For BMRB entry 25588: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (D): N 118.400 118.400 120.695 -2.295 RESID 2 (D): HA 4.614 4.614 4.736 -0.122 RESID 2 (D): C 173.000 173.000 176.478 -3.478 RESID 2 (D): CA 52.020 52.020 53.941 -1.921 RESID 2 (D): CB 38.820 38.820 41.326 -2.506 RESID 2 (D): H 8.311 8.311 8.476 -0.165 RESID 3 (Q): HA 4.354 4.354 4.234 0.120 RESID 3 (Q): C 173.000 173.000 175.982 -2.982 RESID 3 (Q): CA 52.910 52.910 56.435 -3.525 RESID 3 (Q): CB 27.150 27.150 29.564 -2.414 RESID 3 (Q): H 8.321 8.321 8.615 -0.294 RESID 4 (L): N 123.200 123.200 121.489 1.711 RESID 4 (L): HA 4.650 4.650 4.866 -0.216 RESID 4 (L): C 175.100 175.100 175.960 -0.860 RESID 4 (L): CA 51.790 51.790 54.208 -2.418 RESID 4 (L): CB 40.860 40.860 43.446 -2.586 RESID 4 (L): H 8.268 8.268 7.640 0.628 RESID 5 (T): N 113.000 113.000 115.964 -2.964 RESID 5 (T): HA 4.754 4.754 4.663 0.091 RESID 5 (T): C 172.800 172.800 174.790 -1.990 RESID 5 (T): CA 57.880 57.880 59.906 -2.026 RESID 5 (T): CB 68.480 68.480 71.966 -3.486 RESID 5 (T): H 8.682 8.682 8.452 0.230 RESID 6 (E): N 120.500 120.500 122.536 -2.036 RESID 6 (E): HA 3.963 3.963 4.013 -0.050 RESID 6 (E): C 176.800 176.800 178.312 -1.512 RESID 6 (E): CA 57.430 57.430 59.782 -2.352 RESID 6 (E): CB 26.520 26.520 29.719 -3.199 RESID 6 (E): H 8.990 8.990 8.995 -0.005 RESID 7 (E): N 119.600 119.600 118.890 0.710 RESID 7 (E): HA 4.069 4.069 3.966 0.103 RESID 7 (E): C 176.500 176.500 179.059 -2.559 RESID 7 (E): CA 57.380 57.380 59.428 -2.047 RESID 7 (E): CB 26.430 26.430 29.274 -2.844 RESID 7 (E): H 8.668 8.668 8.585 0.083 RESID 8 (Q): N 120.100 120.100 117.992 2.108 RESID 8 (Q): HA 3.869 3.869 4.049 -0.180 RESID 8 (Q): C 175.700 175.700 178.789 -3.089 RESID 8 (Q): CA 55.950 55.950 58.826 -2.876 RESID 8 (Q): CB 26.810 26.810 28.681 -1.871 RESID 8 (Q): H 7.721 7.721 7.594 0.127 RESID 9 (I): N 119.600 119.600 119.043 0.557 RESID 9 (I): HA 3.712 3.712 3.949 -0.237 RESID 9 (I): C 175.100 175.100 177.838 -2.738 RESID 9 (I): CA 63.530 63.530 64.297 -0.767 RESID 9 (I): CB 35.080 35.080 37.767 -2.687 RESID 9 (I): H 8.373 8.373 7.293 1.079 RESID 10 (A): N 121.300 121.300 122.261 -0.961 RESID 10 (A): C 178.400 178.400 179.263 -0.863 RESID 10 (A): CA 52.790 52.790 55.233 -2.443 RESID 10 (A): CB 15.360 15.360 17.916 -2.555 RESID 10 (A): H 7.984 7.984 8.268 -0.284 RESID 11 (E): N 119.500 119.500 119.234 0.266 RESID 11 (E): HA 4.147 4.147 3.858 0.289 RESID 11 (E): C 177.900 177.900 179.055 -1.155 RESID 11 (E): CA 56.670 56.670 59.167 -2.498 RESID 11 (E): CB 26.500 26.500 29.166 -2.666 RESID 11 (E): H 7.779 7.779 7.748 0.031 RESID 12 (F): N 120.200 120.200 118.150 2.050 RESID 12 (F): HA 5.020 5.020 4.309 0.711 RESID 12 (F): C 176.100 176.100 177.906 -1.806 RESID 12 (F): CA 56.610 56.610 61.099 -4.489 RESID 12 (F): CB 35.280 35.280 38.810 -3.530 RESID 12 (F): H 8.562 8.562 7.703 0.859 RESID 13 (K): N 123.500 123.500 120.059 3.441 RESID 13 (K): HA 3.989 3.989 4.072 -0.083 RESID 13 (K): C 176.700 176.700 179.119 -2.419 RESID 13 (K): CA 57.520 57.520 59.774 -2.254 RESID 13 (K): CB 29.310 29.310 32.399 -3.089 RESID 13 (K): H 9.161 9.161 7.538 1.623 RESID 14 (E): N 120.400 120.400 118.339 2.061 RESID 14 (E): HA 4.125 4.125 4.160 -0.035 RESID 14 (E): C 176.800 176.800 179.017 -2.217 RESID 14 (E): CA 56.730 56.730 58.814 -2.084 RESID 14 (E): CB 26.600 26.600 29.413 -2.813 RESID 14 (E): H 7.786 7.786 8.407 -0.621 RESID 15 (A): N 122.600 122.600 121.800 0.800 RESID 15 (A): HA 4.283 4.283 3.945 0.338 RESID 15 (A): C 176.400 176.400 179.196 -2.796 RESID 15 (A): CA 52.590 52.590 54.830 -2.240 RESID 15 (A): CB 15.540 15.540 18.094 -2.554 RESID 15 (A): H 7.981 7.981 8.021 -0.040 RESID 16 (F): N 119.400 119.400 118.086 1.314 RESID 16 (F): HA 3.206 3.206 4.497 -1.291 RESID 16 (F): C 174.600 174.600 177.360 -2.760 RESID 16 (F): CA 59.360 59.360 61.877 -2.517 RESID 16 (F): CB 37.040 37.040 39.332 -2.292 RESID 16 (F): H 8.796 8.796 7.701 1.095 RESID 17 (S): N 112.600 112.600 114.536 -1.936 RESID 17 (S): HA 4.028 4.028 4.370 -0.342 RESID 17 (S): C 172.400 172.400 175.907 -3.507 RESID 17 (S): CA 58.820 58.820 61.286 -2.466 RESID 17 (S): CB 60.680 60.680 63.351 -2.671 RESID 17 (S): H 7.898 7.898 7.923 -0.025 RESID 18 (L): N 121.000 121.000 123.830 -2.830 RESID 18 (L): HA 3.995 3.995 3.915 0.080 RESID 18 (L): C 175.300 175.300 177.650 -2.350 RESID 18 (L): CA 54.490 54.490 57.753 -3.263 RESID 18 (L): CB 38.870 38.870 41.405 -2.535 RESID 18 (L): H 7.426 7.426 7.354 0.072 RESID 19 (F): N 115.200 115.200 115.562 -0.362 RESID 19 (F): C 174.100 174.100 178.143 -4.043 RESID 19 (F): CA 56.640 56.640 61.542 -4.902 RESID 19 (F): CB 38.250 38.250 38.296 -0.046 RESID 19 (F): H 7.309 7.309 7.444 -0.135 RESID 20 (D): N 117.700 117.700 118.629 -0.929 RESID 20 (D): HA 4.540 4.540 4.550 -0.010 RESID 20 (D): C 174.500 174.500 178.204 -3.704 RESID 20 (D): CA 49.720 49.720 54.687 -4.967 RESID 20 (D): CB 36.200 36.200 40.881 -4.681 RESID 20 (D): H 7.814 7.814 7.780 0.034 RESID 21 (K): N 124.400 124.400 119.212 5.188 RESID 21 (K): HA 3.954 3.954 3.917 0.037 RESID 21 (K): C 175.500 175.500 177.668 -2.168 RESID 21 (K): CA 55.890 55.890 59.033 -3.143 RESID 21 (K): CB 30.060 30.060 32.269 -2.209 RESID 21 (K): H 7.652 7.652 7.764 -0.112 RESID 22 (D): N 113.900 113.900 117.034 -3.134 RESID 22 (D): HA 4.585 4.585 4.386 0.199 RESID 22 (D): C 175.000 175.000 177.090 -2.090 RESID 22 (D): CA 50.130 50.130 55.713 -5.583 RESID 22 (D): CB 36.910 36.910 40.962 -4.053 RESID 22 (D): H 8.056 8.056 7.730 0.326 RESID 23 (G): N 109.200 109.200 108.921 0.279 RESID 23 (G): C 172.300 172.300 173.723 -1.423 RESID 23 (G): CA 44.590 44.590 44.496 0.094 RESID 23 (G): H 7.660 7.660 7.663 -0.003 RESID 24 (D): N 118.600 118.600 118.038 0.562 RESID 24 (D): HA 4.617 4.617 4.551 0.066 RESID 24 (D): C 174.200 174.200 175.733 -1.533 RESID 24 (D): CA 49.970 49.970 55.313 -5.343 RESID 24 (D): CB 35.090 35.090 41.007 -5.917 RESID 24 (D): H 8.052 8.052 8.416 -0.364 RESID 25 (G): N 113.400 113.400 107.678 5.722 RESID 25 (G): C 170.600 170.600 173.126 -2.526 RESID 25 (G): CA 43.160 43.160 44.908 -1.748 RESID 25 (G): H 10.570 10.570 7.941 2.629 RESID 26 (T): N 109.100 109.100 117.449 -8.349 RESID 26 (T): HA 5.271 5.271 4.421 0.850 RESID 26 (T): C 170.200 170.200 172.673 -2.473 RESID 26 (T): CA 57.170 57.170 62.071 -4.901 RESID 26 (T): CB 69.920 69.920 72.436 -2.515 RESID 26 (T): H 7.661 7.661 8.124 -0.463 RESID 27 (I): N 127.100 127.100 127.057 0.043 RESID 27 (I): HA 4.971 4.971 4.620 0.351 RESID 27 (I): C 173.400 173.400 174.850 -1.450 RESID 27 (I): CA 57.820 57.820 59.983 -2.163 RESID 27 (I): CB 36.720 36.720 39.244 -2.524 RESID 27 (I): H 9.766 9.766 8.163 1.603 RESID 28 (T): N 116.500 116.500 117.521 -1.021 RESID 28 (T): HA 4.802 4.802 4.990 -0.188 RESID 28 (T): C 173.900 173.900 176.043 -2.143 RESID 28 (T): CA 56.980 56.980 59.464 -2.484 RESID 28 (T): CB 69.730 69.730 72.063 -2.333 RESID 28 (T): H 8.458 8.458 8.373 0.085 RESID 29 (T): N 112.900 112.900 112.919 -0.019 RESID 29 (T): HA 4.169 4.169 4.018 0.151 RESID 29 (T): C 174.500 174.500 176.429 -1.929 RESID 29 (T): CA 63.940 63.940 66.234 -2.294 RESID 29 (T): CB 65.170 65.170 68.562 -3.392 RESID 29 (T): H 9.066 9.066 8.733 0.333 RESID 30 (K): N 120.800 120.800 121.923 -1.123 RESID 30 (K): HA 4.111 4.111 3.991 0.120 RESID 30 (K): C 177.200 177.200 179.024 -1.824 RESID 30 (K): CA 56.530 56.530 59.410 -2.880 RESID 30 (K): CB 29.960 29.960 32.211 -2.251 RESID 30 (K): H 7.664 7.664 7.698 -0.034 RESID 31 (E): N 121.400 121.400 119.189 2.211 RESID 31 (E): HA 4.065 4.065 4.009 0.056 RESID 31 (E): C 176.500 176.500 179.193 -2.693 RESID 31 (E): CA 56.580 56.580 59.071 -2.491 RESID 31 (E): CB 27.160 27.160 29.751 -2.591 RESID 31 (E): H 7.635 7.635 7.466 0.169 RESID 32 (L): N 120.600 120.600 121.022 -0.422 RESID 32 (L): HA 4.082 4.082 4.333 -0.251 RESID 32 (L): C 176.300 176.300 178.937 -2.637 RESID 32 (L): CA 55.410 55.410 57.424 -2.014 RESID 32 (L): CB 39.970 39.970 41.866 -1.896 RESID 32 (L): H 8.699 8.699 7.705 0.994 RESID 33 (G): N 105.600 105.600 104.689 0.911 RESID 33 (G): C 172.500 172.500 176.056 -3.556 RESID 33 (G): CA 45.720 45.720 47.494 -1.774 RESID 33 (G): H 8.616 8.616 8.811 -0.195 RESID 34 (T): N 118.000 118.000 119.212 -1.212 RESID 34 (T): HA 3.913 3.913 3.981 -0.068 RESID 34 (T): C 174.500 174.500 176.372 -1.872 RESID 34 (T): CA 64.250 64.250 66.606 -2.356 RESID 34 (T): CB 66.100 66.100 68.590 -2.490 RESID 34 (T): H 7.867 7.867 7.325 0.542 RESID 35 (V): N 122.100 122.100 121.334 0.766 RESID 35 (V): HA 3.458 3.458 3.635 -0.177 RESID 35 (V): C 176.500 176.500 177.320 -0.820 RESID 35 (V): CA 63.630 63.630 65.969 -2.339 RESID 35 (V): CB 28.120 28.120 31.223 -3.103 RESID 35 (V): H 7.613 7.613 7.732 -0.119 RESID 36 (M): N 118.400 118.400 117.569 0.831 RESID 36 (M): HA 4.095 4.095 4.040 0.055 RESID 36 (M): C 176.500 176.500 177.799 -1.299 RESID 36 (M): CA 56.420 56.420 57.604 -1.184 RESID 36 (M): H 8.440 8.440 7.502 0.938 RESID 37 (R): N 119.000 119.000 118.141 0.859 RESID 37 (R): HA 4.801 4.801 4.037 0.764 RESID 37 (R): C 178.500 178.500 179.359 -0.859 RESID 37 (R): CA 56.420 56.420 59.322 -2.902 RESID 37 (R): H 8.474 8.474 8.066 0.408 RESID 38 (S): N 118.800 118.800 115.113 3.687 RESID 38 (S): HA 4.380 4.380 4.265 0.115 RESID 38 (S): C 172.200 172.200 175.629 -3.429 RESID 38 (S): CA 58.930 58.930 61.545 -2.615 RESID 38 (S): CB 60.200 60.200 62.791 -2.591 RESID 38 (S): H 7.899 7.899 8.009 -0.110 RESID 39 (L): N 120.600 120.600 118.232 2.368 RESID 39 (L): HA 4.495 4.495 4.623 -0.128 RESID 39 (L): C 174.800 174.800 177.585 -2.785 RESID 39 (L): CA 51.930 51.930 53.973 -2.043 RESID 39 (L): H 7.364 7.364 7.373 -0.009 RESID 40 (G): N 106.800 106.800 109.421 -2.621 RESID 40 (G): C 171.700 171.700 174.367 -2.667 RESID 40 (G): CA 42.970 42.970 46.629 -3.659 RESID 40 (G): H 7.862 7.862 8.008 -0.146 RESID 41 (Q): N 118.400 118.400 122.524 -4.124 RESID 41 (Q): HA 4.480 4.480 4.427 0.053 RESID 41 (Q): C 171.400 171.400 173.443 -2.043 RESID 41 (Q): CA 51.890 51.890 55.294 -3.404 RESID 41 (Q): CB 28.080 28.080 31.261 -3.181 RESID 41 (Q): H 7.788 7.788 8.571 -0.783 RESID 42 (N): N 116.300 116.300 123.081 -6.781 RESID 42 (N): HA 5.193 5.193 5.385 -0.192 RESID 42 (N): CA 48.620 48.620 49.589 -0.969 RESID 42 (N): H 8.665 8.665 8.179 0.486 RESID 43 (P): HA 4.735 4.735 4.085 0.650 RESID 43 (P): C 175.100 175.100 178.157 -3.057 RESID 43 (P): CA 59.780 59.780 65.555 -5.774 RESID 43 (P): CB 29.390 29.390 31.652 -2.262 RESID 44 (T): N 112.900 112.900 113.088 -0.188 RESID 44 (T): HA 4.707 4.707 3.958 0.749 RESID 44 (T): C 172.600 172.600 176.832 -4.232 RESID 44 (T): CA 57.830 57.830 66.650 -8.820 RESID 44 (T): CB 68.490 68.490 68.339 0.151 RESID 44 (T): H 8.702 8.702 7.888 0.814 RESID 45 (E): N 120.800 120.800 120.275 0.525 RESID 45 (E): HA 3.975 3.975 4.294 -0.319 RESID 45 (E): C 176.300 176.300 178.453 -2.153 RESID 45 (E): CA 57.460 57.460 58.389 -0.929 RESID 45 (E): CB 26.420 26.420 29.529 -3.109 RESID 45 (E): H 8.789 8.789 8.480 0.309 RESID 46 (A): N 120.700 120.700 123.782 -3.082 RESID 46 (A): HA 4.089 4.089 4.050 0.039 RESID 46 (A): C 177.700 177.700 179.741 -2.041 RESID 46 (A): CA 52.410 52.410 55.336 -2.926 RESID 46 (A): CB 15.650 15.650 17.919 -2.269 RESID 46 (A): H 8.241 8.241 8.271 -0.030 RESID 47 (E): N 118.900 118.900 118.080 0.820 RESID 47 (E): HA 4.002 4.002 4.145 -0.143 RESID 47 (E): C 177.500 177.500 179.253 -1.753 RESID 47 (E): CA 56.410 56.410 58.825 -2.416 RESID 47 (E): CB 27.060 27.060 29.673 -2.613 RESID 47 (E): H 7.682 7.682 7.881 -0.200 RESID 48 (L): N 120.600 120.600 120.306 0.294 RESID 48 (L): HA 4.061 4.061 4.010 0.051 RESID 48 (L): C 175.900 175.900 178.793 -2.893 RESID 48 (L): CA 55.270 55.270 57.069 -1.800 RESID 48 (L): CB 39.740 39.740 41.692 -1.952 RESID 48 (L): H 8.169 8.169 7.479 0.690 RESID 49 (Q): N 118.200 118.200 119.542 -1.342 RESID 49 (Q): HA 3.827 3.827 3.831 -0.004 RESID 49 (Q): C 175.900 175.900 177.557 -1.657 RESID 49 (Q): CA 55.970 55.970 59.233 -3.263 RESID 49 (Q): CB 25.520 25.520 27.758 -2.238 RESID 49 (Q): H 8.179 8.179 8.691 -0.512 RESID 50 (D): N 119.900 119.900 118.935 0.965 RESID 50 (D): HA 4.383 4.383 4.423 -0.040 RESID 50 (D): C 175.900 175.900 178.255 -2.355 RESID 50 (D): CA 54.950 54.950 56.663 -1.713 RESID 50 (D): CB 37.790 37.790 40.547 -2.757 RESID 50 (D): H 8.037 8.037 7.746 0.291 RESID 51 (M): N 119.300 119.300 120.590 -1.290 RESID 51 (M): HA 4.028 4.028 4.120 -0.092 RESID 51 (M): C 176.200 176.200 178.349 -2.149 RESID 51 (M): CA 56.710 56.710 59.095 -2.385 RESID 51 (M): CB 30.570 30.570 32.759 -2.189 RESID 51 (M): H 7.855 7.855 7.256 0.599 RESID 52 (I): N 118.200 118.200 119.663 -1.463 RESID 52 (I): HA 3.489 3.489 3.489 0.000 RESID 52 (I): C 175.100 175.100 177.967 -2.867 RESID 52 (I): CA 62.220 62.220 65.692 -3.472 RESID 52 (I): CB 39.330 39.330 37.594 1.736 RESID 52 (I): H 7.701 7.701 8.853 -1.152 RESID 53 (N): N 117.700 117.700 117.537 0.163 RESID 53 (N): HA 4.361 4.361 4.402 -0.041 RESID 53 (N): C 174.800 174.800 177.705 -2.905 RESID 53 (N): CA 53.290 53.290 55.951 -2.661 RESID 53 (N): CB 35.440 35.440 37.797 -2.357 RESID 53 (N): H 8.529 8.529 7.927 0.602 RESID 54 (E): N 116.400 116.400 120.611 -4.211 RESID 54 (E): HA 4.021 4.021 4.058 -0.037 RESID 54 (E): C 175.000 175.000 179.007 -4.007 RESID 54 (E): CA 56.240 56.240 59.416 -3.176 RESID 54 (E): CB 27.830 27.830 29.738 -1.908 RESID 54 (E): H 7.573 7.573 7.978 -0.405 RESID 55 (V): N 108.400 108.400 118.681 -10.281 RESID 55 (V): HA 4.446 4.446 3.866 0.580 RESID 55 (V): C 173.100 173.100 177.600 -4.500 RESID 55 (V): CA 58.090 58.090 65.174 -7.083 RESID 55 (V): H 7.204 7.204 7.737 -0.533 RESID 56 (D): N 126.900 126.900 119.419 7.481 RESID 56 (D): HA 4.638 4.638 4.525 0.113 RESID 56 (D): CA 51.050 51.050 54.962 -3.912 RESID 56 (D): CB 37.480 37.480 40.931 -3.451 RESID 56 (D): H 7.649 7.649 8.197 -0.548 RESID 57 (A): N 131.900 131.900 121.144 10.756 RESID 57 (A): HA 4.182 4.182 4.187 -0.005 RESID 57 (A): C 176.000 176.000 177.719 -1.719 RESID 57 (A): CA 51.690 51.690 53.230 -1.540 RESID 57 (A): CB 16.900 16.900 18.107 -1.206 RESID 57 (A): H 8.458 8.458 7.913 0.545 RESID 58 (D): N 113.800 113.800 118.554 -4.754 RESID 58 (D): HA 4.611 4.611 4.417 0.194 RESID 58 (D): C 175.200 175.200 177.098 -1.898 RESID 58 (D): CA 50.040 50.040 55.471 -5.431 RESID 58 (D): CB 37.200 37.200 40.687 -3.487 RESID 58 (D): H 8.125 8.125 7.658 0.467 RESID 59 (G): N 108.400 108.400 105.966 2.434 RESID 59 (G): C 172.500 172.500 173.381 -0.881 RESID 59 (G): CA 44.660 44.660 45.205 -0.545 RESID 59 (G): H 7.550 7.550 7.792 -0.242 RESID 60 (N): N 120.600 120.600 116.739 3.861 RESID 60 (N): HA 4.487 4.487 4.707 -0.220 RESID 60 (N): C 174.800 174.800 174.774 0.026 RESID 60 (N): CA 51.180 51.180 52.704 -1.524 RESID 60 (N): CB 37.840 37.840 39.140 -1.300 RESID 60 (N): H 8.356 8.356 8.181 0.175 RESID 61 (G): N 113.300 113.300 106.374 6.926 RESID 61 (G): C 171.100 171.100 173.806 -2.706 RESID 61 (G): CA 42.830 42.830 45.753 -2.923 RESID 61 (G): H 10.610 10.610 8.725 1.885 RESID 62 (T): N 112.900 112.900 112.067 0.833 RESID 62 (T): HA 4.756 4.756 4.994 -0.238 RESID 62 (T): C 170.500 170.500 173.313 -2.813 RESID 62 (T): CA 57.050 57.050 59.749 -2.700 RESID 62 (T): CB 69.100 69.100 72.164 -3.064 RESID 62 (T): H 8.111 8.111 7.746 0.365 RESID 63 (I): N 123.900 123.900 123.547 0.353 RESID 63 (I): HA 5.152 5.152 4.328 0.824 RESID 63 (I): C 172.900 172.900 174.389 -1.489 RESID 63 (I): CA 57.360 57.360 60.316 -2.956 RESID 63 (I): CB 36.860 36.860 41.609 -4.749 RESID 63 (I): H 8.905 8.905 8.974 -0.069 RESID 64 (D): N 128.200 128.200 126.316 1.884 RESID 64 (D): HA 5.342 5.342 4.686 0.656 RESID 64 (D): C 173.700 173.700 176.963 -3.263 RESID 64 (D): CA 49.470 49.470 54.760 -5.290 RESID 64 (D): CB 39.650 39.650 41.685 -2.035 RESID 64 (D): H 8.778 8.778 8.643 0.135 RESID 65 (F): N 118.700 118.700 120.498 -1.798 RESID 65 (F): CA 61.020 61.020 63.229 -2.209 RESID 65 (F): H 8.903 8.903 8.996 -0.093 RESID 66 (P): C 177.400 177.400 178.885 -1.485 RESID 66 (P): CA 63.960 63.960 66.162 -2.202 RESID 66 (P): CB 28.060 28.060 31.411 -3.351 RESID 67 (E): N 117.600 117.600 116.880 0.720 RESID 67 (E): C 176.100 176.100 178.612 -2.512 RESID 67 (E): CA 56.070 56.070 58.319 -2.249 RESID 67 (E): CB 26.750 26.750 29.316 -2.566 RESID 67 (E): H 7.894 7.894 8.689 -0.795 RESID 68 (F): N 123.500 123.500 123.016 0.484 RESID 68 (F): C 174.400 174.400 176.593 -2.193 RESID 68 (F): CA 58.610 58.610 61.706 -3.096 RESID 68 (F): CB 37.520 37.520 38.927 -1.407 RESID 68 (F): H 8.826 8.826 8.042 0.784 RESID 69 (L): N 119.000 119.000 118.112 0.888 RESID 69 (L): HA 3.334 3.334 3.785 -0.451 RESID 69 (L): C 176.600 176.600 179.085 -2.485 RESID 69 (L): CA 55.350 55.350 58.209 -2.859 RESID 69 (L): CB 38.180 38.180 41.540 -3.360 RESID 69 (L): H 8.321 8.321 8.185 0.136 RESID 70 (T): N 115.500 115.500 115.337 0.163 RESID 70 (T): HA 4.317 4.317 3.911 0.406 RESID 70 (T): C 173.400 173.400 176.263 -2.863 RESID 70 (T): CA 63.720 63.720 66.764 -3.044 RESID 70 (T): CB 65.630 65.630 68.521 -2.891 RESID 70 (T): H 7.476 7.476 7.593 -0.117 RESID 71 (M): N 121.700 121.700 121.522 0.178 RESID 71 (M): HA 3.758 3.758 3.989 -0.231 RESID 71 (M): C 175.600 175.600 177.767 -2.167 RESID 71 (M): CA 56.370 56.370 59.345 -2.975 RESID 71 (M): CB 30.590 30.590 32.593 -2.002 RESID 71 (M): H 7.774 7.774 8.355 -0.581 RESID 72 (M): N 116.900 116.900 117.099 -0.199 RESID 72 (M): HA 3.993 3.993 3.997 -0.004 RESID 72 (M): C 175.900 175.900 178.433 -2.533 RESID 72 (M): CA 53.200 53.200 57.143 -3.943 RESID 72 (M): CB 28.520 28.520 30.774 -2.254 RESID 72 (M): H 8.082 8.082 8.129 -0.047 RESID 73 (A): N 122.300 122.300 123.267 -0.967 RESID 73 (A): HA 4.074 4.074 3.949 0.125 RESID 73 (A): C 177.200 177.200 179.310 -2.110 RESID 73 (A): CA 51.970 51.970 55.092 -3.122 RESID 73 (A): CB 15.740 15.740 18.385 -2.645 RESID 73 (A): H 8.149 8.149 8.226 -0.077 RESID 74 (R): N 116.600 116.600 117.087 -0.487 RESID 74 (R): C 175.200 175.200 178.661 -3.461 RESID 74 (R): CA 55.560 55.560 58.783 -3.223 RESID 74 (R): CB 27.650 27.650 30.242 -2.592 RESID 74 (R): H 7.564 7.564 7.823 -0.259 RESID 75 (K): N 118.800 118.800 117.258 1.542 RESID 75 (K): HA 4.195 4.195 4.148 0.047 RESID 75 (K): C 175.100 175.100 177.561 -2.461 RESID 75 (K): CA 54.730 54.730 57.661 -2.931 RESID 75 (K): H 7.668 7.668 8.063 -0.395 RESID 76 (M): N 118.300 118.300 118.247 0.053 RESID 76 (M): HA 4.331 4.331 4.577 -0.246 RESID 76 (M): C 173.900 173.900 174.751 -0.851 RESID 76 (M): CA 54.010 54.010 52.818 1.192 RESID 76 (M): H 7.861 7.861 8.220 -0.359 RESID 77 (K): N 120.200 120.200 124.051 -3.851 RESID 77 (K): HA 4.298 4.298 4.316 -0.018 RESID 77 (K): C 173.800 173.800 176.938 -3.138 RESID 77 (K): CA 54.070 54.070 56.120 -2.050 RESID 77 (K): CB 30.370 30.370 33.636 -3.266 RESID 77 (K): H 7.797 7.797 8.429 -0.632 RESID 78 (D): N 121.400 121.400 124.339 -2.939 RESID 78 (D): HA 4.673 4.673 4.391 0.282 RESID 78 (D): C 173.900 173.900 177.577 -3.677 RESID 78 (D): CA 51.900 51.900 55.170 -3.270 RESID 78 (D): CB 38.510 38.510 41.463 -2.953 RESID 78 (D): H 8.191 8.191 8.614 -0.423 RESID 79 (T): N 114.600 114.600 109.725 4.875 RESID 79 (T): HA 4.263 4.263 4.089 0.174 RESID 79 (T): C 171.900 171.900 175.444 -3.544 RESID 79 (T): CA 59.510 59.510 65.028 -5.518 RESID 79 (T): CB 67.090 67.090 68.704 -1.614 RESID 79 (T): H 8.063 8.063 8.379 -0.316 RESID 80 (D): N 123.100 123.100 122.388 0.712 RESID 80 (D): HA 4.712 4.712 4.551 0.161 RESID 80 (D): C 173.900 173.900 178.191 -4.291 RESID 80 (D): CA 51.900 51.900 56.505 -4.605 RESID 80 (D): CB 38.670 38.670 39.526 -0.856 RESID 80 (D): H 8.423 8.423 8.652 -0.229 RESID 81 (S): N 116.900 116.900 115.832 1.068 RESID 81 (S): HA 4.498 4.498 4.184 0.314 RESID 81 (S): C 172.700 172.700 175.771 -3.071 RESID 81 (S): CA 56.360 56.360 60.870 -4.510 RESID 81 (S): CB 61.310 61.310 62.728 -1.418 RESID 81 (S): H 8.357 8.357 7.706 0.651 RESID 82 (E): N 122.800 122.800 122.754 0.046 RESID 82 (E): HA 4.128 4.128 3.811 0.317 RESID 82 (E): C 175.300 175.300 178.604 -3.304 RESID 82 (E): CA 56.270 56.270 59.709 -3.438 RESID 82 (E): CB 26.750 26.750 29.471 -2.721 RESID 82 (E): H 8.532 8.532 7.813 0.719 RESID 83 (E): N 119.400 119.400 117.231 2.169 RESID 83 (E): HA 4.034 4.034 4.137 -0.103 RESID 83 (E): C 176.000 176.000 178.999 -2.999 RESID 83 (E): CA 57.070 57.070 58.889 -1.819 RESID 83 (E): H 8.365 8.365 7.698 0.667 RESID 84 (E): N 118.700 118.700 119.515 -0.815 RESID 84 (E): HA 4.147 4.147 4.124 0.023 RESID 84 (E): C 177.000 177.000 179.357 -2.357 RESID 84 (E): CA 56.670 56.670 58.646 -1.976 RESID 84 (E): CB 26.800 26.800 29.594 -2.794 RESID 84 (E): H 8.073 8.073 7.482 0.591 RESID 85 (I): N 122.200 122.200 119.528 2.672 RESID 85 (I): HA 3.994 3.994 3.631 0.363 RESID 85 (I): C 175.300 175.300 177.635 -2.335 RESID 85 (I): CA 62.130 62.130 63.907 -1.777 RESID 85 (I): CB 34.500 34.500 37.322 -2.822 RESID 85 (I): H 8.043 8.043 8.762 -0.719 RESID 86 (R): N 121.700 121.700 120.078 1.622 RESID 86 (R): C 176.700 176.700 178.960 -2.260 RESID 86 (R): CA 57.360 57.360 59.879 -2.519 RESID 86 (R): CB 27.050 27.050 29.746 -2.696 RESID 86 (R): H 8.415 8.415 7.774 0.641 RESID 87 (E): N 118.600 118.600 119.628 -1.028 RESID 87 (E): HA 4.109 4.109 4.159 -0.050 RESID 87 (E): C 175.900 175.900 177.790 -1.890 RESID 87 (E): CA 56.430 56.430 58.865 -2.435 RESID 87 (E): CB 26.550 26.550 29.320 -2.771 RESID 87 (E): H 8.056 8.056 7.833 0.223 RESID 88 (A): N 122.000 122.000 120.895 1.105 RESID 88 (A): HA 4.218 4.218 4.219 -0.001 RESID 88 (A): C 176.600 176.600 179.134 -2.534 RESID 88 (A): CA 52.450 52.450 54.053 -1.603 RESID 88 (A): CB 15.300 15.300 18.053 -2.753 RESID 88 (A): H 7.934 7.934 7.477 0.457 RESID 89 (F): N 118.900 118.900 120.679 -1.779 RESID 89 (F): HA 3.151 3.151 4.203 -1.052 RESID 89 (F): C 173.800 173.800 177.287 -3.487 RESID 89 (F): CA 59.500 59.500 61.689 -2.189 RESID 89 (F): CB 36.370 36.370 39.076 -2.706 RESID 89 (F): H 8.537 8.537 7.864 0.673 RESID 90 (R): N 115.600 115.600 118.838 -3.238 RESID 90 (R): HA 3.864 3.864 3.726 0.138 RESID 90 (R): C 175.500 175.500 177.956 -2.456 RESID 90 (R): CA 56.110 56.110 59.266 -3.156 RESID 90 (R): CB 27.650 27.650 30.109 -2.459 RESID 90 (R): H 7.656 7.656 7.835 -0.179 RESID 91 (V): N 118.300 118.300 118.067 0.233 RESID 91 (V): HA 3.487 3.487 3.771 -0.284 RESID 91 (V): C 174.700 174.700 178.382 -3.682 RESID 91 (V): CA 63.010 63.010 65.933 -2.922 RESID 91 (V): H 7.496 7.496 7.419 0.077 RESID 92 (F): N 116.300 116.300 119.399 -3.099 RESID 92 (F): C 174.300 174.300 176.038 -1.738 RESID 92 (F): CA 57.410 57.410 60.854 -3.444 RESID 92 (F): CB 37.620 37.620 39.612 -1.992 RESID 92 (F): H 7.460 7.460 8.631 -1.171 RESID 93 (D): N 116.900 116.900 117.975 -1.075 RESID 93 (D): HA 4.504 4.504 4.722 -0.218 RESID 93 (D): C 174.900 174.900 175.672 -0.772 RESID 93 (D): CA 49.540 49.540 52.543 -3.003 RESID 93 (D): H 7.821 7.821 8.119 -0.298 RESID 94 (K): N 125.900 125.900 123.801 2.099 RESID 94 (K): HA 3.888 3.888 4.108 -0.220 RESID 94 (K): C 175.700 175.700 177.517 -1.817 RESID 94 (K): CA 56.410 56.410 58.451 -2.041 RESID 94 (K): CB 30.170 30.170 32.647 -2.477 RESID 94 (K): H 7.689 7.689 8.237 -0.548 RESID 95 (D): N 114.000 114.000 116.997 -2.997 RESID 95 (D): HA 4.554 4.554 4.377 0.177 RESID 95 (D): C 175.100 175.100 177.912 -2.812 RESID 95 (D): CA 50.320 50.320 55.555 -5.235 RESID 95 (D): CB 36.990 36.990 40.128 -3.138 RESID 95 (D): H 8.179 8.179 8.205 -0.026 RESID 96 (G): N 109.300 109.300 109.864 -0.564 RESID 96 (G): C 172.500 172.500 175.638 -3.138 RESID 96 (G): CA 44.500 44.500 46.642 -2.142 RESID 96 (G): H 7.765 7.765 8.407 -0.642 RESID 97 (N): N 119.600 119.600 122.975 -3.375 RESID 97 (N): HA 4.644 4.644 4.604 0.040 RESID 97 (N): C 173.400 173.400 174.936 -1.536 RESID 97 (N): CA 50.070 50.070 54.034 -3.964 RESID 97 (N): CB 35.520 35.520 38.929 -3.409 RESID 97 (N): H 8.302 8.302 8.548 -0.246 RESID 98 (G): N 113.000 113.000 105.487 7.513 RESID 98 (G): C 169.800 169.800 171.957 -2.157 RESID 98 (G): CA 42.510 42.510 43.538 -1.028 RESID 98 (G): H 10.620 10.620 7.390 3.230 RESID 99 (Y): N 115.900 115.900 117.133 -1.233 RESID 99 (Y): HA 5.036 5.036 4.838 0.198 RESID 99 (Y): C 171.900 171.900 175.694 -3.794 RESID 99 (Y): CA 53.390 53.390 56.171 -2.781 RESID 99 (Y): CB 40.530 40.530 40.779 -0.249 RESID 99 (Y): H 7.597 7.597 7.731 -0.134 RESID 100 (I): N 127.400 127.400 122.883 4.517 RESID 100 (I): HA 4.779 4.779 4.232 0.547 RESID 100 (I): C 172.900 172.900 176.497 -3.597 RESID 100 (I): CA 57.660 57.660 61.645 -3.985 RESID 100 (I): CB 35.950 35.950 38.529 -2.579 RESID 100 (I): H 10.120 10.120 8.390 1.730 RESID 101 (S): N 123.800 123.800 123.016 0.784 RESID 101 (S): C 172.600 172.600 175.764 -3.164 RESID 101 (S): CA 53.180 53.180 56.817 -3.637 RESID 101 (S): CB 63.970 63.970 65.589 -1.619 RESID 101 (S): H 8.944 8.944 8.201 0.743 RESID 102 (A): N 122.900 122.900 124.032 -1.132 RESID 102 (A): HA 3.914 3.914 4.056 -0.142 RESID 102 (A): C 176.700 176.700 179.060 -2.360 RESID 102 (A): CA 53.300 53.300 55.275 -1.975 RESID 102 (A): CB 15.450 15.450 18.242 -2.792 RESID 102 (A): H 9.178 9.178 9.067 0.111 RESID 103 (A): N 118.400 118.400 121.816 -3.416 RESID 103 (A): C 178.700 178.700 179.861 -1.161 RESID 103 (A): CA 52.550 52.550 54.883 -2.333 RESID 103 (A): CB 15.880 15.880 18.314 -2.434 RESID 103 (A): H 8.205 8.205 7.856 0.349 RESID 104 (E): N 119.700 119.700 118.567 1.133 RESID 104 (E): C 176.600 176.600 178.994 -2.394 RESID 104 (E): CA 56.640 56.640 58.909 -2.269 RESID 104 (E): CB 26.640 26.640 29.636 -2.996 RESID 104 (E): H 7.835 7.835 7.722 0.113 RESID 105 (L): N 121.000 121.000 121.262 -0.262 RESID 105 (L): HA 4.099 4.099 4.053 0.046 RESID 105 (L): C 175.800 175.800 178.111 -2.311 RESID 105 (L): CA 55.660 55.660 57.904 -2.244 RESID 105 (L): CB 34.560 34.560 41.947 -7.386 RESID 105 (L): H 8.571 8.571 8.212 0.359 RESID 106 (R): N 117.500 117.500 118.814 -1.314 RESID 106 (R): C 176.000 176.000 178.092 -2.092 RESID 106 (R): CA 57.230 57.230 60.096 -2.866 RESID 106 (R): H 8.522 8.522 7.891 0.631 RESID 107 (H): N 119.000 119.000 118.061 0.939 RESID 107 (H): HA 4.286 4.286 4.320 -0.034 RESID 107 (H): C 174.900 174.900 177.600 -2.700 RESID 107 (H): CA 57.090 57.090 59.705 -2.615 RESID 107 (H): H 7.889 7.889 7.743 0.146 RESID 108 (V): N 118.900 118.900 119.680 -0.780 RESID 108 (V): HA 3.485 3.485 3.646 -0.161 RESID 108 (V): C 175.400 175.400 178.153 -2.753 RESID 108 (V): CA 63.520 63.520 66.424 -2.904 RESID 108 (V): CB 29.200 29.200 31.454 -2.254 RESID 108 (V): H 7.958 7.958 7.504 0.454 RESID 109 (M): N 116.400 116.400 118.152 -1.752 RESID 109 (M): HA 4.331 4.331 4.213 0.118 RESID 109 (M): C 176.000 176.000 178.786 -2.786 RESID 109 (M): CA 54.910 54.910 57.764 -2.854 RESID 109 (M): CB 28.750 28.750 31.211 -2.461 RESID 109 (M): H 8.247 8.247 8.476 -0.229 RESID 110 (T): N 114.900 114.900 115.594 -0.694 RESID 110 (T): HA 4.152 4.152 4.240 -0.088 RESID 110 (T): C 175.000 175.000 175.963 -0.963 RESID 110 (T): CA 63.270 63.270 65.858 -2.588 RESID 110 (T): CB 66.230 66.230 68.387 -2.157 RESID 110 (T): H 8.125 8.125 8.192 -0.067 RESID 111 (N): N 122.200 122.200 117.917 4.283 RESID 111 (N): HA 4.437 4.437 4.458 -0.021 RESID 111 (N): C 173.700 173.700 177.589 -3.889 RESID 111 (N): CA 53.070 53.070 55.240 -2.170 RESID 111 (N): CB 35.820 35.820 38.461 -2.640 RESID 111 (N): H 7.867 7.867 7.493 0.374 RESID 112 (L): N 119.100 119.100 119.103 -0.003 RESID 112 (L): HA 4.333 4.333 4.102 0.231 RESID 112 (L): C 174.700 174.700 176.906 -2.206 RESID 112 (L): CA 52.760 52.760 56.562 -3.802 RESID 112 (L): CB 39.450 39.450 42.699 -3.249 RESID 112 (L): H 7.850 7.850 7.301 0.549 RESID 113 (G): N 106.800 106.800 103.988 2.812 RESID 113 (G): C 171.700 171.700 172.171 -0.471 RESID 113 (G): CA 42.790 42.790 45.061 -2.271 RESID 113 (G): H 7.830 7.830 7.472 0.358 RESID 114 (E): N 120.600 120.600 119.214 1.386 RESID 114 (E): HA 4.400 4.400 4.650 -0.250 RESID 114 (E): C 172.800 172.800 177.181 -4.381 RESID 114 (E): CA 52.670 52.670 56.070 -3.400 RESID 114 (E): CB 27.960 27.960 30.519 -2.559 RESID 114 (E): H 7.914 7.914 8.683 -0.769 RESID 115 (K): N 124.000 124.000 120.101 3.899 RESID 115 (K): HA 4.357 4.357 4.143 0.214 RESID 115 (K): C 173.000 173.000 176.626 -3.626 RESID 115 (K): CA 53.020 53.020 58.330 -5.310 RESID 115 (K): CB 29.410 29.410 32.736 -3.326 RESID 115 (K): H 8.505 8.505 8.415 0.090 RESID 116 (L): N 125.000 125.000 117.198 7.802 RESID 116 (L): HA 4.759 4.759 4.658 0.101 RESID 116 (L): C 175.300 175.300 176.809 -1.509 RESID 116 (L): CA 51.420 51.420 53.214 -1.794 RESID 116 (L): CB 42.110 42.110 43.687 -1.577 RESID 116 (L): H 8.076 8.076 7.701 0.375 RESID 117 (T): N 114.500 114.500 109.921 4.579 RESID 117 (T): HA 4.453 4.453 4.272 0.181 RESID 117 (T): C 172.800 172.800 174.269 -1.469 RESID 117 (T): CA 57.970 57.970 61.663 -3.693 RESID 117 (T): CB 68.610 68.610 69.957 -1.347 RESID 117 (T): H 9.116 9.116 8.216 0.900 RESID 118 (D): N 121.000 121.000 119.484 1.516 RESID 118 (D): HA 4.196 4.196 4.622 -0.426 RESID 118 (D): C 175.900 175.900 177.680 -1.780 RESID 118 (D): CA 55.360 55.360 56.609 -1.249 RESID 118 (D): CB 37.110 37.110 40.959 -3.849 RESID 118 (D): H 8.847 8.847 8.664 0.183 RESID 119 (E): N 119.100 119.100 119.675 -0.575 RESID 119 (E): HA 4.070 4.070 4.418 -0.348 RESID 119 (E): C 176.500 176.500 177.537 -1.037 RESID 119 (E): CA 57.280 57.280 58.715 -1.435 RESID 119 (E): CB 26.430 26.430 29.593 -3.163 RESID 119 (E): H 8.626 8.626 8.477 0.149 RESID 120 (E): N 120.500 120.500 118.539 1.961 RESID 120 (E): HA 3.990 3.990 4.063 -0.073 RESID 120 (E): C 177.400 177.400 178.686 -1.286 RESID 120 (E): CA 56.590 56.590 59.401 -2.811 RESID 120 (E): CB 27.790 27.790 28.111 -0.321 RESID 120 (E): H 7.724 7.724 8.892 -1.168 RESID 121 (V): N 121.100 121.100 115.273 5.827 RESID 121 (V): HA 3.587 3.587 3.837 -0.250 RESID 121 (V): C 174.600 174.600 177.605 -3.005 RESID 121 (V): CA 64.310 64.310 65.385 -1.075 RESID 121 (V): CB 28.380 28.380 31.058 -2.678 RESID 121 (V): H 8.062 8.062 7.860 0.202 RESID 122 (D): N 119.600 119.600 121.375 -1.775 RESID 122 (D): HA 4.309 4.309 4.349 -0.040 RESID 122 (D): C 176.500 176.500 178.074 -1.574 RESID 122 (D): CA 55.000 55.000 57.267 -2.267 RESID 122 (D): CB 37.900 37.900 40.296 -2.396 RESID 122 (D): H 8.007 8.007 7.925 0.082 RESID 123 (E): N 119.300 119.300 117.409 1.891 RESID 123 (E): HA 3.998 3.998 4.290 -0.292 RESID 123 (E): C 175.400 175.400 178.256 -2.856 RESID 123 (E): CA 56.660 56.660 57.836 -1.176 RESID 123 (E): CB 26.790 26.790 30.384 -3.594 RESID 123 (E): H 7.967 7.967 8.245 -0.278 RESID 124 (M): N 119.600 119.600 120.700 -1.100 RESID 124 (M): HA 4.033 4.033 4.191 -0.158 RESID 124 (M): C 176.500 176.500 178.356 -1.856 RESID 124 (M): CA 56.970 56.970 58.235 -1.265 RESID 124 (M): CB 30.470 30.470 32.501 -2.031 RESID 124 (M): H 7.789 7.789 8.388 -0.599 RESID 125 (I): N 118.500 118.500 116.730 1.770 RESID 125 (I): HA 3.499 3.499 3.758 -0.259 RESID 125 (I): C 174.600 174.600 177.458 -2.858 RESID 125 (I): CA 61.190 61.190 63.675 -2.485 RESID 125 (I): CB 33.510 33.510 37.436 -3.926 RESID 125 (I): H 7.940 7.940 7.975 -0.035 RESID 126 (R): N 118.300 118.300 119.734 -1.434 RESID 126 (R): HA 4.008 4.008 4.059 -0.051 RESID 126 (R): C 176.800 176.800 178.328 -1.528 RESID 126 (R): CA 57.100 57.100 59.414 -2.314 RESID 126 (R): CB 27.570 27.570 30.389 -2.819 RESID 126 (R): H 8.168 8.168 7.337 0.831 RESID 127 (E): N 116.300 116.300 119.399 -3.099 RESID 127 (E): HA 3.983 3.983 4.207 -0.224 RESID 127 (E): C 174.700 174.700 177.480 -2.780 RESID 127 (E): CA 55.880 55.880 58.201 -2.321 RESID 127 (E): CB 26.940 26.940 29.575 -2.635 RESID 127 (E): H 7.918 7.918 7.816 0.102 RESID 128 (A): N 119.100 119.100 120.284 -1.184 RESID 128 (A): HA 4.418 4.418 4.171 0.247 RESID 128 (A): CA 49.510 49.510 53.754 -4.244 RESID 128 (A): CB 18.740 18.740 18.852 -0.112 RESID 128 (A): H 7.354 7.354 7.602 -0.248 RESID 129 (D): N 117.400 117.400 117.462 -0.062 RESID 129 (D): HA 4.502 4.502 4.642 -0.140 RESID 129 (D): C 173.400 173.400 177.132 -3.732 RESID 129 (D): CA 51.410 51.410 53.028 -1.618 RESID 129 (D): CB 37.700 37.700 42.035 -4.335 RESID 129 (D): H 7.871 7.871 7.665 0.206 RESID 130 (I): N 128.000 128.000 121.656 6.344 RESID 130 (I): HA 3.917 3.917 3.920 -0.003 RESID 130 (I): C 175.300 175.300 176.714 -1.414 RESID 130 (I): CA 60.710 60.710 62.914 -2.204 RESID 130 (I): CB 35.810 35.810 37.498 -1.688 RESID 130 (I): H 8.384 8.384 8.481 -0.097 RESID 131 (D): N 116.800 116.800 119.966 -3.166 RESID 131 (D): HA 4.550 4.550 4.475 0.075 RESID 131 (D): C 175.600 175.600 177.554 -1.954 RESID 131 (D): CA 51.220 51.220 55.836 -4.616 RESID 131 (D): CB 37.230 37.230 41.295 -4.065 RESID 131 (D): H 8.281 8.281 7.937 0.344 RESID 132 (G): N 108.500 108.500 107.443 1.057 RESID 132 (G): C 172.600 172.600 175.154 -2.554 RESID 132 (G): CA 44.850 44.850 46.062 -1.212 RESID 132 (G): H 7.575 7.575 8.262 -0.687 RESID 133 (D): N 120.800 120.800 119.481 1.319 RESID 133 (D): HA 4.464 4.464 4.583 -0.119 RESID 133 (D): C 174.900 174.900 177.124 -2.224 RESID 133 (D): CA 50.990 50.990 53.022 -2.032 RESID 133 (D): CB 37.590 37.590 40.925 -3.335 RESID 133 (D): H 8.326 8.326 7.739 0.587 RESID 134 (G): N 112.900 112.900 109.442 3.458 RESID 134 (G): C 170.200 170.200 172.508 -2.308 RESID 134 (G): CA 43.050 43.050 45.548 -2.498 RESID 134 (G): H 10.310 10.310 7.818 2.492 RESID 135 (Q): N 115.400 115.400 120.745 -5.345 RESID 135 (Q): HA 4.860 4.860 5.212 -0.352 RESID 135 (Q): C 172.100 172.100 173.638 -1.538 RESID 135 (Q): CA 50.530 50.530 54.179 -3.649 RESID 135 (Q): CB 30.020 30.020 32.885 -2.865 RESID 135 (Q): H 7.937 7.937 8.052 -0.115 RESID 136 (V): N 125.500 125.500 122.537 2.963 RESID 136 (V): HA 5.190 5.190 4.659 0.531 RESID 136 (V): C 173.200 173.200 174.479 -1.279 RESID 136 (V): CA 59.100 59.100 60.598 -1.498 RESID 136 (V): CB 30.920 30.920 34.803 -3.883 RESID 136 (V): H 9.112 9.112 8.676 0.436 RESID 137 (N): N 129.000 129.000 122.621 6.379 RESID 137 (N): HA 5.232 5.232 5.277 -0.045 RESID 137 (N): C 172.200 172.200 174.852 -2.652 RESID 137 (N): CA 48.460 48.460 51.861 -3.401 RESID 137 (N): CB 35.690 35.690 41.816 -6.126 RESID 137 (N): H 9.509 9.509 8.235 1.274 RESID 138 (Y): N 118.400 118.400 123.033 -4.633 RESID 138 (Y): HA 3.424 3.424 4.310 -0.886 RESID 138 (Y): C 173.500 173.500 177.145 -3.645 RESID 138 (Y): CA 60.030 60.030 63.014 -2.984 RESID 138 (Y): H 8.420 8.420 9.313 -0.893 RESID 139 (E): N 118.400 118.400 118.330 0.070 RESID 139 (E): HA 3.641 3.641 3.902 -0.261 RESID 139 (E): C 177.900 177.900 179.053 -1.153 RESID 139 (E): CA 57.740 57.740 60.081 -2.341 RESID 139 (E): CB 26.390 26.390 28.774 -2.384 RESID 139 (E): H 8.066 8.066 8.957 -0.891 RESID 140 (E): N 119.900 119.900 119.403 0.497 RESID 140 (E): C 176.700 176.700 178.738 -2.038 RESID 140 (E): CA 55.900 55.900 58.646 -2.746 RESID 140 (E): CB 27.200 27.200 29.262 -2.062 RESID 140 (E): H 8.728 8.728 8.407 0.321 RESID 141 (F): N 124.600 124.600 120.766 3.834 RESID 141 (F): HA 3.984 3.984 4.092 -0.108 RESID 141 (F): C 174.200 174.200 177.480 -3.280 RESID 141 (F): CA 58.960 58.960 62.213 -3.253 RESID 141 (F): CB 37.270 37.270 38.700 -1.430 RESID 141 (F): H 8.920 8.920 8.429 0.491 RESID 142 (V): N 119.300 119.300 117.863 1.437 RESID 142 (V): HA 3.121 3.121 3.488 -0.367 RESID 142 (V): C 176.900 176.900 177.441 -0.541 RESID 142 (V): CA 64.430 64.430 66.530 -2.100 RESID 142 (V): H 8.536 8.536 7.259 1.277 RESID 143 (Q): N 118.200 118.200 117.534 0.666 RESID 143 (Q): HA 3.851 3.851 3.991 -0.140 RESID 143 (Q): C 175.300 175.300 178.881 -3.581 RESID 143 (Q): CA 56.260 56.260 57.951 -1.691 RESID 143 (Q): H 7.404 7.404 7.426 -0.022 RESID 144 (M): N 119.400 119.400 118.990 0.410 RESID 144 (M): HA 4.107 4.107 4.163 -0.056 RESID 144 (M): C 175.400 175.400 176.536 -1.136 RESID 144 (M): CA 55.500 55.500 58.177 -2.677 RESID 144 (M): CB 30.460 30.460 33.285 -2.825 RESID 144 (M): H 7.878 7.878 7.878 -0.000 RESID 145 (M): N 115.000 115.000 117.008 -2.008 RESID 145 (M): HA 4.281 4.281 4.645 -0.364 RESID 145 (M): C 174.900 174.900 174.744 0.156 RESID 145 (M): CA 52.740 52.740 55.279 -2.539 RESID 145 (M): H 7.852 7.852 7.426 0.426 RESID 146 (T): N 111.100 111.100 117.381 -6.281 RESID 146 (T): HA 4.306 4.306 4.441 -0.135 RESID 146 (T): C 171.600 171.600 173.516 -1.916 RESID 146 (T): CA 59.830 59.830 61.623 -1.792 RESID 146 (T): CB 67.510 67.510 69.221 -1.711 RESID 146 (T): H 7.571 7.571 8.406 -0.835 RESID 147 (A): N 126.300 126.300 126.621 -0.321 RESID 147 (A): HA 4.300 4.300 4.094 0.206 RESID 147 (A): C 174.000 174.000 176.528 -2.528 RESID 147 (A): CA 50.190 50.190 54.072 -3.882 RESID 147 (A): CB 16.480 16.480 19.481 -3.001 RESID 147 (A): H 7.723 7.723 7.803 -0.080 N HA C CA CB H RESID 3 (Q): ----- 0.120 -2.982 -3.525 -2.414 -0.294 RESID 4 (L): 1.711 -0.216 -0.860 -2.418 -2.586 0.628 RESID 5 (T): -2.964 0.091 -1.990 -2.026 -3.486 0.230 RESID 6 (E): -2.036 -0.050 -1.512 -2.352 -3.199 -0.005 RESID 7 (E): 0.710 0.103 -2.559 -2.047 -2.844 0.083 RESID 8 (Q): 2.108 -0.180 -3.089 -2.876 -1.871 0.127 RESID 9 (I): 0.557 -0.237 -2.738 -0.767 -2.687 1.079 RESID 10 (A): -0.961 ----- -0.863 -2.443 -2.555 -0.284 RESID 11 (E): 0.266 0.289 -1.155 -2.498 -2.666 0.031 RESID 12 (F): 2.050 0.711 -1.806 -4.489 -3.530 0.859 RESID 13 (K): 3.441 -0.083 -2.419 -2.254 -3.089 1.623 RESID 14 (E): 2.061 -0.035 -2.217 -2.084 -2.813 -0.621 RESID 15 (A): 0.800 0.338 -2.796 -2.240 -2.554 -0.040 RESID 16 (F): 1.314 -1.291 -2.760 -2.517 -2.292 1.095 RESID 17 (S): -1.936 -0.342 -3.507 -2.466 -2.671 -0.025 RESID 18 (L): -2.830 0.080 -2.350 -3.263 -2.535 0.072 RESID 19 (F): -0.362 ----- -4.043 -4.902 -0.046 -0.135 RESID 20 (D): -0.929 -0.010 -3.704 -4.967 -4.681 0.034 RESID 21 (K): 5.188 0.037 -2.168 -3.143 -2.209 -0.112 RESID 22 (D): -3.134 0.199 -2.090 -5.583 -4.053 0.326 RESID 23 (G): 0.279 ----- -1.423 0.094 ----- -0.003 RESID 24 (D): 0.562 0.066 -1.533 -5.343 -5.917 -0.364 RESID 25 (G): 5.722 ----- -2.526 -1.748 ----- 2.629 RESID 26 (T): -8.349 0.850 -2.473 -4.901 -2.515 -0.463 RESID 27 (I): 0.043 0.351 -1.450 -2.163 -2.524 1.603 RESID 28 (T): -1.021 -0.188 -2.143 -2.484 -2.333 0.085 RESID 29 (T): -0.019 0.151 -1.929 -2.294 -3.392 0.333 RESID 30 (K): -1.123 0.120 -1.824 -2.880 -2.251 -0.034 RESID 31 (E): 2.211 0.056 -2.693 -2.491 -2.591 0.169 RESID 32 (L): -0.422 -0.251 -2.637 -2.014 -1.896 0.994 RESID 33 (G): 0.911 ----- -3.556 -1.774 ----- -0.195 RESID 34 (T): -1.212 -0.068 -1.872 -2.356 -2.490 0.542 RESID 35 (V): 0.766 -0.177 -0.820 -2.339 -3.103 -0.119 RESID 36 (M): 0.831 0.055 -1.299 -1.184 ----- 0.938 RESID 37 (R): 0.859 0.764 -0.859 -2.902 ----- 0.408 RESID 38 (S): 3.687 0.115 -3.429 -2.615 -2.591 -0.110 RESID 39 (L): 2.368 -0.128 -2.785 -2.043 ----- -0.009 RESID 40 (G): -2.621 ----- -2.667 -3.659 ----- -0.146 RESID 41 (Q): -4.124 0.053 -2.043 -3.404 -3.181 -0.783 RESID 42 (N): -6.781 -0.192 ----- -0.969 ----- 0.486 RESID 43 (P): ----- 0.650 -3.057 -5.774 -2.262 ----- RESID 44 (T): -0.188 0.749 -4.232 -8.820 0.151 0.814 RESID 45 (E): 0.525 -0.319 -2.153 -0.929 -3.109 0.309 RESID 46 (A): -3.082 0.039 -2.041 -2.926 -2.269 -0.030 RESID 47 (E): 0.820 -0.143 -1.753 -2.416 -2.613 -0.200 RESID 48 (L): 0.294 0.051 -2.893 -1.800 -1.952 0.690 RESID 49 (Q): -1.342 -0.004 -1.657 -3.263 -2.238 -0.512 RESID 50 (D): 0.965 -0.040 -2.355 -1.713 -2.757 0.291 RESID 51 (M): -1.290 -0.092 -2.149 -2.385 -2.189 0.599 RESID 52 (I): -1.463 0.000 -2.867 -3.472 1.736 -1.152 RESID 53 (N): 0.163 -0.041 -2.905 -2.661 -2.357 0.602 RESID 54 (E): -4.211 -0.037 -4.007 -3.176 -1.908 -0.405 RESID 55 (V): -10.281 0.580 -4.500 -7.083 ----- -0.533 RESID 56 (D): 7.481 0.113 ----- -3.912 -3.451 -0.548 RESID 57 (A): 10.756 -0.005 -1.719 -1.540 -1.206 0.545 RESID 58 (D): -4.754 0.194 -1.898 -5.431 -3.487 0.467 RESID 59 (G): 2.434 ----- -0.881 -0.545 ----- -0.242 RESID 60 (N): 3.861 -0.220 0.026 -1.524 -1.300 0.175 RESID 61 (G): 6.926 ----- -2.706 -2.923 ----- 1.885 RESID 62 (T): 0.833 -0.238 -2.813 -2.700 -3.064 0.365 RESID 63 (I): 0.353 0.824 -1.489 -2.956 -4.749 -0.069 RESID 64 (D): 1.884 0.656 -3.263 -5.290 -2.035 0.135 RESID 65 (F): -1.798 ----- ----- -2.209 ----- -0.093 RESID 66 (P): ----- ----- -1.485 -2.202 -3.351 ----- RESID 67 (E): 0.720 ----- -2.512 -2.249 -2.566 -0.795 RESID 68 (F): 0.484 ----- -2.193 -3.096 -1.407 0.784 RESID 69 (L): 0.888 -0.451 -2.485 -2.859 -3.360 0.136 RESID 70 (T): 0.163 0.406 -2.863 -3.044 -2.891 -0.117 RESID 71 (M): 0.178 -0.231 -2.167 -2.975 -2.002 -0.581 RESID 72 (M): -0.199 -0.004 -2.533 -3.943 -2.254 -0.047 RESID 73 (A): -0.967 0.125 -2.110 -3.122 -2.645 -0.077 RESID 74 (R): -0.487 ----- -3.461 -3.223 -2.592 -0.259 RESID 75 (K): 1.542 0.047 -2.461 -2.931 ----- -0.395 RESID 76 (M): 0.053 -0.246 -0.851 1.192 ----- -0.359 RESID 77 (K): -3.851 -0.018 -3.138 -2.050 -3.266 -0.632 RESID 78 (D): -2.939 0.282 -3.677 -3.270 -2.953 -0.423 RESID 79 (T): 4.875 0.174 -3.544 -5.518 -1.614 -0.316 RESID 80 (D): 0.712 0.161 -4.291 -4.605 -0.856 -0.229 RESID 81 (S): 1.068 0.314 -3.071 -4.510 -1.418 0.651 RESID 82 (E): 0.046 0.317 -3.304 -3.438 -2.721 0.719 RESID 83 (E): 2.169 -0.103 -2.999 -1.819 ----- 0.667 RESID 84 (E): -0.815 0.023 -2.357 -1.976 -2.794 0.591 RESID 85 (I): 2.672 0.363 -2.335 -1.777 -2.822 -0.719 RESID 86 (R): 1.622 ----- -2.260 -2.519 -2.696 0.641 RESID 87 (E): -1.028 -0.050 -1.890 -2.435 -2.771 0.223 RESID 88 (A): 1.105 -0.001 -2.534 -1.603 -2.753 0.457 RESID 89 (F): -1.779 -1.052 -3.487 -2.189 -2.706 0.673 RESID 90 (R): -3.238 0.138 -2.456 -3.156 -2.459 -0.179 RESID 91 (V): 0.233 -0.284 -3.682 -2.922 ----- 0.077 RESID 92 (F): -3.099 ----- -1.738 -3.444 -1.992 -1.171 RESID 93 (D): -1.075 -0.218 -0.772 -3.003 ----- -0.298 RESID 94 (K): 2.099 -0.220 -1.817 -2.041 -2.477 -0.548 RESID 95 (D): -2.997 0.177 -2.812 -5.235 -3.138 -0.026 RESID 96 (G): -0.564 ----- -3.138 -2.142 ----- -0.642 RESID 97 (N): -3.375 0.040 -1.536 -3.964 -3.409 -0.246 RESID 98 (G): 7.513 ----- -2.157 -1.028 ----- 3.230 RESID 99 (Y): -1.233 0.198 -3.794 -2.781 -0.249 -0.134 RESID 100 (I): 4.517 0.547 -3.597 -3.985 -2.579 1.730 RESID 101 (S): 0.784 ----- -3.164 -3.637 -1.619 0.743 RESID 102 (A): -1.132 -0.142 -2.360 -1.975 -2.792 0.111 RESID 103 (A): -3.416 ----- -1.161 -2.333 -2.434 0.349 RESID 104 (E): 1.133 ----- -2.394 -2.269 -2.996 0.113 RESID 105 (L): -0.262 0.046 -2.311 -2.244 -7.386 0.359 RESID 106 (R): -1.314 ----- -2.092 -2.866 ----- 0.631 RESID 107 (H): 0.939 -0.034 -2.700 -2.615 ----- 0.146 RESID 108 (V): -0.780 -0.161 -2.753 -2.904 -2.254 0.454 RESID 109 (M): -1.752 0.118 -2.786 -2.854 -2.461 -0.229 RESID 110 (T): -0.694 -0.088 -0.963 -2.588 -2.157 -0.067 RESID 111 (N): 4.283 -0.021 -3.889 -2.170 -2.640 0.374 RESID 112 (L): -0.003 0.231 -2.206 -3.802 -3.249 0.549 RESID 113 (G): 2.812 ----- -0.471 -2.271 ----- 0.358 RESID 114 (E): 1.386 -0.250 -4.381 -3.400 -2.559 -0.769 RESID 115 (K): 3.899 0.214 -3.626 -5.310 -3.326 0.090 RESID 116 (L): 7.802 0.101 -1.509 -1.794 -1.577 0.375 RESID 117 (T): 4.579 0.181 -1.469 -3.693 -1.347 0.900 RESID 118 (D): 1.516 -0.426 -1.780 -1.249 -3.849 0.183 RESID 119 (E): -0.575 -0.348 -1.037 -1.435 -3.163 0.149 RESID 120 (E): 1.961 -0.073 -1.286 -2.811 -0.321 -1.168 RESID 121 (V): 5.827 -0.250 -3.005 -1.075 -2.678 0.202 RESID 122 (D): -1.775 -0.040 -1.574 -2.267 -2.396 0.082 RESID 123 (E): 1.891 -0.292 -2.856 -1.176 -3.594 -0.278 RESID 124 (M): -1.100 -0.158 -1.856 -1.265 -2.031 -0.599 RESID 125 (I): 1.770 -0.259 -2.858 -2.485 -3.926 -0.035 RESID 126 (R): -1.434 -0.051 -1.528 -2.314 -2.819 0.831 RESID 127 (E): -3.099 -0.224 -2.780 -2.321 -2.635 0.102 RESID 128 (A): -1.184 0.247 ----- -4.244 -0.112 -0.248 RESID 129 (D): -0.062 -0.140 -3.732 -1.618 -4.335 0.206 RESID 130 (I): 6.344 -0.003 -1.414 -2.204 -1.688 -0.097 RESID 131 (D): -3.166 0.075 -1.954 -4.616 -4.065 0.344 RESID 132 (G): 1.057 ----- -2.554 -1.212 ----- -0.687 RESID 133 (D): 1.319 -0.119 -2.224 -2.032 -3.335 0.587 RESID 134 (G): 3.458 ----- -2.308 -2.498 ----- 2.492 RESID 135 (Q): -5.345 -0.352 -1.538 -3.649 -2.865 -0.115 RESID 136 (V): 2.963 0.531 -1.279 -1.498 -3.883 0.436 RESID 137 (N): 6.379 -0.045 -2.652 -3.401 -6.126 1.274 RESID 138 (Y): -4.633 -0.886 -3.645 -2.984 ----- -0.893 RESID 139 (E): 0.070 -0.261 -1.153 -2.341 -2.384 -0.891 RESID 140 (E): 0.497 ----- -2.038 -2.746 -2.062 0.321 RESID 141 (F): 3.834 -0.108 -3.280 -3.253 -1.430 0.491 RESID 142 (V): 1.437 -0.367 -0.541 -2.100 ----- 1.277 RESID 143 (Q): 0.666 -0.140 -3.581 -1.691 ----- -0.022 RESID 144 (M): 0.410 -0.056 -1.136 -2.677 -2.825 -0.000 RESID 145 (M): -2.008 -0.364 0.156 -2.539 ----- 0.426 RESID 146 (T): -6.281 -0.135 -1.916 -1.792 -1.711 -0.835 RESID 147 (A): -0.321 0.206 -2.528 -3.882 -3.001 -0.080 DATA CS_STAT_INFO N RMS: 3.074 ppm Count: 143 Average Difference: -0.265 +/- 3.073 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 142 Average Difference: -0.015 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 2.529 ppm Count: 142 Average Difference: 2.352 +/- 0.932 ppm DATA CS_STAT_INFO CA RMS: 3.068 ppm Count: 146 Average Difference: 2.779 +/- 1.306 ppm DATA CS_STAT_INFO CB RMS: 2.845 ppm Count: 118 Average Difference: 2.609 +/- 1.138 ppm DATA CS_STAT_INFO HN RMS: 0.700 ppm Count: 144 Average Difference: -0.166 +/- 0.682 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (D): N 118.400 118.400 122.176 -3.776 RESID 2 (D): HA 4.614 4.614 4.790 -0.176 RESID 2 (D): C 173.000 173.000 176.059 -3.059 RESID 2 (D): CA 52.020 52.020 54.018 -1.998 RESID 2 (D): CB 38.820 38.820 41.417 -2.597 RESID 2 (D): H 8.311 8.311 8.424 -0.113 RESID 3 (Q): HA 4.354 4.354 4.199 0.155 RESID 3 (Q): C 173.000 173.000 175.744 -2.744 RESID 3 (Q): CA 52.910 52.910 56.027 -3.117 RESID 3 (Q): CB 27.150 27.150 29.497 -2.347 RESID 3 (Q): H 8.321 8.321 8.597 -0.276 RESID 4 (L): N 123.200 123.200 120.847 2.353 RESID 4 (L): HA 4.650 4.650 4.805 -0.155 RESID 4 (L): C 175.100 175.100 175.497 -0.397 RESID 4 (L): CA 51.790 51.790 54.046 -2.256 RESID 4 (L): CB 40.860 40.860 43.308 -2.448 RESID 4 (L): H 8.268 8.268 8.122 0.146 RESID 5 (T): N 113.000 113.000 116.938 -3.938 RESID 5 (T): HA 4.754 4.754 4.678 0.076 RESID 5 (T): C 172.800 172.800 174.805 -2.005 RESID 5 (T): CA 57.880 57.880 60.058 -2.178 RESID 5 (T): CB 68.480 68.480 71.602 -3.122 RESID 5 (T): H 8.682 8.682 7.676 1.006 RESID 6 (E): N 120.500 120.500 121.595 -1.095 RESID 6 (E): HA 3.963 3.963 4.013 -0.050 RESID 6 (E): C 176.800 176.800 178.370 -1.570 RESID 6 (E): CA 57.430 57.430 60.041 -2.611 RESID 6 (E): CB 26.520 26.520 29.567 -3.047 RESID 6 (E): H 8.990 8.990 8.888 0.102 RESID 7 (E): N 119.600 119.600 118.460 1.140 RESID 7 (E): HA 4.069 4.069 4.005 0.064 RESID 7 (E): C 176.500 176.500 179.125 -2.625 RESID 7 (E): CA 57.380 57.380 59.452 -2.072 RESID 7 (E): CB 26.430 26.430 29.306 -2.876 RESID 7 (E): H 8.668 8.668 8.618 0.050 RESID 8 (Q): N 120.100 120.100 118.644 1.456 RESID 8 (Q): HA 3.869 3.869 4.031 -0.162 RESID 8 (Q): C 175.700 175.700 178.791 -3.091 RESID 8 (Q): CA 55.950 55.950 58.646 -2.696 RESID 8 (Q): CB 26.810 26.810 28.888 -2.078 RESID 8 (Q): H 7.721 7.721 7.521 0.200 RESID 9 (I): N 119.600 119.600 120.186 -0.586 RESID 9 (I): HA 3.712 3.712 3.864 -0.152 RESID 9 (I): C 175.100 175.100 177.862 -2.762 RESID 9 (I): CA 63.530 63.530 65.023 -1.493 RESID 9 (I): CB 35.080 35.080 37.858 -2.777 RESID 9 (I): H 8.373 8.373 7.757 0.616 RESID 10 (A): N 121.300 121.300 122.282 -0.982 RESID 10 (A): C 178.400 178.400 179.285 -0.885 RESID 10 (A): CA 52.790 52.790 55.437 -2.647 RESID 10 (A): CB 15.360 15.360 17.942 -2.582 RESID 10 (A): H 7.984 7.984 8.442 -0.458 RESID 11 (E): N 119.500 119.500 119.689 -0.189 RESID 11 (E): HA 4.147 4.147 3.836 0.311 RESID 11 (E): C 177.900 177.900 179.110 -1.210 RESID 11 (E): CA 56.670 56.670 59.207 -2.537 RESID 11 (E): CB 26.500 26.500 29.209 -2.709 RESID 11 (E): H 7.779 7.779 7.697 0.082 RESID 12 (F): N 120.200 120.200 118.041 2.159 RESID 12 (F): HA 5.020 5.020 4.291 0.729 RESID 12 (F): C 176.100 176.100 177.943 -1.843 RESID 12 (F): CA 56.610 56.610 61.417 -4.808 RESID 12 (F): CB 35.280 35.280 38.626 -3.346 RESID 12 (F): H 8.562 8.562 7.406 1.156 RESID 13 (K): N 123.500 123.500 120.145 3.355 RESID 13 (K): HA 3.989 3.989 3.964 0.025 RESID 13 (K): C 176.700 176.700 178.820 -2.120 RESID 13 (K): CA 57.520 57.520 60.007 -2.487 RESID 13 (K): CB 29.310 29.310 32.416 -3.107 RESID 13 (K): H 9.161 9.161 8.039 1.122 RESID 14 (E): N 120.400 120.400 118.474 1.926 RESID 14 (E): HA 4.125 4.125 4.148 -0.023 RESID 14 (E): C 176.800 176.800 179.024 -2.224 RESID 14 (E): CA 56.730 56.730 58.809 -2.079 RESID 14 (E): CB 26.600 26.600 29.410 -2.810 RESID 14 (E): H 7.786 7.786 8.633 -0.847 RESID 15 (A): N 122.600 122.600 122.591 0.009 RESID 15 (A): HA 4.283 4.283 3.907 0.376 RESID 15 (A): C 176.400 176.400 179.496 -3.096 RESID 15 (A): CA 52.590 52.590 54.927 -2.337 RESID 15 (A): CB 15.540 15.540 18.131 -2.591 RESID 15 (A): H 7.981 7.981 8.362 -0.381 RESID 16 (F): N 119.400 119.400 118.561 0.839 RESID 16 (F): HA 3.206 3.206 4.436 -1.230 RESID 16 (F): C 174.600 174.600 177.382 -2.782 RESID 16 (F): CA 59.360 59.360 61.356 -1.996 RESID 16 (F): CB 37.040 37.040 39.345 -2.305 RESID 16 (F): H 8.796 8.796 8.228 0.568 RESID 17 (S): N 112.600 112.600 114.761 -2.161 RESID 17 (S): HA 4.028 4.028 4.162 -0.134 RESID 17 (S): C 172.400 172.400 176.006 -3.606 RESID 17 (S): CA 58.820 58.820 60.622 -1.802 RESID 17 (S): CB 60.680 60.680 63.370 -2.690 RESID 17 (S): H 7.898 7.898 7.745 0.153 RESID 18 (L): N 121.000 121.000 123.918 -2.918 RESID 18 (L): HA 3.995 3.995 3.913 0.082 RESID 18 (L): C 175.300 175.300 177.548 -2.248 RESID 18 (L): CA 54.490 54.490 57.410 -2.920 RESID 18 (L): CB 38.870 38.870 41.276 -2.406 RESID 18 (L): H 7.426 7.426 7.582 -0.156 RESID 19 (F): N 115.200 115.200 115.137 0.063 RESID 19 (F): C 174.100 174.100 178.089 -3.989 RESID 19 (F): CA 56.640 56.640 61.547 -4.907 RESID 19 (F): CB 38.250 38.250 38.351 -0.101 RESID 19 (F): H 7.309 7.309 7.379 -0.070 RESID 20 (D): N 117.700 117.700 117.842 -0.142 RESID 20 (D): HA 4.540 4.540 4.555 -0.015 RESID 20 (D): C 174.500 174.500 178.106 -3.606 RESID 20 (D): CA 49.720 49.720 54.983 -5.263 RESID 20 (D): CB 36.200 36.200 40.690 -4.490 RESID 20 (D): H 7.814 7.814 8.076 -0.262 RESID 21 (K): N 124.400 124.400 118.951 5.449 RESID 21 (K): HA 3.954 3.954 3.905 0.049 RESID 21 (K): C 175.500 175.500 177.763 -2.263 RESID 21 (K): CA 55.890 55.890 58.840 -2.950 RESID 21 (K): CB 30.060 30.060 32.230 -2.170 RESID 21 (K): H 7.652 7.652 7.335 0.317 RESID 22 (D): N 113.900 113.900 116.671 -2.771 RESID 22 (D): HA 4.585 4.585 4.382 0.203 RESID 22 (D): C 175.000 175.000 177.106 -2.106 RESID 22 (D): CA 50.130 50.130 55.656 -5.526 RESID 22 (D): CB 36.910 36.910 41.117 -4.207 RESID 22 (D): H 8.056 8.056 7.732 0.324 RESID 23 (G): N 109.200 109.200 109.071 0.129 RESID 23 (G): C 172.300 172.300 173.681 -1.381 RESID 23 (G): CA 44.590 44.590 44.594 -0.004 RESID 23 (G): H 7.660 7.660 7.706 -0.046 RESID 24 (D): N 118.600 118.600 119.406 -0.806 RESID 24 (D): HA 4.617 4.617 4.468 0.149 RESID 24 (D): C 174.200 174.200 176.354 -2.154 RESID 24 (D): CA 49.970 49.970 55.608 -5.638 RESID 24 (D): CB 35.090 35.090 40.899 -5.809 RESID 24 (D): H 8.052 8.052 8.441 -0.389 RESID 25 (G): N 113.400 113.400 108.908 4.492 RESID 25 (G): C 170.600 170.600 172.950 -2.350 RESID 25 (G): CA 43.160 43.160 45.338 -2.178 RESID 25 (G): H 10.570 10.570 8.005 2.565 RESID 26 (T): N 109.100 109.100 117.938 -8.838 RESID 26 (T): HA 5.271 5.271 4.507 0.764 RESID 26 (T): C 170.200 170.200 172.811 -2.611 RESID 26 (T): CA 57.170 57.170 62.202 -5.032 RESID 26 (T): CB 69.920 69.920 72.510 -2.590 RESID 26 (T): H 7.661 7.661 8.223 -0.562 RESID 27 (I): N 127.100 127.100 126.794 0.306 RESID 27 (I): HA 4.971 4.971 4.680 0.291 RESID 27 (I): C 173.400 173.400 174.751 -1.351 RESID 27 (I): CA 57.820 57.820 60.171 -2.351 RESID 27 (I): CB 36.720 36.720 39.493 -2.773 RESID 27 (I): H 9.766 9.766 8.263 1.503 RESID 28 (T): N 116.500 116.500 117.206 -0.706 RESID 28 (T): HA 4.802 4.802 5.001 -0.199 RESID 28 (T): C 173.900 173.900 175.972 -2.072 RESID 28 (T): CA 56.980 56.980 59.609 -2.629 RESID 28 (T): CB 69.730 69.730 72.116 -2.386 RESID 28 (T): H 8.458 8.458 8.380 0.078 RESID 29 (T): N 112.900 112.900 112.989 -0.089 RESID 29 (T): HA 4.169 4.169 4.024 0.145 RESID 29 (T): C 174.500 174.500 176.613 -2.113 RESID 29 (T): CA 63.940 63.940 66.459 -2.519 RESID 29 (T): CB 65.170 65.170 68.553 -3.383 RESID 29 (T): H 9.066 9.066 8.709 0.357 RESID 30 (K): N 120.800 120.800 121.749 -0.949 RESID 30 (K): HA 4.111 4.111 3.986 0.125 RESID 30 (K): C 177.200 177.200 179.066 -1.866 RESID 30 (K): CA 56.530 56.530 59.425 -2.895 RESID 30 (K): CB 29.960 29.960 32.282 -2.322 RESID 30 (K): H 7.664 7.664 7.697 -0.033 RESID 31 (E): N 121.400 121.400 119.267 2.133 RESID 31 (E): HA 4.065 4.065 4.044 0.021 RESID 31 (E): C 176.500 176.500 179.223 -2.723 RESID 31 (E): CA 56.580 56.580 58.936 -2.356 RESID 31 (E): CB 27.160 27.160 29.829 -2.669 RESID 31 (E): H 7.635 7.635 7.477 0.158 RESID 32 (L): N 120.600 120.600 121.173 -0.573 RESID 32 (L): HA 4.082 4.082 4.341 -0.259 RESID 32 (L): C 176.300 176.300 178.976 -2.676 RESID 32 (L): CA 55.410 55.410 57.405 -1.995 RESID 32 (L): CB 39.970 39.970 41.944 -1.974 RESID 32 (L): H 8.699 8.699 7.998 0.701 RESID 33 (G): N 105.600 105.600 104.225 1.375 RESID 33 (G): C 172.500 172.500 176.347 -3.847 RESID 33 (G): CA 45.720 45.720 47.410 -1.690 RESID 33 (G): H 8.616 8.616 8.871 -0.255 RESID 34 (T): N 118.000 118.000 119.285 -1.285 RESID 34 (T): HA 3.913 3.913 4.017 -0.104 RESID 34 (T): C 174.500 174.500 176.581 -2.081 RESID 34 (T): CA 64.250 64.250 66.108 -1.857 RESID 34 (T): CB 66.100 66.100 68.458 -2.358 RESID 34 (T): H 7.867 7.867 7.516 0.351 RESID 35 (V): N 122.100 122.100 121.482 0.618 RESID 35 (V): HA 3.458 3.458 3.671 -0.213 RESID 35 (V): C 176.500 176.500 177.310 -0.810 RESID 35 (V): CA 63.630 63.630 65.815 -2.185 RESID 35 (V): CB 28.120 28.120 30.927 -2.807 RESID 35 (V): H 7.613 7.613 7.852 -0.239 RESID 36 (M): N 118.400 118.400 117.464 0.936 RESID 36 (M): HA 4.095 4.095 4.051 0.044 RESID 36 (M): C 176.500 176.500 177.857 -1.357 RESID 36 (M): CA 56.420 56.420 57.687 -1.267 RESID 36 (M): H 8.440 8.440 7.434 1.006 RESID 37 (R): N 119.000 119.000 117.542 1.458 RESID 37 (R): HA 4.801 4.801 4.034 0.767 RESID 37 (R): C 178.500 178.500 179.353 -0.853 RESID 37 (R): CA 56.420 56.420 59.353 -2.933 RESID 37 (R): H 8.474 8.474 8.096 0.378 RESID 38 (S): N 118.800 118.800 116.062 2.738 RESID 38 (S): HA 4.380 4.380 4.253 0.127 RESID 38 (S): C 172.200 172.200 175.954 -3.754 RESID 38 (S): CA 58.930 58.930 61.245 -2.315 RESID 38 (S): CB 60.200 60.200 62.390 -2.190 RESID 38 (S): H 7.899 7.899 7.962 -0.063 RESID 39 (L): N 120.600 120.600 118.396 2.204 RESID 39 (L): HA 4.495 4.495 4.532 -0.037 RESID 39 (L): C 174.800 174.800 177.953 -3.153 RESID 39 (L): CA 51.930 51.930 54.394 -2.464 RESID 39 (L): H 7.364 7.364 7.487 -0.123 RESID 40 (G): N 106.800 106.800 109.098 -2.298 RESID 40 (G): C 171.700 171.700 174.351 -2.651 RESID 40 (G): CA 42.970 42.970 46.589 -3.619 RESID 40 (G): H 7.862 7.862 8.076 -0.214 RESID 41 (Q): N 118.400 118.400 122.621 -4.221 RESID 41 (Q): HA 4.480 4.480 4.456 0.024 RESID 41 (Q): C 171.400 171.400 173.499 -2.099 RESID 41 (Q): CA 51.890 51.890 55.240 -3.350 RESID 41 (Q): CB 28.080 28.080 31.274 -3.194 RESID 41 (Q): H 7.788 7.788 8.587 -0.799 RESID 42 (N): N 116.300 116.300 123.951 -7.651 RESID 42 (N): HA 5.193 5.193 5.382 -0.189 RESID 42 (N): CA 48.620 48.620 49.919 -1.299 RESID 42 (N): H 8.665 8.665 8.357 0.308 RESID 43 (P): HA 4.735 4.735 4.090 0.645 RESID 43 (P): C 175.100 175.100 178.597 -3.497 RESID 43 (P): CA 59.780 59.780 65.859 -6.079 RESID 43 (P): CB 29.390 29.390 31.704 -2.314 RESID 44 (T): N 112.900 112.900 112.975 -0.075 RESID 44 (T): HA 4.707 4.707 3.949 0.758 RESID 44 (T): C 172.600 172.600 176.823 -4.223 RESID 44 (T): CA 57.830 57.830 66.604 -8.774 RESID 44 (T): CB 68.490 68.490 68.327 0.163 RESID 44 (T): H 8.702 8.702 7.977 0.725 RESID 45 (E): N 120.800 120.800 120.186 0.614 RESID 45 (E): HA 3.975 3.975 4.290 -0.315 RESID 45 (E): C 176.300 176.300 178.470 -2.170 RESID 45 (E): CA 57.460 57.460 58.314 -0.854 RESID 45 (E): CB 26.420 26.420 29.584 -3.164 RESID 45 (E): H 8.789 8.789 8.623 0.166 RESID 46 (A): N 120.700 120.700 123.683 -2.983 RESID 46 (A): HA 4.089 4.089 4.056 0.033 RESID 46 (A): C 177.700 177.700 179.771 -2.071 RESID 46 (A): CA 52.410 52.410 55.301 -2.891 RESID 46 (A): CB 15.650 15.650 17.931 -2.281 RESID 46 (A): H 8.241 8.241 8.220 0.021 RESID 47 (E): N 118.900 118.900 117.955 0.945 RESID 47 (E): HA 4.002 4.002 4.153 -0.151 RESID 47 (E): C 177.500 177.500 179.419 -1.919 RESID 47 (E): CA 56.410 56.410 58.740 -2.330 RESID 47 (E): CB 27.060 27.060 29.654 -2.594 RESID 47 (E): H 7.682 7.682 7.919 -0.237 RESID 48 (L): N 120.600 120.600 120.182 0.418 RESID 48 (L): HA 4.061 4.061 4.003 0.058 RESID 48 (L): C 175.900 175.900 178.699 -2.799 RESID 48 (L): CA 55.270 55.270 57.212 -1.942 RESID 48 (L): CB 39.740 39.740 41.477 -1.737 RESID 48 (L): H 8.169 8.169 7.483 0.686 RESID 49 (Q): N 118.200 118.200 119.766 -1.566 RESID 49 (Q): HA 3.827 3.827 3.848 -0.021 RESID 49 (Q): C 175.900 175.900 178.065 -2.165 RESID 49 (Q): CA 55.970 55.970 59.225 -3.255 RESID 49 (Q): CB 25.520 25.520 27.879 -2.359 RESID 49 (Q): H 8.179 8.179 8.504 -0.325 RESID 50 (D): N 119.900 119.900 118.792 1.108 RESID 50 (D): HA 4.383 4.383 4.466 -0.083 RESID 50 (D): C 175.900 175.900 178.151 -2.251 RESID 50 (D): CA 54.950 54.950 56.777 -1.827 RESID 50 (D): CB 37.790 37.790 40.792 -3.002 RESID 50 (D): H 8.037 8.037 7.610 0.427 RESID 51 (M): N 119.300 119.300 120.796 -1.496 RESID 51 (M): HA 4.028 4.028 4.109 -0.081 RESID 51 (M): C 176.200 176.200 178.273 -2.073 RESID 51 (M): CA 56.710 56.710 59.181 -2.471 RESID 51 (M): CB 30.570 30.570 32.749 -2.179 RESID 51 (M): H 7.855 7.855 7.321 0.534 RESID 52 (I): N 118.200 118.200 119.547 -1.347 RESID 52 (I): HA 3.489 3.489 3.484 0.005 RESID 52 (I): C 175.100 175.100 177.897 -2.797 RESID 52 (I): CA 62.220 62.220 65.932 -3.712 RESID 52 (I): CB 39.330 39.330 37.751 1.579 RESID 52 (I): H 7.701 7.701 8.866 -1.165 RESID 53 (N): N 117.700 117.700 117.300 0.400 RESID 53 (N): HA 4.361 4.361 4.317 0.044 RESID 53 (N): C 174.800 174.800 177.233 -2.433 RESID 53 (N): CA 53.290 53.290 56.675 -3.385 RESID 53 (N): CB 35.440 35.440 38.449 -3.009 RESID 53 (N): H 8.529 8.529 7.837 0.692 RESID 54 (E): N 116.400 116.400 120.367 -3.967 RESID 54 (E): HA 4.021 4.021 3.991 0.030 RESID 54 (E): C 175.000 175.000 177.594 -2.594 RESID 54 (E): CA 56.240 56.240 59.225 -2.985 RESID 54 (E): CB 27.830 27.830 29.879 -2.049 RESID 54 (E): H 7.573 7.573 8.057 -0.484 RESID 55 (V): N 108.400 108.400 116.863 -8.463 RESID 55 (V): HA 4.446 4.446 3.888 0.558 RESID 55 (V): C 173.100 173.100 177.801 -4.701 RESID 55 (V): CA 58.090 58.090 65.177 -7.087 RESID 55 (V): H 7.204 7.204 7.732 -0.528 RESID 56 (D): N 126.900 126.900 120.128 6.772 RESID 56 (D): HA 4.638 4.638 4.509 0.129 RESID 56 (D): CA 51.050 51.050 55.142 -4.092 RESID 56 (D): CB 37.480 37.480 40.797 -3.317 RESID 56 (D): H 7.649 7.649 8.302 -0.653 RESID 57 (A): N 131.900 131.900 121.102 10.798 RESID 57 (A): HA 4.182 4.182 4.227 -0.045 RESID 57 (A): C 176.000 176.000 177.778 -1.778 RESID 57 (A): CA 51.690 51.690 53.073 -1.383 RESID 57 (A): CB 16.900 16.900 18.043 -1.143 RESID 57 (A): H 8.458 8.458 7.926 0.532 RESID 58 (D): N 113.800 113.800 118.517 -4.717 RESID 58 (D): HA 4.611 4.611 4.432 0.179 RESID 58 (D): C 175.200 175.200 176.951 -1.751 RESID 58 (D): CA 50.040 50.040 55.355 -5.315 RESID 58 (D): CB 37.200 37.200 40.708 -3.508 RESID 58 (D): H 8.125 8.125 7.645 0.480 RESID 59 (G): N 108.400 108.400 106.596 1.804 RESID 59 (G): C 172.500 172.500 173.371 -0.871 RESID 59 (G): CA 44.660 44.660 45.285 -0.625 RESID 59 (G): H 7.550 7.550 7.821 -0.271 RESID 60 (N): N 120.600 120.600 117.221 3.379 RESID 60 (N): HA 4.487 4.487 4.752 -0.265 RESID 60 (N): C 174.800 174.800 174.898 -0.098 RESID 60 (N): CA 51.180 51.180 52.554 -1.374 RESID 60 (N): CB 37.840 37.840 39.356 -1.516 RESID 60 (N): H 8.356 8.356 7.975 0.381 RESID 61 (G): N 113.300 113.300 106.688 6.612 RESID 61 (G): C 171.100 171.100 173.764 -2.664 RESID 61 (G): CA 42.830 42.830 45.823 -2.993 RESID 61 (G): H 10.610 10.610 8.734 1.876 RESID 62 (T): N 112.900 112.900 111.874 1.026 RESID 62 (T): HA 4.756 4.756 4.924 -0.168 RESID 62 (T): C 170.500 170.500 173.353 -2.853 RESID 62 (T): CA 57.050 57.050 59.628 -2.578 RESID 62 (T): CB 69.100 69.100 72.030 -2.930 RESID 62 (T): H 8.111 8.111 7.701 0.410 RESID 63 (I): N 123.900 123.900 123.784 0.116 RESID 63 (I): HA 5.152 5.152 4.274 0.878 RESID 63 (I): C 172.900 172.900 174.534 -1.634 RESID 63 (I): CA 57.360 57.360 60.344 -2.985 RESID 63 (I): CB 36.860 36.860 41.130 -4.270 RESID 63 (I): H 8.905 8.905 9.074 -0.169 RESID 64 (D): N 128.200 128.200 126.593 1.607 RESID 64 (D): HA 5.342 5.342 4.829 0.513 RESID 64 (D): C 173.700 173.700 177.160 -3.460 RESID 64 (D): CA 49.470 49.470 53.626 -4.156 RESID 64 (D): CB 39.650 39.650 42.032 -2.382 RESID 64 (D): H 8.778 8.778 8.446 0.332 RESID 65 (F): N 118.700 118.700 120.822 -2.122 RESID 65 (F): CA 61.020 61.020 64.186 -3.166 RESID 65 (F): H 8.903 8.903 9.070 -0.167 RESID 66 (P): C 177.400 177.400 178.689 -1.289 RESID 66 (P): CA 63.960 63.960 66.528 -2.567 RESID 66 (P): CB 28.060 28.060 31.325 -3.265 RESID 67 (E): N 117.600 117.600 117.346 0.254 RESID 67 (E): C 176.100 176.100 179.014 -2.914 RESID 67 (E): CA 56.070 56.070 59.322 -3.252 RESID 67 (E): CB 26.750 26.750 29.263 -2.513 RESID 67 (E): H 7.894 7.894 8.627 -0.733 RESID 68 (F): N 123.500 123.500 122.065 1.435 RESID 68 (F): C 174.400 174.400 177.015 -2.615 RESID 68 (F): CA 58.610 58.610 61.872 -3.262 RESID 68 (F): CB 37.520 37.520 39.009 -1.489 RESID 68 (F): H 8.826 8.826 8.074 0.752 RESID 69 (L): N 119.000 119.000 118.958 0.042 RESID 69 (L): HA 3.334 3.334 3.899 -0.565 RESID 69 (L): C 176.600 176.600 179.175 -2.575 RESID 69 (L): CA 55.350 55.350 58.383 -3.033 RESID 69 (L): CB 38.180 38.180 41.616 -3.436 RESID 69 (L): H 8.321 8.321 8.799 -0.478 RESID 70 (T): N 115.500 115.500 115.169 0.331 RESID 70 (T): HA 4.317 4.317 3.928 0.389 RESID 70 (T): C 173.400 173.400 176.389 -2.989 RESID 70 (T): CA 63.720 63.720 66.740 -3.020 RESID 70 (T): CB 65.630 65.630 68.614 -2.984 RESID 70 (T): H 7.476 7.476 7.675 -0.199 RESID 71 (M): N 121.700 121.700 121.483 0.217 RESID 71 (M): HA 3.758 3.758 3.965 -0.207 RESID 71 (M): C 175.600 175.600 177.569 -1.969 RESID 71 (M): CA 56.370 56.370 59.131 -2.761 RESID 71 (M): CB 30.590 30.590 32.524 -1.934 RESID 71 (M): H 7.774 7.774 8.358 -0.584 RESID 72 (M): N 116.900 116.900 117.488 -0.588 RESID 72 (M): HA 3.993 3.993 3.948 0.045 RESID 72 (M): C 175.900 175.900 178.680 -2.780 RESID 72 (M): CA 53.200 53.200 57.503 -4.303 RESID 72 (M): CB 28.520 28.520 31.082 -2.562 RESID 72 (M): H 8.082 8.082 8.230 -0.148 RESID 73 (A): N 122.300 122.300 121.621 0.679 RESID 73 (A): HA 4.074 4.074 4.011 0.063 RESID 73 (A): C 177.200 177.200 179.427 -2.227 RESID 73 (A): CA 51.970 51.970 54.872 -2.902 RESID 73 (A): CB 15.740 15.740 18.524 -2.784 RESID 73 (A): H 8.149 8.149 7.880 0.269 RESID 74 (R): N 116.600 116.600 117.618 -1.018 RESID 74 (R): C 175.200 175.200 178.397 -3.197 RESID 74 (R): CA 55.560 55.560 58.440 -2.880 RESID 74 (R): CB 27.650 27.650 30.388 -2.738 RESID 74 (R): H 7.564 7.564 7.428 0.136 RESID 75 (K): N 118.800 118.800 117.134 1.666 RESID 75 (K): HA 4.195 4.195 4.117 0.078 RESID 75 (K): C 175.100 175.100 177.472 -2.372 RESID 75 (K): CA 54.730 54.730 57.658 -2.928 RESID 75 (K): H 7.668 7.668 8.236 -0.568 RESID 76 (M): N 118.300 118.300 118.108 0.192 RESID 76 (M): HA 4.331 4.331 4.574 -0.243 RESID 76 (M): C 173.900 173.900 174.758 -0.858 RESID 76 (M): CA 54.010 54.010 53.011 0.999 RESID 76 (M): H 7.861 7.861 7.776 0.085 RESID 77 (K): N 120.200 120.200 123.664 -3.464 RESID 77 (K): HA 4.298 4.298 4.293 0.005 RESID 77 (K): C 173.800 173.800 176.769 -2.969 RESID 77 (K): CA 54.070 54.070 55.946 -1.876 RESID 77 (K): CB 30.370 30.370 33.769 -3.399 RESID 77 (K): H 7.797 7.797 8.454 -0.657 RESID 78 (D): N 121.400 121.400 123.700 -2.300 RESID 78 (D): HA 4.673 4.673 4.397 0.276 RESID 78 (D): C 173.900 173.900 176.999 -3.099 RESID 78 (D): CA 51.900 51.900 55.683 -3.783 RESID 78 (D): CB 38.510 38.510 40.961 -2.451 RESID 78 (D): H 8.191 8.191 8.572 -0.381 RESID 79 (T): N 114.600 114.600 107.019 7.581 RESID 79 (T): HA 4.263 4.263 4.254 0.009 RESID 79 (T): C 171.900 171.900 174.825 -2.925 RESID 79 (T): CA 59.510 59.510 63.812 -4.302 RESID 79 (T): CB 67.090 67.090 68.975 -1.885 RESID 79 (T): H 8.063 8.063 8.241 -0.178 RESID 80 (D): N 123.100 123.100 122.313 0.787 RESID 80 (D): HA 4.712 4.712 4.670 0.042 RESID 80 (D): C 173.900 173.900 177.749 -3.849 RESID 80 (D): CA 51.900 51.900 54.738 -2.838 RESID 80 (D): CB 38.670 38.670 39.911 -1.242 RESID 80 (D): H 8.423 8.423 8.521 -0.098 RESID 81 (S): N 116.900 116.900 116.651 0.249 RESID 81 (S): HA 4.498 4.498 4.155 0.343 RESID 81 (S): C 172.700 172.700 175.896 -3.196 RESID 81 (S): CA 56.360 56.360 61.832 -5.472 RESID 81 (S): CB 61.310 61.310 62.946 -1.635 RESID 81 (S): H 8.357 8.357 7.940 0.417 RESID 82 (E): N 122.800 122.800 122.017 0.783 RESID 82 (E): HA 4.128 4.128 3.840 0.288 RESID 82 (E): C 175.300 175.300 177.946 -2.646 RESID 82 (E): CA 56.270 56.270 59.489 -3.219 RESID 82 (E): CB 26.750 26.750 29.301 -2.551 RESID 82 (E): H 8.532 8.532 8.036 0.496 RESID 83 (E): N 119.400 119.400 117.390 2.010 RESID 83 (E): HA 4.034 4.034 4.133 -0.099 RESID 83 (E): C 176.000 176.000 179.657 -3.657 RESID 83 (E): CA 57.070 57.070 59.058 -1.988 RESID 83 (E): H 8.365 8.365 7.704 0.661 RESID 84 (E): N 118.700 118.700 120.487 -1.787 RESID 84 (E): HA 4.147 4.147 4.147 -0.000 RESID 84 (E): C 177.000 177.000 179.297 -2.297 RESID 84 (E): CA 56.670 56.670 58.770 -2.100 RESID 84 (E): CB 26.800 26.800 29.187 -2.387 RESID 84 (E): H 8.073 8.073 7.737 0.336 RESID 85 (I): N 122.200 122.200 119.706 2.494 RESID 85 (I): HA 3.994 3.994 3.704 0.290 RESID 85 (I): C 175.300 175.300 177.251 -1.951 RESID 85 (I): CA 62.130 62.130 64.110 -1.980 RESID 85 (I): CB 34.500 34.500 37.444 -2.944 RESID 85 (I): H 8.043 8.043 8.815 -0.772 RESID 86 (R): N 121.700 121.700 120.031 1.669 RESID 86 (R): C 176.700 176.700 178.361 -1.661 RESID 86 (R): CA 57.360 57.360 59.872 -2.512 RESID 86 (R): CB 27.050 27.050 29.936 -2.886 RESID 86 (R): H 8.415 8.415 7.793 0.622 RESID 87 (E): N 118.600 118.600 118.687 -0.087 RESID 87 (E): HA 4.109 4.109 4.147 -0.038 RESID 87 (E): C 175.900 175.900 178.174 -2.274 RESID 87 (E): CA 56.430 56.430 58.863 -2.433 RESID 87 (E): CB 26.550 26.550 29.292 -2.742 RESID 87 (E): H 8.056 8.056 7.805 0.251 RESID 88 (A): N 122.000 122.000 122.021 -0.021 RESID 88 (A): HA 4.218 4.218 4.099 0.119 RESID 88 (A): C 176.600 176.600 179.658 -3.058 RESID 88 (A): CA 52.450 52.450 54.730 -2.280 RESID 88 (A): CB 15.300 15.300 17.824 -2.524 RESID 88 (A): H 7.934 7.934 7.415 0.519 RESID 89 (F): N 118.900 118.900 119.849 -0.949 RESID 89 (F): HA 3.151 3.151 4.298 -1.147 RESID 89 (F): C 173.800 173.800 177.291 -3.491 RESID 89 (F): CA 59.500 59.500 61.081 -1.581 RESID 89 (F): CB 36.370 36.370 39.046 -2.676 RESID 89 (F): H 8.537 8.537 7.975 0.562 RESID 90 (R): N 115.600 115.600 119.376 -3.776 RESID 90 (R): HA 3.864 3.864 3.832 0.032 RESID 90 (R): C 175.500 175.500 178.322 -2.822 RESID 90 (R): CA 56.110 56.110 58.934 -2.824 RESID 90 (R): CB 27.650 27.650 30.246 -2.596 RESID 90 (R): H 7.656 7.656 7.529 0.127 RESID 91 (V): N 118.300 118.300 118.672 -0.372 RESID 91 (V): HA 3.487 3.487 3.688 -0.201 RESID 91 (V): C 174.700 174.700 177.674 -2.974 RESID 91 (V): CA 63.010 63.010 66.073 -3.063 RESID 91 (V): H 7.496 7.496 7.657 -0.161 RESID 92 (F): N 116.300 116.300 118.056 -1.756 RESID 92 (F): C 174.300 174.300 175.771 -1.471 RESID 92 (F): CA 57.410 57.410 60.272 -2.862 RESID 92 (F): CB 37.620 37.620 39.812 -2.192 RESID 92 (F): H 7.460 7.460 8.151 -0.691 RESID 93 (D): N 116.900 116.900 116.820 0.080 RESID 93 (D): HA 4.504 4.504 4.685 -0.181 RESID 93 (D): C 174.900 174.900 175.607 -0.707 RESID 93 (D): CA 49.540 49.540 52.807 -3.267 RESID 93 (D): H 7.821 7.821 7.734 0.087 RESID 94 (K): N 125.900 125.900 124.849 1.051 RESID 94 (K): HA 3.888 3.888 4.054 -0.166 RESID 94 (K): C 175.700 175.700 177.468 -1.768 RESID 94 (K): CA 56.410 56.410 58.667 -2.257 RESID 94 (K): CB 30.170 30.170 32.557 -2.388 RESID 94 (K): H 7.689 7.689 8.517 -0.828 RESID 95 (D): N 114.000 114.000 115.992 -1.992 RESID 95 (D): HA 4.554 4.554 4.356 0.198 RESID 95 (D): C 175.100 175.100 178.245 -3.145 RESID 95 (D): CA 50.320 50.320 55.207 -4.887 RESID 95 (D): CB 36.990 36.990 40.748 -3.758 RESID 95 (D): H 8.179 8.179 8.096 0.083 RESID 96 (G): N 109.300 109.300 109.720 -0.420 RESID 96 (G): C 172.500 172.500 175.102 -2.602 RESID 96 (G): CA 44.500 44.500 46.833 -2.333 RESID 96 (G): H 7.765 7.765 8.901 -1.136 RESID 97 (N): N 119.600 119.600 122.492 -2.892 RESID 97 (N): HA 4.644 4.644 4.603 0.041 RESID 97 (N): C 173.400 173.400 175.503 -2.103 RESID 97 (N): CA 50.070 50.070 53.800 -3.730 RESID 97 (N): CB 35.520 35.520 39.241 -3.721 RESID 97 (N): H 8.302 8.302 8.321 -0.019 RESID 98 (G): N 113.000 113.000 106.567 6.433 RESID 98 (G): C 169.800 169.800 172.362 -2.562 RESID 98 (G): CA 42.510 42.510 44.396 -1.886 RESID 98 (G): H 10.620 10.620 7.520 3.100 RESID 99 (Y): N 115.900 115.900 118.062 -2.162 RESID 99 (Y): HA 5.036 5.036 4.699 0.337 RESID 99 (Y): C 171.900 171.900 175.847 -3.947 RESID 99 (Y): CA 53.390 53.390 57.455 -4.065 RESID 99 (Y): CB 40.530 40.530 41.479 -0.949 RESID 99 (Y): H 7.597 7.597 8.097 -0.500 RESID 100 (I): N 127.400 127.400 123.925 3.475 RESID 100 (I): HA 4.779 4.779 4.627 0.152 RESID 100 (I): C 172.900 172.900 176.202 -3.302 RESID 100 (I): CA 57.660 57.660 60.693 -3.033 RESID 100 (I): CB 35.950 35.950 38.732 -2.782 RESID 100 (I): H 10.120 10.120 8.418 1.702 RESID 101 (S): N 123.800 123.800 123.375 0.425 RESID 101 (S): C 172.600 172.600 175.533 -2.933 RESID 101 (S): CA 53.180 53.180 56.946 -3.766 RESID 101 (S): CB 63.970 63.970 65.458 -1.488 RESID 101 (S): H 8.944 8.944 8.230 0.714 RESID 102 (A): N 122.900 122.900 123.613 -0.713 RESID 102 (A): HA 3.914 3.914 4.028 -0.114 RESID 102 (A): C 176.700 176.700 178.856 -2.156 RESID 102 (A): CA 53.300 53.300 55.475 -2.175 RESID 102 (A): CB 15.450 15.450 18.324 -2.874 RESID 102 (A): H 9.178 9.178 8.722 0.456 RESID 103 (A): N 118.400 118.400 120.488 -2.088 RESID 103 (A): C 178.700 178.700 179.943 -1.243 RESID 103 (A): CA 52.550 52.550 55.120 -2.570 RESID 103 (A): CB 15.880 15.880 18.265 -2.385 RESID 103 (A): H 8.205 8.205 8.391 -0.186 RESID 104 (E): N 119.700 119.700 118.426 1.274 RESID 104 (E): C 176.600 176.600 178.895 -2.295 RESID 104 (E): CA 56.640 56.640 58.883 -2.244 RESID 104 (E): CB 26.640 26.640 29.615 -2.975 RESID 104 (E): H 7.835 7.835 7.690 0.145 RESID 105 (L): N 121.000 121.000 121.383 -0.383 RESID 105 (L): HA 4.099 4.099 4.084 0.015 RESID 105 (L): C 175.800 175.800 178.069 -2.269 RESID 105 (L): CA 55.660 55.660 57.732 -2.072 RESID 105 (L): CB 34.560 34.560 41.896 -7.336 RESID 105 (L): H 8.571 8.571 8.086 0.485 RESID 106 (R): N 117.500 117.500 118.967 -1.467 RESID 106 (R): C 176.000 176.000 178.274 -2.274 RESID 106 (R): CA 57.230 57.230 60.422 -3.192 RESID 106 (R): H 8.522 8.522 8.191 0.331 RESID 107 (H): N 119.000 119.000 117.679 1.321 RESID 107 (H): HA 4.286 4.286 4.356 -0.070 RESID 107 (H): C 174.900 174.900 177.323 -2.423 RESID 107 (H): CA 57.090 57.090 59.713 -2.623 RESID 107 (H): H 7.889 7.889 7.902 -0.013 RESID 108 (V): N 118.900 118.900 120.038 -1.138 RESID 108 (V): HA 3.485 3.485 3.617 -0.132 RESID 108 (V): C 175.400 175.400 178.302 -2.902 RESID 108 (V): CA 63.520 63.520 66.506 -2.986 RESID 108 (V): CB 29.200 29.200 31.456 -2.256 RESID 108 (V): H 7.958 7.958 7.539 0.419 RESID 109 (M): N 116.400 116.400 117.924 -1.524 RESID 109 (M): HA 4.331 4.331 4.189 0.142 RESID 109 (M): C 176.000 176.000 178.820 -2.820 RESID 109 (M): CA 54.910 54.910 57.919 -3.009 RESID 109 (M): CB 28.750 28.750 31.450 -2.700 RESID 109 (M): H 8.247 8.247 8.795 -0.548 RESID 110 (T): N 114.900 114.900 115.835 -0.935 RESID 110 (T): HA 4.152 4.152 3.958 0.194 RESID 110 (T): C 175.000 175.000 176.647 -1.647 RESID 110 (T): CA 63.270 63.270 66.423 -3.153 RESID 110 (T): CB 66.230 66.230 68.536 -2.306 RESID 110 (T): H 8.125 8.125 8.242 -0.117 RESID 111 (N): N 122.200 122.200 118.845 3.355 RESID 111 (N): HA 4.437 4.437 4.449 -0.012 RESID 111 (N): C 173.700 173.700 177.193 -3.493 RESID 111 (N): CA 53.070 53.070 55.293 -2.223 RESID 111 (N): CB 35.820 35.820 38.668 -2.848 RESID 111 (N): H 7.867 7.867 7.686 0.181 RESID 112 (L): N 119.100 119.100 120.012 -0.912 RESID 112 (L): HA 4.333 4.333 4.060 0.273 RESID 112 (L): C 174.700 174.700 176.697 -1.997 RESID 112 (L): CA 52.760 52.760 56.410 -3.650 RESID 112 (L): CB 39.450 39.450 42.641 -3.191 RESID 112 (L): H 7.850 7.850 7.322 0.528 RESID 113 (G): N 106.800 106.800 104.333 2.467 RESID 113 (G): C 171.700 171.700 172.287 -0.587 RESID 113 (G): CA 42.790 42.790 44.944 -2.154 RESID 113 (G): H 7.830 7.830 7.415 0.415 RESID 114 (E): N 120.600 120.600 119.838 0.762 RESID 114 (E): HA 4.400 4.400 4.653 -0.253 RESID 114 (E): C 172.800 172.800 177.224 -4.424 RESID 114 (E): CA 52.670 52.670 56.051 -3.381 RESID 114 (E): CB 27.960 27.960 30.346 -2.386 RESID 114 (E): H 7.914 7.914 8.648 -0.734 RESID 115 (K): N 124.000 124.000 120.160 3.840 RESID 115 (K): HA 4.357 4.357 4.129 0.228 RESID 115 (K): C 173.000 173.000 176.136 -3.136 RESID 115 (K): CA 53.020 53.020 58.572 -5.552 RESID 115 (K): CB 29.410 29.410 32.882 -3.472 RESID 115 (K): H 8.505 8.505 8.476 0.029 RESID 116 (L): N 125.000 125.000 116.199 8.801 RESID 116 (L): HA 4.759 4.759 4.628 0.131 RESID 116 (L): C 175.300 175.300 176.327 -1.027 RESID 116 (L): CA 51.420 51.420 52.387 -0.967 RESID 116 (L): CB 42.110 42.110 44.825 -2.715 RESID 116 (L): H 8.076 8.076 7.633 0.443 RESID 117 (T): N 114.500 114.500 110.726 3.774 RESID 117 (T): HA 4.453 4.453 4.247 0.206 RESID 117 (T): C 172.800 172.800 174.355 -1.555 RESID 117 (T): CA 57.970 57.970 61.954 -3.984 RESID 117 (T): CB 68.610 68.610 69.892 -1.282 RESID 117 (T): H 9.116 9.116 8.298 0.818 RESID 118 (D): N 121.000 121.000 119.312 1.688 RESID 118 (D): HA 4.196 4.196 4.638 -0.442 RESID 118 (D): C 175.900 175.900 177.531 -1.631 RESID 118 (D): CA 55.360 55.360 56.283 -0.923 RESID 118 (D): CB 37.110 37.110 40.978 -3.868 RESID 118 (D): H 8.847 8.847 8.659 0.188 RESID 119 (E): N 119.100 119.100 119.089 0.011 RESID 119 (E): HA 4.070 4.070 4.414 -0.344 RESID 119 (E): C 176.500 176.500 177.401 -0.901 RESID 119 (E): CA 57.280 57.280 58.436 -1.156 RESID 119 (E): CB 26.430 26.430 29.583 -3.153 RESID 119 (E): H 8.626 8.626 8.416 0.210 RESID 120 (E): N 120.500 120.500 118.467 2.033 RESID 120 (E): HA 3.990 3.990 4.062 -0.072 RESID 120 (E): C 177.400 177.400 178.685 -1.285 RESID 120 (E): CA 56.590 56.590 59.326 -2.736 RESID 120 (E): CB 27.790 27.790 28.142 -0.351 RESID 120 (E): H 7.724 7.724 8.783 -1.059 RESID 121 (V): N 121.100 121.100 115.141 5.959 RESID 121 (V): HA 3.587 3.587 3.822 -0.235 RESID 121 (V): C 174.600 174.600 177.547 -2.947 RESID 121 (V): CA 64.310 64.310 65.450 -1.140 RESID 121 (V): CB 28.380 28.380 31.222 -2.842 RESID 121 (V): H 8.062 8.062 7.909 0.153 RESID 122 (D): N 119.600 119.600 121.722 -2.122 RESID 122 (D): HA 4.309 4.309 4.330 -0.021 RESID 122 (D): C 176.500 176.500 178.825 -2.325 RESID 122 (D): CA 55.000 55.000 57.408 -2.408 RESID 122 (D): CB 37.900 37.900 40.106 -2.206 RESID 122 (D): H 8.007 8.007 7.678 0.329 RESID 123 (E): N 119.300 119.300 119.176 0.124 RESID 123 (E): HA 3.998 3.998 4.030 -0.032 RESID 123 (E): C 175.400 175.400 178.827 -3.427 RESID 123 (E): CA 56.660 56.660 58.818 -2.158 RESID 123 (E): CB 26.790 26.790 29.394 -2.604 RESID 123 (E): H 7.967 7.967 8.053 -0.086 RESID 124 (M): N 119.600 119.600 120.507 -0.907 RESID 124 (M): HA 4.033 4.033 4.206 -0.173 RESID 124 (M): C 176.500 176.500 178.620 -2.120 RESID 124 (M): CA 56.970 56.970 58.145 -1.175 RESID 124 (M): CB 30.470 30.470 32.423 -1.953 RESID 124 (M): H 7.789 7.789 7.924 -0.135 RESID 125 (I): N 118.500 118.500 116.999 1.501 RESID 125 (I): HA 3.499 3.499 3.726 -0.227 RESID 125 (I): C 174.600 174.600 177.665 -3.065 RESID 125 (I): CA 61.190 61.190 63.874 -2.684 RESID 125 (I): CB 33.510 33.510 37.514 -4.004 RESID 125 (I): H 7.940 7.940 7.978 -0.038 RESID 126 (R): N 118.300 118.300 118.990 -0.690 RESID 126 (R): HA 4.008 4.008 4.115 -0.107 RESID 126 (R): C 176.800 176.800 178.421 -1.621 RESID 126 (R): CA 57.100 57.100 59.084 -1.984 RESID 126 (R): CB 27.570 27.570 30.586 -3.016 RESID 126 (R): H 8.168 8.168 7.584 0.584 RESID 127 (E): N 116.300 116.300 119.751 -3.451 RESID 127 (E): HA 3.983 3.983 4.199 -0.216 RESID 127 (E): C 174.700 174.700 177.593 -2.893 RESID 127 (E): CA 55.880 55.880 58.224 -2.344 RESID 127 (E): CB 26.940 26.940 29.514 -2.574 RESID 127 (E): H 7.918 7.918 8.267 -0.349 RESID 128 (A): N 119.100 119.100 121.230 -2.130 RESID 128 (A): HA 4.418 4.418 4.173 0.245 RESID 128 (A): CA 49.510 49.510 54.085 -4.575 RESID 128 (A): CB 18.740 18.740 18.840 -0.100 RESID 128 (A): H 7.354 7.354 7.560 -0.206 RESID 129 (D): N 117.400 117.400 117.277 0.123 RESID 129 (D): HA 4.502 4.502 4.660 -0.158 RESID 129 (D): C 173.400 173.400 176.305 -2.905 RESID 129 (D): CA 51.410 51.410 53.075 -1.665 RESID 129 (D): CB 37.700 37.700 43.022 -5.322 RESID 129 (D): H 7.871 7.871 7.558 0.313 RESID 130 (I): N 128.000 128.000 117.374 10.626 RESID 130 (I): HA 3.917 3.917 4.215 -0.298 RESID 130 (I): C 175.300 175.300 176.131 -0.831 RESID 130 (I): CA 60.710 60.710 61.305 -0.595 RESID 130 (I): CB 35.810 35.810 37.880 -2.070 RESID 130 (I): H 8.384 8.384 8.307 0.077 RESID 131 (D): N 116.800 116.800 122.127 -5.327 RESID 131 (D): HA 4.550 4.550 4.465 0.085 RESID 131 (D): C 175.600 175.600 177.677 -2.077 RESID 131 (D): CA 51.220 51.220 56.382 -5.162 RESID 131 (D): CB 37.230 37.230 41.002 -3.772 RESID 131 (D): H 8.281 8.281 7.922 0.359 RESID 132 (G): N 108.500 108.500 106.837 1.663 RESID 132 (G): C 172.600 172.600 174.924 -2.324 RESID 132 (G): CA 44.850 44.850 46.416 -1.566 RESID 132 (G): H 7.575 7.575 8.805 -1.230 RESID 133 (D): N 120.800 120.800 119.763 1.037 RESID 133 (D): HA 4.464 4.464 4.541 -0.077 RESID 133 (D): C 174.900 174.900 177.036 -2.136 RESID 133 (D): CA 50.990 50.990 53.544 -2.554 RESID 133 (D): CB 37.590 37.590 40.471 -2.881 RESID 133 (D): H 8.326 8.326 8.104 0.222 RESID 134 (G): N 112.900 112.900 108.362 4.538 RESID 134 (G): C 170.200 170.200 172.978 -2.778 RESID 134 (G): CA 43.050 43.050 45.535 -2.485 RESID 134 (G): H 10.310 10.310 8.403 1.907 RESID 135 (Q): N 115.400 115.400 121.914 -6.514 RESID 135 (Q): HA 4.860 4.860 4.635 0.225 RESID 135 (Q): C 172.100 172.100 173.528 -1.428 RESID 135 (Q): CA 50.530 50.530 54.131 -3.601 RESID 135 (Q): CB 30.020 30.020 32.433 -2.413 RESID 135 (Q): H 7.937 7.937 8.054 -0.117 RESID 136 (V): N 125.500 125.500 122.778 2.722 RESID 136 (V): HA 5.190 5.190 4.533 0.657 RESID 136 (V): C 173.200 173.200 174.799 -1.599 RESID 136 (V): CA 59.100 59.100 60.797 -1.697 RESID 136 (V): CB 30.920 30.920 34.023 -3.103 RESID 136 (V): H 9.112 9.112 8.777 0.335 RESID 137 (N): N 129.000 129.000 122.750 6.250 RESID 137 (N): HA 5.232 5.232 5.257 -0.025 RESID 137 (N): C 172.200 172.200 175.117 -2.917 RESID 137 (N): CA 48.460 48.460 51.810 -3.350 RESID 137 (N): CB 35.690 35.690 42.050 -6.361 RESID 137 (N): H 9.509 9.509 7.911 1.598 RESID 138 (Y): N 118.400 118.400 122.567 -4.167 RESID 138 (Y): HA 3.424 3.424 4.425 -1.001 RESID 138 (Y): C 173.500 173.500 177.355 -3.855 RESID 138 (Y): CA 60.030 60.030 62.502 -2.472 RESID 138 (Y): H 8.420 8.420 9.248 -0.828 RESID 139 (E): N 118.400 118.400 118.411 -0.011 RESID 139 (E): HA 3.641 3.641 3.831 -0.190 RESID 139 (E): C 177.900 177.900 178.961 -1.061 RESID 139 (E): CA 57.740 57.740 59.922 -2.182 RESID 139 (E): CB 26.390 26.390 28.696 -2.306 RESID 139 (E): H 8.066 8.066 8.927 -0.861 RESID 140 (E): N 119.900 119.900 119.068 0.832 RESID 140 (E): C 176.700 176.700 178.664 -1.964 RESID 140 (E): CA 55.900 55.900 59.000 -3.100 RESID 140 (E): CB 27.200 27.200 29.116 -1.916 RESID 140 (E): H 8.728 8.728 8.392 0.336 RESID 141 (F): N 124.600 124.600 119.369 5.231 RESID 141 (F): HA 3.984 3.984 4.143 -0.159 RESID 141 (F): C 174.200 174.200 177.602 -3.402 RESID 141 (F): CA 58.960 58.960 61.813 -2.853 RESID 141 (F): CB 37.270 37.270 38.554 -1.284 RESID 141 (F): H 8.920 8.920 7.670 1.250 RESID 142 (V): N 119.300 119.300 117.863 1.437 RESID 142 (V): HA 3.121 3.121 3.489 -0.368 RESID 142 (V): C 176.900 176.900 177.367 -0.467 RESID 142 (V): CA 64.430 64.430 66.368 -1.938 RESID 142 (V): H 8.536 8.536 7.240 1.296 RESID 143 (Q): N 118.200 118.200 116.477 1.723 RESID 143 (Q): HA 3.851 3.851 4.087 -0.236 RESID 143 (Q): C 175.300 175.300 177.911 -2.611 RESID 143 (Q): CA 56.260 56.260 56.936 -0.676 RESID 143 (Q): H 7.404 7.404 7.345 0.059 RESID 144 (M): N 119.400 119.400 118.685 0.715 RESID 144 (M): HA 4.107 4.107 4.188 -0.081 RESID 144 (M): C 175.400 175.400 176.133 -0.733 RESID 144 (M): CA 55.500 55.500 58.220 -2.720 RESID 144 (M): CB 30.460 30.460 33.430 -2.970 RESID 144 (M): H 7.878 7.878 7.662 0.216 RESID 145 (M): N 115.000 115.000 116.751 -1.751 RESID 145 (M): HA 4.281 4.281 4.632 -0.351 RESID 145 (M): C 174.900 174.900 174.454 0.446 RESID 145 (M): CA 52.740 52.740 55.276 -2.537 RESID 145 (M): H 7.852 7.852 7.453 0.399 RESID 146 (T): N 111.100 111.100 116.288 -5.188 RESID 146 (T): HA 4.306 4.306 4.427 -0.121 RESID 146 (T): C 171.600 171.600 173.923 -2.323 RESID 146 (T): CA 59.830 59.830 62.368 -2.538 RESID 146 (T): CB 67.510 67.510 69.082 -1.572 RESID 146 (T): H 7.571 7.571 8.146 -0.575 RESID 147 (A): N 126.300 126.300 128.271 -1.971 RESID 147 (A): HA 4.300 4.300 4.136 0.164 RESID 147 (A): C 174.000 174.000 176.772 -2.772 RESID 147 (A): CA 50.190 50.190 54.015 -3.825 RESID 147 (A): CB 16.480 16.480 19.498 -3.018 RESID 147 (A): H 7.723 7.723 8.076 -0.353 N HA C CA CB H RESID 3 (Q): ----- 0.155 -2.744 -3.117 -2.347 -0.276 RESID 4 (L): 2.353 -0.155 -0.397 -2.256 -2.448 0.146 RESID 5 (T): -3.938 0.076 -2.005 -2.178 -3.122 1.006 RESID 6 (E): -1.095 -0.050 -1.570 -2.611 -3.047 0.102 RESID 7 (E): 1.140 0.064 -2.625 -2.072 -2.876 0.050 RESID 8 (Q): 1.456 -0.162 -3.091 -2.696 -2.078 0.200 RESID 9 (I): -0.586 -0.152 -2.762 -1.493 -2.777 0.616 RESID 10 (A): -0.982 ----- -0.885 -2.647 -2.582 -0.458 RESID 11 (E): -0.189 0.311 -1.210 -2.537 -2.709 0.082 RESID 12 (F): 2.159 0.729 -1.843 -4.808 -3.346 1.156 RESID 13 (K): 3.355 0.025 -2.120 -2.487 -3.107 1.122 RESID 14 (E): 1.926 -0.023 -2.224 -2.079 -2.810 -0.847 RESID 15 (A): 0.009 0.376 -3.096 -2.337 -2.591 -0.381 RESID 16 (F): 0.839 -1.230 -2.782 -1.996 -2.305 0.568 RESID 17 (S): -2.161 -0.134 -3.606 -1.802 -2.690 0.153 RESID 18 (L): -2.918 0.082 -2.248 -2.920 -2.406 -0.156 RESID 19 (F): 0.063 ----- -3.989 -4.907 -0.101 -0.070 RESID 20 (D): -0.142 -0.015 -3.606 -5.263 -4.490 -0.262 RESID 21 (K): 5.449 0.049 -2.263 -2.950 -2.170 0.317 RESID 22 (D): -2.771 0.203 -2.106 -5.526 -4.207 0.324 RESID 23 (G): 0.129 ----- -1.381 -0.004 ----- -0.046 RESID 24 (D): -0.806 0.149 -2.154 -5.638 -5.809 -0.389 RESID 25 (G): 4.492 ----- -2.350 -2.178 ----- 2.565 RESID 26 (T): -8.838 0.764 -2.611 -5.032 -2.590 -0.562 RESID 27 (I): 0.306 0.291 -1.351 -2.351 -2.773 1.503 RESID 28 (T): -0.706 -0.199 -2.072 -2.629 -2.386 0.078 RESID 29 (T): -0.089 0.145 -2.113 -2.519 -3.383 0.357 RESID 30 (K): -0.949 0.125 -1.866 -2.895 -2.322 -0.033 RESID 31 (E): 2.133 0.021 -2.723 -2.356 -2.669 0.158 RESID 32 (L): -0.573 -0.259 -2.676 -1.995 -1.974 0.701 RESID 33 (G): 1.375 ----- -3.847 -1.690 ----- -0.255 RESID 34 (T): -1.285 -0.104 -2.081 -1.857 -2.358 0.351 RESID 35 (V): 0.618 -0.213 -0.810 -2.185 -2.807 -0.239 RESID 36 (M): 0.936 0.044 -1.357 -1.267 ----- 1.006 RESID 37 (R): 1.458 0.767 -0.853 -2.933 ----- 0.378 RESID 38 (S): 2.738 0.127 -3.754 -2.315 -2.190 -0.063 RESID 39 (L): 2.204 -0.037 -3.153 -2.464 ----- -0.123 RESID 40 (G): -2.298 ----- -2.651 -3.619 ----- -0.214 RESID 41 (Q): -4.221 0.024 -2.099 -3.350 -3.194 -0.799 RESID 42 (N): -7.651 -0.189 ----- -1.299 ----- 0.308 RESID 43 (P): ----- 0.645 -3.497 -6.079 -2.314 ----- RESID 44 (T): -0.075 0.758 -4.223 -8.774 0.163 0.725 RESID 45 (E): 0.614 -0.315 -2.170 -0.854 -3.164 0.166 RESID 46 (A): -2.983 0.033 -2.071 -2.891 -2.281 0.021 RESID 47 (E): 0.945 -0.151 -1.919 -2.330 -2.594 -0.237 RESID 48 (L): 0.418 0.058 -2.799 -1.942 -1.737 0.686 RESID 49 (Q): -1.566 -0.021 -2.165 -3.255 -2.359 -0.325 RESID 50 (D): 1.108 -0.083 -2.251 -1.827 -3.002 0.427 RESID 51 (M): -1.496 -0.081 -2.073 -2.471 -2.179 0.534 RESID 52 (I): -1.347 0.005 -2.797 -3.712 1.579 -1.165 RESID 53 (N): 0.400 0.044 -2.433 -3.385 -3.009 0.692 RESID 54 (E): -3.967 0.030 -2.594 -2.985 -2.049 -0.484 RESID 55 (V): -8.463 0.558 -4.701 -7.087 ----- -0.528 RESID 56 (D): 6.772 0.129 ----- -4.092 -3.317 -0.653 RESID 57 (A): 10.798 -0.045 -1.778 -1.383 -1.143 0.532 RESID 58 (D): -4.717 0.179 -1.751 -5.315 -3.508 0.480 RESID 59 (G): 1.804 ----- -0.871 -0.625 ----- -0.271 RESID 60 (N): 3.379 -0.265 -0.098 -1.374 -1.516 0.381 RESID 61 (G): 6.612 ----- -2.664 -2.993 ----- 1.876 RESID 62 (T): 1.026 -0.168 -2.853 -2.578 -2.930 0.410 RESID 63 (I): 0.116 0.878 -1.634 -2.985 -4.270 -0.169 RESID 64 (D): 1.607 0.513 -3.460 -4.156 -2.382 0.332 RESID 65 (F): -2.122 ----- ----- -3.166 ----- -0.167 RESID 66 (P): ----- ----- -1.289 -2.567 -3.265 ----- RESID 67 (E): 0.254 ----- -2.914 -3.252 -2.513 -0.733 RESID 68 (F): 1.435 ----- -2.615 -3.262 -1.489 0.752 RESID 69 (L): 0.042 -0.565 -2.575 -3.033 -3.436 -0.478 RESID 70 (T): 0.331 0.389 -2.989 -3.020 -2.984 -0.199 RESID 71 (M): 0.217 -0.207 -1.969 -2.761 -1.934 -0.584 RESID 72 (M): -0.588 0.045 -2.780 -4.303 -2.562 -0.148 RESID 73 (A): 0.679 0.063 -2.227 -2.902 -2.784 0.269 RESID 74 (R): -1.018 ----- -3.197 -2.880 -2.738 0.136 RESID 75 (K): 1.666 0.078 -2.372 -2.928 ----- -0.568 RESID 76 (M): 0.192 -0.243 -0.858 0.999 ----- 0.085 RESID 77 (K): -3.464 0.005 -2.969 -1.876 -3.399 -0.657 RESID 78 (D): -2.300 0.276 -3.099 -3.783 -2.451 -0.381 RESID 79 (T): 7.581 0.009 -2.925 -4.302 -1.885 -0.178 RESID 80 (D): 0.787 0.042 -3.849 -2.838 -1.242 -0.098 RESID 81 (S): 0.249 0.343 -3.196 -5.472 -1.635 0.417 RESID 82 (E): 0.783 0.288 -2.646 -3.219 -2.551 0.496 RESID 83 (E): 2.010 -0.099 -3.657 -1.988 ----- 0.661 RESID 84 (E): -1.787 -0.000 -2.297 -2.100 -2.387 0.336 RESID 85 (I): 2.494 0.290 -1.951 -1.980 -2.944 -0.772 RESID 86 (R): 1.669 ----- -1.661 -2.512 -2.886 0.622 RESID 87 (E): -0.087 -0.038 -2.274 -2.433 -2.742 0.251 RESID 88 (A): -0.021 0.119 -3.058 -2.280 -2.524 0.519 RESID 89 (F): -0.949 -1.147 -3.491 -1.581 -2.676 0.562 RESID 90 (R): -3.776 0.032 -2.822 -2.824 -2.596 0.127 RESID 91 (V): -0.372 -0.201 -2.974 -3.063 ----- -0.161 RESID 92 (F): -1.756 ----- -1.471 -2.862 -2.192 -0.691 RESID 93 (D): 0.080 -0.181 -0.707 -3.267 ----- 0.087 RESID 94 (K): 1.051 -0.166 -1.768 -2.257 -2.388 -0.828 RESID 95 (D): -1.992 0.198 -3.145 -4.887 -3.758 0.083 RESID 96 (G): -0.420 ----- -2.602 -2.333 ----- -1.136 RESID 97 (N): -2.892 0.041 -2.103 -3.730 -3.721 -0.019 RESID 98 (G): 6.433 ----- -2.562 -1.886 ----- 3.100 RESID 99 (Y): -2.162 0.337 -3.947 -4.065 -0.949 -0.500 RESID 100 (I): 3.475 0.152 -3.302 -3.033 -2.782 1.702 RESID 101 (S): 0.425 ----- -2.933 -3.766 -1.488 0.714 RESID 102 (A): -0.713 -0.114 -2.156 -2.175 -2.874 0.456 RESID 103 (A): -2.088 ----- -1.243 -2.570 -2.385 -0.186 RESID 104 (E): 1.274 ----- -2.295 -2.244 -2.975 0.145 RESID 105 (L): -0.383 0.015 -2.269 -2.072 -7.336 0.485 RESID 106 (R): -1.467 ----- -2.274 -3.192 ----- 0.331 RESID 107 (H): 1.321 -0.070 -2.423 -2.623 ----- -0.013 RESID 108 (V): -1.138 -0.132 -2.902 -2.986 -2.256 0.419 RESID 109 (M): -1.524 0.142 -2.820 -3.009 -2.700 -0.548 RESID 110 (T): -0.935 0.194 -1.647 -3.153 -2.306 -0.117 RESID 111 (N): 3.355 -0.012 -3.493 -2.223 -2.848 0.181 RESID 112 (L): -0.912 0.273 -1.997 -3.650 -3.191 0.528 RESID 113 (G): 2.467 ----- -0.587 -2.154 ----- 0.415 RESID 114 (E): 0.762 -0.253 -4.424 -3.381 -2.386 -0.734 RESID 115 (K): 3.840 0.228 -3.136 -5.552 -3.472 0.029 RESID 116 (L): 8.801 0.131 -1.027 -0.967 -2.715 0.443 RESID 117 (T): 3.774 0.206 -1.555 -3.984 -1.282 0.818 RESID 118 (D): 1.688 -0.442 -1.631 -0.923 -3.868 0.188 RESID 119 (E): 0.011 -0.344 -0.901 -1.156 -3.153 0.210 RESID 120 (E): 2.033 -0.072 -1.285 -2.736 -0.351 -1.059 RESID 121 (V): 5.959 -0.235 -2.947 -1.140 -2.842 0.153 RESID 122 (D): -2.122 -0.021 -2.325 -2.408 -2.206 0.329 RESID 123 (E): 0.124 -0.032 -3.427 -2.158 -2.604 -0.086 RESID 124 (M): -0.907 -0.173 -2.120 -1.175 -1.953 -0.135 RESID 125 (I): 1.501 -0.227 -3.065 -2.684 -4.004 -0.038 RESID 126 (R): -0.690 -0.107 -1.621 -1.984 -3.016 0.584 RESID 127 (E): -3.451 -0.216 -2.893 -2.344 -2.574 -0.349 RESID 128 (A): -2.130 0.245 ----- -4.575 -0.100 -0.206 RESID 129 (D): 0.123 -0.158 -2.905 -1.665 -5.322 0.313 RESID 130 (I): 10.626 -0.298 -0.831 -0.595 -2.070 0.077 RESID 131 (D): -5.327 0.085 -2.077 -5.162 -3.772 0.359 RESID 132 (G): 1.663 ----- -2.324 -1.566 ----- -1.230 RESID 133 (D): 1.037 -0.077 -2.136 -2.554 -2.881 0.222 RESID 134 (G): 4.538 ----- -2.778 -2.485 ----- 1.907 RESID 135 (Q): -6.514 0.225 -1.428 -3.601 -2.413 -0.117 RESID 136 (V): 2.722 0.657 -1.599 -1.697 -3.103 0.335 RESID 137 (N): 6.250 -0.025 -2.917 -3.350 -6.361 1.598 RESID 138 (Y): -4.167 -1.001 -3.855 -2.472 ----- -0.828 RESID 139 (E): -0.011 -0.190 -1.061 -2.182 -2.306 -0.861 RESID 140 (E): 0.832 ----- -1.964 -3.100 -1.916 0.336 RESID 141 (F): 5.231 -0.159 -3.402 -2.853 -1.284 1.250 RESID 142 (V): 1.437 -0.368 -0.467 -1.938 ----- 1.296 RESID 143 (Q): 1.723 -0.236 -2.611 -0.676 ----- 0.059 RESID 144 (M): 0.715 -0.081 -0.733 -2.720 -2.970 0.216 RESID 145 (M): -1.751 -0.351 0.446 -2.537 ----- 0.399 RESID 146 (T): -5.188 -0.121 -2.323 -2.538 -1.572 -0.575 RESID 147 (A): -1.971 0.164 -2.772 -3.825 -3.018 -0.353 DATA CS_STAT_INFO N RMS: 3.142 ppm Count: 143 Average Difference: -0.257 +/- 3.142 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 142 Average Difference: -0.022 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 2.513 ppm Count: 142 Average Difference: 2.340 +/- 0.917 ppm DATA CS_STAT_INFO CA RMS: 3.085 ppm Count: 146 Average Difference: 2.798 +/- 1.304 ppm DATA CS_STAT_INFO CB RMS: 2.855 ppm Count: 118 Average Difference: 2.632 +/- 1.111 ppm DATA CS_STAT_INFO HN RMS: 0.680 ppm Count: 144 Average Difference: -0.143 +/- 0.667 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (D): N 118.400 118.400 120.879 -2.479 RESID 2 (D): HA 4.614 4.614 4.728 -0.114 RESID 2 (D): C 173.000 173.000 176.438 -3.438 RESID 2 (D): CA 52.020 52.020 54.015 -1.995 RESID 2 (D): CB 38.820 38.820 41.406 -2.586 RESID 2 (D): H 8.311 8.311 8.456 -0.145 RESID 3 (Q): HA 4.354 4.354 4.159 0.195 RESID 3 (Q): C 173.000 173.000 176.088 -3.088 RESID 3 (Q): CA 52.910 52.910 56.239 -3.329 RESID 3 (Q): CB 27.150 27.150 29.451 -2.301 RESID 3 (Q): H 8.321 8.321 8.589 -0.268 RESID 4 (L): N 123.200 123.200 120.728 2.472 RESID 4 (L): HA 4.650 4.650 4.461 0.189 RESID 4 (L): C 175.100 175.100 175.584 -0.484 RESID 4 (L): CA 51.790 51.790 54.590 -2.800 RESID 4 (L): CB 40.860 40.860 42.844 -1.984 RESID 4 (L): H 8.268 8.268 8.178 0.090 RESID 5 (T): N 113.000 113.000 117.134 -4.134 RESID 5 (T): HA 4.754 4.754 4.633 0.121 RESID 5 (T): C 172.800 172.800 174.862 -2.062 RESID 5 (T): CA 57.880 57.880 60.445 -2.565 RESID 5 (T): CB 68.480 68.480 71.498 -3.018 RESID 5 (T): H 8.682 8.682 7.603 1.079 RESID 6 (E): N 120.500 120.500 122.205 -1.705 RESID 6 (E): HA 3.963 3.963 3.977 -0.014 RESID 6 (E): C 176.800 176.800 177.931 -1.131 RESID 6 (E): CA 57.430 57.430 59.181 -1.751 RESID 6 (E): CB 26.520 26.520 29.347 -2.827 RESID 6 (E): H 8.990 8.990 9.035 -0.045 RESID 7 (E): N 119.600 119.600 118.161 1.439 RESID 7 (E): HA 4.069 4.069 4.012 0.057 RESID 7 (E): C 176.500 176.500 178.900 -2.400 RESID 7 (E): CA 57.380 57.380 59.198 -1.818 RESID 7 (E): CB 26.430 26.430 29.248 -2.818 RESID 7 (E): H 8.668 8.668 8.699 -0.031 RESID 8 (Q): N 120.100 120.100 117.893 2.207 RESID 8 (Q): HA 3.869 3.869 4.200 -0.331 RESID 8 (Q): C 175.700 175.700 178.908 -3.208 RESID 8 (Q): CA 55.950 55.950 58.472 -2.522 RESID 8 (Q): CB 26.810 26.810 28.819 -2.009 RESID 8 (Q): H 7.721 7.721 7.577 0.144 RESID 9 (I): N 119.600 119.600 120.719 -1.119 RESID 9 (I): HA 3.712 3.712 3.931 -0.219 RESID 9 (I): C 175.100 175.100 177.740 -2.640 RESID 9 (I): CA 63.530 63.530 64.784 -1.254 RESID 9 (I): CB 35.080 35.080 37.919 -2.838 RESID 9 (I): H 8.373 8.373 7.502 0.871 RESID 10 (A): N 121.300 121.300 121.377 -0.077 RESID 10 (A): C 178.400 178.400 179.109 -0.709 RESID 10 (A): CA 52.790 52.790 55.050 -2.260 RESID 10 (A): CB 15.360 15.360 17.779 -2.419 RESID 10 (A): H 7.984 7.984 8.454 -0.470 RESID 11 (E): N 119.500 119.500 119.643 -0.143 RESID 11 (E): HA 4.147 4.147 3.893 0.254 RESID 11 (E): C 177.900 177.900 179.078 -1.178 RESID 11 (E): CA 56.670 56.670 59.093 -2.422 RESID 11 (E): CB 26.500 26.500 29.236 -2.736 RESID 11 (E): H 7.779 7.779 7.567 0.212 RESID 12 (F): N 120.200 120.200 118.250 1.950 RESID 12 (F): HA 5.020 5.020 4.169 0.851 RESID 12 (F): C 176.100 176.100 177.957 -1.857 RESID 12 (F): CA 56.610 56.610 61.471 -4.861 RESID 12 (F): CB 35.280 35.280 38.692 -3.412 RESID 12 (F): H 8.562 8.562 8.401 0.161 RESID 13 (K): N 123.500 123.500 119.641 3.859 RESID 13 (K): HA 3.989 3.989 4.058 -0.069 RESID 13 (K): C 176.700 176.700 179.754 -3.054 RESID 13 (K): CA 57.520 57.520 59.510 -1.990 RESID 13 (K): CB 29.310 29.310 32.337 -3.027 RESID 13 (K): H 9.161 9.161 7.661 1.500 RESID 14 (E): N 120.400 120.400 119.028 1.372 RESID 14 (E): HA 4.125 4.125 4.196 -0.071 RESID 14 (E): C 176.800 176.800 178.693 -1.893 RESID 14 (E): CA 56.730 56.730 58.834 -2.104 RESID 14 (E): CB 26.600 26.600 29.487 -2.887 RESID 14 (E): H 7.786 7.786 8.544 -0.758 RESID 15 (A): N 122.600 122.600 121.350 1.250 RESID 15 (A): HA 4.283 4.283 4.298 -0.015 RESID 15 (A): C 176.400 176.400 178.855 -2.455 RESID 15 (A): CA 52.590 52.590 54.144 -1.554 RESID 15 (A): CB 15.540 15.540 18.172 -2.632 RESID 15 (A): H 7.981 7.981 8.337 -0.356 RESID 16 (F): N 119.400 119.400 119.609 -0.209 RESID 16 (F): HA 3.206 3.206 4.056 -0.850 RESID 16 (F): C 174.600 174.600 176.847 -2.247 RESID 16 (F): CA 59.360 59.360 61.101 -1.741 RESID 16 (F): CB 37.040 37.040 39.148 -2.108 RESID 16 (F): H 8.796 8.796 7.744 1.052 RESID 17 (S): N 112.600 112.600 114.645 -2.045 RESID 17 (S): HA 4.028 4.028 4.096 -0.068 RESID 17 (S): C 172.400 172.400 176.110 -3.710 RESID 17 (S): CA 58.820 58.820 60.970 -2.150 RESID 17 (S): CB 60.680 60.680 63.423 -2.743 RESID 17 (S): H 7.898 7.898 7.935 -0.037 RESID 18 (L): N 121.000 121.000 123.592 -2.592 RESID 18 (L): HA 3.995 3.995 4.060 -0.065 RESID 18 (L): C 175.300 175.300 178.284 -2.984 RESID 18 (L): CA 54.490 54.490 57.881 -3.391 RESID 18 (L): CB 38.870 38.870 41.822 -2.952 RESID 18 (L): H 7.426 7.426 7.348 0.078 RESID 19 (F): N 115.200 115.200 116.002 -0.802 RESID 19 (F): C 174.100 174.100 178.261 -4.161 RESID 19 (F): CA 56.640 56.640 60.499 -3.859 RESID 19 (F): CB 38.250 38.250 38.473 -0.223 RESID 19 (F): H 7.309 7.309 8.225 -0.916 RESID 20 (D): N 117.700 117.700 118.737 -1.037 RESID 20 (D): HA 4.540 4.540 4.636 -0.096 RESID 20 (D): C 174.500 174.500 178.235 -3.735 RESID 20 (D): CA 49.720 49.720 54.907 -5.187 RESID 20 (D): CB 36.200 36.200 40.852 -4.652 RESID 20 (D): H 7.814 7.814 7.645 0.169 RESID 21 (K): N 124.400 124.400 119.281 5.119 RESID 21 (K): HA 3.954 3.954 3.895 0.059 RESID 21 (K): C 175.500 175.500 177.581 -2.081 RESID 21 (K): CA 55.890 55.890 59.077 -3.187 RESID 21 (K): CB 30.060 30.060 32.253 -2.193 RESID 21 (K): H 7.652 7.652 7.735 -0.083 RESID 22 (D): N 113.900 113.900 116.943 -3.043 RESID 22 (D): HA 4.585 4.585 4.370 0.215 RESID 22 (D): C 175.000 175.000 177.110 -2.110 RESID 22 (D): CA 50.130 50.130 55.611 -5.481 RESID 22 (D): CB 36.910 36.910 40.849 -3.939 RESID 22 (D): H 8.056 8.056 7.695 0.361 RESID 23 (G): N 109.200 109.200 108.385 0.815 RESID 23 (G): C 172.300 172.300 173.113 -0.813 RESID 23 (G): CA 44.590 44.590 44.304 0.286 RESID 23 (G): H 7.660 7.660 7.762 -0.102 RESID 24 (D): N 118.600 118.600 119.424 -0.824 RESID 24 (D): HA 4.617 4.617 4.520 0.097 RESID 24 (D): C 174.200 174.200 175.948 -1.748 RESID 24 (D): CA 49.970 49.970 54.988 -5.018 RESID 24 (D): CB 35.090 35.090 41.151 -6.061 RESID 24 (D): H 8.052 8.052 8.426 -0.374 RESID 25 (G): N 113.400 113.400 106.495 6.905 RESID 25 (G): C 170.600 170.600 172.929 -2.329 RESID 25 (G): CA 43.160 43.160 45.287 -2.127 RESID 25 (G): H 10.570 10.570 7.694 2.876 RESID 26 (T): N 109.100 109.100 116.496 -7.396 RESID 26 (T): HA 5.271 5.271 4.376 0.895 RESID 26 (T): C 170.200 170.200 172.574 -2.374 RESID 26 (T): CA 57.170 57.170 61.910 -4.740 RESID 26 (T): CB 69.920 69.920 72.794 -2.874 RESID 26 (T): H 7.661 7.661 7.748 -0.087 RESID 27 (I): N 127.100 127.100 124.694 2.406 RESID 27 (I): HA 4.971 4.971 4.591 0.380 RESID 27 (I): C 173.400 173.400 175.136 -1.736 RESID 27 (I): CA 57.820 57.820 59.951 -2.131 RESID 27 (I): CB 36.720 36.720 38.788 -2.068 RESID 27 (I): H 9.766 9.766 8.133 1.633 RESID 28 (T): N 116.500 116.500 116.262 0.238 RESID 28 (T): HA 4.802 4.802 4.882 -0.080 RESID 28 (T): C 173.900 173.900 176.195 -2.295 RESID 28 (T): CA 56.980 56.980 59.827 -2.847 RESID 28 (T): CB 69.730 69.730 71.560 -1.830 RESID 28 (T): H 8.458 8.458 8.022 0.436 RESID 29 (T): N 112.900 112.900 112.387 0.513 RESID 29 (T): HA 4.169 4.169 4.009 0.160 RESID 29 (T): C 174.500 174.500 176.764 -2.264 RESID 29 (T): CA 63.940 63.940 66.193 -2.253 RESID 29 (T): CB 65.170 65.170 68.563 -3.393 RESID 29 (T): H 9.066 9.066 8.805 0.261 RESID 30 (K): N 120.800 120.800 121.386 -0.586 RESID 30 (K): HA 4.111 4.111 3.873 0.238 RESID 30 (K): C 177.200 177.200 178.396 -1.196 RESID 30 (K): CA 56.530 56.530 59.172 -2.642 RESID 30 (K): CB 29.960 29.960 32.272 -2.312 RESID 30 (K): H 7.664 7.664 7.653 0.011 RESID 31 (E): N 121.400 121.400 118.490 2.910 RESID 31 (E): HA 4.065 4.065 3.603 0.462 RESID 31 (E): C 176.500 176.500 179.190 -2.690 RESID 31 (E): CA 56.580 56.580 58.502 -1.922 RESID 31 (E): CB 27.160 27.160 29.474 -2.314 RESID 31 (E): H 7.635 7.635 7.260 0.375 RESID 32 (L): N 120.600 120.600 121.933 -1.333 RESID 32 (L): HA 4.082 4.082 4.206 -0.124 RESID 32 (L): C 176.300 176.300 178.350 -2.050 RESID 32 (L): CA 55.410 55.410 57.224 -1.814 RESID 32 (L): CB 39.970 39.970 41.791 -1.821 RESID 32 (L): H 8.699 8.699 7.897 0.802 RESID 33 (G): N 105.600 105.600 104.290 1.310 RESID 33 (G): C 172.500 172.500 176.079 -3.579 RESID 33 (G): CA 45.720 45.720 47.608 -1.888 RESID 33 (G): H 8.616 8.616 8.686 -0.070 RESID 34 (T): N 118.000 118.000 119.367 -1.367 RESID 34 (T): HA 3.913 3.913 3.920 -0.007 RESID 34 (T): C 174.500 174.500 176.446 -1.946 RESID 34 (T): CA 64.250 64.250 66.378 -2.128 RESID 34 (T): CB 66.100 66.100 68.239 -2.139 RESID 34 (T): H 7.867 7.867 7.278 0.589 RESID 35 (V): N 122.100 122.100 122.395 -0.295 RESID 35 (V): HA 3.458 3.458 3.908 -0.450 RESID 35 (V): C 176.500 176.500 177.607 -1.107 RESID 35 (V): CA 63.630 63.630 66.236 -2.606 RESID 35 (V): CB 28.120 28.120 31.053 -2.933 RESID 35 (V): H 7.613 7.613 8.616 -1.003 RESID 36 (M): N 118.400 118.400 118.110 0.290 RESID 36 (M): HA 4.095 4.095 4.113 -0.018 RESID 36 (M): C 176.500 176.500 178.261 -1.761 RESID 36 (M): CA 56.420 56.420 57.791 -1.371 RESID 36 (M): H 8.440 8.440 7.623 0.817 RESID 37 (R): N 119.000 119.000 118.798 0.202 RESID 37 (R): HA 4.801 4.801 4.091 0.710 RESID 37 (R): C 178.500 178.500 179.370 -0.870 RESID 37 (R): CA 56.420 56.420 59.404 -2.983 RESID 37 (R): H 8.474 8.474 8.433 0.041 RESID 38 (S): N 118.800 118.800 116.288 2.512 RESID 38 (S): HA 4.380 4.380 4.208 0.172 RESID 38 (S): C 172.200 172.200 175.736 -3.536 RESID 38 (S): CA 58.930 58.930 61.158 -2.228 RESID 38 (S): CB 60.200 60.200 62.715 -2.515 RESID 38 (S): H 7.899 7.899 7.927 -0.028 RESID 39 (L): N 120.600 120.600 119.942 0.658 RESID 39 (L): HA 4.495 4.495 4.535 -0.040 RESID 39 (L): C 174.800 174.800 176.329 -1.529 RESID 39 (L): CA 51.930 51.930 54.028 -2.098 RESID 39 (L): H 7.364 7.364 7.508 -0.144 RESID 40 (G): N 106.800 106.800 107.922 -1.122 RESID 40 (G): C 171.700 171.700 173.832 -2.132 RESID 40 (G): CA 42.970 42.970 45.242 -2.272 RESID 40 (G): H 7.862 7.862 7.829 0.033 RESID 41 (Q): N 118.400 118.400 121.132 -2.732 RESID 41 (Q): HA 4.480 4.480 3.785 0.695 RESID 41 (Q): C 171.400 171.400 174.309 -2.909 RESID 41 (Q): CA 51.890 51.890 56.749 -4.859 RESID 41 (Q): CB 28.080 28.080 27.743 0.337 RESID 41 (Q): H 7.788 7.788 8.317 -0.529 RESID 42 (N): N 116.300 116.300 121.019 -4.719 RESID 42 (N): HA 5.193 5.193 5.299 -0.106 RESID 42 (N): CA 48.620 48.620 49.659 -1.039 RESID 42 (N): H 8.665 8.665 7.995 0.670 RESID 43 (P): HA 4.735 4.735 4.042 0.693 RESID 43 (P): C 175.100 175.100 178.374 -3.274 RESID 43 (P): CA 59.780 59.780 65.666 -5.886 RESID 43 (P): CB 29.390 29.390 31.588 -2.198 RESID 44 (T): N 112.900 112.900 112.887 0.013 RESID 44 (T): HA 4.707 4.707 3.921 0.786 RESID 44 (T): C 172.600 172.600 176.553 -3.953 RESID 44 (T): CA 57.830 57.830 66.227 -8.396 RESID 44 (T): CB 68.490 68.490 68.598 -0.108 RESID 44 (T): H 8.702 8.702 7.789 0.913 RESID 45 (E): N 120.800 120.800 119.999 0.801 RESID 45 (E): HA 3.975 3.975 4.274 -0.299 RESID 45 (E): C 176.300 176.300 178.144 -1.844 RESID 45 (E): CA 57.460 57.460 58.070 -0.610 RESID 45 (E): CB 26.420 26.420 29.631 -3.211 RESID 45 (E): H 8.789 8.789 8.256 0.533 RESID 46 (A): N 120.700 120.700 124.062 -3.362 RESID 46 (A): HA 4.089 4.089 3.984 0.105 RESID 46 (A): C 177.700 177.700 179.538 -1.838 RESID 46 (A): CA 52.410 52.410 55.523 -3.113 RESID 46 (A): CB 15.650 15.650 17.957 -2.307 RESID 46 (A): H 8.241 8.241 8.397 -0.156 RESID 47 (E): N 118.900 118.900 117.716 1.184 RESID 47 (E): HA 4.002 4.002 4.150 -0.148 RESID 47 (E): C 177.500 177.500 179.181 -1.681 RESID 47 (E): CA 56.410 56.410 58.898 -2.489 RESID 47 (E): CB 27.060 27.060 29.724 -2.664 RESID 47 (E): H 7.682 7.682 7.709 -0.027 RESID 48 (L): N 120.600 120.600 119.257 1.343 RESID 48 (L): HA 4.061 4.061 4.132 -0.071 RESID 48 (L): C 175.900 175.900 178.639 -2.739 RESID 48 (L): CA 55.270 55.270 56.509 -1.239 RESID 48 (L): CB 39.740 39.740 41.401 -1.661 RESID 48 (L): H 8.169 8.169 7.400 0.769 RESID 49 (Q): N 118.200 118.200 120.137 -1.937 RESID 49 (Q): HA 3.827 3.827 3.911 -0.084 RESID 49 (Q): C 175.900 175.900 177.848 -1.948 RESID 49 (Q): CA 55.970 55.970 59.302 -3.332 RESID 49 (Q): CB 25.520 25.520 27.847 -2.327 RESID 49 (Q): H 8.179 8.179 8.335 -0.156 RESID 50 (D): N 119.900 119.900 119.316 0.584 RESID 50 (D): HA 4.383 4.383 4.432 -0.049 RESID 50 (D): C 175.900 175.900 178.169 -2.269 RESID 50 (D): CA 54.950 54.950 56.672 -1.722 RESID 50 (D): CB 37.790 37.790 40.691 -2.901 RESID 50 (D): H 8.037 8.037 7.726 0.311 RESID 51 (M): N 119.300 119.300 120.682 -1.382 RESID 51 (M): HA 4.028 4.028 4.109 -0.081 RESID 51 (M): C 176.200 176.200 178.308 -2.108 RESID 51 (M): CA 56.710 56.710 59.020 -2.310 RESID 51 (M): CB 30.570 30.570 32.698 -2.128 RESID 51 (M): H 7.855 7.855 7.320 0.535 RESID 52 (I): N 118.200 118.200 119.520 -1.320 RESID 52 (I): HA 3.489 3.489 3.497 -0.008 RESID 52 (I): C 175.100 175.100 177.864 -2.764 RESID 52 (I): CA 62.220 62.220 65.689 -3.469 RESID 52 (I): CB 39.330 39.330 37.635 1.695 RESID 52 (I): H 7.701 7.701 8.657 -0.956 RESID 53 (N): N 117.700 117.700 117.647 0.053 RESID 53 (N): HA 4.361 4.361 4.389 -0.028 RESID 53 (N): C 174.800 174.800 177.754 -2.954 RESID 53 (N): CA 53.290 53.290 56.108 -2.818 RESID 53 (N): CB 35.440 35.440 37.763 -2.323 RESID 53 (N): H 8.529 8.529 7.815 0.714 RESID 54 (E): N 116.400 116.400 120.394 -3.994 RESID 54 (E): HA 4.021 4.021 4.003 0.018 RESID 54 (E): C 175.000 175.000 177.959 -2.959 RESID 54 (E): CA 56.240 56.240 59.356 -3.116 RESID 54 (E): CB 27.830 27.830 29.718 -1.887 RESID 54 (E): H 7.573 7.573 7.865 -0.292 RESID 55 (V): N 108.400 108.400 116.405 -8.005 RESID 55 (V): HA 4.446 4.446 3.946 0.500 RESID 55 (V): C 173.100 173.100 177.887 -4.787 RESID 55 (V): CA 58.090 58.090 64.923 -6.833 RESID 55 (V): H 7.204 7.204 7.618 -0.414 RESID 56 (D): N 126.900 126.900 120.671 6.229 RESID 56 (D): HA 4.638 4.638 4.535 0.103 RESID 56 (D): CA 51.050 51.050 55.096 -4.046 RESID 56 (D): CB 37.480 37.480 40.821 -3.341 RESID 56 (D): H 7.649 7.649 8.539 -0.889 RESID 57 (A): N 131.900 131.900 121.196 10.704 RESID 57 (A): HA 4.182 4.182 4.189 -0.007 RESID 57 (A): C 176.000 176.000 178.052 -2.052 RESID 57 (A): CA 51.690 51.690 53.482 -1.792 RESID 57 (A): CB 16.900 16.900 18.248 -1.348 RESID 57 (A): H 8.458 8.458 8.030 0.428 RESID 58 (D): N 113.800 113.800 118.273 -4.473 RESID 58 (D): HA 4.611 4.611 4.382 0.229 RESID 58 (D): C 175.200 175.200 177.060 -1.860 RESID 58 (D): CA 50.040 50.040 55.776 -5.736 RESID 58 (D): CB 37.200 37.200 40.590 -3.390 RESID 58 (D): H 8.125 8.125 7.612 0.513 RESID 59 (G): N 108.400 108.400 106.318 2.082 RESID 59 (G): C 172.500 172.500 173.319 -0.819 RESID 59 (G): CA 44.660 44.660 45.243 -0.583 RESID 59 (G): H 7.550 7.550 7.814 -0.264 RESID 60 (N): N 120.600 120.600 117.352 3.248 RESID 60 (N): HA 4.487 4.487 4.765 -0.278 RESID 60 (N): C 174.800 174.800 174.864 -0.064 RESID 60 (N): CA 51.180 51.180 52.467 -1.287 RESID 60 (N): CB 37.840 37.840 39.493 -1.653 RESID 60 (N): H 8.356 8.356 8.208 0.148 RESID 61 (G): N 113.300 113.300 107.489 5.811 RESID 61 (G): C 171.100 171.100 173.912 -2.812 RESID 61 (G): CA 42.830 42.830 45.788 -2.958 RESID 61 (G): H 10.610 10.610 8.747 1.863 RESID 62 (T): N 112.900 112.900 111.827 1.073 RESID 62 (T): HA 4.756 4.756 4.884 -0.128 RESID 62 (T): C 170.500 170.500 173.254 -2.754 RESID 62 (T): CA 57.050 57.050 59.693 -2.643 RESID 62 (T): CB 69.100 69.100 72.259 -3.159 RESID 62 (T): H 8.111 8.111 7.801 0.310 RESID 63 (I): N 123.900 123.900 123.317 0.583 RESID 63 (I): HA 5.152 5.152 4.283 0.869 RESID 63 (I): C 172.900 172.900 174.634 -1.734 RESID 63 (I): CA 57.360 57.360 60.256 -2.896 RESID 63 (I): CB 36.860 36.860 41.571 -4.710 RESID 63 (I): H 8.905 8.905 8.652 0.253 RESID 64 (D): N 128.200 128.200 126.194 2.006 RESID 64 (D): HA 5.342 5.342 4.732 0.610 RESID 64 (D): C 173.700 173.700 177.182 -3.482 RESID 64 (D): CA 49.470 49.470 53.649 -4.179 RESID 64 (D): CB 39.650 39.650 41.509 -1.859 RESID 64 (D): H 8.778 8.778 8.439 0.339 RESID 65 (F): N 118.700 118.700 120.388 -1.688 RESID 65 (F): CA 61.020 61.020 63.328 -2.308 RESID 65 (F): H 8.903 8.903 9.035 -0.132 RESID 66 (P): C 177.400 177.400 178.852 -1.452 RESID 66 (P): CA 63.960 63.960 66.359 -2.398 RESID 66 (P): CB 28.060 28.060 31.438 -3.378 RESID 67 (E): N 117.600 117.600 117.689 -0.089 RESID 67 (E): C 176.100 176.100 178.837 -2.737 RESID 67 (E): CA 56.070 56.070 59.201 -3.131 RESID 67 (E): CB 26.750 26.750 29.279 -2.529 RESID 67 (E): H 7.894 7.894 8.759 -0.865 RESID 68 (F): N 123.500 123.500 122.482 1.018 RESID 68 (F): C 174.400 174.400 176.897 -2.497 RESID 68 (F): CA 58.610 58.610 61.776 -3.166 RESID 68 (F): CB 37.520 37.520 39.044 -1.524 RESID 68 (F): H 8.826 8.826 7.926 0.900 RESID 69 (L): N 119.000 119.000 118.518 0.482 RESID 69 (L): HA 3.334 3.334 3.787 -0.453 RESID 69 (L): C 176.600 176.600 179.136 -2.536 RESID 69 (L): CA 55.350 55.350 58.123 -2.772 RESID 69 (L): CB 38.180 38.180 41.617 -3.437 RESID 69 (L): H 8.321 8.321 8.482 -0.161 RESID 70 (T): N 115.500 115.500 115.693 -0.193 RESID 70 (T): HA 4.317 4.317 3.908 0.409 RESID 70 (T): C 173.400 173.400 176.380 -2.980 RESID 70 (T): CA 63.720 63.720 66.838 -3.118 RESID 70 (T): CB 65.630 65.630 68.547 -2.917 RESID 70 (T): H 7.476 7.476 7.731 -0.255 RESID 71 (M): N 121.700 121.700 121.281 0.419 RESID 71 (M): HA 3.758 3.758 4.027 -0.269 RESID 71 (M): C 175.600 175.600 177.768 -2.168 RESID 71 (M): CA 56.370 56.370 59.240 -2.870 RESID 71 (M): CB 30.590 30.590 32.648 -2.058 RESID 71 (M): H 7.774 7.774 8.585 -0.811 RESID 72 (M): N 116.900 116.900 117.581 -0.681 RESID 72 (M): HA 3.993 3.993 4.014 -0.021 RESID 72 (M): C 175.900 175.900 178.426 -2.526 RESID 72 (M): CA 53.200 53.200 57.468 -4.268 RESID 72 (M): CB 28.520 28.520 31.012 -2.493 RESID 72 (M): H 8.082 8.082 8.098 -0.016 RESID 73 (A): N 122.300 122.300 122.872 -0.572 RESID 73 (A): HA 4.074 4.074 3.966 0.108 RESID 73 (A): C 177.200 177.200 179.396 -2.196 RESID 73 (A): CA 51.970 51.970 55.053 -3.083 RESID 73 (A): CB 15.740 15.740 18.390 -2.650 RESID 73 (A): H 8.149 8.149 8.338 -0.189 RESID 74 (R): N 116.600 116.600 117.043 -0.443 RESID 74 (R): C 175.200 175.200 178.967 -3.767 RESID 74 (R): CA 55.560 55.560 58.536 -2.977 RESID 74 (R): CB 27.650 27.650 30.345 -2.695 RESID 74 (R): H 7.564 7.564 7.696 -0.132 RESID 75 (K): N 118.800 118.800 117.771 1.029 RESID 75 (K): HA 4.195 4.195 4.179 0.016 RESID 75 (K): C 175.100 175.100 177.263 -2.163 RESID 75 (K): CA 54.730 54.730 57.850 -3.120 RESID 75 (K): H 7.668 7.668 8.084 -0.416 RESID 76 (M): N 118.300 118.300 119.028 -0.728 RESID 76 (M): HA 4.331 4.331 4.582 -0.251 RESID 76 (M): C 173.900 173.900 174.965 -1.065 RESID 76 (M): CA 54.010 54.010 53.266 0.744 RESID 76 (M): H 7.861 7.861 8.209 -0.348 RESID 77 (K): N 120.200 120.200 123.604 -3.404 RESID 77 (K): HA 4.298 4.298 4.327 -0.029 RESID 77 (K): C 173.800 173.800 176.752 -2.952 RESID 77 (K): CA 54.070 54.070 55.813 -1.743 RESID 77 (K): CB 30.370 30.370 33.633 -3.263 RESID 77 (K): H 7.797 7.797 8.386 -0.589 RESID 78 (D): N 121.400 121.400 123.046 -1.646 RESID 78 (D): HA 4.673 4.673 4.377 0.296 RESID 78 (D): C 173.900 173.900 177.510 -3.610 RESID 78 (D): CA 51.900 51.900 55.422 -3.522 RESID 78 (D): CB 38.510 38.510 41.353 -2.844 RESID 78 (D): H 8.191 8.191 8.560 -0.369 RESID 79 (T): N 114.600 114.600 109.706 4.894 RESID 79 (T): HA 4.263 4.263 4.145 0.118 RESID 79 (T): C 171.900 171.900 175.451 -3.551 RESID 79 (T): CA 59.510 59.510 64.557 -5.047 RESID 79 (T): CB 67.090 67.090 68.765 -1.675 RESID 79 (T): H 8.063 8.063 8.345 -0.282 RESID 80 (D): N 123.100 123.100 121.908 1.192 RESID 80 (D): HA 4.712 4.712 4.539 0.173 RESID 80 (D): C 173.900 173.900 177.919 -4.019 RESID 80 (D): CA 51.900 51.900 56.117 -4.217 RESID 80 (D): CB 38.670 38.670 39.585 -0.915 RESID 80 (D): H 8.423 8.423 8.650 -0.227 RESID 81 (S): N 116.900 116.900 115.986 0.914 RESID 81 (S): HA 4.498 4.498 4.179 0.319 RESID 81 (S): C 172.700 172.700 175.931 -3.231 RESID 81 (S): CA 56.360 56.360 61.124 -4.764 RESID 81 (S): CB 61.310 61.310 62.803 -1.493 RESID 81 (S): H 8.357 8.357 7.653 0.704 RESID 82 (E): N 122.800 122.800 122.557 0.243 RESID 82 (E): HA 4.128 4.128 3.840 0.288 RESID 82 (E): C 175.300 175.300 178.553 -3.253 RESID 82 (E): CA 56.270 56.270 59.794 -3.524 RESID 82 (E): CB 26.750 26.750 29.521 -2.771 RESID 82 (E): H 8.532 8.532 7.760 0.772 RESID 83 (E): N 119.400 119.400 116.745 2.655 RESID 83 (E): HA 4.034 4.034 4.120 -0.086 RESID 83 (E): C 176.000 176.000 179.136 -3.136 RESID 83 (E): CA 57.070 57.070 58.841 -1.771 RESID 83 (E): H 8.365 8.365 7.651 0.714 RESID 84 (E): N 118.700 118.700 119.404 -0.704 RESID 84 (E): HA 4.147 4.147 4.132 0.015 RESID 84 (E): C 177.000 177.000 179.386 -2.386 RESID 84 (E): CA 56.670 56.670 58.521 -1.851 RESID 84 (E): CB 26.800 26.800 29.529 -2.729 RESID 84 (E): H 8.073 8.073 7.604 0.469 RESID 85 (I): N 122.200 122.200 119.115 3.085 RESID 85 (I): HA 3.994 3.994 3.694 0.300 RESID 85 (I): C 175.300 175.300 177.446 -2.146 RESID 85 (I): CA 62.130 62.130 64.609 -2.478 RESID 85 (I): CB 34.500 34.500 37.706 -3.206 RESID 85 (I): H 8.043 8.043 8.958 -0.915 RESID 86 (R): N 121.700 121.700 119.841 1.859 RESID 86 (R): C 176.700 176.700 178.225 -1.525 RESID 86 (R): CA 57.360 57.360 59.873 -2.513 RESID 86 (R): CB 27.050 27.050 29.806 -2.756 RESID 86 (R): H 8.415 8.415 7.702 0.713 RESID 87 (E): N 118.600 118.600 118.577 0.023 RESID 87 (E): HA 4.109 4.109 4.134 -0.025 RESID 87 (E): C 175.900 175.900 178.196 -2.296 RESID 87 (E): CA 56.430 56.430 58.960 -2.530 RESID 87 (E): CB 26.550 26.550 29.306 -2.756 RESID 87 (E): H 8.056 8.056 7.732 0.324 RESID 88 (A): N 122.000 122.000 120.829 1.171 RESID 88 (A): HA 4.218 4.218 4.162 0.056 RESID 88 (A): C 176.600 176.600 179.156 -2.556 RESID 88 (A): CA 52.450 52.450 54.409 -1.959 RESID 88 (A): CB 15.300 15.300 18.028 -2.728 RESID 88 (A): H 7.934 7.934 7.519 0.415 RESID 89 (F): N 118.900 118.900 120.333 -1.433 RESID 89 (F): HA 3.151 3.151 4.201 -1.050 RESID 89 (F): C 173.800 173.800 176.898 -3.098 RESID 89 (F): CA 59.500 59.500 61.194 -1.694 RESID 89 (F): CB 36.370 36.370 39.059 -2.689 RESID 89 (F): H 8.537 8.537 7.804 0.733 RESID 90 (R): N 115.600 115.600 118.922 -3.322 RESID 90 (R): HA 3.864 3.864 3.684 0.180 RESID 90 (R): C 175.500 175.500 178.034 -2.534 RESID 90 (R): CA 56.110 56.110 59.250 -3.140 RESID 90 (R): CB 27.650 27.650 29.968 -2.318 RESID 90 (R): H 7.656 7.656 7.875 -0.219 RESID 91 (V): N 118.300 118.300 118.394 -0.094 RESID 91 (V): HA 3.487 3.487 3.665 -0.178 RESID 91 (V): C 174.700 174.700 177.947 -3.247 RESID 91 (V): CA 63.010 63.010 66.147 -3.137 RESID 91 (V): H 7.496 7.496 7.316 0.180 RESID 92 (F): N 116.300 116.300 118.359 -2.059 RESID 92 (F): C 174.300 174.300 176.136 -1.836 RESID 92 (F): CA 57.410 57.410 60.249 -2.839 RESID 92 (F): CB 37.620 37.620 39.651 -2.030 RESID 92 (F): H 7.460 7.460 8.314 -0.854 RESID 93 (D): N 116.900 116.900 117.497 -0.597 RESID 93 (D): HA 4.504 4.504 4.651 -0.147 RESID 93 (D): C 174.900 174.900 175.957 -1.057 RESID 93 (D): CA 49.540 49.540 52.496 -2.957 RESID 93 (D): H 7.821 7.821 8.200 -0.379 RESID 94 (K): N 125.900 125.900 124.666 1.234 RESID 94 (K): HA 3.888 3.888 3.969 -0.081 RESID 94 (K): C 175.700 175.700 177.760 -2.060 RESID 94 (K): CA 56.410 56.410 58.559 -2.149 RESID 94 (K): CB 30.170 30.170 32.597 -2.427 RESID 94 (K): H 7.689 7.689 8.309 -0.620 RESID 95 (D): N 114.000 114.000 114.640 -0.640 RESID 95 (D): HA 4.554 4.554 4.444 0.110 RESID 95 (D): C 175.100 175.100 177.904 -2.804 RESID 95 (D): CA 50.320 50.320 54.855 -4.535 RESID 95 (D): CB 36.990 36.990 41.028 -4.038 RESID 95 (D): H 8.179 8.179 7.856 0.323 RESID 96 (G): N 109.300 109.300 108.725 0.575 RESID 96 (G): C 172.500 172.500 175.615 -3.115 RESID 96 (G): CA 44.500 44.500 46.883 -2.384 RESID 96 (G): H 7.765 7.765 8.120 -0.355 RESID 97 (N): N 119.600 119.600 123.479 -3.879 RESID 97 (N): HA 4.644 4.644 4.642 0.002 RESID 97 (N): C 173.400 173.400 175.603 -2.203 RESID 97 (N): CA 50.070 50.070 53.713 -3.643 RESID 97 (N): CB 35.520 35.520 39.060 -3.540 RESID 97 (N): H 8.302 8.302 8.282 0.020 RESID 98 (G): N 113.000 113.000 106.183 6.817 RESID 98 (G): C 169.800 169.800 172.331 -2.531 RESID 98 (G): CA 42.510 42.510 44.283 -1.773 RESID 98 (G): H 10.620 10.620 7.606 3.014 RESID 99 (Y): N 115.900 115.900 117.733 -1.833 RESID 99 (Y): HA 5.036 5.036 4.731 0.305 RESID 99 (Y): C 171.900 171.900 175.885 -3.985 RESID 99 (Y): CA 53.390 53.390 56.855 -3.465 RESID 99 (Y): CB 40.530 40.530 41.088 -0.558 RESID 99 (Y): H 7.597 7.597 7.877 -0.280 RESID 100 (I): N 127.400 127.400 124.135 3.265 RESID 100 (I): HA 4.779 4.779 4.336 0.443 RESID 100 (I): C 172.900 172.900 176.216 -3.316 RESID 100 (I): CA 57.660 57.660 61.188 -3.528 RESID 100 (I): CB 35.950 35.950 38.976 -3.026 RESID 100 (I): H 10.120 10.120 8.370 1.750 RESID 101 (S): N 123.800 123.800 123.470 0.330 RESID 101 (S): C 172.600 172.600 175.461 -2.861 RESID 101 (S): CA 53.180 53.180 57.057 -3.877 RESID 101 (S): CB 63.970 63.970 65.361 -1.391 RESID 101 (S): H 8.944 8.944 8.520 0.424 RESID 102 (A): N 122.900 122.900 123.484 -0.584 RESID 102 (A): HA 3.914 3.914 4.083 -0.169 RESID 102 (A): C 176.700 176.700 179.000 -2.300 RESID 102 (A): CA 53.300 53.300 55.276 -1.976 RESID 102 (A): CB 15.450 15.450 18.434 -2.984 RESID 102 (A): H 9.178 9.178 8.969 0.209 RESID 103 (A): N 118.400 118.400 121.560 -3.160 RESID 103 (A): C 178.700 178.700 180.000 -1.300 RESID 103 (A): CA 52.550 52.550 55.133 -2.583 RESID 103 (A): CB 15.880 15.880 18.153 -2.273 RESID 103 (A): H 8.205 8.205 7.776 0.429 RESID 104 (E): N 119.700 119.700 118.628 1.072 RESID 104 (E): C 176.600 176.600 179.062 -2.462 RESID 104 (E): CA 56.640 56.640 58.981 -2.341 RESID 104 (E): CB 26.640 26.640 29.629 -2.989 RESID 104 (E): H 7.835 7.835 7.608 0.227 RESID 105 (L): N 121.000 121.000 121.051 -0.051 RESID 105 (L): HA 4.099 4.099 4.068 0.031 RESID 105 (L): C 175.800 175.800 178.224 -2.424 RESID 105 (L): CA 55.660 55.660 57.755 -2.095 RESID 105 (L): CB 34.560 34.560 42.007 -7.447 RESID 105 (L): H 8.571 8.571 8.190 0.381 RESID 106 (R): N 117.500 117.500 119.032 -1.532 RESID 106 (R): C 176.000 176.000 178.082 -2.082 RESID 106 (R): CA 57.230 57.230 60.091 -2.861 RESID 106 (R): H 8.522 8.522 8.465 0.057 RESID 107 (H): N 119.000 119.000 117.835 1.165 RESID 107 (H): HA 4.286 4.286 4.311 -0.025 RESID 107 (H): C 174.900 174.900 177.486 -2.586 RESID 107 (H): CA 57.090 57.090 59.940 -2.850 RESID 107 (H): H 7.889 7.889 7.796 0.093 RESID 108 (V): N 118.900 118.900 119.516 -0.616 RESID 108 (V): HA 3.485 3.485 3.669 -0.184 RESID 108 (V): C 175.400 175.400 178.065 -2.665 RESID 108 (V): CA 63.520 63.520 66.006 -2.486 RESID 108 (V): CB 29.200 29.200 31.489 -2.289 RESID 108 (V): H 7.958 7.958 7.369 0.589 RESID 109 (M): N 116.400 116.400 117.997 -1.597 RESID 109 (M): HA 4.331 4.331 4.175 0.156 RESID 109 (M): C 176.000 176.000 178.824 -2.824 RESID 109 (M): CA 54.910 54.910 57.893 -2.983 RESID 109 (M): CB 28.750 28.750 31.208 -2.458 RESID 109 (M): H 8.247 8.247 8.114 0.133 RESID 110 (T): N 114.900 114.900 115.183 -0.283 RESID 110 (T): HA 4.152 4.152 3.936 0.216 RESID 110 (T): C 175.000 175.000 176.294 -1.294 RESID 110 (T): CA 63.270 63.270 66.356 -3.086 RESID 110 (T): CB 66.230 66.230 68.097 -1.867 RESID 110 (T): H 8.125 8.125 8.236 -0.111 RESID 111 (N): N 122.200 122.200 119.193 3.007 RESID 111 (N): HA 4.437 4.437 4.394 0.043 RESID 111 (N): C 173.700 173.700 177.498 -3.798 RESID 111 (N): CA 53.070 53.070 55.555 -2.485 RESID 111 (N): CB 35.820 35.820 38.230 -2.410 RESID 111 (N): H 7.867 7.867 7.463 0.404 RESID 112 (L): N 119.100 119.100 119.017 0.083 RESID 112 (L): HA 4.333 4.333 4.120 0.213 RESID 112 (L): C 174.700 174.700 176.820 -2.120 RESID 112 (L): CA 52.760 52.760 56.304 -3.544 RESID 112 (L): CB 39.450 39.450 42.650 -3.200 RESID 112 (L): H 7.850 7.850 7.274 0.576 RESID 113 (G): N 106.800 106.800 104.317 2.483 RESID 113 (G): C 171.700 171.700 172.414 -0.714 RESID 113 (G): CA 42.790 42.790 44.932 -2.143 RESID 113 (G): H 7.830 7.830 7.346 0.484 RESID 114 (E): N 120.600 120.600 120.494 0.106 RESID 114 (E): HA 4.400 4.400 4.650 -0.250 RESID 114 (E): C 172.800 172.800 176.967 -4.167 RESID 114 (E): CA 52.670 52.670 56.043 -3.373 RESID 114 (E): CB 27.960 27.960 30.311 -2.350 RESID 114 (E): H 7.914 7.914 8.688 -0.774 RESID 115 (K): N 124.000 124.000 119.753 4.247 RESID 115 (K): HA 4.357 4.357 4.088 0.269 RESID 115 (K): C 173.000 173.000 176.192 -3.192 RESID 115 (K): CA 53.020 53.020 58.418 -5.398 RESID 115 (K): CB 29.410 29.410 32.710 -3.300 RESID 115 (K): H 8.505 8.505 8.505 0.000 RESID 116 (L): N 125.000 125.000 116.677 8.323 RESID 116 (L): HA 4.759 4.759 4.490 0.269 RESID 116 (L): C 175.300 175.300 176.962 -1.662 RESID 116 (L): CA 51.420 51.420 52.955 -1.535 RESID 116 (L): CB 42.110 42.110 43.835 -1.725 RESID 116 (L): H 8.076 8.076 7.528 0.548 RESID 117 (T): N 114.500 114.500 111.204 3.296 RESID 117 (T): HA 4.453 4.453 4.197 0.256 RESID 117 (T): C 172.800 172.800 174.435 -1.635 RESID 117 (T): CA 57.970 57.970 62.349 -4.379 RESID 117 (T): CB 68.610 68.610 69.673 -1.063 RESID 117 (T): H 9.116 9.116 8.380 0.736 RESID 118 (D): N 121.000 121.000 119.284 1.716 RESID 118 (D): HA 4.196 4.196 4.608 -0.412 RESID 118 (D): C 175.900 175.900 177.657 -1.757 RESID 118 (D): CA 55.360 55.360 56.563 -1.203 RESID 118 (D): CB 37.110 37.110 41.014 -3.904 RESID 118 (D): H 8.847 8.847 8.626 0.221 RESID 119 (E): N 119.100 119.100 119.475 -0.375 RESID 119 (E): HA 4.070 4.070 4.451 -0.381 RESID 119 (E): C 176.500 176.500 177.532 -1.032 RESID 119 (E): CA 57.280 57.280 58.640 -1.360 RESID 119 (E): CB 26.430 26.430 29.604 -3.174 RESID 119 (E): H 8.626 8.626 8.444 0.182 RESID 120 (E): N 120.500 120.500 118.429 2.071 RESID 120 (E): HA 3.990 3.990 4.059 -0.069 RESID 120 (E): C 177.400 177.400 178.702 -1.302 RESID 120 (E): CA 56.590 56.590 59.330 -2.740 RESID 120 (E): CB 27.790 27.790 28.091 -0.301 RESID 120 (E): H 7.724 7.724 8.830 -1.106 RESID 121 (V): N 121.100 121.100 115.386 5.714 RESID 121 (V): HA 3.587 3.587 3.749 -0.162 RESID 121 (V): C 174.600 174.600 177.745 -3.145 RESID 121 (V): CA 64.310 64.310 65.522 -1.212 RESID 121 (V): CB 28.380 28.380 31.236 -2.856 RESID 121 (V): H 8.062 8.062 7.927 0.135 RESID 122 (D): N 119.600 119.600 121.834 -2.234 RESID 122 (D): HA 4.309 4.309 4.311 -0.002 RESID 122 (D): C 176.500 176.500 178.905 -2.405 RESID 122 (D): CA 55.000 55.000 57.390 -2.390 RESID 122 (D): CB 37.900 37.900 40.013 -2.113 RESID 122 (D): H 8.007 8.007 7.686 0.321 RESID 123 (E): N 119.300 119.300 118.968 0.332 RESID 123 (E): HA 3.998 3.998 4.082 -0.084 RESID 123 (E): C 175.400 175.400 178.807 -3.407 RESID 123 (E): CA 56.660 56.660 58.504 -1.844 RESID 123 (E): CB 26.790 26.790 29.378 -2.588 RESID 123 (E): H 7.967 7.967 8.038 -0.071 RESID 124 (M): N 119.600 119.600 121.103 -1.503 RESID 124 (M): HA 4.033 4.033 4.748 -0.715 RESID 124 (M): C 176.500 176.500 178.627 -2.127 RESID 124 (M): CA 56.970 56.970 58.269 -1.299 RESID 124 (M): CB 30.470 30.470 32.486 -2.016 RESID 124 (M): H 7.789 7.789 8.244 -0.455 RESID 125 (I): N 118.500 118.500 116.790 1.710 RESID 125 (I): HA 3.499 3.499 3.725 -0.226 RESID 125 (I): C 174.600 174.600 177.951 -3.351 RESID 125 (I): CA 61.190 61.190 64.006 -2.816 RESID 125 (I): CB 33.510 33.510 37.605 -4.095 RESID 125 (I): H 7.940 7.940 8.055 -0.115 RESID 126 (R): N 118.300 118.300 119.564 -1.264 RESID 126 (R): HA 4.008 4.008 4.109 -0.101 RESID 126 (R): C 176.800 176.800 178.351 -1.551 RESID 126 (R): CA 57.100 57.100 59.058 -1.958 RESID 126 (R): CB 27.570 27.570 30.467 -2.897 RESID 126 (R): H 8.168 8.168 7.478 0.690 RESID 127 (E): N 116.300 116.300 119.358 -3.058 RESID 127 (E): HA 3.983 3.983 4.082 -0.099 RESID 127 (E): C 174.700 174.700 177.581 -2.881 RESID 127 (E): CA 55.880 55.880 58.777 -2.897 RESID 127 (E): CB 26.940 26.940 29.488 -2.547 RESID 127 (E): H 7.918 7.918 8.375 -0.457 RESID 128 (A): N 119.100 119.100 119.386 -0.286 RESID 128 (A): HA 4.418 4.418 4.059 0.359 RESID 128 (A): CA 49.510 49.510 53.795 -4.285 RESID 128 (A): CB 18.740 18.740 18.861 -0.121 RESID 128 (A): H 7.354 7.354 7.517 -0.163 RESID 129 (D): N 117.400 117.400 117.609 -0.209 RESID 129 (D): HA 4.502 4.502 4.658 -0.156 RESID 129 (D): C 173.400 173.400 176.787 -3.387 RESID 129 (D): CA 51.410 51.410 53.010 -1.600 RESID 129 (D): CB 37.700 37.700 41.693 -3.993 RESID 129 (D): H 7.871 7.871 7.615 0.256 RESID 130 (I): N 128.000 128.000 120.773 7.227 RESID 130 (I): HA 3.917 3.917 4.087 -0.170 RESID 130 (I): C 175.300 175.300 176.276 -0.976 RESID 130 (I): CA 60.710 60.710 62.025 -1.315 RESID 130 (I): CB 35.810 35.810 37.560 -1.750 RESID 130 (I): H 8.384 8.384 8.471 -0.087 RESID 131 (D): N 116.800 116.800 122.647 -5.847 RESID 131 (D): HA 4.550 4.550 4.512 0.038 RESID 131 (D): C 175.600 175.600 177.615 -2.015 RESID 131 (D): CA 51.220 51.220 56.106 -4.886 RESID 131 (D): CB 37.230 37.230 41.056 -3.826 RESID 131 (D): H 8.281 8.281 9.176 -0.895 RESID 132 (G): N 108.500 108.500 106.944 1.556 RESID 132 (G): C 172.600 172.600 175.026 -2.426 RESID 132 (G): CA 44.850 44.850 46.169 -1.319 RESID 132 (G): H 7.575 7.575 8.934 -1.359 RESID 133 (D): N 120.800 120.800 119.022 1.778 RESID 133 (D): HA 4.464 4.464 4.559 -0.095 RESID 133 (D): C 174.900 174.900 177.130 -2.230 RESID 133 (D): CA 50.990 50.990 53.496 -2.506 RESID 133 (D): CB 37.590 37.590 40.815 -3.225 RESID 133 (D): H 8.326 8.326 7.975 0.351 RESID 134 (G): N 112.900 112.900 109.986 2.914 RESID 134 (G): C 170.200 170.200 173.406 -3.206 RESID 134 (G): CA 43.050 43.050 45.555 -2.505 RESID 134 (G): H 10.310 10.310 7.843 2.467 RESID 135 (Q): N 115.400 115.400 121.195 -5.795 RESID 135 (Q): HA 4.860 4.860 4.707 0.152 RESID 135 (Q): C 172.100 172.100 173.539 -1.439 RESID 135 (Q): CA 50.530 50.530 54.361 -3.831 RESID 135 (Q): CB 30.020 30.020 32.621 -2.601 RESID 135 (Q): H 7.937 7.937 8.178 -0.241 RESID 136 (V): N 125.500 125.500 121.901 3.599 RESID 136 (V): HA 5.190 5.190 4.677 0.513 RESID 136 (V): C 173.200 173.200 174.702 -1.502 RESID 136 (V): CA 59.100 59.100 60.780 -1.680 RESID 136 (V): CB 30.920 30.920 34.739 -3.819 RESID 136 (V): H 9.112 9.112 8.479 0.633 RESID 137 (N): N 129.000 129.000 123.171 5.829 RESID 137 (N): HA 5.232 5.232 5.304 -0.072 RESID 137 (N): C 172.200 172.200 175.503 -3.303 RESID 137 (N): CA 48.460 48.460 51.712 -3.252 RESID 137 (N): CB 35.690 35.690 41.863 -6.173 RESID 137 (N): H 9.509 9.509 8.488 1.021 RESID 138 (Y): N 118.400 118.400 123.761 -5.361 RESID 138 (Y): HA 3.424 3.424 4.316 -0.892 RESID 138 (Y): C 173.500 173.500 176.893 -3.393 RESID 138 (Y): CA 60.030 60.030 62.711 -2.681 RESID 138 (Y): H 8.420 8.420 9.269 -0.849 RESID 139 (E): N 118.400 118.400 116.747 1.653 RESID 139 (E): HA 3.641 3.641 3.857 -0.216 RESID 139 (E): C 177.900 177.900 178.826 -0.926 RESID 139 (E): CA 57.740 57.740 60.060 -2.320 RESID 139 (E): CB 26.390 26.390 28.671 -2.281 RESID 139 (E): H 8.066 8.066 8.988 -0.922 RESID 140 (E): N 119.900 119.900 119.958 -0.058 RESID 140 (E): C 176.700 176.700 178.577 -1.877 RESID 140 (E): CA 55.900 55.900 58.607 -2.707 RESID 140 (E): CB 27.200 27.200 29.617 -2.417 RESID 140 (E): H 8.728 8.728 8.041 0.687 RESID 141 (F): N 124.600 124.600 120.351 4.249 RESID 141 (F): HA 3.984 3.984 4.079 -0.095 RESID 141 (F): C 174.200 174.200 177.528 -3.328 RESID 141 (F): CA 58.960 58.960 62.455 -3.495 RESID 141 (F): CB 37.270 37.270 38.536 -1.266 RESID 141 (F): H 8.920 8.920 7.640 1.280 RESID 142 (V): N 119.300 119.300 118.224 1.076 RESID 142 (V): HA 3.121 3.121 3.379 -0.258 RESID 142 (V): C 176.900 176.900 177.672 -0.772 RESID 142 (V): CA 64.430 64.430 66.919 -2.489 RESID 142 (V): H 8.536 8.536 7.386 1.150 RESID 143 (Q): N 118.200 118.200 117.501 0.699 RESID 143 (Q): HA 3.851 3.851 4.015 -0.164 RESID 143 (Q): C 175.300 175.300 178.259 -2.959 RESID 143 (Q): CA 56.260 56.260 58.242 -1.982 RESID 143 (Q): H 7.404 7.404 7.347 0.057 RESID 144 (M): N 119.400 119.400 118.460 0.940 RESID 144 (M): HA 4.107 4.107 4.138 -0.031 RESID 144 (M): C 175.400 175.400 176.673 -1.273 RESID 144 (M): CA 55.500 55.500 58.232 -2.732 RESID 144 (M): CB 30.460 30.460 33.551 -3.091 RESID 144 (M): H 7.878 7.878 7.852 0.026 RESID 145 (M): N 115.000 115.000 117.784 -2.784 RESID 145 (M): HA 4.281 4.281 4.474 -0.193 RESID 145 (M): C 174.900 174.900 174.860 0.040 RESID 145 (M): CA 52.740 52.740 56.151 -3.412 RESID 145 (M): H 7.852 7.852 8.129 -0.277 RESID 146 (T): N 111.100 111.100 118.616 -7.516 RESID 146 (T): HA 4.306 4.306 4.418 -0.112 RESID 146 (T): C 171.600 171.600 173.507 -1.907 RESID 146 (T): CA 59.830 59.830 62.414 -2.584 RESID 146 (T): CB 67.510 67.510 68.856 -1.346 RESID 146 (T): H 7.571 7.571 8.426 -0.855 RESID 147 (A): N 126.300 126.300 128.456 -2.156 RESID 147 (A): HA 4.300 4.300 3.967 0.333 RESID 147 (A): C 174.000 174.000 177.448 -3.448 RESID 147 (A): CA 50.190 50.190 54.105 -3.915 RESID 147 (A): CB 16.480 16.480 19.141 -2.661 RESID 147 (A): H 7.723 7.723 7.963 -0.240 N HA C CA CB H RESID 3 (Q): ----- 0.195 -3.088 -3.329 -2.301 -0.268 RESID 4 (L): 2.472 0.189 -0.484 -2.800 -1.984 0.090 RESID 5 (T): -4.134 0.121 -2.062 -2.565 -3.018 1.079 RESID 6 (E): -1.705 -0.014 -1.131 -1.751 -2.827 -0.045 RESID 7 (E): 1.439 0.057 -2.400 -1.818 -2.818 -0.031 RESID 8 (Q): 2.207 -0.331 -3.208 -2.522 -2.009 0.144 RESID 9 (I): -1.119 -0.219 -2.640 -1.254 -2.838 0.871 RESID 10 (A): -0.077 ----- -0.709 -2.260 -2.419 -0.470 RESID 11 (E): -0.143 0.254 -1.178 -2.422 -2.736 0.212 RESID 12 (F): 1.950 0.851 -1.857 -4.861 -3.412 0.161 RESID 13 (K): 3.859 -0.069 -3.054 -1.990 -3.027 1.500 RESID 14 (E): 1.372 -0.071 -1.893 -2.104 -2.887 -0.758 RESID 15 (A): 1.250 -0.015 -2.455 -1.554 -2.632 -0.356 RESID 16 (F): -0.209 -0.850 -2.247 -1.741 -2.108 1.052 RESID 17 (S): -2.045 -0.068 -3.710 -2.150 -2.743 -0.037 RESID 18 (L): -2.592 -0.065 -2.984 -3.391 -2.952 0.078 RESID 19 (F): -0.802 ----- -4.161 -3.859 -0.223 -0.916 RESID 20 (D): -1.037 -0.096 -3.735 -5.187 -4.652 0.169 RESID 21 (K): 5.119 0.059 -2.081 -3.187 -2.193 -0.083 RESID 22 (D): -3.043 0.215 -2.110 -5.481 -3.939 0.361 RESID 23 (G): 0.815 ----- -0.813 0.286 ----- -0.102 RESID 24 (D): -0.824 0.097 -1.748 -5.018 -6.061 -0.374 RESID 25 (G): 6.905 ----- -2.329 -2.127 ----- 2.876 RESID 26 (T): -7.396 0.895 -2.374 -4.740 -2.874 -0.087 RESID 27 (I): 2.406 0.380 -1.736 -2.131 -2.068 1.633 RESID 28 (T): 0.238 -0.080 -2.295 -2.847 -1.830 0.436 RESID 29 (T): 0.513 0.160 -2.264 -2.253 -3.393 0.261 RESID 30 (K): -0.586 0.238 -1.196 -2.642 -2.312 0.011 RESID 31 (E): 2.910 0.462 -2.690 -1.922 -2.314 0.375 RESID 32 (L): -1.333 -0.124 -2.050 -1.814 -1.821 0.802 RESID 33 (G): 1.310 ----- -3.579 -1.888 ----- -0.070 RESID 34 (T): -1.367 -0.007 -1.946 -2.128 -2.139 0.589 RESID 35 (V): -0.295 -0.450 -1.107 -2.606 -2.933 -1.003 RESID 36 (M): 0.290 -0.018 -1.761 -1.371 ----- 0.817 RESID 37 (R): 0.202 0.710 -0.870 -2.983 ----- 0.041 RESID 38 (S): 2.512 0.172 -3.536 -2.228 -2.515 -0.028 RESID 39 (L): 0.658 -0.040 -1.529 -2.098 ----- -0.144 RESID 40 (G): -1.122 ----- -2.132 -2.272 ----- 0.033 RESID 41 (Q): -2.732 0.695 -2.909 -4.859 0.337 -0.529 RESID 42 (N): -4.719 -0.106 ----- -1.039 ----- 0.670 RESID 43 (P): ----- 0.693 -3.274 -5.886 -2.198 ----- RESID 44 (T): 0.013 0.786 -3.953 -8.396 -0.108 0.913 RESID 45 (E): 0.801 -0.299 -1.844 -0.610 -3.211 0.533 RESID 46 (A): -3.362 0.105 -1.838 -3.113 -2.307 -0.156 RESID 47 (E): 1.184 -0.148 -1.681 -2.489 -2.664 -0.027 RESID 48 (L): 1.343 -0.071 -2.739 -1.239 -1.661 0.769 RESID 49 (Q): -1.937 -0.084 -1.948 -3.332 -2.327 -0.156 RESID 50 (D): 0.584 -0.049 -2.269 -1.722 -2.901 0.311 RESID 51 (M): -1.382 -0.081 -2.108 -2.310 -2.128 0.535 RESID 52 (I): -1.320 -0.008 -2.764 -3.469 1.695 -0.956 RESID 53 (N): 0.053 -0.028 -2.954 -2.818 -2.323 0.714 RESID 54 (E): -3.994 0.018 -2.959 -3.116 -1.887 -0.292 RESID 55 (V): -8.005 0.500 -4.787 -6.833 ----- -0.414 RESID 56 (D): 6.229 0.103 ----- -4.046 -3.341 -0.889 RESID 57 (A): 10.704 -0.007 -2.052 -1.792 -1.348 0.428 RESID 58 (D): -4.473 0.229 -1.860 -5.736 -3.390 0.513 RESID 59 (G): 2.082 ----- -0.819 -0.583 ----- -0.264 RESID 60 (N): 3.248 -0.278 -0.064 -1.287 -1.653 0.148 RESID 61 (G): 5.811 ----- -2.812 -2.958 ----- 1.863 RESID 62 (T): 1.073 -0.128 -2.754 -2.643 -3.159 0.310 RESID 63 (I): 0.583 0.869 -1.734 -2.896 -4.710 0.253 RESID 64 (D): 2.006 0.610 -3.482 -4.179 -1.859 0.339 RESID 65 (F): -1.688 ----- ----- -2.308 ----- -0.132 RESID 66 (P): ----- ----- -1.452 -2.398 -3.378 ----- RESID 67 (E): -0.089 ----- -2.737 -3.131 -2.529 -0.865 RESID 68 (F): 1.018 ----- -2.497 -3.166 -1.524 0.900 RESID 69 (L): 0.482 -0.453 -2.536 -2.772 -3.437 -0.161 RESID 70 (T): -0.193 0.409 -2.980 -3.118 -2.917 -0.255 RESID 71 (M): 0.419 -0.269 -2.168 -2.870 -2.058 -0.811 RESID 72 (M): -0.681 -0.021 -2.526 -4.268 -2.493 -0.016 RESID 73 (A): -0.572 0.108 -2.196 -3.083 -2.650 -0.189 RESID 74 (R): -0.443 ----- -3.767 -2.977 -2.695 -0.132 RESID 75 (K): 1.029 0.016 -2.163 -3.120 ----- -0.416 RESID 76 (M): -0.728 -0.251 -1.065 0.744 ----- -0.348 RESID 77 (K): -3.404 -0.029 -2.952 -1.743 -3.263 -0.589 RESID 78 (D): -1.646 0.296 -3.610 -3.522 -2.844 -0.369 RESID 79 (T): 4.894 0.118 -3.551 -5.047 -1.675 -0.282 RESID 80 (D): 1.192 0.173 -4.019 -4.217 -0.915 -0.227 RESID 81 (S): 0.914 0.319 -3.231 -4.764 -1.493 0.704 RESID 82 (E): 0.243 0.288 -3.253 -3.524 -2.771 0.772 RESID 83 (E): 2.655 -0.086 -3.136 -1.771 ----- 0.714 RESID 84 (E): -0.704 0.015 -2.386 -1.851 -2.729 0.469 RESID 85 (I): 3.085 0.300 -2.146 -2.478 -3.206 -0.915 RESID 86 (R): 1.859 ----- -1.525 -2.513 -2.756 0.713 RESID 87 (E): 0.023 -0.025 -2.296 -2.530 -2.756 0.324 RESID 88 (A): 1.171 0.056 -2.556 -1.959 -2.728 0.415 RESID 89 (F): -1.433 -1.050 -3.098 -1.694 -2.689 0.733 RESID 90 (R): -3.322 0.180 -2.534 -3.140 -2.318 -0.219 RESID 91 (V): -0.094 -0.178 -3.247 -3.137 ----- 0.180 RESID 92 (F): -2.059 ----- -1.836 -2.839 -2.030 -0.854 RESID 93 (D): -0.597 -0.147 -1.057 -2.957 ----- -0.379 RESID 94 (K): 1.234 -0.081 -2.060 -2.149 -2.427 -0.620 RESID 95 (D): -0.640 0.110 -2.804 -4.535 -4.038 0.323 RESID 96 (G): 0.575 ----- -3.115 -2.384 ----- -0.355 RESID 97 (N): -3.879 0.002 -2.203 -3.643 -3.540 0.020 RESID 98 (G): 6.817 ----- -2.531 -1.773 ----- 3.014 RESID 99 (Y): -1.833 0.305 -3.985 -3.465 -0.558 -0.280 RESID 100 (I): 3.265 0.443 -3.316 -3.528 -3.026 1.750 RESID 101 (S): 0.330 ----- -2.861 -3.877 -1.391 0.424 RESID 102 (A): -0.584 -0.169 -2.300 -1.976 -2.984 0.209 RESID 103 (A): -3.160 ----- -1.300 -2.583 -2.273 0.429 RESID 104 (E): 1.072 ----- -2.462 -2.341 -2.989 0.227 RESID 105 (L): -0.051 0.031 -2.424 -2.095 -7.447 0.381 RESID 106 (R): -1.532 ----- -2.082 -2.861 ----- 0.057 RESID 107 (H): 1.165 -0.025 -2.586 -2.850 ----- 0.093 RESID 108 (V): -0.616 -0.184 -2.665 -2.486 -2.289 0.589 RESID 109 (M): -1.597 0.156 -2.824 -2.983 -2.458 0.133 RESID 110 (T): -0.283 0.216 -1.294 -3.086 -1.867 -0.111 RESID 111 (N): 3.007 0.043 -3.798 -2.485 -2.410 0.404 RESID 112 (L): 0.083 0.213 -2.120 -3.544 -3.200 0.576 RESID 113 (G): 2.483 ----- -0.714 -2.143 ----- 0.484 RESID 114 (E): 0.106 -0.250 -4.167 -3.373 -2.350 -0.774 RESID 115 (K): 4.247 0.269 -3.192 -5.398 -3.300 0.000 RESID 116 (L): 8.323 0.269 -1.662 -1.535 -1.725 0.548 RESID 117 (T): 3.296 0.256 -1.635 -4.379 -1.063 0.736 RESID 118 (D): 1.716 -0.412 -1.757 -1.203 -3.904 0.221 RESID 119 (E): -0.375 -0.381 -1.032 -1.360 -3.174 0.182 RESID 120 (E): 2.071 -0.069 -1.302 -2.740 -0.301 -1.106 RESID 121 (V): 5.714 -0.162 -3.145 -1.212 -2.856 0.135 RESID 122 (D): -2.234 -0.002 -2.405 -2.390 -2.113 0.321 RESID 123 (E): 0.332 -0.084 -3.407 -1.844 -2.588 -0.071 RESID 124 (M): -1.503 -0.715 -2.127 -1.299 -2.016 -0.455 RESID 125 (I): 1.710 -0.226 -3.351 -2.816 -4.095 -0.115 RESID 126 (R): -1.264 -0.101 -1.551 -1.958 -2.897 0.690 RESID 127 (E): -3.058 -0.099 -2.881 -2.897 -2.547 -0.457 RESID 128 (A): -0.286 0.359 ----- -4.285 -0.121 -0.163 RESID 129 (D): -0.209 -0.156 -3.387 -1.600 -3.993 0.256 RESID 130 (I): 7.227 -0.170 -0.976 -1.315 -1.750 -0.087 RESID 131 (D): -5.847 0.038 -2.015 -4.886 -3.826 -0.895 RESID 132 (G): 1.556 ----- -2.426 -1.319 ----- -1.359 RESID 133 (D): 1.778 -0.095 -2.230 -2.506 -3.225 0.351 RESID 134 (G): 2.914 ----- -3.206 -2.505 ----- 2.467 RESID 135 (Q): -5.795 0.152 -1.439 -3.831 -2.601 -0.241 RESID 136 (V): 3.599 0.513 -1.502 -1.680 -3.819 0.633 RESID 137 (N): 5.829 -0.072 -3.303 -3.252 -6.173 1.021 RESID 138 (Y): -5.361 -0.892 -3.393 -2.681 ----- -0.849 RESID 139 (E): 1.653 -0.216 -0.926 -2.320 -2.281 -0.922 RESID 140 (E): -0.058 ----- -1.877 -2.707 -2.417 0.687 RESID 141 (F): 4.249 -0.095 -3.328 -3.495 -1.266 1.280 RESID 142 (V): 1.076 -0.258 -0.772 -2.489 ----- 1.150 RESID 143 (Q): 0.699 -0.164 -2.959 -1.982 ----- 0.057 RESID 144 (M): 0.940 -0.031 -1.273 -2.732 -3.091 0.026 RESID 145 (M): -2.784 -0.193 0.040 -3.412 ----- -0.277 RESID 146 (T): -7.516 -0.112 -1.907 -2.584 -1.346 -0.855 RESID 147 (A): -2.156 0.333 -3.448 -3.915 -2.661 -0.240 DATA CS_STAT_INFO N RMS: 2.972 ppm Count: 143 Average Difference: -0.264 +/- 2.971 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 142 Average Difference: -0.044 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 2.537 ppm Count: 142 Average Difference: 2.367 +/- 0.916 ppm DATA CS_STAT_INFO CA RMS: 3.062 ppm Count: 146 Average Difference: 2.789 +/- 1.268 ppm DATA CS_STAT_INFO CB RMS: 2.810 ppm Count: 118 Average Difference: 2.559 +/- 1.166 ppm DATA CS_STAT_INFO HN RMS: 0.717 ppm Count: 144 Average Difference: -0.151 +/- 0.704 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (D): N 118.400 118.400 120.864 -2.464 RESID 2 (D): HA 4.614 4.614 4.639 -0.025 RESID 2 (D): C 173.000 173.000 177.076 -4.076 RESID 2 (D): CA 52.020 52.020 54.423 -2.403 RESID 2 (D): CB 38.820 38.820 41.561 -2.741 RESID 2 (D): H 8.311 8.311 8.246 0.065 RESID 3 (Q): HA 4.354 4.354 4.214 0.140 RESID 3 (Q): C 173.000 173.000 175.589 -2.589 RESID 3 (Q): CA 52.910 52.910 56.392 -3.482 RESID 3 (Q): CB 27.150 27.150 29.240 -2.090 RESID 3 (Q): H 8.321 8.321 8.562 -0.241 RESID 4 (L): N 123.200 123.200 120.920 2.280 RESID 4 (L): HA 4.650 4.650 4.613 0.037 RESID 4 (L): C 175.100 175.100 175.839 -0.739 RESID 4 (L): CA 51.790 51.790 54.530 -2.740 RESID 4 (L): CB 40.860 40.860 43.034 -2.174 RESID 4 (L): H 8.268 8.268 7.644 0.624 RESID 5 (T): N 113.000 113.000 116.415 -3.415 RESID 5 (T): HA 4.754 4.754 4.587 0.167 RESID 5 (T): C 172.800 172.800 174.942 -2.142 RESID 5 (T): CA 57.880 57.880 60.331 -2.451 RESID 5 (T): CB 68.480 68.480 71.471 -2.991 RESID 5 (T): H 8.682 8.682 8.027 0.655 RESID 6 (E): N 120.500 120.500 122.890 -2.390 RESID 6 (E): HA 3.963 3.963 4.097 -0.134 RESID 6 (E): C 176.800 176.800 178.204 -1.404 RESID 6 (E): CA 57.430 57.430 58.880 -1.450 RESID 6 (E): CB 26.520 26.520 29.673 -3.153 RESID 6 (E): H 8.990 8.990 8.925 0.065 RESID 7 (E): N 119.600 119.600 118.708 0.892 RESID 7 (E): HA 4.069 4.069 3.992 0.077 RESID 7 (E): C 176.500 176.500 179.041 -2.541 RESID 7 (E): CA 57.380 57.380 59.349 -1.970 RESID 7 (E): CB 26.430 26.430 29.283 -2.853 RESID 7 (E): H 8.668 8.668 8.650 0.018 RESID 8 (Q): N 120.100 120.100 117.927 2.173 RESID 8 (Q): HA 3.869 3.869 4.079 -0.210 RESID 8 (Q): C 175.700 175.700 178.961 -3.261 RESID 8 (Q): CA 55.950 55.950 58.477 -2.527 RESID 8 (Q): CB 26.810 26.810 28.827 -2.017 RESID 8 (Q): H 7.721 7.721 7.482 0.239 RESID 9 (I): N 119.600 119.600 120.741 -1.141 RESID 9 (I): HA 3.712 3.712 3.921 -0.209 RESID 9 (I): C 175.100 175.100 177.879 -2.779 RESID 9 (I): CA 63.530 63.530 64.721 -1.191 RESID 9 (I): CB 35.080 35.080 37.926 -2.846 RESID 9 (I): H 8.373 8.373 7.493 0.880 RESID 10 (A): N 121.300 121.300 121.617 -0.317 RESID 10 (A): C 178.400 178.400 179.053 -0.653 RESID 10 (A): CA 52.790 52.790 55.280 -2.490 RESID 10 (A): CB 15.360 15.360 17.831 -2.471 RESID 10 (A): H 7.984 7.984 8.625 -0.641 RESID 11 (E): N 119.500 119.500 119.493 0.007 RESID 11 (E): HA 4.147 4.147 3.857 0.290 RESID 11 (E): C 177.900 177.900 179.060 -1.160 RESID 11 (E): CA 56.670 56.670 59.137 -2.467 RESID 11 (E): CB 26.500 26.500 29.167 -2.667 RESID 11 (E): H 7.779 7.779 7.588 0.191 RESID 12 (F): N 120.200 120.200 117.989 2.211 RESID 12 (F): HA 5.020 5.020 4.296 0.724 RESID 12 (F): C 176.100 176.100 178.074 -1.974 RESID 12 (F): CA 56.610 56.610 61.673 -5.064 RESID 12 (F): CB 35.280 35.280 38.688 -3.408 RESID 12 (F): H 8.562 8.562 8.291 0.271 RESID 13 (K): N 123.500 123.500 120.174 3.326 RESID 13 (K): HA 3.989 3.989 4.069 -0.080 RESID 13 (K): C 176.700 176.700 179.091 -2.391 RESID 13 (K): CA 57.520 57.520 59.954 -2.434 RESID 13 (K): CB 29.310 29.310 32.356 -3.046 RESID 13 (K): H 9.161 9.161 7.610 1.551 RESID 14 (E): N 120.400 120.400 118.565 1.835 RESID 14 (E): HA 4.125 4.125 4.166 -0.041 RESID 14 (E): C 176.800 176.800 179.168 -2.368 RESID 14 (E): CA 56.730 56.730 59.021 -2.291 RESID 14 (E): CB 26.600 26.600 29.473 -2.873 RESID 14 (E): H 7.786 7.786 8.477 -0.691 RESID 15 (A): N 122.600 122.600 122.261 0.339 RESID 15 (A): HA 4.283 4.283 3.970 0.313 RESID 15 (A): C 176.400 176.400 179.541 -3.141 RESID 15 (A): CA 52.590 52.590 54.914 -2.324 RESID 15 (A): CB 15.540 15.540 18.178 -2.639 RESID 15 (A): H 7.981 7.981 8.384 -0.403 RESID 16 (F): N 119.400 119.400 119.317 0.083 RESID 16 (F): HA 3.206 3.206 4.446 -1.240 RESID 16 (F): C 174.600 174.600 177.241 -2.641 RESID 16 (F): CA 59.360 59.360 61.630 -2.270 RESID 16 (F): CB 37.040 37.040 39.474 -2.434 RESID 16 (F): H 8.796 8.796 8.329 0.467 RESID 17 (S): N 112.600 112.600 114.391 -1.791 RESID 17 (S): HA 4.028 4.028 4.197 -0.169 RESID 17 (S): C 172.400 172.400 176.314 -3.914 RESID 17 (S): CA 58.820 58.820 60.776 -1.956 RESID 17 (S): CB 60.680 60.680 63.315 -2.635 RESID 17 (S): H 7.898 7.898 7.888 0.010 RESID 18 (L): N 121.000 121.000 123.736 -2.736 RESID 18 (L): HA 3.995 3.995 3.939 0.056 RESID 18 (L): C 175.300 175.300 177.759 -2.459 RESID 18 (L): CA 54.490 54.490 57.817 -3.327 RESID 18 (L): CB 38.870 38.870 41.467 -2.597 RESID 18 (L): H 7.426 7.426 7.573 -0.147 RESID 19 (F): N 115.200 115.200 115.302 -0.102 RESID 19 (F): C 174.100 174.100 178.080 -3.980 RESID 19 (F): CA 56.640 56.640 61.563 -4.923 RESID 19 (F): CB 38.250 38.250 38.405 -0.155 RESID 19 (F): H 7.309 7.309 7.516 -0.207 RESID 20 (D): N 117.700 117.700 118.663 -0.963 RESID 20 (D): HA 4.540 4.540 4.503 0.037 RESID 20 (D): C 174.500 174.500 178.147 -3.647 RESID 20 (D): CA 49.720 49.720 54.794 -5.074 RESID 20 (D): CB 36.200 36.200 40.813 -4.613 RESID 20 (D): H 7.814 7.814 7.700 0.114 RESID 21 (K): N 124.400 124.400 119.224 5.176 RESID 21 (K): HA 3.954 3.954 3.885 0.069 RESID 21 (K): C 175.500 175.500 177.713 -2.213 RESID 21 (K): CA 55.890 55.890 59.077 -3.187 RESID 21 (K): CB 30.060 30.060 32.224 -2.164 RESID 21 (K): H 7.652 7.652 7.600 0.052 RESID 22 (D): N 113.900 113.900 116.952 -3.052 RESID 22 (D): HA 4.585 4.585 4.377 0.208 RESID 22 (D): C 175.000 175.000 177.095 -2.095 RESID 22 (D): CA 50.130 50.130 55.736 -5.606 RESID 22 (D): CB 36.910 36.910 40.959 -4.049 RESID 22 (D): H 8.056 8.056 7.708 0.348 RESID 23 (G): N 109.200 109.200 108.960 0.240 RESID 23 (G): C 172.300 172.300 173.701 -1.401 RESID 23 (G): CA 44.590 44.590 44.660 -0.070 RESID 23 (G): H 7.660 7.660 7.722 -0.062 RESID 24 (D): N 118.600 118.600 118.199 0.401 RESID 24 (D): HA 4.617 4.617 4.544 0.073 RESID 24 (D): C 174.200 174.200 175.769 -1.569 RESID 24 (D): CA 49.970 49.970 55.302 -5.332 RESID 24 (D): CB 35.090 35.090 41.044 -5.955 RESID 24 (D): H 8.052 8.052 8.401 -0.349 RESID 25 (G): N 113.400 113.400 107.539 5.861 RESID 25 (G): C 170.600 170.600 173.054 -2.454 RESID 25 (G): CA 43.160 43.160 44.971 -1.811 RESID 25 (G): H 10.570 10.570 7.918 2.652 RESID 26 (T): N 109.100 109.100 117.127 -8.027 RESID 26 (T): HA 5.271 5.271 4.377 0.894 RESID 26 (T): C 170.200 170.200 172.548 -2.348 RESID 26 (T): CA 57.170 57.170 61.876 -4.705 RESID 26 (T): CB 69.920 69.920 72.469 -2.549 RESID 26 (T): H 7.661 7.661 8.022 -0.361 RESID 27 (I): N 127.100 127.100 126.308 0.792 RESID 27 (I): HA 4.971 4.971 4.578 0.393 RESID 27 (I): C 173.400 173.400 174.673 -1.273 RESID 27 (I): CA 57.820 57.820 60.040 -2.220 RESID 27 (I): CB 36.720 36.720 39.369 -2.649 RESID 27 (I): H 9.766 9.766 8.107 1.659 RESID 28 (T): N 116.500 116.500 117.281 -0.781 RESID 28 (T): HA 4.802 4.802 5.171 -0.369 RESID 28 (T): C 173.900 173.900 176.017 -2.117 RESID 28 (T): CA 56.980 56.980 59.439 -2.459 RESID 28 (T): CB 69.730 69.730 72.169 -2.439 RESID 28 (T): H 8.458 8.458 8.300 0.158 RESID 29 (T): N 112.900 112.900 112.962 -0.062 RESID 29 (T): HA 4.169 4.169 4.037 0.132 RESID 29 (T): C 174.500 174.500 176.627 -2.127 RESID 29 (T): CA 63.940 63.940 66.427 -2.487 RESID 29 (T): CB 65.170 65.170 68.639 -3.469 RESID 29 (T): H 9.066 9.066 8.527 0.539 RESID 30 (K): N 120.800 120.800 121.671 -0.871 RESID 30 (K): HA 4.111 4.111 3.969 0.142 RESID 30 (K): C 177.200 177.200 179.019 -1.819 RESID 30 (K): CA 56.530 56.530 59.405 -2.875 RESID 30 (K): CB 29.960 29.960 32.247 -2.287 RESID 30 (K): H 7.664 7.664 7.671 -0.007 RESID 31 (E): N 121.400 121.400 119.036 2.364 RESID 31 (E): HA 4.065 4.065 3.992 0.073 RESID 31 (E): C 176.500 176.500 179.155 -2.655 RESID 31 (E): CA 56.580 56.580 58.932 -2.352 RESID 31 (E): CB 27.160 27.160 29.737 -2.577 RESID 31 (E): H 7.635 7.635 7.521 0.114 RESID 32 (L): N 120.600 120.600 121.098 -0.498 RESID 32 (L): HA 4.082 4.082 4.310 -0.228 RESID 32 (L): C 176.300 176.300 178.820 -2.520 RESID 32 (L): CA 55.410 55.410 57.363 -1.953 RESID 32 (L): CB 39.970 39.970 41.927 -1.957 RESID 32 (L): H 8.699 8.699 7.658 1.041 RESID 33 (G): N 105.600 105.600 104.222 1.378 RESID 33 (G): C 172.500 172.500 176.112 -3.612 RESID 33 (G): CA 45.720 45.720 47.530 -1.810 RESID 33 (G): H 8.616 8.616 8.807 -0.191 RESID 34 (T): N 118.000 118.000 119.469 -1.469 RESID 34 (T): HA 3.913 3.913 3.974 -0.061 RESID 34 (T): C 174.500 174.500 176.326 -1.826 RESID 34 (T): CA 64.250 64.250 66.549 -2.299 RESID 34 (T): CB 66.100 66.100 68.590 -2.490 RESID 34 (T): H 7.867 7.867 7.471 0.396 RESID 35 (V): N 122.100 122.100 121.594 0.506 RESID 35 (V): HA 3.458 3.458 3.639 -0.181 RESID 35 (V): C 176.500 176.500 177.002 -0.502 RESID 35 (V): CA 63.630 63.630 66.157 -2.527 RESID 35 (V): CB 28.120 28.120 30.905 -2.785 RESID 35 (V): H 7.613 7.613 8.080 -0.467 RESID 36 (M): N 118.400 118.400 117.756 0.644 RESID 36 (M): HA 4.095 4.095 4.064 0.031 RESID 36 (M): C 176.500 176.500 178.069 -1.569 RESID 36 (M): CA 56.420 56.420 57.478 -1.058 RESID 36 (M): H 8.440 8.440 7.443 0.997 RESID 37 (R): N 119.000 119.000 119.015 -0.015 RESID 37 (R): HA 4.801 4.801 4.005 0.796 RESID 37 (R): C 178.500 178.500 179.423 -0.923 RESID 37 (R): CA 56.420 56.420 59.836 -3.416 RESID 37 (R): H 8.474 8.474 8.175 0.299 RESID 38 (S): N 118.800 118.800 115.605 3.195 RESID 38 (S): HA 4.380 4.380 4.227 0.153 RESID 38 (S): C 172.200 172.200 175.988 -3.788 RESID 38 (S): CA 58.930 58.930 61.088 -2.158 RESID 38 (S): CB 60.200 60.200 62.765 -2.565 RESID 38 (S): H 7.899 7.899 7.737 0.162 RESID 39 (L): N 120.600 120.600 118.765 1.835 RESID 39 (L): HA 4.495 4.495 4.507 -0.012 RESID 39 (L): C 174.800 174.800 177.847 -3.047 RESID 39 (L): CA 51.930 51.930 54.188 -2.258 RESID 39 (L): H 7.364 7.364 7.655 -0.291 RESID 40 (G): N 106.800 106.800 109.161 -2.361 RESID 40 (G): C 171.700 171.700 174.372 -2.672 RESID 40 (G): CA 42.970 42.970 46.560 -3.590 RESID 40 (G): H 7.862 7.862 7.881 -0.019 RESID 41 (Q): N 118.400 118.400 122.397 -3.997 RESID 41 (Q): HA 4.480 4.480 4.439 0.041 RESID 41 (Q): C 171.400 171.400 173.426 -2.026 RESID 41 (Q): CA 51.890 51.890 55.288 -3.398 RESID 41 (Q): CB 28.080 28.080 31.010 -2.930 RESID 41 (Q): H 7.788 7.788 8.585 -0.797 RESID 42 (N): N 116.300 116.300 123.065 -6.765 RESID 42 (N): HA 5.193 5.193 5.378 -0.185 RESID 42 (N): CA 48.620 48.620 49.499 -0.879 RESID 42 (N): H 8.665 8.665 8.259 0.406 RESID 43 (P): HA 4.735 4.735 4.074 0.661 RESID 43 (P): C 175.100 175.100 178.614 -3.514 RESID 43 (P): CA 59.780 59.780 65.766 -5.986 RESID 43 (P): CB 29.390 29.390 31.654 -2.264 RESID 44 (T): N 112.900 112.900 113.081 -0.181 RESID 44 (T): HA 4.707 4.707 3.953 0.754 RESID 44 (T): C 172.600 172.600 176.822 -4.222 RESID 44 (T): CA 57.830 57.830 66.670 -8.840 RESID 44 (T): CB 68.490 68.490 68.350 0.140 RESID 44 (T): H 8.702 8.702 7.899 0.803 RESID 45 (E): N 120.800 120.800 120.237 0.563 RESID 45 (E): HA 3.975 3.975 4.298 -0.323 RESID 45 (E): C 176.300 176.300 178.472 -2.172 RESID 45 (E): CA 57.460 57.460 58.408 -0.948 RESID 45 (E): CB 26.420 26.420 29.529 -3.109 RESID 45 (E): H 8.789 8.789 8.533 0.256 RESID 46 (A): N 120.700 120.700 123.799 -3.099 RESID 46 (A): HA 4.089 4.089 4.044 0.045 RESID 46 (A): C 177.700 177.700 179.776 -2.076 RESID 46 (A): CA 52.410 52.410 55.367 -2.958 RESID 46 (A): CB 15.650 15.650 17.905 -2.255 RESID 46 (A): H 8.241 8.241 8.265 -0.024 RESID 47 (E): N 118.900 118.900 118.071 0.829 RESID 47 (E): HA 4.002 4.002 4.163 -0.161 RESID 47 (E): C 177.500 177.500 179.209 -1.709 RESID 47 (E): CA 56.410 56.410 58.724 -2.314 RESID 47 (E): CB 27.060 27.060 29.684 -2.624 RESID 47 (E): H 7.682 7.682 7.897 -0.215 RESID 48 (L): N 120.600 120.600 120.072 0.528 RESID 48 (L): HA 4.061 4.061 3.976 0.085 RESID 48 (L): C 175.900 175.900 178.804 -2.904 RESID 48 (L): CA 55.270 55.270 57.410 -2.140 RESID 48 (L): CB 39.740 39.740 41.586 -1.846 RESID 48 (L): H 8.169 8.169 7.476 0.693 RESID 49 (Q): N 118.200 118.200 119.498 -1.298 RESID 49 (Q): HA 3.827 3.827 3.837 -0.010 RESID 49 (Q): C 175.900 175.900 177.557 -1.657 RESID 49 (Q): CA 55.970 55.970 59.204 -3.234 RESID 49 (Q): CB 25.520 25.520 27.731 -2.211 RESID 49 (Q): H 8.179 8.179 8.747 -0.568 RESID 50 (D): N 119.900 119.900 119.132 0.768 RESID 50 (D): HA 4.383 4.383 4.404 -0.021 RESID 50 (D): C 175.900 175.900 178.301 -2.401 RESID 50 (D): CA 54.950 54.950 56.707 -1.757 RESID 50 (D): CB 37.790 37.790 40.485 -2.695 RESID 50 (D): H 8.037 8.037 7.797 0.240 RESID 51 (M): N 119.300 119.300 120.374 -1.074 RESID 51 (M): HA 4.028 4.028 4.090 -0.062 RESID 51 (M): C 176.200 176.200 178.277 -2.077 RESID 51 (M): CA 56.710 56.710 59.118 -2.409 RESID 51 (M): CB 30.570 30.570 32.682 -2.112 RESID 51 (M): H 7.855 7.855 7.245 0.610 RESID 52 (I): N 118.200 118.200 119.635 -1.435 RESID 52 (I): HA 3.489 3.489 3.491 -0.002 RESID 52 (I): C 175.100 175.100 177.852 -2.752 RESID 52 (I): CA 62.220 62.220 65.684 -3.464 RESID 52 (I): CB 39.330 39.330 37.655 1.675 RESID 52 (I): H 7.701 7.701 8.798 -1.097 RESID 53 (N): N 117.700 117.700 117.716 -0.016 RESID 53 (N): HA 4.361 4.361 4.395 -0.034 RESID 53 (N): C 174.800 174.800 177.701 -2.901 RESID 53 (N): CA 53.290 53.290 56.047 -2.757 RESID 53 (N): CB 35.440 35.440 37.803 -2.362 RESID 53 (N): H 8.529 8.529 7.974 0.555 RESID 54 (E): N 116.400 116.400 120.524 -4.124 RESID 54 (E): HA 4.021 4.021 4.074 -0.053 RESID 54 (E): C 175.000 175.000 178.768 -3.768 RESID 54 (E): CA 56.240 56.240 59.395 -3.155 RESID 54 (E): CB 27.830 27.830 29.731 -1.901 RESID 54 (E): H 7.573 7.573 7.846 -0.273 RESID 55 (V): N 108.400 108.400 118.408 -10.008 RESID 55 (V): HA 4.446 4.446 3.897 0.549 RESID 55 (V): C 173.100 173.100 177.441 -4.341 RESID 55 (V): CA 58.090 58.090 65.108 -7.018 RESID 55 (V): H 7.204 7.204 7.704 -0.500 RESID 56 (D): N 126.900 126.900 119.496 7.404 RESID 56 (D): HA 4.638 4.638 4.562 0.076 RESID 56 (D): CA 51.050 51.050 54.769 -3.719 RESID 56 (D): CB 37.480 37.480 41.077 -3.597 RESID 56 (D): H 7.649 7.649 8.214 -0.565 RESID 57 (A): N 131.900 131.900 121.314 10.586 RESID 57 (A): HA 4.182 4.182 4.191 -0.009 RESID 57 (A): C 176.000 176.000 177.636 -1.636 RESID 57 (A): CA 51.690 51.690 53.332 -1.642 RESID 57 (A): CB 16.900 16.900 18.105 -1.205 RESID 57 (A): H 8.458 8.458 7.891 0.567 RESID 58 (D): N 113.800 113.800 118.237 -4.437 RESID 58 (D): HA 4.611 4.611 4.424 0.187 RESID 58 (D): C 175.200 175.200 176.919 -1.719 RESID 58 (D): CA 50.040 50.040 55.355 -5.315 RESID 58 (D): CB 37.200 37.200 40.627 -3.427 RESID 58 (D): H 8.125 8.125 7.765 0.360 RESID 59 (G): N 108.400 108.400 106.537 1.863 RESID 59 (G): C 172.500 172.500 173.429 -0.929 RESID 59 (G): CA 44.660 44.660 45.260 -0.600 RESID 59 (G): H 7.550 7.550 7.857 -0.307 RESID 60 (N): N 120.600 120.600 117.347 3.253 RESID 60 (N): HA 4.487 4.487 4.760 -0.273 RESID 60 (N): C 174.800 174.800 174.996 -0.196 RESID 60 (N): CA 51.180 51.180 52.461 -1.281 RESID 60 (N): CB 37.840 37.840 39.479 -1.639 RESID 60 (N): H 8.356 8.356 8.196 0.160 RESID 61 (G): N 113.300 113.300 106.461 6.839 RESID 61 (G): C 171.100 171.100 173.762 -2.662 RESID 61 (G): CA 42.830 42.830 45.877 -3.047 RESID 61 (G): H 10.610 10.610 8.724 1.886 RESID 62 (T): N 112.900 112.900 112.062 0.838 RESID 62 (T): HA 4.756 4.756 5.001 -0.245 RESID 62 (T): C 170.500 170.500 173.447 -2.947 RESID 62 (T): CA 57.050 57.050 59.619 -2.569 RESID 62 (T): CB 69.100 69.100 71.894 -2.794 RESID 62 (T): H 8.111 8.111 7.673 0.438 RESID 63 (I): N 123.900 123.900 123.680 0.220 RESID 63 (I): HA 5.152 5.152 4.306 0.846 RESID 63 (I): C 172.900 172.900 174.810 -1.910 RESID 63 (I): CA 57.360 57.360 60.040 -2.680 RESID 63 (I): CB 36.860 36.860 41.202 -4.342 RESID 63 (I): H 8.905 8.905 9.027 -0.122 RESID 64 (D): N 128.200 128.200 125.820 2.380 RESID 64 (D): HA 5.342 5.342 4.618 0.724 RESID 64 (D): C 173.700 173.700 176.983 -3.283 RESID 64 (D): CA 49.470 49.470 55.003 -5.533 RESID 64 (D): CB 39.650 39.650 41.836 -2.186 RESID 64 (D): H 8.778 8.778 8.785 -0.007 RESID 65 (F): N 118.700 118.700 120.099 -1.399 RESID 65 (F): CA 61.020 61.020 62.368 -1.348 RESID 65 (F): H 8.903 8.903 8.864 0.039 RESID 66 (P): C 177.400 177.400 178.967 -1.567 RESID 66 (P): CA 63.960 63.960 66.300 -2.340 RESID 66 (P): CB 28.060 28.060 31.410 -3.350 RESID 67 (E): N 117.600 117.600 116.978 0.622 RESID 67 (E): C 176.100 176.100 178.712 -2.612 RESID 67 (E): CA 56.070 56.070 59.124 -3.054 RESID 67 (E): CB 26.750 26.750 29.251 -2.501 RESID 67 (E): H 7.894 7.894 8.729 -0.835 RESID 68 (F): N 123.500 123.500 121.698 1.802 RESID 68 (F): C 174.400 174.400 176.902 -2.502 RESID 68 (F): CA 58.610 58.610 61.347 -2.737 RESID 68 (F): CB 37.520 37.520 38.962 -1.442 RESID 68 (F): H 8.826 8.826 7.592 1.234 RESID 69 (L): N 119.000 119.000 118.513 0.487 RESID 69 (L): HA 3.334 3.334 3.877 -0.543 RESID 69 (L): C 176.600 176.600 178.828 -2.228 RESID 69 (L): CA 55.350 55.350 58.262 -2.912 RESID 69 (L): CB 38.180 38.180 41.564 -3.384 RESID 69 (L): H 8.321 8.321 8.161 0.160 RESID 70 (T): N 115.500 115.500 115.198 0.302 RESID 70 (T): HA 4.317 4.317 3.883 0.434 RESID 70 (T): C 173.400 173.400 176.274 -2.874 RESID 70 (T): CA 63.720 63.720 66.874 -3.154 RESID 70 (T): CB 65.630 65.630 68.577 -2.947 RESID 70 (T): H 7.476 7.476 7.464 0.012 RESID 71 (M): N 121.700 121.700 121.389 0.311 RESID 71 (M): HA 3.758 3.758 3.932 -0.174 RESID 71 (M): C 175.600 175.600 177.586 -1.986 RESID 71 (M): CA 56.370 56.370 59.182 -2.812 RESID 71 (M): CB 30.590 30.590 32.528 -1.938 RESID 71 (M): H 7.774 7.774 8.131 -0.357 RESID 72 (M): N 116.900 116.900 117.020 -0.120 RESID 72 (M): HA 3.993 3.993 3.981 0.012 RESID 72 (M): C 175.900 175.900 178.367 -2.467 RESID 72 (M): CA 53.200 53.200 57.268 -4.068 RESID 72 (M): CB 28.520 28.520 30.924 -2.404 RESID 72 (M): H 8.082 8.082 7.913 0.169 RESID 73 (A): N 122.300 122.300 122.771 -0.471 RESID 73 (A): HA 4.074 4.074 3.916 0.158 RESID 73 (A): C 177.200 177.200 179.209 -2.009 RESID 73 (A): CA 51.970 51.970 55.101 -3.131 RESID 73 (A): CB 15.740 15.740 18.339 -2.599 RESID 73 (A): H 8.149 8.149 7.870 0.279 RESID 74 (R): N 116.600 116.600 116.750 -0.150 RESID 74 (R): C 175.200 175.200 178.207 -3.007 RESID 74 (R): CA 55.560 55.560 58.596 -3.035 RESID 74 (R): CB 27.650 27.650 30.341 -2.691 RESID 74 (R): H 7.564 7.564 7.514 0.050 RESID 75 (K): N 118.800 118.800 116.862 1.938 RESID 75 (K): HA 4.195 4.195 4.132 0.063 RESID 75 (K): C 175.100 175.100 177.798 -2.698 RESID 75 (K): CA 54.730 54.730 57.503 -2.773 RESID 75 (K): H 7.668 7.668 7.933 -0.265 RESID 76 (M): N 118.300 118.300 119.289 -0.989 RESID 76 (M): HA 4.331 4.331 4.541 -0.210 RESID 76 (M): C 173.900 173.900 175.196 -1.296 RESID 76 (M): CA 54.010 54.010 53.805 0.205 RESID 76 (M): H 7.861 7.861 8.137 -0.276 RESID 77 (K): N 120.200 120.200 123.935 -3.735 RESID 77 (K): HA 4.298 4.298 4.314 -0.016 RESID 77 (K): C 173.800 173.800 176.543 -2.743 RESID 77 (K): CA 54.070 54.070 55.995 -1.925 RESID 77 (K): CB 30.370 30.370 33.799 -3.429 RESID 77 (K): H 7.797 7.797 8.390 -0.593 RESID 78 (D): N 121.400 121.400 122.983 -1.583 RESID 78 (D): HA 4.673 4.673 4.411 0.262 RESID 78 (D): C 173.900 173.900 177.441 -3.541 RESID 78 (D): CA 51.900 51.900 55.306 -3.406 RESID 78 (D): CB 38.510 38.510 41.653 -3.143 RESID 78 (D): H 8.191 8.191 8.524 -0.333 RESID 79 (T): N 114.600 114.600 111.137 3.463 RESID 79 (T): HA 4.263 4.263 4.045 0.218 RESID 79 (T): C 171.900 171.900 175.801 -3.901 RESID 79 (T): CA 59.510 59.510 64.964 -5.454 RESID 79 (T): CB 67.090 67.090 68.813 -1.723 RESID 79 (T): H 8.063 8.063 8.404 -0.341 RESID 80 (D): N 123.100 123.100 120.887 2.213 RESID 80 (D): HA 4.712 4.712 4.491 0.221 RESID 80 (D): C 173.900 173.900 178.073 -4.173 RESID 80 (D): CA 51.900 51.900 56.221 -4.322 RESID 80 (D): CB 38.670 38.670 39.450 -0.780 RESID 80 (D): H 8.423 8.423 8.642 -0.219 RESID 81 (S): N 116.900 116.900 116.372 0.528 RESID 81 (S): HA 4.498 4.498 4.110 0.388 RESID 81 (S): C 172.700 172.700 176.012 -3.312 RESID 81 (S): CA 56.360 56.360 61.433 -5.073 RESID 81 (S): CB 61.310 61.310 62.758 -1.448 RESID 81 (S): H 8.357 8.357 7.815 0.542 RESID 82 (E): N 122.800 122.800 122.386 0.414 RESID 82 (E): HA 4.128 4.128 3.821 0.307 RESID 82 (E): C 175.300 175.300 178.710 -3.410 RESID 82 (E): CA 56.270 56.270 59.665 -3.395 RESID 82 (E): CB 26.750 26.750 29.507 -2.757 RESID 82 (E): H 8.532 8.532 7.795 0.737 RESID 83 (E): N 119.400 119.400 117.306 2.094 RESID 83 (E): HA 4.034 4.034 4.140 -0.106 RESID 83 (E): C 176.000 176.000 179.449 -3.449 RESID 83 (E): CA 57.070 57.070 59.051 -1.981 RESID 83 (E): H 8.365 8.365 7.888 0.477 RESID 84 (E): N 118.700 118.700 120.257 -1.557 RESID 84 (E): HA 4.147 4.147 4.158 -0.011 RESID 84 (E): C 177.000 177.000 179.234 -2.234 RESID 84 (E): CA 56.670 56.670 58.676 -2.006 RESID 84 (E): CB 26.800 26.800 29.094 -2.294 RESID 84 (E): H 8.073 8.073 7.576 0.497 RESID 85 (I): N 122.200 122.200 119.749 2.451 RESID 85 (I): HA 3.994 3.994 3.646 0.348 RESID 85 (I): C 175.300 175.300 177.217 -1.917 RESID 85 (I): CA 62.130 62.130 64.591 -2.461 RESID 85 (I): CB 34.500 34.500 37.513 -3.013 RESID 85 (I): H 8.043 8.043 9.020 -0.977 RESID 86 (R): N 121.700 121.700 119.997 1.703 RESID 86 (R): C 176.700 176.700 178.347 -1.647 RESID 86 (R): CA 57.360 57.360 60.008 -2.648 RESID 86 (R): CB 27.050 27.050 29.937 -2.887 RESID 86 (R): H 8.415 8.415 7.718 0.697 RESID 87 (E): N 118.600 118.600 118.594 0.006 RESID 87 (E): HA 4.109 4.109 4.184 -0.075 RESID 87 (E): C 175.900 175.900 178.235 -2.335 RESID 87 (E): CA 56.430 56.430 58.888 -2.458 RESID 87 (E): CB 26.550 26.550 29.347 -2.797 RESID 87 (E): H 8.056 8.056 7.765 0.291 RESID 88 (A): N 122.000 122.000 122.193 -0.193 RESID 88 (A): HA 4.218 4.218 4.089 0.129 RESID 88 (A): C 176.600 176.600 179.604 -3.004 RESID 88 (A): CA 52.450 52.450 54.718 -2.268 RESID 88 (A): CB 15.300 15.300 17.833 -2.533 RESID 88 (A): H 7.934 7.934 7.393 0.541 RESID 89 (F): N 118.900 118.900 120.532 -1.632 RESID 89 (F): HA 3.151 3.151 4.206 -1.055 RESID 89 (F): C 173.800 173.800 177.508 -3.708 RESID 89 (F): CA 59.500 59.500 61.706 -2.206 RESID 89 (F): CB 36.370 36.370 38.969 -2.599 RESID 89 (F): H 8.537 8.537 8.099 0.438 RESID 90 (R): N 115.600 115.600 118.992 -3.392 RESID 90 (R): HA 3.864 3.864 3.844 0.020 RESID 90 (R): C 175.500 175.500 178.202 -2.702 RESID 90 (R): CA 56.110 56.110 59.125 -3.015 RESID 90 (R): CB 27.650 27.650 30.126 -2.476 RESID 90 (R): H 7.656 7.656 7.806 -0.150 RESID 91 (V): N 118.300 118.300 118.484 -0.184 RESID 91 (V): HA 3.487 3.487 3.693 -0.206 RESID 91 (V): C 174.700 174.700 177.850 -3.150 RESID 91 (V): CA 63.010 63.010 66.084 -3.074 RESID 91 (V): H 7.496 7.496 7.561 -0.065 RESID 92 (F): N 116.300 116.300 118.392 -2.092 RESID 92 (F): C 174.300 174.300 175.856 -1.556 RESID 92 (F): CA 57.410 57.410 60.325 -2.915 RESID 92 (F): CB 37.620 37.620 39.679 -2.059 RESID 92 (F): H 7.460 7.460 8.257 -0.797 RESID 93 (D): N 116.900 116.900 117.161 -0.261 RESID 93 (D): HA 4.504 4.504 4.690 -0.186 RESID 93 (D): C 174.900 174.900 175.745 -0.845 RESID 93 (D): CA 49.540 49.540 52.683 -3.143 RESID 93 (D): H 7.821 7.821 7.928 -0.107 RESID 94 (K): N 125.900 125.900 124.847 1.053 RESID 94 (K): HA 3.888 3.888 4.107 -0.219 RESID 94 (K): C 175.700 175.700 177.563 -1.863 RESID 94 (K): CA 56.410 56.410 58.457 -2.047 RESID 94 (K): CB 30.170 30.170 32.590 -2.421 RESID 94 (K): H 7.689 7.689 8.505 -0.816 RESID 95 (D): N 114.000 114.000 117.095 -3.095 RESID 95 (D): HA 4.554 4.554 4.391 0.163 RESID 95 (D): C 175.100 175.100 177.875 -2.775 RESID 95 (D): CA 50.320 50.320 55.542 -5.222 RESID 95 (D): CB 36.990 36.990 40.668 -3.678 RESID 95 (D): H 8.179 8.179 7.985 0.194 RESID 96 (G): N 109.300 109.300 110.346 -1.046 RESID 96 (G): C 172.500 172.500 175.543 -3.043 RESID 96 (G): CA 44.500 44.500 46.665 -2.165 RESID 96 (G): H 7.765 7.765 8.597 -0.832 RESID 97 (N): N 119.600 119.600 122.803 -3.203 RESID 97 (N): HA 4.644 4.644 4.559 0.085 RESID 97 (N): C 173.400 173.400 175.670 -2.270 RESID 97 (N): CA 50.070 50.070 54.104 -4.034 RESID 97 (N): CB 35.520 35.520 38.799 -3.279 RESID 97 (N): H 8.302 8.302 8.596 -0.294 RESID 98 (G): N 113.000 113.000 106.120 6.880 RESID 98 (G): C 169.800 169.800 172.348 -2.548 RESID 98 (G): CA 42.510 42.510 44.173 -1.663 RESID 98 (G): H 10.620 10.620 7.335 3.285 RESID 99 (Y): N 115.900 115.900 118.020 -2.120 RESID 99 (Y): HA 5.036 5.036 4.721 0.315 RESID 99 (Y): C 171.900 171.900 175.897 -3.997 RESID 99 (Y): CA 53.390 53.390 56.965 -3.575 RESID 99 (Y): CB 40.530 40.530 40.913 -0.383 RESID 99 (Y): H 7.597 7.597 7.902 -0.305 RESID 100 (I): N 127.400 127.400 124.943 2.457 RESID 100 (I): HA 4.779 4.779 4.274 0.505 RESID 100 (I): C 172.900 172.900 176.233 -3.333 RESID 100 (I): CA 57.660 57.660 61.437 -3.777 RESID 100 (I): CB 35.950 35.950 38.891 -2.941 RESID 100 (I): H 10.120 10.120 8.483 1.637 RESID 101 (S): N 123.800 123.800 123.721 0.079 RESID 101 (S): C 172.600 172.600 175.485 -2.885 RESID 101 (S): CA 53.180 53.180 56.791 -3.611 RESID 101 (S): CB 63.970 63.970 64.893 -0.923 RESID 101 (S): H 8.944 8.944 8.367 0.577 RESID 102 (A): N 122.900 122.900 123.871 -0.971 RESID 102 (A): HA 3.914 3.914 4.066 -0.152 RESID 102 (A): C 176.700 176.700 178.993 -2.293 RESID 102 (A): CA 53.300 53.300 55.376 -2.076 RESID 102 (A): CB 15.450 15.450 18.183 -2.733 RESID 102 (A): H 9.178 9.178 8.824 0.354 RESID 103 (A): N 118.400 118.400 121.994 -3.594 RESID 103 (A): C 178.700 178.700 179.858 -1.158 RESID 103 (A): CA 52.550 52.550 54.998 -2.448 RESID 103 (A): CB 15.880 15.880 18.218 -2.338 RESID 103 (A): H 8.205 8.205 7.942 0.263 RESID 104 (E): N 119.700 119.700 118.449 1.251 RESID 104 (E): C 176.600 176.600 178.992 -2.392 RESID 104 (E): CA 56.640 56.640 58.978 -2.338 RESID 104 (E): CB 26.640 26.640 29.618 -2.978 RESID 104 (E): H 7.835 7.835 7.636 0.199 RESID 105 (L): N 121.000 121.000 121.402 -0.402 RESID 105 (L): HA 4.099 4.099 4.064 0.035 RESID 105 (L): C 175.800 175.800 178.077 -2.277 RESID 105 (L): CA 55.660 55.660 57.925 -2.265 RESID 105 (L): CB 34.560 34.560 41.924 -7.364 RESID 105 (L): H 8.571 8.571 8.027 0.544 RESID 106 (R): N 117.500 117.500 118.924 -1.424 RESID 106 (R): C 176.000 176.000 178.237 -2.237 RESID 106 (R): CA 57.230 57.230 60.181 -2.951 RESID 106 (R): H 8.522 8.522 8.087 0.435 RESID 107 (H): N 119.000 119.000 118.224 0.776 RESID 107 (H): HA 4.286 4.286 4.321 -0.035 RESID 107 (H): C 174.900 174.900 177.585 -2.685 RESID 107 (H): CA 57.090 57.090 59.628 -2.538 RESID 107 (H): H 7.889 7.889 7.714 0.175 RESID 108 (V): N 118.900 118.900 119.840 -0.940 RESID 108 (V): HA 3.485 3.485 3.578 -0.093 RESID 108 (V): C 175.400 175.400 178.240 -2.840 RESID 108 (V): CA 63.520 63.520 66.476 -2.956 RESID 108 (V): CB 29.200 29.200 31.440 -2.240 RESID 108 (V): H 7.958 7.958 7.548 0.410 RESID 109 (M): N 116.400 116.400 117.548 -1.148 RESID 109 (M): HA 4.331 4.331 4.202 0.129 RESID 109 (M): C 176.000 176.000 178.832 -2.832 RESID 109 (M): CA 54.910 54.910 57.763 -2.853 RESID 109 (M): CB 28.750 28.750 31.570 -2.820 RESID 109 (M): H 8.247 8.247 8.522 -0.275 RESID 110 (T): N 114.900 114.900 115.619 -0.719 RESID 110 (T): HA 4.152 4.152 3.910 0.242 RESID 110 (T): C 175.000 175.000 176.897 -1.897 RESID 110 (T): CA 63.270 63.270 66.166 -2.896 RESID 110 (T): CB 66.230 66.230 68.391 -2.161 RESID 110 (T): H 8.125 8.125 8.239 -0.114 RESID 111 (N): N 122.200 122.200 119.456 2.744 RESID 111 (N): HA 4.437 4.437 4.371 0.066 RESID 111 (N): C 173.700 173.700 177.113 -3.413 RESID 111 (N): CA 53.070 53.070 55.602 -2.531 RESID 111 (N): CB 35.820 35.820 38.376 -2.556 RESID 111 (N): H 7.867 7.867 7.626 0.241 RESID 112 (L): N 119.100 119.100 119.536 -0.436 RESID 112 (L): HA 4.333 4.333 4.093 0.240 RESID 112 (L): C 174.700 174.700 176.742 -2.042 RESID 112 (L): CA 52.760 52.760 56.339 -3.579 RESID 112 (L): CB 39.450 39.450 42.600 -3.150 RESID 112 (L): H 7.850 7.850 7.430 0.420 RESID 113 (G): N 106.800 106.800 104.438 2.362 RESID 113 (G): C 171.700 171.700 172.488 -0.788 RESID 113 (G): CA 42.790 42.790 44.974 -2.184 RESID 113 (G): H 7.830 7.830 7.322 0.508 RESID 114 (E): N 120.600 120.600 120.367 0.233 RESID 114 (E): HA 4.400 4.400 4.652 -0.252 RESID 114 (E): C 172.800 172.800 177.137 -4.337 RESID 114 (E): CA 52.670 52.670 56.015 -3.345 RESID 114 (E): CB 27.960 27.960 30.302 -2.342 RESID 114 (E): H 7.914 7.914 8.667 -0.753 RESID 115 (K): N 124.000 124.000 120.277 3.723 RESID 115 (K): HA 4.357 4.357 4.107 0.250 RESID 115 (K): C 173.000 173.000 176.166 -3.166 RESID 115 (K): CA 53.020 53.020 58.572 -5.551 RESID 115 (K): CB 29.410 29.410 32.911 -3.501 RESID 115 (K): H 8.505 8.505 8.452 0.053 RESID 116 (L): N 125.000 125.000 115.706 9.294 RESID 116 (L): HA 4.759 4.759 4.775 -0.016 RESID 116 (L): C 175.300 175.300 176.438 -1.138 RESID 116 (L): CA 51.420 51.420 52.436 -1.016 RESID 116 (L): CB 42.110 42.110 44.513 -2.403 RESID 116 (L): H 8.076 8.076 7.580 0.496 RESID 117 (T): N 114.500 114.500 109.853 4.647 RESID 117 (T): HA 4.453 4.453 4.311 0.142 RESID 117 (T): C 172.800 172.800 174.266 -1.466 RESID 117 (T): CA 57.970 57.970 61.520 -3.550 RESID 117 (T): CB 68.610 68.610 70.060 -1.450 RESID 117 (T): H 9.116 9.116 8.212 0.904 RESID 118 (D): N 121.000 121.000 119.146 1.854 RESID 118 (D): HA 4.196 4.196 4.636 -0.440 RESID 118 (D): C 175.900 175.900 177.549 -1.649 RESID 118 (D): CA 55.360 55.360 56.207 -0.847 RESID 118 (D): CB 37.110 37.110 40.880 -3.770 RESID 118 (D): H 8.847 8.847 8.653 0.194 RESID 119 (E): N 119.100 119.100 119.320 -0.220 RESID 119 (E): HA 4.070 4.070 4.407 -0.337 RESID 119 (E): C 176.500 176.500 177.471 -0.971 RESID 119 (E): CA 57.280 57.280 58.576 -1.296 RESID 119 (E): CB 26.430 26.430 29.597 -3.167 RESID 119 (E): H 8.626 8.626 8.410 0.216 RESID 120 (E): N 120.500 120.500 118.648 1.852 RESID 120 (E): HA 3.990 3.990 4.035 -0.045 RESID 120 (E): C 177.400 177.400 178.692 -1.292 RESID 120 (E): CA 56.590 56.590 59.320 -2.730 RESID 120 (E): CB 27.790 27.790 28.024 -0.234 RESID 120 (E): H 7.724 7.724 8.854 -1.130 RESID 121 (V): N 121.100 121.100 114.553 6.547 RESID 121 (V): HA 3.587 3.587 3.768 -0.181 RESID 121 (V): C 174.600 174.600 177.617 -3.017 RESID 121 (V): CA 64.310 64.310 65.535 -1.225 RESID 121 (V): CB 28.380 28.380 31.496 -3.116 RESID 121 (V): H 8.062 8.062 7.840 0.222 RESID 122 (D): N 119.600 119.600 121.873 -2.273 RESID 122 (D): HA 4.309 4.309 4.336 -0.027 RESID 122 (D): C 176.500 176.500 178.922 -2.422 RESID 122 (D): CA 55.000 55.000 57.269 -2.269 RESID 122 (D): CB 37.900 37.900 40.118 -2.218 RESID 122 (D): H 8.007 8.007 7.742 0.265 RESID 123 (E): N 119.300 119.300 119.002 0.298 RESID 123 (E): HA 3.998 3.998 4.071 -0.073 RESID 123 (E): C 175.400 175.400 178.746 -3.346 RESID 123 (E): CA 56.660 56.660 58.509 -1.849 RESID 123 (E): CB 26.790 26.790 29.432 -2.642 RESID 123 (E): H 7.967 7.967 8.036 -0.069 RESID 124 (M): N 119.600 119.600 120.280 -0.680 RESID 124 (M): HA 4.033 4.033 4.248 -0.215 RESID 124 (M): C 176.500 176.500 178.338 -1.838 RESID 124 (M): CA 56.970 56.970 58.309 -1.339 RESID 124 (M): CB 30.470 30.470 32.414 -1.944 RESID 124 (M): H 7.789 7.789 8.103 -0.314 RESID 125 (I): N 118.500 118.500 116.569 1.931 RESID 125 (I): HA 3.499 3.499 3.774 -0.275 RESID 125 (I): C 174.600 174.600 177.246 -2.646 RESID 125 (I): CA 61.190 61.190 63.602 -2.412 RESID 125 (I): CB 33.510 33.510 37.516 -4.006 RESID 125 (I): H 7.940 7.940 7.905 0.035 RESID 126 (R): N 118.300 118.300 119.440 -1.140 RESID 126 (R): HA 4.008 4.008 4.067 -0.059 RESID 126 (R): C 176.800 176.800 178.242 -1.442 RESID 126 (R): CA 57.100 57.100 59.370 -2.270 RESID 126 (R): CB 27.570 27.570 30.416 -2.846 RESID 126 (R): H 8.168 8.168 7.251 0.917 RESID 127 (E): N 116.300 116.300 119.664 -3.364 RESID 127 (E): HA 3.983 3.983 4.195 -0.212 RESID 127 (E): C 174.700 174.700 177.526 -2.826 RESID 127 (E): CA 55.880 55.880 58.282 -2.402 RESID 127 (E): CB 26.940 26.940 29.515 -2.575 RESID 127 (E): H 7.918 7.918 8.056 -0.138 RESID 128 (A): N 119.100 119.100 120.073 -0.973 RESID 128 (A): HA 4.418 4.418 4.015 0.403 RESID 128 (A): CA 49.510 49.510 53.771 -4.261 RESID 128 (A): CB 18.740 18.740 18.778 -0.038 RESID 128 (A): H 7.354 7.354 7.634 -0.280 RESID 129 (D): N 117.400 117.400 117.781 -0.381 RESID 129 (D): HA 4.502 4.502 4.643 -0.141 RESID 129 (D): C 173.400 173.400 177.074 -3.674 RESID 129 (D): CA 51.410 51.410 53.097 -1.687 RESID 129 (D): CB 37.700 37.700 41.919 -4.218 RESID 129 (D): H 7.871 7.871 7.593 0.278 RESID 130 (I): N 128.000 128.000 121.980 6.020 RESID 130 (I): HA 3.917 3.917 3.871 0.046 RESID 130 (I): C 175.300 175.300 176.800 -1.500 RESID 130 (I): CA 60.710 60.710 62.754 -2.044 RESID 130 (I): CB 35.810 35.810 37.429 -1.619 RESID 130 (I): H 8.384 8.384 8.472 -0.088 RESID 131 (D): N 116.800 116.800 121.979 -5.179 RESID 131 (D): HA 4.550 4.550 4.449 0.101 RESID 131 (D): C 175.600 175.600 177.597 -1.997 RESID 131 (D): CA 51.220 51.220 56.090 -4.870 RESID 131 (D): CB 37.230 37.230 40.822 -3.592 RESID 131 (D): H 8.281 8.281 7.906 0.375 RESID 132 (G): N 108.500 108.500 106.315 2.185 RESID 132 (G): C 172.600 172.600 174.703 -2.103 RESID 132 (G): CA 44.850 44.850 46.059 -1.209 RESID 132 (G): H 7.575 7.575 8.834 -1.259 RESID 133 (D): N 120.800 120.800 118.888 1.912 RESID 133 (D): HA 4.464 4.464 4.575 -0.111 RESID 133 (D): C 174.900 174.900 177.097 -2.197 RESID 133 (D): CA 50.990 50.990 53.487 -2.497 RESID 133 (D): CB 37.590 37.590 41.121 -3.531 RESID 133 (D): H 8.326 8.326 7.955 0.371 RESID 134 (G): N 112.900 112.900 109.135 3.765 RESID 134 (G): C 170.200 170.200 172.491 -2.291 RESID 134 (G): CA 43.050 43.050 45.292 -2.242 RESID 134 (G): H 10.310 10.310 7.734 2.576 RESID 135 (Q): N 115.400 115.400 120.209 -4.809 RESID 135 (Q): HA 4.860 4.860 5.076 -0.216 RESID 135 (Q): C 172.100 172.100 173.641 -1.541 RESID 135 (Q): CA 50.530 50.530 54.533 -4.003 RESID 135 (Q): CB 30.020 30.020 33.067 -3.047 RESID 135 (Q): H 7.937 7.937 8.081 -0.144 RESID 136 (V): N 125.500 125.500 121.512 3.988 RESID 136 (V): HA 5.190 5.190 4.657 0.533 RESID 136 (V): C 173.200 173.200 174.494 -1.294 RESID 136 (V): CA 59.100 59.100 60.719 -1.619 RESID 136 (V): CB 30.920 30.920 34.939 -4.019 RESID 136 (V): H 9.112 9.112 8.918 0.194 RESID 137 (N): N 129.000 129.000 122.875 6.125 RESID 137 (N): HA 5.232 5.232 5.258 -0.026 RESID 137 (N): C 172.200 172.200 174.898 -2.698 RESID 137 (N): CA 48.460 48.460 51.967 -3.506 RESID 137 (N): CB 35.690 35.690 41.709 -6.019 RESID 137 (N): H 9.509 9.509 8.334 1.175 RESID 138 (Y): N 118.400 118.400 122.893 -4.493 RESID 138 (Y): HA 3.424 3.424 4.388 -0.964 RESID 138 (Y): C 173.500 173.500 177.202 -3.702 RESID 138 (Y): CA 60.030 60.030 63.003 -2.973 RESID 138 (Y): H 8.420 8.420 9.307 -0.887 RESID 139 (E): N 118.400 118.400 117.283 1.117 RESID 139 (E): HA 3.641 3.641 3.928 -0.287 RESID 139 (E): C 177.900 177.900 179.199 -1.299 RESID 139 (E): CA 57.740 57.740 60.413 -2.673 RESID 139 (E): CB 26.390 26.390 28.627 -2.237 RESID 139 (E): H 8.066 8.066 9.113 -1.047 RESID 140 (E): N 119.900 119.900 119.630 0.270 RESID 140 (E): C 176.700 176.700 178.681 -1.981 RESID 140 (E): CA 55.900 55.900 58.803 -2.903 RESID 140 (E): CB 27.200 27.200 29.370 -2.170 RESID 140 (E): H 8.728 8.728 7.482 1.246 RESID 141 (F): N 124.600 124.600 119.672 4.928 RESID 141 (F): HA 3.984 3.984 4.119 -0.135 RESID 141 (F): C 174.200 174.200 177.732 -3.532 RESID 141 (F): CA 58.960 58.960 61.956 -2.997 RESID 141 (F): CB 37.270 37.270 38.500 -1.230 RESID 141 (F): H 8.920 8.920 7.666 1.254 RESID 142 (V): N 119.300 119.300 117.902 1.398 RESID 142 (V): HA 3.121 3.121 3.519 -0.398 RESID 142 (V): C 176.900 176.900 177.384 -0.484 RESID 142 (V): CA 64.430 64.430 66.530 -2.100 RESID 142 (V): H 8.536 8.536 7.494 1.042 RESID 143 (Q): N 118.200 118.200 116.896 1.304 RESID 143 (Q): HA 3.851 3.851 4.112 -0.261 RESID 143 (Q): C 175.300 175.300 178.608 -3.308 RESID 143 (Q): CA 56.260 56.260 57.549 -1.289 RESID 143 (Q): H 7.404 7.404 7.278 0.126 RESID 144 (M): N 119.400 119.400 119.276 0.124 RESID 144 (M): HA 4.107 4.107 4.204 -0.097 RESID 144 (M): C 175.400 175.400 176.739 -1.339 RESID 144 (M): CA 55.500 55.500 58.181 -2.681 RESID 144 (M): CB 30.460 30.460 33.273 -2.813 RESID 144 (M): H 7.878 7.878 7.755 0.123 RESID 145 (M): N 115.000 115.000 117.216 -2.216 RESID 145 (M): HA 4.281 4.281 4.578 -0.297 RESID 145 (M): C 174.900 174.900 175.124 -0.224 RESID 145 (M): CA 52.740 52.740 56.182 -3.442 RESID 145 (M): H 7.852 7.852 7.535 0.317 RESID 146 (T): N 111.100 111.100 118.410 -7.310 RESID 146 (T): HA 4.306 4.306 4.367 -0.061 RESID 146 (T): C 171.600 171.600 173.441 -1.841 RESID 146 (T): CA 59.830 59.830 62.171 -2.341 RESID 146 (T): CB 67.510 67.510 68.138 -0.628 RESID 146 (T): H 7.571 7.571 8.581 -1.010 RESID 147 (A): N 126.300 126.300 125.683 0.617 RESID 147 (A): HA 4.300 4.300 4.083 0.217 RESID 147 (A): C 174.000 174.000 177.477 -3.477 RESID 147 (A): CA 50.190 50.190 54.180 -3.990 RESID 147 (A): CB 16.480 16.480 19.408 -2.928 RESID 147 (A): H 7.723 7.723 8.131 -0.408 N HA C CA CB H RESID 3 (Q): ----- 0.140 -2.589 -3.482 -2.090 -0.241 RESID 4 (L): 2.280 0.037 -0.739 -2.740 -2.174 0.624 RESID 5 (T): -3.415 0.167 -2.142 -2.451 -2.991 0.655 RESID 6 (E): -2.390 -0.134 -1.404 -1.450 -3.153 0.065 RESID 7 (E): 0.892 0.077 -2.541 -1.970 -2.853 0.018 RESID 8 (Q): 2.173 -0.210 -3.261 -2.527 -2.017 0.239 RESID 9 (I): -1.141 -0.209 -2.779 -1.191 -2.846 0.880 RESID 10 (A): -0.317 ----- -0.653 -2.490 -2.471 -0.641 RESID 11 (E): 0.007 0.290 -1.160 -2.467 -2.667 0.191 RESID 12 (F): 2.211 0.724 -1.974 -5.064 -3.408 0.271 RESID 13 (K): 3.326 -0.080 -2.391 -2.434 -3.046 1.551 RESID 14 (E): 1.835 -0.041 -2.368 -2.291 -2.873 -0.691 RESID 15 (A): 0.339 0.313 -3.141 -2.324 -2.639 -0.403 RESID 16 (F): 0.083 -1.240 -2.641 -2.270 -2.434 0.467 RESID 17 (S): -1.791 -0.169 -3.914 -1.956 -2.635 0.010 RESID 18 (L): -2.736 0.056 -2.459 -3.327 -2.597 -0.147 RESID 19 (F): -0.102 ----- -3.980 -4.923 -0.155 -0.207 RESID 20 (D): -0.963 0.037 -3.647 -5.074 -4.613 0.114 RESID 21 (K): 5.176 0.069 -2.213 -3.187 -2.164 0.052 RESID 22 (D): -3.052 0.208 -2.095 -5.606 -4.049 0.348 RESID 23 (G): 0.240 ----- -1.401 -0.070 ----- -0.062 RESID 24 (D): 0.401 0.073 -1.569 -5.332 -5.955 -0.349 RESID 25 (G): 5.861 ----- -2.454 -1.811 ----- 2.652 RESID 26 (T): -8.027 0.894 -2.348 -4.705 -2.549 -0.361 RESID 27 (I): 0.792 0.393 -1.273 -2.220 -2.649 1.659 RESID 28 (T): -0.781 -0.369 -2.117 -2.459 -2.439 0.158 RESID 29 (T): -0.062 0.132 -2.127 -2.487 -3.469 0.539 RESID 30 (K): -0.871 0.142 -1.819 -2.875 -2.287 -0.007 RESID 31 (E): 2.364 0.073 -2.655 -2.352 -2.577 0.114 RESID 32 (L): -0.498 -0.228 -2.520 -1.953 -1.957 1.041 RESID 33 (G): 1.378 ----- -3.612 -1.810 ----- -0.191 RESID 34 (T): -1.469 -0.061 -1.826 -2.299 -2.490 0.396 RESID 35 (V): 0.506 -0.181 -0.502 -2.527 -2.785 -0.467 RESID 36 (M): 0.644 0.031 -1.569 -1.058 ----- 0.997 RESID 37 (R): -0.015 0.796 -0.923 -3.416 ----- 0.299 RESID 38 (S): 3.195 0.153 -3.788 -2.158 -2.565 0.162 RESID 39 (L): 1.835 -0.012 -3.047 -2.258 ----- -0.291 RESID 40 (G): -2.361 ----- -2.672 -3.590 ----- -0.019 RESID 41 (Q): -3.997 0.041 -2.026 -3.398 -2.930 -0.797 RESID 42 (N): -6.765 -0.185 ----- -0.879 ----- 0.406 RESID 43 (P): ----- 0.661 -3.514 -5.986 -2.264 ----- RESID 44 (T): -0.181 0.754 -4.222 -8.840 0.140 0.803 RESID 45 (E): 0.563 -0.323 -2.172 -0.948 -3.109 0.256 RESID 46 (A): -3.099 0.045 -2.076 -2.958 -2.255 -0.024 RESID 47 (E): 0.829 -0.161 -1.709 -2.314 -2.624 -0.215 RESID 48 (L): 0.528 0.085 -2.904 -2.140 -1.846 0.693 RESID 49 (Q): -1.298 -0.010 -1.657 -3.234 -2.211 -0.568 RESID 50 (D): 0.768 -0.021 -2.401 -1.757 -2.695 0.240 RESID 51 (M): -1.074 -0.062 -2.077 -2.409 -2.112 0.610 RESID 52 (I): -1.435 -0.002 -2.752 -3.464 1.675 -1.097 RESID 53 (N): -0.016 -0.034 -2.901 -2.757 -2.362 0.555 RESID 54 (E): -4.124 -0.053 -3.768 -3.155 -1.901 -0.273 RESID 55 (V): -10.008 0.549 -4.341 -7.018 ----- -0.500 RESID 56 (D): 7.404 0.076 ----- -3.719 -3.597 -0.565 RESID 57 (A): 10.586 -0.009 -1.636 -1.642 -1.205 0.567 RESID 58 (D): -4.437 0.187 -1.719 -5.315 -3.427 0.360 RESID 59 (G): 1.863 ----- -0.929 -0.600 ----- -0.307 RESID 60 (N): 3.253 -0.273 -0.196 -1.281 -1.639 0.160 RESID 61 (G): 6.839 ----- -2.662 -3.047 ----- 1.886 RESID 62 (T): 0.838 -0.245 -2.947 -2.569 -2.794 0.438 RESID 63 (I): 0.220 0.846 -1.910 -2.680 -4.342 -0.122 RESID 64 (D): 2.380 0.724 -3.283 -5.533 -2.186 -0.007 RESID 65 (F): -1.399 ----- ----- -1.348 ----- 0.039 RESID 66 (P): ----- ----- -1.567 -2.340 -3.350 ----- RESID 67 (E): 0.622 ----- -2.612 -3.054 -2.501 -0.835 RESID 68 (F): 1.802 ----- -2.502 -2.737 -1.442 1.234 RESID 69 (L): 0.487 -0.543 -2.228 -2.912 -3.384 0.160 RESID 70 (T): 0.302 0.434 -2.874 -3.154 -2.947 0.012 RESID 71 (M): 0.311 -0.174 -1.986 -2.812 -1.938 -0.357 RESID 72 (M): -0.120 0.012 -2.467 -4.068 -2.404 0.169 RESID 73 (A): -0.471 0.158 -2.009 -3.131 -2.599 0.279 RESID 74 (R): -0.150 ----- -3.007 -3.035 -2.691 0.050 RESID 75 (K): 1.938 0.063 -2.698 -2.773 ----- -0.265 RESID 76 (M): -0.989 -0.210 -1.296 0.205 ----- -0.276 RESID 77 (K): -3.735 -0.016 -2.743 -1.925 -3.429 -0.593 RESID 78 (D): -1.583 0.262 -3.541 -3.406 -3.143 -0.333 RESID 79 (T): 3.463 0.218 -3.901 -5.454 -1.723 -0.341 RESID 80 (D): 2.213 0.221 -4.173 -4.322 -0.780 -0.219 RESID 81 (S): 0.528 0.388 -3.312 -5.073 -1.448 0.542 RESID 82 (E): 0.414 0.307 -3.410 -3.395 -2.757 0.737 RESID 83 (E): 2.094 -0.106 -3.449 -1.981 ----- 0.477 RESID 84 (E): -1.557 -0.011 -2.234 -2.006 -2.294 0.497 RESID 85 (I): 2.451 0.348 -1.917 -2.461 -3.013 -0.977 RESID 86 (R): 1.703 ----- -1.647 -2.648 -2.887 0.697 RESID 87 (E): 0.006 -0.075 -2.335 -2.458 -2.797 0.291 RESID 88 (A): -0.193 0.129 -3.004 -2.268 -2.533 0.541 RESID 89 (F): -1.632 -1.055 -3.708 -2.206 -2.599 0.438 RESID 90 (R): -3.392 0.020 -2.702 -3.015 -2.476 -0.150 RESID 91 (V): -0.184 -0.206 -3.150 -3.074 ----- -0.065 RESID 92 (F): -2.092 ----- -1.556 -2.915 -2.059 -0.797 RESID 93 (D): -0.261 -0.186 -0.845 -3.143 ----- -0.107 RESID 94 (K): 1.053 -0.219 -1.863 -2.047 -2.421 -0.816 RESID 95 (D): -3.095 0.163 -2.775 -5.222 -3.678 0.194 RESID 96 (G): -1.046 ----- -3.043 -2.165 ----- -0.832 RESID 97 (N): -3.203 0.085 -2.270 -4.034 -3.279 -0.294 RESID 98 (G): 6.880 ----- -2.548 -1.663 ----- 3.285 RESID 99 (Y): -2.120 0.315 -3.997 -3.575 -0.383 -0.305 RESID 100 (I): 2.457 0.505 -3.333 -3.777 -2.941 1.637 RESID 101 (S): 0.079 ----- -2.885 -3.611 -0.923 0.577 RESID 102 (A): -0.971 -0.152 -2.293 -2.076 -2.733 0.354 RESID 103 (A): -3.594 ----- -1.158 -2.448 -2.338 0.263 RESID 104 (E): 1.251 ----- -2.392 -2.338 -2.978 0.199 RESID 105 (L): -0.402 0.035 -2.277 -2.265 -7.364 0.544 RESID 106 (R): -1.424 ----- -2.237 -2.951 ----- 0.435 RESID 107 (H): 0.776 -0.035 -2.685 -2.538 ----- 0.175 RESID 108 (V): -0.940 -0.093 -2.840 -2.956 -2.240 0.410 RESID 109 (M): -1.148 0.129 -2.832 -2.853 -2.820 -0.275 RESID 110 (T): -0.719 0.242 -1.897 -2.896 -2.161 -0.114 RESID 111 (N): 2.744 0.066 -3.413 -2.531 -2.556 0.241 RESID 112 (L): -0.436 0.240 -2.042 -3.579 -3.150 0.420 RESID 113 (G): 2.362 ----- -0.788 -2.184 ----- 0.508 RESID 114 (E): 0.233 -0.252 -4.337 -3.345 -2.342 -0.753 RESID 115 (K): 3.723 0.250 -3.166 -5.551 -3.501 0.053 RESID 116 (L): 9.294 -0.016 -1.138 -1.016 -2.403 0.496 RESID 117 (T): 4.647 0.142 -1.466 -3.550 -1.450 0.904 RESID 118 (D): 1.854 -0.440 -1.649 -0.847 -3.770 0.194 RESID 119 (E): -0.220 -0.337 -0.971 -1.296 -3.167 0.216 RESID 120 (E): 1.852 -0.045 -1.292 -2.730 -0.234 -1.130 RESID 121 (V): 6.547 -0.181 -3.017 -1.225 -3.116 0.222 RESID 122 (D): -2.273 -0.027 -2.422 -2.269 -2.218 0.265 RESID 123 (E): 0.298 -0.073 -3.346 -1.849 -2.642 -0.069 RESID 124 (M): -0.680 -0.215 -1.838 -1.339 -1.944 -0.314 RESID 125 (I): 1.931 -0.275 -2.646 -2.412 -4.006 0.035 RESID 126 (R): -1.140 -0.059 -1.442 -2.270 -2.846 0.917 RESID 127 (E): -3.364 -0.212 -2.826 -2.402 -2.575 -0.138 RESID 128 (A): -0.973 0.403 ----- -4.261 -0.038 -0.280 RESID 129 (D): -0.381 -0.141 -3.674 -1.687 -4.218 0.278 RESID 130 (I): 6.020 0.046 -1.500 -2.044 -1.619 -0.088 RESID 131 (D): -5.179 0.101 -1.997 -4.870 -3.592 0.375 RESID 132 (G): 2.185 ----- -2.103 -1.209 ----- -1.259 RESID 133 (D): 1.912 -0.111 -2.197 -2.497 -3.531 0.371 RESID 134 (G): 3.765 ----- -2.291 -2.242 ----- 2.576 RESID 135 (Q): -4.809 -0.216 -1.541 -4.003 -3.047 -0.144 RESID 136 (V): 3.988 0.533 -1.294 -1.619 -4.019 0.194 RESID 137 (N): 6.125 -0.026 -2.698 -3.506 -6.019 1.175 RESID 138 (Y): -4.493 -0.964 -3.702 -2.973 ----- -0.887 RESID 139 (E): 1.117 -0.287 -1.299 -2.673 -2.237 -1.047 RESID 140 (E): 0.270 ----- -1.981 -2.903 -2.170 1.246 RESID 141 (F): 4.928 -0.135 -3.532 -2.997 -1.230 1.254 RESID 142 (V): 1.398 -0.398 -0.484 -2.100 ----- 1.042 RESID 143 (Q): 1.304 -0.261 -3.308 -1.289 ----- 0.126 RESID 144 (M): 0.124 -0.097 -1.339 -2.681 -2.813 0.123 RESID 145 (M): -2.216 -0.297 -0.224 -3.442 ----- 0.317 RESID 146 (T): -7.310 -0.061 -1.841 -2.341 -0.628 -1.010 RESID 147 (A): 0.617 0.217 -3.477 -3.990 -2.928 -0.408 DATA CS_STAT_INFO N RMS: 3.062 ppm Count: 143 Average Difference: -0.230 +/- 3.065 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 142 Average Difference: -0.034 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 2.556 ppm Count: 142 Average Difference: 2.385 +/- 0.922 ppm DATA CS_STAT_INFO CA RMS: 3.108 ppm Count: 146 Average Difference: 2.827 +/- 1.297 ppm DATA CS_STAT_INFO CB RMS: 2.825 ppm Count: 118 Average Difference: 2.589 +/- 1.135 ppm DATA CS_STAT_INFO HN RMS: 0.716 ppm Count: 144 Average Difference: -0.169 +/- 0.698 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (D): N 118.400 118.400 121.739 -3.339 RESID 2 (D): HA 4.614 4.614 4.634 -0.020 RESID 2 (D): C 173.000 173.000 176.584 -3.584 RESID 2 (D): CA 52.020 52.020 53.868 -1.848 RESID 2 (D): CB 38.820 38.820 41.724 -2.904 RESID 2 (D): H 8.311 8.311 8.405 -0.094 RESID 3 (Q): HA 4.354 4.354 4.280 0.074 RESID 3 (Q): C 173.000 173.000 175.963 -2.963 RESID 3 (Q): CA 52.910 52.910 55.687 -2.777 RESID 3 (Q): CB 27.150 27.150 29.244 -2.094 RESID 3 (Q): H 8.321 8.321 8.601 -0.280 RESID 4 (L): N 123.200 123.200 121.781 1.419 RESID 4 (L): HA 4.650 4.650 4.452 0.198 RESID 4 (L): C 175.100 175.100 176.429 -1.329 RESID 4 (L): CA 51.790 51.790 54.420 -2.630 RESID 4 (L): CB 40.860 40.860 42.465 -1.605 RESID 4 (L): H 8.268 8.268 8.122 0.146 RESID 5 (T): N 113.000 113.000 116.272 -3.272 RESID 5 (T): HA 4.754 4.754 4.456 0.298 RESID 5 (T): C 172.800 172.800 175.529 -2.729 RESID 5 (T): CA 57.880 57.880 60.378 -2.498 RESID 5 (T): CB 68.480 68.480 70.680 -2.200 RESID 5 (T): H 8.682 8.682 8.191 0.491 RESID 6 (E): N 120.500 120.500 122.093 -1.593 RESID 6 (E): HA 3.963 3.963 4.009 -0.046 RESID 6 (E): C 176.800 176.800 178.379 -1.579 RESID 6 (E): CA 57.430 57.430 59.346 -1.916 RESID 6 (E): CB 26.520 26.520 29.506 -2.986 RESID 6 (E): H 8.990 8.990 9.007 -0.017 RESID 7 (E): N 119.600 119.600 118.605 0.995 RESID 7 (E): HA 4.069 4.069 4.026 0.043 RESID 7 (E): C 176.500 176.500 179.025 -2.525 RESID 7 (E): CA 57.380 57.380 59.467 -2.087 RESID 7 (E): CB 26.430 26.430 29.283 -2.853 RESID 7 (E): H 8.668 8.668 8.745 -0.077 RESID 8 (Q): N 120.100 120.100 117.995 2.105 RESID 8 (Q): HA 3.869 3.869 4.330 -0.461 RESID 8 (Q): C 175.700 175.700 178.718 -3.018 RESID 8 (Q): CA 55.950 55.950 58.428 -2.478 RESID 8 (Q): CB 26.810 26.810 28.887 -2.077 RESID 8 (Q): H 7.721 7.721 7.639 0.082 RESID 9 (I): N 119.600 119.600 119.856 -0.256 RESID 9 (I): HA 3.712 3.712 3.693 0.019 RESID 9 (I): C 175.100 175.100 177.909 -2.809 RESID 9 (I): CA 63.530 63.530 64.630 -1.100 RESID 9 (I): CB 35.080 35.080 37.834 -2.754 RESID 9 (I): H 8.373 8.373 7.316 1.057 RESID 10 (A): N 121.300 121.300 122.458 -1.158 RESID 10 (A): C 178.400 178.400 179.232 -0.832 RESID 10 (A): CA 52.790 52.790 55.498 -2.708 RESID 10 (A): CB 15.360 15.360 17.929 -2.569 RESID 10 (A): H 7.984 7.984 8.362 -0.378 RESID 11 (E): N 119.500 119.500 119.137 0.363 RESID 11 (E): HA 4.147 4.147 3.885 0.262 RESID 11 (E): C 177.900 177.900 179.194 -1.294 RESID 11 (E): CA 56.670 56.670 59.295 -2.625 RESID 11 (E): CB 26.500 26.500 29.353 -2.853 RESID 11 (E): H 7.779 7.779 7.913 -0.134 RESID 12 (F): N 120.200 120.200 117.550 2.650 RESID 12 (F): HA 5.020 5.020 4.210 0.810 RESID 12 (F): C 176.100 176.100 177.630 -1.530 RESID 12 (F): CA 56.610 56.610 60.805 -4.195 RESID 12 (F): CB 35.280 35.280 38.816 -3.536 RESID 12 (F): H 8.562 8.562 8.016 0.546 RESID 13 (K): N 123.500 123.500 119.537 3.963 RESID 13 (K): HA 3.989 3.989 4.062 -0.073 RESID 13 (K): C 176.700 176.700 179.541 -2.841 RESID 13 (K): CA 57.520 57.520 59.408 -1.888 RESID 13 (K): CB 29.310 29.310 32.494 -3.184 RESID 13 (K): H 9.161 9.161 7.473 1.688 RESID 14 (E): N 120.400 120.400 118.987 1.413 RESID 14 (E): HA 4.125 4.125 4.175 -0.050 RESID 14 (E): C 176.800 176.800 178.806 -2.006 RESID 14 (E): CA 56.730 56.730 58.822 -2.092 RESID 14 (E): CB 26.600 26.600 29.266 -2.666 RESID 14 (E): H 7.786 7.786 8.760 -0.974 RESID 15 (A): N 122.600 122.600 122.002 0.598 RESID 15 (A): HA 4.283 4.283 4.086 0.197 RESID 15 (A): C 176.400 176.400 179.034 -2.634 RESID 15 (A): CA 52.590 52.590 54.551 -1.961 RESID 15 (A): CB 15.540 15.540 17.787 -2.247 RESID 15 (A): H 7.981 7.981 7.926 0.055 RESID 16 (F): N 119.400 119.400 119.814 -0.414 RESID 16 (F): HA 3.206 3.206 3.953 -0.747 RESID 16 (F): C 174.600 174.600 176.944 -2.344 RESID 16 (F): CA 59.360 59.360 61.201 -1.841 RESID 16 (F): CB 37.040 37.040 38.877 -1.837 RESID 16 (F): H 8.796 8.796 7.923 0.873 RESID 17 (S): N 112.600 112.600 114.816 -2.216 RESID 17 (S): HA 4.028 4.028 3.882 0.146 RESID 17 (S): C 172.400 172.400 176.320 -3.920 RESID 17 (S): CA 58.820 58.820 61.757 -2.937 RESID 17 (S): CB 60.680 60.680 62.719 -2.039 RESID 17 (S): H 7.898 7.898 7.860 0.038 RESID 18 (L): N 121.000 121.000 122.779 -1.779 RESID 18 (L): HA 3.995 3.995 4.045 -0.050 RESID 18 (L): C 175.300 175.300 178.323 -3.023 RESID 18 (L): CA 54.490 54.490 57.812 -3.322 RESID 18 (L): CB 38.870 38.870 41.811 -2.941 RESID 18 (L): H 7.426 7.426 7.182 0.244 RESID 19 (F): N 115.200 115.200 117.073 -1.873 RESID 19 (F): C 174.100 174.100 178.313 -4.213 RESID 19 (F): CA 56.640 56.640 60.151 -3.511 RESID 19 (F): CB 38.250 38.250 38.490 -0.240 RESID 19 (F): H 7.309 7.309 8.479 -1.170 RESID 20 (D): N 117.700 117.700 119.034 -1.334 RESID 20 (D): HA 4.540 4.540 4.511 0.029 RESID 20 (D): C 174.500 174.500 178.276 -3.776 RESID 20 (D): CA 49.720 49.720 54.889 -5.168 RESID 20 (D): CB 36.200 36.200 40.640 -4.440 RESID 20 (D): H 7.814 7.814 7.776 0.038 RESID 21 (K): N 124.400 124.400 119.232 5.168 RESID 21 (K): HA 3.954 3.954 3.852 0.102 RESID 21 (K): C 175.500 175.500 177.632 -2.132 RESID 21 (K): CA 55.890 55.890 59.060 -3.170 RESID 21 (K): CB 30.060 30.060 32.236 -2.176 RESID 21 (K): H 7.652 7.652 7.692 -0.040 RESID 22 (D): N 113.900 113.900 116.902 -3.002 RESID 22 (D): HA 4.585 4.585 4.360 0.225 RESID 22 (D): C 175.000 175.000 177.077 -2.077 RESID 22 (D): CA 50.130 50.130 55.644 -5.514 RESID 22 (D): CB 36.910 36.910 40.915 -4.005 RESID 22 (D): H 8.056 8.056 7.685 0.371 RESID 23 (G): N 109.200 109.200 108.892 0.308 RESID 23 (G): C 172.300 172.300 173.589 -1.289 RESID 23 (G): CA 44.590 44.590 44.488 0.102 RESID 23 (G): H 7.660 7.660 7.726 -0.066 RESID 24 (D): N 118.600 118.600 119.714 -1.114 RESID 24 (D): HA 4.617 4.617 4.467 0.150 RESID 24 (D): C 174.200 174.200 175.782 -1.582 RESID 24 (D): CA 49.970 49.970 54.955 -4.984 RESID 24 (D): CB 35.090 35.090 41.129 -6.039 RESID 24 (D): H 8.052 8.052 8.414 -0.362 RESID 25 (G): N 113.400 113.400 106.817 6.583 RESID 25 (G): C 170.600 170.600 173.171 -2.571 RESID 25 (G): CA 43.160 43.160 45.120 -1.960 RESID 25 (G): H 10.570 10.570 7.634 2.936 RESID 26 (T): N 109.100 109.100 117.059 -7.959 RESID 26 (T): HA 5.271 5.271 4.597 0.674 RESID 26 (T): C 170.200 170.200 172.613 -2.413 RESID 26 (T): CA 57.170 57.170 62.010 -4.840 RESID 26 (T): CB 69.920 69.920 72.590 -2.670 RESID 26 (T): H 7.661 7.661 8.171 -0.510 RESID 27 (I): N 127.100 127.100 125.671 1.429 RESID 27 (I): HA 4.971 4.971 4.853 0.118 RESID 27 (I): C 173.400 173.400 174.837 -1.437 RESID 27 (I): CA 57.820 57.820 60.080 -2.260 RESID 27 (I): CB 36.720 36.720 39.943 -3.223 RESID 27 (I): H 9.766 9.766 8.352 1.414 RESID 28 (T): N 116.500 116.500 117.348 -0.848 RESID 28 (T): HA 4.802 4.802 5.016 -0.214 RESID 28 (T): C 173.900 173.900 175.942 -2.042 RESID 28 (T): CA 56.980 56.980 59.662 -2.682 RESID 28 (T): CB 69.730 69.730 72.019 -2.289 RESID 28 (T): H 8.458 8.458 8.379 0.079 RESID 29 (T): N 112.900 112.900 112.677 0.223 RESID 29 (T): HA 4.169 4.169 3.983 0.186 RESID 29 (T): C 174.500 174.500 176.478 -1.978 RESID 29 (T): CA 63.940 63.940 66.214 -2.274 RESID 29 (T): CB 65.170 65.170 68.467 -3.297 RESID 29 (T): H 9.066 9.066 8.773 0.293 RESID 30 (K): N 120.800 120.800 121.735 -0.935 RESID 30 (K): HA 4.111 4.111 3.914 0.197 RESID 30 (K): C 177.200 177.200 178.814 -1.614 RESID 30 (K): CA 56.530 56.530 59.452 -2.922 RESID 30 (K): CB 29.960 29.960 32.195 -2.235 RESID 30 (K): H 7.664 7.664 7.640 0.024 RESID 31 (E): N 121.400 121.400 119.193 2.207 RESID 31 (E): HA 4.065 4.065 3.810 0.255 RESID 31 (E): C 176.500 176.500 179.141 -2.641 RESID 31 (E): CA 56.580 56.580 58.660 -2.080 RESID 31 (E): CB 27.160 27.160 29.321 -2.161 RESID 31 (E): H 7.635 7.635 7.340 0.295 RESID 32 (L): N 120.600 120.600 121.743 -1.143 RESID 32 (L): HA 4.082 4.082 3.719 0.363 RESID 32 (L): C 176.300 176.300 178.376 -2.076 RESID 32 (L): CA 55.410 55.410 57.011 -1.601 RESID 32 (L): CB 39.970 39.970 41.768 -1.798 RESID 32 (L): H 8.699 8.699 7.556 1.143 RESID 33 (G): N 105.600 105.600 104.349 1.251 RESID 33 (G): C 172.500 172.500 176.153 -3.653 RESID 33 (G): CA 45.720 45.720 47.521 -1.801 RESID 33 (G): H 8.616 8.616 8.837 -0.221 RESID 34 (T): N 118.000 118.000 119.052 -1.052 RESID 34 (T): HA 3.913 3.913 4.013 -0.100 RESID 34 (T): C 174.500 174.500 176.573 -2.073 RESID 34 (T): CA 64.250 64.250 65.750 -1.500 RESID 34 (T): CB 66.100 66.100 68.494 -2.394 RESID 34 (T): H 7.867 7.867 7.282 0.585 RESID 35 (V): N 122.100 122.100 122.415 -0.315 RESID 35 (V): HA 3.458 3.458 3.771 -0.313 RESID 35 (V): C 176.500 176.500 177.119 -0.619 RESID 35 (V): CA 63.630 63.630 66.305 -2.675 RESID 35 (V): CB 28.120 28.120 31.053 -2.933 RESID 35 (V): H 7.613 7.613 8.660 -1.047 RESID 36 (M): N 118.400 118.400 117.545 0.855 RESID 36 (M): HA 4.095 4.095 4.044 0.051 RESID 36 (M): C 176.500 176.500 178.017 -1.517 RESID 36 (M): CA 56.420 56.420 57.578 -1.159 RESID 36 (M): H 8.440 8.440 7.511 0.929 RESID 37 (R): N 119.000 119.000 118.852 0.148 RESID 37 (R): HA 4.801 4.801 4.023 0.778 RESID 37 (R): C 178.500 178.500 179.566 -1.066 RESID 37 (R): CA 56.420 56.420 59.387 -2.967 RESID 37 (R): H 8.474 8.474 7.806 0.668 RESID 38 (S): N 118.800 118.800 116.452 2.348 RESID 38 (S): HA 4.380 4.380 4.220 0.160 RESID 38 (S): C 172.200 172.200 176.310 -4.110 RESID 38 (S): CA 58.930 58.930 61.260 -2.330 RESID 38 (S): CB 60.200 60.200 63.159 -2.959 RESID 38 (S): H 7.899 7.899 7.795 0.104 RESID 39 (L): N 120.600 120.600 118.835 1.765 RESID 39 (L): HA 4.495 4.495 4.477 0.018 RESID 39 (L): C 174.800 174.800 177.815 -3.015 RESID 39 (L): CA 51.930 51.930 54.255 -2.325 RESID 39 (L): H 7.364 7.364 7.852 -0.488 RESID 40 (G): N 106.800 106.800 108.928 -2.128 RESID 40 (G): C 171.700 171.700 174.193 -2.493 RESID 40 (G): CA 42.970 42.970 46.492 -3.522 RESID 40 (G): H 7.862 7.862 7.934 -0.072 RESID 41 (Q): N 118.400 118.400 122.508 -4.108 RESID 41 (Q): HA 4.480 4.480 4.477 0.003 RESID 41 (Q): C 171.400 171.400 173.513 -2.113 RESID 41 (Q): CA 51.890 51.890 55.093 -3.203 RESID 41 (Q): CB 28.080 28.080 31.172 -3.092 RESID 41 (Q): H 7.788 7.788 8.466 -0.678 RESID 42 (N): N 116.300 116.300 123.839 -7.539 RESID 42 (N): HA 5.193 5.193 5.369 -0.176 RESID 42 (N): CA 48.620 48.620 49.929 -1.309 RESID 42 (N): H 8.665 8.665 8.134 0.531 RESID 43 (P): HA 4.735 4.735 4.070 0.665 RESID 43 (P): C 175.100 175.100 178.560 -3.460 RESID 43 (P): CA 59.780 59.780 65.677 -5.897 RESID 43 (P): CB 29.390 29.390 31.565 -2.175 RESID 44 (T): N 112.900 112.900 112.874 0.026 RESID 44 (T): HA 4.707 4.707 3.959 0.748 RESID 44 (T): C 172.600 172.600 176.842 -4.242 RESID 44 (T): CA 57.830 57.830 66.401 -8.571 RESID 44 (T): CB 68.490 68.490 68.218 0.272 RESID 44 (T): H 8.702 8.702 7.906 0.796 RESID 45 (E): N 120.800 120.800 120.008 0.792 RESID 45 (E): HA 3.975 3.975 4.294 -0.319 RESID 45 (E): C 176.300 176.300 178.556 -2.256 RESID 45 (E): CA 57.460 57.460 58.513 -1.053 RESID 45 (E): CB 26.420 26.420 29.558 -3.138 RESID 45 (E): H 8.789 8.789 8.451 0.338 RESID 46 (A): N 120.700 120.700 123.957 -3.257 RESID 46 (A): HA 4.089 4.089 4.002 0.087 RESID 46 (A): C 177.700 177.700 179.631 -1.931 RESID 46 (A): CA 52.410 52.410 55.429 -3.019 RESID 46 (A): CB 15.650 15.650 17.934 -2.284 RESID 46 (A): H 8.241 8.241 7.441 0.800 RESID 47 (E): N 118.900 118.900 117.959 0.941 RESID 47 (E): HA 4.002 4.002 4.157 -0.155 RESID 47 (E): C 177.500 177.500 179.378 -1.878 RESID 47 (E): CA 56.410 56.410 58.736 -2.326 RESID 47 (E): CB 27.060 27.060 29.712 -2.651 RESID 47 (E): H 7.682 7.682 7.967 -0.285 RESID 48 (L): N 120.600 120.600 120.111 0.489 RESID 48 (L): HA 4.061 4.061 4.012 0.049 RESID 48 (L): C 175.900 175.900 178.739 -2.839 RESID 48 (L): CA 55.270 55.270 57.143 -1.873 RESID 48 (L): CB 39.740 39.740 41.393 -1.653 RESID 48 (L): H 8.169 8.169 7.456 0.713 RESID 49 (Q): N 118.200 118.200 120.044 -1.844 RESID 49 (Q): HA 3.827 3.827 3.871 -0.044 RESID 49 (Q): C 175.900 175.900 177.715 -1.815 RESID 49 (Q): CA 55.970 55.970 59.242 -3.272 RESID 49 (Q): CB 25.520 25.520 27.769 -2.249 RESID 49 (Q): H 8.179 8.179 8.501 -0.322 RESID 50 (D): N 119.900 119.900 119.191 0.709 RESID 50 (D): HA 4.383 4.383 4.461 -0.078 RESID 50 (D): C 175.900 175.900 178.210 -2.310 RESID 50 (D): CA 54.950 54.950 56.602 -1.652 RESID 50 (D): CB 37.790 37.790 40.653 -2.863 RESID 50 (D): H 8.037 8.037 7.708 0.329 RESID 51 (M): N 119.300 119.300 120.747 -1.447 RESID 51 (M): HA 4.028 4.028 4.099 -0.071 RESID 51 (M): C 176.200 176.200 178.298 -2.098 RESID 51 (M): CA 56.710 56.710 59.266 -2.556 RESID 51 (M): CB 30.570 30.570 32.736 -2.166 RESID 51 (M): H 7.855 7.855 7.280 0.575 RESID 52 (I): N 118.200 118.200 119.437 -1.237 RESID 52 (I): HA 3.489 3.489 3.549 -0.060 RESID 52 (I): C 175.100 175.100 177.982 -2.882 RESID 52 (I): CA 62.220 62.220 65.666 -3.446 RESID 52 (I): CB 39.330 39.330 37.712 1.619 RESID 52 (I): H 7.701 7.701 8.932 -1.231 RESID 53 (N): N 117.700 117.700 117.692 0.008 RESID 53 (N): HA 4.361 4.361 4.424 -0.063 RESID 53 (N): C 174.800 174.800 177.696 -2.896 RESID 53 (N): CA 53.290 53.290 55.977 -2.687 RESID 53 (N): CB 35.440 35.440 37.834 -2.394 RESID 53 (N): H 8.529 8.529 7.911 0.618 RESID 54 (E): N 116.400 116.400 120.574 -4.174 RESID 54 (E): HA 4.021 4.021 4.081 -0.060 RESID 54 (E): C 175.000 175.000 179.117 -4.117 RESID 54 (E): CA 56.240 56.240 59.371 -3.131 RESID 54 (E): CB 27.830 27.830 29.760 -1.930 RESID 54 (E): H 7.573 7.573 8.050 -0.477 RESID 55 (V): N 108.400 108.400 118.961 -10.561 RESID 55 (V): HA 4.446 4.446 3.846 0.600 RESID 55 (V): C 173.100 173.100 177.566 -4.466 RESID 55 (V): CA 58.090 58.090 65.337 -7.247 RESID 55 (V): H 7.204 7.204 7.840 -0.636 RESID 56 (D): N 126.900 126.900 119.496 7.404 RESID 56 (D): HA 4.638 4.638 4.667 -0.029 RESID 56 (D): CA 51.050 51.050 54.706 -3.656 RESID 56 (D): CB 37.480 37.480 40.968 -3.488 RESID 56 (D): H 7.649 7.649 8.111 -0.462 RESID 57 (A): N 131.900 131.900 121.289 10.611 RESID 57 (A): HA 4.182 4.182 4.227 -0.045 RESID 57 (A): C 176.000 176.000 177.781 -1.781 RESID 57 (A): CA 51.690 51.690 53.286 -1.596 RESID 57 (A): CB 16.900 16.900 18.070 -1.170 RESID 57 (A): H 8.458 8.458 7.857 0.601 RESID 58 (D): N 113.800 113.800 118.493 -4.693 RESID 58 (D): HA 4.611 4.611 4.429 0.182 RESID 58 (D): C 175.200 175.200 176.956 -1.756 RESID 58 (D): CA 50.040 50.040 55.645 -5.605 RESID 58 (D): CB 37.200 37.200 40.741 -3.541 RESID 58 (D): H 8.125 8.125 7.748 0.377 RESID 59 (G): N 108.400 108.400 106.735 1.665 RESID 59 (G): C 172.500 172.500 173.452 -0.952 RESID 59 (G): CA 44.660 44.660 45.257 -0.597 RESID 59 (G): H 7.550 7.550 7.851 -0.301 RESID 60 (N): N 120.600 120.600 117.370 3.230 RESID 60 (N): HA 4.487 4.487 4.772 -0.285 RESID 60 (N): C 174.800 174.800 174.895 -0.095 RESID 60 (N): CA 51.180 51.180 52.509 -1.329 RESID 60 (N): CB 37.840 37.840 39.513 -1.673 RESID 60 (N): H 8.356 8.356 8.014 0.342 RESID 61 (G): N 113.300 113.300 107.298 6.002 RESID 61 (G): C 171.100 171.100 173.770 -2.670 RESID 61 (G): CA 42.830 42.830 45.915 -3.085 RESID 61 (G): H 10.610 10.610 8.754 1.856 RESID 62 (T): N 112.900 112.900 111.970 0.930 RESID 62 (T): HA 4.756 4.756 5.023 -0.267 RESID 62 (T): C 170.500 170.500 173.458 -2.958 RESID 62 (T): CA 57.050 57.050 59.561 -2.511 RESID 62 (T): CB 69.100 69.100 72.154 -3.054 RESID 62 (T): H 8.111 8.111 7.755 0.356 RESID 63 (I): N 123.900 123.900 123.987 -0.087 RESID 63 (I): HA 5.152 5.152 4.384 0.768 RESID 63 (I): C 172.900 172.900 174.862 -1.962 RESID 63 (I): CA 57.360 57.360 60.371 -3.011 RESID 63 (I): CB 36.860 36.860 41.298 -4.439 RESID 63 (I): H 8.905 8.905 9.098 -0.193 RESID 64 (D): N 128.200 128.200 128.638 -0.438 RESID 64 (D): HA 5.342 5.342 4.748 0.594 RESID 64 (D): C 173.700 173.700 177.132 -3.432 RESID 64 (D): CA 49.470 49.470 53.969 -4.499 RESID 64 (D): CB 39.650 39.650 41.424 -1.774 RESID 64 (D): H 8.778 8.778 8.752 0.026 RESID 65 (F): N 118.700 118.700 119.103 -0.403 RESID 65 (F): CA 61.020 61.020 62.124 -1.104 RESID 65 (F): H 8.903 8.903 8.562 0.341 RESID 66 (P): C 177.400 177.400 177.839 -0.439 RESID 66 (P): CA 63.960 63.960 65.983 -2.023 RESID 66 (P): CB 28.060 28.060 31.410 -3.350 RESID 67 (E): N 117.600 117.600 115.732 1.868 RESID 67 (E): C 176.100 176.100 178.781 -2.681 RESID 67 (E): CA 56.070 56.070 58.486 -2.416 RESID 67 (E): CB 26.750 26.750 29.307 -2.557 RESID 67 (E): H 7.894 7.894 8.510 -0.616 RESID 68 (F): N 123.500 123.500 122.059 1.441 RESID 68 (F): C 174.400 174.400 176.605 -2.205 RESID 68 (F): CA 58.610 58.610 61.276 -2.666 RESID 68 (F): CB 37.520 37.520 38.770 -1.250 RESID 68 (F): H 8.826 8.826 7.708 1.118 RESID 69 (L): N 119.000 119.000 117.950 1.050 RESID 69 (L): HA 3.334 3.334 3.614 -0.280 RESID 69 (L): C 176.600 176.600 178.946 -2.346 RESID 69 (L): CA 55.350 55.350 58.001 -2.651 RESID 69 (L): CB 38.180 38.180 41.365 -3.185 RESID 69 (L): H 8.321 8.321 7.979 0.342 RESID 70 (T): N 115.500 115.500 115.411 0.089 RESID 70 (T): HA 4.317 4.317 3.862 0.455 RESID 70 (T): C 173.400 173.400 176.303 -2.903 RESID 70 (T): CA 63.720 63.720 66.799 -3.079 RESID 70 (T): CB 65.630 65.630 68.507 -2.877 RESID 70 (T): H 7.476 7.476 7.478 -0.002 RESID 71 (M): N 121.700 121.700 121.380 0.320 RESID 71 (M): HA 3.758 3.758 3.983 -0.225 RESID 71 (M): C 175.600 175.600 177.695 -2.095 RESID 71 (M): CA 56.370 56.370 59.214 -2.844 RESID 71 (M): CB 30.590 30.590 32.611 -2.021 RESID 71 (M): H 7.774 7.774 8.406 -0.632 RESID 72 (M): N 116.900 116.900 117.599 -0.699 RESID 72 (M): HA 3.993 3.993 3.960 0.033 RESID 72 (M): C 175.900 175.900 178.504 -2.604 RESID 72 (M): CA 53.200 53.200 57.499 -4.299 RESID 72 (M): CB 28.520 28.520 30.958 -2.438 RESID 72 (M): H 8.082 8.082 8.127 -0.045 RESID 73 (A): N 122.300 122.300 122.911 -0.611 RESID 73 (A): HA 4.074 4.074 4.074 -0.000 RESID 73 (A): C 177.200 177.200 179.623 -2.423 RESID 73 (A): CA 51.970 51.970 54.978 -3.008 RESID 73 (A): CB 15.740 15.740 18.422 -2.683 RESID 73 (A): H 8.149 8.149 8.296 -0.147 RESID 74 (R): N 116.600 116.600 117.637 -1.037 RESID 74 (R): C 175.200 175.200 178.647 -3.447 RESID 74 (R): CA 55.560 55.560 58.786 -3.226 RESID 74 (R): CB 27.650 27.650 30.258 -2.607 RESID 74 (R): H 7.564 7.564 7.841 -0.277 RESID 75 (K): N 118.800 118.800 116.893 1.907 RESID 75 (K): HA 4.195 4.195 4.178 0.017 RESID 75 (K): C 175.100 175.100 177.344 -2.244 RESID 75 (K): CA 54.730 54.730 57.615 -2.885 RESID 75 (K): H 7.668 7.668 8.200 -0.532 RESID 76 (M): N 118.300 118.300 117.961 0.339 RESID 76 (M): HA 4.331 4.331 4.614 -0.283 RESID 76 (M): C 173.900 173.900 174.301 -0.401 RESID 76 (M): CA 54.010 54.010 52.622 1.388 RESID 76 (M): H 7.861 7.861 8.223 -0.362 RESID 77 (K): N 120.200 120.200 123.693 -3.493 RESID 77 (K): HA 4.298 4.298 4.314 -0.016 RESID 77 (K): C 173.800 173.800 176.738 -2.938 RESID 77 (K): CA 54.070 54.070 56.076 -2.006 RESID 77 (K): CB 30.370 30.370 33.727 -3.357 RESID 77 (K): H 7.797 7.797 8.422 -0.625 RESID 78 (D): N 121.400 121.400 121.069 0.331 RESID 78 (D): HA 4.673 4.673 4.407 0.266 RESID 78 (D): C 173.900 173.900 177.571 -3.671 RESID 78 (D): CA 51.900 51.900 55.310 -3.410 RESID 78 (D): CB 38.510 38.510 41.297 -2.787 RESID 78 (D): H 8.191 8.191 8.586 -0.395 RESID 79 (T): N 114.600 114.600 110.243 4.357 RESID 79 (T): HA 4.263 4.263 4.140 0.123 RESID 79 (T): C 171.900 171.900 175.615 -3.715 RESID 79 (T): CA 59.510 59.510 64.499 -4.989 RESID 79 (T): CB 67.090 67.090 68.846 -1.756 RESID 79 (T): H 8.063 8.063 8.531 -0.468 RESID 80 (D): N 123.100 123.100 122.199 0.901 RESID 80 (D): HA 4.712 4.712 4.475 0.237 RESID 80 (D): C 173.900 173.900 178.090 -4.190 RESID 80 (D): CA 51.900 51.900 56.907 -5.007 RESID 80 (D): CB 38.670 38.670 39.802 -1.132 RESID 80 (D): H 8.423 8.423 8.640 -0.217 RESID 81 (S): N 116.900 116.900 115.879 1.021 RESID 81 (S): HA 4.498 4.498 4.108 0.390 RESID 81 (S): C 172.700 172.700 176.065 -3.365 RESID 81 (S): CA 56.360 56.360 61.262 -4.902 RESID 81 (S): CB 61.310 61.310 62.690 -1.380 RESID 81 (S): H 8.357 8.357 7.722 0.635 RESID 82 (E): N 122.800 122.800 122.534 0.266 RESID 82 (E): HA 4.128 4.128 3.834 0.294 RESID 82 (E): C 175.300 175.300 178.786 -3.486 RESID 82 (E): CA 56.270 56.270 59.611 -3.341 RESID 82 (E): CB 26.750 26.750 29.458 -2.708 RESID 82 (E): H 8.532 8.532 7.772 0.760 RESID 83 (E): N 119.400 119.400 117.033 2.367 RESID 83 (E): HA 4.034 4.034 4.120 -0.086 RESID 83 (E): C 176.000 176.000 179.090 -3.090 RESID 83 (E): CA 57.070 57.070 58.942 -1.872 RESID 83 (E): H 8.365 8.365 7.935 0.430 RESID 84 (E): N 118.700 118.700 119.402 -0.702 RESID 84 (E): HA 4.147 4.147 4.128 0.019 RESID 84 (E): C 177.000 177.000 179.487 -2.487 RESID 84 (E): CA 56.670 56.670 58.610 -1.940 RESID 84 (E): CB 26.800 26.800 29.604 -2.804 RESID 84 (E): H 8.073 8.073 7.466 0.607 RESID 85 (I): N 122.200 122.200 119.147 3.053 RESID 85 (I): HA 3.994 3.994 3.662 0.332 RESID 85 (I): C 175.300 175.300 177.421 -2.121 RESID 85 (I): CA 62.130 62.130 64.512 -2.382 RESID 85 (I): CB 34.500 34.500 37.293 -2.793 RESID 85 (I): H 8.043 8.043 8.873 -0.830 RESID 86 (R): N 121.700 121.700 119.861 1.839 RESID 86 (R): C 176.700 176.700 178.784 -2.084 RESID 86 (R): CA 57.360 57.360 59.384 -2.024 RESID 86 (R): CB 27.050 27.050 29.353 -2.303 RESID 86 (R): H 8.415 8.415 8.136 0.279 RESID 87 (E): N 118.600 118.600 119.431 -0.831 RESID 87 (E): HA 4.109 4.109 4.138 -0.029 RESID 87 (E): C 175.900 175.900 177.685 -1.785 RESID 87 (E): CA 56.430 56.430 58.759 -2.329 RESID 87 (E): CB 26.550 26.550 29.366 -2.816 RESID 87 (E): H 8.056 8.056 7.920 0.136 RESID 88 (A): N 122.000 122.000 120.763 1.237 RESID 88 (A): HA 4.218 4.218 4.275 -0.057 RESID 88 (A): C 176.600 176.600 178.833 -2.233 RESID 88 (A): CA 52.450 52.450 53.773 -1.323 RESID 88 (A): CB 15.300 15.300 18.129 -2.829 RESID 88 (A): H 7.934 7.934 7.393 0.541 RESID 89 (F): N 118.900 118.900 120.807 -1.907 RESID 89 (F): HA 3.151 3.151 4.142 -0.991 RESID 89 (F): C 173.800 173.800 176.710 -2.910 RESID 89 (F): CA 59.500 59.500 61.190 -1.690 RESID 89 (F): CB 36.370 36.370 38.938 -2.568 RESID 89 (F): H 8.537 8.537 7.782 0.755 RESID 90 (R): N 115.600 115.600 118.441 -2.841 RESID 90 (R): HA 3.864 3.864 3.748 0.116 RESID 90 (R): C 175.500 175.500 177.981 -2.481 RESID 90 (R): CA 56.110 56.110 59.197 -3.087 RESID 90 (R): CB 27.650 27.650 29.974 -2.324 RESID 90 (R): H 7.656 7.656 8.181 -0.525 RESID 91 (V): N 118.300 118.300 118.057 0.243 RESID 91 (V): HA 3.487 3.487 3.689 -0.202 RESID 91 (V): C 174.700 174.700 177.767 -3.067 RESID 91 (V): CA 63.010 63.010 65.638 -2.628 RESID 91 (V): H 7.496 7.496 7.482 0.014 RESID 92 (F): N 116.300 116.300 118.467 -2.167 RESID 92 (F): C 174.300 174.300 176.003 -1.703 RESID 92 (F): CA 57.410 57.410 60.343 -2.933 RESID 92 (F): CB 37.620 37.620 39.837 -2.217 RESID 92 (F): H 7.460 7.460 8.239 -0.779 RESID 93 (D): N 116.900 116.900 117.111 -0.211 RESID 93 (D): HA 4.504 4.504 4.727 -0.223 RESID 93 (D): C 174.900 174.900 175.660 -0.760 RESID 93 (D): CA 49.540 49.540 52.501 -2.961 RESID 93 (D): H 7.821 7.821 8.051 -0.230 RESID 94 (K): N 125.900 125.900 124.908 0.992 RESID 94 (K): HA 3.888 3.888 4.089 -0.201 RESID 94 (K): C 175.700 175.700 177.735 -2.035 RESID 94 (K): CA 56.410 56.410 58.572 -2.162 RESID 94 (K): CB 30.170 30.170 32.542 -2.372 RESID 94 (K): H 7.689 7.689 8.526 -0.837 RESID 95 (D): N 114.000 114.000 116.941 -2.941 RESID 95 (D): HA 4.554 4.554 4.375 0.179 RESID 95 (D): C 175.100 175.100 178.241 -3.141 RESID 95 (D): CA 50.320 50.320 55.819 -5.499 RESID 95 (D): CB 36.990 36.990 40.490 -3.500 RESID 95 (D): H 8.179 8.179 7.910 0.269 RESID 96 (G): N 109.300 109.300 109.772 -0.472 RESID 96 (G): C 172.500 172.500 175.314 -2.814 RESID 96 (G): CA 44.500 44.500 46.777 -2.277 RESID 96 (G): H 7.765 7.765 8.813 -1.048 RESID 97 (N): N 119.600 119.600 122.382 -2.782 RESID 97 (N): HA 4.644 4.644 4.581 0.063 RESID 97 (N): C 173.400 173.400 175.155 -1.755 RESID 97 (N): CA 50.070 50.070 53.886 -3.816 RESID 97 (N): CB 35.520 35.520 38.972 -3.452 RESID 97 (N): H 8.302 8.302 8.523 -0.221 RESID 98 (G): N 113.000 113.000 105.640 7.360 RESID 98 (G): C 169.800 169.800 172.309 -2.509 RESID 98 (G): CA 42.510 42.510 43.969 -1.459 RESID 98 (G): H 10.620 10.620 7.470 3.150 RESID 99 (Y): N 115.900 115.900 118.304 -2.404 RESID 99 (Y): HA 5.036 5.036 4.708 0.328 RESID 99 (Y): C 171.900 171.900 175.998 -4.098 RESID 99 (Y): CA 53.390 53.390 56.918 -3.528 RESID 99 (Y): CB 40.530 40.530 40.992 -0.462 RESID 99 (Y): H 7.597 7.597 7.995 -0.398 RESID 100 (I): N 127.400 127.400 124.521 2.879 RESID 100 (I): HA 4.779 4.779 4.347 0.432 RESID 100 (I): C 172.900 172.900 176.595 -3.695 RESID 100 (I): CA 57.660 57.660 61.857 -4.197 RESID 100 (I): CB 35.950 35.950 38.785 -2.835 RESID 100 (I): H 10.120 10.120 8.348 1.772 RESID 101 (S): N 123.800 123.800 122.824 0.976 RESID 101 (S): C 172.600 172.600 175.755 -3.155 RESID 101 (S): CA 53.180 53.180 56.811 -3.631 RESID 101 (S): CB 63.970 63.970 65.417 -1.447 RESID 101 (S): H 8.944 8.944 8.190 0.754 RESID 102 (A): N 122.900 122.900 124.276 -1.376 RESID 102 (A): HA 3.914 3.914 4.039 -0.125 RESID 102 (A): C 176.700 176.700 179.207 -2.507 RESID 102 (A): CA 53.300 53.300 55.460 -2.160 RESID 102 (A): CB 15.450 15.450 18.173 -2.723 RESID 102 (A): H 9.178 9.178 9.046 0.132 RESID 103 (A): N 118.400 118.400 120.982 -2.582 RESID 103 (A): C 178.700 178.700 179.711 -1.011 RESID 103 (A): CA 52.550 52.550 54.812 -2.262 RESID 103 (A): CB 15.880 15.880 18.249 -2.369 RESID 103 (A): H 8.205 8.205 8.192 0.013 RESID 104 (E): N 119.700 119.700 118.839 0.861 RESID 104 (E): C 176.600 176.600 178.949 -2.349 RESID 104 (E): CA 56.640 56.640 59.069 -2.429 RESID 104 (E): CB 26.640 26.640 29.658 -3.018 RESID 104 (E): H 7.835 7.835 7.831 0.004 RESID 105 (L): N 121.000 121.000 121.075 -0.075 RESID 105 (L): HA 4.099 4.099 4.061 0.038 RESID 105 (L): C 175.800 175.800 178.093 -2.293 RESID 105 (L): CA 55.660 55.660 57.914 -2.254 RESID 105 (L): CB 34.560 34.560 41.933 -7.373 RESID 105 (L): H 8.571 8.571 8.192 0.379 RESID 106 (R): N 117.500 117.500 118.353 -0.853 RESID 106 (R): C 176.000 176.000 177.788 -1.788 RESID 106 (R): CA 57.230 57.230 60.261 -3.031 RESID 106 (R): H 8.522 8.522 7.814 0.708 RESID 107 (H): N 119.000 119.000 117.148 1.852 RESID 107 (H): HA 4.286 4.286 4.337 -0.051 RESID 107 (H): C 174.900 174.900 177.429 -2.529 RESID 107 (H): CA 57.090 57.090 59.889 -2.799 RESID 107 (H): H 7.889 7.889 7.744 0.145 RESID 108 (V): N 118.900 118.900 119.763 -0.863 RESID 108 (V): HA 3.485 3.485 3.677 -0.192 RESID 108 (V): C 175.400 175.400 178.140 -2.740 RESID 108 (V): CA 63.520 63.520 66.243 -2.723 RESID 108 (V): CB 29.200 29.200 31.530 -2.330 RESID 108 (V): H 7.958 7.958 7.429 0.529 RESID 109 (M): N 116.400 116.400 117.652 -1.252 RESID 109 (M): HA 4.331 4.331 4.210 0.121 RESID 109 (M): C 176.000 176.000 178.810 -2.810 RESID 109 (M): CA 54.910 54.910 57.790 -2.880 RESID 109 (M): CB 28.750 28.750 31.210 -2.460 RESID 109 (M): H 8.247 8.247 8.268 -0.021 RESID 110 (T): N 114.900 114.900 115.656 -0.756 RESID 110 (T): HA 4.152 4.152 4.012 0.140 RESID 110 (T): C 175.000 175.000 175.875 -0.875 RESID 110 (T): CA 63.270 63.270 65.855 -2.585 RESID 110 (T): CB 66.230 66.230 68.489 -2.259 RESID 110 (T): H 8.125 8.125 8.169 -0.044 RESID 111 (N): N 122.200 122.200 118.550 3.650 RESID 111 (N): HA 4.437 4.437 4.404 0.033 RESID 111 (N): C 173.700 173.700 177.521 -3.821 RESID 111 (N): CA 53.070 53.070 55.537 -2.467 RESID 111 (N): CB 35.820 35.820 38.558 -2.738 RESID 111 (N): H 7.867 7.867 7.494 0.373 RESID 112 (L): N 119.100 119.100 118.873 0.227 RESID 112 (L): HA 4.333 4.333 4.089 0.244 RESID 112 (L): C 174.700 174.700 176.988 -2.288 RESID 112 (L): CA 52.760 52.760 56.502 -3.742 RESID 112 (L): CB 39.450 39.450 42.521 -3.071 RESID 112 (L): H 7.850 7.850 7.319 0.531 RESID 113 (G): N 106.800 106.800 104.537 2.263 RESID 113 (G): C 171.700 171.700 172.339 -0.639 RESID 113 (G): CA 42.790 42.790 44.980 -2.191 RESID 113 (G): H 7.830 7.830 7.537 0.293 RESID 114 (E): N 120.600 120.600 120.088 0.512 RESID 114 (E): HA 4.400 4.400 4.668 -0.268 RESID 114 (E): C 172.800 172.800 177.021 -4.221 RESID 114 (E): CA 52.670 52.670 56.133 -3.463 RESID 114 (E): CB 27.960 27.960 30.423 -2.463 RESID 114 (E): H 7.914 7.914 8.655 -0.741 RESID 115 (K): N 124.000 124.000 120.117 3.883 RESID 115 (K): HA 4.357 4.357 4.105 0.252 RESID 115 (K): C 173.000 173.000 176.097 -3.097 RESID 115 (K): CA 53.020 53.020 58.505 -5.486 RESID 115 (K): CB 29.410 29.410 32.893 -3.483 RESID 115 (K): H 8.505 8.505 8.499 0.006 RESID 116 (L): N 125.000 125.000 116.504 8.496 RESID 116 (L): HA 4.759 4.759 4.609 0.150 RESID 116 (L): C 175.300 175.300 176.664 -1.364 RESID 116 (L): CA 51.420 51.420 52.605 -1.185 RESID 116 (L): CB 42.110 42.110 44.161 -2.051 RESID 116 (L): H 8.076 8.076 7.600 0.476 RESID 117 (T): N 114.500 114.500 111.228 3.272 RESID 117 (T): HA 4.453 4.453 4.223 0.230 RESID 117 (T): C 172.800 172.800 174.466 -1.666 RESID 117 (T): CA 57.970 57.970 62.147 -4.176 RESID 117 (T): CB 68.610 68.610 69.836 -1.226 RESID 117 (T): H 9.116 9.116 8.275 0.841 RESID 118 (D): N 121.000 121.000 119.748 1.252 RESID 118 (D): HA 4.196 4.196 4.640 -0.444 RESID 118 (D): C 175.900 175.900 177.313 -1.413 RESID 118 (D): CA 55.360 55.360 56.153 -0.793 RESID 118 (D): CB 37.110 37.110 40.959 -3.849 RESID 118 (D): H 8.847 8.847 8.682 0.165 RESID 119 (E): N 119.100 119.100 119.182 -0.082 RESID 119 (E): HA 4.070 4.070 4.482 -0.412 RESID 119 (E): C 176.500 176.500 177.436 -0.936 RESID 119 (E): CA 57.280 57.280 58.515 -1.235 RESID 119 (E): CB 26.430 26.430 29.695 -3.265 RESID 119 (E): H 8.626 8.626 8.322 0.304 RESID 120 (E): N 120.500 120.500 118.522 1.978 RESID 120 (E): HA 3.990 3.990 4.070 -0.080 RESID 120 (E): C 177.400 177.400 178.666 -1.266 RESID 120 (E): CA 56.590 56.590 59.315 -2.725 RESID 120 (E): CB 27.790 27.790 28.102 -0.312 RESID 120 (E): H 7.724 7.724 8.833 -1.109 RESID 121 (V): N 121.100 121.100 114.282 6.818 RESID 121 (V): HA 3.587 3.587 3.832 -0.245 RESID 121 (V): C 174.600 174.600 177.680 -3.080 RESID 121 (V): CA 64.310 64.310 65.009 -0.699 RESID 121 (V): CB 28.380 28.380 31.193 -2.813 RESID 121 (V): H 8.062 8.062 8.090 -0.028 RESID 122 (D): N 119.600 119.600 121.211 -1.611 RESID 122 (D): HA 4.309 4.309 4.365 -0.056 RESID 122 (D): C 176.500 176.500 177.768 -1.268 RESID 122 (D): CA 55.000 55.000 57.146 -2.146 RESID 122 (D): CB 37.900 37.900 40.140 -2.240 RESID 122 (D): H 8.007 8.007 7.692 0.315 RESID 123 (E): N 119.300 119.300 116.970 2.330 RESID 123 (E): HA 3.998 3.998 4.330 -0.332 RESID 123 (E): C 175.400 175.400 178.111 -2.711 RESID 123 (E): CA 56.660 56.660 57.458 -0.798 RESID 123 (E): CB 26.790 26.790 30.691 -3.901 RESID 123 (E): H 7.967 7.967 8.121 -0.154 RESID 124 (M): N 119.600 119.600 120.971 -1.371 RESID 124 (M): HA 4.033 4.033 4.265 -0.232 RESID 124 (M): C 176.500 176.500 178.262 -1.762 RESID 124 (M): CA 56.970 56.970 58.016 -1.046 RESID 124 (M): CB 30.470 30.470 32.541 -2.071 RESID 124 (M): H 7.789 7.789 8.174 -0.385 RESID 125 (I): N 118.500 118.500 116.246 2.254 RESID 125 (I): HA 3.499 3.499 3.777 -0.278 RESID 125 (I): C 174.600 174.600 177.013 -2.413 RESID 125 (I): CA 61.190 61.190 63.253 -2.063 RESID 125 (I): CB 33.510 33.510 37.506 -3.996 RESID 125 (I): H 7.940 7.940 7.663 0.277 RESID 126 (R): N 118.300 118.300 119.239 -0.939 RESID 126 (R): HA 4.008 4.008 4.124 -0.116 RESID 126 (R): C 176.800 176.800 178.473 -1.673 RESID 126 (R): CA 57.100 57.100 59.024 -1.924 RESID 126 (R): CB 27.570 27.570 30.655 -3.086 RESID 126 (R): H 8.168 8.168 7.715 0.453 RESID 127 (E): N 116.300 116.300 119.237 -2.937 RESID 127 (E): HA 3.983 3.983 4.109 -0.126 RESID 127 (E): C 174.700 174.700 177.580 -2.880 RESID 127 (E): CA 55.880 55.880 58.654 -2.774 RESID 127 (E): CB 26.940 26.940 29.410 -2.470 RESID 127 (E): H 7.918 7.918 8.155 -0.237 RESID 128 (A): N 119.100 119.100 120.296 -1.196 RESID 128 (A): HA 4.418 4.418 4.013 0.405 RESID 128 (A): CA 49.510 49.510 53.985 -4.475 RESID 128 (A): CB 18.740 18.740 18.814 -0.074 RESID 128 (A): H 7.354 7.354 7.863 -0.509 RESID 129 (D): N 117.400 117.400 118.312 -0.912 RESID 129 (D): HA 4.502 4.502 4.691 -0.189 RESID 129 (D): C 173.400 173.400 176.676 -3.276 RESID 129 (D): CA 51.410 51.410 52.883 -1.473 RESID 129 (D): CB 37.700 37.700 41.698 -3.998 RESID 129 (D): H 7.871 7.871 7.509 0.362 RESID 130 (I): N 128.000 128.000 120.584 7.416 RESID 130 (I): HA 3.917 3.917 4.024 -0.107 RESID 130 (I): C 175.300 175.300 176.372 -1.072 RESID 130 (I): CA 60.710 60.710 61.917 -1.208 RESID 130 (I): CB 35.810 35.810 37.322 -1.512 RESID 130 (I): H 8.384 8.384 8.489 -0.105 RESID 131 (D): N 116.800 116.800 121.801 -5.001 RESID 131 (D): HA 4.550 4.550 4.460 0.090 RESID 131 (D): C 175.600 175.600 177.759 -2.159 RESID 131 (D): CA 51.220 51.220 56.696 -5.476 RESID 131 (D): CB 37.230 37.230 41.088 -3.858 RESID 131 (D): H 8.281 8.281 9.016 -0.735 RESID 132 (G): N 108.500 108.500 107.669 0.831 RESID 132 (G): C 172.600 172.600 174.722 -2.122 RESID 132 (G): CA 44.850 44.850 45.989 -1.139 RESID 132 (G): H 7.575 7.575 8.105 -0.530 RESID 133 (D): N 120.800 120.800 117.422 3.378 RESID 133 (D): HA 4.464 4.464 4.571 -0.107 RESID 133 (D): C 174.900 174.900 176.800 -1.900 RESID 133 (D): CA 50.990 50.990 53.537 -2.547 RESID 133 (D): CB 37.590 37.590 40.491 -2.901 RESID 133 (D): H 8.326 8.326 8.129 0.197 RESID 134 (G): N 112.900 112.900 107.938 4.962 RESID 134 (G): C 170.200 170.200 172.964 -2.764 RESID 134 (G): CA 43.050 43.050 45.268 -2.218 RESID 134 (G): H 10.310 10.310 8.355 1.955 RESID 135 (Q): N 115.400 115.400 120.716 -5.316 RESID 135 (Q): HA 4.860 4.860 5.293 -0.433 RESID 135 (Q): C 172.100 172.100 173.806 -1.706 RESID 135 (Q): CA 50.530 50.530 54.369 -3.839 RESID 135 (Q): CB 30.020 30.020 33.053 -3.034 RESID 135 (Q): H 7.937 7.937 8.329 -0.392 RESID 136 (V): N 125.500 125.500 122.137 3.363 RESID 136 (V): HA 5.190 5.190 4.646 0.544 RESID 136 (V): C 173.200 173.200 174.652 -1.452 RESID 136 (V): CA 59.100 59.100 60.713 -1.613 RESID 136 (V): CB 30.920 30.920 34.757 -3.837 RESID 136 (V): H 9.112 9.112 8.547 0.565 RESID 137 (N): N 129.000 129.000 122.913 6.087 RESID 137 (N): HA 5.232 5.232 5.297 -0.065 RESID 137 (N): C 172.200 172.200 175.168 -2.968 RESID 137 (N): CA 48.460 48.460 52.064 -3.604 RESID 137 (N): CB 35.690 35.690 41.953 -6.263 RESID 137 (N): H 9.509 9.509 8.475 1.034 RESID 138 (Y): N 118.400 118.400 123.698 -5.298 RESID 138 (Y): HA 3.424 3.424 4.242 -0.818 RESID 138 (Y): C 173.500 173.500 177.013 -3.513 RESID 138 (Y): CA 60.030 60.030 62.364 -2.334 RESID 138 (Y): H 8.420 8.420 9.314 -0.894 RESID 139 (E): N 118.400 118.400 116.850 1.550 RESID 139 (E): HA 3.641 3.641 3.748 -0.107 RESID 139 (E): C 177.900 177.900 178.825 -0.925 RESID 139 (E): CA 57.740 57.740 59.890 -2.150 RESID 139 (E): CB 26.390 26.390 28.783 -2.393 RESID 139 (E): H 8.066 8.066 8.823 -0.757 RESID 140 (E): N 119.900 119.900 120.110 -0.210 RESID 140 (E): C 176.700 176.700 178.691 -1.991 RESID 140 (E): CA 55.900 55.900 58.574 -2.674 RESID 140 (E): CB 27.200 27.200 29.412 -2.212 RESID 140 (E): H 8.728 8.728 8.166 0.562 RESID 141 (F): N 124.600 124.600 120.291 4.309 RESID 141 (F): HA 3.984 3.984 4.104 -0.120 RESID 141 (F): C 174.200 174.200 177.573 -3.373 RESID 141 (F): CA 58.960 58.960 62.359 -3.399 RESID 141 (F): CB 37.270 37.270 38.666 -1.396 RESID 141 (F): H 8.920 8.920 8.017 0.903 RESID 142 (V): N 119.300 119.300 117.858 1.442 RESID 142 (V): HA 3.121 3.121 3.502 -0.381 RESID 142 (V): C 176.900 176.900 177.140 -0.240 RESID 142 (V): CA 64.430 64.430 66.257 -1.827 RESID 142 (V): H 8.536 8.536 7.161 1.375 RESID 143 (Q): N 118.200 118.200 117.100 1.100 RESID 143 (Q): HA 3.851 3.851 3.966 -0.115 RESID 143 (Q): C 175.300 175.300 178.964 -3.664 RESID 143 (Q): CA 56.260 56.260 57.793 -1.533 RESID 143 (Q): H 7.404 7.404 7.267 0.137 RESID 144 (M): N 119.400 119.400 119.326 0.074 RESID 144 (M): HA 4.107 4.107 4.109 -0.002 RESID 144 (M): C 175.400 175.400 176.676 -1.276 RESID 144 (M): CA 55.500 55.500 58.331 -2.831 RESID 144 (M): CB 30.460 30.460 33.229 -2.769 RESID 144 (M): H 7.878 7.878 7.954 -0.076 RESID 145 (M): N 115.000 115.000 116.758 -1.758 RESID 145 (M): HA 4.281 4.281 4.567 -0.286 RESID 145 (M): C 174.900 174.900 174.612 0.288 RESID 145 (M): CA 52.740 52.740 55.601 -2.861 RESID 145 (M): H 7.852 7.852 7.512 0.340 RESID 146 (T): N 111.100 111.100 117.956 -6.856 RESID 146 (T): HA 4.306 4.306 4.450 -0.144 RESID 146 (T): C 171.600 171.600 173.498 -1.898 RESID 146 (T): CA 59.830 59.830 61.984 -2.154 RESID 146 (T): CB 67.510 67.510 68.933 -1.423 RESID 146 (T): H 7.571 7.571 8.359 -0.788 RESID 147 (A): N 126.300 126.300 127.782 -1.482 RESID 147 (A): HA 4.300 4.300 4.062 0.238 RESID 147 (A): C 174.000 174.000 176.725 -2.725 RESID 147 (A): CA 50.190 50.190 54.025 -3.835 RESID 147 (A): CB 16.480 16.480 19.578 -3.099 RESID 147 (A): H 7.723 7.723 7.922 -0.199 N HA C CA CB H RESID 3 (Q): ----- 0.074 -2.963 -2.777 -2.094 -0.280 RESID 4 (L): 1.419 0.198 -1.329 -2.630 -1.605 0.146 RESID 5 (T): -3.272 0.298 -2.729 -2.498 -2.200 0.491 RESID 6 (E): -1.593 -0.046 -1.579 -1.916 -2.986 -0.017 RESID 7 (E): 0.995 0.043 -2.525 -2.087 -2.853 -0.077 RESID 8 (Q): 2.105 -0.461 -3.018 -2.478 -2.077 0.082 RESID 9 (I): -0.256 0.019 -2.809 -1.100 -2.754 1.057 RESID 10 (A): -1.158 ----- -0.832 -2.708 -2.569 -0.378 RESID 11 (E): 0.363 0.262 -1.294 -2.625 -2.853 -0.134 RESID 12 (F): 2.650 0.810 -1.530 -4.195 -3.536 0.546 RESID 13 (K): 3.963 -0.073 -2.841 -1.888 -3.184 1.688 RESID 14 (E): 1.413 -0.050 -2.006 -2.092 -2.666 -0.974 RESID 15 (A): 0.598 0.197 -2.634 -1.961 -2.247 0.055 RESID 16 (F): -0.414 -0.747 -2.344 -1.841 -1.837 0.873 RESID 17 (S): -2.216 0.146 -3.920 -2.937 -2.039 0.038 RESID 18 (L): -1.779 -0.050 -3.023 -3.322 -2.941 0.244 RESID 19 (F): -1.873 ----- -4.213 -3.511 -0.240 -1.170 RESID 20 (D): -1.334 0.029 -3.776 -5.168 -4.440 0.038 RESID 21 (K): 5.168 0.102 -2.132 -3.170 -2.176 -0.040 RESID 22 (D): -3.002 0.225 -2.077 -5.514 -4.005 0.371 RESID 23 (G): 0.308 ----- -1.289 0.102 ----- -0.066 RESID 24 (D): -1.114 0.150 -1.582 -4.984 -6.039 -0.362 RESID 25 (G): 6.583 ----- -2.571 -1.960 ----- 2.936 RESID 26 (T): -7.959 0.674 -2.413 -4.840 -2.670 -0.510 RESID 27 (I): 1.429 0.118 -1.437 -2.260 -3.223 1.414 RESID 28 (T): -0.848 -0.214 -2.042 -2.682 -2.289 0.079 RESID 29 (T): 0.223 0.186 -1.978 -2.274 -3.297 0.293 RESID 30 (K): -0.935 0.197 -1.614 -2.922 -2.235 0.024 RESID 31 (E): 2.207 0.255 -2.641 -2.080 -2.161 0.295 RESID 32 (L): -1.143 0.363 -2.076 -1.601 -1.798 1.143 RESID 33 (G): 1.251 ----- -3.653 -1.801 ----- -0.221 RESID 34 (T): -1.052 -0.100 -2.073 -1.500 -2.394 0.585 RESID 35 (V): -0.315 -0.313 -0.619 -2.675 -2.933 -1.047 RESID 36 (M): 0.855 0.051 -1.517 -1.159 ----- 0.929 RESID 37 (R): 0.148 0.778 -1.066 -2.967 ----- 0.668 RESID 38 (S): 2.348 0.160 -4.110 -2.330 -2.959 0.104 RESID 39 (L): 1.765 0.018 -3.015 -2.325 ----- -0.488 RESID 40 (G): -2.128 ----- -2.493 -3.522 ----- -0.072 RESID 41 (Q): -4.108 0.003 -2.113 -3.203 -3.092 -0.678 RESID 42 (N): -7.539 -0.176 ----- -1.309 ----- 0.531 RESID 43 (P): ----- 0.665 -3.460 -5.897 -2.175 ----- RESID 44 (T): 0.026 0.748 -4.242 -8.571 0.272 0.796 RESID 45 (E): 0.792 -0.319 -2.256 -1.053 -3.138 0.338 RESID 46 (A): -3.257 0.087 -1.931 -3.019 -2.284 0.800 RESID 47 (E): 0.941 -0.155 -1.878 -2.326 -2.651 -0.285 RESID 48 (L): 0.489 0.049 -2.839 -1.873 -1.653 0.713 RESID 49 (Q): -1.844 -0.044 -1.815 -3.272 -2.249 -0.322 RESID 50 (D): 0.709 -0.078 -2.310 -1.652 -2.863 0.329 RESID 51 (M): -1.447 -0.071 -2.098 -2.556 -2.166 0.575 RESID 52 (I): -1.237 -0.060 -2.882 -3.446 1.619 -1.231 RESID 53 (N): 0.008 -0.063 -2.896 -2.687 -2.394 0.618 RESID 54 (E): -4.174 -0.060 -4.117 -3.131 -1.930 -0.477 RESID 55 (V): -10.561 0.600 -4.466 -7.247 ----- -0.636 RESID 56 (D): 7.404 -0.029 ----- -3.656 -3.488 -0.462 RESID 57 (A): 10.611 -0.045 -1.781 -1.596 -1.170 0.601 RESID 58 (D): -4.693 0.182 -1.756 -5.605 -3.541 0.377 RESID 59 (G): 1.665 ----- -0.952 -0.597 ----- -0.301 RESID 60 (N): 3.230 -0.285 -0.095 -1.329 -1.673 0.342 RESID 61 (G): 6.002 ----- -2.670 -3.085 ----- 1.856 RESID 62 (T): 0.930 -0.267 -2.958 -2.511 -3.054 0.356 RESID 63 (I): -0.087 0.768 -1.962 -3.011 -4.439 -0.193 RESID 64 (D): -0.438 0.594 -3.432 -4.499 -1.774 0.026 RESID 65 (F): -0.403 ----- ----- -1.104 ----- 0.341 RESID 66 (P): ----- ----- -0.439 -2.023 -3.350 ----- RESID 67 (E): 1.868 ----- -2.681 -2.416 -2.557 -0.616 RESID 68 (F): 1.441 ----- -2.205 -2.666 -1.250 1.118 RESID 69 (L): 1.050 -0.280 -2.346 -2.651 -3.185 0.342 RESID 70 (T): 0.089 0.455 -2.903 -3.079 -2.877 -0.002 RESID 71 (M): 0.320 -0.225 -2.095 -2.844 -2.021 -0.632 RESID 72 (M): -0.699 0.033 -2.604 -4.299 -2.438 -0.045 RESID 73 (A): -0.611 -0.000 -2.423 -3.008 -2.683 -0.147 RESID 74 (R): -1.037 ----- -3.447 -3.226 -2.607 -0.277 RESID 75 (K): 1.907 0.017 -2.244 -2.885 ----- -0.532 RESID 76 (M): 0.339 -0.283 -0.401 1.388 ----- -0.362 RESID 77 (K): -3.493 -0.016 -2.938 -2.006 -3.357 -0.625 RESID 78 (D): 0.331 0.266 -3.671 -3.410 -2.787 -0.395 RESID 79 (T): 4.357 0.123 -3.715 -4.989 -1.756 -0.468 RESID 80 (D): 0.901 0.237 -4.190 -5.007 -1.132 -0.217 RESID 81 (S): 1.021 0.390 -3.365 -4.902 -1.380 0.635 RESID 82 (E): 0.266 0.294 -3.486 -3.341 -2.708 0.760 RESID 83 (E): 2.367 -0.086 -3.090 -1.872 ----- 0.430 RESID 84 (E): -0.702 0.019 -2.487 -1.940 -2.804 0.607 RESID 85 (I): 3.053 0.332 -2.121 -2.382 -2.793 -0.830 RESID 86 (R): 1.839 ----- -2.084 -2.024 -2.303 0.279 RESID 87 (E): -0.831 -0.029 -1.785 -2.329 -2.816 0.136 RESID 88 (A): 1.237 -0.057 -2.233 -1.323 -2.829 0.541 RESID 89 (F): -1.907 -0.991 -2.910 -1.690 -2.568 0.755 RESID 90 (R): -2.841 0.116 -2.481 -3.087 -2.324 -0.525 RESID 91 (V): 0.243 -0.202 -3.067 -2.628 ----- 0.014 RESID 92 (F): -2.167 ----- -1.703 -2.933 -2.217 -0.779 RESID 93 (D): -0.211 -0.223 -0.760 -2.961 ----- -0.230 RESID 94 (K): 0.992 -0.201 -2.035 -2.162 -2.372 -0.837 RESID 95 (D): -2.941 0.179 -3.141 -5.499 -3.500 0.269 RESID 96 (G): -0.472 ----- -2.814 -2.277 ----- -1.048 RESID 97 (N): -2.782 0.063 -1.755 -3.816 -3.452 -0.221 RESID 98 (G): 7.360 ----- -2.509 -1.459 ----- 3.150 RESID 99 (Y): -2.404 0.328 -4.098 -3.528 -0.462 -0.398 RESID 100 (I): 2.879 0.432 -3.695 -4.197 -2.835 1.772 RESID 101 (S): 0.976 ----- -3.155 -3.631 -1.447 0.754 RESID 102 (A): -1.376 -0.125 -2.507 -2.160 -2.723 0.132 RESID 103 (A): -2.582 ----- -1.011 -2.262 -2.369 0.013 RESID 104 (E): 0.861 ----- -2.349 -2.429 -3.018 0.004 RESID 105 (L): -0.075 0.038 -2.293 -2.254 -7.373 0.379 RESID 106 (R): -0.853 ----- -1.788 -3.031 ----- 0.708 RESID 107 (H): 1.852 -0.051 -2.529 -2.799 ----- 0.145 RESID 108 (V): -0.863 -0.192 -2.740 -2.723 -2.330 0.529 RESID 109 (M): -1.252 0.121 -2.810 -2.880 -2.460 -0.021 RESID 110 (T): -0.756 0.140 -0.875 -2.585 -2.259 -0.044 RESID 111 (N): 3.650 0.033 -3.821 -2.467 -2.738 0.373 RESID 112 (L): 0.227 0.244 -2.288 -3.742 -3.071 0.531 RESID 113 (G): 2.263 ----- -0.639 -2.191 ----- 0.293 RESID 114 (E): 0.512 -0.268 -4.221 -3.463 -2.463 -0.741 RESID 115 (K): 3.883 0.252 -3.097 -5.486 -3.483 0.006 RESID 116 (L): 8.496 0.150 -1.364 -1.185 -2.051 0.476 RESID 117 (T): 3.272 0.230 -1.666 -4.176 -1.226 0.841 RESID 118 (D): 1.252 -0.444 -1.413 -0.793 -3.849 0.165 RESID 119 (E): -0.082 -0.412 -0.936 -1.235 -3.265 0.304 RESID 120 (E): 1.978 -0.080 -1.266 -2.725 -0.312 -1.109 RESID 121 (V): 6.818 -0.245 -3.080 -0.699 -2.813 -0.028 RESID 122 (D): -1.611 -0.056 -1.268 -2.146 -2.240 0.315 RESID 123 (E): 2.330 -0.332 -2.711 -0.798 -3.901 -0.154 RESID 124 (M): -1.371 -0.232 -1.762 -1.046 -2.071 -0.385 RESID 125 (I): 2.254 -0.278 -2.413 -2.063 -3.996 0.277 RESID 126 (R): -0.939 -0.116 -1.673 -1.924 -3.086 0.453 RESID 127 (E): -2.937 -0.126 -2.880 -2.774 -2.470 -0.237 RESID 128 (A): -1.196 0.405 ----- -4.475 -0.074 -0.509 RESID 129 (D): -0.912 -0.189 -3.276 -1.473 -3.998 0.362 RESID 130 (I): 7.416 -0.107 -1.072 -1.208 -1.512 -0.105 RESID 131 (D): -5.001 0.090 -2.159 -5.476 -3.858 -0.735 RESID 132 (G): 0.831 ----- -2.122 -1.139 ----- -0.530 RESID 133 (D): 3.378 -0.107 -1.900 -2.547 -2.901 0.197 RESID 134 (G): 4.962 ----- -2.764 -2.218 ----- 1.955 RESID 135 (Q): -5.316 -0.433 -1.706 -3.839 -3.034 -0.392 RESID 136 (V): 3.363 0.544 -1.452 -1.613 -3.837 0.565 RESID 137 (N): 6.087 -0.065 -2.968 -3.604 -6.263 1.034 RESID 138 (Y): -5.298 -0.818 -3.513 -2.334 ----- -0.894 RESID 139 (E): 1.550 -0.107 -0.925 -2.150 -2.393 -0.757 RESID 140 (E): -0.210 ----- -1.991 -2.674 -2.212 0.562 RESID 141 (F): 4.309 -0.120 -3.373 -3.399 -1.396 0.903 RESID 142 (V): 1.442 -0.381 -0.240 -1.827 ----- 1.375 RESID 143 (Q): 1.100 -0.115 -3.664 -1.533 ----- 0.137 RESID 144 (M): 0.074 -0.002 -1.276 -2.831 -2.769 -0.076 RESID 145 (M): -1.758 -0.286 0.288 -2.861 ----- 0.340 RESID 146 (T): -6.856 -0.144 -1.898 -2.154 -1.423 -0.788 RESID 147 (A): -1.482 0.238 -2.725 -3.835 -3.099 -0.199 DATA CS_STAT_INFO N RMS: 3.112 ppm Count: 143 Average Difference: -0.254 +/- 3.112 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 142 Average Difference: -0.038 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 2.538 ppm Count: 142 Average Difference: 2.348 +/- 0.967 ppm DATA CS_STAT_INFO CA RMS: 3.040 ppm Count: 146 Average Difference: 2.730 +/- 1.343 ppm DATA CS_STAT_INFO CB RMS: 2.823 ppm Count: 118 Average Difference: 2.586 +/- 1.136 ppm DATA CS_STAT_INFO HN RMS: 0.717 ppm Count: 144 Average