For BMRB entry 25266: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 22 (S): HA 4.320 4.320 4.806 -0.486 RESID 22 (S): C 178.300 178.300 172.804 5.496 RESID 22 (S): CA 58.200 58.200 58.705 -0.505 RESID 22 (S): CB 63.600 63.600 65.736 -2.136 RESID 23 (I): N 122.504 122.504 122.688 -0.184 RESID 23 (I): HA 4.170 4.170 4.486 -0.316 RESID 23 (I): C 178.300 178.300 176.151 2.149 RESID 23 (I): CA 61.600 61.600 61.380 0.220 RESID 23 (I): CB 38.600 38.600 39.090 -0.490 RESID 23 (I): H 8.230 8.230 8.759 -0.529 RESID 24 (G): N 112.967 112.967 109.071 3.896 RESID 24 (G): C 180.700 180.700 174.926 5.774 RESID 24 (G): CA 45.300 45.300 45.623 -0.323 RESID 24 (G): H 8.480 8.480 8.378 0.102 RESID 25 (L): N 121.844 121.844 121.425 0.419 RESID 25 (L): HA 4.270 4.270 4.798 -0.528 RESID 25 (L): C 176.900 176.900 177.134 -0.234 RESID 25 (L): CA 56.000 56.000 54.421 1.579 RESID 25 (L): CB 42.400 42.400 42.786 -0.386 RESID 25 (L): H 8.053 8.053 7.862 0.191 RESID 26 (V): N 120.966 120.966 114.579 6.387 RESID 26 (V): HA 3.940 3.940 4.611 -0.671 RESID 26 (V): C 178.300 178.300 175.201 3.099 RESID 26 (V): CA 63.300 63.300 60.327 2.974 RESID 26 (V): CB 32.400 32.400 34.098 -1.698 RESID 26 (V): H 8.164 8.164 8.018 0.146 RESID 27 (E): N 123.816 123.816 123.569 0.247 RESID 27 (E): HA 4.190 4.190 4.271 -0.081 RESID 27 (E): C 177.500 177.500 176.390 1.110 RESID 27 (E): CA 57.500 57.500 57.408 0.092 RESID 27 (E): CB 30.000 30.000 30.028 -0.028 RESID 27 (E): H 8.468 8.468 8.601 -0.133 RESID 28 (R): N 121.551 121.551 117.543 4.008 RESID 28 (R): HA 4.300 4.300 3.958 0.342 RESID 28 (R): C 177.300 177.300 175.641 1.659 RESID 28 (R): CA 57.100 57.100 56.843 0.257 RESID 28 (R): CB 30.500 30.500 28.358 2.142 RESID 28 (R): H 8.362 8.362 8.912 -0.550 RESID 29 (T): N 115.659 115.659 112.128 3.531 RESID 29 (T): HA 4.230 4.230 4.068 0.162 RESID 29 (T): C 180.200 180.200 174.696 5.504 RESID 29 (T): CA 63.000 63.000 62.717 0.284 RESID 29 (T): CB 69.600 69.600 69.066 0.534 RESID 29 (T): H 8.116 8.116 7.637 0.479 RESID 30 (N): N 120.773 120.773 118.210 2.563 RESID 30 (N): HA 4.610 4.610 4.540 0.070 RESID 30 (N): C 178.800 178.800 175.830 2.970 RESID 30 (N): CA 54.000 54.000 53.503 0.497 RESID 30 (N): CB 38.500 38.500 38.136 0.364 RESID 30 (N): H 8.645 8.645 8.746 -0.101 RESID 31 (A): N 125.415 125.415 122.520 2.895 RESID 31 (A): HA 4.180 4.180 4.001 0.179 RESID 31 (A): C 174.900 174.900 178.294 -3.394 RESID 31 (A): CA 55.100 55.100 54.486 0.614 RESID 31 (A): CB 18.500 18.500 18.326 0.174 RESID 31 (A): H 8.423 8.423 7.912 0.511 RESID 32 (A): N 122.070 122.070 120.150 1.920 RESID 32 (A): HA 4.220 4.220 4.062 0.158 RESID 32 (A): C 173.500 173.500 177.865 -4.365 RESID 32 (A): CA 55.000 55.000 53.378 1.622 RESID 32 (A): CB 17.900 17.900 18.913 -1.013 RESID 32 (A): H 8.201 8.201 8.176 0.025 RESID 33 (L): N 119.724 119.724 116.287 3.437 RESID 33 (L): HA 4.190 4.190 3.897 0.293 RESID 33 (L): C 175.400 175.400 177.059 -1.659 RESID 33 (L): CA 57.500 57.500 55.805 1.695 RESID 33 (L): CB 41.900 41.900 41.370 0.530 RESID 33 (L): H 8.320 8.320 8.210 0.110 RESID 34 (E): N 121.272 121.272 118.663 2.609 RESID 34 (E): HA 3.980 3.980 4.029 -0.049 RESID 34 (E): C 175.400 175.400 177.264 -1.864 RESID 34 (E): CA 60.000 60.000 58.870 1.130 RESID 34 (E): CB 29.400 29.400 29.357 0.043 RESID 34 (E): H 8.505 8.505 8.619 -0.114 RESID 35 (S): N 114.596 114.596 114.720 -0.124 RESID 35 (S): HA 4.200 4.200 4.155 0.045 RESID 35 (S): CA 61.800 61.800 62.493 -0.693 RESID 35 (S): CB 62.600 62.600 62.952 -0.352 RESID 35 (S): H 8.322 8.322 8.464 -0.142 RESID 36 (S): N 117.044 117.044 114.882 2.162 RESID 36 (S): HA 4.400 4.400 4.455 -0.055 RESID 36 (S): C 177.000 177.000 176.804 0.196 RESID 36 (S): CA 62.400 62.400 60.908 1.492 RESID 36 (S): H 8.100 8.100 8.223 -0.123 RESID 37 (S): N 118.600 118.600 119.478 -0.878 RESID 37 (S): HA 4.200 4.200 3.820 0.380 RESID 37 (S): C 178.800 178.800 176.379 2.421 RESID 37 (S): CA 61.700 61.700 61.224 0.476 RESID 37 (S): CB 62.400 62.400 62.682 -0.282 RESID 37 (S): H 8.488 8.488 7.952 0.536 RESID 38 (K): N 123.694 123.694 121.198 2.496 RESID 38 (K): HA 3.950 3.950 4.031 -0.081 RESID 38 (K): C 175.700 175.700 178.142 -2.442 RESID 38 (K): CA 60.000 60.000 58.695 1.305 RESID 38 (K): CB 32.100 32.100 31.915 0.185 RESID 38 (K): H 7.778 7.778 7.605 0.173 RESID 39 (D): N 119.528 119.528 119.429 0.099 RESID 39 (D): HA 4.430 4.430 4.433 -0.003 RESID 39 (D): C 176.100 176.100 177.670 -1.570 RESID 39 (D): CA 57.300 57.300 55.842 1.458 RESID 39 (D): CB 41.000 41.000 40.979 0.021 RESID 39 (D): H 8.073 8.073 7.578 0.495 RESID 40 (L): N 120.811 120.811 120.875 -0.064 RESID 40 (L): HA 4.140 4.140 3.888 0.252 RESID 40 (L): C 176.400 176.400 177.669 -1.269 RESID 40 (L): CA 57.800 57.800 57.654 0.146 RESID 40 (L): CB 40.700 40.700 41.772 -1.072 RESID 40 (L): H 7.913 7.913 7.782 0.131 RESID 41 (K): N 119.058 119.058 114.539 4.519 RESID 41 (K): HA 3.790 3.790 3.898 -0.108 RESID 41 (K): C 175.100 175.100 177.623 -2.523 RESID 41 (K): CA 60.500 60.500 58.569 1.931 RESID 41 (K): CB 32.000 32.000 31.459 0.541 RESID 41 (K): H 8.211 8.211 7.824 0.387 RESID 42 (N): N 117.136 117.136 116.663 0.473 RESID 42 (N): HA 4.510 4.510 4.685 -0.175 RESID 42 (N): C 176.500 176.500 177.454 -0.954 RESID 42 (N): CA 56.200 56.200 54.571 1.629 RESID 42 (N): CB 38.100 38.100 39.211 -1.111 RESID 42 (N): H 7.973 7.973 7.515 0.458 RESID 43 (K): N 122.912 122.912 121.036 1.876 RESID 43 (K): HA 4.090 4.090 4.042 0.048 RESID 43 (K): C 175.500 175.500 178.719 -3.219 RESID 43 (K): CA 59.700 59.700 58.358 1.343 RESID 43 (K): CB 32.500 32.500 31.561 0.939 RESID 43 (K): H 8.381 8.381 7.777 0.604 RESID 44 (I): N 120.306 120.306 119.782 0.524 RESID 44 (I): HA 3.570 3.570 3.708 -0.138 RESID 44 (I): C 177.200 177.200 177.103 0.097 RESID 44 (I): CA 64.900 64.900 64.217 0.683 RESID 44 (I): CB 36.500 36.500 37.578 -1.079 RESID 44 (I): H 8.677 8.677 7.559 1.118 RESID 45 (L): N 119.402 119.402 118.563 0.839 RESID 45 (L): HA 4.000 4.000 3.807 0.193 RESID 45 (L): C 175.100 175.100 178.305 -3.205 RESID 45 (L): CA 58.300 58.300 57.962 0.338 RESID 45 (L): CB 41.400 41.400 41.257 0.143 RESID 45 (L): H 7.693 7.693 7.695 -0.002 RESID 46 (K): N 121.303 121.303 118.893 2.410 RESID 46 (K): HA 4.010 4.010 4.139 -0.129 RESID 46 (K): C 175.600 175.600 178.703 -3.103 RESID 46 (K): CA 60.100 60.100 58.898 1.202 RESID 46 (K): CB 32.300 32.300 32.906 -0.606 RESID 46 (K): H 7.788 7.788 7.590 0.198 RESID 47 (I): N 122.699 122.699 119.562 3.137 RESID 47 (I): HA 3.740 3.740 3.828 -0.088 RESID 47 (I): C 175.500 175.500 178.158 -2.658 RESID 47 (I): CA 65.300 65.300 63.085 2.215 RESID 47 (I): CB 38.500 38.500 36.824 1.676 RESID 47 (I): H 8.503 8.503 8.066 0.437 RESID 48 (K): N 121.252 121.252 119.854 1.398 RESID 48 (K): HA 3.950 3.950 4.284 -0.334 RESID 48 (K): C 175.600 175.600 178.870 -3.270 RESID 48 (K): CA 60.200 60.200 59.970 0.230 RESID 48 (K): CB 32.500 32.500 32.236 0.264 RESID 48 (K): H 8.570 8.570 8.024 0.546 RESID 49 (K): N 121.564 121.564 118.217 3.347 RESID 49 (K): HA 4.100 4.100 4.043 0.057 RESID 49 (K): C 174.700 174.700 179.099 -4.399 RESID 49 (K): CA 60.000 60.000 58.587 1.413 RESID 49 (K): CB 32.500 32.500 31.553 0.947 RESID 49 (K): H 8.409 8.409 7.594 0.815 RESID 50 (E): N 121.252 121.252 119.563 1.689 RESID 50 (E): HA 4.080 4.080 3.993 0.087 RESID 50 (E): C 175.400 175.400 178.531 -3.131 RESID 50 (E): CA 59.100 59.100 59.600 -0.500 RESID 50 (E): CB 29.200 29.200 29.450 -0.250 RESID 50 (E): H 8.557 8.557 7.670 0.887 RESID 51 (A): N 121.972 121.972 120.515 1.457 RESID 51 (A): HA 4.240 4.240 4.118 0.122 RESID 51 (A): C 174.200 174.200 180.160 -5.960 RESID 51 (A): CA 55.000 55.000 55.007 -0.007 RESID 51 (A): CB 18.000 18.000 18.404 -0.404 RESID 51 (A): H 8.239 8.239 7.743 0.496 RESID 52 (T): N 115.980 115.980 114.092 1.888 RESID 52 (T): HA 4.550 4.550 4.228 0.322 RESID 52 (T): C 175.600 175.600 177.609 -2.009 RESID 52 (T): CA 66.000 66.000 65.323 0.677 RESID 52 (T): CB 69.100 69.100 68.257 0.843 RESID 52 (T): H 8.881 8.881 7.839 1.042 RESID 53 (G): N 111.090 111.090 110.059 1.031 RESID 53 (G): C 179.900 179.900 175.688 4.212 RESID 53 (G): CA 46.700 46.700 46.667 0.033 RESID 53 (G): H 8.126 8.126 8.240 -0.114 RESID 54 (K): N 119.314 119.314 120.960 -1.646 RESID 54 (K): HA 4.420 4.420 4.336 0.084 RESID 54 (K): C 178.100 178.100 176.413 1.687 RESID 54 (K): CA 56.300 56.300 54.720 1.580 RESID 54 (K): CB 33.100 33.100 31.999 1.101 RESID 54 (K): H 7.472 7.472 7.751 -0.279 RESID 55 (G): N 106.781 106.781 108.052 -1.271 RESID 55 (G): C 180.500 180.500 174.789 5.711 RESID 55 (G): CA 45.400 45.400 45.760 -0.360 RESID 55 (G): H 7.823 7.823 7.913 -0.090 RESID 56 (V): N 120.628 120.628 119.170 1.458 RESID 56 (V): HA 3.680 3.680 3.965 -0.285 RESID 56 (V): C 179.600 179.600 175.665 3.935 RESID 56 (V): CA 63.300 63.300 63.110 0.190 RESID 56 (V): CB 31.700 31.700 32.499 -0.799 RESID 56 (V): H 7.673 7.673 7.208 0.465 RESID 57 (L): N 127.895 127.895 123.340 4.555 RESID 57 (L): HA 4.570 4.570 4.571 -0.001 RESID 57 (L): C 178.100 178.100 176.368 1.732 RESID 57 (L): CA 53.600 53.600 53.945 -0.345 RESID 57 (L): CB 42.500 42.500 43.519 -1.018 RESID 57 (L): H 8.155 8.155 8.287 -0.132 RESID 58 (F): N 122.287 122.287 120.537 1.750 RESID 58 (F): HA 4.250 4.250 3.853 0.397 RESID 58 (F): C 178.000 178.000 176.659 1.341 RESID 58 (F): CA 60.100 60.100 58.284 1.816 RESID 58 (F): CB 39.200 39.200 39.675 -0.475 RESID 58 (F): H 8.538 8.538 8.811 -0.273 RESID 59 (E): N 120.158 120.158 119.916 0.242 RESID 59 (E): HA 4.220 4.220 4.468 -0.248 RESID 59 (E): C 178.600 178.600 176.924 1.676 RESID 59 (E): CA 57.000 57.000 57.083 -0.083 RESID 59 (E): CB 30.000 30.000 29.683 0.317 RESID 59 (E): H 8.702 8.702 8.010 0.692 RESID 60 (A): N 123.507 123.507 123.552 -0.045 RESID 60 (A): HA 4.250 4.250 4.386 -0.136 RESID 60 (A): C 177.000 177.000 177.694 -0.694 RESID 60 (A): CA 52.700 52.700 51.712 0.988 RESID 60 (A): CB 19.100 19.100 17.232 1.868 RESID 60 (A): H 8.082 8.082 7.673 0.409 RESID 61 (F): N 117.838 117.838 119.927 -2.089 RESID 61 (F): HA 4.650 4.650 4.146 0.504 RESID 61 (F): C 178.700 178.700 176.174 2.526 RESID 61 (F): CA 58.000 58.000 60.620 -2.620 RESID 61 (F): CB 39.400 39.400 39.465 -0.065 RESID 61 (F): H 8.020 8.020 7.346 0.674 RESID 62 (T): N 113.512 113.512 112.418 1.094 RESID 62 (T): HA 4.330 4.330 4.546 -0.216 RESID 62 (T): C 179.600 179.600 173.800 5.800 RESID 62 (T): CA 61.800 61.800 62.651 -0.851 RESID 62 (T): CB 70.000 70.000 70.174 -0.174 RESID 62 (T): H 7.897 7.897 8.141 -0.244 RESID 63 (G): N 111.512 111.512 113.715 -2.203 RESID 63 (G): C 180.400 180.400 174.895 5.505 RESID 63 (G): CA 45.500 45.500 45.735 -0.235 RESID 63 (G): H 8.467 8.467 8.618 -0.151 RESID 64 (L): HA 4.320 4.320 4.504 -0.184 RESID 64 (L): C 177.900 177.900 176.751 1.149 RESID 64 (L): CA 55.300 55.300 54.168 1.132 RESID 64 (L): CB 42.400 42.400 39.936 2.464 RESID 65 (K): N 121.435 121.435 117.421 4.014 RESID 65 (K): HA 4.380 4.380 3.918 0.462 RESID 65 (K): C 177.900 177.900 175.812 2.088 RESID 65 (K): CA 56.500 56.500 58.021 -1.521 RESID 65 (K): CB 32.700 32.700 32.101 0.599 RESID 65 (K): H 8.349 8.349 8.555 -0.206 RESID 66 (T): N 114.569 114.569 106.669 7.900 RESID 66 (T): HA 4.280 4.280 3.990 0.290 RESID 66 (T): C 179.700 179.700 175.394 4.306 RESID 66 (T): CA 62.300 62.300 62.980 -0.680 RESID 66 (T): CB 69.900 69.900 67.515 2.385 RESID 66 (T): H 8.030 8.030 7.432 0.598 RESID 67 (G): N 110.147 110.147 108.106 2.041 RESID 67 (G): C 180.400 180.400 175.353 5.047 RESID 67 (G): CA 45.600 45.600 46.602 -1.002 RESID 67 (G): H 7.927 7.927 8.062 -0.135 RESID 68 (S): N 115.744 115.744 114.905 0.839 RESID 68 (S): HA 4.440 4.440 4.481 -0.041 RESID 68 (S): C 180.100 180.100 174.709 5.391 RESID 68 (S): CA 58.700 58.700 58.974 -0.274 RESID 68 (S): CB 63.900 63.900 63.720 0.180 RESID 68 (S): H 8.163 8.163 8.327 -0.164 RESID 69 (K): N 123.051 123.051 120.243 2.808 RESID 69 (K): HA 4.370 4.370 4.451 -0.081 RESID 69 (K): C 178.200 178.200 176.012 2.188 RESID 69 (K): CA 56.300 56.300 55.471 0.829 RESID 69 (K): CB 33.000 33.000 31.622 1.377 RESID 69 (K): H 8.420 8.420 8.210 0.210 RESID 70 (V): N 121.188 121.188 118.445 2.743 RESID 70 (V): HA 4.170 4.170 3.819 0.351 RESID 70 (V): C 178.300 178.300 176.050 2.250 RESID 70 (V): CA 62.400 62.400 62.803 -0.403 RESID 70 (V): CB 32.700 32.700 29.753 2.947 RESID 70 (V): H 8.172 8.172 7.679 0.493 RESID 71 (T): N 117.844 117.844 115.008 2.836 RESID 71 (T): HA 4.430 4.430 3.963 0.467 RESID 71 (T): C 180.000 180.000 175.536 4.464 RESID 71 (T): CA 61.800 61.800 63.321 -1.521 RESID 71 (T): CB 69.900 69.900 67.657 2.243 RESID 71 (T): H 8.245 8.245 8.203 0.042 RESID 72 (S): N 118.082 118.082 115.134 2.948 RESID 72 (S): HA 4.470 4.470 4.243 0.227 RESID 72 (S): C 179.700 179.700 175.928 3.772 RESID 72 (S): CA 58.900 58.900 60.725 -1.825 RESID 72 (S): CB 63.900 63.900 62.770 1.130 RESID 72 (S): H 8.371 8.371 8.067 0.304 RESID 73 (G): N 110.521 110.521 109.339 1.182 RESID 73 (G): C 179.900 179.900 174.464 5.436 RESID 73 (G): CA 45.900 45.900 45.265 0.635 RESID 73 (G): H 8.491 8.491 8.427 0.064 RESID 74 (G): N 108.714 108.714 107.975 0.739 RESID 74 (G): C 180.500 180.500 175.147 5.353 RESID 74 (G): CA 45.400 45.400 44.588 0.812 RESID 74 (G): H 8.280 8.280 7.422 0.858 RESID 75 (L): HA 4.280 4.280 4.386 -0.106 RESID 75 (L): C 176.800 176.800 177.886 -1.086 RESID 75 (L): CA 58.100 58.100 55.040 3.060 RESID 75 (L): CB 41.800 41.800 40.561 1.239 RESID 76 (A): N 119.596 119.596 122.371 -2.775 RESID 76 (A): HA 4.210 4.210 4.224 -0.014 RESID 76 (A): C 174.200 174.200 177.980 -3.780 RESID 76 (A): CA 55.000 55.000 54.133 0.867 RESID 76 (A): CB 18.500 18.500 18.760 -0.260 RESID 76 (A): H 8.335 8.335 7.922 0.413 RESID 77 (L): N 119.937 119.937 118.403 1.534 RESID 77 (L): HA 4.030 4.030 4.166 -0.136 RESID 77 (L): C 177.100 177.100 178.185 -1.085 RESID 77 (L): CA 57.800 57.800 56.688 1.112 RESID 77 (L): CB 41.500 41.500 42.529 -1.029 RESID 77 (L): H 7.672 7.672 7.401 0.271 RESID 78 (R): N 119.483 119.483 118.260 1.223 RESID 78 (R): HA 4.270 4.270 4.030 0.240 RESID 78 (R): C 175.900 175.900 178.305 -2.405 RESID 78 (R): CA 59.900 59.900 59.498 0.402 RESID 78 (R): CB 31.000 31.000 30.045 0.955 RESID 78 (R): H 7.530 7.530 7.957 -0.427 RESID 79 (E): N 116.785 116.785 119.873 -3.088 RESID 79 (E): HA 3.930 3.930 4.126 -0.196 RESID 79 (E): C 175.600 175.600 177.822 -2.222 RESID 79 (E): CA 59.800 59.800 59.118 0.682 RESID 79 (E): CB 29.900 29.900 29.545 0.355 RESID 79 (E): H 8.658 8.658 7.724 0.934 RESID 80 (A): N 122.085 122.085 122.180 -0.095 RESID 80 (A): HA 4.180 4.180 4.311 -0.131 RESID 80 (A): C 175.400 175.400 179.407 -4.007 RESID 80 (A): CA 55.000 55.000 55.115 -0.115 RESID 80 (A): CB 18.300 18.300 18.527 -0.228 RESID 80 (A): H 7.815 7.815 7.980 -0.165 RESID 81 (K): N 116.005 116.005 117.471 -1.466 RESID 81 (K): HA 3.840 3.840 4.040 -0.200 RESID 81 (K): C 176.000 176.000 178.797 -2.797 RESID 81 (K): CA 61.400 61.400 59.217 2.183 RESID 81 (K): CB 33.600 33.600 32.154 1.446 RESID 81 (K): H 8.123 8.123 7.895 0.228 RESID 82 (V): N 116.948 116.948 119.062 -2.114 RESID 82 (V): HA 3.430 3.430 3.753 -0.323 RESID 82 (V): C 177.000 177.000 177.445 -0.445 RESID 82 (V): CA 68.400 68.400 65.934 2.466 RESID 82 (V): CB 31.500 31.500 31.845 -0.345 RESID 82 (V): H 8.069 8.069 7.257 0.812 RESID 83 (Q): N 118.325 118.325 118.065 0.260 RESID 83 (Q): HA 3.960 3.960 3.954 0.006 RESID 83 (Q): C 175.800 175.800 178.051 -2.251 RESID 83 (Q): CA 59.200 59.200 58.421 0.779 RESID 83 (Q): CB 28.500 28.500 27.910 0.590 RESID 83 (Q): H 8.398 8.398 7.929 0.469 RESID 84 (A): N 120.436 120.436 122.421 -1.985 RESID 84 (A): HA 3.750 3.750 4.099 -0.349 RESID 84 (A): C 174.100 174.100 179.508 -5.408 RESID 84 (A): CA 55.400 55.400 54.896 0.504 RESID 84 (A): CB 18.500 18.500 18.058 0.442 RESID 84 (A): H 8.527 8.527 7.462 1.065 RESID 85 (I): N 122.678 122.678 119.442 3.236 RESID 85 (I): HA 3.450 3.450 3.675 -0.225 RESID 85 (I): C 176.100 176.100 178.398 -2.298 RESID 85 (I): CA 66.700 66.700 64.734 1.966 RESID 85 (I): CB 38.400 38.400 37.398 1.002 RESID 85 (I): H 8.470 8.470 7.826 0.644 RESID 86 (V): N 124.347 124.347 118.649 5.698 RESID 86 (V): HA 3.680 3.680 3.600 0.080 RESID 86 (V): C 174.500 174.500 178.200 -3.700 RESID 86 (V): CA 66.900 66.900 67.141 -0.241 RESID 86 (V): CB 31.600 31.600 30.975 0.625 RESID 86 (V): H 8.801 8.801 7.671 1.130 RESID 87 (E): N 117.844 117.844 118.338 -0.494 RESID 87 (E): HA 4.250 4.250 4.151 0.099 RESID 87 (E): C 174.500 174.500 179.130 -4.630 RESID 87 (E): CA 58.700 58.700 59.283 -0.583 RESID 87 (E): CB 28.300 28.300 29.226 -0.926 RESID 87 (E): H 8.242 8.242 8.467 -0.225 RESID 88 (T): N 118.937 118.937 113.327 5.610 RESID 88 (T): HA 4.300 4.300 4.120 0.180 RESID 88 (T): C 177.800 177.800 176.902 0.898 RESID 88 (T): CA 67.600 67.600 66.256 1.344 RESID 88 (T): CB 67.800 67.800 68.455 -0.655 RESID 88 (T): H 8.301 8.301 8.184 0.117 RESID 89 (G): N 109.651 109.651 109.084 0.567 RESID 89 (G): C 178.500 178.500 176.117 2.383 RESID 89 (G): CA 47.500 47.500 47.033 0.467 RESID 89 (G): H 8.510 8.510 8.769 -0.259 RESID 90 (K): N 120.353 120.353 121.399 -1.046 RESID 90 (K): HA 4.090 4.090 4.142 -0.052 RESID 90 (K): C 175.400 175.400 178.645 -3.245 RESID 90 (K): CA 60.000 60.000 58.589 1.411 RESID 90 (K): CB 32.300 32.300 32.138 0.162 RESID 90 (K): H 7.357 7.357 7.298 0.059 RESID 91 (F): N 120.335 120.335 120.752 -0.417 RESID 91 (F): HA 4.420 4.420 4.280 0.140 RESID 91 (F): C 177.900 177.900 177.347 0.553 RESID 91 (F): CA 60.900 60.900 60.597 0.303 RESID 91 (F): CB 39.900 39.900 39.620 0.280 RESID 91 (F): H 7.322 7.322 7.587 -0.265 RESID 92 (L): N 118.312 118.312 121.213 -2.901 RESID 92 (L): HA 3.720 3.720 4.028 -0.308 RESID 92 (L): C 176.300 176.300 177.984 -1.684 RESID 92 (L): CA 57.700 57.700 57.782 -0.082 RESID 92 (L): CB 40.400 40.400 42.171 -1.771 RESID 92 (L): H 8.477 8.477 8.796 -0.319 RESID 93 (K): N 118.505 118.505 117.917 0.588 RESID 93 (K): HA 4.100 4.100 4.264 -0.164 RESID 93 (K): C 176.400 176.400 178.397 -1.997 RESID 93 (K): CA 58.800 58.800 58.544 0.256 RESID 93 (K): CB 31.800 31.800 32.108 -0.308 RESID 93 (K): H 7.548 7.548 7.411 0.137 RESID 94 (I): N 121.209 121.209 118.678 2.531 RESID 94 (I): HA 3.810 3.810 3.756 0.054 RESID 94 (I): C 176.300 176.300 177.675 -1.375 RESID 94 (I): CA 64.500 64.500 63.977 0.523 RESID 94 (I): CB 36.900 36.900 37.964 -1.064 RESID 94 (I): H 7.177 7.177 7.274 -0.097 RESID 95 (I): N 119.493 119.493 119.817 -0.324 RESID 95 (I): HA 3.460 3.460 3.510 -0.050 RESID 95 (I): C 177.900 177.900 177.535 0.365 RESID 95 (I): CA 63.500 63.500 64.731 -1.231 RESID 95 (I): CB 35.200 35.200 37.350 -2.150 RESID 95 (I): H 7.468 7.468 7.223 0.245 RESID 96 (E): N 118.928 118.928 119.642 -0.714 RESID 96 (E): HA 3.800 3.800 3.931 -0.131 RESID 96 (E): C 177.800 177.800 178.440 -0.640 RESID 96 (E): CA 59.600 59.600 60.202 -0.602 RESID 96 (E): CB 30.200 30.200 28.841 1.359 RESID 96 (E): H 7.665 7.665 8.021 -0.356 RESID 97 (E): N 117.358 117.358 115.482 1.876 RESID 97 (E): HA 3.910 3.910 4.177 -0.267 RESID 97 (E): C 174.400 174.400 177.553 -3.153 RESID 97 (E): CA 59.700 59.700 58.174 1.526 RESID 97 (E): CB 29.900 29.900 28.947 0.953 RESID 97 (E): H 8.153 8.153 7.952 0.201 RESID 98 (E): N 117.859 117.859 120.004 -2.145 RESID 98 (E): HA 4.010 4.010 4.274 -0.264 RESID 98 (E): C 175.800 175.800 177.796 -1.996 RESID 98 (E): CA 58.500 58.500 57.944 0.556 RESID 98 (E): CB 29.200 29.200 30.450 -1.250 RESID 98 (E): H 8.635 8.635 7.748 0.887 RESID 99 (A): N 122.185 122.185 123.112 -0.927 RESID 99 (A): HA 4.010 4.010 3.907 0.103 RESID 99 (A): C 175.100 175.100 179.371 -4.271 RESID 99 (A): CA 55.900 55.900 54.903 0.997 RESID 99 (A): CB 18.500 18.500 18.566 -0.066 RESID 99 (A): H 8.863 8.863 8.352 0.511 RESID 100 (L): N 115.150 115.150 118.157 -3.007 RESID 100 (L): HA 4.030 4.030 4.075 -0.045 RESID 100 (L): C 173.900 173.900 178.856 -4.956 RESID 100 (L): CA 57.700 57.700 58.013 -0.313 RESID 100 (L): CB 41.500 41.500 41.982 -0.482 RESID 100 (L): H 8.108 8.108 7.823 0.285 RESID 101 (K): N 119.647 119.647 119.714 -0.067 RESID 101 (K): HA 4.130 4.130 4.034 0.096 RESID 101 (K): C 176.200 176.200 178.498 -2.298 RESID 101 (K): CA 59.200 59.200 59.156 0.044 RESID 101 (K): CB 32.800 32.800 32.311 0.489 RESID 101 (K): H 7.636 7.636 7.375 0.261 RESID 102 (L): N 117.240 117.240 118.454 -1.214 RESID 102 (L): HA 4.470 4.470 4.000 0.470 RESID 102 (L): C 176.500 176.500 178.854 -2.354 RESID 102 (L): CA 54.300 54.300 57.121 -2.821 RESID 102 (L): CB 43.500 43.500 40.860 2.640 RESID 102 (L): H 7.446 7.446 7.648 -0.202 RESID 103 (K): N 122.129 122.129 119.703 2.426 RESID 103 (K): HA 4.010 4.010 3.997 0.013 RESID 103 (K): C 177.100 177.100 178.718 -1.618 RESID 103 (K): CA 60.600 60.600 59.590 1.010 RESID 103 (K): CB 32.900 32.900 32.236 0.664 RESID 103 (K): H 7.610 7.610 7.624 -0.014 RESID 104 (E): N 115.818 115.818 115.755 0.063 RESID 104 (E): HA 4.510 4.510 4.154 0.356 RESID 104 (E): C 177.000 177.000 178.472 -1.472 RESID 104 (E): CA 57.700 57.700 58.620 -0.920 RESID 104 (E): CB 30.200 30.200 29.393 0.807 RESID 104 (E): H 8.715 8.715 8.225 0.490 RESID 105 (T): N 108.241 108.241 110.119 -1.878 RESID 105 (T): HA 4.500 4.500 4.156 0.344 RESID 105 (T): C 178.700 178.700 176.726 1.974 RESID 105 (T): CA 62.100 62.100 62.997 -0.897 RESID 105 (T): CB 70.500 70.500 69.206 1.294 RESID 105 (T): H 7.742 7.742 7.409 0.333 RESID 106 (G): N 111.035 111.035 111.540 -0.505 RESID 106 (G): C 181.400 181.400 173.932 7.468 RESID 106 (G): CA 45.700 45.700 46.135 -0.435 RESID 106 (G): H 8.763 8.763 8.838 -0.075 RESID 107 (N): N 119.034 119.034 119.332 -0.298 RESID 107 (N): HA 5.140 5.140 4.688 0.452 RESID 107 (N): C 179.200 179.200 176.847 2.353 RESID 107 (N): CA 51.500 51.500 52.548 -1.048 RESID 107 (N): CB 40.500 40.500 38.719 1.781 RESID 107 (N): H 8.335 8.335 7.552 0.783 RESID 108 (S): N 116.036 116.036 124.178 -8.142 RESID 108 (S): HA 4.470 4.470 4.268 0.202 RESID 108 (S): C 178.600 178.600 176.794 1.806 RESID 108 (S): CA 61.600 61.600 61.818 -0.218 RESID 108 (S): CB 63.200 63.200 62.877 0.323 RESID 108 (S): H 8.764 8.764 8.462 0.302 RESID 109 (G): N 107.511 107.511 109.234 -1.723 RESID 109 (G): C 177.800 177.800 175.943 1.857 RESID 109 (G): CA 47.200 47.200 47.008 0.192 RESID 109 (G): H 8.506 8.506 7.996 0.510 RESID 110 (Q): N 121.225 121.225 121.127 0.098 RESID 110 (Q): HA 4.080 4.080 4.175 -0.095 RESID 110 (Q): C 176.100 176.100 178.384 -2.284 RESID 110 (Q): CA 58.500 58.500 57.831 0.669 RESID 110 (Q): CB 28.300 28.300 28.695 -0.395 RESID 110 (Q): H 7.829 7.829 7.677 0.152 RESID 111 (F): N 118.777 118.777 120.026 -1.249 RESID 111 (F): HA 4.350 4.350 4.312 0.038 RESID 111 (F): CA 61.800 61.800 61.458 0.342 RESID 111 (F): CB 38.000 38.000 39.368 -1.368 RESID 111 (F): H 7.113 7.113 8.518 -1.405 RESID 112 (L): N 121.001 121.001 120.043 0.958 RESID 112 (L): HA 4.290 4.290 4.010 0.280 RESID 112 (L): C 175.200 175.200 178.806 -3.606 RESID 112 (L): CA 58.200 58.200 58.221 -0.021 RESID 112 (L): CB 41.900 41.900 41.636 0.264 RESID 112 (L): H 8.348 8.348 8.941 -0.593 RESID 113 (A): N 120.650 120.650 121.291 -0.641 RESID 113 (A): HA 4.280 4.280 4.054 0.226 RESID 113 (A): C 173.200 173.200 179.639 -6.439 RESID 113 (A): CA 55.000 55.000 54.963 0.037 RESID 113 (A): CB 18.300 18.300 18.299 0.001 RESID 113 (A): H 7.832 7.832 7.664 0.168 RESID 114 (M): N 118.322 118.322 118.628 -0.306 RESID 114 (M): HA 4.300 4.300 4.168 0.132 RESID 114 (M): C 177.200 177.200 177.868 -0.668 RESID 114 (M): CA 60.300 60.300 57.471 2.829 RESID 114 (M): CB 34.400 34.400 31.467 2.933 RESID 114 (M): H 7.857 7.857 7.599 0.258 RESID 115 (F): N 121.178 121.178 120.018 1.160 RESID 115 (F): HA 4.160 4.160 4.108 0.052 RESID 115 (F): C 178.100 178.100 177.582 0.518 RESID 115 (F): CA 61.600 61.600 62.248 -0.648 RESID 115 (F): CB 38.600 38.600 39.085 -0.485 RESID 115 (F): H 8.490 8.490 7.944 0.546 RESID 116 (D): N 119.505 119.505 118.436 1.069 RESID 116 (D): HA 4.210 4.210 4.410 -0.200 RESID 116 (D): C 175.200 175.200 178.251 -3.051 RESID 116 (D): CA 57.700 57.700 56.269 1.431 RESID 116 (D): CB 40.100 40.100 41.172 -1.072 RESID 116 (D): H 8.412 8.412 7.954 0.458 RESID 117 (L): N 120.546 120.546 121.257 -0.711 RESID 117 (L): HA 4.200 4.200 4.078 0.122 RESID 117 (L): C 175.800 175.800 177.888 -2.088 RESID 117 (L): CA 57.800 57.800 57.958 -0.158 RESID 117 (L): CB 42.200 42.200 42.044 0.157 RESID 117 (L): H 7.696 7.696 7.689 0.007 RESID 118 (M): N 118.941 118.941 117.867 1.074 RESID 118 (M): HA 4.000 4.000 4.134 -0.134 RESID 118 (M): C 177.000 177.000 177.468 -0.468 RESID 118 (M): CA 60.400 60.400 57.945 2.455 RESID 118 (M): CB 33.400 33.400 32.430 0.970 RESID 118 (M): H 8.158 8.158 8.062 0.096 RESID 119 (L): N 118.854 118.854 115.478 3.376 RESID 119 (L): HA 3.770 3.770 4.188 -0.418 RESID 119 (L): C 176.000 176.000 178.703 -2.703 RESID 119 (L): CA 57.600 57.600 55.939 1.661 RESID 119 (L): CB 40.900 40.900 41.678 -0.778 RESID 119 (L): H 8.329 8.329 7.391 0.938 RESID 120 (E): N 119.980 119.980 121.105 -1.125 RESID 120 (E): HA 4.060 4.060 4.240 -0.180 RESID 120 (E): C 174.400 174.400 178.746 -4.346 RESID 120 (E): CA 59.500 59.500 58.922 0.578 RESID 120 (E): CB 29.500 29.500 29.575 -0.074 RESID 120 (E): H 7.829 7.829 7.768 0.061 RESID 121 (V): N 119.691 119.691 114.896 4.795 RESID 121 (V): HA 3.560 3.560 3.697 -0.137 RESID 121 (V): C 176.500 176.500 176.980 -0.480 RESID 121 (V): CA 66.700 66.700 65.620 1.080 RESID 121 (V): CB 30.900 30.900 31.581 -0.680 RESID 121 (V): H 7.839 7.839 7.626 0.213 RESID 122 (V): N 118.770 118.770 115.979 2.791 RESID 122 (V): HA 3.670 3.670 3.838 -0.168 RESID 122 (V): C 175.600 175.600 176.782 -1.182 RESID 122 (V): CA 66.700 66.700 63.692 3.008 RESID 122 (V): CB 31.300 31.300 31.124 0.176 RESID 122 (V): H 8.232 8.232 7.026 1.206 RESID 123 (E): N 122.341 122.341 119.694 2.647 RESID 123 (E): HA 4.270 4.270 4.438 -0.168 RESID 123 (E): C 175.000 175.000 178.696 -3.696 RESID 123 (E): CA 59.700 59.700 58.474 1.226 RESID 123 (E): CB 29.600 29.600 30.177 -0.577 RESID 123 (E): H 8.528 8.528 8.425 0.103 RESID 124 (S): N 117.898 117.898 114.994 2.904 RESID 124 (S): C 178.600 178.600 175.907 2.693 RESID 124 (S): CA 62.500 62.500 60.434 2.066 RESID 124 (S): H 7.972 7.972 7.720 0.252 RESID 125 (L): N 118.743 118.743 122.659 -3.916 RESID 125 (L): HA 4.040 4.040 4.211 -0.171 RESID 125 (L): C 175.700 175.700 178.430 -2.730 RESID 125 (L): CA 56.300 56.300 57.142 -0.843 RESID 125 (L): CB 40.900 40.900 41.208 -0.307 RESID 125 (L): H 7.502 7.502 7.921 -0.419 RESID 126 (E): N 120.422 120.422 119.483 0.939 RESID 126 (E): HA 3.910 3.910 4.252 -0.342 RESID 126 (E): C 174.900 174.900 178.372 -3.472 RESID 126 (E): CA 59.500 59.500 58.716 0.784 RESID 126 (E): CB 27.800 27.800 29.074 -1.274 RESID 126 (E): H 8.044 8.044 7.855 0.189 RESID 127 (D): N 119.062 119.062 118.158 0.904 RESID 127 (D): HA 4.420 4.420 4.484 -0.064 RESID 127 (D): C 177.500 177.500 177.197 0.303 RESID 127 (D): CA 56.400 56.400 55.895 0.505 RESID 127 (D): CB 40.900 40.900 41.254 -0.354 RESID 127 (D): H 7.633 7.633 7.665 -0.032 RESID 128 (V): N 107.545 107.545 116.059 -8.514 RESID 128 (V): HA 4.080 4.080 4.406 -0.326 RESID 128 (V): C 180.900 180.900 176.214 4.686 RESID 128 (V): CA 59.200 59.200 60.882 -1.682 RESID 128 (V): CB 30.500 30.500 31.586 -1.086 RESID 128 (V): H 7.100 7.100 7.877 -0.777 RESID 129 (G): N 102.870 102.870 109.149 -6.279 RESID 129 (G): C 180.100 180.100 174.223 5.877 RESID 129 (G): CA 46.100 46.100 46.157 -0.058 RESID 129 (G): H 7.375 7.375 7.732 -0.357 RESID 130 (I): N 122.396 122.396 122.651 -0.255 RESID 130 (I): HA 4.250 4.250 4.307 -0.057 RESID 130 (I): C 180.500 180.500 174.640 5.860 RESID 130 (I): CA 61.000 61.000 60.733 0.268 RESID 130 (I): CB 36.300 36.300 38.657 -2.357 RESID 130 (I): H 7.527 7.527 7.346 0.181 RESID 131 (I): N 122.963 122.963 123.686 -0.723 RESID 131 (I): HA 4.520 4.520 4.577 -0.057 RESID 131 (I): C 177.300 177.300 175.285 2.015 RESID 131 (I): CA 60.000 60.000 59.673 0.327 RESID 131 (I): CB 40.600 40.600 37.340 3.260 RESID 131 (I): H 7.991 7.991 8.339 -0.348 RESID 132 (G): N 110.999 110.999 112.903 -1.904 RESID 132 (G): C 179.600 179.600 175.248 4.352 RESID 132 (G): CA 46.000 46.000 43.913 2.087 RESID 132 (G): H 8.993 8.993 8.306 0.687 RESID 133 (L): N 121.262 121.262 118.713 2.549 RESID 133 (L): HA 4.190 4.190 4.473 -0.283 RESID 133 (L): C 176.500 176.500 177.675 -1.175 RESID 133 (L): CA 57.500 57.500 53.869 3.631 RESID 133 (L): CB 42.500 42.500 40.839 1.661 RESID 133 (L): H 7.762 7.762 8.295 -0.533 RESID 134 (K): N 119.996 119.996 122.533 -2.537 RESID 134 (K): HA 3.650 3.650 3.945 -0.295 RESID 134 (K): C 177.500 177.500 178.078 -0.578 RESID 134 (K): CA 60.200 60.200 59.078 1.122 RESID 134 (K): CB 32.200 32.200 32.028 0.172 RESID 134 (K): H 9.080 9.080 8.253 0.827 RESID 135 (A): N 118.901 118.901 120.853 -1.952 RESID 135 (A): HA 3.980 3.980 4.043 -0.062 RESID 135 (A): C 174.200 174.200 179.314 -5.114 RESID 135 (A): CA 55.400 55.400 54.855 0.545 RESID 135 (A): CB 18.300 18.300 18.153 0.147 RESID 135 (A): H 8.130 8.130 8.367 -0.237 RESID 136 (R): N 116.841 116.841 117.707 -0.866 RESID 136 (R): HA 4.170 4.170 4.193 -0.023 RESID 136 (R): C 175.700 175.700 178.823 -3.123 RESID 136 (R): CA 58.900 58.900 58.446 0.454 RESID 136 (R): CB 29.900 29.900 30.496 -0.596 RESID 136 (R): H 7.555 7.555 7.588 -0.033 RESID 137 (V): N 119.018 119.018 120.831 -1.813 RESID 137 (V): HA 3.970 3.970 3.792 0.178 RESID 137 (V): C 175.600 175.600 177.422 -1.822 RESID 137 (V): CA 65.500 65.500 65.741 -0.241 RESID 137 (V): CB 31.700 31.700 31.336 0.364 RESID 137 (V): H 8.083 8.083 8.400 -0.317 RESID 138 (L): N 121.618 121.618 119.581 2.037 RESID 138 (L): HA 4.280 4.280 4.180 0.100 RESID 138 (L): C 174.600 174.600 178.869 -4.269 RESID 138 (L): CA 57.800 57.800 58.645 -0.845 RESID 138 (L): CB 41.800 41.800 41.289 0.511 RESID 138 (L): H 8.420 8.420 7.686 0.734 RESID 139 (E): N 120.510 120.510 117.392 3.118 RESID 139 (E): HA 4.020 4.020 4.008 0.012 RESID 139 (E): C 175.500 175.500 178.601 -3.101 RESID 139 (E): CA 59.500 59.500 58.775 0.725 RESID 139 (E): CB 29.200 29.200 29.210 -0.011 RESID 139 (E): H 8.061 8.061 7.938 0.123 RESID 140 (E): N 117.765 117.765 120.294 -2.529 RESID 140 (E): HA 4.170 4.170 4.017 0.153 RESID 140 (E): C 176.400 176.400 178.508 -2.108 RESID 140 (E): CA 58.600 58.600 59.795 -1.195 RESID 140 (E): CB 29.400 29.400 29.659 -0.259 RESID 140 (E): H 7.844 7.844 7.754 0.090 RESID 141 (S): N 113.130 113.130 113.488 -0.358 RESID 141 (S): HA 4.320 4.320 4.211 0.109 RESID 141 (S): C 179.400 179.400 175.542 3.858 RESID 141 (S): CA 59.300 59.300 60.605 -1.305 RESID 141 (S): CB 63.900 63.900 62.537 1.363 RESID 141 (S): H 7.805 7.805 7.771 0.034 RESID 142 (K): N 121.915 121.915 121.716 0.199 RESID 142 (K): HA 4.030 4.030 4.018 0.012 RESID 142 (K): C 177.400 177.400 178.396 -0.996 RESID 142 (K): CA 58.600 58.600 58.580 0.020 RESID 142 (K): CB 32.000 32.000 32.533 -0.533 RESID 142 (K): H 7.420 7.420 7.297 0.123 RESID 143 (N): N 115.338 115.338 116.107 -0.769 RESID 143 (N): HA 4.610 4.610 4.562 0.048 RESID 143 (N): C 180.000 180.000 175.796 4.204 RESID 143 (N): CA 54.100 54.100 55.014 -0.914 RESID 143 (N): CB 39.000 39.000 39.077 -0.077 RESID 143 (N): H 7.982 7.982 8.178 -0.196 RESID 144 (N): N 117.300 117.300 118.707 -1.407 RESID 144 (N): HA 5.010 5.010 5.131 -0.121 RESID 144 (N): CA 51.000 51.000 50.325 0.675 RESID 144 (N): CB 39.700 39.700 40.322 -0.622 RESID 144 (N): H 7.604 7.604 7.864 -0.260 RESID 145 (P): HA 4.330 4.330 4.385 -0.055 RESID 145 (P): CA 62.500 62.500 62.938 -0.438 RESID 145 (P): CB 32.600 32.600 31.898 0.702 RESID 146 (I): N 122.353 122.353 124.586 -2.233 RESID 146 (I): HA 3.670 3.670 4.113 -0.443 RESID 146 (I): C 181.500 181.500 174.775 6.725 RESID 146 (I): CA 58.100 58.100 59.238 -1.138 RESID 146 (I): CB 32.400 32.400 35.596 -3.196 RESID 146 (I): H 8.325 8.325 8.050 0.275 RESID 147 (N): N 117.423 117.423 122.957 -5.534 RESID 147 (N): HA 4.900 4.900 4.896 0.004 RESID 147 (N): C 180.100 180.100 173.846 6.254 RESID 147 (N): CA 51.600 51.600 52.908 -1.308 RESID 147 (N): CB 38.600 38.600 41.044 -2.444 RESID 147 (N): H 7.642 7.642 8.195 -0.553 RESID 148 (T): N 106.259 106.259 110.186 -3.927 RESID 148 (T): HA 4.060 4.060 4.467 -0.407 RESID 148 (T): C 181.300 181.300 172.952 8.348 RESID 148 (T): CA 58.600 58.600 59.731 -1.131 RESID 148 (T): CB 73.600 73.600 72.017 1.583 RESID 148 (T): H 7.198 7.198 7.182 0.016 RESID 149 (A): N 122.734 122.734 123.945 -1.211 RESID 149 (A): HA 3.200 3.200 3.364 -0.164 RESID 149 (A): C 176.000 176.000 178.350 -2.350 RESID 149 (A): CA 55.300 55.300 52.812 2.487 RESID 149 (A): CB 17.700 17.700 18.869 -1.169 RESID 149 (A): H 7.921 7.921 8.217 -0.296 RESID 150 (E): N 116.169 116.169 119.546 -3.377 RESID 150 (E): HA 3.790 3.790 3.874 -0.084 RESID 150 (E): C 174.600 174.600 178.448 -3.848 RESID 150 (E): CA 60.400 60.400 59.635 0.765 RESID 150 (E): CB 29.000 29.000 29.142 -0.142 RESID 150 (E): H 8.642 8.642 8.593 0.049 RESID 151 (R): N 118.824 118.824 117.679 1.145 RESID 151 (R): HA 4.170 4.170 4.046 0.124 RESID 151 (R): CA 58.600 58.600 58.532 0.068 RESID 151 (R): CB 30.200 30.200 29.309 0.891 RESID 151 (R): H 7.807 7.807 8.428 -0.621 RESID 152 (L): HA 3.980 3.980 4.016 -0.036 RESID 152 (L): C 176.200 176.200 178.544 -2.344 RESID 152 (L): CA 57.900 57.900 57.460 0.440 RESID 152 (L): CB 41.500 41.500 41.201 0.299 RESID 152 (L): H 7.880 7.880 8.298 -0.418 RESID 153 (L): N 119.653 119.653 117.148 2.505 RESID 153 (L): HA 3.910 3.910 3.857 0.053 RESID 153 (L): C 174.800 174.800 178.837 -4.037 RESID 153 (L): CA 57.900 57.900 57.632 0.268 RESID 153 (L): CB 40.400 40.400 40.695 -0.295 RESID 153 (L): H 8.835 8.835 7.810 1.025 RESID 154 (A): N 123.899 123.899 121.477 2.422 RESID 154 (A): HA 4.240 4.240 4.061 0.179 RESID 154 (A): C 174.300 174.300 179.311 -5.011 RESID 154 (A): CA 55.000 55.000 54.846 0.154 RESID 154 (A): CB 17.800 17.800 17.976 -0.176 RESID 154 (A): H 7.883 7.883 8.151 -0.268 RESID 155 (A): N 122.881 122.881 121.223 1.658 RESID 155 (A): HA 4.320 4.320 4.358 -0.038 RESID 155 (A): C 175.200 175.200 179.382 -4.182 RESID 155 (A): CA 55.100 55.100 54.580 0.520 RESID 155 (A): CB 17.800 17.800 18.597 -0.797 RESID 155 (A): H 7.821 7.821 8.429 -0.608 RESID 156 (K): N 119.302 119.302 119.403 -0.101 RESID 156 (K): HA 3.800 3.800 3.966 -0.166 RESID 156 (K): C 176.900 176.900 178.439 -1.539 RESID 156 (K): CA 60.300 60.300 59.303 0.997 RESID 156 (K): CB 31.600 31.600 32.609 -1.009 RESID 156 (K): H 8.587 8.587 7.625 0.962 RESID 157 (A): N 121.797 121.797 120.122 1.675 RESID 157 (A): HA 4.310 4.310 4.253 0.057 RESID 157 (A): C 174.700 174.700 180.112 -5.412 RESID 157 (A): CA 55.000 55.000 54.989 0.011 RESID 157 (A): CB 17.800 17.800 18.235 -0.435 RESID 157 (A): H 8.219 8.219 8.101 0.118 RESID 158 (Q): N 118.698 118.698 117.021 1.677 RESID 158 (Q): HA 4.140 4.140 4.128 0.012 RESID 158 (Q): C 175.200 175.200 178.406 -3.206 RESID 158 (Q): CA 59.000 59.000 58.367 0.633 RESID 158 (Q): CB 28.100 28.100 28.780 -0.680 RESID 158 (Q): H 7.887 7.887 7.498 0.389 RESID 159 (I): N 120.466 120.466 120.717 -0.251 RESID 159 (I): HA 3.650 3.650 3.695 -0.045 RESID 159 (I): C 176.900 176.900 178.194 -1.294 RESID 159 (I): CA 65.400 65.400 64.107 1.293 RESID 159 (I): CB 37.600 37.600 37.000 0.600 RESID 159 (I): H 8.033 8.033 8.353 -0.320 RESID 160 (E): N 119.910 119.910 119.402 0.508 RESID 160 (E): HA 3.770 3.770 3.908 -0.138 RESID 160 (E): C 175.300 175.300 178.562 -3.262 RESID 160 (E): CA 60.300 60.300 59.567 0.733 RESID 160 (E): CB 30.100 30.100 29.166 0.934 RESID 160 (E): H 8.900 8.900 8.407 0.493 RESID 161 (N): N 118.514 118.514 118.230 0.284 RESID 161 (N): HA 4.470 4.470 4.522 -0.052 RESID 161 (N): C 176.800 176.800 177.702 -0.902 RESID 161 (N): CA 56.500 56.500 55.567 0.933 RESID 161 (N): CB 38.100 38.100 38.092 0.008 RESID 161 (N): H 8.514 8.514 7.922 0.592 RESID 162 (Q): N 119.095 119.095 118.497 0.598 RESID 162 (Q): HA 4.120 4.120 4.227 -0.107 RESID 162 (Q): C 175.200 175.200 178.225 -3.025 RESID 162 (Q): CA 58.900 58.900 57.748 1.153 RESID 162 (Q): CB 28.900 28.900 29.048 -0.148 RESID 162 (Q): H 7.955 7.955 8.155 -0.200 RESID 163 (L): N 118.907 118.907 121.603 -2.696 RESID 163 (L): HA 4.010 4.010 3.969 0.041 RESID 163 (L): C 176.400 176.400 178.565 -2.165 RESID 163 (L): CA 57.800 57.800 58.283 -0.483 RESID 163 (L): CB 40.700 40.700 41.827 -1.127 RESID 163 (L): H 8.687 8.687 8.365 0.322 RESID 164 (K): N 120.683 120.683 117.670 3.013 RESID 164 (K): HA 4.000 4.000 4.026 -0.026 RESID 164 (K): C 176.100 176.100 178.990 -2.890 RESID 164 (K): CA 60.000 60.000 59.214 0.786 RESID 164 (K): CB 32.300 32.300 32.249 0.051 RESID 164 (K): H 8.034 8.034 7.750 0.284 RESID 165 (V): N 119.207 119.207 118.719 0.488 RESID 165 (V): HA 3.750 3.750 3.890 -0.140 RESID 165 (V): C 175.900 175.900 177.344 -1.444 RESID 165 (V): CA 66.100 66.100 64.801 1.299 RESID 165 (V): CB 31.700 31.700 31.885 -0.185 RESID 165 (V): H 7.336 7.336 7.567 -0.231 RESID 166 (V): N 119.062 119.062 121.243 -2.181 RESID 166 (V): HA 3.590 3.590 3.568 0.022 RESID 166 (V): C 176.000 176.000 177.755 -1.755 RESID 166 (V): CA 66.600 66.600 66.693 -0.093 RESID 166 (V): CB 31.500 31.500 31.416 0.084 RESID 166 (V): H 7.640 7.640 7.642 -0.002 RESID 167 (K): N 121.073 121.073 120.568 0.505 RESID 167 (K): HA 3.650 3.650 3.984 -0.334 RESID 167 (K): C 175.100 175.100 178.514 -3.414 RESID 167 (K): CA 60.600 60.600 59.661 0.939 RESID 167 (K): CB 33.000 33.000 32.336 0.664 RESID 167 (K): H 8.717 8.717 7.613 1.104 RESID 168 (E): N 119.578 119.578 118.788 0.790 RESID 168 (E): HA 4.070 4.070 4.133 -0.063 RESID 168 (E): C 175.400 175.400 178.460 -3.060 RESID 168 (E): CA 59.100 59.100 58.853 0.247 RESID 168 (E): CB 29.200 29.200 28.659 0.541 RESID 168 (E): H 8.366 8.366 8.218 0.148 RESID 169 (K): N 118.505 118.505 118.145 0.360 RESID 169 (K): HA 4.170 4.170 4.106 0.064 RESID 169 (K): C 177.100 177.100 177.684 -0.584 RESID 169 (K): CA 57.900 57.900 57.232 0.668 RESID 169 (K): CB 32.100 32.100 31.402 0.698 RESID 169 (K): H 7.873 7.873 7.691 0.182 RESID 170 (Q): N 114.942 114.942 117.255 -2.313 RESID 170 (Q): HA 4.180 4.180 4.268 -0.088 RESID 170 (Q): C 178.500 178.500 177.104 1.396 RESID 170 (Q): CA 55.300 55.300 55.908 -0.608 RESID 170 (Q): CB 27.600 27.600 27.467 0.133 RESID 170 (Q): H 7.674 7.674 7.510 0.164 RESID 171 (N): N 116.214 116.214 119.141 -2.927 RESID 171 (N): HA 4.540 4.540 4.531 0.009 RESID 171 (N): C 180.300 180.300 175.900 4.400 RESID 171 (N): CA 53.900 53.900 55.828 -1.928 RESID 171 (N): CB 38.100 38.100 38.782 -0.682 RESID 171 (N): H 7.720 7.720 7.992 -0.272 RESID 172 (I): N 119.025 119.025 118.532 0.493 RESID 172 (I): HA 4.240 4.240 4.164 0.076 RESID 172 (I): C 178.400 178.400 174.557 3.843 RESID 172 (I): CA 60.300 60.300 61.328 -1.028 RESID 172 (I): CB 38.400 38.400 38.487 -0.087 RESID 172 (I): H 8.267 8.267 7.762 0.505 RESID 173 (E): N 124.603 124.603 119.489 5.114 RESID 173 (E): HA 4.260 4.260 3.840 0.420 RESID 173 (E): C 178.300 178.300 175.849 2.451 RESID 173 (E): CA 56.600 56.600 58.501 -1.901 RESID 173 (E): CB 30.200 30.200 28.404 1.796 RESID 173 (E): H 8.502 8.502 8.085 0.417 RESID 174 (N): N 120.404 120.404 116.358 4.046 RESID 174 (N): HA 4.700 4.700 4.420 0.280 RESID 174 (N): C 178.800 178.800 174.796 4.004 RESID 174 (N): CA 53.400 53.400 54.216 -0.816 RESID 174 (N): CB 38.800 38.800 37.443 1.357 RESID 174 (N): H 8.546 8.546 8.606 -0.060 RESID 175 (G): N 109.651 109.651 105.453 4.198 RESID 175 (G): C 179.500 179.500 174.411 5.089 RESID 175 (G): CA 45.700 45.700 46.263 -0.562 RESID 175 (G): H 8.513 8.513 7.547 0.966 RESID 176 (G): N 108.998 108.998 109.708 -0.710 RESID 176 (G): C 180.500 180.500 174.711 5.789 RESID 176 (G): CA 45.400 45.400 45.853 -0.453 RESID 176 (G): H 8.445 8.445 8.519 -0.074 RESID 177 (E): N 120.799 120.799 120.206 0.593 RESID 177 (E): HA 4.270 4.270 4.245 0.025 RESID 177 (E): C 177.900 177.900 176.196 1.704 RESID 177 (E): CA 56.700 56.700 56.442 0.258 RESID 177 (E): CB 30.200 30.200 29.752 0.448 RESID 177 (E): H 8.353 8.353 8.145 0.208 RESID 178 (K): N 122.519 122.519 122.661 -0.142 RESID 178 (K): HA 4.290 4.290 3.942 0.348 RESID 178 (K): C 177.900 177.900 175.594 2.306 RESID 178 (K): CA 56.500 56.500 57.095 -0.595 RESID 178 (K): CB 32.700 32.700 31.640 1.060 RESID 178 (K): H 8.390 8.390 8.668 -0.278 RESID 179 (K): N 122.058 122.058 120.552 1.506 RESID 179 (K): HA 4.260 4.260 4.294 -0.034 RESID 179 (K): C 178.300 178.300 176.539 1.761 RESID 179 (K): CA 56.500 56.500 56.264 0.235 RESID 179 (K): CB 32.700 32.700 32.948 -0.248 RESID 179 (K): H 8.295 8.295 8.130 0.166 RESID 180 (N): N 119.356 119.356 122.066 -2.710 RESID 180 (N): HA 4.700 4.700 4.782 -0.082 RESID 180 (N): C 179.700 179.700 176.436 3.264 RESID 180 (N): CA 53.200 53.200 52.997 0.203 RESID 180 (N): CB 38.700 38.700 39.593 -0.893 RESID 180 (N): H 8.424 8.424 8.508 -0.084 RESID 181 (N): N 119.561 119.561 121.517 -1.956 RESID 181 (N): HA 4.690 4.690 4.415 0.275 RESID 181 (N): C 179.200 179.200 176.501 2.699 RESID 181 (N): CA 53.300 53.300 55.811 -2.511 RESID 181 (N): CB 38.700 38.700 38.367 0.333 RESID 181 (N): H 8.394 8.394 8.841 -0.448 RESID 182 (K): N 121.540 121.540 119.207 2.333 RESID 182 (K): HA 4.320 4.320 4.173 0.147 RESID 182 (K): C 177.900 177.900 176.981 0.919 RESID 182 (K): CA 56.500 56.500 57.648 -1.148 RESID 182 (K): CB 32.800 32.800 32.394 0.406 RESID 182 (K): H 8.304 8.304 8.140 0.164 RESID 183 (S): N 116.603 116.603 114.721 1.882 RESID 183 (S): HA 4.460 4.460 4.436 0.024 RESID 183 (S): C 180.300 180.300 174.639 5.661 RESID 183 (S): CA 58.700 58.700 59.162 -0.462 RESID 183 (S): CB 63.800 63.800 62.107 1.693 RESID 183 (S): H 8.257 8.257 7.890 0.367 RESID 184 (K): N 123.544 123.544 125.371 -1.827 RESID 184 (K): HA 4.330 4.330 4.118 0.212 RESID 184 (K): C 178.300 178.300 176.834 1.466 RESID 184 (K): CA 56.400 56.400 57.428 -1.028 RESID 184 (K): CB 33.000 33.000 32.652 0.348 RESID 184 (K): H 8.309 8.309 8.026 0.283 RESID 185 (K): N 122.892 122.892 118.432 4.460 RESID 185 (K): HA 4.280 4.280 4.157 0.123 RESID 185 (K): C 178.300 178.300 175.072 3.228 RESID 185 (K): CA 56.300 56.300 56.890 -0.590 RESID 185 (K): CB 33.200 33.200 31.998 1.202 RESID 185 (K): H 8.265 8.265 7.989 0.276 RESID 186 (K): N 123.989 123.989 122.283 1.706 RESID 186 (K): HA 4.290 4.290 4.482 -0.192 RESID 186 (K): C 179.100 179.100 174.251 4.849 RESID 186 (K): CA 56.400 56.400 55.986 0.414 RESID 186 (K): CB 33.100 33.100 32.951 0.149 RESID 186 (K): H 8.357 8.357 8.123 0.234 N HA C CA CB H RESID 23 (I): -0.184 -0.316 2.149 0.220 -0.490 -0.529 RESID 24 (G): 3.896 ----- 5.774 -0.323 ----- 0.102 RESID 25 (L): 0.419 -0.528 -0.234 1.579 -0.386 0.191 RESID 26 (V): 6.387 -0.671 3.099 2.974 -1.698 0.146 RESID 27 (E): 0.247 -0.081 1.110 0.092 -0.028 -0.133 RESID 28 (R): 4.008 0.342 1.659 0.257 2.142 -0.550 RESID 29 (T): 3.531 0.162 5.504 0.284 0.534 0.479 RESID 30 (N): 2.563 0.070 2.970 0.497 0.364 -0.101 RESID 31 (A): 2.895 0.179 -3.394 0.614 0.174 0.511 RESID 32 (A): 1.920 0.158 -4.365 1.622 -1.013 0.025 RESID 33 (L): 3.437 0.293 -1.659 1.695 0.530 0.110 RESID 34 (E): 2.609 -0.049 -1.864 1.130 0.043 -0.114 RESID 35 (S): -0.124 0.045 ----- -0.693 -0.352 -0.142 RESID 36 (S): 2.162 -0.055 0.196 1.492 ----- -0.123 RESID 37 (S): -0.878 0.380 2.421 0.476 -0.282 0.536 RESID 38 (K): 2.496 -0.081 -2.442 1.305 0.185 0.173 RESID 39 (D): 0.099 -0.003 -1.570 1.458 0.021 0.495 RESID 40 (L): -0.064 0.252 -1.269 0.146 -1.072 0.131 RESID 41 (K): 4.519 -0.108 -2.523 1.931 0.541 0.387 RESID 42 (N): 0.473 -0.175 -0.954 1.629 -1.111 0.458 RESID 43 (K): 1.876 0.048 -3.219 1.343 0.939 0.604 RESID 44 (I): 0.524 -0.138 0.097 0.683 -1.079 1.118 RESID 45 (L): 0.839 0.193 -3.205 0.338 0.143 -0.002 RESID 46 (K): 2.410 -0.129 -3.103 1.202 -0.606 0.198 RESID 47 (I): 3.137 -0.088 -2.658 2.215 1.676 0.437 RESID 48 (K): 1.398 -0.334 -3.270 0.230 0.264 0.546 RESID 49 (K): 3.347 0.057 -4.399 1.413 0.947 0.815 RESID 50 (E): 1.689 0.087 -3.131 -0.500 -0.250 0.887 RESID 51 (A): 1.457 0.122 -5.960 -0.007 -0.404 0.496 RESID 52 (T): 1.888 0.322 -2.009 0.677 0.843 1.042 RESID 53 (G): 1.031 ----- 4.212 0.033 ----- -0.114 RESID 54 (K): -1.646 0.084 1.687 1.580 1.101 -0.279 RESID 55 (G): -1.271 ----- 5.711 -0.360 ----- -0.090 RESID 56 (V): 1.458 -0.285 3.935 0.190 -0.799 0.465 RESID 57 (L): 4.555 -0.001 1.732 -0.345 -1.018 -0.132 RESID 58 (F): 1.750 0.397 1.341 1.816 -0.475 -0.273 RESID 59 (E): 0.242 -0.248 1.676 -0.083 0.317 0.692 RESID 60 (A): -0.045 -0.136 -0.694 0.988 1.868 0.409 RESID 61 (F): -2.089 0.504 2.526 -2.620 -0.065 0.674 RESID 62 (T): 1.094 -0.216 5.800 -0.851 -0.174 -0.244 RESID 63 (G): -2.203 ----- 5.505 -0.235 ----- -0.151 RESID 64 (L): ----- -0.184 1.149 1.132 2.464 ----- RESID 65 (K): 4.014 0.462 2.088 -1.521 0.599 -0.206 RESID 66 (T): 7.900 0.290 4.306 -0.680 2.385 0.598 RESID 67 (G): 2.041 ----- 5.047 -1.002 ----- -0.135 RESID 68 (S): 0.839 -0.041 5.391 -0.274 0.180 -0.164 RESID 69 (K): 2.808 -0.081 2.188 0.829 1.377 0.210 RESID 70 (V): 2.743 0.351 2.250 -0.403 2.947 0.493 RESID 71 (T): 2.836 0.467 4.464 -1.521 2.243 0.042 RESID 72 (S): 2.948 0.227 3.772 -1.825 1.130 0.304 RESID 73 (G): 1.182 ----- 5.436 0.635 ----- 0.064 RESID 74 (G): 0.739 ----- 5.353 0.812 ----- 0.858 RESID 75 (L): ----- -0.106 -1.086 3.060 1.239 ----- RESID 76 (A): -2.775 -0.014 -3.780 0.867 -0.260 0.413 RESID 77 (L): 1.534 -0.136 -1.085 1.112 -1.029 0.271 RESID 78 (R): 1.223 0.240 -2.405 0.402 0.955 -0.427 RESID 79 (E): -3.088 -0.196 -2.222 0.682 0.355 0.934 RESID 80 (A): -0.095 -0.131 -4.007 -0.115 -0.228 -0.165 RESID 81 (K): -1.466 -0.200 -2.797 2.183 1.446 0.228 RESID 82 (V): -2.114 -0.323 -0.445 2.466 -0.345 0.812 RESID 83 (Q): 0.260 0.006 -2.251 0.779 0.590 0.469 RESID 84 (A): -1.985 -0.349 -5.408 0.504 0.442 1.065 RESID 85 (I): 3.236 -0.225 -2.298 1.966 1.002 0.644 RESID 86 (V): 5.698 0.080 -3.700 -0.241 0.625 1.130 RESID 87 (E): -0.494 0.099 -4.630 -0.583 -0.926 -0.225 RESID 88 (T): 5.610 0.180 0.898 1.344 -0.655 0.117 RESID 89 (G): 0.567 ----- 2.383 0.467 ----- -0.259 RESID 90 (K): -1.046 -0.052 -3.245 1.411 0.162 0.059 RESID 91 (F): -0.417 0.140 0.553 0.303 0.280 -0.265 RESID 92 (L): -2.901 -0.308 -1.684 -0.082 -1.771 -0.319 RESID 93 (K): 0.588 -0.164 -1.997 0.256 -0.308 0.137 RESID 94 (I): 2.531 0.054 -1.375 0.523 -1.064 -0.097 RESID 95 (I): -0.324 -0.050 0.365 -1.231 -2.150 0.245 RESID 96 (E): -0.714 -0.131 -0.640 -0.602 1.359 -0.356 RESID 97 (E): 1.876 -0.267 -3.153 1.526 0.953 0.201 RESID 98 (E): -2.145 -0.264 -1.996 0.556 -1.250 0.887 RESID 99 (A): -0.927 0.103 -4.271 0.997 -0.066 0.511 RESID 100 (L): -3.007 -0.045 -4.956 -0.313 -0.482 0.285 RESID 101 (K): -0.067 0.096 -2.298 0.044 0.489 0.261 RESID 102 (L): -1.214 0.470 -2.354 -2.821 2.640 -0.202 RESID 103 (K): 2.426 0.013 -1.618 1.010 0.664 -0.014 RESID 104 (E): 0.063 0.356 -1.472 -0.920 0.807 0.490 RESID 105 (T): -1.878 0.344 1.974 -0.897 1.294 0.333 RESID 106 (G): -0.505 ----- 7.468 -0.435 ----- -0.075 RESID 107 (N): -0.298 0.452 2.353 -1.048 1.781 0.783 RESID 108 (S): -8.142 0.202 1.806 -0.218 0.323 0.302 RESID 109 (G): -1.723 ----- 1.857 0.192 ----- 0.510 RESID 110 (Q): 0.098 -0.095 -2.284 0.669 -0.395 0.152 RESID 111 (F): -1.249 0.038 ----- 0.342 -1.368 -1.405 RESID 112 (L): 0.958 0.280 -3.606 -0.021 0.264 -0.593 RESID 113 (A): -0.641 0.226 -6.439 0.037 0.001 0.168 RESID 114 (M): -0.306 0.132 -0.668 2.829 2.933 0.258 RESID 115 (F): 1.160 0.052 0.518 -0.648 -0.485 0.546 RESID 116 (D): 1.069 -0.200 -3.051 1.431 -1.072 0.458 RESID 117 (L): -0.711 0.122 -2.088 -0.158 0.157 0.007 RESID 118 (M): 1.074 -0.134 -0.468 2.455 0.970 0.096 RESID 119 (L): 3.376 -0.418 -2.703 1.661 -0.778 0.938 RESID 120 (E): -1.125 -0.180 -4.346 0.578 -0.074 0.061 RESID 121 (V): 4.795 -0.137 -0.480 1.080 -0.680 0.213 RESID 122 (V): 2.791 -0.168 -1.182 3.008 0.176 1.206 RESID 123 (E): 2.647 -0.168 -3.696 1.226 -0.577 0.103 RESID 124 (S): 2.904 ----- 2.693 2.066 ----- 0.252 RESID 125 (L): -3.916 -0.171 -2.730 -0.843 -0.307 -0.419 RESID 126 (E): 0.939 -0.342 -3.472 0.784 -1.274 0.189 RESID 127 (D): 0.904 -0.064 0.303 0.505 -0.354 -0.032 RESID 128 (V): -8.514 -0.326 4.686 -1.682 -1.086 -0.777 RESID 129 (G): -6.279 ----- 5.877 -0.058 ----- -0.357 RESID 130 (I): -0.255 -0.057 5.860 0.268 -2.357 0.181 RESID 131 (I): -0.723 -0.057 2.015 0.327 3.260 -0.348 RESID 132 (G): -1.904 ----- 4.352 2.087 ----- 0.687 RESID 133 (L): 2.549 -0.283 -1.175 3.631 1.661 -0.533 RESID 134 (K): -2.537 -0.295 -0.578 1.122 0.172 0.827 RESID 135 (A): -1.952 -0.062 -5.114 0.545 0.147 -0.237 RESID 136 (R): -0.866 -0.023 -3.123 0.454 -0.596 -0.033 RESID 137 (V): -1.813 0.178 -1.822 -0.241 0.364 -0.317 RESID 138 (L): 2.037 0.100 -4.269 -0.845 0.511 0.734 RESID 139 (E): 3.118 0.012 -3.101 0.725 -0.011 0.123 RESID 140 (E): -2.529 0.153 -2.108 -1.195 -0.259 0.090 RESID 141 (S): -0.358 0.109 3.858 -1.305 1.363 0.034 RESID 142 (K): 0.199 0.012 -0.996 0.020 -0.533 0.123 RESID 143 (N): -0.769 0.048 4.204 -0.914 -0.077 -0.196 RESID 144 (N): -1.407 -0.121 ----- 0.675 -0.622 -0.260 RESID 145 (P): ----- -0.055 ----- -0.438 0.702 ----- RESID 146 (I): -2.233 -0.443 6.725 -1.138 -3.196 0.275 RESID 147 (N): -5.534 0.004 6.254 -1.308 -2.444 -0.553 RESID 148 (T): -3.927 -0.407 8.348 -1.131 1.583 0.016 RESID 149 (A): -1.211 -0.164 -2.350 2.487 -1.169 -0.296 RESID 150 (E): -3.377 -0.084 -3.848 0.765 -0.142 0.049 RESID 151 (R): 1.145 0.124 ----- 0.068 0.891 -0.621 RESID 152 (L): ----- -0.036 -2.344 0.440 0.299 -0.418 RESID 153 (L): 2.505 0.053 -4.037 0.268 -0.295 1.025 RESID 154 (A): 2.422 0.179 -5.011 0.154 -0.176 -0.268 RESID 155 (A): 1.658 -0.038 -4.182 0.520 -0.797 -0.608 RESID 156 (K): -0.101 -0.166 -1.539 0.997 -1.009 0.962 RESID 157 (A): 1.675 0.057 -5.412 0.011 -0.435 0.118 RESID 158 (Q): 1.677 0.012 -3.206 0.633 -0.680 0.389 RESID 159 (I): -0.251 -0.045 -1.294 1.293 0.600 -0.320 RESID 160 (E): 0.508 -0.138 -3.262 0.733 0.934 0.493 RESID 161 (N): 0.284 -0.052 -0.902 0.933 0.008 0.592 RESID 162 (Q): 0.598 -0.107 -3.025 1.153 -0.148 -0.200 RESID 163 (L): -2.696 0.041 -2.165 -0.483 -1.127 0.322 RESID 164 (K): 3.013 -0.026 -2.890 0.786 0.051 0.284 RESID 165 (V): 0.488 -0.140 -1.444 1.299 -0.185 -0.231 RESID 166 (V): -2.181 0.022 -1.755 -0.093 0.084 -0.002 RESID 167 (K): 0.505 -0.334 -3.414 0.939 0.664 1.104 RESID 168 (E): 0.790 -0.063 -3.060 0.247 0.541 0.148 RESID 169 (K): 0.360 0.064 -0.584 0.668 0.698 0.182 RESID 170 (Q): -2.313 -0.088 1.396 -0.608 0.133 0.164 RESID 171 (N): -2.927 0.009 4.400 -1.928 -0.682 -0.272 RESID 172 (I): 0.493 0.076 3.843 -1.028 -0.087 0.505 RESID 173 (E): 5.114 0.420 2.451 -1.901 1.796 0.417 RESID 174 (N): 4.046 0.280 4.004 -0.816 1.357 -0.060 RESID 175 (G): 4.198 ----- 5.089 -0.562 ----- 0.966 RESID 176 (G): -0.710 ----- 5.789 -0.453 ----- -0.074 RESID 177 (E): 0.593 0.025 1.704 0.258 0.448 0.208 RESID 178 (K): -0.142 0.348 2.306 -0.595 1.060 -0.278 RESID 179 (K): 1.506 -0.034 1.761 0.235 -0.248 0.166 RESID 180 (N): -2.710 -0.082 3.264 0.203 -0.893 -0.084 RESID 181 (N): -1.956 0.275 2.699 -2.511 0.333 -0.448 RESID 182 (K): 2.333 0.147 0.919 -1.148 0.406 0.164 RESID 183 (S): 1.882 0.024 5.661 -0.462 1.693 0.367 RESID 184 (K): -1.827 0.212 1.466 -1.028 0.348 0.283 RESID 185 (K): 4.460 0.123 3.228 -0.590 1.202 0.276 RESID 186 (K): 1.706 -0.192 4.849 0.414 0.149 0.234 DATA CS_STAT_INFO N RMS: 2.566 ppm Count: 160 Average Difference: -0.505 +/- 2.523 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 169 Average Difference: -0.019 +/- 0.231 ppm DATA CS_STAT_INFO C RMS: 3.395 ppm Count: 160 Average Difference: -0.012 +/- 3.406 ppm DATA CS_STAT_INFO CA RMS: 1.177 ppm Count: 165 Average Difference: -0.320 +/- 1.136 ppm DATA CS_STAT_INFO CB RMS: 1.087 ppm Count: 149 Average Difference: -0.139 +/- 1.082 ppm DATA CS_STAT_INFO HN RMS: 0.468 ppm Count: 161 Average Difference: -0.167 +/- 0.439 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 22 (S): HA 4.320 4.320 4.683 -0.363 RESID 22 (S): C 178.300 178.300 174.554 3.746 RESID 22 (S): CA 58.200 58.200 58.093 0.107 RESID 22 (S): CB 63.600 63.600 63.880 -0.280 RESID 23 (I): N 122.504 122.504 116.306 6.198 RESID 23 (I): HA 4.170 4.170 4.383 -0.213 RESID 23 (I): C 178.300 178.300 176.402 1.898 RESID 23 (I): CA 61.600 61.600 60.404 1.196 RESID 23 (I): CB 38.600 38.600 38.615 -0.015 RESID 23 (I): H 8.230 8.230 8.266 -0.036 RESID 24 (G): N 112.967 112.967 107.484 5.483 RESID 24 (G): C 180.700 180.700 174.858 5.842 RESID 24 (G): CA 45.300 45.300 45.598 -0.298 RESID 24 (G): H 8.480 8.480 8.636 -0.156 RESID 25 (L): N 121.844 121.844 122.246 -0.402 RESID 25 (L): HA 4.270 4.270 4.356 -0.086 RESID 25 (L): C 176.900 176.900 177.376 -0.476 RESID 25 (L): CA 56.000 56.000 55.473 0.527 RESID 25 (L): CB 42.400 42.400 42.335 0.065 RESID 25 (L): H 8.053 8.053 7.630 0.423 RESID 26 (V): N 120.966 120.966 113.600 7.366 RESID 26 (V): HA 3.940 3.940 3.845 0.095 RESID 26 (V): C 178.300 178.300 175.534 2.766 RESID 26 (V): CA 63.300 63.300 62.953 0.347 RESID 26 (V): CB 32.400 32.400 30.587 1.813 RESID 26 (V): H 8.164 8.164 8.271 -0.107 RESID 27 (E): N 123.816 123.816 122.103 1.713 RESID 27 (E): HA 4.190 4.190 4.136 0.054 RESID 27 (E): C 177.500 177.500 177.604 -0.104 RESID 27 (E): CA 57.500 57.500 58.263 -0.763 RESID 27 (E): CB 30.000 30.000 30.073 -0.073 RESID 27 (E): H 8.468 8.468 8.474 -0.006 RESID 28 (R): N 121.551 121.551 120.292 1.259 RESID 28 (R): HA 4.300 4.300 4.399 -0.099 RESID 28 (R): C 177.300 177.300 175.965 1.335 RESID 28 (R): CA 57.100 57.100 57.437 -0.337 RESID 28 (R): CB 30.500 30.500 30.646 -0.146 RESID 28 (R): H 8.362 8.362 8.192 0.170 RESID 29 (T): N 115.659 115.659 111.627 4.032 RESID 29 (T): HA 4.230 4.230 4.001 0.229 RESID 29 (T): C 180.200 180.200 174.857 5.343 RESID 29 (T): CA 63.000 63.000 63.810 -0.810 RESID 29 (T): CB 69.600 69.600 67.199 2.401 RESID 29 (T): H 8.116 8.116 8.561 -0.445 RESID 30 (N): N 120.773 120.773 120.373 0.400 RESID 30 (N): HA 4.610 4.610 4.526 0.084 RESID 30 (N): C 178.800 178.800 175.587 3.213 RESID 30 (N): CA 54.000 54.000 53.705 0.295 RESID 30 (N): CB 38.500 38.500 38.260 0.240 RESID 30 (N): H 8.645 8.645 7.941 0.704 RESID 31 (A): N 125.415 125.415 121.408 4.007 RESID 31 (A): HA 4.180 4.180 4.212 -0.032 RESID 31 (A): C 174.900 174.900 177.859 -2.959 RESID 31 (A): CA 55.100 55.100 53.107 1.993 RESID 31 (A): CB 18.500 18.500 18.808 -0.308 RESID 31 (A): H 8.423 8.423 7.964 0.459 RESID 32 (A): N 122.070 122.070 120.082 1.988 RESID 32 (A): HA 4.220 4.220 4.251 -0.031 RESID 32 (A): C 173.500 173.500 177.343 -3.843 RESID 32 (A): CA 55.000 55.000 52.024 2.976 RESID 32 (A): CB 17.900 17.900 19.691 -1.791 RESID 32 (A): H 8.201 8.201 7.402 0.799 RESID 33 (L): N 119.724 119.724 117.521 2.203 RESID 33 (L): HA 4.190 4.190 3.955 0.235 RESID 33 (L): C 175.400 175.400 176.830 -1.430 RESID 33 (L): CA 57.500 57.500 55.405 2.095 RESID 33 (L): CB 41.900 41.900 40.896 1.004 RESID 33 (L): H 8.320 8.320 7.848 0.472 RESID 34 (E): N 121.272 121.272 117.970 3.302 RESID 34 (E): HA 3.980 3.980 4.140 -0.160 RESID 34 (E): C 175.400 175.400 177.854 -2.454 RESID 34 (E): CA 60.000 60.000 58.405 1.595 RESID 34 (E): CB 29.400 29.400 29.195 0.205 RESID 34 (E): H 8.505 8.505 8.729 -0.224 RESID 35 (S): N 114.596 114.596 115.572 -0.976 RESID 35 (S): HA 4.200 4.200 4.222 -0.022 RESID 35 (S): CA 61.800 61.800 61.532 0.267 RESID 35 (S): CB 62.600 62.600 63.126 -0.526 RESID 35 (S): H 8.322 8.322 8.619 -0.297 RESID 36 (S): N 117.044 117.044 114.700 2.344 RESID 36 (S): HA 4.400 4.400 4.522 -0.122 RESID 36 (S): C 177.000 177.000 176.172 0.828 RESID 36 (S): CA 62.400 62.400 60.003 2.397 RESID 36 (S): H 8.100 8.100 7.865 0.235 RESID 37 (S): N 118.600 118.600 118.687 -0.087 RESID 37 (S): HA 4.200 4.200 4.274 -0.074 RESID 37 (S): C 178.800 178.800 176.951 1.849 RESID 37 (S): CA 61.700 61.700 61.166 0.534 RESID 37 (S): CB 62.400 62.400 63.865 -1.465 RESID 37 (S): H 8.488 8.488 7.664 0.824 RESID 38 (K): N 123.694 123.694 119.957 3.737 RESID 38 (K): HA 3.950 3.950 3.946 0.004 RESID 38 (K): C 175.700 175.700 178.053 -2.353 RESID 38 (K): CA 60.000 60.000 59.081 0.919 RESID 38 (K): CB 32.100 32.100 31.894 0.206 RESID 38 (K): H 7.778 7.778 7.887 -0.109 RESID 39 (D): N 119.528 119.528 119.303 0.225 RESID 39 (D): HA 4.430 4.430 4.723 -0.293 RESID 39 (D): C 176.100 176.100 177.433 -1.333 RESID 39 (D): CA 57.300 57.300 55.109 2.191 RESID 39 (D): CB 41.000 41.000 40.721 0.279 RESID 39 (D): H 8.073 8.073 7.882 0.191 RESID 40 (L): N 120.811 120.811 120.259 0.552 RESID 40 (L): HA 4.140 4.140 4.029 0.111 RESID 40 (L): C 176.400 176.400 177.902 -1.502 RESID 40 (L): CA 57.800 57.800 57.054 0.746 RESID 40 (L): CB 40.700 40.700 41.768 -1.068 RESID 40 (L): H 7.913 7.913 7.943 -0.030 RESID 41 (K): N 119.058 119.058 118.376 0.682 RESID 41 (K): HA 3.790 3.790 3.969 -0.179 RESID 41 (K): C 175.100 175.100 179.139 -4.039 RESID 41 (K): CA 60.500 60.500 59.272 1.228 RESID 41 (K): CB 32.000 32.000 32.190 -0.190 RESID 41 (K): H 8.211 8.211 7.524 0.687 RESID 42 (N): N 117.136 117.136 115.949 1.187 RESID 42 (N): HA 4.510 4.510 4.444 0.066 RESID 42 (N): C 176.500 176.500 176.651 -0.151 RESID 42 (N): CA 56.200 56.200 55.231 0.969 RESID 42 (N): CB 38.100 38.100 38.083 0.017 RESID 42 (N): H 7.973 7.973 7.792 0.181 RESID 43 (K): N 122.912 122.912 121.787 1.125 RESID 43 (K): HA 4.090 4.090 3.994 0.096 RESID 43 (K): C 175.500 175.500 178.239 -2.739 RESID 43 (K): CA 59.700 59.700 58.895 0.805 RESID 43 (K): CB 32.500 32.500 31.761 0.739 RESID 43 (K): H 8.381 8.381 7.403 0.978 RESID 44 (I): N 120.306 120.306 118.968 1.338 RESID 44 (I): HA 3.570 3.570 3.704 -0.134 RESID 44 (I): C 177.200 177.200 177.120 0.080 RESID 44 (I): CA 64.900 64.900 64.252 0.648 RESID 44 (I): CB 36.500 36.500 37.373 -0.873 RESID 44 (I): H 8.677 8.677 7.537 1.140 RESID 45 (L): N 119.402 119.402 118.546 0.856 RESID 45 (L): HA 4.000 4.000 4.098 -0.098 RESID 45 (L): C 175.100 175.100 177.926 -2.826 RESID 45 (L): CA 58.300 58.300 58.108 0.192 RESID 45 (L): CB 41.400 41.400 41.307 0.093 RESID 45 (L): H 7.693 7.693 8.084 -0.391 RESID 46 (K): N 121.303 121.303 118.068 3.235 RESID 46 (K): HA 4.010 4.010 4.207 -0.197 RESID 46 (K): C 175.600 175.600 178.573 -2.973 RESID 46 (K): CA 60.100 60.100 58.550 1.550 RESID 46 (K): CB 32.300 32.300 33.388 -1.088 RESID 46 (K): H 7.788 7.788 8.162 -0.374 RESID 47 (I): N 122.699 122.699 119.908 2.791 RESID 47 (I): HA 3.740 3.740 3.753 -0.013 RESID 47 (I): C 175.500 175.500 178.233 -2.733 RESID 47 (I): CA 65.300 65.300 63.438 1.862 RESID 47 (I): CB 38.500 38.500 37.161 1.339 RESID 47 (I): H 8.503 8.503 7.262 1.241 RESID 48 (K): N 121.252 121.252 118.854 2.398 RESID 48 (K): HA 3.950 3.950 3.695 0.255 RESID 48 (K): C 175.600 175.600 178.375 -2.775 RESID 48 (K): CA 60.200 60.200 59.497 0.703 RESID 48 (K): CB 32.500 32.500 31.517 0.983 RESID 48 (K): H 8.570 8.570 7.748 0.822 RESID 49 (K): N 121.564 121.564 120.326 1.238 RESID 49 (K): HA 4.100 4.100 4.034 0.066 RESID 49 (K): C 174.700 174.700 179.154 -4.454 RESID 49 (K): CA 60.000 60.000 58.903 1.097 RESID 49 (K): CB 32.500 32.500 32.075 0.425 RESID 49 (K): H 8.409 8.409 7.792 0.617 RESID 50 (E): N 121.252 121.252 118.928 2.324 RESID 50 (E): HA 4.080 4.080 3.985 0.095 RESID 50 (E): C 175.400 175.400 178.271 -2.871 RESID 50 (E): CA 59.100 59.100 59.366 -0.266 RESID 50 (E): CB 29.200 29.200 28.826 0.374 RESID 50 (E): H 8.557 8.557 8.441 0.116 RESID 51 (A): N 121.972 121.972 120.514 1.458 RESID 51 (A): HA 4.240 4.240 4.113 0.127 RESID 51 (A): C 174.200 174.200 179.467 -5.267 RESID 51 (A): CA 55.000 55.000 54.564 0.436 RESID 51 (A): CB 18.000 18.000 18.211 -0.211 RESID 51 (A): H 8.239 8.239 7.743 0.496 RESID 52 (T): N 115.980 115.980 116.467 -0.487 RESID 52 (T): HA 4.550 4.550 4.393 0.157 RESID 52 (T): C 175.600 175.600 177.563 -1.963 RESID 52 (T): CA 66.000 66.000 66.919 -0.919 RESID 52 (T): CB 69.100 69.100 68.714 0.386 RESID 52 (T): H 8.881 8.881 8.131 0.750 RESID 53 (G): N 111.090 111.090 110.099 0.991 RESID 53 (G): C 179.900 179.900 175.082 4.818 RESID 53 (G): CA 46.700 46.700 46.396 0.304 RESID 53 (G): H 8.126 8.126 7.795 0.331 RESID 54 (K): N 119.314 119.314 120.026 -0.712 RESID 54 (K): HA 4.420 4.420 4.254 0.166 RESID 54 (K): C 178.100 178.100 177.241 0.859 RESID 54 (K): CA 56.300 56.300 55.574 0.726 RESID 54 (K): CB 33.100 33.100 31.507 1.593 RESID 54 (K): H 7.472 7.472 7.369 0.103 RESID 55 (G): N 106.781 106.781 106.995 -0.214 RESID 55 (G): C 180.500 180.500 174.542 5.958 RESID 55 (G): CA 45.400 45.400 45.369 0.031 RESID 55 (G): H 7.823 7.823 7.603 0.220 RESID 56 (V): N 120.628 120.628 121.026 -0.398 RESID 56 (V): HA 3.680 3.680 4.212 -0.532 RESID 56 (V): C 179.600 179.600 175.393 4.207 RESID 56 (V): CA 63.300 63.300 61.944 1.356 RESID 56 (V): CB 31.700 31.700 32.888 -1.188 RESID 56 (V): H 7.673 7.673 7.426 0.247 RESID 57 (L): N 127.895 127.895 124.549 3.346 RESID 57 (L): HA 4.570 4.570 4.626 -0.056 RESID 57 (L): C 178.100 178.100 176.327 1.773 RESID 57 (L): CA 53.600 53.600 54.191 -0.591 RESID 57 (L): CB 42.500 42.500 43.064 -0.564 RESID 57 (L): H 8.155 8.155 8.441 -0.286 RESID 58 (F): N 122.287 122.287 117.784 4.503 RESID 58 (F): HA 4.250 4.250 4.515 -0.265 RESID 58 (F): C 178.000 178.000 175.134 2.866 RESID 58 (F): CA 60.100 60.100 57.400 2.700 RESID 58 (F): CB 39.200 39.200 39.593 -0.393 RESID 58 (F): H 8.538 8.538 7.771 0.767 RESID 59 (E): N 120.158 120.158 120.833 -0.675 RESID 59 (E): HA 4.220 4.220 3.842 0.378 RESID 59 (E): C 178.600 178.600 177.053 1.547 RESID 59 (E): CA 57.000 57.000 56.925 0.076 RESID 59 (E): CB 30.000 30.000 29.087 0.913 RESID 59 (E): H 8.702 8.702 7.702 1.000 RESID 60 (A): N 123.507 123.507 120.015 3.492 RESID 60 (A): HA 4.250 4.250 4.233 0.017 RESID 60 (A): C 177.000 177.000 178.276 -1.276 RESID 60 (A): CA 52.700 52.700 53.836 -1.136 RESID 60 (A): CB 19.100 19.100 18.389 0.711 RESID 60 (A): H 8.082 8.082 7.678 0.404 RESID 61 (F): N 117.838 117.838 113.447 4.391 RESID 61 (F): HA 4.650 4.650 3.996 0.654 RESID 61 (F): C 178.700 178.700 175.847 2.853 RESID 61 (F): CA 58.000 58.000 60.710 -2.710 RESID 61 (F): CB 39.400 39.400 37.519 1.881 RESID 61 (F): H 8.020 8.020 7.582 0.438 RESID 62 (T): N 113.512 113.512 109.734 3.778 RESID 62 (T): HA 4.330 4.330 4.496 -0.166 RESID 62 (T): C 179.600 179.600 175.140 4.460 RESID 62 (T): CA 61.800 61.800 60.612 1.188 RESID 62 (T): CB 70.000 70.000 70.342 -0.342 RESID 62 (T): H 7.897 7.897 8.145 -0.248 RESID 63 (G): N 111.512 111.512 108.957 2.555 RESID 63 (G): C 180.400 180.400 174.913 5.487 RESID 63 (G): CA 45.500 45.500 45.908 -0.408 RESID 63 (G): H 8.467 8.467 8.800 -0.333 RESID 64 (L): HA 4.320 4.320 4.658 -0.338 RESID 64 (L): C 177.900 177.900 176.195 1.705 RESID 64 (L): CA 55.300 55.300 53.558 1.742 RESID 64 (L): CB 42.400 42.400 40.164 2.236 RESID 65 (K): N 121.435 121.435 116.749 4.686 RESID 65 (K): HA 4.380 4.380 3.888 0.492 RESID 65 (K): C 177.900 177.900 175.536 2.364 RESID 65 (K): CA 56.500 56.500 57.421 -0.921 RESID 65 (K): CB 32.700 32.700 31.075 1.625 RESID 65 (K): H 8.349 8.349 8.126 0.223 RESID 66 (T): N 114.569 114.569 109.090 5.479 RESID 66 (T): HA 4.280 4.280 4.044 0.236 RESID 66 (T): C 179.700 179.700 176.357 3.343 RESID 66 (T): CA 62.300 62.300 63.709 -1.409 RESID 66 (T): CB 69.900 69.900 67.927 1.973 RESID 66 (T): H 8.030 8.030 7.711 0.319 RESID 67 (G): N 110.147 110.147 108.082 2.065 RESID 67 (G): C 180.400 180.400 175.872 4.528 RESID 67 (G): CA 45.600 45.600 47.057 -1.457 RESID 67 (G): H 7.927 7.927 8.741 -0.814 RESID 68 (S): N 115.744 115.744 116.146 -0.402 RESID 68 (S): HA 4.440 4.440 4.195 0.245 RESID 68 (S): C 180.100 180.100 175.846 4.254 RESID 68 (S): CA 58.700 58.700 60.407 -1.707 RESID 68 (S): CB 63.900 63.900 62.779 1.121 RESID 68 (S): H 8.163 8.163 7.743 0.420 RESID 69 (K): N 123.051 123.051 121.418 1.633 RESID 69 (K): HA 4.370 4.370 4.120 0.250 RESID 69 (K): C 178.200 178.200 176.445 1.755 RESID 69 (K): CA 56.300 56.300 58.276 -1.976 RESID 69 (K): CB 33.000 33.000 33.247 -0.247 RESID 69 (K): H 8.420 8.420 7.710 0.710 RESID 70 (V): N 121.188 121.188 115.702 5.486 RESID 70 (V): HA 4.170 4.170 4.238 -0.068 RESID 70 (V): C 178.300 178.300 175.033 3.267 RESID 70 (V): CA 62.400 62.400 61.254 1.146 RESID 70 (V): CB 32.700 32.700 32.932 -0.232 RESID 70 (V): H 8.172 8.172 7.566 0.606 RESID 71 (T): N 117.844 117.844 120.379 -2.535 RESID 71 (T): HA 4.430 4.430 4.410 0.020 RESID 71 (T): C 180.000 180.000 175.703 4.297 RESID 71 (T): CA 61.800 61.800 64.342 -2.542 RESID 71 (T): CB 69.900 69.900 68.907 0.993 RESID 71 (T): H 8.245 8.245 8.580 -0.335 RESID 72 (S): N 118.082 118.082 116.514 1.568 RESID 72 (S): HA 4.470 4.470 4.252 0.218 RESID 72 (S): C 179.700 179.700 176.661 3.039 RESID 72 (S): CA 58.900 58.900 60.990 -2.090 RESID 72 (S): CB 63.900 63.900 62.576 1.324 RESID 72 (S): H 8.371 8.371 8.047 0.324 RESID 73 (G): N 110.521 110.521 