For BMRB entry 25153: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (N): N 123.320 123.320 119.746 3.574 RESID 2 (N): HA 5.208 5.208 5.110 0.098 RESID 2 (N): C 174.590 174.590 174.512 0.078 RESID 2 (N): CA 53.000 53.000 52.842 0.158 RESID 2 (N): CB 39.970 39.970 40.283 -0.313 RESID 2 (N): H 9.428 9.428 8.693 0.735 RESID 3 (M): N 120.920 120.920 118.662 2.258 RESID 3 (M): HA 5.530 5.530 5.254 0.276 RESID 3 (M): C 174.400 174.400 174.897 -0.497 RESID 3 (M): CA 54.643 54.643 54.325 0.318 RESID 3 (M): CB 34.637 34.637 37.670 -3.033 RESID 3 (M): H 8.751 8.751 9.146 -0.395 RESID 4 (G): N 115.542 115.542 109.409 6.133 RESID 4 (G): C 170.413 170.413 172.246 -1.833 RESID 4 (G): CA 43.102 43.102 43.827 -0.725 RESID 4 (G): H 8.927 8.927 8.907 0.020 RESID 5 (L): N 131.030 131.030 128.197 2.833 RESID 5 (L): HA 6.402 6.402 5.304 1.098 RESID 5 (L): C 175.952 175.952 174.553 1.399 RESID 5 (L): CA 53.450 53.450 53.059 0.391 RESID 5 (L): CB 44.592 44.592 41.954 2.638 RESID 5 (L): H 8.928 8.928 8.674 0.254 RESID 6 (F): N 125.790 125.790 126.529 -0.739 RESID 6 (F): HA 5.740 5.740 5.678 0.062 RESID 6 (F): C 174.300 174.300 175.722 -1.422 RESID 6 (F): CA 55.320 55.320 56.481 -1.161 RESID 6 (F): CB 41.230 41.230 41.473 -0.243 RESID 6 (F): H 9.237 9.237 9.531 -0.294 RESID 7 (Y): N 117.289 117.289 117.520 -0.231 RESID 7 (Y): HA 5.965 5.965 5.873 0.092 RESID 7 (Y): C 171.262 171.262 173.296 -2.034 RESID 7 (Y): CA 55.400 55.400 56.133 -0.733 RESID 7 (Y): CB 41.240 41.240 41.425 -0.185 RESID 7 (Y): H 8.125 8.125 8.584 -0.459 RESID 8 (G): N 107.420 107.420 107.032 0.388 RESID 8 (G): C 172.000 172.000 172.267 -0.267 RESID 8 (G): CA 43.944 43.944 44.268 -0.324 RESID 8 (G): H 7.031 7.031 8.444 -1.413 RESID 9 (S): N 118.150 118.150 116.176 1.974 RESID 9 (S): HA 5.200 5.200 5.180 0.020 RESID 9 (S): C 175.000 175.000 174.121 0.879 RESID 9 (S): CA 57.570 57.570 57.256 0.314 RESID 9 (S): CB 66.700 66.700 65.915 0.785 RESID 9 (S): H 9.604 9.604 8.125 1.479 RESID 10 (S): N 131.193 131.193 120.075 11.118 RESID 10 (S): HA 4.775 4.775 4.423 0.352 RESID 10 (S): C 175.730 175.730 175.446 0.284 RESID 10 (S): CA 61.750 61.750 60.567 1.183 RESID 10 (S): CB 64.400 64.400 63.499 0.901 RESID 10 (S): H 11.636 11.636 9.123 2.513 RESID 11 (T): N 115.848 115.848 115.118 0.730 RESID 11 (T): HA 4.770 4.770 4.333 0.437 RESID 11 (T): C 173.700 173.700 174.498 -0.798 RESID 11 (T): CA 60.700 60.700 62.304 -1.604 RESID 11 (T): CB 67.430 67.430 69.636 -2.206 RESID 11 (T): H 9.550 9.550 8.449 1.101 RESID 12 (C): N 109.780 109.780 117.770 -7.990 RESID 12 (C): HA 4.070 4.070 4.663 -0.593 RESID 12 (C): C 176.220 176.220 175.447 0.773 RESID 12 (C): CA 63.600 63.600 58.939 4.661 RESID 12 (C): CB 26.400 26.400 29.378 -2.978 RESID 12 (C): H 7.437 7.437 7.864 -0.427 RESID 13 (Y): N 127.830 127.830 121.643 6.187 RESID 13 (Y): HA 4.103 4.103 4.248 -0.145 RESID 13 (Y): C 180.880 180.880 178.117 2.763 RESID 13 (Y): CA 65.100 65.100 61.780 3.320 RESID 13 (Y): CB 36.835 36.835 37.929 -1.094 RESID 13 (Y): H 10.886 10.886 7.355 3.531 RESID 14 (T): N 124.428 124.428 113.446 10.982 RESID 14 (T): HA 4.160 4.160 4.168 -0.008 RESID 14 (T): C 177.760 177.760 176.429 1.331 RESID 14 (T): CA 67.823 67.823 66.325 1.498 RESID 14 (T): CB 68.040 68.040 68.120 -0.080 RESID 14 (T): H 11.405 11.405 8.708 2.697 RESID 15 (E): N 123.050 123.050 123.293 -0.243 RESID 15 (E): HA 2.890 2.890 3.168 -0.278 RESID 15 (E): C 176.392 176.392 178.287 -1.895 RESID 15 (E): CA 59.200 59.200 59.709 -0.509 RESID 15 (E): CB 30.450 30.450 29.294 1.156 RESID 16 (M): N 120.173 120.173 118.295 1.878 RESID 16 (M): HA 4.050 4.050 4.115 -0.065 RESID 16 (M): C 179.940 179.940 178.687 1.253 RESID 16 (M): CA 59.240 59.240 59.324 -0.084 RESID 16 (M): CB 32.970 32.970 32.797 0.173 RESID 16 (M): H 8.469 8.469 8.413 0.056 RESID 17 (A): N 121.930 121.930 121.734 0.196 RESID 17 (A): HA 3.836 3.836 3.852 -0.016 RESID 17 (A): C 177.900 177.900 178.751 -0.851 RESID 17 (A): CA 55.200 55.200 55.135 0.065 RESID 17 (A): CB 18.000 18.000 18.102 -0.103 RESID 17 (A): H 7.880 7.880 7.925 -0.045 RESID 18 (A): N 121.477 121.477 121.511 -0.034 RESID 18 (A): HA 3.737 3.737 3.842 -0.105 RESID 18 (A): C 179.380 179.380 179.589 -0.209 RESID 18 (A): CA 55.000 55.000 55.181 -0.181 RESID 18 (A): CB 18.830 18.830 17.801 1.029 RESID 18 (A): H 7.374 7.374 8.125 -0.751 RESID 19 (E): N 116.650 116.650 118.040 -1.390 RESID 19 (E): HA 3.616 3.616 3.846 -0.230 RESID 19 (E): C 178.479 178.479 179.308 -0.829 RESID 19 (E): CA 59.730 59.730 59.556 0.174 RESID 19 (E): CB 29.300 29.300 29.399 -0.099 RESID 20 (K): N 119.470 119.470 119.883 -0.413 RESID 20 (K): HA 4.050 4.050 4.017 0.033 RESID 20 (K): C 179.116 179.116 179.063 0.053 RESID 20 (K): CA 59.830 59.830 59.457 0.373 RESID 20 (K): CB 32.850 32.850 32.430 0.420 RESID 21 (I): N 121.030 121.030 120.749 0.281 RESID 21 (I): HA 3.390 3.390 3.683 -0.293 RESID 21 (I): C 177.580 177.580 178.200 -0.620 RESID 21 (I): CA 65.820 65.820 65.758 0.062 RESID 21 (I): CB 38.348 38.348 37.916 0.432 RESID 21 (I): H 8.100 8.100 8.596 -0.496 RESID 22 (R): N 119.720 119.720 119.486 0.234 RESID 22 (R): HA 3.555 3.555 3.850 -0.295 RESID 22 (R): C 177.320 177.320 178.116 -0.796 RESID 22 (R): CA 59.720 59.720 59.716 0.004 RESID 22 (R): CB 28.932 28.932 29.730 -0.798 RESID 23 (D): N 118.730 118.730 119.338 -0.608 RESID 23 (D): HA 4.363 4.363 4.412 -0.049 RESID 23 (D): C 178.330 178.330 178.780 -0.450 RESID 23 (D): CA 56.950 56.950 57.377 -0.427 RESID 23 (D): CB 40.240 40.240 40.866 -0.626 RESID 24 (I): N 121.090 121.090 119.443 1.647 RESID 24 (I): HA 3.796 3.796 3.789 0.007 RESID 24 (I): C 178.250 178.250 177.917 0.333 RESID 24 (I): CA 64.150 64.150 64.800 -0.650 RESID 24 (I): CB 38.480 38.480 38.292 0.188 RESID 24 (I): H 7.910 7.910 8.190 -0.280 RESID 25 (I): N 121.406 121.406 116.989 4.417 RESID 25 (I): HA 3.646 3.646 3.872 -0.226 RESID 25 (I): C 176.800 176.800 176.833 -0.033 RESID 25 (I): CA 65.700 65.700 63.121 2.579 RESID 25 (I): CB 38.190 38.190 38.901 -0.711 RESID 25 (I): H 8.476 8.476 8.033 0.443 RESID 26 (G): N 108.900 108.900 105.109 3.791 RESID 26 (G): C 173.710 173.710 172.271 1.439 RESID 26 (G): CA 44.330 44.330 44.644 -0.314 RESID 26 (G): H 8.016 8.016 7.780 0.236 RESID 27 (P): HA 4.338 4.338 4.679 -0.341 RESID 27 (P): C 177.200 177.200 177.403 -0.203 RESID 27 (P): CA 64.686 64.686 63.535 1.151 RESID 27 (P): CB 32.200 32.200 32.096 0.104 RESID 28 (E): N 116.295 116.295 118.276 -1.981 RESID 28 (E): HA 4.270 4.270 4.181 0.089 RESID 28 (E): C 176.980 176.980 177.337 -0.357 RESID 28 (E): CA 57.740 57.740 58.613 -0.873 RESID 28 (E): CB 28.670 28.670 29.452 -0.782 RESID 29 (L): N 120.250 120.250 111.776 8.474 RESID 29 (L): HA 4.636 4.636 4.672 -0.036 RESID 29 (L): C 175.770 175.770 175.590 0.180 RESID 29 (L): CA 55.800 55.800 55.272 0.528 RESID 29 (L): CB 45.100 45.100 43.938 1.162 RESID 29 (L): H 7.940 7.940 7.575 0.365 RESID 30 (V): N 118.693 118.693 121.780 -3.087 RESID 30 (V): HA 4.648 4.648 4.930 -0.282 RESID 30 (V): C 174.347 174.347 175.941 -1.594 RESID 30 (V): CA 60.868 60.868 62.453 -1.585 RESID 30 (V): CB 34.580 34.580 32.993 1.587 RESID 30 (V): H 7.434 7.434 7.996 -0.562 RESID 31 (T): N 123.800 123.800 121.736 2.064 RESID 31 (T): HA 4.362 4.362 4.559 -0.197 RESID 31 (T): C 172.964 172.964 173.325 -0.361 RESID 31 (T): CA 61.720 61.720 60.991 0.729 RESID 31 (T): CB 70.485 70.485 70.984 -0.499 RESID 31 (T): H 7.844 7.844 8.374 -0.530 RESID 32 (L): N 127.800 127.800 127.017 0.783 RESID 32 (L): HA 4.684 4.684 4.595 0.089 RESID 32 (L): C 176.600 176.600 176.380 0.220 RESID 32 (L): CA 55.155 55.155 55.164 -0.009 RESID 32 (L): CB 43.850 43.850 42.595 1.255 RESID 32 (L): H 8.660 8.660 8.569 0.091 RESID 33 (H): N 119.670 119.670 120.525 -0.855 RESID 33 (H): HA 4.400 4.400 4.814 -0.414 RESID 33 (H): C 171.667 171.667 173.177 -1.510 RESID 33 (H): CA 55.200 55.200 55.086 0.114 RESID 33 (H): CB 32.200 32.200 31.722 0.478 RESID 33 (H): H 9.060 9.060 8.771 0.289 RESID 34 (N): N 124.068 124.068 123.704 0.364 RESID 34 (N): HA 3.434 3.434 4.117 -0.683 RESID 34 (N): C 178.000 178.000 176.044 1.956 RESID 34 (N): CA 51.429 51.429 51.458 -0.029 RESID 34 (N): CB 38.560 38.560 39.295 -0.735 RESID 34 (N): H 8.780 8.780 9.237 -0.457 RESID 35 (L): N 129.040 129.040 125.198 3.842 RESID 35 (L): HA 4.315 4.315 4.145 0.170 RESID 35 (L): C 177.700 177.700 177.420 0.280 RESID 35 (L): CA 56.480 56.480 56.986 -0.506 RESID 35 (L): CB 42.300 42.300 41.357 0.943 RESID 35 (L): H 8.821 8.821 8.234 0.587 RESID 36 (K): N 121.043 121.043 113.880 7.163 RESID 36 (K): HA 3.880 3.880 4.034 -0.154 RESID 36 (K): C 176.230 176.230 176.789 -0.559 RESID 36 (K): CA 59.420 59.420 57.569 1.851 RESID 36 (K): CB 33.270 33.270 31.880 1.390 RESID 37 (D): N 114.965 114.965 118.010 -3.045 RESID 37 (D): HA 4.777 4.777 4.762 0.015 RESID 37 (D): C 175.440 175.440 175.861 -0.421 RESID 37 (D): CA 54.711 54.711 54.619 0.092 RESID 37 (D): CB 44.700 44.700 43.177 1.523 RESID 38 (D): N 121.650 121.650 121.537 0.113 RESID 38 (D): HA 4.870 4.870 4.841 0.029 RESID 38 (D): C 174.852 174.852 176.103 -1.251 RESID 38 (D): CA 53.080 53.080 54.684 -1.603 RESID 38 (D): CB 42.110 42.110 42.297 -0.187 RESID 39 (S): N 115.207 115.207 117.457 -2.250 RESID 39 (S): HA 4.585 4.585 4.698 -0.113 RESID 39 (S): C 175.040 175.040 174.371 0.669 RESID 39 (S): CA 54.960 54.960 56.439 -1.479 RESID 39 (S): CB 64.720 64.720 63.672 1.048 RESID 39 (S): H 8.351 8.351 8.550 -0.199 RESID 40 (P): HA 4.005 4.005 4.330 -0.325 RESID 40 (P): C 176.730 176.730 178.101 -1.371 RESID 40 (P): CA 63.900 63.900 63.817 0.083 RESID 40 (P): CB 31.400 31.400 31.830 -0.430 RESID 41 (K): N 121.150 121.150 119.751 1.399 RESID 41 (K): HA 3.912 3.912 4.020 -0.108 RESID 41 (K): C 179.600 179.600 178.483 1.117 RESID 41 (K): CA 58.200 58.200 59.357 -1.157 RESID 41 (K): CB 32.000 32.000 31.719 0.281 RESID 42 (L): N 118.103 118.103 116.396 1.707 RESID 42 (L): HA 4.037 4.037 4.171 -0.134 RESID 42 (L): C 178.760 178.760 178.756 0.004 RESID 42 (L): CA 57.180 57.180 57.395 -0.215 RESID 42 (L): CB 41.973 41.973 40.521 1.452 RESID 42 (L): H 7.600 7.600 7.542 0.058 RESID 43 (M): N 118.917 118.917 116.671 2.246 RESID 43 (M): HA 3.750 3.750 4.378 -0.628 RESID 43 (M): C 177.680 177.680 176.744 0.936 RESID 43 (M): CA 59.730 59.730 57.965 1.765 RESID 43 (M): CB 32.700 32.700 31.801 0.899 RESID 43 (M): H 8.202 8.202 8.076 0.126 RESID 44 (E): N 110.924 110.924 117.455 -6.531 RESID 44 (E): HA 3.740 3.740 4.273 -0.533 RESID 44 (E): C 178.130 178.130 179.030 -0.900 RESID 44 (E): CA 59.400 59.400 58.090 1.310 RESID 44 (E): CB 29.550 29.550 30.029 -0.479 RESID 45 (Q): N 115.756 115.756 118.681 -2.925 RESID 45 (Q): HA 4.183 4.183 4.036 0.147 RESID 45 (Q): C 175.414 175.414 177.203 -1.789 RESID 45 (Q): CA 56.180 56.180 57.569 -1.389 RESID 45 (Q): CB 28.600 28.600 29.108 -0.508 RESID 45 (Q): H 7.516 7.516 7.500 0.016 RESID 46 (Y): N 117.860 117.860 118.995 -1.135 RESID 46 (Y): HA 4.663 4.663 4.331 0.332 RESID 46 (Y): C 175.500 175.500 177.159 -1.659 RESID 46 (Y): CA 58.486 58.486 59.665 -1.179 RESID 46 (Y): CB 41.470 41.470 38.160 3.311 RESID 46 (Y): H 6.996 6.996 7.191 -0.195 RESID 47 (D): N 121.683 121.683 121.863 -0.180 RESID 47 (D): HA 4.700 4.700 4.564 0.136 RESID 47 (D): C 175.610 175.610 175.180 0.430 RESID 47 (D): CA 56.700 56.700 57.609 -0.909 RESID 47 (D): CB 43.000 43.000 41.942 1.058 RESID 48 (V): N 118.628 118.628 115.877 2.751 RESID 48 (V): HA 5.034 5.034 4.673 0.361 RESID 48 (V): C 174.190 174.190 173.937 0.253 RESID 48 (V): CA 60.190 60.190 61.304 -1.114 RESID 48 (V): CB 36.100 36.100 35.884 0.216 RESID 48 (V): H 7.628 7.628 7.305 0.323 RESID 49 (L): N 128.190 128.190 123.600 4.590 RESID 49 (L): HA 5.603 5.603 5.415 0.188 RESID 49 (L): C 174.880 174.880 175.534 -0.654 RESID 49 (L): CA 52.240 52.240 53.515 -1.275 RESID 49 (L): CB 45.340 45.340 46.070 -0.730 RESID 49 (L): H 9.407 9.407 9.055 0.352 RESID 50 (I): N 124.550 124.550 120.814 3.736 RESID 50 (I): HA 5.700 5.700 5.082 0.618 RESID 50 (I): C 175.300 175.300 174.602 0.698 RESID 50 (I): CA 59.864 59.864 60.861 -0.997 RESID 50 (I): CB 40.250 40.250 41.002 -0.752 RESID 50 (I): H 9.238 9.238 9.226 0.012 RESID 51 (L): N 127.460 127.460 128.363 -0.903 RESID 51 (L): HA 6.185 6.185 5.858 0.327 RESID 51 (L): C 174.544 174.544 175.889 -1.345 RESID 51 (L): CA 52.820 52.820 53.573 -0.753 RESID 51 (L): CB 43.637 43.637 46.113 -2.476 RESID 51 (L): H 9.228 9.228 9.200 0.028 RESID 52 (G): N 107.760 107.760 111.290 -3.530 RESID 52 (G): C 174.710 174.710 172.377 2.333 RESID 52 (G): CA 43.870 43.870 43.768 0.102 RESID 52 (G): H 8.860 8.860 9.043 -0.183 RESID 53 (I): N 123.890 123.890 120.375 3.515 RESID 53 (I): HA 5.270 5.270 4.814 0.456 RESID 53 (I): C 172.630 172.630 173.071 -0.441 RESID 53 (I): CA 56.680 56.680 56.454 0.226 RESID 53 (I): CB 44.160 44.160 39.906 4.254 RESID 53 (I): H 8.458 8.458 8.108 0.350 RESID 54 (P): HA 5.388 5.388 4.839 0.549 RESID 54 (P): C 175.000 175.000 176.239 -1.239 RESID 54 (P): CA 61.600 61.600 62.280 -0.680 RESID 54 (P): CB 32.300 32.300 32.657 -0.357 RESID 55 (T): N 112.754 112.754 119.533 -6.779 RESID 55 (T): HA 4.452 4.452 4.759 -0.307 RESID 55 (T): C 172.480 172.480 174.093 -1.613 RESID 55 (T): CA 62.350 62.350 62.874 -0.524 RESID 55 (T): CB 70.230 70.230 69.675 0.555 RESID 55 (T): H 6.523 6.523 8.169 -1.646 RESID 56 (W): N 130.044 130.044 127.412 2.632 RESID 56 (W): HA 2.715 2.715 4.611 -1.896 RESID 56 (W): C 172.890 172.890 175.707 -2.817 RESID 56 (W): CA 56.650 56.650 57.517 -0.867 RESID 56 (W): CB 33.000 33.000 30.787 2.213 RESID 56 (W): H 8.450 8.450 8.671 -0.221 RESID 57 (D): N 115.275 115.275 120.453 -5.178 RESID 57 (D): HA 4.352 4.352 4.178 0.174 RESID 57 (D): C 173.660 173.660 175.091 -1.431 RESID 57 (D): CA 56.230 56.230 55.047 1.183 RESID 57 (D): CB 40.170 40.170 39.777 0.393 RESID 58 (F): N 112.840 112.840 116.144 -3.304 RESID 58 (F): HA 3.324 3.324 3.861 -0.537 RESID 58 (F): C 175.730 175.730 175.285 0.445 RESID 58 (F): CA 58.823 58.823 58.684 0.139 RESID 58 (F): CB 34.754 34.754 37.074 -2.320 RESID 58 (F): H 7.640 7.640 7.784 -0.144 RESID 59 (G): N 104.940 104.940 105.965 -1.025 RESID 59 (G): C 173.750 173.750 174.850 -1.100 RESID 59 (G): CA 46.290 46.290 45.491 0.799 RESID 59 (G): H 8.024 8.024 8.733 -0.709 RESID 60 (E): N 120.045 120.045 119.111 0.934 RESID 60 (E): HA 4.413 4.413 4.554 -0.141 RESID 60 (E): C 176.050 176.050 176.151 -0.101 RESID 60 (E): CA 54.620 54.620 55.248 -0.628 RESID 60 (E): CB 30.610 30.610 31.096 -0.486 RESID 61 (I): N 120.790 120.790 121.384 -0.594 RESID 61 (I): HA 3.467 3.467 4.059 -0.592 RESID 61 (I): C 175.130 175.130 176.164 -1.034 RESID 61 (I): CA 61.547 61.547 61.557 -0.010 RESID 61 (I): CB 38.850 38.850 38.786 0.064 RESID 61 (I): H 8.200 8.200 8.492 -0.292 RESID 62 (Q): N 124.520 124.520 123.049 1.471 RESID 62 (Q): HA 3.956 3.956 4.135 -0.179 RESID 62 (Q): C 177.160 177.160 177.111 0.049 RESID 62 (Q): CA 57.610 57.610 56.888 0.722 RESID 62 (Q): CB 27.650 27.650 29.930 -2.280 RESID 62 (Q): H 5.667 5.667 8.266 -2.599 RESID 63 (E): N 124.570 124.570 126.069 -1.499 RESID 63 (E): HA 3.986 3.986 4.274 -0.288 RESID 63 (E): C 177.300 177.300 177.393 -0.093 RESID 63 (E): CA 60.720 60.720 58.606 2.114 RESID 63 (E): CB 30.120 30.120 29.304 0.816 RESID 64 (D): N 119.060 119.060 120.099 -1.039 RESID 64 (D): HA 4.620 4.620 4.593 0.026 RESID 64 (D): C 179.180 179.180 177.825 1.355 RESID 64 (D): CA 57.950 57.950 55.989 1.961 RESID 64 (D): CB 40.950 40.950 41.210 -0.260 RESID 65 (W): N 121.070 121.070 121.854 -0.784 RESID 65 (W): HA 4.340 4.340 4.425 -0.085 RESID 65 (W): C 178.970 178.970 178.329 0.641 RESID 65 (W): CA 60.820 60.820 60.941 -0.121 RESID 65 (W): CB 30.400 30.400 29.941 0.459 RESID 65 (W): H 7.350 7.350 8.091 -0.741 RESID 66 (E): N 120.900 120.900 117.706 3.194 RESID 66 (E): HA 3.840 3.840 3.878 -0.038 RESID 66 (E): C 178.750 178.750 178.924 -0.174 RESID 66 (E): CA 60.000 60.000 59.304 0.695 RESID 66 (E): CB 28.860 28.860 29.156 -0.296 RESID 67 (A): N 119.130 119.130 119.685 -0.555 RESID 67 (A): HA 4.253 4.253 4.269 -0.016 RESID 67 (A): C 179.410 179.410 179.125 0.285 RESID 67 (A): CA 54.580 54.580 54.631 -0.051 RESID 67 (A): CB 18.810 18.810 18.848 -0.038 RESID 67 (A): H 7.640 7.640 7.691 -0.051 RESID 68 (V): N 106.845 106.845 112.487 -5.642 RESID 68 (V): HA 4.810 4.810 4.432 0.378 RESID 68 (V): C 176.750 176.750 176.977 -0.227 RESID 68 (V): CA 59.610 59.610 62.808 -3.198 RESID 68 (V): CB 32.620 32.620 32.238 0.382 RESID 68 (V): H 7.219 7.219 7.492 -0.273 RESID 69 (W): N 127.630 127.630 123.846 3.784 RESID 69 (W): HA 4.238 4.238 4.257 -0.019 RESID 69 (W): C 178.670 178.670 177.028 1.642 RESID 69 (W): CA 61.220 61.220 62.617 -1.397 RESID 69 (W): CB 31.630 31.630 29.827 1.803 RESID 69 (W): H 7.832 7.832 8.334 -0.502 RESID 70 (D): N 114.544 114.544 118.428 -3.884 RESID 70 (D): HA 4.522 4.522 4.454 0.068 RESID 70 (D): C 178.670 178.670 178.986 -0.316 RESID 70 (D): CA 56.000 56.000 57.300 -1.300 RESID 70 (D): CB 39.850 39.850 40.954 -1.104 RESID 71 (Q): N 120.040 120.040 119.515 0.525 RESID 71 (Q): HA 4.184 4.184 4.117 0.067 RESID 71 (Q): C 178.910 178.910 178.845 0.065 RESID 71 (Q): CA 57.610 57.610 58.420 -0.810 RESID 71 (Q): CB 29.100 29.100 28.857 0.243 RESID 71 (Q): H 7.995 7.995 7.707 0.288 RESID 72 (L): N 117.400 117.400 118.055 -0.655 RESID 72 (L): HA 3.813 3.813 3.976 -0.163 RESID 72 (L): C 178.650 178.650 178.124 0.526 RESID 72 (L): CA 57.200 57.200 56.998 0.202 RESID 72 (L): CB 41.410 41.410 41.367 0.043 RESID 72 (L): H 7.450 7.450 7.782 -0.332 RESID 73 (D): N 115.750 115.750 117.466 -1.716 RESID 73 (D): HA 4.168 4.168 4.397 -0.229 RESID 73 (D): C 177.560 177.560 177.134 0.426 RESID 73 (D): CA 57.400 57.400 56.575 0.825 RESID 73 (D): CB 40.100 40.100 41.660 -1.560 RESID 74 (D): N 117.223 117.223 119.255 -2.032 RESID 74 (D): HA 4.703 4.703 4.596 0.107 RESID 74 (D): C 176.388 176.388 177.066 -0.678 RESID 74 (D): CA 54.500 54.500 54.879 -0.379 RESID 74 (D): CB 41.700 41.700 41.596 0.104 RESID 75 (L): N 118.316 118.316 118.949 -0.633 RESID 75 (L): HA 4.285 4.285 4.366 -0.081 RESID 75 (L): C 176.820 176.820 175.908 0.912 RESID 75 (L): CA 54.400 54.400 54.492 -0.092 RESID 75 (L): CB 43.280 43.280 42.440 0.840 RESID 75 (L): H 6.960 6.960 7.416 -0.456 RESID 76 (N): N 123.045 123.045 118.038 5.007 RESID 76 (N): HA 4.890 4.890 5.078 -0.188 RESID 76 (N): C 174.950 174.950 174.861 0.089 RESID 76 (N): CA 52.050 52.050 52.515 -0.465 RESID 76 (N): CB 37.500 37.500 39.017 -1.517 RESID 76 (N): H 9.890 9.890 8.757 1.133 RESID 77 (L): N 123.494 123.494 123.160 0.334 RESID 77 (L): HA 4.370 4.370 4.530 -0.160 RESID 77 (L): C 175.040 175.040 176.165 -1.125 RESID 77 (L): CA 52.250 52.250 54.081 -1.831 RESID 77 (L): CB 42.900 42.900 42.711 0.189 RESID 77 (L): H 8.730 8.730 8.184 0.546 RESID 78 (E): N 120.870 120.870 121.798 -0.928 RESID 78 (E): HA 3.900 3.900 4.530 -0.630 RESID 78 (E): C 178.660 178.660 177.922 0.738 RESID 78 (E): CA 58.760 58.760 57.207 1.553 RESID 78 (E): CB 29.400 29.400 28.381 1.019 RESID 79 (G): N 113.240 113.240 113.982 -0.742 RESID 79 (G): C 174.460 174.460 174.455 0.005 RESID 79 (G): CA 45.430 45.430 45.134 0.296 RESID 79 (G): H 8.474 8.474 8.715 -0.241 RESID 80 (K): N 120.295 120.295 119.759 0.536 RESID 80 (K): HA 4.358 4.358 4.407 -0.049 RESID 80 (K): C 175.360 175.360 176.125 -0.765 RESID 80 (K): CA 56.970 56.970 56.194 0.776 RESID 80 (K): CB 33.200 33.200 33.750 -0.550 RESID 81 (I): N 122.400 122.400 122.286 0.114 RESID 81 (I): HA 4.793 4.793 4.638 0.155 RESID 81 (I): C 174.760 174.760 175.458 -0.698 RESID 81 (I): CA 59.830 59.830 61.490 -1.660 RESID 81 (I): CB 38.700 38.700 38.813 -0.113 RESID 81 (I): H 7.400 7.400 7.848 -0.448 RESID 82 (V): N 127.840 127.840 125.708 2.132 RESID 82 (V): HA 5.262 5.262 5.053 0.209 RESID 82 (V): C 172.724 172.724 174.330 -1.606 RESID 82 (V): CA 60.410 60.410 60.205 0.206 RESID 82 (V): CB 35.400 35.400 35.159 0.241 RESID 82 (V): H 8.790 8.790 8.811 -0.021 RESID 83 (A): N 131.347 131.347 130.248 1.099 RESID 83 (A): HA 5.382 5.382 5.298 0.084 RESID 83 (A): C 175.750 175.750 176.371 -0.621 RESID 83 (A): CA 49.870 49.870 50.124 -0.254 RESID 83 (A): CB 23.450 23.450 21.153 2.297 RESID 83 (A): H 9.300 9.300 8.896 0.404 RESID 84 (L): N 124.200 124.200 126.461 -2.261 RESID 84 (L): HA 5.520 5.520 5.690 -0.170 RESID 84 (L): C 175.760 175.760 176.864 -1.104 RESID 84 (L): CA 53.500 53.500 53.783 -0.283 RESID 84 (L): CB 44.900 44.900 43.517 1.383 RESID 84 (L): H 10.287 10.287 9.033 1.254 RESID 85 (Y): N 115.912 115.912 118.997 -3.085 RESID 85 (Y): HA 4.960 4.960 5.377 -0.417 RESID 85 (Y): C 172.372 172.372 173.859 -1.487 RESID 85 (Y): CA 56.100 56.100 55.073 1.027 RESID 85 (Y): CB 43.030 43.030 41.551 1.479 RESID 85 (Y): H 9.257 9.257 8.888 0.369 RESID 86 (G): N 107.800 107.800 106.305 1.495 RESID 86 (G): C 170.330 170.330 171.566 -1.236 RESID 86 (G): CA 44.370 44.370 44.564 -0.194 RESID 86 (G): H 9.027 9.027 8.805 0.222 RESID 87 (L): N 123.458 123.458 119.113 4.345 RESID 87 (L): HA 5.465 5.465 5.483 -0.018 RESID 87 (L): C 178.100 178.100 176.314 1.786 RESID 87 (L): CA 53.590 53.590 52.857 0.733 RESID 87 (L): CB 45.340 45.340 45.442 -0.102 RESID 87 (L): H 6.580 6.580 7.959 -1.379 RESID 88 (G): N 108.966 108.966 107.348 1.618 RESID 88 (G): C 172.820 172.820 171.339 1.481 RESID 88 (G): CA 46.660 46.660 46.251 0.409 RESID 88 (G): H 8.070 8.070 8.265 -0.195 RESID 89 (D): N 121.150 121.150 117.916 3.234 RESID 89 (D): HA 5.246 5.246 4.654 0.592 RESID 89 (D): C 176.220 176.220 174.501 1.719 RESID 89 (D): CA 52.470 52.470 52.470 0.000 RESID 89 (D): CB 42.480 42.480 43.335 -0.855 RESID 90 (Q): N 123.970 123.970 121.245 2.725 RESID 90 (Q): HA 3.488 3.488 3.795 -0.307 RESID 90 (Q): C 173.646 173.646 176.060 -2.414 RESID 90 (Q): CA 58.310 58.310 57.491 0.819 RESID 90 (Q): CB 28.210 28.210 28.700 -0.490 RESID 90 (Q): H 8.623 8.623 8.212 0.411 RESID 91 (L): N 118.017 118.017 118.714 -0.697 RESID 91 (L): HA 4.375 4.375 4.122 0.253 RESID 91 (L): C 180.160 180.160 178.714 1.446 RESID 91 (L): CA 56.060 56.060 56.140 -0.080 RESID 91 (L): CB 41.550 41.550 42.044 -0.494 RESID 91 (L): H 7.046 7.046 8.428 -1.382 RESID 92 (G): N 110.028 110.028 104.930 5.098 RESID 92 (G): C 174.912 174.912 173.955 0.957 RESID 92 (G): CA 46.180 46.180 45.907 0.273 RESID 92 (G): H 9.238 9.238 8.659 0.579 RESID 93 (Y): N 115.910 115.910 119.219 -3.309 RESID 93 (Y): HA 5.009 5.009 5.160 -0.151 RESID 93 (Y): C 176.850 176.850 178.016 -1.166 RESID 93 (Y): CA 56.730 56.730 58.334 -1.603 RESID 93 (Y): CB 38.130 38.130 39.962 -1.832 RESID 93 (Y): H 6.962 6.962 7.489 -0.527 RESID 94 (G): N 111.630 111.630 107.174 4.456 RESID 94 (G): C 177.777 177.777 175.514 2.263 RESID 94 (G): CA 50.030 50.030 47.043 2.987 RESID 94 (G): H 7.835 7.835 8.351 -0.516 RESID 95 (E): N 122.450 122.450 120.958 1.492 RESID 95 (E): HA 3.918 3.918 3.957 -0.039 RESID 95 (E): C 175.300 175.300 176.515 -1.215 RESID 95 (E): CA 58.100 58.100 58.553 -0.453 RESID 95 (E): CB 27.511 27.511 29.107 -1.596 RESID 96 (W): N 118.790 118.790 114.000 4.790 RESID 96 (W): HA 5.444 5.444 4.979 0.465 RESID 96 (W): C 179.280 179.280 175.893 3.387 RESID 96 (W): CA 57.015 57.015 56.090 0.925 RESID 96 (W): CB 30.020 30.020 30.055 -0.035 RESID 96 (W): H 8.070 8.070 8.230 -0.160 RESID 97 (F): N 128.067 128.067 123.395 4.672 RESID 97 (F): HA 5.305 5.305 4.255 1.050 RESID 97 (F): C 173.227 173.227 175.871 -2.644 RESID 97 (F): CA 56.720 56.720 58.699 -1.979 RESID 97 (F): CB 39.940 39.940 38.908 1.032 RESID 97 (F): H 7.165 7.165 7.500 -0.335 RESID 98 (L): N 114.306 114.306 122.932 -8.626 RESID 98 (L): HA 3.490 3.490 3.835 -0.345 RESID 98 (L): C 179.365 179.365 177.297 2.068 RESID 98 (L): CA 55.460 55.460 55.247 0.213 RESID 98 (L): CB 38.230 38.230 38.498 -0.268 RESID 98 (L): H 7.453 7.453 8.906 -1.453 RESID 99 (D): N 122.354 122.354 120.565 1.789 RESID 99 (D): HA 3.933 3.933 4.293 -0.360 RESID 99 (D): C 178.800 178.800 177.187 1.613 RESID 99 (D): CA 59.180 59.180 57.825 1.355 RESID 99 (D): CB 40.430 40.430 41.451 -1.021 RESID 100 (A): N 118.568 118.568 122.008 -3.440 RESID 100 (A): HA 3.840 3.840 4.074 -0.234 RESID 100 (A): C 178.500 178.500 179.281 -0.781 RESID 100 (A): CA 54.916 54.916 55.152 -0.236 RESID 100 (A): CB 19.660 19.660 18.340 1.320 RESID 100 (A): H 8.682 8.682 7.888 0.794 RESID 101 (L): N 118.815 118.815 120.421 -1.606 RESID 101 (L): HA 3.680 3.680 4.019 -0.339 RESID 101 (L): C 178.930 178.930 178.962 -0.032 RESID 101 (L): CA 57.700 57.700 57.665 0.035 RESID 101 (L): CB 42.400 42.400 41.565 0.836 RESID 101 (L): H 6.637 6.637 7.278 -0.641 RESID 102 (G): N 103.700 103.700 106.307 -2.607 RESID 102 (G): C 175.530 175.530 176.121 -0.591 RESID 102 (G): CA 48.000 48.000 47.311 0.689 RESID 102 (G): H 7.330 7.330 7.918 -0.588 RESID 103 (M): N 120.330 120.330 121.496 -1.166 RESID 103 (M): HA 4.254 4.254 4.278 -0.024 RESID 103 (M): C 179.688 179.688 178.665 1.023 RESID 103 (M): CA 59.615 59.615 59.484 0.131 RESID 103 (M): CB 33.290 33.290 32.626 0.664 RESID 103 (M): H 8.407 8.407 7.743 0.664 RESID 104 (L): N 123.450 123.450 119.890 3.560 RESID 104 (L): HA 4.196 4.196 3.704 0.492 RESID 104 (L): C 177.620 177.620 178.768 -1.148 RESID 104 (L): CA 57.970 57.970 57.955 0.015 RESID 104 (L): CB 41.300 41.300 41.257 0.043 RESID 104 (L): H 8.330 8.330 8.682 -0.352 RESID 105 (H): N 119.040 119.040 119.336 -0.296 RESID 105 (H): HA 3.877 3.877 4.107 -0.230 RESID 105 (H): C 177.100 177.100 176.962 0.138 RESID 105 (H): CA 60.970 60.970 60.824 0.146 RESID 105 (H): CB 28.593 28.593 29.884 -1.291 RESID 105 (H): H 8.050 8.050 8.304 -0.254 RESID 106 (D): N 119.950 119.950 119.381 0.569 RESID 106 (D): HA 4.330 4.330 4.527 -0.197 RESID 106 (D): C 179.300 179.300 178.365 0.935 RESID 106 (D): CA 57.810 57.810 56.596 1.214 RESID 106 (D): CB 40.400 40.400 41.230 -0.829 RESID 107 (K): N 122.060 122.060 120.486 1.574 RESID 107 (K): HA 4.133 4.133 4.101 0.032 RESID 107 (K): C 178.100 178.100 179.261 -1.161 RESID 107 (K): CA 58.200 58.200 58.609 -0.409 RESID 107 (K): CB 32.360 32.360 32.208 0.152 RESID 108 (L): N 115.610 115.610 117.767 -2.157 RESID 108 (L): HA 4.068 4.068 4.125 -0.057 RESID 108 (L): C 178.866 178.866 178.218 0.648 RESID 108 (L): CA 55.954 55.954 56.702 -0.748 RESID 108 (L): CB 42.160 42.160 41.583 0.577 RESID 108 (L): H 7.828 7.828 8.388 -0.560 RESID 109 (S): N 116.362 116.362 115.187 1.175 RESID 109 (S): HA 4.299 4.299 4.344 -0.045 RESID 109 (S): C 175.660 175.660 176.785 -1.125 RESID 109 (S): CA 62.350 62.350 61.097 1.253 RESID 109 (S): CB 62.815 62.815 62.951 -0.136 RESID 109 (S): H 8.278 8.278 8.620 -0.342 RESID 110 (T): N 110.230 110.230 117.120 -6.890 RESID 110 (T): HA 4.615 4.615 4.236 0.379 RESID 110 (T): C 175.990 175.990 175.448 0.542 RESID 110 (T): CA 62.090 62.090 64.736 -2.646 RESID 110 (T): CB 68.800 68.800 69.064 -0.264 RESID 110 (T): H 7.211 7.211 7.636 -0.425 RESID 111 (K): N 119.900 119.900 119.584 0.316 RESID 111 (K): HA 4.512 4.512 4.508 0.004 RESID 111 (K): C 176.916 176.916 176.526 0.390 RESID 111 (K): CA 55.654 55.654 55.330 0.324 RESID 111 (K): CB 30.843 30.843 31.980 -1.137 RESID 112 (G): N 107.910 107.910 107.981 -0.071 RESID 112 (G): C 176.250 176.250 174.234 2.016 RESID 112 (G): CA 47.040 47.040 45.759 1.281 RESID 112 (G): H 8.366 8.366 7.621 0.745 RESID 113 (V): N 113.530 113.530 116.235 -2.705 RESID 113 (V): HA 4.474 4.474 4.483 -0.009 RESID 113 (V): C 174.630 174.630 174.788 -0.158 RESID 113 (V): CA 59.450 59.450 60.849 -1.399 RESID 113 (V): CB 32.550 32.550 33.037 -0.487 RESID 113 (V): H 6.903 6.903 6.962 -0.059 RESID 114 (K): N 123.020 123.020 119.305 3.715 RESID 114 (K): HA 4.505 4.505 4.537 -0.032 RESID 114 (K): C 175.000 175.000 174.818 0.182 RESID 114 (K): CA 54.200 54.200 54.389 -0.189 RESID 114 (K): CB 33.340 33.340 34.640 -1.300 RESID 115 (F): N 123.290 123.290 120.425 2.865 RESID 115 (F): HA 5.713 5.713 5.750 -0.037 RESID 115 (F): C 177.605 177.605 175.829 1.776 RESID 115 (F): CA 58.610 58.610 56.737 1.873 RESID 115 (F): CB 41.000 41.000 41.858 -0.858 RESID 115 (F): H 8.494 8.494 8.586 -0.092 RESID 116 (V): N 115.790 115.790 113.970 1.820 RESID 116 (V): HA 4.492 4.492 4.450 0.042 RESID 116 (V): C 175.414 175.414 176.145 -0.731 RESID 116 (V): CA 58.986 58.986 59.138 -0.152 RESID 116 (V): CB 34.100 34.100 34.714 -0.614 RESID 116 (V): H 8.889 8.889 8.332 0.557 RESID 117 (G): N 108.300 108.300 107.980 0.320 RESID 117 (G): C 176.180 176.180 174.820 1.360 RESID 117 (G): CA 47.800 47.800 45.490 2.309 RESID 117 (G): H 9.810 9.810 8.648 1.162 RESID 118 (Y): N 120.050 120.050 119.571 0.479 RESID 118 (Y): HA 4.954 4.954 4.766 0.188 RESID 118 (Y): C 177.450 177.450 175.900 1.550 RESID 118 (Y): CA 56.240 56.240 57.542 -1.302 RESID 118 (Y): CB 36.110 36.110 39.087 -2.977 RESID 118 (Y): H 8.592 8.592 7.433 1.159 RESID 119 (W): N 125.500 125.500 120.835 4.665 RESID 119 (W): HA 6.028 6.028 5.098 0.930 RESID 119 (W): C 173.090 173.090 174.082 -0.992 RESID 119 (W): CA 53.900 53.900 54.369 -0.469 RESID 119 (W): CB 36.250 36.250 33.240 3.010 RESID 119 (W): H 7.926 7.926 8.117 -0.191 RESID 120 (P): HA 4.810 4.810 4.741 0.069 RESID 120 (P): CA 63.680 63.680 62.772 0.908 RESID 120 (P): CB 32.250 32.250 32.643 -0.393 RESID 121 (T): N 109.114 109.114 111.434 -2.320 RESID 121 (T): HA 4.142 4.142 3.372 0.770 RESID 121 (T): C 176.300 176.300 175.144 1.156 RESID 121 (T): CA 61.230 61.230 62.717 -1.487 RESID 121 (T): CB 69.890 69.890 68.370 1.520 RESID 121 (T): H 7.356 7.356 8.259 -0.903 RESID 122 (E): N 123.980 123.980 121.754 2.226 RESID 122 (E): HA 4.238 4.238 4.045 0.193 RESID 122 (E): C 177.830 177.830 177.664 0.166 RESID 122 (E): CA 58.230 58.230 57.285 0.945 RESID 122 (E): CB 29.770 29.770 29.867 -0.097 RESID 123 (G): N 114.570 114.570 112.459 2.111 RESID 123 (G): C 173.700 173.700 173.571 0.129 RESID 123 (G): CA 45.400 45.400 45.584 -0.184 RESID 123 (G): H 9.181 9.181 8.927 0.254 RESID 124 (Y): N 118.923 118.923 119.036 -0.113 RESID 124 (Y): HA 5.310 5.310 4.923 0.387 RESID 124 (Y): C 175.680 175.680 174.228 1.452 RESID 124 (Y): CA 56.470 56.470 57.175 -0.705 RESID 124 (Y): CB 41.000 41.000 41.924 -0.924 RESID 124 (Y): H 7.877 7.877 7.718 0.159 RESID 125 (E): N 124.890 124.890 122.404 2.486 RESID 125 (E): HA 4.700 4.700 4.815 -0.115 RESID 125 (E): C 172.880 172.880 175.531 -2.651 RESID 125 (E): CA 55.430 55.430 55.681 -0.251 RESID 125 (E): CB 31.420 31.420 31.808 -0.388 RESID 126 (F): N 119.166 119.166 120.571 -1.405 RESID 126 (F): HA 4.809 4.809 4.822 -0.013 RESID 126 (F): C 173.750 173.750 175.032 -1.282 RESID 126 (F): CA 56.790 56.790 58.730 -1.940 RESID 126 (F): CB 40.050 40.050 39.295 0.755 RESID 126 (F): H 7.716 7.716 8.197 -0.481 RESID 127 (T): N 106.800 106.800 114.719 -7.919 RESID 127 (T): HA 4.400 4.400 3.198 1.202 RESID 127 (T): C 175.300 175.300 173.932 1.368 RESID 127 (T): CA 61.100 61.100 63.113 -2.013 RESID 127 (T): CB 70.600 70.600 68.082 2.518 RESID 127 (T): H 7.220 7.220 6.366 0.854 RESID 128 (S): N 118.360 118.360 114.977 3.383 RESID 128 (S): HA 4.680 4.680 4.556 0.124 RESID 128 (S): C 175.720 175.720 173.959 1.761 RESID 128 (S): CA 56.250 56.250 56.558 -0.308 RESID 128 (S): CB 65.635 65.635 64.436 1.199 RESID 128 (S): H 7.411 7.411 7.852 -0.441 RESID 129 (P): HA 4.775 4.775 4.552 0.223 RESID 129 (P): CA 62.500 62.500 64.261 -1.762 RESID 129 (P): CB 32.400 32.400 32.279 0.121 RESID 130 (K): N 122.014 122.014 119.039 2.975 RESID 130 (K): HA 4.233 4.233 4.424 -0.191 RESID 130 (K): CA 61.700 61.700 58.655 3.045 RESID 130 (K): CB 30.570 30.570 30.573 -0.003 RESID 131 (P): HA 4.518 4.518 4.552 -0.034 RESID 131 (P): C 174.000 174.000 174.988 -0.988 RESID 131 (P): CA 64.700 64.700 62.326 2.374 RESID 131 (P): CB 31.200 31.200 30.271 0.929 RESID 132 (V): N 113.260 113.260 116.622 -3.362 RESID 132 (V): HA 5.200 5.200 4.820 0.380 RESID 132 (V): C 175.210 175.210 174.880 0.330 RESID 132 (V): CA 59.620 59.620 59.774 -0.154 RESID 132 (V): CB 34.980 34.980 35.830 -0.849 RESID 132 (V): H 6.697 6.697 7.481 -0.784 RESID 133 (I): N 119.940 119.940 116.697 3.243 RESID 133 (I): HA 4.380 4.380 4.454 -0.074 RESID 133 (I): C 175.440 175.440 175.759 -0.319 RESID 133 (I): CA 60.450 60.450 58.279 2.171 RESID 133 (I): CB 42.100 42.100 40.592 1.508 RESID 133 (I): H 8.756 8.756 8.524 0.232 RESID 134 (A): N 122.632 122.632 123.524 -0.892 RESID 134 (A): HA 3.960 3.960 3.759 0.201 RESID 134 (A): C 178.312 178.312 177.463 0.849 RESID 134 (A): CA 53.080 53.080 54.616 -1.536 RESID 134 (A): CB 16.836 16.836 17.424 -0.588 RESID 134 (A): H 8.523 8.523 8.322 0.201 RESID 135 (D): N 117.366 117.366 122.659 -5.293 RESID 135 (D): HA 4.252 4.252 4.655 -0.403 RESID 135 (D): C 176.387 176.387 176.634 -0.247 RESID 135 (D): CA 55.210 55.210 53.349 1.861 RESID 135 (D): CB 39.700 39.700 41.205 -1.505 RESID 136 (G): N 104.310 104.310 108.050 -3.740 RESID 136 (G): C 174.922 174.922 174.911 0.011 RESID 136 (G): CA 45.100 45.100 45.376 -0.276 RESID 136 (G): H 7.610 7.610 8.317 -0.707 RESID 137 (Q): N 118.784 118.784 117.681 1.103 RESID 137 (Q): HA 4.055 4.055 4.409 -0.354 RESID 137 (Q): C 176.390 176.390 175.387 1.003 RESID 137 (Q): CA 57.640 57.640 55.800 1.840 RESID 137 (Q): CB 30.230 30.230 30.225 0.005 RESID 137 (Q): H 7.870 7.870 7.878 -0.008 RESID 138 (L): N 118.040 118.040 115.766 2.274 RESID 138 (L): HA 4.987 4.987 5.010 -0.023 RESID 138 (L): C 175.913 175.913 175.019 0.894 RESID 138 (L): CA 53.600 53.600 53.176 0.424 RESID 138 (L): CB 46.400 46.400 44.916 1.484 RESID 138 (L): H 7.356 7.356 7.154 0.202 RESID 139 (F): N 119.060 119.060 119.582 -0.522 RESID 139 (F): HA 5.310 5.310 4.881 0.429 RESID 139 (F): C 178.780 178.780 177.580 1.200 RESID 139 (F): CA 56.850 56.850 56.959 -0.110 RESID 139 (F): CB 43.460 43.460 39.876 3.584 RESID 139 (F): H 10.094 10.094 8.859 1.235 RESID 140 (V): N 109.690 109.690 116.350 -6.660 RESID 140 (V): HA 3.481 3.481 3.531 -0.050 RESID 140 (V): C 172.790 172.790 175.718 -2.928 RESID 140 (V): CA 62.000 62.000 63.931 -1.931 RESID 140 (V): CB 30.550 30.550 31.204 -0.655 RESID 140 (V): H 7.470 7.470 8.100 -0.630 RESID 141 (G): N 107.060 107.060 105.386 1.674 RESID 141 (G): C 171.513 171.513 172.609 -1.096 RESID 141 (G): CA 45.430 45.430 44.450 0.980 RESID 141 (G): H 7.137 7.137 7.355 -0.218 RESID 142 (L): N 117.863 117.863 120.338 -2.475 RESID 142 (L): HA 2.975 2.975 4.046 -1.071 RESID 142 (L): C 173.640 173.640 175.072 -1.432 RESID 142 (L): CA 55.920 55.920 54.608 1.312 RESID 142 (L): CB 37.550 37.550 42.295 -4.745 RESID 142 (L): H 7.517 7.517 7.825 -0.308 RESID 143 (A): N 126.990 126.990 128.267 -1.277 RESID 143 (A): HA 4.277 4.277 4.777 -0.500 RESID 143 (A): C 175.730 175.730 175.797 -0.067 RESID 143 (A): CA 49.440 49.440 50.149 -0.709 RESID 143 (A): CB 23.310 23.310 19.840 3.470 RESID 143 (A): H 5.186 5.186 7.991 -2.805 RESID 144 (L): N 125.477 125.477 123.583 1.894 RESID 144 (L): HA 4.780 4.780 4.865 -0.085 RESID 144 (L): C 174.473 174.473 175.423 -0.950 RESID 144 (L): CA 53.240 53.240 53.588 -0.348 RESID 144 (L): CB 45.300 45.300 46.231 -0.931 RESID 144 (L): H 8.758 8.758 8.327 0.431 RESID 145 (D): N 118.915 118.915 118.588 0.327 RESID 145 (D): HA 5.532 5.532 5.191 0.341 RESID 145 (D): C 176.470 176.470 175.534 0.936 RESID 145 (D): CA 52.630 52.630 52.918 -0.288 RESID 145 (D): CB 43.000 43.000 44.187 -1.187 RESID 146 (E): N 124.813 124.813 122.085 2.728 RESID 146 (E): HA 4.376 4.376 4.625 -0.249 RESID 146 (E): C 177.290 177.290 176.192 1.098 RESID 146 (E): CA 56.120 56.120 55.702 0.418 RESID 146 (E): CB 30.150 30.150 29.811 0.338 RESID 147 (T): N 118.328 118.328 113.562 4.766 RESID 147 (T): HA 4.200 4.200 4.337 -0.137 RESID 147 (T): C 175.683 175.683 174.282 1.401 RESID 147 (T): CA 66.250 66.250 63.850 2.400 RESID 147 (T): CB 69.600 69.600 69.822 -0.222 RESID 147 (T): H 8.562 8.562 8.789 -0.227 RESID 148 (N): N 115.550 115.550 116.165 -0.615 RESID 148 (N): HA 4.987 4.987 4.531 0.456 RESID 148 (N): C 175.870 175.870 176.728 -0.858 RESID 148 (N): CA 53.700 53.700 53.642 0.058 RESID 148 (N): CB 41.880 41.880 39.752 2.128 RESID 148 (N): H 9.118 9.118 8.515 0.603 RESID 149 (Q): N 117.400 117.400 120.316 -2.916 RESID 149 (Q): HA 4.843 4.843 4.167 0.676 RESID 149 (Q): C 177.780 177.780 176.745 1.035 RESID 149 (Q): CA 53.900 53.900 56.298 -2.398 RESID 149 (Q): CB 29.300 29.300 27.859 1.441 RESID 149 (Q): H 7.555 7.555 9.231 -1.676 RESID 150 (Y): N 120.674 120.674 117.347 3.327 RESID 150 (Y): HA 4.528 4.528 4.550 -0.022 RESID 150 (Y): C 177.830 177.830 176.573 1.257 RESID 150 (Y): CA 58.487 58.487 58.046 0.441 RESID 150 (Y): CB 36.600 36.600 36.700 -0.100 RESID 150 (Y): H 6.983 6.983 7.695 -0.712 RESID 151 (D): N 120.810 120.810 119.978 0.832 RESID 151 (D): HA 4.515 4.515 4.673 -0.158 RESID 151 (D): C 176.400 176.400 177.278 -0.878 RESID 151 (D): CA 55.400 55.400 56.156 -0.756 RESID 151 (D): CB 39.080 39.080 41.527 -2.447 RESID 152 (L): N 118.083 118.083 112.946 5.137 RESID 152 (L): HA 4.676 4.676 4.830 -0.154 RESID 152 (L): C 178.470 178.470 177.787 0.683 RESID 152 (L): CA 54.600 54.600 55.537 -0.937 RESID 152 (L): CB 42.600 42.600 43.594 -0.994 RESID 152 (L): H 7.453 7.453 7.614 -0.161 RESID 153 (S): N 116.407 116.407 117.677 -1.270 RESID 153 (S): HA 3.960 3.960 4.009 -0.049 RESID 153 (S): C 174.590 174.590 176.005 -1.415 RESID 153 (S): CA 63.400 63.400 62.115 1.285 RESID 153 (S): CB 63.100 63.100 62.736 0.364 RESID 153 (S): H 7.360 7.360 8.457 -1.097 RESID 154 (D): N 121.960 121.960 121.428 0.532 RESID 154 (D): HA 4.310 4.310 4.355 -0.045 RESID 154 (D): C 178.640 178.640 177.811 0.829 RESID 154 (D): CA 59.000 59.000 57.235 1.765 RESID 154 (D): CB 39.570 39.570 41.019 -1.449 RESID 155 (E): N 121.310 121.310 118.897 2.413 RESID 155 (E): HA 4.185 4.185 4.115 0.070 RESID 155 (E): C 179.600 179.600 178.853 0.747 RESID 155 (E): CA 59.450 59.450 58.855 0.595 RESID 155 (E): CB 29.400 29.400 29.621 -0.221 RESID 156 (R): N 121.394 121.394 120.007 1.387 RESID 156 (R): HA 4.300 4.300 4.233 0.067 RESID 156 (R): C 177.330 177.330 178.931 -1.601 RESID 156 (R): CA 60.460 60.460 58.936 1.524 RESID 156 (R): CB 30.760 30.760 30.292 0.468 RESID 157 (I): N 118.390 118.390 120.761 -2.371 RESID 157 (I): HA 3.434 3.434 3.705 -0.271 RESID 157 (I): C 178.814 178.814 177.591 1.223 RESID 157 (I): CA 66.694 66.694 66.140 0.554 RESID 157 (I): CB 38.853 38.853 37.921 0.932 RESID 157 (I): H 8.966 8.966 7.977 0.989 RESID 158 (Q): N 120.060 120.060 118.920 1.140 RESID 158 (Q): HA 3.956 3.956 3.967 -0.011 RESID 158 (Q): C 178.843 178.843 178.497 0.346 RESID 158 (Q): CA 60.600 60.600 59.379 1.222 RESID 158 (Q): CB 28.390 28.390 28.137 0.253 RESID 158 (Q): H 8.394 8.394 7.859 0.535 RESID 159 (S): N 115.613 115.613 116.912 -1.299 RESID 159 (S): HA 4.455 4.455 4.281 0.174 RESID 159 (S): C 177.330 177.330 176.885 0.445 RESID 159 (S): CA 62.400 62.400 61.035 1.365 RESID 159 (S): CB 63.760 63.760 63.103 0.657 RESID 159 (S): H 8.460 8.460 7.996 0.464 RESID 160 (W): N 126.820 126.820 124.840 1.980 RESID 160 (W): HA 4.465 4.465 4.068 0.397 RESID 160 (W): C 178.050 178.050 177.502 0.548 RESID 160 (W): CA 62.700 62.700 61.708 0.992 RESID 160 (W): CB 29.360 29.360 29.317 0.043 RESID 160 (W): H 9.318 9.318 8.303 1.015 RESID 161 (C): N 116.750 116.750 117.957 -1.207 RESID 161 (C): HA 3.883 3.883 3.714 0.169 RESID 161 (C): C 176.270 176.270 176.830 -0.560 RESID 161 (C): CA 65.360 65.360 64.287 1.073 RESID 161 (C): CB 27.880 27.880 26.797 1.083 RESID 161 (C): H 8.950 8.950 9.147 -0.197 RESID 162 (E): N 118.096 118.096 118.975 -0.879 RESID 162 (E): HA 3.930 3.930 4.118 -0.188 RESID 162 (E): C 178.680 178.680 177.958 0.722 RESID 162 (E): CA 59.730 59.730 58.890 0.840 RESID 162 (E): CB 29.430 29.430 29.218 0.212 RESID 163 (Q): N 120.790 120.790 117.713 3.077 RESID 163 (Q): HA 4.177 4.177 4.173 0.004 RESID 163 (Q): C 179.690 179.690 177.990 1.700 RESID 163 (Q): CA 59.540 59.540 57.922 1.618 RESID 163 (Q): CB 29.000 29.000 29.039 -0.039 RESID 163 (Q): H 8.205 8.205 7.536 0.669 RESID 164 (I): N 114.860 114.860 118.999 -4.139 RESID 164 (I): HA 4.043 4.043 3.855 0.188 RESID 164 (I): C 178.680 178.680 177.240 1.440 RESID 164 (I): CA 66.210 66.210 64.034 2.176 RESID 164 (I): CB 37.700 37.700 37.550 0.150 RESID 164 (I): H 9.005 9.005 8.036 0.969 RESID 165 (L): N 123.900 123.900 116.116 7.784 RESID 165 (L): HA 4.150 4.150 4.190 -0.040 RESID 165 (L): C 180.520 180.520 177.502 3.018 RESID 165 (L): CA 58.300 58.300 57.194 1.106 RESID 165 (L): CB 41.050 41.050 41.160 -0.110 RESID 165 (L): H 7.825 7.825 7.883 -0.058 RESID 166 (N): N 120.112 120.112 118.224 1.888 RESID 166 (N): HA 4.583 4.583 4.669 -0.086 RESID 166 (N): C 178.440 178.440 176.987 1.453 RESID 166 (N): CA 56.420 56.420 55.838 0.582 RESID 166 (N): CB 38.420 38.420 39.561 -1.141 RESID 166 (N): H 7.760 7.760 7.905 -0.145 RESID 167 (E): N 121.370 121.370 121.823 -0.453 RESID 167 (E): HA 4.103 4.103 4.012 0.091 RESID 167 (E): C 180.332 180.332 179.395 0.937 RESID 167 (E): CA 60.150 60.150 59.735 0.415 RESID 167 (E): CB 31.020 31.020 29.665 1.355 RESID 168 (M): N 118.532 118.532 117.615 0.917 RESID 168 (M): HA 4.015 4.015 4.213 -0.198 RESID 168 (M): C 176.600 176.600 178.069 -1.469 RESID 168 (M): CA 59.300 59.300 59.447 -0.147 RESID 168 (M): CB 33.400 33.400 32.699 0.701 RESID 168 (M): H 8.718 8.718 8.454 0.264 RESID 169 (A): N 121.922 121.922 121.386 0.536 RESID 169 (A): HA 4.174 4.174 4.134 0.040 RESID 169 (A): C 179.410 179.410 179.289 0.121 RESID 169 (A): CA 54.400 54.400 54.663 -0.263 RESID 169 (A): CB 18.410 18.410 18.447 -0.037 RESID 169 (A): H 7.448 7.448 7.814 -0.366 RESID 170 (E): N 117.300 117.300 116.152 1.148 RESID 170 (E): HA 4.095 4.095 4.104 -0.009 RESID 170 (E): C 177.470 177.470 179.623 -2.153 RESID 170 (E): CA 57.950 57.950 58.798 -0.848 RESID 170 (E): CB 29.775 29.775 29.451 0.324 RESID 171 (H): N 117.944 117.944 120.454 -2.510 RESID 171 (H): HA 4.500 4.500 4.367 0.133 RESID 171 (H): C 175.120 175.120 176.870 -1.750 RESID 171 (H): CA 57.200 57.200 59.354 -2.154 RESID 171 (H): CB 30.600 30.600 30.124 0.476 RESID 171 (H): H 7.788 7.788 7.751 0.037 RESID 172 (Y): N 120.040 120.040 116.914 3.126 RESID 172 (Y): HA 4.593 4.593 4.506 0.087 RESID 172 (Y): C 174.612 174.612 174.906 -0.294 RESID 172 (Y): CA 57.980 57.980 58.390 -0.410 RESID 172 (Y): CB 38.980 38.980 39.076 -0.096 RESID 172 (Y): H 7.820 7.820 7.814 0.006 N HA C CA CB H RESID 3 (M): 2.258 0.276 -0.497 0.318 -3.033 -0.395 RESID 4 (G): 6.133 ----- -1.833 -0.725 ----- 0.020 RESID 5 (L): 2.833 1.098 1.399 0.391 2.638 0.254 RESID 6 (F): -0.739 0.062 -1.422 -1.161 -0.243 -0.294 RESID 7 (Y): -0.231 0.092 -2.034 -0.733 -0.185 -0.459 RESID 8 (G): 0.388 ----- -0.267 -0.324 ----- -1.413 RESID 9 (S): 1.974 0.020 0.879 0.314 0.785 1.479 RESID 10 (S): 11.118 0.352 0.284 1.183 0.901 2.513 RESID 11 (T): 0.730 0.437 -0.798 -1.604 -2.206 1.101 RESID 12 (C): -7.990 -0.593 0.773 4.661 -2.978 -0.427 RESID 13 (Y): 6.187 -0.145 2.763 3.320 -1.094 3.531 RESID 14 (T): 10.982 -0.008 1.331 1.498 -0.080 2.697 RESID 15 (E): -0.243 -0.278 -1.895 -0.509 1.156 ----- RESID 16 (M): 1.878 -0.065 1.253 -0.084 0.173 0.056 RESID 17 (A): 0.196 -0.016 -0.851 0.065 -0.103 -0.045 RESID 18 (A): -0.034 -0.105 -0.209 -0.181 1.029 -0.751 RESID 19 (E): -1.390 -0.230 -0.829 0.174 -0.099 ----- RESID 20 (K): -0.413 0.033 0.053 0.373 0.420 ----- RESID 21 (I): 0.281 -0.293 -0.620 0.062 0.432 -0.496 RESID 22 (R): 0.234 -0.295 -0.796 0.004 -0.798 ----- RESID 23 (D): -0.608 -0.049 -0.450 -0.427 -0.626 ----- RESID 24 (I): 1.647 0.007 0.333 -0.650 0.188 -0.280 RESID 25 (I): 4.417 -0.226 -0.033 2.579 -0.711 0.443 RESID 26 (G): 3.791 ----- 1.439 -0.314 ----- 0.236 RESID 27 (P): ----- -0.341 -0.203 1.151 0.104 ----- RESID 28 (E): -1.981 0.089 -0.357 -0.873 -0.782 ----- RESID 29 (L): 8.474 -0.036 0.180 0.528 1.162 0.365 RESID 30 (V): -3.087 -0.282 -1.594 -1.585 1.587 -0.562 RESID 31 (T): 2.064 -0.197 -0.361 0.729 -0.499 -0.530 RESID 32 (L): 0.783 0.089 0.220 -0.009 1.255 0.091 RESID 33 (H): -0.855 -0.414 -1.510 0.114 0.478 0.289 RESID 34 (N): 0.364 -0.683 1.956 -0.029 -0.735 -0.457 RESID 35 (L): 3.842 0.170 0.280 -0.506 0.943 0.587 RESID 36 (K): 7.163 -0.154 -0.559 1.851 1.390 ----- RESID 37 (D): -3.045 0.015 -0.421 0.092 1.523 ----- RESID 38 (D): 0.113 0.029 -1.251 -1.603 -0.187 ----- RESID 39 (S): -2.250 -0.113 0.669 -1.479 1.048 -0.199 RESID 40 (P): ----- -0.325 -1.371 0.083 -0.430 ----- RESID 41 (K): 1.399 -0.108 1.117 -1.157 0.281 ----- RESID 42 (L): 1.707 -0.134 0.004 -0.215 1.452 0.058 RESID 43 (M): 2.246 -0.628 0.936 1.765 0.899 0.126 RESID 44 (E): -6.531 -0.533 -0.900 1.310 -0.479 ----- RESID 45 (Q): -2.925 0.147 -1.789 -1.389 -0.508 0.016 RESID 46 (Y): -1.135 0.332 -1.659 -1.179 3.311 -0.195 RESID 47 (D): -0.180 0.136 0.430 -0.909 1.058 ----- RESID 48 (V): 2.751 0.361 0.253 -1.114 0.216 0.323 RESID 49 (L): 4.590 0.188 -0.654 -1.275 -0.730 0.352 RESID 50 (I): 3.736 0.618 0.698 -0.997 -0.752 0.012 RESID 51 (L): -0.903 0.327 -1.345 -0.753 -2.476 0.028 RESID 52 (G): -3.530 ----- 2.333 0.102 ----- -0.183 RESID 53 (I): 3.515 0.456 -0.441 0.226 4.254 0.350 RESID 54 (P): ----- 0.549 -1.239 -0.680 -0.357 ----- RESID 55 (T): -6.779 -0.307 -1.613 -0.524 0.555 -1.646 RESID 56 (W): 2.632 -1.896 -2.817 -0.867 2.213 -0.221 RESID 57 (D): -5.178 0.174 -1.431 1.183 0.393 ----- RESID 58 (F): -3.304 -0.537 0.445 0.139 -2.320 -0.144 RESID 59 (G): -1.025 ----- -1.100 0.799 ----- -0.709 RESID 60 (E): 0.934 -0.141 -0.101 -0.628 -0.486 ----- RESID 61 (I): -0.594 -0.592 -1.034 -0.010 0.064 -0.292 RESID 62 (Q): 1.471 -0.179 0.049 0.722 -2.280 -2.599 RESID 63 (E): -1.499 -0.288 -0.093 2.114 0.816 ----- RESID 64 (D): -1.039 0.026 1.355 1.961 -0.260 ----- RESID 65 (W): -0.784 -0.085 0.641 -0.121 0.459 -0.741 RESID 66 (E): 3.194 -0.038 -0.174 0.695 -0.296 ----- RESID 67 (A): -0.555 -0.016 0.285 -0.051 -0.038 -0.051 RESID 68 (V): -5.642 0.378 -0.227 -3.198 0.382 -0.273 RESID 69 (W): 3.784 -0.019 1.642 -1.397 1.803 -0.502 RESID 70 (D): -3.884 0.068 -0.316 -1.300 -1.104 ----- RESID 71 (Q): 0.525 0.067 0.065 -0.810 0.243 0.288 RESID 72 (L): -0.655 -0.163 0.526 0.202 0.043 -0.332 RESID 73 (D): -1.716 -0.229 0.426 0.825 -1.560 ----- RESID 74 (D): -2.032 0.107 -0.678 -0.379 0.104 ----- RESID 75 (L): -0.633 -0.081 0.912 -0.092 0.840 -0.456 RESID 76 (N): 5.007 -0.188 0.089 -0.465 -1.517 1.133 RESID 77 (L): 0.334 -0.160 -1.125 -1.831 0.189 0.546 RESID 78 (E): -0.928 -0.630 0.738 1.553 1.019 ----- RESID 79 (G): -0.742 ----- 0.005 0.296 ----- -0.241 RESID 80 (K): 0.536 -0.049 -0.765 0.776 -0.550 ----- RESID 81 (I): 0.114 0.155 -0.698 -1.660 -0.113 -0.448 RESID 82 (V): 2.132 0.209 -1.606 0.206 0.241 -0.021 RESID 83 (A): 1.099 0.084 -0.621 -0.254 2.297 0.404 RESID 84 (L): -2.261 -0.170 -1.104 -0.283 1.383 1.254 RESID 85 (Y): -3.085 -0.417 -1.487 1.027 1.479 0.369 RESID 86 (G): 1.495 ----- -1.236 -0.194 ----- 0.222 RESID 87 (L): 4.345 -0.018 1.786 0.733 -0.102 -1.379 RESID 88 (G): 1.618 ----- 1.481 0.409 ----- -0.195 RESID 89 (D): 3.234 0.592 1.719 0.000 -0.855 ----- RESID 90 (Q): 2.725 -0.307 -2.414 0.819 -0.490 0.411 RESID 91 (L): -0.697 0.253 1.446 -0.080 -0.494 -1.382 RESID 92 (G): 5.098 ----- 0.957 0.273 ----- 0.579 RESID 93 (Y): -3.309 -0.151 -1.166 -1.603 -1.832 -0.527 RESID 94 (G): 4.456 ----- 2.263 2.987 ----- -0.516 RESID 95 (E): 1.492 -0.039 -1.215 -0.453 -1.596 ----- RESID 96 (W): 4.790 0.465 3.387 0.925 -0.035 -0.160 RESID 97 (F): 4.672 1.050 -2.644 -1.979 1.032 -0.335 RESID 98 (L): -8.626 -0.345 2.068 0.213 -0.268 -1.453 RESID 99 (D): 1.789 -0.360 1.613 1.355 -1.021 ----- RESID 100 (A): -3.440 -0.234 -0.781 -0.236 1.320 0.794 RESID 101 (L): -1.606 -0.339 -0.032 0.035 0.836 -0.641 RESID 102 (G): -2.607 ----- -0.591 0.689 ----- -0.588 RESID 103 (M): -1.166 -0.024 1.023 0.131 0.664 0.664 RESID 104 (L): 3.560 0.492 -1.148 0.015 0.043 -0.352 RESID 105 (H): -0.296 -0.230 0.138 0.146 -1.291 -0.254 RESID 106 (D): 0.569 -0.197 0.935 1.214 -0.829 ----- RESID 107 (K): 1.574 0.032 -1.161 -0.409 0.152 ----- RESID 108 (L): -2.157 -0.057 0.648 -0.748 0.577 -0.560 RESID 109 (S): 1.175 -0.045 -1.125 1.253 -0.136 -0.342 RESID 110 (T): -6.890 0.379 0.542 -2.646 -0.264 -0.425 RESID 111 (K): 0.316 0.004 0.390 0.324 -1.137 ----- RESID 112 (G): -0.071 ----- 2.016 1.281 ----- 0.745 RESID 113 (V): -2.705 -0.009 -0.158 -1.399 -0.487 -0.059 RESID 114 (K): 3.715 -0.032 0.182 -0.189 -1.300 ----- RESID 115 (F): 2.865 -0.037 1.776 1.873 -0.858 -0.092 RESID 116 (V): 1.820 0.042 -0.731 -0.152 -0.614 0.557 RESID 117 (G): 0.320 ----- 1.360 2.309 ----- 1.162 RESID 118 (Y): 0.479 0.188 1.550 -1.302 -2.977 1.159 RESID 119 (W): 4.665 0.930 -0.992 -0.469 3.010 -0.191 RESID 120 (P): ----- 0.069 ----- 0.908 -0.393 ----- RESID 121 (T): -2.320 0.770 1.156 -1.487 1.520 -0.903 RESID 122 (E): 2.226 0.193 0.166 0.945 -0.097 ----- RESID 123 (G): 2.111 ----- 0.129 -0.184 ----- 0.254 RESID 124 (Y): -0.113 0.387 1.452 -0.705 -0.924 0.159 RESID 125 (E): 2.486 -0.115 -2.651 -0.251 -0.388 ----- RESID 126 (F): -1.405 -0.013 -1.282 -1.940 0.755 -0.481 RESID 127 (T): -7.919 1.202 1.368 -2.013 2.518 0.854 RESID 128 (S): 3.383 0.124 1.761 -0.308 1.199 -0.441 RESID 129 (P): ----- 0.223 ----- -1.762 0.121 ----- RESID 130 (K): 2.975 -0.191 ----- 3.045 -0.003 ----- RESID 131 (P): ----- -0.034 -0.988 2.374 0.929 ----- RESID 132 (V): -3.362 0.380 0.330 -0.154 -0.849 -0.784 RESID 133 (I): 3.243 -0.074 -0.319 2.171 1.508 0.232 RESID 134 (A): -0.892 0.201 0.849 -1.536 -0.588 0.201 RESID 135 (D): -5.293 -0.403 -0.247 1.861 -1.505 ----- RESID 136 (G): -3.740 ----- 0.011 -0.276 ----- -0.707 RESID 137 (Q): 1.103 -0.354 1.003 1.840 0.005 -0.008 RESID 138 (L): 2.274 -0.023 0.894 0.424 1.484 0.202 RESID 139 (F): -0.522 0.429 1.200 -0.110 3.584 1.235 RESID 140 (V): -6.660 -0.050 -2.928 -1.931 -0.655 -0.630 RESID 141 (G): 1.674 ----- -1.096 0.980 ----- -0.218 RESID 142 (L): -2.475 -1.071 -1.432 1.312 -4.745 -0.308 RESID 143 (A): -1.277 -0.500 -0.067 -0.709 3.470 -2.805 RESID 144 (L): 1.894 -0.085 -0.950 -0.348 -0.931 0.431 RESID 145 (D): 0.327 0.341 0.936 -0.288 -1.187 ----- RESID 146 (E): 2.728 -0.249 1.098 0.418 0.338 ----- RESID 147 (T): 4.766 -0.137 1.401 2.400 -0.222 -0.227 RESID 148 (N): -0.615 0.456 -0.858 0.058 2.128 0.603 RESID 149 (Q): -2.916 0.676 1.035 -2.398 1.441 -1.676 RESID 150 (Y): 3.327 -0.022 1.257 0.441 -0.100 -0.712 RESID 151 (D): 0.832 -0.158 -0.878 -0.756 -2.447 ----- RESID 152 (L): 5.137 -0.154 0.683 -0.937 -0.994 -0.161 RESID 153 (S): -1.270 -0.049 -1.415 1.285 0.364 -1.097 RESID 154 (D): 0.532 -0.045 0.829 1.765 -1.449 ----- RESID 155 (E): 2.413 0.070 0.747 0.595 -0.221 ----- RESID 156 (R): 1.387 0.067 -1.601 1.524 0.468 ----- RESID 157 (I): -2.371 -0.271 1.223 0.554 0.932 0.989 RESID 158 (Q): 1.140 -0.011 0.346 1.222 0.253 0.535 RESID 159 (S): -1.299 0.174 0.445 1.365 0.657 0.464 RESID 160 (W): 1.980 0.397 0.548 0.992 0.043 1.015 RESID 161 (C): -1.207 0.169 -0.560 1.073 1.083 -0.197 RESID 162 (E): -0.879 -0.188 0.722 0.840 0.212 ----- RESID 163 (Q): 3.077 0.004 1.700 1.618 -0.039 0.669 RESID 164 (I): -4.139 0.188 1.440 2.176 0.150 0.969 RESID 165 (L): 7.784 -0.040 3.018 1.106 -0.110 -0.058 RESID 166 (N): 1.888 -0.086 1.453 0.582 -1.141 -0.145 RESID 167 (E): -0.453 0.091 0.937 0.415 1.355 ----- RESID 168 (M): 0.917 -0.198 -1.469 -0.147 0.701 0.264 RESID 169 (A): 0.536 0.040 0.121 -0.263 -0.037 -0.366 RESID 170 (E): 1.148 -0.009 -2.153 -0.848 0.324 ----- RESID 171 (H): -2.510 0.133 -1.750 -2.154 0.476 0.037 RESID 172 (Y): 3.126 0.087 -0.294 -0.410 -0.096 0.006 DATA CS_STAT_INFO N RMS: 3.306 ppm Count: 165 Average Difference: -0.477 +/- 3.281 ppm DATA CS_STAT_INFO HA RMS: 0.454 ppm Count: 186 Average Difference: -0.005 +/- 0.455 ppm DATA CS_STAT_INFO C RMS: 1.218 ppm Count: 168 Average Difference: -0.005 +/- 1.222 ppm DATA CS_STAT_INFO CA RMS: 1.226 ppm Count: 171 Average Difference: -0.109 +/- 1.225 ppm DATA CS_STAT_INFO CB RMS: 1.297 ppm Count: 155 Average Difference: -0.079 +/- 1.298 ppm DATA CS_STAT_INFO HN RMS: 0.840 ppm Count: 123 Average Difference: 0.014 +/- 0.843 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (N): N 123.320 123.320 120.685 2.635 RESID 2 (N): HA 5.208 5.208 5.400 -0.192 RESID 2 (N): C 174.590 174.590 173.575 1.015 RESID 2 (N): CA 53.000 53.000 52.448 0.552 RESID 2 (N): CB 39.970 39.970 42.599 -2.629 RESID 2 (N): H 9.428 9.428 9.332 0.096 RESID 3 (M): N 120.920 120.920 118.135 2.785 RESID 3 (M): HA 5.530 5.530 5.421 0.109 RESID 3 (M): C 174.400 174.400 174.793 -0.393 RESID 3 (M): CA 54.643 54.643 54.105 0.538 RESID 3 (M): CB 34.637 34.637 37.810 -3.173 RESID 3 (M): H 8.751 8.751 9.306 -0.555 RESID 4 (G): N 115.542 115.542 109.082 6.460 RESID 4 (G): C 170.413 170.413 172.157 -1.744 RESID 4 (G): CA 43.102 43.102 43.691 -0.589 RESID 4 (G): H 8.927 8.927 8.660 0.267 RESID 5 (L): N 131.030 131.030 128.212 2.818 RESID 5 (L): HA 6.402 6.402 5.308 1.094 RESID 5 (L): C 175.952 175.952 174.542 1.410 RESID 5 (L): CA 53.450 53.450 52.926 0.524 RESID 5 (L): CB 44.592 44.592 41.716 2.876 RESID 5 (L): H 8.928 8.928 8.649 0.279 RESID 6 (F): N 125.790 125.790 126.501 -0.711 RESID 6 (F): HA 5.740 5.740 5.709 0.031 RESID 6 (F): C 174.300 174.300 175.898 -1.598 RESID 6 (F): CA 55.320 55.320 56.523 -1.203 RESID 6 (F): CB 41.230 41.230 41.235 -0.005 RESID 6 (F): H 9.237 9.237 9.383 -0.146 RESID 7 (Y): N 117.289 117.289 117.366 -0.077 RESID 7 (Y): HA 5.965 5.965 5.966 -0.001 RESID 7 (Y): C 171.262 171.262 173.420 -2.158 RESID 7 (Y): CA 55.400 55.400 56.266 -0.866 RESID 7 (Y): CB 41.240 41.240 41.313 -0.073 RESID 7 (Y): H 8.125 8.125 8.453 -0.328 RESID 8 (G): N 107.420 107.420 105.570 1.850 RESID 8 (G): C 172.000 172.000 172.260 -0.260 RESID 8 (G): CA 43.944 43.944 44.511 -0.567 RESID 8 (G): H 7.031 7.031 8.406 -1.375 RESID 9 (S): N 118.150 118.150 116.187 1.963 RESID 9 (S): HA 5.200 5.200 5.123 0.077 RESID 9 (S): C 175.000 175.000 175.087 -0.087 RESID 9 (S): CA 57.570 57.570 56.938 0.632 RESID 9 (S): CB 66.700 66.700 65.423 1.277 RESID 9 (S): H 9.604 9.604 8.482 1.122 RESID 10 (S): N 131.193 131.193 123.115 8.078 RESID 10 (S): HA 4.775 4.775 4.560 0.215 RESID 10 (S): C 175.730 175.730 175.070 0.660 RESID 10 (S): CA 61.750 61.750 60.670 1.080 RESID 10 (S): CB 64.400 64.400 63.504 0.896 RESID 10 (S): H 11.636 11.636 9.184 2.452 RESID 11 (T): N 115.848 115.848 114.538 1.310 RESID 11 (T): HA 4.770 4.770 4.350 0.420 RESID 11 (T): C 173.700 173.700 174.749 -1.049 RESID 11 (T): CA 60.700 60.700 62.604 -1.904 RESID 11 (T): CB 67.430 67.430 69.684 -2.254 RESID 11 (T): H 9.550 9.550 7.897 1.653 RESID 12 (C): N 109.780 109.780 113.283 -3.503 RESID 12 (C): HA 4.070 4.070 4.649 -0.579 RESID 12 (C): C 176.220 176.220 175.046 1.174 RESID 12 (C): CA 63.600 63.600 59.156 4.444 RESID 12 (C): CB 26.400 26.400 27.750 -1.350 RESID 12 (C): H 7.437 7.437 7.413 0.024 RESID 13 (Y): N 127.830 127.830 122.809 5.021 RESID 13 (Y): HA 4.103 4.103 4.359 -0.256 RESID 13 (Y): C 180.880 180.880 177.623 3.257 RESID 13 (Y): CA 65.100 65.100 59.757 5.343 RESID 13 (Y): CB 36.835 36.835 37.294 -0.459 RESID 13 (Y): H 10.886 10.886 7.504 3.382 RESID 14 (T): N 124.428 124.428 114.026 10.402 RESID 14 (T): HA 4.160 4.160 4.166 -0.006 RESID 14 (T): C 177.760 177.760 176.382 1.378 RESID 14 (T): CA 67.823 67.823 66.408 1.415 RESID 14 (T): CB 68.040 68.040 68.643 -0.603 RESID 14 (T): H 11.405 11.405 7.868 3.537 RESID 15 (E): N 123.050 123.050 123.166 -0.116 RESID 15 (E): HA 2.890 2.890 3.235 -0.345 RESID 15 (E): C 176.392 176.392 178.124 -1.732 RESID 15 (E): CA 59.200 59.200 59.469 -0.269 RESID 15 (E): CB 30.450 30.450 29.384 1.066 RESID 16 (M): N 120.173 120.173 118.279 1.894 RESID 16 (M): HA 4.050 4.050 4.145 -0.095 RESID 16 (M): C 179.940 179.940 178.679 1.261 RESID 16 (M): CA 59.240 59.240 59.242 -0.002 RESID 16 (M): CB 32.970 32.970 32.805 0.165 RESID 16 (M): H 8.469 8.469 8.489 -0.020 RESID 17 (A): N 121.930 121.930 121.551 0.379 RESID 17 (A): HA 3.836 3.836 3.839 -0.003 RESID 17 (A): C 177.900 177.900 178.710 -0.810 RESID 17 (A): CA 55.200 55.200 55.100 0.100 RESID 17 (A): CB 18.000 18.000 18.075 -0.075 RESID 17 (A): H 7.880 7.880 7.742 0.138 RESID 18 (A): N 121.477 121.477 121.434 0.043 RESID 18 (A): HA 3.737 3.737 3.797 -0.060 RESID 18 (A): C 179.380 179.380 179.589 -0.209 RESID 18 (A): CA 55.000 55.000 55.209 -0.209 RESID 18 (A): CB 18.830 18.830 17.733 1.097 RESID 18 (A): H 7.374 7.374 7.850 -0.476 RESID 19 (E): N 116.650 116.650 117.964 -1.314 RESID 19 (E): HA 3.616 3.616 3.847 -0.231 RESID 19 (E): C 178.479 178.479 179.307 -0.828 RESID 19 (E): CA 59.730 59.730 59.493 0.237 RESID 19 (E): CB 29.300 29.300 29.390 -0.090 RESID 20 (K): N 119.470 119.470 119.907 -0.437 RESID 20 (K): HA 4.050 4.050 4.020 0.030 RESID 20 (K): C 179.116 179.116 179.038 0.078 RESID 20 (K): CA 59.830 59.830 59.431 0.400 RESID 20 (K): CB 32.850 32.850 32.428 0.422 RESID 21 (I): N 121.030 121.030 120.829 0.201 RESID 21 (I): HA 3.390 3.390 3.671 -0.281 RESID 21 (I): C 177.580 177.580 178.206 -0.626 RESID 21 (I): CA 65.820 65.820 65.769 0.051 RESID 21 (I): CB 38.348 38.348 37.897 0.451 RESID 21 (I): H 8.100 8.100 8.573 -0.473 RESID 22 (R): N 119.720 119.720 119.407 0.313 RESID 22 (R): HA 3.555 3.555 3.851 -0.296 RESID 22 (R): C 177.320 177.320 178.095 -0.775 RESID 22 (R): CA 59.720 59.720 59.745 -0.025 RESID 22 (R): CB 28.932 28.932 29.759 -0.827 RESID 23 (D): N 118.730 118.730 119.350 -0.620 RESID 23 (D): HA 4.363 4.363 4.418 -0.055 RESID 23 (D): C 178.330 178.330 178.799 -0.469 RESID 23 (D): CA 56.950 56.950 57.315 -0.365 RESID 23 (D): CB 40.240 40.240 40.870 -0.630 RESID 24 (I): N 121.090 121.090 119.568 1.522 RESID 24 (I): HA 3.796 3.796 3.770 0.026 RESID 24 (I): C 178.250 178.250 177.915 0.335 RESID 24 (I): CA 64.150 64.150 64.822 -0.672 RESID 24 (I): CB 38.480 38.480 38.264 0.215 RESID 24 (I): H 7.910 7.910 8.233 -0.323 RESID 25 (I): N 121.406 121.406 117.243 4.163 RESID 25 (I): HA 3.646 3.646 3.870 -0.224 RESID 25 (I): C 176.800 176.800 176.751 0.049 RESID 25 (I): CA 65.700 65.700 63.006 2.694 RESID 25 (I): CB 38.190 38.190 38.971 -0.781 RESID 25 (I): H 8.476 8.476 8.046 0.430 RESID 26 (G): N 108.900 108.900 105.229 3.671 RESID 26 (G): C 173.710 173.710 172.271 1.439 RESID 26 (G): CA 44.330 44.330 44.661 -0.331 RESID 26 (G): H 8.016 8.016 7.794 0.222 RESID 27 (P): HA 4.338 4.338 4.701 -0.363 RESID 27 (P): C 177.200 177.200 177.113 0.087 RESID 27 (P): CA 64.686 64.686 63.517 1.169 RESID 27 (P): CB 32.200 32.200 32.015 0.185 RESID 28 (E): N 116.295 116.295 118.257 -1.962 RESID 28 (E): HA 4.270 4.270 4.193 0.077 RESID 28 (E): C 176.980 176.980 177.230 -0.250 RESID 28 (E): CA 57.740 57.740 58.445 -0.705 RESID 28 (E): CB 28.670 28.670 29.494 -0.824 RESID 29 (L): N 120.250 120.250 111.764 8.486 RESID 29 (L): HA 4.636 4.636 4.689 -0.053 RESID 29 (L): C 175.770 175.770 175.920 -0.150 RESID 29 (L): CA 55.800 55.800 55.497 0.303 RESID 29 (L): CB 45.100 45.100 43.823 1.277 RESID 29 (L): H 7.940 7.940 7.556 0.384 RESID 30 (V): N 118.693 118.693 121.048 -2.355 RESID 30 (V): HA 4.648 4.648 4.904 -0.256 RESID 30 (V): C 174.347 174.347 176.036 -1.689 RESID 30 (V): CA 60.868 60.868 61.383 -0.515 RESID 30 (V): CB 34.580 34.580 32.454 2.126 RESID 30 (V): H 7.434 7.434 7.988 -0.554 RESID 31 (T): N 123.800 123.800 122.039 1.761 RESID 31 (T): HA 4.362 4.362 4.553 -0.191 RESID 31 (T): C 172.964 172.964 173.443 -0.479 RESID 31 (T): CA 61.720 61.720 60.917 0.803 RESID 31 (T): CB 70.485 70.485 70.983 -0.498 RESID 31 (T): H 7.844 7.844 8.262 -0.418 RESID 32 (L): N 127.800 127.800 127.101 0.699 RESID 32 (L): HA 4.684 4.684 4.673 0.011 RESID 32 (L): C 176.600 176.600 176.525 0.075 RESID 32 (L): CA 55.155 55.155 55.191 -0.036 RESID 32 (L): CB 43.850 43.850 42.709 1.141 RESID 32 (L): H 8.660 8.660 8.583 0.077 RESID 33 (H): N 119.670 119.670 120.003 -0.333 RESID 33 (H): HA 4.400 4.400 4.811 -0.411 RESID 33 (H): C 171.667 171.667 173.240 -1.573 RESID 33 (H): CA 55.200 55.200 55.167 0.033 RESID 33 (H): CB 32.200 32.200 31.807 0.393 RESID 33 (H): H 9.060 9.060 8.715 0.345 RESID 34 (N): N 124.068 124.068 123.306 0.762 RESID 34 (N): HA 3.434 3.434 4.170 -0.736 RESID 34 (N): C 178.000 178.000 175.936 2.064 RESID 34 (N): CA 51.429 51.429 52.035 -0.606 RESID 34 (N): CB 38.560 38.560 39.205 -0.645 RESID 34 (N): H 8.780 8.780 8.758 0.022 RESID 35 (L): N 129.040 129.040 126.490 2.550 RESID 35 (L): HA 4.315 4.315 4.207 0.108 RESID 35 (L): C 177.700 177.700 177.845 -0.145 RESID 35 (L): CA 56.480 56.480 56.346 0.134 RESID 35 (L): CB 42.300 42.300 40.801 1.499 RESID 35 (L): H 8.821 8.821 8.333 0.488 RESID 36 (K): N 121.043 121.043 116.723 4.320 RESID 36 (K): HA 3.880 3.880 3.994 -0.114 RESID 36 (K): C 176.230 176.230 177.233 -1.003 RESID 36 (K): CA 59.420 59.420 58.574 0.846 RESID 36 (K): CB 33.270 33.270 32.545 0.725 RESID 37 (D): N 114.965 114.965 118.062 -3.097 RESID 37 (D): HA 4.777 4.777 4.793 -0.016 RESID 37 (D): C 175.440 175.440 175.961 -0.521 RESID 37 (D): CA 54.711 54.711 54.487 0.224 RESID 37 (D): CB 44.700 44.700 43.553 1.147 RESID 38 (D): N 121.650 121.650 121.756 -0.106 RESID 38 (D): HA 4.870 4.870 4.880 -0.010 RESID 38 (D): C 174.852 174.852 176.016 -1.164 RESID 38 (D): CA 53.080 53.080 54.624 -1.544 RESID 38 (D): CB 42.110 42.110 42.289 -0.179 RESID 39 (S): N 115.207 115.207 118.024 -2.817 RESID 39 (S): HA 4.585 4.585 4.680 -0.095 RESID 39 (S): C 175.040 175.040 174.387 0.653 RESID 39 (S): CA 54.960 54.960 56.398 -1.438 RESID 39 (S): CB 64.720 64.720 63.606 1.114 RESID 39 (S): H 8.351 8.351 8.591 -0.240 RESID 40 (P): HA 4.005 4.005 4.249 -0.244 RESID 40 (P): C 176.730 176.730 177.867 -1.137 RESID 40 (P): CA 63.900 63.900 64.171 -0.271 RESID 40 (P): CB 31.400 31.400 31.816 -0.416 RESID 41 (K): N 121.150 121.150 119.711 1.439 RESID 41 (K): HA 3.912 3.912 3.994 -0.082 RESID 41 (K): C 179.600 179.600 178.489 1.111 RESID 41 (K): CA 58.200 58.200 59.473 -1.273 RESID 41 (K): CB 32.000 32.000 31.617 0.383 RESID 42 (L): N 118.103 118.103 116.076 2.027 RESID 42 (L): HA 4.037 4.037 4.208 -0.171 RESID 42 (L): C 178.760 178.760 178.756 0.004 RESID 42 (L): CA 57.180 57.180 57.229 -0.049 RESID 42 (L): CB 41.973 41.973 40.495 1.478 RESID 42 (L): H 7.600 7.600 7.527 0.073 RESID 43 (M): N 118.917 118.917 117.168 1.749 RESID 43 (M): HA 3.750 3.750 4.437 -0.687 RESID 43 (M): C 177.680 177.680 177.031 0.649 RESID 43 (M): CA 59.730 59.730 58.039 1.691 RESID 43 (M): CB 32.700 32.700 31.789 0.911 RESID 43 (M): H 8.202 8.202 8.007 0.195 RESID 44 (E): N 110.924 110.924 118.321 -7.397 RESID 44 (E): HA 3.740 3.740 4.321 -0.581 RESID 44 (E): C 178.130 178.130 178.872 -0.742 RESID 44 (E): CA 59.400 59.400 58.316 1.084 RESID 44 (E): CB 29.550 29.550 29.987 -0.437 RESID 45 (Q): N 115.756 115.756 118.477 -2.721 RESID 45 (Q): HA 4.183 4.183 4.044 0.139 RESID 45 (Q): C 175.414 175.414 177.294 -1.880 RESID 45 (Q): CA 56.180 56.180 57.591 -1.411 RESID 45 (Q): CB 28.600 28.600 29.083 -0.483 RESID 45 (Q): H 7.516 7.516 7.528 -0.012 RESID 46 (Y): N 117.860 117.860 118.910 -1.050 RESID 46 (Y): HA 4.663 4.663 4.292 0.371 RESID 46 (Y): C 175.500 175.500 176.649 -1.149 RESID 46 (Y): CA 58.486 58.486 59.387 -0.901 RESID 46 (Y): CB 41.470 41.470 38.489 2.981 RESID 46 (Y): H 6.996 6.996 7.278 -0.282 RESID 47 (D): N 121.683 121.683 120.581 1.102 RESID 47 (D): HA 4.700 4.700 4.588 0.112 RESID 47 (D): C 175.610 175.610 175.468 0.142 RESID 47 (D): CA 56.700 56.700 57.120 -0.420 RESID 47 (D): CB 43.000 43.000 41.712 1.288 RESID 48 (V): N 118.628 118.628 115.795 2.833 RESID 48 (V): HA 5.034 5.034 4.696 0.338 RESID 48 (V): C 174.190 174.190 173.977 0.213 RESID 48 (V): CA 60.190 60.190 61.445 -1.255 RESID 48 (V): CB 36.100 36.100 36.320 -0.220 RESID 48 (V): H 7.628 7.628 7.311 0.317 RESID 49 (L): N 128.190 128.190 122.136 6.054 RESID 49 (L): HA 5.603 5.603 5.367 0.236 RESID 49 (L): C 174.880 174.880 175.491 -0.611 RESID 49 (L): CA 52.240 52.240 53.574 -1.334 RESID 49 (L): CB 45.340 45.340 46.243 -0.903 RESID 49 (L): H 9.407 9.407 8.943 0.464 RESID 50 (I): N 124.550 124.550 120.461 4.089 RESID 50 (I): HA 5.700 5.700 5.134 0.566 RESID 50 (I): C 175.300 175.300 174.611 0.689 RESID 50 (I): CA 59.864 59.864 60.869 -1.005 RESID 50 (I): CB 40.250 40.250 41.095 -0.845 RESID 50 (I): H 9.238 9.238 9.166 0.072 RESID 51 (L): N 127.460 127.460 128.228 -0.768 RESID 51 (L): HA 6.185 6.185 5.889 0.296 RESID 51 (L): C 174.544 174.544 175.912 -1.368 RESID 51 (L): CA 52.820 52.820 53.479 -0.659 RESID 51 (L): CB 43.637 43.637 46.198 -2.561 RESID 51 (L): H 9.228 9.228 9.157 0.071 RESID 52 (G): N 107.760 107.760 111.055 -3.295 RESID 52 (G): C 174.710 174.710 172.371 2.339 RESID 52 (G): CA 43.870 43.870 44.045 -0.175 RESID 52 (G): H 8.860 8.860 8.970 -0.110 RESID 53 (I): N 123.890 123.890 120.084 3.806 RESID 53 (I): HA 5.270 5.270 4.843 0.427 RESID 53 (I): C 172.630 172.630 173.245 -0.615 RESID 53 (I): CA 56.680 56.680 56.595 0.085 RESID 53 (I): CB 44.160 44.160 40.348 3.812 RESID 53 (I): H 8.458 8.458 7.890 0.568 RESID 54 (P): HA 5.388 5.388 4.537 0.851 RESID 54 (P): C 175.000 175.000 176.216 -1.216 RESID 54 (P): CA 61.600 61.600 62.222 -0.622 RESID 54 (P): CB 32.300 32.300 32.961 -0.660 RESID 55 (T): N 112.754 112.754 116.923 -4.169 RESID 55 (T): HA 4.452 4.452 4.906 -0.454 RESID 55 (T): C 172.480 172.480 174.244 -1.764 RESID 55 (T): CA 62.350 62.350 61.923 0.427 RESID 55 (T): CB 70.230 70.230 68.913 1.317 RESID 55 (T): H 6.523 6.523 7.720 -1.197 RESID 56 (W): N 130.044 130.044 127.062 2.982 RESID 56 (W): HA 2.715 2.715 4.432 -1.717 RESID 56 (W): C 172.890 172.890 176.138 -3.248 RESID 56 (W): CA 56.650 56.650 57.142 -0.492 RESID 56 (W): CB 33.000 33.000 30.153 2.847 RESID 56 (W): H 8.450 8.450 8.471 -0.021 RESID 57 (D): N 115.275 115.275 121.513 -6.238 RESID 57 (D): HA 4.352 4.352 3.840 0.512 RESID 57 (D): C 173.660 173.660 174.890 -1.230 RESID 57 (D): CA 56.230 56.230 55.211 1.019 RESID 57 (D): CB 40.170 40.170 39.735 0.435 RESID 58 (F): N 112.840 112.840 118.178 -5.338 RESID 58 (F): HA 3.324 3.324 3.788 -0.464 RESID 58 (F): C 175.730 175.730 176.141 -0.411 RESID 58 (F): CA 58.823 58.823 57.565 1.258 RESID 58 (F): CB 34.754 34.754 36.483 -1.729 RESID 58 (F): H 7.640 7.640 7.955 -0.315 RESID 59 (G): N 104.940 104.940 105.981 -1.041 RESID 59 (G): C 173.750 173.750 174.479 -0.729 RESID 59 (G): CA 46.290 46.290 45.124 1.166 RESID 59 (G): H 8.024 8.024 8.829 -0.805 RESID 60 (E): N 120.045 120.045 119.515 0.530 RESID 60 (E): HA 4.413 4.413 4.474 -0.061 RESID 60 (E): C 176.050 176.050 175.903 0.147 RESID 60 (E): CA 54.620 54.620 55.716 -1.096 RESID 60 (E): CB 30.610 30.610 31.216 -0.606 RESID 61 (I): N 120.790 120.790 120.447 0.343 RESID 61 (I): HA 3.467 3.467 4.213 -0.746 RESID 61 (I): C 175.130 175.130 176.144 -1.014 RESID 61 (I): CA 61.547 61.547 60.749 0.798 RESID 61 (I): CB 38.850 38.850 39.241 -0.391 RESID 61 (I): H 8.200 8.200 8.345 -0.145 RESID 62 (Q): N 124.520 124.520 124.782 -0.262 RESID 62 (Q): HA 3.956 3.956 4.148 -0.192 RESID 62 (Q): C 177.160 177.160 176.999 0.161 RESID 62 (Q): CA 57.610 57.610 55.696 1.914 RESID 62 (Q): CB 27.650 27.650 30.208 -2.558 RESID 62 (Q): H 5.667 5.667 8.860 -3.193 RESID 63 (E): N 124.570 124.570 126.237 -1.667 RESID 63 (E): HA 3.986 3.986 4.137 -0.151 RESID 63 (E): C 177.300 177.300 177.219 0.081 RESID 63 (E): CA 60.720 60.720 59.092 1.628 RESID 63 (E): CB 30.120 30.120 29.104 1.016 RESID 64 (D): N 119.060 119.060 119.595 -0.535 RESID 64 (D): HA 4.620 4.620 4.381 0.239 RESID 64 (D): C 179.180 179.180 177.047 2.133 RESID 64 (D): CA 57.950 57.950 56.183 1.767 RESID 64 (D): CB 40.950 40.950 39.880 1.070 RESID 65 (W): N 121.070 121.070 121.382 -0.312 RESID 65 (W): HA 4.340 4.340 4.612 -0.272 RESID 65 (W): C 178.970 178.970 178.703 0.267 RESID 65 (W): CA 60.820 60.820 59.876 0.944 RESID 65 (W): CB 30.400 30.400 30.585 -0.185 RESID 65 (W): H 7.350 7.350 7.864 -0.514 RESID 66 (E): N 120.900 120.900 118.969 1.931 RESID 66 (E): HA 3.840 3.840 3.885 -0.045 RESID 66 (E): C 178.750 178.750 179.113 -0.363 RESID 66 (E): CA 60.000 60.000 59.489 0.511 RESID 66 (E): CB 28.860 28.860 29.272 -0.412 RESID 67 (A): N 119.130 119.130 119.940 -0.810 RESID 67 (A): HA 4.253 4.253 4.241 0.012 RESID 67 (A): C 179.410 179.410 179.227 0.183 RESID 67 (A): CA 54.580 54.580 54.813 -0.233 RESID 67 (A): CB 18.810 18.810 18.906 -0.096 RESID 67 (A): H 7.640 7.640 8.141 -0.501 RESID 68 (V): N 106.845 106.845 112.271 -5.426 RESID 68 (V): HA 4.810 4.810 4.441 0.369 RESID 68 (V): C 176.750 176.750 176.942 -0.192 RESID 68 (V): CA 59.610 59.610 62.839 -3.229 RESID 68 (V): CB 32.620 32.620 32.320 0.300 RESID 68 (V): H 7.219 7.219 7.531 -0.312 RESID 69 (W): N 127.630 127.630 124.076 3.554 RESID 69 (W): HA 4.238 4.238 4.253 -0.015 RESID 69 (W): C 178.670 178.670 177.032 1.638 RESID 69 (W): CA 61.220 61.220 62.768 -1.548 RESID 69 (W): CB 31.630 31.630 29.837 1.792 RESID 69 (W): H 7.832 7.832 8.557 -0.725 RESID 70 (D): N 114.544 114.544 118.336 -3.792 RESID 70 (D): HA 4.522 4.522 4.466 0.056 RESID 70 (D): C 178.670 178.670 178.994 -0.324 RESID 70 (D): CA 56.000 56.000 57.286 -1.286 RESID 70 (D): CB 39.850 39.850 40.977 -1.127 RESID 71 (Q): N 120.040 120.040 119.555 0.485 RESID 71 (Q): HA 4.184 4.184 4.121 0.063 RESID 71 (Q): C 178.910 178.910 178.816 0.094 RESID 71 (Q): CA 57.610 57.610 58.356 -0.746 RESID 71 (Q): CB 29.100 29.100 28.840 0.261 RESID 71 (Q): H 7.995 7.995 7.696 0.299 RESID 72 (L): N 117.400 117.400 118.315 -0.915 RESID 72 (L): HA 3.813 3.813 3.975 -0.162 RESID 72 (L): C 178.650 178.650 178.163 0.487 RESID 72 (L): CA 57.200 57.200 57.032 0.168 RESID 72 (L): CB 41.410 41.410 41.341 0.069 RESID 72 (L): H 7.450 7.450 7.934 -0.484 RESID 73 (D): N 115.750 115.750 117.770 -2.020 RESID 73 (D): HA 4.168 4.168 4.400 -0.232 RESID 73 (D): C 177.560 177.560 177.349 0.211 RESID 73 (D): CA 57.400 57.400 56.431 0.969 RESID 73 (D): CB 40.100 40.100 41.512 -1.412 RESID 74 (D): N 117.223 117.223 119.700 -2.477 RESID 74 (D): HA 4.703 4.703 4.554 0.149 RESID 74 (D): C 176.388 176.388 177.171 -0.783 RESID 74 (D): CA 54.500 54.500 55.291 -0.791 RESID 74 (D): CB 41.700 41.700 41.531 0.169 RESID 75 (L): N 118.316 118.316 119.443 -1.127 RESID 75 (L): HA 4.285 4.285 4.410 -0.125 RESID 75 (L): C 176.820 176.820 175.863 0.957 RESID 75 (L): CA 54.400 54.400 54.463 -0.063 RESID 75 (L): CB 43.280 43.280 42.379 0.901 RESID 75 (L): H 6.960 6.960 7.364 -0.404 RESID 76 (N): N 123.045 123.045 118.285 4.760 RESID 76 (N): HA 4.890 4.890 5.063 -0.173 RESID 76 (N): C 174.950 174.950 174.999 -0.049 RESID 76 (N): CA 52.050 52.050 52.526 -0.477 RESID 76 (N): CB 37.500 37.500 38.824 -1.324 RESID 76 (N): H 9.890 9.890 8.744 1.146 RESID 77 (L): N 123.494 123.494 122.575 0.919 RESID 77 (L): HA 4.370 4.370 4.530 -0.160 RESID 77 (L): C 175.040 175.040 175.933 -0.893 RESID 77 (L): CA 52.250 52.250 53.526 -1.276 RESID 77 (L): CB 42.900 42.900 42.567 0.333 RESID 77 (L): H 8.730 8.730 7.749 0.981 RESID 78 (E): N 120.870 120.870 120.969 -0.099 RESID 78 (E): HA 3.900 3.900 4.461 -0.561 RESID 78 (E): C 178.660 178.660 177.802 0.858 RESID 78 (E): CA 58.760 58.760 57.110 1.650 RESID 78 (E): CB 29.400 29.400 28.231 1.169 RESID 79 (G): N 113.240 113.240 114.038 -0.798 RESID 79 (G): C 174.460 174.460 173.698 0.762 RESID 79 (G): CA 45.430 45.430 45.405 0.025 RESID 79 (G): H 8.474 8.474 8.652 -0.178 RESID 80 (K): N 120.295 120.295 117.407 2.888 RESID 80 (K): HA 4.358 4.358 4.754 -0.396 RESID 80 (K): C 175.360 175.360 175.215 0.145 RESID 80 (K): CA 56.970 56.970 54.090 2.880 RESID 80 (K): CB 33.200 33.200 35.783 -2.583 RESID 81 (I): N 122.400 122.400 121.056 1.344 RESID 81 (I): HA 4.793 4.793 4.733 0.060 RESID 81 (I): C 174.760 174.760 175.401 -0.641 RESID 81 (I): CA 59.830 59.830 61.322 -1.492 RESID 81 (I): CB 38.700 38.700 39.207 -0.507 RESID 81 (I): H 7.400 7.400 7.908 -0.508 RESID 82 (V): N 127.840 127.840 125.177 2.663 RESID 82 (V): HA 5.262 5.262 4.986 0.276 RESID 82 (V): C 172.724 172.724 174.367 -1.643 RESID 82 (V): CA 60.410 60.410 60.674 -0.264 RESID 82 (V): CB 35.400 35.400 35.317 0.083 RESID 82 (V): H 8.790 8.790 8.773 0.017 RESID 83 (A): N 131.347 131.347 129.899 1.448 RESID 83 (A): HA 5.382 5.382 5.355 0.027 RESID 83 (A): C 175.750 175.750 176.300 -0.550 RESID 83 (A): CA 49.870 49.870 50.068 -0.198 RESID 83 (A): CB 23.450 23.450 20.939 2.511 RESID 83 (A): H 9.300 9.300 8.957 0.343 RESID 84 (L): N 124.200 124.200 126.431 -2.231 RESID 84 (L): HA 5.520 5.520 5.652 -0.132 RESID 84 (L): C 175.760 175.760 176.860 -1.100 RESID 84 (L): CA 53.500 53.500 53.864 -0.364 RESID 84 (L): CB 44.900 44.900 43.448 1.452 RESID 84 (L): H 10.287 10.287 9.053 1.234 RESID 85 (Y): N 115.912 115.912 119.338 -3.426 RESID 85 (Y): HA 4.960 4.960 5.345 -0.385 RESID 85 (Y): C 172.372 172.372 173.875 -1.503 RESID 85 (Y): CA 56.100 56.100 55.130 0.970 RESID 85 (Y): CB 43.030 43.030 41.640 1.390 RESID 85 (Y): H 9.257 9.257 8.947 0.310 RESID 86 (G): N 107.800 107.800 105.941 1.859 RESID 86 (G): C 170.330 170.330 171.490 -1.160 RESID 86 (G): CA 44.370 44.370 44.982 -0.612 RESID 86 (G): H 9.027 9.027 8.714 0.313 RESID 87 (L): N 123.458 123.458 118.836 4.622 RESID 87 (L): HA 5.465 5.465 5.234 0.231 RESID 87 (L): C 178.100 178.100 175.896 2.204 RESID 87 (L): CA 53.590 53.590 53.081 0.509 RESID 87 (L): CB 45.340 45.340 45.556 -0.216 RESID 87 (L): H 6.580 6.580 7.774 -1.194 RESID 88 (G): N 108.966 108.966 108.093 0.873 RESID 88 (G): C 172.820 172.820 171.712 1.108 RESID 88 (G): CA 46.660 46.660 45.278 1.382 RESID 88 (G): H 8.070 8.070 8.497 -0.427 RESID 89 (D): N 121.150 121.150 117.610 3.540 RESID 89 (D): HA 5.246 5.246 5.337 -0.091 RESID 89 (D): C 176.220 176.220 176.552 -0.332 RESID 89 (D): CA 52.470 52.470 53.241 -0.771 RESID 89 (D): CB 42.480 42.480 43.951 -1.471 RESID 90 (Q): N 123.970 123.970 124.626 -0.656 RESID 90 (Q): HA 3.488 3.488 4.116 -0.628 RESID 90 (Q): C 173.646 173.646 176.484 -2.838 RESID 90 (Q): CA 58.310 58.310 57.046 1.264 RESID 90 (Q): CB 28.210 28.210 28.499 -0.289 RESID 90 (Q): H 8.623 8.623 8.626 -0.003 RESID 91 (L): N 118.017 118.017 120.259 -2.242 RESID 91 (L): HA 4.375 4.375 4.027 0.348 RESID 91 (L): C 180.160 180.160 178.507 1.653 RESID 91 (L): CA 56.060 56.060 56.908 -0.848 RESID 91 (L): CB 41.550 41.550 41.919 -0.369 RESID 91 (L): H 7.046 7.046 8.642 -1.596 RESID 92 (G): N 110.028 110.028 103.343 6.685 RESID 92 (G): C 174.912 174.912 174.656 0.256 RESID 92 (G): CA 46.180 46.180 45.067 1.113 RESID 92 (G): H 9.238 9.238 8.767 0.471 RESID 93 (Y): N 115.910 115.910 119.437 -3.527 RESID 93 (Y): HA 5.009 5.009 5.383 -0.374 RESID 93 (Y): C 176.850 176.850 176.924 -0.074 RESID 93 (Y): CA 56.730 56.730 56.358 0.372 RESID 93 (Y): CB 38.130 38.130 38.578 -0.448 RESID 93 (Y): H 6.962 6.962 7.711 -0.749 RESID 94 (G): N 111.630 111.630 110.394 1.236 RESID 94 (G): C 177.777 177.777 175.336 2.441 RESID 94 (G): CA 50.030 50.030 47.781 2.249 RESID 94 (G): H 7.835 7.835 8.238 -0.403 RESID 95 (E): N 122.450 122.450 119.027 3.423 RESID 95 (E): HA 3.918 3.918 3.910 0.008 RESID 95 (E): C 175.300 175.300 176.476 -1.176 RESID 95 (E): CA 58.100 58.100 58.165 -0.065 RESID 95 (E): CB 27.511 27.511 28.178 -0.667 RESID 96 (W): N 118.790 118.790 116.315 2.475 RESID 96 (W): HA 5.444 5.444 4.894 0.550 RESID 96 (W): C 179.280 179.280 176.030 3.250 RESID 96 (W): CA 57.015 57.015 55.879 1.136 RESID 96 (W): CB 30.020 30.020 30.264 -0.244 RESID 96 (W): H 8.070 8.070 7.886 0.184 RESID 97 (F): N 128.067 128.067 124.001 4.066 RESID 97 (F): HA 5.305 5.305 4.315 0.990 RESID 97 (F): C 173.227 173.227 176.032 -2.805 RESID 97 (F): CA 56.720 56.720 59.937 -3.217 RESID 97 (F): CB 39.940 39.940 39.460 0.480 RESID 97 (F): H 7.165 7.165 8.275 -1.110 RESID 98 (L): N 114.306 114.306 122.998 -8.692 RESID 98 (L): HA 3.490 3.490 3.688 -0.198 RESID 98 (L): C 179.365 179.365 177.767 1.598 RESID 98 (L): CA 55.460 55.460 55.739 -0.279 RESID 98 (L): CB 38.230 38.230 38.995 -0.765 RESID 98 (L): H 7.453 7.453 8.485 -1.032 RESID 99 (D): N 122.354 122.354 120.469 1.885 RESID 99 (D): HA 3.933 3.933 4.343 -0.410 RESID 99 (D): C 178.800 178.800 177.167 1.633 RESID 99 (D): CA 59.180 59.180 57.747 1.433 RESID 99 (D): CB 40.430 40.430 41.390 -0.960 RESID 100 (A): N 118.568 118.568 121.971 -3.403 RESID 100 (A): HA 3.840 3.840 4.088 -0.248 RESID 100 (A): C 178.500 178.500 179.327 -0.827 RESID 100 (A): CA 54.916 54.916 54.955 -0.039 RESID 100 (A): CB 19.660 19.660 18.361 1.299 RESID 100 (A): H 8.682 8.682 7.656 1.026 RESID 101 (L): N 118.815 118.815 120.757 -1.942 RESID 101 (L): HA 3.680 3.680 3.994 -0.314 RESID 101 (L): C 178.930 178.930 178.881 0.049 RESID 101 (L): CA 57.700 57.700 57.800 -0.100 RESID 101 (L): CB 42.400 42.400 41.562 0.838 RESID 101 (L): H 6.637 6.637 7.471 -0.834 RESID 102 (G): N 103.700 103.700 106.555 -2.855 RESID 102 (G): C 175.530 175.530 176.123 -0.593 RESID 102 (G): CA 48.000 48.000 47.303 0.697 RESID 102 (G): H 7.330 7.330 8.027 -0.697 RESID 103 (M): N 120.330 120.330 121.748 -1.418 RESID 103 (M): HA 4.254 4.254 4.245 0.009 RESID 103 (M): C 179.688 179.688 178.638 1.050 RESID 103 (M): CA 59.615 59.615 59.641 -0.026 RESID 103 (M): CB 33.290 33.290 32.640 0.650 RESID 103 (M): H 8.407 8.407 8.184 0.223 RESID 104 (L): N 123.450 123.450 119.856 3.594 RESID 104 (L): HA 4.196 4.196 3.693 0.503 RESID 104 (L): C 177.620 177.620 178.759 -1.139 RESID 104 (L): CA 57.970 57.970 57.968 0.002 RESID 104 (L): CB 41.300 41.300 41.292 0.008 RESID 104 (L): H 8.330 8.330 8.736 -0.406 RESID 105 (H): N 119.040 119.040 119.276 -0.236 RESID 105 (H): HA 3.877 3.877 4.105 -0.228 RESID 105 (H): C 177.100 177.100 177.042 0.058 RESID 105 (H): CA 60.970 60.970 60.826 0.144 RESID 105 (H): CB 28.593 28.593 29.878 -1.285 RESID 105 (H): H 8.050 8.050 8.525 -0.475 RESID 106 (D): N 119.950 119.950 119.207 0.743 RESID 106 (D): HA 4.330 4.330 4.390 -0.060 RESID 106 (D): C 179.300 179.300 178.416 0.884 RESID 106 (D): CA 57.810 57.810 57.307 0.503 RESID 106 (D): CB 40.400 40.400 41.162 -0.762 RESID 107 (K): N 122.060 122.060 120.035 2.025 RESID 107 (K): HA 4.133 4.133 4.057 0.076 RESID 107 (K): C 178.100 178.100 179.441 -1.341 RESID 107 (K): CA 58.200 58.200 58.707 -0.507 RESID 107 (K): CB 32.360 32.360 32.158 0.202 RESID 108 (L): N 115.610 115.610 117.906 -2.296 RESID 108 (L): HA 4.068 4.068 4.125 -0.057 RESID 108 (L): C 178.866 178.866 178.232 0.634 RESID 108 (L): CA 55.954 55.954 56.839 -0.885 RESID 108 (L): CB 42.160 42.160 41.520 0.640 RESID 108 (L): H 7.828 7.828 8.465 -0.637 RESID 109 (S): N 116.362 116.362 114.954 1.408 RESID 109 (S): HA 4.299 4.299 4.305 -0.006 RESID 109 (S): C 175.660 175.660 176.852 -1.192 RESID 109 (S): CA 62.350 62.350 61.444 0.906 RESID 109 (S): CB 62.815 62.815 63.126 -0.311 RESID 109 (S): H 8.278 8.278 8.582 -0.304 RESID 110 (T): N 110.230 110.230 115.770 -5.540 RESID 110 (T): HA 4.615 4.615 4.248 0.367 RESID 110 (T): C 175.990 175.990 175.189 0.801 RESID 110 (T): CA 62.090 62.090 63.942 -1.852 RESID 110 (T): CB 68.800 68.800 68.903 -0.103 RESID 110 (T): H 7.211 7.211 7.839 -0.628 RESID 111 (K): N 119.900 119.900 118.402 1.498 RESID 111 (K): HA 4.512 4.512 4.405 0.107 RESID 111 (K): C 176.916 176.916 176.775 0.141 RESID 111 (K): CA 55.654 55.654 55.400 0.254 RESID 111 (K): CB 30.843 30.843 31.723 -0.880 RESID 112 (G): N 107.910 107.910 108.081 -0.171 RESID 112 (G): C 176.250 176.250 174.082 2.168 RESID 112 (G): CA 47.040 47.040 45.690 1.350 RESID 112 (G): H 8.366 8.366 7.566 0.800 RESID 113 (V): N 113.530 113.530 114.352 -0.822 RESID 113 (V): HA 4.474 4.474 4.424 0.050 RESID 113 (V): C 174.630 174.630 174.791 -0.161 RESID 113 (V): CA 59.450 59.450 60.597 -1.147 RESID 113 (V): CB 32.550 32.550 32.843 -0.293 RESID 113 (V): H 6.903 6.903 6.929 -0.026 RESID 114 (K): N 123.020 123.020 119.597 3.423 RESID 114 (K): HA 4.505 4.505 4.577 -0.072 RESID 114 (K): C 175.000 175.000 174.722 0.278 RESID 114 (K): CA 54.200 54.200 54.695 -0.495 RESID 114 (K): CB 33.340 33.340 34.591 -1.251 RESID 115 (F): N 123.290 123.290 120.733 2.557 RESID 115 (F): HA 5.713 5.713 5.756 -0.043 RESID 115 (F): C 177.605 177.605 176.412 1.193 RESID 115 (F): CA 58.610 58.610 56.802 1.808 RESID 115 (F): CB 41.000 41.000 41.886 -0.886 RESID 115 (F): H 8.494 8.494 8.539 -0.045 RESID 116 (V): N 115.790 115.790 115.452 0.338 RESID 116 (V): HA 4.492 4.492 4.238 0.254 RESID 116 (V): C 175.414 175.414 175.855 -0.441 RESID 116 (V): CA 58.986 58.986 59.488 -0.502 RESID 116 (V): CB 34.100 34.100 34.515 -0.415 RESID 116 (V): H 8.889 8.889 8.500 0.389 RESID 117 (G): N 108.300 108.300 107.964 0.336 RESID 117 (G): C 176.180 176.180 174.670 1.510 RESID 117 (G): CA 47.800 47.800 45.494 2.306 RESID 117 (G): H 9.810 9.810 8.585 1.225 RESID 118 (Y): N 120.050 120.050 119.397 0.653 RESID 118 (Y): HA 4.954 4.954 4.825 0.129 RESID 118 (Y): C 177.450 177.450 175.937 1.513 RESID 118 (Y): CA 56.240 56.240 57.304 -1.064 RESID 118 (Y): CB 36.110 36.110 39.341 -3.231 RESID 118 (Y): H 8.592 8.592 7.442 1.150 RESID 119 (W): N 125.500 125.500 121.259 4.241 RESID 119 (W): HA 6.028 6.028 5.128 0.900 RESID 119 (W): C 173.090 173.090 174.178 -1.088 RESID 119 (W): CA 53.900 53.900 54.366 -0.466 RESID 119 (W): CB 36.250 36.250 33.019 3.231 RESID 119 (W): H 7.926 7.926 8.213 -0.287 RESID 120 (P): HA 4.810 4.810 4.679 0.131 RESID 120 (P): CA 63.680 63.680 62.729 0.951 RESID 120 (P): CB 32.250 32.250 32.180 0.070 RESID 121 (T): N 109.114 109.114 112.414 -3.300 RESID 121 (T): HA 4.142 4.142 3.468 0.674 RESID 121 (T): C 176.300 176.300 175.085 1.215 RESID 121 (T): CA 61.230 61.230 62.910 -1.680 RESID 121 (T): CB 69.890 69.890 68.577 1.313 RESID 121 (T): H 7.356 7.356 8.273 -0.917 RESID 122 (E): N 123.980 123.980 122.776 1.204 RESID 122 (E): HA 4.238 4.238 4.149 0.089 RESID 122 (E): C 177.830 177.830 177.932 -0.102 RESID 122 (E): CA 58.230 58.230 58.384 -0.154 RESID 122 (E): CB 29.770 29.770 29.840 -0.070 RESID 123 (G): N 114.570 114.570 112.012 2.558 RESID 123 (G): C 173.700 173.700 174.258 -0.558 RESID 123 (G): CA 45.400 45.400 45.482 -0.082 RESID 123 (G): H 9.181 9.181 8.711 0.470 RESID 124 (Y): N 118.923 118.923 121.608 -2.685 RESID 124 (Y): HA 5.310 5.310 4.707 0.603 RESID 124 (Y): C 175.680 175.680 175.105 0.575 RESID 124 (Y): CA 56.470 56.470 57.231 -0.761 RESID 124 (Y): CB 41.000 41.000 40.723 0.277 RESID 124 (Y): H 7.877 7.877 7.854 0.023 RESID 125 (E): N 124.890 124.890 121.369 3.521 RESID 125 (E): HA 4.700 4.700 4.697 0.003 RESID 125 (E): C 172.880 172.880 174.971 -2.091 RESID 125 (E): CA 55.430 55.430 55.343 0.087 RESID 125 (E): CB 31.420 31.420 30.976 0.444 RESID 126 (F): N 119.166 119.166 119.427 -0.261 RESID 126 (F): HA 4.809 4.809 4.617 0.192 RESID 126 (F): C 173.750 173.750 174.930 -1.180 RESID 126 (F): CA 56.790 56.790 58.681 -1.891 RESID 126 (F): CB 40.050 40.050 39.537 0.513 RESID 126 (F): H 7.716 7.716 8.314 -0.598 RESID 127 (T): N 106.800 106.800 112.919 -6.119 RESID 127 (T): HA 4.400 4.400 3.336 1.064 RESID 127 (T): C 175.300 175.300 174.013 1.287 RESID 127 (T): CA 61.100 61.100 62.956 -1.857 RESID 127 (T): CB 70.600 70.600 67.939 2.661 RESID 127 (T): H 7.220 7.220 6.575 0.645 RESID 128 (S): N 118.360 118.360 115.560 2.800 RESID 128 (S): HA 4.680 4.680 4.679 0.001 RESID 128 (S): C 175.720 175.720 173.612 2.108 RESID 128 (S): CA 56.250 56.250 56.624 -0.374 RESID 128 (S): CB 65.635 65.635 64.519 1.117 RESID 128 (S): H 7.411 7.411 7.897 -0.486 RESID 129 (P): HA 4.775 4.775 4.601 0.174 RESID 129 (P): CA 62.500 62.500 64.154 -1.654 RESID 129 (P): CB 32.400 32.400 32.337 0.063 RESID 130 (K): N 122.014 122.014 119.127 2.887 RESID 130 (K): HA 4.233 4.233 4.466 -0.233 RESID 130 (K): CA 61.700 61.700 58.050 3.650 RESID 130 (K): CB 30.570 30.570 30.361 0.209 RESID 131 (P): HA 4.518 4.518 4.546 -0.028 RESID 131 (P): C 174.000 174.000 175.100 -1.100 RESID 131 (P): CA 64.700 64.700 62.755 1.945 RESID 131 (P): CB 31.200 31.200 29.977 1.223 RESID 132 (V): N 113.260 113.260 116.109 -2.849 RESID 132 (V): HA 5.200 5.200 4.894 0.306 RESID 132 (V): C 175.210 175.210 174.816 0.394 RESID 132 (V): CA 59.620 59.620 60.117 -0.497 RESID 132 (V): CB 34.980 34.980 36.091 -1.111 RESID 132 (V): H 6.697 6.697 7.539 -0.842 RESID 133 (I): N 119.940 119.940 117.832 2.108 RESID 133 (I): HA 4.380 4.380 4.462 -0.082 RESID 133 (I): C 175.440 175.440 175.207 0.233 RESID 133 (I): CA 60.450 60.450 58.956 1.494 RESID 133 (I): CB 42.100 42.100 39.922 2.178 RESID 133 (I): H 8.756 8.756 8.608 0.148 RESID 134 (A): N 122.632 122.632 123.903 -1.271 RESID 134 (A): HA 3.960 3.960 3.903 0.057 RESID 134 (A): C 178.312 178.312 177.226 1.086 RESID 134 (A): CA 53.080 53.080 54.594 -1.514 RESID 134 (A): CB 16.836 16.836 17.212 -0.376 RESID 134 (A): H 8.523 8.523 8.456 0.067 RESID 135 (D): N 117.366 117.366 122.677 -5.311 RESID 135 (D): HA 4.252 4.252 4.666 -0.414 RESID 135 (D): C 176.387 176.387 176.645 -0.258 RESID 135 (D): CA 55.210 55.210 53.360 1.850 RESID 135 (D): CB 39.700 39.700 41.216 -1.516 RESID 136 (G): N 104.310 104.310 108.062 -3.752 RESID 136 (G): C 174.922 174.922 174.961 -0.039 RESID 136 (G): CA 45.100 45.100 45.400 -0.300 RESID 136 (G): H 7.610 7.610 8.334 -0.724 RESID 137 (Q): N 118.784 118.784 117.786 0.998 RESID 137 (Q): HA 4.055 4.055 4.446 -0.391 RESID 137 (Q): C 176.390 176.390 175.441 0.949 RESID 137 (Q): CA 57.640 57.640 55.797 1.843 RESID 137 (Q): CB 30.230 30.230 30.241 -0.011 RESID 137 (Q): H 7.870 7.870 7.908 -0.038 RESID 138 (L): N 118.040 118.040 115.826 2.214 RESID 138 (L): HA 4.987 4.987 5.034 -0.047 RESID 138 (L): C 175.913 175.913 175.044 0.869 RESID 138 (L): CA 53.600 53.600 53.191 0.409 RESID 138 (L): CB 46.400 46.400 44.956 1.444 RESID 138 (L): H 7.356 7.356 7.173 0.183 RESID 139 (F): N 119.060 119.060 119.533 -0.473 RESID 139 (F): HA 5.310 5.310 4.948 0.362 RESID 139 (F): C 178.780 178.780 177.555 1.225 RESID 139 (F): CA 56.850 56.850 56.939 -0.089 RESID 139 (F): CB 43.460 43.460 39.986 3.474 RESID 139 (F): H 10.094 10.094 8.902 1.192 RESID 140 (V): N 109.690 109.690 116.150 -6.460 RESID 140 (V): HA 3.481 3.481 3.483 -0.002 RESID 140 (V): C 172.790 172.790 175.703 -2.913 RESID 140 (V): CA 62.000 62.000 63.745 -1.745 RESID 140 (V): CB 30.550 30.550 31.186 -0.636 RESID 140 (V): H 7.470 7.470 8.167 -0.697 RESID 141 (G): N 107.060 107.060 105.359 1.701 RESID 141 (G): C 171.513 171.513 172.575 -1.062 RESID 141 (G): CA 45.430 45.430 44.576 0.854 RESID 141 (G): H 7.137 7.137 7.378 -0.241 RESID 142 (L): N 117.863 117.863 120.583 -2.720 RESID 142 (L): HA 2.975 2.975 4.105 -1.130 RESID 142 (L): C 173.640 173.640 175.131 -1.491 RESID 142 (L): CA 55.920 55.920 54.536 1.384 RESID 142 (L): CB 37.550 37.550 42.331 -4.781 RESID 142 (L): H 7.517 7.517 7.730 -0.213 RESID 143 (A): N 126.990 126.990 128.369 -1.379 RESID 143 (A): HA 4.277 4.277 4.827 -0.550 RESID 143 (A): C 175.730 175.730 176.213 -0.483 RESID 143 (A): CA 49.440 49.440 50.139 -0.699 RESID 143 (A): CB 23.310 23.310 20.134 3.176 RESID 143 (A): H 5.186 5.186 8.199 -3.013 RESID 144 (L): N 125.477 125.477 124.123 1.354 RESID 144 (L): HA 4.780 4.780 4.600 0.180 RESID 144 (L): C 174.473 174.473 175.199 -0.726 RESID 144 (L): CA 53.240 53.240 53.849 -0.609 RESID 144 (L): CB 45.300 45.300 45.254 0.046 RESID 144 (L): H 8.758 8.758 8.317 0.441 RESID 145 (D): N 118.915 118.915 119.773 -0.858 RESID 145 (D): HA 5.532 5.532 5.498 0.034 RESID 145 (D): C 176.470 176.470 176.344 0.126 RESID 145 (D): CA 52.630 52.630 53.676 -1.046 RESID 145 (D): CB 43.000 43.000 42.996 0.004 RESID 146 (E): N 124.813 124.813 123.228 1.585 RESID 146 (E): HA 4.376 4.376 4.365 0.011 RESID 146 (E): C 177.290 177.290 176.827 0.463 RESID 146 (E): CA 56.120 56.120 57.238 -1.118 RESID 146 (E): CB 30.150 30.150 29.027 1.123 RESID 147 (T): N 118.328 118.328 113.361 4.967 RESID 147 (T): HA 4.200 4.200 4.442 -0.242 RESID 147 (T): C 175.683 175.683 174.555 1.128 RESID 147 (T): CA 66.250 66.250 63.737 2.513 RESID 147 (T): CB 69.600 69.600 69.073 0.527 RESID 147 (T): H 8.562 8.562 8.353 0.209 RESID 148 (N): N 115.550 115.550 115.072 0.478 RESID 148 (N): HA 4.987 4.987 4.655 0.332 RESID 148 (N): C 175.870 175.870 176.557 -0.687 RESID 148 (N): CA 53.700 53.700 53.447 0.253 RESID 148 (N): CB 41.880 41.880 39.370 2.510 RESID 148 (N): H 9.118 9.118 7.552 1.566 RESID 149 (Q): N 117.400 117.400 119.602 -2.202 RESID 149 (Q): HA 4.843 4.843 4.258 0.586 RESID 149 (Q): C 177.780 177.780 176.846 0.934 RESID 149 (Q): CA 53.900 53.900 56.013 -2.113 RESID 149 (Q): CB 29.300 29.300 28.049 1.251 RESID 149 (Q): H 7.555 7.555 8.163 -0.608 RESID 150 (Y): N 120.674 120.674 118.182 2.492 RESID 150 (Y): HA 4.528 4.528 4.158 0.370 RESID 150 (Y): C 177.830 177.830 176.511 1.319 RESID 150 (Y): CA 58.487 58.487 59.141 -0.654 RESID 150 (Y): CB 36.600 36.600 36.838 -0.238 RESID 150 (Y): H 6.983 6.983 7.439 -0.456 RESID 151 (D): N 120.810 120.810 119.696 1.114 RESID 151 (D): HA 4.515 4.515 4.663 -0.148 RESID 151 (D): C 176.400 176.400 177.192 -0.792 RESID 151 (D): CA 55.400 55.400 56.021 -0.621 RESID 151 (D): CB 39.080 39.080 41.391 -2.311 RESID 152 (L): N 118.083 118.083 111.940 6.143 RESID 152 (L): HA 4.676 4.676 4.708 -0.032 RESID 152 (L): C 178.470 178.470 178.284 0.186 RESID 152 (L): CA 54.600 54.600 55.633 -1.033 RESID 152 (L): CB 42.600 42.600 43.110 -0.510 RESID 152 (L): H 7.453 7.453 7.483 -0.030 RESID 153 (S): N 116.407 116.407 119.024 -2.617 RESID 153 (S): HA 3.960 3.960 4.032 -0.072 RESID 153 (S): C 174.590 174.590 175.728 -1.138 RESID 153 (S): CA 63.400 63.400 63.789 -0.389 RESID 153 (S): CB 63.100 63.100 62.706 0.394 RESID 153 (S): H 7.360 7.360 8.686 -1.326 RESID 154 (D): N 121.960 121.960 120.398 1.562 RESID 154 (D): HA 4.310 4.310 4.342 -0.032 RESID 154 (D): C 178.640 178.640 177.698 0.942 RESID 154 (D): CA 59.000 59.000 57.452 1.548 RESID 154 (D): CB 39.570 39.570 40.936 -1.366 RESID 155 (E): N 121.310 121.310 118.824 2.486 RESID 155 (E): HA 4.185 4.185 4.115 0.070 RESID 155 (E): C 179.600 179.600 178.845 0.755 RESID 155 (E): CA 59.450 59.450 58.904 0.546 RESID 155 (E): CB 29.400 29.400 29.618 -0.218 RESID 156 (R): N 121.394 121.394 120.429 0.965 RESID 156 (R): HA 4.300 4.300 4.239 0.061 RESID 156 (R): C 177.330 177.330 178.940 -1.610 RESID 156 (R): CA 60.460 60.460 59.073 1.387 RESID 156 (R): CB 30.760 30.760 30.254 0.506 RESID 157 (I): N 118.390 118.390 120.872 -2.482 RESID 157 (I): HA 3.434 3.434 3.679 -0.245 RESID 157 (I): C 178.814 178.814 177.710 1.104 RESID 157 (I): CA 66.694 66.694 65.715 0.979 RESID 157 (I): CB 38.853 38.853 37.914 0.938 RESID 157 (I): H 8.966 8.966 8.227 0.739 RESID 158 (Q): N 120.060 120.060 118.920 1.140 RESID 158 (Q): HA 3.956 3.956 3.986 -0.030 RESID 158 (Q): C 178.843 178.843 178.521 0.322 RESID 158 (Q): CA 60.600 60.600 59.324 1.276 RESID 158 (Q): CB 28.390 28.390 28.240 0.150 RESID 158 (Q): H 8.394 8.394 7.964 0.430 RESID 159 (S): N 115.613 115.613 117.263 -1.650 RESID 159 (S): HA 4.455 4.455 4.490 -0.035 RESID 159 (S): C 177.330 177.330 176.461 0.869 RESID 159 (S): CA 62.400 62.400 62.400 0.000 RESID 159 (S): CB 63.760 63.760 63.110 0.650 RESID 159 (S): H 8.460 8.460 8.327 0.133 RESID 160 (W): N 126.820 126.820 124.582 2.238 RESID 160 (W): HA 4.465 4.465 4.144 0.321 RESID 160 (W): C 178.050 178.050 177.423 0.627 RESID 160 (W): CA 62.700 62.700 61.598 1.102 RESID 160 (W): CB 29.360 29.360 29.314 0.046 RESID 160 (W): H 9.318 9.318 8.277 1.041 RESID 161 (C): N 116.750 116.750 118.061 -1.311 RESID 161 (C): HA 3.883 3.883 3.744 0.139 RESID 161 (C): C 176.270 176.270 176.741 -0.471 RESID 161 (C): CA 65.360 65.360 64.109 1.251 RESID 161 (C): CB 27.880 27.880 26.993 0.887 RESID 161 (C): H 8.950 8.950 8.974 -0.024 RESID 162 (E): N 118.096 118.096 120.380 -2.284 RESID 162 (E): HA 3.930 3.930 4.035 -0.104 RESID 162 (E): C 178.680 178.680 177.478 1.202 RESID 162 (E): CA 59.730 59.730 59.320 0.410 RESID 162 (E): CB 29.430 29.430 29.439 -0.009 RESID 163 (Q): N 120.790 120.790 117.725 3.065 RESID 163 (Q): HA 4.177 4.177 4.121 0.056 RESID 163 (Q): C 179.690 179.690 178.257 1.433 RESID 163 (Q): CA 59.540 59.540 57.739 1.802 RESID 163 (Q): CB 29.000 29.000 29.166 -0.166 RESID 163 (Q): H 8.205 8.205 7.513 0.692 RESID 164 (I): N 114.860 114.860 118.966 -4.106 RESID 164 (I): HA 4.043 4.043 3.851 0.192 RESID 164 (I): C 178.680 178.680 177.256 1.424 RESID 164 (I): CA 66.210 66.210 64.003 2.207 RESID 164 (I): CB 37.700 37.700 37.623 0.077 RESID 164 (I): H 9.005 9.005 7.942 1.063 RESID 165 (L): N 123.900 123.900 116.914 6.986 RESID 165 (L): HA 4.150 4.150 4.199 -0.049 RESID 165 (L): C 180.520 180.520 177.583 2.937 RESID 165 (L): CA 58.300 58.300 57.090 1.210 RESID 165 (L): CB 41.050 41.050 41.081 -0.031 RESID 165 (L): H 7.825 7.825 8.019 -0.194 RESID 166 (N): N 120.112 120.112 118.147 1.965 RESID 166 (N): HA 4.583 4.583 4.651 -0.068 RESID 166 (N): C 178.440 178.440 177.193 1.247 RESID 166 (N): CA 56.420 56.420 55.392 1.028 RESID 166 (N): CB 38.420 38.420 39.657 -1.237 RESID 166 (N): H 7.760 7.760 7.994 -0.234 RESID 167 (E): N 121.370 121.370 120.178 1.192 RESID 167 (E): HA 4.103 4.103 4.053 0.050 RESID 167 (E): C 180.332 180.332 178.508 1.824 RESID 167 (E): CA 60.150 60.150 59.127 1.023 RESID 167 (E): CB 31.020 31.020 29.608 1.412 RESID 168 (M): N 118.532 118.532 116.762 1.770 RESID 168 (M): HA 4.015 4.015 4.460 -0.445 RESID 168 (M): C 176.600 176.600 177.647 -1.047 RESID 168 (M): CA 59.300 59.300 58.534 0.766 RESID 168 (M): CB 33.400 33.400 33.306 0.094 RESID 168 (M): H 8.718 8.718 8.329 0.389 RESID 169 (A): N 121.922 121.922 122.526 -0.604 RESID 169 (A): HA 4.174 4.174 4.210 -0.036 RESID 169 (A): C 179.410 179.410 179.779 -0.369 RESID 169 (A): CA 54.400 54.400 54.883 -0.483 RESID 169 (A): CB 18.410 18.410 18.507 -0.097 RESID 169 (A): H 7.448 7.448 7.912 -0.464 RESID 170 (E): N 117.300 117.300 117.476 -0.176 RESID 170 (E): HA 4.095 4.095 4.091 0.004 RESID 170 (E): C 177.470 177.470 178.368 -0.898 RESID 170 (E): CA 57.950 57.950 58.641 -0.691 RESID 170 (E): CB 29.775 29.775 29.383 0.392 RESID 171 (H): N 117.944 117.944 117.944 0.000 RESID 171 (H): HA 4.500 4.500 4.415 0.085 RESID 171 (H): C 175.120 175.120 176.718 -1.598 RESID 171 (H): CA 57.200 57.200 58.106 -0.906 RESID 171 (H): CB 30.600 30.600 30.007 0.593 RESID 171 (H): H 7.788 7.788 7.914 -0.126 RESID 172 (Y): N 120.040 120.040 118.908 1.132 RESID 172 (Y): HA 4.593 4.593 4.379 0.214 RESID 172 (Y): C 174.612 174.612 175.957 -1.345 RESID 172 (Y): CA 57.980 57.980 59.011 -1.031 RESID 172 (Y): CB 38.980 38.980 38.923 0.057 RESID 172 (Y): H 7.820 7.820 8.039 -0.219 N HA C CA CB H RESID 3 (M): 2.785 0.109 -0.393 0.538 -3.173 -0.555 RESID 4 (G): 6.460 ----- -1.744 -0.589 ----- 0.267 RESID 5 (L): 2.818 1.094 1.410 0.524 2.876 0.279 RESID 6 (F): -0.711 0.031 -1.598 -1.203 -0.005 -0.146 RESID 7 (Y): -0.077 -0.001 -2.158 -0.866 -0.073 -0.328 RESID 8 (G): 1.850 ----- -0.260 -0.567 ----- -1.375 RESID 9 (S): 1.963 0.077 -0.087 0.632 1.277 1.122 RESID 10 (S): 8.078 0.215 0.660 1.080 0.896 2.452 RESID 11 (T): 1.310 0.420 -1.049 -1.904 -2.254 1.653 RESID 12 (C): -3.503 -0.579 1.174 4.444 -1.350 0.024 RESID 13 (Y): 5.021 -0.256 3.257 5.343 -0.459 3.382 RESID 14 (T): 10.402 -0.006 1.378 1.415 -0.603 3.537 RESID 15 (E): -0.116 -0.345 -1.732 -0.269 1.066 ----- RESID 16 (M): 1.894 -0.095 1.261 -0.002 0.165 -0.020 RESID 17 (A): 0.379 -0.003 -0.810 0.100 -0.075 0.138 RESID 18 (A): 0.043 -0.060 -0.209 -0.209 1.097 -0.476 RESID 19 (E): -1.314 -0.231 -0.828 0.237 -0.090 ----- RESID 20 (K): -0.437 0.030 0.078 0.400 0.422 ----- RESID 21 (I): 0.201 -0.281 -0.626 0.051 0.451 -0.473 RESID 22 (R): 0.313 -0.296 -0.775 -0.025 -0.827 ----- RESID 23 (D): -0.620 -0.055 -0.469 -0.365 -0.630 ----- RESID 24 (I): 1.522 0.026 0.335 -0.672 0.215 -0.323 RESID 25 (I): 4.163 -0.224 0.049 2.694 -0.781 0.430 RESID 26 (G): 3.671 ----- 1.439 -0.331 ----- 0.222 RESID 27 (P): ----- -0.363 0.087 1.169 0.185 ----- RESID 28 (E): -1.962 0.077 -0.250 -0.705 -0.824 ----- RESID 29 (L): 8.486 -0.053 -0.150 0.303 1.277 0.384 RESID 30 (V): -2.355 -0.256 -1.689 -0.515 2.126 -0.554 RESID 31 (T): 1.761 -0.191 -0.479 0.803 -0.498 -0.418 RESID 32 (L): 0.699 0.011 0.075 -0.036 1.141 0.077 RESID 33 (H): -0.333 -0.411 -1.573 0.033 0.393 0.345 RESID 34 (N): 0.762 -0.736 2.064 -0.606 -0.645 0.022 RESID 35 (L): 2.550 0.108 -0.145 0.134 1.499 0.488 RESID 36 (K): 4.320 -0.114 -1.003 0.846 0.725 ----- RESID 37 (D): -3.097 -0.016 -0.521 0.224 1.147 ----- RESID 38 (D): -0.106 -0.010 -1.164 -1.544 -0.179 ----- RESID 39 (S): -2.817 -0.095 0.653 -1.438 1.114 -0.240 RESID 40 (P): ----- -0.244 -1.137 -0.271 -0.416 ----- RESID 41 (K): 1.439 -0.082 1.111 -1.273 0.383 ----- RESID 42 (L): 2.027 -0.171 0.004 -0.049 1.478 0.073 RESID 43 (M): 1.749 -0.687 0.649 1.691 0.911 0.195 RESID 44 (E): -7.397 -0.581 -0.742 1.084 -0.437 ----- RESID 45 (Q): -2.721 0.139 -1.880 -1.411 -0.483 -0.012 RESID 46 (Y): -1.050 0.371 -1.149 -0.901 2.981 -0.282 RESID 47 (D): 1.102 0.112 0.142 -0.420 1.288 ----- RESID 48 (V): 2.833 0.338 0.213 -1.255 -0.220 0.317 RESID 49 (L): 6.054 0.236 -0.611 -1.334 -0.903 0.464 RESID 50 (I): 4.089 0.566 0.689 -1.005 -0.845 0.072 RESID 51 (L): -0.768 0.296 -1.368 -0.659 -2.561 0.071 RESID 52 (G): -3.295 ----- 2.339 -0.175 ----- -0.110 RESID 53 (I): 3.806 0.427 -0.615 0.085 3.812 0.568 RESID 54 (P): ----- 0.851 -1.216 -0.622 -0.660 ----- RESID 55 (T): -4.169 -0.454 -1.764 0.427 1.317 -1.197 RESID 56 (W): 2.982 -1.717 -3.248 -0.492 2.847 -0.021 RESID 57 (D): -6.238 0.512 -1.230 1.019 0.435 ----- RESID 58 (F): -5.338 -0.464 -0.411 1.258 -1.729 -0.315 RESID 59 (G): -1.041 ----- -0.729 1.166 ----- -0.805 RESID 60 (E): 0.530 -0.061 0.147 -1.096 -0.606 ----- RESID 61 (I): 0.343 -0.746 -1.014 0.798 -0.391 -0.145 RESID 62 (Q): -0.262 -0.192 0.161 1.914 -2.558 -3.193 RESID 63 (E): -1.667 -0.151 0.081 1.628 1.016 ----- RESID 64 (D): -0.535 0.239 2.133 1.767 1.070 ----- RESID 65 (W): -0.312 -0.272 0.267 0.944 -0.185 -0.514 RESID 66 (E): 1.931 -0.045 -0.363 0.511 -0.412 ----- RESID 67 (A): -0.810 0.012 0.183 -0.233 -0.096 -0.501 RESID 68 (V): -5.426 0.369 -0.192 -3.229 0.300 -0.312 RESID 69 (W): 3.554 -0.015 1.638 -1.548 1.792 -0.725 RESID 70 (D): -3.792 0.056 -0.324 -1.286 -1.127 ----- RESID 71 (Q): 0.485 0.063 0.094 -0.746 0.261 0.299 RESID 72 (L): -0.915 -0.162 0.487 0.168 0.069 -0.484 RESID 73 (D): -2.020 -0.232 0.211 0.969 -1.412 ----- RESID 74 (D): -2.477 0.149 -0.783 -0.791 0.169 ----- RESID 75 (L): -1.127 -0.125 0.957 -0.063 0.901 -0.404 RESID 76 (N): 4.760 -0.173 -0.049 -0.477 -1.324 1.146 RESID 77 (L): 0.919 -0.160 -0.893 -1.276 0.333 0.981 RESID 78 (E): -0.099 -0.561 0.858 1.650 1.169 ----- RESID 79 (G): -0.798 ----- 0.762 0.025 ----- -0.178 RESID 80 (K): 2.888 -0.396 0.145 2.880 -2.583 ----- RESID 81 (I): 1.344 0.060 -0.641 -1.492 -0.507 -0.508 RESID 82 (V): 2.663 0.276 -1.643 -0.264 0.083 0.017 RESID 83 (A): 1.448 0.027 -0.550 -0.198 2.511 0.343 RESID 84 (L): -2.231 -0.132 -1.100 -0.364 1.452 1.234 RESID 85 (Y): -3.426 -0.385 -1.503 0.970 1.390 0.310 RESID 86 (G): 1.859 ----- -1.160 -0.612 ----- 0.313 RESID 87 (L): 4.622 0.231 2.204 0.509 -0.216 -1.194 RESID 88 (G): 0.873 ----- 1.108 1.382 ----- -0.427 RESID 89 (D): 3.540 -0.091 -0.332 -0.771 -1.471 ----- RESID 90 (Q): -0.656 -0.628 -2.838 1.264 -0.289 -0.003 RESID 91 (L): -2.242 0.348 1.653 -0.848 -0.369 -1.596 RESID 92 (G): 6.685 ----- 0.256 1.113 ----- 0.471 RESID 93 (Y): -3.527 -0.374 -0.074 0.372 -0.448 -0.749 RESID 94 (G): 1.236 ----- 2.441 2.249 ----- -0.403 RESID 95 (E): 3.423 0.008 -1.176 -0.065 -0.667 ----- RESID 96 (W): 2.475 0.550 3.250 1.136 -0.244 0.184 RESID 97 (F): 4.066 0.990 -2.805 -3.217 0.480 -1.110 RESID 98 (L): -8.692 -0.198 1.598 -0.279 -0.765 -1.032 RESID 99 (D): 1.885 -0.410 1.633 1.433 -0.960 ----- RESID 100 (A): -3.403 -0.248 -0.827 -0.039 1.299 1.026 RESID 101 (L): -1.942 -0.314 0.049 -0.100 0.838 -0.834 RESID 102 (G): -2.855 ----- -0.593 0.697 ----- -0.697 RESID 103 (M): -1.418 0.009 1.050 -0.026 0.650 0.223 RESID 104 (L): 3.594 0.503 -1.139 0.002 0.008 -0.406 RESID 105 (H): -0.236 -0.228 0.058 0.144 -1.285 -0.475 RESID 106 (D): 0.743 -0.060 0.884 0.503 -0.762 ----- RESID 107 (K): 2.025 0.076 -1.341 -0.507 0.202 ----- RESID 108 (L): -2.296 -0.057 0.634 -0.885 0.640 -0.637 RESID 109 (S): 1.408 -0.006 -1.192 0.906 -0.311 -0.304 RESID 110 (T): -5.540 0.367 0.801 -1.852 -0.103 -0.628 RESID 111 (K): 1.498 0.107 0.141 0.254 -0.880 ----- RESID 112 (G): -0.171 ----- 2.168 1.350 ----- 0.800 RESID 113 (V): -0.822 0.050 -0.161 -1.147 -0.293 -0.026 RESID 114 (K): 3.423 -0.072 0.278 -0.495 -1.251 ----- RESID 115 (F): 2.557 -0.043 1.193 1.808 -0.886 -0.045 RESID 116 (V): 0.338 0.254 -0.441 -0.502 -0.415 0.389 RESID 117 (G): 0.336 ----- 1.510 2.306 ----- 1.225 RESID 118 (Y): 0.653 0.129 1.513 -1.064 -3.231 1.150 RESID 119 (W): 4.241 0.900 -1.088 -0.466 3.231 -0.287 RESID 120 (P): ----- 0.131 ----- 0.951 0.070 ----- RESID 121 (T): -3.300 0.674 1.215 -1.680 1.313 -0.917 RESID 122 (E): 1.204 0.089 -0.102 -0.154 -0.070 ----- RESID 123 (G): 2.558 ----- -0.558 -0.082 ----- 0.470 RESID 124 (Y): -2.685 0.603 0.575 -0.761 0.277 0.023 RESID 125 (E): 3.521 0.003 -2.091 0.087 0.444 ----- RESID 126 (F): -0.261 0.192 -1.180 -1.891 0.513 -0.598 RESID 127 (T): -6.119 1.064 1.287 -1.857 2.661 0.645 RESID 128 (S): 2.800 0.001 2.108 -0.374 1.117 -0.486 RESID 129 (P): ----- 0.174 ----- -1.654 0.063 ----- RESID 130 (K): 2.887 -0.233 ----- 3.650 0.209 ----- RESID 131 (P): ----- -0.028 -1.100 1.945 1.223 ----- RESID 132 (V): -2.849 0.306 0.394 -0.497 -1.111 -0.842 RESID 133 (I): 2.108 -0.082 0.233 1.494 2.178 0.148 RESID 134 (A): -1.271 0.057 1.086 -1.514 -0.376 0.067 RESID 135 (D): -5.311 -0.414 -0.258 1.850 -1.516 ----- RESID 136 (G): -3.752 ----- -0.039 -0.300 ----- -0.724 RESID 137 (Q): 0.998 -0.391 0.949 1.843 -0.011 -0.038 RESID 138 (L): 2.214 -0.047 0.869 0.409 1.444 0.183 RESID 139 (F): -0.473 0.362 1.225 -0.089 3.474 1.192 RESID 140 (V): -6.460 -0.002 -2.913 -1.745 -0.636 -0.697 RESID 141 (G): 1.701 ----- -1.062 0.854 ----- -0.241 RESID 142 (L): -2.720 -1.130 -1.491 1.384 -4.781 -0.213 RESID 143 (A): -1.379 -0.550 -0.483 -0.699 3.176 -3.013 RESID 144 (L): 1.354 0.180 -0.726 -0.609 0.046 0.441 RESID 145 (D): -0.858 0.034 0.126 -1.046 0.004 ----- RESID 146 (E): 1.585 0.011 0.463 -1.118 1.123 ----- RESID 147 (T): 4.967 -0.242 1.128 2.513 0.527 0.209 RESID 148 (N): 0.478 0.332 -0.687 0.253 2.510 1.566 RESID 149 (Q): -2.202 0.586 0.934 -2.113 1.251 -0.608 RESID 150 (Y): 2.492 0.370 1.319 -0.654 -0.238 -0.456 RESID 151 (D): 1.114 -0.148 -0.792 -0.621 -2.311 ----- RESID 152 (L): 6.143 -0.032 0.186 -1.033 -0.510 -0.030 RESID 153 (S): -2.617 -0.072 -1.138 -0.389 0.394 -1.326 RESID 154 (D): 1.562 -0.032 0.942 1.548 -1.366 ----- RESID 155 (E): 2.486 0.070 0.755 0.546 -0.218 ----- RESID 156 (R): 0.965 0.061 -1.610 1.387 0.506 ----- RESID 157 (I): -2.482 -0.245 1.104 0.979 0.938 0.739 RESID 158 (Q): 1.140 -0.030 0.322 1.276 0.150 0.430 RESID 159 (S): -1.650 -0.035 0.869 0.000 0.650 0.133 RESID 160 (W): 2.238 0.321 0.627 1.102 0.046 1.041 RESID 161 (C): -1.311 0.139 -0.471 1.251 0.887 -0.024 RESID 162 (E): -2.284 -0.104 1.202 0.410 -0.009 ----- RESID 163 (Q): 3.065 0.056 1.433 1.802 -0.166 0.692 RESID 164 (I): -4.106 0.192 1.424 2.207 0.077 1.063 RESID 165 (L): 6.986 -0.049 2.937 1.210 -0.031 -0.194 RESID 166 (N): 1.965 -0.068 1.247 1.028 -1.237 -0.234 RESID 167 (E): 1.192 0.050 1.824 1.023 1.412 ----- RESID 168 (M): 1.770 -0.445 -1.047 0.766 0.094 0.389 RESID 169 (A): -0.604 -0.036 -0.369 -0.483 -0.097 -0.464 RESID 170 (E): -0.176 0.004 -0.898 -0.691 0.392 ----- RESID 171 (H): 0.000 0.085 -1.598 -0.906 0.593 -0.126 RESID 172 (Y): 1.132 0.214 -1.345 -1.031 0.057 -0.219 DATA CS_STAT_INFO N RMS: 3.109 ppm Count: 165 Average Difference: -0.431 +/- 3.088 ppm DATA CS_STAT_INFO HA RMS: 0.454 ppm Count: 186 Average Difference: -0.001 +/- 0.455 ppm DATA CS_STAT_INFO C RMS: 1.211 ppm Count: 168 Average Difference: 0.003 +/- 1.215 ppm DATA CS_STAT_INFO CA RMS: 1.268 ppm Count: 171 Average Difference: -0.129 +/- 1.265 ppm DATA CS_STAT_INFO CB RMS: 1.316 ppm Count: 155 Average Difference: -0.123 +/- 1.314 ppm DATA CS_STAT_INFO HN RMS: 0.882 ppm Count: 123 Average Difference: 0.006 +/- 0.885 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (N): N 123.320 123.320 119.637 3.683 RESID 2 (N): HA 5.208 5.208 5.086 0.122 RESID 2 (N): C 174.590 174.590 174.425 0.165 RESID 2 (N): CA 53.000 53.000 52.718 0.282 RESID 2 (N): CB 39.970 39.970 40.239 -0.269 RESID 2 (N): H 9.428 9.428 8.638 0.790 RESID 3 (M): N 120.920 120.920 118.791 2.129 RESID 3 (M): HA 5.530 5.530 5.305 0.225 RESID 3 (M): C 174.400 174.400 174.881 -0.481 RESID 3 (M): CA 54.643 54.643 54.249 0.394 RESID 3 (M): CB 34.637 34.637 37.663 -3.026 RESID 3 (M): H 8.751 8.751 9.142 -0.391 RESID 4 (G): N 115.542 115.542 109.059 6.483 RESID 4 (G): C 170.413 170.413 172.125 -1.712 RESID 4 (G): CA 43.102 43.102 43.810 -0.708 RESID 4 (G): H 8.927 8.927 8.802 0.125 RESID 5 (L): N 131.030 131.030 128.158 2.872 RESID 5 (L): HA 6.402 6.402 5.255 1.147 RESID 5 (L): C 175.952 175.952 174.563 1.389 RESID 5 (L): CA 53.450 53.450 52.489 0.961 RESID 5 (L): CB 44.592 44.592 41.739 2.853 RESID 5 (L): H 8.928 8.928 8.639 0.289 RESID 6 (F): N 125.790 125.790 126.568 -0.778 RESID 6 (F): HA 5.740 5.740 5.759 -0.019 RESID 6 (F): C 174.300 174.300 175.904 -1.604 RESID 6 (F): CA 55.320 55.320 56.432 -1.112 RESID 6 (F): CB 41.230 41.230 41.531 -0.301 RESID 6 (F): H 9.237 9.237 9.538 -0.301 RESID 7 (Y): N 117.289 117.289 116.936 0.353 RESID 7 (Y): HA 5.965 5.965 5.948 0.017 RESID 7 (Y): C 171.262 171.262 173.399 -2.137 RESID 7 (Y): CA 55.400 55.400 56.393 -0.993 RESID 7 (Y): CB 41.240 41.240 41.116 0.124 RESID 7 (Y): H 8.125 8.125 8.222 -0.097 RESID 8 (G): N 107.420 107.420 105.673 1.747 RESID 8 (G): C 172.000 172.000 172.263 -0.263 RESID 8 (G): CA 43.944 43.944 44.566 -0.622 RESID 8 (G): H 7.031 7.031 8.440 -1.409 RESID 9 (S): N 118.150 118.150 116.391 1.759 RESID 9 (S): HA 5.200 5.200 5.128 0.072 RESID 9 (S): C 175.000 175.000 174.485 0.515 RESID 9 (S): CA 57.570 57.570 57.262 0.308 RESID 9 (S): CB 66.700 66.700 65.117 1.583 RESID 9 (S): H 9.604 9.604 8.566 1.038 RESID 10 (S): N 131.193 131.193 120.710 10.483 RESID 10 (S): HA 4.775 4.775 4.683 0.092 RESID 10 (S): C 175.730 175.730 176.222 -0.492 RESID 10 (S): CA 61.750 61.750 59.697 2.053 RESID 10 (S): CB 64.400 64.400 63.781 0.619 RESID 10 (S): H 11.636 11.636 9.071 2.565 RESID 11 (T): N 115.848 115.848 113.824 2.024 RESID 11 (T): HA 4.770 4.770 4.267 0.503 RESID 11 (T): C 173.700 173.700 174.383 -0.683 RESID 11 (T): CA 60.700 60.700 62.184 -1.484 RESID 11 (T): CB 67.430 67.430 68.355 -0.925 RESID 11 (T): H 9.550 9.550 8.191 1.359 RESID 12 (C): N 109.780 109.780 116.849 -7.069 RESID 12 (C): HA 4.070 4.070 4.067 0.003 RESID 12 (C): C 176.220 176.220 175.025 1.195 RESID 12 (C): CA 63.600 63.600 61.317 2.283 RESID 12 (C): CB 26.400 26.400 25.523 0.877 RESID 12 (C): H 7.437 7.437 8.045 -0.608 RESID 13 (Y): N 127.830 127.830 120.062 7.768 RESID 13 (Y): HA 4.103 4.103 4.267 -0.164 RESID 13 (Y): C 180.880 180.880 177.734 3.146 RESID 13 (Y): CA 65.100 65.100 59.319 5.781 RESID 13 (Y): CB 36.835 36.835 37.362 -0.527 RESID 13 (Y): H 10.886 10.886 7.490 3.396 RESID 14 (T): N 124.428 124.428 112.650 11.778 RESID 14 (T): HA 4.160 4.160 4.185 -0.025 RESID 14 (T): C 177.760 177.760 176.276 1.484 RESID 14 (T): CA 67.823 67.823 66.336 1.487 RESID 14 (T): CB 68.040 68.040 68.397 -0.357 RESID 14 (T): H 11.405 11.405 8.057 3.348 RESID 15 (E): N 123.050 123.050 123.223 -0.173 RESID 15 (E): HA 2.890 2.890 3.161 -0.271 RESID 15 (E): C 176.392 176.392 178.474 -2.082 RESID 15 (E): CA 59.200 59.200 59.441 -0.240 RESID 15 (E): CB 30.450 30.450 29.279 1.171 RESID 16 (M): N 120.173 120.173 118.445 1.728 RESID 16 (M): HA 4.050 4.050 4.145 -0.095 RESID 16 (M): C 179.940 179.940 178.691 1.249 RESID 16 (M): CA 59.240 59.240 59.216 0.024 RESID 16 (M): CB 32.970 32.970 32.825 0.145 RESID 16 (M): H 8.469 8.469 8.437 0.032 RESID 17 (A): N 121.930 121.930 121.728 0.202 RESID 17 (A): HA 3.836 3.836 3.852 -0.016 RESID 17 (A): C 177.900 177.900 178.704 -0.804 RESID 17 (A): CA 55.200 55.200 55.141 0.059 RESID 17 (A): CB 18.000 18.000 18.069 -0.069 RESID 17 (A): H 7.880 7.880 8.054 -0.174 RESID 18 (A): N 121.477 121.477 121.468 0.009 RESID 18 (A): HA 3.737 3.737 3.789 -0.052 RESID 18 (A): C 179.380 179.380 179.433 -0.053 RESID 18 (A): CA 55.000 55.000 55.188 -0.188 RESID 18 (A): CB 18.830 18.830 17.868 0.962 RESID 18 (A): H 7.374 7.374 7.976 -0.602 RESID 19 (E): N 116.650 116.650 118.096 -1.446 RESID 19 (E): HA 3.616 3.616 3.843 -0.227 RESID 19 (E): C 178.479 178.479 179.298 -0.819 RESID 19 (E): CA 59.730 59.730 59.515 0.215 RESID 19 (E): CB 29.300 29.300 29.397 -0.097 RESID 20 (K): N 119.470 119.470 119.587 -0.117 RESID 20 (K): HA 4.050 4.050 3.989 0.061 RESID 20 (K): C 179.116 179.116 179.069 0.047 RESID 20 (K): CA 59.830 59.830 59.772 0.058 RESID 20 (K): CB 32.850 32.850 32.457 0.393 RESID 21 (I): N 121.030 121.030 120.654 0.376 RESID 21 (I): HA 3.390 3.390 3.687 -0.297 RESID 21 (I): C 177.580 177.580 178.176 -0.596 RESID 21 (I): CA 65.820 65.820 65.750 0.070 RESID 21 (I): CB 38.348 38.348 37.910 0.438 RESID 21 (I): H 8.100 8.100 8.630 -0.530 RESID 22 (R): N 119.720 119.720 119.512 0.208 RESID 22 (R): HA 3.555 3.555 3.845 -0.290 RESID 22 (R): C 177.320 177.320 178.132 -0.812 RESID 22 (R): CA 59.720 59.720 59.724 -0.004 RESID 22 (R): CB 28.932 28.932 29.710 -0.778 RESID 23 (D): N 118.730 118.730 119.265 -0.535 RESID 23 (D): HA 4.363 4.363 4.410 -0.047 RESID 23 (D): C 178.330 178.330 178.778 -0.448 RESID 23 (D): CA 56.950 56.950 57.363 -0.413 RESID 23 (D): CB 40.240 40.240 40.856 -0.616 RESID 24 (I): N 121.090 121.090 119.209 1.881 RESID 24 (I): HA 3.796 3.796 3.785 0.011 RESID 24 (I): C 178.250 178.250 177.888 0.362 RESID 24 (I): CA 64.150 64.150 64.948 -0.798 RESID 24 (I): CB 38.480 38.480 38.369 0.111 RESID 24 (I): H 7.910 7.910 8.118 -0.208 RESID 25 (I): N 121.406 121.406 117.298 4.108 RESID 25 (I): HA 3.646 3.646 3.868 -0.222 RESID 25 (I): C 176.800 176.800 176.768 0.032 RESID 25 (I): CA 65.700 65.700 63.023 2.677 RESID 25 (I): CB 38.190 38.190 38.927 -0.737 RESID 25 (I): H 8.476 8.476 8.107 0.369 RESID 26 (G): N 108.900 108.900 105.178 3.722 RESID 26 (G): C 173.710 173.710 172.259 1.451 RESID 26 (G): CA 44.330 44.330 44.667 -0.337 RESID 26 (G): H 8.016 8.016 7.788 0.228 RESID 27 (P): HA 4.338 4.338 4.717 -0.379 RESID 27 (P): C 177.200 177.200 177.173 0.027 RESID 27 (P): CA 64.686 64.686 63.508 1.178 RESID 27 (P): CB 32.200 32.200 32.037 0.163 RESID 28 (E): N 116.295 116.295 117.974 -1.679 RESID 28 (E): HA 4.270 4.270 4.209 0.061 RESID 28 (E): C 176.980 176.980 177.299 -0.319 RESID 28 (E): CA 57.740 57.740 58.191 -0.451 RESID 28 (E): CB 28.670 28.670 29.590 -0.919 RESID 29 (L): N 120.250 120.250 112.083 8.167 RESID 29 (L): HA 4.636 4.636 4.703 -0.067 RESID 29 (L): C 175.770 175.770 175.639 0.131 RESID 29 (L): CA 55.800 55.800 55.061 0.739 RESID 29 (L): CB 45.100 45.100 44.022 1.078 RESID 29 (L): H 7.940 7.940 7.595 0.345 RESID 30 (V): N 118.693 118.693 120.709 -2.016 RESID 30 (V): HA 4.648 4.648 4.809 -0.161 RESID 30 (V): C 174.347 174.347 175.777 -1.430 RESID 30 (V): CA 60.868 60.868 61.502 -0.634 RESID 30 (V): CB 34.580 34.580 33.121 1.459 RESID 30 (V): H 7.434 7.434 8.032 -0.598 RESID 31 (T): N 123.800 123.800 121.553 2.247 RESID 31 (T): HA 4.362 4.362 4.575 -0.213 RESID 31 (T): C 172.964 172.964 173.406 -0.442 RESID 31 (T): CA 61.720 61.720 60.939 0.781 RESID 31 (T): CB 70.485 70.485 70.870 -0.385 RESID 31 (T): H 7.844 7.844 8.245 -0.401 RESID 32 (L): N 127.800 127.800 126.888 0.912 RESID 32 (L): HA 4.684 4.684 4.598 0.086 RESID 32 (L): C 176.600 176.600 176.566 0.034 RESID 32 (L): CA 55.155 55.155 55.097 0.058 RESID 32 (L): CB 43.850 43.850 42.720 1.130 RESID 32 (L): H 8.660 8.660 8.602 0.058 RESID 33 (H): N 119.670 119.670 119.937 -0.267 RESID 33 (H): HA 4.400 4.400 4.805 -0.405 RESID 33 (H): C 171.667 171.667 173.458 -1.791 RESID 33 (H): CA 55.200 55.200 55.112 0.088 RESID 33 (H): CB 32.200 32.200 31.673 0.527 RESID 33 (H): H 9.060 9.060 8.739 0.321 RESID 34 (N): N 124.068 124.068 123.619 0.449 RESID 34 (N): HA 3.434 3.434 4.054 -0.620 RESID 34 (N): C 178.000 178.000 175.725 2.275 RESID 34 (N): CA 51.429 51.429 52.018 -0.589 RESID 34 (N): CB 38.560 38.560 39.227 -0.666 RESID 34 (N): H 8.780 8.780 8.535 0.245 RESID 35 (L): N 129.040 129.040 126.506 2.534 RESID 35 (L): HA 4.315 4.315 4.220 0.095 RESID 35 (L): C 177.700 177.700 177.858 -0.158 RESID 35 (L): CA 56.480 56.480 56.260 0.220 RESID 35 (L): CB 42.300 42.300 40.810 1.490 RESID 35 (L): H 8.821 8.821 8.290 0.531 RESID 36 (K): N 121.043 121.043 116.900 4.143 RESID 36 (K): HA 3.880 3.880 3.990 -0.110 RESID 36 (K): C 176.230 176.230 177.128 -0.898 RESID 36 (K): CA 59.420 59.420 58.539 0.881 RESID 36 (K): CB 33.270 33.270 32.526 0.744 RESID 37 (D): N 114.965 114.965 118.165 -3.200 RESID 37 (D): HA 4.777 4.777 4.819 -0.042 RESID 37 (D): C 175.440 175.440 175.583 -0.143 RESID 37 (D): CA 54.711 54.711 54.636 0.075 RESID 37 (D): CB 44.700 44.700 43.678 1.022 RESID 38 (D): N 121.650 121.650 121.067 0.583 RESID 38 (D): HA 4.870 4.870 4.851 0.019 RESID 38 (D): C 174.852 174.852 176.017 -1.165 RESID 38 (D): CA 53.080 53.080 54.767 -1.687 RESID 38 (D): CB 42.110 42.110 42.425 -0.315 RESID 39 (S): N 115.207 115.207 117.863 -2.656 RESID 39 (S): HA 4.585 4.585 4.643 -0.058 RESID 39 (S): C 175.040 175.040 174.229 0.811 RESID 39 (S): CA 54.960 54.960 56.766 -1.806 RESID 39 (S): CB 64.720 64.720 63.538 1.181 RESID 39 (S): H 8.351 8.351 8.576 -0.225 RESID 40 (P): HA 4.005 4.005 4.239 -0.234 RESID 40 (P): C 176.730 176.730 177.809 -1.079 RESID 40 (P): CA 63.900 63.900 64.061 -0.161 RESID 40 (P): CB 31.400 31.400 31.776 -0.376 RESID 41 (K): N 121.150 121.150 120.166 0.984 RESID 41 (K): HA 3.912 3.912 4.044 -0.132 RESID 41 (K): C 179.600 179.600 178.591 1.009 RESID 41 (K): CA 58.200 58.200 59.291 -1.091 RESID 41 (K): CB 32.000 32.000 31.748 0.251 RESID 42 (L): N 118.103 118.103 116.228 1.875 RESID 42 (L): HA 4.037 4.037 4.207 -0.170 RESID 42 (L): C 178.760 178.760 178.690 0.070 RESID 42 (L): CA 57.180 57.180 57.269 -0.089 RESID 42 (L): CB 41.973 41.973 40.408 1.565 RESID 42 (L): H 7.600 7.600 7.468 0.132 RESID 43 (M): N 118.917 118.917 116.881 2.036 RESID 43 (M): HA 3.750 3.750 4.457 -0.707 RESID 43 (M): C 177.680 177.680 176.763 0.917 RESID 43 (M): CA 59.730 59.730 57.995 1.735 RESID 43 (M): CB 32.700 32.700 31.875 0.825 RESID 43 (M): H 8.202 8.202 8.040 0.162 RESID 44 (E): N 110.924 110.924 117.582 -6.658 RESID 44 (E): HA 3.740 3.740 4.256 -0.516 RESID 44 (E): C 178.130 178.130 178.577 -0.447 RESID 44 (E): CA 59.400 59.400 57.921 1.479 RESID 44 (E): CB 29.550 29.550 29.939 -0.389 RESID 45 (Q): N 115.756 115.756 118.532 -2.776 RESID 45 (Q): HA 4.183 4.183 4.004 0.179 RESID 45 (Q): C 175.414 175.414 177.141 -1.727 RESID 45 (Q): CA 56.180 56.180 57.676 -1.496 RESID 45 (Q): CB 28.600 28.600 29.050 -0.450 RESID 45 (Q): H 7.516 7.516 7.456 0.060 RESID 46 (Y): N 117.860 117.860 118.195 -0.335 RESID 46 (Y): HA 4.663 4.663 4.365 0.298 RESID 46 (Y): C 175.500 175.500 177.021 -1.521 RESID 46 (Y): CA 58.486 58.486 59.352 -0.866 RESID 46 (Y): CB 41.470 41.470 38.394 3.076 RESID 46 (Y): H 6.996 6.996 7.214 -0.218 RESID 47 (D): N 121.683 121.683 120.637 1.046 RESID 47 (D): HA 4.700 4.700 4.724 -0.024 RESID 47 (D): C 175.610 175.610 175.090 0.520 RESID 47 (D): CA 56.700 56.700 56.713 -0.013 RESID 47 (D): CB 43.000 43.000 42.145 0.855 RESID 48 (V): N 118.628 118.628 116.808 1.820 RESID 48 (V): HA 5.034 5.034 4.831 0.203 RESID 48 (V): C 174.190 174.190 174.025 0.165 RESID 48 (V): CA 60.190 60.190 61.416 -1.226 RESID 48 (V): CB 36.100 36.100 35.981 0.119 RESID 48 (V): H 7.628 7.628 7.379 0.249 RESID 49 (L): N 128.190 128.190 123.458 4.732 RESID 49 (L): HA 5.603 5.603 5.410 0.193 RESID 49 (L): C 174.880 174.880 175.445 -0.565 RESID 49 (L): CA 52.240 52.240 53.598 -1.358 RESID 49 (L): CB 45.340 45.340 46.411 -1.071 RESID 49 (L): H 9.407 9.407 9.021 0.386 RESID 50 (I): N 124.550 124.550 120.469 4.081 RESID 50 (I): HA 5.700 5.700 5.135 0.565 RESID 50 (I): C 175.300 175.300 174.564 0.736 RESID 50 (I): CA 59.864 59.864 60.879 -1.015 RESID 50 (I): CB 40.250 40.250 41.367 -1.117 RESID 50 (I): H 9.238 9.238 9.219 0.019 RESID 51 (L): N 127.460 127.460 128.193 -0.733 RESID 51 (L): HA 6.185 6.185 5.869 0.316 RESID 51 (L): C 174.544 174.544 175.908 -1.364 RESID 51 (L): CA 52.820 52.820 53.590 -0.770 RESID 51 (L): CB 43.637 43.637 46.230 -2.593 RESID 51 (L): H 9.228 9.228 9.082 0.146 RESID 52 (G): N 107.760 107.760 111.079 -3.319 RESID 52 (G): C 174.710 174.710 172.342 2.368 RESID 52 (G): CA 43.870 43.870 43.980 -0.110 RESID 52 (G): H 8.860 8.860 8.931 -0.071 RESID 53 (I): N 123.890 123.890 119.740 4.150 RESID 53 (I): HA 5.270 5.270 4.892 0.378 RESID 53 (I): C 172.630 172.630 173.150 -0.520 RESID 53 (I): CA 56.680 56.680 56.683 -0.003 RESID 53 (I): CB 44.160 44.160 40.650 3.510 RESID 53 (I): H 8.458 8.458 8.043 0.415 RESID 54 (P): HA 5.388 5.388 4.803 0.585 RESID 54 (P): C 175.000 175.000 176.416 -1.416 RESID 54 (P): CA 61.600 61.600 61.822 -0.222 RESID 54 (P): CB 32.300 32.300 32.740 -0.440 RESID 55 (T): N 112.754 112.754 119.024 -6.270 RESID 55 (T): HA 4.452 4.452 4.756 -0.304 RESID 55 (T): C 172.480 172.480 174.279 -1.799 RESID 55 (T): CA 62.350 62.350 63.747 -1.397 RESID 55 (T): CB 70.230 70.230 69.769 0.461 RESID 55 (T): H 6.523 6.523 8.232 -1.709 RESID 56 (W): N 130.044 130.044 127.416 2.628 RESID 56 (W): HA 2.715 2.715 4.756 -2.041 RESID 56 (W): C 172.890 172.890 175.916 -3.026 RESID 56 (W): CA 56.650 56.650 56.464 0.186 RESID 56 (W): CB 33.000 33.000 31.812 1.188 RESID 56 (W): H 8.450 8.450 9.041 -0.591 RESID 57 (D): N 115.275 115.275 121.287 -6.012 RESID 57 (D): HA 4.352 4.352 4.361 -0.009 RESID 57 (D): C 173.660 173.660 175.193 -1.533 RESID 57 (D): CA 56.230 56.230 55.380 0.849 RESID 57 (D): CB 40.170 40.170 39.992 0.178 RESID 58 (F): N 112.840 112.840 117.599 -4.759 RESID 58 (F): HA 3.324 3.324 4.060 -0.736 RESID 58 (F): C 175.730 175.730 176.355 -0.625 RESID 58 (F): CA 58.823 58.823 57.672 1.151 RESID 58 (F): CB 34.754 34.754 37.256 -2.502 RESID 58 (F): H 7.640 7.640 8.419 -0.779 RESID 59 (G): N 104.940 104.940 106.802 -1.862 RESID 59 (G): C 173.750 173.750 173.537 0.213 RESID 59 (G): CA 46.290 46.290 45.143 1.147 RESID 59 (G): H 8.024 8.024 8.667 -0.643 RESID 60 (E): N 120.045 120.045 119.027 1.018 RESID 60 (E): HA 4.413 4.413 4.556 -0.143 RESID 60 (E): C 176.050 176.050 175.383 0.667 RESID 60 (E): CA 54.620 54.620 54.395 0.225 RESID 60 (E): CB 30.610 30.610 32.140 -1.530 RESID 61 (I): N 120.790 120.790 121.863 -1.073 RESID 61 (I): HA 3.467 3.467 4.341 -0.874 RESID 61 (I): C 175.130 175.130 176.111 -0.981 RESID 61 (I): CA 61.547 61.547 60.612 0.935 RESID 61 (I): CB 38.850 38.850 39.168 -0.318 RESID 61 (I): H 8.200 8.200 8.372 -0.172 RESID 62 (Q): N 124.520 124.520 124.842 -0.322 RESID 62 (Q): HA 3.956 3.956 4.158 -0.202 RESID 62 (Q): C 177.160 177.160 177.071 0.089 RESID 62 (Q): CA 57.610 57.610 55.925 1.685 RESID 62 (Q): CB 27.650 27.650 30.292 -2.642 RESID 62 (Q): H 5.667 5.667 8.867 -3.200 RESID 63 (E): N 124.570 124.570 126.325 -1.755 RESID 63 (E): HA 3.986 3.986 4.170 -0.184 RESID 63 (E): C 177.300 177.300 176.984 0.316 RESID 63 (E): CA 60.720 60.720 59.108 1.612 RESID 63 (E): CB 30.120 30.120 29.118 1.002 RESID 64 (D): N 119.060 119.060 119.913 -0.853 RESID 64 (D): HA 4.620 4.620 4.415 0.205 RESID 64 (D): C 179.180 179.180 177.498 1.682 RESID 64 (D): CA 57.950 57.950 57.052 0.898 RESID 64 (D): CB 40.950 40.950 40.192 0.758 RESID 65 (W): N 121.070 121.070 120.997 0.073 RESID 65 (W): HA 4.340 4.340 4.502 -0.162 RESID 65 (W): C 178.970 178.970 178.179 0.791 RESID 65 (W): CA 60.820 60.820 60.770 0.050 RESID 65 (W): CB 30.400 30.400 30.420 -0.020 RESID 65 (W): H 7.350 7.350 8.093 -0.743 RESID 66 (E): N 120.900 120.900 118.926 1.974 RESID 66 (E): HA 3.840 3.840 3.881 -0.041 RESID 66 (E): C 178.750 178.750 179.123 -0.373 RESID 66 (E): CA 60.000 60.000 59.453 0.547 RESID 66 (E): CB 28.860 28.860 29.269 -0.409 RESID 67 (A): N 119.130 119.130 120.047 -0.917 RESID 67 (A): HA 4.253 4.253 4.248 0.005 RESID 67 (A): C 179.410 179.410 179.179 0.231 RESID 67 (A): CA 54.580 54.580 54.787 -0.207 RESID 67 (A): CB 18.810 18.810 18.956 -0.146 RESID 67 (A): H 7.640 7.640 8.151 -0.511 RESID 68 (V): N 106.845 106.845 112.139 -5.294 RESID 68 (V): HA 4.810 4.810 4.485 0.325 RESID 68 (V): C 176.750 176.750 176.924 -0.174 RESID 68 (V): CA 59.610 59.610 62.685 -3.075 RESID 68 (V): CB 32.620 32.620 32.593 0.027 RESID 68 (V): H 7.219 7.219 7.554 -0.335 RESID 69 (W): N 127.630 127.630 123.975 3.655 RESID 69 (W): HA 4.238 4.238 4.255 -0.017 RESID 69 (W): C 178.670 178.670 177.022 1.648 RESID 69 (W): CA 61.220 61.220 62.706 -1.486 RESID 69 (W): CB 31.630 31.630 29.819 1.811 RESID 69 (W): H 7.832 7.832 8.480 -0.648 RESID 70 (D): N 114.544 114.544 118.300 -3.756 RESID 70 (D): HA 4.522 4.522 4.447 0.075 RESID 70 (D): C 178.670 178.670 179.000 -0.330 RESID 70 (D): CA 56.000 56.000 57.238 -1.238 RESID 70 (D): CB 39.850 39.850 40.962 -1.112 RESID 71 (Q): N 120.040 120.040 119.503 0.537 RESID 71 (Q): HA 4.184 4.184 4.100 0.084 RESID 71 (Q): C 178.910 178.910 178.838 0.072 RESID 71 (Q): CA 57.610 57.610 58.439 -0.829 RESID 71 (Q): CB 29.100 29.100 28.810 0.290 RESID 71 (Q): H 7.995 7.995 7.710 0.285 RESID 72 (L): N 117.400 117.400 118.148 -0.748 RESID 72 (L): HA 3.813 3.813 3.967 -0.154 RESID 72 (L): C 178.650 178.650 178.163 0.487 RESID 72 (L): CA 57.200 57.200 57.061 0.139 RESID 72 (L): CB 41.410 41.410 41.371 0.039 RESID 72 (L): H 7.450 7.450 7.716 -0.266 RESID 73 (D): N 115.750 115.750 117.466 -1.716 RESID 73 (D): HA 4.168 4.168 4.406 -0.238 RESID 73 (D): C 177.560 177.560 177.297 0.263 RESID 73 (D): CA 57.400 57.400 56.635 0.765 RESID 73 (D): CB 40.100 40.100 41.513 -1.413 RESID 74 (D): N 117.223 117.223 119.226 -2.003 RESID 74 (D): HA 4.703 4.703 4.634 0.069 RESID 74 (D): C 176.388 176.388 176.847 -0.459 RESID 74 (D): CA 54.500 54.500 54.464 0.036 RESID 74 (D): CB 41.700 41.700 41.603 0.097 RESID 75 (L): N 118.316 118.316 119.186 -0.870 RESID 75 (L): HA 4.285 4.285 4.386 -0.101 RESID 75 (L): C 176.820 176.820 176.278 0.542 RESID 75 (L): CA 54.400 54.400 54.503 -0.103 RESID 75 (L): CB 43.280 43.280 42.377 0.903 RESID 75 (L): H 6.960 6.960 7.364 -0.404 RESID 76 (N): N 123.045 123.045 119.245 3.800 RESID 76 (N): HA 4.890 4.890 4.859 0.031 RESID 76 (N): C 174.950 174.950 174.501 0.449 RESID 76 (N): CA 52.050 52.050 52.743 -0.693 RESID 76 (N): CB 37.500 37.500 38.331 -0.831 RESID 76 (N): H 9.890 9.890 8.898 0.992 RESID 77 (L): N 123.494 123.494 122.351 1.143 RESID 77 (L): HA 4.370 4.370 4.628 -0.258 RESID 77 (L): C 175.040 175.040 175.404 -0.364 RESID 77 (L): CA 52.250 52.250 53.791 -1.541 RESID 77 (L): CB 42.900 42.900 42.887 0.013 RESID 77 (L): H 8.730 8.730 7.597 1.133 RESID 78 (E): N 120.870 120.870 119.764 1.106 RESID 78 (E): HA 3.900 3.900 4.662 -0.762 RESID 78 (E): C 178.660 178.660 177.624 1.036 RESID 78 (E): CA 58.760 58.760 56.521 2.239 RESID 78 (E): CB 29.400 29.400 29.207 0.193 RESID 79 (G): N 113.240 113.240 112.775 0.465 RESID 79 (G): C 174.460 174.460 174.179 0.281 RESID 79 (G): CA 45.430 45.430 45.484 -0.055 RESID 79 (G): H 8.474 8.474 8.633 -0.159 RESID 80 (K): N 120.295 120.295 119.659 0.636 RESID 80 (K): HA 4.358 4.358 4.676 -0.318 RESID 80 (K): C 175.360 175.360 176.010 -0.650 RESID 80 (K): CA 56.970 56.970 55.471 1.499 RESID 80 (K): CB 33.200 33.200 34.228 -1.028 RESID 81 (I): N 122.400 122.400 122.480 -0.080 RESID 81 (I): HA 4.793 4.793 4.590 0.203 RESID 81 (I): C 174.760 174.760 175.452 -0.692 RESID 81 (I): CA 59.830 59.830 61.691 -1.861 RESID 81 (I): CB 38.700 38.700 38.793 -0.093 RESID 81 (I): H 7.400 7.400 7.864 -0.464 RESID 82 (V): N 127.840 127.840 126.352 1.488 RESID 82 (V): HA 5.262 5.262 4.928 0.334 RESID 82 (V): C 172.724 172.724 174.387 -1.663 RESID 82 (V): CA 60.410 60.410 60.690 -0.280 RESID 82 (V): CB 35.400 35.400 35.248 0.152 RESID 82 (V): H 8.790 8.790 8.776 0.014 RESID 83 (A): N 131.347 131.347 130.165 1.182 RESID 83 (A): HA 5.382 5.382 5.351 0.031 RESID 83 (A): C 175.750 175.750 176.459 -0.709 RESID 83 (A): CA 49.870 49.870 50.144 -0.274 RESID 83 (A): CB 23.450 23.450 20.641 2.809 RESID 83 (A): H 9.300 9.300 8.986 0.314 RESID 84 (L): N 124.200 124.200 126.714 -2.514 RESID 84 (L): HA 5.520 5.520 5.658 -0.138 RESID 84 (L): C 175.760 175.760 176.887 -1.127 RESID 84 (L): CA 53.500 53.500 53.980 -0.480 RESID 84 (L): CB 44.900 44.900 43.365 1.535 RESID 84 (L): H 10.287 10.287 9.073 1.214 RESID 85 (Y): N 115.912 115.912 118.913 -3.001 RESID 85 (Y): HA 4.960 4.960 5.369 -0.409 RESID 85 (Y): C 172.372 172.372 173.865 -1.493 RESID 85 (Y): CA 56.100 56.100 55.189 0.911 RESID 85 (Y): CB 43.030 43.030 41.608 1.422 RESID 85 (Y): H 9.257 9.257 8.881 0.376 RESID 86 (G): N 107.800 107.800 106.050 1.750 RESID 86 (G): C 170.330 170.330 171.462 -1.132 RESID 86 (G): CA 44.370 44.370 44.994 -0.624 RESID 86 (G): H 9.027 9.027 8.691 0.336 RESID 87 (L): N 123.458 123.458 118.756 4.702 RESID 87 (L): HA 5.465 5.465 5.283 0.182 RESID 87 (L): C 178.100 178.100 175.748 2.352 RESID 87 (L): CA 53.590 53.590 53.022 0.569 RESID 87 (L): CB 45.340 45.340 45.540 -0.200 RESID 87 (L): H 6.580 6.580 7.775 -1.195 RESID 88 (G): N 108.966 108.966 108.136 0.830 RESID 88 (G): C 172.820 172.820 171.501 1.319 RESID 88 (G): CA 46.660 46.660 45.133 1.527 RESID 88 (G): H 8.070 8.070 8.366 -0.296 RESID 89 (D): N 121.150 121.150 116.748 4.402 RESID 89 (D): HA 5.246 5.246 5.164 0.082 RESID 89 (D): C 176.220 176.220 176.174 0.046 RESID 89 (D): CA 52.470 52.470 52.690 -0.220 RESID 89 (D): CB 42.480 42.480 44.209 -1.729 RESID 90 (Q): N 123.970 123.970 122.108 1.862 RESID 90 (Q): HA 3.488 3.488 3.978 -0.490 RESID 90 (Q): C 173.646 173.646 176.107 -2.461 RESID 90 (Q): CA 58.310 58.310 57.191 1.119 RESID 90 (Q): CB 28.210 28.210 28.647 -0.437 RESID 90 (Q): H 8.623 8.623 8.675 -0.052 RESID 91 (L): N 118.017 118.017 120.201 -2.184 RESID 91 (L): HA 4.375 4.375 3.959 0.416 RESID 91 (L): C 180.160 180.160 178.571 1.589 RESID 91 (L): CA 56.060 56.060 56.390 -0.330 RESID 91 (L): CB 41.550 41.550 41.911 -0.361 RESID 91 (L): H 7.046 7.046 8.687 -1.641 RESID 92 (G): N 110.028 110.028 103.980 6.048 RESID 92 (G): C 174.912 174.912 174.017 0.895 RESID 92 (G): CA 46.180 46.180 44.671 1.509 RESID 92 (G): H 9.238 9.238 8.349 0.889 RESID 93 (Y): N 115.910 115.910 118.680 -2.770 RESID 93 (Y): HA 5.009 5.009 4.142 0.867 RESID 93 (Y): C 176.850 176.850 175.444 1.406 RESID 93 (Y): CA 56.730 56.730 55.788 0.942 RESID 93 (Y): CB 38.130 38.130 38.159 -0.029 RESID 93 (Y): H 6.962 6.962 7.316 -0.354 RESID 94 (G): N 111.630 111.630 109.412 2.218 RESID 94 (G): C 177.777 177.777 175.308 2.469 RESID 94 (G): CA 50.030 50.030 46.725 3.305 RESID 94 (G): H 7.835 7.835 8.110 -0.275 RESID 95 (E): N 122.450 122.450 120.140 2.310 RESID 95 (E): HA 3.918 3.918 4.066 -0.148 RESID 95 (E): C 175.300 175.300 177.764 -2.464 RESID 95 (E): CA 58.100 58.100 59.069 -0.969 RESID 95 (E): CB 27.511 27.511 29.009 -1.498 RESID 96 (W): N 118.790 118.790 115.529 3.261 RESID 96 (W): HA 5.444 5.444 4.788 0.656 RESID 96 (W): C 179.280 179.280 176.664 2.616 RESID 96 (W): CA 57.015 57.015 55.209 1.806 RESID 96 (W): CB 30.020 30.020 29.989 0.031 RESID 96 (W): H 8.070 8.070 7.482 0.588 RESID 97 (F): N 128.067 128.067 121.998 6.069 RESID 97 (F): HA 5.305 5.305 4.322 0.983 RESID 97 (F): C 173.227 173.227 176.096 -2.869 RESID 97 (F): CA 56.720 56.720 59.895 -3.175 RESID 97 (F): CB 39.940 39.940 39.642 0.297 RESID 97 (F): H 7.165 7.165 8.036 -0.871 RESID 98 (L): N 114.306 114.306 122.544 -8.238 RESID 98 (L): HA 3.490 3.490 3.683 -0.193 RESID 98 (L): C 179.365 179.365 177.522 1.843 RESID 98 (L): CA 55.460 55.460 55.467 -0.007 RESID 98 (L): CB 38.230 38.230 38.995 -0.765 RESID 98 (L): H 7.453 7.453 8.458 -1.005 RESID 99 (D): N 122.354 122.354 120.856 1.498 RESID 99 (D): HA 3.933 3.933 4.349 -0.416 RESID 99 (D): C 178.800 178.800 177.231 1.569 RESID 99 (D): CA 59.180 59.180 57.616 1.564 RESID 99 (D): CB 40.430 40.430 41.275 -0.845 RESID 100 (A): N 118.568 118.568 121.587 -3.019 RESID 100 (A): HA 3.840 3.840 4.074 -0.234 RESID 100 (A): C 178.500 178.500 179.152 -0.652 RESID 100 (A): CA 54.916 54.916 55.154 -0.238 RESID 100 (A): CB 19.660 19.660 18.493 1.167 RESID 100 (A): H 8.682 8.682 7.799 0.883 RESID 101 (L): N 118.815 118.815 120.755 -1.940 RESID 101 (L): HA 3.680 3.680 3.999 -0.319 RESID 101 (L): C 178.930 178.930 178.903 0.027 RESID 101 (L): CA 57.700 57.700 57.719 -0.019 RESID 101 (L): CB 42.400 42.400 41.547 0.853 RESID 101 (L): H 6.637 6.637 7.380 -0.743 RESID 102 (G): N 103.700 103.700 106.518 -2.818 RESID 102 (G): C 175.530 175.530 176.174 -0.644 RESID 102 (G): CA 48.000 48.000 47.306 0.694 RESID 102 (G): H 7.330 7.330 8.170 -0.840 RESID 103 (M): N 120.330 120.330 121.681 -1.351 RESID 103 (M): HA 4.254 4.254 4.226 0.028 RESID 103 (M): C 179.688 179.688 178.668 1.020 RESID 103 (M): CA 59.615 59.615 59.603 0.012 RESID 103 (M): CB 33.290 33.290 32.614 0.676 RESID 103 (M): H 8.407 8.407 8.254 0.153 RESID 104 (L): N 123.450 123.450 119.728 3.722 RESID 104 (L): HA 4.196 4.196 3.680 0.516 RESID 104 (L): C 177.620 177.620 178.763 -1.143 RESID 104 (L): CA 57.970 57.970 57.911 0.059 RESID 104 (L): CB 41.300 41.300 41.262 0.038 RESID 104 (L): H 8.330 8.330 8.691 -0.361 RESID 105 (H): N 119.040 119.040 119.401 -0.361 RESID 105 (H): HA 3.877 3.877 4.102 -0.225 RESID 105 (H): C 177.100 177.100 177.054 0.046 RESID 105 (H): CA 60.970 60.970 60.867 0.103 RESID 105 (H): CB 28.593 28.593 29.847 -1.254 RESID 105 (H): H 8.050 8.050 8.474 -0.424 RESID 106 (D): N 119.950 119.950 119.240 0.710 RESID 106 (D): HA 4.330 4.330 4.518 -0.188 RESID 106 (D): C 179.300 179.300 178.382 0.918 RESID 106 (D): CA 57.810 57.810 56.599 1.212 RESID 106 (D): CB 40.400 40.400 41.217 -0.817 RESID 107 (K): N 122.060 122.060 120.836 1.224 RESID 107 (K): HA 4.133 4.133 4.032 0.101 RESID 107 (K): C 178.100 178.100 178.984 -0.884 RESID 107 (K): CA 58.200 58.200 58.712 -0.512 RESID 107 (K): CB 32.360 32.360 32.202 0.158 RESID 108 (L): N 115.610 115.610 117.872 -2.262 RESID 108 (L): HA 4.068 4.068 4.114 -0.046 RESID 108 (L): C 178.866 178.866 178.260 0.606 RESID 108 (L): CA 55.954 55.954 56.794 -0.840 RESID 108 (L): CB 42.160 42.160 41.586 0.574 RESID 108 (L): H 7.828 7.828 8.405 -0.577 RESID 109 (S): N 116.362 116.362 115.043 1.319 RESID 109 (S): HA 4.299 4.299 4.303 -0.004 RESID 109 (S): C 175.660 175.660 176.729 -1.069 RESID 109 (S): CA 62.350 62.350 61.054 1.296 RESID 109 (S): CB 62.815 62.815 62.866 -0.051 RESID 109 (S): H 8.278 8.278 8.658 -0.380 RESID 110 (T): N 110.230 110.230 116.197 -5.967 RESID 110 (T): HA 4.615 4.615 4.237 0.378 RESID 110 (T): C 175.990 175.990 175.473 0.517 RESID 110 (T): CA 62.090 62.090 64.240 -2.150 RESID 110 (T): CB 68.800 68.800 68.826 -0.026 RESID 110 (T): H 7.211 7.211 7.630 -0.419 RESID 111 (K): N 119.900 119.900 120.117 -0.217 RESID 111 (K): HA 4.512 4.512 4.395 0.117 RESID 111 (K): C 176.916 176.916 176.391 0.525 RESID 111 (K): CA 55.654 55.654 55.083 0.571 RESID 111 (K): CB 30.843 30.843 32.029 -1.186 RESID 112 (G): N 107.910 107.910 107.956 -0.046 RESID 112 (G): C 176.250 176.250 174.109 2.141 RESID 112 (G): CA 47.040 47.040 45.705 1.335 RESID 112 (G): H 8.366 8.366 7.592 0.774 RESID 113 (V): N 113.530 113.530 116.189 -2.659 RESID 113 (V): HA 4.474 4.474 4.546 -0.072 RESID 113 (V): C 174.630 174.630 174.810 -0.180 RESID 113 (V): CA 59.450 59.450 60.664 -1.214 RESID 113 (V): CB 32.550 32.550 33.080 -0.530 RESID 113 (V): H 6.903 6.903 6.963 -0.060 RESID 114 (K): N 123.020 123.020 119.272 3.748 RESID 114 (K): HA 4.505 4.505 4.518 -0.013 RESID 114 (K): C 175.000 175.000 174.759 0.241 RESID 114 (K): CA 54.200 54.200 54.407 -0.207 RESID 114 (K): CB 33.340 33.340 34.722 -1.382 RESID 115 (F): N 123.290 123.290 120.332 2.958 RESID 115 (F): HA 5.713 5.713 5.724 -0.011 RESID 115 (F): C 177.605 177.605 176.390 1.215 RESID 115 (F): CA 58.610 58.610 56.746 1.864 RESID 115 (F): CB 41.000 41.000 41.841 -0.841 RESID 115 (F): H 8.494 8.494 8.504 -0.010 RESID 116 (V): N 115.790 115.790 115.214 0.576 RESID 116 (V): HA 4.492 4.492 4.352 0.140 RESID 116 (V): C 175.414 175.414 175.976 -0.562 RESID 116 (V): CA 58.986 58.986 59.442 -0.456 RESID 116 (V): CB 34.100 34.100 34.484 -0.385 RESID 116 (V): H 8.889 8.889 8.356 0.533 RESID 117 (G): N 108.300 108.300 107.889 0.411 RESID 117 (G): C 176.180 176.180 174.721 1.459 RESID 117 (G): CA 47.800 47.800 45.559 2.241 RESID 117 (G): H 9.810 9.810 8.635 1.175 RESID 118 (Y): N 120.050 120.050 119.337 0.713 RESID 118 (Y): HA 4.954 4.954 4.795 0.159 RESID 118 (Y): C 177.450 177.450 175.942 1.508 RESID 118 (Y): CA 56.240 56.240 57.416 -1.176 RESID 118 (Y): CB 36.110 36.110 39.227 -3.117 RESID 118 (Y): H 8.592 8.592 7.454 1.138 RESID 119 (W): N 125.500 125.500 120.804 4.696 RESID 119 (W): HA 6.028 6.028 5.098 0.930 RESID 119 (W): C 173.090 173.090 174.190 -1.100 RESID 119 (W): CA 53.900 53.900 54.323 -0.423 RESID 119 (W): CB 36.250 36.250 33.028 3.222 RESID 119 (W): H 7.926 7.926 8.191 -0.265 RESID 120 (P): HA 4.810 4.810 4.846 -0.036 RESID 120 (P): CA 63.680 63.680 62.707 0.973 RESID 120 (P): CB 32.250 32.250 32.540 -0.290 RESID 121 (T): N 109.114 109.114 112.049 -2.935 RESID 121 (T): HA 4.142 4.142 3.291 0.851 RESID 121 (T): C 176.300 176.300 175.155 1.145 RESID 121 (T): CA 61.230 61.230 63.553 -2.323 RESID 121 (T): CB 69.890 69.890 68.388 1.502 RESID 121 (T): H 7.356 7.356 8.490 -1.134 RESID 122 (E): N 123.980 123.980 122.330 1.650 RESID 122 (E): HA 4.238 4.238 4.064 0.174 RESID 122 (E): C 177.830 177.830 177.586 0.244 RESID 122 (E): CA 58.230 58.230 57.469 0.761 RESID 122 (E): CB 29.770 29.770 29.926 -0.156 RESID 123 (G): N 114.570 114.570 112.500 2.070 RESID 123 (G): C 173.700 173.700 173.761 -0.061 RESID 123 (G): CA 45.400 45.400 45.624 -0.224 RESID 123 (G): H 9.181 9.181 8.920 0.261 RESID 124 (Y): N 118.923 118.923 119.549 -0.626 RESID 124 (Y): HA 5.310 5.310 4.828 0.482 RESID 124 (Y): C 175.680 175.680 174.566 1.114 RESID 124 (Y): CA 56.470 56.470 57.359 -0.889 RESID 124 (Y): CB 41.000 41.000 42.115 -1.115 RESID 124 (Y): H 7.877 7.877 7.643 0.234 RESID 125 (E): N 124.890 124.890 122.601 2.289 RESID 125 (E): HA 4.700 4.700 4.683 0.017 RESID 125 (E): C 172.880 172.880 175.036 -2.156 RESID 125 (E): CA 55.430 55.430 55.621 -0.191 RESID 125 (E): CB 31.420 31.420 31.741 -0.321 RESID 126 (F): N 119.166 119.166 118.559 0.607 RESID 126 (F): HA 4.809 4.809 4.402 0.407 RESID 126 (F): C 173.750 173.750 174.953 -1.203 RESID 126 (F): CA 56.790 56.790 58.408 -1.618 RESID 126 (F): CB 40.050 40.050 39.554 0.496 RESID 126 (F): H 7.716 7.716 8.291 -0.575 RESID 127 (T): N 106.800 106.800 113.795 -6.995 RESID 127 (T): HA 4.400 4.400 3.340 1.060 RESID 127 (T): C 175.300 175.300 174.202 1.098 RESID 127 (T): CA 61.100 61.100 63.168 -2.068 RESID 127 (T): CB 70.600 70.600 67.812 2.788 RESID 127 (T): H 7.220 7.220 6.785 0.435 RESID 128 (S): N 118.360 118.360 115.792 2.568 RESID 128 (S): HA 4.680 4.680 4.787 -0.107 RESID 128 (S): C 175.720 175.720 173.932 1.788 RESID 128 (S): CA 56.250 56.250 56.828 -0.578 RESID 128 (S): CB 65.635 65.635 64.437 1.198 RESID 128 (S): H 7.411 7.411 8.115 -0.704 RESID 129 (P): HA 4.775 4.775 4.726 0.049 RESID 129 (P): CA 62.500 62.500 63.956 -1.456 RESID 129 (P): CB 32.400 32.400 32.456 -0.056 RESID 130 (K): N 122.014 122.014 120.503 1.511 RESID 130 (K): HA 4.233 4.233 4.336 -0.103 RESID 130 (K): CA 61.700 61.700 58.787 2.913 RESID 130 (K): CB 30.570 30.570 31.066 -0.496 RESID 131 (P): HA 4.518 4.518 4.558 -0.040 RESID 131 (P): C 174.000 174.000 175.212 -1.212 RESID 131 (P): CA 64.700 64.700 62.467 2.233 RESID 131 (P): CB 31.200 31.200 30.312 0.888 RESID 132 (V): N 113.260 113.260 117.753 -4.493 RESID 132 (V): HA 5.200 5.200 5.027 0.173 RESID 132 (V): C 175.210 175.210 175.061 0.149 RESID 132 (V): CA 59.620 59.620 59.845 -0.225 RESID 132 (V): CB 34.980 34.980 35.934 -0.954 RESID 132 (V): H 6.697 6.697 7.684 -0.987 RESID 133 (I): N 119.940 119.940 116.980 2.960 RESID 133 (I): HA 4.380 4.380 4.489 -0.109 RESID 133 (I): C 175.440 175.440 175.646 -0.206 RESID 133 (I): CA 60.450 60.450 58.202 2.248 RESID 133 (I): CB 42.100 42.100 40.837 1.263 RESID 133 (I): H 8.756 8.756 8.513 0.243 RESID 134 (A): N 122.632 122.632 123.735 -1.103 RESID 134 (A): HA 3.960 3.960 3.770 0.190 RESID 134 (A): C 178.312 178.312 177.525 0.787 RESID 134 (A): CA 53.080 53.080 54.658 -1.578 RESID 134 (A): CB 16.836 16.836 17.539 -0.703 RESID 134 (A): H 8.523 8.523 8.269 0.254 RESID 135 (D): N 117.366 117.366 122.261 -4.895 RESID 135 (D): HA 4.252 4.252 4.671 -0.419 RESID 135 (D): C 176.387 176.387 176.914 -0.527 RESID 135 (D): CA 55.210 55.210 53.514 1.696 RESID 135 (D): CB 39.700 39.700 41.553 -1.853 RESID 136 (G): N 104.310 104.310 107.743 -3.433 RESID 136 (G): C 174.922 174.922 174.917 0.005 RESID 136 (G): CA 45.100 45.100 45.506 -0.406 RESID 136 (G): H 7.610 7.610 8.276 -0.666 RESID 137 (Q): N 118.784 118.784 117.374 1.410 RESID 137 (Q): HA 4.055 4.055 4.494 -0.439 RESID 137 (Q): C 176.390 176.390 175.530 0.860 RESID 137 (Q): CA 57.640 57.640 55.908 1.732 RESID 137 (Q): CB 30.230 30.230 29.811 0.419 RESID 137 (Q): H 7.870 7.870 7.792 0.078 RESID 138 (L): N 118.040 118.040 119.544 -1.504 RESID 138 (L): HA 4.987 4.987 5.084 -0.097 RESID 138 (L): C 175.913 175.913 175.444 0.469 RESID 138 (L): CA 53.600 53.600 53.151 0.449 RESID 138 (L): CB 46.400 46.400 44.158 2.242 RESID 138 (L): H 7.356 7.356 7.235 0.121 RESID 139 (F): N 119.060 119.060 120.459 -1.399 RESID 139 (F): HA 5.310 5.310 4.852 0.458 RESID 139 (F): C 178.780 178.780 177.651 1.129 RESID 139 (F): CA 56.850 56.850 57.433 -0.583 RESID 139 (F): CB 43.460 43.460 39.631 3.829 RESID 139 (F): H 10.094 10.094 8.966 1.128 RESID 140 (V): N 109.690 109.690 115.268 -5.578 RESID 140 (V): HA 3.481 3.481 3.377 0.104 RESID 140 (V): C 172.790 172.790 175.597 -2.807 RESID 140 (V): CA 62.000 62.000 64.061 -2.061 RESID 140 (V): CB 30.550 30.550 31.431 -0.881 RESID 140 (V): H 7.470 7.470 8.070 -0.600 RESID 141 (G): N 107.060 107.060 105.103 1.957 RESID 141 (G): C 171.513 171.513 172.614 -1.101 RESID 141 (G): CA 45.430 45.430 44.438 0.992 RESID 141 (G): H 7.137 7.137 7.319 -0.182 RESID 142 (L): N 117.863 117.863 120.955 -3.092 RESID 142 (L): HA 2.975 2.975 4.092 -1.117 RESID 142 (L): C 173.640 173.640 175.099 -1.459 RESID 142 (L): CA 55.920 55.920 54.703 1.217 RESID 142 (L): CB 37.550 37.550 42.135 -4.585 RESID 142 (L): H 7.517 7.517 7.811 -0.294 RESID 143 (A): N 126.990 126.990 129.040 -2.050 RESID 143 (A): HA 4.277 4.277 4.728 -0.451 RESID 143 (A): C 175.730 175.730 175.810 -0.080 RESID 143 (A): CA 49.440 49.440 50.222 -0.782 RESID 143 (A): CB 23.310 23.310 19.916 3.394 RESID 143 (A): H 5.186 5.186 8.186 -3.000 RESID 144 (L): N 125.477 125.477 123.760 1.717 RESID 144 (L): HA 4.780 4.780 4.710 0.070 RESID 144 (L): C 174.473 174.473 175.044 -0.571 RESID 144 (L): CA 53.240 53.240 53.594 -0.354 RESID 144 (L): CB 45.300 45.300 45.727 -0.427 RESID 144 (L): H 8.758 8.758 8.174 0.584 RESID 145 (D): N 118.915 118.915 118.852 0.063 RESID 145 (D): HA 5.532 5.532 5.295 0.237 RESID 145 (D): C 176.470 176.470 175.991 0.479 RESID 145 (D): CA 52.630 52.630 52.996 -0.366 RESID 145 (D): CB 43.000 43.000 44.269 -1.269 RESID 146 (E): N 124.813 124.813 123.548 1.265 RESID 146 (E): HA 4.376 4.376 4.519 -0.143 RESID 146 (E): C 177.290 177.290 176.507 0.783 RESID 146 (E): CA 56.120 56.120 56.059 0.061 RESID 146 (E): CB 30.150 30.150 29.454 0.696 RESID 147 (T): N 118.328 118.328 114.119 4.209 RESID 147 (T): HA 4.200 4.200 4.715 -0.515 RESID 147 (T): C 175.683 175.683 174.614 1.069 RESID 147 (T): CA 66.250 66.250 63.325 2.925 RESID 147 (T): CB 69.600 69.600 70.186 -0.586 RESID 147 (T): H 8.562 8.562 8.667 -0.105 RESID 148 (N): N 115.550 115.550 117.392 -1.842 RESID 148 (N): HA 4.987 4.987 4.784 0.203 RESID 148 (N): C 175.870 175.870 175.517 0.353 RESID 148 (N): CA 53.700 53.700 54.352 -0.652 RESID 148 (N): CB 41.880 41.880 40.061 1.819 RESID 148 (N): H 9.118 9.118 8.972 0.146 RESID 149 (Q): N 117.400 117.400 119.575 -2.175 RESID 149 (Q): HA 4.843 4.843 4.355 0.488 RESID 149 (Q): C 177.780 177.780 176.189 1.591 RESID 149 (Q): CA 53.900 53.900 55.156 -1.256 RESID 149 (Q): CB 29.300 29.300 29.046 0.254 RESID 149 (Q): H 7.555 7.555 8.061 -0.506 RESID 150 (Y): N 120.674 120.674 117.724 2.950 RESID 150 (Y): HA 4.528 4.528 4.346 0.182 RESID 150 (Y): C 177.830 177.830 176.590 1.240 RESID 150 (Y): CA 58.487 58.487 58.290 0.197 RESID 150 (Y): CB 36.600 36.600 36.883 -0.283 RESID 150 (Y): H 6.983 6.983 7.796 -0.813 RESID 151 (D): N 120.810 120.810 119.348 1.462 RESID 151 (D): HA 4.515 4.515 4.648 -0.133 RESID 151 (D): C 176.400 176.400 177.151 -0.751 RESID 151 (D): CA 55.400 55.400 55.877 -0.477 RESID 151 (D): CB 39.080 39.080 41.317 -2.237 RESID 152 (L): N 118.083 118.083 113.093 4.990 RESID 152 (L): HA 4.676 4.676 4.714 -0.038 RESID 152 (L): C 178.470 178.470 178.339 0.131 RESID 152 (L): CA 54.600 54.600 55.789 -1.189 RESID 152 (L): CB 42.600 42.600 43.115 -0.516 RESID 152 (L): H 7.453 7.453 7.437 0.016 RESID 153 (S): N 116.407 116.407 118.402 -1.995 RESID 153 (S): HA 3.960 3.960 4.048 -0.088 RESID 153 (S): C 174.590 174.590 175.684 -1.094 RESID 153 (S): CA 63.400 63.400 63.690 -0.290 RESID 153 (S): CB 63.100 63.100 62.784 0.316 RESID 153 (S): H 7.360 7.360 8.583 -1.223 RESID 154 (D): N 121.960 121.960 120.620 1.340 RESID 154 (D): HA 4.310 4.310 4.323 -0.013 RESID 154 (D): C 178.640 178.640 177.695 0.945 RESID 154 (D): CA 59.000 59.000 57.360 1.640 RESID 154 (D): CB 39.570 39.570 40.978 -1.408 RESID 155 (E): N 121.310 121.310 118.892 2.418 RESID 155 (E): HA 4.185 4.185 4.049 0.136 RESID 155 (E): C 179.600 179.600 178.907 0.693 RESID 155 (E): CA 59.450 59.450 58.945 0.505 RESID 155 (E): CB 29.400 29.400 29.452 -0.052 RESID 156 (R): N 121.394 121.394 119.068 2.326 RESID 156 (R): HA 4.300 4.300 4.264 0.036 RESID 156 (R): C 177.330 177.330 178.729 -1.399 RESID 156 (R): CA 60.460 60.460 58.696 1.764 RESID 156 (R): CB 30.760 30.760 30.289 0.471 RESID 157 (I): N 118.390 118.390 121.298 -2.908 RESID 157 (I): HA 3.434 3.434 3.752 -0.318 RESID 157 (I): C 178.814 178.814 177.758 1.056 RESID 157 (I): CA 66.694 66.694 65.716 0.978 RESID 157 (I): CB 38.853 38.853 37.801 1.052 RESID 157 (I): H 8.966 8.966 7.553 1.413 RESID 158 (Q): N 120.060 120.060 118.633 1.427 RESID 158 (Q): HA 3.956 3.956 3.971 -0.015 RESID 158 (Q): C 178.843 178.843 178.967 -0.124 RESID 158 (Q): CA 60.600 60.600 58.934 1.666 RESID 158 (Q): CB 28.390 28.390 27.901 0.489 RESID 158 (Q): H 8.394 8.394 7.870 0.524 RESID 159 (S): N 115.613 115.613 115.915 -0.302 RESID 159 (S): HA 4.455 4.455 4.371 0.084 RESID 159 (S): C 177.330 177.330 176.811 0.519 RESID 159 (S): CA 62.400 62.400 61.078 1.322 RESID 159 (S): CB 63.760 63.760 63.415 0.345 RESID 159 (S): H 8.460 8.460 7.947 0.513 RESID 160 (W): N 126.820 126.820 125.053 1.767 RESID 160 (W): HA 4.465 4.465 4.141 0.324 RESID 160 (W): C 178.050 178.050 177.517 0.533 RESID 160 (W): CA 62.700 62.700 61.887 0.813 RESID 160 (W): CB 29.360 29.360 29.362 -0.002 RESID 160 (W): H 9.318 9.318 8.522 0.796 RESID 161 (C): N 116.750 116.750 117.759 -1.009 RESID 161 (C): HA 3.883 3.883 3.735 0.148 RESID 161 (C): C 176.270 176.270 177.016 -0.746 RESID 161 (C): CA 65.360 65.360 64.329 1.031 RESID 161 (C): CB 27.880 27.880 27.023 0.857 RESID 161 (C): H 8.950 8.950 9.123 -0.173 RESID 162 (E): N 118.096 118.096 118.969 -0.873 RESID 162 (E): HA 3.930 3.930 4.052 -0.122 RESID 162 (E): C 178.680 178.680 177.708 0.972 RESID 162 (E): CA 59.730 59.730 59.072 0.658 RESID 162 (E): CB 29.430 29.430 29.510 -0.080 RESID 163 (Q): N 120.790 120.790 118.070 2.720 RESID 163 (Q): HA 4.177 4.177 4.119 0.058 RESID 163 (Q): C 179.690 179.690 178.009 1.681 RESID 163 (Q): CA 59.540 59.540 58.177 1.363 RESID 163 (Q): CB 29.000 29.000 28.912 0.088 RESID 163 (Q): H 8.205 8.205 7.517 0.688 RESID 164 (I): N 114.860 114.860 118.927 -4.067 RESID 164 (I): HA 4.043 4.043 3.860 0.183 RESID 164 (I): C 178.680 178.680 177.369 1.311 RESID 164 (I): CA 66.210 66.210 64.026 2.184 RESID 164 (I): CB 37.700 37.700 37.597 0.103 RESID 164 (I): H 9.005 9.005 8.017 0.988 RESID 165 (L): N 123.900 123.900 116.146 7.754 RESID 165 (L): HA 4.150 4.150 4.200 -0.050 RESID 165 (L): C 180.520 180.520 177.321 3.199 RESID 165 (L): CA 58.300 58.300 57.245 1.055 RESID 165 (L): CB 41.050 41.050 41.286 -0.236 RESID 165 (L): H 7.825 7.825 8.026 -0.201 RESID 166 (N): N 120.112 120.112 117.731 2.381 RESID 166 (N): HA 4.583 4.583 4.774 -0.191 RESID 166 (N): C 178.440 178.440 177.121 1.319 RESID 166 (N): CA 56.420 56.420 55.770 0.650 RESID 166 (N): CB 38.420 38.420 39.827 -1.407 RESID 166 (N): H 7.760 7.760 7.907 -0.147 RESID 167 (E): N 121.370 121.370 122.112 -0.742 RESID 167 (E): HA 4.103 4.103 3.970 0.133 RESID 167 (E): C 180.332 180.332 179.297 1.035 RESID 167 (E): CA 60.150 60.150 59.916 0.234 RESID 167 (E): CB 31.020 31.020 29.680 1.340 RESID 168 (M): N 118.532 118.532 117.307 1.225 RESID 168 (M): HA 4.015 4.015 4.210 -0.195 RESID 168 (M): C 176.600 176.600 178.177 -1.577 RESID 168 (M): CA 59.300 59.300 59.580 -0.280 RESID 168 (M): CB 33.400 33.400 32.689 0.711 RESID 168 (M): H 8.718 8.718 8.470 0.248 RESID 169 (A): N 121.922 121.922 122.024 -0.102 RESID 169 (A): HA 4.174 4.174 4.159 0.015 RESID 169 (A): C 179.410 179.410 179.678 -0.268 RESID 169 (A): CA 54.400 54.400 54.779 -0.379 RESID 169 (A): CB 18.410 18.410 18.486 -0.076 RESID 169 (A): H 7.448 7.448 7.803 -0.355 RESID 170 (E): N 117.300 117.300 116.774 0.526 RESID 170 (E): HA 4.095 4.095 4.065 0.030 RESID 170 (E): C 177.470 177.470 179.356 -1.886 RESID 170 (E): CA 57.950 57.950 58.926 -0.976 RESID 170 (E): CB 29.775 29.775 29.355 0.420 RESID 171 (H): N 117.944 117.944 119.529 -1.585 RESID 171 (H): HA 4.500 4.500 4.361 0.139 RESID 171 (H): C 175.120 175.120 176.798 -1.678 RESID 171 (H): CA 57.200 57.200 59.213 -2.013 RESID 171 (H): CB 30.600 30.600 30.124 0.476 RESID 171 (H): H 7.788 7.788 7.946 -0.158 RESID 172 (Y): N 120.040 120.040 117.738 2.302 RESID 172 (Y): HA 4.593 4.593 4.527 0.066 RESID 172 (Y): C 174.612 174.612 175.330 -0.718 RESID 172 (Y): CA 57.980 57.980 58.381 -0.401 RESID 172 (Y): CB 38.980 38.980 38.597 0.383 RESID 172 (Y): H 7.820 7.820 8.043 -0.223 N HA C CA CB H RESID 3 (M): 2.129 0.225 -0.481 0.394 -3.026 -0.391 RESID 4 (G): 6.483 ----- -1.712 -0.708 ----- 0.125 RESID 5 (L): 2.872 1.147 1.389 0.961 2.853 0.289 RESID 6 (F): -0.778 -0.019 -1.604 -1.112 -0.301 -0.301 RESID 7 (Y): 0.353 0.017 -2.137 -0.993 0.124 -0.097 RESID 8 (G): 1.747 ----- -0.263 -0.622 ----- -1.409 RESID 9 (S): 1.759 0.072 0.515 0.308 1.583 1.038 RESID 10 (S): 10.483 0.092 -0.492 2.053 0.619 2.565 RESID 11 (T): 2.024 0.503 -0.683 -1.484 -0.925 1.359 RESID 12 (C): -7.069 0.003 1.195 2.283 0.877 -0.608 RESID 13 (Y): 7.768 -0.164 3.146 5.781 -0.527 3.396 RESID 14 (T): 11.778 -0.025 1.484 1.487 -0.357 3.348 RESID 15 (E): -0.173 -0.271 -2.082 -0.240 1.171 ----- RESID 16 (M): 1.728 -0.095 1.249 0.024 0.145 0.032 RESID 17 (A): 0.202 -0.016 -0.804 0.059 -0.069 -0.174 RESID 18 (A): 0.009 -0.052 -0.053 -0.188 0.962 -0.602 RESID 19 (E): -1.446 -0.227 -0.819 0.215 -0.097 ----- RESID 20 (K): -0.117 0.061 0.047 0.058 0.393 ----- RESID 21 (I): 0.376 -0.297 -0.596 0.070 0.438 -0.530 RESID 22 (R): 0.208 -0.290 -0.812 -0.004 -0.778 ----- RESID 23 (D): -0.535 -0.047 -0.448 -0.413 -0.616 ----- RESID 24 (I): 1.881 0.011 0.362 -0.798 0.111 -0.208 RESID 25 (I): 4.108 -0.222 0.032 2.677 -0.737 0.369 RESID 26 (G): 3.722 ----- 1.451 -0.337 ----- 0.228 RESID 27 (P): ----- -0.379 0.027 1.178 0.163 ----- RESID 28 (E): -1.679 0.061 -0.319 -0.451 -0.919 ----- RESID 29 (L): 8.167 -0.067 0.131 0.739 1.078 0.345 RESID 30 (V): -2.016 -0.161 -1.430 -0.634 1.459 -0.598 RESID 31 (T): 2.247 -0.213 -0.442 0.781 -0.385 -0.401 RESID 32 (L): 0.912 0.086 0.034 0.058 1.130 0.058 RESID 33 (H): -0.267 -0.405 -1.791 0.088 0.527 0.321 RESID 34 (N): 0.449 -0.620 2.275 -0.589 -0.666 0.245 RESID 35 (L): 2.534 0.095 -0.158 0.220 1.490 0.531 RESID 36 (K): 4.143 -0.110 -0.898 0.881 0.744 ----- RESID 37 (D): -3.200 -0.042 -0.143 0.075 1.022 ----- RESID 38 (D): 0.583 0.019 -1.165 -1.687 -0.315 ----- RESID 39 (S): -2.656 -0.058 0.811 -1.806 1.181 -0.225 RESID 40 (P): ----- -0.234 -1.079 -0.161 -0.376 ----- RESID 41 (K): 0.984 -0.132 1.009 -1.091 0.251 ----- RESID 42 (L): 1.875 -0.170 0.070 -0.089 1.565 0.132 RESID 43 (M): 2.036 -0.707 0.917 1.735 0.825 0.162 RESID 44 (E): -6.658 -0.516 -0.447 1.479 -0.389 ----- RESID 45 (Q): -2.776 0.179 -1.727 -1.496 -0.450 0.060 RESID 46 (Y): -0.335 0.298 -1.521 -0.866 3.076 -0.218 RESID 47 (D): 1.046 -0.024 0.520 -0.013 0.855 ----- RESID 48 (V): 1.820 0.203 0.165 -1.226 0.119 0.249 RESID 49 (L): 4.732 0.193 -0.565 -1.358 -1.071 0.386 RESID 50 (I): 4.081 0.565 0.736 -1.015 -1.117 0.019 RESID 51 (L): -0.733 0.316 -1.364 -0.770 -2.593 0.146 RESID 52 (G): -3.319 ----- 2.368 -0.110 ----- -0.071 RESID 53 (I): 4.150 0.378 -0.520 -0.003 3.510 0.415 RESID 54 (P): ----- 0.585 -1.416 -0.222 -0.440 ----- RESID 55 (T): -6.270 -0.304 -1.799 -1.397 0.461 -1.709 RESID 56 (W): 2.628 -2.041 -3.026 0.186 1.188 -0.591 RESID 57 (D): -6.012 -0.009 -1.533 0.849 0.178 ----- RESID 58 (F): -4.759 -0.736 -0.625 1.151 -2.502 -0.779 RESID 59 (G): -1.862 ----- 0.213 1.147 ----- -0.643 RESID 60 (E): 1.018 -0.143 0.667 0.225 -1.530 ----- RESID 61 (I): -1.073 -0.874 -0.981 0.935 -0.318 -0.172 RESID 62 (Q): -0.322 -0.202 0.089 1.685 -2.642 -3.200 RESID 63 (E): -1.755 -0.184 0.316 1.612 1.002 ----- RESID 64 (D): -0.853 0.205 1.682 0.898 0.758 ----- RESID 65 (W): 0.073 -0.162 0.791 0.050 -0.020 -0.743 RESID 66 (E): 1.974 -0.041 -0.373 0.547 -0.409 ----- RESID 67 (A): -0.917 0.005 0.231 -0.207 -0.146 -0.511 RESID 68 (V): -5.294 0.325 -0.174 -3.075 0.027 -0.335 RESID 69 (W): 3.655 -0.017 1.648 -1.486 1.811 -0.648 RESID 70 (D): -3.756 0.075 -0.330 -1.238 -1.112 ----- RESID 71 (Q): 0.537 0.084 0.072 -0.829 0.290 0.285 RESID 72 (L): -0.748 -0.154 0.487 0.139 0.039 -0.266 RESID 73 (D): -1.716 -0.238 0.263 0.765 -1.413 ----- RESID 74 (D): -2.003 0.069 -0.459 0.036 0.097 ----- RESID 75 (L): -0.870 -0.101 0.542 -0.103 0.903 -0.404 RESID 76 (N): 3.800 0.031 0.449 -0.693 -0.831 0.992 RESID 77 (L): 1.143 -0.258 -0.364 -1.541 0.013 1.133 RESID 78 (E): 1.106 -0.762 1.036 2.239 0.193 ----- RESID 79 (G): 0.465 ----- 0.281 -0.055 ----- -0.159 RESID 80 (K): 0.636 -0.318 -0.650 1.499 -1.028 ----- RESID 81 (I): -0.080 0.203 -0.692 -1.861 -0.093 -0.464 RESID 82 (V): 1.488 0.334 -1.663 -0.280 0.152 0.014 RESID 83 (A): 1.182 0.031 -0.709 -0.274 2.809 0.314 RESID 84 (L): -2.514 -0.138 -1.127 -0.480 1.535 1.214 RESID 85 (Y): -3.001 -0.409 -1.493 0.911 1.422 0.376 RESID 86 (G): 1.750 ----- -1.132 -0.624 ----- 0.336 RESID 87 (L): 4.702 0.182 2.352 0.569 -0.200 -1.195 RESID 88 (G): 0.830 ----- 1.319 1.527 ----- -0.296 RESID 89 (D): 4.402 0.082 0.046 -0.220 -1.729 ----- RESID 90 (Q): 1.862 -0.490 -2.461 1.119 -0.437 -0.052 RESID 91 (L): -2.184 0.416 1.589 -0.330 -0.361 -1.641 RESID 92 (G): 6.048 ----- 0.895 1.509 ----- 0.889 RESID 93 (Y): -2.770 0.867 1.406 0.942 -0.029 -0.354 RESID 94 (G): 2.218 ----- 2.469 3.305 ----- -0.275 RESID 95 (E): 2.310 -0.148 -2.464 -0.969 -1.498 ----- RESID 96 (W): 3.261 0.656 2.616 1.806 0.031 0.588 RESID 97 (F): 6.069 0.983 -2.869 -3.175 0.297 -0.871 RESID 98 (L): -8.238 -0.193 1.843 -0.007 -0.765 -1.005 RESID 99 (D): 1.498 -0.416 1.569 1.564 -0.845 ----- RESID 100 (A): -3.019 -0.234 -0.652 -0.238 1.167 0.883 RESID 101 (L): -1.940 -0.319 0.027 -0.019 0.853 -0.743 RESID 102 (G): -2.818 ----- -0.644 0.694 ----- -0.840 RESID 103 (M): -1.351 0.028 1.020 0.012 0.676 0.153 RESID 104 (L): 3.722 0.516 -1.143 0.059 0.038 -0.361 RESID 105 (H): -0.361 -0.225 0.046 0.103 -1.254 -0.424 RESID 106 (D): 0.710 -0.188 0.918 1.212 -0.817 ----- RESID 107 (K): 1.224 0.101 -0.884 -0.512 0.158 ----- RESID 108 (L): -2.262 -0.046 0.606 -0.840 0.574 -0.577 RESID 109 (S): 1.319 -0.004 -1.069 1.296 -0.051 -0.380 RESID 110 (T): -5.967 0.378 0.517 -2.150 -0.026 -0.419 RESID 111 (K): -0.217 0.117 0.525 0.571 -1.186 ----- RESID 112 (G): -0.046 ----- 2.141 1.335 ----- 0.774 RESID 113 (V): -2.659 -0.072 -0.180 -1.214 -0.530 -0.060 RESID 114 (K): 3.748 -0.013 0.241 -0.207 -1.382 ----- RESID 115 (F): 2.958 -0.011 1.215 1.864 -0.841 -0.010 RESID 116 (V): 0.576 0.140 -0.562 -0.456 -0.385 0.533 RESID 117 (G): 0.411 ----- 1.459 2.241 ----- 1.175 RESID 118 (Y): 0.713 0.159 1.508 -1.176 -3.117 1.138 RESID 119 (W): 4.696 0.930 -1.100 -0.423 3.222 -0.265 RESID 120 (P): ----- -0.036 ----- 0.973 -0.290 ----- RESID 121 (T): -2.935 0.851 1.145 -2.323 1.502 -1.134 RESID 122 (E): 1.650 0.174 0.244 0.761 -0.156 ----- RESID 123 (G): 2.070 ----- -0.061 -0.224 ----- 0.261 RESID 124 (Y): -0.626 0.482 1.114 -0.889 -1.115 0.234 RESID 125 (E): 2.289 0.017 -2.156 -0.191 -0.321 ----- RESID 126 (F): 0.607 0.407 -1.203 -1.618 0.496 -0.575 RESID 127 (T): -6.995 1.060 1.098 -2.068 2.788 0.435 RESID 128 (S): 2.568 -0.107 1.788 -0.578 1.198 -0.704 RESID 129 (P): ----- 0.049 ----- -1.456 -0.056 ----- RESID 130 (K): 1.511 -0.103 ----- 2.913 -0.496 ----- RESID 131 (P): ----- -0.040 -1.212 2.233 0.888 ----- RESID 132 (V): -4.493 0.173 0.149 -0.225 -0.954 -0.987 RESID 133 (I): 2.960 -0.109 -0.206 2.248 1.263 0.243 RESID 134 (A): -1.103 0.190 0.787 -1.578 -0.703 0.254 RESID 135 (D): -4.895 -0.419 -0.527 1.696 -1.853 ----- RESID 136 (G): -3.433 ----- 0.005 -0.406 ----- -0.666 RESID 137 (Q): 1.410 -0.439 0.860 1.732 0.419 0.078 RESID 138 (L): -1.504 -0.097 0.469 0.449 2.242 0.121 RESID 139 (F): -1.399 0.458 1.129 -0.583 3.829 1.128 RESID 140 (V): -5.578 0.104 -2.807 -2.061 -0.881 -0.600 RESID 141 (G): 1.957 ----- -1.101 0.992 ----- -0.182 RESID 142 (L): -3.092 -1.117 -1.459 1.217 -4.585 -0.294 RESID 143 (A): -2.050 -0.451 -0.080 -0.782 3.394 -3.000 RESID 144 (L): 1.717 0.070 -0.571 -0.354 -0.427 0.584 RESID 145 (D): 0.063 0.237 0.479 -0.366 -1.269 ----- RESID 146 (E): 1.265 -0.143 0.783 0.061 0.696 ----- RESID 147 (T): 4.209 -0.515 1.069 2.925 -0.586 -0.105 RESID 148 (N): -1.842 0.203 0.353 -0.652 1.819 0.146 RESID 149 (Q): -2.175 0.488 1.591 -1.256 0.254 -0.506 RESID 150 (Y): 2.950 0.182 1.240 0.197 -0.283 -0.813 RESID 151 (D): 1.462 -0.133 -0.751 -0.477 -2.237 ----- RESID 152 (L): 4.990 -0.038 0.131 -1.189 -0.516 0.016 RESID 153 (S): -1.995 -0.088 -1.094 -0.290 0.316 -1.223 RESID 154 (D): 1.340 -0.013 0.945 1.640 -1.408 ----- RESID 155 (E): 2.418 0.136 0.693 0.505 -0.052 ----- RESID 156 (R): 2.326 0.036 -1.399 1.764 0.471 ----- RESID 157 (I): -2.908 -0.318 1.056 0.978 1.052 1.413 RESID 158 (Q): 1.427 -0.015 -0.124 1.666 0.489 0.524 RESID 159 (S): -0.302 0.084 0.519 1.322 0.345 0.513 RESID 160 (W): 1.767 0.324 0.533 0.813 -0.002 0.796 RESID 161 (C): -1.009 0.148 -0.746 1.031 0.857 -0.173 RESID 162 (E): -0.873 -0.122 0.972 0.658 -0.080 ----- RESID 163 (Q): 2.720 0.058 1.681 1.363 0.088 0.688 RESID 164 (I): -4.067 0.183 1.311 2.184 0.103 0.988 RESID 165 (L): 7.754 -0.050 3.199 1.055 -0.236 -0.201 RESID 166 (N): 2.381 -0.191 1.319 0.650 -1.407 -0.147 RESID 167 (E): -0.742 0.133 1.035 0.234 1.340 ----- RESID 168 (M): 1.225 -0.195 -1.577 -0.280 0.711 0.248 RESID 169 (A): -0.102 0.015 -0.268 -0.379 -0.076 -0.355 RESID 170 (E): 0.526 0.030 -1.886 -0.976 0.420 ----- RESID 171 (H): -1.585 0.139 -1.678 -2.013 0.476 -0.158 RESID 172 (Y): 2.302 0.066 -0.718 -0.401 0.383 -0.223 DATA CS_STAT_INFO N RMS: 3.220 ppm Count: 165 Average Difference: -0.428 +/- 3.201 ppm DATA CS_STAT_INFO HA RMS: 0.465 ppm Count: 186 Average Difference: -0.008 +/- 0.466 ppm DATA CS_STAT_INFO C RMS: 1.211 ppm Count: 168 Average Difference: -0.013 +/- 1.215 ppm DATA CS_STAT_INFO CA RMS: 1.274 ppm Count: 171 Average Difference: -0.144 +/- 1.269 ppm DATA CS_STAT_INFO CB RMS: 1.259 ppm Count: 155 Average Difference: -0.078 +/- 1.261 ppm DATA CS_STAT_INFO HN RMS: 0.880 ppm Count: 123 Average Difference: 0.018 +/- 0.883 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (N): N 123.320 123.320 119.100 4.220 RESID 2 (N): HA 5.208 5.208 5.321 -0.113 RESID 2 (N): C 174.590 174.590 173.578 1.012 RESID 2 (N): CA 53.000 53.000 52.299 0.701 RESID 2 (N): CB 39.970 39.970 41.600 -1.630 RESID 2 (N): H 9.428 9.428 8.315 1.113 RESID 3 (M): N 120.920 120.920 118.377 2.543 RESID 3 (M): HA 5.530 5.530 5.401 0.130 RESID 3 (M): C 174.400 174.400 175.076 -0.676 RESID 3 (M): CA 54.643 54.643 54.063 0.580 RESID 3 (M): CB 34.637 34.637 37.105 -2.468 RESID 3 (M): H 8.751 8.751 9.235 -0.484 RESID 4 (G): N 115.542 115.542 108.792 6.750 RESID 4 (G): C 170.413 170.413 172.088 -1.675 RESID 4 (G): CA 43.102 43.102 43.842 -0.740 RESID 4 (G): H 8.927 8.927 8.862 0.065 RESID 5 (L): N 131.030 131.030 128.014 3.016 RESID 5 (L): HA 6.402 6.402 5.200 1.202 RESID 5 (L): C 175.952 175.952 174.596 1.356 RESID 5 (L): CA 53.450 53.450 52.450 1.000 RESID 5 (L): CB 44.592 44.592 41.452 3.140 RESID 5 (L): H 8.928 8.928 8.681 0.247 RESID 6 (F): N 125.790 125.790 126.403 -0.613 RESID 6 (F): HA 5.740 5.740 5.731 0.009 RESID 6 (F): C 174.300 174.300 175.916 -1.616 RESID 6 (F): CA 55.320 55.320 56.470 -1.150 RESID 6 (F): CB 41.230 41.230 41.396 -0.166 RESID 6 (F): H 9.237 9.237 9.505 -0.268 RESID 7 (Y): N 117.289 117.289 116.771 0.518 RESID 7 (Y): HA 5.965 5.965 5.892 0.073 RESID 7 (Y): C 171.262 171.262 173.388 -2.126 RESID 7 (Y): CA 55.400 55.400 56.382 -0.982 RESID 7 (Y): CB 41.240 41.240 40.894 0.346 RESID 7 (Y): H 8.125 8.125 8.338 -0.213 RESID 8 (G): N 107.420 107.420 106.749 0.671 RESID 8 (G): C 172.000 172.000 172.362 -0.362 RESID 8 (G): CA 43.944 43.944 44.263 -0.319 RESID 8 (G): H 7.031 7.031 8.472 -1.441 RESID 9 (S): N 118.150 118.150 117.284 0.866 RESID 9 (S): HA 5.200 5.200 5.190 0.010 RESID 9 (S): C 175.000 175.000 174.246 0.754 RESID 9 (S): CA 57.570 57.570 57.230 0.340 RESID 9 (S): CB 66.700 66.700 65.915 0.785 RESID 9 (S): H 9.604 9.604 8.366 1.238 RESID 10 (S): N 131.193 131.193 120.913 10.280 RESID 10 (S): HA 4.775 4.775 4.390 0.385 RESID 10 (S): C 175.730 175.730 175.636 0.094 RESID 10 (S): CA 61.750 61.750 60.521 1.229 RESID 10 (S): CB 64.400 64.400 63.564 0.836 RESID 10 (S): H 11.636 11.636 9.079 2.557 RESID 11 (T): N 115.848 115.848 116.131 -0.283 RESID 11 (T): HA 4.770 4.770 4.177 0.593 RESID 11 (T): C 173.700 173.700 174.757 -1.057 RESID 11 (T): CA 60.700 60.700 62.547 -1.847 RESID 11 (T): CB 67.430 67.430 69.264 -1.834 RESID 11 (T): H 9.550 9.550 8.499 1.051 RESID 12 (C): N 109.780 109.780 115.122 -5.342 RESID 12 (C): HA 4.070 4.070 4.767 -0.697 RESID 12 (C): C 176.220 176.220 175.295 0.925 RESID 12 (C): CA 63.600 63.600 58.378 5.222 RESID 12 (C): CB 26.400 26.400 28.079 -1.679 RESID 12 (C): H 7.437 7.437 7.420 0.017 RESID 13 (Y): N 127.830 127.830 122.937 4.893 RESID 13 (Y): HA 4.103 4.103 4.294 -0.191 RESID 13 (Y): C 180.880 180.880 178.166 2.714 RESID 13 (Y): CA 65.100 65.100 61.217 3.883 RESID 13 (Y): CB 36.835 36.835 37.535 -0.700 RESID 13 (Y): H 10.886 10.886 7.193 3.693 RESID 14 (T): N 124.428 124.428 114.251 10.177 RESID 14 (T): HA 4.160 4.160 4.101 0.059 RESID 14 (T): C 177.760 177.760 176.435 1.325 RESID 14 (T): CA 67.823 67.823 66.501 1.322 RESID 14 (T): CB 68.040 68.040 68.346 -0.306 RESID 14 (T): H 11.405 11.405 8.598 2.807 RESID 15 (E): N 123.050 123.050 122.895 0.155 RESID 15 (E): HA 2.890 2.890 3.192 -0.302 RESID 15 (E): C 176.392 176.392 178.215 -1.823 RESID 15 (E): CA 59.200 59.200 59.570 -0.370 RESID 15 (E): CB 30.450 30.450 29.359 1.091 RESID 16 (M): N 120.173 120.173 118.543 1.630 RESID 16 (M): HA 4.050 4.050 4.150 -0.100 RESID 16 (M): C 179.940 179.940 178.685 1.255 RESID 16 (M): CA 59.240 59.240 59.248 -0.008 RESID 16 (M): CB 32.970 32.970 32.900 0.070 RESID 16 (M): H 8.469 8.469 8.434 0.035 RESID 17 (A): N 121.930 121.930 121.724 0.206 RESID 17 (A): HA 3.836 3.836 3.862 -0.026 RESID 17 (A): C 177.900 177.900 178.688 -0.788 RESID 17 (A): CA 55.200 55.200 55.131 0.069 RESID 17 (A): CB 18.000 18.000 18.099 -0.099 RESID 17 (A): H 7.880 7.880 8.425 -0.545 RESID 18 (A): N 121.477 121.477 121.451 0.026 RESID 18 (A): HA 3.737 3.737 3.758 -0.021 RESID 18 (A): C 179.380 179.380 179.386 -0.006 RESID 18 (A): CA 55.000 55.000 55.145 -0.145 RESID 18 (A): CB 18.830 18.830 17.817 1.013 RESID 18 (A): H 7.374 7.374 8.001 -0.627 RESID 19 (E): N 116.650 116.650 118.190 -1.540 RESID 19 (E): HA 3.616 3.616 3.835 -0.219 RESID 19 (E): C 178.479 178.479 179.291 -0.812 RESID 19 (E): CA 59.730 59.730 59.561 0.169 RESID 19 (E): CB 29.300 29.300 29.387 -0.087 RESID 20 (K): N 119.470 119.470 119.768 -0.298 RESID 20 (K): HA 4.050 4.050 4.014 0.036 RESID 20 (K): C 179.116 179.116 179.078 0.038 RESID 20 (K): CA 59.830 59.830 59.468 0.362 RESID 20 (K): CB 32.850 32.850 32.441 0.409 RESID 21 (I): N 121.030 121.030 120.691 0.339 RESID 21 (I): HA 3.390 3.390 3.690 -0.300 RESID 21 (I): C 177.580 177.580 178.170 -0.590 RESID 21 (I): CA 65.820 65.820 65.769 0.051 RESID 21 (I): CB 38.348 38.348 37.896 0.452 RESID 21 (I): H 8.100 8.100 8.607 -0.507 RESID 22 (R): N 119.720 119.720 119.574 0.146 RESID 22 (R): HA 3.555 3.555 3.837 -0.282 RESID 22 (R): C 177.320 177.320 178.137 -0.817 RESID 22 (R): CA 59.720 59.720 59.745 -0.025 RESID 22 (R): CB 28.932 28.932 29.710 -0.778 RESID 23 (D): N 118.730 118.730 119.230 -0.500 RESID 23 (D): HA 4.363 4.363 4.417 -0.054 RESID 23 (D): C 178.330 178.330 178.792 -0.462 RESID 23 (D): CA 56.950 56.950 57.355 -0.405 RESID 23 (D): CB 40.240 40.240 40.880 -0.640 RESID 24 (I): N 121.090 121.090 119.448 1.642 RESID 24 (I): HA 3.796 3.796 3.785 0.011 RESID 24 (I): C 178.250 178.250 177.888 0.362 RESID 24 (I): CA 64.150 64.150 64.791 -0.641 RESID 24 (I): CB 38.480 38.480 38.260 0.220 RESID 24 (I): H 7.910 7.910 8.206 -0.296 RESID 25 (I): N 121.406 121.406 117.400 4.006 RESID 25 (I): HA 3.646 3.646 3.864 -0.218 RESID 25 (I): C 176.800 176.800 176.780 0.020 RESID 25 (I): CA 65.700 65.700 63.062 2.638 RESID 25 (I): CB 38.190 38.190 38.934 -0.745 RESID 25 (I): H 8.476 8.476 8.122 0.354 RESID 26 (G): N 108.900 108.900 105.151 3.749 RESID 26 (G): C 173.710 173.710 172.243 1.467 RESID 26 (G): CA 44.330 44.330 44.642 -0.312 RESID 26 (G): H 8.016 8.016 7.772 0.244 RESID 27 (P): HA 4.338 4.338 4.672 -0.334 RESID 27 (P): C 177.200 177.200 177.444 -0.244 RESID 27 (P): CA 64.686 64.686 63.535 1.151 RESID 27 (P): CB 32.200 32.200 32.151 0.049 RESID 28 (E): N 116.295 116.295 118.279 -1.984 RESID 28 (E): HA 4.270 4.270 4.189 0.081 RESID 28 (E): C 176.980 176.980 177.354 -0.374 RESID 28 (E): CA 57.740 57.740 58.579 -0.839 RESID 28 (E): CB 28.670 28.670 29.427 -0.757 RESID 29 (L): N 120.250 120.250 112.089 8.161 RESID 29 (L): HA 4.636 4.636 4.686 -0.050 RESID 29 (L): C 175.770 175.770 175.070 0.700 RESID 29 (L): CA 55.800 55.800 55.111 0.689 RESID 29 (L): CB 45.100 45.100 44.055 1.045 RESID 29 (L): H 7.940 7.940 7.637 0.303 RESID 30 (V): N 118.693 118.693 120.397 -1.704 RESID 30 (V): HA 4.648 4.648 5.021 -0.373 RESID 30 (V): C 174.347 174.347 175.516 -1.169 RESID 30 (V): CA 60.868 60.868 60.430 0.438 RESID 30 (V): CB 34.580 34.580 34.454 0.126 RESID 30 (V): H 7.434 7.434 7.954 -0.520 RESID 31 (T): N 123.800 123.800 120.551 3.249 RESID 31 (T): HA 4.362 4.362 4.601 -0.239 RESID 31 (T): C 172.964 172.964 173.354 -0.390 RESID 31 (T): CA 61.720 61.720 60.941 0.779 RESID 31 (T): CB 70.485 70.485 71.036 -0.551 RESID 31 (T): H 7.844 7.844 8.183 -0.339 RESID 32 (L): N 127.800 127.800 126.762 1.038 RESID 32 (L): HA 4.684 4.684 4.591 0.093 RESID 32 (L): C 176.600 176.600 176.495 0.105 RESID 32 (L): CA 55.155 55.155 55.055 0.100 RESID 32 (L): CB 43.850 43.850 42.785 1.065 RESID 32 (L): H 8.660 8.660 8.590 0.070 RESID 33 (H): N 119.670 119.670 119.816 -0.146 RESID 33 (H): HA 4.400 4.400 4.788 -0.388 RESID 33 (H): C 171.667 171.667 173.187 -1.520 RESID 33 (H): CA 55.200 55.200 55.071 0.129 RESID 33 (H): CB 32.200 32.200 31.651 0.548 RESID 33 (H): H 9.060 9.060 8.788 0.272 RESID 34 (N): N 124.068 124.068 123.144 0.924 RESID 34 (N): HA 3.434 3.434 3.981 -0.547 RESID 34 (N): C 178.000 178.000 176.067 1.933 RESID 34 (N): CA 51.429 51.429 52.000 -0.571 RESID 34 (N): CB 38.560 38.560 39.040 -0.480 RESID 34 (N): H 8.780 8.780 8.155 0.625 RESID 35 (L): N 129.040 129.040 126.487 2.553 RESID 35 (L): HA 4.315 4.315 4.179 0.136 RESID 35 (L): C 177.700 177.700 177.827 -0.127 RESID 35 (L): CA 56.480 56.480 56.430 0.050 RESID 35 (L): CB 42.300 42.300 40.800 1.500 RESID 35 (L): H 8.821 8.821 8.497 0.324 RESID 36 (K): N 121.043 121.043 116.410 4.633 RESID 36 (K): HA 3.880 3.880 4.076 -0.196 RESID 36 (K): C 176.230 176.230 177.017 -0.787 RESID 36 (K): CA 59.420 59.420 58.389 1.031 RESID 36 (K): CB 33.270 33.270 32.520 0.750 RESID 37 (D): N 114.965 114.965 118.068 -3.103 RESID 37 (D): HA 4.777 4.777 4.791 -0.014 RESID 37 (D): C 175.440 175.440 175.932 -0.492 RESID 37 (D): CA 54.711 54.711 54.558 0.153 RESID 37 (D): CB 44.700 44.700 43.515 1.185 RESID 38 (D): N 121.650 121.650 121.487 0.163 RESID 38 (D): HA 4.870 4.870 4.907 -0.037 RESID 38 (D): C 174.852 174.852 175.955 -1.103 RESID 38 (D): CA 53.080 53.080 54.383 -1.304 RESID 38 (D): CB 42.110 42.110 42.499 -0.389 RESID 39 (S): N 115.207 115.207 117.774 -2.567 RESID 39 (S): HA 4.585 4.585 4.697 -0.112 RESID 39 (S): C 175.040 175.040 174.321 0.719 RESID 39 (S): CA 54.960 54.960 56.368 -1.408 RESID 39 (S): CB 64.720 64.720 63.537 1.183 RESID 39 (S): H 8.351 8.351 8.613 -0.262 RESID 40 (P): HA 4.005 4.005 4.270 -0.265 RESID 40 (P): C 176.730 176.730 177.779 -1.049 RESID 40 (P): CA 63.900 63.900 63.970 -0.070 RESID 40 (P): CB 31.400 31.400 31.755 -0.355 RESID 41 (K): N 121.150 121.150 119.689 1.461 RESID 41 (K): HA 3.912 3.912 4.049 -0.137 RESID 41 (K): C 179.600 179.600 178.621 0.979 RESID 41 (K): CA 58.200 58.200 59.130 -0.930 RESID 41 (K): CB 32.000 32.000 31.643 0.357 RESID 42 (L): N 118.103 118.103 116.861 1.242 RESID 42 (L): HA 4.037 4.037 4.206 -0.169 RESID 42 (L): C 178.760 178.760 178.928 -0.168 RESID 42 (L): CA 57.180 57.180 57.153 0.027 RESID 42 (L): CB 41.973 41.973 40.991 0.982 RESID 42 (L): H 7.600 7.600 7.532 0.068 RESID 43 (M): N 118.917 118.917 118.531 0.386 RESID 43 (M): HA 3.750 3.750 4.310 -0.560 RESID 43 (M): C 177.680 177.680 176.837 0.843 RESID 43 (M): CA 59.730 59.730 58.076 1.654 RESID 43 (M): CB 32.700 32.700 32.026 0.673 RESID 43 (M): H 8.202 8.202 7.942 0.260 RESID 44 (E): N 110.924 110.924 116.976 -6.052 RESID 44 (E): HA 3.740 3.740 4.270 -0.530 RESID 44 (E): C 178.130 178.130 178.719 -0.589 RESID 44 (E): CA 59.400 59.400 58.409 0.991 RESID 44 (E): CB 29.550 29.550 30.006 -0.456 RESID 45 (Q): N 115.756 115.756 118.331 -2.575 RESID 45 (Q): HA 4.183 4.183 4.044 0.139 RESID 45 (Q): C 175.414 175.414 177.184 -1.770 RESID 45 (Q): CA 56.180 56.180 57.489 -1.309 RESID 45 (Q): CB 28.600 28.600 29.131 -0.531 RESID 45 (Q): H 7.516 7.516 7.553 -0.037 RESID 46 (Y): N 117.860 117.860 118.587 -0.727 RESID 46 (Y): HA 4.663 4.663 4.504 0.159 RESID 46 (Y): C 175.500 175.500 176.979 -1.479 RESID 46 (Y): CA 58.486 58.486 59.277 -0.791 RESID 46 (Y): CB 41.470 41.470 38.238 3.232 RESID 46 (Y): H 6.996 6.996 7.263 -0.267 RESID 47 (D): N 121.683 121.683 123.008 -1.325 RESID 47 (D): HA 4.700 4.700 4.900 -0.200 RESID 47 (D): C 175.610 175.610 174.776 0.834 RESID 47 (D): CA 56.700 56.700 54.862 1.837 RESID 47 (D): CB 43.000 43.000 42.191 0.809 RESID 48 (V): N 118.628 118.628 117.542 1.086 RESID 48 (V): HA 5.034 5.034 4.960 0.074 RESID 48 (V): C 174.190 174.190 174.058 0.132 RESID 48 (V): CA 60.190 60.190 60.584 -0.395 RESID 48 (V): CB 36.100 36.100 35.402 0.698 RESID 48 (V): H 7.628 7.628 7.432 0.196 RESID 49 (L): N 128.190 128.190 124.860 3.330 RESID 49 (L): HA 5.603 5.603 5.422 0.181 RESID 49 (L): C 174.880 174.880 175.599 -0.719 RESID 49 (L): CA 52.240 52.240 53.197 -0.956 RESID 49 (L): CB 45.340 45.340 45.933 -0.593 RESID 49 (L): H 9.407 9.407 9.033 0.374 RESID 50 (I): N 124.550 124.550 120.827 3.723 RESID 50 (I): HA 5.700 5.700 5.040 0.660 RESID 50 (I): C 175.300 175.300 174.630 0.670 RESID 50 (I): CA 59.864 59.864 61.014 -1.150 RESID 50 (I): CB 40.250 40.250 40.986 -0.736 RESID 50 (I): H 9.238 9.238 9.236 0.002 RESID 51 (L): N 127.460 127.460 128.483 -1.023 RESID 51 (L): HA 6.185 6.185 5.835 0.350 RESID 51 (L): C 174.544 174.544 175.987 -1.443 RESID 51 (L): CA 52.820 52.820 53.692 -0.872 RESID 51 (L): CB 43.637 43.637 45.769 -2.132 RESID 51 (L): H 9.228 9.228 9.148 0.080 RESID 52 (G): N 107.760 107.760 112.183 -4.423 RESID 52 (G): C 174.710 174.710 172.661 2.049 RESID 52 (G): CA 43.870 43.870 43.780 0.090 RESID 52 (G): H 8.860 8.860 9.311 -0.451 RESID 53 (I): N 123.890 123.890 121.082 2.808 RESID 53 (I): HA 5.270 5.270 4.806 0.464 RESID 53 (I): C 172.630 172.630 172.839 -0.209 RESID 53 (I): CA 56.680 56.680 56.475 0.205 RESID 53 (I): CB 44.160 44.160 39.915 4.245 RESID 53 (I): H 8.458 8.458 8.029 0.429 RESID 54 (P): HA 5.388 5.388 4.945 0.443 RESID 54 (P): C 175.000 175.000 176.277 -1.277 RESID 54 (P): CA 61.600 61.600 61.542 0.058 RESID 54 (P): CB 32.300 32.300 33.136 -0.836 RESID 55 (T): N 112.754 112.754 119.041 -6.287 RESID 55 (T): HA 4.452 4.452 4.643 -0.191 RESID 55 (T): C 172.480 172.480 174.063 -1.583 RESID 55 (T): CA 62.350 62.350 63.866 -1.516 RESID 55 (T): CB 70.230 70.230 69.845 0.385 RESID 55 (T): H 6.523 6.523 8.121 -1.598 RESID 56 (W): N 130.044 130.044 127.377 2.667 RESID 56 (W): HA 2.715 2.715 4.557 -1.842 RESID 56 (W): C 172.890 172.890 175.268 -2.378 RESID 56 (W): CA 56.650 56.650 56.340 0.310 RESID 56 (W): CB 33.000 33.000 32.126 0.874 RESID 56 (W): H 8.450 8.450 8.793 -0.343 RESID 57 (D): N 115.275 115.275 121.150 -5.875 RESID 57 (D): HA 4.352 4.352 3.927 0.425 RESID 57 (D): C 173.660 173.660 174.764 -1.104 RESID 57 (D): CA 56.230 56.230 55.167 1.063 RESID 57 (D): CB 40.170 40.170 39.789 0.381 RESID 58 (F): N 112.840 112.840 115.546 -2.706 RESID 58 (F): HA 3.324 3.324 3.465 -0.141 RESID 58 (F): C 175.730 175.730 176.008 -0.278 RESID 58 (F): CA 58.823 58.823 57.707 1.116 RESID 58 (F): CB 34.754 34.754 36.948 -2.194 RESID 58 (F): H 7.640 7.640 7.451 0.189 RESID 59 (G): N 104.940 104.940 105.241 -0.301 RESID 59 (G): C 173.750 173.750 174.952 -1.202 RESID 59 (G): CA 46.290 46.290 45.493 0.797 RESID 59 (G): H 8.024 8.024 8.625 -0.601 RESID 60 (E): N 120.045 120.045 119.519 0.526 RESID 60 (E): HA 4.413 4.413 4.469 -0.056 RESID 60 (E): C 176.050 176.050 176.144 -0.094 RESID 60 (E): CA 54.620 54.620 55.557 -0.937 RESID 60 (E): CB 30.610 30.610 31.000 -0.390 RESID 61 (I): N 120.790 120.790 121.528 -0.738 RESID 61 (I): HA 3.467 3.467 4.037 -0.570 RESID 61 (I): C 175.130 175.130 176.192 -1.062 RESID 61 (I): CA 61.547 61.547 61.569 -0.022 RESID 61 (I): CB 38.850 38.850 38.727 0.123 RESID 61 (I): H 8.200 8.200 8.497 -0.297 RESID 62 (Q): N 124.520 124.520 123.129 1.391 RESID 62 (Q): HA 3.956 3.956 4.208 -0.252 RESID 62 (Q): C 177.160 177.160 177.171 -0.011 RESID 62 (Q): CA 57.610 57.610 56.675 0.935 RESID 62 (Q): CB 27.650 27.650 30.141 -2.491 RESID 62 (Q): H 5.667 5.667 8.636 -2.969 RESID 63 (E): N 124.570 124.570 126.092 -1.522 RESID 63 (E): HA 3.986 3.986 4.279 -0.293 RESID 63 (E): C 177.300 177.300 177.491 -0.191 RESID 63 (E): CA 60.720 60.720 58.768 1.952 RESID 63 (E): CB 30.120 30.120 29.336 0.784 RESID 64 (D): N 119.060 119.060 120.186 -1.126 RESID 64 (D): HA 4.620 4.620 4.538 0.082 RESID 64 (D): C 179.180 179.180 177.840 1.340 RESID 64 (D): CA 57.950 57.950 56.222 1.728 RESID 64 (D): CB 40.950 40.950 40.812 0.138 RESID 65 (W): N 121.070 121.070 121.425 -0.355 RESID 65 (W): HA 4.340 4.340 4.511 -0.171 RESID 65 (W): C 178.970 178.970 178.222 0.748 RESID 65 (W): CA 60.820 60.820 60.583 0.237 RESID 65 (W): CB 30.400 30.400 30.093 0.307 RESID 65 (W): H 7.350 7.350 7.689 -0.339 RESID 66 (E): N 120.900 120.900 118.332 2.568 RESID 66 (E): HA 3.840 3.840 3.870 -0.030 RESID 66 (E): C 178.750 178.750 179.082 -0.332 RESID 66 (E): CA 60.000 60.000 59.423 0.577 RESID 66 (E): CB 28.860 28.860 29.235 -0.375 RESID 67 (A): N 119.130 119.130 119.687 -0.557 RESID 67 (A): HA 4.253 4.253 4.253 -0.000 RESID 67 (A): C 179.410 179.410 179.084 0.326 RESID 67 (A): CA 54.580 54.580 54.634 -0.054 RESID 67 (A): CB 18.810 18.810 18.960 -0.150 RESID 67 (A): H 7.640 7.640 7.704 -0.064 RESID 68 (V): N 106.845 106.845 111.696 -4.851 RESID 68 (V): HA 4.810 4.810 4.521 0.289 RESID 68 (V): C 176.750 176.750 176.886 -0.136 RESID 68 (V): CA 59.610 59.610 62.458 -2.848 RESID 68 (V): CB 32.620 32.620 32.723 -0.103 RESID 68 (V): H 7.219 7.219 7.579 -0.360 RESID 69 (W): N 127.630 127.630 124.002 3.628 RESID 69 (W): HA 4.238 4.238 4.252 -0.014 RESID 69 (W): C 178.670 178.670 177.023 1.647 RESID 69 (W): CA 61.220 61.220 62.701 -1.481 RESID 69 (W): CB 31.630 31.630 29.870 1.760 RESID 69 (W): H 7.832 7.832 8.456 -0.624 RESID 70 (D): N 114.544 114.544 118.274 -3.730 RESID 70 (D): HA 4.522 4.522 4.445 0.077 RESID 70 (D): C 178.670 178.670 178.981 -0.311 RESID 70 (D): CA 56.000 56.000 57.217 -1.217 RESID 70 (D): CB 39.850 39.850 40.967 -1.117 RESID 71 (Q): N 120.040 120.040 119.325 0.715 RESID 71 (Q): HA 4.184 4.184 4.121 0.063 RESID 71 (Q): C 178.910 178.910 178.835 0.075 RESID 71 (Q): CA 57.610 57.610 58.336 -0.726 RESID 71 (Q): CB 29.100 29.100 28.807 0.293 RESID 71 (Q): H 7.995 7.995 7.721 0.274 RESID 72 (L): N 117.400 117.400 119.087 -1.687 RESID 72 (L): HA 3.813 3.813 3.996 -0.183 RESID 72 (L): C 178.650 178.650 178.460 0.190 RESID 72 (L): CA 57.200 57.200 57.298 -0.098 RESID 72 (L): CB 41.410 41.410 41.240 0.170 RESID 72 (L): H 7.450 7.450 7.690 -0.240 RESID 73 (D): N 115.750 115.750 118.625 -2.875 RESID 73 (D): HA 4.168 4.168 4.408 -0.240 RESID 73 (D): C 177.560 177.560 177.217 0.343 RESID 73 (D): CA 57.400 57.400 56.939 0.461 RESID 73 (D): CB 40.100 40.100 41.143 -1.043 RESID 74 (D): N 117.223 117.223 118.936 -1.713 RESID 74 (D): HA 4.703 4.703 4.691 0.012 RESID 74 (D): C 176.388 176.388 176.776 -0.388 RESID 74 (D): CA 54.500 54.500 54.195 0.305 RESID 74 (D): CB 41.700 41.700 41.599 0.101 RESID 75 (L): N 118.316 118.316 118.732 -0.416 RESID 75 (L): HA 4.285 4.285 4.467 -0.182 RESID 75 (L): C 176.820 176.820 175.761 1.059 RESID 75 (L): CA 54.400 54.400 54.404 -0.004 RESID 75 (L): CB 43.280 43.280 42.894 0.386 RESID 75 (L): H 6.960 6.960 7.190 -0.230 RESID 76 (N): N 123.045 123.045 117.187 5.858 RESID 76 (N): HA 4.890 4.890 5.079 -0.189 RESID 76 (N): C 174.950 174.950 174.857 0.093 RESID 76 (N): CA 52.050 52.050 52.127 -0.077 RESID 76 (N): CB 37.500 37.500 39.175 -1.675 RESID 76 (N): H 9.890 9.890 8.691 1.199 RESID 77 (L): N 123.494 123.494 122.937 0.557 RESID 77 (L): HA 4.370 4.370 4.558 -0.188 RESID 77 (L): C 175.040 175.040 176.054 -1.014 RESID 77 (L): CA 52.250 52.250 54.036 -1.786 RESID 77 (L): CB 42.900 42.900 42.870 0.030 RESID 77 (L): H 8.730 8.730 8.535 0.195 RESID 78 (E): N 120.870 120.870 121.669 -0.799 RESID 78 (E): HA 3.900 3.900 4.518 -0.618 RESID 78 (E): C 178.660 178.660 177.926 0.734 RESID 78 (E): CA 58.760 58.760 57.194 1.565 RESID 78 (E): CB 29.400 29.400 28.398 1.002 RESID 79 (G): N 113.240 113.240 113.835 -0.595 RESID 79 (G): C 174.460 174.460 174.646 -0.186 RESID 79 (G): CA 45.430 45.430 45.226 0.204 RESID 79 (G): H 8.474 8.474 8.658 -0.184 RESID 80 (K): N 120.295 120.295 119.880 0.415 RESID 80 (K): HA 4.358 4.358 4.448 -0.090 RESID 80 (K): C 175.360 175.360 176.093 -0.733 RESID 80 (K): CA 56.970 56.970 56.155 0.815 RESID 80 (K): CB 33.200 33.200 33.934 -0.735 RESID 81 (I): N 122.400 122.400 121.397 1.003 RESID 81 (I): HA 4.793 4.793 4.634 0.159 RESID 81 (I): C 174.760 174.760 175.668 -0.908 RESID 81 (I): CA 59.830 59.830 61.320 -1.490 RESID 81 (I): CB 38.700 38.700 38.894 -0.194 RESID 81 (I): H 7.400 7.400 7.898 -0.498 RESID 82 (V): N 127.840 127.840 125.222 2.618 RESID 82 (V): HA 5.262 5.262 5.035 0.227 RESID 82 (V): C 172.724 172.724 174.293 -1.569 RESID 82 (V): CA 60.410 60.410 60.312 0.097 RESID 82 (V): CB 35.400 35.400 35.584 -0.184 RESID 82 (V): H 8.790 8.790 8.822 -0.032 RESID 83 (A): N 131.347 131.347 129.773 1.574 RESID 83 (A): HA 5.382 5.382 5.369 0.013 RESID 83 (A): C 175.750 175.750 176.512 -0.762 RESID 83 (A): CA 49.870 49.870 50.109 -0.239 RESID 83 (A): CB 23.450 23.450 21.128 2.322 RESID 83 (A): H 9.300 9.300 9.000 0.300 RESID 84 (L): N 124.200 124.200 126.693 -2.493 RESID 84 (L): HA 5.520 5.520 5.672 -0.152 RESID 84 (L): C 175.760 175.760 176.849 -1.089 RESID 84 (L): CA 53.500 53.500 53.948 -0.448 RESID 84 (L): CB 44.900 44.900 43.362 1.538 RESID 84 (L): H 10.287 10.287 9.103 1.184 RESID 85 (Y): N 115.912 115.912 119.045 -3.133 RESID 85 (Y): HA 4.960 4.960 5.271 -0.311 RESID 85 (Y): C 172.372 172.372 173.720 -1.348 RESID 85 (Y): CA 56.100 56.100 55.148 0.952 RESID 85 (Y): CB 43.030 43.030 41.502 1.528 RESID 85 (Y): H 9.257 9.257 8.853 0.404 RESID 86 (G): N 107.800 107.800 105.703 2.097 RESID 86 (G): C 170.330 170.330 171.477 -1.147 RESID 86 (G): CA 44.370 44.370 44.704 -0.334 RESID 86 (G): H 9.027 9.027 8.656 0.371 RESID 87 (L): N 123.458 123.458 118.372 5.086 RESID 87 (L): HA 5.465 5.465 5.198 0.267 RESID 87 (L): C 178.100 178.100 175.884 2.216 RESID 87 (L): CA 53.590 53.590 52.888 0.702 RESID 87 (L): CB 45.340 45.340 45.447 -0.107 RESID 87 (L): H 6.580 6.580 7.630 -1.050 RESID 88 (G): N 108.966 108.966 107.400 1.566 RESID 88 (G): C 172.820 172.820 171.716 1.104 RESID 88 (G): CA 46.660 46.660 45.212 1.448 RESID 88 (G): H 8.070 8.070 8.074 -0.004 RESID 89 (D): N 121.150 121.150 116.846 4.304 RESID 89 (D): HA 5.246 5.246 5.139 0.107 RESID 89 (D): C 176.220 176.220 176.228 -0.008 RESID 89 (D): CA 52.470 52.470 53.041 -0.571 RESID 89 (D): CB 42.480 42.480 44.074 -1.594 RESID 90 (Q): N 123.970 123.970 122.855 1.115 RESID 90 (Q): HA 3.488 3.488 4.187 -0.699 RESID 90 (Q): C 173.646 173.646 176.533 -2.887 RESID 90 (Q): CA 58.310 58.310 57.620 0.690 RESID 90 (Q): CB 28.210 28.210 28.764 -0.554 RESID 90 (Q): H 8.623 8.623 8.806 -0.183 RESID 91 (L): N 118.017 118.017 120.179 -2.162 RESID 91 (L): HA 4.375 4.375 4.078 0.297 RESID 91 (L): C 180.160 180.160 178.578 1.582 RESID 91 (L): CA 56.060 56.060 56.483 -0.423 RESID 91 (L): CB 41.550 41.550 41.992 -0.443 RESID 91 (L): H 7.046 7.046 8.878 -1.832 RESID 92 (G): N 110.028 110.028 103.935 6.093 RESID 92 (G): C 174.912 174.912 174.548 0.364 RESID 92 (G): CA 46.180 46.180 45.009 1.171 RESID 92 (G): H 9.238 9.238 8.699 0.539 RESID 93 (Y): N 115.910 115.910 119.123 -3.213 RESID 93 (Y): HA 5.009 5.009 5.377 -0.368 RESID 93 (Y): C 176.850 176.850 176.917 -0.067 RESID 93 (Y): CA 56.730 56.730 56.362 0.368 RESID 93 (Y): CB 38.130 38.130 38.853 -0.723 RESID 93 (Y): H 6.962 6.962 7.687 -0.725 RESID 94 (G): N 111.630 111.630 110.540 1.090 RESID 94 (G): C 177.777 177.777 175.818 1.959 RESID 94 (G): CA 50.030 50.030 47.390 2.640 RESID 94 (G): H 7.835 7.835 8.169 -0.334 RESID 95 (E): N 122.450 122.450 120.264 2.186 RESID 95 (E): HA 3.918 3.918 3.918 -0.000 RESID 95 (E): C 175.300 175.300 176.662 -1.362 RESID 95 (E): CA 58.100 58.100 58.364 -0.264 RESID 95 (E): CB 27.511 27.511 28.168 -0.657 RESID 96 (W): N 118.790 118.790 116.923 1.867 RESID 96 (W): HA 5.444 5.444 4.912 0.532 RESID 96 (W): C 179.280 179.280 175.974 3.306 RESID 96 (W): CA 57.015 57.015 55.784 1.231 RESID 96 (W): CB 30.020 30.020 30.039 -0.019 RESID 96 (W): H 8.070 8.070 8.123 -0.053 RESID 97 (F): N 128.067 128.067 123.675 4.392 RESID 97 (F): HA 5.305 5.305 4.334 0.971 RESID 97 (F): C 173.227 173.227 175.983 -2.756 RESID 97 (F): CA 56.720 56.720 59.665 -2.945 RESID 97 (F): CB 39.940 39.940 39.474 0.466 RESID 97 (F): H 7.165 7.165 8.412 -1.247 RESID 98 (L): N 114.306 114.306 124.534 -10.228 RESID 98 (L): HA 3.490 3.490 3.662 -0.172 RESID 98 (L): C 179.365 179.365 177.274 2.091 RESID 98 (L): CA 55.460 55.460 55.623 -0.164 RESID 98 (L): CB 38.230 38.230 38.790 -0.560 RESID 98 (L): H 7.453 7.453 8.664 -1.211 RESID 99 (D): N 122.354 122.354 120.493 1.861 RESID 99 (D): HA 3.933 3.933 4.306 -0.373 RESID 99 (D): C 178.800 178.800 177.198 1.602 RESID 99 (D): CA 59.180 59.180 57.812 1.368 RESID 99 (D): CB 40.430 40.430 41.473 -1.043 RESID 100 (A): N 118.568 118.568 121.994 -3.426 RESID 100 (A): HA 3.840 3.840 4.056 -0.216 RESID 100 (A): C 178.500 178.500 179.229 -0.729 RESID 100 (A): CA 54.916 54.916 55.023 -0.107 RESID 100 (A): CB 19.660 19.660 18.365 1.295 RESID 100 (A): H 8.682 8.682 7.869 0.813 RESID 101 (L): N 118.815 118.815 120.550 -1.735 RESID 101 (L): HA 3.680 3.680 3.954 -0.274 RESID 101 (L): C 178.930 178.930 178.814 0.116 RESID 101 (L): CA 57.700 57.700 57.850 -0.150 RESID 101 (L): CB 42.400 42.400 41.534 0.866 RESID 101 (L): H 6.637 6.637 7.360 -0.723 RESID 102 (G): N 103.700 103.700 106.270 -2.570 RESID 102 (G): C 175.530 175.530 176.100 -0.570 RESID 102 (G): CA 48.000 48.000 47.259 0.741 RESID 102 (G): H 7.330 7.330 7.868 -0.538 RESID 103 (M): N 120.330 120.330 121.619 -1.289 RESID 103 (M): HA 4.254 4.254 4.253 0.001 RESID 103 (M): C 179.688 179.688 178.618 1.070 RESID 103 (M): CA 59.615 59.615 59.576 0.039 RESID 103 (M): CB 33.290 33.290 32.612 0.678 RESID 103 (M): H 8.407 8.407 7.798 0.609 RESID 104 (L): N 123.450 123.450 119.974 3.476 RESID 104 (L): HA 4.196 4.196 3.712 0.484 RESID 104 (L): C 177.620 177.620 178.820 -1.200 RESID 104 (L): CA 57.970 57.970 57.948 0.022 RESID 104 (L): CB 41.300 41.300 41.278 0.022 RESID 104 (L): H 8.330 8.330 8.668 -0.338 RESID 105 (H): N 119.040 119.040 119.225 -0.185 RESID 105 (H): HA 3.877 3.877 4.049 -0.172 RESID 105 (H): C 177.100 177.100 177.042 0.058 RESID 105 (H): CA 60.970 60.970 60.669 0.301 RESID 105 (H): CB 28.593 28.593 29.679 -1.086 RESID 105 (H): H 8.050 8.050 8.365 -0.315 RESID 106 (D): N 119.950 119.950 119.133 0.817 RESID 106 (D): HA 4.330 4.330 4.361 -0.031 RESID 106 (D): C 179.300 179.300 178.396 0.904 RESID 106 (D): CA 57.810 57.810 57.256 0.554 RESID 106 (D): CB 40.400 40.400 41.159 -0.759 RESID 107 (K): N 122.060 122.060 120.000 2.060 RESID 107 (K): HA 4.133 4.133 4.055 0.078 RESID 107 (K): C 178.100 178.100 179.451 -1.351 RESID 107 (K): CA 58.200 58.200 58.686 -0.486 RESID 107 (K): CB 32.360 32.360 32.147 0.214 RESID 108 (L): N 115.610 115.610 117.905 -2.295 RESID 108 (L): HA 4.068 4.068 4.160 -0.092 RESID 108 (L): C 178.866 178.866 178.281 0.585 RESID 108 (L): CA 55.954 55.954 56.823 -0.869 RESID 108 (L): CB 42.160 42.160 41.599 0.561 RESID 108 (L): H 7.828 7.828 8.495 -0.667 RESID 109 (S): N 116.362 116.362 115.338 1.024 RESID 109 (S): HA 4.299 4.299 4.240 0.059 RESID 109 (S): C 175.660 175.660 176.788 -1.128 RESID 109 (S): CA 62.350 62.350 61.281 1.069 RESID 109 (S): CB 62.815 62.815 62.951 -0.136 RESID 109 (S): H 8.278 8.278 8.575 -0.297 RESID 110 (T): N 110.230 110.230 115.500 -5.270 RESID 110 (T): HA 4.615 4.615 4.226 0.389 RESID 110 (T): C 175.990 175.990 175.466 0.524 RESID 110 (T): CA 62.090 62.090 64.269 -2.179 RESID 110 (T): CB 68.800 68.800 68.502 0.298 RESID 110 (T): H 7.211 7.211 7.861 -0.650 RESID 111 (K): N 119.900 119.900 119.780 0.120 RESID 111 (K): HA 4.512 4.512 4.516 -0.004 RESID 111 (K): C 176.916 176.916 176.454 0.462 RESID 111 (K): CA 55.654 55.654 55.165 0.489 RESID 111 (K): CB 30.843 30.843 32.014 -1.171 RESID 112 (G): N 107.910 107.910 108.116 -0.206 RESID 112 (G): C 176.250 176.250 174.077 2.173 RESID 112 (G): CA 47.040 47.040 45.677 1.363 RESID 112 (G): H 8.366 8.366 7.592 0.774 RESID 113 (V): N 113.530 113.530 114.634 -1.104 RESID 113 (V): HA 4.474 4.474 4.451 0.023 RESID 113 (V): C 174.630 174.630 174.621 0.009 RESID 113 (V): CA 59.450 59.450 60.556 -1.106 RESID 113 (V): CB 32.550 32.550 32.832 -0.282 RESID 113 (V): H 6.903 6.903 6.933 -0.030 RESID 114 (K): N 123.020 123.020 119.302 3.718 RESID 114 (K): HA 4.505 4.505 4.511 -0.006 RESID 114 (K): C 175.000 175.000 174.707 0.293 RESID 114 (K): CA 54.200 54.200 54.549 -0.349 RESID 114 (K): CB 33.340 33.340 34.680 -1.340 RESID 115 (F): N 123.290 123.290 120.507 2.783 RESID 115 (F): HA 5.713 5.713 5.756 -0.043 RESID 115 (F): C 177.605 177.605 176.401 1.204 RESID 115 (F): CA 58.610 58.610 56.726 1.884 RESID 115 (F): CB 41.000 41.000 41.794 -0.794 RESID 115 (F): H 8.494 8.494 8.386 0.108 RESID 116 (V): N 115.790 115.790 115.423 0.367 RESID 116 (V): HA 4.492 4.492 4.391 0.101 RESID 116 (V): C 175.414 175.414 176.029 -0.615 RESID 116 (V): CA 58.986 58.986 59.431 -0.445 RESID 116 (V): CB 34.100 34.100 34.522 -0.422 RESID 116 (V): H 8.889 8.889 8.501 0.388 RESID 117 (G): N 108.300 108.300 108.040 0.260 RESID 117 (G): C 176.180 176.180 174.744 1.436 RESID 117 (G): CA 47.800 47.800 45.510 2.290 RESID 117 (G): H 9.810 9.810 8.677 1.133 RESID 118 (Y): N 120.050 120.050 119.547 0.503 RESID 118 (Y): HA 4.954 4.954 4.822 0.132 RESID 118 (Y): C 177.450 177.450 176.099 1.351 RESID 118 (Y): CA 56.240 56.240 57.295 -1.055 RESID 118 (Y): CB 36.110 36.110 39.009 -2.899 RESID 118 (Y): H 8.592 8.592 7.571 1.021 RESID 119 (W): N 125.500 125.500 122.339 3.161 RESID 119 (W): HA 6.028 6.028 5.157 0.871 RESID 119 (W): C 173.090 173.090 174.273 -1.183 RESID 119 (W): CA 53.900 53.900 54.383 -0.483 RESID 119 (W): CB 36.250 36.250 33.066 3.184 RESID 119 (W): H 7.926 7.926 8.199 -0.273 RESID 120 (P): HA 4.810 4.810 4.720 0.090 RESID 120 (P): CA 63.680 63.680 62.830 0.850 RESID 120 (P): CB 32.250 32.250 32.683 -0.433 RESID 121 (T): N 109.114 109.114 111.415 -2.301 RESID 121 (T): HA 4.142 4.142 3.516 0.626 RESID 121 (T): C 176.300 176.300 175.521 0.779 RESID 121 (T): CA 61.230 61.230 62.542 -1.312 RESID 121 (T): CB 69.890 69.890 68.625 1.265 RESID 121 (T): H 7.356 7.356 8.363 -1.007 RESID 122 (E): N 123.980 123.980 122.016 1.964 RESID 122 (E): HA 4.238 4.238 4.017 0.221 RESID 122 (E): C 177.830 177.830 177.887 -0.057 RESID 122 (E): CA 58.230 58.230 57.631 0.599 RESID 122 (E): CB 29.770 29.770 29.909 -0.139 RESID 123 (G): N 114.570 114.570 113.352 1.218 RESID 123 (G): C 173.700 173.700 174.401 -0.701 RESID 123 (G): CA 45.400 45.400 45.470 -0.070 RESID 123 (G): H 9.181 9.181 8.793 0.388 RESID 124 (Y): N 118.923 118.923 121.028 -2.105 RESID 124 (Y): HA 5.310 5.310 4.627 0.683 RESID 124 (Y): C 175.680 175.680 175.236 0.444 RESID 124 (Y): CA 56.470 56.470 58.600 -2.130 RESID 124 (Y): CB 41.000 41.000 40.207 0.793 RESID 124 (Y): H 7.877 7.877 7.784 0.093 RESID 125 (E): N 124.890 124.890 121.803 3.087 RESID 125 (E): HA 4.700 4.700 4.567 0.133 RESID 125 (E): C 172.880 172.880 175.106 -2.226 RESID 125 (E): CA 55.430 55.430 55.612 -0.182 RESID 125 (E): CB 31.420 31.420 31.795 -0.375 RESID 126 (F): N 119.166 119.166 120.236 -1.070 RESID 126 (F): HA 4.809 4.809 4.462 0.347 RESID 126 (F): C 173.750 173.750 174.721 -0.971 RESID 126 (F): CA 56.790 56.790 58.222 -1.432 RESID 126 (F): CB 40.050 40.050 38.551 1.499 RESID 126 (F): H 7.716 7.716 7.979 -0.263 RESID 127 (T): N 106.800 106.800 114.870 -8.070 RESID 127 (T): HA 4.400 4.400 3.338 1.062 RESID 127 (T): C 175.300 175.300 174.033 1.267 RESID 127 (T): CA 61.100 61.100 63.134 -2.034 RESID 127 (T): CB 70.600 70.600 68.065 2.535 RESID 127 (T): H 7.220 7.220 6.530 0.690 RESID 128 (S): N 118.360 118.360 115.595 2.765 RESID 128 (S): HA 4.680 4.680 4.544 0.136 RESID 128 (S): C 175.720 175.720 173.942 1.778 RESID 128 (S): CA 56.250 56.250 56.859 -0.609 RESID 128 (S): CB 65.635 65.635 64.323 1.312 RESID 128 (S): H 7.411 7.411 8.141 -0.730 RESID 129 (P): HA 4.775 4.775 4.545 0.230 RESID 129 (P): CA 62.500 62.500 64.134 -1.634 RESID 129 (P): CB 32.400 32.400 32.218 0.182 RESID 130 (K): N 122.014 122.014 118.930 3.084 RESID 130 (K): HA 4.233 4.233 4.449 -0.216 RESID 130 (K): CA 61.700 61.700 58.004 3.696 RESID 130 (K): CB 30.570 30.570 30.358 0.212 RESID 131 (P): HA 4.518 4.518 4.488 0.030 RESID 131 (P): C 174.000 174.000 175.026 -1.026 RESID 131 (P): CA 64.700 64.700 62.520 2.180 RESID 131 (P): CB 31.200 31.200 30.219 0.981 RESID 132 (V): N 113.260 113.260 116.912 -3.652 RESID 132 (V): HA 5.200 5.200 4.866 0.334 RESID 132 (V): C 175.210 175.210 174.970 0.240 RESID 132 (V): CA 59.620 59.620 59.898 -0.278 RESID 132 (V): CB 34.980 34.980 35.800 -0.820 RESID 132 (V): H 6.697 6.697 7.624 -0.927 RESID 133 (I): N 119.940 119.940 117.464 2.476 RESID 133 (I): HA 4.380 4.380 4.521 -0.141 RESID 133 (I): C 175.440 175.440 175.247 0.193 RESID 133 (I): CA 60.450 60.450 58.962 1.488 RESID 133 (I): CB 42.100 42.100 40.028 2.072 RESID 133 (I): H 8.756 8.756 8.660 0.096 RESID 134 (A): N 122.632 122.632 123.939 -1.307 RESID 134 (A): HA 3.960 3.960 3.926 0.034 RESID 134 (A): C 178.312 178.312 177.237 1.075 RESID 134 (A): CA 53.080 53.080 54.619 -1.539 RESID 134 (A): CB 16.836 16.836 17.249 -0.413 RESID 134 (A): H 8.523 8.523 8.511 0.012 RESID 135 (D): N 117.366 117.366 122.714 -5.348 RESID 135 (D): HA 4.252 4.252 4.669 -0.417 RESID 135 (D): C 176.387 176.387 176.642 -0.255 RESID 135 (D): CA 55.210 55.210 53.357 1.853 RESID 135 (D): CB 39.700 39.700 41.236 -1.536 RESID 136 (G): N 104.310 104.310 108.076 -3.766 RESID 136 (G): C 174.922 174.922 174.926 -0.004 RESID 136 (G): CA 45.100 45.100 45.386 -0.287 RESID 136 (G): H 7.610 7.610 8.329 -0.719 RESID 137 (Q): N 118.784 118.784 117.697 1.087 RESID 137 (Q): HA 4.055 4.055 4.435 -0.380 RESID 137 (Q): C 176.390 176.390 175.452 0.938 RESID 137 (Q): CA 57.640 57.640 55.806 1.834 RESID 137 (Q): CB 30.230 30.230 30.243 -0.013 RESID 137 (Q): H 7.870 7.870 7.880 -0.010 RESID 138 (L): N 118.040 118.040 115.831 2.209 RESID 138 (L): HA 4.987 4.987 4.986 0.001 RESID 138 (L): C 175.913 175.913 175.042 0.871 RESID 138 (L): CA 53.600 53.600 53.215 0.385 RESID 138 (L): CB 46.400 46.400 44.971 1.429 RESID 138 (L): H 7.356 7.356 7.195 0.161 RESID 139 (F): N 119.060 119.060 118.965 0.095 RESID 139 (F): HA 5.310 5.310 4.901 0.409 RESID 139 (F): C 178.780 178.780 177.598 1.182 RESID 139 (F): CA 56.850 56.850 57.219 -0.370 RESID 139 (F): CB 43.460 43.460 39.852 3.608 RESID 139 (F): H 10.094 10.094 8.869 1.225 RESID 140 (V): N 109.690 109.690 113.765 -4.075 RESID 140 (V): HA 3.481 3.481 3.350 0.131 RESID 140 (V): C 172.790 172.790 175.403 -2.613 RESID 140 (V): CA 62.000 62.000 63.616 -1.616 RESID 140 (V): CB 30.550 30.550 31.184 -0.634 RESID 140 (V): H 7.470 7.470 8.001 -0.531 RESID 141 (G): N 107.060 107.060 105.164 1.896 RESID 141 (G): C 171.513 171.513 172.517 -1.004 RESID 141 (G): CA 45.430 45.430 44.430 1.000 RESID 141 (G): H 7.137 7.137 7.282 -0.145 RESID 142 (L): N 117.863 117.863 120.282 -2.419 RESID 142 (L): HA 2.975 2.975 4.260 -1.285 RESID 142 (L): C 173.640 173.640 175.108 -1.468 RESID 142 (L): CA 55.920 55.920 54.599 1.321 RESID 142 (L): CB 37.550 37.550 42.504 -4.954 RESID 142 (L): H 7.517 7.517 7.642 -0.125 RESID 143 (A): N 126.990 126.990 129.210 -2.220 RESID 143 (A): HA 4.277 4.277 4.334 -0.057 RESID 143 (A): C 175.730 175.730 175.806 -0.076 RESID 143 (A): CA 49.440 49.440 50.325 -0.885 RESID 143 (A): CB 23.310 23.310 19.201 4.109 RESID 143 (A): H 5.186 5.186 8.212 -3.026 RESID 144 (L): N 125.477 125.477 123.996 1.481 RESID 144 (L): HA 4.780 4.780 5.009 -0.229 RESID 144 (L): C 174.473 174.473 175.536 -1.063 RESID 144 (L): CA 53.240 53.240 53.240 -0.000 RESID 144 (L): CB 45.300 45.300 45.883 -0.583 RESID 144 (L): H 8.758 8.758 8.016 0.742 RESID 145 (D): N 118.915 118.915 118.750 0.165 RESID 145 (D): HA 5.532 5.532 5.139 0.393 RESID 145 (D): C 176.470 176.470 176.060 0.410 RESID 145 (D): CA 52.630 52.630 53.226 -0.596 RESID 145 (D): CB 43.000 43.000 44.041 -1.041 RESID 146 (E): N 124.813 124.813 124.007 0.806 RESID 146 (E): HA 4.376 4.376 4.556 -0.180 RESID 146 (E): C 177.290 177.290 176.325 0.965 RESID 146 (E): CA 56.120 56.120 55.894 0.226 RESID 146 (E): CB 30.150 30.150 29.166 0.984 RESID 147 (T): N 118.328 118.328 112.893 5.435 RESID 147 (T): HA 4.200 4.200 4.673 -0.473 RESID 147 (T): C 175.683 175.683 174.555 1.128 RESID 147 (T): CA 66.250 66.250 62.940 3.310 RESID 147 (T): CB 69.600 69.600 70.217 -0.617 RESID 147 (T): H 8.562 8.562 8.805 -0.243 RESID 148 (N): N 115.550 115.550 118.760 -3.210 RESID 148 (N): HA 4.987 4.987 4.879 0.108 RESID 148 (N): C 175.870 175.870 174.910 0.960 RESID 148 (N): CA 53.700 53.700 54.822 -1.122 RESID 148 (N): CB 41.880 41.880 39.853 2.027 RESID 148 (N): H 9.118 9.118 8.787 0.331 RESID 149 (Q): N 117.400 117.400 119.885 -2.485 RESID 149 (Q): HA 4.843 4.843 4.244 0.599 RESID 149 (Q): C 177.780 177.780 176.358 1.422 RESID 149 (Q): CA 53.900 53.900 56.215 -2.315 RESID 149 (Q): CB 29.300 29.300 28.682 0.618 RESID 149 (Q): H 7.555 7.555 8.552 -0.997 RESID 150 (Y): N 120.674 120.674 118.137 2.537 RESID 150 (Y): HA 4.528 4.528 4.173 0.355 RESID 150 (Y): C 177.830 177.830 176.436 1.394 RESID 150 (Y): CA 58.487 58.487 58.057 0.430 RESID 150 (Y): CB 36.600 36.600 36.833 -0.233 RESID 150 (Y): H 6.983 6.983 7.791 -0.808 RESID 151 (D): N 120.810 120.810 119.480 1.330 RESID 151 (D): HA 4.515 4.515 4.630 -0.115 RESID 151 (D): C 176.400 176.400 177.268 -0.868 RESID 151 (D): CA 55.400 55.400 55.987 -0.587 RESID 151 (D): CB 39.080 39.080 41.332 -2.252 RESID 152 (L): N 118.083 118.083 113.169 4.914 RESID 152 (L): HA 4.676 4.676 4.684 -0.008 RESID 152 (L): C 178.470 178.470 178.317 0.153 RESID 152 (L): CA 54.600 54.600 55.653 -1.053 RESID 152 (L): CB 42.600 42.600 43.041 -0.441 RESID 152 (L): H 7.453 7.453 7.579 -0.126 RESID 153 (S): N 116.407 116.407 119.076 -2.669 RESID 153 (S): HA 3.960 3.960 3.996 -0.036 RESID 153 (S): C 174.590 174.590 175.751 -1.161 RESID 153 (S): CA 63.400 63.400 62.783 0.617 RESID 153 (S): CB 63.100 63.100 62.700 0.400 RESID 153 (S): H 7.360 7.360 8.519 -1.159 RESID 154 (D): N 121.960 121.960 120.400 1.560 RESID 154 (D): HA 4.310 4.310 4.358 -0.048 RESID 154 (D): C 178.640 178.640 177.760 0.880 RESID 154 (D): CA 59.000 59.000 57.379 1.621 RESID 154 (D): CB 39.570 39.570 40.919 -1.349 RESID 155 (E): N 121.310 121.310 119.082 2.228 RESID 155 (E): HA 4.185 4.185 4.119 0.066 RESID 155 (E): C 179.600 179.600 179.066 0.534 RESID 155 (E): CA 59.450 59.450 59.004 0.446 RESID 155 (E): CB 29.400 29.400 29.632 -0.232 RESID 156 (R): N 121.394 121.394 119.790 1.604 RESID 156 (R): HA 4.300 4.300 4.483 -0.183 RESID 156 (R): C 177.330 177.330 179.078 -1.748 RESID 156 (R): CA 60.460 60.460 57.228 3.232 RESID 156 (R): CB 30.760 30.760 30.066 0.694 RESID 157 (I): N 118.390 118.390 121.312 -2.922 RESID 157 (I): HA 3.434 3.434 3.819 -0.385 RESID 157 (I): C 178.814 178.814 177.941 0.873 RESID 157 (I): CA 66.694 66.694 66.111 0.583 RESID 157 (I): CB 38.853 38.853 37.907 0.946 RESID 157 (I): H 8.966 8.966 8.292 0.674 RESID 158 (Q): N 120.060 120.060 119.440 0.620 RESID 158 (Q): HA 3.956 3.956 3.992 -0.036 RESID 158 (Q): C 178.843 178.843 178.378 0.465 RESID 158 (Q): CA 60.600 60.600 59.231 1.369 RESID 158 (Q): CB 28.390 28.390 28.280 0.110 RESID 158 (Q): H 8.394 8.394 7.950 0.444 RESID 159 (S): N 115.613 115.613 115.580 0.033 RESID 159 (S): HA 4.455 4.455 4.543 -0.088 RESID 159 (S): C 177.330 177.330 176.731 0.599 RESID 159 (S): CA 62.400 62.400 60.536 1.864 RESID 159 (S): CB 63.760 63.760 63.379 0.381 RESID 159 (S): H 8.460 8.460 8.112 0.348 RESID 160 (W): N 126.820 126.820 125.218 1.602 RESID 160 (W): HA 4.465 4.465 4.075 0.390 RESID 160 (W): C 178.050 178.050 177.626 0.424 RESID 160 (W): CA 62.700 62.700 61.927 0.773 RESID 160 (W): CB 29.360 29.360 29.518 -0.158 RESID 160 (W): H 9.318 9.318 7.917 1.401 RESID 161 (C): N 116.750 116.750 118.289 -1.539 RESID 161 (C): HA 3.883 3.883 3.714 0.169 RESID 161 (C): C 176.270 176.270 176.815 -0.545 RESID 161 (C): CA 65.360 65.360 64.320 1.040 RESID 161 (C): CB 27.880 27.880 26.603 1.277 RESID 161 (C): H 8.950 8.950 8.955 -0.005 RESID 162 (E): N 118.096 118.096 119.233 -1.137 RESID 162 (E): HA 3.930 3.930 4.044 -0.114 RESID 162 (E): C 178.680 178.680 177.792 0.888 RESID 162 (E): CA 59.730 59.730 59.205 0.526 RESID 162 (E): CB 29.430 29.430 29.536 -0.106 RESID 163 (Q): N 120.790 120.790 117.880 2.910 RESID 163 (Q): HA 4.177 4.177 4.107 0.070 RESID 163 (Q): C 179.690 179.690 178.017 1.673 RESID 163 (Q): CA 59.540 59.540 58.141 1.399 RESID 163 (Q): CB 29.000 29.000 28.741 0.259 RESID 163 (Q): H 8.205 8.205 7.425 0.780 RESID 164 (I): N 114.860 114.860 118.735 -3.875 RESID 164 (I): HA 4.043 4.043 3.865 0.178 RESID 164 (I): C 178.680 178.680 177.320 1.360 RESID 164 (I): CA 66.210 66.210 63.994 2.216 RESID 164 (I): CB 37.700 37.700 37.630 0.070 RESID 164 (I): H 9.005 9.005 7.927 1.078 RESID 165 (L): N 123.900 123.900 115.867 8.033 RESID 165 (L): HA 4.150 4.150 4.211 -0.061 RESID 165 (L): C 180.520 180.520 177.262 3.258 RESID 165 (L): CA 58.300 58.300 57.163 1.137 RESID 165 (L): CB 41.050 41.050 41.228 -0.178 RESID 165 (L): H 7.825 7.825 8.106 -0.281 RESID 166 (N): N 120.112 120.112 117.947 2.165 RESID 166 (N): HA 4.583 4.583 4.763 -0.180 RESID 166 (N): C 178.440 178.440 177.109 1.331 RESID 166 (N): CA 56.420 56.420 55.933 0.487 RESID 166 (N): CB 38.420 38.420 39.827 -1.407 RESID 166 (N): H 7.760 7.760 7.893 -0.133 RESID 167 (E): N 121.370 121.370 121.773 -0.403 RESID 167 (E): HA 4.103 4.103 4.007 0.096 RESID 167 (E): C 180.332 180.332 179.380 0.952 RESID 167 (E): CA 60.150 60.150 59.737 0.413 RESID 167 (E): CB 31.020 31.020 29.683 1.337 RESID 168 (M): N 118.532 118.532 117.475 1.057 RESID 168 (M): HA 4.015 4.015 4.276 -0.261 RESID 168 (M): C 176.600 176.600 178.028 -1.428 RESID 168 (M): CA 59.300 59.300 59.446 -0.146 RESID 168 (M): CB 33.400 33.400 32.827 0.573 RESID 168 (M): H 8.718 8.718 8.434 0.284 RESID 169 (A): N 121.922 121.922 121.923 -0.001 RESID 169 (A): HA 4.174 4.174 4.197 -0.023 RESID 169 (A): C 179.410 179.410 179.619 -0.209 RESID 169 (A): CA 54.400 54.400 54.705 -0.305 RESID 169 (A): CB 18.410 18.410 18.535 -0.125 RESID 169 (A): H 7.448 7.448 7.837 -0.389 RESID 170 (E): N 117.300 117.300 116.698 0.602 RESID 170 (E): HA 4.095 4.095 4.107 -0.012 RESID 170 (E): C 177.470 177.470 179.084 -1.614 RESID 170 (E): CA 57.950 57.950 58.674 -0.724 RESID 170 (E): CB 29.775 29.775 29.484 0.291 RESID 171 (H): N 117.944 117.944 119.723 -1.779 RESID 171 (H): HA 4.500 4.500 4.358 0.142 RESID 171 (H): C 175.120 175.120 176.757 -1.637 RESID 171 (H): CA 57.200 57.200 58.750 -1.550 RESID 171 (H): CB 30.600 30.600 30.007 0.593 RESID 171 (H): H 7.788 7.788 7.708 0.080 RESID 172 (Y): N 120.040 120.040 118.953 1.087 RESID 172 (Y): HA 4.593 4.593 4.301 0.292 RESID 172 (Y): C 174.612 174.612 175.685 -1.073 RESID 172 (Y): CA 57.980 57.980 58.536 -0.556 RESID 172 (Y): CB 38.980 38.980 38.696 0.284 RESID 172 (Y): H 7.820 7.820 7.987 -0.167 N HA C CA CB H RESID 3 (M): 2.543 0.130 -0.676 0.580 -2.468 -0.484 RESID 4 (G): 6.750 ----- -1.675 -0.740 ----- 0.065 RESID 5 (L): 3.016 1.202 1.356 1.000 3.140 0.247 RESID 6 (F): -0.613 0.009 -1.616 -1.150 -0.166 -0.268 RESID 7 (Y): 0.518 0.073 -2.126 -0.982 0.346 -0.213 RESID 8 (G): 0.671 ----- -0.362 -0.319 ----- -1.441 RESID 9 (S): 0.866 0.010 0.754 0.340 0.785 1.238 RESID 10 (S): 10.280 0.385 0.094 1.229 0.836 2.557 RESID 11 (T): -0.283 0.593 -1.057 -1.847 -1.834 1.051 RESID 12 (C): -5.342 -0.697 0.925 5.222 -1.679 0.017 RESID 13 (Y): 4.893 -0.191 2.714 3.883 -0.700 3.693 RESID 14 (T): 10.177 0.059 1.325 1.322 -0.306 2.807 RESID 15 (E): 0.155 -0.302 -1.823 -0.370 1.091 ----- RESID 16 (M): 1.630 -0.100 1.255 -0.008 0.070 0.035 RESID 17 (A): 0.206 -0.026 -0.788 0.069 -0.099 -0.545 RESID 18 (A): 0.026 -0.021 -0.006 -0.145 1.013 -0.627 RESID 19 (E): -1.540 -0.219 -0.812 0.169 -0.087 ----- RESID 20 (K): -0.298 0.036 0.038 0.362 0.409 ----- RESID 21 (I): 0.339 -0.300 -0.590 0.051 0.452 -0.507 RESID 22 (R): 0.146 -0.282 -0.817 -0.025 -0.778 ----- RESID 23 (D): -0.500 -0.054 -0.462 -0.405 -0.640 ----- RESID 24 (I): 1.642 0.011 0.362 -0.641 0.220 -0.296 RESID 25 (I): 4.006 -0.218 0.020 2.638 -0.745 0.354 RESID 26 (G): 3.749 ----- 1.467 -0.312 ----- 0.244 RESID 27 (P): ----- -0.334 -0.244 1.151 0.049 ----- RESID 28 (E): -1.984 0.081 -0.374 -0.839 -0.757 ----- RESID 29 (L): 8.161 -0.050 0.700 0.689 1.045 0.303 RESID 30 (V): -1.704 -0.373 -1.169 0.438 0.126 -0.520 RESID 31 (T): 3.249 -0.239 -0.390 0.779 -0.551 -0.339 RESID 32 (L): 1.038 0.093 0.105 0.100 1.065 0.070 RESID 33 (H): -0.146 -0.388 -1.520 0.129 0.548 0.272 RESID 34 (N): 0.924 -0.547 1.933 -0.571 -0.480 0.625 RESID 35 (L): 2.553 0.136 -0.127 0.050 1.500 0.324 RESID 36 (K): 4.633 -0.196 -0.787 1.031 0.750 ----- RESID 37 (D): -3.103 -0.014 -0.492 0.153 1.185 ----- RESID 38 (D): 0.163 -0.037 -1.103 -1.304 -0.389 ----- RESID 39 (S): -2.567 -0.112 0.719 -1.408 1.183 -0.262 RESID 40 (P): ----- -0.265 -1.049 -0.070 -0.355 ----- RESID 41 (K): 1.461 -0.137 0.979 -0.930 0.357 ----- RESID 42 (L): 1.242 -0.169 -0.168 0.027 0.982 0.068 RESID 43 (M): 0.386 -0.560 0.843 1.654 0.673 0.260 RESID 44 (E): -6.052 -0.530 -0.589 0.991 -0.456 ----- RESID 45 (Q): -2.575 0.139 -1.770 -1.309 -0.531 -0.037 RESID 46 (Y): -0.727 0.159 -1.479 -0.791 3.232 -0.267 RESID 47 (D): -1.325 -0.200 0.834 1.837 0.809 ----- RESID 48 (V): 1.086 0.074 0.132 -0.395 0.698 0.196 RESID 49 (L): 3.330 0.181 -0.719 -0.956 -0.593 0.374 RESID 50 (I): 3.723 0.660 0.670 -1.150 -0.736 0.002 RESID 51 (L): -1.023 0.350 -1.443 -0.872 -2.132 0.080 RESID 52 (G): -4.423 ----- 2.049 0.090 ----- -0.451 RESID 53 (I): 2.808 0.464 -0.209 0.205 4.245 0.429 RESID 54 (P): ----- 0.443 -1.277 0.058 -0.836 ----- RESID 55 (T): -6.287 -0.191 -1.583 -1.516 0.385 -1.598 RESID 56 (W): 2.667 -1.842 -2.378 0.310 0.874 -0.343 RESID 57 (D): -5.875 0.425 -1.104 1.063 0.381 ----- RESID 58 (F): -2.706 -0.141 -0.278 1.116 -2.194 0.189 RESID 59 (G): -0.301 ----- -1.202 0.797 ----- -0.601 RESID 60 (E): 0.526 -0.056 -0.094 -0.937 -0.390 ----- RESID 61 (I): -0.738 -0.570 -1.062 -0.022 0.123 -0.297 RESID 62 (Q): 1.391 -0.252 -0.011 0.935 -2.491 -2.969 RESID 63 (E): -1.522 -0.293 -0.191 1.952 0.784 ----- RESID 64 (D): -1.126 0.082 1.340 1.728 0.138 ----- RESID 65 (W): -0.355 -0.171 0.748 0.237 0.307 -0.339 RESID 66 (E): 2.568 -0.030 -0.332 0.577 -0.375 ----- RESID 67 (A): -0.557 -0.000 0.326 -0.054 -0.150 -0.064 RESID 68 (V): -4.851 0.289 -0.136 -2.848 -0.103 -0.360 RESID 69 (W): 3.628 -0.014 1.647 -1.481 1.760 -0.624 RESID 70 (D): -3.730 0.077 -0.311 -1.217 -1.117 ----- RESID 71 (Q): 0.715 0.063 0.075 -0.726 0.293 0.274 RESID 72 (L): -1.687 -0.183 0.190 -0.098 0.170 -0.240 RESID 73 (D): -2.875 -0.240 0.343 0.461 -1.043 ----- RESID 74 (D): -1.713 0.012 -0.388 0.305 0.101 ----- RESID 75 (L): -0.416 -0.182 1.059 -0.004 0.386 -0.230 RESID 76 (N): 5.858 -0.189 0.093 -0.077 -1.675 1.199 RESID 77 (L): 0.557 -0.188 -1.014 -1.786 0.030 0.195 RESID 78 (E): -0.799 -0.618 0.734 1.565 1.002 ----- RESID 79 (G): -0.595 ----- -0.186 0.204 ----- -0.184 RESID 80 (K): 0.415 -0.090 -0.733 0.815 -0.735 ----- RESID 81 (I): 1.003 0.159 -0.908 -1.490 -0.194 -0.498 RESID 82 (V): 2.618 0.227 -1.569 0.097 -0.184 -0.032 RESID 83 (A): 1.574 0.013 -0.762 -0.239 2.322 0.300 RESID 84 (L): -2.493 -0.152 -1.089 -0.448 1.538 1.184 RESID 85 (Y): -3.133 -0.311 -1.348 0.952 1.528 0.404 RESID 86 (G): 2.097 ----- -1.147 -0.334 ----- 0.371 RESID 87 (L): 5.086 0.267 2.216 0.702 -0.107 -1.050 RESID 88 (G): 1.566 ----- 1.104 1.448 ----- -0.004 RESID 89 (D): 4.304 0.107 -0.008 -0.571 -1.594 ----- RESID 90 (Q): 1.115 -0.699 -2.887 0.690 -0.554 -0.183 RESID 91 (L): -2.162 0.297 1.582 -0.423 -0.443 -1.832 RESID 92 (G): 6.093 ----- 0.364 1.171 ----- 0.539 RESID 93 (Y): -3.213 -0.368 -0.067 0.368 -0.723 -0.725 RESID 94 (G): 1.090 ----- 1.959 2.640 ----- -0.334 RESID 95 (E): 2.186 -0.000 -1.362 -0.264 -0.657 ----- RESID 96 (W): 1.867 0.532 3.306 1.231 -0.019 -0.053 RESID 97 (F): 4.392 0.971 -2.756 -2.945 0.466 -1.247 RESID 98 (L): -10.228 -0.172 2.091 -0.164 -0.560 -1.211 RESID 99 (D): 1.861 -0.373 1.602 1.368 -1.043 ----- RESID 100 (A): -3.426 -0.216 -0.729 -0.107 1.295 0.813 RESID 101 (L): -1.735 -0.274 0.116 -0.150 0.866 -0.723 RESID 102 (G): -2.570 ----- -0.570 0.741 ----- -0.538 RESID 103 (M): -1.289 0.001 1.070 0.039 0.678 0.609 RESID 104 (L): 3.476 0.484 -1.200 0.022 0.022 -0.338 RESID 105 (H): -0.185 -0.172 0.058 0.301 -1.086 -0.315 RESID 106 (D): 0.817 -0.031 0.904 0.554 -0.759 ----- RESID 107 (K): 2.060 0.078 -1.351 -0.486 0.214 ----- RESID 108 (L): -2.295 -0.092 0.585 -0.869 0.561 -0.667 RESID 109 (S): 1.024 0.059 -1.128 1.069 -0.136 -0.297 RESID 110 (T): -5.270 0.389 0.524 -2.179 0.298 -0.650 RESID 111 (K): 0.120 -0.004 0.462 0.489 -1.171 ----- RESID 112 (G): -0.206 ----- 2.173 1.363 ----- 0.774 RESID 113 (V): -1.104 0.023 0.009 -1.106 -0.282 -0.030 RESID 114 (K): 3.718 -0.006 0.293 -0.349 -1.340 ----- RESID 115 (F): 2.783 -0.043 1.204 1.884 -0.794 0.108 RESID 116 (V): 0.367 0.101 -0.615 -0.445 -0.422 0.388 RESID 117 (G): 0.260 ----- 1.436 2.290 ----- 1.133 RESID 118 (Y): 0.503 0.132 1.351 -1.055 -2.899 1.021 RESID 119 (W): 3.161 0.871 -1.183 -0.483 3.184 -0.273 RESID 120 (P): ----- 0.090 ----- 0.850 -0.433 ----- RESID 121 (T): -2.301 0.626 0.779 -1.312 1.265 -1.007 RESID 122 (E): 1.964 0.221 -0.057 0.599 -0.139 ----- RESID 123 (G): 1.218 ----- -0.701 -0.070 ----- 0.388 RESID 124 (Y): -2.105 0.683 0.444 -2.130 0.793 0.093 RESID 125 (E): 3.087 0.133 -2.226 -0.182 -0.375 ----- RESID 126 (F): -1.070 0.347 -0.971 -1.432 1.499 -0.263 RESID 127 (T): -8.070 1.062 1.267 -2.034 2.535 0.690 RESID 128 (S): 2.765 0.136 1.778 -0.609 1.312 -0.730 RESID 129 (P): ----- 0.230 ----- -1.634 0.182 ----- RESID 130 (K): 3.084 -0.216 ----- 3.696 0.212 ----- RESID 131 (P): ----- 0.030 -1.026 2.180 0.981 ----- RESID 132 (V): -3.652 0.334 0.240 -0.278 -0.820 -0.927 RESID 133 (I): 2.476 -0.141 0.193 1.488 2.072 0.096 RESID 134 (A): -1.307 0.034 1.075 -1.539 -0.413 0.012 RESID 135 (D): -5.348 -0.417 -0.255 1.853 -1.536 ----- RESID 136 (G): -3.766 ----- -0.004 -0.287 ----- -0.719 RESID 137 (Q): 1.087 -0.380 0.938 1.834 -0.013 -0.010 RESID 138 (L): 2.209 0.001 0.871 0.385 1.429 0.161 RESID 139 (F): 0.095 0.409 1.182 -0.370 3.608 1.225 RESID 140 (V): -4.075 0.131 -2.613 -1.616 -0.634 -0.531 RESID 141 (G): 1.896 ----- -1.004 1.000 ----- -0.145 RESID 142 (L): -2.419 -1.285 -1.468 1.321 -4.954 -0.125 RESID 143 (A): -2.220 -0.057 -0.076 -0.885 4.109 -3.026 RESID 144 (L): 1.481 -0.229 -1.063 -0.000 -0.583 0.742 RESID 145 (D): 0.165 0.393 0.410 -0.596 -1.041 ----- RESID 146 (E): 0.806 -0.180 0.965 0.226 0.984 ----- RESID 147 (T): 5.435 -0.473 1.128 3.310 -0.617 -0.243 RESID 148 (N): -3.210 0.108 0.960 -1.122 2.027 0.331 RESID 149 (Q): -2.485 0.599 1.422 -2.315 0.618 -0.997 RESID 150 (Y): 2.537 0.355 1.394 0.430 -0.233 -0.808 RESID 151 (D): 1.330 -0.115 -0.868 -0.587 -2.252 ----- RESID 152 (L): 4.914 -0.008 0.153 -1.053 -0.441 -0.126 RESID 153 (S): -2.669 -0.036 -1.161 0.617 0.400 -1.159 RESID 154 (D): 1.560 -0.048 0.880 1.621 -1.349 ----- RESID 155 (E): 2.228 0.066 0.534 0.446 -0.232 ----- RESID 156 (R): 1.604 -0.183 -1.748 3.232 0.694 ----- RESID 157 (I): -2.922 -0.385 0.873 0.583 0.946 0.674 RESID 158 (Q): 0.620 -0.036 0.465 1.369 0.110 0.444 RESID 159 (S): 0.033 -0.088 0.599 1.864 0.381 0.348 RESID 160 (W): 1.602 0.390 0.424 0.773 -0.158 1.401 RESID 161 (C): -1.539 0.169 -0.545 1.040 1.277 -0.005 RESID 162 (E): -1.137 -0.114 0.888 0.526 -0.106 ----- RESID 163 (Q): 2.910 0.070 1.673 1.399 0.259 0.780 RESID 164 (I): -3.875 0.178 1.360 2.216 0.070 1.078 RESID 165 (L): 8.033 -0.061 3.258 1.137 -0.178 -0.281 RESID 166 (N): 2.165 -0.180 1.331 0.487 -1.407 -0.133 RESID 167 (E): -0.403 0.096 0.952 0.413 1.337 ----- RESID 168 (M): 1.057 -0.261 -1.428 -0.146 0.573 0.284 RESID 169 (A): -0.001 -0.023 -0.209 -0.305 -0.125 -0.389 RESID 170 (E): 0.602 -0.012 -1.614 -0.724 0.291 ----- RESID 171 (H): -1.779 0.142 -1.637 -1.550 0.593 0.080 RESID 172 (Y): 1.087 0.292 -1.073 -0.556 0.284 -0.167 DATA CS_STAT_INFO N RMS: 3.128 ppm Count: 165 Average Difference: -0.352 +/- 3.118 ppm DATA CS_STAT_INFO HA RMS: 0.453 ppm Count: 186 Average Difference: -0.002 +/- 0.454 ppm DATA CS_STAT_INFO C RMS: 1.176 ppm Count: 168 Average Difference: 0.009 +/- 1.180 ppm DATA CS_STAT_INFO CA RMS: 1.262 ppm Count: 171 Average Difference: -0.173 +/- 1.254 ppm DATA CS_STAT_INFO CB RMS: 1.260 ppm Count: 155 Average Difference: -0.098 +/- 1.260 ppm DATA CS_STAT_INFO HN RMS: 0.863 ppm Count: 123 Average Difference: 0.017 +/- 0.867 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (N): N 123.320 123.320 117.051 6.269 RESID 2 (N): HA 5.208 5.208 5.415 -0.207 RESID 2 (N): C 174.590 174.590 173.807 0.783 RESID 2 (N): CA 53.000 53.000 52.597 0.403 RESID 2 (N): CB 39.970 39.970 42.681 -2.712 RESID 2 (N): H 9.428 9.428 9.318 0.110 RESID 3 (M): N 120.920 120.920 118.433 2.487 RESID 3 (M): HA 5.530 5.530 5.470 0.060 RESID 3 (M): C 174.400 174.400 174.751 -0.351 RESID 3 (M): CA 54.643 54.643 54.178 0.465 RESID 3 (M): CB 34.637 34.637 37.870 -3.233 RESID 3 (M): H 8.751 8.751 9.338 -0.587 RESID 4 (G): N 115.542 115.542 109.094 6.448 RESID 4 (G): C 170.413 170.413 172.109 -1.696 RESID 4 (G): CA 43.102 43.102 43.672 -0.570 RESID 4 (G): H 8.927 8.927 8.812 0.115 RESID 5 (L): N 131.030 131.030 128.037 2.993 RESID 5 (L): HA 6.402 6.402 5.290 1.112 RESID 5 (L): C 175.952 175.952 174.489 1.463 RESID 5 (L): CA 53.450 53.450 53.010 0.440 RESID 5 (L): CB 44.592 44.592 41.887 2.705 RESID 5 (L): H 8.928 8.928 8.590 0.338 RESID 6 (F): N 125.790 125.790 126.273 -0.483 RESID 6 (F): HA 5.740 5.740 5.781 -0.041 RESID 6 (F): C 174.300 174.300 175.863 -1.563 RESID 6 (F): CA 55.320 55.320 56.357 -1.037 RESID 6 (F): CB 41.230 41.230 41.495 -0.265 RESID 6 (F): H 9.237 9.237 9.381 -0.144 RESID 7 (Y): N 117.289 117.289 117.399 -0.110 RESID 7 (Y): HA 5.965 5.965 5.945 0.020 RESID 7 (Y): C 171.262 171.262 173.324 -2.062 RESID 7 (Y): CA 55.400 55.400 56.324 -0.924 RESID 7 (Y): CB 41.240 41.240 41.217 0.023 RESID 7 (Y): H 8.125 8.125 8.442 -0.317 RESID 8 (G): N 107.420 107.420 106.327 1.093 RESID 8 (G): C 172.000 172.000 172.227 -0.227 RESID 8 (G): CA 43.944 43.944 44.407 -0.463 RESID 8 (G): H 7.031 7.031 8.436 -1.405 RESID 9 (S): N 118.150 118.150 115.626 2.524 RESID 9 (S): HA 5.200 5.200 5.130 0.070 RESID 9 (S): C 175.000 175.000 174.212 0.788 RESID 9 (S): CA 57.570 57.570 57.360 0.210 RESID 9 (S): CB 66.700 66.700 66.189 0.511 RESID 9 (S): H 9.604 9.604 8.293 1.311 RESID 10 (S): N 131.193 131.193 119.624 11.569 RESID 10 (S): HA 4.775 4.775 4.413 0.362 RESID 10 (S): C 175.730 175.730 175.561 0.169 RESID 10 (S): CA 61.750 61.750 60.344 1.406 RESID 10 (S): CB 64.400 64.400 63.551 0.849 RESID 10 (S): H 11.636 11.636 9.070 2.566 RESID 11 (T): N 115.848 115.848 115.967 -0.119 RESID 11 (T): HA 4.770 4.770 4.202 0.568 RESID 11 (T): C 173.700 173.700 174.687 -0.987 RESID 11 (T): CA 60.700 60.700 62.409 -1.709 RESID 11 (T): CB 67.430 67.430 69.384 -1.954 RESID 11 (T): H 9.550 9.550 8.471 1.079 RESID 12 (C): N 109.780 109.780 114.550 -4.770 RESID 12 (C): HA 4.070 4.070 4.742 -0.672 RESID 12 (C): C 176.220 176.220 175.251 0.969 RESID 12 (C): CA 63.600 63.600 58.301 5.299 RESID 12 (C): CB 26.400 26.400 27.857 -1.457 RESID 12 (C): H 7.437 7.437 7.435 0.002 RESID 13 (Y): N 127.830 127.830 123.086 4.744 RESID 13 (Y): HA 4.103 4.103 4.303 -0.200 RESID 13 (Y): C 180.880 180.880 177.821 3.059 RESID 13 (Y): CA 65.100 65.100 61.164 3.936 RESID 13 (Y): CB 36.835 36.835 37.646 -0.811 RESID 13 (Y): H 10.886 10.886 7.150 3.736 RESID 14 (T): N 124.428 124.428 113.942 10.486 RESID 14 (T): HA 4.160 4.160 4.069 0.091 RESID 14 (T): C 177.760 177.760 176.086 1.674 RESID 14 (T): CA 67.823 67.823 66.963 0.860 RESID 14 (T): CB 68.040 68.040 68.404 -0.364 RESID 14 (T): H 11.405 11.405 8.598 2.807 RESID 15 (E): N 123.050 123.050 123.078 -0.028 RESID 15 (E): HA 2.890 2.890 3.250 -0.360 RESID 15 (E): C 176.392 176.392 178.176 -1.784 RESID 15 (E): CA 59.200 59.200 59.511 -0.311 RESID 15 (E): CB 30.450 30.450 29.358 1.092 RESID 16 (M): N 120.173 120.173 118.456 1.717 RESID 16 (M): HA 4.050 4.050 4.149 -0.099 RESID 16 (M): C 179.940 179.940 178.736 1.204 RESID 16 (M): CA 59.240 59.240 59.219 0.021 RESID 16 (M): CB 32.970 32.970 32.858 0.112 RESID 16 (M): H 8.469 8.469 8.464 0.005 RESID 17 (A): N 121.930 121.930 121.795 0.135 RESID 17 (A): HA 3.836 3.836 3.858 -0.022 RESID 17 (A): C 177.900 177.900 178.755 -0.855 RESID 17 (A): CA 55.200 55.200 55.162 0.038 RESID 17 (A): CB 18.000 18.000 18.119 -0.119 RESID 17 (A): H 7.880 7.880 8.453 -0.573 RESID 18 (A): N 121.477 121.477 121.435 0.042 RESID 18 (A): HA 3.737 3.737 3.837 -0.100 RESID 18 (A): C 179.380 179.380 179.572 -0.192 RESID 18 (A): CA 55.000 55.000 55.168 -0.168 RESID 18 (A): CB 18.830 18.830 17.810 1.020 RESID 18 (A): H 7.374 7.374 8.128 -0.754 RESID 19 (E): N 116.650 116.650 118.090 -1.440 RESID 19 (E): HA 3.616 3.616 3.848 -0.232 RESID 19 (E): C 178.479 178.479 179.297 -0.818 RESID 19 (E): CA 59.730 59.730 59.524 0.206 RESID 19 (E): CB 29.300 29.300 29.392 -0.092 RESID 20 (K): N 119.470 119.470 119.901 -0.431 RESID 20 (K): HA 4.050 4.050 4.017 0.033 RESID 20 (K): C 179.116 179.116 179.047 0.069 RESID 20 (K): CA 59.830 59.830 59.462 0.368 RESID 20 (K): CB 32.850 32.850 32.433 0.417 RESID 21 (I): N 121.030 121.030 120.748 0.282 RESID 21 (I): HA 3.390 3.390 3.671 -0.281 RESID 21 (I): C 177.580 177.580 178.214 -0.634 RESID 21 (I): CA 65.820 65.820 65.761 0.059 RESID 21 (I): CB 38.348 38.348 37.904 0.444 RESID 21 (I): H 8.100 8.100 8.624 -0.524 RESID 22 (R): N 119.720 119.720 119.446 0.274 RESID 22 (R): HA 3.555 3.555 3.853 -0.298 RESID 22 (R): C 177.320 177.320 178.099 -0.779 RESID 22 (R): CA 59.720 59.720 59.731 -0.011 RESID 22 (R): CB 28.932 28.932 29.755 -0.823 RESID 23 (D): N 118.730 118.730 119.448 -0.718 RESID 23 (D): HA 4.363 4.363 4.415 -0.052 RESID 23 (D): C 178.330 178.330 178.796 -0.466 RESID 23 (D): CA 56.950 56.950 57.354 -0.404 RESID 23 (D): CB 40.240 40.240 40.865 -0.625 RESID 24 (I): N 121.090 121.090 119.505 1.585 RESID 24 (I): HA 3.796 3.796 3.771 0.025 RESID 24 (I): C 178.250 178.250 177.919 0.331 RESID 24 (I): CA 64.150 64.150 64.832 -0.682 RESID 24 (I): CB 38.480 38.480 38.266 0.214 RESID 24 (I): H 7.910 7.910 8.227 -0.317 RESID 25 (I): N 121.406 121.406 117.188 4.218 RESID 25 (I): HA 3.646 3.646 3.875 -0.229 RESID 25 (I): C 176.800 176.800 176.736 0.064 RESID 25 (I): CA 65.700 65.700 62.973 2.727 RESID 25 (I): CB 38.190 38.190 38.978 -0.788 RESID 25 (I): H 8.476 8.476 8.042 0.434 RESID 26 (G): N 108.900 108.900 105.296 3.604 RESID 26 (G): C 173.710 173.710 172.275 1.435 RESID 26 (G): CA 44.330 44.330 44.648 -0.318 RESID 26 (G): H 8.016 8.016 7.804 0.212 RESID 27 (P): HA 4.338 4.338 4.717 -0.379 RESID 27 (P): C 177.200 177.200 177.114 0.086 RESID 27 (P): CA 64.686 64.686 63.521 1.165 RESID 27 (P): CB 32.200 32.200 32.024 0.176 RESID 28 (E): N 116.295 116.295 117.915 -1.620 RESID 28 (E): HA 4.270 4.270 4.213 0.057 RESID 28 (E): C 176.980 176.980 177.340 -0.360 RESID 28 (E): CA 57.740 57.740 58.156 -0.415 RESID 28 (E): CB 28.670 28.670 29.554 -0.884 RESID 29 (L): N 120.250 120.250 111.143 9.107 RESID 29 (L): HA 4.636 4.636 4.741 -0.105 RESID 29 (L): C 175.770 175.770 176.094 -0.324 RESID 29 (L): CA 55.800 55.800 55.048 0.752 RESID 29 (L): CB 45.100 45.100 43.626 1.474 RESID 29 (L): H 7.940 7.940 7.588 0.352 RESID 30 (V): N 118.693 118.693 121.023 -2.330 RESID 30 (V): HA 4.648 4.648 4.943 -0.295 RESID 30 (V): C 174.347 174.347 176.043 -1.696 RESID 30 (V): CA 60.868 60.868 61.402 -0.534 RESID 30 (V): CB 34.580 34.580 32.505 2.075 RESID 30 (V): H 7.434 7.434 8.018 -0.584 RESID 31 (T): N 123.800 123.800 121.819 1.981 RESID 31 (T): HA 4.362 4.362 4.559 -0.197 RESID 31 (T): C 172.964 172.964 173.416 -0.452 RESID 31 (T): CA 61.720 61.720 60.949 0.771 RESID 31 (T): CB 70.485 70.485 71.111 -0.626 RESID 31 (T): H 7.844 7.844 8.217 -0.373 RESID 32 (L): N 127.800 127.800 127.034 0.766 RESID 32 (L): HA 4.684 4.684 4.648 0.036 RESID 32 (L): C 176.600 176.600 176.517 0.083 RESID 32 (L): CA 55.155 55.155 55.201 -0.046 RESID 32 (L): CB 43.850 43.850 42.700 1.150 RESID 32 (L): H 8.660 8.660 8.577 0.083 RESID 33 (H): N 119.670 119.670 119.850 -0.180 RESID 33 (H): HA 4.400 4.400 4.812 -0.412 RESID 33 (H): C 171.667 171.667 173.261 -1.594 RESID 33 (H): CA 55.200 55.200 55.170 0.030 RESID 33 (H): CB 32.200 32.200 31.811 0.389 RESID 33 (H): H 9.060 9.060 8.695 0.365 RESID 34 (N): N 124.068 124.068 123.213 0.855 RESID 34 (N): HA 3.434 3.434 4.189 -0.755 RESID 34 (N): C 178.000 178.000 175.987 2.013 RESID 34 (N): CA 51.429 51.429 51.973 -0.544 RESID 34 (N): CB 38.560 38.560 39.204 -0.644 RESID 34 (N): H 8.780 8.780 8.581 0.199 RESID 35 (L): N 129.040 129.040 126.520 2.520 RESID 35 (L): HA 4.315 4.315 4.207 0.108 RESID 35 (L): C 177.700 177.700 177.917 -0.217 RESID 35 (L): CA 56.480 56.480 56.367 0.113 RESID 35 (L): CB 42.300 42.300 40.809 1.491 RESID 35 (L): H 8.821 8.821 8.460 0.361 RESID 36 (K): N 121.043 121.043 116.952 4.091 RESID 36 (K): HA 3.880 3.880 3.965 -0.085 RESID 36 (K): C 176.230 176.230 177.056 -0.826 RESID 36 (K): CA 59.420 59.420 58.504 0.916 RESID 36 (K): CB 33.270 33.270 32.480 0.790 RESID 37 (D): N 114.965 114.965 117.990 -3.025 RESID 37 (D): HA 4.777 4.777 4.798 -0.021 RESID 37 (D): C 175.440 175.440 175.957 -0.517 RESID 37 (D): CA 54.711 54.711 54.470 0.241 RESID 37 (D): CB 44.700 44.700 43.564 1.136 RESID 38 (D): N 121.650 121.650 121.709 -0.059 RESID 38 (D): HA 4.870 4.870 4.881 -0.011 RESID 38 (D): C 174.852 174.852 176.002 -1.150 RESID 38 (D): CA 53.080 53.080 54.639 -1.559 RESID 38 (D): CB 42.110 42.110 42.296 -0.186 RESID 39 (S): N 115.207 115.207 117.888 -2.681 RESID 39 (S): HA 4.585 4.585 4.696 -0.111 RESID 39 (S): C 175.040 175.040 174.339 0.701 RESID 39 (S): CA 54.960 54.960 56.297 -1.337 RESID 39 (S): CB 64.720 64.720 63.629 1.091 RESID 39 (S): H 8.351 8.351 8.593 -0.242 RESID 40 (P): HA 4.005 4.005 4.205 -0.200 RESID 40 (P): C 176.730 176.730 177.848 -1.118 RESID 40 (P): CA 63.900 63.900 64.068 -0.168 RESID 40 (P): CB 31.400 31.400 31.761 -0.361 RESID 41 (K): N 121.150 121.150 119.842 1.308 RESID 41 (K): HA 3.912 3.912 3.987 -0.075 RESID 41 (K): C 179.600 179.600 178.502 1.098 RESID 41 (K): CA 58.200 58.200 59.479 -1.279 RESID 41 (K): CB 32.000 32.000 31.636 0.364 RESID 42 (L): N 118.103 118.103 116.014 2.089 RESID 42 (L): HA 4.037 4.037 4.220 -0.183 RESID 42 (L): C 178.760 178.760 178.739 0.021 RESID 42 (L): CA 57.180 57.180 57.229 -0.049 RESID 42 (L): CB 41.973 41.973 40.489 1.484 RESID 42 (L): H 7.600 7.600 7.501 0.099 RESID 43 (M): N 118.917 118.917 116.911 2.006 RESID 43 (M): HA 3.750 3.750 4.459 -0.709 RESID 43 (M): C 177.680 177.680 176.897 0.783 RESID 43 (M): CA 59.730 59.730 58.032 1.698 RESID 43 (M): CB 32.700 32.700 31.854 0.846 RESID 43 (M): H 8.202 8.202 8.051 0.151 RESID 44 (E): N 110.924 110.924 117.963 -7.039 RESID 44 (E): HA 3.740 3.740 4.231 -0.491 RESID 44 (E): C 178.130 178.130 178.879 -0.749 RESID 44 (E): CA 59.400 59.400 58.290 1.110 RESID 44 (E): CB 29.550 29.550 29.957 -0.407 RESID 45 (Q): N 115.756 115.756 118.081 -2.325 RESID 45 (Q): HA 4.183 4.183 4.031 0.152 RESID 45 (Q): C 175.414 175.414 177.276 -1.862 RESID 45 (Q): CA 56.180 56.180 57.582 -1.402 RESID 45 (Q): CB 28.600 28.600 29.069 -0.469 RESID 45 (Q): H 7.516 7.516 7.492 0.024 RESID 46 (Y): N 117.860 117.860 118.624 -0.764 RESID 46 (Y): HA 4.663 4.663 4.320 0.343 RESID 46 (Y): C 175.500 175.500 176.578 -1.078 RESID 46 (Y): CA 58.486 58.486 59.287 -0.801 RESID 46 (Y): CB 41.470 41.470 38.603 2.867 RESID 46 (Y): H 6.996 6.996 7.308 -0.312 RESID 47 (D): N 121.683 121.683 120.365 1.318 RESID 47 (D): HA 4.700 4.700 4.632 0.068 RESID 47 (D): C 175.610 175.610 175.766 -0.156 RESID 47 (D): CA 56.700 56.700 57.441 -0.740 RESID 47 (D): CB 43.000 43.000 41.889 1.111 RESID 48 (V): N 118.628 118.628 115.894 2.734 RESID 48 (V): HA 5.034 5.034 4.682 0.352 RESID 48 (V): C 174.190 174.190 173.796 0.394 RESID 48 (V): CA 60.190 60.190 61.125 -0.935 RESID 48 (V): CB 36.100 36.100 36.143 -0.043 RESID 48 (V): H 7.628 7.628 7.342 0.286 RESID 49 (L): N 128.190 128.190 123.217 4.973 RESID 49 (L): HA 5.603 5.603 5.446 0.157 RESID 49 (L): C 174.880 174.880 175.743 -0.863 RESID 49 (L): CA 52.240 52.240 52.558 -0.318 RESID 49 (L): CB 45.340 45.340 45.509 -0.169 RESID 49 (L): H 9.407 9.407 9.049 0.358 RESID 50 (I): N 124.550 124.550 120.443 4.107 RESID 50 (I): HA 5.700 5.700 4.971 0.729 RESID 50 (I): C 175.300 175.300 174.674 0.626 RESID 50 (I): CA 59.864 59.864 61.060 -1.196 RESID 50 (I): CB 40.250 40.250 40.785 -0.534 RESID 50 (I): H 9.238 9.238 9.117 0.121 RESID 51 (L): N 127.460 127.460 128.433 -0.973 RESID 51 (L): HA 6.185 6.185 5.830 0.355 RESID 51 (L): C 174.544 174.544 175.896 -1.352 RESID 51 (L): CA 52.820 52.820 53.593 -0.773 RESID 51 (L): CB 43.637 43.637 46.025 -2.388 RESID 51 (L): H 9.228 9.228 9.120 0.108 RESID 52 (G): N 107.760 107.760 111.579 -3.819 RESID 52 (G): C 174.710 174.710 172.483 2.227 RESID 52 (G): CA 43.870 43.870 43.823 0.047 RESID 52 (G): H 8.860 8.860 9.082 -0.222 RESID 53 (I): N 123.890 123.890 120.307 3.583 RESID 53 (I): HA 5.270 5.270 4.811 0.459 RESID 53 (I): C 172.630 172.630 173.231 -0.601 RESID 53 (I): CA 56.680 56.680 56.669 0.011 RESID 53 (I): CB 44.160 44.160 40.251 3.909 RESID 53 (I): H 8.458 8.458 8.002 0.456 RESID 54 (P): HA 5.388 5.388 4.918 0.470 RESID 54 (P): C 175.000 175.000 176.434 -1.434 RESID 54 (P): CA 61.600 61.600 61.866 -0.266 RESID 54 (P): CB 32.300 32.300 32.927 -0.627 RESID 55 (T): N 112.754 112.754 118.308 -5.554 RESID 55 (T): HA 4.452 4.452 4.856 -0.404 RESID 55 (T): C 172.480 172.480 174.029 -1.549 RESID 55 (T): CA 62.350 62.350 63.322 -0.972 RESID 55 (T): CB 70.230 70.230 70.137 0.093 RESID 55 (T): H 6.523 6.523 8.082 -1.559 RESID 56 (W): N 130.044 130.044 127.122 2.922 RESID 56 (W): HA 2.715 2.715 4.571 -1.856 RESID 56 (W): C 172.890 172.890 175.287 -2.397 RESID 56 (W): CA 56.650 56.650 56.376 0.274 RESID 56 (W): CB 33.000 33.000 32.315 0.685 RESID 56 (W): H 8.450 8.450 8.760 -0.310 RESID 57 (D): N 115.275 115.275 121.165 -5.890 RESID 57 (D): HA 4.352 4.352 3.894 0.458 RESID 57 (D): C 173.660 173.660 174.748 -1.088 RESID 57 (D): CA 56.230 56.230 55.126 1.104 RESID 57 (D): CB 40.170 40.170 39.757 0.413 RESID 58 (F): N 112.840 112.840 116.111 -3.271 RESID 58 (F): HA 3.324 3.324 3.626 -0.302 RESID 58 (F): C 175.730 175.730 176.277 -0.547 RESID 58 (F): CA 58.823 58.823 57.588 1.235 RESID 58 (F): CB 34.754 34.754 37.120 -2.366 RESID 58 (F): H 7.640 7.640 7.409 0.231 RESID 59 (G): N 104.940 104.940 107.377 -2.437 RESID 59 (G): C 173.750 173.750 174.358 -0.608 RESID 59 (G): CA 46.290 46.290 45.216 1.074 RESID 59 (G): H 8.024 8.024 8.801 -0.777 RESID 60 (E): N 120.045 120.045 119.030 1.015 RESID 60 (E): HA 4.413 4.413 4.657 -0.244 RESID 60 (E): C 176.050 176.050 175.727 0.323 RESID 60 (E): CA 54.620 54.620 54.679 -0.059 RESID 60 (E): CB 30.610 30.610 31.755 -1.145 RESID 61 (I): N 120.790 120.790 120.816 -0.026 RESID 61 (I): HA 3.467 3.467 4.213 -0.746 RESID 61 (I): C 175.130 175.130 176.105 -0.975 RESID 61 (I): CA 61.547 61.547 60.985 0.562 RESID 61 (I): CB 38.850 38.850 39.169 -0.319 RESID 61 (I): H 8.200 8.200 8.489 -0.289 RESID 62 (Q): N 124.520 124.520 124.599 -0.079 RESID 62 (Q): HA 3.956 3.956 4.182 -0.226 RESID 62 (Q): C 177.160 177.160 176.979 0.181 RESID 62 (Q): CA 57.610 57.610 55.752 1.859 RESID 62 (Q): CB 27.650 27.650 30.231 -2.581 RESID 62 (Q): H 5.667 5.667 8.833 -3.166 RESID 63 (E): N 124.570 124.570 125.836 -1.266 RESID 63 (E): HA 3.986 3.986 4.198 -0.212 RESID 63 (E): C 177.300 177.300 177.194 0.106 RESID 63 (E): CA 60.720 60.720 58.969 1.751 RESID 63 (E): CB 30.120 30.120 29.220 0.900 RESID 64 (D): N 119.060 119.060 119.566 -0.506 RESID 64 (D): HA 4.620 4.620 4.411 0.209 RESID 64 (D): C 179.180 179.180 177.242 1.938 RESID 64 (D): CA 57.950 57.950 56.957 0.993 RESID 64 (D): CB 40.950 40.950 40.153 0.798 RESID 65 (W): N 121.070 121.070 120.876 0.194 RESID 65 (W): HA 4.340 4.340 4.530 -0.190 RESID 65 (W): C 178.970 178.970 178.085 0.885 RESID 65 (W): CA 60.820 60.820 60.651 0.169 RESID 65 (W): CB 30.400 30.400 30.590 -0.191 RESID 65 (W): H 7.350 7.350 8.084 -0.734 RESID 66 (E): N 120.900 120.900 119.059 1.841 RESID 66 (E): HA 3.840 3.840 3.895 -0.055 RESID 66 (E): C 178.750 178.750 179.120 -0.370 RESID 66 (E): CA 60.000 60.000 59.487 0.513 RESID 66 (E): CB 28.860 28.860 29.284 -0.424 RESID 67 (A): N 119.130 119.130 120.272 -1.142 RESID 67 (A): HA 4.253 4.253 4.262 -0.009 RESID 67 (A): C 179.410 179.410 179.198 0.212 RESID 67 (A): CA 54.580 54.580 54.868 -0.288 RESID 67 (A): CB 18.810 18.810 18.872 -0.062 RESID 67 (A): H 7.640 7.640 8.185 -0.545 RESID 68 (V): N 106.845 106.845 112.120 -5.275 RESID 68 (V): HA 4.810 4.810 4.520 0.290 RESID 68 (V): C 176.750 176.750 176.952 -0.202 RESID 68 (V): CA 59.610 59.610 62.178 -2.568 RESID 68 (V): CB 32.620 32.620 32.209 0.411 RESID 68 (V): H 7.219 7.219 7.634 -0.415 RESID 69 (W): N 127.630 127.630 124.215 3.415 RESID 69 (W): HA 4.238 4.238 4.315 -0.077 RESID 69 (W): C 178.670 178.670 177.220 1.450 RESID 69 (W): CA 61.220 61.220 62.347 -1.127 RESID 69 (W): CB 31.630 31.630 29.320 2.310 RESID 69 (W): H 7.832 7.832 8.591 -0.759 RESID 70 (D): N 114.544 114.544 118.307 -3.763 RESID 70 (D): HA 4.522 4.522 4.459 0.063 RESID 70 (D): C 178.670 178.670 178.991 -0.321 RESID 70 (D): CA 56.000 56.000 57.253 -1.253 RESID 70 (D): CB 39.850 39.850 40.993 -1.143 RESID 71 (Q): N 120.040 120.040 119.427 0.613 RESID 71 (Q): HA 4.184 4.184 4.122 0.062 RESID 71 (Q): C 178.910 178.910 178.824 0.086 RESID 71 (Q): CA 57.610 57.610 58.331 -0.721 RESID 71 (Q): CB 29.100 29.100 28.824 0.276 RESID 71 (Q): H 7.995 7.995 7.713 0.282 RESID 72 (L): N 117.400 117.400 119.167 -1.767 RESID 72 (L): HA 3.813 3.813 3.928 -0.115 RESID 72 (L): C 178.650 178.650 178.026 0.624 RESID 72 (L): CA 57.200 57.200 56.954 0.246 RESID 72 (L): CB 41.410 41.410 41.343 0.067 RESID 72 (L): H 7.450 7.450 7.678 -0.228 RESID 73 (D): N 115.750 115.750 117.617 -1.867 RESID 73 (D): HA 4.168 4.168 4.395 -0.227 RESID 73 (D): C 177.560 177.560 177.183 0.377 RESID 73 (D): CA 57.400 57.400 56.605 0.795 RESID 73 (D): CB 40.100 40.100 41.622 -1.522 RESID 74 (D): N 117.223 117.223 119.771 -2.548 RESID 74 (D): HA 4.703 4.703 4.560 0.143 RESID 74 (D): C 176.388 176.388 177.231 -0.843 RESID 74 (D): CA 54.500 54.500 55.270 -0.770 RESID 74 (D): CB 41.700 41.700 41.552 0.148 RESID 75 (L): N 118.316 118.316 119.507 -1.191 RESID 75 (L): HA 4.285 4.285 4.406 -0.121 RESID 75 (L): C 176.820 176.820 175.932 0.888 RESID 75 (L): CA 54.400 54.400 54.548 -0.148 RESID 75 (L): CB 43.280 43.280 42.351 0.929 RESID 75 (L): H 6.960 6.960 7.503 -0.543 RESID 76 (N): N 123.045 123.045 118.103 4.942 RESID 76 (N): HA 4.890 4.890 5.071 -0.181 RESID 76 (N): C 174.950 174.950 174.944 0.006 RESID 76 (N): CA 52.050 52.050 52.429 -0.379 RESID 76 (N): CB 37.500 37.500 38.788 -1.288 RESID 76 (N): H 9.890 9.890 8.715 1.175 RESID 77 (L): N 123.494 123.494 122.512 0.982 RESID 77 (L): HA 4.370 4.370 4.523 -0.153 RESID 77 (L): C 175.040 175.040 175.940 -0.900 RESID 77 (L): CA 52.250 52.250 53.476 -1.226 RESID 77 (L): CB 42.900 42.900 42.448 0.452 RESID 77 (L): H 8.730 8.730 7.780 0.950 RESID 78 (E): N 120.870 120.870 120.903 -0.033 RESID 78 (E): HA 3.900 3.900 4.461 -0.561 RESID 78 (E): C 178.660 178.660 177.760 0.900 RESID 78 (E): CA 58.760 58.760 57.160 1.600 RESID 78 (E): CB 29.400 29.400 28.250 1.151 RESID 79 (G): N 113.240 113.240 113.923 -0.683 RESID 79 (G): C 174.460 174.460 173.430 1.030 RESID 79 (G): CA 45.430 45.430 45.442 -0.012 RESID 79 (G): H 8.474 8.474 8.690 -0.216 RESID 80 (K): N 120.295 120.295 117.151 3.144 RESID 80 (K): HA 4.358 4.358 4.777 -0.419 RESID 80 (K): C 175.360 175.360 174.846 0.514 RESID 80 (K): CA 56.970 56.970 54.015 2.955 RESID 80 (K): CB 33.200 33.200 35.873 -2.674 RESID 81 (I): N 122.400 122.400 119.745 2.655 RESID 81 (I): HA 4.793 4.793 4.750 0.043 RESID 81 (I): C 174.760 174.760 175.272 -0.512 RESID 81 (I): CA 59.830 59.830 60.405 -0.575 RESID 81 (I): CB 38.700 38.700 39.913 -1.213 RESID 81 (I): H 7.400 7.400 7.874 -0.474 RESID 82 (V): N 127.840 127.840 123.428 4.412 RESID 82 (V): HA 5.262 5.262 4.979 0.283 RESID 82 (V): C 172.724 172.724 174.296 -1.572 RESID 82 (V): CA 60.410 60.410 60.410 -0.000 RESID 82 (V): CB 35.400 35.400 35.163 0.237 RESID 82 (V): H 8.790 8.790 8.744 0.046 RESID 83 (A): N 131.347 131.347 130.321 1.026 RESID 83 (A): HA 5.382 5.382 5.241 0.141 RESID 83 (A): C 175.750 175.750 176.372 -0.622 RESID 83 (A): CA 49.870 49.870 50.157 -0.287 RESID 83 (A): CB 23.450 23.450 21.031 2.419 RESID 83 (A): H 9.300 9.300 8.874 0.426 RESID 84 (L): N 124.200 124.200 126.608 -2.408 RESID 84 (L): HA 5.520 5.520 5.649 -0.129 RESID 84 (L): C 175.760 175.760 176.831 -1.071 RESID 84 (L): CA 53.500 53.500 53.892 -0.392 RESID 84 (L): CB 44.900 44.900 43.410 1.490 RESID 84 (L): H 10.287 10.287 8.994 1.293 RESID 85 (Y): N 115.912 115.912 119.204 -3.292 RESID 85 (Y): HA 4.960 4.960 5.330 -0.370 RESID 85 (Y): C 172.372 172.372 173.807 -1.435 RESID 85 (Y): CA 56.100 56.100 55.133 0.967 RESID 85 (Y): CB 43.030 43.030 41.475 1.555 RESID 85 (Y): H 9.257 9.257 8.835 0.421 RESID 86 (G): N 107.800 107.800 105.561 2.239 RESID 86 (G): C 170.330 170.330 171.478 -1.148 RESID 86 (G): CA 44.370 44.370 44.791 -0.421 RESID 86 (G): H 9.027 9.027 8.695 0.332 RESID 87 (L): N 123.458 123.458 118.662 4.796 RESID 87 (L): HA 5.465 5.465 5.323 0.142 RESID 87 (L): C 178.100 178.100 175.988 2.112 RESID 87 (L): CA 53.590 53.590 52.864 0.727 RESID 87 (L): CB 45.340 45.340 45.260 0.080 RESID 87 (L): H 6.580 6.580 7.861 -1.281 RESID 88 (G): N 108.966 108.966 107.797 1.169 RESID 88 (G): C 172.820 172.820 171.559 1.261 RESID 88 (G): CA 46.660 46.660 45.246 1.414 RESID 88 (G): H 8.070 8.070 8.477 -0.407 RESID 89 (D): N 121.150 121.150 116.901 4.249 RESID 89 (D): HA 5.246 5.246 5.109 0.137 RESID 89 (D): C 176.220 176.220 176.259 -0.039 RESID 89 (D): CA 52.470 52.470 53.023 -0.553 RESID 89 (D): CB 42.480 42.480 44.011 -1.531 RESID 90 (Q): N 123.970 123.970 122.890 1.080 RESID 90 (Q): HA 3.488 3.488 4.250 -0.762 RESID 90 (Q): C 173.646 173.646 176.445 -2.799 RESID 90 (Q): CA 58.310 58.310 57.719 0.591 RESID 90 (Q): CB 28.210 28.210 28.809 -0.599 RESID 90 (Q): H 8.623 8.623 8.852 -0.229 RESID 91 (L): N 118.017 118.017 119.866 -1.849 RESID 91 (L): HA 4.375 4.375 4.100 0.275 RESID 91 (L): C 180.160 180.160 178.545 1.615 RESID 91 (L): CA 56.060 56.060 56.382 -0.322 RESID 91 (L): CB 41.550 41.550 42.003 -0.453 RESID 91 (L): H 7.046 7.046 8.746 -1.700 RESID 92 (G): N 110.028 110.028 104.374 5.654 RESID 92 (G): C 174.912 174.912 174.561 0.351 RESID 92 (G): CA 46.180 46.180 45.073 1.107 RESID 92 (G): H 9.238 9.238 8.652 0.586 RESID 93 (Y): N 115.910 115.910 119.152 -3.242 RESID 93 (Y): HA 5.009 5.009 5.386 -0.377 RESID 93 (Y): C 176.850 176.850 176.944 -0.094 RESID 93 (Y): CA 56.730 56.730 56.334 0.396 RESID 93 (Y): CB 38.130 38.130 38.818 -0.688 RESID 93 (Y): H 6.962 6.962 7.652 -0.690 RESID 94 (G): N 111.630 111.630 110.632 0.998 RESID 94 (G): C 177.777 177.777 175.348 2.429 RESID 94 (G): CA 50.030 50.030 47.611 2.419 RESID 94 (G): H 7.835 7.835 8.148 -0.313 RESID 95 (E): N 122.450 122.450 119.136 3.314 RESID 95 (E): HA 3.918 3.918 3.918 0.000 RESID 95 (E): C 175.300 175.300 176.495 -1.195 RESID 95 (E): CA 58.100 58.100 57.929 0.171 RESID 95 (E): CB 27.511 27.511 28.084 -0.574 RESID 96 (W): N 118.790 118.790 116.560 2.230 RESID 96 (W): HA 5.444 5.444 4.899 0.545 RESID 96 (W): C 179.280 179.280 175.891 3.389 RESID 96 (W): CA 57.015 57.015 55.935 1.080 RESID 96 (W): CB 30.020 30.020 30.375 -0.355 RESID 96 (W): H 8.070 8.070 7.944 0.126 RESID 97 (F): N 128.067 128.067 123.645 4.422 RESID 97 (F): HA 5.305 5.305 4.304 1.001 RESID 97 (F): C 173.227 173.227 175.726 -2.499 RESID 97 (F): CA 56.720 56.720 59.873 -3.153 RESID 97 (F): CB 39.940 39.940 39.529 0.411 RESID 97 (F): H 7.165 7.165 8.181 -1.016 RESID 98 (L): N 114.306 114.306 123.218 -8.912 RESID 98 (L): HA 3.490 3.490 3.664 -0.174 RESID 98 (L): C 179.365 179.365 177.603 1.762 RESID 98 (L): CA 55.460 55.460 55.645 -0.185 RESID 98 (L): CB 38.230 38.230 38.871 -0.641 RESID 98 (L): H 7.453 7.453 8.363 -0.910 RESID 99 (D): N 122.354 122.354 120.687 1.667 RESID 99 (D): HA 3.933 3.933 4.299 -0.366 RESID 99 (D): C 178.800 178.800 177.154 1.646 RESID 99 (D): CA 59.180 59.180 57.797 1.383 RESID 99 (D): CB 40.430 40.430 41.424 -0.994 RESID 100 (A): N 118.568 118.568 121.748 -3.180 RESID 100 (A): HA 3.840 3.840 4.080 -0.240 RESID 100 (A): C 178.500 178.500 179.316 -0.816 RESID 100 (A): CA 54.916 54.916 55.000 -0.084 RESID 100 (A): CB 19.660 19.660 18.369 1.291 RESID 100 (A): H 8.682 8.682 7.876 0.806 RESID 101 (L): N 118.815 118.815 120.651 -1.836 RESID 101 (L): HA 3.680 3.680 3.995 -0.315 RESID 101 (L): C 178.930 178.930 178.822 0.108 RESID 101 (L): CA 57.700 57.700 57.806 -0.106 RESID 101 (L): CB 42.400 42.400 41.565 0.835 RESID 101 (L): H 6.637 6.637 7.608 -0.971 RESID 102 (G): N 103.700 103.700 106.621 -2.921 RESID 102 (G): C 175.530 175.530 176.158 -0.628 RESID 102 (G): CA 48.000 48.000 47.316 0.684 RESID 102 (G): H 7.330 7.330 7.887 -0.557 RESID 103 (M): N 120.330 120.330 121.648 -1.318 RESID 103 (M): HA 4.254 4.254 4.250 0.004 RESID 103 (M): C 179.688 179.688 178.629 1.059 RESID 103 (M): CA 59.615 59.615 59.642 -0.028 RESID 103 (M): CB 33.290 33.290 32.633 0.657 RESID 103 (M): H 8.407 8.407 8.119 0.288 RESID 104 (L): N 123.450 123.450 119.838 3.612 RESID 104 (L): HA 4.196 4.196 3.690 0.506 RESID 104 (L): C 177.620 177.620 178.770 -1.150 RESID 104 (L): CA 57.970 57.970 57.948 0.022 RESID 104 (L): CB 41.300 41.300 41.255 0.044 RESID 104 (L): H 8.330 8.330 8.692 -0.362 RESID 105 (H): N 119.040 119.040 119.249 -0.209 RESID 105 (H): HA 3.877 3.877 4.073 -0.196 RESID 105 (H): C 177.100 177.100 177.041 0.059 RESID 105 (H): CA 60.970 60.970 60.839 0.131 RESID 105 (H): CB 28.593 28.593 29.877 -1.284 RESID 105 (H): H 8.050 8.050 8.469 -0.419 RESID 106 (D): N 119.950 119.950 119.169 0.781 RESID 106 (D): HA 4.330 4.330 4.389 -0.059 RESID 106 (D): C 179.300 179.300 178.408 0.892 RESID 106 (D): CA 57.810 57.810 57.292 0.518 RESID 106 (D): CB 40.400 40.400 41.166 -0.766 RESID 107 (K): N 122.060 122.060 120.016 2.044 RESID 107 (K): HA 4.133 4.133 4.057 0.076 RESID 107 (K): C 178.100 178.100 179.445 -1.345 RESID 107 (K): CA 58.200 58.200 58.705 -0.505 RESID 107 (K): CB 32.360 32.360 32.160 0.200 RESID 108 (L): N 115.610 115.610 117.753 -2.143 RESID 108 (L): HA 4.068 4.068 4.131 -0.063 RESID 108 (L): C 178.866 178.866 178.230 0.636 RESID 108 (L): CA 55.954 55.954 56.769 -0.815 RESID 108 (L): CB 42.160 42.160 41.531 0.629 RESID 108 (L): H 7.828 7.828 8.440 -0.612 RESID 109 (S): N 116.362 116.362 114.902 1.460 RESID 109 (S): HA 4.299 4.299 4.305 -0.006 RESID 109 (S): C 175.660 175.660 176.768 -1.108 RESID 109 (S): CA 62.350 62.350 61.447 0.903 RESID 109 (S): CB 62.815 62.815 63.127 -0.312 RESID 109 (S): H 8.278 8.278 8.528 -0.250 RESID 110 (T): N 110.230 110.230 115.812 -5.582 RESID 110 (T): HA 4.615 4.615 4.278 0.337 RESID 110 (T): C 175.990 175.990 175.457 0.533 RESID 110 (T): CA 62.090 62.090 64.277 -2.187 RESID 110 (T): CB 68.800 68.800 68.494 0.306 RESID 110 (T): H 7.211 7.211 7.824 -0.613 RESID 111 (K): N 119.900 119.900 119.668 0.232 RESID 111 (K): HA 4.512 4.512 4.569 -0.057 RESID 111 (K): C 176.916 176.916 176.428 0.488 RESID 111 (K): CA 55.654 55.654 55.076 0.578 RESID 111 (K): CB 30.843 30.843 32.168 -1.325 RESID 112 (G): N 107.910 107.910 108.236 -0.326 RESID 112 (G): C 176.250 176.250 174.027 2.223 RESID 112 (G): CA 47.040 47.040 45.750 1.290 RESID 112 (G): H 8.366 8.366 7.665 0.701 RESID 113 (V): N 113.530 113.530 114.319 -0.789 RESID 113 (V): HA 4.474 4.474 4.616 -0.142 RESID 113 (V): C 174.630 174.630 174.886 -0.256 RESID 113 (V): CA 59.450 59.450 60.403 -0.952 RESID 113 (V): CB 32.550 32.550 32.987 -0.437 RESID 113 (V): H 6.903 6.903 6.891 0.012 RESID 114 (K): N 123.020 123.020 118.835 4.185 RESID 114 (K): HA 4.505 4.505 4.574 -0.069 RESID 114 (K): C 175.000 175.000 174.821 0.179 RESID 114 (K): CA 54.200 54.200 54.298 -0.098 RESID 114 (K): CB 33.340 33.340 34.372 -1.032 RESID 115 (F): N 123.290 123.290 120.442 2.848 RESID 115 (F): HA 5.713 5.713 5.710 0.003 RESID 115 (F): C 177.605 177.605 176.379 1.226 RESID 115 (F): CA 58.610 58.610 56.959 1.651 RESID 115 (F): CB 41.000 41.000 41.906 -0.905 RESID 115 (F): H 8.494 8.494 8.428 0.066 RESID 116 (V): N 115.790 115.790 114.747 1.043 RESID 116 (V): HA 4.492 4.492 4.414 0.078 RESID 116 (V): C 175.414 175.414 176.034 -0.620 RESID 116 (V): CA 58.986 58.986 59.456 -0.470 RESID 116 (V): CB 34.100 34.100 34.593 -0.493 RESID 116 (V): H 8.889 8.889 8.338 0.551 RESID 117 (G): N 108.300 108.300 107.135 1.165 RESID 117 (G): C 176.180 176.180 174.743 1.437 RESID 117 (G): CA 47.800 47.800 45.525 2.275 RESID 117 (G): H 9.810 9.810 8.570 1.240 RESID 118 (Y): N 120.050 120.050 119.754 0.296 RESID 118 (Y): HA 4.954 4.954 4.741 0.213 RESID 118 (Y): C 177.450 177.450 176.056 1.394 RESID 118 (Y): CA 56.240 56.240 58.199 -1.959 RESID 118 (Y): CB 36.110 36.110 39.055 -2.945 RESID 118 (Y): H 8.592 8.592 7.425 1.167 RESID 119 (W): N 125.500 125.500 122.106 3.394 RESID 119 (W): HA 6.028 6.028 5.146 0.882 RESID 119 (W): C 173.090 173.090 174.266 -1.176 RESID 119 (W): CA 53.900 53.900 54.349 -0.449 RESID 119 (W): CB 36.250 36.250 33.116 3.134 RESID 119 (W): H 7.926 7.926 8.243 -0.317 RESID 120 (P): HA 4.810 4.810 4.734 0.076 RESID 120 (P): CA 63.680 63.680 62.938 0.742 RESID 120 (P): CB 32.250 32.250 32.210 0.040 RESID 121 (T): N 109.114 109.114 112.625 -3.511 RESID 121 (T): HA 4.142 4.142 3.432 0.710 RESID 121 (T): C 176.300 176.300 175.263 1.037 RESID 121 (T): CA 61.230 61.230 62.351 -1.121 RESID 121 (T): CB 69.890 69.890 68.415 1.475 RESID 121 (T): H 7.356 7.356 8.365 -1.009 RESID 122 (E): N 123.980 123.980 122.212 1.768 RESID 122 (E): HA 4.238 4.238 4.045 0.193 RESID 122 (E): C 177.830 177.830 177.901 -0.071 RESID 122 (E): CA 58.230 58.230 57.743 0.487 RESID 122 (E): CB 29.770 29.770 29.461 0.309 RESID 123 (G): N 114.570 114.570 113.351 1.219 RESID 123 (G): C 173.700 173.700 174.545 -0.845 RESID 123 (G): CA 45.400 45.400 45.556 -0.156 RESID 123 (G): H 9.181 9.181 8.659 0.522 RESID 124 (Y): N 118.923 118.923 120.678 -1.755 RESID 124 (Y): HA 5.310 5.310 4.602 0.708 RESID 124 (Y): C 175.680 175.680 175.449 0.231 RESID 124 (Y): CA 56.470 56.470 58.778 -2.308 RESID 124 (Y): CB 41.000 41.000 40.415 0.585 RESID 124 (Y): H 7.877 7.877 7.792 0.085 RESID 125 (E): N 124.890 124.890 120.909 3.981 RESID 125 (E): HA 4.700 4.700 4.608 0.092 RESID 125 (E): C 172.880 172.880 175.251 -2.371 RESID 125 (E): CA 55.430 55.430 55.791 -0.361 RESID 125 (E): CB 31.420 31.420 32.127 -0.707 RESID 126 (F): N 119.166 119.166 119.292 -0.126 RESID 126 (F): HA 4.809 4.809 4.502 0.307 RESID 126 (F): C 173.750 173.750 174.689 -0.939 RESID 126 (F): CA 56.790 56.790 58.095 -1.305 RESID 126 (F): CB 40.050 40.050 39.220 0.830 RESID 126 (F): H 7.716 7.716 7.951 -0.235 RESID 127 (T): N 106.800 106.800 115.763 -8.963 RESID 127 (T): HA 4.400 4.400 3.474 0.926 RESID 127 (T): C 175.300 175.300 173.810 1.490 RESID 127 (T): CA 61.100 61.100 63.181 -2.081 RESID 127 (T): CB 70.600 70.600 67.733 2.867 RESID 127 (T): H 7.220 7.220 6.778 0.442 RESID 128 (S): N 118.360 118.360 116.216 2.144 RESID 128 (S): HA 4.680 4.680 4.724 -0.044 RESID 128 (S): C 175.720 175.720 173.718 2.002 RESID 128 (S): CA 56.250 56.250 56.517 -0.267 RESID 128 (S): CB 65.635 65.635 64.513 1.122 RESID 128 (S): H 7.411 7.411 7.973 -0.562 RESID 129 (P): HA 4.775 4.775 4.564 0.211 RESID 129 (P): CA 62.500 62.500 64.041 -1.541 RESID 129 (P): CB 32.400 32.400 32.426 -0.026 RESID 130 (K): N 122.014 122.014 119.768 2.246 RESID 130 (K): HA 4.233 4.233 4.374 -0.141 RESID 130 (K): CA 61.700 61.700 58.813 2.886 RESID 130 (K): CB 30.570 30.570 30.393 0.177 RESID 131 (P): HA 4.518 4.518 4.555 -0.037 RESID 131 (P): C 174.000 174.000 175.080 -1.080 RESID 131 (P): CA 64.700 64.700 62.490 2.210 RESID 131 (P): CB 31.200 31.200 30.229 0.971 RESID 132 (V): N 113.260 113.260 116.866 -3.606 RESID 132 (V): HA 5.200 5.200 4.862 0.338 RESID 132 (V): C 175.210 175.210 174.894 0.316 RESID 132 (V): CA 59.620 59.620 59.911 -0.291 RESID 132 (V): CB 34.980 34.980 35.926 -0.946 RESID 132 (V): H 6.697 6.697 7.614 -0.917 RESID 133 (I): N 119.940 119.940 116.955 2.985 RESID 133 (I): HA 4.380 4.380 4.487 -0.107 RESID 133 (I): C 175.440 175.440 175.150 0.290 RESID 133 (I): CA 60.450 60.450 58.974 1.476 RESID 133 (I): CB 42.100 42.100 39.983 2.117 RESID 133 (I): H 8.756 8.756 8.677 0.079 RESID 134 (A): N 122.632 122.632 123.872 -1.240 RESID 134 (A): HA 3.960 3.960 3.879 0.081 RESID 134 (A): C 178.312 178.312 177.196 1.116 RESID 134 (A): CA 53.080 53.080 54.562 -1.482 RESID 134 (A): CB 16.836 16.836 17.199 -0.363 RESID 134 (A): H 8.523 8.523 8.445 0.078 RESID 135 (D): N 117.366 117.366 122.715 -5.349 RESID 135 (D): HA 4.252 4.252 4.655 -0.403 RESID 135 (D): C 176.387 176.387 176.631 -0.244 RESID 135 (D): CA 55.210 55.210 53.340 1.870 RESID 135 (D): CB 39.700 39.700 41.228 -1.528 RESID 136 (G): N 104.310 104.310 108.065 -3.755 RESID 136 (G): C 174.922 174.922 174.927 -0.005 RESID 136 (G): CA 45.100 45.100 45.378 -0.278 RESID 136 (G): H 7.610 7.610 8.308 -0.698 RESID 137 (Q): N 118.784 118.784 117.750 1.034 RESID 137 (Q): HA 4.055 4.055 4.408 -0.353 RESID 137 (Q): C 176.390 176.390 175.442 0.948 RESID 137 (Q): CA 57.640 57.640 55.861 1.779 RESID 137 (Q): CB 30.230 30.230 30.198 0.031 RESID 137 (Q): H 7.870 7.870 7.868 0.002 RESID 138 (L): N 118.040 118.040 115.895 2.145 RESID 138 (L): HA 4.987 4.987 5.005 -0.018 RESID 138 (L): C 175.913 175.913 175.140 0.773 RESID 138 (L): CA 53.600 53.600 53.150 0.450 RESID 138 (L): CB 46.400 46.400 44.843 1.557 RESID 138 (L): H 7.356 7.356 7.175 0.181 RESID 139 (F): N 119.060 119.060 119.237 -0.177 RESID 139 (F): HA 5.310 5.310 4.895 0.415 RESID 139 (F): C 178.780 178.780 177.781 0.999 RESID 139 (F): CA 56.850 56.850 57.497 -0.647 RESID 139 (F): CB 43.460 43.460 39.723 3.737 RESID 139 (F): H 10.094 10.094 8.876 1.218 RESID 140 (V): N 109.690 109.690 115.201 -5.511 RESID 140 (V): HA 3.481 3.481 3.659 -0.178 RESID 140 (V): C 172.790 172.790 175.736 -2.946 RESID 140 (V): CA 62.000 62.000 64.136 -2.136 RESID 140 (V): CB 30.550 30.550 31.568 -1.018 RESID 140 (V): H 7.470 7.470 8.200 -0.730 RESID 141 (G): N 107.060 107.060 105.190 1.870 RESID 141 (G): C 171.513 171.513 172.567 -1.054 RESID 141 (G): CA 45.430 45.430 44.365 1.065 RESID 141 (G): H 7.137 7.137 7.384 -0.247 RESID 142 (L): N 117.863 117.863 120.112 -2.249 RESID 142 (L): HA 2.975 2.975 4.206 -1.231 RESID 142 (L): C 173.640 173.640 175.143 -1.503 RESID 142 (L): CA 55.920 55.920 54.712 1.208 RESID 142 (L): CB 37.550 37.550 42.386 -4.836 RESID 142 (L): H 7.517 7.517 7.562 -0.045 RESID 143 (A): N 126.990 126.990 129.600 -2.610 RESID 143 (A): HA 4.277 4.277 4.450 -0.173 RESID 143 (A): C 175.730 175.730 175.930 -0.200 RESID 143 (A): CA 49.440 49.440 50.251 -0.811 RESID 143 (A): CB 23.310 23.310 19.036 4.274 RESID 143 (A): H 5.186 5.186 8.263 -3.077 RESID 144 (L): N 125.477 125.477 125.092 0.385 RESID 144 (L): HA 4.780 4.780 4.731 0.049 RESID 144 (L): C 174.473 174.473 175.447 -0.974 RESID 144 (L): CA 53.240 53.240 53.956 -0.716 RESID 144 (L): CB 45.300 45.300 44.495 0.805 RESID 144 (L): H 8.758 8.758 8.332 0.426 RESID 145 (D): N 118.915 118.915 118.692 0.223 RESID 145 (D): HA 5.532 5.532 5.020 0.512 RESID 145 (D): C 176.470 176.470 175.562 0.908 RESID 145 (D): CA 52.630 52.630 52.666 -0.036 RESID 145 (D): CB 43.000 43.000 44.524 -1.524 RESID 146 (E): N 124.813 124.813 121.319 3.494 RESID 146 (E): HA 4.376 4.376 4.562 -0.186 RESID 146 (E): C 177.290 177.290 175.828 1.462 RESID 146 (E): CA 56.120 56.120 55.654 0.466 RESID 146 (E): CB 30.150 30.150 28.871 1.279 RESID 147 (T): N 118.328 118.328 113.233 5.095 RESID 147 (T): HA 4.200 4.200 4.354 -0.154 RESID 147 (T): C 175.683 175.683 175.452 0.231 RESID 147 (T): CA 66.250 66.250 62.866 3.384 RESID 147 (T): CB 69.600 69.600 69.971 -0.371 RESID 147 (T): H 8.562 8.562 8.333 0.229 RESID 148 (N): N 115.550 115.550 119.977 -4.427 RESID 148 (N): HA 4.987 4.987 4.915 0.072 RESID 148 (N): C 175.870 175.870 176.093 -0.223 RESID 148 (N): CA 53.700 53.700 55.931 -2.231 RESID 148 (N): CB 41.880 41.880 39.272 2.608 RESID 148 (N): H 9.118 9.118 9.203 -0.085 RESID 149 (Q): N 117.400 117.400 118.936 -1.536 RESID 149 (Q): HA 4.843 4.843 4.459 0.384 RESID 149 (Q): C 177.780 177.780 176.516 1.264 RESID 149 (Q): CA 53.900 53.900 55.370 -1.470 RESID 149 (Q): CB 29.300 29.300 29.020 0.280 RESID 149 (Q): H 7.555 7.555 8.233 -0.678 RESID 150 (Y): N 120.674 120.674 118.826 1.848 RESID 150 (Y): HA 4.528 4.528 4.412 0.116 RESID 150 (Y): C 177.830 177.830 176.212 1.618 RESID 150 (Y): CA 58.487 58.487 59.165 -0.678 RESID 150 (Y): CB 36.600 36.600 37.281 -0.681 RESID 150 (Y): H 6.983 6.983 8.396 -1.413 RESID 151 (D): N 120.810 120.810 118.364 2.446 RESID 151 (D): HA 4.515 4.515 4.226 0.289 RESID 151 (D): C 176.400 176.400 176.898 -0.498 RESID 151 (D): CA 55.400 55.400 54.990 0.410 RESID 151 (D): CB 39.080 39.080 40.968 -1.889 RESID 152 (L): N 118.083 118.083 113.164 4.919 RESID 152 (L): HA 4.676 4.676 4.749 -0.073 RESID 152 (L): C 178.470 178.470 177.648 0.822 RESID 152 (L): CA 54.600 54.600 55.094 -0.494 RESID 152 (L): CB 42.600 42.600 43.242 -0.642 RESID 152 (L): H 7.453 7.453 7.332 0.121 RESID 153 (S): N 116.407 116.407 117.824 -1.417 RESID 153 (S): HA 3.960 3.960 3.995 -0.035 RESID 153 (S): C 174.590 174.590 175.890 -1.300 RESID 153 (S): CA 63.400 63.400 62.282 1.118 RESID 153 (S): CB 63.100 63.100 62.623 0.477 RESID 153 (S): H 7.360 7.360 8.246 -0.886 RESID 154 (D): N 121.960 121.960 121.711 0.249 RESID 154 (D): HA 4.310 4.310 4.331 -0.021 RESID 154 (D): C 178.640 178.640 177.754 0.886 RESID 154 (D): CA 59.000 59.000 57.364 1.635 RESID 154 (D): CB 39.570 39.570 40.947 -1.377 RESID 155 (E): N 121.310 121.310 119.160 2.150 RESID 155 (E): HA 4.185 4.185 4.104 0.081 RESID 155 (E): C 179.600 179.600 178.957 0.643 RESID 155 (E): CA 59.450 59.450 58.898 0.552 RESID 155 (E): CB 29.400 29.400 29.681 -0.281 RESID 156 (R): N 121.394 121.394 120.597 0.797 RESID 156 (R): HA 4.300 4.300 4.268 0.032 RESID 156 (R): C 177.330 177.330 178.948 -1.618 RESID 156 (R): CA 60.460 60.460 58.315 2.145 RESID 156 (R): CB 30.760 30.760 29.780 0.980 RESID 157 (I): N 118.390 118.390 120.716 -2.326 RESID 157 (I): HA 3.434 3.434 3.730 -0.296 RESID 157 (I): C 178.814 178.814 177.745 1.069 RESID 157 (I): CA 66.694 66.694 65.866 0.828 RESID 157 (I): CB 38.853 38.853 37.907 0.946 RESID 157 (I): H 8.966 8.966 8.131 0.835 RESID 158 (Q): N 120.060 120.060 119.088 0.972 RESID 158 (Q): HA 3.956 3.956 3.985 -0.029 RESID 158 (Q): C 178.843 178.843 178.515 0.328 RESID 158 (Q): CA 60.600 60.600 59.364 1.236 RESID 158 (Q): CB 28.390 28.390 28.262 0.128 RESID 158 (Q): H 8.394 8.394 7.998 0.396 RESID 159 (S): N 115.613 115.613 117.129 -1.516 RESID 159 (S): HA 4.455 4.455 4.332 0.123 RESID 159 (S): C 177.330 177.330 176.581 0.749 RESID 159 (S): CA 62.400 62.400 62.261 0.139 RESID 159 (S): CB 63.760 63.760 62.950 0.809 RESID 159 (S): H 8.460 8.460 8.374 0.086 RESID 160 (W): N 126.820 126.820 124.680 2.140 RESID 160 (W): HA 4.465 4.465 4.037 0.428 RESID 160 (W): C 178.050 178.050 177.368 0.682 RESID 160 (W): CA 62.700 62.700 61.571 1.129 RESID 160 (W): CB 29.360 29.360 29.238 0.122 RESID 160 (W): H 9.318 9.318 8.064 1.254 RESID 161 (C): N 116.750 116.750 117.915 -1.165 RESID 161 (C): HA 3.883 3.883 3.744 0.139 RESID 161 (C): C 176.270 176.270 176.830 -0.560 RESID 161 (C): CA 65.360 65.360 64.041 1.319 RESID 161 (C): CB 27.880 27.880 26.833 1.047 RESID 161 (C): H 8.950 8.950 8.967 -0.017 RESID 162 (E): N 118.096 118.096 120.134 -2.038 RESID 162 (E): HA 3.930 3.930 4.122 -0.192 RESID 162 (E): C 178.680 178.680 177.395 1.285 RESID 162 (E): CA 59.730 59.730 59.057 0.673 RESID 162 (E): CB 29.430 29.430 29.371 0.059 RESID 163 (Q): N 120.790 120.790 117.810 2.980 RESID 163 (Q): HA 4.177 4.177 4.094 0.083 RESID 163 (Q): C 179.690 179.690 178.086 1.604 RESID 163 (Q): CA 59.540 59.540 57.831 1.710 RESID 163 (Q): CB 29.000 29.000 28.806 0.194 RESID 163 (Q): H 8.205 8.205 7.517 0.688 RESID 164 (I): N 114.860 114.860 118.941 -4.081 RESID 164 (I): HA 4.043 4.043 3.858 0.185 RESID 164 (I): C 178.680 178.680 177.368 1.312 RESID 164 (I): CA 66.210 66.210 64.021 2.189 RESID 164 (I): CB 37.700 37.700 37.583 0.117 RESID 164 (I): H 9.005 9.005 7.962 1.044 RESID 165 (L): N 123.900 123.900 117.121 6.779 RESID 165 (L): HA 4.150 4.150 4.190 -0.040 RESID 165 (L): C 180.520 180.520 177.632 2.888 RESID 165 (L): CA 58.300 58.300 57.277 1.023 RESID 165 (L): CB 41.050 41.050 41.363 -0.313 RESID 165 (L): H 7.825 7.825 7.991 -0.166 RESID 166 (N): N 120.112 120.112 118.584 1.528 RESID 166 (N): HA 4.583 4.583 4.735 -0.152 RESID 166 (N): C 178.440 178.440 177.161 1.279 RESID 166 (N): CA 56.420 56.420 55.815 0.605 RESID 166 (N): CB 38.420 38.420 39.487 -1.067 RESID 166 (N): H 7.760 7.760 7.998 -0.238 RESID 167 (E): N 121.370 121.370 122.138 -0.768 RESID 167 (E): HA 4.103 4.103 3.975 0.128 RESID 167 (E): C 180.332 180.332 179.303 1.029 RESID 167 (E): CA 60.150 60.150 59.961 0.189 RESID 167 (E): CB 31.020 31.020 29.702 1.318 RESID 168 (M): N 118.532 118.532 117.616 0.916 RESID 168 (M): HA 4.015 4.015 4.241 -0.226 RESID 168 (M): C 176.600 176.600 178.356 -1.756 RESID 168 (M): CA 59.300 59.300 59.452 -0.152 RESID 168 (M): CB 33.400 33.400 32.624 0.776 RESID 168 (M): H 8.718 8.718 8.491 0.227 RESID 169 (A): N 121.922 121.922 122.453 -0.531 RESID 169 (A): HA 4.174 4.174 4.146 0.028 RESID 169 (A): C 179.410 179.410 179.637 -0.227 RESID 169 (A): CA 54.400 54.400 54.824 -0.424 RESID 169 (A): CB 18.410 18.410 18.312 0.098 RESID 169 (A): H 7.448 7.448 8.145 -0.697 RESID 170 (E): N 117.300 117.300 116.795 0.505 RESID 170 (E): HA 4.095 4.095 4.077 0.018 RESID 170 (E): C 177.470 177.470 179.422 -1.952 RESID 170 (E): CA 57.950 57.950 58.953 -1.003 RESID 170 (E): CB 29.775 29.775 29.389 0.386 RESID 171 (H): N 117.944 117.944 119.870 -1.926 RESID 171 (H): HA 4.500 4.500 4.384 0.116 RESID 171 (H): C 175.120 175.120 176.837 -1.717 RESID 171 (H): CA 57.200 57.200 59.111 -1.911 RESID 171 (H): CB 30.600 30.600 30.043 0.557 RESID 171 (H): H 7.788 7.788 8.069 -0.281 RESID 172 (Y): N 120.040 120.040 118.004 2.036 RESID 172 (Y): HA 4.593 4.593 4.488 0.105 RESID 172 (Y): C 174.612 174.612 175.397 -0.785 RESID 172 (Y): CA 57.980 57.980 58.557 -0.577 RESID 172 (Y): CB 38.980 38.980 38.616 0.364 RESID 172 (Y): H 7.820 7.820 8.132 -0.312 N HA C CA CB H RESID 3 (M): 2.487 0.060 -0.351 0.465 -3.233 -0.587 RESID 4 (G): 6.448 ----- -1.696 -0.570 ----- 0.115 RESID 5 (L): 2.993 1.112 1.463 0.440 2.705 0.338 RESID 6 (F): -0.483 -0.041 -1.563 -1.037 -0.265 -0.144 RESID 7 (Y): -0.110 0.020 -2.062 -0.924 0.023 -0.317 RESID 8 (G): 1.093 ----- -0.227 -0.463 ----- -1.405 RESID 9 (S): 2.524 0.070 0.788 0.210 0.511 1.311 RESID 10 (S): 11.569 0.362 0.169 1.406 0.849 2.566 RESID 11 (T): -0.119 0.568 -0.987 -1.709 -1.954 1.079 RESID 12 (C): -4.770 -0.672 0.969 5.299 -1.457 0.002 RESID 13 (Y): 4.744 -0.200 3.059 3.936 -0.811 3.736 RESID 14 (T): 10.486 0.091 1.674 0.860 -0.364 2.807 RESID 15 (E): -0.028 -0.360 -1.784 -0.311 1.092 ----- RESID 16 (M): 1.717 -0.099 1.204 0.021 0.112 0.005 RESID 17 (A): 0.135 -0.022 -0.855 0.038 -0.119 -0.573 RESID 18 (A): 0.042 -0.100 -0.192 -0.168 1.020 -0.754 RESID 19 (E): -1.440 -0.232 -0.818 0.206 -0.092 ----- RESID 20 (K): -0.431 0.033 0.069 0.368 0.417 ----- RESID 21 (I): 0.282 -0.281 -0.634 0.059 0.444 -0.524 RESID 22 (R): 0.274 -0.298 -0.779 -0.011 -0.823 ----- RESID 23 (D): -0.718 -0.052 -0.466 -0.404 -0.625 ----- RESID 24 (I): 1.585 0.025 0.331 -0.682 0.214 -0.317 RESID 25 (I): 4.218 -0.229 0.064 2.727 -0.788 0.434 RESID 26 (G): 3.604 ----- 1.435 -0.318 ----- 0.212 RESID 27 (P): ----- -0.379 0.086 1.165 0.176 ----- RESID 28 (E): -1.620 0.057 -0.360 -0.415 -0.884 ----- RESID 29 (L): 9.107 -0.105 -0.324 0.752 1.474 0.352 RESID 30 (V): -2.330 -0.295 -1.696 -0.534 2.075 -0.584 RESID 31 (T): 1.981 -0.197 -0.452 0.771 -0.626 -0.373 RESID 32 (L): 0.766 0.036 0.083 -0.046 1.150 0.083 RESID 33 (H): -0.180 -0.412 -1.594 0.030 0.389 0.365 RESID 34 (N): 0.855 -0.755 2.013 -0.544 -0.644 0.199 RESID 35 (L): 2.520 0.108 -0.217 0.113 1.491 0.361 RESID 36 (K): 4.091 -0.085 -0.826 0.916 0.790 ----- RESID 37 (D): -3.025 -0.021 -0.517 0.241 1.136 ----- RESID 38 (D): -0.059 -0.011 -1.150 -1.559 -0.186 ----- RESID 39 (S): -2.681 -0.111 0.701 -1.337 1.091 -0.242 RESID 40 (P): ----- -0.200 -1.118 -0.168 -0.361 ----- RESID 41 (K): 1.308 -0.075 1.098 -1.279 0.364 ----- RESID 42 (L): 2.089 -0.183 0.021 -0.049 1.484 0.099 RESID 43 (M): 2.006 -0.709 0.783 1.698 0.846 0.151 RESID 44 (E): -7.039 -0.491 -0.749 1.110 -0.407 ----- RESID 45 (Q): -2.325 0.152 -1.862 -1.402 -0.469 0.024 RESID 46 (Y): -0.764 0.343 -1.078 -0.801 2.867 -0.312 RESID 47 (D): 1.318 0.068 -0.156 -0.740 1.111 ----- RESID 48 (V): 2.734 0.352 0.394 -0.935 -0.043 0.286 RESID 49 (L): 4.973 0.157 -0.863 -0.318 -0.169 0.358 RESID 50 (I): 4.107 0.729 0.626 -1.196 -0.534 0.121 RESID 51 (L): -0.973 0.355 -1.352 -0.773 -2.388 0.108 RESID 52 (G): -3.819 ----- 2.227 0.047 ----- -0.222 RESID 53 (I): 3.583 0.459 -0.601 0.011 3.909 0.456 RESID 54 (P): ----- 0.470 -1.434 -0.266 -0.627 ----- RESID 55 (T): -5.554 -0.404 -1.549 -0.972 0.093 -1.559 RESID 56 (W): 2.922 -1.856 -2.397 0.274 0.685 -0.310 RESID 57 (D): -5.890 0.458 -1.088 1.104 0.413 ----- RESID 58 (F): -3.271 -0.302 -0.547 1.235 -2.366 0.231 RESID 59 (G): -2.437 ----- -0.608 1.074 ----- -0.777 RESID 60 (E): 1.015 -0.244 0.323 -0.059 -1.145 ----- RESID 61 (I): -0.026 -0.746 -0.975 0.562 -0.319 -0.289 RESID 62 (Q): -0.079 -0.226 0.181 1.859 -2.581 -3.166 RESID 63 (E): -1.266 -0.212 0.106 1.751 0.900 ----- RESID 64 (D): -0.506 0.209 1.938 0.993 0.798 ----- RESID 65 (W): 0.194 -0.190 0.885 0.169 -0.191 -0.734 RESID 66 (E): 1.841 -0.055 -0.370 0.513 -0.424 ----- RESID 67 (A): -1.142 -0.009 0.212 -0.288 -0.062 -0.545 RESID 68 (V): -5.275 0.290 -0.202 -2.568 0.411 -0.415 RESID 69 (W): 3.415 -0.077 1.450 -1.127 2.310 -0.759 RESID 70 (D): -3.763 0.063 -0.321 -1.253 -1.143 ----- RESID 71 (Q): 0.613 0.062 0.086 -0.721 0.276 0.282 RESID 72 (L): -1.767 -0.115 0.624 0.246 0.067 -0.228 RESID 73 (D): -1.867 -0.227 0.377 0.795 -1.522 ----- RESID 74 (D): -2.548 0.143 -0.843 -0.770 0.148 ----- RESID 75 (L): -1.191 -0.121 0.888 -0.148 0.929 -0.543 RESID 76 (N): 4.942 -0.181 0.006 -0.379 -1.288 1.175 RESID 77 (L): 0.982 -0.153 -0.900 -1.226 0.452 0.950 RESID 78 (E): -0.033 -0.561 0.900 1.600 1.151 ----- RESID 79 (G): -0.683 ----- 1.030 -0.012 ----- -0.216 RESID 80 (K): 3.144 -0.419 0.514 2.955 -2.674 ----- RESID 81 (I): 2.655 0.043 -0.512 -0.575 -1.213 -0.474 RESID 82 (V): 4.412 0.283 -1.572 -0.000 0.237 0.046 RESID 83 (A): 1.026 0.141 -0.622 -0.287 2.419 0.426 RESID 84 (L): -2.408 -0.129 -1.071 -0.392 1.490 1.293 RESID 85 (Y): -3.292 -0.370 -1.435 0.967 1.555 0.421 RESID 86 (G): 2.239 ----- -1.148 -0.421 ----- 0.332 RESID 87 (L): 4.796 0.142 2.112 0.727 0.080 -1.281 RESID 88 (G): 1.169 ----- 1.261 1.414 ----- -0.407 RESID 89 (D): 4.249 0.137 -0.039 -0.553 -1.531 ----- RESID 90 (Q): 1.080 -0.762 -2.799 0.591 -0.599 -0.229 RESID 91 (L): -1.849 0.275 1.615 -0.322 -0.453 -1.700 RESID 92 (G): 5.654 ----- 0.351 1.107 ----- 0.586 RESID 93 (Y): -3.242 -0.377 -0.094 0.396 -0.688 -0.690 RESID 94 (G): 0.998 ----- 2.429 2.419 ----- -0.313 RESID 95 (E): 3.314 0.000 -1.195 0.171 -0.574 ----- RESID 96 (W): 2.230 0.545 3.389 1.080 -0.355 0.126 RESID 97 (F): 4.422 1.001 -2.499 -3.153 0.411 -1.016 RESID 98 (L): -8.912 -0.174 1.762 -0.185 -0.641 -0.910 RESID 99 (D): 1.667 -0.366 1.646 1.383 -0.994 ----- RESID 100 (A): -3.180 -0.240 -0.816 -0.084 1.291 0.806 RESID 101 (L): -1.836 -0.315 0.108 -0.106 0.835 -0.971 RESID 102 (G): -2.921 ----- -0.628 0.684 ----- -0.557 RESID 103 (M): -1.318 0.004 1.059 -0.028 0.657 0.288 RESID 104 (L): 3.612 0.506 -1.150 0.022 0.044 -0.362 RESID 105 (H): -0.209 -0.196 0.059 0.131 -1.284 -0.419 RESID 106 (D): 0.781 -0.059 0.892 0.518 -0.766 ----- RESID 107 (K): 2.044 0.076 -1.345 -0.505 0.200 ----- RESID 108 (L): -2.143 -0.063 0.636 -0.815 0.629 -0.612 RESID 109 (S): 1.460 -0.006 -1.108 0.903 -0.312 -0.250 RESID 110 (T): -5.582 0.337 0.533 -2.187 0.306 -0.613 RESID 111 (K): 0.232 -0.057 0.488 0.578 -1.325 ----- RESID 112 (G): -0.326 ----- 2.223 1.290 ----- 0.701 RESID 113 (V): -0.789 -0.142 -0.256 -0.952 -0.437 0.012 RESID 114 (K): 4.185 -0.069 0.179 -0.098 -1.032 ----- RESID 115 (F): 2.848 0.003 1.226 1.651 -0.905 0.066 RESID 116 (V): 1.043 0.078 -0.620 -0.470 -0.493 0.551 RESID 117 (G): 1.165 ----- 1.437 2.275 ----- 1.240 RESID 118 (Y): 0.296 0.213 1.394 -1.959 -2.945 1.167 RESID 119 (W): 3.394 0.882 -1.176 -0.449 3.134 -0.317 RESID 120 (P): ----- 0.076 ----- 0.742 0.040 ----- RESID 121 (T): -3.511 0.710 1.037 -1.121 1.475 -1.009 RESID 122 (E): 1.768 0.193 -0.071 0.487 0.309 ----- RESID 123 (G): 1.219 ----- -0.845 -0.156 ----- 0.522 RESID 124 (Y): -1.755 0.708 0.231 -2.308 0.585 0.085 RESID 125 (E): 3.981 0.092 -2.371 -0.361 -0.707 ----- RESID 126 (F): -0.126 0.307 -0.939 -1.305 0.830 -0.235 RESID 127 (T): -8.963 0.926 1.490 -2.081 2.867 0.442 RESID 128 (S): 2.144 -0.044 2.002 -0.267 1.122 -0.562 RESID 129 (P): ----- 0.211 ----- -1.541 -0.026 ----- RESID 130 (K): 2.246 -0.141 ----- 2.886 0.177 ----- RESID 131 (P): ----- -0.037 -1.080 2.210 0.971 ----- RESID 132 (V): -3.606 0.338 0.316 -0.291 -0.946 -0.917 RESID 133 (I): 2.985 -0.107 0.290 1.476 2.117 0.079 RESID 134 (A): -1.240 0.081 1.116 -1.482 -0.363 0.078 RESID 135 (D): -5.349 -0.403 -0.244 1.870 -1.528 ----- RESID 136 (G): -3.755 ----- -0.005 -0.278 ----- -0.698 RESID 137 (Q): 1.034 -0.353 0.948 1.779 0.031 0.002 RESID 138 (L): 2.145 -0.018 0.773 0.450 1.557 0.181 RESID 139 (F): -0.177 0.415 0.999 -0.647 3.737 1.218 RESID 140 (V): -5.511 -0.178 -2.946 -2.136 -1.018 -0.730 RESID 141 (G): 1.870 ----- -1.054 1.065 ----- -0.247 RESID 142 (L): -2.249 -1.231 -1.503 1.208 -4.836 -0.045 RESID 143 (A): -2.610 -0.173 -0.200 -0.811 4.274 -3.077 RESID 144 (L): 0.385 0.049 -0.974 -0.716 0.805 0.426 RESID 145 (D): 0.223 0.512 0.908 -0.036 -1.524 ----- RESID 146 (E): 3.494 -0.186 1.462 0.466 1.279 ----- RESID 147 (T): 5.095 -0.154 0.231 3.384 -0.371 0.229 RESID 148 (N): -4.427 0.072 -0.223 -2.231 2.608 -0.085 RESID 149 (Q): -1.536 0.384 1.264 -1.470 0.280 -0.678 RESID 150 (Y): 1.848 0.116 1.618 -0.678 -0.681 -1.413 RESID 151 (D): 2.446 0.289 -0.498 0.410 -1.889 ----- RESID 152 (L): 4.919 -0.073 0.822 -0.494 -0.642 0.121 RESID 153 (S): -1.417 -0.035 -1.300 1.118 0.477 -0.886 RESID 154 (D): 0.249 -0.021 0.886 1.635 -1.377 ----- RESID 155 (E): 2.150 0.081 0.643 0.552 -0.281 ----- RESID 156 (R): 0.797 0.032 -1.618 2.145 0.980 ----- RESID 157 (I): -2.326 -0.296 1.069 0.828 0.946 0.835 RESID 158 (Q): 0.972 -0.029 0.328 1.236 0.128 0.396 RESID 159 (S): -1.516 0.123 0.749 0.139 0.809 0.086 RESID 160 (W): 2.140 0.428 0.682 1.129 0.122 1.254 RESID 161 (C): -1.165 0.139 -0.560 1.319 1.047 -0.017 RESID 162 (E): -2.038 -0.192 1.285 0.673 0.059 ----- RESID 163 (Q): 2.980 0.083 1.604 1.710 0.194 0.688 RESID 164 (I): -4.081 0.185 1.312 2.189 0.117 1.044 RESID 165 (L): 6.779 -0.040 2.888 1.023 -0.313 -0.166 RESID 166 (N): 1.528 -0.152 1.279 0.605 -1.067 -0.238 RESID 167 (E): -0.768 0.128 1.029 0.189 1.318 ----- RESID 168 (M): 0.916 -0.226 -1.756 -0.152 0.776 0.227 RESID 169 (A): -0.531 0.028 -0.227 -0.424 0.098 -0.697 RESID 170 (E): 0.505 0.018 -1.952 -1.003 0.386 ----- RESID 171 (H): -1.926 0.116 -1.717 -1.911 0.557 -0.281 RESID 172 (Y): 2.036 0.105 -0.785 -0.577 0.364 -0.312 DATA CS_STAT_INFO N RMS: 3.247 ppm Count: 165 Average Difference: -0.436 +/- 3.227 ppm DATA CS_STAT_INFO HA RMS: 0.452 ppm Count: 186 Average Difference: -0.002 +/- 0.453 ppm DATA CS_STAT_INFO C RMS: 1.204 ppm Count: 168 Average Difference: -0.013 +/- 1.208 ppm DATA CS_STAT_INFO CA RMS: 1.243 ppm Count: 171 Average Difference: -0.147 +/- 1.238 ppm DATA CS_STAT_INFO CB RMS: 1.335 ppm Count: 155 Average Difference: -0.095 +/- 1.336 ppm DATA CS_STAT_INFO HN RMS: 0.877 ppm Count: 123 Average Difference: 0.041 +/- 0.879 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (N): N 123.320 123.320 119.829 3.491 RESID 2 (N): HA 5.208 5.208 5.190 0.018 RESID 2 (N): C 174.590 174.590 174.571 0.019 RESID 2 (N): CA 53.000 53.000 52.744 0.256 RESID 2 (N): CB 39.970 39.970 40.365 -0.395 RESID 2 (N): H 9.428 9.428 8.663 0.765 RESID 3 (M): N 120.920 120.920 119.299 1.621 RESID 3 (M): HA 5.530 5.530 5.346 0.184 RESID 3 (M): C 174.400 174.400 175.128 -0.728 RESID 3 (M): CA 54.643 54.643 54.173 0.470 RESID 3 (M): CB 34.637 34.637 37.276 -2.639 RESID 3 (M): H 8.751 8.751 9.184 -0.433 RESID 4 (G): N 115.542 115.542 109.154 6.388 RESID 4 (G): C 170.413 170.413 172.172 -1.759 RESID 4 (G): CA 43.102 43.102 43.817 -0.715 RESID 4 (G): H 8.927 8.927 8.969 -0.042 RESID 5 (L): N 131.030 131.030 128.078 2.952 RESID 5 (L): HA 6.402 6.402 5.337 1.065 RESID 5 (L): C 175.952 175.952 174.529 1.423 RESID 5 (L): CA 53.450 53.450 52.991 0.459 RESID 5 (L): CB 44.592 44.592 42.014 2.578 RESID 5 (L): H 8.928 8.928 8.647 0.281 RESID 6 (F): N 125.790 125.790 126.306 -0.516 RESID 6 (F): HA 5.740 5.740 5.798 -0.058 RESID 6 (F): C 174.300 174.300 175.853 -1.553 RESID 6 (F): CA 55.320 55.320 56.359 -1.039 RESID 6 (F): CB 41.230 41.230 41.585 -0.355 RESID 6 (F): H 9.237 9.237 9.418 -0.181 RESID 7 (Y): N 117.289 117.289 117.101 0.188 RESID 7 (Y): HA 5.965 5.965 5.943 0.022 RESID 7 (Y): C 171.262 171.262 173.352 -2.090 RESID 7 (Y): CA 55.400 55.400 56.319 -0.919 RESID 7 (Y): CB 41.240 41.240 41.222 0.018 RESID 7 (Y): H 8.125 8.125 8.337 -0.212 RESID 8 (G): N 107.420 107.420 106.085 1.335 RESID 8 (G): C 172.000 172.000 172.742 -0.742 RESID 8 (G): CA 43.944 43.944 44.933 -0.989 RESID 8 (G): H 7.031 7.031 8.422 -1.391 RESID 9 (S): N 118.150 118.150 116.716 1.434 RESID 9 (S): HA 5.200 5.200 4.993 0.207 RESID 9 (S): C 175.000 175.000 174.199 0.801 RESID 9 (S): CA 57.570 57.570 57.210 0.360 RESID 9 (S): CB 66.700 66.700 64.821 1.879 RESID 9 (S): H 9.604 9.604 8.454 1.150 RESID 10 (S): N 131.193 131.193 122.517 8.676 RESID 10 (S): HA 4.775 4.775 4.497 0.278 RESID 10 (S): C 175.730 175.730 175.536 0.194 RESID 10 (S): CA 61.750 61.750 60.357 1.393 RESID 10 (S): CB 64.400 64.400 63.713 0.687 RESID 10 (S): H 11.636 11.636 9.042 2.594 RESID 11 (T): N 115.848 115.848 115.181 0.667 RESID 11 (T): HA 4.770 4.770 4.293 0.477 RESID 11 (T): C 173.700 173.700 174.873 -1.173 RESID 11 (T): CA 60.700 60.700 63.112 -2.412 RESID 11 (T): CB 67.430 67.430 69.459 -2.029 RESID 11 (T): H 9.550 9.550 8.546 1.004 RESID 12 (C): N 109.780 109.780 116.477 -6.697 RESID 12 (C): HA 4.070 4.070 4.709 -0.639 RESID 12 (C): C 176.220 176.220 175.591 0.629 RESID 12 (C): CA 63.600 63.600 58.890 4.710 RESID 12 (C): CB 26.400 26.400 28.358 -1.958 RESID 12 (C): H 7.437 7.437 7.716 -0.279 RESID 13 (Y): N 127.830 127.830 123.581 4.249 RESID 13 (Y): HA 4.103 4.103 4.337 -0.234 RESID 13 (Y): C 180.880 180.880 177.926 2.954 RESID 13 (Y): CA 65.100 65.100 61.149 3.951 RESID 13 (Y): CB 36.835 36.835 37.167 -0.332 RESID 13 (Y): H 10.886 10.886 7.205 3.681 RESID 14 (T): N 124.428 124.428 114.657 9.771 RESID 14 (T): HA 4.160 4.160 4.138 0.022 RESID 14 (T): C 177.760 177.760 176.324 1.436 RESID 14 (T): CA 67.823 67.823 66.392 1.431 RESID 14 (T): CB 68.040 68.040 68.600 -0.560 RESID 14 (T): H 11.405 11.405 8.594 2.811 RESID 15 (E): N 123.050 123.050 123.218 -0.168 RESID 15 (E): HA 2.890 2.890 3.345 -0.455 RESID 15 (E): C 176.392 176.392 178.458 -2.066 RESID 15 (E): CA 59.200 59.200 59.326 -0.126 RESID 15 (E): CB 30.450 30.450 29.382 1.068 RESID 16 (M): N 120.173 120.173 118.288 1.885 RESID 16 (M): HA 4.050 4.050 4.187 -0.137 RESID 16 (M): C 179.940 179.940 178.645 1.295 RESID 16 (M): CA 59.240 59.240 59.150 0.090 RESID 16 (M): CB 32.970 32.970 32.909 0.061 RESID 16 (M): H 8.469 8.469 8.617 -0.148 RESID 17 (A): N 121.930 121.930 121.948 -0.018 RESID 17 (A): HA 3.836 3.836 3.870 -0.034 RESID 17 (A): C 177.900 177.900 178.747 -0.847 RESID 17 (A): CA 55.200 55.200 55.157 0.043 RESID 17 (A): CB 18.000 18.000 18.109 -0.109 RESID 17 (A): H 7.880 7.880 8.229 -0.349 RESID 18 (A): N 121.477 121.477 121.328 0.149 RESID 18 (A): HA 3.737 3.737 3.842 -0.105 RESID 18 (A): C 179.380 179.380 179.549 -0.169 RESID 18 (A): CA 55.000 55.000 55.211 -0.211 RESID 18 (A): CB 18.830 18.830 17.767 1.063 RESID 18 (A): H 7.374 7.374 8.070 -0.696 RESID 19 (E): N 116.650 116.650 118.040 -1.390 RESID 19 (E): HA 3.616 3.616 3.879 -0.263 RESID 19 (E): C 178.479 178.479 179.571 -1.092 RESID 19 (E): CA 59.730 59.730 59.431 0.299 RESID 19 (E): CB 29.300 29.300 29.361 -0.061 RESID 20 (K): N 119.470 119.470 120.367 -0.897 RESID 20 (K): HA 4.050 4.050 4.027 0.023 RESID 20 (K): C 179.116 179.116 178.931 0.185 RESID 20 (K): CA 59.830 59.830 59.429 0.401 RESID 20 (K): CB 32.850 32.850 32.474 0.376 RESID 21 (I): N 121.030 121.030 120.722 0.308 RESID 21 (I): HA 3.390 3.390 3.681 -0.291 RESID 21 (I): C 177.580 177.580 178.203 -0.623 RESID 21 (I): CA 65.820 65.820 65.773 0.047 RESID 21 (I): CB 38.348 38.348 37.907 0.441 RESID 21 (I): H 8.100 8.100 8.611 -0.511 RESID 22 (R): N 119.720 119.720 119.455 0.265 RESID 22 (R): HA 3.555 3.555 3.854 -0.299 RESID 22 (R): C 177.320 177.320 178.103 -0.783 RESID 22 (R): CA 59.720 59.720 59.752 -0.032 RESID 22 (R): CB 28.932 28.932 29.736 -0.804 RESID 23 (D): N 118.730 118.730 119.303 -0.573 RESID 23 (D): HA 4.363 4.363 4.421 -0.058 RESID 23 (D): C 178.330 178.330 178.796 -0.466 RESID 23 (D): CA 56.950 56.950 57.359 -0.409 RESID 23 (D): CB 40.240 40.240 40.870 -0.630 RESID 24 (I): N 121.090 121.090 119.423 1.667 RESID 24 (I): HA 3.796 3.796 3.795 0.001 RESID 24 (I): C 178.250 178.250 177.883 0.367 RESID 24 (I): CA 64.150 64.150 64.760 -0.610 RESID 24 (I): CB 38.480 38.480 38.291 0.189 RESID 24 (I): H 7.910 7.910 8.225 -0.315 RESID 25 (I): N 121.406 121.406 117.382 4.024 RESID 25 (I): HA 3.646 3.646 3.872 -0.226 RESID 25 (I): C 176.800 176.800 176.781 0.019 RESID 25 (I): CA 65.700 65.700 63.043 2.657 RESID 25 (I): CB 38.190 38.190 38.950 -0.760 RESID 25 (I): H 8.476 8.476 8.063 0.413 RESID 26 (G): N 108.900 108.900 105.195 3.705 RESID 26 (G): C 173.710 173.710 172.271 1.439 RESID 26 (G): CA 44.330 44.330 44.662 -0.332 RESID 26 (G): H 8.016 8.016 7.811 0.205 RESID 27 (P): HA 4.338 4.338 4.684 -0.346 RESID 27 (P): C 177.200 177.200 177.386 -0.186 RESID 27 (P): CA 64.686 64.686 63.530 1.156 RESID 27 (P): CB 32.200 32.200 32.108 0.092 RESID 28 (E): N 116.295 116.295 118.273 -1.978 RESID 28 (E): HA 4.270 4.270 4.183 0.087 RESID 28 (E): C 176.980 176.980 177.350 -0.370 RESID 28 (E): CA 57.740 57.740 58.600 -0.860 RESID 28 (E): CB 28.670 28.670 29.439 -0.769 RESID 29 (L): N 120.250 120.250 111.192 9.058 RESID 29 (L): HA 4.636 4.636 4.694 -0.058 RESID 29 (L): C 175.770 175.770 175.613 0.157 RESID 29 (L): CA 55.800 55.800 55.330 0.470 RESID 29 (L): CB 45.100 45.100 44.075 1.025 RESID 29 (L): H 7.940 7.940 7.597 0.343 RESID 30 (V): N 118.693 118.693 121.147 -2.454 RESID 30 (V): HA 4.648 4.648 4.980 -0.332 RESID 30 (V): C 174.347 174.347 176.117 -1.770 RESID 30 (V): CA 60.868 60.868 61.355 -0.486 RESID 30 (V): CB 34.580 34.580 32.660 1.921 RESID 30 (V): H 7.434 7.434 8.034 -0.600 RESID 31 (T): N 123.800 123.800 121.482 2.318 RESID 31 (T): HA 4.362 4.362 4.550 -0.188 RESID 31 (T): C 172.964 172.964 173.337 -0.373 RESID 31 (T): CA 61.720 61.720 60.852 0.868 RESID 31 (T): CB 70.485 70.485 71.115 -0.630 RESID 31 (T): H 7.844 7.844 8.220 -0.376 RESID 32 (L): N 127.800 127.800 126.839 0.961 RESID 32 (L): HA 4.684 4.684 4.602 0.082 RESID 32 (L): C 176.600 176.600 176.518 0.082 RESID 32 (L): CA 55.155 55.155 55.060 0.095 RESID 32 (L): CB 43.850 43.850 42.751 1.099 RESID 32 (L): H 8.660 8.660 8.594 0.066 RESID 33 (H): N 119.670 119.670 120.138 -0.468 RESID 33 (H): HA 4.400 4.400 4.809 -0.409 RESID 33 (H): C 171.667 171.667 173.239 -1.572 RESID 33 (H): CA 55.200 55.200 55.115 0.085 RESID 33 (H): CB 32.200 32.200 31.765 0.435 RESID 33 (H): H 9.060 9.060 8.725 0.335 RESID 34 (N): N 124.068 124.068 123.182 0.886 RESID 34 (N): HA 3.434 3.434 4.150 -0.716 RESID 34 (N): C 178.000 178.000 175.910 2.090 RESID 34 (N): CA 51.429 51.429 51.960 -0.531 RESID 34 (N): CB 38.560 38.560 39.234 -0.674 RESID 34 (N): H 8.780 8.780 8.565 0.215 RESID 35 (L): N 129.040 129.040 126.508 2.532 RESID 35 (L): HA 4.315 4.315 4.225 0.090 RESID 35 (L): C 177.700 177.700 177.899 -0.199 RESID 35 (L): CA 56.480 56.480 56.316 0.163 RESID 35 (L): CB 42.300 42.300 40.827 1.473 RESID 35 (L): H 8.821 8.821 8.412 0.409 RESID 36 (K): N 121.043 121.043 116.978 4.065 RESID 36 (K): HA 3.880 3.880 3.982 -0.102 RESID 36 (K): C 176.230 176.230 177.095 -0.865 RESID 36 (K): CA 59.420 59.420 58.530 0.890 RESID 36 (K): CB 33.270 33.270 32.510 0.760 RESID 37 (D): N 114.965 114.965 118.058 -3.093 RESID 37 (D): HA 4.777 4.777 4.801 -0.024 RESID 37 (D): C 175.440 175.440 175.963 -0.523 RESID 37 (D): CA 54.711 54.711 54.481 0.230 RESID 37 (D): CB 44.700 44.700 43.574 1.126 RESID 38 (D): N 121.650 121.650 121.723 -0.073 RESID 38 (D): HA 4.870 4.870 4.884 -0.014 RESID 38 (D): C 174.852 174.852 175.976 -1.124 RESID 38 (D): CA 53.080 53.080 54.615 -1.535 RESID 38 (D): CB 42.110 42.110 42.296 -0.186 RESID 39 (S): N 115.207 115.207 118.014 -2.807 RESID 39 (S): HA 4.585 4.585 4.708 -0.123 RESID 39 (S): C 175.040 175.040 174.340 0.700 RESID 39 (S): CA 54.960 54.960 56.266 -1.306 RESID 39 (S): CB 64.720 64.720 63.669 1.051 RESID 39 (S): H 8.351 8.351 8.605 -0.254 RESID 40 (P): HA 4.005 4.005 4.225 -0.220 RESID 40 (P): C 176.730 176.730 177.837 -1.107 RESID 40 (P): CA 63.900 63.900 64.079 -0.179 RESID 40 (P): CB 31.400 31.400 31.734 -0.334 RESID 41 (K): N 121.150 121.150 119.885 1.265 RESID 41 (K): HA 3.912 3.912 4.016 -0.104 RESID 41 (K): C 179.600 179.600 178.695 0.905 RESID 41 (K): CA 58.200 58.200 59.443 -1.242 RESID 41 (K): CB 32.000 32.000 31.637 0.363 RESID 42 (L): N 118.103 118.103 116.416 1.687 RESID 42 (L): HA 4.037 4.037 4.162 -0.125 RESID 42 (L): C 178.760 178.760 178.834 -0.074 RESID 42 (L): CA 57.180 57.180 57.299 -0.119 RESID 42 (L): CB 41.973 41.973 40.784 1.189 RESID 42 (L): H 7.600 7.600 7.538 0.062 RESID 43 (M): N 118.917 118.917 116.856 2.061 RESID 43 (M): HA 3.750 3.750 4.461 -0.711 RESID 43 (M): C 177.680 177.680 176.789 0.891 RESID 43 (M): CA 59.730 59.730 57.996 1.734 RESID 43 (M): CB 32.700 32.700 31.916 0.784 RESID 43 (M): H 8.202 8.202 8.023 0.179 RESID 44 (E): N 110.924 110.924 117.490 -6.566 RESID 44 (E): HA 3.740 3.740 4.270 -0.530 RESID 44 (E): C 178.130 178.130 178.947 -0.817 RESID 44 (E): CA 59.400 59.400 58.094 1.306 RESID 44 (E): CB 29.550 29.550 29.995 -0.445 RESID 45 (Q): N 115.756 115.756 119.024 -3.268 RESID 45 (Q): HA 4.183 4.183 4.051 0.132 RESID 45 (Q): C 175.414 175.414 177.263 -1.849 RESID 45 (Q): CA 56.180 56.180 57.686 -1.506 RESID 45 (Q): CB 28.600 28.600 29.082 -0.482 RESID 45 (Q): H 7.516 7.516 7.508 0.008 RESID 46 (Y): N 117.860 117.860 119.378 -1.518 RESID 46 (Y): HA 4.663 4.663 4.387 0.276 RESID 46 (Y): C 175.500 175.500 176.976 -1.476 RESID 46 (Y): CA 58.486 58.486 59.462 -0.976 RESID 46 (Y): CB 41.470 41.470 38.290 3.180 RESID 46 (Y): H 6.996 6.996 7.302 -0.306 RESID 47 (D): N 121.683 121.683 120.959 0.724 RESID 47 (D): HA 4.700 4.700 4.675 0.025 RESID 47 (D): C 175.610 175.610 175.434 0.176 RESID 47 (D): CA 56.700 56.700 57.537 -0.837 RESID 47 (D): CB 43.000 43.000 42.145 0.855 RESID 48 (V): N 118.628 118.628 116.419 2.209 RESID 48 (V): HA 5.034 5.034 4.858 0.176 RESID 48 (V): C 174.190 174.190 173.876 0.314 RESID 48 (V): CA 60.190 60.190 61.111 -0.921 RESID 48 (V): CB 36.100 36.100 35.889 0.211 RESID 48 (V): H 7.628 7.628 7.428 0.200 RESID 49 (L): N 128.190 128.190 124.603 3.587 RESID 49 (L): HA 5.603 5.603 5.508 0.095 RESID 49 (L): C 174.880 174.880 175.778 -0.898 RESID 49 (L): CA 52.240 52.240 52.614 -0.373 RESID 49 (L): CB 45.340 45.340 45.488 -0.148 RESID 49 (L): H 9.407 9.407 9.167 0.240 RESID 50 (I): N 124.550 124.550 120.733 3.817 RESID 50 (I): HA 5.700 5.700 4.984 0.716 RESID 50 (I): C 175.300 175.300 174.678 0.622 RESID 50 (I): CA 59.864 59.864 61.093 -1.229 RESID 50 (I): CB 40.250 40.250 40.788 -0.538 RESID 50 (I): H 9.238 9.238 9.195 0.043 RESID 51 (L): N 127.460 127.460 128.382 -0.922 RESID 51 (L): HA 6.185 6.185 5.852 0.333 RESID 51 (L): C 174.544 174.544 175.848 -1.304 RESID 51 (L): CA 52.820 52.820 53.581 -0.761 RESID 51 (L): CB 43.637 43.637 46.286 -2.649 RESID 51 (L): H 9.228 9.228 9.223 0.005 RESID 52 (G): N 107.760 107.760 111.198 -3.438 RESID 52 (G): C 174.710 174.710 172.375 2.335 RESID 52 (G): CA 43.870 43.870 43.870 0.000 RESID 52 (G): H 8.860 8.860 8.945 -0.085 RESID 53 (I): N 123.890 123.890 120.070 3.820 RESID 53 (I): HA 5.270 5.270 4.841 0.429 RESID 53 (I): C 172.630 172.630 173.225 -0.595 RESID 53 (I): CA 56.680 56.680 56.658 0.022 RESID 53 (I): CB 44.160 44.160 40.377 3.783 RESID 53 (I): H 8.458 8.458 8.035 0.423 RESID 54 (P): HA 5.388 5.388 4.911 0.477 RESID 54 (P): C 175.000 175.000 176.505 -1.505 RESID 54 (P): CA 61.600 61.600 61.897 -0.297 RESID 54 (P): CB 32.300 32.300 32.976 -0.676 RESID 55 (T): N 112.754 112.754 118.303 -5.549 RESID 55 (T): HA 4.452 4.452 4.778 -0.326 RESID 55 (T): C 172.480 172.480 174.122 -1.642 RESID 55 (T): CA 62.350 62.350 62.783 -0.433 RESID 55 (T): CB 70.230 70.230 70.248 -0.018 RESID 55 (T): H 6.523 6.523 8.281 -1.758 RESID 56 (W): N 130.044 130.044 126.479 3.565 RESID 56 (W): HA 2.715 2.715 4.887 -2.172 RESID 56 (W): C 172.890 172.890 175.425 -2.535 RESID 56 (W): CA 56.650 56.650 56.941 -0.291 RESID 56 (W): CB 33.000 33.000 33.063 -0.063 RESID 56 (W): H 8.450 8.450 8.862 -0.412 RESID 57 (D): N 115.275 115.275 120.911 -5.636 RESID 57 (D): HA 4.352 4.352 4.180 0.172 RESID 57 (D): C 173.660 173.660 174.967 -1.307 RESID 57 (D): CA 56.230 56.230 55.432 0.798 RESID 57 (D): CB 40.170 40.170 40.036 0.134 RESID 58 (F): N 112.840 112.840 116.706 -3.866 RESID 58 (F): HA 3.324 3.324 3.895 -0.571 RESID 58 (F): C 175.730 175.730 176.218 -0.488 RESID 58 (F): CA 58.823 58.823 57.385 1.438 RESID 58 (F): CB 34.754 34.754 36.940 -2.186 RESID 58 (F): H 7.640 7.640 8.000 -0.360 RESID 59 (G): N 104.940 104.940 107.058 -2.118 RESID 59 (G): C 173.750 173.750 174.378 -0.628 RESID 59 (G): CA 46.290 46.290 45.109 1.181 RESID 59 (G): H 8.024 8.024 8.695 -0.671 RESID 60 (E): N 120.045 120.045 119.362 0.683 RESID 60 (E): HA 4.413 4.413 4.426 -0.013 RESID 60 (E): C 176.050 176.050 175.914 0.136 RESID 60 (E): CA 54.620 54.620 55.531 -0.911 RESID 60 (E): CB 30.610 30.610 31.076 -0.466 RESID 61 (I): N 120.790 120.790 120.329 0.461 RESID 61 (I): HA 3.467 3.467 4.241 -0.774 RESID 61 (I): C 175.130 175.130 176.067 -0.937 RESID 61 (I): CA 61.547 61.547 60.758 0.789 RESID 61 (I): CB 38.850 38.850 39.404 -0.554 RESID 61 (I): H 8.200 8.200 8.413 -0.213 RESID 62 (Q): N 124.520 124.520 124.507 0.013 RESID 62 (Q): HA 3.956 3.956 4.179 -0.223 RESID 62 (Q): C 177.160 177.160 176.964 0.196 RESID 62 (Q): CA 57.610 57.610 55.720 1.890 RESID 62 (Q): CB 27.650 27.650 30.262 -2.612 RESID 62 (Q): H 5.667 5.667 8.857 -3.190 RESID 63 (E): N 124.570 124.570 125.807 -1.237 RESID 63 (E): HA 3.986 3.986 4.198 -0.212 RESID 63 (E): C 177.300 177.300 177.174 0.126 RESID 63 (E): CA 60.720 60.720 58.951 1.769 RESID 63 (E): CB 30.120 30.120 29.223 0.897 RESID 64 (D): N 119.060 119.060 119.642 -0.582 RESID 64 (D): HA 4.620 4.620 4.418 0.202 RESID 64 (D): C 179.180 179.180 177.247 1.933 RESID 64 (D): CA 57.950 57.950 56.970 0.980 RESID 64 (D): CB 40.950 40.950 40.179 0.771 RESID 65 (W): N 121.070 121.070 120.865 0.205 RESID 65 (W): HA 4.340 4.340 4.540 -0.200 RESID 65 (W): C 178.970 178.970 178.097 0.873 RESID 65 (W): CA 60.820 60.820 60.661 0.159 RESID 65 (W): CB 30.400 30.400 30.593 -0.193 RESID 65 (W): H 7.350 7.350 8.074 -0.724 RESID 66 (E): N 120.900 120.900 119.079 1.821 RESID 66 (E): HA 3.840 3.840 3.889 -0.049 RESID 66 (E): C 178.750 178.750 179.115 -0.365 RESID 66 (E): CA 60.000 60.000 59.489 0.511 RESID 66 (E): CB 28.860 28.860 29.275 -0.415 RESID 67 (A): N 119.130 119.130 119.976 -0.846 RESID 67 (A): HA 4.253 4.253 4.243 0.010 RESID 67 (A): C 179.410 179.410 179.048 0.362 RESID 67 (A): CA 54.580 54.580 54.719 -0.139 RESID 67 (A): CB 18.810 18.810 18.880 -0.070 RESID 67 (A): H 7.640 7.640 8.126 -0.486 RESID 68 (V): N 106.845 106.845 111.114 -4.269 RESID 68 (V): HA 4.810 4.810 4.513 0.297 RESID 68 (V): C 176.750 176.750 177.219 -0.469 RESID 68 (V): CA 59.610 59.610 62.401 -2.791 RESID 68 (V): CB 32.620 32.620 32.694 -0.074 RESID 68 (V): H 7.219 7.219 7.572 -0.353 RESID 69 (W): N 127.630 127.630 124.180 3.450 RESID 69 (W): HA 4.238 4.238 4.322 -0.084 RESID 69 (W): C 178.670 178.670 177.200 1.470 RESID 69 (W): CA 61.220 61.220 62.307 -1.087 RESID 69 (W): CB 31.630 31.630 29.569 2.061 RESID 69 (W): H 7.832 7.832 8.701 -0.869 RESID 70 (D): N 114.544 114.544 118.441 -3.897 RESID 70 (D): HA 4.522 4.522 4.447 0.075 RESID 70 (D): C 178.670 178.670 178.964 -0.294 RESID 70 (D): CA 56.000 56.000 57.314 -1.314 RESID 70 (D): CB 39.850 39.850 40.956 -1.106 RESID 71 (Q): N 120.040 120.040 119.363 0.677 RESID 71 (Q): HA 4.184 4.184 4.123 0.061 RESID 71 (Q): C 178.910 178.910 178.800 0.110 RESID 71 (Q): CA 57.610 57.610 58.321 -0.711 RESID 71 (Q): CB 29.100 29.100 28.851 0.249 RESID 71 (Q): H 7.995 7.995 7.706 0.289 RESID 72 (L): N 117.400 117.400 119.708 -2.308 RESID 72 (L): HA 3.813 3.813 3.937 -0.124 RESID 72 (L): C 178.650 178.650 178.238 0.412 RESID 72 (L): CA 57.200 57.200 57.305 -0.105 RESID 72 (L): CB 41.410 41.410 41.228 0.182 RESID 72 (L): H 7.450 7.450 7.756 -0.306 RESID 73 (D): N 115.750 115.750 118.319 -2.569 RESID 73 (D): HA 4.168 4.168 4.392 -0.224 RESID 73 (D): C 177.560 177.560 177.627 -0.067 RESID 73 (D): CA 57.400 57.400 56.621 0.779 RESID 73 (D): CB 40.100 40.100 41.081 -0.981 RESID 74 (D): N 117.223 117.223 119.885 -2.662 RESID 74 (D): HA 4.703 4.703 4.576 0.127 RESID 74 (D): C 176.388 176.388 177.090 -0.702 RESID 74 (D): CA 54.500 54.500 55.147 -0.647 RESID 74 (D): CB 41.700 41.700 41.542 0.158 RESID 75 (L): N 118.316 118.316 119.174 -0.858 RESID 75 (L): HA 4.285 4.285 4.356 -0.071 RESID 75 (L): C 176.820 176.820 175.707 1.113 RESID 75 (L): CA 54.400 54.400 54.521 -0.121 RESID 75 (L): CB 43.280 43.280 42.540 0.740 RESID 75 (L): H 6.960 6.960 7.311 -0.351 RESID 76 (N): N 123.045 123.045 117.614 5.431 RESID 76 (N): HA 4.890 4.890 4.849 0.041 RESID 76 (N): C 174.950 174.950 174.759 0.191 RESID 76 (N): CA 52.050 52.050 52.448 -0.398 RESID 76 (N): CB 37.500 37.500 38.666 -1.165 RESID 76 (N): H 9.890 9.890 8.678 1.212 RESID 77 (L): N 123.494 123.494 123.341 0.153 RESID 77 (L): HA 4.370 4.370 4.545 -0.175 RESID 77 (L): C 175.040 175.040 176.367 -1.327 RESID 77 (L): CA 52.250 52.250 53.803 -1.553 RESID 77 (L): CB 42.900 42.900 42.184 0.716 RESID 77 (L): H 8.730 8.730 8.356 0.374 RESID 78 (E): N 120.870 120.870 121.669 -0.799 RESID 78 (E): HA 3.900 3.900 4.354 -0.454 RESID 78 (E): C 178.660 178.660 177.786 0.874 RESID 78 (E): CA 58.760 58.760 57.733 1.027 RESID 78 (E): CB 29.400 29.400 29.153 0.247 RESID 79 (G): N 113.240 113.240 113.653 -0.413 RESID 79 (G): C 174.460 174.460 174.544 -0.084 RESID 79 (G): CA 45.430 45.430 45.259 0.171 RESID 79 (G): H 8.474 8.474 8.944 -0.470 RESID 80 (K): N 120.295 120.295 121.026 -0.731 RESID 80 (K): HA 4.358 4.358 4.416 -0.058 RESID 80 (K): C 175.360 175.360 175.962 -0.602 RESID 80 (K): CA 56.970 56.970 56.610 0.360 RESID 80 (K): CB 33.200 33.200 33.669 -0.469 RESID 81 (I): N 122.400 122.400 120.844 1.556 RESID 81 (I): HA 4.793 4.793 4.693 0.100 RESID 81 (I): C 174.760 174.760 175.564 -0.804 RESID 81 (I): CA 59.830 59.830 60.999 -1.169 RESID 81 (I): CB 38.700 38.700 39.097 -0.397 RESID 81 (I): H 7.400 7.400 7.730 -0.330 RESID 82 (V): N 127.840 127.840 125.267 2.573 RESID 82 (V): HA 5.262 5.262 5.114 0.148 RESID 82 (V): C 172.724 172.724 174.353 -1.629 RESID 82 (V): CA 60.410 60.410 60.226 0.184 RESID 82 (V): CB 35.400 35.400 35.535 -0.135 RESID 82 (V): H 8.790 8.790 8.695 0.095 RESID 83 (A): N 131.347 131.347 129.970 1.377 RESID 83 (A): HA 5.382 5.382 5.348 0.034 RESID 83 (A): C 175.750 175.750 176.498 -0.748 RESID 83 (A): CA 49.870 49.870 50.112 -0.242 RESID 83 (A): CB 23.450 23.450 21.007 2.443 RESID 83 (A): H 9.300 9.300 8.898 0.402 RESID 84 (L): N 124.200 124.200 126.653 -2.453 RESID 84 (L): HA 5.520 5.520 5.647 -0.127 RESID 84 (L): C 175.760 175.760 176.869 -1.109 RESID 84 (L): CA 53.500 53.500 53.989 -0.489 RESID 84 (L): CB 44.900 44.900 43.312 1.589 RESID 84 (L): H 10.287 10.287 9.079 1.208 RESID 85 (Y): N 115.912 115.912 118.775 -2.863 RESID 85 (Y): HA 4.960 4.960 5.295 -0.335 RESID 85 (Y): C 172.372 172.372 173.825 -1.453 RESID 85 (Y): CA 56.100 56.100 55.155 0.945 RESID 85 (Y): CB 43.030 43.030 41.476 1.554 RESID 85 (Y): H 9.257 9.257 8.832 0.425 RESID 86 (G): N 107.800 107.800 105.558 2.242 RESID 86 (G): C 170.330 170.330 171.510 -1.180 RESID 86 (G): CA 44.370 44.370 44.849 -0.479 RESID 86 (G): H 9.027 9.027 8.647 0.380 RESID 87 (L): N 123.458 123.458 118.629 4.829 RESID 87 (L): HA 5.465 5.465 5.383 0.082 RESID 87 (L): C 178.100 178.100 176.212 1.888 RESID 87 (L): CA 53.590 53.590 52.812 0.778 RESID 87 (L): CB 45.340 45.340 45.271 0.069 RESID 87 (L): H 6.580 6.580 7.826 -1.246 RESID 88 (G): N 108.966 108.966 107.278 1.688 RESID 88 (G): C 172.820 172.820 171.522 1.298 RESID 88 (G): CA 46.660 46.660 46.068 0.592 RESID 88 (G): H 8.070 8.070 8.362 -0.292 RESID 89 (D): N 121.150 121.150 117.578 3.572 RESID 89 (D): HA 5.246 5.246 5.049 0.197 RESID 89 (D): C 176.220 176.220 175.912 0.308 RESID 89 (D): CA 52.470 52.470 52.712 -0.242 RESID 89 (D): CB 42.480 42.480 43.454 -0.974 RESID 90 (Q): N 123.970 123.970 120.923 3.047 RESID 90 (Q): HA 3.488 3.488 4.036 -0.548 RESID 90 (Q): C 173.646 173.646 175.848 -2.202 RESID 90 (Q): CA 58.310 58.310 56.805 1.505 RESID 90 (Q): CB 28.210 28.210 28.436 -0.226 RESID 90 (Q): H 8.623 8.623 8.467 0.156 RESID 91 (L): N 118.017 118.017 119.438 -1.421 RESID 91 (L): HA 4.375 4.375 4.010 0.365 RESID 91 (L): C 180.160 180.160 178.825 1.335 RESID 91 (L): CA 56.060 56.060 55.894 0.166 RESID 91 (L): CB 41.550 41.550 41.911 -0.361 RESID 91 (L): H 7.046 7.046 8.477 -1.431 RESID 92 (G): N 110.028 110.028 105.123 4.905 RESID 92 (G): C 174.912 174.912 173.936 0.976 RESID 92 (G): CA 46.180 46.180 46.040 0.140 RESID 92 (G): H 9.238 9.238 8.172 1.066 RESID 93 (Y): N 115.910 115.910 114.883 1.027 RESID 93 (Y): HA 5.009 5.009 4.214 0.795 RESID 93 (Y): C 176.850 176.850 176.064 0.786 RESID 93 (Y): CA 56.730 56.730 57.191 -0.461 RESID 93 (Y): CB 38.130 38.130 38.502 -0.372 RESID 93 (Y): H 6.962 6.962 6.729 0.233 RESID 94 (G): N 111.630 111.630 107.536 4.094 RESID 94 (G): C 177.777 177.777 175.375 2.402 RESID 94 (G): CA 50.030 50.030 45.613 4.417 RESID 94 (G): H 7.835 7.835 8.517 -0.682 RESID 95 (E): N 122.450 122.450 120.681 1.769 RESID 95 (E): HA 3.918 3.918 4.285 -0.367 RESID 95 (E): C 175.300 175.300 178.730 -3.430 RESID 95 (E): CA 58.100 58.100 58.614 -0.514 RESID 95 (E): CB 27.511 27.511 29.312 -1.801 RESID 96 (W): N 118.790 118.790 118.426 0.364 RESID 96 (W): HA 5.444 5.444 4.442 1.002 RESID 96 (W): C 179.280 179.280 176.622 2.658 RESID 96 (W): CA 57.015 57.015 56.019 0.996 RESID 96 (W): CB 30.020 30.020 29.240 0.780 RESID 96 (W): H 8.070 8.070 7.787 0.283 RESID 97 (F): N 128.067 128.067 120.265 7.802 RESID 97 (F): HA 5.305 5.305 4.335 0.970 RESID 97 (F): C 173.227 173.227 176.036 -2.809 RESID 97 (F): CA 56.720 56.720 59.061 -2.341 RESID 97 (F): CB 39.940 39.940 39.435 0.505 RESID 97 (F): H 7.165 7.165 7.953 -0.788 RESID 98 (L): N 114.306 114.306 123.155 -8.849 RESID 98 (L): HA 3.490 3.490 3.685 -0.195 RESID 98 (L): C 179.365 179.365 177.436 1.929 RESID 98 (L): CA 55.460 55.460 55.590 -0.130 RESID 98 (L): CB 38.230 38.230 38.773 -0.543 RESID 98 (L): H 7.453 7.453 8.480 -1.027 RESID 99 (D): N 122.354 122.354 120.380 1.974 RESID 99 (D): HA 3.933 3.933 4.275 -0.342 RESID 99 (D): C 178.800 178.800 177.100 1.700 RESID 99 (D): CA 59.180 59.180 57.720 1.460 RESID 99 (D): CB 40.430 40.430 41.327 -0.897 RESID 100 (A): N 118.568 118.568 121.898 -3.330 RESID 100 (A): HA 3.840 3.840 4.039 -0.199 RESID 100 (A): C 178.500 178.500 179.208 -0.708 RESID 100 (A): CA 54.916 54.916 54.918 -0.002 RESID 100 (A): CB 19.660 19.660 18.396 1.264 RESID 100 (A): H 8.682 8.682 7.786 0.896 RESID 101 (L): N 118.815 118.815 120.640 -1.825 RESID 101 (L): HA 3.680 3.680 3.958 -0.278 RESID 101 (L): C 178.930 178.930 178.786 0.144 RESID 101 (L): CA 57.700 57.700 57.815 -0.114 RESID 101 (L): CB 42.400 42.400 41.538 0.862 RESID 101 (L): H 6.637 6.637 7.556 -0.919 RESID 102 (G): N 103.700 103.700 106.347 -2.647 RESID 102 (G): C 175.530 175.530 176.141 -0.611 RESID 102 (G): CA 48.000 48.000 47.259 0.741 RESID 102 (G): H 7.330 7.330 7.873 -0.543 RESID 103 (M): N 120.330 120.330 121.511 -1.181 RESID 103 (M): HA 4.254 4.254 4.220 0.034 RESID 103 (M): C 179.688 179.688 178.641 1.047 RESID 103 (M): CA 59.615 59.615 59.506 0.109 RESID 103 (M): CB 33.290 33.290 32.589 0.701 RESID 103 (M): H 8.407 8.407 7.883 0.524 RESID 104 (L): N 123.450 123.450 119.793 3.657 RESID 104 (L): HA 4.196 4.196 3.678 0.518 RESID 104 (L): C 177.620 177.620 178.801 -1.181 RESID 104 (L): CA 57.970 57.970 57.902 0.068 RESID 104 (L): CB 41.300 41.300 41.290 0.010 RESID 104 (L): H 8.330 8.330 8.630 -0.300 RESID 105 (H): N 119.040 119.040 119.190 -0.150 RESID 105 (H): HA 3.877 3.877 4.108 -0.231 RESID 105 (H): C 177.100 177.100 176.981 0.119 RESID 105 (H): CA 60.970 60.970 60.625 0.345 RESID 105 (H): CB 28.593 28.593 29.753 -1.160 RESID 105 (H): H 8.050 8.050 8.309 -0.259 RESID 106 (D): N 119.950 119.950 119.231 0.719 RESID 106 (D): HA 4.330 4.330 4.529 -0.199 RESID 106 (D): C 179.300 179.300 178.547 0.753 RESID 106 (D): CA 57.810 57.810 56.552 1.258 RESID 106 (D): CB 40.400 40.400 41.053 -0.652 RESID 107 (K): N 122.060 122.060 119.611 2.449 RESID 107 (K): HA 4.133 4.133 4.073 0.060 RESID 107 (K): C 178.100 178.100 179.380 -1.280 RESID 107 (K): CA 58.200 58.200 58.827 -0.627 RESID 107 (K): CB 32.360 32.360 32.382 -0.022 RESID 108 (L): N 115.610 115.610 117.721 -2.111 RESID 108 (L): HA 4.068 4.068 4.135 -0.067 RESID 108 (L): C 178.866 178.866 178.338 0.528 RESID 108 (L): CA 55.954 55.954 56.683 -0.729 RESID 108 (L): CB 42.160 42.160 41.408 0.752 RESID 108 (L): H 7.828 7.828 8.454 -0.626 RESID 109 (S): N 116.362 116.362 114.867 1.495 RESID 109 (S): HA 4.299 4.299 4.239 0.060 RESID 109 (S): C 175.660 175.660 176.744 -1.084 RESID 109 (S): CA 62.350 62.350 61.135 1.215 RESID 109 (S): CB 62.815 62.815 62.848 -0.033 RESID 109 (S): H 8.278 8.278 8.558 -0.280 RESID 110 (T): N 110.230 110.230 116.742 -6.512 RESID 110 (T): HA 4.615 4.615 4.238 0.377 RESID 110 (T): C 175.990 175.990 175.336 0.654 RESID 110 (T): CA 62.090 62.090 64.366 -2.276 RESID 110 (T): CB 68.800 68.800 68.919 -0.119 RESID 110 (T): H 7.211 7.211 7.719 -0.508 RESID 111 (K): N 119.900 119.900 119.525 0.375 RESID 111 (K): HA 4.512 4.512 4.331 0.181 RESID 111 (K): C 176.916 176.916 176.562 0.354 RESID 111 (K): CA 55.654 55.654 55.580 0.074 RESID 111 (K): CB 30.843 30.843 31.910 -1.067 RESID 112 (G): N 107.910 107.910 108.065 -0.155 RESID 112 (G): C 176.250 176.250 174.246 2.004 RESID 112 (G): CA 47.040 47.040 45.714 1.326 RESID 112 (G): H 8.366 8.366 7.586 0.780 RESID 113 (V): N 113.530 113.530 116.634 -3.104 RESID 113 (V): HA 4.474 4.474 4.607 -0.133 RESID 113 (V): C 174.630 174.630 174.933 -0.303 RESID 113 (V): CA 59.450 59.450 60.477 -1.027 RESID 113 (V): CB 32.550 32.550 32.731 -0.181 RESID 113 (V): H 6.903 6.903 7.002 -0.099 RESID 114 (K): N 123.020 123.020 118.961 4.059 RESID 114 (K): HA 4.505 4.505 4.392 0.113 RESID 114 (K): C 175.000 175.000 174.393 0.607 RESID 114 (K): CA 54.200 54.200 53.956 0.244 RESID 114 (K): CB 33.340 33.340 34.950 -1.610 RESID 115 (F): N 123.290 123.290 119.656 3.634 RESID 115 (F): HA 5.713 5.713 5.702 0.011 RESID 115 (F): C 177.605 177.605 176.317 1.288 RESID 115 (F): CA 58.610 58.610 56.747 1.863 RESID 115 (F): CB 41.000 41.000 41.854 -0.854 RESID 115 (F): H 8.494 8.494 8.473 0.021 RESID 116 (V): N 115.790 115.790 115.266 0.524 RESID 116 (V): HA 4.492 4.492 4.368 0.124 RESID 116 (V): C 175.414 175.414 176.028 -0.614 RESID 116 (V): CA 58.986 58.986 59.388 -0.402 RESID 116 (V): CB 34.100 34.100 34.446 -0.346 RESID 116 (V): H 8.889 8.889 8.480 0.409 RESID 117 (G): N 108.300 108.300 107.818 0.482 RESID 117 (G): C 176.180 176.180 174.782 1.398 RESID 117 (G): CA 47.800 47.800 45.582 2.218 RESID 117 (G): H 9.810 9.810 8.648 1.162 RESID 118 (Y): N 120.050 120.050 119.746 0.304 RESID 118 (Y): HA 4.954 4.954 4.783 0.171 RESID 118 (Y): C 177.450 177.450 176.099 1.351 RESID 118 (Y): CA 56.240 56.240 57.607 -1.367 RESID 118 (Y): CB 36.110 36.110 38.978 -2.868 RESID 118 (Y): H 8.592 8.592 7.449 1.143 RESID 119 (W): N 125.500 125.500 122.489 3.011 RESID 119 (W): HA 6.028 6.028 5.149 0.879 RESID 119 (W): C 173.090 173.090 174.310 -1.220 RESID 119 (W): CA 53.900 53.900 54.346 -0.446 RESID 119 (W): CB 36.250 36.250 32.987 3.263 RESID 119 (W): H 7.926 7.926 8.222 -0.296 RESID 120 (P): HA 4.810 4.810 4.702 0.108 RESID 120 (P): CA 63.680 63.680 62.826 0.854 RESID 120 (P): CB 32.250 32.250 32.626 -0.376 RESID 121 (T): N 109.114 109.114 111.466 -2.352 RESID 121 (T): HA 4.142 4.142 3.489 0.653 RESID 121 (T): C 176.300 176.300 175.553 0.747 RESID 121 (T): CA 61.230 61.230 62.556 -1.326 RESID 121 (T): CB 69.890 69.890 68.616 1.274 RESID 121 (T): H 7.356 7.356 8.393 -1.037 RESID 122 (E): N 123.980 123.980 121.964 2.016 RESID 122 (E): HA 4.238 4.238 4.027 0.211 RESID 122 (E): C 177.830 177.830 177.863 -0.033 RESID 122 (E): CA 58.230 58.230 57.660 0.570 RESID 122 (E): CB 29.770 29.770 29.865 -0.095 RESID 123 (G): N 114.570 114.570 113.221 1.349 RESID 123 (G): C 173.700 173.700 174.597 -0.897 RESID 123 (G): CA 45.400 45.400 45.426 -0.026 RESID 123 (G): H 9.181 9.181 8.740 0.441 RESID 124 (Y): N 118.923 118.923 120.682 -1.759 RESID 124 (Y): HA 5.310 5.310 4.566 0.744 RESID 124 (Y): C 175.680 175.680 175.572 0.108 RESID 124 (Y): CA 56.470 56.470 59.042 -2.572 RESID 124 (Y): CB 41.000 41.000 40.172 0.828 RESID 124 (Y): H 7.877 7.877 7.826 0.051 RESID 125 (E): N 124.890 124.890 120.832 4.058 RESID 125 (E): HA 4.700 4.700 4.624 0.076 RESID 125 (E): C 172.880 172.880 175.479 -2.599 RESID 125 (E): CA 55.430 55.430 55.928 -0.498 RESID 125 (E): CB 31.420 31.420 31.742 -0.322 RESID 126 (F): N 119.166 119.166 119.366 -0.200 RESID 126 (F): HA 4.809 4.809 4.765 0.044 RESID 126 (F): C 173.750 173.750 174.809 -1.059 RESID 126 (F): CA 56.790 56.790 58.766 -1.976 RESID 126 (F): CB 40.050 40.050 39.513 0.537 RESID 126 (F): H 7.716 7.716 8.001 -0.285 RESID 127 (T): N 106.800 106.800 111.819 -5.019 RESID 127 (T): HA 4.400 4.400 3.263 1.137 RESID 127 (T): C 175.300 175.300 174.803 0.497 RESID 127 (T): CA 61.100 61.100 63.049 -1.949 RESID 127 (T): CB 70.600 70.600 67.933 2.667 RESID 127 (T): H 7.220 7.220 6.488 0.732 RESID 128 (S): N 118.360 118.360 115.870 2.490 RESID 128 (S): HA 4.680 4.680 4.574 0.106 RESID 128 (S): C 175.720 175.720 174.548 1.172 RESID 128 (S): CA 56.250 56.250 56.824 -0.574 RESID 128 (S): CB 65.635 65.635 64.369 1.266 RESID 128 (S): H 7.411 7.411 8.091 -0.680 RESID 129 (P): HA 4.775 4.775 4.680 0.095 RESID 129 (P): CA 62.500 62.500 63.823 -1.323 RESID 129 (P): CB 32.400 32.400 32.526 -0.126 RESID 130 (K): N 122.014 122.014 120.669 1.345 RESID 130 (K): HA 4.233 4.233 4.312 -0.079 RESID 130 (K): CA 61.700 61.700 58.697 3.003 RESID 130 (K): CB 30.570 30.570 31.029 -0.459 RESID 131 (P): HA 4.518 4.518 4.524 -0.006 RESID 131 (P): C 174.000 174.000 175.106 -1.106 RESID 131 (P): CA 64.700 64.700 62.237 2.463 RESID 131 (P): CB 31.200 31.200 30.190 1.010 RESID 132 (V): N 113.260 113.260 116.993 -3.733 RESID 132 (V): HA 5.200 5.200 4.798 0.402 RESID 132 (V): C 175.210 175.210 174.880 0.330 RESID 132 (V): CA 59.620 59.620 59.911 -0.291 RESID 132 (V): CB 34.980 34.980 35.963 -0.983 RESID 132 (V): H 6.697 6.697 7.567 -0.870 RESID 133 (I): N 119.940 119.940 116.869 3.071 RESID 133 (I): HA 4.380 4.380 4.516 -0.136 RESID 133 (I): C 175.440 175.440 175.183 0.257 RESID 133 (I): CA 60.450 60.450 58.986 1.464 RESID 133 (I): CB 42.100 42.100 40.008 2.092 RESID 133 (I): H 8.756 8.756 8.668 0.088 RESID 134 (A): N 122.632 122.632 123.915 -1.283 RESID 134 (A): HA 3.960 3.960 3.919 0.041 RESID 134 (A): C 178.312 178.312 177.211 1.101 RESID 134 (A): CA 53.080 53.080 54.589 -1.509 RESID 134 (A): CB 16.836 16.836 17.235 -0.399 RESID 134 (A): H 8.523 8.523 8.494 0.029 RESID 135 (D): N 117.366 117.366 122.787 -5.421 RESID 135 (D): HA 4.252 4.252 4.670 -0.418 RESID 135 (D): C 176.387 176.387 176.640 -0.253 RESID 135 (D): CA 55.210 55.210 53.345 1.865 RESID 135 (D): CB 39.700 39.700 41.219 -1.519 RESID 136 (G): N 104.310 104.310 108.091 -3.781 RESID 136 (G): C 174.922 174.922 174.926 -0.004 RESID 136 (G): CA 45.100 45.100 45.397 -0.297 RESID 136 (G): H 7.610 7.610 8.315 -0.705 RESID 137 (Q): N 118.784 118.784 117.678 1.106 RESID 137 (Q): HA 4.055 4.055 4.407 -0.352 RESID 137 (Q): C 176.390 176.390 175.400 0.990 RESID 137 (Q): CA 57.640 57.640 55.896 1.744 RESID 137 (Q): CB 30.230 30.230 30.216 0.014 RESID 137 (Q): H 7.870 7.870 7.880 -0.010 RESID 138 (L): N 118.040 118.040 115.836 2.204 RESID 138 (L): HA 4.987 4.987 4.999 -0.012 RESID 138 (L): C 175.913 175.913 175.096 0.817 RESID 138 (L): CA 53.600 53.600 53.185 0.415 RESID 138 (L): CB 46.400 46.400 44.863 1.537 RESID 138 (L): H 7.356 7.356 7.181 0.175 RESID 139 (F): N 119.060 119.060 119.746 -0.686 RESID 139 (F): HA 5.310 5.310 4.829 0.481 RESID 139 (F): C 178.780 178.780 177.537 1.243 RESID 139 (F): CA 56.850 56.850 57.116 -0.266 RESID 139 (F): CB 43.460 43.460 39.796 3.664 RESID 139 (F): H 10.094 10.094 8.932 1.162 RESID 140 (V): N 109.690 109.690 114.669 -4.979 RESID 140 (V): HA 3.481 3.481 3.429 0.052 RESID 140 (V): C 172.790 172.790 175.492 -2.702 RESID 140 (V): CA 62.000 62.000 63.441 -1.442 RESID 140 (V): CB 30.550 30.550 30.920 -0.370 RESID 140 (V): H 7.470 7.470 8.049 -0.579 RESID 141 (G): N 107.060 107.060 105.273 1.787 RESID 141 (G): C 171.513 171.513 172.506 -0.993 RESID 141 (G): CA 45.430 45.430 44.504 0.926 RESID 141 (G): H 7.137 7.137 7.319 -0.182 RESID 142 (L): N 117.863 117.863 120.260 -2.397 RESID 142 (L): HA 2.975 2.975 4.198 -1.223 RESID 142 (L): C 173.640 173.640 175.128 -1.488 RESID 142 (L): CA 55.920 55.920 54.667 1.253 RESID 142 (L): CB 37.550 37.550 42.428 -4.878 RESID 142 (L): H 7.517 7.517 7.556 -0.039 RESID 143 (A): N 126.990 126.990 129.150 -2.160 RESID 143 (A): HA 4.277 4.277 4.420 -0.143 RESID 143 (A): C 175.730 175.730 176.046 -0.316 RESID 143 (A): CA 49.440 49.440 50.293 -0.853 RESID 143 (A): CB 23.310 23.310 19.245 4.064 RESID 143 (A): H 5.186 5.186 8.260 -3.074 RESID 144 (L): N 125.477 125.477 124.848 0.629 RESID 144 (L): HA 4.780 4.780 4.740 0.040 RESID 144 (L): C 174.473 174.473 175.118 -0.645 RESID 144 (L): CA 53.240 53.240 53.670 -0.430 RESID 144 (L): CB 45.300 45.300 44.993 0.307 RESID 144 (L): H 8.758 8.758 8.176 0.582 RESID 145 (D): N 118.915 118.915 119.024 -0.109 RESID 145 (D): HA 5.532 5.532 5.142 0.390 RESID 145 (D): C 176.470 176.470 175.856 0.614 RESID 145 (D): CA 52.630 52.630 53.008 -0.378 RESID 145 (D): CB 43.000 43.000 44.140 -1.140 RESID 146 (E): N 124.813 124.813 123.064 1.749 RESID 146 (E): HA 4.376 4.376 4.596 -0.220 RESID 146 (E): C 177.290 177.290 176.269 1.021 RESID 146 (E): CA 56.120 56.120 56.160 -0.041 RESID 146 (E): CB 30.150 30.150 29.427 0.723 RESID 147 (T): N 118.328 118.328 114.166 4.162 RESID 147 (T): HA 4.200 4.200 4.676 -0.476 RESID 147 (T): C 175.683 175.683 174.623 1.060 RESID 147 (T): CA 66.250 66.250 63.055 3.195 RESID 147 (T): CB 69.600 69.600 70.080 -0.480 RESID 147 (T): H 8.562 8.562 8.481 0.081 RESID 148 (N): N 115.550 115.550 118.160 -2.610 RESID 148 (N): HA 4.987 4.987 4.758 0.229 RESID 148 (N): C 175.870 175.870 175.359 0.511 RESID 148 (N): CA 53.700 53.700 54.452 -0.752 RESID 148 (N): CB 41.880 41.880 40.169 1.711 RESID 148 (N): H 9.118 9.118 8.968 0.150 RESID 149 (Q): N 117.400 117.400 119.047 -1.647 RESID 149 (Q): HA 4.843 4.843 4.295 0.548 RESID 149 (Q): C 177.780 177.780 176.266 1.514 RESID 149 (Q): CA 53.900 53.900 55.375 -1.475 RESID 149 (Q): CB 29.300 29.300 28.696 0.604 RESID 149 (Q): H 7.555 7.555 7.949 -0.394 RESID 150 (Y): N 120.674 120.674 117.586 3.088 RESID 150 (Y): HA 4.528 4.528 4.378 0.150 RESID 150 (Y): C 177.830 177.830 176.464 1.366 RESID 150 (Y): CA 58.487 58.487 58.370 0.117 RESID 150 (Y): CB 36.600 36.600 36.938 -0.338 RESID 150 (Y): H 6.983 6.983 7.815 -0.832 RESID 151 (D): N 120.810 120.810 119.367 1.443 RESID 151 (D): HA 4.515 4.515 4.682 -0.167 RESID 151 (D): C 176.400 176.400 177.102 -0.702 RESID 151 (D): CA 55.400 55.400 55.717 -0.316 RESID 151 (D): CB 39.080 39.080 41.431 -2.351 RESID 152 (L): N 118.083 118.083 114.010 4.073 RESID 152 (L): HA 4.676 4.676 4.771 -0.095 RESID 152 (L): C 178.470 178.470 178.260 0.210 RESID 152 (L): CA 54.600 54.600 55.432 -0.832 RESID 152 (L): CB 42.600 42.600 43.401 -0.801 RESID 152 (L): H 7.453 7.453 7.416 0.037 RESID 153 (S): N 116.407 116.407 117.983 -1.576 RESID 153 (S): HA 3.960 3.960 4.009 -0.049 RESID 153 (S): C 174.590 174.590 175.843 -1.253 RESID 153 (S): CA 63.400 63.400 62.077 1.323 RESID 153 (S): CB 63.100 63.100 62.629 0.471 RESID 153 (S): H 7.360 7.360 8.365 -1.005 RESID 154 (D): N 121.960 121.960 121.816 0.144 RESID 154 (D): HA 4.310 4.310 4.342 -0.032 RESID 154 (D): C 178.640 178.640 177.808 0.832 RESID 154 (D): CA 59.000 59.000 57.292 1.708 RESID 154 (D): CB 39.570 39.570 40.945 -1.375 RESID 155 (E): N 121.310 121.310 118.909 2.401 RESID 155 (E): HA 4.185 4.185 4.112 0.073 RESID 155 (E): C 179.600 179.600 178.853 0.747 RESID 155 (E): CA 59.450 59.450 58.968 0.482 RESID 155 (E): CB 29.400 29.400 29.618 -0.218 RESID 156 (R): N 121.394 121.394 120.243 1.151 RESID 156 (R): HA 4.300 4.300 4.318 -0.018 RESID 156 (R): C 177.330 177.330 178.975 -1.645 RESID 156 (R): CA 60.460 60.460 58.956 1.504 RESID 156 (R): CB 30.760 30.760 30.338 0.422 RESID 157 (I): N 118.390 118.390 121.119 -2.729 RESID 157 (I): HA 3.434 3.434 3.727 -0.293 RESID 157 (I): C 178.814 178.814 177.599 1.215 RESID 157 (I): CA 66.694 66.694 66.246 0.448 RESID 157 (I): CB 38.853 38.853 37.956 0.897 RESID 157 (I): H 8.966 8.966 8.196 0.770 RESID 158 (Q): N 120.060 120.060 118.929 1.131 RESID 158 (Q): HA 3.956 3.956 3.988 -0.032 RESID 158 (Q): C 178.843 178.843 178.512 0.331 RESID 158 (Q): CA 60.600 60.600 59.380 1.220 RESID 158 (Q): CB 28.390 28.390 28.240 0.150 RESID 158 (Q): H 8.394 8.394 7.994 0.400 RESID 159 (S): N 115.613 115.613 117.203 -1.590 RESID 159 (S): HA 4.455 4.455 4.381 0.074 RESID 159 (S): C 177.330 177.330 176.533 0.797 RESID 159 (S): CA 62.400 62.400 62.408 -0.008 RESID 159 (S): CB 63.760 63.760 63.146 0.614 RESID 159 (S): H 8.460 8.460 8.293 0.167 RESID 160 (W): N 126.820 126.820 124.701 2.119 RESID 160 (W): HA 4.465 4.465 4.090 0.375 RESID 160 (W): C 178.050 178.050 177.344 0.706 RESID 160 (W): CA 62.700 62.700 61.651 1.049 RESID 160 (W): CB 29.360 29.360 29.291 0.069 RESID 160 (W): H 9.318 9.318 8.341 0.977 RESID 161 (C): N 116.750 116.750 118.000 -1.250 RESID 161 (C): HA 3.883 3.883 3.728 0.155 RESID 161 (C): C 176.270 176.270 177.039 -0.769 RESID 161 (C): CA 65.360 65.360 64.248 1.113 RESID 161 (C): CB 27.880 27.880 26.961 0.919 RESID 161 (C): H 8.950 8.950 9.029 -0.079 RESID 162 (E): N 118.096 118.096 118.889 -0.793 RESID 162 (E): HA 3.930 3.930 4.056 -0.126 RESID 162 (E): C 178.680 178.680 177.853 0.827 RESID 162 (E): CA 59.730 59.730 58.865 0.865 RESID 162 (E): CB 29.430 29.430 29.502 -0.072 RESID 163 (Q): N 120.790 120.790 118.074 2.716 RESID 163 (Q): HA 4.177 4.177 4.130 0.047 RESID 163 (Q): C 179.690 179.690 178.012 1.678 RESID 163 (Q): CA 59.540 59.540 58.200 1.340 RESID 163 (Q): CB 29.000 29.000 28.953 0.047 RESID 163 (Q): H 8.205 8.205 7.538 0.667 RESID 164 (I): N 114.860 114.860 119.062 -4.202 RESID 164 (I): HA 4.043 4.043 3.865 0.178 RESID 164 (I): C 178.680 178.680 177.377 1.303 RESID 164 (I): CA 66.210 66.210 64.041 2.169 RESID 164 (I): CB 37.700 37.700 37.605 0.095 RESID 164 (I): H 9.005 9.005 7.985 1.020 RESID 165 (L): N 123.900 123.900 116.195 7.705 RESID 165 (L): HA 4.150 4.150 4.208 -0.058 RESID 165 (L): C 180.520 180.520 177.399 3.121 RESID 165 (L): CA 58.300 58.300 57.281 1.020 RESID 165 (L): CB 41.050 41.050 41.277 -0.227 RESID 165 (L): H 7.825 7.825 8.086 -0.261 RESID 166 (N): N 120.112 120.112 117.851 2.261 RESID 166 (N): HA 4.583 4.583 4.768 -0.185 RESID 166 (N): C 178.440 178.440 177.171 1.269 RESID 166 (N): CA 56.420 56.420 55.838 0.582 RESID 166 (N): CB 38.420 38.420 39.766 -1.346 RESID 166 (N): H 7.760 7.760 7.937 -0.177 RESID 167 (E): N 121.370 121.370 122.023 -0.653 RESID 167 (E): HA 4.103 4.103 3.979 0.124 RESID 167 (E): C 180.332 180.332 179.337 0.995 RESID 167 (E): CA 60.150 60.150 59.882 0.268 RESID 167 (E): CB 31.020 31.020 29.696 1.324 RESID 168 (M): N 118.532 118.532 117.261 1.271 RESID 168 (M): HA 4.015 4.015 4.250 -0.235 RESID 168 (M): C 176.600 176.600 178.112 -1.512 RESID 168 (M): CA 59.300 59.300 59.493 -0.193 RESID 168 (M): CB 33.400 33.400 32.757 0.643 RESID 168 (M): H 8.718 8.718 8.519 0.199 RESID 169 (A): N 121.922 121.922 122.505 -0.583 RESID 169 (A): HA 4.174 4.174 4.168 0.006 RESID 169 (A): C 179.410 179.410 179.779 -0.369 RESID 169 (A): CA 54.400 54.400 54.875 -0.475 RESID 169 (A): CB 18.410 18.410 18.434 -0.024 RESID 169 (A): H 7.448 7.448 7.936 -0.488 RESID 170 (E): N 117.300 117.300 116.601 0.699 RESID 170 (E): HA 4.095 4.095 4.079 0.016 RESID 170 (E): C 177.470 177.470 178.967 -1.497 RESID 170 (E): CA 57.950 57.950 58.838 -0.888 RESID 170 (E): CB 29.775 29.775 29.369 0.406 RESID 171 (H): N 117.944 117.944 118.745 -0.801 RESID 171 (H): HA 4.500 4.500 4.347 0.153 RESID 171 (H): C 175.120 175.120 176.772 -1.652 RESID 171 (H): CA 57.200 57.200 58.947 -1.747 RESID 171 (H): CB 30.600 30.600 30.293 0.307 RESID 171 (H): H 7.788 7.788 7.674 0.114 RESID 172 (Y): N 120.040 120.040 117.797 2.243 RESID 172 (Y): HA 4.593 4.593 4.506 0.087 RESID 172 (Y): C 174.612 174.612 175.680 -1.068 RESID 172 (Y): CA 57.980 57.980 58.455 -0.475 RESID 172 (Y): CB 38.980 38.980 38.610 0.370 RESID 172 (Y): H 7.820 7.820 8.021 -0.201 N HA C CA CB H RESID 3 (M): 1.621 0.184 -0.728 0.470 -2.639 -0.433 RESID 4 (G): 6.388 ----- -1.759 -0.715 ----- -0.042 RESID 5 (L): 2.952 1.065 1.423 0.459 2.578 0.281 RESID 6 (F): -0.516 -0.058 -1.553 -1.039 -0.355 -0.181 RESID 7 (Y): 0.188 0.022 -2.090 -0.919 0.018 -0.212 RESID 8 (G): 1.335 ----- -0.742 -0.989 ----- -1.391 RESID 9 (S): 1.434 0.207 0.801 0.360 1.879 1.150 RESID 10 (S): 8.676 0.278 0.194 1.393 0.687 2.594 RESID 11 (T): 0.667 0.477 -1.173 -2.412 -2.029 1.004 RESID 12 (C): -6.697 -0.639 0.629 4.710 -1.958 -0.279 RESID 13 (Y): 4.249 -0.234 2.954 3.951 -0.332 3.681 RESID 14 (T): 9.771 0.022 1.436 1.431 -0.560 2.811 RESID 15 (E): -0.168 -0.455 -2.066 -0.126 1.068 ----- RESID 16 (M): 1.885 -0.137 1.295 0.090 0.061 -0.148 RESID 17 (A): -0.018 -0.034 -0.847 0.043 -0.109 -0.349 RESID 18 (A): 0.149 -0.105 -0.169 -0.211 1.063 -0.696 RESID 19 (E): -1.390 -0.263 -1.092 0.299 -0.061 ----- RESID 20 (K): -0.897 0.023 0.185 0.401 0.376 ----- RESID 21 (I): 0.308 -0.291 -0.623 0.047 0.441 -0.511 RESID 22 (R): 0.265 -0.299 -0.783 -0.032 -0.804 ----- RESID 23 (D): -0.573 -0.058 -0.466 -0.409 -0.630 ----- RESID 24 (I): 1.667 0.001 0.367 -0.610 0.189 -0.315 RESID 25 (I): 4.024 -0.226 0.019 2.657 -0.760 0.413 RESID 26 (G): 3.705 ----- 1.439 -0.332 ----- 0.205 RESID 27 (P): ----- -0.346 -0.186 1.156 0.092 ----- RESID 28 (E): -1.978 0.087 -0.370 -0.860 -0.769 ----- RESID 29 (L): 9.058 -0.058 0.157 0.470 1.025 0.343 RESID 30 (V): -2.454 -0.332 -1.770 -0.486 1.921 -0.600 RESID 31 (T): 2.318 -0.188 -0.373 0.868 -0.630 -0.376 RESID 32 (L): 0.961 0.082 0.082 0.095 1.099 0.066 RESID 33 (H): -0.468 -0.409 -1.572 0.085 0.435 0.335 RESID 34 (N): 0.886 -0.716 2.090 -0.531 -0.674 0.215 RESID 35 (L): 2.532 0.090 -0.199 0.163 1.473 0.409 RESID 36 (K): 4.065 -0.102 -0.865 0.890 0.760 ----- RESID 37 (D): -3.093 -0.024 -0.523 0.230 1.126 ----- RESID 38 (D): -0.073 -0.014 -1.124 -1.535 -0.186 ----- RESID 39 (S): -2.807 -0.123 0.700 -1.306 1.051 -0.254 RESID 40 (P): ----- -0.220 -1.107 -0.179 -0.334 ----- RESID 41 (K): 1.265 -0.104 0.905 -1.242 0.363 ----- RESID 42 (L): 1.687 -0.125 -0.074 -0.119 1.189 0.062 RESID 43 (M): 2.061 -0.711 0.891 1.734 0.784 0.179 RESID 44 (E): -6.566 -0.530 -0.817 1.306 -0.445 ----- RESID 45 (Q): -3.268 0.132 -1.849 -1.506 -0.482 0.008 RESID 46 (Y): -1.518 0.276 -1.476 -0.976 3.180 -0.306 RESID 47 (D): 0.724 0.025 0.176 -0.837 0.855 ----- RESID 48 (V): 2.209 0.176 0.314 -0.921 0.211 0.200 RESID 49 (L): 3.587 0.095 -0.898 -0.373 -0.148 0.240 RESID 50 (I): 3.817 0.716 0.622 -1.229 -0.538 0.043 RESID 51 (L): -0.922 0.333 -1.304 -0.761 -2.649 0.005 RESID 52 (G): -3.438 ----- 2.335 0.000 ----- -0.085 RESID 53 (I): 3.820 0.429 -0.595 0.022 3.783 0.423 RESID 54 (P): ----- 0.477 -1.505 -0.297 -0.676 ----- RESID 55 (T): -5.549 -0.326 -1.642 -0.433 -0.018 -1.758 RESID 56 (W): 3.565 -2.172 -2.535 -0.291 -0.063 -0.412 RESID 57 (D): -5.636 0.172 -1.307 0.798 0.134 ----- RESID 58 (F): -3.866 -0.571 -0.488 1.438 -2.186 -0.360 RESID 59 (G): -2.118 ----- -0.628 1.181 ----- -0.671 RESID 60 (E): 0.683 -0.013 0.136 -0.911 -0.466 ----- RESID 61 (I): 0.461 -0.774 -0.937 0.789 -0.554 -0.213 RESID 62 (Q): 0.013 -0.223 0.196 1.890 -2.612 -3.190 RESID 63 (E): -1.237 -0.212 0.126 1.769 0.897 ----- RESID 64 (D): -0.582 0.202 1.933 0.980 0.771 ----- RESID 65 (W): 0.205 -0.200 0.873 0.159 -0.193 -0.724 RESID 66 (E): 1.821 -0.049 -0.365 0.511 -0.415 ----- RESID 67 (A): -0.846 0.010 0.362 -0.139 -0.070 -0.486 RESID 68 (V): -4.269 0.297 -0.469 -2.791 -0.074 -0.353 RESID 69 (W): 3.450 -0.084 1.470 -1.087 2.061 -0.869 RESID 70 (D): -3.897 0.075 -0.294 -1.314 -1.106 ----- RESID 71 (Q): 0.677 0.061 0.110 -0.711 0.249 0.289 RESID 72 (L): -2.308 -0.124 0.412 -0.105 0.182 -0.306 RESID 73 (D): -2.569 -0.224 -0.067 0.779 -0.981 ----- RESID 74 (D): -2.662 0.127 -0.702 -0.647 0.158 ----- RESID 75 (L): -0.858 -0.071 1.113 -0.121 0.740 -0.351 RESID 76 (N): 5.431 0.041 0.191 -0.398 -1.165 1.212 RESID 77 (L): 0.153 -0.175 -1.327 -1.553 0.716 0.374 RESID 78 (E): -0.799 -0.454 0.874 1.027 0.247 ----- RESID 79 (G): -0.413 ----- -0.084 0.171 ----- -0.470 RESID 80 (K): -0.731 -0.058 -0.602 0.360 -0.469 ----- RESID 81 (I): 1.556 0.100 -0.804 -1.169 -0.397 -0.330 RESID 82 (V): 2.573 0.148 -1.629 0.184 -0.135 0.095 RESID 83 (A): 1.377 0.034 -0.748 -0.242 2.443 0.402 RESID 84 (L): -2.453 -0.127 -1.109 -0.489 1.589 1.208 RESID 85 (Y): -2.863 -0.335 -1.453 0.945 1.554 0.425 RESID 86 (G): 2.242 ----- -1.180 -0.479 ----- 0.380 RESID 87 (L): 4.829 0.082 1.888 0.778 0.069 -1.246 RESID 88 (G): 1.688 ----- 1.298 0.592 ----- -0.292 RESID 89 (D): 3.572 0.197 0.308 -0.242 -0.974 ----- RESID 90 (Q): 3.047 -0.548 -2.202 1.505 -0.226 0.156 RESID 91 (L): -1.421 0.365 1.335 0.166 -0.361 -1.431 RESID 92 (G): 4.905 ----- 0.976 0.140 ----- 1.066 RESID 93 (Y): 1.027 0.795 0.786 -0.461 -0.372 0.233 RESID 94 (G): 4.094 ----- 2.402 4.417 ----- -0.682 RESID 95 (E): 1.769 -0.367 -3.430 -0.514 -1.801 ----- RESID 96 (W): 0.364 1.002 2.658 0.996 0.780 0.283 RESID 97 (F): 7.802 0.970 -2.809 -2.341 0.505 -0.788 RESID 98 (L): -8.849 -0.195 1.929 -0.130 -0.543 -1.027 RESID 99 (D): 1.974 -0.342 1.700 1.460 -0.897 ----- RESID 100 (A): -3.330 -0.199 -0.708 -0.002 1.264 0.896 RESID 101 (L): -1.825 -0.278 0.144 -0.114 0.862 -0.919 RESID 102 (G): -2.647 ----- -0.611 0.741 ----- -0.543 RESID 103 (M): -1.181 0.034 1.047 0.109 0.701 0.524 RESID 104 (L): 3.657 0.518 -1.181 0.068 0.010 -0.300 RESID 105 (H): -0.150 -0.231 0.119 0.345 -1.160 -0.259 RESID 106 (D): 0.719 -0.199 0.753 1.258 -0.652 ----- RESID 107 (K): 2.449 0.060 -1.280 -0.627 -0.022 ----- RESID 108 (L): -2.111 -0.067 0.528 -0.729 0.752 -0.626 RESID 109 (S): 1.495 0.060 -1.084 1.215 -0.033 -0.280 RESID 110 (T): -6.512 0.377 0.654 -2.276 -0.119 -0.508 RESID 111 (K): 0.375 0.181 0.354 0.074 -1.067 ----- RESID 112 (G): -0.155 ----- 2.004 1.326 ----- 0.780 RESID 113 (V): -3.104 -0.133 -0.303 -1.027 -0.181 -0.099 RESID 114 (K): 4.059 0.113 0.607 0.244 -1.610 ----- RESID 115 (F): 3.634 0.011 1.288 1.863 -0.854 0.021 RESID 116 (V): 0.524 0.124 -0.614 -0.402 -0.346 0.409 RESID 117 (G): 0.482 ----- 1.398 2.218 ----- 1.162 RESID 118 (Y): 0.304 0.171 1.351 -1.367 -2.868 1.143 RESID 119 (W): 3.011 0.879 -1.220 -0.446 3.263 -0.296 RESID 120 (P): ----- 0.108 ----- 0.854 -0.376 ----- RESID 121 (T): -2.352 0.653 0.747 -1.326 1.274 -1.037 RESID 122 (E): 2.016 0.211 -0.033 0.570 -0.095 ----- RESID 123 (G): 1.349 ----- -0.897 -0.026 ----- 0.441 RESID 124 (Y): -1.759 0.744 0.108 -2.572 0.828 0.051 RESID 125 (E): 4.058 0.076 -2.599 -0.498 -0.322 ----- RESID 126 (F): -0.200 0.044 -1.059 -1.976 0.537 -0.285 RESID 127 (T): -5.019 1.137 0.497 -1.949 2.667 0.732 RESID 128 (S): 2.490 0.106 1.172 -0.574 1.266 -0.680 RESID 129 (P): ----- 0.095 ----- -1.323 -0.126 ----- RESID 130 (K): 1.345 -0.079 ----- 3.003 -0.459 ----- RESID 131 (P): ----- -0.006 -1.106 2.463 1.010 ----- RESID 132 (V): -3.733 0.402 0.330 -0.291 -0.983 -0.870 RESID 133 (I): 3.071 -0.136 0.257 1.464 2.092 0.088 RESID 134 (A): -1.283 0.041 1.101 -1.509 -0.399 0.029 RESID 135 (D): -5.421 -0.418 -0.253 1.865 -1.519 ----- RESID 136 (G): -3.781 ----- -0.004 -0.297 ----- -0.705 RESID 137 (Q): 1.106 -0.352 0.990 1.744 0.014 -0.010 RESID 138 (L): 2.204 -0.012 0.817 0.415 1.537 0.175 RESID 139 (F): -0.686 0.481 1.243 -0.266 3.664 1.162 RESID 140 (V): -4.979 0.052 -2.702 -1.442 -0.370 -0.579 RESID 141 (G): 1.787 ----- -0.993 0.926 ----- -0.182 RESID 142 (L): -2.397 -1.223 -1.488 1.253 -4.878 -0.039 RESID 143 (A): -2.160 -0.143 -0.316 -0.853 4.064 -3.074 RESID 144 (L): 0.629 0.040 -0.645 -0.430 0.307 0.582 RESID 145 (D): -0.109 0.390 0.614 -0.378 -1.140 ----- RESID 146 (E): 1.749 -0.220 1.021 -0.041 0.723 ----- RESID 147 (T): 4.162 -0.476 1.060 3.195 -0.480 0.081 RESID 148 (N): -2.610 0.229 0.511 -0.752 1.711 0.150 RESID 149 (Q): -1.647 0.548 1.514 -1.475 0.604 -0.394 RESID 150 (Y): 3.088 0.150 1.366 0.117 -0.338 -0.832 RESID 151 (D): 1.443 -0.167 -0.702 -0.316 -2.351 ----- RESID 152 (L): 4.073 -0.095 0.210 -0.832 -0.801 0.037 RESID 153 (S): -1.576 -0.049 -1.253 1.323 0.471 -1.005 RESID 154 (D): 0.144 -0.032 0.832 1.708 -1.375 ----- RESID 155 (E): 2.401 0.073 0.747 0.482 -0.218 ----- RESID 156 (R): 1.151 -0.018 -1.645 1.504 0.422 ----- RESID 157 (I): -2.729 -0.293 1.215 0.448 0.897 0.770 RESID 158 (Q): 1.131 -0.032 0.331 1.220 0.150 0.400 RESID 159 (S): -1.590 0.074 0.797 -0.008 0.614 0.167 RESID 160 (W): 2.119 0.375 0.706 1.049 0.069 0.977 RESID 161 (C): -1.250 0.155 -0.769 1.113 0.919 -0.079 RESID 162 (E): -0.793 -0.126 0.827 0.865 -0.072 ----- RESID 163 (Q): 2.716 0.047 1.678 1.340 0.047 0.667 RESID 164 (I): -4.202 0.178 1.303 2.169 0.095 1.020 RESID 165 (L): 7.705 -0.058 3.121 1.020 -0.227 -0.261 RESID 166 (N): 2.261 -0.185 1.269 0.582 -1.346 -0.177 RESID 167 (E): -0.653 0.124 0.995 0.268 1.324 ----- RESID 168 (M): 1.271 -0.235 -1.512 -0.193 0.643 0.199 RESID 169 (A): -0.583 0.006 -0.369 -0.475 -0.024 -0.488 RESID 170 (E): 0.699 0.016 -1.497 -0.888 0.406 ----- RESID 171 (H): -0.801 0.153 -1.652 -1.747 0.307 0.114 RESID 172 (Y): 2.243 0.087 -1.068 -0.475 0.370 -0.201 DATA CS_STAT_INFO N RMS: 3.090 ppm Count: 165 Average Difference: -0.400 +/- 3.074 ppm DATA CS_STAT_INFO HA RMS: 0.472 ppm Count: 186 Average Difference: -0.018 +/- 0.473 ppm DATA CS_STAT_INFO C RMS: 1.211 ppm Count: 168 Average Difference: 0.044 +/- 1.213 ppm DATA CS_STAT_INFO CA RMS: 1.231 ppm Count: 171 Average Difference: -0.126 +/- 1.228 ppm DATA CS_STAT_INFO CB RMS: 1.259 ppm Count: 155 Average Difference: -0.101 +/- 1.259 ppm DATA CS_STAT_INFO HN RMS: 0.857 ppm Count: 123 Average Difference: 0.021 +/- 0.861 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (N): N 123.320 123.320 119.977 3.343 RESID 2 (N): HA 5.208 5.208 5.112 0.096 RESID 2 (N): C 174.590 174.590 174.326 0.264 RESID 2 (N): CA 53.000 53.000 52.771 0.229 RESID 2 (N): CB 39.970 39.970 40.383 -0.413 RESID 2 (N): H 9.428 9.428 8.341 1.087 RESID 3 (M): N 120.920 120.920 119.041 1.879 RESID 3 (M): HA 5.530 5.530 5.288 0.242 RESID 3 (M): C 174.400 174.400 175.028 -0.628 RESID 3 (M): CA 54.643 54.643 54.250 0.393 RESID 3 (M): CB 34.637 34.637 37.458 -2.821 RESID 3 (M): H 8.751 8.751 9.208 -0.457 RESID 4 (G): N 115.542 115.542 109.295 6.247 RESID 4 (G): C 170.413 170.413 172.230 -1.817 RESID 4 (G): CA 43.102 43.102 43.802 -0.700 RESID 4 (G): H 8.927 8.927 8.862 0.065 RESID 5 (L): N 131.030 131.030 128.154 2.876 RESID 5 (L): HA 6.402 6.402 5.333 1.069 RESID 5 (L): C 175.952 175.952 174.553 1.399 RESID 5 (L): CA 53.450 53.450 53.074 0.376 RESID 5 (L): CB 44.592 44.592 42.007 2.585 RESID 5 (L): H 8.928 8.928 8.661 0.267 RESID 6 (F): N 125.790 125.790 126.195 -0.405 RESID 6 (F): HA 5.740 5.740 5.777 -0.037 RESID 6 (F): C 174.300 174.300 175.792 -1.492 RESID 6 (F): CA 55.320 55.320 56.297 -0.977 RESID 6 (F): CB 41.230 41.230 41.660 -0.430 RESID 6 (F): H 9.237 9.237 9.485 -0.248 RESID 7 (Y): N 117.289 117.289 117.283 0.006 RESID 7 (Y): HA 5.965 5.965 5.945 0.020 RESID 7 (Y): C 171.262 171.262 173.308 -2.046 RESID 7 (Y): CA 55.400 55.400 56.211 -0.810 RESID 7 (Y): CB 41.240 41.240 41.297 -0.057 RESID 7 (Y): H 8.125 8.125 8.438 -0.313 RESID 8 (G): N 107.420 107.420 106.548 0.872 RESID 8 (G): C 172.000 172.000 172.312 -0.312 RESID 8 (G): CA 43.944 43.944 44.328 -0.384 RESID 8 (G): H 7.031 7.031 8.494 -1.463 RESID 9 (S): N 118.150 118.150 117.678 0.472 RESID 9 (S): HA 5.200 5.200 5.207 -0.007 RESID 9 (S): C 175.000 175.000 174.513 0.487 RESID 9 (S): CA 57.570 57.570 57.603 -0.033 RESID 9 (S): CB 66.700 66.700 66.299 0.401 RESID 9 (S): H 9.604 9.604 8.418 1.186 RESID 10 (S): N 131.193 131.193 120.180 11.013 RESID 10 (S): HA 4.775 4.775 4.463 0.312 RESID 10 (S): C 175.730 175.730 175.189 0.541 RESID 10 (S): CA 61.750 61.750 60.504 1.246 RESID 10 (S): CB 64.400 64.400 63.608 0.792 RESID 10 (S): H 11.636 11.636 9.113 2.523 RESID 11 (T): N 115.848 115.848 114.948 0.900 RESID 11 (T): HA 4.770 4.770 4.396 0.374 RESID 11 (T): C 173.700 173.700 174.750 -1.050 RESID 11 (T): CA 60.700 60.700 62.357 -1.657 RESID 11 (T): CB 67.430 67.430 69.956 -2.526 RESID 11 (T): H 9.550 9.550 8.604 0.946 RESID 12 (C): N 109.780 109.780 115.720 -5.940 RESID 12 (C): HA 4.070 4.070 4.692 -0.622 RESID 12 (C): C 176.220 176.220 174.992 1.228 RESID 12 (C): CA 63.600 63.600 58.454 5.146 RESID 12 (C): CB 26.400 26.400 27.241 -0.841 RESID 12 (C): H 7.437 7.437 8.061 -0.624 RESID 13 (Y): N 127.830 127.830 122.557 5.273 RESID 13 (Y): HA 4.103 4.103 4.278 -0.175 RESID 13 (Y): C 180.880 180.880 177.910 2.970 RESID 13 (Y): CA 65.100 65.100 63.028 2.072 RESID 13 (Y): CB 36.835 36.835 37.822 -0.987 RESID 13 (Y): H 10.886 10.886 7.222 3.664 RESID 14 (T): N 124.428 124.428 113.248 11.180 RESID 14 (T): HA 4.160 4.160 4.123 0.037 RESID 14 (T): C 177.760 177.760 176.071 1.689 RESID 14 (T): CA 67.823 67.823 67.486 0.337 RESID 14 (T): CB 68.040 68.040 68.200 -0.160 RESID 14 (T): H 11.405 11.405 8.757 2.648 RESID 15 (E): N 123.050 123.050 122.897 0.153 RESID 15 (E): HA 2.890 2.890 3.141 -0.251 RESID 15 (E): C 176.392 176.392 177.966 -1.574 RESID 15 (E): CA 59.200 59.200 59.445 -0.245 RESID 15 (E): CB 30.450 30.450 29.364 1.086 RESID 16 (M): N 120.173 120.173 118.436 1.737 RESID 16 (M): HA 4.050 4.050 4.135 -0.085 RESID 16 (M): C 179.940 179.940 178.754 1.186 RESID 16 (M): CA 59.240 59.240 59.226 0.014 RESID 16 (M): CB 32.970 32.970 32.856 0.114 RESID 16 (M): H 8.469 8.469 8.364 0.105 RESID 17 (A): N 121.930 121.930 121.660 0.270 RESID 17 (A): HA 3.836 3.836 3.867 -0.031 RESID 17 (A): C 177.900 177.900 178.759 -0.859 RESID 17 (A): CA 55.200 55.200 55.141 0.059 RESID 17 (A): CB 18.000 18.000 18.129 -0.129 RESID 17 (A): H 7.880 7.880 8.378 -0.498 RESID 18 (A): N 121.477 121.477 121.489 -0.012 RESID 18 (A): HA 3.737 3.737 3.862 -0.125 RESID 18 (A): C 179.380 179.380 179.600 -0.220 RESID 18 (A): CA 55.000 55.000 55.184 -0.184 RESID 18 (A): CB 18.830 18.830 17.837 0.993 RESID 18 (A): H 7.374 7.374 8.108 -0.734 RESID 19 (E): N 116.650 116.650 118.064 -1.414 RESID 19 (E): HA 3.616 3.616 3.849 -0.233 RESID 19 (E): C 178.479 178.479 179.302 -0.823 RESID 19 (E): CA 59.730 59.730 59.540 0.190 RESID 19 (E): CB 29.300 29.300 29.380 -0.080 RESID 20 (K): N 119.470 119.470 119.900 -0.430 RESID 20 (K): HA 4.050 4.050 4.025 0.025 RESID 20 (K): C 179.116 179.116 179.053 0.063 RESID 20 (K): CA 59.830 59.830 59.447 0.383 RESID 20 (K): CB 32.850 32.850 32.436 0.414 RESID 21 (I): N 121.030 121.030 120.782 0.248 RESID 21 (I): HA 3.390 3.390 3.675 -0.285 RESID 21 (I): C 177.580 177.580 178.217 -0.637 RESID 21 (I): CA 65.820 65.820 65.781 0.039 RESID 21 (I): CB 38.348 38.348 37.918 0.430 RESID 21 (I): H 8.100 8.100 8.618 -0.518 RESID 22 (R): N 119.720 119.720 119.462 0.258 RESID 22 (R): HA 3.555 3.555 3.858 -0.303 RESID 22 (R): C 177.320 177.320 178.099 -0.779 RESID 22 (R): CA 59.720 59.720 59.736 -0.016 RESID 22 (R): CB 28.932 28.932 29.759 -0.827 RESID 23 (D): N 118.730 118.730 119.416 -0.686 RESID 23 (D): HA 4.363 4.363 4.417 -0.054 RESID 23 (D): C 178.330 178.330 178.802 -0.472 RESID 23 (D): CA 56.950 56.950 57.358 -0.408 RESID 23 (D): CB 40.240 40.240 40.867 -0.627 RESID 24 (I): N 121.090 121.090 119.451 1.639 RESID 24 (I): HA 3.796 3.796 3.783 0.013 RESID 24 (I): C 178.250 178.250 177.896 0.354 RESID 24 (I): CA 64.150 64.150 64.770 -0.620 RESID 24 (I): CB 38.480 38.480 38.289 0.191 RESID 24 (I): H 7.910 7.910 8.223 -0.313 RESID 25 (I): N 121.406 121.406 117.323 4.083 RESID 25 (I): HA 3.646 3.646 3.873 -0.227 RESID 25 (I): C 176.800 176.800 176.759 0.041 RESID 25 (I): CA 65.700 65.700 63.021 2.679 RESID 25 (I): CB 38.190 38.190 38.968 -0.778 RESID 25 (I): H 8.476 8.476 8.061 0.415 RESID 26 (G): N 108.900 108.900 105.220 3.680 RESID 26 (G): C 173.710 173.710 172.264 1.446 RESID 26 (G): CA 44.330 44.330 44.674 -0.344 RESID 26 (G): H 8.016 8.016 7.830 0.186 RESID 27 (P): HA 4.338 4.338 4.706 -0.368 RESID 27 (P): C 177.200 177.200 177.147 0.053 RESID 27 (P): CA 64.686 64.686 63.508 1.178 RESID 27 (P): CB 32.200 32.200 32.026 0.174 RESID 28 (E): N 116.295 116.295 118.219 -1.924 RESID 28 (E): HA 4.270 4.270 4.199 0.071 RESID 28 (E): C 176.980 176.980 177.170 -0.190 RESID 28 (E): CA 57.740 57.740 58.459 -0.719 RESID 28 (E): CB 28.670 28.670 29.549 -0.878 RESID 29 (L): N 120.250 120.250 111.361 8.889 RESID 29 (L): HA 4.636 4.636 4.691 -0.055 RESID 29 (L): C 175.770 175.770 175.688 0.082 RESID 29 (L): CA 55.800 55.800 55.407 0.393 RESID 29 (L): CB 45.100 45.100 44.023 1.077 RESID 29 (L): H 7.940 7.940 7.602 0.338 RESID 30 (V): N 118.693 118.693 121.141 -2.448 RESID 30 (V): HA 4.648 4.648 4.948 -0.300 RESID 30 (V): C 174.347 174.347 176.088 -1.741 RESID 30 (V): CA 60.868 60.868 61.434 -0.566 RESID 30 (V): CB 34.580 34.580 32.489 2.091 RESID 30 (V): H 7.434 7.434 8.053 -0.619 RESID 31 (T): N 123.800 123.800 121.953 1.847 RESID 31 (T): HA 4.362 4.362 4.533 -0.171 RESID 31 (T): C 172.964 172.964 173.294 -0.330 RESID 31 (T): CA 61.720 61.720 60.795 0.924 RESID 31 (T): CB 70.485 70.485 71.004 -0.519 RESID 31 (T): H 7.844 7.844 8.299 -0.455 RESID 32 (L): N 127.800 127.800 126.792 1.008 RESID 32 (L): HA 4.684 4.684 4.559 0.125 RESID 32 (L): C 176.600 176.600 176.433 0.167 RESID 32 (L): CA 55.155 55.155 54.991 0.164 RESID 32 (L): CB 43.850 43.850 42.723 1.127 RESID 32 (L): H 8.660 8.660 8.581 0.079 RESID 33 (H): N 119.670 119.670 119.930 -0.260 RESID 33 (H): HA 4.400 4.400 4.812 -0.412 RESID 33 (H): C 171.667 171.667 173.295 -1.628 RESID 33 (H): CA 55.200 55.200 54.985 0.215 RESID 33 (H): CB 32.200 32.200 31.510 0.690 RESID 33 (H): H 9.060 9.060 8.724 0.336 RESID 34 (N): N 124.068 124.068 123.176 0.892 RESID 34 (N): HA 3.434 3.434 4.142 -0.708 RESID 34 (N): C 178.000 178.000 175.947 2.053 RESID 34 (N): CA 51.429 51.429 51.912 -0.483 RESID 34 (N): CB 38.560 38.560 39.168 -0.608 RESID 34 (N): H 8.780 8.780 8.458 0.322 RESID 35 (L): N 129.040 129.040 126.499 2.541 RESID 35 (L): HA 4.315 4.315 4.193 0.122 RESID 35 (L): C 177.700 177.700 177.827 -0.127 RESID 35 (L): CA 56.480 56.480 56.364 0.116 RESID 35 (L): CB 42.300 42.300 40.786 1.514 RESID 35 (L): H 8.821 8.821 8.468 0.353 RESID 36 (K): N 121.043 121.043 116.556 4.487 RESID 36 (K): HA 3.880 3.880 4.074 -0.194 RESID 36 (K): C 176.230 176.230 176.961 -0.731 RESID 36 (K): CA 59.420 59.420 58.396 1.024 RESID 36 (K): CB 33.270 33.270 32.552 0.718 RESID 37 (D): N 114.965 114.965 118.103 -3.138 RESID 37 (D): HA 4.777 4.777 4.789 -0.012 RESID 37 (D): C 175.440 175.440 175.931 -0.491 RESID 37 (D): CA 54.711 54.711 54.530 0.181 RESID 37 (D): CB 44.700 44.700 43.519 1.181 RESID 38 (D): N 121.650 121.650 121.713 -0.063 RESID 38 (D): HA 4.870 4.870 4.869 0.001 RESID 38 (D): C 174.852 174.852 176.001 -1.149 RESID 38 (D): CA 53.080 53.080 54.670 -1.590 RESID 38 (D): CB 42.110 42.110 42.280 -0.170 RESID 39 (S): N 115.207 115.207 118.000 -2.793 RESID 39 (S): HA 4.585 4.585 4.701 -0.116 RESID 39 (S): C 175.040 175.040 174.319 0.721 RESID 39 (S): CA 54.960 54.960 56.352 -1.392 RESID 39 (S): CB 64.720 64.720 63.617 1.103 RESID 39 (S): H 8.351 8.351 8.597 -0.246 RESID 40 (P): HA 4.005 4.005 4.330 -0.325 RESID 40 (P): C 176.730 176.730 177.793 -1.063 RESID 40 (P): CA 63.900 63.900 63.984 -0.084 RESID 40 (P): CB 31.400 31.400 31.768 -0.368 RESID 41 (K): N 121.150 121.150 119.933 1.217 RESID 41 (K): HA 3.912 3.912 4.016 -0.104 RESID 41 (K): C 179.600 179.600 178.451 1.149 RESID 41 (K): CA 58.200 58.200 59.351 -1.151 RESID 41 (K): CB 32.000 32.000 31.714 0.286 RESID 42 (L): N 118.103 118.103 116.617 1.486 RESID 42 (L): HA 4.037 4.037 4.246 -0.209 RESID 42 (L): C 178.760 178.760 178.826 -0.066 RESID 42 (L): CA 57.180 57.180 56.971 0.209 RESID 42 (L): CB 41.973 41.973 40.702 1.271 RESID 42 (L): H 7.600 7.600 7.507 0.093 RESID 43 (M): N 118.917 118.917 118.296 0.621 RESID 43 (M): HA 3.750 3.750 4.247 -0.497 RESID 43 (M): C 177.680 177.680 176.759 0.921 RESID 43 (M): CA 59.730 59.730 58.080 1.650 RESID 43 (M): CB 32.700 32.700 32.070 0.630 RESID 43 (M): H 8.202 8.202 7.957 0.245 RESID 44 (E): N 110.924 110.924 116.418 -5.494 RESID 44 (E): HA 3.740 3.740 4.247 -0.507 RESID 44 (E): C 178.130 178.130 178.870 -0.740 RESID 44 (E): CA 59.400 59.400 58.390 1.010 RESID 44 (E): CB 29.550 29.550 29.986 -0.436 RESID 45 (Q): N 115.756 115.756 118.393 -2.637 RESID 45 (Q): HA 4.183 4.183 4.036 0.147 RESID 45 (Q): C 175.414 175.414 177.214 -1.800 RESID 45 (Q): CA 56.180 56.180 57.465 -1.286 RESID 45 (Q): CB 28.600 28.600 29.138 -0.538 RESID 45 (Q): H 7.516 7.516 7.490 0.026 RESID 46 (Y): N 117.860 117.860 118.864 -1.004 RESID 46 (Y): HA 4.663 4.663 4.349 0.314 RESID 46 (Y): C 175.500 175.500 176.844 -1.344 RESID 46 (Y): CA 58.486 58.486 59.426 -0.940 RESID 46 (Y): CB 41.470 41.470 38.380 3.091 RESID 46 (Y): H 6.996 6.996 7.178 -0.182 RESID 47 (D): N 121.683 121.683 122.325 -0.642 RESID 47 (D): HA 4.700 4.700 4.660 0.040 RESID 47 (D): C 175.610 175.610 175.020 0.590 RESID 47 (D): CA 56.700 56.700 55.743 0.957 RESID 47 (D): CB 43.000 43.000 41.695 1.305 RESID 48 (V): N 118.628 118.628 115.663 2.965 RESID 48 (V): HA 5.034 5.034 4.737 0.297 RESID 48 (V): C 174.190 174.190 173.922 0.268 RESID 48 (V): CA 60.190 60.190 60.911 -0.721 RESID 48 (V): CB 36.100 36.100 35.966 0.134 RESID 48 (V): H 7.628 7.628 7.371 0.257 RESID 49 (L): N 128.190 128.190 123.220 4.970 RESID 49 (L): HA 5.603 5.603 5.398 0.205 RESID 49 (L): C 174.880 174.880 175.483 -0.603 RESID 49 (L): CA 52.240 52.240 53.817 -1.577 RESID 49 (L): CB 45.340 45.340 46.155 -0.815 RESID 49 (L): H 9.407 9.407 8.945 0.462 RESID 50 (I): N 124.550 124.550 120.941 3.609 RESID 50 (I): HA 5.700 5.700 5.077 0.623 RESID 50 (I): C 175.300 175.300 174.569 0.731 RESID 50 (I): CA 59.864 59.864 60.885 -1.021 RESID 50 (I): CB 40.250 40.250 41.151 -0.901 RESID 50 (I): H 9.238 9.238 9.205 0.033 RESID 51 (L): N 127.460 127.460 128.403 -0.943 RESID 51 (L): HA 6.185 6.185 5.867 0.318 RESID 51 (L): C 174.544 174.544 175.933 -1.389 RESID 51 (L): CA 52.820 52.820 53.572 -0.752 RESID 51 (L): CB 43.637 43.637 45.974 -2.337 RESID 51 (L): H 9.228 9.228 9.168 0.060 RESID 52 (G): N 107.760 107.760 111.559 -3.799 RESID 52 (G): C 174.710 174.710 172.439 2.271 RESID 52 (G): CA 43.870 43.870 43.720 0.150 RESID 52 (G): H 8.860 8.860 9.187 -0.327 RESID 53 (I): N 123.890 123.890 120.268 3.622 RESID 53 (I): HA 5.270 5.270 4.876 0.394 RESID 53 (I): C 172.630 172.630 173.195 -0.565 RESID 53 (I): CA 56.680 56.680 56.689 -0.009 RESID 53 (I): CB 44.160 44.160 40.347 3.813 RESID 53 (I): H 8.458 8.458 8.256 0.202 RESID 54 (P): HA 5.388 5.388 4.979 0.409 RESID 54 (P): C 175.000 175.000 176.506 -1.506 RESID 54 (P): CA 61.600 61.600 61.741 -0.141 RESID 54 (P): CB 32.300 32.300 33.357 -1.057 RESID 55 (T): N 112.754 112.754 117.901 -5.147 RESID 55 (T): HA 4.452 4.452 4.679 -0.227 RESID 55 (T): C 172.480 172.480 173.960 -1.480 RESID 55 (T): CA 62.350 62.350 63.178 -0.828 RESID 55 (T): CB 70.230 70.230 69.749 0.481 RESID 55 (T): H 6.523 6.523 8.223 -1.700 RESID 56 (W): N 130.044 130.044 125.963 4.081 RESID 56 (W): HA 2.715 2.715 4.680 -1.965 RESID 56 (W): C 172.890 172.890 175.172 -2.282 RESID 56 (W): CA 56.650 56.650 56.551 0.099 RESID 56 (W): CB 33.000 33.000 31.964 1.036 RESID 56 (W): H 8.450 8.450 8.795 -0.345 RESID 57 (D): N 115.275 115.275 120.290 -5.015 RESID 57 (D): HA 4.352 4.352 4.139 0.213 RESID 57 (D): C 173.660 173.660 175.053 -1.393 RESID 57 (D): CA 56.230 56.230 55.277 0.953 RESID 57 (D): CB 40.170 40.170 40.042 0.128 RESID 58 (F): N 112.840 112.840 115.142 -2.302 RESID 58 (F): HA 3.324 3.324 3.863 -0.539 RESID 58 (F): C 175.730 175.730 176.073 -0.343 RESID 58 (F): CA 58.823 58.823 57.948 0.875 RESID 58 (F): CB 34.754 34.754 37.145 -2.391 RESID 58 (F): H 7.640 7.640 7.462 0.178 RESID 59 (G): N 104.940 104.940 106.003 -1.063 RESID 59 (G): C 173.750 173.750 174.951 -1.201 RESID 59 (G): CA 46.290 46.290 45.537 0.753 RESID 59 (G): H 8.024 8.024 8.753 -0.729 RESID 60 (E): N 120.045 120.045 119.378 0.667 RESID 60 (E): HA 4.413 4.413 4.514 -0.101 RESID 60 (E): C 176.050 176.050 176.014 0.036 RESID 60 (E): CA 54.620 54.620 55.382 -0.762 RESID 60 (E): CB 30.610 30.610 31.055 -0.445 RESID 61 (I): N 120.790 120.790 120.559 0.231 RESID 61 (I): HA 3.467 3.467 4.139 -0.672 RESID 61 (I): C 175.130 175.130 176.031 -0.901 RESID 61 (I): CA 61.547 61.547 61.036 0.511 RESID 61 (I): CB 38.850 38.850 39.122 -0.272 RESID 61 (I): H 8.200 8.200 8.429 -0.229 RESID 62 (Q): N 124.520 124.520 122.702 1.818 RESID 62 (Q): HA 3.956 3.956 4.125 -0.169 RESID 62 (Q): C 177.160 177.160 177.174 -0.014 RESID 62 (Q): CA 57.610 57.610 56.792 0.818 RESID 62 (Q): CB 27.650 27.650 30.029 -2.379 RESID 62 (Q): H 5.667 5.667 8.637 -2.970 RESID 63 (E): N 124.570 124.570 125.628 -1.058 RESID 63 (E): HA 3.986 3.986 4.258 -0.272 RESID 63 (E): C 177.300 177.300 177.696 -0.396 RESID 63 (E): CA 60.720 60.720 58.895 1.825 RESID 63 (E): CB 30.120 30.120 29.341 0.779 RESID 64 (D): N 119.060 119.060 118.970 0.090 RESID 64 (D): HA 4.620 4.620 4.517 0.103 RESID 64 (D): C 179.180 179.180 177.415 1.765 RESID 64 (D): CA 57.950 57.950 56.649 1.301 RESID 64 (D): CB 40.950 40.950 40.498 0.452 RESID 65 (W): N 121.070 121.070 121.588 -0.518 RESID 65 (W): HA 4.340 4.340 4.526 -0.186 RESID 65 (W): C 178.970 178.970 178.262 0.708 RESID 65 (W): CA 60.820 60.820 60.536 0.284 RESID 65 (W): CB 30.400 30.400 30.240 0.160 RESID 65 (W): H 7.350 7.350 7.903 -0.553 RESID 66 (E): N 120.900 120.900 118.497 2.403 RESID 66 (E): HA 3.840 3.840 3.866 -0.026 RESID 66 (E): C 178.750 178.750 179.115 -0.365 RESID 66 (E): CA 60.000 60.000 59.465 0.535 RESID 66 (E): CB 28.860 28.860 29.250 -0.390 RESID 67 (A): N 119.130 119.130 119.707 -0.577 RESID 67 (A): HA 4.253 4.253 4.248 0.005 RESID 67 (A): C 179.410 179.410 179.005 0.405 RESID 67 (A): CA 54.580 54.580 54.629 -0.049 RESID 67 (A): CB 18.810 18.810 18.881 -0.071 RESID 67 (A): H 7.640 7.640 7.746 -0.106 RESID 68 (V): N 106.845 106.845 110.908 -4.063 RESID 68 (V): HA 4.810 4.810 4.532 0.278 RESID 68 (V): C 176.750 176.750 177.227 -0.477 RESID 68 (V): CA 59.610 59.610 62.303 -2.693 RESID 68 (V): CB 32.620 32.620 32.709 -0.089 RESID 68 (V): H 7.219 7.219 7.582 -0.362 RESID 69 (W): N 127.630 127.630 124.235 3.395 RESID 69 (W): HA 4.238 4.238 4.289 -0.051 RESID 69 (W): C 178.670 178.670 177.132 1.538 RESID 69 (W): CA 61.220 61.220 62.569 -1.349 RESID 69 (W): CB 31.630 31.630 29.900 1.730 RESID 69 (W): H 7.832 7.832 8.635 -0.803 RESID 70 (D): N 114.544 114.544 118.300 -3.756 RESID 70 (D): HA 4.522 4.522 4.445 0.077 RESID 70 (D): C 178.670 178.670 178.999 -0.329 RESID 70 (D): CA 56.000 56.000 57.271 -1.271 RESID 70 (D): CB 39.850 39.850 40.969 -1.119 RESID 71 (Q): N 120.040 120.040 119.363 0.677 RESID 71 (Q): HA 4.184 4.184 4.120 0.063 RESID 71 (Q): C 178.910 178.910 178.834 0.076 RESID 71 (Q): CA 57.610 57.610 58.364 -0.754 RESID 71 (Q): CB 29.100 29.100 28.845 0.255 RESID 71 (Q): H 7.995 7.995 7.723 0.272 RESID 72 (L): N 117.400 117.400 118.131 -0.731 RESID 72 (L): HA 3.813 3.813 3.980 -0.167 RESID 72 (L): C 178.650 178.650 178.059 0.591 RESID 72 (L): CA 57.200 57.200 57.027 0.173 RESID 72 (L): CB 41.410 41.410 41.426 -0.016 RESID 72 (L): H 7.450 7.450 7.619 -0.169 RESID 73 (D): N 115.750 115.750 117.484 -1.734 RESID 73 (D): HA 4.168 4.168 4.425 -0.257 RESID 73 (D): C 177.560 177.560 177.387 0.173 RESID 73 (D): CA 57.400 57.400 56.405 0.995 RESID 73 (D): CB 40.100 40.100 41.504 -1.404 RESID 74 (D): N 117.223 117.223 119.957 -2.734 RESID 74 (D): HA 4.703 4.703 4.578 0.125 RESID 74 (D): C 176.388 176.388 177.070 -0.682 RESID 74 (D): CA 54.500 54.500 55.070 -0.570 RESID 74 (D): CB 41.700 41.700 41.551 0.149 RESID 75 (L): N 118.316 118.316 119.608 -1.292 RESID 75 (L): HA 4.285 4.285 4.417 -0.132 RESID 75 (L): C 176.820 176.820 175.915 0.905 RESID 75 (L): CA 54.400 54.400 54.407 -0.007 RESID 75 (L): CB 43.280 43.280 42.460 0.820 RESID 75 (L): H 6.960 6.960 7.314 -0.354 RESID 76 (N): N 123.045 123.045 118.268 4.777 RESID 76 (N): HA 4.890 4.890 4.777 0.113 RESID 76 (N): C 174.950 174.950 174.821 0.129 RESID 76 (N): CA 52.050 52.050 52.605 -0.555 RESID 76 (N): CB 37.500 37.500 38.373 -0.873 RESID 76 (N): H 9.890 9.890 8.811 1.079 RESID 77 (L): N 123.494 123.494 123.349 0.145 RESID 77 (L): HA 4.370 4.370 4.496 -0.126 RESID 77 (L): C 175.040 175.040 176.240 -1.200 RESID 77 (L): CA 52.250 52.250 53.797 -1.547 RESID 77 (L): CB 42.900 42.900 42.142 0.758 RESID 77 (L): H 8.730 8.730 7.965 0.765 RESID 78 (E): N 120.870 120.870 120.810 0.060 RESID 78 (E): HA 3.900 3.900 4.404 -0.504 RESID 78 (E): C 178.660 178.660 177.801 0.859 RESID 78 (E): CA 58.760 58.760 57.354 1.406 RESID 78 (E): CB 29.400 29.400 29.482 -0.082 RESID 79 (G): N 113.240 113.240 113.800 -0.560 RESID 79 (G): C 174.460 174.460 173.181 1.279 RESID 79 (G): CA 45.430 45.430 45.658 -0.228 RESID 79 (G): H 8.474 8.474 8.788 -0.314 RESID 80 (K): N 120.295 120.295 116.832 3.463 RESID 80 (K): HA 4.358 4.358 4.889 -0.531 RESID 80 (K): C 175.360 175.360 175.032 0.328 RESID 80 (K): CA 56.970 56.970 53.847 3.123 RESID 80 (K): CB 33.200 33.200 35.664 -2.464 RESID 81 (I): N 122.400 122.400 120.700 1.700 RESID 81 (I): HA 4.793 4.793 4.759 0.034 RESID 81 (I): C 174.760 174.760 175.361 -0.601 RESID 81 (I): CA 59.830 59.830 60.810 -0.980 RESID 81 (I): CB 38.700 38.700 39.487 -0.787 RESID 81 (I): H 7.400 7.400 7.908 -0.508 RESID 82 (V): N 127.840 127.840 124.139 3.701 RESID 82 (V): HA 5.262 5.262 4.968 0.294 RESID 82 (V): C 172.724 172.724 174.269 -1.545 RESID 82 (V): CA 60.410 60.410 60.261 0.149 RESID 82 (V): CB 35.400 35.400 35.053 0.347 RESID 82 (V): H 8.790 8.790 8.687 0.103 RESID 83 (A): N 131.347 131.347 130.064 1.283 RESID 83 (A): HA 5.382 5.382 5.240 0.142 RESID 83 (A): C 175.750 175.750 176.333 -0.583 RESID 83 (A): CA 49.870 49.870 50.078 -0.208 RESID 83 (A): CB 23.450 23.450 21.236 2.214 RESID 83 (A): H 9.300 9.300 8.929 0.371 RESID 84 (L): N 124.200 124.200 126.442 -2.242 RESID 84 (L): HA 5.520 5.520 5.670 -0.150 RESID 84 (L): C 175.760 175.760 176.803 -1.043 RESID 84 (L): CA 53.500 53.500 53.716 -0.216 RESID 84 (L): CB 44.900 44.900 43.467 1.433 RESID 84 (L): H 10.287 10.287 8.974 1.313 RESID 85 (Y): N 115.912 115.912 118.900 -2.988 RESID 85 (Y): HA 4.960 4.960 5.306 -0.346 RESID 85 (Y): C 172.372 172.372 173.820 -1.448 RESID 85 (Y): CA 56.100 56.100 55.095 1.005 RESID 85 (Y): CB 43.030 43.030 41.533 1.497 RESID 85 (Y): H 9.257 9.257 8.864 0.393 RESID 86 (G): N 107.800 107.800 106.217 1.583 RESID 86 (G): C 170.330 170.330 171.504 -1.174 RESID 86 (G): CA 44.370 44.370 44.943 -0.573 RESID 86 (G): H 9.027 9.027 8.800 0.227 RESID 87 (L): N 123.458 123.458 118.237 5.221 RESID 87 (L): HA 5.465 5.465 5.469 -0.004 RESID 87 (L): C 178.100 178.100 176.205 1.895 RESID 87 (L): CA 53.590 53.590 52.682 0.908 RESID 87 (L): CB 45.340 45.340 45.460 -0.120 RESID 87 (L): H 6.580 6.580 7.815 -1.235 RESID 88 (G): N 108.966 108.966 106.706 2.260 RESID 88 (G): C 172.820 172.820 171.288 1.532 RESID 88 (G): CA 46.660 46.660 46.360 0.300 RESID 88 (G): H 8.070 8.070 8.140 -0.070 RESID 89 (D): N 121.150 121.150 117.957 3.193 RESID 89 (D): HA 5.246 5.246 4.634 0.612 RESID 89 (D): C 176.220 176.220 174.349 1.871 RESID 89 (D): CA 52.470 52.470 52.701 -0.231 RESID 89 (D): CB 42.480 42.480 43.307 -0.827 RESID 90 (Q): N 123.970 123.970 120.422 3.548 RESID 90 (Q): HA 3.488 3.488 3.925 -0.437 RESID 90 (Q): C 173.646 173.646 176.089 -2.443 RESID 90 (Q): CA 58.310 58.310 57.563 0.747 RESID 90 (Q): CB 28.210 28.210 28.708 -0.498 RESID 90 (Q): H 8.623 8.623 8.084 0.539 RESID 91 (L): N 118.017 118.017 118.831 -0.814 RESID 91 (L): HA 4.375 4.375 4.147 0.228 RESID 91 (L): C 180.160 180.160 178.868 1.292 RESID 91 (L): CA 56.060 56.060 56.142 -0.082 RESID 91 (L): CB 41.550 41.550 41.971 -0.421 RESID 91 (L): H 7.046 7.046 8.572 -1.526 RESID 92 (G): N 110.028 110.028 104.880 5.148 RESID 92 (G): C 174.912 174.912 173.944 0.968 RESID 92 (G): CA 46.180 46.180 45.907 0.273 RESID 92 (G): H 9.238 9.238 8.745 0.493 RESID 93 (Y): N 115.910 115.910 119.076 -3.166 RESID 93 (Y): HA 5.009 5.009 5.203 -0.194 RESID 93 (Y): C 176.850 176.850 178.022 -1.172 RESID 93 (Y): CA 56.730 56.730 58.473 -1.743 RESID 93 (Y): CB 38.130 38.130 40.049 -1.919 RESID 93 (Y): H 6.962 6.962 7.347 -0.385 RESID 94 (G): N 111.630 111.630 107.146 4.484 RESID 94 (G): C 177.777 177.777 175.514 2.263 RESID 94 (G): CA 50.030 50.030 47.071 2.959 RESID 94 (G): H 7.835 7.835 8.411 -0.576 RESID 95 (E): N 122.450 122.450 120.928 1.522 RESID 95 (E): HA 3.918 3.918 3.982 -0.064 RESID 95 (E): C 175.300 175.300 176.506 -1.206 RESID 95 (E): CA 58.100 58.100 58.510 -0.409 RESID 95 (E): CB 27.511 27.511 29.100 -1.589 RESID 96 (W): N 118.790 118.790 115.305 3.485 RESID 96 (W): HA 5.444 5.444 4.962 0.482 RESID 96 (W): C 179.280 179.280 175.956 3.324 RESID 96 (W): CA 57.015 57.015 56.374 0.641 RESID 96 (W): CB 30.020 30.020 30.427 -0.406 RESID 96 (W): H 8.070 8.070 8.185 -0.115 RESID 97 (F): N 128.067 128.067 122.017 6.050 RESID 97 (F): HA 5.305 5.305 4.259 1.046 RESID 97 (F): C 173.227 173.227 175.990 -2.763 RESID 97 (F): CA 56.720 56.720 58.419 -1.699 RESID 97 (F): CB 39.940 39.940 39.003 0.937 RESID 97 (F): H 7.165 7.165 8.307 -1.142 RESID 98 (L): N 114.306 114.306 122.987 -8.681 RESID 98 (L): HA 3.490 3.490 3.798 -0.308 RESID 98 (L): C 179.365 179.365 177.134 2.231 RESID 98 (L): CA 55.460 55.460 55.115 0.345 RESID 98 (L): CB 38.230 38.230 38.422 -0.192 RESID 98 (L): H 7.453 7.453 8.854 -1.401 RESID 99 (D): N 122.354 122.354 120.663 1.691 RESID 99 (D): HA 3.933 3.933 4.364 -0.431 RESID 99 (D): C 178.800 178.800 177.248 1.552 RESID 99 (D): CA 59.180 59.180 57.499 1.681 RESID 99 (D): CB 40.430 40.430 41.346 -0.916 RESID 100 (A): N 118.568 118.568 121.937 -3.369 RESID 100 (A): HA 3.840 3.840 4.075 -0.235 RESID 100 (A): C 178.500 178.500 179.089 -0.589 RESID 100 (A): CA 54.916 54.916 55.153 -0.237 RESID 100 (A): CB 19.660 19.660 18.533 1.127 RESID 100 (A): H 8.682 8.682 7.910 0.772 RESID 101 (L): N 118.815 118.815 120.478 -1.663 RESID 101 (L): HA 3.680 3.680 4.003 -0.323 RESID 101 (L): C 178.930 178.930 178.890 0.040 RESID 101 (L): CA 57.700 57.700 57.684 0.017 RESID 101 (L): CB 42.400 42.400 41.557 0.843 RESID 101 (L): H 6.637 6.637 7.292 -0.655 RESID 102 (G): N 103.700 103.700 106.324 -2.624 RESID 102 (G): C 175.530 175.530 176.152 -0.622 RESID 102 (G): CA 48.000 48.000 47.281 0.719 RESID 102 (G): H 7.330 7.330 7.893 -0.563 RESID 103 (M): N 120.330 120.330 121.436 -1.106 RESID 103 (M): HA 4.254 4.254 4.249 0.005 RESID 103 (M): C 179.688 179.688 178.634 1.054 RESID 103 (M): CA 59.615 59.615 59.498 0.117 RESID 103 (M): CB 33.290 33.290 32.621 0.669 RESID 103 (M): H 8.407 8.407 7.758 0.649 RESID 104 (L): N 123.450 123.450 119.786 3.664 RESID 104 (L): HA 4.196 4.196 3.709 0.487 RESID 104 (L): C 177.620 177.620 178.757 -1.137 RESID 104 (L): CA 57.970 57.970 57.883 0.088 RESID 104 (L): CB 41.300 41.300 41.249 0.051 RESID 104 (L): H 8.330 8.330 8.610 -0.280 RESID 105 (H): N 119.040 119.040 119.195 -0.155 RESID 105 (H): HA 3.877 3.877 4.060 -0.183 RESID 105 (H): C 177.100 177.100 176.987 0.113 RESID 105 (H): CA 60.970 60.970 60.791 0.179 RESID 105 (H): CB 28.593 28.593 29.845 -1.252 RESID 105 (H): H 8.050 8.050 8.185 -0.135 RESID 106 (D): N 119.950 119.950 119.655 0.295 RESID 106 (D): HA 4.330 4.330 4.511 -0.181 RESID 106 (D): C 179.300 179.300 178.374 0.926 RESID 106 (D): CA 57.810 57.810 56.740 1.070 RESID 106 (D): CB 40.400 40.400 41.242 -0.842 RESID 107 (K): N 122.060 122.060 120.160 1.900 RESID 107 (K): HA 4.133 4.133 4.063 0.070 RESID 107 (K): C 178.100 178.100 178.354 -0.254 RESID 107 (K): CA 58.200 58.200 58.493 -0.293 RESID 107 (K): CB 32.360 32.360 32.164 0.196 RESID 108 (L): N 115.610 115.610 115.712 -0.102 RESID 108 (L): HA 4.068 4.068 4.368 -0.300 RESID 108 (L): C 178.866 178.866 178.850 0.016 RESID 108 (L): CA 55.954 55.954 55.898 0.056 RESID 108 (L): CB 42.160 42.160 42.278 -0.118 RESID 108 (L): H 7.828 7.828 8.133 -0.305 RESID 109 (S): N 116.362 116.362 116.414 -0.052 RESID 109 (S): HA 4.299 4.299 4.335 -0.036 RESID 109 (S): C 175.660 175.660 176.469 -0.809 RESID 109 (S): CA 62.350 62.350 61.502 0.848 RESID 109 (S): CB 62.815 62.815 62.874 -0.059 RESID 109 (S): H 8.278 8.278 8.663 -0.385 RESID 110 (T): N 110.230 110.230 116.004 -5.774 RESID 110 (T): HA 4.615 4.615 4.265 0.350 RESID 110 (T): C 175.990 175.990 175.301 0.689 RESID 110 (T): CA 62.090 62.090 63.918 -1.828 RESID 110 (T): CB 68.800 68.800 68.737 0.063 RESID 110 (T): H 7.211 7.211 7.711 -0.500 RESID 111 (K): N 119.900 119.900 119.898 0.002 RESID 111 (K): HA 4.512 4.512 4.370 0.142 RESID 111 (K): C 176.916 176.916 176.528 0.388 RESID 111 (K): CA 55.654 55.654 55.429 0.225 RESID 111 (K): CB 30.843 30.843 32.183 -1.340 RESID 112 (G): N 107.910 107.910 108.070 -0.160 RESID 112 (G): C 176.250 176.250 173.872 2.378 RESID 112 (G): CA 47.040 47.040 45.592 1.448 RESID 112 (G): H 8.366 8.366 7.696 0.670 RESID 113 (V): N 113.530 113.530 115.766 -2.236 RESID 113 (V): HA 4.474 4.474 4.564 -0.090 RESID 113 (V): C 174.630 174.630 174.898 -0.268 RESID 113 (V): CA 59.450 59.450 60.422 -0.972 RESID 113 (V): CB 32.550 32.550 33.422 -0.872 RESID 113 (V): H 6.903 6.903 6.978 -0.075 RESID 114 (K): N 123.020 123.020 118.846 4.174 RESID 114 (K): HA 4.505 4.505 4.555 -0.050 RESID 114 (K): C 175.000 175.000 174.880 0.120 RESID 114 (K): CA 54.200 54.200 54.541 -0.341 RESID 114 (K): CB 33.340 33.340 34.781 -1.441 RESID 115 (F): N 123.290 123.290 120.302 2.988 RESID 115 (F): HA 5.713 5.713 5.692 0.021 RESID 115 (F): C 177.605 177.605 175.953 1.652 RESID 115 (F): CA 58.610 58.610 57.090 1.520 RESID 115 (F): CB 41.000 41.000 42.208 -1.208 RESID 115 (F): H 8.494 8.494 8.761 -0.267 RESID 116 (V): N 115.790 115.790 112.544 3.246 RESID 116 (V): HA 4.492 4.492 4.561 -0.069 RESID 116 (V): C 175.414 175.414 175.937 -0.523 RESID 116 (V): CA 58.986 58.986 59.448 -0.462 RESID 116 (V): CB 34.100 34.100 34.622 -0.522 RESID 116 (V): H 8.889 8.889 8.316 0.573 RESID 117 (G): N 108.300 108.300 107.140 1.160 RESID 117 (G): C 176.180 176.180 174.676 1.504 RESID 117 (G): CA 47.800 47.800 45.272 2.528 RESID 117 (G): H 9.810 9.810 8.584 1.226 RESID 118 (Y): N 120.050 120.050 119.787 0.263 RESID 118 (Y): HA 4.954 4.954 4.662 0.292 RESID 118 (Y): C 177.450 177.450 175.925 1.525 RESID 118 (Y): CA 56.240 56.240 59.390 -3.150 RESID 118 (Y): CB 36.110 36.110 39.162 -3.052 RESID 118 (Y): H 8.592 8.592 7.342 1.250 RESID 119 (W): N 125.500 125.500 121.723 3.777 RESID 119 (W): HA 6.028 6.028 5.099 0.929 RESID 119 (W): C 173.090 173.090 174.124 -1.034 RESID 119 (W): CA 53.900 53.900 54.281 -0.381 RESID 119 (W): CB 36.250 36.250 33.328 2.922 RESID 119 (W): H 7.926 7.926 8.190 -0.264 RESID 120 (P): HA 4.810 4.810 4.721 0.089 RESID 120 (P): CA 63.680 63.680 62.653 1.027 RESID 120 (P): CB 32.250 32.250 32.737 -0.487 RESID 121 (T): N 109.114 109.114 110.521 -1.407 RESID 121 (T): HA 4.142 4.142 3.417 0.725 RESID 121 (T): C 176.300 176.300 175.285 1.015 RESID 121 (T): CA 61.230 61.230 63.180 -1.950 RESID 121 (T): CB 69.890 69.890 68.510 1.380 RESID 121 (T): H 7.356 7.356 8.290 -0.934 RESID 122 (E): N 123.980 123.980 122.328 1.652 RESID 122 (E): HA 4.238 4.238 4.047 0.191 RESID 122 (E): C 177.830 177.830 177.645 0.185 RESID 122 (E): CA 58.230 58.230 57.494 0.736 RESID 122 (E): CB 29.770 29.770 29.954 -0.184 RESID 123 (G): N 114.570 114.570 112.427 2.143 RESID 123 (G): C 173.700 173.700 173.674 0.026 RESID 123 (G): CA 45.400 45.400 45.674 -0.274 RESID 123 (G): H 9.181 9.181 8.940 0.241 RESID 124 (Y): N 118.923 118.923 119.792 -0.869 RESID 124 (Y): HA 5.310 5.310 4.922 0.388 RESID 124 (Y): C 175.680 175.680 173.808 1.872 RESID 124 (Y): CA 56.470 56.470 57.363 -0.893 RESID 124 (Y): CB 41.000 41.000 42.448 -1.448 RESID 124 (Y): H 7.877 7.877 7.629 0.248 RESID 125 (E): N 124.890 124.890 121.580 3.310 RESID 125 (E): HA 4.700 4.700 4.764 -0.064 RESID 125 (E): C 172.880 172.880 175.091 -2.211 RESID 125 (E): CA 55.430 55.430 55.782 -0.352 RESID 125 (E): CB 31.420 31.420 32.430 -1.010 RESID 126 (F): N 119.166 119.166 119.126 0.040 RESID 126 (F): HA 4.809 4.809 4.891 -0.082 RESID 126 (F): C 173.750 173.750 174.968 -1.218 RESID 126 (F): CA 56.790 56.790 58.532 -1.742 RESID 126 (F): CB 40.050 40.050 38.922 1.127 RESID 126 (F): H 7.716 7.716 8.189 -0.473 RESID 127 (T): N 106.800 106.800 115.628 -8.828 RESID 127 (T): HA 4.400 4.400 3.316 1.084 RESID 127 (T): C 175.300 175.300 174.148 1.152 RESID 127 (T): CA 61.100 61.100 63.337 -2.237 RESID 127 (T): CB 70.600 70.600 68.066 2.534 RESID 127 (T): H 7.220 7.220 6.537 0.683 RESID 128 (S): N 118.360 118.360 116.079 2.281 RESID 128 (S): HA 4.680 4.680 4.567 0.113 RESID 128 (S): C 175.720 175.720 174.061 1.659 RESID 128 (S): CA 56.250 56.250 56.979 -0.729 RESID 128 (S): CB 65.635 65.635 64.209 1.426 RESID 128 (S): H 7.411 7.411 8.136 -0.725 RESID 129 (P): HA 4.775 4.775 4.599 0.176 RESID 129 (P): CA 62.500 62.500 64.198 -1.698 RESID 129 (P): CB 32.400 32.400 32.228 0.172 RESID 130 (K): N 122.014 122.014 119.826 2.188 RESID 130 (K): HA 4.233 4.233 4.385 -0.152 RESID 130 (K): CA 61.700 61.700 58.327 3.373 RESID 130 (K): CB 30.570 30.570 30.995 -0.425 RESID 131 (P): HA 4.518 4.518 4.548 -0.030 RESID 131 (P): C 174.000 174.000 175.163 -1.163 RESID 131 (P): CA 64.700 64.700 62.490 2.210 RESID 131 (P): CB 31.200 31.200 30.071 1.129 RESID 132 (V): N 113.260 113.260 116.206 -2.946 RESID 132 (V): HA 5.200 5.200 4.961 0.239 RESID 132 (V): C 175.210 175.210 174.805 0.405 RESID 132 (V): CA 59.620 59.620 60.233 -0.614 RESID 132 (V): CB 34.980 34.980 36.147 -1.167 RESID 132 (V): H 6.697 6.697 7.540 -0.843 RESID 133 (I): N 119.940 119.940 117.836 2.104 RESID 133 (I): HA 4.380 4.380 4.540 -0.160 RESID 133 (I): C 175.440 175.440 175.214 0.226 RESID 133 (I): CA 60.450 60.450 59.042 1.408 RESID 133 (I): CB 42.100 42.100 40.133 1.967 RESID 133 (I): H 8.756 8.756 8.717 0.039 RESID 134 (A): N 122.632 122.632 123.896 -1.264 RESID 134 (A): HA 3.960 3.960 3.874 0.086 RESID 134 (A): C 178.312 178.312 177.202 1.110 RESID 134 (A): CA 53.080 53.080 54.575 -1.496 RESID 134 (A): CB 16.836 16.836 17.208 -0.372 RESID 134 (A): H 8.523 8.523 8.475 0.048 RESID 135 (D): N 117.366 117.366 122.683 -5.317 RESID 135 (D): HA 4.252 4.252 4.663 -0.411 RESID 135 (D): C 176.387 176.387 176.644 -0.257 RESID 135 (D): CA 55.210 55.210 53.361 1.849 RESID 135 (D): CB 39.700 39.700 41.247 -1.547 RESID 136 (G): N 104.310 104.310 108.062 -3.752 RESID 136 (G): C 174.922 174.922 174.940 -0.018 RESID 136 (G): CA 45.100 45.100 45.391 -0.291 RESID 136 (G): H 7.610 7.610 8.324 -0.714 RESID 137 (Q): N 118.784 118.784 117.783 1.001 RESID 137 (Q): HA 4.055 4.055 4.427 -0.372 RESID 137 (Q): C 176.390 176.390 175.437 0.953 RESID 137 (Q): CA 57.640 57.640 55.803 1.837 RESID 137 (Q): CB 30.230 30.230 30.198 0.031 RESID 137 (Q): H 7.870 7.870 7.860 0.010 RESID 138 (L): N 118.040 118.040 115.927 2.113 RESID 138 (L): HA 4.987 4.987 4.981 0.006 RESID 138 (L): C 175.913 175.913 175.177 0.736 RESID 138 (L): CA 53.600 53.600 53.177 0.423 RESID 138 (L): CB 46.400 46.400 44.902 1.498 RESID 138 (L): H 7.356 7.356 7.200 0.156 RESID 139 (F): N 119.060 119.060 119.662 -0.602 RESID 139 (F): HA 5.310 5.310 4.946 0.364 RESID 139 (F): C 178.780 178.780 177.787 0.993 RESID 139 (F): CA 56.850 56.850 56.997 -0.147 RESID 139 (F): CB 43.460 43.460 39.825 3.635 RESID 139 (F): H 10.094 10.094 8.891 1.203 RESID 140 (V): N 109.690 109.690 116.503 -6.813 RESID 140 (V): HA 3.481 3.481 3.834 -0.353 RESID 140 (V): C 172.790 172.790 175.627 -2.837 RESID 140 (V): CA 62.000 62.000 64.026 -2.026 RESID 140 (V): CB 30.550 30.550 31.281 -0.731 RESID 140 (V): H 7.470 7.470 8.101 -0.631 RESID 141 (G): N 107.060 107.060 105.351 1.709 RESID 141 (G): C 171.513 171.513 172.525 -1.012 RESID 141 (G): CA 45.430 45.430 44.367 1.063 RESID 141 (G): H 7.137 7.137 7.341 -0.204 RESID 142 (L): N 117.863 117.863 120.424 -2.561 RESID 142 (L): HA 2.975 2.975 4.135 -1.160 RESID 142 (L): C 173.640 173.640 175.045 -1.405 RESID 142 (L): CA 55.920 55.920 54.642 1.278 RESID 142 (L): CB 37.550 37.550 42.245 -4.695 RESID 142 (L): H 7.517 7.517 7.676 -0.159 RESID 143 (A): N 126.990 126.990 128.660 -1.670 RESID 143 (A): HA 4.277 4.277 4.807 -0.530 RESID 143 (A): C 175.730 175.730 175.876 -0.146 RESID 143 (A): CA 49.440 49.440 50.096 -0.656 RESID 143 (A): CB 23.310 23.310 19.835 3.475 RESID 143 (A): H 5.186 5.186 8.078 -2.892 RESID 144 (L): N 125.477 125.477 123.047 2.430 RESID 144 (L): HA 4.780 4.780 4.942 -0.162 RESID 144 (L): C 174.473 174.473 175.006 -0.533 RESID 144 (L): CA 53.240 53.240 53.389 -0.149 RESID 144 (L): CB 45.300 45.300 46.918 -1.618 RESID 144 (L): H 8.758 8.758 8.391 0.367 RESID 145 (D): N 118.915 118.915 118.951 -0.036 RESID 145 (D): HA 5.532 5.532 5.319 0.213 RESID 145 (D): C 176.470 176.470 176.054 0.416 RESID 145 (D): CA 52.630 52.630 52.815 -0.184 RESID 145 (D): CB 43.000 43.000 43.142 -0.142 RESID 146 (E): N 124.813 124.813 123.598 1.215 RESID 146 (E): HA 4.376 4.376 4.532 -0.156 RESID 146 (E): C 177.290 177.290 176.597 0.693 RESID 146 (E): CA 56.120 56.120 55.595 0.525 RESID 146 (E): CB 30.150 30.150 29.257 0.893 RESID 147 (T): N 118.328 118.328 112.087 6.241 RESID 147 (T): HA 4.200 4.200 4.553 -0.353 RESID 147 (T): C 175.683 175.683 173.868 1.815 RESID 147 (T): CA 66.250 66.250 63.031 3.219 RESID 147 (T): CB 69.600 69.600 70.315 -0.715 RESID 147 (T): H 8.562 8.562 8.815 -0.253 RESID 148 (N): N 115.550 115.550 117.383 -1.833 RESID 148 (N): HA 4.987 4.987 4.774 0.213 RESID 148 (N): C 175.870 175.870 176.280 -0.410 RESID 148 (N): CA 53.700 53.700 54.135 -0.435 RESID 148 (N): CB 41.880 41.880 40.360 1.520 RESID 148 (N): H 9.118 9.118 8.371 0.747 RESID 149 (Q): N 117.400 117.400 119.582 -2.182 RESID 149 (Q): HA 4.843 4.843 4.273 0.570 RESID 149 (Q): C 177.780 177.780 177.623 0.157 RESID 149 (Q): CA 53.900 53.900 55.467 -1.567 RESID 149 (Q): CB 29.300 29.300 28.145 1.155 RESID 149 (Q): H 7.555 7.555 8.594 -1.039 RESID 150 (Y): N 120.674 120.674 115.780 4.894 RESID 150 (Y): HA 4.528 4.528 4.388 0.140 RESID 150 (Y): C 177.830 177.830 176.100 1.730 RESID 150 (Y): CA 58.487 58.487 58.522 -0.035 RESID 150 (Y): CB 36.600 36.600 36.846 -0.246 RESID 150 (Y): H 6.983 6.983 7.712 -0.729 RESID 151 (D): N 120.810 120.810 118.985 1.825 RESID 151 (D): HA 4.515 4.515 4.691 -0.176 RESID 151 (D): C 176.400 176.400 177.141 -0.741 RESID 151 (D): CA 55.400 55.400 55.583 -0.183 RESID 151 (D): CB 39.080 39.080 41.592 -2.511 RESID 152 (L): N 118.083 118.083 112.831 5.252 RESID 152 (L): HA 4.676 4.676 4.914 -0.238 RESID 152 (L): C 178.470 178.470 177.523 0.947 RESID 152 (L): CA 54.600 54.600 54.895 -0.296 RESID 152 (L): CB 42.600 42.600 43.450 -0.850 RESID 152 (L): H 7.453 7.453 7.523 -0.070 RESID 153 (S): N 116.407 116.407 117.900 -1.493 RESID 153 (S): HA 3.960 3.960 4.013 -0.053 RESID 153 (S): C 174.590 174.590 175.880 -1.290 RESID 153 (S): CA 63.400 63.400 62.193 1.207 RESID 153 (S): CB 63.100 63.100 62.690 0.410 RESID 153 (S): H 7.360 7.360 8.324 -0.964 RESID 154 (D): N 121.960 121.960 120.696 1.264 RESID 154 (D): HA 4.310 4.310 4.332 -0.022 RESID 154 (D): C 178.640 178.640 177.989 0.651 RESID 154 (D): CA 59.000 59.000 57.654 1.345 RESID 154 (D): CB 39.570 39.570 40.747 -1.177 RESID 155 (E): N 121.310 121.310 119.216 2.094 RESID 155 (E): HA 4.185 4.185 4.098 0.087 RESID 155 (E): C 179.600 179.600 179.192 0.408 RESID 155 (E): CA 59.450 59.450 59.163 0.287 RESID 155 (E): CB 29.400 29.400 29.277 0.123 RESID 156 (R): N 121.394 121.394 119.806 1.588 RESID 156 (R): HA 4.300 4.300 4.275 0.025 RESID 156 (R): C 177.330 177.330 179.199 -1.869 RESID 156 (R): CA 60.460 60.460 58.010 2.450 RESID 156 (R): CB 30.760 30.760 30.010 0.750 RESID 157 (I): N 118.390 118.390 121.296 -2.906 RESID 157 (I): HA 3.434 3.434 3.774 -0.340 RESID 157 (I): C 178.814 178.814 177.644 1.170 RESID 157 (I): CA 66.694 66.694 65.642 1.052 RESID 157 (I): CB 38.853 38.853 38.015 0.838 RESID 157 (I): H 8.966 8.966 8.331 0.635 RESID 158 (Q): N 120.060 120.060 119.339 0.721 RESID 158 (Q): HA 3.956 3.956 3.973 -0.017 RESID 158 (Q): C 178.843 178.843 178.534 0.309 RESID 158 (Q): CA 60.600 60.600 59.393 1.207 RESID 158 (Q): CB 28.390 28.390 28.303 0.087 RESID 158 (Q): H 8.394 8.394 8.384 0.010 RESID 159 (S): N 115.613 115.613 116.846 -1.233 RESID 159 (S): HA 4.455 4.455 4.491 -0.036 RESID 159 (S): C 177.330 177.330 176.359 0.971 RESID 159 (S): CA 62.400 62.400 62.407 -0.007 RESID 159 (S): CB 63.760 63.760 63.094 0.666 RESID 159 (S): H 8.460 8.460 8.582 -0.122 RESID 160 (W): N 126.820 126.820 124.147 2.673 RESID 160 (W): HA 4.465 4.465 3.994 0.471 RESID 160 (W): C 178.050 178.050 177.489 0.561 RESID 160 (W): CA 62.700 62.700 61.139 1.561 RESID 160 (W): CB 29.360 29.360 29.280 0.080 RESID 160 (W): H 9.318 9.318 7.965 1.353 RESID 161 (C): N 116.750 116.750 117.832 -1.082 RESID 161 (C): HA 3.883 3.883 3.771 0.112 RESID 161 (C): C 176.270 176.270 177.141 -0.871 RESID 161 (C): CA 65.360 65.360 63.124 2.236 RESID 161 (C): CB 27.880 27.880 26.372 1.508 RESID 161 (C): H 8.950 8.950 9.004 -0.054 RESID 162 (E): N 118.096 118.096 120.505 -2.409 RESID 162 (E): HA 3.930 3.930 4.018 -0.088 RESID 162 (E): C 178.680 178.680 177.527 1.153 RESID 162 (E): CA 59.730 59.730 59.311 0.419 RESID 162 (E): CB 29.430 29.430 29.352 0.078 RESID 163 (Q): N 120.790 120.790 117.786 3.004 RESID 163 (Q): HA 4.177 4.177 4.103 0.074 RESID 163 (Q): C 179.690 179.690 178.223 1.467 RESID 163 (Q): CA 59.540 59.540 57.797 1.743 RESID 163 (Q): CB 29.000 29.000 29.072 -0.072 RESID 163 (Q): H 8.205 8.205 7.478 0.727 RESID 164 (I): N 114.860 114.860 118.980 -4.120 RESID 164 (I): HA 4.043 4.043 3.863 0.180 RESID 164 (I): C 178.680 178.680 177.339 1.341 RESID 164 (I): CA 66.210 66.210 64.031 2.179 RESID 164 (I): CB 37.700 37.700 37.597 0.103 RESID 164 (I): H 9.005 9.005 7.904 1.101 RESID 165 (L): N 123.900 123.900 116.064 7.836 RESID 165 (L): HA 4.150 4.150 4.209 -0.059 RESID 165 (L): C 180.520 180.520 177.298 3.222 RESID 165 (L): CA 58.300 58.300 57.188 1.112 RESID 165 (L): CB 41.050 41.050 41.296 -0.246 RESID 165 (L): H 7.825 7.825 7.924 -0.099 RESID 166 (N): N 120.112 120.112 117.719 2.393 RESID 166 (N): HA 4.583 4.583 4.697 -0.114 RESID 166 (N): C 178.440 178.440 176.881 1.559 RESID 166 (N): CA 56.420 56.420 55.650 0.770 RESID 166 (N): CB 38.420 38.420 39.837 -1.417 RESID 166 (N): H 7.760 7.760 7.840 -0.080 RESID 167 (E): N 121.370 121.370 122.084 -0.714 RESID 167 (E): HA 4.103 4.103 4.001 0.102 RESID 167 (E): C 180.332 180.332 179.337 0.995 RESID 167 (E): CA 60.150 60.150 59.931 0.219 RESID 167 (E): CB 31.020 31.020 29.723 1.297 RESID 168 (M): N 118.532 118.532 117.184 1.348 RESID 168 (M): HA 4.015 4.015 4.233 -0.218 RESID 168 (M): C 176.600 176.600 178.195 -1.595 RESID 168 (M): CA 59.300 59.300 59.410 -0.110 RESID 168 (M): CB 33.400 33.400 32.725 0.675 RESID 168 (M): H 8.718 8.718 8.421 0.297 RESID 169 (A): N 121.922 121.922 122.079 -0.157 RESID 169 (A): HA 4.174 4.174 4.203 -0.029 RESID 169 (A): C 179.410 179.410 179.717 -0.307 RESID 169 (A): CA 54.400 54.400 54.688 -0.288 RESID 169 (A): CB 18.410 18.410 18.581 -0.171 RESID 169 (A): H 7.448 7.448 7.764 -0.316 RESID 170 (E): N 117.300 117.300 116.839 0.461 RESID 170 (E): HA 4.095 4.095 4.081 0.014 RESID 170 (E): C 177.470 177.470 179.139 -1.669 RESID 170 (E): CA 57.950 57.950 58.842 -0.892 RESID 170 (E): CB 29.775 29.775 29.350 0.425 RESID 171 (H): N 117.944 117.944 118.827 -0.883 RESID 171 (H): HA 4.500 4.500 4.320 0.180 RESID 171 (H): C 175.120 175.120 176.607 -1.487 RESID 171 (H): CA 57.200 57.200 59.062 -1.862 RESID 171 (H): CB 30.600 30.600 30.193 0.407 RESID 171 (H): H 7.788 7.788 7.800 -0.012 RESID 172 (Y): N 120.040 120.040 117.369 2.671 RESID 172 (Y): HA 4.593 4.593 4.552 0.041 RESID 172 (Y): C 174.612 174.612 175.635 -1.023 RESID 172 (Y): CA 57.980 57.980 58.175 -0.195 RESID 172 (Y): CB 38.980 38.980 38.717 0.264 RESID 172 (Y): H 7.820 7.820 7.720 0.100 N HA C CA CB H RESID 3 (M): 1.879 0.242 -0.628 0.393 -2.821 -0.457 RESID 4 (G): 6.247 ----- -1.817 -0.700 ----- 0.065 RESID 5 (L): 2.876 1.069 1.399 0.376 2.585 0.267 RESID 6 (F): -0.405 -0.037 -1.492 -0.977 -0.430 -0.248 RESID 7 (Y): 0.006 0.020 -2.046 -0.810 -0.057 -0.313 RESID 8 (G): 0.872 ----- -0.312 -0.384 ----- -1.463 RESID 9 (S): 0.472 -0.007 0.487 -0.033 0.401 1.186 RESID 10 (S): 11.013 0.312 0.541 1.246 0.792 2.523 RESID 11 (T): 0.900 0.374 -1.050 -1.657 -2.526 0.946 RESID 12 (C): -5.940 -0.622 1.228 5.146 -0.841 -0.624 RESID 13 (Y): 5.273 -0.175 2.970 2.072 -0.987 3.664 RESID 14 (T): 11.180 0.037 1.689 0.337 -0.160 2.648 RESID 15 (E): 0.153 -0.251 -1.574 -0.245 1.086 ----- RESID 16 (M): 1.737 -0.085 1.186 0.014 0.114 0.105 RESID 17 (A): 0.270 -0.031 -0.859 0.059 -0.129 -0.498 RESID 18 (A): -0.012 -0.125 -0.220 -0.184 0.993 -0.734 RESID 19 (E): -1.414 -0.233 -0.823 0.190 -0.080 ----- RESID 20 (K): -0.430 0.025 0.063 0.383 0.414 ----- RESID 21 (I): 0.248 -0.285 -0.637 0.039 0.430 -0.518 RESID 22 (R): 0.258 -0.303 -0.779 -0.016 -0.827 ----- RESID 23 (D): -0.686 -0.054 -0.472 -0.408 -0.627 ----- RESID 24 (I): 1.639 0.013 0.354 -0.620 0.191 -0.313 RESID 25 (I): 4.083 -0.227 0.041 2.679 -0.778 0.415 RESID 26 (G): 3.680 ----- 1.446 -0.344 ----- 0.186 RESID 27 (P): ----- -0.368 0.053 1.178 0.174 ----- RESID 28 (E): -1.924 0.071 -0.190 -0.719 -0.878 ----- RESID 29 (L): 8.889 -0.055 0.082 0.393 1.077 0.338 RESID 30 (V): -2.448 -0.300 -1.741 -0.566 2.091 -0.619 RESID 31 (T): 1.847 -0.171 -0.330 0.924 -0.519 -0.455 RESID 32 (L): 1.008 0.125 0.167 0.164 1.127 0.079 RESID 33 (H): -0.260 -0.412 -1.628 0.215 0.690 0.336 RESID 34 (N): 0.892 -0.708 2.053 -0.483 -0.608 0.322 RESID 35 (L): 2.541 0.122 -0.127 0.116 1.514 0.353 RESID 36 (K): 4.487 -0.194 -0.731 1.024 0.718 ----- RESID 37 (D): -3.138 -0.012 -0.491 0.181 1.181 ----- RESID 38 (D): -0.063 0.001 -1.149 -1.590 -0.170 ----- RESID 39 (S): -2.793 -0.116 0.721 -1.392 1.103 -0.246 RESID 40 (P): ----- -0.325 -1.063 -0.084 -0.368 ----- RESID 41 (K): 1.217 -0.104 1.149 -1.151 0.286 ----- RESID 42 (L): 1.486 -0.209 -0.066 0.209 1.271 0.093 RESID 43 (M): 0.621 -0.497 0.921 1.650 0.630 0.245 RESID 44 (E): -5.494 -0.507 -0.740 1.010 -0.436 ----- RESID 45 (Q): -2.637 0.147 -1.800 -1.286 -0.538 0.026 RESID 46 (Y): -1.004 0.314 -1.344 -0.940 3.091 -0.182 RESID 47 (D): -0.642 0.040 0.590 0.957 1.305 ----- RESID 48 (V): 2.965 0.297 0.268 -0.721 0.134 0.257 RESID 49 (L): 4.970 0.205 -0.603 -1.577 -0.815 0.462 RESID 50 (I): 3.609 0.623 0.731 -1.021 -0.901 0.033 RESID 51 (L): -0.943 0.318 -1.389 -0.752 -2.337 0.060 RESID 52 (G): -3.799 ----- 2.271 0.150 ----- -0.327 RESID 53 (I): 3.622 0.394 -0.565 -0.009 3.813 0.202 RESID 54 (P): ----- 0.409 -1.506 -0.141 -1.057 ----- RESID 55 (T): -5.147 -0.227 -1.480 -0.828 0.481 -1.700 RESID 56 (W): 4.081 -1.965 -2.282 0.099 1.036 -0.345 RESID 57 (D): -5.015 0.213 -1.393 0.953 0.128 ----- RESID 58 (F): -2.302 -0.539 -0.343 0.875 -2.391 0.178 RESID 59 (G): -1.063 ----- -1.201 0.753 ----- -0.729 RESID 60 (E): 0.667 -0.101 0.036 -0.762 -0.445 ----- RESID 61 (I): 0.231 -0.672 -0.901 0.511 -0.272 -0.229 RESID 62 (Q): 1.818 -0.169 -0.014 0.818 -2.379 -2.970 RESID 63 (E): -1.058 -0.272 -0.396 1.825 0.779 ----- RESID 64 (D): 0.090 0.103 1.765 1.301 0.452 ----- RESID 65 (W): -0.518 -0.186 0.708 0.284 0.160 -0.553 RESID 66 (E): 2.403 -0.026 -0.365 0.535 -0.390 ----- RESID 67 (A): -0.577 0.005 0.405 -0.049 -0.071 -0.106 RESID 68 (V): -4.063 0.278 -0.477 -2.693 -0.089 -0.362 RESID 69 (W): 3.395 -0.051 1.538 -1.349 1.730 -0.803 RESID 70 (D): -3.756 0.077 -0.329 -1.271 -1.119 ----- RESID 71 (Q): 0.677 0.063 0.076 -0.754 0.255 0.272 RESID 72 (L): -0.731 -0.167 0.591 0.173 -0.016 -0.169 RESID 73 (D): -1.734 -0.257 0.173 0.995 -1.404 ----- RESID 74 (D): -2.734 0.125 -0.682 -0.570 0.149 ----- RESID 75 (L): -1.292 -0.132 0.905 -0.007 0.820 -0.354 RESID 76 (N): 4.777 0.113 0.129 -0.555 -0.873 1.079 RESID 77 (L): 0.145 -0.126 -1.200 -1.547 0.758 0.765 RESID 78 (E): 0.060 -0.504 0.859 1.406 -0.082 ----- RESID 79 (G): -0.560 ----- 1.279 -0.228 ----- -0.314 RESID 80 (K): 3.463 -0.531 0.328 3.123 -2.464 ----- RESID 81 (I): 1.700 0.034 -0.601 -0.980 -0.787 -0.508 RESID 82 (V): 3.701 0.294 -1.545 0.149 0.347 0.103 RESID 83 (A): 1.283 0.142 -0.583 -0.208 2.214 0.371 RESID 84 (L): -2.242 -0.150 -1.043 -0.216 1.433 1.313 RESID 85 (Y): -2.988 -0.346 -1.448 1.005 1.497 0.393 RESID 86 (G): 1.583 ----- -1.174 -0.573 ----- 0.227 RESID 87 (L): 5.221 -0.004 1.895 0.908 -0.120 -1.235 RESID 88 (G): 2.260 ----- 1.532 0.300 ----- -0.070 RESID 89 (D): 3.193 0.612 1.871 -0.231 -0.827 ----- RESID 90 (Q): 3.548 -0.437 -2.443 0.747 -0.498 0.539 RESID 91 (L): -0.814 0.228 1.292 -0.082 -0.421 -1.526 RESID 92 (G): 5.148 ----- 0.968 0.273 ----- 0.493 RESID 93 (Y): -3.166 -0.194 -1.172 -1.743 -1.919 -0.385 RESID 94 (G): 4.484 ----- 2.263 2.959 ----- -0.576 RESID 95 (E): 1.522 -0.064 -1.206 -0.409 -1.589 ----- RESID 96 (W): 3.485 0.482 3.324 0.641 -0.406 -0.115 RESID 97 (F): 6.050 1.046 -2.763 -1.699 0.937 -1.142 RESID 98 (L): -8.681 -0.308 2.231 0.345 -0.192 -1.401 RESID 99 (D): 1.691 -0.431 1.552 1.681 -0.916 ----- RESID 100 (A): -3.369 -0.235 -0.589 -0.237 1.127 0.772 RESID 101 (L): -1.663 -0.323 0.040 0.017 0.843 -0.655 RESID 102 (G): -2.624 ----- -0.622 0.719 ----- -0.563 RESID 103 (M): -1.106 0.005 1.054 0.117 0.669 0.649 RESID 104 (L): 3.664 0.487 -1.137 0.088 0.051 -0.280 RESID 105 (H): -0.155 -0.183 0.113 0.179 -1.252 -0.135 RESID 106 (D): 0.295 -0.181 0.926 1.070 -0.842 ----- RESID 107 (K): 1.900 0.070 -0.254 -0.293 0.196 ----- RESID 108 (L): -0.102 -0.300 0.016 0.056 -0.118 -0.305 RESID 109 (S): -0.052 -0.036 -0.809 0.848 -0.059 -0.385 RESID 110 (T): -5.774 0.350 0.689 -1.828 0.063 -0.500 RESID 111 (K): 0.002 0.142 0.388 0.225 -1.340 ----- RESID 112 (G): -0.160 ----- 2.378 1.448 ----- 0.670 RESID 113 (V): -2.236 -0.090 -0.268 -0.972 -0.872 -0.075 RESID 114 (K): 4.174 -0.050 0.120 -0.341 -1.441 ----- RESID 115 (F): 2.988 0.021 1.652 1.520 -1.208 -0.267 RESID 116 (V): 3.246 -0.069 -0.523 -0.462 -0.522 0.573 RESID 117 (G): 1.160 ----- 1.504 2.528 ----- 1.226 RESID 118 (Y): 0.263 0.292 1.525 -3.150 -3.052 1.250 RESID 119 (W): 3.777 0.929 -1.034 -0.381 2.922 -0.264 RESID 120 (P): ----- 0.089 ----- 1.027 -0.487 ----- RESID 121 (T): -1.407 0.725 1.015 -1.950 1.380 -0.934 RESID 122 (E): 1.652 0.191 0.185 0.736 -0.184 ----- RESID 123 (G): 2.143 ----- 0.026 -0.274 ----- 0.241 RESID 124 (Y): -0.869 0.388 1.872 -0.893 -1.448 0.248 RESID 125 (E): 3.310 -0.064 -2.211 -0.352 -1.010 ----- RESID 126 (F): 0.040 -0.082 -1.218 -1.742 1.127 -0.473 RESID 127 (T): -8.828 1.084 1.152 -2.237 2.534 0.683 RESID 128 (S): 2.281 0.113 1.659 -0.729 1.426 -0.725 RESID 129 (P): ----- 0.176 ----- -1.698 0.172 ----- RESID 130 (K): 2.188 -0.152 ----- 3.373 -0.425 ----- RESID 131 (P): ----- -0.030 -1.163 2.210 1.129 ----- RESID 132 (V): -2.946 0.239 0.405 -0.614 -1.167 -0.843 RESID 133 (I): 2.104 -0.160 0.226 1.408 1.967 0.039 RESID 134 (A): -1.264 0.086 1.110 -1.496 -0.372 0.048 RESID 135 (D): -5.317 -0.411 -0.257 1.849 -1.547 ----- RESID 136 (G): -3.752 ----- -0.018 -0.291 ----- -0.714 RESID 137 (Q): 1.001 -0.372 0.953 1.837 0.031 0.010 RESID 138 (L): 2.113 0.006 0.736 0.423 1.498 0.156 RESID 139 (F): -0.602 0.364 0.993 -0.147 3.635 1.203 RESID 140 (V): -6.813 -0.353 -2.837 -2.026 -0.731 -0.631 RESID 141 (G): 1.709 ----- -1.012 1.063 ----- -0.204 RESID 142 (L): -2.561 -1.160 -1.405 1.278 -4.695 -0.159 RESID 143 (A): -1.670 -0.530 -0.146 -0.656 3.475 -2.892 RESID 144 (L): 2.430 -0.162 -0.533 -0.149 -1.618 0.367 RESID 145 (D): -0.036 0.213 0.416 -0.184 -0.142 ----- RESID 146 (E): 1.215 -0.156 0.693 0.525 0.893 ----- RESID 147 (T): 6.241 -0.353 1.815 3.219 -0.715 -0.253 RESID 148 (N): -1.833 0.213 -0.410 -0.435 1.520 0.747 RESID 149 (Q): -2.182 0.570 0.157 -1.567 1.155 -1.039 RESID 150 (Y): 4.894 0.140 1.730 -0.035 -0.246 -0.729 RESID 151 (D): 1.825 -0.176 -0.741 -0.183 -2.511 ----- RESID 152 (L): 5.252 -0.238 0.947 -0.296 -0.850 -0.070 RESID 153 (S): -1.493 -0.053 -1.290 1.207 0.410 -0.964 RESID 154 (D): 1.264 -0.022 0.651 1.345 -1.177 ----- RESID 155 (E): 2.094 0.087 0.408 0.287 0.123 ----- RESID 156 (R): 1.588 0.025 -1.869 2.450 0.750 ----- RESID 157 (I): -2.906 -0.340 1.170 1.052 0.838 0.635 RESID 158 (Q): 0.721 -0.017 0.309 1.207 0.087 0.010 RESID 159 (S): -1.233 -0.036 0.971 -0.007 0.666 -0.122 RESID 160 (W): 2.673 0.471 0.561 1.561 0.080 1.353 RESID 161 (C): -1.082 0.112 -0.871 2.236 1.508 -0.054 RESID 162 (E): -2.409 -0.088 1.153 0.419 0.078 ----- RESID 163 (Q): 3.004 0.074 1.467 1.743 -0.072 0.727 RESID 164 (I): -4.120 0.180 1.341 2.179 0.103 1.101 RESID 165 (L): 7.836 -0.059 3.222 1.112 -0.246 -0.099 RESID 166 (N): 2.393 -0.114 1.559 0.770 -1.417 -0.080 RESID 167 (E): -0.714 0.102 0.995 0.219 1.297 ----- RESID 168 (M): 1.348 -0.218 -1.595 -0.110 0.675 0.297 RESID 169 (A): -0.157 -0.029 -0.307 -0.288 -0.171 -0.316 RESID 170 (E): 0.461 0.014 -1.669 -0.892 0.425 ----- RESID 171 (H): -0.883 0.180 -1.487 -1.862 0.407 -0.012 RESID 172 (Y): 2.671 0.041 -1.023 -0.195 0.264 0.100 DATA CS_STAT_INFO N RMS: 3.238 ppm Count: 165 Average Difference: -0.570 +/- 3.197 ppm DATA CS_STAT_INFO HA RMS: 0.452 ppm Count: 186 Average Difference: 0.008 +/- 0.453 ppm DATA CS_STAT_INFO C RMS: 1.218 ppm Count: 168 Average Difference: -0.037 +/- 1.221 ppm DATA CS_STAT_INFO CA RMS: 1.223 ppm Count: 171 Average Difference: -0.146 +/- 1.217 ppm DATA CS_STAT_INFO CB RMS: 1.282 ppm Count: 155 Average Difference: -0.032 +/- 1.286 ppm DATA CS_STAT_INFO HN RMS: 0.855 ppm Count: 123 Average Difference: 0.021 +/- 0.858 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (N): N 123.320 123.320 119.816 3.504 RESID 2 (N): HA 5.208 5.208 5.140 0.068 RESID 2 (N): C 174.590 174.590 173.565 1.025 RESID 2 (N): CA 53.000 53.000 52.387 0.613 RESID 2 (N): CB 39.970 39.970 40.816 -0.845 RESID 2 (N): H 9.428 9.428 8.320 1.108 RESID 3 (M): N 120.920 120.920 118.149 2.771 RESID 3 (M): HA 5.530 5.530 5.260 0.270 RESID 3 (M): C 174.400 174.400 174.920 -0.520 RESID 3 (M): CA 54.643 54.643 54.211 0.432 RESID 3 (M): CB 34.637 34.637 37.404 -2.767 RESID 3 (M): H 8.751 8.751 9.127 -0.376 RESID 4 (G): N 115.542 115.542 109.164 6.378 RESID 4 (G): C 170.413 170.413 172.149 -1.736 RESID 4 (G): CA 43.102 43.102 43.839 -0.737 RESID 4 (G): H 8.927 8.927 8.875 0.052 RESID 5 (L): N 131.030 131.030 128.218 2.812 RESID 5 (L): HA 6.402 6.402 5.236 1.166 RESID 5 (L): C 175.952 175.952 174.593 1.359 RESID 5 (L): CA 53.450 53.450 52.456 0.994 RESID 5 (L): CB 44.592 44.592 41.600 2.992 RESID 5 (L): H 8.928 8.928 8.675 0.253 RESID 6 (F): N 125.790 125.790 126.434 -0.644 RESID 6 (F): HA 5.740 5.740 5.716 0.024 RESID 6 (F): C 174.300 174.300 175.883 -1.583 RESID 6 (F): CA 55.320 55.320 56.461 -1.141 RESID 6 (F): CB 41.230 41.230 41.505 -0.275 RESID 6 (F): H 9.237 9.237 9.503 -0.266 RESID 7 (Y): N 117.289 117.289 116.765 0.524 RESID 7 (Y): HA 5.965 5.965 5.962 0.003 RESID 7 (Y): C 171.262 171.262 173.410 -2.148 RESID 7 (Y): CA 55.400 55.400 56.442 -1.042 RESID 7 (Y): CB 41.240 41.240 40.967 0.273 RESID 7 (Y): H 8.125 8.125 8.279 -0.154 RESID 8 (G): N 107.420 107.420 105.637 1.783 RESID 8 (G): C 172.000 172.000 172.290 -0.290 RESID 8 (G): CA 43.944 43.944 44.425 -0.481 RESID 8 (G): H 7.031 7.031 8.459 -1.428 RESID 9 (S): N 118.150 118.150 116.055 2.095 RESID 9 (S): HA 5.200 5.200 5.132 0.068 RESID 9 (S): C 175.000 175.000 174.342 0.658 RESID 9 (S): CA 57.570 57.570 57.100 0.470 RESID 9 (S): CB 66.700 66.700 65.287 1.413 RESID 9 (S): H 9.604 9.604 8.567 1.037 RESID 10 (S): N 131.193 131.193 119.295 11.898 RESID 10 (S): HA 4.775 4.775 4.633 0.142 RESID 10 (S): C 175.730 175.730 176.206 -0.476 RESID 10 (S): CA 61.750 61.750 59.903 1.847 RESID 10 (S): CB 64.400 64.400 63.824 0.577 RESID 10 (S): H 11.636 11.636 9.077 2.559 RESID 11 (T): N 115.848 115.848 113.557 2.291 RESID 11 (T): HA 4.770 4.770 4.224 0.546 RESID 11 (T): C 173.700 173.700 174.299 -0.599 RESID 11 (T): CA 60.700 60.700 62.726 -2.026 RESID 11 (T): CB 67.430 67.430 68.332 -0.902 RESID 11 (T): H 9.550 9.550 8.310 1.240 RESID 12 (C): N 109.780 109.780 117.380 -7.600 RESID 12 (C): HA 4.070 4.070 4.056 0.014 RESID 12 (C): C 176.220 176.220 175.564 0.656 RESID 12 (C): CA 63.600 63.600 60.573 3.027 RESID 12 (C): CB 26.400 26.400 25.482 0.918 RESID 12 (C): H 7.437 7.437 7.748 -0.311 RESID 13 (Y): N 127.830 127.830 119.877 7.953 RESID 13 (Y): HA 4.103 4.103 4.218 -0.115 RESID 13 (Y): C 180.880 180.880 177.929 2.951 RESID 13 (Y): CA 65.100 65.100 60.411 4.689 RESID 13 (Y): CB 36.835 36.835 37.278 -0.443 RESID 13 (Y): H 10.886 10.886 7.603 3.283 RESID 14 (T): N 124.428 124.428 113.919 10.509 RESID 14 (T): HA 4.160 4.160 4.189 -0.029 RESID 14 (T): C 177.760 177.760 176.328 1.432 RESID 14 (T): CA 67.823 67.823 67.038 0.785 RESID 14 (T): CB 68.040 68.040 68.565 -0.525 RESID 14 (T): H 11.405 11.405 8.161 3.244 RESID 15 (E): N 123.050 123.050 122.862 0.188 RESID 15 (E): HA 2.890 2.890 3.108 -0.218 RESID 15 (E): C 176.392 176.392 178.178 -1.786 RESID 15 (E): CA 59.200 59.200 59.376 -0.176 RESID 15 (E): CB 30.450 30.450 29.273 1.177 RESID 16 (M): N 120.173 120.173 118.591 1.582 RESID 16 (M): HA 4.050 4.050 4.298 -0.248 RESID 16 (M): C 179.940 179.940 178.683 1.257 RESID 16 (M): CA 59.240 59.240 59.223 0.017 RESID 16 (M): CB 32.970 32.970 32.901 0.069 RESID 16 (M): H 8.469 8.469 8.436 0.033 RESID 17 (A): N 121.930 121.930 121.738 0.192 RESID 17 (A): HA 3.836 3.836 3.857 -0.021 RESID 17 (A): C 177.900 177.900 178.690 -0.790 RESID 17 (A): CA 55.200 55.200 55.160 0.040 RESID 17 (A): CB 18.000 18.000 18.093 -0.093 RESID 17 (A): H 7.880 7.880 8.456 -0.576 RESID 18 (A): N 121.477 121.477 121.443 0.034 RESID 18 (A): HA 3.737 3.737 3.769 -0.032 RESID 18 (A): C 179.380 179.380 179.405 -0.025 RESID 18 (A): CA 55.000 55.000 55.149 -0.149 RESID 18 (A): CB 18.830 18.830 17.861 0.969 RESID 18 (A): H 7.374 7.374 7.983 -0.609 RESID 19 (E): N 116.650 116.650 118.197 -1.547 RESID 19 (E): HA 3.616 3.616 3.831 -0.215 RESID 19 (E): C 178.479 178.479 179.294 -0.815 RESID 19 (E): CA 59.730 59.730 59.562 0.168 RESID 19 (E): CB 29.300 29.300 29.383 -0.083 RESID 20 (K): N 119.470 119.470 119.767 -0.297 RESID 20 (K): HA 4.050 4.050 4.014 0.036 RESID 20 (K): C 179.116 179.116 179.065 0.051 RESID 20 (K): CA 59.830 59.830 59.460 0.370 RESID 20 (K): CB 32.850 32.850 32.441 0.409 RESID 21 (I): N 121.030 121.030 120.718 0.312 RESID 21 (I): HA 3.390 3.390 3.686 -0.296 RESID 21 (I): C 177.580 177.580 178.184 -0.604 RESID 21 (I): CA 65.820 65.820 65.772 0.048 RESID 21 (I): CB 38.348 38.348 37.899 0.449 RESID 21 (I): H 8.100 8.100 8.598 -0.498 RESID 22 (R): N 119.720 119.720 119.539 0.181 RESID 22 (R): HA 3.555 3.555 3.838 -0.283 RESID 22 (R): C 177.320 177.320 178.128 -0.808 RESID 22 (R): CA 59.720 59.720 59.734 -0.014 RESID 22 (R): CB 28.932 28.932 29.718 -0.786 RESID 23 (D): N 118.730 118.730 119.328 -0.598 RESID 23 (D): HA 4.363 4.363 4.412 -0.049 RESID 23 (D): C 178.330 178.330 178.793 -0.463 RESID 23 (D): CA 56.950 56.950 57.343 -0.393 RESID 23 (D): CB 40.240 40.240 40.867 -0.627 RESID 24 (I): N 121.090 121.090 119.521 1.569 RESID 24 (I): HA 3.796 3.796 3.773 0.023 RESID 24 (I): C 178.250 178.250 177.913 0.337 RESID 24 (I): CA 64.150 64.150 64.835 -0.685 RESID 24 (I): CB 38.480 38.480 38.272 0.208 RESID 24 (I): H 7.910 7.910 8.205 -0.295 RESID 25 (I): N 121.406 121.406 117.329 4.077 RESID 25 (I): HA 3.646 3.646 3.864 -0.218 RESID 25 (I): C 176.800 176.800 176.751 0.049 RESID 25 (I): CA 65.700 65.700 63.036 2.663 RESID 25 (I): CB 38.190 38.190 38.945 -0.755 RESID 25 (I): H 8.476 8.476 8.117 0.359 RESID 26 (G): N 108.900 108.900 105.072 3.828 RESID 26 (G): C 173.710 173.710 172.247 1.463 RESID 26 (G): CA 44.330 44.330 44.691 -0.361 RESID 26 (G): H 8.016 8.016 7.795 0.221 RESID 27 (P): HA 4.338 4.338 4.709 -0.371 RESID 27 (P): C 177.200 177.200 177.131 0.069 RESID 27 (P): CA 64.686 64.686 63.516 1.170 RESID 27 (P): CB 32.200 32.200 32.030 0.170 RESID 28 (E): N 116.295 116.295 118.256 -1.961 RESID 28 (E): HA 4.270 4.270 4.188 0.082 RESID 28 (E): C 176.980 176.980 177.206 -0.226 RESID 28 (E): CA 57.740 57.740 58.449 -0.709 RESID 28 (E): CB 28.670 28.670 29.494 -0.824 RESID 29 (L): N 120.250 120.250 111.754 8.496 RESID 29 (L): HA 4.636 4.636 4.659 -0.023 RESID 29 (L): C 175.770 175.770 175.971 -0.201 RESID 29 (L): CA 55.800 55.800 55.472 0.328 RESID 29 (L): CB 45.100 45.100 43.676 1.424 RESID 29 (L): H 7.940 7.940 7.538 0.402 RESID 30 (V): N 118.693 118.693 121.254 -2.561 RESID 30 (V): HA 4.648 4.648 4.912 -0.264 RESID 30 (V): C 174.347 174.347 176.031 -1.684 RESID 30 (V): CA 60.868 60.868 61.427 -0.559 RESID 30 (V): CB 34.580 34.580 32.398 2.182 RESID 30 (V): H 7.434 7.434 8.018 -0.584 RESID 31 (T): N 123.800 123.800 122.096 1.704 RESID 31 (T): HA 4.362 4.362 4.529 -0.167 RESID 31 (T): C 172.964 172.964 173.405 -0.441 RESID 31 (T): CA 61.720 61.720 60.863 0.857 RESID 31 (T): CB 70.485 70.485 70.870 -0.385 RESID 31 (T): H 7.844 7.844 8.313 -0.469 RESID 32 (L): N 127.800 127.800 127.038 0.762 RESID 32 (L): HA 4.684 4.684 4.642 0.042 RESID 32 (L): C 176.600 176.600 176.519 0.081 RESID 32 (L): CA 55.155 55.155 55.227 -0.072 RESID 32 (L): CB 43.850 43.850 42.678 1.172 RESID 32 (L): H 8.660 8.660 8.589 0.071 RESID 33 (H): N 119.670 119.670 119.755 -0.085 RESID 33 (H): HA 4.400 4.400 4.811 -0.411 RESID 33 (H): C 171.667 171.667 173.258 -1.591 RESID 33 (H): CA 55.200 55.200 54.995 0.205 RESID 33 (H): CB 32.200 32.200 31.559 0.641 RESID 33 (H): H 9.060 9.060 8.785 0.275 RESID 34 (N): N 124.068 124.068 123.220 0.848 RESID 34 (N): HA 3.434 3.434 4.020 -0.586 RESID 34 (N): C 178.000 178.000 175.933 2.067 RESID 34 (N): CA 51.429 51.429 52.123 -0.694 RESID 34 (N): CB 38.560 38.560 39.081 -0.521 RESID 34 (N): H 8.780 8.780 8.200 0.580 RESID 35 (L): N 129.040 129.040 126.451 2.589 RESID 35 (L): HA 4.315 4.315 4.179 0.136 RESID 35 (L): C 177.700 177.700 177.887 -0.187 RESID 35 (L): CA 56.480 56.480 56.355 0.125 RESID 35 (L): CB 42.300 42.300 40.842 1.458 RESID 35 (L): H 8.821 8.821 8.383 0.438 RESID 36 (K): N 121.043 121.043 116.884 4.159 RESID 36 (K): HA 3.880 3.880 3.986 -0.106 RESID 36 (K): C 176.230 176.230 177.101 -0.871 RESID 36 (K): CA 59.420 59.420 58.521 0.899 RESID 36 (K): CB 33.270 33.270 32.501 0.769 RESID 37 (D): N 114.965 114.965 118.089 -3.124 RESID 37 (D): HA 4.777 4.777 4.799 -0.022 RESID 37 (D): C 175.440 175.440 175.992 -0.552 RESID 37 (D): CA 54.711 54.711 54.479 0.232 RESID 37 (D): CB 44.700 44.700 43.528 1.172 RESID 38 (D): N 121.650 121.650 121.686 -0.036 RESID 38 (D): HA 4.870 4.870 4.867 0.003 RESID 38 (D): C 174.852 174.852 176.005 -1.153 RESID 38 (D): CA 53.080 53.080 54.696 -1.616 RESID 38 (D): CB 42.110 42.110 42.273 -0.163 RESID 39 (S): N 115.207 115.207 118.123 -2.916 RESID 39 (S): HA 4.585 4.585 4.691 -0.106 RESID 39 (S): C 175.040 175.040 174.325 0.715 RESID 39 (S): CA 54.960 54.960 56.391 -1.431 RESID 39 (S): CB 64.720 64.720 63.579 1.141 RESID 39 (S): H 8.351 8.351 8.599 -0.248 RESID 40 (P): HA 4.005 4.005 4.296 -0.291 RESID 40 (P): C 176.730 176.730 177.811 -1.081 RESID 40 (P): CA 63.900 63.900 63.967 -0.067 RESID 40 (P): CB 31.400 31.400 31.747 -0.347 RESID 41 (K): N 121.150 121.150 119.992 1.158 RESID 41 (K): HA 3.912 3.912 3.994 -0.082 RESID 41 (K): C 179.600 179.600 178.469 1.131 RESID 41 (K): CA 58.200 58.200 59.428 -1.228 RESID 41 (K): CB 32.000 32.000 31.709 0.291 RESID 42 (L): N 118.103 118.103 116.522 1.581 RESID 42 (L): HA 4.037 4.037 4.230 -0.193 RESID 42 (L): C 178.760 178.760 178.810 -0.050 RESID 42 (L): CA 57.180 57.180 56.926 0.254 RESID 42 (L): CB 41.973 41.973 40.695 1.278 RESID 42 (L): H 7.600 7.600 7.496 0.104 RESID 43 (M): N 118.917 118.917 118.447 0.470 RESID 43 (M): HA 3.750 3.750 4.274 -0.524 RESID 43 (M): C 177.680 177.680 176.804 0.876 RESID 43 (M): CA 59.730 59.730 58.027 1.703 RESID 43 (M): CB 32.700 32.700 32.035 0.665 RESID 43 (M): H 8.202 8.202 8.031 0.171 RESID 44 (E): N 110.924 110.924 116.863 -5.939 RESID 44 (E): HA 3.740 3.740 4.247 -0.507 RESID 44 (E): C 178.130 178.130 178.894 -0.764 RESID 44 (E): CA 59.400 59.400 58.422 0.978 RESID 44 (E): CB 29.550 29.550 29.933 -0.383 RESID 45 (Q): N 115.756 115.756 118.396 -2.640 RESID 45 (Q): HA 4.183 4.183 4.015 0.168 RESID 45 (Q): C 175.414 175.414 177.145 -1.731 RESID 45 (Q): CA 56.180 56.180 57.588 -1.408 RESID 45 (Q): CB 28.600 28.600 29.035 -0.435 RESID 45 (Q): H 7.516 7.516 7.447 0.069 RESID 46 (Y): N 117.860 117.860 118.657 -0.797 RESID 46 (Y): HA 4.663 4.663 4.430 0.233 RESID 46 (Y): C 175.500 175.500 176.819 -1.319 RESID 46 (Y): CA 58.486 58.486 59.084 -0.598 RESID 46 (Y): CB 41.470 41.470 38.188 3.282 RESID 46 (Y): H 6.996 6.996 7.199 -0.203 RESID 47 (D): N 121.683 121.683 122.991 -1.308 RESID 47 (D): HA 4.700 4.700 4.801 -0.101 RESID 47 (D): C 175.610 175.610 174.826 0.784 RESID 47 (D): CA 56.700 56.700 55.287 1.413 RESID 47 (D): CB 43.000 43.000 41.918 1.082 RESID 48 (V): N 118.628 118.628 117.299 1.329 RESID 48 (V): HA 5.034 5.034 4.824 0.210 RESID 48 (V): C 174.190 174.190 174.138 0.052 RESID 48 (V): CA 60.190 60.190 61.112 -0.922 RESID 48 (V): CB 36.100 36.100 35.913 0.187 RESID 48 (V): H 7.628 7.628 7.321 0.307 RESID 49 (L): N 128.190 128.190 123.297 4.893 RESID 49 (L): HA 5.603 5.603 5.394 0.209 RESID 49 (L): C 174.880 174.880 175.435 -0.555 RESID 49 (L): CA 52.240 52.240 53.834 -1.594 RESID 49 (L): CB 45.340 45.340 46.519 -1.179 RESID 49 (L): H 9.407 9.407 8.909 0.498 RESID 50 (I): N 124.550 124.550 120.710 3.840 RESID 50 (I): HA 5.700 5.700 5.188 0.512 RESID 50 (I): C 175.300 175.300 174.586 0.714 RESID 50 (I): CA 59.864 59.864 60.859 -0.995 RESID 50 (I): CB 40.250 40.250 41.378 -1.128 RESID 50 (I): H 9.238 9.238 9.236 0.002 RESID 51 (L): N 127.460 127.460 128.312 -0.852 RESID 51 (L): HA 6.185 6.185 5.856 0.329 RESID 51 (L): C 174.544 174.544 175.943 -1.399 RESID 51 (L): CA 52.820 52.820 53.618 -0.798 RESID 51 (L): CB 43.637 43.637 45.999 -2.362 RESID 51 (L): H 9.228 9.228 9.151 0.077 RESID 52 (G): N 107.760 107.760 111.565 -3.805 RESID 52 (G): C 174.710 174.710 172.422 2.288 RESID 52 (G): CA 43.870 43.870 43.965 -0.095 RESID 52 (G): H 8.860 8.860 9.112 -0.252 RESID 53 (I): N 123.890 123.890 120.255 3.635 RESID 53 (I): HA 5.270 5.270 4.852 0.418 RESID 53 (I): C 172.630 172.630 173.209 -0.579 RESID 53 (I): CA 56.680 56.680 56.690 -0.010 RESID 53 (I): CB 44.160 44.160 40.486 3.674 RESID 53 (I): H 8.458 8.458 8.077 0.381 RESID 54 (P): HA 5.388 5.388 4.898 0.490 RESID 54 (P): C 175.000 175.000 176.358 -1.358 RESID 54 (P): CA 61.600 61.600 61.838 -0.238 RESID 54 (P): CB 32.300 32.300 33.024 -0.724 RESID 55 (T): N 112.754 112.754 117.097 -4.343 RESID 55 (T): HA 4.452 4.452 4.871 -0.419 RESID 55 (T): C 172.480 172.480 174.060 -1.580 RESID 55 (T): CA 62.350 62.350 63.046 -0.696 RESID 55 (T): CB 70.230 70.230 70.171 0.059 RESID 55 (T): H 6.523 6.523 7.950 -1.427 RESID 56 (W): N 130.044 130.044 127.316 2.728 RESID 56 (W): HA 2.715 2.715 4.561 -1.846 RESID 56 (W): C 172.890 172.890 175.402 -2.512 RESID 56 (W): CA 56.650 56.650 56.285 0.365 RESID 56 (W): CB 33.000 33.000 31.798 1.202 RESID 56 (W): H 8.450 8.450 8.762 -0.312 RESID 57 (D): N 115.275 115.275 121.136 -5.861 RESID 57 (D): HA 4.352 4.352 3.845 0.507 RESID 57 (D): C 173.660 173.660 174.718 -1.058 RESID 57 (D): CA 56.230 56.230 55.142 1.088 RESID 57 (D): CB 40.170 40.170 39.742 0.428 RESID 58 (F): N 112.840 112.840 117.122 -4.282 RESID 58 (F): HA 3.324 3.324 3.441 -0.117 RESID 58 (F): C 175.730 175.730 176.250 -0.520 RESID 58 (F): CA 58.823 58.823 57.512 1.311 RESID 58 (F): CB 34.754 34.754 36.983 -2.229 RESID 58 (F): H 7.640 7.640 7.427 0.213 RESID 59 (G): N 104.940 104.940 106.178 -1.238 RESID 59 (G): C 173.750 173.750 174.622 -0.872 RESID 59 (G): CA 46.290 46.290 45.152 1.138 RESID 59 (G): H 8.024 8.024 8.708 -0.684 RESID 60 (E): N 120.045 120.045 119.501 0.544 RESID 60 (E): HA 4.413 4.413 4.470 -0.057 RESID 60 (E): C 176.050 176.050 175.958 0.092 RESID 60 (E): CA 54.620 54.620 55.699 -1.079 RESID 60 (E): CB 30.610 30.610 31.071 -0.461 RESID 61 (I): N 120.790 120.790 120.691 0.099 RESID 61 (I): HA 3.467 3.467 4.216 -0.749 RESID 61 (I): C 175.130 175.130 176.141 -1.011 RESID 61 (I): CA 61.547 61.547 60.843 0.704 RESID 61 (I): CB 38.850 38.850 39.286 -0.437 RESID 61 (I): H 8.200 8.200 8.426 -0.226 RESID 62 (Q): N 124.520 124.520 124.540 -0.020 RESID 62 (Q): HA 3.956 3.956 4.200 -0.244 RESID 62 (Q): C 177.160 177.160 176.983 0.177 RESID 62 (Q): CA 57.610 57.610 55.790 1.820 RESID 62 (Q): CB 27.650 27.650 30.238 -2.588 RESID 62 (Q): H 5.667 5.667 8.885 -3.218 RESID 63 (E): N 124.570 124.570 125.793 -1.223 RESID 63 (E): HA 3.986 3.986 4.211 -0.225 RESID 63 (E): C 177.300 177.300 177.263 0.037 RESID 63 (E): CA 60.720 60.720 58.944 1.776 RESID 63 (E): CB 30.120 30.120 29.235 0.885 RESID 64 (D): N 119.060 119.060 119.571 -0.511 RESID 64 (D): HA 4.620 4.620 4.424 0.196 RESID 64 (D): C 179.180 179.180 177.304 1.876 RESID 64 (D): CA 57.950 57.950 57.059 0.891 RESID 64 (D): CB 40.950 40.950 40.175 0.775 RESID 65 (W): N 121.070 121.070 120.945 0.125 RESID 65 (W): HA 4.340 4.340 4.531 -0.191 RESID 65 (W): C 178.970 178.970 178.109 0.861 RESID 65 (W): CA 60.820 60.820 60.675 0.145 RESID 65 (W): CB 30.400 30.400 30.573 -0.173 RESID 65 (W): H 7.350 7.350 8.077 -0.727 RESID 66 (E): N 120.900 120.900 119.067 1.833 RESID 66 (E): HA 3.840 3.840 3.894 -0.054 RESID 66 (E): C 178.750 178.750 179.126 -0.376 RESID 66 (E): CA 60.000 60.000 59.502 0.498 RESID 66 (E): CB 28.860 28.860 29.287 -0.427 RESID 67 (A): N 119.130 119.130 119.984 -0.854 RESID 67 (A): HA 4.253 4.253 4.243 0.010 RESID 67 (A): C 179.410 179.410 179.081 0.329 RESID 67 (A): CA 54.580 54.580 54.744 -0.164 RESID 67 (A): CB 18.810 18.810 18.870 -0.060 RESID 67 (A): H 7.640 7.640 8.167 -0.527 RESID 68 (V): N 106.845 106.845 111.195 -4.350 RESID 68 (V): HA 4.810 4.810 4.504 0.306 RESID 68 (V): C 176.750 176.750 177.234 -0.484 RESID 68 (V): CA 59.610 59.610 62.476 -2.866 RESID 68 (V): CB 32.620 32.620 32.674 -0.054 RESID 68 (V): H 7.219 7.219 7.572 -0.353 RESID 69 (W): N 127.630 127.630 124.251 3.379 RESID 69 (W): HA 4.238 4.238 4.294 -0.056 RESID 69 (W): C 178.670 178.670 177.121 1.549 RESID 69 (W): CA 61.220 61.220 62.700 -1.480 RESID 69 (W): CB 31.630 31.630 29.870 1.760 RESID 69 (W): H 7.832 7.832 8.610 -0.778 RESID 70 (D): N 114.544 114.544 118.235 -3.691 RESID 70 (D): HA 4.522 4.522 4.464 0.058 RESID 70 (D): C 178.670 178.670 179.013 -0.343 RESID 70 (D): CA 56.000 56.000 57.239 -1.238 RESID 70 (D): CB 39.850 39.850 41.000 -1.150 RESID 71 (Q): N 120.040 120.040 119.545 0.495 RESID 71 (Q): HA 4.184 4.184 4.110 0.074 RESID 71 (Q): C 178.910 178.910 178.829 0.081 RESID 71 (Q): CA 57.610 57.610 58.408 -0.798 RESID 71 (Q): CB 29.100 29.100 28.817 0.283 RESID 71 (Q): H 7.995 7.995 7.718 0.277 RESID 72 (L): N 117.400 117.400 118.108 -0.708 RESID 72 (L): HA 3.813 3.813 3.981 -0.168 RESID 72 (L): C 178.650 178.650 178.095 0.555 RESID 72 (L): CA 57.200 57.200 57.048 0.152 RESID 72 (L): CB 41.410 41.410 41.420 -0.010 RESID 72 (L): H 7.450 7.450 7.768 -0.318 RESID 73 (D): N 115.750 115.750 117.661 -1.911 RESID 73 (D): HA 4.168 4.168 4.418 -0.250 RESID 73 (D): C 177.560 177.560 177.484 0.076 RESID 73 (D): CA 57.400 57.400 56.425 0.975 RESID 73 (D): CB 40.100 40.100 41.488 -1.388 RESID 74 (D): N 117.223 117.223 119.859 -2.636 RESID 74 (D): HA 4.703 4.703 4.574 0.129 RESID 74 (D): C 176.388 176.388 177.165 -0.777 RESID 74 (D): CA 54.500 54.500 55.205 -0.705 RESID 74 (D): CB 41.700 41.700 41.561 0.139 RESID 75 (L): N 118.316 118.316 119.614 -1.298 RESID 75 (L): HA 4.285 4.285 4.380 -0.095 RESID 75 (L): C 176.820 176.820 175.911 0.909 RESID 75 (L): CA 54.400 54.400 54.568 -0.168 RESID 75 (L): CB 43.280 43.280 42.401 0.879 RESID 75 (L): H 6.960 6.960 7.410 -0.450 RESID 76 (N): N 123.045 123.045 118.094 4.951 RESID 76 (N): HA 4.890 4.890 5.078 -0.188 RESID 76 (N): C 174.950 174.950 174.883 0.067 RESID 76 (N): CA 52.050 52.050 52.472 -0.422 RESID 76 (N): CB 37.500 37.500 38.899 -1.399 RESID 76 (N): H 9.890 9.890 8.722 1.168 RESID 77 (L): N 123.494 123.494 123.114 0.380 RESID 77 (L): HA 4.370 4.370 4.520 -0.150 RESID 77 (L): C 175.040 175.040 176.101 -1.061 RESID 77 (L): CA 52.250 52.250 53.969 -1.719 RESID 77 (L): CB 42.900 42.900 42.601 0.299 RESID 77 (L): H 8.730 8.730 8.134 0.596 RESID 78 (E): N 120.870 120.870 121.238 -0.368 RESID 78 (E): HA 3.900 3.900 4.534 -0.634 RESID 78 (E): C 178.660 178.660 177.921 0.739 RESID 78 (E): CA 58.760 58.760 56.922 1.838 RESID 78 (E): CB 29.400 29.400 28.545 0.855 RESID 79 (G): N 113.240 113.240 113.897 -0.657 RESID 79 (G): C 174.460 174.460 173.576 0.884 RESID 79 (G): CA 45.430 45.430 45.503 -0.073 RESID 79 (G): H 8.474 8.474 8.720 -0.246 RESID 80 (K): N 120.295 120.295 117.958 2.337 RESID 80 (K): HA 4.358 4.358 4.750 -0.392 RESID 80 (K): C 175.360 175.360 175.276 0.084 RESID 80 (K): CA 56.970 56.970 54.252 2.718 RESID 80 (K): CB 33.200 33.200 35.322 -2.122 RESID 81 (I): N 122.400 122.400 121.259 1.141 RESID 81 (I): HA 4.793 4.793 4.720 0.073 RESID 81 (I): C 174.760 174.760 175.448 -0.688 RESID 81 (I): CA 59.830 59.830 61.411 -1.581 RESID 81 (I): CB 38.700 38.700 39.027 -0.327 RESID 81 (I): H 7.400 7.400 7.882 -0.482 RESID 82 (V): N 127.840 127.840 125.431 2.409 RESID 82 (V): HA 5.262 5.262 4.997 0.265 RESID 82 (V): C 172.724 172.724 174.314 -1.590 RESID 82 (V): CA 60.410 60.410 60.650 -0.240 RESID 82 (V): CB 35.400 35.400 35.715 -0.315 RESID 82 (V): H 8.790 8.790 8.840 -0.050 RESID 83 (A): N 131.347 131.347 129.339 2.008 RESID 83 (A): HA 5.382 5.382 5.438 -0.056 RESID 83 (A): C 175.750 175.750 176.291 -0.541 RESID 83 (A): CA 49.870 49.870 50.051 -0.181 RESID 83 (A): CB 23.450 23.450 21.257 2.193 RESID 83 (A): H 9.300 9.300 9.003 0.297 RESID 84 (L): N 124.200 124.200 126.320 -2.120 RESID 84 (L): HA 5.520 5.520 5.698 -0.178 RESID 84 (L): C 175.760 175.760 176.797 -1.037 RESID 84 (L): CA 53.500 53.500 53.803 -0.303 RESID 84 (L): CB 44.900 44.900 43.563 1.337 RESID 84 (L): H 10.287 10.287 9.073 1.214 RESID 85 (Y): N 115.912 115.912 118.947 -3.035 RESID 85 (Y): HA 4.960 4.960 5.326 -0.366 RESID 85 (Y): C 172.372 172.372 173.785 -1.413 RESID 85 (Y): CA 56.100 56.100 55.167 0.933 RESID 85 (Y): CB 43.030 43.030 41.576 1.454 RESID 85 (Y): H 9.257 9.257 8.877 0.380 RESID 86 (G): N 107.800 107.800 105.835 1.965 RESID 86 (G): C 170.330 170.330 171.458 -1.128 RESID 86 (G): CA 44.370 44.370 44.823 -0.453 RESID 86 (G): H 9.027 9.027 8.656 0.371 RESID 87 (L): N 123.458 123.458 118.441 5.017 RESID 87 (L): HA 5.465 5.465 5.186 0.279 RESID 87 (L): C 178.100 178.100 175.818 2.282 RESID 87 (L): CA 53.590 53.590 52.999 0.591 RESID 87 (L): CB 45.340 45.340 45.566 -0.226 RESID 87 (L): H 6.580 6.580 7.713 -1.133 RESID 88 (G): N 108.966 108.966 107.578 1.388 RESID 88 (G): C 172.820 172.820 171.753 1.067 RESID 88 (G): CA 46.660 46.660 45.088 1.572 RESID 88 (G): H 8.070 8.070 8.129 -0.059 RESID 89 (D): N 121.150 121.150 116.787 4.363 RESID 89 (D): HA 5.246 5.246 5.133 0.113 RESID 89 (D): C 176.220 176.220 176.233 -0.013 RESID 89 (D): CA 52.470 52.470 53.049 -0.579 RESID 89 (D): CB 42.480 42.480 44.081 -1.601 RESID 90 (Q): N 123.970 123.970 122.911 1.059 RESID 90 (Q): HA 3.488 3.488 4.319 -0.831 RESID 90 (Q): C 173.646 173.646 176.510 -2.864 RESID 90 (Q): CA 58.310 58.310 57.500 0.810 RESID 90 (Q): CB 28.210 28.210 28.824 -0.614 RESID 90 (Q): H 8.623 8.623 8.833 -0.210 RESID 91 (L): N 118.017 118.017 120.511 -2.494 RESID 91 (L): HA 4.375 4.375 4.074 0.301 RESID 91 (L): C 180.160 180.160 178.575 1.585 RESID 91 (L): CA 56.060 56.060 56.570 -0.510 RESID 91 (L): CB 41.550 41.550 41.977 -0.427 RESID 91 (L): H 7.046 7.046 8.906 -1.860 RESID 92 (G): N 110.028 110.028 103.720 6.308 RESID 92 (G): C 174.912 174.912 174.519 0.393 RESID 92 (G): CA 46.180 46.180 44.996 1.183 RESID 92 (G): H 9.238 9.238 8.688 0.550 RESID 93 (Y): N 115.910 115.910 119.171 -3.261 RESID 93 (Y): HA 5.009 5.009 5.377 -0.368 RESID 93 (Y): C 176.850 176.850 176.985 -0.135 RESID 93 (Y): CA 56.730 56.730 56.336 0.394 RESID 93 (Y): CB 38.130 38.130 38.881 -0.751 RESID 93 (Y): H 6.962 6.962 7.660 -0.698 RESID 94 (G): N 111.630 111.630 110.459 1.171 RESID 94 (G): C 177.777 177.777 175.861 1.916 RESID 94 (G): CA 50.030 50.030 47.404 2.627 RESID 94 (G): H 7.835 7.835 8.138 -0.303 RESID 95 (E): N 122.450 122.450 120.465 1.985 RESID 95 (E): HA 3.918 3.918 3.906 0.012 RESID 95 (E): C 175.300 175.300 176.787 -1.487 RESID 95 (E): CA 58.100 58.100 58.483 -0.383 RESID 95 (E): CB 27.511 27.511 28.246 -0.735 RESID 96 (W): N 118.790 118.790 117.047 1.743 RESID 96 (W): HA 5.444 5.444 4.923 0.521 RESID 96 (W): C 179.280 179.280 176.015 3.265 RESID 96 (W): CA 57.015 57.015 55.767 1.248 RESID 96 (W): CB 30.020 30.020 29.890 0.131 RESID 96 (W): H 8.070 8.070 8.161 -0.091 RESID 97 (F): N 128.067 128.067 123.649 4.418 RESID 97 (F): HA 5.305 5.305 4.332 0.973 RESID 97 (F): C 173.227 173.227 176.005 -2.778 RESID 97 (F): CA 56.720 56.720 59.720 -3.000 RESID 97 (F): CB 39.940 39.940 39.435 0.505 RESID 97 (F): H 7.165 7.165 8.363 -1.198 RESID 98 (L): N 114.306 114.306 124.470 -10.164 RESID 98 (L): HA 3.490 3.490 3.675 -0.185 RESID 98 (L): C 179.365 179.365 177.400 1.965 RESID 98 (L): CA 55.460 55.460 55.606 -0.146 RESID 98 (L): CB 38.230 38.230 38.782 -0.552 RESID 98 (L): H 7.453 7.453 8.680 -1.227 RESID 99 (D): N 122.354 122.354 120.673 1.681 RESID 99 (D): HA 3.933 3.933 4.311 -0.378 RESID 99 (D): C 178.800 178.800 177.170 1.630 RESID 99 (D): CA 59.180 59.180 57.868 1.312 RESID 99 (D): CB 40.430 40.430 41.456 -1.026 RESID 100 (A): N 118.568 118.568 122.030 -3.462 RESID 100 (A): HA 3.840 3.840 4.058 -0.218 RESID 100 (A): C 178.500 178.500 179.335 -0.835 RESID 100 (A): CA 54.916 54.916 55.136 -0.220 RESID 100 (A): CB 19.660 19.660 18.291 1.369 RESID 100 (A): H 8.682 8.682 7.797 0.885 RESID 101 (L): N 118.815 118.815 120.537 -1.722 RESID 101 (L): HA 3.680 3.680 3.961 -0.281 RESID 101 (L): C 178.930 178.930 178.918 0.012 RESID 101 (L): CA 57.700 57.700 57.777 -0.077 RESID 101 (L): CB 42.400 42.400 41.544 0.856 RESID 101 (L): H 6.637 6.637 7.251 -0.614 RESID 102 (G): N 103.700 103.700 106.410 -2.710 RESID 102 (G): C 175.530 175.530 176.127 -0.597 RESID 102 (G): CA 48.000 48.000 47.307 0.693 RESID 102 (G): H 7.330 7.330 8.062 -0.732 RESID 103 (M): N 120.330 120.330 121.669 -1.339 RESID 103 (M): HA 4.254 4.254 4.241 0.013 RESID 103 (M): C 179.688 179.688 178.634 1.054 RESID 103 (M): CA 59.615 59.615 59.615 -0.000 RESID 103 (M): CB 33.290 33.290 32.606 0.684 RESID 103 (M): H 8.407 8.407 7.982 0.425 RESID 104 (L): N 123.450 123.450 119.949 3.501 RESID 104 (L): HA 4.196 4.196 3.705 0.491 RESID 104 (L): C 177.620 177.620 178.829 -1.209 RESID 104 (L): CA 57.970 57.970 57.958 0.012 RESID 104 (L): CB 41.300 41.300 41.295 0.004 RESID 104 (L): H 8.330 8.330 8.667 -0.337 RESID 105 (H): N 119.040 119.040 119.248 -0.208 RESID 105 (H): HA 3.877 3.877 4.118 -0.241 RESID 105 (H): C 177.100 177.100 177.058 0.042 RESID 105 (H): CA 60.970 60.970 60.630 0.341 RESID 105 (H): CB 28.593 28.593 29.730 -1.137 RESID 105 (H): H 8.050 8.050 8.505 -0.455 RESID 106 (D): N 119.950 119.950 119.207 0.743 RESID 106 (D): HA 4.330 4.330 4.353 -0.023 RESID 106 (D): C 179.300 179.300 178.407 0.893 RESID 106 (D): CA 57.810 57.810 57.303 0.507 RESID 106 (D): CB 40.400 40.400 41.154 -0.754 RESID 107 (K): N 122.060 122.060 120.020 2.040 RESID 107 (K): HA 4.133 4.133 4.058 0.075 RESID 107 (K): C 178.100 178.100 179.449 -1.349 RESID 107 (K): CA 58.200 58.200 58.697 -0.497 RESID 107 (K): CB 32.360 32.360 32.150 0.210 RESID 108 (L): N 115.610 115.610 118.035 -2.425 RESID 108 (L): HA 4.068 4.068 4.123 -0.055 RESID 108 (L): C 178.866 178.866 178.291 0.575 RESID 108 (L): CA 55.954 55.954 56.959 -1.005 RESID 108 (L): CB 42.160 42.160 41.556 0.604 RESID 108 (L): H 7.828 7.828 8.495 -0.667 RESID 109 (S): N 116.362 116.362 115.246 1.116 RESID 109 (S): HA 4.299 4.299 4.251 0.048 RESID 109 (S): C 175.660 175.660 176.868 -1.208 RESID 109 (S): CA 62.350 62.350 61.313 1.037 RESID 109 (S): CB 62.815 62.815 62.954 -0.139 RESID 109 (S): H 8.278 8.278 8.614 -0.336 RESID 110 (T): N 110.230 110.230 115.712 -5.482 RESID 110 (T): HA 4.615 4.615 4.206 0.409 RESID 110 (T): C 175.990 175.990 175.427 0.563 RESID 110 (T): CA 62.090 62.090 64.410 -2.320 RESID 110 (T): CB 68.800 68.800 68.550 0.250 RESID 110 (T): H 7.211 7.211 7.834 -0.623 RESID 111 (K): N 119.900 119.900 119.418 0.482 RESID 111 (K): HA 4.512 4.512 4.456 0.056 RESID 111 (K): C 176.916 176.916 176.621 0.295 RESID 111 (K): CA 55.654 55.654 55.777 -0.123 RESID 111 (K): CB 30.843 30.843 31.759 -0.916 RESID 112 (G): N 107.910 107.910 108.004 -0.094 RESID 112 (G): C 176.250 176.250 174.140 2.110 RESID 112 (G): CA 47.040 47.040 45.602 1.438 RESID 112 (G): H 8.366 8.366 7.559 0.807 RESID 113 (V): N 113.530 113.530 114.507 -0.977 RESID 113 (V): HA 4.474 4.474 4.332 0.142 RESID 113 (V): C 174.630 174.630 174.735 -0.105 RESID 113 (V): CA 59.450 59.450 60.781 -1.331 RESID 113 (V): CB 32.550 32.550 32.714 -0.164 RESID 113 (V): H 6.903 6.903 6.958 -0.055 RESID 114 (K): N 123.020 123.020 119.761 3.259 RESID 114 (K): HA 4.505 4.505 4.508 -0.003 RESID 114 (K): C 175.000 175.000 174.663 0.337 RESID 114 (K): CA 54.200 54.200 54.655 -0.455 RESID 114 (K): CB 33.340 33.340 34.444 -1.104 RESID 115 (F): N 123.290 123.290 120.284 3.006 RESID 115 (F): HA 5.713 5.713 5.758 -0.045 RESID 115 (F): C 177.605 177.605 176.115 1.490 RESID 115 (F): CA 58.610 58.610 56.834 1.776 RESID 115 (F): CB 41.000 41.000 41.971 -0.971 RESID 115 (F): H 8.494 8.494 8.449 0.045 RESID 116 (V): N 115.790 115.790 113.045 2.745 RESID 116 (V): HA 4.492 4.492 4.538 -0.046 RESID 116 (V): C 175.414 175.414 176.055 -0.641 RESID 116 (V): CA 58.986 58.986 59.456 -0.470 RESID 116 (V): CB 34.100 34.100 34.627 -0.527 RESID 116 (V): H 8.889 8.889 8.591 0.298 RESID 117 (G): N 108.300 108.300 107.208 1.092 RESID 117 (G): C 176.180 176.180 174.876 1.304 RESID 117 (G): CA 47.800 47.800 45.415 2.385 RESID 117 (G): H 9.810 9.810 8.687 1.123 RESID 118 (Y): N 120.050 120.050 119.871 0.179 RESID 118 (Y): HA 4.954 4.954 4.828 0.126 RESID 118 (Y): C 177.450 177.450 176.177 1.273 RESID 118 (Y): CA 56.240 56.240 57.463 -1.223 RESID 118 (Y): CB 36.110 36.110 38.807 -2.697 RESID 118 (Y): H 8.592 8.592 7.461 1.131 RESID 119 (W): N 125.500 125.500 123.168 2.332 RESID 119 (W): HA 6.028 6.028 5.145 0.883 RESID 119 (W): C 173.090 173.090 174.399 -1.309 RESID 119 (W): CA 53.900 53.900 54.372 -0.472 RESID 119 (W): CB 36.250 36.250 32.839 3.412 RESID 119 (W): H 7.926 7.926 8.247 -0.321 RESID 120 (P): HA 4.810 4.810 4.734 0.076 RESID 120 (P): CA 63.680 63.680 62.932 0.748 RESID 120 (P): CB 32.250 32.250 32.224 0.026 RESID 121 (T): N 109.114 109.114 112.501 -3.387 RESID 121 (T): HA 4.142 4.142 3.461 0.681 RESID 121 (T): C 176.300 176.300 175.117 1.183 RESID 121 (T): CA 61.230 61.230 62.514 -1.284 RESID 121 (T): CB 69.890 69.890 68.450 