Difference: -0.140 +/- 0.706 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (D): N 118.400 118.400 120.691 -2.291 RESID 2 (D): HA 4.614 4.614 4.737 -0.123 RESID 2 (D): C 173.000 173.000 176.476 -3.476 RESID 2 (D): CA 52.020 52.020 53.942 -1.922 RESID 2 (D): CB 38.820 38.820 41.327 -2.507 RESID 2 (D): H 8.311 8.311 8.475 -0.164 RESID 3 (Q): HA 4.354 4.354 4.235 0.119 RESID 3 (Q): C 173.000 173.000 175.982 -2.982 RESID 3 (Q): CA 52.910 52.910 56.433 -3.523 RESID 3 (Q): CB 27.150 27.150 29.565 -2.415 RESID 3 (Q): H 8.321 8.321 8.615 -0.294 RESID 4 (L): N 123.200 123.200 121.493 1.707 RESID 4 (L): HA 4.650 4.650 4.866 -0.216 RESID 4 (L): C 175.100 175.100 175.961 -0.861 RESID 4 (L): CA 51.790 51.790 54.209 -2.419 RESID 4 (L): CB 40.860 40.860 43.443 -2.583 RESID 4 (L): H 8.268 8.268 7.640 0.628 RESID 5 (T): N 113.000 113.000 115.961 -2.961 RESID 5 (T): HA 4.754 4.754 4.663 0.091 RESID 5 (T): C 172.800 172.800 174.790 -1.990 RESID 5 (T): CA 57.880 57.880 59.906 -2.026 RESID 5 (T): CB 68.480 68.480 71.966 -3.486 RESID 5 (T): H 8.682 8.682 8.451 0.231 RESID 6 (E): N 120.500 120.500 122.539 -2.039 RESID 6 (E): HA 3.963 3.963 4.013 -0.050 RESID 6 (E): C 176.800 176.800 178.312 -1.512 RESID 6 (E): CA 57.430 57.430 59.784 -2.354 RESID 6 (E): CB 26.520 26.520 29.719 -3.199 RESID 6 (E): H 8.990 8.990 8.995 -0.005 RESID 7 (E): N 119.600 119.600 118.888 0.712 RESID 7 (E): HA 4.069 4.069 3.965 0.104 RESID 7 (E): C 176.500 176.500 179.060 -2.560 RESID 7 (E): CA 57.380 57.380 59.428 -2.048 RESID 7 (E): CB 26.430 26.430 29.274 -2.844 RESID 7 (E): H 8.668 8.668 8.585 0.083 RESID 8 (Q): N 120.100 120.100 117.988 2.112 RESID 8 (Q): HA 3.869 3.869 4.049 -0.180 RESID 8 (Q): C 175.700 175.700 178.790 -3.090 RESID 8 (Q): CA 55.950 55.950 58.823 -2.873 RESID 8 (Q): CB 26.810 26.810 28.680 -1.870 RESID 8 (Q): H 7.721 7.721 7.594 0.127 RESID 9 (I): N 119.600 119.600 119.055 0.545 RESID 9 (I): HA 3.712 3.712 3.948 -0.236 RESID 9 (I): C 175.100 175.100 177.840 -2.740 RESID 9 (I): CA 63.530 63.530 64.301 -0.771 RESID 9 (I): CB 35.080 35.080 37.767 -2.687 RESID 9 (I): H 8.373 8.373 7.293 1.080 RESID 10 (A): N 121.300 121.300 122.260 -0.960 RESID 10 (A): C 178.400 178.400 179.265 -0.865 RESID 10 (A): CA 52.790 52.790 55.235 -2.445 RESID 10 (A): CB 15.360 15.360 17.915 -2.555 RESID 10 (A): H 7.984 7.984 8.268 -0.284 RESID 11 (E): N 119.500 119.500 119.228 0.272 RESID 11 (E): HA 4.147 4.147 3.858 0.289 RESID 11 (E): C 177.900 177.900 179.055 -1.155 RESID 11 (E): CA 56.670 56.670 59.166 -2.497 RESID 11 (E): CB 26.500 26.500 29.167 -2.667 RESID 11 (E): H 7.779 7.779 7.749 0.030 RESID 12 (F): N 120.200 120.200 118.150 2.050 RESID 12 (F): HA 5.020 5.020 4.309 0.711 RESID 12 (F): C 176.100 176.100 177.905 -1.805 RESID 12 (F): CA 56.610 56.610 61.099 -4.489 RESID 12 (F): CB 35.280 35.280 38.811 -3.531 RESID 12 (F): H 8.562 8.562 7.703 0.859 RESID 13 (K): N 123.500 123.500 120.059 3.441 RESID 13 (K): HA 3.989 3.989 4.072 -0.083 RESID 13 (K): C 176.700 176.700 179.118 -2.418 RESID 13 (K): CA 57.520 57.520 59.773 -2.253 RESID 13 (K): CB 29.310 29.310 32.399 -3.089 RESID 13 (K): H 9.161 9.161 7.538 1.623 RESID 14 (E): N 120.400 120.400 118.340 2.060 RESID 14 (E): HA 4.125 4.125 4.159 -0.034 RESID 14 (E): C 176.800 176.800 179.018 -2.218 RESID 14 (E): CA 56.730 56.730 58.815 -2.085 RESID 14 (E): CB 26.600 26.600 29.412 -2.812 RESID 14 (E): H 7.786 7.786 8.406 -0.620 RESID 15 (A): N 122.600 122.600 121.796 0.804 RESID 15 (A): HA 4.283 4.283 3.945 0.338 RESID 15 (A): C 176.400 176.400 179.197 -2.797 RESID 15 (A): CA 52.590 52.590 54.830 -2.240 RESID 15 (A): CB 15.540 15.540 18.095 -2.555 RESID 15 (A): H 7.981 7.981 8.020 -0.039 RESID 16 (F): N 119.400 119.400 118.090 1.310 RESID 16 (F): HA 3.206 3.206 4.496 -1.290 RESID 16 (F): C 174.600 174.600 177.362 -2.762 RESID 16 (F): CA 59.360 59.360 61.877 -2.517 RESID 16 (F): CB 37.040 37.040 39.331 -2.291 RESID 16 (F): H 8.796 8.796 7.703 1.093 RESID 17 (S): N 112.600 112.600 114.538 -1.938 RESID 17 (S): HA 4.028 4.028 4.369 -0.341 RESID 17 (S): C 172.400 172.400 175.910 -3.510 RESID 17 (S): CA 58.820 58.820 61.291 -2.471 RESID 17 (S): CB 60.680 60.680 63.351 -2.671 RESID 17 (S): H 7.898 7.898 7.923 -0.025 RESID 18 (L): N 121.000 121.000 123.826 -2.826 RESID 18 (L): HA 3.995 3.995 3.915 0.080 RESID 18 (L): C 175.300 175.300 177.649 -2.349 RESID 18 (L): CA 54.490 54.490 57.753 -3.263 RESID 18 (L): CB 38.870 38.870 41.406 -2.536 RESID 18 (L): H 7.426 7.426 7.353 0.073 RESID 19 (F): N 115.200 115.200 115.557 -0.357 RESID 19 (F): C 174.100 174.100 178.143 -4.043 RESID 19 (F): CA 56.640 56.640 61.541 -4.901 RESID 19 (F): CB 38.250 38.250 38.297 -0.047 RESID 19 (F): H 7.309 7.309 7.444 -0.135 RESID 20 (D): N 117.700 117.700 118.630 -0.930 RESID 20 (D): HA 4.540 4.540 4.550 -0.010 RESID 20 (D): C 174.500 174.500 178.205 -3.705 RESID 20 (D): CA 49.720 49.720 54.689 -4.969 RESID 20 (D): CB 36.200 36.200 40.882 -4.682 RESID 20 (D): H 7.814 7.814 7.781 0.033 RESID 21 (K): N 124.400 124.400 119.209 5.191 RESID 21 (K): HA 3.954 3.954 3.917 0.037 RESID 21 (K): C 175.500 175.500 177.667 -2.167 RESID 21 (K): CA 55.890 55.890 59.033 -3.143 RESID 21 (K): CB 30.060 30.060 32.269 -2.209 RESID 21 (K): H 7.652 7.652 7.764 -0.112 RESID 22 (D): N 113.900 113.900 117.032 -3.132 RESID 22 (D): HA 4.585 4.585 4.386 0.199 RESID 22 (D): C 175.000 175.000 177.090 -2.090 RESID 22 (D): CA 50.130 50.130 55.713 -5.583 RESID 22 (D): CB 36.910 36.910 40.963 -4.053 RESID 22 (D): H 8.056 8.056 7.730 0.326 RESID 23 (G): N 109.200 109.200 108.920 0.280 RESID 23 (G): C 172.300 172.300 173.722 -1.422 RESID 23 (G): CA 44.590 44.590 44.496 0.094 RESID 23 (G): H 7.660 7.660 7.662 -0.002 RESID 24 (D): N 118.600 118.600 118.033 0.567 RESID 24 (D): HA 4.617 4.617 4.551 0.066 RESID 24 (D): C 174.200 174.200 175.732 -1.532 RESID 24 (D): CA 49.970 49.970 55.311 -5.341 RESID 24 (D): CB 35.090 35.090 41.008 -5.918 RESID 24 (D): H 8.052 8.052 8.416 -0.364 RESID 25 (G): N 113.400 113.400 107.675 5.725 RESID 25 (G): C 170.600 170.600 173.126 -2.526 RESID 25 (G): CA 43.160 43.160 44.908 -1.748 RESID 25 (G): H 10.570 10.570 7.940 2.630 RESID 26 (T): N 109.100 109.100 117.449 -8.349 RESID 26 (T): HA 5.271 5.271 4.421 0.850 RESID 26 (T): C 170.200 170.200 172.672 -2.472 RESID 26 (T): CA 57.170 57.170 62.071 -4.901 RESID 26 (T): CB 69.920 69.920 72.434 -2.514 RESID 26 (T): H 7.661 7.661 8.124 -0.463 RESID 27 (I): N 127.100 127.100 127.059 0.041 RESID 27 (I): HA 4.971 4.971 4.620 0.351 RESID 27 (I): C 173.400 173.400 174.850 -1.450 RESID 27 (I): CA 57.820 57.820 59.983 -2.163 RESID 27 (I): CB 36.720 36.720 39.243 -2.523 RESID 27 (I): H 9.766 9.766 8.163 1.603 RESID 28 (T): N 116.500 116.500 117.525 -1.025 RESID 28 (T): HA 4.802 4.802 4.990 -0.188 RESID 28 (T): C 173.900 173.900 176.044 -2.144 RESID 28 (T): CA 56.980 56.980 59.462 -2.482 RESID 28 (T): CB 69.730 69.730 72.062 -2.332 RESID 28 (T): H 8.458 8.458 8.373 0.085 RESID 29 (T): N 112.900 112.900 112.918 -0.018 RESID 29 (T): HA 4.169 4.169 4.018 0.151 RESID 29 (T): C 174.500 174.500 176.430 -1.930 RESID 29 (T): CA 63.940 63.940 66.237 -2.297 RESID 29 (T): CB 65.170 65.170 68.562 -3.392 RESID 29 (T): H 9.066 9.066 8.733 0.333 RESID 30 (K): N 120.800 120.800 121.920 -1.120 RESID 30 (K): HA 4.111 4.111 3.992 0.119 RESID 30 (K): C 177.200 177.200 179.022 -1.822 RESID 30 (K): CA 56.530 56.530 59.408 -2.878 RESID 30 (K): CB 29.960 29.960 32.212 -2.252 RESID 30 (K): H 7.664 7.664 7.698 -0.034 RESID 31 (E): N 121.400 121.400 119.190 2.210 RESID 31 (E): HA 4.065 4.065 4.010 0.055 RESID 31 (E): C 176.500 176.500 179.192 -2.692 RESID 31 (E): CA 56.580 56.580 59.069 -2.490 RESID 31 (E): CB 27.160 27.160 29.752 -2.592 RESID 31 (E): H 7.635 7.635 7.466 0.169 RESID 32 (L): N 120.600 120.600 121.026 -0.426 RESID 32 (L): HA 4.082 4.082 4.332 -0.250 RESID 32 (L): C 176.300 176.300 178.937 -2.637 RESID 32 (L): CA 55.410 55.410 57.426 -2.017 RESID 32 (L): CB 39.970 39.970 41.866 -1.896 RESID 32 (L): H 8.699 8.699 7.706 0.993 RESID 33 (G): N 105.600 105.600 104.675 0.925 RESID 33 (G): C 172.500 172.500 176.057 -3.557 RESID 33 (G): CA 45.720 45.720 47.493 -1.773 RESID 33 (G): H 8.616 8.616 8.812 -0.196 RESID 34 (T): N 118.000 118.000 119.214 -1.214 RESID 34 (T): HA 3.913 3.913 3.982 -0.069 RESID 34 (T): C 174.500 174.500 176.372 -1.872 RESID 34 (T): CA 64.250 64.250 66.603 -2.353 RESID 34 (T): CB 66.100 66.100 68.591 -2.491 RESID 34 (T): H 7.867 7.867 7.328 0.539 RESID 35 (V): N 122.100 122.100 121.336 0.764 RESID 35 (V): HA 3.458 3.458 3.635 -0.177 RESID 35 (V): C 176.500 176.500 177.320 -0.820 RESID 35 (V): CA 63.630 63.630 65.968 -2.338 RESID 35 (V): CB 28.120 28.120 31.222 -3.102 RESID 35 (V): H 7.613 7.613 7.732 -0.119 RESID 36 (M): N 118.400 118.400 117.574 0.826 RESID 36 (M): HA 4.095 4.095 4.040 0.055 RESID 36 (M): C 176.500 176.500 177.798 -1.298 RESID 36 (M): CA 56.420 56.420 57.602 -1.182 RESID 36 (M): H 8.440 8.440 7.503 0.937 RESID 37 (R): N 119.000 119.000 118.142 0.858 RESID 37 (R): HA 4.801 4.801 4.037 0.764 RESID 37 (R): C 178.500 178.500 179.358 -0.858 RESID 37 (R): CA 56.420 56.420 59.322 -2.902 RESID 37 (R): H 8.474 8.474 8.068 0.406 RESID 38 (S): N 118.800 118.800 115.115 3.685 RESID 38 (S): HA 4.380 4.380 4.265 0.115 RESID 38 (S): C 172.200 172.200 175.629 -3.429 RESID 38 (S): CA 58.930 58.930 61.547 -2.617 RESID 38 (S): CB 60.200 60.200 62.791 -2.591 RESID 38 (S): H 7.899 7.899 8.010 -0.111 RESID 39 (L): N 120.600 120.600 118.232 2.368 RESID 39 (L): HA 4.495 4.495 4.623 -0.128 RESID 39 (L): C 174.800 174.800 177.586 -2.786 RESID 39 (L): CA 51.930 51.930 53.973 -2.043 RESID 39 (L): H 7.364 7.364 7.372 -0.008 RESID 40 (G): N 106.800 106.800 109.421 -2.621 RESID 40 (G): C 171.700 171.700 174.367 -2.667 RESID 40 (G): CA 42.970 42.970 46.630 -3.660 RESID 40 (G): H 7.862 7.862 8.009 -0.147 RESID 41 (Q): N 118.400 118.400 122.522 -4.122 RESID 41 (Q): HA 4.480 4.480 4.427 0.053 RESID 41 (Q): C 171.400 171.400 173.443 -2.043 RESID 41 (Q): CA 51.890 51.890 55.294 -3.404 RESID 41 (Q): CB 28.080 28.080 31.260 -3.180 RESID 41 (Q): H 7.788 7.788 8.571 -0.783 RESID 42 (N): N 116.300 116.300 123.081 -6.781 RESID 42 (N): HA 5.193 5.193 5.385 -0.192 RESID 42 (N): CA 48.620 48.620 49.589 -0.969 RESID 42 (N): H 8.665 8.665 8.179 0.486 RESID 43 (P): HA 4.735 4.735 4.085 0.650 RESID 43 (P): C 175.100 175.100 178.157 -3.057 RESID 43 (P): CA 59.780 59.780 65.556 -5.776 RESID 43 (P): CB 29.390 29.390 31.652 -2.262 RESID 44 (T): N 112.900 112.900 113.084 -0.184 RESID 44 (T): HA 4.707 4.707 3.958 0.749 RESID 44 (T): C 172.600 172.600 176.831 -4.231 RESID 44 (T): CA 57.830 57.830 66.650 -8.820 RESID 44 (T): CB 68.490 68.490 68.338 0.152 RESID 44 (T): H 8.702 8.702 7.888 0.814 RESID 45 (E): N 120.800 120.800 120.271 0.529 RESID 45 (E): HA 3.975 3.975 4.294 -0.319 RESID 45 (E): C 176.300 176.300 178.451 -2.151 RESID 45 (E): CA 57.460 57.460 58.384 -0.924 RESID 45 (E): CB 26.420 26.420 29.530 -3.110 RESID 45 (E): H 8.789 8.789 8.581 0.208 RESID 46 (A): N 120.700 120.700 123.789 -3.089 RESID 46 (A): HA 4.089 4.089 4.050 0.039 RESID 46 (A): C 177.700 177.700 179.740 -2.040 RESID 46 (A): CA 52.410 52.410 55.338 -2.928 RESID 46 (A): CB 15.650 15.650 17.919 -2.269 RESID 46 (A): H 8.241 8.241 8.271 -0.030 RESID 47 (E): N 118.900 118.900 118.080 0.820 RESID 47 (E): HA 4.002 4.002 4.145 -0.143 RESID 47 (E): C 177.500 177.500 179.255 -1.755 RESID 47 (E): CA 56.410 56.410 58.826 -2.416 RESID 47 (E): CB 27.060 27.060 29.673 -2.613 RESID 47 (E): H 7.682 7.682 7.882 -0.200 RESID 48 (L): N 120.600 120.600 120.307 0.293 RESID 48 (L): HA 4.061 4.061 4.010 0.051 RESID 48 (L): C 175.900 175.900 178.793 -2.893 RESID 48 (L): CA 55.270 55.270 57.069 -1.799 RESID 48 (L): CB 39.740 39.740 41.691 -1.951 RESID 48 (L): H 8.169 8.169 7.479 0.690 RESID 49 (Q): N 118.200 118.200 119.543 -1.343 RESID 49 (Q): HA 3.827 3.827 3.831 -0.004 RESID 49 (Q): C 175.900 175.900 177.557 -1.657 RESID 49 (Q): CA 55.970 55.970 59.233 -3.263 RESID 49 (Q): CB 25.520 25.520 27.758 -2.238 RESID 49 (Q): H 8.179 8.179 8.692 -0.513 RESID 50 (D): N 119.900 119.900 118.810 1.090 RESID 50 (D): HA 4.383 4.383 4.411 -0.028 RESID 50 (D): C 175.900 175.900 178.644 -2.744 RESID 50 (D): CA 54.950 54.950 57.084 -2.134 RESID 50 (D): CB 37.790 37.790 40.232 -2.442 RESID 50 (D): H 8.037 8.037 7.847 0.190 RESID 51 (M): N 119.300 119.300 119.898 -0.598 RESID 51 (M): HA 4.028 4.028 4.164 -0.136 RESID 51 (M): C 176.200 176.200 178.482 -2.282 RESID 51 (M): CA 56.710 56.710 58.671 -1.961 RESID 51 (M): CB 30.570 30.570 32.695 -2.125 RESID 51 (M): H 7.855 7.855 7.279 0.576 RESID 52 (I): N 118.200 118.200 119.665 -1.465 RESID 52 (I): HA 3.489 3.489 3.489 -0.000 RESID 52 (I): C 175.100 175.100 177.967 -2.867 RESID 52 (I): CA 62.220 62.220 65.694 -3.474 RESID 52 (I): CB 39.330 39.330 37.594 1.736 RESID 52 (I): H 7.701 7.701 8.852 -1.151 RESID 53 (N): N 117.700 117.700 117.534 0.166 RESID 53 (N): HA 4.361 4.361 4.403 -0.042 RESID 53 (N): C 174.800 174.800 177.705 -2.905 RESID 53 (N): CA 53.290 53.290 55.949 -2.659 RESID 53 (N): CB 35.440 35.440 37.797 -2.357 RESID 53 (N): H 8.529 8.529 7.927 0.602 RESID 54 (E): N 116.400 116.400 120.617 -4.217 RESID 54 (E): HA 4.021 4.021 4.058 -0.037 RESID 54 (E): C 175.000 175.000 179.009 -4.009 RESID 54 (E): CA 56.240 56.240 59.416 -3.176 RESID 54 (E): CB 27.830 27.830 29.738 -1.908 RESID 54 (E): H 7.573 7.573 7.979 -0.406 RESID 55 (V): N 108.400 108.400 118.689 -10.289 RESID 55 (V): HA 4.446 4.446 3.865 0.581 RESID 55 (V): C 173.100 173.100 177.604 -4.504 RESID 55 (V): CA 58.090 58.090 65.179 -7.089 RESID 55 (V): H 7.204 7.204 7.737 -0.533 RESID 56 (D): N 126.900 126.900 119.420 7.480 RESID 56 (D): HA 4.638 4.638 4.524 0.114 RESID 56 (D): CA 51.050 51.050 54.965 -3.915 RESID 56 (D): CB 37.480 37.480 40.930 -3.450 RESID 56 (D): H 7.649 7.649 8.198 -0.549 RESID 57 (A): N 131.900 131.900 121.141 10.759 RESID 57 (A): HA 4.182 4.182 4.187 -0.005 RESID 57 (A): C 176.000 176.000 177.720 -1.720 RESID 57 (A): CA 51.690 51.690 53.228 -1.538 RESID 57 (A): CB 16.900 16.900 18.107 -1.206 RESID 57 (A): H 8.458 8.458 7.913 0.545 RESID 58 (D): N 113.800 113.800 118.556 -4.756 RESID 58 (D): HA 4.611 4.611 4.417 0.194 RESID 58 (D): C 175.200 175.200 177.098 -1.898 RESID 58 (D): CA 50.040 50.040 55.472 -5.432 RESID 58 (D): CB 37.200 37.200 40.688 -3.488 RESID 58 (D): H 8.125 8.125 7.657 0.468 RESID 59 (G): N 108.400 108.400 105.966 2.434 RESID 59 (G): C 172.500 172.500 173.382 -0.882 RESID 59 (G): CA 44.660 44.660 45.205 -0.545 RESID 59 (G): H 7.550 7.550 7.792 -0.242 RESID 60 (N): N 120.600 120.600 116.737 3.863 RESID 60 (N): HA 4.487 4.487 4.707 -0.220 RESID 60 (N): C 174.800 174.800 174.772 0.028 RESID 60 (N): CA 51.180 51.180 52.705 -1.525 RESID 60 (N): CB 37.840 37.840 39.139 -1.299 RESID 60 (N): H 8.356 8.356 8.180 0.176 RESID 61 (G): N 113.300 113.300 106.373 6.927 RESID 61 (G): C 171.100 171.100 173.806 -2.706 RESID 61 (G): CA 42.830 42.830 45.751 -2.921 RESID 61 (G): H 10.610 10.610 8.725 1.885 RESID 62 (T): N 112.900 112.900 112.066 0.834 RESID 62 (T): HA 4.756 4.756 4.994 -0.238 RESID 62 (T): C 170.500 170.500 173.312 -2.812 RESID 62 (T): CA 57.050 57.050 59.750 -2.700 RESID 62 (T): CB 69.100 69.100 72.163 -3.063 RESID 62 (T): H 8.111 8.111 7.746 0.365 RESID 63 (I): N 123.900 123.900 123.540 0.360 RESID 63 (I): HA 5.152 5.152 4.328 0.824 RESID 63 (I): C 172.900 172.900 174.387 -1.487 RESID 63 (I): CA 57.360 57.360 60.315 -2.955 RESID 63 (I): CB 36.860 36.860 41.612 -4.753 RESID 63 (I): H 8.905 8.905 8.975 -0.070 RESID 64 (D): N 128.200 128.200 126.299 1.901 RESID 64 (D): HA 5.342 5.342 4.688 0.654 RESID 64 (D): C 173.700 173.700 176.964 -3.264 RESID 64 (D): CA 49.470 49.470 54.750 -5.280 RESID 64 (D): CB 39.650 39.650 41.688 -2.038 RESID 64 (D): H 8.778 8.778 8.642 0.136 RESID 65 (F): N 118.700 118.700 120.496 -1.796 RESID 65 (F): CA 61.020 61.020 63.228 -2.208 RESID 65 (F): H 8.903 8.903 8.997 -0.094 RESID 66 (P): C 177.400 177.400 178.883 -1.483 RESID 66 (P): CA 63.960 63.960 66.159 -2.199 RESID 66 (P): CB 28.060 28.060 31.411 -3.351 RESID 67 (E): N 117.600 117.600 116.881 0.719 RESID 67 (E): C 176.100 176.100 178.610 -2.510 RESID 67 (E): CA 56.070 56.070 58.317 -2.247 RESID 67 (E): CB 26.750 26.750 29.317 -2.567 RESID 67 (E): H 7.894 7.894 8.690 -0.796 RESID 68 (F): N 123.500 123.500 123.015 0.485 RESID 68 (F): C 174.400 174.400 176.591 -2.191 RESID 68 (F): CA 58.610 58.610 61.704 -3.094 RESID 68 (F): CB 37.520 37.520 38.929 -1.409 RESID 68 (F): H 8.826 8.826 8.044 0.782 RESID 69 (L): N 119.000 119.000 118.117 0.883 RESID 69 (L): HA 3.334 3.334 3.786 -0.452 RESID 69 (L): C 176.600 176.600 179.084 -2.484 RESID 69 (L): CA 55.350 55.350 58.206 -2.856 RESID 69 (L): CB 38.180 38.180 41.541 -3.361 RESID 69 (L): H 8.321 8.321 8.186 0.135 RESID 70 (T): N 115.500 115.500 115.345 0.155 RESID 70 (T): HA 4.317 4.317 3.911 0.406 RESID 70 (T): C 173.400 173.400 176.262 -2.862 RESID 70 (T): CA 63.720 63.720 66.766 -3.046 RESID 70 (T): CB 65.630 65.630 68.522 -2.892 RESID 70 (T): H 7.476 7.476 7.593 -0.117 RESID 71 (M): N 121.700 121.700 121.521 0.179 RESID 71 (M): HA 3.758 3.758 3.989 -0.231 RESID 71 (M): C 175.600 175.600 177.766 -2.166 RESID 71 (M): CA 56.370 56.370 59.346 -2.975 RESID 71 (M): CB 30.590 30.590 32.593 -2.002 RESID 71 (M): H 7.774 7.774 8.355 -0.581 RESID 72 (M): N 116.900 116.900 117.102 -0.202 RESID 72 (M): HA 3.993 3.993 3.997 -0.004 RESID 72 (M): C 175.900 175.900 178.433 -2.533 RESID 72 (M): CA 53.200 53.200 57.141 -3.941 RESID 72 (M): CB 28.520 28.520 30.773 -2.253 RESID 72 (M): H 8.082 8.082 8.126 -0.044 RESID 73 (A): N 122.300 122.300 123.270 -0.970 RESID 73 (A): HA 4.074 4.074 3.949 0.125 RESID 73 (A): C 177.200 177.200 179.311 -2.111 RESID 73 (A): CA 51.970 51.970 55.093 -3.123 RESID 73 (A): CB 15.740 15.740 18.384 -2.644 RESID 73 (A): H 8.149 8.149 8.227 -0.078 RESID 74 (R): N 116.600 116.600 117.080 -0.480 RESID 74 (R): C 175.200 175.200 178.660 -3.460 RESID 74 (R): CA 55.560 55.560 58.781 -3.221 RESID 74 (R): CB 27.650 27.650 30.243 -2.593 RESID 74 (R): H 7.564 7.564 7.824 -0.260 RESID 75 (K): N 118.800 118.800 117.257 1.543 RESID 75 (K): HA 4.195 4.195 4.148 0.047 RESID 75 (K): C 175.100 175.100 177.559 -2.459 RESID 75 (K): CA 54.730 54.730 57.660 -2.930 RESID 75 (K): H 7.668 7.668 8.064 -0.396 RESID 76 (M): N 118.300 118.300 118.249 0.051 RESID 76 (M): HA 4.331 4.331 4.577 -0.246 RESID 76 (M): C 173.900 173.900 174.749 -0.849 RESID 76 (M): CA 54.010 54.010 52.818 1.192 RESID 76 (M): H 7.861 7.861 8.220 -0.359 RESID 77 (K): N 120.200 120.200 124.053 -3.853 RESID 77 (K): HA 4.298 4.298 4.316 -0.018 RESID 77 (K): C 173.800 173.800 176.939 -3.139 RESID 77 (K): CA 54.070 54.070 56.123 -2.053 RESID 77 (K): CB 30.370 30.370 33.635 -3.265 RESID 77 (K): H 7.797 7.797 8.429 -0.632 RESID 78 (D): N 121.400 121.400 124.339 -2.939 RESID 78 (D): HA 4.673 4.673 4.391 0.282 RESID 78 (D): C 173.900 173.900 177.577 -3.677 RESID 78 (D): CA 51.900 51.900 55.170 -3.270 RESID 78 (D): CB 38.510 38.510 41.463 -2.953 RESID 78 (D): H 8.191 8.191 8.614 -0.423 RESID 79 (T): N 114.600 114.600 109.725 4.875 RESID 79 (T): HA 4.263 4.263 4.089 0.174 RESID 79 (T): C 171.900 171.900 175.445 -3.545 RESID 79 (T): CA 59.510 59.510 65.029 -5.519 RESID 79 (T): CB 67.090 67.090 68.704 -1.614 RESID 79 (T): H 8.063 8.063 8.378 -0.315 RESID 80 (D): N 123.100 123.100 122.392 0.708 RESID 80 (D): HA 4.712 4.712 4.550 0.162 RESID 80 (D): C 173.900 173.900 178.193 -4.293 RESID 80 (D): CA 51.900 51.900 56.509 -4.609 RESID 80 (D): CB 38.670 38.670 39.527 -0.857 RESID 80 (D): H 8.423 8.423 8.653 -0.230 RESID 81 (S): N 116.900 116.900 115.827 1.073 RESID 81 (S): HA 4.498 4.498 4.184 0.314 RESID 81 (S): C 172.700 172.700 175.770 -3.070 RESID 81 (S): CA 56.360 56.360 60.867 -4.506 RESID 81 (S): CB 61.310 61.310 62.727 -1.417 RESID 81 (S): H 8.357 8.357 7.706 0.651 RESID 82 (E): N 122.800 122.800 122.755 0.045 RESID 82 (E): HA 4.128 4.128 3.811 0.317 RESID 82 (E): C 175.300 175.300 178.603 -3.303 RESID 82 (E): CA 56.270 56.270 59.710 -3.440 RESID 82 (E): CB 26.750 26.750 29.471 -2.721 RESID 82 (E): H 8.532 8.532 7.813 0.719 RESID 83 (E): N 119.400 119.400 117.233 2.167 RESID 83 (E): HA 4.034 4.034 4.137 -0.103 RESID 83 (E): C 176.000 176.000 179.000 -3.000 RESID 83 (E): CA 57.070 57.070 58.890 -1.820 RESID 83 (E): H 8.365 8.365 7.698 0.667 RESID 84 (E): N 118.700 118.700 119.516 -0.816 RESID 84 (E): HA 4.147 4.147 4.124 0.023 RESID 84 (E): C 177.000 177.000 179.358 -2.358 RESID 84 (E): CA 56.670 56.670 58.647 -1.977 RESID 84 (E): CB 26.800 26.800 29.593 -2.793 RESID 84 (E): H 8.073 8.073 7.481 0.592 RESID 85 (I): N 122.200 122.200 119.527 2.673 RESID 85 (I): HA 3.994 3.994 3.630 0.364 RESID 85 (I): C 175.300 175.300 177.637 -2.337 RESID 85 (I): CA 62.130 62.130 63.908 -1.778 RESID 85 (I): CB 34.500 34.500 37.322 -2.822 RESID 85 (I): H 8.043 8.043 8.762 -0.719 RESID 86 (R): N 121.700 121.700 120.076 1.624 RESID 86 (R): C 176.700 176.700 178.960 -2.260 RESID 86 (R): CA 57.360 57.360 59.878 -2.518 RESID 86 (R): CB 27.050 27.050 29.747 -2.697 RESID 86 (R): H 8.415 8.415 7.774 0.641 RESID 87 (E): N 118.600 118.600 119.629 -1.029 RESID 87 (E): HA 4.109 4.109 4.159 -0.050 RESID 87 (E): C 175.900 175.900 177.789 -1.889 RESID 87 (E): CA 56.430 56.430 58.865 -2.435 RESID 87 (E): CB 26.550 26.550 29.320 -2.770 RESID 87 (E): H 8.056 8.056 7.833 0.223 RESID 88 (A): N 122.000 122.000 120.897 1.103 RESID 88 (A): HA 4.218 4.218 4.219 -0.001 RESID 88 (A): C 176.600 176.600 179.136 -2.536 RESID 88 (A): CA 52.450 52.450 54.055 -1.605 RESID 88 (A): CB 15.300 15.300 18.054 -2.754 RESID 88 (A): H 7.934 7.934 7.477 0.457 RESID 89 (F): N 118.900 118.900 120.680 -1.780 RESID 89 (F): HA 3.151 3.151 4.202 -1.051 RESID 89 (F): C 173.800 173.800 177.288 -3.488 RESID 89 (F): CA 59.500 59.500 61.693 -2.193 RESID 89 (F): CB 36.370 36.370 39.075 -2.705 RESID 89 (F): H 8.537 8.537 7.864 0.673 RESID 90 (R): N 115.600 115.600 118.832 -3.232 RESID 90 (R): HA 3.864 3.864 3.726 0.138 RESID 90 (R): C 175.500 175.500 177.956 -2.456 RESID 90 (R): CA 56.110 56.110 59.265 -3.155 RESID 90 (R): CB 27.650 27.650 30.109 -2.459 RESID 90 (R): H 7.656 7.656 7.836 -0.180 RESID 91 (V): N 118.300 118.300 118.064 0.236 RESID 91 (V): HA 3.487 3.487 3.771 -0.284 RESID 91 (V): C 174.700 174.700 178.382 -3.682 RESID 91 (V): CA 63.010 63.010 65.930 -2.920 RESID 91 (V): H 7.496 7.496 7.419 0.077 RESID 92 (F): N 116.300 116.300 119.403 -3.103 RESID 92 (F): C 174.300 174.300 176.038 -1.738 RESID 92 (F): CA 57.410 57.410 60.853 -3.443 RESID 92 (F): CB 37.620 37.620 39.612 -1.992 RESID 92 (F): H 7.460 7.460 8.630 -1.170 RESID 93 (D): N 116.900 116.900 117.974 -1.074 RESID 93 (D): HA 4.504 4.504 4.721 -0.217 RESID 93 (D): C 174.900 174.900 175.671 -0.771 RESID 93 (D): CA 49.540 49.540 52.542 -3.002 RESID 93 (D): H 7.821 7.821 8.119 -0.298 RESID 94 (K): N 125.900 125.900 123.793 2.107 RESID 94 (K): HA 3.888 3.888 4.108 -0.220 RESID 94 (K): C 175.700 175.700 177.519 -1.819 RESID 94 (K): CA 56.410 56.410 58.451 -2.041 RESID 94 (K): CB 30.170 30.170 32.646 -2.476 RESID 94 (K): H 7.689 7.689 8.237 -0.548 RESID 95 (D): N 114.000 114.000 116.999 -2.999 RESID 95 (D): HA 4.554 4.554 4.377 0.177 RESID 95 (D): C 175.100 175.100 177.913 -2.813 RESID 95 (D): CA 50.320 50.320 55.554 -5.234 RESID 95 (D): CB 36.990 36.990 40.128 -3.138 RESID 95 (D): H 8.179 8.179 8.205 -0.026 RESID 96 (G): N 109.300 109.300 109.865 -0.565 RESID 96 (G): C 172.500 172.500 175.638 -3.138 RESID 96 (G): CA 44.500 44.500 46.644 -2.144 RESID 96 (G): H 7.765 7.765 8.408 -0.643 RESID 97 (N): N 119.600 119.600 122.972 -3.372 RESID 97 (N): HA 4.644 4.644 4.604 0.040 RESID 97 (N): C 173.400 173.400 174.934 -1.534 RESID 97 (N): CA 50.070 50.070 54.034 -3.964 RESID 97 (N): CB 35.520 35.520 38.929 -3.409 RESID 97 (N): H 8.302 8.302 8.547 -0.245 RESID 98 (G): N 113.000 113.000 105.484 7.516 RESID 98 (G): C 169.800 169.800 171.957 -2.157 RESID 98 (G): CA 42.510 42.510 43.538 -1.028 RESID 98 (G): H 10.620 10.620 7.390 3.230 RESID 99 (Y): N 115.900 115.900 117.135 -1.235 RESID 99 (Y): HA 5.036 5.036 4.837 0.199 RESID 99 (Y): C 171.900 171.900 175.694 -3.794 RESID 99 (Y): CA 53.390 53.390 56.172 -2.782 RESID 99 (Y): CB 40.530 40.530 40.775 -0.245 RESID 99 (Y): H 7.597 7.597 7.731 -0.134 RESID 100 (I): N 127.400 127.400 122.871 4.529 RESID 100 (I): HA 4.779 4.779 4.232 0.547 RESID 100 (I): C 172.900 172.900 176.496 -3.596 RESID 100 (I): CA 57.660 57.660 61.643 -3.983 RESID 100 (I): CB 35.950 35.950 38.533 -2.583 RESID 100 (I): H 10.120 10.120 8.388 1.732 RESID 101 (S): N 123.800 123.800 123.012 0.788 RESID 101 (S): C 172.600 172.600 175.766 -3.166 RESID 101 (S): CA 53.180 53.180 56.814 -3.634 RESID 101 (S): CB 63.970 63.970 65.593 -1.623 RESID 101 (S): H 8.944 8.944 8.201 0.743 RESID 102 (A): N 122.900 122.900 124.049 -1.149 RESID 102 (A): HA 3.914 3.914 4.055 -0.141 RESID 102 (A): C 176.700 176.700 179.059 -2.359 RESID 102 (A): CA 53.300 53.300 55.276 -1.976 RESID 102 (A): CB 15.450 15.450 18.242 -2.792 RESID 102 (A): H 9.178 9.178 9.066 0.112 RESID 103 (A): N 118.400 118.400 121.818 -3.418 RESID 103 (A): C 178.700 178.700 179.862 -1.162 RESID 103 (A): CA 52.550 52.550 54.884 -2.334 RESID 103 (A): CB 15.880 15.880 18.313 -2.433 RESID 103 (A): H 8.205 8.205 7.854 0.351 RESID 104 (E): N 119.700 119.700 118.562 1.138 RESID 104 (E): C 176.600 176.600 178.995 -2.395 RESID 104 (E): CA 56.640 56.640 58.908 -2.268 RESID 104 (E): CB 26.640 26.640 29.636 -2.996 RESID 104 (E): H 7.835 7.835 7.723 0.112 RESID 105 (L): N 121.000 121.000 121.263 -0.263 RESID 105 (L): HA 4.099 4.099 4.053 0.046 RESID 105 (L): C 175.800 175.800 178.110 -2.310 RESID 105 (L): CA 55.660 55.660 57.906 -2.246 RESID 105 (L): CB 34.560 34.560 41.947 -7.387 RESID 105 (L): H 8.571 8.571 8.212 0.359 RESID 106 (R): N 117.500 117.500 118.811 -1.311 RESID 106 (R): C 176.000 176.000 178.092 -2.092 RESID 106 (R): CA 57.230 57.230 60.094 -2.865 RESID 106 (R): H 8.522 8.522 7.891 0.631 RESID 107 (H): N 119.000 119.000 118.066 0.934 RESID 107 (H): HA 4.286 4.286 4.320 -0.034 RESID 107 (H): C 174.900 174.900 177.599 -2.699 RESID 107 (H): CA 57.090 57.090 59.707 -2.617 RESID 107 (H): H 7.889 7.889 7.743 0.146 RESID 108 (V): N 118.900 118.900 119.678 -0.778 RESID 108 (V): HA 3.485 3.485 3.647 -0.162 RESID 108 (V): C 175.400 175.400 178.153 -2.753 RESID 108 (V): CA 63.520 63.520 66.422 -2.902 RESID 108 (V): CB 29.200 29.200 31.454 -2.254 RESID 108 (V): H 7.958 7.958 7.504 0.454 RESID 109 (M): N 116.400 116.400 118.156 -1.756 RESID 109 (M): HA 4.331 4.331 4.213 0.118 RESID 109 (M): C 176.000 176.000 178.786 -2.786 RESID 109 (M): CA 54.910 54.910 57.765 -2.855 RESID 109 (M): CB 28.750 28.750 31.211 -2.461 RESID 109 (M): H 8.247 8.247 8.477 -0.230 RESID 110 (T): N 114.900 114.900 115.590 -0.690 RESID 110 (T): HA 4.152 4.152 4.240 -0.088 RESID 110 (T): C 175.000 175.000 175.961 -0.961 RESID 110 (T): CA 63.270 63.270 65.858 -2.588 RESID 110 (T): CB 66.230 66.230 68.387 -2.157 RESID 110 (T): H 8.125 8.125 8.191 -0.066 RESID 111 (N): N 122.200 122.200 117.911 4.289 RESID 111 (N): HA 4.437 4.437 4.458 -0.021 RESID 111 (N): C 173.700 173.700 177.590 -3.890 RESID 111 (N): CA 53.070 53.070 55.240 -2.170 RESID 111 (N): CB 35.820 35.820 38.461 -2.641 RESID 111 (N): H 7.867 7.867 7.492 0.375 RESID 112 (L): N 119.100 119.100 119.105 -0.005 RESID 112 (L): HA 4.333 4.333 4.101 0.232 RESID 112 (L): C 174.700 174.700 176.907 -2.207 RESID 112 (L): CA 52.760 52.760 56.565 -3.805 RESID 112 (L): CB 39.450 39.450 42.699 -3.248 RESID 112 (L): H 7.850 7.850 7.301 0.549 RESID 113 (G): N 106.800 106.800 103.985 2.815 RESID 113 (G): C 171.700 171.700 172.171 -0.471 RESID 113 (G): CA 42.790 42.790 45.061 -2.271 RESID 113 (G): H 7.830 7.830 7.471 0.359 RESID 114 (E): N 120.600 120.600 119.214 1.386 RESID 114 (E): HA 4.400 4.400 4.650 -0.250 RESID 114 (E): C 172.800 172.800 177.180 -4.380 RESID 114 (E): CA 52.670 52.670 56.070 -3.400 RESID 114 (E): CB 27.960 27.960 30.517 -2.557 RESID 114 (E): H 7.914 7.914 8.683 -0.769 RESID 115 (K): N 124.000 124.000 120.099 3.901 RESID 115 (K): HA 4.357 4.357 4.144 0.213 RESID 115 (K): C 173.000 173.000 176.625 -3.625 RESID 115 (K): CA 53.020 53.020 58.328 -5.308 RESID 115 (K): CB 29.410 29.410 32.737 -3.328 RESID 115 (K): H 8.505 8.505 8.414 0.091 RESID 116 (L): N 125.000 125.000 117.202 7.798 RESID 116 (L): HA 4.759 4.759 4.658 0.101 RESID 116 (L): C 175.300 175.300 176.808 -1.508 RESID 116 (L): CA 51.420 51.420 53.215 -1.795 RESID 116 (L): CB 42.110 42.110 43.686 -1.576 RESID 116 (L): H 8.076 8.076 7.701 0.375 RESID 117 (T): N 114.500 114.500 109.923 4.577 RESID 117 (T): HA 4.453 4.453 4.272 0.181 RESID 117 (T): C 172.800 172.800 174.269 -1.469 RESID 117 (T): CA 57.970 57.970 61.665 -3.695 RESID 117 (T): CB 68.610 68.610 69.957 -1.347 RESID 117 (T): H 9.116 9.116 8.216 0.900 RESID 118 (D): N 121.000 121.000 119.483 1.517 RESID 118 (D): HA 4.196 4.196 4.622 -0.426 RESID 118 (D): C 175.900 175.900 177.683 -1.783 RESID 118 (D): CA 55.360 55.360 56.609 -1.249 RESID 118 (D): CB 37.110 37.110 40.959 -3.849 RESID 118 (D): H 8.847 8.847 8.664 0.183 RESID 119 (E): N 119.100 119.100 119.679 -0.579 RESID 119 (E): HA 4.070 4.070 4.418 -0.348 RESID 119 (E): C 176.500 176.500 177.539 -1.039 RESID 119 (E): CA 57.280 57.280 58.721 -1.441 RESID 119 (E): CB 26.430 26.430 29.593 -3.163 RESID 119 (E): H 8.626 8.626 8.477 0.149 RESID 120 (E): N 120.500 120.500 118.536 1.964 RESID 120 (E): HA 3.990 3.990 4.063 -0.073 RESID 120 (E): C 177.400 177.400 178.687 -1.287 RESID 120 (E): CA 56.590 56.590 59.401 -2.811 RESID 120 (E): CB 27.790 27.790 28.111 -0.321 RESID 120 (E): H 7.724 7.724 8.893 -1.169 RESID 121 (V): N 121.100 121.100 115.276 5.824 RESID 121 (V): HA 3.587 3.587 3.837 -0.250 RESID 121 (V): C 174.600 174.600 177.605 -3.005 RESID 121 (V): CA 64.310 64.310 65.385 -1.075 RESID 121 (V): CB 28.380 28.380 31.059 -2.679 RESID 121 (V): H 8.062 8.062 7.859 0.203 RESID 122 (D): N 119.600 119.600 121.379 -1.779 RESID 122 (D): HA 4.309 4.309 4.348 -0.039 RESID 122 (D): C 176.500 176.500 178.076 -1.576 RESID 122 (D): CA 55.000 55.000 57.268 -2.268 RESID 122 (D): CB 37.900 37.900 40.295 -2.395 RESID 122 (D): H 8.007 8.007 7.924 0.083 RESID 123 (E): N 119.300 119.300 117.408 1.892 RESID 123 (E): HA 3.998 3.998 4.290 -0.292 RESID 123 (E): C 175.400 175.400 178.258 -2.858 RESID 123 (E): CA 56.660 56.660 57.836 -1.175 RESID 123 (E): CB 26.790 26.790 30.383 -3.592 RESID 123 (E): H 7.967 7.967 8.245 -0.278 RESID 124 (M): N 119.600 119.600 120.699 -1.099 RESID 124 (M): HA 4.033 4.033 4.191 -0.158 RESID 124 (M): C 176.500 176.500 178.354 -1.854 RESID 124 (M): CA 56.970 56.970 58.236 -1.266 RESID 124 (M): CB 30.470 30.470 32.501 -2.030 RESID 124 (M): H 7.789 7.789 8.388 -0.599 RESID 125 (I): N 118.500 118.500 116.725 1.775 RESID 125 (I): HA 3.499 3.499 3.759 -0.260 RESID 125 (I): C 174.600 174.600 177.455 -2.855 RESID 125 (I): CA 61.190 61.190 63.666 -2.476 RESID 125 (I): CB 33.510 33.510 37.437 -3.927 RESID 125 (I): H 7.940 7.940 7.974 -0.034 RESID 126 (R): N 118.300 118.300 119.743 -1.443 RESID 126 (R): HA 4.008 4.008 4.059 -0.051 RESID 126 (R): C 176.800 176.800 178.329 -1.529 RESID 126 (R): CA 57.100 57.100 59.416 -2.316 RESID 126 (R): CB 27.570 27.570 30.389 -2.819 RESID 126 (R): H 8.168 8.168 7.338 0.830 RESID 127 (E): N 116.300 116.300 119.398 -3.098 RESID 127 (E): HA 3.983 3.983 4.207 -0.224 RESID 127 (E): C 174.700 174.700 177.481 -2.781 RESID 127 (E): CA 55.880 55.880 58.202 -2.322 RESID 127 (E): CB 26.940 26.940 29.574 -2.634 RESID 127 (E): H 7.918 7.918 7.816 0.102 RESID 128 (A): N 119.100 119.100 120.283 -1.183 RESID 128 (A): HA 4.418 4.418 4.171 0.247 RESID 128 (A): CA 49.510 49.510 53.754 -4.244 RESID 128 (A): CB 18.740 18.740 18.853 -0.113 RESID 128 (A): H 7.354 7.354 7.602 -0.248 RESID 129 (D): N 117.400 117.400 117.458 -0.058 RESID 129 (D): HA 4.502 4.502 4.642 -0.140 RESID 129 (D): C 173.400 173.400 177.131 -3.731 RESID 129 (D): CA 51.410 51.410 53.027 -1.617 RESID 129 (D): CB 37.700 37.700 42.038 -4.338 RESID 129 (D): H 7.871 7.871 7.665 0.206 RESID 130 (I): N 128.000 128.000 121.652 6.348 RESID 130 (I): HA 3.917 3.917 3.920 -0.003 RESID 130 (I): C 175.300 175.300 176.714 -1.414 RESID 130 (I): CA 60.710 60.710 62.915 -2.205 RESID 130 (I): CB 35.810 35.810 37.498 -1.688 RESID 130 (I): H 8.384 8.384 8.481 -0.097 RESID 131 (D): N 116.800 116.800 119.968 -3.168 RESID 131 (D): HA 4.550 4.550 4.475 0.075 RESID 131 (D): C 175.600 175.600 177.555 -1.955 RESID 131 (D): CA 51.220 51.220 55.837 -4.617 RESID 131 (D): CB 37.230 37.230 41.294 -4.064 RESID 131 (D): H 8.281 8.281 7.937 0.344 RESID 132 (G): N 108.500 108.500 107.443 1.057 RESID 132 (G): C 172.600 172.600 175.153 -2.553 RESID 132 (G): CA 44.850 44.850 46.064 -1.214 RESID 132 (G): H 7.575 7.575 8.262 -0.687 RESID 133 (D): N 120.800 120.800 119.475 1.325 RESID 133 (D): HA 4.464 4.464 4.583 -0.119 RESID 133 (D): C 174.900 174.900 177.123 -2.223 RESID 133 (D): CA 50.990 50.990 53.019 -2.029 RESID 133 (D): CB 37.590 37.590 40.926 -3.336 RESID 133 (D): H 8.326 8.326 7.737 0.589 RESID 134 (G): N 112.900 112.900 109.443 3.457 RESID 134 (G): C 170.200 170.200 172.508 -2.308 RESID 134 (G): CA 43.050 43.050 45.548 -2.498 RESID 134 (G): H 10.310 10.310 7.818 2.492 RESID 135 (Q): N 115.400 115.400 120.748 -5.348 RESID 135 (Q): HA 4.860 4.860 5.212 -0.352 RESID 135 (Q): C 172.100 172.100 173.638 -1.538 RESID 135 (Q): CA 50.530 50.530 54.178 -3.648 RESID 135 (Q): CB 30.020 30.020 32.886 -2.866 RESID 135 (Q): H 7.937 7.937 8.052 -0.115 RESID 136 (V): N 125.500 125.500 122.539 2.961 RESID 136 (V): HA 5.190 5.190 4.659 0.531 RESID 136 (V): C 173.200 173.200 174.479 -1.279 RESID 136 (V): CA 59.100 59.100 60.600 -1.500 RESID 136 (V): CB 30.920 30.920 34.800 -3.880 RESID 136 (V): H 9.112 9.112 8.676 0.436 RESID 137 (N): N 129.000 129.000 122.625 6.375 RESID 137 (N): HA 5.232 5.232 5.277 -0.045 RESID 137 (N): C 172.200 172.200 174.852 -2.652 RESID 137 (N): CA 48.460 48.460 51.859 -3.399 RESID 137 (N): CB 35.690 35.690 41.816 -6.126 RESID 137 (N): H 9.509 9.509 8.235 1.274 RESID 138 (Y): N 118.400 118.400 123.031 -4.631 RESID 138 (Y): HA 3.424 3.424 4.310 -0.886 RESID 138 (Y): C 173.500 173.500 177.147 -3.647 RESID 138 (Y): CA 60.030 60.030 63.013 -2.983 RESID 138 (Y): H 8.420 8.420 9.313 -0.893 RESID 139 (E): N 118.400 118.400 118.329 0.071 RESID 139 (E): HA 3.641 3.641 3.902 -0.261 RESID 139 (E): C 177.900 177.900 179.054 -1.154 RESID 139 (E): CA 57.740 57.740 60.081 -2.341 RESID 139 (E): CB 26.390 26.390 28.774 -2.384 RESID 139 (E): H 8.066 8.066 8.958 -0.892 RESID 140 (E): N 119.900 119.900 119.400 0.500 RESID 140 (E): C 176.700 176.700 178.738 -2.038 RESID 140 (E): CA 55.900 55.900 58.646 -2.746 RESID 140 (E): CB 27.200 27.200 29.262 -2.062 RESID 140 (E): H 8.728 8.728 8.407 0.321 RESID 141 (F): N 124.600 124.600 120.767 3.833 RESID 141 (F): HA 3.984 3.984 4.093 -0.109 RESID 141 (F): C 174.200 174.200 177.480 -3.280 RESID 141 (F): CA 58.960 58.960 62.211 -3.251 RESID 141 (F): CB 37.270 37.270 38.700 -1.430 RESID 141 (F): H 8.920 8.920 8.430 0.490 RESID 142 (V): N 119.300 119.300 117.865 1.435 RESID 142 (V): HA 3.121 3.121 3.488 -0.367 RESID 142 (V): C 176.900 176.900 177.442 -0.542 RESID 142 (V): CA 64.430 64.430 66.531 -2.101 RESID 142 (V): H 8.536 8.536 7.259 1.277 RESID 143 (Q): N 118.200 118.200 117.539 0.661 RESID 143 (Q): HA 3.851 3.851 3.990 -0.139 RESID 143 (Q): C 175.300 175.300 178.882 -3.582 RESID 143 (Q): CA 56.260 56.260 57.954 -1.694 RESID 143 (Q): H 7.404 7.404 7.426 -0.022 RESID 144 (M): N 119.400 119.400 118.990 0.410 RESID 144 (M): HA 4.107 4.107 4.163 -0.056 RESID 144 (M): C 175.400 175.400 176.537 -1.137 RESID 144 (M): CA 55.500 55.500 58.178 -2.678 RESID 144 (M): CB 30.460 30.460 33.284 -2.824 RESID 144 (M): H 7.878 7.878 7.879 -0.001 RESID 145 (M): N 115.000 115.000 117.010 -2.010 RESID 145 (M): HA 4.281 4.281 4.645 -0.364 RESID 145 (M): C 174.900 174.900 174.744 0.156 RESID 145 (M): CA 52.740 52.740 55.279 -2.539 RESID 145 (M): H 7.852 7.852 7.426 0.426 RESID 146 (T): N 111.100 111.100 117.391 -6.291 RESID 146 (T): HA 4.306 4.306 4.441 -0.135 RESID 146 (T): C 171.600 171.600 173.516 -1.916 RESID 146 (T): CA 59.830 59.830 61.620 -1.790 RESID 146 (T): CB 67.510 67.510 69.223 -1.713 RESID 146 (T): H 7.571 7.571 8.405 -0.834 RESID 147 (A): N 126.300 126.300 126.624 -0.324 RESID 147 (A): HA 4.300 4.300 4.095 0.205 RESID 147 (A): C 174.000 174.000 176.527 -2.527 RESID 147 (A): CA 50.190 50.190 54.071 -3.881 RESID 147 (A): CB 16.480 16.480 19.483 -3.003 RESID 147 (A): H 7.723 7.723 7.803 -0.080 N HA C CA CB H RESID 3 (Q): ----- 0.119 -2.982 -3.523 -2.415 -0.294 RESID 4 (L): 1.707 -0.216 -0.861 -2.419 -2.583 0.628 RESID 5 (T): -2.961 0.091 -1.990 -2.026 -3.486 0.231 RESID 6 (E): -2.039 -0.050 -1.512 -2.354 -3.199 -0.005 RESID 7 (E): 0.712 0.104 -2.560 -2.048 -2.844 0.083 RESID 8 (Q): 2.112 -0.180 -3.090 -2.873 -1.870 0.127 RESID 9 (I): 0.545 -0.236 -2.740 -0.771 -2.687 1.080 RESID 10 (A): -0.960 ----- -0.865 -2.445 -2.555 -0.284 RESID 11 (E): 0.272 0.289 -1.155 -2.497 -2.667 0.030 RESID 12 (F): 2.050 0.711 -1.805 -4.489 -3.531 0.859 RESID 13 (K): 3.441 -0.083 -2.418 -2.253 -3.089 1.623 RESID 14 (E): 2.060 -0.034 -2.218 -2.085 -2.812 -0.620 RESID 15 (A): 0.804 0.338 -2.797 -2.240 -2.555 -0.039 RESID 16 (F): 1.310 -1.290 -2.762 -2.517 -2.291 1.093 RESID 17 (S): -1.938 -0.341 -3.510 -2.471 -2.671 -0.025 RESID 18 (L): -2.826 0.080 -2.349 -3.263 -2.536 0.073 RESID 19 (F): -0.357 ----- -4.043 -4.901 -0.047 -0.135 RESID 20 (D): -0.930 -0.010 -3.705 -4.969 -4.682 0.033 RESID 21 (K): 5.191 0.037 -2.167 -3.143 -2.209 -0.112 RESID 22 (D): -3.132 0.199 -2.090 -5.583 -4.053 0.326 RESID 23 (G): 0.280 ----- -1.422 0.094 ----- -0.002 RESID 24 (D): 0.567 0.066 -1.532 -5.341 -5.918 -0.364 RESID 25 (G): 5.725 ----- -2.526 -1.748 ----- 2.630 RESID 26 (T): -8.349 0.850 -2.472 -4.901 -2.514 -0.463 RESID 27 (I): 0.041 0.351 -1.450 -2.163 -2.523 1.603 RESID 28 (T): -1.025 -0.188 -2.144 -2.482 -2.332 0.085 RESID 29 (T): -0.018 0.151 -1.930 -2.297 -3.392 0.333 RESID 30 (K): -1.120 0.119 -1.822 -2.878 -2.252 -0.034 RESID 31 (E): 2.210 0.055 -2.692 -2.490 -2.592 0.169 RESID 32 (L): -0.426 -0.250 -2.637 -2.017 -1.896 0.993 RESID 33 (G): 0.925 ----- -3.557 -1.773 ----- -0.196 RESID 34 (T): -1.214 -0.069 -1.872 -2.353 -2.491 0.539 RESID 35 (V): 0.764 -0.177 -0.820 -2.338 -3.102 -0.119 RESID 36 (M): 0.826 0.055 -1.298 -1.182 ----- 0.937 RESID 37 (R): 0.858 0.764 -0.858 -2.902 ----- 0.406 RESID 38 (S): 3.685 0.115 -3.429 -2.617 -2.591 -0.111 RESID 39 (L): 2.368 -0.128 -2.786 -2.043 ----- -0.008 RESID 40 (G): -2.621 ----- -2.667 -3.660 ----- -0.147 RESID 41 (Q): -4.122 0.053 -2.043 -3.404 -3.180 -0.783 RESID 42 (N): -6.781 -0.192 ----- -0.969 ----- 0.486 RESID 43 (P): ----- 0.650 -3.057 -5.776 -2.262 ----- RESID 44 (T): -0.184 0.749 -4.231 -8.820 0.152 0.814 RESID 45 (E): 0.529 -0.319 -2.151 -0.924 -3.110 0.208 RESID 46 (A): -3.089 0.039 -2.040 -2.928 -2.269 -0.030 RESID 47 (E): 0.820 -0.143 -1.755 -2.416 -2.613 -0.200 RESID 48 (L): 0.293 0.051 -2.893 -1.799 -1.951 0.690 RESID 49 (Q): -1.343 -0.004 -1.657 -3.263 -2.238 -0.513 RESID 50 (D): 1.090 -0.028 -2.744 -2.134 -2.442 0.190 RESID 51 (M): -0.598 -0.136 -2.282 -1.961 -2.125 0.576 RESID 52 (I): -1.465 -0.000 -2.867 -3.474 1.736 -1.151 RESID 53 (N): 0.166 -0.042 -2.905 -2.659 -2.357 0.602 RESID 54 (E): -4.217 -0.037 -4.009 -3.176 -1.908 -0.406 RESID 55 (V): -10.289 0.581 -4.504 -7.089 ----- -0.533 RESID 56 (D): 7.480 0.114 ----- -3.915 -3.450 -0.549 RESID 57 (A): 10.759 -0.005 -1.720 -1.538 -1.206 0.545 RESID 58 (D): -4.756 0.194 -1.898 -5.432 -3.488 0.468 RESID 59 (G): 2.434 ----- -0.882 -0.545 ----- -0.242 RESID 60 (N): 3.863 -0.220 0.028 -1.525 -1.299 0.176 RESID 61 (G): 6.927 ----- -2.706 -2.921 ----- 1.885 RESID 62 (T): 0.834 -0.238 -2.812 -2.700 -3.063 0.365 RESID 63 (I): 0.360 0.824 -1.487 -2.955 -4.753 -0.070 RESID 64 (D): 1.901 0.654 -3.264 -5.280 -2.038 0.136 RESID 65 (F): -1.796 ----- ----- -2.208 ----- -0.094 RESID 66 (P): ----- ----- -1.483 -2.199 -3.351 ----- RESID 67 (E): 0.719 ----- -2.510 -2.247 -2.567 -0.796 RESID 68 (F): 0.485 ----- -2.191 -3.094 -1.409 0.782 RESID 69 (L): 0.883 -0.452 -2.484 -2.856 -3.361 0.135 RESID 70 (T): 0.155 0.406 -2.862 -3.046 -2.892 -0.117 RESID 71 (M): 0.179 -0.231 -2.166 -2.975 -2.002 -0.581 RESID 72 (M): -0.202 -0.004 -2.533 -3.941 -2.253 -0.044 RESID 73 (A): -0.970 0.125 -2.111 -3.123 -2.644 -0.078 RESID 74 (R): -0.480 ----- -3.460 -3.221 -2.593 -0.260 RESID 75 (K): 1.543 0.047 -2.459 -2.930 ----- -0.396 RESID 76 (M): 0.051 -0.246 -0.849 1.192 ----- -0.359 RESID 77 (K): -3.853 -0.018 -3.139 -2.053 -3.265 -0.632 RESID 78 (D): -2.939 0.282 -3.677 -3.270 -2.953 -0.423 RESID 79 (T): 4.875 0.174 -3.545 -5.519 -1.614 -0.315 RESID 80 (D): 0.708 0.162 -4.293 -4.609 -0.857 -0.230 RESID 81 (S): 1.073 0.314 -3.070 -4.506 -1.417 0.651 RESID 82 (E): 0.045 0.317 -3.303 -3.440 -2.721 0.719 RESID 83 (E): 2.167 -0.103 -3.000 -1.820 ----- 0.667 RESID 84 (E): -0.816 0.023 -2.358 -1.977 -2.793 0.592 RESID 85 (I): 2.673 0.364 -2.337 -1.778 -2.822 -0.719 RESID 86 (R): 1.624 ----- -2.260 -2.518 -2.697 0.641 RESID 87 (E): -1.029 -0.050 -1.889 -2.435 -2.770 0.223 RESID 88 (A): 1.103 -0.001 -2.536 -1.605 -2.754 0.457 RESID 89 (F): -1.780 -1.051 -3.488 -2.193 -2.705 0.673 RESID 90 (R): -3.232 0.138 -2.456 -3.155 -2.459 -0.180 RESID 91 (V): 0.236 -0.284 -3.682 -2.920 ----- 0.077 RESID 92 (F): -3.103 ----- -1.738 -3.443 -1.992 -1.170 RESID 93 (D): -1.074 -0.217 -0.771 -3.002 ----- -0.298 RESID 94 (K): 2.107 -0.220 -1.819 -2.041 -2.476 -0.548 RESID 95 (D): -2.999 0.177 -2.813 -5.234 -3.138 -0.026 RESID 96 (G): -0.565 ----- -3.138 -2.144 ----- -0.643 RESID 97 (N): -3.372 0.040 -1.534 -3.964 -3.409 -0.245 RESID 98 (G): 7.516 ----- -2.157 -1.028 ----- 3.230 RESID 99 (Y): -1.235 0.199 -3.794 -2.782 -0.245 -0.134 RESID 100 (I): 4.529 0.547 -3.596 -3.983 -2.583 1.732 RESID 101 (S): 0.788 ----- -3.166 -3.634 -1.623 0.743 RESID 102 (A): -1.149 -0.141 -2.359 -1.976 -2.792 0.112 RESID 103 (A): -3.418 ----- -1.162 -2.334 -2.433 0.351 RESID 104 (E): 1.138 ----- -2.395 -2.268 -2.996 0.112 RESID 105 (L): -0.263 0.046 -2.310 -2.246 -7.387 0.359 RESID 106 (R): -1.311 ----- -2.092 -2.865 ----- 0.631 RESID 107 (H): 0.934 -0.034 -2.699 -2.617 ----- 0.146 RESID 108 (V): -0.778 -0.162 -2.753 -2.902 -2.254 0.454 RESID 109 (M): -1.756 0.118 -2.786 -2.855 -2.461 -0.230 RESID 110 (T): -0.690 -0.088 -0.961 -2.588 -2.157 -0.066 RESID 111 (N): 4.289 -0.021 -3.890 -2.170 -2.641 0.375 RESID 112 (L): -0.005 0.232 -2.207 -3.805 -3.248 0.549 RESID 113 (G): 2.815 ----- -0.471 -2.271 ----- 0.359 RESID 114 (E): 1.386 -0.250 -4.380 -3.400 -2.557 -0.769 RESID 115 (K): 3.901 0.213 -3.625 -5.308 -3.328 0.091 RESID 116 (L): 7.798 0.101 -1.508 -1.795 -1.576 0.375 RESID 117 (T): 4.577 0.181 -1.469 -3.695 -1.347 0.900 RESID 118 (D): 1.517 -0.426 -1.783 -1.249 -3.849 0.183 RESID 119 (E): -0.579 -0.348 -1.039 -1.441 -3.163 0.149 RESID 120 (E): 1.964 -0.073 -1.287 -2.811 -0.321 -1.169 RESID 121 (V): 5.824 -0.250 -3.005 -1.075 -2.679 0.203 RESID 122 (D): -1.779 -0.039 -1.576 -2.268 -2.395 0.083 RESID 123 (E): 1.892 -0.292 -2.858 -1.175 -3.592 -0.278 RESID 124 (M): -1.099 -0.158 -1.854 -1.266 -2.030 -0.599 RESID 125 (I): 1.775 -0.260 -2.855 -2.476 -3.927 -0.034 RESID 126 (R): -1.443 -0.051 -1.529 -2.316 -2.819 0.830 RESID 127 (E): -3.098 -0.224 -2.781 -2.322 -2.634 0.102 RESID 128 (A): -1.183 0.247 ----- -4.244 -0.113 -0.248 RESID 129 (D): -0.058 -0.140 -3.731 -1.617 -4.338 0.206 RESID 130 (I): 6.348 -0.003 -1.414 -2.205 -1.688 -0.097 RESID 131 (D): -3.168 0.075 -1.955 -4.617 -4.064 0.344 RESID 132 (G): 1.057 ----- -2.553 -1.214 ----- -0.687 RESID 133 (D): 1.325 -0.119 -2.223 -2.029 -3.336 0.589 RESID 134 (G): 3.457 ----- -2.308 -2.498 ----- 2.492 RESID 135 (Q): -5.348 -0.352 -1.538 -3.648 -2.866 -0.115 RESID 136 (V): 2.961 0.531 -1.279 -1.500 -3.880 0.436 RESID 137 (N): 6.375 -0.045 -2.652 -3.399 -6.126 1.274 RESID 138 (Y): -4.631 -0.886 -3.647 -2.983 ----- -0.893 RESID 139 (E): 0.071 -0.261 -1.154 -2.341 -2.384 -0.892 RESID 140 (E): 0.500 ----- -2.038 -2.746 -2.062 0.321 RESID 141 (F): 3.833 -0.109 -3.280 -3.251 -1.430 0.490 RESID 142 (V): 1.435 -0.367 -0.542 -2.101 ----- 1.277 RESID 143 (Q): 0.661 -0.139 -3.582 -1.694 ----- -0.022 RESID 144 (M): 0.410 -0.056 -1.137 -2.678 -2.824 -0.001 RESID 145 (M): -2.010 -0.364 0.156 -2.539 ----- 0.426 RESID 146 (T): -6.291 -0.135 -1.916 -1.790 -1.713 -0.834 RESID 147 (A): -0.324 0.205 -2.527 -3.881 -3.003 -0.080 DATA CS_STAT_INFO N RMS: 3.073 ppm Count: 143 Average Difference: -0.271 +/- 3.072 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 142 Average Difference: -0.015 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 2.533 ppm Count: 142 Average Difference: 2.356 +/- 0.933 ppm DATA CS_STAT_INFO CA RMS: 3.068 ppm Count: 146 Average Difference: 2.778 +/- 1.305 ppm DATA CS_STAT_INFO CB RMS: 2.842 ppm Count: 118 Average Difference: 2.606 +/- 1.138 ppm DATA CS_STAT_INFO HN RMS: 0.699 ppm Count: 144 Average Difference: -0.164 +/- 0.682 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (D): N 118.400 118.400 121.596 -3.196 RESID 2 (D): HA 4.614 4.614 4.740 -0.126 RESID 2 (D): C 173.000 173.000 176.338 -3.338 RESID 2 (D): CA 52.020 52.020 54.086 -2.066 RESID 2 (D): CB 38.820 38.820 41.250 -2.430 RESID 2 (D): H 8.311 8.311 8.290 0.021 RESID 3 (Q): HA 4.354 4.354 4.148 0.206 RESID 3 (Q): C 173.000 173.000 175.631 -2.631 RESID 3 (Q): CA 52.910 52.910 56.859 -3.949 RESID 3 (Q): CB 27.150 27.150 29.562 -2.412 RESID 3 (Q): H 8.321 8.321 8.667 -0.346 RESID 4 (L): N 123.200 123.200 120.444 2.756 RESID 4 (L): HA 4.650 4.650 4.694 -0.044 RESID 4 (L): C 175.100 175.100 175.274 -0.174 RESID 4 (L): CA 51.790 51.790 54.171 -2.381 RESID 4 (L): CB 40.860 40.860 43.489 -2.629 RESID 4 (L): H 8.268 8.268 8.185 0.083 RESID 5 (T): N 113.000 113.000 116.569 -3.569 RESID 5 (T): HA 4.754 4.754 4.599 0.155 RESID 5 (T): C 172.800 172.800 174.975 -2.175 RESID 5 (T): CA 57.880 57.880 60.261 -2.381 RESID 5 (T): CB 68.480 68.480 71.243 -2.763 RESID 5 (T): H 8.682 8.682 8.023 0.659 RESID 6 (E): N 120.500 120.500 121.598 -1.098 RESID 6 (E): HA 3.963 3.963 4.029 -0.066 RESID 6 (E): C 176.800 176.800 177.935 -1.135 RESID 6 (E): CA 57.430 57.430 58.863 -1.433 RESID 6 (E): CB 26.520 26.520 29.290 -2.770 RESID 6 (E): H 8.990 8.990 9.005 -0.015 RESID 7 (E): N 119.600 119.600 118.231 1.369 RESID 7 (E): HA 4.069 4.069 4.000 0.069 RESID 7 (E): C 176.500 176.500 178.973 -2.473 RESID 7 (E): CA 57.380 57.380 59.259 -1.879 RESID 7 (E): CB 26.430 26.430 29.231 -2.801 RESID 7 (E): H 8.668 8.668 8.763 -0.095 RESID 8 (Q): N 120.100 120.100 117.734 2.366 RESID 8 (Q): HA 3.869 3.869 4.357 -0.488 RESID 8 (Q): C 175.700 175.700 178.968 -3.268 RESID 8 (Q): CA 55.950 55.950 58.379 -2.429 RESID 8 (Q): CB 26.810 26.810 28.806 -1.996 RESID 8 (Q): H 7.721 7.721 7.519 0.202 RESID 9 (I): N 119.600 119.600 120.816 -1.216 RESID 9 (I): HA 3.712 3.712 3.858 -0.146 RESID 9 (I): C 175.100 175.100 177.849 -2.749 RESID 9 (I): CA 63.530 63.530 64.706 -1.176 RESID 9 (I): CB 35.080 35.080 37.859 -2.779 RESID 9 (I): H 8.373 8.373 7.532 0.841 RESID 10 (A): N 121.300 121.300 121.220 0.080 RESID 10 (A): C 178.400 178.400 179.028 -0.628 RESID 10 (A): CA 52.790 52.790 54.912 -2.122 RESID 10 (A): CB 15.360 15.360 17.863 -2.503 RESID 10 (A): H 7.984 7.984 8.302 -0.318 RESID 11 (E): N 119.500 119.500 119.698 -0.198 RESID 11 (E): HA 4.147 4.147 3.931 0.216 RESID 11 (E): C 177.900 177.900 179.194 -1.294 RESID 11 (E): CA 56.670 56.670 59.147 -2.477 RESID 11 (E): CB 26.500 26.500 29.328 -2.828 RESID 11 (E): H 7.779 7.779 7.711 0.068 RESID 12 (F): N 120.200 120.200 117.866 2.334 RESID 12 (F): HA 5.020 5.020 4.319 0.701 RESID 12 (F): C 176.100 176.100 177.857 -1.757 RESID 12 (F): CA 56.610 56.610 61.295 -4.685 RESID 12 (F): CB 35.280 35.280 38.845 -3.565 RESID 12 (F): H 8.562 8.562 8.359 0.203 RESID 13 (K): N 123.500 123.500 120.013 3.487 RESID 13 (K): HA 3.989 3.989 4.077 -0.088 RESID 13 (K): C 176.700 176.700 179.073 -2.373 RESID 13 (K): CA 57.520 57.520 59.706 -2.186 RESID 13 (K): CB 29.310 29.310 32.360 -3.050 RESID 13 (K): H 9.161 9.161 7.650 1.511 RESID 14 (E): N 120.400 120.400 118.106 2.294 RESID 14 (E): HA 4.125 4.125 4.205 -0.080 RESID 14 (E): C 176.800 176.800 178.989 -2.189 RESID 14 (E): CA 56.730 56.730 58.668 -1.938 RESID 14 (E): CB 26.600 26.600 29.461 -2.861 RESID 14 (E): H 7.786 7.786 8.309 -0.523 RESID 15 (A): N 122.600 122.600 121.528 1.072 RESID 15 (A): HA 4.283 4.283 3.973 0.310 RESID 15 (A): C 176.400 176.400 179.099 -2.699 RESID 15 (A): CA 52.590 52.590 54.550 -1.960 RESID 15 (A): CB 15.540 15.540 18.057 -2.517 RESID 15 (A): H 7.981 7.981 7.891 0.090 RESID 16 (F): N 119.400 119.400 118.506 0.894 RESID 16 (F): HA 3.206 3.206 4.491 -1.285 RESID 16 (F): C 174.600 174.600 177.294 -2.694 RESID 16 (F): CA 59.360 59.360 61.237 -1.877 RESID 16 (F): CB 37.040 37.040 39.194 -2.154 RESID 16 (F): H 8.796 8.796 7.812 0.984 RESID 17 (S): N 112.600 112.600 114.376 -1.776 RESID 17 (S): HA 4.028 4.028 4.155 -0.127 RESID 17 (S): C 172.400 172.400 175.667 -3.267 RESID 17 (S): CA 58.820 58.820 60.318 -1.498 RESID 17 (S): CB 60.680 60.680 63.514 -2.834 RESID 17 (S): H 7.898 7.898 7.795 0.103 RESID 18 (L): N 121.000 121.000 123.826 -2.826 RESID 18 (L): HA 3.995 3.995 3.917 0.078 RESID 18 (L): C 175.300 175.300 177.605 -2.305 RESID 18 (L): CA 54.490 54.490 57.624 -3.134 RESID 18 (L): CB 38.870 38.870 41.428 -2.558 RESID 18 (L): H 7.426 7.426 7.189 0.237 RESID 19 (F): N 115.200 115.200 115.160 0.040 RESID 19 (F): C 174.100 174.100 178.002 -3.902 RESID 19 (F): CA 56.640 56.640 61.321 -4.681 RESID 19 (F): CB 38.250 38.250 38.379 -0.129 RESID 19 (F): H 7.309 7.309 7.539 -0.230 RESID 20 (D): N 117.700 117.700 118.424 -0.724 RESID 20 (D): HA 4.540 4.540 4.527 0.013 RESID 20 (D): C 174.500 174.500 178.081 -3.581 RESID 20 (D): CA 49.720 49.720 54.477 -4.758 RESID 20 (D): CB 36.200 36.200 40.907 -4.707 RESID 20 (D): H 7.814 7.814 7.843 -0.029 RESID 21 (K): N 124.400 124.400 119.337 5.063 RESID 21 (K): HA 3.954 3.954 3.877 0.077 RESID 21 (K): C 175.500 175.500 177.658 -2.158 RESID 21 (K): CA 55.890 55.890 59.092 -3.202 RESID 21 (K): CB 30.060 30.060 32.221 -2.161 RESID 21 (K): H 7.652 7.652 7.581 0.071 RESID 22 (D): N 113.900 113.900 116.774 -2.874 RESID 22 (D): HA 4.585 4.585 4.363 0.222 RESID 22 (D): C 175.000 175.000 177.091 -2.091 RESID 22 (D): CA 50.130 50.130 55.672 -5.542 RESID 22 (D): CB 36.910 36.910 40.992 -4.082 RESID 22 (D): H 8.056 8.056 7.752 0.304 RESID 23 (G): N 109.200 109.200 109.066 0.134 RESID 23 (G): C 172.300 172.300 173.633 -1.333 RESID 23 (G): CA 44.590 44.590 44.638 -0.048 RESID 23 (G): H 7.660 7.660 7.721 -0.061 RESID 24 (D): N 118.600 118.600 118.434 0.166 RESID 24 (D): HA 4.617 4.617 4.532 0.085 RESID 24 (D): C 174.200 174.200 175.804 -1.604 RESID 24 (D): CA 49.970 49.970 55.275 -5.305 RESID 24 (D): CB 35.090 35.090 41.012 -5.922 RESID 24 (D): H 8.052 8.052 8.391 -0.339 RESID 25 (G): N 113.400 113.400 107.705 5.695 RESID 25 (G): C 170.600 170.600 173.048 -2.448 RESID 25 (G): CA 43.160 43.160 44.925 -1.765 RESID 25 (G): H 10.570 10.570 7.983 2.587 RESID 26 (T): N 109.100 109.100 117.859 -8.759 RESID 26 (T): HA 5.271 5.271 4.378 0.893 RESID 26 (T): C 170.200 170.200 172.616 -2.416 RESID 26 (T): CA 57.170 57.170 61.933 -4.763 RESID 26 (T): CB 69.920 69.920 72.208 -2.288 RESID 26 (T): H 7.661 7.661 8.054 -0.393 RESID 27 (I): N 127.100 127.100 127.083 0.017 RESID 27 (I): HA 4.971 4.971 4.538 0.433 RESID 27 (I): C 173.400 173.400 174.903 -1.503 RESID 27 (I): CA 57.820 57.820 59.662 -1.842 RESID 27 (I): CB 36.720 36.720 39.518 -2.798 RESID 27 (I): H 9.766 9.766 8.195 1.571 RESID 28 (T): N 116.500 116.500 116.219 0.281 RESID 28 (T): HA 4.802 4.802 5.012 -0.210 RESID 28 (T): C 173.900 173.900 176.068 -2.168 RESID 28 (T): CA 56.980 56.980 59.618 -2.638 RESID 28 (T): CB 69.730 69.730 72.588 -2.858 RESID 28 (T): H 8.458 8.458 7.627 0.831 RESID 29 (T): N 112.900 112.900 113.183 -0.283 RESID 29 (T): HA 4.169 4.169 4.023 0.146 RESID 29 (T): C 174.500 174.500 176.534 -2.034 RESID 29 (T): CA 63.940 63.940 66.292 -2.352 RESID 29 (T): CB 65.170 65.170 68.590 -3.420 RESID 29 (T): H 9.066 9.066 8.925 0.141 RESID 30 (K): N 120.800 120.800 121.739 -0.939 RESID 30 (K): HA 4.111 4.111 3.949 0.162 RESID 30 (K): C 177.200 177.200 178.671 -1.471 RESID 30 (K): CA 56.530 56.530 59.354 -2.824 RESID 30 (K): CB 29.960 29.960 32.275 -2.314 RESID 30 (K): H 7.664 7.664 7.741 -0.077 RESID 31 (E): N 121.400 121.400 119.020 2.380 RESID 31 (E): HA 4.065 4.065 3.989 0.076 RESID 31 (E): C 176.500 176.500 179.342 -2.842 RESID 31 (E): CA 56.580 56.580 59.065 -2.485 RESID 31 (E): CB 27.160 27.160 29.765 -2.605 RESID 31 (E): H 7.635 7.635 7.510 0.125 RESID 32 (L): N 120.600 120.600 120.969 -0.369 RESID 32 (L): HA 4.082 4.082 4.334 -0.252 RESID 32 (L): C 176.300 176.300 178.858 -2.558 RESID 32 (L): CA 55.410 55.410 57.380 -1.970 RESID 32 (L): CB 39.970 39.970 42.009 -2.039 RESID 32 (L): H 8.699 8.699 7.813 0.886 RESID 33 (G): N 105.600 105.600 104.307 1.293 RESID 33 (G): C 172.500 172.500 176.076 -3.576 RESID 33 (G): CA 45.720 45.720 47.519 -1.799 RESID 33 (G): H 8.616 8.616 8.834 -0.218 RESID 34 (T): N 118.000 118.000 119.434 -1.434 RESID 34 (T): HA 3.913 3.913 3.965 -0.052 RESID 34 (T): C 174.500 174.500 176.372 -1.872 RESID 34 (T): CA 64.250 64.250 66.522 -2.272 RESID 34 (T): CB 66.100 66.100 68.628 -2.528 RESID 34 (T): H 7.867 7.867 7.458 0.409 RESID 35 (V): N 122.100 122.100 121.375 0.725 RESID 35 (V): HA 3.458 3.458 3.623 -0.165 RESID 35 (V): C 176.500 176.500 177.014 -0.514 RESID 35 (V): CA 63.630 63.630 66.022 -2.392 RESID 35 (V): CB 28.120 28.120 31.160 -3.040 RESID 35 (V): H 7.613 7.613 8.064 -0.451 RESID 36 (M): N 118.400 118.400 117.192 1.208 RESID 36 (M): HA 4.095 4.095 4.055 0.040 RESID 36 (M): C 176.500 176.500 177.799 -1.299 RESID 36 (M): CA 56.420 56.420 57.664 -1.244 RESID 36 (M): H 8.440 8.440 7.436 1.004 RESID 37 (R): N 119.000 119.000 117.757 1.243 RESID 37 (R): HA 4.801 4.801 4.054 0.747 RESID 37 (R): C 178.500 178.500 179.383 -0.883 RESID 37 (R): CA 56.420 56.420 59.190 -2.770 RESID 37 (R): H 8.474 8.474 8.019 0.455 RESID 38 (S): N 118.800 118.800 116.037 2.763 RESID 38 (S): HA 4.380 4.380 4.199 0.181 RESID 38 (S): C 172.200 172.200 176.092 -3.892 RESID 38 (S): CA 58.930 58.930 61.120 -2.190 RESID 38 (S): CB 60.200 60.200 62.937 -2.737 RESID 38 (S): H 7.899 7.899 7.920 -0.021 RESID 39 (L): N 120.600 120.600 118.136 2.464 RESID 39 (L): HA 4.495 4.495 4.571 -0.076 RESID 39 (L): C 174.800 174.800 177.761 -2.961 RESID 39 (L): CA 51.930 51.930 53.929 -1.999 RESID 39 (L): H 7.364 7.364 7.442 -0.078 RESID 40 (G): N 106.800 106.800 109.297 -2.497 RESID 40 (G): C 171.700 171.700 174.321 -2.621 RESID 40 (G): CA 42.970 42.970 46.566 -3.596 RESID 40 (G): H 7.862 7.862 8.094 -0.232 RESID 41 (Q): N 118.400 118.400 122.762 -4.362 RESID 41 (Q): HA 4.480 4.480 4.454 0.026 RESID 41 (Q): C 171.400 171.400 173.363 -1.963 RESID 41 (Q): CA 51.890 51.890 55.323 -3.433 RESID 41 (Q): CB 28.080 28.080 31.516 -3.436 RESID 41 (Q): H 7.788 7.788 8.583 -0.795 RESID 42 (N): N 116.300 116.300 122.682 -6.382 RESID 42 (N): HA 5.193 5.193 5.357 -0.164 RESID 42 (N): CA 48.620 48.620 49.547 -0.927 RESID 42 (N): H 8.665 8.665 8.347 0.318 RESID 43 (P): HA 4.735 4.735 4.058 0.677 RESID 43 (P): C 175.100 175.100 178.595 -3.495 RESID 43 (P): CA 59.780 59.780 65.843 -6.063 RESID 43 (P): CB 29.390 29.390 31.652 -2.262 RESID 44 (T): N 112.900 112.900 113.073 -0.173 RESID 44 (T): HA 4.707 4.707 3.960 0.747 RESID 44 (T): C 172.600 172.600 176.821 -4.221 RESID 44 (T): CA 57.830 57.830 66.639 -8.809 RESID 44 (T): CB 68.490 68.490 68.338 0.152 RESID 44 (T): H 8.702 8.702 7.928 0.774 RESID 45 (E): N 120.800 120.800 120.184 0.616 RESID 45 (E): HA 3.975 3.975 4.295 -0.320 RESID 45 (E): C 176.300 176.300 178.408 -2.108 RESID 45 (E): CA 57.460 57.460 58.283 -0.823 RESID 45 (E): CB 26.420 26.420 29.573 -3.153 RESID 45 (E): H 8.789 8.789 8.575 0.214 RESID 46 (A): N 120.700 120.700 123.926 -3.226 RESID 46 (A): HA 4.089 4.089 4.018 0.071 RESID 46 (A): C 177.700 177.700 179.530 -1.830 RESID 46 (A): CA 52.410 52.410 55.369 -2.959 RESID 46 (A): CB 15.650 15.650 18.026 -2.376 RESID 46 (A): H 8.241 8.241 8.224 0.017 RESID 47 (E): N 118.900 118.900 118.085 0.815 RESID 47 (E): HA 4.002 4.002 4.148 -0.146 RESID 47 (E): C 177.500 177.500 179.340 -1.840 RESID 47 (E): CA 56.410 56.410 58.726 -2.316 RESID 47 (E): CB 27.060 27.060 29.670 -2.610 RESID 47 (E): H 7.682 7.682 7.927 -0.245 RESID 48 (L): N 120.600 120.600 119.946 0.654 RESID 48 (L): HA 4.061 4.061 4.011 0.050 RESID 48 (L): C 175.900 175.900 178.650 -2.750 RESID 48 (L): CA 55.270 55.270 57.097 -1.827 RESID 48 (L): CB 39.740 39.740 41.404 -1.664 RESID 48 (L): H 8.169 8.169 7.475 0.694 RESID 49 (Q): N 118.200 118.200 119.904 -1.704 RESID 49 (Q): HA 3.827 3.827 3.844 -0.017 RESID 49 (Q): C 175.900 175.900 178.046 -2.146 RESID 49 (Q): CA 55.970 55.970 59.221 -3.251 RESID 49 (Q): CB 25.520 25.520 27.863 -2.343 RESID 49 (Q): H 8.179 8.179 8.198 -0.019 RESID 50 (D): N 119.900 119.900 118.770 1.130 RESID 50 (D): HA 4.383 4.383 4.446 -0.063 RESID 50 (D): C 175.900 175.900 178.212 -2.312 RESID 50 (D): CA 54.950 54.950 56.865 -1.915 RESID 50 (D): CB 37.790 37.790 40.824 -3.034 RESID 50 (D): H 8.037 8.037 7.630 0.407 RESID 51 (M): N 119.300 119.300 120.712 -1.412 RESID 51 (M): HA 4.028 4.028 4.095 -0.067 RESID 51 (M): C 176.200 176.200 178.164 -1.964 RESID 51 (M): CA 56.710 56.710 59.172 -2.462 RESID 51 (M): CB 30.570 30.570 32.731 -2.161 RESID 51 (M): H 7.855 7.855 7.321 0.534 RESID 52 (I): N 118.200 118.200 119.397 -1.197 RESID 52 (I): HA 3.489 3.489 3.506 -0.017 RESID 52 (I): C 175.100 175.100 177.875 -2.775 RESID 52 (I): CA 62.220 62.220 65.789 -3.569 RESID 52 (I): CB 39.330 39.330 37.753 1.577 RESID 52 (I): H 7.701 7.701 8.859 -1.158 RESID 53 (N): N 117.700 117.700 117.770 -0.070 RESID 53 (N): HA 4.361 4.361 4.353 0.008 RESID 53 (N): C 174.800 174.800 177.477 -2.677 RESID 53 (N): CA 53.290 53.290 56.612 -3.322 RESID 53 (N): CB 35.440 35.440 38.266 -2.826 RESID 53 (N): H 8.529 8.529 7.868 0.661 RESID 54 (E): N 116.400 116.400 120.819 -4.419 RESID 54 (E): HA 4.021 4.021 4.056 -0.035 RESID 54 (E): C 175.000 175.000 178.370 -3.370 RESID 54 (E): CA 56.240 56.240 59.325 -3.085 RESID 54 (E): CB 27.830 27.830 29.806 -1.976 RESID 54 (E): H 7.573 7.573 7.909 -0.336 RESID 55 (V): N 108.400 108.400 118.589 -10.189 RESID 55 (V): HA 4.446 4.446 3.882 0.564 RESID 55 (V): C 173.100 173.100 177.513 -4.413 RESID 55 (V): CA 58.090 58.090 65.176 -7.086 RESID 55 (V): H 7.204 7.204 7.736 -0.532 RESID 56 (D): N 126.900 126.900 119.455 7.445 RESID 56 (D): HA 4.638 4.638 4.537 0.101 RESID 56 (D): CA 51.050 51.050 54.923 -3.873 RESID 56 (D): CB 37.480 37.480 41.001 -3.521 RESID 56 (D): H 7.649 7.649 8.133 -0.484 RESID 57 (A): N 131.900 131.900 121.313 10.587 RESID 57 (A): HA 4.182 4.182 4.207 -0.025 RESID 57 (A): C 176.000 176.000 177.648 -1.648 RESID 57 (A): CA 51.690 51.690 53.248 -1.558 RESID 57 (A): CB 16.900 16.900 18.071 -1.171 RESID 57 (A): H 8.458 8.458 7.904 0.554 RESID 58 (D): N 113.800 113.800 118.106 -4.306 RESID 58 (D): HA 4.611 4.611 4.426 0.185 RESID 58 (D): C 175.200 175.200 176.934 -1.734 RESID 58 (D): CA 50.040 50.040 55.228 -5.188 RESID 58 (D): CB 37.200 37.200 40.617 -3.417 RESID 58 (D): H 8.125 8.125 7.740 0.385 RESID 59 (G): N 108.400 108.400 106.618 1.782 RESID 59 (G): C 172.500 172.500 173.313 -0.813 RESID 59 (G): CA 44.660 44.660 45.253 -0.593 RESID 59 (G): H 7.550 7.550 7.810 -0.260 RESID 60 (N): N 120.600 120.600 117.028 3.572 RESID 60 (N): HA 4.487 4.487 4.732 -0.245 RESID 60 (N): C 174.800 174.800 174.795 0.005 RESID 60 (N): CA 51.180 51.180 52.685 -1.505 RESID 60 (N): CB 37.840 37.840 39.548 -1.708 RESID 60 (N): H 8.356 8.356 8.159 0.197 RESID 61 (G): N 113.300 113.300 107.031 6.269 RESID 61 (G): C 171.100 171.100 173.790 -2.690 RESID 61 (G): CA 42.830 42.830 45.682 -2.852 RESID 61 (G): H 10.610 10.610 8.736 1.874 RESID 62 (T): N 112.900 112.900 112.270 0.630 RESID 62 (T): HA 4.756 4.756 5.219 -0.463 RESID 62 (T): C 170.500 170.500 173.437 -2.937 RESID 62 (T): CA 57.050 57.050 59.578 -2.527 RESID 62 (T): CB 69.100 69.100 72.078 -2.978 RESID 62 (T): H 8.111 8.111 7.682 0.429 RESID 63 (I): N 123.900 123.900 124.779 -0.879 RESID 63 (I): HA 5.152 5.152 4.292 0.860 RESID 63 (I): C 172.900 172.900 174.818 -1.918 RESID 63 (I): CA 57.360 57.360 60.354 -2.994 RESID 63 (I): CB 36.860 36.860 41.397 -4.537 RESID 63 (I): H 8.905 8.905 8.868 0.037 RESID 64 (D): N 128.200 128.200 126.973 1.227 RESID 64 (D): HA 5.342 5.342 4.616 0.726 RESID 64 (D): C 173.700 173.700 177.184 -3.484 RESID 64 (D): CA 49.470 49.470 55.238 -5.768 RESID 64 (D): CB 39.650 39.650 41.398 -1.748 RESID 64 (D): H 8.778 8.778 8.683 0.095 RESID 65 (F): N 118.700 118.700 119.888 -1.188 RESID 65 (F): CA 61.020 61.020 62.994 -1.974 RESID 65 (F): H 8.903 8.903 8.944 -0.041 RESID 66 (P): C 177.400 177.400 178.902 -1.502 RESID 66 (P): CA 63.960 63.960 66.480 -2.520 RESID 66 (P): CB 28.060 28.060 31.361 -3.301 RESID 67 (E): N 117.600 117.600 117.609 -0.009 RESID 67 (E): C 176.100 176.100 178.887 -2.787 RESID 67 (E): CA 56.070 56.070 59.393 -3.323 RESID 67 (E): CB 26.750 26.750 29.244 -2.494 RESID 67 (E): H 7.894 7.894 8.741 -0.847 RESID 68 (F): N 123.500 123.500 121.968 1.532 RESID 68 (F): C 174.400 174.400 177.029 -2.629 RESID 68 (F): CA 58.610 58.610 61.704 -3.094 RESID 68 (F): CB 37.520 37.520 39.029 -1.509 RESID 68 (F): H 8.826 8.826 7.771 1.055 RESID 69 (L): N 119.000 119.000 118.822 0.178 RESID 69 (L): HA 3.334 3.334 3.889 -0.554 RESID 69 (L): C 176.600 176.600 178.974 -2.374 RESID 69 (L): CA 55.350 55.350 58.333 -2.983 RESID 69 (L): CB 38.180 38.180 41.648 -3.468 RESID 69 (L): H 8.321 8.321 8.545 -0.224 RESID 70 (T): N 115.500 115.500 115.272 0.228 RESID 70 (T): HA 4.317 4.317 3.927 0.390 RESID 70 (T): C 173.400 173.400 176.348 -2.948 RESID 70 (T): CA 63.720 63.720 66.848 -3.128 RESID 70 (T): CB 65.630 65.630 68.651 -3.021 RESID 70 (T): H 7.476 7.476 7.734 -0.258 RESID 71 (M): N 121.700 121.700 121.506 0.194 RESID 71 (M): HA 3.758 3.758 3.983 -0.225 RESID 71 (M): C 175.600 175.600 177.723 -2.123 RESID 71 (M): CA 56.370 56.370 59.213 -2.843 RESID 71 (M): CB 30.590 30.590 32.621 -2.031 RESID 71 (M): H 7.774 7.774 8.519 -0.745 RESID 72 (M): N 116.900 116.900 117.164 -0.264 RESID 72 (M): HA 3.993 3.993 3.982 0.011 RESID 72 (M): C 175.900 175.900 178.287 -2.387 RESID 72 (M): CA 53.200 53.200 57.275 -4.074 RESID 72 (M): CB 28.520 28.520 30.954 -2.434 RESID 72 (M): H 8.082 8.082 8.173 -0.091 RESID 73 (A): N 122.300 122.300 122.303 -0.003 RESID 73 (A): HA 4.074 4.074 3.919 0.155 RESID 73 (A): C 177.200 177.200 179.040 -1.840 RESID 73 (A): CA 51.970 51.970 55.012 -3.042 RESID 73 (A): CB 15.740 15.740 18.331 -2.591 RESID 73 (A): H 8.149 8.149 7.800 0.349 RESID 74 (R): N 116.600 116.600 116.621 -0.021 RESID 74 (R): C 175.200 175.200 178.378 -3.178 RESID 74 (R): CA 55.560 55.560 58.691 -3.131 RESID 74 (R): CB 27.650 27.650 30.335 -2.685 RESID 74 (R): H 7.564 7.564 7.623 -0.059 RESID 75 (K): N 118.800 118.800 117.227 1.573 RESID 75 (K): HA 4.195 4.195 4.140 0.055 RESID 75 (K): C 175.100 175.100 177.700 -2.600 RESID 75 (K): CA 54.730 54.730 57.567 -2.837 RESID 75 (K): H 7.668 7.668 7.878 -0.210 RESID 76 (M): N 118.300 118.300 117.702 0.598 RESID 76 (M): HA 4.331 4.331 4.482 -0.151 RESID 76 (M): C 173.900 173.900 175.228 -1.328 RESID 76 (M): CA 54.010 54.010 53.401 0.609 RESID 76 (M): H 7.861 7.861 7.969 -0.108 RESID 77 (K): N 120.200 120.200 124.952 -4.752 RESID 77 (K): HA 4.298 4.298 4.378 -0.080 RESID 77 (K): C 173.800 173.800 176.767 -2.967 RESID 77 (K): CA 54.070 54.070 55.769 -1.699 RESID 77 (K): CB 30.370 30.370 33.795 -3.425 RESID 77 (K): H 7.797 7.797 8.435 -0.638 RESID 78 (D): N 121.400 121.400 124.649 -3.249 RESID 78 (D): HA 4.673 4.673 4.397 0.276 RESID 78 (D): C 173.900 173.900 177.794 -3.894 RESID 78 (D): CA 51.900 51.900 54.969 -3.069 RESID 78 (D): CB 38.510 38.510 41.429 -2.919 RESID 78 (D): H 8.191 8.191 8.606 -0.415 RESID 79 (T): N 114.600 114.600 110.943 3.657 RESID 79 (T): HA 4.263 4.263 4.080 0.183 RESID 79 (T): C 171.900 171.900 175.936 -4.036 RESID 79 (T): CA 59.510 59.510 65.505 -5.995 RESID 79 (T): CB 67.090 67.090 68.765 -1.675 RESID 79 (T): H 8.063 8.063 8.419 -0.356 RESID 80 (D): N 123.100 123.100 122.531 0.569 RESID 80 (D): HA 4.712 4.712 4.485 0.227 RESID 80 (D): C 173.900 173.900 178.040 -4.140 RESID 80 (D): CA 51.900 51.900 56.808 -4.908 RESID 80 (D): CB 38.670 38.670 40.023 -1.353 RESID 80 (D): H 8.423 8.423 8.660 -0.237 RESID 81 (S): N 116.900 116.900 116.402 0.498 RESID 81 (S): HA 4.498 4.498 4.102 0.396 RESID 81 (S): C 172.700 172.700 175.785 -3.085 RESID 81 (S): CA 56.360 56.360 60.650 -4.290 RESID 81 (S): CB 61.310 61.310 63.044 -1.734 RESID 81 (S): H 8.357 8.357 7.607 0.750 RESID 82 (E): N 122.800 122.800 122.759 0.041 RESID 82 (E): HA 4.128 4.128 3.847 0.281 RESID 82 (E): C 175.300 175.300 178.904 -3.604 RESID 82 (E): CA 56.270 56.270 59.852 -3.582 RESID 82 (E): CB 26.750 26.750 29.491 -2.741 RESID 82 (E): H 8.532 8.532 7.838 0.694 RESID 83 (E): N 119.400 119.400 117.326 2.074 RESID 83 (E): HA 4.034 4.034 4.155 -0.121 RESID 83 (E): C 176.000 176.000 178.917 -2.917 RESID 83 (E): CA 57.070 57.070 58.978 -1.908 RESID 83 (E): H 8.365 8.365 7.686 0.679 RESID 84 (E): N 118.700 118.700 119.423 -0.723 RESID 84 (E): HA 4.147 4.147 4.132 0.015 RESID 84 (E): C 177.000 177.000 179.403 -2.403 RESID 84 (E): CA 56.670 56.670 58.650 -1.980 RESID 84 (E): CB 26.800 26.800 29.582 -2.783 RESID 84 (E): H 8.073 8.073 7.665 0.408 RESID 85 (I): N 122.200 122.200 118.823 3.377 RESID 85 (I): HA 3.994 3.994 3.777 0.217 RESID 85 (I): C 175.300 175.300 177.466 -2.166 RESID 85 (I): CA 62.130 62.130 64.240 -2.110 RESID 85 (I): CB 34.500 34.500 37.544 -3.044 RESID 85 (I): H 8.043 8.043 8.967 -0.924 RESID 86 (R): N 121.700 121.700 119.796 1.904 RESID 86 (R): C 176.700 176.700 178.701 -2.001 RESID 86 (R): CA 57.360 57.360 59.470 -2.110 RESID 86 (R): CB 27.050 27.050 29.377 -2.326 RESID 86 (R): H 8.415 8.415 8.247 0.168 RESID 87 (E): N 118.600 118.600 119.683 -1.083 RESID 87 (E): HA 4.109 4.109 4.134 -0.025 RESID 87 (E): C 175.900 175.900 177.869 -1.969 RESID 87 (E): CA 56.430 56.430 58.941 -2.511 RESID 87 (E): CB 26.550 26.550 29.230 -2.680 RESID 87 (E): H 8.056 8.056 7.821 0.235 RESID 88 (A): N 122.000 122.000 121.009 0.991 RESID 88 (A): HA 4.218 4.218 4.157 0.061 RESID 88 (A): C 176.600 176.600 179.238 -2.638 RESID 88 (A): CA 52.450 52.450 54.404 -1.954 RESID 88 (A): CB 15.300 15.300 18.000 -2.700 RESID 88 (A): H 7.934 7.934 7.536 0.398 RESID 89 (F): N 118.900 118.900 120.493 -1.593 RESID 89 (F): HA 3.151 3.151 4.232 -1.081 RESID 89 (F): C 173.800 173.800 177.141 -3.341 RESID 89 (F): CA 59.500 59.500 61.504 -2.004 RESID 89 (F): CB 36.370 36.370 38.982 -2.612 RESID 89 (F): H 8.537 8.537 7.867 0.670 RESID 90 (R): N 115.600 115.600 119.158 -3.558 RESID 90 (R): HA 3.864 3.864 3.834 0.030 RESID 90 (R): C 175.500 175.500 178.209 -2.709 RESID 90 (R): CA 56.110 56.110 59.134 -3.024 RESID 90 (R): CB 27.650 27.650 30.115 -2.465 RESID 90 (R): H 7.656 7.656 7.640 0.016 RESID 91 (V): N 118.300 118.300 118.636 -0.336 RESID 91 (V): HA 3.487 3.487 3.676 -0.189 RESID 91 (V): C 174.700 174.700 177.937 -3.237 RESID 91 (V): CA 63.010 63.010 66.263 -3.253 RESID 91 (V): H 7.496 7.496 7.362 0.134 RESID 92 (F): N 116.300 116.300 118.434 -2.134 RESID 92 (F): C 174.300 174.300 176.043 -1.743 RESID 92 (F): CA 57.410 57.410 60.391 -2.981 RESID 92 (F): CB 37.620 37.620 39.851 -2.231 RESID 92 (F): H 7.460 7.460 8.243 -0.783 RESID 93 (D): N 116.900 116.900 117.025 -0.125 RESID 93 (D): HA 4.504 4.504 4.713 -0.209 RESID 93 (D): C 174.900 174.900 175.665 -0.765 RESID 93 (D): CA 49.540 49.540 52.667 -3.127 RESID 93 (D): H 7.821 7.821 8.035 -0.214 RESID 94 (K): N 125.900 125.900 124.267 1.633 RESID 94 (K): HA 3.888 3.888 4.084 -0.196 RESID 94 (K): C 175.700 175.700 177.373 -1.673 RESID 94 (K): CA 56.410 56.410 58.610 -2.200 RESID 94 (K): CB 30.170 30.170 32.543 -2.373 RESID 94 (K): H 7.689 7.689 8.480 -0.791 RESID 95 (D): N 114.000 114.000 115.676 -1.676 RESID 95 (D): HA 4.554 4.554 4.378 0.176 RESID 95 (D): C 175.100 175.100 177.973 -2.873 RESID 95 (D): CA 50.320 50.320 55.103 -4.783 RESID 95 (D): CB 36.990 36.990 40.784 -3.794 RESID 95 (D): H 8.179 8.179 8.154 0.025 RESID 96 (G): N 109.300 109.300 110.120 -0.820 RESID 96 (G): C 172.500 172.500 175.443 -2.943 RESID 96 (G): CA 44.500 44.500 46.874 -2.374 RESID 96 (G): H 7.765 7.765 8.052 -0.287 RESID 97 (N): N 119.600 119.600 123.135 -3.535 RESID 97 (N): HA 4.644 4.644 4.457 0.187 RESID 97 (N): C 173.400 173.400 175.177 -1.777 RESID 97 (N): CA 50.070 50.070 54.549 -4.479 RESID 97 (N): CB 35.520 35.520 38.863 -3.343 RESID 97 (N): H 8.302 8.302 8.594 -0.292 RESID 98 (G): N 113.000 113.000 105.547 7.453 RESID 98 (G): C 169.800 169.800 172.287 -2.487 RESID 98 (G): CA 42.510 42.510 43.816 -1.306 RESID 98 (G): H 10.620 10.620 7.436 3.184 RESID 99 (Y): N 115.900 115.900 117.873 -1.973 RESID 99 (Y): HA 5.036 5.036 4.698 0.338 RESID 99 (Y): C 171.900 171.900 175.841 -3.941 RESID 99 (Y): CA 53.390 53.390 57.199 -3.809 RESID 99 (Y): CB 40.530 40.530 41.451 -0.921 RESID 99 (Y): H 7.597 7.597 8.010 -0.413 RESID 100 (I): N 127.400 127.400 123.721 3.679 RESID 100 (I): HA 4.779 4.779 4.429 0.350 RESID 100 (I): C 172.900 172.900 176.039 -3.139 RESID 100 (I): CA 57.660 57.660 60.851 -3.191 RESID 100 (I): CB 35.950 35.950 38.794 -2.845 RESID 100 (I): H 10.120 10.120 8.327 1.793 RESID 101 (S): N 123.800 123.800 123.039 0.761 RESID 101 (S): C 172.600 172.600 175.749 -3.149 RESID 101 (S): CA 53.180 53.180 56.845 -3.665 RESID 101 (S): CB 63.970 63.970 65.043 -1.073 RESID 101 (S): H 8.944 8.944 8.523 0.421 RESID 102 (A): N 122.900 122.900 123.915 -1.015 RESID 102 (A): HA 3.914 3.914 4.020 -0.106 RESID 102 (A): C 176.700 176.700 178.938 -2.238 RESID 102 (A): CA 53.300 53.300 55.409 -2.109 RESID 102 (A): CB 15.450 15.450 18.345 -2.895 RESID 102 (A): H 9.178 9.178 9.008 0.170 RESID 103 (A): N 118.400 118.400 120.554 -2.154 RESID 103 (A): C 178.700 178.700 179.696 -0.996 RESID 103 (A): CA 52.550 52.550 55.086 -2.536 RESID 103 (A): CB 15.880 15.880 18.319 -2.438 RESID 103 (A): H 8.205 8.205 8.344 -0.139 RESID 104 (E): N 119.700 119.700 118.499 1.201 RESID 104 (E): C 176.600 176.600 179.000 -2.400 RESID 104 (E): CA 56.640 56.640 58.857 -2.217 RESID 104 (E): CB 26.640 26.640 29.636 -2.996 RESID 104 (E): H 7.835 7.835 7.644 0.191 RESID 105 (L): N 121.000 121.000 121.239 -0.239 RESID 105 (L): HA 4.099 4.099 4.084 0.015 RESID 105 (L): C 175.800 175.800 178.108 -2.308 RESID 105 (L): CA 55.660 55.660 57.655 -1.995 RESID 105 (L): CB 34.560 34.560 41.970 -7.410 RESID 105 (L): H 8.571 8.571 8.295 0.276 RESID 106 (R): N 117.500 117.500 118.906 -1.406 RESID 106 (R): C 176.000 176.000 177.934 -1.934 RESID 106 (R): CA 57.230 57.230 60.505 -3.275 RESID 106 (R): H 8.522 8.522 8.396 0.126 RESID 107 (H): N 119.000 119.000 117.255 1.745 RESID 107 (H): HA 4.286 4.286 4.338 -0.052 RESID 107 (H): C 174.900 174.900 177.506 -2.606 RESID 107 (H): CA 57.090 57.090 59.607 -2.517 RESID 107 (H): H 7.889 7.889 7.913 -0.024 RESID 108 (V): N 118.900 118.900 120.170 -1.270 RESID 108 (V): HA 3.485 3.485 3.701 -0.216 RESID 108 (V): C 175.400 175.400 178.150 -2.750 RESID 108 (V): CA 63.520 63.520 66.742 -3.222 RESID 108 (V): CB 29.200 29.200 31.472 -2.272 RESID 108 (V): H 7.958 7.958 7.536 0.422 RESID 109 (M): N 116.400 116.400 117.990 -1.590 RESID 109 (M): HA 4.331 4.331 4.231 0.100 RESID 109 (M): C 176.000 176.000 178.723 -2.723 RESID 109 (M): CA 54.910 54.910 57.873 -2.963 RESID 109 (M): CB 28.750 28.750 31.380 -2.630 RESID 109 (M): H 8.247 8.247 8.456 -0.209 RESID 110 (T): N 114.900 114.900 115.247 -0.347 RESID 110 (T): HA 4.152 4.152 4.065 0.087 RESID 110 (T): C 175.000 175.000 175.752 -0.752 RESID 110 (T): CA 63.270 63.270 66.127 -2.857 RESID 110 (T): CB 66.230 66.230 68.223 -1.993 RESID 110 (T): H 8.125 8.125 8.014 0.111 RESID 111 (N): N 122.200 122.200 118.217 3.983 RESID 111 (N): HA 4.437 4.437 4.450 -0.013 RESID 111 (N): C 173.700 173.700 177.530 -3.830 RESID 111 (N): CA 53.070 53.070 55.441 -2.371 RESID 111 (N): CB 35.820 35.820 38.870 -3.050 RESID 111 (N): H 7.867 7.867 7.659 0.208 RESID 112 (L): N 119.100 119.100 119.843 -0.743 RESID 112 (L): HA 4.333 4.333 4.098 0.235 RESID 112 (L): C 174.700 174.700 176.716 -2.016 RESID 112 (L): CA 52.760 52.760 56.498 -3.738 RESID 112 (L): CB 39.450 39.450 42.788 -3.338 RESID 112 (L): H 7.850 7.850 7.408 0.442 RESID 113 (G): N 106.800 106.800 104.271 2.529 RESID 113 (G): C 171.700 171.700 172.179 -0.479 RESID 113 (G): CA 42.790 42.790 45.156 -2.366 RESID 113 (G): H 7.830 7.830 7.467 0.363 RESID 114 (E): N 120.600 120.600 119.483 1.117 RESID 114 (E): HA 4.400 4.400 4.652 -0.252 RESID 114 (E): C 172.800 172.800 177.181 -4.381 RESID 114 (E): CA 52.670 52.670 56.121 -3.451 RESID 114 (E): CB 27.960 27.960 30.522 -2.562 RESID 114 (E): H 7.914 7.914 8.663 -0.749 RESID 115 (K): N 124.000 124.000 120.093 3.907 RESID 115 (K): HA 4.357 4.357 4.098 0.259 RESID 115 (K): C 173.000 173.000 176.257 -3.257 RESID 115 (K): CA 53.020 53.020 58.548 -5.528 RESID 115 (K): CB 29.410 29.410 32.713 -3.303 RESID 115 (K): H 8.505 8.505 8.471 0.034 RESID 116 (L): N 125.000 125.000 116.198 8.802 RESID 116 (L): HA 4.759 4.759 4.553 0.206 RESID 116 (L): C 175.300 175.300 176.593 -1.293 RESID 116 (L): CA 51.420 51.420 52.657 -1.237 RESID 116 (L): CB 42.110 42.110 44.215 -2.105 RESID 116 (L): H 8.076 8.076 7.550 0.526 RESID 117 (T): N 114.500 114.500 110.657 3.843 RESID 117 (T): HA 4.453 4.453 4.222 0.231 RESID 117 (T): C 172.800 172.800 174.484 -1.684 RESID 117 (T): CA 57.970 57.970 62.099 -4.128 RESID 117 (T): CB 68.610 68.610 69.851 -1.241 RESID 117 (T): H 9.116 9.116 8.360 0.756 RESID 118 (D): N 121.000 121.000 119.280 1.720 RESID 118 (D): HA 4.196 4.196 4.634 -0.438 RESID 118 (D): C 175.900 175.900 177.597 -1.697 RESID 118 (D): CA 55.360 55.360 56.291 -0.931 RESID 118 (D): CB 37.110 37.110 40.954 -3.844 RESID 118 (D): H 8.847 8.847 8.658 0.189 RESID 119 (E): N 119.100 119.100 119.343 -0.243 RESID 119 (E): HA 4.070 4.070 4.450 -0.380 RESID 119 (E): C 176.500 176.500 177.541 -1.041 RESID 119 (E): CA 57.280 57.280 58.660 -1.380 RESID 119 (E): CB 26.430 26.430 29.621 -3.191 RESID 119 (E): H 8.626 8.626 8.451 0.175 RESID 120 (E): N 120.500 120.500 118.631 1.869 RESID 120 (E): HA 3.990 3.990 4.063 -0.073 RESID 120 (E): C 177.400 177.400 178.671 -1.271 RESID 120 (E): CA 56.590 56.590 59.393 -2.803 RESID 120 (E): CB 27.790 27.790 28.103 -0.313 RESID 120 (E): H 7.724 7.724 8.854 -1.130 RESID 121 (V): N 121.100 121.100 115.185 5.915 RESID 121 (V): HA 3.587 3.587 3.772 -0.185 RESID 121 (V): C 174.600 174.600 177.800 -3.200 RESID 121 (V): CA 64.310 64.310 65.513 -1.202 RESID 121 (V): CB 28.380 28.380 31.210 -2.830 RESID 121 (V): H 8.062 8.062 8.044 0.018 RESID 122 (D): N 119.600 119.600 121.374 -1.774 RESID 122 (D): HA 4.309 4.309 4.373 -0.064 RESID 122 (D): C 176.500 176.500 178.187 -1.687 RESID 122 (D): CA 55.000 55.000 57.309 -2.308 RESID 122 (D): CB 37.900 37.900 40.270 -2.370 RESID 122 (D): H 8.007 8.007 7.730 0.277 RESID 123 (E): N 119.300 119.300 117.859 1.441 RESID 123 (E): HA 3.998 3.998 4.272 -0.274 RESID 123 (E): C 175.400 175.400 178.339 -2.939 RESID 123 (E): CA 56.660 56.660 57.943 -1.283 RESID 123 (E): CB 26.790 26.790 30.387 -3.597 RESID 123 (E): H 7.967 7.967 8.360 -0.393 RESID 124 (M): N 119.600 119.600 120.938 -1.338 RESID 124 (M): HA 4.033 4.033 4.275 -0.242 RESID 124 (M): C 176.500 176.500 178.466 -1.966 RESID 124 (M): CA 56.970 56.970 58.212 -1.242 RESID 124 (M): CB 30.470 30.470 32.466 -1.996 RESID 124 (M): H 7.789 7.789 8.513 -0.724 RESID 125 (I): N 118.500 118.500 116.653 1.847 RESID 125 (I): HA 3.499 3.499 3.769 -0.270 RESID 125 (I): C 174.600 174.600 177.436 -2.836 RESID 125 (I): CA 61.190 61.190 63.764 -2.574 RESID 125 (I): CB 33.510 33.510 37.502 -3.992 RESID 125 (I): H 7.940 7.940 7.744 0.196 RESID 126 (R): N 118.300 118.300 119.720 -1.420 RESID 126 (R): HA 4.008 4.008 4.047 -0.039 RESID 126 (R): C 176.800 176.800 178.282 -1.482 RESID 126 (R): CA 57.100 57.100 59.394 -2.294 RESID 126 (R): CB 27.570 27.570 30.336 -2.766 RESID 126 (R): H 8.168 8.168 7.239 0.929 RESID 127 (E): N 116.300 116.300 119.491 -3.191 RESID 127 (E): HA 3.983 3.983 4.202 -0.219 RESID 127 (E): C 174.700 174.700 177.493 -2.793 RESID 127 (E): CA 55.880 55.880 58.271 -2.391 RESID 127 (E): CB 26.940 26.940 29.595 -2.655 RESID 127 (E): H 7.918 7.918 7.976 -0.058 RESID 128 (A): N 119.100 119.100 119.968 -0.868 RESID 128 (A): HA 4.418 4.418 4.032 0.386 RESID 128 (A): CA 49.510 49.510 53.674 -4.164 RESID 128 (A): CB 18.740 18.740 18.838 -0.098 RESID 128 (A): H 7.354 7.354 7.634 -0.280 RESID 129 (D): N 117.400 117.400 117.642 -0.242 RESID 129 (D): HA 4.502 4.502 4.660 -0.158 RESID 129 (D): C 173.400 173.400 176.988 -3.588 RESID 129 (D): CA 51.410 51.410 53.080 -1.670 RESID 129 (D): CB 37.700 37.700 41.909 -4.209 RESID 129 (D): H 7.871 7.871 7.671 0.200 RESID 130 (I): N 128.000 128.000 121.369 6.631 RESID 130 (I): HA 3.917 3.917 3.952 -0.035 RESID 130 (I): C 175.300 175.300 176.430 -1.130 RESID 130 (I): CA 60.710 60.710 62.434 -1.724 RESID 130 (I): CB 35.810 35.810 37.462 -1.652 RESID 130 (I): H 8.384 8.384 8.487 -0.103 RESID 131 (D): N 116.800 116.800 121.893 -5.093 RESID 131 (D): HA 4.550 4.550 4.518 0.032 RESID 131 (D): C 175.600 175.600 177.561 -1.961 RESID 131 (D): CA 51.220 51.220 55.852 -4.632 RESID 131 (D): CB 37.230 37.230 41.143 -3.913 RESID 131 (D): H 8.281 8.281 7.845 0.436 RESID 132 (G): N 108.500 108.500 106.701 1.799 RESID 132 (G): C 172.600 172.600 174.873 -2.273 RESID 132 (G): CA 44.850 44.850 46.095 -1.245 RESID 132 (G): H 7.575 7.575 8.856 -1.281 RESID 133 (D): N 120.800 120.800 119.246 1.554 RESID 133 (D): HA 4.464 4.464 4.586 -0.122 RESID 133 (D): C 174.900 174.900 177.152 -2.252 RESID 133 (D): CA 50.990 50.990 53.079 -2.089 RESID 133 (D): CB 37.590 37.590 40.659 -3.069 RESID 133 (D): H 8.326 8.326 8.007 0.319 RESID 134 (G): N 112.900 112.900 109.092 3.808 RESID 134 (G): C 170.200 170.200 172.843 -2.643 RESID 134 (G): CA 43.050 43.050 45.437 -2.386 RESID 134 (G): H 10.310 10.310 7.748 2.562 RESID 135 (Q): N 115.400 115.400 120.841 -5.441 RESID 135 (Q): HA 4.860 4.860 4.752 0.108 RESID 135 (Q): C 172.100 172.100 173.623 -1.523 RESID 135 (Q): CA 50.530 50.530 54.416 -3.886 RESID 135 (Q): CB 30.020 30.020 32.939 -2.919 RESID 135 (Q): H 7.937 7.937 8.107 -0.170 RESID 136 (V): N 125.500 125.500 121.883 3.617 RESID 136 (V): HA 5.190 5.190 4.604 0.586 RESID 136 (V): C 173.200 173.200 174.597 -1.397 RESID 136 (V): CA 59.100 59.100 60.750 -1.650 RESID 136 (V): CB 30.920 30.920 34.741 -3.821 RESID 136 (V): H 9.112 9.112 8.595 0.517 RESID 137 (N): N 129.000 129.000 122.980 6.020 RESID 137 (N): HA 5.232 5.232 5.279 -0.047 RESID 137 (N): C 172.200 172.200 174.835 -2.635 RESID 137 (N): CA 48.460 48.460 51.906 -3.446 RESID 137 (N): CB 35.690 35.690 41.781 -6.090 RESID 137 (N): H 9.509 9.509 7.876 1.633 RESID 138 (Y): N 118.400 118.400 122.865 -4.465 RESID 138 (Y): HA 3.424 3.424 4.405 -0.981 RESID 138 (Y): C 173.500 173.500 177.225 -3.725 RESID 138 (Y): CA 60.030 60.030 62.584 -2.554 RESID 138 (Y): H 8.420 8.420 9.232 -0.812 RESID 139 (E): N 118.400 118.400 118.177 0.223 RESID 139 (E): HA 3.641 3.641 3.747 -0.106 RESID 139 (E): C 177.900 177.900 178.992 -1.092 RESID 139 (E): CA 57.740 57.740 60.138 -2.398 RESID 139 (E): CB 26.390 26.390 28.621 -2.231 RESID 139 (E): H 8.066 8.066 8.969 -0.903 RESID 140 (E): N 119.900 119.900 119.100 0.800 RESID 140 (E): C 176.700 176.700 178.702 -2.002 RESID 140 (E): CA 55.900 55.900 59.067 -3.167 RESID 140 (E): CB 27.200 27.200 29.132 -1.932 RESID 140 (E): H 8.728 8.728 8.312 0.416 RESID 141 (F): N 124.600 124.600 119.714 4.886 RESID 141 (F): HA 3.984 3.984 4.124 -0.140 RESID 141 (F): C 174.200 174.200 177.687 -3.487 RESID 141 (F): CA 58.960 58.960 62.060 -3.100 RESID 141 (F): CB 37.270 37.270 38.512 -1.242 RESID 141 (F): H 8.920 8.920 7.755 1.165 RESID 142 (V): N 119.300 119.300 117.685 1.615 RESID 142 (V): HA 3.121 3.121 3.524 -0.403 RESID 142 (V): C 176.900 176.900 177.234 -0.334 RESID 142 (V): CA 64.430 64.430 65.961 -1.531 RESID 142 (V): H 8.536 8.536 7.377 1.159 RESID 143 (Q): N 118.200 118.200 116.481 1.719 RESID 143 (Q): HA 3.851 3.851 4.000 -0.149 RESID 143 (Q): C 175.300 175.300 177.552 -2.252 RESID 143 (Q): CA 56.260 56.260 57.473 -1.213 RESID 143 (Q): H 7.404 7.404 7.242 0.162 RESID 144 (M): N 119.400 119.400 117.493 1.907 RESID 144 (M): HA 4.107 4.107 4.109 -0.002 RESID 144 (M): C 175.400 175.400 176.681 -1.281 RESID 144 (M): CA 55.500 55.500 58.036 -2.536 RESID 144 (M): CB 30.460 30.460 33.363 -2.903 RESID 144 (M): H 7.878 7.878 7.768 0.110 RESID 145 (M): N 115.000 115.000 116.923 -1.923 RESID 145 (M): HA 4.281 4.281 4.583 -0.302 RESID 145 (M): C 174.900 174.900 174.569 0.331 RESID 145 (M): CA 52.740 52.740 55.657 -2.917 RESID 145 (M): H 7.852 7.852 7.522 0.330 RESID 146 (T): N 111.100 111.100 115.944 -4.844 RESID 146 (T): HA 4.306 4.306 4.474 -0.168 RESID 146 (T): C 171.600 171.600 173.861 -2.261 RESID 146 (T): CA 59.830 59.830 61.975 -2.145 RESID 146 (T): CB 67.510 67.510 68.774 -1.264 RESID 146 (T): H 7.571 7.571 8.217 -0.646 RESID 147 (A): N 126.300 126.300 125.816 0.484 RESID 147 (A): HA 4.300 4.300 4.091 0.209 RESID 147 (A): C 174.000 174.000 177.006 -3.006 RESID 147 (A): CA 50.190 50.190 54.116 -3.926 RESID 147 (A): CB 16.480 16.480 19.466 -2.986 RESID 147 (A): H 7.723 7.723 7.886 -0.163 N HA C CA CB H RESID 3 (Q): ----- 0.206 -2.631 -3.949 -2.412 -0.346 RESID 4 (L): 2.756 -0.044 -0.174 -2.381 -2.629 0.083 RESID 5 (T): -3.569 0.155 -2.175 -2.381 -2.763 0.659 RESID 6 (E): -1.098 -0.066 -1.135 -1.433 -2.770 -0.015 RESID 7 (E): 1.369 0.069 -2.473 -1.879 -2.801 -0.095 RESID 8 (Q): 2.366 -0.488 -3.268 -2.429 -1.996 0.202 RESID 9 (I): -1.216 -0.146 -2.749 -1.176 -2.779 0.841 RESID 10 (A): 0.080 ----- -0.628 -2.122 -2.503 -0.318 RESID 11 (E): -0.198 0.216 -1.294 -2.477 -2.828 0.068 RESID 12 (F): 2.334 0.701 -1.757 -4.685 -3.565 0.203 RESID 13 (K): 3.487 -0.088 -2.373 -2.186 -3.050 1.511 RESID 14 (E): 2.294 -0.080 -2.189 -1.938 -2.861 -0.523 RESID 15 (A): 1.072 0.310 -2.699 -1.960 -2.517 0.090 RESID 16 (F): 0.894 -1.285 -2.694 -1.877 -2.154 0.984 RESID 17 (S): -1.776 -0.127 -3.267 -1.498 -2.834 0.103 RESID 18 (L): -2.826 0.078 -2.305 -3.134 -2.558 0.237 RESID 19 (F): 0.040 ----- -3.902 -4.681 -0.129 -0.230 RESID 20 (D): -0.724 0.013 -3.581 -4.758 -4.707 -0.029 RESID 21 (K): 5.063 0.077 -2.158 -3.202 -2.161 0.071 RESID 22 (D): -2.874 0.222 -2.091 -5.542 -4.082 0.304 RESID 23 (G): 0.134 ----- -1.333 -0.048 ----- -0.061 RESID 24 (D): 0.166 0.085 -1.604 -5.305 -5.922 -0.339 RESID 25 (G): 5.695 ----- -2.448 -1.765 ----- 2.587 RESID 26 (T): -8.759 0.893 -2.416 -4.763 -2.288 -0.393 RESID 27 (I): 0.017 0.433 -1.503 -1.842 -2.798 1.571 RESID 28 (T): 0.281 -0.210 -2.168 -2.638 -2.858 0.831 RESID 29 (T): -0.283 0.146 -2.034 -2.352 -3.420 0.141 RESID 30 (K): -0.939 0.162 -1.471 -2.824 -2.314 -0.077 RESID 31 (E): 2.380 0.076 -2.842 -2.485 -2.605 0.125 RESID 32 (L): -0.369 -0.252 -2.558 -1.970 -2.039 0.886 RESID 33 (G): 1.293 ----- -3.576 -1.799 ----- -0.218 RESID 34 (T): -1.434 -0.052 -1.872 -2.272 -2.528 0.409 RESID 35 (V): 0.725 -0.165 -0.514 -2.392 -3.040 -0.451 RESID 36 (M): 1.208 0.040 -1.299 -1.244 ----- 1.004 RESID 37 (R): 1.243 0.747 -0.883 -2.770 ----- 0.455 RESID 38 (S): 2.763 0.181 -3.892 -2.190 -2.737 -0.021 RESID 39 (L): 2.464 -0.076 -2.961 -1.999 ----- -0.078 RESID 40 (G): -2.497 ----- -2.621 -3.596 ----- -0.232 RESID 41 (Q): -4.362 0.026 -1.963 -3.433 -3.436 -0.795 RESID 42 (N): -6.382 -0.164 ----- -0.927 ----- 0.318 RESID 43 (P): ----- 0.677 -3.495 -6.063 -2.262 ----- RESID 44 (T): -0.173 0.747 -4.221 -8.809 0.152 0.774 RESID 45 (E): 0.616 -0.320 -2.108 -0.823 -3.153 0.214 RESID 46 (A): -3.226 0.071 -1.830 -2.959 -2.376 0.017 RESID 47 (E): 0.815 -0.146 -1.840 -2.316 -2.610 -0.245 RESID 48 (L): 0.654 0.050 -2.750 -1.827 -1.664 0.694 RESID 49 (Q): -1.704 -0.017 -2.146 -3.251 -2.343 -0.019 RESID 50 (D): 1.130 -0.063 -2.312 -1.915 -3.034 0.407 RESID 51 (M): -1.412 -0.067 -1.964 -2.462 -2.161 0.534 RESID 52 (I): -1.197 -0.017 -2.775 -3.569 1.577 -1.158 RESID 53 (N): -0.070 0.008 -2.677 -3.322 -2.826 0.661 RESID 54 (E): -4.419 -0.035 -3.370 -3.085 -1.976 -0.336 RESID 55 (V): -10.189 0.564 -4.413 -7.086 ----- -0.532 RESID 56 (D): 7.445 0.101 ----- -3.873 -3.521 -0.484 RESID 57 (A): 10.587 -0.025 -1.648 -1.558 -1.171 0.554 RESID 58 (D): -4.306 0.185 -1.734 -5.188 -3.417 0.385 RESID 59 (G): 1.782 ----- -0.813 -0.593 ----- -0.260 RESID 60 (N): 3.572 -0.245 0.005 -1.505 -1.708 0.197 RESID 61 (G): 6.269 ----- -2.690 -2.852 ----- 1.874 RESID 62 (T): 0.630 -0.463 -2.937 -2.527 -2.978 0.429 RESID 63 (I): -0.879 0.860 -1.918 -2.994 -4.537 0.037 RESID 64 (D): 1.227 0.726 -3.484 -5.768 -1.748 0.095 RESID 65 (F): -1.188 ----- ----- -1.974 ----- -0.041 RESID 66 (P): ----- ----- -1.502 -2.520 -3.301 ----- RESID 67 (E): -0.009 ----- -2.787 -3.323 -2.494 -0.847 RESID 68 (F): 1.532 ----- -2.629 -3.094 -1.509 1.055 RESID 69 (L): 0.178 -0.554 -2.374 -2.983 -3.468 -0.224 RESID 70 (T): 0.228 0.390 -2.948 -3.128 -3.021 -0.258 RESID 71 (M): 0.194 -0.225 -2.123 -2.843 -2.031 -0.745 RESID 72 (M): -0.264 0.011 -2.387 -4.074 -2.434 -0.091 RESID 73 (A): -0.003 0.155 -1.840 -3.042 -2.591 0.349 RESID 74 (R): -0.021 ----- -3.178 -3.131 -2.685 -0.059 RESID 75 (K): 1.573 0.055 -2.600 -2.837 ----- -0.210 RESID 76 (M): 0.598 -0.151 -1.328 0.609 ----- -0.108 RESID 77 (K): -4.752 -0.080 -2.967 -1.699 -3.425 -0.638 RESID 78 (D): -3.249 0.276 -3.894 -3.069 -2.919 -0.415 RESID 79 (T): 3.657 0.183 -4.036 -5.995 -1.675 -0.356 RESID 80 (D): 0.569 0.227 -4.140 -4.908 -1.353 -0.237 RESID 81 (S): 0.498 0.396 -3.085 -4.290 -1.734 0.750 RESID 82 (E): 0.041 0.281 -3.604 -3.582 -2.741 0.694 RESID 83 (E): 2.074 -0.121 -2.917 -1.908 ----- 0.679 RESID 84 (E): -0.723 0.015 -2.403 -1.980 -2.783 0.408 RESID 85 (I): 3.377 0.217 -2.166 -2.110 -3.044 -0.924 RESID 86 (R): 1.904 ----- -2.001 -2.110 -2.326 0.168 RESID 87 (E): -1.083 -0.025 -1.969 -2.511 -2.680 0.235 RESID 88 (A): 0.991 0.061 -2.638 -1.954 -2.700 0.398 RESID 89 (F): -1.593 -1.081 -3.341 -2.004 -2.612 0.670 RESID 90 (R): -3.558 0.030 -2.709 -3.024 -2.465 0.016 RESID 91 (V): -0.336 -0.189 -3.237 -3.253 ----- 0.134 RESID 92 (F): -2.134 ----- -1.743 -2.981 -2.231 -0.783 RESID 93 (D): -0.125 -0.209 -0.765 -3.127 ----- -0.214 RESID 94 (K): 1.633 -0.196 -1.673 -2.200 -2.373 -0.791 RESID 95 (D): -1.676 0.176 -2.873 -4.783 -3.794 0.025 RESID 96 (G): -0.820 ----- -2.943 -2.374 ----- -0.287 RESID 97 (N): -3.535 0.187 -1.777 -4.479 -3.343 -0.292 RESID 98 (G): 7.453 ----- -2.487 -1.306 ----- 3.184 RESID 99 (Y): -1.973 0.338 -3.941 -3.809 -0.921 -0.413 RESID 100 (I): 3.679 0.350 -3.139 -3.191 -2.845 1.793 RESID 101 (S): 0.761 ----- -3.149 -3.665 -1.073 0.421 RESID 102 (A): -1.015 -0.106 -2.238 -2.109 -2.895 0.170 RESID 103 (A): -2.154 ----- -0.996 -2.536 -2.438 -0.139 RESID 104 (E): 1.201 ----- -2.400 -2.217 -2.996 0.191 RESID 105 (L): -0.239 0.015 -2.308 -1.995 -7.410 0.276 RESID 106 (R): -1.406 ----- -1.934 -3.275 ----- 0.126 RESID 107 (H): 1.745 -0.052 -2.606 -2.517 ----- -0.024 RESID 108 (V): -1.270 -0.216 -2.750 -3.222 -2.272 0.422 RESID 109 (M): -1.590 0.100 -2.723 -2.963 -2.630 -0.209 RESID 110 (T): -0.347 0.087 -0.752 -2.857 -1.993 0.111 RESID 111 (N): 3.983 -0.013 -3.830 -2.371 -3.050 0.208 RESID 112 (L): -0.743 0.235 -2.016 -3.738 -3.338 0.442 RESID 113 (G): 2.529 ----- -0.479 -2.366 ----- 0.363 RESID 114 (E): 1.117 -0.252 -4.381 -3.451 -2.562 -0.749 RESID 115 (K): 3.907 0.259 -3.257 -5.528 -3.303 0.034 RESID 116 (L): 8.802 0.206 -1.293 -1.237 -2.105 0.526 RESID 117 (T): 3.843 0.231 -1.684 -4.128 -1.241 0.756 RESID 118 (D): 1.720 -0.438 -1.697 -0.931 -3.844 0.189 RESID 119 (E): -0.243 -0.380 -1.041 -1.380 -3.191 0.175 RESID 120 (E): 1.869 -0.073 -1.271 -2.803 -0.313 -1.130 RESID 121 (V): 5.915 -0.185 -3.200 -1.202 -2.830 0.018 RESID 122 (D): -1.774 -0.064 -1.687 -2.308 -2.370 0.277 RESID 123 (E): 1.441 -0.274 -2.939 -1.283 -3.597 -0.393 RESID 124 (M): -1.338 -0.242 -1.966 -1.242 -1.996 -0.724 RESID 125 (I): 1.847 -0.270 -2.836 -2.574 -3.992 0.196 RESID 126 (R): -1.420 -0.039 -1.482 -2.294 -2.766 0.929 RESID 127 (E): -3.191 -0.219 -2.793 -2.391 -2.655 -0.058 RESID 128 (A): -0.868 0.386 ----- -4.164 -0.098 -0.280 RESID 129 (D): -0.242 -0.158 -3.588 -1.670 -4.209 0.200 RESID 130 (I): 6.631 -0.035 -1.130 -1.724 -1.652 -0.103 RESID 131 (D): -5.093 0.032 -1.961 -4.632 -3.913 0.436 RESID 132 (G): 1.799 ----- -2.273 -1.245 ----- -1.281 RESID 133 (D): 1.554 -0.122 -2.252 -2.089 -3.069 0.319 RESID 134 (G): 3.808 ----- -2.643 -2.386 ----- 2.562 RESID 135 (Q): -5.441 0.108 -1.523 -3.886 -2.919 -0.170 RESID 136 (V): 3.617 0.586 -1.397 -1.650 -3.821 0.517 RESID 137 (N): 6.020 -0.047 -2.635 -3.446 -6.090 1.633 RESID 138 (Y): -4.465 -0.981 -3.725 -2.554 ----- -0.812 RESID 139 (E): 0.223 -0.106 -1.092 -2.398 -2.231 -0.903 RESID 140 (E): 0.800 ----- -2.002 -3.167 -1.932 0.416 RESID 141 (F): 4.886 -0.140 -3.487 -3.100 -1.242 1.165 RESID 142 (V): 1.615 -0.403 -0.334 -1.531 ----- 1.159 RESID 143 (Q): 1.719 -0.149 -2.252 -1.213 ----- 0.162 RESID 144 (M): 1.907 -0.002 -1.281 -2.536 -2.903 0.110 RESID 145 (M): -1.923 -0.302 0.331 -2.917 ----- 0.330 RESID 146 (T): -4.844 -0.168 -2.261 -2.145 -1.264 -0.646 RESID 147 (A): 0.484 0.209 -3.006 -3.926 -2.986 -0.163 DATA CS_STAT_INFO N RMS: 3.075 ppm Count: 143 Average Difference: -0.308 +/- 3.070 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 142 Average Difference: -0.026 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 2.510 ppm Count: 142 Average Difference: 2.326 +/- 0.945 ppm DATA CS_STAT_INFO CA RMS: 3.084 ppm Count: 146 Average Difference: 2.785 +/- 1.328 ppm DATA CS_STAT_INFO CB RMS: 2.861 ppm Count: 118 Average Difference: 2.635 +/- 1.120 ppm DATA CS_STAT_INFO HN RMS: 0.700 ppm Count: 144 Average Difference: -0.160 +/- 0.683 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (D): N 118.400 118.400 122.177 -3.777 RESID 2 (D): HA 4.614 4.614 4.790 -0.176 RESID 2 (D): C 173.000 173.000 176.059 -3.059 RESID 2 (D): CA 52.020 52.020 54.018 -1.998 RESID 2 (D): CB 38.820 38.820 41.416 -2.596 RESID 2 (D): H 8.311 8.311 8.424 -0.113 RESID 3 (Q): HA 4.354 4.354 4.199 0.155 RESID 3 (Q): C 173.000 173.000 175.744 -2.744 RESID 3 (Q): CA 52.910 52.910 56.028 -3.118 RESID 3 (Q): CB 27.150 27.150 29.496 -2.346 RESID 3 (Q): H 8.321 8.321 8.598 -0.277 RESID 4 (L): N 123.200 123.200 120.848 2.352 RESID 4 (L): HA 4.650 4.650 4.806 -0.155 RESID 4 (L): C 175.100 175.100 175.496 -0.396 RESID 4 (L): CA 51.790 51.790 54.045 -2.255 RESID 4 (L): CB 40.860 40.860 43.311 -2.451 RESID 4 (L): H 8.268 8.268 8.123 0.145 RESID 5 (T): N 113.000 113.000 116.940 -3.940 RESID 5 (T): HA 4.754 4.754 4.678 0.076 RESID 5 (T): C 172.800 172.800 174.805 -2.005 RESID 5 (T): CA 57.880 57.880 60.058 -2.178 RESID 5 (T): CB 68.480 68.480 71.602 -3.122 RESID 5 (T): H 8.682 8.682 7.678 1.004 RESID 6 (E): N 120.500 120.500 121.596 -1.096 RESID 6 (E): HA 3.963 3.963 4.012 -0.049 RESID 6 (E): C 176.800 176.800 178.371 -1.571 RESID 6 (E): CA 57.430 57.430 60.044 -2.614 RESID 6 (E): CB 26.520 26.520 29.567 -3.047 RESID 6 (E): H 8.990 8.990 8.888 0.102 RESID 7 (E): N 119.600 119.600 118.459 1.141 RESID 7 (E): HA 4.069 4.069 4.004 0.065 RESID 7 (E): C 176.500 176.500 179.125 -2.625 RESID 7 (E): CA 57.380 57.380 59.453 -2.073 RESID 7 (E): CB 26.430 26.430 29.306 -2.876 RESID 7 (E): H 8.668 8.668 8.618 0.050 RESID 8 (Q): N 120.100 120.100 118.641 1.459 RESID 8 (Q): HA 3.869 3.869 4.032 -0.163 RESID 8 (Q): C 175.700 175.700 178.790 -3.090 RESID 8 (Q): CA 55.950 55.950 58.645 -2.695 RESID 8 (Q): CB 26.810 26.810 28.889 -2.079 RESID 8 (Q): H 7.721 7.721 7.521 0.200 RESID 9 (I): N 119.600 119.600 120.191 -0.591 RESID 9 (I): HA 3.712 3.712 3.864 -0.152 RESID 9 (I): C 175.100 175.100 177.862 -2.762 RESID 9 (I): CA 63.530 63.530 65.026 -1.496 RESID 9 (I): CB 35.080 35.080 37.858 -2.778 RESID 9 (I): H 8.373 8.373 7.757 0.616 RESID 10 (A): N 121.300 121.300 122.279 -0.979 RESID 10 (A): C 178.400 178.400 179.286 -0.886 RESID 10 (A): CA 52.790 52.790 55.436 -2.646 RESID 10 (A): CB 15.360 15.360 17.941 -2.581 RESID 10 (A): H 7.984 7.984 8.444 -0.460 RESID 11 (E): N 119.500 119.500 119.688 -0.188 RESID 11 (E): HA 4.147 4.147 3.836 0.311 RESID 11 (E): C 177.900 177.900 179.110 -1.210 RESID 11 (E): CA 56.670 56.670 59.206 -2.536 RESID 11 (E): CB 26.500 26.500 29.209 -2.709 RESID 11 (E): H 7.779 7.779 7.696 0.083 RESID 12 (F): N 120.200 120.200 118.042 2.158 RESID 12 (F): HA 5.020 5.020 4.290 0.730 RESID 12 (F): C 176.100 176.100 177.943 -1.843 RESID 12 (F): CA 56.610 56.610 61.418 -4.808 RESID 12 (F): CB 35.280 35.280 38.625 -3.345 RESID 12 (F): H 8.562 8.562 7.406 1.156 RESID 13 (K): N 123.500 123.500 120.146 3.354 RESID 13 (K): HA 3.989 3.989 3.964 0.025 RESID 13 (K): C 176.700 176.700 178.820 -2.120 RESID 13 (K): CA 57.520 57.520 60.007 -2.486 RESID 13 (K): CB 29.310 29.310 32.416 -3.107 RESID 13 (K): H 9.161 9.161 8.039 1.122 RESID 14 (E): N 120.400 120.400 118.478 1.922 RESID 14 (E): HA 4.125 4.125 4.147 -0.022 RESID 14 (E): C 176.800 176.800 179.025 -2.225 RESID 14 (E): CA 56.730 56.730 58.813 -2.083 RESID 14 (E): CB 26.600 26.600 29.409 -2.809 RESID 14 (E): H 7.786 7.786 8.633 -0.848 RESID 15 (A): N 122.600 122.600 122.586 0.014 RESID 15 (A): HA 4.283 4.283 3.906 0.377 RESID 15 (A): C 176.400 176.400 179.497 -3.097 RESID 15 (A): CA 52.590 52.590 54.926 -2.336 RESID 15 (A): CB 15.540 15.540 18.131 -2.591 RESID 15 (A): H 7.981 7.981 8.363 -0.382 RESID 16 (F): N 119.400 119.400 118.557 0.843 RESID 16 (F): HA 3.206 3.206 4.436 -1.230 RESID 16 (F): C 174.600 174.600 177.382 -2.782 RESID 16 (F): CA 59.360 59.360 61.355 -1.995 RESID 16 (F): CB 37.040 37.040 39.346 -2.306 RESID 16 (F): H 8.796 8.796 8.228 0.568 RESID 17 (S): N 112.600 112.600 114.761 -2.161 RESID 17 (S): HA 4.028 4.028 4.163 -0.135 RESID 17 (S): C 172.400 172.400 176.004 -3.604 RESID 17 (S): CA 58.820 58.820 60.618 -1.798 RESID 17 (S): CB 60.680 60.680 63.371 -2.691 RESID 17 (S): H 7.898 7.898 7.745 0.153 RESID 18 (L): N 121.000 121.000 123.920 -2.920 RESID 18 (L): HA 3.995 3.995 3.913 0.082 RESID 18 (L): C 175.300 175.300 177.549 -2.249 RESID 18 (L): CA 54.490 54.490 57.411 -2.921 RESID 18 (L): CB 38.870 38.870 41.277 -2.407 RESID 18 (L): H 7.426 7.426 7.583 -0.157 RESID 19 (F): N 115.200 115.200 115.136 0.064 RESID 19 (F): C 174.100 174.100 178.090 -3.990 RESID 19 (F): CA 56.640 56.640 61.547 -4.907 RESID 19 (F): CB 38.250 38.250 38.350 -0.100 RESID 19 (F): H 7.309 7.309 7.380 -0.071 RESID 20 (D): N 117.700 117.700 117.836 -0.136 RESID 20 (D): HA 4.540 4.540 4.555 -0.015 RESID 20 (D): C 174.500 174.500 178.105 -3.605 RESID 20 (D): CA 49.720 49.720 54.983 -5.263 RESID 20 (D): CB 36.200 36.200 40.689 -4.489 RESID 20 (D): H 7.814 7.814 8.077 -0.263 RESID 21 (K): N 124.400 124.400 118.952 5.448 RESID 21 (K): HA 3.954 3.954 3.905 0.049 RESID 21 (K): C 175.500 175.500 177.763 -2.263 RESID 21 (K): CA 55.890 55.890 58.842 -2.952 RESID 21 (K): CB 30.060 30.060 32.230 -2.170 RESID 21 (K): H 7.652 7.652 7.335 0.317 RESID 22 (D): N 113.900 113.900 116.671 -2.771 RESID 22 (D): HA 4.585 4.585 4.382 0.203 RESID 22 (D): C 175.000 175.000 177.107 -2.107 RESID 22 (D): CA 50.130 50.130 55.657 -5.527 RESID 22 (D): CB 36.910 36.910 41.117 -4.207 RESID 22 (D): H 8.056 8.056 7.732 0.324 RESID 23 (G): N 109.200 109.200 109.070 0.130 RESID 23 (G): C 172.300 172.300 173.681 -1.381 RESID 23 (G): CA 44.590 44.590 44.593 -0.002 RESID 23 (G): H 7.660 7.660 7.707 -0.047 RESID 24 (D): N 118.600 118.600 119.404 -0.804 RESID 24 (D): HA 4.617 4.617 4.468 0.149 RESID 24 (D): C 174.200 174.200 176.353 -2.153 RESID 24 (D): CA 49.970 49.970 55.607 -5.637 RESID 24 (D): CB 35.090 35.090 40.898 -5.808 RESID 24 (D): H 8.052 8.052 8.440 -0.388 RESID 25 (G): N 113.400 113.400 108.909 4.491 RESID 25 (G): C 170.600 170.600 172.951 -2.351 RESID 25 (G): CA 43.160 43.160 45.338 -2.178 RESID 25 (G): H 10.570 10.570 8.004 2.566 RESID 26 (T): N 109.100 109.100 117.934 -8.834 RESID 26 (T): HA 5.271 5.271 4.507 0.764 RESID 26 (T): C 170.200 170.200 172.812 -2.612 RESID 26 (T): CA 57.170 57.170 62.202 -5.032 RESID 26 (T): CB 69.920 69.920 72.509 -2.589 RESID 26 (T): H 7.661 7.661 8.222 -0.561 RESID 27 (I): N 127.100 127.100 126.802 0.298 RESID 27 (I): HA 4.971 4.971 4.680 0.291 RESID 27 (I): C 173.400 173.400 174.752 -1.352 RESID 27 (I): CA 57.820 57.820 60.171 -2.351 RESID 27 (I): CB 36.720 36.720 39.484 -2.764 RESID 27 (I): H 9.766 9.766 8.264 1.502 RESID 28 (T): N 116.500 116.500 117.205 -0.705 RESID 28 (T): HA 4.802 4.802 5.001 -0.199 RESID 28 (T): C 173.900 173.900 175.972 -2.072 RESID 28 (T): CA 56.980 56.980 59.608 -2.628 RESID 28 (T): CB 69.730 69.730 72.116 -2.386 RESID 28 (T): H 8.458 8.458 8.379 0.079 RESID 29 (T): N 112.900 112.900 112.984 -0.084 RESID 29 (T): HA 4.169 4.169 4.024 0.145 RESID 29 (T): C 174.500 174.500 176.613 -2.113 RESID 29 (T): CA 63.940 63.940 66.459 -2.519 RESID 29 (T): CB 65.170 65.170 68.553 -3.383 RESID 29 (T): H 9.066 9.066 8.710 0.356 RESID 30 (K): N 120.800 120.800 121.748 -0.948 RESID 30 (K): HA 4.111 4.111 3.986 0.125 RESID 30 (K): C 177.200 177.200 179.067 -1.867 RESID 30 (K): CA 56.530 56.530 59.425 -2.895 RESID 30 (K): CB 29.960 29.960 32.282 -2.322 RESID 30 (K): H 7.664 7.664 7.697 -0.033 RESID 31 (E): N 121.400 121.400 119.265 2.135 RESID 31 (E): HA 4.065 4.065 4.044 0.021 RESID 31 (E): C 176.500 176.500 179.222 -2.722 RESID 31 (E): CA 56.580 56.580 58.935 -2.355 RESID 31 (E): CB 27.160 27.160 29.830 -2.670 RESID 31 (E): H 7.635 7.635 7.478 0.157 RESID 32 (L): N 120.600 120.600 121.176 -0.576 RESID 32 (L): HA 4.082 4.082 4.341 -0.259 RESID 32 (L): C 176.300 176.300 178.975 -2.675 RESID 32 (L): CA 55.410 55.410 57.406 -1.996 RESID 32 (L): CB 39.970 39.970 41.944 -1.974 RESID 32 (L): H 8.699 8.699 7.998 0.701 RESID 33 (G): N 105.600 105.600 104.228 1.372 RESID 33 (G): C 172.500 172.500 176.349 -3.849 RESID 33 (G): CA 45.720 45.720 47.411 -1.691 RESID 33 (G): H 8.616 8.616 8.872 -0.256 RESID 34 (T): N 118.000 118.000 119.285 -1.285 RESID 34 (T): HA 3.913 3.913 4.017 -0.104 RESID 34 (T): C 174.500 174.500 176.581 -2.081 RESID 34 (T): CA 64.250 64.250 66.107 -1.857 RESID 34 (T): CB 66.100 66.100 68.458 -2.358 RESID 34 (T): H 7.867 7.867 7.516 0.351 RESID 35 (V): N 122.100 122.100 121.482 0.618 RESID 35 (V): HA 3.458 3.458 3.670 -0.212 RESID 35 (V): C 176.500 176.500 177.310 -0.810 RESID 35 (V): CA 63.630 63.630 65.817 -2.187 RESID 35 (V): CB 28.120 28.120 30.928 -2.808 RESID 35 (V): H 7.613 7.613 7.851 -0.238 RESID 36 (M): N 118.400 118.400 117.461 0.939 RESID 36 (M): HA 4.095 4.095 4.051 0.044 RESID 36 (M): C 176.500 176.500 177.857 -1.357 RESID 36 (M): CA 56.420 56.420 57.689 -1.269 RESID 36 (M): H 8.440 8.440 7.434 1.006 RESID 37 (R): N 119.000 119.000 117.540 1.460 RESID 37 (R): HA 4.801 4.801 4.034 0.767 RESID 37 (R): C 178.500 178.500 179.354 -0.854 RESID 37 (R): CA 56.420 56.420 59.352 -2.932 RESID 37 (R): H 8.474 8.474 8.097 0.377 RESID 38 (S): N 118.800 118.800 116.065 2.735 RESID 38 (S): HA 4.380 4.380 4.253 0.127 RESID 38 (S): C 172.200 172.200 175.954 -3.754 RESID 38 (S): CA 58.930 58.930 61.246 -2.316 RESID 38 (S): CB 60.200 60.200 62.390 -2.190 RESID 38 (S): H 7.899 7.899 7.962 -0.063 RESID 39 (L): N 120.600 120.600 118.396 2.204 RESID 39 (L): HA 4.495 4.495 4.533 -0.038 RESID 39 (L): C 174.800 174.800 177.952 -3.152 RESID 39 (L): CA 51.930 51.930 54.390 -2.460 RESID 39 (L): H 7.364 7.364 7.487 -0.123 RESID 40 (G): N 106.800 106.800 109.104 -2.304 RESID 40 (G): C 171.700 171.700 174.351 -2.651 RESID 40 (G): CA 42.970 42.970 46.590 -3.620 RESID 40 (G): H 7.862 7.862 8.078 -0.216 RESID 41 (Q): N 118.400 118.400 122.621 -4.221 RESID 41 (Q): HA 4.480 4.480 4.456 0.024 RESID 41 (Q): C 171.400 171.400 173.500 -2.100 RESID 41 (Q): CA 51.890 51.890 55.240 -3.350 RESID 41 (Q): CB 28.080 28.080 31.273 -3.193 RESID 41 (Q): H 7.788 7.788 8.588 -0.800 RESID 42 (N): N 116.300 116.300 123.951 -7.651 RESID 42 (N): HA 5.193 5.193 5.382 -0.189 RESID 42 (N): CA 48.620 48.620 49.919 -1.299 RESID 42 (N): H 8.665 8.665 8.356 0.309 RESID 43 (P): HA 4.735 4.735 4.091 0.644 RESID 43 (P): C 175.100 175.100 178.597 -3.497 RESID 43 (P): CA 59.780 59.780 65.858 -6.077 RESID 43 (P): CB 29.390 29.390 31.704 -2.314 RESID 44 (T): N 112.900 112.900 112.978 -0.078 RESID 44 (T): HA 4.707 4.707 3.949 0.758 RESID 44 (T): C 172.600 172.600 176.821 -4.221 RESID 44 (T): CA 57.830 57.830 66.605 -8.775 RESID 44 (T): CB 68.490 68.490 68.327 0.163 RESID 44 (T): H 8.702 8.702 7.977 0.725 RESID 45 (E): N 120.800 120.800 120.187 0.613 RESID 45 (E): HA 3.975 3.975 4.290 -0.315 RESID 45 (E): C 176.300 176.300 178.471 -2.171 RESID 45 (E): CA 57.460 57.460 58.314 -0.854 RESID 45 (E): CB 26.420 26.420 29.585 -3.165 RESID 45 (E): H 8.789 8.789 8.624 0.165 RESID 46 (A): N 120.700 120.700 123.683 -2.983 RESID 46 (A): HA 4.089 4.089 4.055 0.034 RESID 46 (A): C 177.700 177.700 179.772 -2.072 RESID 46 (A): CA 52.410 52.410 55.302 -2.892 RESID 46 (A): CB 15.650 15.650 17.931 -2.281 RESID 46 (A): H 8.241 8.241 8.220 0.021 RESID 47 (E): N 118.900 118.900 117.955 0.945 RESID 47 (E): HA 4.002 4.002 4.153 -0.151 RESID 47 (E): C 177.500 177.500 179.419 -1.919 RESID 47 (E): CA 56.410 56.410 58.741 -2.331 RESID 47 (E): CB 27.060 27.060 29.654 -2.594 RESID 47 (E): H 7.682 7.682 7.918 -0.236 RESID 48 (L): N 120.600 120.600 120.181 0.419 RESID 48 (L): HA 4.061 4.061 4.003 0.058 RESID 48 (L): C 175.900 175.900 178.699 -2.799 RESID 48 (L): CA 55.270 55.270 57.212 -1.942 RESID 48 (L): CB 39.740 39.740 41.478 -1.738 RESID 48 (L): H 8.169 8.169 7.483 0.686 RESID 49 (Q): N 118.200 118.200 119.766 -1.566 RESID 49 (Q): HA 3.827 3.827 3.848 -0.021 RESID 49 (Q): C 175.900 175.900 178.064 -2.164 RESID 49 (Q): CA 55.970 55.970 59.224 -3.255 RESID 49 (Q): CB 25.520 25.520 27.879 -2.359 RESID 49 (Q): H 8.179 8.179 8.503 -0.324 RESID 50 (D): N 119.900 119.900 118.794 1.106 RESID 50 (D): HA 4.383 4.383 4.466 -0.083 RESID 50 (D): C 175.900 175.900 178.152 -2.252 RESID 50 (D): CA 54.950 54.950 56.776 -1.825 RESID 50 (D): CB 37.790 37.790 40.792 -3.002 RESID 50 (D): H 8.037 8.037 7.610 0.427 RESID 51 (M): N 119.300 119.300 120.800 -1.500 RESID 51 (M): HA 4.028 4.028 4.108 -0.080 RESID 51 (M): C 176.200 176.200 178.273 -2.073 RESID 51 (M): CA 56.710 56.710 59.181 -2.471 RESID 51 (M): CB 30.570 30.570 32.748 -2.178 RESID 51 (M): H 7.855 7.855 7.321 0.534 RESID 52 (I): N 118.200 118.200 119.549 -1.349 RESID 52 (I): HA 3.489 3.489 3.483 0.006 RESID 52 (I): C 175.100 175.100 177.897 -2.797 RESID 52 (I): CA 62.220 62.220 65.932 -3.712 RESID 52 (I): CB 39.330 39.330 37.750 1.580 RESID 52 (I): H 7.701 7.701 8.866 -1.165 RESID 53 (N): N 117.700 117.700 117.298 0.402 RESID 53 (N): HA 4.361 4.361 4.316 0.045 RESID 53 (N): C 174.800 174.800 177.232 -2.432 RESID 53 (N): CA 53.290 53.290 56.674 -3.384 RESID 53 (N): CB 35.440 35.440 38.449 -3.009 RESID 53 (N): H 8.529 8.529 7.838 0.691 RESID 54 (E): N 116.400 116.400 120.365 -3.965 RESID 54 (E): HA 4.021 4.021 3.991 0.030 RESID 54 (E): C 175.000 175.000 177.594 -2.594 RESID 54 (E): CA 56.240 56.240 59.224 -2.984 RESID 54 (E): CB 27.830 27.830 29.880 -2.050 RESID 54 (E): H 7.573 7.573 8.055 -0.482 RESID 55 (V): N 108.400 108.400 116.866 -8.466 RESID 55 (V): HA 4.446 4.446 3.888 0.558 RESID 55 (V): C 173.100 173.100 177.801 -4.701 RESID 55 (V): CA 58.090 58.090 65.177 -7.087 RESID 55 (V): H 7.204 7.204 7.734 -0.530 RESID 56 (D): N 126.900 126.900 120.131 6.769 RESID 56 (D): HA 4.638 4.638 4.509 0.129 RESID 56 (D): CA 51.050 51.050 55.145 -4.095 RESID 56 (D): CB 37.480 37.480 40.797 -3.317 RESID 56 (D): H 7.649 7.649 8.301 -0.652 RESID 57 (A): N 131.900 131.900 121.101 10.799 RESID 57 (A): HA 4.182 4.182 4.227 -0.045 RESID 57 (A): C 176.000 176.000 177.778 -1.778 RESID 57 (A): CA 51.690 51.690 53.076 -1.386 RESID 57 (A): CB 16.900 16.900 18.043 -1.143 RESID 57 (A): H 8.458 8.458 7.926 0.532 RESID 58 (D): N 113.800 113.800 118.513 -4.713 RESID 58 (D): HA 4.611 4.611 4.432 0.179 RESID 58 (D): C 175.200 175.200 176.952 -1.752 RESID 58 (D): CA 50.040 50.040 55.354 -5.314 RESID 58 (D): CB 37.200 37.200 40.708 -3.508 RESID 58 (D): H 8.125 8.125 7.645 0.480 RESID 59 (G): N 108.400 108.400 106.597 1.803 RESID 59 (G): C 172.500 172.500 173.371 -0.871 RESID 59 (G): CA 44.660 44.660 45.285 -0.625 RESID 59 (G): H 7.550 7.550 7.821 -0.271 RESID 60 (N): N 120.600 120.600 117.219 3.381 RESID 60 (N): HA 4.487 4.487 4.752 -0.265 RESID 60 (N): C 174.800 174.800 174.899 -0.099 RESID 60 (N): CA 51.180 51.180 52.554 -1.374 RESID 60 (N): CB 37.840 37.840 39.354 -1.514 RESID 60 (N): H 8.356 8.356 7.975 0.381 RESID 61 (G): N 113.300 113.300 106.685 6.615 RESID 61 (G): C 171.100 171.100 173.765 -2.665 RESID 61 (G): CA 42.830 42.830 45.825 -2.995 RESID 61 (G): H 10.610 10.610 8.734 1.876 RESID 62 (T): N 112.900 112.900 111.872 1.028 RESID 62 (T): HA 4.756 4.756 4.924 -0.168 RESID 62 (T): C 170.500 170.500 173.354 -2.854 RESID 62 (T): CA 57.050 57.050 59.627 -2.576 RESID 62 (T): CB 69.100 69.100 72.031 -2.931 RESID 62 (T): H 8.111 8.111 7.702 0.409 RESID 63 (I): N 123.900 123.900 123.779 0.121 RESID 63 (I): HA 5.152 5.152 4.274 0.878 RESID 63 (I): C 172.900 172.900 174.534 -1.634 RESID 63 (I): CA 57.360 57.360 60.345 -2.985 RESID 63 (I): CB 36.860 36.860 41.130 -4.270 RESID 63 (I): H 8.905 8.905 9.074 -0.169 RESID 64 (D): N 128.200 128.200 126.598 1.602 RESID 64 (D): HA 5.342 5.342 4.829 0.513 RESID 64 (D): C 173.700 173.700 177.159 -3.459 RESID 64 (D): CA 49.470 49.470 53.627 -4.157 RESID 64 (D): CB 39.650 39.650 42.031 -2.381 RESID 64 (D): H 8.778 8.778 8.445 0.333 RESID 65 (F): N 118.700 118.700 120.824 -2.124 RESID 65 (F): CA 61.020 61.020 64.187 -3.167 RESID 65 (F): H 8.903 8.903 9.070 -0.167 RESID 66 (P): C 177.400 177.400 178.689 -1.289 RESID 66 (P): CA 63.960 63.960 66.528 -2.568 RESID 66 (P): CB 28.060 28.060 31.325 -3.265 RESID 67 (E): N 117.600 117.600 117.346 0.254 RESID 67 (E): C 176.100 176.100 179.014 -2.914 RESID 67 (E): CA 56.070 56.070 59.323 -3.253 RESID 67 (E): CB 26.750 26.750 29.262 -2.513 RESID 67 (E): H 7.894 7.894 8.628 -0.734 RESID 68 (F): N 123.500 123.500 122.059 1.441 RESID 68 (F): C 174.400 174.400 177.015 -2.615 RESID 68 (F): CA 58.610 58.610 61.868 -3.258 RESID 68 (F): CB 37.520 37.520 39.010 -1.490 RESID 68 (F): H 8.826 8.826 8.074 0.752 RESID 69 (L): N 119.000 119.000 118.972 0.028 RESID 69 (L): HA 3.334 3.334 3.899 -0.565 RESID 69 (L): C 176.600 176.600 179.174 -2.574 RESID 69 (L): CA 55.350 55.350 58.386 -3.036 RESID 69 (L): CB 38.180 38.180 41.615 -3.435 RESID 69 (L): H 8.321 8.321 8.800 -0.479 RESID 70 (T): N 115.500 115.500 115.165 0.335 RESID 70 (T): HA 4.317 4.317 3.928 0.389 RESID 70 (T): C 173.400 173.400 176.391 -2.991 RESID 70 (T): CA 63.720 63.720 66.739 -3.019 RESID 70 (T): CB 65.630 65.630 68.613 -2.983 RESID 70 (T): H 7.476 7.476 7.675 -0.199 RESID 71 (M): N 121.700 121.700 121.479 0.221 RESID 71 (M): HA 3.758 3.758 3.965 -0.207 RESID 71 (M): C 175.600 175.600 177.569 -1.969 RESID 71 (M): CA 56.370 56.370 59.129 -2.759 RESID 71 (M): CB 30.590 30.590 32.523 -1.933 RESID 71 (M): H 7.774 7.774 8.358 -0.584 RESID 72 (M): N 116.900 116.900 117.488 -0.588 RESID 72 (M): HA 3.993 3.993 3.949 0.044 RESID 72 (M): C 175.900 175.900 178.680 -2.780 RESID 72 (M): CA 53.200 53.200 57.500 -4.300 RESID 72 (M): CB 28.520 28.520 31.083 -2.563 RESID 72 (M): H 8.082 8.082 8.230 -0.148 RESID 73 (A): N 122.300 122.300 121.627 0.673 RESID 73 (A): HA 4.074 4.074 4.011 0.063 RESID 73 (A): C 177.200 177.200 179.427 -2.227 RESID 73 (A): CA 51.970 51.970 54.873 -2.903 RESID 73 (A): CB 15.740 15.740 18.524 -2.784 RESID 73 (A): H 8.149 8.149 7.881 0.268 RESID 74 (R): N 116.600 116.600 117.621 -1.021 RESID 74 (R): C 175.200 175.200 178.397 -3.197 RESID 74 (R): CA 55.560 55.560 58.442 -2.882 RESID 74 (R): CB 27.650 27.650 30.387 -2.737 RESID 74 (R): H 7.564 7.564 7.427 0.137 RESID 75 (K): N 118.800 118.800 117.133 1.667 RESID 75 (K): HA 4.195 4.195 4.117 0.078 RESID 75 (K): C 175.100 175.100 177.473 -2.373 RESID 75 (K): CA 54.730 54.730 57.659 -2.929 RESID 75 (K): H 7.668 7.668 8.235 -0.567 RESID 76 (M): N 118.300 118.300 118.110 0.190 RESID 76 (M): HA 4.331 4.331 4.574 -0.243 RESID 76 (M): C 173.900 173.900 174.759 -0.859 RESID 76 (M): CA 54.010 54.010 53.012 0.998 RESID 76 (M): H 7.861 7.861 7.776 0.085 RESID 77 (K): N 120.200 120.200 123.669 -3.469 RESID 77 (K): HA 4.298 4.298 4.293 0.005 RESID 77 (K): C 173.800 173.800 176.769 -2.969 RESID 77 (K): CA 54.070 54.070 55.946 -1.876 RESID 77 (K): CB 30.370 30.370 33.769 -3.399 RESID 77 (K): H 7.797 7.797 8.454 -0.657 RESID 78 (D): N 121.400 121.400 123.697 -2.297 RESID 78 (D): HA 4.673 4.673 4.397 0.276 RESID 78 (D): C 173.900 173.900 177.000 -3.100 RESID 78 (D): CA 51.900 51.900 55.684 -3.784 RESID 78 (D): CB 38.510 38.510 40.962 -2.451 RESID 78 (D): H 8.191 8.191 8.572 -0.381 RESID 79 (T): N 114.600 114.600 107.023 7.577 RESID 79 (T): HA 4.263 4.263 4.254 0.009 RESID 79 (T): C 171.900 171.900 174.825 -2.925 RESID 79 (T): CA 59.510 59.510 63.811 -4.301 RESID 79 (T): CB 67.090 67.090 68.974 -1.884 RESID 79 (T): H 8.063 8.063 8.241 -0.178 RESID 80 (D): N 123.100 123.100 122.315 0.785 RESID 80 (D): HA 4.712 4.712 4.670 0.042 RESID 80 (D): C 173.900 173.900 177.748 -3.848 RESID 80 (D): CA 51.900 51.900 54.739 -2.839 RESID 80 (D): CB 38.670 38.670 39.911 -1.241 RESID 80 (D): H 8.423 8.423 8.521 -0.098 RESID 81 (S): N 116.900 116.900 116.650 0.250 RESID 81 (S): HA 4.498 4.498 4.155 0.343 RESID 81 (S): C 172.700 172.700 175.896 -3.196 RESID 81 (S): CA 56.360 56.360 61.831 -5.471 RESID 81 (S): CB 61.310 61.310 62.946 -1.636 RESID 81 (S): H 8.357 8.357 7.939 0.417 RESID 82 (E): N 122.800 122.800 122.016 0.784 RESID 82 (E): HA 4.128 4.128 3.840 0.288 RESID 82 (E): C 175.300 175.300 177.945 -2.645 RESID 82 (E): CA 56.270 56.270 59.487 -3.217 RESID 82 (E): CB 26.750 26.750 29.300 -2.550 RESID 82 (E): H 8.532 8.532 8.035 0.497 RESID 83 (E): N 119.400 119.400 117.393 2.007 RESID 83 (E): HA 4.034 4.034 4.133 -0.099 RESID 83 (E): C 176.000 176.000 179.658 -3.658 RESID 83 (E): CA 57.070 57.070 59.057 -1.988 RESID 83 (E): H 8.365 8.365 7.703 0.662 RESID 84 (E): N 118.700 118.700 120.487 -1.787 RESID 84 (E): HA 4.147 4.147 4.147 -0.000 RESID 84 (E): C 177.000 177.000 179.296 -2.296 RESID 84 (E): CA 56.670 56.670 58.770 -2.100 RESID 84 (E): CB 26.800 26.800 29.187 -2.387 RESID 84 (E): H 8.073 8.073 7.737 0.336 RESID 85 (I): N 122.200 122.200 119.705 2.495 RESID 85 (I): HA 3.994 3.994 3.704 0.290 RESID 85 (I): C 175.300 175.300 177.250 -1.950 RESID 85 (I): CA 62.130 62.130 64.109 -1.979 RESID 85 (I): CB 34.500 34.500 37.444 -2.944 RESID 85 (I): H 8.043 8.043 8.816 -0.773 RESID 86 (R): N 121.700 121.700 120.030 1.670 RESID 86 (R): C 176.700 176.700 178.361 -1.661 RESID 86 (R): CA 57.360 57.360 59.871 -2.511 RESID 86 (R): CB 27.050 27.050 29.936 -2.886 RESID 86 (R): H 8.415 8.415 7.792 0.623 RESID 87 (E): N 118.600 118.600 118.690 -0.090 RESID 87 (E): HA 4.109 4.109 4.147 -0.038 RESID 87 (E): C 175.900 175.900 178.174 -2.274 RESID 87 (E): CA 56.430 56.430 58.864 -2.434 RESID 87 (E): CB 26.550 26.550 29.291 -2.741 RESID 87 (E): H 8.056 8.056 7.804 0.252 RESID 88 (A): N 122.000 122.000 122.018 -0.018 RESID 88 (A): HA 4.218 4.218 4.099 0.119 RESID 88 (A): C 176.600 176.600 179.659 -3.059 RESID 88 (A): CA 52.450 52.450 54.730 -2.280 RESID 88 (A): CB 15.300 15.300 17.824 -2.524 RESID 88 (A): H 7.934 7.934 7.415 0.519 RESID 89 (F): N 118.900 118.900 119.847 -0.947 RESID 89 (F): HA 3.151 3.151 4.298 -1.147 RESID 89 (F): C 173.800 173.800 177.290 -3.490 RESID 89 (F): CA 59.500 59.500 61.081 -1.581 RESID 89 (F): CB 36.370 36.370 39.046 -2.676 RESID 89 (F): H 8.537 8.537 7.975 0.562 RESID 90 (R): N 115.600 115.600 119.376 -3.776 RESID 90 (R): HA 3.864 3.864 3.832 0.032 RESID 90 (R): C 175.500 175.500 178.323 -2.823 RESID 90 (R): CA 56.110 56.110 58.935 -2.825 RESID 90 (R): CB 27.650 27.650 30.246 -2.596 RESID 90 (R): H 7.656 7.656 7.529 0.127 RESID 91 (V): N 118.300 118.300 118.670 -0.370 RESID 91 (V): HA 3.487 3.487 3.689 -0.202 RESID 91 (V): C 174.700 174.700 177.672 -2.972 RESID 91 (V): CA 63.010 63.010 66.073 -3.063 RESID 91 (V): H 7.496 7.496 7.657 -0.161 RESID 92 (F): N 116.300 116.300 118.056 -1.756 RESID 92 (F): C 174.300 174.300 175.770 -1.470 RESID 92 (F): CA 57.410 57.410 60.271 -2.861 RESID 92 (F): CB 37.620 37.620 39.815 -2.195 RESID 92 (F): H 7.460 7.460 8.152 -0.692 RESID 93 (D): N 116.900 116.900 116.820 0.080 RESID 93 (D): HA 4.504 4.504 4.685 -0.181 RESID 93 (D): C 174.900 174.900 175.606 -0.706 RESID 93 (D): CA 49.540 49.540 52.808 -3.268 RESID 93 (D): H 7.821 7.821 7.734 0.087 RESID 94 (K): N 125.900 125.900 124.851 1.049 RESID 94 (K): HA 3.888 3.888 4.054 -0.166 RESID 94 (K): C 175.700 175.700 177.470 -1.770 RESID 94 (K): CA 56.410 56.410 58.668 -2.258 RESID 94 (K): CB 30.170 30.170 32.557 -2.388 RESID 94 (K): H 7.689 7.689 8.517 -0.828 RESID 95 (D): N 114.000 114.000 115.994 -1.994 RESID 95 (D): HA 4.554 4.554 4.356 0.198 RESID 95 (D): C 175.100 175.100 178.246 -3.146 RESID 95 (D): CA 50.320 50.320 55.210 -4.890 RESID 95 (D): CB 36.990 36.990 40.747 -3.757 RESID 95 (D): H 8.179 8.179 8.097 0.082 RESID 96 (G): N 109.300 109.300 109.719 -0.419 RESID 96 (G): C 172.500 172.500 175.101 -2.601 RESID 96 (G): CA 44.500 44.500 46.833 -2.333 RESID 96 (G): H 7.765 7.765 8.900 -1.135 RESID 97 (N): N 119.600 119.600 122.489 -2.889 RESID 97 (N): HA 4.644 4.644 4.603 0.041 RESID 97 (N): C 173.400 173.400 175.504 -2.104 RESID 97 (N): CA 50.070 50.070 53.800 -3.730 RESID 97 (N): CB 35.520 35.520 39.241 -3.721 RESID 97 (N): H 8.302 8.302 8.320 -0.018 RESID 98 (G): N 113.000 113.000 106.568 6.432 RESID 98 (G): C 169.800 169.800 172.361 -2.561 RESID 98 (G): CA 42.510 42.510 44.395 -1.885 RESID 98 (G): H 10.620 10.620 7.520 3.100 RESID 99 (Y): N 115.900 115.900 118.056 -2.156 RESID 99 (Y): HA 5.036 5.036 4.699 0.337 RESID 99 (Y): C 171.900 171.900 175.847 -3.947 RESID 99 (Y): CA 53.390 53.390 57.453 -4.063 RESID 99 (Y): CB 40.530 40.530 41.477 -0.947 RESID 99 (Y): H 7.597 7.597 8.097 -0.500 RESID 100 (I): N 127.400 127.400 123.929 3.471 RESID 100 (I): HA 4.779 4.779 4.627 0.152 RESID 100 (I): C 172.900 172.900 176.204 -3.304 RESID 100 (I): CA 57.660 57.660 60.698 -3.038 RESID 100 (I): CB 35.950 35.950 38.728 -2.778 RESID 100 (I): H 10.120 10.120 8.419 1.701 RESID 101 (S): N 123.800 123.800 123.378 0.422 RESID 101 (S): C 172.600 172.600 175.532 -2.932 RESID 101 (S): CA 53.180 53.180 56.944 -3.764 RESID 101 (S): CB 63.970 63.970 65.462 -1.492 RESID 101 (S): H 8.944 8.944 8.228 0.716 RESID 102 (A): N 122.900 122.900 123.604 -0.704 RESID 102 (A): HA 3.914 3.914 4.029 -0.115 RESID 102 (A): C 176.700 176.700 178.855 -2.155 RESID 102 (A): CA 53.300 53.300 55.475 -2.175 RESID 102 (A): CB 15.450 15.450 18.324 -2.874 RESID 102 (A): H 9.178 9.178 8.723 0.455 RESID 103 (A): N 118.400 118.400 120.485 -2.085 RESID 103 (A): C 178.700 178.700 179.942 -1.242 RESID 103 (A): CA 52.550 52.550 55.119 -2.569 RESID 103 (A): CB 15.880 15.880 18.266 -2.386 RESID 103 (A): H 8.205 8.205 8.391 -0.186 RESID 104 (E): N 119.700 119.700 118.428 1.272 RESID 104 (E): C 176.600 176.600 178.895 -2.295 RESID 104 (E): CA 56.640 56.640 58.883 -2.243 RESID 104 (E): CB 26.640 26.640 29.615 -2.975 RESID 104 (E): H 7.835 7.835 7.690 0.145 RESID 105 (L): N 121.000 121.000 121.388 -0.388 RESID 105 (L): HA 4.099 4.099 4.084 0.015 RESID 105 (L): C 175.800 175.800 178.070 -2.270 RESID 105 (L): CA 55.660 55.660 57.735 -2.075 RESID 105 (L): CB 34.560 34.560 41.897 -7.337 RESID 105 (L): H 8.571 8.571 8.086 0.485 RESID 106 (R): N 117.500 117.500 118.960 -1.460 RESID 106 (R): C 176.000 176.000 178.275 -2.275 RESID 106 (R): CA 57.230 57.230 60.419 -3.189 RESID 106 (R): H 8.522 8.522 8.191 0.331 RESID 107 (H): N 119.000 119.000 117.680 1.320 RESID 107 (H): HA 4.286 4.286 4.356 -0.070 RESID 107 (H): C 174.900 174.900 177.323 -2.423 RESID 107 (H): CA 57.090 57.090 59.712 -2.622 RESID 107 (H): H 7.889 7.889 7.900 -0.011 RESID 108 (V): N 118.900 118.900 120.045 -1.145 RESID 108 (V): HA 3.485 3.485 3.617 -0.132 RESID 108 (V): C 175.400 175.400 178.299 -2.899 RESID 108 (V): CA 63.520 63.520 66.504 -2.984 RESID 108 (V): CB 29.200 29.200 31.456 -2.256 RESID 108 (V): H 7.958 7.958 7.538 0.419 RESID 109 (M): N 116.400 116.400 117.930 -1.530 RESID 109 (M): HA 4.331 4.331 4.189 0.142 RESID 109 (M): C 176.000 176.000 178.819 -2.819 RESID 109 (M): CA 54.910 54.910 57.922 -3.012 RESID 109 (M): CB 28.750 28.750 31.450 -2.700 RESID 109 (M): H 8.247 8.247 8.795 -0.548 RESID 110 (T): N 114.900 114.900 115.832 -0.932 RESID 110 (T): HA 4.152 4.152 3.957 0.195 RESID 110 (T): C 175.000 175.000 176.649 -1.649 RESID 110 (T): CA 63.270 63.270 66.423 -3.153 RESID 110 (T): CB 66.230 66.230 68.536 -2.306 RESID 110 (T): H 8.125 8.125 8.242 -0.117 RESID 111 (N): N 122.200 122.200 118.845 3.355 RESID 111 (N): HA 4.437 4.437 4.449 -0.012 RESID 111 (N): C 173.700 173.700 177.191 -3.491 RESID 111 (N): CA 53.070 53.070 55.292 -2.222 RESID 111 (N): CB 35.820 35.820 38.667 -2.847 RESID 111 (N): H 7.867 7.867 7.685 0.182 RESID 112 (L): N 119.100 119.100 120.014 -0.914 RESID 112 (L): HA 4.333 4.333 4.060 0.273 RESID 112 (L): C 174.700 174.700 176.697 -1.997 RESID 112 (L): CA 52.760 52.760 56.409 -3.649 RESID 112 (L): CB 39.450 39.450 42.641 -3.191 RESID 112 (L): H 7.850 7.850 7.322 0.528 RESID 113 (G): N 106.800 106.800 104.334 2.466 RESID 113 (G): C 171.700 171.700 172.288 -0.588 RESID 113 (G): CA 42.790 42.790 44.945 -2.155 RESID 113 (G): H 7.830 7.830 7.415 0.415 RESID 114 (E): N 120.600 120.600 119.837 0.763 RESID 114 (E): HA 4.400 4.400 4.653 -0.253 RESID 114 (E): C 172.800 172.800 177.226 -4.426 RESID 114 (E): CA 52.670 52.670 56.051 -3.381 RESID 114 (E): CB 27.960 27.960 30.347 -2.387 RESID 114 (E): H 7.914 7.914 8.648 -0.734 RESID 115 (K): N 124.000 124.000 120.161 3.839 RESID 115 (K): HA 4.357 4.357 4.129 0.228 RESID 115 (K): C 173.000 173.000 176.136 -3.136 RESID 115 (K): CA 53.020 53.020 58.573 -5.553 RESID 115 (K): CB 29.410 29.410 32.881 -3.471 RESID 115 (K): H 8.505 8.505 8.476 0.029 RESID 116 (L): N 125.000 125.000 116.197 8.803 RESID 116 (L): HA 4.759 4.759 4.628 0.131 RESID 116 (L): C 175.300 175.300 176.327 -1.027 RESID 116 (L): CA 51.420 51.420 52.388 -0.968 RESID 116 (L): CB 42.110 42.110 44.826 -2.716 RESID 116 (L): H 8.076 8.076 7.633 0.443 RESID 117 (T): N 114.500 114.500 110.727 3.773 RESID 117 (T): HA 4.453 4.453 4.248 0.205 RESID 117 (T): C 172.800 172.800 174.354 -1.554 RESID 117 (T): CA 57.970 57.970 61.950 -3.980 RESID 117 (T): CB 68.610 68.610 69.893 -1.283 RESID 117 (T): H 9.116 9.116 8.298 0.818 RESID 118 (D): N 121.000 121.000 119.310 1.690 RESID 118 (D): HA 4.196 4.196 4.638 -0.442 RESID 118 (D): C 175.900 175.900 177.530 -1.630 RESID 118 (D): CA 55.360 55.360 56.281 -0.920 RESID 118 (D): CB 37.110 37.110 40.978 -3.869 RESID 118 (D): H 8.847 8.847 8.659 0.188 RESID 119 (E): N 119.100 119.100 119.089 0.011 RESID 119 (E): HA 4.070 4.070 4.414 -0.344 RESID 119 (E): C 176.500 176.500 177.401 -0.901 RESID 119 (E): CA 57.280 57.280 58.438 -1.158 RESID 119 (E): CB 26.430 26.430 29.584 -3.154 RESID 119 (E): H 8.626 8.626 8.416 0.210 RESID 120 (E): N 120.500 120.500 118.465 2.035 RESID 120 (E): HA 3.990 3.990 4.062 -0.072 RESID 120 (E): C 177.400 177.400 178.685 -1.285 RESID 120 (E): CA 56.590 56.590 59.327 -2.736 RESID 120 (E): CB 27.790 27.790 28.142 -0.352 RESID 120 (E): H 7.724 7.724 8.783 -1.059 RESID 121 (V): N 121.100 121.100 115.139 5.961 RESID 121 (V): HA 3.587 3.587 3.822 -0.235 RESID 121 (V): C 174.600 174.600 177.547 -2.947 RESID 121 (V): CA 64.310 64.310 65.449 -1.139 RESID 121 (V): CB 28.380 28.380 31.221 -2.841 RESID 121 (V): H 8.062 8.062 7.909 0.153 RESID 122 (D): N 119.600 119.600 121.724 -2.124 RESID 122 (D): HA 4.309 4.309 4.330 -0.021 RESID 122 (D): C 176.500 176.500 178.825 -2.325 RESID 122 (D): CA 55.000 55.000 57.408 -2.408 RESID 122 (D): CB 37.900 37.900 40.105 -2.205 RESID 122 (D): H 8.007 8.007 7.679 0.328 RESID 123 (E): N 119.300 119.300 119.175 0.125 RESID 123 (E): HA 3.998 3.998 4.030 -0.032 RESID 123 (E): C 175.400 175.400 178.828 -3.428 RESID 123 (E): CA 56.660 56.660 58.819 -2.159 RESID 123 (E): CB 26.790 26.790 29.394 -2.604 RESID 123 (E): H 7.967 7.967 8.051 -0.084 RESID 124 (M): N 119.600 119.600 120.505 -0.905 RESID 124 (M): HA 4.033 4.033 4.206 -0.173 RESID 124 (M): C 176.500 176.500 178.620 -2.120 RESID 124 (M): CA 56.970 56.970 58.143 -1.173 RESID 124 (M): CB 30.470 30.470 32.423 -1.953 RESID 124 (M): H 7.789 7.789 7.924 -0.135 RESID 125 (I): N 118.500 118.500 117.001 1.499 RESID 125 (I): HA 3.499 3.499 3.726 -0.227 RESID 125 (I): C 174.600 174.600 177.665 -3.065 RESID 125 (I): CA 61.190 61.190 63.873 -2.683 RESID 125 (I): CB 33.510 33.510 37.513 -4.003 RESID 125 (I): H 7.940 7.940 7.979 -0.039 RESID 126 (R): N 118.300 118.300 118.991 -0.691 RESID 126 (R): HA 4.008 4.008 4.114 -0.106 RESID 126 (R): C 176.800 176.800 178.421 -1.621 RESID 126 (R): CA 57.100 57.100 59.086 -1.986 RESID 126 (R): CB 27.570 27.570 30.585 -3.015 RESID 126 (R): H 8.168 8.168 7.585 0.583 RESID 127 (E): N 116.300 116.300 119.747 -3.447 RESID 127 (E): HA 3.983 3.983 4.199 -0.216 RESID 127 (E): C 174.700 174.700 177.594 -2.894 RESID 127 (E): CA 55.880 55.880 58.224 -2.344 RESID 127 (E): CB 26.940 26.940 29.513 -2.573 RESID 127 (E): H 7.918 7.918 8.265 -0.347 RESID 128 (A): N 119.100 119.100 121.229 -2.129 RESID 128 (A): HA 4.418 4.418 4.173 0.245 RESID 128 (A): CA 49.510 49.510 54.084 -4.574 RESID 128 (A): CB 18.740 18.740 18.840 -0.101 RESID 128 (A): H 7.354 7.354 7.560 -0.206 RESID 129 (D): N 117.400 117.400 117.271 0.129 RESID 129 (D): HA 4.502 4.502 4.660 -0.158 RESID 129 (D): C 173.400 173.400 176.303 -2.903 RESID 129 (D): CA 51.410 51.410 53.074 -1.664 RESID 129 (D): CB 37.700 37.700 43.024 -5.324 RESID 129 (D): H 7.871 7.871 7.557 0.314 RESID 130 (I): N 128.000 128.000 117.370 10.630 RESID 130 (I): HA 3.917 3.917 4.216 -0.299 RESID 130 (I): C 175.300 175.300 176.131 -0.831 RESID 130 (I): CA 60.710 60.710 61.303 -0.593 RESID 130 (I): CB 35.810 35.810 37.881 -2.071 RESID 130 (I): H 8.384 8.384 8.307 0.077 RESID 131 (D): N 116.800 116.800 122.129 -5.329 RESID 131 (D): HA 4.550 4.550 4.465 0.085 RESID 131 (D): C 175.600 175.600 177.678 -2.078 RESID 131 (D): CA 51.220 51.220 56.382 -5.162 RESID 131 (D): CB 37.230 37.230 41.002 -3.772 RESID 131 (D): H 8.281 8.281 7.922 0.359 RESID 132 (G): N 108.500 108.500 106.838 1.662 RESID 132 (G): C 172.600 172.600 174.924 -2.324 RESID 132 (G): CA 44.850 44.850 46.417 -1.567 RESID 132 (G): H 7.575 7.575 8.805 -1.230 RESID 133 (D): N 120.800 120.800 119.759 1.041 RESID 133 (D): HA 4.464 4.464 4.541 -0.077 RESID 133 (D): C 174.900 174.900 177.037 -2.137 RESID 133 (D): CA 50.990 50.990 53.544 -2.554 RESID 133 (D): CB 37.590 37.590 40.472 -2.882 RESID 133 (D): H 8.326 8.326 8.104 0.222 RESID 134 (G): N 112.900 112.900 108.365 4.535 RESID 134 (G): C 170.200 170.200 172.977 -2.777 RESID 134 (G): CA 43.050 43.050 45.535 -2.485 RESID 134 (G): H 10.310 10.310 8.403 1.907 RESID 135 (Q): N 115.400 115.400 121.916 -6.516 RESID 135 (Q): HA 4.860 4.860 4.635 0.226 RESID 135 (Q): C 172.100 172.100 173.528 -1.428 RESID 135 (Q): CA 50.530 50.530 54.132 -3.602 RESID 135 (Q): CB 30.020 30.020 32.431 -2.410 RESID 135 (Q): H 7.937 7.937 8.055 -0.118 RESID 136 (V): N 125.500 125.500 122.785 2.715 RESID 136 (V): HA 5.190 5.190 4.533 0.657 RESID 136 (V): C 173.200 173.200 174.800 -1.600 RESID 136 (V): CA 59.100 59.100 60.798 -1.698 RESID 136 (V): CB 30.920 30.920 34.020 -3.100 RESID 136 (V): H 9.112 9.112 8.776 0.336 RESID 137 (N): N 129.000 129.000 122.752 6.248 RESID 137 (N): HA 5.232 5.232 5.256 -0.024 RESID 137 (N): C 172.200 172.200 175.117 -2.917 RESID 137 (N): CA 48.460 48.460 51.811 -3.351 RESID 137 (N): CB 35.690 35.690 42.051 -6.361 RESID 137 (N): H 9.509 9.509 7.911 1.598 RESID 138 (Y): N 118.400 118.400 122.564 -4.164 RESID 138 (Y): HA 3.424 3.424 4.425 -1.001 RESID 138 (Y): C 173.500 173.500 177.354 -3.854 RESID 138 (Y): CA 60.030 60.030 62.501 -2.471 RESID 138 (Y): H 8.420 8.420 9.248 -0.828 RESID 139 (E): N 118.400 118.400 118.415 -0.015 RESID 139 (E): HA 3.641 3.641 3.831 -0.190 RESID 139 (E): C 177.900 177.900 178.961 -1.061 RESID 139 (E): CA 57.740 57.740 59.924 -2.184 RESID 139 (E): CB 26.390 26.390 28.697 -2.307 RESID 139 (E): H 8.066 8.066 8.927 -0.861 RESID 140 (E): N 119.900 119.900 119.067 0.833 RESID 140 (E): C 176.700 176.700 178.663 -1.963 RESID 140 (E): CA 55.900 55.900 59.001 -3.101 RESID 140 (E): CB 27.200 27.200 29.115 -1.915 RESID 140 (E): H 8.728 8.728 8.393 0.335 RESID 141 (F): N 124.600 124.600 119.365 5.235 RESID 141 (F): HA 3.984 3.984 4.144 -0.160 RESID 141 (F): C 174.200 174.200 177.601 -3.401 RESID 141 (F): CA 58.960 58.960 61.809 -2.849 RESID 141 (F): CB 37.270 37.270 38.554 -1.284 RESID 141 (F): H 8.920 8.920 7.669 1.251 RESID 142 (V): N 119.300 119.300 117.870 1.430 RESID 142 (V): HA 3.121 3.121 3.489 -0.368 RESID 142 (V): C 176.900 176.900 177.367 -0.467 RESID 142 (V): CA 64.430 64.430 66.370 -1.940 RESID 142 (V): H 8.536 8.536 7.240 1.296 RESID 143 (Q): N 118.200 118.200 116.475 1.725 RESID 143 (Q): HA 3.851 3.851 4.087 -0.236 RESID 143 (Q): C 175.300 175.300 177.910 -2.610 RESID 143 (Q): CA 56.260 56.260 56.935 -0.675 RESID 143 (Q): H 7.404 7.404 7.345 0.059 RESID 144 (M): N 119.400 119.400 118.688 0.712 RESID 144 (M): HA 4.107 4.107 4.188 -0.081 RESID 144 (M): C 175.400 175.400 176.134 -0.734 RESID 144 (M): CA 55.500 55.500 58.221 -2.721 RESID 144 (M): CB 30.460 30.460 33.430 -2.970 RESID 144 (M): H 7.878 7.878 7.662 0.216 RESID 145 (M): N 115.000 115.000 116.754 -1.754 RESID 145 (M): HA 4.281 4.281 4.632 -0.351 RESID 145 (M): C 174.900 174.900 174.454 0.446 RESID 145 (M): CA 52.740 52.740 55.277 -2.537 RESID 145 (M): H 7.852 7.852 7.453 0.399 RESID 146 (T): N 111.100 111.100 116.285 -5.185 RESID 146 (T): HA 4.306 4.306 4.427 -0.121 RESID 146 (T): C 171.600 171.600 173.926 -2.326 RESID 146 (T): CA 59.830 59.830 62.367 -2.537 RESID 146 (T): CB 67.510 67.510 69.084 -1.574 RESID 146 (T): H 7.571 7.571 8.145 -0.574 RESID 147 (A): N 126.300 126.300 128.274 -1.974 RESID 147 (A): HA 4.300 4.300 4.135 0.165 RESID 147 (A): C 174.000 174.000 176.772 -2.772 RESID 147 (A): CA 50.190 50.190 54.021 -3.831 RESID 147 (A): CB 16.480 16.480 19.496 -3.016 RESID 147 (A): H 7.723 7.723 8.076 -0.353 N HA C CA CB H RESID 3 (Q): ----- 0.155 -2.744 -3.118 -2.346 -0.277 RESID 4 (L): 2.352 -0.155 -0.396 -2.255 -2.451 0.145 RESID 5 (T): -3.940 0.076 -2.005 -2.178 -3.122 1.004 RESID 6 (E): -1.096 -0.049 -1.571 -2.614 -3.047 0.102 RESID 7 (E): 1.141 0.065 -2.625 -2.073 -2.876 0.050 RESID 8 (Q): 1.459 -0.163 -3.090 -2.695 -2.079 0.200 RESID 9 (I): -0.591 -0.152 -2.762 -1.496 -2.778 0.616 RESID 10 (A): -0.979 ----- -0.886 -2.646 -2.581 -0.460 RESID 11 (E): -0.188 0.311 -1.210 -2.536 -2.709 0.083 RESID 12 (F): 2.158 0.730 -1.843 -4.808 -3.345 1.156 RESID 13 (K): 3.354 0.025 -2.120 -2.486 -3.107 1.122 RESID 14 (E): 1.922 -0.022 -2.225 -2.083 -2.809 -0.848 RESID 15 (A): 0.014 0.377 -3.097 -2.336 -2.591 -0.382 RESID 16 (F): 0.843 -1.230 -2.782 -1.995 -2.306 0.568 RESID 17 (S): -2.161 -0.135 -3.604 -1.798 -2.691 0.153 RESID 18 (L): -2.920 0.082 -2.249 -2.921 -2.407 -0.157 RESID 19 (F): 0.064 ----- -3.990 -4.907 -0.100 -0.071 RESID 20 (D): -0.136 -0.015 -3.605 -5.263 -4.489 -0.263 RESID 21 (K): 5.448 0.049 -2.263 -2.952 -2.170 0.317 RESID 22 (D): -2.771 0.203 -2.107 -5.527 -4.207 0.324 RESID 23 (G): 0.130 ----- -1.381 -0.002 ----- -0.047 RESID 24 (D): -0.804 0.149 -2.153 -5.637 -5.808 -0.388 RESID 25 (G): 4.491 ----- -2.351 -2.178 ----- 2.566 RESID 26 (T): -8.834 0.764 -2.612 -5.032 -2.589 -0.561 RESID 27 (I): 0.298 0.291 -1.352 -2.351 -2.764 1.502 RESID 28 (T): -0.705 -0.199 -2.072 -2.628 -2.386 0.079 RESID 29 (T): -0.084 0.145 -2.113 -2.519 -3.383 0.356 RESID 30 (K): -0.948 0.125 -1.867 -2.895 -2.322 -0.033 RESID 31 (E): 2.135 0.021 -2.722 -2.355 -2.670 0.157 RESID 32 (L): -0.576 -0.259 -2.675 -1.996 -1.974 0.701 RESID 33 (G): 1.372 ----- -3.849 -1.691 ----- -0.256 RESID 34 (T): -1.285 -0.104 -2.081 -1.857 -2.358 0.351 RESID 35 (V): 0.618 -0.212 -0.810 -2.187 -2.808 -0.238 RESID 36 (M): 0.939 0.044 -1.357 -1.269 ----- 1.006 RESID 37 (R): 1.460 0.767 -0.854 -2.932 ----- 0.377 RESID 38 (S): 2.735 0.127 -3.754 -2.316 -2.190 -0.063 RESID 39 (L): 2.204 -0.038 -3.152 -2.460 ----- -0.123 RESID 40 (G): -2.304 ----- -2.651 -3.620 ----- -0.216 RESID 41 (Q): -4.221 0.024 -2.100 -3.350 -3.193 -0.800 RESID 42 (N): -7.651 -0.189 ----- -1.299 ----- 0.309 RESID 43 (P): ----- 0.644 -3.497 -6.077 -2.314 ----- RESID 44 (T): -0.078 0.758 -4.221 -8.775 0.163 0.725 RESID 45 (E): 0.613 -0.315 -2.171 -0.854 -3.165 0.165 RESID 46 (A): -2.983 0.034 -2.072 -2.892 -2.281 0.021 RESID 47 (E): 0.945 -0.151 -1.919 -2.331 -2.594 -0.236 RESID 48 (L): 0.419 0.058 -2.799 -1.942 -1.738 0.686 RESID 49 (Q): -1.566 -0.021 -2.164 -3.255 -2.359 -0.324 RESID 50 (D): 1.106 -0.083 -2.252 -1.825 -3.002 0.427 RESID 51 (M): -1.500 -0.080 -2.073 -2.471 -2.178 0.534 RESID 52 (I): -1.349 0.006 -2.797 -3.712 1.580 -1.165 RESID 53 (N): 0.402 0.045 -2.432 -3.384 -3.009 0.691 RESID 54 (E): -3.965 0.030 -2.594 -2.984 -2.050 -0.482 RESID 55 (V): -8.466 0.558 -4.701 -7.087 ----- -0.530 RESID 56 (D): 6.769 0.129 ----- -4.095 -3.317 -0.652 RESID 57 (A): 10.799 -0.045 -1.778 -1.386 -1.143 0.532 RESID 58 (D): -4.713 0.179 -1.752 -5.314 -3.508 0.480 RESID 59 (G): 1.803 ----- -0.871 -0.625 ----- -0.271 RESID 60 (N): 3.381 -0.265 -0.099 -1.374 -1.514 0.381 RESID 61 (G): 6.615 ----- -2.665 -2.995 ----- 1.876 RESID 62 (T): 1.028 -0.168 -2.854 -2.576 -2.931 0.409 RESID 63 (I): 0.121 0.878 -1.634 -2.985 -4.270 -0.169 RESID 64 (D): 1.602 0.513 -3.459 -4.157 -2.381 0.333 RESID 65 (F): -2.124 ----- ----- -3.167 ----- -0.167 RESID 66 (P): ----- ----- -1.289 -2.568 -3.265 ----- RESID 67 (E): 0.254 ----- -2.914 -3.253 -2.513 -0.734 RESID 68 (F): 1.441 ----- -2.615 -3.258 -1.490 0.752 RESID 69 (L): 0.028 -0.565 -2.574 -3.036 -3.435 -0.479 RESID 70 (T): 0.335 0.389 -2.991 -3.019 -2.983 -0.199 RESID 71 (M): 0.221 -0.207 -1.969 -2.759 -1.933 -0.584 RESID 72 (M): -0.588 0.044 -2.780 -4.300 -2.563 -0.148 RESID 73 (A): 0.673 0.063 -2.227 -2.903 -2.784 0.268 RESID 74 (R): -1.021 ----- -3.197 -2.882 -2.737 0.137 RESID 75 (K): 1.667 0.078 -2.373 -2.929 ----- -0.567 RESID 76 (M): 0.190 -0.243 -0.859 0.998 ----- 0.085 RESID 77 (K): -3.469 0.005 -2.969 -1.876 -3.399 -0.657 RESID 78 (D): -2.297 0.276 -3.100 -3.784 -2.451 -0.381 RESID 79 (T): 7.577 0.009 -2.925 -4.301 -1.884 -0.178 RESID 80 (D): 0.785 0.042 -3.848 -2.839 -1.241 -0.098 RESID 81 (S): 0.250 0.343 -3.196 -5.471 -1.636 0.417 RESID 82 (E): 0.784 0.288 -2.645 -3.217 -2.550 0.497 RESID 83 (E): 2.007 -0.099 -3.658 -1.988 ----- 0.662 RESID 84 (E): -1.787 -0.000 -2.296 -2.100 -2.387 0.336 RESID 85 (I): 2.495 0.290 -1.950 -1.979 -2.944 -0.773 RESID 86 (R): 1.670 ----- -1.661 -2.511 -2.886 0.623 RESID 87 (E): -0.090 -0.038 -2.274 -2.434 -2.741 0.252 RESID 88 (A): -0.018 0.119 -3.059 -2.280 -2.524 0.519 RESID 89 (F): -0.947 -1.147 -3.490 -1.581 -2.676 0.562 RESID 90 (R): -3.776 0.032 -2.823 -2.825 -2.596 0.127 RESID 91 (V): -0.370 -0.202 -2.972 -3.063 ----- -0.161 RESID 92 (F): -1.756 ----- -1.470 -2.861 -2.195 -0.692 RESID 93 (D): 0.080 -0.181 -0.706 -3.268 ----- 0.087 RESID 94 (K): 1.049 -0.166 -1.770 -2.258 -2.388 -0.828 RESID 95 (D): -1.994 0.198 -3.146 -4.890 -3.757 0.082 RESID 96 (G): -0.419 ----- -2.601 -2.333 ----- -1.135 RESID 97 (N): -2.889 0.041 -2.104 -3.730 -3.721 -0.018 RESID 98 (G): 6.432 ----- -2.561 -1.885 ----- 3.100 RESID 99 (Y): -2.156 0.337 -3.947 -4.063 -0.947 -0.500 RESID 100 (I): 3.471 0.152 -3.304 -3.038 -2.778 1.701 RESID 101 (S): 0.422 ----- -2.932 -3.764 -1.492 0.716 RESID 102 (A): -0.704 -0.115 -2.155 -2.175 -2.874 0.455 RESID 103 (A): -2.085 ----- -1.242 -2.569 -2.386 -0.186 RESID 104 (E): 1.272 ----- -2.295 -2.243 -2.975 0.145 RESID 105 (L): -0.388 0.015 -2.270 -2.075 -7.337 0.485 RESID 106 (R): -1.460 ----- -2.275 -3.189 ----- 0.331 RESID 107 (H): 1.320 -0.070 -2.423 -2.622 ----- -0.011 RESID 108 (V): -1.145 -0.132 -2.899 -2.984 -2.256 0.419 RESID 109 (M): -1.530 0.142 -2.819 -3.012 -2.700 -0.548 RESID 110 (T): -0.932 0.195 -1.649 -3.153 -2.306 -0.117 RESID 111 (N): 3.355 -0.012 -3.491 -2.222 -2.847 0.182 RESID 112 (L): -0.914 0.273 -1.997 -3.649 -3.191 0.528 RESID 113 (G): 2.466 ----- -0.588 -2.155 ----- 0.415 RESID 114 (E): 0.763 -0.253 -4.426 -3.381 -2.387 -0.734 RESID 115 (K): 3.839 0.228 -3.136 -5.553 -3.471 0.029 RESID 116 (L): 8.803 0.131 -1.027 -0.968 -2.716 0.443 RESID 117 (T): 3.773 0.205 -1.554 -3.980 -1.283 0.818 RESID 118 (D): 1.690 -0.442 -1.630 -0.920 -3.869 0.188 RESID 119 (E): 0.011 -0.344 -0.901 -1.158 -3.154 0.210 RESID 120 (E): 2.035 -0.072 -1.285 -2.736 -0.352 -1.059 RESID 121 (V): 5.961 -0.235 -2.947 -1.139 -2.841 0.153 RESID 122 (D): -2.124 -0.021 -2.325 -2.408 -2.205 0.328 RESID 123 (E): 0.125 -0.032 -3.428 -2.159 -2.604 -0.084 RESID 124 (M): -0.905 -0.173 -2.120 -1.173 -1.953 -0.135 RESID 125 (I): 1.499 -0.227 -3.065 -2.683 -4.003 -0.039 RESID 126 (R): -0.691 -0.106 -1.621 -1.986 -3.015 0.583 RESID 127 (E): -3.447 -0.216 -2.894 -2.344 -2.573 -0.347 RESID 128 (A): -2.129 0.245 ----- -4.574 -0.101 -0.206 RESID 129 (D): 0.129 -0.158 -2.903 -1.664 -5.324 0.314 RESID 130 (I): 10.630 -0.299 -0.831 -0.593 -2.071 0.077 RESID 131 (D): -5.329 0.085 -2.078 -5.162 -3.772 0.359 RESID 132 (G): 1.662 ----- -2.324 -1.567 ----- -1.230 RESID 133 (D): 1.041 -0.077 -2.137 -2.554 -2.882 0.222 RESID 134 (G): 4.535 ----- -2.777 -2.485 ----- 1.907 RESID 135 (Q): -6.516 0.226 -1.428 -3.602 -2.410 -0.118 RESID 136 (V): 2.715 0.657 -1.600 -1.698 -3.100 0.336 RESID 137 (N): 6.248 -0.024 -2.917 -3.351 -6.361 1.598 RESID 138 (Y): -4.164 -1.001 -3.854 -2.471 ----- -0.828 RESID 139 (E): -0.015 -0.190 -1.061 -2.184 -2.307 -0.861 RESID 140 (E): 0.833 ----- -1.963 -3.101 -1.915 0.335 RESID 141 (F): 5.235 -0.160 -3.401 -2.849 -1.284 1.251 RESID 142 (V): 1.430 -0.368 -0.467 -1.940 ----- 1.296 RESID 143 (Q): 1.725 -0.236 -2.610 -0.675 ----- 0.059 RESID 144 (M): 0.712 -0.081 -0.734 -2.721 -2.970 0.216 RESID 145 (M): -1.754 -0.351 0.446 -2.537 ----- 0.399 RESID 146 (T): -5.185 -0.121 -2.326 -2.537 -1.574 -0.574 RESID 147 (A): -1.974 0.165 -2.772 -3.831 -3.016 -0.353 DATA CS_STAT_INFO N RMS: 3.142 ppm Count: 143 Average Difference: -0.257 +/- 3.142 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 142 Average Difference: -0.022 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 2.513 ppm Count: 142 Average Difference: 2.340 +/- 0.917 ppm DATA CS_STAT_INFO CA RMS: 3.085 ppm Count: 146 Average Difference: 2.798 +/- 1.304 ppm DATA CS_STAT_INFO CB RMS: 2.855 ppm Count: 118 Average Difference: 2.632 +/- 1.111 ppm DATA CS_STAT_INFO HN RMS: 0.680 ppm Count: 144 Average Difference: -0.143 +/- 0.667 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (D): N 118.400 118.400 121.736 -3.336 RESID 2 (D): HA 4.614 4.614 4.634 -0.020 RESID 2 (D): C 173.000 173.000 176.585 -3.585 RESID 2 (D): CA 52.020 52.020 53.869 -1.849 RESID 2 (D): CB 38.820 38.820 41.723 -2.903 RESID 2 (D): H 8.311 8.311 8.405 -0.094 RESID 3 (Q): HA 4.354 4.354 4.280 0.074 RESID 3 (Q): C 173.000 173.000 175.963 -2.963 RESID 3 (Q): CA 52.910 52.910 55.688 -2.778 RESID 3 (Q): CB 27.150 27.150 29.243 -2.093 RESID 3 (Q): H 8.321 8.321 8.600 -0.279 RESID 4 (L): N 123.200 123.200 121.782 1.418 RESID 4 (L): HA 4.650 4.650 4.452 0.198 RESID 4 (L): C 175.100 175.100 176.430 -1.330 RESID 4 (L): CA 51.790 51.790 54.419 -2.629 RESID 4 (L): CB 40.860 40.860 42.465 -1.605 RESID 4 (L): H 8.268 8.268 8.122 0.146 RESID 5 (T): N 113.000 113.000 116.276 -3.276 RESID 5 (T): HA 4.754 4.754 4.455 0.299 RESID 5 (T): C 172.800 172.800 175.529 -2.729 RESID 5 (T): CA 57.880 57.880 60.382 -2.502 RESID 5 (T): CB 68.480 68.480 70.677 -2.197 RESID 5 (T): H 8.682 8.682 8.192 0.490 RESID 6 (E): N 120.500 120.500 122.088 -1.588 RESID 6 (E): HA 3.963 3.963 4.009 -0.046 RESID 6 (E): C 176.800 176.800 178.379 -1.579 RESID 6 (E): CA 57.430 57.430 59.344 -1.914 RESID 6 (E): CB 26.520 26.520 29.506 -2.986 RESID 6 (E): H 8.990 8.990 9.007 -0.017 RESID 7 (E): N 119.600 119.600 118.606 0.994 RESID 7 (E): HA 4.069 4.069 4.026 0.043 RESID 7 (E): C 176.500 176.500 179.025 -2.525 RESID 7 (E): CA 57.380 57.380 59.466 -2.086 RESID 7 (E): CB 26.430 26.430 29.283 -2.853 RESID 7 (E): H 8.668 8.668 8.745 -0.077 RESID 8 (Q): N 120.100 120.100 117.999 2.101 RESID 8 (Q): HA 3.869 3.869 4.330 -0.461 RESID 8 (Q): C 175.700 175.700 178.718 -3.018 RESID 8 (Q): CA 55.950 55.950 58.429 -2.479 RESID 8 (Q): CB 26.810 26.810 28.887 -2.077 RESID 8 (Q): H 7.721 7.721 7.639 0.082 RESID 9 (I): N 119.600 119.600 119.852 -0.252 RESID 9 (I): HA 3.712 3.712 3.693 0.019 RESID 9 (I): C 175.100 175.100 177.909 -2.809 RESID 9 (I): CA 63.530 63.530 64.628 -1.098 RESID 9 (I): CB 35.080 35.080 37.833 -2.753 RESID 9 (I): H 8.373 8.373 7.316 1.057 RESID 10 (A): N 121.300 121.300 122.458 -1.158 RESID 10 (A): C 178.400 178.400 179.232 -0.832 RESID 10 (A): CA 52.790 52.790 55.497 -2.707 RESID 10 (A): CB 15.360 15.360 17.929 -2.569 RESID 10 (A): H 7.984 7.984 8.362 -0.378 RESID 11 (E): N 119.500 119.500 119.137 0.363 RESID 11 (E): HA 4.147 4.147 3.885 0.262 RESID 11 (E): C 177.900 177.900 179.194 -1.294 RESID 11 (E): CA 56.670 56.670 59.295 -2.625 RESID 11 (E): CB 26.500 26.500 29.353 -2.853 RESID 11 (E): H 7.779 7.779 7.913 -0.134 RESID 12 (F): N 120.200 120.200 117.551 2.649 RESID 12 (F): HA 5.020 5.020 4.210 0.810 RESID 12 (F): C 176.100 176.100 177.629 -1.529 RESID 12 (F): CA 56.610 56.610 60.806 -4.197 RESID 12 (F): CB 35.280 35.280 38.817 -3.537 RESID 12 (F): H 8.562 8.562 8.015 0.547 RESID 13 (K): N 123.500 123.500 119.535 3.965 RESID 13 (K): HA 3.989 3.989 4.062 -0.073 RESID 13 (K): C 176.700 176.700 179.541 -2.841 RESID 13 (K): CA 57.520 57.520 59.407 -1.887 RESID 13 (K): CB 29.310 29.310 32.494 -3.184 RESID 13 (K): H 9.161 9.161 7.473 1.688 RESID 14 (E): N 120.400 120.400 118.990 1.410 RESID 14 (E): HA 4.125 4.125 4.175 -0.050 RESID 14 (E): C 176.800 176.800 178.808 -2.008 RESID 14 (E): CA 56.730 56.730 58.823 -2.093 RESID 14 (E): CB 26.600 26.600 29.266 -2.666 RESID 14 (E): H 7.786 7.786 8.760 -0.974 RESID 15 (A): N 122.600 122.600 122.002 0.598 RESID 15 (A): HA 4.283 4.283 4.086 0.197 RESID 15 (A): C 176.400 176.400 179.034 -2.634 RESID 15 (A): CA 52.590 52.590 54.552 -1.962 RESID 15 (A): CB 15.540 15.540 17.787 -2.247 RESID 15 (A): H 7.981 7.981 7.925 0.056 RESID 16 (F): N 119.400 119.400 119.811 -0.411 RESID 16 (F): HA 3.206 3.206 3.952 -0.746 RESID 16 (F): C 174.600 174.600 176.945 -2.345 RESID 16 (F): CA 59.360 59.360 61.205 -1.845 RESID 16 (F): CB 37.040 37.040 38.876 -1.836 RESID 16 (F): H 8.796 8.796 7.923 0.873 RESID 17 (S): N 112.600 112.600 114.811 -2.211 RESID 17 (S): HA 4.028 4.028 3.882 0.146 RESID 17 (S): C 172.400 172.400 176.319 -3.919 RESID 17 (S): CA 58.820 58.820 61.757 -2.937 RESID 17 (S): CB 60.680 60.680 62.720 -2.040 RESID 17 (S): H 7.898 7.898 7.860 0.038 RESID 18 (L): N 121.000 121.000 122.780 -1.780 RESID 18 (L): HA 3.995 3.995 4.045 -0.050 RESID 18 (L): C 175.300 175.300 178.324 -3.024 RESID 18 (L): CA 54.490 54.490 57.813 -3.323 RESID 18 (L): CB 38.870 38.870 41.811 -2.941 RESID 18 (L): H 7.426 7.426 7.181 0.245 RESID 19 (F): N 115.200 115.200 117.077 -1.877 RESID 19 (F): C 174.100 174.100 178.313 -4.213 RESID 19 (F): CA 56.640 56.640 60.151 -3.511 RESID 19 (F): CB 38.250 38.250 38.491 -0.241 RESID 19 (F): H 7.309 7.309 8.480 -1.171 RESID 20 (D): N 117.700 117.700 119.038 -1.338 RESID 20 (D): HA 4.540 4.540 4.511 0.029 RESID 20 (D): C 174.500 174.500 178.276 -3.776 RESID 20 (D): CA 49.720 49.720 54.893 -5.173 RESID 20 (D): CB 36.200 36.200 40.638 -4.438 RESID 20 (D): H 7.814 7.814 7.776 0.038 RESID 21 (K): N 124.400 124.400 119.228 5.172 RESID 21 (K): HA 3.954 3.954 3.853 0.101 RESID 21 (K): C 175.500 175.500 177.632 -2.132 RESID 21 (K): CA 55.890 55.890 59.059 -3.169 RESID 21 (K): CB 30.060 30.060 32.236 -2.176 RESID 21 (K): H 7.652 7.652 7.691 -0.039 RESID 22 (D): N 113.900 113.900 116.903 -3.003 RESID 22 (D): HA 4.585 4.585 4.360 0.225 RESID 22 (D): C 175.000 175.000 177.077 -2.077 RESID 22 (D): CA 50.130 50.130 55.645 -5.514 RESID 22 (D): CB 36.910 36.910 40.915 -4.005 RESID 22 (D): H 8.056 8.056 7.685 0.371 RESID 23 (G): N 109.200 109.200 108.893 0.307 RESID 23 (G): C 172.300 172.300 173.588 -1.288 RESID 23 (G): CA 44.590 44.590 44.489 0.101 RESID 23 (G): H 7.660 7.660 7.726 -0.066 RESID 24 (D): N 118.600 118.600 119.713 -1.113 RESID 24 (D): HA 4.617 4.617 4.467 0.150 RESID 24 (D): C 174.200 174.200 175.782 -1.582 RESID 24 (D): CA 49.970 49.970 54.955 -4.985 RESID 24 (D): CB 35.090 35.090 41.129 -6.039 RESID 24 (D): H 8.052 8.052 8.414 -0.362 RESID 25 (G): N 113.400 113.400 106.818 6.582 RESID 25 (G): C 170.600 170.600 173.171 -2.571 RESID 25 (G): CA 43.160 43.160 45.120 -1.960 RESID 25 (G): H 10.570 10.570 7.634 2.936 RESID 26 (T): N 109.100 109.100 117.057 -7.957 RESID 26 (T): HA 5.271 5.271 4.597 0.674 RESID 26 (T): C 170.200 170.200 172.613 -2.413 RESID 26 (T): CA 57.170 57.170 62.011 -4.841 RESID 26 (T): CB 69.920 69.920 72.589 -2.669 RESID 26 (T): H 7.661 7.661 8.171 -0.510 RESID 27 (I): N 127.100 127.100 125.669 1.431 RESID 27 (I): HA 4.971 4.971 4.853 0.118 RESID 27 (I): C 173.400 173.400 174.838 -1.438 RESID 27 (I): CA 57.820 57.820 60.080 -2.260 RESID 27 (I): CB 36.720 36.720 39.942 -3.222 RESID 27 (I): H 9.766 9.766 8.352 1.414 RESID 28 (T): N 116.500 116.500 117.350 -0.850 RESID 28 (T): HA 4.802 4.802 5.016 -0.214 RESID 28 (T): C 173.900 173.900 175.942 -2.042 RESID 28 (T): CA 56.980 56.980 59.661 -2.681 RESID 28 (T): CB 69.730 69.730 72.019 -2.289 RESID 28 (T): H 8.458 8.458 8.380 0.078 RESID 29 (T): N 112.900 112.900 112.675 0.225 RESID 29 (T): HA 4.169 4.169 3.983 0.186 RESID 29 (T): C 174.500 174.500 176.479 -1.979 RESID 29 (T): CA 63.940 63.940 66.211 -2.271 RESID 29 (T): CB 65.170 65.170 68.468 -3.298 RESID 29 (T): H 9.066 9.066 8.773 0.293 RESID 30 (K): N 120.800 120.800 121.737 -0.937 RESID 30 (K): HA 4.111 4.111 3.913 0.198 RESID 30 (K): C 177.200 177.200 178.815 -1.615 RESID 30 (K): CA 56.530 56.530 59.453 -2.923 RESID 30 (K): CB 29.960 29.960 32.195 -2.235 RESID 30 (K): H 7.664 7.664 7.640 0.024 RESID 31 (E): N 121.400 121.400 119.191 2.209 RESID 31 (E): HA 4.065 4.065 3.810 0.255 RESID 31 (E): C 176.500 176.500 179.141 -2.641 RESID 31 (E): CA 56.580 56.580 58.660 -2.079 RESID 31 (E): CB 27.160 27.160 29.321 -2.161 RESID 31 (E): H 7.635 7.635 7.340 0.295 RESID 32 (L): N 120.600 120.600 121.744 -1.144 RESID 32 (L): HA 4.082 4.082 3.719 0.363 RESID 32 (L): C 176.300 176.300 178.377 -2.077 RESID 32 (L): CA 55.410 55.410 57.014 -1.604 RESID 32 (L): CB 39.970 39.970 41.767 -1.797 RESID 32 (L): H 8.699 8.699 7.557 1.142 RESID 33 (G): N 105.600 105.600 104.343 1.257 RESID 33 (G): C 172.500 172.500 176.154 -3.654 RESID 33 (G): CA 45.720 45.720 47.521 -1.801 RESID 33 (G): H 8.616 8.616 8.837 -0.221 RESID 34 (T): N 118.000 118.000 119.049 -1.049 RESID 34 (T): HA 3.913 3.913 4.013 -0.100 RESID 34 (T): C 174.500 174.500 176.571 -2.071 RESID 34 (T): CA 64.250 64.250 65.748 -1.498 RESID 34 (T): CB 66.100 66.100 68.492 -2.392 RESID 34 (T): H 7.867 7.867 7.283 0.584 RESID 35 (V): N 122.100 122.100 122.414 -0.314 RESID 35 (V): HA 3.458 3.458 3.772 -0.314 RESID 35 (V): C 176.500 176.500 177.116 -0.616 RESID 35 (V): CA 63.630 63.630 66.302 -2.672 RESID 35 (V): CB 28.120 28.120 31.054 -2.934 RESID 35 (V): H 7.613 7.613 8.660 -1.047 RESID 36 (M): N 118.400 118.400 117.549 0.851 RESID 36 (M): HA 4.095 4.095 4.044 0.051 RESID 36 (M): C 176.500 176.500 178.015 -1.515 RESID 36 (M): CA 56.420 56.420 57.577 -1.157 RESID 36 (M): H 8.440 8.440 7.511 0.929 RESID 37 (R): N 119.000 119.000 118.851 0.149 RESID 37 (R): HA 4.801 4.801 4.023 0.778 RESID 37 (R): C 178.500 178.500 179.565 -1.065 RESID 37 (R): CA 56.420 56.420 59.387 -2.967 RESID 37 (R): H 8.474 8.474 7.806 0.668 RESID 38 (S): N 118.800 118.800 116.449 2.351 RESID 38 (S): HA 4.380 4.380 4.220 0.160 RESID 38 (S): C 172.200 172.200 176.310 -4.110 RESID 38 (S): CA 58.930 58.930 61.260 -2.330 RESID 38 (S): CB 60.200 60.200 63.160 -2.959 RESID 38 (S): H 7.899 7.899 7.795 0.104 RESID 39 (L): N 120.600 120.600 118.834 1.766 RESID 39 (L): HA 4.495 4.495 4.478 0.017 RESID 39 (L): C 174.800 174.800 177.813 -3.013 RESID 39 (L): CA 51.930 51.930 54.255 -2.325 RESID 39 (L): H 7.364 7.364 7.851 -0.487 RESID 40 (G): N 106.800 106.800 108.929 -2.129 RESID 40 (G): C 171.700 171.700 174.193 -2.493 RESID 40 (G): CA 42.970 42.970 46.492 -3.522 RESID 40 (G): H 7.862 7.862 7.935 -0.073 RESID 41 (Q): N 118.400 118.400 122.510 -4.110 RESID 41 (Q): HA 4.480 4.480 4.477 0.003 RESID 41 (Q): C 171.400 171.400 173.513 -2.113 RESID 41 (Q): CA 51.890 51.890 55.094 -3.204 RESID 41 (Q): CB 28.080 28.080 31.172 -3.092 RESID 41 (Q): H 7.788 7.788 8.466 -0.678 RESID 42 (N): N 116.300 116.300 123.840 -7.540 RESID 42 (N): HA 5.193 5.193 5.368 -0.175 RESID 42 (N): CA 48.620 48.620 49.930 -1.310 RESID 42 (N): H 8.665 8.665 8.133 0.532 RESID 43 (P): HA 4.735 4.735 4.071 0.664 RESID 43 (P): C 175.100 175.100 178.561 -3.461 RESID 43 (P): CA 59.780 59.780 65.675 -5.895 RESID 43 (P): CB 29.390 29.390 31.566 -2.175 RESID 44 (T): N 112.900 112.900 112.876 0.024 RESID 44 (T): HA 4.707 4.707 3.958 0.749 RESID 44 (T): C 172.600 172.600 176.839 -4.239 RESID 44 (T): CA 57.830 57.830 66.402 -8.572 RESID 44 (T): CB 68.490 68.490 68.217 0.273 RESID 44 (T): H 8.702 8.702 7.906 0.796 RESID 45 (E): N 120.800 120.800 120.002 0.798 RESID 45 (E): HA 3.975 3.975 4.295 -0.320 RESID 45 (E): C 176.300 176.300 178.554 -2.254 RESID 45 (E): CA 57.460 57.460 58.509 -1.049 RESID 45 (E): CB 26.420 26.420 29.560 -3.140 RESID 45 (E): H 8.789 8.789 8.451 0.338 RESID 46 (A): N 120.700 120.700 123.959 -3.259 RESID 46 (A): HA 4.089 4.089 4.002 0.087 RESID 46 (A): C 177.700 177.700 179.630 -1.930 RESID 46 (A): CA 52.410 52.410 55.429 -3.019 RESID 46 (A): CB 15.650 15.650 17.934 -2.284 RESID 46 (A): H 8.241 8.241 7.441 0.800 RESID 47 (E): N 118.900 118.900 117.962 0.938 RESID 47 (E): HA 4.002 4.002 4.157 -0.155 RESID 47 (E): C 177.500 177.500 179.380 -1.880 RESID 47 (E): CA 56.410 56.410 58.736 -2.326 RESID 47 (E): CB 27.060 27.060 29.711 -2.651 RESID 47 (E): H 7.682 7.682 7.968 -0.286 RESID 48 (L): N 120.600 120.600 120.114 0.486 RESID 48 (L): HA 4.061 4.061 4.012 0.049 RESID 48 (L): C 175.900 175.900 178.739 -2.839 RESID 48 (L): CA 55.270 55.270 57.143 -1.873 RESID 48 (L): CB 39.740 39.740 41.393 -1.653 RESID 48 (L): H 8.169 8.169 7.456 0.713 RESID 49 (Q): N 118.200 118.200 120.043 -1.843 RESID 49 (Q): HA 3.827 3.827 3.871 -0.044 RESID 49 (Q): C 175.900 175.900 177.714 -1.814 RESID 49 (Q): CA 55.970 55.970 59.242 -3.272 RESID 49 (Q): CB 25.520 25.520 27.769 -2.249 RESID 49 (Q): H 8.179 8.179 8.501 -0.322 RESID 50 (D): N 119.900 119.900 119.190 0.710 RESID 50 (D): HA 4.383 4.383 4.460 -0.077 RESID 50 (D): C 175.900 175.900 178.210 -2.310 RESID 50 (D): CA 54.950 54.950 56.603 -1.653 RESID 50 (D): CB 37.790 37.790 40.652 -2.862 RESID 50 (D): H 8.037 8.037 7.709 0.328 RESID 51 (M): N 119.300 119.300 120.742 -1.442 RESID 51 (M): HA 4.028 4.028 4.099 -0.071 RESID 51 (M): C 176.200 176.200 178.297 -2.097 RESID 51 (M): CA 56.710 56.710 59.264 -2.554 RESID 51 (M): CB 30.570 30.570 32.735 -2.165 RESID 51 (M): H 7.855 7.855 7.280 0.575 RESID 52 (I): N 118.200 118.200 119.434 -1.234 RESID 52 (I): HA 3.489 3.489 3.550 -0.061 RESID 52 (I): C 175.100 175.100 177.980 -2.880 RESID 52 (I): CA 62.220 62.220 65.664 -3.444 RESID 52 (I): CB 39.330 39.330 37.713 1.617 RESID 52 (I): H 7.701 7.701 8.933 -1.232 RESID 53 (N): N 117.700 117.700 117.702 -0.002 RESID 53 (N): HA 4.361 4.361 4.423 -0.062 RESID 53 (N): C 174.800 174.800 177.696 -2.896 RESID 53 (N): CA 53.290 53.290 55.980 -2.689 RESID 53 (N): CB 35.440 35.440 37.834 -2.394 RESID 53 (N): H 8.529 8.529 7.912 0.617 RESID 54 (E): N 116.400 116.400 120.571 -4.171 RESID 54 (E): HA 4.021 4.021 4.081 -0.060 RESID 54 (E): C 175.000 175.000 179.120 -4.120 RESID 54 (E): CA 56.240 56.240 59.370 -3.130 RESID 54 (E): CB 27.830 27.830 29.760 -1.930 RESID 54 (E): H 7.573 7.573 8.049 -0.476 RESID 55 (V): N 108.400 108.400 118.958 -10.558 RESID 55 (V): HA 4.446 4.446 3.846 0.600 RESID 55 (V): C 173.100 173.100 177.564 -4.464 RESID 55 (V): CA 58.090 58.090 65.334 -7.244 RESID 55 (V): H 7.204 7.204 7.842 -0.638 RESID 56 (D): N 126.900 126.900 119.496 7.404 RESID 56 (D): HA 4.638 4.638 4.668 -0.030 RESID 56 (D): CA 51.050 51.050 54.701 -3.651 RESID 56 (D): CB 37.480 37.480 40.970 -3.490 RESID 56 (D): H 7.649 7.649 8.109 -0.460 RESID 57 (A): N 131.900 131.900 121.292 10.608 RESID 57 (A): HA 4.182 4.182 4.227 -0.045 RESID 57 (A): C 176.000 176.000 177.779 -1.779 RESID 57 (A): CA 51.690 51.690 53.284 -1.594 RESID 57 (A): CB 16.900 16.900 18.070 -1.170 RESID 57 (A): H 8.458 8.458 7.858 0.600 RESID 58 (D): N 113.800 113.800 118.493 -4.693 RESID 58 (D): HA 4.611 4.611 4.429 0.182 RESID 58 (D): C 175.200 175.200 176.955 -1.755 RESID 58 (D): CA 50.040 50.040 55.644 -5.604 RESID 58 (D): CB 37.200 37.200 40.742 -3.542 RESID 58 (D): H 8.125 8.125 7.748 0.377 RESID 59 (G): N 108.400 108.400 106.736 1.664 RESID 59 (G): C 172.500 172.500 173.453 -0.953 RESID 59 (G): CA 44.660 44.660 45.257 -0.597 RESID 59 (G): H 7.550 7.550 7.851 -0.301 RESID 60 (N): N 120.600 120.600 117.373 3.227 RESID 60 (N): HA 4.487 4.487 4.772 -0.285 RESID 60 (N): C 174.800 174.800 174.895 -0.095 RESID 60 (N): CA 51.180 51.180 52.508 -1.328 RESID 60 (N): CB 37.840 37.840 39.515 -1.675 RESID 60 (N): H 8.356 8.356 8.014 0.342 RESID 61 (G): N 113.300 113.300 107.299 6.001 RESID 61 (G): C 171.100 171.100 173.770 -2.670 RESID 61 (G): CA 42.830 42.830 45.913 -3.083 RESID 61 (G): H 10.610 10.610 8.754 1.856 RESID 62 (T): N 112.900 112.900 111.971 0.929 RESID 62 (T): HA 4.756 4.756 5.022 -0.266 RESID 62 (T): C 170.500 170.500 173.457 -2.957 RESID 62 (T): CA 57.050 57.050 59.561 -2.511 RESID 62 (T): CB 69.100 69.100 72.154 -3.054 RESID 62 (T): H 8.111 8.111 7.755 0.356 RESID 63 (I): N 123.900 123.900 123.987 -0.087 RESID 63 (I): HA 5.152 5.152 4.384 0.768 RESID 63 (I): C 172.900 172.900 174.863 -1.963 RESID 63 (I): CA 57.360 57.360 60.370 -3.010 RESID 63 (I): CB 36.860 36.860 41.298 -4.438 RESID 63 (I): H 8.905 8.905 9.098 -0.193 RESID 64 (D): N 128.200 128.200 128.635 -0.435 RESID 64 (D): HA 5.342 5.342 4.747 0.595 RESID 64 (D): C 173.700 173.700 177.133 -3.433 RESID 64 (D): CA 49.470 49.470 53.971 -4.501 RESID 64 (D): CB 39.650 39.650 41.424 -1.774 RESID 64 (D): H 8.778 8.778 8.753 0.025 RESID 65 (F): N 118.700 118.700 119.104 -0.404 RESID 65 (F): CA 61.020 61.020 62.127 -1.107 RESID 65 (F): H 8.903 8.903 8.562 0.341 RESID 66 (P): C 177.400 177.400 177.834 -0.434 RESID 66 (P): CA 63.960 63.960 65.981 -2.022 RESID 66 (P): CB 28.060 28.060 31.410 -3.349 RESID 67 (E): N 117.600 117.600 115.725 1.875 RESID 67 (E): C 176.100 176.100 178.779 -2.679 RESID 67 (E): CA 56.070 56.070 58.483 -2.413 RESID 67 (E): CB 26.750 26.750 29.308 -2.558 RESID 67 (E): H 7.894 7.894 8.510 -0.616 RESID 68 (F): N 123.500 123.500 122.059 1.441 RESID 68 (F): C 174.400 174.400 176.605 -2.205 RESID 68 (F): CA 58.610 58.610 61.275 -2.665 RESID 68 (F): CB 37.520 37.520 38.771 -1.251 RESID 68 (F): H 8.826 8.826 7.708 1.118 RESID 69 (L): N 119.000 119.000 117.955 1.045 RESID 69 (L): HA 3.334 3.334 3.614 -0.280 RESID 69 (L): C 176.600 176.600 178.947 -2.347 RESID 69 (L): CA 55.350 55.350 58.003 -2.653 RESID 69 (L): CB 38.180 38.180 41.365 -3.185 RESID 69 (L): H 8.321 8.321 7.979 0.342 RESID 70 (T): N 115.500 115.500 115.408 0.092 RESID 70 (T): HA 4.317 4.317 3.863 0.454 RESID 70 (T): C 173.400 173.400 176.303 -2.903 RESID 70 (T): CA 63.720 63.720 66.800 -3.080 RESID 70 (T): CB 65.630 65.630 68.507 -2.877 RESID 70 (T): H 7.476 7.476 7.478 -0.002 RESID 71 (M): N 121.700 121.700 121.383 0.317 RESID 71 (M): HA 3.758 3.758 3.983 -0.225 RESID 71 (M): C 175.600 175.600 177.695 -2.095 RESID 71 (M): CA 56.370 56.370 59.214 -2.844 RESID 71 (M): CB 30.590 30.590 32.610 -2.020 RESID 71 (M): H 7.774 7.774 8.405 -0.631 RESID 72 (M): N 116.900 116.900 117.600 -0.700 RESID 72 (M): HA 3.993 3.993 3.960 0.033 RESID 72 (M): C 175.900 175.900 178.503 -2.603 RESID 72 (M): CA 53.200 53.200 57.500 -4.300 RESID 72 (M): CB 28.520 28.520 30.957 -2.437 RESID 72 (M): H 8.082 8.082 8.128 -0.046 RESID 73 (A): N 122.300 122.300 122.909 -0.609 RESID 73 (A): HA 4.074 4.074 4.073 0.001 RESID 73 (A): C 177.200 177.200 179.625 -2.425 RESID 73 (A): CA 51.970 51.970 54.978 -3.008 RESID 73 (A): CB 15.740 15.740 18.422 -2.682 RESID 73 (A): H 8.149 8.149 8.296 -0.147 RESID 74 (R): N 116.600 116.600 117.637 -1.037 RESID 74 (R): C 175.200 175.200 178.647 -3.447 RESID 74 (R): CA 55.560 55.560 58.785 -3.225 RESID 74 (R): CB 27.650 27.650 30.258 -2.608 RESID 74 (R): H 7.564 7.564 7.840 -0.276 RESID 75 (K): N 118.800 118.800 116.894 1.906 RESID 75 (K): HA 4.195 4.195 4.178 0.017 RESID 75 (K): C 175.100 175.100 177.344 -2.244 RESID 75 (K): CA 54.730 54.730 57.616 -2.886 RESID 75 (K): H 7.668 7.668 8.200 -0.532 RESID 76 (M): N 118.300 118.300 117.961 0.339 RESID 76 (M): HA 4.331 4.331 4.614 -0.283 RESID 76 (M): C 173.900 173.900 174.300 -0.400 RESID 76 (M): CA 54.010 54.010 52.622 1.388 RESID 76 (M): H 7.861 7.861 8.223 -0.362 RESID 77 (K): N 120.200 120.200 123.696 -3.496 RESID 77 (K): HA 4.298 4.298 4.313 -0.015 RESID 77 (K): C 173.800 173.800 176.740 -2.940 RESID 77 (K): CA 54.070 54.070 56.081 -2.011 RESID 77 (K): CB 30.370 30.370 33.724 -3.354 RESID 77 (K): H 7.797 7.797 8.422 -0.625 RESID 78 (D): N 121.400 121.400 121.070 0.330 RESID 78 (D): HA 4.673 4.673 4.407 0.266 RESID 78 (D): C 173.900 173.900 177.571 -3.671 RESID 78 (D): CA 51.900 51.900 55.312 -3.412 RESID 78 (D): CB 38.510 38.510 41.297 -2.787 RESID 78 (D): H 8.191 8.191 8.586 -0.395 RESID 79 (T): N 114.600 114.600 110.241 4.359 RESID 79 (T): HA 4.263 4.263 4.140 0.123 RESID 79 (T): C 171.900 171.900 175.615 -3.715 RESID 79 (T): CA 59.510 59.510 64.496 -4.986 RESID 79 (T): CB 67.090 67.090 68.845 -1.755 RESID 79 (T): H 8.063 8.063 8.531 -0.468 RESID 80 (D): N 123.100 123.100 122.202 0.898 RESID 80 (D): HA 4.712 4.712 4.475 0.237 RESID 80 (D): C 173.900 173.900 178.089 -4.189 RESID 80 (D): CA 51.900 51.900 56.908 -5.008 RESID 80 (D): CB 38.670 38.670 39.803 -1.133 RESID 80 (D): H 8.423 8.423 8.640 -0.217 RESID 81 (S): N 116.900 116.900 115.878 1.022 RESID 81 (S): HA 4.498 4.498 4.108 0.390 RESID 81 (S): C 172.700 172.700 176.065 -3.365 RESID 81 (S): CA 56.360 56.360 61.261 -4.901 RESID 81 (S): CB 61.310 61.310 62.690 -1.379 RESID 81 (S): H 8.357 8.357 7.722 0.635 RESID 82 (E): N 122.800 122.800 122.537 0.263 RESID 82 (E): HA 4.128 4.128 3.834 0.294 RESID 82 (E): C 175.300 175.300 178.786 -3.486 RESID 82 (E): CA 56.270 56.270 59.611 -3.341 RESID 82 (E): CB 26.750 26.750 29.458 -2.708 RESID 82 (E): H 8.532 8.532 7.771 0.761 RESID 83 (E): N 119.400 119.400 117.035 2.365 RESID 83 (E): HA 4.034 4.034 4.120 -0.086 RESID 83 (E): C 176.000 176.000 179.091 -3.091 RESID 83 (E): CA 57.070 57.070 58.944 -1.874 RESID 83 (E): H 8.365 8.365 7.935 0.430 RESID 84 (E): N 118.700 118.700 119.399 -0.699 RESID 84 (E): HA 4.147 4.147 4.128 0.019 RESID 84 (E): C 177.000 177.000 179.487 -2.487 RESID 84 (E): CA 56.670 56.670 58.607 -1.937 RESID 84 (E): CB 26.800 26.800 29.604 -2.804 RESID 84 (E): H 8.073 8.073 7.466 0.607 RESID 85 (I): N 122.200 122.200 119.149 3.051 RESID 85 (I): HA 3.994 3.994 3.662 0.332 RESID 85 (I): C 175.300 175.300 177.420 -2.120 RESID 85 (I): CA 62.130 62.130 64.511 -2.381 RESID 85 (I): CB 34.500 34.500 37.294 -2.793 RESID 85 (I): H 8.043 8.043 8.874 -0.831 RESID 86 (R): N 121.700 121.700 119.863 1.837 RESID 86 (R): C 176.700 176.700 178.784 -2.084 RESID 86 (R): CA 57.360 57.360 59.384 -2.024 RESID 86 (R): CB 27.050 27.050 29.353 -2.303 RESID 86 (R): H 8.415 8.415 8.136 0.279 RESID 87 (E): N 118.600 118.600 119.434 -0.834 RESID 87 (E): HA 4.109 4.109 4.138 -0.029 RESID 87 (E): C 175.900 175.900 177.688 -1.788 RESID 87 (E): CA 56.430 56.430 58.763 -2.333 RESID 87 (E): CB 26.550 26.550 29.366 -2.816 RESID 87 (E): H 8.056 8.056 7.920 0.136 RESID 88 (A): N 122.000 122.000 120.759 1.241 RESID 88 (A): HA 4.218 4.218 4.274 -0.056 RESID 88 (A): C 176.600 176.600 178.834 -2.234 RESID 88 (A): CA 52.450 52.450 53.776 -1.326 RESID 88 (A): CB 15.300 15.300 18.128 -2.828 RESID 88 (A): H 7.934 7.934 7.393 0.541 RESID 89 (F): N 118.900 118.900 120.803 -1.903 RESID 89 (F): HA 3.151 3.151 4.142 -0.991 RESID 89 (F): C 173.800 173.800 176.709 -2.909 RESID 89 (F): CA 59.500 59.500 61.188 -1.688 RESID 89 (F): CB 36.370 36.370 38.938 -2.568 RESID 89 (F): H 8.537 8.537 7.782 0.755 RESID 90 (R): N 115.600 115.600 118.444 -2.844 RESID 90 (R): HA 3.864 3.864 3.748 0.116 RESID 90 (R): C 175.500 175.500 177.981 -2.481 RESID 90 (R): CA 56.110 56.110 59.197 -3.087 RESID 90 (R): CB 27.650 27.650 29.974 -2.324 RESID 90 (R): H 7.656 7.656 8.181 -0.525 RESID 91 (V): N 118.300 118.300 118.060 0.240 RESID 91 (V): HA 3.487 3.487 3.688 -0.201 RESID 91 (V): C 174.700 174.700 177.768 -3.068 RESID 91 (V): CA 63.010 63.010 65.638 -2.628 RESID 91 (V): H 7.496 7.496 7.482 0.014 RESID 92 (F): N 116.300 116.300 118.465 -2.165 RESID 92 (F): C 174.300 174.300 176.003 -1.703 RESID 92 (F): CA 57.410 57.410 60.344 -2.934 RESID 92 (F): CB 37.620 37.620 39.836 -2.216 RESID 92 (F): H 7.460 7.460 8.239 -0.779 RESID 93 (D): N 116.900 116.900 117.110 -0.210 RESID 93 (D): HA 4.504 4.504 4.727 -0.223 RESID 93 (D): C 174.900 174.900 175.660 -0.760 RESID 93 (D): CA 49.540 49.540 52.501 -2.961 RESID 93 (D): H 7.821 7.821 8.050 -0.229 RESID 94 (K): N 125.900 125.900 124.910 0.990 RESID 94 (K): HA 3.888 3.888 4.089 -0.201 RESID 94 (K): C 175.700 175.700 177.737 -2.037 RESID 94 (K): CA 56.410 56.410 58.574 -2.163 RESID 94 (K): CB 30.170 30.170 32.542 -2.372 RESID 94 (K): H 7.689 7.689 8.526 -0.837 RESID 95 (D): N 114.000 114.000 116.941 -2.941 RESID 95 (D): HA 4.554 4.554 4.375 0.179 RESID 95 (D): C 175.100 175.100 178.242 -3.142 RESID 95 (D): CA 50.320 50.320 55.823 -5.503 RESID 95 (D): CB 36.990 36.990 40.487 -3.497 RESID 95 (D): H 8.179 8.179 7.911 0.268 RESID 96 (G): N 109.300 109.300 109.770 -0.470 RESID 96 (G): C 172.500 172.500 175.315 -2.815 RESID 96 (G): CA 44.500 44.500 46.777 -2.277 RESID 96 (G): H 7.765 7.765 8.814 -1.049 RESID 97 (N): N 119.600 119.600 122.381 -2.781 RESID 97 (N): HA 4.644 4.644 4.581 0.063 RESID 97 (N): C 173.400 173.400 175.154 -1.754 RESID 97 (N): CA 50.070 50.070 53.886 -3.816 RESID 97 (N): CB 35.520 35.520 38.971 -3.451 RESID 97 (N): H 8.302 8.302 8.523 -0.221 RESID 98 (G): N 113.000 113.000 105.635 7.365 RESID 98 (G): C 169.800 169.800 172.308 -2.508 RESID 98 (G): CA 42.510 42.510 43.969 -1.459 RESID 98 (G): H 10.620 10.620 7.469 3.151 RESID 99 (Y): N 115.900 115.900 118.304 -2.404 RESID 99 (Y): HA 5.036 5.036 4.708 0.328 RESID 99 (Y): C 171.900 171.900 175.999 -4.099 RESID 99 (Y): CA 53.390 53.390 56.917 -3.527 RESID 99 (Y): CB 40.530 40.530 40.989 -0.459 RESID 99 (Y): H 7.597 7.597 7.995 -0.398 RESID 100 (I): N 127.400 127.400 124.522 2.878 RESID 100 (I): HA 4.779 4.779 4.347 0.432 RESID 100 (I): C 172.900 172.900 176.594 -3.694 RESID 100 (I): CA 57.660 57.660 61.857 -4.197 RESID 100 (I): CB 35.950 35.950 38.784 -2.834 RESID 100 (I): H 10.120 10.120 8.347 1.773 RESID 101 (S): N 123.800 123.800 122.822 0.978 RESID 101 (S): C 172.600 172.600 175.755 -3.155 RESID 101 (S): CA 53.180 53.180 56.809 -3.629 RESID 101 (S): CB 63.970 63.970 65.420 -1.450 RESID 101 (S): H 8.944 8.944 8.190 0.754 RESID 102 (A): N 122.900 122.900 124.278 -1.378 RESID 102 (A): HA 3.914 3.914 4.038 -0.124 RESID 102 (A): C 176.700 176.700 179.209 -2.509 RESID 102 (A): CA 53.300 53.300 55.461 -2.161 RESID 102 (A): CB 15.450 15.450 18.172 -2.723 RESID 102 (A): H 9.178 9.178 9.045 0.133 RESID 103 (A): N 118.400 118.400 120.983 -2.583 RESID 103 (A): C 178.700 178.700 179.711 -1.011 RESID 103 (A): CA 52.550 52.550 54.812 -2.262 RESID 103 (A): CB 15.880 15.880 18.249 -2.369 RESID 103 (A): H 8.205 8.205 8.193 0.012 RESID 104 (E): N 119.700 119.700 118.837 0.863 RESID 104 (E): C 176.600 176.600 178.948 -2.348 RESID 104 (E): CA 56.640 56.640 59.069 -2.429 RESID 104 (E): CB 26.640 26.640 29.658 -3.018 RESID 104 (E): H 7.835 7.835 7.832 0.003 RESID 105 (L): N 121.000 121.000 121.074 -0.074 RESID 105 (L): HA 4.099 4.099 4.062 0.037 RESID 105 (L): C 175.800 175.800 178.092 -2.292 RESID 105 (L): CA 55.660 55.660 57.911 -2.251 RESID 105 (L): CB 34.560 34.560 41.932 -7.372 RESID 105 (L): H 8.571 8.571 8.193 0.378 RESID 106 (R): N 117.500 117.500 118.358 -0.858 RESID 106 (R): C 176.000 176.000 177.789 -1.789 RESID 106 (R): CA 57.230 57.230 60.262 -3.032 RESID 106 (R): H 8.522 8.522 7.815 0.707 RESID 107 (H): N 119.000 119.000 117.154 1.846 RESID 107 (H): HA 4.286 4.286 4.336 -0.050 RESID 107 (H): C 174.900 174.900 177.432 -2.532 RESID 107 (H): CA 57.090 57.090 59.891 -2.801 RESID 107 (H): H 7.889 7.889 7.742 0.147 RESID 108 (V): N 118.900 118.900 119.762 -0.862 RESID 108 (V): HA 3.485 3.485 3.677 -0.192 RESID 108 (V): C 175.400 175.400 178.142 -2.742 RESID 108 (V): CA 63.520 63.520 66.245 -2.725 RESID 108 (V): CB 29.200 29.200 31.530 -2.330 RESID 108 (V): H 7.958 7.958 7.427 0.531 RESID 109 (M): N 116.400 116.400 117.648 -1.248 RESID 109 (M): HA 4.331 4.331 4.210 0.121 RESID 109 (M): C 176.000 176.000 178.809 -2.809 RESID 109 (M): CA 54.910 54.910 57.787 -2.877 RESID 109 (M): CB 28.750 28.750 31.210 -2.460 RESID 109 (M): H 8.247 8.247 8.269 -0.022 RESID 110 (T): N 114.900 114.900 115.659 -0.759 RESID 110 (T): HA 4.152 4.152 4.011 0.141 RESID 110 (T): C 175.000 175.000 175.878 -0.878 RESID 110 (T): CA 63.270 63.270 65.855 -2.585 RESID 110 (T): CB 66.230 66.230 68.489 -2.259 RESID 110 (T): H 8.125 8.125 8.169 -0.044 RESID 111 (N): N 122.200 122.200 118.552 3.648 RESID 111 (N): HA 4.437 4.437 4.404 0.033 RESID 111 (N): C 173.700 173.700 177.522 -3.822 RESID 111 (N): CA 53.070 53.070 55.538 -2.468 RESID 111 (N): CB 35.820 35.820 38.558 -2.738 RESID 111 (N): H 7.867 7.867 7.494 0.373 RESID 112 (L): N 119.100 119.100 118.873 0.227 RESID 112 (L): HA 4.333 4.333 4.089 0.244 RESID 112 (L): C 174.700 174.700 176.989 -2.289 RESID 112 (L): CA 52.760 52.760 56.503 -3.743 RESID 112 (L): CB 39.450 39.450 42.520 -3.070 RESID 112 (L): H 7.850 7.850 7.319 0.531 RESID 113 (G): N 106.800 106.800 104.535 2.265 RESID 113 (G): C 171.700 171.700 172.339 -0.639 RESID 113 (G): CA 42.790 42.790 44.983 -2.193 RESID 113 (G): H 7.830 7.830 7.537 0.293 RESID 114 (E): N 120.600 120.600 120.087 0.513 RESID 114 (E): HA 4.400 4.400 4.668 -0.268 RESID 114 (E): C 172.800 172.800 177.020 -4.220 RESID 114 (E): CA 52.670 52.670 56.134 -3.464 RESID 114 (E): CB 27.960 27.960 30.424 -2.464 RESID 114 (E): H 7.914 7.914 8.655 -0.741 RESID 115 (K): N 124.000 124.000 120.120 3.880 RESID 115 (K): HA 4.357 4.357 4.105 0.252 RESID 115 (K): C 173.000 173.000 176.098 -3.098 RESID 115 (K): CA 53.020 53.020 58.507 -5.487 RESID 115 (K): CB 29.410 29.410 32.892 -3.482 RESID 115 (K): H 8.505 8.505 8.499 0.006 RESID 116 (L): N 125.000 125.000 116.507 8.493 RESID 116 (L): HA 4.759 4.759 4.609 0.150 RESID 116 (L): C 175.300 175.300 176.666 -1.366 RESID 116 (L): CA 51.420 51.420 52.607 -1.187 RESID 116 (L): CB 42.110 42.110 44.158 -2.048 RESID 116 (L): H 8.076 8.076 7.601 0.475 RESID 117 (T): N 114.500 114.500 111.227 3.273 RESID 117 (T): HA 4.453 4.453 4.223 0.230 RESID 117 (T): C 172.800 172.800 174.466 -1.666 RESID 117 (T): CA 57.970 57.970 62.146 -4.176 RESID 117 (T): CB 68.610 68.610 69.836 -1.226 RESID 117 (T): H 9.116 9.116 8.275 0.841 RESID 118 (D): N 121.000 121.000 119.737 1.263 RESID 118 (D): HA 4.196 4.196 4.641 -0.445 RESID 118 (D): C 175.900 175.900 177.308 -1.408 RESID 118 (D): CA 55.360 55.360 56.147 -0.787 RESID 118 (D): CB 37.110 37.110 40.960 -3.850 RESID 118 (D): H 8.847 8.847 8.682 0.165 RESID 119 (E): N 119.100 119.100 119.185 -0.085 RESID 119 (E): HA 4.070 4.070 4.483 -0.413 RESID 119 (E): C 176.500 176.500 177.436 -0.936 RESID 119 (E): CA 57.280 57.280 58.514 -1.234 RESID 119 (E): CB 26.430 26.430 29.696 -3.266 RESID 119 (E): H 8.626 8.626 8.322 0.304 RESID 120 (E): N 120.500 120.500 118.523 1.977 RESID 120 (E): HA 3.990 3.990 4.070 -0.080 RESID 120 (E): C 177.400 177.400 178.666 -1.266 RESID 120 (E): CA 56.590 56.590 59.316 -2.726 RESID 120 (E): CB 27.790 27.790 28.102 -0.312 RESID 120 (E): H 7.724 7.724 8.833 -1.109 RESID 121 (V): N 121.100 121.100 114.284 6.816 RESID 121 (V): HA 3.587 3.587 3.832 -0.245 RESID 121 (V): C 174.600 174.600 177.681 -3.081 RESID 121 (V): CA 64.310 64.310 65.008 -0.698 RESID 121 (V): CB 28.380 28.380 31.194 -2.814 RESID 121 (V): H 8.062 8.062 8.090 -0.028 RESID 122 (D): N 119.600 119.600 121.214 -1.614 RESID 122 (D): HA 4.309 4.309 4.364 -0.055 RESID 122 (D): C 176.500 176.500 177.768 -1.268 RESID 122 (D): CA 55.000 55.000 57.147 -2.147 RESID 122 (D): CB 37.900 37.900 40.140 -2.240 RESID 122 (D): H 8.007 8.007 7.692 0.315 RESID 123 (E): N 119.300 119.300 116.969 2.331 RESID 123 (E): HA 3.998 3.998 4.330 -0.332 RESID 123 (E): C 175.400 175.400 178.112 -2.712 RESID 123 (E): CA 56.660 56.660 57.459 -0.799 RESID 123 (E): CB 26.790 26.790 30.690 -3.900 RESID 123 (E): H 7.967 7.967 8.121 -0.154 RESID 124 (M): N 119.600 119.600 120.970 -1.370 RESID 124 (M): HA 4.033 4.033 4.265 -0.232 RESID 124 (M): C 176.500 176.500 178.263 -1.763 RESID 124 (M): CA 56.970 56.970 58.017 -1.047 RESID 124 (M): CB 30.470 30.470 32.541 -2.071 RESID 124 (M): H 7.789 7.789 8.177 -0.388 RESID 125 (I): N 118.500 118.500 116.243 2.257 RESID 125 (I): HA 3.499 3.499 3.777 -0.278 RESID 125 (I): C 174.600 174.600 177.011 -2.411 RESID 125 (I): CA 61.190 61.190 63.247 -2.057 RESID 125 (I): CB 33.510 33.510 37.505 -3.995 RESID 125 (I): H 7.940 7.940 7.662 0.278 RESID 126 (R): N 118.300 118.300 119.244 -0.944 RESID 126 (R): HA 4.008 4.008 4.124 -0.116 RESID 126 (R): C 176.800 176.800 178.473 -1.673 RESID 126 (R): CA 57.100 57.100 59.025 -1.925 RESID 126 (R): CB 27.570 27.570 30.655 -3.085 RESID 126 (R): H 8.168 8.168 7.718 0.450 RESID 127 (E): N 116.300 116.300 119.236 -2.936 RESID 127 (E): HA 3.983 3.983 4.109 -0.126 RESID 127 (E): C 174.700 174.700 177.582 -2.882 RESID 127 (E): CA 55.880 55.880 58.654 -2.774 RESID 127 (E): CB 26.940 26.940 29.410 -2.470 RESID 127 (E): H 7.918 7.918 8.154 -0.236 RESID 128 (A): N 119.100 119.100 120.296 -1.196 RESID 128 (A): HA 4.418 4.418 4.013 0.405 RESID 128 (A): CA 49.510 49.510 53.985 -4.475 RESID 128 (A): CB 18.740 18.740 18.814 -0.074 RESID 128 (A): H 7.354 7.354 7.862 -0.508 RESID 129 (D): N 117.400 117.400 118.313 -0.913 RESID 129 (D): HA 4.502 4.502 4.691 -0.189 RESID 129 (D): C 173.400 173.400 176.676 -3.276 RESID 129 (D): CA 51.410 51.410 52.883 -1.473 RESID 129 (D): CB 37.700 37.700 41.699 -3.999 RESID 129 (D): H 7.871 7.871 7.509 0.362 RESID 130 (I): N 128.000 128.000 120.585 7.415 RESID 130 (I): HA 3.917 3.917 4.024 -0.107 RESID 130 (I): C 175.300 175.300 176.372 -1.072 RESID 130 (I): CA 60.710 60.710 61.918 -1.208 RESID 130 (I): CB 35.810 35.810 37.322 -1.512 RESID 130 (I): H 8.384 8.384 8.489 -0.105 RESID 131 (D): N 116.800 116.800 121.805 -5.005 RESID 131 (D): HA 4.550 4.550 4.460 0.090 RESID 131 (D): C 175.600 175.600 177.759 -2.159 RESID 131 (D): CA 51.220 51.220 56.697 -5.478 RESID 131 (D): CB 37.230 37.230 41.087 -3.857 RESID 131 (D): H 8.281 8.281 9.016 -0.735 RESID 132 (G): N 108.500 108.500 107.668 0.832 RESID 132 (G): C 172.600 172.600 174.723 -2.123 RESID 132 (G): CA 44.850 44.850 45.989 -1.139 RESID 132 (G): H 7.575 7.575 8.105 -0.530 RESID 133 (D): N 120.800 120.800 117.427 3.373 RESID 133 (D): HA 4.464 4.464 4.571 -0.107 RESID 133 (D): C 174.900 174.900 176.801 -1.901 RESID 133 (D): CA 50.990 50.990 53.537 -2.547 RESID 133 (D): CB 37.590 37.590 40.490 -2.900 RESID 133 (D): H 8.326 8.326 8.130 0.196 RESID 134 (G): N 112.900 112.900 107.938 4.962 RESID 134 (G): C 170.200 170.200 172.964 -2.764 RESID 134 (G): CA 43.050 43.050 45.268 -2.218 RESID 134 (G): H 10.310 10.310 8.356 1.954 RESID 135 (Q): N 115.400 115.400 120.717 -5.317 RESID 135 (Q): HA 4.860 4.860 5.293 -0.433 RESID 135 (Q): C 172.100 172.100 173.806 -1.706 RESID 135 (Q): CA 50.530 50.530 54.368 -3.838 RESID 135 (Q): CB 30.020 30.020 33.054 -3.034 RESID 135 (Q): H 7.937 7.937 8.329 -0.392 RESID 136 (V): N 125.500 125.500 122.136 3.364 RESID 136 (V): HA 5.190 5.190 4.646 0.544 RESID 136 (V): C 173.200 173.200 174.652 -1.452 RESID 136 (V): CA 59.100 59.100 60.711 -1.611 RESID 136 (V): CB 30.920 30.920 34.761 -3.841 RESID 136 (V): H 9.112 9.112 8.545 0.567 RESID 137 (N): N 129.000 129.000 122.908 6.092 RESID 137 (N): HA 5.232 5.232 5.297 -0.065 RESID 137 (N): C 172.200 172.200 175.167 -2.967 RESID 137 (N): CA 48.460 48.460 52.063 -3.603 RESID 137 (N): CB 35.690 35.690 41.953 -6.263 RESID 137 (N): H 9.509 9.509 8.475 1.034 RESID 138 (Y): N 118.400 118.400 123.690 -5.290 RESID 138 (Y): HA 3.424 3.424 4.243 -0.819 RESID 138 (Y): C 173.500 173.500 177.013 -3.513 RESID 138 (Y): CA 60.030 60.030 62.366 -2.336 RESID 138 (Y): H 8.420 8.420 9.314 -0.894 RESID 139 (E): N 118.400 118.400 116.855 1.545 RESID 139 (E): HA 3.641 3.641 3.748 -0.107 RESID 139 (E): C 177.900 177.900 178.825 -0.925 RESID 139 (E): CA 57.740 57.740 59.890 -2.150 RESID 139 (E): CB 26.390 26.390 28.782 -2.392 RESID 139 (E): H 8.066 8.066 8.824 -0.758 RESID 140 (E): N 119.900 119.900 120.115 -0.215 RESID 140 (E): C 176.700 176.700 178.692 -1.992 RESID 140 (E): CA 55.900 55.900 58.579 -2.679 RESID 140 (E): CB 27.200 27.200 29.412 -2.212 RESID 140 (E): H 8.728 8.728 8.168 0.560 RESID 141 (F): N 124.600 124.600 120.284 4.316 RESID 141 (F): HA 3.984 3.984 4.105 -0.121 RESID 141 (F): C 174.200 174.200 177.573 -3.373 RESID 141 (F): CA 58.960 58.960 62.357 -3.397 RESID 141 (F): CB 37.270 37.270 38.668 -1.398 RESID 141 (F): H 8.920 8.920 8.016 0.904 RESID 142 (V): N 119.300 119.300 117.855 1.445 RESID 142 (V): HA 3.121 3.121 3.503 -0.382 RESID 142 (V): C 176.900 176.900 177.139 -0.239 RESID 142 (V): CA 64.430 64.430 66.257 -1.827 RESID 142 (V): H 8.536 8.536 7.161 1.375 RESID 143 (Q): N 118.200 118.200 117.103 1.097 RESID 143 (Q): HA 3.851 3.851 3.967 -0.116 RESID 143 (Q): C 175.300 175.300 178.964 -3.664 RESID 143 (Q): CA 56.260 56.260 57.793 -1.533 RESID 143 (Q): H 7.404 7.404 7.266 0.138 RESID 144 (M): N 119.400 119.400 119.328 0.072 RESID 144 (M): HA 4.107 4.107 4.109 -0.002 RESID 144 (M): C 175.400 175.400 176.677 -1.277 RESID 144 (M): CA 55.500 55.500 58.331 -2.831 RESID 144 (M): CB 30.460 30.460 33.229 -2.769 RESID 144 (M): H 7.878 7.878 7.954 -0.076 RESID 145 (M): N 115.000 115.000 116.757 -1.757 RESID 145 (M): HA 4.281 4.281 4.567 -0.286 RESID 145 (M): C 174.900 174.900 174.613 0.287 RESID 145 (M): CA 52.740 52.740 55.602 -2.862 RESID 145 (M): H 7.852 7.852 7.513 0.339 RESID 146 (T): N 111.100 111.100 117.958 -6.858 RESID 146 (T): HA 4.306 4.306 4.450 -0.144 RESID 146 (T): C 171.600 171.600 173.501 -1.901 RESID 146 (T): CA 59.830 59.830 61.981 -2.151 RESID 146 (T): CB 67.510 67.510 68.930 -1.420 RESID 146 (T): H 7.571 7.571 8.359 -0.788 RESID 147 (A): N 126.300 126.300 127.778 -1.478 RESID 147 (A): HA 4.300 4.300 4.061 0.239 RESID 147 (A): C 174.000 174.000 176.726 -2.726 RESID 147 (A): CA 50.190 50.190 54.032 -3.842 RESID 147 (A): CB 16.480 16.480 19.576 -3.096 RESID 147 (A): H 7.723 7.723 7.921 -0.198 N HA C CA CB H RESID 3 (Q): ----- 0.074 -2.963 -2.778 -2.093 -0.279 RESID 4 (L): 1.418 0.198 -1.330 -2.629 -1.605 0.146 RESID 5 (T): -3.276 0.299 -2.729 -2.502 -2.197 0.490 RESID 6 (E): -1.588 -0.046 -1.579 -1.914 -2.986 -0.017 RESID 7 (E): 0.994 0.043 -2.525 -2.086 -2.853 -0.077 RESID 8 (Q): 2.101 -0.461 -3.018 -2.479 -2.077 0.082 RESID 9 (I): -0.252 0.019 -2.809 -1.098 -2.753 1.057 RESID 10 (A): -1.158 ----- -0.832 -2.707 -2.569 -0.378 RESID 11 (E): 0.363 0.262 -1.294 -2.625 -2.853 -0.134 RESID 12 (F): 2.649 0.810 -1.529 -4.197 -3.537 0.547 RESID 13 (K): 3.965 -0.073 -2.841 -1.887 -3.184 1.688 RESID 14 (E): 1.410 -0.050 -2.008 -2.093 -2.666 -0.974 RESID 15 (A): 0.598 0.197 -2.634 -1.962 -2.247 0.056 RESID 16 (F): -0.411 -0.746 -2.345 -1.845 -1.836 0.873 RESID 17 (S): -2.211 0.146 -3.919 -2.937 -2.040 0.038 RESID 18 (L): -1.780 -0.050 -3.024 -3.323 -2.941 0.245 RESID 19 (F): -1.877 ----- -4.213 -3.511 -0.241 -1.171 RESID 20 (D): -1.338 0.029 -3.776 -5.173 -4.438 0.038 RESID 21 (K): 5.172 0.101 -2.132 -3.169 -2.176 -0.039 RESID 22 (D): -3.003 0.225 -2.077 -5.514 -4.005 0.371 RESID 23 (G): 0.307 ----- -1.288 0.101 ----- -0.066 RESID 24 (D): -1.113 0.150 -1.582 -4.985 -6.039 -0.362 RESID 25 (G): 6.582 ----- -2.571 -1.960 ----- 2.936 RESID 26 (T): -7.957 0.674 -2.413 -4.841 -2.669 -0.510 RESID 27 (I): 1.431 0.118 -1.438 -2.260 -3.222 1.414 RESID 28 (T): -0.850 -0.214 -2.042 -2.681 -2.289 0.078 RESID 29 (T): 0.225 0.186 -1.979 -2.271 -3.298 0.293 RESID 30 (K): -0.937 0.198 -1.615 -2.923 -2.235 0.024 RESID 31 (E): 2.209 0.255 -2.641 -2.079 -2.161 0.295 RESID 32 (L): -1.144 0.363 -2.077 -1.604 -1.797 1.142 RESID 33 (G): 1.257 ----- -3.654 -1.801 ----- -0.221 RESID 34 (T): -1.049 -0.100 -2.071 -1.498 -2.392 0.584 RESID 35 (V): -0.314 -0.314 -0.616 -2.672 -2.934 -1.047 RESID 36 (M): 0.851 0.051 -1.515 -1.157 ----- 0.929 RESID 37 (R): 0.149 0.778 -1.065 -2.967 ----- 0.668 RESID 38 (S): 2.351 0.160 -4.110 -2.330 -2.959 0.104 RESID 39 (L): 1.766 0.017 -3.013 -2.325 ----- -0.487 RESID 40 (G): -2.129 ----- -2.493 -3.522 ----- -0.073 RESID 41 (Q): -4.110 0.003 -2.113 -3.204 -3.092 -0.678 RESID 42 (N): -7.540 -0.175 ----- -1.310 ----- 0.532 RESID 43 (P): ----- 0.664 -3.461 -5.895 -2.175 ----- RESID 44 (T): 0.024 0.749 -4.239 -8.572 0.273 0.796 RESID 45 (E): 0.798 -0.320 -2.254 -1.049 -3.140 0.338 RESID 46 (A): -3.259 0.087 -1.930 -3.019 -2.284 0.800 RESID 47 (E): 0.938 -0.155 -1.880 -2.326 -2.651 -0.286 RESID 48 (L): 0.486 0.049 -2.839 -1.873 -1.653 0.713 RESID 49 (Q): -1.843 -0.044 -1.814 -3.272 -2.249 -0.322 RESID 50 (D): 0.710 -0.077 -2.310 -1.653 -2.862 0.328 RESID 51 (M): -1.442 -0.071 -2.097 -2.554 -2.165 0.575 RESID 52 (I): -1.234 -0.061 -2.880 -3.444 1.617 -1.232 RESID 53 (N): -0.002 -0.062 -2.896 -2.689 -2.394 0.617 RESID 54 (E): -4.171 -0.060 -4.120 -3.130 -1.930 -0.476 RESID 55 (V): -10.558 0.600 -4.464 -7.244 ----- -0.638 RESID 56 (D): 7.404 -0.030 ----- -3.651 -3.490 -0.460 RESID 57 (A): 10.608 -0.045 -1.779 -1.594 -1.170 0.600 RESID 58 (D): -4.693 0.182 -1.755 -5.604 -3.542 0.377 RESID 59 (G): 1.664 ----- -0.953 -0.597 ----- -0.301 RESID 60 (N): 3.227 -0.285 -0.095 -1.328 -1.675 0.342 RESID 61 (G): 6.001 ----- -2.670 -3.083 ----- 1.856 RESID 62 (T): 0.929 -0.266 -2.957 -2.511 -3.054 0.356 RESID 63 (I): -0.087 0.768 -1.963 -3.010 -4.438 -0.193 RESID 64 (D): -0.435 0.595 -3.433 -4.501 -1.774 0.025 RESID 65 (F): -0.404 ----- ----- -1.107 ----- 0.341 RESID 66 (P): ----- ----- -0.434 -2.022 -3.349 ----- RESID 67 (E): 1.875 ----- -2.679 -2.413 -2.558 -0.616 RESID 68 (F): 1.441 ----- -2.205 -2.665 -1.251 1.118 RESID 69 (L): 1.045 -0.280 -2.347 -2.653 -3.185 0.342 RESID 70 (T): 0.092 0.454 -2.903 -3.080 -2.877 -0.002 RESID 71 (M): 0.317 -0.225 -2.095 -2.844 -2.020 -0.631 RESID 72 (M): -0.700 0.033 -2.603 -4.300 -2.437 -0.046 RESID 73 (A): -0.609 0.001 -2.425 -3.008 -2.682 -0.147 RESID 74 (R): -1.037 ----- -3.447 -3.225 -2.608 -0.276 RESID 75 (K): 1.906 0.017 -2.244 -2.886 ----- -0.532 RESID 76 (M): 0.339 -0.283 -0.400 1.388 ----- -0.362 RESID 77 (K): -3.496 -0.015 -2.940 -2.011 -3.354 -0.625 RESID 78 (D): 0.330 0.266 -3.671 -3.412 -2.787 -0.395 RESID 79 (T): 4.359 0.123 -3.715 -4.986 -1.755 -0.468 RESID 80 (D): 0.898 0.237 -4.189 -5.008 -1.133 -0.217 RESID 81 (S): 1.022 0.390 -3.365 -4.901 -1.379 0.635 RESID 82 (E): 0.263 0.294 -3.486 -3.341 -2.708 0.761 RESID 83 (E): 2.365 -0.086 -3.091 -1.874 ----- 0.430 RESID 84 (E): -0.699 0.019 -2.487 -1.937 -2.804 0.607 RESID 85 (I): 3.051 0.332 -2.120 -2.381 -2.793 -0.831 RESID 86 (R): 1.837 ----- -2.084 -2.024 -2.303 0.279 RESID 87 (E): -0.834 -0.029 -1.788 -2.333 -2.816 0.136 RESID 88 (A): 1.241 -0.056 -2.234 -1.326 -2.828 0.541 RESID 89 (F): -1.903 -0.991 -2.909 -1.688 -2.568 0.755 RESID 90 (R): -2.844 0.116 -2.481 -3.087 -2.324 -0.525 RESID 91 (V): 0.240 -0.201 -3.068 -2.628 ----- 0.014 RESID 92 (F): -2.165 ----- -1.703 -2.934 -2.216 -0.779 RESID 93 (D): -0.210 -0.223 -0.760 -2.961 ----- -0.229 RESID 94 (K): 0.990 -0.201 -2.037 -2.163 -2.372 -0.837 RESID 95 (D): -2.941 0.179 -3.142 -5.503 -3.497 0.268 RESID 96 (G): -0.470 ----- -2.815 -2.277 ----- -1.049 RESID 97 (N): -2.781 0.063 -1.754 -3.816 -3.451 -0.221 RESID 98 (G): 7.365 ----- -2.508 -1.459 ----- 3.151 RESID 99 (Y): -2.404 0.328 -4.099 -3.527 -0.459 -0.398 RESID 100 (I): 2.878 0.432 -3.694 -4.197 -2.834 1.773 RESID 101 (S): 0.978 ----- -3.155 -3.629 -1.450 0.754 RESID 102 (A): -1.378 -0.124 -2.509 -2.161 -2.723 0.133 RESID 103 (A): -2.583 ----- -1.011 -2.262 -2.369 0.012 RESID 104 (E): 0.863 ----- -2.348 -2.429 -3.018 0.003 RESID 105 (L): -0.074 0.037 -2.292 -2.251 -7.372 0.378 RESID 106 (R): -0.858 ----- -1.789 -3.032 ----- 0.707 RESID 107 (H): 1.846 -0.050 -2.532 -2.801 ----- 0.147 RESID 108 (V): -0.862 -0.192 -2.742 -2.725 -2.330 0.531 RESID 109 (M): -1.248 0.121 -2.809 -2.877 -2.460 -0.022 RESID 110 (T): -0.759 0.141 -0.878 -2.585 -2.259 -0.044 RESID 111 (N): 3.648 0.033 -3.822 -2.468 -2.738 0.373 RESID 112 (L): 0.227 0.244 -2.289 -3.743 -3.070 0.531 RESID 113 (G): 2.265 ----- -0.639 -2.193 ----- 0.293 RESID 114 (E): 0.513 -0.268 -4.220 -3.464 -2.464 -0.741 RESID 115 (K): 3.880 0.252 -3.098 -5.487 -3.482 0.006 RESID 116 (L): 8.493 0.150 -1.366 -1.187 -2.048 0.475 RESID 117 (T): 3.273 0.230 -1.666 -4.176 -1.226 0.841 RESID 118 (D): 1.263 -0.445 -1.408 -0.787 -3.850 0.165 RESID 119 (E): -0.085 -0.413 -0.936 -1.234 -3.266 0.304 RESID 120 (E): 1.977 -0.080 -1.266 -2.726 -0.312 -1.109 RESID 121 (V): 6.816 -0.245 -3.081 -0.698 -2.814 -0.028 RESID 122 (D): -1.614 -0.055 -1.268 -2.147 -2.240 0.315 RESID 123 (E): 2.331 -0.332 -2.712 -0.799 -3.900 -0.154 RESID 124 (M): -1.370 -0.232 -1.763 -1.047 -2.071 -0.388 RESID 125 (I): 2.257 -0.278 -2.411 -2.057 -3.995 0.278 RESID 126 (R): -0.944 -0.116 -1.673 -1.925 -3.085 0.450 RESID 127 (E): -2.936 -0.126 -2.882 -2.774 -2.470 -0.236 RESID 128 (A): -1.196 0.405 ----- -4.475 -0.074 -0.508 RESID 129 (D): -0.913 -0.189 -3.276 -1.473 -3.999 0.362 RESID 130 (I): 7.415 -0.107 -1.072 -1.208 -1.512 -0.105 RESID 131 (D): -5.005 0.090 -2.159 -5.478 -3.857 -0.735 RESID 132 (G): 0.832 ----- -2.123 -1.139 ----- -0.530 RESID 133 (D): 3.373 -0.107 -1.901 -2.547 -2.900 0.196 RESID 134 (G): 4.962 ----- -2.764 -2.218 ----- 1.954 RESID 135 (Q): -5.317 -0.433 -1.706 -3.838 -3.034 -0.392 RESID 136 (V): 3.364 0.544 -1.452 -1.611 -3.841 0.567 RESID 137 (N): 6.092 -0.065 -2.967 -3.603 -6.263 1.034 RESID 138 (Y): -5.290 -0.819 -3.513 -2.336 ----- -0.894 RESID 139 (E): 1.545 -0.107 -0.925 -2.150 -2.392 -0.758 RESID 140 (E): -0.215 ----- -1.992 -2.679 -2.212 0.560 RESID 141 (F): 4.316 -0.121 -3.373 -3.397 -1.398 0.904 RESID 142 (V): 1.445 -0.382 -0.239 -1.827 ----- 1.375 RESID 143 (Q): 1.097 -0.116 -3.664 -1.533 ----- 0.138 RESID 144 (M): 0.072 -0.002 -1.277 -2.831 -2.769 -0.076 RESID 145 (M): -1.757 -0.286 0.287 -2.862 ----- 0.339 RESID 146 (T): -6.858 -0.144 -1.901 -2.151 -1.420 -0.788 RESID 147 (A): -1.478 0.239 -2.726 -3.842 -3.096 -0.198 DATA CS_STAT_INFO N RMS: 3.112 ppm Count: 143 Average Difference: -0.253 +/- 3.112 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 142 Average Difference: -0.038 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 2.538 ppm Count: 142 Average Difference: 2.348 +/- 0.967 ppm DATA CS_STAT_INFO CA RMS: 3.041 ppm Count: 146 Average Difference: 2.730 +/- 1.343 ppm DATA CS_STAT_INFO CB RMS: 2.823 ppm Count: 118 Average Difference: 2.586 +/- 1.136 ppm DATA CS_STAT_INFO HN RMS: 0.717 ppm Count: 144 Average Difference: -0.140 +/- 0.706 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (D): N 118.400 118.400 121.037 -2.637 RESID 2 (D): HA 4.614 4.614 4.725 -0.111 RESID 2 (D): C 173.000 173.000 176.209 -3.209 RESID 2 (D): CA 52.020 52.020 54.042 -2.022 RESID 2 (D): CB 38.820 38.820 41.444 -2.623 RESID 2 (D): H 8.311 8.311 8.308 0.003 RESID 3 (Q): HA 4.354 4.354 4.175 0.179 RESID 3 (Q): C 173.000 173.000 175.488 -2.488 RESID 3 (Q): CA 52.910 52.910 56.522 -3.612 RESID 3 (Q): CB 27.150 27.150 29.541 -2.391 RESID 3 (Q): H 8.321 8.321 8.678 -0.357 RESID 4 (L): N 123.200 123.200 120.659 2.541 RESID 4 (L): HA 4.650 4.650 4.674 -0.024 RESID 4 (L): C 175.100 175.100 175.197 -0.097 RESID 4 (L): CA 51.790 51.790 54.353 -2.563 RESID 4 (L): CB 40.860 40.860 43.605 -2.745 RESID 4 (L): H 8.268 8.268 8.541 -0.273 RESID 5 (T): N 113.000 113.000 115.392 -2.392 RESID 5 (T): HA 4.754 4.754 4.569 0.185 RESID 5 (T): C 172.800 172.800 174.809 -2.009 RESID 5 (T): CA 57.880 57.880 60.136 -2.256 RESID 5 (T): CB 68.480 68.480 71.722 -3.242 RESID 5 (T): H 8.682 8.682 8.084 0.598 RESID 6 (E): N 120.500 120.500 122.463 -1.963 RESID 6 (E): HA 3.963 3.963 4.001 -0.038 RESID 6 (E): C 176.800 176.800 177.870 -1.070 RESID 6 (E): CA 57.430 57.430 59.218 -1.788 RESID 6 (E): CB 26.520 26.520 29.428 -2.908 RESID 6 (E): H 8.990 8.990 9.008 -0.018 RESID 7 (E): N 119.600 119.600 118.926 0.674 RESID 7 (E): HA 4.069 4.069 3.989 0.080 RESID 7 (E): C 176.500 176.500 179.031 -2.531 RESID 7 (E): CA 57.380 57.380 59.603 -2.223 RESID 7 (E): CB 26.430 26.430 29.256 -2.826 RESID 7 (E): H 8.668 8.668 8.712 -0.044 RESID 8 (Q): N 120.100 120.100 118.089 2.011 RESID 8 (Q): HA 3.869 3.869 4.152 -0.283 RESID 8 (Q): C 175.700 175.700 178.847 -3.147 RESID 8 (Q): CA 55.950 55.950 58.584 -2.634 RESID 8 (Q): CB 26.810 26.810 28.758 -1.948 RESID 8 (Q): H 7.721 7.721 7.648 0.073 RESID 9 (I): N 119.600 119.600 119.905 -0.305 RESID 9 (I): HA 3.712 3.712 3.670 0.042 RESID 9 (I): C 175.100 175.100 177.985 -2.885 RESID 9 (I): CA 63.530 63.530 64.558 -1.028 RESID 9 (I): CB 35.080 35.080 37.829 -2.749 RESID 9 (I): H 8.373 8.373 7.400 0.973 RESID 10 (A): N 121.300 121.300 122.773 -1.473 RESID 10 (A): C 178.400 178.400 179.308 -0.908 RESID 10 (A): CA 52.790 52.790 55.530 -2.740 RESID 10 (A): CB 15.360 15.360 18.018 -2.658 RESID 10 (A): H 7.984 7.984 8.602 -0.618 RESID 11 (E): N 119.500 119.500 118.993 0.507 RESID 11 (E): HA 4.147 4.147 3.913 0.234 RESID 11 (E): C 177.900 177.900 179.213 -1.313 RESID 11 (E): CA 56.670 56.670 59.340 -2.670 RESID 11 (E): CB 26.500 26.500 29.404 -2.904 RESID 11 (E): H 7.779 7.779 7.995 -0.216 RESID 12 (F): N 120.200 120.200 117.459 2.741 RESID 12 (F): HA 5.020 5.020 4.366 0.654 RESID 12 (F): C 176.100 176.100 178.032 -1.932 RESID 12 (F): CA 56.610 56.610 61.132 -4.522 RESID 12 (F): CB 35.280 35.280 38.741 -3.461 RESID 12 (F): H 8.562 8.562 8.175 0.387 RESID 13 (K): N 123.500 123.500 120.086 3.414 RESID 13 (K): HA 3.989 3.989 4.188 -0.199 RESID 13 (K): C 176.700 176.700 179.716 -3.016 RESID 13 (K): CA 57.520 57.520 59.523 -2.003 RESID 13 (K): CB 29.310 29.310 32.249 -2.939 RESID 13 (K): H 9.161 9.161 7.801 1.360 RESID 14 (E): N 120.400 120.400 119.099 1.301 RESID 14 (E): HA 4.125 4.125 4.201 -0.076 RESID 14 (E): C 176.800 176.800 178.904 -2.104 RESID 14 (E): CA 56.730 56.730 58.856 -2.126 RESID 14 (E): CB 26.600 26.600 29.377 -2.777 RESID 14 (E): H 7.786 7.786 8.582 -0.797 RESID 15 (A): N 122.600 122.600 121.641 0.959 RESID 15 (A): HA 4.283 4.283 4.045 0.238 RESID 15 (A): C 176.400 176.400 179.007 -2.607 RESID 15 (A): CA 52.590 52.590 54.476 -1.886 RESID 15 (A): CB 15.540 15.540 17.962 -2.422 RESID 15 (A): H 7.981 7.981 8.040 -0.059 RESID 16 (F): N 119.400 119.400 119.383 0.017 RESID 16 (F): HA 3.206 3.206 4.379 -1.173 RESID 16 (F): C 174.600 174.600 177.256 -2.656 RESID 16 (F): CA 59.360 59.360 61.609 -2.249 RESID 16 (F): CB 37.040 37.040 39.234 -2.194 RESID 16 (F): H 8.796 8.796 7.814 0.982 RESID 17 (S): N 112.600 112.600 114.181 -1.581 RESID 17 (S): HA 4.028 4.028 4.525 -0.497 RESID 17 (S): C 172.400 172.400 176.327 -3.927 RESID 17 (S): CA 58.820 58.820 60.956 -2.136 RESID 17 (S): CB 60.680 60.680 62.818 -2.138 RESID 17 (S): H 7.898 7.898 8.070 -0.172 RESID 18 (L): N 121.000 121.000 123.779 -2.779 RESID 18 (L): HA 3.995 3.995 3.998 -0.003 RESID 18 (L): C 175.300 175.300 177.928 -2.628 RESID 18 (L): CA 54.490 54.490 57.625 -3.135 RESID 18 (L): CB 38.870 38.870 41.548 -2.678 RESID 18 (L): H 7.426 7.426 7.173 0.253 RESID 19 (F): N 115.200 115.200 115.810 -0.610 RESID 19 (F): C 174.100 174.100 178.172 -4.072 RESID 19 (F): CA 56.640 56.640 61.748 -5.108 RESID 19 (F): CB 38.250 38.250 38.333 -0.083 RESID 19 (F): H 7.309 7.309 7.742 -0.433 RESID 20 (D): N 117.700 117.700 118.312 -0.612 RESID 20 (D): HA 4.540 4.540 4.656 -0.116 RESID 20 (D): C 174.500 174.500 178.053 -3.553 RESID 20 (D): CA 49.720 49.720 54.423 -4.703 RESID 20 (D): CB 36.200 36.200 41.212 -5.012 RESID 20 (D): H 7.814 7.814 7.880 -0.066 RESID 21 (K): N 124.400 124.400 119.368 5.032 RESID 21 (K): HA 3.954 3.954 3.923 0.031 RESID 21 (K): C 175.500 175.500 177.529 -2.029 RESID 21 (K): CA 55.890 55.890 59.156 -3.266 RESID 21 (K): CB 30.060 30.060 32.333 -2.273 RESID 21 (K): H 7.652 7.652 7.912 -0.260 RESID 22 (D): N 113.900 113.900 116.685 -2.785 RESID 22 (D): HA 4.585 4.585 4.392 0.193 RESID 22 (D): C 175.000 175.000 176.985 -1.985 RESID 22 (D): CA 50.130 50.130 55.558 -5.428 RESID 22 (D): CB 36.910 36.910 40.956 -4.046 RESID 22 (D): H 8.056 8.056 7.923 0.133 RESID 23 (G): N 109.200 109.200 108.972 0.228 RESID 23 (G): C 172.300 172.300 173.761 -1.461 RESID 23 (G): CA 44.590 44.590 44.407 0.183 RESID 23 (G): H 7.660 7.660 7.687 -0.027 RESID 24 (D): N 118.600 118.600 118.787 -0.187 RESID 24 (D): HA 4.617 4.617 4.522 0.095 RESID 24 (D): C 174.200 174.200 176.222 -2.022 RESID 24 (D): CA 49.970 49.970 55.672 -5.702 RESID 24 (D): CB 35.090 35.090 40.903 -5.813 RESID 24 (D): H 8.052 8.052 8.438 -0.386 RESID 25 (G): N 113.400 113.400 108.770 4.630 RESID 25 (G): C 170.600 170.600 173.057 -2.457 RESID 25 (G): CA 43.160 43.160 45.260 -2.100 RESID 25 (G): H 10.570 10.570 7.884 2.686 RESID 26 (T): N 109.100 109.100 116.631 -7.531 RESID 26 (T): HA 5.271 5.271 4.443 0.828 RESID 26 (T): C 170.200 170.200 172.602 -2.402 RESID 26 (T): CA 57.170 57.170 62.117 -4.947 RESID 26 (T): CB 69.920 69.920 72.627 -2.707 RESID 26 (T): H 7.661 7.661 8.106 -0.445 RESID 27 (I): N 127.100 127.100 124.770 2.330 RESID 27 (I): HA 4.971 4.971 4.625 0.346 RESID 27 (I): C 173.400 173.400 175.295 -1.895 RESID 27 (I): CA 57.820 57.820 60.004 -2.184 RESID 27 (I): CB 36.720 36.720 38.072 -1.352 RESID 27 (I): H 9.766 9.766 8.168 1.598 RESID 28 (T): N 116.500 116.500 114.437 2.063 RESID 28 (T): HA 4.802 4.802 4.633 0.169 RESID 28 (T): C 173.900 173.900 176.311 -2.411 RESID 28 (T): CA 56.980 56.980 60.404 -3.424 RESID 28 (T): CB 69.730 69.730 71.249 -1.519 RESID 28 (T): H 8.458 8.458 7.988 0.470 RESID 29 (T): N 112.900 112.900 114.256 -1.356 RESID 29 (T): HA 4.169 4.169 4.045 0.124 RESID 29 (T): C 174.500 174.500 176.589 -2.089 RESID 29 (T): CA 63.940 63.940 66.104 -2.164 RESID 29 (T): CB 65.170 65.170 68.718 -3.548 RESID 29 (T): H 9.066 9.066 8.569 0.497 RESID 30 (K): N 120.800 120.800 121.310 -0.510 RESID 30 (K): HA 4.111 4.111 3.955 0.156 RESID 30 (K): C 177.200 177.200 178.859 -1.659 RESID 30 (K): CA 56.530 56.530 59.731 -3.201 RESID 30 (K): CB 29.960 29.960 32.052 -2.092 RESID 30 (K): H 7.664 7.664 7.734 -0.070 RESID 31 (E): N 121.400 121.400 118.995 2.405 RESID 31 (E): HA 4.065 4.065 3.980 0.085 RESID 31 (E): C 176.500 176.500 179.001 -2.501 RESID 31 (E): CA 56.580 56.580 58.894 -2.314 RESID 31 (E): CB 27.160 27.160 29.600 -2.440 RESID 31 (E): H 7.635 7.635 7.453 0.182 RESID 32 (L): N 120.600 120.600 121.165 -0.565 RESID 32 (L): HA 4.082 4.082 4.176 -0.094 RESID 32 (L): C 176.300 176.300 178.322 -2.022 RESID 32 (L): CA 55.410 55.410 57.349 -1.940 RESID 32 (L): CB 39.970 39.970 41.852 -1.882 RESID 32 (L): H 8.699 8.699 7.401 1.298 RESID 33 (G): N 105.600 105.600 104.238 1.362 RESID 33 (G): C 172.500 172.500 176.373 -3.873 RESID 33 (G): CA 45.720 45.720 47.613 -1.893 RESID 33 (G): H 8.616 8.616 8.500 0.116 RESID 34 (T): N 118.000 118.000 118.845 -0.845 RESID 34 (T): HA 3.913 3.913 3.967 -0.054 RESID 34 (T): C 174.500 174.500 176.253 -1.753 RESID 34 (T): CA 64.250 64.250 66.507 -2.257 RESID 34 (T): CB 66.100 66.100 68.459 -2.359 RESID 34 (T): H 7.867 7.867 7.271 0.596 RESID 35 (V): N 122.100 122.100 121.361 0.739 RESID 35 (V): HA 3.458 3.458 3.623 -0.165 RESID 35 (V): C 176.500 176.500 177.133 -0.633 RESID 35 (V): CA 63.630 63.630 65.395 -1.765 RESID 35 (V): CB 28.120 28.120 30.822 -2.702 RESID 35 (V): H 7.613 7.613 7.339 0.274 RESID 36 (M): N 118.400 118.400 117.744 0.656 RESID 36 (M): HA 4.095 4.095 4.004 0.091 RESID 36 (M): C 176.500 176.500 178.258 -1.758 RESID 36 (M): CA 56.420 56.420 57.916 -1.496 RESID 36 (M): H 8.440 8.440 7.396 1.044 RESID 37 (R): N 119.000 119.000 119.062 -0.062 RESID 37 (R): HA 4.801 4.801 4.032 0.769 RESID 37 (R): C 178.500 178.500 179.170 -0.670 RESID 37 (R): CA 56.420 56.420 59.402 -2.982 RESID 37 (R): H 8.474 8.474 8.036 0.438 RESID 38 (S): N 118.800 118.800 115.358 3.442 RESID 38 (S): HA 4.380 4.380 4.226 0.154 RESID 38 (S): C 172.200 172.200 176.065 -3.865 RESID 38 (S): CA 58.930 58.930 60.768 -1.838 RESID 38 (S): CB 60.200 60.200 62.876 -2.676 RESID 38 (S): H 7.899 7.899 8.022 -0.123 RESID 39 (L): N 120.600 120.600 120.347 0.253 RESID 39 (L): HA 4.495 4.495 4.439 0.056 RESID 39 (L): C 174.800 174.800 176.585 -1.785 RESID 39 (L): CA 51.930 51.930 54.139 -2.209 RESID 39 (L): H 7.364 7.364 7.347 0.017 RESID 40 (G): N 106.800 106.800 108.186 -1.386 RESID 40 (G): C 171.700 171.700 174.173 -2.473 RESID 40 (G): CA 42.970 42.970 45.578 -2.608 RESID 40 (G): H 7.862 7.862 7.805 0.057 RESID 41 (Q): N 118.400 118.400 120.630 -2.230 RESID 41 (Q): HA 4.480 4.480 3.776 0.704 RESID 41 (Q): C 171.400 171.400 173.931 -2.531 RESID 41 (Q): CA 51.890 51.890 56.639 -4.749 RESID 41 (Q): CB 28.080 28.080 28.366 -0.286 RESID 41 (Q): H 7.788 7.788 8.076 -0.288 RESID 42 (N): N 116.300 116.300 120.640 -4.340 RESID 42 (N): HA 5.193 5.193 5.292 -0.099 RESID 42 (N): CA 48.620 48.620 50.301 -1.681 RESID 42 (N): H 8.665 8.665 8.711 -0.046 RESID 43 (P): HA 4.735 4.735 4.048 0.687 RESID 43 (P): C 175.100 175.100 178.344 -3.244 RESID 43 (P): CA 59.780 59.780 65.589 -5.809 RESID 43 (P): CB 29.390 29.390 31.797 -2.407 RESID 44 (T): N 112.900 112.900 113.305 -0.405 RESID 44 (T): HA 4.707 4.707 3.916 0.791 RESID 44 (T): C 172.600 172.600 176.669 -4.069 RESID 44 (T): CA 57.830 57.830 66.276 -8.446 RESID 44 (T): CB 68.490 68.490 68.509 -0.019 RESID 44 (T): H 8.702 8.702 7.842 0.860 RESID 45 (E): N 120.800 120.800 120.039 0.761 RESID 45 (E): HA 3.975 3.975 4.294 -0.319 RESID 45 (E): C 176.300 176.300 178.304 -2.004 RESID 45 (E): CA 57.460 57.460 58.114 -0.654 RESID 45 (E): CB 26.420 26.420 29.620 -3.200 RESID 45 (E): H 8.789 8.789 8.398 0.391 RESID 46 (A): N 120.700 120.700 124.335 -3.635 RESID 46 (A): HA 4.089 4.089 4.007 0.082 RESID 46 (A): C 177.700 177.700 179.489 -1.789 RESID 46 (A): CA 52.410 52.410 55.479 -3.069 RESID 46 (A): CB 15.650 15.650 18.019 -2.369 RESID 46 (A): H 8.241 8.241 8.406 -0.165 RESID 47 (E): N 118.900 118.900 117.995 0.905 RESID 47 (E): HA 4.002 4.002 4.142 -0.140 RESID 47 (E): C 177.500 177.500 179.242 -1.742 RESID 47 (E): CA 56.410 56.410 58.797 -2.387 RESID 47 (E): CB 27.060 27.060 29.621 -2.561 RESID 47 (E): H 7.682 7.682 7.719 -0.037 RESID 48 (L): N 120.600 120.600 120.229 0.371 RESID 48 (L): HA 4.061 4.061 4.008 0.053 RESID 48 (L): C 175.900 175.900 178.767 -2.867 RESID 48 (L): CA 55.270 55.270 57.008 -1.738 RESID 48 (L): CB 39.740 39.740 41.622 -1.882 RESID 48 (L): H 8.169 8.169 7.446 0.723 RESID 49 (Q): N 118.200 118.200 119.583 -1.383 RESID 49 (Q): HA 3.827 3.827 3.798 0.029 RESID 49 (Q): C 175.900 175.900 177.816 -1.916 RESID 49 (Q): CA 55.970 55.970 59.490 -3.520 RESID 49 (Q): CB 25.520 25.520 27.874 -2.354 RESID 49 (Q): H 8.179 8.179 8.549 -0.370 RESID 50 (D): N 119.900 119.900 118.990 0.910 RESID 50 (D): HA 4.383 4.383 4.434 -0.051 RESID 50 (D): C 175.900 175.900 178.174 -2.274 RESID 50 (D): CA 54.950 54.950 56.597 -1.647 RESID 50 (D): CB 37.790 37.790 40.582 -2.792 RESID 50 (D): H 8.037 8.037 7.679 0.358 RESID 51 (M): N 119.300 119.300 120.453 -1.153 RESID 51 (M): HA 4.028 4.028 4.091 -0.063 RESID 51 (M): C 176.200 176.200 178.241 -2.041 RESID 51 (M): CA 56.710 56.710 59.106 -2.397 RESID 51 (M): CB 30.570 30.570 32.692 -2.122 RESID 51 (M): H 7.855 7.855 7.246 0.609 RESID 52 (I): N 118.200 118.200 119.659 -1.459 RESID 52 (I): HA 3.489 3.489 3.509 -0.020 RESID 52 (I): C 175.100 175.100 177.892 -2.792 RESID 52 (I): CA 62.220 62.220 65.808 -3.588 RESID 52 (I): CB 39.330 39.330 37.708 1.623 RESID 52 (I): H 7.701 7.701 8.837 -1.136 RESID 53 (N): N 117.700 117.700 117.754 -0.054 RESID 53 (N): HA 4.361 4.361 4.347 0.014 RESID 53 (N): C 174.800 174.800 177.501 -2.701 RESID 53 (N): CA 53.290 53.290 56.948 -3.658 RESID 53 (N): CB 35.440 35.440 38.176 -2.736 RESID 53 (N): H 8.529 8.529 7.859 0.670 RESID 54 (E): N 116.400 116.400 120.075 -3.675 RESID 54 (E): HA 4.021 4.021 3.982 0.039 RESID 54 (E): C 175.000 175.000 177.901 -2.901 RESID 54 (E): CA 56.240 56.240 59.295 -3.055 RESID 54 (E): CB 27.830 27.830 29.857 -2.027 RESID 54 (E): H 7.573 7.573 7.723 -0.150 RESID 55 (V): N 108.400 108.400 116.839 -8.439 RESID 55 (V): HA 4.446 4.446 3.885 0.561 RESID 55 (V): C 173.100 173.100 177.944 -4.844 RESID 55 (V): CA 58.090 58.090 65.222 -7.132 RESID 55 (V): H 7.204 7.204 7.768 -0.564 RESID 56 (D): N 126.900 126.900 119.657 7.243 RESID 56 (D): HA 4.638 4.638 4.521 0.117 RESID 56 (D): CA 51.050 51.050 55.022 -3.972 RESID 56 (D): CB 37.480 37.480 40.793 -3.313 RESID 56 (D): H 7.649 7.649 8.559 -0.910 RESID 57 (A): N 131.900 131.900 120.903 10.997 RESID 57 (A): HA 4.182 4.182 4.186 -0.004 RESID 57 (A): C 176.000 176.000 177.887 -1.887 RESID 57 (A): CA 51.690 51.690 53.249 -1.559 RESID 57 (A): CB 16.900 16.900 18.176 -1.276 RESID 57 (A): H 8.458 8.458 7.844 0.614 RESID 58 (D): N 113.800 113.800 118.484 -4.684 RESID 58 (D): HA 4.611 4.611 4.401 0.210 RESID 58 (D): C 175.200 175.200 177.164 -1.964 RESID 58 (D): CA 50.040 50.040 55.593 -5.553 RESID 58 (D): CB 37.200 37.200 40.689 -3.489 RESID 58 (D): H 8.125 8.125 7.583 0.542 RESID 59 (G): N 108.400 108.400 105.617 2.783 RESID 59 (G): C 172.500 172.500 173.298 -0.798 RESID 59 (G): CA 44.660 44.660 45.262 -0.602 RESID 59 (G): H 7.550 7.550 7.781 -0.231 RESID 60 (N): N 120.600 120.600 117.114 3.486 RESID 60 (N): HA 4.487 4.487 4.738 -0.251 RESID 60 (N): C 174.800 174.800 174.895 -0.095 RESID 60 (N): CA 51.180 51.180 52.576 -1.396 RESID 60 (N): CB 37.840 37.840 39.302 -1.462 RESID 60 (N): H 8.356 8.356 8.216 0.140 RESID 61 (G): N 113.300 113.300 107.334 5.966 RESID 61 (G): C 171.100 171.100 173.768 -2.668 RESID 61 (G): CA 42.830 42.830 45.891 -3.061 RESID 61 (G): H 10.610 10.610 8.744 1.866 RESID 62 (T): N 112.900 112.900 112.080 0.820 RESID 62 (T): HA 4.756 4.756 4.535 0.221 RESID 62 (T): C 170.500 170.500 173.045 -2.545 RESID 62 (T): CA 57.050 57.050 59.789 -2.739 RESID 62 (T): CB 69.100 69.100 72.117 -3.017 RESID 62 (T): H 8.111 8.111 7.711 0.400 RESID 63 (I): N 123.900 123.900 123.609 0.291 RESID 63 (I): HA 5.152 5.152 4.313 0.839 RESID 63 (I): C 172.900 172.900 174.561 -1.661 RESID 63 (I): CA 57.360 57.360 60.274 -2.914 RESID 63 (I): CB 36.860 36.860 41.552 -4.692 RESID 63 (I): H 8.905 8.905 8.140 0.765 RESID 64 (D): N 128.200 128.200 126.005 2.195 RESID 64 (D): HA 5.342 5.342 4.768 0.574 RESID 64 (D): C 173.700 173.700 177.025 -3.325 RESID 64 (D): CA 49.470 49.470 54.089 -4.619 RESID 64 (D): CB 39.650 39.650 41.740 -2.090 RESID 64 (D): H 8.778 8.778 8.331 0.447 RESID 65 (F): N 118.700 118.700 120.445 -1.745 RESID 65 (F): CA 61.020 61.020 63.792 -2.772 RESID 65 (F): H 8.903 8.903 8.959 -0.056 RESID 66 (P): C 177.400 177.400 178.883 -1.483 RESID 66 (P): CA 63.960 63.960 66.435 -2.475 RESID 66 (P): CB 28.060 28.060 31.310 -3.250 RESID 67 (E): N 117.600 117.600 117.731 -0.131 RESID 67 (E): C 176.100 176.100 178.900 -2.800 RESID 67 (E): CA 56.070 56.070 59.310 -3.240 RESID 67 (E): CB 26.750 26.750 29.253 -2.503 RESID 67 (E): H 7.894 7.894 8.622 -0.728 RESID 68 (F): N 123.500 123.500 122.167 1.333 RESID 68 (F): C 174.400 174.400 176.936 -2.536 RESID 68 (F): CA 58.610 58.610 61.623 -3.013 RESID 68 (F): CB 37.520 37.520 38.916 -1.396 RESID 68 (F): H 8.826 8.826 8.156 0.670 RESID 69 (L): N 119.000 119.000 118.570 0.430 RESID 69 (L): HA 3.334 3.334 3.803 -0.469 RESID 69 (L): C 176.600 176.600 179.011 -2.411 RESID 69 (L): CA 55.350 55.350 58.136 -2.786 RESID 69 (L): CB 38.180 38.180 41.570 -3.390 RESID 69 (L): H 8.321 8.321 8.488 -0.167 RESID 70 (T): N 115.500 115.500 115.060 0.440 RESID 70 (T): HA 4.317 4.317 3.940 0.377 RESID 70 (T): C 173.400 173.400 176.340 -2.940 RESID 70 (T): CA 63.720 63.720 66.583 -2.863 RESID 70 (T): CB 65.630 65.630 68.640 -3.010 RESID 70 (T): H 7.476 7.476 7.602 -0.126 RESID 71 (M): N 121.700 121.700 121.582 0.118 RESID 71 (M): HA 3.758 3.758 3.991 -0.233 RESID 71 (M): C 175.600 175.600 177.639 -2.039 RESID 71 (M): CA 56.370 56.370 59.200 -2.829 RESID 71 (M): CB 30.590 30.590 32.554 -1.964 RESID 71 (M): H 7.774 7.774 8.516 -0.742 RESID 72 (M): N 116.900 116.900 117.108 -0.208 RESID 72 (M): HA 3.993 3.993 3.952 0.041 RESID 72 (M): C 175.900 175.900 178.271 -2.371 RESID 72 (M): CA 53.200 53.200 57.408 -4.208 RESID 72 (M): CB 28.520 28.520 30.957 -2.437 RESID 72 (M): H 8.082 8.082 7.960 0.122 RESID 73 (A): N 122.300 122.300 122.061 0.239 RESID 73 (A): HA 4.074 4.074 3.890 0.184 RESID 73 (A): C 177.200 177.200 178.994 -1.794 RESID 73 (A): CA 51.970 51.970 54.878 -2.908 RESID 73 (A): CB 15.740 15.740 18.366 -2.627 RESID 73 (A): H 8.149 8.149 7.535 0.614 RESID 74 (R): N 116.600 116.600 116.951 -0.351 RESID 74 (R): C 175.200 175.200 178.573 -3.373 RESID 74 (R): CA 55.560 55.560 58.950 -3.390 RESID 74 (R): CB 27.650 27.650 30.291 -2.641 RESID 74 (R): H 7.564 7.564 7.481 0.083 RESID 75 (K): N 118.800 118.800 117.500 1.300 RESID 75 (K): HA 4.195 4.195 4.100 0.095 RESID 75 (K): C 175.100 175.100 177.550 -2.450 RESID 75 (K): CA 54.730 54.730 57.567 -2.837 RESID 75 (K): H 7.668 7.668 7.747 -0.079 RESID 76 (M): N 118.300 118.300 118.200 0.100 RESID 76 (M): HA 4.331 4.331 4.436 -0.105 RESID 76 (M): C 173.900 173.900 174.972 -1.072 RESID 76 (M): CA 54.010 54.010 54.281 -0.271 RESID 76 (M): H 7.861 7.861 7.922 -0.061 RESID 77 (K): N 120.200 120.200 120.520 -0.320 RESID 77 (K): HA 4.298 4.298 4.540 -0.242 RESID 77 (K): C 173.800 173.800 175.968 -2.168 RESID 77 (K): CA 54.070 54.070 54.642 -0.573 RESID 77 (K): CB 30.370 30.370 34.865 -4.495 RESID 77 (K): H 7.797 7.797 8.234 -0.437 RESID 78 (D): N 121.400 121.400 122.974 -1.574 RESID 78 (D): HA 4.673 4.673 4.520 0.153 RESID 78 (D): C 173.900 173.900 178.061 -4.161 RESID 78 (D): CA 51.900 51.900 54.823 -2.923 RESID 78 (D): CB 38.510 38.510 41.568 -3.058 RESID 78 (D): H 8.191 8.191 8.530 -0.339 RESID 79 (T): N 114.600 114.600 111.502 3.098 RESID 79 (T): HA 4.263 4.263 3.963 0.300 RESID 79 (T): C 171.900 171.900 175.746 -3.846 RESID 79 (T): CA 59.510 59.510 65.317 -5.807 RESID 79 (T): CB 67.090 67.090 68.870 -1.780 RESID 79 (T): H 8.063 8.063 8.426 -0.363 RESID 80 (D): N 123.100 123.100 120.819 2.281 RESID 80 (D): HA 4.712 4.712 4.509 0.203 RESID 80 (D): C 173.900 173.900 178.152 -4.252 RESID 80 (D): CA 51.900 51.900 56.077 -4.177 RESID 80 (D): CB 38.670 38.670 39.606 -0.936 RESID 80 (D): H 8.423 8.423 8.677 -0.254 RESID 81 (S): N 116.900 116.900 116.090 0.810 RESID 81 (S): HA 4.498 4.498 4.145 0.353 RESID 81 (S): C 172.700 172.700 176.064 -3.364 RESID 81 (S): CA 56.360 56.360 61.912 -5.552 RESID 81 (S): CB 61.310 61.310 63.074 -1.764 RESID 81 (S): H 8.357 8.357 7.974 0.383 RESID 82 (E): N 122.800 122.800 122.358 0.442 RESID 82 (E): HA 4.128 4.128 4.042 0.086 RESID 82 (E): C 175.300 175.300 178.803 -3.503 RESID 82 (E): CA 56.270 56.270 59.931 -3.660 RESID 82 (E): CB 26.750 26.750 29.511 -2.761 RESID 82 (E): H 8.532 8.532 7.937 0.595 RESID 83 (E): N 119.400 119.400 117.991 1.409 RESID 83 (E): HA 4.034 4.034 4.049 -0.015 RESID 83 (E): C 176.000 176.000 179.098 -3.098 RESID 83 (E): CA 57.070 57.070 58.971 -1.901 RESID 83 (E): H 8.365 8.365 7.762 0.603 RESID 84 (E): N 118.700 118.700 119.475 -0.775 RESID 84 (E): HA 4.147 4.147 4.130 0.017 RESID 84 (E): C 177.000 177.000 179.421 -2.421 RESID 84 (E): CA 56.670 56.670 58.709 -2.039 RESID 84 (E): CB 26.800 26.800 29.705 -2.905 RESID 84 (E): H 8.073 8.073 7.458 0.615 RESID 85 (I): N 122.200 122.200 119.748 2.452 RESID 85 (I): HA 3.994 3.994 3.773 0.221 RESID 85 (I): C 175.300 175.300 177.629 -2.329 RESID 85 (I): CA 62.130 62.130 64.139 -2.009 RESID 85 (I): CB 34.500 34.500 37.674 -3.174 RESID 85 (I): H 8.043 8.043 8.866 -0.823 RESID 86 (R): N 121.700 121.700 119.770 1.930 RESID 86 (R): C 176.700 176.700 178.856 -2.156 RESID 86 (R): CA 57.360 57.360 59.567 -2.207 RESID 86 (R): CB 27.050 27.050 29.620 -2.570 RESID 86 (R): H 8.415 8.415 7.740 0.675 RESID 87 (E): N 118.600 118.600 119.732 -1.132 RESID 87 (E): HA 4.109 4.109 4.106 0.003 RESID 87 (E): C 175.900 175.900 177.819 -1.919 RESID 87 (E): CA 56.430 56.430 58.907 -2.477 RESID 87 (E): CB 26.550 26.550 29.282 -2.732 RESID 87 (E): H 8.056 8.056 7.793 0.264 RESID 88 (A): N 122.000 122.000 120.565 1.435 RESID 88 (A): HA 4.218 4.218 4.247 -0.029 RESID 88 (A): C 176.600 176.600 178.838 -2.238 RESID 88 (A): CA 52.450 52.450 53.708 -1.258 RESID 88 (A): CB 15.300 15.300 18.149 -2.849 RESID 88 (A): H 7.934 7.934 7.452 0.482 RESID 89 (F): N 118.900 118.900 120.976 -2.076 RESID 89 (F): HA 3.151 3.151 3.984 -0.833 RESID 89 (F): C 173.800 173.800 176.853 -3.053 RESID 89 (F): CA 59.500 59.500 61.468 -1.968 RESID 89 (F): CB 36.370 36.370 38.712 -2.341 RESID 89 (F): H 8.537 8.537 7.817 0.720 RESID 90 (R): N 115.600 115.600 118.505 -2.905 RESID 90 (R): HA 3.864 3.864 3.554 0.310 RESID 90 (R): C 175.500 175.500 177.990 -2.490 RESID 90 (R): CA 56.110 56.110 59.146 -3.036 RESID 90 (R): CB 27.650 27.650 29.928 -2.278 RESID 90 (R): H 7.656 7.656 7.894 -0.238 RESID 91 (V): N 118.300 118.300 118.204 0.096 RESID 91 (V): HA 3.487 3.487 3.683 -0.196 RESID 91 (V): C 174.700 174.700 178.186 -3.486 RESID 91 (V): CA 63.010 63.010 65.637 -2.627 RESID 91 (V): H 7.496 7.496 7.631 -0.135 RESID 92 (F): N 116.300 116.300 119.159 -2.859 RESID 92 (F): C 174.300 174.300 175.947 -1.647 RESID 92 (F): CA 57.410 57.410 60.455 -3.045 RESID 92 (F): CB 37.620 37.620 39.668 -2.048 RESID 92 (F): H 7.460 7.460 8.442 -0.982 RESID 93 (D): N 116.900 116.900 116.620 0.280 RESID 93 (D): HA 4.504 4.504 4.626 -0.122 RESID 93 (D): C 174.900 174.900 175.443 -0.543 RESID 93 (D): CA 49.540 49.540 52.830 -3.290 RESID 93 (D): H 7.821 7.821 7.902 -0.081 RESID 94 (K): N 125.900 125.900 124.252 1.648 RESID 94 (K): HA 3.888 3.888 4.027 -0.139 RESID 94 (K): C 175.700 175.700 177.564 -1.864 RESID 94 (K): CA 56.410 56.410 58.499 -2.089 RESID 94 (K): CB 30.170 30.170 32.482 -2.312 RESID 94 (K): H 7.689 7.689 8.436 -0.747 RESID 95 (D): N 114.000 114.000 115.799 -1.799 RESID 95 (D): HA 4.554 4.554 4.343 0.211 RESID 95 (D): C 175.100 175.100 178.082 -2.982 RESID 95 (D): CA 50.320 50.320 55.295 -4.976 RESID 95 (D): CB 36.990 36.990 40.737 -3.747 RESID 95 (D): H 8.179 8.179 8.094 0.085 RESID 96 (G): N 109.300 109.300 110.092 -0.792 RESID 96 (G): C 172.500 172.500 175.386 -2.886 RESID 96 (G): CA 44.500 44.500 47.007 -2.507 RESID 96 (G): H 7.765 7.765 8.437 -0.672 RESID 97 (N): N 119.600 119.600 123.356 -3.756 RESID 97 (N): HA 4.644 4.644 4.570 0.074 RESID 97 (N): C 173.400 173.400 175.582 -2.182 RESID 97 (N): CA 50.070 50.070 53.677 -3.607 RESID 97 (N): CB 35.520 35.520 38.880 -3.360 RESID 97 (N): H 8.302 8.302 8.569 -0.267 RESID 98 (G): N 113.000 113.000 105.881 7.119 RESID 98 (G): C 169.800 169.800 172.234 -2.434 RESID 98 (G): CA 42.510 42.510 44.291 -1.782 RESID 98 (G): H 10.620 10.620 7.357 3.263 RESID 99 (Y): N 115.900 115.900 117.956 -2.056 RESID 99 (Y): HA 5.036 5.036 4.625 0.411 RESID 99 (Y): C 171.900 171.900 175.745 -3.845 RESID 99 (Y): CA 53.390 53.390 56.936 -3.546 RESID 99 (Y): CB 40.530 40.530 41.200 -0.670 RESID 99 (Y): H 7.597 7.597 7.919 -0.322 RESID 100 (I): N 127.400 127.400 123.785 3.615 RESID 100 (I): HA 4.779 4.779 4.264 0.515 RESID 100 (I): C 172.900 172.900 176.341 -3.441 RESID 100 (I): CA 57.660 57.660 61.154 -3.494 RESID 100 (I): CB 35.950 35.950 38.591 -2.641 RESID 100 (I): H 10.120 10.120 8.408 1.712 RESID 101 (S): N 123.800 123.800 123.583 0.217 RESID 101 (S): C 172.600 172.600 175.762 -3.162 RESID 101 (S): CA 53.180 53.180 57.347 -4.167 RESID 101 (S): CB 63.970 63.970 65.541 -1.571 RESID 101 (S): H 8.944 8.944 8.183 0.761 RESID 102 (A): N 122.900 122.900 124.228 -1.328 RESID 102 (A): HA 3.914 3.914 4.095 -0.181 RESID 102 (A): C 176.700 176.700 178.977 -2.277 RESID 102 (A): CA 53.300 53.300 55.274 -1.974 RESID 102 (A): CB 15.450 15.450 18.500 -3.050 RESID 102 (A): H 9.178 9.178 9.040 0.138 RESID 103 (A): N 118.400 118.400 121.741 -3.341 RESID 103 (A): C 178.700 178.700 179.788 -1.088 RESID 103 (A): CA 52.550 52.550 54.904 -2.353 RESID 103 (A): CB 15.880 15.880 18.297 -2.417 RESID 103 (A): H 8.205 8.205 7.858 0.347 RESID 104 (E): N 119.700 119.700 118.627 1.073 RESID 104 (E): C 176.600 176.600 179.015 -2.415 RESID 104 (E): CA 56.640 56.640 58.978 -2.338 RESID 104 (E): CB 26.640 26.640 29.681 -3.041 RESID 104 (E): H 7.835 7.835 7.635 0.200 RESID 105 (L): N 121.000 121.000 121.154 -0.154 RESID 105 (L): HA 4.099 4.099 4.066 0.033 RESID 105 (L): C 175.800 175.800 178.180 -2.380 RESID 105 (L): CA 55.660 55.660 57.742 -2.082 RESID 105 (L): CB 34.560 34.560 41.950 -7.390 RESID 105 (L): H 8.571 8.571 8.268 0.303 RESID 106 (R): N 117.500 117.500 118.602 -1.102 RESID 106 (R): C 176.000 176.000 177.739 -1.739 RESID 106 (R): CA 57.230 57.230 60.351 -3.121 RESID 106 (R): H 8.522 8.522 8.016 0.506 RESID 107 (H): N 119.000 119.000 116.639 2.361 RESID 107 (H): HA 4.286 4.286 4.330 -0.044 RESID 107 (H): C 174.900 174.900 177.359 -2.459 RESID 107 (H): CA 57.090 57.090 59.606 -2.516 RESID 107 (H): H 7.889 7.889 8.023 -0.134 RESID 108 (V): N 118.900 118.900 119.497 -0.597 RESID 108 (V): HA 3.485 3.485 3.592 -0.107 RESID 108 (V): C 175.400 175.400 178.003 -2.603 RESID 108 (V): CA 63.520 63.520 66.077 -2.557 RESID 108 (V): CB 29.200 29.200 31.504 -2.304 RESID 108 (V): H 7.958 7.958 7.476 0.482 RESID 109 (M): N 116.400 116.400 117.865 -1.465 RESID 109 (M): HA 4.331 4.331 4.127 0.204 RESID 109 (M): C 176.000 176.000 178.803 -2.803 RESID 109 (M): CA 54.910 54.910 57.700 -2.790 RESID 109 (M): CB 28.750 28.750 31.030 -2.280 RESID 109 (M): H 8.247 8.247 8.057 0.190 RESID 110 (T): N 114.900 114.900 114.769 0.131 RESID 110 (T): HA 4.152 4.152 4.168 -0.016 RESID 110 (T): C 175.000 175.000 175.665 -0.665 RESID 110 (T): CA 63.270 63.270 65.787 -2.517 RESID 110 (T): CB 66.230 66.230 68.573 -2.343 RESID 110 (T): H 8.125 8.125 7.732 0.393 RESID 111 (N): N 122.200 122.200 118.030 4.170 RESID 111 (N): HA 4.437 4.437 4.464 -0.027 RESID 111 (N): C 173.700 173.700 177.392 -3.692 RESID 111 (N): CA 53.070 53.070 55.360 -2.290 RESID 111 (N): CB 35.820 35.820 38.292 -2.473 RESID 111 (N): H 7.867 7.867 7.465 0.402 RESID 112 (L): N 119.100 119.100 119.089 0.011 RESID 112 (L): HA 4.333 4.333 4.084 0.249 RESID 112 (L): C 174.700 174.700 176.723 -2.023 RESID 112 (L): CA 52.760 52.760 56.544 -3.784 RESID 112 (L): CB 39.450 39.450 42.705 -3.255 RESID 112 (L): H 7.850 7.850 7.285 0.565 RESID 113 (G): N 106.800 106.800 103.646 3.154 RESID 113 (G): C 171.700 171.700 172.236 -0.536 RESID 113 (G): CA 42.790 42.790 45.209 -2.419 RESID 113 (G): H 7.830 7.830 7.473 0.357 RESID 114 (E): N 120.600 120.600 119.097 1.503 RESID 114 (E): HA 4.400 4.400 4.619 -0.219 RESID 114 (E): C 172.800 172.800 177.296 -4.496 RESID 114 (E): CA 52.670 52.670 56.270 -3.600 RESID 114 (E): CB 27.960 27.960 30.814 -2.854 RESID 114 (E): H 7.914 7.914 8.704 -0.790 RESID 115 (K): N 124.000 124.000 119.798 4.202 RESID 115 (K): HA 4.357 4.357 4.128 0.229 RESID 115 (K): C 173.000 173.000 176.530 -3.530 RESID 115 (K): CA 53.020 53.020 58.070 -5.050 RESID 115 (K): CB 29.410 29.410 32.590 -3.180 RESID 115 (K): H 8.505 8.505 8.380 0.125 RESID 116 (L): N 125.000 125.000 118.367 6.633 RESID 116 (L): HA 4.759 4.759 4.401 0.358 RESID 116 (L): C 175.300 175.300 177.039 -1.739 RESID 116 (L): CA 51.420 51.420 53.943 -2.523 RESID 116 (L): CB 42.110 42.110 42.893 -0.783 RESID 116 (L): H 8.076 8.076 7.730 0.346 RESID 117 (T): N 114.500 114.500 111.134 3.366 RESID 117 (T): HA 4.453 4.453 4.255 0.198 RESID 117 (T): C 172.800 172.800 174.210 -1.410 RESID 117 (T): CA 57.970 57.970 61.715 -3.745 RESID 117 (T): CB 68.610 68.610 69.980 -1.370 RESID 117 (T): H 9.116 9.116 8.170 0.946 RESID 118 (D): N 121.000 121.000 119.220 1.780 RESID 118 (D): HA 4.196 4.196 4.638 -0.442 RESID 118 (D): C 175.900 175.900 177.643 -1.743 RESID 118 (D): CA 55.360 55.360 56.179 -0.819 RESID 118 (D): CB 37.110 37.110 40.981 -3.871 RESID 118 (D): H 8.847 8.847 8.641 0.206 RESID 119 (E): N 119.100 119.100 119.367 -0.267 RESID 119 (E): HA 4.070 4.070 4.438 -0.368 RESID 119 (E): C 176.500 176.500 177.590 -1.090 RESID 119 (E): CA 57.280 57.280 58.785 -1.506 RESID 119 (E): CB 26.430 26.430 29.593 -3.163 RESID 119 (E): H 8.626 8.626 8.421 0.205 RESID 120 (E): N 120.500 120.500 118.339 2.161 RESID 120 (E): HA 3.990 3.990 4.057 -0.067 RESID 120 (E): C 177.400 177.400 178.693 -1.293 RESID 120 (E): CA 56.590 56.590 59.344 -2.754 RESID 120 (E): CB 27.790 27.790 28.167 -0.377 RESID 120 (E): H 7.724 7.724 8.840 -1.116 RESID 121 (V): N 121.100 121.100 114.749 6.351 RESID 121 (V): HA 3.587 3.587 3.801 -0.214 RESID 121 (V): C 174.600 174.600 177.740 -3.140 RESID 121 (V): CA 64.310 64.310 65.271 -0.961 RESID 121 (V): CB 28.380 28.380 31.408 -3.028 RESID 121 (V): H 8.062 8.062 7.917 0.145 RESID 122 (D): N 119.600 119.600 121.921 -2.321 RESID 122 (D): HA 4.309 4.309 4.345 -0.036 RESID 122 (D): C 176.500 176.500 178.838 -2.338 RESID 122 (D): CA 55.000 55.000 57.328 -2.328 RESID 122 (D): CB 37.900 37.900 40.086 -2.186 RESID 122 (D): H 8.007 8.007 7.748 0.259 RESID 123 (E): N 119.300 119.300 119.199 0.101 RESID 123 (E): HA 3.998 3.998 4.068 -0.070 RESID 123 (E): C 175.400 175.400 178.716 -3.316 RESID 123 (E): CA 56.660 56.660 58.594 -1.935 RESID 123 (E): CB 26.790 26.790 29.480 -2.690 RESID 123 (E): H 7.967 7.967 8.068 -0.101 RESID 124 (M): N 119.600 119.600 120.796 -1.196 RESID 124 (M): HA 4.033 4.033 4.542 -0.509 RESID 124 (M): C 176.500 176.500 178.599 -2.099 RESID 124 (M): CA 56.970 56.970 58.452 -1.482 RESID 124 (M): CB 30.470 30.470 32.315 -1.845 RESID 124 (M): H 7.789 7.789 7.835 -0.046 RESID 125 (I): N 118.500 118.500 116.267 2.233 RESID 125 (I): HA 3.499 3.499 3.775 -0.276 RESID 125 (I): C 174.600 174.600 177.416 -2.816 RESID 125 (I): CA 61.190 61.190 63.641 -2.451 RESID 125 (I): CB 33.510 33.510 37.521 -4.011 RESID 125 (I): H 7.940 7.940 7.713 0.227 RESID 126 (R): N 118.300 118.300 119.026 -0.726 RESID 126 (R): HA 4.008 4.008 4.201 -0.193 RESID 126 (R): C 176.800 176.800 178.447 -1.647 RESID 126 (R): CA 57.100 57.100 58.975 -1.875 RESID 126 (R): CB 27.570 27.570 30.611 -3.041 RESID 126 (R): H 8.168 8.168 7.934 0.234 RESID 127 (E): N 116.300 116.300 119.604 -3.304 RESID 127 (E): HA 3.983 3.983 4.183 -0.200 RESID 127 (E): C 174.700 174.700 177.580 -2.880 RESID 127 (E): CA 55.880 55.880 58.333 -2.453 RESID 127 (E): CB 26.940 26.940 29.591 -2.651 RESID 127 (E): H 7.918 7.918 8.415 -0.497 RESID 128 (A): N 119.100 119.100 121.045 -1.945 RESID 128 (A): HA 4.418 4.418 4.027 0.391 RESID 128 (A): CA 49.510 49.510 54.162 -4.652 RESID 128 (A): CB 18.740 18.740 18.793 -0.053 RESID 128 (A): H 7.354 7.354 7.545 -0.191 RESID 129 (D): N 117.400 117.400 118.003 -0.603 RESID 129 (D): HA 4.502 4.502 4.685 -0.183 RESID 129 (D): C 173.400 173.400 176.798 -3.398 RESID 129 (D): CA 51.410 51.410 53.125 -1.715 RESID 129 (D): CB 37.700 37.700 42.817 -5.117 RESID 129 (D): H 7.871 7.871 7.521 0.350 RESID 130 (I): N 128.000 128.000 117.587 10.413 RESID 130 (I): HA 3.917 3.917 4.248 -0.331 RESID 130 (I): C 175.300 175.300 176.021 -0.721 RESID 130 (I): CA 60.710 60.710 61.287 -0.577 RESID 130 (I): CB 35.810 35.810 37.795 -1.985 RESID 130 (I): H 8.384 8.384 8.304 0.080 RESID 131 (D): N 116.800 116.800 122.235 -5.435 RESID 131 (D): HA 4.550 4.550 4.491 0.059 RESID 131 (D): C 175.600 175.600 177.713 -2.113 RESID 131 (D): CA 51.220 51.220 56.386 -5.166 RESID 131 (D): CB 37.230 37.230 41.335 -4.105 RESID 131 (D): H 8.281 8.281 8.654 -0.373 RESID 132 (G): N 108.500 108.500 107.762 0.738 RESID 132 (G): C 172.600 172.600 174.682 -2.082 RESID 132 (G): CA 44.850 44.850 45.910 -1.060 RESID 132 (G): H 7.575 7.575 8.751 -1.176 RESID 133 (D): N 120.800 120.800 117.105 3.695 RESID 133 (D): HA 4.464 4.464 4.642 -0.178 RESID 133 (D): C 174.900 174.900 176.761 -1.861 RESID 133 (D): CA 50.990 50.990 53.224 -2.234 RESID 133 (D): CB 37.590 37.590 40.299 -2.709 RESID 133 (D): H 8.326 8.326 8.065 0.261 RESID 134 (G): N 112.900 112.900 108.727 4.173 RESID 134 (G): C 170.200 170.200 173.572 -3.372 RESID 134 (G): CA 43.050 43.050 45.419 -2.369 RESID 134 (G): H 10.310 10.310 8.124 2.186 RESID 135 (Q): N 115.400 115.400 120.668 -5.268 RESID 135 (Q): HA 4.860 4.860 4.600 0.260 RESID 135 (Q): C 172.100 172.100 173.691 -1.591 RESID 135 (Q): CA 50.530 50.530 54.652 -4.122 RESID 135 (Q): CB 30.020 30.020 31.959 -1.939 RESID 135 (Q): H 7.937 7.937 8.320 -0.383 RESID 136 (V): N 125.500 125.500 124.005 1.495 RESID 136 (V): HA 5.190 5.190 4.789 0.401 RESID 136 (V): C 173.200 173.200 174.758 -1.558 RESID 136 (V): CA 59.100 59.100 60.915 -1.815 RESID 136 (V): CB 30.920 30.920 34.013 -3.093 RESID 136 (V): H 9.112 9.112 8.607 0.505 RESID 137 (N): N 129.000 129.000 123.538 5.462 RESID 137 (N): HA 5.232 5.232 5.173 0.059 RESID 137 (N): C 172.200 172.200 174.918 -2.718 RESID 137 (N): CA 48.460 48.460 52.136 -3.676 RESID 137 (N): CB 35.690 35.690 41.959 -6.269 RESID 137 (N): H 9.509 9.509 8.697 0.812 RESID 138 (Y): N 118.400 118.400 122.801 -4.401 RESID 138 (Y): HA 3.424 3.424 3.769 -0.345 RESID 138 (Y): C 173.500 173.500 176.781 -3.281 RESID 138 (Y): CA 60.030 60.030 61.195 -1.165 RESID 138 (Y): H 8.420 8.420 9.045 -0.625 RESID 139 (E): N 118.400 118.400 117.519 0.881 RESID 139 (E): HA 3.641 3.641 3.559 0.082 RESID 139 (E): C 177.900 177.900 178.656 -0.756 RESID 139 (E): CA 57.740 57.740 59.609 -1.869 RESID 139 (E): CB 26.390 26.390 28.760 -2.370 RESID 139 (E): H 8.066 8.066 8.659 -0.593 RESID 140 (E): N 119.900 119.900 119.629 0.271 RESID 140 (E): C 176.700 176.700 178.633 -1.933 RESID 140 (E): CA 55.900 55.900 58.111 -2.211 RESID 140 (E): CB 27.200 27.200 29.747 -2.547 RESID 140 (E): H 8.728 8.728 8.391 0.337 RESID 141 (F): N 124.600 124.600 120.960 3.640 RESID 141 (F): HA 3.984 3.984 4.175 -0.191 RESID 141 (F): C 174.200 174.200 177.373 -3.173 RESID 141 (F): CA 58.960 58.960 61.338 -2.378 RESID 141 (F): CB 37.270 37.270 38.436 -1.166 RESID 141 (F): H 8.920 8.920 7.787 1.133 RESID 142 (V): N 119.300 119.300 117.218 2.082 RESID 142 (V): HA 3.121 3.121 3.655 -0.534 RESID 142 (V): C 176.900 176.900 177.520 -0.620 RESID 142 (V): CA 64.430 64.430 66.139 -1.709 RESID 142 (V): H 8.536 8.536 7.250 1.286 RESID 143 (Q): N 118.200 118.200 116.901 1.299 RESID 143 (Q): HA 3.851 3.851 4.037 -0.186 RESID 143 (Q): C 175.300 175.300 177.271 -1.971 RESID 143 (Q): CA 56.260 56.260 57.744 -1.484 RESID 143 (Q): H 7.404 7.404 7.582 -0.178 RESID 144 (M): N 119.400 119.400 117.896 1.504 RESID 144 (M): HA 4.107 4.107 4.149 -0.042 RESID 144 (M): C 175.400 175.400 176.715 -1.315 RESID 144 (M): CA 55.500 55.500 58.139 -2.639 RESID 144 (M): CB 30.460 30.460 33.515 -3.055 RESID 144 (M): H 7.878 7.878 7.956 -0.078 RESID 145 (M): N 115.000 115.000 117.097 -2.097 RESID 145 (M): HA 4.281 4.281 4.625 -0.344 RESID 145 (M): C 174.900 174.900 174.450 0.450 RESID 145 (M): CA 52.740 52.740 55.175 -2.435 RESID 145 (M): H 7.852 7.852 7.459 0.393 RESID 146 (T): N 111.100 111.100 117.215 -6.115 RESID 146 (T): HA 4.306 4.306 4.503 -0.197 RESID 146 (T): C 171.600 171.600 174.005 -2.405 RESID 146 (T): CA 59.830 59.830 61.704 -1.874 RESID 146 (T): CB 67.510 67.510 69.415 -1.905 RESID 146 (T): H 7.571 7.571 8.170 -0.599 RESID 147 (A): N 126.300 126.300 128.619 -2.319 RESID 147 (A): HA 4.300 4.300 4.102 0.198 RESID 147 (A): C 174.000 174.000 177.256 -3.256 RESID 147 (A): CA 50.190 50.190 54.302 -4.112 RESID 147 (A): CB 16.480 16.480 19.460 -2.980 RESID 147 (A): H 7.723 7.723 8.481 -0.758 N HA C CA CB H RESID 3 (Q): ----- 0.179 -2.488 -3.612 -2.391 -0.357 RESID 4 (L): 2.541 -0.024 -0.097 -2.563 -2.745 -0.273 RESID 5 (T): -2.392 0.185 -2.009 -2.256 -3.242 0.598 RESID 6 (E): -1.963 -0.038 -1.070 -1.788 -2.908 -0.018 RESID 7 (E): 0.674 0.080 -2.531 -2.223 -2.826 -0.044 RESID 8 (Q): 2.011 -0.283 -3.147 -2.634 -1.948 0.073 RESID 9 (I): -0.305 0.042 -2.885 -1.028 -2.749 0.973 RESID 10 (A): -1.473 ----- -0.908 -2.740 -2.658 -0.618 RESID 11 (E): 0.507 0.234 -1.313 -2.670 -2.904 -0.216 RESID 12 (F): 2.741 0.654 -1.932 -4.522 -3.461 0.387 RESID 13 (K): 3.414 -0.199 -3.016 -2.003 -2.939 1.360 RESID 14 (E): 1.301 -0.076 -2.104 -2.126 -2.777 -0.797 RESID 15 (A): 0.959 0.238 -2.607 -1.886 -2.422 -0.059 RESID 16 (F): 0.017 -1.173 -2.656 -2.249 -2.194 0.982 RESID 17 (S): -1.581 -0.497 -3.927 -2.136 -2.138 -0.172 RESID 18 (L): -2.779 -0.003 -2.628 -3.135 -2.678 0.253 RESID 19 (F): -0.610 ----- -4.072 -5.108 -0.083 -0.433 RESID 20 (D): -0.612 -0.116 -3.553 -4.703 -5.012 -0.066 RESID 21 (K): 5.032 0.031 -2.029 -3.266 -2.273 -0.260 RESID 22 (D): -2.785 0.193 -1.985 -5.428 -4.046 0.133 RESID 23 (G): 0.228 ----- -1.461 0.183 ----- -0.027 RESID 24 (D): -0.187 0.095 -2.022 -5.702 -5.813 -0.386 RESID 25 (G): 4.630 ----- -2.457 -2.100 ----- 2.686 RESID 26 (T): -7.531 0.828 -2.402 -4.947 -2.707 -0.445 RESID 27 (I): 2.330 0.346 -1.895 -2.184 -1.352 1.598 RESID 28 (T): 2.063 0.169 -2.411 -3.424 -1.519 0.470 RESID 29 (T): -1.356 0.124 -2.089 -2.164 -3.548 0.497 RESID 30 (K): -0.510 0.156 -1.659 -3.201 -2.092 -0.070 RESID 31 (E): 2.405 0.085 -2.501 -2.314 -2.440 0.182 RESID 32 (L): -0.565 -0.094 -2.022 -1.940 -1.882 1.298 RESID 33 (G): 1.362 ----- -3.873 -1.893 ----- 0.116 RESID 34 (T): -0.845 -0.054 -1.753 -2.257 -2.359 0.596 RESID 35 (V): 0.739 -0.165 -0.633 -1.765 -2.702 0.274 RESID 36 (M): 0.656 0.091 -1.758 -1.496 ----- 1.044 RESID 37 (R): -0.062 0.769 -0.670 -2.982 ----- 0.438 RESID 38 (S): 3.442 0.154 -3.865 -1.838 -2.676 -0.123 RESID 39 (L): 0.253 0.056 -1.785 -2.209 ----- 0.017 RESID 40 (G): -1.386 ----- -2.473 -2.608 ----- 0.057 RESID 41 (Q): -2.230 0.704 -2.531 -4.749 -0.286 -0.288 RESID 42 (N): -4.340 -0.099 ----- -1.681 ----- -0.046 RESID 43 (P): ----- 0.687 -3.244 -5.809 -2.407 ----- RESID 44 (T): -0.405 0.791 -4.069 -8.446 -0.019 0.860 RESID 45 (E): 0.761 -0.319 -2.004 -0.654 -3.200 0.391 RESID 46 (A): -3.635 0.082 -1.789 -3.069 -2.369 -0.165 RESID 47 (E): 0.905 -0.140 -1.742 -2.387 -2.561 -0.037 RESID 48 (L): 0.371 0.053 -2.867 -1.738 -1.882 0.723 RESID 49 (Q): -1.383 0.029 -1.916 -3.520 -2.354 -0.370 RESID 50 (D): 0.910 -0.051 -2.274 -1.647 -2.792 0.358 RESID 51 (M): -1.153 -0.063 -2.041 -2.397 -2.122 0.609 RESID 52 (I): -1.459 -0.020 -2.792 -3.588 1.623 -1.136 RESID 53 (N): -0.054 0.014 -2.701 -3.658 -2.736 0.670 RESID 54 (E): -3.675 0.039 -2.901 -3.055 -2.027 -0.150 RESID 55 (V): -8.439 0.561 -4.844 -7.132 ----- -0.564 RESID 56 (D): 7.243 0.117 ----- -3.972 -3.313 -0.910 RESID 57 (A): 10.997 -0.004 -1.887 -1.559 -1.276 0.614 RESID 58 (D): -4.684 0.210 -1.964 -5.553 -3.489 0.542 RESID 59 (G): 2.783 ----- -0.798 -0.602 ----- -0.231 RESID 60 (N): 3.486 -0.251 -0.095 -1.396 -1.462 0.140 RESID 61 (G): 5.966 ----- -2.668 -3.061 ----- 1.866 RESID 62 (T): 0.820 0.221 -2.545 -2.739 -3.017 0.400 RESID 63 (I): 0.291 0.839 -1.661 -2.914 -4.692 0.765 RESID 64 (D): 2.195 0.574 -3.325 -4.619 -2.090 0.447 RESID 65 (F): -1.745 ----- ----- -2.772 ----- -0.056 RESID 66 (P): ----- ----- -1.483 -2.475 -3.250 ----- RESID 67 (E): -0.131 ----- -2.800 -3.240 -2.503 -0.728 RESID 68 (F): 1.333 ----- -2.536 -3.013 -1.396 0.670 RESID 69 (L): 0.430 -0.469 -2.411 -2.786 -3.390 -0.167 RESID 70 (T): 0.440 0.377 -2.940 -2.863 -3.010 -0.126 RESID 71 (M): 0.118 -0.233 -2.039 -2.829 -1.964 -0.742 RESID 72 (M): -0.208 0.041 -2.371 -4.208 -2.437 0.122 RESID 73 (A): 0.239 0.184 -1.794 -2.908 -2.627 0.614 RESID 74 (R): -0.351 ----- -3.373 -3.390 -2.641 0.083 RESID 75 (K): 1.300 0.095 -2.450 -2.837 ----- -0.079 RESID 76 (M): 0.100 -0.105 -1.072 -0.271 ----- -0.061 RESID 77 (K): -0.320 -0.242 -2.168 -0.573 -4.495 -0.437 RESID 78 (D): -1.574 0.153 -4.161 -2.923 -3.058 -0.339 RESID 79 (T): 3.098 0.300 -3.846 -5.807 -1.780 -0.363 RESID 80 (D): 2.281 0.203 -4.252 -4.177 -0.936 -0.254 RESID 81 (S): 0.810 0.353 -3.364 -5.552 -1.764 0.383 RESID 82 (E): 0.442 0.086 -3.503 -3.660 -2.761 0.595 RESID 83 (E): 1.409 -0.015 -3.098 -1.901 ----- 0.603 RESID 84 (E): -0.775 0.017 -2.421 -2.039 -2.905 0.615 RESID 85 (I): 2.452 0.221 -2.329 -2.009 -3.174 -0.823 RESID 86 (R): 1.930 ----- -2.156 -2.207 -2.570 0.675 RESID 87 (E): -1.132 0.003 -1.919 -2.477 -2.732 0.264 RESID 88 (A): 1.435 -0.029 -2.238 -1.258 -2.849 0.482 RESID 89 (F): -2.076 -0.833 -3.053 -1.968 -2.341 0.720 RESID 90 (R): -2.905 0.310 -2.490 -3.036 -2.278 -0.238 RESID 91 (V): 0.096 -0.196 -3.486 -2.627 ----- -0.135 RESID 92 (F): -2.859 ----- -1.647 -3.045 -2.048 -0.982 RESID 93 (D): 0.280 -0.122 -0.543 -3.290 ----- -0.081 RESID 94 (K): 1.648 -0.139 -1.864 -2.089 -2.312 -0.747 RESID 95 (D): -1.799 0.211 -2.982 -4.976 -3.747 0.085 RESID 96 (G): -0.792 ----- -2.886 -2.507 ----- -0.672 RESID 97 (N): -3.756 0.074 -2.182 -3.607 -3.360 -0.267 RESID 98 (G): 7.119 ----- -2.434 -1.782 ----- 3.263 RESID 99 (Y): -2.056 0.411 -3.845 -3.546 -0.670 -0.322 RESID 100 (I): 3.615 0.515 -3.441 -3.494 -2.641 1.712 RESID 101 (S): 0.217 ----- -3.162 -4.167 -1.571 0.761 RESID 102 (A): -1.328 -0.181 -2.277 -1.974 -3.050 0.138 RESID 103 (A): -3.341 ----- -1.088 -2.353 -2.417 0.347 RESID 104 (E): 1.073 ----- -2.415 -2.338 -3.041 0.200 RESID 105 (L): -0.154 0.033 -2.380 -2.082 -7.390 0.303 RESID 106 (R): -1.102 ----- -1.739 -3.121 ----- 0.506 RESID 107 (H): 2.361 -0.044 -2.459 -2.516 ----- -0.134 RESID 108 (V): -0.597 -0.107 -2.603 -2.557 -2.304 0.482 RESID 109 (M): -1.465 0.204 -2.803 -2.790 -2.280 0.190 RESID 110 (T): 0.131 -0.016 -0.665 -2.517 -2.343 0.393 RESID 111 (N): 4.170 -0.027 -3.692 -2.290 -2.473 0.402 RESID 112 (L): 0.011 0.249 -2.023 -3.784 -3.255 0.565 RESID 113 (G): 3.154 ----- -0.536 -2.419 ----- 0.357 RESID 114 (E): 1.503 -0.219 -4.496 -3.600 -2.854 -0.790 RESID 115 (K): 4.202 0.229 -3.530 -5.050 -3.180 0.125 RESID 116 (L): 6.633 0.358 -1.739 -2.523 -0.783 0.346 RESID 117 (T): 3.366 0.198 -1.410 -3.745 -1.370 0.946 RESID 118 (D): 1.780 -0.442 -1.743 -0.819 -3.871 0.206 RESID 119 (E): -0.267 -0.368 -1.090 -1.506 -3.163 0.205 RESID 120 (E): 2.161 -0.067 -1.293 -2.754 -0.377 -1.116 RESID 121 (V): 6.351 -0.214 -3.140 -0.961 -3.028 0.145 RESID 122 (D): -2.321 -0.036 -2.338 -2.328 -2.186 0.259 RESID 123 (E): 0.101 -0.070 -3.316 -1.935 -2.690 -0.101 RESID 124 (M): -1.196 -0.509 -2.099 -1.482 -1.845 -0.046 RESID 125 (I): 2.233 -0.276 -2.816 -2.451 -4.011 0.227 RESID 126 (R): -0.726 -0.193 -1.647 -1.875 -3.041 0.234 RESID 127 (E): -3.304 -0.200 -2.880 -2.453 -2.651 -0.497 RESID 128 (A): -1.945 0.391 ----- -4.652 -0.053 -0.191 RESID 129 (D): -0.603 -0.183 -3.398 -1.715 -5.117 0.350 RESID 130 (I): 10.413 -0.331 -0.721 -0.577 -1.985 0.080 RESID 131 (D): -5.435 0.059 -2.113 -5.166 -4.105 -0.373 RESID 132 (G): 0.738 ----- -2.082 -1.060 ----- -1.176 RESID 133 (D): 3.695 -0.178 -1.861 -2.234 -2.709 0.261 RESID 134 (G): 4.173 ----- -3.372 -2.369 ----- 2.186 RESID 135 (Q): -5.268 0.260 -1.591 -4.122 -1.939 -0.383 RESID 136 (V): 1.495 0.401 -1.558 -1.815 -3.093 0.505 RESID 137 (N): 5.462 0.059 -2.718 -3.676 -6.269 0.812 RESID 138 (Y): -4.401 -0.345 -3.281 -1.165 ----- -0.625 RESID 139 (E): 0.881 0.082 -0.756 -1.869 -2.370 -0.593 RESID 140 (E): 0.271 ----- -1.933 -2.211 -2.547 0.337 RESID 141 (F): 3.640 -0.191 -3.173 -2.378 -1.166 1.133 RESID 142 (V): 2.082 -0.534 -0.620 -1.709 ----- 1.286 RESID 143 (Q): 1.299 -0.186 -1.971 -1.484 ----- -0.178 RESID 144 (M): 1.504 -0.042 -1.315 -2.639 -3.055 -0.078 RESID 145 (M): -2.097 -0.344 0.450 -2.435 ----- 0.393 RESID 146 (T): -6.115 -0.197 -2.405 -1.874 -1.905 -0.599 RESID 147 (A): -2.319 0.198 -3.256 -4.112 -2.980 -0.758 DATA CS_STAT_INFO N RMS: 2.976 ppm Count: 143 Average Difference: -0.365 +/- 2.963 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 142 Average Difference: -0.046 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 2.519 ppm Count: 142 Average Difference: 2.332 +/- 0.955 ppm DATA CS_STAT_INFO CA RMS: 3.085 ppm Count: 146 Average Difference: 2.785 +/- 1.330 ppm DATA CS_STAT_INFO CB RMS: 2.837 ppm Count: 118 Average Difference: 2.582 +/- 1.180 ppm DATA CS_STAT_INFO HN RMS: 0.696 ppm Count: 144 Average Difference: -0.170 +/- 