109.194 1.327 RESID 73 (G): C 179.900 179.900 176.299 3.601 RESID 73 (G): CA 45.900 45.900 45.960 -0.060 RESID 73 (G): H 8.491 8.491 8.497 -0.006 RESID 74 (G): N 108.714 108.714 110.577 -1.863 RESID 74 (G): C 180.500 180.500 176.121 4.379 RESID 74 (G): CA 45.400 45.400 46.711 -1.311 RESID 74 (G): H 8.280 8.280 7.427 0.853 RESID 75 (L): HA 4.280 4.280 4.009 0.271 RESID 75 (L): C 176.800 176.800 179.321 -2.521 RESID 75 (L): CA 58.100 58.100 57.603 0.497 RESID 75 (L): CB 41.800 41.800 41.667 0.133 RESID 76 (A): N 119.596 119.596 120.160 -0.564 RESID 76 (A): HA 4.210 4.210 4.125 0.085 RESID 76 (A): C 174.200 174.200 179.195 -4.995 RESID 76 (A): CA 55.000 55.000 54.158 0.842 RESID 76 (A): CB 18.500 18.500 18.823 -0.323 RESID 76 (A): H 8.335 8.335 7.396 0.939 RESID 77 (L): N 119.937 119.937 121.543 -1.606 RESID 77 (L): HA 4.030 4.030 4.022 0.008 RESID 77 (L): C 177.100 177.100 178.504 -1.404 RESID 77 (L): CA 57.800 57.800 57.992 -0.192 RESID 77 (L): CB 41.500 41.500 41.914 -0.414 RESID 77 (L): H 7.672 7.672 8.226 -0.554 RESID 78 (R): N 119.483 119.483 118.418 1.065 RESID 78 (R): HA 4.270 4.270 3.872 0.398 RESID 78 (R): C 175.900 175.900 178.248 -2.348 RESID 78 (R): CA 59.900 59.900 59.303 0.598 RESID 78 (R): CB 31.000 31.000 29.221 1.780 RESID 78 (R): H 7.530 7.530 8.265 -0.735 RESID 79 (E): N 116.785 116.785 119.836 -3.051 RESID 79 (E): HA 3.930 3.930 4.118 -0.188 RESID 79 (E): C 175.600 175.600 178.062 -2.462 RESID 79 (E): CA 59.800 59.800 58.792 1.008 RESID 79 (E): CB 29.900 29.900 29.539 0.361 RESID 79 (E): H 8.658 8.658 7.940 0.718 RESID 80 (A): N 122.085 122.085 121.254 0.831 RESID 80 (A): HA 4.180 4.180 4.426 -0.246 RESID 80 (A): C 175.400 175.400 179.348 -3.948 RESID 80 (A): CA 55.000 55.000 54.434 0.566 RESID 80 (A): CB 18.300 18.300 18.635 -0.335 RESID 80 (A): H 7.815 7.815 8.262 -0.447 RESID 81 (K): N 116.005 116.005 118.643 -2.638 RESID 81 (K): HA 3.840 3.840 4.077 -0.237 RESID 81 (K): C 176.000 176.000 178.741 -2.741 RESID 81 (K): CA 61.400 61.400 59.173 2.227 RESID 81 (K): CB 33.600 33.600 32.527 1.073 RESID 81 (K): H 8.123 8.123 7.426 0.697 RESID 82 (V): N 116.948 116.948 119.712 -2.764 RESID 82 (V): HA 3.430 3.430 3.870 -0.440 RESID 82 (V): C 177.000 177.000 177.032 -0.032 RESID 82 (V): CA 68.400 68.400 64.118 4.282 RESID 82 (V): CB 31.500 31.500 32.108 -0.608 RESID 82 (V): H 8.069 8.069 7.424 0.645 RESID 83 (Q): N 118.325 118.325 118.957 -0.632 RESID 83 (Q): HA 3.960 3.960 3.873 0.087 RESID 83 (Q): C 175.800 175.800 177.951 -2.151 RESID 83 (Q): CA 59.200 59.200 58.765 0.435 RESID 83 (Q): CB 28.500 28.500 28.057 0.443 RESID 83 (Q): H 8.398 8.398 7.723 0.675 RESID 84 (A): N 120.436 120.436 121.659 -1.223 RESID 84 (A): HA 3.750 3.750 3.991 -0.241 RESID 84 (A): C 174.100 174.100 179.623 -5.523 RESID 84 (A): CA 55.400 55.400 54.943 0.458 RESID 84 (A): CB 18.500 18.500 17.999 0.501 RESID 84 (A): H 8.527 8.527 7.466 1.061 RESID 85 (I): N 122.678 122.678 118.367 4.311 RESID 85 (I): HA 3.450 3.450 3.633 -0.183 RESID 85 (I): C 176.100 176.100 178.275 -2.175 RESID 85 (I): CA 66.700 66.700 64.551 2.149 RESID 85 (I): CB 38.400 38.400 37.398 1.002 RESID 85 (I): H 8.470 8.470 7.912 0.558 RESID 86 (V): N 124.347 124.347 117.667 6.680 RESID 86 (V): HA 3.680 3.680 3.602 0.078 RESID 86 (V): C 174.500 174.500 178.328 -3.828 RESID 86 (V): CA 66.900 66.900 66.401 0.499 RESID 86 (V): CB 31.600 31.600 30.329 1.271 RESID 86 (V): H 8.801 8.801 7.548 1.253 RESID 87 (E): N 117.844 117.844 117.345 0.499 RESID 87 (E): HA 4.250 4.250 4.153 0.097 RESID 87 (E): C 174.500 174.500 178.872 -4.372 RESID 87 (E): CA 58.700 58.700 59.239 -0.539 RESID 87 (E): CB 28.300 28.300 29.009 -0.709 RESID 87 (E): H 8.242 8.242 8.249 -0.007 RESID 88 (T): N 118.937 118.937 111.696 7.241 RESID 88 (T): HA 4.300 4.300 4.317 -0.017 RESID 88 (T): C 177.800 177.800 176.689 1.111 RESID 88 (T): CA 67.600 67.600 64.829 2.772 RESID 88 (T): CB 67.800 67.800 68.589 -0.789 RESID 88 (T): H 8.301 8.301 7.728 0.573 RESID 89 (G): N 109.651 109.651 110.716 -1.065 RESID 89 (G): C 178.500 178.500 175.621 2.879 RESID 89 (G): CA 47.500 47.500 46.944 0.556 RESID 89 (G): H 8.510 8.510 8.076 0.434 RESID 90 (K): N 120.353 120.353 120.182 0.171 RESID 90 (K): HA 4.090 4.090 4.229 -0.139 RESID 90 (K): C 175.400 175.400 179.139 -3.739 RESID 90 (K): CA 60.000 60.000 58.247 1.753 RESID 90 (K): CB 32.300 32.300 32.508 -0.208 RESID 90 (K): H 7.357 7.357 7.461 -0.104 RESID 91 (F): N 120.335 120.335 121.632 -1.297 RESID 91 (F): HA 4.420 4.420 4.233 0.187 RESID 91 (F): C 177.900 177.900 176.644 1.256 RESID 91 (F): CA 60.900 60.900 60.570 0.330 RESID 91 (F): CB 39.900 39.900 39.245 0.655 RESID 91 (F): H 7.322 7.322 7.642 -0.320 RESID 92 (L): N 118.312 118.312 117.225 1.087 RESID 92 (L): HA 3.720 3.720 4.067 -0.347 RESID 92 (L): C 176.300 176.300 177.703 -1.403 RESID 92 (L): CA 57.700 57.700 58.018 -0.318 RESID 92 (L): CB 40.400 40.400 41.108 -0.708 RESID 92 (L): H 8.477 8.477 7.890 0.587 RESID 93 (K): N 118.505 118.505 118.835 -0.330 RESID 93 (K): HA 4.100 4.100 4.158 -0.058 RESID 93 (K): C 176.400 176.400 178.018 -1.618 RESID 93 (K): CA 58.800 58.800 58.341 0.459 RESID 93 (K): CB 31.800 31.800 32.439 -0.639 RESID 93 (K): H 7.548 7.548 7.581 -0.033 RESID 94 (I): N 121.209 121.209 117.959 3.250 RESID 94 (I): HA 3.810 3.810 4.010 -0.200 RESID 94 (I): C 176.300 176.300 177.383 -1.083 RESID 94 (I): CA 64.500 64.500 63.690 0.810 RESID 94 (I): CB 36.900 36.900 38.166 -1.266 RESID 94 (I): H 7.177 7.177 7.025 0.152 RESID 95 (I): N 119.493 119.493 119.143 0.350 RESID 95 (I): HA 3.460 3.460 3.578 -0.118 RESID 95 (I): C 177.900 177.900 177.278 0.622 RESID 95 (I): CA 63.500 63.500 64.367 -0.867 RESID 95 (I): CB 35.200 35.200 37.855 -2.655 RESID 95 (I): H 7.468 7.468 7.248 0.220 RESID 96 (E): N 118.928 118.928 120.828 -1.900 RESID 96 (E): HA 3.800 3.800 3.857 -0.057 RESID 96 (E): C 177.800 177.800 178.427 -0.627 RESID 96 (E): CA 59.600 59.600 59.931 -0.331 RESID 96 (E): CB 30.200 30.200 29.576 0.624 RESID 96 (E): H 7.665 7.665 7.874 -0.209 RESID 97 (E): N 117.358 117.358 116.452 0.906 RESID 97 (E): HA 3.910 3.910 4.171 -0.261 RESID 97 (E): C 174.400 174.400 178.429 -4.029 RESID 97 (E): CA 59.700 59.700 58.518 1.182 RESID 97 (E): CB 29.900 29.900 29.151 0.749 RESID 97 (E): H 8.153 8.153 7.855 0.298 RESID 98 (E): N 117.859 117.859 119.789 -1.930 RESID 98 (E): HA 4.010 4.010 4.164 -0.154 RESID 98 (E): C 175.800 175.800 178.793 -2.993 RESID 98 (E): CA 58.500 58.500 58.345 0.155 RESID 98 (E): CB 29.200 29.200 29.544 -0.344 RESID 98 (E): H 8.635 8.635 7.417 1.218 RESID 99 (A): N 122.185 122.185 122.973 -0.788 RESID 99 (A): HA 4.010 4.010 4.047 -0.037 RESID 99 (A): C 175.100 175.100 179.000 -3.900 RESID 99 (A): CA 55.900 55.900 54.877 1.023 RESID 99 (A): CB 18.500 18.500 18.501 -0.001 RESID 99 (A): H 8.863 8.863 8.252 0.611 RESID 100 (L): N 115.150 115.150 119.166 -4.016 RESID 100 (L): HA 4.030 4.030 4.005 0.025 RESID 100 (L): C 173.900 173.900 178.439 -4.539 RESID 100 (L): CA 57.700 57.700 57.947 -0.247 RESID 100 (L): CB 41.500 41.500 41.929 -0.429 RESID 100 (L): H 8.108 8.108 7.647 0.461 RESID 101 (K): N 119.647 119.647 118.316 1.331 RESID 101 (K): HA 4.130 4.130 4.089 0.041 RESID 101 (K): C 176.200 176.200 178.585 -2.385 RESID 101 (K): CA 59.200 59.200 58.645 0.555 RESID 101 (K): CB 32.800 32.800 32.874 -0.074 RESID 101 (K): H 7.636 7.636 7.719 -0.083 RESID 102 (L): N 117.240 117.240 120.375 -3.135 RESID 102 (L): HA 4.470 4.470 4.041 0.429 RESID 102 (L): C 176.500 176.500 178.829 -2.329 RESID 102 (L): CA 54.300 54.300 57.459 -3.159 RESID 102 (L): CB 43.500 43.500 40.625 2.875 RESID 102 (L): H 7.446 7.446 7.570 -0.124 RESID 103 (K): N 122.129 122.129 117.168 4.961 RESID 103 (K): HA 4.010 4.010 4.120 -0.111 RESID 103 (K): C 177.100 177.100 178.377 -1.277 RESID 103 (K): CA 60.600 60.600 58.965 1.635 RESID 103 (K): CB 32.900 32.900 31.874 1.026 RESID 103 (K): H 7.610 7.610 7.777 -0.167 RESID 104 (E): N 115.818 115.818 116.532 -0.714 RESID 104 (E): HA 4.510 4.510 4.333 0.177 RESID 104 (E): C 177.000 177.000 177.721 -0.721 RESID 104 (E): CA 57.700 57.700 57.862 -0.162 RESID 104 (E): CB 30.200 30.200 30.208 -0.008 RESID 104 (E): H 8.715 8.715 8.129 0.586 RESID 105 (T): N 108.241 108.241 110.969 -2.728 RESID 105 (T): HA 4.500 4.500 4.211 0.289 RESID 105 (T): C 178.700 178.700 176.396 2.304 RESID 105 (T): CA 62.100 62.100 62.985 -0.885 RESID 105 (T): CB 70.500 70.500 69.587 0.913 RESID 105 (T): H 7.742 7.742 7.700 0.042 RESID 106 (G): N 111.035 111.035 112.333 -1.298 RESID 106 (G): C 181.400 181.400 174.136 7.264 RESID 106 (G): CA 45.700 45.700 45.764 -0.064 RESID 106 (G): H 8.763 8.763 8.504 0.259 RESID 107 (N): N 119.034 119.034 119.305 -0.271 RESID 107 (N): HA 5.140 5.140 4.768 0.372 RESID 107 (N): C 179.200 179.200 176.369 2.831 RESID 107 (N): CA 51.500 51.500 52.827 -1.327 RESID 107 (N): CB 40.500 40.500 39.423 1.077 RESID 107 (N): H 8.335 8.335 7.700 0.635 RESID 108 (S): N 116.036 116.036 122.440 -6.404 RESID 108 (S): HA 4.470 4.470 4.289 0.181 RESID 108 (S): C 178.600 178.600 176.328 2.272 RESID 108 (S): CA 61.600 61.600 61.641 -0.041 RESID 108 (S): CB 63.200 63.200 62.941 0.259 RESID 108 (S): H 8.764 8.764 8.379 0.385 RESID 109 (G): N 107.511 107.511 109.978 -2.467 RESID 109 (G): C 177.800 177.800 176.176 1.624 RESID 109 (G): CA 47.200 47.200 46.885 0.316 RESID 109 (G): H 8.506 8.506 8.356 0.150 RESID 110 (Q): N 121.225 121.225 121.491 -0.266 RESID 110 (Q): HA 4.080 4.080 4.135 -0.055 RESID 110 (Q): C 176.100 176.100 178.505 -2.405 RESID 110 (Q): CA 58.500 58.500 58.040 0.460 RESID 110 (Q): CB 28.300 28.300 28.451 -0.151 RESID 110 (Q): H 7.829 7.829 7.917 -0.088 RESID 111 (F): N 118.777 118.777 120.329 -1.552 RESID 111 (F): HA 4.350 4.350 4.301 0.049 RESID 111 (F): CA 61.800 61.800 61.742 0.058 RESID 111 (F): CB 38.000 38.000 39.005 -1.005 RESID 111 (F): H 7.113 7.113 8.108 -0.995 RESID 112 (L): N 121.001 121.001 120.040 0.961 RESID 112 (L): HA 4.290 4.290 3.929 0.361 RESID 112 (L): C 175.200 175.200 178.891 -3.691 RESID 112 (L): CA 58.200 58.200 58.495 -0.294 RESID 112 (L): CB 41.900 41.900 41.613 0.287 RESID 112 (L): H 8.348 8.348 8.873 -0.525 RESID 113 (A): N 120.650 120.650 120.868 -0.218 RESID 113 (A): HA 4.280 4.280 4.082 0.198 RESID 113 (A): C 173.200 173.200 179.741 -6.541 RESID 113 (A): CA 55.000 55.000 55.126 -0.126 RESID 113 (A): CB 18.300 18.300 18.370 -0.070 RESID 113 (A): H 7.832 7.832 7.605 0.227 RESID 114 (M): N 118.322 118.322 118.486 -0.164 RESID 114 (M): HA 4.300 4.300 4.216 0.084 RESID 114 (M): C 177.200 177.200 177.856 -0.656 RESID 114 (M): CA 60.300 60.300 57.395 2.905 RESID 114 (M): CB 34.400 34.400 31.509 2.891 RESID 114 (M): H 7.857 7.857 7.468 0.389 RESID 115 (F): N 121.178 121.178 120.417 0.761 RESID 115 (F): HA 4.160 4.160 4.090 0.070 RESID 115 (F): C 178.100 178.100 177.522 0.578 RESID 115 (F): CA 61.600 61.600 62.517 -0.917 RESID 115 (F): CB 38.600 38.600 38.990 -0.390 RESID 115 (F): H 8.490 8.490 7.974 0.516 RESID 116 (D): N 119.505 119.505 118.726 0.779 RESID 116 (D): HA 4.210 4.210 4.473 -0.263 RESID 116 (D): C 175.200 175.200 178.226 -3.026 RESID 116 (D): CA 57.700 57.700 56.268 1.432 RESID 116 (D): CB 40.100 40.100 40.907 -0.807 RESID 116 (D): H 8.412 8.412 7.965 0.447 RESID 117 (L): N 120.546 120.546 120.767 -0.221 RESID 117 (L): HA 4.200 4.200 4.512 -0.312 RESID 117 (L): C 175.800 175.800 178.211 -2.411 RESID 117 (L): CA 57.800 57.800 57.136 0.664 RESID 117 (L): CB 42.200 42.200 42.509 -0.309 RESID 117 (L): H 7.696 7.696 7.080 0.616 RESID 118 (M): N 118.941 118.941 118.515 0.426 RESID 118 (M): HA 4.000 4.000 4.143 -0.143 RESID 118 (M): C 177.000 177.000 178.392 -1.392 RESID 118 (M): CA 60.400 60.400 59.058 1.342 RESID 118 (M): CB 33.400 33.400 32.791 0.609 RESID 118 (M): H 8.158 8.158 8.205 -0.047 RESID 119 (L): N 118.854 118.854 116.603 2.251 RESID 119 (L): HA 3.770 3.770 4.047 -0.277 RESID 119 (L): C 176.000 176.000 179.115 -3.115 RESID 119 (L): CA 57.600 57.600 56.626 0.974 RESID 119 (L): CB 40.900 40.900 41.227 -0.327 RESID 119 (L): H 8.329 8.329 7.429 0.900 RESID 120 (E): N 119.980 119.980 120.940 -0.960 RESID 120 (E): HA 4.060 4.060 4.040 0.020 RESID 120 (E): C 174.400 174.400 178.876 -4.476 RESID 120 (E): CA 59.500 59.500 59.524 -0.024 RESID 120 (E): CB 29.500 29.500 29.695 -0.195 RESID 120 (E): H 7.829 7.829 7.696 0.133 RESID 121 (V): N 119.691 119.691 116.036 3.655 RESID 121 (V): HA 3.560 3.560 3.727 -0.167 RESID 121 (V): C 176.500 176.500 177.359 -0.859 RESID 121 (V): CA 66.700 66.700 66.222 0.478 RESID 121 (V): CB 30.900 30.900 31.585 -0.685 RESID 121 (V): H 7.839 7.839 7.351 0.488 RESID 122 (V): N 118.770 118.770 111.547 7.223 RESID 122 (V): HA 3.670 3.670 3.908 -0.238 RESID 122 (V): C 175.600 175.600 176.455 -0.855 RESID 122 (V): CA 66.700 66.700 63.593 3.107 RESID 122 (V): CB 31.300 31.300 31.496 -0.196 RESID 122 (V): H 8.232 8.232 7.394 0.838 RESID 123 (E): N 122.341 122.341 119.623 2.718 RESID 123 (E): HA 4.270 4.270 4.231 0.039 RESID 123 (E): C 175.000 175.000 178.561 -3.561 RESID 123 (E): CA 59.700 59.700 58.292 1.407 RESID 123 (E): CB 29.600 29.600 30.384 -0.784 RESID 123 (E): H 8.528 8.528 7.452 1.076 RESID 124 (S): N 117.898 117.898 115.945 1.953 RESID 124 (S): C 178.600 178.600 176.056 2.544 RESID 124 (S): CA 62.500 62.500 61.162 1.338 RESID 124 (S): H 7.972 7.972 8.139 -0.167 RESID 125 (L): N 118.743 118.743 120.966 -2.223 RESID 125 (L): HA 4.040 4.040 4.196 -0.155 RESID 125 (L): C 175.700 175.700 177.774 -2.074 RESID 125 (L): CA 56.300 56.300 54.927 1.373 RESID 125 (L): CB 40.900 40.900 40.157 0.743 RESID 125 (L): H 7.502 7.502 8.086 -0.584 RESID 126 (E): N 120.422 120.422 121.491 -1.069 RESID 126 (E): HA 3.910 3.910 3.934 -0.024 RESID 126 (E): C 174.900 174.900 178.232 -3.332 RESID 126 (E): CA 59.500 59.500 59.214 0.286 RESID 126 (E): CB 27.800 27.800 29.341 -1.541 RESID 126 (E): H 8.044 8.044 7.693 0.351 RESID 127 (D): N 119.062 119.062 119.363 -0.301 RESID 127 (D): HA 4.420 4.420 4.416 0.004 RESID 127 (D): C 177.500 177.500 177.672 -0.172 RESID 127 (D): CA 56.400 56.400 56.858 -0.457 RESID 127 (D): CB 40.900 40.900 40.710 0.190 RESID 127 (D): H 7.633 7.633 7.776 -0.143 RESID 128 (V): N 107.545 107.545 113.730 -6.185 RESID 128 (V): HA 4.080 4.080 4.156 -0.076 RESID 128 (V): C 180.900 180.900 176.476 4.424 RESID 128 (V): CA 59.200 59.200 61.607 -2.407 RESID 128 (V): CB 30.500 30.500 30.811 -0.311 RESID 128 (V): H 7.100 7.100 7.488 -0.388 RESID 129 (G): N 102.870 102.870 109.474 -6.604 RESID 129 (G): C 180.100 180.100 174.346 5.754 RESID 129 (G): CA 46.100 46.100 45.619 0.481 RESID 129 (G): H 7.375 7.375 7.559 -0.184 RESID 130 (I): N 122.396 122.396 120.253 2.143 RESID 130 (I): HA 4.250 4.250 4.008 0.242 RESID 130 (I): C 180.500 180.500 176.161 4.339 RESID 130 (I): CA 61.000 61.000 61.999 -0.999 RESID 130 (I): CB 36.300 36.300 38.934 -2.634 RESID 130 (I): H 7.527 7.527 7.440 0.087 RESID 131 (I): N 122.963 122.963 125.593 -2.630 RESID 131 (I): HA 4.520 4.520 4.481 0.039 RESID 131 (I): C 177.300 177.300 175.352 1.948 RESID 131 (I): CA 60.000 60.000 60.331 -0.331 RESID 131 (I): CB 40.600 40.600 37.948 2.652 RESID 131 (I): H 7.991 7.991 7.942 0.049 RESID 132 (G): N 110.999 110.999 110.562 0.437 RESID 132 (G): C 179.600 179.600 175.107 4.493 RESID 132 (G): CA 46.000 46.000 44.006 1.994 RESID 132 (G): H 8.993 8.993 8.175 0.818 RESID 133 (L): N 121.262 121.262 116.956 4.306 RESID 133 (L): HA 4.190 4.190 4.618 -0.428 RESID 133 (L): C 176.500 176.500 177.787 -1.287 RESID 133 (L): CA 57.500 57.500 54.795 2.705 RESID 133 (L): CB 42.500 42.500 41.738 0.762 RESID 133 (L): H 7.762 7.762 8.185 -0.423 RESID 134 (K): N 119.996 119.996 122.988 -2.992 RESID 134 (K): HA 3.650 3.650 3.918 -0.268 RESID 134 (K): C 177.500 177.500 178.232 -0.732 RESID 134 (K): CA 60.200 60.200 59.693 0.507 RESID 134 (K): CB 32.200 32.200 32.257 -0.057 RESID 134 (K): H 9.080 9.080 8.328 0.752 RESID 135 (A): N 118.901 118.901 120.064 -1.163 RESID 135 (A): HA 3.980 3.980 4.053 -0.073 RESID 135 (A): C 174.200 174.200 179.643 -5.443 RESID 135 (A): CA 55.400 55.400 54.821 0.579 RESID 135 (A): CB 18.300 18.300 18.082 0.218 RESID 135 (A): H 8.130 8.130 8.439 -0.309 RESID 136 (R): N 116.841 116.841 118.337 -1.496 RESID 136 (R): HA 4.170 4.170 4.146 0.024 RESID 136 (R): C 175.700 175.700 179.060 -3.360 RESID 136 (R): CA 58.900 58.900 58.779 0.121 RESID 136 (R): CB 29.900 29.900 30.389 -0.489 RESID 136 (R): H 7.555 7.555 7.869 -0.314 RESID 137 (V): N 119.018 119.018 121.021 -2.003 RESID 137 (V): HA 3.970 3.970 3.855 0.115 RESID 137 (V): C 175.600 175.600 177.084 -1.484 RESID 137 (V): CA 65.500 65.500 65.203 0.298 RESID 137 (V): CB 31.700 31.700 31.974 -0.274 RESID 137 (V): H 8.083 8.083 8.467 -0.384 RESID 138 (L): N 121.618 121.618 118.884 2.734 RESID 138 (L): HA 4.280 4.280 4.200 0.080 RESID 138 (L): C 174.600 174.600 178.397 -3.797 RESID 138 (L): CA 57.800 57.800 58.484 -0.684 RESID 138 (L): CB 41.800 41.800 41.578 0.222 RESID 138 (L): H 8.420 8.420 7.616 0.804 RESID 139 (E): N 120.510 120.510 118.047 2.463 RESID 139 (E): HA 4.020 4.020 3.911 0.109 RESID 139 (E): C 175.500 175.500 178.149 -2.649 RESID 139 (E): CA 59.500 59.500 59.198 0.302 RESID 139 (E): CB 29.200 29.200 29.020 0.180 RESID 139 (E): H 8.061 8.061 7.959 0.102 RESID 140 (E): N 117.765 117.765 121.051 -3.286 RESID 140 (E): HA 4.170 4.170 4.068 0.102 RESID 140 (E): C 176.400 176.400 178.343 -1.943 RESID 140 (E): CA 58.600 58.600 59.185 -0.585 RESID 140 (E): CB 29.400 29.400 29.131 0.269 RESID 140 (E): H 7.844 7.844 7.932 -0.088 RESID 141 (S): N 113.130 113.130 113.188 -0.058 RESID 141 (S): HA 4.320 4.320 4.248 0.072 RESID 141 (S): C 179.400 179.400 176.416 2.984 RESID 141 (S): CA 59.300 59.300 61.066 -1.766 RESID 141 (S): CB 63.900 63.900 63.112 0.788 RESID 141 (S): H 7.805 7.805 7.939 -0.134 RESID 142 (K): N 121.915 121.915 122.601 -0.686 RESID 142 (K): HA 4.030 4.030 4.022 0.008 RESID 142 (K): C 177.400 177.400 178.032 -0.632 RESID 142 (K): CA 58.600 58.600 58.745 -0.145 RESID 142 (K): CB 32.000 32.000 32.620 -0.620 RESID 142 (K): H 7.420 7.420 7.350 0.070 RESID 143 (N): N 115.338 115.338 116.022 -0.684 RESID 143 (N): HA 4.610 4.610 4.707 -0.097 RESID 143 (N): C 180.000 180.000 173.708 6.292 RESID 143 (N): CA 54.100 54.100 53.001 1.099 RESID 143 (N): CB 39.000 39.000 39.155 -0.155 RESID 143 (N): H 7.982 7.982 8.043 -0.061 RESID 144 (N): N 117.300 117.300 117.800 -0.500 RESID 144 (N): HA 5.010 5.010 4.921 0.089 RESID 144 (N): CA 51.000 51.000 51.775 -0.775 RESID 144 (N): CB 39.700 39.700 40.038 -0.338 RESID 144 (N): H 7.604 7.604 7.569 0.035 RESID 145 (P): HA 4.330 4.330 4.283 0.047 RESID 145 (P): CA 62.500 62.500 63.511 -1.012 RESID 145 (P): CB 32.600 32.600 31.844 0.756 RESID 146 (I): N 122.353 122.353 124.041 -1.688 RESID 146 (I): HA 3.670 3.670 4.156 -0.486 RESID 146 (I): C 181.500 181.500 174.876 6.624 RESID 146 (I): CA 58.100 58.100 59.222 -1.122 RESID 146 (I): CB 32.400 32.400 35.165 -2.765 RESID 146 (I): H 8.325 8.325 8.468 -0.143 RESID 147 (N): N 117.423 117.423 122.112 -4.689 RESID 147 (N): HA 4.900 4.900 4.857 0.043 RESID 147 (N): C 180.100 180.100 174.051 6.049 RESID 147 (N): CA 51.600 51.600 52.587 -0.987 RESID 147 (N): CB 38.600 38.600 39.517 -0.917 RESID 147 (N): H 7.642 7.642 7.969 -0.327 RESID 148 (T): N 106.259 106.259 111.353 -5.094 RESID 148 (T): HA 4.060 4.060 4.412 -0.352 RESID 148 (T): C 181.300 181.300 173.402 7.898 RESID 148 (T): CA 58.600 58.600 60.013 -1.413 RESID 148 (T): CB 73.600 73.600 69.943 3.657 RESID 148 (T): H 7.198 7.198 7.274 -0.076 RESID 149 (A): N 122.734 122.734 123.027 -0.293 RESID 149 (A): HA 3.200 3.200 3.524 -0.324 RESID 149 (A): C 176.000 176.000 178.106 -2.106 RESID 149 (A): CA 55.300 55.300 52.467 2.833 RESID 149 (A): CB 17.700 17.700 19.587 -1.887 RESID 149 (A): H 7.921 7.921 8.143 -0.222 RESID 150 (E): N 116.169 116.169 119.498 -3.329 RESID 150 (E): HA 3.790 3.790 3.803 -0.013 RESID 150 (E): C 174.600 174.600 179.081 -4.481 RESID 150 (E): CA 60.400 60.400 59.901 0.499 RESID 150 (E): CB 29.000 29.000 29.303 -0.303 RESID 150 (E): H 8.642 8.642 8.435 0.207 RESID 151 (R): N 118.824 118.824 118.738 0.086 RESID 151 (R): HA 4.170 4.170 4.040 0.130 RESID 151 (R): CA 58.600 58.600 58.468 0.132 RESID 151 (R): CB 30.200 30.200 29.407 0.793 RESID 151 (R): H 7.807 7.807 8.461 -0.654 RESID 152 (L): HA 3.980 3.980 3.996 -0.016 RESID 152 (L): C 176.200 176.200 178.470 -2.270 RESID 152 (L): CA 57.900 57.900 57.413 0.487 RESID 152 (L): CB 41.500 41.500 40.637 0.863 RESID 152 (L): H 7.880 7.880 8.071 -0.191 RESID 153 (L): N 119.653 119.653 117.496 2.157 RESID 153 (L): HA 3.910 3.910 3.877 0.033 RESID 153 (L): C 174.800 174.800 178.664 -3.864 RESID 153 (L): CA 57.900 57.900 57.948 -0.048 RESID 153 (L): CB 40.400 40.400 40.658 -0.258 RESID 153 (L): H 8.835 8.835 7.817 1.018 RESID 154 (A): N 123.899 123.899 121.910 1.989 RESID 154 (A): HA 4.240 4.240 3.932 0.308 RESID 154 (A): C 174.300 174.300 179.232 -4.932 RESID 154 (A): CA 55.000 55.000 55.194 -0.194 RESID 154 (A): CB 17.800 17.800 17.765 0.035 RESID 154 (A): H 7.883 7.883 8.157 -0.274 RESID 155 (A): N 122.881 122.881 121.342 1.539 RESID 155 (A): HA 4.320 4.320 3.877 0.443 RESID 155 (A): C 175.200 175.200 179.448 -4.248 RESID 155 (A): CA 55.100 55.100 55.325 -0.225 RESID 155 (A): CB 17.800 17.800 18.098 -0.298 RESID 155 (A): H 7.821 7.821 7.910 -0.089 RESID 156 (K): N 119.302 119.302 119.122 0.180 RESID 156 (K): HA 3.800 3.800 4.021 -0.221 RESID 156 (K): C 176.900 176.900 179.141 -2.241 RESID 156 (K): CA 60.300 60.300 58.937 1.363 RESID 156 (K): CB 31.600 31.600 32.663 -1.063 RESID 156 (K): H 8.587 8.587 7.598 0.989 RESID 157 (A): N 121.797 121.797 122.261 -0.464 RESID 157 (A): HA 4.310 4.310 4.152 0.158 RESID 157 (A): C 174.700 174.700 179.971 -5.271 RESID 157 (A): CA 55.000 55.000 54.863 0.137 RESID 157 (A): CB 17.800 17.800 18.250 -0.450 RESID 157 (A): H 8.219 8.219 8.198 0.021 RESID 158 (Q): N 118.698 118.698 117.090 1.608 RESID 158 (Q): HA 4.140 4.140 4.056 0.084 RESID 158 (Q): C 175.200 175.200 178.513 -3.313 RESID 158 (Q): CA 59.000 59.000 58.355 0.645 RESID 158 (Q): CB 28.100 28.100 28.709 -0.609 RESID 158 (Q): H 7.887 7.887 7.946 -0.059 RESID 159 (I): N 120.466 120.466 119.713 0.753 RESID 159 (I): HA 3.650 3.650 4.071 -0.421 RESID 159 (I): C 176.900 176.900 178.517 -1.617 RESID 159 (I): CA 65.400 65.400 62.730 2.670 RESID 159 (I): CB 37.600 37.600 37.079 0.521 RESID 159 (I): H 8.033 8.033 8.343 -0.310 RESID 160 (E): N 119.910 119.910 118.618 1.292 RESID 160 (E): HA 3.770 3.770 3.999 -0.229 RESID 160 (E): C 175.300 175.300 178.978 -3.678 RESID 160 (E): CA 60.300 60.300 59.450 0.850 RESID 160 (E): CB 30.100 30.100 28.902 1.198 RESID 160 (E): H 8.900 8.900 8.028 0.872 RESID 161 (N): N 118.514 118.514 116.975 1.539 RESID 161 (N): HA 4.470 4.470 4.555 -0.085 RESID 161 (N): C 176.800 176.800 177.549 -0.749 RESID 161 (N): CA 56.500 56.500 55.319 1.181 RESID 161 (N): CB 38.100 38.100 38.211 -0.111 RESID 161 (N): H 8.514 8.514 7.788 0.726 RESID 162 (Q): N 119.095 119.095 120.312 -1.217 RESID 162 (Q): HA 4.120 4.120 4.046 0.074 RESID 162 (Q): C 175.200 175.200 178.103 -2.903 RESID 162 (Q): CA 58.900 58.900 58.729 0.171 RESID 162 (Q): CB 28.900 28.900 28.691 0.209 RESID 162 (Q): H 7.955 7.955 7.828 0.127 RESID 163 (L): N 118.907 118.907 120.176 -1.269 RESID 163 (L): HA 4.010 4.010 3.904 0.106 RESID 163 (L): C 176.400 176.400 179.113 -2.713 RESID 163 (L): CA 57.800 57.800 58.885 -1.085 RESID 163 (L): CB 40.700 40.700 41.354 -0.654 RESID 163 (L): H 8.687 8.687 7.805 0.882 RESID 164 (K): N 120.683 120.683 117.258 3.425 RESID 164 (K): HA 4.000 4.000 4.110 -0.110 RESID 164 (K): C 176.100 176.100 178.413 -2.313 RESID 164 (K): CA 60.000 60.000 58.830 1.170 RESID 164 (K): CB 32.300 32.300 32.287 0.013 RESID 164 (K): H 8.034 8.034 7.560 0.474 RESID 165 (V): N 119.207 119.207 118.780 0.427 RESID 165 (V): HA 3.750 3.750 4.029 -0.279 RESID 165 (V): C 175.900 175.900 177.558 -1.658 RESID 165 (V): CA 66.100 66.100 65.297 0.803 RESID 165 (V): CB 31.700 31.700 32.524 -0.824 RESID 165 (V): H 7.336 7.336 7.885 -0.549 RESID 166 (V): N 119.062 119.062 119.225 -0.163 RESID 166 (V): HA 3.590 3.590 3.749 -0.159 RESID 166 (V): C 176.000 176.000 178.230 -2.230 RESID 166 (V): CA 66.600 66.600 65.974 0.626 RESID 166 (V): CB 31.500 31.500 30.951 0.549 RESID 166 (V): H 7.640 7.640 8.810 -1.170 RESID 167 (K): N 121.073 121.073 120.773 0.300 RESID 167 (K): HA 3.650 3.650 4.001 -0.351 RESID 167 (K): C 175.100 175.100 178.392 -3.292 RESID 167 (K): CA 60.600 60.600 59.939 0.661 RESID 167 (K): CB 33.000 33.000 32.405 0.595 RESID 167 (K): H 8.717 8.717 8.100 0.617 RESID 168 (E): N 119.578 119.578 116.500 3.078 RESID 168 (E): HA 4.070 4.070 4.142 -0.072 RESID 168 (E): C 175.400 175.400 177.564 -2.164 RESID 168 (E): CA 59.100 59.100 58.450 0.650 RESID 168 (E): CB 29.200 29.200 28.678 0.522 RESID 168 (E): H 8.366 8.366 8.340 0.026 RESID 169 (K): N 118.505 118.505 117.048 1.457 RESID 169 (K): HA 4.170 4.170 4.149 0.021 RESID 169 (K): C 177.100 177.100 178.462 -1.362 RESID 169 (K): CA 57.900 57.900 56.918 0.982 RESID 169 (K): CB 32.100 32.100 31.700 0.400 RESID 169 (K): H 7.873 7.873 7.655 0.218 RESID 170 (Q): N 114.942 114.942 118.453 -3.511 RESID 170 (Q): HA 4.180 4.180 4.203 -0.023 RESID 170 (Q): C 178.500 178.500 175.708 2.792 RESID 170 (Q): CA 55.300 55.300 55.925 -0.625 RESID 170 (Q): CB 27.600 27.600 26.432 1.168 RESID 170 (Q): H 7.674 7.674 7.625 0.050 RESID 171 (N): N 116.214 116.214 118.660 -2.446 RESID 171 (N): HA 4.540 4.540 4.753 -0.213 RESID 171 (N): C 180.300 180.300 173.975 6.325 RESID 171 (N): CA 53.900 53.900 53.242 0.659 RESID 171 (N): CB 38.100 38.100 40.090 -1.990 RESID 171 (N): H 7.720 7.720 8.132 -0.412 RESID 172 (I): N 119.025 119.025 119.301 -0.276 RESID 172 (I): HA 4.240 4.240 4.359 -0.119 RESID 172 (I): C 178.400 178.400 175.103 3.297 RESID 172 (I): CA 60.300 60.300 60.224 0.076 RESID 172 (I): CB 38.400 38.400 40.774 -2.374 RESID 172 (I): H 8.267 8.267 8.151 0.116 RESID 173 (E): N 124.603 124.603 121.715 2.888 RESID 173 (E): HA 4.260 4.260 4.017 0.243 RESID 173 (E): C 178.300 178.300 174.682 3.618 RESID 173 (E): CA 56.600 56.600 57.089 -0.489 RESID 173 (E): CB 30.200 30.200 27.858 2.342 RESID 173 (E): H 8.502 8.502 8.766 -0.264 RESID 174 (N): N 120.404 120.404 117.265 3.139 RESID 174 (N): HA 4.700 4.700 4.790 -0.090 RESID 174 (N): C 178.800 178.800 175.379 3.421 RESID 174 (N): CA 53.400 53.400 53.313 0.087 RESID 174 (N): CB 38.800 38.800 38.807 -0.007 RESID 174 (N): H 8.546 8.546 8.049 0.497 RESID 175 (G): N 109.651 109.651 111.555 -1.904 RESID 175 (G): C 179.500 179.500 174.588 4.912 RESID 175 (G): CA 45.700 45.700 45.470 0.230 RESID 175 (G): H 8.513 8.513 8.490 0.023 RESID 176 (G): N 108.998 108.998 106.852 2.146 RESID 176 (G): C 180.500 180.500 174.681 5.819 RESID 176 (G): CA 45.400 45.400 44.765 0.635 RESID 176 (G): H 8.445 8.445 7.894 0.551 RESID 177 (E): N 120.799 120.799 123.228 -2.429 RESID 177 (E): HA 4.270 4.270 4.086 0.184 RESID 177 (E): C 177.900 177.900 177.300 0.600 RESID 177 (E): CA 56.700 56.700 57.576 -0.876 RESID 177 (E): CB 30.200 30.200 29.994 0.206 RESID 177 (E): H 8.353 8.353 8.549 -0.196 RESID 178 (K): N 122.519 122.519 120.734 1.785 RESID 178 (K): HA 4.290 4.290 4.209 0.081 RESID 178 (K): C 177.900 177.900 175.305 2.595 RESID 178 (K): CA 56.500 56.500 57.032 -0.532 RESID 178 (K): CB 32.700 32.700 32.667 0.033 RESID 178 (K): H 8.390 8.390 7.862 0.528 RESID 179 (K): N 122.058 122.058 123.004 -0.946 RESID 179 (K): HA 4.260 4.260 4.269 -0.009 RESID 179 (K): C 178.300 178.300 174.896 3.404 RESID 179 (K): CA 56.500 56.500 56.684 -0.184 RESID 179 (K): CB 32.700 32.700 34.152 -1.452 RESID 179 (K): H 8.295 8.295 8.121 0.174 RESID 180 (N): N 119.356 119.356 120.322 -0.966 RESID 180 (N): HA 4.700 4.700 4.443 0.257 RESID 180 (N): C 179.700 179.700 175.023 4.677 RESID 180 (N): CA 53.200 53.200 53.505 -0.305 RESID 180 (N): CB 38.700 38.700 37.969 0.731 RESID 180 (N): H 8.424 8.424 8.759 -0.335 RESID 181 (N): N 119.561 119.561 116.697 2.864 RESID 181 (N): HA 4.690 4.690 4.591 0.099 RESID 181 (N): C 179.200 179.200 175.584 3.616 RESID 181 (N): CA 53.300 53.300 53.763 -0.463 RESID 181 (N): CB 38.700 38.700 38.590 0.110 RESID 181 (N): H 8.394 8.394 8.557 -0.163 RESID 182 (K): N 121.540 121.540 116.850 4.690 RESID 182 (K): HA 4.320 4.320 4.151 0.169 RESID 182 (K): C 177.900 177.900 175.763 2.137 RESID 182 (K): CA 56.500 56.500 56.963 -0.463 RESID 182 (K): CB 32.800 32.800 32.496 0.304 RESID 182 (K): H 8.304 8.304 7.886 0.418 RESID 183 (S): N 116.603 116.603 113.866 2.737 RESID 183 (S): HA 4.460 4.460 4.057 0.403 RESID 183 (S): C 180.300 180.300 173.458 6.842 RESID 183 (S): CA 58.700 58.700 58.409 0.291 RESID 183 (S): CB 63.800 63.800 62.613 1.187 RESID 183 (S): H 8.257 8.257 7.638 0.619 RESID 184 (K): N 123.544 123.544 127.410 -3.866 RESID 184 (K): HA 4.330 4.330 4.125 0.205 RESID 184 (K): C 178.300 178.300 177.348 0.952 RESID 184 (K): CA 56.400 56.400 56.804 -0.404 RESID 184 (K): CB 33.000 33.000 32.716 0.284 RESID 184 (K): H 8.309 8.309 8.476 -0.167 RESID 185 (K): N 122.892 122.892 123.927 -1.035 RESID 185 (K): HA 4.280 4.280 3.937 0.343 RESID 185 (K): C 178.300 178.300 177.323 0.977 RESID 185 (K): CA 56.300 56.300 57.780 -1.480 RESID 185 (K): CB 33.200 33.200 32.588 0.612 RESID 185 (K): H 8.265 8.265 8.395 -0.130 RESID 186 (K): N 123.989 123.989 121.610 2.379 RESID 186 (K): HA 4.290 4.290 4.188 0.102 RESID 186 (K): C 179.100 179.100 176.737 2.363 RESID 186 (K): CA 56.400 56.400 56.492 -0.092 RESID 186 (K): CB 33.100 33.100 32.506 0.594 RESID 186 (K): H 8.357 8.357 7.774 0.583 N HA C CA CB H RESID 23 (I): 6.198 -0.213 1.898 1.196 -0.015 -0.036 RESID 24 (G): 5.483 ----- 5.842 -0.298 ----- -0.156 RESID 25 (L): -0.402 -0.086 -0.476 0.527 0.065 0.423 RESID 26 (V): 7.366 0.095 2.766 0.347 1.813 -0.107 RESID 27 (E): 1.713 0.054 -0.104 -0.763 -0.073 -0.006 RESID 28 (R): 1.259 -0.099 1.335 -0.337 -0.146 0.170 RESID 29 (T): 4.032 0.229 5.343 -0.810 2.401 -0.445 RESID 30 (N): 0.400 0.084 3.213 0.295 0.240 0.704 RESID 31 (A): 4.007 -0.032 -2.959 1.993 -0.308 0.459 RESID 32 (A): 1.988 -0.031 -3.843 2.976 -1.791 0.799 RESID 33 (L): 2.203 0.235 -1.430 2.095 1.004 0.472 RESID 34 (E): 3.302 -0.160 -2.454 1.595 0.205 -0.224 RESID 35 (S): -0.976 -0.022 ----- 0.267 -0.526 -0.297 RESID 36 (S): 2.344 -0.122 0.828 2.397 ----- 0.235 RESID 37 (S): -0.087 -0.074 1.849 0.534 -1.465 0.824 RESID 38 (K): 3.737 0.004 -2.353 0.919 0.206 -0.109 RESID 39 (D): 0.225 -0.293 -1.333 2.191 0.279 0.191 RESID 40 (L): 0.552 0.111 -1.502 0.746 -1.068 -0.030 RESID 41 (K): 0.682 -0.179 -4.039 1.228 -0.190 0.687 RESID 42 (N): 1.187 0.066 -0.151 0.969 0.017 0.181 RESID 43 (K): 1.125 0.096 -2.739 0.805 0.739 0.978 RESID 44 (I): 1.338 -0.134 0.080 0.648 -0.873 1.140 RESID 45 (L): 0.856 -0.098 -2.826 0.192 0.093 -0.391 RESID 46 (K): 3.235 -0.197 -2.973 1.550 -1.088 -0.374 RESID 47 (I): 2.791 -0.013 -2.733 1.862 1.339 1.241 RESID 48 (K): 2.398 0.255 -2.775 0.703 0.983 0.822 RESID 49 (K): 1.238 0.066 -4.454 1.097 0.425 0.617 RESID 50 (E): 2.324 0.095 -2.871 -0.266 0.374 0.116 RESID 51 (A): 1.458 0.127 -5.267 0.436 -0.211 0.496 RESID 52 (T): -0.487 0.157 -1.963 -0.919 0.386 0.750 RESID 53 (G): 0.991 ----- 4.818 0.304 ----- 0.331 RESID 54 (K): -0.712 0.166 0.859 0.726 1.593 0.103 RESID 55 (G): -0.214 ----- 5.958 0.031 ----- 0.220 RESID 56 (V): -0.398 -0.532 4.207 1.356 -1.188 0.247 RESID 57 (L): 3.346 -0.056 1.773 -0.591 -0.564 -0.286 RESID 58 (F): 4.503 -0.265 2.866 2.700 -0.393 0.767 RESID 59 (E): -0.675 0.378 1.547 0.076 0.913 1.000 RESID 60 (A): 3.492 0.017 -1.276 -1.136 0.711 0.404 RESID 61 (F): 4.391 0.654 2.853 -2.710 1.881 0.438 RESID 62 (T): 3.778 -0.166 4.460 1.188 -0.342 -0.248 RESID 63 (G): 2.555 ----- 5.487 -0.408 ----- -0.333 RESID 64 (L): ----- -0.338 1.705 1.742 2.236 ----- RESID 65 (K): 4.686 0.492 2.364 -0.921 1.625 0.223 RESID 66 (T): 5.479 0.236 3.343 -1.409 1.973 0.319 RESID 67 (G): 2.065 ----- 4.528 -1.457 ----- -0.814 RESID 68 (S): -0.402 0.245 4.254 -1.707 1.121 0.420 RESID 69 (K): 1.633 0.250 1.755 -1.976 -0.247 0.710 RESID 70 (V): 5.486 -0.068 3.267 1.146 -0.232 0.606 RESID 71 (T): -2.535 0.020 4.297 -2.542 0.993 -0.335 RESID 72 (S): 1.568 0.218 3.039 -2.090 1.324 0.324 RESID 73 (G): 1.327 ----- 3.601 -0.060 ----- -0.006 RESID 74 (G): -1.863 ----- 4.379 -1.311 ----- 0.853 RESID 75 (L): ----- 0.271 -2.521 0.497 0.133 ----- RESID 76 (A): -0.564 0.085 -4.995 0.842 -0.323 0.939 RESID 77 (L): -1.606 0.008 -1.404 -0.192 -0.414 -0.554 RESID 78 (R): 1.065 0.398 -2.348 0.598 1.780 -0.735 RESID 79 (E): -3.051 -0.188 -2.462 1.008 0.361 0.718 RESID 80 (A): 0.831 -0.246 -3.948 0.566 -0.335 -0.447 RESID 81 (K): -2.638 -0.237 -2.741 2.227 1.073 0.697 RESID 82 (V): -2.764 -0.440 -0.032 4.282 -0.608 0.645 RESID 83 (Q): -0.632 0.087 -2.151 0.435 0.443 0.675 RESID 84 (A): -1.223 -0.241 -5.523 0.458 0.501 1.061 RESID 85 (I): 4.311 -0.183 -2.175 2.149 1.002 0.558 RESID 86 (V): 6.680 0.078 -3.828 0.499 1.271 1.253 RESID 87 (E): 0.499 0.097 -4.372 -0.539 -0.709 -0.007 RESID 88 (T): 7.241 -0.017 1.111 2.772 -0.789 0.573 RESID 89 (G): -1.065 ----- 2.879 0.556 ----- 0.434 RESID 90 (K): 0.171 -0.139 -3.739 1.753 -0.208 -0.104 RESID 91 (F): -1.297 0.187 1.256 0.330 0.655 -0.320 RESID 92 (L): 1.087 -0.347 -1.403 -0.318 -0.708 0.587 RESID 93 (K): -0.330 -0.058 -1.618 0.459 -0.639 -0.033 RESID 94 (I): 3.250 -0.200 -1.083 0.810 -1.266 0.152 RESID 95 (I): 0.350 -0.118 0.622 -0.867 -2.655 0.220 RESID 96 (E): -1.900 -0.057 -0.627 -0.331 0.624 -0.209 RESID 97 (E): 0.906 -0.261 -4.029 1.182 0.749 0.298 RESID 98 (E): -1.930 -0.154 -2.993 0.155 -0.344 1.218 RESID 99 (A): -0.788 -0.037 -3.900 1.023 -0.001 0.611 RESID 100 (L): -4.016 0.025 -4.539 -0.247 -0.429 0.461 RESID 101 (K): 1.331 0.041 -2.385 0.555 -0.074 -0.083 RESID 102 (L): -3.135 0.429 -2.329 -3.159 2.875 -0.124 RESID 103 (K): 4.961 -0.111 -1.277 1.635 1.026 -0.167 RESID 104 (E): -0.714 0.177 -0.721 -0.162 -0.008 0.586 RESID 105 (T): -2.728 0.289 2.304 -0.885 0.913 0.042 RESID 106 (G): -1.298 ----- 7.264 -0.064 ----- 0.259 RESID 107 (N): -0.271 0.372 2.831 -1.327 1.077 0.635 RESID 108 (S): -6.404 0.181 2.272 -0.041 0.259 0.385 RESID 109 (G): -2.467 ----- 1.624 0.316 ----- 0.150 RESID 110 (Q): -0.266 -0.055 -2.405 0.460 -0.151 -0.088 RESID 111 (F): -1.552 0.049 ----- 0.058 -1.005 -0.995 RESID 112 (L): 0.961 0.361 -3.691 -0.294 0.287 -0.525 RESID 113 (A): -0.218 0.198 -6.541 -0.126 -0.070 0.227 RESID 114 (M): -0.164 0.084 -0.656 2.905 2.891 0.389 RESID 115 (F): 0.761 0.070 0.578 -0.917 -0.390 0.516 RESID 116 (D): 0.779 -0.263 -3.026 1.432 -0.807 0.447 RESID 117 (L): -0.221 -0.312 -2.411 0.664 -0.309 0.616 RESID 118 (M): 0.426 -0.143 -1.392 1.342 0.609 -0.047 RESID 119 (L): 2.251 -0.277 -3.115 0.974 -0.327 0.900 RESID 120 (E): -0.960 0.020 -4.476 -0.024 -0.195 0.133 RESID 121 (V): 3.655 -0.167 -0.859 0.478 -0.685 0.488 RESID 122 (V): 7.223 -0.238 -0.855 3.107 -0.196 0.838 RESID 123 (E): 2.718 0.039 -3.561 1.407 -0.784 1.076 RESID 124 (S): 1.953 ----- 2.544 1.338 ----- -0.167 RESID 125 (L): -2.223 -0.155 -2.074 1.373 0.743 -0.584 RESID 126 (E): -1.069 -0.024 -3.332 0.286 -1.541 0.351 RESID 127 (D): -0.301 0.004 -0.172 -0.457 0.190 -0.143 RESID 128 (V): -6.185 -0.076 4.424 -2.407 -0.311 -0.388 RESID 129 (G): -6.604 ----- 5.754 0.481 ----- -0.184 RESID 130 (I): 2.143 0.242 4.339 -0.999 -2.634 0.087 RESID 131 (I): -2.630 0.039 1.948 -0.331 2.652 0.049 RESID 132 (G): 0.437 ----- 4.493 1.994 ----- 0.818 RESID 133 (L): 4.306 -0.428 -1.287 2.705 0.762 -0.423 RESID 134 (K): -2.992 -0.268 -0.732 0.507 -0.057 0.752 RESID 135 (A): -1.163 -0.073 -5.443 0.579 0.218 -0.309 RESID 136 (R): -1.496 0.024 -3.360 0.121 -0.489 -0.314 RESID 137 (V): -2.003 0.115 -1.484 0.298 -0.274 -0.384 RESID 138 (L): 2.734 0.080 -3.797 -0.684 0.222 0.804 RESID 139 (E): 2.463 0.109 -2.649 0.302 0.180 0.102 RESID 140 (E): -3.286 0.102 -1.943 -0.585 0.269 -0.088 RESID 141 (S): -0.058 0.072 2.984 -1.766 0.788 -0.134 RESID 142 (K): -0.686 0.008 -0.632 -0.145 -0.620 0.070 RESID 143 (N): -0.684 -0.097 6.292 1.099 -0.155 -0.061 RESID 144 (N): -0.500 0.089 ----- -0.775 -0.338 0.035 RESID 145 (P): ----- 0.047 ----- -1.012 0.756 ----- RESID 146 (I): -1.688 -0.486 6.624 -1.122 -2.765 -0.143 RESID 147 (N): -4.689 0.043 6.049 -0.987 -0.917 -0.327 RESID 148 (T): -5.094 -0.352 7.898 -1.413 3.657 -0.076 RESID 149 (A): -0.293 -0.324 -2.106 2.833 -1.887 -0.222 RESID 150 (E): -3.329 -0.013 -4.481 0.499 -0.303 0.207 RESID 151 (R): 0.086 0.130 ----- 0.132 0.793 -0.654 RESID 152 (L): ----- -0.016 -2.270 0.487 0.863 -0.191 RESID 153 (L): 2.157 0.033 -3.864 -0.048 -0.258 1.018 RESID 154 (A): 1.989 0.308 -4.932 -0.194 0.035 -0.274 RESID 155 (A): 1.539 0.443 -4.248 -0.225 -0.298 -0.089 RESID 156 (K): 0.180 -0.221 -2.241 1.363 -1.063 0.989 RESID 157 (A): -0.464 0.158 -5.271 0.137 -0.450 0.021 RESID 158 (Q): 1.608 0.084 -3.313 0.645 -0.609 -0.059 RESID 159 (I): 0.753 -0.421 -1.617 2.670 0.521 -0.310 RESID 160 (E): 1.292 -0.229 -3.678 0.850 1.198 0.872 RESID 161 (N): 1.539 -0.085 -0.749 1.181 -0.111 0.726 RESID 162 (Q): -1.217 0.074 -2.903 0.171 0.209 0.127 RESID 163 (L): -1.269 0.106 -2.713 -1.085 -0.654 0.882 RESID 164 (K): 3.425 -0.110 -2.313 1.170 0.013 0.474 RESID 165 (V): 0.427 -0.279 -1.658 0.803 -0.824 -0.549 RESID 166 (V): -0.163 -0.159 -2.230 0.626 0.549 -1.170 RESID 167 (K): 0.300 -0.351 -3.292 0.661 0.595 0.617 RESID 168 (E): 3.078 -0.072 -2.164 0.650 0.522 0.026 RESID 169 (K): 1.457 0.021 -1.362 0.982 0.400 0.218 RESID 170 (Q): -3.511 -0.023 2.792 -0.625 1.168 0.050 RESID 171 (N): -2.446 -0.213 6.325 0.659 -1.990 -0.412 RESID 172 (I): -0.276 -0.119 3.297 0.076 -2.374 0.116 RESID 173 (E): 2.888 0.243 3.618 -0.489 2.342 -0.264 RESID 174 (N): 3.139 -0.090 3.421 0.087 -0.007 0.497 RESID 175 (G): -1.904 ----- 4.912 0.230 ----- 0.023 RESID 176 (G): 2.146 ----- 5.819 0.635 ----- 0.551 RESID 177 (E): -2.429 0.184 0.600 -0.876 0.206 -0.196 RESID 178 (K): 1.785 0.081 2.595 -0.532 0.033 0.528 RESID 179 (K): -0.946 -0.009 3.404 -0.184 -1.452 0.174 RESID 180 (N): -0.966 0.257 4.677 -0.305 0.731 -0.335 RESID 181 (N): 2.864 0.099 3.616 -0.463 0.110 -0.163 RESID 182 (K): 4.690 0.169 2.137 -0.463 0.304 0.418 RESID 183 (S): 2.737 0.403 6.842 0.291 1.187 0.619 RESID 184 (K): -3.866 0.205 0.952 -0.404 0.284 -0.167 RESID 185 (K): -1.035 0.343 0.977 -1.480 0.612 -0.130 RESID 186 (K): 2.379 0.102 2.363 -0.092 0.594 0.583 DATA CS_STAT_INFO N RMS: 2.713 ppm Count: 160 Average Difference: -0.602 +/- 2.654 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 169 Average Difference: -0.024 +/- 0.223 ppm DATA CS_STAT_INFO C RMS: 3.369 ppm Count: 160 Average Difference: 0.027 +/- 3.379 ppm DATA CS_STAT_INFO CA RMS: 1.234 ppm Count: 165 Average Difference: -0.318 +/- 1.196 ppm DATA CS_STAT_INFO CB RMS: 1.056 ppm Count: 149 Average Difference: -0.130 +/- 1.052 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 161 Average Difference: -0.201 +/- 0.482 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 22 (S): HA 4.320 4.320 4.279 0.041 RESID 22 (S): C 178.300 178.300 174.993 3.307 RESID 22 (S): CA 58.200 58.200 58.941 -0.741 RESID 22 (S): CB 63.600 63.600 63.655 -0.055 RESID 23 (I): N 122.504 122.504 121.995 0.509 RESID 23 (I): HA 4.170 4.170 3.877 0.293 RESID 23 (I): C 178.300 178.300 176.384 1.916 RESID 23 (I): CA 61.600 61.600 62.021 -0.421 RESID 23 (I): CB 38.600 38.600 37.891 0.709 RESID 23 (I): H 8.230 8.230 8.216 0.014 RESID 24 (G): N 112.967 112.967 107.924 5.043 RESID 24 (G): C 180.700 180.700 174.831 5.869 RESID 24 (G): CA 45.300 45.300 45.008 0.292 RESID 24 (G): H 8.480 8.480 8.123 0.357 RESID 25 (L): N 121.844 121.844 115.568 6.276 RESID 25 (L): HA 4.270 4.270 4.262 0.008 RESID 25 (L): C 176.900 176.900 177.238 -0.338 RESID 25 (L): CA 56.000 56.000 54.797 1.203 RESID 25 (L): CB 42.400 42.400 42.309 0.090 RESID 25 (L): H 8.053 8.053 7.495 0.558 RESID 26 (V): N 120.966 120.966 118.683 2.283 RESID 26 (V): HA 3.940 3.940 3.898 0.042 RESID 26 (V): C 178.300 178.300 176.460 1.840 RESID 26 (V): CA 63.300 63.300 63.284 0.016 RESID 26 (V): CB 32.400 32.400 29.659 2.741 RESID 26 (V): H 8.164 8.164 8.350 -0.186 RESID 27 (E): N 123.816 123.816 127.039 -3.223 RESID 27 (E): HA 4.190 4.190 4.129 0.061 RESID 27 (E): C 177.500 177.500 177.220 0.280 RESID 27 (E): CA 57.500 57.500 58.644 -1.144 RESID 27 (E): CB 30.000 30.000 30.056 -0.056 RESID 27 (E): H 8.468 8.468 8.613 -0.145 RESID 28 (R): N 121.551 121.551 116.742 4.809 RESID 28 (R): HA 4.300 4.300 4.336 -0.036 RESID 28 (R): C 177.300 177.300 175.139 2.161 RESID 28 (R): CA 57.100 57.100 56.393 0.707 RESID 28 (R): CB 30.500 30.500 30.724 -0.223 RESID 28 (R): H 8.362 8.362 8.110 0.252 RESID 29 (T): N 115.659 115.659 118.427 -2.768 RESID 29 (T): HA 4.230 4.230 4.324 -0.094 RESID 29 (T): C 180.200 180.200 174.512 5.688 RESID 29 (T): CA 63.000 63.000 63.338 -0.338 RESID 29 (T): CB 69.600 69.600 69.140 0.460 RESID 29 (T): H 8.116 8.116 8.072 0.044 RESID 30 (N): N 120.773 120.773 124.118 -3.345 RESID 30 (N): HA 4.610 4.610 4.827 -0.217 RESID 30 (N): C 178.800 178.800 175.244 3.556 RESID 30 (N): CA 54.000 54.000 52.831 1.169 RESID 30 (N): CB 38.500 38.500 38.804 -0.304 RESID 30 (N): H 8.645 8.645 8.634 0.011 RESID 31 (A): N 125.415 125.415 120.551 4.864 RESID 31 (A): HA 4.180 4.180 4.338 -0.158 RESID 31 (A): C 174.900 174.900 178.374 -3.474 RESID 31 (A): CA 55.100 55.100 53.145 1.955 RESID 31 (A): CB 18.500 18.500 19.105 -0.605 RESID 31 (A): H 8.423 8.423 7.728 0.695 RESID 32 (A): N 122.070 122.070 120.782 1.288 RESID 32 (A): HA 4.220 4.220 4.079 0.141 RESID 32 (A): C 173.500 173.500 177.612 -4.112 RESID 32 (A): CA 55.000 55.000 53.121 1.879 RESID 32 (A): CB 17.900 17.900 18.930 -1.030 RESID 32 (A): H 8.201 8.201 8.106 0.095 RESID 33 (L): N 119.724 119.724 114.955 4.769 RESID 33 (L): HA 4.190 4.190 3.909 0.281 RESID 33 (L): C 175.400 175.400 176.665 -1.265 RESID 33 (L): CA 57.500 57.500 56.003 1.497 RESID 33 (L): CB 41.900 41.900 41.523 0.377 RESID 33 (L): H 8.320 8.320 8.079 0.241 RESID 34 (E): N 121.272 121.272 116.865 4.407 RESID 34 (E): HA 3.980 3.980 4.133 -0.153 RESID 34 (E): C 175.400 175.400 178.182 -2.782 RESID 34 (E): CA 60.000 60.000 58.474 1.526 RESID 34 (E): CB 29.400 29.400 29.180 0.220 RESID 34 (E): H 8.505 8.505 8.452 0.053 RESID 35 (S): N 114.596 114.596 115.375 -0.779 RESID 35 (S): HA 4.200 4.200 4.209 -0.009 RESID 35 (S): CA 61.800 61.800 61.160 0.640 RESID 35 (S): CB 62.600 62.600 62.271 0.329 RESID 35 (S): H 8.322 8.322 8.441 -0.119 RESID 36 (S): N 117.044 117.044 119.414 -2.370 RESID 36 (S): HA 4.400 4.400 4.368 0.032 RESID 36 (S): C 177.000 177.000 176.516 0.484 RESID 36 (S): CA 62.400 62.400 61.500 0.900 RESID 36 (S): H 8.100 8.100 7.823 0.277 RESID 37 (S): N 118.600 118.600 116.954 1.646 RESID 37 (S): HA 4.200 4.200 3.579 0.621 RESID 37 (S): C 178.800 178.800 176.022 2.778 RESID 37 (S): CA 61.700 61.700 60.659 1.041 RESID 37 (S): CB 62.400 62.400 63.023 -0.623 RESID 37 (S): H 8.488 8.488 8.039 0.449 RESID 38 (K): N 123.694 123.694 121.778 1.916 RESID 38 (K): HA 3.950 3.950 3.991 -0.041 RESID 38 (K): C 175.700 175.700 178.127 -2.427 RESID 38 (K): CA 60.000 60.000 58.868 1.132 RESID 38 (K): CB 32.100 32.100 32.245 -0.145 RESID 38 (K): H 7.778 7.778 7.226 0.552 RESID 39 (D): N 119.528 119.528 118.795 0.733 RESID 39 (D): HA 4.430 4.430 4.584 -0.154 RESID 39 (D): C 176.100 176.100 177.749 -1.649 RESID 39 (D): CA 57.300 57.300 55.885 1.415 RESID 39 (D): CB 41.000 41.000 40.492 0.508 RESID 39 (D): H 8.073 8.073 7.779 0.294 RESID 40 (L): N 120.811 120.811 119.451 1.360 RESID 40 (L): HA 4.140 4.140 4.069 0.071 RESID 40 (L): C 176.400 176.400 177.866 -1.466 RESID 40 (L): CA 57.800 57.800 56.451 1.349 RESID 40 (L): CB 40.700 40.700 41.422 -0.722 RESID 40 (L): H 7.913 7.913 7.861 0.052 RESID 41 (K): N 119.058 119.058 117.509 1.549 RESID 41 (K): HA 3.790 3.790 3.963 -0.173 RESID 41 (K): C 175.100 175.100 178.578 -3.478 RESID 41 (K): CA 60.500 60.500 59.114 1.386 RESID 41 (K): CB 32.000 32.000 32.153 -0.153 RESID 41 (K): H 8.211 8.211 7.552 0.659 RESID 42 (N): N 117.136 117.136 116.506 0.630 RESID 42 (N): HA 4.510 4.510 4.571 -0.061 RESID 42 (N): C 176.500 176.500 177.008 -0.508 RESID 42 (N): CA 56.200 56.200 54.407 1.793 RESID 42 (N): CB 38.100 38.100 38.116 -0.016 RESID 42 (N): H 7.973 7.973 7.757 0.216 RESID 43 (K): N 122.912 122.912 121.619 1.293 RESID 43 (K): HA 4.090 4.090 4.013 0.077 RESID 43 (K): C 175.500 175.500 178.758 -3.258 RESID 43 (K): CA 59.700 59.700 58.799 0.901 RESID 43 (K): CB 32.500 32.500 31.937 0.563 RESID 43 (K): H 8.381 8.381 7.445 0.936 RESID 44 (I): N 120.306 120.306 119.872 0.434 RESID 44 (I): HA 3.570 3.570 3.776 -0.206 RESID 44 (I): C 177.200 177.200 177.614 -0.414 RESID 44 (I): CA 64.900 64.900 63.746 1.154 RESID 44 (I): CB 36.500 36.500 37.751 -1.251 RESID 44 (I): H 8.677 8.677 7.529 1.148 RESID 45 (L): N 119.402 119.402 118.527 0.875 RESID 45 (L): HA 4.000 4.000 3.858 0.142 RESID 45 (L): C 175.100 175.100 177.742 -2.642 RESID 45 (L): CA 58.300 58.300 57.923 0.376 RESID 45 (L): CB 41.400 41.400 40.108 1.292 RESID 45 (L): H 7.693 7.693 8.356 -0.663 RESID 46 (K): N 121.303 121.303 119.163 2.140 RESID 46 (K): HA 4.010 4.010 4.084 -0.074 RESID 46 (K): C 175.600 175.600 178.685 -3.085 RESID 46 (K): CA 60.100 60.100 58.797 1.304 RESID 46 (K): CB 32.300 32.300 33.072 -0.772 RESID 46 (K): H 7.788 7.788 7.410 0.378 RESID 47 (I): N 122.699 122.699 119.878 2.821 RESID 47 (I): HA 3.740 3.740 3.670 0.070 RESID 47 (I): C 175.500 175.500 178.205 -2.705 RESID 47 (I): CA 65.300 65.300 64.012 1.288 RESID 47 (I): CB 38.500 38.500 36.926 1.574 RESID 47 (I): H 8.503 8.503 8.223 0.280 RESID 48 (K): N 121.252 121.252 119.580 1.672 RESID 48 (K): HA 3.950 3.950 3.604 0.346 RESID 48 (K): C 175.600 175.600 178.258 -2.658 RESID 48 (K): CA 60.200 60.200 59.407 0.793 RESID 48 (K): CB 32.500 32.500 31.072 1.428 RESID 48 (K): H 8.570 8.570 7.745 0.825 RESID 49 (K): N 121.564 121.564 119.413 2.151 RESID 49 (K): HA 4.100 4.100 3.867 0.233 RESID 49 (K): C 174.700 174.700 178.478 -3.778 RESID 49 (K): CA 60.000 60.000 59.050 0.950 RESID 49 (K): CB 32.500 32.500 31.909 0.591 RESID 49 (K): H 8.409 8.409 7.569 0.840 RESID 50 (E): N 121.252 121.252 119.234 2.018 RESID 50 (E): HA 4.080 4.080 3.922 0.158 RESID 50 (E): C 175.400 175.400 178.502 -3.102 RESID 50 (E): CA 59.100 59.100 59.592 -0.492 RESID 50 (E): CB 29.200 29.200 29.465 -0.265 RESID 50 (E): H 8.557 8.557 8.189 0.368 RESID 51 (A): N 121.972 121.972 121.216 0.756 RESID 51 (A): HA 4.240 4.240 3.982 0.258 RESID 51 (A): C 174.200 174.200 180.002 -5.802 RESID 51 (A): CA 55.000 55.000 55.172 -0.172 RESID 51 (A): CB 18.000 18.000 18.260 -0.260 RESID 51 (A): H 8.239 8.239 7.595 0.644 RESID 52 (T): N 115.980 115.980 116.053 -0.073 RESID 52 (T): HA 4.550 4.550 4.131 0.419 RESID 52 (T): C 175.600 175.600 177.606 -2.006 RESID 52 (T): CA 66.000 66.000 66.994 -0.994 RESID 52 (T): CB 69.100 69.100 68.486 0.614 RESID 52 (T): H 8.881 8.881 8.150 0.731 RESID 53 (G): N 111.090 111.090 108.547 2.543 RESID 53 (G): C 179.900 179.900 175.239 4.661 RESID 53 (G): CA 46.700 46.700 45.901 0.799 RESID 53 (G): H 8.126 8.126 8.040 0.086 RESID 54 (K): N 119.314 119.314 120.157 -0.843 RESID 54 (K): HA 4.420 4.420 4.307 0.113 RESID 54 (K): C 178.100 178.100 177.083 1.017 RESID 54 (K): CA 56.300 56.300 55.348 0.952 RESID 54 (K): CB 33.100 33.100 31.783 1.317 RESID 54 (K): H 7.472 7.472 7.752 -0.280 RESID 55 (G): N 106.781 106.781 106.656 0.125 RESID 55 (G): C 180.500 180.500 174.780 5.720 RESID 55 (G): CA 45.400 45.400 45.499 -0.099 RESID 55 (G): H 7.823 7.823 7.538 0.285 RESID 56 (V): N 120.628 120.628 119.859 0.769 RESID 56 (V): HA 3.680 3.680 4.007 -0.327 RESID 56 (V): C 179.600 179.600 176.598 3.002 RESID 56 (V): CA 63.300 63.300 62.610 0.690 RESID 56 (V): CB 31.700 31.700 32.805 -1.105 RESID 56 (V): H 7.673 7.673 7.293 0.380 RESID 57 (L): N 127.895 127.895 125.083 2.812 RESID 57 (L): HA 4.570 4.570 4.369 0.201 RESID 57 (L): C 178.100 178.100 176.579 1.521 RESID 57 (L): CA 53.600 53.600 55.526 -1.926 RESID 57 (L): CB 42.500 42.500 41.779 0.721 RESID 57 (L): H 8.155 8.155 8.651 -0.496 RESID 58 (F): N 122.287 122.287 123.673 -1.386 RESID 58 (F): HA 4.250 4.250 4.697 -0.447 RESID 58 (F): C 178.000 178.000 176.410 1.590 RESID 58 (F): CA 60.100 60.100 58.946 1.155 RESID 58 (F): CB 39.200 39.200 41.547 -2.347 RESID 58 (F): H 8.538 8.538 8.619 -0.081 RESID 59 (E): N 120.158 120.158 122.392 -2.234 RESID 59 (E): HA 4.220 4.220 4.262 -0.042 RESID 59 (E): C 178.600 178.600 176.780 1.820 RESID 59 (E): CA 57.000 57.000 58.432 -1.432 RESID 59 (E): CB 30.000 30.000 29.739 0.261 RESID 59 (E): H 8.702 8.702 8.738 -0.036 RESID 60 (A): N 123.507 123.507 120.622 2.885 RESID 60 (A): HA 4.250 4.250 4.116 0.134 RESID 60 (A): C 177.000 177.000 176.105 0.895 RESID 60 (A): CA 52.700 52.700 50.966 1.734 RESID 60 (A): CB 19.100 19.100 18.314 0.787 RESID 60 (A): H 8.082 8.082 7.651 0.431 RESID 61 (F): N 117.838 117.838 118.857 -1.019 RESID 61 (F): HA 4.650 4.650 4.005 0.645 RESID 61 (F): C 178.700 178.700 175.491 3.209 RESID 61 (F): CA 58.000 58.000 56.894 1.106 RESID 61 (F): CB 39.400 39.400 38.483 0.917 RESID 61 (F): H 8.020 8.020 7.555 0.465 RESID 62 (T): N 113.512 113.512 111.700 1.812 RESID 62 (T): HA 4.330 4.330 4.021 0.309 RESID 62 (T): C 179.600 179.600 173.916 5.684 RESID 62 (T): CA 61.800 61.800 62.837 -1.037 RESID 62 (T): CB 70.000 70.000 67.165 2.835 RESID 62 (T): H 7.897 7.897 8.793 -0.896 RESID 63 (G): N 111.512 111.512 108.177 3.335 RESID 63 (G): C 180.400 180.400 173.981 6.419 RESID 63 (G): CA 45.500 45.500 45.434 0.066 RESID 63 (G): H 8.467 8.467 8.530 -0.063 RESID 64 (L): HA 4.320 4.320 4.730 -0.410 RESID 64 (L): C 177.900 177.900 176.627 1.273 RESID 64 (L): CA 55.300 55.300 53.440 1.860 RESID 64 (L): CB 42.400 42.400 41.359 1.041 RESID 65 (K): N 121.435 121.435 117.281 4.154 RESID 65 (K): HA 4.380 4.380 3.843 0.537 RESID 65 (K): C 177.900 177.900 177.135 0.765 RESID 65 (K): CA 56.500 56.500 57.810 -1.310 RESID 65 (K): CB 32.700 32.700 31.053 1.647 RESID 65 (K): H 8.349 8.349 8.331 0.018 RESID 66 (T): N 114.569 114.569 107.064 7.505 RESID 66 (T): HA 4.280 4.280 3.956 0.324 RESID 66 (T): C 179.700 179.700 176.104 3.596 RESID 66 (T): CA 62.300 62.300 64.752 -2.452 RESID 66 (T): CB 69.900 69.900 67.418 2.482 RESID 66 (T): H 8.030 8.030 8.156 -0.126 RESID 67 (G): N 110.147 110.147 108.721 1.426 RESID 67 (G): C 180.400 180.400 175.693 4.707 RESID 67 (G): CA 45.600 45.600 45.693 -0.093 RESID 67 (G): H 7.927 7.927 8.274 -0.347 RESID 68 (S): N 115.744 115.744 116.968 -1.224 RESID 68 (S): HA 4.440 4.440 4.408 0.032 RESID 68 (S): C 180.100 180.100 175.176 4.924 RESID 68 (S): CA 58.700 58.700 59.846 -1.146 RESID 68 (S): CB 63.900 63.900 62.560 1.340 RESID 68 (S): H 8.163 8.163 7.652 0.510 RESID 69 (K): N 123.051 123.051 119.527 3.524 RESID 69 (K): HA 4.370 4.370 4.259 0.111 RESID 69 (K): C 178.200 178.200 177.954 0.246 RESID 69 (K): CA 56.300 56.300 57.543 -1.243 RESID 69 (K): CB 33.000 33.000 32.669 0.331 RESID 69 (K): H 8.420 8.420 7.297 1.123 RESID 70 (V): N 121.188 121.188 117.232 3.956 RESID 70 (V): HA 4.170 4.170 3.505 0.665 RESID 70 (V): C 178.300 178.300 177.223 1.077 RESID 70 (V): CA 62.400 62.400 65.612 -3.212 RESID 70 (V): CB 32.700 32.700 29.430 3.269 RESID 70 (V): H 8.172 8.172 7.749 0.423 RESID 71 (T): N 117.844 117.844 109.303 8.541 RESID 71 (T): HA 4.430 4.430 4.263 0.167 RESID 71 (T): C 180.000 180.000 175.658 4.342 RESID 71 (T): CA 61.800 61.800 62.311 -0.511 RESID 71 (T): CB 69.900 69.900 68.960 0.940 RESID 71 (T): H 8.245 8.245 8.053 0.192 RESID 72 (S): N 118.082 118.082 117.539 0.543 RESID 72 (S): HA 4.470 4.470 4.242 0.228 RESID 72 (S): C 179.700 179.700 176.910 2.790 RESID 72 (S): CA 58.900 58.900 61.292 -2.392 RESID 72 (S): CB 63.900 63.900 63.407 0.492 RESID 72 (S): H 8.371 8.371 8.283 0.088 RESID 73 (G): N 110.521 110.521 107.142 3.379 RESID 73 (G): C 179.900 179.900 174.151 5.749 RESID 73 (G): CA 45.900 45.900 45.227 0.673 RESID 73 (G): H 8.491 8.491 7.744 0.747 RESID 74 (G): N 108.714 108.714 108.315 0.399 RESID 74 (G): C 180.500 180.500 175.384 5.116 RESID 74 (G): CA 45.400 45.400 44.457 0.943 RESID 74 (G): H 8.280 8.280 7.458 0.822 RESID 75 (L): HA 4.280 4.280 4.247 0.033 RESID 75 (L): C 176.800 176.800 178.171 -1.371 RESID 75 (L): CA 58.100 58.100 56.229 1.871 RESID 75 (L): CB 41.800 41.800 41.508 0.292 RESID 76 (A): N 119.596 119.596 120.630 -1.034 RESID 76 (A): HA 4.210 4.210 4.219 -0.009 RESID 76 (A): C 174.200 174.200 178.029 -3.829 RESID 76 (A): CA 55.000 55.000 53.980 1.020 RESID 76 (A): CB 18.500 18.500 18.721 -0.221 RESID 76 (A): H 8.335 8.335 8.055 0.280 RESID 77 (L): N 119.937 119.937 118.187 1.750 RESID 77 (L): HA 4.030 4.030 4.278 -0.248 RESID 77 (L): C 177.100 177.100 178.307 -1.207 RESID 77 (L): CA 57.800 57.800 56.507 1.293 RESID 77 (L): CB 41.500 41.500 42.393 -0.893 RESID 77 (L): H 7.672 7.672 7.425 0.247 RESID 78 (R): N 119.483 119.483 118.907 0.576 RESID 78 (R): HA 4.270 4.270 4.000 0.270 RESID 78 (R): C 175.900 175.900 178.596 -2.696 RESID 78 (R): CA 59.900 59.900 59.953 -0.053 RESID 78 (R): CB 31.000 31.000 30.017 0.983 RESID 78 (R): H 7.530 7.530 7.708 -0.178 RESID 79 (E): N 116.785 116.785 118.056 -1.271 RESID 79 (E): HA 3.930 3.930 4.151 -0.221 RESID 79 (E): C 175.600 175.600 178.131 -2.531 RESID 79 (E): CA 59.800 59.800 58.281 1.519 RESID 79 (E): CB 29.900 29.900 29.523 0.377 RESID 79 (E): H 8.658 8.658 7.795 0.863 RESID 80 (A): N 122.085 122.085 122.608 -0.523 RESID 80 (A): HA 4.180 4.180 4.122 0.058 RESID 80 (A): C 175.400 175.400 178.583 -3.183 RESID 80 (A): CA 55.000 55.000 54.574 0.426 RESID 80 (A): CB 18.300 18.300 18.574 -0.274 RESID 80 (A): H 7.815 7.815 7.635 0.180 RESID 81 (K): N 116.005 116.005 118.165 -2.160 RESID 81 (K): HA 3.840 3.840 4.106 -0.266 RESID 81 (K): C 176.000 176.000 179.213 -3.213 RESID 81 (K): CA 61.400 61.400 59.187 2.213 RESID 81 (K): CB 33.600 33.600 32.501 1.099 RESID 81 (K): H 8.123 8.123 7.395 0.728 RESID 82 (V): N 116.948 116.948 119.857 -2.909 RESID 82 (V): HA 3.430 3.430 3.692 -0.262 RESID 82 (V): C 177.000 177.000 178.104 -1.104 RESID 82 (V): CA 68.400 68.400 65.967 2.433 RESID 82 (V): CB 31.500 31.500 30.747 0.753 RESID 82 (V): H 8.069 8.069 7.795 0.274 RESID 83 (Q): N 118.325 118.325 117.665 0.660 RESID 83 (Q): HA 3.960 3.960 3.930 0.030 RESID 83 (Q): C 175.800 175.800 178.214 -2.414 RESID 83 (Q): CA 59.200 59.200 58.118 1.081 RESID 83 (Q): CB 28.500 28.500 28.107 0.393 RESID 83 (Q): H 8.398 8.398 7.559 0.839 RESID 84 (A): N 120.436 120.436 122.900 -2.464 RESID 84 (A): HA 3.750 3.750 4.064 -0.314 RESID 84 (A): C 174.100 174.100 179.469 -5.369 RESID 84 (A): CA 55.400 55.400 55.036 0.364 RESID 84 (A): CB 18.500 18.500 18.158 0.342 RESID 84 (A): H 8.527 8.527 8.518 0.009 RESID 85 (I): N 122.678 122.678 118.474 4.204 RESID 85 (I): HA 3.450 3.450 3.688 -0.238 RESID 85 (I): C 176.100 176.100 178.329 -2.229 RESID 85 (I): CA 66.700 66.700 64.438 2.262 RESID 85 (I): CB 38.400 38.400 37.432 0.968 RESID 85 (I): H 8.470 8.470 7.934 0.536 RESID 86 (V): N 124.347 124.347 118.461 5.886 RESID 86 (V): HA 3.680 3.680 3.649 0.031 RESID 86 (V): C 174.500 174.500 177.821 -3.321 RESID 86 (V): CA 66.900 66.900 66.672 0.228 RESID 86 (V): CB 31.600 31.600 31.299 0.301 RESID 86 (V): H 8.801 8.801 7.451 1.350 RESID 87 (E): N 117.844 117.844 117.491 0.353 RESID 87 (E): HA 4.250 4.250 4.148 0.102 RESID 87 (E): C 174.500 174.500 178.676 -4.176 RESID 87 (E): CA 58.700 58.700 58.765 -0.065 RESID 87 (E): CB 28.300 28.300 29.354 -1.054 RESID 87 (E): H 8.242 8.242 8.108 0.134 RESID 88 (T): N 118.937 118.937 109.988 8.949 RESID 88 (T): HA 4.300 4.300 4.404 -0.104 RESID 88 (T): C 177.800 177.800 176.599 1.201 RESID 88 (T): CA 67.600 67.600 64.171 3.429 RESID 88 (T): CB 67.800 67.800 69.229 -1.429 RESID 88 (T): H 8.301 8.301 7.646 0.655 RESID 89 (G): N 109.651 109.651 110.078 -0.427 RESID 89 (G): C 178.500 178.500 175.516 2.984 RESID 89 (G): CA 47.500 47.500 46.928 0.572 RESID 89 (G): H 8.510 8.510 7.835 0.675 RESID 90 (K): N 120.353 120.353 120.597 -0.244 RESID 90 (K): HA 4.090 4.090 4.096 -0.006 RESID 90 (K): C 175.400 175.400 177.668 -2.268 RESID 90 (K): CA 60.000 60.000 58.709 1.291 RESID 90 (K): CB 32.300 32.300 32.166 0.134 RESID 90 (K): H 7.357 7.357 7.748 -0.391 RESID 91 (F): N 120.335 120.335 120.132 0.203 RESID 91 (F): HA 4.420 4.420 4.381 0.039 RESID 91 (F): C 177.900 177.900 176.762 1.138 RESID 91 (F): CA 60.900 60.900 59.795 1.105 RESID 91 (F): CB 39.900 39.900 39.523 0.377 RESID 91 (F): H 7.322 7.322 7.495 -0.173 RESID 92 (L): N 118.312 118.312 121.054 -2.742 RESID 92 (L): HA 3.720 3.720 4.091 -0.371 RESID 92 (L): C 176.300 176.300 177.908 -1.608 RESID 92 (L): CA 57.700 57.700 57.656 0.044 RESID 92 (L): CB 40.400 40.400 42.121 -1.721 RESID 92 (L): H 8.477 8.477 8.498 -0.021 RESID 93 (K): N 118.505 118.505 117.522 0.983 RESID 93 (K): HA 4.100 4.100 4.302 -0.202 RESID 93 (K): C 176.400 176.400 178.075 -1.675 RESID 93 (K): CA 58.800 58.800 58.378 0.422 RESID 93 (K): CB 31.800 31.800 32.249 -0.449 RESID 93 (K): H 7.548 7.548 7.644 -0.096 RESID 94 (I): N 121.209 121.209 115.193 6.016 RESID 94 (I): HA 3.810 3.810 3.942 -0.132 RESID 94 (I): C 176.300 176.300 176.945 -0.645 RESID 94 (I): CA 64.500 64.500 63.082 1.418 RESID 94 (I): CB 36.900 36.900 38.552 -1.652 RESID 94 (I): H 7.177 7.177 7.120 0.057 RESID 95 (I): N 119.493 119.493 121.055 -1.562 RESID 95 (I): HA 3.460 3.460 3.521 -0.061 RESID 95 (I): C 177.900 177.900 177.662 0.238 RESID 95 (I): CA 63.500 63.500 64.804 -1.304 RESID 95 (I): CB 35.200 35.200 37.751 -2.551 RESID 95 (I): H 7.468 7.468 6.970 0.498 RESID 96 (E): N 118.928 118.928 117.581 1.347 RESID 96 (E): HA 3.800 3.800 4.034 -0.234 RESID 96 (E): C 177.800 177.800 178.750 -0.950 RESID 96 (E): CA 59.600 59.600 59.044 0.556 RESID 96 (E): CB 30.200 30.200 28.757 1.443 RESID 96 (E): H 7.665 7.665 7.968 -0.303 RESID 97 (E): N 117.358 117.358 118.528 -1.170 RESID 97 (E): HA 3.910 3.910 4.196 -0.286 RESID 97 (E): C 174.400 174.400 178.451 -4.051 RESID 97 (E): CA 59.700 59.700 58.258 1.442 RESID 97 (E): CB 29.900 29.900 29.540 0.360 RESID 97 (E): H 8.153 8.153 7.459 0.694 RESID 98 (E): N 117.859 117.859 118.967 -1.108 RESID 98 (E): HA 4.010 4.010 4.293 -0.283 RESID 98 (E): C 175.800 175.800 178.315 -2.515 RESID 98 (E): CA 58.500 58.500 57.614 0.886 RESID 98 (E): CB 29.200 29.200 29.545 -0.345 RESID 98 (E): H 8.635 8.635 7.797 0.838 RESID 99 (A): N 122.185 122.185 123.502 -1.317 RESID 99 (A): HA 4.010 4.010 4.148 -0.138 RESID 99 (A): C 175.100 175.100 179.523 -4.423 RESID 99 (A): CA 55.900 55.900 55.033 0.867 RESID 99 (A): CB 18.500 18.500 18.321 0.179 RESID 99 (A): H 8.863 8.863 7.729 1.134 RESID 100 (L): N 115.150 115.150 119.202 -4.052 RESID 100 (L): HA 4.030 4.030 4.084 -0.054 RESID 100 (L): C 173.900 173.900 179.304 -5.404 RESID 100 (L): CA 57.700 57.700 57.797 -0.097 RESID 100 (L): CB 41.500 41.500 40.779 0.721 RESID 100 (L): H 8.108 8.108 7.895 0.213 RESID 101 (K): N 119.647 119.647 119.623 0.024 RESID 101 (K): HA 4.130 4.130 4.035 0.095 RESID 101 (K): C 176.200 176.200 178.858 -2.658 RESID 101 (K): CA 59.200 59.200 58.935 0.265 RESID 101 (K): CB 32.800 32.800 32.039 0.761 RESID 101 (K): H 7.636 7.636 7.851 -0.215 RESID 102 (L): N 117.240 117.240 119.334 -2.094 RESID 102 (L): HA 4.470 4.470 3.887 0.583 RESID 102 (L): C 176.500 176.500 177.959 -1.459 RESID 102 (L): CA 54.300 54.300 57.332 -3.032 RESID 102 (L): CB 43.500 43.500 41.531 1.969 RESID 102 (L): H 7.446 7.446 7.756 -0.310 RESID 103 (K): N 122.129 122.129 119.811 2.318 RESID 103 (K): HA 4.010 4.010 4.067 -0.057 RESID 103 (K): C 177.100 177.100 178.132 -1.032 RESID 103 (K): CA 60.600 60.600 59.349 1.251 RESID 103 (K): CB 32.900 32.900 32.185 0.715 RESID 103 (K): H 7.610 7.610 7.690 -0.080 RESID 104 (E): N 115.818 115.818 115.778 0.040 RESID 104 (E): HA 4.510 4.510 4.102 0.408 RESID 104 (E): C 177.000 177.000 179.052 -2.052 RESID 104 (E): CA 57.700 57.700 58.737 -1.037 RESID 104 (E): CB 30.200 30.200 29.526 0.674 RESID 104 (E): H 8.715 8.715 8.370 0.345 RESID 105 (T): N 108.241 108.241 109.024 -0.783 RESID 105 (T): HA 4.500 4.500 4.187 0.313 RESID 105 (T): C 178.700 178.700 176.493 2.207 RESID 105 (T): CA 62.100 62.100 63.423 -1.323 RESID 105 (T): CB 70.500 70.500 69.667 0.833 RESID 105 (T): H 7.742 7.742 7.904 -0.162 RESID 106 (G): N 111.035 111.035 112.402 -1.367 RESID 106 (G): C 181.400 181.400 174.258 7.142 RESID 106 (G): CA 45.700 45.700 45.895 -0.195 RESID 106 (G): H 8.763 8.763 8.009 0.754 RESID 107 (N): N 119.034 119.034 120.168 -1.134 RESID 107 (N): HA 5.140 5.140 4.811 0.329 RESID 107 (N): C 179.200 179.200 176.294 2.906 RESID 107 (N): CA 51.500 51.500 53.082 -1.582 RESID 107 (N): CB 40.500 40.500 39.459 1.041 RESID 107 (N): H 8.335 8.335 7.779 0.556 RESID 108 (S): N 116.036 116.036 122.351 -6.315 RESID 108 (S): HA 4.470 4.470 4.371 0.099 RESID 108 (S): C 178.600 178.600 176.704 1.896 RESID 108 (S): CA 61.600 61.600 61.657 -0.057 RESID 108 (S): CB 63.200 63.200 62.955 0.245 RESID 108 (S): H 8.764 8.764 8.994 -0.230 RESID 109 (G): N 107.511 107.511 109.643 -2.132 RESID 109 (G): C 177.800 177.800 176.618 1.182 RESID 109 (G): CA 47.200 47.200 47.364 -0.164 RESID 109 (G): H 8.506 8.506 8.703 -0.197 RESID 110 (Q): N 121.225 121.225 120.481 0.744 RESID 110 (Q): HA 4.080 4.080 4.066 0.014 RESID 110 (Q): C 176.100 176.100 178.596 -2.496 RESID 110 (Q): CA 58.500 58.500 58.359 0.141 RESID 110 (Q): CB 28.300 28.300 28.209 0.091 RESID 110 (Q): H 7.829 7.829 7.650 0.179 RESID 111 (F): N 118.777 118.777 119.204 -0.427 RESID 111 (F): HA 4.350 4.350 4.379 -0.029 RESID 111 (F): CA 61.800 61.800 60.849 0.951 RESID 111 (F): CB 38.000 38.000 38.917 -0.917 RESID 111 (F): H 7.113 7.113 7.694 -0.581 RESID 112 (L): N 121.001 121.001 122.411 -1.410 RESID 112 (L): HA 4.290 4.290 4.090 0.200 RESID 112 (L): C 175.200 175.200 178.325 -3.125 RESID 112 (L): CA 58.200 58.200 58.269 -0.069 RESID 112 (L): CB 41.900 41.900 41.889 0.011 RESID 112 (L): H 8.348 8.348 8.637 -0.289 RESID 113 (A): N 120.650 120.650 120.588 0.062 RESID 113 (A): HA 4.280 4.280 4.117 0.163 RESID 113 (A): C 173.200 173.200 179.607 -6.407 RESID 113 (A): CA 55.000 55.000 54.872 0.128 RESID 113 (A): CB 18.300 18.300 18.309 -0.009 RESID 113 (A): H 7.832 7.832 7.602 0.230 RESID 114 (M): N 118.322 118.322 118.829 -0.507 RESID 114 (M): HA 4.300 4.300 4.196 0.104 RESID 114 (M): C 177.200 177.200 177.717 -0.517 RESID 114 (M): CA 60.300 60.300 57.414 2.886 RESID 114 (M): CB 34.400 34.400 31.513 2.887 RESID 114 (M): H 7.857 7.857 7.678 0.179 RESID 115 (F): N 121.178 121.178 120.076 1.102 RESID 115 (F): HA 4.160 4.160 4.111 0.049 RESID 115 (F): C 178.100 178.100 177.511 0.589 RESID 115 (F): CA 61.600 61.600 62.304 -0.704 RESID 115 (F): CB 38.600 38.600 39.061 -0.461 RESID 115 (F): H 8.490 8.490 7.927 0.563 RESID 116 (D): N 119.505 119.505 118.164 1.341 RESID 116 (D): HA 4.210 4.210 4.512 -0.302 RESID 116 (D): C 175.200 175.200 177.248 -2.048 RESID 116 (D): CA 57.700 57.700 55.776 1.924 RESID 116 (D): CB 40.100 40.100 41.048 -0.948 RESID 116 (D): H 8.412 8.412 7.886 0.526 RESID 117 (L): N 120.546 120.546 119.392 1.154 RESID 117 (L): HA 4.200 4.200 4.250 -0.050 RESID 117 (L): C 175.800 175.800 178.518 -2.718 RESID 117 (L): CA 57.800 57.800 57.412 0.388 RESID 117 (L): CB 42.200 42.200 42.186 0.014 RESID 117 (L): H 7.696 7.696 7.065 0.631 RESID 118 (M): N 118.941 118.941 119.260 -0.319 RESID 118 (M): HA 4.000 4.000 4.127 -0.127 RESID 118 (M): C 177.000 177.000 178.118 -1.118 RESID 118 (M): CA 60.400 60.400 58.099 2.301 RESID 118 (M): CB 33.400 33.400 32.363 1.037 RESID 118 (M): H 8.158 8.158 8.176 -0.018 RESID 119 (L): N 118.854 118.854 116.356 2.498 RESID 119 (L): HA 3.770 3.770 4.043 -0.273 RESID 119 (L): C 176.000 176.000 178.552 -2.552 RESID 119 (L): CA 57.600 57.600 55.987 1.613 RESID 119 (L): CB 40.900 40.900 41.214 -0.314 RESID 119 (L): H 8.329 8.329 7.542 0.787 RESID 120 (E): N 119.980 119.980 121.196 -1.216 RESID 120 (E): HA 4.060 4.060 4.333 -0.273 RESID 120 (E): C 174.400 174.400 178.658 -4.258 RESID 120 (E): CA 59.500 59.500 59.223 0.277 RESID 120 (E): CB 29.500 29.500 29.504 -0.004 RESID 120 (E): H 7.829 7.829 8.382 -0.553 RESID 121 (V): N 119.691 119.691 116.934 2.757 RESID 121 (V): HA 3.560 3.560 3.706 -0.146 RESID 121 (V): C 176.500 176.500 177.452 -0.952 RESID 121 (V): CA 66.700 66.700 66.300 0.400 RESID 121 (V): CB 30.900 30.900 31.250 -0.350 RESID 121 (V): H 7.839 7.839 7.443 0.396 RESID 122 (V): N 118.770 118.770 115.981 2.789 RESID 122 (V): HA 3.670 3.670 3.806 -0.136 RESID 122 (V): C 175.600 175.600 176.215 -0.615 RESID 122 (V): CA 66.700 66.700 63.632 3.068 RESID 122 (V): CB 31.300 31.300 31.657 -0.357 RESID 122 (V): H 8.232 8.232 7.975 0.257 RESID 123 (E): N 122.341 122.341 119.238 3.103 RESID 123 (E): HA 4.270 4.270 