1.440 RESID 121 (T): H 7.356 7.356 8.350 -0.994 RESID 122 (E): N 123.980 123.980 121.785 2.195 RESID 122 (E): HA 4.238 4.238 4.012 0.226 RESID 122 (E): C 177.830 177.830 177.709 0.121 RESID 122 (E): CA 58.230 58.230 57.632 0.598 RESID 122 (E): CB 29.770 29.770 29.821 -0.051 RESID 123 (G): N 114.570 114.570 112.553 2.017 RESID 123 (G): C 173.700 173.700 174.251 -0.551 RESID 123 (G): CA 45.400 45.400 45.420 -0.020 RESID 123 (G): H 9.181 9.181 8.844 0.337 RESID 124 (Y): N 118.923 118.923 120.391 -1.468 RESID 124 (Y): HA 5.310 5.310 4.607 0.703 RESID 124 (Y): C 175.680 175.680 175.466 0.214 RESID 124 (Y): CA 56.470 56.470 58.912 -2.442 RESID 124 (Y): CB 41.000 41.000 40.121 0.879 RESID 124 (Y): H 7.877 7.877 7.678 0.199 RESID 125 (E): N 124.890 124.890 121.010 3.880 RESID 125 (E): HA 4.700 4.700 4.593 0.107 RESID 125 (E): C 172.880 172.880 175.241 -2.361 RESID 125 (E): CA 55.430 55.430 55.889 -0.459 RESID 125 (E): CB 31.420 31.420 31.798 -0.378 RESID 126 (F): N 119.166 119.166 120.621 -1.455 RESID 126 (F): HA 4.809 4.809 4.440 0.369 RESID 126 (F): C 173.750 173.750 174.592 -0.842 RESID 126 (F): CA 56.790 56.790 58.234 -1.444 RESID 126 (F): CB 40.050 40.050 38.894 1.156 RESID 126 (F): H 7.716 7.716 7.965 -0.249 RESID 127 (T): N 106.800 106.800 114.884 -8.084 RESID 127 (T): HA 4.400 4.400 3.316 1.084 RESID 127 (T): C 175.300 175.300 174.032 1.268 RESID 127 (T): CA 61.100 61.100 63.137 -2.037 RESID 127 (T): CB 70.600 70.600 68.015 2.585 RESID 127 (T): H 7.220 7.220 6.469 0.751 RESID 128 (S): N 118.360 118.360 115.460 2.900 RESID 128 (S): HA 4.680 4.680 4.530 0.150 RESID 128 (S): C 175.720 175.720 173.943 1.777 RESID 128 (S): CA 56.250 56.250 56.872 -0.622 RESID 128 (S): CB 65.635 65.635 64.383 1.252 RESID 128 (S): H 7.411 7.411 8.150 -0.739 RESID 129 (P): HA 4.775 4.775 4.563 0.212 RESID 129 (P): CA 62.500 62.500 64.115 -1.615 RESID 129 (P): CB 32.400 32.400 32.300 0.100 RESID 130 (K): N 122.014 122.014 119.239 2.775 RESID 130 (K): HA 4.233 4.233 4.434 -0.201 RESID 130 (K): CA 61.700 61.700 59.472 2.228 RESID 130 (K): CB 30.570 30.570 30.743 -0.173 RESID 131 (P): HA 4.518 4.518 4.497 0.021 RESID 131 (P): C 174.000 174.000 175.022 -1.022 RESID 131 (P): CA 64.700 64.700 62.851 1.849 RESID 131 (P): CB 31.200 31.200 29.979 1.221 RESID 132 (V): N 113.260 113.260 116.420 -3.160 RESID 132 (V): HA 5.200 5.200 4.884 0.316 RESID 132 (V): C 175.210 175.210 174.871 0.339 RESID 132 (V): CA 59.620 59.620 60.219 -0.599 RESID 132 (V): CB 34.980 34.980 36.038 -1.058 RESID 132 (V): H 6.697 6.697 7.556 -0.859 RESID 133 (I): N 119.940 119.940 118.227 1.713 RESID 133 (I): HA 4.380 4.380 4.506 -0.126 RESID 133 (I): C 175.440 175.440 175.239 0.201 RESID 133 (I): CA 60.450 60.450 59.001 1.450 RESID 133 (I): CB 42.100 42.100 40.035 2.065 RESID 133 (I): H 8.756 8.756 8.647 0.109 RESID 134 (A): N 122.632 122.632 123.926 -1.294 RESID 134 (A): HA 3.960 3.960 3.924 0.036 RESID 134 (A): C 178.312 178.312 177.238 1.074 RESID 134 (A): CA 53.080 53.080 54.608 -1.528 RESID 134 (A): CB 16.836 16.836 17.245 -0.409 RESID 134 (A): H 8.523 8.523 8.504 0.019 RESID 135 (D): N 117.366 117.366 122.712 -5.346 RESID 135 (D): HA 4.252 4.252 4.668 -0.416 RESID 135 (D): C 176.387 176.387 176.655 -0.268 RESID 135 (D): CA 55.210 55.210 53.364 1.846 RESID 135 (D): CB 39.700 39.700 41.245 -1.545 RESID 136 (G): N 104.310 104.310 108.057 -3.747 RESID 136 (G): C 174.922 174.922 174.922 0.000 RESID 136 (G): CA 45.100 45.100 45.381 -0.281 RESID 136 (G): H 7.610 7.610 8.323 -0.713 RESID 137 (Q): N 118.784 118.784 117.705 1.079 RESID 137 (Q): HA 4.055 4.055 4.428 -0.373 RESID 137 (Q): C 176.390 176.390 175.450 0.940 RESID 137 (Q): CA 57.640 57.640 55.809 1.831 RESID 137 (Q): CB 30.230 30.230 30.228 0.002 RESID 137 (Q): H 7.870 7.870 7.883 -0.013 RESID 138 (L): N 118.040 118.040 115.846 2.194 RESID 138 (L): HA 4.987 4.987 4.987 0.000 RESID 138 (L): C 175.913 175.913 175.046 0.867 RESID 138 (L): CA 53.600 53.600 53.209 0.391 RESID 138 (L): CB 46.400 46.400 44.962 1.438 RESID 138 (L): H 7.356 7.356 7.189 0.167 RESID 139 (F): N 119.060 119.060 119.458 -0.398 RESID 139 (F): HA 5.310 5.310 4.936 0.374 RESID 139 (F): C 178.780 178.780 177.485 1.295 RESID 139 (F): CA 56.850 56.850 56.908 -0.058 RESID 139 (F): CB 43.460 43.460 40.022 3.438 RESID 139 (F): H 10.094 10.094 8.903 1.191 RESID 140 (V): N 109.690 109.690 114.656 -4.966 RESID 140 (V): HA 3.481 3.481 3.371 0.110 RESID 140 (V): C 172.790 172.790 175.439 -2.649 RESID 140 (V): CA 62.000 62.000 63.356 -1.356 RESID 140 (V): CB 30.550 30.550 30.878 -0.328 RESID 140 (V): H 7.470 7.470 8.124 -0.654 RESID 141 (G): N 107.060 107.060 105.372 1.688 RESID 141 (G): C 171.513 171.513 172.506 -0.993 RESID 141 (G): CA 45.430 45.430 44.584 0.846 RESID 141 (G): H 7.137 7.137 7.321 -0.184 RESID 142 (L): N 117.863 117.863 120.298 -2.435 RESID 142 (L): HA 2.975 2.975 4.238 -1.263 RESID 142 (L): C 173.640 173.640 175.154 -1.514 RESID 142 (L): CA 55.920 55.920 54.645 1.275 RESID 142 (L): CB 37.550 37.550 42.401 -4.851 RESID 142 (L): H 7.517 7.517 7.705 -0.188 RESID 143 (A): N 126.990 126.990 129.425 -2.435 RESID 143 (A): HA 4.277 4.277 4.326 -0.049 RESID 143 (A): C 175.730 175.730 175.805 -0.075 RESID 143 (A): CA 49.440 49.440 50.324 -0.884 RESID 143 (A): CB 23.310 23.310 19.062 4.248 RESID 143 (A): H 5.186 5.186 8.229 -3.043 RESID 144 (L): N 125.477 125.477 124.128 1.349 RESID 144 (L): HA 4.780 4.780 4.643 0.137 RESID 144 (L): C 174.473 174.473 174.969 -0.496 RESID 144 (L): CA 53.240 53.240 53.749 -0.509 RESID 144 (L): CB 45.300 45.300 45.124 0.176 RESID 144 (L): H 8.758 8.758 8.193 0.565 RESID 145 (D): N 118.915 118.915 118.940 -0.025 RESID 145 (D): HA 5.532 5.532 5.137 0.395 RESID 145 (D): C 176.470 176.470 176.156 0.314 RESID 145 (D): CA 52.630 52.630 53.129 -0.499 RESID 145 (D): CB 43.000 43.000 43.955 -0.954 RESID 146 (E): N 124.813 124.813 124.352 0.461 RESID 146 (E): HA 4.376 4.376 4.503 -0.127 RESID 146 (E): C 177.290 177.290 176.493 0.797 RESID 146 (E): CA 56.120 56.120 56.015 0.105 RESID 146 (E): CB 30.150 30.150 29.143 1.007 RESID 147 (T): N 118.328 118.328 114.087 4.241 RESID 147 (T): HA 4.200 4.200 4.641 -0.441 RESID 147 (T): C 175.683 175.683 174.406 1.277 RESID 147 (T): CA 66.250 66.250 63.014 3.236 RESID 147 (T): CB 69.600 69.600 69.562 0.038 RESID 147 (T): H 8.562 8.562 8.895 -0.333 RESID 148 (N): N 115.550 115.550 118.019 -2.469 RESID 148 (N): HA 4.987 4.987 4.850 0.137 RESID 148 (N): C 175.870 175.870 176.111 -0.241 RESID 148 (N): CA 53.700 53.700 54.328 -0.628 RESID 148 (N): CB 41.880 41.880 40.222 1.658 RESID 148 (N): H 9.118 9.118 8.787 0.331 RESID 149 (Q): N 117.400 117.400 119.546 -2.146 RESID 149 (Q): HA 4.843 4.843 4.290 0.553 RESID 149 (Q): C 177.780 177.780 176.899 0.881 RESID 149 (Q): CA 53.900 53.900 55.700 -1.800 RESID 149 (Q): CB 29.300 29.300 29.065 0.235 RESID 149 (Q): H 7.555 7.555 8.418 -0.863 RESID 150 (Y): N 120.674 120.674 117.249 3.425 RESID 150 (Y): HA 4.528 4.528 4.175 0.353 RESID 150 (Y): C 177.830 177.830 176.316 1.514 RESID 150 (Y): CA 58.487 58.487 58.245 0.242 RESID 150 (Y): CB 36.600 36.600 36.799 -0.199 RESID 150 (Y): H 6.983 6.983 7.815 -0.832 RESID 151 (D): N 120.810 120.810 119.626 1.184 RESID 151 (D): HA 4.515 4.515 4.657 -0.142 RESID 151 (D): C 176.400 176.400 177.534 -1.134 RESID 151 (D): CA 55.400 55.400 55.979 -0.579 RESID 151 (D): CB 39.080 39.080 41.424 -2.344 RESID 152 (L): N 118.083 118.083 114.916 3.167 RESID 152 (L): HA 4.676 4.676 4.728 -0.052 RESID 152 (L): C 178.470 178.470 177.805 0.665 RESID 152 (L): CA 54.600 54.600 55.623 -1.022 RESID 152 (L): CB 42.600 42.600 43.282 -0.682 RESID 152 (L): H 7.453 7.453 7.718 -0.265 RESID 153 (S): N 116.407 116.407 118.056 -1.649 RESID 153 (S): HA 3.960 3.960 3.987 -0.027 RESID 153 (S): C 174.590 174.590 175.689 -1.099 RESID 153 (S): CA 63.400 63.400 62.583 0.817 RESID 153 (S): CB 63.100 63.100 62.846 0.254 RESID 153 (S): H 7.360 7.360 8.229 -0.869 RESID 154 (D): N 121.960 121.960 120.299 1.661 RESID 154 (D): HA 4.310 4.310 4.426 -0.116 RESID 154 (D): C 178.640 178.640 177.959 0.681 RESID 154 (D): CA 59.000 59.000 57.430 1.570 RESID 154 (D): CB 39.570 39.570 40.838 -1.268 RESID 155 (E): N 121.310 121.310 119.297 2.013 RESID 155 (E): HA 4.185 4.185 4.069 0.116 RESID 155 (E): C 179.600 179.600 179.288 0.312 RESID 155 (E): CA 59.450 59.450 59.309 0.141 RESID 155 (E): CB 29.400 29.400 29.321 0.079 RESID 156 (R): N 121.394 121.394 119.540 1.854 RESID 156 (R): HA 4.300 4.300 4.321 -0.021 RESID 156 (R): C 177.330 177.330 179.246 -1.916 RESID 156 (R): CA 60.460 60.460 58.110 2.350 RESID 156 (R): CB 30.760 30.760 29.999 0.761 RESID 157 (I): N 118.390 118.390 121.304 -2.914 RESID 157 (I): HA 3.434 3.434 3.822 -0.388 RESID 157 (I): C 178.814 178.814 177.531 1.283 RESID 157 (I): CA 66.694 66.694 66.243 0.451 RESID 157 (I): CB 38.853 38.853 37.926 0.927 RESID 157 (I): H 8.966 8.966 8.259 0.707 RESID 158 (Q): N 120.060 120.060 119.348 0.712 RESID 158 (Q): HA 3.956 3.956 3.973 -0.017 RESID 158 (Q): C 178.843 178.843 178.551 0.292 RESID 158 (Q): CA 60.600 60.600 59.437 1.163 RESID 158 (Q): CB 28.390 28.390 28.309 0.081 RESID 158 (Q): H 8.394 8.394 8.314 0.080 RESID 159 (S): N 115.613 115.613 116.918 -1.305 RESID 159 (S): HA 4.455 4.455 4.402 0.053 RESID 159 (S): C 177.330 177.330 176.429 0.901 RESID 159 (S): CA 62.400 62.400 62.373 0.027 RESID 159 (S): CB 63.760 63.760 63.193 0.567 RESID 159 (S): H 8.460 8.460 8.685 -0.225 RESID 160 (W): N 126.820 126.820 124.759 2.061 RESID 160 (W): HA 4.465 4.465 3.914 0.551 RESID 160 (W): C 178.050 178.050 177.259 0.791 RESID 160 (W): CA 62.700 62.700 61.569 1.131 RESID 160 (W): CB 29.360 29.360 29.229 0.131 RESID 160 (W): H 9.318 9.318 8.028 1.290 RESID 161 (C): N 116.750 116.750 117.891 -1.141 RESID 161 (C): HA 3.883 3.883 3.715 0.168 RESID 161 (C): C 176.270 176.270 177.017 -0.747 RESID 161 (C): CA 65.360 65.360 64.202 1.158 RESID 161 (C): CB 27.880 27.880 26.940 0.940 RESID 161 (C): H 8.950 8.950 9.043 -0.093 RESID 162 (E): N 118.096 118.096 118.973 -0.877 RESID 162 (E): HA 3.930 3.930 4.054 -0.124 RESID 162 (E): C 178.680 178.680 177.703 0.977 RESID 162 (E): CA 59.730 59.730 59.027 0.703 RESID 162 (E): CB 29.430 29.430 29.531 -0.101 RESID 163 (Q): N 120.790 120.790 118.034 2.756 RESID 163 (Q): HA 4.177 4.177 4.107 0.070 RESID 163 (Q): C 179.690 179.690 177.990 1.700 RESID 163 (Q): CA 59.540 59.540 58.173 1.367 RESID 163 (Q): CB 29.000 29.000 28.917 0.083 RESID 163 (Q): H 8.205 8.205 7.491 0.714 RESID 164 (I): N 114.860 114.860 119.041 -4.181 RESID 164 (I): HA 4.043 4.043 3.848 0.195 RESID 164 (I): C 178.680 178.680 177.368 1.312 RESID 164 (I): CA 66.210 66.210 64.040 2.170 RESID 164 (I): CB 37.700 37.700 37.596 0.104 RESID 164 (I): H 9.005 9.005 7.917 1.088 RESID 165 (L): N 123.900 123.900 116.117 7.783 RESID 165 (L): HA 4.150 4.150 4.177 -0.027 RESID 165 (L): C 180.520 180.520 177.420 3.100 RESID 165 (L): CA 58.300 58.300 57.281 1.020 RESID 165 (L): CB 41.050 41.050 41.241 -0.191 RESID 165 (L): H 7.825 7.825 8.070 -0.245 RESID 166 (N): N 120.112 120.112 117.845 2.267 RESID 166 (N): HA 4.583 4.583 4.761 -0.178 RESID 166 (N): C 178.440 178.440 177.160 1.280 RESID 166 (N): CA 56.420 56.420 55.810 0.610 RESID 166 (N): CB 38.420 38.420 39.766 -1.346 RESID 166 (N): H 7.760 7.760 7.930 -0.170 RESID 167 (E): N 121.370 121.370 122.136 -0.766 RESID 167 (E): HA 4.103 4.103 3.975 0.128 RESID 167 (E): C 180.332 180.332 179.296 1.036 RESID 167 (E): CA 60.150 60.150 59.932 0.218 RESID 167 (E): CB 31.020 31.020 29.685 1.335 RESID 168 (M): N 118.532 118.532 117.475 1.057 RESID 168 (M): HA 4.015 4.015 4.209 -0.194 RESID 168 (M): C 176.600 176.600 178.206 -1.606 RESID 168 (M): CA 59.300 59.300 59.676 -0.376 RESID 168 (M): CB 33.400 33.400 32.630 0.770 RESID 168 (M): H 8.718 8.718 8.468 0.250 RESID 169 (A): N 121.922 121.922 121.256 0.666 RESID 169 (A): HA 4.174 4.174 4.122 0.052 RESID 169 (A): C 179.410 179.410 178.973 0.437 RESID 169 (A): CA 54.400 54.400 54.653 -0.253 RESID 169 (A): CB 18.410 18.410 18.374 0.036 RESID 169 (A): H 7.448 7.448 7.880 -0.432 RESID 170 (E): N 117.300 117.300 115.941 1.359 RESID 170 (E): HA 4.095 4.095 4.139 -0.044 RESID 170 (E): C 177.470 177.470 179.497 -2.027 RESID 170 (E): CA 57.950 57.950 58.615 -0.665 RESID 170 (E): CB 29.775 29.775 29.718 0.057 RESID 171 (H): N 117.944 117.944 120.140 -2.196 RESID 171 (H): HA 4.500 4.500 4.398 0.102 RESID 171 (H): C 175.120 175.120 176.790 -1.670 RESID 171 (H): CA 57.200 57.200 59.357 -2.157 RESID 171 (H): CB 30.600 30.600 30.024 0.576 RESID 171 (H): H 7.788 7.788 8.048 -0.260 RESID 172 (Y): N 120.040 120.040 117.930 2.110 RESID 172 (Y): HA 4.593 4.593 4.411 0.182 RESID 172 (Y): C 174.612 174.612 175.651 -1.039 RESID 172 (Y): CA 57.980 57.980 58.797 -0.817 RESID 172 (Y): CB 38.980 38.980 38.705 0.275 RESID 172 (Y): H 7.820 7.820 8.078 -0.258 N HA C CA CB H RESID 3 (M): 2.771 0.270 -0.520 0.432 -2.767 -0.376 RESID 4 (G): 6.378 ----- -1.736 -0.737 ----- 0.052 RESID 5 (L): 2.812 1.166 1.359 0.994 2.992 0.253 RESID 6 (F): -0.644 0.024 -1.583 -1.141 -0.275 -0.266 RESID 7 (Y): 0.524 0.003 -2.148 -1.042 0.273 -0.154 RESID 8 (G): 1.783 ----- -0.290 -0.481 ----- -1.428 RESID 9 (S): 2.095 0.068 0.658 0.470 1.413 1.037 RESID 10 (S): 11.898 0.142 -0.476 1.847 0.577 2.559 RESID 11 (T): 2.291 0.546 -0.599 -2.026 -0.902 1.240 RESID 12 (C): -7.600 0.014 0.656 3.027 0.918 -0.311 RESID 13 (Y): 7.953 -0.115 2.951 4.689 -0.443 3.283 RESID 14 (T): 10.509 -0.029 1.432 0.785 -0.525 3.244 RESID 15 (E): 0.188 -0.218 -1.786 -0.176 1.177 ----- RESID 16 (M): 1.582 -0.248 1.257 0.017 0.069 0.033 RESID 17 (A): 0.192 -0.021 -0.790 0.040 -0.093 -0.576 RESID 18 (A): 0.034 -0.032 -0.025 -0.149 0.969 -0.609 RESID 19 (E): -1.547 -0.215 -0.815 0.168 -0.083 ----- RESID 20 (K): -0.297 0.036 0.051 0.370 0.409 ----- RESID 21 (I): 0.312 -0.296 -0.604 0.048 0.449 -0.498 RESID 22 (R): 0.181 -0.283 -0.808 -0.014 -0.786 ----- RESID 23 (D): -0.598 -0.049 -0.463 -0.393 -0.627 ----- RESID 24 (I): 1.569 0.023 0.337 -0.685 0.208 -0.295 RESID 25 (I): 4.077 -0.218 0.049 2.663 -0.755 0.359 RESID 26 (G): 3.828 ----- 1.463 -0.361 ----- 0.221 RESID 27 (P): ----- -0.371 0.069 1.170 0.170 ----- RESID 28 (E): -1.961 0.082 -0.226 -0.709 -0.824 ----- RESID 29 (L): 8.496 -0.023 -0.201 0.328 1.424 0.402 RESID 30 (V): -2.561 -0.264 -1.684 -0.559 2.182 -0.584 RESID 31 (T): 1.704 -0.167 -0.441 0.857 -0.385 -0.469 RESID 32 (L): 0.762 0.042 0.081 -0.072 1.172 0.071 RESID 33 (H): -0.085 -0.411 -1.591 0.205 0.641 0.275 RESID 34 (N): 0.848 -0.586 2.067 -0.694 -0.521 0.580 RESID 35 (L): 2.589 0.136 -0.187 0.125 1.458 0.438 RESID 36 (K): 4.159 -0.106 -0.871 0.899 0.769 ----- RESID 37 (D): -3.124 -0.022 -0.552 0.232 1.172 ----- RESID 38 (D): -0.036 0.003 -1.153 -1.616 -0.163 ----- RESID 39 (S): -2.916 -0.106 0.715 -1.431 1.141 -0.248 RESID 40 (P): ----- -0.291 -1.081 -0.067 -0.347 ----- RESID 41 (K): 1.158 -0.082 1.131 -1.228 0.291 ----- RESID 42 (L): 1.581 -0.193 -0.050 0.254 1.278 0.104 RESID 43 (M): 0.470 -0.524 0.876 1.703 0.665 0.171 RESID 44 (E): -5.939 -0.507 -0.764 0.978 -0.383 ----- RESID 45 (Q): -2.640 0.168 -1.731 -1.408 -0.435 0.069 RESID 46 (Y): -0.797 0.233 -1.319 -0.598 3.282 -0.203 RESID 47 (D): -1.308 -0.101 0.784 1.413 1.082 ----- RESID 48 (V): 1.329 0.210 0.052 -0.922 0.187 0.307 RESID 49 (L): 4.893 0.209 -0.555 -1.594 -1.179 0.498 RESID 50 (I): 3.840 0.512 0.714 -0.995 -1.128 0.002 RESID 51 (L): -0.852 0.329 -1.399 -0.798 -2.362 0.077 RESID 52 (G): -3.805 ----- 2.288 -0.095 ----- -0.252 RESID 53 (I): 3.635 0.418 -0.579 -0.010 3.674 0.381 RESID 54 (P): ----- 0.490 -1.358 -0.238 -0.724 ----- RESID 55 (T): -4.343 -0.419 -1.580 -0.696 0.059 -1.427 RESID 56 (W): 2.728 -1.846 -2.512 0.365 1.202 -0.312 RESID 57 (D): -5.861 0.507 -1.058 1.088 0.428 ----- RESID 58 (F): -4.282 -0.117 -0.520 1.311 -2.229 0.213 RESID 59 (G): -1.238 ----- -0.872 1.138 ----- -0.684 RESID 60 (E): 0.544 -0.057 0.092 -1.079 -0.461 ----- RESID 61 (I): 0.099 -0.749 -1.011 0.704 -0.437 -0.226 RESID 62 (Q): -0.020 -0.244 0.177 1.820 -2.588 -3.218 RESID 63 (E): -1.223 -0.225 0.037 1.776 0.885 ----- RESID 64 (D): -0.511 0.196 1.876 0.891 0.775 ----- RESID 65 (W): 0.125 -0.191 0.861 0.145 -0.173 -0.727 RESID 66 (E): 1.833 -0.054 -0.376 0.498 -0.427 ----- RESID 67 (A): -0.854 0.010 0.329 -0.164 -0.060 -0.527 RESID 68 (V): -4.350 0.306 -0.484 -2.866 -0.054 -0.353 RESID 69 (W): 3.379 -0.056 1.549 -1.480 1.760 -0.778 RESID 70 (D): -3.691 0.058 -0.343 -1.238 -1.150 ----- RESID 71 (Q): 0.495 0.074 0.081 -0.798 0.283 0.277 RESID 72 (L): -0.708 -0.168 0.555 0.152 -0.010 -0.318 RESID 73 (D): -1.911 -0.250 0.076 0.975 -1.388 ----- RESID 74 (D): -2.636 0.129 -0.777 -0.705 0.139 ----- RESID 75 (L): -1.298 -0.095 0.909 -0.168 0.879 -0.450 RESID 76 (N): 4.951 -0.188 0.067 -0.422 -1.399 1.168 RESID 77 (L): 0.380 -0.150 -1.061 -1.719 0.299 0.596 RESID 78 (E): -0.368 -0.634 0.739 1.838 0.855 ----- RESID 79 (G): -0.657 ----- 0.884 -0.073 ----- -0.246 RESID 80 (K): 2.337 -0.392 0.084 2.718 -2.122 ----- RESID 81 (I): 1.141 0.073 -0.688 -1.581 -0.327 -0.482 RESID 82 (V): 2.409 0.265 -1.590 -0.240 -0.315 -0.050 RESID 83 (A): 2.008 -0.056 -0.541 -0.181 2.193 0.297 RESID 84 (L): -2.120 -0.178 -1.037 -0.303 1.337 1.214 RESID 85 (Y): -3.035 -0.366 -1.413 0.933 1.454 0.380 RESID 86 (G): 1.965 ----- -1.128 -0.453 ----- 0.371 RESID 87 (L): 5.017 0.279 2.282 0.591 -0.226 -1.133 RESID 88 (G): 1.388 ----- 1.067 1.572 ----- -0.059 RESID 89 (D): 4.363 0.113 -0.013 -0.579 -1.601 ----- RESID 90 (Q): 1.059 -0.831 -2.864 0.810 -0.614 -0.210 RESID 91 (L): -2.494 0.301 1.585 -0.510 -0.427 -1.860 RESID 92 (G): 6.308 ----- 0.393 1.183 ----- 0.550 RESID 93 (Y): -3.261 -0.368 -0.135 0.394 -0.751 -0.698 RESID 94 (G): 1.171 ----- 1.916 2.627 ----- -0.303 RESID 95 (E): 1.985 0.012 -1.487 -0.383 -0.735 ----- RESID 96 (W): 1.743 0.521 3.265 1.248 0.131 -0.091 RESID 97 (F): 4.418 0.973 -2.778 -3.000 0.505 -1.198 RESID 98 (L): -10.164 -0.185 1.965 -0.146 -0.552 -1.227 RESID 99 (D): 1.681 -0.378 1.630 1.312 -1.026 ----- RESID 100 (A): -3.462 -0.218 -0.835 -0.220 1.369 0.885 RESID 101 (L): -1.722 -0.281 0.012 -0.077 0.856 -0.614 RESID 102 (G): -2.710 ----- -0.597 0.693 ----- -0.732 RESID 103 (M): -1.339 0.013 1.054 -0.000 0.684 0.425 RESID 104 (L): 3.501 0.491 -1.209 0.012 0.004 -0.337 RESID 105 (H): -0.208 -0.241 0.042 0.341 -1.137 -0.455 RESID 106 (D): 0.743 -0.023 0.893 0.507 -0.754 ----- RESID 107 (K): 2.040 0.075 -1.349 -0.497 0.210 ----- RESID 108 (L): -2.425 -0.055 0.575 -1.005 0.604 -0.667 RESID 109 (S): 1.116 0.048 -1.208 1.037 -0.139 -0.336 RESID 110 (T): -5.482 0.409 0.563 -2.320 0.250 -0.623 RESID 111 (K): 0.482 0.056 0.295 -0.123 -0.916 ----- RESID 112 (G): -0.094 ----- 2.110 1.438 ----- 0.807 RESID 113 (V): -0.977 0.142 -0.105 -1.331 -0.164 -0.055 RESID 114 (K): 3.259 -0.003 0.337 -0.455 -1.104 ----- RESID 115 (F): 3.006 -0.045 1.490 1.776 -0.971 0.045 RESID 116 (V): 2.745 -0.046 -0.641 -0.470 -0.527 0.298 RESID 117 (G): 1.092 ----- 1.304 2.385 ----- 1.123 RESID 118 (Y): 0.179 0.126 1.273 -1.223 -2.697 1.131 RESID 119 (W): 2.332 0.883 -1.309 -0.472 3.412 -0.321 RESID 120 (P): ----- 0.076 ----- 0.748 0.026 ----- RESID 121 (T): -3.387 0.681 1.183 -1.284 1.440 -0.994 RESID 122 (E): 2.195 0.226 0.121 0.598 -0.051 ----- RESID 123 (G): 2.017 ----- -0.551 -0.020 ----- 0.337 RESID 124 (Y): -1.468 0.703 0.214 -2.442 0.879 0.199 RESID 125 (E): 3.880 0.107 -2.361 -0.459 -0.378 ----- RESID 126 (F): -1.455 0.369 -0.842 -1.444 1.156 -0.249 RESID 127 (T): -8.084 1.084 1.268 -2.037 2.585 0.751 RESID 128 (S): 2.900 0.150 1.777 -0.622 1.252 -0.739 RESID 129 (P): ----- 0.212 ----- -1.615 0.100 ----- RESID 130 (K): 2.775 -0.201 ----- 2.228 -0.173 ----- RESID 131 (P): ----- 0.021 -1.022 1.849 1.221 ----- RESID 132 (V): -3.160 0.316 0.339 -0.599 -1.058 -0.859 RESID 133 (I): 1.713 -0.126 0.201 1.450 2.065 0.109 RESID 134 (A): -1.294 0.036 1.074 -1.528 -0.409 0.019 RESID 135 (D): -5.346 -0.416 -0.268 1.846 -1.545 ----- RESID 136 (G): -3.747 ----- 0.000 -0.281 ----- -0.713 RESID 137 (Q): 1.079 -0.373 0.940 1.831 0.002 -0.013 RESID 138 (L): 2.194 0.000 0.867 0.391 1.438 0.167 RESID 139 (F): -0.398 0.374 1.295 -0.058 3.438 1.191 RESID 140 (V): -4.966 0.110 -2.649 -1.356 -0.328 -0.654 RESID 141 (G): 1.688 ----- -0.993 0.846 ----- -0.184 RESID 142 (L): -2.435 -1.263 -1.514 1.275 -4.851 -0.188 RESID 143 (A): -2.435 -0.049 -0.075 -0.884 4.248 -3.043 RESID 144 (L): 1.349 0.137 -0.496 -0.509 0.176 0.565 RESID 145 (D): -0.025 0.395 0.314 -0.499 -0.954 ----- RESID 146 (E): 0.461 -0.127 0.797 0.105 1.007 ----- RESID 147 (T): 4.241 -0.441 1.277 3.236 0.038 -0.333 RESID 148 (N): -2.469 0.137 -0.241 -0.628 1.658 0.331 RESID 149 (Q): -2.146 0.553 0.881 -1.800 0.235 -0.863 RESID 150 (Y): 3.425 0.353 1.514 0.242 -0.199 -0.832 RESID 151 (D): 1.184 -0.142 -1.134 -0.579 -2.344 ----- RESID 152 (L): 3.167 -0.052 0.665 -1.022 -0.682 -0.265 RESID 153 (S): -1.649 -0.027 -1.099 0.817 0.254 -0.869 RESID 154 (D): 1.661 -0.116 0.681 1.570 -1.268 ----- RESID 155 (E): 2.013 0.116 0.312 0.141 0.079 ----- RESID 156 (R): 1.854 -0.021 -1.916 2.350 0.761 ----- RESID 157 (I): -2.914 -0.388 1.283 0.451 0.927 0.707 RESID 158 (Q): 0.712 -0.017 0.292 1.163 0.081 0.080 RESID 159 (S): -1.305 0.053 0.901 0.027 0.567 -0.225 RESID 160 (W): 2.061 0.551 0.791 1.131 0.131 1.290 RESID 161 (C): -1.141 0.168 -0.747 1.158 0.940 -0.093 RESID 162 (E): -0.877 -0.124 0.977 0.703 -0.101 ----- RESID 163 (Q): 2.756 0.070 1.700 1.367 0.083 0.714 RESID 164 (I): -4.181 0.195 1.312 2.170 0.104 1.088 RESID 165 (L): 7.783 -0.027 3.100 1.020 -0.191 -0.245 RESID 166 (N): 2.267 -0.178 1.280 0.610 -1.346 -0.170 RESID 167 (E): -0.766 0.128 1.036 0.218 1.335 ----- RESID 168 (M): 1.057 -0.194 -1.606 -0.376 0.770 0.250 RESID 169 (A): 0.666 0.052 0.437 -0.253 0.036 -0.432 RESID 170 (E): 1.359 -0.044 -2.027 -0.665 0.057 ----- RESID 171 (H): -2.196 0.102 -1.670 -2.157 0.576 -0.260 RESID 172 (Y): 2.110 0.182 -1.039 -0.817 0.275 -0.258 DATA CS_STAT_INFO N RMS: 3.216 ppm Count: 165 Average Difference: -0.403 +/- 3.201 ppm DATA CS_STAT_INFO HA RMS: 0.452 ppm Count: 186 Average Difference: -0.011 +/- 0.453 ppm DATA CS_STAT_INFO C RMS: 1.198 ppm Count: 168 Average Difference: 0.006 +/- 1.202 ppm DATA CS_STAT_INFO CA RMS: 1.226 ppm Count: 171 Average Difference: -0.111 +/- 1.224 ppm DATA CS_STAT_INFO CB RMS: 1.265 ppm Count: 155 Average Difference: -0.133 +/- 1.262 ppm DATA CS_STAT_INFO HN RMS: 0.871 ppm Count: 123 Average Difference: 0.042 +/- 0.874 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (N): N 123.320 123.320 119.700 3.620 RESID 2 (N): HA 5.208 5.208 5.060 0.148 RESID 2 (N): C 174.590 174.590 174.447 0.143 RESID 2 (N): CA 53.000 53.000 52.807 0.193 RESID 2 (N): CB 39.970 39.970 40.175 -0.205 RESID 2 (N): H 9.428 9.428 8.696 0.732 RESID 3 (M): N 120.920 120.920 118.813 2.107 RESID 3 (M): HA 5.530 5.530 5.241 0.289 RESID 3 (M): C 174.400 174.400 174.899 -0.499 RESID 3 (M): CA 54.643 54.643 54.263 0.380 RESID 3 (M): CB 34.637 34.637 37.607 -2.970 RESID 3 (M): H 8.751 8.751 9.107 -0.356 RESID 4 (G): N 115.542 115.542 109.322 6.220 RESID 4 (G): C 170.413 170.413 172.181 -1.768 RESID 4 (G): CA 43.102 43.102 43.804 -0.702 RESID 4 (G): H 8.927 8.927 8.840 0.087 RESID 5 (L): N 131.030 131.030 128.119 2.911 RESID 5 (L): HA 6.402 6.402 5.341 1.061 RESID 5 (L): C 175.952 175.952 174.525 1.427 RESID 5 (L): CA 53.450 53.450 53.009 0.441 RESID 5 (L): CB 44.592 44.592 42.039 2.553 RESID 5 (L): H 8.928 8.928 8.630 0.298 RESID 6 (F): N 125.790 125.790 126.128 -0.338 RESID 6 (F): HA 5.740 5.740 5.753 -0.013 RESID 6 (F): C 174.300 174.300 175.853 -1.553 RESID 6 (F): CA 55.320 55.320 56.300 -0.980 RESID 6 (F): CB 41.230 41.230 41.809 -0.579 RESID 6 (F): H 9.237 9.237 9.428 -0.191 RESID 7 (Y): N 117.289 117.289 116.527 0.762 RESID 7 (Y): HA 5.965 5.965 5.908 0.057 RESID 7 (Y): C 171.262 171.262 173.363 -2.101 RESID 7 (Y): CA 55.400 55.400 56.354 -0.954 RESID 7 (Y): CB 41.240 41.240 40.889 0.351 RESID 7 (Y): H 8.125 8.125 8.283 -0.158 RESID 8 (G): N 107.420 107.420 105.712 1.708 RESID 8 (G): C 172.000 172.000 172.219 -0.219 RESID 8 (G): CA 43.944 43.944 44.243 -0.299 RESID 8 (G): H 7.031 7.031 8.548 -1.517 RESID 9 (S): N 118.150 118.150 116.309 1.841 RESID 9 (S): HA 5.200 5.200 5.054 0.146 RESID 9 (S): C 175.000 175.000 174.179 0.821 RESID 9 (S): CA 57.570 57.570 57.250 0.320 RESID 9 (S): CB 66.700 66.700 65.079 1.621 RESID 9 (S): H 9.604 9.604 8.587 1.017 RESID 10 (S): N 131.193 131.193 119.992 11.201 RESID 10 (S): HA 4.775 4.775 4.579 0.196 RESID 10 (S): C 175.730 175.730 175.686 0.044 RESID 10 (S): CA 61.750 61.750 60.175 1.575 RESID 10 (S): CB 64.400 64.400 63.654 0.747 RESID 10 (S): H 11.636 11.636 8.909 2.727 RESID 11 (T): N 115.848 115.848 112.561 3.287 RESID 11 (T): HA 4.770 4.770 4.307 0.463 RESID 11 (T): C 173.700 173.700 174.483 -0.783 RESID 11 (T): CA 60.700 60.700 61.864 -1.164 RESID 11 (T): CB 67.430 67.430 68.741 -1.311 RESID 11 (T): H 9.550 9.550 8.063 1.487 RESID 12 (C): N 109.780 109.780 118.262 -8.482 RESID 12 (C): HA 4.070 4.070 3.974 0.096 RESID 12 (C): C 176.220 176.220 175.833 0.387 RESID 12 (C): CA 63.600 63.600 60.099 3.502 RESID 12 (C): CB 26.400 26.400 26.034 0.366 RESID 12 (C): H 7.437 7.437 7.726 -0.289 RESID 13 (Y): N 127.830 127.830 119.548 8.282 RESID 13 (Y): HA 4.103 4.103 4.253 -0.150 RESID 13 (Y): C 180.880 180.880 178.066 2.814 RESID 13 (Y): CA 65.100 65.100 59.864 5.236 RESID 13 (Y): CB 36.835 36.835 37.318 -0.483 RESID 13 (Y): H 10.886 10.886 7.561 3.325 RESID 14 (T): N 124.428 124.428 113.571 10.857 RESID 14 (T): HA 4.160 4.160 4.161 -0.001 RESID 14 (T): C 177.760 177.760 176.472 1.288 RESID 14 (T): CA 67.823 67.823 66.580 1.243 RESID 14 (T): CB 68.040 68.040 68.495 -0.454 RESID 14 (T): H 11.405 11.405 8.053 3.352 RESID 15 (E): N 123.050 123.050 123.074 -0.024 RESID 15 (E): HA 2.890 2.890 3.236 -0.346 RESID 15 (E): C 176.392 176.392 178.469 -2.077 RESID 15 (E): CA 59.200 59.200 59.569 -0.369 RESID 15 (E): CB 30.450 30.450 29.229 1.221 RESID 16 (M): N 120.173 120.173 118.611 1.562 RESID 16 (M): HA 4.050 4.050 4.127 -0.077 RESID 16 (M): C 179.940 179.940 178.659 1.281 RESID 16 (M): CA 59.240 59.240 59.276 -0.036 RESID 16 (M): CB 32.970 32.970 32.871 0.099 RESID 16 (M): H 8.469 8.469 8.325 0.144 RESID 17 (A): N 121.930 121.930 121.730 0.200 RESID 17 (A): HA 3.836 3.836 3.849 -0.013 RESID 17 (A): C 177.900 177.900 178.765 -0.865 RESID 17 (A): CA 55.200 55.200 55.161 0.039 RESID 17 (A): CB 18.000 18.000 18.119 -0.119 RESID 17 (A): H 7.880 7.880 8.364 -0.484 RESID 18 (A): N 121.477 121.477 121.389 0.088 RESID 18 (A): HA 3.737 3.737 3.821 -0.084 RESID 18 (A): C 179.380 179.380 179.558 -0.178 RESID 18 (A): CA 55.000 55.000 55.165 -0.165 RESID 18 (A): CB 18.830 18.830 17.782 1.048 RESID 18 (A): H 7.374 7.374 8.051 -0.677 RESID 19 (E): N 116.650 116.650 118.167 -1.517 RESID 19 (E): HA 3.616 3.616 3.835 -0.219 RESID 19 (E): C 178.479 178.479 179.299 -0.820 RESID 19 (E): CA 59.730 59.730 59.545 0.185 RESID 19 (E): CB 29.300 29.300 29.379 -0.079 RESID 20 (K): N 119.470 119.470 119.816 -0.346 RESID 20 (K): HA 4.050 4.050 4.008 0.042 RESID 20 (K): C 179.116 179.116 179.052 0.064 RESID 20 (K): CA 59.830 59.830 59.459 0.371 RESID 20 (K): CB 32.850 32.850 32.416 0.433 RESID 21 (I): N 121.030 121.030 120.756 0.274 RESID 21 (I): HA 3.390 3.390 3.678 -0.288 RESID 21 (I): C 177.580 177.580 178.202 -0.622 RESID 21 (I): CA 65.820 65.820 65.752 0.068 RESID 21 (I): CB 38.348 38.348 37.908 0.440 RESID 21 (I): H 8.100 8.100 8.568 -0.468 RESID 22 (R): N 119.720 119.720 119.482 0.238 RESID 22 (R): HA 3.555 3.555 3.838 -0.283 RESID 22 (R): C 177.320 177.320 178.094 -0.774 RESID 22 (R): CA 59.720 59.720 59.715 0.005 RESID 22 (R): CB 28.932 28.932 29.729 -0.797 RESID 23 (D): N 118.730 118.730 119.877 -1.147 RESID 23 (D): HA 4.363 4.363 4.418 -0.055 RESID 23 (D): C 178.330 178.330 178.773 -0.443 RESID 23 (D): CA 56.950 56.950 57.257 -0.307 RESID 23 (D): CB 40.240 40.240 40.854 -0.614 RESID 24 (I): N 121.090 121.090 119.482 1.608 RESID 24 (I): HA 3.796 3.796 3.773 0.023 RESID 24 (I): C 178.250 178.250 177.927 0.323 RESID 24 (I): CA 64.150 64.150 64.832 -0.681 RESID 24 (I): CB 38.480 38.480 38.270 0.210 RESID 24 (I): H 7.910 7.910 8.195 -0.285 RESID 25 (I): N 121.406 121.406 117.265 4.141 RESID 25 (I): HA 3.646 3.646 3.861 -0.215 RESID 25 (I): C 176.800 176.800 176.768 0.032 RESID 25 (I): CA 65.700 65.700 63.025 2.675 RESID 25 (I): CB 38.190 38.190 38.933 -0.743 RESID 25 (I): H 8.476 8.476 8.047 0.429 RESID 26 (G): N 108.900 108.900 105.179 3.721 RESID 26 (G): C 173.710 173.710 172.254 1.456 RESID 26 (G): CA 44.330 44.330 44.665 -0.335 RESID 26 (G): H 8.016 8.016 7.804 0.212 RESID 27 (P): HA 4.338 4.338 4.692 -0.354 RESID 27 (P): C 177.200 177.200 177.137 0.063 RESID 27 (P): CA 64.686 64.686 63.487 1.199 RESID 27 (P): CB 32.200 32.200 32.019 0.181 RESID 28 (E): N 116.295 116.295 117.965 -1.670 RESID 28 (E): HA 4.270 4.270 4.209 0.061 RESID 28 (E): C 176.980 176.980 177.294 -0.314 RESID 28 (E): CA 57.740 57.740 58.147 -0.407 RESID 28 (E): CB 28.670 28.670 29.603 -0.933 RESID 29 (L): N 120.250 120.250 112.090 8.160 RESID 29 (L): HA 4.636 4.636 4.697 -0.061 RESID 29 (L): C 175.770 175.770 175.579 0.191 RESID 29 (L): CA 55.800 55.800 55.008 0.792 RESID 29 (L): CB 45.100 45.100 44.017 1.083 RESID 29 (L): H 7.940 7.940 7.587 0.353 RESID 30 (V): N 118.693 118.693 120.757 -2.064 RESID 30 (V): HA 4.648 4.648 4.785 -0.137 RESID 30 (V): C 174.347 174.347 175.788 -1.441 RESID 30 (V): CA 60.868 60.868 61.495 -0.627 RESID 30 (V): CB 34.580 34.580 33.109 1.471 RESID 30 (V): H 7.434 7.434 7.975 -0.541 RESID 31 (T): N 123.800 123.800 121.486 2.314 RESID 31 (T): HA 4.362 4.362 4.541 -0.179 RESID 31 (T): C 172.964 172.964 173.308 -0.344 RESID 31 (T): CA 61.720 61.720 60.906 0.814 RESID 31 (T): CB 70.485 70.485 70.787 -0.302 RESID 31 (T): H 7.844 7.844 8.238 -0.394 RESID 32 (L): N 127.800 127.800 126.861 0.939 RESID 32 (L): HA 4.684 4.684 4.552 0.132 RESID 32 (L): C 176.600 176.600 176.483 0.117 RESID 32 (L): CA 55.155 55.155 55.083 0.072 RESID 32 (L): CB 43.850 43.850 42.713 1.137 RESID 32 (L): H 8.660 8.660 8.601 0.059 RESID 33 (H): N 119.670 119.670 119.804 -0.134 RESID 33 (H): HA 4.400 4.400 4.782 -0.382 RESID 33 (H): C 171.667 171.667 173.218 -1.551 RESID 33 (H): CA 55.200 55.200 54.977 0.223 RESID 33 (H): CB 32.200 32.200 31.590 0.610 RESID 33 (H): H 9.060 9.060 8.697 0.363 RESID 34 (N): N 124.068 124.068 123.142 0.926 RESID 34 (N): HA 3.434 3.434 4.014 -0.580 RESID 34 (N): C 178.000 178.000 175.948 2.052 RESID 34 (N): CA 51.429 51.429 51.973 -0.544 RESID 34 (N): CB 38.560 38.560 39.057 -0.497 RESID 34 (N): H 8.780 8.780 8.186 0.594 RESID 35 (L): N 129.040 129.040 126.508 2.532 RESID 35 (L): HA 4.315 4.315 4.164 0.151 RESID 35 (L): C 177.700 177.700 177.836 -0.136 RESID 35 (L): CA 56.480 56.480 56.388 0.092 RESID 35 (L): CB 42.300 42.300 40.841 1.459 RESID 35 (L): H 8.821 8.821 8.479 0.342 RESID 36 (K): N 121.043 121.043 116.575 4.468 RESID 36 (K): HA 3.880 3.880 4.067 -0.187 RESID 36 (K): C 176.230 176.230 176.983 -0.753 RESID 36 (K): CA 59.420 59.420 58.398 1.022 RESID 36 (K): CB 33.270 33.270 32.505 0.765 RESID 37 (D): N 114.965 114.965 117.997 -3.032 RESID 37 (D): HA 4.777 4.777 4.783 -0.006 RESID 37 (D): C 175.440 175.440 175.977 -0.537 RESID 37 (D): CA 54.711 54.711 54.481 0.230 RESID 37 (D): CB 44.700 44.700 43.494 1.206 RESID 38 (D): N 121.650 121.650 121.673 -0.023 RESID 38 (D): HA 4.870 4.870 4.854 0.016 RESID 38 (D): C 174.852 174.852 175.973 -1.121 RESID 38 (D): CA 53.080 53.080 54.680 -1.600 RESID 38 (D): CB 42.110 42.110 42.256 -0.146 RESID 39 (S): N 115.207 115.207 118.150 -2.943 RESID 39 (S): HA 4.585 4.585 4.687 -0.102 RESID 39 (S): C 175.040 175.040 174.308 0.732 RESID 39 (S): CA 54.960 54.960 56.299 -1.339 RESID 39 (S): CB 64.720 64.720 63.625 1.095 RESID 39 (S): H 8.351 8.351 8.588 -0.237 RESID 40 (P): HA 4.005 4.005 4.216 -0.211 RESID 40 (P): C 176.730 176.730 177.833 -1.103 RESID 40 (P): CA 63.900 63.900 64.040 -0.140 RESID 40 (P): CB 31.400 31.400 31.701 -0.301 RESID 41 (K): N 121.150 121.150 119.938 1.212 RESID 41 (K): HA 3.912 3.912 3.963 -0.051 RESID 41 (K): C 179.600 179.600 178.540 1.060 RESID 41 (K): CA 58.200 58.200 59.439 -1.239 RESID 41 (K): CB 32.000 32.000 31.685 0.315 RESID 42 (L): N 118.103 118.103 116.275 1.828 RESID 42 (L): HA 4.037 4.037 4.158 -0.121 RESID 42 (L): C 178.760 178.760 178.733 0.027 RESID 42 (L): CA 57.180 57.180 57.338 -0.158 RESID 42 (L): CB 41.973 41.973 40.491 1.482 RESID 42 (L): H 7.600 7.600 7.475 0.125 RESID 43 (M): N 118.917 118.917 116.732 2.185 RESID 43 (M): HA 3.750 3.750 4.408 -0.658 RESID 43 (M): C 177.680 177.680 176.699 0.981 RESID 43 (M): CA 59.730 59.730 57.925 1.805 RESID 43 (M): CB 32.700 32.700 31.838 0.862 RESID 43 (M): H 8.202 8.202 8.067 0.135 RESID 44 (E): N 110.924 110.924 117.491 -6.567 RESID 44 (E): HA 3.740 3.740 4.255 -0.515 RESID 44 (E): C 178.130 178.130 178.956 -0.826 RESID 44 (E): CA 59.400 59.400 58.046 1.354 RESID 44 (E): CB 29.550 29.550 29.979 -0.429 RESID 45 (Q): N 115.756 115.756 118.817 -3.061 RESID 45 (Q): HA 4.183 4.183 4.022 0.161 RESID 45 (Q): C 175.414 175.414 177.174 -1.760 RESID 45 (Q): CA 56.180 56.180 57.627 -1.447 RESID 45 (Q): CB 28.600 28.600 29.083 -0.483 RESID 45 (Q): H 7.516 7.516 7.468 0.048 RESID 46 (Y): N 117.860 117.860 118.698 -0.838 RESID 46 (Y): HA 4.663 4.663 4.341 0.322 RESID 46 (Y): C 175.500 175.500 177.157 -1.657 RESID 46 (Y): CA 58.486 58.486 59.370 -0.884 RESID 46 (Y): CB 41.470 41.470 38.134 3.336 RESID 46 (Y): H 6.996 6.996 7.123 -0.127 RESID 47 (D): N 121.683 121.683 121.796 -0.113 RESID 47 (D): HA 4.700 4.700 4.608 0.092 RESID 47 (D): C 175.610 175.610 175.323 0.287 RESID 47 (D): CA 56.700 56.700 57.374 -0.674 RESID 47 (D): CB 43.000 43.000 41.864 1.135 RESID 48 (V): N 118.628 118.628 116.003 2.625 RESID 48 (V): HA 5.034 5.034 4.755 0.279 RESID 48 (V): C 174.190 174.190 173.787 0.403 RESID 48 (V): CA 60.190 60.190 61.013 -0.823 RESID 48 (V): CB 36.100 36.100 35.764 0.336 RESID 48 (V): H 7.628 7.628 7.260 0.368 RESID 49 (L): N 128.190 128.190 123.843 4.347 RESID 49 (L): HA 5.603 5.603 5.394 0.209 RESID 49 (L): C 174.880 174.880 175.464 -0.584 RESID 49 (L): CA 52.240 52.240 53.436 -1.196 RESID 49 (L): CB 45.340 45.340 46.258 -0.918 RESID 49 (L): H 9.407 9.407 8.946 0.461 RESID 50 (I): N 124.550 124.550 120.721 3.829 RESID 50 (I): HA 5.700 5.700 5.046 0.654 RESID 50 (I): C 175.300 175.300 174.569 0.731 RESID 50 (I): CA 59.864 59.864 60.864 -1.000 RESID 50 (I): CB 40.250 40.250 41.001 -0.751 RESID 50 (I): H 9.238 9.238 9.173 0.065 RESID 51 (L): N 127.460 127.460 128.279 -0.819 RESID 51 (L): HA 6.185 6.185 5.772 0.413 RESID 51 (L): C 174.544 174.544 175.876 -1.332 RESID 51 (L): CA 52.820 52.820 53.576 -0.756 RESID 51 (L): CB 43.637 43.637 46.082 -2.445 RESID 51 (L): H 9.228 9.228 9.110 0.118 RESID 52 (G): N 107.760 107.760 111.343 -3.583 RESID 52 (G): C 174.710 174.710 172.494 2.216 RESID 52 (G): CA 43.870 43.870 43.853 0.017 RESID 52 (G): H 8.860 8.860 8.937 -0.077 RESID 53 (I): N 123.890 123.890 120.502 3.388 RESID 53 (I): HA 5.270 5.270 4.728 0.542 RESID 53 (I): C 172.630 172.630 173.219 -0.589 RESID 53 (I): CA 56.680 56.680 56.628 0.052 RESID 53 (I): CB 44.160 44.160 40.047 4.113 RESID 53 (I): H 8.458 8.458 8.117 0.341 RESID 54 (P): HA 5.388 5.388 5.016 0.372 RESID 54 (P): C 175.000 175.000 176.543 -1.543 RESID 54 (P): CA 61.600 61.600 61.815 -0.215 RESID 54 (P): CB 32.300 32.300 33.029 -0.729 RESID 55 (T): N 112.754 112.754 118.755 -6.001 RESID 55 (T): HA 4.452 4.452 4.831 -0.379 RESID 55 (T): C 172.480 172.480 174.126 -1.646 RESID 55 (T): CA 62.350 62.350 63.590 -1.240 RESID 55 (T): CB 70.230 70.230 70.200 0.030 RESID 55 (T): H 6.523 6.523 8.044 -1.521 RESID 56 (W): N 130.044 130.044 126.166 3.878 RESID 56 (W): HA 2.715 2.715 4.531 -1.816 RESID 56 (W): C 172.890 172.890 174.954 -2.064 RESID 56 (W): CA 56.650 56.650 56.785 -0.135 RESID 56 (W): CB 33.000 33.000 32.815 0.185 RESID 56 (W): H 8.450 8.450 8.690 -0.240 RESID 57 (D): N 115.275 115.275 120.362 -5.087 RESID 57 (D): HA 4.352 4.352 3.974 0.378 RESID 57 (D): C 173.660 173.660 174.645 -0.985 RESID 57 (D): CA 56.230 56.230 55.469 0.761 RESID 57 (D): CB 40.170 40.170 40.033 0.137 RESID 58 (F): N 112.840 112.840 115.814 -2.974 RESID 58 (F): HA 3.324 3.324 3.484 -0.160 RESID 58 (F): C 175.730 175.730 176.043 -0.313 RESID 58 (F): CA 58.823 58.823 58.038 0.785 RESID 58 (F): CB 34.754 34.754 37.034 -2.280 RESID 58 (F): H 7.640 7.640 7.346 0.294 RESID 59 (G): N 104.940 104.940 107.277 -2.337 RESID 59 (G): C 173.750 173.750 174.391 -0.641 RESID 59 (G): CA 46.290 46.290 45.354 0.936 RESID 59 (G): H 8.024 8.024 8.727 -0.703 RESID 60 (E): N 120.045 120.045 119.072 0.973 RESID 60 (E): HA 4.413 4.413 4.551 -0.138 RESID 60 (E): C 176.050 176.050 175.982 0.068 RESID 60 (E): CA 54.620 54.620 54.864 -0.243 RESID 60 (E): CB 30.610 30.610 31.319 -0.709 RESID 61 (I): N 120.790 120.790 120.049 0.741 RESID 61 (I): HA 3.467 3.467 4.126 -0.659 RESID 61 (I): C 175.130 175.130 176.170 -1.040 RESID 61 (I): CA 61.547 61.547 61.300 0.247 RESID 61 (I): CB 38.850 38.850 38.973 -0.123 RESID 61 (I): H 8.200 8.200 8.434 -0.234 RESID 62 (Q): N 124.520 124.520 124.160 0.360 RESID 62 (Q): HA 3.956 3.956 4.138 -0.182 RESID 62 (Q): C 177.160 177.160 177.014 0.146 RESID 62 (Q): CA 57.610 57.610 55.395 2.215 RESID 62 (Q): CB 27.650 27.650 30.223 -2.573 RESID 62 (Q): H 5.667 5.667 8.742 -3.075 RESID 63 (E): N 124.570 124.570 126.597 -2.027 RESID 63 (E): HA 3.986 3.986 4.161 -0.175 RESID 63 (E): C 177.300 177.300 177.159 0.141 RESID 63 (E): CA 60.720 60.720 59.215 1.505 RESID 63 (E): CB 30.120 30.120 29.206 0.914 RESID 64 (D): N 119.060 119.060 119.521 -0.461 RESID 64 (D): HA 4.620 4.620 4.431 0.189 RESID 64 (D): C 179.180 179.180 177.222 1.958 RESID 64 (D): CA 57.950 57.950 56.619 1.331 RESID 64 (D): CB 40.950 40.950 40.291 0.659 RESID 65 (W): N 121.070 121.070 120.635 0.435 RESID 65 (W): HA 4.340 4.340 4.468 -0.128 RESID 65 (W): C 178.970 178.970 178.278 0.692 RESID 65 (W): CA 60.820 60.820 60.343 0.478 RESID 65 (W): CB 30.400 30.400 30.592 -0.192 RESID 65 (W): H 7.350 7.350 8.082 -0.732 RESID 66 (E): N 120.900 120.900 119.265 1.635 RESID 66 (E): HA 3.840 3.840 3.934 -0.094 RESID 66 (E): C 178.750 178.750 179.125 -0.375 RESID 66 (E): CA 60.000 60.000 59.546 0.454 RESID 66 (E): CB 28.860 28.860 29.304 -0.444 RESID 67 (A): N 119.130 119.130 120.314 -1.184 RESID 67 (A): HA 4.253 4.253 4.250 0.003 RESID 67 (A): C 179.410 179.410 179.196 0.214 RESID 67 (A): CA 54.580 54.580 54.896 -0.316 RESID 67 (A): CB 18.810 18.810 18.835 -0.025 RESID 67 (A): H 7.640 7.640 8.237 -0.597 RESID 68 (V): N 106.845 106.845 112.330 -5.485 RESID 68 (V): HA 4.810 4.810 4.495 0.315 RESID 68 (V): C 176.750 176.750 176.961 -0.211 RESID 68 (V): CA 59.610 59.610 62.284 -2.674 RESID 68 (V): CB 32.620 32.620 32.193 0.427 RESID 68 (V): H 7.219 7.219 7.636 -0.417 RESID 69 (W): N 127.630 127.630 124.118 3.512 RESID 69 (W): HA 4.238 4.238 4.260 -0.022 RESID 69 (W): C 178.670 178.670 177.018 1.652 RESID 69 (W): CA 61.220 61.220 62.836 -1.616 RESID 69 (W): CB 31.630 31.630 29.600 2.030 RESID 69 (W): H 7.832 7.832 8.578 -0.746 RESID 70 (D): N 114.544 114.544 117.991 -3.447 RESID 70 (D): HA 4.522 4.522 4.467 0.055 RESID 70 (D): C 178.670 178.670 179.065 -0.395 RESID 70 (D): CA 56.000 56.000 57.090 -1.090 RESID 70 (D): CB 39.850 39.850 41.055 -1.205 RESID 71 (Q): N 120.040 120.040 119.538 0.502 RESID 71 (Q): HA 4.184 4.184 4.107 0.077 RESID 71 (Q): C 178.910 178.910 178.805 0.105 RESID 71 (Q): CA 57.610 57.610 58.386 -0.776 RESID 71 (Q): CB 29.100 29.100 28.841 0.259 RESID 71 (Q): H 7.995 7.995 7.716 0.279 RESID 72 (L): N 117.400 117.400 118.189 -0.789 RESID 72 (L): HA 3.813 3.813 3.959 -0.146 RESID 72 (L): C 178.650 178.650 178.104 0.546 RESID 72 (L): CA 57.200 57.200 57.012 0.188 RESID 72 (L): CB 41.410 41.410 41.353 0.057 RESID 72 (L): H 7.450 7.450 7.803 -0.353 RESID 73 (D): N 115.750 115.750 117.577 -1.827 RESID 73 (D): HA 4.168 4.168 4.439 -0.271 RESID 73 (D): C 177.560 177.560 177.503 0.057 RESID 73 (D): CA 57.400 57.400 56.342 1.058 RESID 73 (D): CB 40.100 40.100 41.483 -1.383 RESID 74 (D): N 117.223 117.223 119.894 -2.671 RESID 74 (D): HA 4.703 4.703 4.593 0.110 RESID 74 (D): C 176.388 176.388 177.079 -0.691 RESID 74 (D): CA 54.500 54.500 55.073 -0.573 RESID 74 (D): CB 41.700 41.700 41.608 0.092 RESID 75 (L): N 118.316 118.316 119.543 -1.227 RESID 75 (L): HA 4.285 4.285 4.342 -0.057 RESID 75 (L): C 176.820 176.820 175.881 0.939 RESID 75 (L): CA 54.400 54.400 54.507 -0.107 RESID 75 (L): CB 43.280 43.280 42.431 0.849 RESID 75 (L): H 6.960 6.960 7.352 -0.392 RESID 76 (N): N 123.045 123.045 118.043 5.002 RESID 76 (N): HA 4.890 4.890 4.777 0.113 RESID 76 (N): C 174.950 174.950 174.767 0.183 RESID 76 (N): CA 52.050 52.050 52.657 -0.607 RESID 76 (N): CB 37.500 37.500 38.474 -0.974 RESID 76 (N): H 9.890 9.890 8.787 1.103 RESID 77 (L): N 123.494 123.494 123.260 0.234 RESID 77 (L): HA 4.370 4.370 4.527 -0.157 RESID 77 (L): C 175.040 175.040 176.352 -1.312 RESID 77 (L): CA 52.250 52.250 53.876 -1.626 RESID 77 (L): CB 42.900 42.900 42.368 0.532 RESID 77 (L): H 8.730 8.730 8.050 0.680 RESID 78 (E): N 120.870 120.870 121.612 -0.742 RESID 78 (E): HA 3.900 3.900 4.383 -0.483 RESID 78 (E): C 178.660 178.660 177.815 0.845 RESID 78 (E): CA 58.760 58.760 57.647 1.113 RESID 78 (E): CB 29.400 29.400 29.207 0.193 RESID 79 (G): N 113.240 113.240 114.149 -0.909 RESID 79 (G): C 174.460 174.460 174.446 0.014 RESID 79 (G): CA 45.430 45.430 45.325 0.105 RESID 79 (G): H 8.474 8.474 8.870 -0.396 RESID 80 (K): N 120.295 120.295 119.420 0.875 RESID 80 (K): HA 4.358 4.358 4.603 -0.245 RESID 80 (K): C 175.360 175.360 176.148 -0.788 RESID 80 (K): CA 56.970 56.970 56.227 0.743 RESID 80 (K): CB 33.200 33.200 33.671 -0.471 RESID 81 (I): N 122.400 122.400 122.671 -0.271 RESID 81 (I): HA 4.793 4.793 4.662 0.131 RESID 81 (I): C 174.760 174.760 175.451 -0.691 RESID 81 (I): CA 59.830 59.830 61.475 -1.645 RESID 81 (I): CB 38.700 38.700 38.837 -0.137 RESID 81 (I): H 7.400 7.400 7.830 -0.430 RESID 82 (V): N 127.840 127.840 125.829 2.011 RESID 82 (V): HA 5.262 5.262 5.002 0.260 RESID 82 (V): C 172.724 172.724 174.268 -1.544 RESID 82 (V): CA 60.410 60.410 60.200 0.210 RESID 82 (V): CB 35.400 35.400 35.139 0.261 RESID 82 (V): H 8.790 8.790 8.777 0.013 RESID 83 (A): N 131.347 131.347 130.200 1.147 RESID 83 (A): HA 5.382 5.382 5.255 0.127 RESID 83 (A): C 175.750 175.750 176.330 -0.580 RESID 83 (A): CA 49.870 49.870 50.055 -0.185 RESID 83 (A): CB 23.450 23.450 21.159 2.291 RESID 83 (A): H 9.300 9.300 8.863 0.437 RESID 84 (L): N 124.200 124.200 126.437 -2.237 RESID 84 (L): HA 5.520 5.520 5.671 -0.151 RESID 84 (L): C 175.760 175.760 176.787 -1.027 RESID 84 (L): CA 53.500 53.500 53.758 -0.258 RESID 84 (L): CB 44.900 44.900 43.347 1.553 RESID 84 (L): H 10.287 10.287 8.909 1.378 RESID 85 (Y): N 115.912 115.912 118.998 -3.086 RESID 85 (Y): HA 4.960 4.960 5.317 -0.357 RESID 85 (Y): C 172.372 172.372 173.725 -1.353 RESID 85 (Y): CA 56.100 56.100 55.118 0.982 RESID 85 (Y): CB 43.030 43.030 41.442 1.588 RESID 85 (Y): H 9.257 9.257 8.700 0.557 RESID 86 (G): N 107.800 107.800 105.491 2.309 RESID 86 (G): C 170.330 170.330 171.491 -1.161 RESID 86 (G): CA 44.370 44.370 44.595 -0.225 RESID 86 (G): H 9.027 9.027 8.604 0.423 RESID 87 (L): N 123.458 123.458 118.682 4.776 RESID 87 (L): HA 5.465 5.465 5.276 0.189 RESID 87 (L): C 178.100 178.100 175.760 2.340 RESID 87 (L): CA 53.590 53.590 52.954 0.636 RESID 87 (L): CB 45.340 45.340 45.508 -0.168 RESID 87 (L): H 6.580 6.580 7.717 -1.137 RESID 88 (G): N 108.966 108.966 107.937 1.029 RESID 88 (G): C 172.820 172.820 171.724 1.096 RESID 88 (G): CA 46.660 46.660 44.795 1.865 RESID 88 (G): H 8.070 8.070 8.336 -0.266 RESID 89 (D): N 121.150 121.150 119.515 1.635 RESID 89 (D): HA 5.246 5.246 5.533 -0.287 RESID 89 (D): C 176.220 176.220 177.075 -0.855 RESID 89 (D): CA 52.470 52.470 52.530 -0.060 RESID 89 (D): CB 42.480 42.480 42.419 0.061 RESID 90 (Q): N 123.970 123.970 125.974 -2.004 RESID 90 (Q): HA 3.488 3.488 3.927 -0.439 RESID 90 (Q): C 173.646 173.646 176.679 -3.033 RESID 90 (Q): CA 58.310 58.310 58.148 0.162 RESID 90 (Q): CB 28.210 28.210 28.945 -0.735 RESID 90 (Q): H 8.623 8.623 9.386 -0.763 RESID 91 (L): N 118.017 118.017 118.900 -0.883 RESID 91 (L): HA 4.375 4.375 4.142 0.233 RESID 91 (L): C 180.160 180.160 178.725 1.435 RESID 91 (L): CA 56.060 56.060 56.287 -0.227 RESID 91 (L): CB 41.550 41.550 41.852 -0.302 RESID 91 (L): H 7.046 7.046 7.927 -0.881 RESID 92 (G): N 110.028 110.028 105.139 4.889 RESID 92 (G): C 174.912 174.912 174.989 -0.077 RESID 92 (G): CA 46.180 46.180 45.668 0.512 RESID 92 (G): H 9.238 9.238 8.761 0.477 RESID 93 (Y): N 115.910 115.910 119.014 -3.104 RESID 93 (Y): HA 5.009 5.009 5.367 -0.358 RESID 93 (Y): C 176.850 176.850 176.500 0.350 RESID 93 (Y): CA 56.730 56.730 56.486 0.243 RESID 93 (Y): CB 38.130 38.130 39.053 -0.923 RESID 93 (Y): H 6.962 6.962 8.111 -1.149 RESID 94 (G): N 111.630 111.630 109.720 1.910 RESID 94 (G): C 177.777 177.777 174.991 2.786 RESID 94 (G): CA 50.030 50.030 47.263 2.767 RESID 94 (G): H 7.835 7.835 7.950 -0.115 RESID 95 (E): N 122.450 122.450 119.352 3.098 RESID 95 (E): HA 3.918 3.918 3.871 0.047 RESID 95 (E): C 175.300 175.300 177.687 -2.387 RESID 95 (E): CA 58.100 58.100 58.749 -0.649 RESID 95 (E): CB 27.511 27.511 28.249 -0.738 RESID 96 (W): N 118.790 118.790 117.995 0.795 RESID 96 (W): HA 5.444 5.444 4.891 0.553 RESID 96 (W): C 179.280 179.280 178.277 1.003 RESID 96 (W): CA 57.015 57.015 57.597 -0.582 RESID 96 (W): CB 30.020 30.020 31.754 -1.734 RESID 96 (W): H 8.070 8.070 8.003 0.067 RESID 97 (F): N 128.067 128.067 119.722 8.345 RESID 97 (F): HA 5.305 5.305 4.166 1.139 RESID 97 (F): C 173.227 173.227 176.387 -3.160 RESID 97 (F): CA 56.720 56.720 60.526 -3.806 RESID 97 (F): CB 39.940 39.940 37.788 2.152 RESID 97 (F): H 7.165 7.165 9.327 -2.162 RESID 98 (L): N 114.306 114.306 121.550 -7.244 RESID 98 (L): HA 3.490 3.490 3.957 -0.467 RESID 98 (L): C 179.365 179.365 177.610 1.755 RESID 98 (L): CA 55.460 55.460 54.920 0.540 RESID 98 (L): CB 38.230 38.230 38.236 -0.006 RESID 98 (L): H 7.453 7.453 7.938 -0.485 RESID 99 (D): N 122.354 122.354 122.229 0.125 RESID 99 (D): HA 3.933 3.933 4.319 -0.386 RESID 99 (D): C 178.800 178.800 177.578 1.222 RESID 99 (D): CA 59.180 59.180 58.136 1.044 RESID 99 (D): CB 40.430 40.430 41.582 -1.152 RESID 100 (A): N 118.568 118.568 121.727 -3.159 RESID 100 (A): HA 3.840 3.840 4.022 -0.182 RESID 100 (A): C 178.500 178.500 179.304 -0.804 RESID 100 (A): CA 54.916 54.916 55.001 -0.085 RESID 100 (A): CB 19.660 19.660 18.440 1.220 RESID 100 (A): H 8.682 8.682 8.058 0.624 RESID 101 (L): N 118.815 118.815 120.574 -1.759 RESID 101 (L): HA 3.680 3.680 3.996 -0.316 RESID 101 (L): C 178.930 178.930 178.813 0.117 RESID 101 (L): CA 57.700 57.700 57.760 -0.060 RESID 101 (L): CB 42.400 42.400 41.529 0.871 RESID 101 (L): H 6.637 6.637 7.610 -0.973 RESID 102 (G): N 103.700 103.700 106.617 -2.917 RESID 102 (G): C 175.530 175.530 176.210 -0.680 RESID 102 (G): CA 48.000 48.000 47.291 0.709 RESID 102 (G): H 7.330 7.330 7.761 -0.431 RESID 103 (M): N 120.330 120.330 121.616 -1.286 RESID 103 (M): HA 4.254 4.254 4.227 0.027 RESID 103 (M): C 179.688 179.688 178.596 1.092 RESID 103 (M): CA 59.615 59.615 59.448 0.167 RESID 103 (M): CB 33.290 33.290 32.686 0.604 RESID 103 (M): H 8.407 8.407 8.194 0.213 RESID 104 (L): N 123.450 123.450 119.973 3.477 RESID 104 (L): HA 4.196 4.196 3.990 0.206 RESID 104 (L): C 177.620 177.620 178.506 -0.886 RESID 104 (L): CA 57.970 57.970 57.667 0.303 RESID 104 (L): CB 41.300 41.300 41.200 0.100 RESID 104 (L): H 8.330 8.330 8.720 -0.390 RESID 105 (H): N 119.040 119.040 119.459 -0.419 RESID 105 (H): HA 3.877 3.877 4.034 -0.157 RESID 105 (H): C 177.100 177.100 177.022 0.078 RESID 105 (H): CA 60.970 60.970 61.271 -0.301 RESID 105 (H): CB 28.593 28.593 29.840 -1.247 RESID 105 (H): H 8.050 8.050 8.465 -0.415 RESID 106 (D): N 119.950 119.950 118.826 1.124 RESID 106 (D): HA 4.330 4.330 4.414 -0.084 RESID 106 (D): C 179.300 179.300 178.433 0.867 RESID 106 (D): CA 57.810 57.810 57.239 0.571 RESID 106 (D): CB 40.400 40.400 41.175 -0.774 RESID 107 (K): N 122.060 122.060 120.186 1.874 RESID 107 (K): HA 4.133 4.133 4.107 0.026 RESID 107 (K): C 178.100 178.100 179.423 -1.323 RESID 107 (K): CA 58.200 58.200 58.731 -0.531 RESID 107 (K): CB 32.360 32.360 32.220 0.140 RESID 108 (L): N 115.610 115.610 118.241 -2.631 RESID 108 (L): HA 4.068 4.068 4.063 0.005 RESID 108 (L): C 178.866 178.866 178.412 0.454 RESID 108 (L): CA 55.954 55.954 57.084 -1.130 RESID 108 (L): CB 42.160 42.160 41.455 0.705 RESID 108 (L): H 7.828 7.828 8.413 -0.585 RESID 109 (S): N 116.362 116.362 115.153 1.209 RESID 109 (S): HA 4.299 4.299 4.333 -0.034 RESID 109 (S): C 175.660 175.660 176.864 -1.204 RESID 109 (S): CA 62.350 62.350 61.306 1.044 RESID 109 (S): CB 62.815 62.815 63.055 -0.240 RESID 109 (S): H 8.278 8.278 8.518 -0.240 RESID 110 (T): N 110.230 110.230 115.451 -5.221 RESID 110 (T): HA 4.615 4.615 4.249 0.366 RESID 110 (T): C 175.990 175.990 175.541 0.449 RESID 110 (T): CA 62.090 62.090 64.288 -2.198 RESID 110 (T): CB 68.800 68.800 68.534 0.267 RESID 110 (T): H 7.211 7.211 8.005 -0.794 RESID 111 (K): N 119.900 119.900 119.799 0.101 RESID 111 (K): HA 4.512 4.512 4.371 0.141 RESID 111 (K): C 176.916 176.916 176.512 0.404 RESID 111 (K): CA 55.654 55.654 55.313 0.341 RESID 111 (K): CB 30.843 30.843 32.098 -1.255 RESID 112 (G): N 107.910 107.910 108.116 -0.206 RESID 112 (G): C 176.250 176.250 174.082 2.168 RESID 112 (G): CA 47.040 47.040 45.652 1.388 RESID 112 (G): H 8.366 8.366 7.673 0.693 RESID 113 (V): N 113.530 113.530 116.143 -2.613 RESID 113 (V): HA 4.474 4.474 4.484 -0.010 RESID 113 (V): C 174.630 174.630 174.775 -0.145 RESID 113 (V): CA 59.450 59.450 60.777 -1.327 RESID 113 (V): CB 32.550 32.550 33.138 -0.588 RESID 113 (V): H 6.903 6.903 6.988 -0.085 RESID 114 (K): N 123.020 123.020 118.992 4.028 RESID 114 (K): HA 4.505 4.505 4.587 -0.082 RESID 114 (K): C 175.000 175.000 174.875 0.125 RESID 114 (K): CA 54.200 54.200 54.499 -0.299 RESID 114 (K): CB 33.340 33.340 34.757 -1.417 RESID 115 (F): N 123.290 123.290 120.058 3.232 RESID 115 (F): HA 5.713 5.713 5.719 -0.006 RESID 115 (F): C 177.605 177.605 175.980 1.625 RESID 115 (F): CA 58.610 58.610 57.105 1.505 RESID 115 (F): CB 41.000 41.000 41.995 -0.995 RESID 115 (F): H 8.494 8.494 8.719 -0.225 RESID 116 (V): N 115.790 115.790 113.840 1.950 RESID 116 (V): HA 4.492 4.492 4.693 -0.201 RESID 116 (V): C 175.414 175.414 176.086 -0.672 RESID 116 (V): CA 58.986 58.986 59.312 -0.326 RESID 116 (V): CB 34.100 34.100 34.728 -0.629 RESID 116 (V): H 8.889 8.889 8.302 0.587 RESID 117 (G): N 108.300 108.300 107.312 0.988 RESID 117 (G): C 176.180 176.180 174.703 1.477 RESID 117 (G): CA 47.800 47.800 45.456 2.344 RESID 117 (G): H 9.810 9.810 8.633 1.177 RESID 118 (Y): N 120.050 120.050 119.907 0.143 RESID 118 (Y): HA 4.954 4.954 4.649 0.305 RESID 118 (Y): C 177.450 177.450 175.802 1.648 RESID 118 (Y): CA 56.240 56.240 59.741 -3.501 RESID 118 (Y): CB 36.110 36.110 39.488 -3.378 RESID 118 (Y): H 8.592 8.592 7.585 1.007 RESID 119 (W): N 125.500 125.500 120.345 5.155 RESID 119 (W): HA 6.028 6.028 5.196 0.832 RESID 119 (W): C 173.090 173.090 174.000 -0.910 RESID 119 (W): CA 53.900 53.900 54.555 -0.655 RESID 119 (W): CB 36.250 36.250 33.892 2.358 RESID 119 (W): H 7.926 7.926 8.275 -0.349 RESID 120 (P): HA 4.810 4.810 4.759 0.051 RESID 120 (P): CA 63.680 63.680 62.819 0.861 RESID 120 (P): CB 32.250 32.250 32.600 -0.350 RESID 121 (T): N 109.114 109.114 111.056 -1.942 RESID 121 (T): HA 4.142 4.142 3.542 0.600 RESID 121 (T): C 176.300 176.300 175.079 1.221 RESID 121 (T): CA 61.230 61.230 61.812 -0.582 RESID 121 (T): CB 69.890 69.890 68.424 1.466 RESID 121 (T): H 7.356 7.356 8.293 -0.937 RESID 122 (E): N 123.980 123.980 121.794 2.186 RESID 122 (E): HA 4.238 4.238 4.051 0.187 RESID 122 (E): C 177.830 177.830 177.841 -0.011 RESID 122 (E): CA 58.230 58.230 57.400 0.830 RESID 122 (E): CB 29.770 29.770 29.931 -0.161 RESID 123 (G): N 114.570 114.570 112.991 1.579 RESID 123 (G): C 173.700 173.700 173.371 0.329 RESID 123 (G): CA 45.400 45.400 45.888 -0.488 RESID 123 (G): H 9.181 9.181 8.838 0.343 RESID 124 (Y): N 118.923 118.923 118.997 -0.074 RESID 124 (Y): HA 5.310 5.310 4.914 0.396 RESID 124 (Y): C 175.680 175.680 174.208 1.472 RESID 124 (Y): CA 56.470 56.470 57.339 -0.869 RESID 124 (Y): CB 41.000 41.000 42.984 -1.984 RESID 124 (Y): H 7.877 7.877 7.551 0.326 RESID 125 (E): N 124.890 124.890 122.338 2.552 RESID 125 (E): HA 4.700 4.700 4.707 -0.007 RESID 125 (E): C 172.880 172.880 175.074 -2.194 RESID 125 (E): CA 55.430 55.430 55.428 0.002 RESID 125 (E): CB 31.420 31.420 31.895 -0.475 RESID 126 (F): N 119.166 119.166 119.214 -0.048 RESID 126 (F): HA 4.809 4.809 4.551 0.258 RESID 126 (F): C 173.750 173.750 174.385 -0.635 RESID 126 (F): CA 56.790 56.790 58.028 -1.238 RESID 126 (F): CB 40.050 40.050 39.085 0.965 RESID 126 (F): H 7.716 7.716 7.928 -0.212 RESID 127 (T): N 106.800 106.800 114.847 -8.047 RESID 127 (T): HA 4.400 4.400 3.391 1.009 RESID 127 (T): C 175.300 175.300 174.112 1.188 RESID 127 (T): CA 61.100 61.100 62.644 -1.544 RESID 127 (T): CB 70.600 70.600 67.858 2.742 RESID 127 (T): H 7.220 7.220 6.438 0.782 RESID 128 (S): N 118.360 118.360 115.328 3.032 RESID 128 (S): HA 4.680 4.680 4.474 0.206 RESID 128 (S): C 175.720 175.720 174.397 1.323 RESID 128 (S): CA 56.250 56.250 56.746 -0.496 RESID 128 (S): CB 65.635 65.635 64.387 1.248 RESID 128 (S): H 7.411 7.411 8.135 -0.724 RESID 129 (P): HA 4.775 4.775 4.679 0.096 RESID 129 (P): CA 62.500 62.500 63.857 -1.357 RESID 129 (P): CB 32.400 32.400 32.339 0.061 RESID 130 (K): N 122.014 122.014 120.454 1.560 RESID 130 (K): HA 4.233 4.233 4.366 -0.133 RESID 130 (K): CA 61.700 61.700 58.462 3.238 RESID 130 (K): CB 30.570 30.570 31.099 -0.529 RESID 131 (P): HA 4.518 4.518 4.611 -0.093 RESID 131 (P): C 174.000 174.000 175.279 -1.279 RESID 131 (P): CA 64.700 64.700 62.254 2.446 RESID 131 (P): CB 31.200 31.200 30.311 0.889 RESID 132 (V): N 113.260 113.260 117.552 -4.292 RESID 132 (V): HA 5.200 5.200 4.945 0.255 RESID 132 (V): C 175.210 175.210 175.010 0.200 RESID 132 (V): CA 59.620 59.620 60.399 -0.779 RESID 132 (V): CB 34.980 34.980 36.135 -1.155 RESID 132 (V): H 6.697 6.697 7.642 -0.945 RESID 133 (I): N 119.940 119.940 118.208 1.732 RESID 133 (I): HA 4.380 4.380 4.551 -0.171 RESID 133 (I): C 175.440 175.440 175.390 0.050 RESID 133 (I): CA 60.450 60.450 58.944 1.506 RESID 133 (I): CB 42.100 42.100 40.380 1.720 RESID 133 (I): H 8.756 8.756 8.812 -0.056 RESID 134 (A): N 122.632 122.632 123.901 -1.269 RESID 134 (A): HA 3.960 3.960 3.898 0.062 RESID 134 (A): C 178.312 178.312 177.231 1.081 RESID 134 (A): CA 53.080 53.080 54.609 -1.529 RESID 134 (A): CB 16.836 16.836 17.253 -0.417 RESID 134 (A): H 8.523 8.523 8.514 0.009 RESID 135 (D): N 117.366 117.366 122.728 -5.362 RESID 135 (D): HA 4.252 4.252 4.676 -0.424 RESID 135 (D): C 176.387 176.387 176.638 -0.251 RESID 135 (D): CA 55.210 55.210 53.360 1.850 RESID 135 (D): CB 39.700 39.700 41.258 -1.558 RESID 136 (G): N 104.310 104.310 108.079 -3.769 RESID 136 (G): C 174.922 174.922 174.924 -0.002 RESID 136 (G): CA 45.100 45.100 45.424 -0.324 RESID 136 (G): H 7.610 7.610 8.340 -0.730 RESID 137 (Q): N 118.784 118.784 117.652 1.132 RESID 137 (Q): HA 4.055 4.055 4.444 -0.389 RESID 137 (Q): C 176.390 176.390 175.498 0.892 RESID 137 (Q): CA 57.640 57.640 55.853 1.787 RESID 137 (Q): CB 30.230 30.230 30.270 -0.041 RESID 137 (Q): H 7.870 7.870 7.863 0.007 RESID 138 (L): N 118.040 118.040 116.041 1.999 RESID 138 (L): HA 4.987 4.987 5.077 -0.090 RESID 138 (L): C 175.913 175.913 175.321 0.592 RESID 138 (L): CA 53.600 53.600 53.243 0.357 RESID 138 (L): CB 46.400 46.400 44.923 1.477 RESID 138 (L): H 7.356 7.356 7.266 0.090 RESID 139 (F): N 119.060 119.060 119.061 -0.001 RESID 139 (F): HA 5.310 5.310 5.031 0.279 RESID 139 (F): C 178.780 178.780 178.176 0.604 RESID 139 (F): CA 56.850 56.850 57.606 -0.756 RESID 139 (F): CB 43.460 43.460 39.686 3.774 RESID 139 (F): H 10.094 10.094 9.043 1.051 RESID 140 (V): N 109.690 109.690 116.232 -6.542 RESID 140 (V): HA 3.481 3.481 3.821 -0.340 RESID 140 (V): C 172.790 172.790 175.621 -2.831 RESID 140 (V): CA 62.000 62.000 64.257 -2.257 RESID 140 (V): CB 30.550 30.550 31.640 -1.090 RESID 140 (V): H 7.470 7.470 8.170 -0.700 RESID 141 (G): N 107.060 107.060 105.300 1.760 RESID 141 (G): C 171.513 171.513 172.631 -1.118 RESID 141 (G): CA 45.430 45.430 44.077 1.353 RESID 141 (G): H 7.137 7.137 7.361 -0.224 RESID 142 (L): N 117.863 117.863 120.474 -2.611 RESID 142 (L): HA 2.975 2.975 4.017 -1.042 RESID 142 (L): C 173.640 173.640 175.241 -1.601 RESID 142 (L): CA 55.920 55.920 54.928 0.992 RESID 142 (L): CB 37.550 37.550 42.105 -4.554 RESID 142 (L): H 7.517 7.517 7.676 -0.159 RESID 143 (A): N 126.990 126.990 128.542 -1.552 RESID 143 (A): HA 4.277 4.277 4.336 -0.059 RESID 143 (A): C 175.730 175.730 176.212 -0.482 RESID 143 (A): CA 49.440 49.440 50.346 -0.906 RESID 143 (A): CB 23.310 23.310 19.377 3.933 RESID 143 (A): H 5.186 5.186 8.185 -2.999 RESID 144 (L): N 125.477 125.477 124.292 1.185 RESID 144 (L): HA 4.780 4.780 4.892 -0.112 RESID 144 (L): C 174.473 174.473 175.356 -0.883 RESID 144 (L): CA 53.240 53.240 53.660 -0.419 RESID 144 (L): CB 45.300 45.300 45.618 -0.318 RESID 144 (L): H 8.758 8.758 8.152 0.606 RESID 145 (D): N 118.915 118.915 120.189 -1.274 RESID 145 (D): HA 5.532 5.532 5.387 0.145 RESID 145 (D): C 176.470 176.470 175.691 0.779 RESID 145 (D): CA 52.630 52.630 52.669 -0.039 RESID 145 (D): CB 43.000 43.000 44.106 -1.107 RESID 146 (E): N 124.813 124.813 124.277 0.536 RESID 146 (E): HA 4.376 4.376 4.630 -0.254 RESID 146 (E): C 177.290 177.290 176.503 0.787 RESID 146 (E): CA 56.120 56.120 55.899 0.221 RESID 146 (E): CB 30.150 30.150 30.087 0.063 RESID 147 (T): N 118.328 118.328 115.250 3.078 RESID 147 (T): HA 4.200 4.200 4.463 -0.263 RESID 147 (T): C 175.683 175.683 175.346 0.337 RESID 147 (T): CA 66.250 66.250 64.030 2.220 RESID 147 (T): CB 69.600 69.600 69.386 0.214 RESID 147 (T): H 8.562 8.562 8.521 0.041 RESID 148 (N): N 115.550 115.550 117.817 -2.267 RESID 148 (N): HA 4.987 4.987 4.848 0.139 RESID 148 (N): C 175.870 175.870 176.275 -0.405 RESID 148 (N): CA 53.700 53.700 53.681 0.019 RESID 148 (N): CB 41.880 41.880 39.777 2.103 RESID 148 (N): H 9.118 9.118 9.055 0.063 RESID 149 (Q): N 117.400 117.400 119.581 -2.181 RESID 149 (Q): HA 4.843 4.843 4.267 0.576 RESID 149 (Q): C 177.780 177.780 176.662 1.118 RESID 149 (Q): CA 53.900 53.900 55.858 -1.958 RESID 149 (Q): CB 29.300 29.300 28.193 1.107 RESID 149 (Q): H 7.555 7.555 8.828 -1.273 RESID 150 (Y): N 120.674 120.674 117.718 2.956 RESID 150 (Y): HA 4.528 4.528 4.558 -0.030 RESID 150 (Y): C 177.830 177.830 176.175 1.655 RESID 150 (Y): CA 58.487 58.487 58.552 -0.065 RESID 150 (Y): CB 36.600 36.600 36.889 -0.289 RESID 150 (Y): H 6.983 6.983 7.798 -0.815 RESID 151 (D): N 120.810 120.810 119.278 1.532 RESID 151 (D): HA 4.515 4.515 4.710 -0.195 RESID 151 (D): C 176.400 176.400 177.200 -0.800 RESID 151 (D): CA 55.400 55.400 55.556 -0.156 RESID 151 (D): CB 39.080 39.080 41.508 -2.428 RESID 152 (L): N 118.083 118.083 118.098 -0.015 RESID 152 (L): HA 4.676 4.676 4.544 0.132 RESID 152 (L): C 178.470 178.470 178.186 0.284 RESID 152 (L): CA 54.600 54.600 55.300 -0.700 RESID 152 (L): CB 42.600 42.600 42.929 -0.329 RESID 152 (L): H 7.453 7.453 7.783 -0.330 RESID 153 (S): N 116.407 116.407 116.793 -0.386 RESID 153 (S): HA 3.960 3.960 4.037 -0.077 RESID 153 (S): C 174.590 174.590 176.036 -1.446 RESID 153 (S): CA 63.400 63.400 61.789 1.611 RESID 153 (S): CB 63.100 63.100 62.865 0.234 RESID 153 (S): H 7.360 7.360 8.749 -1.389 RESID 154 (D): N 121.960 121.960 120.957 1.003 RESID 154 (D): HA 4.310 4.310 4.350 -0.040 RESID 154 (D): C 178.640 178.640 177.734 0.906 RESID 154 (D): CA 59.000 59.000 57.408 1.592 RESID 154 (D): CB 39.570 39.570 40.990 -1.420 RESID 155 (E): N 121.310 121.310 118.456 2.854 RESID 155 (E): HA 4.185 4.185 4.111 0.074 RESID 155 (E): C 179.600 179.600 179.089 0.511 RESID 155 (E): CA 59.450 59.450 58.998 0.452 RESID 155 (E): CB 29.400 29.400 29.403 -0.003 RESID 156 (R): N 121.394 121.394 119.423 1.971 RESID 156 (R): HA 4.300 4.300 4.459 -0.159 RESID 156 (R): C 177.330 177.330 179.062 -1.732 RESID 156 (R): CA 60.460 60.460 58.783 1.677 RESID 156 (R): CB 30.760 30.760 30.554 0.206 RESID 157 (I): N 118.390 118.390 121.223 -2.833 RESID 157 (I): HA 3.434 3.434 3.752 -0.318 RESID 157 (I): C 178.814 178.814 177.907 0.907 RESID 157 (I): CA 66.694 66.694 66.066 0.628 RESID 157 (I): CB 38.853 38.853 37.880 0.973 RESID 157 (I): H 8.966 8.966 7.838 1.128 RESID 158 (Q): N 120.060 120.060 119.098 0.962 RESID 158 (Q): HA 3.956 3.956 3.991 -0.035 RESID 158 (Q): C 178.843 178.843 178.420 0.423 RESID 158 (Q): CA 60.600 60.600 59.179 1.421 RESID 158 (Q): CB 28.390 28.390 28.274 0.116 RESID 158 (Q): H 8.394 8.394 7.890 0.504 RESID 159 (S): N 115.613 115.613 115.508 0.105 RESID 159 (S): HA 4.455 4.455 4.504 -0.049 RESID 159 (S): C 177.330 177.330 176.746 0.584 RESID 159 (S): CA 62.400 62.400 60.499 1.901 RESID 159 (S): CB 63.760 63.760 63.381 0.379 RESID 159 (S): H 8.460 8.460 7.816 0.644 RESID 160 (W): N 126.820 126.820 125.447 1.373 RESID 160 (W): HA 4.465 4.465 3.993 0.472 RESID 160 (W): C 178.050 178.050 177.738 0.312 RESID 160 (W): CA 62.700 62.700 61.956 0.744 RESID 160 (W): CB 29.360 29.360 29.384 -0.023 RESID 160 (W): H 9.318 9.318 8.341 0.977 RESID 161 (C): N 116.750 116.750 117.862 -1.112 RESID 161 (C): HA 3.883 3.883 3.734 0.149 RESID 161 (C): C 176.270 176.270 176.468 -0.198 RESID 161 (C): CA 65.360 65.360 64.623 0.737 RESID 161 (C): CB 27.880 27.880 26.795 1.085 RESID 161 (C): H 8.950 8.950 8.994 -0.044 RESID 162 (E): N 118.096 118.096 120.038 -1.942 RESID 162 (E): HA 3.930 3.930 4.023 -0.093 RESID 162 (E): C 178.680 178.680 177.539 1.141 RESID 162 (E): CA 59.730 59.730 59.108 0.622 RESID 162 (E): CB 29.430 29.430 29.319 0.111 RESID 163 (Q): N 120.790 120.790 117.992 2.798 RESID 163 (Q): HA 4.177 4.177 4.130 0.047 RESID 163 (Q): C 179.690 179.690 178.250 1.440 RESID 163 (Q): CA 59.540 59.540 57.902 1.638 RESID 163 (Q): CB 29.000 29.000 29.045 -0.045 RESID 163 (Q): H 8.205 8.205 7.530 0.675 RESID 164 (I): N 114.860 114.860 118.764 -3.904 RESID 164 (I): HA 4.043 4.043 3.903 0.140 RESID 164 (I): C 178.680 178.680 177.340 1.340 RESID 164 (I): CA 66.210 66.210 64.017 2.193 RESID 164 (I): CB 37.700 37.700 37.606 0.094 RESID 164 (I): H 9.005 9.005 8.088 0.917 RESID 165 (L): N 123.900 123.900 116.230 7.670 RESID 165 (L): HA 4.150 4.150 4.198 -0.048 RESID 165 (L): C 180.520 180.520 177.565 2.955 RESID 165 (L): CA 58.300 58.300 57.234 1.066 RESID 165 (L): CB 41.050 41.050 41.202 -0.152 RESID 165 (L): H 7.825 7.825 7.943 -0.118 RESID 166 (N): N 120.112 120.112 118.311 1.801 RESID 166 (N): HA 4.583 4.583 4.688 -0.105 RESID 166 (N): C 178.440 178.440 177.003 1.437 RESID 166 (N): CA 56.420 56.420 55.945 0.475 RESID 166 (N): CB 38.420 38.420 39.639 -1.219 RESID 166 (N): H 7.760 7.760 7.944 -0.184 RESID 167 (E): N 121.370 121.370 121.927 -0.557 RESID 167 (E): HA 4.103 4.103 4.055 0.048 RESID 167 (E): C 180.332 180.332 179.418 0.914 RESID 167 (E): CA 60.150 60.150 59.814 0.336 RESID 167 (E): CB 31.020 31.020 29.732 1.288 RESID 168 (M): N 118.532 118.532 117.624 0.908 RESID 168 (M): HA 4.015 4.015 4.250 -0.235 RESID 168 (M): C 176.600 176.600 178.106 -1.506 RESID 168 (M): CA 59.300 59.300 59.483 -0.183 RESID 168 (M): CB 33.400 33.400 32.709 0.691 RESID 168 (M): H 8.718 8.718 8.510 0.208 RESID 169 (A): N 121.922 121.922 121.404 0.518 RESID 169 (A): HA 4.174 4.174 4.150 0.024 RESID 169 (A): C 179.410 179.410 179.240 0.170 RESID 169 (A): CA 54.400 54.400 54.688 -0.288 RESID 169 (A): CB 18.410 18.410 18.442 -0.032 RESID 169 (A): H 7.448 7.448 7.814 -0.366 RESID 170 (E): N 117.300 117.300 116.082 1.218 RESID 170 (E): HA 4.095 4.095 4.131 -0.036 RESID 170 (E): C 177.470 177.470 179.639 -2.169 RESID 170 (E): CA 57.950 57.950 58.782 -0.832 RESID 170 (E): CB 29.775 29.775 29.526 0.249 RESID 171 (H): N 117.944 117.944 120.438 -2.494 RESID 171 (H): HA 4.500 4.500 4.372 0.128 RESID 171 (H): C 175.120 175.120 177.073 -1.953 RESID 171 (H): CA 57.200 57.200 59.445 -2.245 RESID 171 (H): CB 30.600 30.600 30.107 0.493 RESID 171 (H): H 7.788 7.788 7.748 0.040 RESID 172 (Y): N 120.040 120.040 116.957 3.083 RESID 172 (Y): HA 4.593 4.593 4.518 0.075 RESID 172 (Y): C 174.612 174.612 174.911 -0.299 RESID 172 (Y): CA 57.980 57.980 58.413 -0.433 RESID 172 (Y): CB 38.980 38.980 39.080 -0.100 RESID 172 (Y): H 7.820 7.820 7.857 -0.037 N HA C CA CB H RESID 3 (M): 2.107 0.289 -0.499 0.380 -2.970 -0.356 RESID 4 (G): 6.220 ----- -1.768 -0.702 ----- 0.087 RESID 5 (L): 2.911 1.061 1.427 0.441 2.553 0.298 RESID 6 (F): -0.338 -0.013 -1.553 -0.980 -0.579 -0.191 RESID 7 (Y): 0.762 0.057 -2.101 -0.954 0.351 -0.158 RESID 8 (G): 1.708 ----- -0.219 -0.299 ----- -1.517 RESID 9 (S): 1.841 0.146 0.821 0.320 1.621 1.017 RESID 10 (S): 11.201 0.196 0.044 1.575 0.747 2.727 RESID 11 (T): 3.287 0.463 -0.783 -1.164 -1.311 1.487 RESID 12 (C): -8.482 0.096 0.387 3.502 0.366 -0.289 RESID 13 (Y): 8.282 -0.150 2.814 5.236 -0.483 3.325 RESID 14 (T): 10.857 -0.001 1.288 1.243 -0.454 3.352 RESID 15 (E): -0.024 -0.346 -2.077 -0.369 1.221 ----- RESID 16 (M): 1.562 -0.077 1.281 -0.036 0.099 0.144 RESID 17 (A): 0.200 -0.013 -0.865 0.039 -0.119 -0.484 RESID 18 (A): 0.088 -0.084 -0.178 -0.165 1.048 -0.677 RESID 19 (E): -1.517 -0.219 -0.820 0.185 -0.079 ----- RESID 20 (K): -0.346 0.042 0.064 0.371 0.433 ----- RESID 21 (I): 0.274 -0.288 -0.622 0.068 0.440 -0.468 RESID 22 (R): 0.238 -0.283 -0.774 0.005 -0.797 ----- RESID 23 (D): -1.147 -0.055 -0.443 -0.307 -0.614 ----- RESID 24 (I): 1.608 0.023 0.323 -0.681 0.210 -0.285 RESID 25 (I): 4.141 -0.215 0.032 2.675 -0.743 0.429 RESID 26 (G): 3.721 ----- 1.456 -0.335 ----- 0.212 RESID 27 (P): ----- -0.354 0.063 1.199 0.181 ----- RESID 28 (E): -1.670 0.061 -0.314 -0.407 -0.933 ----- RESID 29 (L): 8.160 -0.061 0.191 0.792 1.083 0.353 RESID 30 (V): -2.064 -0.137 -1.441 -0.627 1.471 -0.541 RESID 31 (T): 2.314 -0.179 -0.344 0.814 -0.302 -0.394 RESID 32 (L): 0.939 0.132 0.117 0.072 1.137 0.059 RESID 33 (H): -0.134 -0.382 -1.551 0.223 0.610 0.363 RESID 34 (N): 0.926 -0.580 2.052 -0.544 -0.497 0.594 RESID 35 (L): 2.532 0.151 -0.136 0.092 1.459 0.342 RESID 36 (K): 4.468 -0.187 -0.753 1.022 0.765 ----- RESID 37 (D): -3.032 -0.006 -0.537 0.230 1.206 ----- RESID 38 (D): -0.023 0.016 -1.121 -1.600 -0.146 ----- RESID 39 (S): -2.943 -0.102 0.732 -1.339 1.095 -0.237 RESID 40 (P): ----- -0.211 -1.103 -0.140 -0.301 ----- RESID 41 (K): 1.212 -0.051 1.060 -1.239 0.315 ----- RESID 42 (L): 1.828 -0.121 0.027 -0.158 1.482 0.125 RESID 43 (M): 2.185 -0.658 0.981 1.805 0.862 0.135 RESID 44 (E): -6.567 -0.515 -0.826 1.354 -0.429 ----- RESID 45 (Q): -3.061 0.161 -1.760 -1.447 -0.483 0.048 RESID 46 (Y): -0.838 0.322 -1.657 -0.884 3.336 -0.127 RESID 47 (D): -0.113 0.092 0.287 -0.674 1.135 ----- RESID 48 (V): 2.625 0.279 0.403 -0.823 0.336 0.368 RESID 49 (L): 4.347 0.209 -0.584 -1.196 -0.918 0.461 RESID 50 (I): 3.829 0.654 0.731 -1.000 -0.751 0.065 RESID 51 (L): -0.819 0.413 -1.332 -0.756 -2.445 0.118 RESID 52 (G): -3.583 ----- 2.216 0.017 ----- -0.077 RESID 53 (I): 3.388 0.542 -0.589 0.052 4.113 0.341 RESID 54 (P): ----- 0.372 -1.543 -0.215 -0.729 ----- RESID 55 (T): -6.001 -0.379 -1.646 -1.240 0.030 -1.521 RESID 56 (W): 3.878 -1.816 -2.064 -0.135 0.185 -0.240 RESID 57 (D): -5.087 0.378 -0.985 0.761 0.137 ----- RESID 58 (F): -2.974 -0.160 -0.313 0.785 -2.280 0.294 RESID 59 (G): -2.337 ----- -0.641 0.936 ----- -0.703 RESID 60 (E): 0.973 -0.138 0.068 -0.243 -0.709 ----- RESID 61 (I): 0.741 -0.659 -1.040 0.247 -0.123 -0.234 RESID 62 (Q): 0.360 -0.182 0.146 2.215 -2.573 -3.075 RESID 63 (E): -2.027 -0.175 0.141 1.505 0.914 ----- RESID 64 (D): -0.461 0.189 1.958 1.331 0.659 ----- RESID 65 (W): 0.435 -0.128 0.692 0.478 -0.192 -0.732 RESID 66 (E): 1.635 -0.094 -0.375 0.454 -0.444 ----- RESID 67 (A): -1.184 0.003 0.214 -0.316 -0.025 -0.597 RESID 68 (V): -5.485 0.315 -0.211 -2.674 0.427 -0.417 RESID 69 (W): 3.512 -0.022 1.652 -1.616 2.030 -0.746 RESID 70 (D): -3.447 0.055 -0.395 -1.090 -1.205 ----- RESID 71 (Q): 0.502 0.077 0.105 -0.776 0.259 0.279 RESID 72 (L): -0.789 -0.146 0.546 0.188 0.057 -0.353 RESID 73 (D): -1.827 -0.271 0.057 1.058 -1.383 ----- RESID 74 (D): -2.671 0.110 -0.691 -0.573 0.092 ----- RESID 75 (L): -1.227 -0.057 0.939 -0.107 0.849 -0.392 RESID 76 (N): 5.002 0.113 0.183 -0.607 -0.974 1.103 RESID 77 (L): 0.234 -0.157 -1.312 -1.626 0.532 0.680 RESID 78 (E): -0.742 -0.483 0.845 1.113 0.193 ----- RESID 79 (G): -0.909 ----- 0.014 0.105 ----- -0.396 RESID 80 (K): 0.875 -0.245 -0.788 0.743 -0.471 ----- RESID 81 (I): -0.271 0.131 -0.691 -1.645 -0.137 -0.430 RESID 82 (V): 2.011 0.260 -1.544 0.210 0.261 0.013 RESID 83 (A): 1.147 0.127 -0.580 -0.185 2.291 0.437 RESID 84 (L): -2.237 -0.151 -1.027 -0.258 1.553 1.378 RESID 85 (Y): -3.086 -0.357 -1.353 0.982 1.588 0.557 RESID 86 (G): 2.309 ----- -1.161 -0.225 ----- 0.423 RESID 87 (L): 4.776 0.189 2.340 0.636 -0.168 -1.137 RESID 88 (G): 1.029 ----- 1.096 1.865 ----- -0.266 RESID 89 (D): 1.635 -0.287 -0.855 -0.060 0.061 ----- RESID 90 (Q): -2.004 -0.439 -3.033 0.162 -0.735 -0.763 RESID 91 (L): -0.883 0.233 1.435 -0.227 -0.302 -0.881 RESID 92 (G): 4.889 ----- -0.077 0.512 ----- 0.477 RESID 93 (Y): -3.104 -0.358 0.350 0.243 -0.923 -1.149 RESID 94 (G): 1.910 ----- 2.786 2.767 ----- -0.115 RESID 95 (E): 3.098 0.047 -2.387 -0.649 -0.738 ----- RESID 96 (W): 0.795 0.553 1.003 -0.582 -1.734 0.067 RESID 97 (F): 8.345 1.139 -3.160 -3.806 2.152 -2.162 RESID 98 (L): -7.244 -0.467 1.755 0.540 -0.006 -0.485 RESID 99 (D): 0.125 -0.386 1.222 1.044 -1.152 ----- RESID 100 (A): -3.159 -0.182 -0.804 -0.085 1.220 0.624 RESID 101 (L): -1.759 -0.316 0.117 -0.060 0.871 -0.973 RESID 102 (G): -2.917 ----- -0.680 0.709 ----- -0.431 RESID 103 (M): -1.286 0.027 1.092 0.167 0.604 0.213 RESID 104 (L): 3.477 0.206 -0.886 0.303 0.100 -0.390 RESID 105 (H): -0.419 -0.157 0.078 -0.301 -1.247 -0.415 RESID 106 (D): 1.124 -0.084 0.867 0.571 -0.774 ----- RESID 107 (K): 1.874 0.026 -1.323 -0.531 0.140 ----- RESID 108 (L): -2.631 0.005 0.454 -1.130 0.705 -0.585 RESID 109 (S): 1.209 -0.034 -1.204 1.044 -0.240 -0.240 RESID 110 (T): -5.221 0.366 0.449 -2.198 0.267 -0.794 RESID 111 (K): 0.101 0.141 0.404 0.341 -1.255 ----- RESID 112 (G): -0.206 ----- 2.168 1.388 ----- 0.693 RESID 113 (V): -2.613 -0.010 -0.145 -1.327 -0.588 -0.085 RESID 114 (K): 4.028 -0.082 0.125 -0.299 -1.417 ----- RESID 115 (F): 3.232 -0.006 1.625 1.505 -0.995 -0.225 RESID 116 (V): 1.950 -0.201 -0.672 -0.326 -0.629 0.587 RESID 117 (G): 0.988 ----- 1.477 2.344 ----- 1.177 RESID 118 (Y): 0.143 0.305 1.648 -3.501 -3.378 1.007 RESID 119 (W): 5.155 0.832 -0.910 -0.655 2.358 -0.349 RESID 120 (P): ----- 0.051 ----- 0.861 -0.350 ----- RESID 121 (T): -1.942 0.600 1.221 -0.582 1.466 -0.937 RESID 122 (E): 2.186 0.187 -0.011 0.830 -0.161 ----- RESID 123 (G): 1.579 ----- 0.329 -0.488 ----- 0.343 RESID 124 (Y): -0.074 0.396 1.472 -0.869 -1.984 0.326 RESID 125 (E): 2.552 -0.007 -2.194 0.002 -0.475 ----- RESID 126 (F): -0.048 0.258 -0.635 -1.238 0.965 -0.212 RESID 127 (T): -8.047 1.009 1.188 -1.544 2.742 0.782 RESID 128 (S): 3.032 0.206 1.323 -0.496 1.248 -0.724 RESID 129 (P): ----- 0.096 ----- -1.357 0.061 ----- RESID 130 (K): 1.560 -0.133 ----- 3.238 -0.529 ----- RESID 131 (P): ----- -0.093 -1.279 2.446 0.889 ----- RESID 132 (V): -4.292 0.255 0.200 -0.779 -1.155 -0.945 RESID 133 (I): 1.732 -0.171 0.050 1.506 1.720 -0.056 RESID 134 (A): -1.269 0.062 1.081 -1.529 -0.417 0.009 RESID 135 (D): -5.362 -0.424 -0.251 1.850 -1.558 ----- RESID 136 (G): -3.769 ----- -0.002 -0.324 ----- -0.730 RESID 137 (Q): 1.132 -0.389 0.892 1.787 -0.041 0.007 RESID 138 (L): 1.999 -0.090 0.592 0.357 1.477 0.090 RESID 139 (F): -0.001 0.279 0.604 -0.756 3.774 1.051 RESID 140 (V): -6.542 -0.340 -2.831 -2.257 -1.090 -0.700 RESID 141 (G): 1.760 ----- -1.118 1.353 ----- -0.224 RESID 142 (L): -2.611 -1.042 -1.601 0.992 -4.554 -0.159 RESID 143 (A): -1.552 -0.059 -0.482 -0.906 3.933 -2.999 RESID 144 (L): 1.185 -0.112 -0.883 -0.419 -0.318 0.606 RESID 145 (D): -1.274 0.145 0.779 -0.039 -1.107 ----- RESID 146 (E): 0.536 -0.254 0.787 0.221 0.063 ----- RESID 147 (T): 3.078 -0.263 0.337 2.220 0.214 0.041 RESID 148 (N): -2.267 0.139 -0.405 0.019 2.103 0.063 RESID 149 (Q): -2.181 0.576 1.118 -1.958 1.107 -1.273 RESID 150 (Y): 2.956 -0.030 1.655 -0.065 -0.289 -0.815 RESID 151 (D): 1.532 -0.195 -0.800 -0.156 -2.428 ----- RESID 152 (L): -0.015 0.132 0.284 -0.700 -0.329 -0.330 RESID 153 (S): -0.386 -0.077 -1.446 1.611 0.234 -1.389 RESID 154 (D): 1.003 -0.040 0.906 1.592 -1.420 ----- RESID 155 (E): 2.854 0.074 0.511 0.452 -0.003 ----- RESID 156 (R): 1.971 -0.159 -1.732 1.677 0.206 ----- RESID 157 (I): -2.833 -0.318 0.907 0.628 0.973 1.128 RESID 158 (Q): 0.962 -0.035 0.423 1.421 0.116 0.504 RESID 159 (S): 0.105 -0.049 0.584 1.901 0.379 0.644 RESID 160 (W): 1.373 0.472 0.312 0.744 -0.023 0.977 RESID 161 (C): -1.112 0.149 -0.198 0.737 1.085 -0.044 RESID 162 (E): -1.942 -0.093 1.141 0.622 0.111 ----- RESID 163 (Q): 2.798 0.047 1.440 1.638 -0.045 0.675 RESID 164 (I): -3.904 0.140 1.340 2.193 0.094 0.917 RESID 165 (L): 7.670 -0.048 2.955 1.066 -0.152 -0.118 RESID 166 (N): 1.801 -0.105 1.437 0.475 -1.219 -0.184 RESID 167 (E): -0.557 0.048 0.914 0.336 1.288 ----- RESID 168 (M): 0.908 -0.235 -1.506 -0.183 0.691 0.208 RESID 169 (A): 0.518 0.024 0.170 -0.288 -0.032 -0.366 RESID 170 (E): 1.218 -0.036 -2.169 -0.832 0.249 ----- RESID 171 (H): -2.494 0.128 -1.953 -2.245 0.493 0.040 RESID 172 (Y): 3.083 0.075 -0.299 -0.433 -0.100 -0.037 DATA CS_STAT_INFO N RMS: 3.219 ppm Count: 165 Average Difference: -0.379 +/- 3.206 ppm DATA CS_STAT_INFO HA RMS: 0.439 ppm Count: 186 Average Difference: -0.007 +/- 0.440 ppm DATA CS_STAT_INFO C RMS: 1.183 ppm Count: 168 Average Difference: 0.042 +/- 1.186 ppm DATA CS_STAT_INFO CA RMS: 1.238 ppm Count: 171 Average Difference: -0.113 +/- 1.237 ppm DATA CS_STAT_INFO CB RMS: 1.273 ppm Count: 155 Average Difference: -0.097 +/- 1.273 ppm DATA CS_STAT_INFO HN RMS: 0.889 ppm Count: 123 Average Difference: 0.030 +/- 0.892 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (N): N 123.320 123.320 119.780 3.540 RESID 2 (N): HA 5.208 5.208 5.112 0.096 RESID 2 (N): C 174.590 174.590 174.505 0.085 RESID 2 (N): CA 53.000 53.000 52.815 0.185 RESID 2 (N): CB 39.970 39.970 40.299 -0.329 RESID 2 (N): H 9.428 9.428 8.706 0.722 RESID 3 (M): N 120.920 120.920 118.619 2.301 RESID 3 (M): HA 5.530 5.530 5.243 0.287 RESID 3 (M): C 174.400 174.400 174.876 -0.476 RESID 3 (M): CA 54.643 54.643 54.302 0.341 RESID 3 (M): CB 34.637 34.637 37.625 -2.988 RESID 3 (M): H 8.751 8.751 9.135 -0.384 RESID 4 (G): N 115.542 115.542 109.204 6.338 RESID 4 (G): C 170.413 170.413 172.184 -1.771 RESID 4 (G): CA 43.102 43.102 43.747 -0.645 RESID 4 (G): H 8.927 8.927 8.817 0.110 RESID 5 (L): N 131.030 131.030 128.124 2.906 RESID 5 (L): HA 6.402 6.402 5.379 1.023 RESID 5 (L): C 175.952 175.952 174.560 1.392 RESID 5 (L): CA 53.450 53.450 52.960 0.490 RESID 5 (L): CB 44.592 44.592 41.986 2.606 RESID 5 (L): H 8.928 8.928 8.625 0.303 RESID 6 (F): N 125.790 125.790 125.923 -0.133 RESID 6 (F): HA 5.740 5.740 5.818 -0.078 RESID 6 (F): C 174.300 174.300 175.778 -1.478 RESID 6 (F): CA 55.320 55.320 56.105 -0.785 RESID 6 (F): CB 41.230 41.230 41.721 -0.491 RESID 6 (F): H 9.237 9.237 9.427 -0.190 RESID 7 (Y): N 117.289 117.289 116.687 0.602 RESID 7 (Y): HA 5.965 5.965 5.945 0.020 RESID 7 (Y): C 171.262 171.262 173.346 -2.084 RESID 7 (Y): CA 55.400 55.400 56.282 -0.882 RESID 7 (Y): CB 41.240 41.240 40.996 0.244 RESID 7 (Y): H 8.125 8.125 8.407 -0.282 RESID 8 (G): N 107.420 107.420 106.250 1.170 RESID 8 (G): C 172.000 172.000 172.153 -0.153 RESID 8 (G): CA 43.944 43.944 44.186 -0.242 RESID 8 (G): H 7.031 7.031 8.468 -1.437 RESID 9 (S): N 118.150 118.150 116.478 1.672 RESID 9 (S): HA 5.200 5.200 5.079 0.121 RESID 9 (S): C 175.000 175.000 174.759 0.241 RESID 9 (S): CA 57.570 57.570 57.336 0.234 RESID 9 (S): CB 66.700 66.700 65.956 0.744 RESID 9 (S): H 9.604 9.604 8.256 1.348 RESID 10 (S): N 131.193 131.193 120.061 11.132 RESID 10 (S): HA 4.775 4.775 4.390 0.385 RESID 10 (S): C 175.730 175.730 175.561 0.169 RESID 10 (S): CA 61.750 61.750 60.676 1.074 RESID 10 (S): CB 64.400 64.400 63.538 0.862 RESID 10 (S): H 11.636 11.636 8.815 2.821 RESID 11 (T): N 115.848 115.848 109.980 5.868 RESID 11 (T): HA 4.770 4.770 4.242 0.528 RESID 11 (T): C 173.700 173.700 174.124 -0.424 RESID 11 (T): CA 60.700 60.700 61.387 -0.687 RESID 11 (T): CB 67.430 67.430 68.581 -1.151 RESID 11 (T): H 9.550 9.550 7.952 1.598 RESID 12 (C): N 109.780 109.780 116.130 -6.350 RESID 12 (C): HA 4.070 4.070 4.096 -0.026 RESID 12 (C): C 176.220 176.220 175.482 0.738 RESID 12 (C): CA 63.600 63.600 60.138 3.462 RESID 12 (C): CB 26.400 26.400 25.862 0.538 RESID 12 (C): H 7.437 7.437 7.918 -0.481 RESID 13 (Y): N 127.830 127.830 119.454 8.376 RESID 13 (Y): HA 4.103 4.103 4.249 -0.146 RESID 13 (Y): C 180.880 180.880 178.400 2.480 RESID 13 (Y): CA 65.100 65.100 60.321 4.779 RESID 13 (Y): CB 36.835 36.835 37.483 -0.648 RESID 13 (Y): H 10.886 10.886 7.417 3.469 RESID 14 (T): N 124.428 124.428 114.393 10.035 RESID 14 (T): HA 4.160 4.160 4.066 0.094 RESID 14 (T): C 177.760 177.760 176.472 1.288 RESID 14 (T): CA 67.823 67.823 66.895 0.928 RESID 14 (T): CB 68.040 68.040 68.584 -0.544 RESID 14 (T): H 11.405 11.405 8.525 2.880 RESID 15 (E): N 123.050 123.050 122.383 0.667 RESID 15 (E): HA 2.890 2.890 3.238 -0.348 RESID 15 (E): C 176.392 176.392 178.641 -2.249 RESID 15 (E): CA 59.200 59.200 59.625 -0.425 RESID 15 (E): CB 30.450 30.450 29.408 1.042 RESID 16 (M): N 120.173 120.173 118.593 1.580 RESID 16 (M): HA 4.050 4.050 4.138 -0.088 RESID 16 (M): C 179.940 179.940 178.675 1.265 RESID 16 (M): CA 59.240 59.240 59.316 -0.076 RESID 16 (M): CB 32.970 32.970 32.900 0.070 RESID 16 (M): H 8.469 8.469 8.271 0.198 RESID 17 (A): N 121.930 121.930 121.594 0.336 RESID 17 (A): HA 3.836 3.836 3.864 -0.028 RESID 17 (A): C 177.900 177.900 178.811 -0.911 RESID 17 (A): CA 55.200 55.200 55.097 0.103 RESID 17 (A): CB 18.000 18.000 18.151 -0.151 RESID 17 (A): H 7.880 7.880 8.287 -0.406 RESID 18 (A): N 121.477 121.477 121.435 0.042 RESID 18 (A): HA 3.737 3.737 3.822 -0.085 RESID 18 (A): C 179.380 179.380 179.529 -0.149 RESID 18 (A): CA 55.000 55.000 55.223 -0.223 RESID 18 (A): CB 18.830 18.830 17.810 1.020 RESID 18 (A): H 7.374 7.374 8.254 -0.880 RESID 19 (E): N 116.650 116.650 118.202 -1.552 RESID 19 (E): HA 3.616 3.616 3.845 -0.229 RESID 19 (E): C 178.479 178.479 179.311 -0.832 RESID 19 (E): CA 59.730 59.730 59.585 0.145 RESID 19 (E): CB 29.300 29.300 29.377 -0.077 RESID 20 (K): N 119.470 119.470 119.788 -0.318 RESID 20 (K): HA 4.050 4.050 4.022 0.028 RESID 20 (K): C 179.116 179.116 179.064 0.052 RESID 20 (K): CA 59.830 59.830 59.449 0.381 RESID 20 (K): CB 32.850 32.850 32.433 0.417 RESID 21 (I): N 121.030 121.030 120.810 0.220 RESID 21 (I): HA 3.390 3.390 3.681 -0.291 RESID 21 (I): C 177.580 177.580 178.192 -0.612 RESID 21 (I): CA 65.820 65.820 65.799 0.021 RESID 21 (I): CB 38.348 38.348 37.915 0.433 RESID 21 (I): H 8.100 8.100 8.596 -0.496 RESID 22 (R): N 119.720 119.720 119.495 0.225 RESID 22 (R): HA 3.555 3.555 3.847 -0.292 RESID 22 (R): C 177.320 177.320 178.112 -0.792 RESID 22 (R): CA 59.720 59.720 59.724 -0.003 RESID 22 (R): CB 28.932 28.932 29.744 -0.812 RESID 23 (D): N 118.730 118.730 119.884 -1.154 RESID 23 (D): HA 4.363 4.363 4.422 -0.059 RESID 23 (D): C 178.330 178.330 178.784 -0.454 RESID 23 (D): CA 56.950 56.950 57.255 -0.305 RESID 23 (D): CB 40.240 40.240 40.851 -0.611 RESID 24 (I): N 121.090 121.090 119.494 1.596 RESID 24 (I): HA 3.796 3.796 3.777 0.019 RESID 24 (I): C 178.250 178.250 177.937 0.313 RESID 24 (I): CA 64.150 64.150 64.833 -0.683 RESID 24 (I): CB 38.480 38.480 38.283 0.197 RESID 24 (I): H 7.910 7.910 8.187 -0.277 RESID 25 (I): N 121.406 121.406 117.261 4.145 RESID 25 (I): HA 3.646 3.646 3.870 -0.224 RESID 25 (I): C 176.800 176.800 176.769 0.031 RESID 25 (I): CA 65.700 65.700 63.030 2.670 RESID 25 (I): CB 38.190 38.190 38.937 -0.747 RESID 25 (I): H 8.476 8.476 8.063 0.413 RESID 26 (G): N 108.900 108.900 105.169 3.731 RESID 26 (G): C 173.710 173.710 172.258 1.452 RESID 26 (G): CA 44.330 44.330 44.683 -0.353 RESID 26 (G): H 8.016 8.016 7.812 0.204 RESID 27 (P): HA 4.338 4.338 4.701 -0.363 RESID 27 (P): C 177.200 177.200 177.142 0.058 RESID 27 (P): CA 64.686 64.686 63.506 1.180 RESID 27 (P): CB 32.200 32.200 32.028 0.172 RESID 28 (E): N 116.295 116.295 118.235 -1.940 RESID 28 (E): HA 4.270 4.270 4.197 0.073 RESID 28 (E): C 176.980 176.980 177.159 -0.179 RESID 28 (E): CA 57.740 57.740 58.456 -0.716 RESID 28 (E): CB 28.670 28.670 29.552 -0.882 RESID 29 (L): N 120.250 120.250 112.504 7.746 RESID 29 (L): HA 4.636 4.636 4.658 -0.022 RESID 29 (L): C 175.770 175.770 175.715 0.055 RESID 29 (L): CA 55.800 55.800 55.502 0.298 RESID 29 (L): CB 45.100 45.100 44.083 1.017 RESID 29 (L): H 7.940 7.940 7.603 0.337 RESID 30 (V): N 118.693 118.693 121.089 -2.396 RESID 30 (V): HA 4.648 4.648 4.798 -0.150 RESID 30 (V): C 174.347 174.347 175.737 -1.390 RESID 30 (V): CA 60.868 60.868 61.561 -0.693 RESID 30 (V): CB 34.580 34.580 33.144 1.436 RESID 30 (V): H 7.434 7.434 8.006 -0.572 RESID 31 (T): N 123.800 123.800 121.704 2.096 RESID 31 (T): HA 4.362 4.362 4.526 -0.164 RESID 31 (T): C 172.964 172.964 173.201 -0.237 RESID 31 (T): CA 61.720 61.720 60.926 0.794 RESID 31 (T): CB 70.485 70.485 70.727 -0.242 RESID 31 (T): H 7.844 7.844 8.142 -0.298 RESID 32 (L): N 127.800 127.800 127.027 0.773 RESID 32 (L): HA 4.684 4.684 4.600 0.084 RESID 32 (L): C 176.600 176.600 176.392 0.208 RESID 32 (L): CA 55.155 55.155 55.085 0.070 RESID 32 (L): CB 43.850 43.850 42.655 1.195 RESID 32 (L): H 8.660 8.660 8.569 0.091 RESID 33 (H): N 119.670 119.670 120.102 -0.432 RESID 33 (H): HA 4.400 4.400 4.828 -0.428 RESID 33 (H): C 171.667 171.667 173.322 -1.655 RESID 33 (H): CA 55.200 55.200 54.804 0.396 RESID 33 (H): CB 32.200 32.200 31.349 0.851 RESID 33 (H): H 9.060 9.060 8.765 0.295 RESID 34 (N): N 124.068 124.068 123.127 0.941 RESID 34 (N): HA 3.434 3.434 4.038 -0.604 RESID 34 (N): C 178.000 178.000 176.008 1.992 RESID 34 (N): CA 51.429 51.429 51.950 -0.521 RESID 34 (N): CB 38.560 38.560 39.032 -0.472 RESID 34 (N): H 8.780 8.780 8.181 0.599 RESID 35 (L): N 129.040 129.040 126.397 2.643 RESID 35 (L): HA 4.315 4.315 4.173 0.142 RESID 35 (L): C 177.700 177.700 177.867 -0.167 RESID 35 (L): CA 56.480 56.480 56.390 0.090 RESID 35 (L): CB 42.300 42.300 40.805 1.495 RESID 35 (L): H 8.821 8.821 8.525 0.296 RESID 36 (K): N 121.043 121.043 116.629 4.414 RESID 36 (K): HA 3.880 3.880 3.967 -0.087 RESID 36 (K): C 176.230 176.230 176.950 -0.720 RESID 36 (K): CA 59.420 59.420 58.405 1.015 RESID 36 (K): CB 33.270 33.270 32.522 0.748 RESID 37 (D): N 114.965 114.965 118.117 -3.152 RESID 37 (D): HA 4.777 4.777 4.788 -0.011 RESID 37 (D): C 175.440 175.440 175.966 -0.526 RESID 37 (D): CA 54.711 54.711 54.510 0.201 RESID 37 (D): CB 44.700 44.700 43.511 1.189 RESID 38 (D): N 121.650 121.650 121.646 0.004 RESID 38 (D): HA 4.870 4.870 4.840 0.030 RESID 38 (D): C 174.852 174.852 176.040 -1.188 RESID 38 (D): CA 53.080 53.080 54.680 -1.600 RESID 38 (D): CB 42.110 42.110 42.283 -0.173 RESID 39 (S): N 115.207 115.207 117.772 -2.565 RESID 39 (S): HA 4.585 4.585 4.650 -0.065 RESID 39 (S): C 175.040 175.040 174.323 0.717 RESID 39 (S): CA 54.960 54.960 56.582 -1.622 RESID 39 (S): CB 64.720 64.720 63.471 1.249 RESID 39 (S): H 8.351 8.351 8.577 -0.226 RESID 40 (P): HA 4.005 4.005 4.339 -0.334 RESID 40 (P): C 176.730 176.730 177.747 -1.017 RESID 40 (P): CA 63.900 63.900 63.933 -0.033 RESID 40 (P): CB 31.400 31.400 31.820 -0.420 RESID 41 (K): N 121.150 121.150 119.816 1.334 RESID 41 (K): HA 3.912 3.912 4.009 -0.097 RESID 41 (K): C 179.600 179.600 178.505 1.095 RESID 41 (K): CA 58.200 58.200 59.381 -1.181 RESID 41 (K): CB 32.000 32.000 31.680 0.320 RESID 42 (L): N 118.103 118.103 115.871 2.232 RESID 42 (L): HA 4.037 4.037 4.203 -0.166 RESID 42 (L): C 178.760 178.760 178.856 -0.096 RESID 42 (L): CA 57.180 57.180 57.278 -0.098 RESID 42 (L): CB 41.973 41.973 41.033 0.940 RESID 42 (L): H 7.600 7.600 7.524 0.076 RESID 43 (M): N 118.917 118.917 118.253 0.664 RESID 43 (M): HA 3.750 3.750 4.349 -0.599 RESID 43 (M): C 177.680 177.680 176.780 0.900 RESID 43 (M): CA 59.730 59.730 57.935 1.795 RESID 43 (M): CB 32.700 32.700 32.138 0.562 RESID 43 (M): H 8.202 8.202 8.022 0.180 RESID 44 (E): N 110.924 110.924 116.594 -5.670 RESID 44 (E): HA 3.740 3.740 4.242 -0.502 RESID 44 (E): C 178.130 178.130 178.852 -0.722 RESID 44 (E): CA 59.400 59.400 58.402 0.998 RESID 44 (E): CB 29.550 29.550 29.975 -0.425 RESID 45 (Q): N 115.756 115.756 118.318 -2.562 RESID 45 (Q): HA 4.183 4.183 4.019 0.164 RESID 45 (Q): C 175.414 175.414 177.156 -1.742 RESID 45 (Q): CA 56.180 56.180 57.551 -1.371 RESID 45 (Q): CB 28.600 28.600 29.072 -0.472 RESID 45 (Q): H 7.516 7.516 7.524 -0.008 RESID 46 (Y): N 117.860 117.860 118.678 -0.818 RESID 46 (Y): HA 4.663 4.663 4.377 0.286 RESID 46 (Y): C 175.500 175.500 177.078 -1.578 RESID 46 (Y): CA 58.486 58.486 59.408 -0.922 RESID 46 (Y): CB 41.470 41.470 38.210 3.260 RESID 46 (Y): H 6.996 6.996 7.218 -0.222 RESID 47 (D): N 121.683 121.683 121.490 0.193 RESID 47 (D): HA 4.700 4.700 4.656 0.044 RESID 47 (D): C 175.610 175.610 175.177 0.433 RESID 47 (D): CA 56.700 56.700 57.051 -0.351 RESID 47 (D): CB 43.000 43.000 41.904 1.096 RESID 48 (V): N 118.628 118.628 116.341 2.287 RESID 48 (V): HA 5.034 5.034 4.784 0.250 RESID 48 (V): C 174.190 174.190 174.007 0.183 RESID 48 (V): CA 60.190 60.190 61.414 -1.224 RESID 48 (V): CB 36.100 36.100 36.294 -0.194 RESID 48 (V): H 7.628 7.628 7.393 0.235 RESID 49 (L): N 128.190 128.190 123.070 5.120 RESID 49 (L): HA 5.603 5.603 5.449 0.154 RESID 49 (L): C 174.880 174.880 175.485 -0.605 RESID 49 (L): CA 52.240 52.240 53.802 -1.562 RESID 49 (L): CB 45.340 45.340 46.387 -1.047 RESID 49 (L): H 9.407 9.407 8.951 0.456 RESID 50 (I): N 124.550 124.550 121.081 3.469 RESID 50 (I): HA 5.700 5.700 5.105 0.595 RESID 50 (I): C 175.300 175.300 174.589 0.711 RESID 50 (I): CA 59.864 59.864 60.893 -1.029 RESID 50 (I): CB 40.250 40.250 41.158 -0.908 RESID 50 (I): H 9.238 9.238 9.216 0.022 RESID 51 (L): N 127.460 127.460 128.519 -1.059 RESID 51 (L): HA 6.185 6.185 5.864 0.321 RESID 51 (L): C 174.544 174.544 175.948 -1.404 RESID 51 (L): CA 52.820 52.820 53.637 -0.817 RESID 51 (L): CB 43.637 43.637 45.836 -2.199 RESID 51 (L): H 9.228 9.228 9.121 0.107 RESID 52 (G): N 107.760 107.760 112.106 -4.346 RESID 52 (G): C 174.710 174.710 172.615 2.095 RESID 52 (G): CA 43.870 43.870 43.646 0.224 RESID 52 (G): H 8.860 8.860 9.305 -0.445 RESID 53 (I): N 123.890 123.890 120.888 3.002 RESID 53 (I): HA 5.270 5.270 4.796 0.474 RESID 53 (I): C 172.630 172.630 173.080 -0.450 RESID 53 (I): CA 56.680 56.680 56.475 0.205 RESID 53 (I): CB 44.160 44.160 39.752 4.408 RESID 53 (I): H 8.458 8.458 8.194 0.264 RESID 54 (P): HA 5.388 5.388 4.986 0.402 RESID 54 (P): C 175.000 175.000 176.412 -1.412 RESID 54 (P): CA 61.600 61.600 62.116 -0.516 RESID 54 (P): CB 32.300 32.300 32.987 -0.687 RESID 55 (T): N 112.754 112.754 118.241 -5.487 RESID 55 (T): HA 4.452 4.452 4.832 -0.380 RESID 55 (T): C 172.480 172.480 173.894 -1.414 RESID 55 (T): CA 62.350 62.350 62.715 -0.365 RESID 55 (T): CB 70.230 70.230 70.124 0.106 RESID 55 (T): H 6.523 6.523 8.161 -1.638 RESID 56 (W): N 130.044 130.044 125.408 4.636 RESID 56 (W): HA 2.715 2.715 4.620 -1.905 RESID 56 (W): C 172.890 172.890 175.282 -2.392 RESID 56 (W): CA 56.650 56.650 56.410 0.241 RESID 56 (W): CB 33.000 33.000 32.060 0.940 RESID 56 (W): H 8.450 8.450 9.055 -0.605 RESID 57 (D): N 115.275 115.275 120.745 -5.470 RESID 57 (D): HA 4.352 4.352 3.852 0.500 RESID 57 (D): C 173.660 173.660 174.857 -1.197 RESID 57 (D): CA 56.230 56.230 55.064 1.166 RESID 57 (D): CB 40.170 40.170 39.890 0.280 RESID 58 (F): N 112.840 112.840 117.908 -5.068 RESID 58 (F): HA 3.324 3.324 3.546 -0.222 RESID 58 (F): C 175.730 175.730 176.304 -0.574 RESID 58 (F): CA 58.823 58.823 57.586 1.237 RESID 58 (F): CB 34.754 34.754 37.072 -2.318 RESID 58 (F): H 7.640 7.640 7.506 0.134 RESID 59 (G): N 104.940 104.940 106.769 -1.829 RESID 59 (G): C 173.750 173.750 174.080 -0.330 RESID 59 (G): CA 46.290 46.290 45.180 1.110 RESID 59 (G): H 8.024 8.024 8.774 -0.750 RESID 60 (E): N 120.045 120.045 119.228 0.817 RESID 60 (E): HA 4.413 4.413 4.446 -0.033 RESID 60 (E): C 176.050 176.050 175.650 0.400 RESID 60 (E): CA 54.620 54.620 54.829 -0.209 RESID 60 (E): CB 30.610 30.610 31.656 -1.046 RESID 61 (I): N 120.790 120.790 121.707 -0.917 RESID 61 (I): HA 3.467 3.467 4.206 -0.739 RESID 61 (I): C 175.130 175.130 176.064 -0.934 RESID 61 (I): CA 61.547 61.547 60.956 0.591 RESID 61 (I): CB 38.850 38.850 38.937 -0.087 RESID 61 (I): H 8.200 8.200 7.958 0.242 RESID 62 (Q): N 124.520 124.520 123.405 1.115 RESID 62 (Q): HA 3.956 3.956 4.091 -0.135 RESID 62 (Q): C 177.160 177.160 177.155 0.005 RESID 62 (Q): CA 57.610 57.610 56.906 0.704 RESID 62 (Q): CB 27.650 27.650 30.012 -2.362 RESID 62 (Q): H 5.667 5.667 8.123 -2.456 RESID 63 (E): N 124.570 124.570 126.119 -1.549 RESID 63 (E): HA 3.986 3.986 4.227 -0.241 RESID 63 (E): C 177.300 177.300 177.353 -0.053 RESID 63 (E): CA 60.720 60.720 58.872 1.848 RESID 63 (E): CB 30.120 30.120 29.259 0.861 RESID 64 (D): N 119.060 119.060 119.673 -0.613 RESID 64 (D): HA 4.620 4.620 4.514 0.106 RESID 64 (D): C 179.180 179.180 177.216 1.964 RESID 64 (D): CA 57.950 57.950 55.914 2.036 RESID 64 (D): CB 40.950 40.950 40.753 0.197 RESID 65 (W): N 121.070 121.070 121.356 -0.286 RESID 65 (W): HA 4.340 4.340 4.499 -0.159 RESID 65 (W): C 178.970 178.970 177.990 0.980 RESID 65 (W): CA 60.820 60.820 60.999 -0.179 RESID 65 (W): CB 30.400 30.400 30.356 0.044 RESID 65 (W): H 7.350 7.350 8.030 -0.680 RESID 66 (E): N 120.900 120.900 118.665 2.235 RESID 66 (E): HA 3.840 3.840 3.889 -0.049 RESID 66 (E): C 178.750 178.750 179.097 -0.347 RESID 66 (E): CA 60.000 60.000 59.431 0.569 RESID 66 (E): CB 28.860 28.860 29.247 -0.386 RESID 67 (A): N 119.130 119.130 120.099 -0.969 RESID 67 (A): HA 4.253 4.253 4.261 -0.008 RESID 67 (A): C 179.410 179.410 179.102 0.308 RESID 67 (A): CA 54.580 54.580 54.751 -0.171 RESID 67 (A): CB 18.810 18.810 18.906 -0.096 RESID 67 (A): H 7.640 7.640 7.804 -0.164 RESID 68 (V): N 106.845 106.845 111.659 -4.814 RESID 68 (V): HA 4.810 4.810 4.553 0.257 RESID 68 (V): C 176.750 176.750 176.939 -0.189 RESID 68 (V): CA 59.610 59.610 61.912 -2.302 RESID 68 (V): CB 32.620 32.620 32.292 0.328 RESID 68 (V): H 7.219 7.219 7.679 -0.460 RESID 69 (W): N 127.630 127.630 124.369 3.261 RESID 69 (W): HA 4.238 4.238 4.258 -0.020 RESID 69 (W): C 178.670 178.670 176.904 1.766 RESID 69 (W): CA 61.220 61.220 62.804 -1.585 RESID 69 (W): CB 31.630 31.630 29.678 1.952 RESID 69 (W): H 7.832 7.832 8.567 -0.735 RESID 70 (D): N 114.544 114.544 118.221 -3.677 RESID 70 (D): HA 4.522 4.522 4.444 0.078 RESID 70 (D): C 178.670 178.670 179.023 -0.353 RESID 70 (D): CA 56.000 56.000 57.218 -1.218 RESID 70 (D): CB 39.850 39.850 40.992 -1.142 RESID 71 (Q): N 120.040 120.040 119.341 0.699 RESID 71 (Q): HA 4.184 4.184 4.122 0.062 RESID 71 (Q): C 178.910 178.910 178.830 0.080 RESID 71 (Q): CA 57.610 57.610 58.354 -0.744 RESID 71 (Q): CB 29.100 29.100 28.835 0.265 RESID 71 (Q): H 7.995 7.995 7.720 0.275 RESID 72 (L): N 117.400 117.400 118.110 -0.710 RESID 72 (L): HA 3.813 3.813 3.979 -0.166 RESID 72 (L): C 178.650 178.650 178.057 0.593 RESID 72 (L): CA 57.200 57.200 56.982 0.218 RESID 72 (L): CB 41.410 41.410 41.403 0.007 RESID 72 (L): H 7.450 7.450 7.582 -0.132 RESID 73 (D): N 115.750 115.750 117.605 -1.855 RESID 73 (D): HA 4.168 4.168 4.429 -0.261 RESID 73 (D): C 177.560 177.560 177.539 0.021 RESID 73 (D): CA 57.400 57.400 56.346 1.054 RESID 73 (D): CB 40.100 40.100 41.514 -1.414 RESID 74 (D): N 117.223 117.223 119.980 -2.757 RESID 74 (D): HA 4.703 4.703 4.581 0.122 RESID 74 (D): C 176.388 176.388 177.111 -0.723 RESID 74 (D): CA 54.500 54.500 55.129 -0.629 RESID 74 (D): CB 41.700 41.700 41.557 0.143 RESID 75 (L): N 118.316 118.316 119.605 -1.289 RESID 75 (L): HA 4.285 4.285 4.411 -0.126 RESID 75 (L): C 176.820 176.820 175.913 0.907 RESID 75 (L): CA 54.400 54.400 54.448 -0.048 RESID 75 (L): CB 43.280 43.280 42.476 0.804 RESID 75 (L): H 6.960 6.960 7.339 -0.379 RESID 76 (N): N 123.045 123.045 117.999 5.046 RESID 76 (N): HA 4.890 4.890 4.800 0.090 RESID 76 (N): C 174.950 174.950 174.772 0.178 RESID 76 (N): CA 52.050 52.050 52.564 -0.514 RESID 76 (N): CB 37.500 37.500 38.429 -0.929 RESID 76 (N): H 9.890 9.890 8.783 1.107 RESID 77 (L): N 123.494 123.494 123.244 0.250 RESID 77 (L): HA 4.370 4.370 4.512 -0.142 RESID 77 (L): C 175.040 175.040 176.292 -1.252 RESID 77 (L): CA 52.250 52.250 53.825 -1.575 RESID 77 (L): CB 42.900 42.900 42.237 0.663 RESID 77 (L): H 8.730 8.730 8.054 0.676 RESID 78 (E): N 120.870 120.870 121.061 -0.191 RESID 78 (E): HA 3.900 3.900 4.399 -0.499 RESID 78 (E): C 178.660 178.660 177.791 0.869 RESID 78 (E): CA 58.760 58.760 57.416 1.344 RESID 78 (E): CB 29.400 29.400 29.416 -0.016 RESID 79 (G): N 113.240 113.240 113.538 -0.298 RESID 79 (G): C 174.460 174.460 173.515 0.945 RESID 79 (G): CA 45.430 45.430 45.539 -0.109 RESID 79 (G): H 8.474 8.474 8.768 -0.294 RESID 80 (K): N 120.295 120.295 117.774 2.521 RESID 80 (K): HA 4.358 4.358 4.744 -0.386 RESID 80 (K): C 175.360 175.360 175.247 0.113 RESID 80 (K): CA 56.970 56.970 54.222 2.748 RESID 80 (K): CB 33.200 33.200 35.270 -2.070 RESID 81 (I): N 122.400 122.400 120.821 1.579 RESID 81 (I): HA 4.793 4.793 4.719 0.074 RESID 81 (I): C 174.760 174.760 175.419 -0.659 RESID 81 (I): CA 59.830 59.830 60.973 -1.143 RESID 81 (I): CB 38.700 38.700 39.302 -0.602 RESID 81 (I): H 7.400 7.400 7.889 -0.489 RESID 82 (V): N 127.840 127.840 124.344 3.496 RESID 82 (V): HA 5.262 5.262 4.993 0.269 RESID 82 (V): C 172.724 172.724 174.324 -1.600 RESID 82 (V): CA 60.410 60.410 60.283 0.127 RESID 82 (V): CB 35.400 35.400 35.132 0.268 RESID 82 (V): H 8.790 8.790 8.735 0.055 RESID 83 (A): N 131.347 131.347 130.143 1.204 RESID 83 (A): HA 5.382 5.382 5.309 0.073 RESID 83 (A): C 175.750 175.750 176.370 -0.620 RESID 83 (A): CA 49.870 49.870 50.140 -0.270 RESID 83 (A): CB 23.450 23.450 21.216 2.234 RESID 83 (A): H 9.300 9.300 8.961 0.339 RESID 84 (L): N 124.200 124.200 126.566 -2.366 RESID 84 (L): HA 5.520 5.520 5.686 -0.166 RESID 84 (L): C 175.760 175.760 176.841 -1.081 RESID 84 (L): CA 53.500 53.500 53.820 -0.320 RESID 84 (L): CB 44.900 44.900 43.491 1.409 RESID 84 (L): H 10.287 10.287 9.054 1.233 RESID 85 (Y): N 115.912 115.912 119.210 -3.298 RESID 85 (Y): HA 4.960 4.960 5.339 -0.379 RESID 85 (Y): C 172.372 172.372 173.792 -1.420 RESID 85 (Y): CA 56.100 56.100 55.085 1.015 RESID 85 (Y): CB 43.030 43.030 41.505 1.525 RESID 85 (Y): H 9.257 9.257 8.856 0.401 RESID 86 (G): N 107.800 107.800 105.725 2.075 RESID 86 (G): C 170.330 170.330 171.458 -1.128 RESID 86 (G): CA 44.370 44.370 44.725 -0.355 RESID 86 (G): H 9.027 9.027 8.663 0.364 RESID 87 (L): N 123.458 123.458 118.599 4.859 RESID 87 (L): HA 5.465 5.465 5.249 0.216 RESID 87 (L): C 178.100 178.100 175.868 2.232 RESID 87 (L): CA 53.590 53.590 53.046 0.544 RESID 87 (L): CB 45.340 45.340 45.833 -0.493 RESID 87 (L): H 6.580 6.580 7.730 -1.150 RESID 88 (G): N 108.966 108.966 107.351 1.615 RESID 88 (G): C 172.820 172.820 171.620 1.200 RESID 88 (G): CA 46.660 46.660 45.640 1.020 RESID 88 (G): H 8.070 8.070 7.966 0.104 RESID 89 (D): N 121.150 121.150 117.502 3.648 RESID 89 (D): HA 5.246 5.246 5.259 -0.013 RESID 89 (D): C 176.220 176.220 176.105 0.115 RESID 89 (D): CA 52.470 52.470 52.929 -0.459 RESID 89 (D): CB 42.480 42.480 44.163 -1.683 RESID 90 (Q): N 123.970 123.970 122.501 1.469 RESID 90 (Q): HA 3.488 3.488 4.022 -0.534 RESID 90 (Q): C 173.646 173.646 176.118 -2.472 RESID 90 (Q): CA 58.310 58.310 57.300 1.010 RESID 90 (Q): CB 28.210 28.210 28.540 -0.330 RESID 90 (Q): H 8.623 8.623 8.587 0.036 RESID 91 (L): N 118.017 118.017 119.400 -1.383 RESID 91 (L): HA 4.375 4.375 4.152 0.223 RESID 91 (L): C 180.160 180.160 178.492 1.668 RESID 91 (L): CA 56.060 56.060 56.377 -0.317 RESID 91 (L): CB 41.550 41.550 42.062 -0.512 RESID 91 (L): H 7.046 7.046 8.799 -1.753 RESID 92 (G): N 110.028 110.028 104.361 5.667 RESID 92 (G): C 174.912 174.912 174.312 0.600 RESID 92 (G): CA 46.180 46.180 45.397 0.783 RESID 92 (G): H 9.238 9.238 8.846 0.392 RESID 93 (Y): N 115.910 115.910 118.821 -2.911 RESID 93 (Y): HA 5.009 5.009 5.414 -0.405 RESID 93 (Y): C 176.850 176.850 176.838 0.012 RESID 93 (Y): CA 56.730 56.730 56.094 0.636 RESID 93 (Y): CB 38.130 38.130 38.120 0.010 RESID 93 (Y): H 6.962 6.962 7.626 -0.664 RESID 94 (G): N 111.630 111.630 111.096 0.534 RESID 94 (G): C 177.777 177.777 175.825 1.952 RESID 94 (G): CA 50.030 50.030 47.553 2.477 RESID 94 (G): H 7.835 7.835 8.034 -0.199 RESID 95 (E): N 122.450 122.450 120.142 2.308 RESID 95 (E): HA 3.918 3.918 3.923 -0.005 RESID 95 (E): C 175.300 175.300 176.762 -1.462 RESID 95 (E): CA 58.100 58.100 58.596 -0.496 RESID 95 (E): CB 27.511 27.511 27.995 -0.484 RESID 96 (W): N 118.790 118.790 117.091 1.699 RESID 96 (W): HA 5.444 5.444 4.906 0.538 RESID 96 (W): C 179.280 179.280 175.886 3.394 RESID 96 (W): CA 57.015 57.015 55.971 1.044 RESID 96 (W): CB 30.020 30.020 30.381 -0.361 RESID 96 (W): H 8.070 8.070 8.154 -0.084 RESID 97 (F): N 128.067 128.067 123.440 4.627 RESID 97 (F): HA 5.305 5.305 4.345 0.960 RESID 97 (F): C 173.227 173.227 175.988 -2.761 RESID 97 (F): CA 56.720 56.720 59.289 -2.569 RESID 97 (F): CB 39.940 39.940 39.476 0.464 RESID 97 (F): H 7.165 7.165 8.390 -1.225 RESID 98 (L): N 114.306 114.306 124.149 -9.843 RESID 98 (L): HA 3.490 3.490 3.652 -0.162 RESID 98 (L): C 179.365 179.365 177.142 2.223 RESID 98 (L): CA 55.460 55.460 55.398 0.062 RESID 98 (L): CB 38.230 38.230 38.751 -0.521 RESID 98 (L): H 7.453 7.453 8.742 -1.289 