0.678 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (D): N 118.400 118.400 120.694 -2.294 RESID 2 (D): HA 4.614 4.614 4.737 -0.123 RESID 2 (D): C 173.000 173.000 176.476 -3.476 RESID 2 (D): CA 52.020 52.020 53.942 -1.922 RESID 2 (D): CB 38.820 38.820 41.326 -2.506 RESID 2 (D): H 8.311 8.311 8.476 -0.165 RESID 3 (Q): HA 4.354 4.354 4.235 0.119 RESID 3 (Q): C 173.000 173.000 175.982 -2.982 RESID 3 (Q): CA 52.910 52.910 56.434 -3.524 RESID 3 (Q): CB 27.150 27.150 29.565 -2.415 RESID 3 (Q): H 8.321 8.321 8.615 -0.294 RESID 4 (L): N 123.200 123.200 121.493 1.707 RESID 4 (L): HA 4.650 4.650 4.866 -0.216 RESID 4 (L): C 175.100 175.100 175.959 -0.859 RESID 4 (L): CA 51.790 51.790 54.209 -2.419 RESID 4 (L): CB 40.860 40.860 43.443 -2.583 RESID 4 (L): H 8.268 8.268 7.640 0.628 RESID 5 (T): N 113.000 113.000 115.966 -2.966 RESID 5 (T): HA 4.754 4.754 4.663 0.091 RESID 5 (T): C 172.800 172.800 174.791 -1.991 RESID 5 (T): CA 57.880 57.880 59.904 -2.025 RESID 5 (T): CB 68.480 68.480 71.966 -3.486 RESID 5 (T): H 8.682 8.682 8.450 0.232 RESID 6 (E): N 120.500 120.500 122.529 -2.029 RESID 6 (E): HA 3.963 3.963 4.013 -0.050 RESID 6 (E): C 176.800 176.800 178.313 -1.513 RESID 6 (E): CA 57.430 57.430 59.782 -2.352 RESID 6 (E): CB 26.520 26.520 29.719 -3.199 RESID 6 (E): H 8.990 8.990 8.994 -0.004 RESID 7 (E): N 119.600 119.600 118.889 0.711 RESID 7 (E): HA 4.069 4.069 3.965 0.104 RESID 7 (E): C 176.500 176.500 179.059 -2.559 RESID 7 (E): CA 57.380 57.380 59.428 -2.048 RESID 7 (E): CB 26.430 26.430 29.274 -2.844 RESID 7 (E): H 8.668 8.668 8.585 0.083 RESID 8 (Q): N 120.100 120.100 117.990 2.110 RESID 8 (Q): HA 3.869 3.869 4.048 -0.179 RESID 8 (Q): C 175.700 175.700 178.789 -3.089 RESID 8 (Q): CA 55.950 55.950 58.825 -2.875 RESID 8 (Q): CB 26.810 26.810 28.680 -1.870 RESID 8 (Q): H 7.721 7.721 7.594 0.127 RESID 9 (I): N 119.600 119.600 119.043 0.557 RESID 9 (I): HA 3.712 3.712 3.949 -0.237 RESID 9 (I): C 175.100 175.100 177.838 -2.738 RESID 9 (I): CA 63.530 63.530 64.296 -0.766 RESID 9 (I): CB 35.080 35.080 37.766 -2.686 RESID 9 (I): H 8.373 8.373 7.293 1.080 RESID 10 (A): N 121.300 121.300 122.264 -0.964 RESID 10 (A): C 178.400 178.400 179.263 -0.863 RESID 10 (A): CA 52.790 52.790 55.234 -2.444 RESID 10 (A): CB 15.360 15.360 17.915 -2.555 RESID 10 (A): H 7.984 7.984 8.269 -0.285 RESID 11 (E): N 119.500 119.500 119.230 0.270 RESID 11 (E): HA 4.147 4.147 3.858 0.289 RESID 11 (E): C 177.900 177.900 179.055 -1.155 RESID 11 (E): CA 56.670 56.670 59.167 -2.497 RESID 11 (E): CB 26.500 26.500 29.166 -2.666 RESID 11 (E): H 7.779 7.779 7.749 0.030 RESID 12 (F): N 120.200 120.200 118.150 2.050 RESID 12 (F): HA 5.020 5.020 4.310 0.710 RESID 12 (F): C 176.100 176.100 177.905 -1.805 RESID 12 (F): CA 56.610 56.610 61.096 -4.486 RESID 12 (F): CB 35.280 35.280 38.811 -3.531 RESID 12 (F): H 8.562 8.562 7.703 0.859 RESID 13 (K): N 123.500 123.500 120.062 3.438 RESID 13 (K): HA 3.989 3.989 4.071 -0.082 RESID 13 (K): C 176.700 176.700 179.118 -2.418 RESID 13 (K): CA 57.520 57.520 59.775 -2.255 RESID 13 (K): CB 29.310 29.310 32.399 -3.089 RESID 13 (K): H 9.161 9.161 7.538 1.623 RESID 14 (E): N 120.400 120.400 118.334 2.066 RESID 14 (E): HA 4.125 4.125 4.160 -0.035 RESID 14 (E): C 176.800 176.800 179.018 -2.218 RESID 14 (E): CA 56.730 56.730 58.812 -2.082 RESID 14 (E): CB 26.600 26.600 29.413 -2.813 RESID 14 (E): H 7.786 7.786 8.406 -0.620 RESID 15 (A): N 122.600 122.600 121.799 0.801 RESID 15 (A): HA 4.283 4.283 3.945 0.338 RESID 15 (A): C 176.400 176.400 179.195 -2.795 RESID 15 (A): CA 52.590 52.590 54.828 -2.238 RESID 15 (A): CB 15.540 15.540 18.095 -2.554 RESID 15 (A): H 7.981 7.981 8.021 -0.040 RESID 16 (F): N 119.400 119.400 118.093 1.307 RESID 16 (F): HA 3.206 3.206 4.496 -1.290 RESID 16 (F): C 174.600 174.600 177.361 -2.761 RESID 16 (F): CA 59.360 59.360 61.878 -2.518 RESID 16 (F): CB 37.040 37.040 39.332 -2.292 RESID 16 (F): H 8.796 8.796 7.703 1.093 RESID 17 (S): N 112.600 112.600 114.538 -1.938 RESID 17 (S): HA 4.028 4.028 4.369 -0.341 RESID 17 (S): C 172.400 172.400 175.909 -3.509 RESID 17 (S): CA 58.820 58.820 61.293 -2.473 RESID 17 (S): CB 60.680 60.680 63.351 -2.671 RESID 17 (S): H 7.898 7.898 7.922 -0.024 RESID 18 (L): N 121.000 121.000 123.827 -2.827 RESID 18 (L): HA 3.995 3.995 3.915 0.080 RESID 18 (L): C 175.300 175.300 177.651 -2.351 RESID 18 (L): CA 54.490 54.490 57.752 -3.262 RESID 18 (L): CB 38.870 38.870 41.406 -2.535 RESID 18 (L): H 7.426 7.426 7.353 0.073 RESID 19 (F): N 115.200 115.200 115.562 -0.362 RESID 19 (F): C 174.100 174.100 178.143 -4.043 RESID 19 (F): CA 56.640 56.640 61.540 -4.900 RESID 19 (F): CB 38.250 38.250 38.297 -0.047 RESID 19 (F): H 7.309 7.309 7.444 -0.135 RESID 20 (D): N 117.700 117.700 118.633 -0.933 RESID 20 (D): HA 4.540 4.540 4.551 -0.011 RESID 20 (D): C 174.500 174.500 178.204 -3.704 RESID 20 (D): CA 49.720 49.720 54.686 -4.966 RESID 20 (D): CB 36.200 36.200 40.882 -4.682 RESID 20 (D): H 7.814 7.814 7.780 0.034 RESID 21 (K): N 124.400 124.400 119.211 5.189 RESID 21 (K): HA 3.954 3.954 3.917 0.037 RESID 21 (K): C 175.500 175.500 177.668 -2.168 RESID 21 (K): CA 55.890 55.890 59.033 -3.143 RESID 21 (K): CB 30.060 30.060 32.270 -2.209 RESID 21 (K): H 7.652 7.652 7.765 -0.113 RESID 22 (D): N 113.900 113.900 117.034 -3.134 RESID 22 (D): HA 4.585 4.585 4.386 0.199 RESID 22 (D): C 175.000 175.000 177.089 -2.089 RESID 22 (D): CA 50.130 50.130 55.713 -5.583 RESID 22 (D): CB 36.910 36.910 40.962 -4.052 RESID 22 (D): H 8.056 8.056 7.730 0.326 RESID 23 (G): N 109.200 109.200 108.920 0.280 RESID 23 (G): C 172.300 172.300 173.722 -1.422 RESID 23 (G): CA 44.590 44.590 44.496 0.094 RESID 23 (G): H 7.660 7.660 7.661 -0.001 RESID 24 (D): N 118.600 118.600 118.036 0.564 RESID 24 (D): HA 4.617 4.617 4.551 0.066 RESID 24 (D): C 174.200 174.200 175.733 -1.533 RESID 24 (D): CA 49.970 49.970 55.312 -5.342 RESID 24 (D): CB 35.090 35.090 41.008 -5.918 RESID 24 (D): H 8.052 8.052 8.416 -0.364 RESID 25 (G): N 113.400 113.400 107.677 5.723 RESID 25 (G): C 170.600 170.600 173.126 -2.526 RESID 25 (G): CA 43.160 43.160 44.908 -1.748 RESID 25 (G): H 10.570 10.570 7.941 2.629 RESID 26 (T): N 109.100 109.100 117.453 -8.353 RESID 26 (T): HA 5.271 5.271 4.421 0.850 RESID 26 (T): C 170.200 170.200 172.674 -2.474 RESID 26 (T): CA 57.170 57.170 62.071 -4.901 RESID 26 (T): CB 69.920 69.920 72.438 -2.518 RESID 26 (T): H 7.661 7.661 8.124 -0.463 RESID 27 (I): N 127.100 127.100 127.060 0.040 RESID 27 (I): HA 4.971 4.971 4.620 0.351 RESID 27 (I): C 173.400 173.400 174.852 -1.452 RESID 27 (I): CA 57.820 57.820 59.982 -2.162 RESID 27 (I): CB 36.720 36.720 39.233 -2.513 RESID 27 (I): H 9.766 9.766 8.163 1.603 RESID 28 (T): N 116.500 116.500 117.523 -1.023 RESID 28 (T): HA 4.802 4.802 4.990 -0.188 RESID 28 (T): C 173.900 173.900 176.043 -2.143 RESID 28 (T): CA 56.980 56.980 59.463 -2.483 RESID 28 (T): CB 69.730 69.730 72.063 -2.333 RESID 28 (T): H 8.458 8.458 8.373 0.085 RESID 29 (T): N 112.900 112.900 112.919 -0.019 RESID 29 (T): HA 4.169 4.169 4.018 0.151 RESID 29 (T): C 174.500 174.500 176.430 -1.930 RESID 29 (T): CA 63.940 63.940 66.236 -2.296 RESID 29 (T): CB 65.170 65.170 68.562 -3.392 RESID 29 (T): H 9.066 9.066 8.733 0.333 RESID 30 (K): N 120.800 120.800 121.922 -1.122 RESID 30 (K): HA 4.111 4.111 3.991 0.120 RESID 30 (K): C 177.200 177.200 179.024 -1.824 RESID 30 (K): CA 56.530 56.530 59.410 -2.880 RESID 30 (K): CB 29.960 29.960 32.210 -2.250 RESID 30 (K): H 7.664 7.664 7.698 -0.034 RESID 31 (E): N 121.400 121.400 119.187 2.213 RESID 31 (E): HA 4.065 4.065 4.009 0.056 RESID 31 (E): C 176.500 176.500 179.192 -2.692 RESID 31 (E): CA 56.580 56.580 59.070 -2.490 RESID 31 (E): CB 27.160 27.160 29.751 -2.591 RESID 31 (E): H 7.635 7.635 7.466 0.169 RESID 32 (L): N 120.600 120.600 121.024 -0.424 RESID 32 (L): HA 4.082 4.082 4.333 -0.251 RESID 32 (L): C 176.300 176.300 178.937 -2.637 RESID 32 (L): CA 55.410 55.410 57.426 -2.016 RESID 32 (L): CB 39.970 39.970 41.866 -1.896 RESID 32 (L): H 8.699 8.699 7.705 0.994 RESID 33 (G): N 105.600 105.600 104.687 0.913 RESID 33 (G): C 172.500 172.500 176.056 -3.556 RESID 33 (G): CA 45.720 45.720 47.495 -1.775 RESID 33 (G): H 8.616 8.616 8.811 -0.195 RESID 34 (T): N 118.000 118.000 119.210 -1.210 RESID 34 (T): HA 3.913 3.913 3.981 -0.068 RESID 34 (T): C 174.500 174.500 176.372 -1.872 RESID 34 (T): CA 64.250 64.250 66.605 -2.355 RESID 34 (T): CB 66.100 66.100 68.590 -2.490 RESID 34 (T): H 7.867 7.867 7.325 0.542 RESID 35 (V): N 122.100 122.100 121.332 0.768 RESID 35 (V): HA 3.458 3.458 3.635 -0.177 RESID 35 (V): C 176.500 176.500 177.318 -0.818 RESID 35 (V): CA 63.630 63.630 65.966 -2.336 RESID 35 (V): CB 28.120 28.120 31.223 -3.103 RESID 35 (V): H 7.613 7.613 7.731 -0.118 RESID 36 (M): N 118.400 118.400 117.575 0.825 RESID 36 (M): HA 4.095 4.095 4.040 0.055 RESID 36 (M): C 176.500 176.500 177.799 -1.299 RESID 36 (M): CA 56.420 56.420 57.600 -1.180 RESID 36 (M): H 8.440 8.440 7.502 0.938 RESID 37 (R): N 119.000 119.000 118.153 0.847 RESID 37 (R): HA 4.801 4.801 4.037 0.764 RESID 37 (R): C 178.500 178.500 179.359 -0.859 RESID 37 (R): CA 56.420 56.420 59.324 -2.904 RESID 37 (R): H 8.474 8.474 8.067 0.407 RESID 38 (S): N 118.800 118.800 115.120 3.680 RESID 38 (S): HA 4.380 4.380 4.265 0.115 RESID 38 (S): C 172.200 172.200 175.631 -3.431 RESID 38 (S): CA 58.930 58.930 61.547 -2.617 RESID 38 (S): CB 60.200 60.200 62.791 -2.591 RESID 38 (S): H 7.899 7.899 8.009 -0.110 RESID 39 (L): N 120.600 120.600 118.233 2.367 RESID 39 (L): HA 4.495 4.495 4.622 -0.127 RESID 39 (L): C 174.800 174.800 177.586 -2.786 RESID 39 (L): CA 51.930 51.930 53.974 -2.044 RESID 39 (L): H 7.364 7.364 7.373 -0.009 RESID 40 (G): N 106.800 106.800 109.418 -2.618 RESID 40 (G): C 171.700 171.700 174.368 -2.668 RESID 40 (G): CA 42.970 42.970 46.631 -3.661 RESID 40 (G): H 7.862 7.862 8.007 -0.145 RESID 41 (Q): N 118.400 118.400 122.520 -4.120 RESID 41 (Q): HA 4.480 4.480 4.427 0.053 RESID 41 (Q): C 171.400 171.400 173.443 -2.043 RESID 41 (Q): CA 51.890 51.890 55.294 -3.404 RESID 41 (Q): CB 28.080 28.080 31.260 -3.180 RESID 41 (Q): H 7.788 7.788 8.571 -0.783 RESID 42 (N): N 116.300 116.300 123.081 -6.781 RESID 42 (N): HA 5.193 5.193 5.385 -0.192 RESID 42 (N): CA 48.620 48.620 49.588 -0.968 RESID 42 (N): H 8.665 8.665 8.179 0.486 RESID 43 (P): HA 4.735 4.735 4.085 0.650 RESID 43 (P): C 175.100 175.100 178.158 -3.058 RESID 43 (P): CA 59.780 59.780 65.556 -5.776 RESID 43 (P): CB 29.390 29.390 31.652 -2.262 RESID 44 (T): N 112.900 112.900 113.085 -0.185 RESID 44 (T): HA 4.707 4.707 3.958 0.749 RESID 44 (T): C 172.600 172.600 176.832 -4.232 RESID 44 (T): CA 57.830 57.830 66.650 -8.820 RESID 44 (T): CB 68.490 68.490 68.338 0.152 RESID 44 (T): H 8.702 8.702 7.888 0.814 RESID 45 (E): N 120.800 120.800 120.271 0.529 RESID 45 (E): HA 3.975 3.975 4.295 -0.320 RESID 45 (E): C 176.300 176.300 178.451 -2.151 RESID 45 (E): CA 57.460 57.460 58.384 -0.924 RESID 45 (E): CB 26.420 26.420 29.531 -3.111 RESID 45 (E): H 8.789 8.789 8.480 0.309 RESID 46 (A): N 120.700 120.700 123.786 -3.086 RESID 46 (A): HA 4.089 4.089 4.051 0.038 RESID 46 (A): C 177.700 177.700 179.740 -2.040 RESID 46 (A): CA 52.410 52.410 55.337 -2.927 RESID 46 (A): CB 15.650 15.650 17.920 -2.270 RESID 46 (A): H 8.241 8.241 8.272 -0.031 RESID 47 (E): N 118.900 118.900 118.083 0.817 RESID 47 (E): HA 4.002 4.002 4.145 -0.143 RESID 47 (E): C 177.500 177.500 179.254 -1.754 RESID 47 (E): CA 56.410 56.410 58.827 -2.417 RESID 47 (E): CB 27.060 27.060 29.672 -2.612 RESID 47 (E): H 7.682 7.682 7.882 -0.200 RESID 48 (L): N 120.600 120.600 120.308 0.292 RESID 48 (L): HA 4.061 4.061 4.010 0.051 RESID 48 (L): C 175.900 175.900 178.794 -2.894 RESID 48 (L): CA 55.270 55.270 57.072 -1.802 RESID 48 (L): CB 39.740 39.740 41.691 -1.951 RESID 48 (L): H 8.169 8.169 7.479 0.690 RESID 49 (Q): N 118.200 118.200 119.539 -1.339 RESID 49 (Q): HA 3.827 3.827 3.831 -0.004 RESID 49 (Q): C 175.900 175.900 177.558 -1.658 RESID 49 (Q): CA 55.970 55.970 59.232 -3.262 RESID 49 (Q): CB 25.520 25.520 27.758 -2.238 RESID 49 (Q): H 8.179 8.179 8.691 -0.512 RESID 50 (D): N 119.900 119.900 118.938 0.962 RESID 50 (D): HA 4.383 4.383 4.422 -0.039 RESID 50 (D): C 175.900 175.900 178.256 -2.356 RESID 50 (D): CA 54.950 54.950 56.665 -1.715 RESID 50 (D): CB 37.790 37.790 40.547 -2.757 RESID 50 (D): H 8.037 8.037 7.746 0.291 RESID 51 (M): N 119.300 119.300 120.586 -1.286 RESID 51 (M): HA 4.028 4.028 4.120 -0.092 RESID 51 (M): C 176.200 176.200 178.348 -2.148 RESID 51 (M): CA 56.710 56.710 59.093 -2.383 RESID 51 (M): CB 30.570 30.570 32.758 -2.188 RESID 51 (M): H 7.855 7.855 7.257 0.598 RESID 52 (I): N 118.200 118.200 119.665 -1.465 RESID 52 (I): HA 3.489 3.489 3.489 -0.000 RESID 52 (I): C 175.100 175.100 177.967 -2.867 RESID 52 (I): CA 62.220 62.220 65.693 -3.473 RESID 52 (I): CB 39.330 39.330 37.595 1.735 RESID 52 (I): H 7.701 7.701 8.853 -1.152 RESID 53 (N): N 117.700 117.700 117.537 0.163 RESID 53 (N): HA 4.361 4.361 4.403 -0.042 RESID 53 (N): C 174.800 174.800 177.703 -2.903 RESID 53 (N): CA 53.290 53.290 55.950 -2.660 RESID 53 (N): CB 35.440 35.440 37.798 -2.358 RESID 53 (N): H 8.529 8.529 7.927 0.602 RESID 54 (E): N 116.400 116.400 120.615 -4.215 RESID 54 (E): HA 4.021 4.021 4.058 -0.037 RESID 54 (E): C 175.000 175.000 179.008 -4.008 RESID 54 (E): CA 56.240 56.240 59.416 -3.176 RESID 54 (E): CB 27.830 27.830 29.738 -1.908 RESID 54 (E): H 7.573 7.573 7.980 -0.407 RESID 55 (V): N 108.400 108.400 118.684 -10.284 RESID 55 (V): HA 4.446 4.446 3.866 0.580 RESID 55 (V): C 173.100 173.100 177.602 -4.502 RESID 55 (V): CA 58.090 58.090 65.174 -7.084 RESID 55 (V): H 7.204 7.204 7.737 -0.533 RESID 56 (D): N 126.900 126.900 119.423 7.477 RESID 56 (D): HA 4.638 4.638 4.525 0.113 RESID 56 (D): CA 51.050 51.050 54.962 -3.912 RESID 56 (D): CB 37.480 37.480 40.931 -3.450 RESID 56 (D): H 7.649 7.649 8.199 -0.550 RESID 57 (A): N 131.900 131.900 121.144 10.756 RESID 57 (A): HA 4.182 4.182 4.187 -0.005 RESID 57 (A): C 176.000 176.000 177.720 -1.720 RESID 57 (A): CA 51.690 51.690 53.232 -1.542 RESID 57 (A): CB 16.900 16.900 18.107 -1.207 RESID 57 (A): H 8.458 8.458 7.914 0.544 RESID 58 (D): N 113.800 113.800 118.551 -4.751 RESID 58 (D): HA 4.611 4.611 4.418 0.193 RESID 58 (D): C 175.200 175.200 177.097 -1.897 RESID 58 (D): CA 50.040 50.040 55.470 -5.430 RESID 58 (D): CB 37.200 37.200 40.688 -3.488 RESID 58 (D): H 8.125 8.125 7.657 0.468 RESID 59 (G): N 108.400 108.400 105.968 2.432 RESID 59 (G): C 172.500 172.500 173.381 -0.881 RESID 59 (G): CA 44.660 44.660 45.205 -0.545 RESID 59 (G): H 7.550 7.550 7.792 -0.242 RESID 60 (N): N 120.600 120.600 116.738 3.862 RESID 60 (N): HA 4.487 4.487 4.707 -0.220 RESID 60 (N): C 174.800 174.800 174.772 0.028 RESID 60 (N): CA 51.180 51.180 52.704 -1.524 RESID 60 (N): CB 37.840 37.840 39.139 -1.299 RESID 60 (N): H 8.356 8.356 8.180 0.176 RESID 61 (G): N 113.300 113.300 106.378 6.922 RESID 61 (G): C 171.100 171.100 173.805 -2.705 RESID 61 (G): CA 42.830 42.830 45.750 -2.920 RESID 61 (G): H 10.610 10.610 8.725 1.885 RESID 62 (T): N 112.900 112.900 112.066 0.834 RESID 62 (T): HA 4.756 4.756 4.994 -0.238 RESID 62 (T): C 170.500 170.500 173.311 -2.811 RESID 62 (T): CA 57.050 57.050 59.751 -2.701 RESID 62 (T): CB 69.100 69.100 72.163 -3.063 RESID 62 (T): H 8.111 8.111 7.745 0.366 RESID 63 (I): N 123.900 123.900 123.540 0.360 RESID 63 (I): HA 5.152 5.152 4.328 0.824 RESID 63 (I): C 172.900 172.900 174.389 -1.489 RESID 63 (I): CA 57.360 57.360 60.315 -2.955 RESID 63 (I): CB 36.860 36.860 41.612 -4.752 RESID 63 (I): H 8.905 8.905 8.974 -0.069 RESID 64 (D): N 128.200 128.200 126.309 1.891 RESID 64 (D): HA 5.342 5.342 4.687 0.655 RESID 64 (D): C 173.700 173.700 176.963 -3.263 RESID 64 (D): CA 49.470 49.470 54.759 -5.289 RESID 64 (D): CB 39.650 39.650 41.684 -2.034 RESID 64 (D): H 8.778 8.778 8.643 0.135 RESID 65 (F): N 118.700 118.700 120.490 -1.790 RESID 65 (F): CA 61.020 61.020 63.226 -2.206 RESID 65 (F): H 8.903 8.903 8.997 -0.094 RESID 66 (P): C 177.400 177.400 178.884 -1.484 RESID 66 (P): CA 63.960 63.960 66.161 -2.201 RESID 66 (P): CB 28.060 28.060 31.411 -3.351 RESID 67 (E): N 117.600 117.600 116.876 0.724 RESID 67 (E): C 176.100 176.100 178.611 -2.511 RESID 67 (E): CA 56.070 56.070 58.315 -2.245 RESID 67 (E): CB 26.750 26.750 29.318 -2.568 RESID 67 (E): H 7.894 7.894 8.689 -0.795 RESID 68 (F): N 123.500 123.500 123.017 0.483 RESID 68 (F): C 174.400 174.400 176.591 -2.191 RESID 68 (F): CA 58.610 58.610 61.706 -3.095 RESID 68 (F): CB 37.520 37.520 38.928 -1.408 RESID 68 (F): H 8.826 8.826 8.043 0.783 RESID 69 (L): N 119.000 119.000 118.113 0.887 RESID 69 (L): HA 3.334 3.334 3.786 -0.452 RESID 69 (L): C 176.600 176.600 179.084 -2.484 RESID 69 (L): CA 55.350 55.350 58.207 -2.857 RESID 69 (L): CB 38.180 38.180 41.540 -3.360 RESID 69 (L): H 8.321 8.321 8.185 0.136 RESID 70 (T): N 115.500 115.500 115.344 0.156 RESID 70 (T): HA 4.317 4.317 3.911 0.406 RESID 70 (T): C 173.400 173.400 176.263 -2.863 RESID 70 (T): CA 63.720 63.720 66.767 -3.047 RESID 70 (T): CB 65.630 65.630 68.521 -2.891 RESID 70 (T): H 7.476 7.476 7.593 -0.117 RESID 71 (M): N 121.700 121.700 121.518 0.182 RESID 71 (M): HA 3.758 3.758 3.990 -0.232 RESID 71 (M): C 175.600 175.600 177.765 -2.165 RESID 71 (M): CA 56.370 56.370 59.343 -2.973 RESID 71 (M): CB 30.590 30.590 32.593 -2.003 RESID 71 (M): H 7.774 7.774 8.355 -0.581 RESID 72 (M): N 116.900 116.900 117.105 -0.205 RESID 72 (M): HA 3.993 3.993 3.998 -0.005 RESID 72 (M): C 175.900 175.900 178.433 -2.533 RESID 72 (M): CA 53.200 53.200 57.139 -3.939 RESID 72 (M): CB 28.520 28.520 30.775 -2.255 RESID 72 (M): H 8.082 8.082 8.128 -0.046 RESID 73 (A): N 122.300 122.300 123.270 -0.970 RESID 73 (A): HA 4.074 4.074 3.949 0.125 RESID 73 (A): C 177.200 177.200 179.309 -2.109 RESID 73 (A): CA 51.970 51.970 55.092 -3.122 RESID 73 (A): CB 15.740 15.740 18.385 -2.645 RESID 73 (A): H 8.149 8.149 8.227 -0.078 RESID 74 (R): N 116.600 116.600 117.084 -0.484 RESID 74 (R): C 175.200 175.200 178.661 -3.461 RESID 74 (R): CA 55.560 55.560 58.782 -3.222 RESID 74 (R): CB 27.650 27.650 30.243 -2.593 RESID 74 (R): H 7.564 7.564 7.822 -0.258 RESID 75 (K): N 118.800 118.800 117.259 1.541 RESID 75 (K): HA 4.195 4.195 4.148 0.047 RESID 75 (K): C 175.100 175.100 177.561 -2.461 RESID 75 (K): CA 54.730 54.730 57.660 -2.930 RESID 75 (K): H 7.668 7.668 8.063 -0.395 RESID 76 (M): N 118.300 118.300 118.249 0.051 RESID 76 (M): HA 4.331 4.331 4.577 -0.246 RESID 76 (M): C 173.900 173.900 174.750 -0.850 RESID 76 (M): CA 54.010 54.010 52.817 1.193 RESID 76 (M): H 7.861 7.861 8.220 -0.359 RESID 77 (K): N 120.200 120.200 124.053 -3.853 RESID 77 (K): HA 4.298 4.298 4.316 -0.018 RESID 77 (K): C 173.800 173.800 176.938 -3.138 RESID 77 (K): CA 54.070 54.070 56.121 -2.051 RESID 77 (K): CB 30.370 30.370 33.634 -3.264 RESID 77 (K): H 7.797 7.797 8.430 -0.633 RESID 78 (D): N 121.400 121.400 124.347 -2.947 RESID 78 (D): HA 4.673 4.673 4.391 0.282 RESID 78 (D): C 173.900 173.900 177.578 -3.678 RESID 78 (D): CA 51.900 51.900 55.170 -3.270 RESID 78 (D): CB 38.510 38.510 41.464 -2.954 RESID 78 (D): H 8.191 8.191 8.614 -0.423 RESID 79 (T): N 114.600 114.600 109.727 4.873 RESID 79 (T): HA 4.263 4.263 4.088 0.175 RESID 79 (T): C 171.900 171.900 175.445 -3.545 RESID 79 (T): CA 59.510 59.510 65.030 -5.520 RESID 79 (T): CB 67.090 67.090 68.704 -1.614 RESID 79 (T): H 8.063 8.063 8.379 -0.316 RESID 80 (D): N 123.100 123.100 122.389 0.711 RESID 80 (D): HA 4.712 4.712 4.551 0.162 RESID 80 (D): C 173.900 173.900 178.193 -4.293 RESID 80 (D): CA 51.900 51.900 56.508 -4.608 RESID 80 (D): CB 38.670 38.670 39.527 -0.857 RESID 80 (D): H 8.423 8.423 8.653 -0.230 RESID 81 (S): N 116.900 116.900 115.829 1.071 RESID 81 (S): HA 4.498 4.498 4.183 0.315 RESID 81 (S): C 172.700 172.700 175.770 -3.070 RESID 81 (S): CA 56.360 56.360 60.868 -4.508 RESID 81 (S): CB 61.310 61.310 62.727 -1.417 RESID 81 (S): H 8.357 8.357 7.706 0.651 RESID 82 (E): N 122.800 122.800 122.753 0.047 RESID 82 (E): HA 4.128 4.128 3.811 0.317 RESID 82 (E): C 175.300 175.300 178.603 -3.303 RESID 82 (E): CA 56.270 56.270 59.709 -3.439 RESID 82 (E): CB 26.750 26.750 29.471 -2.721 RESID 82 (E): H 8.532 8.532 7.813 0.719 RESID 83 (E): N 119.400 119.400 117.231 2.169 RESID 83 (E): HA 4.034 4.034 4.137 -0.103 RESID 83 (E): C 176.000 176.000 178.999 -2.999 RESID 83 (E): CA 57.070 57.070 58.889 -1.819 RESID 83 (E): H 8.365 8.365 7.698 0.667 RESID 84 (E): N 118.700 118.700 119.516 -0.816 RESID 84 (E): HA 4.147 4.147 4.124 0.023 RESID 84 (E): C 177.000 177.000 179.357 -2.357 RESID 84 (E): CA 56.670 56.670 58.644 -1.974 RESID 84 (E): CB 26.800 26.800 29.594 -2.794 RESID 84 (E): H 8.073 8.073 7.482 0.591 RESID 85 (I): N 122.200 122.200 119.532 2.668 RESID 85 (I): HA 3.994 3.994 3.630 0.364 RESID 85 (I): C 175.300 175.300 177.637 -2.337 RESID 85 (I): CA 62.130 62.130 63.910 -1.780 RESID 85 (I): CB 34.500 34.500 37.323 -2.823 RESID 85 (I): H 8.043 8.043 8.763 -0.720 RESID 86 (R): N 121.700 121.700 120.076 1.624 RESID 86 (R): C 176.700 176.700 178.961 -2.261 RESID 86 (R): CA 57.360 57.360 59.878 -2.518 RESID 86 (R): CB 27.050 27.050 29.747 -2.697 RESID 86 (R): H 8.415 8.415 7.774 0.641 RESID 87 (E): N 118.600 118.600 119.628 -1.028 RESID 87 (E): HA 4.109 4.109 4.159 -0.050 RESID 87 (E): C 175.900 175.900 177.788 -1.888 RESID 87 (E): CA 56.430 56.430 58.865 -2.435 RESID 87 (E): CB 26.550 26.550 29.321 -2.771 RESID 87 (E): H 8.056 8.056 7.834 0.222 RESID 88 (A): N 122.000 122.000 120.892 1.108 RESID 88 (A): HA 4.218 4.218 4.220 -0.002 RESID 88 (A): C 176.600 176.600 179.133 -2.533 RESID 88 (A): CA 52.450 52.450 54.051 -1.601 RESID 88 (A): CB 15.300 15.300 18.053 -2.753 RESID 88 (A): H 7.934 7.934 7.477 0.457 RESID 89 (F): N 118.900 118.900 120.683 -1.783 RESID 89 (F): HA 3.151 3.151 4.202 -1.051 RESID 89 (F): C 173.800 173.800 177.288 -3.488 RESID 89 (F): CA 59.500 59.500 61.692 -2.192 RESID 89 (F): CB 36.370 36.370 39.076 -2.706 RESID 89 (F): H 8.537 8.537 7.863 0.674 RESID 90 (R): N 115.600 115.600 118.833 -3.233 RESID 90 (R): HA 3.864 3.864 3.726 0.138 RESID 90 (R): C 175.500 175.500 177.955 -2.455 RESID 90 (R): CA 56.110 56.110 59.265 -3.155 RESID 90 (R): CB 27.650 27.650 30.109 -2.459 RESID 90 (R): H 7.656 7.656 7.837 -0.181 RESID 91 (V): N 118.300 118.300 118.064 0.236 RESID 91 (V): HA 3.487 3.487 3.771 -0.284 RESID 91 (V): C 174.700 174.700 178.383 -3.683 RESID 91 (V): CA 63.010 63.010 65.931 -2.921 RESID 91 (V): H 7.496 7.496 7.419 0.077 RESID 92 (F): N 116.300 116.300 119.399 -3.099 RESID 92 (F): C 174.300 174.300 176.037 -1.737 RESID 92 (F): CA 57.410 57.410 60.851 -3.441 RESID 92 (F): CB 37.620 37.620 39.613 -1.993 RESID 92 (F): H 7.460 7.460 8.630 -1.170 RESID 93 (D): N 116.900 116.900 117.976 -1.076 RESID 93 (D): HA 4.504 4.504 4.722 -0.218 RESID 93 (D): C 174.900 174.900 175.669 -0.769 RESID 93 (D): CA 49.540 49.540 52.543 -3.003 RESID 93 (D): H 7.821 7.821 8.120 -0.299 RESID 94 (K): N 125.900 125.900 123.801 2.099 RESID 94 (K): HA 3.888 3.888 4.108 -0.220 RESID 94 (K): C 175.700 175.700 177.518 -1.818 RESID 94 (K): CA 56.410 56.410 58.449 -2.039 RESID 94 (K): CB 30.170 30.170 32.647 -2.477 RESID 94 (K): H 7.689 7.689 8.237 -0.548 RESID 95 (D): N 114.000 114.000 116.999 -2.999 RESID 95 (D): HA 4.554 4.554 4.378 0.176 RESID 95 (D): C 175.100 175.100 177.912 -2.812 RESID 95 (D): CA 50.320 50.320 55.553 -5.233 RESID 95 (D): CB 36.990 36.990 40.128 -3.138 RESID 95 (D): H 8.179 8.179 8.205 -0.026 RESID 96 (G): N 109.300 109.300 109.863 -0.563 RESID 96 (G): C 172.500 172.500 175.638 -3.138 RESID 96 (G): CA 44.500 44.500 46.644 -2.144 RESID 96 (G): H 7.765 7.765 8.407 -0.642 RESID 97 (N): N 119.600 119.600 122.972 -3.372 RESID 97 (N): HA 4.644 4.644 4.604 0.040 RESID 97 (N): C 173.400 173.400 174.934 -1.534 RESID 97 (N): CA 50.070 50.070 54.036 -3.966 RESID 97 (N): CB 35.520 35.520 38.929 -3.409 RESID 97 (N): H 8.302 8.302 8.548 -0.246 RESID 98 (G): N 113.000 113.000 105.483 7.517 RESID 98 (G): C 169.800 169.800 171.956 -2.156 RESID 98 (G): CA 42.510 42.510 43.538 -1.028 RESID 98 (G): H 10.620 10.620 7.390 3.230 RESID 99 (Y): N 115.900 115.900 117.137 -1.237 RESID 99 (Y): HA 5.036 5.036 4.838 0.198 RESID 99 (Y): C 171.900 171.900 175.695 -3.795 RESID 99 (Y): CA 53.390 53.390 56.171 -2.781 RESID 99 (Y): CB 40.530 40.530 40.777 -0.247 RESID 99 (Y): H 7.597 7.597 7.731 -0.134 RESID 100 (I): N 127.400 127.400 122.888 4.512 RESID 100 (I): HA 4.779 4.779 4.231 0.548 RESID 100 (I): C 172.900 172.900 176.499 -3.599 RESID 100 (I): CA 57.660 57.660 61.648 -3.988 RESID 100 (I): CB 35.950 35.950 38.526 -2.576 RESID 100 (I): H 10.120 10.120 8.389 1.731 RESID 101 (S): N 123.800 123.800 123.017 0.783 RESID 101 (S): C 172.600 172.600 175.763 -3.163 RESID 101 (S): CA 53.180 53.180 56.817 -3.637 RESID 101 (S): CB 63.970 63.970 65.589 -1.619 RESID 101 (S): H 8.944 8.944 8.201 0.743 RESID 102 (A): N 122.900 122.900 124.045 -1.145 RESID 102 (A): HA 3.914 3.914 4.056 -0.142 RESID 102 (A): C 176.700 176.700 179.060 -2.360 RESID 102 (A): CA 53.300 53.300 55.275 -1.975 RESID 102 (A): CB 15.450 15.450 18.243 -2.793 RESID 102 (A): H 9.178 9.178 9.067 0.111 RESID 103 (A): N 118.400 118.400 121.816 -3.416 RESID 103 (A): C 178.700 178.700 179.861 -1.161 RESID 103 (A): CA 52.550 52.550 54.883 -2.333 RESID 103 (A): CB 15.880 15.880 18.314 -2.434 RESID 103 (A): H 8.205 8.205 7.854 0.351 RESID 104 (E): N 119.700 119.700 118.566 1.134 RESID 104 (E): C 176.600 176.600 178.995 -2.395 RESID 104 (E): CA 56.640 56.640 58.909 -2.269 RESID 104 (E): CB 26.640 26.640 29.636 -2.996 RESID 104 (E): H 7.835 7.835 7.722 0.113 RESID 105 (L): N 121.000 121.000 121.263 -0.263 RESID 105 (L): HA 4.099 4.099 4.052 0.047 RESID 105 (L): C 175.800 175.800 178.111 -2.311 RESID 105 (L): CA 55.660 55.660 57.906 -2.246 RESID 105 (L): CB 34.560 34.560 41.947 -7.387 RESID 105 (L): H 8.571 8.571 8.212 0.359 RESID 106 (R): N 117.500 117.500 118.812 -1.312 RESID 106 (R): C 176.000 176.000 178.092 -2.092 RESID 106 (R): CA 57.230 57.230 60.095 -2.865 RESID 106 (R): H 8.522 8.522 7.891 0.631 RESID 107 (H): N 119.000 119.000 118.059 0.941 RESID 107 (H): HA 4.286 4.286 4.320 -0.034 RESID 107 (H): C 174.900 174.900 177.599 -2.699 RESID 107 (H): CA 57.090 57.090 59.705 -2.615 RESID 107 (H): H 7.889 7.889 7.743 0.146 RESID 108 (V): N 118.900 118.900 119.679 -0.779 RESID 108 (V): HA 3.485 3.485 3.647 -0.162 RESID 108 (V): C 175.400 175.400 178.153 -2.753 RESID 108 (V): CA 63.520 63.520 66.422 -2.902 RESID 108 (V): CB 29.200 29.200 31.455 -2.255 RESID 108 (V): H 7.958 7.958 7.503 0.455 RESID 109 (M): N 116.400 116.400 118.157 -1.757 RESID 109 (M): HA 4.331 4.331 4.213 0.118 RESID 109 (M): C 176.000 176.000 178.786 -2.786 RESID 109 (M): CA 54.910 54.910 57.762 -2.852 RESID 109 (M): CB 28.750 28.750 31.212 -2.462 RESID 109 (M): H 8.247 8.247 8.475 -0.228 RESID 110 (T): N 114.900 114.900 115.593 -0.693 RESID 110 (T): HA 4.152 4.152 4.240 -0.088 RESID 110 (T): C 175.000 175.000 175.962 -0.962 RESID 110 (T): CA 63.270 63.270 65.858 -2.588 RESID 110 (T): CB 66.230 66.230 68.387 -2.157 RESID 110 (T): H 8.125 8.125 8.191 -0.066 RESID 111 (N): N 122.200 122.200 117.915 4.285 RESID 111 (N): HA 4.437 4.437 4.457 -0.020 RESID 111 (N): C 173.700 173.700 177.589 -3.889 RESID 111 (N): CA 53.070 53.070 55.242 -2.172 RESID 111 (N): CB 35.820 35.820 38.461 -2.641 RESID 111 (N): H 7.867 7.867 7.493 0.374 RESID 112 (L): N 119.100 119.100 119.102 -0.002 RESID 112 (L): HA 4.333 4.333 4.102 0.231 RESID 112 (L): C 174.700 174.700 176.907 -2.207 RESID 112 (L): CA 52.760 52.760 56.563 -3.803 RESID 112 (L): CB 39.450 39.450 42.700 -3.250 RESID 112 (L): H 7.850 7.850 7.301 0.549 RESID 113 (G): N 106.800 106.800 103.987 2.813 RESID 113 (G): C 171.700 171.700 172.171 -0.471 RESID 113 (G): CA 42.790 42.790 45.062 -2.272 RESID 113 (G): H 7.830 7.830 7.471 0.359 RESID 114 (E): N 120.600 120.600 119.214 1.386 RESID 114 (E): HA 4.400 4.400 4.650 -0.250 RESID 114 (E): C 172.800 172.800 177.180 -4.380 RESID 114 (E): CA 52.670 52.670 56.070 -3.400 RESID 114 (E): CB 27.960 27.960 30.519 -2.559 RESID 114 (E): H 7.914 7.914 8.683 -0.769 RESID 115 (K): N 124.000 124.000 120.099 3.901 RESID 115 (K): HA 4.357 4.357 4.144 0.213 RESID 115 (K): C 173.000 173.000 176.625 -3.625 RESID 115 (K): CA 53.020 53.020 58.329 -5.309 RESID 115 (K): CB 29.410 29.410 32.737 -3.327 RESID 115 (K): H 8.505 8.505 8.415 0.090 RESID 116 (L): N 125.000 125.000 117.199 7.801 RESID 116 (L): HA 4.759 4.759 4.658 0.101 RESID 116 (L): C 175.300 175.300 176.806 -1.506 RESID 116 (L): CA 51.420 51.420 53.210 -1.790 RESID 116 (L): CB 42.110 42.110 43.691 -1.581 RESID 116 (L): H 8.076 8.076 7.701 0.375 RESID 117 (T): N 114.500 114.500 109.926 4.574 RESID 117 (T): HA 4.453 4.453 4.272 0.181 RESID 117 (T): C 172.800 172.800 174.269 -1.469 RESID 117 (T): CA 57.970 57.970 61.666 -3.696 RESID 117 (T): CB 68.610 68.610 69.955 -1.345 RESID 117 (T): H 9.116 9.116 8.216 0.900 RESID 118 (D): N 121.000 121.000 119.485 1.515 RESID 118 (D): HA 4.196 4.196 4.622 -0.426 RESID 118 (D): C 175.900 175.900 177.679 -1.779 RESID 118 (D): CA 55.360 55.360 56.607 -1.247 RESID 118 (D): CB 37.110 37.110 40.959 -3.849 RESID 118 (D): H 8.847 8.847 8.664 0.183 RESID 119 (E): N 119.100 119.100 119.676 -0.576 RESID 119 (E): HA 4.070 4.070 4.418 -0.348 RESID 119 (E): C 176.500 176.500 177.538 -1.038 RESID 119 (E): CA 57.280 57.280 58.718 -1.438 RESID 119 (E): CB 26.430 26.430 29.593 -3.163 RESID 119 (E): H 8.626 8.626 8.477 0.149 RESID 120 (E): N 120.500 120.500 118.538 1.962 RESID 120 (E): HA 3.990 3.990 4.063 -0.073 RESID 120 (E): C 177.400 177.400 178.687 -1.287 RESID 120 (E): CA 56.590 56.590 59.401 -2.811 RESID 120 (E): CB 27.790 27.790 28.111 -0.321 RESID 120 (E): H 7.724 7.724 8.892 -1.168 RESID 121 (V): N 121.100 121.100 115.276 5.824 RESID 121 (V): HA 3.587 3.587 3.837 -0.250 RESID 121 (V): C 174.600 174.600 177.605 -3.005 RESID 121 (V): CA 64.310 64.310 65.384 -1.074 RESID 121 (V): CB 28.380 28.380 31.058 -2.678 RESID 121 (V): H 8.062 8.062 7.859 0.203 RESID 122 (D): N 119.600 119.600 121.378 -1.778 RESID 122 (D): HA 4.309 4.309 4.348 -0.039 RESID 122 (D): C 176.500 176.500 178.074 -1.574 RESID 122 (D): CA 55.000 55.000 57.267 -2.267 RESID 122 (D): CB 37.900 37.900 40.295 -2.395 RESID 122 (D): H 8.007 8.007 7.924 0.083 RESID 123 (E): N 119.300 119.300 117.403 1.897 RESID 123 (E): HA 3.998 3.998 4.290 -0.292 RESID 123 (E): C 175.400 175.400 178.256 -2.856 RESID 123 (E): CA 56.660 56.660 57.834 -1.174 RESID 123 (E): CB 26.790 26.790 30.384 -3.594 RESID 123 (E): H 7.967 7.967 8.246 -0.279 RESID 124 (M): N 119.600 119.600 120.701 -1.101 RESID 124 (M): HA 4.033 4.033 4.191 -0.158 RESID 124 (M): C 176.500 176.500 178.357 -1.857 RESID 124 (M): CA 56.970 56.970 58.236 -1.266 RESID 124 (M): CB 30.470 30.470 32.501 -2.031 RESID 124 (M): H 7.789 7.789 8.388 -0.599 RESID 125 (I): N 118.500 118.500 116.731 1.769 RESID 125 (I): HA 3.499 3.499 3.758 -0.259 RESID 125 (I): C 174.600 174.600 177.459 -2.859 RESID 125 (I): CA 61.190 61.190 63.676 -2.486 RESID 125 (I): CB 33.510 33.510 37.438 -3.928 RESID 125 (I): H 7.940 7.940 7.974 -0.034 RESID 126 (R): N 118.300 118.300 119.733 -1.433 RESID 126 (R): HA 4.008 4.008 4.059 -0.051 RESID 126 (R): C 176.800 176.800 178.329 -1.529 RESID 126 (R): CA 57.100 57.100 59.414 -2.314 RESID 126 (R): CB 27.570 27.570 30.389 -2.819 RESID 126 (R): H 8.168 8.168 7.337 0.831 RESID 127 (E): N 116.300 116.300 119.396 -3.096 RESID 127 (E): HA 3.983 3.983 4.208 -0.225 RESID 127 (E): C 174.700 174.700 177.478 -2.778 RESID 127 (E): CA 55.880 55.880 58.199 -2.319 RESID 127 (E): CB 26.940 26.940 29.575 -2.635 RESID 127 (E): H 7.918 7.918 7.817 0.101 RESID 128 (A): N 119.100 119.100 120.287 -1.187 RESID 128 (A): HA 4.418 4.418 4.171 0.247 RESID 128 (A): CA 49.510 49.510 53.754 -4.244 RESID 128 (A): CB 18.740 18.740 18.852 -0.112 RESID 128 (A): H 7.354 7.354 7.603 -0.249 RESID 129 (D): N 117.400 117.400 117.462 -0.062 RESID 129 (D): HA 4.502 4.502 4.642 -0.140 RESID 129 (D): C 173.400 173.400 177.132 -3.732 RESID 129 (D): CA 51.410 51.410 53.030 -1.620 RESID 129 (D): CB 37.700 37.700 42.035 -4.335 RESID 129 (D): H 7.871 7.871 7.665 0.206 RESID 130 (I): N 128.000 128.000 121.650 6.350 RESID 130 (I): HA 3.917 3.917 3.920 -0.003 RESID 130 (I): C 175.300 175.300 176.715 -1.415 RESID 130 (I): CA 60.710 60.710 62.914 -2.204 RESID 130 (I): CB 35.810 35.810 37.499 -1.689 RESID 130 (I): H 8.384 8.384 8.481 -0.097 RESID 131 (D): N 116.800 116.800 119.968 -3.168 RESID 131 (D): HA 4.550 4.550 4.475 0.075 RESID 131 (D): C 175.600 175.600 177.555 -1.955 RESID 131 (D): CA 51.220 51.220 55.838 -4.618 RESID 131 (D): CB 37.230 37.230 41.294 -4.064 RESID 131 (D): H 8.281 8.281 7.938 0.343 RESID 132 (G): N 108.500 108.500 107.442 1.058 RESID 132 (G): C 172.600 172.600 175.154 -2.554 RESID 132 (G): CA 44.850 44.850 46.063 -1.213 RESID 132 (G): H 7.575 7.575 8.262 -0.687 RESID 133 (D): N 120.800 120.800 119.477 1.323 RESID 133 (D): HA 4.464 4.464 4.583 -0.119 RESID 133 (D): C 174.900 174.900 177.125 -2.225 RESID 133 (D): CA 50.990 50.990 53.020 -2.030 RESID 133 (D): CB 37.590 37.590 40.925 -3.335 RESID 133 (D): H 8.326 8.326 7.738 0.588 RESID 134 (G): N 112.900 112.900 109.444 3.456 RESID 134 (G): C 170.200 170.200 172.509 -2.309 RESID 134 (G): CA 43.050 43.050 45.549 -2.499 RESID 134 (G): H 10.310 10.310 7.818 2.492 RESID 135 (Q): N 115.400 115.400 120.745 -5.345 RESID 135 (Q): HA 4.860 4.860 5.212 -0.352 RESID 135 (Q): C 172.100 172.100 173.638 -1.538 RESID 135 (Q): CA 50.530 50.530 54.178 -3.648 RESID 135 (Q): CB 30.020 30.020 32.888 -2.868 RESID 135 (Q): H 7.937 7.937 8.052 -0.115 RESID 136 (V): N 125.500 125.500 122.537 2.963 RESID 136 (V): HA 5.190 5.190 4.659 0.531 RESID 136 (V): C 173.200 173.200 174.479 -1.279 RESID 136 (V): CA 59.100 59.100 60.600 -1.500 RESID 136 (V): CB 30.920 30.920 34.798 -3.878 RESID 136 (V): H 9.112 9.112 8.676 0.436 RESID 137 (N): N 129.000 129.000 122.630 6.370 RESID 137 (N): HA 5.232 5.232 5.277 -0.045 RESID 137 (N): C 172.200 172.200 174.851 -2.651 RESID 137 (N): CA 48.460 48.460 51.858 -3.398 RESID 137 (N): CB 35.690 35.690 41.816 -6.126 RESID 137 (N): H 9.509 9.509 8.236 1.273 RESID 138 (Y): N 118.400 118.400 123.031 -4.631 RESID 138 (Y): HA 3.424 3.424 4.311 -0.887 RESID 138 (Y): C 173.500 173.500 177.147 -3.647 RESID 138 (Y): CA 60.030 60.030 63.013 -2.983 RESID 138 (Y): H 8.420 8.420 9.313 -0.893 RESID 139 (E): N 118.400 118.400 118.331 0.069 RESID 139 (E): HA 3.641 3.641 3.902 -0.261 RESID 139 (E): C 177.900 177.900 179.053 -1.153 RESID 139 (E): CA 57.740 57.740 60.082 -2.342 RESID 139 (E): CB 26.390 26.390 28.773 -2.383 RESID 139 (E): H 8.066 8.066 8.957 -0.891 RESID 140 (E): N 119.900 119.900 119.404 0.496 RESID 140 (E): C 176.700 176.700 178.739 -2.039 RESID 140 (E): CA 55.900 55.900 58.650 -2.750 RESID 140 (E): CB 27.200 27.200 29.261 -2.061 RESID 140 (E): H 8.728 8.728 8.407 0.321 RESID 141 (F): N 124.600 124.600 120.759 3.841 RESID 141 (F): HA 3.984 3.984 4.093 -0.109 RESID 141 (F): C 174.200 174.200 177.481 -3.281 RESID 141 (F): CA 58.960 58.960 62.211 -3.251 RESID 141 (F): CB 37.270 37.270 38.700 -1.430 RESID 141 (F): H 8.920 8.920 8.432 0.488 RESID 142 (V): N 119.300 119.300 117.863 1.437 RESID 142 (V): HA 3.121 3.121 3.488 -0.367 RESID 142 (V): C 176.900 176.900 177.441 -0.541 RESID 142 (V): CA 64.430 64.430 66.529 -2.099 RESID 142 (V): H 8.536 8.536 7.259 1.277 RESID 143 (Q): N 118.200 118.200 117.540 0.660 RESID 143 (Q): HA 3.851 3.851 3.991 -0.140 RESID 143 (Q): C 175.300 175.300 178.882 -3.582 RESID 143 (Q): CA 56.260 56.260 57.953 -1.693 RESID 143 (Q): H 7.404 7.404 7.425 -0.021 RESID 144 (M): N 119.400 119.400 118.993 0.407 RESID 144 (M): HA 4.107 4.107 4.163 -0.056 RESID 144 (M): C 175.400 175.400 176.536 -1.136 RESID 144 (M): CA 55.500 55.500 58.177 -2.677 RESID 144 (M): CB 30.460 30.460 33.284 -2.824 RESID 144 (M): H 7.878 7.878 7.878 0.000 RESID 145 (M): N 115.000 115.000 117.009 -2.009 RESID 145 (M): HA 4.281 4.281 4.645 -0.364 RESID 145 (M): C 174.900 174.900 174.744 0.156 RESID 145 (M): CA 52.740 52.740 55.279 -2.539 RESID 145 (M): H 7.852 7.852 7.425 0.427 RESID 146 (T): N 111.100 111.100 117.387 -6.287 RESID 146 (T): HA 4.306 4.306 4.441 -0.135 RESID 146 (T): C 171.600 171.600 173.516 -1.916 RESID 146 (T): CA 59.830 59.830 61.622 -1.792 RESID 146 (T): CB 67.510 67.510 69.222 -1.712 RESID 146 (T): H 7.571 7.571 8.405 -0.834 RESID 147 (A): N 126.300 126.300 126.624 -0.324 RESID 147 (A): HA 4.300 4.300 4.094 0.206 RESID 147 (A): C 174.000 174.000 176.528 -2.528 RESID 147 (A): CA 50.190 50.190 54.072 -3.882 RESID 147 (A): CB 16.480 16.480 19.482 -3.002 RESID 147 (A): H 7.723 7.723 7.803 -0.080 N HA C CA CB H RESID 3 (Q): ----- 0.119 -2.982 -3.524 -2.415 -0.294 RESID 4 (L): 1.707 -0.216 -0.859 -2.419 -2.583 0.628 RESID 5 (T): -2.966 0.091 -1.991 -2.025 -3.486 0.232 RESID 6 (E): -2.029 -0.050 -1.513 -2.352 -3.199 -0.004 RESID 7 (E): 0.711 0.104 -2.559 -2.048 -2.844 0.083 RESID 8 (Q): 2.110 -0.179 -3.089 -2.875 -1.870 0.127 RESID 9 (I): 0.557 -0.237 -2.738 -0.766 -2.686 1.080 RESID 10 (A): -0.964 ----- -0.863 -2.444 -2.555 -0.285 RESID 11 (E): 0.270 0.289 -1.155 -2.497 -2.666 0.030 RESID 12 (F): 2.050 0.710 -1.805 -4.486 -3.531 0.859 RESID 13 (K): 3.438 -0.082 -2.418 -2.255 -3.089 1.623 RESID 14 (E): 2.066 -0.035 -2.218 -2.082 -2.813 -0.620 RESID 15 (A): 0.801 0.338 -2.795 -2.238 -2.554 -0.040 RESID 16 (F): 1.307 -1.290 -2.761 -2.518 -2.292 1.093 RESID 17 (S): -1.938 -0.341 -3.509 -2.473 -2.671 -0.024 RESID 18 (L): -2.827 0.080 -2.351 -3.262 -2.535 0.073 RESID 19 (F): -0.362 ----- -4.043 -4.900 -0.047 -0.135 RESID 20 (D): -0.933 -0.011 -3.704 -4.966 -4.682 0.034 RESID 21 (K): 5.189 0.037 -2.168 -3.143 -2.209 -0.113 RESID 22 (D): -3.134 0.199 -2.089 -5.583 -4.052 0.326 RESID 23 (G): 0.280 ----- -1.422 0.094 ----- -0.001 RESID 24 (D): 0.564 0.066 -1.533 -5.342 -5.918 -0.364 RESID 25 (G): 5.723 ----- -2.526 -1.748 ----- 2.629 RESID 26 (T): -8.353 0.850 -2.474 -4.901 -2.518 -0.463 RESID 27 (I): 0.040 0.351 -1.452 -2.162 -2.513 1.603 RESID 28 (T): -1.023 -0.188 -2.143 -2.483 -2.333 0.085 RESID 29 (T): -0.019 0.151 -1.930 -2.296 -3.392 0.333 RESID 30 (K): -1.122 0.120 -1.824 -2.880 -2.250 -0.034 RESID 31 (E): 2.213 0.056 -2.692 -2.490 -2.591 0.169 RESID 32 (L): -0.424 -0.251 -2.637 -2.016 -1.896 0.994 RESID 33 (G): 0.913 ----- -3.556 -1.775 ----- -0.195 RESID 34 (T): -1.210 -0.068 -1.872 -2.355 -2.490 0.542 RESID 35 (V): 0.768 -0.177 -0.818 -2.336 -3.103 -0.118 RESID 36 (M): 0.825 0.055 -1.299 -1.180 ----- 0.938 RESID 37 (R): 0.847 0.764 -0.859 -2.904 ----- 0.407 RESID 38 (S): 3.680 0.115 -3.431 -2.617 -2.591 -0.110 RESID 39 (L): 2.367 -0.127 -2.786 -2.044 ----- -0.009 RESID 40 (G): -2.618 ----- -2.668 -3.661 ----- -0.145 RESID 41 (Q): -4.120 0.053 -2.043 -3.404 -3.180 -0.783 RESID 42 (N): -6.781 -0.192 ----- -0.968 ----- 0.486 RESID 43 (P): ----- 0.650 -3.058 -5.776 -2.262 ----- RESID 44 (T): -0.185 0.749 -4.232 -8.820 0.152 0.814 RESID 45 (E): 0.529 -0.320 -2.151 -0.924 -3.111 0.309 RESID 46 (A): -3.086 0.038 -2.040 -2.927 -2.270 -0.031 RESID 47 (E): 0.817 -0.143 -1.754 -2.417 -2.612 -0.200 RESID 48 (L): 0.292 0.051 -2.894 -1.802 -1.951 0.690 RESID 49 (Q): -1.339 -0.004 -1.658 -3.262 -2.238 -0.512 RESID 50 (D): 0.962 -0.039 -2.356 -1.715 -2.757 0.291 RESID 51 (M): -1.286 -0.092 -2.148 -2.383 -2.188 0.598 RESID 52 (I): -1.465 -0.000 -2.867 -3.473 1.735 -1.152 RESID 53 (N): 0.163 -0.042 -2.903 -2.660 -2.358 0.602 RESID 54 (E): -4.215 -0.037 -4.008 -3.176 -1.908 -0.407 RESID 55 (V): -10.284 0.580 -4.502 -7.084 ----- -0.533 RESID 56 (D): 7.477 0.113 ----- -3.912 -3.450 -0.550 RESID 57 (A): 10.756 -0.005 -1.720 -1.542 -1.207 0.544 RESID 58 (D): -4.751 0.193 -1.897 -5.430 -3.488 0.468 RESID 59 (G): 2.432 ----- -0.881 -0.545 ----- -0.242 RESID 60 (N): 3.862 -0.220 0.028 -1.524 -1.299 0.176 RESID 61 (G): 6.922 ----- -2.705 -2.920 ----- 1.885 RESID 62 (T): 0.834 -0.238 -2.811 -2.701 -3.063 0.366 RESID 63 (I): 0.360 0.824 -1.489 -2.955 -4.752 -0.069 RESID 64 (D): 1.891 0.655 -3.263 -5.289 -2.034 0.135 RESID 65 (F): -1.790 ----- ----- -2.206 ----- -0.094 RESID 66 (P): ----- ----- -1.484 -2.201 -3.351 ----- RESID 67 (E): 0.724 ----- -2.511 -2.245 -2.568 -0.795 RESID 68 (F): 0.483 ----- -2.191 -3.095 -1.408 0.783 RESID 69 (L): 0.887 -0.452 -2.484 -2.857 -3.360 0.136 RESID 70 (T): 0.156 0.406 -2.863 -3.047 -2.891 -0.117 RESID 71 (M): 0.182 -0.232 -2.165 -2.973 -2.003 -0.581 RESID 72 (M): -0.205 -0.005 -2.533 -3.939 -2.255 -0.046 RESID 73 (A): -0.970 0.125 -2.109 -3.122 -2.645 -0.078 RESID 74 (R): -0.484 ----- -3.461 -3.222 -2.593 -0.258 RESID 75 (K): 1.541 0.047 -2.461 -2.930 ----- -0.395 RESID 76 (M): 0.051 -0.246 -0.850 1.193 ----- -0.359 RESID 77 (K): -3.853 -0.018 -3.138 -2.051 -3.264 -0.633 RESID 78 (D): -2.947 0.282 -3.678 -3.270 -2.954 -0.423 RESID 79 (T): 4.873 0.175 -3.545 -5.520 -1.614 -0.316 RESID 80 (D): 0.711 0.162 -4.293 -4.608 -0.857 -0.230 RESID 81 (S): 1.071 0.315 -3.070 -4.508 -1.417 0.651 RESID 82 (E): 0.047 0.317 -3.303 -3.439 -2.721 0.719 RESID 83 (E): 2.169 -0.103 -2.999 -1.819 ----- 0.667 RESID 84 (E): -0.816 0.023 -2.357 -1.974 -2.794 0.591 RESID 85 (I): 2.668 0.364 -2.337 -1.780 -2.823 -0.720 RESID 86 (R): 1.624 ----- -2.261 -2.518 -2.697 0.641 RESID 87 (E): -1.028 -0.050 -1.888 -2.435 -2.771 0.222 RESID 88 (A): 1.108 -0.002 -2.533 -1.601 -2.753 0.457 RESID 89 (F): -1.783 -1.051 -3.488 -2.192 -2.706 0.674 RESID 90 (R): -3.233 0.138 -2.455 -3.155 -2.459 -0.181 RESID 91 (V): 0.236 -0.284 -3.683 -2.921 ----- 0.077 RESID 92 (F): -3.099 ----- -1.737 -3.441 -1.993 -1.170 RESID 93 (D): -1.076 -0.218 -0.769 -3.003 ----- -0.299 RESID 94 (K): 2.099 -0.220 -1.818 -2.039 -2.477 -0.548 RESID 95 (D): -2.999 0.176 -2.812 -5.233 -3.138 -0.026 RESID 96 (G): -0.563 ----- -3.138 -2.144 ----- -0.642 RESID 97 (N): -3.372 0.040 -1.534 -3.966 -3.409 -0.246 RESID 98 (G): 7.517 ----- -2.156 -1.028 ----- 3.230 RESID 99 (Y): -1.237 0.198 -3.795 -2.781 -0.247 -0.134 RESID 100 (I): 4.512 0.548 -3.599 -3.988 -2.576 1.731 RESID 101 (S): 0.783 ----- -3.163 -3.637 -1.619 0.743 RESID 102 (A): -1.145 -0.142 -2.360 -1.975 -2.793 0.111 RESID 103 (A): -3.416 ----- -1.161 -2.333 -2.434 0.351 RESID 104 (E): 1.134 ----- -2.395 -2.269 -2.996 0.113 RESID 105 (L): -0.263 0.047 -2.311 -2.246 -7.387 0.359 RESID 106 (R): -1.312 ----- -2.092 -2.865 ----- 0.631 RESID 107 (H): 0.941 -0.034 -2.699 -2.615 ----- 0.146 RESID 108 (V): -0.779 -0.162 -2.753 -2.902 -2.255 0.455 RESID 109 (M): -1.757 0.118 -2.786 -2.852 -2.462 -0.228 RESID 110 (T): -0.693 -0.088 -0.962 -2.588 -2.157 -0.066 RESID 111 (N): 4.285 -0.020 -3.889 -2.172 -2.641 0.374 RESID 112 (L): -0.002 0.231 -2.207 -3.803 -3.250 0.549 RESID 113 (G): 2.813 ----- -0.471 -2.272 ----- 0.359 RESID 114 (E): 1.386 -0.250 -4.380 -3.400 -2.559 -0.769 RESID 115 (K): 3.901 0.213 -3.625 -5.309 -3.327 0.090 RESID 116 (L): 7.801 0.101 -1.506 -1.790 -1.581 0.375 RESID 117 (T): 4.574 0.181 -1.469 -3.696 -1.345 0.900 RESID 118 (D): 1.515 -0.426 -1.779 -1.247 -3.849 0.183 RESID 119 (E): -0.576 -0.348 -1.038 -1.438 -3.163 0.149 RESID 120 (E): 1.962 -0.073 -1.287 -2.811 -0.321 -1.168 RESID 121 (V): 5.824 -0.250 -3.005 -1.074 -2.678 0.203 RESID 122 (D): -1.778 -0.039 -1.574 -2.267 -2.395 0.083 RESID 123 (E): 1.897 -0.292 -2.856 -1.174 -3.594 -0.279 RESID 124 (M): -1.101 -0.158 -1.857 -1.266 -2.031 -0.599 RESID 125 (I): 1.769 -0.259 -2.859 -2.486 -3.928 -0.034 RESID 126 (R): -1.433 -0.051 -1.529 -2.314 -2.819 0.831 RESID 127 (E): -3.096 -0.225 -2.778 -2.319 -2.635 0.101 RESID 128 (A): -1.187 0.247 ----- -4.244 -0.112 -0.249 RESID 129 (D): -0.062 -0.140 -3.732 -1.620 -4.335 0.206 RESID 130 (I): 6.350 -0.003 -1.415 -2.204 -1.689 -0.097 RESID 131 (D): -3.168 0.075 -1.955 -4.618 -4.064 0.343 RESID 132 (G): 1.058 ----- -2.554 -1.213 ----- -0.687 RESID 133 (D): 1.323 -0.119 -2.225 -2.030 -3.335 0.588 RESID 134 (G): 3.456 ----- -2.309 -2.499 ----- 2.492 RESID 135 (Q): -5.345 -0.352 -1.538 -3.648 -2.868 -0.115 RESID 136 (V): 2.963 0.531 -1.279 -1.500 -3.878 0.436 RESID 137 (N): 6.370 -0.045 -2.651 -3.398 -6.126 1.273 RESID 138 (Y): -4.631 -0.887 -3.647 -2.983 ----- -0.893 RESID 139 (E): 0.069 -0.261 -1.153 -2.342 -2.383 -0.891 RESID 140 (E): 0.496 ----- -2.039 -2.750 -2.061 0.321 RESID 141 (F): 3.841 -0.109 -3.281 -3.251 -1.430 0.488 RESID 142 (V): 1.437 -0.367 -0.541 -2.099 ----- 1.277 RESID 143 (Q): 0.660 -0.140 -3.582 -1.693 ----- -0.021 RESID 144 (M): 0.407 -0.056 -1.136 -2.677 -2.824 0.000 RESID 145 (M): -2.009 -0.364 0.156 -2.539 ----- 0.427 RESID 146 (T): -6.287 -0.135 -1.916 -1.792 -1.712 -0.834 RESID 147 (A): -0.324 0.206 -2.528 -3.882 -3.002 -0.080 DATA CS_STAT_INFO N RMS: 3.074 ppm Count: 143 Average Difference: -0.265 +/- 3.073 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 142 Average Difference: -0.015 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 2.529 ppm Count: 142 Average Difference: 2.352 +/- 0.933 ppm DATA CS_STAT_INFO CA RMS: 3.068 ppm Count: 146 Average Difference: 2.778 +/- 1.306 ppm DATA CS_STAT_INFO CB RMS: 2.845 ppm Count: 118 Average Difference: 2.609 +/- 1.138 ppm DATA CS_STAT_INFO HN RMS: 0.700 ppm Count: 144 Average Difference: -0.166 +/- 0.682 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (D): N 118.400 118.400 121.597 -3.197 RESID 2 (D): HA 4.614 4.614 4.740 -0.126 RESID 2 (D): C 173.000 173.000 176.337 -3.337 RESID 2 (D): CA 52.020 52.020 54.085 -2.065 RESID 2 (D): CB 38.820 38.820 41.249 -2.429 RESID 2 (D): H 8.311 8.311 8.291 0.020 RESID 3 (Q): HA 4.354 4.354 4.148 0.206 RESID 3 (Q): C 173.000 173.000 175.630 -2.630 RESID 3 (Q): CA 52.910 52.910 56.858 -3.948 RESID 3 (Q): CB 27.150 27.150 29.562 -2.412 RESID 3 (Q): H 8.321 8.321 8.666 -0.345 RESID 4 (L): N 123.200 123.200 120.447 2.753 RESID 4 (L): HA 4.650 4.650 4.694 -0.044 RESID 4 (L): C 175.100 175.100 175.274 -0.174 RESID 4 (L): CA 51.790 51.790 54.171 -2.381 RESID 4 (L): CB 40.860 40.860 43.489 -2.628 RESID 4 (L): H 8.268 8.268 8.185 0.083 RESID 5 (T): N 113.000 113.000 116.567 -3.567 RESID 5 (T): HA 4.754 4.754 4.599 0.155 RESID 5 (T): C 172.800 172.800 174.975 -2.175 RESID 5 (T): CA 57.880 57.880 60.262 -2.382 RESID 5 (T): CB 68.480 68.480 71.243 -2.763 RESID 5 (T): H 8.682 8.682 8.023 0.659 RESID 6 (E): N 120.500 120.500 121.603 -1.103 RESID 6 (E): HA 3.963 3.963 4.029 -0.066 RESID 6 (E): C 176.800 176.800 177.934 -1.134 RESID 6 (E): CA 57.430 57.430 58.864 -1.434 RESID 6 (E): CB 26.520 26.520 29.290 -2.770 RESID 6 (E): H 8.990 8.990 9.005 -0.015 RESID 7 (E): N 119.600 119.600 118.226 1.374 RESID 7 (E): HA 4.069 4.069 4.000 0.069 RESID 7 (E): C 176.500 176.500 178.972 -2.472 RESID 7 (E): CA 57.380 57.380 59.257 -1.877 RESID 7 (E): CB 26.430 26.430 29.230 -2.800 RESID 7 (E): H 8.668 8.668 8.763 -0.095 RESID 8 (Q): N 120.100 120.100 117.731 2.369 RESID 8 (Q): HA 3.869 3.869 4.358 -0.489 RESID 8 (Q): C 175.700 175.700 178.967 -3.267 RESID 8 (Q): CA 55.950 55.950 58.378 -2.428 RESID 8 (Q): CB 26.810 26.810 28.808 -1.998 RESID 8 (Q): H 7.721 7.721 7.518 0.203 RESID 9 (I): N 119.600 119.600 120.817 -1.217 RESID 9 (I): HA 3.712 3.712 3.858 -0.146 RESID 9 (I): C 175.100 175.100 177.849 -2.749 RESID 9 (I): CA 63.530 63.530 64.706 -1.176 RESID 9 (I): CB 35.080 35.080 37.858 -2.778 RESID 9 (I): H 8.373 8.373 7.533 0.840 RESID 10 (A): N 121.300 121.300 121.227 0.073 RESID 10 (A): C 178.400 178.400 179.028 -0.628 RESID 10 (A): CA 52.790 52.790 54.914 -2.124 RESID 10 (A): CB 15.360 15.360 17.863 -2.503 RESID 10 (A): H 7.984 7.984 8.303 -0.319 RESID 11 (E): N 119.500 119.500 119.701 -0.201 RESID 11 (E): HA 4.147 4.147 3.930 0.217 RESID 11 (E): C 177.900 177.900 179.195 -1.295 RESID 11 (E): CA 56.670 56.670 59.148 -2.478 RESID 11 (E): CB 26.500 26.500 29.327 -2.827 RESID 11 (E): H 7.779 7.779 7.710 0.069 RESID 12 (F): N 120.200 120.200 117.858 2.342 RESID 12 (F): HA 5.020 5.020 4.319 0.701 RESID 12 (F): C 176.100 176.100 177.857 -1.757 RESID 12 (F): CA 56.610 56.610 61.292 -4.682 RESID 12 (F): CB 35.280 35.280 38.846 -3.567 RESID 12 (F): H 8.562 8.562 8.359 0.203 RESID 13 (K): N 123.500 123.500 120.014 3.486 RESID 13 (K): HA 3.989 3.989 4.078 -0.089 RESID 13 (K): C 176.700 176.700 179.071 -2.371 RESID 13 (K): CA 57.520 57.520 59.706 -2.186 RESID 13 (K): CB 29.310 29.310 32.361 -3.050 RESID 13 (K): H 9.161 9.161 7.650 1.511 RESID 14 (E): N 120.400 120.400 118.107 2.293 RESID 14 (E): HA 4.125 4.125 4.205 -0.080 RESID 14 (E): C 176.800 176.800 178.988 -2.188 RESID 14 (E): CA 56.730 56.730 58.668 -1.938 RESID 14 (E): CB 26.600 26.600 29.462 -2.862 RESID 14 (E): H 7.786 7.786 8.309 -0.523 RESID 15 (A): N 122.600 122.600 121.533 1.067 RESID 15 (A): HA 4.283 4.283 3.973 0.310 RESID 15 (A): C 176.400 176.400 179.100 -2.700 RESID 15 (A): CA 52.590 52.590 54.551 -1.962 RESID 15 (A): CB 15.540 15.540 18.057 -2.517 RESID 15 (A): H 7.981 7.981 7.890 0.091 RESID 16 (F): N 119.400 119.400 118.506 0.894 RESID 16 (F): HA 3.206 3.206 4.491 -1.285 RESID 16 (F): C 174.600 174.600 177.295 -2.695 RESID 16 (F): CA 59.360 59.360 61.235 -1.875 RESID 16 (F): CB 37.040 37.040 39.193 -2.153 RESID 16 (F): H 8.796 8.796 7.813 0.983 RESID 17 (S): N 112.600 112.600 114.376 -1.776 RESID 17 (S): HA 4.028 4.028 4.155 -0.127 RESID 17 (S): C 172.400 172.400 175.668 -3.268 RESID 17 (S): CA 58.820 58.820 60.323 -1.503 RESID 17 (S): CB 60.680 60.680 63.514 -2.834 RESID 17 (S): H 7.898 7.898 7.795 0.103 RESID 18 (L): N 121.000 121.000 123.824 -2.824 RESID 18 (L): HA 3.995 3.995 3.917 0.078 RESID 18 (L): C 175.300 175.300 177.606 -2.306 RESID 18 (L): CA 54.490 54.490 57.624 -3.134 RESID 18 (L): CB 38.870 38.870 41.428 -2.558 RESID 18 (L): H 7.426 7.426 7.188 0.238 RESID 19 (F): N 115.200 115.200 115.159 0.041 RESID 19 (F): C 174.100 174.100 178.002 -3.902 RESID 19 (F): CA 56.640 56.640 61.321 -4.681 RESID 19 (F): CB 38.250 38.250 38.379 -0.129 RESID 19 (F): H 7.309 7.309 7.539 -0.230 RESID 20 (D): N 117.700 117.700 118.425 -0.725 RESID 20 (D): HA 4.540 4.540 4.527 0.013 RESID 20 (D): C 174.500 174.500 178.081 -3.581 RESID 20 (D): CA 49.720 49.720 54.477 -4.757 RESID 20 (D): CB 36.200 36.200 40.907 -4.707 RESID 20 (D): H 7.814 7.814 7.843 -0.029 RESID 21 (K): N 124.400 124.400 119.336 5.064 RESID 21 (K): HA 3.954 3.954 3.877 0.077 RESID 21 (K): C 175.500 175.500 177.659 -2.159 RESID 21 (K): CA 55.890 55.890 59.092 -3.202 RESID 21 (K): CB 30.060 30.060 32.221 -2.161 RESID 21 (K): H 7.652 7.652 7.582 0.070 RESID 22 (D): N 113.900 113.900 116.774 -2.874 RESID 22 (D): HA 4.585 4.585 4.363 0.222 RESID 22 (D): C 175.000 175.000 177.091 -2.091 RESID 22 (D): CA 50.130 50.130 55.672 -5.542 RESID 22 (D): CB 36.910 36.910 40.991 -4.081 RESID 22 (D): H 8.056 8.056 7.752 0.304 RESID 23 (G): N 109.200 109.200 109.066 0.134 RESID 23 (G): C 172.300 172.300 173.633 -1.333 RESID 23 (G): CA 44.590 44.590 44.638 -0.048 RESID 23 (G): H 7.660 7.660 7.721 -0.061 RESID 24 (D): N 118.600 118.600 118.436 0.164 RESID 24 (D): HA 4.617 4.617 4.533 0.084 RESID 24 (D): C 174.200 174.200 175.804 -1.604 RESID 24 (D): CA 49.970 49.970 55.275 -5.304 RESID 24 (D): CB 35.090 35.090 41.013 -5.923 RESID 24 (D): H 8.052 8.052 8.391 -0.339 RESID 25 (G): N 113.400 113.400 107.707 5.693 RESID 25 (G): C 170.600 170.600 173.048 -2.448 RESID 25 (G): CA 43.160 43.160 44.925 -1.765 RESID 25 (G): H 10.570 10.570 7.983 2.587 RESID 26 (T): N 109.100 109.100 117.861 -8.761 RESID 26 (T): HA 5.271 5.271 4.378 0.893 RESID 26 (T): C 170.200 170.200 172.617 -2.417 RESID 26 (T): CA 57.170 57.170 61.931 -4.761 RESID 26 (T): CB 69.920 69.920 72.209 -2.289 RESID 26 (T): H 7.661 7.661 8.053 -0.392 RESID 27 (I): N 127.100 127.100 127.085 0.015 RESID 27 (I): HA 4.971 4.971 4.538 0.433 RESID 27 (I): C 173.400 173.400 174.905 -1.505 RESID 27 (I): CA 57.820 57.820 59.661 -1.841 RESID 27 (I): CB 36.720 36.720 39.514 -2.794 RESID 27 (I): H 9.766 9.766 8.195 1.571 RESID 28 (T): N 116.500 116.500 116.220 0.280 RESID 28 (T): HA 4.802 4.802 5.012 -0.210 RESID 28 (T): C 173.900 173.900 176.069 -2.169 RESID 28 (T): CA 56.980 56.980 59.619 -2.639 RESID 28 (T): CB 69.730 69.730 72.588 -2.858 RESID 28 (T): H 8.458 8.458 7.628 0.830 RESID 29 (T): N 112.900 112.900 113.188 -0.288 RESID 29 (T): HA 4.169 4.169 4.023 0.146 RESID 29 (T): C 174.500 174.500 176.533 -2.033 RESID 29 (T): CA 63.940 63.940 66.295 -2.355 RESID 29 (T): CB 65.170 65.170 68.590 -3.420 RESID 29 (T): H 9.066 9.066 8.926 0.140 RESID 30 (K): N 120.800 120.800 121.738 -0.938 RESID 30 (K): HA 4.111 4.111 3.949 0.162 RESID 30 (K): C 177.200 177.200 178.671 -1.471 RESID 30 (K): CA 56.530 56.530 59.354 -2.824 RESID 30 (K): CB 29.960 29.960 32.275 -2.314 RESID 30 (K): H 7.664 7.664 7.741 -0.077 RESID 31 (E): N 121.400 121.400 119.023 2.377 RESID 31 (E): HA 4.065 4.065 3.989 0.076 RESID 31 (E): C 176.500 176.500 179.343 -2.843 RESID 31 (E): CA 56.580 56.580 59.065 -2.485 RESID 31 (E): CB 27.160 27.160 29.764 -2.604 RESID 31 (E): H 7.635 7.635 7.510 0.125 RESID 32 (L): N 120.600 120.600 120.968 -0.368 RESID 32 (L): HA 4.082 4.082 4.333 -0.251 RESID 32 (L): C 176.300 176.300 178.858 -2.558 RESID 32 (L): CA 55.410 55.410 57.380 -1.970 RESID 32 (L): CB 39.970 39.970 42.010 -2.040 RESID 32 (L): H 8.699 8.699 7.813 0.886 RESID 33 (G): N 105.600 105.600 104.306 1.294 RESID 33 (G): C 172.500 172.500 176.075 -3.575 RESID 33 (G): CA 45.720 45.720 47.520 -1.800 RESID 33 (G): H 8.616 8.616 8.834 -0.218 RESID 34 (T): N 118.000 118.000 119.433 -1.433 RESID 34 (T): HA 3.913 3.913 3.965 -0.052 RESID 34 (T): C 174.500 174.500 176.371 -1.871 RESID 34 (T): CA 64.250 64.250 66.520 -2.270 RESID 34 (T): CB 66.100 66.100 68.627 -2.527 RESID 34 (T): H 7.867 7.867 7.458 0.409 RESID 35 (V): N 122.100 122.100 121.375 0.725 RESID 35 (V): HA 3.458 3.458 3.624 -0.166 RESID 35 (V): C 176.500 176.500 177.012 -0.512 RESID 35 (V): CA 63.630 63.630 66.017 -2.387 RESID 35 (V): CB 28.120 28.120 31.160 -3.039 RESID 35 (V): H 7.613 7.613 8.063 -0.450 RESID 36 (M): N 118.400 118.400 117.199 1.201 RESID 36 (M): HA 4.095 4.095 4.055 0.040 RESID 36 (M): C 176.500 176.500 177.798 -1.298 RESID 36 (M): CA 56.420 56.420 57.661 -1.241 RESID 36 (M): H 8.440 8.440 7.437 1.003 RESID 37 (R): N 119.000 119.000 117.765 1.235 RESID 37 (R): HA 4.801 4.801 4.054 0.747 RESID 37 (R): C 178.500 178.500 179.384 -0.884 RESID 37 (R): CA 56.420 56.420 59.191 -2.771 RESID 37 (R): H 8.474 8.474 8.018 0.456 RESID 38 (S): N 118.800 118.800 116.038 2.762 RESID 38 (S): HA 4.380 4.380 4.199 0.181 RESID 38 (S): C 172.200 172.200 176.092 -3.892 RESID 38 (S): CA 58.930 58.930 61.120 -2.191 RESID 38 (S): CB 60.200 60.200 62.937 -2.737 RESID 38 (S): H 7.899 7.899 7.920 -0.021 RESID 39 (L): N 120.600 120.600 118.135 2.465 RESID 39 (L): HA 4.495 4.495 4.571 -0.076 RESID 39 (L): C 174.800 174.800 177.763 -2.963 RESID 39 (L): CA 51.930 51.930 53.930 -2.000 RESID 39 (L): H 7.364 7.364 7.442 -0.078 RESID 40 (G): N 106.800 106.800 109.296 -2.496 RESID 40 (G): C 171.700 171.700 174.320 -2.620 RESID 40 (G): CA 42.970 42.970 46.566 -3.596 RESID 40 (G): H 7.862 7.862 8.093 -0.231 RESID 41 (Q): N 118.400 118.400 122.760 -4.360 RESID 41 (Q): HA 4.480 4.480 4.454 0.026 RESID 41 (Q): C 171.400 171.400 173.363 -1.963 RESID 41 (Q): CA 51.890 51.890 55.324 -3.434 RESID 41 (Q): CB 28.080 28.080 31.515 -3.435 RESID 41 (Q): H 7.788 7.788 8.583 -0.795 RESID 42 (N): N 116.300 116.300 122.684 -6.384 RESID 42 (N): HA 5.193 5.193 5.357 -0.164 RESID 42 (N): CA 48.620 48.620 49.544 -0.924 RESID 42 (N): H 8.665 8.665 8.347 0.318 RESID 43 (P): HA 4.735 4.735 4.057 0.678 RESID 43 (P): C 175.100 175.100 178.595 -3.495 RESID 43 (P): CA 59.780 59.780 65.845 -6.065 RESID 43 (P): CB 29.390 29.390 31.652 -2.262 RESID 44 (T): N 112.900 112.900 113.069 -0.169 RESID 44 (T): HA 4.707 4.707 3.961 0.746 RESID 44 (T): C 172.600 172.600 176.821 -4.221 RESID 44 (T): CA 57.830 57.830 66.639 -8.809 RESID 44 (T): CB 68.490 68.490 68.339 0.151 RESID 44 (T): H 8.702 8.702 7.928 0.774 RESID 45 (E): N 120.800 120.800 120.185 0.615 RESID 45 (E): HA 3.975 3.975 4.296 -0.321 RESID 45 (E): C 176.300 176.300 178.407 -2.107 RESID 45 (E): CA 57.460 57.460 58.281 -0.821 RESID 45 (E): CB 26.420 26.420 29.574 -3.154 RESID 45 (E): H 8.789 8.789 8.574 0.215 RESID 46 (A): N 120.700 120.700 123.930 -3.230 RESID 46 (A): HA 4.089 4.089 4.018 0.071 RESID 46 (A): C 177.700 177.700 179.530 -1.830 RESID 46 (A): CA 52.410 52.410 55.370 -2.960 RESID 46 (A): CB 15.650 15.650 18.026 -2.376 RESID 46 (A): H 8.241 8.241 8.226 0.015 RESID 47 (E): N 118.900 118.900 118.083 0.817 RESID 47 (E): HA 4.002 4.002 4.149 -0.146 RESID 47 (E): C 177.500 177.500 179.339 -1.839 RESID 47 (E): CA 56.410 56.410 58.725 -2.315 RESID 47 (E): CB 27.060 27.060 29.672 -2.612 RESID 47 (E): H 7.682 7.682 7.927 -0.245 RESID 48 (L): N 120.600 120.600 119.946 0.654 RESID 48 (L): HA 4.061 4.061 4.012 0.049 RESID 48 (L): C 175.900 175.900 178.648 -2.748 RESID 48 (L): CA 55.270 55.270 57.093 -1.823 RESID 48 (L): CB 39.740 39.740 41.404 -1.664 RESID 48 (L): H 8.169 8.169 7.475 0.694 RESID 49 (Q): N 118.200 118.200 119.910 -1.710 RESID 49 (Q): HA 3.827 3.827 3.844 -0.017 RESID 49 (Q): C 175.900 175.900 178.046 -2.146 RESID 49 (Q): CA 55.970 55.970 59.222 -3.252 RESID 49 (Q): CB 25.520 25.520 27.862 -2.342 RESID 49 (Q): H 8.179 8.179 8.197 -0.018 RESID 50 (D): N 119.900 119.900 118.774 1.126 RESID 50 (D): HA 4.383 4.383 4.446 -0.063 RESID 50 (D): C 175.900 175.900 178.212 -2.312 RESID 50 (D): CA 54.950 54.950 56.868 -1.918 RESID 50 (D): CB 37.790 37.790 40.824 -3.034 RESID 50 (D): H 8.037 8.037 7.630 0.407 RESID 51 (M): N 119.300 119.300 120.708 -1.408 RESID 51 (M): HA 4.028 4.028 4.095 -0.067 RESID 51 (M): C 176.200 176.200 178.164 -1.964 RESID 51 (M): CA 56.710 56.710 59.170 -2.460 RESID 51 (M): CB 30.570 30.570 32.731 -2.161 RESID 51 (M): H 7.855 7.855 7.321 0.534 RESID 52 (I): N 118.200 118.200 119.400 -1.200 RESID 52 (I): HA 3.489 3.489 3.506 -0.017 RESID 52 (I): C 175.100 175.100 177.874 -2.774 RESID 52 (I): CA 62.220 62.220 65.789 -3.569 RESID 52 (I): CB 39.330 39.330 37.754 1.577 RESID 52 (I): H 7.701 7.701 8.861 -1.160 RESID 53 (N): N 117.700 117.700 117.773 -0.073 RESID 53 (N): HA 4.361 4.361 4.353 0.008 RESID 53 (N): C 174.800 174.800 177.478 -2.678 RESID 53 (N): CA 53.290 53.290 56.613 -3.323 RESID 53 (N): CB 35.440 35.440 38.266 -2.825 RESID 53 (N): H 8.529 8.529 7.869 0.660 RESID 54 (E): N 116.400 116.400 120.818 -4.418 RESID 54 (E): HA 4.021 4.021 4.055 -0.034 RESID 54 (E): C 175.000 175.000 178.370 -3.370 RESID 54 (E): CA 56.240 56.240 59.325 -3.085 RESID 54 (E): CB 27.830 27.830 29.805 -1.975 RESID 54 (E): H 7.573 7.573 7.908 -0.335 RESID 55 (V): N 108.400 108.400 118.589 -10.189 RESID 55 (V): HA 4.446 4.446 3.882 0.564 RESID 55 (V): C 173.100 173.100 177.513 -4.413 RESID 55 (V): CA 58.090 58.090 65.177 -7.087 RESID 55 (V): H 7.204 7.204 7.737 -0.533 RESID 56 (D): N 126.900 126.900 119.451 7.449 RESID 56 (D): HA 4.638 4.638 4.537 0.101 RESID 56 (D): CA 51.050 51.050 54.925 -3.875 RESID 56 (D): CB 37.480 37.480 41.002 -3.522 RESID 56 (D): H 7.649 7.649 8.131 -0.482 RESID 57 (A): N 131.900 131.900 121.312 10.588 RESID 57 (A): HA 4.182 4.182 4.207 -0.025 RESID 57 (A): C 176.000 176.000 177.646 -1.646 RESID 57 (A): CA 51.690 51.690 53.249 -1.559 RESID 57 (A): CB 16.900 16.900 18.071 -1.171 RESID 57 (A): H 8.458 8.458 7.904 0.554 RESID 58 (D): N 113.800 113.800 118.100 -4.300 RESID 58 (D): HA 4.611 4.611 4.427 0.184 RESID 58 (D): C 175.200 175.200 176.933 -1.733 RESID 58 (D): CA 50.040 50.040 55.224 -5.184 RESID 58 (D): CB 37.200 37.200 40.615 -3.415 RESID 58 (D): H 8.125 8.125 7.741 0.384 RESID 59 (G): N 108.400 108.400 106.620 1.780 RESID 59 (G): C 172.500 172.500 173.313 -0.813 RESID 59 (G): CA 44.660 44.660 45.254 -0.594 RESID 59 (G): H 7.550 7.550 7.810 -0.260 RESID 60 (N): N 120.600 120.600 117.030 3.570 RESID 60 (N): HA 4.487 4.487 4.732 -0.245 RESID 60 (N): C 174.800 174.800 174.794 0.006 RESID 60 (N): CA 51.180 51.180 52.684 -1.504 RESID 60 (N): CB 37.840 37.840 39.550 -1.710 RESID 60 (N): H 8.356 8.356 8.160 0.196 RESID 61 (G): N 113.300 113.300 107.037 6.263 RESID 61 (G): C 171.100 171.100 173.790 -2.690 RESID 61 (G): CA 42.830 42.830 45.682 -2.852 RESID 61 (G): H 10.610 10.610 8.736 1.874 RESID 62 (T): N 112.900 112.900 112.268 0.632 RESID 62 (T): HA 4.756 4.756 5.219 -0.463 RESID 62 (T): C 170.500 170.500 173.436 -2.936 RESID 62 (T): CA 57.050 57.050 59.578 -2.528 RESID 62 (T): CB 69.100 69.100 72.079 -2.979 RESID 62 (T): H 8.111 8.111 7.682 0.429 RESID 63 (I): N 123.900 123.900 124.774 -0.874 RESID 63 (I): HA 5.152 5.152 4.292 0.860 RESID 63 (I): C 172.900 172.900 174.819 -1.919 RESID 63 (I): CA 57.360 57.360 60.353 -2.994 RESID 63 (I): CB 36.860 36.860 41.400 -4.540 RESID 63 (I): H 8.905 8.905 8.869 0.036 RESID 64 (D): N 128.200 128.200 126.970 1.230 RESID 64 (D): HA 5.342 5.342 4.615 0.727 RESID 64 (D): C 173.700 173.700 177.182 -3.482 RESID 64 (D): CA 49.470 49.470 55.242 -5.772 RESID 64 (D): CB 39.650 39.650 41.397 -1.747 RESID 64 (D): H 8.778 8.778 8.683 0.095 RESID 65 (F): N 118.700 118.700 119.881 -1.181 RESID 65 (F): CA 61.020 61.020 62.993 -1.973 RESID 65 (F): H 8.903 8.903 8.943 -0.040 RESID 66 (P): C 177.400 177.400 178.902 -1.502 RESID 66 (P): CA 63.960 63.960 66.482 -2.522 RESID 66 (P): CB 28.060 28.060 31.361 -3.301 RESID 67 (E): N 117.600 117.600 117.609 -0.009 RESID 67 (E): C 176.100 176.100 178.888 -2.788 RESID 67 (E): CA 56.070 56.070 59.393 -3.323 RESID 67 (E): CB 26.750 26.750 29.244 -2.494 RESID 67 (E): H 7.894 7.894 8.740 -0.846 RESID 68 (F): N 123.500 123.500 121.969 1.531 RESID 68 (F): C 174.400 174.400 177.029 -2.629 RESID 68 (F): CA 58.610 58.610 61.707 -3.097 RESID 68 (F): CB 37.520 37.520 39.028 -1.508 RESID 68 (F): H 8.826 8.826 7.772 1.054 RESID 69 (L): N 119.000 119.000 118.818 0.182 RESID 69 (L): HA 3.334 3.334 3.889 -0.554 RESID 69 (L): C 176.600 176.600 178.975 -2.375 RESID 69 (L): CA 55.350 55.350 58.333 -2.983 RESID 69 (L): CB 38.180 38.180 41.648 -3.468 RESID 69 (L): H 8.321 8.321 8.545 -0.224 RESID 70 (T): N 115.500 115.500 115.271 0.229 RESID 70 (T): HA 4.317 4.317 3.926 0.391 RESID 70 (T): C 173.400 173.400 176.349 -2.949 RESID 70 (T): CA 63.720 63.720 66.847 -3.127 RESID 70 (T): CB 65.630 65.630 68.651 -3.021 RESID 70 (T): H 7.476 7.476 7.733 -0.257 RESID 71 (M): N 121.700 121.700 121.505 0.195 RESID 71 (M): HA 3.758 3.758 3.982 -0.224 RESID 71 (M): C 175.600 175.600 177.724 -2.124 RESID 71 (M): CA 56.370 56.370 59.213 -2.843 RESID 71 (M): CB 30.590 30.590 32.620 -2.030 RESID 71 (M): H 7.774 7.774 8.519 -0.745 RESID 72 (M): N 116.900 116.900 117.158 -0.258 RESID 72 (M): HA 3.993 3.993 3.981 0.012 RESID 72 (M): C 175.900 175.900 178.287 -2.387 RESID 72 (M): CA 53.200 53.200 57.277 -4.077 RESID 72 (M): CB 28.520 28.520 30.955 -2.435 RESID 72 (M): H 8.082 8.082 8.172 -0.090 RESID 73 (A): N 122.300 122.300 122.304 -0.004 RESID 73 (A): HA 4.074 4.074 3.919 0.155 RESID 73 (A): C 177.200 177.200 179.041 -1.841 RESID 73 (A): CA 51.970 51.970 55.012 -3.042 RESID 73 (A): CB 15.740 15.740 18.331 -2.591 RESID 73 (A): H 8.149 8.149 7.799 0.350 RESID 74 (R): N 116.600 116.600 116.622 -0.022 RESID 74 (R): C 175.200 175.200 178.378 -3.178 RESID 74 (R): CA 55.560 55.560 58.689 -3.129 RESID 74 (R): CB 27.650 27.650 30.334 -2.684 RESID 74 (R): H 7.564 7.564 7.623 -0.059 RESID 75 (K): N 118.800 118.800 117.229 1.571 RESID 75 (K): HA 4.195 4.195 4.139 0.056 RESID 75 (K): C 175.100 175.100 177.700 -2.600 RESID 75 (K): CA 54.730 54.730 57.568 -2.838 RESID 75 (K): H 7.668 7.668 7.878 -0.210 RESID 76 (M): N 118.300 118.300 117.701 0.599 RESID 76 (M): HA 4.331 4.331 4.482 -0.151 RESID 76 (M): C 173.900 173.900 175.227 -1.327 RESID 76 (M): CA 54.010 54.010 53.401 0.609 RESID 76 (M): H 7.861 7.861 7.968 -0.107 RESID 77 (K): N 120.200 120.200 124.951 -4.751 RESID 77 (K): HA 4.298 4.298 4.378 -0.080 RESID 77 (K): C 173.800 173.800 176.766 -2.966 RESID 77 (K): CA 54.070 54.070 55.770 -1.700 RESID 77 (K): CB 30.370 30.370 33.794 -3.424 RESID 77 (K): H 7.797 7.797 8.436 -0.639 RESID 78 (D): N 121.400 121.400 124.647 -3.247 RESID 78 (D): HA 4.673 4.673 4.397 0.276 RESID 78 (D): C 173.900 173.900 177.793 -3.893 RESID 78 (D): CA 51.900 51.900 54.968 -3.068 RESID 78 (D): CB 38.510 38.510 41.430 -2.920 RESID 78 (D): H 8.191 8.191 8.606 -0.415 RESID 79 (T): N 114.600 114.600 110.939 3.661 RESID 79 (T): HA 4.263 4.263 4.080 0.183 RESID 79 (T): C 171.900 171.900 175.936 -4.036 RESID 79 (T): CA 59.510 59.510 65.504 -5.994 RESID 79 (T): CB 67.090 67.090 68.766 -1.676 RESID 79 (T): H 8.063 8.063 8.419 -0.356 RESID 80 (D): N 123.100 123.100 122.532 0.568 RESID 80 (D): HA 4.712 4.712 4.485 0.227 RESID 80 (D): C 173.900 173.900 178.039 -4.139 RESID 80 (D): CA 51.900 51.900 56.807 -4.907 RESID 80 (D): CB 38.670 38.670 40.023 -1.353 RESID 80 (D): H 8.423 8.423 8.660 -0.237 RESID 81 (S): N 116.900 116.900 116.402 0.498 RESID 81 (S): HA 4.498 4.498 4.102 0.396 RESID 81 (S): C 172.700 172.700 175.784 -3.084 RESID 81 (S): CA 56.360 56.360 60.648 -4.288 RESID 81 (S): CB 61.310 61.310 63.044 -1.734 RESID 81 (S): H 8.357 8.357 7.607 0.750 RESID 82 (E): N 122.800 122.800 122.760 0.040 RESID 82 (E): HA 4.128 4.128 3.847 0.281 RESID 82 (E): C 175.300 175.300 178.903 -3.603 RESID 82 (E): CA 56.270 56.270 59.852 -3.583 RESID 82 (E): CB 26.750 26.750 29.491 -2.741 RESID 82 (E): H 8.532 8.532 7.838 0.694 RESID 83 (E): N 119.400 119.400 117.327 2.073 RESID 83 (E): HA 4.034 4.034 4.155 -0.121 RESID 83 (E): C 176.000 176.000 178.918 -2.918 RESID 83 (E): CA 57.070 57.070 58.977 -1.907 RESID 83 (E): H 8.365 8.365 7.685 0.680 RESID 84 (E): N 118.700 118.700 119.426 -0.726 RESID 84 (E): HA 4.147 4.147 4.131 0.016 RESID 84 (E): C 177.000 177.000 179.403 -2.403 RESID 84 (E): CA 56.670 56.670 58.654 -1.984 RESID 84 (E): CB 26.800 26.800 29.581 -2.781 RESID 84 (E): H 8.073 8.073 7.666 0.407 RESID 85 (I): N 122.200 122.200 118.817 3.383 RESID 85 (I): HA 3.994 3.994 3.778 0.216 RESID 85 (I): C 175.300 175.300 177.467 -2.167 RESID 85 (I): CA 62.130 62.130 64.236 -2.106 RESID 85 (I): CB 34.500 34.500 37.544 -3.044 RESID 85 (I): H 8.043 8.043 8.966 -0.923 RESID 86 (R): N 121.700 121.700 119.798 1.902 RESID 86 (R): C 176.700 176.700 178.701 -2.001 RESID 86 (R): CA 57.360 57.360 59.470 -2.110 RESID 86 (R): CB 27.050 27.050 29.377 -2.327 RESID 86 (R): H 8.415 8.415 8.247 0.168 RESID 87 (E): N 118.600 118.600 119.682 -1.082 RESID 87 (E): HA 4.109 4.109 4.134 -0.025 RESID 87 (E): C 175.900 175.900 177.869 -1.969 RESID 87 (E): CA 56.430 56.430 58.942 -2.512 RESID 87 (E): CB 26.550 26.550 29.231 -2.681 RESID 87 (E): H 8.056 8.056 7.820 0.236 RESID 88 (A): N 122.000 122.000 121.005 0.995 RESID 88 (A): HA 4.218 4.218 4.158 0.060 RESID 88 (A): C 176.600 176.600 179.237 -2.637 RESID 88 (A): CA 52.450 52.450 54.402 -1.952 RESID 88 (A): CB 15.300 15.300 18.001 -2.701 RESID 88 (A): H 7.934 7.934 7.536 0.398 RESID 89 (F): N 118.900 118.900 120.496 -1.596 RESID 89 (F): HA 3.151 3.151 4.233 -1.082 RESID 89 (F): C 173.800 173.800 177.142 -3.342 RESID 89 (F): CA 59.500 59.500 61.500 -2.000 RESID 89 (F): CB 36.370 36.370 38.981 -2.611 RESID 89 (F): H 8.537 8.537 7.867 0.670 RESID 90 (R): N 115.600 115.600 119.161 -3.561 RESID 90 (R): HA 3.864 3.864 3.833 0.031 RESID 90 (R): C 175.500 175.500 178.210 -2.710 RESID 90 (R): CA 56.110 56.110 59.135 -3.025 RESID 90 (R): CB 27.650 27.650 30.114 -2.464 RESID 90 (R): H 7.656 7.656 7.640 0.016 RESID 91 (V): N 118.300 118.300 118.632 -0.332 RESID 91 (V): HA 3.487 3.487 3.676 -0.189 RESID 91 (V): C 174.700 174.700 177.937 -3.237 RESID 91 (V): CA 63.010 63.010 66.263 -3.253 RESID 91 (V): H 7.496 7.496 7.362 0.134 RESID 92 (F): N 116.300 116.300 118.436 -2.136 RESID 92 (F): C 174.300 174.300 176.044 -1.744 RESID 92 (F): CA 57.410 57.410 60.394 -2.983 RESID 92 (F): CB 37.620 37.620 39.850 -2.230 RESID 92 (F): H 7.460 7.460 8.243 -0.783 RESID 93 (D): N 116.900 116.900 117.023 -0.123 RESID 93 (D): HA 4.504 4.504 4.713 -0.209 RESID 93 (D): C 174.900 174.900 175.667 -0.767 RESID 93 (D): CA 49.540 49.540 52.666 -3.126 RESID 93 (D): H 7.821 7.821 8.035 -0.214 RESID 94 (K): N 125.900 125.900 124.269 1.631 RESID 94 (K): HA 3.888 3.888 4.084 -0.196 RESID 94 (K): C 175.700 175.700 177.373 -1.673 RESID 94 (K): CA 56.410 56.410 58.610 -2.200 RESID 94 (K): CB 30.170 30.170 32.542 -2.372 RESID 94 (K): H 7.689 7.689 8.481 -0.792 RESID 95 (D): N 114.000 114.000 115.672 -1.672 RESID 95 (D): HA 4.554 4.554 4.378 0.176 RESID 95 (D): C 175.100 175.100 177.972 -2.872 RESID 95 (D): CA 50.320 50.320 55.100 -4.780 RESID 95 (D): CB 36.990 36.990 40.785 -3.796 RESID 95 (D): H 8.179 8.179 8.154 0.025 RESID 96 (G): N 109.300 109.300 110.121 -0.821 RESID 96 (G): C 172.500 172.500 175.443 -2.943 RESID 96 (G): CA 44.500 44.500 46.874 -2.374 RESID 96 (G): H 7.765 7.765 8.056 -0.291 RESID 97 (N): N 119.600 119.600 123.135 -3.535 RESID 97 (N): HA 4.644 4.644 4.457 0.187 RESID 97 (N): C 173.400 173.400 175.177 -1.777 RESID 97 (N): CA 50.070 50.070 54.549 -4.479 RESID 97 (N): CB 35.520 35.520 38.863 -3.343 RESID 97 (N): H 8.302 8.302 8.594 -0.292 RESID 98 (G): N 113.000 113.000 105.546 7.454 RESID 98 (G): C 169.800 169.800 172.286 -2.486 RESID 98 (G): CA 42.510 42.510 43.816 -1.306 RESID 98 (G): H 10.620 10.620 7.436 3.184 RESID 99 (Y): N 115.900 115.900 117.873 -1.973 RESID 99 (Y): HA 5.036 5.036 4.698 0.338 RESID 99 (Y): C 171.900 171.900 175.838 -3.938 RESID 99 (Y): CA 53.390 53.390 57.197 -3.807 RESID 99 (Y): CB 40.530 40.530 41.458 -0.928 RESID 99 (Y): H 7.597 7.597 8.010 -0.413 RESID 100 (I): N 127.400 127.400 123.725 3.675 RESID 100 (I): HA 4.779 4.779 4.429 0.350 RESID 100 (I): C 172.900 172.900 176.037 -3.137 RESID 100 (I): CA 57.660 57.660 60.850 -3.190 RESID 100 (I): CB 35.950 35.950 38.797 -2.847 RESID 100 (I): H 10.120 10.120 8.327 1.793 RESID 101 (S): N 123.800 123.800 123.039 0.761 RESID 101 (S): C 172.600 172.600 175.750 -3.150 RESID 101 (S): CA 53.180 53.180 56.845 -3.665 RESID 101 (S): CB 63.970 63.970 65.043 -1.073 RESID 101 (S): H 8.944 8.944 8.523 0.421 RESID 102 (A): N 122.900 122.900 123.917 -1.017 RESID 102 (A): HA 3.914 3.914 4.019 -0.105 RESID 102 (A): C 176.700 176.700 178.939 -2.239 RESID 102 (A): CA 53.300 53.300 55.409 -2.109 RESID 102 (A): CB 15.450 15.450 18.345 -2.895 RESID 102 (A): H 9.178 9.178 9.008 0.170 RESID 103 (A): N 118.400 118.400 120.556 -2.156 RESID 103 (A): C 178.700 178.700 179.697 -0.997 RESID 103 (A): CA 52.550 52.550 55.087 -2.537 RESID 103 (A): CB 15.880 15.880 18.318 -2.438 RESID 103 (A): H 8.205 8.205 8.343 -0.138 RESID 104 (E): N 119.700 119.700 118.498 1.202 RESID 104 (E): C 176.600 176.600 179.000 -2.400 RESID 104 (E): CA 56.640 56.640 58.857 -2.217 RESID 104 (E): CB 26.640 26.640 29.636 -2.996 RESID 104 (E): H 7.835 7.835 7.644 0.191 RESID 105 (L): N 121.000 121.000 121.237 -0.237 RESID 105 (L): HA 4.099 4.099 4.084 0.015 RESID 105 (L): C 175.800 175.800 178.108 -2.308 RESID 105 (L): CA 55.660 55.660 57.652 -1.992 RESID 105 (L): CB 34.560 34.560 41.970 -7.410 RESID 105 (L): H 8.571 8.571 8.293 0.278 RESID 106 (R): N 117.500 117.500 118.910 -1.410 RESID 106 (R): C 176.000 176.000 177.935 -1.935 RESID 106 (R): CA 57.230 57.230 60.505 -3.275 RESID 106 (R): H 8.522 8.522 8.394 0.128 RESID 107 (H): N 119.000 119.000 117.255 1.745 RESID 107 (H): HA 4.286 4.286 4.338 -0.052 RESID 107 (H): C 174.900 174.900 177.506 -2.606 RESID 107 (H): CA 57.090 57.090 59.607 -2.517 RESID 107 (H): H 7.889 7.889 7.912 -0.023 RESID 108 (V): N 118.900 118.900 120.168 -1.268 RESID 108 (V): HA 3.485 3.485 3.701 -0.216 RESID 108 (V): C 175.400 175.400 178.150 -2.750 RESID 108 (V): CA 63.520 63.520 66.741 -3.221 RESID 108 (V): CB 29.200 29.200 31.472 -2.272 RESID 108 (V): H 7.958 7.958 7.537 0.421 RESID 109 (M): N 116.400 116.400 117.993 -1.593 RESID 109 (M): HA 4.331 4.331 4.231 0.100 RESID 109 (M): C 176.000 176.000 178.724 -2.724 RESID 109 (M): CA 54.910 54.910 57.876 -2.966 RESID 109 (M): CB 28.750 28.750 31.381 -2.631 RESID 109 (M): H 8.247 8.247 8.455 -0.208 RESID 110 (T): N 114.900 114.900 115.244 -0.344 RESID 110 (T): HA 4.152 4.152 4.065 0.087 RESID 110 (T): C 175.000 175.000 175.752 -0.752 RESID 110 (T): CA 63.270 63.270 66.125 -2.855 RESID 110 (T): CB 66.230 66.230 68.222 -1.992 RESID 110 (T): H 8.125 8.125 8.013 0.112 RESID 111 (N): N 122.200 122.200 118.218 3.982 RESID 111 (N): HA 4.437 4.437 4.450 -0.013 RESID 111 (N): C 173.700 173.700 177.528 -3.828 RESID 111 (N): CA 53.070 53.070 55.441 -2.371 RESID 111 (N): CB 35.820 35.820 38.870 -3.050 RESID 111 (N): H 7.867 7.867 7.659 0.208 RESID 112 (L): N 119.100 119.100 119.840 -0.740 RESID 112 (L): HA 4.333 4.333 4.099 0.234 RESID 112 (L): C 174.700 174.700 176.714 -2.014 RESID 112 (L): CA 52.760 52.760 56.494 -3.734 RESID 112 (L): CB 39.450 39.450 42.789 -3.339 RESID 112 (L): H 7.850 7.850 7.408 0.442 RESID 113 (G): N 106.800 106.800 104.270 2.530 RESID 113 (G): C 171.700 171.700 172.178 -0.478 RESID 113 (G): CA 42.790 42.790 45.155 -2.365 RESID 113 (G): H 7.830 7.830 7.467 0.363 RESID 114 (E): N 120.600 120.600 119.484 1.116 RESID 114 (E): HA 4.400 4.400 4.653 -0.253 RESID 114 (E): C 172.800 172.800 177.181 -4.381 RESID 114 (E): CA 52.670 52.670 56.120 -3.450 RESID 114 (E): CB 27.960 27.960 30.520 -2.560 RESID 114 (E): H 7.914 7.914 8.663 -0.749 RESID 115 (K): N 124.000 124.000 120.094 3.906 RESID 115 (K): HA 4.357 4.357 4.098 0.259 RESID 115 (K): C 173.000 173.000 176.256 -3.256 RESID 115 (K): CA 53.020 53.020 58.549 -5.529 RESID 115 (K): CB 29.410 29.410 32.714 -3.304 RESID 115 (K): H 8.505 8.505 8.471 0.034 RESID 116 (L): N 125.000 125.000 116.201 8.799 RESID 116 (L): HA 4.759 4.759 4.553 0.206 RESID 116 (L): C 175.300 175.300 176.593 -1.293 RESID 116 (L): CA 51.420 51.420 52.657 -1.237 RESID 116 (L): CB 42.110 42.110 44.213 -2.103 RESID 116 (L): H 8.076 8.076 7.550 0.526 RESID 117 (T): N 114.500 114.500 110.659 3.841 RESID 117 (T): HA 4.453 4.453 4.222 0.231 RESID 117 (T): C 172.800 172.800 174.484 -1.684 RESID 117 (T): CA 57.970 57.970 62.100 -4.130 RESID 117 (T): CB 68.610 68.610 69.851 -1.241 RESID 117 (T): H 9.116 9.116 8.360 0.756 RESID 118 (D): N 121.000 121.000 119.284 1.716 RESID 118 (D): HA 4.196 4.196 4.634 -0.438 RESID 118 (D): C 175.900 175.900 177.596 -1.696 RESID 118 (D): CA 55.360 55.360 56.289 -0.929 RESID 118 (D): CB 37.110 37.110 40.954 -3.844 RESID 118 (D): H 8.847 8.847 8.658 0.189 RESID 119 (E): N 119.100 119.100 119.343 -0.243 RESID 119 (E): HA 4.070 4.070 4.450 -0.380 RESID 119 (E): C 176.500 176.500 177.541 -1.041 RESID 119 (E): CA 57.280 57.280 58.659 -1.379 RESID 119 (E): CB 26.430 26.430 29.621 -3.191 RESID 119 (E): H 8.626 8.626 8.451 0.175 RESID 120 (E): N 120.500 120.500 118.633 1.867 RESID 120 (E): HA 3.990 3.990 4.063 -0.073 RESID 120 (E): C 177.400 177.400 178.672 -1.272 RESID 120 (E): CA 56.590 56.590 59.394 -2.804 RESID 120 (E): CB 27.790 27.790 28.105 -0.315 RESID 120 (E): H 7.724 7.724 8.853 -1.129 RESID 121 (V): N 121.100 121.100 115.192 5.908 RESID 121 (V): HA 3.587 3.587 3.771 -0.184 RESID 121 (V): C 174.600 174.600 177.799 -3.199 RESID 121 (V): CA 64.310 64.310 65.516 -1.206 RESID 121 (V): CB 28.380 28.380 31.209 -2.829 RESID 121 (V): H 8.062 8.062 8.044 0.018 RESID 122 (D): N 119.600 119.600 121.372 -1.772 RESID 122 (D): HA 4.309 4.309 4.373 -0.064 RESID 122 (D): C 176.500 176.500 178.188 -1.688 RESID 122 (D): CA 55.000 55.000 57.308 -2.308 RESID 122 (D): CB 37.900 37.900 40.270 -2.370 RESID 122 (D): H 8.007 8.007 7.730 0.277 RESID 123 (E): N 119.300 119.300 117.853 1.447 RESID 123 (E): HA 3.998 3.998 4.273 -0.275 RESID 123 (E): C 175.400 175.400 178.339 -2.939 RESID 123 (E): CA 56.660 56.660 57.939 -1.279 RESID 123 (E): CB 26.790 26.790 30.389 -3.599 RESID 123 (E): H 7.967 7.967 8.361 -0.394 RESID 124 (M): N 119.600 119.600 120.942 -1.342 RESID 124 (M): HA 4.033 4.033 4.275 -0.242 RESID 124 (M): C 176.500 176.500 178.464 -1.964 RESID 124 (M): CA 56.970 56.970 58.213 -1.243 RESID 124 (M): CB 30.470 30.470 32.467 -1.997 RESID 124 (M): H 7.789 7.789 8.513 -0.724 RESID 125 (I): N 118.500 118.500 116.648 1.852 RESID 125 (I): HA 3.499 3.499 3.770 -0.271 RESID 125 (I): C 174.600 174.600 177.434 -2.834 RESID 125 (I): CA 61.190 61.190 63.760 -2.570 RESID 125 (I): CB 33.510 33.510 37.502 -3.992 RESID 125 (I): H 7.940 7.940 7.746 0.194 RESID 126 (R): N 118.300 118.300 119.723 -1.423 RESID 126 (R): HA 4.008 4.008 4.047 -0.039 RESID 126 (R): C 176.800 176.800 178.282 -1.482 RESID 126 (R): CA 57.100 57.100 59.394 -2.294 RESID 126 (R): CB 27.570 27.570 30.337 -2.767 RESID 126 (R): H 8.168 8.168 7.241 0.927 RESID 127 (E): N 116.300 116.300 119.492 -3.192 RESID 127 (E): HA 3.983 3.983 4.202 -0.219 RESID 127 (E): C 174.700 174.700 177.493 -2.793 RESID 127 (E): CA 55.880 55.880 58.271 -2.391 RESID 127 (E): CB 26.940 26.940 29.596 -2.655 RESID 127 (E): H 7.918 7.918 7.975 -0.057 RESID 128 (A): N 119.100 119.100 119.968 -0.868 RESID 128 (A): HA 4.418 4.418 4.032 0.386 RESID 128 (A): CA 49.510 49.510 53.676 -4.166 RESID 128 (A): CB 18.740 18.740 18.838 -0.098 RESID 128 (A): H 7.354 7.354 7.635 -0.281 RESID 129 (D): N 117.400 117.400 117.637 -0.237 RESID 129 (D): HA 4.502 4.502 4.660 -0.158 RESID 129 (D): C 173.400 173.400 176.988 -3.588 RESID 129 (D): CA 51.410 51.410 53.079 -1.669 RESID 129 (D): CB 37.700 37.700 41.911 -4.211 RESID 129 (D): H 7.871 7.871 7.671 0.200 RESID 130 (I): N 128.000 128.000 121.367 6.633 RESID 130 (I): HA 3.917 3.917 3.952 -0.035 RESID 130 (I): C 175.300 175.300 176.430 -1.130 RESID 130 (I): CA 60.710 60.710 62.429 -1.719 RESID 130 (I): CB 35.810 35.810 37.461 -1.651 RESID 130 (I): H 8.384 8.384 8.487 -0.103 RESID 131 (D): N 116.800 116.800 121.895 -5.095 RESID 131 (D): HA 4.550 4.550 4.518 0.032 RESID 131 (D): C 175.600 175.600 177.562 -1.962 RESID 131 (D): CA 51.220 51.220 55.854 -4.634 RESID 131 (D): CB 37.230 37.230 41.142 -3.912 RESID 131 (D): H 8.281 8.281 7.845 0.436 RESID 132 (G): N 108.500 108.500 106.700 1.800 RESID 132 (G): C 172.600 172.600 174.872 -2.272 RESID 132 (G): CA 44.850 44.850 46.095 -1.245 RESID 132 (G): H 7.575 7.575 8.856 -1.281 RESID 133 (D): N 120.800 120.800 119.241 1.559 RESID 133 (D): HA 4.464 4.464 4.586 -0.122 RESID 133 (D): C 174.900 174.900 177.152 -2.252 RESID 133 (D): CA 50.990 50.990 53.079 -2.089 RESID 133 (D): CB 37.590 37.590 40.660 -3.070 RESID 133 (D): H 8.326 8.326 8.007 0.319 RESID 134 (G): N 112.900 112.900 109.094 3.806 RESID 134 (G): C 170.200 170.200 172.845 -2.645 RESID 134 (G): CA 43.050 43.050 45.437 -2.387 RESID 134 (G): H 10.310 10.310 7.748 2.562 RESID 135 (Q): N 115.400 115.400 120.845 -5.445 RESID 135 (Q): HA 4.860 4.860 4.752 0.108 RESID 135 (Q): C 172.100 172.100 173.623 -1.523 RESID 135 (Q): CA 50.530 50.530 54.415 -3.885 RESID 135 (Q): CB 30.020 30.020 32.939 -2.919 RESID 135 (Q): H 7.937 7.937 8.108 -0.171 RESID 136 (V): N 125.500 125.500 121.878 3.622 RESID 136 (V): HA 5.190 5.190 4.604 0.586 RESID 136 (V): C 173.200 173.200 174.596 -1.396 RESID 136 (V): CA 59.100 59.100 60.748 -1.648 RESID 136 (V): CB 30.920 30.920 34.750 -3.830 RESID 136 (V): H 9.112 9.112 8.595 0.517 RESID 137 (N): N 129.000 129.000 122.970 6.030 RESID 137 (N): HA 5.232 5.232 5.279 -0.047 RESID 137 (N): C 172.200 172.200 174.833 -2.633 RESID 137 (N): CA 48.460 48.460 51.908 -3.448 RESID 137 (N): CB 35.690 35.690 41.779 -6.089 RESID 137 (N): H 9.509 9.509 7.877 1.632 RESID 138 (Y): N 118.400 118.400 122.867 -4.467 RESID 138 (Y): HA 3.424 3.424 4.405 -0.981 RESID 138 (Y): C 173.500 173.500 177.224 -3.724 RESID 138 (Y): CA 60.030 60.030 62.583 -2.553 RESID 138 (Y): H 8.420 8.420 9.232 -0.812 RESID 139 (E): N 118.400 118.400 118.177 0.223 RESID 139 (E): HA 3.641 3.641 3.746 -0.105 RESID 139 (E): C 177.900 177.900 178.992 -1.092 RESID 139 (E): CA 57.740 57.740 60.137 -2.397 RESID 139 (E): CB 26.390 26.390 28.619 -2.229 RESID 139 (E): H 8.066 8.066 8.969 -0.903 RESID 140 (E): N 119.900 119.900 119.102 0.798 RESID 140 (E): C 176.700 176.700 178.702 -2.002 RESID 140 (E): CA 55.900 55.900 59.068 -3.168 RESID 140 (E): CB 27.200 27.200 29.131 -1.931 RESID 140 (E): H 8.728 8.728 8.312 0.416 RESID 141 (F): N 124.600 124.600 119.710 4.890 RESID 141 (F): HA 3.984 3.984 4.124 -0.140 RESID 141 (F): C 174.200 174.200 177.688 -3.488 RESID 141 (F): CA 58.960 58.960 62.056 -3.096 RESID 141 (F): CB 37.270 37.270 38.509 -1.239 RESID 141 (F): H 8.920 8.920 7.753 1.167 RESID 142 (V): N 119.300 119.300 117.688 1.612 RESID 142 (V): HA 3.121 3.121 3.523 -0.402 RESID 142 (V): C 176.900 176.900 177.236 -0.336 RESID 142 (V): CA 64.430 64.430 65.963 -1.533 RESID 142 (V): H 8.536 8.536 7.377 1.159 RESID 143 (Q): N 118.200 118.200 116.483 1.717 RESID 143 (Q): HA 3.851 3.851 3.999 -0.148 RESID 143 (Q): C 175.300 175.300 177.555 -2.255 RESID 143 (Q): CA 56.260 56.260 57.476 -1.216 RESID 143 (Q): H 7.404 7.404 7.242 0.162 RESID 144 (M): N 119.400 119.400 117.492 1.908 RESID 144 (M): HA 4.107 4.107 4.108 -0.001 RESID 144 (M): C 175.400 175.400 176.682 -1.282 RESID 144 (M): CA 55.500 55.500 58.037 -2.537 RESID 144 (M): CB 30.460 30.460 33.362 -2.902 RESID 144 (M): H 7.878 7.878 7.769 0.109 RESID 145 (M): N 115.000 115.000 116.922 -1.922 RESID 145 (M): HA 4.281 4.281 4.583 -0.302 RESID 145 (M): C 174.900 174.900 174.569 0.331 RESID 145 (M): CA 52.740 52.740 55.657 -2.917 RESID 145 (M): H 7.852 7.852 7.521 0.331 RESID 146 (T): N 111.100 111.100 115.948 -4.848 RESID 146 (T): HA 4.306 4.306 4.474 -0.168 RESID 146 (T): C 171.600 171.600 173.861 -2.261 RESID 146 (T): CA 59.830 59.830 61.973 -2.143 RESID 146 (T): CB 67.510 67.510 68.773 -1.263 RESID 146 (T): H 7.571 7.571 8.217 -0.646 RESID 147 (A): N 126.300 126.300 125.810 0.490 RESID 147 (A): HA 4.300 4.300 4.091 0.209 RESID 147 (A): C 174.000 174.000 177.005 -3.005 RESID 147 (A): CA 50.190 50.190 54.115 -3.925 RESID 147 (A): CB 16.480 16.480 19.466 -2.986 RESID 147 (A): H 7.723 7.723 7.885 -0.162 N HA C CA CB H RESID 3 (Q): ----- 0.206 -2.630 -3.948 -2.412 -0.345 RESID 4 (L): 2.753 -0.044 -0.174 -2.381 -2.628 0.083 RESID 5 (T): -3.567 0.155 -2.175 -2.382 -2.763 0.659 RESID 6 (E): -1.103 -0.066 -1.134 -1.434 -2.770 -0.015 RESID 7 (E): 1.374 0.069 -2.472 -1.877 -2.800 -0.095 RESID 8 (Q): 2.369 -0.489 -3.267 -2.428 -1.998 0.203 RESID 9 (I): -1.217 -0.146 -2.749 -1.176 -2.778 0.840 RESID 10 (A): 0.073 ----- -0.628 -2.124 -2.503 -0.319 RESID 11 (E): -0.201 0.217 -1.295 -2.478 -2.827 0.069 RESID 12 (F): 2.342 0.701 -1.757 -4.682 -3.567 0.203 RESID 13 (K): 3.486 -0.089 -2.371 -2.186 -3.050 1.511 RESID 14 (E): 2.293 -0.080 -2.188 -1.938 -2.862 -0.523 RESID 15 (A): 1.067 0.310 -2.700 -1.962 -2.517 0.091 RESID 16 (F): 0.894 -1.285 -2.695 -1.875 -2.153 0.983 RESID 17 (S): -1.776 -0.127 -3.268 -1.503 -2.834 0.103 RESID 18 (L): -2.824 0.078 -2.306 -3.134 -2.558 0.238 RESID 19 (F): 0.041 ----- -3.902 -4.681 -0.129 -0.230 RESID 20 (D): -0.725 0.013 -3.581 -4.757 -4.707 -0.029 RESID 21 (K): 5.064 0.077 -2.159 -3.202 -2.161 0.070 RESID 22 (D): -2.874 0.222 -2.091 -5.542 -4.081 0.304 RESID 23 (G): 0.134 ----- -1.333 -0.048 ----- -0.061 RESID 24 (D): 0.164 0.084 -1.604 -5.304 -5.923 -0.339 RESID 25 (G): 5.693 ----- -2.448 -1.765 ----- 2.587 RESID 26 (T): -8.761 0.893 -2.417 -4.761 -2.289 -0.392 RESID 27 (I): 0.015 0.433 -1.505 -1.841 -2.794 1.571 RESID 28 (T): 0.280 -0.210 -2.169 -2.639 -2.858 0.830 RESID 29 (T): -0.288 0.146 -2.033 -2.355 -3.420 0.140 RESID 30 (K): -0.938 0.162 -1.471 -2.824 -2.314 -0.077 RESID 31 (E): 2.377 0.076 -2.843 -2.485 -2.604 0.125 RESID 32 (L): -0.368 -0.251 -2.558 -1.970 -2.040 0.886 RESID 33 (G): 1.294 ----- -3.575 -1.800 ----- -0.218 RESID 34 (T): -1.433 -0.052 -1.871 -2.270 -2.527 0.409 RESID 35 (V): 0.725 -0.166 -0.512 -2.387 -3.039 -0.450 RESID 36 (M): 1.201 0.040 -1.298 -1.241 ----- 1.003 RESID 37 (R): 1.235 0.747 -0.884 -2.771 ----- 0.456 RESID 38 (S): 2.762 0.181 -3.892 -2.191 -2.737 -0.021 RESID 39 (L): 2.465 -0.076 -2.963 -2.000 ----- -0.078 RESID 40 (G): -2.496 ----- -2.620 -3.596 ----- -0.231 RESID 41 (Q): -4.360 0.026 -1.963 -3.434 -3.435 -0.795 RESID 42 (N): -6.384 -0.164 ----- -0.924 ----- 0.318 RESID 43 (P): ----- 0.678 -3.495 -6.065 -2.262 ----- RESID 44 (T): -0.169 0.746 -4.221 -8.809 0.151 0.774 RESID 45 (E): 0.615 -0.321 -2.107 -0.821 -3.154 0.215 RESID 46 (A): -3.230 0.071 -1.830 -2.960 -2.376 0.015 RESID 47 (E): 0.817 -0.146 -1.839 -2.315 -2.612 -0.245 RESID 48 (L): 0.654 0.049 -2.748 -1.823 -1.664 0.694 RESID 49 (Q): -1.710 -0.017 -2.146 -3.252 -2.342 -0.018 RESID 50 (D): 1.126 -0.063 -2.312 -1.918 -3.034 0.407 RESID 51 (M): -1.408 -0.067 -1.964 -2.460 -2.161 0.534 RESID 52 (I): -1.200 -0.017 -2.774 -3.569 1.577 -1.160 RESID 53 (N): -0.073 0.008 -2.678 -3.323 -2.825 0.660 RESID 54 (E): -4.418 -0.034 -3.370 -3.085 -1.975 -0.335 RESID 55 (V): -10.189 0.564 -4.413 -7.087 ----- -0.533 RESID 56 (D): 7.449 0.101 ----- -3.875 -3.522 -0.482 RESID 57 (A): 10.588 -0.025 -1.646 -1.559 -1.171 0.554 RESID 58 (D): -4.300 0.184 -1.733 -5.184 -3.415 0.384 RESID 59 (G): 1.780 ----- -0.813 -0.594 ----- -0.260 RESID 60 (N): 3.570 -0.245 0.006 -1.504 -1.710 0.196 RESID 61 (G): 6.263 ----- -2.690 -2.852 ----- 1.874 RESID 62 (T): 0.632 -0.463 -2.936 -2.528 -2.979 0.429 RESID 63 (I): -0.874 0.860 -1.919 -2.994 -4.540 0.036 RESID 64 (D): 1.230 0.727 -3.482 -5.772 -1.747 0.095 RESID 65 (F): -1.181 ----- ----- -1.973 ----- -0.040 RESID 66 (P): ----- ----- -1.502 -2.522 -3.301 ----- RESID 67 (E): -0.009 ----- -2.788 -3.323 -2.494 -0.846 RESID 68 (F): 1.531 ----- -2.629 -3.097 -1.508 1.054 RESID 69 (L): 0.182 -0.554 -2.375 -2.983 -3.468 -0.224 RESID 70 (T): 0.229 0.391 -2.949 -3.127 -3.021 -0.257 RESID 71 (M): 0.195 -0.224 -2.124 -2.843 -2.030 -0.745 RESID 72 (M): -0.258 0.012 -2.387 -4.077 -2.435 -0.090 RESID 73 (A): -0.004 0.155 -1.841 -3.042 -2.591 0.350 RESID 74 (R): -0.022 ----- -3.178 -3.129 -2.684 -0.059 RESID 75 (K): 1.571 0.056 -2.600 -2.838 ----- -0.210 RESID 76 (M): 0.599 -0.151 -1.327 0.609 ----- -0.107 RESID 77 (K): -4.751 -0.080 -2.966 -1.700 -3.424 -0.639 RESID 78 (D): -3.247 0.276 -3.893 -3.068 -2.920 -0.415 RESID 79 (T): 3.661 0.183 -4.036 -5.994 -1.676 -0.356 RESID 80 (D): 0.568 0.227 -4.139 -4.907 -1.353 -0.237 RESID 81 (S): 0.498 0.396 -3.084 -4.288 -1.734 0.750 RESID 82 (E): 0.040 0.281 -3.603 -3.583 -2.741 0.694 RESID 83 (E): 2.073 -0.121 -2.918 -1.907 ----- 0.680 RESID 84 (E): -0.726 0.016 -2.403 -1.984 -2.781 0.407 RESID 85 (I): 3.383 0.216 -2.167 -2.106 -3.044 -0.923 RESID 86 (R): 1.902 ----- -2.001 -2.110 -2.327 0.168 RESID 87 (E): -1.082 -0.025 -1.969 -2.512 -2.681 0.236 RESID 88 (A): 0.995 0.060 -2.637 -1.952 -2.701 0.398 RESID 89 (F): -1.596 -1.082 -3.342 -2.000 -2.611 0.670 RESID 90 (R): -3.561 0.031 -2.710 -3.025 -2.464 0.016 RESID 91 (V): -0.332 -0.189 -3.237 -3.253 ----- 0.134 RESID 92 (F): -2.136 ----- -1.744 -2.983 -2.230 -0.783 RESID 93 (D): -0.123 -0.209 -0.767 -3.126 ----- -0.214 RESID 94 (K): 1.631 -0.196 -1.673 -2.200 -2.372 -0.792 RESID 95 (D): -1.672 0.176 -2.872 -4.780 -3.796 0.025 RESID 96 (G): -0.821 ----- -2.943 -2.374 ----- -0.291 RESID 97 (N): -3.535 0.187 -1.777 -4.479 -3.343 -0.292 RESID 98 (G): 7.454 ----- -2.486 -1.306 ----- 3.184 RESID 99 (Y): -1.973 0.338 -3.938 -3.807 -0.928 -0.413 RESID 100 (I): 3.675 0.350 -3.137 -3.190 -2.847 1.793 RESID 101 (S): 0.761 ----- -3.150 -3.665 -1.073 0.421 RESID 102 (A): -1.017 -0.105 -2.239 -2.109 -2.895 0.170 RESID 103 (A): -2.156 ----- -0.997 -2.537 -2.438 -0.138 RESID 104 (E): 1.202 ----- -2.400 -2.217 -2.996 0.191 RESID 105 (L): -0.237 0.015 -2.308 -1.992 -7.410 0.278 RESID 106 (R): -1.410 ----- -1.935 -3.275 ----- 0.128 RESID 107 (H): 1.745 -0.052 -2.606 -2.517 ----- -0.023 RESID 108 (V): -1.268 -0.216 -2.750 -3.221 -2.272 0.421 RESID 109 (M): -1.593 0.100 -2.724 -2.966 -2.631 -0.208 RESID 110 (T): -0.344 0.087 -0.752 -2.855 -1.992 0.112 RESID 111 (N): 3.982 -0.013 -3.828 -2.371 -3.050 0.208 RESID 112 (L): -0.740 0.234 -2.014 -3.734 -3.339 0.442 RESID 113 (G): 2.530 ----- -0.478 -2.365 ----- 0.363 RESID 114 (E): 1.116 -0.253 -4.381 -3.450 -2.560 -0.749 RESID 115 (K): 3.906 0.259 -3.256 -5.529 -3.304 0.034 RESID 116 (L): 8.799 0.206 -1.293 -1.237 -2.103 0.526 RESID 117 (T): 3.841 0.231 -1.684 -4.130 -1.241 0.756 RESID 118 (D): 1.716 -0.438 -1.696 -0.929 -3.844 0.189 RESID 119 (E): -0.243 -0.380 -1.041 -1.379 -3.191 0.175 RESID 120 (E): 1.867 -0.073 -1.272 -2.804 -0.315 -1.129 RESID 121 (V): 5.908 -0.184 -3.199 -1.206 -2.829 0.018 RESID 122 (D): -1.772 -0.064 -1.688 -2.308 -2.370 0.277 RESID 123 (E): 1.447 -0.275 -2.939 -1.279 -3.599 -0.394 RESID 124 (M): -1.342 -0.242 -1.964 -1.243 -1.997 -0.724 RESID 125 (I): 1.852 -0.271 -2.834 -2.570 -3.992 0.194 RESID 126 (R): -1.423 -0.039 -1.482 -2.294 -2.767 0.927 RESID 127 (E): -3.192 -0.219 -2.793 -2.391 -2.655 -0.057 RESID 128 (A): -0.868 0.386 ----- -4.166 -0.098 -0.281 RESID 129 (D): -0.237 -0.158 -3.588 -1.669 -4.211 0.200 RESID 130 (I): 6.633 -0.035 -1.130 -1.719 -1.651 -0.103 RESID 131 (D): -5.095 0.032 -1.962 -4.634 -3.912 0.436 RESID 132 (G): 1.800 ----- -2.272 -1.245 ----- -1.281 RESID 133 (D): 1.559 -0.122 -2.252 -2.089 -3.070 0.319 RESID 134 (G): 3.806 ----- -2.645 -2.387 ----- 2.562 RESID 135 (Q): -5.445 0.108 -1.523 -3.885 -2.919 -0.171 RESID 136 (V): 3.622 0.586 -1.396 -1.648 -3.830 0.517 RESID 137 (N): 6.030 -0.047 -2.633 -3.448 -6.089 1.632 RESID 138 (Y): -4.467 -0.981 -3.724 -2.553 ----- -0.812 RESID 139 (E): 0.223 -0.105 -1.092 -2.397 -2.229 -0.903 RESID 140 (E): 0.798 ----- -2.002 -3.168 -1.931 0.416 RESID 141 (F): 4.890 -0.140 -3.488 -3.096 -1.239 1.167 RESID 142 (V): 1.612 -0.402 -0.336 -1.533 ----- 1.159 RESID 143 (Q): 1.717 -0.148 -2.255 -1.216 ----- 0.162 RESID 144 (M): 1.908 -0.001 -1.282 -2.537 -2.902 0.109 RESID 145 (M): -1.922 -0.302 0.331 -2.917 ----- 0.331 RESID 146 (T): -4.848 -0.168 -2.261 -2.143 -1.263 -0.646 RESID 147 (A): 0.490 0.209 -3.005 -3.925 -2.986 -0.162 DATA CS_STAT_INFO N RMS: 3.075 ppm Count: 143 Average Difference: -0.308 +/- 3.070 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 142 Average Difference: -0.026 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 2.509 ppm Count: 142 Average Difference: 2.326 +/- 0.945 ppm DATA CS_STAT_INFO CA RMS: 3.084 ppm Count: 146 Average Difference: 2.785 +/- 1.328 ppm DATA CS_STAT_INFO CB RMS: 2.861 ppm Count: 118 Average Difference: 2.635 +/- 1.120 ppm DATA CS_STAT_INFO HN RMS: 0.699 ppm Count: 144 Average Difference: -0.160 +/- 0.683 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (D): N 118.400 118.400 121.041 -2.641 RESID 2 (D): HA 4.614 4.614 4.725 -0.111 RESID 2 (D): C 173.000 173.000 176.210 -3.210 RESID 2 (D): CA 52.020 52.020 54.041 -2.022 RESID 2 (D): CB 38.820 38.820 41.443 -2.623 RESID 2 (D): H 8.311 8.311 8.309 0.002 RESID 3 (Q): HA 4.354 4.354 4.175 0.179 RESID 3 (Q): C 173.000 173.000 175.488 -2.488 RESID 3 (Q): CA 52.910 52.910 56.523 -3.613 RESID 3 (Q): CB 27.150 27.150 29.540 -2.390 RESID 3 (Q): H 8.321 8.321 8.678 -0.357 RESID 4 (L): N 123.200 123.200 120.662 2.538 RESID 4 (L): HA 4.650 4.650 4.673 -0.023 RESID 4 (L): C 175.100 175.100 175.197 -0.097 RESID 4 (L): CA 51.790 51.790 54.354 -2.564 RESID 4 (L): CB 40.860 40.860 43.601 -2.741 RESID 4 (L): H 8.268 8.268 8.541 -0.273 RESID 5 (T): N 113.000 113.000 115.391 -2.391 RESID 5 (T): HA 4.754 4.754 4.569 0.185 RESID 5 (T): C 172.800 172.800 174.809 -2.009 RESID 5 (T): CA 57.880 57.880 60.137 -2.257 RESID 5 (T): CB 68.480 68.480 71.722 -3.241 RESID 5 (T): H 8.682 8.682 8.084 0.598 RESID 6 (E): N 120.500 120.500 122.465 -1.965 RESID 6 (E): HA 3.963 3.963 4.001 -0.038 RESID 6 (E): C 176.800 176.800 177.869 -1.069 RESID 6 (E): CA 57.430 57.430 59.219 -1.789 RESID 6 (E): CB 26.520 26.520 29.428 -2.908 RESID 6 (E): H 8.990 8.990 9.009 -0.019 RESID 7 (E): N 119.600 119.600 118.924 0.676 RESID 7 (E): HA 4.069 4.069 3.989 0.080 RESID 7 (E): C 176.500 176.500 179.031 -2.531 RESID 7 (E): CA 57.380 57.380 59.603 -2.223 RESID 7 (E): CB 26.430 26.430 29.256 -2.826 RESID 7 (E): H 8.668 8.668 8.712 -0.044 RESID 8 (Q): N 120.100 120.100 118.091 2.009 RESID 8 (Q): HA 3.869 3.869 4.152 -0.283 RESID 8 (Q): C 175.700 175.700 178.847 -3.147 RESID 8 (Q): CA 55.950 55.950 58.584 -2.634 RESID 8 (Q): CB 26.810 26.810 28.757 -1.947 RESID 8 (Q): H 7.721 7.721 7.649 0.072 RESID 9 (I): N 119.600 119.600 119.908 -0.308 RESID 9 (I): HA 3.712 3.712 3.670 0.042 RESID 9 (I): C 175.100 175.100 177.987 -2.887 RESID 9 (I): CA 63.530 63.530 64.560 -1.030 RESID 9 (I): CB 35.080 35.080 37.828 -2.748 RESID 9 (I): H 8.373 8.373 7.400 0.973 RESID 10 (A): N 121.300 121.300 122.770 -1.470 RESID 10 (A): C 178.400 178.400 179.309 -0.909 RESID 10 (A): CA 52.790 52.790 55.530 -2.740 RESID 10 (A): CB 15.360 15.360 18.018 -2.658 RESID 10 (A): H 7.984 7.984 8.602 -0.618 RESID 11 (E): N 119.500 119.500 118.990 0.510 RESID 11 (E): HA 4.147 4.147 3.913 0.234 RESID 11 (E): C 177.900 177.900 179.213 -1.313 RESID 11 (E): CA 56.670 56.670 59.340 -2.670 RESID 11 (E): CB 26.500 26.500 29.404 -2.904 RESID 11 (E): H 7.779 7.779 7.995 -0.216 RESID 12 (F): N 120.200 120.200 117.460 2.740 RESID 12 (F): HA 5.020 5.020 4.366 0.654 RESID 12 (F): C 176.100 176.100 178.031 -1.931 RESID 12 (F): CA 56.610 56.610 61.134 -4.524 RESID 12 (F): CB 35.280 35.280 38.744 -3.464 RESID 12 (F): H 8.562 8.562 8.175 0.387 RESID 13 (K): N 123.500 123.500 120.088 3.412 RESID 13 (K): HA 3.989 3.989 4.188 -0.199 RESID 13 (K): C 176.700 176.700 179.715 -3.015 RESID 13 (K): CA 57.520 57.520 59.524 -2.004 RESID 13 (K): CB 29.310 29.310 32.249 -2.939 RESID 13 (K): H 9.161 9.161 7.802 1.359 RESID 14 (E): N 120.400 120.400 119.098 1.302 RESID 14 (E): HA 4.125 4.125 4.201 -0.076 RESID 14 (E): C 176.800 176.800 178.905 -2.105 RESID 14 (E): CA 56.730 56.730 58.857 -2.127 RESID 14 (E): CB 26.600 26.600 29.377 -2.777 RESID 14 (E): H 7.786 7.786 8.585 -0.799 RESID 15 (A): N 122.600 122.600 121.641 0.959 RESID 15 (A): HA 4.283 4.283 4.045 0.238 RESID 15 (A): C 176.400 176.400 179.007 -2.607 RESID 15 (A): CA 52.590 52.590 54.475 -1.885 RESID 15 (A): CB 15.540 15.540 17.962 -2.422 RESID 15 (A): H 7.981 7.981 8.038 -0.057 RESID 16 (F): N 119.400 119.400 119.381 0.019 RESID 16 (F): HA 3.206 3.206 4.380 -1.174 RESID 16 (F): C 174.600 174.600 177.255 -2.655 RESID 16 (F): CA 59.360 59.360 61.609 -2.249 RESID 16 (F): CB 37.040 37.040 39.235 -2.195 RESID 16 (F): H 8.796 8.796 7.815 0.981 RESID 17 (S): N 112.600 112.600 114.180 -1.580 RESID 17 (S): HA 4.028 4.028 4.525 -0.497 RESID 17 (S): C 172.400 172.400 176.326 -3.926 RESID 17 (S): CA 58.820 58.820 60.956 -2.136 RESID 17 (S): CB 60.680 60.680 62.819 -2.139 RESID 17 (S): H 7.898 7.898 8.070 -0.172 RESID 18 (L): N 121.000 121.000 123.779 -2.779 RESID 18 (L): HA 3.995 3.995 3.998 -0.003 RESID 18 (L): C 175.300 175.300 177.926 -2.626 RESID 18 (L): CA 54.490 54.490 57.625 -3.135 RESID 18 (L): CB 38.870 38.870 41.548 -2.678 RESID 18 (L): H 7.426 7.426 7.173 0.253 RESID 19 (F): N 115.200 115.200 115.817 -0.617 RESID 19 (F): C 174.100 174.100 178.171 -4.071 RESID 19 (F): CA 56.640 56.640 61.748 -5.108 RESID 19 (F): CB 38.250 38.250 38.331 -0.081 RESID 19 (F): H 7.309 7.309 7.742 -0.433 RESID 20 (D): N 117.700 117.700 118.314 -0.614 RESID 20 (D): HA 4.540 4.540 4.656 -0.116 RESID 20 (D): C 174.500 174.500 178.055 -3.555 RESID 20 (D): CA 49.720 49.720 54.431 -4.711 RESID 20 (D): CB 36.200 36.200 41.211 -5.011 RESID 20 (D): H 7.814 7.814 7.882 -0.068 RESID 21 (K): N 124.400 124.400 119.367 5.033 RESID 21 (K): HA 3.954 3.954 3.923 0.031 RESID 21 (K): C 175.500 175.500 177.531 -2.031 RESID 21 (K): CA 55.890 55.890 59.157 -3.267 RESID 21 (K): CB 30.060 30.060 32.333 -2.273 RESID 21 (K): H 7.652 7.652 7.912 -0.260 RESID 22 (D): N 113.900 113.900 116.684 -2.784 RESID 22 (D): HA 4.585 4.585 4.391 0.194 RESID 22 (D): C 175.000 175.000 176.985 -1.985 RESID 22 (D): CA 50.130 50.130 55.559 -5.429 RESID 22 (D): CB 36.910 36.910 40.955 -4.045 RESID 22 (D): H 8.056 8.056 7.924 0.132 RESID 23 (G): N 109.200 109.200 108.972 0.228 RESID 23 (G): C 172.300 172.300 173.760 -1.460 RESID 23 (G): CA 44.590 44.590 44.409 0.181 RESID 23 (G): H 7.660 7.660 7.687 -0.027 RESID 24 (D): N 118.600 118.600 118.782 -0.182 RESID 24 (D): HA 4.617 4.617 4.522 0.095 RESID 24 (D): C 174.200 174.200 176.221 -2.021 RESID 24 (D): CA 49.970 49.970 55.669 -5.699 RESID 24 (D): CB 35.090 35.090 40.904 -5.814 RESID 24 (D): H 8.052 8.052 8.438 -0.386 RESID 25 (G): N 113.400 113.400 108.767 4.633 RESID 25 (G): C 170.600 170.600 173.057 -2.457 RESID 25 (G): CA 43.160 43.160 45.260 -2.100 RESID 25 (G): H 10.570 10.570 7.883 2.687 RESID 26 (T): N 109.100 109.100 116.630 -7.530 RESID 26 (T): HA 5.271 5.271 4.443 0.828 RESID 26 (T): C 170.200 170.200 172.603 -2.403 RESID 26 (T): CA 57.170 57.170 62.118 -4.948 RESID 26 (T): CB 69.920 69.920 72.627 -2.707 RESID 26 (T): H 7.661 7.661 8.106 -0.445 RESID 27 (I): N 127.100 127.100 124.779 2.321 RESID 27 (I): HA 4.971 4.971 4.625 0.346 RESID 27 (I): C 173.400 173.400 175.296 -1.896 RESID 27 (I): CA 57.820 57.820 60.002 -2.182 RESID 27 (I): CB 36.720 36.720 38.068 -1.348 RESID 27 (I): H 9.766 9.766 8.168 1.598 RESID 28 (T): N 116.500 116.500 114.441 2.059 RESID 28 (T): HA 4.802 4.802 4.632 0.170 RESID 28 (T): C 173.900 173.900 176.311 -2.411 RESID 28 (T): CA 56.980 56.980 60.406 -3.426 RESID 28 (T): CB 69.730 69.730 71.247 -1.517 RESID 28 (T): H 8.458 8.458 7.988 0.470 RESID 29 (T): N 112.900 112.900 114.263 -1.363 RESID 29 (T): HA 4.169 4.169 4.045 0.124 RESID 29 (T): C 174.500 174.500 176.590 -2.090 RESID 29 (T): CA 63.940 63.940 66.108 -2.168 RESID 29 (T): CB 65.170 65.170 68.718 -3.548 RESID 29 (T): H 9.066 9.066 8.569 0.497 RESID 30 (K): N 120.800 120.800 121.308 -0.508 RESID 30 (K): HA 4.111 4.111 3.955 0.156 RESID 30 (K): C 177.200 177.200 178.859 -1.659 RESID 30 (K): CA 56.530 56.530 59.731 -3.201 RESID 30 (K): CB 29.960 29.960 32.053 -2.093 RESID 30 (K): H 7.664 7.664 7.734 -0.070 RESID 31 (E): N 121.400 121.400 118.995 2.405 RESID 31 (E): HA 4.065 4.065 3.979 0.086 RESID 31 (E): C 176.500 176.500 179.001 -2.501 RESID 31 (E): CA 56.580 56.580 58.895 -2.315 RESID 31 (E): CB 27.160 27.160 29.599 -2.439 RESID 31 (E): H 7.635 7.635 7.452 0.183 RESID 32 (L): N 120.600 120.600 121.163 -0.563 RESID 32 (L): HA 4.082 4.082 4.176 -0.094 RESID 32 (L): C 176.300 176.300 178.322 -2.022 RESID 32 (L): CA 55.410 55.410 57.351 -1.941 RESID 32 (L): CB 39.970 39.970 41.852 -1.882 RESID 32 (L): H 8.699 8.699 7.401 1.298 RESID 33 (G): N 105.600 105.600 104.240 1.360 RESID 33 (G): C 172.500 172.500 176.373 -3.873 RESID 33 (G): CA 45.720 45.720 47.613 -1.893 RESID 33 (G): H 8.616 8.616 8.499 0.117 RESID 34 (T): N 118.000 118.000 118.846 -0.846 RESID 34 (T): HA 3.913 3.913 3.967 -0.054 RESID 34 (T): C 174.500 174.500 176.254 -1.754 RESID 34 (T): CA 64.250 64.250 66.506 -2.256 RESID 34 (T): CB 66.100 66.100 68.459 -2.359 RESID 34 (T): H 7.867 7.867 7.271 0.596 RESID 35 (V): N 122.100 122.100 121.361 0.739 RESID 35 (V): HA 3.458 3.458 3.622 -0.164 RESID 35 (V): C 176.500 176.500 177.133 -0.633 RESID 35 (V): CA 63.630 63.630 65.397 -1.767 RESID 35 (V): CB 28.120 28.120 30.823 -2.703 RESID 35 (V): H 7.613 7.613 7.340 0.273 RESID 36 (M): N 118.400 118.400 117.738 0.662 RESID 36 (M): HA 4.095 4.095 4.004 0.091 RESID 36 (M): C 176.500 176.500 178.258 -1.758 RESID 36 (M): CA 56.420 56.420 57.914 -1.494 RESID 36 (M): H 8.440 8.440 7.396 1.044 RESID 37 (R): N 119.000 119.000 119.064 -0.064 RESID 37 (R): HA 4.801 4.801 4.032 0.769 RESID 37 (R): C 178.500 178.500 179.169 -0.669 RESID 37 (R): CA 56.420 56.420 59.403 -2.983 RESID 37 (R): H 8.474 8.474 8.035 0.439 RESID 38 (S): N 118.800 118.800 115.357 3.443 RESID 38 (S): HA 4.380 4.380 4.226 0.154 RESID 38 (S): C 172.200 172.200 176.067 -3.867 RESID 38 (S): CA 58.930 58.930 60.768 -1.838 RESID 38 (S): CB 60.200 60.200 62.875 -2.675 RESID 38 (S): H 7.899 7.899 8.022 -0.123 RESID 39 (L): N 120.600 120.600 120.348 0.252 RESID 39 (L): HA 4.495 4.495 4.439 0.056 RESID 39 (L): C 174.800 174.800 176.585 -1.785 RESID 39 (L): CA 51.930 51.930 54.141 -2.211 RESID 39 (L): H 7.364 7.364 7.347 0.017 RESID 40 (G): N 106.800 106.800 108.183 -1.383 RESID 40 (G): C 171.700 171.700 174.174 -2.474 RESID 40 (G): CA 42.970 42.970 45.577 -2.607 RESID 40 (G): H 7.862 7.862 7.804 0.058 RESID 41 (Q): N 118.400 118.400 120.640 -2.240 RESID 41 (Q): HA 4.480 4.480 3.776 0.704 RESID 41 (Q): C 171.400 171.400 173.933 -2.533 RESID 41 (Q): CA 51.890 51.890 56.640 -4.750 RESID 41 (Q): CB 28.080 28.080 28.365 -0.285 RESID 41 (Q): H 7.788 7.788 8.077 -0.289 RESID 42 (N): N 116.300 116.300 120.642 -4.342 RESID 42 (N): HA 5.193 5.193 5.292 -0.099 RESID 42 (N): CA 48.620 48.620 50.298 -1.678 RESID 42 (N): H 8.665 8.665 8.711 -0.046 RESID 43 (P): HA 4.735 4.735 4.048 0.687 RESID 43 (P): C 175.100 175.100 178.344 -3.244 RESID 43 (P): CA 59.780 59.780 65.589 -5.809 RESID 43 (P): CB 29.390 29.390 31.797 -2.407 RESID 44 (T): N 112.900 112.900 113.308 -0.408 RESID 44 (T): HA 4.707 4.707 3.916 0.791 RESID 44 (T): C 172.600 172.600 176.669 -4.069 RESID 44 (T): CA 57.830 57.830 66.276 -8.447 RESID 44 (T): CB 68.490 68.490 68.510 -0.020 RESID 44 (T): H 8.702 8.702 7.842 0.860 RESID 45 (E): N 120.800 120.800 120.038 0.762 RESID 45 (E): HA 3.975 3.975 4.294 -0.319 RESID 45 (E): C 176.300 176.300 178.303 -2.003 RESID 45 (E): CA 57.460 57.460 58.114 -0.654 RESID 45 (E): CB 26.420 26.420 29.621 -3.201 RESID 45 (E): H 8.789 8.789 8.400 0.389 RESID 46 (A): N 120.700 120.700 124.334 -3.634 RESID 46 (A): HA 4.089 4.089 4.008 0.081 RESID 46 (A): C 177.700 177.700 179.489 -1.789 RESID 46 (A): CA 52.410 52.410 55.478 -3.068 RESID 46 (A): CB 15.650 15.650 18.019 -2.369 RESID 46 (A): H 8.241 8.241 8.406 -0.165 RESID 47 (E): N 118.900 118.900 117.998 0.902 RESID 47 (E): HA 4.002 4.002 4.142 -0.140 RESID 47 (E): C 177.500 177.500 179.241 -1.741 RESID 47 (E): CA 56.410 56.410 58.799 -2.389 RESID 47 (E): CB 27.060 27.060 29.620 -2.560 RESID 47 (E): H 7.682 7.682 7.718 -0.036 RESID 48 (L): N 120.600 120.600 120.226 0.374 RESID 48 (L): HA 4.061 4.061 4.008 0.053 RESID 48 (L): C 175.900 175.900 178.768 -2.868 RESID 48 (L): CA 55.270 55.270 57.009 -1.739 RESID 48 (L): CB 39.740 39.740 41.623 -1.883 RESID 48 (L): H 8.169 8.169 7.446 0.723 RESID 49 (Q): N 118.200 118.200 119.582 -1.382 RESID 49 (Q): HA 3.827 3.827 3.799 0.028 RESID 49 (Q): C 175.900 175.900 177.817 -1.917 RESID 49 (Q): CA 55.970 55.970 59.489 -3.519 RESID 49 (Q): CB 25.520 25.520 27.873 -2.353 RESID 49 (Q): H 8.179 8.179 8.548 -0.369 RESID 50 (D): N 119.900 119.900 118.990 0.910 RESID 50 (D): HA 4.383 4.383 4.434 -0.051 RESID 50 (D): C 175.900 175.900 178.173 -2.273 RESID 50 (D): CA 54.950 54.950 56.597 -1.647 RESID 50 (D): CB 37.790 37.790 40.582 -2.792 RESID 50 (D): H 8.037 8.037 7.679 0.358 RESID 51 (M): N 119.300 119.300 120.455 -1.155 RESID 51 (M): HA 4.028 4.028 4.092 -0.064 RESID 51 (M): C 176.200 176.200 178.242 -2.042 RESID 51 (M): CA 56.710 56.710 59.106 -2.397 RESID 51 (M): CB 30.570 30.570 32.693 -2.123 RESID 51 (M): H 7.855 7.855 7.247 0.608 RESID 52 (I): N 118.200 118.200 119.661 -1.461 RESID 52 (I): HA 3.489 3.489 3.509 -0.020 RESID 52 (I): C 175.100 175.100 177.891 -2.791 RESID 52 (I): CA 62.220 62.220 65.808 -3.588 RESID 52 (I): CB 39.330 39.330 37.707 1.623 RESID 52 (I): H 7.701 7.701 8.837 -1.136 RESID 53 (N): N 117.700 117.700 117.755 -0.055 RESID 53 (N): HA 4.361 4.361 4.347 0.014 RESID 53 (N): C 174.800 174.800 177.501 -2.701 RESID 53 (N): CA 53.290 53.290 56.947 -3.657 RESID 53 (N): CB 35.440 35.440 38.176 -2.736 RESID 53 (N): H 8.529 8.529 7.859 0.670 RESID 54 (E): N 116.400 116.400 120.074 -3.674 RESID 54 (E): HA 4.021 4.021 3.983 0.038 RESID 54 (E): C 175.000 175.000 177.901 -2.901 RESID 54 (E): CA 56.240 56.240 59.294 -3.054 RESID 54 (E): CB 27.830 27.830 29.857 -2.027 RESID 54 (E): H 7.573 7.573 7.723 -0.150 RESID 55 (V): N 108.400 108.400 116.843 -8.443 RESID 55 (V): HA 4.446 4.446 3.885 0.561 RESID 55 (V): C 173.100 173.100 177.944 -4.844 RESID 55 (V): CA 58.090 58.090 65.221 -7.131 RESID 55 (V): H 7.204 7.204 7.768 -0.564 RESID 56 (D): N 126.900 126.900 119.659 7.241 RESID 56 (D): HA 4.638 4.638 4.520 0.118 RESID 56 (D): CA 51.050 51.050 55.024 -3.974 RESID 56 (D): CB 37.480 37.480 40.792 -3.312 RESID 56 (D): H 7.649 7.649 8.559 -0.910 RESID 57 (A): N 131.900 131.900 120.901 10.999 RESID 57 (A): HA 4.182 4.182 4.186 -0.004 RESID 57 (A): C 176.000 176.000 177.889 -1.889 RESID 57 (A): CA 51.690 51.690 53.254 -1.564 RESID 57 (A): CB 16.900 16.900 18.177 -1.277 RESID 57 (A): H 8.458 8.458 7.843 0.615 RESID 58 (D): N 113.800 113.800 118.477 -4.677 RESID 58 (D): HA 4.611 4.611 4.401 0.210 RESID 58 (D): C 175.200 175.200 177.163 -1.963 RESID 58 (D): CA 50.040 50.040 55.591 -5.551 RESID 58 (D): CB 37.200 37.200 40.688 -3.488 RESID 58 (D): H 8.125 8.125 7.583 0.542 RESID 59 (G): N 108.400 108.400 105.617 2.783 RESID 59 (G): C 172.500 172.500 173.298 -0.798 RESID 59 (G): CA 44.660 44.660 45.262 -0.602 RESID 59 (G): H 7.550 7.550 7.781 -0.231 RESID 60 (N): N 120.600 120.600 117.114 3.486 RESID 60 (N): HA 4.487 4.487 4.738 -0.251 RESID 60 (N): C 174.800 174.800 174.894 -0.094 RESID 60 (N): CA 51.180 51.180 52.576 -1.396 RESID 60 (N): CB 37.840 37.840 39.302 -1.462 RESID 60 (N): H 8.356 8.356 8.216 0.140 RESID 61 (G): N 113.300 113.300 107.327 5.973 RESID 61 (G): C 171.100 171.100 173.768 -2.668 RESID 61 (G): CA 42.830 42.830 45.891 -3.061 RESID 61 (G): H 10.610 10.610 8.744 1.866 RESID 62 (T): N 112.900 112.900 112.077 0.823 RESID 62 (T): HA 4.756 4.756 4.536 0.220 RESID 62 (T): C 170.500 170.500 173.044 -2.544 RESID 62 (T): CA 57.050 57.050 59.789 -2.740 RESID 62 (T): CB 69.100 69.100 72.117 -3.017 RESID 62 (T): H 8.111 8.111 7.712 0.399 RESID 63 (I): N 123.900 123.900 123.600 0.300 RESID 63 (I): HA 5.152 5.152 4.313 0.839 RESID 63 (I): C 172.900 172.900 174.557 -1.657 RESID 63 (I): CA 57.360 57.360 60.273 -2.913 RESID 63 (I): CB 36.860 36.860 41.560 -4.700 RESID 63 (I): H 8.905 8.905 8.141 0.764 RESID 64 (D): N 128.200 128.200 125.996 2.204 RESID 64 (D): HA 5.342 5.342 4.768 0.574 RESID 64 (D): C 173.700 173.700 177.025 -3.325 RESID 64 (D): CA 49.470 49.470 54.090 -4.620 RESID 64 (D): CB 39.650 39.650 41.742 -2.092 RESID 64 (D): H 8.778 8.778 8.331 0.447 RESID 65 (F): N 118.700 118.700 120.447 -1.747 RESID 65 (F): CA 61.020 61.020 63.791 -2.771 RESID 65 (F): H 8.903 8.903 8.959 -0.056 RESID 66 (P): C 177.400 177.400 178.884 -1.484 RESID 66 (P): CA 63.960 63.960 66.436 -2.476 RESID 66 (P): CB 28.060 28.060 31.311 -3.251 RESID 67 (E): N 117.600 117.600 117.728 -0.128 RESID 67 (E): C 176.100 176.100 178.900 -2.800 RESID 67 (E): CA 56.070 56.070 59.309 -3.239 RESID 67 (E): CB 26.750 26.750 29.253 -2.503 RESID 67 (E): H 7.894 7.894 8.623 -0.729 RESID 68 (F): N 123.500 123.500 122.167 1.333 RESID 68 (F): C 174.400 174.400 176.936 -2.536 RESID 68 (F): CA 58.610 58.610 61.623 -3.013 RESID 68 (F): CB 37.520 37.520 38.916 -1.396 RESID 68 (F): H 8.826 8.826 8.157 0.669 RESID 69 (L): N 119.000 119.000 118.575 0.425 RESID 69 (L): HA 3.334 3.334 3.803 -0.469 RESID 69 (L): C 176.600 176.600 179.011 -2.411 RESID 69 (L): CA 55.350 55.350 58.138 -2.788 RESID 69 (L): CB 38.180 38.180 41.571 -3.391 RESID 69 (L): H 8.321 8.321 8.487 -0.166 RESID 70 (T): N 115.500 115.500 115.058 0.442 RESID 70 (T): HA 4.317 4.317 3.940 0.377 RESID 70 (T): C 173.400 173.400 176.340 -2.940 RESID 70 (T): CA 63.720 63.720 66.584 -2.864 RESID 70 (T): CB 65.630 65.630 68.640 -3.010 RESID 70 (T): H 7.476 7.476 7.603 -0.127 RESID 71 (M): N 121.700 121.700 121.580 0.120 RESID 71 (M): HA 3.758 3.758 3.991 -0.233 RESID 71 (M): C 175.600 175.600 177.638 -2.038 RESID 71 (M): CA 56.370 56.370 59.199 -2.829 RESID 71 (M): CB 30.590 30.590 32.555 -1.965 RESID 71 (M): H 7.774 7.774 8.516 -0.742 RESID 72 (M): N 116.900 116.900 117.110 -0.210 RESID 72 (M): HA 3.993 3.993 3.953 0.040 RESID 72 (M): C 175.900 175.900 178.271 -2.371 RESID 72 (M): CA 53.200 53.200 57.407 -4.207 RESID 72 (M): CB 28.520 28.520 30.958 -2.438 RESID 72 (M): H 8.082 8.082 7.959 0.123 RESID 73 (A): N 122.300 122.300 122.064 0.236 RESID 73 (A): HA 4.074 4.074 3.890 0.184 RESID 73 (A): C 177.200 177.200 178.994 -1.794 RESID 73 (A): CA 51.970 51.970 54.878 -2.908 RESID 73 (A): CB 15.740 15.740 18.366 -2.627 RESID 73 (A): H 8.149 8.149 7.536 0.613 RESID 74 (R): N 116.600 116.600 116.953 -0.353 RESID 74 (R): C 175.200 175.200 178.574 -3.374 RESID 74 (R): CA 55.560 55.560 58.950 -3.390 RESID 74 (R): CB 27.650 27.650 30.291 -2.641 RESID 74 (R): H 7.564 7.564 7.481 0.083 RESID 75 (K): N 118.800 118.800 117.501 1.299 RESID 75 (K): HA 4.195 4.195 4.100 0.095 RESID 75 (K): C 175.100 175.100 177.550 -2.450 RESID 75 (K): CA 54.730 54.730 57.568 -2.838 RESID 75 (K): H 7.668 7.668 7.748 -0.080 RESID 76 (M): N 118.300 118.300 118.201 0.099 RESID 76 (M): HA 4.331 4.331 4.436 -0.105 RESID 76 (M): C 173.900 173.900 174.972 -1.072 RESID 76 (M): CA 54.010 54.010 54.280 -0.270 RESID 76 (M): H 7.861 7.861 7.924 -0.063 RESID 77 (K): N 120.200 120.200 120.526 -0.326 RESID 77 (K): HA 4.298 4.298 4.540 -0.242 RESID 77 (K): C 173.800 173.800 175.970 -2.170 RESID 77 (K): CA 54.070 54.070 54.643 -0.573 RESID 77 (K): CB 30.370 30.370 34.863 -4.493 RESID 77 (K): H 7.797 7.797 8.234 -0.437 RESID 78 (D): N 121.400 121.400 122.985 -1.585 RESID 78 (D): HA 4.673 4.673 4.520 0.153 RESID 78 (D): C 173.900 173.900 178.061 -4.161 RESID 78 (D): CA 51.900 51.900 54.825 -2.925 RESID 78 (D): CB 38.510 38.510 41.567 -3.057 RESID 78 (D): H 8.191 8.191 8.530 -0.339 RESID 79 (T): N 114.600 114.600 111.502 3.098 RESID 79 (T): HA 4.263 4.263 3.963 0.300 RESID 79 (T): C 171.900 171.900 175.745 -3.845 RESID 79 (T): CA 59.510 59.510 65.317 -5.807 RESID 79 (T): CB 67.090 67.090 68.870 -1.780 RESID 79 (T): H 8.063 8.063 8.426 -0.363 RESID 80 (D): N 123.100 123.100 120.819 2.281 RESID 80 (D): HA 4.712 4.712 4.509 0.203 RESID 80 (D): C 173.900 173.900 178.151 -4.251 RESID 80 (D): CA 51.900 51.900 56.077 -4.177 RESID 80 (D): CB 38.670 38.670 39.606 -0.936 RESID 80 (D): H 8.423 8.423 8.678 -0.255 RESID 81 (S): N 116.900 116.900 116.089 0.811 RESID 81 (S): HA 4.498 4.498 4.145 0.353 RESID 81 (S): C 172.700 172.700 176.063 -3.363 RESID 81 (S): CA 56.360 56.360 61.911 -5.551 RESID 81 (S): CB 61.310 61.310 63.075 -1.765 RESID 81 (S): H 8.357 8.357 7.974 0.383 RESID 82 (E): N 122.800 122.800 122.361 0.439 RESID 82 (E): HA 4.128 4.128 4.042 0.086 RESID 82 (E): C 175.300 175.300 178.802 -3.502 RESID 82 (E): CA 56.270 56.270 59.931 -3.661 RESID 82 (E): CB 26.750 26.750 29.511 -2.761 RESID 82 (E): H 8.532 8.532 7.938 0.594 RESID 83 (E): N 119.400 119.400 117.992 1.408 RESID 83 (E): HA 4.034 4.034 4.049 -0.015 RESID 83 (E): C 176.000 176.000 179.098 -3.098 RESID 83 (E): CA 57.070 57.070 58.971 -1.901 RESID 83 (E): H 8.365 8.365 7.762 0.603 RESID 84 (E): N 118.700 118.700 119.474 -0.774 RESID 84 (E): HA 4.147 4.147 4.130 0.017 RESID 84 (E): C 177.000 177.000 179.422 -2.422 RESID 84 (E): CA 56.670 56.670 58.708 -2.038 RESID 84 (E): CB 26.800 26.800 29.705 -2.905 RESID 84 (E): H 8.073 8.073 7.458 0.615 RESID 85 (I): N 122.200 122.200 119.753 2.447 RESID 85 (I): HA 3.994 3.994 3.773 0.221 RESID 85 (I): C 175.300 175.300 177.629 -2.329 RESID 85 (I): CA 62.130 62.130 64.140 -2.010 RESID 85 (I): CB 34.500 34.500 37.674 -3.174 RESID 85 (I): H 8.043 8.043 8.867 -0.824 RESID 86 (R): N 121.700 121.700 119.771 1.929 RESID 86 (R): C 176.700 176.700 178.857 -2.157 RESID 86 (R): CA 57.360 57.360 59.569 -2.208 RESID 86 (R): CB 27.050 27.050 29.619 -2.569 RESID 86 (R): H 8.415 8.415 7.741 0.674 RESID 87 (E): N 118.600 118.600 119.728 -1.128 RESID 87 (E): HA 4.109 4.109 4.106 0.003 RESID 87 (E): C 175.900 175.900 177.819 -1.919 RESID 87 (E): CA 56.430 56.430 58.906 -2.476 RESID 87 (E): CB 26.550 26.550 29.282 -2.732 RESID 87 (E): H 8.056 8.056 7.792 0.264 RESID 88 (A): N 122.000 122.000 120.566 1.434 RESID 88 (A): HA 4.218 4.218 4.247 -0.029 RESID 88 (A): C 176.600 176.600 178.839 -2.239 RESID 88 (A): CA 52.450 52.450 53.710 -1.260 RESID 88 (A): CB 15.300 15.300 18.149 -2.849 RESID 88 (A): H 7.934 7.934 7.453 0.481 RESID 89 (F): N 118.900 118.900 120.975 -2.075 RESID 89 (F): HA 3.151 3.151 3.984 -0.833 RESID 89 (F): C 173.800 173.800 176.854 -3.054 RESID 89 (F): CA 59.500 59.500 61.469 -1.969 RESID 89 (F): CB 36.370 36.370 38.711 -2.341 RESID 89 (F): H 8.537 8.537 7.818 0.719 RESID 90 (R): N 115.600 115.600 118.506 -2.906 RESID 90 (R): HA 3.864 3.864 3.553 0.311 RESID 90 (R): C 175.500 175.500 177.990 -2.490 RESID 90 (R): CA 56.110 56.110 59.145 -3.035 RESID 90 (R): CB 27.650 27.650 29.928 -2.278 RESID 90 (R): H 7.656 7.656 7.894 -0.238 RESID 91 (V): N 118.300 118.300 118.204 0.096 RESID 91 (V): HA 3.487 3.487 3.683 -0.196 RESID 91 (V): C 174.700 174.700 178.187 -3.487 RESID 91 (V): CA 63.010 63.010 65.638 -2.628 RESID 91 (V): H 7.496 7.496 7.631 -0.135 RESID 92 (F): N 116.300 116.300 119.159 -2.859 RESID 92 (F): C 174.300 174.300 175.946 -1.646 RESID 92 (F): CA 57.410 57.410 60.454 -3.044 RESID 92 (F): CB 37.620 37.620 39.668 -2.048 RESID 92 (F): H 7.460 7.460 8.442 -0.982 RESID 93 (D): N 116.900 116.900 116.620 0.280 RESID 93 (D): HA 4.504 4.504 4.626 -0.122 RESID 93 (D): C 174.900 174.900 175.442 -0.542 RESID 93 (D): CA 49.540 49.540 52.832 -3.292 RESID 93 (D): H 7.821 7.821 7.902 -0.081 RESID 94 (K): N 125.900 125.900 124.249 1.651 RESID 94 (K): HA 3.888 3.888 4.027 -0.139 RESID 94 (K): C 175.700 175.700 177.566 -1.866 RESID 94 (K): CA 56.410 56.410 58.500 -2.090 RESID 94 (K): CB 30.170 30.170 32.482 -2.312 RESID 94 (K): H 7.689 7.689 8.436 -0.747 RESID 95 (D): N 114.000 114.000 115.799 -1.799 RESID 95 (D): HA 4.554 4.554 4.343 0.211 RESID 95 (D): C 175.100 175.100 178.083 -2.983 RESID 95 (D): CA 50.320 50.320 55.298 -4.978 RESID 95 (D): CB 36.990 36.990 40.737 -3.747 RESID 95 (D): H 8.179 8.179 8.093 0.086 RESID 96 (G): N 109.300 109.300 110.092 -0.792 RESID 96 (G): C 172.500 172.500 175.387 -2.887 RESID 96 (G): CA 44.500 44.500 47.007 -2.507 RESID 96 (G): H 7.765 7.765 8.438 -0.673 RESID 97 (N): N 119.600 119.600 123.353 -3.753 RESID 97 (N): HA 4.644 4.644 4.569 0.075 RESID 97 (N): C 173.400 173.400 175.585 -2.185 RESID 97 (N): CA 50.070 50.070 53.681 -3.611 RESID 97 (N): CB 35.520 35.520 38.879 -3.359 RESID 97 (N): H 8.302 8.302 8.569 -0.267 RESID 98 (G): N 113.000 113.000 105.881 7.119 RESID 98 (G): C 169.800 169.800 172.233 -2.433 RESID 98 (G): CA 42.510 42.510 44.291 -1.782 RESID 98 (G): H 10.620 10.620 7.357 3.263 RESID 99 (Y): N 115.900 115.900 117.954 -2.054 RESID 99 (Y): HA 5.036 5.036 4.625 0.411 RESID 99 (Y): C 171.900 171.900 175.744 -3.844 RESID 99 (Y): CA 53.390 53.390 56.935 -3.545 RESID 99 (Y): CB 40.530 40.530 41.203 -0.673 RESID 99 (Y): H 7.597 7.597 7.918 -0.321 RESID 100 (I): N 127.400 127.400 123.781 3.619 RESID 100 (I): HA 4.779 4.779 4.265 0.514 RESID 100 (I): C 172.900 172.900 176.340 -3.440 RESID 100 (I): CA 57.660 57.660 61.151 -3.491 RESID 100 (I): CB 35.950 35.950 38.593 -2.643 RESID 100 (I): H 10.120 10.120 8.408 1.712 RESID 101 (S): N 123.800 123.800 123.583 0.217 RESID 101 (S): C 172.600 172.600 175.760 -3.160 RESID 101 (S): CA 53.180 53.180 57.348 -4.168 RESID 101 (S): CB 63.970 63.970 65.540 -1.570 RESID 101 (S): H 8.944 8.944 8.183 0.761 RESID 102 (A): N 122.900 122.900 124.227 -1.327 RESID 102 (A): HA 3.914 3.914 4.096 -0.182 RESID 102 (A): C 176.700 176.700 178.977 -2.277 RESID 102 (A): CA 53.300 53.300 55.272 -1.972 RESID 102 (A): CB 15.450 15.450 18.500 -3.050 RESID 102 (A): H 9.178 9.178 9.040 0.138 RESID 103 (A): N 118.400 118.400 121.426 -3.026 RESID 103 (A): C 178.700 178.700 180.051 -1.351 RESID 103 (A): CA 52.550 52.550 54.979 -2.429 RESID 103 (A): CB 15.880 15.880 18.239 -2.359 RESID 103 (A): H 8.205 8.205 7.846 0.359 RESID 104 (E): N 119.700 119.700 118.621 1.079 RESID 104 (E): C 176.600 176.600 179.013 -2.413 RESID 104 (E): CA 56.640 56.640 58.976 -2.336 RESID 104 (E): CB 26.640 26.640 29.683 -3.042 RESID 104 (E): H 7.835 7.835 7.635 0.200 RESID 105 (L): N 121.000 121.000 121.155 -0.155 RESID 105 (L): HA 4.099 4.099 4.066 0.033 RESID 105 (L): C 175.800 175.800 178.180 -2.380 RESID 105 (L): CA 55.660 55.660 57.738 -2.078 RESID 105 (L): CB 34.560 34.560 41.949 -7.389 RESID 105 (L): H 8.571 8.571 8.265 0.306 RESID 106 (R): N 117.500 117.500 118.608 -1.108 RESID 106 (R): C 176.000 176.000 177.738 -1.738 RESID 106 (R): CA 57.230 57.230 60.353 -3.123 RESID 106 (R): H 8.522 8.522 8.016 0.506 RESID 107 (H): N 119.000 119.000 116.639 2.361 RESID 107 (H): HA 4.286 4.286 4.330 -0.044 RESID 107 (H): C 174.900 174.900 177.358 -2.458 RESID 107 (H): CA 57.090 57.090 59.605 -2.515 RESID 107 (H): H 7.889 7.889 8.023 -0.134 RESID 108 (V): N 118.900 118.900 119.498 -0.598 RESID 108 (V): HA 3.485 3.485 3.592 -0.107 RESID 108 (V): C 175.400 175.400 178.003 -2.603 RESID 108 (V): CA 63.520 63.520 66.075 -2.555 RESID 108 (V): CB 29.200 29.200 31.503 -2.303 RESID 108 (V): H 7.958 7.958 7.478 0.480 RESID 109 (M): N 116.400 116.400 117.863 -1.463 RESID 109 (M): HA 4.331 4.331 4.128 0.203 RESID 109 (M): C 176.000 176.000 178.803 -2.803 RESID 109 (M): CA 54.910 54.910 57.700 -2.790 RESID 109 (M): CB 28.750 28.750 31.031 -2.281 RESID 109 (M): H 8.247 8.247 8.057 0.190 RESID 110 (T): N 114.900 114.900 114.770 0.130 RESID 110 (T): HA 4.152 4.152 4.169 -0.017 RESID 110 (T): C 175.000 175.000 175.666 -0.666 RESID 110 (T): CA 63.270 63.270 65.786 -2.516 RESID 110 (T): CB 66.230 66.230 68.574 -2.344 RESID 110 (T): H 8.125 8.125 7.731 0.394 RESID 111 (N): N 122.200 122.200 118.034 4.166 RESID 111 (N): HA 4.437 4.437 4.463 -0.026 RESID 111 (N): C 173.700 173.700 177.392 -3.692 RESID 111 (N): CA 53.070 53.070 55.361 -2.291 RESID 111 (N): CB 35.820 35.820 38.292 -2.472 RESID 111 (N): H 7.867 7.867 7.465 0.402 RESID 112 (L): N 119.100 119.100 119.086 0.014 RESID 112 (L): HA 4.333 4.333 4.085 0.248 RESID 112 (L): C 174.700 174.700 176.723 -2.023 RESID 112 (L): CA 52.760 52.760 56.542 -3.782 RESID 112 (L): CB 39.450 39.450 42.706 -3.256 RESID 112 (L): H 7.850 7.850 7.285 0.565 RESID 113 (G): N 106.800 106.800 103.650 3.150 RESID 113 (G): C 171.700 171.700 172.235 -0.535 RESID 113 (G): CA 42.790 42.790 45.210 -2.420 RESID 113 (G): H 7.830 7.830 7.473 0.357 RESID 114 (E): N 120.600 120.600 119.096 1.504 RESID 114 (E): HA 4.400 4.400 4.620 -0.220 RESID 114 (E): C 172.800 172.800 177.294 -4.494 RESID 114 (E): CA 52.670 52.670 56.271 -3.601 RESID 114 (E): CB 27.960 27.960 30.813 -2.853 RESID 114 (E): H 7.914 7.914 8.704 -0.790 RESID 115 (K): N 124.000 124.000 119.798 4.202 RESID 115 (K): HA 4.357 4.357 4.128 0.229 RESID 115 (K): C 173.000 173.000 176.529 -3.529 RESID 115 (K): CA 53.020 53.020 58.070 -5.050 RESID 115 (K): CB 29.410 29.410 32.590 -3.180 RESID 115 (K): H 8.505 8.505 8.381 0.124 RESID 116 (L): N 125.000 125.000 118.366 6.634 RESID 116 (L): HA 4.759 4.759 4.401 0.358 RESID 116 (L): C 175.300 175.300 177.040 -1.740 RESID 116 (L): CA 51.420 51.420 53.942 -2.522 RESID 116 (L): CB 42.110 42.110 42.894 -0.784 RESID 116 (L): H 8.076 8.076 7.730 0.346 RESID 117 (T): N 114.500 114.500 111.136 3.364 RESID 117 (T): HA 4.453 4.453 4.255 0.198 RESID 117 (T): C 172.800 172.800 174.211 -1.411 RESID 117 (T): CA 57.970 57.970 61.719 -3.749 RESID 117 (T): CB 68.610 68.610 69.978 -1.369 RESID 117 (T): H 9.116 9.116 8.171 0.945 RESID 118 (D): N 121.000 121.000 119.221 1.779 RESID 118 (D): HA 4.196 4.196 4.638 -0.442 RESID 118 (D): C 175.900 175.900 177.644 -1.744 RESID 118 (D): CA 55.360 55.360 56.179 -0.819 RESID 118 (D): CB 37.110 37.110 40.982 -3.872 RESID 118 (D): H 8.847 8.847 8.641 0.206 RESID 119 (E): N 119.100 119.100 119.368 -0.268 RESID 119 (E): HA 4.070 4.070 4.438 -0.368 RESID 119 (E): C 176.500 176.500 177.590 -1.090 RESID 119 (E): CA 57.280 57.280 58.786 -1.506 RESID 119 (E): CB 26.430 26.430 29.593 -3.163 RESID 119 (E): H 8.626 8.626 8.421 0.204 RESID 120 (E): N 120.500 120.500 118.337 2.163 RESID 120 (E): HA 3.990 3.990 4.057 -0.067 RESID 120 (E): C 177.400 177.400 178.693 -1.293 RESID 120 (E): CA 56.590 56.590 59.344 -2.754 RESID 120 (E): CB 27.790 27.790 28.168 -0.378 RESID 120 (E): H 7.724 7.724 8.840 -1.116 RESID 121 (V): N 121.100 121.100 114.751 6.349 RESID 121 (V): HA 3.587 3.587 3.801 -0.214 RESID 121 (V): C 174.600 174.600 177.740 -3.140 RESID 121 (V): CA 64.310 64.310 65.269 -0.959 RESID 121 (V): CB 28.380 28.380 31.407 -3.027 RESID 121 (V): H 8.062 8.062 7.917 0.145 RESID 122 (D): N 119.600 119.600 121.922 -2.322 RESID 122 (D): HA 4.309 4.309 4.345 -0.036 RESID 122 (D): C 176.500 176.500 178.838 -2.338 RESID 122 (D): CA 55.000 55.000 57.326 -2.326 RESID 122 (D): CB 37.900 37.900 40.085 -2.185 RESID 122 (D): H 8.007 8.007 7.748 0.259 RESID 123 (E): N 119.300 119.300 119.200 0.100 RESID 123 (E): HA 3.998 3.998 4.068 -0.070 RESID 123 (E): C 175.400 175.400 178.716 -3.316 RESID 123 (E): CA 56.660 56.660 58.594 -1.934 RESID 123 (E): CB 26.790 26.790 29.479 -2.689 RESID 123 (E): H 7.967 7.967 8.067 -0.100 RESID 124 (M): N 119.600 119.600 120.793 -1.193 RESID 124 (M): HA 4.033 4.033 4.542 -0.509 RESID 124 (M): C 176.500 176.500 178.600 -2.100 RESID 124 (M): CA 56.970 56.970 58.454 -1.484 RESID 124 (M): CB 30.470 30.470 32.315 -1.845 RESID 124 (M): H 7.789 7.789 7.834 -0.045 RESID 125 (I): N 118.500 118.500 116.265 2.235 RESID 125 (I): HA 3.499 3.499 3.775 -0.276 RESID 125 (I): C 174.600 174.600 177.415 -2.815 RESID 125 (I): CA 61.190 61.190 63.642 -2.452 RESID 125 (I): CB 33.510 33.510 37.521 -4.011 RESID 125 (I): H 7.940 7.940 7.713 0.227 RESID 126 (R): N 118.300 118.300 119.024 -0.724 RESID 126 (R): HA 4.008 4.008 4.201 -0.193 RESID 126 (R): C 176.800 176.800 178.446 -1.646 RESID 126 (R): CA 57.100 57.100 58.975 -1.875 RESID 126 (R): CB 27.570 27.570 30.611 -3.042 RESID 126 (R): H 8.168 8.168 7.933 0.235 RESID 127 (E): N 116.300 116.300 119.603 -3.303 RESID 127 (E): HA 3.983 3.983 4.183 -0.200 RESID 127 (E): C 174.700 174.700 177.579 -2.879 RESID 127 (E): CA 55.880 55.880 58.332 -2.452 RESID 127 (E): CB 26.940 26.940 29.592 -2.652 RESID 127 (E): H 7.918 7.918 8.416 -0.498 RESID 128 (A): N 119.100 119.100 121.045 -1.945 RESID 128 (A): HA 4.418 4.418 4.027 0.391 RESID 128 (A): CA 49.510 49.510 54.162 -4.652 RESID 128 (A): CB 18.740 18.740 18.793 -0.053 RESID 128 (A): H 7.354 7.354 7.545 -0.191 RESID 129 (D): N 117.400 117.400 118.002 -0.602 RESID 129 (D): HA 4.502 4.502 4.685 -0.183 RESID 129 (D): C 173.400 173.400 176.799 -3.399 RESID 129 (D): CA 51.410 51.410 53.125 -1.715 RESID 129 (D): CB 37.700 37.700 42.817 -5.117 RESID 129 (D): H 7.871 7.871 7.521 0.350 RESID 130 (I): N 128.000 128.000 117.594 10.406 RESID 130 (I): HA 3.917 3.917 4.248 -0.331 RESID 130 (I): C 175.300 175.300 176.021 -0.721 RESID 130 (I): CA 60.710 60.710 61.292 -0.582 RESID 130 (I): CB 35.810 35.810 37.797 -1.987 RESID 130 (I): H 8.384 8.384 8.304 0.080 RESID 131 (D): N 116.800 116.800 122.236 -5.436 RESID 131 (D): HA 4.550 4.550 4.491 0.059 RESID 131 (D): C 175.600 175.600 177.713 -2.113 RESID 131 (D): CA 51.220 51.220 56.387 -5.167 RESID 131 (D): CB 37.230 37.230 41.335 -4.105 RESID 131 (D): H 8.281 8.281 8.655 -0.374 RESID 132 (G): N 108.500 108.500 107.757 0.743 RESID 132 (G): C 172.600 172.600 174.680 -2.080 RESID 132 (G): CA 44.850 44.850 45.908 -1.058 RESID 132 (G): H 7.575 7.575 8.750 -1.175 RESID 133 (D): N 120.800 120.800 117.107 3.693 RESID 133 (D): HA 4.464 4.464 4.642 -0.178 RESID 133 (D): C 174.900 174.900 176.763 -1.863 RESID 133 (D): CA 50.990 50.990 53.222 -2.232 RESID 133 (D): CB 37.590 37.590 40.298 -2.708 RESID 133 (D): H 8.326 8.326 8.065 0.261 RESID 134 (G): N 112.900 112.900 108.729 4.171 RESID 134 (G): C 170.200 170.200 173.573 -3.373 RESID 134 (G): CA 43.050 43.050 45.420 -2.370 RESID 134 (G): H 10.310 10.310 8.124 2.186 RESID 135 (Q): N 115.400 115.400 120.667 -5.267 RESID 135 (Q): HA 4.860 4.860 4.600 0.260 RESID 135 (Q): C 172.100 172.100 173.691 -1.591 RESID 135 (Q): CA 50.530 50.530 54.652 -4.122 RESID 135 (Q): CB 30.020 30.020 31.959 -1.939 RESID 135 (Q): H 7.937 7.937 8.320 -0.383 RESID 136 (V): N 125.500 125.500 124.005 1.495 RESID 136 (V): HA 5.190 5.190 4.789 0.401 RESID 136 (V): C 173.200 173.200 174.757 -1.557 RESID 136 (V): CA 59.100 59.100 60.915 -1.815 RESID 136 (V): CB 30.920 30.920 34.017 -3.097 RESID 136 (V): H 9.112 9.112 8.607 0.505 RESID 137 (N): N 129.000 129.000 123.539 5.461 RESID 137 (N): HA 5.232 5.232 5.173 0.059 RESID 137 (N): C 172.200 172.200 174.919 -2.719 RESID 137 (N): CA 48.460 48.460 52.136 -3.675 RESID 137 (N): CB 35.690 35.690 41.959 -6.269 RESID 137 (N): H 9.509 9.509 8.698 0.811 RESID 138 (Y): N 118.400 118.400 122.806 -4.406 RESID 138 (Y): HA 3.424 3.424 3.768 -0.344 RESID 138 (Y): C 173.500 173.500 176.779 -3.279 RESID 138 (Y): CA 60.030 60.030 61.194 -1.163 RESID 138 (Y): H 8.420 8.420 9.045 -0.625 RESID 139 (E): N 118.400 118.400 117.516 0.884 RESID 139 (E): HA 3.641 3.641 3.559 0.082 RESID 139 (E): C 177.900 177.900 178.656 -0.756 RESID 139 (E): CA 57.740 57.740 59.608 -1.868 RESID 139 (E): CB 26.390 26.390 28.759 -2.369 RESID 139 (E): H 8.066 8.066 8.660 -0.594 RESID 140 (E): N 119.900 119.900 119.631 0.269 RESID 140 (E): C 176.700 176.700 178.633 -1.933 RESID 140 (E): CA 55.900 55.900 58.113 -2.213 RESID 140 (E): CB 27.200 27.200 29.747 -2.547 RESID 140 (E): H 8.728 8.728 8.391 0.337 RESID 141 (F): N 124.600 124.600 120.956 3.644 RESID 141 (F): HA 3.984 3.984 4.176 -0.192 RESID 141 (F): C 174.200 174.200 177.370 -3.170 RESID 141 (F): CA 58.960 58.960 61.342 -2.382 RESID 141 (F): CB 37.270 37.270 38.439 -1.169 RESID 141 (F): H 8.920 8.920 7.788 1.132 RESID 142 (V): N 119.300 119.300 117.230 2.070 RESID 142 (V): HA 3.121 3.121 3.655 -0.534 RESID 142 (V): C 176.900 176.900 177.519 -0.619 RESID 142 (V): CA 64.430 64.430 66.142 -1.712 RESID 142 (V): H 8.536 8.536 7.250 1.286 RESID 143 (Q): N 118.200 118.200 116.905 1.295 RESID 143 (Q): HA 3.851 3.851 4.036 -0.185 RESID 143 (Q): C 175.300 175.300 177.272 -1.972 RESID 143 (Q): CA 56.260 56.260 57.746 -1.486 RESID 143 (Q): H 7.404 7.404 7.582 -0.178 RESID 144 (M): N 119.400 119.400 117.896 1.504 RESID 144 (M): HA 4.107 4.107 4.148 -0.041 RESID 144 (M): C 175.400 175.400 176.714 -1.314 RESID 144 (M): CA 55.500 55.500 58.141 -2.641 RESID 144 (M): CB 30.460 30.460 33.514 -3.054 RESID 144 (M): H 7.878 7.878 7.957 -0.079 RESID 145 (M): N 115.000 115.000 117.088 -2.088 RESID 145 (M): HA 4.281 4.281 4.626 -0.345 RESID 145 (M): C 174.900 174.900 174.448 0.452 RESID 145 (M): CA 52.740 52.740 55.174 -2.434 RESID 145 (M): H 7.852 7.852 7.459 0.393 RESID 146 (T): N 111.100 111.100 117.216 -6.116 RESID 146 (T): HA 4.306 4.306 4.503 -0.197 RESID 146 (T): C 171.600 171.600 174.006 -2.406 RESID 146 (T): CA 59.830 59.830 61.705 -1.875 RESID 146 (T): CB 67.510 67.510 69.416 -1.906 RESID 146 (T): H 7.571 7.571 8.170 -0.599 RESID 147 (A): N 126.300 126.300 128.617 -2.317 RESID 147 (A): HA 4.300 4.300 4.102 0.198 RESID 147 (A): C 174.000 174.000 177.255 -3.255 RESID 147 (A): CA 50.190 50.190 54.301 -4.111 RESID 147 (A): CB 16.480 16.480 19.460 -2.980 RESID 147 (A): H 7.723 7.723 8.482 -0.759 N HA C CA CB H RESID 3 (Q): ----- 0.179 -2.488 -3.613 -2.390 -0.357 RESID 4 (L): 2.538 -0.023 -0.097 -2.564 -2.741 -0.273 RESID 5 (T): -2.391 0.185 -2.009 -2.257 -3.241 0.598 RESID 6 (E): -1.965 -0.038 -1.069 -1.789 -2.908 -0.019 RESID 7 (E): 0.676 0.080 -2.531 -2.223 -2.826 -0.044 RESID 8 (Q): 2.009 -0.283 -3.147 -2.634 -1.947 0.072 RESID 9 (I): -0.308 0.042 -2.887 -1.030 -2.748 0.973 RESID 10 (A): -1.470 ----- -0.909 -2.740 -2.658 -0.618 RESID 11 (E): 0.510 0.234 -1.313 -2.670 -2.904 -0.216 RESID 12 (F): 2.740 0.654 -1.931 -4.524 -3.464 0.387 RESID 13 (K): 3.412 -0.199 -3.015 -2.004 -2.939 1.359 RESID 14 (E): 1.302 -0.076 -2.105 -2.127 -2.777 -0.799 RESID 15 (A): 0.959 0.238 -2.607 -1.885 -2.422 -0.057 RESID 16 (F): 0.019 -1.174 -2.655 -2.249 -2.195 0.981 RESID 17 (S): -1.580 -0.497 -3.926 -2.136 -2.139 -0.172 RESID 18 (L): -2.779 -0.003 -2.626 -3.135 -2.678 0.253 RESID 19 (F): -0.617 ----- -4.071 -5.108 -0.081 -0.433 RESID 20 (D): -0.614 -0.116 -3.555 -4.711 -5.011 -0.068 RESID 21 (K): 5.033 0.031 -2.031 -3.267 -2.273 -0.260 RESID 22 (D): -2.784 0.194 -1.985 -5.429 -4.045 0.132 RESID 23 (G): 0.228 ----- -1.460 0.181 ----- -0.027 RESID 24 (D): -0.182 0.095 -2.021 -5.699 -5.814 -0.386 RESID 25 (G): 4.633 ----- -2.457 -2.100 ----- 2.687 RESID 26 (T): -7.530 0.828 -2.403 -4.948 -2.707 -0.445 RESID 27 (I): 2.321 0.346 -1.896 -2.182 -1.348 1.598 RESID 28 (T): 2.059 0.170 -2.411 -3.426 -1.517 0.470 RESID 29 (T): -1.363 0.124 -2.090 -2.168 -3.548 0.497 RESID 30 (K): -0.508 0.156 -1.659 -3.201 -2.093 -0.070 RESID 31 (E): 2.405 0.086 -2.501 -2.315 -2.439 0.183 RESID 32 (L): -0.563 -0.094 -2.022 -1.941 -1.882 1.298 RESID 33 (G): 1.360 ----- -3.873 -1.893 ----- 0.117 RESID 34 (T): -0.846 -0.054 -1.754 -2.256 -2.359 0.596 RESID 35 (V): 0.739 -0.164 -0.633 -1.767 -2.703 0.273 RESID 36 (M): 0.662 0.091 -1.758 -1.494 ----- 1.044 RESID 37 (R): -0.064 0.769 -0.669 -2.983 ----- 0.439 RESID 38 (S): 3.443 0.154 -3.867 -1.838 -2.675 -0.123 RESID 39 (L): 0.252 0.056 -1.785 -2.211 ----- 0.017 RESID 40 (G): -1.383 ----- -2.474 -2.607 ----- 0.058 RESID 41 (Q): -2.240 0.704 -2.533 -4.750 -0.285 -0.289 RESID 42 (N): -4.342 -0.099 ----- -1.678 ----- -0.046 RESID 43 (P): ----- 0.687 -3.244 -5.809 -2.407 ----- RESID 44 (T): -0.408 0.791 -4.069 -8.447 -0.020 0.860 RESID 45 (E): 0.762 -0.319 -2.003 -0.654 -3.201 0.389 RESID 46 (A): -3.634 0.081 -1.789 -3.068 -2.369 -0.165 RESID 47 (E): 0.902 -0.140 -1.741 -2.389 -2.560 -0.036 RESID 48 (L): 0.374 0.053 -2.868 -1.739 -1.883 0.723 RESID 49 (Q): -1.382 0.028 -1.917 -3.519 -2.353 -0.369 RESID 50 (D): 0.910 -0.051 -2.273 -1.647 -2.792 0.358 RESID 51 (M): -1.155 -0.064 -2.042 -2.397 -2.123 0.608 RESID 52 (I): -1.461 -0.020 -2.791 -3.588 1.623 -1.136 RESID 53 (N): -0.055 0.014 -2.701 -3.657 -2.736 0.670 RESID 54 (E): -3.674 0.038 -2.901 -3.054 -2.027 -0.150 RESID 55 (V): -8.443 0.561 -4.844 -7.131 ----- -0.564 RESID 56 (D): 7.241 0.118 ----- -3.974 -3.312 -0.910 RESID 57 (A): 10.999 -0.004 -1.889 -1.564 -1.277 0.615 RESID 58 (D): -4.677 0.210 -1.963 -5.551 -3.488 0.542 RESID 59 (G): 2.783 ----- -0.798 -0.602 ----- -0.231 RESID 60 (N): 3.486 -0.251 -0.094 -1.396 -1.462 0.140 RESID 61 (G): 5.973 ----- -2.668 -3.061 ----- 1.866 RESID 62 (T): 0.823 0.220 -2.544 -2.740 -3.017 0.399 RESID 63 (I): 0.300 0.839 -1.657 -2.913 -4.700 0.764 RESID 64 (D): 2.204 0.574 -3.325 -4.620 -2.092 0.447 RESID 65 (F): -1.747 ----- ----- -2.771 ----- -0.056 RESID 66 (P): ----- ----- -1.484 -2.476 -3.251 ----- RESID 67 (E): -0.128 ----- -2.800 -3.239 -2.503 -0.729 RESID 68 (F): 1.333 ----- -2.536 -3.013 -1.396 0.669 RESID 69 (L): 0.425 -0.469 -2.411 -2.788 -3.391 -0.166 RESID 70 (T): 0.442 0.377 -2.940 -2.864 -3.010 -0.127 RESID 71 (M): 0.120 -0.233 -2.038 -2.829 -1.965 -0.742 RESID 72 (M): -0.210 0.040 -2.371 -4.207 -2.438 0.123 RESID 73 (A): 0.236 0.184 -1.794 -2.908 -2.627 0.613 RESID 74 (R): -0.353 ----- -3.374 -3.390 -2.641 0.083 RESID 75 (K): 1.299 0.095 -2.450 -2.838 ----- -0.080 RESID 76 (M): 0.099 -0.105 -1.072 -0.270 ----- -0.063 RESID 77 (K): -0.326 -0.242 -2.170 -0.573 -4.493 -0.437 RESID 78 (D): -1.585 0.153 -4.161 -2.925 -3.057 -0.339 RESID 79 (T): 3.098 0.300 -3.845 -5.807 -1.780 -0.363 RESID 80 (D): 2.281 0.203 -4.251 -4.177 -0.936 -0.255 RESID 81 (S): 0.811 0.353 -3.363 -5.551 -1.765 0.383 RESID 82 (E): 0.439 0.086 -3.502 -3.661 -2.761 0.594 RESID 83 (E): 1.408 -0.015 -3.098 -1.901 ----- 0.603 RESID 84 (E): -0.774 0.017 -2.422 -2.038 -2.905 0.615 RESID 85 (I): 2.447 0.221 -2.329 -2.010 -3.174 -0.824 RESID 86 (R): 1.929 ----- -2.157 -2.208 -2.569 0.674 RESID 87 (E): -1.128 0.003 -1.919 -2.476 -2.732 0.264 RESID 88 (A): 1.434 -0.029 -2.239 -1.260 -2.849 0.481 RESID 89 (F): -2.075 -0.833 -3.054 -1.969 -2.341 0.719 RESID 90 (R): -2.906 0.311 -2.490 -3.035 -2.278 -0.238 RESID 91 (V): 0.096 -0.196 -3.487 -2.628 ----- -0.135 RESID 92 (F): -2.859 ----- -1.646 -3.044 -2.048 -0.982 RESID 93 (D): 0.280 -0.122 -0.542 -3.292 ----- -0.081 RESID 94 (K): 1.651 -0.139 -1.866 -2.090 -2.312 -0.747 RESID 95 (D): -1.799 0.211 -2.983 -4.978 -3.747 0.086 RESID 96 (G): -0.792 ----- -2.887 -2.507 ----- -0.673 RESID 97 (N): -3.753 0.075 -2.185 -3.611 -3.359 -0.267 RESID 98 (G): 7.119 ----- -2.433 -1.782 ----- 3.263 RESID 99 (Y): -2.054 0.411 -3.844 -3.545 -0.673 -0.321 RESID 100 (I): 3.619 0.514 -3.440 -3.491 -2.643 1.712 RESID 101 (S): 0.217 ----- -3.160 -4.168 -1.570 0.761 RESID 102 (A): -1.327 -0.182 -2.277 -1.972 -3.050 0.138 RESID 103 (A): -3.026 ----- -1.351 -2.429 -2.359 0.359 RESID 104 (E): 1.079 ----- -2.413 -2.336 -3.042 0.200 RESID 105 (L): -0.155 0.033 -2.380 -2.078 -7.389 0.306 RESID 106 (R): -1.108 ----- -1.738 -3.123 ----- 0.506 RESID 107 (H): 2.361 -0.044 -2.458 -2.515 ----- -0.134 RESID 108 (V): -0.598 -0.107 -2.603 -2.555 -2.303 0.480 RESID 109 (M): -1.463 0.203 -2.803 -2.790 -2.281 0.190 RESID 110 (T): 0.130 -0.017 -0.666 -2.516 -2.344 0.394 RESID 111 (N): 4.166 -0.026 -3.692 -2.291 -2.472 0.402 RESID 112 (L): 0.014 0.248 -2.023 -3.782 -3.256 0.565 RESID 113 (G): 3.150 ----- -0.535 -2.420 ----- 0.357 RESID 114 (E): 1.504 -0.220 -4.494 -3.601 -2.853 -0.790 RESID 115 (K): 4.202 0.229 -3.529 -5.050 -3.180 0.124 RESID 116 (L): 6.634 0.358 -1.740 -2.522 -0.784 0.346 RESID 117 (T): 3.364 0.198 -1.411 -3.749 -1.369 0.945 RESID 118 (D): 1.779 -0.442 -1.744 -0.819 -3.872 0.206 RESID 119 (E): -0.268 -0.368 -1.090 -1.506 -3.163 0.204 RESID 120 (E): 2.163 -0.067 -1.293 -2.754 -0.378 -1.116 RESID 121 (V): 6.349 -0.214 -3.140 -0.959 -3.027 0.145 RESID 122 (D): -2.322 -0.036 -2.338 -2.326 -2.185 0.259 RESID 123 (E): 0.100 -0.070 -3.316 -1.934 -2.689 -0.100 RESID 124 (M): -1.193 -0.509 -2.100 -1.484 -1.845 -0.045 RESID 125 (I): 2.235 -0.276 -2.815 -2.452 -4.011 0.227 RESID 126 (R): -0.724 -0.193 -1.646 -1.875 -3.042 0.235 RESID 127 (E): -3.303 -0.200 -2.879 -2.452 -2.652 -0.498 RESID 128 (A): -1.945 0.391 ----- -4.652 -0.053 -0.191 RESID 129 (D): -0.602 -0.183 -3.399 -1.715 -5.117 0.350 RESID 130 (I): 10.406 -0.331 -0.721 -0.582 -1.987 0.080 RESID 131 (D): -5.436 0.059 -2.113 -5.167 -4.105 -0.374 RESID 132 (G): 0.743 ----- -2.080 -1.058 ----- -1.175 RESID 133 (D): 3.693 -0.178 -1.863 -2.232 -2.708 0.261 RESID 134 (G): 4.171 ----- -3.373 -2.370 ----- 2.186 RESID 135 (Q): -5.267 0.260 -1.591 -4.122 -1.939 -0.383 RESID 136 (V): 1.495 0.401 -1.557 -1.815 -3.097 0.505 RESID 137 (N): 5.461 0.059 -2.719 -3.675 -6.269 0.811 RESID 138 (Y): -4.406 -0.344 -3.279 -1.163 ----- -0.625 RESID 139 (E): 0.884 0.082 -0.756 -1.868 -2.369 -0.594 RESID 140 (E): 0.269 ----- -1.933 -2.213 -2.547 0.337 RESID 141 (F): 3.644 -0.192 -3.170 -2.382 -1.169 1.132 RESID 142 (V): 2.070 -0.534 -0.619 -1.712 ----- 1.286 RESID 143 (Q): 1.295 -0.185 -1.972 -1.486 ----- -0.178 RESID 144 (M): 1.504 -0.041 -1.314 -2.641 -3.054 -0.079 RESID 145 (M): -2.088 -0.345 0.452 -2.434 ----- 0.393 RESID 146 (T): -6.116 -0.197 -2.406 -1.875 -1.906 -0.599 RESID 147 (A): -2.317 0.198 -3.255 -4.111 -2.980 -0.759 DATA CS_STAT_INFO N RMS: 2.973 ppm Count: 143 Average Difference: -0.367 +/- 2.961 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 142 Average Difference: -0.046 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 2.520 ppm Count: 142 Average Difference: 2.334 +/- 0.953 ppm DATA CS_STAT_INFO CA RMS: 3.085 ppm Count: 146 Average Difference: 2.786 +/- 1.330 ppm DATA CS_STAT_INFO CB RMS: 2.837 ppm Count: 118 Average Difference: 2.582 +/- 1.180 ppm DATA CS_STAT_INFO HN RMS: 0.696 ppm Count: 144 Average Difference: -0.170 +/- 0.678 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (D): N 118.400 118.400 121.615 -3.215 RESID 2 (D): HA 4.614 4.614 4.748 -0.134 RESID 2 (D): C 173.000 173.000 176.343 -3.343 RESID 2 (D): CA 52.020 52.020 53.873 -1.853 RESID 2 (D): CB 38.820 38.820 41.625 -2.805 RESID 2 (D): H 8.311 8.311 8.335 -0.024 RESID 3 (Q): HA 4.354 4.354 4.138 0.216 RESID 3 (Q): C 173.000 173.000 176.033 -3.033 RESID 3 (Q): CA 52.910 52.910 56.724 -3.813 RESID 3 (Q): CB 27.150 27.150 29.446 -2.296 RESID 3 (Q): H 8.321 8.321 8.632 -0.311 RESID 4 (L): N 123.200 123.200 120.936 2.264 RESID 4 (L): HA 4.650 4.650 4.868 -0.218 RESID 4 (L): C 175.100 175.100 175.816 -0.716 RESID 4 (L): CA 51.790 51.790 53.879 -2.088 RESID 4 (L): CB 40.860 40.860 43.803 -2.943 RESID 4 (L): H 8.268 8.268 8.147 0.121 RESID 5 (T): N 113.000 113.000 115.279 -2.279 RESID 5 (T): HA 4.754 4.754 4.660 0.094 RESID 5 (T): C 172.800 172.800 174.987 -2.187 RESID 5 (T): CA 57.880 57.880 59.799 -1.919 RESID 5 (T): CB 68.480 68.480 72.038 -3.558 RESID 5 (T): H 8.682 8.682 8.195 0.487 RESID 6 (E): N 120.500 120.500 122.446 -1.946 RESID 6 (E): HA 3.963 3.963 4.004 -0.041 RESID 6 (E): C 176.800 176.800 178.286 -1.486 RESID 6 (E): CA 57.430 57.430 59.582 -2.152 RESID 6 (E): CB 26.520 26.520 29.652 -3.132 RESID 6 (E): H 8.990 8.990 9.026 -0.036 RESID 7 (E): N 119.600 119.600 118.871 0.729 RESID 7 (E): HA 4.069 4.069 4.032 0.037 RESID 7 (E): C 176.500 176.500 179.092 -2.592 RESID 7 (E): CA 57.380 57.380 59.497 -2.117 RESID 7 (E): CB 26.430 26.430 29.319 -2.889 RESID 7 (E): H 8.668 8.668 8.625 0.043 RESID 8 (Q): N 120.100 120.100 118.476 1.624 RESID 8 (Q): HA 3.869 3.869 4.140 -0.271 RESID 8 (Q): C 175.700 175.700 178.899 -3.199 RESID 8 (Q): CA 55.950 55.950 58.657 -2.707 RESID 8 (Q): CB 26.810 26.810 28.910 -2.100 RESID 8 (Q): H 7.721 7.721 7.518 0.203 RESID 9 (I): N 119.600 119.600 119.909 -0.309 RESID 9 (I): HA 3.712 3.712 3.811 -0.099 RESID 9 (I): C 175.100 175.100 177.931 -2.831 RESID 9 (I): CA 63.530 63.530 64.792 -1.262 RESID 9 (I): CB 35.080 35.080 37.873 -2.793 RESID 9 (I): H 8.373 8.373 7.407 0.966 RESID 10 (A): N 121.300 121.300 122.336 -1.036 RESID 10 (A): C 178.400 178.400 179.317 -0.917 RESID 10 (A): CA 52.790 52.790 55.453 -2.663 RESID 10 (A): CB 15.360 15.360 17.988 -2.628 RESID 10 (A): H 7.984 7.984 8.386 -0.402 RESID 11 (E): N 119.500 119.500 119.030 0.470 RESID 11 (E): HA 4.147 4.147 3.875 0.272 RESID 11 (E): C 177.900 177.900 179.019 -1.119 RESID 11 (E): CA 56.670 56.670 59.267 -2.597 RESID 11 (E): CB 26.500 26.500 29.241 -2.741 RESID 11 (E): H 7.779 7.779 7.891 -0.112 RESID 12 (F): N 120.200 120.200 118.131 2.069 RESID 12 (F): HA 5.020 5.020 4.255 0.765 RESID 12 (F): C 176.100 176.100 178.052 -1.952 RESID 12 (F): CA 56.610 56.610 61.296 -4.686 RESID 12 (F): CB 35.280 35.280 38.794 -3.514 RESID 12 (F): H 8.562 8.562 7.899 0.663 RESID 13 (K): N 123.500 123.500 119.543 3.957 RESID 13 (K): HA 3.989 3.989 4.061 -0.072 RESID 13 (K): C 176.700 176.700 179.119 -2.419 RESID 13 (K): CA 57.520 57.520 59.678 -2.158 RESID 13 (K): CB 29.310 29.310 32.385 -3.075 RESID 13 (K): H 9.161 9.161 7.503 1.658 RESID 14 (E): N 120.400 120.400 118.520 1.880 RESID 14 (E): HA 4.125 4.125 4.163 -0.038 RESID 14 (E): C 176.800 176.800 179.118 -2.318 RESID 14 (E): CA 56.730 56.730 58.834 -2.104 RESID 14 (E): CB 26.600 26.600 29.512 -2.912 RESID 14 (E): H 7.786 7.786 8.349 -0.563 RESID 15 (A): N 122.600 122.600 121.925 0.675 RESID 15 (A): HA 4.283 4.283 3.994 0.289 RESID 15 (A): C 176.400 176.400 179.153 -2.753 RESID 15 (A): CA 52.590 52.590 54.813 -2.223 RESID 15 (A): CB 15.540 15.540 18.107 -2.567 RESID 15 (A): H 7.981 7.981 8.418 -0.437 RESID 16 (F): N 119.400 119.400 118.301 1.099 RESID 16 (F): HA 3.206 3.206 4.450 -1.244 RESID 16 (F): C 174.600 174.600 177.127 -2.527 RESID 16 (F): CA 59.360 59.360 61.393 -2.033 RESID 16 (F): CB 37.040 37.040 39.271 -2.231 RESID 16 (F): H 8.796 8.796 7.544 1.252 RESID 17 (S): N 112.600 112.600 114.157 -1.557 RESID 17 (S): HA 4.028 4.028 4.243 -0.215 RESID 17 (S): C 172.400 172.400 175.783 -3.383 RESID 17 (S): CA 58.820 58.820 60.639 -1.819 RESID 17 (S): CB 60.680 60.680 63.772 -3.092 RESID 17 (S): H 7.898 7.898 7.865 0.033 RESID 18 (L): N 121.000 121.000 124.179 -3.179 RESID 18 (L): HA 3.995 3.995 3.931 0.064 RESID 18 (L): C 175.300 175.300 177.933 -2.633 RESID 18 (L): CA 54.490 54.490 57.806 -3.316 RESID 18 (L): CB 38.870 38.870 41.396 -2.526 RESID 18 (L): H 7.426 7.426 7.219 0.207 RESID 19 (F): N 115.200 115.200 115.500 -0.300 RESID 19 (F): C 174.100 174.100 178.109 -4.009 RESID 19 (F): CA 56.640 56.640 61.670 -5.030 RESID 19 (F): CB 38.250 38.250 38.401 -0.151 RESID 19 (F): H 7.309 7.309 7.516 -0.207 RESID 20 (D): N 117.700 117.700 118.585 -0.885 RESID 20 (D): HA 4.540 4.540 4.536 0.004 RESID 20 (D): C 174.500 174.500 178.156 -3.656 RESID 20 (D): CA 49.720 49.720 54.678 -4.958 RESID 20 (D): CB 36.200 36.200 40.836 -4.636 RESID 20 (D): H 7.814 7.814 7.814 0.000 RESID 21 (K): N 124.400 124.400 119.188 5.212 RESID 21 (K): HA 3.954 3.954 3.897 0.057 RESID 21 (K): C 175.500 175.500 177.639 -2.139 RESID 21 (K): CA 55.890 55.890 59.017 -3.127 RESID 21 (K): CB 30.060 30.060 32.248 -2.188 RESID 21 (K): H 7.652 7.652 7.780 -0.128 RESID 22 (D): N 113.900 113.900 116.905 -3.005 RESID 22 (D): HA 4.585 4.585 4.382 0.203 RESID 22 (D): C 175.000 175.000 177.095 -2.095 RESID 22 (D): CA 50.130 50.130 55.657 -5.527 RESID 22 (D): CB 36.910 36.910 40.930 -4.020 RESID 22 (D): H 8.056 8.056 7.728 0.328 RESID 23 (G): N 109.200 109.200 108.894 0.306 RESID 23 (G): C 172.300 172.300 173.707 -1.407 RESID 23 (G): CA 44.590 44.590 44.485 0.105 RESID 23 (G): H 7.660 7.660 7.656 0.004 RESID 24 (D): N 118.600 118.600 118.166 0.434 RESID 24 (D): HA 4.617 4.617 4.528 0.089 RESID 24 (D): C 174.200 174.200 175.709 -1.509 RESID 24 (D): CA 49.970 49.970 55.303 -5.333 RESID 24 (D): CB 35.090 35.090 41.005 -5.915 RESID 24 (D): H 8.052 8.052 8.399 -0.347 RESID 25 (G): N 113.400 113.400 107.655 5.745 RESID 25 (G): C 170.600 170.600 173.191 -2.591 RESID 25 (G): CA 43.160 43.160 44.868 -1.708 RESID 25 (G): H 10.570 10.570 7.957 2.613 RESID 26 (T): N 109.100 109.100 117.344 -8.244 RESID 26 (T): HA 5.271 5.271 4.423 0.848 RESID 26 (T): C 170.200 170.200 172.686 -2.486 RESID 26 (T): CA 57.170 57.170 62.113 -4.943 RESID 26 (T): CB 69.920 69.920 72.558 -2.638 RESID 26 (T): H 7.661 7.661 8.126 -0.465 RESID 27 (I): N 127.100 127.100 126.430 0.670 RESID 27 (I): HA 4.971 4.971 4.682 0.289 RESID 27 (I): C 173.400 173.400 174.862 -1.462 RESID 27 (I): CA 57.820 57.820 60.081 -2.260 RESID 27 (I): CB 36.720 36.720 39.092 -2.372 RESID 27 (I): H 9.766 9.766 8.217 1.549 RESID 28 (T): N 116.500 116.500 117.176 -0.676 RESID 28 (T): HA 4.802 4.802 4.999 -0.197 RESID 28 (T): C 173.900 173.900 176.068 -2.168 RESID 28 (T): CA 56.980 56.980 59.470 -2.490 RESID 28 (T): CB 69.730 69.730 72.155 -2.425 RESID 28 (T): H 8.458 8.458 8.307 0.151 RESID 29 (T): N 112.900 112.900 113.148 -0.248 RESID 29 (T): HA 4.169 4.169 4.013 0.156 RESID 29 (T): C 174.500 174.500 176.634 -2.134 RESID 29 (T): CA 63.940 63.940 66.549 -2.609 RESID 29 (T): CB 65.170 65.170 68.657 -3.487 RESID 29 (T): H 9.066 9.066 8.668 0.398 RESID 30 (K): N 120.800 120.800 121.489 -0.689 RESID 30 (K): HA 4.111 4.111 3.968 0.143 RESID 30 (K): C 177.200 177.200 179.023 -1.823 RESID 30 (K): CA 56.530 56.530 59.364 -2.834 RESID 30 (K): CB 29.960 29.960 32.215 -2.255 RESID 30 (K): H 7.664 7.664 7.743 -0.079 RESID 31 (E): N 121.400 121.400 118.949 2.451 RESID 31 (E): HA 4.065 4.065 4.007 0.058 RESID 31 (E): C 176.500 176.500 179.060 -2.560 RESID 31 (E): CA 56.580 56.580 58.917 -2.337 RESID 31 (E): CB 27.160 27.160 29.764 -2.604 RESID 31 (E): H 7.635 7.635 7.426 0.209 RESID 32 (L): N 120.600 120.600 121.131 -0.531 RESID 32 (L): HA 4.082 4.082 4.307 -0.225 RESID 32 (L): C 176.300 176.300 178.788 -2.488 RESID 32 (L): CA 55.410 55.410 57.252 -1.842 RESID 32 (L): CB 39.970 39.970 41.887 -1.917 RESID 32 (L): H 8.699 8.699 7.576 1.123 RESID 33 (G): N 105.600 105.600 104.531 1.069 RESID 33 (G): C 172.500 172.500 176.165 -3.665 RESID 33 (G): CA 45.720 45.720 47.494 -1.774 RESID 33 (G): H 8.616 8.616 8.763 -0.147 RESID 34 (T): N 118.000 118.000 119.358 -1.358 RESID 34 (T): HA 3.913 3.913 3.950 -0.036 RESID 34 (T): C 174.500 174.500 176.319 -1.819 RESID 34 (T): CA 64.250 64.250 66.616 -2.366 RESID 34 (T): CB 66.100 66.100 68.668 -2.568 RESID 34 (T): H 7.867 7.867 7.458 0.409 RESID 35 (V): N 122.100 122.100 121.376 0.724 RESID 35 (V): HA 3.458 3.458 3.623 -0.165 RESID 35 (V): C 176.500 176.500 176.989 -0.489 RESID 35 (V): CA 63.630 63.630 65.761 -2.131 RESID 35 (V): CB 28.120 28.120 30.893 -2.773 RESID 35 (V): H 7.613 7.613 7.756 -0.143 RESID 36 (M): N 118.400 118.400 117.468 0.932 RESID 36 (M): HA 4.095 4.095 4.038 0.057 RESID 36 (M): C 176.500 176.500 178.032 -1.532 RESID 36 (M): CA 56.420 56.420 57.743 -1.323 RESID 36 (M): H 8.440 8.440 7.405 1.035 RESID 37 (R): N 119.000 119.000 118.426 0.574 RESID 37 (R): HA 4.801 4.801 4.059 0.742 RESID 37 (R): C 178.500 178.500 179.115 -0.615 RESID 37 (R): CA 56.420 56.420 59.349 -2.929 RESID 37 (R): H 8.474 8.474 8.120 0.354 RESID 38 (S): N 118.800 118.800 115.832 2.968 RESID 38 (S): HA 4.380 4.380 4.224 0.156 RESID 38 (S): C 172.200 172.200 175.981 -3.781 RESID 38 (S): CA 58.930 58.930 61.061 -2.131 RESID 38 (S): CB 60.200 60.200 62.840 -2.640 RESID 38 (S): H 7.899 7.899 8.131 -0.232 RESID 39 (L): N 120.600 120.600 119.760 0.840 RESID 39 (L): HA 4.495 4.495 4.439 0.056 RESID 39 (L): C 174.800 174.800 176.672 -1.872 RESID 39 (L): CA 51.930 51.930 53.981 -2.051 RESID 39 (L): H 7.364 7.364 7.321 0.043 RESID 40 (G): N 106.800 106.800 108.481 -1.681 RESID 40 (G): C 171.700 171.700 174.113 -2.413 RESID 40 (G): CA 42.970 42.970 45.681 -2.711 RESID 40 (G): H 7.862 7.862 7.789 0.073 RESID 41 (Q): N 118.400 118.400 120.898 -2.498 RESID 41 (Q): HA 4.480 4.480 3.787 0.693 RESID 41 (Q): C 171.400 171.400 174.000 -2.600 RESID 41 (Q): CA 51.890 51.890 56.548 -4.658 RESID 41 (Q): CB 28.080 28.080 28.115 -0.035 RESID 41 (Q): H 7.788 7.788 8.445 -0.657 RESID 42 (N): N 116.300 116.300 120.246 -3.946 RESID 42 (N): HA 5.193 5.193 5.288 -0.095 RESID 42 (N): CA 48.620 48.620 50.011 -1.391 RESID 42 (N): H 8.665 8.665 8.624 0.041 RESID 43 (P): HA 4.735 4.735 4.072 0.663 RESID 43 (P): C 175.100 175.100 178.509 -3.409 RESID 43 (P): CA 59.780 59.780 65.818 -6.038 RESID 43 (P): CB 29.390 29.390 31.579 -2.189 RESID 44 (T): N 112.900 112.900 112.992 -0.092 RESID 44 (T): HA 4.707 4.707 3.961 0.746 RESID 44 (T): C 172.600 172.600 176.770 -4.170 RESID 44 (T): CA 57.830 57.830 66.609 -8.779 RESID 44 (T): CB 68.490 68.490 68.358 0.132 RESID 44 (T): H 8.702 8.702 7.979 0.723 RESID 45 (E): N 120.800 120.800 120.040 0.760 RESID 45 (E): HA 3.975 3.975 4.326 -0.351 RESID 45 (E): C 176.300 176.300 178.328 -2.028 RESID 45 (E): CA 57.460 57.460 58.046 -0.586 RESID 45 (E): CB 26.420 26.420 29.641 -3.221 RESID 45 (E): H 8.789 8.789 8.530 0.259 RESID 46 (A): N 120.700 120.700 123.802 -3.102 RESID 46 (A): HA 4.089 4.089 4.074 0.015 RESID 46 (A): C 177.700 177.700 179.629 -1.929 RESID 46 (A): CA 52.410 52.410 55.277 -2.867 RESID 46 (A): CB 15.650 15.650 18.016 -2.366 RESID 46 (A): H 8.241 8.241 8.254 -0.013 RESID 47 (E): N 118.900 118.900 117.721 1.179 RESID 47 (E): HA 4.002 4.002 4.185 -0.183 RESID 47 (E): C 177.500 177.500 179.402 -1.902 RESID 47 (E): CA 56.410 56.410 58.564 -2.154 RESID 47 (E): CB 27.060 27.060 29.756 -2.696 RESID 47 (E): H 7.682 7.682 7.841 -0.159 RESID 48 (L): N 120.600 120.600 120.568 0.032 RESID 48 (L): HA 4.061 4.061 4.070 -0.009 RESID 48 (L): C 175.900 175.900 178.578 -2.678 RESID 48 (L): CA 55.270 55.270 56.880 -1.609 RESID 48 (L): CB 39.740 39.740 41.614 -1.874 RESID 48 (L): H 8.169 8.169 7.455 0.714 RESID 49 (Q): N 118.200 118.200 119.728 -1.528 RESID 49 (Q): HA 3.827 3.827 3.875 -0.048 RESID 49 (Q): C 175.900 175.900 178.129 -2.229 RESID 49 (Q): CA 55.970 55.970 59.055 -3.085 RESID 49 (Q): CB 25.520 25.520 27.909 -2.389 RESID 49 (Q): H 8.179 8.179 8.417 -0.238 RESID 50 (D): N 119.900 119.900 118.541 1.359 RESID 50 (D): HA 4.383 4.383 4.506 -0.123 RESID 50 (D): C 175.900 175.900 177.975 -2.075 RESID 50 (D): CA 54.950 54.950 56.423 -1.473 RESID 50 (D): CB 37.790 37.790 40.924 -3.134 RESID 50 (D): H 8.037 8.037 7.582 0.455 RESID 51 (M): N 119.300 119.300 120.921 -1.621 RESID 51 (M): HA 4.028 4.028 4.093 -0.065 RESID 51 (M): C 176.200 176.200 178.036 -1.836 RESID 51 (M): CA 56.710 56.710 59.065 -2.355 RESID 51 (M): CB 30.570 30.570 32.640 -2.070 RESID 51 (M): H 7.855 7.855 7.319 0.536 RESID 52 (I): N 118.200 118.200 118.978 -0.778 RESID 52 (I): HA 3.489 3.489 3.529 -0.040 RESID 52 (I): C 175.100 175.100 177.710 -2.610 RESID 52 (I): CA 62.220 62.220 65.576 -3.356 RESID 52 (I): CB 39.330 39.330 37.698 1.632 RESID 52 (I): H 7.701 7.701 8.670 -0.969 RESID 53 (N): N 117.700 117.700 117.775 -0.075 RESID 53 (N): HA 4.361 4.361 4.346 0.015 RESID 53 (N): C 174.800 174.800 177.477 -2.677 RESID 53 (N): CA 53.290 53.290 56.817 -3.527 RESID 53 (N): CB 35.440 35.440 38.094 -2.654 RESID 53 (N): H 8.529 8.529 7.830 0.699 RESID 54 (E): N 116.400 116.400 120.059 -3.659 RESID 54 (E): HA 4.021 4.021 3.970 0.051 RESID 54 (E): C 175.000 175.000 177.842 -2.842 RESID 54 (E): CA 56.240 56.240 59.296 -3.056 RESID 54 (E): CB 27.830 27.830 29.822 -1.992 RESID 54 (E): H 7.573 7.573 7.768 -0.195 RESID 55 (V): N 108.400 108.400 117.049 -8.649 RESID 55 (V): HA 4.446 4.446 3.905 0.541 RESID 55 (V): C 173.100 173.100 177.844 -4.744 RESID 55 (V): CA 58.090 58.090 65.210 -7.120 RESID 55 (V): H 7.204 7.204 7.530 -0.326 RESID 56 (D): N 126.900 126.900 120.615 6.285 RESID 56 (D): HA 4.638 4.638 4.548 0.090 RESID 56 (D): CA 51.050 51.050 55.528 -4.478 RESID 56 (D): CB 37.480 37.480 40.595 -3.115 RESID 56 (D): H 7.649 7.649 8.639 -0.990 RESID 57 (A): N 131.900 131.900 120.691 11.209 RESID 57 (A): HA 4.182 4.182 4.211 -0.029 RESID 57 (A): C 176.000 176.000 178.116 -2.116 RESID 57 (A): CA 51.690 51.690 53.207 -1.517 RESID 57 (A): CB 16.900 16.900 18.096 -1.196 RESID 57 (A): H 8.458 8.458 7.700 0.758 RESID 58 (D): N 113.800 113.800 118.253 -4.453 RESID 58 (D): HA 4.611 4.611 4.403 0.208 RESID 58 (D): C 175.200 175.200 177.040 -1.840 RESID 58 (D): CA 50.040 50.040 55.678 -5.638 RESID 58 (D): CB 37.200 37.200 40.824 -3.624 RESID 58 (D): H 8.125 8.125 7.575 0.550 RESID 59 (G): N 108.400 108.400 106.847 1.553 RESID 59 (G): C 172.500 172.500 173.322 -0.822 RESID 59 (G): CA 44.660 44.660 45.234 -0.574 RESID 59 (G): H 7.550 7.550 7.838 -0.288 RESID 60 (N): N 120.600 120.600 116.875 3.725 RESID 60 (N): HA 4.487 4.487 4.725 -0.238 RESID 60 (N): C 174.800 174.800 174.762 0.038 RESID 60 (N): CA 51.180 51.180 52.682 -1.502 RESID 60 (N): CB 37.840 37.840 39.260 -1.420 RESID 60 (N): H 8.356 8.356 8.043 0.313 RESID 61 (G): N 113.300 113.300 106.774 6.526 RESID 61 (G): C 171.100 171.100 173.728 -2.628 RESID 61 (G): CA 42.830 42.830 45.862 -3.032 RESID 61 (G): H 10.610 10.610 8.747 1.863 RESID 62 (T): N 112.900 112.900 111.658 1.242 RESID 62 (T): HA 4.756 4.756 4.975 -0.219 RESID 62 (T): C 170.500 170.500 173.210 -2.710 RESID 62 (T): CA 57.050 57.050 59.754 -2.704 RESID 62 (T): CB 69.100 69.100 72.204 -3.104 RESID 62 (T): H 8.111 8.111 7.810 0.301 RESID 63 (I): N 123.900 123.900 123.129 0.771 RESID 63 (I): HA 5.152 5.152 4.286 0.866 RESID 63 (I): C 172.900 172.900 174.181 -1.281 RESID 63 (I): CA 57.360 57.360 60.404 -3.045 RESID 63 (I): CB 36.860 36.860 42.072 -5.212 RESID 63 (I): H 8.905 8.905 8.964 -0.059 RESID 64 (D): N 128.200 128.200 126.278 1.922 RESID 64 (D): HA 5.342 5.342 4.782 0.560 RESID 64 (D): C 173.700 173.700 177.004 -3.304 RESID 64 (D): CA 49.470 49.470 54.042 -4.572 RESID 64 (D): CB 39.650 39.650 41.692 -2.042 RESID 64 (D): H 8.778 8.778 8.671 0.107 RESID 65 (F): N 118.700 118.700 120.528 -1.828 RESID 65 (F): CA 61.020 61.020 63.641 -2.621 RESID 65 (F): H 8.903 8.903 8.963 -0.060 RESID 66 (P): C 177.400 177.400 179.015 -1.615 RESID 66 (P): CA 63.960 63.960 66.327 -2.367 RESID 66 (P): CB 28.060 28.060 31.375 -3.315 RESID 67 (E): N 117.600 117.600 117.336 0.264 RESID 67 (E): C 176.100 176.100 178.768 -2.668 RESID 67 (E): CA 56.070 56.070 58.784 -2.714 RESID 67 (E): CB 26.750 26.750 29.321 -2.571 RESID 67 (E): H 7.894 7.894 8.614 -0.720 RESID 68 (F): N 123.500 123.500 122.682 0.818 RESID 68 (F): C 174.400 174.400 176.781 -2.381 RESID 68 (F): CA 58.610 58.610 61.831 -3.221 RESID 68 (F): CB 37.520 37.520 39.007 -1.487 RESID 68 (F): H 8.826 8.826 8.317 0.509 RESID 69 (L): N 119.000 119.000 118.446 0.554 RESID 69 (L): HA 3.334 3.334 3.877 -0.543 RESID 69 (L): C 176.600 176.600 179.121 -2.521 RESID 69 (L): CA 55.350 55.350 58.228 -2.878 RESID 69 (L): CB 38.180 38.180 41.604 -3.424 RESID 69 (L): H 8.321 8.321 8.415 -0.094 RESID 70 (T): N 115.500 115.500 115.351 0.149 RESID 70 (T): HA 4.317 4.317 3.915 0.402 RESID 70 (T): C 173.400 173.400 176.273 -2.873 RESID 70 (T): CA 63.720 63.720 66.726 -3.006 RESID 70 (T): CB 65.630 65.630 68.522 -2.892 RESID 70 (T): H 7.476 7.476 7.526 -0.050 RESID 71 (M): N 121.700 121.700 121.609 0.091 RESID 71 (M): HA 3.758 3.758 3.955 -0.197 RESID 71 (M): C 175.600 175.600 177.719 -2.119 RESID 71 (M): CA 56.370 56.370 59.315 -2.945 RESID 71 (M): CB 30.590 30.590 32.513 -1.923 RESID 71 (M): H 7.774 7.774 8.452 -0.678 RESID 72 (M): N 116.900 116.900 117.326 -0.426 RESID 72 (M): HA 3.993 3.993 3.963 0.030 RESID 72 (M): C 175.900 175.900 178.468 -2.568 RESID 72 (M): CA 53.200 53.200 57.498 -4.298 RESID 72 (M): CB 28.520 28.520 31.005 -2.485 RESID 72 (M): H 8.082 8.082 8.007 0.075 RESID 73 (A): N 122.300 122.300 122.820 -0.520 RESID 73 (A): HA 4.074 4.074 3.924 0.150 RESID 73 (A): C 177.200 177.200 179.359 -2.159 RESID 73 (A): CA 51.970 51.970 55.054 -3.084 RESID 73 (A): CB 15.740 15.740 18.366 -2.626 RESID 73 (A): H 8.149 8.149 8.038 0.111 RESID 74 (R): N 116.600 116.600 116.918 -0.318 RESID 74 (R): C 175.200 175.200 178.651 -3.451 RESID 74 (R): CA 55.560 55.560 58.867 -3.307 RESID 74 (R): CB 27.650 27.650 30.293 -2.643 RESID 74 (R): H 7.564 7.564 7.852 -0.288 RESID 75 (K): N 118.800 118.800 117.643 1.157 RESID 75 (K): HA 4.195 4.195 4.115 0.080 RESID 75 (K): C 175.100 175.100 177.369 -2.269 RESID 75 (K): CA 54.730 54.730 57.878 -3.148 RESID 75 (K): H 7.668 7.668 8.074 -0.406 RESID 76 (M): N 118.300 118.300 117.098 1.202 RESID 76 (M): HA 4.331 4.331 4.752 -0.421 RESID 76 (M): C 173.900 173.900 175.286 -1.386 RESID 76 (M): CA 54.010 54.010 53.290 0.720 RESID 76 (M): H 7.861 7.861 7.996 -0.135 RESID 77 (K): N 120.200 120.200 119.986 0.214 RESID 77 (K): HA 4.298 4.298 4.483 -0.185 RESID 77 (K): C 173.800 173.800 176.083 -2.283 RESID 77 (K): CA 54.070 54.070 54.789 -0.719 RESID 77 (K): CB 30.370 30.370 35.210 -4.840 RESID 77 (K): H 7.797 7.797 8.096 -0.299 RESID 78 (D): N 121.400 121.400 123.014 -1.614 RESID 78 (D): HA 4.673 4.673 4.453 0.220 RESID 78 (D): C 173.900 173.900 177.230 -3.330 RESID 78 (D): CA 51.900 51.900 54.756 -2.856 RESID 78 (D): CB 38.510 38.510 41.373 -2.864 RESID 78 (D): H 8.191 8.191 8.600 -0.409 RESID 79 (T): N 114.600 114.600 110.107 4.493 RESID 79 (T): HA 4.263 4.263 4.169 0.094 RESID 79 (T): C 171.900 171.900 175.968 -4.068 RESID 79 (T): CA 59.510 59.510 65.019 -5.509 RESID 79 (T): CB 67.090 67.090 68.785 -1.695 RESID 79 (T): H 8.063 8.063 8.305 -0.242 RESID 80 (D): N 123.100 123.100 122.238 0.862 RESID 80 (D): HA 4.712 4.712 4.493 0.219 RESID 80 (D): C 173.900 173.900 178.294 -4.394 RESID 80 (D): CA 51.900 51.900 56.360 -4.460 RESID 80 (D): CB 38.670 38.670 39.525 -0.855 RESID 80 (D): H 8.423 8.423 8.752 -0.329 RESID 81 (S): N 116.900 116.900 116.932 -0.032 RESID 81 (S): HA 4.498 4.498 4.072 0.426 RESID 81 (S): C 172.700 172.700 175.756 -3.056 RESID 81 (S): CA 56.360 56.360 61.689 -5.329 RESID 81 (S): CB 61.310 61.310 63.114 -1.804 RESID 81 (S): H 8.357 8.357 7.687 0.670 RESID 82 (E): N 122.800 122.800 121.172 1.628 RESID 82 (E): HA 4.128 4.128 3.808 0.320 RESID 82 (E): C 175.300 175.300 177.894 -2.594 RESID 82 (E): CA 56.270 56.270 59.430 -3.160 RESID 82 (E): CB 26.750 26.750 29.518 -2.768 RESID 82 (E): H 8.532 8.532 7.836 0.696 RESID 83 (E): N 119.400 119.400 116.750 2.650 RESID 83 (E): HA 4.034 4.034 4.232 -0.198 RESID 83 (E): C 176.000 176.000 179.779 -3.779 RESID 83 (E): CA 57.070 57.070 58.533 -1.463 RESID 83 (E): H 8.365 8.365 7.993 0.372 RESID 84 (E): N 118.700 118.700 120.931 -2.231 RESID 84 (E): HA 4.147 4.147 4.115 0.032 RESID 84 (E): C 177.000 177.000 179.229 -2.229 RESID 84 (E): CA 56.670 56.670 58.912 -2.242 RESID 84 (E): CB 26.800 26.800 29.476 -2.676 RESID 84 (E): H 8.073 8.073 7.776 0.297 RESID 85 (I): N 122.200 122.200 119.001 3.199 RESID 85 (I): HA 3.994 3.994 3.690 0.304 RESID 85 (I): C 175.300 175.300 177.464 -2.164 RESID 85 (I): CA 62.130 62.130 64.367 -2.237 RESID 85 (I): CB 34.500 34.500 37.620 -3.120 RESID 85 (I): H 8.043 8.043 8.821 -0.778 RESID 86 (R): N 121.700 121.700 119.876 1.824 RESID 86 (R): C 176.700 176.700 178.941 -2.241 RESID 86 (R): CA 57.360 57.360 59.981 -2.621 RESID 86 (R): CB 27.050 27.050 29.976 -2.926 RESID 86 (R): H 8.415 8.415 8.291 0.124 RESID 87 (E): N 118.600 118.600 119.664 -1.064 RESID 87 (E): HA 4.109 4.109 4.194 -0.085 RESID 87 (E): C 175.900 175.900 177.446 -1.546 RESID 87 (E): CA 56.430 56.430 58.833 -2.403 RESID 87 (E): CB 26.550 26.550 29.201 -2.651 RESID 87 (E): H 8.056 8.056 7.975 0.081 RESID 88 (A): N 122.000 122.000 120.358 1.642 RESID 88 (A): HA 4.218 4.218 4.300 -0.082 RESID 88 (A): C 176.600 176.600 179.190 -2.590 RESID 88 (A): CA 52.450 52.450 53.868 -1.418 RESID 88 (A): CB 15.300 15.300 18.008 -2.708 RESID 88 (A): H 7.934 7.934 7.274 0.660 RESID 89 (F): N 118.900 118.900 120.799 -1.899 RESID 89 (F): HA 3.151 3.151 4.265 -1.114 RESID 89 (F): C 173.800 173.800 176.893 -3.093 RESID 89 (F): CA 59.500 59.500 61.368 -1.868 RESID 89 (F): CB 36.370 36.370 39.081 -2.711 RESID 89 (F): H 8.537 8.537 7.978 0.559 RESID 90 (R): N 115.600 115.600 118.550 -2.950 RESID 90 (R): HA 3.864 3.864 3.847 0.017 RESID 90 (R): C 175.500 175.500 178.035 -2.535 RESID 90 (R): CA 56.110 56.110 59.128 -3.018 RESID 90 (R): CB 27.650 27.650 30.031 -2.381 RESID 90 (R): H 7.656 7.656 8.130 -0.474 RESID 91 (V): N 118.300 118.300 118.547 -0.247 RESID 91 (V): HA 3.487 3.487 3.688 -0.201 RESID 91 (V): C 174.700 174.700 177.805 -3.105 RESID 91 (V): CA 63.010 63.010 65.979 -2.969 RESID 91 (V): H 7.496 7.496 7.423 0.073 RESID 92 (F): N 116.300 116.300 118.251 -1.951 RESID 92 (F): C 174.300 174.300 175.995 -1.695 RESID 92 (F): CA 57.410 57.410 60.335 -2.925 RESID 92 (F): CB 37.620 37.620 39.797 -2.177 RESID 92 (F): H 7.460 7.460 8.174 -0.714 RESID 93 (D): N 116.900 116.900 117.106 -0.206 RESID 93 (D): HA 4.504 4.504 4.723 -0.219 RESID 93 (D): C 174.900 174.900 175.695 -0.795 RESID 93 (D): CA 49.540 49.540 52.602 -3.062 RESID 93 (D): H 7.821 7.821 7.951 -0.130 RESID 94 (K): N 125.900 125.900 124.609 1.291 RESID 94 (K): HA 3.888 3.888 4.100 -0.212 RESID 94 (K): C 175.700 175.700 177.615 -1.915 RESID 94 (K): CA 56.410 56.410 58.687 -2.276 RESID 94 (K): CB 30.170 30.170 32.612 -2.442 RESID 94 (K): H 7.689 7.689 8.489 -0.800 RESID 95 (D): N 114.000 114.000 116.494 -2.494 RESID 95 (D): HA 4.554 4.554 4.420 0.134 RESID 95 (D): C 175.100 175.100 178.175 -3.075 RESID 95 (D): CA 50.320 50.320 55.678 -5.358 RESID 95 (D): CB 36.990 36.990 40.748 -3.758 RESID 95 (D): H 8.179 8.179 7.935 0.244 RESID 96 (G): N 109.300 109.300 109.141 0.159 RESID 96 (G): C 172.500 172.500 175.720 -3.220 RESID 96 (G): CA 44.500 44.500 46.740 -2.240 RESID 96 (G): H 7.765 7.765 8.650 -0.885 RESID 97 (N): N 119.600 119.600 123.147 -3.547 RESID 97 (N): HA 4.644 4.644 4.564 0.080 RESID 97 (N): C 173.400 173.400 175.785 -2.385 RESID 97 (N): CA 50.070 50.070 54.350 -4.280 RESID 97 (N): CB 35.520 35.520 39.011 -3.491 RESID 97 (N): H 8.302 8.302 8.548 -0.246 RESID 98 (G): N 113.000 113.000 106.287 6.713 RESID 98 (G): C 169.800 169.800 172.449 -2.649 RESID 98 (G): CA 42.510 42.510 44.298 -1.788 RESID 98 (G): H 10.620 10.620 7.967 2.653 RESID 99 (Y): N 115.900 115.900 117.972 -2.072 RESID 99 (Y): HA 5.036 5.036 4.749 0.287 RESID 99 (Y): C 171.900 171.900 175.908 -4.008 RESID 99 (Y): CA 53.390 53.390 56.483 -3.093 RESID 99 (Y): CB 40.530 40.530 41.068 -0.538 RESID 99 (Y): H 7.597 7.597 7.898 -0.301 RESID 100 (I): N 127.400 127.400 124.711 2.689 RESID 100 (I): HA 4.779 4.779 4.312 0.467 RESID 100 (I): C 172.900 172.900 176.230 -3.330 RESID 100 (I): CA 57.660 57.660 61.392 -3.732 RESID 100 (I): CB 35.950 35.950 38.763 -2.813 RESID 100 (I): H 10.120 10.120 8.396 1.724 RESID 101 (S): N 123.800 123.800 123.539 0.261 RESID 101 (S): C 172.600 172.600 175.569 -2.969 RESID 101 (S): CA 53.180 53.180 56.818 -3.638 RESID 101 (S): CB 63.970 63.970 64.349 -0.379 RESID 101 (S): H 8.944 8.944 8.472 0.472 RESID 102 (A): N 122.900 122.900 123.954 -1.054 RESID 102 (A): HA 3.914 3.914 4.030 -0.116 RESID 102 (A): C 176.700 176.700 178.823 -2.123 RESID 102 (A): CA 53.300 53.300 55.394 -2.094 RESID 102 (A): CB 15.450 15.450 18.267 -2.817 RESID 102 (A): H 9.178 9.178 8.954 0.224 RESID 103 (A): N 118.400 118.400 120.485 -2.085 RESID 103 (A): C 178.700 178.700 179.649 -0.949 RESID 103 (A): CA 52.550 52.550 55.009 -2.459 RESID 103 (A): CB 15.880 15.880 18.271 -2.391 RESID 103 (A): H 8.205 8.205 8.386 -0.181 RESID 104 (E): N 119.700 119.700 118.211 1.489 RESID 104 (E): C 176.600 176.600 178.865 -2.265 RESID 104 (E): CA 56.640 56.640 58.608 -1.968 RESID 104 (E): CB 26.640 26.640 29.637 -2.997 RESID 104 (E): H 7.835 7.835 7.755 0.080 RESID 105 (L): N 121.000 121.000 121.485 -0.485 RESID 105 (L): HA 4.099 4.099 4.086 0.013 RESID 105 (L): C 175.800 175.800 178.089 -2.289 RESID 105 (L): CA 55.660 55.660 57.785 -2.125 RESID 105 (L): CB 34.560 34.560 41.967 -7.407 RESID 105 (L): H 8.571 8.571 7.980 0.591 RESID 106 (R): N 117.500 117.500 118.681 -1.181 RESID 106 (R): C 176.000 176.000 177.742 -1.742 RESID 106 (R): CA 57.230 57.230 60.365 -3.135 RESID 106 (R): H 8.522 8.522 8.065 0.457 RESID 107 (H): N 119.000 119.000 117.202 1.798 RESID 107 (H): HA 4.286 4.286 4.338 -0.052 RESID 107 (H): C 174.900 174.900 177.486 -2.586 RESID 107 (H): CA 57.090 57.090 59.956 -2.866 RESID 107 (H): H 7.889 7.889 7.902 -0.013 RESID 108 (V): N 118.900 118.900 119.659 -0.759 RESID 108 (V): HA 3.485 3.485 3.672 -0.187 RESID 108 (V): C 175.400 175.400 178.115 -2.715 RESID 108 (V): CA 63.520 63.520 66.118 -2.598 RESID 108 (V): CB 29.200 29.200 31.544 -2.344 RESID 108 (V): H 7.958 7.958 7.404 0.554 RESID 109 (M): N 116.400 116.400 117.981 -1.581 RESID 109 (M): HA 4.331 4.331 4.183 0.148 RESID 109 (M): C 176.000 176.000 178.810 -2.810 RESID 109 (M): CA 54.910 54.910 57.738 -2.828 RESID 109 (M): CB 28.750 28.750 31.257 -2.507 RESID 109 (M): H 8.247 8.247 8.350 -0.103 RESID 110 (T): N 114.900 114.900 115.593 -0.693 RESID 110 (T): HA 4.152 4.152 3.881 0.271 RESID 110 (T): C 175.000 175.000 175.897 -0.897 RESID 110 (T): CA 63.270 63.270 65.992 -2.722 RESID 110 (T): CB 66.230 66.230 68.516 -2.286 RESID 110 (T): H 8.125 8.125 8.252 -0.127 RESID 111 (N): N 122.200 122.200 118.485 3.715 RESID 111 (N): HA 4.437 4.437 4.417 0.020 RESID 111 (N): C 173.700 173.700 177.394 -3.694 RESID 111 (N): CA 53.070 53.070 55.518 -2.448 RESID 111 (N): CB 35.820 35.820 38.412 -2.592 RESID 111 (N): H 7.867 7.867 7.466 0.401 RESID 112 (L): N 119.100 119.100 118.873 0.227 RESID 112 (L): HA 4.333 4.333 4.090 0.243 RESID 112 (L): C 174.700 174.700 176.749 -2.049 RESID 112 (L): CA 52.760 52.760 56.299 -3.539 RESID 112 (L): CB 39.450 39.450 42.555 -3.105 RESID 112 (L): H 7.850 7.850 7.257 0.593 RESID 113 (G): N 106.800 106.800 103.674 3.126 RESID 113 (G): C 171.700 171.700 172.365 -0.665 RESID 113 (G): CA 42.790 42.790 45.055 -2.265 RESID 113 (G): H 7.830 7.830 7.463 0.367 RESID 114 (E): N 120.600 120.600 119.568 1.032 RESID 114 (E): HA 4.400 4.400 4.629 -0.229 RESID 114 (E): C 172.800 172.800 177.214 -4.414 RESID 114 (E): CA 52.670 52.670 56.164 -3.494 RESID 114 (E): CB 27.960 27.960 30.668 -2.708 RESID 114 (E): H 7.914 7.914 8.686 -0.772 RESID 115 (K): N 124.000 124.000 120.240 3.760 RESID 115 (K): HA 4.357 4.357 4.120 0.237 RESID 115 (K): C 173.000 173.000 176.587 -3.587 RESID 115 (K): CA 53.020 53.020 58.251 -5.231 RESID 115 (K): CB 29.410 29.410 32.603 -3.193 RESID 115 (K): H 8.505 8.505 8.373 0.132 RESID 116 (L): N 125.000 125.000 117.843 7.157 RESID 116 (L): HA 4.759 4.759 4.401 0.358 RESID 116 (L): C 175.300 175.300 176.958 -1.658 RESID 116 (L): CA 51.420 51.420 53.856 -2.436 RESID 116 (L): CB 42.110 42.110 43.308 -1.198 RESID 116 (L): H 8.076 8.076 7.673 0.403 RESID 117 (T): N 114.500 114.500 111.827 2.673 RESID 117 (T): HA 4.453 4.453 4.229 0.224 RESID 117 (T): C 172.800 172.800 174.330 -1.530 RESID 117 (T): CA 57.970 57.970 62.071 -4.101 RESID 117 (T): CB 68.610 68.610 69.838 -1.228 RESID 117 (T): H 9.116 9.116 8.302 0.814 RESID 118 (D): N 121.000 121.000 119.263 1.737 RESID 118 (D): HA 4.196 4.196 4.634 -0.438 RESID 118 (D): C 175.900 175.900 177.680 -1.780 RESID 118 (D): CA 55.360 55.360 56.243 -0.883 RESID 118 (D): CB 37.110 37.110 40.942 -3.832 RESID 118 (D): H 8.847 8.847 8.658 0.189 RESID 119 (E): N 119.100 119.100 119.371 -0.271 RESID 119 (E): HA 4.070 4.070 4.357 -0.287 RESID 119 (E): C 176.500 176.500 177.487 -0.987 RESID 119 (E): CA 57.280 57.280 58.793 -1.513 RESID 119 (E): CB 26.430 26.430 29.579 -3.149 RESID 119 (E): H 8.626 8.626 8.386 0.240 RESID 120 (E): N 120.500 120.500 118.628 1.872 RESID 120 (E): HA 3.990 3.990 4.041 -0.051 RESID 120 (E): C 177.400 177.400 178.687 -1.287 RESID 120 (E): CA 56.590 56.590 59.341 -2.751 RESID 120 (E): CB 27.790 27.790 28.116 -0.326 RESID 120 (E): H 7.724 7.724 8.831 -1.107 RESID 121 (V): N 121.100 121.100 115.377 5.723 RESID 121 (V): HA 3.587 3.587 3.812 -0.225 RESID 121 (V): C 174.600 174.600 177.663 -3.063 RESID 121 (V): CA 64.310 64.310 65.437 -1.127 RESID 121 (V): CB 28.380 28.380 31.180 -2.800 RESID 121 (V): H 8.062 8.062 7.885 0.177 RESID 122 (D): N 119.600 119.600 121.501 -1.901 RESID 122 (D): HA 4.309 4.309 4.317 -0.008 RESID 122 (D): C 176.500 176.500 178.858 -2.358 RESID 122 (D): CA 55.000 55.000 57.302 -2.302 RESID 122 (D): CB 37.900 37.900 40.157 -2.257 RESID 122 (D): H 8.007 8.007 7.723 0.284 RESID 123 (E): N 119.300 119.300 118.844 0.456 RESID 123 (E): HA 3.998 3.998 4.083 -0.085 RESID 123 (E): C 175.400 175.400 178.796 -3.396 RESID 123 (E): CA 56.660 56.660 58.423 -1.763 RESID 123 (E): CB 26.790 26.790 29.546 -2.756 RESID 123 (E): H 7.967 7.967 8.127 -0.160 RESID 124 (M): N 119.600 119.600 120.980 -1.380 RESID 124 (M): HA 4.033 4.033 4.503 -0.470 RESID 124 (M): C 176.500 176.500 178.647 -2.147 RESID 124 (M): CA 56.970 56.970 58.486 -1.516 RESID 124 (M): CB 30.470 30.470 32.297 -1.827 RESID 124 (M): H 7.789 7.789 8.146 -0.357 RESID 125 (I): N 118.500 118.500 116.101 2.399 RESID 125 (I): HA 3.499 3.499 3.729 -0.230 RESID 125 (I): C 174.600 174.600 177.474 -2.874 RESID 125 (I): CA 61.190 61.190 63.806 -2.616 RESID 125 (I): CB 33.510 33.510 37.569 -4.059 RESID 125 (I): H 7.940 7.940 7.872 0.068 RESID 126 (R): N 118.300 118.300 119.179 -0.879 RESID 126 (R): HA 4.008 4.008 4.135 -0.127 RESID 126 (R): C 176.800 176.800 178.406 -1.606 RESID 126 (R): CA 57.100 57.100 58.851 -1.751 RESID 126 (R): CB 27.570 27.570 30.558 -2.988 RESID 126 (R): H 8.168 8.168 7.984 0.184 RESID 127 (E): N 116.300 116.300 119.710 -3.410 RESID 127 (E): HA 3.983 3.983 4.080 -0.097 RESID 127 (E): C 174.700 174.700 177.760 -3.060 RESID 127 (E): CA 55.880 55.880 58.778 -2.898 RESID 127 (E): CB 26.940 26.940 29.489 -2.549 RESID 127 (E): H 7.918 7.918 8.403 -0.485 RESID 128 (A): N 119.100 119.100 120.183 -1.083 RESID 128 (A): HA 4.418 4.418 4.005 0.413 RESID 128 (A): CA 49.510 49.510 54.075 -4.565 RESID 128 (A): CB 18.740 18.740 18.771 -0.031 RESID 128 (A): H 7.354 7.354 7.505 -0.151 RESID 129 (D): N 117.400 117.400 118.232 -0.832 RESID 129 (D): HA 4.502 4.502 4.650 -0.148 RESID 129 (D): C 173.400 173.400 176.606 -3.206 RESID 129 (D): CA 51.410 51.410 53.275 -1.865 RESID 129 (D): CB 37.700 37.700 42.514 -4.814 RESID 129 (D): H 7.871 7.871 7.533 0.338 RESID 130 (I): N 128.000 128.000 118.653 9.347 RESID 130 (I): HA 3.917 3.917 4.181 -0.264 RESID 130 (I): C 175.300 175.300 176.087 -0.787 RESID 130 (I): CA 60.710 60.710 61.185 -0.475 RESID 130 (I): CB 35.810 35.810 37.676 -1.867 RESID 130 (I): H 8.384 8.384 8.316 0.068 RESID 131 (D): N 116.800 116.800 122.901 -6.101 RESID 131 (D): HA 4.550 4.550 4.522 0.028 RESID 131 (D): C 175.600 175.600 177.692 -2.092 RESID 131 (D): CA 51.220 51.220 56.188 -4.968 RESID 131 (D): CB 37.230 37.230 41.097 -3.867 RESID 131 (D): H 8.281 8.281 9.130 -0.849 RESID 132 (G): N 108.500 108.500 106.592 1.908 RESID 132 (G): C 172.600 172.600 175.047 -2.447 RESID 132 (G): CA 44.850 44.850 46.180 -1.330 RESID 132 (G): H 7.575 7.575 8.655 -1.080 RESID 133 (D): N 120.800 120.800 119.194 1.606 RESID 133 (D): HA 4.464 4.464 4.550 -0.086 RESID 133 (D): C 174.900 174.900 177.114 -2.214 RESID 133 (D): CA 50.990 50.990 53.565 -2.575 RESID 133 (D): CB 37.590 37.590 40.671 -3.081 RESID 133 (D): H 8.326 8.326 8.089 0.237 RESID 134 (G): N 112.900 112.900 109.657 3.243 RESID 134 (G): C 170.200 170.200 173.190 -2.990 RESID 134 (G): CA 43.050 43.050 45.544 -2.494 RESID 134 (G): H 10.310 10.310 8.166 2.144 RESID 135 (Q): N 115.400 115.400 121.344 -5.944 RESID 135 (Q): HA 4.860 4.860 4.799 0.061 RESID 135 (Q): C 172.100 172.100 173.569 -1.469 RESID 135 (Q): CA 50.530 50.530 54.052 -3.522 RESID 135 (Q): CB 30.020 30.020 32.957 -2.937 RESID 135 (Q): H 7.937 7.937 8.065 -0.128 RESID 136 (V): N 125.500 125.500 121.642 3.858 RESID 136 (V): HA 5.190 5.190 4.618 0.572 RESID 136 (V): C 173.200 173.200 174.582 -1.382 RESID 136 (V): CA 59.100 59.100 60.841 -1.741 RESID 136 (V): CB 30.920 30.920 34.730 -3.810 RESID 136 (V): H 9.112 9.112 8.529 0.583 RESID 137 (N): N 129.000 129.000 121.991 7.009 RESID 137 (N): HA 5.232 5.232 5.247 -0.015 RESID 137 (N): C 172.200 172.200 174.893 -2.693 RESID 137 (N): CA 48.460 48.460 52.124 -3.664 RESID 137 (N): CB 35.690 35.690 41.773 -6.083 RESID 137 (N): H 9.509 9.509 7.838 1.671 RESID 138 (Y): N 118.400 118.400 122.679 -4.279 RESID 138 (Y): HA 3.424 3.424 4.383 -0.959 RESID 138 (Y): C 173.500 173.500 177.207 -3.707 RESID 138 (Y): CA 60.030 60.030 62.995 -2.965 RESID 138 (Y): H 8.420 8.420 9.268 -0.848 RESID 139 (E): N 118.400 118.400 117.210 1.190 RESID 139 (E): HA 3.641 3.641 3.799 -0.158 RESID 139 (E): C 177.900 177.900 178.889 -0.989 RESID 139 (E): CA 57.740 57.740 60.614 -2.874 RESID 139 (E): CB 26.390 26.390 28.669 -2.279 RESID 139 (E): H 8.066 8.066 8.993 -0.927 RESID 140 (E): N 119.900 119.900 119.231 0.669 RESID 140 (E): C 176.700 176.700 178.703 -2.003 RESID 140 (E): CA 55.900 55.900 58.851 -2.951 RESID 140 (E): CB 27.200 27.200 29.241 -2.041 RESID 140 (E): H 8.728 8.728 7.717 1.011 RESID 141 (F): N 124.600 124.600 119.640 4.960 RESID 141 (F): HA 3.984 3.984 4.095 -0.111 RESID 141 (F): C 174.200 174.200 177.632 -3.432 RESID 141 (F): CA 58.960 58.960 61.840 -2.880 RESID 141 (F): CB 37.270 37.270 38.380 -1.110 RESID 141 (F): H 8.920 8.920 7.547 1.373 RESID 142 (V): N 119.300 119.300 117.756 1.544 RESID 142 (V): HA 3.121 3.121 3.494 -0.373 RESID 142 (V): C 176.900 176.900 177.034 -0.134 RESID 142 (V): CA 64.430 64.430 66.284 -1.854 RESID 142 (V): H 8.536 8.536 7.576 0.960 RESID 143 (Q): N 118.200 118.200 115.901 2.299 RESID 143 (Q): HA 3.851 3.851 4.109 -0.258 RESID 143 (Q): C 175.300 175.300 177.577 -2.277 RESID 143 (Q): CA 56.260 56.260 56.920 -0.660 RESID 143 (Q): H 7.404 7.404 7.278 0.126 RESID 144 (M): N 119.400 119.400 118.313 1.087 RESID 144 (M): HA 4.107 4.107 4.209 -0.102 RESID 144 (M): C 175.400 175.400 176.753 -1.353 RESID 144 (M): CA 55.500 55.500 58.147 -2.647 RESID 144 (M): CB 30.460 30.460 33.475 -3.015 RESID 144 (M): H 7.878 7.878 7.735 0.143 RESID 145 (M): N 115.000 115.000 119.017 -4.017 RESID 145 (M): HA 4.281 4.281 4.582 -0.301 RESID 145 (M): C 174.900 174.900 174.742 0.158 RESID 145 (M): CA 52.740 52.740 55.672 -2.933 RESID 145 (M): H 7.852 7.852 7.583 0.269 RESID 146 (T): N 111.100 111.100 116.973 -5.873 RESID 146 (T): HA 4.306 4.306 4.459 -0.153 RESID 146 (T): C 171.600 171.600 173.956 -2.356 RESID 146 (T): CA 59.830 59.830 62.346 -2.517 RESID 146 (T): CB 67.510 67.510 68.843 -1.333 RESID 146 (T): H 7.571 7.571 8.200 -0.629 RESID 147 (A): N 126.300 126.300 127.949 -1.649 RESID 147 (A): HA 4.300 4.300 4.005 0.295 RESID 147 (A): C 174.000 174.000 177.172 -3.172 RESID 147 (A): CA 50.190 50.190 54.464 -4.274 RESID 147 (A): CB 16.480 16.480 19.181 -2.701 RESID 147 (A): H 7.723 7.723 8.217 -0.494 N HA C CA CB H RESID 3 (Q): ----- 0.216 -3.033 -3.813 -2.296 -0.311 RESID 4 (L): 2.264 -0.218 -0.716 -2.088 -2.943 0.121 RESID 5 (T): -2.279 0.094 -2.187 -1.919 -3.558 0.487 RESID 6 (E): -1.946 -0.041 -1.486 -2.152 -3.132 -0.036 RESID 7 (E): 0.729 0.037 -2.592 -2.117 -2.889 0.043 RESID 8 (Q): 1.624 -0.271 -3.199 -2.707 -2.100 0.203 RESID 9 (I): -0.309 -0.099 -2.831 -1.262 -2.793 0.966 RESID 10 (A): -1.036 ----- -0.917 -2.663 -2.628 -0.402 RESID 11 (E): 0.470 0.272 -1.119 -2.597 -2.741 -0.112 RESID 12 (F): 2.069 0.765 -1.952 -4.686 -3.514 0.663 RESID 13 (K): 3.957 -0.072 -2.419 -2.158 -3.075 1.658 RESID 14 (E): 1.880 -0.038 -2.318 -2.104 -2.912 -0.563 RESID 15 (A): 0.675 0.289 -2.753 -2.223 -2.567 -0.437 RESID 16 (F): 1.099 -1.244 -2.527 -2.033 -2.231 1.252 RESID 17 (S): -1.557 -0.215 -3.383 -1.819 -3.092 0.033 RESID 18 (L): -3.179 0.064 -2.633 -3.316 -2.526 0.207 RESID 19 (F): -0.300 ----- -4.009 -5.030 -0.151 -0.207 RESID 20 (D): -0.885 0.004 -3.656 -4.958 -4.636 0.000 RESID 21 (K): 5.212 0.057 -2.139 -3.127 -2.188 -0.128 RESID 22 (D): -3.005 0.203 -2.095 -5.527 -4.020 0.328 RESID 23 (G): 0.306 ----- -1.407 0.105 ----- 0.004 RESID 24 (D): 0.434 0.089 -1.509 -5.333 -5.915 -0.347 RESID 25 (G): 5.745 ----- -2.591 -1.708 ----- 2.613 RESID 26 (T): -8.244 0.848 -2.486 -4.943 -2.638 -0.465 RESID 27 (I): 0.670 0.289 -1.462 -2.260 -2.372 1.549 RESID 28 (T): -0.676 -0.197 -2.168 -2.490 -2.425 0.151 RESID 29 (T): -0.248 0.156 -2.134 -2.609 -3.487 0.398 RESID 30 (K): -0.689 0.143 -1.823 -2.834 -2.255 -0.079 RESID 31 (E): 2.451 0.058 -2.560 -2.337 -2.604 0.209 RESID 32 (L): -0.531 -0.225 -2.488 -1.842 -1.917 1.123 RESID 33 (G): 1.069 ----- -3.665 -1.774 ----- -0.147 RESID 34 (T): -1.358 -0.036 -1.819 -2.366 -2.568 0.409 RESID 35 (V): 0.724 -0.165 -0.489 -2.131 -2.773 -0.143 RESID 36 (M): 0.932 0.057 -1.532 -1.323 ----- 1.035 RESID 37 (R): 0.574 0.742 -0.615 -2.929 ----- 0.354 RESID 38 (S): 2.968 0.156 -3.781 -2.131 -2.640 -0.232 RESID 39 (L): 0.840 0.056 -1.872 -2.051 ----- 0.043 RESID 40 (G): -1.681 ----- -2.413 -2.711 ----- 0.073 RESID 41 (Q): -2.498 0.693 -2.600 -4.658 -0.035 -0.657 RESID 42 (N): -3.946 -0.095 ----- -1.391 ----- 0.041 RESID 43 (P): ----- 0.663 -3.409 -6.038 -2.189 ----- RESID 44 (T): -0.092 0.746 -4.170 -8.779 0.132 0.723 RESID 45 (E): 0.760 -0.351 -2.028 -0.586 -3.221 0.259 RESID 46 (A): -3.102 0.015 -1.929 -2.867 -2.366 -0.013 RESID 47 (E): 1.179 -0.183 -1.902 -2.154 -2.696 -0.159 RESID 48 (L): 0.032 -0.009 -2.678 -1.609 -1.874 0.714 RESID 49 (Q): -1.528 -0.048 -2.229 -3.085 -2.389 -0.238 RESID 50 (D): 1.359 -0.123 -2.075 -1.473 -3.134 0.455 RESID 51 (M): -1.621 -0.065 -1.836 -2.355 -2.070 0.536 RESID 52 (I): -0.778 -0.040 -2.610 -3.356 1.632 -0.969 RESID 53 (N): -0.075 0.015 -2.677 -3.527 -2.654 0.699 RESID 54 (E): -3.659 0.051 -2.842 -3.056 -1.992 -0.195 RESID 55 (V): -8.649 0.541 -4.744 -7.120 ----- -0.326 RESID 56 (D): 6.285 0.090 ----- -4.478 -3.115 -0.990 RESID 57 (A): 11.209 -0.029 -2.116 -1.517 -1.196 0.758 RESID 58 (D): -4.453 0.208 -1.840 -5.638 -3.624 0.550 RESID 59 (G): 1.553 ----- -0.822 -0.574 ----- -0.288 RESID 60 (N): 3.725 -0.238 0.038 -1.502 -1.420 0.313 RESID 61 (G): 6.526 ----- -2.628 -3.032 ----- 1.863 RESID 62 (T): 1.242 -0.219 -2.710 -2.704 -3.104 0.301 RESID 63 (I): 0.771 0.866 -1.281 -3.045 -5.212 -0.059 RESID 64 (D): 1.922 0.560 -3.304 -4.572 -2.042 0.107 RESID 65 (F): -1.828 ----- ----- -2.621 ----- -0.060 RESID 66 (P): ----- ----- -1.615 -2.367 -3.315 ----- RESID 67 (E): 0.264 ----- -2.668 -2.714 -2.571 -0.720 RESID 68 (F): 0.818 ----- -2.381 -3.221 -1.487 0.509 RESID 69 (L): 0.554 -0.543 -2.521 -2.878 -3.424 -0.094 RESID 70 (T): 0.149 0.402 -2.873 -3.006 -2.892 -0.050 RESID 71 (M): 0.091 -0.197 -2.119 -2.945 -1.923 -0.678 RESID 72 (M): -0.426 0.030 -2.568 -4.298 -2.485 0.075 RESID 73 (A): -0.520 0.150 -2.159 -3.084 -2.626 0.111 RESID 74 (R): -0.318 ----- -3.451 -3.307 -2.643 -0.288 RESID 75 (K): 1.157 0.080 -2.269 -3.148 ----- -0.406 RESID 76 (M): 1.202 -0.421 -1.386 0.720 ----- -0.135 RESID 77 (K): 0.214 -0.185 -2.283 -0.719 -4.840 -0.299 RESID 78 (D): -1.614 0.220 -3.330 -2.856 -2.864 -0.409 RESID 79 (T): 4.493 0.094 -4.068 -5.509 -1.695 -0.242 RESID 80 (D): 0.862 0.219 -4.394 -4.460 -0.855 -0.329 RESID 81 (S): -0.032 0.426 -3.056 -5.329 -1.804 0.670 RESID 82 (E): 1.628 0.320 -2.594 -3.160 -2.768 0.696 RESID 83 (E): 2.650 -0.198 -3.779 -1.463 ----- 0.372 RESID 84 (E): -2.231 0.032 -2.229 -2.242 -2.676 0.297 RESID 85 (I): 3.199 0.304 -2.164 -2.237 -3.120 -0.778 RESID 86 (R): 1.824 ----- -2.241 -2.621 -2.926 0.124 RESID 87 (E): -1.064 -0.085 -1.546 -2.403 -2.651 0.081 RESID 88 (A): 1.642 -0.082 -2.590 -1.418 -2.708 0.660 RESID 89 (F): -1.899 -1.114 -3.093 -1.868 -2.711 0.559 RESID 90 (R): -2.950 0.017 -2.535 -3.018 -2.381 -0.474 RESID 91 (V): -0.247 -0.201 -3.105 -2.969 ----- 0.073 RESID 92 (F): -1.951 ----- -1.695 -2.925 -2.177 -0.714 RESID 93 (D): -0.206 -0.219 -0.795 -3.062 ----- -0.130 RESID 94 (K): 1.291 -0.212 -1.915 -2.276 -2.442 -0.800 RESID 95 (D): -2.494 0.134 -3.075 -5.358 -3.758 0.244 RESID 96 (G): 0.159 ----- -3.220 -2.240 ----- -0.885 RESID 97 (N): -3.547 0.080 -2.385 -4.280 -3.491 -0.246 RESID 98 (G): 6.713 ----- -2.649 -1.788 ----- 2.653 RESID 99 (Y): -2.072 0.287 -4.008 -3.093 -0.538 -0.301 RESID 100 (I): 2.689 0.467 -3.330 -3.732 -2.813 1.724 RESID 101 (S): 0.261 ----- -2.969 -3.638 -0.379 0.472 RESID 102 (A): -1.054 -0.116 -2.123 -2.094 -2.817 0.224 RESID 103 (A): -2.085 ----- -0.949 -2.459 -2.391 -0.181 RESID 104 (E): 1.489 ----- -2.265 -1.968 -2.997 0.080 RESID 105 (L): -0.485 0.013 -2.289 -2.125 -7.407 0.591 RESID 106 (R): -1.181 ----- -1.742 -3.135 ----- 0.457 RESID 107 (H): 1.798 -0.052 -2.586 -2.866 ----- -0.013 RESID 108 (V): -0.759 -0.187 -2.715 -2.598 -2.344 0.554 RESID 109 (M): -1.581 0.148 -2.810 -2.828 -2.507 -0.103 RESID 110 (T): -0.693 0.271 -0.897 -2.722 -2.286 -0.127 RESID 111 (N): 3.715 0.020 -3.694 -2.448 -2.592 0.401 RESID 112 (L): 0.227 0.243 -2.049 -3.539 -3.105 0.593 RESID 113 (G): 3.126 ----- -0.665 -2.265 ----- 0.367 RESID 114 (E): 1.032 -0.229 -4.414 -3.494 -2.708 -0.772 RESID 115 (K): 3.760 0.237 -3.587 -5.231 -3.193 0.132 RESID 116 (L): 7.157 0.358 -1.658 -2.436 -1.198 0.403 RESID 117 (T): 2.673 0.224 -1.530 -4.101 -1.228 0.814 RESID 118 (D): 1.737 -0.438 -1.780 -0.883 -3.832 0.189 RESID 119 (E): -0.271 -0.287 -0.987 -1.513 -3.149 0.240 RESID 120 (E): 1.872 -0.051 -1.287 -2.751 -0.326 -1.107 RESID 121 (V): 5.723 -0.225 -3.063 -1.127 -2.800 0.177 RESID 122 (D): -1.901 -0.008 -2.358 -2.302 -2.257 0.284 RESID 123 (E): 0.456 -0.085 -3.396 -1.763 -2.756 -0.160 RESID 124 (M): -1.380 -0.470 -2.147 -1.516 -1.827 -0.357 RESID 125 (I): 2.399 -0.230 -2.874 -2.616 -4.059 0.068 RESID 126 (R): -0.879 -0.127 -1.606 -1.751 -2.988 0.184 RESID 127 (E): -3.410 -0.097 -3.060 -2.898 -2.549 -0.485 RESID 128 (A): -1.083 0.413 ----- -4.565 -0.031 -0.151 RESID 129 (D): -0.832 -0.148 -3.206 -1.865 -4.814 0.338 RESID 130 (I): 9.347 -0.264 -0.787 -0.475 -1.867 0.068 RESID 131 (D): -6.101 0.028 -2.092 -4.968 -3.867 -0.849 RESID 132 (G): 1.908 ----- -2.447 -1.330 ----- -1.080 RESID 133 (D): 1.606 -0.086 -2.214 -2.575 -3.081 0.237 RESID 134 (G): 3.243 ----- -2.990 -2.494 ----- 2.144 RESID 135 (Q): -5.944 0.061 -1.469 -3.522 -2.937 -0.128 RESID 136 (V): 3.858 0.572 -1.382 -1.741 -3.810 0.583 RESID 137 (N): 7.009 -0.015 -2.693 -3.664 -6.083 1.671 RESID 138 (Y): -4.279 -0.959 -3.707 -2.965 ----- -0.848 RESID 139 (E): 1.190 -0.158 -0.989 -2.874 -2.279 -0.927 RESID 140 (E): 0.669 ----- -2.003 -2.951 -2.041 1.011 RESID 141 (F): 4.960 -0.111 -3.432 -2.880 -1.110 1.373 RESID 142 (V): 1.544 -0.373 -0.134 -1.854 ----- 0.960 RESID 143 (Q): 2.299 -0.258 -2.277 -0.660 ----- 0.126 RESID 144 (M): 1.087 -0.102 -1.353 -2.647 -3.015 0.143 RESID 145 (M): -4.017 -0.301 0.158 -2.933 ----- 0.269 RESID 146 (T): -5.873 -0.153 -2.356 -2.517 -1.333 -0.629 RESID 147 (A): -1.649 0.295 -3.172 -4.274 -2.701 -0.494 DATA CS_STAT_INFO N RMS: 3.005 ppm Count: 143 Average Difference: -0.354 +/- 2.995 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 142 Average Difference: -0.030 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 2.520 ppm Count: 142 Average Difference: 2.343 +/- 0.933 ppm DATA CS_STAT_INFO CA RMS: 3.111 ppm Count: 146 Average Difference: 2.806 +/- 1.349 ppm DATA CS_STAT_INFO CB RMS: 2.873 ppm Count: 118 Average Difference: 2.612 +/- 1.202 ppm DATA CS_STAT_INFO HN RMS: 0.681 ppm Count: 144 Average Difference: -0.148 +/- 0.667 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (D): N 118.400 118.400 122.506 -4.106 RESID 2 (D): HA 4.614 4.614 4.870 -0.256 RESID 2 (D): C 173.000 173.000 175.402 -2.402 RESID 2 (D): CA 52.020 52.020 54.211 -2.191 RESID 2 (D): CB 38.820 38.820 40.948 -2.128 RESID 2 (D): H 8.311 8.311 8.408 -0.097 RESID 3 (Q): HA 4.354 4.354 4.517 -0.163 RESID 3 (Q): C 173.000 173.000 174.531 -1.531 RESID 3 (Q): CA 52.910 52.910 54.645 -1.735 RESID 3 (Q): CB 27.150 27.150 31.393 -4.243 RESID 3 (Q): H 8.321 8.321 8.437 -0.116 RESID 4 (L): N 123.200 123.200 122.648 0.552 RESID 4 (L): HA 4.650 4.650 4.608 0.042 RESID 4 (L): C 175.100 175.100 176.460 -1.360 RESID 4 (L): CA 51.790 51.790 54.723 -2.933 RESID 4 (L): CB 40.860 40.860 42.667 -1.807 RESID 4 (L): H 8.268 8.268 8.612 -0.344 RESID 5 (T): N 113.000 113.000 117.946 -4.946 RESID 5 (T): HA 4.754 4.754 4.588 0.166 RESID 5 (T): C 172.800 172.800 174.424 -1.624 RESID 5 (T): CA 57.880 57.880 60.444 -2.564 RESID 5 (T): CB 68.480 68.480 71.326 -2.846 RESID 5 (T): H 8.682 8.682 7.930 0.752 RESID 6 (E): N 120.500 120.500 121.298 -0.798 RESID 6 (E): HA 3.963 3.963 4.104 -0.141 RESID 6 (E): C 176.800 176.800 178.412 -1.612 RESID 6 (E): CA 57.430 57.430 58.731 -1.301 RESID 6 (E): CB 26.520 26.520 29.749 -3.229 RESID 6 (E): H 8.990 8.990 8.854 0.136 RESID 7 (E): N 119.600 119.600 118.631 0.969 RESID 7 (E): HA 4.069 4.069 4.043 0.026 RESID 7 (E): C 176.500 176.500 178.881 -2.381 RESID 7 (E): CA 57.380 57.380 59.249 -1.869 RESID 7 (E): CB 26.430 26.430 29.350 -2.920 RESID 7 (E): H 8.668 8.668 8.656 0.012 RESID 8 (Q): N 120.100 120.100 118.435 1.665 RESID 8 (Q): HA 3.869 3.869 4.075 -0.206 RESID 8 (Q): C 175.700 175.700 178.820 -3.120 RESID 8 (Q): CA 55.950 55.950 58.534 -2.584 RESID 8 (Q): CB 26.810 26.810 28.861 -2.051 RESID 8 (Q): H 7.721 7.721 7.635 0.086 RESID 9 (I): N 119.600 119.600 118.910 0.690 RESID 9 (I): HA 3.712 3.712 4.006 -0.294 RESID 9 (I): C 175.100 175.100 177.797 -2.697 RESID 9 (I): CA 63.530 63.530 64.233 -0.703 RESID 9 (I): CB 35.080 35.080 37.811 -2.731 RESID 9 (I): H 8.373 8.373 7.386 0.987 RESID 10 (A): N 121.300 121.300 122.796 -1.496 RESID 10 (A): C 178.400 178.400 179.183 -0.783 RESID 10 (A): CA 52.790 52.790 55.103 -2.313 RESID 10 (A): CB 15.360 15.360 17.898 -2.538 RESID 10 (A): H 7.984 7.984 7.954 0.030 RESID 11 (E): N 119.500 119.500 119.264 0.236 RESID 11 (E): HA 4.147 4.147 3.862 0.285 RESID 11 (E): C 177.900 177.900 179.080 -1.180 RESID 11 (E): CA 56.670 56.670 59.218 -2.548 RESID 11 (E): CB 26.500 26.500 29.150 -2.650 RESID 11 (E): H 7.779 7.779 7.817 -0.038 RESID 12 (F): N 120.200 120.200 118.089 2.111 RESID 12 (F): HA 5.020 5.020 4.325 0.695 RESID 12 (F): C 176.100 176.100 177.848 -1.748 RESID 12 (F): CA 56.610 56.610 61.365 -4.755 RESID 12 (F): CB 35.280 35.280 38.819 -3.539 RESID 12 (F): H 8.562 8.562 7.667 0.895 RESID 13 (K): N 123.500 123.500 120.217 3.283 RESID 13 (K): HA 3.989 3.989 4.052 -0.063 RESID 13 (K): C 176.700 176.700 179.122 -2.422 RESID 13 (K): CA 57.520 57.520 59.939 -2.419 RESID 13 (K): CB 29.310 29.310 32.358 -3.048 RESID 13 (K): H 9.161 9.161 7.589 1.572 RESID 14 (E): N 120.400 120.400 118.285 2.115 RESID 14 (E): HA 4.125 4.125 4.149 -0.024 RESID 14 (E): C 176.800 176.800 179.113 -2.313 RESID 14 (E): CA 56.730 56.730 58.925 -2.195 RESID 14 (E): CB 26.600 26.600 29.475 -2.875 RESID 14 (E): H 7.786 7.786 8.580 -0.794 RESID 15 (A): N 122.600 122.600 122.097 0.503 RESID 15 (A): HA 4.283 4.283 3.968 0.315 RESID 15 (A): C 176.400 176.400 179.437 -3.037 RESID 15 (A): CA 52.590 52.590 54.571 -1.981 RESID 15 (A): CB 15.540 15.540 18.130 -2.590 RESID 15 (A): H 7.981 7.981 8.202 -0.221 RESID 16 (F): N 119.400 119.400 119.186 0.214 RESID 16 (F): HA 3.206 3.206 4.491 -1.285 RESID 16 (F): C 174.600 174.600 177.085 -2.485 RESID 16 (F): CA 59.360 59.360 61.534 -2.174 RESID 16 (F): CB 37.040 37.040 39.363 -2.323 RESID 16 (F): H 8.796 8.796 8.466 0.330 RESID 17 (S): N 112.600 112.600 113.678 -1.078 RESID 17 (S): HA 4.028 4.028 4.255 -0.227 RESID 17 (S): C 172.400 172.400 176.084 -3.684 RESID 17 (S): CA 58.820 58.820 60.640 -1.820 RESID 17 (S): CB 60.680 60.680 63.271 -2.591 RESID 17 (S): H 7.898 7.898 8.022 -0.124 RESID 18 (L): N 121.000 121.000 124.172 -3.172 RESID 18 (L): HA 3.995 3.995 3.949 0.046 RESID 18 (L): C 175.300 175.300 177.922 -2.622 RESID 18 (L): CA 54.490 54.490 57.781 -3.291 RESID 18 (L): CB 38.870 38.870 41.464 -2.594 RESID 18 (L): H 7.426 7.426 7.209 0.217 RESID 19 (F): N 115.200 115.200 115.195 0.005 RESID 19 (F): C 174.100 174.100 178.190 -4.090 RESID 19 (F): CA 56.640 56.640 61.357 -4.717 RESID 19 (F): CB 38.250 38.250 38.491 -0.241 RESID 19 (F): H 7.309 7.309 7.546 -0.237 RESID 20 (D): N 117.700 117.700 118.649 -0.949 RESID 20 (D): HA 4.540 4.540 4.683 -0.143 RESID 20 (D): C 174.500 174.500 178.088 -3.588 RESID 20 (D): CA 49.720 49.720 54.478 -4.758 RESID 20 (D): CB 36.200 36.200 40.947 -4.747 RESID 20 (D): H 7.814 7.814 7.841 -0.027 RESID 21 (K): N 124.400 124.400 119.276 5.124 RESID 21 (K): HA 3.954 3.954 3.881 0.073 RESID 21 (K): C 175.500 175.500 177.607 -2.107 RESID 21 (K): CA 55.890 55.890 59.088 -3.198 RESID 21 (K): CB 30.060 30.060 32.248 -2.188 RESID 21 (K): H 7.652 7.652 7.795 -0.143 RESID 22 (D): N 113.900 113.900 116.991 -3.091 RESID 22 (D): HA 4.585 4.585 4.388 0.197 RESID 22 (D): C 175.000 175.000 177.091 -2.091 RESID 22 (D): CA 50.130 50.130 55.732 -5.602 RESID 22 (D): CB 36.910 36.910 40.980 -4.071 RESID 22 (D): H 8.056 8.056 7.805 0.251 RESID 23 (G): N 109.200 109.200 109.219 -0.019 RESID 23 (G): C 172.300 172.300 173.540 -1.240 RESID 23 (G): CA 44.590 44.590 44.681 -0.091 RESID 23 (G): H 7.660 7.660 7.764 -0.104 RESID 24 (D): N 118.600 118.600 118.301 0.299 RESID 24 (D): HA 4.617 4.617 4.508 0.109 RESID 24 (D): C 174.200 174.200 175.684 -1.484 RESID 24 (D): CA 49.970 49.970 55.093 -5.123 RESID 24 (D): CB 35.090 35.090 41.060 -5.970 RESID 24 (D): H 8.052 8.052 8.365 -0.313 RESID 25 (G): N 113.400 113.400 107.748 5.652 RESID 25 (G): C 170.600 170.600 173.284 -2.684 RESID 25 (G): CA 43.160 43.160 44.860 -1.700 RESID 25 (G): H 10.570 10.570 7.933 2.637 RESID 26 (T): N 109.100 109.100 118.381 -9.281 RESID 26 (T): HA 5.271 5.271 4.595 0.676 RESID 26 (T): C 170.200 170.200 172.825 -2.625 RESID 26 (T): CA 57.170 57.170 62.307 -5.137 RESID 26 (T): CB 69.920 69.920 72.652 -2.732 RESID 26 (T): H 7.661 7.661 8.401 -0.740 RESID 27 (I): N 127.100 127.100 126.269 0.831 RESID 27 (I): HA 4.971 4.971 4.637 0.334 RESID 27 (I): C 173.400 173.400 174.813 -1.413 RESID 27 (I): CA 57.820 57.820 60.086 -2.266 RESID 27 (I): CB 36.720 36.720 39.668 -2.948 RESID 27 (I): H 9.766 9.766 8.311 1.455 RESID 28 (T): N 116.500 116.500 115.893 0.607 RESID 28 (T): HA 4.802 4.802 5.017 -0.215 RESID 28 (T): C 173.900 173.900 176.096 -2.196 RESID 28 (T): CA 56.980 56.980 59.639 -2.659 RESID 28 (T): CB 69.730 69.730 72.683 -2.953 RESID 28 (T): H 8.458 8.458 7.652 0.806 RESID 29 (T): N 112.900 112.900 114.311 -1.411 RESID 29 (T): HA 4.169 4.169 3.977 0.192 RESID 29 (T): C 174.500 174.500 176.447 -1.947 RESID 29 (T): CA 63.940 63.940 66.424 -2.484 RESID 29 (T): CB 65.170 65.170 68.590 -3.420 RESID 29 (T): H 9.066 9.066 8.884 0.182 RESID 30 (K): N 120.800 120.800 121.623 -0.823 RESID 30 (K): HA 4.111 4.111 3.942 0.169 RESID 30 (K): C 177.200 177.200 178.521 -1.321 RESID 30 (K): CA 56.530 56.530 59.715 -3.185 RESID 30 (K): CB 29.960 29.960 32.089 -2.129 RESID 30 (K): H 7.664 7.664 8.319 -0.655 RESID 31 (E): N 121.400 121.400 119.325 2.075 RESID 31 (E): HA 4.065 4.065 4.045 0.020 RESID 31 (E): C 176.500 176.500 179.663 -3.163 RESID 31 (E): CA 56.580 56.580 59.055 -2.475 RESID 31 (E): CB 27.160 27.160 29.730 -2.570 RESID 31 (E): H 7.635 7.635 7.499 0.136 RESID 32 (L): N 120.600 120.600 121.783 -1.183 RESID 32 (L): HA 4.082 4.082 4.313 -0.231 RESID 32 (L): C 176.300 176.300 179.026 -2.726 RESID 32 (L): CA 55.410 55.410 57.531 -2.121 RESID 32 (L): CB 39.970 39.970 41.849 -1.879 RESID 32 (L): H 8.699 8.699 7.874 0.825 RESID 33 (G): N 105.600 105.600 104.307 1.293 RESID 33 (G): C 172.500 172.500 176.175 -3.675 RESID 33 (G): CA 45.720 45.720 47.556 -1.835 RESID 33 (G): H 8.616 8.616 8.799 -0.183 RESID 34 (T): N 118.000 118.000 119.457 -1.457 RESID 34 (T): HA 3.913 3.913 4.002 -0.089 RESID 34 (T): C 174.500 174.500 176.412 -1.912 RESID 34 (T): CA 64.250 64.250 66.446 -2.196 RESID 34 (T): CB 66.100 66.100 68.523 -2.423 RESID 34 (T): H 7.867 7.867 7.573 0.294 RESID 35 (V): N 122.100 122.100 122.386 -0.286 RESID 35 (V): HA 3.458 3.458 3.710 -0.252 RESID 35 (V): C 176.500 176.500 177.112 -0.612 RESID 35 (V): CA 63.630 63.630 65.858 -2.228 RESID 35 (V): CB 28.120 28.120 30.989 -2.869 RESID 35 (V): H 7.613 7.613 8.239 -0.626 RESID 36 (M): N 118.400 118.400 118.181 0.219 RESID 36 (M): HA 4.095 4.095 4.050 0.045 RESID 36 (M): C 176.500 176.500 178.322 -1.822 RESID 36 (M): CA 56.420 56.420 57.666 -1.246 RESID 36 (M): H 8.440 8.440 7.510 0.930 RESID 37 (R): N 119.000 119.000 119.226 -0.226 RESID 37 (R): HA 4.801 4.801 4.000 0.801 RESID 37 (R): C 178.500 178.500 179.460 -0.960 RESID 37 (R): CA 56.420 56.420 59.653 -3.233 RESID 37 (R): H 8.474 8.474 8.442 0.032 RESID 38 (S): N 118.800 118.800 116.558 2.242 RESID 38 (S): HA 4.380 4.380 4.202 0.178 RESID 38 (S): C 172.200 172.200 176.311 -4.111 RESID 38 (S): CA 58.930 58.930 61.421 -2.491 RESID 38 (S): CB 60.200 60.200 62.998 -2.799 RESID 38 (S): H 7.899 7.899 7.978 -0.079 RESID 39 (L): N 120.600 120.600 118.578 2.022 RESID 39 (L): HA 4.495 4.495 4.432 0.063 RESID 39 (L): C 174.800 174.800 177.964 -3.164 RESID 39 (L): CA 51.930 51.930 54.278 -2.348 RESID 39 (L): H 7.364 7.364 7.803 -0.439 RESID 40 (G): N 106.800 106.800 108.861 -2.061 RESID 40 (G): C 171.700 171.700 174.254 -2.554 RESID 40 (G): CA 42.970 42.970 46.410 -3.440 RESID 40 (G): H 7.862 7.862 7.932 -0.070 RESID 41 (Q): N 118.400 118.400 122.629 -4.229 RESID 41 (Q): HA 4.480 4.480 4.468 0.012 RESID 41 (Q): C 171.400 171.400 173.309 -1.909 RESID 41 (Q): CA 51.890 51.890 55.371 -3.481 RESID 41 (Q): CB 28.080 28.080 31.954 -3.874 RESID 41 (Q): H 7.788 7.788 8.563 -0.775 RESID 42 (N): N 116.300 116.300 122.143 -5.843 RESID 42 (N): HA 5.193 5.193 5.394 -0.201 RESID 42 (N): CA 48.620 48.620 49.784 -1.164 RESID 42 (N): H 8.665 8.665 8.470 0.195 RESID 43 (P): HA 4.735 4.735 4.099 0.636 RESID 43 (P): C 175.100 175.100 178.521 -3.421 RESID 43 (P): CA 59.780 59.780 65.678 -5.898 RESID 43 (P): CB 29.390 29.390 31.697 -2.307 RESID 44 (T): N 112.900 112.900 112.934 -0.034 RESID 44 (T): HA 4.707 4.707 3.963 0.744 RESID 44 (T): C 172.600 172.600 176.752 -4.152 RESID 44 (T): CA 57.830 57.830 66.630 -8.800 RESID 44 (T): CB 68.490 68.490 68.398 0.092 RESID 44 (T): H 8.702 8.702 7.946 0.756 RESID 45 (E): N 120.800 120.800 120.205 0.595 RESID 45 (E): HA 3.975 3.975 4.320 -0.345 RESID 45 (E): C 176.300 176.300 178.316 -2.016 RESID 45 (E): CA 57.460 57.460 58.209 -0.749 RESID 45 (E): CB 26.420 26.420 29.548 -3.128 RESID 45 (E): H 8.789 8.789 8.496 0.293 RESID 46 (A): N 120.700 120.700 124.087 -3.387 RESID 46 (A): HA 4.089 4.089 3.987 0.102 RESID 46 (A): C 177.700 177.700 179.563 -1.863 RESID 46 (A): CA 52.410 52.410 55.480 -3.070 RESID 46 (A): CB 15.650 15.650 17.939 -2.289 RESID 46 (A): H 8.241 8.241 8.191 0.050 RESID 47 (E): N 118.900 118.900 117.857 1.043 RESID 47 (E): HA 4.002 4.002 4.169 -0.167 RESID 47 (E): C 177.500 177.500 179.183 -1.683 RESID 47 (E): CA 56.410 56.410 58.732 -2.322 RESID 47 (E): CB 27.060 27.060 29.728 -2.668 RESID 47 (E): H 7.682 7.682 7.923 -0.241 RESID 48 (L): N 120.600 120.600 119.740 0.860 RESID 48 (L): HA 4.061 4.061 4.077 -0.016 RESID 48 (L): C 175.900 175.900 178.683 -2.783 RESID 48 (L): CA 55.270 55.270 56.856 -1.586 RESID 48 (L): CB 39.740 39.740 41.447 -1.707 RESID 48 (L): H 8.169 8.169 7.407 0.762 RESID 49 (Q): N 118.200 118.200 120.194 -1.994 RESID 49 (Q): HA 3.827 3.827 3.885 -0.058 RESID 49 (Q): C 175.900 175.900 178.020 -2.120 RESID 49 (Q): CA 55.970 55.970 59.274 -3.304 RESID 49 (Q): CB 25.520 25.520 27.854 -2.334 RESID 49 (Q): H 8.179 8.179 8.583 -0.404 RESID 50 (D): N 119.900 119.900 118.917 0.983 RESID 50 (D): HA 4.383 4.383 4.496 -0.113 RESID 50 (D): C 175.900 175.900 178.087 -2.187 RESID 50 (D): CA 54.950 54.950 56.273 -1.323 RESID 50 (D): CB 37.790 37.790 40.691 -2.901 RESID 50 (D): H 8.037 8.037 7.639 0.398 RESID 51 (M): N 119.300 119.300 121.001 -1.701 RESID 51 (M): HA 4.028 4.028 4.111 -0.083 RESID 51 (M): C 176.200 176.200 178.230 -2.030 RESID 51 (M): CA 56.710 56.710 59.239 -2.529 RESID 51 (M): CB 30.570 30.570 32.769 -2.199 RESID 51 (M): H 7.855 7.855 7.281 0.574 RESID 52 (I): N 118.200 118.200 119.303 -1.103 RESID 52 (I): HA 3.489 3.489 3.505 -0.016 RESID 52 (I): C 175.100 175.100 177.837 -2.737 RESID 52 (I): CA 62.220 62.220 65.814 -3.594 RESID 52 (I): CB 39.330 39.330 37.717 1.613 RESID 52 (I): H 7.701 7.701 8.881 -1.180 RESID 53 (N): N 117.700 117.700 117.761 -0.061 RESID 53 (N): HA 4.361 4.361 4.357 0.004 RESID 53 (N): C 174.800 174.800 177.553 -2.753 RESID 53 (N): CA 53.290 53.290 56.526 -3.236 RESID 53 (N): CB 35.440 35.440 38.273 -2.833 RESID 53 (N): H 8.529 8.529 7.844 0.685 RESID 54 (E): N 116.400 116.400 120.251 -3.851 RESID 54 (E): HA 4.021 4.021 3.991 0.030 RESID 54 (E): C 175.000 175.000 177.915 -2.915 RESID 54 (E): CA 56.240 56.240 59.240 -3.000 RESID 54 (E): CB 27.830 27.830 29.864 -2.034 RESID 54 (E): H 7.573 7.573 8.009 -0.436 RESID 55 (V): N 108.400 108.400 116.967 -8.567 RESID 55 (V): HA 4.446 4.446 3.883 0.563 RESID 55 (V): C 173.100 173.100 177.851 -4.751 RESID 55 (V): CA 58.090 58.090 65.302 -7.212 RESID 55 (V): H 7.204 7.204 7.791 -0.587 RESID 56 (D): N 126.900 126.900 119.485 7.415 RESID 56 (D): HA 4.638 4.638 4.489 0.149 RESID 56 (D): CA 51.050 51.050 55.262 -4.212 RESID 56 (D): CB 37.480 37.480 40.754 -3.274 RESID 56 (D): H 7.649 7.649 8.374 -0.725 RESID 57 (A): N 131.900 131.900 120.909 10.991 RESID 57 (A): HA 4.182 4.182 4.218 -0.036 RESID 57 (A): C 176.000 176.000 177.825 -1.825 RESID 57 (A): CA 51.690 51.690 53.080 -1.390 RESID 57 (A): CB 16.900 16.900 18.076 -1.176 RESID 57 (A): H 8.458 8.458 7.655 0.803 RESID 58 (D): N 113.800 113.800 118.553 -4.753 RESID 58 (D): HA 4.611 4.611 4.430 0.181 RESID 58 (D): C 175.200 175.200 177.112 -1.912 RESID 58 (D): CA 50.040 50.040 55.187 -5.146 RESID 58 (D): CB 37.200 37.200 40.705 -3.505 RESID 58 (D): H 8.125 8.125 7.638 0.487 RESID 59 (G): N 108.400 108.400 106.960 1.440 RESID 59 (G): C 172.500 172.500 173.399 -0.899 RESID 59 (G): CA 44.660 44.660 45.313 -0.653 RESID 59 (G): H 7.550 7.550 7.727 -0.177 RESID 60 (N): N 120.600 120.600 116.974 3.626 RESID 60 (N): HA 4.487 4.487 4.742 -0.255 RESID 60 (N): C 174.800 174.800 175.347 -0.547 RESID 60 (N): CA 51.180 51.180 52.927 -1.747 RESID 60 (N): CB 37.840 37.840 38.995 -1.155 RESID 60 (N): H 8.356 8.356 7.771 0.585 RESID 61 (G): N 113.300 113.300 107.462 5.838 RESID 61 (G): C 171.100 171.100 173.813 -2.713 RESID 61 (G): CA 42.830 42.830 45.859 -3.029 RESID 61 (G): H 10.610 10.610 8.743 1.867 RESID 62 (T): N 112.900 112.900 112.023 0.877 RESID 62 (T): HA 4.756 4.756 5.154 -0.398 RESID 62 (T): C 170.500 170.500 173.346 -2.846 RESID 62 (T): CA 57.050 57.050 59.654 -2.604 RESID 62 (T): CB 69.100 69.100 72.382 -3.282 RESID 62 (T): H 8.111 8.111 7.576 0.535 RESID 63 (I): N 123.900 123.900 122.988 0.912 RESID 63 (I): HA 5.152 5.152 4.297 0.855 RESID 63 (I): C 172.900 172.900 174.323 -1.423 RESID 63 (I): CA 57.360 57.360 60.482 -3.122 RESID 63 (I): CB 36.860 36.860 42.006 -5.146 RESID 63 (I): H 8.905 8.905 8.894 0.011 RESID 64 (D): N 128.200 128.200 127.005 1.195 RESID 64 (D): HA 5.342 5.342 4.798 0.544 RESID 64 (D): C 173.700 173.700 177.144 -3.444 RESID 64 (D): CA 49.470 49.470 54.894 -5.423 RESID 64 (D): CB 39.650 39.650 41.441 -1.791 RESID 64 (D): H 8.778 8.778 8.826 -0.048 RESID 65 (F): N 118.700 118.700 121.889 -3.189 RESID 65 (F): CA 61.020 61.020 64.434 -3.414 RESID 65 (F): H 8.903 8.903 9.235 -0.332 RESID 66 (P): C 177.400 177.400 178.962 -1.562 RESID 66 (P): CA 63.960 63.960 66.502 -2.542 RESID 66 (P): CB 28.060 28.060 31.299 -3.239 RESID 67 (E): N 117.600 117.600 117.296 0.304 RESID 67 (E): C 176.100 176.100 178.859 -2.759 RESID 67 (E): CA 56.070 56.070 59.350 -3.280 RESID 67 (E): CB 26.750 26.750 29.150 -2.400 RESID 67 (E): H 7.894 7.894 8.487 -0.593 RESID 68 (F): N 123.500 123.500 122.026 1.474 RESID 68 (F): C 174.400 174.400 176.848 -2.448 RESID 68 (F): CA 58.610 58.610 61.278 -2.668 RESID 68 (F): CB 37.520 37.520 38.878 -1.358 RESID 68 (F): H 8.826 8.826 8.302 0.524 RESID 69 (L): N 119.000 119.000 119.194 -0.194 RESID 69 (L): HA 3.334 3.334 3.714 -0.380 RESID 69 (L): C 176.600 176.600 179.086 -2.486 RESID 69 (L): CA 55.350 55.350 58.453 -3.103 RESID 69 (L): CB 38.180 38.180 41.445 -3.265 RESID 69 (L): H 8.321 8.321 8.700 -0.379 RESID 70 (T): N 115.500 115.500 114.953 0.547 RESID 70 (T): HA 4.317 4.317 3.892 0.425 RESID 70 (T): C 173.400 173.400 176.356 -2.956 RESID 70 (T): CA 63.720 63.720 66.597 -2.877 RESID 70 (T): CB 65.630 65.630 68.489 -2.859 RESID 70 (T): H 7.476 7.476 7.545 -0.069 RESID 71 (M): N 121.700 121.700 121.466 0.234 RESID 71 (M): HA 3.758 3.758 3.948 -0.190 RESID 71 (M): C 175.600 175.600 177.644 -2.044 RESID 71 (M): CA 56.370 56.370 59.261 -2.890 RESID 71 (M): CB 30.590 30.590 32.517 -1.927 RESID 71 (M): H 7.774 7.774 8.049 -0.275 RESID 72 (M): N 116.900 116.900 117.181 -0.281 RESID 72 (M): HA 3.993 3.993 3.938 0.055 RESID 72 (M): C 175.900 175.900 178.421 -2.521 RESID 72 (M): CA 53.200 53.200 57.268 -4.068 RESID 72 (M): CB 28.520 28.520 30.872 -2.352 RESID 72 (M): H 8.082 8.082 8.190 -0.108 RESID 73 (A): N 122.300 122.300 122.376 -0.076 RESID 73 (A): HA 4.074 4.074 3.953 0.121 RESID 73 (A): C 177.200 177.200 179.351 -2.151 RESID 73 (A): CA 51.970 51.970 54.997 -3.027 RESID 73 (A): CB 15.740 15.740 18.383 -2.643 RESID 73 (A): H 8.149 8.149 8.133 0.016 RESID 74 (R): N 116.600 116.600 117.512 -0.912 RESID 74 (R): C 175.200 175.200 178.208 -3.008 RESID 74 (R): CA 55.560 55.560 58.544 -2.984 RESID 74 (R): CB 27.650 27.650 30.310 -2.660 RESID 74 (R): H 7.564 7.564 7.502 0.062 RESID 75 (K): N 118.800 118.800 116.827 1.973 RESID 75 (K): HA 4.195 4.195 4.156 0.039 RESID 75 (K): C 175.100 175.100 177.542 -2.442 RESID 75 (K): CA 54.730 54.730 57.297 -2.567 RESID 75 (K): H 7.668 7.668 8.118 -0.450 RESID 76 (M): N 118.300 118.300 119.147 -0.847 RESID 76 (M): HA 4.331 4.331 4.593 -0.262 RESID 76 (M): C 173.900 173.900 174.953 -1.053 RESID 76 (M): CA 54.010 54.010 52.892 1.118 RESID 76 (M): H 7.861 7.861 8.215 -0.354 RESID 77 (K): N 120.200 120.200 123.867 -3.667 RESID 77 (K): HA 4.298 4.298 4.336 -0.038 RESID 77 (K): C 173.800 173.800 176.583 -2.783 RESID 77 (K): CA 54.070 54.070 55.621 -1.551 RESID 77 (K): CB 30.370 30.370 33.721 -3.351 RESID 77 (K): H 7.797 7.797 8.415 -0.618 RESID 78 (D): N 121.400 121.400 124.665 -3.265 RESID 78 (D): HA 4.673 4.673 4.413 0.260 RESID 78 (D): C 173.900 173.900 177.520 -3.620 RESID 78 (D): CA 51.900 51.900 54.864 -2.964 RESID 78 (D): CB 38.510 38.510 41.746 -3.236 RESID 78 (D): H 8.191 8.191 8.608 -0.417 RESID 79 (T): N 114.600 114.600 111.849 2.751 RESID 79 (T): HA 4.263 4.263 3.975 0.288 RESID 79 (T): C 171.900 171.900 175.600 -3.700 RESID 79 (T): CA 59.510 59.510 65.353 -5.843 RESID 79 (T): CB 67.090 67.090 68.652 -1.562 RESID 79 (T): H 8.063 8.063 8.476 -0.413 RESID 80 (D): N 123.100 123.100 121.924 1.176 RESID 80 (D): HA 4.712 4.712 4.496 0.216 RESID 80 (D): C 173.900 173.900 178.198 -4.298 RESID 80 (D): CA 51.900 51.900 56.037 -4.137 RESID 80 (D): CB 38.670 38.670 39.564 -0.894 RESID 80 (D): H 8.423 8.423 8.488 -0.065 RESID 81 (S): N 116.900 116.900 116.568 0.332 RESID 81 (S): HA 4.498 4.498 4.096 0.402 RESID 81 (S): C 172.700 172.700 175.761 -3.061 RESID 81 (S): CA 56.360 56.360 61.457 -5.097 RESID 81 (S): CB 61.310 61.310 63.032 -1.722 RESID 81 (S): H 8.357 8.357 8.269 0.088 RESID 82 (E): N 122.800 122.800 122.176 0.624 RESID 82 (E): HA 4.128 4.128 3.864 0.264 RESID 82 (E): C 175.300 175.300 178.269 -2.969 RESID 82 (E): CA 56.270 56.270 59.680 -3.410 RESID 82 (E): CB 26.750 26.750 29.491 -2.741 RESID 82 (E): H 8.532 8.532 7.766 0.766 RESID 83 (E): N 119.400 119.400 117.311 2.089 RESID 83 (E): HA 4.034 4.034 4.150 -0.116 RESID 83 (E): C 176.000 176.000 179.485 -3.485 RESID 83 (E): CA 57.070 57.070 58.856 -1.786 RESID 83 (E): H 8.365 8.365 7.666 0.699 RESID 84 (E): N 118.700 118.700 120.273 -1.573 RESID 84 (E): HA 4.147 4.147 4.117 0.030 RESID 84 (E): C 177.000 177.000 179.240 -2.240 RESID 84 (E): CA 56.670 56.670 58.798 -2.128 RESID 84 (E): CB 26.800 26.800 29.423 -2.623 RESID 84 (E): H 8.073 8.073 7.785 0.288 RESID 85 (I): N 122.200 122.200 119.120 3.080 RESID 85 (I): HA 3.994 3.994 3.763 0.231 RESID 85 (I): C 175.300 175.300 177.310 -2.010 RESID 85 (I): CA 62.130 62.130 64.136 -2.006 RESID 85 (I): CB 34.500 34.500 37.550 -3.050 RESID 85 (I): H 8.043 8.043 8.893 -0.850 RESID 86 (R): N 121.700 121.700 120.249 1.451 RESID 86 (R): C 176.700 176.700 178.327 -1.627 RESID 86 (R): CA 57.360 57.360 60.323 -2.963 RESID 86 (R): CB 27.050 27.050 30.102 -3.052 RESID 86 (R): H 8.415 8.415 8.374 0.041 RESID 87 (E): N 118.600 118.600 118.797 -0.197 RESID 87 (E): HA 4.109 4.109 4.169 -0.060 RESID 87 (E): C 175.900 175.900 178.281 -2.381 RESID 87 (E): CA 56.430 56.430 58.921 -2.491 RESID 87 (E): CB 26.550 26.550 29.277 -2.727 RESID 87 (E): H 8.056 8.056 7.804 0.252 RESID 88 (A): N 122.000 122.000 122.306 -0.306 RESID 88 (A): HA 4.218 4.218 4.062 0.156 RESID 88 (A): C 176.600 176.600 179.465 -2.865 RESID 88 (A): CA 52.450 52.450 54.917 -2.467 RESID 88 (A): CB 15.300 15.300 17.840 -2.540 RESID 88 (A): H 7.934 7.934 7.407 0.527 RESID 89 (F): N 118.900 118.900 120.166 -1.266 RESID 89 (F): HA 3.151 3.151 4.206 -1.055 RESID 89 (F): C 173.800 173.800 177.579 -3.779 RESID 89 (F): CA 59.500 59.500 61.965 -2.466 RESID 89 (F): CB 36.370 36.370 38.958 -2.588 RESID 89 (F): H 8.537 8.537 8.081 0.456 RESID 90 (R): N 115.600 115.600 118.882 -3.282 RESID 90 (R): HA 3.864 3.864 3.859 0.005 RESID 90 (R): C 175.500 175.500 178.198 -2.698 RESID 90 (R): CA 56.110 56.110 59.102 -2.992 RESID 90 (R): CB 27.650 27.650 30.162 -2.512 RESID 90 (R): H 7.656 7.656 7.707 -0.051 RESID 91 (V): N 118.300 118.300 118.643 -0.343 RESID 91 (V): HA 3.487 3.487 3.696 -0.209 RESID 91 (V): C 174.700 174.700 177.910 -3.210 RESID 91 (V): CA 63.010 63.010 66.023 -3.013 RESID 91 (V): H 7.496 7.496 7.628 -0.132 RESID 92 (F): N 116.300 116.300 118.414 -2.114 RESID 92 (F): C 174.300 174.300 175.883 -1.583 RESID 92 (F): CA 57.410 57.410 60.371 -2.961 RESID 92 (F): CB 37.620 37.620 39.688 -2.068 RESID 92 (F): H 7.460 7.460 8.505 -1.045 RESID 93 (D): N 116.900 116.900 118.129 -1.229 RESID 93 (D): HA 4.504 4.504 4.615 -0.111 RESID 93 (D): C 174.900 174.900 175.849 -0.949 RESID 93 (D): CA 49.540 49.540 52.512 -2.972 RESID 93 (D): H 7.821 7.821 8.150 -0.329 RESID 94 (K): N 125.900 125.900 124.565 1.335 RESID 94 (K): HA 3.888 3.888 4.130 -0.242 RESID 94 (K): C 175.700 175.700 177.656 -1.956 RESID 94 (K): CA 56.410 56.410 58.459 -2.049 RESID 94 (K): CB 30.170 30.170 32.647 -2.477 RESID 94 (K): H 7.689 7.689 8.391 -0.702 RESID 95 (D): N 114.000 114.000 117.270 -3.270 RESID 95 (D): HA 4.554 4.554 4.391 0.163 RESID 95 (D): C 175.100 175.100 177.737 -2.637 RESID 95 (D): CA 50.320 50.320 55.449 -5.129 RESID 95 (D): CB 36.990 36.990 40.264 -3.275 RESID 95 (D): H 8.179 8.179 8.163 0.016 RESID 96 (G): N 109.300 109.300 109.676 -0.376 RESID 96 (G): C 172.500 172.500 175.719 -3.219 RESID 96 (G): CA 44.500 44.500 46.528 -2.028 RESID 96 (G): H 7.765 7.765 8.196 -0.431 RESID 97 (N): N 119.600 119.600 122.526 -2.926 RESID 97 (N): HA 4.644 4.644 4.485 0.159 RESID 97 (N): C 173.400 173.400 175.697 -2.297 RESID 97 (N): CA 50.070 50.070 54.283 -4.213 RESID 97 (N): CB 35.520 35.520 38.623 -3.103 RESID 97 (N): H 8.302 8.302 8.459 -0.157 RESID 98 (G): N 113.000 113.000 105.610 7.390 RESID 98 (G): C 169.800 169.800 172.365 -2.565 RESID 98 (G): CA 42.510 42.510 44.077 -1.567 RESID 98 (G): H 10.620 10.620 7.395 3.225 RESID 99 (Y): N 115.900 115.900 117.559 -1.659 RESID 99 (Y): HA 5.036 5.036 4.738 0.298 RESID 99 (Y): C 171.900 171.900 175.773 -3.873 RESID 99 (Y): CA 53.390 53.390 56.818 -3.428 RESID 99 (Y): CB 40.530 40.530 41.231 -0.701 RESID 99 (Y): H 7.597 7.597 7.835 -0.238 RESID 100 (I): N 127.400 127.400 123.747 3.653 RESID 100 (I): HA 4.779 4.779 4.471 0.308 RESID 100 (I): C 172.900 172.900 176.147 -3.247 RESID 100 (I): CA 57.660 57.660 60.747 -3.087 RESID 100 (I): CB 35.950 35.950 39.008 -3.058 RESID 100 (I): H 10.120 10.120 8.350 1.770 RESID 101 (S): N 123.800 123.800 123.107 0.693 RESID 101 (S): C 172.600 172.600 175.564 -2.964 RESID 101 (S): CA 53.180 53.180 57.062 -3.882 RESID 101 (S): CB 63.970 63.970 64.742 -0.772 RESID 101 (S): H 8.944 8.944 8.496 0.448 RESID 102 (A): N 122.900 122.900 123.380 -0.480 RESID 102 (A): HA 3.914 3.914 4.055 -0.141 RESID 102 (A): C 176.700 176.700 178.833 -2.133 RESID 102 (A): CA 53.300 53.300 55.407 -2.107 RESID 102 (A): CB 15.450 15.450 18.231 -2.781 RESID 102 (A): H 9.178 9.178 8.780 0.398 RESID 103 (A): N 118.400 118.400 120.604 -2.204 RESID 103 (A): C 178.700 178.700 179.707 -1.007 RESID 103 (A): CA 52.550 52.550 55.155 -2.605 RESID 103 (A): CB 15.880 15.880 18.215 -2.335 RESID 103 (A): H 8.205 8.205 8.424 -0.219 RESID 104 (E): N 119.700 119.700 118.243 1.457 RESID 104 (E): C 176.600 176.600 178.948 -2.348 RESID 104 (E): CA 56.640 56.640 58.745 -2.105 RESID 104 (E): CB 26.640 26.640 29.590 -2.950 RESID 104 (E): H 7.835 7.835 7.772 0.063 RESID 105 (L): N 121.000 121.000 121.463 -0.463 RESID 105 (L): HA 4.099 4.099 4.111 -0.012 RESID 105 (L): C 175.800 175.800 178.105 -2.305 RESID 105 (L): CA 55.660 55.660 57.761 -2.102 RESID 105 (L): CB 34.560 34.560 42.010 -7.450 RESID 105 (L): H 8.571 8.571 7.883 0.688 RESID 106 (R): N 117.500 117.500 118.609 -1.109 RESID 106 (R): C 176.000 176.000 177.801 -1.801 RESID 106 (R): CA 57.230 57.230 60.305 -3.075 RESID 106 (R): H 8.522 8.522 8.263 0.259 RESID 107 (H): N 119.000 119.000 117.058 1.942 RESID 107 (H): HA 4.286 4.286 4.375 -0.089 RESID 107 (H): C 174.900 174.900 177.361 -2.461 RESID 107 (H): CA 57.090 57.090 60.028 -2.938 RESID 107 (H): H 7.889 7.889 7.930 -0.041 RESID 108 (V): N 118.900 118.900 120.099 -1.199 RESID 108 (V): HA 3.485 3.485 3.647 -0.162 RESID 108 (V): C 175.400 175.400 178.150 -2.750 RESID 108 (V): CA 63.520 63.520 66.177 -2.657 RESID 108 (V): CB 29.200 29.200 31.493 -2.293 RESID 108 (V): H 7.958 7.958 7.375 0.583 RESID 109 (M): N 116.400 116.400 117.959 -1.559 RESID 109 (M): HA 4.331 4.331 4.171 0.160 RESID 109 (M): C 176.000 176.000 178.857 -2.857 RESID 109 (M): CA 54.910 54.910 58.053 -3.143 RESID 109 (M): CB 28.750 28.750 31.288 -2.538 RESID 109 (M): H 8.247 8.247 8.478 -0.231 RESID 110 (T): N 114.900 114.900 115.621 -0.721 RESID 110 (T): HA 4.152 4.152 4.177 -0.025 RESID 110 (T): C 175.000 175.000 175.852 -0.852 RESID 110 (T): CA 63.270 63.270 66.001 -2.731 RESID 110 (T): CB 66.230 66.230 68.611 -2.381 RESID 110 (T): H 8.125 8.125 8.006 0.119 RESID 111 (N): N 122.200 122.200 118.428 3.772 RESID 111 (N): HA 4.437 4.437 4.399 0.038 RESID 111 (N): C 173.700 173.700 177.537 -3.837 RESID 111 (N): CA 53.070 53.070 55.487 -2.417 RESID 111 (N): CB 35.820 35.820 38.449 -2.629 RESID 111 (N): H 7.867 7.867 7.450 0.417 RESID 112 (L): N 119.100 119.100 118.939 0.161 RESID 112 (L): HA 4.333 4.333 4.087 0.246 RESID 112 (L): C 174.700 174.700 176.910 -2.210 RESID 112 (L): CA 52.760 52.760 56.535 -3.775 RESID 112 (L): CB 39.450 39.450 42.650 -3.200 RESID 112 (L): H 7.850 7.850 7.347 0.503 RESID 113 (G): N 106.800 106.800 104.095 2.705 RESID 113 (G): C 171.700 171.700 172.223 -0.523 RESID 113 (G): CA 42.790 42.790 45.087 -2.297 RESID 113 (G): H 7.830 7.830 7.453 0.377 RESID 114 (E): N 120.600 120.600 119.738 0.862 RESID 114 (E): HA 4.400 4.400 4.666 -0.266 RESID 114 (E): C 172.800 172.800 177.131 -4.331 RESID 114 (E): CA 52.670 52.670 56.036 -3.366 RESID 114 (E): CB 27.960 27.960 30.258 -2.297 RESID 114 (E): H 7.914 7.914 8.668 -0.754 RESID 115 (K): N 124.000 124.000 119.602 4.398 RESID 115 (K): HA 4.357 4.357 4.149 0.208 RESID 115 (K): C 173.000 173.000 176.281 -3.281 RESID 115 (K): CA 53.020 53.020 58.502 -5.482 RESID 115 (K): CB 29.410 29.410 32.907 -3.497 RESID 115 (K): H 8.505 8.505 8.470 0.035 RESID 116 (L): N 125.000 125.000 116.929 8.071 RESID 116 (L): HA 4.759 4.759 4.580 0.179 RESID 116 (L): C 175.300 175.300 176.669 -1.369 RESID 116 (L): CA 51.420 51.420 52.786 -1.366 RESID 116 (L): CB 42.110 42.110 43.974 -1.864 RESID 116 (L): H 8.076 8.076 7.672 0.404 RESID 117 (T): N 114.500 114.500 111.126 3.374 RESID 117 (T): HA 4.453 4.453 4.252 0.201 RESID 117 (T): C 172.800 172.800 174.342 -1.542 RESID 117 (T): CA 57.970 57.970 61.859 -3.889 RESID 117 (T): CB 68.610 68.610 69.919 -1.309 RESID 117 (T): H 9.116 9.116 8.300 0.816 RESID 118 (D): N 121.000 121.000 119.054 1.946 RESID 118 (D): HA 4.196 4.196 4.645 -0.449 RESID 118 (D): C 175.900 175.900 177.721 -1.821 RESID 118 (D): CA 55.360 55.360 56.166 -0.806 RESID 118 (D): CB 37.110 37.110 41.015 -3.905 RESID 118 (D): H 8.847 8.847 8.624 0.223 RESID 119 (E): N 119.100 119.100 119.362 -0.262 RESID 119 (E): HA 4.070 4.070 4.435 -0.365 RESID 119 (E): C 176.500 176.500 177.530 -1.030 RESID 119 (E): CA 57.280 57.280 58.613 -1.333 RESID 119 (E): CB 26.430 26.430 29.559 -3.129 RESID 119 (E): H 8.626 8.626 8.456 0.170 RESID 120 (E): N 120.500 120.500 118.461 2.039 RESID 120 (E): HA 3.990 3.990 4.045 -0.055 RESID 120 (E): C 177.400 177.400 178.687 -1.287 RESID 120 (E): CA 56.590 56.590 59.387 -2.797 RESID 120 (E): CB 27.790 27.790 28.134 -0.344 RESID 120 (E): H 7.724 7.724 8.835 -1.111 RESID 121 (V): N 121.100 121.100 115.456 5.644 RESID 121 (V): HA 3.587 3.587 3.771 -0.184 RESID 121 (V): C 174.600 174.600 177.621 -3.021 RESID 121 (V): CA 64.310 64.310 65.823 -1.513 RESID 121 (V): CB 28.380 28.380 31.424 -3.044 RESID 121 (V): H 8.062 8.062 7.759 0.303 RESID 122 (D): N 119.600 119.600 121.467 -1.867 RESID 122 (D): HA 4.309 4.309 4.268 0.041 RESID 122 (D): C 176.500 176.500 179.040 -2.540 RESID 122 (D): CA 55.000 55.000 57.402 -2.402 RESID 122 (D): CB 37.900 37.900 40.047 -2.147 RESID 122 (D): H 8.007 8.007 7.890 0.117 RESID 123 (E): N 119.300 119.300 119.095 0.205 RESID 123 (E): HA 3.998 3.998 4.107 -0.109 RESID 123 (E): C 175.400 175.400 178.887 -3.487 RESID 123 (E): CA 56.660 56.660 58.388 -1.728 RESID 123 (E): CB 26.790 26.790 29.465 -2.675 RESID 123 (E): H 7.967 7.967 8.061 -0.094 RESID 124 (M): N 119.600 119.600 121.245 -1.645 RESID 124 (M): HA 4.033 4.033 4.363 -0.330 RESID 124 (M): C 176.500 176.500 178.701 -2.201 RESID 124 (M): CA 56.970 56.970 58.456 -1.486 RESID 124 (M): CB 30.470 30.470 32.363 -1.893 RESID 124 (M): H 7.789 7.789 8.164 -0.375 RESID 125 (I): N 118.500 118.500 116.729 1.771 RESID 125 (I): HA 3.499 3.499 3.798 -0.299 RESID 125 (I): C 174.600 174.600 177.374 -2.774 RESID 125 (I): CA 61.190 61.190 63.464 -2.274 RESID 125 (I): CB 33.510 33.510 37.641 -4.131 RESID 125 (I): H 7.940 7.940 8.361 -0.421 RESID 126 (R): N 118.300 118.300 119.628 -1.328 RESID 126 (R): HA 4.008 4.008 4.097 -0.089 RESID 126 (R): C 176.800 176.800 178.152 -1.352 RESID 126 (R): CA 57.100 57.100 59.007 -1.907 RESID 126 (R): CB 27.570 27.570 30.664 -3.094 RESID 126 (R): H 8.168 8.168 7.490 0.678 RESID 127 (E): N 116.300 116.300 118.951 -2.651 RESID 127 (E): HA 3.983 3.983 4.182 -0.199 RESID 127 (E): C 174.700 174.700 177.898 -3.198 RESID 127 (E): CA 55.880 55.880 58.688 -2.808 RESID 127 (E): CB 26.940 26.940 29.755 -2.814 RESID 127 (E): H 7.918 7.918 8.396 -0.478 RESID 128 (A): N 119.100 119.100 120.853 -1.753 RESID 128 (A): HA 4.418 4.418 4.008 0.410 RESID 128 (A): CA 49.510 49.510 54.129 -4.619 RESID 128 (A): CB 18.740 18.740 18.971 -0.232 RESID 128 (A): H 7.354 7.354 7.582 -0.228 RESID 129 (D): N 117.400 117.400 118.266 -0.866 RESID 129 (D): HA 4.502 4.502 4.643 -0.141 RESID 129 (D): C 173.400 173.400 176.528 -3.128 RESID 129 (D): CA 51.410 51.410 53.274 -1.864 RESID 129 (D): CB 37.700 37.700 42.108 -4.408 RESID 129 (D): H 7.871 7.871 7.683 0.188 RESID 130 (I): N 128.000 128.000 119.747 8.253 RESID 130 (I): HA 3.917 3.917 4.122 -0.205 RESID 130 (I): C 175.300 175.300 176.241 -0.941 RESID 130 (I): CA 60.710 60.710 61.031 -0.320 RESID 130 (I): CB 35.810 35.810 37.380 -1.570 RESID 130 (I): H 8.384 8.384 8.408 -0.024 RESID 131 (D): N 116.800 116.800 122.341 -5.541 RESID 131 (D): HA 4.550 4.550 4.467 0.083 RESID 131 (D): C 175.600 175.600 177.758 -2.158 RESID 131 (D): CA 51.220 51.220 56.365 -5.145 RESID 131 (D): CB 37.230 37.230 40.821 -3.591 RESID 131 (D): H 8.281 8.281 8.798 -0.517 RESID 132 (G): N 108.500 108.500 108.418 0.082 RESID 132 (G): C 172.600 172.600 174.863 -2.263 RESID 132 (G): CA 44.850 44.850 45.739 -0.888 RESID 132 (G): H 7.575 7.575 8.185 -0.610 RESID 133 (D): N 120.800 120.800 118.817 1.983 RESID 133 (D): HA 4.464 4.464 4.558 -0.094 RESID 133 (D): C 174.900 174.900 176.984 -2.084 RESID 133 (D): CA 50.990 50.990 53.730 -2.740 RESID 133 (D): CB 37.590 37.590 40.297 -2.707 RESID 133 (D): H 8.326 8.326 8.090 0.236 RESID 134 (G): N 112.900 112.900 109.048 3.852 RESID 134 (G): C 170.200 170.200 173.311 -3.111 RESID 134 (G): CA 43.050 43.050 45.984 -2.934 RESID 134 (G): H 10.310 10.310 8.418 1.892 RESID 135 (Q): N 115.400 115.400 122.171 -6.771 RESID 135 (Q): HA 4.860 4.860 4.602 0.258 RESID 135 (Q): C 172.100 172.100 173.697 -1.597 RESID 135 (Q): CA 50.530 50.530 53.956 -3.426 RESID 135 (Q): CB 30.020 30.020 32.197 -2.178 RESID 135 (Q): H 7.937 7.937 8.171 -0.234 RESID 136 (V): N 125.500 125.500 122.798 2.702 RESID 136 (V): HA 5.190 5.190 4.566 0.624 RESID 136 (V): C 173.200 173.200 174.883 -1.683 RESID 136 (V): CA 59.100 59.100 60.808 -1.708 RESID 136 (V): CB 30.920 30.920 34.058 -3.138 RESID 136 (V): H 9.112 9.112 8.487 0.625 RESID 137 (N): N 129.000 129.000 122.967 6.033 RESID 137 (N): HA 5.232 5.232 5.247 -0.015 RESID 137 (N): C 172.200 172.200 174.974 -2.774 RESID 137 (N): CA 48.460 48.460 51.925 -3.465 RESID 137 (N): CB 35.690 35.690 41.868 -6.178 RESID 137 (N): H 9.509 9.509 7.861 1.648 RESID 138 (Y): N 118.400 118.400 122.953 -4.553 RESID 138 (Y): HA 3.424 3.424 4.441 -1.017 RESID 138 (Y): C 173.500 173.500 177.107 -3.607 RESID 138 (Y): CA 60.030 60.030 63.018 -2.988 RESID 138 (Y): H 8.420 8.420 9.238 -0.818 RESID 139 (E): N 118.400 118.400 116.302 2.098 RESID 139 (E): HA 3.641 3.641 3.936 -0.295 RESID 139 (E): C 177.900 177.900 179.045 -1.145 RESID 139 (E): CA 57.740 57.740 60.015 -2.275 RESID 139 (E): CB 26.390 26.390 28.546 -2.156 RESID 139 (E): H 8.066 8.066 9.208 -1.142 RESID 140 (E): N 119.900 119.900 119.635 0.265 RESID 140 (E): C 176.700 176.700 178.310 -1.610 RESID 140 (E): CA 55.900 55.900 58.104 -2.204 RESID 140 (E): CB 27.200 27.200 29.735 -2.534 RESID 140 (E): H 8.728 8.728 7.505 1.223 RESID 141 (F): N 124.600 124.600 120.746 3.854 RESID 141 (F): HA 3.984 3.984 4.155 -0.171 RESID 141 (F): C 174.200 174.200 177.501 -3.301 RESID 141 (F): CA 58.960 58.960 62.111 -3.151 RESID 141 (F): CB 37.270 37.270 38.534 -1.264 RESID 141 (F): H 8.920 8.920 7.814 1.106 RESID 142 (V): N 119.300 119.300 117.518 1.782 RESID 142 (V): HA 3.121 3.121 3.514 -0.393 RESID 142 (V): C 176.900 176.900 177.416 -0.516 RESID 142 (V): CA 64.430 64.430 66.437 -2.007 RESID 142 (V): H 8.536 8.536 7.539 0.997 RESID 143 (Q): N 118.200 118.200 117.286 0.914 RESID 143 (Q): HA 3.851 3.851 4.066 -0.215 RESID 143 (Q): C 175.300 175.300 177.951 -2.651 RESID 143 (Q): CA 56.260 56.260 57.779 -1.519 RESID 143 (Q): H 7.404 7.404 7.423 -0.019 RESID 144 (M): N 119.400 119.400 118.700 0.700 RESID 144 (M): HA 4.107 4.107 4.242 -0.135 RESID 144 (M): C 175.400 175.400 176.727 -1.327 RESID 144 (M): CA 55.500 55.500 58.302 -2.802 RESID 144 (M): CB 30.460 30.460 33.615 -3.155 RESID 144 (M): H 7.878 7.878 7.890 -0.012 RESID 145 (M): N 115.000 115.000 118.437 -3.437 RESID 145 (M): HA 4.281 4.281 4.478 -0.197 RESID 145 (M): C 174.900 174.900 174.776 0.124 RESID 145 (M): CA 52.740 52.740 56.196 -3.456 RESID 145 (M): H 7.852 7.852 7.923 -0.071 RESID 146 (T): N 111.100 111.100 120.320 -9.220 RESID 146 (T): HA 4.306 4.306 4.449 -0.143 RESID 146 (T): C 171.600 171.600 173.277 -1.677 RESID 146 (T): CA 59.830 59.830 62.572 -2.742 RESID 146 (T): CB 67.510 67.510 69.647 -2.138 RESID 146 (T): H 7.571 7.571 8.413 -0.842 RESID 147 (A): N 126.300 126.300 129.401 -3.101 RESID 147 (A): HA 4.300 4.300 4.037 0.263 RESID 147 (A): C 174.000 174.000 176.909 -2.909 RESID 147 (A): CA 50.190 50.190 54.316 -4.126 RESID 147 (A): CB 16.480 16.480 19.413 -2.933 RESID 147 (A): H 7.723 7.723 8.085 -0.362 N HA C CA CB H RESID 3 (Q): ----- -0.163 -1.531 -1.735 -4.243 -0.116 RESID 4 (L): 0.552 0.042 -1.360 -2.933 -1.807 -0.344 RESID 5 (T): -4.946 0.166 -1.624 -2.564 -2.846 0.752 RESID 6 (E): -0.798 -0.141 -1.612 -1.301 -3.229 0.136 RESID 7 (E): 0.969 0.026 -2.381 -1.869 -2.920 0.012 RESID 8 (Q): 1.665 -0.206 -3.120 -2.584 -2.051 0.086 RESID 9 (I): 0.690 -0.294 -2.697 -0.703 -2.731 0.987 RESID 10 (A): -1.496 ----- -0.783 -2.313 -2.538 0.030 RESID 11 (E): 0.236 0.285 -1.180 -2.548 -2.650 -0.038 RESID 12 (F): 2.111 0.695 -1.748 -4.755 -3.539 0.895 RESID 13 (K): 3.283 -0.063 -2.422 -2.419 -3.048 1.572 RESID 14 (E): 2.115 -0.024 -2.313 -2.195 -2.875 -0.794 RESID 15 (A): 0.503 0.315 -3.037 -1.981 -2.590 -0.221 RESID 16 (F): 0.214 -1.285 -2.485 -2.174 -2.323 0.330 RESID 17 (S): -1.078 -0.227 -3.684 -1.820 -2.591 -0.124 RESID 18 (L): -3.172 0.046 -2.622 -3.291 -2.594 0.217 RESID 19 (F): 0.005 ----- -4.090 -4.717 -0.241 -0.237 RESID 20 (D): -0.949 -0.143 -3.588 -4.758 -4.747 -0.027 RESID 21 (K): 5.124 0.073 -2.107 -3.198 -2.188 -0.143 RESID 22 (D): -3.091 0.197 -2.091 -5.602 -4.071 0.251 RESID 23 (G): -0.019 ----- -1.240 -0.091 ----- -0.104 RESID 24 (D): 0.299 0.109 -1.484 -5.123 -5.970 -0.313 RESID 25 (G): 5.652 ----- -2.684 -1.700 ----- 2.637 RESID 26 (T): -9.281 0.676 -2.625 -5.137 -2.732 -0.740 RESID 27 (I): 0.831 0.334 -1.413 -2.266 -2.948 1.455 RESID 28 (T): 0.607 -0.215 -2.196 -2.659 -2.953 0.806 RESID 29 (T): -1.411 0.192 -1.947 -2.484 -3.420 0.182 RESID 30 (K): -0.823 0.169 -1.321 -3.185 -2.129 -0.655 RESID 31 (E): 2.075 0.020 -3.163 -2.475 -2.570 0.136 RESID 32 (L): -1.183 -0.231 -2.726 -2.121 -1.879 0.825 RESID 33 (G): 1.293 ----- -3.675 -1.835 ----- -0.183 RESID 34 (T): -1.457 -0.089 -1.912 -2.196 -2.423 0.294 RESID 35 (V): -0.286 -0.252 -0.612 -2.228 -2.869 -0.626 RESID 36 (M): 0.219 0.045 -1.822 -1.246 ----- 0.930 RESID 37 (R): -0.226 0.801 -0.960 -3.233 ----- 0.032 RESID 38 (S): 2.242 0.178 -4.111 -2.491 -2.799 -0.079 RESID 39 (L): 2.022 0.063 -3.164 -2.348 ----- -0.439 RESID 40 (G): -2.061 ----- -2.554 -3.440 ----- -0.070 RESID 41 (Q): -4.229 0.012 -1.909 -3.481 -3.874 -0.775 RESID 42 (N): -5.843 -0.201 ----- -1.164 ----- 0.195 RESID 43 (P): ----- 0.636 -3.421 -5.898 -2.307 ----- RESID 44 (T): -0.034 0.744 -4.152 -8.800 0.092 0.756 RESID 45 (E): 0.595 -0.345 -2.016 -0.749 -3.128 0.293 RESID 46 (A): -3.387 0.102 -1.863 -3.070 -2.289 0.050 RESID 47 (E): 1.043 -0.167 -1.683 -2.322 -2.668 -0.241 RESID 48 (L): 0.860 -0.016 -2.783 -1.586 -1.707 0.762 RESID 49 (Q): -1.994 -0.058 -2.120 -3.304 -2.334 -0.404 RESID 50 (D): 0.983 -0.113 -2.187 -1.323 -2.901 0.398 RESID 51 (M): -1.701 -0.083 -2.030 -2.529 -2.199 0.574 RESID 52 (I): -1.103 -0.016 -2.737 -3.594 1.613 -1.180 RESID 53 (N): -0.061 0.004 -2.753 -3.236 -2.833 0.685 RESID 54 (E): -3.851 0.030 -2.915 -3.000 -2.034 -0.436 RESID 55 (V): -8.567 0.563 -4.751 -7.212 ----- -0.587 RESID 56 (D): 7.415 0.149 ----- -4.212 -3.274 -0.725 RESID 57 (A): 10.991 -0.036 -1.825 -1.390 -1.176 0.803 RESID 58 (D): -4.753 0.181 -1.912 -5.146 -3.505 0.487 RESID 59 (G): 1.440 ----- -0.899 -0.653 ----- -0.177 RESID 60 (N): 3.626 -0.255 -0.547 -1.747 -1.155 0.585 RESID 61 (G): 5.838 ----- -2.713 -3.029 ----- 1.867 RESID 62 (T): 0.877 -0.398 -2.846 -2.604 -3.282 0.535 RESID 63 (I): 0.912 0.855 -1.423 -3.122 -5.146 0.011 RESID 64 (D): 1.195 0.544 -3.444 -5.423 -1.791 -0.048 RESID 65 (F): -3.189 ----- ----- -3.414 ----- -0.332 RESID 66 (P): ----- ----- -1.562 -2.542 -3.239 ----- RESID 67 (E): 0.304 ----- -2.759 -3.280 -2.400 -0.593 RESID 68 (F): 1.474 ----- -2.448 -2.668 -1.358 0.524 RESID 69 (L): -0.194 -0.380 -2.486 -3.103 -3.265 -0.379 RESID 70 (T): 0.547 0.425 -2.956 -2.877 -2.859 -0.069 RESID 71 (M): 0.234 -0.190 -2.044 -2.890 -1.927 -0.275 RESID 72 (M): -0.281 0.055 -2.521 -4.068 -2.352 -0.108 RESID 73 (A): -0.076 0.121 -2.151 -3.027 -2.643 0.016 RESID 74 (R): -0.912 ----- -3.008 -2.984 -2.660 0.062 RESID 75 (K): 1.973 0.039 -2.442 -2.567 ----- -0.450 RESID 76 (M): -0.847 -0.262 -1.053 1.118 ----- -0.354 RESID 77 (K): -3.667 -0.038 -2.783 -1.551 -3.351 -0.618 RESID 78 (D): -3.265 0.260 -3.620 -2.964 -3.236 -0.417 RESID 79 (T): 2.751 0.288 -3.700 -5.843 -1.562 -0.413 RESID 80 (D): 1.176 0.216 -4.298 -4.137 -0.894 -0.065 RESID 81 (S): 0.332 0.402 -3.061 -5.097 -1.722 0.088 RESID 82 (E): 0.624 0.264 -2.969 -3.410 -2.741 0.766 RESID 83 (E): 2.089 -0.116 -3.485 -1.786 ----- 0.699 RESID 84 (E): -1.573 0.030 -2.240 -2.128 -2.623 0.288 RESID 85 (I): 3.080 0.231 -2.010 -2.006 -3.050 -0.850 RESID 86 (R): 1.451 ----- -1.627 -2.963 -3.052 0.041 RESID 87 (E): -0.197 -0.060 -2.381 -2.491 -2.727 0.252 RESID 88 (A): -0.306 0.156 -2.865 -2.467 -2.540 0.527 RESID 89 (F): -1.266 -1.055 -3.779 -2.466 -2.588 0.456 RESID 90 (R): -3.282 0.005 -2.698 -2.992 -2.512 -0.051 RESID 91 (V): -0.343 -0.209 -3.210 -3.013 ----- -0.132 RESID 92 (F): -2.114 ----- -1.583 -2.961 -2.068 -1.045 RESID 93 (D): -1.229 -0.111 -0.949 -2.972 ----- -0.329 RESID 94 (K): 1.335 -0.242 -1.956 -2.049 -2.477 -0.702 RESID 95 (D): -3.270 0.163 -2.637 -5.129 -3.275 0.016 RESID 96 (G): -0.376 ----- -3.219 -2.028 ----- -0.431 RESID 97 (N): -2.926 0.159 -2.297 -4.213 -3.103 -0.157 RESID 98 (G): 7.390 ----- -2.565 -1.567 ----- 3.225 RESID 99 (Y): -1.659 0.298 -3.873 -3.428 -0.701 -0.238 RESID 100 (I): 3.653 0.308 -3.247 -3.087 -3.058 1.770 RESID 101 (S): 0.693 ----- -2.964 -3.882 -0.772 0.448 RESID 102 (A): -0.480 -0.141 -2.133 -2.107 -2.781 0.398 RESID 103 (A): -2.204 ----- -1.007 -2.605 -2.335 -0.219 RESID 104 (E): 1.457 ----- -2.348 -2.105 -2.950 0.063 RESID 105 (L): -0.463 -0.012 -2.305 -2.102 -7.450 0.688 RESID 106 (R): -1.109 ----- -1.801 -3.075 ----- 0.259 RESID 107 (H): 1.942 -0.089 -2.461 -2.938 ----- -0.041 RESID 108 (V): -1.199 -0.162 -2.750 -2.657 -2.293 0.583 RESID 109 (M): -1.559 0.160 -2.857 -3.143 -2.538 -0.231 RESID 110 (T): -0.721 -0.025 -0.852 -2.731 -2.381 0.119 RESID 111 (N): 3.772 0.038 -3.837 -2.417 -2.629 0.417 RESID 112 (L): 0.161 0.246 -2.210 -3.775 -3.200 0.503 RESID 113 (G): 2.705 ----- -0.523 -2.297 ----- 0.377 RESID 114 (E): 0.862 -0.266 -4.331 -3.366 -2.297 -0.754 RESID 115 (K): 4.398 0.208 -3.281 -5.482 -3.497 0.035 RESID 116 (L): 8.071 0.179 -1.369 -1.366 -1.864 0.404 RESID 117 (T): 3.374 0.201 -1.542 -3.889 -1.309 0.816 RESID 118 (D): 1.946 -0.449 -1.821 -0.806 -3.905 0.223 RESID 119 (E): -0.262 -0.365 -1.030 -1.333 -3.129 0.170 RESID 120 (E): 2.039 -0.055 -1.287 -2.797 -0.344 -1.111 RESID 121 (V): 5.644 -0.184 -3.021 -1.513 -3.044 0.303 RESID 122 (D): -1.867 0.041 -2.540 -2.402 -2.147 0.117 RESID 123 (E): 0.205 -0.109 -3.487 -1.728 -2.675 -0.094 RESID 124 (M): -1.645 -0.330 -2.201 -1.486 -1.893 -0.375 RESID 125 (I): 1.771 -0.299 -2.774 -2.274 -4.131 -0.421 RESID 126 (R): -1.328 -0.089 -1.352 -1.907 -3.094 0.678 RESID 127 (E): -2.651 -0.199 -3.198 -2.808 -2.814 -0.478 RESID 128 (A): -1.753 0.410 ----- -4.619 -0.232 -0.228 RESID 129 (D): -0.866 -0.141 -3.128 -1.864 -4.408 0.188 RESID 130 (I): 8.253 -0.205 -0.941 -0.320 -1.570 -0.024 RESID 131 (D): -5.541 0.083 -2.158 -5.145 -3.591 -0.517 RESID 132 (G): 0.082 ----- -2.263 -0.888 ----- -0.610 RESID 133 (D): 1.983 -0.094 -2.084 -2.740 -2.707 0.236 RESID 134 (G): 3.852 ----- -3.111 -2.934 ----- 1.892 RESID 135 (Q): -6.771 0.258 -1.597 -3.426 -2.178 -0.234 RESID 136 (V): 2.702 0.624 -1.683 -1.708 -3.138 0.625 RESID 137 (N): 6.033 -0.015 -2.774 -3.465 -6.178 1.648 RESID 138 (Y): -4.553 -1.017 -3.607 -2.988 ----- -0.818 RESID 139 (E): 2.098 -0.295 -1.145 -2.275 -2.156 -1.142 RESID 140 (E): 0.265 ----- -1.610 -2.204 -2.534 1.223 RESID 141 (F): 3.854 -0.171 -3.301 -3.151 -1.264 1.106 RESID 142 (V): 1.782 -0.393 -0.516 -2.007 ----- 0.997 RESID 143 (Q): 0.914 -0.215 -2.651 -1.519 ----- -0.019 RESID 144 (M): 0.700 -0.135 -1.327 -2.802 -3.155 -0.012 RESID 145 (M): -3.437 -0.197 0.124 -3.456 ----- -0.071 RESID 146 (T): -9.220 -0.143 -1.677 -2.742 -2.138 -0.842 RESID 147 (A): -3.101 0.263 -2.909 -4.126 -2.933 -0.362 DATA CS_STAT_INFO N RMS: 3.142 ppm Count: 143 Average Difference: -0.104 +/- 3.151 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 142 Average Difference: -0.025 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 2.521 ppm Count: 142 Average Difference: 2.349 +/- 0.919 ppm DATA CS_STAT_INFO CA RMS: 3.115 ppm Count: 146 Average Difference: 2.815 +/- 1.339 ppm DATA CS_STAT_INFO CB RMS: 2.868 ppm Count: 118 Average Difference: 2.629 +/- 1.151 ppm DATA CS_STAT_INFO HN RMS: 0.694 ppm Count: 144 Average Difference: -0.120 +/- 0.686 