4.160 0.110 RESID 123 (E): C 175.000 175.000 178.697 -3.697 RESID 123 (E): CA 59.700 59.700 58.868 0.832 RESID 123 (E): CB 29.600 29.600 29.875 -0.275 RESID 123 (E): H 8.528 8.528 7.854 0.674 RESID 124 (S): N 117.898 117.898 116.507 1.391 RESID 124 (S): C 178.600 178.600 176.747 1.853 RESID 124 (S): CA 62.500 62.500 61.670 0.830 RESID 124 (S): H 7.972 7.972 8.009 -0.037 RESID 125 (L): N 118.743 118.743 121.850 -3.107 RESID 125 (L): HA 4.040 4.040 3.987 0.053 RESID 125 (L): C 175.700 175.700 178.177 -2.477 RESID 125 (L): CA 56.300 56.300 56.643 -0.343 RESID 125 (L): CB 40.900 40.900 41.179 -0.279 RESID 125 (L): H 7.502 7.502 7.705 -0.203 RESID 126 (E): N 120.422 120.422 118.728 1.694 RESID 126 (E): HA 3.910 3.910 4.213 -0.303 RESID 126 (E): C 174.900 174.900 178.988 -4.088 RESID 126 (E): CA 59.500 59.500 58.832 0.668 RESID 126 (E): CB 27.800 27.800 28.564 -0.764 RESID 126 (E): H 8.044 8.044 7.913 0.131 RESID 127 (D): N 119.062 119.062 120.054 -0.992 RESID 127 (D): HA 4.420 4.420 4.448 -0.028 RESID 127 (D): C 177.500 177.500 178.913 -1.413 RESID 127 (D): CA 56.400 56.400 56.486 -0.086 RESID 127 (D): CB 40.900 40.900 40.920 -0.020 RESID 127 (D): H 7.633 7.633 7.708 -0.075 RESID 128 (V): N 107.545 107.545 115.063 -7.518 RESID 128 (V): HA 4.080 4.080 4.236 -0.156 RESID 128 (V): C 180.900 180.900 176.029 4.871 RESID 128 (V): CA 59.200 59.200 61.943 -2.743 RESID 128 (V): CB 30.500 30.500 29.991 0.509 RESID 128 (V): H 7.100 7.100 7.769 -0.669 RESID 129 (G): N 102.870 102.870 108.752 -5.882 RESID 129 (G): C 180.100 180.100 174.533 5.567 RESID 129 (G): CA 46.100 46.100 45.853 0.247 RESID 129 (G): H 7.375 7.375 7.917 -0.542 RESID 130 (I): N 122.396 122.396 121.666 0.730 RESID 130 (I): HA 4.250 4.250 4.243 0.007 RESID 130 (I): C 180.500 180.500 175.152 5.348 RESID 130 (I): CA 61.000 61.000 60.909 0.091 RESID 130 (I): CB 36.300 36.300 38.384 -2.084 RESID 130 (I): H 7.527 7.527 7.369 0.158 RESID 131 (I): N 122.963 122.963 123.324 -0.361 RESID 131 (I): HA 4.520 4.520 4.833 -0.313 RESID 131 (I): C 177.300 177.300 175.460 1.840 RESID 131 (I): CA 60.000 60.000 59.326 0.674 RESID 131 (I): CB 40.600 40.600 37.161 3.439 RESID 131 (I): H 7.991 7.991 8.305 -0.314 RESID 132 (G): N 110.999 110.999 112.136 -1.137 RESID 132 (G): C 179.600 179.600 175.972 3.628 RESID 132 (G): CA 46.000 46.000 43.965 2.035 RESID 132 (G): H 8.993 8.993 8.323 0.670 RESID 133 (L): N 121.262 121.262 121.744 -0.482 RESID 133 (L): HA 4.190 4.190 4.443 -0.253 RESID 133 (L): C 176.500 176.500 176.804 -0.304 RESID 133 (L): CA 57.500 57.500 54.500 3.000 RESID 133 (L): CB 42.500 42.500 40.064 2.436 RESID 133 (L): H 7.762 7.762 8.528 -0.766 RESID 134 (K): N 119.996 119.996 121.903 -1.907 RESID 134 (K): HA 3.650 3.650 3.918 -0.268 RESID 134 (K): C 177.500 177.500 177.881 -0.381 RESID 134 (K): CA 60.200 60.200 59.385 0.815 RESID 134 (K): CB 32.200 32.200 32.397 -0.197 RESID 134 (K): H 9.080 9.080 8.480 0.600 RESID 135 (A): N 118.901 118.901 120.154 -1.253 RESID 135 (A): HA 3.980 3.980 4.034 -0.054 RESID 135 (A): C 174.200 174.200 179.512 -5.312 RESID 135 (A): CA 55.400 55.400 54.990 0.410 RESID 135 (A): CB 18.300 18.300 18.158 0.142 RESID 135 (A): H 8.130 8.130 8.397 -0.267 RESID 136 (R): N 116.841 116.841 118.068 -1.227 RESID 136 (R): HA 4.170 4.170 4.137 0.033 RESID 136 (R): C 175.700 175.700 178.493 -2.793 RESID 136 (R): CA 58.900 58.900 58.792 0.108 RESID 136 (R): CB 29.900 29.900 30.335 -0.435 RESID 136 (R): H 7.555 7.555 7.505 0.050 RESID 137 (V): N 119.018 119.018 119.429 -0.411 RESID 137 (V): HA 3.970 3.970 3.872 0.098 RESID 137 (V): C 175.600 175.600 177.204 -1.604 RESID 137 (V): CA 65.500 65.500 65.127 0.373 RESID 137 (V): CB 31.700 31.700 32.038 -0.338 RESID 137 (V): H 8.083 8.083 8.203 -0.120 RESID 138 (L): N 121.618 121.618 120.195 1.423 RESID 138 (L): HA 4.280 4.280 4.143 0.137 RESID 138 (L): C 174.600 174.600 178.635 -4.035 RESID 138 (L): CA 57.800 57.800 58.295 -0.495 RESID 138 (L): CB 41.800 41.800 41.576 0.224 RESID 138 (L): H 8.420 8.420 7.731 0.690 RESID 139 (E): N 120.510 120.510 117.587 2.923 RESID 139 (E): HA 4.020 4.020 3.895 0.125 RESID 139 (E): C 175.500 175.500 178.674 -3.174 RESID 139 (E): CA 59.500 59.500 59.373 0.127 RESID 139 (E): CB 29.200 29.200 28.950 0.250 RESID 139 (E): H 8.061 8.061 7.965 0.096 RESID 140 (E): N 117.765 117.765 120.298 -2.533 RESID 140 (E): HA 4.170 4.170 4.073 0.097 RESID 140 (E): C 176.400 176.400 179.180 -2.780 RESID 140 (E): CA 58.600 58.600 59.230 -0.630 RESID 140 (E): CB 29.400 29.400 29.201 0.199 RESID 140 (E): H 7.844 7.844 7.982 -0.138 RESID 141 (S): N 113.130 113.130 113.167 -0.037 RESID 141 (S): HA 4.320 4.320 4.352 -0.032 RESID 141 (S): C 179.400 179.400 176.651 2.749 RESID 141 (S): CA 59.300 59.300 60.533 -1.234 RESID 141 (S): CB 63.900 63.900 62.771 1.129 RESID 141 (S): H 7.805 7.805 7.951 -0.146 RESID 142 (K): N 121.915 121.915 123.468 -1.553 RESID 142 (K): HA 4.030 4.030 3.951 0.079 RESID 142 (K): C 177.400 177.400 178.465 -1.065 RESID 142 (K): CA 58.600 58.600 59.056 -0.456 RESID 142 (K): CB 32.000 32.000 32.389 -0.389 RESID 142 (K): H 7.420 7.420 7.983 -0.563 RESID 143 (N): N 115.338 115.338 115.650 -0.312 RESID 143 (N): HA 4.610 4.610 4.530 0.080 RESID 143 (N): C 180.000 180.000 175.727 4.273 RESID 143 (N): CA 54.100 54.100 54.318 -0.218 RESID 143 (N): CB 39.000 39.000 38.885 0.115 RESID 143 (N): H 7.982 7.982 7.893 0.089 RESID 144 (N): N 117.300 117.300 115.410 1.890 RESID 144 (N): HA 5.010 5.010 4.941 0.069 RESID 144 (N): CA 51.000 51.000 51.202 -0.202 RESID 144 (N): CB 39.700 39.700 41.673 -1.974 RESID 144 (N): H 7.604 7.604 7.496 0.108 RESID 145 (P): HA 4.330 4.330 4.289 0.041 RESID 145 (P): CA 62.500 62.500 63.003 -0.503 RESID 145 (P): CB 32.600 32.600 31.352 1.248 RESID 146 (I): N 122.353 122.353 124.041 -1.688 RESID 146 (I): HA 3.670 3.670 3.884 -0.214 RESID 146 (I): C 181.500 181.500 174.954 6.546 RESID 146 (I): CA 58.100 58.100 62.131 -4.031 RESID 146 (I): CB 32.400 32.400 38.866 -6.466 RESID 146 (I): H 8.325 8.325 7.725 0.600 RESID 147 (N): N 117.423 117.423 122.417 -4.994 RESID 147 (N): HA 4.900 4.900 4.897 0.003 RESID 147 (N): C 180.100 180.100 174.826 5.274 RESID 147 (N): CA 51.600 51.600 53.073 -1.473 RESID 147 (N): CB 38.600 38.600 39.273 -0.673 RESID 147 (N): H 7.642 7.642 8.282 -0.640 RESID 148 (T): N 106.259 106.259 114.327 -8.068 RESID 148 (T): HA 4.060 4.060 4.058 0.002 RESID 148 (T): C 181.300 181.300 174.499 6.801 RESID 148 (T): CA 58.600 58.600 64.671 -6.071 RESID 148 (T): CB 73.600 73.600 69.069 4.531 RESID 148 (T): H 7.198 7.198 7.816 -0.618 RESID 149 (A): N 122.734 122.734 118.818 3.916 RESID 149 (A): HA 3.200 3.200 2.530 0.670 RESID 149 (A): C 176.000 176.000 177.456 -1.456 RESID 149 (A): CA 55.300 55.300 52.055 3.245 RESID 149 (A): CB 17.700 17.700 18.041 -0.341 RESID 149 (A): H 7.921 7.921 7.380 0.541 RESID 150 (E): N 116.169 116.169 122.209 -6.040 RESID 150 (E): HA 3.790 3.790 3.970 -0.180 RESID 150 (E): C 174.600 174.600 177.993 -3.393 RESID 150 (E): CA 60.400 60.400 58.724 1.676 RESID 150 (E): CB 29.000 29.000 29.238 -0.238 RESID 150 (E): H 8.642 8.642 8.629 0.013 RESID 151 (R): N 118.824 118.824 120.350 -1.526 RESID 151 (R): HA 4.170 4.170 4.082 0.088 RESID 151 (R): CA 58.600 58.600 58.567 0.033 RESID 151 (R): CB 30.200 30.200 28.899 1.301 RESID 151 (R): H 7.807 7.807 8.461 -0.654 RESID 152 (L): HA 3.980 3.980 4.028 -0.048 RESID 152 (L): C 176.200 176.200 178.067 -1.867 RESID 152 (L): CA 57.900 57.900 57.276 0.624 RESID 152 (L): CB 41.500 41.500 41.548 -0.048 RESID 152 (L): H 7.880 7.880 7.824 0.056 RESID 153 (L): N 119.653 119.653 118.197 1.456 RESID 153 (L): HA 3.910 3.910 3.869 0.041 RESID 153 (L): C 174.800 174.800 178.545 -3.745 RESID 153 (L): CA 57.900 57.900 57.512 0.388 RESID 153 (L): CB 40.400 40.400 40.883 -0.483 RESID 153 (L): H 8.835 8.835 8.325 0.510 RESID 154 (A): N 123.899 123.899 121.161 2.738 RESID 154 (A): HA 4.240 4.240 3.991 0.249 RESID 154 (A): C 174.300 174.300 178.604 -4.304 RESID 154 (A): CA 55.000 55.000 54.175 0.825 RESID 154 (A): CB 17.800 17.800 18.425 -0.625 RESID 154 (A): H 7.883 7.883 8.118 -0.235 RESID 155 (A): N 122.881 122.881 121.425 1.456 RESID 155 (A): HA 4.320 4.320 4.109 0.211 RESID 155 (A): C 175.200 175.200 179.743 -4.543 RESID 155 (A): CA 55.100 55.100 54.773 0.327 RESID 155 (A): CB 17.800 17.800 18.330 -0.530 RESID 155 (A): H 7.821 7.821 8.329 -0.508 RESID 156 (K): N 119.302 119.302 120.303 -1.001 RESID 156 (K): HA 3.800 3.800 3.994 -0.194 RESID 156 (K): C 176.900 176.900 178.619 -1.719 RESID 156 (K): CA 60.300 60.300 58.906 1.394 RESID 156 (K): CB 31.600 31.600 32.180 -0.580 RESID 156 (K): H 8.587 8.587 7.655 0.932 RESID 157 (A): N 121.797 121.797 120.924 0.873 RESID 157 (A): HA 4.310 4.310 4.281 0.029 RESID 157 (A): C 174.700 174.700 179.575 -4.875 RESID 157 (A): CA 55.000 55.000 54.743 0.257 RESID 157 (A): CB 17.800 17.800 18.188 -0.388 RESID 157 (A): H 8.219 8.219 7.767 0.452 RESID 158 (Q): N 118.698 118.698 116.808 1.890 RESID 158 (Q): HA 4.140 4.140 4.174 -0.034 RESID 158 (Q): C 175.200 175.200 177.963 -2.763 RESID 158 (Q): CA 59.000 59.000 58.363 0.637 RESID 158 (Q): CB 28.100 28.100 28.868 -0.768 RESID 158 (Q): H 7.887 7.887 8.111 -0.224 RESID 159 (I): N 120.466 120.466 121.590 -1.124 RESID 159 (I): HA 3.650 3.650 3.733 -0.083 RESID 159 (I): C 176.900 176.900 178.243 -1.343 RESID 159 (I): CA 65.400 65.400 63.157 2.243 RESID 159 (I): CB 37.600 37.600 36.842 0.758 RESID 159 (I): H 8.033 8.033 8.451 -0.418 RESID 160 (E): N 119.910 119.910 119.561 0.349 RESID 160 (E): HA 3.770 3.770 3.885 -0.115 RESID 160 (E): C 175.300 175.300 179.126 -3.826 RESID 160 (E): CA 60.300 60.300 59.679 0.621 RESID 160 (E): CB 30.100 30.100 29.091 1.009 RESID 160 (E): H 8.900 8.900 8.054 0.846 RESID 161 (N): N 118.514 118.514 118.125 0.389 RESID 161 (N): HA 4.470 4.470 4.379 0.091 RESID 161 (N): C 176.800 176.800 177.542 -0.742 RESID 161 (N): CA 56.500 56.500 55.873 0.627 RESID 161 (N): CB 38.100 38.100 37.762 0.338 RESID 161 (N): H 8.514 8.514 7.589 0.925 RESID 162 (Q): N 119.095 119.095 119.305 -0.210 RESID 162 (Q): HA 4.120 4.120 3.984 0.136 RESID 162 (Q): C 175.200 175.200 178.165 -2.965 RESID 162 (Q): CA 58.900 58.900 59.321 -0.421 RESID 162 (Q): CB 28.900 28.900 28.402 0.498 RESID 162 (Q): H 7.955 7.955 7.743 0.212 RESID 163 (L): N 118.907 118.907 119.695 -0.788 RESID 163 (L): HA 4.010 4.010 4.133 -0.123 RESID 163 (L): C 176.400 176.400 178.599 -2.199 RESID 163 (L): CA 57.800 57.800 57.879 -0.079 RESID 163 (L): CB 40.700 40.700 41.504 -0.804 RESID 163 (L): H 8.687 8.687 7.279 1.408 RESID 164 (K): N 120.683 120.683 119.081 1.602 RESID 164 (K): HA 4.000 4.000 4.075 -0.075 RESID 164 (K): C 176.100 176.100 178.986 -2.886 RESID 164 (K): CA 60.000 60.000 59.233 0.767 RESID 164 (K): CB 32.300 32.300 32.472 -0.172 RESID 164 (K): H 8.034 8.034 7.891 0.143 RESID 165 (V): N 119.207 119.207 119.509 -0.302 RESID 165 (V): HA 3.750 3.750 3.840 -0.090 RESID 165 (V): C 175.900 175.900 177.627 -1.727 RESID 165 (V): CA 66.100 66.100 65.502 0.598 RESID 165 (V): CB 31.700 31.700 32.512 -0.812 RESID 165 (V): H 7.336 7.336 8.104 -0.768 RESID 166 (V): N 119.062 119.062 119.273 -0.211 RESID 166 (V): HA 3.590 3.590 3.681 -0.091 RESID 166 (V): C 176.000 176.000 178.595 -2.595 RESID 166 (V): CA 66.600 66.600 66.360 0.240 RESID 166 (V): CB 31.500 31.500 31.013 0.487 RESID 166 (V): H 7.640 7.640 8.505 -0.865 RESID 167 (K): N 121.073 121.073 120.330 0.743 RESID 167 (K): HA 3.650 3.650 3.988 -0.338 RESID 167 (K): C 175.100 175.100 178.555 -3.455 RESID 167 (K): CA 60.600 60.600 59.674 0.926 RESID 167 (K): CB 33.000 33.000 32.159 0.841 RESID 167 (K): H 8.717 8.717 8.025 0.692 RESID 168 (E): N 119.578 119.578 118.451 1.127 RESID 168 (E): HA 4.070 4.070 4.101 -0.031 RESID 168 (E): C 175.400 175.400 178.312 -2.912 RESID 168 (E): CA 59.100 59.100 58.822 0.278 RESID 168 (E): CB 29.200 29.200 29.328 -0.127 RESID 168 (E): H 8.366 8.366 7.801 0.565 RESID 169 (K): N 118.505 118.505 117.407 1.098 RESID 169 (K): HA 4.170 4.170 4.112 0.058 RESID 169 (K): C 177.100 177.100 177.544 -0.444 RESID 169 (K): CA 57.900 57.900 56.624 1.276 RESID 169 (K): CB 32.100 32.100 31.463 0.637 RESID 169 (K): H 7.873 7.873 7.574 0.299 RESID 170 (Q): N 114.942 114.942 115.603 -0.661 RESID 170 (Q): HA 4.180 4.180 3.960 0.220 RESID 170 (Q): C 178.500 178.500 175.486 3.014 RESID 170 (Q): CA 55.300 55.300 57.238 -1.938 RESID 170 (Q): CB 27.600 27.600 28.947 -1.347 RESID 170 (Q): H 7.674 7.674 7.787 -0.113 RESID 171 (N): N 116.214 116.214 114.251 1.963 RESID 171 (N): HA 4.540 4.540 4.823 -0.283 RESID 171 (N): C 180.300 180.300 173.698 6.602 RESID 171 (N): CA 53.900 53.900 52.971 0.929 RESID 171 (N): CB 38.100 38.100 40.082 -1.982 RESID 171 (N): H 7.720 7.720 7.535 0.185 RESID 172 (I): N 119.025 119.025 119.596 -0.571 RESID 172 (I): HA 4.240 4.240 4.233 0.007 RESID 172 (I): C 178.400 178.400 175.550 2.850 RESID 172 (I): CA 60.300 60.300 61.530 -1.230 RESID 172 (I): CB 38.400 38.400 39.613 -1.213 RESID 172 (I): H 8.267 8.267 8.481 -0.214 RESID 173 (E): N 124.603 124.603 119.365 5.238 RESID 173 (E): HA 4.260 4.260 3.955 0.305 RESID 173 (E): C 178.300 178.300 175.181 3.119 RESID 173 (E): CA 56.600 56.600 56.614 -0.014 RESID 173 (E): CB 30.200 30.200 29.585 0.615 RESID 173 (E): H 8.502 8.502 8.501 0.001 RESID 174 (N): N 120.404 120.404 118.610 1.794 RESID 174 (N): HA 4.700 4.700 4.504 0.196 RESID 174 (N): C 178.800 178.800 174.675 4.125 RESID 174 (N): CA 53.400 53.400 53.576 -0.176 RESID 174 (N): CB 38.800 38.800 38.934 -0.134 RESID 174 (N): H 8.546 8.546 8.185 0.361 RESID 175 (G): N 109.651 109.651 112.172 -2.521 RESID 175 (G): C 179.500 179.500 174.069 5.431 RESID 175 (G): CA 45.700 45.700 44.238 1.462 RESID 175 (G): H 8.513 8.513 8.464 0.049 RESID 176 (G): N 108.998 108.998 106.465 2.533 RESID 176 (G): C 180.500 180.500 174.092 6.408 RESID 176 (G): CA 45.400 45.400 44.471 0.929 RESID 176 (G): H 8.445 8.445 8.295 0.150 RESID 177 (E): N 120.799 120.799 116.171 4.628 RESID 177 (E): HA 4.270 4.270 4.261 0.009 RESID 177 (E): C 177.900 177.900 176.013 1.887 RESID 177 (E): CA 56.700 56.700 56.480 0.220 RESID 177 (E): CB 30.200 30.200 30.061 0.139 RESID 177 (E): H 8.353 8.353 8.426 -0.073 RESID 178 (K): N 122.519 122.519 121.597 0.922 RESID 178 (K): HA 4.290 4.290 4.337 -0.047 RESID 178 (K): C 177.900 177.900 176.267 1.633 RESID 178 (K): CA 56.500 56.500 56.862 -0.362 RESID 178 (K): CB 32.700 32.700 32.183 0.517 RESID 178 (K): H 8.390 8.390 8.185 0.205 RESID 179 (K): N 122.058 122.058 121.874 0.184 RESID 179 (K): HA 4.260 4.260 4.525 -0.265 RESID 179 (K): C 178.300 178.300 178.071 0.229 RESID 179 (K): CA 56.500 56.500 57.237 -0.737 RESID 179 (K): CB 32.700 32.700 33.338 -0.638 RESID 179 (K): H 8.295 8.295 8.276 0.019 RESID 180 (N): N 119.356 119.356 119.018 0.338 RESID 180 (N): HA 4.700 4.700 4.528 0.172 RESID 180 (N): C 179.700 179.700 176.854 2.846 RESID 180 (N): CA 53.200 53.200 54.984 -1.784 RESID 180 (N): CB 38.700 38.700 37.498 1.202 RESID 180 (N): H 8.424 8.424 8.931 -0.507 RESID 181 (N): N 119.561 119.561 118.284 1.277 RESID 181 (N): HA 4.690 4.690 4.394 0.296 RESID 181 (N): C 179.200 179.200 176.542 2.658 RESID 181 (N): CA 53.300 53.300 56.247 -2.947 RESID 181 (N): CB 38.700 38.700 38.368 0.332 RESID 181 (N): H 8.394 8.394 8.317 0.077 RESID 182 (K): N 121.540 121.540 119.363 2.177 RESID 182 (K): HA 4.320 4.320 4.045 0.275 RESID 182 (K): C 177.900 177.900 177.450 0.450 RESID 182 (K): CA 56.500 56.500 58.018 -1.518 RESID 182 (K): CB 32.800 32.800 32.373 0.427 RESID 182 (K): H 8.304 8.304 7.678 0.626 RESID 183 (S): N 116.603 116.603 115.625 0.978 RESID 183 (S): HA 4.460 4.460 4.292 0.168 RESID 183 (S): C 180.300 180.300 175.271 5.029 RESID 183 (S): CA 58.700 58.700 60.328 -1.629 RESID 183 (S): CB 63.800 63.800 63.361 0.438 RESID 183 (S): H 8.257 8.257 7.586 0.671 RESID 184 (K): N 123.544 123.544 119.235 4.309 RESID 184 (K): HA 4.330 4.330 4.015 0.315 RESID 184 (K): C 178.300 178.300 175.242 3.058 RESID 184 (K): CA 56.400 56.400 56.461 -0.061 RESID 184 (K): CB 33.000 33.000 30.908 2.092 RESID 184 (K): H 8.309 8.309 8.176 0.133 RESID 185 (K): N 122.892 122.892 119.750 3.142 RESID 185 (K): HA 4.280 4.280 4.160 0.120 RESID 185 (K): C 178.300 178.300 177.566 0.734 RESID 185 (K): CA 56.300 56.300 56.276 0.024 RESID 185 (K): CB 33.200 33.200 32.667 0.533 RESID 185 (K): H 8.265 8.265 8.094 0.171 RESID 186 (K): N 123.989 123.989 124.406 -0.417 RESID 186 (K): HA 4.290 4.290 4.412 -0.122 RESID 186 (K): C 179.100 179.100 176.868 2.232 RESID 186 (K): CA 56.400 56.400 55.485 0.915 RESID 186 (K): CB 33.100 33.100 31.330 1.770 RESID 186 (K): H 8.357 8.357 8.536 -0.179 N HA C CA CB H RESID 23 (I): 0.509 0.293 1.916 -0.421 0.709 0.014 RESID 24 (G): 5.043 ----- 5.869 0.292 ----- 0.357 RESID 25 (L): 6.276 0.008 -0.338 1.203 0.090 0.558 RESID 26 (V): 2.283 0.042 1.840 0.016 2.741 -0.186 RESID 27 (E): -3.223 0.061 0.280 -1.144 -0.056 -0.145 RESID 28 (R): 4.809 -0.036 2.161 0.707 -0.223 0.252 RESID 29 (T): -2.768 -0.094 5.688 -0.338 0.460 0.044 RESID 30 (N): -3.345 -0.217 3.556 1.169 -0.304 0.011 RESID 31 (A): 4.864 -0.158 -3.474 1.955 -0.605 0.695 RESID 32 (A): 1.288 0.141 -4.112 1.879 -1.030 0.095 RESID 33 (L): 4.769 0.281 -1.265 1.497 0.377 0.241 RESID 34 (E): 4.407 -0.153 -2.782 1.526 0.220 0.053 RESID 35 (S): -0.779 -0.009 ----- 0.640 0.329 -0.119 RESID 36 (S): -2.370 0.032 0.484 0.900 ----- 0.277 RESID 37 (S): 1.646 0.621 2.778 1.041 -0.623 0.449 RESID 38 (K): 1.916 -0.041 -2.427 1.132 -0.145 0.552 RESID 39 (D): 0.733 -0.154 -1.649 1.415 0.508 0.294 RESID 40 (L): 1.360 0.071 -1.466 1.349 -0.722 0.052 RESID 41 (K): 1.549 -0.173 -3.478 1.386 -0.153 0.659 RESID 42 (N): 0.630 -0.061 -0.508 1.793 -0.016 0.216 RESID 43 (K): 1.293 0.077 -3.258 0.901 0.563 0.936 RESID 44 (I): 0.434 -0.206 -0.414 1.154 -1.251 1.148 RESID 45 (L): 0.875 0.142 -2.642 0.376 1.292 -0.663 RESID 46 (K): 2.140 -0.074 -3.085 1.304 -0.772 0.378 RESID 47 (I): 2.821 0.070 -2.705 1.288 1.574 0.280 RESID 48 (K): 1.672 0.346 -2.658 0.793 1.428 0.825 RESID 49 (K): 2.151 0.233 -3.778 0.950 0.591 0.840 RESID 50 (E): 2.018 0.158 -3.102 -0.492 -0.265 0.368 RESID 51 (A): 0.756 0.258 -5.802 -0.172 -0.260 0.644 RESID 52 (T): -0.073 0.419 -2.006 -0.994 0.614 0.731 RESID 53 (G): 2.543 ----- 4.661 0.799 ----- 0.086 RESID 54 (K): -0.843 0.113 1.017 0.952 1.317 -0.280 RESID 55 (G): 0.125 ----- 5.720 -0.099 ----- 0.285 RESID 56 (V): 0.769 -0.327 3.002 0.690 -1.105 0.380 RESID 57 (L): 2.812 0.201 1.521 -1.926 0.721 -0.496 RESID 58 (F): -1.386 -0.447 1.590 1.155 -2.347 -0.081 RESID 59 (E): -2.234 -0.042 1.820 -1.432 0.261 -0.036 RESID 60 (A): 2.885 0.134 0.895 1.734 0.787 0.431 RESID 61 (F): -1.019 0.645 3.209 1.106 0.917 0.465 RESID 62 (T): 1.812 0.309 5.684 -1.037 2.835 -0.896 RESID 63 (G): 3.335 ----- 6.419 0.066 ----- -0.063 RESID 64 (L): ----- -0.410 1.273 1.860 1.041 ----- RESID 65 (K): 4.154 0.537 0.765 -1.310 1.647 0.018 RESID 66 (T): 7.505 0.324 3.596 -2.452 2.482 -0.126 RESID 67 (G): 1.426 ----- 4.707 -0.093 ----- -0.347 RESID 68 (S): -1.224 0.032 4.924 -1.146 1.340 0.510 RESID 69 (K): 3.524 0.111 0.246 -1.243 0.331 1.123 RESID 70 (V): 3.956 0.665 1.077 -3.212 3.269 0.423 RESID 71 (T): 8.541 0.167 4.342 -0.511 0.940 0.192 RESID 72 (S): 0.543 0.228 2.790 -2.392 0.492 0.088 RESID 73 (G): 3.379 ----- 5.749 0.673 ----- 0.747 RESID 74 (G): 0.399 ----- 5.116 0.943 ----- 0.822 RESID 75 (L): ----- 0.033 -1.371 1.871 0.292 ----- RESID 76 (A): -1.034 -0.009 -3.829 1.020 -0.221 0.280 RESID 77 (L): 1.750 -0.248 -1.207 1.293 -0.893 0.247 RESID 78 (R): 0.576 0.270 -2.696 -0.053 0.983 -0.178 RESID 79 (E): -1.271 -0.221 -2.531 1.519 0.377 0.863 RESID 80 (A): -0.523 0.058 -3.183 0.426 -0.274 0.180 RESID 81 (K): -2.160 -0.266 -3.213 2.213 1.099 0.728 RESID 82 (V): -2.909 -0.262 -1.104 2.433 0.753 0.274 RESID 83 (Q): 0.660 0.030 -2.414 1.081 0.393 0.839 RESID 84 (A): -2.464 -0.314 -5.369 0.364 0.342 0.009 RESID 85 (I): 4.204 -0.238 -2.229 2.262 0.968 0.536 RESID 86 (V): 5.886 0.031 -3.321 0.228 0.301 1.350 RESID 87 (E): 0.353 0.102 -4.176 -0.065 -1.054 0.134 RESID 88 (T): 8.949 -0.104 1.201 3.429 -1.429 0.655 RESID 89 (G): -0.427 ----- 2.984 0.572 ----- 0.675 RESID 90 (K): -0.244 -0.006 -2.268 1.291 0.134 -0.391 RESID 91 (F): 0.203 0.039 1.138 1.105 0.377 -0.173 RESID 92 (L): -2.742 -0.371 -1.608 0.044 -1.721 -0.021 RESID 93 (K): 0.983 -0.202 -1.675 0.422 -0.449 -0.096 RESID 94 (I): 6.016 -0.132 -0.645 1.418 -1.652 0.057 RESID 95 (I): -1.562 -0.061 0.238 -1.304 -2.551 0.498 RESID 96 (E): 1.347 -0.234 -0.950 0.556 1.443 -0.303 RESID 97 (E): -1.170 -0.286 -4.051 1.442 0.360 0.694 RESID 98 (E): -1.108 -0.283 -2.515 0.886 -0.345 0.838 RESID 99 (A): -1.317 -0.138 -4.423 0.867 0.179 1.134 RESID 100 (L): -4.052 -0.054 -5.404 -0.097 0.721 0.213 RESID 101 (K): 0.024 0.095 -2.658 0.265 0.761 -0.215 RESID 102 (L): -2.094 0.583 -1.459 -3.032 1.969 -0.310 RESID 103 (K): 2.318 -0.057 -1.032 1.251 0.715 -0.080 RESID 104 (E): 0.040 0.408 -2.052 -1.037 0.674 0.345 RESID 105 (T): -0.783 0.313 2.207 -1.323 0.833 -0.162 RESID 106 (G): -1.367 ----- 7.142 -0.195 ----- 0.754 RESID 107 (N): -1.134 0.329 2.906 -1.582 1.041 0.556 RESID 108 (S): -6.315 0.099 1.896 -0.057 0.245 -0.230 RESID 109 (G): -2.132 ----- 1.182 -0.164 ----- -0.197 RESID 110 (Q): 0.744 0.014 -2.496 0.141 0.091 0.179 RESID 111 (F): -0.427 -0.029 ----- 0.951 -0.917 -0.581 RESID 112 (L): -1.410 0.200 -3.125 -0.069 0.011 -0.289 RESID 113 (A): 0.062 0.163 -6.407 0.128 -0.009 0.230 RESID 114 (M): -0.507 0.104 -0.517 2.886 2.887 0.179 RESID 115 (F): 1.102 0.049 0.589 -0.704 -0.461 0.563 RESID 116 (D): 1.341 -0.302 -2.048 1.924 -0.948 0.526 RESID 117 (L): 1.154 -0.050 -2.718 0.388 0.014 0.631 RESID 118 (M): -0.319 -0.127 -1.118 2.301 1.037 -0.018 RESID 119 (L): 2.498 -0.273 -2.552 1.613 -0.314 0.787 RESID 120 (E): -1.216 -0.273 -4.258 0.277 -0.004 -0.553 RESID 121 (V): 2.757 -0.146 -0.952 0.400 -0.350 0.396 RESID 122 (V): 2.789 -0.136 -0.615 3.068 -0.357 0.257 RESID 123 (E): 3.103 0.110 -3.697 0.832 -0.275 0.674 RESID 124 (S): 1.391 ----- 1.853 0.830 ----- -0.037 RESID 125 (L): -3.107 0.053 -2.477 -0.343 -0.279 -0.203 RESID 126 (E): 1.694 -0.303 -4.088 0.668 -0.764 0.131 RESID 127 (D): -0.992 -0.028 -1.413 -0.086 -0.020 -0.075 RESID 128 (V): -7.518 -0.156 4.871 -2.743 0.509 -0.669 RESID 129 (G): -5.882 ----- 5.567 0.247 ----- -0.542 RESID 130 (I): 0.730 0.007 5.348 0.091 -2.084 0.158 RESID 131 (I): -0.361 -0.313 1.840 0.674 3.439 -0.314 RESID 132 (G): -1.137 ----- 3.628 2.035 ----- 0.670 RESID 133 (L): -0.482 -0.253 -0.304 3.000 2.436 -0.766 RESID 134 (K): -1.907 -0.268 -0.381 0.815 -0.197 0.600 RESID 135 (A): -1.253 -0.054 -5.312 0.410 0.142 -0.267 RESID 136 (R): -1.227 0.033 -2.793 0.108 -0.435 0.050 RESID 137 (V): -0.411 0.098 -1.604 0.373 -0.338 -0.120 RESID 138 (L): 1.423 0.137 -4.035 -0.495 0.224 0.690 RESID 139 (E): 2.923 0.125 -3.174 0.127 0.250 0.096 RESID 140 (E): -2.533 0.097 -2.780 -0.630 0.199 -0.138 RESID 141 (S): -0.037 -0.032 2.749 -1.234 1.129 -0.146 RESID 142 (K): -1.553 0.079 -1.065 -0.456 -0.389 -0.563 RESID 143 (N): -0.312 0.080 4.273 -0.218 0.115 0.089 RESID 144 (N): 1.890 0.069 ----- -0.202 -1.974 0.108 RESID 145 (P): ----- 0.041 ----- -0.503 1.248 ----- RESID 146 (I): -1.688 -0.214 6.546 -4.031 -6.466 0.600 RESID 147 (N): -4.994 0.003 5.274 -1.473 -0.673 -0.640 RESID 148 (T): -8.068 0.002 6.801 -6.071 4.531 -0.618 RESID 149 (A): 3.916 0.670 -1.456 3.245 -0.341 0.541 RESID 150 (E): -6.040 -0.180 -3.393 1.676 -0.238 0.013 RESID 151 (R): -1.526 0.088 ----- 0.033 1.301 -0.654 RESID 152 (L): ----- -0.048 -1.867 0.624 -0.048 0.056 RESID 153 (L): 1.456 0.041 -3.745 0.388 -0.483 0.510 RESID 154 (A): 2.738 0.249 -4.304 0.825 -0.625 -0.235 RESID 155 (A): 1.456 0.211 -4.543 0.327 -0.530 -0.508 RESID 156 (K): -1.001 -0.194 -1.719 1.394 -0.580 0.932 RESID 157 (A): 0.873 0.029 -4.875 0.257 -0.388 0.452 RESID 158 (Q): 1.890 -0.034 -2.763 0.637 -0.768 -0.224 RESID 159 (I): -1.124 -0.083 -1.343 2.243 0.758 -0.418 RESID 160 (E): 0.349 -0.115 -3.826 0.621 1.009 0.846 RESID 161 (N): 0.389 0.091 -0.742 0.627 0.338 0.925 RESID 162 (Q): -0.210 0.136 -2.965 -0.421 0.498 0.212 RESID 163 (L): -0.788 -0.123 -2.199 -0.079 -0.804 1.408 RESID 164 (K): 1.602 -0.075 -2.886 0.767 -0.172 0.143 RESID 165 (V): -0.302 -0.090 -1.727 0.598 -0.812 -0.768 RESID 166 (V): -0.211 -0.091 -2.595 0.240 0.487 -0.865 RESID 167 (K): 0.743 -0.338 -3.455 0.926 0.841 0.692 RESID 168 (E): 1.127 -0.031 -2.912 0.278 -0.127 0.565 RESID 169 (K): 1.098 0.058 -0.444 1.276 0.637 0.299 RESID 170 (Q): -0.661 0.220 3.014 -1.938 -1.347 -0.113 RESID 171 (N): 1.963 -0.283 6.602 0.929 -1.982 0.185 RESID 172 (I): -0.571 0.007 2.850 -1.230 -1.213 -0.214 RESID 173 (E): 5.238 0.305 3.119 -0.014 0.615 0.001 RESID 174 (N): 1.794 0.196 4.125 -0.176 -0.134 0.361 RESID 175 (G): -2.521 ----- 5.431 1.462 ----- 0.049 RESID 176 (G): 2.533 ----- 6.408 0.929 ----- 0.150 RESID 177 (E): 4.628 0.009 1.887 0.220 0.139 -0.073 RESID 178 (K): 0.922 -0.047 1.633 -0.362 0.517 0.205 RESID 179 (K): 0.184 -0.265 0.229 -0.737 -0.638 0.019 RESID 180 (N): 0.338 0.172 2.846 -1.784 1.202 -0.507 RESID 181 (N): 1.277 0.296 2.658 -2.947 0.332 0.077 RESID 182 (K): 2.177 0.275 0.450 -1.518 0.427 0.626 RESID 183 (S): 0.978 0.168 5.029 -1.629 0.438 0.671 RESID 184 (K): 4.309 0.315 3.058 -0.061 2.092 0.133 RESID 185 (K): 3.142 0.120 0.734 0.024 0.533 0.171 RESID 186 (K): -0.417 -0.122 2.232 0.915 1.770 -0.179 DATA CS_STAT_INFO N RMS: 2.756 ppm Count: 160 Average Difference: -0.570 +/- 2.705 ppm DATA CS_STAT_INFO HA RMS: 0.227 ppm Count: 169 Average Difference: -0.038 +/- 0.224 ppm DATA CS_STAT_INFO C RMS: 3.288 ppm Count: 160 Average Difference: 0.072 +/- 3.298 ppm DATA CS_STAT_INFO CA RMS: 1.386 ppm Count: 165 Average Difference: -0.294 +/- 1.359 ppm DATA CS_STAT_INFO CB RMS: 1.231 ppm Count: 149 Average Difference: -0.188 +/- 1.220 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 161 Average Difference: -0.181 +/- 0.463 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 22 (S): HA 4.320 4.320 4.311 0.009 RESID 22 (S): C 178.300 178.300 173.563 4.737 RESID 22 (S): CA 58.200 58.200 58.885 -0.685 RESID 22 (S): CB 63.600 63.600 62.722 0.878 RESID 23 (I): N 122.504 122.504 122.580 -0.076 RESID 23 (I): HA 4.170 4.170 4.088 0.082 RESID 23 (I): C 178.300 178.300 177.833 0.467 RESID 23 (I): CA 61.600 61.600 62.443 -0.843 RESID 23 (I): CB 38.600 38.600 38.289 0.311 RESID 23 (I): H 8.230 8.230 8.106 0.124 RESID 24 (G): N 112.967 112.967 113.482 -0.515 RESID 24 (G): C 180.700 180.700 174.665 6.035 RESID 24 (G): CA 45.300 45.300 44.796 0.504 RESID 24 (G): H 8.480 8.480 8.586 -0.106 RESID 25 (L): N 121.844 121.844 117.629 4.215 RESID 25 (L): HA 4.270 4.270 4.007 0.263 RESID 25 (L): C 176.900 176.900 176.195 0.705 RESID 25 (L): CA 56.000 56.000 56.057 -0.057 RESID 25 (L): CB 42.400 42.400 41.408 0.992 RESID 25 (L): H 8.053 8.053 7.559 0.494 RESID 26 (V): N 120.966 120.966 119.012 1.954 RESID 26 (V): HA 3.940 3.940 4.223 -0.283 RESID 26 (V): C 178.300 178.300 175.442 2.858 RESID 26 (V): CA 63.300 63.300 61.089 2.211 RESID 26 (V): CB 32.400 32.400 34.706 -2.306 RESID 26 (V): H 8.164 8.164 7.900 0.264 RESID 27 (E): N 123.816 123.816 127.067 -3.251 RESID 27 (E): HA 4.190 4.190 4.563 -0.373 RESID 27 (E): C 177.500 177.500 176.559 0.941 RESID 27 (E): CA 57.500 57.500 56.486 1.014 RESID 27 (E): CB 30.000 30.000 30.127 -0.127 RESID 27 (E): H 8.468 8.468 8.634 -0.166 RESID 28 (R): N 121.551 121.551 118.736 2.815 RESID 28 (R): HA 4.300 4.300 4.030 0.270 RESID 28 (R): C 177.300 177.300 175.706 1.594 RESID 28 (R): CA 57.100 57.100 57.517 -0.417 RESID 28 (R): CB 30.500 30.500 29.505 0.995 RESID 28 (R): H 8.362 8.362 8.429 -0.067 RESID 29 (T): N 115.659 115.659 113.893 1.766 RESID 29 (T): HA 4.230 4.230 4.538 -0.308 RESID 29 (T): C 180.200 180.200 173.764 6.436 RESID 29 (T): CA 63.000 63.000 61.912 1.088 RESID 29 (T): CB 69.600 69.600 69.961 -0.361 RESID 29 (T): H 8.116 8.116 8.131 -0.015 RESID 30 (N): N 120.773 120.773 124.292 -3.519 RESID 30 (N): HA 4.610 4.610 4.843 -0.233 RESID 30 (N): C 178.800 178.800 176.316 2.484 RESID 30 (N): CA 54.000 54.000 53.216 0.784 RESID 30 (N): CB 38.500 38.500 39.578 -1.078 RESID 30 (N): H 8.645 8.645 8.845 -0.200 RESID 31 (A): N 125.415 125.415 123.733 1.682 RESID 31 (A): HA 4.180 4.180 3.856 0.324 RESID 31 (A): C 174.900 174.900 178.079 -3.179 RESID 31 (A): CA 55.100 55.100 54.114 0.986 RESID 31 (A): CB 18.500 18.500 18.217 0.283 RESID 31 (A): H 8.423 8.423 8.456 -0.033 RESID 32 (A): N 122.070 122.070 120.890 1.180 RESID 32 (A): HA 4.220 4.220 3.962 0.258 RESID 32 (A): C 173.500 173.500 178.351 -4.851 RESID 32 (A): CA 55.000 55.000 53.724 1.276 RESID 32 (A): CB 17.900 17.900 19.027 -1.127 RESID 32 (A): H 8.201 8.201 7.668 0.533 RESID 33 (L): N 119.724 119.724 116.557 3.167 RESID 33 (L): HA 4.190 4.190 3.897 0.293 RESID 33 (L): C 175.400 175.400 177.744 -2.344 RESID 33 (L): CA 57.500 57.500 55.708 1.792 RESID 33 (L): CB 41.900 41.900 40.638 1.262 RESID 33 (L): H 8.320 8.320 7.922 0.398 RESID 34 (E): N 121.272 121.272 120.660 0.612 RESID 34 (E): HA 3.980 3.980 3.968 0.012 RESID 34 (E): C 175.400 175.400 178.550 -3.150 RESID 34 (E): CA 60.000 60.000 59.588 0.412 RESID 34 (E): CB 29.400 29.400 29.349 0.051 RESID 34 (E): H 8.505 8.505 8.550 -0.045 RESID 35 (S): N 114.596 114.596 114.712 -0.116 RESID 35 (S): HA 4.200 4.200 4.267 -0.067 RESID 35 (S): CA 61.800 61.800 61.496 0.304 RESID 35 (S): CB 62.600 62.600 62.242 0.358 RESID 35 (S): H 8.322 8.322 8.227 0.095 RESID 36 (S): N 117.044 117.044 116.840 0.204 RESID 36 (S): HA 4.400 4.400 4.244 0.156 RESID 36 (S): C 177.000 177.000 176.451 0.549 RESID 36 (S): CA 62.400 62.400 61.575 0.825 RESID 36 (S): H 8.100 8.100 8.307 -0.207 RESID 37 (S): N 118.600 118.600 117.164 1.436 RESID 37 (S): HA 4.200 4.200 4.035 0.165 RESID 37 (S): C 178.800 178.800 176.235 2.565 RESID 37 (S): CA 61.700 61.700 61.455 0.245 RESID 37 (S): CB 62.400 62.400 62.986 -0.586 RESID 37 (S): H 8.488 8.488 8.537 -0.049 RESID 38 (K): N 123.694 123.694 120.227 3.467 RESID 38 (K): HA 3.950 3.950 3.933 0.017 RESID 38 (K): C 175.700 175.700 178.093 -2.393 RESID 38 (K): CA 60.000 60.000 59.358 0.642 RESID 38 (K): CB 32.100 32.100 32.144 -0.044 RESID 38 (K): H 7.778 7.778 7.330 0.448 RESID 39 (D): N 119.528 119.528 118.788 0.740 RESID 39 (D): HA 4.430 4.430 4.533 -0.103 RESID 39 (D): C 176.100 176.100 178.044 -1.944 RESID 39 (D): CA 57.300 57.300 56.367 0.933 RESID 39 (D): CB 41.000 41.000 40.570 0.430 RESID 39 (D): H 8.073 8.073 7.368 0.705 RESID 40 (L): N 120.811 120.811 120.937 -0.126 RESID 40 (L): HA 4.140 4.140 3.932 0.208 RESID 40 (L): C 176.400 176.400 178.075 -1.675 RESID 40 (L): CA 57.800 57.800 57.148 0.652 RESID 40 (L): CB 40.700 40.700 41.346 -0.646 RESID 40 (L): H 7.913 7.913 7.201 0.712 RESID 41 (K): N 119.058 119.058 115.431 3.627 RESID 41 (K): HA 3.790 3.790 3.909 -0.119 RESID 41 (K): C 175.100 175.100 178.779 -3.679 RESID 41 (K): CA 60.500 60.500 58.755 1.744 RESID 41 (K): CB 32.000 32.000 31.465 0.535 RESID 41 (K): H 8.211 8.211 7.574 0.637 RESID 42 (N): N 117.136 117.136 115.338 1.798 RESID 42 (N): HA 4.510 4.510 4.472 0.038 RESID 42 (N): C 176.500 176.500 176.401 0.099 RESID 42 (N): CA 56.200 56.200 54.713 1.487 RESID 42 (N): CB 38.100 38.100 38.545 -0.445 RESID 42 (N): H 7.973 7.973 7.696 0.277 RESID 43 (K): N 122.912 122.912 121.575 1.337 RESID 43 (K): HA 4.090 4.090 3.982 0.108 RESID 43 (K): C 175.500 175.500 178.959 -3.459 RESID 43 (K): CA 59.700 59.700 58.823 0.877 RESID 43 (K): CB 32.500 32.500 31.462 1.038 RESID 43 (K): H 8.381 8.381 7.287 1.094 RESID 44 (I): N 120.306 120.306 120.229 0.077 RESID 44 (I): HA 3.570 3.570 3.629 -0.059 RESID 44 (I): C 177.200 177.200 177.032 0.168 RESID 44 (I): CA 64.900 64.900 64.261 0.639 RESID 44 (I): CB 36.500 36.500 37.652 -1.152 RESID 44 (I): H 8.677 8.677 7.382 1.295 RESID 45 (L): N 119.402 119.402 118.800 0.602 RESID 45 (L): HA 4.000 4.000 3.751 0.249 RESID 45 (L): C 175.100 175.100 178.566 -3.466 RESID 45 (L): CA 58.300 58.300 58.145 0.155 RESID 45 (L): CB 41.400 41.400 41.184 0.216 RESID 45 (L): H 7.693 7.693 8.447 -0.754 RESID 46 (K): N 121.303 121.303 119.051 2.252 RESID 46 (K): HA 4.010 4.010 4.092 -0.082 RESID 46 (K): C 175.600 175.600 178.751 -3.151 RESID 46 (K): CA 60.100 60.100 58.626 1.474 RESID 46 (K): CB 32.300 32.300 32.048 0.252 RESID 46 (K): H 7.788 7.788 7.528 0.260 RESID 47 (I): N 122.699 122.699 120.638 2.061 RESID 47 (I): HA 3.740 3.740 3.632 0.108 RESID 47 (I): C 175.500 175.500 178.296 -2.796 RESID 47 (I): CA 65.300 65.300 64.362 0.938 RESID 47 (I): CB 38.500 38.500 36.767 1.733 RESID 47 (I): H 8.503 8.503 7.344 1.159 RESID 48 (K): N 121.252 121.252 118.145 3.107 RESID 48 (K): HA 3.950 3.950 3.892 0.058 RESID 48 (K): C 175.600 175.600 178.317 -2.717 RESID 48 (K): CA 60.200 60.200 59.282 0.918 RESID 48 (K): CB 32.500 32.500 31.853 0.647 RESID 48 (K): H 8.570 8.570 7.789 0.781 RESID 49 (K): N 121.564 121.564 119.663 1.901 RESID 49 (K): HA 4.100 4.100 3.841 0.259 RESID 49 (K): C 174.700 174.700 179.536 -4.836 RESID 49 (K): CA 60.000 60.000 58.974 1.026 RESID 49 (K): CB 32.500 32.500 32.312 0.188 RESID 49 (K): H 8.409 8.409 7.299 1.110 RESID 50 (E): N 121.252 121.252 119.757 1.495 RESID 50 (E): HA 4.080 4.080 4.044 0.036 RESID 50 (E): C 175.400 175.400 178.427 -3.027 RESID 50 (E): CA 59.100 59.100 59.029 0.071 RESID 50 (E): CB 29.200 29.200 29.059 0.141 RESID 50 (E): H 8.557 8.557 8.441 0.116 RESID 51 (A): N 121.972 121.972 119.138 2.834 RESID 51 (A): HA 4.240 4.240 4.255 -0.015 RESID 51 (A): C 174.200 174.200 179.215 -5.015 RESID 51 (A): CA 55.000 55.000 54.252 0.748 RESID 51 (A): CB 18.000 18.000 17.931 0.069 RESID 51 (A): H 8.239 8.239 7.412 0.827 RESID 52 (T): N 115.980 115.980 115.283 0.697 RESID 52 (T): HA 4.550 4.550 4.063 0.487 RESID 52 (T): C 175.600 175.600 176.538 -0.938 RESID 52 (T): CA 66.000 66.000 65.880 0.120 RESID 52 (T): CB 69.100 69.100 68.757 0.343 RESID 52 (T): H 8.881 8.881 8.022 0.859 RESID 53 (G): N 111.090 111.090 110.443 0.647 RESID 53 (G): C 179.900 179.900 175.763 4.137 RESID 53 (G): CA 46.700 46.700 47.442 -0.742 RESID 53 (G): H 8.126 8.126 7.785 0.341 RESID 54 (K): N 119.314 119.314 121.552 -2.238 RESID 54 (K): HA 4.420 4.420 4.256 0.164 RESID 54 (K): C 178.100 178.100 177.293 0.807 RESID 54 (K): CA 56.300 56.300 56.294 0.006 RESID 54 (K): CB 33.100 33.100 33.100 0.000 RESID 54 (K): H 7.472 7.472 8.268 -0.796 RESID 55 (G): N 106.781 106.781 106.604 0.177 RESID 55 (G): C 180.500 180.500 174.113 6.387 RESID 55 (G): CA 45.400 45.400 44.640 0.760 RESID 55 (G): H 7.823 7.823 7.847 -0.024 RESID 56 (V): N 120.628 120.628 120.417 0.211 RESID 56 (V): HA 3.680 3.680 4.088 -0.408 RESID 56 (V): C 179.600 179.600 176.070 3.530 RESID 56 (V): CA 63.300 63.300 62.208 1.093 RESID 56 (V): CB 31.700 31.700 32.806 -1.105 RESID 56 (V): H 7.673 7.673 7.556 0.117 RESID 57 (L): N 127.895 127.895 124.955 2.940 RESID 57 (L): HA 4.570 4.570 4.445 0.125 RESID 57 (L): C 178.100 178.100 176.935 1.165 RESID 57 (L): CA 53.600 53.600 53.745 -0.145 RESID 57 (L): CB 42.500 42.500 40.132 2.368 RESID 57 (L): H 8.155 8.155 8.511 -0.356 RESID 58 (F): N 122.287 122.287 120.522 1.765 RESID 58 (F): HA 4.250 4.250 4.574 -0.324 RESID 58 (F): C 178.000 178.000 176.389 1.611 RESID 58 (F): CA 60.100 60.100 58.742 1.358 RESID 58 (F): CB 39.200 39.200 38.987 0.213 RESID 58 (F): H 8.538 8.538 7.906 0.632 RESID 59 (E): N 120.158 120.158 121.655 -1.497 RESID 59 (E): HA 4.220 4.220 3.876 0.344 RESID 59 (E): C 178.600 178.600 177.304 1.296 RESID 59 (E): CA 57.000 57.000 57.893 -0.893 RESID 59 (E): CB 30.000 30.000 29.417 0.583 RESID 59 (E): H 8.702 8.702 7.585 1.117 RESID 60 (A): N 123.507 123.507 120.203 3.304 RESID 60 (A): HA 4.250 4.250 4.104 0.146 RESID 60 (A): C 177.000 177.000 178.278 -1.278 RESID 60 (A): CA 52.700 52.700 53.506 -0.806 RESID 60 (A): CB 19.100 19.100 19.260 -0.160 RESID 60 (A): H 8.082 8.082 7.775 0.307 RESID 61 (F): N 117.838 117.838 113.892 3.946 RESID 61 (F): HA 4.650 4.650 4.145 0.505 RESID 61 (F): C 178.700 178.700 174.246 4.454 RESID 61 (F): CA 58.000 58.000 59.682 -1.682 RESID 61 (F): CB 39.400 39.400 38.339 1.061 RESID 61 (F): H 8.020 8.020 8.173 -0.153 RESID 62 (T): N 113.512 113.512 108.575 4.937 RESID 62 (T): HA 4.330 4.330 4.374 -0.044 RESID 62 (T): C 179.600 179.600 173.814 5.786 RESID 62 (T): CA 61.800 61.800 61.780 0.020 RESID 62 (T): CB 70.000 70.000 69.063 0.937 RESID 62 (T): H 7.897 7.897 7.633 0.264 RESID 63 (G): N 111.512 111.512 108.978 2.534 RESID 63 (G): C 180.400 180.400 173.919 6.481 RESID 63 (G): CA 45.500 45.500 45.957 -0.457 RESID 63 (G): H 8.467 8.467 8.479 -0.012 RESID 64 (L): HA 4.320 4.320 4.815 -0.495 RESID 64 (L): C 177.900 177.900 177.074 0.826 RESID 64 (L): CA 55.300 55.300 53.083 2.217 RESID 64 (L): CB 42.400 42.400 41.900 0.500 RESID 65 (K): N 121.435 121.435 119.567 1.868 RESID 65 (K): HA 4.380 4.380 3.978 0.402 RESID 65 (K): C 177.900 177.900 175.674 2.226 RESID 65 (K): CA 56.500 56.500 57.514 -1.014 RESID 65 (K): CB 32.700 32.700 31.581 1.119 RESID 65 (K): H 8.349 8.349 8.635 -0.286 RESID 66 (T): N 114.569 114.569 104.115 10.454 RESID 66 (T): HA 4.280 4.280 3.945 0.335 RESID 66 (T): C 179.700 179.700 175.761 3.939 RESID 66 (T): CA 62.300 62.300 63.635 -1.335 RESID 66 (T): CB 69.900 69.900 67.592 2.308 RESID 66 (T): H 8.030 8.030 7.878 0.152 RESID 67 (G): N 110.147 110.147 110.158 -0.011 RESID 67 (G): C 180.400 180.400 175.272 5.128 RESID 67 (G): CA 45.600 45.600 46.355 -0.755 RESID 67 (G): H 7.927 7.927 7.712 0.215 RESID 68 (S): N 115.744 115.744 115.367 0.377 RESID 68 (S): HA 4.440 4.440 4.394 0.046 RESID 68 (S): C 180.100 180.100 173.944 6.156 RESID 68 (S): CA 58.700 58.700 58.809 -0.109 RESID 68 (S): CB 63.900 63.900 62.727 1.173 RESID 68 (S): H 8.163 8.163 8.111 0.052 RESID 69 (K): N 123.051 123.051 121.453 1.598 RESID 69 (K): HA 4.370 4.370 4.252 0.118 RESID 69 (K): C 178.200 178.200 175.745 2.455 RESID 69 (K): CA 56.300 56.300 56.853 -0.553 RESID 69 (K): CB 33.000 33.000 33.297 -0.297 RESID 69 (K): H 8.420 8.420 7.339 1.081 RESID 70 (V): N 121.188 121.188 115.817 5.371 RESID 70 (V): HA 4.170 4.170 4.533 -0.363 RESID 70 (V): C 178.300 178.300 175.941 2.359 RESID 70 (V): CA 62.400 62.400 60.499 1.901 RESID 70 (V): CB 32.700 32.700 34.354 -1.654 RESID 70 (V): H 8.172 8.172 7.282 0.890 RESID 71 (T): N 117.844 117.844 115.176 2.668 RESID 71 (T): HA 4.430 4.430 3.786 0.644 RESID 71 (T): C 180.000 180.000 176.140 3.860 RESID 71 (T): CA 61.800 61.800 64.919 -3.119 RESID 71 (T): CB 69.900 69.900 67.446 2.454 RESID 71 (T): H 8.245 8.245 8.663 -0.418 RESID 72 (S): N 118.082 118.082 118.391 -0.309 RESID 72 (S): HA 4.470 4.470 4.216 0.254 RESID 72 (S): C 179.700 179.700 176.165 3.535 RESID 72 (S): CA 58.900 58.900 60.589 -1.689 RESID 72 (S): CB 63.900 63.900 62.810 1.090 RESID 72 (S): H 8.371 8.371 8.650 -0.279 RESID 73 (G): N 110.521 110.521 107.662 2.859 RESID 73 (G): C 179.900 179.900 174.621 5.279 RESID 73 (G): CA 45.900 45.900 45.590 0.310 RESID 73 (G): H 8.491 8.491 7.381 1.110 RESID 74 (G): N 108.714 108.714 106.990 1.724 RESID 74 (G): C 180.500 180.500 174.061 6.439 RESID 74 (G): CA 45.400 45.400 44.371 1.028 RESID 74 (G): H 8.280 8.280 7.496 0.784 RESID 75 (L): HA 4.280 4.280 4.121 0.159 RESID 75 (L): C 176.800 176.800 178.410 -1.610 RESID 75 (L): CA 58.100 58.100 57.449 0.651 RESID 75 (L): CB 41.800 41.800 41.486 0.314 RESID 76 (A): N 119.596 119.596 122.849 -3.253 RESID 76 (A): HA 4.210 4.210 4.004 0.206 RESID 76 (A): C 174.200 174.200 179.242 -5.042 RESID 76 (A): CA 55.000 55.000 54.855 0.145 RESID 76 (A): CB 18.500 18.500 18.126 0.374 RESID 76 (A): H 8.335 8.335 7.962 0.373 RESID 77 (L): N 119.937 119.937 120.605 -0.668 RESID 77 (L): HA 4.030 4.030 3.952 0.078 RESID 77 (L): C 177.100 177.100 178.860 -1.760 RESID 77 (L): CA 57.800 57.800 57.801 -0.001 RESID 77 (L): CB 41.500 41.500 41.530 -0.030 RESID 77 (L): H 7.672 7.672 8.211 -0.539 RESID 78 (R): N 119.483 119.483 117.958 1.525 RESID 78 (R): HA 4.270 4.270 3.918 0.352 RESID 78 (R): C 175.900 175.900 178.850 -2.950 RESID 78 (R): CA 59.900 59.900 60.029 -0.129 RESID 78 (R): CB 31.000 31.000 30.098 0.902 RESID 78 (R): H 7.530 7.530 7.659 -0.129 RESID 79 (E): N 116.785 116.785 119.501 -2.716 RESID 79 (E): HA 3.930 3.930 4.121 -0.191 RESID 79 (E): C 175.600 175.600 178.641 -3.041 RESID 79 (E): CA 59.800 59.800 58.797 1.003 RESID 79 (E): CB 29.900 29.900 29.663 0.236 RESID 79 (E): H 8.658 8.658 8.510 0.148 RESID 80 (A): N 122.085 122.085 122.631 -0.546 RESID 80 (A): HA 4.180 4.180 4.208 -0.028 RESID 80 (A): C 175.400 175.400 179.329 -3.929 RESID 80 (A): CA 55.000 55.000 54.841 0.159 RESID 80 (A): CB 18.300 18.300 18.474 -0.174 RESID 80 (A): H 7.815 7.815 8.367 -0.552 RESID 81 (K): N 116.005 116.005 119.101 -3.096 RESID 81 (K): HA 3.840 3.840 4.050 -0.210 RESID 81 (K): C 176.000 176.000 179.040 -3.040 RESID 81 (K): CA 61.400 61.400 59.522 1.878 RESID 81 (K): CB 33.600 33.600 32.540 1.060 RESID 81 (K): H 8.123 8.123 7.869 0.254 RESID 82 (V): N 116.948 116.948 117.480 -0.532 RESID 82 (V): HA 3.430 3.430 3.798 -0.368 RESID 82 (V): C 177.000 177.000 177.405 -0.405 RESID 82 (V): CA 68.400 68.400 65.244 3.156 RESID 82 (V): CB 31.500 31.500 31.880 -0.379 RESID 82 (V): H 8.069 8.069 7.378 0.691 RESID 83 (Q): N 118.325 118.325 120.083 -1.758 RESID 83 (Q): HA 3.960 3.960 3.880 0.080 RESID 83 (Q): C 175.800 175.800 177.437 -1.637 RESID 83 (Q): CA 59.200 59.200 58.754 0.446 RESID 83 (Q): CB 28.500 28.500 27.958 0.542 RESID 83 (Q): H 8.398 8.398 7.649 0.749 RESID 84 (A): N 120.436 120.436 121.629 -1.193 RESID 84 (A): HA 3.750 3.750 3.993 -0.243 RESID 84 (A): C 174.100 174.100 179.527 -5.427 RESID 84 (A): CA 55.400 55.400 55.021 0.379 RESID 84 (A): CB 18.500 18.500 17.888 0.612 RESID 84 (A): H 8.527 8.527 7.433 1.094 RESID 85 (I): N 122.678 122.678 119.446 3.232 RESID 85 (I): HA 3.450 3.450 3.647 -0.197 RESID 85 (I): C 176.100 176.100 178.409 -2.309 RESID 85 (I): CA 66.700 66.700 64.836 1.864 RESID 85 (I): CB 38.400 38.400 37.514 0.886 RESID 85 (I): H 8.470 8.470 7.947 0.523 RESID 86 (V): N 124.347 124.347 118.219 6.128 RESID 86 (V): HA 3.680 3.680 3.628 0.052 RESID 86 (V): C 174.500 174.500 178.610 -4.110 RESID 86 (V): CA 66.900 66.900 66.615 0.285 RESID 86 (V): CB 31.600 31.600 30.659 0.941 RESID 86 (V): H 8.801 8.801 7.859 0.942 RESID 87 (E): N 117.844 117.844 118.083 -0.239 RESID 87 (E): HA 4.250 4.250 4.121 0.129 RESID 87 (E): C 174.500 174.500 179.503 -5.003 RESID 87 (E): CA 58.700 58.700 58.904 -0.204 RESID 87 (E): CB 28.300 28.300 29.412 -1.112 RESID 87 (E): H 8.242 8.242 8.095 0.147 RESID 88 (T): N 118.937 118.937 114.233 4.704 RESID 88 (T): HA 4.300 4.300 4.057 0.243 RESID 88 (T): C 177.800 177.800 176.935 0.865 RESID 88 (T): CA 67.600 67.600 66.002 1.598 RESID 88 (T): CB 67.800 67.800 68.180 -0.380 RESID 88 (T): H 8.301 8.301 8.469 -0.168 RESID 89 (G): N 109.651 109.651 109.980 -0.329 RESID 89 (G): C 178.500 178.500 175.500 3.000 RESID 89 (G): CA 47.500 47.500 47.172 0.328 RESID 89 (G): H 8.510 8.510 8.606 -0.096 RESID 90 (K): N 120.353 120.353 121.670 -1.317 RESID 90 (K): HA 4.090 4.090 4.071 0.019 RESID 90 (K): C 175.400 175.400 178.410 -3.010 RESID 90 (K): CA 60.000 60.000 58.732 1.268 RESID 90 (K): CB 32.300 32.300 32.190 0.110 RESID 90 (K): H 7.357 7.357 7.767 -0.410 RESID 91 (F): N 120.335 120.335 121.108 -0.773 RESID 91 (F): HA 4.420 4.420 4.278 0.142 RESID 91 (F): C 177.900 177.900 177.021 0.879 RESID 91 (F): CA 60.900 60.900 60.413 0.487 RESID 91 (F): CB 39.900 39.900 39.433 0.467 RESID 91 (F): H 7.322 7.322 7.983 -0.661 RESID 92 (L): N 118.312 118.312 121.377 -3.065 RESID 92 (L): HA 3.720 3.720 3.966 -0.246 RESID 92 (L): C 176.300 176.300 178.352 -2.052 RESID 92 (L): CA 57.700 57.700 57.806 -0.106 RESID 92 (L): CB 40.400 40.400 41.995 -1.595 RESID 92 (L): H 8.477 8.477 8.162 0.315 RESID 93 (K): N 118.505 118.505 117.971 0.534 RESID 93 (K): HA 4.100 4.100 4.022 0.078 RESID 93 (K): C 176.400 176.400 178.824 -2.424 RESID 93 (K): CA 58.800 58.800 59.108 -0.309 RESID 93 (K): CB 31.800 31.800 32.211 -0.411 RESID 93 (K): H 7.548 7.548 7.403 0.145 RESID 94 (I): N 121.209 121.209 120.467 0.742 RESID 94 (I): HA 3.810 3.810 3.848 -0.038 RESID 94 (I): C 176.300 176.300 177.954 -1.654 RESID 94 (I): CA 64.500 64.500 64.400 0.100 RESID 94 (I): CB 36.900 36.900 37.970 -1.070 RESID 94 (I): H 7.177 7.177 7.078 0.099 RESID 95 (I): N 119.493 119.493 118.676 0.817 RESID 95 (I): HA 3.460 3.460 3.415 0.045 RESID 95 (I): C 177.900 177.900 177.997 -0.097 RESID 95 (I): CA 63.500 63.500 65.121 -1.621 RESID 95 (I): CB 35.200 35.200 37.098 -1.898 RESID 95 (I): H 7.468 7.468 7.343 0.125 RESID 96 (E): N 118.928 118.928 119.860 -0.932 RESID 96 (E): HA 3.800 3.800 4.024 -0.224 RESID 96 (E): C 177.800 177.800 178.401 -0.601 RESID 96 (E): CA 59.600 59.600 59.804 -0.204 RESID 96 (E): CB 30.200 30.200 29.490 0.710 RESID 96 (E): H 7.665 7.665 7.743 -0.078 RESID 97 (E): N 117.358 117.358 117.279 0.079 RESID 97 (E): HA 3.910 3.910 4.221 -0.310 RESID 97 (E): C 174.400 174.400 178.652 -4.252 RESID 97 (E): CA 59.700 59.700 58.434 1.266 RESID 97 (E): CB 29.900 29.900 29.286 0.614 RESID 97 (E): H 8.153 8.153 7.838 0.315 RESID 98 (E): N 117.859 117.859 118.587 -0.728 RESID 98 (E): HA 4.010 4.010 4.296 -0.286 RESID 98 (E): C 175.800 175.800 177.990 -2.190 RESID 98 (E): CA 58.500 58.500 57.819 0.681 RESID 98 (E): CB 29.200 29.200 29.723 -0.523 RESID 98 (E): H 8.635 8.635 7.962 0.673 RESID 99 (A): N 122.185 122.185 122.142 0.043 RESID 99 (A): HA 4.010 4.010 4.037 -0.027 RESID 99 (A): C 175.100 175.100 178.823 -3.723 RESID 99 (A): CA 55.900 55.900 54.367 1.533 RESID 99 (A): CB 18.500 18.500 18.546 -0.046 RESID 99 (A): H 8.863 8.863 7.655 1.208 RESID 100 (L): N 115.150 115.150 118.384 -3.234 RESID 100 (L): HA 4.030 4.030 4.122 -0.092 RESID 100 (L): C 173.900 173.900 178.699 -4.799 RESID 100 (L): CA 57.700 57.700 57.853 -0.153 RESID 100 (L): CB 41.500 41.500 42.013 -0.513 RESID 100 (L): H 8.108 8.108 7.640 0.468 RESID 101 (K): N 119.647 119.647 119.805 -0.158 RESID 101 (K): HA 4.130 4.130 4.029 0.101 RESID 101 (K): C 176.200 176.200 178.379 -2.179 RESID 101 (K): CA 59.200 59.200 58.907 0.293 RESID 101 (K): CB 32.800 32.800 31.832 0.968 RESID 101 (K): H 7.636 7.636 7.632 0.004 RESID 102 (L): N 117.240 117.240 118.685 -1.445 RESID 102 (L): HA 4.470 4.470 4.021 0.449 RESID 102 (L): C 176.500 176.500 177.921 -1.421 RESID 102 (L): CA 54.300 54.300 57.038 -2.738 RESID 102 (L): CB 43.500 43.500 41.435 2.065 RESID 102 (L): H 7.446 7.446 7.962 -0.516 RESID 103 (K): N 122.129 122.129 119.845 2.284 RESID 103 (K): HA 4.010 4.010 4.015 -0.005 RESID 103 (K): C 177.100 177.100 177.958 -0.858 RESID 103 (K): CA 60.600 60.600 59.206 1.394 RESID 103 (K): CB 32.900 32.900 32.259 0.641 RESID 103 (K): H 7.610 7.610 7.440 0.170 RESID 104 (E): N 115.818 115.818 115.169 0.649 RESID 104 (E): HA 4.510 4.510 4.086 0.424 RESID 104 (E): C 177.000 177.000 178.707 -1.707 RESID 104 (E): CA 57.700 57.700 58.555 -0.855 RESID 104 (E): CB 30.200 30.200 29.817 0.383 RESID 104 (E): H 8.715 8.715 7.941 0.774 RESID 105 (T): N 108.241 108.241 109.583 -1.342 RESID 105 (T): HA 4.500 4.500 4.171 0.329 RESID 105 (T): C 178.700 178.700 176.278 2.422 RESID 105 (T): CA 62.100 62.100 63.283 -1.183 RESID 105 (T): CB 70.500 70.500 69.500 1.000 RESID 105 (T): H 7.742 7.742 7.838 -0.096 RESID 106 (G): N 111.035 111.035 111.411 -0.376 RESID 106 (G): C 181.400 181.400 174.472 6.928 RESID 106 (G): CA 45.700 45.700 45.718 -0.018 RESID 106 (G): H 8.763 8.763 8.044 0.719 RESID 107 (N): N 119.034 119.034 119.592 -0.558 RESID 107 (N): HA 5.140 5.140 4.786 0.354 RESID 107 (N): C 179.200 179.200 175.899 3.301 RESID 107 (N): CA 51.500 51.500 52.541 -1.041 RESID 107 (N): CB 40.500 40.500 38.258 2.242 RESID 107 (N): H 8.335 8.335 7.945 0.390 RESID 108 (S): N 116.036 116.036 121.055 -5.019 RESID 108 (S): HA 4.470 4.470 4.426 0.044 RESID 108 (S): C 178.600 178.600 176.508 2.092 RESID 108 (S): CA 61.600 61.600 62.417 -0.817 RESID 108 (S): CB 63.200 63.200 63.413 -0.213 RESID 108 (S): H 8.764 8.764 8.780 -0.016 RESID 109 (G): N 107.511 107.511 109.218 -1.707 RESID 109 (G): C 177.800 177.800 176.498 1.302 RESID 109 (G): CA 47.200 47.200 47.346 -0.146 RESID 109 (G): H 8.506 8.506 8.594 -0.088 RESID 110 (Q): N 121.225 121.225 120.565 0.660 RESID 110 (Q): HA 4.080 4.080 4.128 -0.048 RESID 110 (Q): C 176.100 176.100 178.657 -2.557 RESID 110 (Q): CA 58.500 58.500 58.182 0.318 RESID 110 (Q): CB 28.300 28.300 28.322 -0.022 RESID 110 (Q): H 7.829 7.829 7.575 0.254 RESID 111 (F): N 118.777 118.777 120.552 -1.775 RESID 111 (F): HA 4.350 4.350 4.333 0.017 RESID 111 (F): CA 61.800 61.800 61.391 0.409 RESID 111 (F): CB 38.000 38.000 39.085 -1.085 RESID 111 (F): H 7.113 7.113 7.891 -0.778 RESID 112 (L): N 121.001 121.001 120.139 0.862 RESID 112 (L): HA 4.290 4.290 4.252 0.038 RESID 112 (L): C 175.200 175.200 178.968 -3.768 RESID 112 (L): CA 58.200 58.200 57.946 0.254 RESID 112 (L): CB 41.900 41.900 41.802 0.098 RESID 112 (L): H 8.348 8.348 8.510 -0.162 RESID 113 (A): N 120.650 120.650 120.918 -0.268 RESID 113 (A): HA 4.280 4.280 4.089 0.191 RESID 113 (A): C 173.200 173.200 179.570 -6.370 RESID 113 (A): CA 55.000 55.000 54.745 0.255 RESID 113 (A): CB 18.300 18.300 18.449 -0.149 RESID 113 (A): H 7.832 7.832 7.505 0.327 RESID 114 (M): N 118.322 118.322 118.898 -0.576 RESID 114 (M): HA 4.300 4.300 4.168 0.132 RESID 114 (M): C 177.200 177.200 177.927 -0.727 RESID 114 (M): CA 60.300 60.300 57.432 2.868 RESID 114 (M): CB 34.400 34.400 31.385 3.015 RESID 114 (M): H 7.857 7.857 7.543 0.314 RESID 115 (F): N 121.178 121.178 120.332 0.846 RESID 115 (F): HA 4.160 4.160 4.109 0.051 RESID 115 (F): C 178.100 178.100 177.521 0.579 RESID 115 (F): CA 61.600 61.600 62.258 -0.658 RESID 115 (F): CB 38.600 38.600 39.046 -0.446 RESID 115 (F): H 8.490 8.490 8.127 0.363 RESID 116 (D): N 119.505 119.505 118.878 0.627 RESID 116 (D): HA 4.210 4.210 4.424 -0.214 RESID 116 (D): C 175.200 175.200 178.421 -3.221 RESID 116 (D): CA 57.700 57.700 57.051 0.649 RESID 116 (D): CB 40.100 40.100 40.885 -0.785 RESID 116 (D): H 8.412 8.412 7.882 0.530 RESID 117 (L): N 120.546 120.546 122.767 -2.221 RESID 117 (L): HA 4.200 4.200 4.227 -0.027 RESID 117 (L): C 175.800 175.800 178.257 -2.457 RESID 117 (L): CA 57.800 57.800 57.203 0.597 RESID 117 (L): CB 42.200 42.200 42.154 0.046 RESID 117 (L): H 7.696 7.696 7.971 -0.275 RESID 118 (M): N 118.941 118.941 118.243 0.698 RESID 118 (M): HA 4.000 4.000 4.092 -0.092 RESID 118 (M): C 177.000 177.000 178.456 -1.456 RESID 118 (M): CA 60.400 60.400 58.278 2.122 RESID 118 (M): CB 33.400 33.400 32.324 1.076 RESID 118 (M): H 8.158 8.158 8.195 -0.037 RESID 119 (L): N 118.854 118.854 115.582 3.272 RESID 119 (L): HA 3.770 3.770 4.043 -0.273 RESID 119 (L): C 176.000 176.000 177.612 -1.612 RESID 119 (L): CA 57.600 57.600 56.067 1.533 RESID 119 (L): CB 40.900 40.900 41.382 -0.482 RESID 119 (L): H 8.329 8.329 7.263 1.066 RESID 120 (E): N 119.980 119.980 119.283 0.697 RESID 120 (E): HA 4.060 4.060 4.305 -0.245 RESID 120 (E): C 174.400 174.400 179.225 -4.825 RESID 120 (E): CA 59.500 59.500 58.584 0.916 RESID 120 (E): CB 29.500 29.500 30.134 -0.635 RESID 120 (E): H 7.829 7.829 7.751 0.078 RESID 121 (V): N 119.691 119.691 120.224 -0.533 RESID 121 (V): HA 3.560 3.560 3.680 -0.120 RESID 121 (V): C 176.500 176.500 177.362 -0.862 RESID 121 (V): CA 66.700 66.700 65.917 0.783 RESID 121 (V): CB 30.900 30.900 31.979 -1.079 RESID 121 (V): H 7.839 7.839 7.614 0.225 RESID 122 (V): N 118.770 118.770 111.839 6.931 RESID 122 (V): HA 3.670 3.670 3.817 -0.147 RESID 122 (V): C 175.600 175.600 176.594 -0.994 RESID 122 (V): CA 66.700 66.700 64.257 2.443 RESID 122 (V): CB 31.300 31.300 31.177 0.123 RESID 122 (V): H 8.232 8.232 7.303 0.929 RESID 123 (E): N 122.341 122.341 119.965 2.376 RESID 123 (E): HA 4.270 4.270 4.179 0.091 RESID 123 (E): C 175.000 175.000 178.939 -3.939 RESID 123 (E): CA 59.700 59.700 58.475 1.225 RESID 123 (E): CB 29.600 29.600 30.487 -0.887 RESID 123 (E): H 8.528 8.528 8.207 0.321 RESID 124 (S): N 117.898 117.898 115.975 1.923 RESID 124 (S): C 178.600 178.600 176.544 2.056 RESID 124 (S): CA 62.500 62.500 61.287 1.213 RESID 124 (S): H 7.972 7.972 7.828 0.144 RESID 125 (L): N 118.743 118.743 121.333 -2.590 RESID 125 (L): HA 4.040 4.040 4.067 -0.027 RESID 125 (L): C 175.700 175.700 177.675 -1.975 RESID 125 (L): CA 56.300 56.300 56.344 -0.044 RESID 125 (L): CB 40.900 40.900 40.997 -0.097 RESID 125 (L): H 7.502 7.502 7.657 -0.155 RESID 126 (E): N 120.422 120.422 119.628 0.794 RESID 126 (E): HA 3.910 3.910 4.205 -0.295 RESID 126 (E): C 174.900 174.900 178.851 -3.951 RESID 126 (E): CA 59.500 59.500 58.991 0.509 RESID 126 (E): CB 27.800 27.800 29.033 -1.233 RESID 126 (E): H 8.044 8.044 7.881 0.163 RESID 127 (D): N 119.062 119.062 120.097 -1.035 RESID 127 (D): HA 4.420 4.420 4.406 0.014 RESID 127 (D): C 177.500 177.500 178.024 -0.524 RESID 127 (D): CA 56.400 56.400 56.656 -0.256 RESID 127 (D): CB 40.900 40.900 40.441 0.459 RESID 127 (D): H 7.633 7.633 7.621 0.012 RESID 128 (V): N 107.545 107.545 113.745 -6.200 RESID 128 (V): HA 4.080 4.080 4.357 -0.277 RESID 128 (V): C 180.900 180.900 176.395 4.505 RESID 128 (V): CA 59.200 59.200 62.031 -2.831 RESID 128 (V): CB 30.500 30.500 29.825 0.675 RESID 128 (V): H 7.100 7.100 7.553 -0.453 RESID 129 (G): N 102.870 102.870 108.489 -5.619 RESID 129 (G): C 180.100 180.100 174.454 5.646 RESID 129 (G): CA 46.100 46.100 45.993 0.107 RESID 129 (G): H 7.375 7.375 7.411 -0.036 RESID 130 (I): N 122.396 122.396 121.884 0.512 RESID 130 (I): HA 4.250 4.250 4.158 0.092 RESID 130 (I): C 180.500 180.500 175.400 5.100 RESID 130 (I): CA 61.000 61.000 61.409 -0.409 RESID 130 (I): CB 36.300 36.300 37.936 -1.636 RESID 130 (I): H 7.527 7.527 7.298 0.229 RESID 131 (I): N 122.963 122.963 121.694 1.269 RESID 131 (I): HA 4.520 4.520 4.485 0.035 RESID 131 (I): C 177.300 177.300 176.852 0.448 RESID 131 (I): CA 60.000 60.000 60.409 -0.409 RESID 131 (I): CB 40.600 40.600 38.782 1.818 RESID 131 (I): H 7.991 7.991 8.450 -0.459 RESID 132 (G): N 110.999 110.999 113.704 -2.705 RESID 132 (G): C 179.600 179.600 174.809 4.791 RESID 132 (G): CA 46.000 46.000 47.500 -1.500 RESID 132 (G): H 8.993 8.993 8.643 0.350 RESID 133 (L): N 121.262 121.262 115.038 6.224 RESID 133 (L): HA 4.190 4.190 4.709 -0.519 RESID 133 (L): C 176.500 176.500 176.752 -0.252 RESID 133 (L): CA 57.500 57.500 53.796 3.704 RESID 133 (L): CB 42.500 42.500 40.750 1.750 RESID 133 (L): H 7.762 7.762 7.829 -0.067 RESID 134 (K): N 119.996 119.996 123.979 -3.983 RESID 134 (K): HA 3.650 3.650 3.948 -0.298 RESID 134 (K): C 177.500 177.500 178.005 -0.505 RESID 134 (K): CA 60.200 60.200 59.958 0.242 RESID 134 (K): CB 32.200 32.200 32.429 -0.229 RESID 134 (K): H 9.080 9.080 7.858 1.222 RESID 135 (A): N 118.901 118.901 120.188 -1.287 RESID 135 (A): HA 3.980 3.980 4.040 -0.060 RESID 135 (A): C 174.200 174.200 179.437 -5.237 RESID 135 (A): CA 55.400 55.400 54.907 0.493 RESID 135 (A): CB 18.300 18.300 18.087 0.212 RESID 135 (A): H 8.130 8.130 8.457 -0.327 RESID 136 (R): N 116.841 116.841 118.053 -1.212 RESID 136 (R): HA 4.170 4.170 4.121 0.049 RESID 136 (R): C 175.700 175.700 178.497 -2.797 RESID 136 (R): CA 58.900 58.900 58.689 0.211 RESID 136 (R): CB 29.900 29.900 30.350 -0.450 RESID 136 (R): H 7.555 7.555 7.590 -0.035 RESID 137 (V): N 119.018 119.018 120.537 -1.519 RESID 137 (V): HA 3.970 3.970 3.790 0.180 RESID 137 (V): C 175.600 175.600 177.201 -1.601 RESID 137 (V): CA 65.500 65.500 65.104 0.396 RESID 137 (V): CB 31.700 31.700 31.755 -0.054 RESID 137 (V): H 8.083 8.083 8.225 -0.142 RESID 138 (L): N 121.618 121.618 118.892 2.726 RESID 138 (L): HA 4.280 4.280 4.121 0.159 RESID 138 (L): C 174.600 174.600 179.224 -4.624 RESID 138 (L): CA 57.800 57.800 57.971 -0.171 RESID 138 (L): CB 41.800 41.800 41.533 0.267 RESID 138 (L): H 8.420 8.420 7.461 0.959 RESID 139 (E): N 120.510 120.510 116.979 3.531 RESID 139 (E): HA 4.020 4.020 4.043 -0.023 RESID 139 (E): C 175.500 175.500 178.644 -3.144 RESID 139 (E): CA 59.500 59.500 58.590 0.910 RESID 139 (E): CB 29.200 29.200 29.192 0.008 RESID 139 (E): H 8.061 8.061 7.783 0.278 RESID 140 (E): N 117.765 117.765 120.664 -2.899 RESID 140 (E): HA 4.170 4.170 3.994 0.176 RESID 140 (E): C 176.400 176.400 178.570 -2.170 RESID 140 (E): CA 58.600 58.600 59.349 -0.749 RESID 140 (E): CB 29.400 29.400 29.427 -0.027 RESID 140 (E): H 7.844 7.844 7.614 0.230 RESID 141 (S): N 113.130 113.130 113.407 -0.277 RESID 141 (S): HA 4.320 4.320 4.174 0.146 RESID 141 (S): C 179.400 179.400 175.995 3.405 RESID 141 (S): CA 59.300 59.300 60.666 -1.366 RESID 141 (S): CB 63.900 63.900 63.166 0.734 RESID 141 (S): H 7.805 7.805 7.693 0.112 RESID 142 (K): N 121.915 121.915 120.157 1.758 RESID 142 (K): HA 4.030 4.030 4.043 -0.013 RESID 142 (K): C 177.400 177.400 177.809 -0.409 RESID 142 (K): CA 58.600 58.600 58.375 0.225 RESID 142 (K): CB 32.000 32.000 32.517 -0.518 RESID 142 (K): H 7.420 7.420 7.479 -0.059 RESID 143 (N): N 115.338 115.338 116.633 -1.295 RESID 143 (N): HA 4.610 4.610 4.576 0.034 RESID 143 (N): C 180.000 180.000 175.655 4.345 RESID 143 (N): CA 54.100 54.100 54.853 -0.753 RESID 143 (N): CB 39.000 39.000 39.390 -0.390 RESID 143 (N): H 7.982 7.982 7.766 0.216 RESID 144 (N): N 117.300 117.300 117.435 -0.135 RESID 144 (N): HA 5.010 5.010 5.124 -0.114 RESID 144 (N): CA 51.000 51.000 50.755 0.245 RESID 144 (N): CB 39.700 39.700 40.839 -1.139 RESID 144 (N): H 7.604 7.604 7.611 -0.007 RESID 145 (P): HA 4.330 4.330 4.316 0.014 RESID 145 (P): CA 62.500 62.500 62.985 -0.485 RESID 145 (P): CB 32.600 32.600 31.799 0.801 RESID 146 (I): N 122.353 122.353 126.926 -4.573 RESID 146 (I): HA 3.670 3.670 4.136 -0.466 RESID 146 (I): C 181.500 181.500 174.534 6.966 RESID 146 (I): CA 58.100 58.100 59.547 -1.447 RESID 146 (I): CB 32.400 32.400 35.036 -2.636 RESID 146 (I): H 8.325 8.325 8.025 0.300 RESID 147 (N): N 117.423 117.423 119.785 -2.362 RESID 147 (N): HA 4.900 4.900 4.904 -0.004 RESID 147 (N): C 180.100 180.100 175.259 4.841 RESID 147 (N): CA 51.600 51.600 53.298 -1.698 RESID 147 (N): CB 38.600 38.600 41.616 -3.016 RESID 147 (N): H 7.642 7.642 7.801 -0.159 RESID 148 (T): N 106.259 106.259 117.166 -10.907 RESID 148 (T): HA 4.060 4.060 4.043 0.017 RESID 148 (T): C 181.300 181.300 174.465 6.835 RESID 148 (T): CA 58.600 58.600 66.370 -7.770 RESID 148 (T): CB 73.600 73.600 69.227 4.373 RESID 148 (T): H 7.198 7.198 8.225 -1.027 RESID 149 (A): N 122.734 122.734 117.869 4.865 RESID 149 (A): HA 3.200 3.200 2.864 0.336 RESID 149 (A): C 176.000 176.000 176.646 -0.646 RESID 149 (A): CA 55.300 55.300 52.334 2.966 RESID 149 (A): CB 17.700 17.700 18.210 -0.510 RESID 149 (A): H 7.921 7.921 7.377 0.544 RESID 150 (E): N 116.169 116.169 121.854 -5.685 RESID 150 (E): HA 3.790 3.790 3.887 -0.097 RESID 150 (E): C 174.600 174.600 178.278 -3.678 RESID 150 (E): CA 60.400 60.400 58.653 1.747 RESID 150 (E): CB 29.000 29.000 29.305 -0.305 RESID 150 (E): H 8.642 8.642 8.544 0.098 RESID 151 (R): N 118.824 118.824 120.115 -1.291 RESID 151 (R): HA 4.170 4.170 4.095 0.075 RESID 151 (R): CA 58.600 58.600 58.519 0.081 RESID 151 (R): CB 30.200 30.200 29.462 0.738 RESID 151 (R): H 7.807 7.807 8.263 -0.456 RESID 152 (L): HA 3.980 3.980 4.019 -0.039 RESID 152 (L): C 176.200 176.200 177.837 -1.637 RESID 152 (L): CA 57.900 57.900 57.775 0.125 RESID 152 (L): CB 41.500 41.500 41.585 -0.085 RESID 152 (L): H 7.880 7.880 7.981 -0.101 RESID 153 (L): N 119.653 119.653 119.333 0.320 RESID 153 (L): HA 3.910 3.910 3.955 -0.045 RESID 153 (L): C 174.800 174.800 178.357 -3.557 RESID 153 (L): CA 57.900 57.900 57.737 0.163 RESID 153 (L): CB 40.400 40.400 40.804 -0.404 RESID 153 (L): H 8.835 8.835 7.505 1.330 RESID 154 (A): N 123.899 123.899 121.131 2.768 RESID 154 (A): HA 4.240 4.240 4.018 0.222 RESID 154 (A): C 174.300 174.300 179.345 -5.045 RESID 154 (A): CA 55.000 55.000 54.684 0.317 RESID 154 (A): CB 17.800 17.800 17.971 -0.172 RESID 154 (A): H 7.883 7.883 8.001 -0.118 RESID 155 (A): N 122.881 122.881 120.232 2.649 RESID 155 (A): HA 4.320 4.320 4.160 0.160 RESID 155 (A): C 175.200 175.200 179.509 -4.309 RESID 155 (A): CA 55.100 55.100 54.914 0.186 RESID 155 (A): CB 17.800 17.800 18.548 -0.748 RESID 155 (A): H 7.821 7.821 8.652 -0.831 RESID 156 (K): N 119.302 119.302 119.586 -0.284 RESID 156 (K): HA 3.800 3.800 3.921 -0.121 RESID 156 (K): C 176.900 176.900 178.614 -1.714 RESID 156 (K): CA 60.300 60.300 59.557 0.743 RESID 156 (K): CB 31.600 31.600 32.212 -0.612 RESID 156 (K): H 8.587 8.587 7.559 1.028 RESID 157 (A): N 121.797 121.797 121.496 0.301 RESID 157 (A): HA 4.310 4.310 3.983 0.327 RESID 157 (A): C 174.700 174.700 179.872 -5.172 RESID 157 (A): CA 55.000 55.000 55.359 -0.359 RESID 157 (A): CB 17.800 17.800 18.199 -0.399 RESID 157 (A): H 8.219 8.219 7.796 0.423 RESID 158 (Q): N 118.698 118.698 117.493 1.205 RESID 158 (Q): HA 4.140 4.140 4.066 0.074 RESID 158 (Q): C 175.200 175.200 178.416 -3.216 RESID 158 (Q): CA 59.000 59.000 58.679 0.321 RESID 158 (Q): CB 28.100 28.100 28.460 -0.360 RESID 158 (Q): H 7.887 7.887 7.626 0.261 RESID 159 (I): N 120.466 120.466 119.975 0.491 RESID 159 (I): HA 3.650 3.650 3.778 -0.128 RESID 159 (I): C 176.900 176.900 178.316 -1.416 RESID 159 (I): CA 65.400 65.400 64.278 1.122 RESID 159 (I): CB 37.600 37.600 37.075 0.525 RESID 159 (I): H 8.033 8.033 7.249 0.784 RESID 160 (E): N 119.910 119.910 119.703 0.207 RESID 160 (E): HA 3.770 3.770 3.943 -0.173 RESID 160 (E): C 175.300 175.300 179.055 -3.755 RESID 160 (E): CA 60.300 60.300 59.873 0.427 RESID 160 (E): CB 30.100 30.100 29.218 0.882 RESID 160 (E): H 8.900 8.900 8.863 0.037 RESID 161 (N): N 118.514 118.514 116.483 2.031 RESID 161 (N): HA 4.470 4.470 4.437 0.033 RESID 161 (N): C 176.800 176.800 176.985 -0.185 RESID 161 (N): CA 56.500 56.500 55.136 1.364 RESID 161 (N): CB 38.100 38.100 38.477 -0.378 RESID 161 (N): H 8.514 8.514 8.025 0.489 RESID 162 (Q): N 119.095 119.095 119.201 -0.106 RESID 162 (Q): HA 4.120 4.120 4.284 -0.164 RESID 162 (Q): C 175.200 175.200 177.452 -2.252 RESID 162 (Q): CA 58.900 58.900 57.626 1.274 RESID 162 (Q): CB 28.900 28.900 28.881 0.019 RESID 162 (Q): H 7.955 7.955 7.487 0.468 RESID 163 (L): N 118.907 118.907 122.215 -3.308 RESID 163 (L): HA 4.010 4.010 3.977 0.033 RESID 163 (L): C 176.400 176.400 178.193 -1.793 RESID 163 (L): CA 57.800 57.800 58.373 -0.573 RESID 163 (L): CB 40.700 40.700 41.850 -1.150 RESID 163 (L): H 8.687 8.687 7.813 0.874 RESID 164 (K): N 120.683 120.683 118.852 1.831 RESID 164 (K): HA 4.000 4.000 4.010 -0.010 RESID 164 (K): C 176.100 176.100 178.957 -2.857 RESID 164 (K): CA 60.000 60.000 59.568 0.432 RESID 164 (K): CB 32.300 32.300 32.402 -0.102 RESID 164 (K): H 8.034 8.034 7.799 0.235 RESID 165 (V): N 119.207 119.207 119.002 0.205 RESID 165 (V): HA 3.750 3.750 3.816 -0.066 RESID 165 (V): C 175.900 175.900 177.655 -1.755 RESID 165 (V): CA 66.100 66.100 65.672 0.427 RESID 165 (V): CB 31.700 31.700 31.685 0.015 RESID 165 (V): H 7.336 7.336 7.187 0.149 RESID 166 (V): N 119.062 119.062 120.866 -1.804 RESID 166 (V): HA 3.590 3.590 3.479 0.111 RESID 166 (V): C 176.000 176.000 177.849 -1.849 RESID 166 (V): CA 66.600 66.600 67.208 -0.608 RESID 166 (V): CB 31.500 31.500 31.410 0.090 RESID 166 (V): H 7.640 7.640 8.035 -0.395 RESID 167 (K): N 121.073 121.073 118.671 2.402 RESID 167 (K): HA 3.650 3.650 3.956 -0.306 RESID 167 (K): C 175.100 175.100 178.241 -3.141 RESID 167 (K): CA 60.600 60.600 59.486 1.114 RESID 167 (K): CB 33.000 33.000 32.384 0.616 RESID 167 (K): H 8.717 8.717 7.560 1.157 RESID 168 (E): N 119.578 119.578 118.862 0.716 RESID 168 (E): HA 4.070 4.070 4.150 -0.080 RESID 168 (E): C 175.400 175.400 179.242 -3.842 RESID 168 (E): CA 59.100 59.100 59.006 0.094 RESID 168 (E): CB 29.200 29.200 29.380 -0.180 RESID 168 (E): H 8.366 8.366 7.489 0.877 RESID 169 (K): N 118.505 118.505 118.602 -0.097 RESID 169 (K): HA 4.170 4.170 4.125 0.045 RESID 169 (K): C 177.100 177.100 178.711 -1.611 RESID 169 (K): CA 57.900 57.900 57.705 0.195 RESID 169 (K): CB 32.100 32.100 31.789 0.311 RESID 169 (K): H 7.873 7.873 8.136 -0.263 RESID 170 (Q): N 114.942 114.942 118.694 -3.752 RESID 170 (Q): HA 4.180 4.180 4.056 0.124 RESID 170 (Q): C 178.500 178.500 177.790 0.710 RESID 170 (Q): CA 55.300 55.300 58.611 -3.311 RESID 170 (Q): CB 27.600 27.600 28.290 -0.690 RESID 170 (Q): H 7.674 7.674 7.543 0.131 RESID 171 (N): N 116.214 116.214 118.267 -2.053 RESID 171 (N): HA 4.540 4.540 4.634 -0.094 RESID 171 (N): C 180.300 180.300 175.015 5.285 RESID 171 (N): CA 53.900 53.900 53.970 -0.070 RESID 171 (N): CB 38.100 38.100 37.874 0.226 RESID 171 (N): H 7.720 7.720 7.850 -0.130 RESID 172 (I): N 119.025 119.025 119.966 -0.941 RESID 172 (I): HA 4.240 4.240 4.327 -0.087 RESID 172 (I): C 178.400 178.400 174.219 4.181 RESID 172 (I): CA 60.300 60.300 61.129 -0.829 RESID 172 (I): CB 38.400 38.400 37.914 0.486 RESID 172 (I): H 8.267 