RESID 99 (D): N 122.354 122.354 120.858 1.496 RESID 99 (D): HA 3.933 3.933 4.359 -0.426 RESID 99 (D): C 178.800 178.800 177.259 1.541 RESID 99 (D): CA 59.180 59.180 57.536 1.644 RESID 99 (D): CB 40.430 40.430 41.365 -0.935 RESID 100 (A): N 118.568 118.568 121.823 -3.255 RESID 100 (A): HA 3.840 3.840 4.060 -0.220 RESID 100 (A): C 178.500 178.500 179.095 -0.595 RESID 100 (A): CA 54.916 54.916 55.172 -0.256 RESID 100 (A): CB 19.660 19.660 18.501 1.159 RESID 100 (A): H 8.682 8.682 7.958 0.724 RESID 101 (L): N 118.815 118.815 120.573 -1.758 RESID 101 (L): HA 3.680 3.680 3.987 -0.307 RESID 101 (L): C 178.930 178.930 178.883 0.047 RESID 101 (L): CA 57.700 57.700 57.833 -0.133 RESID 101 (L): CB 42.400 42.400 41.533 0.867 RESID 101 (L): H 6.637 6.637 7.343 -0.706 RESID 102 (G): N 103.700 103.700 106.440 -2.740 RESID 102 (G): C 175.530 175.530 176.159 -0.629 RESID 102 (G): CA 48.000 48.000 47.302 0.698 RESID 102 (G): H 7.330 7.330 7.900 -0.570 RESID 103 (M): N 120.330 120.330 121.675 -1.345 RESID 103 (M): HA 4.254 4.254 4.244 0.010 RESID 103 (M): C 179.688 179.688 178.651 1.037 RESID 103 (M): CA 59.615 59.615 59.628 -0.013 RESID 103 (M): CB 33.290 33.290 32.605 0.685 RESID 103 (M): H 8.407 8.407 8.037 0.370 RESID 104 (L): N 123.450 123.450 119.836 3.614 RESID 104 (L): HA 4.196 4.196 3.699 0.497 RESID 104 (L): C 177.620 177.620 178.734 -1.114 RESID 104 (L): CA 57.970 57.970 57.957 0.013 RESID 104 (L): CB 41.300 41.300 41.248 0.052 RESID 104 (L): H 8.330 8.330 8.802 -0.472 RESID 105 (H): N 119.040 119.040 119.260 -0.220 RESID 105 (H): HA 3.877 3.877 4.074 -0.197 RESID 105 (H): C 177.100 177.100 177.018 0.082 RESID 105 (H): CA 60.970 60.970 60.834 0.136 RESID 105 (H): CB 28.593 28.593 29.867 -1.274 RESID 105 (H): H 8.050 8.050 8.450 -0.400 RESID 106 (D): N 119.950 119.950 119.122 0.828 RESID 106 (D): HA 4.330 4.330 4.391 -0.061 RESID 106 (D): C 179.300 179.300 178.408 0.892 RESID 106 (D): CA 57.810 57.810 57.276 0.534 RESID 106 (D): CB 40.400 40.400 41.153 -0.753 RESID 107 (K): N 122.060 122.060 120.025 2.035 RESID 107 (K): HA 4.133 4.133 4.056 0.077 RESID 107 (K): C 178.100 178.100 179.467 -1.367 RESID 107 (K): CA 58.200 58.200 58.699 -0.499 RESID 107 (K): CB 32.360 32.360 32.141 0.219 RESID 108 (L): N 115.610 115.610 117.988 -2.378 RESID 108 (L): HA 4.068 4.068 4.113 -0.045 RESID 108 (L): C 178.866 178.866 178.318 0.548 RESID 108 (L): CA 55.954 55.954 56.975 -1.021 RESID 108 (L): CB 42.160 42.160 41.531 0.630 RESID 108 (L): H 7.828 7.828 8.481 -0.653 RESID 109 (S): N 116.362 116.362 114.795 1.567 RESID 109 (S): HA 4.299 4.299 4.324 -0.025 RESID 109 (S): C 175.660 175.660 176.891 -1.231 RESID 109 (S): CA 62.350 62.350 61.406 0.944 RESID 109 (S): CB 62.815 62.815 63.126 -0.311 RESID 109 (S): H 8.278 8.278 8.560 -0.282 RESID 110 (T): N 110.230 110.230 116.343 -6.113 RESID 110 (T): HA 4.615 4.615 4.271 0.344 RESID 110 (T): C 175.990 175.990 175.547 0.443 RESID 110 (T): CA 62.090 62.090 64.263 -2.173 RESID 110 (T): CB 68.800 68.800 68.635 0.165 RESID 110 (T): H 7.211 7.211 7.840 -0.629 RESID 111 (K): N 119.900 119.900 119.216 0.684 RESID 111 (K): HA 4.512 4.512 4.352 0.160 RESID 111 (K): C 176.916 176.916 176.538 0.378 RESID 111 (K): CA 55.654 55.654 55.796 -0.142 RESID 111 (K): CB 30.843 30.843 32.027 -1.184 RESID 112 (G): N 107.910 107.910 107.977 -0.067 RESID 112 (G): C 176.250 176.250 174.092 2.158 RESID 112 (G): CA 47.040 47.040 45.462 1.578 RESID 112 (G): H 8.366 8.366 7.538 0.828 RESID 113 (V): N 113.530 113.530 114.619 -1.089 RESID 113 (V): HA 4.474 4.474 4.377 0.097 RESID 113 (V): C 174.630 174.630 174.747 -0.117 RESID 113 (V): CA 59.450 59.450 60.776 -1.325 RESID 113 (V): CB 32.550 32.550 32.714 -0.164 RESID 113 (V): H 6.903 6.903 7.003 -0.100 RESID 114 (K): N 123.020 123.020 119.540 3.480 RESID 114 (K): HA 4.505 4.505 4.549 -0.044 RESID 114 (K): C 175.000 175.000 174.539 0.461 RESID 114 (K): CA 54.200 54.200 54.586 -0.386 RESID 114 (K): CB 33.340 33.340 34.759 -1.419 RESID 115 (F): N 123.290 123.290 120.061 3.229 RESID 115 (F): HA 5.713 5.713 5.799 -0.086 RESID 115 (F): C 177.605 177.605 176.034 1.571 RESID 115 (F): CA 58.610 58.610 56.137 2.473 RESID 115 (F): CB 41.000 41.000 42.144 -1.144 RESID 115 (F): H 8.494 8.494 8.441 0.053 RESID 116 (V): N 115.790 115.790 114.463 1.327 RESID 116 (V): HA 4.492 4.492 4.697 -0.205 RESID 116 (V): C 175.414 175.414 175.708 -0.294 RESID 116 (V): CA 58.986 58.986 59.374 -0.389 RESID 116 (V): CB 34.100 34.100 35.033 -0.933 RESID 116 (V): H 8.889 8.889 8.579 0.310 RESID 117 (G): N 108.300 108.300 107.143 1.157 RESID 117 (G): C 176.180 176.180 174.939 1.241 RESID 117 (G): CA 47.800 47.800 45.399 2.401 RESID 117 (G): H 9.810 9.810 8.620 1.190 RESID 118 (Y): N 120.050 120.050 119.614 0.436 RESID 118 (Y): HA 4.954 4.954 4.814 0.140 RESID 118 (Y): C 177.450 177.450 175.954 1.496 RESID 118 (Y): CA 56.240 56.240 57.550 -1.310 RESID 118 (Y): CB 36.110 36.110 39.131 -3.021 RESID 118 (Y): H 8.592 8.592 7.563 1.029 RESID 119 (W): N 125.500 125.500 120.754 4.746 RESID 119 (W): HA 6.028 6.028 5.172 0.856 RESID 119 (W): C 173.090 173.090 174.104 -1.014 RESID 119 (W): CA 53.900 53.900 54.465 -0.565 RESID 119 (W): CB 36.250 36.250 33.490 2.760 RESID 119 (W): H 7.926 7.926 8.176 -0.250 RESID 120 (P): HA 4.810 4.810 4.753 0.057 RESID 120 (P): CA 63.680 63.680 62.971 0.709 RESID 120 (P): CB 32.250 32.250 32.237 0.013 RESID 121 (T): N 109.114 109.114 112.311 -3.197 RESID 121 (T): HA 4.142 4.142 3.478 0.664 RESID 121 (T): C 176.300 176.300 175.069 1.231 RESID 121 (T): CA 61.230 61.230 62.276 -1.046 RESID 121 (T): CB 69.890 69.890 68.480 1.410 RESID 121 (T): H 7.356 7.356 8.346 -0.990 RESID 122 (E): N 123.980 123.980 121.346 2.634 RESID 122 (E): HA 4.238 4.238 3.998 0.240 RESID 122 (E): C 177.830 177.830 178.016 -0.186 RESID 122 (E): CA 58.230 58.230 57.676 0.554 RESID 122 (E): CB 29.770 29.770 29.866 -0.096 RESID 123 (G): N 114.570 114.570 113.456 1.114 RESID 123 (G): C 173.700 173.700 173.630 0.070 RESID 123 (G): CA 45.400 45.400 45.298 0.102 RESID 123 (G): H 9.181 9.181 8.814 0.367 RESID 124 (Y): N 118.923 118.923 121.489 -2.566 RESID 124 (Y): HA 5.310 5.310 4.693 0.617 RESID 124 (Y): C 175.680 175.680 175.259 0.421 RESID 124 (Y): CA 56.470 56.470 58.726 -2.256 RESID 124 (Y): CB 41.000 41.000 40.135 0.865 RESID 124 (Y): H 7.877 7.877 7.794 0.083 RESID 125 (E): N 124.890 124.890 121.526 3.364 RESID 125 (E): HA 4.700 4.700 4.675 0.025 RESID 125 (E): C 172.880 172.880 175.288 -2.408 RESID 125 (E): CA 55.430 55.430 55.753 -0.323 RESID 125 (E): CB 31.420 31.420 31.962 -0.542 RESID 126 (F): N 119.166 119.166 120.563 -1.397 RESID 126 (F): HA 4.809 4.809 4.721 0.088 RESID 126 (F): C 173.750 173.750 174.270 -0.520 RESID 126 (F): CA 56.790 56.790 58.354 -1.564 RESID 126 (F): CB 40.050 40.050 39.079 0.971 RESID 126 (F): H 7.716 7.716 7.994 -0.278 RESID 127 (T): N 106.800 106.800 115.581 -8.781 RESID 127 (T): HA 4.400 4.400 3.398 1.002 RESID 127 (T): C 175.300 175.300 173.961 1.339 RESID 127 (T): CA 61.100 61.100 62.693 -1.593 RESID 127 (T): CB 70.600 70.600 67.906 2.694 RESID 127 (T): H 7.220 7.220 6.507 0.713 RESID 128 (S): N 118.360 118.360 115.227 3.133 RESID 128 (S): HA 4.680 4.680 4.496 0.184 RESID 128 (S): C 175.720 175.720 173.936 1.784 RESID 128 (S): CA 56.250 56.250 57.009 -0.759 RESID 128 (S): CB 65.635 65.635 64.364 1.271 RESID 128 (S): H 7.411 7.411 7.937 -0.526 RESID 129 (P): HA 4.775 4.775 4.547 0.228 RESID 129 (P): CA 62.500 62.500 64.403 -1.903 RESID 129 (P): CB 32.400 32.400 32.313 0.087 RESID 130 (K): N 122.014 122.014 119.700 2.314 RESID 130 (K): HA 4.233 4.233 4.364 -0.131 RESID 130 (K): CA 61.700 61.700 58.338 3.362 RESID 130 (K): CB 30.570 30.570 31.037 -0.467 RESID 131 (P): HA 4.518 4.518 4.546 -0.028 RESID 131 (P): C 174.000 174.000 175.123 -1.123 RESID 131 (P): CA 64.700 64.700 62.340 2.360 RESID 131 (P): CB 31.200 31.200 30.222 0.978 RESID 132 (V): N 113.260 113.260 117.902 -4.642 RESID 132 (V): HA 5.200 5.200 4.816 0.384 RESID 132 (V): C 175.210 175.210 174.974 0.236 RESID 132 (V): CA 59.620 59.620 60.418 -0.798 RESID 132 (V): CB 34.980 34.980 36.027 -1.047 RESID 132 (V): H 6.697 6.697 7.584 -0.887 RESID 133 (I): N 119.940 119.940 117.724 2.216 RESID 133 (I): HA 4.380 4.380 4.446 -0.066 RESID 133 (I): C 175.440 175.440 175.881 -0.441 RESID 133 (I): CA 60.450 60.450 58.173 2.276 RESID 133 (I): CB 42.100 42.100 40.642 1.458 RESID 133 (I): H 8.756 8.756 8.596 0.160 RESID 134 (A): N 122.632 122.632 123.562 -0.930 RESID 134 (A): HA 3.960 3.960 3.768 0.192 RESID 134 (A): C 178.312 178.312 177.465 0.847 RESID 134 (A): CA 53.080 53.080 54.632 -1.552 RESID 134 (A): CB 16.836 16.836 17.431 -0.595 RESID 134 (A): H 8.523 8.523 8.342 0.181 RESID 135 (D): N 117.366 117.366 122.724 -5.358 RESID 135 (D): HA 4.252 4.252 4.661 -0.409 RESID 135 (D): C 176.387 176.387 176.642 -0.255 RESID 135 (D): CA 55.210 55.210 53.353 1.857 RESID 135 (D): CB 39.700 39.700 41.243 -1.543 RESID 136 (G): N 104.310 104.310 108.050 -3.740 RESID 136 (G): C 174.922 174.922 174.950 -0.028 RESID 136 (G): CA 45.100 45.100 45.379 -0.279 RESID 136 (G): H 7.610 7.610 8.298 -0.688 RESID 137 (Q): N 118.784 118.784 117.742 1.042 RESID 137 (Q): HA 4.055 4.055 4.438 -0.383 RESID 137 (Q): C 176.390 176.390 175.453 0.937 RESID 137 (Q): CA 57.640 57.640 55.802 1.838 RESID 137 (Q): CB 30.230 30.230 30.225 0.005 RESID 137 (Q): H 7.870 7.870 7.867 0.003 RESID 138 (L): N 118.040 118.040 115.866 2.174 RESID 138 (L): HA 4.987 4.987 5.042 -0.055 RESID 138 (L): C 175.913 175.913 175.085 0.828 RESID 138 (L): CA 53.600 53.600 53.219 0.380 RESID 138 (L): CB 46.400 46.400 44.942 1.458 RESID 138 (L): H 7.356 7.356 7.200 0.156 RESID 139 (F): N 119.060 119.060 119.293 -0.233 RESID 139 (F): HA 5.310 5.310 4.961 0.349 RESID 139 (F): C 178.780 178.780 177.412 1.368 RESID 139 (F): CA 56.850 56.850 57.561 -0.711 RESID 139 (F): CB 43.460 43.460 39.810 3.650 RESID 139 (F): H 10.094 10.094 8.925 1.169 RESID 140 (V): N 109.690 109.690 116.519 -6.829 RESID 140 (V): HA 3.481 3.481 3.572 -0.091 RESID 140 (V): C 172.790 172.790 175.530 -2.740 RESID 140 (V): CA 62.000 62.000 63.204 -1.204 RESID 140 (V): CB 30.550 30.550 31.560 -1.010 RESID 140 (V): H 7.470 7.470 8.098 -0.628 RESID 141 (G): N 107.060 107.060 105.058 2.002 RESID 141 (G): C 171.513 171.513 172.620 -1.107 RESID 141 (G): CA 45.430 45.430 44.390 1.040 RESID 141 (G): H 7.137 7.137 7.322 -0.185 RESID 142 (L): N 117.863 117.863 120.377 -2.514 RESID 142 (L): HA 2.975 2.975 4.119 -1.144 RESID 142 (L): C 173.640 173.640 175.067 -1.427 RESID 142 (L): CA 55.920 55.920 54.686 1.234 RESID 142 (L): CB 37.550 37.550 42.197 -4.647 RESID 142 (L): H 7.517 7.517 7.746 -0.229 RESID 143 (A): N 126.990 126.990 128.633 -1.643 RESID 143 (A): HA 4.277 4.277 4.415 -0.138 RESID 143 (A): C 175.730 175.730 175.726 0.004 RESID 143 (A): CA 49.440 49.440 50.261 -0.821 RESID 143 (A): CB 23.310 23.310 19.594 3.716 RESID 143 (A): H 5.186 5.186 8.128 -2.942 RESID 144 (L): N 125.477 125.477 122.626 2.851 RESID 144 (L): HA 4.780 4.780 4.860 -0.080 RESID 144 (L): C 174.473 174.473 175.376 -0.903 RESID 144 (L): CA 53.240 53.240 53.569 -0.329 RESID 144 (L): CB 45.300 45.300 46.149 -0.849 RESID 144 (L): H 8.758 8.758 7.901 0.857 RESID 145 (D): N 118.915 118.915 119.151 -0.236 RESID 145 (D): HA 5.532 5.532 5.278 0.254 RESID 145 (D): C 176.470 176.470 175.972 0.498 RESID 145 (D): CA 52.630 52.630 52.474 0.156 RESID 145 (D): CB 43.000 43.000 43.524 -0.524 RESID 146 (E): N 124.813 124.813 124.100 0.713 RESID 146 (E): HA 4.376 4.376 4.563 -0.187 RESID 146 (E): C 177.290 177.290 176.602 0.688 RESID 146 (E): CA 56.120 56.120 56.004 0.116 RESID 146 (E): CB 30.150 30.150 29.840 0.310 RESID 147 (T): N 118.328 118.328 114.359 3.969 RESID 147 (T): HA 4.200 4.200 4.557 -0.357 RESID 147 (T): C 175.683 175.683 174.876 0.807 RESID 147 (T): CA 66.250 66.250 63.626 2.624 RESID 147 (T): CB 69.600 69.600 69.626 -0.026 RESID 147 (T): H 8.562 8.562 9.139 -0.577 RESID 148 (N): N 115.550 115.550 118.135 -2.585 RESID 148 (N): HA 4.987 4.987 4.877 0.110 RESID 148 (N): C 175.870 175.870 175.351 0.519 RESID 148 (N): CA 53.700 53.700 54.592 -0.892 RESID 148 (N): CB 41.880 41.880 39.669 2.212 RESID 148 (N): H 9.118 9.118 8.659 0.459 RESID 149 (Q): N 117.400 117.400 120.436 -3.036 RESID 149 (Q): HA 4.843 4.843 4.236 0.607 RESID 149 (Q): C 177.780 177.780 176.294 1.486 RESID 149 (Q): CA 53.900 53.900 56.149 -2.249 RESID 149 (Q): CB 29.300 29.300 28.676 0.624 RESID 149 (Q): H 7.555 7.555 8.397 -0.842 RESID 150 (Y): N 120.674 120.674 116.562 4.112 RESID 150 (Y): HA 4.528 4.528 4.421 0.107 RESID 150 (Y): C 177.830 177.830 176.528 1.302 RESID 150 (Y): CA 58.487 58.487 57.990 0.497 RESID 150 (Y): CB 36.600 36.600 36.865 -0.265 RESID 150 (Y): H 6.983 6.983 7.734 -0.751 RESID 151 (D): N 120.810 120.810 119.601 1.209 RESID 151 (D): HA 4.515 4.515 4.688 -0.173 RESID 151 (D): C 176.400 176.400 177.253 -0.853 RESID 151 (D): CA 55.400 55.400 55.861 -0.461 RESID 151 (D): CB 39.080 39.080 41.615 -2.535 RESID 152 (L): N 118.083 118.083 115.772 2.311 RESID 152 (L): HA 4.676 4.676 4.772 -0.096 RESID 152 (L): C 178.470 178.470 178.429 0.041 RESID 152 (L): CA 54.600 54.600 55.746 -1.146 RESID 152 (L): CB 42.600 42.600 43.422 -0.822 RESID 152 (L): H 7.453 7.453 7.535 -0.082 RESID 153 (S): N 116.407 116.407 117.713 -1.306 RESID 153 (S): HA 3.960 3.960 4.032 -0.072 RESID 153 (S): C 174.590 174.590 175.802 -1.212 RESID 153 (S): CA 63.400 63.400 61.958 1.442 RESID 153 (S): CB 63.100 63.100 62.560 0.540 RESID 153 (S): H 7.360 7.360 8.327 -0.967 RESID 154 (D): N 121.960 121.960 122.152 -0.192 RESID 154 (D): HA 4.310 4.310 4.313 -0.003 RESID 154 (D): C 178.640 178.640 177.862 0.778 RESID 154 (D): CA 59.000 59.000 57.251 1.749 RESID 154 (D): CB 39.570 39.570 40.970 -1.400 RESID 155 (E): N 121.310 121.310 118.347 2.963 RESID 155 (E): HA 4.185 4.185 4.106 0.079 RESID 155 (E): C 179.600 179.600 178.915 0.685 RESID 155 (E): CA 59.450 59.450 59.121 0.329 RESID 155 (E): CB 29.400 29.400 29.408 -0.008 RESID 156 (R): N 121.394 121.394 119.475 1.919 RESID 156 (R): HA 4.300 4.300 4.629 -0.329 RESID 156 (R): C 177.330 177.330 178.572 -1.242 RESID 156 (R): CA 60.460 60.460 55.918 4.542 RESID 156 (R): CB 30.760 30.760 29.836 0.924 RESID 157 (I): N 118.390 118.390 122.035 -3.645 RESID 157 (I): HA 3.434 3.434 3.782 -0.348 RESID 157 (I): C 178.814 178.814 177.451 1.363 RESID 157 (I): CA 66.694 66.694 66.202 0.492 RESID 157 (I): CB 38.853 38.853 37.912 0.941 RESID 157 (I): H 8.966 8.966 7.978 0.988 RESID 158 (Q): N 120.060 120.060 119.193 0.867 RESID 158 (Q): HA 3.956 3.956 3.958 -0.002 RESID 158 (Q): C 178.843 178.843 178.465 0.378 RESID 158 (Q): CA 60.600 60.600 59.265 1.335 RESID 158 (Q): CB 28.390 28.390 28.210 0.180 RESID 158 (Q): H 8.394 8.394 7.967 0.427 RESID 159 (S): N 115.613 115.613 115.255 0.358 RESID 159 (S): HA 4.455 4.455 4.374 0.081 RESID 159 (S): C 177.330 177.330 176.631 0.699 RESID 159 (S): CA 62.400 62.400 60.919 1.481 RESID 159 (S): CB 63.760 63.760 63.202 0.558 RESID 159 (S): H 8.460 8.460 7.894 0.566 RESID 160 (W): N 126.820 126.820 125.449 1.371 RESID 160 (W): HA 4.465 4.465 4.112 0.353 RESID 160 (W): C 178.050 178.050 177.879 0.171 RESID 160 (W): CA 62.700 62.700 61.845 0.855 RESID 160 (W): CB 29.360 29.360 29.279 0.081 RESID 160 (W): H 9.318 9.318 7.678 1.640 RESID 161 (C): N 116.750 116.750 117.734 -0.984 RESID 161 (C): HA 3.883 3.883 3.727 0.156 RESID 161 (C): C 176.270 176.270 177.038 -0.768 RESID 161 (C): CA 65.360 65.360 64.334 1.026 RESID 161 (C): CB 27.880 27.880 27.015 0.865 RESID 161 (C): H 8.950 8.950 9.066 -0.116 RESID 162 (E): N 118.096 118.096 118.981 -0.885 RESID 162 (E): HA 3.930 3.930 4.061 -0.131 RESID 162 (E): C 178.680 178.680 177.733 0.947 RESID 162 (E): CA 59.730 59.730 59.061 0.669 RESID 162 (E): CB 29.430 29.430 29.542 -0.112 RESID 163 (Q): N 120.790 120.790 118.077 2.713 RESID 163 (Q): HA 4.177 4.177 4.121 0.056 RESID 163 (Q): C 179.690 179.690 178.017 1.673 RESID 163 (Q): CA 59.540 59.540 58.206 1.334 RESID 163 (Q): CB 29.000 29.000 28.929 0.071 RESID 163 (Q): H 8.205 8.205 7.527 0.678 RESID 164 (I): N 114.860 114.860 118.861 -4.001 RESID 164 (I): HA 4.043 4.043 3.871 0.172 RESID 164 (I): C 178.680 178.680 177.349 1.331 RESID 164 (I): CA 66.210 66.210 64.029 2.181 RESID 164 (I): CB 37.700 37.700 37.606 0.094 RESID 164 (I): H 9.005 9.005 7.997 1.008 RESID 165 (L): N 123.900 123.900 116.074 7.826 RESID 165 (L): HA 4.150 4.150 4.210 -0.060 RESID 165 (L): C 180.520 180.520 177.296 3.224 RESID 165 (L): CA 58.300 58.300 57.211 1.089 RESID 165 (L): CB 41.050 41.050 41.287 -0.237 RESID 165 (L): H 7.825 7.825 8.004 -0.179 RESID 166 (N): N 120.112 120.112 117.743 2.369 RESID 166 (N): HA 4.583 4.583 4.775 -0.192 RESID 166 (N): C 178.440 178.440 177.114 1.326 RESID 166 (N): CA 56.420 56.420 55.787 0.633 RESID 166 (N): CB 38.420 38.420 39.853 -1.433 RESID 166 (N): H 7.760 7.760 7.895 -0.135 RESID 167 (E): N 121.370 121.370 122.109 -0.739 RESID 167 (E): HA 4.103 4.103 3.971 0.132 RESID 167 (E): C 180.332 180.332 179.305 1.027 RESID 167 (E): CA 60.150 60.150 59.949 0.201 RESID 167 (E): CB 31.020 31.020 29.698 1.322 RESID 168 (M): N 118.532 118.532 117.191 1.341 RESID 168 (M): HA 4.015 4.015 4.235 -0.220 RESID 168 (M): C 176.600 176.600 178.162 -1.562 RESID 168 (M): CA 59.300 59.300 59.518 -0.218 RESID 168 (M): CB 33.400 33.400 32.696 0.705 RESID 168 (M): H 8.718 8.718 8.489 0.229 RESID 169 (A): N 121.922 121.922 122.448 -0.526 RESID 169 (A): HA 4.174 4.174 4.151 0.023 RESID 169 (A): C 179.410 179.410 179.724 -0.314 RESID 169 (A): CA 54.400 54.400 54.894 -0.494 RESID 169 (A): CB 18.410 18.410 18.441 -0.031 RESID 169 (A): H 7.448 7.448 7.816 -0.368 RESID 170 (E): N 117.300 117.300 116.807 0.493 RESID 170 (E): HA 4.095 4.095 4.063 0.032 RESID 170 (E): C 177.470 177.470 179.219 -1.749 RESID 170 (E): CA 57.950 57.950 58.941 -0.991 RESID 170 (E): CB 29.775 29.775 29.369 0.406 RESID 171 (H): N 117.944 117.944 119.259 -1.315 RESID 171 (H): HA 4.500 4.500 4.351 0.149 RESID 171 (H): C 175.120 175.120 176.808 -1.688 RESID 171 (H): CA 57.200 57.200 58.964 -1.764 RESID 171 (H): CB 30.600 30.600 30.190 0.410 RESID 171 (H): H 7.788 7.788 7.817 -0.029 RESID 172 (Y): N 120.040 120.040 117.988 2.052 RESID 172 (Y): HA 4.593 4.593 4.495 0.098 RESID 172 (Y): C 174.612 174.612 175.700 -1.088 RESID 172 (Y): CA 57.980 57.980 58.511 -0.531 RESID 172 (Y): CB 38.980 38.980 38.608 0.372 RESID 172 (Y): H 7.820 7.820 7.986 -0.166 N HA C CA CB H RESID 3 (M): 2.301 0.287 -0.476 0.341 -2.988 -0.384 RESID 4 (G): 6.338 ----- -1.771 -0.645 ----- 0.110 RESID 5 (L): 2.906 1.023 1.392 0.490 2.606 0.303 RESID 6 (F): -0.133 -0.078 -1.478 -0.785 -0.491 -0.190 RESID 7 (Y): 0.602 0.020 -2.084 -0.882 0.244 -0.282 RESID 8 (G): 1.170 ----- -0.153 -0.242 ----- -1.437 RESID 9 (S): 1.672 0.121 0.241 0.234 0.744 1.348 RESID 10 (S): 11.132 0.385 0.169 1.074 0.862 2.821 RESID 11 (T): 5.868 0.528 -0.424 -0.687 -1.151 1.598 RESID 12 (C): -6.350 -0.026 0.738 3.462 0.538 -0.481 RESID 13 (Y): 8.376 -0.146 2.480 4.779 -0.648 3.469 RESID 14 (T): 10.035 0.094 1.288 0.928 -0.544 2.880 RESID 15 (E): 0.667 -0.348 -2.249 -0.425 1.042 ----- RESID 16 (M): 1.580 -0.088 1.265 -0.076 0.070 0.198 RESID 17 (A): 0.336 -0.028 -0.911 0.103 -0.151 -0.406 RESID 18 (A): 0.042 -0.085 -0.149 -0.223 1.020 -0.880 RESID 19 (E): -1.552 -0.229 -0.832 0.145 -0.077 ----- RESID 20 (K): -0.318 0.028 0.052 0.381 0.417 ----- RESID 21 (I): 0.220 -0.291 -0.612 0.021 0.433 -0.496 RESID 22 (R): 0.225 -0.292 -0.792 -0.003 -0.812 ----- RESID 23 (D): -1.154 -0.059 -0.454 -0.305 -0.611 ----- RESID 24 (I): 1.596 0.019 0.313 -0.683 0.197 -0.277 RESID 25 (I): 4.145 -0.224 0.031 2.670 -0.747 0.413 RESID 26 (G): 3.731 ----- 1.452 -0.353 ----- 0.204 RESID 27 (P): ----- -0.363 0.058 1.180 0.172 ----- RESID 28 (E): -1.940 0.073 -0.179 -0.716 -0.882 ----- RESID 29 (L): 7.746 -0.022 0.055 0.298 1.017 0.337 RESID 30 (V): -2.396 -0.150 -1.390 -0.693 1.436 -0.572 RESID 31 (T): 2.096 -0.164 -0.237 0.794 -0.242 -0.298 RESID 32 (L): 0.773 0.084 0.208 0.070 1.195 0.091 RESID 33 (H): -0.432 -0.428 -1.655 0.396 0.851 0.295 RESID 34 (N): 0.941 -0.604 1.992 -0.521 -0.472 0.599 RESID 35 (L): 2.643 0.142 -0.167 0.090 1.495 0.296 RESID 36 (K): 4.414 -0.087 -0.720 1.015 0.748 ----- RESID 37 (D): -3.152 -0.011 -0.526 0.201 1.189 ----- RESID 38 (D): 0.004 0.030 -1.188 -1.600 -0.173 ----- RESID 39 (S): -2.565 -0.065 0.717 -1.622 1.249 -0.226 RESID 40 (P): ----- -0.334 -1.017 -0.033 -0.420 ----- RESID 41 (K): 1.334 -0.097 1.095 -1.181 0.320 ----- RESID 42 (L): 2.232 -0.166 -0.096 -0.098 0.940 0.076 RESID 43 (M): 0.664 -0.599 0.900 1.795 0.562 0.180 RESID 44 (E): -5.670 -0.502 -0.722 0.998 -0.425 ----- RESID 45 (Q): -2.562 0.164 -1.742 -1.371 -0.472 -0.008 RESID 46 (Y): -0.818 0.286 -1.578 -0.922 3.260 -0.222 RESID 47 (D): 0.193 0.044 0.433 -0.351 1.096 ----- RESID 48 (V): 2.287 0.250 0.183 -1.224 -0.194 0.235 RESID 49 (L): 5.120 0.154 -0.605 -1.562 -1.047 0.456 RESID 50 (I): 3.469 0.595 0.711 -1.029 -0.908 0.022 RESID 51 (L): -1.059 0.321 -1.404 -0.817 -2.199 0.107 RESID 52 (G): -4.346 ----- 2.095 0.224 ----- -0.445 RESID 53 (I): 3.002 0.474 -0.450 0.205 4.408 0.264 RESID 54 (P): ----- 0.402 -1.412 -0.516 -0.687 ----- RESID 55 (T): -5.487 -0.380 -1.414 -0.365 0.106 -1.638 RESID 56 (W): 4.636 -1.905 -2.392 0.241 0.940 -0.605 RESID 57 (D): -5.470 0.500 -1.197 1.166 0.280 ----- RESID 58 (F): -5.068 -0.222 -0.574 1.237 -2.318 0.134 RESID 59 (G): -1.829 ----- -0.330 1.110 ----- -0.750 RESID 60 (E): 0.817 -0.033 0.400 -0.209 -1.046 ----- RESID 61 (I): -0.917 -0.739 -0.934 0.591 -0.087 0.242 RESID 62 (Q): 1.115 -0.135 0.005 0.704 -2.362 -2.456 RESID 63 (E): -1.549 -0.241 -0.053 1.848 0.861 ----- RESID 64 (D): -0.613 0.106 1.964 2.036 0.197 ----- RESID 65 (W): -0.286 -0.159 0.980 -0.179 0.044 -0.680 RESID 66 (E): 2.235 -0.049 -0.347 0.569 -0.386 ----- RESID 67 (A): -0.969 -0.008 0.308 -0.171 -0.096 -0.164 RESID 68 (V): -4.814 0.257 -0.189 -2.302 0.328 -0.460 RESID 69 (W): 3.261 -0.020 1.766 -1.585 1.952 -0.735 RESID 70 (D): -3.677 0.078 -0.353 -1.218 -1.142 ----- RESID 71 (Q): 0.699 0.062 0.080 -0.744 0.265 0.275 RESID 72 (L): -0.710 -0.166 0.593 0.218 0.007 -0.132 RESID 73 (D): -1.855 -0.261 0.021 1.054 -1.414 ----- RESID 74 (D): -2.757 0.122 -0.723 -0.629 0.143 ----- RESID 75 (L): -1.289 -0.126 0.907 -0.048 0.804 -0.379 RESID 76 (N): 5.046 0.090 0.178 -0.514 -0.929 1.107 RESID 77 (L): 0.250 -0.142 -1.252 -1.575 0.663 0.676 RESID 78 (E): -0.191 -0.499 0.869 1.344 -0.016 ----- RESID 79 (G): -0.298 ----- 0.945 -0.109 ----- -0.294 RESID 80 (K): 2.521 -0.386 0.113 2.748 -2.070 ----- RESID 81 (I): 1.579 0.074 -0.659 -1.143 -0.602 -0.489 RESID 82 (V): 3.496 0.269 -1.600 0.127 0.268 0.055 RESID 83 (A): 1.204 0.073 -0.620 -0.270 2.234 0.339 RESID 84 (L): -2.366 -0.166 -1.081 -0.320 1.409 1.233 RESID 85 (Y): -3.298 -0.379 -1.420 1.015 1.525 0.401 RESID 86 (G): 2.075 ----- -1.128 -0.355 ----- 0.364 RESID 87 (L): 4.859 0.216 2.232 0.544 -0.493 -1.150 RESID 88 (G): 1.615 ----- 1.200 1.020 ----- 0.104 RESID 89 (D): 3.648 -0.013 0.115 -0.459 -1.683 ----- RESID 90 (Q): 1.469 -0.534 -2.472 1.010 -0.330 0.036 RESID 91 (L): -1.383 0.223 1.668 -0.317 -0.512 -1.753 RESID 92 (G): 5.667 ----- 0.600 0.783 ----- 0.392 RESID 93 (Y): -2.911 -0.405 0.012 0.636 0.010 -0.664 RESID 94 (G): 0.534 ----- 1.952 2.477 ----- -0.199 RESID 95 (E): 2.308 -0.005 -1.462 -0.496 -0.484 ----- RESID 96 (W): 1.699 0.538 3.394 1.044 -0.361 -0.084 RESID 97 (F): 4.627 0.960 -2.761 -2.569 0.464 -1.225 RESID 98 (L): -9.843 -0.162 2.223 0.062 -0.521 -1.289 RESID 99 (D): 1.496 -0.426 1.541 1.644 -0.935 ----- RESID 100 (A): -3.255 -0.220 -0.595 -0.256 1.159 0.724 RESID 101 (L): -1.758 -0.307 0.047 -0.133 0.867 -0.706 RESID 102 (G): -2.740 ----- -0.629 0.698 ----- -0.570 RESID 103 (M): -1.345 0.010 1.037 -0.013 0.685 0.370 RESID 104 (L): 3.614 0.497 -1.114 0.013 0.052 -0.472 RESID 105 (H): -0.220 -0.197 0.082 0.136 -1.274 -0.400 RESID 106 (D): 0.828 -0.061 0.892 0.534 -0.753 ----- RESID 107 (K): 2.035 0.077 -1.367 -0.499 0.219 ----- RESID 108 (L): -2.378 -0.045 0.548 -1.021 0.630 -0.653 RESID 109 (S): 1.567 -0.025 -1.231 0.944 -0.311 -0.282 RESID 110 (T): -6.113 0.344 0.443 -2.173 0.165 -0.629 RESID 111 (K): 0.684 0.160 0.378 -0.142 -1.184 ----- RESID 112 (G): -0.067 ----- 2.158 1.578 ----- 0.828 RESID 113 (V): -1.089 0.097 -0.117 -1.325 -0.164 -0.100 RESID 114 (K): 3.480 -0.044 0.461 -0.386 -1.419 ----- RESID 115 (F): 3.229 -0.086 1.571 2.473 -1.144 0.053 RESID 116 (V): 1.327 -0.205 -0.294 -0.389 -0.933 0.310 RESID 117 (G): 1.157 ----- 1.241 2.401 ----- 1.190 RESID 118 (Y): 0.436 0.140 1.496 -1.310 -3.021 1.029 RESID 119 (W): 4.746 0.856 -1.014 -0.565 2.760 -0.250 RESID 120 (P): ----- 0.057 ----- 0.709 0.013 ----- RESID 121 (T): -3.197 0.664 1.231 -1.046 1.410 -0.990 RESID 122 (E): 2.634 0.240 -0.186 0.554 -0.096 ----- RESID 123 (G): 1.114 ----- 0.070 0.102 ----- 0.367 RESID 124 (Y): -2.566 0.617 0.421 -2.256 0.865 0.083 RESID 125 (E): 3.364 0.025 -2.408 -0.323 -0.542 ----- RESID 126 (F): -1.397 0.088 -0.520 -1.564 0.971 -0.278 RESID 127 (T): -8.781 1.002 1.339 -1.593 2.694 0.713 RESID 128 (S): 3.133 0.184 1.784 -0.759 1.271 -0.526 RESID 129 (P): ----- 0.228 ----- -1.903 0.087 ----- RESID 130 (K): 2.314 -0.131 ----- 3.362 -0.467 ----- RESID 131 (P): ----- -0.028 -1.123 2.360 0.978 ----- RESID 132 (V): -4.642 0.384 0.236 -0.798 -1.047 -0.887 RESID 133 (I): 2.216 -0.066 -0.441 2.276 1.458 0.160 RESID 134 (A): -0.930 0.192 0.847 -1.552 -0.595 0.181 RESID 135 (D): -5.358 -0.409 -0.255 1.857 -1.543 ----- RESID 136 (G): -3.740 ----- -0.028 -0.279 ----- -0.688 RESID 137 (Q): 1.042 -0.383 0.937 1.838 0.005 0.003 RESID 138 (L): 2.174 -0.055 0.828 0.380 1.458 0.156 RESID 139 (F): -0.233 0.349 1.368 -0.711 3.650 1.169 RESID 140 (V): -6.829 -0.091 -2.740 -1.204 -1.010 -0.628 RESID 141 (G): 2.002 ----- -1.107 1.040 ----- -0.185 RESID 142 (L): -2.514 -1.144 -1.427 1.234 -4.647 -0.229 RESID 143 (A): -1.643 -0.138 0.004 -0.821 3.716 -2.942 RESID 144 (L): 2.851 -0.080 -0.903 -0.329 -0.849 0.857 RESID 145 (D): -0.236 0.254 0.498 0.156 -0.524 ----- RESID 146 (E): 0.713 -0.187 0.688 0.116 0.310 ----- RESID 147 (T): 3.969 -0.357 0.807 2.624 -0.026 -0.577 RESID 148 (N): -2.585 0.110 0.519 -0.892 2.212 0.459 RESID 149 (Q): -3.036 0.607 1.486 -2.249 0.624 -0.842 RESID 150 (Y): 4.112 0.107 1.302 0.497 -0.265 -0.751 RESID 151 (D): 1.209 -0.173 -0.853 -0.461 -2.535 ----- RESID 152 (L): 2.311 -0.096 0.041 -1.146 -0.822 -0.082 RESID 153 (S): -1.306 -0.072 -1.212 1.442 0.540 -0.967 RESID 154 (D): -0.192 -0.003 0.778 1.749 -1.400 ----- RESID 155 (E): 2.963 0.079 0.685 0.329 -0.008 ----- RESID 156 (R): 1.919 -0.329 -1.242 4.542 0.924 ----- RESID 157 (I): -3.645 -0.348 1.363 0.492 0.941 0.988 RESID 158 (Q): 0.867 -0.002 0.378 1.335 0.180 0.427 RESID 159 (S): 0.358 0.081 0.699 1.481 0.558 0.566 RESID 160 (W): 1.371 0.353 0.171 0.855 0.081 1.640 RESID 161 (C): -0.984 0.156 -0.768 1.026 0.865 -0.116 RESID 162 (E): -0.885 -0.131 0.947 0.669 -0.112 ----- RESID 163 (Q): 2.713 0.056 1.673 1.334 0.071 0.678 RESID 164 (I): -4.001 0.172 1.331 2.181 0.094 1.008 RESID 165 (L): 7.826 -0.060 3.224 1.089 -0.237 -0.179 RESID 166 (N): 2.369 -0.192 1.326 0.633 -1.433 -0.135 RESID 167 (E): -0.739 0.132 1.027 0.201 1.322 ----- RESID 168 (M): 1.341 -0.220 -1.562 -0.218 0.705 0.229 RESID 169 (A): -0.526 0.023 -0.314 -0.494 -0.031 -0.368 RESID 170 (E): 0.493 0.032 -1.749 -0.991 0.406 ----- RESID 171 (H): -1.315 0.149 -1.688 -1.764 0.410 -0.029 RESID 172 (Y): 2.052 0.098 -1.088 -0.531 0.372 -0.166 DATA CS_STAT_INFO N RMS: 3.286 ppm Count: 165 Average Difference: -0.427 +/- 3.268 ppm DATA CS_STAT_INFO HA RMS: 0.440 ppm Count: 186 Average Difference: -0.007 +/- 0.441 ppm DATA CS_STAT_INFO C RMS: 1.181 ppm Count: 168 Average Difference: -0.012 +/- 1.184 ppm DATA CS_STAT_INFO CA RMS: 1.260 ppm Count: 171 Average Difference: -0.160 +/- 1.254 ppm DATA CS_STAT_INFO CB RMS: 1.249 ppm Count: 155 Average Difference: -0.087 +/- 1.250 ppm DATA CS_STAT_INFO HN RMS: 0.864 ppm Count: 123 Average Difference: 0.007 +/- 0.867 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (N): N 123.320 123.320 119.764 3.556 RESID 2 (N): HA 5.208 5.208 5.145 0.063 RESID 2 (N): C 174.590 174.590 174.535 0.055 RESID 2 (N): CA 53.000 53.000 52.744 0.256 RESID 2 (N): CB 39.970 39.970 40.320 -0.350 RESID 2 (N): H 9.428 9.428 8.679 0.749 RESID 3 (M): N 120.920 120.920 119.276 1.644 RESID 3 (M): HA 5.530 5.530 5.307 0.223 RESID 3 (M): C 174.400 174.400 175.145 -0.745 RESID 3 (M): CA 54.643 54.643 54.169 0.474 RESID 3 (M): CB 34.637 34.637 37.231 -2.594 RESID 3 (M): H 8.751 8.751 9.146 -0.395 RESID 4 (G): N 115.542 115.542 109.149 6.393 RESID 4 (G): C 170.413 170.413 172.168 -1.755 RESID 4 (G): CA 43.102 43.102 43.824 -0.722 RESID 4 (G): H 8.927 8.927 8.988 -0.061 RESID 5 (L): N 131.030 131.030 128.002 3.028 RESID 5 (L): HA 6.402 6.402 5.302 1.100 RESID 5 (L): C 175.952 175.952 174.508 1.444 RESID 5 (L): CA 53.450 53.450 53.107 0.343 RESID 5 (L): CB 44.592 44.592 42.060 2.532 RESID 5 (L): H 8.928 8.928 8.687 0.241 RESID 6 (F): N 125.790 125.790 126.120 -0.330 RESID 6 (F): HA 5.740 5.740 5.726 0.014 RESID 6 (F): C 174.300 174.300 175.874 -1.574 RESID 6 (F): CA 55.320 55.320 56.306 -0.986 RESID 6 (F): CB 41.230 41.230 41.692 -0.462 RESID 6 (F): H 9.237 9.237 9.510 -0.273 RESID 7 (Y): N 117.289 117.289 117.001 0.288 RESID 7 (Y): HA 5.965 5.965 5.832 0.133 RESID 7 (Y): C 171.262 171.262 173.361 -2.099 RESID 7 (Y): CA 55.400 55.400 56.291 -0.891 RESID 7 (Y): CB 41.240 41.240 41.163 0.077 RESID 7 (Y): H 8.125 8.125 8.286 -0.161 RESID 8 (G): N 107.420 107.420 105.642 1.778 RESID 8 (G): C 172.000 172.000 172.366 -0.366 RESID 8 (G): CA 43.944 43.944 44.294 -0.350 RESID 8 (G): H 7.031 7.031 8.450 -1.419 RESID 9 (S): N 118.150 118.150 115.758 2.392 RESID 9 (S): HA 5.200 5.200 5.033 0.167 RESID 9 (S): C 175.000 175.000 173.323 1.677 RESID 9 (S): CA 57.570 57.570 57.260 0.310 RESID 9 (S): CB 66.700 66.700 65.483 1.217 RESID 9 (S): H 9.604 9.604 8.224 1.380 RESID 10 (S): N 131.193 131.193 117.456 13.737 RESID 10 (S): HA 4.775 4.775 4.683 0.092 RESID 10 (S): C 175.730 175.730 175.981 -0.251 RESID 10 (S): CA 61.750 61.750 59.679 2.071 RESID 10 (S): CB 64.400 64.400 64.891 -0.491 RESID 10 (S): H 11.636 11.636 9.029 2.607 RESID 11 (T): N 115.848 115.848 116.246 -0.398 RESID 11 (T): HA 4.770 4.770 4.082 0.688 RESID 11 (T): C 173.700 173.700 175.113 -1.413 RESID 11 (T): CA 60.700 60.700 63.123 -2.423 RESID 11 (T): CB 67.430 67.430 68.119 -0.689 RESID 11 (T): H 9.550 9.550 8.504 1.046 RESID 12 (C): N 109.780 109.780 116.736 -6.956 RESID 12 (C): HA 4.070 4.070 4.127 -0.057 RESID 12 (C): C 176.220 176.220 175.130 1.090 RESID 12 (C): CA 63.600 63.600 60.367 3.232 RESID 12 (C): CB 26.400 26.400 25.555 0.845 RESID 12 (C): H 7.437 7.437 8.013 -0.576 RESID 13 (Y): N 127.830 127.830 119.953 7.877 RESID 13 (Y): HA 4.103 4.103 4.202 -0.099 RESID 13 (Y): C 180.880 180.880 177.759 3.121 RESID 13 (Y): CA 65.100 65.100 60.478 4.622 RESID 13 (Y): CB 36.835 36.835 37.272 -0.437 RESID 13 (Y): H 10.886 10.886 7.579 3.307 RESID 14 (T): N 124.428 124.428 113.738 10.690 RESID 14 (T): HA 4.160 4.160 4.167 -0.007 RESID 14 (T): C 177.760 177.760 176.182 1.578 RESID 14 (T): CA 67.823 67.823 66.803 1.020 RESID 14 (T): CB 68.040 68.040 68.526 -0.486 RESID 14 (T): H 11.405 11.405 8.139 3.266 RESID 15 (E): N 123.050 123.050 122.915 0.135 RESID 15 (E): HA 2.890 2.890 3.143 -0.253 RESID 15 (E): C 176.392 176.392 178.156 -1.764 RESID 15 (E): CA 59.200 59.200 59.349 -0.149 RESID 15 (E): CB 30.450 30.450 29.257 1.193 RESID 16 (M): N 120.173 120.173 118.400 1.773 RESID 16 (M): HA 4.050 4.050 4.150 -0.100 RESID 16 (M): C 179.940 179.940 178.680 1.260 RESID 16 (M): CA 59.240 59.240 59.175 0.065 RESID 16 (M): CB 32.970 32.970 32.865 0.105 RESID 16 (M): H 8.469 8.469 8.364 0.105 RESID 17 (A): N 121.930 121.930 121.894 0.036 RESID 17 (A): HA 3.836 3.836 3.854 -0.018 RESID 17 (A): C 177.900 177.900 178.758 -0.858 RESID 17 (A): CA 55.200 55.200 55.165 0.035 RESID 17 (A): CB 18.000 18.000 18.108 -0.108 RESID 17 (A): H 7.880 7.880 8.346 -0.466 RESID 18 (A): N 121.477 121.477 121.427 0.050 RESID 18 (A): HA 3.737 3.737 3.858 -0.121 RESID 18 (A): C 179.380 179.380 179.582 -0.202 RESID 18 (A): CA 55.000 55.000 55.175 -0.175 RESID 18 (A): CB 18.830 18.830 17.809 1.021 RESID 18 (A): H 7.374 7.374 8.223 -0.849 RESID 19 (E): N 116.650 116.650 118.090 -1.440 RESID 19 (E): HA 3.616 3.616 3.871 -0.255 RESID 19 (E): C 178.479 178.479 179.650 -1.171 RESID 19 (E): CA 59.730 59.730 59.483 0.247 RESID 19 (E): CB 29.300 29.300 29.354 -0.054 RESID 20 (K): N 119.470 119.470 120.125 -0.655 RESID 20 (K): HA 4.050 4.050 4.001 0.049 RESID 20 (K): C 179.116 179.116 178.857 0.259 RESID 20 (K): CA 59.830 59.830 59.714 0.116 RESID 20 (K): CB 32.850 32.850 32.494 0.356 RESID 21 (I): N 121.030 121.030 120.779 0.251 RESID 21 (I): HA 3.390 3.390 3.680 -0.290 RESID 21 (I): C 177.580 177.580 178.191 -0.611 RESID 21 (I): CA 65.820 65.820 65.681 0.139 RESID 21 (I): CB 38.348 38.348 37.896 0.452 RESID 21 (I): H 8.100 8.100 8.643 -0.543 RESID 22 (R): N 119.720 119.720 119.342 0.378 RESID 22 (R): HA 3.555 3.555 3.899 -0.344 RESID 22 (R): C 177.320 177.320 178.294 -0.974 RESID 22 (R): CA 59.720 59.720 59.086 0.634 RESID 22 (R): CB 28.932 28.932 29.270 -0.338 RESID 23 (D): N 118.730 118.730 119.275 -0.545 RESID 23 (D): HA 4.363 4.363 4.428 -0.065 RESID 23 (D): C 178.330 178.330 178.679 -0.349 RESID 23 (D): CA 56.950 56.950 57.296 -0.346 RESID 23 (D): CB 40.240 40.240 40.878 -0.638 RESID 24 (I): N 121.090 121.090 119.301 1.789 RESID 24 (I): HA 3.796 3.796 3.757 0.039 RESID 24 (I): C 178.250 178.250 177.925 0.325 RESID 24 (I): CA 64.150 64.150 64.945 -0.795 RESID 24 (I): CB 38.480 38.480 38.350 0.130 RESID 24 (I): H 7.910 7.910 8.113 -0.203 RESID 25 (I): N 121.406 121.406 117.204 4.202 RESID 25 (I): HA 3.646 3.646 3.883 -0.237 RESID 25 (I): C 176.800 176.800 176.743 0.057 RESID 25 (I): CA 65.700 65.700 63.031 2.669 RESID 25 (I): CB 38.190 38.190 38.974 -0.784 RESID 25 (I): H 8.476 8.476 8.089 0.387 RESID 26 (G): N 108.900 108.900 105.109 3.791 RESID 26 (G): C 173.710 173.710 172.275 1.435 RESID 26 (G): CA 44.330 44.330 44.774 -0.444 RESID 26 (G): H 8.016 8.016 7.766 0.250 RESID 27 (P): HA 4.338 4.338 4.476 -0.138 RESID 27 (P): C 177.200 177.200 177.099 0.101 RESID 27 (P): CA 64.686 64.686 63.760 0.926 RESID 27 (P): CB 32.200 32.200 32.106 0.094 RESID 28 (E): N 116.295 116.295 117.928 -1.633 RESID 28 (E): HA 4.270 4.270 4.212 0.058 RESID 28 (E): C 176.980 176.980 177.170 -0.190 RESID 28 (E): CA 57.740 57.740 58.360 -0.620 RESID 28 (E): CB 28.670 28.670 29.584 -0.914 RESID 29 (L): N 120.250 120.250 112.688 7.562 RESID 29 (L): HA 4.636 4.636 4.652 -0.016 RESID 29 (L): C 175.770 175.770 175.741 0.029 RESID 29 (L): CA 55.800 55.800 55.501 0.299 RESID 29 (L): CB 45.100 45.100 44.065 1.035 RESID 29 (L): H 7.940 7.940 7.524 0.416 RESID 30 (V): N 118.693 118.693 121.058 -2.365 RESID 30 (V): HA 4.648 4.648 4.776 -0.128 RESID 30 (V): C 174.347 174.347 175.709 -1.362 RESID 30 (V): CA 60.868 60.868 61.645 -0.777 RESID 30 (V): CB 34.580 34.580 33.111 1.469 RESID 30 (V): H 7.434 7.434 8.031 -0.597 RESID 31 (T): N 123.800 123.800 121.690 2.110 RESID 31 (T): HA 4.362 4.362 4.543 -0.181 RESID 31 (T): C 172.964 172.964 173.314 -0.350 RESID 31 (T): CA 61.720 61.720 60.853 0.867 RESID 31 (T): CB 70.485 70.485 70.772 -0.287 RESID 31 (T): H 7.844 7.844 8.190 -0.346 RESID 32 (L): N 127.800 127.800 126.812 0.988 RESID 32 (L): HA 4.684 4.684 4.566 0.118 RESID 32 (L): C 176.600 176.600 176.402 0.198 RESID 32 (L): CA 55.155 55.155 54.894 0.261 RESID 32 (L): CB 43.850 43.850 42.785 1.065 RESID 32 (L): H 8.660 8.660 8.574 0.086 RESID 33 (H): N 119.670 119.670 120.054 -0.384 RESID 33 (H): HA 4.400 4.400 4.802 -0.402 RESID 33 (H): C 171.667 171.667 173.223 -1.556 RESID 33 (H): CA 55.200 55.200 55.059 0.142 RESID 33 (H): CB 32.200 32.200 31.632 0.568 RESID 33 (H): H 9.060 9.060 8.634 0.426 RESID 34 (N): N 124.068 124.068 123.080 0.988 RESID 34 (N): HA 3.434 3.434 3.970 -0.536 RESID 34 (N): C 178.000 178.000 175.829 2.171 RESID 34 (N): CA 51.429 51.429 52.006 -0.577 RESID 34 (N): CB 38.560 38.560 39.244 -0.684 RESID 34 (N): H 8.780 8.780 8.601 0.179 RESID 35 (L): N 129.040 129.040 126.473 2.567 RESID 35 (L): HA 4.315 4.315 4.213 0.102 RESID 35 (L): C 177.700 177.700 177.805 -0.105 RESID 35 (L): CA 56.480 56.480 56.256 0.224 RESID 35 (L): CB 42.300 42.300 40.795 1.504 RESID 35 (L): H 8.821 8.821 8.272 0.549 RESID 36 (K): N 121.043 121.043 116.628 4.415 RESID 36 (K): HA 3.880 3.880 3.993 -0.113 RESID 36 (K): C 176.230 176.230 177.211 -0.981 RESID 36 (K): CA 59.420 59.420 58.535 0.885 RESID 36 (K): CB 33.270 33.270 32.559 0.711 RESID 37 (D): N 114.965 114.965 118.100 -3.135 RESID 37 (D): HA 4.777 4.777 4.787 -0.010 RESID 37 (D): C 175.440 175.440 175.963 -0.523 RESID 37 (D): CA 54.711 54.711 54.504 0.207 RESID 37 (D): CB 44.700 44.700 43.549 1.151 RESID 38 (D): N 121.650 121.650 121.687 -0.037 RESID 38 (D): HA 4.870 4.870 4.879 -0.009 RESID 38 (D): C 174.852 174.852 175.916 -1.064 RESID 38 (D): CA 53.080 53.080 54.591 -1.511 RESID 38 (D): CB 42.110 42.110 42.347 -0.237 RESID 39 (S): N 115.207 115.207 117.886 -2.679 RESID 39 (S): HA 4.585 4.585 4.720 -0.135 RESID 39 (S): C 175.040 175.040 174.318 0.722 RESID 39 (S): CA 54.960 54.960 56.176 -1.216 RESID 39 (S): CB 64.720 64.720 63.724 0.996 RESID 39 (S): H 8.351 8.351 8.606 -0.255 RESID 40 (P): HA 4.005 4.005 4.202 -0.197 RESID 40 (P): C 176.730 176.730 177.804 -1.074 RESID 40 (P): CA 63.900 63.900 64.047 -0.147 RESID 40 (P): CB 31.400 31.400 31.702 -0.302 RESID 41 (K): N 121.150 121.150 119.965 1.185 RESID 41 (K): HA 3.912 3.912 3.999 -0.087 RESID 41 (K): C 179.600 179.600 178.551 1.049 RESID 41 (K): CA 58.200 58.200 59.158 -0.958 RESID 41 (K): CB 32.000 32.000 31.828 0.172 RESID 42 (L): N 118.103 118.103 116.273 1.830 RESID 42 (L): HA 4.037 4.037 4.190 -0.153 RESID 42 (L): C 178.760 178.760 178.695 0.065 RESID 42 (L): CA 57.180 57.180 57.385 -0.205 RESID 42 (L): CB 41.973 41.973 40.538 1.435 RESID 42 (L): H 7.600 7.600 7.497 0.103 RESID 43 (M): N 118.917 118.917 116.933 1.984 RESID 43 (M): HA 3.750 3.750 4.448 -0.698 RESID 43 (M): C 177.680 177.680 176.754 0.926 RESID 43 (M): CA 59.730 59.730 57.915 1.815 RESID 43 (M): CB 32.700 32.700 31.926 0.774 RESID 43 (M): H 8.202 8.202 8.062 0.140 RESID 44 (E): N 110.924 110.924 117.863 -6.939 RESID 44 (E): HA 3.740 3.740 4.211 -0.471 RESID 44 (E): C 178.130 178.130 178.956 -0.826 RESID 44 (E): CA 59.400 59.400 58.398 1.002 RESID 44 (E): CB 29.550 29.550 29.943 -0.393 RESID 45 (Q): N 115.756 115.756 118.399 -2.643 RESID 45 (Q): HA 4.183 4.183 4.044 0.139 RESID 45 (Q): C 175.414 175.414 177.265 -1.851 RESID 45 (Q): CA 56.180 56.180 57.463 -1.283 RESID 45 (Q): CB 28.600 28.600 29.150 -0.550 RESID 45 (Q): H 7.516 7.516 7.486 0.030 RESID 46 (Y): N 117.860 117.860 118.745 -0.885 RESID 46 (Y): HA 4.663 4.663 4.326 0.337 RESID 46 (Y): C 175.500 175.500 177.259 -1.759 RESID 46 (Y): CA 58.486 58.486 59.632 -1.146 RESID 46 (Y): CB 41.470 41.470 38.177 3.293 RESID 46 (Y): H 6.996 6.996 7.148 -0.152 RESID 47 (D): N 121.683 121.683 121.335 0.348 RESID 47 (D): HA 4.700 4.700 4.652 0.048 RESID 47 (D): C 175.610 175.610 175.100 0.510 RESID 47 (D): CA 56.700 56.700 57.215 -0.515 RESID 47 (D): CB 43.000 43.000 42.054 0.946 RESID 48 (V): N 118.628 118.628 116.753 1.875 RESID 48 (V): HA 5.034 5.034 4.803 0.231 RESID 48 (V): C 174.190 174.190 174.033 0.157 RESID 48 (V): CA 60.190 60.190 61.356 -1.166 RESID 48 (V): CB 36.100 36.100 35.884 0.216 RESID 48 (V): H 7.628 7.628 7.452 0.176 RESID 49 (L): N 128.190 128.190 124.926 3.264 RESID 49 (L): HA 5.603 5.603 5.514 0.089 RESID 49 (L): C 174.880 174.880 175.857 -0.977 RESID 49 (L): CA 52.240 52.240 52.913 -0.672 RESID 49 (L): CB 45.340 45.340 45.412 -0.072 RESID 49 (L): H 9.407 9.407 9.218 0.189 RESID 50 (I): N 124.550 124.550 120.851 3.699 RESID 50 (I): HA 5.700 5.700 5.022 0.678 RESID 50 (I): C 175.300 175.300 174.668 0.632 RESID 50 (I): CA 59.864 59.864 61.000 -1.136 RESID 50 (I): CB 40.250 40.250 40.994 -0.744 RESID 50 (I): H 9.238 9.238 9.234 0.004 RESID 51 (L): N 127.460 127.460 128.208 -0.748 RESID 51 (L): HA 6.185 6.185 5.773 0.412 RESID 51 (L): C 174.544 174.544 175.738 -1.194 RESID 51 (L): CA 52.820 52.820 53.686 -0.866 RESID 51 (L): CB 43.637 43.637 46.328 -2.691 RESID 51 (L): H 9.228 9.228 9.291 -0.063 RESID 52 (G): N 107.760 107.760 111.433 -3.673 RESID 52 (G): C 174.710 174.710 172.700 2.010 RESID 52 (G): CA 43.870 43.870 43.688 0.182 RESID 52 (G): H 8.860 8.860 8.987 -0.127 RESID 53 (I): N 123.890 123.890 120.668 3.222 RESID 53 (I): HA 5.270 5.270 4.783 0.487 RESID 53 (I): C 172.630 172.630 173.255 -0.625 RESID 53 (I): CA 56.680 56.680 56.596 0.083 RESID 53 (I): CB 44.160 44.160 39.973 4.187 RESID 53 (I): H 8.458 8.458 8.298 0.160 RESID 54 (P): HA 5.388 5.388 4.940 0.448 RESID 54 (P): C 175.000 175.000 176.507 -1.507 RESID 54 (P): CA 61.600 61.600 61.784 -0.184 RESID 54 (P): CB 32.300 32.300 32.810 -0.510 RESID 55 (T): N 112.754 112.754 119.154 -6.400 RESID 55 (T): HA 4.452 4.452 4.723 -0.271 RESID 55 (T): C 172.480 172.480 174.069 -1.589 RESID 55 (T): CA 62.350 62.350 63.005 -0.655 RESID 55 (T): CB 70.230 70.230 69.960 0.271 RESID 55 (T): H 6.523 6.523 8.235 -1.712 RESID 56 (W): N 130.044 130.044 127.205 2.839 RESID 56 (W): HA 2.715 2.715 4.529 -1.814 RESID 56 (W): C 172.890 172.890 175.221 -2.331 RESID 56 (W): CA 56.650 56.650 56.678 -0.028 RESID 56 (W): CB 33.000 33.000 31.534 1.466 RESID 56 (W): H 8.450 8.450 8.738 -0.288 RESID 57 (D): N 115.275 115.275 119.738 -4.463 RESID 57 (D): HA 4.352 4.352 4.004 0.348 RESID 57 (D): C 173.660 173.660 174.471 -0.811 RESID 57 (D): CA 56.230 56.230 55.186 1.044 RESID 57 (D): CB 40.170 40.170 39.670 0.500 RESID 58 (F): N 112.840 112.840 116.185 -3.345 RESID 58 (F): HA 3.324 3.324 3.569 -0.245 RESID 58 (F): C 175.730 175.730 176.090 -0.360 RESID 58 (F): CA 58.823 58.823 57.840 0.983 RESID 58 (F): CB 34.754 34.754 37.065 -2.311 RESID 58 (F): H 7.640 7.640 7.418 0.222 RESID 59 (G): N 104.940 104.940 105.890 -0.950 RESID 59 (G): C 173.750 173.750 174.652 -0.902 RESID 59 (G): CA 46.290 46.290 45.512 0.778 RESID 59 (G): H 8.024 8.024 8.583 -0.559 RESID 60 (E): N 120.045 120.045 119.246 0.799 RESID 60 (E): HA 4.413 4.413 4.522 -0.109 RESID 60 (E): C 176.050 176.050 175.955 0.095 RESID 60 (E): CA 54.620 54.620 55.100 -0.480 RESID 60 (E): CB 30.610 30.610 31.267 -0.656 RESID 61 (I): N 120.790 120.790 120.360 0.430 RESID 61 (I): HA 3.467 3.467 4.123 -0.656 RESID 61 (I): C 175.130 175.130 176.135 -1.005 RESID 61 (I): CA 61.547 61.547 61.220 0.327 RESID 61 (I): CB 38.850 38.850 39.002 -0.152 RESID 61 (I): H 8.200 8.200 8.410 -0.210 RESID 62 (Q): N 124.520 124.520 124.008 0.512 RESID 62 (Q): HA 3.956 3.956 4.148 -0.192 RESID 62 (Q): C 177.160 177.160 177.078 0.082 RESID 62 (Q): CA 57.610 57.610 55.533 2.077 RESID 62 (Q): CB 27.650 27.650 30.233 -2.583 RESID 62 (Q): H 5.667 5.667 8.791 -3.124 RESID 63 (E): N 124.570 124.570 126.135 -1.565 RESID 63 (E): HA 3.986 3.986 4.138 -0.152 RESID 63 (E): C 177.300 177.300 177.460 -0.160 RESID 63 (E): CA 60.720 60.720 59.159 1.561 RESID 63 (E): CB 30.120 30.120 29.144 0.976 RESID 64 (D): N 119.060 119.060 119.112 -0.052 RESID 64 (D): HA 4.620 4.620 4.380 0.240 RESID 64 (D): C 179.180 179.180 177.157 2.023 RESID 64 (D): CA 57.950 57.950 56.203 1.747 RESID 64 (D): CB 40.950 40.950 39.881 1.069 RESID 65 (W): N 121.070 121.070 121.538 -0.468 RESID 65 (W): HA 4.340 4.340 4.510 -0.170 RESID 65 (W): C 178.970 178.970 178.625 0.345 RESID 65 (W): CA 60.820 60.820 60.566 0.255 RESID 65 (W): CB 30.400 30.400 30.490 -0.090 RESID 65 (W): H 7.350 7.350 7.796 -0.446 RESID 66 (E): N 120.900 120.900 118.708 2.192 RESID 66 (E): HA 3.840 3.840 3.878 -0.038 RESID 66 (E): C 178.750 178.750 179.107 -0.357 RESID 66 (E): CA 60.000 60.000 59.439 0.561 RESID 66 (E): CB 28.860 28.860 29.265 -0.405 RESID 67 (A): N 119.130 119.130 119.946 -0.816 RESID 67 (A): HA 4.253 4.253 4.250 0.003 RESID 67 (A): C 179.410 179.410 179.103 0.307 RESID 67 (A): CA 54.580 54.580 54.700 -0.120 RESID 67 (A): CB 18.810 18.810 18.850 -0.040 RESID 67 (A): H 7.640 7.640 7.988 -0.348 RESID 68 (V): N 106.845 106.845 111.460 -4.615 RESID 68 (V): HA 4.810 4.810 4.470 0.340 RESID 68 (V): C 176.750 176.750 177.242 -0.492 RESID 68 (V): CA 59.610 59.610 62.570 -2.960 RESID 68 (V): CB 32.620 32.620 32.523 0.097 RESID 68 (V): H 7.219 7.219 7.543 -0.324 RESID 69 (W): N 127.630 127.630 124.090 3.540 RESID 69 (W): HA 4.238 4.238 4.313 -0.075 RESID 69 (W): C 178.670 178.670 177.189 1.481 RESID 69 (W): CA 61.220 61.220 62.087 -0.867 RESID 69 (W): CB 31.630 31.630 29.524 2.106 RESID 69 (W): H 7.832 7.832 8.550 -0.718 RESID 70 (D): N 114.544 114.544 118.714 -4.170 RESID 70 (D): HA 4.522 4.522 4.432 0.090 RESID 70 (D): C 178.670 178.670 178.934 -0.264 RESID 70 (D): CA 56.000 56.000 57.415 -1.415 RESID 70 (D): CB 39.850 39.850 40.912 -1.062 RESID 71 (Q): N 120.040 120.040 119.479 0.561 RESID 71 (Q): HA 4.184 4.184 4.088 0.096 RESID 71 (Q): C 178.910 178.910 178.836 0.074 RESID 71 (Q): CA 57.610 57.610 58.466 -0.856 RESID 71 (Q): CB 29.100 29.100 28.806 0.294 RESID 71 (Q): H 7.995 7.995 7.706 0.289 RESID 72 (L): N 117.400 117.400 118.817 -1.417 RESID 72 (L): HA 3.813 3.813 3.912 -0.099 RESID 72 (L): C 178.650 178.650 178.019 0.631 RESID 72 (L): CA 57.200 57.200 56.959 0.241 RESID 72 (L): CB 41.410 41.410 41.379 0.031 RESID 72 (L): H 7.450 7.450 7.648 -0.198 RESID 73 (D): N 115.750 115.750 117.224 -1.474 RESID 73 (D): HA 4.168 4.168 4.426 -0.258 RESID 73 (D): C 177.560 177.560 177.182 0.378 RESID 73 (D): CA 57.400 57.400 56.395 1.006 RESID 73 (D): CB 40.100 40.100 41.605 -1.505 RESID 74 (D): N 117.223 117.223 119.575 -2.352 RESID 74 (D): HA 4.703 4.703 4.617 0.086 RESID 74 (D): C 176.388 176.388 176.925 -0.537 RESID 74 (D): CA 54.500 54.500 54.758 -0.258 RESID 74 (D): CB 41.700 41.700 41.590 0.110 RESID 75 (L): N 118.316 118.316 118.451 -0.135 RESID 75 (L): HA 4.285 4.285 4.528 -0.243 RESID 75 (L): C 176.820 176.820 175.609 1.211 RESID 75 (L): CA 54.400 54.400 54.410 -0.010 RESID 75 (L): CB 43.280 43.280 42.891 0.389 RESID 75 (L): H 6.960 6.960 7.298 -0.338 RESID 76 (N): N 123.045 123.045 117.078 5.967 RESID 76 (N): HA 4.890 4.890 4.744 0.146 RESID 76 (N): C 174.950 174.950 174.056 0.894 RESID 76 (N): CA 52.050 52.050 52.628 -0.578 RESID 76 (N): CB 37.500 37.500 38.783 -1.283 RESID 76 (N): H 9.890 9.890 8.656 1.234 RESID 77 (L): N 123.494 123.494 121.793 1.701 RESID 77 (L): HA 4.370 4.370 4.558 -0.188 RESID 77 (L): C 175.040 175.040 176.300 -1.260 RESID 77 (L): CA 52.250 52.250 53.709 -1.459 RESID 77 (L): CB 42.900 42.900 42.767 0.133 RESID 77 (L): H 8.730 8.730 8.660 0.070 RESID 78 (E): N 120.870 120.870 121.781 -0.911 RESID 78 (E): HA 3.900 3.900 4.384 -0.484 RESID 78 (E): C 178.660 178.660 177.776 0.884 RESID 78 (E): CA 58.760 58.760 57.603 1.157 RESID 78 (E): CB 29.400 29.400 29.140 0.260 RESID 79 (G): N 113.240 113.240 114.150 -0.910 RESID 79 (G): C 174.460 174.460 174.347 0.113 RESID 79 (G): CA 45.430 45.430 45.294 0.136 RESID 79 (G): H 8.474 8.474 8.797 -0.323 RESID 80 (K): N 120.295 120.295 119.760 0.535 RESID 80 (K): HA 4.358 4.358 4.517 -0.159 RESID 80 (K): C 175.360 175.360 176.184 -0.824 RESID 80 (K): CA 56.970 56.970 56.196 0.774 RESID 80 (K): CB 33.200 33.200 33.812 -0.612 RESID 81 (I): N 122.400 122.400 122.176 0.224 RESID 81 (I): HA 4.793 4.793 4.656 0.137 RESID 81 (I): C 174.760 174.760 175.446 -0.686 RESID 81 (I): CA 59.830 59.830 61.593 -1.763 RESID 81 (I): CB 38.700 38.700 38.893 -0.193 RESID 81 (I): H 7.400 7.400 7.784 -0.384 RESID 82 (V): N 127.840 127.840 126.198 1.642 RESID 82 (V): HA 5.262 5.262 5.088 0.174 RESID 82 (V): C 172.724 172.724 174.306 -1.582 RESID 82 (V): CA 60.410 60.410 60.544 -0.133 RESID 82 (V): CB 35.400 35.400 35.440 -0.040 RESID 82 (V): H 8.790 8.790 8.828 -0.038 RESID 83 (A): N 131.347 131.347 129.875 1.472 RESID 83 (A): HA 5.382 5.382 5.323 0.059 RESID 83 (A): C 175.750 175.750 176.222 -0.472 RESID 83 (A): CA 49.870 49.870 50.130 -0.260 RESID 83 (A): CB 23.450 23.450 20.712 2.738 RESID 83 (A): H 9.300 9.300 8.902 0.398 RESID 84 (L): N 124.200 124.200 126.833 -2.633 RESID 84 (L): HA 5.520 5.520 5.579 -0.059 RESID 84 (L): C 175.760 175.760 176.607 -0.847 RESID 84 (L): CA 53.500 53.500 54.082 -0.582 RESID 84 (L): CB 44.900 44.900 43.642 1.258 RESID 84 (L): H 10.287 10.287 8.987 1.300 RESID 85 (Y): N 115.912 115.912 118.753 -2.841 RESID 85 (Y): HA 4.960 4.960 5.248 -0.288 RESID 85 (Y): C 172.372 172.372 173.704 -1.332 RESID 85 (Y): CA 56.100 56.100 55.243 0.857 RESID 85 (Y): CB 43.030 43.030 41.335 1.695 RESID 85 (Y): H 9.257 9.257 8.947 0.310 RESID 86 (G): N 107.800 107.800 105.377 2.423 RESID 86 (G): C 170.330 170.330 171.496 -1.166 RESID 86 (G): CA 44.370 44.370 44.856 -0.486 RESID 86 (G): H 9.027 9.027 8.725 0.302 RESID 87 (L): N 123.458 123.458 118.238 5.220 RESID 87 (L): HA 5.465 5.465 5.238 0.227 RESID 87 (L): C 178.100 178.100 175.786 2.314 RESID 87 (L): CA 53.590 53.590 52.940 0.650 RESID 87 (L): CB 45.340 45.340 45.634 -0.294 RESID 87 (L): H 6.580 6.580 7.814 -1.234 RESID 88 (G): N 108.966 108.966 107.527 1.439 RESID 88 (G): C 172.820 172.820 171.752 1.068 RESID 88 (G): CA 46.660 46.660 45.350 1.310 RESID 88 (G): H 8.070 8.070 8.344 -0.274 RESID 89 (D): N 121.150 121.150 116.901 4.249 RESID 89 (D): HA 5.246 5.246 5.104 0.142 RESID 89 (D): C 176.220 176.220 176.248 -0.028 RESID 89 (D): CA 52.470 52.470 53.067 -0.597 RESID 89 (D): CB 42.480 42.480 43.986 -1.506 RESID 90 (Q): N 123.970 123.970 122.317 1.653 RESID 90 (Q): HA 3.488 3.488 4.198 -0.710 RESID 90 (Q): C 173.646 173.646 176.499 -2.853 RESID 90 (Q): CA 58.310 58.310 57.599 0.712 RESID 90 (Q): CB 28.210 28.210 28.835 -0.625 RESID 90 (Q): H 8.623 8.623 8.842 -0.219 RESID 91 (L): N 118.017 118.017 120.233 -2.216 RESID 91 (L): HA 4.375 4.375 4.086 0.289 RESID 91 (L): C 180.160 180.160 178.636 1.524 RESID 91 (L): CA 56.060 56.060 56.494 -0.434 RESID 91 (L): CB 41.550 41.550 41.980 -0.430 RESID 91 (L): H 7.046 7.046 8.880 -1.834 RESID 92 (G): N 110.028 110.028 103.972 6.056 RESID 92 (G): C 174.912 174.912 174.541 0.371 RESID 92 (G): CA 46.180 46.180 45.172 1.008 RESID 92 (G): H 9.238 9.238 8.693 0.545 RESID 93 (Y): N 115.910 115.910 118.558 -2.648 RESID 93 (Y): HA 5.009 5.009 5.426 -0.417 RESID 93 (Y): C 176.850 176.850 176.604 0.246 RESID 93 (Y): CA 56.730 56.730 56.462 0.267 RESID 93 (Y): CB 38.130 38.130 38.800 -0.670 RESID 93 (Y): H 6.962 6.962 7.574 -0.612 RESID 94 (G): N 111.630 111.630 109.572 2.058 RESID 94 (G): C 177.777 177.777 175.489 2.288 RESID 94 (G): CA 50.030 50.030 47.488 2.542 RESID 94 (G): H 7.835 7.835 8.185 -0.350 RESID 95 (E): N 122.450 122.450 120.184 2.266 RESID 95 (E): HA 3.918 3.918 3.844 0.074 RESID 95 (E): C 175.300 175.300 176.788 -1.488 RESID 95 (E): CA 58.100 58.100 58.073 0.027 RESID 95 (E): CB 27.511 27.511 28.544 -1.033 RESID 96 (W): N 118.790 118.790 117.187 1.603 RESID 96 (W): HA 5.444 5.444 4.917 0.527 RESID 96 (W): C 179.280 179.280 176.906 2.374 RESID 96 (W): CA 57.015 57.015 57.786 -0.771 RESID 96 (W): CB 30.020 30.020 31.407 -1.387 RESID 96 (W): H 8.070 8.070 7.924 0.146 RESID 97 (F): N 128.067 128.067 118.487 9.580 RESID 97 (F): HA 5.305 5.305 4.184 1.121 RESID 97 (F): C 173.227 173.227 176.868 -3.641 RESID 97 (F): CA 56.720 56.720 60.235 -3.515 RESID 97 (F): CB 39.940 39.940 38.252 1.688 RESID 97 (F): H 7.165 7.165 9.068 -1.903 RESID 98 (L): N 114.306 114.306 122.580 -8.274 RESID 98 (L): HA 3.490 3.490 3.921 -0.431 RESID 98 (L): C 179.365 179.365 177.865 1.500 RESID 98 (L): CA 55.460 55.460 55.067 0.393 RESID 98 (L): CB 38.230 38.230 38.625 -0.395 RESID 98 (L): H 7.453 7.453 8.239 -0.786 RESID 99 (D): N 122.354 122.354 122.136 0.218 RESID 99 (D): HA 3.933 3.933 4.340 -0.407 RESID 99 (D): C 178.800 178.800 177.566 1.234 RESID 99 (D): CA 59.180 59.180 58.185 0.995 RESID 99 (D): CB 40.430 40.430 41.626 -1.196 RESID 100 (A): N 118.568 118.568 121.752 -3.184 RESID 100 (A): HA 3.840 3.840 4.043 -0.203 RESID 100 (A): C 178.500 178.500 179.325 -0.825 RESID 100 (A): CA 54.916 54.916 54.927 -0.011 RESID 100 (A): CB 19.660 19.660 18.436 1.224 RESID 100 (A): H 8.682 8.682 7.989 0.693 RESID 101 (L): N 118.815 118.815 120.590 -1.775 RESID 101 (L): HA 3.680 3.680 3.996 -0.316 RESID 101 (L): C 178.930 178.930 178.775 0.155 RESID 101 (L): CA 57.700 57.700 57.775 -0.075 RESID 101 (L): CB 42.400 42.400 41.543 0.857 RESID 101 (L): H 6.637 6.637 7.646 -1.009 RESID 102 (G): N 103.700 103.700 106.440 -2.740 RESID 102 (G): C 175.530 175.530 176.150 -0.620 RESID 102 (G): CA 48.000 48.000 47.262 0.738 RESID 102 (G): H 7.330 7.330 7.777 -0.447 RESID 103 (M): N 120.330 120.330 121.762 -1.432 RESID 103 (M): HA 4.254 4.254 4.188 0.066 RESID 103 (M): C 179.688 179.688 178.556 1.132 RESID 103 (M): CA 59.615 59.615 59.656 -0.041 RESID 103 (M): CB 33.290 33.290 32.653 0.638 RESID 103 (M): H 8.407 8.407 8.113 0.294 RESID 104 (L): N 123.450 123.450 119.743 3.707 RESID 104 (L): HA 4.196 4.196 3.802 0.394 RESID 104 (L): C 177.620 177.620 178.784 -1.164 RESID 104 (L): CA 57.970 57.970 57.749 0.221 RESID 104 (L): CB 41.300 41.300 41.521 -0.221 RESID 104 (L): H 8.330 8.330 8.628 -0.298 RESID 105 (H): N 119.040 119.040 119.393 -0.353 RESID 105 (H): HA 3.877 3.877 3.987 -0.110 RESID 105 (H): C 177.100 177.100 177.028 0.072 RESID 105 (H): CA 60.970 60.970 61.108 -0.138 RESID 105 (H): CB 28.593 28.593 29.710 -1.117 RESID 105 (H): H 8.050 8.050 8.459 -0.409 RESID 106 (D): N 119.950 119.950 118.738 1.212 RESID 106 (D): HA 4.330 4.330 4.401 -0.071 RESID 106 (D): C 179.300 179.300 178.462 0.838 RESID 106 (D): CA 57.810 57.810 57.158 0.652 RESID 106 (D): CB 40.400 40.400 41.165 -0.765 RESID 107 (K): N 122.060 122.060 120.005 2.055 RESID 107 (K): HA 4.133 4.133 4.058 0.075 RESID 107 (K): C 178.100 178.100 179.407 -1.307 RESID 107 (K): CA 58.200 58.200 58.801 -0.601 RESID 107 (K): CB 32.360 32.360 32.219 0.140 RESID 108 (L): N 115.610 115.610 118.030 -2.420 RESID 108 (L): HA 4.068 4.068 4.156 -0.088 RESID 108 (L): C 178.866 178.866 178.294 0.572 RESID 108 (L): CA 55.954 55.954 56.744 -0.790 RESID 108 (L): CB 42.160 42.160 41.547 0.613 RESID 108 (L): H 7.828 7.828 8.291 -0.463 RESID 109 (S): N 116.362 116.362 115.366 0.996 RESID 109 (S): HA 4.299 4.299 4.294 0.005 RESID 109 (S): C 175.660 175.660 176.837 -1.177 RESID 109 (S): CA 62.350 62.350 61.346 1.004 RESID 109 (S): CB 62.815 62.815 63.111 -0.297 RESID 109 (S): H 8.278 8.278 8.675 -0.397 RESID 110 (T): N 110.230 110.230 116.342 -6.112 RESID 110 (T): HA 4.615 4.615 4.260 0.355 RESID 110 (T): C 175.990 175.990 175.483 0.507 RESID 110 (T): CA 62.090 62.090 64.558 -2.468 RESID 110 (T): CB 68.800 68.800 68.830 -0.030 RESID 110 (T): H 7.211 7.211 7.884 -0.673 RESID 111 (K): N 119.900 119.900 119.524 0.376 RESID 111 (K): HA 4.512 4.512 4.369 0.143 RESID 111 (K): C 176.916 176.916 176.351 0.565 RESID 111 (K): CA 55.654 55.654 55.333 0.321 RESID 111 (K): CB 30.843 30.843 32.184 -1.341 RESID 112 (G): N 107.910 107.910 108.090 -0.180 RESID 112 (G): C 176.250 176.250 174.029 2.221 RESID 112 (G): CA 47.040 47.040 45.550 1.490 RESID 112 (G): H 8.366 8.366 7.611 0.755 RESID 113 (V): N 113.530 113.530 114.677 -1.147 RESID 113 (V): HA 4.474 4.474 4.436 0.038 RESID 113 (V): C 174.630 174.630 174.647 -0.017 RESID 113 (V): CA 59.450 59.450 60.648 -1.198 RESID 113 (V): CB 32.550 32.550 32.809 -0.259 RESID 113 (V): H 6.903 6.903 6.935 -0.032 RESID 114 (K): N 123.020 123.020 119.179 3.841 RESID 114 (K): HA 4.505 4.505 4.539 -0.034 RESID 114 (K): C 175.000 175.000 174.681 0.319 RESID 114 (K): CA 54.200 54.200 54.532 -0.332 RESID 114 (K): CB 33.340 33.340 34.770 -1.431 RESID 115 (F): N 123.290 123.290 120.384 2.906 RESID 115 (F): HA 5.713 5.713 5.685 0.028 RESID 115 (F): C 177.605 177.605 176.526 1.079 RESID 115 (F): CA 58.610 58.610 57.155 1.455 RESID 115 (F): CB 41.000 41.000 41.736 -0.736 RESID 115 (F): H 8.494 8.494 8.590 -0.096 RESID 116 (V): N 115.790 115.790 115.694 0.096 RESID 116 (V): HA 4.492 4.492 4.389 0.103 RESID 116 (V): C 175.414 175.414 175.889 -0.475 RESID 116 (V): CA 58.986 58.986 59.759 -0.773 RESID 116 (V): CB 34.100 34.100 34.524 -0.424 RESID 116 (V): H 8.889 8.889 8.575 0.314 RESID 117 (G): N 108.300 108.300 107.300 1.000 RESID 117 (G): C 176.180 176.180 174.705 1.475 RESID 117 (G): CA 47.800 47.800 45.463 2.337 RESID 117 (G): H 9.810 9.810 8.618 1.192 RESID 118 (Y): N 120.050 120.050 119.973 0.077 RESID 118 (Y): HA 4.954 4.954 4.655 0.299 RESID 118 (Y): C 177.450 177.450 175.920 1.530 RESID 118 (Y): CA 56.240 56.240 59.450 -3.210 RESID 118 (Y): CB 36.110 36.110 39.267 -3.157 RESID 118 (Y): H 8.592 8.592 7.571 1.021 RESID 119 (W): N 125.500 125.500 122.028 3.472 RESID 119 (W): HA 6.028 6.028 5.173 0.855 RESID 119 (W): C 173.090 173.090 173.769 -0.679 RESID 119 (W): CA 53.900 53.900 54.527 -0.627 RESID 119 (W): CB 36.250 36.250 33.523 2.727 RESID 119 (W): H 7.926 7.926 8.265 -0.339 RESID 120 (P): HA 4.810 4.810 4.752 0.058 RESID 120 (P): CA 63.680 63.680 62.923 0.757 RESID 120 (P): CB 32.250 32.250 32.259 -0.009 RESID 121 (T): N 109.114 109.114 114.069 -4.955 RESID 121 (T): HA 4.142 4.142 3.512 0.630 RESID 121 (T): C 176.300 176.300 175.174 1.126 RESID 121 (T): CA 61.230 61.230 62.644 -1.414 RESID 121 (T): CB 69.890 69.890 68.216 1.674 RESID 121 (T): H 7.356 7.356 8.448 -1.092 RESID 122 (E): N 123.980 123.980 121.943 2.037 RESID 122 (E): HA 4.238 4.238 4.042 0.196 RESID 122 (E): C 177.830 177.830 177.833 -0.003 RESID 122 (E): CA 58.230 58.230 57.603 0.627 RESID 122 (E): CB 29.770 29.770 29.887 -0.117 RESID 123 (G): N 114.570 114.570 112.593 1.977 RESID 123 (G): C 173.700 173.700 174.274 -0.574 RESID 123 (G): CA 45.400 45.400 45.788 -0.389 RESID 123 (G): H 9.181 9.181 8.840 0.341 RESID 124 (Y): N 118.923 118.923 120.388 -1.465 RESID 124 (Y): HA 5.310 5.310 4.678 0.632 RESID 124 (Y): C 175.680 175.680 175.452 0.228 RESID 124 (Y): CA 56.470 56.470 58.679 -2.209 RESID 124 (Y): CB 41.000 41.000 40.382 0.618 RESID 124 (Y): H 7.877 7.877 7.771 0.105 RESID 125 (E): N 124.890 124.890 121.002 3.888 RESID 125 (E): HA 4.700 4.700 4.619 0.081 RESID 125 (E): C 172.880 172.880 175.207 -2.327 RESID 125 (E): CA 55.430 55.430 55.869 -0.439 RESID 125 (E): CB 31.420 31.420 32.160 -0.740 RESID 126 (F): N 119.166 119.166 117.887 1.279 RESID 126 (F): HA 4.809 4.809 4.509 0.300 RESID 126 (F): C 173.750 173.750 175.187 -1.437 RESID 126 (F): CA 56.790 56.790 58.436 -1.646 RESID 126 (F): CB 40.050 40.050 39.260 0.790 RESID 126 (F): H 7.716 7.716 8.069 -0.353 RESID 127 (T): N 106.800 106.800 114.419 -7.619 RESID 127 (T): HA 4.400 4.400 3.340 1.060 RESID 127 (T): C 175.300 175.300 173.730 1.570 RESID 127 (T): CA 61.100 61.100 62.823 -1.723 RESID 127 (T): CB 70.600 70.600 68.172 2.428 RESID 127 (T): H 7.220 7.220 6.867 0.353 RESID 128 (S): N 118.360 118.360 116.354 2.006 RESID 128 (S): HA 4.680 4.680 4.651 0.029 RESID 128 (S): C 175.720 175.720 173.458 2.262 RESID 128 (S): CA 56.250 56.250 57.754 -1.504 RESID 128 (S): CB 65.635 65.635 63.585 2.050 RESID 128 (S): H 7.411 7.411 8.114 -0.703 RESID 129 (P): HA 4.775 4.775 4.661 0.114 RESID 129 (P): CA 62.500 62.500 64.094 -1.594 RESID 129 (P): CB 32.400 32.400 32.406 -0.006 RESID 130 (K): N 122.014 122.014 120.060 1.954 RESID 130 (K): HA 4.233 4.233 4.375 -0.142 RESID 130 (K): CA 61.700 61.700 58.371 3.329 RESID 130 (K): CB 30.570 30.570 30.988 -0.418 RESID 131 (P): HA 4.518 4.518 4.592 -0.074 RESID 131 (P): C 174.000 174.000 175.248 -1.248 RESID 131 (P): CA 64.700 64.700 62.444 2.256 RESID 131 (P): CB 31.200 31.200 30.298 0.902 RESID 132 (V): N 113.260 113.260 116.336 -3.076 RESID 132 (V): HA 5.200 5.200 4.940 0.260 RESID 132 (V): C 175.210 175.210 174.900 0.310 RESID 132 (V): CA 59.620 59.620 59.938 -0.318 RESID 132 (V): CB 34.980 34.980 35.906 -0.926 RESID 132 (V): H 6.697 6.697 7.650 -0.953 RESID 133 (I): N 119.940 119.940 116.957 2.983 RESID 133 (I): HA 4.380 4.380 4.576 -0.196 RESID 133 (I): C 175.440 175.440 175.245 0.195 RESID 133 (I): CA 60.450 60.450 59.075 1.375 RESID 133 (I): CB 42.100 42.100 40.103 1.996 RESID 133 (I): H 8.756 8.756 8.754 0.002 RESID 134 (A): N 122.632 122.632 123.907 -1.275 RESID 134 (A): HA 3.960 3.960 3.885 0.075 RESID 134 (A): C 178.312 178.312 177.216 1.096 RESID 134 (A): CA 53.080 53.080 54.585 -1.505 RESID 134 (A): CB 16.836 16.836 17.213 -0.377 RESID 134 (A): H 8.523 8.523 8.485 0.038 RESID 135 (D): N 117.366 117.366 122.672 -5.306 RESID 135 (D): HA 4.252 4.252 4.665 -0.413 RESID 135 (D): C 176.387 176.387 176.647 -0.260 RESID 135 (D): CA 55.210 55.210 53.357 1.853 RESID 135 (D): CB 39.700 39.700 41.243 -1.544 RESID 136 (G): N 104.310 104.310 108.080 -3.770 RESID 136 (G): C 174.922 174.922 174.934 -0.012 RESID 136 (G): CA 45.100 45.100 45.401 -0.301 RESID 136 (G): H 7.610 7.610 8.351 -0.741 RESID 137 (Q): N 118.784 118.784 117.767 1.017 RESID 137 (Q): HA 4.055 4.055 4.432 -0.377 RESID 137 (Q): C 176.390 176.390 175.444 0.946 RESID 137 (Q): CA 57.640 57.640 55.800 1.840 RESID 137 (Q): CB 30.230 30.230 30.222 0.008 RESID 137 (Q): H 7.870 7.870 7.887 -0.017 RESID 138 (L): N 118.040 118.040 116.065 1.975 RESID 138 (L): HA 4.987 4.987 5.005 -0.018 RESID 138 (L): C 175.913 175.913 175.215 0.698 RESID 138 (L): CA 53.600 53.600 53.215 0.385 RESID 138 (L): CB 46.400 46.400 44.849 1.551 RESID 138 (L): H 7.356 7.356 7.214 0.142 RESID 139 (F): N 119.060 119.060 119.327 -0.267 RESID 139 (F): HA 5.310 5.310 5.002 0.308 RESID 139 (F): C 178.780 178.780 177.850 0.930 RESID 139 (F): CA 56.850 56.850 57.859 -1.010 RESID 139 (F): CB 43.460 43.460 39.705 3.755 RESID 139 (F): H 10.094 10.094 8.993 1.101 RESID 140 (V): N 109.690 109.690 116.128 -6.438 RESID 140 (V): HA 3.481 3.481 3.821 -0.340 RESID 140 (V): C 172.790 172.790 175.518 -2.728 RESID 140 (V): CA 62.000 62.000 63.434 -1.434 RESID 140 (V): CB 30.550 30.550 31.501 -0.951 RESID 140 (V): H 7.470 7.470 8.101 -0.631 RESID 141 (G): N 107.060 107.060 105.085 1.975 RESID 141 (G): C 171.513 171.513 172.646 -1.133 RESID 141 (G): CA 45.430 45.430 44.093 1.337 RESID 141 (G): H 7.137 7.137 7.305 -0.168 RESID 142 (L): N 117.863 117.863 119.923 -2.060 RESID 142 (L): HA 2.975 2.975 4.060 -1.085 RESID 142 (L): C 173.640 173.640 175.140 -1.500 RESID 142 (L): CA 55.920 55.920 54.928 0.991 RESID 142 (L): CB 37.550 37.550 42.181 -4.630 RESID 142 (L): H 7.517 7.517 7.361 0.156 RESID 143 (A): N 126.990 126.990 129.129 -2.139 RESID 143 (A): HA 4.277 4.277 4.628 -0.351 RESID 143 (A): C 175.730 175.730 175.736 -0.006 RESID 143 (A): CA 49.440 49.440 50.209 -0.770 RESID 143 (A): CB 23.310 23.310 19.623 3.687 RESID 143 (A): H 5.186 5.186 8.140 -2.954 RESID 144 (L): N 125.477 125.477 124.547 0.930 RESID 144 (L): HA 4.780 4.780 5.093 -0.313 RESID 144 (L): C 174.473 174.473 175.555 -1.082 RESID 144 (L): CA 53.240 53.240 53.224 0.016 RESID 144 (L): CB 45.300 45.300 45.724 -0.423 RESID 144 (L): H 8.758 8.758 8.313 0.445 RESID 145 (D): N 118.915 118.915 118.928 -0.013 RESID 145 (D): HA 5.532 5.532 5.168 0.364 RESID 145 (D): C 176.470 176.470 176.071 0.399 RESID 145 (D): CA 52.630 52.630 53.170 -0.541 RESID 145 (D): CB 43.000 43.000 44.036 -1.036 RESID 146 (E): N 124.813 124.813 123.858 0.955 RESID 146 (E): HA 4.376 4.376 4.534 -0.158 RESID 146 (E): C 177.290 177.290 176.350 0.940 RESID 146 (E): CA 56.120 56.120 55.868 0.252 RESID 146 (E): CB 30.150 30.150 28.812 1.338 RESID 147 (T): N 118.328 118.328 113.225 5.103 RESID 147 (T): HA 4.200 4.200 4.677 -0.477 RESID 147 (T): C 175.683 175.683 174.610 1.073 RESID 147 (T): CA 66.250 66.250 63.111 3.139 RESID 147 (T): CB 69.600 69.600 70.133 -0.533 RESID 147 (T): H 8.562 8.562 8.778 -0.216 RESID 148 (N): N 115.550 115.550 118.622 -3.072 RESID 148 (N): HA 4.987 4.987 4.845 0.142 RESID 148 (N): C 175.870 175.870 174.955 0.915 RESID 148 (N): CA 53.700 53.700 54.804 -1.104 RESID 148 (N): CB 41.880 41.880 39.680 2.200 RESID 148 (N): H 9.118 9.118 8.822 0.296 RESID 149 (Q): N 117.400 117.400 119.821 -2.421 RESID 149 (Q): HA 4.843 4.843 4.235 0.608 RESID 149 (Q): C 177.780 177.780 176.336 1.444 RESID 149 (Q): CA 53.900 53.900 56.130 -2.230 RESID 149 (Q): CB 29.300 29.300 28.649 0.651 RESID 149 (Q): H 7.555 7.555 8.544 -0.989 RESID 150 (Y): N 120.674 120.674 118.201 2.473 RESID 150 (Y): HA 4.528 4.528 4.143 0.385 RESID 150 (Y): C 177.830 177.830 176.421 1.409 RESID 150 (Y): CA 58.487 58.487 58.062 0.425 RESID 150 (Y): CB 36.600 36.600 36.863 -0.263 RESID 150 (Y): H 6.983 6.983 7.783 -0.800 RESID 151 (D): N 120.810 120.810 119.505 1.305 RESID 151 (D): HA 4.515 4.515 4.630 -0.115 RESID 151 (D): C 176.400 176.400 177.251 -0.851 RESID 151 (D): CA 55.400 55.400 55.974 -0.574 RESID 151 (D): CB 39.080 39.080 41.338 -2.258 RESID 152 (L): N 118.083 118.083 112.956 5.127 RESID 152 (L): HA 4.676 4.676 4.688 -0.012 RESID 152 (L): C 178.470 178.470 178.299 0.171 RESID 152 (L): CA 54.600 54.600 55.647 -1.047 RESID 152 (L): CB 42.600 42.600 43.101 -0.501 RESID 152 (L): H 7.453 7.453 7.575 -0.122 RESID 153 (S): N 116.407 116.407 118.848 -2.441 RESID 153 (S): HA 3.960 3.960 4.011 -0.051 RESID 153 (S): C 174.590 174.590 175.802 -1.212 RESID 153 (S): CA 63.400 63.400 62.586 0.814 RESID 153 (S): CB 63.100 63.100 62.731 0.369 RESID 153 (S): H 7.360 7.360 8.488 -1.128 RESID 154 (D): N 121.960 121.960 120.524 1.436 RESID 154 (D): HA 4.310 4.310 4.336 -0.026 RESID 154 (D): C 178.640 178.640 177.723 0.917 RESID 154 (D): CA 59.000 59.000 57.436 1.564 RESID 154 (D): CB 39.570 39.570 40.936 -1.366 RESID 155 (E): N 121.310 121.310 119.117 2.193 RESID 155 (E): HA 4.185 4.185 4.078 0.107 RESID 155 (E): C 179.600 179.600 179.235 0.365 RESID 155 (E): CA 59.450 59.450 59.164 0.286 RESID 155 (E): CB 29.400 29.400 29.438 -0.038 RESID 156 (R): N 121.394 121.394 118.608 2.786 RESID 156 (R): HA 4.300 4.300 4.428 -0.128 RESID 156 (R): C 177.330 177.330 179.013 -1.683 RESID 156 (R): CA 60.460 60.460 58.214 2.246 RESID 156 (R): CB 30.760 30.760 30.113 0.647 RESID 157 (I): N 118.390 118.390 121.935 -3.545 RESID 157 (I): HA 3.434 3.434 3.782 -0.348 RESID 157 (I): C 178.814 178.814 177.721 1.093 RESID 157 (I): CA 66.694 66.694 66.041 0.653 RESID 157 (I): CB 38.853 38.853 37.735 1.118 RESID 157 (I): H 8.966 8.966 7.733 1.233 RESID 158 (Q): N 120.060 120.060 118.932 1.128 RESID 158 (Q): HA 3.956 3.956 3.999 -0.043 RESID 158 (Q): C 178.843 178.843 178.954 -0.111 RESID 158 (Q): CA 60.600 60.600 58.958 1.643 RESID 158 (Q): CB 28.390 28.390 27.957 0.433 RESID 158 (Q): H 8.394 8.394 8.067 0.327 RESID 159 (S): N 115.613 115.613 116.202 -0.589 RESID 159 (S): HA 4.455 4.455 4.399 0.056 RESID 159 (S): C 177.330 177.330 176.578 0.752 RESID 159 (S): CA 62.400 62.400 62.087 0.313 RESID 159 (S): CB 63.760 63.760 63.110 0.650 RESID 159 (S): H 8.460 8.460 8.456 0.004 RESID 160 (W): N 126.820 126.820 125.038 1.782 RESID 160 (W): HA 4.465 4.465 3.821 0.644 RESID 160 (W): C 178.050 178.050 177.353 0.697 RESID 160 (W): CA 62.700 62.700 61.539 1.161 RESID 160 (W): CB 29.360 29.360 29.096 0.264 RESID 160 (W): H 9.318 9.318 8.293 1.025 RESID 161 (C): N 116.750 116.750 117.772 -1.022 RESID 161 (C): HA 3.883 3.883 3.752 0.131 RESID 161 (C): C 176.270 176.270 176.834 -0.564 RESID 161 (C): CA 65.360 65.360 64.137 1.223 RESID 161 (C): CB 27.880 27.880 26.883 0.997 RESID 161 (C): H 8.950 8.950 9.013 -0.063 RESID 162 (E): N 118.096 118.096 120.239 -2.143 RESID 162 (E): HA 3.930 3.930 4.112 -0.182 RESID 162 (E): C 178.680 178.680 177.579 1.101 RESID 162 (E): CA 59.730 59.730 58.965 0.765 RESID 162 (E): CB 29.430 29.430 29.165 0.265 RESID 163 (Q): N 120.790 120.790 117.852 2.938 RESID 163 (Q): HA 4.177 4.177 4.117 0.060 RESID 163 (Q): C 179.690 179.690 178.151 1.539 RESID 163 (Q): CA 59.540 59.540 57.841 1.699 RESID 163 (Q): CB 29.000 29.000 28.791 0.209 RESID 163 (Q): H 8.205 8.205 7.537 0.668 RESID 164 (I): N 114.860 114.860 118.739 -3.879 RESID 164 (I): HA 4.043 4.043 3.880 0.163 RESID 164 (I): C 178.680 178.680 177.294 1.386 RESID 164 (I): CA 66.210 66.210 63.969 2.241 RESID 164 (I): CB 37.700 37.700 37.602 0.098 RESID 164 (I): H 9.005 9.005 8.007 0.998 RESID 165 (L): N 123.900 123.900 117.028 6.872 RESID 165 (L): HA 4.150 4.150 4.211 -0.061 RESID 165 (L): C 180.520 180.520 177.693 2.827 RESID 165 (L): CA 58.300 58.300 57.141 1.159 RESID 165 (L): CB 41.050 41.050 41.060 -0.010 RESID 165 (L): H 7.825 7.825 8.083 -0.258 RESID 166 (N): N 120.112 120.112 118.326 1.786 RESID 166 (N): HA 4.583 4.583 4.651 -0.068 RESID 166 (N): C 178.440 178.440 177.201 1.239 RESID 166 (N): CA 56.420 56.420 55.470 0.950 RESID 166 (N): CB 38.420 38.420 39.520 -1.100 RESID 166 (N): H 7.760 7.760 8.052 -0.292 RESID 167 (E): N 121.370 121.370 120.149 1.221 RESID 167 (E): HA 4.103 4.103 4.089 0.014 RESID 167 (E): C 180.332 180.332 178.594 1.738 RESID 167 (E): CA 60.150 60.150 59.136 1.014 RESID 167 (E): CB 31.020 31.020 29.630 1.390 RESID 168 (M): N 118.532 118.532 116.766 1.766 RESID 168 (M): HA 4.015 4.015 4.476 -0.461 RESID 168 (M): C 176.600 176.600 177.648 -1.048 RESID 168 (M): CA 59.300 59.300 58.506 0.794 RESID 168 (M): CB 33.400 33.400 33.336 0.064 RESID 168 (M): H 8.718 8.718 8.393 0.325 RESID 169 (A): N 121.922 121.922 122.881 -0.959 RESID 169 (A): HA 4.174 4.174 4.253 -0.079 RESID 169 (A): C 179.410 179.410 179.766 -0.356 RESID 169 (A): CA 54.400 54.400 54.886 -0.486 RESID 169 (A): CB 18.410 18.410 18.507 -0.097 RESID 169 (A): H 7.448 7.448 7.942 -0.494 RESID 170 (E): N 117.300 117.300 117.436 -0.136 RESID 170 (E): HA 4.095 4.095 4.087 0.008 RESID 170 (E): C 177.470 177.470 178.376 -0.906 RESID 170 (E): CA 57.950 57.950 58.662 -0.712 RESID 170 (E): CB 29.775 29.775 29.371 0.404 RESID 171 (H): N 117.944 117.944 117.842 0.102 RESID 171 (H): HA 4.500 4.500 4.401 0.099 RESID 171 (H): C 175.120 175.120 176.769 -1.649 RESID 171 (H): CA 57.200 57.200 58.321 -1.121 RESID 171 (H): CB 30.600 30.600 30.089 0.511 RESID 171 (H): H 7.788 7.788 7.820 -0.032 RESID 172 (Y): N 120.040 120.040 118.579 1.461 RESID 172 (Y): HA 4.593 4.593 4.462 0.131 RESID 172 (Y): C 174.612 174.612 175.968 -1.356 RESID 172 (Y): CA 57.980 57.980 58.895 -0.915 RESID 172 (Y): CB 38.980 38.980 38.859 0.121 RESID 172 (Y): H 7.820 7.820 8.027 -0.207 N HA C CA CB H RESID 3 (M): 1.644 0.223 -0.745 0.474 -2.594 -0.395 RESID 4 (G): 6.393 ----- -1.755 -0.722 ----- -0.061 RESID 5 (L): 3.028 1.100 1.444 0.343 2.532 0.241 RESID 6 (F): -0.330 0.014 -1.574 -0.986 -0.462 -0.273 RESID 7 (Y): 0.288 0.133 -2.099 -0.891 0.077 -0.161 RESID 8 (G): 1.778 ----- -0.366 -0.350 ----- -1.419 RESID 9 (S): 2.392 0.167 1.677 0.310 1.217 1.380 RESID 10 (S): 13.737 0.092 -0.251 2.071 -0.491 2.607 RESID 11 (T): -0.398 0.688 -1.413 -2.423 -0.689 1.046 RESID 12 (C): -6.956 -0.057 1.090 3.232 0.845 -0.576 RESID 13 (Y): 7.877 -0.099 3.121 4.622 -0.437 3.307 RESID 14 (T): 10.690 -0.007 1.578 1.020 -0.486 3.266 RESID 15 (E): 0.135 -0.253 -1.764 -0.149 1.193 ----- RESID 16 (M): 1.773 -0.100 1.260 0.065 0.105 0.105 RESID 17 (A): 0.036 -0.018 -0.858 0.035 -0.108 -0.466 RESID 18 (A): 0.050 -0.121 -0.202 -0.175 1.021 -0.849 RESID 19 (E): -1.440 -0.255 -1.171 0.247 -0.054 ----- RESID 20 (K): -0.655 0.049 0.259 0.116 0.356 ----- RESID 21 (I): 0.251 -0.290 -0.611 0.139 0.452 -0.543 RESID 22 (R): 0.378 -0.344 -0.974 0.634 -0.338 ----- RESID 23 (D): -0.545 -0.065 -0.349 -0.346 -0.638 ----- RESID 24 (I): 1.789 0.039 0.325 -0.795 0.130 -0.203 RESID 25 (I): 4.202 -0.237 0.057 2.669 -0.784 0.387 RESID 26 (G): 3.791 ----- 1.435 -0.444 ----- 0.250 RESID 27 (P): ----- -0.138 0.101 0.926 0.094 ----- RESID 28 (E): -1.633 0.058 -0.190 -0.620 -0.914 ----- RESID 29 (L): 7.562 -0.016 0.029 0.299 1.035 0.416 RESID 30 (V): -2.365 -0.128 -1.362 -0.777 1.469 -0.597 RESID 31 (T): 2.110 -0.181 -0.350 0.867 -0.287 -0.346 RESID 32 (L): 0.988 0.118 0.198 0.261 1.065 0.086 RESID 33 (H): -0.384 -0.402 -1.556 0.142 0.568 0.426 RESID 34 (N): 0.988 -0.536 2.171 -0.577 -0.684 0.179 RESID 35 (L): 2.567 0.102 -0.105 0.224 1.504 0.549 RESID 36 (K): 4.415 -0.113 -0.981 0.885 0.711 ----- RESID 37 (D): -3.135 -0.010 -0.523 0.207 1.151 ----- RESID 38 (D): -0.037 -0.009 -1.064 -1.511 -0.237 ----- RESID 39 (S): -2.679 -0.135 0.722 -1.216 0.996 -0.255 RESID 40 (P): ----- -0.197 -1.074 -0.147 -0.302 ----- RESID 41 (K): 1.185 -0.087 1.049 -0.958 0.172 ----- RESID 42 (L): 1.830 -0.153 0.065 -0.205 1.435 0.103 RESID 43 (M): 1.984 -0.698 0.926 1.815 0.774 0.140 RESID 44 (E): -6.939 -0.471 -0.826 1.002 -0.393 ----- RESID 45 (Q): -2.643 0.139 -1.851 -1.283 -0.550 0.030 RESID 46 (Y): -0.885 0.337 -1.759 -1.146 3.293 -0.152 RESID 47 (D): 0.348 0.048 0.510 -0.515 0.946 ----- RESID 48 (V): 1.875 0.231 0.157 -1.166 0.216 0.176 RESID 49 (L): 3.264 0.089 -0.977 -0.672 -0.072 0.189 RESID 50 (I): 3.699 0.678 0.632 -1.136 -0.744 0.004 RESID 51 (L): -0.748 0.412 -1.194 -0.866 -2.691 -0.063 RESID 52 (G): -3.673 ----- 2.010 0.182 ----- -0.127 RESID 53 (I): 3.222 0.487 -0.625 0.083 4.187 0.160 RESID 54 (P): ----- 0.448 -1.507 -0.184 -0.510 ----- RESID 55 (T): -6.400 -0.271 -1.589 -0.655 0.271 -1.712 RESID 56 (W): 2.839 -1.814 -2.331 -0.028 1.466 -0.288 RESID 57 (D): -4.463 0.348 -0.811 1.044 0.500 ----- RESID 58 (F): -3.345 -0.245 -0.360 0.983 -2.311 0.222 RESID 59 (G): -0.950 ----- -0.902 0.778 ----- -0.559 RESID 60 (E): 0.799 -0.109 0.095 -0.480 -0.656 ----- RESID 61 (I): 0.430 -0.656 -1.005 0.327 -0.152 -0.210 RESID 62 (Q): 0.512 -0.192 0.082 2.077 -2.583 -3.124 RESID 63 (E): -1.565 -0.152 -0.160 1.561 0.976 ----- RESID 64 (D): -0.052 0.240 2.023 1.747 1.069 ----- RESID 65 (W): -0.468 -0.170 0.345 0.255 -0.090 -0.446 RESID 66 (E): 2.192 -0.038 -0.357 0.561 -0.405 ----- RESID 67 (A): -0.816 0.003 0.307 -0.120 -0.040 -0.348 RESID 68 (V): -4.615 0.340 -0.492 -2.960 0.097 -0.324 RESID 69 (W): 3.540 -0.075 1.481 -0.867 2.106 -0.718 RESID 70 (D): -4.170 0.090 -0.264 -1.415 -1.062 ----- RESID 71 (Q): 0.561 0.096 0.074 -0.856 0.294 0.289 RESID 72 (L): -1.417 -0.099 0.631 0.241 0.031 -0.198 RESID 73 (D): -1.474 -0.258 0.378 1.006 -1.505 ----- RESID 74 (D): -2.352 0.086 -0.537 -0.258 0.110 ----- RESID 75 (L): -0.135 -0.243 1.211 -0.010 0.389 -0.338 RESID 76 (N): 5.967 0.146 0.894 -0.578 -1.283 1.234 RESID 77 (L): 1.701 -0.188 -1.260 -1.459 0.133 0.070 RESID 78 (E): -0.911 -0.484 0.884 1.157 0.260 ----- RESID 79 (G): -0.910 ----- 0.113 0.136 ----- -0.323 RESID 80 (K): 0.535 -0.159 -0.824 0.774 -0.612 ----- RESID 81 (I): 0.224 0.137 -0.686 -1.763 -0.193 -0.384 RESID 82 (V): 1.642 0.174 -1.582 -0.133 -0.040 -0.038 RESID 83 (A): 1.472 0.059 -0.472 -0.260 2.738 0.398 RESID 84 (L): -2.633 -0.059 -0.847 -0.582 1.258 1.300 RESID 85 (Y): -2.841 -0.288 -1.332 0.857 1.695 0.310 RESID 86 (G): 2.423 ----- -1.166 -0.486 ----- 0.302 RESID 87 (L): 5.220 0.227 2.314 0.650 -0.294 -1.234 RESID 88 (G): 1.439 ----- 1.068 1.310 ----- -0.274 RESID 89 (D): 4.249 0.142 -0.028 -0.597 -1.506 ----- RESID 90 (Q): 1.653 -0.710 -2.853 0.712 -0.625 -0.219 RESID 91 (L): -2.216 0.289 1.524 -0.434 -0.430 -1.834 RESID 92 (G): 6.056 ----- 0.371 1.008 ----- 0.545 RESID 93 (Y): -2.648 -0.417 0.246 0.267 -0.670 -0.612 RESID 94 (G): 2.058 ----- 2.288 2.542 ----- -0.350 RESID 95 (E): 2.266 0.074 -1.488 0.027 -1.033 ----- RESID 96 (W): 1.603 0.527 2.374 -0.771 -1.387 0.146 RESID 97 (F): 9.580 1.121 -3.641 -3.515 1.688 -1.903 RESID 98 (L): -8.274 -0.431 1.500 0.393 -0.395 -0.786 RESID 99 (D): 0.218 -0.407 1.234 0.995 -1.196 ----- RESID 100 (A): -3.184 -0.203 -0.825 -0.011 1.224 0.693 RESID 101 (L): -1.775 -0.316 0.155 -0.075 0.857 -1.009 RESID 102 (G): -2.740 ----- -0.620 0.738 ----- -0.447 RESID 103 (M): -1.432 0.066 1.132 -0.041 0.638 0.294 RESID 104 (L): 3.707 0.394 -1.164 0.221 -0.221 -0.298 RESID 105 (H): -0.353 -0.110 0.072 -0.138 -1.117 -0.409 RESID 106 (D): 1.212 -0.071 0.838 0.652 -0.765 ----- RESID 107 (K): 2.055 0.075 -1.307 -0.601 0.140 ----- RESID 108 (L): -2.420 -0.088 0.572 -0.790 0.613 -0.463 RESID 109 (S): 0.996 0.005 -1.177 1.004 -0.297 -0.397 RESID 110 (T): -6.112 0.355 0.507 -2.468 -0.030 -0.673 RESID 111 (K): 0.376 0.143 0.565 0.321 -1.341 ----- RESID 112 (G): -0.180 ----- 2.221 1.490 ----- 0.755 RESID 113 (V): -1.147 0.038 -0.017 -1.198 -0.259 -0.032 RESID 114 (K): 3.841 -0.034 0.319 -0.332 -1.431 ----- RESID 115 (F): 2.906 0.028 1.079 1.455 -0.736 -0.096 RESID 116 (V): 0.096 0.103 -0.475 -0.773 -0.424 0.314 RESID 117 (G): 1.000 ----- 1.475 2.337 ----- 1.192 RESID 118 (Y): 0.077 0.299 1.530 -3.210 -3.157 1.021 RESID 119 (W): 3.472 0.855 -0.679 -0.627 2.727 -0.339 RESID 120 (P): ----- 0.058 ----- 0.757 -0.009 ----- RESID 121 (T): -4.955 0.630 1.126 -1.414 1.674 -1.092 RESID 122 (E): 2.037 0.196 -0.003 0.627 -0.117 ----- RESID 123 (G): 1.977 ----- -0.574 -0.389 ----- 0.341 RESID 124 (Y): -1.465 0.632 0.228 -2.209 0.618 0.105 RESID 125 (E): 3.888 0.081 -2.327 -0.439 -0.740 ----- RESID 126 (F): 1.279 0.300 -1.437 -1.646 0.790 -0.353 RESID 127 (T): -7.619 1.060 1.570 -1.723 2.428 0.353 RESID 128 (S): 2.006 0.029 2.262 -1.504 2.050 -0.703 RESID 129 (P): ----- 0.114 ----- -1.594 -0.006 ----- RESID 130 (K): 1.954 -0.142 ----- 3.329 -0.418 ----- RESID 131 (P): ----- -0.074 -1.248 2.256 0.902 ----- RESID 132 (V): -3.076 0.260 0.310 -0.318 -0.926 -0.953 RESID 133 (I): 2.983 -0.196 0.195 1.375 1.996 0.002 RESID 134 (A): -1.275 0.075 1.096 -1.505 -0.377 0.038 RESID 135 (D): -5.306 -0.413 -0.260 1.853 -1.544 ----- RESID 136 (G): -3.770 ----- -0.012 -0.301 ----- -0.741 RESID 137 (Q): 1.017 -0.377 0.946 1.840 0.008 -0.017 RESID 138 (L): 1.975 -0.018 0.698 0.385 1.551 0.142 RESID 139 (F): -0.267 0.308 0.930 -1.010 3.755 1.101 RESID 140 (V): -6.438 -0.340 -2.728 -1.434 -0.951 -0.631 RESID 141 (G): 1.975 ----- -1.133 1.337 ----- -0.168 RESID 142 (L): -2.060 -1.085 -1.500 0.991 -4.630 0.156 RESID 143 (A): -2.139 -0.351 -0.006 -0.770 3.687 -2.954 RESID 144 (L): 0.930 -0.313 -1.082 0.016 -0.423 0.445 RESID 145 (D): -0.013 0.364 0.399 -0.541 -1.036 ----- RESID 146 (E): 0.955 -0.158 0.940 0.252 1.338 ----- RESID 147 (T): 5.103 -0.477 1.073 3.139 -0.533 -0.216 RESID 148 (N): -3.072 0.142 0.915 -1.104 2.200 0.296 RESID 149 (Q): -2.421 0.608 1.444 -2.230 0.651 -0.989 RESID 150 (Y): 2.473 0.385 1.409 0.425 -0.263 -0.800 RESID 151 (D): 1.305 -0.115 -0.851 -0.574 -2.258 ----- RESID 152 (L): 5.127 -0.012 0.171 -1.047 -0.501 -0.122 RESID 153 (S): -2.441 -0.051 -1.212 0.814 0.369 -1.128 RESID 154 (D): 1.436 -0.026 0.917 1.564 -1.366 ----- RESID 155 (E): 2.193 0.107 0.365 0.286 -0.038 ----- RESID 156 (R): 2.786 -0.128 -1.683 2.246 0.647 ----- RESID 157 (I): -3.545 -0.348 1.093 0.653 1.118 1.233 RESID 158 (Q): 1.128 -0.043 -0.111 1.643 0.433 0.327 RESID 159 (S): -0.589 0.056 0.752 0.313 0.650 0.004 RESID 160 (W): 1.782 0.644 0.697 1.161 0.264 1.025 RESID 161 (C): -1.022 0.131 -0.564 1.223 0.997 -0.063 RESID 162 (E): -2.143 -0.182 1.101 0.765 0.265 ----- RESID 163 (Q): 2.938 0.060 1.539 1.699 0.209 0.668 RESID 164 (I): -3.879 0.163 1.386 2.241 0.098 0.998 RESID 165 (L): 6.872 -0.061 2.827 1.159 -0.010 -0.258 RESID 166 (N): 1.786 -0.068 1.239 0.950 -1.100 -0.292 RESID 167 (E): 1.221 0.014 1.738 1.014 1.390 ----- RESID 168 (M): 1.766 -0.461 -1.048 0.794 0.064 0.325 RESID 169 (A): -0.959 -0.079 -0.356 -0.486 -0.097 -0.494 RESID 170 (E): -0.136 0.008 -0.906 -0.712 0.404 ----- RESID 171 (H): 0.102 0.099 -1.649 -1.121 0.511 -0.032 RESID 172 (Y): 1.461 0.131 -1.356 -0.915 0.121 -0.207 DATA CS_STAT_INFO N RMS: 3.318 ppm Count: 165 Average Difference: -0.456 +/- 3.296 ppm DATA CS_STAT_INFO HA RMS: 0.445 ppm Count: 186 Average Difference: -0.015 +/- 0.446 ppm DATA CS_STAT_INFO C RMS: 1.210 ppm Count: 168 Average Difference: 0.007 +/- 1.214 ppm DATA CS_STAT_INFO CA RMS: 1.251 ppm Count: 171 Average Difference: -0.094 +/- 1.251 ppm DATA CS_STAT_INFO CB RMS: 1.265 ppm Count: 155 Average Difference: -0.127 +/- 1.263 ppm DATA CS_STAT_INFO HN RMS: 0.873 ppm Count: 123 Average Difference: 0.054 +/- 0.875 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (N): N 123.320 123.320 119.620 3.700 RESID 2 (N): HA 5.208 5.208 5.122 0.086 RESID 2 (N): C 174.590 174.590 174.481 0.109 RESID 2 (N): CA 53.000 53.000 52.811 0.189 RESID 2 (N): CB 39.970 39.970 40.312 -0.342 RESID 2 (N): H 9.428 9.428 8.701 0.727 RESID 3 (M): N 120.920 120.920 118.847 2.073 RESID 3 (M): HA 5.530 5.530 5.309 0.221 RESID 3 (M): C 174.400 174.400 174.897 -0.497 RESID 3 (M): CA 54.643 54.643 54.278 0.365 RESID 3 (M): CB 34.637 34.637 37.687 -3.050 RESID 3 (M): H 8.751 8.751 9.144 -0.393 RESID 4 (G): N 115.542 115.542 109.057 6.485 RESID 4 (G): C 170.413 170.413 172.162 -1.749 RESID 4 (G): CA 43.102 43.102 43.751 -0.649 RESID 4 (G): H 8.927 8.927 8.848 0.079 RESID 5 (L): N 131.030 131.030 128.321 2.709 RESID 5 (L): HA 6.402 6.402 5.085 1.317 RESID 5 (L): C 175.952 175.952 174.630 1.322 RESID 5 (L): CA 53.450 53.450 52.370 1.081 RESID 5 (L): CB 44.592 44.592 41.087 3.505 RESID 5 (L): H 8.928 8.928 8.616 0.312 RESID 6 (F): N 125.790 125.790 126.370 -0.580 RESID 6 (F): HA 5.740 5.740 5.684 0.056 RESID 6 (F): C 174.300 174.300 176.099 -1.799 RESID 6 (F): CA 55.320 55.320 56.920 -1.600 RESID 6 (F): CB 41.230 41.230 40.981 0.249 RESID 6 (F): H 9.237 9.237 9.247 -0.010 RESID 7 (Y): N 117.289 117.289 116.664 0.625 RESID 7 (Y): HA 5.965 5.965 5.845 0.120 RESID 7 (Y): C 171.262 171.262 173.477 -2.215 RESID 7 (Y): CA 55.400 55.400 56.467 -1.067 RESID 7 (Y): CB 41.240 41.240 40.785 0.455 RESID 7 (Y): H 8.125 8.125 8.404 -0.279 RESID 8 (G): N 107.420 107.420 106.456 0.964 RESID 8 (G): C 172.000 172.000 172.511 -0.511 RESID 8 (G): CA 43.944 43.944 44.345 -0.401 RESID 8 (G): H 7.031 7.031 8.413 -1.382 RESID 9 (S): N 118.150 118.150 117.461 0.689 RESID 9 (S): HA 5.200 5.200 5.087 0.113 RESID 9 (S): C 175.000 175.000 173.344 1.656 RESID 9 (S): CA 57.570 57.570 57.940 -0.370 RESID 9 (S): CB 66.700 66.700 65.891 0.809 RESID 9 (S): H 9.604 9.604 8.063 1.541 RESID 10 (S): N 131.193 131.193 118.849 12.344 RESID 10 (S): HA 4.775 4.775 4.843 -0.068 RESID 10 (S): C 175.730 175.730 176.066 -0.336 RESID 10 (S): CA 61.750 61.750 58.829 2.921 RESID 10 (S): CB 64.400 64.400 63.788 0.612 RESID 10 (S): H 11.636 11.636 9.018 2.618 RESID 11 (T): N 115.848 115.848 115.863 -0.015 RESID 11 (T): HA 4.770 4.770 4.396 0.374 RESID 11 (T): C 173.700 173.700 174.942 -1.242 RESID 11 (T): CA 60.700 60.700 64.226 -3.526 RESID 11 (T): CB 67.430 67.430 69.635 -2.205 RESID 11 (T): H 9.550 9.550 8.739 0.811 RESID 12 (C): N 109.780 109.780 113.680 -3.900 RESID 12 (C): HA 4.070 4.070 4.611 -0.541 RESID 12 (C): C 176.220 176.220 174.914 1.306 RESID 12 (C): CA 63.600 63.600 59.026 4.574 RESID 12 (C): CB 26.400 26.400 27.861 -1.461 RESID 12 (C): H 7.437 7.437 8.017 -0.580 RESID 13 (Y): N 127.830 127.830 123.942 3.888 RESID 13 (Y): HA 4.103 4.103 4.267 -0.164 RESID 13 (Y): C 180.880 180.880 177.511 3.369 RESID 13 (Y): CA 65.100 65.100 62.673 2.427 RESID 13 (Y): CB 36.835 36.835 37.466 -0.631 RESID 13 (Y): H 10.886 10.886 7.215 3.671 RESID 14 (T): N 124.428 124.428 113.813 10.615 RESID 14 (T): HA 4.160 4.160 4.173 -0.013 RESID 14 (T): C 177.760 177.760 176.115 1.645 RESID 14 (T): CA 67.823 67.823 66.688 1.135 RESID 14 (T): CB 68.040 68.040 68.175 -0.135 RESID 14 (T): H 11.405 11.405 8.610 2.795 RESID 15 (E): N 123.050 123.050 123.038 0.012 RESID 15 (E): HA 2.890 2.890 3.372 -0.481 RESID 15 (E): C 176.392 176.392 178.252 -1.860 RESID 15 (E): CA 59.200 59.200 59.472 -0.272 RESID 15 (E): CB 30.450 30.450 29.336 1.114 RESID 16 (M): N 120.173 120.173 118.452 1.721 RESID 16 (M): HA 4.050 4.050 4.126 -0.076 RESID 16 (M): C 179.940 179.940 178.644 1.296 RESID 16 (M): CA 59.240 59.240 59.247 -0.007 RESID 16 (M): CB 32.970 32.970 32.849 0.121 RESID 16 (M): H 8.469 8.469 8.514 -0.045 RESID 17 (A): N 121.930 121.930 121.778 0.152 RESID 17 (A): HA 3.836 3.836 3.845 -0.009 RESID 17 (A): C 177.900 177.900 178.749 -0.849 RESID 17 (A): CA 55.200 55.200 55.170 0.030 RESID 17 (A): CB 18.000 18.000 18.087 -0.087 RESID 17 (A): H 7.880 7.880 8.125 -0.245 RESID 18 (A): N 121.477 121.477 121.258 0.219 RESID 18 (A): HA 3.737 3.737 3.761 -0.024 RESID 18 (A): C 179.380 179.380 179.373 0.007 RESID 18 (A): CA 55.000 55.000 55.155 -0.155 RESID 18 (A): CB 18.830 18.830 17.773 1.057 RESID 18 (A): H 7.374 7.374 8.167 -0.793 RESID 19 (E): N 116.650 116.650 118.135 -1.485 RESID 19 (E): HA 3.616 3.616 3.831 -0.215 RESID 19 (E): C 178.479 178.479 179.295 -0.816 RESID 19 (E): CA 59.730 59.730 59.486 0.243 RESID 19 (E): CB 29.300 29.300 29.378 -0.078 RESID 20 (K): N 119.470 119.470 119.859 -0.389 RESID 20 (K): HA 4.050 4.050 4.012 0.038 RESID 20 (K): C 179.116 179.116 179.048 0.068 RESID 20 (K): CA 59.830 59.830 59.460 0.370 RESID 20 (K): CB 32.850 32.850 32.440 0.410 RESID 21 (I): N 121.030 121.030 120.684 0.346 RESID 21 (I): HA 3.390 3.390 3.673 -0.283 RESID 21 (I): C 177.580 177.580 178.188 -0.608 RESID 21 (I): CA 65.820 65.820 65.750 0.070 RESID 21 (I): CB 38.348 38.348 37.878 0.470 RESID 21 (I): H 8.100 8.100 8.602 -0.502 RESID 22 (R): N 119.720 119.720 119.485 0.235 RESID 22 (R): HA 3.555 3.555 3.837 -0.282 RESID 22 (R): C 177.320 177.320 178.146 -0.826 RESID 22 (R): CA 59.720 59.720 59.724 -0.003 RESID 22 (R): CB 28.932 28.932 29.692 -0.760 RESID 23 (D): N 118.730 118.730 119.236 -0.506 RESID 23 (D): HA 4.363 4.363 4.411 -0.048 RESID 23 (D): C 178.330 178.330 178.782 -0.452 RESID 23 (D): CA 56.950 56.950 57.336 -0.386 RESID 23 (D): CB 40.240 40.240 40.855 -0.615 RESID 24 (I): N 121.090 121.090 119.540 1.550 RESID 24 (I): HA 3.796 3.796 3.780 0.016 RESID 24 (I): C 178.250 178.250 177.942 0.308 RESID 24 (I): CA 64.150 64.150 64.835 -0.685 RESID 24 (I): CB 38.480 38.480 38.256 0.224 RESID 24 (I): H 7.910 7.910 8.282 -0.372 RESID 25 (I): N 121.406 121.406 117.323 4.083 RESID 25 (I): HA 3.646 3.646 3.868 -0.222 RESID 25 (I): C 176.800 176.800 176.771 0.029 RESID 25 (I): CA 65.700 65.700 63.041 2.659 RESID 25 (I): CB 38.190 38.190 38.930 -0.740 RESID 25 (I): H 8.476 8.476 8.135 0.341 RESID 26 (G): N 108.900 108.900 105.097 3.803 RESID 26 (G): C 173.710 173.710 172.257 1.453 RESID 26 (G): CA 44.330 44.330 44.708 -0.378 RESID 26 (G): H 8.016 8.016 7.787 0.229 RESID 27 (P): HA 4.338 4.338 4.704 -0.366 RESID 27 (P): C 177.200 177.200 177.163 0.037 RESID 27 (P): CA 64.686 64.686 63.539 1.147 RESID 27 (P): CB 32.200 32.200 32.039 0.161 RESID 28 (E): N 116.295 116.295 118.211 -1.916 RESID 28 (E): HA 4.270 4.270 4.196 0.074 RESID 28 (E): C 176.980 176.980 177.175 -0.195 RESID 28 (E): CA 57.740 57.740 58.472 -0.732 RESID 28 (E): CB 28.670 28.670 29.539 -0.869 RESID 29 (L): N 120.250 120.250 112.521 7.729 RESID 29 (L): HA 4.636 4.636 4.660 -0.024 RESID 29 (L): C 175.770 175.770 175.791 -0.021 RESID 29 (L): CA 55.800 55.800 55.548 0.252 RESID 29 (L): CB 45.100 45.100 44.060 1.040 RESID 29 (L): H 7.940 7.940 7.577 0.363 RESID 30 (V): N 118.693 118.693 120.891 -2.198 RESID 30 (V): HA 4.648 4.648 4.775 -0.127 RESID 30 (V): C 174.347 174.347 175.765 -1.418 RESID 30 (V): CA 60.868 60.868 61.457 -0.589 RESID 30 (V): CB 34.580 34.580 32.934 1.646 RESID 30 (V): H 7.434 7.434 8.017 -0.583 RESID 31 (T): N 123.800 123.800 122.126 1.674 RESID 31 (T): HA 4.362 4.362 4.577 -0.215 RESID 31 (T): C 172.964 172.964 173.327 -0.363 RESID 31 (T): CA 61.720 61.720 60.858 0.862 RESID 31 (T): CB 70.485 70.485 70.814 -0.329 RESID 31 (T): H 7.844 7.844 8.202 -0.358 RESID 32 (L): N 127.800 127.800 127.308 0.492 RESID 32 (L): HA 4.684 4.684 4.543 0.141 RESID 32 (L): C 176.600 176.600 176.518 0.082 RESID 32 (L): CA 55.155 55.155 55.131 0.024 RESID 32 (L): CB 43.850 43.850 42.717 1.133 RESID 32 (L): H 8.660 8.660 8.596 0.064 RESID 33 (H): N 119.670 119.670 120.049 -0.379 RESID 33 (H): HA 4.400 4.400 4.817 -0.417 RESID 33 (H): C 171.667 171.667 173.161 -1.494 RESID 33 (H): CA 55.200 55.200 55.203 -0.003 RESID 33 (H): CB 32.200 32.200 31.883 0.317 RESID 33 (H): H 9.060 9.060 8.799 0.261 RESID 34 (N): N 124.068 124.068 122.822 1.246 RESID 34 (N): HA 3.434 3.434 4.013 -0.579 RESID 34 (N): C 178.000 178.000 176.035 1.965 RESID 34 (N): CA 51.429 51.429 51.580 -0.151 RESID 34 (N): CB 38.560 38.560 39.072 -0.512 RESID 34 (N): H 8.780 8.780 8.535 0.245 RESID 35 (L): N 129.040 129.040 126.419 2.621 RESID 35 (L): HA 4.315 4.315 4.199 0.116 RESID 35 (L): C 177.700 177.700 177.913 -0.213 RESID 35 (L): CA 56.480 56.480 56.404 0.076 RESID 35 (L): CB 42.300 42.300 40.880 1.420 RESID 35 (L): H 8.821 8.821 8.586 0.235 RESID 36 (K): N 121.043 121.043 116.717 4.326 RESID 36 (K): HA 3.880 3.880 3.990 -0.110 RESID 36 (K): C 176.230 176.230 177.366 -1.136 RESID 36 (K): CA 59.420 59.420 58.531 0.889 RESID 36 (K): CB 33.270 33.270 32.477 0.793 RESID 37 (D): N 114.965 114.965 117.603 -2.638 RESID 37 (D): HA 4.777 4.777 4.798 -0.021 RESID 37 (D): C 175.440 175.440 175.866 -0.426 RESID 37 (D): CA 54.711 54.711 54.389 0.322 RESID 37 (D): CB 44.700 44.700 43.539 1.161 RESID 38 (D): N 121.650 121.650 121.630 0.020 RESID 38 (D): HA 4.870 4.870 4.916 -0.046 RESID 38 (D): C 174.852 174.852 176.018 -1.166 RESID 38 (D): CA 53.080 53.080 54.313 -1.233 RESID 38 (D): CB 42.110 42.110 42.545 -0.435 RESID 39 (S): N 115.207 115.207 117.283 -2.076 RESID 39 (S): HA 4.585 4.585 4.667 -0.082 RESID 39 (S): C 175.040 175.040 174.284 0.756 RESID 39 (S): CA 54.960 54.960 56.473 -1.513 RESID 39 (S): CB 64.720 64.720 63.461 1.260 RESID 39 (S): H 8.351 8.351 8.602 -0.251 RESID 40 (P): HA 4.005 4.005 4.220 -0.215 RESID 40 (P): C 176.730 176.730 177.826 -1.096 RESID 40 (P): CA 63.900 63.900 64.121 -0.221 RESID 40 (P): CB 31.400 31.400 31.895 -0.495 RESID 41 (K): N 121.150 121.150 119.647 1.503 RESID 41 (K): HA 3.912 3.912 4.032 -0.120 RESID 41 (K): C 179.600 179.600 178.575 1.025 RESID 41 (K): CA 58.200 58.200 59.430 -1.230 RESID 41 (K): CB 32.000 32.000 31.549 0.451 RESID 42 (L): N 118.103 118.103 116.261 1.842 RESID 42 (L): HA 4.037 4.037 4.171 -0.134 RESID 42 (L): C 178.760 178.760 178.813 -0.053 RESID 42 (L): CA 57.180 57.180 57.221 -0.041 RESID 42 (L): CB 41.973 41.973 40.804 1.169 RESID 42 (L): H 7.600 7.600 7.680 -0.080 RESID 43 (M): N 118.917 118.917 116.866 2.051 RESID 43 (M): HA 3.750 3.750 4.440 -0.690 RESID 43 (M): C 177.680 177.680 176.864 0.816 RESID 43 (M): CA 59.730 59.730 58.059 1.671 RESID 43 (M): CB 32.700 32.700 31.835 0.865 RESID 43 (M): H 8.202 8.202 8.049 0.153 RESID 44 (E): N 110.924 110.924 117.521 -6.597 RESID 44 (E): HA 3.740 3.740 4.293 -0.553 RESID 44 (E): C 178.130 178.130 178.986 -0.856 RESID 44 (E): CA 59.400 59.400 58.073 1.327 RESID 44 (E): CB 29.550 29.550 29.997 -0.447 RESID 45 (Q): N 115.756 115.756 118.701 -2.945 RESID 45 (Q): HA 4.183 4.183 4.049 0.134 RESID 45 (Q): C 175.414 175.414 177.260 -1.846 RESID 45 (Q): CA 56.180 56.180 57.637 -1.457 RESID 45 (Q): CB 28.600 28.600 29.133 -0.533 RESID 45 (Q): H 7.516 7.516 7.516 -0.000 RESID 46 (Y): N 117.860 117.860 118.744 -0.884 RESID 46 (Y): HA 4.663 4.663 4.333 0.330 RESID 46 (Y): C 175.500 175.500 177.177 -1.677 RESID 46 (Y): CA 58.486 58.486 59.678 -1.192 RESID 46 (Y): CB 41.470 41.470 38.253 3.217 RESID 46 (Y): H 6.996 6.996 7.269 -0.273 RESID 47 (D): N 121.683 121.683 121.320 0.363 RESID 47 (D): HA 4.700 4.700 4.652 0.048 RESID 47 (D): C 175.610 175.610 175.385 0.225 RESID 47 (D): CA 56.700 56.700 57.439 -0.739 RESID 47 (D): CB 43.000 43.000 41.997 1.003 RESID 48 (V): N 118.628 118.628 116.431 2.197 RESID 48 (V): HA 5.034 5.034 4.816 0.218 RESID 48 (V): C 174.190 174.190 173.870 0.320 RESID 48 (V): CA 60.190 60.190 61.107 -0.917 RESID 48 (V): CB 36.100 36.100 35.801 0.299 RESID 48 (V): H 7.628 7.628 7.404 0.224 RESID 49 (L): N 128.190 128.190 124.586 3.604 RESID 49 (L): HA 5.603 5.603 5.435 0.168 RESID 49 (L): C 174.880 174.880 175.718 -0.838 RESID 49 (L): CA 52.240 52.240 52.577 -0.337 RESID 49 (L): CB 45.340 45.340 45.624 -0.284 RESID 49 (L): H 9.407 9.407 9.153 0.254 RESID 50 (I): N 124.550 124.550 120.534 4.016 RESID 50 (I): HA 5.700 5.700 4.941 0.759 RESID 50 (I): C 175.300 175.300 174.613 0.687 RESID 50 (I): CA 59.864 59.864 61.068 -1.204 RESID 50 (I): CB 40.250 40.250 40.895 -0.645 RESID 50 (I): H 9.238 9.238 9.165 0.073 RESID 51 (L): N 127.460 127.460 128.317 -0.857 RESID 51 (L): HA 6.185 6.185 5.811 0.374 RESID 51 (L): C 174.544 174.544 175.851 -1.307 RESID 51 (L): CA 52.820 52.820 53.621 -0.801 RESID 51 (L): CB 43.637 43.637 46.123 -2.486 RESID 51 (L): H 9.228 9.228 9.306 -0.078 RESID 52 (G): N 107.760 107.760 111.449 -3.689 RESID 52 (G): C 174.710 174.710 172.482 2.228 RESID 52 (G): CA 43.870 43.870 43.917 -0.047 RESID 52 (G): H 8.860 8.860 8.778 0.082 RESID 53 (I): N 123.890 123.890 120.070 3.820 RESID 53 (I): HA 5.270 5.270 4.827 0.443 RESID 53 (I): C 172.630 172.630 173.135 -0.505 RESID 53 (I): CA 56.680 56.680 56.661 0.019 RESID 53 (I): CB 44.160 44.160 40.259 3.901 RESID 53 (I): H 8.458 8.458 8.078 0.380 RESID 54 (P): HA 5.388 5.388 4.660 0.728 RESID 54 (P): C 175.000 175.000 176.241 -1.241 RESID 54 (P): CA 61.600 61.600 61.845 -0.245 RESID 54 (P): CB 32.300 32.300 32.733 -0.433 RESID 55 (T): N 112.754 112.754 119.816 -7.062 RESID 55 (T): HA 4.452 4.452 4.676 -0.224 RESID 55 (T): C 172.480 172.480 174.202 -1.722 RESID 55 (T): CA 62.350 62.350 63.904 -1.554 RESID 55 (T): CB 70.230 70.230 69.726 0.504 RESID 55 (T): H 6.523 6.523 7.944 -1.421 RESID 56 (W): N 130.044 130.044 127.334 2.710 RESID 56 (W): HA 2.715 2.715 4.670 -1.955 RESID 56 (W): C 172.890 172.890 175.310 -2.420 RESID 56 (W): CA 56.650 56.650 56.569 0.081 RESID 56 (W): CB 33.000 33.000 31.916 1.085 RESID 56 (W): H 8.450 8.450 8.932 -0.482 RESID 57 (D): N 115.275 115.275 120.401 -5.126 RESID 57 (D): HA 4.352 4.352 4.046 0.306 RESID 57 (D): C 173.660 173.660 174.925 -1.265 RESID 57 (D): CA 56.230 56.230 55.019 1.211 RESID 57 (D): CB 40.170 40.170 39.814 0.356 RESID 58 (F): N 112.840 112.840 116.273 -3.433 RESID 58 (F): HA 3.324 3.324 3.704 -0.380 RESID 58 (F): C 175.730 175.730 176.128 -0.398 RESID 58 (F): CA 58.823 58.823 57.918 0.905 RESID 58 (F): CB 34.754 34.754 37.091 -2.337 RESID 58 (F): H 7.640 7.640 7.537 0.103 RESID 59 (G): N 104.940 104.940 104.931 0.009 RESID 59 (G): C 173.750 173.750 174.966 -1.216 RESID 59 (G): CA 46.290 46.290 45.422 0.868 RESID 59 (G): H 8.024 8.024 8.639 -0.615 RESID 60 (E): N 120.045 120.045 119.742 0.303 RESID 60 (E): HA 4.413 4.413 4.411 0.002 RESID 60 (E): C 176.050 176.050 176.094 -0.044 RESID 60 (E): CA 54.620 54.620 56.042 -1.422 RESID 60 (E): CB 30.610 30.610 30.933 -0.323 RESID 61 (I): N 120.790 120.790 121.502 -0.712 RESID 61 (I): HA 3.467 3.467 4.119 -0.652 RESID 61 (I): C 175.130 175.130 176.190 -1.060 RESID 61 (I): CA 61.547 61.547 61.366 0.181 RESID 61 (I): CB 38.850 38.850 38.845 0.005 RESID 61 (I): H 8.200 8.200 8.427 -0.227 RESID 62 (Q): N 124.520 124.520 124.840 -0.320 RESID 62 (Q): HA 3.956 3.956 4.110 -0.154 RESID 62 (Q): C 177.160 177.160 177.065 0.095 RESID 62 (Q): CA 57.610 57.610 55.752 1.858 RESID 62 (Q): CB 27.650 27.650 30.282 -2.632 RESID 62 (Q): H 5.667 5.667 8.805 -3.138 RESID 63 (E): N 124.570 124.570 126.689 -2.119 RESID 63 (E): HA 3.986 3.986 4.062 -0.076 RESID 63 (E): C 177.300 177.300 176.953 0.347 RESID 63 (E): CA 60.720 60.720 59.412 1.308 RESID 63 (E): CB 30.120 30.120 28.893 1.227 RESID 64 (D): N 119.060 119.060 117.523 1.537 RESID 64 (D): HA 4.620 4.620 4.412 0.208 RESID 64 (D): C 179.180 179.180 177.087 2.093 RESID 64 (D): CA 57.950 57.950 56.007 1.944 RESID 64 (D): CB 40.950 40.950 39.718 1.232 RESID 65 (W): N 121.070 121.070 120.742 0.328 RESID 65 (W): HA 4.340 4.340 4.611 -0.271 RESID 65 (W): C 178.970 178.970 178.289 0.681 RESID 65 (W): CA 60.820 60.820 60.496 0.324 RESID 65 (W): CB 30.400 30.400 31.091 -0.691 RESID 65 (W): H 7.350 7.350 7.775 -0.425 RESID 66 (E): N 120.900 120.900 119.308 1.592 RESID 66 (E): HA 3.840 3.840 3.888 -0.048 RESID 66 (E): C 178.750 178.750 179.112 -0.362 RESID 66 (E): CA 60.000 60.000 59.574 0.426 RESID 66 (E): CB 28.860 28.860 29.295 -0.435 RESID 67 (A): N 119.130 119.130 119.887 -0.757 RESID 67 (A): HA 4.253 4.253 4.236 0.017 RESID 67 (A): C 179.410 179.410 179.174 0.236 RESID 67 (A): CA 54.580 54.580 54.802 -0.222 RESID 67 (A): CB 18.810 18.810 18.930 -0.120 RESID 67 (A): H 7.640 7.640 8.098 -0.458 RESID 68 (V): N 106.845 106.845 111.780 -4.935 RESID 68 (V): HA 4.810 4.810 4.481 0.329 RESID 68 (V): C 176.750 176.750 176.906 -0.156 RESID 68 (V): CA 59.610 59.610 62.663 -3.053 RESID 68 (V): CB 32.620 32.620 32.462 0.158 RESID 68 (V): H 7.219 7.219 7.538 -0.319 RESID 69 (W): N 127.630 127.630 123.852 3.778 RESID 69 (W): HA 4.238 4.238 4.321 -0.083 RESID 69 (W): C 178.670 178.670 177.283 1.387 RESID 69 (W): CA 61.220 61.220 62.151 -0.931 RESID 69 (W): CB 31.630 31.630 29.491 2.139 RESID 69 (W): H 7.832 7.832 8.608 -0.776 RESID 70 (D): N 114.544 114.544 118.363 -3.819 RESID 70 (D): HA 4.522 4.522 4.467 0.055 RESID 70 (D): C 178.670 178.670 178.988 -0.318 RESID 70 (D): CA 56.000 56.000 57.302 -1.302 RESID 70 (D): CB 39.850 39.850 40.987 -1.137 RESID 71 (Q): N 120.040 120.040 119.529 0.511 RESID 71 (Q): HA 4.184 4.184 4.123 0.061 RESID 71 (Q): C 178.910 178.910 178.800 0.110 RESID 71 (Q): CA 57.610 57.610 58.335 -0.725 RESID 71 (Q): CB 29.100 29.100 28.841 0.259 RESID 71 (Q): H 7.995 7.995 7.670 0.325 RESID 72 (L): N 117.400 117.400 119.725 -2.325 RESID 72 (L): HA 3.813 3.813 3.928 -0.115 RESID 72 (L): C 178.650 178.650 178.111 0.539 RESID 72 (L): CA 57.200 57.200 57.371 -0.171 RESID 72 (L): CB 41.410 41.410 41.224 0.186 RESID 72 (L): H 7.450 7.450 8.024 -0.574 RESID 73 (D): N 115.750 115.750 118.434 -2.684 RESID 73 (D): HA 4.168 4.168 4.374 -0.206 RESID 73 (D): C 177.560 177.560 177.483 0.077 RESID 73 (D): CA 57.400 57.400 56.738 0.662 RESID 73 (D): CB 40.100 40.100 41.170 -1.070 RESID 74 (D): N 117.223 117.223 119.660 -2.437 RESID 74 (D): HA 4.703 4.703 4.547 0.156 RESID 74 (D): C 176.388 176.388 177.126 -0.738 RESID 74 (D): CA 54.500 54.500 55.284 -0.784 RESID 74 (D): CB 41.700 41.700 41.514 0.186 RESID 75 (L): N 118.316 118.316 119.447 -1.131 RESID 75 (L): HA 4.285 4.285 4.352 -0.067 RESID 75 (L): C 176.820 176.820 175.757 1.063 RESID 75 (L): CA 54.400 54.400 54.526 -0.126 RESID 75 (L): CB 43.280 43.280 42.329 0.951 RESID 75 (L): H 6.960 6.960 7.363 -0.403 RESID 76 (N): N 123.045 123.045 118.604 4.441 RESID 76 (N): HA 4.890 4.890 4.993 -0.103 RESID 76 (N): C 174.950 174.950 174.879 0.071 RESID 76 (N): CA 52.050 52.050 52.680 -0.630 RESID 76 (N): CB 37.500 37.500 38.877 -1.377 RESID 76 (N): H 9.890 9.890 8.798 1.092 RESID 77 (L): N 123.494 123.494 123.335 0.159 RESID 77 (L): HA 4.370 4.370 4.566 -0.196 RESID 77 (L): C 175.040 175.040 176.081 -1.041 RESID 77 (L): CA 52.250 52.250 53.509 -1.259 RESID 77 (L): CB 42.900 42.900 42.655 0.245 RESID 77 (L): H 8.730 8.730 8.038 0.692 RESID 78 (E): N 120.870 120.870 121.527 -0.657 RESID 78 (E): HA 3.900 3.900 4.447 -0.547 RESID 78 (E): C 178.660 178.660 177.802 0.858 RESID 78 (E): CA 58.760 58.760 57.217 1.543 RESID 78 (E): CB 29.400 29.400 28.267 1.133 RESID 79 (G): N 113.240 113.240 113.830 -0.590 RESID 79 (G): C 174.460 174.460 174.270 0.190 RESID 79 (G): CA 45.430 45.430 45.168 0.262 RESID 79 (G): H 8.474 8.474 8.702 -0.228 RESID 80 (K): N 120.295 120.295 119.885 0.410 RESID 80 (K): HA 4.358 4.358 4.473 -0.115 RESID 80 (K): C 175.360 175.360 176.018 -0.658 RESID 80 (K): CA 56.970 56.970 56.004 0.966 RESID 80 (K): CB 33.200 33.200 34.009 -0.809 RESID 81 (I): N 122.400 122.400 121.421 0.979 RESID 81 (I): HA 4.793 4.793 4.671 0.122 RESID 81 (I): C 174.760 174.760 175.459 -0.699 RESID 81 (I): CA 59.830 59.830 61.462 -1.632 RESID 81 (I): CB 38.700 38.700 38.985 -0.285 RESID 81 (I): H 7.400 7.400 7.769 -0.369 RESID 82 (V): N 127.840 127.840 126.022 1.818 RESID 82 (V): HA 5.262 5.262 4.982 0.280 RESID 82 (V): C 172.724 172.724 174.344 -1.620 RESID 82 (V): CA 60.410 60.410 60.653 -0.243 RESID 82 (V): CB 35.400 35.400 35.413 -0.013 RESID 82 (V): H 8.790 8.790 8.723 0.067 RESID 83 (A): N 131.347 131.347 129.965 1.382 RESID 83 (A): HA 5.382 5.382 5.344 0.038 RESID 83 (A): C 175.750 175.750 176.379 -0.629 RESID 83 (A): CA 49.870 49.870 50.090 -0.221 RESID 83 (A): CB 23.450 23.450 20.770 2.680 RESID 83 (A): H 9.300 9.300 8.829 0.471 RESID 84 (L): N 124.200 124.200 126.610 -2.410 RESID 84 (L): HA 5.520 5.520 5.715 -0.195 RESID 84 (L): C 175.760 175.760 176.837 -1.077 RESID 84 (L): CA 53.500 53.500 53.868 -0.368 RESID 84 (L): CB 44.900 44.900 43.440 1.460 RESID 84 (L): H 10.287 10.287 8.987 1.300 RESID 85 (Y): N 115.912 115.912 118.902 -2.990 RESID 85 (Y): HA 4.960 4.960 5.360 -0.400 RESID 85 (Y): C 172.372 172.372 173.766 -1.394 RESID 85 (Y): CA 56.100 56.100 55.262 0.838 RESID 85 (Y): CB 43.030 43.030 41.489 1.541 RESID 85 (Y): H 9.257 9.257 8.830 0.427 RESID 86 (G): N 107.800 107.800 105.660 2.140 RESID 86 (G): C 170.330 170.330 171.467 -1.137 RESID 86 (G): CA 44.370 44.370 44.942 -0.572 RESID 86 (G): H 9.027 9.027 8.619 0.408 RESID 87 (L): N 123.458 123.458 118.360 5.098 RESID 87 (L): HA 5.465 5.465 5.313 0.152 RESID 87 (L): C 178.100 178.100 176.043 2.057 RESID 87 (L): CA 53.590 53.590 52.760 0.830 RESID 87 (L): CB 45.340 45.340 45.459 -0.119 RESID 87 (L): H 6.580 6.580 7.767 -1.187 RESID 88 (G): N 108.966 108.966 107.145 1.821 RESID 88 (G): C 172.820 172.820 171.340 1.480 RESID 88 (G): CA 46.660 46.660 45.905 0.755 RESID 88 (G): H 8.070 8.070 8.201 -0.131 RESID 89 (D): N 121.150 121.150 117.556 3.594 RESID 89 (D): HA 5.246 5.246 5.067 0.179 RESID 89 (D): C 176.220 176.220 176.065 0.155 RESID 89 (D): CA 52.470 52.470 52.535 -0.065 RESID 89 (D): CB 42.480 42.480 43.417 -0.937 RESID 90 (Q): N 123.970 123.970 121.975 1.995 RESID 90 (Q): HA 3.488 3.488 4.045 -0.557 RESID 90 (Q): C 173.646 173.646 176.033 -2.387 RESID 90 (Q): CA 58.310 58.310 57.311 0.999 RESID 90 (Q): CB 28.210 28.210 28.561 -0.351 RESID 90 (Q): H 8.623 8.623 8.529 0.094 RESID 91 (L): N 118.017 118.017 119.778 -1.761 RESID 91 (L): HA 4.375 4.375 4.095 0.280 RESID 91 (L): C 180.160 180.160 178.823 1.337 RESID 91 (L): CA 56.060 56.060 56.327 -0.266 RESID 91 (L): CB 41.550 41.550 42.031 -0.481 RESID 91 (L): H 7.046 7.046 8.682 -1.636 RESID 92 (G): N 110.028 110.028 104.416 5.612 RESID 92 (G): C 174.912 174.912 174.107 0.805 RESID 92 (G): CA 46.180 46.180 45.858 0.322 RESID 92 (G): H 9.238 9.238 8.710 0.528 RESID 93 (Y): N 115.910 115.910 120.032 -4.122 RESID 93 (Y): HA 5.009 5.009 5.034 -0.025 RESID 93 (Y): C 176.850 176.850 178.144 -1.294 RESID 93 (Y): CA 56.730 56.730 58.960 -2.230 RESID 93 (Y): CB 38.130 38.130 40.168 -2.038 RESID 93 (Y): H 6.962 6.962 7.419 -0.457 RESID 94 (G): N 111.630 111.630 107.183 4.447 RESID 94 (G): C 177.777 177.777 175.871 1.906 RESID 94 (G): CA 50.030 50.030 46.962 3.068 RESID 94 (G): H 7.835 7.835 8.494 -0.659 RESID 95 (E): N 122.450 122.450 121.510 0.940 RESID 95 (E): HA 3.918 3.918 4.013 -0.095 RESID 95 (E): C 175.300 175.300 177.554 -2.254 RESID 95 (E): CA 58.100 58.100 59.486 -1.386 RESID 95 (E): CB 27.511 27.511 29.232 -1.721 RESID 96 (W): N 118.790 118.790 115.982 2.808 RESID 96 (W): HA 5.444 5.444 4.921 0.523 RESID 96 (W): C 179.280 179.280 176.309 2.971 RESID 96 (W): CA 57.015 57.015 57.043 -0.028 RESID 96 (W): CB 30.020 30.020 29.925 0.095 RESID 96 (W): H 8.070 8.070 8.435 -0.365 RESID 97 (F): N 128.067 128.067 121.993 6.074 RESID 97 (F): HA 5.305 5.305 4.198 1.107 RESID 97 (F): C 173.227 173.227 175.969 -2.742 RESID 97 (F): CA 56.720 56.720 59.586 -2.866 RESID 97 (F): CB 39.940 39.940 39.097 0.843 RESID 97 (F): H 7.165 7.165 8.201 -1.036 RESID 98 (L): N 114.306 114.306 122.319 -8.013 RESID 98 (L): HA 3.490 3.490 3.724 -0.234 RESID 98 (L): C 179.365 179.365 177.281 2.084 RESID 98 (L): CA 55.460 55.460 55.482 -0.022 RESID 98 (L): CB 38.230 38.230 38.636 -0.407 RESID 98 (L): H 7.453 7.453 8.341 -0.888 RESID 99 (D): N 122.354 122.354 120.474 1.880 RESID 99 (D): HA 3.933 3.933 4.309 -0.376 RESID 99 (D): C 178.800 178.800 177.145 1.655 RESID 99 (D): CA 59.180 59.180 57.768 1.412 RESID 99 (D): CB 40.430 40.430 41.452 -1.022 RESID 100 (A): N 118.568 118.568 122.096 -3.528 RESID 100 (A): HA 3.840 3.840 4.062 -0.222 RESID 100 (A): C 178.500 178.500 179.256 -0.756 RESID 100 (A): CA 54.916 54.916 55.005 -0.089 RESID 100 (A): CB 19.660 19.660 18.356 1.304 RESID 100 (A): H 8.682 8.682 7.789 0.893 RESID 101 (L): N 118.815 118.815 120.551 -1.736 RESID 101 (L): HA 3.680 3.680 3.999 -0.319 RESID 101 (L): C 178.930 178.930 178.910 0.020 RESID 101 (L): CA 57.700 57.700 57.728 -0.028 RESID 101 (L): CB 42.400 42.400 41.569 0.831 RESID 101 (L): H 6.637 6.637 7.348 -0.711 RESID 102 (G): N 103.700 103.700 106.401 -2.701 RESID 102 (G): C 175.530 175.530 176.126 -0.596 RESID 102 (G): CA 48.000 48.000 47.316 0.684 RESID 102 (G): H 7.330 7.330 7.983 -0.653 RESID 103 (M): N 120.330 120.330 121.522 -1.192 RESID 103 (M): HA 4.254 4.254 4.283 -0.029 RESID 103 (M): C 179.688 179.688 178.627 1.061 RESID 103 (M): CA 59.615 59.615 59.528 0.087 RESID 103 (M): CB 33.290 33.290 32.635 0.655 RESID 103 (M): H 8.407 8.407 7.833 0.574 RESID 104 (L): N 123.450 123.450 119.913 3.537 RESID 104 (L): HA 4.196 4.196 3.698 0.498 RESID 104 (L): C 177.620 177.620 178.752 -1.132 RESID 104 (L): CA 57.970 57.970 57.943 0.028 RESID 104 (L): CB 41.300 41.300 41.244 0.056 RESID 104 (L): H 8.330 8.330 8.604 -0.274 RESID 105 (H): N 119.040 119.040 119.300 -0.260 RESID 105 (H): HA 3.877 3.877 4.088 -0.211 RESID 105 (H): C 177.100 177.100 177.023 0.077 RESID 105 (H): CA 60.970 60.970 60.815 0.155 RESID 105 (H): CB 28.593 28.593 29.858 -1.265 RESID 105 (H): H 8.050 8.050 8.254 -0.204 RESID 106 (D): N 119.950 119.950 119.174 0.776 RESID 106 (D): HA 4.330 4.330 4.384 -0.054 RESID 106 (D): C 179.300 179.300 178.402 0.898 RESID 106 (D): CA 57.810 57.810 57.291 0.519 RESID 106 (D): CB 40.400 40.400 41.154 -0.754 RESID 107 (K): N 122.060 122.060 120.005 2.055 RESID 107 (K): HA 4.133 4.133 4.059 0.074 RESID 107 (K): C 178.100 178.100 179.438 -1.338 RESID 107 (K): CA 58.200 58.200 58.699 -0.499 RESID 107 (K): CB 32.360 32.360 32.155 0.205 RESID 108 (L): N 115.610 115.610 117.964 -2.354 RESID 108 (L): HA 4.068 4.068 4.119 -0.051 RESID 108 (L): C 178.866 178.866 178.192 0.674 RESID 108 (L): CA 55.954 55.954 56.847 -0.893 RESID 108 (L): CB 42.160 42.160 41.537 0.623 RESID 108 (L): H 7.828 7.828 8.442 -0.614 RESID 109 (S): N 116.362 116.362 115.165 1.197 RESID 109 (S): HA 4.299 4.299 4.312 -0.013 RESID 109 (S): C 175.660 175.660 176.857 -1.197 RESID 109 (S): CA 62.350 62.350 61.345 1.005 RESID 109 (S): CB 62.815 62.815 63.083 -0.268 RESID 109 (S): H 8.278 8.278 8.602 -0.324 RESID 110 (T): N 110.230 110.230 115.965 -5.735 RESID 110 (T): HA 4.615 4.615 4.208 0.407 RESID 110 (T): C 175.990 175.990 175.276 0.714 RESID 110 (T): CA 62.090 62.090 64.169 -2.079 RESID 110 (T): CB 68.800 68.800 69.044 -0.244 RESID 110 (T): H 7.211 7.211 7.836 -0.625 RESID 111 (K): N 119.900 119.900 118.427 1.473 RESID 111 (K): HA 4.512 4.512 4.384 0.128 RESID 111 (K): C 176.916 176.916 176.808 0.108 RESID 111 (K): CA 55.654 55.654 55.481 0.173 RESID 111 (K): CB 30.843 30.843 31.687 -0.844 RESID 112 (G): N 107.910 107.910 107.927 -0.017 RESID 112 (G): C 176.250 176.250 174.225 2.025 RESID 112 (G): CA 47.040 47.040 45.711 1.329 RESID 112 (G): H 8.366 8.366 7.645 0.721 RESID 113 (V): N 113.530 113.530 116.204 -2.674 RESID 113 (V): HA 4.474 4.474 4.468 0.006 RESID 113 (V): C 174.630 174.630 174.742 -0.112 RESID 113 (V): CA 59.450 59.450 60.852 -1.402 RESID 113 (V): CB 32.550 32.550 33.071 -0.521 RESID 113 (V): H 6.903 6.903 6.970 -0.067 RESID 114 (K): N 123.020 123.020 119.146 3.874 RESID 114 (K): HA 4.505 4.505 4.509 -0.004 RESID 114 (K): C 175.000 175.000 174.776 0.224 RESID 114 (K): CA 54.200 54.200 54.419 -0.219 RESID 114 (K): CB 33.340 33.340 34.653 -1.313 RESID 115 (F): N 123.290 123.290 120.563 2.727 RESID 115 (F): HA 5.713 5.713 5.705 0.008 RESID 115 (F): C 177.605 177.605 176.166 1.439 RESID 115 (F): CA 58.610 58.610 56.748 1.862 RESID 115 (F): CB 41.000 41.000 41.728 -0.728 RESID 115 (F): H 8.494 8.494 8.453 0.041 RESID 116 (V): N 115.790 115.790 114.609 1.181 RESID 116 (V): HA 4.492 4.492 4.388 0.104 RESID 116 (V): C 175.414 175.414 176.059 -0.645 RESID 116 (V): CA 58.986 58.986 59.210 -0.224 RESID 116 (V): CB 34.100 34.100 34.607 -0.507 RESID 116 (V): H 8.889 8.889 8.345 0.544 RESID 117 (G): N 108.300 108.300 107.968 0.332 RESID 117 (G): C 176.180 176.180 174.696 1.484 RESID 117 (G): CA 47.800 47.800 45.505 2.296 RESID 117 (G): H 9.810 9.810 8.614 1.196 RESID 118 (Y): N 120.050 120.050 119.453 0.597 RESID 118 (Y): HA 4.954 4.954 4.728 0.226 RESID 118 (Y): C 177.450 177.450 175.881 1.569 RESID 118 (Y): CA 56.240 56.240 57.828 -1.588 RESID 118 (Y): CB 36.110 36.110 39.242 -3.132 RESID 118 (Y): H 8.592 8.592 7.423 1.169 RESID 119 (W): N 125.500 125.500 120.706 4.794 RESID 119 (W): HA 6.028 6.028 5.100 0.928 RESID 119 (W): C 173.090 173.090 174.065 -0.975 RESID 119 (W): CA 53.900 53.900 54.369 -0.469 RESID 119 (W): CB 36.250 36.250 33.167 3.083 RESID 119 (W): H 7.926 7.926 8.178 -0.252 RESID 120 (P): HA 4.810 4.810 4.719 0.091 RESID 120 (P): CA 63.680 63.680 62.607 1.073 RESID 120 (P): CB 32.250 32.250 32.724 -0.474 RESID 121 (T): N 109.114 109.114 110.697 -1.583 RESID 121 (T): HA 4.142 4.142 3.389 0.753 RESID 121 (T): C 176.300 176.300 175.449 0.851 RESID 121 (T): CA 61.230 61.230 63.319 -2.089 RESID 121 (T): CB 69.890 69.890 68.542 1.348 RESID 121 (T): H 7.356 7.356 8.340 -0.984 RESID 122 (E): N 123.980 123.980 122.440 1.540 RESID 122 (E): HA 4.238 4.238 4.031 0.207 RESID 122 (E): C 177.830 177.830 177.723 0.107 RESID 122 (E): CA 58.230 58.230 57.631 0.599 RESID 122 (E): CB 29.770 29.770 29.802 -0.032 RESID 123 (G): N 114.570 114.570 112.944 1.626 RESID 123 (G): C 173.700 173.700 174.401 -0.701 RESID 123 (G): CA 45.400 45.400 45.786 -0.386 RESID 123 (G): H 9.181 9.181 8.910 0.271 RESID 124 (Y): N 118.923 118.923 120.460 -1.537 RESID 124 (Y): HA 5.310 5.310 4.799 0.511 RESID 124 (Y): C 175.680 175.680 175.088 0.592 RESID 124 (Y): CA 56.470 56.470 57.073 -0.603 RESID 124 (Y): CB 41.000 41.000 40.715 0.285 RESID 124 (Y): H 7.877 7.877 7.632 0.245 RESID 125 (E): N 124.890 124.890 121.683 3.207 RESID 125 (E): HA 4.700 4.700 4.642 0.058 RESID 125 (E): C 172.880 172.880 175.497 -2.617 RESID 125 (E): CA 55.430 55.430 55.772 -0.342 RESID 125 (E): CB 31.420 31.420 31.814 -0.394 RESID 126 (F): N 119.166 119.166 120.852 -1.686 RESID 126 (F): HA 4.809 4.809 4.658 0.151 RESID 126 (F): C 173.750 173.750 174.242 -0.492 RESID 126 (F): CA 56.790 56.790 58.397 -1.607 RESID 126 (F): CB 40.050 40.050 38.945 1.105 RESID 126 (F): H 7.716 7.716 7.973 -0.257 RESID 127 (T): N 106.800 106.800 114.628 -7.828 RESID 127 (T): HA 4.400 4.400 3.367 1.033 RESID 127 (T): C 175.300 175.300 174.179 1.121 RESID 127 (T): CA 61.100 61.100 62.735 -1.635 RESID 127 (T): CB 70.600 70.600 67.867 2.733 RESID 127 (T): H 7.220 7.220 6.413 0.807 RESID 128 (S): N 118.360 118.360 115.778 2.582 RESID 128 (S): HA 4.680 4.680 4.512 0.168 RESID 128 (S): C 175.720 175.720 174.206 1.514 RESID 128 (S): CA 56.250 56.250 56.657 -0.407 RESID 128 (S): CB 65.635 65.635 64.422 1.213 RESID 128 (S): H 7.411 7.411 7.964 -0.553 RESID 129 (P): HA 4.775 4.775 4.662 0.113 RESID 129 (P): CA 62.500 62.500 63.804 -1.304 RESID 129 (P): CB 32.400 32.400 32.453 -0.053 RESID 130 (K): N 122.014 122.014 120.392 1.622 RESID 130 (K): HA 4.233 4.233 4.333 -0.100 RESID 130 (K): CA 61.700 61.700 58.494 3.206 RESID 130 (K): CB 30.570 30.570 31.057 -0.487 RESID 131 (P): HA 4.518 4.518 4.564 -0.046 RESID 131 (P): C 174.000 174.000 175.182 -1.182 RESID 131 (P): CA 64.700 64.700 62.310 2.390 RESID 131 (P): CB 31.200 31.200 30.241 0.959 RESID 132 (V): N 113.260 113.260 117.196 -3.936 RESID 132 (V): HA 5.200 5.200 4.851 0.349 RESID 132 (V): C 175.210 175.210 174.896 0.314 RESID 132 (V): CA 59.620 59.620 59.973 -0.353 RESID 132 (V): CB 34.980 34.980 35.922 -0.943 RESID 132 (V): H 6.697 6.697 7.620 -0.923 RESID 133 (I): N 119.940 119.940 117.297 2.643 RESID 133 (I): HA 4.380 4.380 4.478 -0.098 RESID 133 (I): C 175.440 175.440 175.180 0.260 RESID 133 (I): CA 60.450 60.450 58.940 1.510 RESID 133 (I): CB 42.100 42.100 39.973 2.127 RESID 133 (I): H 8.756 8.756 8.672 0.084 RESID 134 (A): N 122.632 122.632 123.874 -1.242 RESID 134 (A): HA 3.960 3.960 3.890 0.070 RESID 134 (A): C 178.312 178.312 177.201 1.111 RESID 134 (A): CA 53.080 53.080 54.563 -1.483 RESID 134 (A): CB 16.836 16.836 17.212 -0.376 RESID 134 (A): H 8.523 8.523 8.460 0.063 RESID 135 (D): N 117.366 117.366 122.758 -5.392 RESID 135 (D): HA 4.252 4.252 4.660 -0.408 RESID 135 (D): C 176.387 176.387 176.630 -0.243 RESID 135 (D): CA 55.210 55.210 53.336 1.874 RESID 135 (D): CB 39.700 39.700 41.231 -1.531 RESID 136 (G): N 104.310 104.310 108.082 -3.772 RESID 136 (G): C 174.922 174.922 174.913 0.009 RESID 136 (G): CA 45.100 45.100 45.381 -0.281 RESID 136 (G): H 7.610 7.610 8.298 -0.688 RESID 137 (Q): N 118.784 118.784 117.657 1.127 RESID 137 (Q): HA 4.055 4.055 4.404 -0.349 RESID 137 (Q): C 176.390 176.390 175.427 0.963 RESID 137 (Q): CA 57.640 57.640 55.866 1.774 RESID 137 (Q): CB 30.230 30.230 30.217 0.013 RESID 137 (Q): H 7.870 7.870 7.843 0.027 RESID 138 (L): N 118.040 118.040 115.854 2.186 RESID 138 (L): HA 4.987 4.987 4.960 0.027 RESID 138 (L): C 175.913 175.913 175.120 0.793 RESID 138 (L): CA 53.600 53.600 53.141 0.459 RESID 138 (L): CB 46.400 46.400 44.841 1.559 RESID 138 (L): H 7.356 7.356 7.170 0.186 RESID 139 (F): N 119.060 119.060 119.619 -0.559 RESID 139 (F): HA 5.310 5.310 4.926 0.384 RESID 139 (F): C 178.780 178.780 177.626 1.154 RESID 139 (F): CA 56.850 56.850 57.088 -0.238 RESID 139 (F): CB 43.460 43.460 39.878 3.582 RESID 139 (F): H 10.094 10.094 8.943 1.151 RESID 140 (V): N 109.690 109.690 116.190 -6.500 RESID 140 (V): HA 3.481 3.481 3.593 -0.112 RESID 140 (V): C 172.790 172.790 175.735 -2.945 RESID 140 (V): CA 62.000 62.000 63.795 -1.795 RESID 140 (V): CB 30.550 30.550 31.218 -0.668 RESID 140 (V): H 7.470 7.470 8.112 -0.642 RESID 141 (G): N 107.060 107.060 105.395 1.665 RESID 141 (G): C 171.513 171.513 172.603 -1.090 RESID 141 (G): CA 45.430 45.430 44.549 0.881 RESID 141 (G): H 7.137 7.137 7.389 -0.252 RESID 142 (L): N 117.863 117.863 120.593 -2.730 RESID 142 (L): HA 2.975 2.975 4.142 -1.167 RESID 142 (L): C 173.640 173.640 175.164 -1.524 RESID 142 (L): CA 55.920 55.920 54.704 1.216 RESID 142 (L): CB 37.550 37.550 42.337 -4.787 RESID 142 (L): H 7.517 7.517 7.793 -0.276 RESID 143 (A): N 126.990 126.990 129.322 -2.332 RESID 143 (A): HA 4.277 4.277 4.508 -0.231 RESID 143 (A): C 175.730 175.730 175.937 -0.207 RESID 143 (A): CA 49.440 49.440 50.313 -0.873 RESID 143 (A): CB 23.310 23.310 19.407 3.902 RESID 143 (A): H 5.186 5.186 8.235 -3.049 RESID 144 (L): N 125.477 125.477 125.146 0.331 RESID 144 (L): HA 4.780 4.780 4.717 0.063 RESID 144 (L): C 174.473 174.473 175.287 -0.814 RESID 144 (L): CA 53.240 53.240 53.615 -0.375 RESID 144 (L): CB 45.300 45.300 44.883 0.417 RESID 144 (L): H 8.758 8.758 8.399 0.359 RESID 145 (D): N 118.915 118.915 118.752 0.163 RESID 145 (D): HA 5.532 5.532 5.199 0.333 RESID 145 (D): C 176.470 176.470 175.886 0.584 RESID 145 (D): CA 52.630 52.630 53.139 -0.509 RESID 145 (D): CB 43.000 43.000 44.476 -1.476 RESID 146 (E): N 124.813 124.813 122.285 2.528 RESID 146 (E): HA 4.376 4.376 4.528 -0.152 RESID 146 (E): C 177.290 177.290 176.542 0.748 RESID 146 (E): CA 56.120 56.120 55.779 0.341 RESID 146 (E): CB 30.150 30.150 29.366 0.784 RESID 147 (T): N 118.328 118.328 112.572 5.756 RESID 147 (T): HA 4.200 4.200 4.667 -0.467 RESID 147 (T): C 175.683 175.683 174.613 1.070 RESID 147 (T): CA 66.250 66.250 62.736 3.514 RESID 147 (T): CB 69.600 69.600 70.665 -1.065 RESID 147 (T): H 8.562 8.562 8.460 0.102 RESID 148 (N): N 115.550 115.550 118.272 -2.722 RESID 148 (N): HA 4.987 4.987 4.895 0.092 RESID 148 (N): C 175.870 175.870 174.960 0.910 RESID 148 (N): CA 53.700 53.700 54.840 -1.140 RESID 148 (N): CB 41.880 41.880 39.665 2.215 RESID 148 (N): H 9.118 9.118 8.993 0.125 RESID 149 (Q): N 117.400 117.400 119.452 -2.052 RESID 149 (Q): HA 4.843 4.843 4.370 0.473 RESID 149 (Q): C 177.780 177.780 176.252 1.528 RESID 149 (Q): CA 53.900 53.900 55.118 -1.218 RESID 149 (Q): CB 29.300 29.300 28.984 0.316 RESID 149 (Q): H 7.555 7.555 7.898 -0.343 RESID 150 (Y): N 120.674 120.674 118.037 2.637 RESID 150 (Y): HA 4.528 4.528 4.250 0.278 RESID 150 (Y): C 177.830 177.830 176.697 1.133 RESID 150 (Y): CA 58.487 58.487 58.587 -0.100 RESID 150 (Y): CB 36.600 36.600 36.959 -0.359 RESID 150 (Y): H 6.983 6.983 7.854 -0.871 RESID 151 (D): N 120.810 120.810 119.292 1.518 RESID 151 (D): HA 4.515 4.515 4.664 -0.149 RESID 151 (D): C 176.400 176.400 177.134 -0.734 RESID 151 (D): CA 55.400 55.400 55.916 -0.516 RESID 151 (D): CB 39.080 39.080 41.274 -2.194 RESID 152 (L): N 118.083 118.083 112.541 5.542 RESID 152 (L): HA 4.676 4.676 4.739 -0.063 RESID 152 (L): C 178.470 178.470 177.977 0.493 RESID 152 (L): CA 54.600 54.600 55.854 -1.254 RESID 152 (L): CB 42.600 42.600 43.219 -0.619 RESID 152 (L): H 7.453 7.453 7.428 0.025 RESID 153 (S): N 116.407 116.407 118.592 -2.185 RESID 153 (S): HA 3.960 3.960 4.058 -0.098 RESID 153 (S): C 174.590 174.590 175.883 -1.293 RESID 153 (S): CA 63.400 63.400 64.188 -0.788 RESID 153 (S): CB 63.100 63.100 62.797 0.303 RESID 153 (S): H 7.360 7.360 8.689 -1.329 RESID 154 (D): N 121.960 121.960 120.179 1.781 RESID 154 (D): HA 4.310 4.310 4.377 -0.067 RESID 154 (D): C 178.640 178.640 177.845 0.795 RESID 154 (D): CA 59.000 59.000 57.324 1.677 RESID 154 (D): CB 39.570 39.570 41.000 -1.430 RESID 155 (E): N 121.310 121.310 119.102 2.208 RESID 155 (E): HA 4.185 4.185 4.171 0.014 RESID 155 (E): C 179.600 179.600 178.718 0.882 RESID 155 (E): CA 59.450 59.450 58.745 0.705 RESID 155 (E): CB 29.400 29.400 29.760 -0.360 RESID 156 (R): N 121.394 121.394 120.451 0.943 RESID 156 (R): HA 4.300 4.300 4.205 0.095 RESID 156 (R): C 177.330 177.330 179.052 -1.722 RESID 156 (R): CA 60.460 60.460 59.259 1.201 RESID 156 (R): CB 30.760 30.760 30.291 0.469 RESID 157 (I): N 118.390 118.390 120.427 -2.037 RESID 157 (I): HA 3.434 3.434 3.716 -0.282 RESID 157 (I): C 178.814 178.814 177.708 1.106 RESID 157 (I): CA 66.694 66.694 65.997 0.697 RESID 157 (I): CB 38.853 38.853 37.939 0.914 RESID 157 (I): H 8.966 8.966 8.176 0.790 RESID 158 (Q): N 120.060 120.060 118.930 1.130 RESID 158 (Q): HA 3.956 3.956 3.913 0.043 RESID 158 (Q): C 178.843 178.843 178.920 -0.077 RESID 158 (Q): CA 60.600 60.600 59.467 1.133 RESID 158 (Q): CB 28.390 28.390 28.576 -0.186 RESID 158 (Q): H 8.394 8.394 7.888 0.506 RESID 159 (S): N 115.613 115.613 115.899 -0.286 RESID 159 (S): HA 4.455 4.455 4.298 0.157 RESID 159 (S): C 177.330 177.330 176.797 0.533 RESID 159 (S): CA 62.400 62.400 61.297 1.103 RESID 159 (S): CB 63.760 63.760 63.299 0.461 RESID 159 (S): H 8.460 8.460 8.432 0.028 RESID 160 (W): N 126.820 126.820 124.913 1.907 RESID 160 (W): HA 4.465 4.465 4.145 0.320 RESID 160 (W): C 178.050 178.050 177.560 0.490 RESID 160 (W): CA 62.700 62.700 61.782 0.918 RESID 160 (W): CB 29.360 29.360 29.344 0.016 RESID 160 (W): H 9.318 9.318 8.426 0.892 RESID 161 (C): N 116.750 116.750 117.947 -1.197 RESID 161 (C): HA 3.883 3.883 3.760 0.123 RESID 161 (C): C 176.270 176.270 176.814 -0.544 RESID 161 (C): CA 65.360 65.360 64.127 1.233 RESID 161 (C): CB 27.880 27.880 26.874 1.006 RESID 161 (C): H 8.950 8.950 8.994 -0.044 RESID 162 (E): N 118.096 118.096 120.159 -2.063 RESID 162 (E): HA 3.930 3.930 4.115 -0.185 RESID 162 (E): C 178.680 178.680 177.389 1.291 RESID 162 (E): CA 59.730 59.730 59.104 0.626 RESID 162 (E): CB 29.430 29.430 29.359 0.071 RESID 163 (Q): N 120.790 120.790 117.794 2.996 RESID 163 (Q): HA 4.177 4.177 4.090 0.087 RESID 163 (Q): C 179.690 179.690 178.093 1.597 RESID 163 (Q): CA 59.540 59.540 57.816 1.724 RESID 163 (Q): CB 29.000 29.000 28.790 0.210 RESID 163 (Q): H 8.205 8.205 7.510 0.695 RESID 164 (I): N 114.860 114.860 118.931 -4.071 RESID 164 (I): HA 4.043 4.043 3.859 0.184 RESID 164 (I): C 178.680 178.680 177.369 1.311 RESID 164 (I): CA 66.210 66.210 64.025 2.186 RESID 164 (I): CB 37.700 37.700 37.607 0.093 RESID 164 (I): H 9.005 9.005 8.029 0.976 RESID 165 (L): N 123.900 123.900 116.084 7.816 RESID 165 (L): HA 4.150 4.150 4.207 -0.057 RESID 165 (L): C 180.520 180.520 177.345 3.175 RESID 165 (L): CA 58.300 58.300 57.211 1.089 RESID 165 (L): CB 41.050 41.050 41.273 -0.223 RESID 165 (L): H 7.825 7.825 8.010 -0.185 RESID 166 (N): N 120.112 120.112 117.847 2.265 RESID 166 (N): HA 4.583 4.583 4.690 -0.107 RESID 166 (N): C 178.440 178.440 176.897 1.543 RESID 166 (N): CA 56.420 56.420 55.704 0.716 RESID 166 (N): CB 38.420 38.420 39.794 -1.374 RESID 166 (N): H 7.760 7.760 7.852 -0.092 RESID 167 (E): N 121.370 121.370 121.976 -0.606 RESID 167 (E): HA 4.103 4.103 3.978 0.125 RESID 167 (E): C 180.332 180.332 179.353 0.979 RESID 167 (E): CA 60.150 60.150 59.836 0.314 RESID 167 (E): CB 31.020 31.020 29.680 1.340 RESID 168 (M): N 118.532 118.532 117.301 1.231 RESID 168 (M): HA 4.015 4.015 4.237 -0.222 RESID 168 (M): C 176.600 176.600 178.089 -1.489 RESID 168 (M): CA 59.300 59.300 59.477 -0.177 RESID 168 (M): CB 33.400 33.400 32.764 0.636 RESID 168 (M): H 8.718 8.718 8.456 0.262 RESID 169 (A): N 121.922 121.922 122.144 -0.222 RESID 169 (A): HA 4.174 4.174 4.165 0.009 RESID 169 (A): C 179.410 179.410 179.709 -0.299 RESID 169 (A): CA 54.400 54.400 54.795 -0.395 RESID 169 (A): CB 18.410 18.410 18.484 -0.074 RESID 169 (A): H 7.448 7.448 7.897 -0.449 RESID 170 (E): N 117.300 117.300 116.662 0.638 RESID 170 (E): HA 4.095 4.095 4.067 0.028 RESID 170 (E): C 177.470 177.470 179.145 -1.675 RESID 170 (E): CA 57.950 57.950 58.881 -0.931 RESID 170 (E): CB 29.775 29.775 29.323 0.452 RESID 171 (H): N 117.944 117.944 119.066 -1.122 RESID 171 (H): HA 4.500 4.500 4.358 0.142 RESID 171 (H): C 175.120 175.120 176.756 -1.636 RESID 171 (H): CA 57.200 57.200 58.975 -1.775 RESID 171 (H): CB 30.600 30.600 30.236 0.364 RESID 171 (H): H 7.788 7.788 7.607 0.180 RESID 172 (Y): N 120.040 120.040 117.788 2.252 RESID 172 (Y): HA 4.593 4.593 4.512 0.081 RESID 172 (Y): C 174.612 174.612 175.620 -1.008 RESID 172 (Y): CA 57.980 57.980 58.373 -0.393 RESID 172 (Y): CB 38.980 38.980 38.667 0.313 RESID 172 (Y): H 7.820 7.820 7.927 -0.107 N HA C CA CB H RESID 3 (M): 2.073 0.221 -0.497 0.365 -3.050 -0.393 RESID 4 (G): 6.485 ----- -1.749 -0.649 ----- 0.079 RESID 5 (L): 2.709 1.317 1.322 1.081 3.505 0.312 RESID 6 (F): -0.580 0.056 -1.799 -1.600 0.249 -0.010 RESID 7 (Y): 0.625 0.120 -2.215 -1.067 0.455 -0.279 RESID 8 (G): 0.964 ----- -0.511 -0.401 ----- -1.382 RESID 9 (S): 0.689 0.113 1.656 -0.370 0.809 1.541 RESID 10 (S): 12.344 -0.068 -0.336 2.921 0.612 2.618 RESID 11 (T): -0.015 0.374 -1.242 -3.526 -2.205 0.811 RESID 12 (C): -3.900 -0.541 1.306 4.574 -1.461 -0.580 RESID 13 (Y): 3.888 -0.164 3.369 2.427 -0.631 3.671 RESID 14 (T): 10.615 -0.013 1.645 1.135 -0.135 2.795 RESID 15 (E): 0.012 -0.481 -1.860 -0.272 1.114 ----- RESID 16 (M): 1.721 -0.076 1.296 -0.007 0.121 -0.045 RESID 17 (A): 0.152 -0.009 -0.849 0.030 -0.087 -0.245 RESID 18 (A): 0.219 -0.024 0.007 -0.155 1.057 -0.793 RESID 19 (E): -1.485 -0.215 -0.816 0.243 -0.078 ----- RESID 20 (K): -0.389 0.038 0.068 0.370 0.410 ----- RESID 21 (I): 0.346 -0.283 -0.608 0.070 0.470 -0.502 RESID 22 (R): 0.235 -0.282 -0.826 -0.003 -0.760 ----- RESID 23 (D): -0.506 -0.048 -0.452 -0.386 -0.615 ----- RESID 24 (I): 1.550 0.016 0.308 -0.685 0.224 -0.372 RESID 25 (I): 4.083 -0.222 0.029 2.659 -0.740 0.341 RESID 26 (G): 3.803 ----- 1.453 -0.378 ----- 0.229 RESID 27 (P): ----- -0.366 0.037 1.147 0.161 ----- RESID 28 (E): -1.916 0.074 -0.195 -0.732 -0.869 ----- RESID 29 (L): 7.729 -0.024 -0.021 0.252 1.040 0.363 RESID 30 (V): -2.198 -0.127 -1.418 -0.589 1.646 -0.583 RESID 31 (T): 1.674 -0.215 -0.363 0.862 -0.329 -0.358 RESID 32 (L): 0.492 0.141 0.082 0.024 1.133 0.064 RESID 33 (H): -0.379 -0.417 -1.494 -0.003 0.317 0.261 RESID 34 (N): 1.246 -0.579 1.965 -0.151 -0.512 0.245 RESID 35 (L): 2.621 0.116 -0.213 0.076 1.420 0.235 RESID 36 (K): 4.326 -0.110 -1.136 0.889 0.793 ----- RESID 37 (D): -2.638 -0.021 -0.426 0.322 1.161 ----- RESID 38 (D): 0.020 -0.046 -1.166 -1.233 -0.435 ----- RESID 39 (S): -2.076 -0.082 0.756 -1.513 1.260 -0.251 RESID 40 (P): ----- -0.215 -1.096 -0.221 -0.495 ----- RESID 41 (K): 1.503 -0.120 1.025 -1.230 0.451 ----- RESID 42 (L): 1.842 -0.134 -0.053 -0.041 1.169 -0.080 RESID 43 (M): 2.051 -0.690 0.816 1.671 0.865 0.153 RESID 44 (E): -6.597 -0.553 -0.856 1.327 -0.447 ----- RESID 45 (Q): -2.945 0.134 -1.846 -1.457 -0.533 -0.000 RESID 46 (Y): -0.884 0.330 -1.677 -1.192 3.217 -0.273 RESID 47 (D): 0.363 0.048 0.225 -0.739 1.003 ----- RESID 48 (V): 2.197 0.218 0.320 -0.917 0.299 0.224 RESID 49 (L): 3.604 0.168 -0.838 -0.337 -0.284 0.254 RESID 50 (I): 4.016 0.759 0.687 -1.204 -0.645 0.073 RESID 51 (L): -0.857 0.374 -1.307 -0.801 -2.486 -0.078 RESID 52 (G): -3.689 ----- 2.228 -0.047 ----- 0.082 RESID 53 (I): 3.820 0.443 -0.505 0.019 3.901 0.380 RESID 54 (P): ----- 0.728 -1.241 -0.245 -0.433 ----- RESID 55 (T): -7.062 -0.224 -1.722 -1.554 0.504 -1.421 RESID 56 (W): 2.710 -1.955 -2.420 0.081 1.085 -0.482 RESID 57 (D): -5.126 0.306 -1.265 1.211 0.356 ----- RESID 58 (F): -3.433 -0.380 -0.398 0.905 -2.337 0.103 RESID 59 (G): 0.009 ----- -1.216 0.868 ----- -0.615 RESID 60 (E): 0.303 0.002 -0.044 -1.422 -0.323 ----- RESID 61 (I): -0.712 -0.652 -1.060 0.181 0.005 -0.227 RESID 62 (Q): -0.320 -0.154 0.095 1.858 -2.632 -3.138 RESID 63 (E): -2.119 -0.076 0.347 1.308 1.227 ----- RESID 64 (D): 1.537 0.208 2.093 1.944 1.232 ----- RESID 65 (W): 0.328 -0.271 0.681 0.324 -0.691 -0.425 RESID 66 (E): 1.592 -0.048 -0.362 0.426 -0.435 ----- RESID 67 (A): -0.757 0.017 0.236 -0.222 -0.120 -0.458 RESID 68 (V): -4.935 0.329 -0.156 -3.053 0.158 -0.319 RESID 69 (W): 3.778 -0.083 1.387 -0.931 2.139 -0.776 RESID 70 (D): -3.819 0.055 -0.318 -1.302 -1.137 ----- RESID 71 (Q): 0.511 0.061 0.110 -0.725 0.259 0.325 RESID 72 (L): -2.325 -0.115 0.539 -0.171 0.186 -0.574 RESID 73 (D): -2.684 -0.206 0.077 0.662 -1.070 ----- RESID 74 (D): -2.437 0.156 -0.738 -0.784 0.186 ----- RESID 75 (L): -1.131 -0.067 1.063 -0.126 0.951 -0.403 RESID 76 (N): 4.441 -0.103 0.071 -0.630 -1.377 1.092 RESID 77 (L): 0.159 -0.196 -1.041 -1.259 0.245 0.692 RESID 78 (E): -0.657 -0.547 0.858 1.543 1.133 ----- RESID 79 (G): -0.590 ----- 0.190 0.262 ----- -0.228 RESID 80 (K): 0.410 -0.115 -0.658 0.966 -0.809 ----- RESID 81 (I): 0.979 0.122 -0.699 -1.632 -0.285 -0.369 RESID 82 (V): 1.818 0.280 -1.620 -0.243 -0.013 0.067 RESID 83 (A): 1.382 0.038 -0.629 -0.221 2.680 0.471 RESID 84 (L): -2.410 -0.195 -1.077 -0.368 1.460 1.300 RESID 85 (Y): -2.990 -0.400 -1.394 0.838 1.541 0.427 RESID 86 (G): 2.140 ----- -1.137 -0.572 ----- 0.408 RESID 87 (L): 5.098 0.152 2.057 0.830 -0.119 -1.187 RESID 88 (G): 1.821 ----- 1.480 0.755 ----- -0.131 RESID 89 (D): 3.594 0.179 0.155 -0.065 -0.937 ----- RESID 90 (Q): 1.995 -0.557 -2.387 0.999 -0.351 0.094 RESID 91 (L): -1.761 0.280 1.337 -0.266 -0.481 -1.636 RESID 92 (G): 5.612 ----- 0.805 0.322 ----- 0.528 RESID 93 (Y): -4.122 -0.025 -1.294 -2.230 -2.038 -0.457 RESID 94 (G): 4.447 ----- 1.906 3.068 ----- -0.659 RESID 95 (E): 0.940 -0.095 -2.254 -1.386 -1.721 ----- RESID 96 (W): 2.808 0.523 2.971 -0.028 0.095 -0.365 RESID 97 (F): 6.074 1.107 -2.742 -2.866 0.843 -1.036 RESID 98 (L): -8.013 -0.234 2.084 -0.022 -0.407 -0.888 RESID 99 (D): 1.880 -0.376 1.655 1.412 -1.022 ----- RESID 100 (A): -3.528 -0.222 -0.756 -0.089 1.304 0.893 RESID 101 (L): -1.736 -0.319 0.020 -0.028 0.831 -0.711 RESID 102 (G): -2.701 ----- -0.596 0.684 ----- -0.653 RESID 103 (M): -1.192 -0.029 1.061 0.087 0.655 0.574 RESID 104 (L): 3.537 0.498 -1.132 0.028 0.056 -0.274 RESID 105 (H): -0.260 -0.211 0.077 0.155 -1.265 -0.204 RESID 106 (D): 0.776 -0.054 0.898 0.519 -0.754 ----- RESID 107 (K): 2.055 0.074 -1.338 -0.499 0.205 ----- RESID 108 (L): -2.354 -0.051 0.674 -0.893 0.623 -0.614 RESID 109 (S): 1.197 -0.013 -1.197 1.005 -0.268 -0.324 RESID 110 (T): -5.735 0.407 0.714 -2.079 -0.244 -0.625 RESID 111 (K): 1.473 0.128 0.108 0.173 -0.844 ----- RESID 112 (G): -0.017 ----- 2.025 1.329 ----- 0.721 RESID 113 (V): -2.674 0.006 -0.112 -1.402 -0.521 -0.067 RESID 114 (K): 3.874 -0.004 0.224 -0.219 -1.313 ----- RESID 115 (F): 2.727 0.008 1.439 1.862 -0.728 0.041 RESID 116 (V): 1.181 0.104 -0.645 -0.224 -0.507 0.544 RESID 117 (G): 0.332 ----- 1.484 2.296 ----- 1.196 RESID 118 (Y): 0.597 0.226 1.569 -1.588 -3.132 1.169 RESID 119 (W): 4.794 0.928 -0.975 -0.469 3.083 -0.252 RESID 120 (P): ----- 0.091 ----- 1.073 -0.474 ----- RESID 121 (T): -1.583 0.753 0.851 -2.089 1.348 -0.984 RESID 122 (E): 1.540 0.207 0.107 0.599 -0.032 ----- RESID 123 (G): 1.626 ----- -0.701 -0.386 ----- 0.271 RESID 124 (Y): -1.537 0.511 0.592 -0.603 0.285 0.245 RESID 125 (E): 3.207 0.058 -2.617 -0.342 -0.394 ----- RESID 126 (F): -1.686 0.151 -0.492 -1.607 1.105 -0.257 RESID 127 (T): -7.828 1.033 1.121 -1.635 2.733 0.807 RESID 128 (S): 2.582 0.168 1.514 -0.407 1.213 -0.553 RESID 129 (P): ----- 0.113 ----- -1.304 -0.053 ----- RESID 130 (K): 1.622 -0.100 ----- 3.206 -0.487 ----- RESID 131 (P): ----- -0.046 -1.182 2.390 0.959 ----- RESID 132 (V): -3.936 0.349 0.314 -0.353 -0.943 -0.923 RESID 133 (I): 2.643 -0.098 0.260 1.510 2.127 0.084 RESID 134 (A): -1.242 0.070 1.111 -1.483 -0.376 0.063 RESID 135 (D): -5.392 -0.408 -0.243 1.874 -1.531 ----- RESID 136 (G): -3.772 ----- 0.009 -0.281 ----- -0.688 RESID 137 (Q): 1.127 -0.349 0.963 1.774 0.013 0.027 RESID 138 (L): 2.186 0.027 0.793 0.459 1.559 0.186 RESID 139 (F): -0.559 0.384 1.154 -0.238 3.582 1.151 RESID 140 (V): -6.500 -0.112 -2.945 -1.795 -0.668 -0.642 RESID 141 (G): 1.665 ----- -1.090 0.881 ----- -0.252 RESID 142 (L): -2.730 -1.167 -1.524 1.216 -4.787 -0.276 RESID 143 (A): -2.332 -0.231 -0.207 -0.873 3.902 -3.049 RESID 144 (L): 0.331 0.063 -0.814 -0.375 0.417 0.359 RESID 145 (D): 0.163 0.333 0.584 -0.509 -1.476 ----- RESID 146 (E): 2.528 -0.152 0.748 0.341 0.784 ----- RESID 147 (T): 5.756 -0.467 1.070 3.514 -1.065 0.102 RESID 148 (N): -2.722 0.092 0.910 -1.140 2.215 0.125 RESID 149 (Q): -2.052 0.473 1.528 -1.218 0.316 -0.343 RESID 150 (Y): 2.637 0.278 1.133 -0.100 -0.359 -0.871 RESID 151 (D): 1.518 -0.149 -0.734 -0.516 -2.194 ----- RESID 152 (L): 5.542 -0.063 0.493 -1.254 -0.619 0.025 RESID 153 (S): -2.185 -0.098 -1.293 -0.788 0.303 -1.329 RESID 154 (D): 1.781 -0.067 0.795 1.677 -1.430 ----- RESID 155 (E): 2.208 0.014 0.882 0.705 -0.360 ----- RESID 156 (R): 0.943 0.095 -1.722 1.201 0.469 ----- RESID 157 (I): -2.037 -0.282 1.106 0.697 0.914 0.790 RESID 158 (Q): 1.130 0.043 -0.077 1.133 -0.186 0.506 RESID 159 (S): -0.286 0.157 0.533 1.103 0.461 0.028 RESID 160 (W): 1.907 0.320 0.490 0.918 0.016 0.892 RESID 161 (C): -1.197 0.123 -0.544 1.233 1.006 -0.044 RESID 162 (E): -2.063 -0.185 1.291 0.626 0.071 ----- RESID 163 (Q): 2.996 0.087 1.597 1.724 0.210 0.695 RESID 164 (I): -4.071 0.184 1.311 2.186 0.093 0.976 RESID 165 (L): 7.816 -0.057 3.175 1.089 -0.223 -0.185 RESID 166 (N): 2.265 -0.107 1.543 0.716 -1.374 -0.092 RESID 167 (E): -0.606 0.125 0.979 0.314 1.340 ----- RESID 168 (M): 1.231 -0.222 -1.489 -0.177 0.636 0.262 RESID 169 (A): -0.222 0.009 -0.299 -0.395 -0.074 -0.449 RESID 170 (E): 0.638 0.028 -1.675 -0.931 0.452 ----- RESID 171 (H): -1.122 0.142 -1.636 -1.775 0.364 0.180 RESID 172 (Y): 2.252 0.081 -1.008 -0.393 0.313 -0.107 DATA CS_STAT_INFO N RMS: 3.191 ppm Count: 165 Average Difference: -0.413 +/- 3.174 ppm DATA CS_STAT_INFO HA RMS: 0.458 ppm Count: 186 Average Difference: -0.013 +/- 0.459 ppm DATA CS_STAT_INFO C RMS: 1.222 ppm Count: 168 Average Difference: 0.019 +/- 1.226 ppm DATA CS_STAT_INFO CA RMS: 1.245 ppm Count: 171 Average Difference: -0.064 +/- 1.247 ppm DATA CS_STAT_INFO CB RMS: 1.301 ppm Count: 155 Average Difference: -0.107 +/- 1.301 ppm DATA CS_STAT_INFO HN RMS: 0.855 ppm Count: 123 Average Difference: 0.024 +/- 0.858 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (N): N 123.320 123.320 120.417 2.903 RESID 2 (N): HA 5.208 5.208 5.215 -0.007 RESID 2 (N): C 174.590 174.590 173.549 1.041 RESID 2 (N): CA 53.000 53.000 52.226 0.774 RESID 2 (N): CB 39.970 39.970 41.628 -1.658 RESID 2 (N): H 9.428 9.428 8.313 1.115 RESID 3 (M): N 120.920 120.920 118.342 2.578 RESID 3 (M): HA 5.530 5.530 5.357 0.173 RESID 3 (M): C 174.400 174.400 174.915 -0.515 RESID 3 (M): CA 54.643 54.643 54.197 0.446 RESID 3 (M): CB 34.637 34.637 37.284 -2.647 RESID 3 (M): H 8.751 8.751 9.264 -0.513 RESID 4 (G): N 115.542 115.542 109.339 6.203 RESID 4 (G): C 170.413 170.413 172.201 -1.788 RESID 4 (G): CA 43.102 43.102 43.839 -0.737 RESID 4 (G): H 8.927 8.927 9.027 -0.100 RESID 5 (L): N 131.030 131.030 128.679 2.351 RESID 5 (L): HA 6.402 6.402 5.147 1.255 RESID 5 (L): C 175.952 175.952 174.532 1.420 RESID 5 (L): CA 53.450 53.450 52.231 1.219 RESID 5 (L): CB 44.592 44.592 41.348 3.244 RESID 5 (L): H 8.928 8.928 8.643 0.285 RESID 6 (F): N 125.790 125.790 126.676 -0.886 RESID 6 (F): HA 5.740 5.740 5.666 0.074 RESID 6 (F): C 174.300 174.300 175.895 -1.595 RESID 6 (F): CA 55.320 55.320 56.717 -1.397 RESID 6 (F): CB 41.230 41.230 41.246 -0.016 RESID 6 (F): H 9.237 9.237 9.376 -0.139 RESID 7 (Y): N 117.289 117.289 116.651 0.638 RESID 7 (Y): HA 5.965 5.965 5.905 0.060 RESID 7 (Y): C 171.262 171.262 173.404 -2.142 RESID 7 (Y): CA 55.400 55.400 56.381 -0.981 RESID 7 (Y): CB 41.240 41.240 40.971 0.269 RESID 7 (Y): H 8.125 8.125 8.399 -0.274 RESID 8 (G): N 107.420 107.420 106.586 0.834 RESID 8 (G): C 172.000 172.000 172.258 -0.258 RESID 8 (G): CA 43.944 43.944 44.457 -0.513 RESID 8 (G): H 7.031 7.031 8.469 -1.438 RESID 9 (S): N 118.150 118.150 117.685 0.465 RESID 9 (S): HA 5.200 5.200 5.172 0.028 RESID 9 (S): C 175.000 175.000 174.464 0.536 RESID 9 (S): CA 57.570 57.570 57.232 0.338 RESID 9 (S): CB 66.700 66.700 66.319 0.381 RESID 9 (S): H 9.604 9.604 8.241 1.363 RESID 10 (S): N 131.193 131.193 120.679 10.514 RESID 10 (S): HA 4.775 4.775 4.419 0.356 RESID 10 (S): C 175.730 175.730 175.376 0.354 RESID 10 (S): CA 61.750 61.750 60.255 1.495 RESID 10 (S): CB 64.400 64.400 63.718 0.682 RESID 10 (S): H 11.636 11.636 9.047 2.589 RESID 11 (T): N 115.848 115.848 115.752 0.096 RESID 11 (T): HA 4.770 4.770 4.194 0.576 RESID 11 (T): C 173.700 173.700 174.694 -0.994 RESID 11 (T): CA 60.700 60.700 62.418 -1.718 RESID 11 (T): CB 67.430 67.430 69.362 -1.932 RESID 11 (T): H 9.550 9.550 8.471 1.079 RESID 12 (C): N 109.780 109.780 114.532 -4.752 RESID 12 (C): HA 4.070 4.070 4.763 -0.693 RESID 12 (C): C 176.220 176.220 175.363 0.857 RESID 12 (C): CA 63.600 63.600 58.529 5.071 RESID 12 (C): CB 26.400 26.400 27.983 -1.583 RESID 12 (C): H 7.437 7.437 7.398 0.039 RESID 13 (Y): N 127.830 127.830 122.749 5.081 RESID 13 (Y): HA 4.103 4.103 4.294 -0.191 RESID 13 (Y): C 180.880 180.880 177.994 2.886 RESID 13 (Y): CA 65.100 65.100 61.538 3.562 RESID 13 (Y): CB 36.835 36.835 37.526 -0.691 RESID 13 (Y): H 10.886 10.886 7.076 3.810 RESID 14 (T): N 124.428 124.428 114.259 10.169 RESID 14 (T): HA 4.160 4.160 4.135 0.025 RESID 14 (T): C 177.760 177.760 176.244 1.516 RESID 14 (T): CA 67.823 67.823 67.265 0.558 RESID 14 (T): CB 68.040 68.040 68.233 -0.193 RESID 14 (T): H 11.405 11.405 8.641 2.764 RESID 15 (E): N 123.050 123.050 122.847 0.203 RESID 15 (E): HA 2.890 2.890 3.216 -0.326 RESID 15 (E): C 176.392 176.392 178.070 -1.678 RESID 15 (E): CA 59.200 59.200 59.706 -0.506 RESID 15 (E): CB 30.450 30.450 29.386 1.064 RESID 16 (M): N 120.173 120.173 118.336 1.837 RESID 16 (M): HA 4.050 4.050 4.086 -0.036 RESID 16 (M): C 179.940 179.940 178.552 1.388 RESID 16 (M): CA 59.240 59.240 59.053 0.188 RESID 16 (M): CB 32.970 32.970 32.667 0.303 RESID 16 (M): H 8.469 8.469 8.464 0.005 RESID 17 (A): N 121.930 121.930 122.169 -0.239 RESID 17 (A): HA 3.836 3.836 3.868 -0.032 RESID 17 (A): C 177.900 177.900 178.712 -0.812 RESID 17 (A): CA 55.200 55.200 55.202 -0.002 RESID 17 (A): CB 18.000 18.000 18.100 -0.100 RESID 17 (A): H 7.880 7.880 8.490 -0.610 RESID 18 (A): N 121.477 121.477 121.156 0.321 RESID 18 (A): HA 3.737 3.737 3.776 -0.039 RESID 18 (A): C 179.380 179.380 179.466 -0.086 RESID 18 (A): CA 55.000 55.000 55.108 -0.108 RESID 18 (A): CB 18.830 18.830 17.724 1.106 RESID 18 (A): H 7.374 7.374 8.156 -0.782 RESID 19 (E): N 116.650 116.650 118.055 -1.405 RESID 19 (E): HA 3.616 3.616 3.897 -0.281 RESID 19 (E): C 178.479 178.479 179.236 -0.757 RESID 19 (E): CA 59.730 59.730 59.577 0.153 RESID 19 (E): CB 29.300 29.300 29.319 -0.019 RESID 20 (K): N 119.470 119.470 120.096 -0.626 RESID 20 (K): HA 4.050 4.050 4.003 0.047 RESID 20 (K): C 179.116 179.116 179.081 0.035 RESID 20 (K): CA 59.830 59.830 59.490 0.340 RESID 20 (K): CB 32.850 32.850 32.440 0.410 RESID 21 (I): N 121.030 121.030 120.605 0.425 RESID 21 (I): HA 3.390 3.390 3.669 -0.279 RESID 21 (I): C 177.580 177.580 178.175 -0.595 RESID 21 (I): CA 65.820 65.820 65.639 0.181 RESID 21 (I): CB 38.348 38.348 37.848 0.500 RESID 21 (I): H 8.100 8.100 8.651 -0.551 RESID 22 (R): N 119.720 119.720 119.673 0.047 RESID 22 (R): HA 3.555 3.555 3.870 -0.315 RESID 22 (R): C 177.320 177.320 178.272 -0.952 RESID 22 (R): CA 59.720 59.720 59.227 0.493 RESID 22 (R): CB 28.932 28.932 29.290 -0.358 RESID 23 (D): N 118.730 118.730 118.727 0.003 RESID 23 (D): HA 4.363 4.363 4.438 -0.075 RESID 23 (D): C 178.330 178.330 178.801 -0.471 RESID 23 (D): CA 56.950 56.950 57.247 -0.297 RESID 23 (D): CB 40.240 40.240 40.893 -0.653 RESID 24 (I): N 121.090 121.090 119.768 1.322 RESID 24 (I): HA 3.796 3.796 3.760 0.036 RESID 24 (I): C 178.250 178.250 177.991 0.259 RESID 24 (I): CA 64.150 64.150 64.849 -0.699 RESID 24 (I): CB 38.480 38.480 38.247 0.233 RESID 24 (I): H 7.910 7.910 8.259 -0.349 RESID 25 (I): N 121.406 121.406 117.393 4.013 RESID 25 (I): HA 3.646 3.646 3.865 -0.219 RESID 25 (I): C 176.800 176.800 176.778 0.022 RESID 25 (I): CA 65.700 65.700 63.112 2.588 RESID 25 (I): CB 38.190 38.190 38.981 -0.791 RESID 25 (I): H 8.476 8.476 8.150 0.326 RESID 26 (G): N 108.900 108.900 105.005 3.895 RESID 26 (G): C 173.710 173.710 172.300 1.410 RESID 26 (G): CA 44.330 44.330 44.808 -0.478 RESID 26 (G): H 8.016 8.016 7.866 0.150 RESID 27 (P): HA 4.338 4.338 4.495 -0.157 RESID 27 (P): C 177.200 177.200 177.026 0.174 RESID 27 (P): CA 64.686 64.686 63.755 0.931 RESID 27 (P): CB 32.200 32.200 32.091 0.109 RESID 28 (E): N 116.295 116.295 117.887 -1.592 RESID 28 (E): HA 4.270 4.270 4.218 0.052 RESID 28 (E): C 176.980 176.980 177.209 -0.229 RESID 28 (E): CA 57.740 57.740 58.332 -0.592 RESID 28 (E): CB 28.670 28.670 29.524 -0.854 RESID 29 (L): N 120.250 120.250 112.706 7.544 RESID 29 (L): HA 4.636 4.636 4.666 -0.030 RESID 29 (L): C 175.770 175.770 176.149 -0.379 RESID 29 (L): CA 55.800 55.800 55.511 0.289 RESID 29 (L): CB 45.100 45.100 43.460 1.640 RESID 29 (L): H 7.940 7.940 7.469 0.471 RESID 30 (V): N 118.693 118.693 121.370 -2.677 RESID 30 (V): HA 4.648 4.648 4.835 -0.186 RESID 30 (V): C 174.347 174.347 175.829 -1.482 RESID 30 (V): CA 60.868 60.868 62.492 -1.624 RESID 30 (V): CB 34.580 34.580 32.803 1.777 RESID 30 (V): H 7.434 7.434 7.987 -0.553 RESID 31 (T): N 123.800 123.800 120.999 2.801 RESID 31 (T): HA 4.362 4.362 4.592 -0.230 RESID 31 (T): C 172.964 172.964 172.683 0.281 RESID 31 (T): CA 61.720 61.720 60.968 0.753 RESID 31 (T): CB 70.485 70.485 70.694 -0.209 RESID 31 (T): H 7.844 7.844 8.472 -0.628 RESID 32 (L): N 127.800 127.800 125.011 2.789 RESID 32 (L): HA 4.684 4.684 5.122 -0.438 RESID 32 (L): C 176.600 176.600 174.614 1.986 RESID 32 (L): CA 55.155 55.155 52.794 2.361 RESID 32 (L): CB 43.850 43.850 44.741 -0.891 RESID 32 (L): H 8.660 8.660 8.158 0.502 RESID 33 (H): N 119.670 119.670 117.656 2.014 RESID 33 (H): HA 4.400 4.400 4.791 -0.391 RESID 33 (H): C 171.667 171.667 173.344 -1.677 RESID 33 (H): CA 55.200 55.200 55.092 0.108 RESID 33 (H): CB 32.200 32.200 31.864 0.336 RESID 33 (H): H 9.060 9.060 8.818 0.242 RESID 34 (N): N 124.068 124.068 123.019 1.049 RESID 34 (N): HA 3.434 3.434 3.909 -0.475 RESID 34 (N): C 178.000 178.000 176.112 1.888 RESID 34 (N): CA 51.429 51.429 51.980 -0.551 RESID 34 (N): CB 38.560 38.560 39.003 -0.443 RESID 34 (N): H 8.780 8.780 8.227 0.553 RESID 35 (L): N 129.040 129.040 126.429 2.611 RESID 35 (L): HA 4.315 4.315 4.146 0.169 RESID 35 (L): C 177.700 177.700 177.902 -0.202 RESID 35 (L): CA 56.480 56.480 56.504 -0.024 RESID 35 (L): CB 42.300 42.300 40.808 1.492 RESID 35 (L): H 8.821 8.821 8.561 0.260 RESID 36 (K): N 121.043 121.043 116.784 4.259 RESID 36 (K): HA 3.880 3.880 3.963 -0.083 RESID 36 (K): C 176.230 176.230 177.061 -0.831 RESID 36 (K): CA 59.420 59.420 58.462 0.958 RESID 36 (K): CB 33.270 33.270 32.466 0.804 RESID 37 (D): N 114.965 114.965 118.124 -3.159 RESID 37 (D): HA 4.777 4.777 4.813 -0.036 RESID 37 (D): C 175.440 175.440 175.618 -0.178 RESID 37 (D): CA 54.711 54.711 54.636 0.075 RESID 37 (D): CB 44.700 44.700 43.650 1.050 RESID 38 (D): N 121.650 121.650 120.912 0.738 RESID 38 (D): HA 4.870 4.870 4.847 0.023 RESID 38 (D): C 174.852 174.852 175.993 -1.141 RESID 38 (D): CA 53.080 53.080 54.740 -1.660 RESID 38 (D): CB 42.110 42.110 42.519 -0.409 RESID 39 (S): N 115.207 115.207 117.701 -2.494 RESID 39 (S): HA 4.585 4.585 4.637 -0.052 RESID 39 (S): C 175.040 175.040 174.178 0.862 RESID 39 (S): CA 54.960 54.960 56.707 -1.747 RESID 39 (S): CB 64.720 64.720 63.543 1.177 RESID 39 (S): H 8.351 8.351 8.562 -0.211 RESID 40 (P): HA 4.005 4.005 4.090 -0.085 RESID 40 (P): C 176.730 176.730 177.739 -1.009 RESID 40 (P): CA 63.900 63.900 63.969 -0.069 RESID 40 (P): CB 31.400 31.400 31.786 -0.386 RESID 41 (K): N 121.150 121.150 119.787 1.363 RESID 41 (K): HA 3.912 3.912 3.972 -0.060 RESID 41 (K): C 179.600 179.600 178.518 1.082 RESID 41 (K): CA 58.200 58.200 59.456 -1.256 RESID 41 (K): CB 32.000 32.000 31.661 0.339 RESID 42 (L): N 118.103 118.103 116.251 1.852 RESID 42 (L): HA 4.037 4.037 4.197 -0.160 RESID 42 (L): C 178.760 178.760 178.801 -0.041 RESID 42 (L): CA 57.180 57.180 57.393 -0.213 RESID 42 (L): CB 41.973 41.973 40.553 1.420 RESID 42 (L): H 7.600 7.600 7.499 0.101 RESID 43 (M): N 118.917 118.917 117.093 1.824 RESID 43 (M): HA 3.750 3.750 4.430 -0.680 RESID 43 (M): C 177.680 177.680 176.877 0.803 RESID 43 (M): CA 59.730 59.730 58.075 1.655 RESID 43 (M): CB 32.700 32.700 31.849 0.851 RESID 43 (M): H 8.202 8.202 7.999 0.203 RESID 44 (E): N 110.924 110.924 117.742 -6.818 RESID 44 (E): HA 3.740 3.740 4.245 -0.505 RESID 44 (E): C 178.130 178.130 179.066 -0.936 RESID 44 (E): CA 59.400 59.400 58.208 1.192 RESID 44 (E): CB 29.550 29.550 29.892 -0.342 RESID 45 (Q): N 115.756 115.756 118.766 -3.010 RESID 45 (Q): HA 4.183 4.183 4.051 0.132 RESID 45 (Q): C 175.414 175.414 177.197 -1.783 RESID 45 (Q): CA 56.180 56.180 57.598 -1.418 RESID 45 (Q): CB 28.600 28.600 29.176 -0.576 RESID 45 (Q): H 7.516 7.516 7.581 -0.065 RESID 46 (Y): N 117.860 117.860 118.746 -0.886 RESID 46 (Y): HA 4.663 4.663 4.370 0.293 RESID 46 (Y): C 175.500 175.500 176.959 -1.459 RESID 46 (Y): CA 58.486 58.486 59.413 -0.927 RESID 46 (Y): CB 41.470 41.470 38.371 3.099 RESID 46 (Y): H 6.996 6.996 7.328 -0.332 RESID 47 (D): N 121.683 121.683 122.826 -1.143 RESID 47 (D): HA 4.700 4.700 4.648 0.052 RESID 47 (D): C 175.610 175.610 175.008 0.602 RESID 47 (D): CA 56.700 56.700 56.069 0.631 RESID 47 (D): CB 43.000 43.000 41.685 1.315 RESID 48 (V): N 118.628 118.628 116.434 2.194 RESID 48 (V): HA 5.034 5.034 4.923 0.111 RESID 48 (V): C 174.190 174.190 174.073 0.117 RESID 48 (V): CA 60.190 60.190 60.552 -0.362 RESID 48 (V): CB 36.100 36.100 35.649 0.451 RESID 48 (V): H 7.628 7.628 7.360 0.268 RESID 49 (L): N 128.190 128.190 124.858 3.332 RESID 49 (L): HA 5.603 5.603 5.416 0.187 RESID 49 (L): C 174.880 174.880 175.734 -0.854 RESID 49 (L): CA 52.240 52.240 52.776 -0.536 RESID 49 (L): CB 45.340 45.340 45.536 -0.196 RESID 49 (L): H 9.407 9.407 9.124 0.283 RESID 50 (I): N 124.550 124.550 120.635 3.915 RESID 50 (I): HA 5.700 5.700 5.000 0.700 RESID 50 (I): C 175.300 175.300 174.716 0.584 RESID 50 (I): CA 59.864 59.864 60.981 -1.117 RESID 50 (I): CB 40.250 40.250 40.727 -0.477 RESID 50 (I): H 9.238 9.238 9.061 0.177 RESID 51 (L): N 127.460 127.460 128.395 -0.935 RESID 51 (L): HA 6.185 6.185 5.815 0.370 RESID 51 (L): C 174.544 174.544 175.921 -1.377 RESID 51 (L): CA 52.820 52.820 53.647 -0.827 RESID 51 (L): CB 43.637 43.637 45.867 -2.230 RESID 51 (L): H 9.228 9.228 9.041 0.187 RESID 52 (G): N 107.760 107.760 111.772 -4.012 RESID 52 (G): C 174.710 174.710 172.517 2.193 RESID 52 (G): CA 43.870 43.870 43.872 -0.002 RESID 52 (G): H 8.860 8.860 9.029 -0.169 RESID 53 (I): N 123.890 123.890 120.376 3.514 RESID 53 (I): HA 5.270 5.270 4.817 0.453 RESID 53 (I): C 172.630 172.630 173.236 -0.606 RESID 53 (I): CA 56.680 56.680 56.643 0.037 RESID 53 (I): CB 44.160 44.160 40.297 3.863 RESID 53 (I): H 8.458 8.458 7.991 0.467 RESID 54 (P): HA 5.388 5.388 4.889 0.499 RESID 54 (P): C 175.000 175.000 176.602 -1.602 RESID 54 (P): CA 61.600 61.600 61.870 -0.270 RESID 54 (P): CB 32.300 32.300 33.040 -0.740 RESID 55 (T): N 112.754 112.754 117.872 -5.118 RESID 55 (T): HA 4.452 4.452 4.843 -0.391 RESID 55 (T): C 172.480 172.480 174.081 -1.601 RESID 55 (T): CA 62.350 62.350 62.624 -0.274 RESID 55 (T): CB 70.230 70.230 70.262 -0.032 RESID 55 (T): H 6.523 6.523 8.047 -1.524 RESID 56 (W): N 130.044 130.044 126.520 3.524 RESID 56 (W): HA 2.715 2.715 4.554 -1.839 RESID 56 (W): C 172.890 172.890 175.088 -2.198 RESID 56 (W): CA 56.650 56.650 56.627 0.023 RESID 56 (W): CB 33.000 33.000 32.132 0.868 RESID 56 (W): H 8.450 8.450 8.723 -0.273 RESID 57 (D): N 115.275 115.275 120.613 -5.338 RESID 57 (D): HA 4.352 4.352 3.866 0.486 RESID 57 (D): C 173.660 173.660 174.616 -0.956 RESID 57 (D): CA 56.230 56.230 55.421 0.809 RESID 57 (D): CB 40.170 40.170 39.983 0.187 RESID 58 (F): N 112.840 112.840 116.009 -3.169 RESID 58 (F): HA 3.324 3.324 3.620 -0.296 RESID 58 (F): C 175.730 175.730 176.235 -0.505 RESID 58 (F): CA 58.823 58.823 57.624 1.199 RESID 58 (F): CB 34.754 34.754 36.926 -2.172 RESID 58 (F): H 7.640 7.640 7.323 0.317 RESID 59 (G): N 104.940 104.940 107.079 -2.139 RESID 59 (G): C 173.750 173.750 174.402 -0.652 RESID 59 (G): CA 46.290 46.290 45.293 0.997 RESID 59 (G): H 8.024 8.024 8.817 -0.793 RESID 60 (E): N 120.045 120.045 119.111 0.934 RESID 60 (E): HA 4.413 4.413 4.642 -0.229 RESID 60 (E): C 176.050 176.050 175.795 0.255 RESID 60 (E): CA 54.620 54.620 54.470 0.150 RESID 60 (E): CB 30.610 30.610 31.925 -1.315 RESID 61 (I): N 120.790 120.790 119.655 1.135 RESID 61 (I): HA 3.467 3.467 4.305 -0.838 RESID 61 (I): C 175.130 175.130 176.156 -1.026 RESID 61 (I): CA 61.547 61.547 60.508 1.039 RESID 61 (I): CB 38.850 38.850 39.734 -0.884 RESID 61 (I): H 8.200 8.200 8.263 -0.063 RESID 62 (Q): N 124.520 124.520 124.394 0.126 RESID 62 (Q): HA 3.956 3.956 4.135 -0.179 RESID 62 (Q): C 177.160 177.160 176.951 0.209 RESID 62 (Q): CA 57.610 57.610 55.640 1.970 RESID 62 (Q): CB 27.650 27.650 30.191 -2.541 RESID 62 (Q): H 5.667 5.667 8.823 -3.156 RESID 63 (E): N 124.570 124.570 125.731 -1.161 RESID 63 (E): HA 3.986 3.986 4.182 -0.196 RESID 63 (E): C 177.300 177.300 177.132 0.168 RESID 63 (E): CA 60.720 60.720 58.956 1.764 RESID 63 (E): CB 30.120 30.120 29.209 0.911 RESID 64 (D): N 119.060 119.060 119.618 -0.558 RESID 64 (D): HA 4.620 4.620 4.401 0.219 RESID 64 (D): C 179.180 179.180 177.263 1.917 RESID 64 (D): CA 57.950 57.950 56.919 1.032 RESID 64 (D): CB 40.950 40.950 40.135 0.815 RESID 65 (W): N 121.070 121.070 120.914 0.156 RESID 65 (W): HA 4.340 4.340 4.519 -0.179 RESID 65 (W): C 178.970 178.970 178.082 0.888 RESID 65 (W): CA 60.820 60.820 60.657 0.163 RESID 65 (W): CB 30.400 30.400 30.556 -0.156 RESID 65 (W): H 7.350 7.350 8.047 -0.697 RESID 66 (E): N 120.900 120.900 119.081 1.819 RESID 66 (E): HA 3.840 3.840 3.859 -0.019 RESID 66 (E): C 178.750 178.750 179.121 -0.371 RESID 66 (E): CA 60.000 60.000 59.519 0.481 RESID 66 (E): CB 28.860 28.860 29.283 -0.423 RESID 67 (A): N 119.130 119.130 119.892 -0.762 RESID 67 (A): HA 4.253 4.253 4.234 0.019 RESID 67 (A): C 179.410 179.410 179.143 0.267 RESID 67 (A): CA 54.580 54.580 54.764 -0.184 RESID 67 (A): CB 18.810 18.810 18.949 -0.139 RESID 67 (A): H 7.640 7.640 8.152 -0.512 RESID 68 (V): N 106.845 106.845 111.868 -5.023 RESID 68 (V): HA 4.810 4.810 4.490 0.320 RESID 68 (V): C 176.750 176.750 176.865 -0.115 RESID 68 (V): CA 59.610 59.610 62.582 -2.972 RESID 68 (V): CB 32.620 32.620 32.658 -0.039 RESID 68 (V): H 7.219 7.219 7.543 -0.324 RESID 69 (W): N 127.630 127.630 123.685 3.945 RESID 69 (W): HA 4.238 4.238 4.306 -0.068 RESID 69 (W): C 178.670 178.670 177.276 1.394 RESID 69 (W): CA 61.220 61.220 62.038 -0.818 RESID 69 (W): CB 31.630 31.630 29.477 2.153 RESID 69 (W): H 7.832 7.832 8.524 -0.692 RESID 70 (D): N 114.544 114.544 118.193 -3.649 RESID 70 (D): HA 4.522 4.522 4.456 0.066 RESID 70 (D): C 178.670 178.670 178.996 -0.326 RESID 70 (D): CA 56.000 56.000 57.209 -1.209 RESID 70 (D): CB 39.850 39.850 40.997 -1.147 RESID 71 (Q): N 120.040 120.040 119.452 0.588 RESID 71 (Q): HA 4.184 4.184 4.117 0.067 RESID 71 (Q): C 178.910 178.910 178.807 0.103 RESID 71 (Q): CA 57.610 57.610 58.353 -0.743 RESID 71 (Q): CB 29.100 29.100 28.842 0.258 RESID 71 (Q): H 7.995 7.995 7.713 0.282 RESID 72 (L): N 117.400 117.400 119.623 -2.223 RESID 72 (L): HA 3.813 3.813 3.936 -0.123 RESID 72 (L): C 178.650 178.650 178.150 0.500 RESID 72 (L): CA 57.200 57.200 57.268 -0.068 RESID 72 (L): CB 41.410 41.410 41.247 0.163 RESID 72 (L): H 7.450 7.450 7.766 -0.316 RESID 73 (D): N 115.750 115.750 118.494 -2.744 RESID 73 (D): HA 4.168 4.168 4.423 -0.255 RESID 73 (D): C 177.560 177.560 177.450 0.110 RESID 73 (D): CA 57.400 57.400 56.762 0.638 RESID 73 (D): CB 40.100 40.100 41.213 -1.113 RESID 74 (D): N 117.223 117.223 119.930 -2.707 RESID 74 (D): HA 4.703 4.703 4.581 0.122 RESID 74 (D): C 176.388 176.388 177.027 -0.639 RESID 74 (D): CA 54.500 54.500 55.063 -0.563 RESID 74 (D): CB 41.700 41.700 41.579 0.121 RESID 75 (L): N 118.316 118.316 119.379 -1.063 RESID 75 (L): HA 4.285 4.285 4.376 -0.091 RESID 75 (L): C 176.820 176.820 175.765 1.055 RESID 75 (L): CA 54.400 54.400 54.413 -0.013 RESID 75 (L): CB 43.280 43.280 42.507 0.773 RESID 75 (L): H 6.960 6.960 7.298 -0.338 RESID 76 (N): N 123.045 123.045 118.076 4.969 RESID 76 (N): HA 4.890 4.890 4.786 0.104 RESID 76 (N): C 174.950 174.950 174.750 0.200 RESID 76 (N): CA 52.050 52.050 52.657 -0.607 RESID 76 (N): CB 37.500 37.500 38.565 -1.065 RESID 76 (N): H 9.890 9.890 8.752 1.138 RESID 77 (L): N 123.494 123.494 123.543 -0.049 RESID 77 (L): HA 4.370 4.370 4.547 -0.177 RESID 77 (L): C 175.040 175.040 176.119 -1.079 RESID 77 (L): CA 52.250 52.250 53.260 -1.010 RESID 77 (L): CB 42.900 42.900 42.247 0.653 RESID 77 (L): H 8.730 8.730 8.098 0.632 RESID 78 (E): N 120.870 120.870 121.335 -0.465 RESID 78 (E): HA 3.900 3.900 4.294 -0.394 RESID 78 (E): C 178.660 178.660 177.772 0.888 RESID 78 (E): CA 58.760 58.760 57.435 1.325 RESID 78 (E): CB 29.400 29.400 29.160 0.240 RESID 79 (G): N 113.240 113.240 113.928 -0.688 RESID 79 (G): C 174.460 174.460 174.251 0.209 RESID 79 (G): CA 45.430 45.430 45.399 0.031 RESID 79 (G): H 8.474 8.474 8.873 -0.399 RESID 80 (K): N 120.295 120.295 119.920 0.375 RESID 80 (K): HA 4.358 4.358 4.616 -0.258 RESID 80 (K): C 175.360 175.360 176.193 -0.833 RESID 80 (K): CA 56.970 56.970 55.837 1.133 RESID 80 (K): CB 33.200 33.200 33.922 -0.722 RESID 81 (I): N 122.400 122.400 122.423 -0.023 RESID 81 (I): HA 4.793 4.793 4.574 0.219 RESID 81 (I): C 174.760 174.760 175.638 -0.878 RESID 81 (I): CA 59.830 59.830 61.692 -1.862 RESID 81 (I): CB 38.700 38.700 38.707 -0.007 RESID 81 (I): H 7.400 7.400 7.825 -0.425 RESID 82 (V): N 127.840 127.840 126.055 1.785 RESID 82 (V): HA 5.262 5.262 4.997 0.265 RESID 82 (V): C 172.724 172.724 174.338 -1.614 RESID 82 (V): CA 60.410 60.410 60.354 0.056 RESID 82 (V): CB 35.400 35.400 34.956 0.444 RESID 82 (V): H 8.790 8.790 8.724 0.066 RESID 83 (A): N 131.347 131.347 130.522 0.825 RESID 83 (A): HA 5.382 5.382 5.319 0.063 RESID 83 (A): C 175.750 175.750 176.517 -0.767 RESID 83 (A): CA 49.870 49.870 50.048 -0.178 RESID 83 (A): CB 23.450 23.450 20.788 2.663 RESID 83 (A): H 9.300 9.300 8.967 0.333 RESID 84 (L): N 124.200 124.200 126.702 -2.502 RESID 84 (L): HA 5.520 5.520 5.636 -0.116 RESID 84 (L): C 175.760 175.760 176.804 -1.044 RESID 84 (L): CA 53.500 53.500 53.901 -0.401 RESID 84 (L): CB 44.900 44.900 43.332 1.568 RESID 84 (L): H 10.287 10.287 8.891 1.396 RESID 85 (Y): N 115.912 115.912 119.174 -3.262 RESID 85 (Y): HA 4.960 4.960 5.363 -0.403 RESID 85 (Y): C 172.372 172.372 173.737 -1.365 RESID 85 (Y): CA 56.100 56.100 55.234 0.866 RESID 85 (Y): CB 43.030 43.030 41.509 1.521 RESID 85 (Y): H 9.257 9.257 8.760 0.497 RESID 86 (G): N 107.800 107.800 105.479 2.321 RESID 86 (G): C 170.330 170.330 171.493 -1.163 RESID 86 (G): CA 44.370 44.370 44.792 -0.422 RESID 86 (G): H 9.027 9.027 8.581 0.446 RESID 87 (L): N 123.458 123.458 118.526 4.932 RESID 87 (L): HA 5.465 5.465 5.274 0.191 RESID 87 (L): C 178.100 178.100 175.888 2.212 RESID 87 (L): CA 53.590 53.590 52.914 0.676 RESID 87 (L): CB 45.340 45.340 45.525 -0.185 RESID 87 (L): H 6.580 6.580 7.839 -1.259 RESID 88 (G): N 108.966 108.966 107.459 1.507 RESID 88 (G): C 172.820 172.820 171.544 1.276 RESID 88 (G): CA 46.660 46.660 45.048 1.612 RESID 88 (G): H 8.070 8.070 8.424 -0.354 RESID 89 (D): N 121.150 121.150 119.120 2.030 RESID 89 (D): HA 5.246 5.246 5.567 -0.321 RESID 89 (D): C 176.220 176.220 176.918 -0.698 RESID 89 (D): CA 52.470 52.470 52.986 -0.516 RESID 89 (D): CB 42.480 42.480 43.017 -0.537 RESID 90 (Q): N 123.970 123.970 125.906 -1.936 RESID 90 (Q): HA 3.488 3.488 4.083 -0.595 RESID 90 (Q): C 173.646 173.646 176.794 -3.148 RESID 90 (Q): CA 58.310 58.310 58.056 0.254 RESID 90 (Q): CB 28.210 28.210 28.964 -0.754 RESID 90 (Q): H 8.623 8.623 9.424 -0.801 RESID 91 (L): N 118.017 118.017 119.723 -1.706 RESID 91 (L): HA 4.375 4.375 4.178 0.197 RESID 91 (L): C 180.160 180.160 178.885 1.275 RESID 91 (L): CA 56.060 56.060 56.606 -0.546 RESID 91 (L): CB 41.550 41.550 41.896 -0.346 RESID 91 (L): H 7.046 7.046 8.047 -1.001 RESID 92 (G): N 110.028 110.028 106.200 3.828 RESID 92 (G): C 174.912 174.912 174.827 0.085 RESID 92 (G): CA 46.180 46.180 45.767 0.413 RESID 92 (G): H 9.238 9.238 8.699 0.539 RESID 93 (Y): N 115.910 115.910 119.225 -3.315 RESID 93 (Y): HA 5.009 5.009 5.309 -0.300 RESID 93 (Y): C 176.850 176.850 176.819 0.031 RESID 93 (Y): CA 56.730 56.730 56.526 0.204 RESID 93 (Y): CB 38.130 38.130 39.029 -0.899 RESID 93 (Y): H 6.962 6.962 8.031 -1.069 RESID 94 (G): N 111.630 111.630 110.734 0.896 RESID 94 (G): C 177.777 177.777 175.908 1.869 RESID 94 (G): CA 50.030 50.030 47.276 2.754 RESID 94 (G): H 7.835 7.835 8.030 -0.195 RESID 95 (E): N 122.450 122.450 120.228 2.222 RESID 95 (E): HA 3.918 3.918 3.914 0.004 RESID 95 (E): C 175.300 175.300 176.899 -1.599 RESID 95 (E): CA 58.100 58.100 58.367 -0.267 RESID 95 (E): CB 27.511 27.511 28.113 -0.602 RESID 96 (W): N 118.790 118.790 117.526 1.264 RESID 96 (W): HA 5.444 5.444 4.936 0.508 RESID 96 (W): C 179.280 179.280 175.839 3.441 RESID 96 (W): CA 57.015 57.015 55.915 1.100 RESID 96 (W): CB 30.020 30.020 29.975 0.045 RESID 96 (W): H 8.070 8.070 8.197 -0.127 RESID 97 (F): N 128.067 128.067 123.549 4.518 RESID 97 (F): HA 5.305 5.305 4.310 0.995 RESID 97 (F): C 173.227 173.227 175.975 -2.748 RESID 97 (F): CA 56.720 56.720 59.399 -2.679 RESID 97 (F): CB 39.940 39.940 39.545 0.395 RESID 97 (F): H 7.165 7.165 8.287 -1.122 RESID 98 (L): N 114.306 114.306 124.237 -9.931 RESID 98 (L): HA 3.490 3.490 3.625 -0.135 RESID 98 (L): C 179.365 179.365 177.457 1.908 RESID 98 (L): CA 55.460 55.460 55.701 -0.241 RESID 98 (L): CB 38.230 38.230 38.895 -0.665 RESID 98 (L): H 7.453 7.453 8.613 -1.160 RESID 99 (D): N 122.354 122.354 120.410 1.944 RESID 99 (D): HA 3.933 3.933 4.303 -0.370 RESID 99 (D): C 178.800 178.800 177.164 1.636 RESID 99 (D): CA 59.180 59.180 57.733 1.446 RESID 99 (D): CB 40.430 40.430 41.413 -0.983 RESID 100 (A): N 118.568 118.568 121.961 -3.393 RESID 100 (A): HA 3.840 3.840 4.065 -0.225 RESID 100 (A): C 178.500 178.500 179.273 -0.773 RESID 100 (A): CA 54.916 54.916 54.976 -0.060 RESID 100 (A): CB 19.660 19.660 18.380 1.280 RESID 100 (A): H 8.682 8.682 7.865 0.817 RESID 101 (L): N 118.815 118.815 120.570 -1.755 RESID 101 (L): HA 3.680 3.680 3.984 -0.304 RESID 101 (L): C 178.930 178.930 178.819 0.111 RESID 101 (L): CA 57.700 57.700 57.781 -0.081 RESID 101 (L): CB 42.400 42.400 41.559 0.842 RESID 101 (L): H 6.637 6.637 7.676 -1.039 RESID 102 (G): N 103.700 103.700 106.405 -2.705 RESID 102 (G): C 175.530 175.530 176.160 -0.630 RESID 102 (G): CA 48.000 48.000 47.223 0.777 RESID 102 (G): H 7.330 7.330 7.821 -0.491 RESID 103 (M): N 120.330 120.330 121.619 -1.289 RESID 103 (M): HA 4.254 4.254 4.203 0.051 RESID 103 (M): C 179.688 179.688 178.620 1.068 RESID 103 (M): CA 59.615 59.615 59.600 0.015 RESID 103 (M): CB 33.290 33.290 32.607 0.683 RESID 103 (M): H 8.407 8.407 7.958 0.449 RESID 104 (L): N 123.450 123.450 119.611 3.839 RESID 104 (L): HA 4.196 4.196 3.709 0.487 RESID 104 (L): C 177.620 177.620 178.764 -1.144 RESID 104 (L): CA 57.970 57.970 57.822 0.148 RESID 104 (L): CB 41.300 41.300 41.270 0.030 RESID 104 (L): H 8.330 8.330 8.623 -0.293 RESID 105 (H): N 119.040 119.040 119.216 -0.176 RESID 105 (H): HA 3.877 3.877 4.062 -0.185 RESID 105 (H): C 177.100 177.100 177.037 0.063 RESID 105 (H): CA 60.970 60.970 60.833 0.137 RESID 105 (H): CB 28.593 28.593 29.854 -1.261 RESID 105 (H): H 8.050 8.050 8.350 -0.300 RESID 106 (D): N 119.950 119.950 119.584 0.366 RESID 106 (D): HA 4.330 4.330 4.525 -0.195 RESID 106 (D): C 179.300 179.300 178.357 0.943 RESID 106 (D): CA 57.810 57.810 56.707 1.103 RESID 106 (D): CB 40.400 40.400 41.257 -0.857 RESID 107 (K): N 122.060 122.060 120.181 1.879 RESID 107 (K): HA 4.133 4.133 4.062 0.071 RESID 107 (K): C 178.100 178.100 178.379 -0.279 RESID 107 (K): CA 58.200 58.200 58.484 -0.284 RESID 107 (K): CB 32.360 32.360 32.160 0.200 RESID 108 (L): N 115.610 115.610 115.626 -0.016 RESID 108 (L): HA 4.068 4.068 4.371 -0.303 RESID 108 (L): C 178.866 178.866 178.066 0.800 RESID 108 (L): CA 55.954 55.954 55.725 0.229 RESID 108 (L): CB 42.160 42.160 42.339 -0.179 RESID 108 (L): H 7.828 7.828 8.104 -0.276 RESID 109 (S): N 116.362 116.362 116.004 0.358 RESID 109 (S): HA 4.299 4.299 4.339 -0.040 RESID 109 (S): C 175.660 175.660 176.582 -0.922 RESID 109 (S): CA 62.350 62.350 61.260 1.090 RESID 109 (S): CB 62.815 62.815 62.947 -0.132 RESID 109 (S): H 8.278 8.278 8.487 -0.209 RESID 110 (T): N 110.230 110.230 115.658 -5.428 RESID 110 (T): HA 4.615 4.615 4.255 0.360 RESID 110 (T): C 175.990 175.990 175.646 0.344 RESID 110 (T): CA 62.090 62.090 63.983 -1.893 RESID 110 (T): CB 68.800 68.800 68.718 0.082 RESID 110 (T): H 7.211 7.211 7.701 -0.490 RESID 111 (K): N 119.900 119.900 120.062 -0.162 RESID 111 (K): HA 4.512 4.512 4.340 0.172 RESID 111 (K): C 176.916 176.916 176.553 0.363 RESID 111 (K): CA 55.654 55.654 55.488 0.166 RESID 111 (K): CB 30.843 30.843 32.067 -1.224 RESID 112 (G): N 107.910 107.910 108.013 -0.103 RESID 112 (G): C 176.250 176.250 173.929 2.321 RESID 112 (G): CA 47.040 47.040 45.570 1.470 RESID 112 (G): H 8.366 8.366 7.694 0.672 RESID 113 (V): N 113.530 113.530 114.844 -1.314 RESID 113 (V): HA 4.474 4.474 4.464 0.010 RESID 113 (V): C 174.630 174.630 174.704 -0.074 RESID 113 (V): CA 59.450 59.450 60.584 -1.134 RESID 113 (V): CB 32.550 32.550 32.876 -0.326 RESID 113 (V): H 6.903 6.903 6.939 -0.036 RESID 114 (K): N 123.020 123.020 119.586 3.434 RESID 114 (K): HA 4.505 4.505 4.582 -0.077 RESID 114 (K): C 175.000 175.000 174.705 0.295 RESID 114 (K): CA 54.200 54.200 54.446 -0.246 RESID 114 (K): CB 33.340 33.340 34.623 -1.283 RESID 115 (F): N 123.290 123.290 121.580 1.710 RESID 115 (F): HA 5.713 5.713 5.637 0.076 RESID 115 (F): C 177.605 177.605 176.340 1.265 RESID 115 (F): CA 58.610 58.610 56.955 1.655 RESID 115 (F): CB 41.000 41.000 41.235 -0.235 RESID 115 (F): H 8.494 8.494 8.607 -0.113 RESID 116 (V): N 115.790 115.790 114.781 1.009 RESID 116 (V): HA 4.492 4.492 4.485 0.007 RESID 116 (V): C 175.414 175.414 176.026 -0.612 RESID 116 (V): CA 58.986 58.986 59.161 -0.175 RESID 116 (V): CB 34.100 34.100 34.749 -0.650 RESID 116 (V): H 8.889 8.889 8.341 0.548 RESID 117 (G): N 108.300 108.300 108.072 0.228 RESID 117 (G): C 176.180 176.180 174.697 1.483 RESID 117 (G): CA 47.800 47.800 45.450 2.350 RESID 117 (G): H 9.810 9.810 8.671 1.139 RESID 118 (Y): N 120.050 120.050 119.927 0.123 RESID 118 (Y): HA 4.954 4.954 4.684 0.270 RESID 118 (Y): C 177.450 177.450 175.915 1.535 RESID 118 (Y): CA 56.240 56.240 59.233 -2.993 RESID 118 (Y): CB 36.110 36.110 39.222 -3.112 RESID 118 (Y): H 8.592 8.592 7.370 1.222 RESID 119 (W): N 125.500 125.500 121.295 4.205 RESID 119 (W): HA 6.028 6.028 5.186 0.842 RESID 119 (W): C 173.090 173.090 174.177 -1.087 RESID 119 (W): CA 53.900 53.900 54.445 -0.545 RESID 119 (W): CB 36.250 36.250 33.722 2.528 RESID 119 (W): H 7.926 7.926 8.278 -0.352 RESID 120 (P): HA 4.810 4.810 4.883 -0.073 RESID 120 (P): CA 63.680 63.680 62.777 0.903 RESID 120 (P): CB 32.250 32.250 32.730 -0.480 RESID 121 (T): N 109.114 109.114 112.624 -3.510 RESID 121 (T): HA 4.142 4.142 3.542 0.600 RESID 121 (T): C 176.300 176.300 175.174 1.126 RESID 121 (T): CA 61.230 61.230 61.683 -0.453 RESID 121 (T): CB 69.890 69.890 68.088 1.802 RESID 121 (T): H 7.356 7.356 8.328 -0.972 RESID 122 (E): N 123.980 123.980 121.667 2.313 RESID 122 (E): HA 4.238 4.238 4.016 0.222 RESID 122 (E): C 177.830 177.830 177.599 0.231 RESID 122 (E): CA 58.230 58.230 57.372 0.858 RESID 122 (E): CB 29.770 29.770 29.945 -0.175 RESID 123 (G): N 114.570 114.570 111.805 2.765 RESID 123 (G): C 173.700 173.700 173.678 0.022 RESID 123 (G): CA 45.400 45.400 45.523 -0.123 RESID 123 (G): H 9.181 9.181 8.866 0.315 RESID 124 (Y): N 118.923 118.923 118.952 -0.029 RESID 124 (Y): HA 5.310 5.310 4.861 0.449 RESID 124 (Y): C 175.680 175.680 174.522 1.158 RESID 124 (Y): CA 56.470 56.470 57.483 -1.013 RESID 124 (Y): CB 41.000 41.000 42.784 -1.784 RESID 124 (Y): H 7.877 7.877 7.563 0.314 RESID 125 (E): N 124.890 124.890 122.239 2.651 RESID 125 (E): HA 4.700 4.700 4.721 -0.021 RESID 125 (E): C 172.880 172.880 175.203 -2.323 RESID 125 (E): CA 55.430 55.430 55.799 -0.369 RESID 125 (E): CB 31.420 31.420 32.045 -0.625 RESID 126 (F): N 119.166 119.166 120.776 -1.610 RESID 126 (F): HA 4.809 4.809 4.582 0.227 RESID 126 (F): C 173.750 173.750 174.390 -0.640 RESID 126 (F): CA 56.790 56.790 58.069 -1.279 RESID 126 (F): CB 40.050 40.050 39.347 0.703 RESID 126 (F): H 7.716 7.716 7.959 -0.243 RESID 127 (T): N 106.800 106.800 115.001 -8.201 RESID 127 (T): HA 4.400 4.400 3.359 1.041 RESID 127 (T): C 175.300 175.300 174.199 1.101 RESID 127 (T): CA 61.100 61.100 62.916 -1.816 RESID 127 (T): CB 70.600 70.600 67.602 2.998 RESID 127 (T): H 7.220 7.220 6.529 0.691 RESID 128 (S): N 118.360 118.360 116.116 2.244 RESID 128 (S): HA 4.680 4.680 4.518 0.162 RESID 128 (S): C 175.720 175.720 174.088 1.632 RESID 128 (S): CA 56.250 56.250 56.601 -0.351 RESID 128 (S): CB 65.635 65.635 64.171 1.464 RESID 128 (S): H 7.411 7.411 8.131 -0.720 RESID 129 (P): HA 4.775 4.775 4.625 0.150 RESID 129 (P): CA 62.500 62.500 64.327 -1.827 RESID 129 (P): CB 32.400 32.400 32.242 0.158 RESID 130 (K): N 122.014 122.014 120.030 1.984 RESID 130 (K): HA 4.233 4.233 4.373 -0.140 RESID 130 (K): CA 61.700 61.700 58.383 3.317 RESID 130 (K): CB 30.570 30.570 31.179 -0.609 RESID 131 (P): HA 4.518 4.518 4.578 -0.060 RESID 131 (P): C 174.000 174.000 175.235 -1.235 RESID 131 (P): CA 64.700 64.700 62.455 2.245 RESID 131 (P): CB 31.200 31.200 30.314 0.886 RESID 132 (V): N 113.260 113.260 116.927 -3.667 RESID 132 (V): HA 5.200 5.200 4.960 0.240 RESID 132 (V): C 175.210 175.210 174.981 0.229 RESID 132 (V): CA 59.620 59.620 60.006 -0.386 RESID 132 (V): CB 34.980 34.980 35.867 -0.888 RESID 132 (V): H 6.697 6.697 7.658 -0.961 RESID 133 (I): N 119.940 119.940 117.410 2.530 RESID 133 (I): HA 4.380 4.380 4.528 -0.148 RESID 133 (I): C 175.440 175.440 175.255 0.185 RESID 133 (I): CA 60.450 60.450 59.004 1.446 RESID 133 (I): CB 42.100 42.100 40.036 2.064 RESID 133 (I): H 8.756 8.756 8.765 -0.009 RESID 134 (A): N 122.632 122.632 123.892 -1.260 RESID 134 (A): HA 3.960 3.960 3.881 0.079 RESID 134 (A): C 178.312 178.312 177.216 1.096 RESID 134 (A): CA 53.080 53.080 54.579 -1.499 RESID 134 (A): CB 16.836 16.836 17.209 -0.373 RESID 134 (A): H 8.523 8.523 8.466 0.057 RESID 135 (D): N 117.366 117.366 122.696 -5.330 RESID 135 (D): HA 4.252 4.252 4.662 -0.410 RESID 135 (D): C 176.387 176.387 176.642 -0.255 RESID 135 (D): CA 55.210 55.210 53.360 1.850 RESID 135 (D): CB 39.700 39.700 41.241 -1.541 RESID 136 (G): N 104.310 104.310 108.058 -3.748 RESID 136 (G): C 174.922 174.922 174.959 -0.037 RESID 136 (G): CA 45.100 45.100 45.388 -0.288 RESID 136 (G): H 7.610 7.610 8.336 -0.726 RESID 137 (Q): N 118.784 118.784 117.845 0.939 RESID 137 (Q): HA 4.055 4.055 4.447 -0.392 RESID 137 (Q): C 176.390 176.390 175.490 0.900 RESID 137 (Q): CA 57.640 57.640 55.855 1.785 RESID 137 (Q): CB 30.230 30.230 30.232 -0.002 RESID 137 (Q): H 7.870 7.870 7.863 0.007 RESID 138 (L): N 118.040 118.040 116.034 2.006 RESID 138 (L): HA 4.987 4.987 5.060 -0.073 RESID 138 (L): C 175.913 175.913 175.251 0.662 RESID 138 (L): CA 53.600 53.600 53.179 0.421 RESID 138 (L): CB 46.400 46.400 44.899 1.501 RESID 138 (L): H 7.356 7.356 7.228 0.128 RESID 139 (F): N 119.060 119.060 119.239 -0.179 RESID 139 (F): HA 5.310 5.310 5.056 0.254 RESID 139 (F): C 178.780 178.780 177.851 0.929 RESID 139 (F): CA 56.850 56.850 57.885 -1.035 RESID 139 (F): CB 43.460 43.460 39.785 3.675 RESID 139 (F): H 10.094 10.094 9.035 1.059 RESID 140 (V): N 109.690 109.690 117.499 -7.809 RESID 140 (V): HA 3.481 3.481 3.913 -0.432 RESID 140 (V): C 172.790 172.790 175.586 -2.796 RESID 140 (V): CA 62.000 62.000 63.380 -1.379 RESID 140 (V): CB 30.550 30.550 31.684 -1.134 RESID 140 (V): H 7.470 7.470 8.288 -0.818 RESID 141 (G): N 107.060 107.060 105.141 1.919 RESID 141 (G): C 171.513 171.513 172.632 -1.119 RESID 141 (G): CA 45.430 45.430 44.365 1.065 RESID 141 (G): H 7.137 7.137 7.390 -0.253 RESID 142 (L): N 117.863 117.863 120.696 -2.833 RESID 142 (L): HA 2.975 2.975 4.131 -1.156 RESID 142 (L): C 173.640 173.640 175.191 -1.551 RESID 142 (L): CA 55.920 55.920 54.794 1.126 RESID 142 (L): CB 37.550 37.550 42.139 -4.589 RESID 142 (L): H 7.517 7.517 7.773 -0.256 RESID 143 (A): N 126.990 126.990 129.064 -2.074 RESID 143 (A): HA 4.277 4.277 4.306 -0.029 RESID 143 (A): C 175.730 175.730 176.145 -0.415 RESID 143 (A): CA 49.440 49.440 50.328 -0.888 RESID 143 (A): CB 23.310 23.310 19.216 4.094 RESID 143 (A): H 5.186 5.186 8.298 -3.112 RESID 144 (L): N 125.477 125.477 124.492 0.985 RESID 144 (L): HA 4.780 4.780 4.876 -0.096 RESID 144 (L): C 174.473 174.473 175.729 -1.256 RESID 144 (L): CA 53.240 53.240 53.715 -0.475 RESID 144 (L): CB 45.300 45.300 45.172 0.128 RESID 144 (L): H 8.758 8.758 8.147 0.611 RESID 145 (D): N 118.915 118.915 120.852 -1.937 RESID 145 (D): HA 5.532 5.532 5.295 0.236 RESID 145 (D): C 176.470 176.470 175.785 0.685 RESID 145 (D): CA 52.630 52.630 52.602 0.028 RESID 145 (D): CB 43.000 43.000 43.658 -0.658 RESID 146 (E): N 124.813 124.813 124.910 -0.097 RESID 146 (E): HA 4.376 4.376 4.667 -0.291 RESID 146 (E): C 177.290 177.290 175.800 1.490 RESID 146 (E): CA 56.120 56.120 55.468 0.652 RESID 146 (E): CB 30.150 30.150 29.604 0.546 RESID 147 (T): N 118.328 118.328 114.077 4.251 RESID 147 (T): HA 4.200 4.200 4.292 -0.092 RESID 147 (T): C 175.683 175.683 175.146 0.537 RESID 147 (T): CA 66.250 66.250 62.944 3.306 RESID 147 (T): CB 69.600 69.600 70.118 -0.518 RESID 147 (T): H 8.562 8.562 8.787 -0.225 RESID 148 (N): N 115.550 115.550 119.519 -3.969 RESID 148 (N): HA 4.987 4.987 5.079 -0.092 RESID 148 (N): C 175.870 175.870 176.855 -0.985 RESID 148 (N): CA 53.700 53.700 53.856 -0.156 RESID 148 (N): CB 41.880 41.880 39.422 2.458 RESID 148 (N): H 9.118 9.118 9.160 -0.042 RESID 149 (Q): N 117.400 117.400 119.202 -1.802 RESID 149 (Q): HA 4.843 4.843 4.419 0.424 RESID 149 (Q): C 177.780 177.780 176.820 0.960 RESID 149 (Q): CA 53.900 53.900 56.018 -2.118 RESID 149 (Q): CB 29.300 29.300 28.270 1.030 RESID 149 (Q): H 7.555 7.555 8.969 -1.414 RESID 150 (Y): N 120.674 120.674 119.061 1.613 RESID 150 (Y): HA 4.528 4.528 4.326 0.202 RESID 150 (Y): C 177.830 177.830 175.914 1.916 RESID 150 (Y): CA 58.487 58.487 59.224 -0.737 RESID 150 (Y): CB 36.600 36.600 37.127 -0.527 RESID 150 (Y): H 6.983 6.983 8.169 -1.186 RESID 151 (D): N 120.810 120.810 119.195 1.615 RESID 151 (D): HA 4.515 4.515 4.042 0.473 RESID 151 (D): C 176.400 176.400 176.921 -0.521 RESID 151 (D): CA 55.400 55.400 55.497 -0.097 RESID 151 (D): CB 39.080 39.080 41.050 -1.970 RESID 152 (L): N 118.083 118.083 113.540 4.543 RESID 152 (L): HA 4.676 4.676 4.684 -0.008 RESID 152 (L): C 178.470 178.470 178.086 0.384 RESID 152 (L): CA 54.600 54.600 55.426 -0.826 RESID 152 (L): CB 42.600 42.600 43.346 -0.747 RESID 152 (L): H 7.453 7.453 7.544 -0.091 RESID 153 (S): N 116.407 116.407 118.106 -1.699 RESID 153 (S): HA 3.960 3.960 4.027 -0.067 RESID 153 (S): C 174.590 174.590 175.827 -1.237 RESID 153 (S): CA 63.400 63.400 62.108 1.292 RESID 153 (S): CB 63.100 63.100 62.626 0.474 RESID 153 (S): H 7.360 7.360 8.437 -1.077 RESID 154 (D): N 121.960 121.960 121.733 0.227 RESID 154 (D): HA 4.310 4.310 4.299 0.011 RESID 154 (D): C 178.640 178.640 177.902 0.738 RESID 154 (D): CA 59.000 59.000 57.228 1.772 RESID 154 (D): CB 39.570 39.570 40.887 -1.317 RESID 155 (E): N 121.310 121.310 119.005 2.305 RESID 155 (E): HA 4.185 4.185 4.157 0.028 RESID 155 (E): C 179.600 179.600 178.769 0.831 RESID 155 (E): CA 59.450 59.450 58.759 0.691 RESID 155 (E): CB 29.400 29.400 29.837 -0.437 RESID 156 (R): N 121.394 121.394 120.589 0.805 RESID 156 (R): HA 4.300 4.300 4.255 0.045 RESID 156 (R): C 177.330 177.330 179.027 -1.697 RESID 156 (R): CA 60.460 60.460 57.691 2.769 RESID 156 (R): CB 30.760 30.760 29.482 1.278 RESID 157 (I): N 118.390 118.390 120.717 -2.327 RESID 157 (I): HA 3.434 3.434 3.704 -0.270 RESID 157 (I): C 178.814 178.814 177.629 1.185 RESID 157 (I): CA 66.694 66.694 65.706 0.988 RESID 157 (I): CB 38.853 38.853 37.749 1.104 RESID 157 (I): H 8.966 8.966 8.321 0.645 RESID 158 (Q): N 120.060 120.060 119.121 0.939 RESID 158 (Q): HA 3.956 3.956 3.893 0.063 RESID 158 (Q): C 178.843 178.843 178.929 -0.086 RESID 158 (Q): CA 60.600 60.600 59.541 1.058 RESID 158 (Q): CB 28.390 28.390 28.555 -0.165 RESID 158 (Q): H 8.394 8.394 7.873 0.521 RESID 159 (S): N 115.613 115.613 115.292 0.321 RESID 159 (S): HA 4.455 4.455 4.484 -0.029 RESID 159 (S): C 177.330 177.330 176.551 0.779 RESID 159 (S): CA 62.400 62.400 61.463 0.937 RESID 159 (S): CB 63.760 63.760 63.504 0.256 RESID 159 (S): H 8.460 8.460 8.439 0.021 RESID 160 (W): N 126.820 126.820 124.847 1.973 RESID 160 (W): HA 4.465 4.465 4.053 0.412 RESID 160 (W): C 178.050 178.050 177.659 0.391 RESID 160 (W): CA 62.700 62.700 61.391 1.309 RESID 160 (W): CB 29.360 29.360 29.149 0.211 RESID 160 (W): H 9.318 9.318 7.675 1.643 RESID 161 (C): N 116.750 116.750 118.088 -1.338 RESID 161 (C): HA 3.883 3.883 3.733 0.150 RESID 161 (C): C 176.270 176.270 176.732 -0.462 RESID 161 (C): CA 65.360 65.360 64.149 1.211 RESID 161 (C): CB 27.880 27.880 27.014 0.866 RESID 161 (C): H 8.950 8.950 8.898 0.052 RESID 162 (E): N 118.096 118.096 120.387 -2.291 RESID 162 (E): HA 3.930 3.930 4.023 -0.093 RESID 162 (E): C 178.680 178.680 177.436 1.244 RESID 162 (E): CA 59.730 59.730 59.349 0.381 RESID 162 (E): CB 29.430 29.430 29.419 0.011 RESID 163 (Q): N 120.790 120.790 117.944 2.846 RESID 163 (Q): HA 4.177 4.177 4.098 0.079 RESID 163 (Q): C 179.690 179.690 178.191 1.499 RESID 163 (Q): CA 59.540 59.540 57.806 1.734 RESID 163 (Q): CB 29.000 29.000 29.040 -0.040 RESID 163 (Q): H 8.205 8.205 7.493 0.712 RESID 164 (I): N 114.860 114.860 118.923 -4.063 RESID 164 (I): HA 4.043 4.043 3.843 0.200 RESID 164 (I): C 178.680 178.680 177.394 1.286 RESID 164 (I): CA 66.210 66.210 64.007 2.203 RESID 164 (I): CB 37.700 37.700 37.590 0.110 RESID 164 (I): H 9.005 9.005 8.010 0.995 RESID 165 (L): N 123.900 123.900 116.851 7.049 RESID 165 (L): HA 4.150 4.150 4.091 0.059 RESID 165 (L): C 180.520 180.520 178.246 2.274 RESID 165 (L): CA 58.300 58.300 57.630 0.670 RESID 165 (L): CB 41.050 41.050 41.118 -0.068 RESID 165 (L): H 7.825 7.825 7.947 -0.122 RESID 166 (N): N 120.112 120.112 118.589 1.523 RESID 166 (N): HA 4.583 4.583 4.490 0.093 RESID 166 (N): C 178.440 178.440 177.120 1.320 RESID 166 (N): CA 56.420 56.420 56.105 0.315 RESID 166 (N): CB 38.420 38.420 39.033 -0.613 RESID 166 (N): H 7.760 7.760 8.098 -0.338 RESID 167 (E): N 121.370 121.370 121.437 -0.067 RESID 167 (E): HA 4.103 4.103 3.974 0.129 RESID 167 (E): C 180.332 180.332 179.231 1.101 RESID 167 (E): CA 60.150 60.150 59.597 0.553 RESID 167 (E): CB 31.020 31.020 29.606 1.414 RESID 168 (M): N 118.532 118.532 117.277 1.255 RESID 168 (M): HA 4.015 4.015 4.367 -0.352 RESID 168 (M): C 176.600 176.600 177.718 -1.118 RESID 168 (M): CA 59.300 59.300 58.892 0.409 RESID 168 (M): CB 33.400 33.400 33.032 0.368 RESID 168 (M): H 8.718 8.718 8.193 0.525 RESID 169 (A): N 121.922 121.922 122.458 -0.536 RESID 169 (A): HA 4.174 4.174 2.042 2.132 RESID 169 (A): C 179.410 179.410 179.287 0.123 RESID 169 (A): CA 54.400 54.400 54.415 -0.015 RESID 169 (A): CB 18.410 18.410 17.690 0.720 RESID 169 (A): H 7.448 7.448 7.376 0.072 RESID 170 (E): N 117.300 117.300 115.943 1.357 RESID 170 (E): HA 4.095 4.095 3.982 0.113 RESID 170 (E): C 177.470 177.470 179.148 -1.678 RESID 170 (E): CA 57.950 57.950 58.711 -0.761 RESID 170 (E): CB 29.775 29.775 29.389 0.386 RESID 171 (H): N 117.944 117.944 120.174 -2.230 RESID 171 (H): HA 4.500 4.500 4.363 0.137 RESID 171 (H): C 175.120 175.120 176.931 -1.811 RESID 171 (H): CA 57.200 57.200 59.062 -1.862 RESID 171 (H): CB 30.600 30.600 29.888 0.712 RESID 171 (H): H 7.788 7.788 7.288 0.500 RESID 172 (Y): N 120.040 120.040 116.154 3.886 RESID 172 (Y): HA 4.593 4.593 4.372 0.221 RESID 172 (Y): C 174.612 174.612 176.486 -1.874 RESID 172 (Y): CA 57.980 57.980 57.818 0.162 RESID 172 (Y): CB 38.980 38.980 37.384 1.596 RESID 172 (Y): H 7.820 7.820 7.760 0.060 N HA C CA CB H RESID 3 (M): 2.578 0.173 -0.515 0.446 -2.647 -0.513 RESID 4 (G): 6.203 ----- -1.788 -0.737 ----- -0.100 RESID 5 (L): 2.351 1.255 1.420 1.219 3.244 0.285 RESID 6 (F): -0.886 0.074 -1.595 -1.397 -0.016 -0.139 RESID 7 (Y): 0.638 0.060 -2.142 -0.981 0.269 -0.274 RESID 8 (G): 0.834 ----- -0.258 -0.513 ----- -1.438 RESID 9 (S): 0.465 0.028 0.536 0.338 0.381 1.363 RESID 10 (S): 10.514 0.356 0.354 1.495 0.682 2.589 RESID 11 (T): 0.096 0.576 -0.994 -1.718 -1.932 1.079 RESID 12 (C): -4.752 -0.693 0.857 5.071 -1.583 0.039 RESID 13 (Y): 5.081 -0.191 2.886 3.562 -0.691 3.810 RESID 14 (T): 10.169 0.025 1.516 0.558 -0.193 2.764 RESID 15 (E): 0.203 -0.326 -1.678 -0.506 1.064 ----- RESID 16 (M): 1.837 -0.036 1.388 0.188 0.303 0.005 RESID 17 (A): -0.239 -0.032 -0.812 -0.002 -0.100 -0.610 RESID 18 (A): 0.321 -0.039 -0.086 -0.108 1.106 -0.782 RESID 19 (E): -1.405 -0.281 -0.757 0.153 -0.019 ----- RESID 20 (K): -0.626 0.047 0.035 0.340 0.410 ----- RESID 21 (I): 0.425 -0.279 -0.595 0.181 0.500 -0.551 RESID 22 (R): 0.047 -0.315 -0.952 0.493 -0.358 ----- RESID 23 (D): 0.003 -0.075 -0.471 -0.297 -0.653 ----- RESID 24 (I): 1.322 0.036 0.259 -0.699 0.233 -0.349 RESID 25 (I): 4.013 -0.219 0.022 2.588 -0.791 0.326 RESID 26 (G): 3.895 ----- 1.410 -0.478 ----- 0.150 RESID 27 (P): ----- -0.157 0.174 0.931 0.109 ----- RESID 28 (E): -1.592 0.052 -0.229 -0.592 -0.854 ----- RESID 29 (L): 7.544 -0.030 -0.379 0.289 1.640 0.471 RESID 30 (V): -2.677 -0.186 -1.482 -1.624 1.777 -0.553 RESID 31 (T): 2.801 -0.230 0.281 0.753 -0.209 -0.628 RESID 32 (L): 2.789 -0.438 1.986 2.361 -0.891 0.502 RESID 33 (H): 2.014 -0.391 -1.677 0.108 0.336 0.242 RESID 34 (N): 1.049 -0.475 1.888 -0.551 -0.443 0.553 RESID 35 (L): 2.611 0.169 -0.202 -0.024 1.492 0.260 RESID 36 (K): 4.259 -0.083 -0.831 0.958 0.804 ----- RESID 37 (D): -3.159 -0.036 -0.178 0.075 1.050 ----- RESID 38 (D): 0.738 0.023 -1.141 -1.660 -0.409 ----- RESID 39 (S): -2.494 -0.052 0.862 -1.747 1.177 -0.211 RESID 40 (P): ----- -0.085 -1.009 -0.069 -0.386 ----- RESID 41 (K): 1.363 -0.060 1.082 -1.256 0.339 ----- RESID 42 (L): 1.852 -0.160 -0.041 -0.213 1.420 0.101 RESID 43 (M): 1.824 -0.680 0.803 1.655 0.851 0.203 RESID 44 (E): -6.818 -0.505 -0.936 1.192 -0.342 ----- RESID 45 (Q): -3.010 0.132 -1.783 -1.418 -0.576 -0.065 RESID 46 (Y): -0.886 0.293 -1.459 -0.927 3.099 -0.332 RESID 47 (D): -1.143 0.052 0.602 0.631 1.315 ----- RESID 48 (V): 2.194 0.111 0.117 -0.362 0.451 0.268 RESID 49 (L): 3.332 0.187 -0.854 -0.536 -0.196 0.283 RESID 50 (I): 3.915 0.700 0.584 -1.117 -0.477 0.177 RESID 51 (L): -0.935 0.370 -1.377 -0.827 -2.230 0.187 RESID 52 (G): -4.012 ----- 2.193 -0.002 ----- -0.169 RESID 53 (I): 3.514 0.453 -0.606 0.037 3.863 0.467 RESID 54 (P): ----- 0.499 -1.602 -0.270 -0.740 ----- RESID 55 (T): -5.118 -0.391 -1.601 -0.274 -0.032 -1.524 RESID 56 (W): 3.524 -1.839 -2.198 0.023 0.868 -0.273 RESID 57 (D): -5.338 0.486 -0.956 0.809 0.187 ----- RESID 58 (F): -3.169 -0.296 -0.505 1.199 -2.172 0.317 RESID 59 (G): -2.139 ----- -0.652 0.997 ----- -0.793 RESID 60 (E): 0.934 -0.229 0.255 0.150 -1.315 ----- RESID 61 (I): 1.135 -0.838 -1.026 1.039 -0.884 -0.063 RESID 62 (Q): 0.126 -0.179 0.209 1.970 -2.541 -3.156 RESID 63 (E): -1.161 -0.196 0.168 1.764 0.911 ----- RESID 64 (D): -0.558 0.219 1.917 1.032 0.815 ----- RESID 65 (W): 0.156 -0.179 0.888 0.163 -0.156 -0.697 RESID 66 (E): 1.819 -0.019 -0.371 0.481 -0.423 ----- RESID 67 (A): -0.762 0.019 0.267 -0.184 -0.139 -0.512 RESID 68 (V): -5.023 0.320 -0.115 -2.972 -0.039 -0.324 RESID 69 (W): 3.945 -0.068 1.394 -0.818 2.153 -0.692 RESID 70 (D): -3.649 0.066 -0.326 -1.209 -1.147 ----- RESID 71 (Q): 0.588 0.067 0.103 -0.743 0.258 0.282 RESID 72 (L): -2.223 -0.123 0.500 -0.068 0.163 -0.316 RESID 73 (D): -2.744 -0.255 0.110 0.638 -1.113 ----- RESID 74 (D): -2.707 0.122 -0.639 -0.563 0.121 ----- RESID 75 (L): -1.063 -0.091 1.055 -0.013 0.773 -0.338 RESID 76 (N): 4.969 0.104 0.200 -0.607 -1.065 1.138 RESID 77 (L): -0.049 -0.177 -1.079 -1.010 0.653 0.632 RESID 78 (E): -0.465 -0.394 0.888 1.325 0.240 ----- RESID 79 (G): -0.688 ----- 0.209 0.031 ----- -0.399 RESID 80 (K): 0.375 -0.258 -0.833 1.133 -0.722 ----- RESID 81 (I): -0.023 0.219 -0.878 -1.862 -0.007 -0.425 RESID 82 (V): 1.785 0.265 -1.614 0.056 0.444 0.066 RESID 83 (A): 0.825 0.063 -0.767 -0.178 2.663 0.333 RESID 84 (L): -2.502 -0.116 -1.044 -0.401 1.568 1.396 RESID 85 (Y): -3.262 -0.403 -1.365 0.866 1.521 0.497 RESID 86 (G): 2.321 ----- -1.163 -0.422 ----- 0.446 RESID 87 (L): 4.932 0.191 2.212 0.676 -0.185 -1.259 RESID 88 (G): 1.507 ----- 1.276 1.612 ----- -0.354 RESID 89 (D): 2.030 -0.321 -0.698 -0.516 -0.537 ----- RESID 90 (Q): -1.936 -0.595 -3.148 0.254 -0.754 -0.801 RESID 91 (L): -1.706 0.197 1.275 -0.546 -0.346 -1.001 RESID 92 (G): 3.828 ----- 0.085 0.413 ----- 0.539 RESID 93 (Y): -3.315 -0.300 0.031 0.204 -0.899 -1.069 RESID 94 (G): 0.896 ----- 1.869 2.754 ----- -0.195 RESID 95 (E): 2.222 0.004 -1.599 -0.267 -0.602 ----- RESID 96 (W): 1.264 0.508 3.441 1.100 0.045 -0.127 RESID 97 (F): 4.518 0.995 -2.748 -2.679 0.395 -1.122 RESID 98 (L): -9.931 -0.135 1.908 -0.241 -0.665 -1.160 RESID 99 (D): 1.944 -0.370 1.636 1.446 -0.983 ----- RESID 100 (A): -3.393 -0.225 -0.773 -0.060 1.280 0.817 RESID 101 (L): -1.755 -0.304 0.111 -0.081 0.842 -1.039 RESID 102 (G): -2.705 ----- -0.630 0.777 ----- -0.491 RESID 103 (M): -1.289 0.051 1.068 0.015 0.683 0.449 RESID 104 (L): 3.839 0.487 -1.144 0.148 0.030 -0.293 RESID 105 (H): -0.176 -0.185 0.063 0.137 -1.261 -0.300 RESID 106 (D): 0.366 -0.195 0.943 1.103 -0.857 ----- RESID 107 (K): 1.879 0.071 -0.279 -0.284 0.200 ----- RESID 108 (L): -0.016 -0.303 0.800 0.229 -0.179 -0.276 RESID 109 (S): 0.358 -0.040 -0.922 1.090 -0.132 -0.209 RESID 110 (T): -5.428 0.360 0.344 -1.893 0.082 -0.490 RESID 111 (K): -0.162 0.172 0.363 0.166 -1.224 ----- RESID 112 (G): -0.103 ----- 2.321 1.470 ----- 0.672 RESID 113 (V): -1.314 0.010 -0.074 -1.134 -0.326 -0.036 RESID 114 (K): 3.434 -0.077 0.295 -0.246 -1.283 ----- RESID 115 (F): 1.710 0.076 1.265 1.655 -0.235 -0.113 RESID 116 (V): 1.009 0.007 -0.612 -0.175 -0.650 0.548 RESID 117 (G): 0.228 ----- 1.483 2.350 ----- 1.139 RESID 118 (Y): 0.123 0.270 1.535 -2.993 -3.112 1.222 RESID 119 (W): 4.205 0.842 -1.087 -0.545 2.528 -0.352 RESID 120 (P): ----- -0.073 ----- 0.903 -0.480 ----- RESID 121 (T): -3.510 0.600 1.126 -0.453 1.802 -0.972 RESID 122 (E): 2.313 0.222 0.231 0.858 -0.175 ----- RESID 123 (G): 2.765 ----- 0.022 -0.123 ----- 0.315 RESID 124 (Y): -0.029 0.449 1.158 -1.013 -1.784 0.314 RESID 125 (E): 2.651 -0.021 -2.323 -0.369 -0.625 ----- RESID 126 (F): -1.610 0.227 -0.640 -1.279 0.703 -0.243 RESID 127 (T): -8.201 1.041 1.101 -1.816 2.998 0.691 RESID 128 (S): 2.244 0.162 1.632 -0.351 1.464 -0.720 RESID 129 (P): ----- 0.150 ----- -1.827 0.158 ----- RESID 130 (K): 1.984 -0.140 ----- 3.317 -0.609 ----- RESID 131 (P): ----- -0.060 -1.235 2.245 0.886 ----- RESID 132 (V): -3.667 0.240 0.229 -0.386 -0.888 -0.961 RESID 133 (I): 2.530 -0.148 0.185 1.446 2.064 -0.009 RESID 134 (A): -1.260 0.079 1.096 -1.499 -0.373 0.057 RESID 135 (D): -5.330 -0.410 -0.255 1.850 -1.541 ----- RESID 136 (G): -3.748 ----- -0.037 -0.288 ----- -0.726 RESID 137 (Q): 0.939 -0.392 0.900 1.785 -0.002 0.007 RESID 138 (L): 2.006 -0.073 0.662 0.421 1.501 0.128 RESID 139 (F): -0.179 0.254 0.929 -1.035 3.675 1.059 RESID 140 (V): -7.809 -0.432 -2.796 -1.379 -1.134 -0.818 RESID 141 (G): 1.919 ----- -1.119 1.065 ----- -0.253 RESID 142 (L): -2.833 -1.156 -1.551 1.126 -4.589 -0.256 RESID 143 (A): -2.074 -0.029 -0.415 -0.888 4.094 -3.112 RESID 144 (L): 0.985 -0.096 -1.256 -0.475 0.128 0.611 RESID 145 (D): -1.937 0.236 0.685 0.028 -0.658 ----- RESID 146 (E): -0.097 -0.291 1.490 0.652 0.546 ----- RESID 147 (T): 4.251 -0.092 0.537 3.306 -0.518 -0.225 RESID 148 (N): -3.969 -0.092 -0.985 -0.156 2.458 -0.042 RESID 149 (Q): -1.802 0.424 0.960 -2.118 1.030 -1.414 RESID 150 (Y): 1.613 0.202 1.916 -0.737 -0.527 -1.186 RESID 151 (D): 1.615 0.473 -0.521 -0.097 -1.970 ----- RESID 152 (L): 4.543 -0.008 0.384 -0.826 -0.747 -0.091 RESID 153 (S): -1.699 -0.067 -1.237 1.292 0.474 -1.077 RESID 154 (D): 0.227 0.011 0.738 1.772 -1.317 ----- RESID 155 (E): 2.305 0.028 0.831 0.691 -0.437 ----- RESID 156 (R): 0.805 0.045 -1.697 2.769 1.278 ----- RESID 157 (I): -2.327 -0.270 1.185 0.988 1.104 0.645 RESID 158 (Q): 0.939 0.063 -0.086 1.058 -0.165 0.521 RESID 159 (S): 0.321 -0.029 0.779 0.937 0.256 0.021 RESID 160 (W): 1.973 0.412 0.391 1.309 0.211 1.643 RESID 161 (C): -1.338 0.150 -0.462 1.211 0.866 0.052 RESID 162 (E): -2.291 -0.093 1.244 0.381 0.011 ----- RESID 163 (Q): 2.846 0.079 1.499 1.734 -0.040 0.712 RESID 164 (I): -4.063 0.200 1.286 2.203 0.110 0.995 RESID 165 (L): 7.049 0.059 2.274 0.670 -0.068 -0.122 RESID 166 (N): 1.523 0.093 1.320 0.315 -0.613 -0.338 RESID 167 (E): -0.067 0.129 1.101 0.553 1.414 ----- RESID 168 (M): 1.255 -0.352 -1.118 0.409 0.368 0.525 RESID 169 (A): -0.536 2.132 0.123 -0.015 0.720 0.072 RESID 170 (E): 1.357 0.113 -1.678 -0.761 0.386 ----- RESID 171 (H): -2.230 0.137 -1.811 -1.862 0.712 0.500 RESID 172 (Y): 3.886 0.221 -1.874 0.162 1.596 0.060 DATA CS_STAT_INFO N RMS: 3.101 ppm Count: 165 Average Difference: -0.256 +/- 3.100 ppm DATA CS_STAT_INFO HA RMS: 0.474 ppm Count: 186 Average Difference: -0.016 +/- 0.475 ppm DATA CS_STAT_INFO C RMS: 1.203 ppm Count: 168 Average Difference: -0.003 +/- 1.207 ppm DATA CS_STAT_INFO CA RMS: 1.245 ppm Count: 171 Average Difference: -0.186 +/- 1.235 ppm DATA CS_STAT_INFO CB RMS: 1.283 ppm Count: 155 Average Difference: -0.108 +/- 1.283 ppm DATA CS_STAT_INFO HN RMS: 0.894 ppm Count: 123 Average Difference: 0.023 +/- 0.898 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (N): N 123.320 123.320 119.771 3.549 RESID 2 (N): HA 5.208 5.208 5.163 0.045 RESID 2 (N): C 174.590 174.590 174.579 0.011 RESID 2 (N): CA 53.000 53.000 52.770 0.230 RESID 2 (N): CB 39.970 39.970 40.290 -0.320 RESID 2 (N): H 9.428 9.428 8.689 0.739 RESID 3 (M): N 120.920 120.920 119.191 1.729 RESID 3 (M): HA 5.530 5.530 5.351 0.179 RESID 3 (M): C 174.400 174.400 175.206 -0.806 RESID 3 (M): CA 54.643 54.643 54.211 0.432 RESID 3 (M): CB 34.637 34.637 37.221 -2.584 RESID 3 (M): H 8.751 8.751 9.184 -0.433 RESID 4 (G): N 115.542 115.542 109.334 6.208 RESID 4 (G): C 170.413 170.413 172.210 -1.797 RESID 4 (G): CA 43.102 43.102 43.892 -0.790 RESID 4 (G): H 8.927 8.927 8.991 -0.064 RESID 5 (L): N 131.030 131.030 128.456 2.574 RESID 5 (L): HA 6.402 6.402 5.167 1.235 RESID 5 (L): C 175.952 175.952 174.651 1.301 RESID 5 (L): CA 53.450 53.450 52.373 1.077 RESID 5 (L): CB 44.592 44.592 41.277 3.315 RESID 5 (L): H 8.928 8.928 8.671 0.257 RESID 6 (F): N 125.790 125.790 126.440 -0.650 RESID 6 (F): HA 5.740 5.740 5.692 0.048 RESID 6 (F): C 174.300 174.300 176.057 -1.757 RESID 6 (F): CA 55.320 55.320 56.723 -1.403 RESID 6 (F): CB 41.230 41.230 41.133 0.097 RESID 6 (F): H 9.237 9.237 9.435 -0.198 RESID 7 (Y): N 117.289 117.289 116.778 0.511 RESID 7 (Y): HA 5.965 5.965 5.853 0.112 RESID 7 (Y): C 171.262 171.262 173.337 -2.075 RESID 7 (Y): CA 55.400 55.400 56.475 -1.075 RESID 7 (Y): CB 41.240 41.240 40.929 0.311 RESID 7 (Y): H 8.125 8.125 8.330 -0.205 RESID 8 (G): N 107.420 107.420 107.308 0.112 RESID 8 (G): C 172.000 172.000 172.735 -0.735 RESID 8 (G): CA 43.944 43.944 44.977 -1.033 RESID 8 (G): H 7.031 7.031 8.567 -1.536 RESID 9 (S): N 118.150 118.150 118.931 -0.781 RESID 9 (S): HA 5.200 5.200 5.038 0.162 RESID 9 (S): C 175.000 175.000 174.756 0.244 RESID 9 (S): CA 57.570 57.570 56.855 0.715 RESID 9 (S): CB 66.700 66.700 66.064 0.636 RESID 9 (S): H 9.604 9.604 8.066 1.538 RESID 10 (S): N 131.193 131.193 120.329 10.864 RESID 10 (S): HA 4.775 4.775 4.411 0.364 RESID 10 (S): C 175.730 175.730 175.375 0.355 RESID 10 (S): CA 61.750 61.750 60.338 1.412 RESID 10 (S): CB 64.400 64.400 63.761 0.639 RESID 10 (S): H 11.636 11.636 8.944 2.692 RESID 11 (T): N 115.848 115.848 114.182 1.666 RESID 11 (T): HA 4.770 4.770 4.249 0.521 RESID 11 (T): C 173.700 173.700 174.577 -0.877 RESID 11 (T): CA 60.700 60.700 62.200 -1.500 RESID 11 (T): CB 67.430 67.430 69.683 -2.253 RESID 11 (T): H 9.550 9.550 8.369 1.181 RESID 12 (C): N 109.780 109.780 114.992 -5.212 RESID 12 (C): HA 4.070 4.070 4.807 -0.737 RESID 12 (C): C 176.220 176.220 175.416 0.804 RESID 12 (C): CA 63.600 63.600 58.551 5.048 RESID 12 (C): CB 26.400 26.400 28.201 -1.800 RESID 12 (C): H 7.437 7.437 7.387 0.050 RESID 13 (Y): N 127.830 127.830 122.622 5.208 RESID 13 (Y): HA 4.103 4.103 4.285 -0.182 RESID 13 (Y): C 180.880 180.880 177.998 2.882 RESID 13 (Y): CA 65.100 65.100 60.092 5.008 RESID 13 (Y): CB 36.835 36.835 37.574 -0.739 RESID 13 (Y): H 10.886 10.886 7.320 3.566 RESID 14 (T): N 124.428 124.428 113.763 10.665 RESID 14 (T): HA 4.160 4.160 4.145 0.015 RESID 14 (T): C 177.760 177.760 176.343 1.417 RESID 14 (T): CA 67.823 67.823 66.505 1.318 RESID 14 (T): CB 68.040 68.040 68.250 -0.210 RESID 14 (T): H 11.405 11.405 8.613 2.792 RESID 15 (E): N 123.050 123.050 123.235 -0.185 RESID 15 (E): HA 2.890 2.890 3.360 -0.470 RESID 15 (E): C 176.392 176.392 178.302 -1.910 RESID 15 (E): CA 59.200 59.200 59.679 -0.479 RESID 15 (E): CB 30.450 30.450 29.374 1.076 RESID 16 (M): N 120.173 120.173 118.515 1.658 RESID 16 (M): HA 4.050 4.050 4.305 -0.255 RESID 16 (M): C 179.940 179.940 178.600 1.340 RESID 16 (M): CA 59.240 59.240 59.217 0.023 RESID 16 (M): CB 32.970 32.970 32.818 0.152 RESID 16 (M): H 8.469 8.469 8.595 -0.126 RESID 17 (A): N 121.930 121.930 121.754 0.176 RESID 17 (A): HA 3.836 3.836 3.832 0.004 RESID 17 (A): C 177.900 177.900 178.593 -0.693 RESID 17 (A): CA 55.200 55.200 55.136 0.063 RESID 17 (A): CB 18.000 18.000 17.993 0.007 RESID 17 (A): H 7.880 7.880 7.838 0.042 RESID 18 (A): N 121.477 121.477 121.344 0.133 RESID 18 (A): HA 3.737 3.737 3.703 0.034 RESID 18 (A): C 179.380 179.380 179.395 -0.015 RESID 18 (A): CA 55.000 55.000 55.099 -0.099 RESID 18 (A): CB 18.830 18.830 17.723 1.107 RESID 18 (A): H 7.374 7.374 7.577 -0.203 RESID 19 (E): N 116.650 116.650 118.106 -1.456 RESID 19 (E): HA 3.616 3.616 3.832 -0.216 RESID 19 (E): C 178.479 178.479 179.291 -0.812 RESID 19 (E): CA 59.730 59.730 59.531 0.199 RESID 19 (E): CB 29.300 29.300 29.391 -0.091 RESID 20 (K): N 119.470 119.470 119.529 -0.059 RESID 20 (K): HA 4.050 4.050 3.984 0.066 RESID 20 (K): C 179.116 179.116 179.076 0.040 RESID 20 (K): CA 59.830 59.830 59.773 0.057 RESID 20 (K): CB 32.850 32.850 32.444 0.406 RESID 21 (I): N 121.030 121.030 120.661 0.369 RESID 21 (I): HA 3.390 3.390 3.701 -0.311 RESID 21 (I): C 177.580 177.580 178.183 -0.603 RESID 21 (I): CA 65.820 65.820 65.744 0.076 RESID 21 (I): CB 38.348 38.348 37.922 0.426 RESID 21 (I): H 8.100 8.100 8.588 -0.488 RESID 22 (R): N 119.720 119.720 119.550 0.170 RESID 22 (R): HA 3.555 3.555 3.846 -0.291 RESID 22 (R): C 177.320 177.320 178.135 -0.815 RESID 22 (R): CA 59.720 59.720 59.734 -0.014 RESID 22 (R): CB 28.932 28.932 29.705 -0.773 RESID 23 (D): N 118.730 118.730 119.213 -0.483 RESID 23 (D): HA 4.363 4.363 4.412 -0.049 RESID 23 (D): C 178.330 178.330 178.775 -0.445 RESID 23 (D): CA 56.950 56.950 57.370 -0.420 RESID 23 (D): CB 40.240 40.240 40.864 -0.624 RESID 24 (I): N 121.090 121.090 119.243 1.847 RESID 24 (I): HA 3.796 3.796 3.785 0.011 RESID 24 (I): C 178.250 178.250 177.905 0.345 RESID 24 (I): CA 64.150 64.150 64.956 -0.806 RESID 24 (I): CB 38.480 38.480 38.373 0.107 RESID 24 (I): H 7.910 7.910 8.111 -0.201 RESID 25 (I): N 121.406 121.406 117.350 4.056 RESID 25 (I): HA 3.646 3.646 3.869 -0.223 RESID 25 (I): C 176.800 176.800 176.795 0.005 RESID 25 (I): CA 65.700 65.700 63.068 2.632 RESID 25 (I): CB 38.190 38.190 38.910 -0.720 RESID 25 (I): H 8.476 8.476 8.104 0.372 RESID 26 (G): N 108.900 108.900 105.130 3.770 RESID 26 (G): C 173.710 173.710 172.281 1.429 RESID 26 (G): CA 44.330 44.330 44.677 -0.347 RESID 26 (G): H 8.016 8.016 7.793 0.223 RESID 27 (P): HA 4.338 4.338 4.679 -0.341 RESID 27 (P): C 177.200 177.200 177.404 -0.204 RESID 27 (P): CA 64.686 64.686 63.574 1.113 RESID 27 (P): CB 32.200 32.200 32.110 0.090 RESID 28 (E): N 116.295 116.295 118.225 -1.930 RESID 28 (E): HA 4.270 4.270 4.187 0.083 RESID 28 (E): C 176.980 176.980 177.348 -0.368 RESID 28 (E): CA 57.740 57.740 58.599 -0.859 RESID 28 (E): CB 28.670 28.670 29.453 -0.783 RESID 29 (L): N 120.250 120.250 111.891 8.359 RESID 29 (L): HA 4.636 4.636 4.677 -0.041 RESID 29 (L): C 175.770 175.770 175.690 0.080 RESID 29 (L): CA 55.800 55.800 55.306 0.494 RESID 29 (L): CB 45.100 45.100 43.906 1.194 RESID 29 (L): H 7.940 7.940 7.581 0.359 RESID 30 (V): N 118.693 118.693 121.623 -2.930 RESID 30 (V): HA 4.648 4.648 4.973 -0.325 RESID 30 (V): C 174.347 174.347 176.010 -1.663 RESID 30 (V): CA 60.868 60.868 62.425 -1.557 RESID 30 (V): CB 34.580 34.580 32.995 1.585 RESID 30 (V): H 7.434 7.434 8.048 -0.614 RESID 31 (T): N 123.800 123.800 121.578 2.222 RESID 31 (T): HA 4.362 4.362 4.569 -0.207 RESID 31 (T): C 172.964 172.964 173.276 -0.312 RESID 31 (T): CA 61.720 61.720 60.939 0.781 RESID 31 (T): CB 70.485 70.485 70.952 -0.467 RESID 31 (T): H 7.844 7.844 8.341 -0.497 RESID 32 (L): N 127.800 127.800 126.844 0.956 RESID 32 (L): HA 4.684 4.684 4.566 0.118 RESID 32 (L): C 176.600 176.600 176.512 0.088 RESID 32 (L): CA 55.155 55.155 55.114 0.041 RESID 32 (L): CB 43.850 43.850 42.715 1.135 RESID 32 (L): H 8.660 8.660 8.607 0.053 RESID 33 (H): N 119.670 119.670 120.014 -0.344 RESID 33 (H): HA 4.400 4.400 4.794 -0.394 RESID 33 (H): C 171.667 171.667 173.203 -1.536 RESID 33 (H): CA 55.200 55.200 54.958 0.242 RESID 33 (H): CB 32.200 32.200 31.456 0.744 RESID 33 (H): H 9.060 9.060 8.824 0.236 RESID 34 (N): N 124.068 124.068 123.132 0.936 RESID 34 (N): HA 3.434 3.434 4.003 -0.569 RESID 34 (N): C 178.000 178.000 176.092 1.908 RESID 34 (N): CA 51.429 51.429 51.957 -0.528 RESID 34 (N): CB 38.560 38.560 39.039 -0.479 RESID 34 (N): H 8.780 8.780 8.148 0.632 RESID 35 (L): N 129.040 129.040 126.520 2.520 RESID 35 (L): HA 4.315 4.315 4.176 0.139 RESID 35 (L): C 177.700 177.700 177.781 -0.081 RESID 35 (L): CA 56.480 56.480 56.481 -0.001 RESID 35 (L): CB 42.300 42.300 40.807 1.493 RESID 35 (L): H 8.821 8.821 8.624 0.197 RESID 36 (K): N 121.043 121.043 116.250 4.793 RESID 36 (K): HA 3.880 3.880 4.093 -0.213 RESID 36 (K): C 176.230 176.230 177.037 -0.807 RESID 36 (K): CA 59.420 59.420 58.358 1.062 RESID 36 (K): CB 33.270 33.270 32.544 0.726 RESID 37 (D): N 114.965 114.965 118.114 -3.149 RESID 37 (D): HA 4.777 4.777 4.788 -0.011 RESID 37 (D): C 175.440 175.440 175.948 -0.508 RESID 37 (D): CA 54.711 54.711 54.577 0.134 RESID 37 (D): CB 44.700 44.700 43.481 1.218 RESID 38 (D): N 121.650 121.650 121.532 0.118 RESID 38 (D): HA 4.870 4.870 4.895 -0.025 RESID 38 (D): C 174.852 174.852 175.945 -1.093 RESID 38 (D): CA 53.080 53.080 54.487 -1.407 RESID 38 (D): CB 42.110 42.110 42.453 -0.343 RESID 39 (S): N 115.207 115.207 117.911 -2.704 RESID 39 (S): HA 4.585 4.585 4.708 -0.123 RESID 39 (S): C 175.040 175.040 174.325 0.715 RESID 39 (S): CA 54.960 54.960 56.307 -1.347 RESID 39 (S): CB 64.720 64.720 63.610 1.110 RESID 39 (S): H 8.351 8.351 8.614 -0.263 RESID 40 (P): HA 4.005 4.005 4.220 -0.215 RESID 40 (P): C 176.730 176.730 177.825 -1.095 RESID 40 (P): CA 63.900 63.900 64.074 -0.174 RESID 40 (P): CB 31.400 31.400 31.760 -0.360 RESID 41 (K): N 121.150 121.150 119.851 1.299 RESID 41 (K): HA 3.912 3.912 4.021 -0.109 RESID 41 (K): C 179.600 179.600 178.679 0.921 RESID 41 (K): CA 58.200 58.200 59.449 -1.249 RESID 41 (K): CB 32.000 32.000 31.636 0.364 RESID 42 (L): N 118.103 118.103 116.318 1.785 RESID 42 (L): HA 4.037 4.037 4.200 -0.163 RESID 42 (L): C 178.760 178.760 178.815 -0.055 RESID 42 (L): CA 57.180 57.180 57.427 -0.247 RESID 42 (L): CB 41.973 41.973 40.538 1.435 RESID 42 (L): H 7.600 7.600 7.502 0.098 RESID 43 (M): N 118.917 118.917 116.991 1.926 RESID 43 (M): HA 3.750 3.750 4.367 -0.617 RESID 43 (M): C 177.680 177.680 176.820 0.860 RESID 43 (M): CA 59.730 59.730 58.030 1.700 RESID 43 (M): CB 32.700 32.700 31.758 0.942 RESID 43 (M): H 8.202 8.202 8.018 0.184 RESID 44 (E): N 110.924 110.924 117.531 -6.607 RESID 44 (E): HA 3.740 3.740 4.257 -0.517 RESID 44 (E): C 178.130 178.130 179.090 -0.960 RESID 44 (E): CA 59.400 59.400 58.179 1.221 RESID 44 (E): CB 29.550 29.550 29.952 -0.402 RESID 45 (Q): N 115.756 115.756 118.689 -2.933 RESID 45 (Q): HA 4.183 4.183 4.062 0.121 RESID 45 (Q): C 175.414 175.414 177.215 -1.801 RESID 45 (Q): CA 56.180 56.180 57.540 -1.360 RESID 45 (Q): CB 28.600 28.600 29.191 -0.591 RESID 45 (Q): H 7.516 7.516 7.580 -0.064 RESID 46 (Y): N 117.860 117.860 119.041 -1.181 RESID 46 (Y): HA 4.663 4.663 4.339 0.324 RESID 46 (Y): C 175.500 175.500 177.229 -1.729 RESID 46 (Y): CA 58.486 58.486 59.844 -1.358 RESID 46 (Y): CB 41.470 41.470 38.191 3.280 RESID 46 (Y): H 6.996 6.996 7.272 -0.276 RESID 47 (D): N 121.683 121.683 121.938 -0.255 RESID 47 (D): HA 4.700 4.700 4.636 0.064 RESID 47 (D): C 175.610 175.610 175.237 0.373 RESID 47 (D): CA 56.700 56.700 57.415 -0.715 RESID 47 (D): CB 43.000 43.000 41.988 1.012 RESID 48 (V): N 118.628 118.628 116.167 2.461 RESID 48 (V): HA 5.034 5.034 4.762 0.272 RESID 48 (V): C 174.190 174.190 174.034 0.156 RESID 48 (V): CA 60.190 60.190 61.452 -1.262 RESID 48 (V): CB 36.100 36.100 35.974 0.126 RESID 48 (V): H 7.628 7.628 7.386 0.242 RESID 49 (L): N 128.190 128.190 123.570 4.620 RESID 49 (L): HA 5.603 5.603 5.440 0.163 RESID 49 (L): C 174.880 174.880 175.560 -0.680 RESID 49 (L): CA 52.240 52.240 53.484 -1.244 RESID 49 (L): CB 45.340 45.340 46.157 -0.817 RESID 49 (L): H 9.407 9.407 9.039 0.368 RESID 50 (I): N 124.550 124.550 120.631 3.919 RESID 50 (I): HA 5.700 5.700 5.079 0.621 RESID 50 (I): C 175.300 175.300 174.589 0.711 RESID 50 (I): CA 59.864 59.864 60.894 -1.030 RESID 50 (I): CB 40.250 40.250 41.023 -0.773 RESID 50 (I): H 9.238 9.238 9.235 0.003 RESID 51 (L): N 127.460 127.460 128.009 -0.549 RESID 51 (L): HA 6.185 6.185 6.009 0.176 RESID 51 (L): C 174.544 174.544 176.112 -1.568 RESID 51 (L): CA 52.820 52.820 53.296 -0.476 RESID 51 (L): CB 43.637 43.637 46.412 -2.775 RESID 51 (L): H 9.228 9.228 9.089 0.139 RESID 52 (G): N 107.760 107.760 109.418 -1.658 RESID 52 (G): C 174.710 174.710 172.004 2.706 RESID 52 (G): CA 43.870 43.870 44.639 -0.769 RESID 