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (D): N 118.400 118.400 120.694 -2.294 RESID 2 (D): HA 4.614 4.614 4.736 -0.122 RESID 2 (D): C 173.000 173.000 176.476 -3.476 RESID 2 (D): CA 52.020 52.020 53.942 -1.922 RESID 2 (D): CB 38.820 38.820 41.326 -2.506 RESID 2 (D): H 8.311 8.311 8.476 -0.165 RESID 3 (Q): HA 4.354 4.354 4.235 0.119 RESID 3 (Q): C 173.000 173.000 175.982 -2.982 RESID 3 (Q): CA 52.910 52.910 56.433 -3.523 RESID 3 (Q): CB 27.150 27.150 29.565 -2.415 RESID 3 (Q): H 8.321 8.321 8.615 -0.294 RESID 4 (L): N 123.200 123.200 121.494 1.706 RESID 4 (L): HA 4.650 4.650 4.866 -0.216 RESID 4 (L): C 175.100 175.100 175.959 -0.859 RESID 4 (L): CA 51.790 51.790 54.209 -2.419 RESID 4 (L): CB 40.860 40.860 43.444 -2.584 RESID 4 (L): H 8.268 8.268 7.640 0.628 RESID 5 (T): N 113.000 113.000 115.964 -2.964 RESID 5 (T): HA 4.754 4.754 4.663 0.091 RESID 5 (T): C 172.800 172.800 174.789 -1.989 RESID 5 (T): CA 57.880 57.880 59.907 -2.027 RESID 5 (T): CB 68.480 68.480 71.965 -3.485 RESID 5 (T): H 8.682 8.682 8.452 0.230 RESID 6 (E): N 120.500 120.500 122.542 -2.042 RESID 6 (E): HA 3.963 3.963 4.013 -0.050 RESID 6 (E): C 176.800 176.800 178.312 -1.512 RESID 6 (E): CA 57.430 57.430 59.784 -2.354 RESID 6 (E): CB 26.520 26.520 29.719 -3.199 RESID 6 (E): H 8.990 8.990 8.995 -0.005 RESID 7 (E): N 119.600 119.600 118.887 0.713 RESID 7 (E): HA 4.069 4.069 3.965 0.104 RESID 7 (E): C 176.500 176.500 179.059 -2.559 RESID 7 (E): CA 57.380 57.380 59.428 -2.048 RESID 7 (E): CB 26.430 26.430 29.273 -2.844 RESID 7 (E): H 8.668 8.668 8.585 0.083 RESID 8 (Q): N 120.100 120.100 117.989 2.111 RESID 8 (Q): HA 3.869 3.869 4.048 -0.179 RESID 8 (Q): C 175.700 175.700 178.790 -3.090 RESID 8 (Q): CA 55.950 55.950 58.826 -2.876 RESID 8 (Q): CB 26.810 26.810 28.680 -1.870 RESID 8 (Q): H 7.721 7.721 7.594 0.127 RESID 9 (I): N 119.600 119.600 119.046 0.554 RESID 9 (I): HA 3.712 3.712 3.948 -0.236 RESID 9 (I): C 175.100 175.100 177.840 -2.740 RESID 9 (I): CA 63.530 63.530 64.298 -0.768 RESID 9 (I): CB 35.080 35.080 37.766 -2.686 RESID 9 (I): H 8.373 8.373 7.293 1.080 RESID 10 (A): N 121.300 121.300 122.262 -0.962 RESID 10 (A): C 178.400 178.400 179.264 -0.864 RESID 10 (A): CA 52.790 52.790 55.235 -2.445 RESID 10 (A): CB 15.360 15.360 17.915 -2.555 RESID 10 (A): H 7.984 7.984 8.269 -0.285 RESID 11 (E): N 119.500 119.500 119.230 0.270 RESID 11 (E): HA 4.147 4.147 3.858 0.289 RESID 11 (E): C 177.900 177.900 179.055 -1.155 RESID 11 (E): CA 56.670 56.670 59.167 -2.497 RESID 11 (E): CB 26.500 26.500 29.166 -2.666 RESID 11 (E): H 7.779 7.779 7.749 0.030 RESID 12 (F): N 120.200 120.200 118.147 2.053 RESID 12 (F): HA 5.020 5.020 4.310 0.710 RESID 12 (F): C 176.100 176.100 177.904 -1.804 RESID 12 (F): CA 56.610 56.610 61.097 -4.487 RESID 12 (F): CB 35.280 35.280 38.812 -3.532 RESID 12 (F): H 8.562 8.562 7.703 0.859 RESID 13 (K): N 123.500 123.500 120.064 3.436 RESID 13 (K): HA 3.989 3.989 4.072 -0.083 RESID 13 (K): C 176.700 176.700 179.118 -2.418 RESID 13 (K): CA 57.520 57.520 59.776 -2.256 RESID 13 (K): CB 29.310 29.310 32.399 -3.089 RESID 13 (K): H 9.161 9.161 7.537 1.624 RESID 14 (E): N 120.400 120.400 118.336 2.064 RESID 14 (E): HA 4.125 4.125 4.160 -0.035 RESID 14 (E): C 176.800 176.800 179.018 -2.218 RESID 14 (E): CA 56.730 56.730 58.814 -2.084 RESID 14 (E): CB 26.600 26.600 29.413 -2.813 RESID 14 (E): H 7.786 7.786 8.406 -0.620 RESID 15 (A): N 122.600 122.600 121.794 0.806 RESID 15 (A): HA 4.283 4.283 3.946 0.337 RESID 15 (A): C 176.400 176.400 179.194 -2.794 RESID 15 (A): CA 52.590 52.590 54.827 -2.237 RESID 15 (A): CB 15.540 15.540 18.095 -2.555 RESID 15 (A): H 7.981 7.981 8.022 -0.041 RESID 16 (F): N 119.400 119.400 118.093 1.307 RESID 16 (F): HA 3.206 3.206 4.496 -1.290 RESID 16 (F): C 174.600 174.600 177.361 -2.761 RESID 16 (F): CA 59.360 59.360 61.877 -2.517 RESID 16 (F): CB 37.040 37.040 39.331 -2.291 RESID 16 (F): H 8.796 8.796 7.704 1.092 RESID 17 (S): N 112.600 112.600 114.541 -1.941 RESID 17 (S): HA 4.028 4.028 4.369 -0.341 RESID 17 (S): C 172.400 172.400 175.910 -3.510 RESID 17 (S): CA 58.820 58.820 61.292 -2.472 RESID 17 (S): CB 60.680 60.680 63.351 -2.671 RESID 17 (S): H 7.898 7.898 7.923 -0.025 RESID 18 (L): N 121.000 121.000 123.828 -2.828 RESID 18 (L): HA 3.995 3.995 3.915 0.080 RESID 18 (L): C 175.300 175.300 177.651 -2.351 RESID 18 (L): CA 54.490 54.490 57.754 -3.264 RESID 18 (L): CB 38.870 38.870 41.406 -2.536 RESID 18 (L): H 7.426 7.426 7.353 0.073 RESID 19 (F): N 115.200 115.200 115.554 -0.354 RESID 19 (F): C 174.100 174.100 178.142 -4.042 RESID 19 (F): CA 56.640 56.640 61.540 -4.900 RESID 19 (F): CB 38.250 38.250 38.298 -0.048 RESID 19 (F): H 7.309 7.309 7.445 -0.136 RESID 20 (D): N 117.700 117.700 118.627 -0.927 RESID 20 (D): HA 4.540 4.540 4.552 -0.012 RESID 20 (D): C 174.500 174.500 178.202 -3.702 RESID 20 (D): CA 49.720 49.720 54.678 -4.958 RESID 20 (D): CB 36.200 36.200 40.883 -4.683 RESID 20 (D): H 7.814 7.814 7.780 0.034 RESID 21 (K): N 124.400 124.400 119.215 5.185 RESID 21 (K): HA 3.954 3.954 3.917 0.037 RESID 21 (K): C 175.500 175.500 177.668 -2.168 RESID 21 (K): CA 55.890 55.890 59.033 -3.143 RESID 21 (K): CB 30.060 30.060 32.269 -2.209 RESID 21 (K): H 7.652 7.652 7.765 -0.113 RESID 22 (D): N 113.900 113.900 117.036 -3.136 RESID 22 (D): HA 4.585 4.585 4.386 0.199 RESID 22 (D): C 175.000 175.000 177.090 -2.090 RESID 22 (D): CA 50.130 50.130 55.713 -5.583 RESID 22 (D): CB 36.910 36.910 40.963 -4.053 RESID 22 (D): H 8.056 8.056 7.730 0.326 RESID 23 (G): N 109.200 109.200 108.921 0.279 RESID 23 (G): C 172.300 172.300 173.723 -1.423 RESID 23 (G): CA 44.590 44.590 44.495 0.095 RESID 23 (G): H 7.660 7.660 7.662 -0.002 RESID 24 (D): N 118.600 118.600 118.035 0.565 RESID 24 (D): HA 4.617 4.617 4.551 0.066 RESID 24 (D): C 174.200 174.200 175.732 -1.532 RESID 24 (D): CA 49.970 49.970 55.312 -5.342 RESID 24 (D): CB 35.090 35.090 41.007 -5.917 RESID 24 (D): H 8.052 8.052 8.416 -0.364 RESID 25 (G): N 113.400 113.400 107.676 5.724 RESID 25 (G): C 170.600 170.600 173.126 -2.526 RESID 25 (G): CA 43.160 43.160 44.908 -1.748 RESID 25 (G): H 10.570 10.570 7.941 2.629 RESID 26 (T): N 109.100 109.100 117.453 -8.353 RESID 26 (T): HA 5.271 5.271 4.421 0.850 RESID 26 (T): C 170.200 170.200 172.674 -2.474 RESID 26 (T): CA 57.170 57.170 62.073 -4.903 RESID 26 (T): CB 69.920 69.920 72.434 -2.514 RESID 26 (T): H 7.661 7.661 8.124 -0.463 RESID 27 (I): N 127.100 127.100 127.070 0.030 RESID 27 (I): HA 4.971 4.971 4.620 0.351 RESID 27 (I): C 173.400 173.400 174.852 -1.452 RESID 27 (I): CA 57.820 57.820 59.982 -2.162 RESID 27 (I): CB 36.720 36.720 39.231 -2.511 RESID 27 (I): H 9.766 9.766 8.164 1.602 RESID 28 (T): N 116.500 116.500 117.521 -1.021 RESID 28 (T): HA 4.802 4.802 4.990 -0.188 RESID 28 (T): C 173.900 173.900 176.043 -2.143 RESID 28 (T): CA 56.980 56.980 59.462 -2.482 RESID 28 (T): CB 69.730 69.730 72.063 -2.333 RESID 28 (T): H 8.458 8.458 8.373 0.085 RESID 29 (T): N 112.900 112.900 112.914 -0.014 RESID 29 (T): HA 4.169 4.169 4.019 0.150 RESID 29 (T): C 174.500 174.500 176.430 -1.930 RESID 29 (T): CA 63.940 63.940 66.232 -2.292 RESID 29 (T): CB 65.170 65.170 68.562 -3.392 RESID 29 (T): H 9.066 9.066 8.734 0.332 RESID 30 (K): N 120.800 120.800 121.923 -1.123 RESID 30 (K): HA 4.111 4.111 3.991 0.120 RESID 30 (K): C 177.200 177.200 179.023 -1.823 RESID 30 (K): CA 56.530 56.530 59.411 -2.881 RESID 30 (K): CB 29.960 29.960 32.211 -2.251 RESID 30 (K): H 7.664 7.664 7.698 -0.034 RESID 31 (E): N 121.400 121.400 119.184 2.216 RESID 31 (E): HA 4.065 4.065 4.010 0.055 RESID 31 (E): C 176.500 176.500 179.192 -2.692 RESID 31 (E): CA 56.580 56.580 59.070 -2.490 RESID 31 (E): CB 27.160 27.160 29.752 -2.592 RESID 31 (E): H 7.635 7.635 7.466 0.169 RESID 32 (L): N 120.600 120.600 121.022 -0.422 RESID 32 (L): HA 4.082 4.082 4.333 -0.251 RESID 32 (L): C 176.300 176.300 178.936 -2.636 RESID 32 (L): CA 55.410 55.410 57.423 -2.014 RESID 32 (L): CB 39.970 39.970 41.866 -1.896 RESID 32 (L): H 8.699 8.699 7.705 0.994 RESID 33 (G): N 105.600 105.600 104.683 0.917 RESID 33 (G): C 172.500 172.500 176.058 -3.558 RESID 33 (G): CA 45.720 45.720 47.493 -1.773 RESID 33 (G): H 8.616 8.616 8.813 -0.197 RESID 34 (T): N 118.000 118.000 119.217 -1.217 RESID 34 (T): HA 3.913 3.913 3.981 -0.068 RESID 34 (T): C 174.500 174.500 176.373 -1.873 RESID 34 (T): CA 64.250 64.250 66.602 -2.352 RESID 34 (T): CB 66.100 66.100 68.591 -2.491 RESID 34 (T): H 7.867 7.867 7.328 0.539 RESID 35 (V): N 122.100 122.100 121.331 0.769 RESID 35 (V): HA 3.458 3.458 3.634 -0.176 RESID 35 (V): C 176.500 176.500 177.321 -0.821 RESID 35 (V): CA 63.630 63.630 65.969 -2.339 RESID 35 (V): CB 28.120 28.120 31.223 -3.103 RESID 35 (V): H 7.613 7.613 7.732 -0.119 RESID 36 (M): N 118.400 118.400 117.567 0.833 RESID 36 (M): HA 4.095 4.095 4.040 0.055 RESID 36 (M): C 176.500 176.500 177.797 -1.297 RESID 36 (M): CA 56.420 56.420 57.604 -1.184 RESID 36 (M): H 8.440 8.440 7.501 0.939 RESID 37 (R): N 119.000 119.000 118.132 0.868 RESID 37 (R): HA 4.801 4.801 4.037 0.764 RESID 37 (R): C 178.500 178.500 179.358 -0.858 RESID 37 (R): CA 56.420 56.420 59.320 -2.900 RESID 37 (R): H 8.474 8.474 8.065 0.409 RESID 38 (S): N 118.800 118.800 115.110 3.690 RESID 38 (S): HA 4.380 4.380 4.265 0.115 RESID 38 (S): C 172.200 172.200 175.627 -3.427 RESID 38 (S): CA 58.930 58.930 61.545 -2.615 RESID 38 (S): CB 60.200 60.200 62.792 -2.592 RESID 38 (S): H 7.899 7.899 8.009 -0.110 RESID 39 (L): N 120.600 120.600 118.232 2.368 RESID 39 (L): HA 4.495 4.495 4.623 -0.128 RESID 39 (L): C 174.800 174.800 177.583 -2.783 RESID 39 (L): CA 51.930 51.930 53.971 -2.041 RESID 39 (L): H 7.364 7.364 7.373 -0.009 RESID 40 (G): N 106.800 106.800 109.423 -2.623 RESID 40 (G): C 171.700 171.700 174.367 -2.667 RESID 40 (G): CA 42.970 42.970 46.632 -3.662 RESID 40 (G): H 7.862 7.862 8.008 -0.146 RESID 41 (Q): N 118.400 118.400 122.522 -4.122 RESID 41 (Q): HA 4.480 4.480 4.427 0.053 RESID 41 (Q): C 171.400 171.400 173.443 -2.043 RESID 41 (Q): CA 51.890 51.890 55.294 -3.404 RESID 41 (Q): CB 28.080 28.080 31.261 -3.181 RESID 41 (Q): H 7.788 7.788 8.571 -0.783 RESID 42 (N): N 116.300 116.300 123.080 -6.780 RESID 42 (N): HA 5.193 5.193 5.385 -0.192 RESID 42 (N): CA 48.620 48.620 49.589 -0.969 RESID 42 (N): H 8.665 8.665 8.178 0.487 RESID 43 (P): HA 4.735 4.735 4.086 0.649 RESID 43 (P): C 175.100 175.100 178.156 -3.056 RESID 43 (P): CA 59.780 59.780 65.552 -5.772 RESID 43 (P): CB 29.390 29.390 31.652 -2.262 RESID 44 (T): N 112.900 112.900 113.092 -0.192 RESID 44 (T): HA 4.707 4.707 3.958 0.749 RESID 44 (T): C 172.600 172.600 176.831 -4.231 RESID 44 (T): CA 57.830 57.830 66.651 -8.821 RESID 44 (T): CB 68.490 68.490 68.338 0.152 RESID 44 (T): H 8.702 8.702 7.888 0.814 RESID 45 (E): N 120.800 120.800 120.273 0.527 RESID 45 (E): HA 3.975 3.975 4.294 -0.319 RESID 45 (E): C 176.300 176.300 178.452 -2.152 RESID 45 (E): CA 57.460 57.460 58.386 -0.926 RESID 45 (E): CB 26.420 26.420 29.529 -3.109 RESID 45 (E): H 8.789 8.789 8.580 0.209 RESID 46 (A): N 120.700 120.700 123.786 -3.086 RESID 46 (A): HA 4.089 4.089 4.050 0.039 RESID 46 (A): C 177.700 177.700 179.740 -2.040 RESID 46 (A): CA 52.410 52.410 55.337 -2.927 RESID 46 (A): CB 15.650 15.650 17.919 -2.269 RESID 46 (A): H 8.241 8.241 8.271 -0.030 RESID 47 (E): N 118.900 118.900 118.081 0.819 RESID 47 (E): HA 4.002 4.002 4.145 -0.143 RESID 47 (E): C 177.500 177.500 179.255 -1.755 RESID 47 (E): CA 56.410 56.410 58.827 -2.417 RESID 47 (E): CB 27.060 27.060 29.672 -2.612 RESID 47 (E): H 7.682 7.682 7.882 -0.200 RESID 48 (L): N 120.600 120.600 120.307 0.293 RESID 48 (L): HA 4.061 4.061 4.010 0.051 RESID 48 (L): C 175.900 175.900 178.795 -2.895 RESID 48 (L): CA 55.270 55.270 57.069 -1.799 RESID 48 (L): CB 39.740 39.740 41.691 -1.951 RESID 48 (L): H 8.169 8.169 7.479 0.690 RESID 49 (Q): N 118.200 118.200 119.543 -1.343 RESID 49 (Q): HA 3.827 3.827 3.831 -0.004 RESID 49 (Q): C 175.900 175.900 177.557 -1.657 RESID 49 (Q): CA 55.970 55.970 59.233 -3.263 RESID 49 (Q): CB 25.520 25.520 27.758 -2.238 RESID 49 (Q): H 8.179 8.179 8.692 -0.513 RESID 50 (D): N 119.900 119.900 118.813 1.087 RESID 50 (D): HA 4.383 4.383 4.411 -0.028 RESID 50 (D): C 175.900 175.900 178.643 -2.743 RESID 50 (D): CA 54.950 54.950 57.083 -2.133 RESID 50 (D): CB 37.790 37.790 40.232 -2.442 RESID 50 (D): H 8.037 8.037 7.846 0.191 RESID 51 (M): N 119.300 119.300 119.905 -0.605 RESID 51 (M): HA 4.028 4.028 4.163 -0.135 RESID 51 (M): C 176.200 176.200 178.484 -2.284 RESID 51 (M): CA 56.710 56.710 58.672 -1.962 RESID 51 (M): CB 30.570 30.570 32.695 -2.125 RESID 51 (M): H 7.855 7.855 7.280 0.575 RESID 52 (I): N 118.200 118.200 119.663 -1.463 RESID 52 (I): HA 3.489 3.489 3.489 0.000 RESID 52 (I): C 175.100 175.100 177.968 -2.868 RESID 52 (I): CA 62.220 62.220 65.693 -3.473 RESID 52 (I): CB 39.330 39.330 37.595 1.735 RESID 52 (I): H 7.701 7.701 8.852 -1.151 RESID 53 (N): N 117.700 117.700 117.537 0.163 RESID 53 (N): HA 4.361 4.361 4.402 -0.041 RESID 53 (N): C 174.800 174.800 177.705 -2.905 RESID 53 (N): CA 53.290 53.290 55.951 -2.661 RESID 53 (N): CB 35.440 35.440 37.797 -2.357 RESID 53 (N): H 8.529 8.529 7.927 0.602 RESID 54 (E): N 116.400 116.400 120.610 -4.210 RESID 54 (E): HA 4.021 4.021 4.058 -0.037 RESID 54 (E): C 175.000 175.000 179.006 -4.006 RESID 54 (E): CA 56.240 56.240 59.415 -3.175 RESID 54 (E): CB 27.830 27.830 29.738 -1.908 RESID 54 (E): H 7.573 7.573 7.978 -0.405 RESID 55 (V): N 108.400 108.400 118.679 -10.279 RESID 55 (V): HA 4.446 4.446 3.866 0.580 RESID 55 (V): C 173.100 173.100 177.601 -4.501 RESID 55 (V): CA 58.090 58.090 65.174 -7.084 RESID 55 (V): H 7.204 7.204 7.736 -0.532 RESID 56 (D): N 126.900 126.900 119.426 7.474 RESID 56 (D): HA 4.638 4.638 4.525 0.113 RESID 56 (D): CA 51.050 51.050 54.961 -3.911 RESID 56 (D): CB 37.480 37.480 40.930 -3.450 RESID 56 (D): H 7.649 7.649 8.199 -0.550 RESID 57 (A): N 131.900 131.900 121.145 10.755 RESID 57 (A): HA 4.182 4.182 4.187 -0.005 RESID 57 (A): C 176.000 176.000 177.722 -1.722 RESID 57 (A): CA 51.690 51.690 53.231 -1.541 RESID 57 (A): CB 16.900 16.900 18.106 -1.206 RESID 57 (A): H 8.458 8.458 7.914 0.544 RESID 58 (D): N 113.800 113.800 118.556 -4.756 RESID 58 (D): HA 4.611 4.611 4.417 0.194 RESID 58 (D): C 175.200 175.200 177.097 -1.897 RESID 58 (D): CA 50.040 50.040 55.472 -5.432 RESID 58 (D): CB 37.200 37.200 40.688 -3.488 RESID 58 (D): H 8.125 8.125 7.657 0.468 RESID 59 (G): N 108.400 108.400 105.969 2.431 RESID 59 (G): C 172.500 172.500 173.382 -0.882 RESID 59 (G): CA 44.660 44.660 45.205 -0.545 RESID 59 (G): H 7.550 7.550 7.793 -0.243 RESID 60 (N): N 120.600 120.600 116.740 3.860 RESID 60 (N): HA 4.487 4.487 4.707 -0.220 RESID 60 (N): C 174.800 174.800 174.773 0.027 RESID 60 (N): CA 51.180 51.180 52.704 -1.524 RESID 60 (N): CB 37.840 37.840 39.141 -1.301 RESID 60 (N): H 8.356 8.356 8.181 0.175 RESID 61 (G): N 113.300 113.300 106.375 6.925 RESID 61 (G): C 171.100 171.100 173.806 -2.706 RESID 61 (G): CA 42.830 42.830 45.752 -2.922 RESID 61 (G): H 10.610 10.610 8.725 1.885 RESID 62 (T): N 112.900 112.900 112.066 0.834 RESID 62 (T): HA 4.756 4.756 4.994 -0.238 RESID 62 (T): C 170.500 170.500 173.312 -2.812 RESID 62 (T): CA 57.050 57.050 59.751 -2.701 RESID 62 (T): CB 69.100 69.100 72.163 -3.063 RESID 62 (T): H 8.111 8.111 7.746 0.365 RESID 63 (I): N 123.900 123.900 123.546 0.354 RESID 63 (I): HA 5.152 5.152 4.328 0.824 RESID 63 (I): C 172.900 172.900 174.389 -1.489 RESID 63 (I): CA 57.360 57.360 60.315 -2.955 RESID 63 (I): CB 36.860 36.860 41.610 -4.750 RESID 63 (I): H 8.905 8.905 8.974 -0.069 RESID 64 (D): N 128.200 128.200 126.309 1.891 RESID 64 (D): HA 5.342 5.342 4.687 0.655 RESID 64 (D): C 173.700 173.700 176.962 -3.262 RESID 64 (D): CA 49.470 49.470 54.758 -5.288 RESID 64 (D): CB 39.650 39.650 41.685 -2.035 RESID 64 (D): H 8.778 8.778 8.643 0.135 RESID 65 (F): N 118.700 118.700 120.489 -1.789 RESID 65 (F): CA 61.020 61.020 63.226 -2.206 RESID 65 (F): H 8.903 8.903 8.997 -0.094 RESID 66 (P): C 177.400 177.400 178.884 -1.484 RESID 66 (P): CA 63.960 63.960 66.160 -2.200 RESID 66 (P): CB 28.060 28.060 31.412 -3.352 RESID 67 (E): N 117.600 117.600 116.882 0.718 RESID 67 (E): C 176.100 176.100 178.611 -2.511 RESID 67 (E): CA 56.070 56.070 58.319 -2.249 RESID 67 (E): CB 26.750 26.750 29.317 -2.567 RESID 67 (E): H 7.894 7.894 8.690 -0.796 RESID 68 (F): N 123.500 123.500 123.013 0.487 RESID 68 (F): C 174.400 174.400 176.590 -2.190 RESID 68 (F): CA 58.610 58.610 61.701 -3.091 RESID 68 (F): CB 37.520 37.520 38.928 -1.408 RESID 68 (F): H 8.826 8.826 8.044 0.782 RESID 69 (L): N 119.000 119.000 118.117 0.883 RESID 69 (L): HA 3.334 3.334 3.786 -0.452 RESID 69 (L): C 176.600 176.600 179.083 -2.483 RESID 69 (L): CA 55.350 55.350 58.207 -2.857 RESID 69 (L): CB 38.180 38.180 41.541 -3.361 RESID 69 (L): H 8.321 8.321 8.184 0.137 RESID 70 (T): N 115.500 115.500 115.345 0.155 RESID 70 (T): HA 4.317 4.317 3.911 0.406 RESID 70 (T): C 173.400 173.400 176.262 -2.862 RESID 70 (T): CA 63.720 63.720 66.766 -3.046 RESID 70 (T): CB 65.630 65.630 68.521 -2.891 RESID 70 (T): H 7.476 7.476 7.593 -0.117 RESID 71 (M): N 121.700 121.700 121.521 0.179 RESID 71 (M): HA 3.758 3.758 3.990 -0.232 RESID 71 (M): C 175.600 175.600 177.766 -2.166 RESID 71 (M): CA 56.370 56.370 59.344 -2.974 RESID 71 (M): CB 30.590 30.590 32.593 -2.003 RESID 71 (M): H 7.774 7.774 8.356 -0.582 RESID 72 (M): N 116.900 116.900 117.100 -0.200 RESID 72 (M): HA 3.993 3.993 3.998 -0.005 RESID 72 (M): C 175.900 175.900 178.432 -2.532 RESID 72 (M): CA 53.200 53.200 57.138 -3.938 RESID 72 (M): CB 28.520 28.520 30.776 -2.256 RESID 72 (M): H 8.082 8.082 8.126 -0.044 RESID 73 (A): N 122.300 122.300 123.272 -0.972 RESID 73 (A): HA 4.074 4.074 3.949 0.125 RESID 73 (A): C 177.200 177.200 179.309 -2.109 RESID 73 (A): CA 51.970 51.970 55.093 -3.123 RESID 73 (A): CB 15.740 15.740 18.385 -2.645 RESID 73 (A): H 8.149 8.149 8.227 -0.078 RESID 74 (R): N 116.600 116.600 117.084 -0.484 RESID 74 (R): C 175.200 175.200 178.661 -3.461 RESID 74 (R): CA 55.560 55.560 58.782 -3.223 RESID 74 (R): CB 27.650 27.650 30.243 -2.593 RESID 74 (R): H 7.564 7.564 7.823 -0.259 RESID 75 (K): N 118.800 118.800 117.258 1.542 RESID 75 (K): HA 4.195 4.195 4.148 0.047 RESID 75 (K): C 175.100 175.100 177.561 -2.461 RESID 75 (K): CA 54.730 54.730 57.660 -2.930 RESID 75 (K): H 7.668 7.668 8.063 -0.395 RESID 76 (M): N 118.300 118.300 118.250 0.050 RESID 76 (M): HA 4.331 4.331 4.577 -0.246 RESID 76 (M): C 173.900 173.900 174.750 -0.850 RESID 76 (M): CA 54.010 54.010 52.817 1.193 RESID 76 (M): H 7.861 7.861 8.220 -0.359 RESID 77 (K): N 120.200 120.200 124.051 -3.851 RESID 77 (K): HA 4.298 4.298 4.316 -0.018 RESID 77 (K): C 173.800 173.800 176.939 -3.139 RESID 77 (K): CA 54.070 54.070 56.122 -2.052 RESID 77 (K): CB 30.370 30.370 33.635 -3.265 RESID 77 (K): H 7.797 7.797 8.429 -0.632 RESID 78 (D): N 121.400 121.400 124.343 -2.943 RESID 78 (D): HA 4.673 4.673 4.391 0.282 RESID 78 (D): C 173.900 173.900 177.576 -3.676 RESID 78 (D): CA 51.900 51.900 55.171 -3.271 RESID 78 (D): CB 38.510 38.510 41.464 -2.954 RESID 78 (D): H 8.191 8.191 8.614 -0.423 RESID 79 (T): N 114.600 114.600 109.725 4.875 RESID 79 (T): HA 4.263 4.263 4.089 0.174 RESID 79 (T): C 171.900 171.900 175.445 -3.545 RESID 79 (T): CA 59.510 59.510 65.028 -5.518 RESID 79 (T): CB 67.090 67.090 68.704 -1.614 RESID 79 (T): H 8.063 8.063 8.379 -0.316 RESID 80 (D): N 123.100 123.100 122.390 0.710 RESID 80 (D): HA 4.712 4.712 4.551 0.161 RESID 80 (D): C 173.900 173.900 178.193 -4.293 RESID 80 (D): CA 51.900 51.900 56.508 -4.608 RESID 80 (D): CB 38.670 38.670 39.528 -0.858 RESID 80 (D): H 8.423 8.423 8.652 -0.229 RESID 81 (S): N 116.900 116.900 115.829 1.071 RESID 81 (S): HA 4.498 4.498 4.183 0.315 RESID 81 (S): C 172.700 172.700 175.771 -3.071 RESID 81 (S): CA 56.360 56.360 60.869 -4.509 RESID 81 (S): CB 61.310 61.310 62.727 -1.417 RESID 81 (S): H 8.357 8.357 7.706 0.651 RESID 82 (E): N 122.800 122.800 122.752 0.048 RESID 82 (E): HA 4.128 4.128 3.811 0.317 RESID 82 (E): C 175.300 175.300 178.603 -3.303 RESID 82 (E): CA 56.270 56.270 59.708 -3.438 RESID 82 (E): CB 26.750 26.750 29.471 -2.721 RESID 82 (E): H 8.532 8.532 7.813 0.719 RESID 83 (E): N 119.400 119.400 117.233 2.167 RESID 83 (E): HA 4.034 4.034 4.137 -0.103 RESID 83 (E): C 176.000 176.000 179.000 -3.000 RESID 83 (E): CA 57.070 57.070 58.891 -1.821 RESID 83 (E): H 8.365 8.365 7.698 0.667 RESID 84 (E): N 118.700 118.700 119.513 -0.813 RESID 84 (E): HA 4.147 4.147 4.124 0.023 RESID 84 (E): C 177.000 177.000 179.358 -2.358 RESID 84 (E): CA 56.670 56.670 58.645 -1.975 RESID 84 (E): CB 26.800 26.800 29.594 -2.794 RESID 84 (E): H 8.073 8.073 7.481 0.592 RESID 85 (I): N 122.200 122.200 119.530 2.670 RESID 85 (I): HA 3.994 3.994 3.631 0.363 RESID 85 (I): C 175.300 175.300 177.637 -2.337 RESID 85 (I): CA 62.130 62.130 63.906 -1.776 RESID 85 (I): CB 34.500 34.500 37.323 -2.823 RESID 85 (I): H 8.043 8.043 8.762 -0.719 RESID 86 (R): N 121.700 121.700 120.080 1.620 RESID 86 (R): C 176.700 176.700 178.961 -2.261 RESID 86 (R): CA 57.360 57.360 59.879 -2.519 RESID 86 (R): CB 27.050 27.050 29.746 -2.696 RESID 86 (R): H 8.415 8.415 7.774 0.641 RESID 87 (E): N 118.600 118.600 119.630 -1.030 RESID 87 (E): HA 4.109 4.109 4.158 -0.049 RESID 87 (E): C 175.900 175.900 177.791 -1.891 RESID 87 (E): CA 56.430 56.430 58.867 -2.438 RESID 87 (E): CB 26.550 26.550 29.320 -2.770 RESID 87 (E): H 8.056 8.056 7.834 0.222 RESID 88 (A): N 122.000 122.000 120.891 1.109 RESID 88 (A): HA 4.218 4.218 4.219 -0.001 RESID 88 (A): C 176.600 176.600 179.136 -2.536 RESID 88 (A): CA 52.450 52.450 54.053 -1.603 RESID 88 (A): CB 15.300 15.300 18.053 -2.753 RESID 88 (A): H 7.934 7.934 7.477 0.457 RESID 89 (F): N 118.900 118.900 120.680 -1.780 RESID 89 (F): HA 3.151 3.151 4.202 -1.051 RESID 89 (F): C 173.800 173.800 177.287 -3.487 RESID 89 (F): CA 59.500 59.500 61.691 -2.191 RESID 89 (F): CB 36.370 36.370 39.076 -2.706 RESID 89 (F): H 8.537 8.537 7.864 0.673 RESID 90 (R): N 115.600 115.600 118.835 -3.235 RESID 90 (R): HA 3.864 3.864 3.726 0.138 RESID 90 (R): C 175.500 175.500 177.956 -2.456 RESID 90 (R): CA 56.110 56.110 59.266 -3.155 RESID 90 (R): CB 27.650 27.650 30.109 -2.459 RESID 90 (R): H 7.656 7.656 7.835 -0.179 RESID 91 (V): N 118.300 118.300 118.064 0.236 RESID 91 (V): HA 3.487 3.487 3.771 -0.284 RESID 91 (V): C 174.700 174.700 178.382 -3.682 RESID 91 (V): CA 63.010 63.010 65.931 -2.921 RESID 91 (V): H 7.496 7.496 7.419 0.077 RESID 92 (F): N 116.300 116.300 119.402 -3.102 RESID 92 (F): C 174.300 174.300 176.038 -1.738 RESID 92 (F): CA 57.410 57.410 60.854 -3.444 RESID 92 (F): CB 37.620 37.620 39.612 -1.992 RESID 92 (F): H 7.460 7.460 8.631 -1.171 RESID 93 (D): N 116.900 116.900 117.976 -1.076 RESID 93 (D): HA 4.504 4.504 4.722 -0.218 RESID 93 (D): C 174.900 174.900 175.671 -0.771 RESID 93 (D): CA 49.540 49.540 52.543 -3.003 RESID 93 (D): H 7.821 7.821 8.120 -0.299 RESID 94 (K): N 125.900 125.900 123.791 2.109 RESID 94 (K): HA 3.888 3.888 4.108 -0.220 RESID 94 (K): C 175.700 175.700 177.516 -1.816 RESID 94 (K): CA 56.410 56.410 58.451 -2.041 RESID 94 (K): CB 30.170 30.170 32.647 -2.477 RESID 94 (K): H 7.689 7.689 8.236 -0.547 RESID 95 (D): N 114.000 114.000 116.992 -2.992 RESID 95 (D): HA 4.554 4.554 4.378 0.176 RESID 95 (D): C 175.100 175.100 177.911 -2.811 RESID 95 (D): CA 50.320 50.320 55.549 -5.229 RESID 95 (D): CB 36.990 36.990 40.128 -3.138 RESID 95 (D): H 8.179 8.179 8.204 -0.025 RESID 96 (G): N 109.300 109.300 109.864 -0.564 RESID 96 (G): C 172.500 172.500 175.638 -3.138 RESID 96 (G): CA 44.500 44.500 46.644 -2.144 RESID 96 (G): H 7.765 7.765 8.407 -0.642 RESID 97 (N): N 119.600 119.600 122.972 -3.372 RESID 97 (N): HA 4.644 4.644 4.604 0.040 RESID 97 (N): C 173.400 173.400 174.935 -1.535 RESID 97 (N): CA 50.070 50.070 54.035 -3.965 RESID 97 (N): CB 35.520 35.520 38.929 -3.409 RESID 97 (N): H 8.302 8.302 8.547 -0.245 RESID 98 (G): N 113.000 113.000 105.484 7.516 RESID 98 (G): C 169.800 169.800 171.957 -2.157 RESID 98 (G): CA 42.510 42.510 43.538 -1.028 RESID 98 (G): H 10.620 10.620 7.390 3.230 RESID 99 (Y): N 115.900 115.900 117.133 -1.233 RESID 99 (Y): HA 5.036 5.036 4.837 0.199 RESID 99 (Y): C 171.900 171.900 175.694 -3.794 RESID 99 (Y): CA 53.390 53.390 56.174 -2.784 RESID 99 (Y): CB 40.530 40.530 40.776 -0.246 RESID 99 (Y): H 7.597 7.597 7.732 -0.135 RESID 100 (I): N 127.400 127.400 122.877 4.523 RESID 100 (I): HA 4.779 4.779 4.232 0.547 RESID 100 (I): C 172.900 172.900 176.498 -3.598 RESID 100 (I): CA 57.660 57.660 61.643 -3.983 RESID 100 (I): CB 35.950 35.950 38.531 -2.581 RESID 100 (I): H 10.120 10.120 8.388 1.732 RESID 101 (S): N 123.800 123.800 123.013 0.787 RESID 101 (S): C 172.600 172.600 175.765 -3.165 RESID 101 (S): CA 53.180 53.180 56.819 -3.639 RESID 101 (S): CB 63.970 63.970 65.589 -1.619 RESID 101 (S): H 8.944 8.944 8.201 0.743 RESID 102 (A): N 122.900 122.900 124.044 -1.144 RESID 102 (A): HA 3.914 3.914 4.055 -0.141 RESID 102 (A): C 176.700 176.700 179.060 -2.360 RESID 102 (A): CA 53.300 53.300 55.276 -1.976 RESID 102 (A): CB 15.450 15.450 18.242 -2.792 RESID 102 (A): H 9.178 9.178 9.067 0.111 RESID 103 (A): N 118.400 118.400 121.817 -3.417 RESID 103 (A): C 178.700 178.700 179.862 -1.162 RESID 103 (A): CA 52.550 52.550 54.883 -2.333 RESID 103 (A): CB 15.880 15.880 18.313 -2.433 RESID 103 (A): H 8.205 8.205 7.855 0.350 RESID 104 (E): N 119.700 119.700 118.565 1.135 RESID 104 (E): C 176.600 176.600 178.995 -2.395 RESID 104 (E): CA 56.640 56.640 58.909 -2.269 RESID 104 (E): CB 26.640 26.640 29.637 -2.997 RESID 104 (E): H 7.835 7.835 7.722 0.113 RESID 105 (L): N 121.000 121.000 121.260 -0.260 RESID 105 (L): HA 4.099 4.099 4.053 0.046 RESID 105 (L): C 175.800 175.800 178.110 -2.310 RESID 105 (L): CA 55.660 55.660 57.903 -2.243 RESID 105 (L): CB 34.560 34.560 41.947 -7.387 RESID 105 (L): H 8.571 8.571 8.211 0.360 RESID 106 (R): N 117.500 117.500 118.816 -1.316 RESID 106 (R): C 176.000 176.000 178.092 -2.092 RESID 106 (R): CA 57.230 57.230 60.097 -2.867 RESID 106 (R): H 8.522 8.522 7.891 0.631 RESID 107 (H): N 119.000 119.000 118.060 0.940 RESID 107 (H): HA 4.286 4.286 4.320 -0.034 RESID 107 (H): C 174.900 174.900 177.598 -2.698 RESID 107 (H): CA 57.090 57.090 59.704 -2.614 RESID 107 (H): H 7.889 7.889 7.744 0.145 RESID 108 (V): N 118.900 118.900 119.679 -0.779 RESID 108 (V): HA 3.485 3.485 3.647 -0.162 RESID 108 (V): C 175.400 175.400 178.153 -2.753 RESID 108 (V): CA 63.520 63.520 66.422 -2.902 RESID 108 (V): CB 29.200 29.200 31.454 -2.254 RESID 108 (V): H 7.958 7.958 7.504 0.454 RESID 109 (M): N 116.400 116.400 118.156 -1.756 RESID 109 (M): HA 4.331 4.331 4.213 0.118 RESID 109 (M): C 176.000 176.000 178.786 -2.786 RESID 109 (M): CA 54.910 54.910 57.766 -2.856 RESID 109 (M): CB 28.750 28.750 31.212 -2.462 RESID 109 (M): H 8.247 8.247 8.474 -0.227 RESID 110 (T): N 114.900 114.900 115.593 -0.693 RESID 110 (T): HA 4.152 4.152 4.240 -0.088 RESID 110 (T): C 175.000 175.000 175.964 -0.964 RESID 110 (T): CA 63.270 63.270 65.859 -2.589 RESID 110 (T): CB 66.230 66.230 68.387 -2.157 RESID 110 (T): H 8.125 8.125 8.193 -0.068 RESID 111 (N): N 122.200 122.200 117.914 4.286 RESID 111 (N): HA 4.437 4.437 4.457 -0.020 RESID 111 (N): C 173.700 173.700 177.589 -3.889 RESID 111 (N): CA 53.070 53.070 55.241 -2.171 RESID 111 (N): CB 35.820 35.820 38.460 -2.640 RESID 111 (N): H 7.867 7.867 7.493 0.374 RESID 112 (L): N 119.100 119.100 119.102 -0.002 RESID 112 (L): HA 4.333 4.333 4.102 0.231 RESID 112 (L): C 174.700 174.700 176.906 -2.206 RESID 112 (L): CA 52.760 52.760 56.563 -3.803 RESID 112 (L): CB 39.450 39.450 42.699 -3.249 RESID 112 (L): H 7.850 7.850 7.301 0.549 RESID 113 (G): N 106.800 106.800 103.985 2.815 RESID 113 (G): C 171.700 171.700 172.171 -0.471 RESID 113 (G): CA 42.790 42.790 45.061 -2.271 RESID 113 (G): H 7.830 7.830 7.471 0.359 RESID 114 (E): N 120.600 120.600 119.212 1.388 RESID 114 (E): HA 4.400 4.400 4.650 -0.250 RESID 114 (E): C 172.800 172.800 177.181 -4.381 RESID 114 (E): CA 52.670 52.670 56.070 -3.400 RESID 114 (E): CB 27.960 27.960 30.518 -2.558 RESID 114 (E): H 7.914 7.914 8.683 -0.769 RESID 115 (K): N 124.000 124.000 120.100 3.900 RESID 115 (K): HA 4.357 4.357 4.144 0.213 RESID 115 (K): C 173.000 173.000 176.625 -3.625 RESID 115 (K): CA 53.020 53.020 58.328 -5.308 RESID 115 (K): CB 29.410 29.410 32.737 -3.327 RESID 115 (K): H 8.505 8.505 8.414 0.091 RESID 116 (L): N 125.000 125.000 117.200 7.800 RESID 116 (L): HA 4.759 4.759 4.658 0.101 RESID 116 (L): C 175.300 175.300 176.808 -1.508 RESID 116 (L): CA 51.420 51.420 53.212 -1.792 RESID 116 (L): CB 42.110 42.110 43.688 -1.578 RESID 116 (L): H 8.076 8.076 7.701 0.375 RESID 117 (T): N 114.500 114.500 109.922 4.578 RESID 117 (T): HA 4.453 4.453 4.271 0.182 RESID 117 (T): C 172.800 172.800 174.270 -1.470 RESID 117 (T): CA 57.970 57.970 61.668 -3.698 RESID 117 (T): CB 68.610 68.610 69.956 -1.346 RESID 117 (T): H 9.116 9.116 8.216 0.900 RESID 118 (D): N 121.000 121.000 119.486 1.514 RESID 118 (D): HA 4.196 4.196 4.622 -0.426 RESID 118 (D): C 175.900 175.900 177.681 -1.781 RESID 118 (D): CA 55.360 55.360 56.609 -1.249 RESID 118 (D): CB 37.110 37.110 40.959 -3.849 RESID 118 (D): H 8.847 8.847 8.664 0.183 RESID 119 (E): N 119.100 119.100 119.679 -0.579 RESID 119 (E): HA 4.070 4.070 4.418 -0.348 RESID 119 (E): C 176.500 176.500 177.539 -1.039 RESID 119 (E): CA 57.280 57.280 58.721 -1.441 RESID 119 (E): CB 26.430 26.430 29.593 -3.163 RESID 119 (E): H 8.626 8.626 8.477 0.149 RESID 120 (E): N 120.500 120.500 118.538 1.962 RESID 120 (E): HA 3.990 3.990 4.063 -0.073 RESID 120 (E): C 177.400 177.400 178.687 -1.287 RESID 120 (E): CA 56.590 56.590 59.401 -2.811 RESID 120 (E): CB 27.790 27.790 28.111 -0.321 RESID 120 (E): H 7.724 7.724 8.892 -1.168 RESID 121 (V): N 121.100 121.100 115.278 5.822 RESID 121 (V): HA 3.587 3.587 3.836 -0.249 RESID 121 (V): C 174.600 174.600 177.604 -3.004 RESID 121 (V): CA 64.310 64.310 65.387 -1.077 RESID 121 (V): CB 28.380 28.380 31.058 -2.678 RESID 121 (V): H 8.062 8.062 7.860 0.202 RESID 122 (D): N 119.600 119.600 121.375 -1.775 RESID 122 (D): HA 4.309 4.309 4.348 -0.039 RESID 122 (D): C 176.500 176.500 178.074 -1.574 RESID 122 (D): CA 55.000 55.000 57.267 -2.267 RESID 122 (D): CB 37.900 37.900 40.295 -2.395 RESID 122 (D): H 8.007 8.007 7.925 0.082 RESID 123 (E): N 119.300 119.300 117.408 1.892 RESID 123 (E): HA 3.998 3.998 4.290 -0.292 RESID 123 (E): C 175.400 175.400 178.257 -2.857 RESID 123 (E): CA 56.660 56.660 57.835 -1.175 RESID 123 (E): CB 26.790 26.790 30.384 -3.594 RESID 123 (E): H 7.967 7.967 8.247 -0.280 RESID 124 (M): N 119.600 119.600 120.703 -1.103 RESID 124 (M): HA 4.033 4.033 4.191 -0.158 RESID 124 (M): C 176.500 176.500 178.358 -1.858 RESID 124 (M): CA 56.970 56.970 58.237 -1.268 RESID 124 (M): CB 30.470 30.470 32.500 -2.030 RESID 124 (M): H 7.789 7.789 8.389 -0.600 RESID 125 (I): N 118.500 118.500 116.727 1.773 RESID 125 (I): HA 3.499 3.499 3.759 -0.260 RESID 125 (I): C 174.600 174.600 177.457 -2.857 RESID 125 (I): CA 61.190 61.190 63.672 -2.482 RESID 125 (I): CB 33.510 33.510 37.437 -3.927 RESID 125 (I): H 7.940 7.940 7.975 -0.035 RESID 126 (R): N 118.300 118.300 119.737 -1.437 RESID 126 (R): HA 4.008 4.008 4.059 -0.051 RESID 126 (R): C 176.800 176.800 178.329 -1.529 RESID 126 (R): CA 57.100 57.100 59.416 -2.316 RESID 126 (R): CB 27.570 27.570 30.388 -2.818 RESID 126 (R): H 8.168 8.168 7.336 0.832 RESID 127 (E): N 116.300 116.300 119.399 -3.099 RESID 127 (E): HA 3.983 3.983 4.207 -0.224 RESID 127 (E): C 174.700 174.700 177.479 -2.779 RESID 127 (E): CA 55.880 55.880 58.202 -2.322 RESID 127 (E): CB 26.940 26.940 29.574 -2.634 RESID 127 (E): H 7.918 7.918 7.817 0.101 RESID 128 (A): N 119.100 119.100 120.278 -1.178 RESID 128 (A): HA 4.418 4.418 4.171 0.247 RESID 128 (A): CA 49.510 49.510 53.750 -4.240 RESID 128 (A): CB 18.740 18.740 18.853 -0.113 RESID 128 (A): H 7.354 7.354 7.602 -0.248 RESID 129 (D): N 117.400 117.400 117.461 -0.061 RESID 129 (D): HA 4.502 4.502 4.643 -0.141 RESID 129 (D): C 173.400 173.400 177.131 -3.731 RESID 129 (D): CA 51.410 51.410 53.025 -1.615 RESID 129 (D): CB 37.700 37.700 42.038 -4.338 RESID 129 (D): H 7.871 7.871 7.664 0.207 RESID 130 (I): N 128.000 128.000 121.660 6.340 RESID 130 (I): HA 3.917 3.917 3.919 -0.002 RESID 130 (I): C 175.300 175.300 176.715 -1.415 RESID 130 (I): CA 60.710 60.710 62.916 -2.205 RESID 130 (I): CB 35.810 35.810 37.497 -1.687 RESID 130 (I): H 8.384 8.384 8.481 -0.097 RESID 131 (D): N 116.800 116.800 119.969 -3.169 RESID 131 (D): HA 4.550 4.550 4.474 0.076 RESID 131 (D): C 175.600 175.600 177.555 -1.955 RESID 131 (D): CA 51.220 51.220 55.842 -4.622 RESID 131 (D): CB 37.230 37.230 41.293 -4.063 RESID 131 (D): H 8.281 8.281 7.938 0.343 RESID 132 (G): N 108.500 108.500 107.437 1.063 RESID 132 (G): C 172.600 172.600 175.155 -2.555 RESID 132 (G): CA 44.850 44.850 46.061 -1.211 RESID 132 (G): H 7.575 7.575 8.261 -0.686 RESID 133 (D): N 120.800 120.800 119.483 1.317 RESID 133 (D): HA 4.464 4.464 4.583 -0.119 RESID 133 (D): C 174.900 174.900 177.124 -2.224 RESID 133 (D): CA 50.990 50.990 53.023 -2.033 RESID 133 (D): CB 37.590 37.590 40.925 -3.336 RESID 133 (D): H 8.326 8.326 7.739 0.587 RESID 134 (G): N 112.900 112.900 109.441 3.459 RESID 134 (G): C 170.200 170.200 172.507 -2.307 RESID 134 (G): CA 43.050 43.050 45.547 -2.498 RESID 134 (G): H 10.310 10.310 7.818 2.492 RESID 135 (Q): N 115.400 115.400 120.744 -5.344 RESID 135 (Q): HA 4.860 4.860 5.211 -0.351 RESID 135 (Q): C 172.100 172.100 173.637 -1.537 RESID 135 (Q): CA 50.530 50.530 54.180 -3.650 RESID 135 (Q): CB 30.020 30.020 32.885 -2.865 RESID 135 (Q): H 7.937 7.937 8.052 -0.115 RESID 136 (V): N 125.500 125.500 122.537 2.963 RESID 136 (V): HA 5.190 5.190 4.659 0.531 RESID 136 (V): C 173.200 173.200 174.478 -1.278 RESID 136 (V): CA 59.100 59.100 60.599 -1.499 RESID 136 (V): CB 30.920 30.920 34.801 -3.881 RESID 136 (V): H 9.112 9.112 8.676 0.436 RESID 137 (N): N 129.000 129.000 122.620 6.380 RESID 137 (N): HA 5.232 5.232 5.277 -0.045 RESID 137 (N): C 172.200 172.200 174.852 -2.652 RESID 137 (N): CA 48.460 48.460 51.859 -3.399 RESID 137 (N): CB 35.690 35.690 41.818 -6.128 RESID 137 (N): H 9.509 9.509 8.235 1.274 RESID 138 (Y): N 118.400 118.400 123.038 -4.638 RESID 138 (Y): HA 3.424 3.424 4.310 -0.886 RESID 138 (Y): C 173.500 173.500 177.146 -3.646 RESID 138 (Y): CA 60.030 60.030 63.015 -2.985 RESID 138 (Y): H 8.420 8.420 9.313 -0.893 RESID 139 (E): N 118.400 118.400 118.328 0.072 RESID 139 (E): HA 3.641 3.641 3.902 -0.261 RESID 139 (E): C 177.900 177.900 179.053 -1.153 RESID 139 (E): CA 57.740 57.740 60.082 -2.342 RESID 139 (E): CB 26.390 26.390 28.773 -2.383 RESID 139 (E): H 8.066 8.066 8.957 -0.891 RESID 140 (E): N 119.900 119.900 119.401 0.499 RESID 140 (E): C 176.700 176.700 178.739 -2.039 RESID 140 (E): CA 55.900 55.900 58.648 -2.748 RESID 140 (E): CB 27.200 27.200 29.262 -2.062 RESID 140 (E): H 8.728 8.728 8.407 0.321 RESID 141 (F): N 124.600 124.600 120.762 3.838 RESID 141 (F): HA 3.984 3.984 4.093 -0.109 RESID 141 (F): C 174.200 174.200 177.479 -3.279 RESID 141 (F): CA 58.960 58.960 62.210 -3.250 RESID 141 (F): CB 37.270 37.270 38.701 -1.431 RESID 141 (F): H 8.920 8.920 8.432 0.488 RESID 142 (V): N 119.300 119.300 117.863 1.437 RESID 142 (V): HA 3.121 3.121 3.488 -0.367 RESID 142 (V): C 176.900 176.900 177.440 -0.540 RESID 142 (V): CA 64.430 64.430 66.529 -2.099 RESID 142 (V): H 8.536 8.536 7.259 1.277 RESID 143 (Q): N 118.200 118.200 117.541 0.659 RESID 143 (Q): HA 3.851 3.851 3.991 -0.140 RESID 143 (Q): C 175.300 175.300 178.881 -3.581 RESID 143 (Q): CA 56.260 56.260 57.953 -1.693 RESID 143 (Q): H 7.404 7.404 7.425 -0.021 RESID 144 (M): N 119.400 119.400 118.991 0.409 RESID 144 (M): HA 4.107 4.107 4.163 -0.056 RESID 144 (M): C 175.400 175.400 176.536 -1.136 RESID 144 (M): CA 55.500 55.500 58.176 -2.676 RESID 144 (M): CB 30.460 30.460 33.284 -2.824 RESID 144 (M): H 7.878 7.878 7.879 -0.001 RESID 145 (M): N 115.000 115.000 117.012 -2.012 RESID 145 (M): HA 4.281 4.281 4.645 -0.364 RESID 145 (M): C 174.900 174.900 174.744 0.156 RESID 145 (M): CA 52.740 52.740 55.279 -2.539 RESID 145 (M): H 7.852 7.852 7.426 0.426 RESID 146 (T): N 111.100 111.100 117.389 -6.289 RESID 146 (T): HA 4.306 4.306 4.441 -0.135 RESID 146 (T): C 171.600 171.600 173.516 -1.916 RESID 146 (T): CA 59.830 59.830 61.621 -1.792 RESID 146 (T): CB 67.510 67.510 69.224 -1.714 RESID 146 (T): H 7.571 7.571 8.405 -0.834 RESID 147 (A): N 126.300 126.300 126.629 -0.329 RESID 147 (A): HA 4.300 4.300 4.094 0.206 RESID 147 (A): C 174.000 174.000 176.527 -2.527 RESID 147 (A): CA 50.190 50.190 54.072 -3.882 RESID 147 (A): CB 16.480 16.480 19.482 -3.002 RESID 147 (A): H 7.723 7.723 7.804 -0.081 N HA C CA CB H RESID 3 (Q): ----- 0.119 -2.982 -3.523 -2.415 -0.294 RESID 4 (L): 1.706 -0.216 -0.859 -2.419 -2.584 0.628 RESID 5 (T): -2.964 0.091 -1.989 -2.027 -3.485 0.230 RESID 6 (E): -2.042 -0.050 -1.512 -2.354 -3.199 -0.005 RESID 7 (E): 0.713 0.104 -2.559 -2.048 -2.844 0.083 RESID 8 (Q): 2.111 -0.179 -3.090 -2.876 -1.870 0.127 RESID 9 (I): 0.554 -0.236 -2.740 -0.768 -2.686 1.080 RESID 10 (A): -0.962 ----- -0.864 -2.445 -2.555 -0.285 RESID 11 (E): 0.270 0.289 -1.155 -2.497 -2.666 0.030 RESID 12 (F): 2.053 0.710 -1.804 -4.487 -3.532 0.859 RESID 13 (K): 3.436 -0.083 -2.418 -2.256 -3.089 1.624 RESID 14 (E): 2.064 -0.035 -2.218 -2.084 -2.813 -0.620 RESID 15 (A): 0.806 0.337 -2.794 -2.237 -2.555 -0.041 RESID 16 (F): 1.307 -1.290 -2.761 -2.517 -2.291 1.092 RESID 17 (S): -1.941 -0.341 -3.510 -2.472 -2.671 -0.025 RESID 18 (L): -2.828 0.080 -2.351 -3.264 -2.536 0.073 RESID 19 (F): -0.354 ----- -4.042 -4.900 -0.048 -0.136 RESID 20 (D): -0.927 -0.012 -3.702 -4.958 -4.683 0.034 RESID 21 (K): 5.185 0.037 -2.168 -3.143 -2.209 -0.113 RESID 22 (D): -3.136 0.199 -2.090 -5.583 -4.053 0.326 RESID 23 (G): 0.279 ----- -1.423 0.095 ----- -0.002 RESID 24 (D): 0.565 0.066 -1.532 -5.342 -5.917 -0.364 RESID 25 (G): 5.724 ----- -2.526 -1.748 ----- 2.629 RESID 26 (T): -8.353 0.850 -2.474 -4.903 -2.514 -0.463 RESID 27 (I): 0.030 0.351 -1.452 -2.162 -2.511 1.602 RESID 28 (T): -1.021 -0.188 -2.143 -2.482 -2.333 0.085 RESID 29 (T): -0.014 0.150 -1.930 -2.292 -3.392 0.332 RESID 30 (K): -1.123 0.120 -1.823 -2.881 -2.251 -0.034 RESID 31 (E): 2.216 0.055 -2.692 -2.490 -2.592 0.169 RESID 32 (L): -0.422 -0.251 -2.636 -2.014 -1.896 0.994 RESID 33 (G): 0.917 ----- -3.558 -1.773 ----- -0.197 RESID 34 (T): -1.217 -0.068 -1.873 -2.352 -2.491 0.539 RESID 35 (V): 0.769 -0.176 -0.821 -2.339 -3.103 -0.119 RESID 36 (M): 0.833 0.055 -1.297 -1.184 ----- 0.939 RESID 37 (R): 0.868 0.764 -0.858 -2.900 ----- 0.409 RESID 38 (S): 3.690 0.115 -3.427 -2.615 -2.592 -0.110 RESID 39 (L): 2.368 -0.128 -2.783 -2.041 ----- -0.009 RESID 40 (G): -2.623 ----- -2.667 -3.662 ----- -0.146 RESID 41 (Q): -4.122 0.053 -2.043 -3.404 -3.181 -0.783 RESID 42 (N): -6.780 -0.192 ----- -0.969 ----- 0.487 RESID 43 (P): ----- 0.649 -3.056 -5.772 -2.262 ----- RESID 44 (T): -0.192 0.749 -4.231 -8.821 0.152 0.814 RESID 45 (E): 0.527 -0.319 -2.152 -0.926 -3.109 0.209 RESID 46 (A): -3.086 0.039 -2.040 -2.927 -2.269 -0.030 RESID 47 (E): 0.819 -0.143 -1.755 -2.417 -2.612 -0.200 RESID 48 (L): 0.293 0.051 -2.895 -1.799 -1.951 0.690 RESID 49 (Q): -1.343 -0.004 -1.657 -3.263 -2.238 -0.513 RESID 50 (D): 1.087 -0.028 -2.743 -2.133 -2.442 0.191 RESID 51 (M): -0.605 -0.135 -2.284 -1.962 -2.125 0.575 RESID 52 (I): -1.463 0.000 -2.868 -3.473 1.735 -1.151 RESID 53 (N): 0.163 -0.041 -2.905 -2.661 -2.357 0.602 RESID 54 (E): -4.210 -0.037 -4.006 -3.175 -1.908 -0.405 RESID 55 (V): -10.279 0.580 -4.501 -7.084 ----- -0.532 RESID 56 (D): 7.474 0.113 ----- -3.911 -3.450 -0.550 RESID 57 (A): 10.755 -0.005 -1.722 -1.541 -1.206 0.544 RESID 58 (D): -4.756 0.194 -1.897 -5.432 -3.488 0.468 RESID 59 (G): 2.431 ----- -0.882 -0.545 ----- -0.243 RESID 60 (N): 3.860 -0.220 0.027 -1.524 -1.301 0.175 RESID 61 (G): 6.925 ----- -2.706 -2.922 ----- 1.885 RESID 62 (T): 0.834 -0.238 -2.812 -2.701 -3.063 0.365 RESID 63 (I): 0.354 0.824 -1.489 -2.955 -4.750 -0.069 RESID 64 (D): 1.891 0.655 -3.262 -5.288 -2.035 0.135 RESID 65 (F): -1.789 ----- ----- -2.206 ----- -0.094 RESID 66 (P): ----- ----- -1.484 -2.200 -3.352 ----- RESID 67 (E): 0.718 ----- -2.511 -2.249 -2.567 -0.796 RESID 68 (F): 0.487 ----- -2.190 -3.091 -1.408 0.782 RESID 69 (L): 0.883 -0.452 -2.483 -2.857 -3.361 0.137 RESID 70 (T): 0.155 0.406 -2.862 -3.046 -2.891 -0.117 RESID 71 (M): 0.179 -0.232 -2.166 -2.974 -2.003 -0.582 RESID 72 (M): -0.200 -0.005 -2.532 -3.938 -2.256 -0.044 RESID 73 (A): -0.972 0.125 -2.109 -3.123 -2.645 -0.078 RESID 74 (R): -0.484 ----- -3.461 -3.223 -2.593 -0.259 RESID 75 (K): 1.542 0.047 -2.461 -2.930 ----- -0.395 RESID 76 (M): 0.050 -0.246 -0.850 1.193 ----- -0.359 RESID 77 (K): -3.851 -0.018 -3.139 -2.052 -3.265 -0.632 RESID 78 (D): -2.943 0.282 -3.676 -3.271 -2.954 -0.423 RESID 79 (T): 4.875 0.174 -3.545 -5.518 -1.614 -0.316 RESID 80 (D): 0.710 0.161 -4.293 -4.608 -0.858 -0.229 RESID 81 (S): 1.071 0.315 -3.071 -4.509 -1.417 0.651 RESID 82 (E): 0.048 0.317 -3.303 -3.438 -2.721 0.719 RESID 83 (E): 2.167 -0.103 -3.000 -1.821 ----- 0.667 RESID 84 (E): -0.813 0.023 -2.358 -1.975 -2.794 0.592 RESID 85 (I): 2.670 0.363 -2.337 -1.776 -2.823 -0.719 RESID 86 (R): 1.620 ----- -2.261 -2.519 -2.696 0.641 RESID 87 (E): -1.030 -0.049 -1.891 -2.438 -2.770 0.222 RESID 88 (A): 1.109 -0.001 -2.536 -1.603 -2.753 0.457 RESID 89 (F): -1.780 -1.051 -3.487 -2.191 -2.706 0.673 RESID 90 (R): -3.235 0.138 -2.456 -3.155 -2.459 -0.179 RESID 91 (V): 0.236 -0.284 -3.682 -2.921 ----- 0.077 RESID 92 (F): -3.102 ----- -1.738 -3.444 -1.992 -1.171 RESID 93 (D): -1.076 -0.218 -0.771 -3.003 ----- -0.299 RESID 94 (K): 2.109 -0.220 -1.816 -2.041 -2.477 -0.547 RESID 95 (D): -2.992 0.176 -2.811 -5.229 -3.138 -0.025 RESID 96 (G): -0.564 ----- -3.138 -2.144 ----- -0.642 RESID 97 (N): -3.372 0.040 -1.535 -3.965 -3.409 -0.245 RESID 98 (G): 7.516 ----- -2.157 -1.028 ----- 3.230 RESID 99 (Y): -1.233 0.199 -3.794 -2.784 -0.246 -0.135 RESID 100 (I): 4.523 0.547 -3.598 -3.983 -2.581 1.732 RESID 101 (S): 0.787 ----- -3.165 -3.639 -1.619 0.743 RESID 102 (A): -1.144 -0.141 -2.360 -1.976 -2.792 0.111 RESID 103 (A): -3.417 ----- -1.162 -2.333 -2.433 0.350 RESID 104 (E): 1.135 ----- -2.395 -2.269 -2.997 0.113 RESID 105 (L): -0.260 0.046 -2.310 -2.243 -7.387 0.360 RESID 106 (R): -1.316 ----- -2.092 -2.867 ----- 0.631 RESID 107 (H): 0.940 -0.034 -2.698 -2.614 ----- 0.145 RESID 108 (V): -0.779 -0.162 -2.753 -2.902 -2.254 0.454 RESID 109 (M): -1.756 0.118 -2.786 -2.856 -2.462 -0.227 RESID 110 (T): -0.693 -0.088 -0.964 -2.589 -2.157 -0.068 RESID 111 (N): 4.286 -0.020 -3.889 -2.171 -2.640 0.374 RESID 112 (L): -0.002 0.231 -2.206 -3.803 -3.249 0.549 RESID 113 (G): 2.815 ----- -0.471 -2.271 ----- 0.359 RESID 114 (E): 1.388 -0.250 -4.381 -3.400 -2.558 -0.769 RESID 115 (K): 3.900 0.213 -3.625 -5.308 -3.327 0.091 RESID 116 (L): 7.800 0.101 -1.508 -1.792 -1.578 0.375 RESID 117 (T): 4.578 0.182 -1.470 -3.698 -1.346 0.900 RESID 118 (D): 1.514 -0.426 -1.781 -1.249 -3.849 0.183 RESID 119 (E): -0.579 -0.348 -1.039 -1.441 -3.163 0.149 RESID 120 (E): 1.962 -0.073 -1.287 -2.811 -0.321 -1.168 RESID 121 (V): 5.822 -0.249 -3.004 -1.077 -2.678 0.202 RESID 122 (D): -1.775 -0.039 -1.574 -2.267 -2.395 0.082 RESID 123 (E): 1.892 -0.292 -2.857 -1.175 -3.594 -0.280 RESID 124 (M): -1.103 -0.158 -1.858 -1.268 -2.030 -0.600 RESID 125 (I): 1.773 -0.260 -2.857 -2.482 -3.927 -0.035 RESID 126 (R): -1.437 -0.051 -1.529 -2.316 -2.818 0.832 RESID 127 (E): -3.099 -0.224 -2.779 -2.322 -2.634 0.101 RESID 128 (A): -1.178 0.247 ----- -4.240 -0.113 -0.248 RESID 129 (D): -0.061 -0.141 -3.731 -1.615 -4.338 0.207 RESID 130 (I): 6.340 -0.002 -1.415 -2.205 -1.687 -0.097 RESID 131 (D): -3.169 0.076 -1.955 -4.622 -4.063 0.343 RESID 132 (G): 1.063 ----- -2.555 -1.211 ----- -0.686 RESID 133 (D): 1.317 -0.119 -2.224 -2.033 -3.336 0.587 RESID 134 (G): 3.459 ----- -2.307 -2.498 ----- 2.492 RESID 135 (Q): -5.344 -0.351 -1.537 -3.650 -2.865 -0.115 RESID 136 (V): 2.963 0.531 -1.278 -1.499 -3.881 0.436 RESID 137 (N): 6.380 -0.045 -2.652 -3.399 -6.128 1.274 RESID 138 (Y): -4.638 -0.886 -3.646 -2.985 ----- -0.893 RESID 139 (E): 0.072 -0.261 -1.153 -2.342 -2.383 -0.891 RESID 140 (E): 0.499 ----- -2.039 -2.748 -2.062 0.321 RESID 141 (F): 3.838 -0.109 -3.279 -3.250 -1.431 0.488 RESID 142 (V): 1.437 -0.367 -0.540 -2.099 ----- 1.277 RESID 143 (Q): 0.659 -0.140 -3.581 -1.693 ----- -0.021 RESID 144 (M): 0.409 -0.056 -1.136 -2.676 -2.824 -0.001 RESID 145 (M): -2.012 -0.364 0.156 -2.539 ----- 0.426 RESID 146 (T): -6.289 -0.135 -1.916 -1.792 -1.714 -0.834 RESID 147 (A): -0.329 0.206 -2.527 -3.882 -3.002 -0.081 DATA CS_STAT_INFO N RMS: 3.073 ppm Count: 143 Average Difference: -0.271 +/- 3.072 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 142 Average Difference: -0.015 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 2.532 ppm Count: 142 Average Difference: 2.356 +/- 0.933 ppm DATA CS_STAT_INFO CA RMS: 3.068 ppm Count: 146 Average Difference: 2.778 +/- 1.305 ppm DATA CS_STAT_INFO CB RMS: 2.842 ppm Count: 118 Average Difference: 2.606 +/- 1.138 ppm DATA CS_STAT_INFO HN RMS: 0.699 ppm Count: 144 Average Difference: -0.164 +/- 0.682 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (D): N 118.400 118.400 121.595 -3.195 RESID 2 (D): HA 4.614 4.614 4.740 -0.126 RESID 2 (D): C 173.000 173.000 176.338 -3.338 RESID 2 (D): CA 52.020 52.020 54.085 -2.065 RESID 2 (D): CB 38.820 38.820 41.250 -2.430 RESID 2 (D): H 8.311 8.311 8.291 0.020 RESID 3 (Q): HA 4.354 4.354 4.148 0.206 RESID 3 (Q): C 173.000 173.000 175.632 -2.632 RESID 3 (Q): CA 52.910 52.910 56.859 -3.949 RESID 3 (Q): CB 27.150 27.150 29.562 -2.412 RESID 3 (Q): H 8.321 8.321 8.667 -0.346 RESID 4 (L): N 123.200 123.200 120.448 2.752 RESID 4 (L): HA 4.650 4.650 4.694 -0.044 RESID 4 (L): C 175.100 175.100 175.275 -0.175 RESID 4 (L): CA 51.790 51.790 54.172 -2.382 RESID 4 (L): CB 40.860 40.860 43.486 -2.626 RESID 4 (L): H 8.268 8.268 8.183 0.085 RESID 5 (T): N 113.000 113.000 116.570 -3.570 RESID 5 (T): HA 4.754 4.754 4.599 0.155 RESID 5 (T): C 172.800 172.800 174.976 -2.176 RESID 5 (T): CA 57.880 57.880 60.261 -2.381 RESID 5 (T): CB 68.480 68.480 71.243 -2.763 RESID 5 (T): H 8.682 8.682 8.023 0.659 RESID 6 (E): N 120.500 120.500 121.605 -1.105 RESID 6 (E): HA 3.963 3.963 4.029 -0.066 RESID 6 (E): C 176.800 176.800 177.934 -1.134 RESID 6 (E): CA 57.430 57.430 58.864 -1.434 RESID 6 (E): CB 26.520 26.520 29.290 -2.770 RESID 6 (E): H 8.990 8.990 9.005 -0.015 RESID 7 (E): N 119.600 119.600 118.229 1.371 RESID 7 (E): HA 4.069 4.069 4.000 0.069 RESID 7 (E): C 176.500 176.500 178.973 -2.473 RESID 7 (E): CA 57.380 57.380 59.259 -1.879 RESID 7 (E): CB 26.430 26.430 29.230 -2.800 RESID 7 (E): H 8.668 8.668 8.763 -0.095 RESID 8 (Q): N 120.100 120.100 117.732 2.368 RESID 8 (Q): HA 3.869 3.869 4.357 -0.488 RESID 8 (Q): C 175.700 175.700 178.968 -3.268 RESID 8 (Q): CA 55.950 55.950 58.379 -2.429 RESID 8 (Q): CB 26.810 26.810 28.806 -1.996 RESID 8 (Q): H 7.721 7.721 7.518 0.203 RESID 9 (I): N 119.600 119.600 120.815 -1.215 RESID 9 (I): HA 3.712 3.712 3.858 -0.146 RESID 9 (I): C 175.100 175.100 177.850 -2.750 RESID 9 (I): CA 63.530 63.530 64.707 -1.177 RESID 9 (I): CB 35.080 35.080 37.858 -2.779 RESID 9 (I): H 8.373 8.373 7.532 0.841 RESID 10 (A): N 121.300 121.300 121.223 0.077 RESID 10 (A): C 178.400 178.400 179.028 -0.628 RESID 10 (A): CA 52.790 52.790 54.914 -2.124 RESID 10 (A): CB 15.360 15.360 17.863 -2.503 RESID 10 (A): H 7.984 7.984 8.301 -0.317 RESID 11 (E): N 119.500 119.500 119.697 -0.197 RESID 11 (E): HA 4.147 4.147 3.930 0.217 RESID 11 (E): C 177.900 177.900 179.194 -1.294 RESID 11 (E): CA 56.670 56.670 59.147 -2.477 RESID 11 (E): CB 26.500 26.500 29.327 -2.827 RESID 11 (E): H 7.779 7.779 7.710 0.069 RESID 12 (F): N 120.200 120.200 117.860 2.340 RESID 12 (F): HA 5.020 5.020 4.319 0.701 RESID 12 (F): C 176.100 176.100 177.857 -1.757 RESID 12 (F): CA 56.610 56.610 61.294 -4.684 RESID 12 (F): CB 35.280 35.280 38.847 -3.567 RESID 12 (F): H 8.562 8.562 8.358 0.204 RESID 13 (K): N 123.500 123.500 120.015 3.485 RESID 13 (K): HA 3.989 3.989 4.078 -0.089 RESID 13 (K): C 176.700 176.700 179.072 -2.372 RESID 13 (K): CA 57.520 57.520 59.706 -2.186 RESID 13 (K): CB 29.310 29.310 32.361 -3.051 RESID 13 (K): H 9.161 9.161 7.650 1.511 RESID 14 (E): N 120.400 120.400 118.105 2.295 RESID 14 (E): HA 4.125 4.125 4.205 -0.080 RESID 14 (E): C 176.800 176.800 178.988 -2.188 RESID 14 (E): CA 56.730 56.730 58.668 -1.938 RESID 14 (E): CB 26.600 26.600 29.461 -2.861 RESID 14 (E): H 7.786 7.786 8.310 -0.524 RESID 15 (A): N 122.600 122.600 121.528 1.072 RESID 15 (A): HA 4.283 4.283 3.973 0.310 RESID 15 (A): C 176.400 176.400 179.099 -2.699 RESID 15 (A): CA 52.590 52.590 54.549 -1.959 RESID 15 (A): CB 15.540 15.540 18.057 -2.517 RESID 15 (A): H 7.981 7.981 7.890 0.091 RESID 16 (F): N 119.400 119.400 118.509 0.891 RESID 16 (F): HA 3.206 3.206 4.491 -1.285 RESID 16 (F): C 174.600 174.600 177.293 -2.693 RESID 16 (F): CA 59.360 59.360 61.235 -1.875 RESID 16 (F): CB 37.040 37.040 39.194 -2.154 RESID 16 (F): H 8.796 8.796 7.813 0.983 RESID 17 (S): N 112.600 112.600 114.379 -1.779 RESID 17 (S): HA 4.028 4.028 4.155 -0.127 RESID 17 (S): C 172.400 172.400 175.669 -3.269 RESID 17 (S): CA 58.820 58.820 60.324 -1.504 RESID 17 (S): CB 60.680 60.680 63.514 -2.834 RESID 17 (S): H 7.898 7.898 7.795 0.103 RESID 18 (L): N 121.000 121.000 123.825 -2.825 RESID 18 (L): HA 3.995 3.995 3.917 0.078 RESID 18 (L): C 175.300 175.300 177.606 -2.306 RESID 18 (L): CA 54.490 54.490 57.623 -3.133 RESID 18 (L): CB 38.870 38.870 41.428 -2.558 RESID 18 (L): H 7.426 7.426 7.189 0.237 RESID 19 (F): N 115.200 115.200 115.162 0.038 RESID 19 (F): C 174.100 174.100 178.003 -3.903 RESID 19 (F): CA 56.640 56.640 61.320 -4.680 RESID 19 (F): CB 38.250 38.250 38.379 -0.129 RESID 19 (F): H 7.309 7.309 7.539 -0.230 RESID 20 (D): N 117.700 117.700 118.425 -0.725 RESID 20 (D): HA 4.540 4.540 4.527 0.013 RESID 20 (D): C 174.500 174.500 178.081 -3.581 RESID 20 (D): CA 49.720 49.720 54.478 -4.758 RESID 20 (D): CB 36.200 36.200 40.907 -4.707 RESID 20 (D): H 7.814 7.814 7.843 -0.029 RESID 21 (K): N 124.400 124.400 119.337 5.063 RESID 21 (K): HA 3.954 3.954 3.877 0.077 RESID 21 (K): C 175.500 175.500 177.659 -2.159 RESID 21 (K): CA 55.890 55.890 59.094 -3.204 RESID 21 (K): CB 30.060 30.060 32.221 -2.161 RESID 21 (K): H 7.652 7.652 7.581 0.071 RESID 22 (D): N 113.900 113.900 116.772 -2.872 RESID 22 (D): HA 4.585 4.585 4.363 0.222 RESID 22 (D): C 175.000 175.000 177.091 -2.091 RESID 22 (D): CA 50.130 50.130 55.671 -5.541 RESID 22 (D): CB 36.910 36.910 40.992 -4.082 RESID 22 (D): H 8.056 8.056 7.752 0.304 RESID 23 (G): N 109.200 109.200 109.065 0.135 RESID 23 (G): C 172.300 172.300 173.633 -1.333 RESID 23 (G): CA 44.590 44.590 44.637 -0.047 RESID 23 (G): H 7.660 7.660 7.721 -0.061 RESID 24 (D): N 118.600 118.600 118.437 0.163 RESID 24 (D): HA 4.617 4.617 4.532 0.085 RESID 24 (D): C 174.200 174.200 175.804 -1.604 RESID 24 (D): CA 49.970 49.970 55.277 -5.307 RESID 24 (D): CB 35.090 35.090 41.011 -5.921 RESID 24 (D): H 8.052 8.052 8.391 -0.339 RESID 25 (G): N 113.400 113.400 107.705 5.695 RESID 25 (G): C 170.600 170.600 173.048 -2.448 RESID 25 (G): CA 43.160 43.160 44.924 -1.764 RESID 25 (G): H 10.570 10.570 7.983 2.587 RESID 26 (T): N 109.100 109.100 117.861 -8.761 RESID 26 (T): HA 5.271 5.271 4.378 0.893 RESID 26 (T): C 170.200 170.200 172.616 -2.416 RESID 26 (T): CA 57.170 57.170 61.934 -4.764 RESID 26 (T): CB 69.920 69.920 72.207 -2.287 RESID 26 (T): H 7.661 7.661 8.054 -0.393 RESID 27 (I): N 127.100 127.100 127.082 0.018 RESID 27 (I): HA 4.971 4.971 4.538 0.433 RESID 27 (I): C 173.400 173.400 174.905 -1.505 RESID 27 (I): CA 57.820 57.820 59.662 -1.842 RESID 27 (I): CB 36.720 36.720 39.519 -2.799 RESID 27 (I): H 9.766 9.766 8.195 1.571 RESID 28 (T): N 116.500 116.500 116.214 0.286 RESID 28 (T): HA 4.802 4.802 5.012 -0.210 RESID 28 (T): C 173.900 173.900 176.068 -2.168 RESID 28 (T): CA 56.980 56.980 59.619 -2.639 RESID 28 (T): CB 69.730 69.730 72.589 -2.859 RESID 28 (T): H 8.458 8.458 7.627 0.831 RESID 29 (T): N 112.900 112.900 113.189 -0.289 RESID 29 (T): HA 4.169 4.169 4.023 0.146 RESID 29 (T): C 174.500 174.500 176.533 -2.033 RESID 29 (T): CA 63.940 63.940 66.292 -2.352 RESID 29 (T): CB 65.170 65.170 68.591 -3.421 RESID 29 (T): H 9.066 9.066 8.926 0.140 RESID 30 (K): N 120.800 120.800 121.742 -0.942 RESID 30 (K): HA 4.111 4.111 3.949 0.162 RESID 30 (K): C 177.200 177.200 178.671 -1.471 RESID 30 (K): CA 56.530 56.530 59.356 -2.826 RESID 30 (K): CB 29.960 29.960 32.274 -2.314 RESID 30 (K): H 7.664 7.664 7.741 -0.077 RESID 31 (E): N 121.400 121.400 119.016 2.384 RESID 31 (E): HA 4.065 4.065 3.989 0.076 RESID 31 (E): C 176.500 176.500 179.343 -2.843 RESID 31 (E): CA 56.580 56.580 59.064 -2.484 RESID 31 (E): CB 27.160 27.160 29.765 -2.605 RESID 31 (E): H 7.635 7.635 7.510 0.125 RESID 32 (L): N 120.600 120.600 120.968 -0.368 RESID 32 (L): HA 4.082 4.082 4.334 -0.252 RESID 32 (L): C 176.300 176.300 178.857 -2.557 RESID 32 (L): CA 55.410 55.410 57.379 -1.969 RESID 32 (L): CB 39.970 39.970 42.009 -2.039 RESID 32 (L): H 8.699 8.699 7.813 0.886 RESID 33 (G): N 105.600 105.600 104.309 1.291 RESID 33 (G): C 172.500 172.500 176.076 -3.576 RESID 33 (G): CA 45.720 45.720 47.520 -1.800 RESID 33 (G): H 8.616 8.616 8.834 -0.218 RESID 34 (T): N 118.000 118.000 119.433 -1.433 RESID 34 (T): HA 3.913 3.913 3.965 -0.052 RESID 34 (T): C 174.500 174.500 176.372 -1.872 RESID 34 (T): CA 64.250 64.250 66.519 -2.269 RESID 34 (T): CB 66.100 66.100 68.627 -2.527 RESID 34 (T): H 7.867 7.867 7.458 0.409 RESID 35 (V): N 122.100 122.100 121.376 0.724 RESID 35 (V): HA 3.458 3.458 3.623 -0.165 RESID 35 (V): C 176.500 176.500 177.014 -0.514 RESID 35 (V): CA 63.630 63.630 66.020 -2.390 RESID 35 (V): CB 28.120 28.120 31.159 -3.039 RESID 35 (V): H 7.613 7.613 8.065 -0.452 RESID 36 (M): N 118.400 118.400 117.192 1.208 RESID 36 (M): HA 4.095 4.095 4.055 0.040 RESID 36 (M): C 176.500 176.500 177.798 -1.298 RESID 36 (M): CA 56.420 56.420 57.664 -1.244 RESID 36 (M): H 8.440 8.440 7.436 1.004 RESID 37 (R): N 119.000 119.000 117.758 1.242 RESID 37 (R): HA 4.801 4.801 4.054 0.747 RESID 37 (R): C 178.500 178.500 179.384 -0.884 RESID 37 (R): CA 56.420 56.420 59.190 -2.770 RESID 37 (R): H 8.474 8.474 8.017 0.457 RESID 38 (S): N 118.800 118.800 116.039 2.761 RESID 38 (S): HA 4.380 4.380 4.199 0.181 RESID 38 (S): C 172.200 172.200 176.092 -3.892 RESID 38 (S): CA 58.930 58.930 61.121 -2.191 RESID 38 (S): CB 60.200 60.200 62.937 -2.737 RESID 38 (S): H 7.899 7.899 7.920 -0.021 RESID 39 (L): N 120.600 120.600 118.132 2.468 RESID 39 (L): HA 4.495 4.495 4.571 -0.076 RESID 39 (L): C 174.800 174.800 177.760 -2.960 RESID 39 (L): CA 51.930 51.930 53.929 -1.999 RESID 39 (L): H 7.364 7.364 7.442 -0.078 RESID 40 (G): N 106.800 106.800 109.297 -2.497 RESID 40 (G): C 171.700 171.700 174.319 -2.619 RESID 40 (G): CA 42.970 42.970 46.566 -3.595 RESID 40 (G): H 7.862 7.862 8.095 -0.233 RESID 41 (Q): N 118.400 118.400 122.763 -4.363 RESID 41 (Q): HA 4.480 4.480 4.454 0.026 RESID 41 (Q): C 171.400 171.400 173.362 -1.962 RESID 41 (Q): CA 51.890 51.890 55.324 -3.434 RESID 41 (Q): CB 28.080 28.080 31.512 -3.432 RESID 41 (Q): H 7.788 7.788 8.583 -0.795 RESID 42 (N): N 116.300 116.300 122.683 -6.383 RESID 42 (N): HA 5.193 5.193 5.357 -0.164 RESID 42 (N): CA 48.620 48.620 49.545 -0.925 RESID 42 (N): H 8.665 8.665 8.347 0.318 RESID 43 (P): HA 4.735 4.735 4.057 0.678 RESID 43 (P): C 175.100 175.100 178.596 -3.496 RESID 43 (P): CA 59.780 59.780 65.846 -6.066 RESID 43 (P): CB 29.390 29.390 31.652 -2.262 RESID 44 (T): N 112.900 112.900 113.066 -0.166 RESID 44 (T): HA 4.707 4.707 3.960 0.747 RESID 44 (T): C 172.600 172.600 176.821 -4.221 RESID 44 (T): CA 57.830 57.830 66.639 -8.809 RESID 44 (T): CB 68.490 68.490 68.339 0.151 RESID 44 (T): H 8.702 8.702 7.928 0.774 RESID 45 (E): N 120.800 120.800 120.183 0.617 RESID 45 (E): HA 3.975 3.975 4.296 -0.321 RESID 45 (E): C 176.300 176.300 178.409 -2.109 RESID 45 (E): CA 57.460 57.460 58.281 -0.821 RESID 45 (E): CB 26.420 26.420 29.574 -3.154 RESID 45 (E): H 8.789 8.789 8.574 0.215 RESID 46 (A): N 120.700 120.700 123.930 -3.230 RESID 46 (A): HA 4.089 4.089 4.018 0.071 RESID 46 (A): C 177.700 177.700 179.530 -1.830 RESID 46 (A): CA 52.410 52.410 55.370 -2.960 RESID 46 (A): CB 15.650 15.650 18.025 -2.375 RESID 46 (A): H 8.241 8.241 8.225 0.016 RESID 47 (E): N 118.900 118.900 118.087 0.813 RESID 47 (E): HA 4.002 4.002 4.148 -0.146 RESID 47 (E): C 177.500 177.500 179.339 -1.839 RESID 47 (E): CA 56.410 56.410 58.727 -2.317 RESID 47 (E): CB 27.060 27.060 29.670 -2.610 RESID 47 (E): H 7.682 7.682 7.925 -0.243 RESID 48 (L): N 120.600 120.600 119.946 0.654 RESID 48 (L): HA 4.061 4.061 4.011 0.050 RESID 48 (L): C 175.900 175.900 178.650 -2.750 RESID 48 (L): CA 55.270 55.270 57.097 -1.827 RESID 48 (L): CB 39.740 39.740 41.405 -1.665 RESID 48 (L): H 8.169 8.169 7.475 0.694 RESID 49 (Q): N 118.200 118.200 119.906 -1.706 RESID 49 (Q): HA 3.827 3.827 3.844 -0.017 RESID 49 (Q): C 175.900 175.900 178.047 -2.147 RESID 49 (Q): CA 55.970 55.970 59.221 -3.252 RESID 49 (Q): CB 25.520 25.520 27.863 -2.343 RESID 49 (Q): H 8.179 8.179 8.198 -0.019 RESID 50 (D): N 119.900 119.900 118.772 1.128 RESID 50 (D): HA 4.383 4.383 4.446 -0.063 RESID 50 (D): C 175.900 175.900 178.211 -2.311 RESID 50 (D): CA 54.950 54.950 56.867 -1.917 RESID 50 (D): CB 37.790 37.790 40.824 -3.034 RESID 50 (D): H 8.037 8.037 7.630 0.407 RESID 51 (M): N 119.300 119.300 120.710 -1.410 RESID 51 (M): HA 4.028 4.028 4.096 -0.068 RESID 51 (M): C 176.200 176.200 178.163 -1.963 RESID 51 (M): CA 56.710 56.710 59.171 -2.461 RESID 51 (M): CB 30.570 30.570 32.732 -2.162 RESID 51 (M): H 7.855 7.855 7.321 0.534 RESID 52 (I): N 118.200 118.200 119.400 -1.200 RESID 52 (I): HA 3.489 3.489 3.507 -0.018 RESID 52 (I): C 175.100 175.100 177.873 -2.773 RESID 52 (I): CA 62.220 62.220 65.788 -3.568 RESID 52 (I): CB 39.330 39.330 37.754 1.576 RESID 52 (I): H 7.701 7.701 8.861 -1.160 RESID 53 (N): N 117.700 117.700 117.774 -0.074 RESID 53 (N): HA 4.361 4.361 4.353 0.008 RESID 53 (N): C 174.800 174.800 177.477 -2.677 RESID 53 (N): CA 53.290 53.290 56.614 -3.324 RESID 53 (N): CB 35.440 35.440 38.266 -2.826 RESID 53 (N): H 8.529 8.529 7.868 0.661 RESID 54 (E): N 116.400 116.400 120.820 -4.420 RESID 54 (E): HA 4.021 4.021 4.056 -0.035 RESID 54 (E): C 175.000 175.000 178.367 -3.367 RESID 54 (E): CA 56.240 56.240 59.325 -3.085 RESID 54 (E): CB 27.830 27.830 29.806 -1.976 RESID 54 (E): H 7.573 7.573 7.908 -0.335 RESID 55 (V): N 108.400 108.400 118.589 -10.189 RESID 55 (V): HA 4.446 4.446 3.883 0.563 RESID 55 (V): C 173.100 173.100 177.513 -4.413 RESID 55 (V): CA 58.090 58.090 65.176 -7.086 RESID 55 (V): H 7.204 7.204 7.737 -0.533 RESID 56 (D): N 126.900 126.900 119.456 7.444 RESID 56 (D): HA 4.638 4.638 4.537 0.101 RESID 56 (D): CA 51.050 51.050 54.929 -3.879 RESID 56 (D): CB 37.480 37.480 41.002 -3.522 RESID 56 (D): H 7.649 7.649 8.132 -0.483 RESID 57 (A): N 131.900 131.900 121.310 10.590 RESID 57 (A): HA 4.182 4.182 4.207 -0.025 RESID 57 (A): C 176.000 176.000 177.645 -1.645 RESID 57 (A): CA 51.690 51.690 53.248 -1.558 RESID 57 (A): CB 16.900 16.900 18.070 -1.171 RESID 57 (A): H 8.458 8.458 7.903 0.555 RESID 58 (D): N 113.800 113.800 118.099 -4.299 RESID 58 (D): HA 4.611 4.611 4.427 0.184 RESID 58 (D): C 175.200 175.200 176.934 -1.734 RESID 58 (D): CA 50.040 50.040 55.223 -5.183 RESID 58 (D): CB 37.200 37.200 40.616 -3.416 RESID 58 (D): H 8.125 8.125 7.740 0.385 RESID 59 (G): N 108.400 108.400 106.619 1.781 RESID 59 (G): C 172.500 172.500 173.313 -0.813 RESID 59 (G): CA 44.660 44.660 45.254 -0.594 RESID 59 (G): H 7.550 7.550 7.811 -0.261 RESID 60 (N): N 120.600 120.600 117.030 3.570 RESID 60 (N): HA 4.487 4.487 4.732 -0.245 RESID 60 (N): C 174.800 174.800 174.796 0.004 RESID 60 (N): CA 51.180 51.180 52.684 -1.504 RESID 60 (N): CB 37.840 37.840 39.550 -1.710 RESID 60 (N): H 8.356 8.356 8.159 0.197 RESID 61 (G): N 113.300 113.300 107.034 6.266 RESID 61 (G): C 171.100 171.100 173.790 -2.690 RESID 61 (G): CA 42.830 42.830 45.683 -2.853 RESID 61 (G): H 10.610 10.610 8.736 1.874 RESID 62 (T): N 112.900 112.900 112.267 0.633 RESID 62 (T): HA 4.756 4.756 5.219 -0.463 RESID 62 (T): C 170.500 170.500 173.437 -2.937 RESID 62 (T): CA 57.050 57.050 59.577 -2.527 RESID 62 (T): CB 69.100 69.100 72.079 -2.979 RESID 62 (T): H 8.111 8.111 7.682 0.429 RESID 63 (I): N 123.900 123.900 124.775 -0.875 RESID 63 (I): HA 5.152 5.152 4.292 0.860 RESID 63 (I): C 172.900 172.900 174.818 -1.918 RESID 63 (I): CA 57.360 57.360 60.354 -2.994 RESID 63 (I): CB 36.860 36.860 41.399 -4.539 RESID 63 (I): H 8.905 8.905 8.868 0.037 RESID 64 (D): N 128.200 128.200 126.973 1.227 RESID 64 (D): HA 5.342 5.342 4.616 0.726 RESID 64 (D): C 173.700 173.700 177.183 -3.483 RESID 64 (D): CA 49.470 49.470 55.240 -5.770 RESID 64 (D): CB 39.650 39.650 41.397 -1.747 RESID 64 (D): H 8.778 8.778 8.683 0.095 RESID 65 (F): N 118.700 118.700 119.884 -1.184 RESID 65 (F): CA 61.020 61.020 62.994 -1.974 RESID 65 (F): H 8.903 8.903 8.944 -0.041 RESID 66 (P): C 177.400 177.400 178.902 -1.502 RESID 66 (P): CA 63.960 63.960 66.481 -2.521 RESID 66 (P): CB 28.060 28.060 31.360 -3.300 RESID 67 (E): N 117.600 117.600 117.607 -0.007 RESID 67 (E): C 176.100 176.100 178.888 -2.788 RESID 67 (E): CA 56.070 56.070 59.392 -3.322 RESID 67 (E): CB 26.750 26.750 29.244 -2.494 RESID 67 (E): H 7.894 7.894 8.740 -0.846 RESID 68 (F): N 123.500 123.500 121.971 1.529 RESID 68 (F): C 174.400 174.400 177.029 -2.629 RESID 68 (F): CA 58.610 58.610 61.709 -3.099 RESID 68 (F): CB 37.520 37.520 39.028 -1.508 RESID 68 (F): H 8.826 8.826 7.771 1.055 RESID 69 (L): N 119.000 119.000 118.815 0.185 RESID 69 (L): HA 3.334 3.334 3.889 -0.555 RESID 69 (L): C 176.600 176.600 178.975 -2.375 RESID 69 (L): CA 55.350 55.350 58.333 -2.983 RESID 69 (L): CB 38.180 38.180 41.649 -3.469 RESID 69 (L): H 8.321 8.321 8.546 -0.225 RESID 70 (T): N 115.500 115.500 115.271 0.229 RESID 70 (T): HA 4.317 4.317 3.926 0.391 RESID 70 (T): C 173.400 173.400 176.349 -2.949 RESID 70 (T): CA 63.720 63.720 66.847 -3.127 RESID 70 (T): CB 65.630 65.630 68.651 -3.021 RESID 70 (T): H 7.476 7.476 7.733 -0.257 RESID 71 (M): N 121.700 121.700 121.502 0.198 RESID 71 (M): HA 3.758 3.758 3.983 -0.225 RESID 71 (M): C 175.600 175.600 177.724 -2.124 RESID 71 (M): CA 56.370 56.370 59.212 -2.842 RESID 71 (M): CB 30.590 30.590 32.621 -2.031 RESID 71 (M): H 7.774 7.774 8.520 -0.746 RESID 72 (M): N 116.900 116.900 117.160 -0.260 RESID 72 (M): HA 3.993 3.993 3.982 0.011 RESID 72 (M): C 175.900 175.900 178.287 -2.387 RESID 72 (M): CA 53.200 53.200 57.275 -4.075 RESID 72 (M): CB 28.520 28.520 30.955 -2.435 RESID 72 (M): H 8.082 8.082 8.175 -0.093 RESID 73 (A): N 122.300 122.300 122.304 -0.004 RESID 73 (A): HA 4.074 4.074 3.919 0.155 RESID 73 (A): C 177.200 177.200 179.039 -1.839 RESID 73 (A): CA 51.970 51.970 55.012 -3.042 RESID 73 (A): CB 15.740 15.740 18.331 -2.591 RESID 73 (A): H 8.149 8.149 7.800 0.349 RESID 74 (R): N 116.600 116.600 116.623 -0.023 RESID 74 (R): C 175.200 175.200 178.378 -3.178 RESID 74 (R): CA 55.560 55.560 58.690 -3.130 RESID 74 (R): CB 27.650 27.650 30.334 -2.684 RESID 74 (R): H 7.564 7.564 7.622 -0.058 RESID 75 (K): N 118.800 118.800 117.227 1.573 RESID 75 (K): HA 4.195 4.195 4.139 0.056 RESID 75 (K): C 175.100 175.100 177.700 -2.600 RESID 75 (K): CA 54.730 54.730 57.568 -2.838 RESID 75 (K): H 7.668 7.668 7.878 -0.210 RESID 76 (M): N 118.300 118.300 117.700 0.600 RESID 76 (M): HA 4.331 4.331 4.482 -0.151 RESID 76 (M): C 173.900 173.900 175.229 -1.329 RESID 76 (M): CA 54.010 54.010 53.401 0.609 RESID 76 (M): H 7.861 7.861 7.968 -0.107 RESID 77 (K): N 120.200 120.200 124.950 -4.750 RESID 77 (K): HA 4.298 4.298 4.379 -0.081 RESID 77 (K): C 173.800 173.800 176.766 -2.966 RESID 77 (K): CA 54.070 54.070 55.767 -1.697 RESID 77 (K): CB 30.370 30.370 33.796 -3.426 RESID 77 (K): H 7.797 7.797 8.435 -0.638 RESID 78 (D): N 121.400 121.400 124.645 -3.245 RESID 78 (D): HA 4.673 4.673 4.397 0.276 RESID 78 (D): C 173.900 173.900 177.794 -3.894 RESID 78 (D): CA 51.900 51.900 54.971 -3.071 RESID 78 (D): CB 38.510 38.510 41.429 -2.919 RESID 78 (D): H 8.191 8.191 8.606 -0.415 RESID 79 (T): N 114.600 114.600 110.939 3.661 RESID 79 (T): HA 4.263 4.263 4.080 0.183 RESID 79 (T): C 171.900 171.900 175.937 -4.037 RESID 79 (T): CA 59.510 59.510 65.505 -5.995 RESID 79 (T): CB 67.090 67.090 68.765 -1.675 RESID 79 (T): H 8.063 8.063 8.419 -0.356 RESID 80 (D): N 123.100 123.100 122.533 0.567 RESID 80 (D): HA 4.712 4.712 4.485 0.227 RESID 80 (D): C 173.900 173.900 178.039 -4.139 RESID 80 (D): CA 51.900 51.900 56.808 -4.908 RESID 80 (D): CB 38.670 38.670 40.023 -1.353 RESID 80 (D): H 8.423 8.423 8.660 -0.237 RESID 81 (S): N 116.900 116.900 116.401 0.499 RESID 81 (S): HA 4.498 4.498 4.102 0.396 RESID 81 (S): C 172.700 172.700 175.784 -3.084 RESID 81 (S): CA 56.360 56.360 60.648 -4.288 RESID 81 (S): CB 61.310 61.310 63.044 -1.734 RESID 81 (S): H 8.357 8.357 7.607 0.750 RESID 82 (E): N 122.800 122.800 122.761 0.039 RESID 82 (E): HA 4.128 4.128 3.847 0.281 RESID 82 (E): C 175.300 175.300 178.904 -3.604 RESID 82 (E): CA 56.270 56.270 59.852 -3.583 RESID 82 (E): CB 26.750 26.750 29.491 -2.741 RESID 82 (E): H 8.532 8.532 7.839 0.693 RESID 83 (E): N 119.400 119.400 117.325 2.075 RESID 83 (E): HA 4.034 4.034 4.156 -0.122 RESID 83 (E): C 176.000 176.000 178.916 -2.916 RESID 83 (E): CA 57.070 57.070 58.975 -1.905 RESID 83 (E): H 8.365 8.365 7.686 0.679 RESID 84 (E): N 118.700 118.700 119.427 -0.727 RESID 84 (E): HA 4.147 4.147 4.132 0.015 RESID 84 (E): C 177.000 177.000 179.402 -2.402 RESID 84 (E): CA 56.670 56.670 58.651 -1.982 RESID 84 (E): CB 26.800 26.800 29.582 -2.782 RESID 84 (E): H 8.073 8.073 7.665 0.408 RESID 85 (I): N 122.200 122.200 118.821 3.379 RESID 85 (I): HA 3.994 3.994 3.777 0.217 RESID 85 (I): C 175.300 175.300 177.466 -2.166 RESID 85 (I): CA 62.130 62.130 64.240 -2.110 RESID 85 (I): CB 34.500 34.500 37.545 -3.045 RESID 85 (I): H 8.043 8.043 8.967 -0.924 RESID 86 (R): N 121.700 121.700 119.795 1.905 RESID 86 (R): C 176.700 176.700 178.701 -2.001 RESID 86 (R): CA 57.360 57.360 59.469 -2.109 RESID 86 (R): CB 27.050 27.050 29.377 -2.327 RESID 86 (R): H 8.415 8.415 8.247 0.168 RESID 87 (E): N 118.600 118.600 119.686 -1.086 RESID 87 (E): HA 4.109 4.109 4.133 -0.024 RESID 87 (E): C 175.900 175.900 177.870 -1.970 RESID 87 (E): CA 56.430 56.430 58.944 -2.514 RESID 87 (E): CB 26.550 26.550 29.230 -2.680 RESID 87 (E): H 8.056 8.056 7.820 0.236 RESID 88 (A): N 122.000 122.000 121.003 0.997 RESID 88 (A): HA 4.218 4.218 4.157 0.061 RESID 88 (A): C 176.600 176.600 179.238 -2.638 RESID 88 (A): CA 52.450 52.450 54.404 -1.954 RESID 88 (A): CB 15.300 15.300 18.001 -2.701 RESID 88 (A): H 7.934 7.934 7.536 0.398 RESID 89 (F): N 118.900 118.900 120.493 -1.593 RESID 89 (F): HA 3.151 3.151 4.232 -1.081 RESID 89 (F): C 173.800 173.800 177.142 -3.342 RESID 89 (F): CA 59.500 59.500 61.504 -2.004 RESID 89 (F): CB 36.370 36.370 38.981 -2.611 RESID 89 (F): H 8.537 8.537 7.866 0.671 RESID 90 (R): N 115.600 115.600 119.159 -3.559 RESID 90 (R): HA 3.864 3.864 3.834 0.030 RESID 90 (R): C 175.500 175.500 178.210 -2.710 RESID 90 (R): CA 56.110 56.110 59.134 -3.024 RESID 90 (R): CB 27.650 27.650 30.114 -2.464 RESID 90 (R): H 7.656 7.656 7.640 0.016 RESID 91 (V): N 118.300 118.300 118.633 -0.333 RESID 91 (V): HA 3.487 3.487 3.676 -0.189 RESID 91 (V): C 174.700 174.700 177.935 -3.235 RESID 91 (V): CA 63.010 63.010 66.263 -3.253 RESID 91 (V): H 7.496 7.496 7.362 0.134 RESID 92 (F): N 116.300 116.300 118.434 -2.134 RESID 92 (F): C 174.300 174.300 176.042 -1.742 RESID 92 (F): CA 57.410 57.410 60.391 -2.981 RESID 92 (F): CB 37.620 37.620 39.852 -2.232 RESID 92 (F): H 7.460 7.460 8.244 -0.784 RESID 93 (D): N 116.900 116.900 117.030 -0.130 RESID 93 (D): HA 4.504 4.504 4.713 -0.209 RESID 93 (D): C 174.900 174.900 175.667 -0.767 RESID 93 (D): CA 49.540 49.540 52.665 -3.125 RESID 93 (D): H 7.821 7.821 8.035 -0.214 RESID 94 (K): N 125.900 125.900 124.265 1.635 RESID 94 (K): HA 3.888 3.888 4.083 -0.195 RESID 94 (K): C 175.700 175.700 177.375 -1.675 RESID 94 (K): CA 56.410 56.410 58.614 -2.204 RESID 94 (K): CB 30.170 30.170 32.541 -2.371 RESID 94 (K): H 7.689 7.689 8.480 -0.791 RESID 95 (D): N 114.000 114.000 115.669 -1.669 RESID 95 (D): HA 4.554 4.554 4.378 0.176 RESID 95 (D): C 175.100 175.100 177.972 -2.872 RESID 95 (D): CA 50.320 50.320 55.101 -4.781 RESID 95 (D): CB 36.990 36.990 40.785 -3.795 RESID 95 (D): H 8.179 8.179 8.154 0.025 RESID 96 (G): N 109.300 109.300 110.122 -0.822 RESID 96 (G): C 172.500 172.500 175.442 -2.942 RESID 96 (G): CA 44.500 44.500 46.872 -2.372 RESID 96 (G): H 7.765 7.765 8.060 -0.295 RESID 97 (N): N 119.600 119.600 123.138 -3.538 RESID 97 (N): HA 4.644 4.644 4.456 0.188 RESID 97 (N): C 173.400 173.400 175.179 -1.779 RESID 97 (N): CA 50.070 50.070 54.551 -4.481 RESID 97 (N): CB 35.520 35.520 38.862 -3.342 RESID 97 (N): H 8.302 8.302 8.594 -0.292 RESID 98 (G): N 113.000 113.000 105.542 7.458 RESID 98 (G): C 169.800 169.800 172.286 -2.486 RESID 98 (G): CA 42.510 42.510 43.817 -1.307 RESID 98 (G): H 10.620 10.620 7.436 3.184 RESID 99 (Y): N 115.900 115.900 117.872 -1.972 RESID 99 (Y): HA 5.036 5.036 4.698 0.338 RESID 99 (Y): C 171.900 171.900 175.838 -3.938 RESID 99 (Y): CA 53.390 53.390 57.197 -3.807 RESID 99 (Y): CB 40.530 40.530 41.456 -0.926 RESID 99 (Y): H 7.597 7.597 8.009 -0.412 RESID 100 (I): N 127.400 127.400 123.719 3.681 RESID 100 (I): HA 4.779 4.779 4.429 0.350 RESID 100 (I): C 172.900 172.900 176.038 -3.138 RESID 100 (I): CA 57.660 57.660 60.849 -3.189 RESID 100 (I): CB 35.950 35.950 38.798 -2.848 RESID 100 (I): H 10.120 10.120 8.328 1.792 RESID 101 (S): N 123.800 123.800 123.040 0.760 RESID 101 (S): C 172.600 172.600 175.750 -3.150 RESID 101 (S): CA 53.180 53.180 56.846 -3.666 RESID 101 (S): CB 63.970 63.970 65.043 -1.073 RESID 101 (S): H 8.944 8.944 8.523 0.421 RESID 102 (A): N 122.900 122.900 123.913 -1.013 RESID 102 (A): HA 3.914 3.914 4.019 -0.105 RESID 102 (A): C 176.700 176.700 178.939 -2.239 RESID 102 (A): CA 53.300 53.300 55.409 -2.109 RESID 102 (A): CB 15.450 15.450 18.344 -2.894 RESID 102 (A): H 9.178 9.178 9.008 0.170 RESID 103 (A): N 118.400 118.400 120.558 -2.158 RESID 103 (A): C 178.700 178.700 179.697 -0.997 RESID 103 (A): CA 52.550 52.550 55.086 -2.536 RESID 103 (A): CB 15.880 15.880 18.318 -2.438 RESID 103 (A): H 8.205 8.205 8.343 -0.138 RESID 104 (E): N 119.700 119.700 118.498 1.202 RESID 104 (E): C 176.600 176.600 179.000 -2.400 RESID 104 (E): CA 56.640 56.640 58.856 -2.216 RESID 104 (E): CB 26.640 26.640 29.636 -2.996 RESID 104 (E): H 7.835 7.835 7.644 0.191 RESID 105 (L): N 121.000 121.000 121.236 -0.236 RESID 105 (L): HA 4.099 4.099 4.084 0.015 RESID 105 (L): C 175.800 175.800 178.108 -2.308 RESID 105 (L): CA 55.660 55.660 57.655 -1.995 RESID 105 (L): CB 34.560 34.560 41.970 -7.410 RESID 105 (L): H 8.571 8.571 8.294 0.277 RESID 106 (R): N 117.500 117.500 118.905 -1.405 RESID 106 (R): C 176.000 176.000 177.935 -1.935 RESID 106 (R): CA 57.230 57.230 60.503 -3.273 RESID 106 (R): H 8.522 8.522 8.395 0.127 RESID 107 (H): N 119.000 119.000 117.258 1.742 RESID 107 (H): HA 4.286 4.286 4.338 -0.052 RESID 107 (H): C 174.900 174.900 177.506 -2.606 RESID 107 (H): CA 57.090 57.090 59.607 -2.517 RESID 107 (H): H 7.889 7.889 7.911 -0.022 RESID 108 (V): N 118.900 118.900 120.170 -1.270 RESID 108 (V): HA 3.485 3.485 3.701 -0.216 RESID 108 (V): C 175.400 175.400 178.149 -2.749 RESID 108 (V): CA 63.520 63.520 66.740 -3.220 RESID 108 (V): CB 29.200 29.200 31.471 -2.272 RESID 108 (V): H 7.958 7.958 7.536 0.422 RESID 109 (M): N 116.400 116.400 117.995 -1.595 RESID 109 (M): HA 4.331 4.331 4.231 0.100 RESID 109 (M): C 176.000 176.000 178.724 -2.724 RESID 109 (M): CA 54.910 54.910 57.874 -2.964 RESID 109 (M): CB 28.750 28.750 31.379 -2.629 RESID 109 (M): H 8.247 8.247 8.456 -0.209 RESID 110 (T): N 114.900 114.900 115.243 -0.343 RESID 110 (T): HA 4.152 4.152 4.065 0.087 RESID 110 (T): C 175.000 175.000 175.752 -0.752 RESID 110 (T): CA 63.270 63.270 66.125 -2.855 RESID 110 (T): CB 66.230 66.230 68.223 -1.993 RESID 110 (T): H 8.125 8.125 8.014 0.111 RESID 111 (N): N 122.200 122.200 118.217 3.983 RESID 111 (N): HA 4.437 4.437 4.450 -0.013 RESID 111 (N): C 173.700 173.700 177.529 -3.829 RESID 111 (N): CA 53.070 53.070 55.441 -2.371 RESID 111 (N): CB 35.820 35.820 38.870 -3.050 RESID 111 (N): H 7.867 7.867 7.659 0.208 RESID 112 (L): N 119.100 119.100 119.838 -0.738 RESID 112 (L): HA 4.333 4.333 4.099 0.234 RESID 112 (L): C 174.700 174.700 176.715 -2.015 RESID 112 (L): CA 52.760 52.760 56.492 -3.732 RESID 112 (L): CB 39.450 39.450 42.789 -3.339 RESID 112 (L): H 7.850 7.850 7.407 0.443 RESID 113 (G): N 106.800 106.800 104.278 2.522 RESID 113 (G): C 171.700 171.700 172.179 -0.479 RESID 113 (G): CA 42.790 42.790 45.156 -2.366 RESID 113 (G): H 7.830 7.830 7.467 0.363 RESID 114 (E): N 120.600 120.600 119.483 1.117 RESID 114 (E): HA 4.400 4.400 4.652 -0.252 RESID 114 (E): C 172.800 172.800 177.182 -4.382 RESID 114 (E): CA 52.670 52.670 56.120 -3.450 RESID 114 (E): CB 27.960 27.960 30.522 -2.562 RESID 114 (E): H 7.914 7.914 8.663 -0.749 RESID 115 (K): N 124.000 124.000 120.094 3.906 RESID 115 (K): HA 4.357 4.357 4.097 0.260 RESID 115 (K): C 173.000 173.000 176.257 -3.257 RESID 115 (K): CA 53.020 53.020 58.550 -5.530 RESID 115 (K): CB 29.410 29.410 32.712 -3.302 RESID 115 (K): H 8.505 8.505 8.471 0.034 RESID 116 (L): N 125.000 125.000 116.195 8.805 RESID 116 (L): HA 4.759 4.759 4.552 0.207 RESID 116 (L): C 175.300 175.300 176.593 -1.293 RESID 116 (L): CA 51.420 51.420 52.658 -1.238 RESID 116 (L): CB 42.110 42.110 44.213 -2.103 RESID 116 (L): H 8.076 8.076 7.550 0.526 RESID 117 (T): N 114.500 114.500 110.650 3.850 RESID 117 (T): HA 4.453 4.453 4.223 0.230 RESID 117 (T): C 172.800 172.800 174.484 -1.684 RESID 117 (T): CA 57.970 57.970 62.095 -4.125 RESID 117 (T): CB 68.610 68.610 69.852 -1.242 RESID 117 (T): H 9.116 9.116 8.359 0.757 RESID 118 (D): N 121.000 121.000 119.285 1.715 RESID 118 (D): HA 4.196 4.196 4.633 -0.437 RESID 118 (D): C 175.900 175.900 177.598 -1.698 RESID 118 (D): CA 55.360 55.360 56.292 -0.932 RESID 118 (D): CB 37.110 37.110 40.953 -3.843 RESID 118 (D): H 8.847 8.847 8.658 0.189 RESID 119 (E): N 119.100 119.100 119.343 -0.243 RESID 119 (E): HA 4.070 4.070 4.450 -0.380 RESID 119 (E): C 176.500 176.500 177.541 -1.041 RESID 119 (E): CA 57.280 57.280 58.660 -1.380 RESID 119 (E): CB 26.430 26.430 29.620 -3.190 RESID 119 (E): H 8.626 8.626 8.451 0.175 RESID 120 (E): N 120.500 120.500 118.630 1.870 RESID 120 (E): HA 3.990 3.990 4.063 -0.073 RESID 120 (E): C 177.400 177.400 178.671 -1.271 RESID 120 (E): CA 56.590 56.590 59.393 -2.803 RESID 120 (E): CB 27.790 27.790 28.103 -0.313 RESID 120 (E): H 7.724 7.724 8.854 -1.130 RESID 121 (V): N 121.100 121.100 115.185 5.915 RESID 121 (V): HA 3.587 3.587 3.772 -0.185 RESID 121 (V): C 174.600 174.600 177.799 -3.199 RESID 121 (V): CA 64.310 64.310 65.513 -1.203 RESID 121 (V): CB 28.380 28.380 31.210 -2.830 RESID 121 (V): H 8.062 8.062 8.044 0.018 RESID 122 (D): N 119.600 119.600 121.379 -1.779 RESID 122 (D): HA 4.309 4.309 4.373 -0.064 RESID 122 (D): C 176.500 176.500 178.186 -1.686 RESID 122 (D): CA 55.000 55.000 57.308 -2.308 RESID 122 (D): CB 37.900 37.900 40.269 -2.369 RESID 122 (D): H 8.007 8.007 7.730 0.277 RESID 123 (E): N 119.300 119.300 117.856 1.444 RESID 123 (E): HA 3.998 3.998 4.272 -0.274 RESID 123 (E): C 175.400 175.400 178.339 -2.939 RESID 123 (E): CA 56.660 56.660 57.943 -1.283 RESID 123 (E): CB 26.790 26.790 30.388 -3.598 RESID 123 (E): H 7.967 7.967 8.360 -0.393 RESID 124 (M): N 119.600 119.600 120.943 -1.343 RESID 124 (M): HA 4.033 4.033 4.274 -0.241 RESID 124 (M): C 176.500 176.500 178.469 -1.969 RESID 124 (M): CA 56.970 56.970 58.212 -1.242 RESID 124 (M): CB 30.470 30.470 32.466 -1.996 RESID 124 (M): H 7.789 7.789 8.514 -0.725 RESID 125 (I): N 118.500 118.500 116.657 1.843 RESID 125 (I): HA 3.499 3.499 3.769 -0.270 RESID 125 (I): C 174.600 174.600 177.437 -2.837 RESID 125 (I): CA 61.190 61.190 63.766 -2.576 RESID 125 (I): CB 33.510 33.510 37.499 -3.989 RESID 125 (I): H 7.940 7.940 7.746 0.194 RESID 126 (R): N 118.300 118.300 119.722 -1.422 RESID 126 (R): HA 4.008 4.008 4.047 -0.039 RESID 126 (R): C 176.800 176.800 178.282 -1.482 RESID 126 (R): CA 57.100 57.100 59.395 -2.295 RESID 126 (R): CB 27.570 27.570 30.335 -2.765 RESID 126 (R): H 8.168 8.168 7.238 0.930 RESID 127 (E): N 116.300 116.300 119.487 -3.187 RESID 127 (E): HA 3.983 3.983 4.202 -0.219 RESID 127 (E): C 174.700 174.700 177.493 -2.793 RESID 127 (E): CA 55.880 55.880 58.271 -2.391 RESID 127 (E): CB 26.940 26.940 29.597 -2.657 RESID 127 (E): H 7.918 7.918 7.975 -0.057 RESID 128 (A): N 119.100 119.100 119.973 -0.873 RESID 128 (A): HA 4.418 4.418 4.032 0.386 RESID 128 (A): CA 49.510 49.510 53.675 -4.165 RESID 128 (A): CB 18.740 18.740 18.838 -0.098 RESID 128 (A): H 7.354 7.354 7.634 -0.280 RESID 129 (D): N 117.400 117.400 117.635 -0.235 RESID 129 (D): HA 4.502 4.502 4.660 -0.158 RESID 129 (D): C 173.400 173.400 176.987 -3.587 RESID 129 (D): CA 51.410 51.410 53.081 -1.671 RESID 129 (D): CB 37.700 37.700 41.912 -4.212 RESID 129 (D): H 7.871 7.871 7.671 0.200 RESID 130 (I): N 128.000 128.000 121.364 6.636 RESID 130 (I): HA 3.917 3.917 3.953 -0.036 RESID 130 (I): C 175.300 175.300 176.429 -1.129 RESID 130 (I): CA 60.710 60.710 62.427 -1.717 RESID 130 (I): CB 35.810 35.810 37.462 -1.652 RESID 130 (I): H 8.384 8.384 8.487 -0.103 RESID 131 (D): N 116.800 116.800 121.893 -5.093 RESID 131 (D): HA 4.550 4.550 4.518 0.032 RESID 131 (D): C 175.600 175.600 177.561 -1.961 RESID 131 (D): CA 51.220 51.220 55.853 -4.633 RESID 131 (D): CB 37.230 37.230 41.144 -3.914 RESID 131 (D): H 8.281 8.281 7.845 0.436 RESID 132 (G): N 108.500 108.500 106.699 1.801 RESID 132 (G): C 172.600 172.600 174.872 -2.272 RESID 132 (G): CA 44.850 44.850 46.095 -1.245 RESID 132 (G): H 7.575 7.575 8.856 -1.281 RESID 133 (D): N 120.800 120.800 119.243 1.557 RESID 133 (D): HA 4.464 4.464 4.586 -0.122 RESID 133 (D): C 174.900 174.900 177.151 -2.251 RESID 133 (D): CA 50.990 50.990 53.077 -2.087 RESID 133 (D): CB 37.590 37.590 40.661 -3.071 RESID 133 (D): H 8.326 8.326 8.007 0.319 RESID 134 (G): N 112.900 112.900 109.095 3.805 RESID 134 (G): C 170.200 170.200 172.844 -2.644 RESID 134 (G): CA 43.050 43.050 45.437 -2.386 RESID 134 (G): H 10.310 10.310 7.748 2.562 RESID 135 (Q): N 115.400 115.400 120.843 -5.443 RESID 135 (Q): HA 4.860 4.860 4.753 0.107 RESID 135 (Q): C 172.100 172.100 173.623 -1.523 RESID 135 (Q): CA 50.530 50.530 54.414 -3.884 RESID 135 (Q): CB 30.020 30.020 32.941 -2.921 RESID 135 (Q): H 7.937 7.937 8.107 -0.170 RESID 136 (V): N 125.500 125.500 121.875 3.625 RESID 136 (V): HA 5.190 5.190 4.604 0.586 RESID 136 (V): C 173.200 173.200 174.597 -1.397 RESID 136 (V): CA 59.100 59.100 60.748 -1.648 RESID 136 (V): CB 30.920 30.920 34.746 -3.826 RESID 136 (V): H 9.112 9.112 8.595 0.517 RESID 137 (N): N 129.000 129.000 122.971 6.029 RESID 137 (N): HA 5.232 5.232 5.279 -0.047 RESID 137 (N): C 172.200 172.200 174.834 -2.634 RESID 137 (N): CA 48.460 48.460 51.908 -3.448 RESID 137 (N): CB 35.690 35.690 41.779 -6.089 RESID 137 (N): H 9.509 9.509 7.876 1.633 RESID 138 (Y): N 118.400 118.400 122.866 -4.466 RESID 138 (Y): HA 3.424 3.424 4.405 -0.981 RESID 138 (Y): C 173.500 173.500 177.224 -3.724 RESID 138 (Y): CA 60.030 60.030 62.584 -2.554 RESID 138 (Y): H 8.420 8.420 9.232 -0.812 RESID 139 (E): N 118.400 118.400 118.177 0.223 RESID 139 (E): HA 3.641 3.641 3.747 -0.105 RESID 139 (E): C 177.900 177.900 178.992 -1.092 RESID 139 (E): CA 57.740 57.740 60.138 -2.398 RESID 139 (E): CB 26.390 26.390 28.620 -2.230 RESID 139 (E): H 8.066 8.066 8.969 -0.903 RESID 140 (E): N 119.900 119.900 119.099 0.801 RESID 140 (E): C 176.700 176.700 178.702 -2.002 RESID 140 (E): CA 55.900 55.900 59.068 -3.168 RESID 140 (E): CB 27.200 27.200 29.132 -1.932 RESID 140 (E): H 8.728 8.728 8.312 0.416 RESID 141 (F): N 124.600 124.600 119.710 4.890 RESID 141 (F): HA 3.984 3.984 4.124 -0.140 RESID 141 (F): C 174.200 174.200 177.689 -3.489 RESID 141 (F): CA 58.960 58.960 62.058 -3.098 RESID 141 (F): CB 37.270 37.270 38.509 -1.239 RESID 141 (F): H 8.920 8.920 7.753 1.167 RESID 142 (V): N 119.300 119.300 117.685 1.615 RESID 142 (V): HA 3.121 3.121 3.524 -0.403 RESID 142 (V): C 176.900 176.900 177.235 -0.335 RESID 142 (V): CA 64.430 64.430 65.961 -1.531 RESID 142 (V): H 8.536 8.536 7.378 1.158 RESID 143 (Q): N 118.200 118.200 116.480 1.720 RESID 143 (Q): HA 3.851 3.851 3.999 -0.148 RESID 143 (Q): C 175.300 175.300 177.553 -2.253 RESID 143 (Q): CA 56.260 56.260 57.473 -1.213 RESID 143 (Q): H 7.404 7.404 7.242 0.162 RESID 144 (M): N 119.400 119.400 117.492 1.908 RESID 144 (M): HA 4.107 4.107 4.109 -0.002 RESID 144 (M): C 175.400 175.400 176.680 -1.280 RESID 144 (M): CA 55.500 55.500 58.037 -2.537 RESID 144 (M): CB 30.460 30.460 33.363 -2.903 RESID 144 (M): H 7.878 7.878 7.769 0.109 RESID 145 (M): N 115.000 115.000 116.921 -1.921 RESID 145 (M): HA 4.281 4.281 4.583 -0.302 RESID 145 (M): C 174.900 174.900 174.569 0.331 RESID 145 (M): CA 52.740 52.740 55.655 -2.915 RESID 145 (M): H 7.852 7.852 7.522 0.330 RESID 146 (T): N 111.100 111.100 115.947 -4.847 RESID 146 (T): HA 4.306 4.306 4.474 -0.168 RESID 146 (T): C 171.600 171.600 173.863 -2.263 RESID 146 (T): CA 59.830 59.830 61.973 -2.143 RESID 146 (T): CB 67.510 67.510 68.773 -1.263 RESID 146 (T): H 7.571 7.571 8.217 -0.646 RESID 147 (A): N 126.300 126.300 125.808 0.492 RESID 147 (A): HA 4.300 4.300 4.090 0.210 RESID 147 (A): C 174.000 174.000 177.006 -3.006 RESID 147 (A): CA 50.190 50.190 54.117 -3.927 RESID 147 (A): CB 16.480 16.480 19.466 -2.986 RESID 147 (A): H 7.723 7.723 7.885 -0.162 N HA C CA CB H RESID 3 (Q): ----- 0.206 -2.632 -3.949 -2.412 -0.346 RESID 4 (L): 2.752 -0.044 -0.175 -2.382 -2.626 0.085 RESID 5 (T): -3.570 0.155 -2.176 -2.381 -2.763 0.659 RESID 6 (E): -1.105 -0.066 -1.134 -1.434 -2.770 -0.015 RESID 7 (E): 1.371 0.069 -2.473 -1.879 -2.800 -0.095 RESID 8 (Q): 2.368 -0.488 -3.268 -2.429 -1.996 0.203 RESID 9 (I): -1.215 -0.146 -2.750 -1.177 -2.779 0.841 RESID 10 (A): 0.077 ----- -0.628 -2.124 -2.503 -0.317 RESID 11 (E): -0.197 0.217 -1.294 -2.477 -2.827 0.069 RESID 12 (F): 2.340 0.701 -1.757 -4.684 -3.567 0.204 RESID 13 (K): 3.485 -0.089 -2.372 -2.186 -3.051 1.511 RESID 14 (E): 2.295 -0.080 -2.188 -1.938 -2.861 -0.524 RESID 15 (A): 1.072 0.310 -2.699 -1.959 -2.517 0.091 RESID 16 (F): 0.891 -1.285 -2.693 -1.875 -2.154 0.983 RESID 17 (S): -1.779 -0.127 -3.269 -1.504 -2.834 0.103 RESID 18 (L): -2.825 0.078 -2.306 -3.133 -2.558 0.237 RESID 19 (F): 0.038 ----- -3.903 -4.680 -0.129 -0.230 RESID 20 (D): -0.725 0.013 -3.581 -4.758 -4.707 -0.029 RESID 21 (K): 5.063 0.077 -2.159 -3.204 -2.161 0.071 RESID 22 (D): -2.872 0.222 -2.091 -5.541 -4.082 0.304 RESID 23 (G): 0.135 ----- -1.333 -0.047 ----- -0.061 RESID 24 (D): 0.163 0.085 -1.604 -5.307 -5.921 -0.339 RESID 25 (G): 5.695 ----- -2.448 -1.764 ----- 2.587 RESID 26 (T): -8.761 0.893 -2.416 -4.764 -2.287 -0.393 RESID 27 (I): 0.018 0.433 -1.505 -1.842 -2.799 1.571 RESID 28 (T): 0.286 -0.210 -2.168 -2.639 -2.859 0.831 RESID 29 (T): -0.289 0.146 -2.033 -2.352 -3.421 0.140 RESID 30 (K): -0.942 0.162 -1.471 -2.826 -2.314 -0.077 RESID 31 (E): 2.384 0.076 -2.843 -2.484 -2.605 0.125 RESID 32 (L): -0.368 -0.252 -2.557 -1.969 -2.039 0.886 RESID 33 (G): 1.291 ----- -3.576 -1.800 ----- -0.218 RESID 34 (T): -1.433 -0.052 -1.872 -2.269 -2.527 0.409 RESID 35 (V): 0.724 -0.165 -0.514 -2.390 -3.039 -0.452 RESID 36 (M): 1.208 0.040 -1.298 -1.244 ----- 1.004 RESID 37 (R): 1.242 0.747 -0.884 -2.770 ----- 0.457 RESID 38 (S): 2.761 0.181 -3.892 -2.191 -2.737 -0.021 RESID 39 (L): 2.468 -0.076 -2.960 -1.999 ----- -0.078 RESID 40 (G): -2.497 ----- -2.619 -3.595 ----- -0.233 RESID 41 (Q): -4.363 0.026 -1.962 -3.434 -3.432 -0.795 RESID 42 (N): -6.383 -0.164 ----- -0.925 ----- 0.318 RESID 43 (P): ----- 0.678 -3.496 -6.066 -2.262 ----- RESID 44 (T): -0.166 0.747 -4.221 -8.809 0.151 0.774 RESID 45 (E): 0.617 -0.321 -2.109 -0.821 -3.154 0.215 RESID 46 (A): -3.230 0.071 -1.830 -2.960 -2.375 0.016 RESID 47 (E): 0.813 -0.146 -1.839 -2.317 -2.610 -0.243 RESID 48 (L): 0.654 0.050 -2.750 -1.827 -1.665 0.694 RESID 49 (Q): -1.706 -0.017 -2.147 -3.252 -2.343 -0.019 RESID 50 (D): 1.128 -0.063 -2.311 -1.917 -3.034 0.407 RESID 51 (M): -1.410 -0.068 -1.963 -2.461 -2.162 0.534 RESID 52 (I): -1.200 -0.018 -2.773 -3.568 1.576 -1.160 RESID 53 (N): -0.074 0.008 -2.677 -3.324 -2.826 0.661 RESID 54 (E): -4.420 -0.035 -3.367 -3.085 -1.976 -0.335 RESID 55 (V): -10.189 0.563 -4.413 -7.086 ----- -0.533 RESID 56 (D): 7.444 0.101 ----- -3.879 -3.522 -0.483 RESID 57 (A): 10.590 -0.025 -1.645 -1.558 -1.171 0.555 RESID 58 (D): -4.299 0.184 -1.734 -5.183 -3.416 0.385 RESID 59 (G): 1.781 ----- -0.813 -0.594 ----- -0.261 RESID 60 (N): 3.570 -0.245 0.004 -1.504 -1.710 0.197 RESID 61 (G): 6.266 ----- -2.690 -2.853 ----- 1.874 RESID 62 (T): 0.633 -0.463 -2.937 -2.527 -2.979 0.429 RESID 63 (I): -0.875 0.860 -1.918 -2.994 -4.539 0.037 RESID 64 (D): 1.227 0.726 -3.483 -5.770 -1.747 0.095 RESID 65 (F): -1.184 ----- ----- -1.974 ----- -0.041 RESID 66 (P): ----- ----- -1.502 -2.521 -3.300 ----- RESID 67 (E): -0.007 ----- -2.788 -3.322 -2.494 -0.846 RESID 68 (F): 1.529 ----- -2.629 -3.099 -1.508 1.055 RESID 69 (L): 0.185 -0.555 -2.375 -2.983 -3.469 -0.225 RESID 70 (T): 0.229 0.391 -2.949 -3.127 -3.021 -0.257 RESID 71 (M): 0.198 -0.225 -2.124 -2.842 -2.031 -0.746 RESID 72 (M): -0.260 0.011 -2.387 -4.075 -2.435 -0.093 RESID 73 (A): -0.004 0.155 -1.839 -3.042 -2.591 0.349 RESID 74 (R): -0.023 ----- -3.178 -3.130 -2.684 -0.058 RESID 75 (K): 1.573 0.056 -2.600 -2.838 ----- -0.210 RESID 76 (M): 0.600 -0.151 -1.329 0.609 ----- -0.107 RESID 77 (K): -4.750 -0.081 -2.966 -1.697 -3.426 -0.638 RESID 78 (D): -3.245 0.276 -3.894 -3.071 -2.919 -0.415 RESID 79 (T): 3.661 0.183 -4.037 -5.995 -1.675 -0.356 RESID 80 (D): 0.567 0.227 -4.139 -4.908 -1.353 -0.237 RESID 81 (S): 0.499 0.396 -3.084 -4.288 -1.734 0.750 RESID 82 (E): 0.039 0.281 -3.604 -3.583 -2.741 0.693 RESID 83 (E): 2.075 -0.122 -2.916 -1.905 ----- 0.679 RESID 84 (E): -0.727 0.015 -2.402 -1.982 -2.782 0.408 RESID 85 (I): 3.379 0.217 -2.166 -2.110 -3.045 -0.924 RESID 86 (R): 1.905 ----- -2.001 -2.109 -2.327 0.168 RESID 87 (E): -1.086 -0.024 -1.970 -2.514 -2.680 0.236 RESID 88 (A): 0.997 0.061 -2.638 -1.954 -2.701 0.398 RESID 89 (F): -1.593 -1.081 -3.342 -2.004 -2.611 0.671 RESID 90 (R): -3.559 0.030 -2.710 -3.024 -2.464 0.016 RESID 91 (V): -0.333 -0.189 -3.235 -3.253 ----- 0.134 RESID 92 (F): -2.134 ----- -1.742 -2.981 -2.232 -0.784 RESID 93 (D): -0.130 -0.209 -0.767 -3.125 ----- -0.214 RESID 94 (K): 1.635 -0.195 -1.675 -2.204 -2.371 -0.791 RESID 95 (D): -1.669 0.176 -2.872 -4.781 -3.795 0.025 RESID 96 (G): -0.822 ----- -2.942 -2.372 ----- -0.295 RESID 97 (N): -3.538 0.188 -1.779 -4.481 -3.342 -0.292 RESID 98 (G): 7.458 ----- -2.486 -1.307 ----- 3.184 RESID 99 (Y): -1.972 0.338 -3.938 -3.807 -0.926 -0.412 RESID 100 (I): 3.681 0.350 -3.138 -3.189 -2.848 1.792 RESID 101 (S): 0.760 ----- -3.150 -3.666 -1.073 0.421 RESID 102 (A): -1.013 -0.105 -2.239 -2.109 -2.894 0.170 RESID 103 (A): -2.158 ----- -0.997 -2.536 -2.438 -0.138 RESID 104 (E): 1.202 ----- -2.400 -2.216 -2.996 0.191 RESID 105 (L): -0.236 0.015 -2.308 -1.995 -7.410 0.277 RESID 106 (R): -1.405 ----- -1.935 -3.273 ----- 0.127 RESID 107 (H): 1.742 -0.052 -2.606 -2.517 ----- -0.022 RESID 108 (V): -1.270 -0.216 -2.749 -3.220 -2.272 0.422 RESID 109 (M): -1.595 0.100 -2.724 -2.964 -2.629 -0.209 RESID 110 (T): -0.343 0.087 -0.752 -2.855 -1.993 0.111 RESID 111 (N): 3.983 -0.013 -3.829 -2.371 -3.050 0.208 RESID 112 (L): -0.738 0.234 -2.015 -3.732 -3.339 0.443 RESID 113 (G): 2.522 ----- -0.479 -2.366 ----- 0.363 RESID 114 (E): 1.117 -0.252 -4.382 -3.450 -2.562 -0.749 RESID 115 (K): 3.906 0.260 -3.257 -5.530 -3.302 0.034 RESID 116 (L): 8.805 0.207 -1.293 -1.238 -2.103 0.526 RESID 117 (T): 3.850 0.230 -1.684 -4.125 -1.242 0.757 RESID 118 (D): 1.715 -0.437 -1.698 -0.932 -3.843 0.189 RESID 119 (E): -0.243 -0.380 -1.041 -1.380 -3.190 0.175 RESID 120 (E): 1.870 -0.073 -1.271 -2.803 -0.313 -1.130 RESID 121 (V): 5.915 -0.185 -3.199 -1.203 -2.830 0.018 RESID 122 (D): -1.779 -0.064 -1.686 -2.308 -2.369 0.277 RESID 123 (E): 1.444 -0.274 -2.939 -1.283 -3.598 -0.393 RESID 124 (M): -1.343 -0.241 -1.969 -1.242 -1.996 -0.725 RESID 125 (I): 1.843 -0.270 -2.837 -2.576 -3.989 0.194 RESID 126 (R): -1.422 -0.039 -1.482 -2.295 -2.765 0.930 RESID 127 (E): -3.187 -0.219 -2.793 -2.391 -2.657 -0.057 RESID 128 (A): -0.873 0.386 ----- -4.165 -0.098 -0.280 RESID 129 (D): -0.235 -0.158 -3.587 -1.671 -4.212 0.200 RESID 130 (I): 6.636 -0.036 -1.129 -1.717 -1.652 -0.103 RESID 131 (D): -5.093 0.032 -1.961 -4.633 -3.914 0.436 RESID 132 (G): 1.801 ----- -2.272 -1.245 ----- -1.281 RESID 133 (D): 1.557 -0.122 -2.251 -2.087 -3.071 0.319 RESID 134 (G): 3.805 ----- -2.644 -2.386 ----- 2.562 RESID 135 (Q): -5.443 0.107 -1.523 -3.884 -2.921 -0.170 RESID 136 (V): 3.625 0.586 -1.397 -1.648 -3.826 0.517 RESID 137 (N): 6.029 -0.047 -2.634 -3.448 -6.089 1.633 RESID 138 (Y): -4.466 -0.981 -3.724 -2.554 ----- -0.812 RESID 139 (E): 0.223 -0.105 -1.092 -2.398 -2.230 -0.903 RESID 140 (E): 0.801 ----- -2.002 -3.168 -1.932 0.416 RESID 141 (F): 4.890 -0.140 -3.489 -3.098 -1.239 1.167 RESID 142 (V): 1.615 -0.403 -0.335 -1.531 ----- 1.158 RESID 143 (Q): 1.720 -0.148 -2.253 -1.213 ----- 0.162 RESID 144 (M): 1.908 -0.002 -1.280 -2.537 -2.903 0.109 RESID 145 (M): -1.921 -0.302 0.331 -2.915 ----- 0.330 RESID 146 (T): -4.847 -0.168 -2.263 -2.143 -1.263 -0.646 RESID 147 (A): 0.492 0.210 -3.006 -3.927 -2.986 -0.162 DATA CS_STAT_INFO N RMS: 3.075 ppm Count: 143 Average Difference: -0.308 +/- 3.071 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 142 Average Difference: -0.026 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 2.509 ppm Count: 142 Average Difference: 2.326 +/- 0.945 ppm DATA CS_STAT_INFO CA RMS: 3.084 ppm Count: 146 Average Difference: 2.785 +/- 1.328 ppm DATA CS_STAT_INFO CB RMS: 2.861 ppm Count: 118 Average Difference: 2.635 +/- 1.120 ppm DATA CS_STAT_INFO HN RMS: 0.700 ppm Count: 144 Average Difference: -0.160 +/- 0.684 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (D): N 118.400 118.400 121.041 -2.641 RESID 2 (D): HA 4.614 4.614 4.725 -0.111 RESID 2 (D): C 173.000 173.000 176.210 -3.210 RESID 2 (D): CA 52.020 52.020 54.042 -2.022 RESID 2 (D): CB 38.820 38.820 41.443 -2.623 RESID 2 (D): H 8.311 8.311 8.309 0.002 RESID 3 (Q): HA 4.354 4.354 4.175 0.179 RESID 3 (Q): C 173.000 173.000 175.490 -2.490 RESID 3 (Q): CA 52.910 52.910 56.525 -3.615 RESID 3 (Q): CB 27.150 27.150 29.540 -2.390 RESID 3 (Q): H 8.321 8.321 8.678 -0.357 RESID 4 (L): N 123.200 123.200 120.662 2.538 RESID 4 (L): HA 4.650 4.650 4.673 -0.023 RESID 4 (L): C 175.100 175.100 175.198 -0.098 RESID 4 (L): CA 51.790 51.790 54.353 -2.563 RESID 4 (L): CB 40.860 40.860 43.600 -2.740 RESID 4 (L): H 8.268 8.268 8.540 -0.272 RESID 5 (T): N 113.000 113.000 115.393 -2.393 RESID 5 (T): HA 4.754 4.754 4.569 0.185 RESID 5 (T): C 172.800 172.800 174.811 -2.011 RESID 5 (T): CA 57.880 57.880 60.136 -2.256 RESID 5 (T): CB 68.480 68.480 71.723 -3.243 RESID 5 (T): H 8.682 8.682 8.084 0.598 RESID 6 (E): N 120.500 120.500 122.470 -1.970 RESID 6 (E): HA 3.963 3.963 4.001 -0.038 RESID 6 (E): C 176.800 176.800 177.869 -1.069 RESID 6 (E): CA 57.430 57.430 59.221 -1.791 RESID 6 (E): CB 26.520 26.520 29.429 -2.909 RESID 6 (E): H 8.990 8.990 9.009 -0.019 RESID 7 (E): N 119.600 119.600 118.920 0.680 RESID 7 (E): HA 4.069 4.069 3.990 0.079 RESID 7 (E): C 176.500 176.500 179.032 -2.532 RESID 7 (E): CA 57.380 57.380 59.602 -2.222 RESID 7 (E): CB 26.430 26.430 29.256 -2.826 RESID 7 (E): H 8.668 8.668 8.712 -0.044 RESID 8 (Q): N 120.100 120.100 118.093 2.007 RESID 8 (Q): HA 3.869 3.869 4.152 -0.283 RESID 8 (Q): C 175.700 175.700 178.847 -3.147 RESID 8 (Q): CA 55.950 55.950 58.584 -2.634 RESID 8 (Q): CB 26.810 26.810 28.758 -1.948 RESID 8 (Q): H 7.721 7.721 7.648 0.073 RESID 9 (I): N 119.600 119.600 119.907 -0.307 RESID 9 (I): HA 3.712 3.712 3.670 0.042 RESID 9 (I): C 175.100 175.100 177.985 -2.885 RESID 9 (I): CA 63.530 63.530 64.559 -1.029 RESID 9 (I): CB 35.080 35.080 37.828 -2.748 RESID 9 (I): H 8.373 8.373 7.400 0.973 RESID 10 (A): N 121.300 121.300 122.771 -1.471 RESID 10 (A): C 178.400 178.400 179.307 -0.907 RESID 10 (A): CA 52.790 52.790 55.530 -2.740 RESID 10 (A): CB 15.360 15.360 18.018 -2.658 RESID 10 (A): H 7.984 7.984 8.602 -0.618 RESID 11 (E): N 119.500 119.500 118.995 0.505 RESID 11 (E): HA 4.147 4.147 3.912 0.235 RESID 11 (E): C 177.900 177.900 179.214 -1.314 RESID 11 (E): CA 56.670 56.670 59.341 -2.671 RESID 11 (E): CB 26.500 26.500 29.404 -2.904 RESID 11 (E): H 7.779 7.779 7.995 -0.216 RESID 12 (F): N 120.200 120.200 117.457 2.743 RESID 12 (F): HA 5.020 5.020 4.366 0.654 RESID 12 (F): C 176.100 176.100 178.032 -1.932 RESID 12 (F): CA 56.610 56.610 61.135 -4.525 RESID 12 (F): CB 35.280 35.280 38.743 -3.463 RESID 12 (F): H 8.562 8.562 8.175 0.387 RESID 13 (K): N 123.500 123.500 120.085 3.415 RESID 13 (K): HA 3.989 3.989 4.188 -0.199 RESID 13 (K): C 176.700 176.700 179.715 -3.015 RESID 13 (K): CA 57.520 57.520 59.523 -2.003 RESID 13 (K): CB 29.310 29.310 32.249 -2.939 RESID 13 (K): H 9.161 9.161 7.799 1.362 RESID 14 (E): N 120.400 120.400 119.102 1.298 RESID 14 (E): HA 4.125 4.125 4.202 -0.077 RESID 14 (E): C 176.800 176.800 178.903 -2.103 RESID 14 (E): CA 56.730 56.730 58.856 -2.126 RESID 14 (E): CB 26.600 26.600 29.377 -2.777 RESID 14 (E): H 7.786 7.786 8.586 -0.800 RESID 15 (A): N 122.600 122.600 121.642 0.958 RESID 15 (A): HA 4.283 4.283 4.045 0.238 RESID 15 (A): C 176.400 176.400 179.006 -2.606 RESID 15 (A): CA 52.590 52.590 54.473 -1.883 RESID 15 (A): CB 15.540 15.540 17.962 -2.421 RESID 15 (A): H 7.981 7.981 8.039 -0.058 RESID 16 (F): N 119.400 119.400 119.386 0.014 RESID 16 (F): HA 3.206 3.206 4.379 -1.173 RESID 16 (F): C 174.600 174.600 177.254 -2.654 RESID 16 (F): CA 59.360 59.360 61.608 -2.248 RESID 16 (F): CB 37.040 37.040 39.235 -2.195 RESID 16 (F): H 8.796 8.796 7.814 0.982 RESID 17 (S): N 112.600 112.600 114.185 -1.585 RESID 17 (S): HA 4.028 4.028 4.525 -0.497 RESID 17 (S): C 172.400 172.400 176.329 -3.929 RESID 17 (S): CA 58.820 58.820 60.959 -2.139 RESID 17 (S): CB 60.680 60.680 62.817 -2.137 RESID 17 (S): H 7.898 7.898 8.070 -0.172 RESID 18 (L): N 121.000 121.000 123.776 -2.776 RESID 18 (L): HA 3.995 3.995 3.999 -0.004 RESID 18 (L): C 175.300 175.300 177.928 -2.628 RESID 18 (L): CA 54.490 54.490 57.624 -3.134 RESID 18 (L): CB 38.870 38.870 41.548 -2.678 RESID 18 (L): H 7.426 7.426 7.172 0.254 RESID 19 (F): N 115.200 115.200 115.819 -0.619 RESID 19 (F): C 174.100 174.100 178.169 -4.069 RESID 19 (F): CA 56.640 56.640 61.748 -5.108 RESID 19 (F): CB 38.250 38.250 38.331 -0.081 RESID 19 (F): H 7.309 7.309 7.742 -0.433 RESID 20 (D): N 117.700 117.700 118.306 -0.606 RESID 20 (D): HA 4.540 4.540 4.656 -0.116 RESID 20 (D): C 174.500 174.500 178.053 -3.553 RESID 20 (D): CA 49.720 49.720 54.427 -4.707 RESID 20 (D): CB 36.200 36.200 41.212 -5.012 RESID 20 (D): H 7.814 7.814 7.882 -0.068 RESID 21 (K): N 124.400 124.400 119.368 5.032 RESID 21 (K): HA 3.954 3.954 3.923 0.031 RESID 21 (K): C 175.500 175.500 177.528 -2.028 RESID 21 (K): CA 55.890 55.890 59.156 -3.266 RESID 21 (K): CB 30.060 30.060 32.333 -2.273 RESID 21 (K): H 7.652 7.652 7.912 -0.260 RESID 22 (D): N 113.900 113.900 116.678 -2.778 RESID 22 (D): HA 4.585 4.585 4.392 0.193 RESID 22 (D): C 175.000 175.000 176.984 -1.984 RESID 22 (D): CA 50.130 50.130 55.556 -5.426 RESID 22 (D): CB 36.910 36.910 40.956 -4.046 RESID 22 (D): H 8.056 8.056 7.924 0.132 RESID 23 (G): N 109.200 109.200 108.974 0.226 RESID 23 (G): C 172.300 172.300 173.762 -1.462 RESID 23 (G): CA 44.590 44.590 44.409 0.181 RESID 23 (G): H 7.660 7.660 7.688 -0.028 RESID 24 (D): N 118.600 118.600 118.787 -0.187 RESID 24 (D): HA 4.617 4.617 4.522 0.095 RESID 24 (D): C 174.200 174.200 176.222 -2.022 RESID 24 (D): CA 49.970 49.970 55.672 -5.702 RESID 24 (D): CB 35.090 35.090 40.903 -5.813 RESID 24 (D): H 8.052 8.052 8.438 -0.386 RESID 25 (G): N 113.400 113.400 108.768 4.632 RESID 25 (G): C 170.600 170.600 173.056 -2.456 RESID 25 (G): CA 43.160 43.160 45.260 -2.100 RESID 25 (G): H 10.570 10.570 7.883 2.687 RESID 26 (T): N 109.100 109.100 116.630 -7.530 RESID 26 (T): HA 5.271 5.271 4.443 0.828 RESID 26 (T): C 170.200 170.200 172.602 -2.402 RESID 26 (T): CA 57.170 57.170 62.117 -4.947 RESID 26 (T): CB 69.920 69.920 72.628 -2.708 RESID 26 (T): H 7.661 7.661 8.106 -0.445 RESID 27 (I): N 127.100 127.100 124.771 2.329 RESID 27 (I): HA 4.971 4.971 4.624 0.347 RESID 27 (I): C 173.400 173.400 175.295 -1.895 RESID 27 (I): CA 57.820 57.820 60.004 -2.184 RESID 27 (I): CB 36.720 36.720 38.072 -1.352 RESID 27 (I): H 9.766 9.766 8.168 1.598 RESID 28 (T): N 116.500 116.500 114.446 2.054 RESID 28 (T): HA 4.802 4.802 4.633 0.169 RESID 28 (T): C 173.900 173.900 176.310 -2.410 RESID 28 (T): CA 56.980 56.980 60.404 -3.424 RESID 28 (T): CB 69.730 69.730 71.250 -1.520 RESID 28 (T): H 8.458 8.458 7.988 0.470 RESID 29 (T): N 112.900 112.900 114.263 -1.363 RESID 29 (T): HA 4.169 4.169 4.045 0.124 RESID 29 (T): C 174.500 174.500 176.590 -2.090 RESID 29 (T): CA 63.940 63.940 66.107 -2.167 RESID 29 (T): CB 65.170 65.170 68.718 -3.548 RESID 29 (T): H 9.066 9.066 8.569 0.497 RESID 30 (K): N 120.800 120.800 121.309 -0.509 RESID 30 (K): HA 4.111 4.111 3.955 0.156 RESID 30 (K): C 177.200 177.200 178.859 -1.659 RESID 30 (K): CA 56.530 56.530 59.731 -3.201 RESID 30 (K): CB 29.960 29.960 32.052 -2.092 RESID 30 (K): H 7.664 7.664 7.734 -0.070 RESID 31 (E): N 121.400 121.400 118.996 2.404 RESID 31 (E): HA 4.065 4.065 3.979 0.086 RESID 31 (E): C 176.500 176.500 179.002 -2.502 RESID 31 (E): CA 56.580 56.580 58.895 -2.315 RESID 31 (E): CB 27.160 27.160 29.599 -2.439 RESID 31 (E): H 7.635 7.635 7.452 0.183 RESID 32 (L): N 120.600 120.600 121.160 -0.560 RESID 32 (L): HA 4.082 4.082 4.176 -0.094 RESID 32 (L): C 176.300 176.300 178.322 -2.022 RESID 32 (L): CA 55.410 55.410 57.349 -1.939 RESID 32 (L): CB 39.970 39.970 41.852 -1.882 RESID 32 (L): H 8.699 8.699 7.401 1.298 RESID 33 (G): N 105.600 105.600 104.241 1.359 RESID 33 (G): C 172.500 172.500 176.373 -3.873 RESID 33 (G): CA 45.720 45.720 47.613 -1.893 RESID 33 (G): H 8.616 8.616 8.501 0.115 RESID 34 (T): N 118.000 118.000 118.847 -0.847 RESID 34 (T): HA 3.913 3.913 3.967 -0.054 RESID 34 (T): C 174.500 174.500 176.254 -1.754 RESID 34 (T): CA 64.250 64.250 66.507 -2.257 RESID 34 (T): CB 66.100 66.100 68.459 -2.359 RESID 34 (T): H 7.867 7.867 7.271 0.596 RESID 35 (V): N 122.100 122.100 121.364 0.736 RESID 35 (V): HA 3.458 3.458 3.622 -0.164 RESID 35 (V): C 176.500 176.500 177.133 -0.633 RESID 35 (V): CA 63.630 63.630 65.397 -1.767 RESID 35 (V): CB 28.120 28.120 30.822 -2.702 RESID 35 (V): H 7.613 7.613 7.340 0.273 RESID 36 (M): N 118.400 118.400 117.735 0.665 RESID 36 (M): HA 4.095 4.095 4.004 0.091 RESID 36 (M): C 176.500 176.500 178.258 -1.758 RESID 36 (M): CA 56.420 56.420 57.912 -1.492 RESID 36 (M): H 8.440 8.440 7.396 1.044 RESID 37 (R): N 119.000 119.000 119.064 -0.064 RESID 37 (R): HA 4.801 4.801 4.032 0.769 RESID 37 (R): C 178.500 178.500 179.169 -0.669 RESID 37 (R): CA 56.420 56.420 59.402 -2.982 RESID 37 (R): H 8.474 8.474 8.036 0.438 RESID 38 (S): N 118.800 118.800 115.357 3.443 RESID 38 (S): HA 4.380 4.380 4.227 0.153 RESID 38 (S): C 172.200 172.200 176.065 -3.865 RESID 38 (S): CA 58.930 58.930 60.768 -1.838 RESID 38 (S): CB 60.200 60.200 62.876 -2.676 RESID 38 (S): H 7.899 7.899 8.022 -0.123 RESID 39 (L): N 120.600 120.600 120.347 0.253 RESID 39 (L): HA 4.495 4.495 4.439 0.056 RESID 39 (L): C 174.800 174.800 176.584 -1.784 RESID 39 (L): CA 51.930 51.930 54.140 -2.210 RESID 39 (L): H 7.364 7.364 7.346 0.017 RESID 40 (G): N 106.800 106.800 108.184 -1.384 RESID 40 (G): C 171.700 171.700 174.174 -2.474 RESID 40 (G): CA 42.970 42.970 45.577 -2.607 RESID 40 (G): H 7.862 7.862 7.804 0.058 RESID 41 (Q): N 118.400 118.400 120.633 -2.233 RESID 41 (Q): HA 4.480 4.480 3.776 0.704 RESID 41 (Q): C 171.400 171.400 173.932 -2.532 RESID 41 (Q): CA 51.890 51.890 56.639 -4.749 RESID 41 (Q): CB 28.080 28.080 28.366 -0.286 RESID 41 (Q): H 7.788 7.788 8.076 -0.288 RESID 42 (N): N 116.300 116.300 120.642 -4.342 RESID 42 (N): HA 5.193 5.193 5.292 -0.099 RESID 42 (N): CA 48.620 48.620 50.298 -1.678 RESID 42 (N): H 8.665 8.665 8.711 -0.046 RESID 43 (P): HA 4.735 4.735 4.048 0.687 RESID 43 (P): C 175.100 175.100 178.345 -3.245 RESID 43 (P): CA 59.780 59.780 65.591 -5.811 RESID 43 (P): CB 29.390 29.390 31.797 -2.407 RESID 44 (T): N 112.900 112.900 113.305 -0.405 RESID 44 (T): HA 4.707 4.707 3.915 0.792 RESID 44 (T): C 172.600 172.600 176.673 -4.073 RESID 44 (T): CA 57.830 57.830 66.276 -8.446 RESID 44 (T): CB 68.490 68.490 68.509 -0.019 RESID 44 (T): H 8.702 8.702 7.842 0.860 RESID 45 (E): N 120.800 120.800 120.038 0.762 RESID 45 (E): HA 3.975 3.975 4.293 -0.319 RESID 45 (E): C 176.300 176.300 178.304 -2.004 RESID 45 (E): CA 57.460 57.460 58.117 -0.657 RESID 45 (E): CB 26.420 26.420 29.619 -3.199 RESID 45 (E): H 8.789 8.789 8.399 0.390 RESID 46 (A): N 120.700 120.700 124.330 -3.630 RESID 46 (A): HA 4.089 4.089 4.008 0.081 RESID 46 (A): C 177.700 177.700 179.489 -1.789 RESID 46 (A): CA 52.410 52.410 55.478 -3.068 RESID 46 (A): CB 15.650 15.650 18.020 -2.370 RESID 46 (A): H 8.241 8.241 8.407 -0.166 RESID 47 (E): N 118.900 118.900 117.997 0.903 RESID 47 (E): HA 4.002 4.002 4.142 -0.140 RESID 47 (E): C 177.500 177.500 179.241 -1.741 RESID 47 (E): CA 56.410 56.410 58.798 -2.388 RESID 47 (E): CB 27.060 27.060 29.621 -2.561 RESID 47 (E): H 7.682 7.682 7.718 -0.036 RESID 48 (L): N 120.600 120.600 120.229 0.371 RESID 48 (L): HA 4.061 4.061 4.008 0.053 RESID 48 (L): C 175.900 175.900 178.767 -2.867 RESID 48 (L): CA 55.270 55.270 57.009 -1.739 RESID 48 (L): CB 39.740 39.740 41.622 -1.882 RESID 48 (L): H 8.169 8.169 7.446 0.723 RESID 49 (Q): N 118.200 118.200 119.582 -1.382 RESID 49 (Q): HA 3.827 3.827 3.798 0.029 RESID 49 (Q): C 175.900 175.900 177.816 -1.916 RESID 49 (Q): CA 55.970 55.970 59.490 -3.521 RESID 49 (Q): CB 25.520 25.520 27.874 -2.354 RESID 49 (Q): H 8.179 8.179 8.548 -0.369 RESID 50 (D): N 119.900 119.900 118.988 0.912 RESID 50 (D): HA 4.383 4.383 4.434 -0.051 RESID 50 (D): C 175.900 175.900 178.174 -2.274 RESID 50 (D): CA 54.950 54.950 56.597 -1.647 RESID 50 (D): CB 37.790 37.790 40.582 -2.792 RESID 50 (D): H 8.037 8.037 7.679 0.358 RESID 51 (M): N 119.300 119.300 120.455 -1.155 RESID 51 (M): HA 4.028 4.028 4.092 -0.064 RESID 51 (M): C 176.200 176.200 178.241 -2.041 RESID 51 (M): CA 56.710 56.710 59.106 -2.396 RESID 51 (M): CB 30.570 30.570 32.693 -2.123 RESID 51 (M): H 7.855 7.855 7.246 0.609 RESID 52 (I): N 118.200 118.200 119.668 -1.468 RESID 52 (I): HA 3.489 3.489 3.509 -0.020 RESID 52 (I): C 175.100 175.100 177.892 -2.792 RESID 52 (I): CA 62.220 62.220 65.810 -3.590 RESID 52 (I): CB 39.330 39.330 37.707 1.623 RESID 52 (I): H 7.701 7.701 8.837 -1.136 RESID 53 (N): N 117.700 117.700 117.754 -0.054 RESID 53 (N): HA 4.361 4.361 4.346 0.015 RESID 53 (N): C 174.800 174.800 177.501 -2.701 RESID 53 (N): CA 53.290 53.290 56.947 -3.658 RESID 53 (N): CB 35.440 35.440 38.175 -2.735 RESID 53 (N): H 8.529 8.529 7.859 0.670 RESID 54 (E): N 116.400 116.400 120.071 -3.671 RESID 54 (E): HA 4.021 4.021 3.983 0.038 RESID 54 (E): C 175.000 175.000 177.900 -2.900 RESID 54 (E): CA 56.240 56.240 59.294 -3.054 RESID 54 (E): CB 27.830 27.830 29.857 -2.027 RESID 54 (E): H 7.573 7.573 7.724 -0.151 RESID 55 (V): N 108.400 108.400 116.840 -8.440 RESID 55 (V): HA 4.446 4.446 3.885 0.561 RESID 55 (V): C 173.100 173.100 177.942 -4.842 RESID 55 (V): CA 58.090 58.090 65.220 -7.130 RESID 55 (V): H 7.204 7.204 7.767 -0.563 RESID 56 (D): N 126.900 126.900 119.656 7.244 RESID 56 (D): HA 4.638 4.638 4.521 0.117 RESID 56 (D): CA 51.050 51.050 55.020 -3.970 RESID 56 (D): CB 37.480 37.480 40.792 -3.312 RESID 56 (D): H 7.649 7.649 8.559 -0.910 RESID 57 (A): N 131.900 131.900 120.905 10.995 RESID 57 (A): HA 4.182 4.182 4.186 -0.004 RESID 57 (A): C 176.000 176.000 177.890 -1.890 RESID 57 (A): CA 51.690 51.690 53.256 -1.566 RESID 57 (A): CB 16.900 16.900 18.177 -1.277 RESID 57 (A): H 8.458 8.458 7.844 0.614 RESID 58 (D): N 113.800 113.800 118.476 -4.676 RESID 58 (D): HA 4.611 4.611 4.401 0.210 RESID 58 (D): C 175.200 175.200 177.164 -1.964 RESID 58 (D): CA 50.040 50.040 55.592 -5.552 RESID 58 (D): CB 37.200 37.200 40.687 -3.487 RESID 58 (D): H 8.125 8.125 7.583 0.542 RESID 59 (G): N 108.400 108.400 105.616 2.784 RESID 59 (G): C 172.500 172.500 173.298 -0.798 RESID 59 (G): CA 44.660 44.660 45.262 -0.602 RESID 59 (G): H 7.550 7.550 7.781 -0.231 RESID 60 (N): N 120.600 120.600 117.113 3.487 RESID 60 (N): HA 4.487 4.487 4.738 -0.251 RESID 60 (N): C 174.800 174.800 174.893 -0.093 RESID 60 (N): CA 51.180 51.180 52.577 -1.397 RESID 60 (N): CB 37.840 37.840 39.302 -1.462 RESID 60 (N): H 8.356 8.356 8.216 0.140 RESID 61 (G): N 113.300 113.300 107.328 5.972 RESID 61 (G): C 171.100 171.100 173.768 -2.668 RESID 61 (G): CA 42.830 42.830 45.889 -3.059 RESID 61 (G): H 10.610 10.610 8.744 1.866 RESID 62 (T): N 112.900 112.900 112.080 0.820 RESID 62 (T): HA 4.756 4.756 4.536 0.220 RESID 62 (T): C 170.500 170.500 173.045 -2.545 RESID 62 (T): CA 57.050 57.050 59.789 -2.739 RESID 62 (T): CB 69.100 69.100 72.117 -3.017 RESID 62 (T): H 8.111 8.111 7.712 0.399 RESID 63 (I): N 123.900 123.900 123.597 0.303 RESID 63 (I): HA 5.152 5.152 4.314 0.838 RESID 63 (I): C 172.900 172.900 174.558 -1.658 RESID 63 (I): CA 57.360 57.360 60.272 -2.912 RESID 63 (I): CB 36.860 36.860 41.560 -4.700 RESID 63 (I): H 8.905 8.905 8.140 0.765 RESID 64 (D): N 128.200 128.200 125.999 2.201 RESID 64 (D): HA 5.342 5.342 4.768 0.574 RESID 64 (D): C 173.700 173.700 177.025 -3.325 RESID 64 (D): CA 49.470 49.470 54.092 -4.622 RESID 64 (D): CB 39.650 39.650 41.741 -2.091 RESID 64 (D): H 8.778 8.778 8.331 0.447 RESID 65 (F): N 118.700 118.700 120.446 -1.746 RESID 65 (F): CA 61.020 61.020 63.793 -2.773 RESID 65 (F): H 8.903 8.903 8.958 -0.055 RESID 66 (P): C 177.400 177.400 178.883 -1.483 RESID 66 (P): CA 63.960 63.960 66.436 -2.476 RESID 66 (P): CB 28.060 28.060 31.310 -3.250 RESID 67 (E): N 117.600 117.600 117.730 -0.130 RESID 67 (E): C 176.100 176.100 178.900 -2.800 RESID 67 (E): CA 56.070 56.070 59.310 -3.240 RESID 67 (E): CB 26.750 26.750 29.253 -2.503 RESID 67 (E): H 7.894 7.894 8.622 -0.728 RESID 68 (F): N 123.500 123.500 122.166 1.334 RESID 68 (F): C 174.400 174.400 176.938 -2.538 RESID 68 (F): CA 58.610 58.610 61.624 -3.014 RESID 68 (F): CB 37.520 37.520 38.915 -1.395 RESID 68 (F): H 8.826 8.826 8.156 0.670 RESID 69 (L): N 119.000 119.000 118.568 0.432 RESID 69 (L): HA 3.334 3.334 3.803 -0.469 RESID 69 (L): C 176.600 176.600 179.012 -2.412 RESID 69 (L): CA 55.350 55.350 58.136 -2.787 RESID 69 (L): CB 38.180 38.180 41.570 -3.390 RESID 69 (L): H 8.321 8.321 8.487 -0.166 RESID 70 (T): N 115.500 115.500 115.060 0.440 RESID 70 (T): HA 4.317 4.317 3.940 0.377 RESID 70 (T): C 173.400 173.400 176.340 -2.940 RESID 70 (T): CA 63.720 63.720 66.584 -2.864 RESID 70 (T): CB 65.630 65.630 68.641 -3.011 RESID 70 (T): H 7.476 7.476 7.602 -0.126 RESID 71 (M): N 121.700 121.700 121.584 0.116 RESID 71 (M): HA 3.758 3.758 3.991 -0.233 RESID 71 (M): C 175.600 175.600 177.638 -2.038 RESID 71 (M): CA 56.370 56.370 59.200 -2.830 RESID 71 (M): CB 30.590 30.590 32.555 -1.965 RESID 71 (M): H 7.774 7.774 8.518 -0.744 RESID 72 (M): N 116.900 116.900 117.107 -0.207 RESID 72 (M): HA 3.993 3.993 3.953 0.040 RESID 72 (M): C 175.900 175.900 178.270 -2.370 RESID 72 (M): CA 53.200 53.200 57.405 -4.205 RESID 72 (M): CB 28.520 28.520 30.958 -2.438 RESID 72 (M): H 8.082 8.082 7.959 0.123 RESID 73 (A): N 122.300 122.300 122.065 0.235 RESID 73 (A): HA 4.074 4.074 3.890 0.184 RESID 73 (A): C 177.200 177.200 178.994 -1.794 RESID 73 (A): CA 51.970 51.970 54.879 -2.909 RESID 73 (A): CB 15.740 15.740 18.366 -2.626 RESID 73 (A): H 8.149 8.149 7.535 0.614 RESID 74 (R): N 116.600 116.600 116.948 -0.348 RESID 74 (R): C 175.200 175.200 178.573 -3.373 RESID 74 (R): CA 55.560 55.560 58.949 -3.389 RESID 74 (R): CB 27.650 27.650 30.292 -2.642 RESID 74 (R): H 7.564 7.564 7.481 0.083 RESID 75 (K): N 118.800 118.800 117.500 1.300 RESID 75 (K): HA 4.195 4.195 4.100 0.095 RESID 75 (K): C 175.100 175.100 177.549 -2.449 RESID 75 (K): CA 54.730 54.730 57.567 -2.837 RESID 75 (K): H 7.668 7.668 7.747 -0.079 RESID 76 (M): N 118.300 118.300 118.201 0.099 RESID 76 (M): HA 4.331 4.331 4.436 -0.105 RESID 76 (M): C 173.900 173.900 174.972 -1.072 RESID 76 (M): CA 54.010 54.010 54.279 -0.269 RESID 76 (M): H 7.861 7.861 7.923 -0.062 RESID 77 (K): N 120.200 120.200 120.524 -0.324 RESID 77 (K): HA 4.298 4.298 4.540 -0.242 RESID 77 (K): C 173.800 173.800 175.967 -2.167 RESID 77 (K): CA 54.070 54.070 54.642 -0.572 RESID 77 (K): CB 30.370 30.370 34.864 -4.494 RESID 77 (K): H 7.797 7.797 8.234 -0.437 RESID 78 (D): N 121.400 121.400 122.972 -1.572 RESID 78 (D): HA 4.673 4.673 4.520 0.153 RESID 78 (D): C 173.900 173.900 178.062 -4.162 RESID 78 (D): CA 51.900 51.900 54.826 -2.926 RESID 78 (D): CB 38.510 38.510 41.567 -3.057 RESID 78 (D): H 8.191 8.191 8.529 -0.338 RESID 79 (T): N 114.600 114.600 111.502 3.098 RESID 79 (T): HA 4.263 4.263 3.963 0.300 RESID 79 (T): C 171.900 171.900 175.745 -3.845 RESID 79 (T): CA 59.510 59.510 65.319 -5.809 RESID 79 (T): CB 67.090 67.090 68.870 -1.780 RESID 79 (T): H 8.063 8.063 8.426 -0.363 RESID 80 (D): N 123.100 123.100 120.816 2.284 RESID 80 (D): HA 4.712 4.712 4.509 0.203 RESID 80 (D): C 173.900 173.900 178.151 -4.251 RESID 80 (D): CA 51.900 51.900 56.075 -4.175 RESID 80 (D): CB 38.670 38.670 39.606 -0.936 RESID 80 (D): H 8.423 8.423 8.678 -0.255 RESID 81 (S): N 116.900 116.900 116.091 0.809 RESID 81 (S): HA 4.498 4.498 4.145 0.353 RESID 81 (S): C 172.700 172.700 176.063 -3.363 RESID 81 (S): CA 56.360 56.360 61.912 -5.552 RESID 81 (S): CB 61.310 61.310 63.075 -1.765 RESID 81 (S): H 8.357 8.357 7.974 0.383 RESID 82 (E): N 122.800 122.800 122.360 0.440 RESID 82 (E): HA 4.128 4.128 4.042 0.086 RESID 82 (E): C 175.300 175.300 178.802 -3.502 RESID 82 (E): CA 56.270 56.270 59.931 -3.661 RESID 82 (E): CB 26.750 26.750 29.511 -2.761 RESID 82 (E): H 8.532 8.532 7.938 0.594 RESID 83 (E): N 119.400 119.400 117.992 1.408 RESID 83 (E): HA 4.034 4.034 4.050 -0.016 RESID 83 (E): C 176.000 176.000 179.098 -3.098 RESID 83 (E): CA 57.070 57.070 58.970 -1.900 RESID 83 (E): H 8.365 8.365 7.762 0.603 RESID 84 (E): N 118.700 118.700 119.476 -0.776 RESID 84 (E): HA 4.147 4.147 4.130 0.017 RESID 84 (E): C 177.000 177.000 179.421 -2.421 RESID 84 (E): CA 56.670 56.670 58.708 -2.038 RESID 84 (E): CB 26.800 26.800 29.705 -2.905 RESID 84 (E): H 8.073 8.073 7.458 0.615 RESID 85 (I): N 122.200 122.200 119.753 2.447 RESID 85 (I): HA 3.994 3.994 3.773 0.221 RESID 85 (I): C 175.300 175.300 177.628 -2.328 RESID 85 (I): CA 62.130 62.130 64.139 -2.009 RESID 85 (I): CB 34.500 34.500 37.674 -3.174 RESID 85 (I): H 8.043 8.043 8.867 -0.824 RESID 86 (R): N 121.700 121.700 119.771 1.929 RESID 86 (R): C 176.700 176.700 178.857 -2.157 RESID 86 (R): CA 57.360 57.360 59.568 -2.208 RESID 86 (R): CB 27.050 27.050 29.619 -2.570 RESID 86 (R): H 8.415 8.415 7.740 0.675 RESID 87 (E): N 118.600 118.600 119.729 -1.129 RESID 87 (E): HA 4.109 4.109 4.106 0.003 RESID 87 (E): C 175.900 175.900 177.819 -1.919 RESID 87 (E): CA 56.430 56.430 58.906 -2.476 RESID 87 (E): CB 26.550 26.550 29.282 -2.732 RESID 87 (E): H 8.056 8.056 7.793 0.263 RESID 88 (A): N 122.000 122.000 120.566 1.434 RESID 88 (A): HA 4.218 4.218 4.247 -0.029 RESID 88 (A): C 176.600 176.600 178.838 -2.238 RESID 88 (A): CA 52.450 52.450 53.707 -1.257 RESID 88 (A): CB 15.300 15.300 18.149 -2.849 RESID 88 (A): H 7.934 7.934 7.452 0.482 RESID 89 (F): N 118.900 118.900 120.977 -2.077 RESID 89 (F): HA 3.151 3.151 3.983 -0.832 RESID 89 (F): C 173.800 173.800 176.854 -3.054 RESID 89 (F): CA 59.500 59.500 61.471 -1.970 RESID 89 (F): CB 36.370 36.370 38.711 -2.341 RESID 89 (F): H 8.537 8.537 7.818 0.719 RESID 90 (R): N 115.600 115.600 118.504 -2.904 RESID 90 (R): HA 3.864 3.864 3.553 0.311 RESID 90 (R): C 175.500 175.500 177.991 -2.491 RESID 90 (R): CA 56.110 56.110 59.145 -3.035 RESID 90 (R): CB 27.650 27.650 29.928 -2.278 RESID 90 (R): H 7.656 7.656 7.895 -0.239 RESID 91 (V): N 118.300 118.300 118.203 0.097 RESID 91 (V): HA 3.487 3.487 3.683 -0.196 RESID 91 (V): C 174.700 174.700 178.187 -3.487 RESID 91 (V): CA 63.010 63.010 65.636 -2.626 RESID 91 (V): H 7.496 7.496 7.632 -0.136 RESID 92 (F): N 116.300 116.300 119.160 -2.860 RESID 92 (F): C 174.300 174.300 175.947 -1.647 RESID 92 (F): CA 57.410 57.410 60.454 -3.044 RESID 92 (F): CB 