8.267 7.706 0.561 RESID 173 (E): N 124.603 124.603 120.164 4.439 RESID 173 (E): HA 4.260 4.260 4.577 -0.317 RESID 173 (E): C 178.300 178.300 175.291 3.009 RESID 173 (E): CA 56.600 56.600 55.272 1.328 RESID 173 (E): CB 30.200 30.200 30.116 0.084 RESID 173 (E): H 8.502 8.502 8.113 0.389 RESID 174 (N): N 120.404 120.404 119.826 0.578 RESID 174 (N): HA 4.700 4.700 4.650 0.050 RESID 174 (N): C 178.800 178.800 176.319 2.481 RESID 174 (N): CA 53.400 53.400 53.767 -0.367 RESID 174 (N): CB 38.800 38.800 39.682 -0.882 RESID 174 (N): H 8.546 8.546 8.108 0.438 RESID 175 (G): N 109.651 109.651 108.514 1.137 RESID 175 (G): C 179.500 179.500 175.024 4.476 RESID 175 (G): CA 45.700 45.700 46.114 -0.414 RESID 175 (G): H 8.513 8.513 8.633 -0.120 RESID 176 (G): N 108.998 108.998 112.467 -3.469 RESID 176 (G): C 180.500 180.500 174.730 5.770 RESID 176 (G): CA 45.400 45.400 44.983 0.418 RESID 176 (G): H 8.445 8.445 8.472 -0.027 RESID 177 (E): N 120.799 120.799 122.013 -1.214 RESID 177 (E): HA 4.270 4.270 4.413 -0.143 RESID 177 (E): C 177.900 177.900 176.406 1.494 RESID 177 (E): CA 56.700 56.700 55.669 1.030 RESID 177 (E): CB 30.200 30.200 30.960 -0.760 RESID 177 (E): H 8.353 8.353 8.091 0.262 RESID 178 (K): N 122.519 122.519 122.377 0.142 RESID 178 (K): HA 4.290 4.290 4.118 0.172 RESID 178 (K): C 177.900 177.900 175.474 2.426 RESID 178 (K): CA 56.500 56.500 57.717 -1.217 RESID 178 (K): CB 32.700 32.700 32.843 -0.143 RESID 178 (K): H 8.390 8.390 8.443 -0.053 RESID 179 (K): N 122.058 122.058 121.637 0.421 RESID 179 (K): HA 4.260 4.260 4.587 -0.327 RESID 179 (K): C 178.300 178.300 175.728 2.572 RESID 179 (K): CA 56.500 56.500 56.124 0.376 RESID 179 (K): CB 32.700 32.700 32.637 0.063 RESID 179 (K): H 8.295 8.295 8.387 -0.092 RESID 180 (N): N 119.356 119.356 116.615 2.741 RESID 180 (N): HA 4.700 4.700 4.399 0.301 RESID 180 (N): C 179.700 179.700 175.415 4.285 RESID 180 (N): CA 53.200 53.200 53.730 -0.529 RESID 180 (N): CB 38.700 38.700 37.092 1.608 RESID 180 (N): H 8.424 8.424 8.623 -0.199 RESID 181 (N): N 119.561 119.561 118.408 1.153 RESID 181 (N): HA 4.690 4.690 4.450 0.240 RESID 181 (N): C 179.200 179.200 175.787 3.413 RESID 181 (N): CA 53.300 53.300 54.848 -1.548 RESID 181 (N): CB 38.700 38.700 38.629 0.071 RESID 181 (N): H 8.394 8.394 8.542 -0.148 RESID 182 (K): N 121.540 121.540 116.782 4.758 RESID 182 (K): HA 4.320 4.320 4.100 0.220 RESID 182 (K): C 177.900 177.900 176.778 1.122 RESID 182 (K): CA 56.500 56.500 57.429 -0.929 RESID 182 (K): CB 32.800 32.800 32.021 0.779 RESID 182 (K): H 8.304 8.304 8.104 0.200 RESID 183 (S): N 116.603 116.603 117.250 -0.647 RESID 183 (S): HA 4.460 4.460 4.361 0.099 RESID 183 (S): C 180.300 180.300 173.911 6.389 RESID 183 (S): CA 58.700 58.700 58.953 -0.253 RESID 183 (S): CB 63.800 63.800 63.843 -0.043 RESID 183 (S): H 8.257 8.257 7.697 0.560 RESID 184 (K): N 123.544 123.544 122.760 0.784 RESID 184 (K): HA 4.330 4.330 4.446 -0.116 RESID 184 (K): C 178.300 178.300 176.829 1.471 RESID 184 (K): CA 56.400 56.400 55.420 0.980 RESID 184 (K): CB 33.000 33.000 33.479 -0.479 RESID 184 (K): H 8.309 8.309 8.135 0.174 RESID 185 (K): N 122.892 122.892 122.391 0.501 RESID 185 (K): HA 4.280 4.280 4.191 0.089 RESID 185 (K): C 178.300 178.300 176.639 1.661 RESID 185 (K): CA 56.300 56.300 56.847 -0.547 RESID 185 (K): CB 33.200 33.200 32.117 1.083 RESID 185 (K): H 8.265 8.265 8.481 -0.216 RESID 186 (K): N 123.989 123.989 124.186 -0.197 RESID 186 (K): HA 4.290 4.290 4.218 0.072 RESID 186 (K): C 179.100 179.100 176.242 2.858 RESID 186 (K): CA 56.400 56.400 56.021 0.379 RESID 186 (K): CB 33.100 33.100 33.105 -0.005 RESID 186 (K): H 8.357 8.357 8.509 -0.152 N HA C CA CB H RESID 23 (I): -0.076 0.082 0.467 -0.843 0.311 0.124 RESID 24 (G): -0.515 ----- 6.035 0.504 ----- -0.106 RESID 25 (L): 4.215 0.263 0.705 -0.057 0.992 0.494 RESID 26 (V): 1.954 -0.283 2.858 2.211 -2.306 0.264 RESID 27 (E): -3.251 -0.373 0.941 1.014 -0.127 -0.166 RESID 28 (R): 2.815 0.270 1.594 -0.417 0.995 -0.067 RESID 29 (T): 1.766 -0.308 6.436 1.088 -0.361 -0.015 RESID 30 (N): -3.519 -0.233 2.484 0.784 -1.078 -0.200 RESID 31 (A): 1.682 0.324 -3.179 0.986 0.283 -0.033 RESID 32 (A): 1.180 0.258 -4.851 1.276 -1.127 0.533 RESID 33 (L): 3.167 0.293 -2.344 1.792 1.262 0.398 RESID 34 (E): 0.612 0.012 -3.150 0.412 0.051 -0.045 RESID 35 (S): -0.116 -0.067 ----- 0.304 0.358 0.095 RESID 36 (S): 0.204 0.156 0.549 0.825 ----- -0.207 RESID 37 (S): 1.436 0.165 2.565 0.245 -0.586 -0.049 RESID 38 (K): 3.467 0.017 -2.393 0.642 -0.044 0.448 RESID 39 (D): 0.740 -0.103 -1.944 0.933 0.430 0.705 RESID 40 (L): -0.126 0.208 -1.675 0.652 -0.646 0.712 RESID 41 (K): 3.627 -0.119 -3.679 1.744 0.535 0.637 RESID 42 (N): 1.798 0.038 0.099 1.487 -0.445 0.277 RESID 43 (K): 1.337 0.108 -3.459 0.877 1.038 1.094 RESID 44 (I): 0.077 -0.059 0.168 0.639 -1.152 1.295 RESID 45 (L): 0.602 0.249 -3.466 0.155 0.216 -0.754 RESID 46 (K): 2.252 -0.082 -3.151 1.474 0.252 0.260 RESID 47 (I): 2.061 0.108 -2.796 0.938 1.733 1.159 RESID 48 (K): 3.107 0.058 -2.717 0.918 0.647 0.781 RESID 49 (K): 1.901 0.259 -4.836 1.026 0.188 1.110 RESID 50 (E): 1.495 0.036 -3.027 0.071 0.141 0.116 RESID 51 (A): 2.834 -0.015 -5.015 0.748 0.069 0.827 RESID 52 (T): 0.697 0.487 -0.938 0.120 0.343 0.859 RESID 53 (G): 0.647 ----- 4.137 -0.742 ----- 0.341 RESID 54 (K): -2.238 0.164 0.807 0.006 0.000 -0.796 RESID 55 (G): 0.177 ----- 6.387 0.760 ----- -0.024 RESID 56 (V): 0.211 -0.408 3.530 1.093 -1.105 0.117 RESID 57 (L): 2.940 0.125 1.165 -0.145 2.368 -0.356 RESID 58 (F): 1.765 -0.324 1.611 1.358 0.213 0.632 RESID 59 (E): -1.497 0.344 1.296 -0.893 0.583 1.117 RESID 60 (A): 3.304 0.146 -1.278 -0.806 -0.160 0.307 RESID 61 (F): 3.946 0.505 4.454 -1.682 1.061 -0.153 RESID 62 (T): 4.937 -0.044 5.786 0.020 0.937 0.264 RESID 63 (G): 2.534 ----- 6.481 -0.457 ----- -0.012 RESID 64 (L): ----- -0.495 0.826 2.217 0.500 ----- RESID 65 (K): 1.868 0.402 2.226 -1.014 1.119 -0.286 RESID 66 (T): 10.454 0.335 3.939 -1.335 2.308 0.152 RESID 67 (G): -0.011 ----- 5.128 -0.755 ----- 0.215 RESID 68 (S): 0.377 0.046 6.156 -0.109 1.173 0.052 RESID 69 (K): 1.598 0.118 2.455 -0.553 -0.297 1.081 RESID 70 (V): 5.371 -0.363 2.359 1.901 -1.654 0.890 RESID 71 (T): 2.668 0.644 3.860 -3.119 2.454 -0.418 RESID 72 (S): -0.309 0.254 3.535 -1.689 1.090 -0.279 RESID 73 (G): 2.859 ----- 5.279 0.310 ----- 1.110 RESID 74 (G): 1.724 ----- 6.439 1.028 ----- 0.784 RESID 75 (L): ----- 0.159 -1.610 0.651 0.314 ----- RESID 76 (A): -3.253 0.206 -5.042 0.145 0.374 0.373 RESID 77 (L): -0.668 0.078 -1.760 -0.001 -0.030 -0.539 RESID 78 (R): 1.525 0.352 -2.950 -0.129 0.902 -0.129 RESID 79 (E): -2.716 -0.191 -3.041 1.003 0.236 0.148 RESID 80 (A): -0.546 -0.028 -3.929 0.159 -0.174 -0.552 RESID 81 (K): -3.096 -0.210 -3.040 1.878 1.060 0.254 RESID 82 (V): -0.532 -0.368 -0.405 3.156 -0.379 0.691 RESID 83 (Q): -1.758 0.080 -1.637 0.446 0.542 0.749 RESID 84 (A): -1.193 -0.243 -5.427 0.379 0.612 1.094 RESID 85 (I): 3.232 -0.197 -2.309 1.864 0.886 0.523 RESID 86 (V): 6.128 0.052 -4.110 0.285 0.941 0.942 RESID 87 (E): -0.239 0.129 -5.003 -0.204 -1.112 0.147 RESID 88 (T): 4.704 0.243 0.865 1.598 -0.380 -0.168 RESID 89 (G): -0.329 ----- 3.000 0.328 ----- -0.096 RESID 90 (K): -1.317 0.019 -3.010 1.268 0.110 -0.410 RESID 91 (F): -0.773 0.142 0.879 0.487 0.467 -0.661 RESID 92 (L): -3.065 -0.246 -2.052 -0.106 -1.595 0.315 RESID 93 (K): 0.534 0.078 -2.424 -0.309 -0.411 0.145 RESID 94 (I): 0.742 -0.038 -1.654 0.100 -1.070 0.099 RESID 95 (I): 0.817 0.045 -0.097 -1.621 -1.898 0.125 RESID 96 (E): -0.932 -0.224 -0.601 -0.204 0.710 -0.078 RESID 97 (E): 0.079 -0.310 -4.252 1.266 0.614 0.315 RESID 98 (E): -0.728 -0.286 -2.190 0.681 -0.523 0.673 RESID 99 (A): 0.043 -0.027 -3.723 1.533 -0.046 1.208 RESID 100 (L): -3.234 -0.092 -4.799 -0.153 -0.513 0.468 RESID 101 (K): -0.158 0.101 -2.179 0.293 0.968 0.004 RESID 102 (L): -1.445 0.449 -1.421 -2.738 2.065 -0.516 RESID 103 (K): 2.284 -0.005 -0.858 1.394 0.641 0.170 RESID 104 (E): 0.649 0.424 -1.707 -0.855 0.383 0.774 RESID 105 (T): -1.342 0.329 2.422 -1.183 1.000 -0.096 RESID 106 (G): -0.376 ----- 6.928 -0.018 ----- 0.719 RESID 107 (N): -0.558 0.354 3.301 -1.041 2.242 0.390 RESID 108 (S): -5.019 0.044 2.092 -0.817 -0.213 -0.016 RESID 109 (G): -1.707 ----- 1.302 -0.146 ----- -0.088 RESID 110 (Q): 0.660 -0.048 -2.557 0.318 -0.022 0.254 RESID 111 (F): -1.775 0.017 ----- 0.409 -1.085 -0.778 RESID 112 (L): 0.862 0.038 -3.768 0.254 0.098 -0.162 RESID 113 (A): -0.268 0.191 -6.370 0.255 -0.149 0.327 RESID 114 (M): -0.576 0.132 -0.727 2.868 3.015 0.314 RESID 115 (F): 0.846 0.051 0.579 -0.658 -0.446 0.363 RESID 116 (D): 0.627 -0.214 -3.221 0.649 -0.785 0.530 RESID 117 (L): -2.221 -0.027 -2.457 0.597 0.046 -0.275 RESID 118 (M): 0.698 -0.092 -1.456 2.122 1.076 -0.037 RESID 119 (L): 3.272 -0.273 -1.612 1.533 -0.482 1.066 RESID 120 (E): 0.697 -0.245 -4.825 0.916 -0.635 0.078 RESID 121 (V): -0.533 -0.120 -0.862 0.783 -1.079 0.225 RESID 122 (V): 6.931 -0.147 -0.994 2.443 0.123 0.929 RESID 123 (E): 2.376 0.091 -3.939 1.225 -0.887 0.321 RESID 124 (S): 1.923 ----- 2.056 1.213 ----- 0.144 RESID 125 (L): -2.590 -0.027 -1.975 -0.044 -0.097 -0.155 RESID 126 (E): 0.794 -0.295 -3.951 0.509 -1.233 0.163 RESID 127 (D): -1.035 0.014 -0.524 -0.256 0.459 0.012 RESID 128 (V): -6.200 -0.277 4.505 -2.831 0.675 -0.453 RESID 129 (G): -5.619 ----- 5.646 0.107 ----- -0.036 RESID 130 (I): 0.512 0.092 5.100 -0.409 -1.636 0.229 RESID 131 (I): 1.269 0.035 0.448 -0.409 1.818 -0.459 RESID 132 (G): -2.705 ----- 4.791 -1.500 ----- 0.350 RESID 133 (L): 6.224 -0.519 -0.252 3.704 1.750 -0.067 RESID 134 (K): -3.983 -0.298 -0.505 0.242 -0.229 1.222 RESID 135 (A): -1.287 -0.060 -5.237 0.493 0.212 -0.327 RESID 136 (R): -1.212 0.049 -2.797 0.211 -0.450 -0.035 RESID 137 (V): -1.519 0.180 -1.601 0.396 -0.054 -0.142 RESID 138 (L): 2.726 0.159 -4.624 -0.171 0.267 0.959 RESID 139 (E): 3.531 -0.023 -3.144 0.910 0.008 0.278 RESID 140 (E): -2.899 0.176 -2.170 -0.749 -0.027 0.230 RESID 141 (S): -0.277 0.146 3.405 -1.366 0.734 0.112 RESID 142 (K): 1.758 -0.013 -0.409 0.225 -0.518 -0.059 RESID 143 (N): -1.295 0.034 4.345 -0.753 -0.390 0.216 RESID 144 (N): -0.135 -0.114 ----- 0.245 -1.139 -0.007 RESID 145 (P): ----- 0.014 ----- -0.485 0.801 ----- RESID 146 (I): -4.573 -0.466 6.966 -1.447 -2.636 0.300 RESID 147 (N): -2.362 -0.004 4.841 -1.698 -3.016 -0.159 RESID 148 (T): -10.907 0.017 6.835 -7.770 4.373 -1.027 RESID 149 (A): 4.865 0.336 -0.646 2.966 -0.510 0.544 RESID 150 (E): -5.685 -0.097 -3.678 1.747 -0.305 0.098 RESID 151 (R): -1.291 0.075 ----- 0.081 0.738 -0.456 RESID 152 (L): ----- -0.039 -1.637 0.125 -0.085 -0.101 RESID 153 (L): 0.320 -0.045 -3.557 0.163 -0.404 1.330 RESID 154 (A): 2.768 0.222 -5.045 0.317 -0.172 -0.118 RESID 155 (A): 2.649 0.160 -4.309 0.186 -0.748 -0.831 RESID 156 (K): -0.284 -0.121 -1.714 0.743 -0.612 1.028 RESID 157 (A): 0.301 0.327 -5.172 -0.359 -0.399 0.423 RESID 158 (Q): 1.205 0.074 -3.216 0.321 -0.360 0.261 RESID 159 (I): 0.491 -0.128 -1.416 1.122 0.525 0.784 RESID 160 (E): 0.207 -0.173 -3.755 0.427 0.882 0.037 RESID 161 (N): 2.031 0.033 -0.185 1.364 -0.378 0.489 RESID 162 (Q): -0.106 -0.164 -2.252 1.274 0.019 0.468 RESID 163 (L): -3.308 0.033 -1.793 -0.573 -1.150 0.874 RESID 164 (K): 1.831 -0.010 -2.857 0.432 -0.102 0.235 RESID 165 (V): 0.205 -0.066 -1.755 0.427 0.015 0.149 RESID 166 (V): -1.804 0.111 -1.849 -0.608 0.090 -0.395 RESID 167 (K): 2.402 -0.306 -3.141 1.114 0.616 1.157 RESID 168 (E): 0.716 -0.080 -3.842 0.094 -0.180 0.877 RESID 169 (K): -0.097 0.045 -1.611 0.195 0.311 -0.263 RESID 170 (Q): -3.752 0.124 0.710 -3.311 -0.690 0.131 RESID 171 (N): -2.053 -0.094 5.285 -0.070 0.226 -0.130 RESID 172 (I): -0.941 -0.087 4.181 -0.829 0.486 0.561 RESID 173 (E): 4.439 -0.317 3.009 1.328 0.084 0.389 RESID 174 (N): 0.578 0.050 2.481 -0.367 -0.882 0.438 RESID 175 (G): 1.137 ----- 4.476 -0.414 ----- -0.120 RESID 176 (G): -3.469 ----- 5.770 0.418 ----- -0.027 RESID 177 (E): -1.214 -0.143 1.494 1.030 -0.760 0.262 RESID 178 (K): 0.142 0.172 2.426 -1.217 -0.143 -0.053 RESID 179 (K): 0.421 -0.327 2.572 0.376 0.063 -0.092 RESID 180 (N): 2.741 0.301 4.285 -0.529 1.608 -0.199 RESID 181 (N): 1.153 0.240 3.413 -1.548 0.071 -0.148 RESID 182 (K): 4.758 0.220 1.122 -0.929 0.779 0.200 RESID 183 (S): -0.647 0.099 6.389 -0.253 -0.043 0.560 RESID 184 (K): 0.784 -0.116 1.471 0.980 -0.479 0.174 RESID 185 (K): 0.501 0.089 1.661 -0.547 1.083 -0.216 RESID 186 (K): -0.197 0.072 2.858 0.379 -0.005 -0.152 DATA CS_STAT_INFO N RMS: 2.671 ppm Count: 160 Average Difference: -0.375 +/- 2.652 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 169 Average Difference: -0.043 +/- 0.227 ppm DATA CS_STAT_INFO C RMS: 3.418 ppm Count: 160 Average Difference: 0.045 +/- 3.428 ppm DATA CS_STAT_INFO CA RMS: 1.284 ppm Count: 165 Average Difference: -0.211 +/- 1.270 ppm DATA CS_STAT_INFO CB RMS: 1.008 ppm Count: 149 Average Difference: -0.120 +/- 1.004 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 161 Average Difference: -0.217 +/- 0.481 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 22 (S): HA 4.320 4.320 4.478 -0.158 RESID 22 (S): C 178.300 178.300 175.342 2.958 RESID 22 (S): CA 58.200 58.200 58.723 -0.523 RESID 22 (S): CB 63.600 63.600 63.364 0.236 RESID 23 (I): N 122.504 122.504 118.436 4.068 RESID 23 (I): HA 4.170 4.170 3.602 0.568 RESID 23 (I): C 178.300 178.300 176.007 2.293 RESID 23 (I): CA 61.600 61.600 63.387 -1.787 RESID 23 (I): CB 38.600 38.600 37.102 1.498 RESID 23 (I): H 8.230 8.230 7.759 0.471 RESID 24 (G): N 112.967 112.967 108.055 4.912 RESID 24 (G): C 180.700 180.700 175.215 5.485 RESID 24 (G): CA 45.300 45.300 45.056 0.244 RESID 24 (G): H 8.480 8.480 8.462 0.018 RESID 25 (L): N 121.844 121.844 117.572 4.272 RESID 25 (L): HA 4.270 4.270 3.764 0.506 RESID 25 (L): C 176.900 176.900 177.454 -0.554 RESID 25 (L): CA 56.000 56.000 57.014 -1.014 RESID 25 (L): CB 42.400 42.400 40.797 1.603 RESID 25 (L): H 8.053 8.053 8.019 0.034 RESID 26 (V): N 120.966 120.966 116.332 4.634 RESID 26 (V): HA 3.940 3.940 3.626 0.314 RESID 26 (V): C 178.300 178.300 175.693 2.607 RESID 26 (V): CA 63.300 63.300 63.614 -0.314 RESID 26 (V): CB 32.400 32.400 30.953 1.447 RESID 26 (V): H 8.164 8.164 7.854 0.310 RESID 27 (E): N 123.816 123.816 121.642 2.174 RESID 27 (E): HA 4.190 4.190 4.235 -0.045 RESID 27 (E): C 177.500 177.500 176.288 1.212 RESID 27 (E): CA 57.500 57.500 56.409 1.091 RESID 27 (E): CB 30.000 30.000 29.756 0.243 RESID 27 (E): H 8.468 8.468 8.448 0.020 RESID 28 (R): N 121.551 121.551 125.123 -3.572 RESID 28 (R): HA 4.300 4.300 4.158 0.142 RESID 28 (R): C 177.300 177.300 176.342 0.958 RESID 28 (R): CA 57.100 57.100 57.098 0.002 RESID 28 (R): CB 30.500 30.500 30.520 -0.020 RESID 28 (R): H 8.362 8.362 8.459 -0.097 RESID 29 (T): N 115.659 115.659 118.112 -2.453 RESID 29 (T): HA 4.230 4.230 4.069 0.161 RESID 29 (T): C 180.200 180.200 174.217 5.983 RESID 29 (T): CA 63.000 63.000 63.384 -0.384 RESID 29 (T): CB 69.600 69.600 67.901 1.699 RESID 29 (T): H 8.116 8.116 8.568 -0.452 RESID 30 (N): N 120.773 120.773 121.634 -0.861 RESID 30 (N): HA 4.610 4.610 4.677 -0.067 RESID 30 (N): C 178.800 178.800 176.015 2.785 RESID 30 (N): CA 54.000 54.000 53.634 0.366 RESID 30 (N): CB 38.500 38.500 38.958 -0.458 RESID 30 (N): H 8.645 8.645 8.719 -0.074 RESID 31 (A): N 125.415 125.415 122.475 2.940 RESID 31 (A): HA 4.180 4.180 4.232 -0.052 RESID 31 (A): C 174.900 174.900 178.176 -3.276 RESID 31 (A): CA 55.100 55.100 54.110 0.990 RESID 31 (A): CB 18.500 18.500 18.860 -0.360 RESID 31 (A): H 8.423 8.423 7.702 0.721 RESID 32 (A): N 122.070 122.070 120.522 1.548 RESID 32 (A): HA 4.220 4.220 4.199 0.021 RESID 32 (A): C 173.500 173.500 176.981 -3.481 RESID 32 (A): CA 55.000 55.000 51.957 3.043 RESID 32 (A): CB 17.900 17.900 19.098 -1.198 RESID 32 (A): H 8.201 8.201 8.126 0.075 RESID 33 (L): N 119.724 119.724 116.693 3.031 RESID 33 (L): HA 4.190 4.190 3.994 0.196 RESID 33 (L): C 175.400 175.400 177.014 -1.614 RESID 33 (L): CA 57.500 57.500 55.268 2.232 RESID 33 (L): CB 41.900 41.900 39.750 2.150 RESID 33 (L): H 8.320 8.320 7.815 0.505 RESID 34 (E): N 121.272 121.272 119.835 1.437 RESID 34 (E): HA 3.980 3.980 4.018 -0.038 RESID 34 (E): C 175.400 175.400 178.104 -2.704 RESID 34 (E): CA 60.000 60.000 59.268 0.732 RESID 34 (E): CB 29.400 29.400 29.197 0.203 RESID 34 (E): H 8.505 8.505 8.470 0.035 RESID 35 (S): N 114.596 114.596 113.725 0.871 RESID 35 (S): HA 4.200 4.200 4.210 -0.010 RESID 35 (S): CA 61.800 61.800 60.701 1.099 RESID 35 (S): CB 62.600 62.600 62.522 0.078 RESID 35 (S): H 8.322 8.322 8.465 -0.143 RESID 36 (S): N 117.044 117.044 116.340 0.704 RESID 36 (S): HA 4.400 4.400 4.364 0.036 RESID 36 (S): C 177.000 177.000 177.289 -0.289 RESID 36 (S): CA 62.400 62.400 61.275 1.125 RESID 36 (S): H 8.100 8.100 8.208 -0.108 RESID 37 (S): N 118.600 118.600 117.084 1.516 RESID 37 (S): HA 4.200 4.200 3.505 0.695 RESID 37 (S): C 178.800 178.800 176.403 2.397 RESID 37 (S): CA 61.700 61.700 60.771 0.929 RESID 37 (S): CB 62.400 62.400 62.839 -0.439 RESID 37 (S): H 8.488 8.488 8.197 0.291 RESID 38 (K): N 123.694 123.694 121.649 2.045 RESID 38 (K): HA 3.950 3.950 3.987 -0.037 RESID 38 (K): C 175.700 175.700 177.602 -1.902 RESID 38 (K): CA 60.000 60.000 58.500 1.500 RESID 38 (K): CB 32.100 32.100 31.970 0.130 RESID 38 (K): H 7.778 7.778 7.533 0.245 RESID 39 (D): N 119.528 119.528 118.920 0.608 RESID 39 (D): HA 4.430 4.430 4.515 -0.085 RESID 39 (D): C 176.100 176.100 177.590 -1.490 RESID 39 (D): CA 57.300 57.300 55.922 1.378 RESID 39 (D): CB 41.000 41.000 40.989 0.011 RESID 39 (D): H 8.073 8.073 7.419 0.654 RESID 40 (L): N 120.811 120.811 121.429 -0.618 RESID 40 (L): HA 4.140 4.140 3.930 0.210 RESID 40 (L): C 176.400 176.400 177.753 -1.353 RESID 40 (L): CA 57.800 57.800 57.332 0.468 RESID 40 (L): CB 40.700 40.700 41.824 -1.124 RESID 40 (L): H 7.913 7.913 7.916 -0.003 RESID 41 (K): N 119.058 119.058 115.247 3.811 RESID 41 (K): HA 3.790 3.790 3.882 -0.092 RESID 41 (K): C 175.100 175.100 178.059 -2.959 RESID 41 (K): CA 60.500 60.500 58.757 1.743 RESID 41 (K): CB 32.000 32.000 31.333 0.667 RESID 41 (K): H 8.211 8.211 7.939 0.272 RESID 42 (N): N 117.136 117.136 115.204 1.932 RESID 42 (N): HA 4.510 4.510 4.596 -0.086 RESID 42 (N): C 176.500 176.500 176.620 -0.120 RESID 42 (N): CA 56.200 56.200 54.374 1.826 RESID 42 (N): CB 38.100 38.100 38.294 -0.194 RESID 42 (N): H 7.973 7.973 7.791 0.182 RESID 43 (K): N 122.912 122.912 122.392 0.520 RESID 43 (K): HA 4.090 4.090 3.994 0.096 RESID 43 (K): C 175.500 175.500 178.994 -3.494 RESID 43 (K): CA 59.700 59.700 58.804 0.895 RESID 43 (K): CB 32.500 32.500 31.551 0.949 RESID 43 (K): H 8.381 8.381 7.955 0.426 RESID 44 (I): N 120.306 120.306 119.909 0.397 RESID 44 (I): HA 3.570 3.570 3.648 -0.078 RESID 44 (I): C 177.200 177.200 177.064 0.136 RESID 44 (I): CA 64.900 64.900 64.219 0.681 RESID 44 (I): CB 36.500 36.500 37.695 -1.195 RESID 44 (I): H 8.677 8.677 7.400 1.277 RESID 45 (L): N 119.402 119.402 118.861 0.541 RESID 45 (L): HA 4.000 4.000 3.754 0.246 RESID 45 (L): C 175.100 175.100 178.345 -3.245 RESID 45 (L): CA 58.300 58.300 57.938 0.362 RESID 45 (L): CB 41.400 41.400 41.254 0.146 RESID 45 (L): H 7.693 7.693 8.405 -0.712 RESID 46 (K): N 121.303 121.303 119.219 2.084 RESID 46 (K): HA 4.010 4.010 4.136 -0.126 RESID 46 (K): C 175.600 175.600 178.577 -2.977 RESID 46 (K): CA 60.100 60.100 58.489 1.611 RESID 46 (K): CB 32.300 32.300 32.513 -0.213 RESID 46 (K): H 7.788 7.788 7.535 0.253 RESID 47 (I): N 122.699 122.699 119.629 3.070 RESID 47 (I): HA 3.740 3.740 3.804 -0.064 RESID 47 (I): C 175.500 175.500 178.173 -2.673 RESID 47 (I): CA 65.300 65.300 63.157 2.143 RESID 47 (I): CB 38.500 38.500 36.778 1.722 RESID 47 (I): H 8.503 8.503 8.121 0.382 RESID 48 (K): N 121.252 121.252 120.028 1.224 RESID 48 (K): HA 3.950 3.950 3.884 0.066 RESID 48 (K): C 175.600 175.600 178.762 -3.162 RESID 48 (K): CA 60.200 60.200 59.421 0.779 RESID 48 (K): CB 32.500 32.500 32.032 0.468 RESID 48 (K): H 8.570 8.570 7.961 0.609 RESID 49 (K): N 121.564 121.564 119.129 2.435 RESID 49 (K): HA 4.100 4.100 3.959 0.141 RESID 49 (K): C 174.700 174.700 178.637 -3.937 RESID 49 (K): CA 60.000 60.000 59.263 0.737 RESID 49 (K): CB 32.500 32.500 32.242 0.258 RESID 49 (K): H 8.409 8.409 7.477 0.932 RESID 50 (E): N 121.252 121.252 119.634 1.618 RESID 50 (E): HA 4.080 4.080 3.974 0.106 RESID 50 (E): C 175.400 175.400 178.988 -3.588 RESID 50 (E): CA 59.100 59.100 59.696 -0.596 RESID 50 (E): CB 29.200 29.200 29.413 -0.213 RESID 50 (E): H 8.557 8.557 7.765 0.792 RESID 51 (A): N 121.972 121.972 119.588 2.384 RESID 51 (A): HA 4.240 4.240 4.155 0.085 RESID 51 (A): C 174.200 174.200 179.233 -5.033 RESID 51 (A): CA 55.000 55.000 54.386 0.614 RESID 51 (A): CB 18.000 18.000 18.168 -0.168 RESID 51 (A): H 8.239 8.239 8.090 0.149 RESID 52 (T): N 115.980 115.980 114.743 1.237 RESID 52 (T): HA 4.550 4.550 4.247 0.303 RESID 52 (T): C 175.600 175.600 177.081 -1.481 RESID 52 (T): CA 66.000 66.000 66.095 -0.095 RESID 52 (T): CB 69.100 69.100 68.593 0.507 RESID 52 (T): H 8.881 8.881 7.497 1.384 RESID 53 (G): N 111.090 111.090 108.504 2.586 RESID 53 (G): C 179.900 179.900 174.897 5.003 RESID 53 (G): CA 46.700 46.700 45.207 1.493 RESID 53 (G): H 8.126 8.126 7.783 0.343 RESID 54 (K): N 119.314 119.314 120.022 -0.708 RESID 54 (K): HA 4.420 4.420 4.328 0.092 RESID 54 (K): C 178.100 178.100 176.819 1.281 RESID 54 (K): CA 56.300 56.300 55.214 1.086 RESID 54 (K): CB 33.100 33.100 31.800 1.300 RESID 54 (K): H 7.472 7.472 7.337 0.135 RESID 55 (G): N 106.781 106.781 106.725 0.056 RESID 55 (G): C 180.500 180.500 174.429 6.071 RESID 55 (G): CA 45.400 45.400 45.146 0.254 RESID 55 (G): H 7.823 7.823 7.583 0.240 RESID 56 (V): N 120.628 120.628 121.633 -1.005 RESID 56 (V): HA 3.680 3.680 4.060 -0.380 RESID 56 (V): C 179.600 179.600 176.243 3.357 RESID 56 (V): CA 63.300 63.300 62.732 0.568 RESID 56 (V): CB 31.700 31.700 32.152 -0.452 RESID 56 (V): H 7.673 7.673 7.495 0.178 RESID 57 (L): N 127.895 127.895 128.571 -0.676 RESID 57 (L): HA 4.570 4.570 4.502 0.068 RESID 57 (L): C 178.100 178.100 176.092 2.008 RESID 57 (L): CA 53.600 53.600 53.954 -0.354 RESID 57 (L): CB 42.500 42.500 39.551 2.949 RESID 57 (L): H 8.155 8.155 8.670 -0.515 RESID 58 (F): N 122.287 122.287 121.852 0.435 RESID 58 (F): HA 4.250 4.250 4.324 -0.074 RESID 58 (F): C 178.000 178.000 177.094 0.906 RESID 58 (F): CA 60.100 60.100 60.244 -0.144 RESID 58 (F): CB 39.200 39.200 40.263 -1.063 RESID 58 (F): H 8.538 8.538 7.859 0.679 RESID 59 (E): N 120.158 120.158 120.810 -0.652 RESID 59 (E): HA 4.220 4.220 4.238 -0.018 RESID 59 (E): C 178.600 178.600 176.957 1.643 RESID 59 (E): CA 57.000 57.000 58.103 -1.103 RESID 59 (E): CB 30.000 30.000 29.101 0.899 RESID 59 (E): H 8.702 8.702 8.638 0.064 RESID 60 (A): N 123.507 123.507 122.769 0.738 RESID 60 (A): HA 4.250 4.250 4.129 0.121 RESID 60 (A): C 177.000 177.000 176.080 0.920 RESID 60 (A): CA 52.700 52.700 51.074 1.626 RESID 60 (A): CB 19.100 19.100 17.073 2.026 RESID 60 (A): H 8.082 8.082 7.897 0.185 RESID 61 (F): N 117.838 117.838 118.781 -0.943 RESID 61 (F): HA 4.650 4.650 4.195 0.455 RESID 61 (F): C 178.700 178.700 175.636 3.064 RESID 61 (F): CA 58.000 58.000 56.637 1.363 RESID 61 (F): CB 39.400 39.400 38.784 0.616 RESID 61 (F): H 8.020 8.020 7.182 0.838 RESID 62 (T): N 113.512 113.512 114.466 -0.954 RESID 62 (T): HA 4.330 4.330 4.034 0.296 RESID 62 (T): C 179.600 179.600 173.591 6.009 RESID 62 (T): CA 61.800 61.800 63.447 -1.647 RESID 62 (T): CB 70.000 70.000 67.937 2.063 RESID 62 (T): H 7.897 7.897 8.759 -0.862 RESID 63 (G): N 111.512 111.512 109.034 2.478 RESID 63 (G): C 180.400 180.400 173.123 7.277 RESID 63 (G): CA 45.500 45.500 44.750 0.750 RESID 63 (G): H 8.467 8.467 8.275 0.192 RESID 64 (L): HA 4.320 4.320 4.926 -0.606 RESID 64 (L): C 177.900 177.900 176.229 1.671 RESID 64 (L): CA 55.300 55.300 53.666 1.634 RESID 64 (L): CB 42.400 42.400 43.140 -0.740 RESID 65 (K): N 121.435 121.435 121.779 -0.344 RESID 65 (K): HA 4.380 4.380 4.304 0.076 RESID 65 (K): C 177.900 177.900 175.848 2.052 RESID 65 (K): CA 56.500 56.500 55.989 0.511 RESID 65 (K): CB 32.700 32.700 30.392 2.308 RESID 65 (K): H 8.349 8.349 8.670 -0.321 RESID 66 (T): N 114.569 114.569 110.566 4.003 RESID 66 (T): HA 4.280 4.280 3.925 0.355 RESID 66 (T): C 179.700 179.700 176.009 3.691 RESID 66 (T): CA 62.300 62.300 62.653 -0.353 RESID 66 (T): CB 69.900 69.900 68.212 1.688 RESID 66 (T): H 8.030 8.030 7.762 0.268 RESID 67 (G): N 110.147 110.147 106.370 3.777 RESID 67 (G): C 180.400 180.400 175.542 4.858 RESID 67 (G): CA 45.600 45.600 46.569 -0.969 RESID 67 (G): H 7.927 7.927 8.714 -0.787 RESID 68 (S): N 115.744 115.744 114.761 0.983 RESID 68 (S): HA 4.440 4.440 4.280 0.160 RESID 68 (S): C 180.100 180.100 175.562 4.538 RESID 68 (S): CA 58.700 58.700 59.695 -0.995 RESID 68 (S): CB 63.900 63.900 62.757 1.143 RESID 68 (S): H 8.163 8.163 7.589 0.574 RESID 69 (K): N 123.051 123.051 121.881 1.170 RESID 69 (K): HA 4.370 4.370 4.126 0.244 RESID 69 (K): C 178.200 178.200 177.277 0.923 RESID 69 (K): CA 56.300 56.300 58.904 -2.604 RESID 69 (K): CB 33.000 33.000 32.776 0.224 RESID 69 (K): H 8.420 8.420 7.741 0.679 RESID 70 (V): N 121.188 121.188 114.905 6.283 RESID 70 (V): HA 4.170 4.170 4.240 -0.070 RESID 70 (V): C 178.300 178.300 177.007 1.293 RESID 70 (V): CA 62.400 62.400 62.530 -0.130 RESID 70 (V): CB 32.700 32.700 33.510 -0.810 RESID 70 (V): H 8.172 8.172 7.574 0.598 RESID 71 (T): N 117.844 117.844 114.155 3.689 RESID 71 (T): HA 4.430 4.430 3.818 0.612 RESID 71 (T): C 180.000 180.000 174.967 5.033 RESID 71 (T): CA 61.800 61.800 66.407 -4.607 RESID 71 (T): CB 69.900 69.900 66.845 3.055 RESID 71 (T): H 8.245 8.245 8.166 0.079 RESID 72 (S): N 118.082 118.082 117.473 0.609 RESID 72 (S): HA 4.470 4.470 4.174 0.296 RESID 72 (S): C 179.700 179.700 176.208 3.492 RESID 72 (S): CA 58.900 58.900 61.363 -2.463 RESID 72 (S): CB 63.900 63.900 62.610 1.290 RESID 72 (S): H 8.371 8.371 8.474 -0.103 RESID 73 (G): N 110.521 110.521 108.316 2.205 RESID 73 (G): C 179.900 179.900 176.036 3.864 RESID 73 (G): CA 45.900 45.900 46.472 -0.572 RESID 73 (G): H 8.491 8.491 8.815 -0.324 RESID 74 (G): N 108.714 108.714 110.071 -1.357 RESID 74 (G): C 180.500 180.500 175.970 4.530 RESID 74 (G): CA 45.400 45.400 47.082 -1.682 RESID 74 (G): H 8.280 8.280 8.345 -0.065 RESID 75 (L): HA 4.280 4.280 4.028 0.252 RESID 75 (L): C 176.800 176.800 179.082 -2.282 RESID 75 (L): CA 58.100 58.100 57.793 0.307 RESID 75 (L): CB 41.800 41.800 41.599 0.201 RESID 76 (A): N 119.596 119.596 120.703 -1.107 RESID 76 (A): HA 4.210 4.210 4.154 0.056 RESID 76 (A): C 174.200 174.200 179.637 -5.437 RESID 76 (A): CA 55.000 55.000 54.501 0.499 RESID 76 (A): CB 18.500 18.500 18.506 -0.006 RESID 76 (A): H 8.335 8.335 7.389 0.946 RESID 77 (L): N 119.937 119.937 121.859 -1.922 RESID 77 (L): HA 4.030 4.030 4.035 -0.005 RESID 77 (L): C 177.100 177.100 178.346 -1.246 RESID 77 (L): CA 57.800 57.800 57.983 -0.183 RESID 77 (L): CB 41.500 41.500 41.797 -0.297 RESID 77 (L): H 7.672 7.672 8.476 -0.804 RESID 78 (R): N 119.483 119.483 117.842 1.641 RESID 78 (R): HA 4.270 4.270 3.943 0.327 RESID 78 (R): C 175.900 175.900 178.374 -2.474 RESID 78 (R): CA 59.900 59.900 58.738 1.162 RESID 78 (R): CB 31.000 31.000 29.779 1.221 RESID 78 (R): H 7.530 7.530 8.064 -0.534 RESID 79 (E): N 116.785 116.785 119.306 -2.521 RESID 79 (E): HA 3.930 3.930 4.056 -0.126 RESID 79 (E): C 175.600 175.600 177.978 -2.378 RESID 79 (E): CA 59.800 59.800 59.196 0.605 RESID 79 (E): CB 29.900 29.900 29.275 0.625 RESID 79 (E): H 8.658 8.658 7.768 0.890 RESID 80 (A): N 122.085 122.085 120.833 1.252 RESID 80 (A): HA 4.180 4.180 4.194 -0.014 RESID 80 (A): C 175.400 175.400 179.357 -3.957 RESID 80 (A): CA 55.000 55.000 54.342 0.658 RESID 80 (A): CB 18.300 18.300 18.543 -0.243 RESID 80 (A): H 7.815 7.815 7.645 0.170 RESID 81 (K): N 116.005 116.005 118.517 -2.512 RESID 81 (K): HA 3.840 3.840 4.028 -0.188 RESID 81 (K): C 176.000 176.000 178.743 -2.743 RESID 81 (K): CA 61.400 61.400 58.907 2.493 RESID 81 (K): CB 33.600 33.600 32.264 1.336 RESID 81 (K): H 8.123 8.123 7.628 0.495 RESID 82 (V): N 116.948 116.948 118.047 -1.099 RESID 82 (V): HA 3.430 3.430 3.770 -0.340 RESID 82 (V): C 177.000 177.000 177.207 -0.207 RESID 82 (V): CA 68.400 68.400 65.138 3.262 RESID 82 (V): CB 31.500 31.500 31.799 -0.299 RESID 82 (V): H 8.069 8.069 7.347 0.722 RESID 83 (Q): N 118.325 118.325 117.713 0.612 RESID 83 (Q): HA 3.960 3.960 3.940 0.020 RESID 83 (Q): C 175.800 175.800 177.530 -1.730 RESID 83 (Q): CA 59.200 59.200 58.091 1.109 RESID 83 (Q): CB 28.500 28.500 27.989 0.511 RESID 83 (Q): H 8.398 8.398 7.821 0.577 RESID 84 (A): N 120.436 120.436 122.415 -1.979 RESID 84 (A): HA 3.750 3.750 4.069 -0.319 RESID 84 (A): C 174.100 174.100 179.849 -5.749 RESID 84 (A): CA 55.400 55.400 54.690 0.710 RESID 84 (A): CB 18.500 18.500 18.065 0.435 RESID 84 (A): H 8.527 8.527 7.476 1.051 RESID 85 (I): N 122.678 122.678 118.894 3.784 RESID 85 (I): HA 3.450 3.450 3.663 -0.213 RESID 85 (I): C 176.100 176.100 178.130 -2.030 RESID 85 (I): CA 66.700 66.700 64.555 2.146 RESID 85 (I): CB 38.400 38.400 37.396 1.004 RESID 85 (I): H 8.470 8.470 8.148 0.322 RESID 86 (V): N 124.347 124.347 117.801 6.546 RESID 86 (V): HA 3.680 3.680 3.656 0.024 RESID 86 (V): C 174.500 174.500 178.634 -4.134 RESID 86 (V): CA 66.900 66.900 66.473 0.427 RESID 86 (V): CB 31.600 31.600 30.516 1.084 RESID 86 (V): H 8.801 8.801 7.472 1.329 RESID 87 (E): N 117.844 117.844 119.113 -1.269 RESID 87 (E): HA 4.250 4.250 4.196 0.054 RESID 87 (E): C 174.500 174.500 178.898 -4.398 RESID 87 (E): CA 58.700 58.700 59.228 -0.528 RESID 87 (E): CB 28.300 28.300 29.192 -0.892 RESID 87 (E): H 8.242 8.242 8.513 -0.271 RESID 88 (T): N 118.937 118.937 111.974 6.963 RESID 88 (T): HA 4.300 4.300 4.185 0.115 RESID 88 (T): C 177.800 177.800 176.790 1.010 RESID 88 (T): CA 67.600 67.600 65.684 1.916 RESID 88 (T): CB 67.800 67.800 68.631 -0.831 RESID 88 (T): H 8.301 8.301 7.766 0.535 RESID 89 (G): N 109.651 109.651 109.004 0.647 RESID 89 (G): C 178.500 178.500 175.856 2.644 RESID 89 (G): CA 47.500 47.500 46.809 0.691 RESID 89 (G): H 8.510 8.510 8.131 0.379 RESID 90 (K): N 120.353 120.353 121.412 -1.059 RESID 90 (K): HA 4.090 4.090 4.162 -0.072 RESID 90 (K): C 175.400 175.400 179.094 -3.694 RESID 90 (K): CA 60.000 60.000 58.328 1.672 RESID 90 (K): CB 32.300 32.300 32.277 0.023 RESID 90 (K): H 7.357 7.357 7.440 -0.083 RESID 91 (F): N 120.335 120.335 121.009 -0.674 RESID 91 (F): HA 4.420 4.420 4.272 0.148 RESID 91 (F): C 177.900 177.900 176.983 0.917 RESID 91 (F): CA 60.900 60.900 60.755 0.145 RESID 91 (F): CB 39.900 39.900 39.110 0.790 RESID 91 (F): H 7.322 7.322 7.619 -0.297 RESID 92 (L): N 118.312 118.312 120.083 -1.771 RESID 92 (L): HA 3.720 3.720 4.018 -0.298 RESID 92 (L): C 176.300 176.300 178.185 -1.885 RESID 92 (L): CA 57.700 57.700 57.256 0.444 RESID 92 (L): CB 40.400 40.400 41.883 -1.483 RESID 92 (L): H 8.477 8.477 8.472 0.005 RESID 93 (K): N 118.505 118.505 118.374 0.131 RESID 93 (K): HA 4.100 4.100 4.104 -0.004 RESID 93 (K): C 176.400 176.400 178.479 -2.079 RESID 93 (K): CA 58.800 58.800 58.544 0.257 RESID 93 (K): CB 31.800 31.800 32.249 -0.450 RESID 93 (K): H 7.548 7.548 7.501 0.047 RESID 94 (I): N 121.209 121.209 119.278 1.931 RESID 94 (I): HA 3.810 3.810 3.711 0.099 RESID 94 (I): C 176.300 176.300 177.826 -1.526 RESID 94 (I): CA 64.500 64.500 64.228 0.272 RESID 94 (I): CB 36.900 36.900 38.144 -1.244 RESID 94 (I): H 7.177 7.177 7.310 -0.133 RESID 95 (I): N 119.493 119.493 120.252 -0.759 RESID 95 (I): HA 3.460 3.460 3.447 0.013 RESID 95 (I): C 177.900 177.900 177.673 0.227 RESID 95 (I): CA 63.500 63.500 65.710 -2.210 RESID 95 (I): CB 35.200 35.200 37.824 -2.624 RESID 95 (I): H 7.468 7.468 7.509 -0.041 RESID 96 (E): N 118.928 118.928 119.885 -0.957 RESID 96 (E): HA 3.800 3.800 3.896 -0.096 RESID 96 (E): C 177.800 177.800 178.740 -0.940 RESID 96 (E): CA 59.600 59.600 60.283 -0.683 RESID 96 (E): CB 30.200 30.200 29.379 0.821 RESID 96 (E): H 7.665 7.665 7.916 -0.251 RESID 97 (E): N 117.358 117.358 116.459 0.899 RESID 97 (E): HA 3.910 3.910 4.159 -0.249 RESID 97 (E): C 174.400 174.400 178.613 -4.213 RESID 97 (E): CA 59.700 59.700 58.327 1.373 RESID 97 (E): CB 29.900 29.900 29.322 0.578 RESID 97 (E): H 8.153 8.153 7.598 0.555 RESID 98 (E): N 117.859 117.859 119.881 -2.022 RESID 98 (E): HA 4.010 4.010 4.282 -0.272 RESID 98 (E): C 175.800 175.800 177.405 -1.605 RESID 98 (E): CA 58.500 58.500 57.599 0.901 RESID 98 (E): CB 29.200 29.200 29.824 -0.624 RESID 98 (E): H 8.635 8.635 8.162 0.473 RESID 99 (A): N 122.185 122.185 121.095 1.090 RESID 99 (A): HA 4.010 4.010 4.210 -0.200 RESID 99 (A): C 175.100 175.100 180.134 -5.034 RESID 99 (A): CA 55.900 55.900 54.479 1.421 RESID 99 (A): CB 18.500 18.500 18.801 -0.301 RESID 99 (A): H 8.863 8.863 8.220 0.643 RESID 100 (L): N 115.150 115.150 120.626 -5.476 RESID 100 (L): HA 4.030 4.030 3.961 0.069 RESID 100 (L): C 173.900 173.900 178.653 -4.753 RESID 100 (L): CA 57.700 57.700 58.423 -0.723 RESID 100 (L): CB 41.500 41.500 42.023 -0.523 RESID 100 (L): H 8.108 8.108 7.765 0.343 RESID 101 (K): N 119.647 119.647 116.223 3.424 RESID 101 (K): HA 4.130 4.130 4.083 0.047 RESID 101 (K): C 176.200 176.200 177.421 -1.221 RESID 101 (K): CA 59.200 59.200 58.108 1.092 RESID 101 (K): CB 32.800 32.800 31.929 0.871 RESID 101 (K): H 7.636 7.636 8.027 -0.391 RESID 102 (L): N 117.240 117.240 118.650 -1.410 RESID 102 (L): HA 4.470 4.470 4.510 -0.040 RESID 102 (L): C 176.500 176.500 177.369 -0.869 RESID 102 (L): CA 54.300 54.300 55.264 -0.965 RESID 102 (L): CB 43.500 43.500 42.391 1.109 RESID 102 (L): H 7.446 7.446 7.974 -0.528 RESID 103 (K): N 122.129 122.129 120.397 1.732 RESID 103 (K): HA 4.010 4.010 3.911 0.099 RESID 103 (K): C 177.100 177.100 178.279 -1.179 RESID 103 (K): CA 60.600 60.600 59.377 1.223 RESID 103 (K): CB 32.900 32.900 31.851 1.049 RESID 103 (K): H 7.610 7.610 7.984 -0.374 RESID 104 (E): N 115.818 115.818 117.440 -1.622 RESID 104 (E): HA 4.510 4.510 4.076 0.434 RESID 104 (E): C 177.000 177.000 178.534 -1.534 RESID 104 (E): CA 57.700 57.700 58.555 -0.855 RESID 104 (E): CB 30.200 30.200 29.437 0.763 RESID 104 (E): H 8.715 8.715 8.436 0.279 RESID 105 (T): N 108.241 108.241 109.803 -1.562 RESID 105 (T): HA 4.500 4.500 4.149 0.351 RESID 105 (T): C 178.700 178.700 176.529 2.171 RESID 105 (T): CA 62.100 62.100 63.373 -1.273 RESID 105 (T): CB 70.500 70.500 69.567 0.933 RESID 105 (T): H 7.742 7.742 7.785 -0.043 RESID 106 (G): N 111.035 111.035 111.470 -0.435 RESID 106 (G): C 181.400 181.400 174.294 7.106 RESID 106 (G): CA 45.700 45.700 45.807 -0.107 RESID 106 (G): H 8.763 8.763 7.885 0.878 RESID 107 (N): N 119.034 119.034 120.075 -1.041 RESID 107 (N): HA 5.140 5.140 4.618 0.522 RESID 107 (N): C 179.200 179.200 176.617 2.583 RESID 107 (N): CA 51.500 51.500 53.369 -1.869 RESID 107 (N): CB 40.500 40.500 39.617 0.883 RESID 107 (N): H 8.335 8.335 7.574 0.761 RESID 108 (S): N 116.036 116.036 123.491 -7.455 RESID 108 (S): HA 4.470 4.470 4.418 0.052 RESID 108 (S): C 178.600 178.600 176.744 1.856 RESID 108 (S): CA 61.600 61.600 61.194 0.406 RESID 108 (S): CB 63.200 63.200 62.870 0.330 RESID 108 (S): H 8.764 8.764 8.784 -0.020 RESID 109 (G): N 107.511 107.511 109.255 -1.744 RESID 109 (G): C 177.800 177.800 175.918 1.882 RESID 109 (G): CA 47.200 47.200 46.459 0.741 RESID 109 (G): H 8.506 8.506 8.365 0.141 RESID 110 (Q): N 121.225 121.225 122.151 -0.926 RESID 110 (Q): HA 4.080 4.080 4.089 -0.009 RESID 110 (Q): C 176.100 176.100 178.406 -2.306 RESID 110 (Q): CA 58.500 58.500 58.381 0.119 RESID 110 (Q): CB 28.300 28.300 28.773 -0.473 RESID 110 (Q): H 7.829 7.829 8.551 -0.722 RESID 111 (F): N 118.777 118.777 120.331 -1.554 RESID 111 (F): HA 4.350 4.350 4.231 0.119 RESID 111 (F): CA 61.800 61.800 60.145 1.655 RESID 111 (F): CB 38.000 38.000 38.924 -0.924 RESID 111 (F): H 7.113 7.113 8.292 -1.179 RESID 112 (L): N 121.001 121.001 121.161 -0.160 RESID 112 (L): HA 4.290 4.290 3.497 0.793 RESID 112 (L): C 175.200 175.200 178.183 -2.983 RESID 112 (L): CA 58.200 58.200 57.243 0.957 RESID 112 (L): CB 41.900 41.900 40.627 1.273 RESID 112 (L): H 8.348 8.348 7.669 0.679 RESID 113 (A): N 120.650 120.650 120.252 0.398 RESID 113 (A): HA 4.280 4.280 3.942 0.338 RESID 113 (A): C 173.200 173.200 179.493 -6.293 RESID 113 (A): CA 55.000 55.000 54.872 0.128 RESID 113 (A): CB 18.300 18.300 18.189 0.111 RESID 113 (A): H 7.832 7.832 7.626 0.206 RESID 114 (M): N 118.322 118.322 117.740 0.582 RESID 114 (M): HA 4.300 4.300 4.143 0.157 RESID 114 (M): C 177.200 177.200 177.662 -0.462 RESID 114 (M): CA 60.300 60.300 56.932 3.368 RESID 114 (M): CB 34.400 34.400 31.218 3.182 RESID 114 (M): H 7.857 7.857 7.814 0.043 RESID 115 (F): N 121.178 121.178 119.954 1.224 RESID 115 (F): HA 4.160 4.160 4.053 0.107 RESID 115 (F): C 178.100 178.100 177.325 0.775 RESID 115 (F): CA 61.600 61.600 61.753 -0.153 RESID 115 (F): CB 38.600 38.600 38.862 -0.262 RESID 115 (F): H 8.490 8.490 7.400 1.090 RESID 116 (D): N 119.505 119.505 118.887 0.618 RESID 116 (D): HA 4.210 4.210 4.542 -0.332 RESID 116 (D): C 175.200 175.200 178.262 -3.062 RESID 116 (D): CA 57.700 57.700 56.528 1.172 RESID 116 (D): CB 40.100 40.100 40.704 -0.604 RESID 116 (D): H 8.412 8.412 7.709 0.703 RESID 117 (L): N 120.546 120.546 121.650 -1.104 RESID 117 (L): HA 4.200 4.200 4.219 -0.019 RESID 117 (L): C 175.800 175.800 177.826 -2.026 RESID 117 (L): CA 57.800 57.800 57.161 0.639 RESID 117 (L): CB 42.200 42.200 42.226 -0.026 RESID 117 (L): H 7.696 7.696 7.938 -0.242 RESID 118 (M): N 118.941 118.941 117.153 1.788 RESID 118 (M): HA 4.000 4.000 4.333 -0.333 RESID 118 (M): C 177.000 177.000 177.457 -0.457 RESID 118 (M): CA 60.400 60.400 56.476 3.924 RESID 118 (M): CB 33.400 33.400 32.846 0.554 RESID 118 (M): H 8.158 8.158 8.104 0.054 RESID 119 (L): N 118.854 118.854 117.559 1.295 RESID 119 (L): HA 3.770 3.770 4.063 -0.293 RESID 119 (L): C 176.000 176.000 177.993 -1.993 RESID 119 (L): CA 57.600 57.600 57.027 0.573 RESID 119 (L): CB 40.900 40.900 41.285 -0.385 RESID 119 (L): H 8.329 8.329 7.482 0.847 RESID 120 (E): N 119.980 119.980 117.017 2.963 RESID 120 (E): HA 4.060 4.060 4.099 -0.039 RESID 120 (E): C 174.400 174.400 178.651 -4.251 RESID 120 (E): CA 59.500 59.500 58.495 1.005 RESID 120 (E): CB 29.500 29.500 29.346 0.154 RESID 120 (E): H 7.829 7.829 7.545 0.284 RESID 121 (V): N 119.691 119.691 115.335 4.356 RESID 121 (V): HA 3.560 3.560 3.715 -0.155 RESID 121 (V): C 176.500 176.500 176.886 -0.386 RESID 121 (V): CA 66.700 66.700 65.424 1.276 RESID 121 (V): CB 30.900 30.900 31.804 -0.904 RESID 121 (V): H 7.839 7.839 7.490 0.348 RESID 122 (V): N 118.770 118.770 112.744 6.026 RESID 122 (V): HA 3.670 3.670 4.035 -0.365 RESID 122 (V): C 175.600 175.600 176.720 -1.120 RESID 122 (V): CA 66.700 66.700 63.060 3.640 RESID 122 (V): CB 31.300 31.300 30.810 0.490 RESID 122 (V): H 8.232 8.232 7.540 0.692 RESID 123 (E): N 122.341 122.341 120.629 1.712 RESID 123 (E): HA 4.270 4.270 4.180 0.090 RESID 123 (E): C 175.000 175.000 178.618 -3.618 RESID 123 (E): CA 59.700 59.700 58.549 1.151 RESID 123 (E): CB 29.600 29.600 29.680 -0.080 RESID 123 (E): H 8.528 8.528 7.587 0.941 RESID 124 (S): N 117.898 117.898 115.477 2.421 RESID 124 (S): C 178.600 178.600 176.338 2.262 RESID 124 (S): CA 62.500 62.500 60.228 2.272 RESID 124 (S): H 7.972 7.972 7.631 0.341 RESID 125 (L): N 118.743 118.743 121.445 -2.702 RESID 125 (L): HA 4.040 4.040 4.069 -0.029 RESID 125 (L): C 175.700 175.700 177.966 -2.266 RESID 125 (L): CA 56.300 56.300 57.045 -0.746 RESID 125 (L): CB 40.900 40.900 41.443 -0.542 RESID 125 (L): H 7.502 7.502 7.948 -0.446 RESID 126 (E): N 120.422 120.422 119.523 0.899 RESID 126 (E): HA 3.910 3.910 4.184 -0.274 RESID 126 (E): C 174.900 174.900 178.088 -3.188 RESID 126 (E): CA 59.500 59.500 58.892 0.609 RESID 126 (E): CB 27.800 27.800 28.950 -1.150 RESID 126 (E): H 8.044 8.044 7.873 0.171 RESID 127 (D): N 119.062 119.062 117.894 1.168 RESID 127 (D): HA 4.420 4.420 4.577 -0.157 RESID 127 (D): C 177.500 177.500 177.136 0.364 RESID 127 (D): CA 56.400 56.400 55.877 0.523 RESID 127 (D): CB 40.900 40.900 40.824 0.076 RESID 127 (D): H 7.633 7.633 7.568 0.065 RESID 128 (V): N 107.545 107.545 111.923 -4.378 RESID 128 (V): HA 4.080 4.080 4.525 -0.445 RESID 128 (V): C 180.900 180.900 175.754 5.146 RESID 128 (V): CA 59.200 59.200 60.773 -1.573 RESID 128 (V): CB 30.500 30.500 31.004 -0.504 RESID 128 (V): H 7.100 7.100 8.014 -0.914 RESID 129 (G): N 102.870 102.870 109.632 -6.762 RESID 129 (G): C 180.100 180.100 173.532 6.568 RESID 129 (G): CA 46.100 46.100 45.829 0.271 RESID 129 (G): H 7.375 7.375 7.792 -0.417 RESID 130 (I): N 122.396 122.396 121.737 0.659 RESID 130 (I): HA 4.250 4.250 4.404 -0.154 RESID 130 (I): C 180.500 180.500 176.124 4.376 RESID 130 (I): CA 61.000 61.000 59.833 1.167 RESID 130 (I): CB 36.300 36.300 37.331 -1.031 RESID 130 (I): H 7.527 7.527 7.427 0.100 RESID 131 (I): N 122.963 122.963 127.777 -4.814 RESID 131 (I): HA 4.520 4.520 4.196 0.324 RESID 131 (I): C 177.300 177.300 175.283 2.017 RESID 131 (I): CA 60.000 60.000 60.621 -0.621 RESID 131 (I): CB 40.600 40.600 37.303 3.297 RESID 131 (I): H 7.991 7.991 8.380 -0.390 RESID 132 (G): N 110.999 110.999 108.367 2.632 RESID 132 (G): C 179.600 179.600 174.191 5.409 RESID 132 (G): CA 46.000 46.000 45.044 0.956 RESID 132 (G): H 8.993 8.993 8.457 0.536 RESID 133 (L): N 121.262 121.262 118.079 3.183 RESID 133 (L): HA 4.190 4.190 4.162 0.028 RESID 133 (L): C 176.500 176.500 177.902 -1.402 RESID 133 (L): CA 57.500 57.500 55.845 1.655 RESID 133 (L): CB 42.500 42.500 40.657 1.843 RESID 133 (L): H 7.762 7.762 8.074 -0.312 RESID 134 (K): N 119.996 119.996 122.094 -2.098 RESID 134 (K): HA 3.650 3.650 4.092 -0.442 RESID 134 (K): C 177.500 177.500 177.705 -0.205 RESID 134 (K): CA 60.200 60.200 58.920 1.280 RESID 134 (K): CB 32.200 32.200 32.212 -0.012 RESID 134 (K): H 9.080 9.080 8.253 0.827 RESID 135 (A): N 118.901 118.901 120.778 -1.877 RESID 135 (A): HA 3.980 3.980 4.093 -0.113 RESID 135 (A): C 174.200 174.200 179.416 -5.216 RESID 135 (A): CA 55.400 55.400 54.583 0.817 RESID 135 (A): CB 18.300 18.300 17.918 0.382 RESID 135 (A): H 8.130 8.130 8.482 -0.352 RESID 136 (R): N 116.841 116.841 118.671 -1.830 RESID 136 (R): HA 4.170 4.170 4.159 0.011 RESID 136 (R): C 175.700 175.700 178.538 -2.838 RESID 136 (R): CA 58.900 58.900 58.924 -0.024 RESID 136 (R): CB 29.900 29.900 30.408 -0.508 RESID 136 (R): H 7.555 7.555 7.378 0.177 RESID 137 (V): N 119.018 119.018 120.327 -1.309 RESID 137 (V): HA 3.970 3.970 3.873 0.097 RESID 137 (V): C 175.600 175.600 177.213 -1.613 RESID 137 (V): CA 65.500 65.500 64.484 1.016 RESID 137 (V): CB 31.700 31.700 31.608 0.092 RESID 137 (V): H 8.083 8.083 8.319 -0.236 RESID 138 (L): N 121.618 121.618 118.596 3.022 RESID 138 (L): HA 4.280 4.280 4.225 0.055 RESID 138 (L): C 174.600 174.600 179.268 -4.668 RESID 138 (L): CA 57.800 57.800 57.984 -0.184 RESID 138 (L): CB 41.800 41.800 41.423 0.377 RESID 138 (L): H 8.420 8.420 7.354 1.066 RESID 139 (E): N 120.510 120.510 116.822 3.688 RESID 139 (E): HA 4.020 4.020 3.969 0.051 RESID 139 (E): C 175.500 175.500 178.577 -3.077 RESID 139 (E): CA 59.500 59.500 58.873 0.627 RESID 139 (E): CB 29.200 29.200 29.047 0.153 RESID 139 (E): H 8.061 8.061 7.985 0.076 RESID 140 (E): N 117.765 117.765 119.830 -2.065 RESID 140 (E): HA 4.170 4.170 4.037 0.133 RESID 140 (E): C 176.400 176.400 178.640 -2.240 RESID 140 (E): CA 58.600 58.600 59.709 -1.109 RESID 140 (E): CB 29.400 29.400 29.419 -0.019 RESID 140 (E): H 7.844 7.844 7.855 -0.011 RESID 141 (S): N 113.130 113.130 114.118 -0.988 RESID 141 (S): HA 4.320 4.320 4.297 0.023 RESID 141 (S): C 179.400 179.400 176.282 3.118 RESID 141 (S): CA 59.300 59.300 61.414 -2.114 RESID 141 (S): CB 63.900 63.900 62.908 0.992 RESID 141 (S): H 7.805 7.805 7.840 -0.035 RESID 142 (K): N 121.915 121.915 121.813 0.102 RESID 142 (K): HA 4.030 4.030 4.049 -0.019 RESID 142 (K): C 177.400 177.400 178.581 -1.181 RESID 142 (K): CA 58.600 58.600 58.562 0.037 RESID 142 (K): CB 32.000 32.000 32.477 -0.477 RESID 142 (K): H 7.420 7.420 7.423 -0.003 RESID 143 (N): N 115.338 115.338 116.161 -0.823 RESID 143 (N): HA 4.610 4.610 4.569 0.041 RESID 143 (N): C 180.000 180.000 176.150 3.850 RESID 143 (N): CA 54.100 54.100 55.029 -0.929 RESID 143 (N): CB 39.000 39.000 39.116 -0.116 RESID 143 (N): H 7.982 7.982 8.184 -0.202 RESID 144 (N): N 117.300 117.300 117.191 0.109 RESID 144 (N): HA 5.010 5.010 5.199 -0.189 RESID 144 (N): CA 51.000 51.000 50.887 0.113 RESID 144 (N): CB 39.700 39.700 40.319 -0.619 RESID 144 (N): H 7.604 7.604 7.764 -0.160 RESID 145 (P): HA 4.330 4.330 4.406 -0.076 RESID 145 (P): CA 62.500 62.500 62.977 -0.477 RESID 145 (P): CB 32.600 32.600 32.094 0.506 RESID 146 (I): N 122.353 122.353 125.713 -3.360 RESID 146 (I): HA 3.670 3.670 4.128 -0.458 RESID 146 (I): C 181.500 181.500 174.759 6.741 RESID 146 (I): CA 58.100 58.100 60.510 -2.410 RESID 146 (I): CB 32.400 32.400 36.361 -3.961 RESID 146 (I): H 8.325 8.325 8.225 0.100 RESID 147 (N): N 117.423 117.423 123.029 -5.606 RESID 147 (N): HA 4.900 4.900 4.933 -0.033 RESID 147 (N): C 180.100 180.100 173.475 6.625 RESID 147 (N): CA 51.600 51.600 52.554 -0.955 RESID 147 (N): CB 38.600 38.600 40.510 -1.910 RESID 147 (N): H 7.642 7.642 8.253 -0.611 RESID 148 (T): N 106.259 106.259 113.392 -7.133 RESID 148 (T): HA 4.060 4.060 4.420 -0.360 RESID 148 (T): C 181.300 181.300 173.770 7.530 RESID 148 (T): CA 58.600 58.600 61.252 -2.652 RESID 148 (T): CB 73.600 73.600 71.401 2.199 RESID 148 (T): H 7.198 7.198 7.391 -0.193 RESID 149 (A): N 122.734 122.734 129.042 -6.308 RESID 149 (A): HA 3.200 3.200 3.808 -0.608 RESID 149 (A): C 176.000 176.000 178.230 -2.230 RESID 149 (A): CA 55.300 55.300 54.527 0.773 RESID 149 (A): CB 17.700 17.700 18.804 -1.104 RESID 149 (A): H 7.921 7.921 8.442 -0.521 RESID 150 (E): N 116.169 116.169 118.693 -2.524 RESID 150 (E): HA 3.790 3.790 4.018 -0.228 RESID 150 (E): C 174.600 174.600 178.386 -3.786 RESID 150 (E): CA 60.400 60.400 58.766 1.634 RESID 150 (E): CB 29.000 29.000 29.314 -0.314 RESID 150 (E): H 8.642 8.642 8.298 0.344 RESID 151 (R): N 118.824 118.824 119.006 -0.182 RESID 151 (R): HA 4.170 4.170 4.073 0.097 RESID 151 (R): CA 58.600 58.600 58.461 0.140 RESID 151 (R): CB 30.200 30.200 29.186 1.014 RESID 151 (R): H 7.807 7.807 8.403 -0.596 RESID 152 (L): HA 3.980 3.980 4.031 -0.051 RESID 152 (L): C 176.200 176.200 178.305 -2.105 RESID 152 (L): CA 57.900 57.900 57.771 0.129 RESID 152 (L): CB 41.500 41.500 41.665 -0.165 RESID 152 (L): H 7.880 7.880 7.618 0.262 RESID 153 (L): N 119.653 119.653 118.947 0.706 RESID 153 (L): HA 3.910 3.910 3.898 0.012 RESID 153 (L): C 174.800 174.800 178.460 -3.660 RESID 153 (L): CA 57.900 57.900 57.964 -0.064 RESID 153 (L): CB 40.400 40.400 40.859 -0.459 RESID 153 (L): H 8.835 8.835 7.802 1.033 RESID 154 (A): N 123.899 123.899 121.379 2.520 RESID 154 (A): HA 4.240 4.240 4.071 0.169 RESID 154 (A): C 174.300 174.300 179.323 -5.023 RESID 154 (A): CA 55.000 55.000 54.849 0.151 RESID 154 (A): CB 17.800 17.800 18.031 -0.231 RESID 154 (A): H 7.883 7.883 7.973 -0.090 RESID 155 (A): N 122.881 122.881 121.718 1.163 RESID 155 (A): HA 4.320 4.320 4.037 0.283 RESID 155 (A): C 175.200 175.200 179.623 -4.423 RESID 155 (A): CA 55.100 55.100 55.291 -0.191 RESID 155 (A): CB 17.800 17.800 18.297 -0.497 RESID 155 (A): H 7.821 7.821 8.647 -0.826 RESID 156 (K): N 119.302 119.302 119.285 0.017 RESID 156 (K): HA 3.800 3.800 3.929 -0.129 RESID 156 (K): C 176.900 176.900 178.767 -1.867 RESID 156 (K): CA 60.300 60.300 59.616 0.684 RESID 156 (K): CB 31.600 31.600 32.288 -0.688 RESID 156 (K): H 8.587 8.587 7.630 0.957 RESID 157 (A): N 121.797 121.797 121.720 0.077 RESID 157 (A): HA 4.310 4.310 4.044 0.266 RESID 157 (A): C 174.700 174.700 180.130 -5.430 RESID 157 (A): CA 55.000 55.000 55.044 -0.044 RESID 157 (A): CB 17.800 17.800 18.253 -0.453 RESID 157 (A): H 8.219 8.219 7.723 0.496 RESID 158 (Q): N 118.698 118.698 118.274 0.424 RESID 158 (Q): HA 4.140 4.140 4.049 0.091 RESID 158 (Q): C 175.200 175.200 178.646 -3.446 RESID 158 (Q): CA 59.000 59.000 58.978 0.022 RESID 158 (Q): CB 28.100 28.100 29.046 -0.946 RESID 158 (Q): H 7.887 7.887 7.576 0.311 RESID 159 (I): N 120.466 120.466 121.131 -0.665 RESID 159 (I): HA 3.650 3.650 3.604 0.046 RESID 159 (I): C 176.900 176.900 178.029 -1.129 RESID 159 (I): CA 65.400 65.400 65.432 -0.032 RESID 159 (I): CB 37.600 37.600 37.872 -0.272 RESID 159 (I): H 8.033 8.033 8.524 -0.491 RESID 160 (E): N 119.910 119.910 119.653 0.257 RESID 160 (E): HA 3.770 3.770 3.797 -0.027 RESID 160 (E): C 175.300 175.300 178.836 -3.536 RESID 160 (E): CA 60.300 60.300 60.060 0.240 RESID 160 (E): CB 30.100 30.100 29.436 0.664 RESID 160 (E): H 8.900 8.900 8.854 0.046 RESID 161 (N): N 118.514 118.514 118.328 0.186 RESID 161 (N): HA 4.470 4.470 4.382 0.088 RESID 161 (N): C 176.800 176.800 177.887 -1.087 RESID 161 (N): CA 56.500 56.500 56.028 0.472 RESID 161 (N): CB 38.100 38.100 37.791 0.309 RESID 161 (N): H 8.514 8.514 7.735 0.779 RESID 162 (Q): N 119.095 119.095 119.002 0.093 RESID 162 (Q): HA 4.120 4.120 3.986 0.134 RESID 162 (Q): C 175.200 175.200 178.550 -3.350 RESID 162 (Q): CA 58.900 58.900 58.696 0.204 RESID 162 (Q): CB 28.900 28.900 28.198 0.702 RESID 162 (Q): H 7.955 7.955 7.614 0.341 RESID 163 (L): N 118.907 118.907 119.963 -1.056 RESID 163 (L): HA 4.010 4.010 3.976 0.034 RESID 163 (L): C 176.400 176.400 179.106 -2.706 RESID 163 (L): CA 57.800 57.800 57.711 0.089 RESID 163 (L): CB 40.700 40.700 41.603 -0.903 RESID 163 (L): H 8.687 8.687 7.747 0.940 RESID 164 (K): N 120.683 120.683 118.520 2.163 RESID 164 (K): HA 4.000 4.000 4.050 -0.050 RESID 164 (K): C 176.100 176.100 179.125 -3.025 RESID 164 (K): CA 60.000 60.000 59.186 0.814 RESID 164 (K): CB 32.300 32.300 32.302 -0.002 RESID 164 (K): H 8.034 8.034 8.159 -0.125 RESID 165 (V): N 119.207 119.207 119.257 -0.050 RESID 165 (V): HA 3.750 3.750 3.841 -0.091 RESID 165 (V): C 175.900 175.900 178.020 -2.120 RESID 165 (V): CA 66.100 66.100 66.101 -0.001 RESID 165 (V): CB 31.700 31.700 32.368 -0.668 RESID 165 (V): H 7.336 7.336 7.997 -0.661 RESID 166 (V): N 119.062 119.062 117.657 1.405 RESID 166 (V): HA 3.590 3.590 3.590 -0.000 RESID 166 (V): C 176.000 176.000 177.065 -1.065 RESID 166 (V): CA 66.600 66.600 65.719 0.881 RESID 166 (V): CB 31.500 31.500 30.971 0.529 RESID 166 (V): H 7.640 7.640 8.152 -0.512 RESID 167 (K): N 121.073 121.073 119.449 1.624 RESID 167 (K): HA 3.650 3.650 3.948 -0.298 RESID 167 (K): C 175.100 175.100 178.659 -3.559 RESID 167 (K): CA 60.600 60.600 59.447 1.153 RESID 167 (K): CB 33.000 33.000 32.178 0.822 RESID 167 (K): H 8.717 8.717 7.495 1.222 RESID 168 (E): N 119.578 119.578 119.978 -0.400 RESID 168 (E): HA 4.070 4.070 4.139 -0.069 RESID 168 (E): C 175.400 175.400 178.994 -3.594 RESID 168 (E): CA 59.100 59.100 59.066 0.034 RESID 168 (E): CB 29.200 29.200 29.474 -0.274 RESID 168 (E): H 8.366 8.366 8.054 0.312 RESID 169 (K): N 118.505 118.505 118.445 0.060 RESID 169 (K): HA 4.170 4.170 4.114 0.056 RESID 169 (K): C 177.100 177.100 178.335 -1.235 RESID 169 (K): CA 57.900 57.900 58.031 -0.131 RESID 169 (K): CB 32.100 32.100 31.799 0.301 RESID 169 (K): H 7.873 7.873 7.544 0.329 RESID 170 (Q): N 114.942 114.942 116.053 -1.111 RESID 170 (Q): HA 4.180 4.180 4.350 -0.170 RESID 170 (Q): C 178.500 178.500 176.720 1.780 RESID 170 (Q): CA 55.300 55.300 56.326 -1.026 RESID 170 (Q): CB 27.600 27.600 28.892 -1.292 RESID 170 (Q): H 7.674 7.674 7.406 0.268 RESID 171 (N): N 116.214 116.214 116.791 -0.577 RESID 171 (N): HA 4.540 4.540 4.892 -0.352 RESID 171 (N): C 180.300 180.300 174.548 5.752 RESID 171 (N): CA 53.900 53.900 53.430 0.470 RESID 171 (N): CB 38.100 38.100 39.164 -1.064 RESID 171 (N): H 7.720 7.720 8.238 -0.518 RESID 172 (I): N 119.025 119.025 118.859 0.166 RESID 172 (I): HA 4.240 4.240 4.182 0.058 RESID 172 (I): C 178.400 178.400 174.411 3.989 RESID 172 (I): CA 60.300 60.300 60.773 -0.473 RESID 172 (I): CB 38.400 38.400 40.424 -2.024 RESID 172 (I): H 8.267 8.267 7.301 0.966 RESID 173 (E): N 124.603 124.603 120.839 3.764 RESID 173 (E): HA 4.260 4.260 3.916 0.344 RESID 173 (E): C 178.300 178.300 175.249 3.051 RESID 173 (E): CA 56.600 56.600 57.130 -0.530 RESID 173 (E): CB 30.200 30.200 26.882 3.318 RESID 173 (E): H 8.502 8.502 7.975 0.527 RESID 174 (N): N 120.404 120.404 120.452 -0.048 RESID 174 (N): HA 4.700 4.700 4.428 0.272 RESID 174 (N): C 178.800 178.800 176.310 2.490 RESID 174 (N): CA 53.400 53.400 54.229 -0.829 RESID 174 (N): CB 38.800 38.800 37.961 0.839 RESID 174 (N): H 8.546 8.546 8.355 0.191 RESID 175 (G): N 109.651 109.651 110.171 -0.520 RESID 175 (G): C 179.500 179.500 174.935 4.565 RESID 175 (G): CA 45.700 45.700 45.335 0.365 RESID 175 (G): H 8.513 8.513 8.383 0.130 RESID 176 (G): N 108.998 108.998 108.130 0.868 RESID 176 (G): C 180.500 180.500 174.878 5.622 RESID 176 (G): CA 45.400 45.400 44.802 0.598 RESID 176 (G): H 8.445 8.445 7.741 0.704 RESID 177 (E): N 120.799 120.799 122.347 -1.548 RESID 177 (E): HA 4.270 4.270 4.158 0.112 RESID 177 (E): C 177.900 177.900 176.584 1.316 RESID 177 (E): CA 56.700 56.700 56.325 0.375 RESID 177 (E): CB 30.200 30.200 27.944 2.256 RESID 177 (E): H 8.353 8.353 8.462 -0.109 RESID 178 (K): N 122.519 122.519 120.255 2.264 RESID 178 (K): HA 4.290 4.290 4.014 0.276 RESID 178 (K): C 177.900 177.900 177.535 0.365 RESID 178 (K): CA 56.500 56.500 58.184 -1.684 RESID 178 (K): CB 32.700 32.700 32.732 -0.032 RESID 178 (K): H 8.390 8.390 8.318 0.072 RESID 179 (K): N 122.058 122.058 116.806 5.252 RESID 179 (K): HA 4.260 4.260 3.956 0.304 RESID 179 (K): C 178.300 178.300 174.972 3.328 RESID 179 (K): CA 56.500 56.500 57.714 -1.214 RESID 179 (K): CB 32.700 32.700 32.147 0.554 RESID 179 (K): H 8.295 8.295 8.211 0.084 RESID 180 (N): N 119.356 119.356 114.648 4.708 RESID 180 (N): HA 4.700 4.700 4.500 0.200 RESID 180 (N): C 179.700 179.700 174.406 5.294 RESID 180 (N): CA 53.200 53.200 54.185 -0.985 RESID 180 (N): CB 38.700 38.700 37.535 1.165 RESID 180 (N): H 8.424 8.424 8.566 -0.142 RESID 181 (N): N 119.561 119.561 115.185 4.376 RESID 181 (N): HA 4.690 4.690 4.703 -0.013 RESID 181 (N): C 179.200 179.200 175.042 4.158 RESID 181 (N): CA 53.300 53.300 53.424 -0.124 RESID 181 (N): CB 38.700 38.700 39.120 -0.420 RESID 181 (N): H 8.394 8.394 8.307 0.087 RESID 182 (K): N 121.540 121.540 118.812 2.728 RESID 182 (K): HA 4.320 4.320 4.406 -0.086 RESID 182 (K): C 177.900 177.900 176.813 1.087 RESID 182 (K): CA 56.500 56.500 55.691 0.809 RESID 182 (K): CB 32.800 32.800 31.442 1.358 RESID 182 (K): H 8.304 8.304 7.997 0.307 RESID 183 (S): N 116.603 116.603 114.800 1.803 RESID 183 (S): HA 4.460 4.460 4.248 0.212 RESID 183 (S): C 180.300 180.300 174.687 5.613 RESID 183 (S): CA 58.700 58.700 59.952 -1.252 RESID 183 (S): CB 63.800 63.800 63.452 0.348 RESID 183 (S): H 8.257 8.257 8.208 0.049 RESID 184 (K): N 123.544 123.544 121.172 2.372 RESID 184 (K): HA 4.330 4.330 4.218 0.112 RESID 184 (K): C 178.300 178.300 176.073 2.227 RESID 184 (K): CA 56.400 56.400 56.931 -0.531 RESID 184 (K): CB 33.000 33.000 32.756 0.244 RESID 184 (K): H 8.309 8.309 7.800 0.509 RESID 185 (K): N 122.892 122.892 122.294 0.598 RESID 185 (K): HA 4.280 4.280 3.937 0.343 RESID 185 (K): C 178.300 178.300 174.997 3.303 RESID 185 (K): CA 56.300 56.300 57.234 -0.934 RESID 185 (K): CB 33.200 33.200 31.785 1.415 RESID 185 (K): H 8.265 8.265 8.716 -0.451 RESID 186 (K): N 123.989 123.989 122.591 1.398 RESID 186 (K): HA 4.290 4.290 4.276 0.014 RESID 186 (K): C 179.100 179.100 174.713 4.387 RESID 186 (K): CA 56.400 56.400 55.980 0.421 RESID 186 (K): CB 33.100 33.100 33.255 -0.155 RESID 186 (K): H 8.357 8.357 8.430 -0.073 N HA C CA CB H RESID 23 (I): 4.068 0.568 2.293 -1.787 1.498 0.471 RESID 24 (G): 4.912 ----- 5.485 0.244 ----- 0.018 RESID 25 (L): 4.272 0.506 -0.554 -1.014 1.603 0.034 RESID 26 (V): 4.634 0.314 2.607 -0.314 1.447 0.310 RESID 27 (E): 2.174 -0.045 1.212 1.091 0.243 0.020 RESID 28 (R): -3.572 0.142 0.958 0.002 -0.020 -0.097 RESID 29 (T): -2.453 0.161 5.983 -0.384 1.699 -0.452 RESID 30 (N): -0.861 -0.067 2.785 0.366 -0.458 -0.074 RESID 31 (A): 2.940 -0.052 -3.276 0.990 -0.360 0.721 RESID 32 (A): 1.548 0.021 -3.481 3.043 -1.198 0.075 RESID 33 (L): 3.031 0.196 -1.614 2.232 2.150 0.505 RESID 34 (E): 1.437 -0.038 -2.704 0.732 0.203 0.035 RESID 35 (S): 0.871 -0.010 ----- 1.099 0.078 -0.143 RESID 36 (S): 0.704 0.036 -0.289 1.125 ----- -0.108 RESID 37 (S): 1.516 0.695 2.397 0.929 -0.439 0.291 RESID 38 (K): 2.045 -0.037 -1.902 1.500 0.130 0.245 RESID 39 (D): 0.608 -0.085 -1.490 1.378 0.011 0.654 RESID 40 (L): -0.618 0.210 -1.353 0.468 -1.124 -0.003 RESID 41 (K): 3.811 -0.092 -2.959 1.743 0.667 0.272 RESID 42 (N): 1.932 -0.086 -0.120 1.826 -0.194 0.182 RESID 43 (K): 0.520 0.096 -3.494 0.895 0.949 0.426 RESID 44 (I): 0.397 -0.078 0.136 0.681 -1.195 1.277 RESID 45 (L): 0.541 0.246 -3.245 0.362 0.146 -0.712 RESID 46 (K): 2.084 -0.126 -2.977 1.611 -0.213 0.253 RESID 47 (I): 3.070 -0.064 -2.673 2.143 1.722 0.382 RESID 48 (K): 1.224 0.066 -3.162 0.779 0.468 0.609 RESID 49 (K): 2.435 0.141 -3.937 0.737 0.258 0.932 RESID 50 (E): 1.618 0.106 -3.588 -0.596 -0.213 0.792 RESID 51 (A): 2.384 0.085 -5.033 0.614 -0.168 0.149 RESID 52 (T): 1.237 0.303 -1.481 -0.095 0.507 1.384 RESID 53 (G): 2.586 ----- 5.003 1.493 ----- 0.343 RESID 54 (K): -0.708 0.092 1.281 1.086 1.300 0.135 RESID 55 (G): 0.056 ----- 6.071 0.254 ----- 0.240 RESID 56 (V): -1.005 -0.380 3.357 0.568 -0.452 0.178 RESID 57 (L): -0.676 0.068 2.008 -0.354 2.949 -0.515 RESID 58 (F): 0.435 -0.074 0.906 -0.144 -1.063 0.679 RESID 59 (E): -0.652 -0.018 1.643 -1.103 0.899 0.064 RESID 60 (A): 0.738 0.121 0.920 1.626 2.026 0.185 RESID 61 (F): -0.943 0.455 3.064 1.363 0.616 0.838 RESID 62 (T): -0.954 0.296 6.009 -1.647 2.063 -0.862 RESID 63 (G): 2.478 ----- 7.277 0.750 ----- 0.192 RESID 64 (L): ----- -0.606 1.671 1.634 -0.740 ----- RESID 65 (K): -0.344 0.076 2.052 0.511 2.308 -0.321 RESID 66 (T): 4.003 0.355 3.691 -0.353 1.688 0.268 RESID 67 (G): 3.777 ----- 4.858 -0.969 ----- -0.787 RESID 68 (S): 0.983 0.160 4.538 -0.995 1.143 0.574 RESID 69 (K): 1.170 0.244 0.923 -2.604 0.224 0.679 RESID 70 (V): 6.283 -0.070 1.293 -0.130 -0.810 0.598 RESID 71 (T): 3.689 0.612 5.033 -4.607 3.055 0.079 RESID 72 (S): 0.609 0.296 3.492 -2.463 1.290 -0.103 RESID 73 (G): 2.205 ----- 3.864 -0.572 ----- -0.324 RESID 74 (G): -1.357 ----- 4.530 -1.682 ----- -0.065 RESID 75 (L): ----- 0.252 -2.282 0.307 0.201 ----- RESID 76 (A): -1.107 0.056 -5.437 0.499 -0.006 0.946 RESID 77 (L): -1.922 -0.005 -1.246 -0.183 -0.297 -0.804 RESID 78 (R): 1.641 0.327 -2.474 1.162 1.221 -0.534 RESID 79 (E): -2.521 -0.126 -2.378 0.605 0.625 0.890 RESID 80 (A): 1.252 -0.014 -3.957 0.658 -0.243 0.170 RESID 81 (K): -2.512 -0.188 -2.743 2.493 1.336 0.495 RESID 82 (V): -1.099 -0.340 -0.207 3.262 -0.299 0.722 RESID 83 (Q): 0.612 0.020 -1.730 1.109 0.511 0.577 RESID 84 (A): -1.979 -0.319 -5.749 0.710 0.435 1.051 RESID 85 (I): 3.784 -0.213 -2.030 2.146 1.004 0.322 RESID 86 (V): 6.546 0.024 -4.134 0.427 1.084 1.329 RESID 87 (E): -1.269 0.054 -4.398 -0.528 -0.892 -0.271 RESID 88 (T): 6.963 0.115 1.010 1.916 -0.831 0.535 RESID 89 (G): 0.647 ----- 2.644 0.691 ----- 0.379 RESID 90 (K): -1.059 -0.072 -3.694 1.672 0.023 -0.083 RESID 91 (F): -0.674 0.148 0.917 0.145 0.790 -0.297 RESID 92 (L): -1.771 -0.298 -1.885 0.444 -1.483 0.005 RESID 93 (K): 0.131 -0.004 -2.079 0.257 -0.450 0.047 RESID 94 (I): 1.931 0.099 -1.526 0.272 -1.244 -0.133 RESID 95 (I): -0.759 0.013 0.227 -2.210 -2.624 -0.041 RESID 96 (E): -0.957 -0.096 -0.940 -0.683 0.821 -0.251 RESID 97 (E): 0.899 -0.249 -4.213 1.373 0.578 0.555 RESID 98 (E): -2.022 -0.272 -1.605 0.901 -0.624 0.473 RESID 99 (A): 1.090 -0.200 -5.034 1.421 -0.301 0.643 RESID 100 (L): -5.476 0.069 -4.753 -0.723 -0.523 0.343 RESID 101 (K): 3.424 0.047 -1.221 1.092 0.871 -0.391 RESID 102 (L): -1.410 -0.040 -0.869 -0.965 1.109 -0.528 RESID 103 (K): 1.732 0.099 -1.179 1.223 1.049 -0.374 RESID 104 (E): -1.622 0.434 -1.534 -0.855 0.763 0.279 RESID 105 (T): -1.562 0.351 2.171 -1.273 0.933 -0.043 RESID 106 (G): -0.435 ----- 7.106 -0.107 ----- 0.878 RESID 107 (N): -1.041 0.522 2.583 -1.869 0.883 0.761 RESID 108 (S): -7.455 0.052 1.856 0.406 0.330 -0.020 RESID 109 (G): -1.744 ----- 1.882 0.741 ----- 0.141 RESID 110 (Q): -0.926 -0.009 -2.306 0.119 -0.473 -0.722 RESID 111 (F): -1.554 0.119 ----- 1.655 -0.924 -1.179 RESID 112 (L): -0.160 0.793 -2.983 0.957 1.273 0.679 RESID 113 (A): 0.398 0.338 -6.293 0.128 0.111 0.206 RESID 114 (M): 0.582 0.157 -0.462 3.368 3.182 0.043 RESID 115 (F): 1.224 0.107 0.775 -0.153 -0.262 1.090 RESID 116 (D): 0.618 -0.332 -3.062 1.172 -0.604 0.703 RESID 117 (L): -1.104 -0.019 -2.026 0.639 -0.026 -0.242 RESID 118 (M): 1.788 -0.333 -0.457 3.924 0.554 0.054 RESID 119 (L): 1.295 -0.293 -1.993 0.573 -0.385 0.847 RESID 120 (E): 2.963 -0.039 -4.251 1.005 0.154 0.284 RESID 121 (V): 4.356 -0.155 -0.386 1.276 -0.904 0.348 RESID 122 (V): 6.026 -0.365 -1.120 3.640 0.490 0.692 RESID 123 (E): 1.712 0.090 -3.618 1.151 -0.080 0.941 RESID 124 (S): 2.421 ----- 2.262 2.272 ----- 0.341 RESID 125 (L): -2.702 -0.029 -2.266 -0.746 -0.542 -0.446 RESID 126 (E): 0.899 -0.274 -3.188 0.609 -1.150 0.171 RESID 127 (D): 1.168 -0.157 0.364 0.523 0.076 0.065 RESID 128 (V): -4.378 -0.445 5.146 -1.573 -0.504 -0.914 RESID 129 (G): -6.762 ----- 6.568 0.271 ----- -0.417 RESID 130 (I): 0.659 -0.154 4.376 1.167 -1.031 0.100 RESID 131 (I): -4.814 0.324 2.017 -0.621 3.297 -0.390 RESID 132 (G): 2.632 ----- 5.409 0.956 ----- 0.536 RESID 133 (L): 3.183 0.028 -1.402 1.655 1.843 -0.312 RESID 134 (K): -2.098 -0.442 -0.205 1.280 -0.012 0.827 RESID 135 (A): -1.877 -0.113 -5.216 0.817 0.382 -0.352 RESID 136 (R): -1.830 0.011 -2.838 -0.024 -0.508 0.177 RESID 137 (V): -1.309 0.097 -1.613 1.016 0.092 -0.236 RESID 138 (L): 3.022 0.055 -4.668 -0.184 0.377 1.066 RESID 139 (E): 3.688 0.051 -3.077 0.627 0.153 0.076 RESID 140 (E): -2.065 0.133 -2.240 -1.109 -0.019 -0.011 RESID 141 (S): -0.988 0.023 3.118 -2.114 0.992 -0.035 RESID 142 (K): 0.102 -0.019 -1.181 0.037 -0.477 -0.003 RESID 143 (N): -0.823 0.041 3.850 -0.929 -0.116 -0.202 RESID 144 (N): 0.109 -0.189 ----- 0.113 -0.619 -0.160 RESID 145 (P): ----- -0.076 ----- -0.477 0.506 ----- RESID 146 (I): -3.360 -0.458 6.741 -2.410 -3.961 0.100 RESID 147 (N): -5.606 -0.033 6.625 -0.955 -1.910 -0.611 RESID 148 (T): -7.133 -0.360 7.530 -2.652 2.199 -0.193 RESID 149 (A): -6.308 -0.608 -2.230 0.773 -1.104 -0.521 RESID 150 (E): -2.524 -0.228 -3.786 1.634 -0.314 0.344 RESID 151 (R): -0.182 0.097 ----- 0.140 1.014 -0.596 RESID 152 (L): ----- -0.051 -2.105 0.129 -0.165 0.262 RESID 153 (L): 0.706 0.012 -3.660 -0.064 -0.459 1.033 RESID 154 (A): 2.520 0.169 -5.023 0.151 -0.231 -0.090 RESID 155 (A): 1.163 0.283 -4.423 -0.191 -0.497 -0.826 RESID 156 (K): 0.017 -0.129 -1.867 0.684 -0.688 0.957 RESID 157 (A): 0.077 0.266 -5.430 -0.044 -0.453 0.496 RESID 158 (Q): 0.424 0.091 -3.446 0.022 -0.946 0.311 RESID 159 (I): -0.665 0.046 -1.129 -0.032 -0.272 -0.491 RESID 160 (E): 0.257 -0.027 -3.536 0.240 0.664 0.046 RESID 161 (N): 0.186 0.088 -1.087 0.472 0.309 0.779 RESID 162 (Q): 0.093 0.134 -3.350 0.204 0.702 0.341 RESID 163 (L): -1.056 0.034 -2.706 0.089 -0.903 0.940 RESID 164 (K): 2.163 -0.050 -3.025 0.814 -0.002 -0.125 RESID 165 (V): -0.050 -0.091 -2.120 -0.001 -0.668 -0.661 RESID 166 (V): 1.405 -0.000 -1.065 0.881 0.529 -0.512 RESID 167 (K): 1.624 -0.298 -3.559 1.153 0.822 1.222 RESID 168 (E): -0.400 -0.069 -3.594 0.034 -0.274 0.312 RESID 169 (K): 0.060 0.056 -1.235 -0.131 0.301 0.329 RESID 170 (Q): -1.111 -0.170 1.780 -1.026 -1.292 0.268 RESID 171 (N): -0.577 -0.352 5.752 0.470 -1.064 -0.518 RESID 172 (I): 0.166 0.058 3.989 -0.473 -2.024 0.966 RESID 173 (E): 3.764 0.344 3.051 -0.530 3.318 0.527 RESID 174 (N): -0.048 0.272 2.490 -0.829 0.839 0.191 RESID 175 (G): -0.520 ----- 4.565 0.365 ----- 0.130 RESID 176 (G): 0.868 ----- 5.622 0.598 ----- 0.704 RESID 177 (E): -1.548 0.112 1.316 0.375 2.256 -0.109 RESID 178 (K): 2.264 0.276 0.365 -1.684 -0.032 0.072 RESID 179 (K): 5.252 0.304 3.328 -1.214 0.554 0.084 RESID 180 (N): 4.708 0.200 5.294 -0.985 1.165 -0.142 RESID 181 (N): 4.376 -0.013 4.158 -0.124 -0.420 0.087 RESID 182 (K): 2.728 -0.086 1.087 0.809 1.358 0.307 RESID 183 (S): 1.803 0.212 5.613 -1.252 0.348 0.049 RESID 184 (K): 2.372 0.112 2.227 -0.531 0.244 0.509 RESID 185 (K): 0.598 0.343 3.303 -0.934 1.415 -0.451 RESID 186 (K): 1.398 0.014 4.387 0.421 -0.155 -0.073 DATA CS_STAT_INFO N RMS: 2.588 ppm Count: 160 Average Difference: -0.478 +/- 2.551 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 169 Average Difference: -0.054 +/- 0.243 ppm DATA CS_STAT_INFO C RMS: 3.398 ppm Count: 160 Average Difference: 0.000 +/- 3.409 ppm DATA CS_STAT_INFO CA RMS: 1.263 ppm Count: 165 Average Difference: -0.288 +/- 1.233 ppm DATA CS_STAT_INFO CB RMS: 1.130 ppm Count: 149 Average Difference: -0.233 +/- 1.109 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 161 Average Difference: -0.170 +/- 0.503 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 22 (S): HA 4.320 4.320 4.794 -0.474 RESID 22 (S): C 178.300 178.300 174.629 3.671 RESID 22 (S): CA 58.200 58.200 57.780 0.420 RESID 22 (S): CB 63.600 63.600 65.125 -1.525 RESID 23 (I): N 122.504 122.504 124.272 -1.768 RESID 23 (I): HA 4.170 4.170 3.958 0.212 RESID 23 (I): C 178.300 178.300 175.699 2.601 RESID 23 (I): CA 61.600 61.600 61.129 0.471 RESID 23 (I): CB 38.600 38.600 38.170 0.430 RESID 23 (I): H 8.230 8.230 8.594 -0.364 RESID 24 (G): N 112.967 112.967 109.121 3.846 RESID 24 (G): C 180.700 180.700 173.643 7.057 RESID 24 (G): CA 45.300 45.300 44.597 0.703 RESID 24 (G): H 8.480 8.480 8.128 0.352 RESID 25 (L): N 121.844 121.844 118.280 3.564 RESID 25 (L): HA 4.270 4.270 3.941 0.329 RESID 25 (L): C 176.900 176.900 176.650 0.250 RESID 25 (L): CA 56.000 56.000 55.753 0.247 RESID 25 (L): CB 42.400 42.400 41.848 0.552 RESID 25 (L): H 8.053 8.053 7.610 0.443 RESID 26 (V): N 120.966 120.966 114.129 6.837 RESID 26 (V): HA 3.940 3.940 4.435 -0.495 RESID 26 (V): C 178.300 178.300 175.864 2.436 RESID 26 (V): CA 63.300 63.300 61.508 1.792 RESID 26 (V): CB 32.400 32.400 31.642 0.758 RESID 26 (V): H 8.164 8.164 8.248 -0.084 RESID 27 (E): N 123.816 123.816 120.844 2.972 RESID 27 (E): HA 4.190 4.190 4.000 0.190 RESID 27 (E): C 177.500 177.500 176.477 1.023 RESID 27 (E): CA 57.500 57.500 59.088 -1.588 RESID 27 (E): CB 30.000 30.000 29.634 0.366 RESID 27 (E): H 8.468 8.468 8.419 0.049 RESID 28 (R): N 121.551 121.551 117.493 4.058 RESID 28 (R): HA 4.300 4.300 4.438 -0.138 RESID 28 (R): C 177.300 177.300 177.039 0.261 RESID 28 (R): CA 57.100 57.100 55.432 1.668 RESID 28 (R): CB 30.500 30.500 31.188 -0.688 RESID 28 (R): H 8.362 8.362 8.087 0.275 RESID 29 (T): N 115.659 115.659 113.947 1.712 RESID 29 (T): HA 4.230 4.230 3.826 0.404 RESID 29 (T): C 180.200 180.200 175.116 5.084 RESID 29 (T): CA 63.000 63.000 65.296 -2.296 RESID 29 (T): CB 69.600 69.600 67.564 2.037 RESID 29 (T): H 8.116 8.116 8.629 -0.513 RESID 30 (N): N 120.773 120.773 120.659 0.114 RESID 30 (N): HA 4.610 4.610 4.598 0.012 RESID 30 (N): C 178.800 178.800 176.404 2.396 RESID 30 (N): CA 54.000 54.000 53.365 0.635 RESID 30 (N): CB 38.500 38.500 38.566 -0.066 RESID 30 (N): H 8.645 8.645 8.517 0.128 RESID 31 (A): N 125.415 125.415 122.781 2.634 RESID 31 (A): HA 4.180 4.180 4.132 0.048 RESID 31 (A): C 174.900 174.900 177.957 -3.057 RESID 31 (A): CA 55.100 55.100 54.026 1.074 RESID 31 (A): CB 18.500 18.500 18.674 -0.174 RESID 31 (A): H 8.423 8.423 7.659 0.764 RESID 32 (A): N 122.070 122.070 120.295 1.775 RESID 32 (A): HA 4.220 4.220 4.155 0.065 RESID 32 (A): C 173.500 173.500 177.215 -3.715 RESID 32 (A): CA 55.000 55.000 52.072 2.928 RESID 32 (A): CB 17.900 17.900 19.273 -1.373 RESID 32 (A): H 8.201 8.201 7.587 0.614 RESID 33 (L): N 119.724 119.724 115.471 4.253 RESID 33 (L): HA 4.190 4.190 3.949 0.241 RESID 33 (L): C 175.400 175.400 177.331 -1.931 RESID 33 (L): CA 57.500 57.500 55.371 2.129 RESID 33 (L): CB 41.900 41.900 39.673 2.227 RESID 33 (L): H 8.320 8.320 7.813 0.507 RESID 34 (E): N 121.272 121.272 120.495 0.777 RESID 34 (E): HA 3.980 3.980 3.976 0.004 RESID 34 (E): C 175.400 175.400 178.020 -2.620 RESID 34 (E): CA 60.000 60.000 59.377 0.624 RESID 34 (E): CB 29.400 29.400 29.506 -0.106 RESID 34 (E): H 8.505 8.505 8.478 0.027 RESID 35 (S): N 114.596 114.596 113.495 1.101 RESID 35 (S): HA 4.200 4.200 4.181 0.019 RESID 35 (S): CA 61.800 61.800 61.908 -0.108 RESID 35 (S): CB 62.600 62.600 62.842 -0.242 RESID 35 (S): H 8.322 8.322 8.534 -0.212 RESID 36 (S): N 117.044 117.044 115.607 1.437 RESID 36 (S): HA 4.400 4.400 4.394 0.007 RESID 36 (S): C 177.000 177.000 176.887 0.113 RESID 36 (S): CA 62.400 62.400 60.919 1.481 RESID 36 (S): H 8.100 8.100 8.293 -0.193 RESID 37 (S): N 118.600 118.600 118.831 -0.231 RESID 37 (S): HA 4.200 4.200 4.071 0.129 RESID 37 (S): C 178.800 178.800 176.267 2.533 RESID 37 (S): CA 61.700 61.700 61.520 0.180 RESID 37 (S): CB 62.400 62.400 62.891 -0.491 RESID 37 (S): H 8.488 8.488 8.314 0.174 RESID 38 (K): N 123.694 123.694 120.433 3.261 RESID 38 (K): HA 3.950 3.950 3.856 0.094 RESID 38 (K): C 175.700 175.700 178.187 -2.487 RESID 38 (K): CA 60.000 60.000 59.218 0.782 RESID 38 (K): CB 32.100 32.100 31.978 0.122 RESID 38 (K): H 7.778 7.778 7.335 0.443 RESID 39 (D): N 119.528 119.528 119.873 -0.345 RESID 39 (D): HA 4.430 4.430 4.513 -0.083 RESID 39 (D): C 176.100 176.100 178.092 -1.992 RESID 39 (D): CA 57.300 57.300 56.551 0.749 RESID 39 (D): CB 41.000 41.000 40.582 0.418 RESID 39 (D): H 8.073 8.073 7.713 0.360 RESID 40 (L): N 120.811 120.811 120.775 0.036 RESID 40 (L): HA 4.140 4.140 3.683 0.457 RESID 40 (L): C 176.400 176.400 178.904 -2.504 RESID 40 (L): CA 57.800 57.800 57.696 0.104 RESID 40 (L): CB 40.700 40.700 41.138 -0.438 RESID 40 (L): H 7.913 7.913 7.466 0.447 RESID 41 (K): N 119.058 119.058 115.997 3.061 RESID 41 (K): HA 3.790 3.790 4.009 -0.219 RESID 41 (K): C 175.100 175.100 179.015 -3.915 RESID 41 (K): CA 60.500 60.500 58.921 1.579 RESID 41 (K): CB 32.000 32.000 32.020 -0.020 RESID 41 (K): H 8.211 8.211 7.545 0.666 RESID 42 (N): N 117.136 117.136 116.664 0.472 RESID 42 (N): HA 4.510 4.510 4.580 -0.070 RESID 42 (N): C 176.500 176.500 176.974 -0.474 RESID 42 (N): CA 56.200 56.200 54.468 1.732 RESID 42 (N): CB 38.100 38.100 38.526 -0.426 RESID 42 (N): H 7.973 7.973 7.936 0.037 RESID 43 (K): N 122.912 122.912 122.040 0.872 RESID 43 (K): HA 4.090 4.090 3.961 0.129 RESID 43 (K): C 175.500 175.500 178.600 -3.100 RESID 43 (K): CA 59.700 59.700 59.052 0.648 RESID 43 (K): CB 32.500 32.500 31.792 0.708 RESID 43 (K): H 8.381 8.381 8.578 -0.197 RESID 44 (I): N 120.306 120.306 119.370 0.936 RESID 44 (I): HA 3.570 3.570 3.712 -0.142 RESID 44 (I): C 177.200 177.200 177.548 -0.348 RESID 44 (I): CA 64.900 64.900 64.010 0.890 RESID 44 (I): CB 36.500 36.500 37.849 -1.349 RESID 44 (I): H 8.677 8.677 7.543 1.134 RESID 45 (L): N 119.402 119.402 118.838 0.564 RESID 45 (L): HA 4.000 4.000 3.708 0.292 RESID 45 (L): C 175.100 175.100 178.286 -3.186 RESID 45 (L): CA 58.300 58.300 58.063 0.237 RESID 45 (L): CB 41.400 41.400 41.206 0.194 RESID 45 (L): H 7.693 7.693 8.284 -0.591 RESID 46 (K): N 121.303 121.303 118.929 2.374 RESID 46 (K): HA 4.010 4.010 4.098 -0.088 RESID 46 (K): C 175.600 175.600 178.639 -3.039 RESID 46 (K): CA 60.100 60.100 59.018 1.082 RESID 46 (K): CB 32.300 32.300 32.756 -0.456 RESID 46 (K): H 7.788 7.788 7.539 0.249 RESID 47 (I): N 122.699 122.699 119.579 3.120 RESID 47 (I): HA 3.740 3.740 3.760 -0.020 RESID 47 (I): C 175.500 175.500 178.121 -2.621 RESID 47 (I): CA 65.300 65.300 63.154 2.146 RESID 47 (I): CB 38.500 38.500 36.786 1.714 RESID 47 (I): H 8.503 8.503 8.109 0.394 RESID 48 (K): N 121.252 121.252 119.536 1.716 RESID 48 (K): HA 3.950 3.950 4.096 -0.146 RESID 48 (K): C 175.600 175.600 178.742 -3.142 RESID 48 (K): CA 60.200 60.200 59.405 0.795 RESID 48 (K): CB 32.500 32.500 32.029 0.471 RESID 48 (K): H 8.570 8.570 7.875 0.695 RESID 49 (K): N 121.564 121.564 119.720 1.844 RESID 49 (K): HA 4.100 4.100 3.970 0.130 RESID 49 (K): C 174.700 174.700 178.790 -4.090 RESID 49 (K): CA 60.000 60.000 59.745 0.255 RESID 49 (K): CB 32.500 32.500 32.102 0.397 RESID 49 (K): H 8.409 8.409 7.526 0.883 RESID 50 (E): N 121.252 121.252 119.414 1.838 RESID 50 (E): HA 4.080 4.080 4.004 0.076 RESID 50 (E): C 175.400 175.400 178.535 -3.135 RESID 50 (E): CA 59.100 59.100 59.361 -0.261 RESID 50 (E): CB 29.200 29.200 29.182 0.018 RESID 50 (E): H 8.557 8.557 7.648 0.909 RESID 51 (A): N 121.972 121.972 119.905 2.067 RESID 51 (A): HA 4.240 4.240 4.045 0.195 RESID 51 (A): C 174.200 174.200 179.961 -5.761 RESID 51 (A): CA 55.000 55.000 54.908 0.092 RESID 51 (A): CB 18.000 18.000 18.511 -0.511 RESID 51 (A): H 8.239 8.239 8.000 0.239 RESID 52 (T): N 115.980 115.980 116.063 -0.083 RESID 52 (T): HA 4.550 4.550 4.252 0.298 RESID 52 (T): C 175.600 175.600 177.571 -1.971 RESID 52 (T): CA 66.000 66.000 66.973 -0.973 RESID 52 (T): CB 69.100 69.100 68.705 0.395 RESID 52 (T): H 8.881 8.881 7.968 0.913 RESID 53 (G): N 111.090 111.090 109.508 1.582 RESID 53 (G): C 179.900 179.900 175.200 4.700 RESID 53 (G): CA 46.700 46.700 46.676 0.024 RESID 53 (G): H 8.126 8.126 8.622 -0.496 RESID 54 (K): N 119.314 119.314 120.353 -1.039 RESID 54 (K): HA 4.420 4.420 4.353 0.067 RESID 54 (K): C 178.100 178.100 176.883 1.217 RESID 54 (K): CA 56.300 56.300 54.994 1.306 RESID 54 (K): CB 33.100 33.100 31.744 1.357 RESID 54 (K): H 7.472 7.472 7.303 0.169 RESID 55 (G): N 106.781 106.781 107.784 -1.003 RESID 55 (G): C 180.500 180.500 174.322 6.178 RESID 55 (G): CA 45.400 45.400 45.355 0.045 RESID 55 (G): H 7.823 7.823 7.995 -0.172 RESID 56 (V): N 120.628 120.628 120.555 0.073 RESID 56 (V): HA 3.680 3.680 4.124 -0.444 RESID 56 (V): C 179.600 179.600 175.502 4.098 RESID 56 (V): CA 63.300 63.300 61.798 1.502 RESID 56 (V): CB 31.700 31.700 32.851 -1.151 RESID 56 (V): H 7.673 7.673 7.431 0.242 RESID 57 (L): N 127.895 127.895 124.661 3.234 RESID 57 (L): HA 4.570 4.570 4.673 -0.103 RESID 57 (L): C 178.100 178.100 176.218 1.882 RESID 57 (L): CA 53.600 53.600 53.897 -0.297 RESID 57 (L): CB 42.500 42.500 43.612 -1.112 RESID 57 (L): H 8.155 8.155 8.325 -0.170 RESID 58 (F): N 122.287 122.287 121.308 0.979 RESID 58 (F): HA 4.250 4.250 4.480 -0.230 RESID 58 (F): C 178.000 178.000 176.532 1.468 RESID 58 (F): CA 60.100 60.100 58.711 1.389 RESID 58 (F): CB 39.200 39.200 39.134 0.066 RESID 58 (F): H 8.538 8.538 8.968 -0.430 RESID 59 (E): N 120.158 120.158 119.596 0.562 RESID 59 (E): HA 4.220 4.220 4.176 0.044 RESID 59 (E): C 178.600 178.600 176.920 1.680 RESID 59 (E): CA 57.000 57.000 58.687 -1.687 RESID 59 (E): CB 30.000 30.000 29.656 0.344 RESID 59 (E): H 8.702 8.702 8.405 0.297 RESID 60 (A): N 123.507 123.507 117.759 5.748 RESID 60 (A): HA 4.250 4.250 4.505 -0.255 RESID 60 (A): C 177.000 177.000 178.579 -1.579 RESID 60 (A): CA 52.700 52.700 52.333 0.367 RESID 60 (A): CB 19.100 19.100 19.975 -0.875 RESID 60 (A): H 8.082 8.082 7.846 0.236 RESID 61 (F): N 117.838 117.838 117.009 0.829 RESID 61 (F): HA 4.650 4.650 4.062 0.588 RESID 61 (F): C 178.700 178.700 173.366 5.334 RESID 61 (F): CA 58.000 58.000 59.550 -1.550 RESID 61 (F): CB 39.400 39.400 38.216 1.184 RESID 61 (F): H 8.020 8.020 8.558 -0.538 RESID 62 (T): N 113.512 113.512 111.591 1.921 RESID 62 (T): HA 4.330 4.330 4.245 0.085 RESID 62 (T): C 179.600 179.600 174.137 5.463 RESID 62 (T): CA 61.800 61.800 61.602 0.198 RESID 62 (T): CB 70.000 70.000 70.678 -0.678 RESID 62 (T): H 7.897 7.897 7.856 0.041 RESID 63 (G): N 111.512 111.512 111.045 0.467 RESID 63 (G): C 180.400 180.400 173.818 6.582 RESID 63 (G): CA 45.500 45.500 45.544 -0.044 RESID 63 (G): H 8.467 8.467 8.285 0.182 RESID 64 (L): HA 4.320 4.320 4.698 -0.378 RESID 64 (L): C 177.900 177.900 177.323 0.577 RESID 64 (L): CA 55.300 55.300 54.215 1.085 RESID 64 (L): CB 42.400 42.400 42.100 0.300 RESID 65 (K): N 121.435 121.435 120.252 1.183 RESID 65 (K): HA 4.380 4.380 4.254 0.126 RESID 65 (K): C 177.900 177.900 177.088 0.812 RESID 65 (K): CA 56.500 56.500 56.275 0.225 RESID 65 (K): CB 32.700 32.700 30.398 2.302 RESID 65 (K): H 8.349 8.349 8.549 -0.200 RESID 66 (T): N 114.569 114.569 112.897 1.672 RESID 66 (T): HA 4.280 4.280 3.883 0.397 RESID 66 (T): C 179.700 179.700 176.032 3.668 RESID 66 (T): CA 62.300 62.300 65.354 -3.054 RESID 66 (T): CB 69.900 69.900 68.420 1.480 RESID 66 (T): H 8.030 8.030 8.284 -0.254 RESID 67 (G): N 110.147 110.147 108.854 1.293 RESID 67 (G): C 180.400 180.400 176.484 3.916 RESID 67 (G): CA 45.600 45.600 46.491 -0.891 RESID 67 (G): H 7.927 7.927 8.203 -0.276 RESID 68 (S): N 115.744 115.744 117.089 -1.345 RESID 68 (S): HA 4.440 4.440 4.276 0.164 RESID 68 (S): C 180.100 180.100 175.930 4.170 RESID 68 (S): CA 58.700 58.700 60.171 -1.471 RESID 68 (S): CB 63.900 63.900 63.182 0.718 RESID 68 (S): H 8.163 8.163 7.919 0.244 RESID 69 (K): N 123.051 123.051 120.819 2.232 RESID 69 (K): HA 4.370 4.370 4.122 0.248 RESID 69 (K): C 178.200 178.200 176.712 1.488 RESID 69 (K): CA 56.300 56.300 57.337 -1.037 RESID 69 (K): CB 33.000 33.000 32.879 0.121 RESID 69 (K): H 8.420 8.420 7.548 0.872 RESID 70 (V): N 121.188 121.188 112.842 8.346 RESID 70 (V): HA 4.170 4.170 3.697 0.473 RESID 70 (V): C 178.300 178.300 175.439 2.861 RESID 70 (V): CA 62.400 62.400 63.243 -0.843 RESID 70 (V): CB 32.700 32.700 29.263 3.437 RESID 70 (V): H 8.172 8.172 7.444 0.728 RESID 71 (T): N 117.844 117.844 111.431 6.413 RESID 71 (T): HA 4.430 4.430 3.756 0.674 RESID 71 (T): C 180.000 180.000 174.287 5.713 RESID 71 (T): CA 61.800 61.800 63.691 -1.891 RESID 71 (T): CB 69.900 69.900 67.783 2.117 RESID 71 (T): H 8.245 8.245 8.117 0.128 RESID 72 (S): N 118.082 118.082 117.179 0.903 RESID 72 (S): HA 4.470 4.470 4.397 0.073 RESID 72 (S): C 179.700 179.700 175.996 3.704 RESID 72 (S): CA 58.900 58.900 60.525 -1.625 RESID 72 (S): CB 63.900 63.900 63.388 0.512 RESID 72 (S): H 8.371 8.371 8.336 0.035 RESID 73 (G): N 110.521 110.521 109.033 1.488 RESID 73 (G): C 179.900 179.900 175.738 4.162 RESID 73 (G): CA 45.900 45.900 45.498 0.402 RESID 73 (G): H 8.491 8.491 8.732 -0.241 RESID 74 (G): N 108.714 108.714 110.037 -1.323 RESID 74 (G): C 180.500 180.500 175.995 4.505 RESID 74 (G): CA 45.400 45.400 47.077 -1.677 RESID 74 (G): H 8.280 8.280 8.414 -0.134 RESID 75 (L): HA 4.280 4.280 4.093 0.187 RESID 75 (L): C 176.800 176.800 178.817 -2.017 RESID 75 (L): CA 58.100 58.100 57.464 0.636 RESID 75 (L): CB 41.800 41.800 41.431 0.369 RESID 76 (A): N 119.596 119.596 121.208 -1.612 RESID 76 (A): HA 4.210 4.210 4.049 0.161 RESID 76 (A): C 174.200 174.200 179.597 -5.397 RESID 76 (A): CA 55.000 55.000 54.861 0.139 RESID 76 (A): CB 18.500 18.500 18.516 -0.016 RESID 76 (A): H 8.335 8.335 7.784 0.551 RESID 77 (L): N 119.937 119.937 118.460 1.477 RESID 77 (L): HA 4.030 4.030 4.170 -0.140 RESID 77 (L): C 177.100 177.100 178.139 -1.039 RESID 77 (L): CA 57.800 57.800 56.719 1.081 RESID 77 (L): CB 41.500 41.500 42.032 -0.532 RESID 77 (L): H 7.672 7.672 8.393 -0.721 RESID 78 (R): N 119.483 119.483 120.468 -0.985 RESID 78 (R): HA 4.270 4.270 3.987 0.283 RESID 78 (R): C 175.900 175.900 178.575 -2.675 RESID 78 (R): CA 59.900 59.900 59.762 0.138 RESID 78 (R): CB 31.000 31.000 30.247 0.753 RESID 78 (R): H 7.530 7.530 8.036 -0.506 RESID 79 (E): N 116.785 116.785 118.641 -1.856 RESID 79 (E): HA 3.930 3.930 4.101 -0.171 RESID 79 (E): C 175.600 175.600 178.480 -2.880 RESID 79 (E): CA 59.800 59.800 58.732 1.068 RESID 79 (E): CB 29.900 29.900 29.248 0.652 RESID 79 (E): H 8.658 8.658 7.919 0.739 RESID 80 (A): N 122.085 122.085 122.521 -0.436 RESID 80 (A): HA 4.180 4.180 4.122 0.058 RESID 80 (A): C 175.400 175.400 179.125 -3.725 RESID 80 (A): CA 55.000 55.000 55.136 -0.136 RESID 80 (A): CB 18.300 18.300 18.338 -0.038 RESID 80 (A): H 7.815 7.815 7.770 0.045 RESID 81 (K): N 116.005 116.005 118.188 -2.183 RESID 81 (K): HA 3.840 3.840 4.037 -0.197 RESID 81 (K): C 176.000 176.000 178.727 -2.727 RESID 81 (K): CA 61.400 61.400 59.072 2.328 RESID 81 (K): CB 33.600 33.600 32.237 1.363 RESID 81 (K): H 8.123 8.123 7.716 0.407 RESID 82 (V): N 116.948 116.948 119.620 -2.672 RESID 82 (V): HA 3.430 3.430 3.743 -0.313 RESID 82 (V): C 177.000 177.000 177.686 -0.686 RESID 82 (V): CA 68.400 68.400 65.835 2.565 RESID 82 (V): CB 31.500 31.500 31.706 -0.206 RESID 82 (V): H 8.069 8.069 7.294 0.775 RESID 83 (Q): N 118.325 118.325 118.363 -0.038 RESID 83 (Q): HA 3.960 3.960 3.925 0.035 RESID 83 (Q): C 175.800 175.800 178.300 -2.500 RESID 83 (Q): CA 59.200 59.200 58.755 0.445 RESID 83 (Q): CB 28.500 28.500 27.942 0.558 RESID 83 (Q): H 8.398 8.398 8.026 0.372 RESID 84 (A): N 120.436 120.436 122.141 -1.705 RESID 84 (A): HA 3.750 3.750 4.104 -0.354 RESID 84 (A): C 174.100 174.100 179.762 -5.662 RESID 84 (A): CA 55.400 55.400 54.432 0.968 RESID 84 (A): CB 18.500 18.500 18.421 0.079 RESID 84 (A): H 8.527 8.527 7.315 1.212 RESID 85 (I): N 122.678 122.678 119.617 3.061 RESID 85 (I): HA 3.450 3.450 3.619 -0.169 RESID 85 (I): C 176.100 176.100 178.336 -2.236 RESID 85 (I): CA 66.700 66.700 64.776 1.924 RESID 85 (I): CB 38.400 38.400 37.342 1.058 RESID 85 (I): H 8.470 8.470 7.699 0.771 RESID 86 (V): N 124.347 124.347 118.230 6.117 RESID 86 (V): HA 3.680 3.680 3.564 0.116 RESID 86 (V): C 174.500 174.500 178.512 -4.012 RESID 86 (V): CA 66.900 66.900 66.648 0.252 RESID 86 (V): CB 31.600 31.600 30.543 1.057 RESID 86 (V): H 8.801 8.801 7.708 1.093 RESID 87 (E): N 117.844 117.844 118.049 -0.205 RESID 87 (E): HA 4.250 4.250 4.133 0.117 RESID 87 (E): C 174.500 174.500 179.138 -4.638 RESID 87 (E): CA 58.700 58.700 59.245 -0.545 RESID 87 (E): CB 28.300 28.300 29.590 -1.290 RESID 87 (E): H 8.242 8.242 8.604 -0.362 RESID 88 (T): N 118.937 118.937 114.168 4.769 RESID 88 (T): HA 4.300 4.300 4.115 0.185 RESID 88 (T): C 177.800 177.800 176.867 0.933 RESID 88 (T): CA 67.600 67.600 66.284 1.315 RESID 88 (T): CB 67.800 67.800 68.353 -0.553 RESID 88 (T): H 8.301 8.301 8.009 0.292 RESID 89 (G): N 109.651 109.651 110.230 -0.579 RESID 89 (G): C 178.500 178.500 175.991 2.509 RESID 89 (G): CA 47.500 47.500 47.287 0.213 RESID 89 (G): H 8.510 8.510 8.818 -0.308 RESID 90 (K): N 120.353 120.353 121.480 -1.127 RESID 90 (K): HA 4.090 4.090 4.085 0.005 RESID 90 (K): C 175.400 175.400 178.593 -3.193 RESID 90 (K): CA 60.000 60.000 58.795 1.205 RESID 90 (K): CB 32.300 32.300 32.393 -0.093 RESID 90 (K): H 7.357 7.357 7.285 0.072 RESID 91 (F): N 120.335 120.335 120.204 0.131 RESID 91 (F): HA 4.420 4.420 4.293 0.127 RESID 91 (F): C 177.900 177.900 177.030 0.870 RESID 91 (F): CA 60.900 60.900 60.474 0.426 RESID 91 (F): CB 39.900 39.900 39.631 0.269 RESID 91 (F): H 7.322 7.322 7.775 -0.453 RESID 92 (L): N 118.312 118.312 120.477 -2.165 RESID 92 (L): HA 3.720 3.720 4.026 -0.306 RESID 92 (L): C 176.300 176.300 177.551 -1.251 RESID 92 (L): CA 57.700 57.700 57.910 -0.210 RESID 92 (L): CB 40.400 40.400 41.819 -1.419 RESID 92 (L): H 8.477 8.477 8.689 -0.212 RESID 93 (K): N 118.505 118.505 116.628 1.877 RESID 93 (K): HA 4.100 4.100 4.002 0.098 RESID 93 (K): C 176.400 176.400 178.495 -2.095 RESID 93 (K): CA 58.800 58.800 58.908 -0.108 RESID 93 (K): CB 31.800 31.800 32.267 -0.467 RESID 93 (K): H 7.548 7.548 7.370 0.178 RESID 94 (I): N 121.209 121.209 119.675 1.534 RESID 94 (I): HA 3.810 3.810 3.721 0.089 RESID 94 (I): C 176.300 176.300 177.589 -1.289 RESID 94 (I): CA 64.500 64.500 63.813 0.687 RESID 94 (I): CB 36.900 36.900 38.019 -1.119 RESID 94 (I): H 7.177 7.177 7.272 -0.095 RESID 95 (I): N 119.493 119.493 119.255 0.238 RESID 95 (I): HA 3.460 3.460 3.557 -0.097 RESID 95 (I): C 177.900 177.900 177.282 0.618 RESID 95 (I): CA 63.500 63.500 64.743 -1.243 RESID 95 (I): CB 35.200 35.200 37.370 -2.170 RESID 95 (I): H 7.468 7.468 7.347 0.121 RESID 96 (E): N 118.928 118.928 120.396 -1.468 RESID 96 (E): HA 3.800 3.800 3.938 -0.138 RESID 96 (E): C 177.800 177.800 178.416 -0.616 RESID 96 (E): CA 59.600 59.600 59.540 0.060 RESID 96 (E): CB 30.200 30.200 29.321 0.879 RESID 96 (E): H 7.665 7.665 7.817 -0.152 RESID 97 (E): N 117.358 117.358 116.947 0.411 RESID 97 (E): HA 3.910 3.910 4.112 -0.202 RESID 97 (E): C 174.400 174.400 177.626 -3.226 RESID 97 (E): CA 59.700 59.700 58.096 1.604 RESID 97 (E): CB 29.900 29.900 29.300 0.600 RESID 97 (E): H 8.153 8.153 7.598 0.555 RESID 98 (E): N 117.859 117.859 119.175 -1.316 RESID 98 (E): HA 4.010 4.010 4.238 -0.228 RESID 98 (E): C 175.800 175.800 177.671 -1.871 RESID 98 (E): CA 58.500 58.500 58.239 0.261 RESID 98 (E): CB 29.200 29.200 29.953 -0.753 RESID 98 (E): H 8.635 8.635 7.543 1.092 RESID 99 (A): N 122.185 122.185 122.537 -0.352 RESID 99 (A): HA 4.010 4.010 4.088 -0.078 RESID 99 (A): C 175.100 175.100 179.353 -4.253 RESID 99 (A): CA 55.900 55.900 55.468 0.432 RESID 99 (A): CB 18.500 18.500 18.726 -0.226 RESID 99 (A): H 8.863 8.863 7.586 1.277 RESID 100 (L): N 115.150 115.150 117.335 -2.185 RESID 100 (L): HA 4.030 4.030 4.232 -0.202 RESID 100 (L): C 173.900 173.900 178.435 -4.535 RESID 100 (L): CA 57.700 57.700 56.849 0.851 RESID 100 (L): CB 41.500 41.500 40.973 0.527 RESID 100 (L): H 8.108 8.108 7.764 0.344 RESID 101 (K): N 119.647 119.647 117.399 2.248 RESID 101 (K): HA 4.130 4.130 4.257 -0.127 RESID 101 (K): C 176.200 176.200 177.728 -1.528 RESID 101 (K): CA 59.200 59.200 57.533 1.667 RESID 101 (K): CB 32.800 32.800 32.973 -0.173 RESID 101 (K): H 7.636 7.636 7.788 -0.152 RESID 102 (L): N 117.240 117.240 119.849 -2.609 RESID 102 (L): HA 4.470 4.470 4.514 -0.044 RESID 102 (L): C 176.500 176.500 177.492 -0.992 RESID 102 (L): CA 54.300 54.300 55.051 -0.751 RESID 102 (L): CB 43.500 43.500 42.157 1.343 RESID 102 (L): H 7.446 7.446 7.474 -0.028 RESID 103 (K): N 122.129 122.129 120.557 1.572 RESID 103 (K): HA 4.010 4.010 4.110 -0.100 RESID 103 (K): C 177.100 177.100 177.689 -0.589 RESID 103 (K): CA 60.600 60.600 59.416 1.184 RESID 103 (K): CB 32.900 32.900 32.284 0.616 RESID 103 (K): H 7.610 7.610 7.841 -0.231 RESID 104 (E): N 115.818 115.818 116.927 -1.109 RESID 104 (E): HA 4.510 4.510 4.184 0.326 RESID 104 (E): C 177.000 177.000 178.209 -1.209 RESID 104 (E): CA 57.700 57.700 58.418 -0.718 RESID 104 (E): CB 30.200 30.200 29.462 0.738 RESID 104 (E): H 8.715 8.715 8.501 0.214 RESID 105 (T): N 108.241 108.241 108.654 -0.413 RESID 105 (T): HA 4.500 4.500 4.280 0.220 RESID 105 (T): C 178.700 178.700 176.524 2.176 RESID 105 (T): CA 62.100 62.100 62.691 -0.591 RESID 105 (T): CB 70.500 70.500 69.837 0.663 RESID 105 (T): H 7.742 7.742 7.470 0.272 RESID 106 (G): N 111.035 111.035 112.149 -1.114 RESID 106 (G): C 181.400 181.400 174.079 7.321 RESID 106 (G): CA 45.700 45.700 45.561 0.139 RESID 106 (G): H 8.763 8.763 8.629 0.134 RESID 107 (N): N 119.034 119.034 119.985 -0.951 RESID 107 (N): HA 5.140 5.140 4.697 0.443 RESID 107 (N): C 179.200 179.200 176.556 2.644 RESID 107 (N): CA 51.500 51.500 53.087 -1.587 RESID 107 (N): CB 40.500 40.500 38.645 1.855 RESID 107 (N): H 8.335 8.335 7.790 0.545 RESID 108 (S): N 116.036 116.036 123.101 -7.065 RESID 108 (S): HA 4.470 4.470 4.358 0.112 RESID 108 (S): C 178.600 178.600 176.417 2.183 RESID 108 (S): CA 61.600 61.600 62.235 -0.635 RESID 108 (S): CB 63.200 63.200 62.653 0.547 RESID 108 (S): H 8.764 8.764 8.272 0.492 RESID 109 (G): N 107.511 107.511 110.506 -2.995 RESID 109 (G): C 177.800 177.800 176.213 1.587 RESID 109 (G): CA 47.200 47.200 47.114 0.086 RESID 109 (G): H 8.506 8.506 8.512 -0.006 RESID 110 (Q): N 121.225 121.225 122.165 -0.940 RESID 110 (Q): HA 4.080 4.080 4.035 0.044 RESID 110 (Q): C 176.100 176.100 178.457 -2.357 RESID 110 (Q): CA 58.500 58.500 58.177 0.323 RESID 110 (Q): CB 28.300 28.300 28.329 -0.029 RESID 110 (Q): H 7.829 7.829 8.634 -0.805 RESID 111 (F): N 118.777 118.777 119.097 -0.320 RESID 111 (F): HA 4.350 4.350 4.300 0.050 RESID 111 (F): CA 61.800 61.800 61.737 0.063 RESID 111 (F): CB 38.000 38.000 38.969 -0.969 RESID 111 (F): H 7.113 7.113 7.934 -0.821 RESID 112 (L): N 121.001 121.001 122.015 -1.014 RESID 112 (L): HA 4.290 4.290 3.907 0.383 RESID 112 (L): C 175.200 175.200 178.131 -2.931 RESID 112 (L): CA 58.200 58.200 59.061 -0.861 RESID 112 (L): CB 41.900 41.900 41.685 0.215 RESID 112 (L): H 8.348 8.348 8.685 -0.337 RESID 113 (A): N 120.650 120.650 119.942 0.708 RESID 113 (A): HA 4.280 4.280 3.975 0.305 RESID 113 (A): C 173.200 173.200 179.362 -6.162 RESID 113 (A): CA 55.000 55.000 55.116 -0.116 RESID 113 (A): CB 18.300 18.300 18.411 -0.111 RESID 113 (A): H 7.832 7.832 7.558 0.274 RESID 114 (M): N 118.322 118.322 118.668 -0.346 RESID 114 (M): HA 4.300 4.300 4.187 0.113 RESID 114 (M): C 177.200 177.200 177.961 -0.761 RESID 114 (M): CA 60.300 60.300 57.244 3.056 RESID 114 (M): CB 34.400 34.400 31.509 2.891 RESID 114 (M): H 7.857 7.857 7.479 0.378 RESID 115 (F): N 121.178 121.178 120.426 0.752 RESID 115 (F): HA 4.160 4.160 4.070 0.090 RESID 115 (F): C 178.100 178.100 177.630 0.470 RESID 115 (F): CA 61.600 61.600 62.364 -0.764 RESID 115 (F): CB 38.600 38.600 39.050 -0.450 RESID 115 (F): H 8.490 8.490 8.545 -0.055 RESID 116 (D): N 119.505 119.505 117.947 1.558 RESID 116 (D): HA 4.210 4.210 4.386 -0.176 RESID 116 (D): C 175.200 175.200 178.156 -2.956 RESID 116 (D): CA 57.700 57.700 56.529 1.171 RESID 116 (D): CB 40.100 40.100 41.140 -1.040 RESID 116 (D): H 8.412 8.412 7.971 0.441 RESID 117 (L): N 120.546 120.546 120.901 -0.355 RESID 117 (L): HA 4.200 4.200 4.087 0.113 RESID 117 (L): C 175.800 175.800 177.867 -2.067 RESID 117 (L): CA 57.800 57.800 57.522 0.279 RESID 117 (L): CB 42.200 42.200 42.155 0.045 RESID 117 (L): H 7.696 7.696 7.194 0.501 RESID 118 (M): N 118.941 118.941 118.082 0.859 RESID 118 (M): HA 4.000 4.000 4.095 -0.095 RESID 118 (M): C 177.000 177.000 178.432 -1.432 RESID 118 (M): CA 60.400 60.400 58.835 1.565 RESID 118 (M): CB 33.400 33.400 32.539 0.861 RESID 118 (M): H 8.158 8.158 8.205 -0.047 RESID 119 (L): N 118.854 118.854 116.662 2.192 RESID 119 (L): HA 3.770 3.770 4.023 -0.253 RESID 119 (L): C 176.000 176.000 177.957 -1.957 RESID 119 (L): CA 57.600 57.600 56.150 1.450 RESID 119 (L): CB 40.900 40.900 41.609 -0.709 RESID 119 (L): H 8.329 8.329 7.391 0.938 RESID 120 (E): N 119.980 119.980 119.449 0.531 RESID 120 (E): HA 4.060 4.060 4.244 -0.184 RESID 120 (E): C 174.400 174.400 179.048 -4.648 RESID 120 (E): CA 59.500 59.500 58.722 0.778 RESID 120 (E): CB 29.500 29.500 29.537 -0.037 RESID 120 (E): H 7.829 7.829 7.784 0.045 RESID 121 (V): N 119.691 119.691 116.294 3.397 RESID 121 (V): HA 3.560 3.560 3.730 -0.170 RESID 121 (V): C 176.500 176.500 177.438 -0.938 RESID 121 (V): CA 66.700 66.700 66.183 0.517 RESID 121 (V): CB 30.900 30.900 30.967 -0.067 RESID 121 (V): H 7.839 7.839 7.883 -0.044 RESID 122 (V): N 118.770 118.770 115.705 3.065 RESID 122 (V): HA 3.670 3.670 3.863 -0.193 RESID 122 (V): C 175.600 175.600 176.616 -1.016 RESID 122 (V): CA 66.700 66.700 63.683 3.017 RESID 122 (V): CB 31.300 31.300 31.696 -0.396 RESID 122 (V): H 8.232 8.232 7.700 0.532 RESID 123 (E): N 122.341 122.341 119.621 2.720 RESID 123 (E): HA 4.270 4.270 4.152 0.118 RESID 123 (E): C 175.000 175.000 178.584 -3.584 RESID 123 (E): CA 59.700 59.700 58.786 0.914 RESID 123 (E): CB 29.600 29.600 30.070 -0.470 RESID 123 (E): H 8.528 8.528 7.967 0.561 RESID 124 (S): N 117.898 117.898 116.695 1.203 RESID 124 (S): C 178.600 178.600 176.192 2.408 RESID 124 (S): CA 62.500 62.500 61.253 1.247 RESID 124 (S): H 7.972 7.972 7.989 -0.017 RESID 125 (L): N 118.743 118.743 121.645 -2.902 RESID 125 (L): HA 4.040 4.040 4.022 0.018 RESID 125 (L): C 175.700 175.700 178.456 -2.756 RESID 125 (L): CA 56.300 56.300 56.322 -0.022 RESID 125 (L): CB 40.900 40.900 40.493 0.407 RESID 125 (L): H 7.502 7.502 7.606 -0.104 RESID 126 (E): N 120.422 120.422 121.144 -0.722 RESID 126 (E): HA 3.910 3.910 4.245 -0.335 RESID 126 (E): C 174.900 174.900 178.404 -3.504 RESID 126 (E): CA 59.500 59.500 58.553 0.947 RESID 126 (E): CB 27.800 27.800 29.114 -1.314 RESID 126 (E): H 8.044 8.044 7.671 0.373 RESID 127 (D): N 119.062 119.062 118.691 0.371 RESID 127 (D): HA 4.420 4.420 4.452 -0.032 RESID 127 (D): C 177.500 177.500 176.952 0.548 RESID 127 (D): CA 56.400 56.400 56.874 -0.474 RESID 127 (D): CB 40.900 40.900 41.106 -0.206 RESID 127 (D): H 7.633 7.633 8.206 -0.573 RESID 128 (V): N 107.545 107.545 115.192 -7.647 RESID 128 (V): HA 4.080 4.080 4.250 -0.170 RESID 128 (V): C 180.900 180.900 175.695 5.205 RESID 128 (V): CA 59.200 59.200 60.597 -1.397 RESID 128 (V): CB 30.500 30.500 30.665 -0.165 RESID 128 (V): H 7.100 7.100 7.549 -0.449 RESID 129 (G): N 102.870 102.870 109.551 -6.681 RESID 129 (G): C 180.100 180.100 174.253 5.847 RESID 129 (G): CA 46.100 46.100 46.264 -0.164 RESID 129 (G): H 7.375 7.375 7.641 -0.266 RESID 130 (I): N 122.396 122.396 120.858 1.538 RESID 130 (I): HA 4.250 4.250 4.324 -0.074 RESID 130 (I): C 180.500 180.500 174.743 5.757 RESID 130 (I): CA 61.000 61.000 61.066 -0.066 RESID 130 (I): CB 36.300 36.300 39.232 -2.932 RESID 130 (I): H 7.527 7.527 7.225 0.302 RESID 131 (I): N 122.963 122.963 122.424 0.539 RESID 131 (I): HA 4.520 4.520 4.764 -0.244 RESID 131 (I): C 177.300 177.300 175.788 1.512 RESID 131 (I): CA 60.000 60.000 58.597 1.403 RESID 131 (I): CB 40.600 40.600 40.520 0.079 RESID 131 (I): H 7.991 7.991 8.384 -0.393 RESID 132 (G): N 110.999 110.999 107.243 3.756 RESID 132 (G): C 179.600 179.600 173.281 6.319 RESID 132 (G): CA 46.000 46.000 45.216 0.784 RESID 132 (G): H 8.993 8.993 8.086 0.907 RESID 133 (L): N 121.262 121.262 118.114 3.148 RESID 133 (L): HA 4.190 4.190 4.825 -0.635 RESID 133 (L): C 176.500 176.500 177.471 -0.971 RESID 133 (L): CA 57.500 57.500 53.665 3.835 RESID 133 (L): CB 42.500 42.500 41.695 0.805 RESID 133 (L): H 7.762 7.762 8.183 -0.421 RESID 134 (K): N 119.996 119.996 123.294 -3.298 RESID 134 (K): HA 3.650 3.650 3.970 -0.320 RESID 134 (K): C 177.500 177.500 178.088 -0.588 RESID 134 (K): CA 60.200 60.200 59.010 1.190 RESID 134 (K): CB 32.200 32.200 32.275 -0.075 RESID 134 (K): H 9.080 9.080 8.319 0.761 RESID 135 (A): N 118.901 118.901 119.965 -1.064 RESID 135 (A): HA 3.980 3.980 4.087 -0.107 RESID 135 (A): C 174.200 174.200 179.442 -5.242 RESID 135 (A): CA 55.400 55.400 54.672 0.728 RESID 135 (A): CB 18.300 18.300 18.177 0.123 RESID 135 (A): H 8.130 8.130 8.442 -0.312 RESID 136 (R): N 116.841 116.841 117.306 -0.465 RESID 136 (R): HA 4.170 4.170 4.194 -0.024 RESID 136 (R): C 175.700 175.700 178.113 -2.413 RESID 136 (R): CA 58.900 58.900 58.460 0.440 RESID 136 (R): CB 29.900 29.900 30.568 -0.668 RESID 136 (R): H 7.555 7.555 7.542 0.013 RESID 137 (V): N 119.018 119.018 120.091 -1.073 RESID 137 (V): HA 3.970 3.970 3.922 0.048 RESID 137 (V): C 175.600 175.600 177.356 -1.756 RESID 137 (V): CA 65.500 65.500 64.746 0.754 RESID 137 (V): CB 31.700 31.700 31.894 -0.194 RESID 137 (V): H 8.083 8.083 8.214 -0.131 RESID 138 (L): N 121.618 121.618 118.653 2.965 RESID 138 (L): HA 4.280 4.280 4.203 0.077 RESID 138 (L): C 174.600 174.600 178.516 -3.916 RESID 138 (L): CA 57.800 57.800 57.783 0.017 RESID 138 (L): CB 41.800 41.800 41.357 0.443 RESID 138 (L): H 8.420 8.420 7.601 0.819 RESID 139 (E): N 120.510 120.510 119.079 1.431 RESID 139 (E): HA 4.020 4.020 3.963 0.057 RESID 139 (E): C 175.500 175.500 178.622 -3.122 RESID 139 (E): CA 59.500 59.500 59.635 -0.135 RESID 139 (E): CB 29.200 29.200 28.889 0.311 RESID 139 (E): H 8.061 8.061 8.144 -0.083 RESID 140 (E): N 117.765 117.765 119.101 -1.336 RESID 140 (E): HA 4.170 4.170 4.054 0.116 RESID 140 (E): C 176.400 176.400 179.019 -2.619 RESID 140 (E): CA 58.600 58.600 59.666 -1.066 RESID 140 (E): CB 29.400 29.400 28.829 0.571 RESID 140 (E): H 7.844 7.844 7.610 0.234 RESID 141 (S): N 113.130 113.130 114.462 -1.332 RESID 141 (S): HA 4.320 4.320 4.275 0.045 RESID 141 (S): C 179.400 179.400 176.623 2.777 RESID 141 (S): CA 59.300 59.300 60.967 -1.667 RESID 141 (S): CB 63.900 63.900 62.400 1.500 RESID 141 (S): H 7.805 7.805 8.048 -0.243 RESID 142 (K): N 121.915 121.915 119.703 2.212 RESID 142 (K): HA 4.030 4.030 3.988 0.042 RESID 142 (K): C 177.400 177.400 178.585 -1.185 RESID 142 (K): CA 58.600 58.600 58.763 -0.163 RESID 142 (K): CB 32.000 32.000 32.388 -0.388 RESID 142 (K): H 7.420 7.420 8.003 -0.583 RESID 143 (N): N 115.338 115.338 117.538 -2.200 RESID 143 (N): HA 4.610 4.610 4.586 0.024 RESID 143 (N): C 180.000 180.000 175.485 4.515 RESID 143 (N): CA 54.100 54.100 55.100 -1.000 RESID 143 (N): CB 39.000 39.000 39.583 -0.583 RESID 143 (N): H 7.982 7.982 7.995 -0.013 RESID 144 (N): N 117.300 117.300 117.498 -0.198 RESID 144 (N): HA 5.010 5.010 5.145 -0.135 RESID 144 (N): CA 51.000 51.000 50.521 0.479 RESID 144 (N): CB 39.700 39.700 40.068 -0.368 RESID 144 (N): H 7.604 7.604 7.918 -0.314 RESID 145 (P): HA 4.330 4.330 4.237 0.093 RESID 145 (P): CA 62.500 62.500 63.740 -1.240 RESID 145 (P): CB 32.600 32.600 31.026 1.574 RESID 146 (I): N 122.353 122.353 124.197 -1.844 RESID 146 (I): HA 3.670 3.670 3.915 -0.245 RESID 146 (I): C 181.500 181.500 174.657 6.843 RESID 146 (I): CA 58.100 58.100 61.843 -3.743 RESID 146 (I): CB 32.400 32.400 38.913 -6.513 RESID 146 (I): H 8.325 8.325 7.655 0.670 RESID 147 (N): N 117.423 117.423 122.210 -4.787 RESID 147 (N): HA 4.900 4.900 4.780 0.120 RESID 147 (N): C 180.100 180.100 173.155 6.945 RESID 147 (N): CA 51.600 51.600 53.019 -1.419 RESID 147 (N): CB 38.600 38.600 38.841 -0.241 RESID 147 (N): H 7.642 7.642 8.311 -0.669 RESID 148 (T): N 106.259 106.259 113.991 -7.732 RESID 148 (T): HA 4.060 4.060 4.500 -0.440 RESID 148 (T): C 181.300 181.300 174.153 7.147 RESID 148 (T): CA 58.600 58.600 60.300 -1.700 RESID 148 (T): CB 73.600 73.600 70.725 2.875 RESID 148 (T): H 7.198 7.198 7.574 -0.376 RESID 149 (A): N 122.734 122.734 130.240 -7.506 RESID 149 (A): HA 3.200 3.200 2.855 0.345 RESID 149 (A): C 176.000 176.000 179.068 -3.068 RESID 149 (A): CA 55.300 55.300 54.589 0.711 RESID 149 (A): CB 17.700 17.700 18.200 -0.500 RESID 149 (A): H 7.921 7.921 8.622 -0.701 RESID 150 (E): N 116.169 116.169 117.581 -1.412 RESID 150 (E): HA 3.790 3.790 4.007 -0.217 RESID 150 (E): C 174.600 174.600 179.139 -4.539 RESID 150 (E): CA 60.400 60.400 59.338 1.062 RESID 150 (E): CB 29.000 29.000 29.283 -0.283 RESID 150 (E): H 8.642 8.642 8.492 0.150 RESID 151 (R): N 118.824 118.824 119.199 -0.375 RESID 151 (R): HA 4.170 4.170 4.069 0.101 RESID 151 (R): CA 58.600 58.600 58.817 -0.217 RESID 151 (R): CB 30.200 30.200 30.158 0.042 RESID 151 (R): H 7.807 7.807 8.316 -0.509 RESID 152 (L): HA 3.980 3.980 4.067 -0.087 RESID 152 (L): C 176.200 176.200 179.006 -2.806 RESID 152 (L): CA 57.900 57.900 57.652 0.248 RESID 152 (L): CB 41.500 41.500 40.851 0.649 RESID 152 (L): H 7.880 7.880 7.648 0.232 RESID 153 (L): N 119.653 119.653 119.272 0.381 RESID 153 (L): HA 3.910 3.910 3.938 -0.028 RESID 153 (L): C 174.800 174.800 178.054 -3.254 RESID 153 (L): CA 57.900 57.900 58.091 -0.191 RESID 153 (L): CB 40.400 40.400 41.626 -1.226 RESID 153 (L): H 8.835 8.835 7.666 1.169 RESID 154 (A): N 123.899 123.899 120.736 3.163 RESID 154 (A): HA 4.240 4.240 4.055 0.185 RESID 154 (A): C 174.300 174.300 179.017 -4.717 RESID 154 (A): CA 55.000 55.000 54.872 0.128 RESID 154 (A): CB 17.800 17.800 17.807 -0.007 RESID 154 (A): H 7.883 7.883 7.690 0.193 RESID 155 (A): N 122.881 122.881 121.856 1.025 RESID 155 (A): HA 4.320 4.320 4.061 0.259 RESID 155 (A): C 175.200 175.200 179.550 -4.350 RESID 155 (A): CA 55.100 55.100 55.107 -0.007 RESID 155 (A): CB 17.800 17.800 18.208 -0.408 RESID 155 (A): H 7.821 7.821 7.286 0.535 RESID 156 (K): N 119.302 119.302 120.066 -0.764 RESID 156 (K): HA 3.800 3.800 3.970 -0.170 RESID 156 (K): C 176.900 176.900 178.359 -1.459 RESID 156 (K): CA 60.300 60.300 59.538 0.762 RESID 156 (K): CB 31.600 31.600 32.443 -0.843 RESID 156 (K): H 8.587 8.587 7.615 0.972 RESID 157 (A): N 121.797 121.797 119.964 1.833 RESID 157 (A): HA 4.310 4.310 4.048 0.262 RESID 157 (A): C 174.700 174.700 180.060 -5.360 RESID 157 (A): CA 55.000 55.000 55.077 -0.077 RESID 157 (A): CB 17.800 17.800 18.170 -0.370 RESID 157 (A): H 8.219 8.219 7.681 0.538 RESID 158 (Q): N 118.698 118.698 117.940 0.758 RESID 158 (Q): HA 4.140 4.140 4.089 0.051 RESID 158 (Q): C 175.200 175.200 178.512 -3.312 RESID 158 (Q): CA 59.000 59.000 58.568 0.432 RESID 158 (Q): CB 28.100 28.100 28.798 -0.698 RESID 158 (Q): H 7.887 7.887 7.586 0.301 RESID 159 (I): N 120.466 120.466 120.555 -0.089 RESID 159 (I): HA 3.650 3.650 3.713 -0.063 RESID 159 (I): C 176.900 176.900 178.255 -1.355 RESID 159 (I): CA 65.400 65.400 63.556 1.843 RESID 159 (I): CB 37.600 37.600 36.794 0.806 RESID 159 (I): H 8.033 8.033 7.820 0.213 RESID 160 (E): N 119.910 119.910 119.965 -0.055 RESID 160 (E): HA 3.770 3.770 3.864 -0.094 RESID 160 (E): C 175.300 175.300 179.172 -3.872 RESID 160 (E): CA 60.300 60.300 59.990 0.310 RESID 160 (E): CB 30.100 30.100 29.238 0.862 RESID 160 (E): H 8.900 8.900 8.906 -0.006 RESID 161 (N): N 118.514 118.514 117.932 0.582 RESID 161 (N): HA 4.470 4.470 4.406 0.064 RESID 161 (N): C 176.800 176.800 177.776 -0.976 RESID 161 (N): CA 56.500 56.500 55.872 0.628 RESID 161 (N): CB 38.100 38.100 38.012 0.088 RESID 161 (N): H 8.514 8.514 7.584 0.930 RESID 162 (Q): N 119.095 119.095 120.314 -1.219 RESID 162 (Q): HA 4.120 4.120 4.003 0.117 RESID 162 (Q): C 175.200 175.200 178.211 -3.011 RESID 162 (Q): CA 58.900 58.900 58.401 0.499 RESID 162 (Q): CB 28.900 28.900 28.215 0.685 RESID 162 (Q): H 7.955 7.955 7.811 0.144 RESID 163 (L): N 118.907 118.907 120.833 -1.926 RESID 163 (L): HA 4.010 4.010 3.816 0.194 RESID 163 (L): C 176.400 176.400 178.500 -2.100 RESID 163 (L): CA 57.800 57.800 58.980 -1.180 RESID 163 (L): CB 40.700 40.700 41.835 -1.135 RESID 163 (L): H 8.687 8.687 8.410 0.277 RESID 164 (K): N 120.683 120.683 118.808 1.875 RESID 164 (K): HA 4.000 4.000 3.838 0.162 RESID 164 (K): C 176.100 176.100 179.067 -2.967 RESID 164 (K): CA 60.000 60.000 59.886 0.114 RESID 164 (K): CB 32.300 32.300 32.200 0.100 RESID 164 (K): H 8.034 8.034 7.569 0.465 RESID 165 (V): N 119.207 119.207 119.706 -0.499 RESID 165 (V): HA 3.750 3.750 3.610 0.140 RESID 165 (V): C 175.900 175.900 178.149 -2.249 RESID 165 (V): CA 66.100 66.100 66.356 -0.256 RESID 165 (V): CB 31.700 31.700 31.113 0.587 RESID 165 (V): H 7.336 7.336 7.789 -0.453 RESID 166 (V): N 119.062 119.062 118.650 0.412 RESID 166 (V): HA 3.590 3.590 3.609 -0.019 RESID 166 (V): C 176.000 176.000 177.803 -1.803 RESID 166 (V): CA 66.600 66.600 66.482 0.118 RESID 166 (V): CB 31.500 31.500 30.988 0.512 RESID 166 (V): H 7.640 7.640 8.170 -0.530 RESID 167 (K): N 121.073 121.073 118.722 2.351 RESID 167 (K): HA 3.650 3.650 4.033 -0.383 RESID 167 (K): C 175.100 175.100 179.433 -4.333 RESID 167 (K): CA 60.600 60.600 59.126 1.474 RESID 167 (K): CB 33.000 33.000 32.514 0.486 RESID 167 (K): H 8.717 8.717 7.791 0.926 RESID 168 (E): N 119.578 119.578 120.593 -1.015 RESID 168 (E): HA 4.070 4.070 4.167 -0.097 RESID 168 (E): C 175.400 175.400 178.978 -3.578 RESID 168 (E): CA 59.100 59.100 58.850 0.250 RESID 168 (E): CB 29.200 29.200 29.284 -0.084 RESID 168 (E): H 8.366 8.366 8.025 0.341 RESID 169 (K): N 118.505 118.505 118.425 0.080 RESID 169 (K): HA 4.170 4.170 4.122 0.048 RESID 169 (K): C 177.100 177.100 177.885 -0.785 RESID 169 (K): CA 57.900 57.900 58.149 -0.249 RESID 169 (K): CB 32.100 32.100 31.934 0.166 RESID 169 (K): H 7.873 7.873 7.782 0.091 RESID 170 (Q): N 114.942 114.942 114.850 0.092 RESID 170 (Q): HA 4.180 4.180 4.760 -0.580 RESID 170 (Q): C 178.500 178.500 176.232 2.268 RESID 170 (Q): CA 55.300 55.300 55.898 -0.598 RESID 170 (Q): CB 27.600 27.600 29.349 -1.750 RESID 170 (Q): H 7.674 7.674 7.360 0.314 RESID 171 (N): N 116.214 116.214 116.479 -0.265 RESID 171 (N): HA 4.540 4.540 4.756 -0.216 RESID 171 (N): C 180.300 180.300 176.180 4.120 RESID 171 (N): CA 53.900 53.900 52.813 1.087 RESID 171 (N): CB 38.100 38.100 39.944 -1.845 RESID 171 (N): H 7.720 7.720 8.159 -0.439 RESID 172 (I): N 119.025 119.025 119.764 -0.739 RESID 172 (I): HA 4.240 4.240 3.772 0.468 RESID 172 (I): C 178.400 178.400 176.131 2.269 RESID 172 (I): CA 60.300 60.300 62.928 -2.628 RESID 172 (I): CB 38.400 38.400 37.404 0.996 RESID 172 (I): H 8.267 8.267 7.696 0.571 RESID 173 (E): N 124.603 124.603 115.296 9.307 RESID 173 (E): HA 4.260 4.260 3.905 0.355 RESID 173 (E): C 178.300 178.300 176.114 2.186 RESID 173 (E): CA 56.600 56.600 57.108 -0.508 RESID 173 (E): CB 30.200 30.200 28.218 1.982 RESID 173 (E): H 8.502 8.502 8.766 -0.264 RESID 174 (N): N 120.404 120.404 116.116 4.288 RESID 174 (N): HA 4.700 4.700 4.517 0.183 RESID 174 (N): C 178.800 178.800 176.304 2.496 RESID 174 (N): CA 53.400 53.400 54.318 -0.918 RESID 174 (N): CB 38.800 38.800 38.626 0.174 RESID 174 (N): H 8.546 8.546 8.378 0.168 RESID 175 (G): N 109.651 109.651 103.203 6.448 RESID 175 (G): C 179.500 179.500 174.259 5.241 RESID 175 (G): CA 45.700 45.700 44.800 0.900 RESID 175 (G): H 8.513 8.513 8.257 0.256 RESID 176 (G): N 108.998 108.998 108.362 0.636 RESID 176 (G): C 180.500 180.500 173.685 6.815 RESID 176 (G): CA 45.400 45.400 45.958 -0.558 RESID 176 (G): H 8.445 8.445 8.505 -0.060 RESID 177 (E): N 120.799 120.799 120.948 -0.149 RESID 177 (E): HA 4.270 4.270 3.830 0.440 RESID 177 (E): C 177.900 177.900 176.131 1.769 RESID 177 (E): CA 56.700 56.700 58.411 -1.711 RESID 177 (E): CB 30.200 30.200 29.182 1.018 RESID 177 (E): H 8.353 8.353 8.707 -0.354 RESID 178 (K): N 122.519 122.519 119.958 2.561 RESID 178 (K): HA 4.290 4.290 4.011 0.279 RESID 178 (K): C 177.900 177.900 175.391 2.509 RESID 178 (K): CA 56.500 56.500 56.934 -0.434 RESID 178 (K): CB 32.700 32.700 31.132 1.568 RESID 178 (K): H 8.390 8.390 8.231 0.159 RESID 179 (K): N 122.058 122.058 121.332 0.726 RESID 179 (K): HA 4.260 4.260 4.194 0.066 RESID 179 (K): C 178.300 178.300 177.184 1.116 RESID 179 (K): CA 56.500 56.500 56.486 0.014 RESID 179 (K): CB 32.700 32.700 33.146 -0.446 RESID 179 (K): H 8.295 8.295 8.218 0.077 RESID 180 (N): N 119.356 119.356 117.763 1.593 RESID 180 (N): HA 4.700 4.700 4.463 0.237 RESID 180 (N): C 179.700 179.700 175.873 3.827 RESID 180 (N): CA 53.200 53.200 53.428 -0.228 RESID 180 (N): CB 38.700 38.700 37.634 1.066 RESID 180 (N): H 8.424 8.424 8.801 -0.377 RESID 181 (N): N 119.561 119.561 117.358 2.203 RESID 181 (N): HA 4.690 4.690 4.543 0.147 RESID 181 (N): C 179.200 179.200 175.819 3.381 RESID 181 (N): CA 53.300 53.300 53.979 -0.679 RESID 181 (N): CB 38.700 38.700 38.629 0.071 RESID 181 (N): H 8.394 8.394 8.765 -0.371 RESID 182 (K): N 121.540 121.540 118.140 3.400 RESID 182 (K): HA 4.320 4.320 4.242 0.078 RESID 182 (K): C 177.900 177.900 176.480 1.420 RESID 182 (K): CA 56.500 56.500 56.533 -0.033 RESID 182 (K): CB 32.800 32.800 32.370 0.430 RESID 182 (K): H 8.304 8.304 8.068 0.236 RESID 183 (S): N 116.603 116.603 113.505 3.098 RESID 183 (S): HA 4.460 4.460 4.089 0.371 RESID 183 (S): C 180.300 180.300 174.180 6.120 RESID 183 (S): CA 58.700 58.700 59.303 -0.603 RESID 183 (S): CB 63.800 63.800 63.218 0.583 RESID 183 (S): H 8.257 8.257 7.664 0.593 RESID 184 (K): N 123.544 123.544 127.362 -3.818 RESID 184 (K): HA 4.330 4.330 4.297 0.033 RESID 184 (K): C 178.300 178.300 175.806 2.494 RESID 184 (K): CA 56.400 56.400 56.882 -0.482 RESID 184 (K): CB 33.000 33.000 33.210 -0.210 RESID 184 (K): H 8.309 8.309 8.507 -0.198 RESID 185 (K): N 122.892 122.892 117.748 5.144 RESID 185 (K): HA 4.280 4.280 4.533 -0.253 RESID 185 (K): C 178.300 178.300 176.528 1.772 RESID 185 (K): CA 56.300 56.300 55.909 0.391 RESID 185 (K): CB 33.200 33.200 32.267 0.933 RESID 185 (K): H 8.265 8.265 8.385 -0.120 RESID 186 (K): N 123.989 123.989 120.968 3.021 RESID 186 (K): HA 4.290 4.290 4.131 0.159 RESID 186 (K): C 179.100 179.100 176.510 2.590 RESID 186 (K): CA 56.400 56.400 57.472 -1.072 RESID 186 (K): CB 33.100 33.100 31.979 1.121 RESID 186 (K): H 8.357 8.357 8.203 0.154 N HA C CA CB H RESID 23 (I): -1.768 0.212 2.601 0.471 0.430 -0.364 RESID 24 (G): 3.846 ----- 7.057 0.703 ----- 0.352 RESID 25 (L): 3.564 0.329 0.250 0.247 0.552 0.443 RESID 26 (V): 6.837 -0.495 2.436 1.792 0.758 -0.084 RESID 27 (E): 2.972 0.190 1.023 -1.588 0.366 0.049 RESID 28 (R): 4.058 -0.138 0.261 1.668 -0.688 0.275 RESID 29 (T): 1.712 0.404 5.084 -2.296 2.037 -0.513 RESID 30 (N): 0.114 0.012 2.396 0.635 -0.066 0.128 RESID 31 (A): 2.634 0.048 -3.057 1.074 -0.174 0.764 RESID 32 (A): 1.775 0.065 -3.715 2.928 -1.373 0.614 RESID 33 (L): 4.253 0.241 -1.931 2.129 2.227 0.507 RESID 34 (E): 0.777 0.004 -2.620 0.624 -0.106 0.027 RESID 35 (S): 1.101 0.019 ----- -0.108 -0.242 -0.212 RESID 36 (S): 1.437 0.007 0.113 1.481 ----- -0.193 RESID 37 (S): -0.231 0.129 2.533 0.180 -0.491 0.174 RESID 38 (K): 3.261 0.094 -2.487 0.782 0.122 0.443 RESID 39 (D): -0.345 -0.083 -1.992 0.749 0.418 0.360 RESID 40 (L): 0.036 0.457 -2.504 0.104 -0.438 0.447 RESID 41 (K): 3.061 -0.219 -3.915 1.579 -0.020 0.666 RESID 42 (N): 0.472 -0.070 -0.474 1.732 -0.426 0.037 RESID 43 (K): 0.872 0.129 -3.100 0.648 0.708 -0.197 RESID 44 (I): 0.936 -0.142 -0.348 0.890 -1.349 1.134 RESID 45 (L): 0.564 0.292 -3.186 0.237 0.194 -0.591 RESID 46 (K): 2.374 -0.088 -3.039 1.082 -0.456 0.249 RESID 47 (I): 3.120 -0.020 -2.621 2.146 1.714 0.394 RESID 48 (K): 1.716 -0.146 -3.142 0.795 0.471 0.695 RESID 49 (K): 1.844 0.130 -4.090 0.255 0.397 0.883 RESID 50 (E): 1.838 0.076 -3.135 -0.261 0.018 0.909 RESID 51 (A): 2.067 0.195 -5.761 0.092 -0.511 0.239 RESID 52 (T): -0.083 0.298 -1.971 -0.973 0.395 0.913 RESID 53 (G): 1.582 ----- 4.700 0.024 ----- -0.496 RESID 54 (K): -1.039 0.067 1.217 1.306 1.357 0.169 RESID 55 (G): -1.003 ----- 6.178 0.045 ----- -0.172 RESID 56 (V): 0.073 -0.444 4.098 1.502 -1.151 0.242 RESID 57 (L): 3.234 -0.103 1.882 -0.297 -1.112 -0.170 RESID 58 (F): 0.979 -0.230 1.468 1.389 0.066 -0.430 RESID 59 (E): 0.562 0.044 1.680 -1.687 0.344 0.297 RESID 60 (A): 5.748 -0.255 -1.579 0.367 -0.875 0.236 RESID 61 (F): 0.829 0.588 5.334 -1.550 1.184 -0.538 RESID 62 (T): 1.921 0.085 5.463 0.198 -0.678 0.041 RESID 63 (G): 0.467 ----- 6.582 -0.044 ----- 0.182 RESID 64 (L): ----- -0.378 0.577 1.085 0.300 ----- RESID 65 (K): 1.183 0.126 0.812 0.225 2.302 -0.200 RESID 66 (T): 1.672 0.397 3.668 -3.054 1.480 -0.254 RESID 67 (G): 1.293 ----- 3.916 -0.891 ----- -0.276 RESID 68 (S): -1.345 0.164 4.170 -1.471 0.718 0.244 RESID 69 (K): 2.232 0.248 1.488 -1.037 0.121 0.872 RESID 70 (V): 8.346 0.473 2.861 -0.843 3.437 0.728 RESID 71 (T): 6.413 0.674 5.713 -1.891 2.117 0.128 RESID 72 (S): 0.903 0.073 3.704 -1.625 0.512 0.035 RESID 73 (G): 1.488 ----- 4.162 0.402 ----- -0.241 RESID 74 (G): -1.323 ----- 4.505 -1.677 ----- -0.134 RESID 75 (L): ----- 0.187 -2.017 0.636 0.369 ----- RESID 76 (A): -1.612 0.161 -5.397 0.139 -0.016 0.551 RESID 77 (L): 1.477 -0.140 -1.039 1.081 -0.532 -0.721 RESID 78 (R): -0.985 0.283 -2.675 0.138 0.753 -0.506 RESID 79 (E): -1.856 -0.171 -2.880 1.068 0.652 0.739 RESID 80 (A): -0.436 0.058 -3.725 -0.136 -0.038 0.045 RESID 81 (K): -2.183 -0.197 -2.727 2.328 1.363 0.407 RESID 82 (V): -2.672 -0.313 -0.686 2.565 -0.206 0.775 RESID 83 (Q): -0.038 0.035 -2.500 0.445 0.558 0.372 RESID 84 (A): -1.705 -0.354 -5.662 0.968 0.079 1.212 RESID 85 (I): 3.061 -0.169 -2.236 1.924 1.058 0.771 RESID 86 (V): 6.117 0.116 -4.012 0.252 1.057 1.093 RESID 87 (E): -0.205 0.117 -4.638 -0.545 -1.290 -0.362 RESID 88 (T): 4.769 0.185 0.933 1.315 -0.553 0.292 RESID 89 (G): -0.579 ----- 2.509 0.213 ----- -0.308 RESID 90 (K): -1.127 0.005 -3.193 1.205 -0.093 0.072 RESID 91 (F): 0.131 0.127 0.870 0.426 0.269 -0.453 RESID 92 (L): -2.165 -0.306 -1.251 -0.210 -1.419 -0.212 RESID 93 (K): 1.877 0.098 -2.095 -0.108 -0.467 0.178 RESID 94 (I): 1.534 0.089 -1.289 0.687 -1.119 -0.095 RESID 95 (I): 0.238 -0.097 0.618 -1.243 -2.170 0.121 RESID 96 (E): -1.468 -0.138 -0.616 0.060 0.879 -0.152 RESID 97 (E): 0.411 -0.202 -3.226 1.604 0.600 0.555 RESID 98 (E): -1.316 -0.228 -1.871 0.261 -0.753 1.092 RESID 99 (A): -0.352 -0.078 -4.253 0.432 -0.226 1.277 RESID 100 (L): -2.185 -0.202 -4.535 0.851 0.527 0.344 RESID 101 (K): 2.248 -0.127 -1.528 1.667 -0.173 -0.152 RESID 102 (L): -2.609 -0.044 -0.992 -0.751 1.343 -0.028 RESID 103 (K): 1.572 -0.100 -0.589 1.184 0.616 -0.231 RESID 104 (E): -1.109 0.326 -1.209 -0.718 0.738 0.214 RESID 105 (T): -0.413 0.220 2.176 -0.591 0.663 0.272 RESID 106 (G): -1.114 ----- 7.321 0.139 ----- 0.134 RESID 107 (N): -0.951 0.443 2.644 -1.587 1.855 0.545 RESID 108 (S): -7.065 0.112 2.183 -0.635 0.547 0.492 RESID 109 (G): -2.995 ----- 1.587 0.086 ----- -0.006 RESID 110 (Q): -0.940 0.044 -2.357 0.323 -0.029 -0.805 RESID 111 (F): -0.320 0.050 ----- 0.063 -0.969 -0.821 RESID 112 (L): -1.014 0.383 -2.931 -0.861 0.215 -0.337 RESID 113 (A): 0.708 0.305 -6.162 -0.116 -0.111 0.274 RESID 114 (M): -0.346 0.113 -0.761 3.056 2.891 0.378 RESID 115 (F): 0.752 0.090 0.470 -0.764 -0.450 -0.055 RESID 116 (D): 1.558 -0.176 -2.956 1.171 -1.040 0.441 RESID 117 (L): -0.355 0.113 -2.067 0.279 0.045 0.501 RESID 118 (M): 0.859 -0.095 -1.432 1.565 0.861 -0.047 RESID 119 (L): 2.192 -0.253 -1.957 1.450 -0.709 0.938 RESID 120 (E): 0.531 -0.184 -4.648 0.778 -0.037 0.045 RESID 121 (V): 3.397 -0.170 -0.938 0.517 -0.067 -0.044 RESID 122 (V): 3.065 -0.193 -1.016 3.017 -0.396 0.532 RESID 123 (E): 2.720 0.118 -3.584 0.914 -0.470 0.561 RESID 124 (S): 1.203 ----- 2.408 1.247 ----- -0.017 RESID 125 (L): -2.902 0.018 -2.756 -0.022 0.407 -0.104 RESID 126 (E): -0.722 -0.335 -3.504 0.947 -1.314 0.373 RESID 127 (D): 0.371 -0.032 0.548 -0.474 -0.206 -0.573 RESID 128 (V): -7.647 -0.170 5.205 -1.397 -0.165 -0.449 RESID 129 (G): -6.681 ----- 5.847 -0.164 ----- -0.266 RESID 130 (I): 1.538 -0.074 5.757 -0.066 -2.932 0.302 RESID 131 (I): 0.539 -0.244 1.512 1.403 0.079 -0.393 RESID 132 (G): 3.756 ----- 6.319 0.784 ----- 0.907 RESID 133 (L): 3.148 -0.635 -0.971 3.835 0.805 -0.421 RESID 134 (K): -3.298 -0.320 -0.588 1.190 -0.075 0.761 RESID 135 (A): -1.064 -0.107 -5.242 0.728 0.123 -0.312 RESID 136 (R): -0.465 -0.024 -2.413 0.440 -0.668 0.013 RESID 137 (V): -1.073 0.048 -1.756 0.754 -0.194 -0.131 RESID 138 (L): 2.965 0.077 -3.916 0.017 0.443 0.819 RESID 139 (E): 1.431 0.057 -3.122 -0.135 0.311 -0.083 RESID 140 (E): -1.336 0.116 -2.619 -1.066 0.571 0.234 RESID 141 (S): -1.332 0.045 2.777 -1.667 1.500 -0.243 RESID 142 (K): 2.212 0.042 -1.185 -0.163 -0.388 -0.583 RESID 143 (N): -2.200 0.024 4.515 -1.000 -0.583 -0.013 RESID 144 (N): -0.198 -0.135 ----- 0.479 -0.368 -0.314 RESID 145 (P): ----- 0.093 ----- -1.240 1.574 ----- RESID 146 (I): -1.844 -0.245 6.843 -3.743 -6.513 0.670 RESID 147 (N): -4.787 0.120 6.945 -1.419 -0.241 -0.669 RESID 148 (T): -7.732 -0.440 7.147 -1.700 2.875 -0.376 RESID 149 (A): -7.506 0.345 -3.068 0.711 -0.500 -0.701 RESID 150 (E): -1.412 -0.217 -4.539 1.062 -0.283 0.150 RESID 151 (R): -0.375 0.101 ----- -0.217 0.042 -0.509 RESID 152 (L): ----- -0.087 -2.806 0.248 0.649 0.232 RESID 153 (L): 0.381 -0.028 -3.254 -0.191 -1.226 1.169 RESID 154 (A): 3.163 0.185 -4.717 0.128 -0.007 0.193 RESID 155 (A): 1.025 0.259 -4.350 -0.007 -0.408 0.535 RESID 156 (K): -0.764 -0.170 -1.459 0.762 -0.843 0.972 RESID 157 (A): 1.833 0.262 -5.360 -0.077 -0.370 0.538 RESID 158 (Q): 0.758 0.051 -3.312 0.432 -0.698 0.301 RESID 159 (I): -0.089 -0.063 -1.355 1.843 0.806 0.213 RESID 160 (E): -0.055 -0.094 -3.872 0.310 0.862 -0.006 RESID 161 (N): 0.582 0.064 -0.976 0.628 0.088 0.930 RESID 162 (Q): -1.219 0.117 -3.011 0.499 0.685 0.144 RESID 163 (L): -1.926 0.194 -2.100 -1.180 -1.135 0.277 RESID 164 (K): 1.875 0.162 -2.967 0.114 0.100 0.465 RESID 165 (V): -0.499 0.140 -2.249 -0.256 0.587 -0.453 RESID 166 (V): 0.412 -0.019 -1.803 0.118 0.512 -0.530 RESID 167 (K): 2.351 -0.383 -4.333 1.474 0.486 0.926 RESID 168 (E): -1.015 -0.097 -3.578 0.250 -0.084 0.341 RESID 169 (K): 0.080 0.048 -0.785 -0.249 0.166 0.091 RESID 170 (Q): 0.092 -0.580 2.268 -0.598 -1.750 0.314 RESID 171 (N): -0.265 -0.216 4.120 1.087 -1.845 -0.439 RESID 172 (I): -0.739 0.468 2.269 -2.628 0.996 0.571 RESID 173 (E): 9.307 0.355 2.186 -0.508 1.982 -0.264 RESID 174 (N): 4.288 0.183 2.496 -0.918 0.174 0.168 RESID 175 (G): 6.448 ----- 5.241 0.900 ----- 0.256 RESID 176 (G): 0.636 ----- 6.815 -0.558 ----- -0.060 RESID 177 (E): -0.149 0.440 1.769 -1.711 1.018 -0.354 RESID 178 (K): 2.561 0.279 2.509 -0.434 1.568 0.159 RESID 179 (K): 0.726 0.066 1.116 0.014 -0.446 0.077 RESID 180 (N): 1.593 0.237 3.827 -0.228 1.066 -0.377 RESID 181 (N): 2.203 0.147 3.381 -0.679 0.071 -0.371 RESID 182 (K): 3.400 0.078 1.420 -0.033 0.430 0.236 RESID 183 (S): 3.098 0.371 6.120 -0.603 0.583 0.593 RESID 184 (K): -3.818 0.033 2.494 -0.482 -0.210 -0.198 RESID 185 (K): 5.144 -0.253 1.772 0.391 0.933 -0.120 RESID 186 (K): 3.021 0.159 2.590 -1.072 1.121 0.154 DATA CS_STAT_INFO N RMS: 2.728 ppm Count: 160 Average Difference: -0.607 +/- 2.668 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 169 Average Difference: -0.040 +/- 0.237 ppm DATA CS_STAT_INFO C RMS: 3.414 ppm Count: 160 Average Difference: 0.057 +/- 3.424 ppm DATA CS_STAT_INFO CA RMS: 1.169 ppm Count: 165 Average Difference: -0.201 +/- 1.155 ppm DATA CS_STAT_INFO CB RMS: 1.119 ppm Count: 149 Average Difference: -0.120 +/- 1.116 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 161 Average Difference: -0.146 +/- 0.464 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 22 (S): HA 4.320 4.320 4.567 -0.247 RESID 22 (S): C 178.300 178.300 173.337 4.963 RESID 22 (S): CA 58.200 58.200 59.050 -0.850 RESID 22 (S): CB 63.600 63.600 63.880 -0.280 RESID 23 (I): N 122.504 122.504 124.424 -1.920 RESID 23 (I): HA 4.170 4.170 4.147 0.023 RESID 23 (I): C 178.300 178.300 175.486 2.814 RESID 23 (I): CA 61.600 61.600 61.566 0.034 RESID 23 (I): CB 38.600 38.600 39.906 -1.306 RESID 23 (I): H 8.230 8.230 7.674 0.556 RESID 24 (G): N 112.967 112.967 114.912 -1.945 RESID 24 (G): C 180.700 180.700 174.552 6.148 RESID 24 (G): CA 45.300 45.300 46.294 -0.994 RESID 24 (G): H 8.480 8.480 8.916 -0.436 RESID 25 (L): N 121.844 121.844 120.665 1.179 RESID 25 (L): HA 4.270 4.270 4.161 0.109 RESID 25 (L): C 176.900 176.900 176.728 0.172 RESID 25 (L): CA 56.000 56.000 56.411 -0.411 RESID 25 (L): CB 42.400 42.400 42.206 0.194 RESID 25 (L): H 8.053 8.053 7.972 0.081 RESID 26 (V): N 120.966 120.966 109.915 11.051 RESID 26 (V): HA 3.940 3.940 4.280 -0.340 RESID 26 (V): C 178.300 178.300 174.618 3.682 RESID 26 (V): CA 63.300 63.300 60.266 3.034 RESID 26 (V): CB 32.400 32.400 34.788 -2.388 RESID 26 (V): H 8.164 8.164 7.605 0.559 RESID 27 (E): N 123.816 123.816 122.125 1.691 RESID 27 (E): HA 4.190 4.190 4.500 -0.310 RESID 27 (E): C 177.500 177.500 178.125 -0.625 RESID 27 (E): CA 57.500 57.500 56.845 0.655 RESID 27 (E): CB 30.000 30.000 30.334 -0.334 RESID 27 (E): H 8.468 8.468 8.750 -0.282 RESID 28 (R): N 121.551 121.551 120.363 1.188 RESID 28 (R): HA 4.300 4.300 4.387 -0.087 RESID 28 (R): C 177.300 177.300 176.602 0.698 RESID 28 (R): CA 57.100 57.100 57.229 -0.129 RESID 28 (R): CB 30.500 30.500 30.493 0.007 RESID 28 (R): H 8.362 8.362 8.496 -0.134 RESID 29 (T): N 115.659 115.659 112.034 3.625 RESID 29 (T): HA 4.230 4.230 4.454 -0.224 RESID 29 (T): C 180.200 180.200 173.263 6.937 RESID 29 (T): CA 63.000 63.000 61.657 1.343 RESID 29 (T): CB 69.600 69.600 70.812 -1.212 RESID 29 (T): H 8.116 8.116 7.605 0.511 RESID 30 (N): N 120.773 120.773 120.400 0.373 RESID 30 (N): HA 4.610 4.610 4.575 0.035 RESID 30 (N): C 178.800 178.800 176.515 2.285 RESID 30 (N): CA 54.000 54.000 52.806 1.194 RESID 30 (N): CB 38.500 38.500 38.614 -0.113 RESID 30 (N): H 8.645 8.645 8.708 -0.063 RESID 31 (A): N 125.415 125.415 123.684 1.731 RESID 31 (A): HA 4.180 4.180 4.053 0.127 RESID 31 (A): C 174.900 174.900 178.126 -3.226 RESID 31 (A): CA 55.100 55.100 54.347 0.753 RESID 31 (A): CB 18.500 18.500 18.193 0.307 RESID 31 (A): H 8.423 8.423 7.931 0.492 RESID 32 (A): N 122.070 122.070 119.552 2.518 RESID 32 (A): HA 4.220 4.220 3.996 0.224 RESID 32 (A): C 173.500 173.500 177.841 -4.341 RESID 32 (A): CA 55.000 55.000 52.917 2.083 RESID 32 (A): CB 17.900 17.900 19.177 -1.276 RESID 32 (A): H 8.201 8.201 8.037 0.164 RESID 33 (L): N 119.724 119.724 115.844 3.880 RESID 33 (L): HA 4.190 4.190 3.849 0.341 RESID 33 (L): C 175.400 175.400 177.408 -2.008 RESID 33 (L): CA 57.500 57.500 56.031 1.469 RESID 33 (L): CB 41.900 41.900 40.207 1.693 RESID 33 (L): H 8.320 8.320 8.335 -0.015 RESID 34 (E): N 121.272 121.272 119.146 2.126 RESID 34 (E): HA 3.980 3.980 3.851 0.129 RESID 34 (E): C 175.400 175.400 177.764 -2.364 RESID 34 (E): CA 60.000 60.000 59.761 0.239 RESID 34 (E): CB 29.400 29.400 29.708 -0.308 RESID 34 (E): H 8.505 8.505 8.379 0.126 RESID 35 (S): N 114.596 114.596 111.873 2.723 RESID 35 (S): HA 4.200 4.200 4.216 -0.016 RESID 35 (S): CA 61.800 61.800 61.026 0.774 RESID 35 (S): CB 62.600 62.600 62.304 0.296 RESID 35 (S): H 8.322 8.322 8.439 -0.117 RESID 36 (S): N 117.044 117.044 116.978 0.066 RESID 36 (S): HA 4.400 4.400 4.226 0.174 RESID 36 (S): C 177.000 177.000 176.483 0.517 RESID 36 (S): CA 62.400 62.400 61.547 0.853 RESID 36 (S): H 8.100 8.100 8.457 -0.357 RESID 37 (S): N 118.600 118.600 116.585 2.015 RESID 37 (S): HA 4.200 4.200 3.862 0.338 RESID 37 (S): C 178.800 178.800 175.634 3.166 RESID 37 (S): CA 61.700 61.700 60.886 0.814 RESID 37 (S): CB 62.400 62.400 63.052 -0.652 RESID 37 (S): H 8.488 8.488 7.700 0.788 RESID 38 (K): N 123.694 123.694 119.449 4.245 RESID 38 (K): HA 3.950 3.950 3.970 -0.020 RESID 38 (K): C 175.700 175.700 178.268 -2.568 RESID 38 (K): CA 60.000 60.000 58.686 1.314 RESID 38 (K): CB 32.100 32.100 31.908 0.192 RESID 38 (K): H 7.778 7.778 8.043 -0.265 RESID 39 (D): N 119.528 119.528 121.085 -1.557 RESID 39 (D): HA 4.430 4.430 4.250 0.180 RESID 39 (D): C 176.100 176.100 178.111 -2.011 RESID 39 (D): CA 57.300 57.300 57.161 0.139 RESID 39 (D): CB 41.000 41.000 40.268 0.732 RESID 39 (D): H 8.073 8.073 8.029 0.044 RESID 40 (L): N 120.811 120.811 121.089 -0.278 RESID 40 (L): HA 4.140 4.140 3.787 0.353 RESID 40 (L): C 176.400 176.400 178.221 -1.821 RESID 40 (L): CA 57.800 57.800 58.079 -0.279 RESID 40 (L): CB 40.700 40.700 41.673 -0.973 RESID 40 (L): H 7.913 7.913 7.178 0.735 RESID 41 (K): N 119.058 119.058 116.951 2.107 RESID 41 (K): HA 3.790 3.790 3.884 -0.094 RESID 41 (K): C 175.100 175.100 179.176 -4.076 RESID 41 (K): CA 60.500 60.500 59.253 1.247 RESID 41 (K): CB 32.000 32.000 31.862 0.138 RESID 41 (K): H 8.211 8.211 7.651 0.560 RESID 42 (N): N 117.136 117.136 115.223 1.913 RESID 42 (N): HA 4.510 4.510 4.497 0.013 RESID 42 (N): C 176.500 176.500 175.926 0.574 RESID 42 (N): CA 56.200 56.200 54.696 1.504 RESID 42 (N): CB 38.100 38.100 38.623 -0.523 RESID 42 (N): H 7.973 7.973 8.035 -0.062 RESID 43 (K): N 122.912 122.912 119.675 3.237 RESID 43 (K): HA 4.090 4.090 4.208 -0.118 RESID 43 (K): C 175.500 175.500 178.404 -2.904 RESID 43 (K): CA 59.700 59.700 57.871 1.829 RESID 43 (K): CB 32.500 32.500 32.875 -0.375 RESID 43 (K): H 8.381 8.381 7.559 0.822 RESID 44 (I): N 120.306 120.306 120.089 0.217 RESID 44 (I): HA 3.570 3.570 3.633 -0.063 RESID 44 (I): C 177.200 177.200 177.441 -0.241 RESID 44 (I): CA 64.900 64.900 64.695 0.205 RESID 44 (I): CB 36.500 36.500 37.438 -0.938 RESID 44 (I): H 8.677 8.677 7.812 0.865 RESID 45 (L): N 119.402 119.402 120.287 -0.885 RESID 45 (L): HA 4.000 4.000 3.810 0.190 RESID 45 (L): C 175.100 175.100 178.049 -2.949 RESID 45 (L): CA 58.300 58.300 58.182 0.118 RESID 45 (L): CB 41.400 41.400 41.463 -0.063 RESID 45 (L): H 7.693 7.693 7.610 0.083 RESID 46 (K): N 121.303 121.303 118.746 2.557 RESID 46 (K): HA 4.010 4.010 4.037 -0.027 RESID 46 (K): C 175.600 175.600 178.559 -2.959 RESID 46 (K): CA 60.100 60.100 59.225 0.875 RESID 46 (K): CB 32.300 32.300 32.746 -0.446 RESID 46 (K): H 7.788 7.788 8.244 -0.456 RESID 47 (I): N 122.699 122.699 119.177 3.522 RESID 47 (I): HA 3.740 3.740 3.697 0.043 RESID 47 (I): C 175.500 175.500 178.276 -2.776 RESID 47 (I): CA 65.300 65.300 63.979 1.321 RESID 47 (I): CB 38.500 38.500 36.908 1.591 RESID 47 (I): H 8.503 8.503 7.792 0.711 RESID 48 (K): N 121.252 121.252 118.500 2.752 RESID 48 (K): HA 3.950 3.950 4.111 -0.161 RESID 48 (K): C 175.600 175.600 178.760 -3.160 RESID 48 (K): CA 60.200 60.200 59.469 0.731 RESID 48 (K): CB 32.500 32.500 32.130 0.370 RESID 48 (K): H 8.570 8.570 7.930 0.640 RESID 49 (K): N 121.564 121.564 120.744 0.820 RESID 49 (K): HA 4.100 4.100 3.982 0.118 RESID 49 (K): C 174.700 174.700 178.713 -4.013 RESID 49 (K): CA 60.000 60.000 59.631 0.369 RESID 49 (K): CB 32.500 32.500 32.309 0.191 RESID 49 (K): H 8.409 8.409 8.249 0.160 RESID 50 (E): N 121.252 121.252 118.675 2.577 RESID 50 (E): HA 4.080 4.080 3.940 0.140 RESID 50 (E): C 175.400 175.400 178.954 -3.554 RESID 50 (E): CA 59.100 59.100 59.122 -0.022 RESID 50 (E): CB 29.200 29.200 28.731 0.469 RESID 50 (E): H 8.557 8.557 7.897 0.660 RESID 51 (A): N 121.972 121.972 121.473 0.499 RESID 51 (A): HA 4.240 4.240 3.990 0.250 RESID 51 (A): C 174.200 174.200 180.385 -6.185 RESID 51 (A): CA 55.000 55.000 54.931 0.069 RESID 51 (A): CB 18.000 18.000 18.326 -0.326 RESID 51 (A): H 8.239 8.239 7.735 0.504 RESID 52 (T): N 115.980 115.980 116.821 -0.841 RESID 52 (T): HA 4.550 4.550 4.035 0.515 RESID 52 (T): C 175.600 175.600 177.316 -1.716 RESID 52 (T): CA 66.000 66.000 66.398 -0.398 RESID 52 (T): CB 69.100 69.100 68.935 0.165 RESID 52 (T): H 8.881 8.881 7.957 0.924 RESID 53 (G): N 111.090 111.090 108.192 2.898 RESID 53 (G): C 179.900 179.900 174.402 5.498 RESID 53 (G): CA 46.700 46.700 45.796 0.904 RESID 53 (G): H 8.126 8.126 8.791 -0.665 RESID 54 (K): N 119.314 119.314 120.382 -1.068 RESID 54 (K): HA 4.420 4.420 4.386 0.034 RESID 54 (K): C 178.100 178.100 176.411 1.689 RESID 54 (K): CA 56.300 56.300 55.355 0.945 RESID 54 (K): CB 33.100 33.100 32.686 0.414 RESID 54 (K): H 7.472 7.472 7.469 0.003 RESID 55 (G): N 106.781 106.781 107.749 -0.968 RESID 55 (G): C 180.500 180.500 174.064 6.436 RESID 55 (G): CA 45.400 45.400 45.365 0.035 RESID 55 (G): H 7.823 7.823 7.889 -0.066 RESID 56 (V): N 120.628 120.628 120.812 -0.184 RESID 56 (V): HA 3.680 3.680 3.963 -0.283 RESID 56 (V): C 179.600 179.600 176.210 3.390 RESID 56 (V): CA 63.300 63.300 62.335 0.965 RESID 56 (V): CB 31.700 31.700 32.680 -0.980 RESID 56 (V): H 7.673 7.673 7.284 0.389 RESID 57 (L): N 127.895 127.895 127.242 0.653 RESID 57 (L): HA 4.570 4.570 3.753 0.817 RESID 57 (L): C 178.100 178.100 178.246 -0.146 RESID 57 (L): CA 53.600 53.600 55.083 -1.483 RESID 57 (L): CB 42.500 42.500 41.852 0.648 RESID 57 (L): H 8.155 8.155 8.244 -0.089 RESID 58 (F): N 122.287 122.287 121.914 0.373 RESID 58 (F): HA 4.250 4.250 4.126 0.124 RESID 58 (F): C 178.000 178.000 177.515 0.485 RESID 58 (F): CA 60.100 60.100 59.738 0.362 RESID 58 (F): CB 39.200 39.200 37.650 1.550 RESID 58 (F): H 8.538 8.538 7.701 0.837 RESID 59 (E): N 120.158 120.158 117.857 2.301 RESID 59 (E): HA 4.220 4.220 4.152 0.068 RESID 59 (E): C 178.600 178.600 177.112 1.488 RESID 59 (E): CA 57.000 57.000 56.813 0.187 RESID 59 (E): CB 30.000 30.000 28.413 1.587 RESID 59 (E): H 8.702 8.702 8.729 -0.027 RESID 60 (A): N 123.507 123.507 121.526 1.981 RESID 60 (A): HA 4.250 4.250 4.015 0.235 RESID 60 (A): C 177.000 177.000 177.699 -0.699 RESID 60 (A): CA 52.700 52.700 53.719 -1.019 RESID 60 (A): CB 19.100 19.100 18.680 0.420 RESID 60 (A): H 8.082 8.082 7.089 0.993 RESID 61 (F): N 117.838 117.838 118.676 -0.838 RESID 61 (F): HA 4.650 4.650 4.313 0.337 RESID 61 (F): C 178.700 178.700 176.472 2.228 RESID 61 (F): CA 58.000 58.000 58.762 -0.762 RESID 61 (F): CB 39.400 39.400 38.954 0.446 RESID 61 (F): H 8.020 8.020 7.018 1.002 RESID 62 (T): N 113.512 113.512 114.936 -1.424 RESID 62 (T): HA 4.330 4.330 4.163 0.167 RESID 62 (T): C 179.600 179.600 175.241 4.359 RESID 62 (T): CA 61.800 61.800 64.866 -3.066 RESID 62 (T): CB 70.000 70.000 68.623 1.377 RESID 62 (T): H 7.897 7.897 8.651 -0.754 RESID 63 (G): N 111.512 111.512 114.904 -3.392 RESID 63 (G): C 180.400 180.400 174.177 6.223 RESID 63 (G): CA 45.500 45.500 45.611 -0.112 RESID 63 (G): H 8.467 8.467 8.503 -0.036 RESID 64 (L): HA 4.320 4.320 4.603 -0.283 RESID 64 (L): C 177.900 177.900 176.297 1.603 RESID 64 (L): CA 55.300 55.300 55.372 -0.072 RESID 64 (L): CB 42.400 42.400 42.163 0.237 RESID 65 (K): N 121.435 121.435 116.692 4.743 RESID 65 (K): HA 4.380 4.380 4.109 0.271 RESID 65 (K): C 177.900 177.900 176.937 0.963 RESID 65 (K): CA 56.500 56.500 56.817 -0.317 RESID 65 (K): CB 32.700 32.700 29.455 3.245 RESID 65 (K): H 8.349 8.349 8.163 0.186 RESID 66 (T): N 114.569 114.569 113.152 1.417 RESID 66 (T): HA 4.280 4.280 4.018 0.262 RESID 66 (T): C 179.700 179.700 175.885 3.815 RESID 66 (T): CA 62.300 62.300 66.254 -3.954 RESID 66 (T): CB 69.900 69.900 68.501 1.399 RESID 66 (T): H 8.030 8.030 8.673 -0.643 RESID 67 (G): N 110.147 110.147 108.527 1.620 RESID 67 (G): C 180.400 180.400 176.015 4.385 RESID 67 (G): CA 45.600 45.600 46.997 -1.397 RESID 67 (G): H 7.927 7.927 8.112 -0.185 RESID 68 (S): N 115.744 115.744 113.614 2.130 RESID 68 (S): HA 4.440 4.440 4.555 -0.115 RESID 68 (S): C 180.100 180.100 174.253 5.847 RESID 68 (S): CA 58.700 58.700 58.251 0.449 RESID 68 (S): CB 63.900 63.900 63.614 0.287 RESID 68 (S): H 8.163 8.163 7.699 0.464 RESID 69 (K): N 123.051 123.051 123.416 -0.365 RESID 69 (K): HA 4.370 4.370 4.616 -0.246 RESID 69 (K): C 178.200 178.200 175.798 2.402 RESID 69 (K): CA 56.300 56.300 54.289 2.010 RESID 69 (K): CB 33.000 33.000 32.396 0.604 RESID 69 (K): H 8.420 8.420 8.169 0.251 RESID 70 (V): N 121.188 121.188 120.243 0.945 RESID 70 (V): HA 4.170 4.170 3.750 0.420 RESID 70 (V): C 178.300 178.300 176.457 1.843 RESID 70 (V): CA 62.400 62.400 65.555 -3.155 RESID 70 (V): CB 32.700 32.700 31.836 0.864 RESID 70 (V): H 8.172 8.172 8.250 -0.078 RESID 71 (T): N 117.844 117.844 112.714 5.130 RESID 71 (T): HA 4.430 4.430 3.784 0.646 RESID 71 (T): C 180.000 180.000 175.666 4.334 RESID 71 (T): CA 61.800 61.800 65.114 -3.314 RESID 71 (T): CB 69.900 69.900 67.184 2.716 RESID 71 (T): H 8.245 8.245 8.115 0.130 RESID 72 (S): N 118.082 118.082 117.784 0.298 RESID 72 (S): HA 4.470 4.470 4.108 0.362 RESID 72 (S): C 179.700 179.700 176.779 2.921 RESID 72 (S): CA 58.900 58.900 60.927 -2.027 RESID 72 (S): CB 63.900 63.900 63.088 0.812 RESID 72 (S): H 8.371 8.371 8.369 0.002 RESID 73 (G): N 110.521 110.521 108.592 1.929 RESID 73 (G): C 179.900 179.900 174.427 5.473 RESID 73 (G): CA 45.900 45.900 45.533 0.367 RESID 73 (G): H 8.491 8.491 7.650 0.841 RESID 74 (G): N 108.714 108.714 108.486 0.228 RESID 74 (G): C 180.500 180.500 175.407 5.093 RESID 74 (G): CA 45.400 45.400 44.841 0.559 RESID 74 (G): H 8.280 8.280 7.726 0.554 RESID 75 (L): HA 4.280 4.280 4.074 0.206 RESID 75 (L): C 176.800 176.800 179.023 -2.223 RESID 75 (L): CA 58.100 58.100 57.417 0.683 RESID 75 (L): CB 41.800 41.800 40.944 0.856 RESID 76 (A): N 119.596 119.596 122.506 -2.910 RESID 76 (A): HA 4.210 4.210 3.949 0.261 RESID 76 (A): C 174.200 174.200 179.564 -5.364 RESID 76 (A): CA 55.000 55.000 54.719 0.281 RESID 76 (A): CB 18.500 18.500 18.409 0.091 RESID 76 (A): H 8.335 8.335 7.858 0.477 RESID 77 (L): N 119.937 119.937 120.046 -0.109 RESID 77 (L): HA 4.030 4.030 3.944 0.086 RESID 77 (L): C 177.100 177.100 179.121 -2.021 RESID 77 (L): CA 57.800 57.800 57.990 -0.190 RESID 77 (L): CB 41.500 41.500 41.950 -0.451 RESID 77 (L): H 7.672 7.672 7.824 -0.152 RESID 78 (R): N 119.483 119.483 119.380 0.103 RESID 78 (R): HA 4.270 4.270 3.874 0.396 RESID 78 (R): C 175.900 175.900 178.777 -2.877 RESID 78 (R): CA 59.900 59.900 59.225 0.675 RESID 78 (R): CB 31.000 31.000 29.767 1.233 RESID 78 (R): H 7.530 7.530 7.786 -0.256 RESID 79 (E): N 116.785 116.785 119.418 -2.633 RESID 79 (E): HA 3.930 3.930 4.068 -0.138 RESID 79 (E): C 175.600 175.600 178.116 -2.516 RESID 79 (E): CA 59.800 59.800 59.087 0.713 RESID 79 (E): CB 29.900 29.900 29.610 0.290 RESID 79 (E): H 8.658 8.658 8.173 0.485 RESID 80 (A): N 122.085 122.085 121.513 0.572 RESID 80 (A): HA 4.180 4.180 4.106 0.074 RESID 80 (A): C 175.400 175.400 179.501 -4.101 RESID 80 (A): CA 55.000 55.000 55.087 -0.087 RESID 80 (A): CB 18.300 18.300 18.326 -0.027 RESID 80 (A): H 7.815 7.815 8.357 -0.542 RESID 81 (K): N 116.005 116.005 117.024 -1.019 RESID 81 (K): HA 3.840 3.840 4.025 -0.185 RESID 81 (K): C 176.000 176.000 178.543 -2.543 RESID 81 (K): CA 61.400 61.400 59.165 2.235 RESID 81 (K): CB 33.600 33.600 32.399 1.201 RESID 81 (K): H 8.123 8.123 7.623 0.500 RESID 82 (V): N 116.948 116.948 120.190 -3.242 RESID 82 (V): HA 3.430 3.430 3.757 -0.327 RESID 82 (V): C 177.000 177.000 177.757 -0.757 RESID 82 (V): CA 68.400 68.400 65.730 2.670 RESID 82 (V): CB 31.500 31.500 31.893 -0.393 RESID 82 (V): H 8.069 8.069 7.484 0.585 RESID 83 (Q): N 118.325 118.325 117.910 0.415 RESID 83 (Q): HA 3.960 3.960 3.929 0.031 RESID 83 (Q): C 175.800 175.800 178.192 -2.392 RESID 83 (Q): CA 59.200 59.200 58.250 0.950 RESID 83 (Q): CB 28.500 28.500 28.170 0.330 RESID 83 (Q): H 8.398 8.398 8.007 0.391 RESID 84 (A): N 120.436 120.436 122.805 -2.369 RESID 84 (A): HA 3.750 3.750 4.056 -0.306 RESID 84 (A): C 174.100 174.100 179.902 -5.802 RESID 84 (A): CA 55.400 55.400 55.295 0.105 RESID 84 (A): CB 18.500 18.500 17.850 0.650 RESID 84 (A): H 8.527 8.527 7.664 0.863 RESID 85 (I): N 122.678 122.678 119.973 2.705 RESID 85 (I): HA 3.450 3.450 3.692 -0.242 RESID 85 (I): C 176.100 176.100 178.320 -2.220 RESID 85 (I): CA 66.700 66.700 64.557 2.143 RESID 85 (I): CB 38.400 38.400 37.465 0.935 RESID 85 (I): H 8.470 8.470 7.585 0.885 RESID 86 (V): N 124.347 124.347 116.958 7.389 RESID 86 (V): HA 3.680 3.680 3.653 0.027 RESID 86 (V): C 174.500 174.500 178.067 -3.567 RESID 86 (V): CA 66.900 66.900 65.903 0.998 RESID 86 (V): CB 31.600 31.600 30.477 1.123 RESID 86 (V): H 8.801 8.801 7.503 1.298 RESID 87 (E): N 117.844 117.844 116.230 1.614 RESID 87 (E): HA 4.250 4.250 4.419 -0.169 RESID 87 (E): C 174.500 174.500 178.689 -4.189 RESID 87 (E): CA 58.700 58.700 58.463 0.237 RESID 87 (E): CB 28.300 28.300 29.542 -1.242 RESID 87 (E): H 8.242 8.242 8.576 -0.334 RESID 88 (T): N 118.937 118.937 113.744 5.193 RESID 88 (T): HA 4.300 4.300 4.180 0.120 RESID 88 (T): C 177.800 177.800 176.788 1.012 RESID 88 (T): CA 67.600 67.600 65.522 2.078 RESID 88 (T): CB 67.800 67.800 68.320 -0.520 RESID 88 (T): H 8.301 8.301 8.026 0.275 RESID 89 (G): N 109.651 109.651 109.222 0.429 RESID 89 (G): C 178.500 178.500 176.010 2.490 RESID 89 (G): CA 47.500 47.500 46.263 1.237 RESID 89 (G): H 8.510 8.510 8.442 0.068 RESID 90 (K): N 120.353 120.353 123.124 -2.771 RESID 90 (K): HA 4.090 4.090 4.107 -0.017 RESID 90 (K): C 175.400 175.400 178.231 -2.831 RESID 90 (K): CA 60.000 60.000 58.664 1.335 RESID 90 (K): CB 32.300 32.300 32.474 -0.174 RESID 90 (K): H 7.357 7.357 7.381 -0.024 RESID 91 (F): N 120.335 120.335 119.082 1.253 RESID 91 (F): HA 4.420 4.420 4.329 0.091 RESID 91 (F): C 177.900 177.900 176.959 0.941 RESID 91 (F): CA 60.900 60.900 60.279 0.621 RESID 91 (F): CB 39.900 39.900 39.511 0.389 RESID 91 (F): H 7.322 7.322 7.576 -0.254 RESID 92 (L): N 118.312 118.312 120.934 -2.622 RESID 92 (L): HA 3.720 3.720 3.916 -0.196 RESID 92 (L): C 176.300 176.300 177.929 -1.629 RESID 92 (L): CA 57.700 57.700 58.592 -0.892 RESID 92 (L): CB 40.400 40.400 41.898 -1.498 RESID 92 (L): H 8.477 8.477 7.945 0.532 RESID 93 (K): N 118.505 118.505 117.615 0.890 RESID 93 (K): HA 4.100 4.100 4.043 0.057 RESID 93 (K): C 176.400 176.400 178.645 -2.245 RESID 93 (K): CA 58.800 58.800 59.035 -0.235 RESID 93 (K): CB 31.800 31.800 32.202 -0.402 RESID 93 (K): H 7.548 7.548 7.568 -0.020 RESID 94 (I): N 121.209 121.209 119.851 1.358 RESID 94 (I): HA 3.810 3.810 3.718 0.092 RESID 94 (I): C 176.300 176.300 177.500 -1.200 RESID 94 (I): CA 64.500 64.500 64.074 0.426 RESID 94 (I): CB 36.900 36.900 37.988 -1.088 RESID 94 (I): H 7.177 7.177 7.022 0.155 RESID 95 (I): N 119.493 119.493 119.385 0.108 RESID 95 (I): HA 3.460 3.460 3.377 0.083 RESID 95 (I): C 177.900 177.900 177.645 0.255 RESID 95 (I): CA 63.500 63.500 65.476 -1.976 RESID 95 (I): CB 35.200 35.200 37.520 -2.320 RESID 95 (I): H 7.468 7.468 7.338 0.130 RESID 96 (E): N 118.928 118.928 120.407 -1.479 RESID 96 (E): HA 3.800 3.800 3.830 -0.030 RESID 96 (E): C 177.800 177.800 178.676 -0.876 RESID 96 (E): CA 59.600 59.600 60.097 -0.498 RESID 96 (E): CB 30.200 30.200 29.210 0.990 RESID 96 (E): H 7.665 7.665 7.884 -0.219 RESID 97 (E): N 117.358 117.358 117.322 0.036 RESID 97 (E): HA 3.910 3.910 4.096 -0.186 RESID 97 (E): C 174.400 174.400 178.709 -4.309 RESID 97 (E): CA 59.700 59.700 58.513 1.187 RESID 97 (E): CB 29.900 29.900 29.464 0.436 RESID 97 (E): H 8.153 8.153 7.832 0.321 RESID 98 (E): N 117.859 117.859 119.818 -1.959 RESID 98 (E): HA 4.010 4.010 4.243 -0.233 RESID 98 (E): C 175.800 175.800 178.132 -2.332 RESID 98 (E): CA 58.500 58.500 57.942 0.558 RESID 98 (E): CB 29.200 29.200 30.015 -0.815 RESID 98 (E): H 8.635 8.635 8.030 0.605 RESID 99 (A): N 122.185 122.185 123.095 -0.910 RESID 99 (A): HA 4.010 4.010 3.922 0.088 RESID 99 (A): C 175.100 175.100 180.342 -5.242 RESID 99 (A): CA 55.900 55.900 55.118 0.782 RESID 99 (A): CB 18.500 18.500 18.448 0.052 RESID 99 (A): H 8.863 8.863 8.393 0.470 RESID 100 (L): N 115.150 115.150 118.809 -3.659 RESID 100 (L): HA 4.030 4.030 4.130 -0.100 RESID 100 (L): C 173.900 173.900 178.762 -4.862 RESID 100 (L): CA 57.700 57.700 57.674 0.026 RESID 100 (L): CB 41.500 41.500 41.939 -0.439 RESID 100 (L): H 8.108 8.108 7.975 0.133 RESID 101 (K): N 119.647 119.647 118.646 1.001 RESID 101 (K): HA 4.130 4.130 4.098 0.032 RESID 101 (K): C 176.200 176.200 177.388 -1.188 RESID 101 (K): CA 59.200 59.200 58.259 0.941 RESID 101 (K): CB 32.800 32.800 31.865 0.935 RESID 101 (K): H 7.636 7.636 7.592 0.044 RESID 102 (L): N 117.240 117.240 118.193 -0.953 RESID 102 (L): HA 4.470 4.470 4.498 -0.028 RESID 102 (L): C 176.500 176.500 177.644 -1.144 RESID 102 (L): CA 54.300 54.300 54.795 -0.495 RESID 102 (L): CB 43.500 43.500 41.617 1.883 RESID 102 (L): H 7.446 7.446 7.617 -0.171 RESID 103 (K): N 122.129 122.129 120.955 1.174 RESID 103 (K): HA 4.010 4.010 4.139 -0.129 RESID 103 (K): C 177.100 177.100 178.101 -1.001 RESID 103 (K): CA 60.600 60.600 59.683 0.917 RESID 103 (K): CB 32.900 32.900 32.480 0.421 RESID 103 (K): H 7.610 7.610 8.017 -0.407 RESID 104 (E): N 115.818 115.818 118.001 -2.183 RESID 104 (E): HA 4.510 4.510 4.124 0.386 RESID 104 (E): C 177.000 177.000 178.198 -1.198 RESID 104 (E): CA 57.700 57.700 58.831 -1.131 RESID 104 (E): CB 30.200 30.200 29.273 0.928 RESID 104 (E): H 8.715 8.715 8.477 0.238 RESID 105 (T): N 108.241 108.241 109.680 -1.439 RESID 105 (T): HA 4.500 4.500 4.302 0.198 RESID 105 (T): C 178.700 178.700 176.536 2.164 RESID 105 (T): CA 62.100 62.100 62.418 -0.318 RESID 105 (T): CB 70.500 70.500 70.045 0.455 RESID 105 (T): H 7.742 7.742 7.870 -0.128 RESID 106 (G): N 111.035 111.035 112.379 -1.344 RESID 106 (G): C 181.400 181.400 174.012 7.388 RESID 106 (G): CA 45.700 45.700 45.776 -0.076 RESID 106 (G): H 8.763 8.763 8.610 0.153 RESID 107 (N): N 119.034 119.034 119.653 -0.619 RESID 107 (N): HA 5.140 5.140 4.677 0.463 RESID 107 (N): C 179.200 179.200 176.995 2.205 RESID 107 (N): CA 51.500 51.500 52.373 -0.873 RESID 107 (N): CB 40.500 40.500 38.567 1.933 RESID 107 (N): H 8.335 8.335 7.724 0.611 RESID 108 (S): N 116.036 116.036 123.786 -7.750 RESID 108 (S): HA 4.470 4.470 4.242 0.228 RESID 108 (S): C 178.600 178.600 176.571 2.029 RESID 108 (S): CA 61.600 61.600 62.204 -0.604 RESID 108 (S): CB 63.200 63.200 62.868 0.332 RESID 108 (S): H 8.764 8.764 8.435 0.329 RESID 109 (G): N 107.511 107.511 109.894 -2.383 RESID 109 (G): C 177.800 177.800 176.063 1.737 RESID 109 (G): CA 47.200 47.200 47.236 -0.036 RESID 109 (G): H 8.506 8.506 8.261 0.245 RESID 110 (Q): N 121.225 121.225 122.184 -0.959 RESID 110 (Q): HA 4.080 4.080 4.088 -0.008 RESID 110 (Q): C 176.100 176.100 178.400 -2.300 RESID 110 (Q): CA 58.500 58.500 58.147 0.353 RESID 110 (Q): CB 28.300 28.300 28.361 -0.062 RESID 110 (Q): H 7.829 7.829 7.760 0.069 RESID 111 (F): N 118.777 118.777 119.616 -0.839 RESID 111 (F): HA 4.350 4.350 4.225 0.125 RESID 111 (F): CA 61.800 61.800 62.252 -0.452 RESID 111 (F): CB 38.000 38.000 39.068 -1.068 RESID 111 (F): H 7.113 7.113 8.120 -1.007 RESID 112 (L): N 121.001 121.001 120.430 0.571 RESID 112 (L): HA 4.290 4.290 3.887 0.403 RESID 112 (L): C 175.200 175.200 178.868 -3.668 RESID 112 (L): CA 58.200 58.200 58.538 -0.338 RESID 112 (L): CB 41.900 41.900 41.563 0.337 RESID 112 (L): H 8.348 8.348 8.898 -0.550 RESID 113 (A): N 120.650 120.650 120.985 -0.335 RESID 113 (A): HA 4.280 4.280 4.015 0.265 RESID 113 (A): C 173.200 173.200 179.408 -6.208 RESID 113 (A): CA 55.000 55.000 54.931 0.069 RESID 113 (A): CB 18.300 18.300 18.423 -0.123 RESID 113 (A): H 7.832 7.832 7.639 0.193 RESID 114 (M): N 118.322 118.322 118.578 -0.256 RESID 114 (M): HA 4.300 4.300 4.100 0.200 RESID 114 (M): C 177.200 177.200 177.781 -0.581 RESID 114 (M): CA 60.300 60.300 58.935 1.365 RESID 114 (M): CB 34.400 34.400 32.578 1.822 RESID 114 (M): H 7.857 7.857 7.416 0.441 RESID 115 (F): N 121.178 121.178 120.445 0.733 RESID 115 (F): HA 4.160 4.160 4.068 0.092 RESID 115 (F): C 178.100 178.100 177.405 0.695 RESID 115 (F): CA 61.600 61.600 62.000 -0.400 RESID 115 (F): CB 38.600 38.600 38.937 -0.337 RESID 115 (F): H 8.490 8.490 8.456 0.034 RESID 116 (D): N 119.505 119.505 118.198 1.307 RESID 116 (D): HA 4.210 4.210 4.363 -0.153 RESID 116 (D): C 175.200 175.200 178.353 -3.153 RESID 116 (D): CA 57.700 57.700 56.353 1.347 RESID 116 (D): CB 40.100 40.100 40.959 -0.859 RESID 116 (D): H 8.412 8.412 7.956 0.456 RESID 117 (L): N 120.546 120.546 121.702 -1.156 RESID 117 (L): HA 4.200 4.200 4.209 -0.009 RESID 117 (L): C 175.800 175.800 178.104 -2.304 RESID 117 (L): CA 57.800 57.800 57.212 0.588 RESID 117 (L): CB 42.200 42.200 42.404 -0.204 RESID 117 (L): H 7.696 7.696 7.251 0.445 RESID 118 (M): N 118.941 118.941 118.243 0.698 RESID 118 (M): HA 4.000 4.000 4.070 -0.070 RESID 118 (M): C 177.000 177.000 178.484 -1.484 RESID 118 (M): CA 60.400 60.400 59.002 1.398 RESID 118 (M): CB 33.400 33.400 32.520 0.880 RESID 118 (M): H 8.158 8.158 8.189 -0.031 RESID 119 (L): N 118.854 118.854 116.361 2.493 RESID 119 (L): HA 3.770 3.770 4.026 -0.256 RESID 119 (L): C 176.000 176.000 177.839 -1.839 RESID 119 (L): CA 57.600 57.600 56.372 1.228 RESID 119 (L): CB 40.900 40.900 41.454 -0.554 RESID 119 (L): H 8.329 8.329 7.398 0.931 RESID 120 (E): N 119.980 119.980 120.031 -0.051 RESID 120 (E): HA 4.060 4.060 3.999 0.061 RESID 120 (E): C 174.400 174.400 179.323 -4.923 RESID 120 (E): CA 59.500 59.500 59.218 0.282 RESID 120 (E): CB 29.500 29.500 29.867 -0.367 RESID 120 (E): H 7.829 7.829 7.916 -0.087 RESID 121 (V): N 119.691 119.691 116.395 3.296 RESID 121 (V): HA 3.560 3.560 3.722 -0.162 RESID 121 (V): C 176.500 176.500 177.534 -1.034 RESID 121 (V): CA 66.700 66.700 66.090 0.610 RESID 121 (V): CB 30.900 30.900 30.764 0.136 RESID 121 (V): H 7.839 7.839 7.912 -0.073 RESID 122 (V): N 118.770 118.770 113.128 5.642 RESID 122 (V): HA 3.670 3.670 4.024 -0.354 RESID 122 (V): C 175.600 175.600 176.885 -1.285 RESID 122 (V): CA 66.700 66.700 63.779 2.921 RESID 122 (V): CB 31.300 31.300 30.730 0.570 RESID 122 (V): H 8.232 8.232 7.567 0.665 RESID 123 (E): N 122.341 122.341 119.096 3.245 RESID 123 (E): HA 4.270 4.270 4.221 0.049 RESID 123 (E): C 175.000 175.000 178.902 -3.902 RESID 123 (E): CA 59.700 59.700 58.093 1.607 RESID 123 (E): CB 29.600 29.600 29.762 -0.161 RESID 123 (E): H 8.528 8.528 7.840 0.688 RESID 124 (S): N 117.898 117.898 116.217 1.681 RESID 124 (S): C 178.600 178.600 176.044 2.556 RESID 124 (S): CA 62.500 62.500 60.143 2.357 RESID 124 (S): H 7.972 7.972 7.622 0.350 RESID 125 (L): N 118.743 118.743 121.658 -2.915 RESID 125 (L): HA 4.040 4.040 4.159 -0.119 RESID 125 (L): C 175.700 175.700 178.939 -3.239 RESID 125 (L): CA 56.300 56.300 56.729 -0.429 RESID 125 (L): CB 40.900 40.900 40.984 -0.084 RESID 125 (L): H 7.502 7.502 8.010 -0.508 RESID 126 (E): N 120.422 120.422 120.912 -0.490 RESID 126 (E): HA 3.910 3.910 4.240 -0.330 RESID 126 (E): C 174.900 174.900 178.332 -3.432 RESID 126 (E): CA 59.500 59.500 58.526 0.974 RESID 126 (E): CB 27.800 27.800 29.465 -1.665 RESID 126 (E): H 8.044 8.044 7.643 0.401 RESID 127 (D): N 119.062 119.062 118.441 0.621 RESID 127 (D): HA 4.420 4.420 4.251 0.169 RESID 127 (D): C 177.500 177.500 177.484 0.016 RESID 127 (D): CA 56.400 56.400 55.998 0.403 RESID 127 (D): CB 40.900 40.900 40.468 0.432 RESID 127 (D): H 7.633 7.633 8.476 -0.843 RESID 128 (V): N 107.545 107.545 113.094 -5.549 RESID 128 (V): HA 4.080 4.080 4.483 -0.403 RESID 128 (V): C 180.900 180.900 176.778 4.122 RESID 128 (V): CA 59.200 59.200 61.201 -2.001 RESID 128 (V): CB 30.500 30.500 30.471 0.029 RESID 128 (V): H 7.100 7.100 7.329 -0.229 RESID 129 (G): N 102.870 102.870 109.815 -6.945 RESID 129 (G): C 180.100 180.100 173.860 6.240 RESID 129 (G): CA 46.100 46.100 46.434 -0.334 RESID 129 (G): H 7.375 7.375 7.642 -0.267 RESID 130 (I): N 122.396 122.396 120.230 2.166 RESID 130 (I): HA 4.250 4.250 4.396 -0.146 RESID 130 (I): C 180.500 180.500 174.511 5.989 RESID 130 (I): CA 61.000 61.000 60.784 0.216 RESID 130 (I): CB 36.300 36.300 40.301 -4.001 RESID 130 (I): H 7.527 7.527 7.245 0.282 RESID 131 (I): N 122.963 122.963 121.021 1.942 RESID 131 (I): HA 4.520 4.520 4.610 -0.090 RESID 131 (I): C 177.300 177.300 175.385 1.915 RESID 131 (I): CA 60.000 60.000 60.479 -0.479 RESID 131 (I): CB 40.600 40.600 39.513 1.087 RESID 131 (I): H 7.991 7.991 8.345 -0.354 RESID 132 (G): N 110.999 110.999 113.802 -2.803 RESID 132 (G): C 179.600 179.600 173.850 5.750 RESID 132 (G): CA 46.000 46.000 44.481 1.519 RESID 132 (G): H 8.993 8.993 8.534 0.459 RESID 133 (L): N 121.262 121.262 117.926 3.336 RESID 133 (L): HA 4.190 4.190 4.719 -0.529 RESID 133 (L): C 176.500 176.500 176.857 -0.357 RESID 133 (L): CA 57.500 57.500 54.703 2.797 RESID 133 (L): CB 42.500 42.500 42.178 0.322 RESID 133 (L): H 7.762 7.762 7.937 -0.175 RESID 134 (K): N 119.996 119.996 123.899 -3.903 RESID 134 (K): HA 3.650 3.650 3.971 -0.321 RESID 134 (K): C 177.500 177.500 177.862 -0.362 RESID 134 (K): CA 60.200 60.200 58.977 1.223 RESID 134 (K): CB 32.200 32.200 32.260 -0.060 RESID 134 (K): H 9.080 9.080 8.258 0.822 RESID 135 (A): N 118.901 118.901 119.165 -0.264 RESID 135 (A): HA 3.980 3.980 4.106 -0.126 RESID 135 (A): C 174.200 174.200 179.486 -5.286 RESID 135 (A): CA 55.400 55.400 54.558 0.842 RESID 135 (A): CB 18.300 18.300 17.972 0.328 RESID 135 (A): H 8.130 8.130 8.414 -0.284 RESID 136 (R): N 116.841 116.841 118.448 -1.607 RESID 136 (R): HA 4.170 4.170 4.153 0.017 RESID 136 (R): C 175.700 175.700 178.706 -3.006 RESID 136 (R): CA 58.900 58.900 58.681 0.219 RESID 136 (R): CB 29.900 29.900 30.345 -0.445 RESID 136 (R): H 7.555 7.555 7.446 0.109 RESID 137 (V): N 119.018 119.018 121.103 -2.085 RESID 137 (V): HA 3.970 3.970 3.981 -0.011 RESID 137 (V): C 175.600 175.600 177.090 -1.490 RESID 137 (V): CA 65.500 65.500 64.940 0.560 RESID 137 (V): CB 31.700 31.700 31.709 -0.009 RESID 137 (V): H 8.083 8.083 8.064 0.019 RESID 138 (L): N 121.618 121.618 119.357 2.261 RESID 138 (L): HA 4.280 4.280 4.229 0.051 RESID 138 (L): C 174.600 174.600 178.845 -4.245 RESID 138 (L): CA 57.800 57.800 57.908 -0.108 RESID 138 (L): CB 41.800 41.800 41.534 0.266 RESID 138 (L): H 8.420 8.420 7.524 0.896 RESID 139 (E): N 120.510 120.510 118.005 2.505 RESID 139 (E): HA 4.020 4.020 3.927 0.093 RESID 139 (E): C 175.500 175.500 178.654 -3.154 RESID 139 (E): CA 59.500 59.500 59.242 0.258 RESID 139 (E): CB 29.200 29.200 29.175 0.025 RESID 139 (E): H 8.061 8.061 7.910 0.151 RESID 140 (E): N 117.765 117.765 119.230 -1.465 RESID 140 (E): HA 4.170 4.170 4.004 0.166 RESID 140 (E): C 176.400 176.400 178.912 -2.512 RESID 140 (E): CA 58.600 58.600 59.331 -0.731 RESID 140 (E): CB 29.400 29.400 29.581 -0.181 RESID 140 (E): H 7.844 7.844 7.764 0.080 RESID 141 (S): N 113.130 113.130 113.659 -0.529 RESID 141 (S): HA 4.320 4.320 4.256 0.064 RESID 141 (S): C 179.400 179.400 175.770 3.630 RESID 141 (S): CA 59.300 59.300 60.396 -1.096 RESID 141 (S): CB 63.900 63.900 63.248 0.652 RESID 141 (S): H 7.805 7.805 7.692 0.113 RESID 142 (K): N 121.915 121.915 121.037 0.878 RESID 142 (K): HA 4.030 4.030 4.020 0.010 RESID 142 (K): C 177.400 177.400 178.640 -1.240 RESID 142 (K): CA 58.600 58.600 58.651 -0.051 RESID 142 (K): CB 32.000 32.000 32.526 -0.526 RESID 142 (K): H 7.420 7.420 7.698 -0.278 RESID 143 (N): N 115.338 115.338 116.265 -0.927 RESID 143 (N): HA 4.610 4.610 4.563 0.047 RESID 143 (N): C 180.000 180.000 175.719 4.281 RESID 143 (N): CA 54.100 54.100 55.062 -0.962 RESID 143 (N): CB 39.000 39.000 39.147 -0.147 RESID 143 (N): H 7.982 7.982 7.818 0.164 RESID 144 (N): N 117.300 117.300 116.789 0.511 RESID 144 (N): HA 5.010 5.010 5.110 -0.100 RESID 144 (N): CA 51.000 51.000 50.547 0.453 RESID 144 (N): CB 39.700 39.700 40.511 -0.811 RESID 144 (N): H 7.604 7.604 7.591 0.013 RESID 145 (P): HA 4.330 4.330 4.160 0.170 RESID 145 (P): CA 62.500 62.500 64.259 -1.759 RESID 145 (P): CB 32.600 32.600 31.981 0.619 RESID 146 (I): N 122.353 122.353 116.827 5.526 RESID 146 (I): HA 3.670 3.670 3.723 -0.053 RESID 146 (I): C 181.500 181.500 174.173 7.327 RESID 146 (I): CA 58.100 58.100 62.398 -4.298 RESID 146 (I): CB 32.400 32.400 37.835 -5.435 RESID 146 (I): H 8.325 8.325 8.529 -0.204 RESID 147 (N): N 117.423 117.423 120.150 -2.727 RESID 147 (N): HA 4.900 4.900 4.743 0.157 RESID 147 (N): C 180.100 180.100 173.324 6.776 RESID 147 (N): CA 51.600 51.600 52.424 -0.824 RESID 147 (N): CB 38.600 38.600 39.244 -0.644 RESID 147 (N): H 7.642 7.642 8.357 -0.715 RESID 148 (T): N 106.259 106.259 109.657 -3.398 RESID 148 (T): HA 4.060 4.060 4.537 -0.477 RESID 148 (T): C 181.300 181.300 174.528 6.772 RESID 148 (T): CA 58.600 58.600 60.394 -1.794 RESID 148 (T): CB 73.600 73.600 71.285 2.315 RESID 148 (T): H 7.198 7.198 7.339 -0.141 RESID 149 (A): N 122.734 122.734 130.946 -8.212 RESID 149 (A): HA 3.200 3.200 2.992 0.208 RESID 149 (A): C 176.000 176.000 178.563 -2.563 RESID 149 (A): CA 55.300 55.300 55.257 0.043 RESID 149 (A): CB 17.700 17.700 18.437 -0.737 RESID 149 (A): H 7.921 7.921 8.490 -0.569 RESID 150 (E): N 116.169 116.169 118.329 -2.160 RESID 150 (E): HA 3.790 3.790 3.863 -0.073 RESID 150 (E): C 174.600 174.600 178.262 -3.662 RESID 150 (E): CA 60.400 60.400 59.194 1.206 RESID 150 (E): CB 29.000 29.000 28.687 0.313 RESID 150 (E): H 8.642 8.642 8.845 -0.203 RESID 151 (R): N 118.824 118.824 119.119 -0.295 RESID 151 (R): HA 4.170 4.170 4.220 -0.050 RESID 151 (R): CA 58.600 58.600 57.779 0.820 RESID 151 (R): CB 30.200 30.200 30.480 -0.280 RESID 151 (R): H 7.807 7.807 7.343 0.464 RESID 152 (L): HA 3.980 3.980 4.036 -0.056 RESID 152 (L): C 176.200 176.200 178.839 -2.639 RESID 152 (L): CA 57.900 57.900 57.325 0.575 RESID 152 (L): CB 41.500 41.500 40.740 0.760 RESID 152 (L): H 7.880 7.880 8.337 -0.457 RESID 153 (L): N 119.653 119.653 119.615 0.038 RESID 153 (L): HA 3.910 3.910 3.954 -0.044 RESID 153 (L): C 174.800 174.800 177.561 -2.761 RESID 153 (L): CA 57.900 57.900 58.290 -0.390 RESID 153 (L): CB 40.400 40.400 41.574 -1.174 RESID 153 (L): H 8.835 8.835 8.752 0.083 RESID 154 (A): N 123.899 123.899 120.456 3.443 RESID 154 (A): HA 4.240 4.240 3.990 0.250 RESID 154 (A): C 174.300 174.300 179.249 -4.949 RESID 154 (A): CA 55.000 55.000 54.645 0.355 RESID 154 (A): CB 17.800 17.800 17.831 -0.031 RESID 154 (A): H 7.883 7.883 7.580 0.303 RESID 155 (A): N 122.881 122.881 122.306 0.575 RESID 155 (A): HA 4.320 4.320 3.992 0.328 RESID 155 (A): C 175.200 175.200 179.208 -4.008 RESID 155 (A): CA 55.100 55.100 55.015 0.085 RESID 155 (A): CB 17.800 17.800 18.184 -0.384 RESID 155 (A): H 7.821 7.821 8.378 -0.557 RESID 156 (K): N 119.302 119.302 120.469 -1.167 RESID 156 (K): HA 3.800 3.800 4.021 -0.221 RESID 156 (K): C 176.900 176.900 178.538 -1.638 RESID 156 (K): CA 60.300 60.300 59.047 1.253 RESID 156 (K): CB 31.600 31.600 32.089 -0.489 RESID 156 (K): H 8.587 8.587 7.728 0.859 RESID 157 (A): N 121.797 121.797 119.250 2.547 RESID 157 (A): HA 4.310 4.310 4.017 0.293 RESID 157 (A): C 174.700 174.700 179.462 -4.762 RESID 157 (A): CA 55.000 55.000 55.099 -0.099 RESID 157 (A): CB 17.800 17.800 18.285 -0.485 RESID 157 (A): H 8.219 8.219 7.862 0.357 RESID 158 (Q): N 118.698 118.698 118.634 0.064 RESID 158 (Q): HA 4.140 4.140 4.151 -0.011 RESID 158 (Q): C 175.200 175.200 177.917 -2.717 RESID 158 (Q): CA 59.000 59.000 58.107 0.893 RESID 158 (Q): CB 28.100 28.100 28.171 -0.071 RESID 158 (Q): H 7.887 7.887 7.875 0.012 RESID 159 (I): N 120.466 120.466 120.135 0.331 RESID 159 (I): HA 3.650 3.650 3.814 -0.164 RESID 159 (I): C 176.900 176.900 178.657 -1.757 RESID 159 (I): CA 65.400 65.400 64.517 0.883 RESID 159 (I): CB 37.600 37.600 37.791 -0.191 RESID 159 (I): H 8.033 8.033 7.748 0.285 RESID 160 (E): N 119.910 119.910 120.938 -1.028 RESID 160 (E): HA 3.770 3.770 3.980 -0.210 RESID 160 (E): C 175.300 175.300 178.730 -3.430 RESID 160 (E): CA 60.300 60.300 59.685 0.615 RESID 160 (E): CB 30.100 30.100 29.001 1.099 RESID 160 (E): H 8.900 8.900 8.806 0.094 RESID 161 (N): N 118.514 118.514 116.981 1.533 RESID 161 (N): HA 4.470 4.470 4.512 -0.042 RESID 161 (N): C 176.800 176.800 177.697 -0.897 RESID 161 (N): CA 56.500 56.500 55.268 1.232 RESID 161 (N): CB 38.100 38.100 38.193 -0.093 RESID 161 (N): H 8.514 8.514 7.714 0.800 RESID 162 (Q): N 119.095 119.095 120.149 -1.054 RESID 162 (Q): HA 4.120 4.120 4.105 0.015 RESID 162 (Q): C 175.200 175.200 177.876 -2.676 RESID 162 (Q): CA 58.900 58.900 59.210 -0.310 RESID 162 (Q): CB 28.900 28.900 28.733 0.167 RESID 162 (Q): H 7.955 7.955 8.158 -0.203 RESID 163 (L): N 118.907 118.907 119.351 -0.444 RESID 163 (L): HA 4.010 4.010 3.963 0.047 RESID 163 (L): C 176.400 176.400 179.149 -2.749 RESID 163 (L): CA 57.800 57.800 57.622 0.178 RESID 163 (L): CB 40.700 40.700 41.471 -0.771 RESID 163 (L): H 8.687 8.687 7.599 1.088 RESID 164 (K): N 120.683 120.683 117.555 3.128 RESID 164 (K): HA 4.000 4.000 4.070 -0.070 RESID 164 (K): C 176.100 176.100 178.629 -2.529 RESID 164 (K): CA 60.000 60.000 58.614 1.386 RESID 164 (K): CB 32.300 32.300 32.364 -0.064 RESID 164 (K): H 8.034 8.034 7.562 0.472 RESID 165 (V): N 119.207 119.207 120.015 -0.808 RESID 165 (V): HA 3.750 3.750 4.029 -0.279 RESID 165 (V): C 175.900 175.900 177.896 -1.996 RESID 165 (V): CA 66.100 66.100 65.610 0.490 RESID 165 (V): CB 31.700 31.700 32.315 -0.615 RESID 165 (V): H 7.336 7.336 7.702 -0.366 RESID 166 (V): N 119.062 119.062 116.935 2.127 RESID 166 (V): HA 3.590 3.590 3.749 -0.159 RESID 166 (V): C 176.000 176.000 177.372 -1.372 RESID 166 (V): CA 66.600 66.600 65.593 1.007 RESID 166 (V): CB 31.500 31.500 31.165 0.335 RESID 166 (V): H 7.640 7.640 8.341 -0.701 RESID 167 (K): N 121.073 121.073 120.335 0.738 RESID 167 (K): HA 3.650 3.650 4.050 -0.400 RESID 167 (K): C 175.100 175.100 179.178 -4.078 RESID 167 (K): CA 60.600 60.600 59.449 1.151 RESID 167 (K): CB 33.000 33.000 32.585 0.415 RESID 167 (K): H 8.717 8.717 7.876 0.841 RESID 168 (E): N 119.578 119.578 117.701 1.877 RESID 168 (E): HA 4.070 4.070 4.138 -0.068 RESID 168 (E): C 175.400 175.400 178.919 -3.519 RESID 168 (E): CA 59.100 59.100 58.734 0.366 RESID 168 (E): CB 29.200 29.200 28.985 0.215 RESID 168 (E): H 8.366 8.366 8.016 0.350 RESID 169 (K): N 118.505 118.505 119.302 -0.797 RESID 169 (K): HA 4.170 4.170 4.370 -0.200 RESID 169 (K): C 177.100 177.100 178.047 -0.947 RESID 169 (K): CA 57.900 57.900 56.822 1.078 RESID 169 (K): CB 32.100 32.100 31.961 0.139 RESID 169 (K): H 7.873 7.873 7.570 0.303 RESID 170 (Q): N 114.942 114.942 118.770 -3.828 RESID 170 (Q): HA 4.180 4.180 4.067 0.113 RESID 170 (Q): C 178.500 178.500 176.690 1.810 RESID 170 (Q): CA 55.300 55.300 58.161 -2.861 RESID 170 (Q): CB 27.600 27.600 27.588 0.012 RESID 170 (Q): H 7.674 7.674 7.998 -0.324 RESID 171 (N): N 116.214 116.214 117.383 -1.169 RESID 171 (N): HA 4.540 4.540 4.559 -0.019 RESID 171 (N): C 180.300 180.300 175.458 4.842 RESID 171 (N): CA 53.900 53.900 52.937 0.963 RESID 171 (N): CB 38.100 38.100 38.242 -0.142 RESID 171 (N): H 7.720 7.720 7.555 0.165 RESID 172 (I): N 119.025 119.025 118.081 0.944 RESID 172 (I): HA 4.240 4.240 3.765 0.475 RESID 172 (I): C 178.400 178.400 174.826 3.574 RESID 172 (I): CA 60.300 60.300 62.343 -2.043 RESID 172 (I): CB 38.400 38.400 38.042 0.358 RESID 172 (I): H 8.267 8.267 7.857 0.410 RESID 173 (E): N 124.603 124.603 125.084 -0.481 RESID 173 (E): HA 4.260 4.260 4.486 -0.226 RESID 173 (E): C 178.300 178.300 175.506 2.794 RESID 173 (E): CA 56.600 56.600 55.256 1.344 RESID 173 (E): CB 30.200 30.200 29.286 0.914 RESID 173 (E): H 8.502 8.502 8.563 -0.061 RESID 174 (N): N 120.404 120.404 121.363 -0.959 RESID 174 (N): HA 4.700 4.700 4.591 0.109 RESID 174 (N): C 178.800 178.800 175.799 3.001 RESID 174 (N): CA 53.400 53.400 53.940 -0.540 RESID 174 (N): CB 38.800 38.800 38.652 0.148 RESID 174 (N): H 8.546 8.546 8.322 0.224 RESID 175 (G): N 109.651 109.651 110.498 -0.847 RESID 175 (G): C 179.500 179.500 174.322 5.178 RESID 175 (G): CA 45.700 45.700 45.052 0.648 RESID 175 (G): H 8.513 8.513 8.665 -0.152 RESID 176 (G): N 108.998 108.998 109.154 -0.156 RESID 176 (G): C 180.500 180.500 174.930 5.570 RESID 176 (G): CA 45.400 45.400 45.498 -0.098 RESID 176 (G): H 8.445 8.445 7.975 0.470 RESID 177 (E): N 120.799 120.799 121.068 -0.269 RESID 177 (E): HA 4.270 4.270 4.261 0.009 RESID 177 (E): C 177.900 177.900 177.088 0.812 RESID 177 (E): CA 56.700 56.700 57.463 -0.763 RESID 177 (E): CB 30.200 30.200 30.057 0.143 RESID 177 (E): H 8.353 8.353 8.289 0.064 RESID 178 (K): N 122.519 122.519 116.935 5.584 RESID 178 (K): HA 4.290 4.290 3.998 0.292 RESID 178 (K): C 177.900 177.900 175.630 2.270 RESID 178 (K): CA 56.500 56.500 57.015 -0.515 RESID 178 (K): CB 32.700 32.700 32.245 0.455 RESID 178 (K): H 8.390 8.390 8.321 0.069 RESID 179 (K): N 122.058 122.058 121.283 0.775 RESID 179 (K): HA 4.260 4.260 4.211 0.049 RESID 179 (K): C 178.300 178.300 177.199 1.101 RESID 179 (K): CA 56.500 56.500 56.316 0.184 RESID 179 (K): CB 32.700 32.700 32.705 -0.005 RESID 179 (K): H 8.295 8.295 8.362 -0.067 RESID 180 (N): N 119.356 119.356 123.684 -4.328 RESID 180 (N): HA 4.700 4.700 4.771 -0.071 RESID 180 (N): C 179.700 179.700 175.359 4.341 RESID 180 (N): CA 53.200 53.200 51.648 1.552 RESID 180 (N): CB 38.700 38.700 36.852 1.848 RESID 180 (N): H 8.424 8.424 8.833 -0.409 RESID 181 (N): N 119.561 119.561 120.370 -0.809 RESID 181 (N): HA 4.690 4.690 4.505 0.185 RESID 181 (N): C 179.200 179.200 176.250 2.950 RESID 181 (N): CA 53.300 53.300 55.084 -1.784 RESID 181 (N): CB 38.700 38.700 38.291 0.409 RESID 181 (N): H 8.394 8.394 7.850 0.544 RESID 182 (K): N 121.540 121.540 118.615 2.925 RESID 182 (K): HA 4.320 4.320 4.164 0.156 RESID 182 (K): C 177.900 177.900 176.276 1.624 RESID 182 (K): CA 56.500 56.500 57.289 -0.790 RESID 182 (K): CB 32.800 32.800 32.764 0.036 RESID 182 (K): H 8.304 8.304 8.333 -0.029 RESID 183 (S): N 116.603 116.603 113.633 2.970 RESID 183 (S): HA 4.460 4.460 4.178 0.282 RESID 183 (S): C 180.300 180.300 174.973 5.327 RESID 183 (S): CA 58.700 58.700 59.343 -0.643 RESID 183 (S): CB 63.800 63.800 63.272 0.528 RESID 183 (S): H 8.257 8.257 7.767 0.490 RESID 184 (K): N 123.544 123.544 118.120 5.424 RESID 184 (K): HA 4.330 4.330 4.320 0.010 RESID 184 (K): C 178.300 178.300 176.612 1.688 RESID 184 (K): CA 56.400 56.400 56.977 -0.577 RESID 184 (K): CB 33.000 33.000 32.430 0.570 RESID 184 (K): H 8.309 8.309 8.506 -0.197 RESID 185 (K): N 122.892 122.892 120.953 1.939 RESID 185 (K): HA 4.280 4.280 4.190 0.090 RESID 185 (K): C 178.300 178.300 175.569 2.731 RESID 185 (K): CA 56.300 56.300 57.142 -0.842 RESID 185 (K): CB 33.200 33.200 32.832 0.368 RESID 185 (K): H 8.265 8.265 7.755 0.510 RESID 186 (K): N 123.989 123.989 124.766 -0.777 RESID 186 (K): HA 4.290 4.290 4.471 -0.181 RESID 186 (K): C 179.100 179.100 175.021 4.079 RESID 186 (K): CA 56.400 56.400 55.473 0.927 RESID 186 (K): CB 33.100 33.100 34.188 -1.089 RESID 186 (K): H 8.357 8.357 8.434 -0.077 N HA C CA CB H RESID 23 (I): -1.920 0.023 2.814 0.034 -1.306 0.556 RESID 24 (G): -1.945 ----- 6.148 -0.994 ----- -0.436 RESID 25 (L): 1.179 0.109 0.172 -0.411 0.194 0.081 RESID 26 (V): 11.051 -0.340 3.682 3.034 -2.388 0.559 RESID 27 (E): 1.691 -0.310 -0.625 0.655 -0.334 -0.282 RESID 28 (R): 1.188 -0.087 0.698 -0.129 0.007 -0.134 RESID 29 (T): 3.625 -0.224 6.937 1.343 -1.212 0.511 RESID 30 (N): 0.373 0.035 2.285 1.194 -0.113 -0.063 RESID 31 (A): 1.731 0.127 -3.226 0.753 0.307 0.492 RESID 32 (A): 2.518 0.224 -4.341 2.083 -1.276 0.164 RESID 33 (L): 3.880 0.341 -2.008 1.469 1.693 -0.015 RESID 34 (E): 2.126 0.129 -2.364 0.239 -0.308 0.126 RESID 35 (S): 2.723 -0.016 ----- 0.774 0.296 -0.117 RESID 36 (S): 0.066 0.174 0.517 0.853 ----- -0.357 RESID 37 (S): 2.015 0.338 3.166 0.814 -0.652 0.788 RESID 38 (K): 4.245 -0.020 -2.568 1.314 0.192 -0.265 RESID 39 (D): -1.557 0.180 -2.011 0.139 0.732 0.044 RESID 40 (L): -0.278 0.353 -1.821 -0.279 -0.973 0.735 RESID 41 (K): 2.107 -0.094 -4.076 1.247 0.138 0.560 RESID 42 (N): 1.913 0.013 0.574 1.504 -0.523 -0.062 RESID 43 (K): 3.237 -0.118 -2.904 1.829 -0.375 0.822 RESID 44 (I): 0.217 -0.063 -0.241 0.205 -0.938 0.865 RESID 45 (L): -0.885 0.190 -2.949 0.118 -0.063 0.083 RESID 46 (K): 2.557 -0.027 -2.959 0.875 -0.446 -0.456 RESID 47 (I): 3.522 0.043 -2.776 1.321 1.591 0.711 RESID 48 (K): 2.752 -0.161 -3.160 0.731 0.370 0.640 RESID 49 (K): 0.820 0.118 -4.013 0.369 0.191 0.160 RESID 50 (E): 2.577 0.140 -3.554 -0.022 0.469 0.660 RESID 51 (A): 0.499 0.250 -6.185 0.069 -0.326 0.504 RESID 52 (T): -0.841 0.515 -1.716 -0.398 0.165 0.924 RESID 53 (G): 2.898 ----- 5.498 0.904 ----- -0.665 RESID 54 (K): -1.068 0.034 1.689 0.945 0.414 0.003 RESID 55 (G): -0.968 ----- 6.436 0.035 ----- -0.066 RESID 56 (V): -0.184 -0.283 3.390 0.965 -0.980 0.389 RESID 57 (L): 0.653 0.817 -0.146 -1.483 0.648 -0.089 RESID 58 (F): 0.373 0.124 0.485 0.362 1.550 0.837 RESID 59 (E): 2.301 0.068 1.488 0.187 1.587 -0.027 RESID 60 (A): 1.981 0.235 -0.699 -1.019 0.420 0.993 RESID 61 (F): -0.838 0.337 2.228 -0.762 0.446 1.002 RESID 62 (T): -1.424 0.167 4.359 -3.066 1.377 -0.754 RESID 63 (G): -3.392 ----- 6.223 -0.112 ----- -0.036 RESID 64 (L): ----- -0.283 1.603 -0.072 0.237 ----- RESID 65 (K): 4.743 0.271 0.963 -0.317 3.245 0.186 RESID 66 (T): 1.417 0.262 3.815 -3.954 1.399 -0.643 RESID 67 (G): 1.620 ----- 4.385 -1.397 ----- -0.185 RESID 68 (S): 2.130 -0.115 5.847 0.449 0.287 0.464 RESID 69 (K): -0.365 -0.246 2.402 2.010 0.604 0.251 RESID 70 (V): 0.945 0.420 1.843 -3.155 0.864 -0.078 RESID 71 (T): 5.130 0.646 4.334 -3.314 2.716 0.130 RESID 72 (S): 0.298 0.362 2.921 -2.027 0.812 0.002 RESID 73 (G): 1.929 ----- 5.473 0.367 ----- 0.841 RESID 74 (G): 0.228 ----- 5.093 0.559 ----- 0.554 RESID 75 (L): ----- 0.206 -2.223 0.683 0.856 ----- RESID 76 (A): -2.910 0.261 -5.364 0.281 0.091 0.477 RESID 77 (L): -0.109 0.086 -2.021 -0.190 -0.451 -0.152 RESID 78 (R): 0.103 0.396 -2.877 0.675 1.233 -0.256 RESID 79 (E): -2.633 -0.138 -2.516 0.713 0.290 0.485 RESID 80 (A): 0.572 0.074 -4.101 -0.087 -0.027 -0.542 RESID 81 (K): -1.019 -0.185 -2.543 2.235 1.201 0.500 RESID 82 (V): -3.242 -0.327 -0.757 2.670 -0.393 0.585 RESID 83 (Q): 0.415 0.031 -2.392 0.950 0.330 0.391 RESID 84 (A): -2.369 -0.306 -5.802 0.105 0.650 0.863 RESID 85 (I): 2.705 -0.242 -2.220 2.143 0.935 0.885 RESID 86 (V): 7.389 0.027 -3.567 0.998 1.123 1.298 RESID 87 (E): 1.614 -0.169 -4.189 0.237 -1.242 -0.334 RESID 88 (T): 5.193 0.120 1.012 2.078 -0.520 0.275 RESID 89 (G): 0.429 ----- 2.490 1.237 ----- 0.068 RESID 90 (K): -2.771 -0.017 -2.831 1.335 -0.174 -0.024 RESID 91 (F): 1.253 0.091 0.941 0.621 0.389 -0.254 RESID 92 (L): -2.622 -0.196 -1.629 -0.892 -1.498 0.532 RESID 93 (K): 0.890 0.057 -2.245 -0.235 -0.402 -0.020 RESID 94 (I): 1.358 0.092 -1.200 0.426 -1.088 0.155 RESID 95 (I): 0.108 0.083 0.255 -1.976 -2.320 0.130 RESID 96 (E): -1.479 -0.030 -0.876 -0.498 0.990 -0.219 RESID 97 (E): 0.036 -0.186 -4.309 1.187 0.436 0.321 RESID 98 (E): -1.959 -0.233 -2.332 0.558 -0.815 0.605 RESID 99 (A): -0.910 0.088 -5.242 0.782 0.052 0.470 RESID 100 (L): -3.659 -0.100 -4.862 0.026 -0.439 0.133 RESID 101 (K): 1.001 0.032 -1.188 0.941 0.935 0.044 RESID 102 (L): -0.953 -0.028 -1.144 -0.495 1.883 -0.171 RESID 103 (K): 1.174 -0.129 -1.001 0.917 0.421 -0.407 RESID 104 (E): -2.183 0.386 -1.198 -1.131 0.928 0.238 RESID 105 (T): -1.439 0.198 2.164 -0.318 0.455 -0.128 RESID 106 (G): -1.344 ----- 7.388 -0.076 ----- 0.153 RESID 107 (N): -0.619 0.463 2.205 -0.873 1.933 0.611 RESID 108 (S): -7.750 0.228 2.029 -0.604 0.332 0.329 RESID 109 (G): -2.383 ----- 1.737 -0.036 ----- 0.245 RESID 110 (Q): -0.959 -0.008 -2.300 0.353 -0.062 0.069 RESID 111 (F): -0.839 0.125 ----- -0.452 -1.068 -1.007 RESID 112 (L): 0.571 0.403 -3.668 -0.338 0.337 -0.550 RESID 113 (A): -0.335 0.265 -6.208 0.069 -0.123 0.193 RESID 114 (M): -0.256 0.200 -0.581 1.365 1.822 0.441 RESID 115 (F): 0.733 0.092 0.695 -0.400 -0.337 0.034 RESID 116 (D): 1.307 -0.153 -3.153 1.347 -0.859 0.456 RESID 117 (L): -1.156 -0.009 -2.304 0.588 -0.204 0.445 RESID 118 (M): 0.698 -0.070 -1.484 1.398 0.880 -0.031 RESID 119 (L): 2.493 -0.256 -1.839 1.228 -0.554 0.931 RESID 120 (E): -0.051 0.061 -4.923 0.282 -0.367 -0.087 RESID 121 (V): 3.296 -0.162 -1.034 0.610 0.136 -0.073 RESID 122 (V): 5.642 -0.354 -1.285 2.921 0.570 0.665 RESID 123 (E): 3.245 0.049 -3.902 1.607 -0.161 0.688 RESID 124 (S): 1.681 ----- 2.556 2.357 ----- 0.350 RESID 125 (L): -2.915 -0.119 -3.239 -0.429 -0.084 -0.508 RESID 126 (E): -0.490 -0.330 -3.432 0.974 -1.665 0.401 RESID 127 (D): 0.621 0.169 0.016 0.403 0.432 -0.843 RESID 128 (V): -5.549 -0.403 4.122 -2.001 0.029 -0.229 RESID 129 (G): -6.945 ----- 6.240 -0.334 ----- -0.267 RESID 130 (I): 2.166 -0.146 5.989 0.216 -4.001 0.282 RESID 131 (I): 1.942 -0.090 1.915 -0.479 1.087 -0.354 RESID 132 (G): -2.803 ----- 5.750 1.519 ----- 0.459 RESID 133 (L): 3.336 -0.529 -0.357 2.797 0.322 -0.175 RESID 134 (K): -3.903 -0.321 -0.362 1.223 -0.060 0.822 RESID 135 (A): -0.264 -0.126 -5.286 0.842 0.328 -0.284 RESID 136 (R): -1.607 0.017 -3.006 0.219 -0.445 0.109 RESID 137 (V): -2.085 -0.011 -1.490 0.560 -0.009 0.019 RESID 138 (L): 2.261 0.051 -4.245 -0.108 0.266 0.896 RESID 139 (E): 2.505 0.093 -3.154 0.258 0.025 0.151 RESID 140 (E): -1.465 0.166 -2.512 -0.731 -0.181 0.080 RESID 141 (S): -0.529 0.064 3.630 -1.096 0.652 0.113 RESID 142 (K): 0.878 0.010 -1.240 -0.051 -0.526 -0.278 RESID 143 (N): -0.927 0.047 4.281 -0.962 -0.147 0.164 RESID 144 (N): 0.511 -0.100 ----- 0.453 -0.811 0.013 RESID 145 (P): ----- 0.170 ----- -1.759 0.619 ----- RESID 146 (I): 5.526 -0.053 7.327 -4.298 -5.435 -0.204 RESID 147 (N): -2.727 0.157 6.776 -0.824 -0.644 -0.715 RESID 148 (T): -3.398 -0.477 6.772 -1.794 2.315 -0.141 RESID 149 (A): -8.212 0.208 -2.563 0.043 -0.737 -0.569 RESID 150 (E): -2.160 -0.073 -3.662 1.206 0.313 -0.203 RESID 151 (R): -0.295 -0.050 ----- 0.820 -0.280 0.464 RESID 152 (L): ----- -0.056 -2.639 0.575 0.760 -0.457 RESID 153 (L): 0.038 -0.044 -2.761 -0.390 -1.174 0.083 RESID 154 (A): 3.443 0.250 -4.949 0.355 -0.031 0.303 RESID 155 (A): 0.575 0.328 -4.008 0.085 -0.384 -0.557 RESID 156 (K): -1.167 -0.221 -1.638 1.253 -0.489 0.859 RESID 157 (A): 2.547 0.293 -4.762 -0.099 -0.485 0.357 RESID 158 (Q): 0.064 -0.011 -2.717 0.893 -0.071 0.012 RESID 159 (I): 0.331 -0.164 -1.757 0.883 -0.191 0.285 RESID 160 (E): -1.028 -0.210 -3.430 0.615 1.099 0.094 RESID 161 (N): 1.533 -0.042 -0.897 1.232 -0.093 0.800 RESID 162 (Q): -1.054 0.015 -2.676 -0.310 0.167 -0.203 RESID 163 (L): -0.444 0.047 -2.749 0.178 -0.771 1.088 RESID 164 (K): 3.128 -0.070 -2.529 1.386 -0.064 0.472 RESID 165 (V): -0.808 -0.279 -1.996 0.490 -0.615 -0.366 RESID 166 (V): 2.127 -0.159 -1.372 1.007 0.335 -0.701 RESID 167 (K): 0.738 -0.400 -4.078 1.151 0.415 0.841 RESID 168 (E): 1.877 -0.068 -3.519 0.366 0.215 0.350 RESID 169 (K): -0.797 -0.200 -0.947 1.078 0.139 0.303 RESID 170 (Q): -3.828 0.113 1.810 -2.861 0.012 -0.324 RESID 171 (N): -1.169 -0.019 4.842 0.963 -0.142 0.165 RESID 172 (I): 0.944 0.475 3.574 -2.043 0.358 0.410 RESID 173 (E): -0.481 -0.226 2.794 1.344 0.914 -0.061 RESID 174 (N): -0.959 0.109 3.001 -0.540 0.148 0.224 RESID 175 (G): -0.847 ----- 5.178 0.648 ----- -0.152 RESID 176 (G): -0.156 ----- 5.570 -0.098 ----- 0.470 RESID 177 (E): -0.269 0.009 0.812 -0.763 0.143 0.064 RESID 178 (K): 5.584 0.292 2.270 -0.515 0.455 0.069 RESID 179 (K): 0.775 0.049 1.101 0.184 -0.005 -0.067 RESID 180 (N): -4.328 -0.071 4.341 1.552 1.848 -0.409 RESID 181 (N): -0.809 0.185 2.950 -1.784 0.409 0.544 RESID 182 (K): 2.925 0.156 1.624 -0.790 0.036 -0.029 RESID 183 (S): 2.970 0.282 5.327 -0.643 0.528 0.490 RESID 184 (K): 5.424 0.010 1.688 -0.577 0.570 -0.197 RESID 185 (K): 1.939 0.090 2.731 -0.842 0.368 0.510 RESID 186 (K): -0.777 -0.181 4.079 0.927 -1.089 -0.077 DATA CS_STAT_INFO N RMS: 2.637 ppm Count: 160 Average Difference: -0.369 +/- 2.619 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 169 Average Difference: -0.043 +/- 0.230 ppm DATA CS_STAT_INFO C RMS: 3.440 ppm Count: 160 Average Difference: 0.058 +/- 3.450 ppm DATA CS_STAT_INFO CA RMS: 1.233 ppm Count: 165 Average Difference: -0.211 +/- 1.219 ppm DATA CS_STAT_INFO CB RMS: 1.029 ppm Count: 149 Average Difference: -0.075 +/- 1.030 ppm DATA CS_STAT_INFO HN RMS: 0.468 ppm Count: 161 Average Difference: -0.156 +/- 0.442 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 22 (S): HA 4.320 4.320 4.693 -0.373 RESID 22 (S): C 178.300 178.300 175.819 2.481 RESID 22 (S): CA 58.200 58.200 57.327 0.873 RESID 22 (S): CB 63.600 63.600 64.122 -0.522 RESID 23 (I): N 122.504 122.504 121.417 1.087 RESID 23 (I): HA 4.170 4.170 3.916 0.254 RESID 23 (I): C 178.300 178.300 177.262 1.038 RESID 23 (I): CA 61.600 61.600 62.237 -0.637 RESID 23 (I): CB 38.600 38.600 37.019 1.581 RESID 23 (I): H 8.230 8.230 8.564 -0.334 RESID 24 (G): N 112.967 112.967 107.952 5.015 RESID 24 (G): C 180.700 180.700 175.110 5.590 RESID 24 (G): CA 45.300 45.300 45.840 -0.540 RESID 24 (G): H 8.480 8.480 8.275 0.205 RESID 25 (L): N 121.844 121.844 120.095 1.749 RESID 25 (L): HA 4.270 4.270 4.444 -0.174 RESID 25 (L): C 176.900 176.900 176.532 0.368 RESID 25 (L): CA 56.000 56.000 54.167 1.833 RESID 25 (L): CB 42.400 42.400 42.547 -0.147 RESID 25 (L): H 8.053 8.053 7.451 0.602 RESID 26 (V): N 120.966 120.966 116.987 3.979 RESID 26 (V): HA 3.940 3.940 4.345 -0.405 RESID 26 (V): C 178.300 178.300 176.588 1.712 RESID 26 (V): CA 63.300 63.300 61.049 2.251 RESID 26 (V): CB 32.400 32.400 34.274 -1.874 RESID 26 (V): H 8.164 8.164 8.022 0.142 RESID 27 (E): N 123.816 123.816 124.705 -0.889 RESID 27 (E): HA 4.190 4.190 4.252 -0.062 RESID 27 (E): C 177.500 177.500 176.074 1.426 RESID 27 (E): CA 57.500 57.500 56.219 1.280 RESID 27 (E): CB 30.000 30.000 27.478 2.522 RESID 27 (E): H 8.468 8.468 8.895 -0.427 RESID 28 (R): N 121.551 121.551 114.499 7.052 RESID 28 (R): HA 4.300 4.300 3.987 0.313 RESID 28 (R): C 177.300 177.300 174.708 2.592 RESID 28 (R): CA 57.100 57.100 57.639 -0.539 RESID 28 (R): CB 30.500 30.500 29.410 1.090 RESID 28 (R): H 8.362 8.362 8.542 -0.180 RESID 29 (T): N 115.659 115.659 113.297 2.362 RESID 29 (T): HA 4.230 4.230 4.543 -0.312 RESID 29 (T): C 180.200 180.200 174.444 5.756 RESID 29 (T): CA 63.000 63.000 61.363 1.637 RESID 29 (T): CB 69.600 69.600 70.210 -0.610 RESID 29 (T): H 8.116 8.116 7.532 0.584 RESID 30 (N): N 120.773 120.773 123.254 -2.481 RESID 30 (N): HA 4.610 4.610 4.406 0.204 RESID 30 (N): C 178.800 178.800 176.633 2.167 RESID 30 (N): CA 54.000 54.000 54.289 -0.290 RESID 30 (N): CB 38.500 38.500 38.012 0.488 RESID 30 (N): H 8.645 8.645 8.909 -0.264 RESID 31 (A): N 125.415 125.415 125.025 0.390 RESID 31 (A): HA 4.180 4.180 3.943 0.237 RESID 31 (A): C 174.900 174.900 178.245 -3.345 RESID 31 (A): CA 55.100 55.100 54.565 0.535 RESID 31 (A): CB 18.500 18.500 18.163 0.337 RESID 31 (A): H 8.423 8.423 8.002 0.421 RESID 32 (A): N 122.070 122.070 119.320 2.750 RESID 32 (A): HA 4.220 4.220 4.085 0.135 RESID 32 (A): C 173.500 173.500 178.110 -4.610 RESID 32 (A): CA 55.000 55.000 53.328 1.672 RESID 32 (A): CB 17.900 17.900 18.979 -1.079 RESID 32 (A): H 8.201 8.201 7.836 0.365 RESID 33 (L): N 119.724 119.724 116.252 3.472 RESID 33 (L): HA 4.190 4.190 3.915 0.275 RESID 33 (L): C 175.400 175.400 177.409 -2.009 RESID 33 (L): CA 57.500 57.500 56.277 1.223 RESID 33 (L): CB 41.900 41.900 40.348 1.552 RESID 33 (L): H 8.320 8.320 8.182 0.138 RESID 34 (E): N 121.272 121.272 118.825 2.447 RESID 34 (E): HA 3.980 3.980 3.963 0.017 RESID 34 (E): C 175.400 175.400 177.959 -2.559 RESID 34 (E): CA 60.000 60.000 59.139 0.861 RESID 34 (E): CB 29.400 29.400 29.183 0.217 RESID 34 (E): H 8.505 8.505 8.634 -0.129 RESID 35 (S): N 114.596 114.596 115.963 -1.367 RESID 35 (S): HA 4.200 4.200 4.222 -0.022 RESID 35 (S): CA 61.800 61.800 61.255 0.545 RESID 35 (S): CB 62.600 62.600 62.808 -0.208 RESID 35 (S): H 8.322 8.322 8.536 -0.214 RESID 36 (S): N 117.044 117.044 115.640 1.404 RESID 36 (S): HA 4.400 4.400 4.243 0.157 RESID 36 (S): C 177.000 177.000 176.590 0.410 RESID 36 (S): CA 62.400 62.400 60.568 1.833 RESID 36 (S): H 8.100 8.100 8.085 0.015 RESID 37 (S): N 118.600 118.600 117.187 1.413 RESID 37 (S): HA 4.200 4.200 3.620 0.580 RESID 37 (S): C 178.800 178.800 175.824 2.976 RESID 37 (S): CA 61.700 61.700 61.190 0.510 RESID 37 (S): CB 62.400 62.400 62.726 -0.326 RESID 37 (S): H 8.488 8.488 8.262 0.226 RESID 38 (K): N 123.694 123.694 118.945 4.749 RESID 38 (K): HA 3.950 3.950 3.933 0.017 RESID 38 (K): C 175.700 175.700 178.466 -2.766 RESID 38 (K): CA 60.000 60.000 58.910 1.091 RESID 38 (K): CB 32.100 32.100 31.774 0.326 RESID 38 (K): H 7.778 7.778 7.547 0.231 RESID 39 (D): N 119.528 119.528 119.818 -0.290 RESID 39 (D): HA 4.430 4.430 4.316 0.114 RESID 39 (D): C 176.100 176.100 178.183 -2.083 RESID 39 (D): CA 57.300 57.300 57.120 0.180 RESID 39 (D): CB 41.000 41.000 40.822 0.178 RESID 39 (D): H 8.073 8.073 7.583 0.490 RESID 40 (L): N 120.811 120.811 120.314 0.497 RESID 40 (L): HA 4.140 4.140 3.802 0.338 RESID 40 (L): C 176.400 176.400 178.678 -2.278 RESID 40 (L): CA 57.800 57.800 57.831 -0.031 RESID 40 (L): CB 40.700 40.700 41.026 -0.326 RESID 40 (L): H 7.913 7.913 7.505 0.408 RESID 41 (K): N 119.058 119.058 116.458 2.600 RESID 41 (K): HA 3.790 3.790 3.994 -0.204 RESID 41 (K): C 175.100 175.100 179.210 -4.110 RESID 41 (K): CA 60.500 60.500 58.897 1.603 RESID 41 (K): CB 32.000 32.000 31.909 0.091 RESID 41 (K): H 8.211 8.211 7.559 0.652 RESID 42 (N): N 117.136 117.136 117.187 -0.051 RESID 42 (N): HA 4.510 4.510 4.582 -0.072 RESID 42 (N): C 176.500 176.500 176.799 -0.299 RESID 42 (N): CA 56.200 56.200 54.604 1.596 RESID 42 (N): CB 38.100 38.100 38.282 -0.182 RESID 42 (N): H 7.973 7.973 7.967 0.006 RESID 43 (K): N 122.912 122.912 121.419 1.493 RESID 43 (K): HA 4.090 4.090 4.006 0.084 RESID 43 (K): C 175.500 175.500 178.337 -2.837 RESID 43 (K): CA 59.700 59.700 58.853 0.847 RESID 43 (K): CB 32.500 32.500 31.744 0.756 RESID 43 (K): H 8.381 8.381 8.607 -0.226 RESID 44 (I): N 120.306 120.306 119.936 0.370 RESID 44 (I): HA 3.570 3.570 3.765 -0.195 RESID 44 (I): C 177.200 177.200 177.215 -0.015 RESID 44 (I): CA 64.900 64.900 63.590 1.310 RESID 44 (I): CB 36.500 36.500 37.899 -1.399 RESID 44 (I): H 8.677 8.677 7.445 1.232 RESID 45 (L): N 119.402 119.402 118.804 0.598 RESID 45 (L): HA 4.000 4.000 3.738 0.262 RESID 45 (L): C 175.100 175.100 178.188 -3.088 RESID 45 (L): CA 58.300 58.300 58.050 0.251 RESID 45 (L): CB 41.400 41.400 41.085 0.315 RESID 45 (L): H 7.693 7.693 8.488 -0.795 RESID 46 (K): N 121.303 121.303 119.374 1.929 RESID 46 (K): HA 4.010 4.010 4.128 -0.118 RESID 46 (K): C 175.600 175.600 178.713 -3.113 RESID 46 (K): CA 60.100 60.100 58.967 1.133 RESID 46 (K): CB 32.300 32.300 32.921 -0.621 RESID 46 (K): H 7.788 7.788 7.504 0.284 RESID 47 (I): N 122.699 122.699 119.725 2.974 RESID 47 (I): HA 3.740 3.740 3.935 -0.195 RESID 47 (I): C 175.500 175.500 178.317 -2.817 RESID 47 (I): CA 65.300 65.300 62.887 2.413 RESID 47 (I): CB 38.500 38.500 36.891 1.609 RESID 47 (I): H 8.503 8.503 8.333 0.170 RESID 48 (K): N 121.252 121.252 120.333 0.919 RESID 48 (K): HA 3.950 3.950 3.983 -0.033 RESID 48 (K): C 175.600 175.600 178.808 -3.208 RESID 48 (K): CA 60.200 60.200 59.839 0.361 RESID 48 (K): CB 32.500 32.500 31.897 0.603 RESID 48 (K): H 8.570 8.570 8.013 0.557 RESID 49 (K): N 121.564 121.564 118.535 3.029 RESID 49 (K): HA 4.100 4.100 4.043 0.057 RESID 49 (K): C 174.700 174.700 178.730 -4.030 RESID 49 (K): CA 60.000 60.000 59.191 0.809 RESID 49 (K): CB 32.500 32.500 32.281 0.219 RESID 49 (K): H 8.409 8.409 7.514 0.895 RESID 50 (E): N 121.252 121.252 119.847 1.405 RESID 50 (E): HA 4.080 4.080 4.034 0.046 RESID 50 (E): C 175.400 175.400 179.077 -3.677 RESID 50 (E): CA 59.100 59.100 59.448 -0.348 RESID 50 (E): CB 29.200 29.200 29.600 -0.400 RESID 50 (E): H 8.557 8.557 7.703 0.854 RESID 51 (A): N 121.972 121.972 121.593 0.379 RESID 51 (A): HA 4.240 4.240 4.131 0.109 RESID 51 (A): C 174.200 174.200 179.950 -5.750 RESID 51 (A): CA 55.000 55.000 55.222 -0.222 RESID 51 (A): CB 18.000 18.000 18.313 -0.313 RESID 51 (A): H 8.239 8.239 7.753 0.486 RESID 52 (T): N 115.980 115.980 115.387 0.593 RESID 52 (T): HA 4.550 4.550 4.199 0.351 RESID 52 (T): C 175.600 175.600 177.297 -1.697 RESID 52 (T): CA 66.000 66.000 66.874 -0.874 RESID 52 (T): CB 69.100 69.100 68.320 0.780 RESID 52 (T): H 8.881 8.881 8.143 0.738 RESID 53 (G): N 111.090 111.090 110.117 0.973 RESID 53 (G): C 179.900 179.900 175.507 4.393 RESID 53 (G): CA 46.700 46.700 46.640 0.060 RESID 53 (G): H 8.126 8.126 7.607 0.519 RESID 54 (K): N 119.314 119.314 120.816 -1.502 RESID 54 (K): HA 4.420 4.420 4.290 0.130 RESID 54 (K): C 178.100 178.100 176.551 1.549 RESID 54 (K): CA 56.300 56.300 55.001 1.299 RESID 54 (K): CB 33.100 33.100 31.728 1.372 RESID 54 (K): H 7.472 7.472 8.243 -0.771 RESID 55 (G): N 106.781 106.781 107.810 -1.029 RESID 55 (G): C 180.500 180.500 174.470 6.030 RESID 55 (G): CA 45.400 45.400 45.769 -0.369 RESID 55 (G): H 7.823 7.823 7.821 0.002 RESID 56 (V): N 120.628 120.628 114.922 5.706 RESID 56 (V): HA 3.680 3.680 4.240 -0.560 RESID 56 (V): C 179.600 179.600 175.203 4.397 RESID 56 (V): CA 63.300 63.300 61.241 2.059 RESID 56 (V): CB 31.700 31.700 32.975 -1.275 RESID 56 (V): H 7.673 7.673 6.921 0.752 RESID 57 (L): N 127.895 127.895 121.568 6.327 RESID 57 (L): HA 4.570 4.570 4.690 -0.120 RESID 57 (L): C 178.100 178.100 177.295 0.805 RESID 57 (L): CA 53.600 53.600 54.408 -0.808 RESID 57 (L): CB 42.500 42.500 43.653 -1.153 RESID 57 (L): H 8.155 8.155 8.091 0.064 RESID 58 (F): N 122.287 122.287 123.297 -1.010 RESID 58 (F): HA 4.250 4.250 4.479 -0.229 RESID 58 (F): C 178.000 178.000 176.070 1.930 RESID 58 (F): CA 60.100 60.100 59.867 0.233 RESID 58 (F): CB 39.200 39.200 39.489 -0.289 RESID 58 (F): H 8.538 8.538 9.079 -0.541 RESID 59 (E): N 120.158 120.158 120.212 -0.054 RESID 59 (E): HA 4.220 4.220 4.350 -0.130 RESID 59 (E): C 178.600 178.600 177.576 1.024 RESID 59 (E): CA 57.000 57.000 57.438 -0.438 RESID 59 (E): CB 30.000 30.000 29.667 0.333 RESID 59 (E): H 8.702 8.702 8.372 0.330 RESID 60 (A): N 123.507 123.507 121.200 2.307 RESID 60 (A): HA 4.250 4.250 4.214 0.036 RESID 60 (A): C 177.000 177.000 177.735 -0.735 RESID 60 (A): CA 52.700 52.700 53.714 -1.014 RESID 60 (A): CB 19.100 19.100 18.835 0.265 RESID 60 (A): H 8.082 8.082 7.854 0.228 RESID 61 (F): N 117.838 117.838 115.634 2.204 RESID 61 (F): HA 4.650 4.650 3.948 0.702 RESID 61 (F): C 178.700 178.700 174.154 4.546 RESID 61 (F): CA 58.000 58.000 59.360 -1.360 RESID 61 (F): CB 39.400 39.400 38.091 1.309 RESID 61 (F): H 8.020 8.020 7.550 0.470 RESID 62 (T): N 113.512 113.512 118.573 -5.061 RESID 62 (T): HA 4.330 4.330 4.381 -0.051 RESID 62 (T): C 179.600 179.600 173.701 5.899 RESID 62 (T): CA 61.800 61.800 62.273 -0.473 RESID 62 (T): CB 70.000 70.000 69.243 0.757 RESID 62 (T): H 7.897 7.897 7.984 -0.087 RESID 63 (G): N 111.512 111.512 113.548 -2.036 RESID 63 (G): C 180.400 180.400 173.527 6.873 RESID 63 (G): CA 45.500 45.500 45.059 0.441 RESID 63 (G): H 8.467 8.467 7.774 0.693 RESID 64 (L): HA 4.320 4.320 3.933 0.387 RESID 64 (L): C 177.900 177.900 176.090 1.810 RESID 64 (L): CA 55.300 55.300 56.445 -1.145 RESID 64 (L): CB 42.400 42.400 40.810 1.590 RESID 65 (K): N 121.435 121.435 117.805 3.630 RESID 65 (K): HA 4.380 4.380 4.605 -0.225 RESID 65 (K): C 177.900 177.900 177.103 0.797 RESID 65 (K): CA 56.500 56.500 55.240 1.260 RESID 65 (K): CB 32.700 32.700 31.919 0.781 RESID 65 (K): H 8.349 8.349 8.127 0.222 RESID 66 (T): N 114.569 114.569 115.155 -0.586 RESID 66 (T): HA 4.280 4.280 4.076 0.204 RESID 66 (T): C 179.700 179.700 176.816 2.884 RESID 66 (T): CA 62.300 62.300 66.284 -3.984 RESID 66 (T): CB 69.900 69.900 68.480 1.420 RESID 66 (T): H 8.030 8.030 7.825 0.205 RESID 67 (G): N 110.147 110.147 108.126 2.021 RESID 67 (G): C 180.400 180.400 175.118 5.282 RESID 67 (G): CA 45.600 45.600 46.673 -1.073 RESID 67 (G): H 7.927 7.927 8.721 -0.794 RESID 68 (S): N 115.744 115.744 115.457 0.287 RESID 68 (S): HA 4.440 4.440 4.483 -0.043 RESID 68 (S): C 180.100 180.100 175.301 4.799 RESID 68 (S): CA 58.700 58.700 59.396 -0.696 RESID 68 (S): CB 63.900 63.900 63.713 0.187 RESID 68 (S): H 8.163 8.163 7.575 0.588 RESID 69 (K): N 123.051 123.051 121.658 1.393 RESID 69 (K): HA 4.370 4.370 4.116 0.254 RESID 69 (K): C 178.200 178.200 176.271 1.929 RESID 69 (K): CA 56.300 56.300 58.598 -2.298 RESID 69 (K): CB 33.000 33.000 33.569 -0.569 RESID 69 (K): H 8.420 8.420 8.262 0.158 RESID 70 (V): N 121.188 121.188 113.879 7.309 RESID 70 (V): HA 4.170 4.170 4.159 0.011 RESID 70 (V): C 178.300 178.300 173.839 4.461 RESID 70 (V): CA 62.400 62.400 62.772 -0.372 RESID 70 (V): CB 32.700 32.700 33.888 -1.188 RESID 70 (V): H 8.172 8.172 7.589 0.583 RESID 71 (T): N 117.844 117.844 119.497 -1.653 RESID 71 (T): HA 4.430 4.430 4.320 0.110 RESID 71 (T): C 180.000 180.000 175.788 4.212 RESID 71 (T): CA 61.800 61.800 62.570 -0.770 RESID 71 (T): CB 69.900 69.900 69.083 0.817 RESID 71 (T): H 8.245 8.245 8.285 -0.040 RESID 72 (S): N 118.082 118.082 118.149 -0.067 RESID 72 (S): HA 4.470 4.470 4.164 0.306 RESID 72 (S): C 179.700 179.700 176.516 3.184 RESID 72 (S): CA 58.900 58.900 61.161 -2.261 RESID 72 (S): CB 63.900 63.900 62.572 1.328 RESID 72 (S): H 8.371 8.371 8.520 -0.149 RESID 73 (G): N 110.521 110.521 108.332 2.189 RESID 73 (G): C 179.900 179.900 176.092 3.808 RESID 73 (G): CA 45.900 45.900 46.383 -0.483 RESID 73 (G): H 8.491 8.491 8.494 -0.003 RESID 74 (G): N 108.714 108.714 110.352 -1.638 RESID 74 (G): C 180.500 180.500 176.053 4.447 RESID 74 (G): CA 45.400 45.400 46.815 -1.415 RESID 74 (G): H 8.280 8.280 7.343 0.937 RESID 75 (L): HA 4.280 4.280 3.953 0.327 RESID 75 (L): C 176.800 176.800 179.182 -2.382 RESID 75 (L): CA 58.100 58.100 58.024 0.076 RESID 75 (L): CB 41.800 41.800 41.412 0.388 RESID 76 (A): N 119.596 119.596 121.437 -1.841 RESID 76 (A): HA 4.210 4.210 4.062 0.148 RESID 76 (A): C 174.200 174.200 179.707 -5.507 RESID 76 (A): CA 55.000 55.000 54.688 0.312 RESID 76 (A): CB 18.500 18.500 18.744 -0.244 RESID 76 (A): H 8.335 8.335 7.762 0.573 RESID 77 (L): N 119.937 119.937 120.612 -0.675 RESID 77 (L): HA 4.030 4.030 3.910 0.120 RESID 77 (L): C 177.100 177.100 178.991 -1.891 RESID 77 (L): CA 57.800 57.800 58.026 -0.227 RESID 77 (L): CB 41.500 41.500 41.850 -0.350 RESID 77 (L): H 7.672 7.672 8.514 -0.842 RESID 78 (R): N 119.483 119.483 118.868 0.615 RESID 78 (R): HA 4.270 4.270 3.733 0.537 RESID 78 (R): C 175.900 175.900 178.057 -2.157 RESID 78 (R): CA 59.900 59.900 59.484 0.416 RESID 78 (R): CB 31.000 31.000 29.898 1.102 RESID 78 (R): H 7.530 7.530 8.527 -0.998 RESID 79 (E): N 116.785 116.785 118.267 -1.482 RESID 79 (E): HA 3.930 3.930 4.125 -0.195 RESID 79 (E): C 175.600 175.600 178.099 -2.499 RESID 79 (E): CA 59.800 59.800 58.622 1.178 RESID 79 (E): CB 29.900 29.900 29.630 0.270 RESID 79 (E): H 8.658 8.658 7.580 1.078 RESID 80 (A): N 122.085 122.085 121.477 0.608 RESID 80 (A): HA 4.180 4.180 4.118 0.062 RESID 80 (A): C 175.400 175.400 178.988 -3.588 RESID 80 (A): CA 55.000 55.000 54.837 0.162 RESID 80 (A): CB 18.300 18.300 18.578 -0.278 RESID 80 (A): H 7.815 7.815 8.247 -0.432 RESID 81 (K): N 116.005 116.005 118.882 -2.877 RESID 81 (K): HA 3.840 3.840 4.093 -0.253 RESID 81 (K): C 176.000 176.000 179.248 -3.248 RESID 81 (K): CA 61.400 61.400 59.403 1.997 RESID 81 (K): CB 33.600 33.600 32.154 1.446 RESID 81 (K): H 8.123 8.123 7.296 0.827 RESID 82 (V): N 116.948 116.948 120.056 -3.108 RESID 82 (V): HA 3.430 3.430 3.690 -0.260 RESID 82 (V): C 177.000 177.000 178.085 -1.085 RESID 82 (V): CA 68.400 68.400 65.970 2.430 RESID 82 (V): CB 31.500 31.500 30.768 0.732 RESID 82 (V): H 8.069 8.069 7.967 0.102 RESID 83 (Q): N 118.325 118.325 118.066 0.259 RESID 83 (Q): HA 3.960 3.960 4.004 -0.044 RESID 83 (Q): C 175.800 175.800 178.228 -2.428 RESID 83 (Q): CA 59.200 59.200 58.546 0.654 RESID 83 (Q): CB 28.500 28.500 28.203 0.297 RESID 83 (Q): H 8.398 8.398 7.642 0.756 RESID 84 (A): N 120.436 120.436 122.666 -2.230 RESID 84 (A): HA 3.750 3.750 4.098 -0.348 RESID 84 (A): C 174.100 174.100 179.553 -5.453 RESID 84 (A): CA 55.400 55.400 55.037 0.363 RESID 84 (A): CB 18.500 18.500 18.159 0.341 RESID 84 (A): H 8.527 8.527 8.407 0.120 RESID 85 (I): N 122.678 122.678 119.384 3.294 RESID 85 (I): HA 3.450 3.450 3.694 -0.244 RESID 85 (I): C 176.100 176.100 178.467 -2.367 RESID 85 (I): CA 66.700 66.700 64.664 2.036 RESID 85 (I): CB 38.400 38.400 37.356 1.044 RESID 85 (I): H 8.470 8.470 7.762 0.708 RESID 86 (V): N 124.347 124.347 119.009 5.338 RESID 86 (V): HA 3.680 3.680 3.613 0.067 RESID 86 (V): C 174.500 174.500 178.455 -3.955 RESID 86 (V): CA 66.900 66.900 66.801 0.099 RESID 86 (V): CB 31.600 31.600 30.750 0.850 RESID 86 (V): H 8.801 8.801 7.593 1.208 RESID 87 (E): N 117.844 117.844 118.837 -0.993 RESID 87 (E): HA 4.250 4.250 4.107 0.143 RESID 87 (E): C 174.500 174.500 179.005 -4.505 RESID 87 (E): CA 58.700 58.700 59.297 -0.597 RESID 87 (E): CB 28.300 28.300 29.587 -1.287 RESID 87 (E): H 8.242 8.242 8.260 -0.018 RESID 88 (T): N 118.937 118.937 112.509 6.428 RESID 88 (T): HA 4.300 4.300 4.133 0.167 RESID 88 (T): C 177.800 177.800 176.987 0.813 RESID 88 (T): CA 67.600 67.600 66.010 1.590 RESID 88 (T): CB 67.800 67.800 68.624 -0.824 RESID 88 (T): H 8.301 8.301 8.117 0.184 RESID 89 (G): N 109.651 109.651 109.246 0.405 RESID 89 (G): C 178.500 178.500 175.801 2.699 RESID 89 (G): CA 47.500 47.500 46.644 0.856 RESID 89 (G): H 8.510 8.510 8.512 -0.002 RESID 90 (K): N 120.353 120.353 121.768 -1.415 RESID 90 (K): HA 4.090 4.090 4.074 0.016 RESID 90 (K): C 175.400 175.400 179.180 -3.780 RESID 90 (K): CA 60.000 60.000 58.840 1.160 RESID 90 (K): CB 32.300 32.300 32.340 -0.040 RESID 90 (K): H 7.357 7.357 7.401 -0.044 RESID 91 (F): N 120.335 120.335 121.774 -1.439 RESID 91 (F): HA 4.420 4.420 4.267 0.153 RESID 91 (F): C 177.900 177.900 176.546 1.354 RESID 91 (F): CA 60.900 60.900 60.551 0.349 RESID 91 (F): CB 39.900 39.900 39.337 0.562 RESID 91 (F): H 7.322 7.322 7.630 -0.308 RESID 92 (L): N 118.312 118.312 119.646 -1.334 RESID 92 (L): HA 3.720 3.720 3.965 -0.245 RESID 92 (L): C 176.300 176.300 178.419 -2.119 RESID 92 (L): CA 57.700 57.700 57.356 0.344 RESID 92 (L): CB 40.400 40.400 41.772 -1.372 RESID 92 (L): H 8.477 8.477 8.064 0.413 RESID 93 (K): N 118.505 118.505 117.361 1.144 RESID 93 (K): HA 4.100 4.100 4.128 -0.028 RESID 93 (K): C 176.400 176.400 178.484 -2.084 RESID 93 (K): CA 58.800 58.800 58.474 0.326 RESID 93 (K): CB 31.800 31.800 32.555 -0.755 RESID 93 (K): H 7.548 7.548 7.457 0.091 RESID 94 (I): N 121.209 121.209 120.317 0.892 RESID 94 (I): HA 3.810 3.810 3.694 0.116 RESID 94 (I): C 176.300 176.300 177.348 -1.048 RESID 94 (I): CA 64.500 64.500 64.155 0.345 RESID 94 (I): CB 36.900 36.900 38.245 -1.345 RESID 94 (I): H 7.177 7.177 7.257 -0.080 RESID 95 (I): N 119.493 119.493 120.540 -1.047 RESID 95 (I): HA 3.460 3.460 3.392 0.068 RESID 95 (I): C 177.900 177.900 176.947 0.953 RESID 95 (I): CA 63.500 63.500 64.721 -1.221 RESID 95 (I): CB 35.200 35.200 38.170 -2.970 RESID 95 (I): H 7.468 7.468 7.644 -0.176 RESID 96 (E): N 118.928 118.928 120.318 -1.390 RESID 96 (E): HA 3.800 3.800 3.860 -0.060 RESID 96 (E): C 177.800 177.800 178.308 -0.508 RESID 96 (E): CA 59.600 59.600 60.035 -0.435 RESID 96 (E): CB 30.200 30.200 29.352 0.848 RESID 96 (E): H 7.665 7.665 7.719 -0.054 RESID 97 (E): N 117.358 117.358 115.470 1.888 RESID 97 (E): HA 3.910 3.910 4.164 -0.254 RESID 97 (E): C 174.400 174.400 178.037 -3.637 RESID 97 (E): CA 59.700 59.700 58.252 1.448 RESID 97 (E): CB 29.900 29.900 28.995 0.905 RESID 97 (E): H 8.153 8.153 7.890 0.263 RESID 98 (E): N 117.859 117.859 119.839 -1.980 RESID 98 (E): HA 4.010 4.010 4.222 -0.212 RESID 98 (E): C 175.800 175.800 178.519 -2.719 RESID 98 (E): CA 58.500 58.500 58.352 0.148 RESID 98 (E): CB 29.200 29.200 29.759 -0.559 RESID 98 (E): H 8.635 8.635 7.708 0.927 RESID 99 (A): N 122.185 122.185 122.804 -0.619 RESID 99 (A): HA 4.010 4.010 3.917 0.093 RESID 99 (A): C 175.100 175.100 179.815 -4.715 RESID 99 (A): CA 55.900 55.900 54.583 1.317 RESID 99 (A): CB 18.500 18.500 18.223 0.277 RESID 99 (A): H 8.863 8.863 8.068 0.795 RESID 100 (L): N 115.150 115.150 118.838 -3.688 RESID 100 (L): HA 4.030 4.030 4.196 -0.166 RESID 100 (L): C 173.900 173.900 178.735 -4.835 RESID 100 (L): CA 57.700 57.700 57.329 0.371 RESID 100 (L): CB 41.500 41.500 41.777 -0.277 RESID 100 (L): H 8.108 8.108 7.802 0.306 RESID 101 (K): N 119.647 119.647 120.368 -0.721 RESID 101 (K): HA 4.130 4.130 4.052 0.078 RESID 101 (K): C 176.200 176.200 178.501 -2.301 RESID 101 (K): CA 59.200 59.200 58.861 0.339 RESID 101 (K): CB 32.800 32.800 32.007 0.793 RESID 101 (K): H 7.636 7.636 7.784 -0.148 RESID 102 (L): N 117.240 117.240 119.064 -1.824 RESID 102 (L): HA 4.470 4.470 4.079 0.391 RESID 102 (L): C 176.500 176.500 178.306 -1.806 RESID 102 (L): CA 54.300 54.300 56.331 -2.031 RESID 102 (L): CB 43.500 43.500 40.950 2.550 RESID 102 (L): H 7.446 7.446 7.714 -0.268 RESID 103 (K): N 122.129 122.129 121.002 1.127 RESID 103 (K): HA 4.010 4.010 4.007 0.003 RESID 103 (K): C 177.100 177.100 178.127 -1.027 RESID 103 (K): CA 60.600 60.600 59.723 0.877 RESID 103 (K): CB 32.900 32.900 32.402 0.498 RESID 103 (K): H 7.610 7.610 7.957 -0.347 RESID 104 (E): N 115.818 115.818 115.555 0.263 RESID 104 (E): HA 4.510 4.510 4.143 0.367 RESID 104 (E): C 177.000 177.000 178.511 -1.511 RESID 104 (E): CA 57.700 57.700 58.551 -0.851 RESID 104 (E): CB 30.200 30.200 29.316 0.884 RESID 104 (E): H 8.715 8.715 7.840 0.875 RESID 105 (T): N 108.241 108.241 109.777 -1.536 RESID 105 (T): HA 4.500 4.500 4.174 0.326 RESID 105 (T): C 178.700 178.700 176.335 2.365 RESID 105 (T): CA 62.100 62.100 63.114 -1.014 RESID 105 (T): CB 70.500 70.500 69.239 1.261 RESID 105 (T): H 7.742 7.742 7.355 0.387 RESID 106 (G): N 111.035 111.035 111.648 -0.613 RESID 106 (G): C 181.400 181.400 174.226 7.174 RESID 106 (G): CA 45.700 45.700 45.986 -0.286 RESID 106 (G): H 8.763 8.763 8.860 -0.097 RESID 107 (N): N 119.034 119.034 120.575 -1.541 RESID 107 (N): HA 5.140 5.140 4.676 0.464 RESID 107 (N): C 179.200 179.200 176.546 2.654 RESID 107 (N): CA 51.500 51.500 52.777 -1.277 RESID 107 (N): CB 40.500 40.500 37.262 3.238 RESID 107 (N): H 8.335 8.335 7.693 0.642 RESID 108 (S): N 116.036 116.036 120.534 -4.498 RESID 108 (S): HA 4.470 4.470 4.194 0.276 RESID 108 (S): C 178.600 178.600 176.440 2.160 RESID 108 (S): CA 61.600 61.600 62.475 -0.875 RESID 108 (S): CB 63.200 63.200 62.855 0.345 RESID 108 (S): H 8.764 8.764 8.126 0.638 RESID 109 (G): N 107.511 107.511 110.018 -2.507 RESID 109 (G): C 177.800 177.800 176.407 1.393 RESID 109 (G): CA 47.200 47.200 47.078 0.122 RESID 109 (G): H 8.506 8.506 8.517 -0.011 RESID 110 (Q): N 121.225 121.225 121.891 -0.666 RESID 110 (Q): HA 4.080 4.080 4.105 -0.025 RESID 110 (Q): C 176.100 176.100 178.345 -2.245 RESID 110 (Q): CA 58.500 58.500 58.115 0.385 RESID 110 (Q): CB 28.300 28.300 28.287 0.013 RESID 110 (Q): H 7.829 7.829 7.576 0.253 RESID 111 (F): N 118.777 118.777 119.805 -1.028 RESID 111 (F): HA 4.350 4.350 4.285 0.065 RESID 111 (F): CA 61.800 61.800 61.864 -0.064 RESID 111 (F): CB 38.000 38.000 39.173 -1.173 RESID 111 (F): H 7.113 7.113 8.373 -1.260 RESID 112 (L): N 121.001 121.001 119.663 1.338 RESID 112 (L): HA 4.290 4.290 4.064 0.226 RESID 112 (L): C 175.200 175.200 178.572 -3.372 RESID 112 (L): CA 58.200 58.200 58.165 0.035 RESID 112 (L): CB 41.900 41.900 41.130 0.770 RESID 112 (L): H 8.348 8.348 8.720 -0.372 RESID 113 (A): N 120.650 120.650 121.878 -1.228 RESID 113 (A): HA 4.280 4.280 4.055 0.225 RESID 113 (A): C 173.200 173.200 179.518 -6.318 RESID 113 (A): CA 55.000 55.000 55.422 -0.422 RESID 113 (A): CB 18.300 18.300 18.192 0.108 RESID 113 (A): H 7.832 7.832 7.484 0.348 RESID 114 (M): N 118.322 118.322 117.990 0.332 RESID 114 (M): HA 4.300 4.300 4.192 0.108 RESID 114 (M): C 177.200 177.200 177.773 -0.573 RESID 114 (M): CA 60.300 60.300 57.875 2.425 RESID 114 (M): CB 34.400 34.400 31.724 2.676 RESID 114 (M): H 7.857 7.857 7.554 0.303 RESID 115 (F): N 121.178 121.178 120.689 0.489 RESID 115 (F): HA 4.160 4.160 4.127 0.033 RESID 115 (F): C 178.100 178.100 177.216 0.884 RESID 115 (F): CA 61.600 61.600 62.008 -0.408 RESID 115 (F): CB 38.600 38.600 39.223 -0.623 RESID 115 (F): H 8.490 8.490 7.922 0.568 RESID 116 (D): N 119.505 119.505 118.809 0.696 RESID 116 (D): HA 4.210 4.210 4.543 -0.333 RESID 116 (D): C 175.200 175.200 177.745 -2.545 RESID 116 (D): CA 57.700 57.700 55.874 1.826 RESID 116 (D): CB 40.100 40.100 41.224 -1.124 RESID 116 (D): H 8.412 8.412 7.952 0.460 RESID 117 (L): N 120.546 120.546 120.326 0.220 RESID 117 (L): HA 4.200 4.200 4.220 -0.020 RESID 117 (L): C 175.800 175.800 178.684 -2.884 RESID 117 (L): CA 57.800 57.800 57.417 0.383 RESID 117 (L): CB 42.200 42.200 42.244 -0.044 RESID 117 (L): H 7.696 7.696 7.412 0.284 RESID 118 (M): N 118.941 118.941 118.775 0.166 RESID 118 (M): HA 4.000 4.000 4.080 -0.080 RESID 118 (M): C 177.000 177.000 177.512 -0.512 RESID 118 (M): CA 60.400 60.400 58.136 2.264 RESID 118 (M): CB 33.400 33.400 32.325 1.075 RESID 118 (M): H 8.158 8.158 8.417 -0.259 RESID 119 (L): N 118.854 118.854 116.813 2.041 RESID 119 (L): HA 3.770 3.770 3.962 -0.192 RESID 119 (L): C 176.000 176.000 178.585 -2.585 RESID 119 (L): CA 57.600 57.600 56.530 1.070 RESID 119 (L): CB 40.900 40.900 41.270 -0.370 RESID 119 (L): H 8.329 8.329 7.761 0.568 RESID 120 (E): N 119.980 119.980 119.732 0.248 RESID 120 (E): HA 4.060 4.060 3.973 0.087 RESID 120 (E): C 174.400 174.400 178.929 -4.529 RESID 120 (E): CA 59.500 59.500 59.316 0.184 RESID 120 (E): CB 29.500 29.500 29.497 0.003 RESID 120 (E): H 7.829 7.829 8.312 -0.483 RESID 121 (V): N 119.691 119.691 118.523 1.168 RESID 121 (V): HA 3.560 3.560 3.696 -0.136 RESID 121 (V): C 176.500 176.500 178.541 -2.041 RESID 121 (V): CA 66.700 66.700 66.287 0.413 RESID 121 (V): CB 30.900 30.900 31.393 -0.493 RESID 121 (V): H 7.839 7.839 7.397 0.442 RESID 122 (V): N 118.770 118.770 112.718 6.052 RESID 122 (V): HA 3.670 3.670 3.757 -0.087 RESID 122 (V): C 175.600 175.600 177.162 -1.562 RESID 122 (V): CA 66.700 66.700 65.046 1.654 RESID 122 (V): CB 31.300 31.300 30.405 0.895 RESID 122 (V): H 8.232 8.232 7.691 0.541 RESID 123 (E): N 122.341 122.341 119.886 2.455 RESID 123 (E): HA 4.270 4.270 4.249 0.021 RESID 123 (E): C 175.000 175.000 