37.620 37.620 39.667 -2.047 RESID 92 (F): H 7.460 7.460 8.441 -0.981 RESID 93 (D): N 116.900 116.900 116.621 0.279 RESID 93 (D): HA 4.504 4.504 4.626 -0.122 RESID 93 (D): C 174.900 174.900 175.443 -0.543 RESID 93 (D): CA 49.540 49.540 52.829 -3.289 RESID 93 (D): H 7.821 7.821 7.902 -0.081 RESID 94 (K): N 125.900 125.900 124.250 1.650 RESID 94 (K): HA 3.888 3.888 4.026 -0.138 RESID 94 (K): C 175.700 175.700 177.566 -1.866 RESID 94 (K): CA 56.410 56.410 58.501 -2.091 RESID 94 (K): CB 30.170 30.170 32.481 -2.311 RESID 94 (K): H 7.689 7.689 8.436 -0.747 RESID 95 (D): N 114.000 114.000 115.799 -1.799 RESID 95 (D): HA 4.554 4.554 4.343 0.211 RESID 95 (D): C 175.100 175.100 178.083 -2.983 RESID 95 (D): CA 50.320 50.320 55.299 -4.979 RESID 95 (D): CB 36.990 36.990 40.736 -3.746 RESID 95 (D): H 8.179 8.179 8.094 0.085 RESID 96 (G): N 109.300 109.300 110.092 -0.792 RESID 96 (G): C 172.500 172.500 175.387 -2.887 RESID 96 (G): CA 44.500 44.500 47.008 -2.507 RESID 96 (G): H 7.765 7.765 8.440 -0.675 RESID 97 (N): N 119.600 119.600 123.355 -3.755 RESID 97 (N): HA 4.644 4.644 4.570 0.074 RESID 97 (N): C 173.400 173.400 175.584 -2.184 RESID 97 (N): CA 50.070 50.070 53.678 -3.608 RESID 97 (N): CB 35.520 35.520 38.880 -3.360 RESID 97 (N): H 8.302 8.302 8.569 -0.267 RESID 98 (G): N 113.000 113.000 105.880 7.120 RESID 98 (G): C 169.800 169.800 172.233 -2.433 RESID 98 (G): CA 42.510 42.510 44.292 -1.782 RESID 98 (G): H 10.620 10.620 7.357 3.263 RESID 99 (Y): N 115.900 115.900 117.945 -2.045 RESID 99 (Y): HA 5.036 5.036 4.625 0.411 RESID 99 (Y): C 171.900 171.900 175.742 -3.842 RESID 99 (Y): CA 53.390 53.390 56.934 -3.544 RESID 99 (Y): CB 40.530 40.530 41.206 -0.676 RESID 99 (Y): H 7.597 7.597 7.919 -0.322 RESID 100 (I): N 127.400 127.400 123.786 3.614 RESID 100 (I): HA 4.779 4.779 4.265 0.514 RESID 100 (I): C 172.900 172.900 176.340 -3.440 RESID 100 (I): CA 57.660 57.660 61.151 -3.491 RESID 100 (I): CB 35.950 35.950 38.593 -2.643 RESID 100 (I): H 10.120 10.120 8.409 1.711 RESID 101 (S): N 123.800 123.800 123.584 0.216 RESID 101 (S): C 172.600 172.600 175.762 -3.162 RESID 101 (S): CA 53.180 53.180 57.349 -4.169 RESID 101 (S): CB 63.970 63.970 65.539 -1.569 RESID 101 (S): H 8.944 8.944 8.184 0.760 RESID 102 (A): N 122.900 122.900 124.230 -1.330 RESID 102 (A): HA 3.914 3.914 4.095 -0.181 RESID 102 (A): C 176.700 176.700 178.978 -2.278 RESID 102 (A): CA 53.300 53.300 55.275 -1.975 RESID 102 (A): CB 15.450 15.450 18.499 -3.049 RESID 102 (A): H 9.178 9.178 9.040 0.138 RESID 103 (A): N 118.400 118.400 121.425 -3.025 RESID 103 (A): C 178.700 178.700 180.053 -1.353 RESID 103 (A): CA 52.550 52.550 54.980 -2.430 RESID 103 (A): CB 15.880 15.880 18.238 -2.358 RESID 103 (A): H 8.205 8.205 7.845 0.360 RESID 104 (E): N 119.700 119.700 118.624 1.076 RESID 104 (E): C 176.600 176.600 179.015 -2.415 RESID 104 (E): CA 56.640 56.640 58.978 -2.338 RESID 104 (E): CB 26.640 26.640 29.682 -3.042 RESID 104 (E): H 7.835 7.835 7.635 0.200 RESID 105 (L): N 121.000 121.000 121.152 -0.152 RESID 105 (L): HA 4.099 4.099 4.066 0.033 RESID 105 (L): C 175.800 175.800 178.180 -2.380 RESID 105 (L): CA 55.660 55.660 57.737 -2.077 RESID 105 (L): CB 34.560 34.560 41.950 -7.389 RESID 105 (L): H 8.571 8.571 8.268 0.303 RESID 106 (R): N 117.500 117.500 118.608 -1.108 RESID 106 (R): C 176.000 176.000 177.738 -1.738 RESID 106 (R): CA 57.230 57.230 60.353 -3.123 RESID 106 (R): H 8.522 8.522 8.015 0.507 RESID 107 (H): N 119.000 119.000 116.632 2.368 RESID 107 (H): HA 4.286 4.286 4.331 -0.045 RESID 107 (H): C 174.900 174.900 177.358 -2.458 RESID 107 (H): CA 57.090 57.090 59.604 -2.514 RESID 107 (H): H 7.889 7.889 8.025 -0.136 RESID 108 (V): N 118.900 118.900 119.502 -0.602 RESID 108 (V): HA 3.485 3.485 3.592 -0.107 RESID 108 (V): C 175.400 175.400 178.003 -2.603 RESID 108 (V): CA 63.520 63.520 66.077 -2.557 RESID 108 (V): CB 29.200 29.200 31.502 -2.302 RESID 108 (V): H 7.958 7.958 7.477 0.481 RESID 109 (M): N 116.400 116.400 117.859 -1.459 RESID 109 (M): HA 4.331 4.331 4.128 0.203 RESID 109 (M): C 176.000 176.000 178.804 -2.804 RESID 109 (M): CA 54.910 54.910 57.700 -2.790 RESID 109 (M): CB 28.750 28.750 31.031 -2.281 RESID 109 (M): H 8.247 8.247 8.055 0.192 RESID 110 (T): N 114.900 114.900 114.767 0.133 RESID 110 (T): HA 4.152 4.152 4.169 -0.017 RESID 110 (T): C 175.000 175.000 175.664 -0.664 RESID 110 (T): CA 63.270 63.270 65.786 -2.516 RESID 110 (T): CB 66.230 66.230 68.573 -2.344 RESID 110 (T): H 8.125 8.125 7.731 0.394 RESID 111 (N): N 122.200 122.200 118.031 4.169 RESID 111 (N): HA 4.437 4.437 4.464 -0.027 RESID 111 (N): C 173.700 173.700 177.391 -3.691 RESID 111 (N): CA 53.070 53.070 55.359 -2.289 RESID 111 (N): CB 35.820 35.820 38.293 -2.473 RESID 111 (N): H 7.867 7.867 7.465 0.402 RESID 112 (L): N 119.100 119.100 119.089 0.011 RESID 112 (L): HA 4.333 4.333 4.085 0.248 RESID 112 (L): C 174.700 174.700 176.723 -2.023 RESID 112 (L): CA 52.760 52.760 56.544 -3.784 RESID 112 (L): CB 39.450 39.450 42.705 -3.255 RESID 112 (L): H 7.850 7.850 7.285 0.565 RESID 113 (G): N 106.800 106.800 103.647 3.153 RESID 113 (G): C 171.700 171.700 172.236 -0.536 RESID 113 (G): CA 42.790 42.790 45.209 -2.420 RESID 113 (G): H 7.830 7.830 7.473 0.357 RESID 114 (E): N 120.600 120.600 119.096 1.504 RESID 114 (E): HA 4.400 4.400 4.620 -0.220 RESID 114 (E): C 172.800 172.800 177.297 -4.497 RESID 114 (E): CA 52.670 52.670 56.270 -3.600 RESID 114 (E): CB 27.960 27.960 30.813 -2.853 RESID 114 (E): H 7.914 7.914 8.704 -0.790 RESID 115 (K): N 124.000 124.000 119.798 4.202 RESID 115 (K): HA 4.357 4.357 4.128 0.229 RESID 115 (K): C 173.000 173.000 176.529 -3.529 RESID 115 (K): CA 53.020 53.020 58.070 -5.050 RESID 115 (K): CB 29.410 29.410 32.589 -3.179 RESID 115 (K): H 8.505 8.505 8.381 0.124 RESID 116 (L): N 125.000 125.000 118.363 6.637 RESID 116 (L): HA 4.759 4.759 4.401 0.358 RESID 116 (L): C 175.300 175.300 177.039 -1.739 RESID 116 (L): CA 51.420 51.420 53.943 -2.523 RESID 116 (L): CB 42.110 42.110 42.894 -0.784 RESID 116 (L): H 8.076 8.076 7.729 0.347 RESID 117 (T): N 114.500 114.500 111.134 3.366 RESID 117 (T): HA 4.453 4.453 4.255 0.198 RESID 117 (T): C 172.800 172.800 174.211 -1.411 RESID 117 (T): CA 57.970 57.970 61.717 -3.747 RESID 117 (T): CB 68.610 68.610 69.979 -1.369 RESID 117 (T): H 9.116 9.116 8.171 0.945 RESID 118 (D): N 121.000 121.000 119.222 1.778 RESID 118 (D): HA 4.196 4.196 4.638 -0.442 RESID 118 (D): C 175.900 175.900 177.643 -1.743 RESID 118 (D): CA 55.360 55.360 56.179 -0.819 RESID 118 (D): CB 37.110 37.110 40.981 -3.871 RESID 118 (D): H 8.847 8.847 8.641 0.206 RESID 119 (E): N 119.100 119.100 119.366 -0.266 RESID 119 (E): HA 4.070 4.070 4.439 -0.369 RESID 119 (E): C 176.500 176.500 177.589 -1.089 RESID 119 (E): CA 57.280 57.280 58.785 -1.505 RESID 119 (E): CB 26.430 26.430 29.594 -3.164 RESID 119 (E): H 8.626 8.626 8.421 0.205 RESID 120 (E): N 120.500 120.500 118.337 2.163 RESID 120 (E): HA 3.990 3.990 4.057 -0.067 RESID 120 (E): C 177.400 177.400 178.694 -1.294 RESID 120 (E): CA 56.590 56.590 59.344 -2.754 RESID 120 (E): CB 27.790 27.790 28.169 -0.379 RESID 120 (E): H 7.724 7.724 8.840 -1.116 RESID 121 (V): N 121.100 121.100 114.753 6.347 RESID 121 (V): HA 3.587 3.587 3.801 -0.214 RESID 121 (V): C 174.600 174.600 177.741 -3.141 RESID 121 (V): CA 64.310 64.310 65.271 -0.961 RESID 121 (V): CB 28.380 28.380 31.407 -3.027 RESID 121 (V): H 8.062 8.062 7.916 0.146 RESID 122 (D): N 119.600 119.600 121.922 -2.322 RESID 122 (D): HA 4.309 4.309 4.344 -0.035 RESID 122 (D): C 176.500 176.500 178.839 -2.339 RESID 122 (D): CA 55.000 55.000 57.326 -2.326 RESID 122 (D): CB 37.900 37.900 40.084 -2.184 RESID 122 (D): H 8.007 8.007 7.748 0.259 RESID 123 (E): N 119.300 119.300 119.198 0.102 RESID 123 (E): HA 3.998 3.998 4.068 -0.070 RESID 123 (E): C 175.400 175.400 178.717 -3.317 RESID 123 (E): CA 56.660 56.660 58.594 -1.934 RESID 123 (E): CB 26.790 26.790 29.479 -2.689 RESID 123 (E): H 7.967 7.967 8.066 -0.099 RESID 124 (M): N 119.600 119.600 120.795 -1.195 RESID 124 (M): HA 4.033 4.033 4.543 -0.510 RESID 124 (M): C 176.500 176.500 178.599 -2.099 RESID 124 (M): CA 56.970 56.970 58.452 -1.482 RESID 124 (M): CB 30.470 30.470 32.316 -1.846 RESID 124 (M): H 7.789 7.789 7.835 -0.046 RESID 125 (I): N 118.500 118.500 116.269 2.231 RESID 125 (I): HA 3.499 3.499 3.775 -0.276 RESID 125 (I): C 174.600 174.600 177.414 -2.814 RESID 125 (I): CA 61.190 61.190 63.641 -2.450 RESID 125 (I): CB 33.510 33.510 37.521 -4.011 RESID 125 (I): H 7.940 7.940 7.713 0.227 RESID 126 (R): N 118.300 118.300 119.025 -0.725 RESID 126 (R): HA 4.008 4.008 4.201 -0.193 RESID 126 (R): C 176.800 176.800 178.447 -1.647 RESID 126 (R): CA 57.100 57.100 58.975 -1.875 RESID 126 (R): CB 27.570 27.570 30.611 -3.041 RESID 126 (R): H 8.168 8.168 7.933 0.235 RESID 127 (E): N 116.300 116.300 119.604 -3.304 RESID 127 (E): HA 3.983 3.983 4.183 -0.200 RESID 127 (E): C 174.700 174.700 177.578 -2.878 RESID 127 (E): CA 55.880 55.880 58.333 -2.453 RESID 127 (E): CB 26.940 26.940 29.592 -2.652 RESID 127 (E): H 7.918 7.918 8.416 -0.498 RESID 128 (A): N 119.100 119.100 121.042 -1.942 RESID 128 (A): HA 4.418 4.418 4.027 0.391 RESID 128 (A): CA 49.510 49.510 54.162 -4.652 RESID 128 (A): CB 18.740 18.740 18.794 -0.054 RESID 128 (A): H 7.354 7.354 7.545 -0.191 RESID 129 (D): N 117.400 117.400 118.004 -0.604 RESID 129 (D): HA 4.502 4.502 4.685 -0.183 RESID 129 (D): C 173.400 173.400 176.798 -3.398 RESID 129 (D): CA 51.410 51.410 53.124 -1.714 RESID 129 (D): CB 37.700 37.700 42.817 -5.117 RESID 129 (D): H 7.871 7.871 7.522 0.349 RESID 130 (I): N 128.000 128.000 117.595 10.405 RESID 130 (I): HA 3.917 3.917 4.248 -0.331 RESID 130 (I): C 175.300 175.300 176.020 -0.720 RESID 130 (I): CA 60.710 60.710 61.282 -0.572 RESID 130 (I): CB 35.810 35.810 37.792 -1.982 RESID 130 (I): H 8.384 8.384 8.304 0.080 RESID 131 (D): N 116.800 116.800 122.239 -5.439 RESID 131 (D): HA 4.550 4.550 4.491 0.059 RESID 131 (D): C 175.600 175.600 177.713 -2.113 RESID 131 (D): CA 51.220 51.220 56.389 -5.169 RESID 131 (D): CB 37.230 37.230 41.334 -4.104 RESID 131 (D): H 8.281 8.281 8.657 -0.376 RESID 132 (G): N 108.500 108.500 107.757 0.743 RESID 132 (G): C 172.600 172.600 174.680 -2.080 RESID 132 (G): CA 44.850 44.850 45.908 -1.058 RESID 132 (G): H 7.575 7.575 8.751 -1.176 RESID 133 (D): N 120.800 120.800 117.106 3.694 RESID 133 (D): HA 4.464 4.464 4.642 -0.178 RESID 133 (D): C 174.900 174.900 176.762 -1.862 RESID 133 (D): CA 50.990 50.990 53.222 -2.232 RESID 133 (D): CB 37.590 37.590 40.299 -2.709 RESID 133 (D): H 8.326 8.326 8.065 0.261 RESID 134 (G): N 112.900 112.900 108.728 4.172 RESID 134 (G): C 170.200 170.200 173.572 -3.372 RESID 134 (G): CA 43.050 43.050 45.419 -2.369 RESID 134 (G): H 10.310 10.310 8.124 2.186 RESID 135 (Q): N 115.400 115.400 120.665 -5.265 RESID 135 (Q): HA 4.860 4.860 4.600 0.260 RESID 135 (Q): C 172.100 172.100 173.690 -1.590 RESID 135 (Q): CA 50.530 50.530 54.654 -4.124 RESID 135 (Q): CB 30.020 30.020 31.957 -1.937 RESID 135 (Q): H 7.937 7.937 8.320 -0.383 RESID 136 (V): N 125.500 125.500 124.004 1.496 RESID 136 (V): HA 5.190 5.190 4.789 0.401 RESID 136 (V): C 173.200 173.200 174.757 -1.557 RESID 136 (V): CA 59.100 59.100 60.915 -1.815 RESID 136 (V): CB 30.920 30.920 34.019 -3.099 RESID 136 (V): H 9.112 9.112 8.608 0.504 RESID 137 (N): N 129.000 129.000 123.534 5.466 RESID 137 (N): HA 5.232 5.232 5.173 0.059 RESID 137 (N): C 172.200 172.200 174.919 -2.719 RESID 137 (N): CA 48.460 48.460 52.137 -3.677 RESID 137 (N): CB 35.690 35.690 41.959 -6.269 RESID 137 (N): H 9.509 9.509 8.698 0.811 RESID 138 (Y): N 118.400 118.400 122.813 -4.413 RESID 138 (Y): HA 3.424 3.424 3.769 -0.345 RESID 138 (Y): C 173.500 173.500 176.779 -3.279 RESID 138 (Y): CA 60.030 60.030 61.192 -1.162 RESID 138 (Y): H 8.420 8.420 9.045 -0.625 RESID 139 (E): N 118.400 118.400 117.517 0.883 RESID 139 (E): HA 3.641 3.641 3.559 0.082 RESID 139 (E): C 177.900 177.900 178.655 -0.755 RESID 139 (E): CA 57.740 57.740 59.608 -1.868 RESID 139 (E): CB 26.390 26.390 28.759 -2.369 RESID 139 (E): H 8.066 8.066 8.660 -0.594 RESID 140 (E): N 119.900 119.900 119.628 0.272 RESID 140 (E): C 176.700 176.700 178.631 -1.931 RESID 140 (E): CA 55.900 55.900 58.110 -2.210 RESID 140 (E): CB 27.200 27.200 29.747 -2.547 RESID 140 (E): H 8.728 8.728 8.391 0.337 RESID 141 (F): N 124.600 124.600 120.957 3.643 RESID 141 (F): HA 3.984 3.984 4.176 -0.192 RESID 141 (F): C 174.200 174.200 177.370 -3.170 RESID 141 (F): CA 58.960 58.960 61.340 -2.381 RESID 141 (F): CB 37.270 37.270 38.439 -1.169 RESID 141 (F): H 8.920 8.920 7.787 1.133 RESID 142 (V): N 119.300 119.300 117.227 2.073 RESID 142 (V): HA 3.121 3.121 3.655 -0.534 RESID 142 (V): C 176.900 176.900 177.520 -0.620 RESID 142 (V): CA 64.430 64.430 66.140 -1.710 RESID 142 (V): H 8.536 8.536 7.250 1.286 RESID 143 (Q): N 118.200 118.200 116.907 1.293 RESID 143 (Q): HA 3.851 3.851 4.036 -0.185 RESID 143 (Q): C 175.300 175.300 177.273 -1.973 RESID 143 (Q): CA 56.260 56.260 57.745 -1.485 RESID 143 (Q): H 7.404 7.404 7.582 -0.178 RESID 144 (M): N 119.400 119.400 117.898 1.502 RESID 144 (M): HA 4.107 4.107 4.148 -0.041 RESID 144 (M): C 175.400 175.400 176.715 -1.315 RESID 144 (M): CA 55.500 55.500 58.142 -2.642 RESID 144 (M): CB 30.460 30.460 33.512 -3.052 RESID 144 (M): H 7.878 7.878 7.956 -0.078 RESID 145 (M): N 115.000 115.000 117.087 -2.087 RESID 145 (M): HA 4.281 4.281 4.625 -0.344 RESID 145 (M): C 174.900 174.900 174.451 0.449 RESID 145 (M): CA 52.740 52.740 55.175 -2.436 RESID 145 (M): H 7.852 7.852 7.459 0.393 RESID 146 (T): N 111.100 111.100 117.210 -6.110 RESID 146 (T): HA 4.306 4.306 4.503 -0.197 RESID 146 (T): C 171.600 171.600 174.005 -2.405 RESID 146 (T): CA 59.830 59.830 61.705 -1.875 RESID 146 (T): CB 67.510 67.510 69.413 -1.903 RESID 146 (T): H 7.571 7.571 8.171 -0.600 RESID 147 (A): N 126.300 126.300 128.614 -2.314 RESID 147 (A): HA 4.300 4.300 4.102 0.198 RESID 147 (A): C 174.000 174.000 177.256 -3.256 RESID 147 (A): CA 50.190 50.190 54.303 -4.113 RESID 147 (A): CB 16.480 16.480 19.460 -2.980 RESID 147 (A): H 7.723 7.723 8.481 -0.758 N HA C CA CB H RESID 3 (Q): ----- 0.179 -2.490 -3.615 -2.390 -0.357 RESID 4 (L): 2.538 -0.023 -0.098 -2.563 -2.740 -0.272 RESID 5 (T): -2.393 0.185 -2.011 -2.256 -3.243 0.598 RESID 6 (E): -1.970 -0.038 -1.069 -1.791 -2.909 -0.019 RESID 7 (E): 0.680 0.079 -2.532 -2.222 -2.826 -0.044 RESID 8 (Q): 2.007 -0.283 -3.147 -2.634 -1.948 0.073 RESID 9 (I): -0.307 0.042 -2.885 -1.029 -2.748 0.973 RESID 10 (A): -1.471 ----- -0.907 -2.740 -2.658 -0.618 RESID 11 (E): 0.505 0.235 -1.314 -2.671 -2.904 -0.216 RESID 12 (F): 2.743 0.654 -1.932 -4.525 -3.463 0.387 RESID 13 (K): 3.415 -0.199 -3.015 -2.003 -2.939 1.362 RESID 14 (E): 1.298 -0.077 -2.103 -2.126 -2.777 -0.800 RESID 15 (A): 0.958 0.238 -2.606 -1.883 -2.421 -0.058 RESID 16 (F): 0.014 -1.173 -2.654 -2.248 -2.195 0.982 RESID 17 (S): -1.585 -0.497 -3.929 -2.139 -2.137 -0.172 RESID 18 (L): -2.776 -0.004 -2.628 -3.134 -2.678 0.254 RESID 19 (F): -0.619 ----- -4.069 -5.108 -0.081 -0.433 RESID 20 (D): -0.606 -0.116 -3.553 -4.707 -5.012 -0.068 RESID 21 (K): 5.032 0.031 -2.028 -3.266 -2.273 -0.260 RESID 22 (D): -2.778 0.193 -1.984 -5.426 -4.046 0.132 RESID 23 (G): 0.226 ----- -1.462 0.181 ----- -0.028 RESID 24 (D): -0.187 0.095 -2.022 -5.702 -5.813 -0.386 RESID 25 (G): 4.632 ----- -2.456 -2.100 ----- 2.687 RESID 26 (T): -7.530 0.828 -2.402 -4.947 -2.708 -0.445 RESID 27 (I): 2.329 0.347 -1.895 -2.184 -1.352 1.598 RESID 28 (T): 2.054 0.169 -2.410 -3.424 -1.520 0.470 RESID 29 (T): -1.363 0.124 -2.090 -2.167 -3.548 0.497 RESID 30 (K): -0.509 0.156 -1.659 -3.201 -2.092 -0.070 RESID 31 (E): 2.404 0.086 -2.502 -2.315 -2.439 0.183 RESID 32 (L): -0.560 -0.094 -2.022 -1.939 -1.882 1.298 RESID 33 (G): 1.359 ----- -3.873 -1.893 ----- 0.115 RESID 34 (T): -0.847 -0.054 -1.754 -2.257 -2.359 0.596 RESID 35 (V): 0.736 -0.164 -0.633 -1.767 -2.702 0.273 RESID 36 (M): 0.665 0.091 -1.758 -1.492 ----- 1.044 RESID 37 (R): -0.064 0.769 -0.669 -2.982 ----- 0.438 RESID 38 (S): 3.443 0.153 -3.865 -1.838 -2.676 -0.123 RESID 39 (L): 0.253 0.056 -1.784 -2.210 ----- 0.017 RESID 40 (G): -1.384 ----- -2.474 -2.607 ----- 0.058 RESID 41 (Q): -2.233 0.704 -2.532 -4.749 -0.286 -0.288 RESID 42 (N): -4.342 -0.099 ----- -1.678 ----- -0.046 RESID 43 (P): ----- 0.687 -3.245 -5.811 -2.407 ----- RESID 44 (T): -0.405 0.792 -4.073 -8.446 -0.019 0.860 RESID 45 (E): 0.762 -0.319 -2.004 -0.657 -3.199 0.390 RESID 46 (A): -3.630 0.081 -1.789 -3.068 -2.370 -0.166 RESID 47 (E): 0.903 -0.140 -1.741 -2.388 -2.561 -0.036 RESID 48 (L): 0.371 0.053 -2.867 -1.739 -1.882 0.723 RESID 49 (Q): -1.382 0.029 -1.916 -3.521 -2.354 -0.369 RESID 50 (D): 0.912 -0.051 -2.274 -1.647 -2.792 0.358 RESID 51 (M): -1.155 -0.064 -2.041 -2.396 -2.123 0.609 RESID 52 (I): -1.468 -0.020 -2.792 -3.590 1.623 -1.136 RESID 53 (N): -0.054 0.015 -2.701 -3.658 -2.735 0.670 RESID 54 (E): -3.671 0.038 -2.900 -3.054 -2.027 -0.151 RESID 55 (V): -8.440 0.561 -4.842 -7.130 ----- -0.563 RESID 56 (D): 7.244 0.117 ----- -3.970 -3.312 -0.910 RESID 57 (A): 10.995 -0.004 -1.890 -1.566 -1.277 0.614 RESID 58 (D): -4.676 0.210 -1.964 -5.552 -3.487 0.542 RESID 59 (G): 2.784 ----- -0.798 -0.602 ----- -0.231 RESID 60 (N): 3.487 -0.251 -0.093 -1.397 -1.462 0.140 RESID 61 (G): 5.972 ----- -2.668 -3.059 ----- 1.866 RESID 62 (T): 0.820 0.220 -2.545 -2.739 -3.017 0.399 RESID 63 (I): 0.303 0.838 -1.658 -2.912 -4.700 0.765 RESID 64 (D): 2.201 0.574 -3.325 -4.622 -2.091 0.447 RESID 65 (F): -1.746 ----- ----- -2.773 ----- -0.055 RESID 66 (P): ----- ----- -1.483 -2.476 -3.250 ----- RESID 67 (E): -0.130 ----- -2.800 -3.240 -2.503 -0.728 RESID 68 (F): 1.334 ----- -2.538 -3.014 -1.395 0.670 RESID 69 (L): 0.432 -0.469 -2.412 -2.787 -3.390 -0.166 RESID 70 (T): 0.440 0.377 -2.940 -2.864 -3.011 -0.126 RESID 71 (M): 0.116 -0.233 -2.038 -2.830 -1.965 -0.744 RESID 72 (M): -0.207 0.040 -2.370 -4.205 -2.438 0.123 RESID 73 (A): 0.235 0.184 -1.794 -2.909 -2.626 0.614 RESID 74 (R): -0.348 ----- -3.373 -3.389 -2.642 0.083 RESID 75 (K): 1.300 0.095 -2.449 -2.837 ----- -0.079 RESID 76 (M): 0.099 -0.105 -1.072 -0.269 ----- -0.062 RESID 77 (K): -0.324 -0.242 -2.167 -0.572 -4.494 -0.437 RESID 78 (D): -1.572 0.153 -4.162 -2.926 -3.057 -0.338 RESID 79 (T): 3.098 0.300 -3.845 -5.809 -1.780 -0.363 RESID 80 (D): 2.284 0.203 -4.251 -4.175 -0.936 -0.255 RESID 81 (S): 0.809 0.353 -3.363 -5.552 -1.765 0.383 RESID 82 (E): 0.440 0.086 -3.502 -3.661 -2.761 0.594 RESID 83 (E): 1.408 -0.016 -3.098 -1.900 ----- 0.603 RESID 84 (E): -0.776 0.017 -2.421 -2.038 -2.905 0.615 RESID 85 (I): 2.447 0.221 -2.328 -2.009 -3.174 -0.824 RESID 86 (R): 1.929 ----- -2.157 -2.208 -2.570 0.675 RESID 87 (E): -1.129 0.003 -1.919 -2.476 -2.732 0.263 RESID 88 (A): 1.434 -0.029 -2.238 -1.257 -2.849 0.482 RESID 89 (F): -2.077 -0.832 -3.054 -1.970 -2.341 0.719 RESID 90 (R): -2.904 0.311 -2.491 -3.035 -2.278 -0.239 RESID 91 (V): 0.097 -0.196 -3.487 -2.626 ----- -0.136 RESID 92 (F): -2.860 ----- -1.647 -3.044 -2.047 -0.981 RESID 93 (D): 0.279 -0.122 -0.543 -3.289 ----- -0.081 RESID 94 (K): 1.650 -0.138 -1.866 -2.091 -2.311 -0.747 RESID 95 (D): -1.799 0.211 -2.983 -4.979 -3.746 0.085 RESID 96 (G): -0.792 ----- -2.887 -2.507 ----- -0.675 RESID 97 (N): -3.755 0.074 -2.184 -3.608 -3.360 -0.267 RESID 98 (G): 7.120 ----- -2.433 -1.782 ----- 3.263 RESID 99 (Y): -2.045 0.411 -3.842 -3.544 -0.676 -0.322 RESID 100 (I): 3.614 0.514 -3.440 -3.491 -2.643 1.711 RESID 101 (S): 0.216 ----- -3.162 -4.169 -1.569 0.760 RESID 102 (A): -1.330 -0.181 -2.278 -1.975 -3.049 0.138 RESID 103 (A): -3.025 ----- -1.353 -2.430 -2.358 0.360 RESID 104 (E): 1.076 ----- -2.415 -2.338 -3.042 0.200 RESID 105 (L): -0.152 0.033 -2.380 -2.077 -7.389 0.303 RESID 106 (R): -1.108 ----- -1.738 -3.123 ----- 0.507 RESID 107 (H): 2.368 -0.045 -2.458 -2.514 ----- -0.136 RESID 108 (V): -0.602 -0.107 -2.603 -2.557 -2.302 0.481 RESID 109 (M): -1.459 0.203 -2.804 -2.790 -2.281 0.192 RESID 110 (T): 0.133 -0.017 -0.664 -2.516 -2.344 0.394 RESID 111 (N): 4.169 -0.027 -3.691 -2.289 -2.473 0.402 RESID 112 (L): 0.011 0.248 -2.023 -3.784 -3.255 0.565 RESID 113 (G): 3.153 ----- -0.536 -2.420 ----- 0.357 RESID 114 (E): 1.504 -0.220 -4.497 -3.600 -2.853 -0.790 RESID 115 (K): 4.202 0.229 -3.529 -5.050 -3.179 0.124 RESID 116 (L): 6.637 0.358 -1.739 -2.523 -0.784 0.347 RESID 117 (T): 3.366 0.198 -1.411 -3.747 -1.369 0.945 RESID 118 (D): 1.778 -0.442 -1.743 -0.819 -3.871 0.206 RESID 119 (E): -0.266 -0.369 -1.089 -1.505 -3.164 0.205 RESID 120 (E): 2.163 -0.067 -1.294 -2.754 -0.379 -1.116 RESID 121 (V): 6.347 -0.214 -3.141 -0.961 -3.027 0.146 RESID 122 (D): -2.322 -0.035 -2.339 -2.326 -2.184 0.259 RESID 123 (E): 0.102 -0.070 -3.317 -1.934 -2.689 -0.099 RESID 124 (M): -1.195 -0.510 -2.099 -1.482 -1.846 -0.046 RESID 125 (I): 2.231 -0.276 -2.814 -2.450 -4.011 0.227 RESID 126 (R): -0.725 -0.193 -1.647 -1.875 -3.041 0.235 RESID 127 (E): -3.304 -0.200 -2.878 -2.453 -2.652 -0.498 RESID 128 (A): -1.942 0.391 ----- -4.652 -0.054 -0.191 RESID 129 (D): -0.604 -0.183 -3.398 -1.714 -5.117 0.349 RESID 130 (I): 10.405 -0.331 -0.720 -0.572 -1.982 0.080 RESID 131 (D): -5.439 0.059 -2.113 -5.169 -4.104 -0.376 RESID 132 (G): 0.743 ----- -2.080 -1.058 ----- -1.176 RESID 133 (D): 3.694 -0.178 -1.862 -2.232 -2.709 0.261 RESID 134 (G): 4.172 ----- -3.372 -2.369 ----- 2.186 RESID 135 (Q): -5.265 0.260 -1.590 -4.124 -1.937 -0.383 RESID 136 (V): 1.496 0.401 -1.557 -1.815 -3.099 0.504 RESID 137 (N): 5.466 0.059 -2.719 -3.677 -6.269 0.811 RESID 138 (Y): -4.413 -0.345 -3.279 -1.162 ----- -0.625 RESID 139 (E): 0.883 0.082 -0.755 -1.868 -2.369 -0.594 RESID 140 (E): 0.272 ----- -1.931 -2.210 -2.547 0.337 RESID 141 (F): 3.643 -0.192 -3.170 -2.381 -1.169 1.133 RESID 142 (V): 2.073 -0.534 -0.620 -1.710 ----- 1.286 RESID 143 (Q): 1.293 -0.185 -1.973 -1.485 ----- -0.178 RESID 144 (M): 1.502 -0.041 -1.315 -2.642 -3.052 -0.078 RESID 145 (M): -2.087 -0.344 0.449 -2.436 ----- 0.393 RESID 146 (T): -6.110 -0.197 -2.405 -1.875 -1.903 -0.600 RESID 147 (A): -2.314 0.198 -3.256 -4.113 -2.980 -0.758 DATA CS_STAT_INFO N RMS: 2.973 ppm Count: 143 Average Difference: -0.367 +/- 2.961 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 142 Average Difference: -0.046 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 2.520 ppm Count: 142 Average Difference: 2.334 +/- 0.953 ppm DATA CS_STAT_INFO CA RMS: 3.085 ppm Count: 146 Average Difference: 2.786 +/- 1.330 ppm DATA CS_STAT_INFO CB RMS: 2.836 ppm Count: 118 Average Difference: 2.582 +/- 1.180 ppm DATA CS_STAT_INFO HN RMS: 0.696 ppm Count: 144 Average Difference: -0.170 +/- 0.678 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (D): N 118.400 118.400 121.612 -3.212 RESID 2 (D): HA 4.614 4.614 4.749 -0.135 RESID 2 (D): C 173.000 173.000 176.342 -3.342 RESID 2 (D): CA 52.020 52.020 53.871 -1.851 RESID 2 (D): CB 38.820 38.820 41.626 -2.806 RESID 2 (D): H 8.311 8.311 8.334 -0.023 RESID 3 (Q): HA 4.354 4.354 4.138 0.216 RESID 3 (Q): C 173.000 173.000 176.033 -3.033 RESID 3 (Q): CA 52.910 52.910 56.725 -3.815 RESID 3 (Q): CB 27.150 27.150 29.447 -2.296 RESID 3 (Q): H 8.321 8.321 8.632 -0.311 RESID 4 (L): N 123.200 123.200 120.936 2.264 RESID 4 (L): HA 4.650 4.650 4.868 -0.218 RESID 4 (L): C 175.100 175.100 175.817 -0.717 RESID 4 (L): CA 51.790 51.790 53.879 -2.089 RESID 4 (L): CB 40.860 40.860 43.802 -2.942 RESID 4 (L): H 8.268 8.268 8.148 0.120 RESID 5 (T): N 113.000 113.000 115.280 -2.280 RESID 5 (T): HA 4.754 4.754 4.660 0.094 RESID 5 (T): C 172.800 172.800 174.988 -2.188 RESID 5 (T): CA 57.880 57.880 59.799 -1.919 RESID 5 (T): CB 68.480 68.480 72.038 -3.558 RESID 5 (T): H 8.682 8.682 8.195 0.487 RESID 6 (E): N 120.500 120.500 122.452 -1.952 RESID 6 (E): HA 3.963 3.963 4.004 -0.041 RESID 6 (E): C 176.800 176.800 178.286 -1.486 RESID 6 (E): CA 57.430 57.430 59.583 -2.153 RESID 6 (E): CB 26.520 26.520 29.652 -3.132 RESID 6 (E): H 8.990 8.990 9.026 -0.036 RESID 7 (E): N 119.600 119.600 118.871 0.729 RESID 7 (E): HA 4.069 4.069 4.032 0.037 RESID 7 (E): C 176.500 176.500 179.093 -2.593 RESID 7 (E): CA 57.380 57.380 59.497 -2.117 RESID 7 (E): CB 26.430 26.430 29.319 -2.889 RESID 7 (E): H 8.668 8.668 8.625 0.043 RESID 8 (Q): N 120.100 120.100 118.474 1.626 RESID 8 (Q): HA 3.869 3.869 4.140 -0.271 RESID 8 (Q): C 175.700 175.700 178.898 -3.198 RESID 8 (Q): CA 55.950 55.950 58.655 -2.705 RESID 8 (Q): CB 26.810 26.810 28.909 -2.099 RESID 8 (Q): H 7.721 7.721 7.518 0.203 RESID 9 (I): N 119.600 119.600 119.914 -0.314 RESID 9 (I): HA 3.712 3.712 3.810 -0.098 RESID 9 (I): C 175.100 175.100 177.931 -2.831 RESID 9 (I): CA 63.530 63.530 64.795 -1.265 RESID 9 (I): CB 35.080 35.080 37.873 -2.793 RESID 9 (I): H 8.373 8.373 7.407 0.966 RESID 10 (A): N 121.300 121.300 122.332 -1.032 RESID 10 (A): C 178.400 178.400 179.318 -0.918 RESID 10 (A): CA 52.790 52.790 55.454 -2.664 RESID 10 (A): CB 15.360 15.360 17.988 -2.628 RESID 10 (A): H 7.984 7.984 8.386 -0.402 RESID 11 (E): N 119.500 119.500 119.029 0.471 RESID 11 (E): HA 4.147 4.147 3.875 0.272 RESID 11 (E): C 177.900 177.900 179.020 -1.120 RESID 11 (E): CA 56.670 56.670 59.266 -2.596 RESID 11 (E): CB 26.500 26.500 29.241 -2.741 RESID 11 (E): H 7.779 7.779 7.891 -0.112 RESID 12 (F): N 120.200 120.200 118.133 2.067 RESID 12 (F): HA 5.020 5.020 4.254 0.766 RESID 12 (F): C 176.100 176.100 178.052 -1.952 RESID 12 (F): CA 56.610 56.610 61.298 -4.688 RESID 12 (F): CB 35.280 35.280 38.794 -3.514 RESID 12 (F): H 8.562 8.562 7.899 0.663 RESID 13 (K): N 123.500 123.500 119.541 3.959 RESID 13 (K): HA 3.989 3.989 4.062 -0.073 RESID 13 (K): C 176.700 176.700 179.119 -2.419 RESID 13 (K): CA 57.520 57.520 59.677 -2.157 RESID 13 (K): CB 29.310 29.310 32.385 -3.075 RESID 13 (K): H 9.161 9.161 7.503 1.658 RESID 14 (E): N 120.400 120.400 118.523 1.877 RESID 14 (E): HA 4.125 4.125 4.162 -0.037 RESID 14 (E): C 176.800 176.800 179.118 -2.318 RESID 14 (E): CA 56.730 56.730 58.834 -2.104 RESID 14 (E): CB 26.600 26.600 29.512 -2.912 RESID 14 (E): H 7.786 7.786 8.348 -0.562 RESID 15 (A): N 122.600 122.600 121.930 0.670 RESID 15 (A): HA 4.283 4.283 3.994 0.289 RESID 15 (A): C 176.400 176.400 179.154 -2.754 RESID 15 (A): CA 52.590 52.590 54.816 -2.225 RESID 15 (A): CB 15.540 15.540 18.107 -2.567 RESID 15 (A): H 7.981 7.981 8.421 -0.440 RESID 16 (F): N 119.400 119.400 118.290 1.110 RESID 16 (F): HA 3.206 3.206 4.450 -1.244 RESID 16 (F): C 174.600 174.600 177.126 -2.526 RESID 16 (F): CA 59.360 59.360 61.395 -2.035 RESID 16 (F): CB 37.040 37.040 39.272 -2.232 RESID 16 (F): H 8.796 8.796 7.544 1.252 RESID 17 (S): N 112.600 112.600 114.154 -1.554 RESID 17 (S): HA 4.028 4.028 4.244 -0.216 RESID 17 (S): C 172.400 172.400 175.780 -3.380 RESID 17 (S): CA 58.820 58.820 60.636 -1.815 RESID 17 (S): CB 60.680 60.680 63.774 -3.094 RESID 17 (S): H 7.898 7.898 7.865 0.033 RESID 18 (L): N 121.000 121.000 124.181 -3.181 RESID 18 (L): HA 3.995 3.995 3.931 0.064 RESID 18 (L): C 175.300 175.300 177.933 -2.633 RESID 18 (L): CA 54.490 54.490 57.807 -3.317 RESID 18 (L): CB 38.870 38.870 41.396 -2.526 RESID 18 (L): H 7.426 7.426 7.219 0.207 RESID 19 (F): N 115.200 115.200 115.498 -0.298 RESID 19 (F): C 174.100 174.100 178.110 -4.010 RESID 19 (F): CA 56.640 56.640 61.669 -5.029 RESID 19 (F): CB 38.250 38.250 38.400 -0.150 RESID 19 (F): H 7.309 7.309 7.515 -0.206 RESID 20 (D): N 117.700 117.700 118.588 -0.888 RESID 20 (D): HA 4.540 4.540 4.535 0.005 RESID 20 (D): C 174.500 174.500 178.159 -3.659 RESID 20 (D): CA 49.720 49.720 54.684 -4.964 RESID 20 (D): CB 36.200 36.200 40.837 -4.637 RESID 20 (D): H 7.814 7.814 7.813 0.001 RESID 21 (K): N 124.400 124.400 119.186 5.214 RESID 21 (K): HA 3.954 3.954 3.896 0.058 RESID 21 (K): C 175.500 175.500 177.640 -2.140 RESID 21 (K): CA 55.890 55.890 59.018 -3.128 RESID 21 (K): CB 30.060 30.060 32.247 -2.187 RESID 21 (K): H 7.652 7.652 7.782 -0.130 RESID 22 (D): N 113.900 113.900 116.904 -3.004 RESID 22 (D): HA 4.585 4.585 4.382 0.203 RESID 22 (D): C 175.000 175.000 177.096 -2.096 RESID 22 (D): CA 50.130 50.130 55.659 -5.529 RESID 22 (D): CB 36.910 36.910 40.929 -4.019 RESID 22 (D): H 8.056 8.056 7.728 0.328 RESID 23 (G): N 109.200 109.200 108.894 0.306 RESID 23 (G): C 172.300 172.300 173.707 -1.407 RESID 23 (G): CA 44.590 44.590 44.485 0.105 RESID 23 (G): H 7.660 7.660 7.657 0.003 RESID 24 (D): N 118.600 118.600 118.163 0.437 RESID 24 (D): HA 4.617 4.617 4.528 0.089 RESID 24 (D): C 174.200 174.200 175.708 -1.508 RESID 24 (D): CA 49.970 49.970 55.302 -5.332 RESID 24 (D): CB 35.090 35.090 41.006 -5.916 RESID 24 (D): H 8.052 8.052 8.399 -0.347 RESID 25 (G): N 113.400 113.400 107.654 5.746 RESID 25 (G): C 170.600 170.600 173.191 -2.591 RESID 25 (G): CA 43.160 43.160 44.868 -1.708 RESID 25 (G): H 10.570 10.570 7.957 2.613 RESID 26 (T): N 109.100 109.100 117.345 -8.245 RESID 26 (T): HA 5.271 5.271 4.423 0.848 RESID 26 (T): C 170.200 170.200 172.686 -2.486 RESID 26 (T): CA 57.170 57.170 62.112 -4.942 RESID 26 (T): CB 69.920 69.920 72.558 -2.638 RESID 26 (T): H 7.661 7.661 8.127 -0.466 RESID 27 (I): N 127.100 127.100 126.431 0.669 RESID 27 (I): HA 4.971 4.971 4.681 0.290 RESID 27 (I): C 173.400 173.400 174.861 -1.461 RESID 27 (I): CA 57.820 57.820 60.082 -2.262 RESID 27 (I): CB 36.720 36.720 39.092 -2.372 RESID 27 (I): H 9.766 9.766 8.216 1.550 RESID 28 (T): N 116.500 116.500 117.174 -0.674 RESID 28 (T): HA 4.802 4.802 4.999 -0.197 RESID 28 (T): C 173.900 173.900 176.067 -2.167 RESID 28 (T): CA 56.980 56.980 59.469 -2.490 RESID 28 (T): CB 69.730 69.730 72.155 -2.425 RESID 28 (T): H 8.458 8.458 8.306 0.152 RESID 29 (T): N 112.900 112.900 113.142 -0.242 RESID 29 (T): HA 4.169 4.169 4.014 0.155 RESID 29 (T): C 174.500 174.500 176.634 -2.134 RESID 29 (T): CA 63.940 63.940 66.547 -2.607 RESID 29 (T): CB 65.170 65.170 68.656 -3.486 RESID 29 (T): H 9.066 9.066 8.668 0.398 RESID 30 (K): N 120.800 120.800 121.490 -0.690 RESID 30 (K): HA 4.111 4.111 3.968 0.143 RESID 30 (K): C 177.200 177.200 179.022 -1.822 RESID 30 (K): CA 56.530 56.530 59.364 -2.834 RESID 30 (K): CB 29.960 29.960 32.215 -2.255 RESID 30 (K): H 7.664 7.664 7.744 -0.080 RESID 31 (E): N 121.400 121.400 118.950 2.450 RESID 31 (E): HA 4.065 4.065 4.007 0.058 RESID 31 (E): C 176.500 176.500 179.060 -2.560 RESID 31 (E): CA 56.580 56.580 58.916 -2.336 RESID 31 (E): CB 27.160 27.160 29.764 -2.604 RESID 31 (E): H 7.635 7.635 7.426 0.209 RESID 32 (L): N 120.600 120.600 121.135 -0.535 RESID 32 (L): HA 4.082 4.082 4.306 -0.224 RESID 32 (L): C 176.300 176.300 178.790 -2.490 RESID 32 (L): CA 55.410 55.410 57.255 -1.845 RESID 32 (L): CB 39.970 39.970 41.885 -1.915 RESID 32 (L): H 8.699 8.699 7.576 1.123 RESID 33 (G): N 105.600 105.600 104.530 1.070 RESID 33 (G): C 172.500 172.500 176.168 -3.668 RESID 33 (G): CA 45.720 45.720 47.495 -1.775 RESID 33 (G): H 8.616 8.616 8.762 -0.146 RESID 34 (T): N 118.000 118.000 119.356 -1.356 RESID 34 (T): HA 3.913 3.913 3.949 -0.036 RESID 34 (T): C 174.500 174.500 176.320 -1.820 RESID 34 (T): CA 64.250 64.250 66.615 -2.365 RESID 34 (T): CB 66.100 66.100 68.668 -2.568 RESID 34 (T): H 7.867 7.867 7.459 0.408 RESID 35 (V): N 122.100 122.100 121.372 0.728 RESID 35 (V): HA 3.458 3.458 3.623 -0.165 RESID 35 (V): C 176.500 176.500 176.988 -0.488 RESID 35 (V): CA 63.630 63.630 65.761 -2.131 RESID 35 (V): CB 28.120 28.120 30.895 -2.775 RESID 35 (V): H 7.613 7.613 7.755 -0.142 RESID 36 (M): N 118.400 118.400 117.465 0.935 RESID 36 (M): HA 4.095 4.095 4.038 0.057 RESID 36 (M): C 176.500 176.500 178.032 -1.532 RESID 36 (M): CA 56.420 56.420 57.740 -1.320 RESID 36 (M): H 8.440 8.440 7.404 1.036 RESID 37 (R): N 119.000 119.000 118.430 0.570 RESID 37 (R): HA 4.801 4.801 4.059 0.742 RESID 37 (R): C 178.500 178.500 179.114 -0.614 RESID 37 (R): CA 56.420 56.420 59.350 -2.930 RESID 37 (R): H 8.474 8.474 8.119 0.355 RESID 38 (S): N 118.800 118.800 115.834 2.966 RESID 38 (S): HA 4.380 4.380 4.224 0.156 RESID 38 (S): C 172.200 172.200 175.982 -3.782 RESID 38 (S): CA 58.930 58.930 61.062 -2.132 RESID 38 (S): CB 60.200 60.200 62.839 -2.639 RESID 38 (S): H 7.899 7.899 8.130 -0.231 RESID 39 (L): N 120.600 120.600 119.760 0.840 RESID 39 (L): HA 4.495 4.495 4.438 0.057 RESID 39 (L): C 174.800 174.800 176.672 -1.872 RESID 39 (L): CA 51.930 51.930 53.983 -2.053 RESID 39 (L): H 7.364 7.364 7.320 0.044 RESID 40 (G): N 106.800 106.800 108.477 -1.677 RESID 40 (G): C 171.700 171.700 174.112 -2.412 RESID 40 (G): CA 42.970 42.970 45.679 -2.709 RESID 40 (G): H 7.862 7.862 7.788 0.074 RESID 41 (Q): N 118.400 118.400 120.901 -2.501 RESID 41 (Q): HA 4.480 4.480 3.787 0.693 RESID 41 (Q): C 171.400 171.400 174.000 -2.600 RESID 41 (Q): CA 51.890 51.890 56.550 -4.660 RESID 41 (Q): CB 28.080 28.080 28.120 -0.040 RESID 41 (Q): H 7.788 7.788 8.444 -0.656 RESID 42 (N): N 116.300 116.300 120.247 -3.947 RESID 42 (N): HA 5.193 5.193 5.288 -0.095 RESID 42 (N): CA 48.620 48.620 50.017 -1.397 RESID 42 (N): H 8.665 8.665 8.625 0.040 RESID 43 (P): HA 4.735 4.735 4.072 0.663 RESID 43 (P): C 175.100 175.100 178.509 -3.409 RESID 43 (P): CA 59.780 59.780 65.818 -6.038 RESID 43 (P): CB 29.390 29.390 31.579 -2.189 RESID 44 (T): N 112.900 112.900 112.999 -0.099 RESID 44 (T): HA 4.707 4.707 3.961 0.746 RESID 44 (T): C 172.600 172.600 176.773 -4.173 RESID 44 (T): CA 57.830 57.830 66.610 -8.780 RESID 44 (T): CB 68.490 68.490 68.358 0.133 RESID 44 (T): H 8.702 8.702 7.979 0.723 RESID 45 (E): N 120.800 120.800 120.041 0.759 RESID 45 (E): HA 3.975 3.975 4.325 -0.350 RESID 45 (E): C 176.300 176.300 178.331 -2.031 RESID 45 (E): CA 57.460 57.460 58.050 -0.591 RESID 45 (E): CB 26.420 26.420 29.640 -3.220 RESID 45 (E): H 8.789 8.789 8.532 0.257 RESID 46 (A): N 120.700 120.700 123.799 -3.099 RESID 46 (A): HA 4.089 4.089 4.074 0.015 RESID 46 (A): C 177.700 177.700 179.630 -1.930 RESID 46 (A): CA 52.410 52.410 55.277 -2.867 RESID 46 (A): CB 15.650 15.650 18.016 -2.366 RESID 46 (A): H 8.241 8.241 8.254 -0.013 RESID 47 (E): N 118.900 118.900 117.722 1.178 RESID 47 (E): HA 4.002 4.002 4.185 -0.183 RESID 47 (E): C 177.500 177.500 179.402 -1.902 RESID 47 (E): CA 56.410 56.410 58.564 -2.154 RESID 47 (E): CB 27.060 27.060 29.756 -2.696 RESID 47 (E): H 7.682 7.682 7.841 -0.159 RESID 48 (L): N 120.600 120.600 120.569 0.031 RESID 48 (L): HA 4.061 4.061 4.070 -0.009 RESID 48 (L): C 175.900 175.900 178.578 -2.678 RESID 48 (L): CA 55.270 55.270 56.882 -1.612 RESID 48 (L): CB 39.740 39.740 41.613 -1.873 RESID 48 (L): H 8.169 8.169 7.456 0.713 RESID 49 (Q): N 118.200 118.200 119.724 -1.524 RESID 49 (Q): HA 3.827 3.827 3.874 -0.047 RESID 49 (Q): C 175.900 175.900 178.128 -2.228 RESID 49 (Q): CA 55.970 55.970 59.055 -3.085 RESID 49 (Q): CB 25.520 25.520 27.908 -2.388 RESID 49 (Q): H 8.179 8.179 8.416 -0.237 RESID 50 (D): N 119.900 119.900 118.538 1.362 RESID 50 (D): HA 4.383 4.383 4.505 -0.122 RESID 50 (D): C 175.900 175.900 177.977 -2.077 RESID 50 (D): CA 54.950 54.950 56.426 -1.476 RESID 50 (D): CB 37.790 37.790 40.923 -3.134 RESID 50 (D): H 8.037 8.037 7.582 0.455 RESID 51 (M): N 119.300 119.300 120.918 -1.618 RESID 51 (M): HA 4.028 4.028 4.092 -0.064 RESID 51 (M): C 176.200 176.200 178.038 -1.838 RESID 51 (M): CA 56.710 56.710 59.064 -2.354 RESID 51 (M): CB 30.570 30.570 32.639 -2.069 RESID 51 (M): H 7.855 7.855 7.319 0.536 RESID 52 (I): N 118.200 118.200 118.981 -0.781 RESID 52 (I): HA 3.489 3.489 3.529 -0.040 RESID 52 (I): C 175.100 175.100 177.712 -2.612 RESID 52 (I): CA 62.220 62.220 65.578 -3.358 RESID 52 (I): CB 39.330 39.330 37.698 1.632 RESID 52 (I): H 7.701 7.701 8.671 -0.970 RESID 53 (N): N 117.700 117.700 117.771 -0.071 RESID 53 (N): HA 4.361 4.361 4.346 0.015 RESID 53 (N): C 174.800 174.800 177.477 -2.677 RESID 53 (N): CA 53.290 53.290 56.816 -3.526 RESID 53 (N): CB 35.440 35.440 38.093 -2.654 RESID 53 (N): H 8.529 8.529 7.830 0.699 RESID 54 (E): N 116.400 116.400 120.058 -3.658 RESID 54 (E): HA 4.021 4.021 3.970 0.051 RESID 54 (E): C 175.000 175.000 177.842 -2.842 RESID 54 (E): CA 56.240 56.240 59.296 -3.056 RESID 54 (E): CB 27.830 27.830 29.822 -1.992 RESID 54 (E): H 7.573 7.573 7.768 -0.195 RESID 55 (V): N 108.400 108.400 117.049 -8.649 RESID 55 (V): HA 4.446 4.446 3.904 0.542 RESID 55 (V): C 173.100 173.100 177.844 -4.744 RESID 55 (V): CA 58.090 58.090 65.211 -7.121 RESID 55 (V): H 7.204 7.204 7.531 -0.327 RESID 56 (D): N 126.900 126.900 120.610 6.290 RESID 56 (D): HA 4.638 4.638 4.548 0.090 RESID 56 (D): CA 51.050 51.050 55.525 -4.475 RESID 56 (D): CB 37.480 37.480 40.593 -3.113 RESID 56 (D): H 7.649 7.649 8.638 -0.989 RESID 57 (A): N 131.900 131.900 120.693 11.207 RESID 57 (A): HA 4.182 4.182 4.212 -0.030 RESID 57 (A): C 176.000 176.000 178.115 -2.115 RESID 57 (A): CA 51.690 51.690 53.203 -1.513 RESID 57 (A): CB 16.900 16.900 18.098 -1.198 RESID 57 (A): H 8.458 8.458 7.701 0.757 RESID 58 (D): N 113.800 113.800 118.261 -4.461 RESID 58 (D): HA 4.611 4.611 4.403 0.208 RESID 58 (D): C 175.200 175.200 177.040 -1.840 RESID 58 (D): CA 50.040 50.040 55.681 -5.641 RESID 58 (D): CB 37.200 37.200 40.824 -3.624 RESID 58 (D): H 8.125 8.125 7.575 0.550 RESID 59 (G): N 108.400 108.400 106.846 1.554 RESID 59 (G): C 172.500 172.500 173.322 -0.822 RESID 59 (G): CA 44.660 44.660 45.234 -0.574 RESID 59 (G): H 7.550 7.550 7.838 -0.288 RESID 60 (N): N 120.600 120.600 116.876 3.724 RESID 60 (N): HA 4.487 4.487 4.725 -0.238 RESID 60 (N): C 174.800 174.800 174.762 0.038 RESID 60 (N): CA 51.180 51.180 52.682 -1.502 RESID 60 (N): CB 37.840 37.840 39.261 -1.421 RESID 60 (N): H 8.356 8.356 8.043 0.313 RESID 61 (G): N 113.300 113.300 106.775 6.525 RESID 61 (G): C 171.100 171.100 173.728 -2.628 RESID 61 (G): CA 42.830 42.830 45.863 -3.033 RESID 61 (G): H 10.610 10.610 8.747 1.863 RESID 62 (T): N 112.900 112.900 111.655 1.245 RESID 62 (T): HA 4.756 4.756 4.975 -0.219 RESID 62 (T): C 170.500 170.500 173.209 -2.709 RESID 62 (T): CA 57.050 57.050 59.755 -2.705 RESID 62 (T): CB 69.100 69.100 72.204 -3.104 RESID 62 (T): H 8.111 8.111 7.809 0.302 RESID 63 (I): N 123.900 123.900 123.136 0.764 RESID 63 (I): HA 5.152 5.152 4.286 0.866 RESID 63 (I): C 172.900 172.900 174.183 -1.283 RESID 63 (I): CA 57.360 57.360 60.404 -3.044 RESID 63 (I): CB 36.860 36.860 42.068 -5.208 RESID 63 (I): H 8.905 8.905 8.964 -0.059 RESID 64 (D): N 128.200 128.200 126.284 1.916 RESID 64 (D): HA 5.342 5.342 4.781 0.561 RESID 64 (D): C 173.700 173.700 177.004 -3.304 RESID 64 (D): CA 49.470 49.470 54.044 -4.574 RESID 64 (D): CB 39.650 39.650 41.691 -2.041 RESID 64 (D): H 8.778 8.778 8.670 0.108 RESID 65 (F): N 118.700 118.700 120.524 -1.824 RESID 65 (F): CA 61.020 61.020 63.643 -2.623 RESID 65 (F): H 8.903 8.903 8.962 -0.059 RESID 66 (P): C 177.400 177.400 179.014 -1.614 RESID 66 (P): CA 63.960 63.960 66.327 -2.367 RESID 66 (P): CB 28.060 28.060 31.375 -3.314 RESID 67 (E): N 117.600 117.600 117.335 0.265 RESID 67 (E): C 176.100 176.100 178.769 -2.669 RESID 67 (E): CA 56.070 56.070 58.785 -2.715 RESID 67 (E): CB 26.750 26.750 29.321 -2.571 RESID 67 (E): H 7.894 7.894 8.613 -0.719 RESID 68 (F): N 123.500 123.500 122.679 0.821 RESID 68 (F): C 174.400 174.400 176.781 -2.381 RESID 68 (F): CA 58.610 58.610 61.829 -3.219 RESID 68 (F): CB 37.520 37.520 39.008 -1.488 RESID 68 (F): H 8.826 8.826 8.318 0.508 RESID 69 (L): N 119.000 119.000 118.454 0.546 RESID 69 (L): HA 3.334 3.334 3.877 -0.543 RESID 69 (L): C 176.600 176.600 179.121 -2.521 RESID 69 (L): CA 55.350 55.350 58.231 -2.881 RESID 69 (L): CB 38.180 38.180 41.604 -3.424 RESID 69 (L): H 8.321 8.321 8.414 -0.093 RESID 70 (T): N 115.500 115.500 115.345 0.155 RESID 70 (T): HA 4.317 4.317 3.916 0.401 RESID 70 (T): C 173.400 173.400 176.273 -2.873 RESID 70 (T): CA 63.720 63.720 66.726 -3.006 RESID 70 (T): CB 65.630 65.630 68.522 -2.892 RESID 70 (T): H 7.476 7.476 7.526 -0.050 RESID 71 (M): N 121.700 121.700 121.614 0.086 RESID 71 (M): HA 3.758 3.758 3.955 -0.197 RESID 71 (M): C 175.600 175.600 177.719 -2.119 RESID 71 (M): CA 56.370 56.370 59.316 -2.946 RESID 71 (M): CB 30.590 30.590 32.513 -1.923 RESID 71 (M): H 7.774 7.774 8.451 -0.677 RESID 72 (M): N 116.900 116.900 117.326 -0.426 RESID 72 (M): HA 3.993 3.993 3.963 0.030 RESID 72 (M): C 175.900 175.900 178.468 -2.568 RESID 72 (M): CA 53.200 53.200 57.500 -4.300 RESID 72 (M): CB 28.520 28.520 31.004 -2.484 RESID 72 (M): H 8.082 8.082 8.007 0.075 RESID 73 (A): N 122.300 122.300 122.822 -0.522 RESID 73 (A): HA 4.074 4.074 3.924 0.150 RESID 73 (A): C 177.200 177.200 179.361 -2.161 RESID 73 (A): CA 51.970 51.970 55.055 -3.085 RESID 73 (A): CB 15.740 15.740 18.365 -2.625 RESID 73 (A): H 8.149 8.149 8.039 0.110 RESID 74 (R): N 116.600 116.600 116.914 -0.314 RESID 74 (R): C 175.200 175.200 178.652 -3.452 RESID 74 (R): CA 55.560 55.560 58.866 -3.306 RESID 74 (R): CB 27.650 27.650 30.294 -2.644 RESID 74 (R): H 7.564 7.564 7.853 -0.289 RESID 75 (K): N 118.800 118.800 117.639 1.161 RESID 75 (K): HA 4.195 4.195 4.115 0.080 RESID 75 (K): C 175.100 175.100 177.367 -2.267 RESID 75 (K): CA 54.730 54.730 57.874 -3.144 RESID 75 (K): H 7.668 7.668 8.072 -0.404 RESID 76 (M): N 118.300 118.300 117.102 1.198 RESID 76 (M): HA 4.331 4.331 4.752 -0.421 RESID 76 (M): C 173.900 173.900 175.287 -1.387 RESID 76 (M): CA 54.010 54.010 53.289 0.720 RESID 76 (M): H 7.861 7.861 7.996 -0.135 RESID 77 (K): N 120.200 120.200 119.984 0.216 RESID 77 (K): HA 4.298 4.298 4.483 -0.185 RESID 77 (K): C 173.800 173.800 176.086 -2.286 RESID 77 (K): CA 54.070 54.070 54.789 -0.719 RESID 77 (K): CB 30.370 30.370 35.209 -4.839 RESID 77 (K): H 7.797 7.797 8.096 -0.299 RESID 78 (D): N 121.400 121.400 123.007 -1.607 RESID 78 (D): HA 4.673 4.673 4.453 0.220 RESID 78 (D): C 173.900 173.900 177.228 -3.328 RESID 78 (D): CA 51.900 51.900 54.757 -2.857 RESID 78 (D): CB 38.510 38.510 41.372 -2.862 RESID 78 (D): H 8.191 8.191 8.600 -0.409 RESID 79 (T): N 114.600 114.600 110.098 4.502 RESID 79 (T): HA 4.263 4.263 4.170 0.093 RESID 79 (T): C 171.900 171.900 175.967 -4.067 RESID 79 (T): CA 59.510 59.510 65.012 -5.502 RESID 79 (T): CB 67.090 67.090 68.786 -1.696 RESID 79 (T): H 8.063 8.063 8.304 -0.241 RESID 80 (D): N 123.100 123.100 122.242 0.858 RESID 80 (D): HA 4.712 4.712 4.493 0.219 RESID 80 (D): C 173.900 173.900 178.294 -4.394 RESID 80 (D): CA 51.900 51.900 56.361 -4.461 RESID 80 (D): CB 38.670 38.670 39.526 -0.856 RESID 80 (D): H 8.423 8.423 8.752 -0.329 RESID 81 (S): N 116.900 116.900 116.933 -0.033 RESID 81 (S): HA 4.498 4.498 4.071 0.427 RESID 81 (S): C 172.700 172.700 175.757 -3.057 RESID 81 (S): CA 56.360 56.360 61.691 -5.332 RESID 81 (S): CB 61.310 61.310 63.114 -1.804 RESID 81 (S): H 8.357 8.357 7.687 0.670 RESID 82 (E): N 122.800 122.800 121.169 1.631 RESID 82 (E): HA 4.128 4.128 3.808 0.320 RESID 82 (E): C 175.300 175.300 177.896 -2.596 RESID 82 (E): CA 56.270 56.270 59.431 -3.160 RESID 82 (E): CB 26.750 26.750 29.518 -2.768 RESID 82 (E): H 8.532 8.532 7.835 0.697 RESID 83 (E): N 119.400 119.400 116.750 2.650 RESID 83 (E): HA 4.034 4.034 4.232 -0.198 RESID 83 (E): C 176.000 176.000 179.779 -3.779 RESID 83 (E): CA 57.070 57.070 58.533 -1.463 RESID 83 (E): H 8.365 8.365 7.992 0.373 RESID 84 (E): N 118.700 118.700 120.932 -2.232 RESID 84 (E): HA 4.147 4.147 4.114 0.033 RESID 84 (E): C 177.000 177.000 179.228 -2.228 RESID 84 (E): CA 56.670 56.670 58.913 -2.243 RESID 84 (E): CB 26.800 26.800 29.475 -2.675 RESID 84 (E): H 8.073 8.073 7.776 0.297 RESID 85 (I): N 122.200 122.200 118.997 3.203 RESID 85 (I): HA 3.994 3.994 3.690 0.304 RESID 85 (I): C 175.300 175.300 177.463 -2.163 RESID 85 (I): CA 62.130 62.130 64.365 -2.235 RESID 85 (I): CB 34.500 34.500 37.621 -3.121 RESID 85 (I): H 8.043 8.043 8.820 -0.777 RESID 86 (R): N 121.700 121.700 119.876 1.824 RESID 86 (R): C 176.700 176.700 178.941 -2.241 RESID 86 (R): CA 57.360 57.360 59.981 -2.621 RESID 86 (R): CB 27.050 27.050 29.976 -2.926 RESID 86 (R): H 8.415 8.415 8.290 0.125 RESID 87 (E): N 118.600 118.600 119.661 -1.061 RESID 87 (E): HA 4.109 4.109 4.195 -0.086 RESID 87 (E): C 175.900 175.900 177.444 -1.544 RESID 87 (E): CA 56.430 56.430 58.830 -2.400 RESID 87 (E): CB 26.550 26.550 29.202 -2.652 RESID 87 (E): H 8.056 8.056 7.975 0.081 RESID 88 (A): N 122.000 122.000 120.366 1.634 RESID 88 (A): HA 4.218 4.218 4.300 -0.082 RESID 88 (A): C 176.600 176.600 179.190 -2.590 RESID 88 (A): CA 52.450 52.450 53.870 -1.419 RESID 88 (A): CB 15.300 15.300 18.008 -2.708 RESID 88 (A): H 7.934 7.934 7.275 0.659 RESID 89 (F): N 118.900 118.900 120.800 -1.900 RESID 89 (F): HA 3.151 3.151 4.266 -1.115 RESID 89 (F): C 173.800 173.800 176.894 -3.094 RESID 89 (F): CA 59.500 59.500 61.367 -1.867 RESID 89 (F): CB 36.370 36.370 39.081 -2.711 RESID 89 (F): H 8.537 8.537 7.977 0.560 RESID 90 (R): N 115.600 115.600 118.551 -2.951 RESID 90 (R): HA 3.864 3.864 3.846 0.018 RESID 90 (R): C 175.500 175.500 178.035 -2.535 RESID 90 (R): CA 56.110 56.110 59.127 -3.017 RESID 90 (R): CB 27.650 27.650 30.031 -2.381 RESID 90 (R): H 7.656 7.656 8.130 -0.474 RESID 91 (V): N 118.300 118.300 118.546 -0.246 RESID 91 (V): HA 3.487 3.487 3.688 -0.201 RESID 91 (V): C 174.700 174.700 177.803 -3.103 RESID 91 (V): CA 63.010 63.010 65.981 -2.970 RESID 91 (V): H 7.496 7.496 7.422 0.074 RESID 92 (F): N 116.300 116.300 118.247 -1.947 RESID 92 (F): C 174.300 174.300 175.994 -1.694 RESID 92 (F): CA 57.410 57.410 60.335 -2.925 RESID 92 (F): CB 37.620 37.620 39.798 -2.178 RESID 92 (F): H 7.460 7.460 8.174 -0.714 RESID 93 (D): N 116.900 116.900 117.106 -0.206 RESID 93 (D): HA 4.504 4.504 4.723 -0.219 RESID 93 (D): C 174.900 174.900 175.695 -0.795 RESID 93 (D): CA 49.540 49.540 52.602 -3.062 RESID 93 (D): H 7.821 7.821 7.949 -0.128 RESID 94 (K): N 125.900 125.900 124.608 1.292 RESID 94 (K): HA 3.888 3.888 4.100 -0.212 RESID 94 (K): C 175.700 175.700 177.614 -1.914 RESID 94 (K): CA 56.410 56.410 58.686 -2.276 RESID 94 (K): CB 30.170 30.170 32.612 -2.442 RESID 94 (K): H 7.689 7.689 8.489 -0.800 RESID 95 (D): N 114.000 114.000 116.492 -2.492 RESID 95 (D): HA 4.554 4.554 4.421 0.133 RESID 95 (D): C 175.100 175.100 178.174 -3.074 RESID 95 (D): CA 50.320 50.320 55.675 -5.355 RESID 95 (D): CB 36.990 36.990 40.750 -3.760 RESID 95 (D): H 8.179 8.179 7.935 0.244 RESID 96 (G): N 109.300 109.300 109.144 0.156 RESID 96 (G): C 172.500 172.500 175.720 -3.220 RESID 96 (G): CA 44.500 44.500 46.740 -2.240 RESID 96 (G): H 7.765 7.765 8.649 -0.884 RESID 97 (N): N 119.600 119.600 123.150 -3.550 RESID 97 (N): HA 4.644 4.644 4.564 0.080 RESID 97 (N): C 173.400 173.400 175.784 -2.384 RESID 97 (N): CA 50.070 50.070 54.349 -4.279 RESID 97 (N): CB 35.520 35.520 39.011 -3.491 RESID 97 (N): H 8.302 8.302 8.547 -0.245 RESID 98 (G): N 113.000 113.000 106.289 6.711 RESID 98 (G): C 169.800 169.800 172.449 -2.649 RESID 98 (G): CA 42.510 42.510 44.298 -1.788 RESID 98 (G): H 10.620 10.620 7.969 2.651 RESID 99 (Y): N 115.900 115.900 117.974 -2.074 RESID 99 (Y): HA 5.036 5.036 4.749 0.287 RESID 99 (Y): C 171.900 171.900 175.909 -4.009 RESID 99 (Y): CA 53.390 53.390 56.482 -3.092 RESID 99 (Y): CB 40.530 40.530 41.068 -0.538 RESID 99 (Y): H 7.597 7.597 7.898 -0.301 RESID 100 (I): N 127.400 127.400 124.719 2.681 RESID 100 (I): HA 4.779 4.779 4.312 0.467 RESID 100 (I): C 172.900 172.900 176.232 -3.332 RESID 100 (I): CA 57.660 57.660 61.395 -3.736 RESID 100 (I): CB 35.950 35.950 38.757 -2.807 RESID 100 (I): H 10.120 10.120 8.396 1.724 RESID 101 (S): N 123.800 123.800 123.546 0.254 RESID 101 (S): C 172.600 172.600 175.570 -2.970 RESID 101 (S): CA 53.180 53.180 56.824 -3.643 RESID 101 (S): CB 63.970 63.970 64.346 -0.376 RESID 101 (S): H 8.944 8.944 8.472 0.472 RESID 102 (A): N 122.900 122.900 123.955 -1.055 RESID 102 (A): HA 3.914 3.914 4.030 -0.116 RESID 102 (A): C 176.700 176.700 178.825 -2.125 RESID 102 (A): CA 53.300 53.300 55.396 -2.096 RESID 102 (A): CB 15.450 15.450 18.266 -2.816 RESID 102 (A): H 9.178 9.178 8.954 0.224 RESID 103 (A): N 118.400 118.400 120.484 -2.084 RESID 103 (A): C 178.700 178.700 179.649 -0.949 RESID 103 (A): CA 52.550 52.550 55.010 -2.460 RESID 103 (A): CB 15.880 15.880 18.271 -2.391 RESID 103 (A): H 8.205 8.205 8.386 -0.181 RESID 104 (E): N 119.700 119.700 118.208 1.492 RESID 104 (E): C 176.600 176.600 178.864 -2.264 RESID 104 (E): CA 56.640 56.640 58.608 -1.968 RESID 104 (E): CB 26.640 26.640 29.637 -2.997 RESID 104 (E): H 7.835 7.835 7.756 0.079 RESID 105 (L): N 121.000 121.000 121.485 -0.485 RESID 105 (L): HA 4.099 4.099 4.087 0.012 RESID 105 (L): C 175.800 175.800 178.089 -2.289 RESID 105 (L): CA 55.660 55.660 57.782 -2.122 RESID 105 (L): CB 34.560 34.560 41.967 -7.407 RESID 105 (L): H 8.571 8.571 7.981 0.590 RESID 106 (R): N 117.500 117.500 118.685 -1.185 RESID 106 (R): C 176.000 176.000 177.743 -1.743 RESID 106 (R): CA 57.230 57.230 60.365 -3.135 RESID 106 (R): H 8.522 8.522 8.068 0.454 RESID 107 (H): N 119.000 119.000 117.202 1.798 RESID 107 (H): HA 4.286 4.286 4.338 -0.052 RESID 107 (H): C 174.900 174.900 177.486 -2.586 RESID 107 (H): CA 57.090 57.090 59.955 -2.865 RESID 107 (H): H 7.889 7.889 7.901 -0.012 RESID 108 (V): N 118.900 118.900 119.657 -0.757 RESID 108 (V): HA 3.485 3.485 3.672 -0.187 RESID 108 (V): C 175.400 175.400 178.114 -2.714 RESID 108 (V): CA 63.520 63.520 66.117 -2.597 RESID 108 (V): CB 29.200 29.200 31.543 -2.343 RESID 108 (V): H 7.958 7.958 7.405 0.553 RESID 109 (M): N 116.400 116.400 117.985 -1.585 RESID 109 (M): HA 4.331 4.331 4.183 0.148 RESID 109 (M): C 176.000 176.000 178.809 -2.809 RESID 109 (M): CA 54.910 54.910 57.737 -2.827 RESID 109 (M): CB 28.750 28.750 31.257 -2.507 RESID 109 (M): H 8.247 8.247 8.351 -0.104 RESID 110 (T): N 114.900 114.900 115.596 -0.696 RESID 110 (T): HA 4.152 4.152 3.881 0.271 RESID 110 (T): C 175.000 175.000 175.898 -0.898 RESID 110 (T): CA 63.270 63.270 65.993 -2.723 RESID 110 (T): CB 66.230 66.230 68.516 -2.286 RESID 110 (T): H 8.125 8.125 8.251 -0.126 RESID 111 (N): N 122.200 122.200 118.488 3.712 RESID 111 (N): HA 4.437 4.437 4.417 0.020 RESID 111 (N): C 173.700 173.700 177.394 -3.694 RESID 111 (N): CA 53.070 53.070 55.519 -2.449 RESID 111 (N): CB 35.820 35.820 38.411 -2.591 RESID 111 (N): H 7.867 7.867 7.466 0.401 RESID 112 (L): N 119.100 119.100 118.871 0.229 RESID 112 (L): HA 4.333 4.333 4.090 0.243 RESID 112 (L): C 174.700 174.700 176.749 -2.049 RESID 112 (L): CA 52.760 52.760 56.295 -3.535 RESID 112 (L): CB 39.450 39.450 42.555 -3.105 RESID 112 (L): H 7.850 7.850 7.257 0.593 RESID 113 (G): N 106.800 106.800 103.679 3.121 RESID 113 (G): C 171.700 171.700 172.366 -0.666 RESID 113 (G): CA 42.790 42.790 45.054 -2.264 RESID 113 (G): H 7.830 7.830 7.462 0.368 RESID 114 (E): N 120.600 120.600 119.567 1.033 RESID 114 (E): HA 4.400 4.400 4.629 -0.229 RESID 114 (E): C 172.800 172.800 177.216 -4.416 RESID 114 (E): CA 52.670 52.670 56.163 -3.494 RESID 114 (E): CB 27.960 27.960 30.669 -2.708 RESID 114 (E): H 7.914 7.914 8.686 -0.772 RESID 115 (K): N 124.000 124.000 120.241 3.759 RESID 115 (K): HA 4.357 4.357 4.120 0.237 RESID 115 (K): C 173.000 173.000 176.587 -3.587 RESID 115 (K): CA 53.020 53.020 58.254 -5.234 RESID 115 (K): CB 29.410 29.410 32.602 -3.192 RESID 115 (K): H 8.505 8.505 8.373 0.132 RESID 116 (L): N 125.000 125.000 117.837 7.163 RESID 116 (L): HA 4.759 4.759 4.401 0.358 RESID 116 (L): C 175.300 175.300 176.956 -1.656 RESID 116 (L): CA 51.420 51.420 53.855 -2.435 RESID 116 (L): CB 42.110 42.110 43.312 -1.202 RESID 116 (L): H 8.076 8.076 7.673 0.403 RESID 117 (T): N 114.500 114.500 111.827 2.673 RESID 117 (T): HA 4.453 4.453 4.229 0.224 RESID 117 (T): C 172.800 172.800 174.330 -1.530 RESID 117 (T): CA 57.970 57.970 62.067 -4.097 RESID 117 (T): CB 68.610 68.610 69.839 -1.229 RESID 117 (T): H 9.116 9.116 8.302 0.814 RESID 118 (D): N 121.000 121.000 119.261 1.739 RESID 118 (D): HA 4.196 4.196 4.634 -0.438 RESID 118 (D): C 175.900 175.900 177.682 -1.782 RESID 118 (D): CA 55.360 55.360 56.245 -0.885 RESID 118 (D): CB 37.110 37.110 40.942 -3.832 RESID 118 (D): H 8.847 8.847 8.658 0.189 RESID 119 (E): N 119.100 119.100 119.370 -0.270 RESID 119 (E): HA 4.070 4.070 4.357 -0.287 RESID 119 (E): C 176.500 176.500 177.487 -0.987 RESID 119 (E): CA 57.280 57.280 58.792 -1.512 RESID 119 (E): CB 26.430 26.430 29.579 -3.149 RESID 119 (E): H 8.626 8.626 8.386 0.240 RESID 120 (E): N 120.500 120.500 118.630 1.870 RESID 120 (E): HA 3.990 3.990 4.041 -0.051 RESID 120 (E): C 177.400 177.400 178.688 -1.288 RESID 120 (E): CA 56.590 56.590 59.341 -2.751 RESID 120 (E): CB 27.790 27.790 28.117 -0.327 RESID 120 (E): H 7.724 7.724 8.831 -1.107 RESID 121 (V): N 121.100 121.100 115.382 5.718 RESID 121 (V): HA 3.587 3.587 3.811 -0.224 RESID 121 (V): C 174.600 174.600 177.663 -3.063 RESID 121 (V): CA 64.310 64.310 65.440 -1.130 RESID 121 (V): CB 28.380 28.380 31.180 -2.800 RESID 121 (V): H 8.062 8.062 7.886 0.176 RESID 122 (D): N 119.600 119.600 121.498 -1.898 RESID 122 (D): HA 4.309 4.309 4.318 -0.009 RESID 122 (D): C 176.500 176.500 178.861 -2.361 RESID 122 (D): CA 55.000 55.000 57.302 -2.302 RESID 122 (D): CB 37.900 37.900 40.157 -2.257 RESID 122 (D): H 8.007 8.007 7.722 0.285 RESID 123 (E): N 119.300 119.300 118.848 0.452 RESID 123 (E): HA 3.998 3.998 4.083 -0.085 RESID 123 (E): C 175.400 175.400 178.796 -3.396 RESID 123 (E): CA 56.660 56.660 58.424 -1.764 RESID 123 (E): CB 26.790 26.790 29.545 -2.755 RESID 123 (E): H 7.967 7.967 8.128 -0.161 RESID 124 (M): N 119.600 119.600 120.979 -1.379 RESID 124 (M): HA 4.033 4.033 4.503 -0.470 RESID 124 (M): C 176.500 176.500 178.646 -2.146 RESID 124 (M): CA 56.970 56.970 58.483 -1.513 RESID 124 (M): CB 30.470 30.470 32.296 -1.826 RESID 124 (M): H 7.789 7.789 8.145 -0.356 RESID 125 (I): N 118.500 118.500 116.103 2.397 RESID 125 (I): HA 3.499 3.499 3.729 -0.230 RESID 125 (I): C 174.600 174.600 177.475 -2.875 RESID 125 (I): CA 61.190 61.190 63.807 -2.617 RESID 125 (I): CB 33.510 33.510 37.569 -4.059 RESID 125 (I): H 7.940 7.940 7.870 0.070 RESID 126 (R): N 118.300 118.300 119.177 -0.877 RESID 126 (R): HA 4.008 4.008 4.135 -0.127 RESID 126 (R): C 176.800 176.800 178.404 -1.604 RESID 126 (R): CA 57.100 57.100 58.851 -1.751 RESID 126 (R): CB 27.570 27.570 30.558 -2.988 RESID 126 (R): H 8.168 8.168 7.984 0.184 RESID 127 (E): N 116.300 116.300 119.710 -3.410 RESID 127 (E): HA 3.983 3.983 4.080 -0.097 RESID 127 (E): C 174.700 174.700 177.760 -3.060 RESID 127 (E): CA 55.880 55.880 58.777 -2.897 RESID 127 (E): CB 26.940 26.940 29.489 -2.549 RESID 127 (E): H 7.918 7.918 8.401 -0.483 RESID 128 (A): N 119.100 119.100 120.189 -1.089 RESID 128 (A): HA 4.418 4.418 4.005 0.413 RESID 128 (A): CA 49.510 49.510 54.077 -4.567 RESID 128 (A): CB 18.740 18.740 18.771 -0.031 RESID 128 (A): H 7.354 7.354 7.506 -0.152 RESID 129 (D): N 117.400 117.400 118.227 -0.827 RESID 129 (D): HA 4.502 4.502 4.650 -0.148 RESID 129 (D): C 173.400 173.400 176.607 -3.207 RESID 129 (D): CA 51.410 51.410 53.273 -1.863 RESID 129 (D): CB 37.700 37.700 42.515 -4.815 RESID 129 (D): H 7.871 7.871 7.533 0.338 RESID 130 (I): N 128.000 128.000 118.652 9.348 RESID 130 (I): HA 3.917 3.917 4.181 -0.264 RESID 130 (I): C 175.300 175.300 176.088 -0.788 RESID 130 (I): CA 60.710 60.710 61.187 -0.477 RESID 130 (I): CB 35.810 35.810 37.678 -1.867 RESID 130 (I): H 8.384 8.384 8.316 0.068 RESID 131 (D): N 116.800 116.800 122.900 -6.100 RESID 131 (D): HA 4.550 4.550 4.522 0.028 RESID 131 (D): C 175.600 175.600 177.692 -2.092 RESID 131 (D): CA 51.220 51.220 56.189 -4.969 RESID 131 (D): CB 37.230 37.230 41.096 -3.866 RESID 131 (D): H 8.281 8.281 9.130 -0.849 RESID 132 (G): N 108.500 108.500 106.592 1.908 RESID 132 (G): C 172.600 172.600 175.047 -2.447 RESID 132 (G): CA 44.850 44.850 46.180 -1.330 RESID 132 (G): H 7.575 7.575 8.655 -1.080 RESID 133 (D): N 120.800 120.800 119.192 1.608 RESID 133 (D): HA 4.464 4.464 4.550 -0.086 RESID 133 (D): C 174.900 174.900 177.113 -2.213 RESID 133 (D): CA 50.990 50.990 53.564 -2.574 RESID 133 (D): CB 37.590 37.590 40.671 -3.081 RESID 133 (D): H 8.326 8.326 8.089 0.237 RESID 134 (G): N 112.900 112.900 109.655 3.245 RESID 134 (G): C 170.200 170.200 173.191 -2.991 RESID 134 (G): CA 43.050 43.050 45.543 -2.493 RESID 134 (G): H 10.310 10.310 8.166 2.144 RESID 135 (Q): N 115.400 115.400 121.335 -5.935 RESID 135 (Q): HA 4.860 4.860 4.798 0.062 RESID 135 (Q): C 172.100 172.100 173.569 -1.469 RESID 135 (Q): CA 50.530 50.530 54.051 -3.521 RESID 135 (Q): CB 30.020 30.020 32.957 -2.937 RESID 135 (Q): H 7.937 7.937 8.064 -0.127 RESID 136 (V): N 125.500 125.500 121.635 3.865 RESID 136 (V): HA 5.190 5.190 4.619 0.571 RESID 136 (V): C 173.200 173.200 174.583 -1.383 RESID 136 (V): CA 59.100 59.100 60.840 -1.740 RESID 136 (V): CB 30.920 30.920 34.729 -3.809 RESID 136 (V): H 9.112 9.112 8.528 0.584 RESID 137 (N): N 129.000 129.000 121.995 7.005 RESID 137 (N): HA 5.232 5.232 5.247 -0.015 RESID 137 (N): C 172.200 172.200 174.893 -2.693 RESID 137 (N): CA 48.460 48.460 52.123 -3.663 RESID 137 (N): CB 35.690 35.690 41.773 -6.083 RESID 137 (N): H 9.509 9.509 7.838 1.671 RESID 138 (Y): N 118.400 118.400 122.679 -4.279 RESID 138 (Y): HA 3.424 3.424 4.382 -0.958 RESID 138 (Y): C 173.500 173.500 177.206 -3.706 RESID 138 (Y): CA 60.030 60.030 62.995 -2.965 RESID 138 (Y): H 8.420 8.420 9.268 -0.848 RESID 139 (E): N 118.400 118.400 117.211 1.189 RESID 139 (E): HA 3.641 3.641 3.799 -0.158 RESID 139 (E): C 177.900 177.900 178.889 -0.989 RESID 139 (E): CA 57.740 57.740 60.612 -2.872 RESID 139 (E): CB 26.390 26.390 28.668 -2.278 RESID 139 (E): H 8.066 8.066 8.993 -0.927 RESID 140 (E): N 119.900 119.900 119.234 0.666 RESID 140 (E): C 176.700 176.700 178.703 -2.003 RESID 140 (E): CA 55.900 55.900 58.853 -2.953 RESID 140 (E): CB 27.200 27.200 29.239 -2.039 RESID 140 (E): H 8.728 8.728 7.717 1.011 RESID 141 (F): N 124.600 124.600 119.638 4.962 RESID 141 (F): HA 3.984 3.984 4.095 -0.111 RESID 141 (F): C 174.200 174.200 177.632 -3.432 RESID 141 (F): CA 58.960 58.960 61.841 -2.881 RESID 141 (F): CB 37.270 37.270 38.380 -1.110 RESID 141 (F): H 8.920 8.920 7.547 1.373 RESID 142 (V): N 119.300 119.300 117.754 1.546 RESID 142 (V): HA 3.121 3.121 3.495 -0.374 RESID 142 (V): C 176.900 176.900 177.033 -0.133 RESID 142 (V): CA 64.430 64.430 66.285 -1.855 RESID 142 (V): H 8.536 8.536 7.578 0.958 RESID 143 (Q): N 118.200 118.200 115.898 2.302 RESID 143 (Q): HA 3.851 3.851 4.109 -0.258 RESID 143 (Q): C 175.300 175.300 177.574 -2.274 RESID 143 (Q): CA 56.260 56.260 56.916 -0.656 RESID 143 (Q): H 7.404 7.404 7.278 0.126 RESID 144 (M): N 119.400 119.400 118.313 1.087 RESID 144 (M): HA 4.107 4.107 4.209 -0.102 RESID 144 (M): C 175.400 175.400 176.752 -1.352 RESID 144 (M): CA 55.500 55.500 58.148 -2.648 RESID 144 (M): CB 30.460 30.460 33.476 -3.016 RESID 144 (M): H 7.878 7.878 7.735 0.143 RESID 145 (M): N 115.000 115.000 119.012 -4.012 RESID 145 (M): HA 4.281 4.281 4.582 -0.301 RESID 145 (M): C 174.900 174.900 174.742 0.158 RESID 145 (M): CA 52.740 52.740 55.671 -2.931 RESID 145 (M): H 7.852 7.852 7.583 0.269 RESID 146 (T): N 111.100 111.100 116.975 -5.875 RESID 146 (T): HA 4.306 4.306 4.459 -0.153 RESID 146 (T): C 171.600 171.600 173.956 -2.356 RESID 146 (T): CA 59.830 59.830 62.346 -2.516 RESID 146 (T): CB 67.510 67.510 68.843 -1.333 RESID 146 (T): H 7.571 7.571 8.201 -0.630 RESID 147 (A): N 126.300 126.300 127.955 -1.655 RESID 147 (A): HA 4.300 4.300 4.005 0.295 RESID 147 (A): C 174.000 174.000 177.174 -3.174 RESID 147 (A): CA 50.190 50.190 54.466 -4.276 RESID 147 (A): CB 16.480 16.480 19.181 -2.701 RESID 147 (A): H 7.723 7.723 8.217 -0.494 N HA C CA CB H RESID 3 (Q): ----- 0.216 -3.033 -3.815 -2.296 -0.311 RESID 4 (L): 2.264 -0.218 -0.717 -2.089 -2.942 0.120 RESID 5 (T): -2.280 0.094 -2.188 -1.919 -3.558 0.487 RESID 6 (E): -1.952 -0.041 -1.486 -2.153 -3.132 -0.036 RESID 7 (E): 0.729 0.037 -2.593 -2.117 -2.889 0.043 RESID 8 (Q): 1.626 -0.271 -3.198 -2.705 -2.099 0.203 RESID 9 (I): -0.314 -0.098 -2.831 -1.265 -2.793 0.966 RESID 10 (A): -1.032 ----- -0.918 -2.664 -2.628 -0.402 RESID 11 (E): 0.471 0.272 -1.120 -2.596 -2.741 -0.112 RESID 12 (F): 2.067 0.766 -1.952 -4.688 -3.514 0.663 RESID 13 (K): 3.959 -0.073 -2.419 -2.157 -3.075 1.658 RESID 14 (E): 1.877 -0.037 -2.318 -2.104 -2.912 -0.562 RESID 15 (A): 0.670 0.289 -2.754 -2.225 -2.567 -0.440 RESID 16 (F): 1.110 -1.244 -2.526 -2.035 -2.232 1.252 RESID 17 (S): -1.554 -0.216 -3.380 -1.815 -3.094 0.033 RESID 18 (L): -3.181 0.064 -2.633 -3.317 -2.526 0.207 RESID 19 (F): -0.298 ----- -4.010 -5.029 -0.150 -0.206 RESID 20 (D): -0.888 0.005 -3.659 -4.964 -4.637 0.001 RESID 21 (K): 5.214 0.058 -2.140 -3.128 -2.187 -0.130 RESID 22 (D): -3.004 0.203 -2.096 -5.529 -4.019 0.328 RESID 23 (G): 0.306 ----- -1.407 0.105 ----- 0.003 RESID 24 (D): 0.437 0.089 -1.508 -5.332 -5.916 -0.347 RESID 25 (G): 5.746 ----- -2.591 -1.708 ----- 2.613 RESID 26 (T): -8.245 0.848 -2.486 -4.942 -2.638 -0.466 RESID 27 (I): 0.669 0.290 -1.461 -2.262 -2.372 1.550 RESID 28 (T): -0.674 -0.197 -2.167 -2.490 -2.425 0.152 RESID 29 (T): -0.242 0.155 -2.134 -2.607 -3.486 0.398 RESID 30 (K): -0.690 0.143 -1.822 -2.834 -2.255 -0.080 RESID 31 (E): 2.450 0.058 -2.560 -2.336 -2.604 0.209 RESID 32 (L): -0.535 -0.224 -2.490 -1.845 -1.915 1.123 RESID 33 (G): 1.070 ----- -3.668 -1.775 ----- -0.146 RESID 34 (T): -1.356 -0.036 -1.820 -2.365 -2.568 0.408 RESID 35 (V): 0.728 -0.165 -0.488 -2.131 -2.775 -0.142 RESID 36 (M): 0.935 0.057 -1.532 -1.320 ----- 1.036 RESID 37 (R): 0.570 0.742 -0.614 -2.930 ----- 0.355 RESID 38 (S): 2.966 0.156 -3.782 -2.132 -2.639 -0.231 RESID 39 (L): 0.840 0.057 -1.872 -2.053 ----- 0.044 RESID 40 (G): -1.677 ----- -2.412 -2.709 ----- 0.074 RESID 41 (Q): -2.501 0.693 -2.600 -4.660 -0.040 -0.656 RESID 42 (N): -3.947 -0.095 ----- -1.397 ----- 0.040 RESID 43 (P): ----- 0.663 -3.409 -6.038 -2.189 ----- RESID 44 (T): -0.099 0.746 -4.173 -8.780 0.133 0.723 RESID 45 (E): 0.759 -0.350 -2.031 -0.591 -3.220 0.257 RESID 46 (A): -3.099 0.015 -1.930 -2.867 -2.366 -0.013 RESID 47 (E): 1.178 -0.183 -1.902 -2.154 -2.696 -0.159 RESID 48 (L): 0.031 -0.009 -2.678 -1.612 -1.873 0.713 RESID 49 (Q): -1.524 -0.047 -2.228 -3.085 -2.388 -0.237 RESID 50 (D): 1.362 -0.122 -2.077 -1.476 -3.134 0.455 RESID 51 (M): -1.618 -0.064 -1.838 -2.354 -2.069 0.536 RESID 52 (I): -0.781 -0.040 -2.612 -3.358 1.632 -0.970 RESID 53 (N): -0.071 0.015 -2.677 -3.526 -2.654 0.699 RESID 54 (E): -3.658 0.051 -2.842 -3.056 -1.992 -0.195 RESID 55 (V): -8.649 0.542 -4.744 -7.121 ----- -0.327 RESID 56 (D): 6.290 0.090 ----- -4.475 -3.113 -0.989 RESID 57 (A): 11.207 -0.030 -2.115 -1.513 -1.198 0.757 RESID 58 (D): -4.461 0.208 -1.840 -5.641 -3.624 0.550 RESID 59 (G): 1.554 ----- -0.822 -0.574 ----- -0.288 RESID 60 (N): 3.724 -0.238 0.038 -1.502 -1.421 0.313 RESID 61 (G): 6.525 ----- -2.628 -3.033 ----- 1.863 RESID 62 (T): 1.245 -0.219 -2.709 -2.705 -3.104 0.302 RESID 63 (I): 0.764 0.866 -1.283 -3.044 -5.208 -0.059 RESID 64 (D): 1.916 0.561 -3.304 -4.574 -2.041 0.108 RESID 65 (F): -1.824 ----- ----- -2.623 ----- -0.059 RESID 66 (P): ----- ----- -1.614 -2.367 -3.314 ----- RESID 67 (E): 0.265 ----- -2.669 -2.715 -2.571 -0.719 RESID 68 (F): 0.821 ----- -2.381 -3.219 -1.488 0.508 RESID 69 (L): 0.546 -0.543 -2.521 -2.881 -3.424 -0.093 RESID 70 (T): 0.155 0.401 -2.873 -3.006 -2.892 -0.050 RESID 71 (M): 0.086 -0.197 -2.119 -2.946 -1.923 -0.677 RESID 72 (M): -0.426 0.030 -2.568 -4.300 -2.484 0.075 RESID 73 (A): -0.522 0.150 -2.161 -3.085 -2.625 0.110 RESID 74 (R): -0.314 ----- -3.452 -3.306 -2.644 -0.289 RESID 75 (K): 1.161 0.080 -2.267 -3.144 ----- -0.404 RESID 76 (M): 1.198 -0.421 -1.387 0.720 ----- -0.135 RESID 77 (K): 0.216 -0.185 -2.286 -0.719 -4.839 -0.299 RESID 78 (D): -1.607 0.220 -3.328 -2.857 -2.862 -0.409 RESID 79 (T): 4.502 0.093 -4.067 -5.502 -1.696 -0.241 RESID 80 (D): 0.858 0.219 -4.394 -4.461 -0.856 -0.329 RESID 81 (S): -0.033 0.427 -3.057 -5.332 -1.804 0.670 RESID 82 (E): 1.631 0.320 -2.596 -3.160 -2.768 0.697 RESID 83 (E): 2.650 -0.198 -3.779 -1.463 ----- 0.373 RESID 84 (E): -2.232 0.033 -2.228 -2.243 -2.675 0.297 RESID 85 (I): 3.203 0.304 -2.163 -2.235 -3.121 -0.777 RESID 86 (R): 1.824 ----- -2.241 -2.621 -2.926 0.125 RESID 87 (E): -1.061 -0.086 -1.544 -2.400 -2.652 0.081 RESID 88 (A): 1.634 -0.082 -2.590 -1.419 -2.708 0.659 RESID 89 (F): -1.900 -1.115 -3.094 -1.867 -2.711 0.560 RESID 90 (R): -2.951 0.018 -2.535 -3.017 -2.381 -0.474 RESID 91 (V): -0.246 -0.201 -3.103 -2.970 ----- 0.074 RESID 92 (F): -1.947 ----- -1.694 -2.925 -2.178 -0.714 RESID 93 (D): -0.206 -0.219 -0.795 -3.062 ----- -0.128 RESID 94 (K): 1.292 -0.212 -1.914 -2.276 -2.442 -0.800 RESID 95 (D): -2.492 0.133 -3.074 -5.355 -3.760 0.244 RESID 96 (G): 0.156 ----- -3.220 -2.240 ----- -0.884 RESID 97 (N): -3.550 0.080 -2.384 -4.279 -3.491 -0.245 RESID 98 (G): 6.711 ----- -2.649 -1.788 ----- 2.651 RESID 99 (Y): -2.074 0.287 -4.009 -3.092 -0.538 -0.301 RESID 100 (I): 2.681 0.467 -3.332 -3.736 -2.807 1.724 RESID 101 (S): 0.254 ----- -2.970 -3.643 -0.376 0.472 RESID 102 (A): -1.055 -0.116 -2.125 -2.096 -2.816 0.224 RESID 103 (A): -2.084 ----- -0.949 -2.460 -2.391 -0.181 RESID 104 (E): 1.492 ----- -2.264 -1.968 -2.997 0.079 RESID 105 (L): -0.485 0.012 -2.289 -2.122 -7.407 0.590 RESID 106 (R): -1.185 ----- -1.743 -3.135 ----- 0.454 RESID 107 (H): 1.798 -0.052 -2.586 -2.865 ----- -0.012 RESID 108 (V): -0.757 -0.187 -2.714 -2.597 -2.343 0.553 RESID 109 (M): -1.585 0.148 -2.809 -2.827 -2.507 -0.104 RESID 110 (T): -0.696 0.271 -0.898 -2.723 -2.286 -0.126 RESID 111 (N): 3.712 0.020 -3.694 -2.449 -2.591 0.401 RESID 112 (L): 0.229 0.243 -2.049 -3.535 -3.105 0.593 RESID 113 (G): 3.121 ----- -0.666 -2.264 ----- 0.368 RESID 114 (E): 1.033 -0.229 -4.416 -3.494 -2.708 -0.772 RESID 115 (K): 3.759 0.237 -3.587 -5.234 -3.192 0.132 RESID 116 (L): 7.163 0.358 -1.656 -2.435 -1.202 0.403 RESID 117 (T): 2.673 0.224 -1.530 -4.097 -1.229 0.814 RESID 118 (D): 1.739 -0.438 -1.782 -0.885 -3.832 0.189 RESID 119 (E): -0.270 -0.287 -0.987 -1.512 -3.149 0.240 RESID 120 (E): 1.870 -0.051 -1.288 -2.751 -0.327 -1.107 RESID 121 (V): 5.718 -0.224 -3.063 -1.130 -2.800 0.176 RESID 122 (D): -1.898 -0.009 -2.361 -2.302 -2.257 0.285 RESID 123 (E): 0.452 -0.085 -3.396 -1.764 -2.755 -0.161 RESID 124 (M): -1.379 -0.470 -2.146 -1.513 -1.826 -0.356 RESID 125 (I): 2.397 -0.230 -2.875 -2.617 -4.059 0.070 RESID 126 (R): -0.877 -0.127 -1.604 -1.751 -2.988 0.184 RESID 127 (E): -3.410 -0.097 -3.060 -2.897 -2.549 -0.483 RESID 128 (A): -1.089 0.413 ----- -4.567 -0.031 -0.152 RESID 129 (D): -0.827 -0.148 -3.207 -1.863 -4.815 0.338 RESID 130 (I): 9.348 -0.264 -0.788 -0.477 -1.867 0.068 RESID 131 (D): -6.100 0.028 -2.092 -4.969 -3.866 -0.849 RESID 132 (G): 1.908 ----- -2.447 -1.330 ----- -1.080 RESID 133 (D): 1.608 -0.086 -2.213 -2.574 -3.081 0.237 RESID 134 (G): 3.245 ----- -2.991 -2.493 ----- 2.144 RESID 135 (Q): -5.935 0.062 -1.469 -3.521 -2.937 -0.127 RESID 136 (V): 3.865 0.571 -1.383 -1.740 -3.809 0.584 RESID 137 (N): 7.005 -0.015 -2.693 -3.663 -6.083 1.671 RESID 138 (Y): -4.279 -0.958 -3.706 -2.965 ----- -0.848 RESID 139 (E): 1.189 -0.158 -0.989 -2.872 -2.278 -0.927 RESID 140 (E): 0.666 ----- -2.003 -2.953 -2.039 1.011 RESID 141 (F): 4.962 -0.111 -3.432 -2.881 -1.110 1.373 RESID 142 (V): 1.546 -0.374 -0.133 -1.855 ----- 0.958 RESID 143 (Q): 2.302 -0.258 -2.274 -0.656 ----- 0.126 RESID 144 (M): 1.087 -0.102 -1.352 -2.648 -3.016 0.143 RESID 145 (M): -4.012 -0.301 0.158 -2.931 ----- 0.269 RESID 146 (T): -5.875 -0.153 -2.356 -2.516 -1.333 -0.630 RESID 147 (A): -1.655 0.295 -3.174 -4.276 -2.701 -0.494 DATA CS_STAT_INFO N RMS: 3.005 ppm Count: 143 Average Difference: -0.354 +/- 2.994 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 142 Average Difference: -0.030 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 2.520 ppm Count: 142 Average Difference: 2.343 +/- 0.933 ppm DATA CS_STAT_INFO CA RMS: 3.111 ppm Count: 146 Average Difference: 2.806 +/- 1.349 ppm DATA CS_STAT_INFO CB RMS: 2.873 ppm Count: 118 Average Difference: 2.612 +/- 1.202 ppm DATA CS_STAT_INFO HN RMS: 0.681 ppm Count: 144 Average Difference: -0.148 +/- 0.667 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (D): N 118.400 118.400 122.503 -4.103 RESID 2 (D): HA 4.614 4.614 4.870 -0.256 RESID 2 (D): C 173.000 173.000 175.402 -2.402 RESID 2 (D): CA 52.020 52.020 54.209 -2.189 RESID 2 (D): CB 38.820 38.820 40.949 -2.129 RESID 2 (D): H 8.311 8.311 8.408 -0.097 RESID 3 (Q): HA 4.354 4.354 4.517 -0.163 RESID 3 (Q): C 173.000 173.000 174.532 -1.532 RESID 3 (Q): CA 52.910 52.910 54.645 -1.735 RESID 3 (Q): CB 27.150 27.150 31.392 -4.242 RESID 3 (Q): H 8.321 8.321 8.437 -0.116 RESID 4 (L): N 123.200 123.200 122.651 0.549 RESID 4 (L): HA 4.650 4.650 4.608 0.042 RESID 4 (L): C 175.100 175.100 176.460 -1.360 RESID 4 (L): CA 51.790 51.790 54.722 -2.932 RESID 4 (L): CB 40.860 40.860 42.666 -1.806 RESID 4 (L): H 8.268 8.268 8.612 -0.344 RESID 5 (T): N 113.000 113.000 117.946 -4.946 RESID 5 (T): HA 4.754 4.754 4.588 0.166 RESID 5 (T): C 172.800 172.800 174.425 -1.625 RESID 5 (T): CA 57.880 57.880 60.444 -2.564 RESID 5 (T): CB 68.480 68.480 71.326 -2.846 RESID 5 (T): H 8.682 8.682 7.931 0.751 RESID 6 (E): N 120.500 120.500 121.299 -0.799 RESID 6 (E): HA 3.963 3.963 4.103 -0.140 RESID 6 (E): C 176.800 176.800 178.411 -1.611 RESID 6 (E): CA 57.430 57.430 58.734 -1.304 RESID 6 (E): CB 26.520 26.520 29.750 -3.229 RESID 6 (E): H 8.990 8.990 8.854 0.136 RESID 7 (E): N 119.600 119.600 118.629 0.971 RESID 7 (E): HA 4.069 4.069 4.043 0.026 RESID 7 (E): C 176.500 176.500 178.882 -2.382 RESID 7 (E): CA 57.380 57.380 59.249 -1.869 RESID 7 (E): CB 26.430 26.430 29.351 -2.921 RESID 7 (E): H 8.668 8.668 8.655 0.013 RESID 8 (Q): N 120.100 120.100 118.436 1.664 RESID 8 (Q): HA 3.869 3.869 4.075 -0.206 RESID 8 (Q): C 175.700 175.700 178.819 -3.119 RESID 8 (Q): CA 55.950 55.950 58.534 -2.584 RESID 8 (Q): CB 26.810 26.810 28.861 -2.051 RESID 8 (Q): H 7.721 7.721 7.636 0.085 RESID 9 (I): N 119.600 119.600 118.908 0.692 RESID 9 (I): HA 3.712 3.712 4.006 -0.294 RESID 9 (I): C 175.100 175.100 177.796 -2.696 RESID 9 (I): CA 63.530 63.530 64.232 -0.702 RESID 9 (I): CB 35.080 35.080 37.812 -2.732 RESID 9 (I): H 8.373 8.373 7.386 0.987 RESID 10 (A): N 121.300 121.300 122.800 -1.500 RESID 10 (A): C 178.400 178.400 179.183 -0.783 RESID 10 (A): CA 52.790 52.790 55.103 -2.313 RESID 10 (A): CB 15.360 15.360 17.898 -2.538 RESID 10 (A): H 7.984 7.984 7.954 0.030 RESID 11 (E): N 119.500 119.500 119.264 0.236 RESID 11 (E): HA 4.147 4.147 3.862 0.285 RESID 11 (E): C 177.900 177.900 179.079 -1.179 RESID 11 (E): CA 56.670 56.670 59.219 -2.549 RESID 11 (E): CB 26.500 26.500 29.150 -2.650 RESID 11 (E): H 7.779 7.779 7.817 -0.038 RESID 12 (F): N 120.200 120.200 118.086 2.114 RESID 12 (F): HA 5.020 5.020 4.326 0.694 RESID 12 (F): C 176.100 176.100 177.848 -1.748 RESID 12 (F): CA 56.610 56.610 61.364 -4.754 RESID 12 (F): CB 35.280 35.280 38.821 -3.541 RESID 12 (F): H 8.562 8.562 7.667 0.895 RESID 13 (K): N 123.500 123.500 120.218 3.282 RESID 13 (K): HA 3.989 3.989 4.052 -0.063 RESID 13 (K): C 176.700 176.700 179.122 -2.422 RESID 13 (K): CA 57.520 57.520 59.938 -2.418 RESID 13 (K): CB 29.310 29.310 32.358 -3.048 RESID 13 (K): H 9.161 9.161 7.589 1.572 RESID 14 (E): N 120.400 120.400 118.286 2.114 RESID 14 (E): HA 4.125 4.125 4.149 -0.024 RESID 14 (E): C 176.800 176.800 179.112 -2.312 RESID 14 (E): CA 56.730 56.730 58.924 -2.194 RESID 14 (E): CB 26.600 26.600 29.475 -2.875 RESID 14 (E): H 7.786 7.786 8.581 -0.795 RESID 15 (A): N 122.600 122.600 122.097 0.503 RESID 15 (A): HA 4.283 4.283 3.968 0.315 RESID 15 (A): C 176.400 176.400 179.437 -3.037 RESID 15 (A): CA 52.590 52.590 54.571 -1.981 RESID 15 (A): CB 15.540 15.540 18.130 -2.590 RESID 15 (A): H 7.981 7.981 8.202 -0.221 RESID 16 (F): N 119.400 119.400 119.188 0.212 RESID 16 (F): HA 3.206 3.206 4.491 -1.285 RESID 16 (F): C 174.600 174.600 177.086 -2.486 RESID 16 (F): CA 59.360 59.360 61.535 -2.175 RESID 16 (F): CB 37.040 37.040 39.362 -2.322 RESID 16 (F): H 8.796 8.796 8.466 0.330 RESID 17 (S): N 112.600 112.600 113.683 -1.083 RESID 17 (S): HA 4.028 4.028 4.255 -0.227 RESID 17 (S): C 172.400 172.400 176.086 -3.686 RESID 17 (S): CA 58.820 58.820 60.642 -1.822 RESID 17 (S): CB 60.680 60.680 63.271 -2.591 RESID 17 (S): H 7.898 7.898 8.021 -0.123 RESID 18 (L): N 121.000 121.000 124.172 -3.172 RESID 18 (L): HA 3.995 3.995 3.948 0.047 RESID 18 (L): C 175.300 175.300 177.921 -2.621 RESID 18 (L): CA 54.490 54.490 57.781 -3.291 RESID 18 (L): CB 38.870 38.870 41.463 -2.593 RESID 18 (L): H 7.426 7.426 7.210 0.216 RESID 19 (F): N 115.200 115.200 115.189 0.011 RESID 19 (F): C 174.100 174.100 178.189 -4.089 RESID 19 (F): CA 56.640 56.640 61.360 -4.720 RESID 19 (F): CB 38.250 38.250 38.491 -0.241 RESID 19 (F): H 7.309 7.309 7.545 -0.236 RESID 20 (D): N 117.700 117.700 118.644 -0.944 RESID 20 (D): HA 4.540 4.540 4.684 -0.144 RESID 20 (D): C 174.500 174.500 178.088 -3.588 RESID 20 (D): CA 49.720 49.720 54.474 -4.754 RESID 20 (D): CB 36.200 36.200 40.948 -4.748 RESID 20 (D): H 7.814 7.814 7.841 -0.027 RESID 21 (K): N 124.400 124.400 119.279 5.121 RESID 21 (K): HA 3.954 3.954 3.881 0.073 RESID 21 (K): C 175.500 175.500 177.610 -2.110 RESID 21 (K): CA 55.890 55.890 59.088 -3.198 RESID 21 (K): CB 30.060 30.060 32.248 -2.188 RESID 21 (K): H 7.652 7.652 7.795 -0.143 RESID 22 (D): N 113.900 113.900 116.996 -3.096 RESID 22 (D): HA 4.585 4.585 4.388 0.197 RESID 22 (D): C 175.000 175.000 177.091 -2.091 RESID 22 (D): CA 50.130 50.130 55.735 -5.605 RESID 22 (D): CB 36.910 36.910 40.980 -4.071 RESID 22 (D): H 8.056 8.056 7.804 0.252 RESID 23 (G): N 109.200 109.200 109.220 -0.020 RESID 23 (G): C 172.300 172.300 173.538 -1.238 RESID 23 (G): CA 44.590 44.590 44.682 -0.092 RESID 23 (G): H 7.660 7.660 7.764 -0.104 RESID 24 (D): N 118.600 118.600 118.300 0.300 RESID 24 (D): HA 4.617 4.617 4.509 0.108 RESID 24 (D): C 174.200 174.200 175.684 -1.484 RESID 24 (D): CA 49.970 49.970 55.090 -5.120 RESID 24 (D): CB 35.090 35.090 41.062 -5.971 RESID 24 (D): H 8.052 8.052 8.364 -0.312 RESID 25 (G): N 113.400 113.400 107.746 5.654 RESID 25 (G): C 170.600 170.600 173.283 -2.683 RESID 25 (G): CA 43.160 43.160 44.860 -1.700 RESID 25 (G): H 10.570 10.570 7.933 2.637 RESID 26 (T): N 109.100 109.100 118.381 -9.281 RESID 26 (T): HA 5.271 5.271 4.595 0.676 RESID 26 (T): C 170.200 170.200 172.825 -2.625 RESID 26 (T): CA 57.170 57.170 62.307 -5.137 RESID 26 (T): CB 69.920 69.920 72.653 -2.733 RESID 26 (T): H 7.661 7.661 8.402 -0.741 RESID 27 (I): N 127.100 127.100 126.268 0.832 RESID 27 (I): HA 4.971 4.971 4.637 0.334 RESID 27 (I): C 173.400 173.400 174.812 -1.412 RESID 27 (I): CA 57.820 57.820 60.085 -2.265 RESID 27 (I): CB 36.720 36.720 39.669 -2.950 RESID 27 (I): H 9.766 9.766 8.310 1.456 RESID 28 (T): N 116.500 116.500 115.892 0.608 RESID 28 (T): HA 4.802 4.802 5.017 -0.215 RESID 28 (T): C 173.900 173.900 176.095 -2.195 RESID 28 (T): CA 56.980 56.980 59.639 -2.659 RESID 28 (T): CB 69.730 69.730 72.683 -2.953 RESID 28 (T): H 8.458 8.458 7.652 0.806 RESID 29 (T): N 112.900 112.900 114.309 -1.409 RESID 29 (T): HA 4.169 4.169 3.977 0.192 RESID 29 (T): C 174.500 174.500 176.448 -1.948 RESID 29 (T): CA 63.940 63.940 66.422 -2.482 RESID 29 (T): CB 65.170 65.170 68.590 -3.420 RESID 29 (T): H 9.066 9.066 8.883 0.183 RESID 30 (K): N 120.800 120.800 121.620 -0.820 RESID 30 (K): HA 4.111 4.111 3.943 0.168 RESID 30 (K): C 177.200 177.200 178.518 -1.318 RESID 30 (K): CA 56.530 56.530 59.715 -3.185 RESID 30 (K): CB 29.960 29.960 32.089 -2.129 RESID 30 (K): H 7.664 7.664 8.319 -0.655 RESID 31 (E): N 121.400 121.400 119.326 2.074 RESID 31 (E): HA 4.065 4.065 4.046 0.019 RESID 31 (E): C 176.500 176.500 179.663 -3.163 RESID 31 (E): CA 56.580 56.580 59.054 -2.474 RESID 31 (E): CB 27.160 27.160 29.731 -2.571 RESID 31 (E): H 7.635 7.635 7.499 0.136 RESID 32 (L): N 120.600 120.600 121.786 -1.186 RESID 32 (L): HA 4.082 4.082 4.313 -0.231 RESID 32 (L): C 176.300 176.300 179.026 -2.726 RESID 32 (L): CA 55.410 55.410 57.532 -2.122 RESID 32 (L): CB 39.970 39.970 41.849 -1.879 RESID 32 (L): H 8.699 8.699 7.874 0.825 RESID 33 (G): N 105.600 105.600 104.310 1.290 RESID 33 (G): C 172.500 172.500 176.177 -3.677 RESID 33 (G): CA 45.720 45.720 47.557 -1.837 RESID 33 (G): H 8.616 8.616 8.799 -0.183 RESID 34 (T): N 118.000 118.000 119.458 -1.458 RESID 34 (T): HA 3.913 3.913 4.003 -0.090 RESID 34 (T): C 174.500 174.500 176.412 -1.912 RESID 34 (T): CA 64.250 64.250 66.445 -2.195 RESID 34 (T): CB 66.100 66.100 68.523 -2.423 RESID 34 (T): H 7.867 7.867 7.573 0.294 RESID 35 (V): N 122.100 122.100 122.384 -0.284 RESID 35 (V): HA 3.458 3.458 3.709 -0.251 RESID 35 (V): C 176.500 176.500 177.112 -0.612 RESID 35 (V): CA 63.630 63.630 65.861 -2.231 RESID 35 (V): CB 28.120 28.120 30.989 -2.869 RESID 35 (V): H 7.613 7.613 8.240 -0.627 RESID 36 (M): N 118.400 118.400 118.179 0.221 RESID 36 (M): HA 4.095 4.095 4.050 0.045 RESID 36 (M): C 176.500 176.500 178.322 -1.822 RESID 36 (M): CA 56.420 56.420 57.668 -1.248 RESID 36 (M): H 8.440 8.440 7.509 0.931 RESID 37 (R): N 119.000 119.000 119.226 -0.226 RESID 37 (R): HA 4.801 4.801 4.000 0.801 RESID 37 (R): C 178.500 178.500 179.460 -0.960 RESID 37 (R): CA 56.420 56.420 59.653 -3.233 RESID 37 (R): H 8.474 8.474 8.443 0.031 RESID 38 (S): N 118.800 118.800 116.557 2.243 RESID 38 (S): HA 4.380 4.380 4.202 0.178 RESID 38 (S): C 172.200 172.200 176.312 -4.112 RESID 38 (S): CA 58.930 58.930 61.420 -2.490 RESID 38 (S): CB 60.200 60.200 62.998 -2.798 RESID 38 (S): H 7.899 7.899 7.977 -0.078 RESID 39 (L): N 120.600 120.600 118.577 2.023 RESID 39 (L): HA 4.495 4.495 4.432 0.063 RESID 39 (L): C 174.800 174.800 177.963 -3.163 RESID 39 (L): CA 51.930 51.930 54.279 -2.349 RESID 39 (L): H 7.364 7.364 7.804 -0.440 RESID 40 (G): N 106.800 106.800 108.859 -2.059 RESID 40 (G): C 171.700 171.700 174.253 -2.553 RESID 40 (G): CA 42.970 42.970 46.408 -3.438 RESID 40 (G): H 7.862 7.862 7.932 -0.070 RESID 41 (Q): N 118.400 118.400 122.629 -4.229 RESID 41 (Q): HA 4.480 4.480 4.468 0.012 RESID 41 (Q): C 171.400 171.400 173.309 -1.909 RESID 41 (Q): CA 51.890 51.890 55.372 -3.482 RESID 41 (Q): CB 28.080 28.080 31.955 -3.875 RESID 41 (Q): H 7.788 7.788 8.563 -0.775 RESID 42 (N): N 116.300 116.300 122.143 -5.843 RESID 42 (N): HA 5.193 5.193 5.394 -0.201 RESID 42 (N): CA 48.620 48.620 49.782 -1.162 RESID 42 (N): H 8.665 8.665 8.471 0.194 RESID 43 (P): HA 4.735 4.735 4.100 0.635 RESID 43 (P): C 175.100 175.100 178.521 -3.421 RESID 43 (P): CA 59.780 59.780 65.677 -5.897 RESID 43 (P): CB 29.390 29.390 31.696 -2.306 RESID 44 (T): N 112.900 112.900 112.934 -0.034 RESID 44 (T): HA 4.707 4.707 3.964 0.743 RESID 44 (T): C 172.600 172.600 176.751 -4.151 RESID 44 (T): CA 57.830 57.830 66.630 -8.800 RESID 44 (T): CB 68.490 68.490 68.398 0.092 RESID 44 (T): H 8.702 8.702 7.946 0.756 RESID 45 (E): N 120.800 120.800 120.205 0.595 RESID 45 (E): HA 3.975 3.975 4.320 -0.345 RESID 45 (E): C 176.300 176.300 178.315 -2.015 RESID 45 (E): CA 57.460 57.460 58.209 -0.749 RESID 45 (E): CB 26.420 26.420 29.549 -3.129 RESID 45 (E): H 8.789 8.789 8.495 0.294 RESID 46 (A): N 120.700 120.700 124.087 -3.387 RESID 46 (A): HA 4.089 4.089 3.987 0.102 RESID 46 (A): C 177.700 177.700 179.564 -1.864 RESID 46 (A): CA 52.410 52.410 55.481 -3.071 RESID 46 (A): CB 15.650 15.650 17.939 -2.289 RESID 46 (A): H 8.241 8.241 8.192 0.049 RESID 47 (E): N 118.900 118.900 117.855 1.045 RESID 47 (E): HA 4.002 4.002 4.169 -0.167 RESID 47 (E): C 177.500 177.500 179.183 -1.683 RESID 47 (E): CA 56.410 56.410 58.732 -2.322 RESID 47 (E): CB 27.060 27.060 29.728 -2.668 RESID 47 (E): H 7.682 7.682 7.924 -0.242 RESID 48 (L): N 120.600 120.600 119.741 0.859 RESID 48 (L): HA 4.061 4.061 4.077 -0.016 RESID 48 (L): C 175.900 175.900 178.683 -2.783 RESID 48 (L): CA 55.270 55.270 56.859 -1.589 RESID 48 (L): CB 39.740 39.740 41.448 -1.708 RESID 48 (L): H 8.169 8.169 7.406 0.763 RESID 49 (Q): N 118.200 118.200 120.190 -1.990 RESID 49 (Q): HA 3.827 3.827 3.885 -0.058 RESID 49 (Q): C 175.900 175.900 178.019 -2.119 RESID 49 (Q): CA 55.970 55.970 59.275 -3.305 RESID 49 (Q): CB 25.520 25.520 27.854 -2.334 RESID 49 (Q): H 8.179 8.179 8.583 -0.404 RESID 50 (D): N 119.900 119.900 118.912 0.988 RESID 50 (D): HA 4.383 4.383 4.496 -0.113 RESID 50 (D): C 175.900 175.900 178.088 -2.188 RESID 50 (D): CA 54.950 54.950 56.270 -1.320 RESID 50 (D): CB 37.790 37.790 40.691 -2.901 RESID 50 (D): H 8.037 8.037 7.639 0.398 RESID 51 (M): N 119.300 119.300 121.004 -1.704 RESID 51 (M): HA 4.028 4.028 4.110 -0.082 RESID 51 (M): C 176.200 176.200 178.230 -2.030 RESID 51 (M): CA 56.710 56.710 59.240 -2.530 RESID 51 (M): CB 30.570 30.570 32.768 -2.198 RESID 51 (M): H 7.855 7.855 7.281 0.574 RESID 52 (I): N 118.200 118.200 119.298 -1.098 RESID 52 (I): HA 3.489 3.489 3.505 -0.016 RESID 52 (I): C 175.100 175.100 177.837 -2.737 RESID 52 (I): CA 62.220 62.220 65.813 -3.593 RESID 52 (I): CB 39.330 39.330 37.718 1.612 RESID 52 (I): H 7.701 7.701 8.881 -1.180 RESID 53 (N): N 117.700 117.700 117.763 -0.063 RESID 53 (N): HA 4.361 4.361 4.357 0.004 RESID 53 (N): C 174.800 174.800 177.553 -2.753 RESID 53 (N): CA 53.290 53.290 56.525 -3.235 RESID 53 (N): CB 35.440 35.440 38.273 -2.833 RESID 53 (N): H 8.529 8.529 7.844 0.685 RESID 54 (E): N 116.400 116.400 120.251 -3.851 RESID 54 (E): HA 4.021 4.021 3.991 0.030 RESID 54 (E): C 175.000 175.000 177.915 -2.915 RESID 54 (E): CA 56.240 56.240 59.240 -3.000 RESID 54 (E): CB 27.830 27.830 29.864 -2.034 RESID 54 (E): H 7.573 7.573 8.009 -0.436 RESID 55 (V): N 108.400 108.400 116.967 -8.567 RESID 55 (V): HA 4.446 4.446 3.883 0.563 RESID 55 (V): C 173.100 173.100 177.851 -4.751 RESID 55 (V): CA 58.090 58.090 65.300 -7.210 RESID 55 (V): H 7.204 7.204 7.791 -0.587 RESID 56 (D): N 126.900 126.900 119.493 7.407 RESID 56 (D): HA 4.638 4.638 4.489 0.149 RESID 56 (D): CA 51.050 51.050 55.268 -4.218 RESID 56 (D): CB 37.480 37.480 40.755 -3.275 RESID 56 (D): H 7.649 7.649 8.375 -0.726 RESID 57 (A): N 131.900 131.900 120.907 10.993 RESID 57 (A): HA 4.182 4.182 4.218 -0.036 RESID 57 (A): C 176.000 176.000 177.825 -1.825 RESID 57 (A): CA 51.690 51.690 53.080 -1.390 RESID 57 (A): CB 16.900 16.900 18.075 -1.175 RESID 57 (A): H 8.458 8.458 7.657 0.801 RESID 58 (D): N 113.800 113.800 118.555 -4.755 RESID 58 (D): HA 4.611 4.611 4.430 0.181 RESID 58 (D): C 175.200 175.200 177.113 -1.913 RESID 58 (D): CA 50.040 50.040 55.188 -5.148 RESID 58 (D): CB 37.200 37.200 40.706 -3.506 RESID 58 (D): H 8.125 8.125 7.637 0.488 RESID 59 (G): N 108.400 108.400 106.961 1.439 RESID 59 (G): C 172.500 172.500 173.399 -0.899 RESID 59 (G): CA 44.660 44.660 45.313 -0.653 RESID 59 (G): H 7.550 7.550 7.727 -0.177 RESID 60 (N): N 120.600 120.600 116.976 3.624 RESID 60 (N): HA 4.487 4.487 4.742 -0.255 RESID 60 (N): C 174.800 174.800 175.346 -0.546 RESID 60 (N): CA 51.180 51.180 52.928 -1.748 RESID 60 (N): CB 37.840 37.840 38.995 -1.155 RESID 60 (N): H 8.356 8.356 7.771 0.585 RESID 61 (G): N 113.300 113.300 107.478 5.822 RESID 61 (G): C 171.100 171.100 173.812 -2.712 RESID 61 (G): CA 42.830 42.830 45.859 -3.029 RESID 61 (G): H 10.610 10.610 8.743 1.867 RESID 62 (T): N 112.900 112.900 112.022 0.878 RESID 62 (T): HA 4.756 4.756 5.154 -0.398 RESID 62 (T): C 170.500 170.500 173.345 -2.845 RESID 62 (T): CA 57.050 57.050 59.656 -2.606 RESID 62 (T): CB 69.100 69.100 72.381 -3.281 RESID 62 (T): H 8.111 8.111 7.576 0.535 RESID 63 (I): N 123.900 123.900 122.993 0.907 RESID 63 (I): HA 5.152 5.152 4.297 0.855 RESID 63 (I): C 172.900 172.900 174.326 -1.426 RESID 63 (I): CA 57.360 57.360 60.479 -3.119 RESID 63 (I): CB 36.860 36.860 42.005 -5.145 RESID 63 (I): H 8.905 8.905 8.892 0.013 RESID 64 (D): N 128.200 128.200 126.998 1.202 RESID 64 (D): HA 5.342 5.342 4.798 0.544 RESID 64 (D): C 173.700 173.700 177.143 -3.443 RESID 64 (D): CA 49.470 49.470 54.893 -5.423 RESID 64 (D): CB 39.650 39.650 41.441 -1.791 RESID 64 (D): H 8.778 8.778 8.825 -0.047 RESID 65 (F): N 118.700 118.700 121.889 -3.189 RESID 65 (F): CA 61.020 61.020 64.433 -3.413 RESID 65 (F): H 8.903 8.903 9.235 -0.332 RESID 66 (P): C 177.400 177.400 178.963 -1.563 RESID 66 (P): CA 63.960 63.960 66.501 -2.541 RESID 66 (P): CB 28.060 28.060 31.298 -3.238 RESID 67 (E): N 117.600 117.600 117.294 0.306 RESID 67 (E): C 176.100 176.100 178.859 -2.759 RESID 67 (E): CA 56.070 56.070 59.349 -3.279 RESID 67 (E): CB 26.750 26.750 29.150 -2.400 RESID 67 (E): H 7.894 7.894 8.487 -0.593 RESID 68 (F): N 123.500 123.500 122.027 1.473 RESID 68 (F): C 174.400 174.400 176.846 -2.446 RESID 68 (F): CA 58.610 58.610 61.276 -2.666 RESID 68 (F): CB 37.520 37.520 38.878 -1.358 RESID 68 (F): H 8.826 8.826 8.300 0.526 RESID 69 (L): N 119.000 119.000 119.197 -0.197 RESID 69 (L): HA 3.334 3.334 3.713 -0.380 RESID 69 (L): C 176.600 176.600 179.087 -2.487 RESID 69 (L): CA 55.350 55.350 58.453 -3.103 RESID 69 (L): CB 38.180 38.180 41.445 -3.265 RESID 69 (L): H 8.321 8.321 8.702 -0.381 RESID 70 (T): N 115.500 115.500 114.953 0.547 RESID 70 (T): HA 4.317 4.317 3.892 0.425 RESID 70 (T): C 173.400 173.400 176.357 -2.957 RESID 70 (T): CA 63.720 63.720 66.596 -2.876 RESID 70 (T): CB 65.630 65.630 68.489 -2.859 RESID 70 (T): H 7.476 7.476 7.545 -0.069 RESID 71 (M): N 121.700 121.700 121.469 0.231 RESID 71 (M): HA 3.758 3.758 3.948 -0.190 RESID 71 (M): C 175.600 175.600 177.644 -2.044 RESID 71 (M): CA 56.370 56.370 59.262 -2.892 RESID 71 (M): CB 30.590 30.590 32.517 -1.927 RESID 71 (M): H 7.774 7.774 8.052 -0.278 RESID 72 (M): N 116.900 116.900 117.178 -0.278 RESID 72 (M): HA 3.993 3.993 3.938 0.055 RESID 72 (M): C 175.900 175.900 178.420 -2.520 RESID 72 (M): CA 53.200 53.200 57.265 -4.065 RESID 72 (M): CB 28.520 28.520 30.872 -2.352 RESID 72 (M): H 8.082 8.082 8.189 -0.107 RESID 73 (A): N 122.300 122.300 122.386 -0.086 RESID 73 (A): HA 4.074 4.074 3.953 0.121 RESID 73 (A): C 177.200 177.200 179.352 -2.152 RESID 73 (A): CA 51.970 51.970 54.998 -3.028 RESID 73 (A): CB 15.740 15.740 18.383 -2.643 RESID 73 (A): H 8.149 8.149 8.135 0.014 RESID 74 (R): N 116.600 116.600 117.512 -0.912 RESID 74 (R): C 175.200 175.200 178.209 -3.009 RESID 74 (R): CA 55.560 55.560 58.545 -2.986 RESID 74 (R): CB 27.650 27.650 30.310 -2.660 RESID 74 (R): H 7.564 7.564 7.503 0.061 RESID 75 (K): N 118.800 118.800 116.826 1.974 RESID 75 (K): HA 4.195 4.195 4.156 0.039 RESID 75 (K): C 175.100 175.100 177.541 -2.441 RESID 75 (K): CA 54.730 54.730 57.295 -2.565 RESID 75 (K): H 7.668 7.668 8.118 -0.450 RESID 76 (M): N 118.300 118.300 119.147 -0.847 RESID 76 (M): HA 4.331 4.331 4.592 -0.261 RESID 76 (M): C 173.900 173.900 174.954 -1.054 RESID 76 (M): CA 54.010 54.010 52.893 1.117 RESID 76 (M): H 7.861 7.861 8.215 -0.354 RESID 77 (K): N 120.200 120.200 123.868 -3.668 RESID 77 (K): HA 4.298 4.298 4.336 -0.038 RESID 77 (K): C 173.800 173.800 176.582 -2.782 RESID 77 (K): CA 54.070 54.070 55.622 -1.552 RESID 77 (K): CB 30.370 30.370 33.720 -3.350 RESID 77 (K): H 7.797 7.797 8.415 -0.618 RESID 78 (D): N 121.400 121.400 124.669 -3.269 RESID 78 (D): HA 4.673 4.673 4.413 0.260 RESID 78 (D): C 173.900 173.900 177.520 -3.620 RESID 78 (D): CA 51.900 51.900 54.862 -2.962 RESID 78 (D): CB 38.510 38.510 41.747 -3.237 RESID 78 (D): H 8.191 8.191 8.608 -0.417 RESID 79 (T): N 114.600 114.600 111.851 2.749 RESID 79 (T): HA 4.263 4.263 3.975 0.288 RESID 79 (T): C 171.900 171.900 175.600 -3.700 RESID 79 (T): CA 59.510 59.510 65.352 -5.842 RESID 79 (T): CB 67.090 67.090 68.651 -1.562 RESID 79 (T): H 8.063 8.063 8.476 -0.413 RESID 80 (D): N 123.100 123.100 121.925 1.175 RESID 80 (D): HA 4.712 4.712 4.496 0.216 RESID 80 (D): C 173.900 173.900 178.198 -4.298 RESID 80 (D): CA 51.900 51.900 56.038 -4.138 RESID 80 (D): CB 38.670 38.670 39.565 -0.895 RESID 80 (D): H 8.423 8.423 8.489 -0.066 RESID 81 (S): N 116.900 116.900 116.570 0.330 RESID 81 (S): HA 4.498 4.498 4.096 0.402 RESID 81 (S): C 172.700 172.700 175.762 -3.062 RESID 81 (S): CA 56.360 56.360 61.458 -5.098 RESID 81 (S): CB 61.310 61.310 63.032 -1.722 RESID 81 (S): H 8.357 8.357 8.268 0.089 RESID 82 (E): N 122.800 122.800 122.171 0.629 RESID 82 (E): HA 4.128 4.128 3.865 0.263 RESID 82 (E): C 175.300 175.300 178.268 -2.968 RESID 82 (E): CA 56.270 56.270 59.679 -3.409 RESID 82 (E): CB 26.750 26.750 29.491 -2.741 RESID 82 (E): H 8.532 8.532 7.766 0.766 RESID 83 (E): N 119.400 119.400 117.313 2.087 RESID 83 (E): HA 4.034 4.034 4.149 -0.115 RESID 83 (E): C 176.000 176.000 179.485 -3.485 RESID 83 (E): CA 57.070 57.070 58.857 -1.787 RESID 83 (E): H 8.365 8.365 7.665 0.700 RESID 84 (E): N 118.700 118.700 120.272 -1.572 RESID 84 (E): HA 4.147 4.147 4.117 0.030 RESID 84 (E): C 177.000 177.000 179.240 -2.240 RESID 84 (E): CA 56.670 56.670 58.799 -2.129 RESID 84 (E): CB 26.800 26.800 29.423 -2.623 RESID 84 (E): H 8.073 8.073 7.785 0.288 RESID 85 (I): N 122.200 122.200 119.116 3.084 RESID 85 (I): HA 3.994 3.994 3.763 0.231 RESID 85 (I): C 175.300 175.300 177.310 -2.010 RESID 85 (I): CA 62.130 62.130 64.137 -2.007 RESID 85 (I): CB 34.500 34.500 37.550 -3.050 RESID 85 (I): H 8.043 8.043 8.892 -0.849 RESID 86 (R): N 121.700 121.700 120.249 1.451 RESID 86 (R): C 176.700 176.700 178.326 -1.626 RESID 86 (R): CA 57.360 57.360 60.322 -2.962 RESID 86 (R): CB 27.050 27.050 30.103 -3.053 RESID 86 (R): H 8.415 8.415 8.374 0.041 RESID 87 (E): N 118.600 118.600 118.798 -0.198 RESID 87 (E): HA 4.109 4.109 4.169 -0.060 RESID 87 (E): C 175.900 175.900 178.282 -2.382 RESID 87 (E): CA 56.430 56.430 58.921 -2.491 RESID 87 (E): CB 26.550 26.550 29.276 -2.727 RESID 87 (E): H 8.056 8.056 7.803 0.253 RESID 88 (A): N 122.000 122.000 122.304 -0.304 RESID 88 (A): HA 4.218 4.218 4.062 0.156 RESID 88 (A): C 176.600 176.600 179.466 -2.866 RESID 88 (A): CA 52.450 52.450 54.917 -2.467 RESID 88 (A): CB 15.300 15.300 17.840 -2.540 RESID 88 (A): H 7.934 7.934 7.407 0.527 RESID 89 (F): N 118.900 118.900 120.167 -1.267 RESID 89 (F): HA 3.151 3.151 4.206 -1.055 RESID 89 (F): C 173.800 173.800 177.578 -3.778 RESID 89 (F): CA 59.500 59.500 61.965 -2.465 RESID 89 (F): CB 36.370 36.370 38.958 -2.588 RESID 89 (F): H 8.537 8.537 8.081 0.456 RESID 90 (R): N 115.600 115.600 118.887 -3.287 RESID 90 (R): HA 3.864 3.864 3.859 0.005 RESID 90 (R): C 175.500 175.500 178.199 -2.699 RESID 90 (R): CA 56.110 56.110 59.104 -2.994 RESID 90 (R): CB 27.650 27.650 30.161 -2.511 RESID 90 (R): H 7.656 7.656 7.706 -0.050 RESID 91 (V): N 118.300 118.300 118.640 -0.340 RESID 91 (V): HA 3.487 3.487 3.696 -0.209 RESID 91 (V): C 174.700 174.700 177.912 -3.212 RESID 91 (V): CA 63.010 63.010 66.022 -3.012 RESID 91 (V): H 7.496 7.496 7.628 -0.132 RESID 92 (F): N 116.300 116.300 118.413 -2.113 RESID 92 (F): C 174.300 174.300 175.884 -1.584 RESID 92 (F): CA 57.410 57.410 60.370 -2.960 RESID 92 (F): CB 37.620 37.620 39.687 -2.067 RESID 92 (F): H 7.460 7.460 8.505 -1.045 RESID 93 (D): N 116.900 116.900 118.130 -1.230 RESID 93 (D): HA 4.504 4.504 4.615 -0.111 RESID 93 (D): C 174.900 174.900 175.849 -0.949 RESID 93 (D): CA 49.540 49.540 52.514 -2.974 RESID 93 (D): H 7.821 7.821 8.151 -0.330 RESID 94 (K): N 125.900 125.900 124.569 1.331 RESID 94 (K): HA 3.888 3.888 4.131 -0.243 RESID 94 (K): C 175.700 175.700 177.655 -1.955 RESID 94 (K): CA 56.410 56.410 58.457 -2.047 RESID 94 (K): CB 30.170 30.170 32.649 -2.479 RESID 94 (K): H 7.689 7.689 8.391 -0.702 RESID 95 (D): N 114.000 114.000 117.270 -3.270 RESID 95 (D): HA 4.554 4.554 4.391 0.163 RESID 95 (D): C 175.100 175.100 177.736 -2.636 RESID 95 (D): CA 50.320 50.320 55.447 -5.127 RESID 95 (D): CB 36.990 36.990 40.266 -3.276 RESID 95 (D): H 8.179 8.179 8.163 0.016 RESID 96 (G): N 109.300 109.300 109.676 -0.376 RESID 96 (G): C 172.500 172.500 175.719 -3.219 RESID 96 (G): CA 44.500 44.500 46.527 -2.027 RESID 96 (G): H 7.765 7.765 8.196 -0.431 RESID 97 (N): N 119.600 119.600 122.524 -2.924 RESID 97 (N): HA 4.644 4.644 4.485 0.159 RESID 97 (N): C 173.400 173.400 175.698 -2.298 RESID 97 (N): CA 50.070 50.070 54.283 -4.213 RESID 97 (N): CB 35.520 35.520 38.623 -3.103 RESID 97 (N): H 8.302 8.302 8.458 -0.156 RESID 98 (G): N 113.000 113.000 105.610 7.390 RESID 98 (G): C 169.800 169.800 172.366 -2.566 RESID 98 (G): CA 42.510 42.510 44.077 -1.567 RESID 98 (G): H 10.620 10.620 7.395 3.225 RESID 99 (Y): N 115.900 115.900 117.561 -1.661 RESID 99 (Y): HA 5.036 5.036 4.738 0.298 RESID 99 (Y): C 171.900 171.900 175.775 -3.875 RESID 99 (Y): CA 53.390 53.390 56.819 -3.429 RESID 99 (Y): CB 40.530 40.530 41.232 -0.702 RESID 99 (Y): H 7.597 7.597 7.835 -0.238 RESID 100 (I): N 127.400 127.400 123.748 3.652 RESID 100 (I): HA 4.779 4.779 4.470 0.309 RESID 100 (I): C 172.900 172.900 176.147 -3.247 RESID 100 (I): CA 57.660 57.660 60.748 -3.087 RESID 100 (I): CB 35.950 35.950 39.003 -3.053 RESID 100 (I): H 10.120 10.120 8.349 1.771 RESID 101 (S): N 123.800 123.800 123.107 0.693 RESID 101 (S): C 172.600 172.600 175.565 -2.965 RESID 101 (S): CA 53.180 53.180 57.064 -3.884 RESID 101 (S): CB 63.970 63.970 64.741 -0.771 RESID 101 (S): H 8.944 8.944 8.496 0.448 RESID 102 (A): N 122.900 122.900 123.379 -0.479 RESID 102 (A): HA 3.914 3.914 4.055 -0.141 RESID 102 (A): C 176.700 176.700 178.833 -2.133 RESID 102 (A): CA 53.300 53.300 55.405 -2.105 RESID 102 (A): CB 15.450 15.450 18.231 -2.781 RESID 102 (A): H 9.178 9.178 8.781 0.397 RESID 103 (A): N 118.400 118.400 120.605 -2.205 RESID 103 (A): C 178.700 178.700 179.706 -1.006 RESID 103 (A): CA 52.550 52.550 55.155 -2.605 RESID 103 (A): CB 15.880 15.880 18.215 -2.335 RESID 103 (A): H 8.205 8.205 8.424 -0.219 RESID 104 (E): N 119.700 119.700 118.243 1.457 RESID 104 (E): C 176.600 176.600 178.947 -2.347 RESID 104 (E): CA 56.640 56.640 58.744 -2.104 RESID 104 (E): CB 26.640 26.640 29.590 -2.950 RESID 104 (E): H 7.835 7.835 7.772 0.062 RESID 105 (L): N 121.000 121.000 121.465 -0.465 RESID 105 (L): HA 4.099 4.099 4.110 -0.011 RESID 105 (L): C 175.800 175.800 178.105 -2.305 RESID 105 (L): CA 55.660 55.660 57.765 -2.105 RESID 105 (L): CB 34.560 34.560 42.010 -7.450 RESID 105 (L): H 8.571 8.571 7.883 0.688 RESID 106 (R): N 117.500 117.500 118.608 -1.108 RESID 106 (R): C 176.000 176.000 177.801 -1.801 RESID 106 (R): CA 57.230 57.230 60.307 -3.078 RESID 106 (R): H 8.522 8.522 8.261 0.261 RESID 107 (H): N 119.000 119.000 117.058 1.942 RESID 107 (H): HA 4.286 4.286 4.375 -0.089 RESID 107 (H): C 174.900 174.900 177.363 -2.463 RESID 107 (H): CA 57.090 57.090 60.030 -2.940 RESID 107 (H): H 7.889 7.889 7.932 -0.043 RESID 108 (V): N 118.900 118.900 120.098 -1.198 RESID 108 (V): HA 3.485 3.485 3.647 -0.162 RESID 108 (V): C 175.400 175.400 178.151 -2.751 RESID 108 (V): CA 63.520 63.520 66.177 -2.656 RESID 108 (V): CB 29.200 29.200 31.493 -2.293 RESID 108 (V): H 7.958 7.958 7.375 0.583 RESID 109 (M): N 116.400 116.400 117.956 -1.556 RESID 109 (M): HA 4.331 4.331 4.171 0.160 RESID 109 (M): C 176.000 176.000 178.857 -2.857 RESID 109 (M): CA 54.910 54.910 58.052 -3.142 RESID 109 (M): CB 28.750 28.750 31.287 -2.537 RESID 109 (M): H 8.247 8.247 8.479 -0.232 RESID 110 (T): N 114.900 114.900 115.620 -0.720 RESID 110 (T): HA 4.152 4.152 4.177 -0.025 RESID 110 (T): C 175.000 175.000 175.854 -0.854 RESID 110 (T): CA 63.270 63.270 66.001 -2.731 RESID 110 (T): CB 66.230 66.230 68.611 -2.381 RESID 110 (T): H 8.125 8.125 8.007 0.118 RESID 111 (N): N 122.200 122.200 118.423 3.777 RESID 111 (N): HA 4.437 4.437 4.400 0.037 RESID 111 (N): C 173.700 173.700 177.537 -3.837 RESID 111 (N): CA 53.070 53.070 55.484 -2.414 RESID 111 (N): CB 35.820 35.820 38.450 -2.630 RESID 111 (N): H 7.867 7.867 7.449 0.418 RESID 112 (L): N 119.100 119.100 118.941 0.159 RESID 112 (L): HA 4.333 4.333 4.086 0.247 RESID 112 (L): C 174.700 174.700 176.910 -2.210 RESID 112 (L): CA 52.760 52.760 56.536 -3.776 RESID 112 (L): CB 39.450 39.450 42.650 -3.200 RESID 112 (L): H 7.850 7.850 7.347 0.503 RESID 113 (G): N 106.800 106.800 104.094 2.706 RESID 113 (G): C 171.700 171.700 172.224 -0.524 RESID 113 (G): CA 42.790 42.790 45.087 -2.297 RESID 113 (G): H 7.830 7.830 7.453 0.377 RESID 114 (E): N 120.600 120.600 119.737 0.863 RESID 114 (E): HA 4.400 4.400 4.666 -0.266 RESID 114 (E): C 172.800 172.800 177.132 -4.332 RESID 114 (E): CA 52.670 52.670 56.036 -3.366 RESID 114 (E): CB 27.960 27.960 30.259 -2.299 RESID 114 (E): H 7.914 7.914 8.668 -0.754 RESID 115 (K): N 124.000 124.000 119.602 4.398 RESID 115 (K): HA 4.357 4.357 4.149 0.208 RESID 115 (K): C 173.000 173.000 176.281 -3.281 RESID 115 (K): CA 53.020 53.020 58.501 -5.481 RESID 115 (K): CB 29.410 29.410 32.906 -3.496 RESID 115 (K): H 8.505 8.505 8.470 0.035 RESID 116 (L): N 125.000 125.000 116.935 8.065 RESID 116 (L): HA 4.759 4.759 4.579 0.180 RESID 116 (L): C 175.300 175.300 176.669 -1.369 RESID 116 (L): CA 51.420 51.420 52.788 -1.368 RESID 116 (L): CB 42.110 42.110 43.969 -1.859 RESID 116 (L): H 8.076 8.076 7.673 0.403 RESID 117 (T): N 114.500 114.500 111.130 3.370 RESID 117 (T): HA 4.453 4.453 4.251 0.202 RESID 117 (T): C 172.800 172.800 174.341 -1.541 RESID 117 (T): CA 57.970 57.970 61.860 -3.890 RESID 117 (T): CB 68.610 68.610 69.918 -1.308 RESID 117 (T): H 9.116 9.116 8.300 0.816 RESID 118 (D): N 121.000 121.000 119.051 1.949 RESID 118 (D): HA 4.196 4.196 4.645 -0.449 RESID 118 (D): C 175.900 175.900 177.721 -1.821 RESID 118 (D): CA 55.360 55.360 56.167 -0.807 RESID 118 (D): CB 37.110 37.110 41.016 -3.906 RESID 118 (D): H 8.847 8.847 8.623 0.224 RESID 119 (E): N 119.100 119.100 119.362 -0.262 RESID 119 (E): HA 4.070 4.070 4.435 -0.365 RESID 119 (E): C 176.500 176.500 177.529 -1.029 RESID 119 (E): CA 57.280 57.280 58.611 -1.331 RESID 119 (E): CB 26.430 26.430 29.559 -3.129 RESID 119 (E): H 8.626 8.626 8.456 0.170 RESID 120 (E): N 120.500 120.500 118.461 2.039 RESID 120 (E): HA 3.990 3.990 4.045 -0.055 RESID 120 (E): C 177.400 177.400 178.687 -1.287 RESID 120 (E): CA 56.590 56.590 59.387 -2.797 RESID 120 (E): CB 27.790 27.790 28.134 -0.344 RESID 120 (E): H 7.724 7.724 8.835 -1.111 RESID 121 (V): N 121.100 121.100 115.454 5.646 RESID 121 (V): HA 3.587 3.587 3.771 -0.184 RESID 121 (V): C 174.600 174.600 177.620 -3.020 RESID 121 (V): CA 64.310 64.310 65.823 -1.513 RESID 121 (V): CB 28.380 28.380 31.424 -3.044 RESID 121 (V): H 8.062 8.062 7.759 0.303 RESID 122 (D): N 119.600 119.600 121.470 -1.870 RESID 122 (D): HA 4.309 4.309 4.268 0.041 RESID 122 (D): C 176.500 176.500 179.039 -2.539 RESID 122 (D): CA 55.000 55.000 57.404 -2.404 RESID 122 (D): CB 37.900 37.900 40.047 -2.147 RESID 122 (D): H 8.007 8.007 7.890 0.117 RESID 123 (E): N 119.300 119.300 119.091 0.209 RESID 123 (E): HA 3.998 3.998 4.108 -0.110 RESID 123 (E): C 175.400 175.400 178.887 -3.487 RESID 123 (E): CA 56.660 56.660 58.386 -1.726 RESID 123 (E): CB 26.790 26.790 29.467 -2.677 RESID 123 (E): H 7.967 7.967 8.060 -0.093 RESID 124 (M): N 119.600 119.600 121.247 -1.647 RESID 124 (M): HA 4.033 4.033 4.364 -0.331 RESID 124 (M): C 176.500 176.500 178.700 -2.200 RESID 124 (M): CA 56.970 56.970 58.455 -1.485 RESID 124 (M): CB 30.470 30.470 32.364 -1.894 RESID 124 (M): H 7.789 7.789 8.162 -0.373 RESID 125 (I): N 118.500 118.500 116.731 1.769 RESID 125 (I): HA 3.499 3.499 3.798 -0.299 RESID 125 (I): C 174.600 174.600 177.376 -2.776 RESID 125 (I): CA 61.190 61.190 63.464 -2.274 RESID 125 (I): CB 33.510 33.510 37.641 -4.131 RESID 125 (I): H 7.940 7.940 8.361 -0.421 RESID 126 (R): N 118.300 118.300 119.627 -1.327 RESID 126 (R): HA 4.008 4.008 4.098 -0.090 RESID 126 (R): C 176.800 176.800 178.153 -1.353 RESID 126 (R): CA 57.100 57.100 59.006 -1.906 RESID 126 (R): CB 27.570 27.570 30.665 -3.095 RESID 126 (R): H 8.168 8.168 7.491 0.677 RESID 127 (E): N 116.300 116.300 118.955 -2.655 RESID 127 (E): HA 3.983 3.983 4.183 -0.200 RESID 127 (E): C 174.700 174.700 177.897 -3.197 RESID 127 (E): CA 55.880 55.880 58.687 -2.807 RESID 127 (E): CB 26.940 26.940 29.755 -2.815 RESID 127 (E): H 7.918 7.918 8.395 -0.477 RESID 128 (A): N 119.100 119.100 120.858 -1.758 RESID 128 (A): HA 4.418 4.418 4.008 0.410 RESID 128 (A): CA 49.510 49.510 54.130 -4.620 RESID 128 (A): CB 18.740 18.740 18.971 -0.231 RESID 128 (A): H 7.354 7.354 7.581 -0.227 RESID 129 (D): N 117.400 117.400 118.268 -0.868 RESID 129 (D): HA 4.502 4.502 4.643 -0.141 RESID 129 (D): C 173.400 173.400 176.528 -3.128 RESID 129 (D): CA 51.410 51.410 53.275 -1.865 RESID 129 (D): CB 37.700 37.700 42.106 -4.406 RESID 129 (D): H 7.871 7.871 7.683 0.188 RESID 130 (I): N 128.000 128.000 119.749 8.251 RESID 130 (I): HA 3.917 3.917 4.122 -0.205 RESID 130 (I): C 175.300 175.300 176.241 -0.941 RESID 130 (I): CA 60.710 60.710 61.028 -0.318 RESID 130 (I): CB 35.810 35.810 37.378 -1.568 RESID 130 (I): H 8.384 8.384 8.408 -0.024 RESID 131 (D): N 116.800 116.800 122.342 -5.542 RESID 131 (D): HA 4.550 4.550 4.467 0.083 RESID 131 (D): C 175.600 175.600 177.759 -2.159 RESID 131 (D): CA 51.220 51.220 56.368 -5.148 RESID 131 (D): CB 37.230 37.230 40.820 -3.590 RESID 131 (D): H 8.281 8.281 8.800 -0.519 RESID 132 (G): N 108.500 108.500 108.420 0.080 RESID 132 (G): C 172.600 172.600 174.864 -2.264 RESID 132 (G): CA 44.850 44.850 45.739 -0.889 RESID 132 (G): H 7.575 7.575 8.185 -0.610 RESID 133 (D): N 120.800 120.800 118.819 1.981 RESID 133 (D): HA 4.464 4.464 4.558 -0.094 RESID 133 (D): C 174.900 174.900 176.984 -2.084 RESID 133 (D): CA 50.990 50.990 53.731 -2.741 RESID 133 (D): CB 37.590 37.590 40.297 -2.707 RESID 133 (D): H 8.326 8.326 8.090 0.236 RESID 134 (G): N 112.900 112.900 109.046 3.854 RESID 134 (G): C 170.200 170.200 173.310 -3.110 RESID 134 (G): CA 43.050 43.050 45.983 -2.933 RESID 134 (G): H 10.310 10.310 8.418 1.892 RESID 135 (Q): N 115.400 115.400 122.172 -6.772 RESID 135 (Q): HA 4.860 4.860 4.602 0.258 RESID 135 (Q): C 172.100 172.100 173.697 -1.597 RESID 135 (Q): CA 50.530 50.530 53.957 -3.427 RESID 135 (Q): CB 30.020 30.020 32.198 -2.178 RESID 135 (Q): H 7.937 7.937 8.171 -0.234 RESID 136 (V): N 125.500 125.500 122.793 2.707 RESID 136 (V): HA 5.190 5.190 4.566 0.624 RESID 136 (V): C 173.200 173.200 174.881 -1.681 RESID 136 (V): CA 59.100 59.100 60.806 -1.706 RESID 136 (V): CB 30.920 30.920 34.068 -3.148 RESID 136 (V): H 9.112 9.112 8.486 0.626 RESID 137 (N): N 129.000 129.000 122.951 6.049 RESID 137 (N): HA 5.232 5.232 5.246 -0.014 RESID 137 (N): C 172.200 172.200 174.974 -2.774 RESID 137 (N): CA 48.460 48.460 51.928 -3.468 RESID 137 (N): CB 35.690 35.690 41.868 -6.178 RESID 137 (N): H 9.509 9.509 7.862 1.647 RESID 138 (Y): N 118.400 118.400 122.958 -4.558 RESID 138 (Y): HA 3.424 3.424 4.441 -1.017 RESID 138 (Y): C 173.500 173.500 177.107 -3.607 RESID 138 (Y): CA 60.030 60.030 63.017 -2.987 RESID 138 (Y): H 8.420 8.420 9.238 -0.818 RESID 139 (E): N 118.400 118.400 116.300 2.100 RESID 139 (E): HA 3.641 3.641 3.936 -0.295 RESID 139 (E): C 177.900 177.900 179.045 -1.145 RESID 139 (E): CA 57.740 57.740 60.016 -2.276 RESID 139 (E): CB 26.390 26.390 28.546 -2.156 RESID 139 (E): H 8.066 8.066 9.207 -1.141 RESID 140 (E): N 119.900 119.900 119.637 0.263 RESID 140 (E): C 176.700 176.700 178.312 -1.612 RESID 140 (E): CA 55.900 55.900 58.107 -2.207 RESID 140 (E): CB 27.200 27.200 29.734 -2.534 RESID 140 (E): H 8.728 8.728 7.505 1.223 RESID 141 (F): N 124.600 124.600 120.741 3.859 RESID 141 (F): HA 3.984 3.984 4.155 -0.171 RESID 141 (F): C 174.200 174.200 177.500 -3.300 RESID 141 (F): CA 58.960 58.960 62.115 -3.155 RESID 141 (F): CB 37.270 37.270 38.535 -1.265 RESID 141 (F): H 8.920 8.920 7.815 1.105 RESID 142 (V): N 119.300 119.300 117.515 1.785 RESID 142 (V): HA 3.121 3.121 3.514 -0.393 RESID 142 (V): C 176.900 176.900 177.415 -0.515 RESID 142 (V): CA 64.430 64.430 66.435 -2.005 RESID 142 (V): H 8.536 8.536 7.538 0.998 RESID 143 (Q): N 118.200 118.200 117.287 0.913 RESID 143 (Q): HA 3.851 3.851 4.066 -0.215 RESID 143 (Q): C 175.300 175.300 177.950 -2.650 RESID 143 (Q): CA 56.260 56.260 57.779 -1.519 RESID 143 (Q): H 7.404 7.404 7.422 -0.018 RESID 144 (M): N 119.400 119.400 118.701 0.699 RESID 144 (M): HA 4.107 4.107 4.242 -0.135 RESID 144 (M): C 175.400 175.400 176.726 -1.326 RESID 144 (M): CA 55.500 55.500 58.301 -2.801 RESID 144 (M): CB 30.460 30.460 33.617 -3.157 RESID 144 (M): H 7.878 7.878 7.890 -0.012 RESID 145 (M): N 115.000 115.000 118.437 -3.437 RESID 145 (M): HA 4.281 4.281 4.478 -0.197 RESID 145 (M): C 174.900 174.900 174.777 0.123 RESID 145 (M): CA 52.740 52.740 56.197 -3.457 RESID 145 (M): H 7.852 7.852 7.923 -0.071 RESID 146 (T): N 111.100 111.100 120.319 -9.219 RESID 146 (T): HA 4.306 4.306 4.449 -0.143 RESID 146 (T): C 171.600 171.600 173.277 -1.677 RESID 146 (T): CA 59.830 59.830 62.572 -2.742 RESID 146 (T): CB 67.510 67.510 69.646 -2.136 RESID 146 (T): H 7.571 7.571 8.413 -0.842 RESID 147 (A): N 126.300 126.300 129.399 -3.099 RESID 147 (A): HA 4.300 4.300 4.038 0.262 RESID 147 (A): C 174.000 174.000 176.909 -2.909 RESID 147 (A): CA 50.190 50.190 54.314 -4.124 RESID 147 (A): CB 16.480 16.480 19.413 -2.933 RESID 147 (A): H 7.723 7.723 8.085 -0.362 N HA C CA CB H RESID 3 (Q): ----- -0.163 -1.532 -1.735 -4.242 -0.116 RESID 4 (L): 0.549 0.042 -1.360 -2.932 -1.806 -0.344 RESID 5 (T): -4.946 0.166 -1.625 -2.564 -2.846 0.751 RESID 6 (E): -0.799 -0.140 -1.611 -1.304 -3.229 0.136 RESID 7 (E): 0.971 0.026 -2.382 -1.869 -2.921 0.013 RESID 8 (Q): 1.664 -0.206 -3.119 -2.584 -2.051 0.085 RESID 9 (I): 0.692 -0.294 -2.696 -0.702 -2.732 0.987 RESID 10 (A): -1.500 ----- -0.783 -2.313 -2.538 0.030 RESID 11 (E): 0.236 0.285 -1.179 -2.549 -2.650 -0.038 RESID 12 (F): 2.114 0.694 -1.748 -4.754 -3.541 0.895 RESID 13 (K): 3.282 -0.063 -2.422 -2.418 -3.048 1.572 RESID 14 (E): 2.114 -0.024 -2.312 -2.194 -2.875 -0.795 RESID 15 (A): 0.503 0.315 -3.037 -1.981 -2.590 -0.221 RESID 16 (F): 0.212 -1.285 -2.486 -2.175 -2.322 0.330 RESID 17 (S): -1.083 -0.227 -3.686 -1.822 -2.591 -0.123 RESID 18 (L): -3.172 0.047 -2.621 -3.291 -2.593 0.216 RESID 19 (F): 0.011 ----- -4.089 -4.720 -0.241 -0.236 RESID 20 (D): -0.944 -0.144 -3.588 -4.754 -4.748 -0.027 RESID 21 (K): 5.121 0.073 -2.110 -3.198 -2.188 -0.143 RESID 22 (D): -3.096 0.197 -2.091 -5.605 -4.071 0.252 RESID 23 (G): -0.020 ----- -1.238 -0.092 ----- -0.104 RESID 24 (D): 0.300 0.108 -1.484 -5.120 -5.971 -0.312 RESID 25 (G): 5.654 ----- -2.683 -1.700 ----- 2.637 RESID 26 (T): -9.281 0.676 -2.625 -5.137 -2.733 -0.741 RESID 27 (I): 0.832 0.334 -1.412 -2.265 -2.950 1.456 RESID 28 (T): 0.608 -0.215 -2.195 -2.659 -2.953 0.806 RESID 29 (T): -1.409 0.192 -1.948 -2.482 -3.420 0.183 RESID 30 (K): -0.820 0.168 -1.318 -3.185 -2.129 -0.655 RESID 31 (E): 2.074 0.019 -3.163 -2.474 -2.571 0.136 RESID 32 (L): -1.186 -0.231 -2.726 -2.122 -1.879 0.825 RESID 33 (G): 1.290 ----- -3.677 -1.837 ----- -0.183 RESID 34 (T): -1.458 -0.090 -1.912 -2.195 -2.423 0.294 RESID 35 (V): -0.284 -0.251 -0.612 -2.231 -2.869 -0.627 RESID 36 (M): 0.221 0.045 -1.822 -1.248 ----- 0.931 RESID 37 (R): -0.226 0.801 -0.960 -3.233 ----- 0.031 RESID 38 (S): 2.243 0.178 -4.112 -2.490 -2.798 -0.078 RESID 39 (L): 2.023 0.063 -3.163 -2.349 ----- -0.440 RESID 40 (G): -2.059 ----- -2.553 -3.438 ----- -0.070 RESID 41 (Q): -4.229 0.012 -1.909 -3.482 -3.875 -0.775 RESID 42 (N): -5.843 -0.201 ----- -1.162 ----- 0.194 RESID 43 (P): ----- 0.635 -3.421 -5.897 -2.306 ----- RESID 44 (T): -0.034 0.743 -4.151 -8.800 0.092 0.756 RESID 45 (E): 0.595 -0.345 -2.015 -0.749 -3.129 0.294 RESID 46 (A): -3.387 0.102 -1.864 -3.071 -2.289 0.049 RESID 47 (E): 1.045 -0.167 -1.683 -2.322 -2.668 -0.242 RESID 48 (L): 0.859 -0.016 -2.783 -1.589 -1.708 0.763 RESID 49 (Q): -1.990 -0.058 -2.119 -3.305 -2.334 -0.404 RESID 50 (D): 0.988 -0.113 -2.188 -1.320 -2.901 0.398 RESID 51 (M): -1.704 -0.082 -2.030 -2.530 -2.198 0.574 RESID 52 (I): -1.098 -0.016 -2.737 -3.593 1.612 -1.180 RESID 53 (N): -0.063 0.004 -2.753 -3.235 -2.833 0.685 RESID 54 (E): -3.851 0.030 -2.915 -3.000 -2.034 -0.436 RESID 55 (V): -8.567 0.563 -4.751 -7.210 ----- -0.587 RESID 56 (D): 7.407 0.149 ----- -4.218 -3.275 -0.726 RESID 57 (A): 10.993 -0.036 -1.825 -1.390 -1.175 0.801 RESID 58 (D): -4.755 0.181 -1.913 -5.148 -3.506 0.488 RESID 59 (G): 1.439 ----- -0.899 -0.653 ----- -0.177 RESID 60 (N): 3.624 -0.255 -0.546 -1.748 -1.155 0.585 RESID 61 (G): 5.822 ----- -2.712 -3.029 ----- 1.867 RESID 62 (T): 0.878 -0.398 -2.845 -2.606 -3.281 0.535 RESID 63 (I): 0.907 0.855 -1.426 -3.119 -5.145 0.013 RESID 64 (D): 1.202 0.544 -3.443 -5.423 -1.791 -0.047 RESID 65 (F): -3.189 ----- ----- -3.413 ----- -0.332 RESID 66 (P): ----- ----- -1.563 -2.541 -3.238 ----- RESID 67 (E): 0.306 ----- -2.759 -3.279 -2.400 -0.593 RESID 68 (F): 1.473 ----- -2.446 -2.666 -1.358 0.526 RESID 69 (L): -0.197 -0.380 -2.487 -3.103 -3.265 -0.381 RESID 70 (T): 0.547 0.425 -2.957 -2.876 -2.859 -0.069 RESID 71 (M): 0.231 -0.190 -2.044 -2.892 -1.927 -0.278 RESID 72 (M): -0.278 0.055 -2.520 -4.065 -2.352 -0.107 RESID 73 (A): -0.086 0.121 -2.152 -3.028 -2.643 0.014 RESID 74 (R): -0.912 ----- -3.009 -2.986 -2.660 0.061 RESID 75 (K): 1.974 0.039 -2.441 -2.565 ----- -0.450 RESID 76 (M): -0.847 -0.261 -1.054 1.117 ----- -0.354 RESID 77 (K): -3.668 -0.038 -2.782 -1.552 -3.350 -0.618 RESID 78 (D): -3.269 0.260 -3.620 -2.962 -3.237 -0.417 RESID 79 (T): 2.749 0.288 -3.700 -5.842 -1.562 -0.413 RESID 80 (D): 1.175 0.216 -4.298 -4.138 -0.895 -0.066 RESID 81 (S): 0.330 0.402 -3.062 -5.098 -1.722 0.089 RESID 82 (E): 0.629 0.263 -2.968 -3.409 -2.741 0.766 RESID 83 (E): 2.087 -0.115 -3.485 -1.787 ----- 0.700 RESID 84 (E): -1.572 0.030 -2.240 -2.129 -2.623 0.288 RESID 85 (I): 3.084 0.231 -2.010 -2.007 -3.050 -0.849 RESID 86 (R): 1.451 ----- -1.626 -2.962 -3.053 0.041 RESID 87 (E): -0.198 -0.060 -2.382 -2.491 -2.727 0.253 RESID 88 (A): -0.304 0.156 -2.866 -2.467 -2.540 0.527 RESID 89 (F): -1.267 -1.055 -3.778 -2.465 -2.588 0.456 RESID 90 (R): -3.287 0.005 -2.699 -2.994 -2.511 -0.050 RESID 91 (V): -0.340 -0.209 -3.212 -3.012 ----- -0.132 RESID 92 (F): -2.113 ----- -1.584 -2.960 -2.067 -1.045 RESID 93 (D): -1.230 -0.111 -0.949 -2.974 ----- -0.330 RESID 94 (K): 1.331 -0.243 -1.955 -2.047 -2.479 -0.702 RESID 95 (D): -3.270 0.163 -2.636 -5.127 -3.276 0.016 RESID 96 (G): -0.376 ----- -3.219 -2.027 ----- -0.431 RESID 97 (N): -2.924 0.159 -2.298 -4.213 -3.103 -0.156 RESID 98 (G): 7.390 ----- -2.566 -1.567 ----- 3.225 RESID 99 (Y): -1.661 0.298 -3.875 -3.429 -0.702 -0.238 RESID 100 (I): 3.652 0.309 -3.247 -3.087 -3.053 1.771 RESID 101 (S): 0.693 ----- -2.965 -3.884 -0.771 0.448 RESID 102 (A): -0.479 -0.141 -2.133 -2.105 -2.781 0.397 RESID 103 (A): -2.205 ----- -1.006 -2.605 -2.335 -0.219 RESID 104 (E): 1.457 ----- -2.347 -2.104 -2.950 0.062 RESID 105 (L): -0.465 -0.011 -2.305 -2.105 -7.450 0.688 RESID 106 (R): -1.108 ----- -1.801 -3.078 ----- 0.261 RESID 107 (H): 1.942 -0.089 -2.463 -2.940 ----- -0.043 RESID 108 (V): -1.198 -0.162 -2.751 -2.656 -2.293 0.583 RESID 109 (M): -1.556 0.160 -2.857 -3.142 -2.537 -0.232 RESID 110 (T): -0.720 -0.025 -0.854 -2.731 -2.381 0.118 RESID 111 (N): 3.777 0.037 -3.837 -2.414 -2.630 0.418 RESID 112 (L): 0.159 0.247 -2.210 -3.776 -3.200 0.503 RESID 113 (G): 2.706 ----- -0.524 -2.297 ----- 0.377 RESID 114 (E): 0.863 -0.266 -4.332 -3.366 -2.299 -0.754 RESID 115 (K): 4.398 0.208 -3.281 -5.481 -3.496 0.035 RESID 116 (L): 8.065 0.180 -1.369 -1.368 -1.859 0.403 RESID 117 (T): 3.370 0.202 -1.541 -3.890 -1.308 0.816 RESID 118 (D): 1.949 -0.449 -1.821 -0.807 -3.906 0.224 RESID 119 (E): -0.262 -0.365 -1.029 -1.331 -3.129 0.170 RESID 120 (E): 2.039 -0.055 -1.287 -2.797 -0.344 -1.111 RESID 121 (V): 5.646 -0.184 -3.020 -1.513 -3.044 0.303 RESID 122 (D): -1.870 0.041 -2.539 -2.404 -2.147 0.117 RESID 123 (E): 0.209 -0.110 -3.487 -1.726 -2.677 -0.093 RESID 124 (M): -1.647 -0.331 -2.200 -1.485 -1.894 -0.373 RESID 125 (I): 1.769 -0.299 -2.776 -2.274 -4.131 -0.421 RESID 126 (R): -1.327 -0.090 -1.353 -1.906 -3.095 0.677 RESID 127 (E): -2.655 -0.200 -3.197 -2.807 -2.815 -0.477 RESID 128 (A): -1.758 0.410 ----- -4.620 -0.231 -0.227 RESID 129 (D): -0.868 -0.141 -3.128 -1.865 -4.406 0.188 RESID 130 (I): 8.251 -0.205 -0.941 -0.318 -1.568 -0.024 RESID 131 (D): -5.542 0.083 -2.159 -5.148 -3.590 -0.519 RESID 132 (G): 0.080 ----- -2.264 -0.889 ----- -0.610 RESID 133 (D): 1.981 -0.094 -2.084 -2.741 -2.707 0.236 RESID 134 (G): 3.854 ----- -3.110 -2.933 ----- 1.892 RESID 135 (Q): -6.772 0.258 -1.597 -3.427 -2.178 -0.234 RESID 136 (V): 2.707 0.624 -1.681 -1.706 -3.148 0.626 RESID 137 (N): 6.049 -0.014 -2.774 -3.468 -6.178 1.647 RESID 138 (Y): -4.558 -1.017 -3.607 -2.987 ----- -0.818 RESID 139 (E): 2.100 -0.295 -1.145 -2.276 -2.156 -1.141 RESID 140 (E): 0.263 ----- -1.612 -2.207 -2.534 1.223 RESID 141 (F): 3.859 -0.171 -3.300 -3.155 -1.265 1.105 RESID 142 (V): 1.785 -0.393 -0.515 -2.005 ----- 0.998 RESID 143 (Q): 0.913 -0.215 -2.650 -1.519 ----- -0.018 RESID 144 (M): 0.699 -0.135 -1.326 -2.801 -3.157 -0.012 RESID 145 (M): -3.437 -0.197 0.123 -3.457 ----- -0.071 RESID 146 (T): -9.219 -0.143 -1.677 -2.742 -2.136 -0.842 RESID 147 (A): -3.099 0.262 -2.909 -4.124 -2.933 -0.362 DATA CS_STAT_INFO N RMS: 3.142 ppm Count: 143 Average Difference: -0.104 +/- 3.151 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 142 Average Difference: -0.025 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 2.521 ppm Count: 142 Average Difference: 2.349 +/- 0.919 ppm DATA CS_STAT_INFO CA RMS: 3.115 ppm Count: 146 Average Difference: 2.815 +/- 1.339 ppm DATA CS_STAT_INFO CB RMS: 2.868 ppm Count: 118 Average Difference: 2.629 +/- 1.151 ppm DATA CS_STAT_INFO HN RMS: 0.694 ppm Count: 144 Average Difference: -0.120 +/- 0.686 ppm