178.707 -3.707 RESID 123 (E): CA 59.700 59.700 58.407 1.293 RESID 123 (E): CB 29.600 29.600 29.805 -0.205 RESID 123 (E): H 8.528 8.528 7.563 0.965 RESID 124 (S): N 117.898 117.898 115.726 2.172 RESID 124 (S): C 178.600 178.600 176.725 1.875 RESID 124 (S): CA 62.500 62.500 60.985 1.515 RESID 124 (S): H 7.972 7.972 7.930 0.042 RESID 125 (L): N 118.743 118.743 123.246 -4.503 RESID 125 (L): HA 4.040 4.040 4.197 -0.157 RESID 125 (L): C 175.700 175.700 177.891 -2.191 RESID 125 (L): CA 56.300 56.300 57.109 -0.810 RESID 125 (L): CB 40.900 40.900 41.538 -0.638 RESID 125 (L): H 7.502 7.502 7.555 -0.053 RESID 126 (E): N 120.422 120.422 118.902 1.520 RESID 126 (E): HA 3.910 3.910 4.209 -0.299 RESID 126 (E): C 174.900 174.900 178.872 -3.972 RESID 126 (E): CA 59.500 59.500 58.672 0.828 RESID 126 (E): CB 27.800 27.800 28.518 -0.718 RESID 126 (E): H 8.044 8.044 7.652 0.392 RESID 127 (D): N 119.062 119.062 120.005 -0.943 RESID 127 (D): HA 4.420 4.420 4.376 0.044 RESID 127 (D): C 177.500 177.500 178.165 -0.665 RESID 127 (D): CA 56.400 56.400 56.462 -0.062 RESID 127 (D): CB 40.900 40.900 40.523 0.377 RESID 127 (D): H 7.633 7.633 7.657 -0.024 RESID 128 (V): N 107.545 107.545 114.783 -7.238 RESID 128 (V): HA 4.080 4.080 4.246 -0.166 RESID 128 (V): C 180.900 180.900 176.653 4.247 RESID 128 (V): CA 59.200 59.200 61.704 -2.504 RESID 128 (V): CB 30.500 30.500 30.475 0.025 RESID 128 (V): H 7.100 7.100 7.770 -0.670 RESID 129 (G): N 102.870 102.870 109.177 -6.307 RESID 129 (G): C 180.100 180.100 174.008 6.092 RESID 129 (G): CA 46.100 46.100 45.887 0.213 RESID 129 (G): H 7.375 7.375 7.737 -0.362 RESID 130 (I): N 122.396 122.396 120.738 1.658 RESID 130 (I): HA 4.250 4.250 4.457 -0.207 RESID 130 (I): C 180.500 180.500 173.972 6.528 RESID 130 (I): CA 61.000 61.000 60.002 0.998 RESID 130 (I): CB 36.300 36.300 39.884 -3.584 RESID 130 (I): H 7.527 7.527 7.417 0.110 RESID 131 (I): N 122.963 122.963 124.886 -1.923 RESID 131 (I): HA 4.520 4.520 5.060 -0.540 RESID 131 (I): C 177.300 177.300 175.814 1.486 RESID 131 (I): CA 60.000 60.000 59.055 0.945 RESID 131 (I): CB 40.600 40.600 38.074 2.526 RESID 131 (I): H 7.991 7.991 8.388 -0.397 RESID 132 (G): N 110.999 110.999 113.807 -2.808 RESID 132 (G): C 179.600 179.600 175.336 4.264 RESID 132 (G): CA 46.000 46.000 44.061 1.939 RESID 132 (G): H 8.993 8.993 8.480 0.513 RESID 133 (L): N 121.262 121.262 118.957 2.305 RESID 133 (L): HA 4.190 4.190 4.436 -0.246 RESID 133 (L): C 176.500 176.500 177.809 -1.309 RESID 133 (L): CA 57.500 57.500 54.908 2.592 RESID 133 (L): CB 42.500 42.500 41.593 0.907 RESID 133 (L): H 7.762 7.762 8.366 -0.604 RESID 134 (K): N 119.996 119.996 122.804 -2.808 RESID 134 (K): HA 3.650 3.650 3.867 -0.217 RESID 134 (K): C 177.500 177.500 177.825 -0.325 RESID 134 (K): CA 60.200 60.200 59.214 0.986 RESID 134 (K): CB 32.200 32.200 31.811 0.389 RESID 134 (K): H 9.080 9.080 7.805 1.275 RESID 135 (A): N 118.901 118.901 120.714 -1.813 RESID 135 (A): HA 3.980 3.980 4.030 -0.050 RESID 135 (A): C 174.200 174.200 179.572 -5.372 RESID 135 (A): CA 55.400 55.400 54.783 0.617 RESID 135 (A): CB 18.300 18.300 18.143 0.157 RESID 135 (A): H 8.130 8.130 8.269 -0.139 RESID 136 (R): N 116.841 116.841 117.830 -0.989 RESID 136 (R): HA 4.170 4.170 4.190 -0.020 RESID 136 (R): C 175.700 175.700 178.255 -2.555 RESID 136 (R): CA 58.900 58.900 58.201 0.699 RESID 136 (R): CB 29.900 29.900 30.585 -0.685 RESID 136 (R): H 7.555 7.555 8.070 -0.515 RESID 137 (V): N 119.018 119.018 119.825 -0.807 RESID 137 (V): HA 3.970 3.970 3.866 0.104 RESID 137 (V): C 175.600 175.600 176.804 -1.204 RESID 137 (V): CA 65.500 65.500 64.461 1.039 RESID 137 (V): CB 31.700 31.700 32.100 -0.400 RESID 137 (V): H 8.083 8.083 8.394 -0.311 RESID 138 (L): N 121.618 121.618 117.960 3.658 RESID 138 (L): HA 4.280 4.280 4.133 0.147 RESID 138 (L): C 174.600 174.600 178.678 -4.078 RESID 138 (L): CA 57.800 57.800 57.744 0.056 RESID 138 (L): CB 41.800 41.800 41.419 0.381 RESID 138 (L): H 8.420 8.420 7.272 1.148 RESID 139 (E): N 120.510 120.510 116.316 4.194 RESID 139 (E): HA 4.020 4.020 4.010 0.010 RESID 139 (E): C 175.500 175.500 178.499 -2.999 RESID 139 (E): CA 59.500 59.500 58.522 0.978 RESID 139 (E): CB 29.200 29.200 28.595 0.605 RESID 139 (E): H 8.061 8.061 8.422 -0.361 RESID 140 (E): N 117.765 117.765 120.543 -2.778 RESID 140 (E): HA 4.170 4.170 4.053 0.117 RESID 140 (E): C 176.400 176.400 178.690 -2.290 RESID 140 (E): CA 58.600 58.600 59.292 -0.692 RESID 140 (E): CB 29.400 29.400 29.368 0.032 RESID 140 (E): H 7.844 7.844 7.837 0.007 RESID 141 (S): N 113.130 113.130 113.584 -0.454 RESID 141 (S): HA 4.320 4.320 4.310 0.010 RESID 141 (S): C 179.400 179.400 175.767 3.633 RESID 141 (S): CA 59.300 59.300 60.506 -1.206 RESID 141 (S): CB 63.900 63.900 62.943 0.957 RESID 141 (S): H 7.805 7.805 7.661 0.144 RESID 142 (K): N 121.915 121.915 121.227 0.688 RESID 142 (K): HA 4.030 4.030 4.061 -0.031 RESID 142 (K): C 177.400 177.400 178.560 -1.160 RESID 142 (K): CA 58.600 58.600 58.908 -0.308 RESID 142 (K): CB 32.000 32.000 32.630 -0.630 RESID 142 (K): H 7.420 7.420 7.314 0.106 RESID 143 (N): N 115.338 115.338 115.317 0.021 RESID 143 (N): HA 4.610 4.610 4.599 0.011 RESID 143 (N): C 180.000 180.000 176.143 3.857 RESID 143 (N): CA 54.100 54.100 54.222 -0.122 RESID 143 (N): CB 39.000 39.000 38.841 0.159 RESID 143 (N): H 7.982 7.982 8.048 -0.066 RESID 144 (N): N 117.300 117.300 118.181 -0.881 RESID 144 (N): HA 5.010 5.010 5.146 -0.136 RESID 144 (N): CA 51.000 51.000 50.087 0.912 RESID 144 (N): CB 39.700 39.700 40.482 -0.782 RESID 144 (N): H 7.604 7.604 7.750 -0.146 RESID 145 (P): HA 4.330 4.330 4.397 -0.067 RESID 145 (P): CA 62.500 62.500 62.895 -0.395 RESID 145 (P): CB 32.600 32.600 31.975 0.625 RESID 146 (I): N 122.353 122.353 124.791 -2.438 RESID 146 (I): HA 3.670 3.670 4.016 -0.346 RESID 146 (I): C 181.500 181.500 174.823 6.677 RESID 146 (I): CA 58.100 58.100 60.139 -2.039 RESID 146 (I): CB 32.400 32.400 36.591 -4.191 RESID 146 (I): H 8.325 8.325 8.072 0.253 RESID 147 (N): N 117.423 117.423 122.810 -5.387 RESID 147 (N): HA 4.900 4.900 4.839 0.061 RESID 147 (N): C 180.100 180.100 173.621 6.479 RESID 147 (N): CA 51.600 51.600 53.084 -1.484 RESID 147 (N): CB 38.600 38.600 41.465 -2.865 RESID 147 (N): H 7.642 7.642 8.581 -0.939 RESID 148 (T): N 106.259 106.259 108.973 -2.714 RESID 148 (T): HA 4.060 4.060 4.571 -0.511 RESID 148 (T): C 181.300 181.300 173.852 7.448 RESID 148 (T): CA 58.600 58.600 59.894 -1.294 RESID 148 (T): CB 73.600 73.600 71.089 2.511 RESID 148 (T): H 7.198 7.198 7.305 -0.107 RESID 149 (A): N 122.734 122.734 122.319 0.415 RESID 149 (A): HA 3.200 3.200 3.368 -0.168 RESID 149 (A): C 176.000 176.000 178.468 -2.468 RESID 149 (A): CA 55.300 55.300 53.040 2.260 RESID 149 (A): CB 17.700 17.700 18.919 -1.219 RESID 149 (A): H 7.921 7.921 8.515 -0.594 RESID 150 (E): N 116.169 116.169 120.093 -3.924 RESID 150 (E): HA 3.790 3.790 3.957 -0.167 RESID 150 (E): C 174.600 174.600 178.539 -3.939 RESID 150 (E): CA 60.400 60.400 58.773 1.627 RESID 150 (E): CB 29.000 29.000 28.791 0.209 RESID 150 (E): H 8.642 8.642 8.189 0.453 RESID 151 (R): N 118.824 118.824 118.842 -0.018 RESID 151 (R): HA 4.170 4.170 4.106 0.064 RESID 151 (R): CA 58.600 58.600 58.269 0.331 RESID 151 (R): CB 30.200 30.200 29.876 0.324 RESID 151 (R): H 7.807 7.807 7.642 0.165 RESID 152 (L): HA 3.980 3.980 4.038 -0.058 RESID 152 (L): C 176.200 176.200 178.339 -2.139 RESID 152 (L): CA 57.900 57.900 57.435 0.465 RESID 152 (L): CB 41.500 41.500 41.842 -0.342 RESID 152 (L): H 7.880 7.880 7.580 0.300 RESID 153 (L): N 119.653 119.653 118.705 0.948 RESID 153 (L): HA 3.910 3.910 3.970 -0.060 RESID 153 (L): C 174.800 174.800 178.438 -3.638 RESID 153 (L): CA 57.900 57.900 57.703 0.197 RESID 153 (L): CB 40.400 40.400 41.327 -0.927 RESID 153 (L): H 8.835 8.835 7.440 1.395 RESID 154 (A): N 123.899 123.899 120.339 3.560 RESID 154 (A): HA 4.240 4.240 4.029 0.210 RESID 154 (A): C 174.300 174.300 179.188 -4.888 RESID 154 (A): CA 55.000 55.000 54.750 0.250 RESID 154 (A): CB 17.800 17.800 17.826 -0.026 RESID 154 (A): H 7.883 7.883 7.587 0.296 RESID 155 (A): N 122.881 122.881 120.778 2.103 RESID 155 (A): HA 4.320 4.320 4.117 0.203 RESID 155 (A): C 175.200 175.200 179.412 -4.212 RESID 155 (A): CA 55.100 55.100 55.068 0.032 RESID 155 (A): CB 17.800 17.800 18.445 -0.645 RESID 155 (A): H 7.821 7.821 7.755 0.066 RESID 156 (K): N 119.302 119.302 119.489 -0.187 RESID 156 (K): HA 3.800 3.800 4.080 -0.280 RESID 156 (K): C 176.900 176.900 178.508 -1.608 RESID 156 (K): CA 60.300 60.300 58.895 1.405 RESID 156 (K): CB 31.600 31.600 32.347 -0.747 RESID 156 (K): H 8.587 8.587 7.616 0.971 RESID 157 (A): N 121.797 121.797 121.287 0.510 RESID 157 (A): HA 4.310 4.310 4.000 0.310 RESID 157 (A): C 174.700 174.700 179.782 -5.082 RESID 157 (A): CA 55.000 55.000 55.391 -0.391 RESID 157 (A): CB 17.800 17.800 18.194 -0.394 RESID 157 (A): H 8.219 8.219 7.997 0.222 RESID 158 (Q): N 118.698 118.698 117.361 1.337 RESID 158 (Q): HA 4.140 4.140 4.034 0.106 RESID 158 (Q): C 175.200 175.200 178.541 -3.341 RESID 158 (Q): CA 59.000 59.000 58.734 0.266 RESID 158 (Q): CB 28.100 28.100 28.482 -0.382 RESID 158 (Q): H 7.887 7.887 8.087 -0.200 RESID 159 (I): N 120.466 120.466 120.312 0.154 RESID 159 (I): HA 3.650 3.650 3.660 -0.010 RESID 159 (I): C 176.900 176.900 178.013 -1.113 RESID 159 (I): CA 65.400 65.400 64.494 0.906 RESID 159 (I): CB 37.600 37.600 37.721 -0.121 RESID 159 (I): H 8.033 8.033 7.902 0.131 RESID 160 (E): N 119.910 119.910 119.871 0.039 RESID 160 (E): HA 3.770 3.770 3.983 -0.213 RESID 160 (E): C 175.300 175.300 179.637 -4.337 RESID 160 (E): CA 60.300 60.300 59.564 0.736 RESID 160 (E): CB 30.100 30.100 29.489 0.611 RESID 160 (E): H 8.900 8.900 8.601 0.299 RESID 161 (N): N 118.514 118.514 117.523 0.991 RESID 161 (N): HA 4.470 4.470 4.451 0.019 RESID 161 (N): C 176.800 176.800 177.736 -0.936 RESID 161 (N): CA 56.500 56.500 55.570 0.930 RESID 161 (N): CB 38.100 38.100 37.905 0.195 RESID 161 (N): H 8.514 8.514 8.337 0.177 RESID 162 (Q): N 119.095 119.095 119.231 -0.136 RESID 162 (Q): HA 4.120 4.120 4.128 -0.008 RESID 162 (Q): C 175.200 175.200 177.953 -2.753 RESID 162 (Q): CA 58.900 58.900 58.385 0.515 RESID 162 (Q): CB 28.900 28.900 28.357 0.543 RESID 162 (Q): H 7.955 7.955 7.558 0.397 RESID 163 (L): N 118.907 118.907 117.654 1.253 RESID 163 (L): HA 4.010 4.010 4.103 -0.093 RESID 163 (L): C 176.400 176.400 178.426 -2.026 RESID 163 (L): CA 57.800 57.800 58.620 -0.820 RESID 163 (L): CB 40.700 40.700 41.373 -0.673 RESID 163 (L): H 8.687 8.687 7.636 1.051 RESID 164 (K): N 120.683 120.683 118.255 2.428 RESID 164 (K): HA 4.000 4.000 4.095 -0.095 RESID 164 (K): C 176.100 176.100 178.765 -2.665 RESID 164 (K): CA 60.000 60.000 58.917 1.083 RESID 164 (K): CB 32.300 32.300 32.137 0.163 RESID 164 (K): H 8.034 8.034 7.490 0.544 RESID 165 (V): N 119.207 119.207 119.726 -0.519 RESID 165 (V): HA 3.750 3.750 3.812 -0.062 RESID 165 (V): C 175.900 175.900 177.651 -1.751 RESID 165 (V): CA 66.100 66.100 66.013 0.087 RESID 165 (V): CB 31.700 31.700 32.385 -0.685 RESID 165 (V): H 7.336 7.336 7.781 -0.445 RESID 166 (V): N 119.062 119.062 115.184 3.878 RESID 166 (V): HA 3.590 3.590 3.747 -0.157 RESID 166 (V): C 176.000 176.000 176.709 -0.709 RESID 166 (V): CA 66.600 66.600 65.355 1.246 RESID 166 (V): CB 31.500 31.500 31.622 -0.122 RESID 166 (V): H 7.640 7.640 7.917 -0.277 RESID 167 (K): N 121.073 121.073 119.215 1.858 RESID 167 (K): HA 3.650 3.650 4.093 -0.443 RESID 167 (K): C 175.100 175.100 179.149 -4.049 RESID 167 (K): CA 60.600 60.600 58.988 1.612 RESID 167 (K): CB 33.000 33.000 32.862 0.138 RESID 167 (K): H 8.717 8.717 7.868 0.849 RESID 168 (E): N 119.578 119.578 118.237 1.341 RESID 168 (E): HA 4.070 4.070 4.109 -0.039 RESID 168 (E): C 175.400 175.400 178.714 -3.314 RESID 168 (E): CA 59.100 59.100 58.683 0.417 RESID 168 (E): CB 29.200 29.200 28.947 0.253 RESID 168 (E): H 8.366 8.366 7.876 0.490 RESID 169 (K): N 118.505 118.505 119.372 -0.867 RESID 169 (K): HA 4.170 4.170 3.995 0.175 RESID 169 (K): C 177.100 177.100 177.685 -0.585 RESID 169 (K): CA 57.900 57.900 58.074 -0.174 RESID 169 (K): CB 32.100 32.100 31.968 0.131 RESID 169 (K): H 7.873 7.873 7.570 0.303 RESID 170 (Q): N 114.942 114.942 115.841 -0.899 RESID 170 (Q): HA 4.180 4.180 4.305 -0.125 RESID 170 (Q): C 178.500 178.500 177.112 1.388 RESID 170 (Q): CA 55.300 55.300 56.384 -1.084 RESID 170 (Q): CB 27.600 27.600 27.516 0.084 RESID 170 (Q): H 7.674 7.674 7.504 0.170 RESID 171 (N): N 116.214 116.214 119.144 -2.930 RESID 171 (N): HA 4.540 4.540 4.533 0.007 RESID 171 (N): C 180.300 180.300 175.843 4.457 RESID 171 (N): CA 53.900 53.900 55.679 -1.779 RESID 171 (N): CB 38.100 38.100 39.047 -0.947 RESID 171 (N): H 7.720 7.720 7.894 -0.174 RESID 172 (I): N 119.025 119.025 115.089 3.936 RESID 172 (I): HA 4.240 4.240 4.156 0.084 RESID 172 (I): C 178.400 178.400 174.141 4.259 RESID 172 (I): CA 60.300 60.300 61.385 -1.085 RESID 172 (I): CB 38.400 38.400 37.908 0.492 RESID 172 (I): H 8.267 8.267 7.895 0.372 RESID 173 (E): N 124.603 124.603 120.704 3.899 RESID 173 (E): HA 4.260 4.260 4.397 -0.137 RESID 173 (E): C 178.300 178.300 177.341 0.959 RESID 173 (E): CA 56.600 56.600 56.275 0.325 RESID 173 (E): CB 30.200 30.200 30.602 -0.401 RESID 173 (E): H 8.502 8.502 7.466 1.036 RESID 174 (N): N 120.404 120.404 118.569 1.835 RESID 174 (N): HA 4.700 4.700 4.660 0.040 RESID 174 (N): C 178.800 178.800 177.592 1.208 RESID 174 (N): CA 53.400 53.400 55.409 -2.009 RESID 174 (N): CB 38.800 38.800 38.437 0.363 RESID 174 (N): H 8.546 8.546 8.522 0.024 RESID 175 (G): N 109.651 109.651 106.073 3.578 RESID 175 (G): C 179.500 179.500 173.887 5.613 RESID 175 (G): CA 45.700 45.700 45.284 0.416 RESID 175 (G): H 8.513 8.513 8.280 0.233 RESID 176 (G): N 108.998 108.998 108.435 0.563 RESID 176 (G): C 180.500 180.500 173.111 7.389 RESID 176 (G): CA 45.400 45.400 45.459 -0.059 RESID 176 (G): H 8.445 8.445 8.017 0.428 RESID 177 (E): N 120.799 120.799 124.070 -3.271 RESID 177 (E): HA 4.270 4.270 4.273 -0.003 RESID 177 (E): C 177.900 177.900 175.634 2.266 RESID 177 (E): CA 56.700 56.700 55.530 1.170 RESID 177 (E): CB 30.200 30.200 30.483 -0.283 RESID 177 (E): H 8.353 8.353 8.097 0.256 RESID 178 (K): N 122.519 122.519 125.946 -3.427 RESID 178 (K): HA 4.290 4.290 4.411 -0.121 RESID 178 (K): C 177.900 177.900 176.644 1.256 RESID 178 (K): CA 56.500 56.500 55.359 1.141 RESID 178 (K): CB 32.700 32.700 32.821 -0.121 RESID 178 (K): H 8.390 8.390 8.412 -0.022 RESID 179 (K): N 122.058 122.058 123.170 -1.112 RESID 179 (K): HA 4.260 4.260 4.125 0.135 RESID 179 (K): C 178.300 178.300 176.642 1.658 RESID 179 (K): CA 56.500 56.500 57.711 -1.211 RESID 179 (K): CB 32.700 32.700 32.541 0.159 RESID 179 (K): H 8.295 8.295 8.853 -0.558 RESID 180 (N): N 119.356 119.356 116.755 2.601 RESID 180 (N): HA 4.700 4.700 4.783 -0.083 RESID 180 (N): C 179.700 179.700 174.903 4.797 RESID 180 (N): CA 53.200 53.200 52.777 0.423 RESID 180 (N): CB 38.700 38.700 40.429 -1.729 RESID 180 (N): H 8.424 8.424 7.908 0.516 RESID 181 (N): N 119.561 119.561 122.785 -3.224 RESID 181 (N): HA 4.690 4.690 4.458 0.232 RESID 181 (N): C 179.200 179.200 176.635 2.565 RESID 181 (N): CA 53.300 53.300 55.624 -2.324 RESID 181 (N): CB 38.700 38.700 38.393 0.307 RESID 181 (N): H 8.394 8.394 8.891 -0.497 RESID 182 (K): N 121.540 121.540 119.335 2.205 RESID 182 (K): HA 4.320 4.320 4.117 0.203 RESID 182 (K): C 177.900 177.900 177.252 0.648 RESID 182 (K): CA 56.500 56.500 57.343 -0.843 RESID 182 (K): CB 32.800 32.800 31.927 0.873 RESID 182 (K): H 8.304 8.304 8.283 0.021 RESID 183 (S): N 116.603 116.603 116.249 0.354 RESID 183 (S): HA 4.460 4.460 4.348 0.112 RESID 183 (S): C 180.300 180.300 173.761 6.539 RESID 183 (S): CA 58.700 58.700 58.086 0.614 RESID 183 (S): CB 63.800 63.800 62.354 1.446 RESID 183 (S): H 8.257 8.257 7.562 0.695 RESID 184 (K): N 123.544 123.544 126.934 -3.390 RESID 184 (K): HA 4.330 4.330 4.407 -0.077 RESID 184 (K): C 178.300 178.300 176.995 1.305 RESID 184 (K): CA 56.400 56.400 56.278 0.122 RESID 184 (K): CB 33.000 33.000 32.241 0.759 RESID 184 (K): H 8.309 8.309 8.429 -0.120 RESID 185 (K): N 122.892 122.892 122.741 0.151 RESID 185 (K): HA 4.280 4.280 4.231 0.049 RESID 185 (K): C 178.300 178.300 177.699 0.601 RESID 185 (K): CA 56.300 56.300 57.837 -1.537 RESID 185 (K): CB 33.200 33.200 32.543 0.657 RESID 185 (K): H 8.265 8.265 8.497 -0.232 RESID 186 (K): N 123.989 123.989 120.447 3.542 RESID 186 (K): HA 4.290 4.290 4.063 0.227 RESID 186 (K): C 179.100 179.100 176.665 2.435 RESID 186 (K): CA 56.400 56.400 57.900 -1.500 RESID 186 (K): CB 33.100 33.100 32.431 0.669 RESID 186 (K): H 8.357 8.357 8.288 0.069 N HA C CA CB H RESID 23 (I): 1.087 0.254 1.038 -0.637 1.581 -0.334 RESID 24 (G): 5.015 ----- 5.590 -0.540 ----- 0.205 RESID 25 (L): 1.749 -0.174 0.368 1.833 -0.147 0.602 RESID 26 (V): 3.979 -0.405 1.712 2.251 -1.874 0.142 RESID 27 (E): -0.889 -0.062 1.426 1.280 2.522 -0.427 RESID 28 (R): 7.052 0.313 2.592 -0.539 1.090 -0.180 RESID 29 (T): 2.362 -0.312 5.756 1.637 -0.610 0.584 RESID 30 (N): -2.481 0.204 2.167 -0.290 0.488 -0.264 RESID 31 (A): 0.390 0.237 -3.345 0.535 0.337 0.421 RESID 32 (A): 2.750 0.135 -4.610 1.672 -1.079 0.365 RESID 33 (L): 3.472 0.275 -2.009 1.223 1.552 0.138 RESID 34 (E): 2.447 0.017 -2.559 0.861 0.217 -0.129 RESID 35 (S): -1.367 -0.022 ----- 0.545 -0.208 -0.214 RESID 36 (S): 1.404 0.157 0.410 1.833 ----- 0.015 RESID 37 (S): 1.413 0.580 2.976 0.510 -0.326 0.226 RESID 38 (K): 4.749 0.017 -2.766 1.091 0.326 0.231 RESID 39 (D): -0.290 0.114 -2.083 0.180 0.178 0.490 RESID 40 (L): 0.497 0.338 -2.278 -0.031 -0.326 0.408 RESID 41 (K): 2.600 -0.204 -4.110 1.603 0.091 0.652 RESID 42 (N): -0.051 -0.072 -0.299 1.596 -0.182 0.006 RESID 43 (K): 1.493 0.084 -2.837 0.847 0.756 -0.226 RESID 44 (I): 0.370 -0.195 -0.015 1.310 -1.399 1.232 RESID 45 (L): 0.598 0.262 -3.088 0.251 0.315 -0.795 RESID 46 (K): 1.929 -0.118 -3.113 1.133 -0.621 0.284 RESID 47 (I): 2.974 -0.195 -2.817 2.413 1.609 0.170 RESID 48 (K): 0.919 -0.033 -3.208 0.361 0.603 0.557 RESID 49 (K): 3.029 0.057 -4.030 0.809 0.219 0.895 RESID 50 (E): 1.405 0.046 -3.677 -0.348 -0.400 0.854 RESID 51 (A): 0.379 0.109 -5.750 -0.222 -0.313 0.486 RESID 52 (T): 0.593 0.351 -1.697 -0.874 0.780 0.738 RESID 53 (G): 0.973 ----- 4.393 0.060 ----- 0.519 RESID 54 (K): -1.502 0.130 1.549 1.299 1.372 -0.771 RESID 55 (G): -1.029 ----- 6.030 -0.369 ----- 0.002 RESID 56 (V): 5.706 -0.560 4.397 2.059 -1.275 0.752 RESID 57 (L): 6.327 -0.120 0.805 -0.808 -1.153 0.064 RESID 58 (F): -1.010 -0.229 1.930 0.233 -0.289 -0.541 RESID 59 (E): -0.054 -0.130 1.024 -0.438 0.333 0.330 RESID 60 (A): 2.307 0.036 -0.735 -1.014 0.265 0.228 RESID 61 (F): 2.204 0.702 4.546 -1.360 1.309 0.470 RESID 62 (T): -5.061 -0.051 5.899 -0.473 0.757 -0.087 RESID 63 (G): -2.036 ----- 6.873 0.441 ----- 0.693 RESID 64 (L): ----- 0.387 1.810 -1.145 1.590 ----- RESID 65 (K): 3.630 -0.225 0.797 1.260 0.781 0.222 RESID 66 (T): -0.586 0.204 2.884 -3.984 1.420 0.205 RESID 67 (G): 2.021 ----- 5.282 -1.073 ----- -0.794 RESID 68 (S): 0.287 -0.043 4.799 -0.696 0.187 0.588 RESID 69 (K): 1.393 0.254 1.929 -2.298 -0.569 0.158 RESID 70 (V): 7.309 0.011 4.461 -0.372 -1.188 0.583 RESID 71 (T): -1.653 0.110 4.212 -0.770 0.817 -0.040 RESID 72 (S): -0.067 0.306 3.184 -2.261 1.328 -0.149 RESID 73 (G): 2.189 ----- 3.808 -0.483 ----- -0.003 RESID 74 (G): -1.638 ----- 4.447 -1.415 ----- 0.937 RESID 75 (L): ----- 0.327 -2.382 0.076 0.388 ----- RESID 76 (A): -1.841 0.148 -5.507 0.312 -0.244 0.573 RESID 77 (L): -0.675 0.120 -1.891 -0.227 -0.350 -0.842 RESID 78 (R): 0.615 0.537 -2.157 0.416 1.102 -0.998 RESID 79 (E): -1.482 -0.195 -2.499 1.178 0.270 1.078 RESID 80 (A): 0.608 0.062 -3.588 0.162 -0.278 -0.432 RESID 81 (K): -2.877 -0.253 -3.248 1.997 1.446 0.827 RESID 82 (V): -3.108 -0.260 -1.085 2.430 0.732 0.102 RESID 83 (Q): 0.259 -0.044 -2.428 0.654 0.297 0.756 RESID 84 (A): -2.230 -0.348 -5.453 0.363 0.341 0.120 RESID 85 (I): 3.294 -0.244 -2.367 2.036 1.044 0.708 RESID 86 (V): 5.338 0.067 -3.955 0.099 0.850 1.208 RESID 87 (E): -0.993 0.143 -4.505 -0.597 -1.287 -0.018 RESID 88 (T): 6.428 0.167 0.813 1.590 -0.824 0.184 RESID 89 (G): 0.405 ----- 2.699 0.856 ----- -0.002 RESID 90 (K): -1.415 0.016 -3.780 1.160 -0.040 -0.044 RESID 91 (F): -1.439 0.153 1.354 0.349 0.562 -0.308 RESID 92 (L): -1.334 -0.245 -2.119 0.344 -1.372 0.413 RESID 93 (K): 1.144 -0.028 -2.084 0.326 -0.755 0.091 RESID 94 (I): 0.892 0.116 -1.048 0.345 -1.345 -0.080 RESID 95 (I): -1.047 0.068 0.953 -1.221 -2.970 -0.176 RESID 96 (E): -1.390 -0.060 -0.508 -0.435 0.848 -0.054 RESID 97 (E): 1.888 -0.254 -3.637 1.448 0.905 0.263 RESID 98 (E): -1.980 -0.212 -2.719 0.148 -0.559 0.927 RESID 99 (A): -0.619 0.093 -4.715 1.317 0.277 0.795 RESID 100 (L): -3.688 -0.166 -4.835 0.371 -0.277 0.306 RESID 101 (K): -0.721 0.078 -2.301 0.339 0.793 -0.148 RESID 102 (L): -1.824 0.391 -1.806 -2.031 2.550 -0.268 RESID 103 (K): 1.127 0.003 -1.027 0.877 0.498 -0.347 RESID 104 (E): 0.263 0.367 -1.511 -0.851 0.884 0.875 RESID 105 (T): -1.536 0.326 2.365 -1.014 1.261 0.387 RESID 106 (G): -0.613 ----- 7.174 -0.286 ----- -0.097 RESID 107 (N): -1.541 0.464 2.654 -1.277 3.238 0.642 RESID 108 (S): -4.498 0.276 2.160 -0.875 0.345 0.638 RESID 109 (G): -2.507 ----- 1.393 0.122 ----- -0.011 RESID 110 (Q): -0.666 -0.025 -2.245 0.385 0.013 0.253 RESID 111 (F): -1.028 0.065 ----- -0.064 -1.173 -1.260 RESID 112 (L): 1.338 0.226 -3.372 0.035 0.770 -0.372 RESID 113 (A): -1.228 0.225 -6.318 -0.422 0.108 0.348 RESID 114 (M): 0.332 0.108 -0.573 2.425 2.676 0.303 RESID 115 (F): 0.489 0.033 0.884 -0.408 -0.623 0.568 RESID 116 (D): 0.696 -0.333 -2.545 1.826 -1.124 0.460 RESID 117 (L): 0.220 -0.020 -2.884 0.383 -0.044 0.284 RESID 118 (M): 0.166 -0.080 -0.512 2.264 1.075 -0.259 RESID 119 (L): 2.041 -0.192 -2.585 1.070 -0.370 0.568 RESID 120 (E): 0.248 0.087 -4.529 0.184 0.003 -0.483 RESID 121 (V): 1.168 -0.136 -2.041 0.413 -0.493 0.442 RESID 122 (V): 6.052 -0.087 -1.562 1.654 0.895 0.541 RESID 123 (E): 2.455 0.021 -3.707 1.293 -0.205 0.965 RESID 124 (S): 2.172 ----- 1.875 1.515 ----- 0.042 RESID 125 (L): -4.503 -0.157 -2.191 -0.810 -0.638 -0.053 RESID 126 (E): 1.520 -0.299 -3.972 0.828 -0.718 0.392 RESID 127 (D): -0.943 0.044 -0.665 -0.062 0.377 -0.024 RESID 128 (V): -7.238 -0.166 4.247 -2.504 0.025 -0.670 RESID 129 (G): -6.307 ----- 6.092 0.213 ----- -0.362 RESID 130 (I): 1.658 -0.207 6.528 0.998 -3.584 0.110 RESID 131 (I): -1.923 -0.540 1.486 0.945 2.526 -0.397 RESID 132 (G): -2.808 ----- 4.264 1.939 ----- 0.513 RESID 133 (L): 2.305 -0.246 -1.309 2.592 0.907 -0.604 RESID 134 (K): -2.808 -0.217 -0.325 0.986 0.389 1.275 RESID 135 (A): -1.813 -0.050 -5.372 0.617 0.157 -0.139 RESID 136 (R): -0.989 -0.020 -2.555 0.699 -0.685 -0.515 RESID 137 (V): -0.807 0.104 -1.204 1.039 -0.400 -0.311 RESID 138 (L): 3.658 0.147 -4.078 0.056 0.381 1.148 RESID 139 (E): 4.194 0.010 -2.999 0.978 0.605 -0.361 RESID 140 (E): -2.778 0.117 -2.290 -0.692 0.032 0.007 RESID 141 (S): -0.454 0.010 3.633 -1.206 0.957 0.144 RESID 142 (K): 0.688 -0.031 -1.160 -0.308 -0.630 0.106 RESID 143 (N): 0.021 0.011 3.857 -0.122 0.159 -0.066 RESID 144 (N): -0.881 -0.136 ----- 0.912 -0.782 -0.146 RESID 145 (P): ----- -0.067 ----- -0.395 0.625 ----- RESID 146 (I): -2.438 -0.346 6.677 -2.039 -4.191 0.253 RESID 147 (N): -5.387 0.061 6.479 -1.484 -2.865 -0.939 RESID 148 (T): -2.714 -0.511 7.448 -1.294 2.511 -0.107 RESID 149 (A): 0.415 -0.168 -2.468 2.260 -1.219 -0.594 RESID 150 (E): -3.924 -0.167 -3.939 1.627 0.209 0.453 RESID 151 (R): -0.018 0.064 ----- 0.331 0.324 0.165 RESID 152 (L): ----- -0.058 -2.139 0.465 -0.342 0.300 RESID 153 (L): 0.948 -0.060 -3.638 0.197 -0.927 1.395 RESID 154 (A): 3.560 0.210 -4.888 0.250 -0.026 0.296 RESID 155 (A): 2.103 0.203 -4.212 0.032 -0.645 0.066 RESID 156 (K): -0.187 -0.280 -1.608 1.405 -0.747 0.971 RESID 157 (A): 0.510 0.310 -5.082 -0.391 -0.394 0.222 RESID 158 (Q): 1.337 0.106 -3.341 0.266 -0.382 -0.200 RESID 159 (I): 0.154 -0.010 -1.113 0.906 -0.121 0.131 RESID 160 (E): 0.039 -0.213 -4.337 0.736 0.611 0.299 RESID 161 (N): 0.991 0.019 -0.936 0.930 0.195 0.177 RESID 162 (Q): -0.136 -0.008 -2.753 0.515 0.543 0.397 RESID 163 (L): 1.253 -0.093 -2.026 -0.820 -0.673 1.051 RESID 164 (K): 2.428 -0.095 -2.665 1.083 0.163 0.544 RESID 165 (V): -0.519 -0.062 -1.751 0.087 -0.685 -0.445 RESID 166 (V): 3.878 -0.157 -0.709 1.246 -0.122 -0.277 RESID 167 (K): 1.858 -0.443 -4.049 1.612 0.138 0.849 RESID 168 (E): 1.341 -0.039 -3.314 0.417 0.253 0.490 RESID 169 (K): -0.867 0.175 -0.585 -0.174 0.131 0.303 RESID 170 (Q): -0.899 -0.125 1.388 -1.084 0.084 0.170 RESID 171 (N): -2.930 0.007 4.457 -1.779 -0.947 -0.174 RESID 172 (I): 3.936 0.084 4.259 -1.085 0.492 0.372 RESID 173 (E): 3.899 -0.137 0.959 0.325 -0.401 1.036 RESID 174 (N): 1.835 0.040 1.208 -2.009 0.363 0.024 RESID 175 (G): 3.578 ----- 5.613 0.416 ----- 0.233 RESID 176 (G): 0.563 ----- 7.389 -0.059 ----- 0.428 RESID 177 (E): -3.271 -0.003 2.266 1.170 -0.283 0.256 RESID 178 (K): -3.427 -0.121 1.256 1.141 -0.121 -0.022 RESID 179 (K): -1.112 0.135 1.658 -1.211 0.159 -0.558 RESID 180 (N): 2.601 -0.083 4.797 0.423 -1.729 0.516 RESID 181 (N): -3.224 0.232 2.565 -2.324 0.307 -0.497 RESID 182 (K): 2.205 0.203 0.648 -0.843 0.873 0.021 RESID 183 (S): 0.354 0.112 6.539 0.614 1.446 0.695 RESID 184 (K): -3.390 -0.077 1.305 0.122 0.759 -0.120 RESID 185 (K): 0.151 0.049 0.601 -1.537 0.657 -0.232 RESID 186 (K): 3.542 0.227 2.435 -1.500 0.669 0.069 DATA CS_STAT_INFO N RMS: 2.573 ppm Count: 160 Average Difference: -0.347 +/- 2.558 ppm DATA CS_STAT_INFO HA RMS: 0.227 ppm Count: 169 Average Difference: -0.029 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 3.419 ppm Count: 160 Average Difference: 0.117 +/- 3.428 ppm DATA CS_STAT_INFO CA RMS: 1.167 ppm Count: 165 Average Difference: -0.232 +/- 1.147 ppm DATA CS_STAT_INFO CB RMS: 1.072 ppm Count: 149 Average Difference: -0.094 +/- 1.072 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 161 Average Difference: -0.174 +/- 0.490 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 22 (S): HA 4.320 4.320 4.392 -0.072 RESID 22 (S): C 178.300 178.300 173.407 4.893 RESID 22 (S): CA 58.200 58.200 59.107 -0.907 RESID 22 (S): CB 63.600 63.600 63.469 0.131 RESID 23 (I): N 122.504 122.504 115.668 6.836 RESID 23 (I): HA 4.170 4.170 4.355 -0.185 RESID 23 (I): C 178.300 178.300 175.592 2.708 RESID 23 (I): CA 61.600 61.600 60.693 0.907 RESID 23 (I): CB 38.600 38.600 39.868 -1.268 RESID 23 (I): H 8.230 8.230 8.071 0.159 RESID 24 (G): N 112.967 112.967 108.055 4.912 RESID 24 (G): C 180.700 180.700 173.686 7.014 RESID 24 (G): CA 45.300 45.300 45.622 -0.322 RESID 24 (G): H 8.480 8.480 8.647 -0.167 RESID 25 (L): N 121.844 121.844 121.351 0.493 RESID 25 (L): HA 4.270 4.270 4.508 -0.238 RESID 25 (L): C 176.900 176.900 177.399 -0.499 RESID 25 (L): CA 56.000 56.000 54.068 1.932 RESID 25 (L): CB 42.400 42.400 42.507 -0.107 RESID 25 (L): H 8.053 8.053 7.555 0.498 RESID 26 (V): N 120.966 120.966 117.785 3.181 RESID 26 (V): HA 3.940 3.940 4.457 -0.517 RESID 26 (V): C 178.300 178.300 175.691 2.609 RESID 26 (V): CA 63.300 63.300 62.413 0.887 RESID 26 (V): CB 32.400 32.400 32.798 -0.398 RESID 26 (V): H 8.164 8.164 8.315 -0.151 RESID 27 (E): N 123.816 123.816 119.233 4.583 RESID 27 (E): HA 4.190 4.190 4.111 0.079 RESID 27 (E): C 177.500 177.500 175.586 1.914 RESID 27 (E): CA 57.500 57.500 57.056 0.444 RESID 27 (E): CB 30.000 30.000 27.550 2.450 RESID 27 (E): H 8.468 8.468 8.424 0.044 RESID 28 (R): N 121.551 121.551 118.818 2.733 RESID 28 (R): HA 4.300 4.300 4.014 0.286 RESID 28 (R): C 177.300 177.300 174.767 2.533 RESID 28 (R): CA 57.100 57.100 56.598 0.502 RESID 28 (R): CB 30.500 30.500 29.260 1.240 RESID 28 (R): H 8.362 8.362 8.370 -0.008 RESID 29 (T): N 115.659 115.659 113.981 1.678 RESID 29 (T): HA 4.230 4.230 4.084 0.146 RESID 29 (T): C 180.200 180.200 174.549 5.651 RESID 29 (T): CA 63.000 63.000 63.173 -0.173 RESID 29 (T): CB 69.600 69.600 68.196 1.404 RESID 29 (T): H 8.116 8.116 8.339 -0.223 RESID 30 (N): N 120.773 120.773 118.678 2.095 RESID 30 (N): HA 4.610 4.610 4.540 0.070 RESID 30 (N): C 178.800 178.800 175.348 3.452 RESID 30 (N): CA 54.000 54.000 53.257 0.743 RESID 30 (N): CB 38.500 38.500 38.784 -0.284 RESID 30 (N): H 8.645 8.645 8.509 0.136 RESID 31 (A): N 125.415 125.415 123.544 1.871 RESID 31 (A): HA 4.180 4.180 4.549 -0.369 RESID 31 (A): C 174.900 174.900 178.240 -3.340 RESID 31 (A): CA 55.100 55.100 53.495 1.605 RESID 31 (A): CB 18.500 18.500 18.498 0.002 RESID 31 (A): H 8.423 8.423 8.062 0.361 RESID 32 (A): N 122.070 122.070 120.349 1.721 RESID 32 (A): HA 4.220 4.220 4.111 0.109 RESID 32 (A): C 173.500 173.500 178.455 -4.955 RESID 32 (A): CA 55.000 55.000 53.928 1.072 RESID 32 (A): CB 17.900 17.900 18.775 -0.875 RESID 32 (A): H 8.201 8.201 7.720 0.481 RESID 33 (L): N 119.724 119.724 116.822 2.902 RESID 33 (L): HA 4.190 4.190 3.866 0.324 RESID 33 (L): C 175.400 175.400 177.268 -1.868 RESID 33 (L): CA 57.500 57.500 55.696 1.804 RESID 33 (L): CB 41.900 41.900 41.124 0.776 RESID 33 (L): H 8.320 8.320 8.437 -0.117 RESID 34 (E): N 121.272 121.272 118.963 2.309 RESID 34 (E): HA 3.980 3.980 3.977 0.003 RESID 34 (E): C 175.400 175.400 177.546 -2.146 RESID 34 (E): CA 60.000 60.000 59.166 0.834 RESID 34 (E): CB 29.400 29.400 29.261 0.140 RESID 34 (E): H 8.505 8.505 8.631 -0.126 RESID 35 (S): N 114.596 114.596 114.001 0.595 RESID 35 (S): HA 4.200 4.200 4.200 0.000 RESID 35 (S): CA 61.800 61.800 61.107 0.693 RESID 35 (S): CB 62.600 62.600 62.836 -0.236 RESID 35 (S): H 8.322 8.322 8.278 0.044 RESID 36 (S): N 117.044 117.044 114.616 2.428 RESID 36 (S): HA 4.400 4.400 4.534 -0.134 RESID 36 (S): C 177.000 177.000 176.164 0.836 RESID 36 (S): CA 62.400 62.400 59.403 2.997 RESID 36 (S): H 8.100 8.100 7.653 0.447 RESID 37 (S): N 118.600 118.600 118.067 0.533 RESID 37 (S): HA 4.200 4.200 3.888 0.312 RESID 37 (S): C 178.800 178.800 176.114 2.686 RESID 37 (S): CA 61.700 61.700 61.629 0.071 RESID 37 (S): CB 62.400 62.400 63.391 -0.990 RESID 37 (S): H 8.488 8.488 7.998 0.490 RESID 38 (K): N 123.694 123.694 118.937 4.757 RESID 38 (K): HA 3.950 3.950 3.978 -0.028 RESID 38 (K): C 175.700 175.700 178.020 -2.320 RESID 38 (K): CA 60.000 60.000 58.618 1.382 RESID 38 (K): CB 32.100 32.100 31.924 0.176 RESID 38 (K): H 7.778 7.778 7.531 0.247 RESID 39 (D): N 119.528 119.528 120.420 -0.892 RESID 39 (D): HA 4.430 4.430 4.292 0.138 RESID 39 (D): C 176.100 176.100 177.820 -1.720 RESID 39 (D): CA 57.300 57.300 56.755 0.544 RESID 39 (D): CB 41.000 41.000 40.603 0.397 RESID 39 (D): H 8.073 8.073 7.312 0.761 RESID 40 (L): N 120.811 120.811 120.242 0.569 RESID 40 (L): HA 4.140 4.140 3.828 0.312 RESID 40 (L): C 176.400 176.400 178.400 -2.000 RESID 40 (L): CA 57.800 57.800 57.505 0.295 RESID 40 (L): CB 40.700 40.700 41.630 -0.930 RESID 40 (L): H 7.913 7.913 7.296 0.617 RESID 41 (K): N 119.058 119.058 116.794 2.264 RESID 41 (K): HA 3.790 3.790 3.970 -0.180 RESID 41 (K): C 175.100 175.100 178.637 -3.537 RESID 41 (K): CA 60.500 60.500 59.070 1.430 RESID 41 (K): CB 32.000 32.000 31.974 0.026 RESID 41 (K): H 8.211 8.211 7.593 0.618 RESID 42 (N): N 117.136 117.136 116.238 0.898 RESID 42 (N): HA 4.510 4.510 4.589 -0.079 RESID 42 (N): C 176.500 176.500 176.805 -0.305 RESID 42 (N): CA 56.200 56.200 54.850 1.350 RESID 42 (N): CB 38.100 38.100 38.335 -0.235 RESID 42 (N): H 7.973 7.973 7.945 0.028 RESID 43 (K): N 122.912 122.912 121.204 1.708 RESID 43 (K): HA 4.090 4.090 4.018 0.072 RESID 43 (K): C 175.500 175.500 178.205 -2.705 RESID 43 (K): CA 59.700 59.700 58.615 1.085 RESID 43 (K): CB 32.500 32.500 31.833 0.667 RESID 43 (K): H 8.381 8.381 8.430 -0.049 RESID 44 (I): N 120.306 120.306 120.307 -0.001 RESID 44 (I): HA 3.570 3.570 3.857 -0.287 RESID 44 (I): C 177.200 177.200 177.303 -0.103 RESID 44 (I): CA 64.900 64.900 63.516 1.384 RESID 44 (I): CB 36.500 36.500 37.761 -1.261 RESID 44 (I): H 8.677 8.677 7.485 1.192 RESID 45 (L): N 119.402 119.402 119.204 0.198 RESID 45 (L): HA 4.000 4.000 3.964 0.036 RESID 45 (L): C 175.100 175.100 178.414 -3.314 RESID 45 (L): CA 58.300 58.300 58.199 0.101 RESID 45 (L): CB 41.400 41.400 40.111 1.289 RESID 45 (L): H 7.693 7.693 8.308 -0.615 RESID 46 (K): N 121.303 121.303 119.557 1.746 RESID 46 (K): HA 4.010 4.010 4.195 -0.185 RESID 46 (K): C 175.600 175.600 179.108 -3.508 RESID 46 (K): CA 60.100 60.100 58.411 1.689 RESID 46 (K): CB 32.300 32.300 32.615 -0.315 RESID 46 (K): H 7.788 7.788 7.398 0.390 RESID 47 (I): N 122.699 122.699 119.830 2.869 RESID 47 (I): HA 3.740 3.740 3.937 -0.197 RESID 47 (I): C 175.500 175.500 178.584 -3.084 RESID 47 (I): CA 65.300 65.300 62.666 2.634 RESID 47 (I): CB 38.500 38.500 36.863 1.637 RESID 47 (I): H 8.503 8.503 8.365 0.138 RESID 48 (K): N 121.252 121.252 120.384 0.868 RESID 48 (K): HA 3.950 3.950 4.023 -0.073 RESID 48 (K): C 175.600 175.600 178.824 -3.224 RESID 48 (K): CA 60.200 60.200 60.272 -0.071 RESID 48 (K): CB 32.500 32.500 32.321 0.180 RESID 48 (K): H 8.570 8.570 7.962 0.608 RESID 49 (K): N 121.564 121.564 118.655 2.909 RESID 49 (K): HA 4.100 4.100 4.050 0.050 RESID 49 (K): C 174.700 174.700 178.902 -4.202 RESID 49 (K): CA 60.000 60.000 59.043 0.957 RESID 49 (K): CB 32.500 32.500 32.298 0.202 RESID 49 (K): H 8.409 8.409 7.617 0.792 RESID 50 (E): N 121.252 121.252 119.414 1.838 RESID 50 (E): HA 4.080 4.080 4.079 0.001 RESID 50 (E): C 175.400 175.400 177.195 -1.795 RESID 50 (E): CA 59.100 59.100 58.820 0.280 RESID 50 (E): CB 29.200 29.200 29.756 -0.555 RESID 50 (E): H 8.557 8.557 7.754 0.803 RESID 51 (A): N 121.972 121.972 120.935 1.037 RESID 51 (A): HA 4.240 4.240 4.171 0.069 RESID 51 (A): C 174.200 174.200 179.894 -5.694 RESID 51 (A): CA 55.000 55.000 54.680 0.320 RESID 51 (A): CB 18.000 18.000 18.896 -0.896 RESID 51 (A): H 8.239 8.239 7.393 0.846 RESID 52 (T): N 115.980 115.980 116.454 -0.474 RESID 52 (T): HA 4.550 4.550 4.246 0.304 RESID 52 (T): C 175.600 175.600 177.051 -1.451 RESID 52 (T): CA 66.000 66.000 66.996 -0.996 RESID 52 (T): CB 69.100 69.100 68.448 0.652 RESID 52 (T): H 8.881 8.881 8.027 0.854 RESID 53 (G): N 111.090 111.090 107.859 3.231 RESID 53 (G): C 179.900 179.900 174.864 5.036 RESID 53 (G): CA 46.700 46.700 45.615 1.085 RESID 53 (G): H 8.126 8.126 7.695 0.431 RESID 54 (K): N 119.314 119.314 119.619 -0.305 RESID 54 (K): HA 4.420 4.420 4.477 -0.057 RESID 54 (K): C 178.100 178.100 176.551 1.549 RESID 54 (K): CA 56.300 56.300 55.456 0.844 RESID 54 (K): CB 33.100 33.100 32.544 0.555 RESID 54 (K): H 7.472 7.472 8.287 -0.815 RESID 55 (G): N 106.781 106.781 108.439 -1.658 RESID 55 (G): C 180.500 180.500 175.003 5.497 RESID 55 (G): CA 45.400 45.400 45.912 -0.512 RESID 55 (G): H 7.823 7.823 7.886 -0.063 RESID 56 (V): N 120.628 120.628 116.979 3.649 RESID 56 (V): HA 3.680 3.680 4.124 -0.444 RESID 56 (V): C 179.600 179.600 175.658 3.942 RESID 56 (V): CA 63.300 63.300 61.190 2.110 RESID 56 (V): CB 31.700 31.700 32.102 -0.402 RESID 56 (V): H 7.673 7.673 7.435 0.238 RESID 57 (L): N 127.895 127.895 124.935 2.960 RESID 57 (L): HA 4.570 4.570 4.428 0.142 RESID 57 (L): C 178.100 178.100 177.500 0.600 RESID 57 (L): CA 53.600 53.600 54.149 -0.549 RESID 57 (L): CB 42.500 42.500 41.313 1.187 RESID 57 (L): H 8.155 8.155 8.235 -0.080 RESID 58 (F): N 122.287 122.287 122.476 -0.189 RESID 58 (F): HA 4.250 4.250 4.309 -0.059 RESID 58 (F): C 178.000 178.000 176.518 1.482 RESID 58 (F): CA 60.100 60.100 60.098 0.002 RESID 58 (F): CB 39.200 39.200 38.245 0.955 RESID 58 (F): H 8.538 8.538 8.479 0.059 RESID 59 (E): N 120.158 120.158 120.391 -0.233 RESID 59 (E): HA 4.220 4.220 3.927 0.293 RESID 59 (E): C 178.600 178.600 176.976 1.624 RESID 59 (E): CA 57.000 57.000 57.934 -0.934 RESID 59 (E): CB 30.000 30.000 27.955 2.045 RESID 59 (E): H 8.702 8.702 7.211 1.491 RESID 60 (A): N 123.507 123.507 121.401 2.106 RESID 60 (A): HA 4.250 4.250 4.198 0.052 RESID 60 (A): C 177.000 177.000 178.277 -1.277 RESID 60 (A): CA 52.700 52.700 53.323 -0.623 RESID 60 (A): CB 19.100 19.100 19.122 -0.022 RESID 60 (A): H 8.082 8.082 7.386 0.696 RESID 61 (F): N 117.838 117.838 117.188 0.650 RESID 61 (F): HA 4.650 4.650 4.195 0.455 RESID 61 (F): C 178.700 178.700 174.274 4.426 RESID 61 (F): CA 58.000 58.000 58.089 -0.089 RESID 61 (F): CB 39.400 39.400 38.076 1.324 RESID 61 (F): H 8.020 8.020 8.060 -0.040 RESID 62 (T): N 113.512 113.512 113.549 -0.037 RESID 62 (T): HA 4.330 4.330 4.035 0.295 RESID 62 (T): C 179.600 179.600 174.330 5.270 RESID 62 (T): CA 61.800 61.800 63.238 -1.438 RESID 62 (T): CB 70.000 70.000 68.263 1.737 RESID 62 (T): H 7.897 7.897 8.016 -0.119 RESID 63 (G): N 111.512 111.512 109.175 2.337 RESID 63 (G): C 180.400 180.400 174.174 6.226 RESID 63 (G): CA 45.500 45.500 46.008 -0.508 RESID 63 (G): H 8.467 8.467 8.079 0.388 RESID 64 (L): HA 4.320 4.320 4.847 -0.527 RESID 64 (L): C 177.900 177.900 176.662 1.238 RESID 64 (L): CA 55.300 55.300 53.726 1.574 RESID 64 (L): CB 42.400 42.400 40.365 2.035 RESID 65 (K): N 121.435 121.435 118.332 3.103 RESID 65 (K): HA 4.380 4.380 4.021 0.359 RESID 65 (K): C 177.900 177.900 175.974 1.926 RESID 65 (K): CA 56.500 56.500 57.462 -0.962 RESID 65 (K): CB 32.700 32.700 30.124 2.576 RESID 65 (K): H 8.349 8.349 8.541 -0.192 RESID 66 (T): N 114.569 114.569 105.805 8.764 RESID 66 (T): HA 4.280 4.280 3.983 0.297 RESID 66 (T): C 179.700 179.700 175.622 4.078 RESID 66 (T): CA 62.300 62.300 63.224 -0.924 RESID 66 (T): CB 69.900 69.900 67.246 2.654 RESID 66 (T): H 8.030 8.030 7.879 0.151 RESID 67 (G): N 110.147 110.147 109.728 0.419 RESID 67 (G): C 180.400 180.400 175.696 4.704 RESID 67 (G): CA 45.600 45.600 46.678 -1.078 RESID 67 (G): H 7.927 7.927 7.789 0.138 RESID 68 (S): N 115.744 115.744 115.071 0.673 RESID 68 (S): HA 4.440 4.440 4.327 0.113 RESID 68 (S): C 180.100 180.100 175.847 4.253 RESID 68 (S): CA 58.700 58.700 59.878 -1.178 RESID 68 (S): CB 63.900 63.900 63.308 0.592 RESID 68 (S): H 8.163 8.163 8.339 -0.176 RESID 69 (K): N 123.051 123.051 119.034 4.017 RESID 69 (K): HA 4.370 4.370 4.249 0.121 RESID 69 (K): C 178.200 178.200 176.138 2.062 RESID 69 (K): CA 56.300 56.300 55.370 0.930 RESID 69 (K): CB 33.000 33.000 32.319 0.680 RESID 69 (K): H 8.420 8.420 8.174 0.246 RESID 70 (V): N 121.188 121.188 120.389 0.799 RESID 70 (V): HA 4.170 4.170 3.792 0.378 RESID 70 (V): C 178.300 178.300 174.774 3.526 RESID 70 (V): CA 62.400 62.400 62.397 0.003 RESID 70 (V): CB 32.700 32.700 31.360 1.340 RESID 70 (V): H 8.172 8.172 7.540 0.632 RESID 71 (T): N 117.844 117.844 120.505 -2.661 RESID 71 (T): HA 4.430 4.430 4.258 0.172 RESID 71 (T): C 180.000 180.000 174.544 5.456 RESID 71 (T): CA 61.800 61.800 62.826 -1.026 RESID 71 (T): CB 69.900 69.900 68.930 0.970 RESID 71 (T): H 8.245 8.245 8.285 -0.040 RESID 72 (S): N 118.082 118.082 123.008 -4.926 RESID 72 (S): HA 4.470 4.470 4.348 0.122 RESID 72 (S): C 179.700 179.700 176.402 3.298 RESID 72 (S): CA 58.900 58.900 60.106 -1.206 RESID 72 (S): CB 63.900 63.900 63.236 0.664 RESID 72 (S): H 8.371 8.371 8.719 -0.348 RESID 73 (G): N 110.521 110.521 108.386 2.135 RESID 73 (G): C 179.900 179.900 175.798 4.102 RESID 73 (G): CA 45.900 45.900 45.452 0.448 RESID 73 (G): H 8.491 8.491 8.313 0.178 RESID 74 (G): N 108.714 108.714 110.944 -2.230 RESID 74 (G): C 180.500 180.500 175.943 4.557 RESID 74 (G): CA 45.400 45.400 46.521 -1.121 RESID 74 (G): H 8.280 8.280 7.868 0.412 RESID 75 (L): HA 4.280 4.280 4.342 -0.062 RESID 75 (L): C 176.800 176.800 177.939 -1.139 RESID 75 (L): CA 58.100 58.100 54.942 3.158 RESID 75 (L): CB 41.800 41.800 41.633 0.167 RESID 76 (A): N 119.596 119.596 122.053 -2.457 RESID 76 (A): HA 4.210 4.210 4.128 0.082 RESID 76 (A): C 174.200 174.200 179.047 -4.847 RESID 76 (A): CA 55.000 55.000 54.716 0.284 RESID 76 (A): CB 18.500 18.500 18.857 -0.357 RESID 76 (A): H 8.335 8.335 7.466 0.869 RESID 77 (L): N 119.937 119.937 119.483 0.454 RESID 77 (L): HA 4.030 4.030 4.091 -0.061 RESID 77 (L): C 177.100 177.100 177.902 -0.802 RESID 77 (L): CA 57.800 57.800 57.221 0.579 RESID 77 (L): CB 41.500 41.500 41.694 -0.194 RESID 77 (L): H 7.672 7.672 7.659 0.013 RESID 78 (R): N 119.483 119.483 118.216 1.267 RESID 78 (R): HA 4.270 4.270 4.018 0.252 RESID 78 (R): C 175.900 175.900 177.696 -1.796 RESID 78 (R): CA 59.900 59.900 58.626 1.274 RESID 78 (R): CB 31.000 31.000 30.087 0.913 RESID 78 (R): H 7.530 7.530 7.648 -0.118 RESID 79 (E): N 116.785 116.785 118.884 -2.099 RESID 79 (E): HA 3.930 3.930 4.061 -0.131 RESID 79 (E): C 175.600 175.600 177.948 -2.348 RESID 79 (E): CA 59.800 59.800 59.352 0.448 RESID 79 (E): CB 29.900 29.900 29.496 0.404 RESID 79 (E): H 8.658 8.658 7.700 0.958 RESID 80 (A): N 122.085 122.085 122.221 -0.136 RESID 80 (A): HA 4.180 4.180 4.026 0.154 RESID 80 (A): C 175.400 175.400 179.331 -3.931 RESID 80 (A): CA 55.000 55.000 54.962 0.038 RESID 80 (A): CB 18.300 18.300 18.497 -0.197 RESID 80 (A): H 7.815 7.815 7.579 0.236 RESID 81 (K): N 116.005 116.005 117.501 -1.496 RESID 81 (K): HA 3.840 3.840 4.018 -0.178 RESID 81 (K): C 176.000 176.000 178.337 -2.337 RESID 81 (K): CA 61.400 61.400 59.000 2.400 RESID 81 (K): CB 33.600 33.600 32.262 1.338 RESID 81 (K): H 8.123 8.123 7.549 0.574 RESID 82 (V): N 116.948 116.948 117.568 -0.620 RESID 82 (V): HA 3.430 3.430 3.909 -0.479 RESID 82 (V): C 177.000 177.000 177.595 -0.595 RESID 82 (V): CA 68.400 68.400 64.990 3.410 RESID 82 (V): CB 31.500 31.500 31.835 -0.335 RESID 82 (V): H 8.069 8.069 7.145 0.924 RESID 83 (Q): N 118.325 118.325 119.122 -0.797 RESID 83 (Q): HA 3.960 3.960 3.891 0.069 RESID 83 (Q): C 175.800 175.800 177.960 -2.160 RESID 83 (Q): CA 59.200 59.200 58.728 0.472 RESID 83 (Q): CB 28.500 28.500 27.661 0.839 RESID 83 (Q): H 8.398 8.398 7.999 0.399 RESID 84 (A): N 120.436 120.436 122.196 -1.760 RESID 84 (A): HA 3.750 3.750 4.008 -0.258 RESID 84 (A): C 174.100 174.100 179.467 -5.367 RESID 84 (A): CA 55.400 55.400 55.120 0.280 RESID 84 (A): CB 18.500 18.500 17.898 0.602 RESID 84 (A): H 8.527 8.527 7.536 0.991 RESID 85 (I): N 122.678 122.678 119.189 3.489 RESID 85 (I): HA 3.450 3.450 3.669 -0.219 RESID 85 (I): C 176.100 176.100 178.463 -2.363 RESID 85 (I): CA 66.700 66.700 64.666 2.034 RESID 85 (I): CB 38.400 38.400 37.623 0.777 RESID 85 (I): H 8.470 8.470 8.217 0.253 RESID 86 (V): N 124.347 124.347 117.820 6.527 RESID 86 (V): HA 3.680 3.680 3.671 0.009 RESID 86 (V): C 174.500 174.500 178.094 -3.594 RESID 86 (V): CA 66.900 66.900 66.529 0.371 RESID 86 (V): CB 31.600 31.600 31.322 0.278 RESID 86 (V): H 8.801 8.801 7.595 1.206 RESID 87 (E): N 117.844 117.844 117.680 0.164 RESID 87 (E): HA 4.250 4.250 4.240 0.010 RESID 87 (E): C 174.500 174.500 179.645 -5.145 RESID 87 (E): CA 58.700 58.700 59.020 -0.320 RESID 87 (E): CB 28.300 28.300 29.274 -0.974 RESID 87 (E): H 8.242 8.242 8.234 0.008 RESID 88 (T): N 118.937 118.937 113.725 5.212 RESID 88 (T): HA 4.300 4.300 4.066 0.234 RESID 88 (T): C 177.800 177.800 176.841 0.959 RESID 88 (T): CA 67.600 67.600 66.252 1.348 RESID 88 (T): CB 67.800 67.800 68.283 -0.483 RESID 88 (T): H 8.301 8.301 8.676 -0.375 RESID 89 (G): N 109.651 109.651 109.696 -0.045 RESID 89 (G): C 178.500 178.500 175.623 2.877 RESID 89 (G): CA 47.500 47.500 46.531 0.969 RESID 89 (G): H 8.510 8.510 7.902 0.608 RESID 90 (K): N 120.353 120.353 122.458 -2.105 RESID 90 (K): HA 4.090 4.090 4.092 -0.002 RESID 90 (K): C 175.400 175.400 179.031 -3.631 RESID 90 (K): CA 60.000 60.000 58.987 1.013 RESID 90 (K): CB 32.300 32.300 32.295 0.005 RESID 90 (K): H 7.357 7.357 7.782 -0.425 RESID 91 (F): N 120.335 120.335 121.195 -0.860 RESID 91 (F): HA 4.420 4.420 4.309 0.111 RESID 91 (F): C 177.900 177.900 176.999 0.901 RESID 91 (F): CA 60.900 60.900 60.408 0.492 RESID 91 (F): CB 39.900 39.900 39.275 0.625 RESID 91 (F): H 7.322 7.322 7.627 -0.305 RESID 92 (L): N 118.312 118.312 119.432 -1.120 RESID 92 (L): HA 3.720 3.720 3.972 -0.252 RESID 92 (L): C 176.300 176.300 177.991 -1.691 RESID 92 (L): CA 57.700 57.700 57.564 0.136 RESID 92 (L): CB 40.400 40.400 41.776 -1.376 RESID 92 (L): H 8.477 8.477 8.162 0.315 RESID 93 (K): N 118.505 118.505 116.932 1.573 RESID 93 (K): HA 4.100 4.100 4.106 -0.006 RESID 93 (K): C 176.400 176.400 178.263 -1.863 RESID 93 (K): CA 58.800 58.800 58.470 0.330 RESID 93 (K): CB 31.800 31.800 32.514 -0.714 RESID 93 (K): H 7.548 7.548 7.331 0.217 RESID 94 (I): N 121.209 121.209 120.421 0.788 RESID 94 (I): HA 3.810 3.810 3.712 0.098 RESID 94 (I): C 176.300 176.300 177.843 -1.543 RESID 94 (I): CA 64.500 64.500 62.977 1.522 RESID 94 (I): CB 36.900 36.900 37.096 -0.196 RESID 94 (I): H 7.177 7.177 7.743 -0.566 RESID 95 (I): N 119.493 119.493 118.960 0.533 RESID 95 (I): HA 3.460 3.460 3.466 -0.006 RESID 95 (I): C 177.900 177.900 177.406 0.494 RESID 95 (I): CA 63.500 63.500 64.963 -1.463 RESID 95 (I): CB 35.200 35.200 36.959 -1.759 RESID 95 (I): H 7.468 7.468 7.354 0.114 RESID 96 (E): N 118.928 118.928 119.873 -0.945 RESID 96 (E): HA 3.800 3.800 3.927 -0.127 RESID 96 (E): C 177.800 177.800 178.025 -0.225 RESID 96 (E): CA 59.600 59.600 59.333 0.267 RESID 96 (E): CB 30.200 30.200 29.454 0.746 RESID 96 (E): H 7.665 7.665 7.882 -0.217 RESID 97 (E): N 117.358 117.358 116.667 0.691 RESID 97 (E): HA 3.910 3.910 4.227 -0.317 RESID 97 (E): C 174.400 174.400 177.550 -3.150 RESID 97 (E): CA 59.700 59.700 57.349 2.351 RESID 97 (E): CB 29.900 29.900 29.455 0.445 RESID 97 (E): H 8.153 8.153 7.583 0.570 RESID 98 (E): N 117.859 117.859 118.593 -0.734 RESID 98 (E): HA 4.010 4.010 4.366 -0.356 RESID 98 (E): C 175.800 175.800 178.207 -2.407 RESID 98 (E): CA 58.500 58.500 57.751 0.750 RESID 98 (E): CB 29.200 29.200 30.131 -0.931 RESID 98 (E): H 8.635 8.635 7.652 0.983 RESID 99 (A): N 122.185 122.185 123.101 -0.916 RESID 99 (A): HA 4.010 4.010 4.211 -0.201 RESID 99 (A): C 175.100 175.100 179.193 -4.093 RESID 99 (A): CA 55.900 55.900 54.459 1.441 RESID 99 (A): CB 18.500 18.500 18.196 0.304 RESID 99 (A): H 8.863 8.863 7.724 1.139 RESID 100 (L): N 115.150 115.150 118.553 -3.403 RESID 100 (L): HA 4.030 4.030 4.010 0.020 RESID 100 (L): C 173.900 173.900 179.126 -5.226 RESID 100 (L): CA 57.700 57.700 57.306 0.394 RESID 100 (L): CB 41.500 41.500 41.811 -0.311 RESID 100 (L): H 8.108 8.108 7.940 0.168 RESID 101 (K): N 119.647 119.647 120.324 -0.677 RESID 101 (K): HA 4.130 4.130 4.061 0.069 RESID 101 (K): C 176.200 176.200 178.867 -2.667 RESID 101 (K): CA 59.200 59.200 58.782 0.418 RESID 101 (K): CB 32.800 32.800 31.774 1.026 RESID 101 (K): H 7.636 7.636 7.572 0.064 RESID 102 (L): N 117.240 117.240 118.029 -0.789 RESID 102 (L): HA 4.470 4.470 4.213 0.257 RESID 102 (L): C 176.500 176.500 178.848 -2.348 RESID 102 (L): CA 54.300 54.300 56.824 -2.523 RESID 102 (L): CB 43.500 43.500 40.628 2.872 RESID 102 (L): H 7.446 7.446 8.187 -0.741 RESID 103 (K): N 122.129 122.129 119.138 2.991 RESID 103 (K): HA 4.010 4.010 4.063 -0.053 RESID 103 (K): C 177.100 177.100 177.847 -0.747 RESID 103 (K): CA 60.600 60.600 58.414 2.186 RESID 103 (K): CB 32.900 32.900 32.288 0.612 RESID 103 (K): H 7.610 7.610 7.626 -0.016 RESID 104 (E): N 115.818 115.818 118.262 -2.444 RESID 104 (E): HA 4.510 4.510 4.285 0.225 RESID 104 (E): C 177.000 177.000 178.326 -1.326 RESID 104 (E): CA 57.700 57.700 58.517 -0.817 RESID 104 (E): CB 30.200 30.200 30.022 0.178 RESID 104 (E): H 8.715 8.715 8.381 0.334 RESID 105 (T): N 108.241 108.241 111.025 -2.784 RESID 105 (T): HA 4.500 4.500 4.309 0.191 RESID 105 (T): C 178.700 178.700 176.022 2.678 RESID 105 (T): CA 62.100 62.100 62.610 -0.510 RESID 105 (T): CB 70.500 70.500 69.687 0.813 RESID 105 (T): H 7.742 7.742 7.871 -0.129 RESID 106 (G): N 111.035 111.035 111.574 -0.539 RESID 106 (G): C 181.400 181.400 174.319 7.081 RESID 106 (G): CA 45.700 45.700 45.558 0.142 RESID 106 (G): H 8.763 8.763 8.126 0.637 RESID 107 (N): N 119.034 119.034 120.452 -1.418 RESID 107 (N): HA 5.140 5.140 4.586 0.554 RESID 107 (N): C 179.200 179.200 176.659 2.541 RESID 107 (N): CA 51.500 51.500 53.031 -1.531 RESID 107 (N): CB 40.500 40.500 37.650 2.850 RESID 107 (N): H 8.335 8.335 7.616 0.719 RESID 108 (S): N 116.036 116.036 122.456 -6.420 RESID 108 (S): HA 4.470 4.470 4.209 0.261 RESID 108 (S): C 178.600 178.600 176.779 1.821 RESID 108 (S): CA 61.600 61.600 61.704 -0.104 RESID 108 (S): CB 63.200 63.200 62.954 0.246 RESID 108 (S): H 8.764 8.764 8.450 0.314 RESID 109 (G): N 107.511 107.511 108.219 -0.708 RESID 109 (G): C 177.800 177.800 175.870 1.930 RESID 109 (G): CA 47.200 47.200 46.795 0.405 RESID 109 (G): H 8.506 8.506 8.352 0.154 RESID 110 (Q): N 121.225 121.225 120.903 0.322 RESID 110 (Q): HA 4.080 4.080 4.176 -0.096 RESID 110 (Q): C 176.100 176.100 178.467 -2.367 RESID 110 (Q): CA 58.500 58.500 57.568 0.932 RESID 110 (Q): CB 28.300 28.300 28.572 -0.272 RESID 110 (Q): H 7.829 7.829 7.839 -0.010 RESID 111 (F): N 118.777 118.777 122.352 -3.575 RESID 111 (F): HA 4.350 4.350 4.150 0.200 RESID 111 (F): CA 61.800 61.800 61.181 0.619 RESID 111 (F): CB 38.000 38.000 39.022 -1.022 RESID 111 (F): H 7.113 7.113 8.647 -1.534 RESID 112 (L): N 121.001 121.001 118.015 2.986 RESID 112 (L): HA 4.290 4.290 3.476 0.814 RESID 112 (L): C 175.200 175.200 178.563 -3.363 RESID 112 (L): CA 58.200 58.200 57.004 1.196 RESID 112 (L): CB 41.900 41.900 40.881 1.019 RESID 112 (L): H 8.348 8.348 7.963 0.385 RESID 113 (A): N 120.650 120.650 122.280 -1.630 RESID 113 (A): HA 4.280 4.280 3.953 0.327 RESID 113 (A): C 173.200 173.200 179.427 -6.227 RESID 113 (A): CA 55.000 55.000 54.998 0.002 RESID 113 (A): CB 18.300 18.300 18.275 0.025 RESID 113 (A): H 7.832 7.832 7.653 0.179 RESID 114 (M): N 118.322 118.322 117.404 0.918 RESID 114 (M): HA 4.300 4.300 4.139 0.161 RESID 114 (M): C 177.200 177.200 177.451 -0.251 RESID 114 (M): CA 60.300 60.300 57.511 2.789 RESID 114 (M): CB 34.400 34.400 31.928 2.472 RESID 114 (M): H 7.857 7.857 7.894 -0.037 RESID 115 (F): N 121.178 121.178 120.975 0.203 RESID 115 (F): HA 4.160 4.160 3.914 0.246 RESID 115 (F): C 178.100 178.100 177.041 1.059 RESID 115 (F): CA 61.600 61.600 61.918 -0.318 RESID 115 (F): CB 38.600 38.600 38.844 -0.245 RESID 115 (F): H 8.490 8.490 7.217 1.273 RESID 116 (D): N 119.505 119.505 118.584 0.921 RESID 116 (D): HA 4.210 4.210 4.334 -0.124 RESID 116 (D): C 175.200 175.200 178.340 -3.140 RESID 116 (D): CA 57.700 57.700 56.855 0.845 RESID 116 (D): CB 40.100 40.100 40.877 -0.777 RESID 116 (D): H 8.412 8.412 8.009 0.403 RESID 117 (L): N 120.546 120.546 120.519 0.027 RESID 117 (L): HA 4.200 4.200 4.413 -0.213 RESID 117 (L): C 175.800 175.800 178.005 -2.205 RESID 117 (L): CA 57.800 57.800 56.873 0.927 RESID 117 (L): CB 42.200 42.200 42.378 -0.178 RESID 117 (L): H 7.696 7.696 6.983 0.713 RESID 118 (M): N 118.941 118.941 118.689 0.252 RESID 118 (M): HA 4.000 4.000 4.097 -0.097 RESID 118 (M): C 177.000 177.000 178.193 -1.193 RESID 118 (M): CA 60.400 60.400 59.030 1.370 RESID 118 (M): CB 33.400 33.400 32.535 0.865 RESID 118 (M): H 8.158 8.158 8.399 -0.241 RESID 119 (L): N 118.854 118.854 117.180 1.674 RESID 119 (L): HA 3.770 3.770 4.032 -0.262 RESID 119 (L): C 176.000 176.000 178.135 -2.135 RESID 119 (L): CA 57.600 57.600 56.497 1.103 RESID 119 (L): CB 40.900 40.900 41.495 -0.595 RESID 119 (L): H 8.329 8.329 7.410 0.919 RESID 120 (E): N 119.980 119.980 120.303 -0.323 RESID 120 (E): HA 4.060 4.060 4.247 -0.187 RESID 120 (E): C 174.400 174.400 179.282 -4.882 RESID 120 (E): CA 59.500 59.500 59.180 0.320 RESID 120 (E): CB 29.500 29.500 29.927 -0.427 RESID 120 (E): H 7.829 7.829 7.515 0.314 RESID 121 (V): N 119.691 119.691 117.490 2.201 RESID 121 (V): HA 3.560 3.560 3.697 -0.137 RESID 121 (V): C 176.500 176.500 177.512 -1.012 RESID 121 (V): CA 66.700 66.700 66.303 0.397 RESID 121 (V): CB 30.900 30.900 30.641 0.259 RESID 121 (V): H 7.839 7.839 7.572 0.267 RESID 122 (V): N 118.770 118.770 112.864 5.906 RESID 122 (V): HA 3.670 3.670 3.806 -0.136 RESID 122 (V): C 175.600 175.600 177.317 -1.717 RESID 122 (V): CA 66.700 66.700 63.798 2.902 RESID 122 (V): CB 31.300 31.300 29.895 1.405 RESID 122 (V): H 8.232 8.232 7.810 0.422 RESID 123 (E): N 122.341 122.341 120.689 1.652 RESID 123 (E): HA 4.270 4.270 4.151 0.119 RESID 123 (E): C 175.000 175.000 178.705 -3.705 RESID 123 (E): CA 59.700 59.700 58.678 1.022 RESID 123 (E): CB 29.600 29.600 29.951 -0.351 RESID 123 (E): H 8.528 8.528 8.299 0.229 RESID 124 (S): N 117.898 117.898 116.620 1.278 RESID 124 (S): C 178.600 178.600 176.795 1.805 RESID 124 (S): CA 62.500 62.500 61.294 1.206 RESID 124 (S): H 7.972 7.972 7.712 0.260 RESID 125 (L): N 118.743 118.743 122.022 -3.279 RESID 125 (L): HA 4.040 4.040 3.993 0.047 RESID 125 (L): C 175.700 175.700 178.643 -2.943 RESID 125 (L): CA 56.300 56.300 57.334 -1.034 RESID 125 (L): CB 40.900 40.900 40.570 0.330 RESID 125 (L): H 7.502 7.502 7.699 -0.197 RESID 126 (E): N 120.422 120.422 119.448 0.974 RESID 126 (E): HA 3.910 3.910 4.150 -0.240 RESID 126 (E): C 174.900 174.900 179.144 -4.244 RESID 126 (E): CA 59.500 59.500 59.003 0.497 RESID 126 (E): CB 27.800 27.800 29.183 -1.383 RESID 126 (E): H 8.044 8.044 7.800 0.244 RESID 127 (D): N 119.062 119.062 119.808 -0.746 RESID 127 (D): HA 4.420 4.420 4.425 -0.005 RESID 127 (D): C 177.500 177.500 178.087 -0.587 RESID 127 (D): CA 56.400 56.400 56.674 -0.274 RESID 127 (D): CB 40.900 40.900 40.722 0.178 RESID 127 (D): H 7.633 7.633 8.240 -0.607 RESID 128 (V): N 107.545 107.545 113.649 -6.104 RESID 128 (V): HA 4.080 4.080 4.252 -0.172 RESID 128 (V): C 180.900 180.900 176.677 4.223 RESID 128 (V): CA 59.200 59.200 61.971 -2.771 RESID 128 (V): CB 30.500 30.500 30.097 0.403 RESID 128 (V): H 7.100 7.100 7.786 -0.686 RESID 129 (G): N 102.870 102.870 108.605 -5.735 RESID 129 (G): C 180.100 180.100 174.380 5.720 RESID 129 (G): CA 46.100 46.100 45.981 0.119 RESID 129 (G): H 7.375 7.375 7.545 -0.170 RESID 130 (I): N 122.396 122.396 122.510 -0.114 RESID 130 (I): HA 4.250 4.250 4.366 -0.116 RESID 130 (I): C 180.500 180.500 175.033 5.467 RESID 130 (I): CA 61.000 61.000 60.548 0.452 RESID 130 (I): CB 36.300 36.300 39.000 -2.700 RESID 130 (I): H 7.527 7.527 7.340 0.187 RESID 131 (I): N 122.963 122.963 124.369 -1.406 RESID 131 (I): HA 4.520 4.520 4.648 -0.128 RESID 131 (I): C 177.300 177.300 175.716 1.584 RESID 131 (I): CA 60.000 60.000 60.007 -0.007 RESID 131 (I): CB 40.600 40.600 39.215 1.385 RESID 131 (I): H 7.991 7.991 8.365 -0.374 RESID 132 (G): N 110.999 110.999 113.846 -2.847 RESID 132 (G): C 179.600 179.600 174.789 4.811 RESID 132 (G): CA 46.000 46.000 44.130 1.871 RESID 132 (G): H 8.993 8.993 8.390 0.603 RESID 133 (L): N 121.262 121.262 116.825 4.437 RESID 133 (L): HA 4.190 4.190 4.773 -0.583 RESID 133 (L): C 176.500 176.500 177.049 -0.549 RESID 133 (L): CA 57.500 57.500 54.196 3.304 RESID 133 (L): CB 42.500 42.500 41.630 0.870 RESID 133 (L): H 7.762 7.762 8.197 -0.435 RESID 134 (K): N 119.996 119.996 122.892 -2.896 RESID 134 (K): HA 3.650 3.650 3.940 -0.290 RESID 134 (K): C 177.500 177.500 177.865 -0.365 RESID 134 (K): CA 60.200 60.200 59.349 0.851 RESID 134 (K): CB 32.200 32.200 32.227 -0.027 RESID 134 (K): H 9.080 9.080 8.026 1.054 RESID 135 (A): N 118.901 118.901 119.063 -0.162 RESID 135 (A): HA 3.980 3.980 4.112 -0.132 RESID 135 (A): C 174.200 174.200 179.537 -5.337 RESID 135 (A): CA 55.400 55.400 54.638 0.762 RESID 135 (A): CB 18.300 18.300 18.239 0.061 RESID 135 (A): H 8.130 8.130 8.443 -0.313 RESID 136 (R): N 116.841 116.841 117.536 -0.695 RESID 136 (R): HA 4.170 4.170 4.255 -0.085 RESID 136 (R): C 175.700 175.700 178.323 -2.623 RESID 136 (R): CA 58.900 58.900 58.108 0.792 RESID 136 (R): CB 29.900 29.900 30.650 -0.750 RESID 136 (R): H 7.555 7.555 7.567 -0.012 RESID 137 (V): N 119.018 119.018 120.747 -1.729 RESID 137 (V): HA 3.970 3.970 3.751 0.219 RESID 137 (V): C 175.600 175.600 177.398 -1.798 RESID 137 (V): CA 65.500 65.500 65.846 -0.346 RESID 137 (V): CB 31.700 31.700 31.689 0.011 RESID 137 (V): H 8.083 8.083 8.231 -0.148 RESID 138 (L): N 121.618 121.618 120.071 1.547 RESID 138 (L): HA 4.280 4.280 4.054 0.226 RESID 138 (L): C 174.600 174.600 178.677 -4.077 RESID 138 (L): CA 57.800 57.800 58.781 -0.981 RESID 138 (L): CB 41.800 41.800 41.366 0.434 RESID 138 (L): H 8.420 8.420 7.947 0.473 RESID 139 (E): N 120.510 120.510 118.259 2.251 RESID 139 (E): HA 4.020 4.020 4.013 0.007 RESID 139 (E): C 175.500 175.500 178.793 -3.293 RESID 139 (E): CA 59.500 59.500 59.215 0.285 RESID 139 (E): CB 29.200 29.200 29.078 0.122 RESID 139 (E): H 8.061 8.061 8.034 0.027 RESID 140 (E): N 117.765 117.765 119.275 -1.510 RESID 140 (E): HA 4.170 4.170 4.139 0.031 RESID 140 (E): C 176.400 176.400 178.912 -2.512 RESID 140 (E): CA 58.600 58.600 59.252 -0.652 RESID 140 (E): CB 29.400 29.400 29.433 -0.033 RESID 140 (E): H 7.844 7.844 7.539 0.305 RESID 141 (S): N 113.130 113.130 114.781 -1.651 RESID 141 (S): HA 4.320 4.320 4.387 -0.067 RESID 141 (S): C 179.400 179.400 176.716 2.684 RESID 141 (S): CA 59.300 59.300 61.605 -2.305 RESID 141 (S): CB 63.900 63.900 63.397 0.503 RESID 141 (S): H 7.805 7.805 7.677 0.128 RESID 142 (K): N 121.915 121.915 120.026 1.889 RESID 142 (K): HA 4.030 4.030 4.046 -0.016 RESID 142 (K): C 177.400 177.400 177.718 -0.318 RESID 142 (K): CA 58.600 58.600 58.762 -0.162 RESID 142 (K): CB 32.000 32.000 32.207 -0.207 RESID 142 (K): H 7.420 7.420 8.069 -0.649 RESID 143 (N): N 115.338 115.338 116.383 -1.045 RESID 143 (N): HA 4.610 4.610 4.604 0.006 RESID 143 (N): C 180.000 180.000 175.334 4.666 RESID 143 (N): CA 54.100 54.100 54.900 -0.800 RESID 143 (N): CB 39.000 39.000 39.123 -0.123 RESID 143 (N): H 7.982 7.982 7.628 0.354 RESID 144 (N): N 117.300 117.300 115.134 2.166 RESID 144 (N): HA 5.010 5.010 5.046 -0.036 RESID 144 (N): CA 51.000 51.000 51.431 -0.430 RESID 144 (N): CB 39.700 39.700 41.310 -1.610 RESID 144 (N): H 7.604 7.604 7.676 -0.072 RESID 145 (P): HA 4.330 4.330 4.407 -0.077 RESID 145 (P): CA 62.500 62.500 63.362 -0.862 RESID 145 (P): CB 32.600 32.600 31.375 1.225 RESID 146 (I): N 122.353 122.353 122.869 -0.516 RESID 146 (I): HA 3.670 3.670 3.677 -0.007 RESID 146 (I): C 181.500 181.500 175.529 5.971 RESID 146 (I): CA 58.100 58.100 61.444 -3.344 RESID 146 (I): CB 32.400 32.400 38.326 -5.926 RESID 146 (I): H 8.325 8.325 7.581 0.744 RESID 147 (N): N 117.423 117.423 115.290 2.133 RESID 147 (N): HA 4.900 4.900 3.084 1.816 RESID 147 (N): C 180.100 180.100 175.037 5.063 RESID 147 (N): CA 51.600 51.600 53.206 -1.606 RESID 147 (N): CB 38.600 38.600 37.101 1.499 RESID 147 (N): H 7.642 7.642 8.196 -0.554 RESID 148 (T): N 106.259 106.259 115.790 -9.531 RESID 148 (T): HA 4.060 4.060 3.991 0.069 RESID 148 (T): C 181.300 181.300 174.748 6.552 RESID 148 (T): CA 58.600 58.600 65.159 -6.559 RESID 148 (T): CB 73.600 73.600 69.254 4.346 RESID 148 (T): H 7.198 7.198 7.309 -0.111 RESID 149 (A): N 122.734 122.734 120.260 2.474 RESID 149 (A): HA 3.200 3.200 4.020 -0.820 RESID 149 (A): C 176.000 176.000 176.768 -0.768 RESID 149 (A): CA 55.300 55.300 53.433 1.867 RESID 149 (A): CB 17.700 17.700 17.841 -0.141 RESID 149 (A): H 7.921 7.921 7.816 0.105 RESID 150 (E): N 116.169 116.169 120.206 -4.037 RESID 150 (E): HA 3.790 3.790 4.042 -0.252 RESID 150 (E): C 174.600 174.600 177.935 -3.335 RESID 150 (E): CA 60.400 60.400 58.456 1.944 RESID 150 (E): CB 29.000 29.000 29.365 -0.365 RESID 150 (E): H 8.642 8.642 8.843 -0.201 RESID 151 (R): N 118.824 118.824 120.829 -2.005 RESID 151 (R): HA 4.170 4.170 4.112 0.058 RESID 151 (R): CA 58.600 58.600 58.684 -0.084 RESID 151 (R): CB 30.200 30.200 29.292 0.908 RESID 151 (R): H 7.807 7.807 8.559 -0.752 RESID 152 (L): HA 3.980 3.980 4.031 -0.051 RESID 152 (L): C 176.200 176.200 178.347 -2.147 RESID 152 (L): CA 57.900 57.900 57.757 0.143 RESID 152 (L): CB 41.500 41.500 41.144 0.356 RESID 152 (L): H 7.880 7.880 7.986 -0.106 RESID 153 (L): N 119.653 119.653 116.949 2.704 RESID 153 (L): HA 3.910 3.910 3.819 0.091 RESID 153 (L): C 174.800 174.800 179.035 -4.235 RESID 153 (L): CA 57.900 57.900 57.483 0.417 RESID 153 (L): CB 40.400 40.400 40.638 -0.238 RESID 153 (L): H 8.835 8.835 8.080 0.755 RESID 154 (A): N 123.899 123.899 121.523 2.376 RESID 154 (A): HA 4.240 4.240 4.107 0.133 RESID 154 (A): C 174.300 174.300 179.281 -4.981 RESID 154 (A): CA 55.000 55.000 54.795 0.205 RESID 154 (A): CB 17.800 17.800 18.078 -0.278 RESID 154 (A): H 7.883 7.883 8.527 -0.644 RESID 155 (A): N 122.881 122.881 121.791 1.090 RESID 155 (A): HA 4.320 4.320 4.027 0.293 RESID 155 (A): C 175.200 175.200 179.233 -4.033 RESID 155 (A): CA 55.100 55.100 54.850 0.250 RESID 155 (A): CB 17.800 17.800 18.297 -0.498 RESID 155 (A): H 7.821 7.821 8.499 -0.678 RESID 156 (K): N 119.302 119.302 119.602 -0.300 RESID 156 (K): HA 3.800 3.800 4.020 -0.220 RESID 156 (K): C 176.900 176.900 178.361 -1.461 RESID 156 (K): CA 60.300 60.300 59.462 0.838 RESID 156 (K): CB 31.600 31.600 32.558 -0.958 RESID 156 (K): H 8.587 8.587 7.736 0.851 RESID 157 (A): N 121.797 121.797 119.791 2.006 RESID 157 (A): HA 4.310 4.310 4.002 0.308 RESID 157 (A): C 174.700 174.700 179.549 -4.849 RESID 157 (A): CA 55.000 55.000 55.243 -0.243 RESID 157 (A): CB 17.800 17.800 18.024 -0.224 RESID 157 (A): H 8.219 8.219 7.927 0.292 RESID 158 (Q): N 118.698 118.698 118.187 0.511 RESID 158 (Q): HA 4.140 4.140 4.139 0.001 RESID 158 (Q): C 175.200 175.200 178.072 -2.872 RESID 158 (Q): CA 59.000 59.000 58.452 0.548 RESID 158 (Q): CB 28.100 28.100 28.159 -0.059 RESID 158 (Q): H 7.887 7.887 7.726 0.161 RESID 159 (I): N 120.466 120.466 120.252 0.214 RESID 159 (I): HA 3.650 3.650 3.780 -0.130 RESID 159 (I): C 176.900 176.900 177.928 -1.028 RESID 159 (I): CA 65.400 65.400 64.202 1.198 RESID 159 (I): CB 37.600 37.600 37.911 -0.312 RESID 159 (I): H 8.033 8.033 7.830 0.203 RESID 160 (E): N 119.910 119.910 120.400 -0.490 RESID 160 (E): HA 3.770 3.770 3.969 -0.199 RESID 160 (E): C 175.300 175.300 178.994 -3.694 RESID 160 (E): CA 60.300 60.300 59.958 0.342 RESID 160 (E): CB 30.100 30.100 29.669 0.431 RESID 160 (E): H 8.900 8.900 8.882 0.018 RESID 161 (N): N 118.514 118.514 116.970 1.544 RESID 161 (N): HA 4.470 4.470 4.504 -0.034 RESID 161 (N): C 176.800 176.800 178.299 -1.499 RESID 161 (N): CA 56.500 56.500 55.623 0.876 RESID 161 (N): CB 38.100 38.100 38.265 -0.165 RESID 161 (N): H 8.514 8.514 8.134 0.380 RESID 162 (Q): N 119.095 119.095 119.805 -0.710 RESID 162 (Q): HA 4.120 4.120 4.073 0.047 RESID 162 (Q): C 175.200 175.200 177.572 -2.372 RESID 162 (Q): CA 58.900 58.900 58.098 0.802 RESID 162 (Q): CB 28.900 28.900 28.160 0.740 RESID 162 (Q): H 7.955 7.955 7.733 0.222 RESID 163 (L): N 118.907 118.907 119.101 -0.194 RESID 163 (L): HA 4.010 4.010 4.005 0.005 RESID 163 (L): C 176.400 176.400 178.202 -1.802 RESID 163 (L): CA 57.800 57.800 58.195 -0.395 RESID 163 (L): CB 40.700 40.700 41.716 -1.016 RESID 163 (L): H 8.687 8.687 7.394 1.293 RESID 164 (K): N 120.683 120.683 116.718 3.965 RESID 164 (K): HA 4.000 4.000 4.037 -0.037 RESID 164 (K): C 176.100 176.100 178.492 -2.392 RESID 164 (K): CA 60.000 60.000 58.848 1.152 RESID 164 (K): CB 32.300 32.300 32.193 0.107 RESID 164 (K): H 8.034 8.034 7.670 0.364 RESID 165 (V): N 119.207 119.207 119.773 -0.566 RESID 165 (V): HA 3.750 3.750 3.859 -0.109 RESID 165 (V): C 175.900 175.900 177.863 -1.963 RESID 165 (V): CA 66.100 66.100 65.824 0.276 RESID 165 (V): CB 31.700 31.700 31.728 -0.028 RESID 165 (V): H 7.336 7.336 7.558 -0.222 RESID 166 (V): N 119.062 119.062 117.781 1.281 RESID 166 (V): HA 3.590 3.590 3.648 -0.058 RESID 166 (V): C 176.000 176.000 177.513 -1.513 RESID 166 (V): CA 66.600 66.600 66.200 0.400 RESID 166 (V): CB 31.500 31.500 30.752 0.749 RESID 166 (V): H 7.640 7.640 8.155 -0.515 RESID 167 (K): N 121.073 121.073 120.061 1.012 RESID 167 (K): HA 3.650 3.650 3.899 -0.249 RESID 167 (K): C 175.100 175.100 178.590 -3.490 RESID 167 (K): CA 60.600 60.600 60.197 0.403 RESID 167 (K): CB 33.000 33.000 32.141 0.859 RESID 167 (K): H 8.717 8.717 7.892 0.825 RESID 168 (E): N 119.578 119.578 118.704 0.874 RESID 168 (E): HA 4.070 4.070 4.097 -0.027 RESID 168 (E): C 175.400 175.400 179.306 -3.906 RESID 168 (E): CA 59.100 59.100 59.321 -0.221 RESID 168 (E): CB 29.200 29.200 29.261 -0.061 RESID 168 (E): H 8.366 8.366 7.774 0.592 RESID 169 (K): N 118.505 118.505 116.835 1.670 RESID 169 (K): HA 4.170 4.170 4.241 -0.071 RESID 169 (K): C 177.100 177.100 178.318 -1.218 RESID 169 (K): CA 57.900 57.900 57.009 0.891 RESID 169 (K): CB 32.100 32.100 32.191 -0.091 RESID 169 (K): H 7.873 7.873 7.440 0.433 RESID 170 (Q): N 114.942 114.942 117.878 -2.936 RESID 170 (Q): HA 4.180 4.180 4.168 0.012 RESID 170 (Q): C 178.500 178.500 177.438 1.062 RESID 170 (Q): CA 55.300 55.300 57.868 -2.568 RESID 170 (Q): CB 27.600 27.600 29.039 -1.439 RESID 170 (Q): H 7.674 7.674 8.209 -0.535 RESID 171 (N): N 116.214 116.214 118.053 -1.839 RESID 171 (N): HA 4.540 4.540 4.564 -0.024 RESID 171 (N): C 180.300 180.300 175.462 4.838 RESID 171 (N): CA 53.900 53.900 55.921 -2.021 RESID 171 (N): CB 38.100 38.100 39.768 -1.668 RESID 171 (N): H 7.720 7.720 8.201 -0.481 RESID 172 (I): N 119.025 119.025 116.285 2.740 RESID 172 (I): HA 4.240 4.240 4.505 -0.265 RESID 172 (I): C 178.400 178.400 173.684 4.716 RESID 172 (I): CA 60.300 60.300 61.048 -0.748 RESID 172 (I): CB 38.400 38.400 40.065 -1.665 RESID 172 (I): H 8.267 8.267 7.399 0.868 RESID 173 (E): N 124.603 124.603 127.810 -3.207 RESID 173 (E): HA 4.260 4.260 4.537 -0.277 RESID 173 (E): C 178.300 178.300 175.365 2.935 RESID 173 (E): CA 56.600 56.600 54.982 1.618 RESID 173 (E): CB 30.200 30.200 28.745 1.455 RESID 173 (E): H 8.502 8.502 8.619 -0.117 RESID 174 (N): N 120.404 120.404 118.119 2.285 RESID 174 (N): HA 4.700 4.700 4.379 0.321 RESID 174 (N): C 178.800 178.800 175.049 3.751 RESID 174 (N): CA 53.400 53.400 53.314 0.086 RESID 174 (N): CB 38.800 38.800 37.193 1.607 RESID 174 (N): H 8.546 8.546 8.431 0.115 RESID 175 (G): N 109.651 109.651 105.028 4.623 RESID 175 (G): C 179.500 179.500 174.565 4.935 RESID 175 (G): CA 45.700 45.700 44.394 1.306 RESID 175 (G): H 8.513 8.513 7.800 0.713 RESID 176 (G): N 108.998 108.998 107.527 1.471 RESID 176 (G): C 180.500 180.500 174.485 6.015 RESID 176 (G): CA 45.400 45.400 45.075 0.326 RESID 176 (G): H 8.445 8.445 8.151 0.294 RESID 177 (E): N 120.799 120.799 118.535 2.264 RESID 177 (E): HA 4.270 4.270 4.057 0.213 RESID 177 (E): C 177.900 177.900 176.273 1.627 RESID 177 (E): CA 56.700 56.700 57.342 -0.642 RESID 177 (E): CB 30.200 30.200 30.050 0.150 RESID 177 (E): H 8.353 8.353 8.289 0.064 RESID 178 (K): N 122.519 122.519 125.116 -2.597 RESID 178 (K): HA 4.290 4.290 4.435 -0.145 RESID 178 (K): C 177.900 177.900 174.661 3.239 RESID 178 (K): CA 56.500 56.500 55.939 0.561 RESID 178 (K): CB 32.700 32.700 33.883 -1.183 RESID 178 (K): H 8.390 8.390 8.292 0.098 RESID 179 (K): N 122.058 122.058 124.285 -2.227 RESID 179 (K): HA 4.260 4.260 4.489 -0.229 RESID 179 (K): C 178.300 178.300 174.249 4.051 RESID 179 (K): CA 56.500 56.500 56.049 0.451 RESID 179 (K): CB 32.700 32.700 33.769 -1.069 RESID 179 (K): H 8.295 8.295 8.561 -0.266 RESID 180 (N): N 119.356 119.356 121.601 -2.245 RESID 180 (N): HA 4.700 4.700 4.825 -0.125 RESID 180 (N): C 179.700 179.700 174.881 4.819 RESID 180 (N): CA 53.200 53.200 52.978 0.222 RESID 180 (N): CB 38.700 38.700 40.405 -1.705 RESID 180 (N): H 8.424 8.424 8.194 0.230 RESID 181 (N): N 119.561 119.561 119.070 0.491 RESID 181 (N): HA 4.690 4.690 4.533 0.157 RESID 181 (N): C 179.200 179.200 175.914 3.286 RESID 181 (N): CA 53.300 53.300 54.196 -0.895 RESID 181 (N): CB 38.700 38.700 38.444 0.256 RESID 181 (N): H 8.394 8.394 8.787 -0.393 RESID 182 (K): N 121.540 121.540 118.500 3.040 RESID 182 (K): HA 4.320 4.320 4.088 0.232 RESID 182 (K): C 177.900 177.900 177.267 0.633 RESID 182 (K): CA 56.500 56.500 57.585 -1.085 RESID 182 (K): CB 32.800 32.800 32.455 0.345 RESID 182 (K): H 8.304 8.304 7.994 0.310 RESID 183 (S): N 116.603 116.603 113.083 3.520 RESID 183 (S): HA 4.460 4.460 3.946 0.514 RESID 183 (S): C 180.300 180.300 173.957 6.343 RESID 183 (S): CA 58.700 58.700 60.487 -1.787 RESID 183 (S): CB 63.800 63.800 62.490 1.310 RESID 183 (S): H 8.257 8.257 7.841 0.416 RESID 184 (K): N 123.544 123.544 123.427 0.117 RESID 184 (K): HA 4.330 4.330 4.337 -0.007 RESID 184 (K): C 178.300 178.300 176.054 2.246 RESID 184 (K): CA 56.400 56.400 55.986 0.414 RESID 184 (K): CB 33.000 33.000 32.941 0.059 RESID 184 (K): H 8.309 8.309 7.917 0.392 RESID 185 (K): N 122.892 122.892 124.082 -1.190 RESID 185 (K): HA 4.280 4.280 4.193 0.087 RESID 185 (K): C 178.300 178.300 177.069 1.231 RESID 185 (K): CA 56.300 56.300 56.616 -0.316 RESID 185 (K): CB 33.200 33.200 32.420 0.779 RESID 185 (K): H 8.265 8.265 8.462 -0.197 RESID 186 (K): N 123.989 123.989 125.055 -1.066 RESID 186 (K): HA 4.290 4.290 4.122 0.168 RESID 186 (K): C 179.100 179.100 176.966 2.134 RESID 186 (K): CA 56.400 56.400 57.615 -1.215 RESID 186 (K): CB 33.100 33.100 32.640 0.460 RESID 186 (K): H 8.357 8.357 8.492 -0.135 N HA C CA CB H RESID 23 (I): 6.836 -0.185 2.708 0.907 -1.268 0.159 RESID 24 (G): 4.912 ----- 7.014 -0.322 ----- -0.167 RESID 25 (L): 0.493 -0.238 -0.499 1.932 -0.107 0.498 RESID 26 (V): 3.181 -0.517 2.609 0.887 -0.398 -0.151 RESID 27 (E): 4.583 0.079 1.914 0.444 2.450 0.044 RESID 28 (R): 2.733 0.286 2.533 0.502 1.240 -0.008 RESID 29 (T): 1.678 0.146 5.651 -0.173 1.404 -0.223 RESID 30 (N): 2.095 0.070 3.452 0.743 -0.284 0.136 RESID 31 (A): 1.871 -0.369 -3.340 1.605 0.002 0.361 RESID 32 (A): 1.721 0.109 -4.955 1.072 -0.875 0.481 RESID 33 (L): 2.902 0.324 -1.868 1.804 0.776 -0.117 RESID 34 (E): 2.309 0.003 -2.146 0.834 0.140 -0.126 RESID 35 (S): 0.595 0.000 ----- 0.693 -0.236 0.044 RESID 36 (S): 2.428 -0.134 0.836 2.997 ----- 0.447 RESID 37 (S): 0.533 0.312 2.686 0.071 -0.990 0.490 RESID 38 (K): 4.757 -0.028 -2.320 1.382 0.176 0.247 RESID 39 (D): -0.892 0.138 -1.720 0.544 0.397 0.761 RESID 40 (L): 0.569 0.312 -2.000 0.295 -0.930 0.617 RESID 41 (K): 2.264 -0.180 -3.537 1.430 0.026 0.618 RESID 42 (N): 0.898 -0.079 -0.305 1.350 -0.235 0.028 RESID 43 (K): 1.708 0.072 -2.705 1.085 0.667 -0.049 RESID 44 (I): -0.001 -0.287 -0.103 1.384 -1.261 1.192 RESID 45 (L): 0.198 0.036 -3.314 0.101 1.289 -0.615 RESID 46 (K): 1.746 -0.185 -3.508 1.689 -0.315 0.390 RESID 47 (I): 2.869 -0.197 -3.084 2.634 1.637 0.138 RESID 48 (K): 0.868 -0.073 -3.224 -0.071 0.180 0.608 RESID 49 (K): 2.909 0.050 -4.202 0.957 0.202 0.792 RESID 50 (E): 1.838 0.001 -1.795 0.280 -0.555 0.803 RESID 51 (A): 1.037 0.069 -5.694 0.320 -0.896 0.846 RESID 52 (T): -0.474 0.304 -1.451 -0.996 0.652 0.854 RESID 53 (G): 3.231 ----- 5.036 1.085 ----- 0.431 RESID 54 (K): -0.305 -0.057 1.549 0.844 0.555 -0.815 RESID 55 (G): -1.658 ----- 5.497 -0.512 ----- -0.063 RESID 56 (V): 3.649 -0.444 3.942 2.110 -0.402 0.238 RESID 57 (L): 2.960 0.142 0.600 -0.549 1.187 -0.080 RESID 58 (F): -0.189 -0.059 1.482 0.002 0.955 0.059 RESID 59 (E): -0.233 0.293 1.624 -0.934 2.045 1.491 RESID 60 (A): 2.106 0.052 -1.277 -0.623 -0.022 0.696 RESID 61 (F): 0.650 0.455 4.426 -0.089 1.324 -0.040 RESID 62 (T): -0.037 0.295 5.270 -1.438 1.737 -0.119 RESID 63 (G): 2.337 ----- 6.226 -0.508 ----- 0.388 RESID 64 (L): ----- -0.527 1.238 1.574 2.035 ----- RESID 65 (K): 3.103 0.359 1.926 -0.962 2.576 -0.192 RESID 66 (T): 8.764 0.297 4.078 -0.924 2.654 0.151 RESID 67 (G): 0.419 ----- 4.704 -1.078 ----- 0.138 RESID 68 (S): 0.673 0.113 4.253 -1.178 0.592 -0.176 RESID 69 (K): 4.017 0.121 2.062 0.930 0.680 0.246 RESID 70 (V): 0.799 0.378 3.526 0.003 1.340 0.632 RESID 71 (T): -2.661 0.172 5.456 -1.026 0.970 -0.040 RESID 72 (S): -4.926 0.122 3.298 -1.206 0.664 -0.348 RESID 73 (G): 2.135 ----- 4.102 0.448 ----- 0.178 RESID 74 (G): -2.230 ----- 4.557 -1.121 ----- 0.412 RESID 75 (L): ----- -0.062 -1.139 3.158 0.167 ----- RESID 76 (A): -2.457 0.082 -4.847 0.284 -0.357 0.869 RESID 77 (L): 0.454 -0.061 -0.802 0.579 -0.194 0.013 RESID 78 (R): 1.267 0.252 -1.796 1.274 0.913 -0.118 RESID 79 (E): -2.099 -0.131 -2.348 0.448 0.404 0.958 RESID 80 (A): -0.136 0.154 -3.931 0.038 -0.197 0.236 RESID 81 (K): -1.496 -0.178 -2.337 2.400 1.338 0.574 RESID 82 (V): -0.620 -0.479 -0.595 3.410 -0.335 0.924 RESID 83 (Q): -0.797 0.069 -2.160 0.472 0.839 0.399 RESID 84 (A): -1.760 -0.258 -5.367 0.280 0.602 0.991 RESID 85 (I): 3.489 -0.219 -2.363 2.034 0.777 0.253 RESID 86 (V): 6.527 0.009 -3.594 0.371 0.278 1.206 RESID 87 (E): 0.164 0.010 -5.145 -0.320 -0.974 0.008 RESID 88 (T): 5.212 0.234 0.959 1.348 -0.483 -0.375 RESID 89 (G): -0.045 ----- 2.877 0.969 ----- 0.608 RESID 90 (K): -2.105 -0.002 -3.631 1.013 0.005 -0.425 RESID 91 (F): -0.860 0.111 0.901 0.492 0.625 -0.305 RESID 92 (L): -1.120 -0.252 -1.691 0.136 -1.376 0.315 RESID 93 (K): 1.573 -0.006 -1.863 0.330 -0.714 0.217 RESID 94 (I): 0.788 0.098 -1.543 1.522 -0.196 -0.566 RESID 95 (I): 0.533 -0.006 0.494 -1.463 -1.759 0.114 RESID 96 (E): -0.945 -0.127 -0.225 0.267 0.746 -0.217 RESID 97 (E): 0.691 -0.317 -3.150 2.351 0.445 0.570 RESID 98 (E): -0.734 -0.356 -2.407 0.750 -0.931 0.983 RESID 99 (A): -0.916 -0.201 -4.093 1.441 0.304 1.139 RESID 100 (L): -3.403 0.020 -5.226 0.394 -0.311 0.168 RESID 101 (K): -0.677 0.069 -2.667 0.418 1.026 0.064 RESID 102 (L): -0.789 0.257 -2.348 -2.523 2.872 -0.741 RESID 103 (K): 2.991 -0.053 -0.747 2.186 0.612 -0.016 RESID 104 (E): -2.444 0.225 -1.326 -0.817 0.178 0.334 RESID 105 (T): -2.784 0.191 2.678 -0.510 0.813 -0.129 RESID 106 (G): -0.539 ----- 7.081 0.142 ----- 0.637 RESID 107 (N): -1.418 0.554 2.541 -1.531 2.850 0.719 RESID 108 (S): -6.420 0.261 1.821 -0.104 0.246 0.314 RESID 109 (G): -0.708 ----- 1.930 0.405 ----- 0.154 RESID 110 (Q): 0.322 -0.096 -2.367 0.932 -0.272 -0.010 RESID 111 (F): -3.575 0.200 ----- 0.619 -1.022 -1.534 RESID 112 (L): 2.986 0.814 -3.363 1.196 1.019 0.385 RESID 113 (A): -1.630 0.327 -6.227 0.002 0.025 0.179 RESID 114 (M): 0.918 0.161 -0.251 2.789 2.472 -0.037 RESID 115 (F): 0.203 0.246 1.059 -0.318 -0.245 1.273 RESID 116 (D): 0.921 -0.124 -3.140 0.845 -0.777 0.403 RESID 117 (L): 0.027 -0.213 -2.205 0.927 -0.178 0.713 RESID 118 (M): 0.252 -0.097 -1.193 1.370 0.865 -0.241 RESID 119 (L): 1.674 -0.262 -2.135 1.103 -0.595 0.919 RESID 120 (E): -0.323 -0.187 -4.882 0.320 -0.427 0.314 RESID 121 (V): 2.201 -0.137 -1.012 0.397 0.259 0.267 RESID 122 (V): 5.906 -0.136 -1.717 2.902 1.405 0.422 RESID 123 (E): 1.652 0.119 -3.705 1.022 -0.351 0.229 RESID 124 (S): 1.278 ----- 1.805 1.206 ----- 0.260 RESID 125 (L): -3.279 0.047 -2.943 -1.034 0.330 -0.197 RESID 126 (E): 0.974 -0.240 -4.244 0.497 -1.383 0.244 RESID 127 (D): -0.746 -0.005 -0.587 -0.274 0.178 -0.607 RESID 128 (V): -6.104 -0.172 4.223 -2.771 0.403 -0.686 RESID 129 (G): -5.735 ----- 5.720 0.119 ----- -0.170 RESID 130 (I): -0.114 -0.116 5.467 0.452 -2.700 0.187 RESID 131 (I): -1.406 -0.128 1.584 -0.007 1.385 -0.374 RESID 132 (G): -2.847 ----- 4.811 1.871 ----- 0.603 RESID 133 (L): 4.437 -0.583 -0.549 3.304 0.870 -0.435 RESID 134 (K): -2.896 -0.290 -0.365 0.851 -0.027 1.054 RESID 135 (A): -0.162 -0.132 -5.337 0.762 0.061 -0.313 RESID 136 (R): -0.695 -0.085 -2.623 0.792 -0.750 -0.012 RESID 137 (V): -1.729 0.219 -1.798 -0.346 0.011 -0.148 RESID 138 (L): 1.547 0.226 -4.077 -0.981 0.434 0.473 RESID 139 (E): 2.251 0.007 -3.293 0.285 0.122 0.027 RESID 140 (E): -1.510 0.031 -2.512 -0.652 -0.033 0.305 RESID 141 (S): -1.651 -0.067 2.684 -2.305 0.503 0.128 RESID 142 (K): 1.889 -0.016 -0.318 -0.162 -0.207 -0.649 RESID 143 (N): -1.045 0.006 4.666 -0.800 -0.123 0.354 RESID 144 (N): 2.166 -0.036 ----- -0.430 -1.610 -0.072 RESID 145 (P): ----- -0.077 ----- -0.862 1.225 ----- RESID 146 (I): -0.516 -0.007 5.971 -3.344 -5.926 0.744 RESID 147 (N): 2.133 1.816 5.063 -1.606 1.499 -0.554 RESID 148 (T): -9.531 0.069 6.552 -6.559 4.346 -0.111 RESID 149 (A): 2.474 -0.820 -0.768 1.867 -0.141 0.105 RESID 150 (E): -4.037 -0.252 -3.335 1.944 -0.365 -0.201 RESID 151 (R): -2.005 0.058 ----- -0.084 0.908 -0.752 RESID 152 (L): ----- -0.051 -2.147 0.143 0.356 -0.106 RESID 153 (L): 2.704 0.091 -4.235 0.417 -0.238 0.755 RESID 154 (A): 2.376 0.133 -4.981 0.205 -0.278 -0.644 RESID 155 (A): 1.090 0.293 -4.033 0.250 -0.498 -0.678 RESID 156 (K): -0.300 -0.220 -1.461 0.838 -0.958 0.851 RESID 157 (A): 2.006 0.308 -4.849 -0.243 -0.224 0.292 RESID 158 (Q): 0.511 0.001 -2.872 0.548 -0.059 0.161 RESID 159 (I): 0.214 -0.130 -1.028 1.198 -0.312 0.203 RESID 160 (E): -0.490 -0.199 -3.694 0.342 0.431 0.018 RESID 161 (N): 1.544 -0.034 -1.499 0.876 -0.165 0.380 RESID 162 (Q): -0.710 0.047 -2.372 0.802 0.740 0.222 RESID 163 (L): -0.194 0.005 -1.802 -0.395 -1.016 1.293 RESID 164 (K): 3.965 -0.037 -2.392 1.152 0.107 0.364 RESID 165 (V): -0.566 -0.109 -1.963 0.276 -0.028 -0.222 RESID 166 (V): 1.281 -0.058 -1.513 0.400 0.749 -0.515 RESID 167 (K): 1.012 -0.249 -3.490 0.403 0.859 0.825 RESID 168 (E): 0.874 -0.027 -3.906 -0.221 -0.061 0.592 RESID 169 (K): 1.670 -0.071 -1.218 0.891 -0.091 0.433 RESID 170 (Q): -2.936 0.012 1.062 -2.568 -1.439 -0.535 RESID 171 (N): -1.839 -0.024 4.838 -2.021 -1.668 -0.481 RESID 172 (I): 2.740 -0.265 4.716 -0.748 -1.665 0.868 RESID 173 (E): -3.207 -0.277 2.935 1.618 1.455 -0.117 RESID 174 (N): 2.285 0.321 3.751 0.086 1.607 0.115 RESID 175 (G): 4.623 ----- 4.935 1.306 ----- 0.713 RESID 176 (G): 1.471 ----- 6.015 0.326 ----- 0.294 RESID 177 (E): 2.264 0.213 1.627 -0.642 0.150 0.064 RESID 178 (K): -2.597 -0.145 3.239 0.561 -1.183 0.098 RESID 179 (K): -2.227 -0.229 4.051 0.451 -1.069 -0.266 RESID 180 (N): -2.245 -0.125 4.819 0.222 -1.705 0.230 RESID 181 (N): 0.491 0.157 3.286 -0.895 0.256 -0.393 RESID 182 (K): 3.040 0.232 0.633 -1.085 0.345 0.310 RESID 183 (S): 3.520 0.514 6.343 -1.787 1.310 0.416 RESID 184 (K): 0.117 -0.007 2.246 0.414 0.059 0.392 RESID 185 (K): -1.190 0.087 1.231 -0.316 0.779 -0.197 RESID 186 (K): -1.066 0.168 2.134 -1.215 0.460 -0.135 DATA CS_STAT_INFO N RMS: 2.591 ppm Count: 160 Average Difference: -0.469 +/- 2.557 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 169 Average Difference: -0.034 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 3.393 ppm Count: 160 Average Difference: -0.019 +/- 3.403 ppm DATA CS_STAT_INFO CA RMS: 1.324 ppm Count: 165 Average Difference: -0.299 +/- 1.293 ppm DATA CS_STAT_INFO CB RMS: 1.162 ppm Count: 149 Average Difference: -0.190 +/- 1.150 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 161 Average Difference: -0.188 +/- 0.487 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 22 (S): HA 4.320 4.320 4.500 -0.180 RESID 22 (S): C 178.300 178.300 173.280 5.020 RESID 22 (S): CA 58.200 58.200 58.913 -0.714 RESID 22 (S): CB 63.600 63.600 63.182 0.418 RESID 23 (I): N 122.504 122.504 118.249 4.255 RESID 23 (I): HA 4.170 4.170 4.505 -0.335 RESID 23 (I): C 178.300 178.300 175.533 2.767 RESID 23 (I): CA 61.600 61.600 60.710 0.890 RESID 23 (I): CB 38.600 38.600 39.714 -1.113 RESID 23 (I): H 8.230 8.230 7.584 0.646 RESID 24 (G): N 112.967 112.967 108.900 4.067 RESID 24 (G): C 180.700 180.700 175.067 5.633 RESID 24 (G): CA 45.300 45.300 45.142 0.158 RESID 24 (G): H 8.480 8.480 8.615 -0.135 RESID 25 (L): N 121.844 121.844 117.254 4.590 RESID 25 (L): HA 4.270 4.270 3.923 0.347 RESID 25 (L): C 176.900 176.900 176.654 0.246 RESID 25 (L): CA 56.000 56.000 56.989 -0.989 RESID 25 (L): CB 42.400 42.400 40.879 1.521 RESID 25 (L): H 8.053 8.053 7.958 0.095 RESID 26 (V): N 120.966 120.966 119.617 1.349 RESID 26 (V): HA 3.940 3.940 4.241 -0.301 RESID 26 (V): C 178.300 178.300 175.914 2.386 RESID 26 (V): CA 63.300 63.300 61.491 1.809 RESID 26 (V): CB 32.400 32.400 34.413 -2.014 RESID 26 (V): H 8.164 8.164 7.955 0.209 RESID 27 (E): N 123.816 123.816 126.360 -2.544 RESID 27 (E): HA 4.190 4.190 4.277 -0.087 RESID 27 (E): C 177.500 177.500 176.955 0.545 RESID 27 (E): CA 57.500 57.500 57.781 -0.281 RESID 27 (E): CB 30.000 30.000 30.119 -0.119 RESID 27 (E): H 8.468 8.468 8.457 0.011 RESID 28 (R): N 121.551 121.551 118.643 2.908 RESID 28 (R): HA 4.300 4.300 4.502 -0.202 RESID 28 (R): C 177.300 177.300 174.657 2.643 RESID 28 (R): CA 57.100 57.100 56.642 0.458 RESID 28 (R): CB 30.500 30.500 29.997 0.503 RESID 28 (R): H 8.362 8.362 8.069 0.293 RESID 29 (T): N 115.659 115.659 118.569 -2.910 RESID 29 (T): HA 4.230 4.230 4.362 -0.132 RESID 29 (T): C 180.200 180.200 175.024 5.176 RESID 29 (T): CA 63.000 63.000 62.744 0.256 RESID 29 (T): CB 69.600 69.600 68.873 0.727 RESID 29 (T): H 8.116 8.116 7.921 0.195 RESID 30 (N): N 120.773 120.773 119.405 1.368 RESID 30 (N): HA 4.610 4.610 4.701 -0.091 RESID 30 (N): C 178.800 178.800 175.773 3.027 RESID 30 (N): CA 54.000 54.000 52.289 1.711 RESID 30 (N): CB 38.500 38.500 38.622 -0.122 RESID 30 (N): H 8.645 8.645 8.371 0.274 RESID 31 (A): N 125.415 125.415 120.746 4.669 RESID 31 (A): HA 4.180 4.180 4.357 -0.177 RESID 31 (A): C 174.900 174.900 178.157 -3.257 RESID 31 (A): CA 55.100 55.100 53.231 1.869 RESID 31 (A): CB 18.500 18.500 19.146 -0.646 RESID 31 (A): H 8.423 8.423 7.766 0.657 RESID 32 (A): N 122.070 122.070 120.656 1.414 RESID 32 (A): HA 4.220 4.220 4.097 0.123 RESID 32 (A): C 173.500 173.500 177.652 -4.152 RESID 32 (A): CA 55.000 55.000 53.139 1.861 RESID 32 (A): CB 17.900 17.900 19.051 -1.151 RESID 32 (A): H 8.201 8.201 7.887 0.314 RESID 33 (L): N 119.724 119.724 115.595 4.129 RESID 33 (L): HA 4.190 4.190 3.868 0.322 RESID 33 (L): C 175.400 175.400 177.662 -2.262 RESID 33 (L): CA 57.500 57.500 56.051 1.449 RESID 33 (L): CB 41.900 41.900 41.269 0.631 RESID 33 (L): H 8.320 8.320 8.261 0.059 RESID 34 (E): N 121.272 121.272 118.520 2.752 RESID 34 (E): HA 3.980 3.980 4.045 -0.065 RESID 34 (E): C 175.400 175.400 177.961 -2.561 RESID 34 (E): CA 60.000 60.000 59.038 0.963 RESID 34 (E): CB 29.400 29.400 29.209 0.191 RESID 34 (E): H 8.505 8.505 8.690 -0.185 RESID 35 (S): N 114.596 114.596 113.683 0.913 RESID 35 (S): HA 4.200 4.200 4.170 0.030 RESID 35 (S): CA 61.800 61.800 61.673 0.127 RESID 35 (S): CB 62.600 62.600 63.069 -0.470 RESID 35 (S): H 8.322 8.322 8.503 -0.181 RESID 36 (S): N 117.044 117.044 114.671 2.373 RESID 36 (S): HA 4.400 4.400 4.561 -0.161 RESID 36 (S): C 177.000 177.000 176.238 0.762 RESID 36 (S): CA 62.400 62.400 59.755 2.645 RESID 36 (S): H 8.100 8.100 7.723 0.377 RESID 37 (S): N 118.600 118.600 118.427 0.173 RESID 37 (S): HA 4.200 4.200 3.906 0.294 RESID 37 (S): C 178.800 178.800 176.521 2.279 RESID 37 (S): CA 61.700 61.700 61.184 0.516 RESID 37 (S): CB 62.400 62.400 63.361 -0.961 RESID 37 (S): H 8.488 8.488 7.732 0.756 RESID 38 (K): N 123.694 123.694 119.244 4.450 RESID 38 (K): HA 3.950 3.950 4.028 -0.078 RESID 38 (K): C 175.700 175.700 177.806 -2.106 RESID 38 (K): CA 60.000 60.000 58.636 1.364 RESID 38 (K): CB 32.100 32.100 31.989 0.110 RESID 38 (K): H 7.778 7.778 7.580 0.198 RESID 39 (D): N 119.528 119.528 120.288 -0.760 RESID 39 (D): HA 4.430 4.430 4.401 0.029 RESID 39 (D): C 176.100 176.100 177.715 -1.615 RESID 39 (D): CA 57.300 57.300 55.970 1.330 RESID 39 (D): CB 41.000 41.000 40.718 0.282 RESID 39 (D): H 8.073 8.073 7.480 0.593 RESID 40 (L): N 120.811 120.811 120.685 0.126 RESID 40 (L): HA 4.140 4.140 3.942 0.198 RESID 40 (L): C 176.400 176.400 177.780 -1.380 RESID 40 (L): CA 57.800 57.800 57.769 0.031 RESID 40 (L): CB 40.700 40.700 41.785 -1.085 RESID 40 (L): H 7.913 7.913 7.344 0.569 RESID 41 (K): N 119.058 119.058 115.831 3.227 RESID 41 (K): HA 3.790 3.790 3.851 -0.061 RESID 41 (K): C 175.100 175.100 178.521 -3.421 RESID 41 (K): CA 60.500 60.500 58.758 1.742 RESID 41 (K): CB 32.000 32.000 31.411 0.589 RESID 41 (K): H 8.211 8.211 7.774 0.437 RESID 42 (N): N 117.136 117.136 115.907 1.229 RESID 42 (N): HA 4.510 4.510 4.588 -0.078 RESID 42 (N): C 176.500 176.500 177.066 -0.566 RESID 42 (N): CA 56.200 56.200 54.261 1.940 RESID 42 (N): CB 38.100 38.100 38.605 -0.505 RESID 42 (N): H 7.973 7.973 7.702 0.271 RESID 43 (K): N 122.912 122.912 122.114 0.798 RESID 43 (K): HA 4.090 4.090 4.023 0.067 RESID 43 (K): C 175.500 175.500 178.743 -3.243 RESID 43 (K): CA 59.700 59.700 58.551 1.149 RESID 43 (K): CB 32.500 32.500 31.643 0.857 RESID 43 (K): H 8.381 8.381 7.933 0.448 RESID 44 (I): N 120.306 120.306 119.675 0.631 RESID 44 (I): HA 3.570 3.570 3.678 -0.108 RESID 44 (I): C 177.200 177.200 177.281 -0.081 RESID 44 (I): CA 64.900 64.900 64.862 0.038 RESID 44 (I): CB 36.500 36.500 37.702 -1.202 RESID 44 (I): H 8.677 8.677 7.524 1.153 RESID 45 (L): N 119.402 119.402 118.708 0.694 RESID 45 (L): HA 4.000 4.000 3.773 0.227 RESID 45 (L): C 175.100 175.100 178.165 -3.065 RESID 45 (L): CA 58.300 58.300 57.658 0.642 RESID 45 (L): CB 41.400 41.400 41.553 -0.153 RESID 45 (L): H 7.693 7.693 7.600 0.093 RESID 46 (K): N 121.303 121.303 118.645 2.658 RESID 46 (K): HA 4.010 4.010 4.059 -0.049 RESID 46 (K): C 175.600 175.600 178.985 -3.385 RESID 46 (K): CA 60.100 60.100 59.119 0.981 RESID 46 (K): CB 32.300 32.300 32.613 -0.313 RESID 46 (K): H 7.788 7.788 7.788 0.000 RESID 47 (I): N 122.699 122.699 119.514 3.185 RESID 47 (I): HA 3.740 3.740 3.680 0.060 RESID 47 (I): C 175.500 175.500 178.597 -3.097 RESID 47 (I): CA 65.300 65.300 64.156 1.144 RESID 47 (I): CB 38.500 38.500 36.928 1.572 RESID 47 (I): H 8.503 8.503 7.344 1.159 RESID 48 (K): N 121.252 121.252 119.207 2.045 RESID 48 (K): HA 3.950 3.950 3.815 0.135 RESID 48 (K): C 175.600 175.600 178.870 -3.270 RESID 48 (K): CA 60.200 60.200 59.847 0.353 RESID 48 (K): CB 32.500 32.500 31.718 0.782 RESID 48 (K): H 8.570 8.570 7.781 0.789 RESID 49 (K): N 121.564 121.564 118.141 3.423 RESID 49 (K): HA 4.100 4.100 3.872 0.228 RESID 49 (K): C 174.700 174.700 178.795 -4.095 RESID 49 (K): CA 60.000 60.000 59.258 0.743 RESID 49 (K): CB 32.500 32.500 31.815 0.685 RESID 49 (K): H 8.409 8.409 7.693 0.716 RESID 50 (E): N 121.252 121.252 119.164 2.088 RESID 50 (E): HA 4.080 4.080 4.006 0.074 RESID 50 (E): C 175.400 175.400 177.625 -2.225 RESID 50 (E): CA 59.100 59.100 58.975 0.125 RESID 50 (E): CB 29.200 29.200 29.432 -0.232 RESID 50 (E): H 8.557 8.557 8.227 0.330 RESID 51 (A): N 121.972 121.972 120.514 1.458 RESID 51 (A): HA 4.240 4.240 4.176 0.064 RESID 51 (A): C 174.200 174.200 179.888 -5.688 RESID 51 (A): CA 55.000 55.000 54.694 0.306 RESID 51 (A): CB 18.000 18.000 19.167 -1.167 RESID 51 (A): H 8.239 8.239 7.871 0.368 RESID 52 (T): N 115.980 115.980 114.659 1.321 RESID 52 (T): HA 4.550 4.550 4.206 0.344 RESID 52 (T): C 175.600 175.600 177.311 -1.711 RESID 52 (T): CA 66.000 66.000 65.293 0.707 RESID 52 (T): CB 69.100 69.100 68.168 0.932 RESID 52 (T): H 8.881 8.881 7.796 1.085 RESID 53 (G): N 111.090 111.090 108.967 2.123 RESID 53 (G): C 179.900 179.900 175.148 4.752 RESID 53 (G): CA 46.700 46.700 45.636 1.064 RESID 53 (G): H 8.126 8.126 8.328 -0.202 RESID 54 (K): N 119.314 119.314 121.820 -2.506 RESID 54 (K): HA 4.420 4.420 4.487 -0.067 RESID 54 (K): C 178.100 178.100 176.523 1.577 RESID 54 (K): CA 56.300 56.300 53.840 2.460 RESID 54 (K): CB 33.100 33.100 32.503 0.597 RESID 54 (K): H 7.472 7.472 7.797 -0.325 RESID 55 (G): N 106.781 106.781 107.511 -0.730 RESID 55 (G): C 180.500 180.500 174.694 5.806 RESID 55 (G): CA 45.400 45.400 45.470 -0.070 RESID 55 (G): H 7.823 7.823 7.706 0.117 RESID 56 (V): N 120.628 120.628 120.561 0.067 RESID 56 (V): HA 3.680 3.680 4.032 -0.352 RESID 56 (V): C 179.600 179.600 176.680 2.920 RESID 56 (V): CA 63.300 63.300 62.849 0.451 RESID 56 (V): CB 31.700 31.700 32.630 -0.930 RESID 56 (V): H 7.673 7.673 7.212 0.461 RESID 57 (L): N 127.895 127.895 127.206 0.689 RESID 57 (L): HA 4.570 4.570 4.383 0.187 RESID 57 (L): C 178.100 178.100 176.816 1.284 RESID 57 (L): CA 53.600 53.600 55.343 -1.743 RESID 57 (L): CB 42.500 42.500 42.570 -0.070 RESID 57 (L): H 8.155 8.155 8.375 -0.220 RESID 58 (F): N 122.287 122.287 122.038 0.249 RESID 58 (F): HA 4.250 4.250 4.782 -0.532 RESID 58 (F): C 178.000 178.000 175.495 2.505 RESID 58 (F): CA 60.100 60.100 57.604 2.496 RESID 58 (F): CB 39.200 39.200 39.448 -0.248 RESID 58 (F): H 8.538 8.538 8.430 0.108 RESID 59 (E): N 120.158 120.158 124.208 -4.050 RESID 59 (E): HA 4.220 4.220 4.242 -0.022 RESID 59 (E): C 178.600 178.600 176.307 2.293 RESID 59 (E): CA 57.000 57.000 56.586 0.414 RESID 59 (E): CB 30.000 30.000 30.012 -0.012 RESID 59 (E): H 8.702 8.702 8.420 0.282 RESID 60 (A): N 123.507 123.507 120.683 2.824 RESID 60 (A): HA 4.250 4.250 4.277 -0.027 RESID 60 (A): C 177.000 177.000 175.882 1.118 RESID 60 (A): CA 52.700 52.700 52.200 0.500 RESID 60 (A): CB 19.100 19.100 18.798 0.302 RESID 60 (A): H 8.082 8.082 7.959 0.123 RESID 61 (F): N 117.838 117.838 116.131 1.707 RESID 61 (F): HA 4.650 4.650 4.468 0.182 RESID 61 (F): C 178.700 178.700 174.233 4.467 RESID 61 (F): CA 58.000 58.000 58.430 -0.430 RESID 61 (F): CB 39.400 39.400 39.254 0.146 RESID 61 (F): H 8.020 8.020 7.996 0.024 RESID 62 (T): N 113.512 113.512 111.962 1.550 RESID 62 (T): HA 4.330 4.330 4.459 -0.129 RESID 62 (T): C 179.600 179.600 174.581 5.019 RESID 62 (T): CA 61.800 61.800 60.651 1.149 RESID 62 (T): CB 70.000 70.000 69.852 0.148 RESID 62 (T): H 7.897 7.897 8.272 -0.375 RESID 63 (G): N 111.512 111.512 109.378 2.134 RESID 63 (G): C 180.400 180.400 175.323 5.077 RESID 63 (G): CA 45.500 45.500 44.506 0.994 RESID 63 (G): H 8.467 8.467 8.096 0.371 RESID 64 (L): HA 4.320 4.320 4.201 0.119 RESID 64 (L): C 177.900 177.900 178.073 -0.173 RESID 64 (L): CA 55.300 55.300 55.605 -0.305 RESID 64 (L): CB 42.400 42.400 41.629 0.771 RESID 65 (K): N 121.435 121.435 117.442 3.993 RESID 65 (K): HA 4.380 4.380 3.973 0.407 RESID 65 (K): C 177.900 177.900 176.518 1.382 RESID 65 (K): CA 56.500 56.500 57.917 -1.417 RESID 65 (K): CB 32.700 32.700 31.687 1.013 RESID 65 (K): H 8.349 8.349 8.541 -0.192 RESID 66 (T): N 114.569 114.569 106.411 8.158 RESID 66 (T): HA 4.280 4.280 4.005 0.275 RESID 66 (T): C 179.700 179.700 175.934 3.766 RESID 66 (T): CA 62.300 62.300 62.923 -0.624 RESID 66 (T): CB 69.900 69.900 67.519 2.381 RESID 66 (T): H 8.030 8.030 7.882 0.148 RESID 67 (G): N 110.147 110.147 107.764 2.383 RESID 67 (G): C 180.400 180.400 175.838 4.562 RESID 67 (G): CA 45.600 45.600 45.504 0.096 RESID 67 (G): H 7.927 7.927 8.087 -0.160 RESID 68 (S): N 115.744 115.744 114.590 1.154 RESID 68 (S): HA 4.440 4.440 4.497 -0.057 RESID 68 (S): C 180.100 180.100 175.182 4.918 RESID 68 (S): CA 58.700 58.700 57.809 0.891 RESID 68 (S): CB 63.900 63.900 62.372 1.528 RESID 68 (S): H 8.163 8.163 7.950 0.213 RESID 69 (K): N 123.051 123.051 121.946 1.105 RESID 69 (K): HA 4.370 4.370 4.143 0.227 RESID 69 (K): C 178.200 178.200 176.808 1.392 RESID 69 (K): CA 56.300 56.300 56.449 -0.149 RESID 69 (K): CB 33.000 33.000 32.111 0.889 RESID 69 (K): H 8.420 8.420 7.335 1.085 RESID 70 (V): N 121.188 121.188 116.925 4.263 RESID 70 (V): HA 4.170 4.170 3.916 0.254 RESID 70 (V): C 178.300 178.300 176.650 1.650 RESID 70 (V): CA 62.400 62.400 62.198 0.202 RESID 70 (V): CB 32.700 32.700 31.768 0.932 RESID 70 (V): H 8.172 8.172 7.236 0.936 RESID 71 (T): N 117.844 117.844 108.738 9.106 RESID 71 (T): HA 4.430 4.430 4.260 0.170 RESID 71 (T): C 180.000 180.000 174.330 5.670 RESID 71 (T): CA 61.800 61.800 62.594 -0.794 RESID 71 (T): CB 69.900 69.900 67.257 2.643 RESID 71 (T): H 8.245 8.245 8.190 0.055 RESID 72 (S): N 118.082 118.082 116.571 1.511 RESID 72 (S): HA 4.470 4.470 4.291 0.179 RESID 72 (S): C 179.700 179.700 176.308 3.392 RESID 72 (S): CA 58.900 58.900 60.383 -1.483 RESID 72 (S): CB 63.900 63.900 63.127 0.773 RESID 72 (S): H 8.371 8.371 7.502 0.869 RESID 73 (G): N 110.521 110.521 107.881 2.640 RESID 73 (G): C 179.900 179.900 174.085 5.815 RESID 73 (G): CA 45.900 45.900 45.246 0.654 RESID 73 (G): H 8.491 8.491 8.055 0.436 RESID 74 (G): N 108.714 108.714 107.926 0.788 RESID 74 (G): C 180.500 180.500 175.240 5.260 RESID 74 (G): CA 45.400 45.400 45.140 0.260 RESID 74 (G): H 8.280 8.280 7.830 0.450 RESID 75 (L): HA 4.280 4.280 4.254 0.026 RESID 75 (L): C 176.800 176.800 177.868 -1.068 RESID 75 (L): CA 58.100 58.100 55.744 2.356 RESID 75 (L): CB 41.800 41.800 41.154 0.645 RESID 76 (A): N 119.596 119.596 122.100 -2.504 RESID 76 (A): HA 4.210 4.210 4.195 0.015 RESID 76 (A): C 174.200 174.200 178.316 -4.116 RESID 76 (A): CA 55.000 55.000 54.133 0.867 RESID 76 (A): CB 18.500 18.500 18.947 -0.447 RESID 76 (A): H 8.335 8.335 7.454 0.881 RESID 77 (L): N 119.937 119.937 117.874 2.063 RESID 77 (L): HA 4.030 4.030 4.296 -0.266 RESID 77 (L): C 177.100 177.100 178.139 -1.039 RESID 77 (L): CA 57.800 57.800 56.338 1.462 RESID 77 (L): CB 41.500 41.500 42.354 -0.854 RESID 77 (L): H 7.672 7.672 7.678 -0.006 RESID 78 (R): N 119.483 119.483 118.612 0.871 RESID 78 (R): HA 4.270 4.270 4.080 0.190 RESID 78 (R): C 175.900 175.900 178.255 -2.355 RESID 78 (R): CA 59.900 59.900 58.475 1.425 RESID 78 (R): CB 31.000 31.000 29.659 1.341 RESID 78 (R): H 7.530 7.530 7.811 -0.281 RESID 79 (E): N 116.785 116.785 119.956 -3.171 RESID 79 (E): HA 3.930 3.930 4.139 -0.209 RESID 79 (E): C 175.600 175.600 177.612 -2.012 RESID 79 (E): CA 59.800 59.800 58.652 1.148 RESID 79 (E): CB 29.900 29.900 29.541 0.359 RESID 79 (E): H 8.658 8.658 7.806 0.852 RESID 80 (A): N 122.085 122.085 122.479 -0.394 RESID 80 (A): HA 4.180 4.180 4.178 0.002 RESID 80 (A): C 175.400 175.400 179.304 -3.904 RESID 80 (A): CA 55.000 55.000 54.855 0.145 RESID 80 (A): CB 18.300 18.300 18.740 -0.440 RESID 80 (A): H 7.815 7.815 7.259 0.556 RESID 81 (K): N 116.005 116.005 118.286 -2.281 RESID 81 (K): HA 3.840 3.840 4.092 -0.252 RESID 81 (K): C 176.000 176.000 179.029 -3.029 RESID 81 (K): CA 61.400 61.400 59.355 2.045 RESID 81 (K): CB 33.600 33.600 32.389 1.210 RESID 81 (K): H 8.123 8.123 7.552 0.571 RESID 82 (V): N 116.948 116.948 119.202 -2.254 RESID 82 (V): HA 3.430 3.430 3.864 -0.434 RESID 82 (V): C 177.000 177.000 177.777 -0.777 RESID 82 (V): CA 68.400 68.400 65.665 2.735 RESID 82 (V): CB 31.500 31.500 31.414 0.086 RESID 82 (V): H 8.069 8.069 7.474 0.595 RESID 83 (Q): N 118.325 118.325 119.366 -1.041 RESID 83 (Q): HA 3.960 3.960 3.920 0.040 RESID 83 (Q): C 175.800 175.800 178.269 -2.469 RESID 83 (Q): CA 59.200 59.200 59.068 0.132 RESID 83 (Q): CB 28.500 28.500 28.095 0.405 RESID 83 (Q): H 8.398 8.398 8.046 0.352 RESID 84 (A): N 120.436 120.436 122.131 -1.695 RESID 84 (A): HA 3.750 3.750 4.007 -0.257 RESID 84 (A): C 174.100 174.100 179.568 -5.468 RESID 84 (A): CA 55.400 55.400 55.017 0.383 RESID 84 (A): CB 18.500 18.500 18.343 0.157 RESID 84 (A): H 8.527 8.527 7.408 1.119 RESID 85 (I): N 122.678 122.678 118.530 4.148 RESID 85 (I): HA 3.450 3.450 3.764 -0.314 RESID 85 (I): C 176.100 176.100 178.616 -2.516 RESID 85 (I): CA 66.700 66.700 63.044 3.656 RESID 85 (I): CB 38.400 38.400 35.940 2.460 RESID 85 (I): H 8.470 8.470 7.794 0.676 RESID 86 (V): N 124.347 124.347 118.274 6.073 RESID 86 (V): HA 3.680 3.680 3.597 0.083 RESID 86 (V): C 174.500 174.500 178.119 -3.619 RESID 86 (V): CA 66.900 66.900 67.262 -0.362 RESID 86 (V): CB 31.600 31.600 31.238 0.362 RESID 86 (V): H 8.801 8.801 7.930 0.871 RESID 87 (E): N 117.844 117.844 118.896 -1.052 RESID 87 (E): HA 4.250 4.250 4.113 0.137 RESID 87 (E): C 174.500 174.500 178.738 -4.238 RESID 87 (E): CA 58.700 58.700 59.426 -0.726 RESID 87 (E): CB 28.300 28.300 29.562 -1.262 RESID 87 (E): H 8.242 8.242 8.202 0.040 RESID 88 (T): N 118.937 118.937 113.080 5.857 RESID 88 (T): HA 4.300 4.300 4.105 0.195 RESID 88 (T): C 177.800 177.800 176.917 0.883 RESID 88 (T): CA 67.600 67.600 66.061 1.539 RESID 88 (T): CB 67.800 67.800 68.419 -0.619 RESID 88 (T): H 8.301 8.301 8.281 0.020 RESID 89 (G): N 109.651 109.651 109.026 0.625 RESID 89 (G): C 178.500 178.500 176.014 2.486 RESID 89 (G): CA 47.500 47.500 46.967 0.534 RESID 89 (G): H 8.510 8.510 8.550 -0.040 RESID 90 (K): N 120.353 120.353 121.379 -1.026 RESID 90 (K): HA 4.090 4.090 4.137 -0.047 RESID 90 (K): C 175.400 175.400 178.546 -3.146 RESID 90 (K): CA 60.000 60.000 58.246 1.754 RESID 90 (K): CB 32.300 32.300 32.026 0.274 RESID 90 (K): H 7.357 7.357 7.481 -0.124 RESID 91 (F): N 120.335 120.335 120.531 -0.196 RESID 91 (F): HA 4.420 4.420 4.275 0.145 RESID 91 (F): C 177.900 177.900 177.275 0.625 RESID 91 (F): CA 60.900 60.900 60.636 0.264 RESID 91 (F): CB 39.900 39.900 39.657 0.243 RESID 91 (F): H 7.322 7.322 7.463 -0.141 RESID 92 (L): N 118.312 118.312 121.028 -2.716 RESID 92 (L): HA 3.720 3.720 4.077 -0.357 RESID 92 (L): C 176.300 176.300 178.001 -1.701 RESID 92 (L): CA 57.700 57.700 58.126 -0.426 RESID 92 (L): CB 40.400 40.400 42.031 -1.631 RESID 92 (L): H 8.477 8.477 8.719 -0.242 RESID 93 (K): N 118.505 118.505 117.438 1.067 RESID 93 (K): HA 4.100 4.100 4.054 0.046 RESID 93 (K): C 176.400 176.400 178.661 -2.261 RESID 93 (K): CA 58.800 58.800 58.838 -0.038 RESID 93 (K): CB 31.800 31.800 32.233 -0.433 RESID 93 (K): H 7.548 7.548 7.490 0.058 RESID 94 (I): N 121.209 121.209 119.875 1.334 RESID 94 (I): HA 3.810 3.810 3.925 -0.115 RESID 94 (I): C 176.300 176.300 177.742 -1.442 RESID 94 (I): CA 64.500 64.500 64.136 0.364 RESID 94 (I): CB 36.900 36.900 37.929 -1.029 RESID 94 (I): H 7.177 7.177 7.425 -0.248 RESID 95 (I): N 119.493 119.493 119.090 0.403 RESID 95 (I): HA 3.460 3.460 3.480 -0.020 RESID 95 (I): C 177.900 177.900 177.653 0.247 RESID 95 (I): CA 63.500 63.500 64.978 -1.478 RESID 95 (I): CB 35.200 35.200 37.881 -2.681 RESID 95 (I): H 7.468 7.468 7.256 0.212 RESID 96 (E): N 118.928 118.928 120.173 -1.245 RESID 96 (E): HA 3.800 3.800 3.887 -0.087 RESID 96 (E): C 177.800 177.800 178.682 -0.882 RESID 96 (E): CA 59.600 59.600 60.129 -0.529 RESID 96 (E): CB 30.200 30.200 29.521 0.679 RESID 96 (E): H 7.665 7.665 7.900 -0.235 RESID 97 (E): N 117.358 117.358 115.007 2.351 RESID 97 (E): HA 3.910 3.910 4.156 -0.246 RESID 97 (E): C 174.400 174.400 178.757 -4.357 RESID 97 (E): CA 59.700 59.700 58.195 1.505 RESID 97 (E): CB 29.900 29.900 29.242 0.658 RESID 97 (E): H 8.153 8.153 7.799 0.354 RESID 98 (E): N 117.859 117.859 120.523 -2.664 RESID 98 (E): HA 4.010 4.010 4.232 -0.222 RESID 98 (E): C 175.800 175.800 177.699 -1.899 RESID 98 (E): CA 58.500 58.500 57.913 0.587 RESID 98 (E): CB 29.200 29.200 29.713 -0.513 RESID 98 (E): H 8.635 8.635 8.046 0.589 RESID 99 (A): N 122.185 122.185 122.718 -0.533 RESID 99 (A): HA 4.010 4.010 4.287 -0.277 RESID 99 (A): C 175.100 175.100 179.351 -4.251 RESID 99 (A): CA 55.900 55.900 54.751 1.149 RESID 99 (A): CB 18.500 18.500 18.576 -0.076 RESID 99 (A): H 8.863 8.863 7.967 0.896 RESID 100 (L): N 115.150 115.150 119.224 -4.074 RESID 100 (L): HA 4.030 4.030 3.976 0.054 RESID 100 (L): C 173.900 173.900 178.177 -4.277 RESID 100 (L): CA 57.700 57.700 58.259 -0.559 RESID 100 (L): CB 41.500 41.500 42.065 -0.565 RESID 100 (L): H 8.108 8.108 7.635 0.473 RESID 101 (K): N 119.647 119.647 117.924 1.723 RESID 101 (K): HA 4.130 4.130 4.044 0.086 RESID 101 (K): C 176.200 176.200 179.022 -2.822 RESID 101 (K): CA 59.200 59.200 58.866 0.334 RESID 101 (K): CB 32.800 32.800 32.035 0.765 RESID 101 (K): H 7.636 7.636 7.811 -0.175 RESID 102 (L): N 117.240 117.240 119.160 -1.920 RESID 102 (L): HA 4.470 4.470 4.108 0.362 RESID 102 (L): C 176.500 176.500 178.657 -2.157 RESID 102 (L): CA 54.300 54.300 57.425 -3.125 RESID 102 (L): CB 43.500 43.500 40.714 2.787 RESID 102 (L): H 7.446 7.446 7.757 -0.311 RESID 103 (K): N 122.129 122.129 119.971 2.158 RESID 103 (K): HA 4.010 4.010 4.032 -0.022 RESID 103 (K): C 177.100 177.100 178.431 -1.331 RESID 103 (K): CA 60.600 60.600 59.263 1.337 RESID 103 (K): CB 32.900 32.900 32.284 0.616 RESID 103 (K): H 7.610 7.610 7.576 0.034 RESID 104 (E): N 115.818 115.818 116.692 -0.874 RESID 104 (E): HA 4.510 4.510 4.123 0.387 RESID 104 (E): C 177.000 177.000 178.371 -1.371 RESID 104 (E): CA 57.700 57.700 58.524 -0.824 RESID 104 (E): CB 30.200 30.200 29.760 0.440 RESID 104 (E): H 8.715 8.715 8.041 0.674 RESID 105 (T): N 108.241 108.241 108.091 0.150 RESID 105 (T): HA 4.500 4.500 4.220 0.280 RESID 105 (T): C 178.700 178.700 176.501 2.199 RESID 105 (T): CA 62.100 62.100 62.688 -0.588 RESID 105 (T): CB 70.500 70.500 69.661 0.839 RESID 105 (T): H 7.742 7.742 7.311 0.431 RESID 106 (G): N 111.035 111.035 111.775 -0.740 RESID 106 (G): C 181.400 181.400 174.038 7.362 RESID 106 (G): CA 45.700 45.700 45.572 0.128 RESID 106 (G): H 8.763 8.763 8.816 -0.053 RESID 107 (N): N 119.034 119.034 119.538 -0.504 RESID 107 (N): HA 5.140 5.140 4.570 0.570 RESID 107 (N): C 179.200 179.200 176.556 2.644 RESID 107 (N): CA 51.500 51.500 52.775 -1.275 RESID 107 (N): CB 40.500 40.500 38.371 2.129 RESID 107 (N): H 8.335 8.335 7.908 0.427 RESID 108 (S): N 116.036 116.036 121.608 -5.572 RESID 108 (S): HA 4.470 4.470 4.292 0.178 RESID 108 (S): C 178.600 178.600 176.566 2.034 RESID 108 (S): CA 61.600 61.600 61.721 -0.121 RESID 108 (S): CB 63.200 63.200 62.826 0.374 RESID 108 (S): H 8.764 8.764 8.601 0.163 RESID 109 (G): N 107.511 107.511 108.725 -1.214 RESID 109 (G): C 177.800 177.800 176.080 1.720 RESID 109 (G): CA 47.200 47.200 46.875 0.325 RESID 109 (G): H 8.506 8.506 8.544 -0.038 RESID 110 (Q): N 121.225 121.225 121.364 -0.139 RESID 110 (Q): HA 4.080 4.080 4.090 -0.010 RESID 110 (Q): C 176.100 176.100 178.401 -2.301 RESID 110 (Q): CA 58.500 58.500 58.110 0.390 RESID 110 (Q): CB 28.300 28.300 28.312 -0.012 RESID 110 (Q): H 7.829 7.829 7.829 0.000 RESID 111 (F): N 118.777 118.777 119.735 -0.958 RESID 111 (F): HA 4.350 4.350 4.293 0.057 RESID 111 (F): CA 61.800 61.800 61.942 -0.142 RESID 111 (F): CB 38.000 38.000 38.713 -0.713 RESID 111 (F): H 7.113 7.113 7.880 -0.767 RESID 112 (L): N 121.001 121.001 119.491 1.510 RESID 112 (L): HA 4.290 4.290 3.972 0.318 RESID 112 (L): C 175.200 175.200 178.597 -3.397 RESID 112 (L): CA 58.200 58.200 58.303 -0.103 RESID 112 (L): CB 41.900 41.900 41.104 0.796 RESID 112 (L): H 8.348 8.348 7.880 0.468 RESID 113 (A): N 120.650 120.650 120.995 -0.345 RESID 113 (A): HA 4.280 4.280 4.082 0.198 RESID 113 (A): C 173.200 173.200 179.541 -6.341 RESID 113 (A): CA 55.000 55.000 54.810 0.190 RESID 113 (A): CB 18.300 18.300 18.504 -0.204 RESID 113 (A): H 7.832 7.832 7.589 0.243 RESID 114 (M): N 118.322 118.322 119.194 -0.872 RESID 114 (M): HA 4.300 4.300 4.172 0.128 RESID 114 (M): C 177.200 177.200 177.683 -0.483 RESID 114 (M): CA 60.300 60.300 58.026 2.274 RESID 114 (M): CB 34.400 34.400 31.916 2.484 RESID 114 (M): H 7.857 7.857 7.391 0.466 RESID 115 (F): N 121.178 121.178 120.446 0.732 RESID 115 (F): HA 4.160 4.160 4.131 0.029 RESID 115 (F): C 178.100 178.100 177.385 0.715 RESID 115 (F): CA 61.600 61.600 62.132 -0.532 RESID 115 (F): CB 38.600 38.600 39.082 -0.482 RESID 115 (F): H 8.490 8.490 8.937 -0.447 RESID 116 (D): N 119.505 119.505 118.345 1.160 RESID 116 (D): HA 4.210 4.210 4.368 -0.158 RESID 116 (D): C 175.200 175.200 178.319 -3.119 RESID 116 (D): CA 57.700 57.700 56.365 1.335 RESID 116 (D): CB 40.100 40.100 40.931 -0.831 RESID 116 (D): H 8.412 8.412 8.094 0.318 RESID 117 (L): N 120.546 120.546 120.736 -0.190 RESID 117 (L): HA 4.200 4.200 4.026 0.174 RESID 117 (L): C 175.800 175.800 177.992 -2.192 RESID 117 (L): CA 57.800 57.800 57.660 0.140 RESID 117 (L): CB 42.200 42.200 42.099 0.101 RESID 117 (L): H 7.696 7.696 7.447 0.249 RESID 118 (M): N 118.941 118.941 116.834 2.107 RESID 118 (M): HA 4.000 4.000 4.110 -0.110 RESID 118 (M): C 177.000 177.000 179.050 -2.050 RESID 118 (M): CA 60.400 60.400 57.985 2.415 RESID 118 (M): CB 33.400 33.400 31.587 1.813 RESID 118 (M): H 8.158 8.158 7.685 0.473 RESID 119 (L): N 118.854 118.854 116.550 2.304 RESID 119 (L): HA 3.770 3.770 4.003 -0.233 RESID 119 (L): C 176.000 176.000 177.960 -1.960 RESID 119 (L): CA 57.600 57.600 56.426 1.173 RESID 119 (L): CB 40.900 40.900 41.249 -0.349 RESID 119 (L): H 8.329 8.329 7.333 0.996 RESID 120 (E): N 119.980 119.980 119.011 0.969 RESID 120 (E): HA 4.060 4.060 4.251 -0.191 RESID 120 (E): C 174.400 174.400 178.989 -4.589 RESID 120 (E): CA 59.500 59.500 58.762 0.738 RESID 120 (E): CB 29.500 29.500 29.814 -0.314 RESID 120 (E): H 7.829 7.829 7.686 0.143 RESID 121 (V): N 119.691 119.691 116.458 3.233 RESID 121 (V): HA 3.560 3.560 3.698 -0.138 RESID 121 (V): C 176.500 176.500 177.669 -1.169 RESID 121 (V): CA 66.700 66.700 66.142 0.558 RESID 121 (V): CB 30.900 30.900 30.818 0.082 RESID 121 (V): H 7.839 7.839 7.923 -0.084 RESID 122 (V): N 118.770 118.770 116.616 2.154 RESID 122 (V): HA 3.670 3.670 3.871 -0.201 RESID 122 (V): C 175.600 175.600 176.036 -0.436 RESID 122 (V): CA 66.700 66.700 63.573 3.127 RESID 122 (V): CB 31.300 31.300 31.761 -0.461 RESID 122 (V): H 8.232 8.232 7.524 0.708 RESID 123 (E): N 122.341 122.341 118.640 3.701 RESID 123 (E): HA 4.270 4.270 4.087 0.183 RESID 123 (E): C 175.000 175.000 178.839 -3.839 RESID 123 (E): CA 59.700 59.700 58.893 0.807 RESID 123 (E): CB 29.600 29.600 29.944 -0.344 RESID 123 (E): H 8.528 8.528 7.934 0.594 RESID 124 (S): N 117.898 117.898 115.922 1.976 RESID 124 (S): C 178.600 178.600 176.283 2.317 RESID 124 (S): CA 62.500 62.500 61.179 1.321 RESID 124 (S): H 7.972 7.972 7.860 0.112 RESID 125 (L): N 118.743 118.743 120.123 -1.380 RESID 125 (L): HA 4.040 4.040 4.163 -0.123 RESID 125 (L): C 175.700 175.700 177.531 -1.831 RESID 125 (L): CA 56.300 56.300 55.797 0.503 RESID 125 (L): CB 40.900 40.900 41.223 -0.323 RESID 125 (L): H 7.502 7.502 7.804 -0.302 RESID 126 (E): N 120.422 120.422 119.498 0.924 RESID 126 (E): HA 3.910 3.910 4.108 -0.198 RESID 126 (E): C 174.900 174.900 178.259 -3.359 RESID 126 (E): CA 59.500 59.500 58.509 0.991 RESID 126 (E): CB 27.800 27.800 28.608 -0.808 RESID 126 (E): H 8.044 8.044 8.275 -0.231 RESID 127 (D): N 119.062 119.062 120.950 -1.888 RESID 127 (D): HA 4.420 4.420 4.188 0.232 RESID 127 (D): C 177.500 177.500 178.261 -0.761 RESID 127 (D): CA 56.400 56.400 56.622 -0.222 RESID 127 (D): CB 40.900 40.900 40.959 -0.059 RESID 127 (D): H 7.633 7.633 7.632 0.001 RESID 128 (V): N 107.545 107.545 115.615 -8.070 RESID 128 (V): HA 4.080 4.080 4.396 -0.316 RESID 128 (V): C 180.900 180.900 176.147 4.753 RESID 128 (V): CA 59.200 59.200 61.533 -2.333 RESID 128 (V): CB 30.500 30.500 29.870 0.630 RESID 128 (V): H 7.100 7.100 7.638 -0.538 RESID 129 (G): N 102.870 102.870 108.416 -5.546 RESID 129 (G): C 180.100 180.100 174.556 5.544 RESID 129 (G): CA 46.100 46.100 45.781 0.319 RESID 129 (G): H 7.375 7.375 7.806 -0.431 RESID 130 (I): N 122.396 122.396 121.744 0.652 RESID 130 (I): HA 4.250 4.250 4.196 0.054 RESID 130 (I): C 180.500 180.500 175.367 5.133 RESID 130 (I): CA 61.000 61.000 61.455 -0.455 RESID 130 (I): CB 36.300 36.300 36.508 -0.207 RESID 130 (I): H 7.527 7.527 7.483 0.044 RESID 131 (I): N 122.963 122.963 123.517 -0.554 RESID 131 (I): HA 4.520 4.520 4.490 0.030 RESID 131 (I): C 177.300 177.300 175.419 1.881 RESID 131 (I): CA 60.000 60.000 60.453 -0.453 RESID 131 (I): CB 40.600 40.600 39.553 1.047 RESID 131 (I): H 7.991 7.991 8.196 -0.205 RESID 132 (G): N 110.999 110.999 109.019 1.980 RESID 132 (G): C 179.600 179.600 172.891 6.709 RESID 132 (G): CA 46.000 46.000 45.373 0.627 RESID 132 (G): H 8.993 8.993 8.490 0.503 RESID 133 (L): N 121.262 121.262 120.124 1.138 RESID 133 (L): HA 4.190 4.190 4.437 -0.247 RESID 133 (L): C 176.500 176.500 177.039 -0.539 RESID 133 (L): CA 57.500 57.500 55.684 1.816 RESID 133 (L): CB 42.500 42.500 42.457 0.043 RESID 133 (L): H 7.762 7.762 7.680 0.082 RESID 134 (K): N 119.996 119.996 121.595 -1.599 RESID 134 (K): HA 3.650 3.650 3.854 -0.204 RESID 134 (K): C 177.500 177.500 178.168 -0.668 RESID 134 (K): CA 60.200 60.200 60.415 -0.215 RESID 134 (K): CB 32.200 32.200 32.296 -0.096 RESID 134 (K): H 9.080 9.080 8.399 0.681 RESID 135 (A): N 118.901 118.901 120.480 -1.579 RESID 135 (A): HA 3.980 3.980 4.139 -0.159 RESID 135 (A): C 174.200 174.200 179.425 -5.225 RESID 135 (A): CA 55.400 55.400 54.681 0.719 RESID 135 (A): CB 18.300 18.300 18.009 0.291 RESID 135 (A): H 8.130 8.130 8.293 -0.164 RESID 136 (R): N 116.841 116.841 118.640 -1.799 RESID 136 (R): HA 4.170 4.170 4.090 0.080 RESID 136 (R): C 175.700 175.700 178.527 -2.827 RESID 136 (R): CA 58.900 58.900 58.905 -0.005 RESID 136 (R): CB 29.900 29.900 30.111 -0.211 RESID 136 (R): H 7.555 7.555 7.944 -0.389 RESID 137 (V): N 119.018 119.018 120.600 -1.582 RESID 137 (V): HA 3.970 3.970 3.895 0.075 RESID 137 (V): C 175.600 175.600 177.923 -2.323 RESID 137 (V): CA 65.500 65.500 64.772 0.728 RESID 137 (V): CB 31.700 31.700 31.238 0.462 RESID 137 (V): H 8.083 8.083 8.571 -0.488 RESID 138 (L): N 121.618 121.618 121.723 -0.105 RESID 138 (L): HA 4.280 4.280 4.120 0.160 RESID 138 (L): C 174.600 174.600 177.462 -2.862 RESID 138 (L): CA 57.800 57.800 58.261 -0.461 RESID 138 (L): CB 41.800 41.800 41.735 0.065 RESID 138 (L): H 8.420 8.420 7.933 0.487 RESID 139 (E): N 120.510 120.510 118.504 2.006 RESID 139 (E): HA 4.020 4.020 3.852 0.168 RESID 139 (E): C 175.500 175.500 178.506 -3.006 RESID 139 (E): CA 59.500 59.500 59.309 0.191 RESID 139 (E): CB 29.200 29.200 28.767 0.433 RESID 139 (E): H 8.061 8.061 8.132 -0.071 RESID 140 (E): N 117.765 117.765 120.821 -3.056 RESID 140 (E): HA 4.170 4.170 3.966 0.204 RESID 140 (E): C 176.400 176.400 178.847 -2.447 RESID 140 (E): CA 58.600 58.600 59.484 -0.884 RESID 140 (E): CB 29.400 29.400 29.533 -0.133 RESID 140 (E): H 7.844 7.844 8.154 -0.310 RESID 141 (S): N 113.130 113.130 114.495 -1.365 RESID 141 (S): HA 4.320 4.320 4.073 0.247 RESID 141 (S): C 179.400 179.400 175.556 3.844 RESID 141 (S): CA 59.300 59.300 61.077 -1.777 RESID 141 (S): CB 63.900 63.900 62.444 1.456 RESID 141 (S): H 7.805 7.805 7.993 -0.188 RESID 142 (K): N 121.915 121.915 120.923 0.992 RESID 142 (K): HA 4.030 4.030 4.081 -0.051 RESID 142 (K): C 177.400 177.400 178.183 -0.783 RESID 142 (K): CA 58.600 58.600 58.578 0.022 RESID 142 (K): CB 32.000 32.000 32.328 -0.328 RESID 142 (K): H 7.420 7.420 7.322 0.098 RESID 143 (N): N 115.338 115.338 117.318 -1.980 RESID 143 (N): HA 4.610 4.610 4.611 -0.001 RESID 143 (N): C 180.000 180.000 175.859 4.141 RESID 143 (N): CA 54.100 54.100 55.095 -0.995 RESID 143 (N): CB 39.000 39.000 39.672 -0.672 RESID 143 (N): H 7.982 7.982 8.264 -0.282 RESID 144 (N): N 117.300 117.300 118.264 -0.964 RESID 144 (N): HA 5.010 5.010 5.129 -0.119 RESID 144 (N): CA 51.000 51.000 50.894 0.106 RESID 144 (N): CB 39.700 39.700 39.592 0.108 RESID 144 (N): H 7.604 7.604 8.231 -0.627 RESID 145 (P): HA 4.330 4.330 4.229 0.101 RESID 145 (P): CA 62.500 62.500 64.546 -2.046 RESID 145 (P): CB 32.600 32.600 32.210 0.390 RESID 146 (I): N 122.353 122.353 113.441 8.912 RESID 146 (I): HA 3.670 3.670 3.531 0.139 RESID 146 (I): C 181.500 181.500 175.501 5.999 RESID 146 (I): CA 58.100 58.100 62.236 -4.136 RESID 146 (I): CB 32.400 32.400 35.966 -3.566 RESID 146 (I): H 8.325 8.325 7.981 0.344 RESID 147 (N): N 117.423 117.423 121.043 -3.620 RESID 147 (N): HA 4.900 4.900 4.315 0.585 RESID 147 (N): C 180.100 180.100 174.053 6.047 RESID 147 (N): CA 51.600 51.600 54.491 -2.891 RESID 147 (N): CB 38.600 38.600 37.745 0.855 RESID 147 (N): H 7.642 7.642 8.428 -0.786 RESID 148 (T): N 106.259 106.259 106.402 -0.143 RESID 148 (T): HA 4.060 4.060 4.352 -0.292 RESID 148 (T): C 181.300 181.300 172.406 8.894 RESID 148 (T): CA 58.600 58.600 60.821 -2.221 RESID 148 (T): CB 73.600 73.600 70.892 2.708 RESID 148 (T): H 7.198 7.198 7.218 -0.020 RESID 149 (A): N 122.734 122.734 123.482 -0.748 RESID 149 (A): HA 3.200 3.200 3.360 -0.160 RESID 149 (A): C 176.000 176.000 178.038 -2.038 RESID 149 (A): CA 55.300 55.300 52.589 2.711 RESID 149 (A): CB 17.700 17.700 19.164 -1.464 RESID 149 (A): H 7.921 7.921 8.213 -0.292 RESID 150 (E): N 116.169 116.169 120.344 -4.175 RESID 150 (E): HA 3.790 3.790 3.857 -0.067 RESID 150 (E): C 174.600 174.600 179.018 -4.418 RESID 150 (E): CA 60.400 60.400 59.516 0.884 RESID 150 (E): CB 29.000 29.000 28.861 0.139 RESID 150 (E): H 8.642 8.642 8.747 -0.105 RESID 151 (R): N 118.824 118.824 118.473 0.351 RESID 151 (R): HA 4.170 4.170 4.088 0.082 RESID 151 (R): CA 58.600 58.600 58.589 0.011 RESID 151 (R): CB 30.200 30.200 28.943 1.257 RESID 151 (R): H 7.807 7.807 8.366 -0.559 RESID 152 (L): HA 3.980 3.980 3.988 -0.008 RESID 152 (L): C 176.200 176.200 178.214 -2.014 RESID 152 (L): CA 57.900 57.900 57.410 0.490 RESID 152 (L): CB 41.500 41.500 41.409 0.091 RESID 152 (L): H 7.880 7.880 7.222 0.658 RESID 153 (L): N 119.653 119.653 119.657 -0.004 RESID 153 (L): HA 3.910 3.910 3.971 -0.061 RESID 153 (L): C 174.800 174.800 178.015 -3.215 RESID 153 (L): CA 57.900 57.900 58.004 -0.104 RESID 153 (L): CB 40.400 40.400 41.618 -1.218 RESID 153 (L): H 8.835 8.835 7.818 1.017 RESID 154 (A): N 123.899 123.899 120.221 3.678 RESID 154 (A): HA 4.240 4.240 4.029 0.211 RESID 154 (A): C 174.300 174.300 178.941 -4.641 RESID 154 (A): CA 55.000 55.000 54.728 0.272 RESID 154 (A): CB 17.800 17.800 17.882 -0.082 RESID 154 (A): H 7.883 7.883 8.155 -0.272 RESID 155 (A): N 122.881 122.881 120.213 2.668 RESID 155 (A): HA 4.320 4.320 4.213 0.107 RESID 155 (A): C 175.200 175.200 179.224 -4.024 RESID 155 (A): CA 55.100 55.100 54.639 0.461 RESID 155 (A): CB 17.800 17.800 18.579 -0.779 RESID 155 (A): H 7.821 7.821 7.702 0.119 RESID 156 (K): N 119.302 119.302 120.194 -0.892 RESID 156 (K): HA 3.800 3.800 4.104 -0.304 RESID 156 (K): C 176.900 176.900 178.482 -1.582 RESID 156 (K): CA 60.300 60.300 58.850 1.450 RESID 156 (K): CB 31.600 31.600 32.436 -0.836 RESID 156 (K): H 8.587 8.587 7.636 0.951 RESID 157 (A): N 121.797 121.797 119.443 2.354 RESID 157 (A): HA 4.310 4.310 4.149 0.161 RESID 157 (A): C 174.700 174.700 179.789 -5.089 RESID 157 (A): CA 55.000 55.000 55.011 -0.011 RESID 157 (A): CB 17.800 17.800 18.256 -0.456 RESID 157 (A): H 8.219 8.219 7.930 0.289 RESID 158 (Q): N 118.698 118.698 116.085 2.613 RESID 158 (Q): HA 4.140 4.140 4.229 -0.089 RESID 158 (Q): C 175.200 175.200 177.913 -2.713 RESID 158 (Q): CA 59.000 59.000 57.559 1.441 RESID 158 (Q): CB 28.100 28.100 28.822 -0.722 RESID 158 (Q): H 7.887 7.887 7.422 0.465 RESID 159 (I): N 120.466 120.466 121.158 -0.692 RESID 159 (I): HA 3.650 3.650 3.674 -0.024 RESID 159 (I): C 176.900 176.900 177.937 -1.037 RESID 159 (I): CA 65.400 65.400 64.657 0.743 RESID 159 (I): CB 37.600 37.600 37.283 0.317 RESID 159 (I): H 8.033 8.033 8.411 -0.378 RESID 160 (E): N 119.910 119.910 118.926 0.984 RESID 160 (E): HA 3.770 3.770 3.913 -0.143 RESID 160 (E): C 175.300 175.300 179.165 -3.865 RESID 160 (E): CA 60.300 60.300 59.591 0.709 RESID 160 (E): CB 30.100 30.100 28.769 1.331 RESID 160 (E): H 8.900 8.900 8.290 0.610 RESID 161 (N): N 118.514 118.514 116.942 1.572 RESID 161 (N): HA 4.470 4.470 4.605 -0.135 RESID 161 (N): C 176.800 176.800 177.682 -0.882 RESID 161 (N): CA 56.500 56.500 55.242 1.258 RESID 161 (N): CB 38.100 38.100 38.142 -0.042 RESID 161 (N): H 8.514 8.514 7.871 0.643 RESID 162 (Q): N 119.095 119.095 120.198 -1.103 RESID 162 (Q): HA 4.120 4.120 4.237 -0.117 RESID 162 (Q): C 175.200 175.200 178.203 -3.003 RESID 162 (Q): CA 58.900 58.900 58.286 0.614 RESID 162 (Q): CB 28.900 28.900 29.122 -0.222 RESID 162 (Q): H 7.955 7.955 7.876 0.079 RESID 163 (L): N 118.907 118.907 120.793 -1.886 RESID 163 (L): HA 4.010 4.010 4.057 -0.047 RESID 163 (L): C 176.400 176.400 178.816 -2.416 RESID 163 (L): CA 57.800 57.800 57.534 0.266 RESID 163 (L): CB 40.700 40.700 41.110 -0.410 RESID 163 (L): H 8.687 8.687 8.610 0.077 RESID 164 (K): N 120.683 120.683 119.441 1.242 RESID 164 (K): HA 4.000 4.000 3.963 0.037 RESID 164 (K): C 176.100 176.100 179.083 -2.983 RESID 164 (K): CA 60.000 60.000 59.749 0.251 RESID 164 (K): CB 32.300 32.300 32.258 0.042 RESID 164 (K): H 8.034 8.034 7.827 0.207 RESID 165 (V): N 119.207 119.207 119.294 -0.087 RESID 165 (V): HA 3.750 3.750 3.749 0.001 RESID 165 (V): C 175.900 175.900 178.175 -2.275 RESID 165 (V): CA 66.100 66.100 65.995 0.105 RESID 165 (V): CB 31.700 31.700 31.426 0.274 RESID 165 (V): H 7.336 7.336 7.520 -0.184 RESID 166 (V): N 119.062 119.062 120.310 -1.248 RESID 166 (V): HA 3.590 3.590 3.625 -0.035 RESID 166 (V): C 176.000 176.000 177.693 -1.693 RESID 166 (V): CA 66.600 66.600 66.238 0.362 RESID 166 (V): CB 31.500 31.500 30.837 0.663 RESID 166 (V): H 7.640 7.640 7.574 0.066 RESID 167 (K): N 121.073 121.073 118.189 2.884 RESID 167 (K): HA 3.650 3.650 4.103 -0.453 RESID 167 (K): C 175.100 175.100 179.072 -3.972 RESID 167 (K): CA 60.600 60.600 58.435 2.164 RESID 167 (K): CB 33.000 33.000 32.433 0.567 RESID 167 (K): H 8.717 8.717 7.654 1.063 RESID 168 (E): N 119.578 119.578 120.091 -0.513 RESID 168 (E): HA 4.070 4.070 4.071 -0.001 RESID 168 (E): C 175.400 175.400 178.774 -3.374 RESID 168 (E): CA 59.100 59.100 59.154 -0.054 RESID 168 (E): CB 29.200 29.200 29.403 -0.203 RESID 168 (E): H 8.366 8.366 7.762 0.604 RESID 169 (K): N 118.505 118.505 117.651 0.854 RESID 169 (K): HA 4.170 4.170 4.054 0.116 RESID 169 (K): C 177.100 177.100 177.482 -0.382 RESID 169 (K): CA 57.900 57.900 57.689 0.211 RESID 169 (K): CB 32.100 32.100 31.831 0.269 RESID 169 (K): H 7.873 7.873 7.927 -0.054 RESID 170 (Q): N 114.942 114.942 118.563 -3.621 RESID 170 (Q): HA 4.180 4.180 4.051 0.129 RESID 170 (Q): C 178.500 178.500 176.791 1.709 RESID 170 (Q): CA 55.300 55.300 58.393 -3.093 RESID 170 (Q): CB 27.600 27.600 29.059 -1.459 RESID 170 (Q): H 7.674 7.674 7.714 -0.040 RESID 171 (N): N 116.214 116.214 116.625 -0.411 RESID 171 (N): HA 4.540 4.540 4.849 -0.309 RESID 171 (N): C 180.300 180.300 174.203 6.097 RESID 171 (N): CA 53.900 53.900 53.381 0.519 RESID 171 (N): CB 38.100 38.100 39.195 -1.095 RESID 171 (N): H 7.720 7.720 7.839 -0.119 RESID 172 (I): N 119.025 119.025 120.673 -1.648 RESID 172 (I): HA 4.240 4.240 4.086 0.154 RESID 172 (I): C 178.400 178.400 174.961 3.439 RESID 172 (I): CA 60.300 60.300 61.914 -1.614 RESID 172 (I): CB 38.400 38.400 38.800 -0.400 RESID 172 (I): H 8.267 8.267 8.398 -0.131 RESID 173 (E): N 124.603 124.603 120.308 4.295 RESID 173 (E): HA 4.260 4.260 3.991 0.269 RESID 173 (E): C 178.300 178.300 174.985 3.315 RESID 173 (E): CA 56.600 56.600 57.097 -0.498 RESID 173 (E): CB 30.200 30.200 29.375 0.826 RESID 173 (E): H 8.502 8.502 8.541 -0.039 RESID 174 (N): N 120.404 120.404 116.596 3.808 RESID 174 (N): HA 4.700 4.700 4.531 0.169 RESID 174 (N): C 178.800 178.800 174.381 4.419 RESID 174 (N): CA 53.400 53.400 53.548 -0.148 RESID 174 (N): CB 38.800 38.800 37.837 0.963 RESID 174 (N): H 8.546 8.546 8.451 0.095 RESID 175 (G): N 109.651 109.651 106.538 3.113 RESID 175 (G): C 179.500 179.500 173.070 6.430 RESID 175 (G): CA 45.700 45.700 45.609 0.091 RESID 175 (G): H 8.513 8.513 8.063 0.450 RESID 176 (G): N 108.998 108.998 108.454 0.544 RESID 176 (G): C 180.500 180.500 174.372 6.128 RESID 176 (G): CA 45.400 45.400 45.475 -0.075 RESID 176 (G): H 8.445 8.445 7.805 0.640 RESID 177 (E): N 120.799 120.799 124.174 -3.375 RESID 177 (E): HA 4.270 4.270 4.175 0.095 RESID 177 (E): C 177.900 177.900 177.180 0.720 RESID 177 (E): CA 56.700 56.700 58.026 -1.327 RESID 177 (E): CB 30.200 30.200 29.908 0.292 RESID 177 (E): H 8.353 8.353 8.806 -0.453 RESID 178 (K): N 122.519 122.519 115.629 6.890 RESID 178 (K): HA 4.290 4.290 4.149 0.141 RESID 178 (K): C 177.900 177.900 176.362 1.538 RESID 178 (K): CA 56.500 56.500 57.071 -0.571 RESID 178 (K): CB 32.700 32.700 31.959 0.741 RESID 178 (K): H 8.390 8.390 8.063 0.327 RESID 179 (K): N 122.058 122.058 122.052 0.006 RESID 179 (K): HA 4.260 4.260 4.058 0.202 RESID 179 (K): C 178.300 178.300 176.037 2.263 RESID 179 (K): CA 56.500 56.500 57.820 -1.320 RESID 179 (K): CB 32.700 32.700 31.115 1.585 RESID 179 (K): H 8.295 8.295 7.510 0.785 RESID 180 (N): N 119.356 119.356 117.531 1.825 RESID 180 (N): HA 4.700 4.700 4.722 -0.022 RESID 180 (N): C 179.700 179.700 175.804 3.896 RESID 180 (N): CA 53.200 53.200 53.066 0.135 RESID 180 (N): CB 38.700 38.700 39.102 -0.402 RESID 180 (N): H 8.424 8.424 8.358 0.066 RESID 181 (N): N 119.561 119.561 120.803 -1.242 RESID 181 (N): HA 4.690 4.690 4.517 0.173 RESID 181 (N): C 179.200 179.200 176.608 2.592 RESID 181 (N): CA 53.300 53.300 56.260 -2.960 RESID 181 (N): CB 38.700 38.700 38.786 -0.086 RESID 181 (N): H 8.394 8.394 7.999 0.395 RESID 182 (K): N 121.540 121.540 119.778 1.762 RESID 182 (K): HA 4.320 4.320 4.124 0.196 RESID 182 (K): C 177.900 177.900 176.870 1.030 RESID 182 (K): CA 56.500 56.500 58.357 -1.857 RESID 182 (K): CB 32.800 32.800 32.427 0.373 RESID 182 (K): H 8.304 8.304 8.378 -0.074 RESID 183 (S): N 116.603 116.603 116.382 0.221 RESID 183 (S): HA 4.460 4.460 4.373 0.087 RESID 183 (S): C 180.300 180.300 174.058 6.242 RESID 183 (S): CA 58.700 58.700 58.953 -0.253 RESID 183 (S): CB 63.800 63.800 62.043 1.757 RESID 183 (S): H 8.257 8.257 7.560 0.697 RESID 184 (K): N 123.544 123.544 125.406 -1.862 RESID 184 (K): HA 4.330 4.330 4.326 0.004 RESID 184 (K): C 178.300 178.300 176.663 1.637 RESID 184 (K): CA 56.400 56.400 56.312 0.088 RESID 184 (K): CB 33.000 33.000 33.379 -0.379 RESID 184 (K): H 8.309 8.309 7.906 0.403 RESID 185 (K): N 122.892 122.892 124.268 -1.376 RESID 185 (K): HA 4.280 4.280 4.401 -0.121 RESID 185 (K): C 178.300 178.300 176.563 1.737 RESID 185 (K): CA 56.300 56.300 55.966 0.334 RESID 185 (K): CB 33.200 33.200 33.202 -0.002 RESID 185 (K): H 8.265 8.265 8.497 -0.232 RESID 186 (K): N 123.989 123.989 123.455 0.534 RESID 186 (K): HA 4.290 4.290 4.212 0.078 RESID 186 (K): C 179.100 179.100 177.294 1.806 RESID 186 (K): CA 56.400 56.400 58.031 -1.631 RESID 186 (K): CB 33.100 33.100 32.622 0.478 RESID 186 (K): H 8.357 8.357 8.676 -0.319 N HA C CA CB H RESID 23 (I): 4.255 -0.335 2.767 0.890 -1.113 0.646 RESID 24 (G): 4.067 ----- 5.633 0.158 ----- -0.135 RESID 25 (L): 4.590 0.347 0.246 -0.989 1.521 0.095 RESID 26 (V): 1.349 -0.301 2.386 1.809 -2.014 0.209 RESID 27 (E): -2.544 -0.087 0.545 -0.281 -0.119 0.011 RESID 28 (R): 2.908 -0.202 2.643 0.458 0.503 0.293 RESID 29 (T): -2.910 -0.132 5.176 0.256 0.727 0.195 RESID 30 (N): 1.368 -0.091 3.027 1.711 -0.122 0.274 RESID 31 (A): 4.669 -0.177 -3.257 1.869 -0.646 0.657 RESID 32 (A): 1.414 0.123 -4.152 1.861 -1.151 0.314 RESID 33 (L): 4.129 0.322 -2.262 1.449 0.631 0.059 RESID 34 (E): 2.752 -0.065 -2.561 0.963 0.191 -0.185 RESID 35 (S): 0.913 0.030 ----- 0.127 -0.470 -0.181 RESID 36 (S): 2.373 -0.161 0.762 2.645 ----- 0.377 RESID 37 (S): 0.173 0.294 2.279 0.516 -0.961 0.756 RESID 38 (K): 4.450 -0.078 -2.106 1.364 0.110 0.198 RESID 39 (D): -0.760 0.029 -1.615 1.330 0.282 0.593 RESID 40 (L): 0.126 0.198 -1.380 0.031 -1.085 0.569 RESID 41 (K): 3.227 -0.061 -3.421 1.742 0.589 0.437 RESID 42 (N): 1.229 -0.078 -0.566 1.940 -0.505 0.271 RESID 43 (K): 0.798 0.067 -3.243 1.149 0.857 0.448 RESID 44 (I): 0.631 -0.108 -0.081 0.038 -1.202 1.153 RESID 45 (L): 0.694 0.227 -3.065 0.642 -0.153 0.093 RESID 46 (K): 2.658 -0.049 -3.385 0.981 -0.313 0.000 RESID 47 (I): 3.185 0.060 -3.097 1.144 1.572 1.159 RESID 48 (K): 2.045 0.135 -3.270 0.353 0.782 0.789 RESID 49 (K): 3.423 0.228 -4.095 0.743 0.685 0.716 RESID 50 (E): 2.088 0.074 -2.225 0.125 -0.232 0.330 RESID 51 (A): 1.458 0.064 -5.688 0.306 -1.167 0.368 RESID 52 (T): 1.321 0.344 -1.711 0.707 0.932 1.085 RESID 53 (G): 2.123 ----- 4.752 1.064 ----- -0.202 RESID 54 (K): -2.506 -0.067 1.577 2.460 0.597 -0.325 RESID 55 (G): -0.730 ----- 5.806 -0.070 ----- 0.117 RESID 56 (V): 0.067 -0.352 2.920 0.451 -0.930 0.461 RESID 57 (L): 0.689 0.187 1.284 -1.743 -0.070 -0.220 RESID 58 (F): 0.249 -0.532 2.505 2.496 -0.248 0.108 RESID 59 (E): -4.050 -0.022 2.293 0.414 -0.012 0.282 RESID 60 (A): 2.824 -0.027 1.118 0.500 0.302 0.123 RESID 61 (F): 1.707 0.182 4.467 -0.430 0.146 0.024 RESID 62 (T): 1.550 -0.129 5.019 1.149 0.148 -0.375 RESID 63 (G): 2.134 ----- 5.077 0.994 ----- 0.371 RESID 64 (L): ----- 0.119 -0.173 -0.305 0.771 ----- RESID 65 (K): 3.993 0.407 1.382 -1.417 1.013 -0.192 RESID 66 (T): 8.158 0.275 3.766 -0.624 2.381 0.148 RESID 67 (G): 2.383 ----- 4.562 0.096 ----- -0.160 RESID 68 (S): 1.154 -0.057 4.918 0.891 1.528 0.213 RESID 69 (K): 1.105 0.227 1.392 -0.149 0.889 1.085 RESID 70 (V): 4.263 0.254 1.650 0.202 0.932 0.936 RESID 71 (T): 9.106 0.170 5.670 -0.794 2.643 0.055 RESID 72 (S): 1.511 0.179 3.392 -1.483 0.773 0.869 RESID 73 (G): 2.640 ----- 5.815 0.654 ----- 0.436 RESID 74 (G): 0.788 ----- 5.260 0.260 ----- 0.450 RESID 75 (L): ----- 0.026 -1.068 2.356 0.645 ----- RESID 76 (A): -2.504 0.015 -4.116 0.867 -0.447 0.881 RESID 77 (L): 2.063 -0.266 -1.039 1.462 -0.854 -0.006 RESID 78 (R): 0.871 0.190 -2.355 1.425 1.341 -0.281 RESID 79 (E): -3.171 -0.209 -2.012 1.148 0.359 0.852 RESID 80 (A): -0.394 0.002 -3.904 0.145 -0.440 0.556 RESID 81 (K): -2.281 -0.252 -3.029 2.045 1.210 0.571 RESID 82 (V): -2.254 -0.434 -0.777 2.735 0.086 0.595 RESID 83 (Q): -1.041 0.040 -2.469 0.132 0.405 0.352 RESID 84 (A): -1.695 -0.257 -5.468 0.383 0.157 1.119 RESID 85 (I): 4.148 -0.314 -2.516 3.656 2.460 0.676 RESID 86 (V): 6.073 0.083 -3.619 -0.362 0.362 0.871 RESID 87 (E): -1.052 0.137 -4.238 -0.726 -1.262 0.040 RESID 88 (T): 5.857 0.195 0.883 1.539 -0.619 0.020 RESID 89 (G): 0.625 ----- 2.486 0.534 ----- -0.040 RESID 90 (K): -1.026 -0.047 -3.146 1.754 0.274 -0.124 RESID 91 (F): -0.196 0.145 0.625 0.264 0.243 -0.141 RESID 92 (L): -2.716 -0.357 -1.701 -0.426 -1.631 -0.242 RESID 93 (K): 1.067 0.046 -2.261 -0.038 -0.433 0.058 RESID 94 (I): 1.334 -0.115 -1.442 0.364 -1.029 -0.248 RESID 95 (I): 0.403 -0.020 0.247 -1.478 -2.681 0.212 RESID 96 (E): -1.245 -0.087 -0.882 -0.529 0.679 -0.235 RESID 97 (E): 2.351 -0.246 -4.357 1.505 0.658 0.354 RESID 98 (E): -2.664 -0.222 -1.899 0.587 -0.513 0.589 RESID 99 (A): -0.533 -0.277 -4.251 1.149 -0.076 0.896 RESID 100 (L): -4.074 0.054 -4.277 -0.559 -0.565 0.473 RESID 101 (K): 1.723 0.086 -2.822 0.334 0.765 -0.175 RESID 102 (L): -1.920 0.362 -2.157 -3.125 2.787 -0.311 RESID 103 (K): 2.158 -0.022 -1.331 1.337 0.616 0.034 RESID 104 (E): -0.874 0.387 -1.371 -0.824 0.440 0.674 RESID 105 (T): 0.150 0.280 2.199 -0.588 0.839 0.431 RESID 106 (G): -0.740 ----- 7.362 0.128 ----- -0.053 RESID 107 (N): -0.504 0.570 2.644 -1.275 2.129 0.427 RESID 108 (S): -5.572 0.178 2.034 -0.121 0.374 0.163 RESID 109 (G): -1.214 ----- 1.720 0.325 ----- -0.038 RESID 110 (Q): -0.139 -0.010 -2.301 0.390 -0.012 0.000 RESID 111 (F): -0.958 0.057 ----- -0.142 -0.713 -0.767 RESID 112 (L): 1.510 0.318 -3.397 -0.103 0.796 0.468 RESID 113 (A): -0.345 0.198 -6.341 0.190 -0.204 0.243 RESID 114 (M): -0.872 0.128 -0.483 2.274 2.484 0.466 RESID 115 (F): 0.732 0.029 0.715 -0.532 -0.482 -0.447 RESID 116 (D): 1.160 -0.158 -3.119 1.335 -0.831 0.318 RESID 117 (L): -0.190 0.174 -2.192 0.140 0.101 0.249 RESID 118 (M): 2.107 -0.110 -2.050 2.415 1.813 0.473 RESID 119 (L): 2.304 -0.233 -1.960 1.173 -0.349 0.996 RESID 120 (E): 0.969 -0.191 -4.589 0.738 -0.314 0.143 RESID 121 (V): 3.233 -0.138 -1.169 0.558 0.082 -0.084 RESID 122 (V): 2.154 -0.201 -0.436 3.127 -0.461 0.708 RESID 123 (E): 3.701 0.183 -3.839 0.807 -0.344 0.594 RESID 124 (S): 1.976 ----- 2.317 1.321 ----- 0.112 RESID 125 (L): -1.380 -0.123 -1.831 0.503 -0.323 -0.302 RESID 126 (E): 0.924 -0.198 -3.359 0.991 -0.808 -0.231 RESID 127 (D): -1.888 0.232 -0.761 -0.222 -0.059 0.001 RESID 128 (V): -8.070 -0.316 4.753 -2.333 0.630 -0.538 RESID 129 (G): -5.546 ----- 5.544 0.319 ----- -0.431 RESID 130 (I): 0.652 0.054 5.133 -0.455 -0.207 0.044 RESID 131 (I): -0.554 0.030 1.881 -0.453 1.047 -0.205 RESID 132 (G): 1.980 ----- 6.709 0.627 ----- 0.503 RESID 133 (L): 1.138 -0.247 -0.539 1.816 0.043 0.082 RESID 134 (K): -1.599 -0.204 -0.668 -0.215 -0.096 0.681 RESID 135 (A): -1.579 -0.159 -5.225 0.719 0.291 -0.164 RESID 136 (R): -1.799 0.080 -2.827 -0.005 -0.211 -0.389 RESID 137 (V): -1.582 0.075 -2.323 0.728 0.462 -0.488 RESID 138 (L): -0.105 0.160 -2.862 -0.461 0.065 0.487 RESID 139 (E): 2.006 0.168 -3.006 0.191 0.433 -0.071 RESID 140 (E): -3.056 0.204 -2.447 -0.884 -0.133 -0.310 RESID 141 (S): -1.365 0.247 3.844 -1.777 1.456 -0.188 RESID 142 (K): 0.992 -0.051 -0.783 0.022 -0.328 0.098 RESID 143 (N): -1.980 -0.001 4.141 -0.995 -0.672 -0.282 RESID 144 (N): -0.964 -0.119 ----- 0.106 0.108 -0.627 RESID 145 (P): ----- 0.101 ----- -2.046 0.390 ----- RESID 146 (I): 8.912 0.139 5.999 -4.136 -3.566 0.344 RESID 147 (N): -3.620 0.585 6.047 -2.891 0.855 -0.786 RESID 148 (T): -0.143 -0.292 8.894 -2.221 2.708 -0.020 RESID 149 (A): -0.748 -0.160 -2.038 2.711 -1.464 -0.292 RESID 150 (E): -4.175 -0.067 -4.418 0.884 0.139 -0.105 RESID 151 (R): 0.351 0.082 ----- 0.011 1.257 -0.559 RESID 152 (L): ----- -0.008 -2.014 0.490 0.091 0.658 RESID 153 (L): -0.004 -0.061 -3.215 -0.104 -1.218 1.017 RESID 154 (A): 3.678 0.211 -4.641 0.272 -0.082 -0.272 RESID 155 (A): 2.668 0.107 -4.024 0.461 -0.779 0.119 RESID 156 (K): -0.892 -0.304 -1.582 1.450 -0.836 0.951 RESID 157 (A): 2.354 0.161 -5.089 -0.011 -0.456 0.289 RESID 158 (Q): 2.613 -0.089 -2.713 1.441 -0.722 0.465 RESID 159 (I): -0.692 -0.024 -1.037 0.743 0.317 -0.378 RESID 160 (E): 0.984 -0.143 -3.865 0.709 1.331 0.610 RESID 161 (N): 1.572 -0.135 -0.882 1.258 -0.042 0.643 RESID 162 (Q): -1.103 -0.117 -3.003 0.614 -0.222 0.079 RESID 163 (L): -1.886 -0.047 -2.416 0.266 -0.410 0.077 RESID 164 (K): 1.242 0.037 -2.983 0.251 0.042 0.207 RESID 165 (V): -0.087 0.001 -2.275 0.105 0.274 -0.184 RESID 166 (V): -1.248 -0.035 -1.693 0.362 0.663 0.066 RESID 167 (K): 2.884 -0.453 -3.972 2.164 0.567 1.063 RESID 168 (E): -0.513 -0.001 -3.374 -0.054 -0.203 0.604 RESID 169 (K): 0.854 0.116 -0.382 0.211 0.269 -0.054 RESID 170 (Q): -3.621 0.129 1.709 -3.093 -1.459 -0.040 RESID 171 (N): -0.411 -0.309 6.097 0.519 -1.095 -0.119 RESID 172 (I): -1.648 0.154 3.439 -1.614 -0.400 -0.131 RESID 173 (E): 4.295 0.269 3.315 -0.498 0.826 -0.039 RESID 174 (N): 3.808 0.169 4.419 -0.148 0.963 0.095 RESID 175 (G): 3.113 ----- 6.430 0.091 ----- 0.450 RESID 176 (G): 0.544 ----- 6.128 -0.075 ----- 0.640 RESID 177 (E): -3.375 0.095 0.720 -1.327 0.292 -0.453 RESID 178 (K): 6.890 0.141 1.538 -0.571 0.741 0.327 RESID 179 (K): 0.006 0.202 2.263 -1.320 1.585 0.785 RESID 180 (N): 1.825 -0.022 3.896 0.135 -0.402 0.066 RESID 181 (N): -1.242 0.173 2.592 -2.960 -0.086 0.395 RESID 182 (K): 1.762 0.196 1.030 -1.857 0.373 -0.074 RESID 183 (S): 0.221 0.087 6.242 -0.253 1.757 0.697 RESID 184 (K): -1.862 0.004 1.637 0.088 -0.379 0.403 RESID 185 (K): -1.376 -0.121 1.737 0.334 -0.002 -0.232 RESID 186 (K): 0.534 0.078 1.806 -1.631 0.478 -0.319 DATA CS_STAT_INFO N RMS: 2.694 ppm Count: 160 Average Difference: -0.640 +/- 2.625 ppm DATA CS_STAT_INFO HA RMS: 0.211 ppm Count: 169 Average Difference: -0.032 +/- 0.210 ppm DATA CS_STAT_INFO C RMS: 3.408 ppm Count: 160 Average Difference: -0.014 +/- 3.419 ppm DATA CS_STAT_INFO CA RMS: 1.267 ppm Count: 165 Average Difference: -0.283 +/- 1.239 ppm DATA CS_STAT_INFO CB RMS: 0.981 ppm Count: 149 Average Difference: -0.141 +/- 0.974 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 161 Average Difference: -0.204 +/- 0.425 ppm