52 (G): H 8.860 8.860 8.454 0.406 RESID 53 (I): N 123.890 123.890 116.709 7.181 RESID 53 (I): HA 5.270 5.270 4.914 0.356 RESID 53 (I): C 172.630 172.630 173.110 -0.480 RESID 53 (I): CA 56.680 56.680 56.845 -0.165 RESID 53 (I): CB 44.160 44.160 40.867 3.293 RESID 53 (I): H 8.458 8.458 7.879 0.579 RESID 54 (P): HA 5.388 5.388 4.907 0.481 RESID 54 (P): C 175.000 175.000 176.468 -1.468 RESID 54 (P): CA 61.600 61.600 61.528 0.072 RESID 54 (P): CB 32.300 32.300 32.600 -0.300 RESID 55 (T): N 112.754 112.754 120.454 -7.700 RESID 55 (T): HA 4.452 4.452 4.536 -0.084 RESID 55 (T): C 172.480 172.480 174.104 -1.624 RESID 55 (T): CA 62.350 62.350 63.145 -0.795 RESID 55 (T): CB 70.230 70.230 69.312 0.918 RESID 55 (T): H 6.523 6.523 8.244 -1.721 RESID 56 (W): N 130.044 130.044 127.648 2.396 RESID 56 (W): HA 2.715 2.715 4.523 -1.808 RESID 56 (W): C 172.890 172.890 175.791 -2.901 RESID 56 (W): CA 56.650 56.650 57.330 -0.680 RESID 56 (W): CB 33.000 33.000 30.522 2.478 RESID 56 (W): H 8.450 8.450 8.361 0.089 RESID 57 (D): N 115.275 115.275 120.601 -5.326 RESID 57 (D): HA 4.352 4.352 4.034 0.318 RESID 57 (D): C 173.660 173.660 175.058 -1.398 RESID 57 (D): CA 56.230 56.230 54.939 1.291 RESID 57 (D): CB 40.170 40.170 39.749 0.420 RESID 58 (F): N 112.840 112.840 116.695 -3.855 RESID 58 (F): HA 3.324 3.324 3.646 -0.322 RESID 58 (F): C 175.730 175.730 175.254 0.476 RESID 58 (F): CA 58.823 58.823 58.349 0.474 RESID 58 (F): CB 34.754 34.754 36.688 -1.934 RESID 58 (F): H 7.640 7.640 7.781 -0.141 RESID 59 (G): N 104.940 104.940 105.084 -0.144 RESID 59 (G): C 173.750 173.750 174.966 -1.216 RESID 59 (G): CA 46.290 46.290 45.450 0.840 RESID 59 (G): H 8.024 8.024 8.641 -0.617 RESID 60 (E): N 120.045 120.045 119.651 0.394 RESID 60 (E): HA 4.413 4.413 4.428 -0.015 RESID 60 (E): C 176.050 176.050 176.161 -0.111 RESID 60 (E): CA 54.620 54.620 55.856 -1.236 RESID 60 (E): CB 30.610 30.610 30.995 -0.385 RESID 61 (I): N 120.790 120.790 121.811 -1.021 RESID 61 (I): HA 3.467 3.467 3.958 -0.491 RESID 61 (I): C 175.130 175.130 176.226 -1.096 RESID 61 (I): CA 61.547 61.547 61.764 -0.216 RESID 61 (I): CB 38.850 38.850 38.553 0.296 RESID 61 (I): H 8.200 8.200 8.397 -0.197 RESID 62 (Q): N 124.520 124.520 122.944 1.576 RESID 62 (Q): HA 3.956 3.956 4.265 -0.309 RESID 62 (Q): C 177.160 177.160 177.191 -0.031 RESID 62 (Q): CA 57.610 57.610 56.751 0.859 RESID 62 (Q): CB 27.650 27.650 30.054 -2.404 RESID 62 (Q): H 5.667 5.667 8.628 -2.961 RESID 63 (E): N 124.570 124.570 126.038 -1.468 RESID 63 (E): HA 3.986 3.986 4.283 -0.297 RESID 63 (E): C 177.300 177.300 177.533 -0.233 RESID 63 (E): CA 60.720 60.720 58.785 1.935 RESID 63 (E): CB 30.120 30.120 29.361 0.759 RESID 64 (D): N 119.060 119.060 120.083 -1.023 RESID 64 (D): HA 4.620 4.620 4.553 0.067 RESID 64 (D): C 179.180 179.180 177.930 1.250 RESID 64 (D): CA 57.950 57.950 56.245 1.705 RESID 64 (D): CB 40.950 40.950 40.907 0.043 RESID 65 (W): N 121.070 121.070 121.799 -0.729 RESID 65 (W): HA 4.340 4.340 4.463 -0.123 RESID 65 (W): C 178.970 178.970 178.358 0.612 RESID 65 (W): CA 60.820 60.820 60.853 -0.033 RESID 65 (W): CB 30.400 30.400 29.967 0.433 RESID 65 (W): H 7.350 7.350 7.950 -0.600 RESID 66 (E): N 120.900 120.900 118.177 2.723 RESID 66 (E): HA 3.840 3.840 3.869 -0.029 RESID 66 (E): C 178.750 178.750 179.086 -0.336 RESID 66 (E): CA 60.000 60.000 59.429 0.571 RESID 66 (E): CB 28.860 28.860 29.222 -0.362 RESID 67 (A): N 119.130 119.130 119.624 -0.494 RESID 67 (A): HA 4.253 4.253 4.254 -0.001 RESID 67 (A): C 179.410 179.410 179.082 0.328 RESID 67 (A): CA 54.580 54.580 54.653 -0.073 RESID 67 (A): CB 18.810 18.810 18.919 -0.109 RESID 67 (A): H 7.640 7.640 7.607 0.033 RESID 68 (V): N 106.845 106.845 112.125 -5.280 RESID 68 (V): HA 4.810 4.810 4.495 0.315 RESID 68 (V): C 176.750 176.750 176.900 -0.150 RESID 68 (V): CA 59.610 59.610 62.648 -3.038 RESID 68 (V): CB 32.620 32.620 32.638 -0.018 RESID 68 (V): H 7.219 7.219 7.555 -0.336 RESID 69 (W): N 127.630 127.630 124.041 3.589 RESID 69 (W): HA 4.238 4.238 4.254 -0.016 RESID 69 (W): C 178.670 178.670 177.036 1.634 RESID 69 (W): CA 61.220 61.220 62.739 -1.519 RESID 69 (W): CB 31.630 31.630 29.857 1.773 RESID 69 (W): H 7.832 7.832 8.627 -0.795 RESID 70 (D): N 114.544 114.544 118.336 -3.792 RESID 70 (D): HA 4.522 4.522 4.457 0.065 RESID 70 (D): C 178.670 178.670 178.980 -0.310 RESID 70 (D): CA 56.000 56.000 57.277 -1.277 RESID 70 (D): CB 39.850 39.850 40.974 -1.124 RESID 71 (Q): N 120.040 120.040 119.466 0.574 RESID 71 (Q): HA 4.184 4.184 4.126 0.058 RESID 71 (Q): C 178.910 178.910 178.821 0.089 RESID 71 (Q): CA 57.610 57.610 58.368 -0.758 RESID 71 (Q): CB 29.100 29.100 28.867 0.233 RESID 71 (Q): H 7.995 7.995 7.731 0.264 RESID 72 (L): N 117.400 117.400 118.216 -0.816 RESID 72 (L): HA 3.813 3.813 3.983 -0.170 RESID 72 (L): C 178.650 178.650 178.086 0.564 RESID 72 (L): CA 57.200 57.200 57.003 0.197 RESID 72 (L): CB 41.410 41.410 41.373 0.037 RESID 72 (L): H 7.450 7.450 7.770 -0.320 RESID 73 (D): N 115.750 115.750 117.600 -1.850 RESID 73 (D): HA 4.168 4.168 4.424 -0.256 RESID 73 (D): C 177.560 177.560 177.486 0.074 RESID 73 (D): CA 57.400 57.400 56.311 1.089 RESID 73 (D): CB 40.100 40.100 41.495 -1.395 RESID 74 (D): N 117.223 117.223 119.892 -2.669 RESID 74 (D): HA 4.703 4.703 4.589 0.114 RESID 74 (D): C 176.388 176.388 177.070 -0.682 RESID 74 (D): CA 54.500 54.500 55.114 -0.614 RESID 74 (D): CB 41.700 41.700 41.587 0.113 RESID 75 (L): N 118.316 118.316 119.391 -1.075 RESID 75 (L): HA 4.285 4.285 4.363 -0.078 RESID 75 (L): C 176.820 176.820 175.805 1.015 RESID 75 (L): CA 54.400 54.400 54.464 -0.064 RESID 75 (L): CB 43.280 43.280 42.496 0.784 RESID 75 (L): H 6.960 6.960 7.312 -0.352 RESID 76 (N): N 123.045 123.045 117.986 5.059 RESID 76 (N): HA 4.890 4.890 4.791 0.099 RESID 76 (N): C 174.950 174.950 174.765 0.185 RESID 76 (N): CA 52.050 52.050 52.670 -0.620 RESID 76 (N): CB 37.500 37.500 38.553 -1.053 RESID 76 (N): H 9.890 9.890 8.763 1.127 RESID 77 (L): N 123.494 123.494 123.421 0.073 RESID 77 (L): HA 4.370 4.370 4.541 -0.171 RESID 77 (L): C 175.040 175.040 176.323 -1.283 RESID 77 (L): CA 52.250 52.250 53.882 -1.632 RESID 77 (L): CB 42.900 42.900 42.396 0.504 RESID 77 (L): H 8.730 8.730 8.185 0.545 RESID 78 (E): N 120.870 120.870 121.651 -0.781 RESID 78 (E): HA 3.900 3.900 4.396 -0.496 RESID 78 (E): C 178.660 178.660 177.828 0.832 RESID 78 (E): CA 58.760 58.760 57.597 1.163 RESID 78 (E): CB 29.400 29.400 29.195 0.205 RESID 79 (G): N 113.240 113.240 114.584 -1.344 RESID 79 (G): C 174.460 174.460 174.150 0.310 RESID 79 (G): CA 45.430 45.430 45.389 0.041 RESID 79 (G): H 8.474 8.474 8.776 -0.302 RESID 80 (K): N 120.295 120.295 118.978 1.317 RESID 80 (K): HA 4.358 4.358 4.583 -0.225 RESID 80 (K): C 175.360 175.360 176.204 -0.844 RESID 80 (K): CA 56.970 56.970 55.952 1.018 RESID 80 (K): CB 33.200 33.200 33.748 -0.548 RESID 81 (I): N 122.400 122.400 122.134 0.266 RESID 81 (I): HA 4.793 4.793 4.526 0.267 RESID 81 (I): C 174.760 174.760 175.633 -0.873 RESID 81 (I): CA 59.830 59.830 61.518 -1.688 RESID 81 (I): CB 38.700 38.700 38.909 -0.209 RESID 81 (I): H 7.400 7.400 7.871 -0.471 RESID 82 (V): N 127.840 127.840 125.916 1.924 RESID 82 (V): HA 5.262 5.262 4.910 0.351 RESID 82 (V): C 172.724 172.724 174.251 -1.527 RESID 82 (V): CA 60.410 60.410 60.648 -0.238 RESID 82 (V): CB 35.400 35.400 35.016 0.384 RESID 82 (V): H 8.790 8.790 8.911 -0.121 RESID 83 (A): N 131.347 131.347 131.000 0.347 RESID 83 (A): HA 5.382 5.382 5.298 0.084 RESID 83 (A): C 175.750 175.750 176.586 -0.836 RESID 83 (A): CA 49.870 49.870 50.137 -0.267 RESID 83 (A): CB 23.450 23.450 20.371 3.079 RESID 83 (A): H 9.300 9.300 8.946 0.354 RESID 84 (L): N 124.200 124.200 126.880 -2.680 RESID 84 (L): HA 5.520 5.520 5.648 -0.128 RESID 84 (L): C 175.760 175.760 176.906 -1.146 RESID 84 (L): CA 53.500 53.500 53.984 -0.484 RESID 84 (L): CB 44.900 44.900 43.280 1.620 RESID 84 (L): H 10.287 10.287 9.050 1.237 RESID 85 (Y): N 115.912 115.912 119.051 -3.139 RESID 85 (Y): HA 4.960 4.960 5.299 -0.339 RESID 85 (Y): C 172.372 172.372 173.797 -1.425 RESID 85 (Y): CA 56.100 56.100 55.163 0.937 RESID 85 (Y): CB 43.030 43.030 41.572 1.458 RESID 85 (Y): H 9.257 9.257 8.693 0.564 RESID 86 (G): N 107.800 107.800 106.274 1.526 RESID 86 (G): C 170.330 170.330 171.502 -1.172 RESID 86 (G): CA 44.370 44.370 44.679 -0.309 RESID 86 (G): H 9.027 9.027 8.657 0.370 RESID 87 (L): N 123.458 123.458 118.169 5.289 RESID 87 (L): HA 5.465 5.465 5.138 0.327 RESID 87 (L): C 178.100 178.100 175.951 2.149 RESID 87 (L): CA 53.590 53.590 52.870 0.720 RESID 87 (L): CB 45.340 45.340 45.457 -0.117 RESID 87 (L): H 6.580 6.580 7.880 -1.300 RESID 88 (G): N 108.966 108.966 107.537 1.429 RESID 88 (G): C 172.820 172.820 171.700 1.120 RESID 88 (G): CA 46.660 46.660 45.510 1.150 RESID 88 (G): H 8.070 8.070 7.978 0.092 RESID 89 (D): N 121.150 121.150 117.315 3.835 RESID 89 (D): HA 5.246 5.246 5.257 -0.011 RESID 89 (D): C 176.220 176.220 176.139 0.081 RESID 89 (D): CA 52.470 52.470 52.784 -0.314 RESID 89 (D): CB 42.480 42.480 44.245 -1.765 RESID 90 (Q): N 123.970 123.970 122.299 1.671 RESID 90 (Q): HA 3.488 3.488 4.068 -0.580 RESID 90 (Q): C 173.646 173.646 175.871 -2.225 RESID 90 (Q): CA 58.310 58.310 57.335 0.975 RESID 90 (Q): CB 28.210 28.210 28.498 -0.288 RESID 90 (Q): H 8.623 8.623 8.582 0.041 RESID 91 (L): N 118.017 118.017 118.659 -0.642 RESID 91 (L): HA 4.375 4.375 4.266 0.109 RESID 91 (L): C 180.160 180.160 178.924 1.236 RESID 91 (L): CA 56.060 56.060 56.046 0.014 RESID 91 (L): CB 41.550 41.550 42.147 -0.597 RESID 91 (L): H 7.046 7.046 8.693 -1.647 RESID 92 (G): N 110.028 110.028 105.309 4.719 RESID 92 (G): C 174.912 174.912 174.179 0.733 RESID 92 (G): CA 46.180 46.180 46.084 0.096 RESID 92 (G): H 9.238 9.238 8.871 0.367 RESID 93 (Y): N 115.910 115.910 119.355 -3.445 RESID 93 (Y): HA 5.009 5.009 5.172 -0.163 RESID 93 (Y): C 176.850 176.850 178.095 -1.245 RESID 93 (Y): CA 56.730 56.730 58.718 -1.988 RESID 93 (Y): CB 38.130 38.130 40.211 -2.081 RESID 93 (Y): H 6.962 6.962 7.597 -0.635 RESID 94 (G): N 111.630 111.630 106.846 4.784 RESID 94 (G): C 177.777 177.777 176.542 1.235 RESID 94 (G): CA 50.030 50.030 46.915 3.115 RESID 94 (G): H 7.835 7.835 8.600 -0.765 RESID 95 (E): N 122.450 122.450 121.912 0.538 RESID 95 (E): HA 3.918 3.918 3.965 -0.047 RESID 95 (E): C 175.300 175.300 176.654 -1.354 RESID 95 (E): CA 58.100 58.100 58.615 -0.515 RESID 95 (E): CB 27.511 27.511 29.109 -1.598 RESID 96 (W): N 118.790 118.790 114.592 4.198 RESID 96 (W): HA 5.444 5.444 4.966 0.478 RESID 96 (W): C 179.280 179.280 175.702 3.578 RESID 96 (W): CA 57.015 57.015 55.935 1.079 RESID 96 (W): CB 30.020 30.020 29.634 0.386 RESID 96 (W): H 8.070 8.070 8.164 -0.094 RESID 97 (F): N 128.067 128.067 123.781 4.286 RESID 97 (F): HA 5.305 5.305 4.233 1.072 RESID 97 (F): C 173.227 173.227 176.085 -2.858 RESID 97 (F): CA 56.720 56.720 59.368 -2.648 RESID 97 (F): CB 39.940 39.940 39.172 0.768 RESID 97 (F): H 7.165 7.165 8.060 -0.895 RESID 98 (L): N 114.306 114.306 123.855 -9.549 RESID 98 (L): HA 3.490 3.490 3.654 -0.164 RESID 98 (L): C 179.365 179.365 177.176 2.189 RESID 98 (L): CA 55.460 55.460 55.360 0.100 RESID 98 (L): CB 38.230 38.230 38.442 -0.212 RESID 98 (L): H 7.453 7.453 8.548 -1.095 RESID 99 (D): N 122.354 122.354 120.733 1.621 RESID 99 (D): HA 3.933 3.933 4.316 -0.383 RESID 99 (D): C 178.800 178.800 177.214 1.586 RESID 99 (D): CA 59.180 59.180 57.690 1.490 RESID 99 (D): CB 40.430 40.430 41.325 -0.895 RESID 100 (A): N 118.568 118.568 121.746 -3.178 RESID 100 (A): HA 3.840 3.840 4.061 -0.221 RESID 100 (A): C 178.500 178.500 179.147 -0.647 RESID 100 (A): CA 54.916 54.916 55.084 -0.168 RESID 100 (A): CB 19.660 19.660 18.496 1.164 RESID 100 (A): H 8.682 8.682 7.752 0.930 RESID 101 (L): N 118.815 118.815 120.511 -1.696 RESID 101 (L): HA 3.680 3.680 3.961 -0.281 RESID 101 (L): C 178.930 178.930 178.895 0.035 RESID 101 (L): CA 57.700 57.700 57.675 0.025 RESID 101 (L): CB 42.400 42.400 41.537 0.863 RESID 101 (L): H 6.637 6.637 7.252 -0.615 RESID 102 (G): N 103.700 103.700 106.298 -2.598 RESID 102 (G): C 175.530 175.530 176.070 -0.540 RESID 102 (G): CA 48.000 48.000 47.251 0.749 RESID 102 (G): H 7.330 7.330 7.998 -0.668 RESID 103 (M): N 120.330 120.330 121.633 -1.303 RESID 103 (M): HA 4.254 4.254 4.248 0.006 RESID 103 (M): C 179.688 179.688 178.614 1.074 RESID 103 (M): CA 59.615 59.615 59.545 0.070 RESID 103 (M): CB 33.290 33.290 32.592 0.698 RESID 103 (M): H 8.407 8.407 7.842 0.565 RESID 104 (L): N 123.450 123.450 119.910 3.540 RESID 104 (L): HA 4.196 4.196 3.684 0.512 RESID 104 (L): C 177.620 177.620 178.756 -1.136 RESID 104 (L): CA 57.970 57.970 57.971 -0.001 RESID 104 (L): CB 41.300 41.300 41.262 0.038 RESID 104 (L): H 8.330 8.330 8.597 -0.267 RESID 105 (H): N 119.040 119.040 119.251 -0.211 RESID 105 (H): HA 3.877 3.877 4.073 -0.196 RESID 105 (H): C 177.100 177.100 176.997 0.103 RESID 105 (H): CA 60.970 60.970 60.681 0.289 RESID 105 (H): CB 28.593 28.593 29.764 -1.171 RESID 105 (H): H 8.050 8.050 8.306 -0.256 RESID 106 (D): N 119.950 119.950 119.156 0.794 RESID 106 (D): HA 4.330 4.330 4.344 -0.014 RESID 106 (D): C 179.300 179.300 178.409 0.891 RESID 106 (D): CA 57.810 57.810 57.304 0.506 RESID 106 (D): CB 40.400 40.400 41.145 -0.745 RESID 107 (K): N 122.060 122.060 119.980 2.080 RESID 107 (K): HA 4.133 4.133 4.049 0.084 RESID 107 (K): C 178.100 178.100 179.415 -1.315 RESID 107 (K): CA 58.200 58.200 58.696 -0.496 RESID 107 (K): CB 32.360 32.360 32.167 0.193 RESID 108 (L): N 115.610 115.610 117.900 -2.290 RESID 108 (L): HA 4.068 4.068 4.121 -0.053 RESID 108 (L): C 178.866 178.866 178.331 0.535 RESID 108 (L): CA 55.954 55.954 56.838 -0.884 RESID 108 (L): CB 42.160 42.160 41.581 0.579 RESID 108 (L): H 7.828 7.828 8.436 -0.608 RESID 109 (S): N 116.362 116.362 115.207 1.155 RESID 109 (S): HA 4.299 4.299 4.243 0.056 RESID 109 (S): C 175.660 175.660 176.764 -1.104 RESID 109 (S): CA 62.350 62.350 61.277 1.073 RESID 109 (S): CB 62.815 62.815 62.947 -0.133 RESID 109 (S): H 8.278 8.278 8.573 -0.295 RESID 110 (T): N 110.230 110.230 115.345 -5.115 RESID 110 (T): HA 4.615 4.615 4.224 0.391 RESID 110 (T): C 175.990 175.990 175.506 0.484 RESID 110 (T): CA 62.090 62.090 64.230 -2.139 RESID 110 (T): CB 68.800 68.800 68.477 0.324 RESID 110 (T): H 7.211 7.211 7.830 -0.619 RESID 111 (K): N 119.900 119.900 119.739 0.161 RESID 111 (K): HA 4.512 4.512 4.384 0.128 RESID 111 (K): C 176.916 176.916 176.433 0.483 RESID 111 (K): CA 55.654 55.654 55.156 0.498 RESID 111 (K): CB 30.843 30.843 32.097 -1.254 RESID 112 (G): N 107.910 107.910 108.484 -0.574 RESID 112 (G): C 176.250 176.250 174.073 2.177 RESID 112 (G): CA 47.040 47.040 45.721 1.319 RESID 112 (G): H 8.366 8.366 7.650 0.716 RESID 113 (V): N 113.530 113.530 116.247 -2.717 RESID 113 (V): HA 4.474 4.474 4.420 0.054 RESID 113 (V): C 174.630 174.630 174.519 0.111 RESID 113 (V): CA 59.450 59.450 59.929 -0.479 RESID 113 (V): CB 32.550 32.550 32.714 -0.164 RESID 113 (V): H 6.903 6.903 6.951 -0.048 RESID 114 (K): N 123.020 123.020 121.555 1.465 RESID 114 (K): HA 4.505 4.505 4.507 -0.002 RESID 114 (K): C 175.000 175.000 174.916 0.084 RESID 114 (K): CA 54.200 54.200 54.786 -0.586 RESID 114 (K): CB 33.340 33.340 35.028 -1.688 RESID 115 (F): N 123.290 123.290 121.418 1.872 RESID 115 (F): HA 5.713 5.713 5.699 0.014 RESID 115 (F): C 177.605 177.605 176.365 1.240 RESID 115 (F): CA 58.610 58.610 56.758 1.852 RESID 115 (F): CB 41.000 41.000 41.581 -0.581 RESID 115 (F): H 8.494 8.494 8.446 0.048 RESID 116 (V): N 115.790 115.790 114.246 1.544 RESID 116 (V): HA 4.492 4.492 4.377 0.115 RESID 116 (V): C 175.414 175.414 175.991 -0.577 RESID 116 (V): CA 58.986 58.986 59.559 -0.573 RESID 116 (V): CB 34.100 34.100 34.547 -0.447 RESID 116 (V): H 8.889 8.889 8.136 0.753 RESID 117 (G): N 108.300 108.300 107.331 0.969 RESID 117 (G): C 176.180 176.180 174.772 1.408 RESID 117 (G): CA 47.800 47.800 45.389 2.411 RESID 117 (G): H 9.810 9.810 8.606 1.204 RESID 118 (Y): N 120.050 120.050 119.161 0.889 RESID 118 (Y): HA 4.954 4.954 4.746 0.208 RESID 118 (Y): C 177.450 177.450 175.907 1.543 RESID 118 (Y): CA 56.240 56.240 57.288 -1.048 RESID 118 (Y): CB 36.110 36.110 39.283 -3.173 RESID 118 (Y): H 8.592 8.592 7.550 1.042 RESID 119 (W): N 125.500 125.500 120.392 5.108 RESID 119 (W): HA 6.028 6.028 5.149 0.879 RESID 119 (W): C 173.090 173.090 174.069 -0.979 RESID 119 (W): CA 53.900 53.900 54.473 -0.573 RESID 119 (W): CB 36.250 36.250 33.218 3.032 RESID 119 (W): H 7.926 7.926 8.157 -0.231 RESID 120 (P): HA 4.810 4.810 4.710 0.100 RESID 120 (P): CA 63.680 63.680 62.678 1.002 RESID 120 (P): CB 32.250 32.250 32.797 -0.547 RESID 121 (T): N 109.114 109.114 110.589 -1.475 RESID 121 (T): HA 4.142 4.142 3.453 0.689 RESID 121 (T): C 176.300 176.300 175.585 0.715 RESID 121 (T): CA 61.230 61.230 62.898 -1.668 RESID 121 (T): CB 69.890 69.890 68.598 1.292 RESID 121 (T): H 7.356 7.356 8.336 -0.980 RESID 122 (E): N 123.980 123.980 122.437 1.543 RESID 122 (E): HA 4.238 4.238 4.025 0.213 RESID 122 (E): C 177.830 177.830 177.678 0.152 RESID 122 (E): CA 58.230 58.230 57.782 0.448 RESID 122 (E): CB 29.770 29.770 29.830 -0.060 RESID 123 (G): N 114.570 114.570 113.397 1.173 RESID 123 (G): C 173.700 173.700 174.266 -0.566 RESID 123 (G): CA 45.400 45.400 45.383 0.017 RESID 123 (G): H 9.181 9.181 8.729 0.452 RESID 124 (Y): N 118.923 118.923 122.137 -3.214 RESID 124 (Y): HA 5.310 5.310 4.719 0.591 RESID 124 (Y): C 175.680 175.680 175.298 0.382 RESID 124 (Y): CA 56.470 56.470 58.402 -1.932 RESID 124 (Y): CB 41.000 41.000 40.239 0.761 RESID 124 (Y): H 7.877 7.877 7.783 0.094 RESID 125 (E): N 124.890 124.890 122.875 2.015 RESID 125 (E): HA 4.700 4.700 4.629 0.071 RESID 125 (E): C 172.880 172.880 175.277 -2.397 RESID 125 (E): CA 55.430 55.430 55.552 -0.122 RESID 125 (E): CB 31.420 31.420 31.103 0.317 RESID 126 (F): N 119.166 119.166 119.597 -0.431 RESID 126 (F): HA 4.809 4.809 4.778 0.031 RESID 126 (F): C 173.750 173.750 174.948 -1.198 RESID 126 (F): CA 56.790 56.790 58.416 -1.626 RESID 126 (F): CB 40.050 40.050 39.645 0.405 RESID 126 (F): H 7.716 7.716 8.078 -0.362 RESID 127 (T): N 106.800 106.800 114.014 -7.214 RESID 127 (T): HA 4.400 4.400 3.337 1.063 RESID 127 (T): C 175.300 175.300 174.489 0.811 RESID 127 (T): CA 61.100 61.100 63.128 -2.028 RESID 127 (T): CB 70.600 70.600 68.045 2.555 RESID 127 (T): H 7.220 7.220 6.723 0.497 RESID 128 (S): N 118.360 118.360 116.059 2.301 RESID 128 (S): HA 4.680 4.680 4.481 0.199 RESID 128 (S): C 175.720 175.720 173.862 1.858 RESID 128 (S): CA 56.250 56.250 57.373 -1.123 RESID 128 (S): CB 65.635 65.635 64.014 1.621 RESID 128 (S): H 7.411 7.411 7.953 -0.542 RESID 129 (P): HA 4.775 4.775 4.523 0.252 RESID 129 (P): CA 62.500 62.500 64.358 -1.857 RESID 129 (P): CB 32.400 32.400 32.240 0.160 RESID 130 (K): N 122.014 122.014 118.875 3.139 RESID 130 (K): HA 4.233 4.233 4.452 -0.219 RESID 130 (K): CA 61.700 61.700 57.947 3.753 RESID 130 (K): CB 30.570 30.570 30.335 0.235 RESID 131 (P): HA 4.518 4.518 4.488 0.030 RESID 131 (P): C 174.000 174.000 175.011 -1.011 RESID 131 (P): CA 64.700 64.700 62.669 2.031 RESID 131 (P): CB 31.200 31.200 29.890 1.310 RESID 132 (V): N 113.260 113.260 116.190 -2.930 RESID 132 (V): HA 5.200 5.200 4.870 0.330 RESID 132 (V): C 175.210 175.210 174.830 0.380 RESID 132 (V): CA 59.620 59.620 60.126 -0.506 RESID 132 (V): CB 34.980 34.980 36.048 -1.068 RESID 132 (V): H 6.697 6.697 7.504 -0.807 RESID 133 (I): N 119.940 119.940 118.017 1.923 RESID 133 (I): HA 4.380 4.380 4.476 -0.096 RESID 133 (I): C 175.440 175.440 175.245 0.195 RESID 133 (I): CA 60.450 60.450 58.977 1.473 RESID 133 (I): CB 42.100 42.100 39.971 2.129 RESID 133 (I): H 8.756 8.756 8.625 0.131 RESID 134 (A): N 122.632 122.632 123.931 -1.299 RESID 134 (A): HA 3.960 3.960 3.912 0.048 RESID 134 (A): C 178.312 178.312 177.237 1.075 RESID 134 (A): CA 53.080 53.080 54.594 -1.514 RESID 134 (A): CB 16.836 16.836 17.222 -0.386 RESID 134 (A): H 8.523 8.523 8.482 0.041 RESID 135 (D): N 117.366 117.366 122.690 -5.324 RESID 135 (D): HA 4.252 4.252 4.664 -0.412 RESID 135 (D): C 176.387 176.387 176.654 -0.267 RESID 135 (D): CA 55.210 55.210 53.372 1.838 RESID 135 (D): CB 39.700 39.700 41.238 -1.538 RESID 136 (G): N 104.310 104.310 108.043 -3.733 RESID 136 (G): C 174.922 174.922 174.955 -0.033 RESID 136 (G): CA 45.100 45.100 45.369 -0.269 RESID 136 (G): H 7.610 7.610 8.322 -0.712 RESID 137 (Q): N 118.784 118.784 117.815 0.969 RESID 137 (Q): HA 4.055 4.055 4.447 -0.392 RESID 137 (Q): C 176.390 176.390 175.452 0.938 RESID 137 (Q): CA 57.640 57.640 55.830 1.810 RESID 137 (Q): CB 30.230 30.230 30.253 -0.023 RESID 137 (Q): H 7.870 7.870 7.891 -0.021 RESID 138 (L): N 118.040 118.040 115.769 2.271 RESID 138 (L): HA 4.987 4.987 5.024 -0.037 RESID 138 (L): C 175.913 175.913 175.036 0.877 RESID 138 (L): CA 53.600 53.600 53.201 0.399 RESID 138 (L): CB 46.400 46.400 44.964 1.436 RESID 138 (L): H 7.356 7.356 7.185 0.171 RESID 139 (F): N 119.060 119.060 119.471 -0.411 RESID 139 (F): HA 5.310 5.310 4.904 0.406 RESID 139 (F): C 178.780 178.780 177.500 1.280 RESID 139 (F): CA 56.850 56.850 56.939 -0.089 RESID 139 (F): CB 43.460 43.460 39.886 3.574 RESID 139 (F): H 10.094 10.094 8.956 1.138 RESID 140 (V): N 109.690 109.690 116.121 -6.431 RESID 140 (V): HA 3.481 3.481 3.346 0.135 RESID 140 (V): C 172.790 172.790 175.574 -2.784 RESID 140 (V): CA 62.000 62.000 63.630 -1.629 RESID 140 (V): CB 30.550 30.550 31.023 -0.473 RESID 140 (V): H 7.470 7.470 8.093 -0.623 RESID 141 (G): N 107.060 107.060 105.314 1.746 RESID 141 (G): C 171.513 171.513 172.564 -1.051 RESID 141 (G): CA 45.430 45.430 44.504 0.926 RESID 141 (G): H 7.137 7.137 7.303 -0.166 RESID 142 (L): N 117.863 117.863 120.908 -3.045 RESID 142 (L): HA 2.975 2.975 4.102 -1.127 RESID 142 (L): C 173.640 173.640 175.159 -1.519 RESID 142 (L): CA 55.920 55.920 54.742 1.178 RESID 142 (L): CB 37.550 37.550 42.132 -4.582 RESID 142 (L): H 7.517 7.517 7.887 -0.370 RESID 143 (A): N 126.990 126.990 129.122 -2.132 RESID 143 (A): HA 4.277 4.277 4.315 -0.038 RESID 143 (A): C 175.730 175.730 175.523 0.207 RESID 143 (A): CA 49.440 49.440 50.314 -0.874 RESID 143 (A): CB 23.310 23.310 19.248 4.062 RESID 143 (A): H 5.186 5.186 8.105 -2.919 RESID 144 (L): N 125.477 125.477 122.555 2.922 RESID 144 (L): HA 4.780 4.780 4.642 0.138 RESID 144 (L): C 174.473 174.473 174.998 -0.525 RESID 144 (L): CA 53.240 53.240 53.492 -0.252 RESID 144 (L): CB 45.300 45.300 45.741 -0.441 RESID 144 (L): H 8.758 8.758 8.014 0.744 RESID 145 (D): N 118.915 118.915 119.158 -0.243 RESID 145 (D): HA 5.532 5.532 5.372 0.160 RESID 145 (D): C 176.470 176.470 176.296 0.174 RESID 145 (D): CA 52.630 52.630 53.022 -0.392 RESID 145 (D): CB 43.000 43.000 44.151 -1.151 RESID 146 (E): N 124.813 124.813 125.017 -0.204 RESID 146 (E): HA 4.376 4.376 4.600 -0.224 RESID 146 (E): C 177.290 177.290 176.924 0.366 RESID 146 (E): CA 56.120 56.120 56.347 -0.227 RESID 146 (E): CB 30.150 30.150 30.087 0.063 RESID 147 (T): N 118.328 118.328 113.474 4.854 RESID 147 (T): HA 4.200 4.200 4.491 -0.291 RESID 147 (T): C 175.683 175.683 174.792 0.891 RESID 147 (T): CA 66.250 66.250 63.907 2.343 RESID 147 (T): CB 69.600 69.600 69.938 -0.338 RESID 147 (T): H 8.562 8.562 9.003 -0.441 RESID 148 (N): N 115.550 115.550 118.137 -2.587 RESID 148 (N): HA 4.987 4.987 5.015 -0.028 RESID 148 (N): C 175.870 175.870 175.163 0.707 RESID 148 (N): CA 53.700 53.700 54.506 -0.806 RESID 148 (N): CB 41.880 41.880 39.995 1.885 RESID 148 (N): H 9.118 9.118 8.411 0.707 RESID 149 (Q): N 117.400 117.400 120.299 -2.899 RESID 149 (Q): HA 4.843 4.843 4.336 0.507 RESID 149 (Q): C 177.780 177.780 176.407 1.373 RESID 149 (Q): CA 53.900 53.900 55.512 -1.612 RESID 149 (Q): CB 29.300 29.300 28.967 0.333 RESID 149 (Q): H 7.555 7.555 8.559 -1.004 RESID 150 (Y): N 120.674 120.674 117.455 3.219 RESID 150 (Y): HA 4.528 4.528 4.210 0.318 RESID 150 (Y): C 177.830 177.830 176.946 0.884 RESID 150 (Y): CA 58.487 58.487 58.944 -0.457 RESID 150 (Y): CB 36.600 36.600 36.994 -0.394 RESID 150 (Y): H 6.983 6.983 7.676 -0.693 RESID 151 (D): N 120.810 120.810 118.969 1.841 RESID 151 (D): HA 4.515 4.515 4.580 -0.065 RESID 151 (D): C 176.400 176.400 177.683 -1.283 RESID 151 (D): CA 55.400 55.400 56.200 -0.800 RESID 151 (D): CB 39.080 39.080 40.985 -1.905 RESID 152 (L): N 118.083 118.083 119.275 -1.192 RESID 152 (L): HA 4.676 4.676 4.394 0.282 RESID 152 (L): C 178.470 178.470 178.474 -0.004 RESID 152 (L): CA 54.600 54.600 56.258 -1.658 RESID 152 (L): CB 42.600 42.600 42.191 0.409 RESID 152 (L): H 7.453 7.453 7.776 -0.323 RESID 153 (S): N 116.407 116.407 116.026 0.381 RESID 153 (S): HA 3.960 3.960 4.092 -0.132 RESID 153 (S): C 174.590 174.590 176.048 -1.458 RESID 153 (S): CA 63.400 63.400 62.924 0.476 RESID 153 (S): CB 63.100 63.100 62.757 0.343 RESID 153 (S): H 7.360 7.360 8.773 -1.413 RESID 154 (D): N 121.960 121.960 120.844 1.116 RESID 154 (D): HA 4.310 4.310 4.428 -0.118 RESID 154 (D): C 178.640 178.640 177.448 1.192 RESID 154 (D): CA 59.000 59.000 57.294 1.706 RESID 154 (D): CB 39.570 39.570 41.067 -1.497 RESID 155 (E): N 121.310 121.310 119.056 2.254 RESID 155 (E): HA 4.185 4.185 4.020 0.165 RESID 155 (E): C 179.600 179.600 178.992 0.608 RESID 155 (E): CA 59.450 59.450 59.015 0.435 RESID 155 (E): CB 29.400 29.400 29.506 -0.106 RESID 156 (R): N 121.394 121.394 118.985 2.409 RESID 156 (R): HA 4.300 4.300 4.339 -0.039 RESID 156 (R): C 177.330 177.330 178.673 -1.343 RESID 156 (R): CA 60.460 60.460 58.270 2.190 RESID 156 (R): CB 30.760 30.760 30.441 0.319 RESID 157 (I): N 118.390 118.390 121.498 -3.108 RESID 157 (I): HA 3.434 3.434 3.779 -0.345 RESID 157 (I): C 178.814 178.814 178.103 0.711 RESID 157 (I): CA 66.694 66.694 65.657 1.037 RESID 157 (I): CB 38.853 38.853 37.905 0.948 RESID 157 (I): H 8.966 8.966 7.616 1.350 RESID 158 (Q): N 120.060 120.060 118.641 1.419 RESID 158 (Q): HA 3.956 3.956 4.009 -0.053 RESID 158 (Q): C 178.843 178.843 178.805 0.038 RESID 158 (Q): CA 60.600 60.600 58.868 1.732 RESID 158 (Q): CB 28.390 28.390 27.905 0.485 RESID 158 (Q): H 8.394 8.394 7.900 0.494 RESID 159 (S): N 115.613 115.613 116.240 -0.627 RESID 159 (S): HA 4.455 4.455 4.365 0.090 RESID 159 (S): C 177.330 177.330 176.741 0.589 RESID 159 (S): CA 62.400 62.400 61.029 1.371 RESID 159 (S): CB 63.760 63.760 63.234 0.526 RESID 159 (S): H 8.460 8.460 7.860 0.600 RESID 160 (W): N 126.820 126.820 125.237 1.583 RESID 160 (W): HA 4.465 4.465 4.212 0.254 RESID 160 (W): C 178.050 178.050 177.526 0.524 RESID 160 (W): CA 62.700 62.700 61.958 0.742 RESID 160 (W): CB 29.360 29.360 29.407 -0.047 RESID 160 (W): H 9.318 9.318 8.488 0.830 RESID 161 (C): N 116.750 116.750 117.786 -1.036 RESID 161 (C): HA 3.883 3.883 3.781 0.102 RESID 161 (C): C 176.270 176.270 176.805 -0.535 RESID 161 (C): CA 65.360 65.360 64.198 1.163 RESID 161 (C): CB 27.880 27.880 26.918 0.962 RESID 161 (C): H 8.950 8.950 9.048 -0.098 RESID 162 (E): N 118.096 118.096 120.120 -2.024 RESID 162 (E): HA 3.930 3.930 4.118 -0.188 RESID 162 (E): C 178.680 178.680 177.407 1.273 RESID 162 (E): CA 59.730 59.730 59.125 0.605 RESID 162 (E): CB 29.430 29.430 29.373 0.057 RESID 163 (Q): N 120.790 120.790 117.706 3.084 RESID 163 (Q): HA 4.177 4.177 4.093 0.084 RESID 163 (Q): C 179.690 179.690 178.093 1.597 RESID 163 (Q): CA 59.540 59.540 57.824 1.716 RESID 163 (Q): CB 29.000 29.000 28.771 0.229 RESID 163 (Q): H 8.205 8.205 7.518 0.687 RESID 164 (I): N 114.860 114.860 118.724 -3.864 RESID 164 (I): HA 4.043 4.043 3.875 0.168 RESID 164 (I): C 178.680 178.680 177.316 1.364 RESID 164 (I): CA 66.210 66.210 64.007 2.204 RESID 164 (I): CB 37.700 37.700 37.635 0.066 RESID 164 (I): H 9.005 9.005 8.029 0.976 RESID 165 (L): N 123.900 123.900 115.929 7.971 RESID 165 (L): HA 4.150 4.150 4.227 -0.077 RESID 165 (L): C 180.520 180.520 177.263 3.257 RESID 165 (L): CA 58.300 58.300 57.140 1.160 RESID 165 (L): CB 41.050 41.050 41.250 -0.200 RESID 165 (L): H 7.825 7.825 8.011 -0.186 RESID 166 (N): N 120.112 120.112 117.930 2.182 RESID 166 (N): HA 4.583 4.583 4.767 -0.184 RESID 166 (N): C 178.440 178.440 177.113 1.327 RESID 166 (N): CA 56.420 56.420 55.944 0.476 RESID 166 (N): CB 38.420 38.420 39.839 -1.419 RESID 166 (N): H 7.760 7.760 7.939 -0.179 RESID 167 (E): N 121.370 121.370 121.824 -0.454 RESID 167 (E): HA 4.103 4.103 4.001 0.102 RESID 167 (E): C 180.332 180.332 179.355 0.977 RESID 167 (E): CA 60.150 60.150 59.755 0.395 RESID 167 (E): CB 31.020 31.020 29.678 1.342 RESID 168 (M): N 118.532 118.532 117.311 1.221 RESID 168 (M): HA 4.015 4.015 4.270 -0.255 RESID 168 (M): C 176.600 176.600 178.047 -1.447 RESID 168 (M): CA 59.300 59.300 59.343 -0.043 RESID 168 (M): CB 33.400 33.400 32.825 0.575 RESID 168 (M): H 8.718 8.718 8.452 0.266 RESID 169 (A): N 121.922 121.922 122.595 -0.673 RESID 169 (A): HA 4.174 4.174 4.219 -0.045 RESID 169 (A): C 179.410 179.410 179.681 -0.271 RESID 169 (A): CA 54.400 54.400 54.838 -0.438 RESID 169 (A): CB 18.410 18.410 18.525 -0.115 RESID 169 (A): H 7.448 7.448 7.834 -0.386 RESID 170 (E): N 117.300 117.300 117.130 0.170 RESID 170 (E): HA 4.095 4.095 4.103 -0.008 RESID 170 (E): C 177.470 177.470 178.370 -0.900 RESID 170 (E): CA 57.950 57.950 58.545 -0.595 RESID 170 (E): CB 29.775 29.775 29.537 0.238 RESID 171 (H): N 117.944 117.944 118.181 -0.237 RESID 171 (H): HA 4.500 4.500 4.296 0.204 RESID 171 (H): C 175.120 175.120 176.716 -1.596 RESID 171 (H): CA 57.200 57.200 58.608 -1.408 RESID 171 (H): CB 30.600 30.600 29.957 0.643 RESID 171 (H): H 7.788 7.788 7.716 0.072 RESID 172 (Y): N 120.040 120.040 118.794 1.246 RESID 172 (Y): HA 4.593 4.593 4.318 0.275 RESID 172 (Y): C 174.612 174.612 175.948 -1.336 RESID 172 (Y): CA 57.980 57.980 58.700 -0.720 RESID 172 (Y): CB 38.980 38.980 38.798 0.182 RESID 172 (Y): H 7.820 7.820 7.934 -0.114 N HA C CA CB H RESID 3 (M): 1.729 0.179 -0.806 0.432 -2.584 -0.433 RESID 4 (G): 6.208 ----- -1.797 -0.790 ----- -0.064 RESID 5 (L): 2.574 1.235 1.301 1.077 3.315 0.257 RESID 6 (F): -0.650 0.048 -1.757 -1.403 0.097 -0.198 RESID 7 (Y): 0.511 0.112 -2.075 -1.075 0.311 -0.205 RESID 8 (G): 0.112 ----- -0.735 -1.033 ----- -1.536 RESID 9 (S): -0.781 0.162 0.244 0.715 0.636 1.538 RESID 10 (S): 10.864 0.364 0.355 1.412 0.639 2.692 RESID 11 (T): 1.666 0.521 -0.877 -1.500 -2.253 1.181 RESID 12 (C): -5.212 -0.737 0.804 5.048 -1.800 0.050 RESID 13 (Y): 5.208 -0.182 2.882 5.008 -0.739 3.566 RESID 14 (T): 10.665 0.015 1.417 1.318 -0.210 2.792 RESID 15 (E): -0.185 -0.470 -1.910 -0.479 1.076 ----- RESID 16 (M): 1.658 -0.255 1.340 0.023 0.152 -0.126 RESID 17 (A): 0.176 0.004 -0.693 0.063 0.007 0.042 RESID 18 (A): 0.133 0.034 -0.015 -0.099 1.107 -0.203 RESID 19 (E): -1.456 -0.216 -0.812 0.199 -0.091 ----- RESID 20 (K): -0.059 0.066 0.040 0.057 0.406 ----- RESID 21 (I): 0.369 -0.311 -0.603 0.076 0.426 -0.488 RESID 22 (R): 0.170 -0.291 -0.815 -0.014 -0.773 ----- RESID 23 (D): -0.483 -0.049 -0.445 -0.420 -0.624 ----- RESID 24 (I): 1.847 0.011 0.345 -0.806 0.107 -0.201 RESID 25 (I): 4.056 -0.223 0.005 2.632 -0.720 0.372 RESID 26 (G): 3.770 ----- 1.429 -0.347 ----- 0.223 RESID 27 (P): ----- -0.341 -0.204 1.113 0.090 ----- RESID 28 (E): -1.930 0.083 -0.368 -0.859 -0.783 ----- RESID 29 (L): 8.359 -0.041 0.080 0.494 1.194 0.359 RESID 30 (V): -2.930 -0.325 -1.663 -1.557 1.585 -0.614 RESID 31 (T): 2.222 -0.207 -0.312 0.781 -0.467 -0.497 RESID 32 (L): 0.956 0.118 0.088 0.041 1.135 0.053 RESID 33 (H): -0.344 -0.394 -1.536 0.242 0.744 0.236 RESID 34 (N): 0.936 -0.569 1.908 -0.528 -0.479 0.632 RESID 35 (L): 2.520 0.139 -0.081 -0.001 1.493 0.197 RESID 36 (K): 4.793 -0.213 -0.807 1.062 0.726 ----- RESID 37 (D): -3.149 -0.011 -0.508 0.134 1.218 ----- RESID 38 (D): 0.118 -0.025 -1.093 -1.407 -0.343 ----- RESID 39 (S): -2.704 -0.123 0.715 -1.347 1.110 -0.263 RESID 40 (P): ----- -0.215 -1.095 -0.174 -0.360 ----- RESID 41 (K): 1.299 -0.109 0.921 -1.249 0.364 ----- RESID 42 (L): 1.785 -0.163 -0.055 -0.247 1.435 0.098 RESID 43 (M): 1.926 -0.617 0.860 1.700 0.942 0.184 RESID 44 (E): -6.607 -0.517 -0.960 1.221 -0.402 ----- RESID 45 (Q): -2.933 0.121 -1.801 -1.360 -0.591 -0.064 RESID 46 (Y): -1.181 0.324 -1.729 -1.358 3.280 -0.276 RESID 47 (D): -0.255 0.064 0.373 -0.715 1.012 ----- RESID 48 (V): 2.461 0.272 0.156 -1.262 0.126 0.242 RESID 49 (L): 4.620 0.163 -0.680 -1.244 -0.817 0.368 RESID 50 (I): 3.919 0.621 0.711 -1.030 -0.773 0.003 RESID 51 (L): -0.549 0.176 -1.568 -0.476 -2.775 0.139 RESID 52 (G): -1.658 ----- 2.706 -0.769 ----- 0.406 RESID 53 (I): 7.181 0.356 -0.480 -0.165 3.293 0.579 RESID 54 (P): ----- 0.481 -1.468 0.072 -0.300 ----- RESID 55 (T): -7.700 -0.084 -1.624 -0.795 0.918 -1.721 RESID 56 (W): 2.396 -1.808 -2.901 -0.680 2.478 0.089 RESID 57 (D): -5.326 0.318 -1.398 1.291 0.420 ----- RESID 58 (F): -3.855 -0.322 0.476 0.474 -1.934 -0.141 RESID 59 (G): -0.144 ----- -1.216 0.840 ----- -0.617 RESID 60 (E): 0.394 -0.015 -0.111 -1.236 -0.385 ----- RESID 61 (I): -1.021 -0.491 -1.096 -0.216 0.296 -0.197 RESID 62 (Q): 1.576 -0.309 -0.031 0.859 -2.404 -2.961 RESID 63 (E): -1.468 -0.297 -0.233 1.935 0.759 ----- RESID 64 (D): -1.023 0.067 1.250 1.705 0.043 ----- RESID 65 (W): -0.729 -0.123 0.612 -0.033 0.433 -0.600 RESID 66 (E): 2.723 -0.029 -0.336 0.571 -0.362 ----- RESID 67 (A): -0.494 -0.001 0.328 -0.073 -0.109 0.033 RESID 68 (V): -5.280 0.315 -0.150 -3.038 -0.018 -0.336 RESID 69 (W): 3.589 -0.016 1.634 -1.519 1.773 -0.795 RESID 70 (D): -3.792 0.065 -0.310 -1.277 -1.124 ----- RESID 71 (Q): 0.574 0.058 0.089 -0.758 0.233 0.264 RESID 72 (L): -0.816 -0.170 0.564 0.197 0.037 -0.320 RESID 73 (D): -1.850 -0.256 0.074 1.089 -1.395 ----- RESID 74 (D): -2.669 0.114 -0.682 -0.614 0.113 ----- RESID 75 (L): -1.075 -0.078 1.015 -0.064 0.784 -0.352 RESID 76 (N): 5.059 0.099 0.185 -0.620 -1.053 1.127 RESID 77 (L): 0.073 -0.171 -1.283 -1.632 0.504 0.545 RESID 78 (E): -0.781 -0.496 0.832 1.163 0.205 ----- RESID 79 (G): -1.344 ----- 0.310 0.041 ----- -0.302 RESID 80 (K): 1.317 -0.225 -0.844 1.018 -0.548 ----- RESID 81 (I): 0.266 0.267 -0.873 -1.688 -0.209 -0.471 RESID 82 (V): 1.924 0.351 -1.527 -0.238 0.384 -0.121 RESID 83 (A): 0.347 0.084 -0.836 -0.267 3.079 0.354 RESID 84 (L): -2.680 -0.128 -1.146 -0.484 1.620 1.237 RESID 85 (Y): -3.139 -0.339 -1.425 0.937 1.458 0.564 RESID 86 (G): 1.526 ----- -1.172 -0.309 ----- 0.370 RESID 87 (L): 5.289 0.327 2.149 0.720 -0.117 -1.300 RESID 88 (G): 1.429 ----- 1.120 1.150 ----- 0.092 RESID 89 (D): 3.835 -0.011 0.081 -0.314 -1.765 ----- RESID 90 (Q): 1.671 -0.580 -2.225 0.975 -0.288 0.041 RESID 91 (L): -0.642 0.109 1.236 0.014 -0.597 -1.647 RESID 92 (G): 4.719 ----- 0.733 0.096 ----- 0.367 RESID 93 (Y): -3.445 -0.163 -1.245 -1.988 -2.081 -0.635 RESID 94 (G): 4.784 ----- 1.235 3.115 ----- -0.765 RESID 95 (E): 0.538 -0.047 -1.354 -0.515 -1.598 ----- RESID 96 (W): 4.198 0.478 3.578 1.079 0.386 -0.094 RESID 97 (F): 4.286 1.072 -2.858 -2.648 0.768 -0.895 RESID 98 (L): -9.549 -0.164 2.189 0.100 -0.212 -1.095 RESID 99 (D): 1.621 -0.383 1.586 1.490 -0.895 ----- RESID 100 (A): -3.178 -0.221 -0.647 -0.168 1.164 0.930 RESID 101 (L): -1.696 -0.281 0.035 0.025 0.863 -0.615 RESID 102 (G): -2.598 ----- -0.540 0.749 ----- -0.668 RESID 103 (M): -1.303 0.006 1.074 0.070 0.698 0.565 RESID 104 (L): 3.540 0.512 -1.136 -0.001 0.038 -0.267 RESID 105 (H): -0.211 -0.196 0.103 0.289 -1.171 -0.256 RESID 106 (D): 0.794 -0.014 0.891 0.506 -0.745 ----- RESID 107 (K): 2.080 0.084 -1.315 -0.496 0.193 ----- RESID 108 (L): -2.290 -0.053 0.535 -0.884 0.579 -0.608 RESID 109 (S): 1.155 0.056 -1.104 1.073 -0.133 -0.295 RESID 110 (T): -5.115 0.391 0.484 -2.139 0.324 -0.619 RESID 111 (K): 0.161 0.128 0.483 0.498 -1.254 ----- RESID 112 (G): -0.574 ----- 2.177 1.319 ----- 0.716 RESID 113 (V): -2.717 0.054 0.111 -0.479 -0.164 -0.048 RESID 114 (K): 1.465 -0.002 0.084 -0.586 -1.688 ----- RESID 115 (F): 1.872 0.014 1.240 1.852 -0.581 0.048 RESID 116 (V): 1.544 0.115 -0.577 -0.573 -0.447 0.753 RESID 117 (G): 0.969 ----- 1.408 2.411 ----- 1.204 RESID 118 (Y): 0.889 0.208 1.543 -1.048 -3.173 1.042 RESID 119 (W): 5.108 0.879 -0.979 -0.573 3.032 -0.231 RESID 120 (P): ----- 0.100 ----- 1.002 -0.547 ----- RESID 121 (T): -1.475 0.689 0.715 -1.668 1.292 -0.980 RESID 122 (E): 1.543 0.213 0.152 0.448 -0.060 ----- RESID 123 (G): 1.173 ----- -0.566 0.017 ----- 0.452 RESID 124 (Y): -3.214 0.591 0.382 -1.932 0.761 0.094 RESID 125 (E): 2.015 0.071 -2.397 -0.122 0.317 ----- RESID 126 (F): -0.431 0.031 -1.198 -1.626 0.405 -0.362 RESID 127 (T): -7.214 1.063 0.811 -2.028 2.555 0.497 RESID 128 (S): 2.301 0.199 1.858 -1.123 1.621 -0.542 RESID 129 (P): ----- 0.252 ----- -1.857 0.160 ----- RESID 130 (K): 3.139 -0.219 ----- 3.753 0.235 ----- RESID 131 (P): ----- 0.030 -1.011 2.031 1.310 ----- RESID 132 (V): -2.930 0.330 0.380 -0.506 -1.068 -0.807 RESID 133 (I): 1.923 -0.096 0.195 1.473 2.129 0.131 RESID 134 (A): -1.299 0.048 1.075 -1.514 -0.386 0.041 RESID 135 (D): -5.324 -0.412 -0.267 1.838 -1.538 ----- RESID 136 (G): -3.733 ----- -0.033 -0.269 ----- -0.712 RESID 137 (Q): 0.969 -0.392 0.938 1.810 -0.023 -0.021 RESID 138 (L): 2.271 -0.037 0.877 0.399 1.436 0.171 RESID 139 (F): -0.411 0.406 1.280 -0.089 3.574 1.138 RESID 140 (V): -6.431 0.135 -2.784 -1.629 -0.473 -0.623 RESID 141 (G): 1.746 ----- -1.051 0.926 ----- -0.166 RESID 142 (L): -3.045 -1.127 -1.519 1.178 -4.582 -0.370 RESID 143 (A): -2.132 -0.038 0.207 -0.874 4.062 -2.919 RESID 144 (L): 2.922 0.138 -0.525 -0.252 -0.441 0.744 RESID 145 (D): -0.243 0.160 0.174 -0.392 -1.151 ----- RESID 146 (E): -0.204 -0.224 0.366 -0.227 0.063 ----- RESID 147 (T): 4.854 -0.291 0.891 2.343 -0.338 -0.441 RESID 148 (N): -2.587 -0.028 0.707 -0.806 1.885 0.707 RESID 149 (Q): -2.899 0.507 1.373 -1.612 0.333 -1.004 RESID 150 (Y): 3.219 0.318 0.884 -0.457 -0.394 -0.693 RESID 151 (D): 1.841 -0.065 -1.283 -0.800 -1.905 ----- RESID 152 (L): -1.192 0.282 -0.004 -1.658 0.409 -0.323 RESID 153 (S): 0.381 -0.132 -1.458 0.476 0.343 -1.413 RESID 154 (D): 1.116 -0.118 1.192 1.706 -1.497 ----- RESID 155 (E): 2.254 0.165 0.608 0.435 -0.106 ----- RESID 156 (R): 2.409 -0.039 -1.343 2.190 0.319 ----- RESID 157 (I): -3.108 -0.345 0.711 1.037 0.948 1.350 RESID 158 (Q): 1.419 -0.053 0.038 1.732 0.485 0.494 RESID 159 (S): -0.627 0.090 0.589 1.371 0.526 0.600 RESID 160 (W): 1.583 0.254 0.524 0.742 -0.047 0.830 RESID 161 (C): -1.036 0.102 -0.535 1.163 0.962 -0.098 RESID 162 (E): -2.024 -0.188 1.273 0.605 0.057 ----- RESID 163 (Q): 3.084 0.084 1.597 1.716 0.229 0.687 RESID 164 (I): -3.864 0.168 1.364 2.204 0.066 0.976 RESID 165 (L): 7.971 -0.077 3.257 1.160 -0.200 -0.186 RESID 166 (N): 2.182 -0.184 1.327 0.476 -1.419 -0.179 RESID 167 (E): -0.454 0.102 0.977 0.395 1.342 ----- RESID 168 (M): 1.221 -0.255 -1.447 -0.043 0.575 0.266 RESID 169 (A): -0.673 -0.045 -0.271 -0.438 -0.115 -0.386 RESID 170 (E): 0.170 -0.008 -0.900 -0.595 0.238 ----- RESID 171 (H): -0.237 0.204 -1.596 -1.408 0.643 0.072 RESID 172 (Y): 1.246 0.275 -1.336 -0.720 0.182 -0.114 DATA CS_STAT_INFO N RMS: 3.190 ppm Count: 165 Average Difference: -0.356 +/- 3.180 ppm DATA CS_STAT_INFO HA RMS: 0.456 ppm Count: 186 Average Difference: -0.013 +/- 0.457 ppm DATA CS_STAT_INFO C RMS: 1.194 ppm Count: 168 Average Difference: 0.045 +/- 1.197 ppm DATA CS_STAT_INFO CA RMS: 1.279 ppm Count: 171 Average Difference: -0.077 +/- 1.281 ppm DATA CS_STAT_INFO CB RMS: 1.284 ppm Count: 155 Average Difference: -0.130 +/- 1.281 ppm DATA CS_STAT_INFO HN RMS: 0.866 ppm Count: 123 Average Difference: -0.000 +/- 0.870 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (N): N 123.320 123.320 119.443 3.877 RESID 2 (N): HA 5.208 5.208 5.067 0.141 RESID 2 (N): C 174.590 174.590 174.411 0.179 RESID 2 (N): CA 53.000 53.000 52.758 0.242 RESID 2 (N): CB 39.970 39.970 40.181 -0.211 RESID 2 (N): H 9.428 9.428 8.634 0.794 RESID 3 (M): N 120.920 120.920 118.732 2.188 RESID 3 (M): HA 5.530 5.530 5.302 0.228 RESID 3 (M): C 174.400 174.400 174.866 -0.466 RESID 3 (M): CA 54.643 54.643 54.314 0.329 RESID 3 (M): CB 34.637 34.637 37.760 -3.123 RESID 3 (M): H 8.751 8.751 9.136 -0.385 RESID 4 (G): N 115.542 115.542 108.927 6.615 RESID 4 (G): C 170.413 170.413 172.081 -1.668 RESID 4 (G): CA 43.102 43.102 43.798 -0.696 RESID 4 (G): H 8.927 8.927 8.835 0.092 RESID 5 (L): N 131.030 131.030 127.766 3.264 RESID 5 (L): HA 6.402 6.402 5.319 1.083 RESID 5 (L): C 175.952 175.952 174.454 1.498 RESID 5 (L): CA 53.450 53.450 53.020 0.430 RESID 5 (L): CB 44.592 44.592 42.079 2.513 RESID 5 (L): H 8.928 8.928 8.650 0.278 RESID 6 (F): N 125.790 125.790 126.167 -0.377 RESID 6 (F): HA 5.740 5.740 5.823 -0.083 RESID 6 (F): C 174.300 174.300 175.787 -1.487 RESID 6 (F): CA 55.320 55.320 56.237 -0.917 RESID 6 (F): CB 41.230 41.230 41.780 -0.550 RESID 6 (F): H 9.237 9.237 9.463 -0.226 RESID 7 (Y): N 117.289 117.289 116.906 0.383 RESID 7 (Y): HA 5.965 5.965 5.786 0.179 RESID 7 (Y): C 171.262 171.262 173.226 -1.964 RESID 7 (Y): CA 55.400 55.400 56.309 -0.909 RESID 7 (Y): CB 41.240 41.240 41.002 0.238 RESID 7 (Y): H 8.125 8.125 8.305 -0.180 RESID 8 (G): N 107.420 107.420 106.717 0.703 RESID 8 (G): C 172.000 172.000 172.384 -0.384 RESID 8 (G): CA 43.944 43.944 44.207 -0.263 RESID 8 (G): H 7.031 7.031 8.591 -1.560 RESID 9 (S): N 118.150 118.150 116.855 1.295 RESID 9 (S): HA 5.200 5.200 5.188 0.012 RESID 9 (S): C 175.000 175.000 174.362 0.638 RESID 9 (S): CA 57.570 57.570 56.901 0.669 RESID 9 (S): CB 66.700 66.700 65.717 0.983 RESID 9 (S): H 9.604 9.604 8.360 1.244 RESID 10 (S): N 131.193 131.193 120.596 10.597 RESID 10 (S): HA 4.775 4.775 4.319 0.456 RESID 10 (S): C 175.730 175.730 175.773 -0.043 RESID 10 (S): CA 61.750 61.750 60.694 1.056 RESID 10 (S): CB 64.400 64.400 63.528 0.873 RESID 10 (S): H 11.636 11.636 8.990 2.646 RESID 11 (T): N 115.848 115.848 116.011 -0.163 RESID 11 (T): HA 4.770 4.770 4.226 0.544 RESID 11 (T): C 173.700 173.700 174.914 -1.214 RESID 11 (T): CA 60.700 60.700 62.735 -2.035 RESID 11 (T): CB 67.430 67.430 69.441 -2.011 RESID 11 (T): H 9.550 9.550 8.601 0.949 RESID 12 (C): N 109.780 109.780 116.020 -6.240 RESID 12 (C): HA 4.070 4.070 4.743 -0.673 RESID 12 (C): C 176.220 176.220 176.003 0.217 RESID 12 (C): CA 63.600 63.600 58.229 5.371 RESID 12 (C): CB 26.400 26.400 28.265 -1.865 RESID 12 (C): H 7.437 7.437 7.495 -0.058 RESID 13 (Y): N 127.830 127.830 123.012 4.818 RESID 13 (Y): HA 4.103 4.103 4.284 -0.181 RESID 13 (Y): C 180.880 180.880 178.230 2.650 RESID 13 (Y): CA 65.100 65.100 62.414 2.686 RESID 13 (Y): CB 36.835 36.835 37.824 -0.989 RESID 13 (Y): H 10.886 10.886 7.221 3.665 RESID 14 (T): N 124.428 124.428 113.457 10.971 RESID 14 (T): HA 4.160 4.160 4.123 0.037 RESID 14 (T): C 177.760 177.760 176.250 1.510 RESID 14 (T): CA 67.823 67.823 67.140 0.683 RESID 14 (T): CB 68.040 68.040 68.228 -0.188 RESID 14 (T): H 11.405 11.405 8.719 2.686 RESID 15 (E): N 123.050 123.050 123.147 -0.097 RESID 15 (E): HA 2.890 2.890 3.296 -0.406 RESID 15 (E): C 176.392 176.392 178.043 -1.651 RESID 15 (E): CA 59.200 59.200 59.446 -0.246 RESID 15 (E): CB 30.450 30.450 29.394 1.056 RESID 16 (M): N 120.173 120.173 118.352 1.821 RESID 16 (M): HA 4.050 4.050 4.154 -0.104 RESID 16 (M): C 179.940 179.940 178.696 1.244 RESID 16 (M): CA 59.240 59.240 59.236 0.005 RESID 16 (M): CB 32.970 32.970 32.906 0.064 RESID 16 (M): H 8.469 8.469 8.479 -0.010 RESID 17 (A): N 121.930 121.930 121.696 0.234 RESID 17 (A): HA 3.836 3.836 3.857 -0.021 RESID 17 (A): C 177.900 177.900 178.795 -0.895 RESID 17 (A): CA 55.200 55.200 55.096 0.104 RESID 17 (A): CB 18.000 18.000 18.120 -0.120 RESID 17 (A): H 7.880 7.880 8.288 -0.408 RESID 18 (A): N 121.477 121.477 121.368 0.109 RESID 18 (A): HA 3.737 3.737 3.851 -0.114 RESID 18 (A): C 179.380 179.380 179.542 -0.162 RESID 18 (A): CA 55.000 55.000 55.197 -0.197 RESID 18 (A): CB 18.830 18.830 17.802 1.028 RESID 18 (A): H 7.374 7.374 8.288 -0.914 RESID 19 (E): N 116.650 116.650 118.102 -1.452 RESID 19 (E): HA 3.616 3.616 3.851 -0.235 RESID 19 (E): C 178.479 178.479 179.296 -0.817 RESID 19 (E): CA 59.730 59.730 59.513 0.217 RESID 19 (E): CB 29.300 29.300 29.374 -0.074 RESID 20 (K): N 119.470 119.470 119.894 -0.424 RESID 20 (K): HA 4.050 4.050 4.022 0.028 RESID 20 (K): C 179.116 179.116 179.070 0.046 RESID 20 (K): CA 59.830 59.830 59.458 0.372 RESID 20 (K): CB 32.850 32.850 32.433 0.417 RESID 21 (I): N 121.030 121.030 120.764 0.266 RESID 21 (I): HA 3.390 3.390 3.685 -0.295 RESID 21 (I): C 177.580 177.580 178.194 -0.614 RESID 21 (I): CA 65.820 65.820 65.790 0.030 RESID 21 (I): CB 38.348 38.348 37.928 0.420 RESID 21 (I): H 8.100 8.100 8.628 -0.528 RESID 22 (R): N 119.720 119.720 119.490 0.230 RESID 22 (R): HA 3.555 3.555 3.858 -0.303 RESID 22 (R): C 177.320 177.320 178.108 -0.788 RESID 22 (R): CA 59.720 59.720 59.716 0.004 RESID 22 (R): CB 28.932 28.932 29.740 -0.808 RESID 23 (D): N 118.730 118.730 119.449 -0.719 RESID 23 (D): HA 4.363 4.363 4.410 -0.047 RESID 23 (D): C 178.330 178.330 178.784 -0.454 RESID 23 (D): CA 56.950 56.950 57.367 -0.417 RESID 23 (D): CB 40.240 40.240 40.861 -0.621 RESID 24 (I): N 121.090 121.090 119.502 1.588 RESID 24 (I): HA 3.796 3.796 3.776 0.020 RESID 24 (I): C 178.250 178.250 177.959 0.291 RESID 24 (I): CA 64.150 64.150 64.838 -0.688 RESID 24 (I): CB 38.480 38.480 38.287 0.193 RESID 24 (I): H 7.910 7.910 8.189 -0.279 RESID 25 (I): N 121.406 121.406 117.261 4.145 RESID 25 (I): HA 3.646 3.646 3.868 -0.222 RESID 25 (I): C 176.800 176.800 176.779 0.021 RESID 25 (I): CA 65.700 65.700 63.058 2.642 RESID 25 (I): CB 38.190 38.190 38.927 -0.737 RESID 25 (I): H 8.476 8.476 8.066 0.410 RESID 26 (G): N 108.900 108.900 105.167 3.733 RESID 26 (G): C 173.710 173.710 172.268 1.442 RESID 26 (G): CA 44.330 44.330 44.664 -0.334 RESID 26 (G): H 8.016 8.016 7.806 0.210 RESID 27 (P): HA 4.338 4.338 4.711 -0.373 RESID 27 (P): C 177.200 177.200 177.162 0.038 RESID 27 (P): CA 64.686 64.686 63.501 1.185 RESID 27 (P): CB 32.200 32.200 32.026 0.174 RESID 28 (E): N 116.295 116.295 117.992 -1.697 RESID 28 (E): HA 4.270 4.270 4.213 0.057 RESID 28 (E): C 176.980 176.980 177.297 -0.317 RESID 28 (E): CA 57.740 57.740 58.167 -0.427 RESID 28 (E): CB 28.670 28.670 29.609 -0.939 RESID 29 (L): N 120.250 120.250 112.032 8.218 RESID 29 (L): HA 4.636 4.636 4.709 -0.073 RESID 29 (L): C 175.770 175.770 175.559 0.211 RESID 29 (L): CA 55.800 55.800 55.023 0.777 RESID 29 (L): CB 45.100 45.100 44.051 1.049 RESID 29 (L): H 7.940 7.940 7.613 0.327 RESID 30 (V): N 118.693 118.693 120.903 -2.210 RESID 30 (V): HA 4.648 4.648 4.801 -0.153 RESID 30 (V): C 174.347 174.347 175.781 -1.434 RESID 30 (V): CA 60.868 60.868 61.427 -0.559 RESID 30 (V): CB 34.580 34.580 32.971 1.609 RESID 30 (V): H 7.434 7.434 7.975 -0.541 RESID 31 (T): N 123.800 123.800 121.942 1.858 RESID 31 (T): HA 4.362 4.362 4.574 -0.212 RESID 31 (T): C 172.964 172.964 173.314 -0.350 RESID 31 (T): CA 61.720 61.720 60.865 0.855 RESID 31 (T): CB 70.485 70.485 70.852 -0.367 RESID 31 (T): H 7.844 7.844 8.159 -0.315 RESID 32 (L): N 127.800 127.800 127.205 0.595 RESID 32 (L): HA 4.684 4.684 4.539 0.145 RESID 32 (L): C 176.600 176.600 176.520 0.080 RESID 32 (L): CA 55.155 55.155 55.099 0.056 RESID 32 (L): CB 43.850 43.850 42.719 1.131 RESID 32 (L): H 8.660 8.660 8.594 0.066 RESID 33 (H): N 119.670 119.670 119.851 -0.181 RESID 33 (H): HA 4.400 4.400 4.800 -0.400 RESID 33 (H): C 171.667 171.667 173.409 -1.742 RESID 33 (H): CA 55.200 55.200 55.165 0.035 RESID 33 (H): CB 32.200 32.200 31.825 0.375 RESID 33 (H): H 9.060 9.060 8.702 0.358 RESID 34 (N): N 124.068 124.068 123.505 0.563 RESID 34 (N): HA 3.434 3.434 4.123 -0.689 RESID 34 (N): C 178.000 178.000 175.909 2.091 RESID 34 (N): CA 51.429 51.429 51.876 -0.447 RESID 34 (N): CB 38.560 38.560 39.138 -0.577 RESID 34 (N): H 8.780 8.780 8.390 0.390 RESID 35 (L): N 129.040 129.040 126.489 2.551 RESID 35 (L): HA 4.315 4.315 4.203 0.112 RESID 35 (L): C 177.700 177.700 177.863 -0.163 RESID 35 (L): CA 56.480 56.480 56.413 0.067 RESID 35 (L): CB 42.300 42.300 40.819 1.482 RESID 35 (L): H 8.821 8.821 8.543 0.278 RESID 36 (K): N 121.043 121.043 116.565 4.478 RESID 36 (K): HA 3.880 3.880 4.068 -0.188 RESID 36 (K): C 176.230 176.230 176.995 -0.765 RESID 36 (K): CA 59.420 59.420 58.384 1.036 RESID 36 (K): CB 33.270 33.270 32.498 0.772 RESID 37 (D): N 114.965 114.965 118.058 -3.093 RESID 37 (D): HA 4.777 4.777 4.791 -0.014 RESID 37 (D): C 175.440 175.440 175.876 -0.436 RESID 37 (D): CA 54.711 54.711 54.537 0.174 RESID 37 (D): CB 44.700 44.700 43.582 1.118 RESID 38 (D): N 121.650 121.650 121.626 0.024 RESID 38 (D): HA 4.870 4.870 4.902 -0.032 RESID 38 (D): C 174.852 174.852 175.930 -1.078 RESID 38 (D): CA 53.080 53.080 54.496 -1.416 RESID 38 (D): CB 42.110 42.110 42.388 -0.278 RESID 39 (S): N 115.207 115.207 117.925 -2.718 RESID 39 (S): HA 4.585 4.585 4.712 -0.127 RESID 39 (S): C 175.040 175.040 174.259 0.781 RESID 39 (S): CA 54.960 54.960 56.208 -1.248 RESID 39 (S): CB 64.720 64.720 63.614 1.106 RESID 39 (S): H 8.351 8.351 8.625 -0.274 RESID 40 (P): HA 4.005 4.005 4.178 -0.173 RESID 40 (P): C 176.730 176.730 177.667 -0.937 RESID 40 (P): CA 63.900 63.900 63.929 -0.029 RESID 40 (P): CB 31.400 31.400 31.711 -0.311 RESID 41 (K): N 121.150 121.150 119.669 1.481 RESID 41 (K): HA 3.912 3.912 4.044 -0.132 RESID 41 (K): C 179.600 179.600 178.650 0.950 RESID 41 (K): CA 58.200 58.200 59.201 -1.001 RESID 41 (K): CB 32.000 32.000 31.702 0.298 RESID 42 (L): N 118.103 118.103 116.607 1.496 RESID 42 (L): HA 4.037 4.037 4.200 -0.163 RESID 42 (L): C 178.760 178.760 178.763 -0.003 RESID 42 (L): CA 57.180 57.180 57.140 0.040 RESID 42 (L): CB 41.973 41.973 40.922 1.052 RESID 42 (L): H 7.600 7.600 7.513 0.087 RESID 43 (M): N 118.917 118.917 117.131 1.786 RESID 43 (M): HA 3.750 3.750 4.185 -0.435 RESID 43 (M): C 177.680 177.680 176.910 0.770 RESID 43 (M): CA 59.730 59.730 58.022 1.708 RESID 43 (M): CB 32.700 32.700 31.906 0.794 RESID 43 (M): H 8.202 8.202 7.545 0.657 RESID 44 (E): N 110.924 110.924 116.520 -5.596 RESID 44 (E): HA 3.740 3.740 4.271 -0.531 RESID 44 (E): C 178.130 178.130 178.855 -0.725 RESID 44 (E): CA 59.400 59.400 58.337 1.063 RESID 44 (E): CB 29.550 29.550 29.901 -0.351 RESID 45 (Q): N 115.756 115.756 118.520 -2.764 RESID 45 (Q): HA 4.183 4.183 4.028 0.155 RESID 45 (Q): C 175.414 175.414 177.172 -1.758 RESID 45 (Q): CA 56.180 56.180 57.517 -1.337 RESID 45 (Q): CB 28.600 28.600 29.117 -0.517 RESID 45 (Q): H 7.516 7.516 7.480 0.036 RESID 46 (Y): N 117.860 117.860 118.518 -0.658 RESID 46 (Y): HA 4.663 4.663 4.349 0.314 RESID 46 (Y): C 175.500 175.500 177.036 -1.536 RESID 46 (Y): CA 58.486 58.486 59.375 -0.889 RESID 46 (Y): CB 41.470 41.470 38.297 3.173 RESID 46 (Y): H 6.996 6.996 7.166 -0.170 RESID 47 (D): N 121.683 121.683 120.924 0.759 RESID 47 (D): HA 4.700 4.700 4.657 0.043 RESID 47 (D): C 175.610 175.610 175.005 0.605 RESID 47 (D): CA 56.700 56.700 56.819 -0.119 RESID 47 (D): CB 43.000 43.000 42.003 0.997 RESID 48 (V): N 118.628 118.628 117.035 1.593 RESID 48 (V): HA 5.034 5.034 4.798 0.236 RESID 48 (V): C 174.190 174.190 174.034 0.156 RESID 48 (V): CA 60.190 60.190 61.315 -1.125 RESID 48 (V): CB 36.100 36.100 35.831 0.269 RESID 48 (V): H 7.628 7.628 7.440 0.188 RESID 49 (L): N 128.190 128.190 124.970 3.220 RESID 49 (L): HA 5.603 5.603 5.484 0.119 RESID 49 (L): C 174.880 174.880 175.767 -0.887 RESID 49 (L): CA 52.240 52.240 53.024 -0.784 RESID 49 (L): CB 45.340 45.340 45.535 -0.195 RESID 49 (L): H 9.407 9.407 9.088 0.319 RESID 50 (I): N 124.550 124.550 120.993 3.557 RESID 50 (I): HA 5.700 5.700 4.992 0.708 RESID 50 (I): C 175.300 175.300 174.630 0.670 RESID 50 (I): CA 59.864 59.864 61.019 -1.155 RESID 50 (I): CB 40.250 40.250 40.896 -0.646 RESID 50 (I): H 9.238 9.238 9.231 0.007 RESID 51 (L): N 127.460 127.460 128.140 -0.680 RESID 51 (L): HA 6.185 6.185 5.818 0.367 RESID 51 (L): C 174.544 174.544 175.759 -1.215 RESID 51 (L): CA 52.820 52.820 53.747 -0.927 RESID 51 (L): CB 43.637 43.637 46.303 -2.666 RESID 51 (L): H 9.228 9.228 9.339 -0.111 RESID 52 (G): N 107.760 107.760 111.624 -3.864 RESID 52 (G): C 174.710 174.710 172.685 2.025 RESID 52 (G): CA 43.870 43.870 43.485 0.385 RESID 52 (G): H 8.860 8.860 9.070 -0.210 RESID 53 (I): N 123.890 123.890 121.069 2.821 RESID 53 (I): HA 5.270 5.270 4.776 0.494 RESID 53 (I): C 172.630 172.630 173.106 -0.476 RESID 53 (I): CA 56.680 56.680 56.472 0.208 RESID 53 (I): CB 44.160 44.160 39.647 4.513 RESID 53 (I): H 8.458 8.458 8.214 0.244 RESID 54 (P): HA 5.388 5.388 4.954 0.434 RESID 54 (P): C 175.000 175.000 176.356 -1.356 RESID 54 (P): CA 61.600 61.600 61.840 -0.240 RESID 54 (P): CB 32.300 32.300 32.741 -0.441 RESID 55 (T): N 112.754 112.754 119.540 -6.786 RESID 55 (T): HA 4.452 4.452 4.672 -0.220 RESID 55 (T): C 172.480 172.480 174.052 -1.572 RESID 55 (T): CA 62.350 62.350 62.882 -0.532 RESID 55 (T): CB 70.230 70.230 69.651 0.579 RESID 55 (T): H 6.523 6.523 8.057 -1.534 RESID 56 (W): N 130.044 130.044 127.441 2.603 RESID 56 (W): HA 2.715 2.715 4.589 -1.874 RESID 56 (W): C 172.890 172.890 175.576 -2.686 RESID 56 (W): CA 56.650 56.650 57.294 -0.644 RESID 56 (W): CB 33.000 33.000 30.894 2.106 RESID 56 (W): H 8.450 8.450 8.573 -0.123 RESID 57 (D): N 115.275 115.275 120.441 -5.166 RESID 57 (D): HA 4.352 4.352 3.981 0.371 RESID 57 (D): C 173.660 173.660 174.902 -1.242 RESID 57 (D): CA 56.230 56.230 54.936 1.294 RESID 57 (D): CB 40.170 40.170 39.729 0.441 RESID 58 (F): N 112.840 112.840 116.200 -3.360 RESID 58 (F): HA 3.324 3.324 3.638 -0.314 RESID 58 (F): C 175.730 175.730 175.327 0.403 RESID 58 (F): CA 58.823 58.823 58.249 0.574 RESID 58 (F): CB 34.754 34.754 36.667 -1.913 RESID 58 (F): H 7.640 7.640 7.644 -0.004 RESID 59 (G): N 104.940 104.940 105.420 -0.480 RESID 59 (G): C 173.750 173.750 174.943 -1.193 RESID 59 (G): CA 46.290 46.290 45.562 0.728 RESID 59 (G): H 8.024 8.024 8.706 -0.682 RESID 60 (E): N 120.045 120.045 119.392 0.653 RESID 60 (E): HA 4.413 4.413 4.402 0.011 RESID 60 (E): C 176.050 176.050 176.002 0.048 RESID 60 (E): CA 54.620 54.620 55.756 -1.136 RESID 60 (E): CB 30.610 30.610 30.851 -0.241 RESID 61 (I): N 120.790 120.790 120.032 0.758 RESID 61 (I): HA 3.467 3.467 4.225 -0.758 RESID 61 (I): C 175.130 175.130 175.897 -0.767 RESID 61 (I): CA 61.547 61.547 60.546 1.001 RESID 61 (I): CB 38.850 38.850 39.593 -0.744 RESID 61 (I): H 8.200 8.200 8.027 0.173 RESID 62 (Q): N 124.520 124.520 122.819 1.701 RESID 62 (Q): HA 3.956 3.956 4.041 -0.085 RESID 62 (Q): C 177.160 177.160 177.071 0.089 RESID 62 (Q): CA 57.610 57.610 56.620 0.991 RESID 62 (Q): CB 27.650 27.650 30.126 -2.476 RESID 62 (Q): H 5.667 5.667 8.484 -2.817 RESID 63 (E): N 124.570 124.570 126.091 -1.521 RESID 63 (E): HA 3.986 3.986 4.239 -0.253 RESID 63 (E): C 177.300 177.300 177.408 -0.108 RESID 63 (E): CA 60.720 60.720 58.909 1.811 RESID 63 (E): CB 30.120 30.120 29.285 0.835 RESID 64 (D): N 119.060 119.060 119.777 -0.717 RESID 64 (D): HA 4.620 4.620 4.504 0.116 RESID 64 (D): C 179.180 179.180 177.630 1.550 RESID 64 (D): CA 57.950 57.950 56.141 1.810 RESID 64 (D): CB 40.950 40.950 40.710 0.240 RESID 65 (W): N 121.070 121.070 121.444 -0.374 RESID 65 (W): HA 4.340 4.340 4.521 -0.181 RESID 65 (W): C 178.970 178.970 178.262 0.708 RESID 65 (W): CA 60.820 60.820 60.472 0.348 RESID 65 (W): CB 30.400 30.400 30.278 0.122 RESID 65 (W): H 7.350 7.350 7.922 -0.572 RESID 66 (E): N 120.900 120.900 118.586 2.314 RESID 66 (E): HA 3.840 3.840 3.871 -0.031 RESID 66 (E): C 178.750 178.750 179.125 -0.375 RESID 66 (E): CA 60.000 60.000 59.453 0.547 RESID 66 (E): CB 28.860 28.860 29.255 -0.395 RESID 67 (A): N 119.130 119.130 119.948 -0.818 RESID 67 (A): HA 4.253 4.253 4.262 -0.009 RESID 67 (A): C 179.410 179.410 179.126 0.284 RESID 67 (A): CA 54.580 54.580 54.781 -0.201 RESID 67 (A): CB 18.810 18.810 18.873 -0.063 RESID 67 (A): H 7.640 7.640 7.961 -0.321 RESID 68 (V): N 106.845 106.845 111.947 -5.102 RESID 68 (V): HA 4.810 4.810 4.533 0.277 RESID 68 (V): C 176.750 176.750 176.927 -0.177 RESID 68 (V): CA 59.610 59.610 62.020 -2.410 RESID 68 (V): CB 32.620 32.620 32.224 0.396 RESID 68 (V): H 7.219 7.219 7.630 -0.411 RESID 69 (W): N 127.630 127.630 124.179 3.451 RESID 69 (W): HA 4.238 4.238 4.315 -0.077 RESID 69 (W): C 178.670 178.670 177.178 1.492 RESID 69 (W): CA 61.220 61.220 62.342 -1.122 RESID 69 (W): CB 31.630 31.630 29.338 2.292 RESID 69 (W): H 7.832 7.832 8.597 -0.765 RESID 70 (D): N 114.544 114.544 118.276 -3.732 RESID 70 (D): HA 4.522 4.522 4.445 0.077 RESID 70 (D): C 178.670 178.670 178.974 -0.304 RESID 70 (D): CA 56.000 56.000 57.225 -1.225 RESID 70 (D): CB 39.850 39.850 40.984 -1.134 RESID 71 (Q): N 120.040 120.040 119.309 0.731 RESID 71 (Q): HA 4.184 4.184 4.120 0.064 RESID 71 (Q): C 178.910 178.910 178.826 0.084 RESID 71 (Q): CA 57.610 57.610 58.305 -0.695 RESID 71 (Q): CB 29.100 29.100 28.779 0.321 RESID 71 (Q): H 7.995 7.995 7.716 0.279 RESID 72 (L): N 117.400 117.400 119.167 -1.767 RESID 72 (L): HA 3.813 3.813 4.010 -0.197 RESID 72 (L): C 178.650 178.650 178.308 0.342 RESID 72 (L): CA 57.200 57.200 57.279 -0.079 RESID 72 (L): CB 41.410 41.410 41.229 0.181 RESID 72 (L): H 7.450 7.450 7.590 -0.140 RESID 73 (D): N 115.750 115.750 118.403 -2.653 RESID 73 (D): HA 4.168 4.168 4.425 -0.257 RESID 73 (D): C 177.560 177.560 177.413 0.147 RESID 73 (D): CA 57.400 57.400 56.762 0.638 RESID 73 (D): CB 40.100 40.100 41.193 -1.093 RESID 74 (D): N 117.223 117.223 119.871 -2.648 RESID 74 (D): HA 4.703 4.703 4.594 0.109 RESID 74 (D): C 176.388 176.388 177.152 -0.764 RESID 74 (D): CA 54.500 54.500 55.031 -0.531 RESID 74 (D): CB 41.700 41.700 41.567 0.133 RESID 75 (L): N 118.316 118.316 118.802 -0.486 RESID 75 (L): HA 4.285 4.285 4.401 -0.116 RESID 75 (L): C 176.820 176.820 175.511 1.309 RESID 75 (L): CA 54.400 54.400 54.499 -0.099 RESID 75 (L): CB 43.280 43.280 42.881 0.399 RESID 75 (L): H 6.960 6.960 7.305 -0.345 RESID 76 (N): N 123.045 123.045 116.872 6.173 RESID 76 (N): HA 4.890 4.890 4.784 0.106 RESID 76 (N): C 174.950 174.950 174.587 0.363 RESID 76 (N): CA 52.050 52.050 52.550 -0.499 RESID 76 (N): CB 37.500 37.500 38.631 -1.131 RESID 76 (N): H 9.890 9.890 8.729 1.161 RESID 77 (L): N 123.494 123.494 123.747 -0.253 RESID 77 (L): HA 4.370 4.370 4.573 -0.203 RESID 77 (L): C 175.040 175.040 176.074 -1.034 RESID 77 (L): CA 52.250 52.250 53.320 -1.070 RESID 77 (L): CB 42.900 42.900 42.373 0.527 RESID 77 (L): H 8.730 8.730 8.573 0.157 RESID 78 (E): N 120.870 120.870 121.427 -0.557 RESID 78 (E): HA 3.900 3.900 4.295 -0.395 RESID 78 (E): C 178.660 178.660 177.764 0.896 RESID 78 (E): CA 58.760 58.760 57.502 1.258 RESID 78 (E): CB 29.400 29.400 29.153 0.247 RESID 79 (G): N 113.240 113.240 114.063 -0.823 RESID 79 (G): C 174.460 174.460 174.340 0.120 RESID 79 (G): CA 45.430 45.430 45.372 0.058 RESID 79 (G): H 8.474 8.474 8.848 -0.374 RESID 80 (K): N 120.295 120.295 119.819 0.476 RESID 80 (K): HA 4.358 4.358 4.550 -0.192 RESID 80 (K): C 175.360 175.360 176.159 -0.799 RESID 80 (K): CA 56.970 56.970 56.293 0.677 RESID 80 (K): CB 33.200 33.200 33.797 -0.597 RESID 81 (I): N 122.400 122.400 121.490 0.910 RESID 81 (I): HA 4.793 4.793 4.676 0.117 RESID 81 (I): C 174.760 174.760 175.639 -0.879 RESID 81 (I): CA 59.830 59.830 61.199 -1.369 RESID 81 (I): CB 38.700 38.700 39.052 -0.352 RESID 81 (I): H 7.400 7.400 7.864 -0.464 RESID 82 (V): N 127.840 127.840 125.350 2.490 RESID 82 (V): HA 5.262 5.262 5.069 0.193 RESID 82 (V): C 172.724 172.724 174.407 -1.683 RESID 82 (V): CA 60.410 60.410 60.352 0.058 RESID 82 (V): CB 35.400 35.400 35.256 0.144 RESID 82 (V): H 8.790 8.790 8.807 -0.017 RESID 83 (A): N 131.347 131.347 130.867 0.480 RESID 83 (A): HA 5.382 5.382 5.308 0.074 RESID 83 (A): C 175.750 175.750 176.381 -0.631 RESID 83 (A): CA 49.870 49.870 50.126 -0.256 RESID 83 (A): CB 23.450 23.450 20.219 3.231 RESID 83 (A): H 9.300 9.300 8.916 0.384 RESID 84 (L): N 124.200 124.200 127.053 -2.853 RESID 84 (L): HA 5.520 5.520 5.580 -0.060 RESID 84 (L): C 175.760 175.760 176.862 -1.102 RESID 84 (L): CA 53.500 53.500 54.004 -0.504 RESID 84 (L): CB 44.900 44.900 43.412 1.488 RESID 84 (L): H 10.287 10.287 8.981 1.306 RESID 85 (Y): N 115.912 115.912 119.104 -3.192 RESID 85 (Y): HA 4.960 4.960 5.305 -0.345 RESID 85 (Y): C 172.372 172.372 173.773 -1.401 RESID 85 (Y): CA 56.100 56.100 55.145 0.955 RESID 85 (Y): CB 43.030 43.030 41.425 1.605 RESID 85 (Y): H 9.257 9.257 8.963 0.294 RESID 86 (G): N 107.800 107.800 105.570 2.230 RESID 86 (G): C 170.330 170.330 171.443 -1.113 RESID 86 (G): CA 44.370 44.370 44.696 -0.326 RESID 86 (G): H 9.027 9.027 8.715 0.312 RESID 87 (L): N 123.458 123.458 118.199 5.259 RESID 87 (L): HA 5.465 5.465 5.197 0.268 RESID 87 (L): C 178.100 178.100 175.906 2.194 RESID 87 (L): CA 53.590 53.590 52.937 0.653 RESID 87 (L): CB 45.340 45.340 45.671 -0.331 RESID 87 (L): H 6.580 6.580 7.763 -1.183 RESID 88 (G): N 108.966 108.966 106.788 2.178 RESID 88 (G): C 172.820 172.820 171.238 1.582 RESID 88 (G): CA 46.660 46.660 45.960 0.700 RESID 88 (G): H 8.070 8.070 7.822 0.248 RESID 89 (D): N 121.150 121.150 117.522 3.628 RESID 89 (D): HA 5.246 5.246 5.237 0.009 RESID 89 (D): C 176.220 176.220 176.082 0.138 RESID 89 (D): CA 52.470 52.470 52.859 -0.389 RESID 89 (D): CB 42.480 42.480 43.410 -0.930 RESID 90 (Q): N 123.970 123.970 122.078 1.892 RESID 90 (Q): HA 3.488 3.488 4.209 -0.721 RESID 90 (Q): C 173.646 173.646 175.993 -2.347 RESID 90 (Q): CA 58.310 58.310 57.478 0.832 RESID 90 (Q): CB 28.210 28.210 28.555 -0.345 RESID 90 (Q): H 8.623 8.623 8.709 -0.086 RESID 91 (L): N 118.017 118.017 118.969 -0.952 RESID 91 (L): HA 4.375 4.375 4.221 0.154 RESID 91 (L): C 180.160 180.160 178.898 1.262 RESID 91 (L): CA 56.060 56.060 56.166 -0.106 RESID 91 (L): CB 41.550 41.550 42.097 -0.547 RESID 91 (L): H 7.046 7.046 8.734 -1.688 RESID 92 (G): N 110.028 110.028 104.941 5.087 RESID 92 (G): C 174.912 174.912 173.996 0.916 RESID 92 (G): CA 46.180 46.180 45.978 0.202 RESID 92 (G): H 9.238 9.238 8.802 0.436 RESID 93 (Y): N 115.910 115.910 119.057 -3.147 RESID 93 (Y): HA 5.009 5.009 5.205 -0.196 RESID 93 (Y): C 176.850 176.850 177.990 -1.140 RESID 93 (Y): CA 56.730 56.730 58.616 -1.886 RESID 93 (Y): CB 38.130 38.130 40.195 -2.065 RESID 93 (Y): H 6.962 6.962 7.483 -0.521 RESID 94 (G): N 111.630 111.630 106.785 4.845 RESID 94 (G): C 177.777 177.777 175.890 1.887 RESID 94 (G): CA 50.030 50.030 47.057 2.973 RESID 94 (G): H 7.835 7.835 8.677 -0.842 RESID 95 (E): N 122.450 122.450 121.812 0.638 RESID 95 (E): HA 3.918 3.918 3.979 -0.061 RESID 95 (E): C 175.300 175.300 176.362 -1.062 RESID 95 (E): CA 58.100 58.100 58.450 -0.350 RESID 95 (E): CB 27.511 27.511 29.081 -1.569 RESID 96 (W): N 118.790 118.790 114.063 4.727 RESID 96 (W): HA 5.444 5.444 4.995 0.449 RESID 96 (W): C 179.280 179.280 175.881 3.399 RESID 96 (W): CA 57.015 57.015 55.522 1.493 RESID 96 (W): CB 30.020 30.020 30.014 0.006 RESID 96 (W): H 8.070 8.070 8.094 -0.024 RESID 97 (F): N 128.067 128.067 123.494 4.573 RESID 97 (F): HA 5.305 5.305 4.166 1.139 RESID 97 (F): C 173.227 173.227 176.068 -2.841 RESID 97 (F): CA 56.720 56.720 59.791 -3.071 RESID 97 (F): CB 39.940 39.940 39.217 0.723 RESID 97 (F): H 7.165 7.165 7.817 -0.652 RESID 98 (L): N 114.306 114.306 122.227 -7.921 RESID 98 (L): HA 3.490 3.490 3.653 -0.163 RESID 98 (L): C 179.365 179.365 177.179 2.186 RESID 98 (L): CA 55.460 55.460 55.232 0.228 RESID 98 (L): CB 38.230 38.230 38.531 -0.301 RESID 98 (L): H 7.453 7.453 8.249 -0.796 RESID 99 (D): N 122.354 122.354 120.623 1.731 RESID 99 (D): HA 3.933 3.933 4.347 -0.414 RESID 99 (D): C 178.800 178.800 177.243 1.557 RESID 99 (D): CA 59.180 59.180 57.425 1.755 RESID 99 (D): CB 40.430 40.430 41.332 -0.902 RESID 100 (A): N 118.568 118.568 121.734 -3.166 RESID 100 (A): HA 3.840 3.840 4.072 -0.232 RESID 100 (A): C 178.500 178.500 178.930 -0.430 RESID 100 (A): CA 54.916 54.916 54.956 -0.040 RESID 100 (A): CB 19.660 19.660 18.578 1.082 RESID 100 (A): H 8.682 8.682 7.909 0.773 RESID 101 (L): N 118.815 118.815 120.607 -1.792 RESID 101 (L): HA 3.680 3.680 3.996 -0.316 RESID 101 (L): C 178.930 178.930 178.837 0.093 RESID 101 (L): CA 57.700 57.700 57.779 -0.078 RESID 101 (L): CB 42.400 42.400 41.561 0.839 RESID 101 (L): H 6.637 6.637 7.616 -0.979 RESID 102 (G): N 103.700 103.700 106.416 -2.716 RESID 102 (G): C 175.530 175.530 176.139 -0.609 RESID 102 (G): CA 48.000 48.000 47.301 0.699 RESID 102 (G): H 7.330 7.330 7.814 -0.484 RESID 103 (M): N 120.330 120.330 121.580 -1.250 RESID 103 (M): HA 4.254 4.254 4.252 0.002 RESID 103 (M): C 179.688 179.688 178.575 1.113 RESID 103 (M): CA 59.615 59.615 59.593 0.022 RESID 103 (M): CB 33.290 33.290 32.651 0.639 RESID 103 (M): H 8.407 8.407 7.857 0.550 RESID 104 (L): N 123.450 123.450 120.215 3.235 RESID 104 (L): HA 4.196 4.196 3.652 0.544 RESID 104 (L): C 177.620 177.620 178.836 -1.216 RESID 104 (L): CA 57.970 57.970 57.794 0.176 RESID 104 (L): CB 41.300 41.300 41.125 0.175 RESID 104 (L): H 8.330 8.330 8.697 -0.367 RESID 105 (H): N 119.040 119.040 119.068 -0.028 RESID 105 (H): HA 3.877 3.877 3.968 -0.091 RESID 105 (H): C 177.100 177.100 177.317 -0.217 RESID 105 (H): CA 60.970 60.970 60.953 0.017 RESID 105 (H): CB 28.593 28.593 29.698 -1.105 RESID 105 (H): H 8.050 8.050 8.243 -0.193 RESID 106 (D): N 119.950 119.950 119.194 0.756 RESID 106 (D): HA 4.330 4.330 4.428 -0.098 RESID 106 (D): C 179.300 179.300 178.484 0.816 RESID 106 (D): CA 57.810 57.810 57.270 0.540 RESID 106 (D): CB 40.400 40.400 41.111 -0.711 RESID 107 (K): N 122.060 122.060 119.929 2.131 RESID 107 (K): HA 4.133 4.133 4.057 0.076 RESID 107 (K): C 178.100 178.100 179.470 -1.370 RESID 107 (K): CA 58.200 58.200 58.670 -0.470 RESID 107 (K): CB 32.360 32.360 32.139 0.222 RESID 108 (L): N 115.610 115.610 117.977 -2.367 RESID 108 (L): HA 4.068 4.068 4.183 -0.115 RESID 108 (L): C 178.866 178.866 178.327 0.539 RESID 108 (L): CA 55.954 55.954 56.742 -0.788 RESID 108 (L): CB 42.160 42.160 41.627 0.533 RESID 108 (L): H 7.828 7.828 8.395 -0.567 RESID 109 (S): N 116.362 116.362 115.096 1.266 RESID 109 (S): HA 4.299 4.299 4.288 0.011 RESID 109 (S): C 175.660 175.660 176.810 -1.150 RESID 109 (S): CA 62.350 62.350 61.480 0.870 RESID 109 (S): CB 62.815 62.815 63.178 -0.363 RESID 109 (S): H 8.278 8.278 8.755 -0.477 RESID 110 (T): N 110.230 110.230 115.888 -5.658 RESID 110 (T): HA 4.615 4.615 4.283 0.332 RESID 110 (T): C 175.990 175.990 175.486 0.504 RESID 110 (T): CA 62.090 62.090 64.304 -2.214 RESID 110 (T): CB 68.800 68.800 68.490 0.310 RESID 110 (T): H 7.211 7.211 7.773 -0.562 RESID 111 (K): N 119.900 119.900 119.383 0.517 RESID 111 (K): HA 4.512 4.512 4.418 0.094 RESID 111 (K): C 176.916 176.916 176.430 0.486 RESID 111 (K): CA 55.654 55.654 55.215 0.439 RESID 111 (K): CB 30.843 30.843 32.242 -1.399 RESID 112 (G): N 107.910 107.910 108.238 -0.328 RESID 112 (G): C 176.250 176.250 174.071 2.179 RESID 112 (G): CA 47.040 47.040 45.657 1.383 RESID 112 (G): H 8.366 8.366 7.604 0.762 RESID 113 (V): N 113.530 113.530 116.010 -2.480 RESID 113 (V): HA 4.474 4.474 4.528 -0.054 RESID 113 (V): C 174.630 174.630 174.751 -0.121 RESID 113 (V): CA 59.450 59.450 60.701 -1.251 RESID 113 (V): CB 32.550 32.550 33.216 -0.666 RESID 113 (V): H 6.903 6.903 6.986 -0.083 RESID 114 (K): N 123.020 123.020 119.115 3.905 RESID 114 (K): HA 4.505 4.505 4.476 0.029 RESID 114 (K): C 175.000 175.000 174.732 0.268 RESID 114 (K): CA 54.200 54.200 54.382 -0.182 RESID 114 (K): CB 33.340 33.340 34.738 -1.398 RESID 115 (F): N 123.290 123.290 119.816 3.474 RESID 115 (F): HA 5.713 5.713 5.776 -0.063 RESID 115 (F): C 177.605 177.605 176.072 1.533 RESID 115 (F): CA 58.610 58.610 57.007 1.603 RESID 115 (F): CB 41.000 41.000 42.005 -1.005 RESID 115 (F): H 8.494 8.494 8.438 0.056 RESID 116 (V): N 115.790 115.790 114.296 1.494 RESID 116 (V): HA 4.492 4.492 4.362 0.130 RESID 116 (V): C 175.414 175.414 176.129 -0.715 RESID 116 (V): CA 58.986 58.986 59.602 -0.617 RESID 116 (V): CB 34.100 34.100 34.547 -0.447 RESID 116 (V): H 8.889 8.889 8.344 0.545 RESID 117 (G): N 108.300 108.300 107.378 0.922 RESID 117 (G): C 176.180 176.180 174.883 1.297 RESID 117 (G): CA 47.800 47.800 45.550 2.250 RESID 117 (G): H 9.810 9.810 8.578 1.232 RESID 118 (Y): N 120.050 120.050 119.714 0.336 RESID 118 (Y): HA 4.954 4.954 4.816 0.138 RESID 118 (Y): C 177.450 177.450 175.868 1.582 RESID 118 (Y): CA 56.240 56.240 57.308 -1.068 RESID 118 (Y): CB 36.110 36.110 39.193 -3.083 RESID 118 (Y): H 8.592 8.592 7.533 1.059 RESID 119 (W): N 125.500 125.500 120.856 4.644 RESID 119 (W): HA 6.028 6.028 5.175 0.853 RESID 119 (W): C 173.090 173.090 174.069 -0.979 RESID 119 (W): CA 53.900 53.900 54.506 -0.606 RESID 119 (W): CB 36.250 36.250 33.601 2.649 RESID 119 (W): H 7.926 7.926 8.189 -0.263 RESID 120 (P): HA 4.810 4.810 4.766 0.044 RESID 120 (P): CA 63.680 63.680 63.021 0.659 RESID 120 (P): CB 32.250 32.250 32.223 0.027 RESID 121 (T): N 109.114 109.114 112.479 -3.365 RESID 121 (T): HA 4.142 4.142 3.487 0.655 RESID 121 (T): C 176.300 176.300 175.098 1.202 RESID 121 (T): CA 61.230 61.230 62.466 -1.236 RESID 121 (T): CB 69.890 69.890 68.513 1.377 RESID 121 (T): H 7.356 7.356 8.370 -1.014 RESID 122 (E): N 123.980 123.980 121.316 2.664 RESID 122 (E): HA 4.238 4.238 3.981 0.257 RESID 122 (E): C 177.830 177.830 178.019 -0.189 RESID 122 (E): CA 58.230 58.230 57.768 0.462 RESID 122 (E): CB 29.770 29.770 29.853 -0.083 RESID 123 (G): N 114.570 114.570 113.517 1.053 RESID 123 (G): C 173.700 173.700 173.575 0.125 RESID 123 (G): CA 45.400 45.400 45.248 0.152 RESID 123 (G): H 9.181 9.181 8.774 0.406 RESID 124 (Y): N 118.923 118.923 121.740 -2.817 RESID 124 (Y): HA 5.310 5.310 4.784 0.526 RESID 124 (Y): C 175.680 175.680 175.075 0.605 RESID 124 (Y): CA 56.470 56.470 57.887 -1.417 RESID 124 (Y): CB 41.000 41.000 40.588 0.412 RESID 124 (Y): H 7.877 7.877 7.789 0.088 RESID 125 (E): N 124.890 124.890 122.261 2.629 RESID 125 (E): HA 4.700 4.700 4.617 0.083 RESID 125 (E): C 172.880 172.880 175.230 -2.350 RESID 125 (E): CA 55.430 55.430 55.394 0.036 RESID 125 (E): CB 31.420 31.420 31.377 0.044 RESID 126 (F): N 119.166 119.166 119.178 -0.012 RESID 126 (F): HA 4.809 4.809 4.695 0.114 RESID 126 (F): C 173.750 173.750 175.223 -1.473 RESID 126 (F): CA 56.790 56.790 58.336 -1.546 RESID 126 (F): CB 40.050 40.050 39.625 0.425 RESID 126 (F): H 7.716 7.716 7.964 -0.248 RESID 127 (T): N 106.800 106.800 113.735 -6.935 RESID 127 (T): HA 4.400 4.400 3.406 0.994 RESID 127 (T): C 175.300 175.300 174.126 1.174 RESID 127 (T): CA 61.100 61.100 62.758 -1.657 RESID 127 (T): CB 70.600 70.600 68.181 2.418 RESID 127 (T): H 7.220 7.220 6.920 0.300 RESID 128 (S): N 118.360 118.360 116.063 2.297 RESID 128 (S): HA 4.680 4.680 4.627 0.053 RESID 128 (S): C 175.720 175.720 174.002 1.718 RESID 128 (S): CA 56.250 56.250 56.967 -0.717 RESID 128 (S): CB 65.635 65.635 64.272 1.363 RESID 128 (S): H 7.411 7.411 8.062 -0.651 RESID 129 (P): HA 4.775 4.775 4.604 0.171 RESID 129 (P): CA 62.500 62.500 64.182 -1.682 RESID 129 (P): CB 32.400 32.400 32.396 0.004 RESID 130 (K): N 122.014 122.014 120.111 1.903 RESID 130 (K): HA 4.233 4.233 4.313 -0.080 RESID 130 (K): CA 61.700 61.700 58.566 3.134 RESID 130 (K): CB 30.570 30.570 30.923 -0.353 RESID 131 (P): HA 4.518 4.518 4.536 -0.018 RESID 131 (P): C 174.000 174.000 175.105 -1.105 RESID 131 (P): CA 64.700 64.700 62.428 2.272 RESID 131 (P): CB 31.200 31.200 30.146 1.054 RESID 132 (V): N 113.260 113.260 116.421 -3.161 RESID 132 (V): HA 5.200 5.200 4.881 0.319 RESID 132 (V): C 175.210 175.210 174.757 0.453 RESID 132 (V): CA 59.620 59.620 60.218 -0.598 RESID 132 (V): CB 34.980 34.980 36.201 -1.221 RESID 132 (V): H 6.697 6.697 7.464 -0.767 RESID 133 (I): N 119.940 119.940 117.590 2.350 RESID 133 (I): HA 4.380 4.380 4.505 -0.125 RESID 133 (I): C 175.440 175.440 175.216 0.224 RESID 133 (I): CA 60.450 60.450 59.025 1.425 RESID 133 (I): CB 42.100 42.100 40.051 2.049 RESID 133 (I): H 8.756 8.756 8.711 0.045 RESID 134 (A): N 122.632 122.632 123.905 -1.273 RESID 134 (A): HA 3.960 3.960 3.927 0.033 RESID 134 (A): C 178.312 178.312 177.222 1.090 RESID 134 (A): CA 53.080 53.080 54.613 -1.533 RESID 134 (A): CB 16.836 16.836 17.263 -0.427 RESID 134 (A): H 8.523 8.523 8.506 0.017 RESID 135 (D): N 117.366 117.366 122.744 -5.378 RESID 135 (D): HA 4.252 4.252 4.672 -0.420 RESID 135 (D): C 176.387 176.387 176.645 -0.258 RESID 135 (D): CA 55.210 55.210 53.363 1.847 RESID 135 (D): CB 39.700 39.700 41.239 -1.539 RESID 136 (G): N 104.310 104.310 108.064 -3.754 RESID 136 (G): C 174.922 174.922 174.958 -0.036 RESID 136 (G): CA 45.100 45.100 45.399 -0.299 RESID 136 (G): H 7.610 7.610 8.325 -0.715 RESID 137 (Q): N 118.784 118.784 117.768 1.016 RESID 137 (Q): HA 4.055 4.055 4.442 -0.387 RESID 137 (Q): C 176.390 176.390 175.462 0.928 RESID 137 (Q): CA 57.640 57.640 55.854 1.786 RESID 137 (Q): CB 30.230 30.230 30.220 0.010 RESID 137 (Q): H 7.870 7.870 7.893 -0.023 RESID 138 (L): N 118.040 118.040 115.917 2.123 RESID 138 (L): HA 4.987 4.987 5.085 -0.098 RESID 138 (L): C 175.913 175.913 175.142 0.771 RESID 138 (L): CA 53.600 53.600 53.233 0.367 RESID 138 (L): CB 46.400 46.400 44.904 1.496 RESID 138 (L): H 7.356 7.356 7.230 0.126 RESID 139 (F): N 119.060 119.060 119.123 -0.063 RESID 139 (F): HA 5.310 5.310 4.891 0.419 RESID 139 (F): C 178.780 178.780 177.886 0.894 RESID 139 (F): CA 56.850 56.850 57.413 -0.562 RESID 139 (F): CB 43.460 43.460 39.607 3.853 RESID 139 (F): H 10.094 10.094 8.927 1.167 RESID 140 (V): N 109.690 109.690 116.138 -6.448 RESID 140 (V): HA 3.481 3.481 3.293 0.188 RESID 140 (V): C 172.790 172.790 175.714 -2.924 RESID 140 (V): CA 62.000 62.000 63.818 -1.818 RESID 140 (V): CB 30.550 30.550 31.250 -0.700 RESID 140 (V): H 7.470 7.470 8.198 -0.728 RESID 141 (G): N 107.060 107.060 105.676 1.384 RESID 141 (G): C 171.513 171.513 172.476 -0.963 RESID 141 (G): CA 45.430 45.430 44.424 1.006 RESID 141 (G): H 7.137 7.137 7.389 -0.252 RESID 142 (L): N 117.863 117.863 120.396 -2.533 RESID 142 (L): HA 2.975 2.975 4.105 -1.130 RESID 142 (L): C 173.640 173.640 175.162 -1.522 RESID 142 (L): CA 55.920 55.920 54.853 1.067 RESID 142 (L): CB 37.550 37.550 42.112 -4.562 RESID 142 (L): H 7.517 7.517 7.651 -0.134 RESID 143 (A): N 126.990 126.990 128.688 -1.698 RESID 143 (A): HA 4.277 4.277 4.519 -0.242 RESID 143 (A): C 175.730 175.730 175.697 0.033 RESID 143 (A): CA 49.440 49.440 50.216 -0.776 RESID 143 (A): CB 23.310 23.310 19.502 3.808 RESID 143 (A): H 5.186 5.186 8.122 -2.936 RESID 144 (L): N 125.477 125.477 122.261 3.216 RESID 144 (L): HA 4.780 4.780 4.767 0.013 RESID 144 (L): C 174.473 174.473 175.299 -0.826 RESID 144 (L): CA 53.240 53.240 53.370 -0.130 RESID 144 (L): CB 45.300 45.300 46.023 -0.723 RESID 144 (L): H 8.758 8.758 7.935 0.823 RESID 145 (D): N 118.915 118.915 119.254 -0.339 RESID 145 (D): HA 5.532 5.532 5.144 0.388 RESID 145 (D): C 176.470 176.470 176.503 -0.033 RESID 145 (D): CA 52.630 52.630 52.836 -0.206 RESID 145 (D): CB 43.000 43.000 43.608 -0.608 RESID 146 (E): N 124.813 124.813 125.868 -1.055 RESID 146 (E): HA 4.376 4.376 4.410 -0.034 RESID 146 (E): C 177.290 177.290 176.150 1.140 RESID 146 (E): CA 56.120 56.120 55.922 0.198 RESID 146 (E): CB 30.150 30.150 28.530 1.620 RESID 147 (T): N 118.328 118.328 113.192 5.136 RESID 147 (T): HA 4.200 4.200 4.320 -0.120 RESID 147 (T): C 175.683 175.683 174.263 1.420 RESID 147 (T): CA 66.250 66.250 62.208 4.042 RESID 147 (T): CB 69.600 69.600 69.522 0.078 RESID 147 (T): H 8.562 8.562 8.757 -0.195 RESID 148 (N): N 115.550 115.550 117.781 -2.231 RESID 148 (N): HA 4.987 4.987 5.078 -0.091 RESID 148 (N): C 175.870 175.870 176.495 -0.625 RESID 148 (N): CA 53.700 53.700 54.302 -0.602 RESID 148 (N): CB 41.880 41.880 40.069 1.811 RESID 148 (N): H 9.118 9.118 8.879 0.239 RESID 149 (Q): N 117.400 117.400 119.403 -2.003 RESID 149 (Q): HA 4.843 4.843 4.338 0.505 RESID 149 (Q): C 177.780 177.780 177.347 0.433 RESID 149 (Q): CA 53.900 53.900 56.579 -2.679 RESID 149 (Q): CB 29.300 29.300 27.686 1.614 RESID 149 (Q): H 7.555 7.555 8.090 -0.535 RESID 150 (Y): N 120.674 120.674 118.389 2.285 RESID 150 (Y): HA 4.528 4.528 4.233 0.295 RESID 150 (Y): C 177.830 177.830 175.934 1.896 RESID 150 (Y): CA 58.487 58.487 59.266 -0.779 RESID 150 (Y): CB 36.600 36.600 36.949 -0.349 RESID 150 (Y): H 6.983 6.983 7.724 -0.741 RESID 151 (D): N 120.810 120.810 119.059 1.751 RESID 151 (D): HA 4.515 4.515 4.202 0.314 RESID 151 (D): C 176.400 176.400 176.931 -0.531 RESID 151 (D): CA 55.400 55.400 55.140 0.260 RESID 151 (D): CB 39.080 39.080 41.117 -2.037 RESID 152 (L): N 118.083 118.083 114.593 3.490 RESID 152 (L): HA 4.676 4.676 4.688 -0.012 RESID 152 (L): C 178.470 178.470 178.364 0.106 RESID 152 (L): CA 54.600 54.600 55.602 -1.002 RESID 152 (L): CB 42.600 42.600 43.235 -0.635 RESID 152 (L): H 7.453 7.453 7.757 -0.304 RESID 153 (S): N 116.407 116.407 118.860 -2.453 RESID 153 (S): HA 3.960 3.960 3.983 -0.023 RESID 153 (S): C 174.590 174.590 175.616 -1.026 RESID 153 (S): CA 63.400 63.400 63.165 0.235 RESID 153 (S): CB 63.100 63.100 62.748 0.352 RESID 153 (S): H 7.360 7.360 8.533 -1.173 RESID 154 (D): N 121.960 121.960 120.943 1.017 RESID 154 (D): HA 4.310 4.310 4.325 -0.015 RESID 154 (D): C 178.640 178.640 177.957 0.683 RESID 154 (D): CA 59.000 59.000 57.283 1.717 RESID 154 (D): CB 39.570 39.570 40.868 -1.298 RESID 155 (E): N 121.310 121.310 118.337 2.973 RESID 155 (E): HA 4.185 4.185 4.104 0.081 RESID 155 (E): C 179.600 179.600 178.917 0.683 RESID 155 (E): CA 59.450 59.450 59.148 0.302 RESID 155 (E): CB 29.400 29.400 29.424 -0.024 RESID 156 (R): N 121.394 121.394 119.553 1.841 RESID 156 (R): HA 4.300 4.300 4.628 -0.328 RESID 156 (R): C 177.330 177.330 178.639 -1.309 RESID 156 (R): CA 60.460 60.460 55.983 4.476 RESID 156 (R): CB 30.760 30.760 29.852 0.908 RESID 157 (I): N 118.390 118.390 122.084 -3.694 RESID 157 (I): HA 3.434 3.434 3.760 -0.326 RESID 157 (I): C 178.814 178.814 177.417 1.397 RESID 157 (I): CA 66.694 66.694 66.263 0.431 RESID 157 (I): CB 38.853 38.853 37.931 0.922 RESID 157 (I): H 8.966 8.966 8.324 0.642 RESID 158 (Q): N 120.060 120.060 119.163 0.897 RESID 158 (Q): HA 3.956 3.956 3.970 -0.014 RESID 158 (Q): C 178.843 178.843 178.470 0.373 RESID 158 (Q): CA 60.600 60.600 59.231 1.369 RESID 158 (Q): CB 28.390 28.390 28.249 0.141 RESID 158 (Q): H 8.394 8.394 7.962 0.432 RESID 159 (S): N 115.613 115.613 115.762 -0.149 RESID 159 (S): HA 4.455 4.455 4.335 0.120 RESID 159 (S): C 177.330 177.330 176.676 0.654 RESID 159 (S): CA 62.400 62.400 61.092 1.308 RESID 159 (S): CB 63.760 63.760 62.930 0.830 RESID 159 (S): H 8.460 8.460 7.912 0.548 RESID 160 (W): N 126.820 126.820 125.365 1.455 RESID 160 (W): HA 4.465 4.465 4.057 0.408 RESID 160 (W): C 178.050 178.050 177.849 0.201 RESID 160 (W): CA 62.700 62.700 61.706 0.994 RESID 160 (W): CB 29.360 29.360 29.265 0.095 RESID 160 (W): H 9.318 9.318 7.658 1.660 RESID 161 (C): N 116.750 116.750 117.619 -0.869 RESID 161 (C): HA 3.883 3.883 3.775 0.108 RESID 161 (C): C 176.270 176.270 176.585 -0.315 RESID 161 (C): CA 65.360 65.360 64.407 0.953 RESID 161 (C): CB 27.880 27.880 26.847 1.033 RESID 161 (C): H 8.950 8.950 9.008 -0.058 RESID 162 (E): N 118.096 118.096 120.051 -1.955 RESID 162 (E): HA 3.930 3.930 4.118 -0.188 RESID 162 (E): C 178.680 178.680 177.489 1.191 RESID 162 (E): CA 59.730 59.730 58.873 0.857 RESID 162 (E): CB 29.430 29.430 29.157 0.273 RESID 163 (Q): N 120.790 120.790 117.663 3.127 RESID 163 (Q): HA 4.177 4.177 4.122 0.055 RESID 163 (Q): C 179.690 179.690 178.133 1.557 RESID 163 (Q): CA 59.540 59.540 57.745 1.796 RESID 163 (Q): CB 29.000 29.000 28.921 0.079 RESID 163 (Q): H 8.205 8.205 7.530 0.675 RESID 164 (I): N 114.860 114.860 118.811 -3.951 RESID 164 (I): HA 4.043 4.043 3.868 0.175 RESID 164 (I): C 178.680 178.680 177.235 1.445 RESID 164 (I): CA 66.210 66.210 63.995 2.215 RESID 164 (I): CB 37.700 37.700 37.587 0.113 RESID 164 (I): H 9.005 9.005 8.007 0.998 RESID 165 (L): N 123.900 123.900 116.902 6.998 RESID 165 (L): HA 4.150 4.150 4.223 -0.073 RESID 165 (L): C 180.520 180.520 177.642 2.878 RESID 165 (L): CA 58.300 58.300 57.044 1.256 RESID 165 (L): CB 41.050 41.050 41.051 -0.001 RESID 165 (L): H 7.825 7.825 7.976 -0.151 RESID 166 (N): N 120.112 120.112 118.373 1.739 RESID 166 (N): HA 4.583 4.583 4.646 -0.063 RESID 166 (N): C 178.440 178.440 177.141 1.299 RESID 166 (N): CA 56.420 56.420 55.432 0.988 RESID 166 (N): CB 38.420 38.420 39.490 -1.071 RESID 166 (N): H 7.760 7.760 8.035 -0.275 RESID 167 (E): N 121.370 121.370 120.168 1.202 RESID 167 (E): HA 4.103 4.103 4.061 0.042 RESID 167 (E): C 180.332 180.332 178.620 1.712 RESID 167 (E): CA 60.150 60.150 59.109 1.040 RESID 167 (E): CB 31.020 31.020 29.569 1.452 RESID 168 (M): N 118.532 118.532 116.660 1.872 RESID 168 (M): HA 4.015 4.015 4.451 -0.436 RESID 168 (M): C 176.600 176.600 177.621 -1.021 RESID 168 (M): CA 59.300 59.300 58.405 0.895 RESID 168 (M): CB 33.400 33.400 33.316 0.084 RESID 168 (M): H 8.718 8.718 8.325 0.393 RESID 169 (A): N 121.922 121.922 121.731 0.191 RESID 169 (A): HA 4.174 4.174 4.260 -0.086 RESID 169 (A): C 179.410 179.410 179.190 0.220 RESID 169 (A): CA 54.400 54.400 54.417 -0.017 RESID 169 (A): CB 18.410 18.410 18.637 -0.227 RESID 169 (A): H 7.448 7.448 7.801 -0.353 RESID 170 (E): N 117.300 117.300 116.815 0.485 RESID 170 (E): HA 4.095 4.095 4.119 -0.024 RESID 170 (E): C 177.470 177.470 179.489 -2.019 RESID 170 (E): CA 57.950 57.950 58.739 -0.789 RESID 170 (E): CB 29.775 29.775 29.361 0.414 RESID 171 (H): N 117.944 117.944 119.843 -1.899 RESID 171 (H): HA 4.500 4.500 4.334 0.166 RESID 171 (H): C 175.120 175.120 176.591 -1.471 RESID 171 (H): CA 57.200 57.200 59.221 -2.021 RESID 171 (H): CB 30.600 30.600 29.931 0.669 RESID 171 (H): H 7.788 7.788 8.073 -0.285 RESID 172 (Y): N 120.040 120.040 117.250 2.790 RESID 172 (Y): HA 4.593 4.593 4.555 0.038 RESID 172 (Y): C 174.612 174.612 175.234 -0.622 RESID 172 (Y): CA 57.980 57.980 58.169 -0.189 RESID 172 (Y): CB 38.980 38.980 38.793 0.187 RESID 172 (Y): H 7.820 7.820 7.924 -0.104 N HA C CA CB H RESID 3 (M): 2.188 0.228 -0.466 0.329 -3.123 -0.385 RESID 4 (G): 6.615 ----- -1.668 -0.696 ----- 0.092 RESID 5 (L): 3.264 1.083 1.498 0.430 2.513 0.278 RESID 6 (F): -0.377 -0.083 -1.487 -0.917 -0.550 -0.226 RESID 7 (Y): 0.383 0.179 -1.964 -0.909 0.238 -0.180 RESID 8 (G): 0.703 ----- -0.384 -0.263 ----- -1.560 RESID 9 (S): 1.295 0.012 0.638 0.669 0.983 1.244 RESID 10 (S): 10.597 0.456 -0.043 1.056 0.873 2.646 RESID 11 (T): -0.163 0.544 -1.214 -2.035 -2.011 0.949 RESID 12 (C): -6.240 -0.673 0.217 5.371 -1.865 -0.058 RESID 13 (Y): 4.818 -0.181 2.650 2.686 -0.989 3.665 RESID 14 (T): 10.971 0.037 1.510 0.683 -0.188 2.686 RESID 15 (E): -0.097 -0.406 -1.651 -0.246 1.056 ----- RESID 16 (M): 1.821 -0.104 1.244 0.005 0.064 -0.010 RESID 17 (A): 0.234 -0.021 -0.895 0.104 -0.120 -0.408 RESID 18 (A): 0.109 -0.114 -0.162 -0.197 1.028 -0.914 RESID 19 (E): -1.452 -0.235 -0.817 0.217 -0.074 ----- RESID 20 (K): -0.424 0.028 0.046 0.372 0.417 ----- RESID 21 (I): 0.266 -0.295 -0.614 0.030 0.420 -0.528 RESID 22 (R): 0.230 -0.303 -0.788 0.004 -0.808 ----- RESID 23 (D): -0.719 -0.047 -0.454 -0.417 -0.621 ----- RESID 24 (I): 1.588 0.020 0.291 -0.688 0.193 -0.279 RESID 25 (I): 4.145 -0.222 0.021 2.642 -0.737 0.410 RESID 26 (G): 3.733 ----- 1.442 -0.334 ----- 0.210 RESID 27 (P): ----- -0.373 0.038 1.185 0.174 ----- RESID 28 (E): -1.697 0.057 -0.317 -0.427 -0.939 ----- RESID 29 (L): 8.218 -0.073 0.211 0.777 1.049 0.327 RESID 30 (V): -2.210 -0.153 -1.434 -0.559 1.609 -0.541 RESID 31 (T): 1.858 -0.212 -0.350 0.855 -0.367 -0.315 RESID 32 (L): 0.595 0.145 0.080 0.056 1.131 0.066 RESID 33 (H): -0.181 -0.400 -1.742 0.035 0.375 0.358 RESID 34 (N): 0.563 -0.689 2.091 -0.447 -0.577 0.390 RESID 35 (L): 2.551 0.112 -0.163 0.067 1.482 0.278 RESID 36 (K): 4.478 -0.188 -0.765 1.036 0.772 ----- RESID 37 (D): -3.093 -0.014 -0.436 0.174 1.118 ----- RESID 38 (D): 0.024 -0.032 -1.078 -1.416 -0.278 ----- RESID 39 (S): -2.718 -0.127 0.781 -1.248 1.106 -0.274 RESID 40 (P): ----- -0.173 -0.937 -0.029 -0.311 ----- RESID 41 (K): 1.481 -0.132 0.950 -1.001 0.298 ----- RESID 42 (L): 1.496 -0.163 -0.003 0.040 1.052 0.087 RESID 43 (M): 1.786 -0.435 0.770 1.708 0.794 0.657 RESID 44 (E): -5.596 -0.531 -0.725 1.063 -0.351 ----- RESID 45 (Q): -2.764 0.155 -1.758 -1.337 -0.517 0.036 RESID 46 (Y): -0.658 0.314 -1.536 -0.889 3.173 -0.170 RESID 47 (D): 0.759 0.043 0.605 -0.119 0.997 ----- RESID 48 (V): 1.593 0.236 0.156 -1.125 0.269 0.188 RESID 49 (L): 3.220 0.119 -0.887 -0.784 -0.195 0.319 RESID 50 (I): 3.557 0.708 0.670 -1.155 -0.646 0.007 RESID 51 (L): -0.680 0.367 -1.215 -0.927 -2.666 -0.111 RESID 52 (G): -3.864 ----- 2.025 0.385 ----- -0.210 RESID 53 (I): 2.821 0.494 -0.476 0.208 4.513 0.244 RESID 54 (P): ----- 0.434 -1.356 -0.240 -0.441 ----- RESID 55 (T): -6.786 -0.220 -1.572 -0.532 0.579 -1.534 RESID 56 (W): 2.603 -1.874 -2.686 -0.644 2.106 -0.123 RESID 57 (D): -5.166 0.371 -1.242 1.294 0.441 ----- RESID 58 (F): -3.360 -0.314 0.403 0.574 -1.913 -0.004 RESID 59 (G): -0.480 ----- -1.193 0.728 ----- -0.682 RESID 60 (E): 0.653 0.011 0.048 -1.136 -0.241 ----- RESID 61 (I): 0.758 -0.758 -0.767 1.001 -0.744 0.173 RESID 62 (Q): 1.701 -0.085 0.089 0.991 -2.476 -2.817 RESID 63 (E): -1.521 -0.253 -0.108 1.811 0.835 ----- RESID 64 (D): -0.717 0.116 1.550 1.810 0.240 ----- RESID 65 (W): -0.374 -0.181 0.708 0.348 0.122 -0.572 RESID 66 (E): 2.314 -0.031 -0.375 0.547 -0.395 ----- RESID 67 (A): -0.818 -0.009 0.284 -0.201 -0.063 -0.321 RESID 68 (V): -5.102 0.277 -0.177 -2.410 0.396 -0.411 RESID 69 (W): 3.451 -0.077 1.492 -1.122 2.292 -0.765 RESID 70 (D): -3.732 0.077 -0.304 -1.225 -1.134 ----- RESID 71 (Q): 0.731 0.064 0.084 -0.695 0.321 0.279 RESID 72 (L): -1.767 -0.197 0.342 -0.079 0.181 -0.140 RESID 73 (D): -2.653 -0.257 0.147 0.638 -1.093 ----- RESID 74 (D): -2.648 0.109 -0.764 -0.531 0.133 ----- RESID 75 (L): -0.486 -0.116 1.309 -0.099 0.399 -0.345 RESID 76 (N): 6.173 0.106 0.363 -0.499 -1.131 1.161 RESID 77 (L): -0.253 -0.203 -1.034 -1.070 0.527 0.157 RESID 78 (E): -0.557 -0.395 0.896 1.258 0.247 ----- RESID 79 (G): -0.823 ----- 0.120 0.058 ----- -0.374 RESID 80 (K): 0.476 -0.192 -0.799 0.677 -0.597 ----- RESID 81 (I): 0.910 0.117 -0.879 -1.369 -0.352 -0.464 RESID 82 (V): 2.490 0.193 -1.683 0.058 0.144 -0.017 RESID 83 (A): 0.480 0.074 -0.631 -0.256 3.231 0.384 RESID 84 (L): -2.853 -0.060 -1.102 -0.504 1.488 1.306 RESID 85 (Y): -3.192 -0.345 -1.401 0.955 1.605 0.294 RESID 86 (G): 2.230 ----- -1.113 -0.326 ----- 0.312 RESID 87 (L): 5.259 0.268 2.194 0.653 -0.331 -1.183 RESID 88 (G): 2.178 ----- 1.582 0.700 ----- 0.248 RESID 89 (D): 3.628 0.009 0.138 -0.389 -0.930 ----- RESID 90 (Q): 1.892 -0.721 -2.347 0.832 -0.345 -0.086 RESID 91 (L): -0.952 0.154 1.262 -0.106 -0.547 -1.688 RESID 92 (G): 5.087 ----- 0.916 0.202 ----- 0.436 RESID 93 (Y): -3.147 -0.196 -1.140 -1.886 -2.065 -0.521 RESID 94 (G): 4.845 ----- 1.887 2.973 ----- -0.842 RESID 95 (E): 0.638 -0.061 -1.062 -0.350 -1.569 ----- RESID 96 (W): 4.727 0.449 3.399 1.493 0.006 -0.024 RESID 97 (F): 4.573 1.139 -2.841 -3.071 0.723 -0.652 RESID 98 (L): -7.921 -0.163 2.186 0.228 -0.301 -0.796 RESID 99 (D): 1.731 -0.414 1.557 1.755 -0.902 ----- RESID 100 (A): -3.166 -0.232 -0.430 -0.040 1.082 0.773 RESID 101 (L): -1.792 -0.316 0.093 -0.078 0.839 -0.979 RESID 102 (G): -2.716 ----- -0.609 0.699 ----- -0.484 RESID 103 (M): -1.250 0.002 1.113 0.022 0.639 0.550 RESID 104 (L): 3.235 0.544 -1.216 0.176 0.175 -0.367 RESID 105 (H): -0.028 -0.091 -0.217 0.017 -1.105 -0.193 RESID 106 (D): 0.756 -0.098 0.816 0.540 -0.711 ----- RESID 107 (K): 2.131 0.076 -1.370 -0.470 0.222 ----- RESID 108 (L): -2.367 -0.115 0.539 -0.788 0.533 -0.567 RESID 109 (S): 1.266 0.011 -1.150 0.870 -0.363 -0.477 RESID 110 (T): -5.658 0.332 0.504 -2.214 0.310 -0.562 RESID 111 (K): 0.517 0.094 0.486 0.439 -1.399 ----- RESID 112 (G): -0.328 ----- 2.179 1.383 ----- 0.762 RESID 113 (V): -2.480 -0.054 -0.121 -1.251 -0.666 -0.083 RESID 114 (K): 3.905 0.029 0.268 -0.182 -1.398 ----- RESID 115 (F): 3.474 -0.063 1.533 1.603 -1.005 0.056 RESID 116 (V): 1.494 0.130 -0.715 -0.617 -0.447 0.545 RESID 117 (G): 0.922 ----- 1.297 2.250 ----- 1.232 RESID 118 (Y): 0.336 0.138 1.582 -1.068 -3.083 1.059 RESID 119 (W): 4.644 0.853 -0.979 -0.606 2.649 -0.263 RESID 120 (P): ----- 0.044 ----- 0.659 0.027 ----- RESID 121 (T): -3.365 0.655 1.202 -1.236 1.377 -1.014 RESID 122 (E): 2.664 0.257 -0.189 0.462 -0.083 ----- RESID 123 (G): 1.053 ----- 0.125 0.152 ----- 0.406 RESID 124 (Y): -2.817 0.526 0.605 -1.417 0.412 0.088 RESID 125 (E): 2.629 0.083 -2.350 0.036 0.044 ----- RESID 126 (F): -0.012 0.114 -1.473 -1.546 0.425 -0.248 RESID 127 (T): -6.935 0.994 1.174 -1.657 2.418 0.300 RESID 128 (S): 2.297 0.053 1.718 -0.717 1.363 -0.651 RESID 129 (P): ----- 0.171 ----- -1.682 0.004 ----- RESID 130 (K): 1.903 -0.080 ----- 3.134 -0.353 ----- RESID 131 (P): ----- -0.018 -1.105 2.272 1.054 ----- RESID 132 (V): -3.161 0.319 0.453 -0.598 -1.221 -0.767 RESID 133 (I): 2.350 -0.125 0.224 1.425 2.049 0.045 RESID 134 (A): -1.273 0.033 1.090 -1.533 -0.427 0.017 RESID 135 (D): -5.378 -0.420 -0.258 1.847 -1.539 ----- RESID 136 (G): -3.754 ----- -0.036 -0.299 ----- -0.715 RESID 137 (Q): 1.016 -0.387 0.928 1.786 0.010 -0.023 RESID 138 (L): 2.123 -0.098 0.771 0.367 1.496 0.126 RESID 139 (F): -0.063 0.419 0.894 -0.562 3.853 1.167 RESID 140 (V): -6.448 0.188 -2.924 -1.818 -0.700 -0.728 RESID 141 (G): 1.384 ----- -0.963 1.006 ----- -0.252 RESID 142 (L): -2.533 -1.130 -1.522 1.067 -4.562 -0.134 RESID 143 (A): -1.698 -0.242 0.033 -0.776 3.808 -2.936 RESID 144 (L): 3.216 0.013 -0.826 -0.130 -0.723 0.823 RESID 145 (D): -0.339 0.388 -0.033 -0.206 -0.608 ----- RESID 146 (E): -1.055 -0.034 1.140 0.198 1.620 ----- RESID 147 (T): 5.136 -0.120 1.420 4.042 0.078 -0.195 RESID 148 (N): -2.231 -0.091 -0.625 -0.602 1.811 0.239 RESID 149 (Q): -2.003 0.505 0.433 -2.679 1.614 -0.535 RESID 150 (Y): 2.285 0.295 1.896 -0.779 -0.349 -0.741 RESID 151 (D): 1.751 0.314 -0.531 0.260 -2.037 ----- RESID 152 (L): 3.490 -0.012 0.106 -1.002 -0.635 -0.304 RESID 153 (S): -2.453 -0.023 -1.026 0.235 0.352 -1.173 RESID 154 (D): 1.017 -0.015 0.683 1.717 -1.298 ----- RESID 155 (E): 2.973 0.081 0.683 0.302 -0.024 ----- RESID 156 (R): 1.841 -0.328 -1.309 4.476 0.908 ----- RESID 157 (I): -3.694 -0.326 1.397 0.431 0.922 0.642 RESID 158 (Q): 0.897 -0.014 0.373 1.369 0.141 0.432 RESID 159 (S): -0.149 0.120 0.654 1.308 0.830 0.548 RESID 160 (W): 1.455 0.408 0.201 0.994 0.095 1.660 RESID 161 (C): -0.869 0.108 -0.315 0.953 1.033 -0.058 RESID 162 (E): -1.955 -0.188 1.191 0.857 0.273 ----- RESID 163 (Q): 3.127 0.055 1.557 1.796 0.079 0.675 RESID 164 (I): -3.951 0.175 1.445 2.215 0.113 0.998 RESID 165 (L): 6.998 -0.073 2.878 1.256 -0.001 -0.151 RESID 166 (N): 1.739 -0.063 1.299 0.988 -1.071 -0.275 RESID 167 (E): 1.202 0.042 1.712 1.040 1.452 ----- RESID 168 (M): 1.872 -0.436 -1.021 0.895 0.084 0.393 RESID 169 (A): 0.191 -0.086 0.220 -0.017 -0.227 -0.353 RESID 170 (E): 0.485 -0.024 -2.019 -0.789 0.414 ----- RESID 171 (H): -1.899 0.166 -1.471 -2.021 0.669 -0.285 RESID 172 (Y): 2.790 0.038 -0.622 -0.189 0.187 -0.104 DATA CS_STAT_INFO N RMS: 3.153 ppm Count: 165 Average Difference: -0.411 +/- 3.136 ppm DATA CS_STAT_INFO HA RMS: 0.451 ppm Count: 186 Average Difference: -0.014 +/- 0.452 ppm DATA CS_STAT_INFO C RMS: 1.183 ppm Count: 168 Average Difference: 0.003 +/- 1.187 ppm DATA CS_STAT_INFO CA RMS: 1.258 ppm Count: 171 Average Difference: -0.147 +/- 1.253 ppm DATA CS_STAT_INFO CB RMS: 1.290 ppm Count: 155 Average Difference: -0.125 +/- 1.289 ppm DATA CS_STAT_INFO HN RMS: 0.846 ppm Count: 123 Average Difference: 0.016 +/- 0.850 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (N): N 123.320 123.320 119.806 3.514 RESID 2 (N): HA 5.208 5.208 5.117 0.091 RESID 2 (N): C 174.590 174.590 174.497 0.093 RESID 2 (N): CA 53.000 53.000 52.832 0.168 RESID 2 (N): CB 39.970 39.970 40.329 -0.359 RESID 2 (N): H 9.428 9.428 8.646 0.782 RESID 3 (M): N 120.920 120.920 118.823 2.097 RESID 3 (M): HA 5.530 5.530 5.318 0.212 RESID 3 (M): C 174.400 174.400 174.905 -0.505 RESID 3 (M): CA 54.643 54.643 54.310 0.333 RESID 3 (M): CB 34.637 34.637 37.720 -3.083 RESID 3 (M): H 8.751 8.751 9.140 -0.389 RESID 4 (G): N 115.542 115.542 109.109 6.433 RESID 4 (G): C 170.413 170.413 172.135 -1.722 RESID 4 (G): CA 43.102 43.102 43.805 -0.703 RESID 4 (G): H 8.927 8.927 8.813 0.114 RESID 5 (L): N 131.030 131.030 128.321 2.709 RESID 5 (L): HA 6.402 6.402 5.170 1.232 RESID 5 (L): C 175.952 175.952 174.654 1.298 RESID 5 (L): CA 53.450 53.450 52.281 1.169 RESID 5 (L): CB 44.592 44.592 41.238 3.354 RESID 5 (L): H 8.928 8.928 8.587 0.341 RESID 6 (F): N 125.790 125.790 126.279 -0.489 RESID 6 (F): HA 5.740 5.740 5.756 -0.016 RESID 6 (F): C 174.300 174.300 176.114 -1.814 RESID 6 (F): CA 55.320 55.320 56.563 -1.243 RESID 6 (F): CB 41.230 41.230 41.003 0.227 RESID 6 (F): H 9.237 9.237 9.410 -0.173 RESID 7 (Y): N 117.289 117.289 116.484 0.805 RESID 7 (Y): HA 5.965 5.965 5.843 0.122 RESID 7 (Y): C 171.262 171.262 173.438 -2.176 RESID 7 (Y): CA 55.400 55.400 56.467 -1.067 RESID 7 (Y): CB 41.240 41.240 40.796 0.444 RESID 7 (Y): H 8.125 8.125 8.246 -0.121 RESID 8 (G): N 107.420 107.420 106.558 0.862 RESID 8 (G): C 172.000 172.000 172.336 -0.336 RESID 8 (G): CA 43.944 43.944 43.993 -0.049 RESID 8 (G): H 7.031 7.031 8.665 -1.634 RESID 9 (S): N 118.150 118.150 118.380 -0.230 RESID 9 (S): HA 5.200 5.200 5.128 0.072 RESID 9 (S): C 175.000 175.000 173.290 1.710 RESID 9 (S): CA 57.570 57.570 57.755 -0.185 RESID 9 (S): CB 66.700 66.700 65.257 1.443 RESID 9 (S): H 9.604 9.604 8.114 1.490 RESID 10 (S): N 131.193 131.193 120.007 11.186 RESID 10 (S): HA 4.775 4.775 4.841 -0.066 RESID 10 (S): C 175.730 175.730 175.745 -0.015 RESID 10 (S): CA 61.750 61.750 58.843 2.907 RESID 10 (S): CB 64.400 64.400 63.712 0.688 RESID 10 (S): H 11.636 11.636 9.070 2.566 RESID 11 (T): N 115.848 115.848 114.049 1.799 RESID 11 (T): HA 4.770 4.770 4.360 0.410 RESID 11 (T): C 173.700 173.700 174.501 -0.801 RESID 11 (T): CA 60.700 60.700 63.049 -2.349 RESID 11 (T): CB 67.430 67.430 68.970 -1.540 RESID 11 (T): H 9.550 9.550 8.519 1.031 RESID 12 (C): N 109.780 109.780 117.850 -8.070 RESID 12 (C): HA 4.070 4.070 3.936 0.134 RESID 12 (C): C 176.220 176.220 175.883 0.337 RESID 12 (C): CA 63.600 63.600 60.357 3.243 RESID 12 (C): CB 26.400 26.400 25.793 0.607 RESID 12 (C): H 7.437 7.437 7.967 -0.530 RESID 13 (Y): N 127.830 127.830 119.570 8.260 RESID 13 (Y): HA 4.103 4.103 4.211 -0.108 RESID 13 (Y): C 180.880 180.880 178.115 2.765 RESID 13 (Y): CA 65.100 65.100 61.828 3.272 RESID 13 (Y): CB 36.835 36.835 37.502 -0.666 RESID 13 (Y): H 10.886 10.886 8.086 2.800 RESID 14 (T): N 124.428 124.428 113.497 10.931 RESID 14 (T): HA 4.160 4.160 4.079 0.081 RESID 14 (T): C 177.760 177.760 176.372 1.388 RESID 14 (T): CA 67.823 67.823 65.925 1.898 RESID 14 (T): CB 68.040 68.040 68.567 -0.527 RESID 14 (T): H 11.405 11.405 8.132 3.273 RESID 15 (E): N 123.050 123.050 123.119 -0.069 RESID 15 (E): HA 2.890 2.890 3.262 -0.372 RESID 15 (E): C 176.392 176.392 178.376 -1.984 RESID 15 (E): CA 59.200 59.200 59.241 -0.041 RESID 15 (E): CB 30.450 30.450 29.356 1.094 RESID 16 (M): N 120.173 120.173 118.518 1.655 RESID 16 (M): HA 4.050 4.050 4.110 -0.060 RESID 16 (M): C 179.940 179.940 178.635 1.305 RESID 16 (M): CA 59.240 59.240 59.273 -0.033 RESID 16 (M): CB 32.970 32.970 32.809 0.161 RESID 16 (M): H 8.469 8.469 8.437 0.032 RESID 17 (A): N 121.930 121.930 121.595 0.335 RESID 17 (A): HA 3.836 3.836 3.837 -0.001 RESID 17 (A): C 177.900 177.900 178.680 -0.780 RESID 17 (A): CA 55.200 55.200 55.113 0.087 RESID 17 (A): CB 18.000 18.000 18.062 -0.062 RESID 17 (A): H 7.880 7.880 7.890 -0.010 RESID 18 (A): N 121.477 121.477 121.420 0.057 RESID 18 (A): HA 3.737 3.737 3.708 0.029 RESID 18 (A): C 179.380 179.380 179.377 0.003 RESID 18 (A): CA 55.000 55.000 55.100 -0.100 RESID 18 (A): CB 18.830 18.830 17.734 1.096 RESID 18 (A): H 7.374 7.374 7.930 -0.556 RESID 19 (E): N 116.650 116.650 118.154 -1.504 RESID 19 (E): HA 3.616 3.616 3.815 -0.199 RESID 19 (E): C 178.479 178.479 179.293 -0.814 RESID 19 (E): CA 59.730 59.730 59.577 0.153 RESID 19 (E): CB 29.300 29.300 29.374 -0.074 RESID 20 (K): N 119.470 119.470 119.700 -0.230 RESID 20 (K): HA 4.050 4.050 4.011 0.039 RESID 20 (K): C 179.116 179.116 179.066 0.050 RESID 20 (K): CA 59.830 59.830 59.428 0.402 RESID 20 (K): CB 32.850 32.850 32.429 0.421 RESID 21 (I): N 121.030 121.030 120.783 0.247 RESID 21 (I): HA 3.390 3.390 3.684 -0.294 RESID 21 (I): C 177.580 177.580 178.176 -0.596 RESID 21 (I): CA 65.820 65.820 65.772 0.048 RESID 21 (I): CB 38.348 38.348 37.893 0.455 RESID 21 (I): H 8.100 8.100 8.543 -0.443 RESID 22 (R): N 119.720 119.720 119.533 0.187 RESID 22 (R): HA 3.555 3.555 3.835 -0.280 RESID 22 (R): C 177.320 177.320 178.133 -0.813 RESID 22 (R): CA 59.720 59.720 59.719 0.001 RESID 22 (R): CB 28.932 28.932 29.695 -0.763 RESID 23 (D): N 118.730 118.730 119.261 -0.531 RESID 23 (D): HA 4.363 4.363 4.411 -0.048 RESID 23 (D): C 178.330 178.330 178.791 -0.461 RESID 23 (D): CA 56.950 56.950 57.347 -0.397 RESID 23 (D): CB 40.240 40.240 40.856 -0.616 RESID 24 (I): N 121.090 121.090 119.552 1.538 RESID 24 (I): HA 3.796 3.796 3.777 0.019 RESID 24 (I): C 178.250 178.250 177.957 0.293 RESID 24 (I): CA 64.150 64.150 64.839 -0.689 RESID 24 (I): CB 38.480 38.480 38.283 0.197 RESID 24 (I): H 7.910 7.910 8.282 -0.372 RESID 25 (I): N 121.406 121.406 117.373 4.033 RESID 25 (I): HA 3.646 3.646 3.862 -0.216 RESID 25 (I): C 176.800 176.800 176.775 0.025 RESID 25 (I): CA 65.700 65.700 63.094 2.606 RESID 25 (I): CB 38.190 38.190 38.909 -0.719 RESID 25 (I): H 8.476 8.476 8.124 0.352 RESID 26 (G): N 108.900 108.900 105.040 3.860 RESID 26 (G): C 173.710 173.710 172.253 1.457 RESID 26 (G): CA 44.330 44.330 44.693 -0.363 RESID 26 (G): H 8.016 8.016 7.793 0.223 RESID 27 (P): HA 4.338 4.338 4.711 -0.373 RESID 27 (P): C 177.200 177.200 177.180 0.020 RESID 27 (P): CA 64.686 64.686 63.522 1.164 RESID 27 (P): CB 32.200 32.200 32.032 0.168 RESID 28 (E): N 116.295 116.295 117.940 -1.645 RESID 28 (E): HA 4.270 4.270 4.209 0.061 RESID 28 (E): C 176.980 176.980 177.285 -0.305 RESID 28 (E): CA 57.740 57.740 58.169 -0.429 RESID 28 (E): CB 28.670 28.670 29.596 -0.926 RESID 29 (L): N 120.250 120.250 112.129 8.121 RESID 29 (L): HA 4.636 4.636 4.697 -0.061 RESID 29 (L): C 175.770 175.770 175.649 0.121 RESID 29 (L): CA 55.800 55.800 55.077 0.723 RESID 29 (L): CB 45.100 45.100 44.034 1.066 RESID 29 (L): H 7.940 7.940 7.567 0.373 RESID 30 (V): N 118.693 118.693 120.671 -1.978 RESID 30 (V): HA 4.648 4.648 4.826 -0.178 RESID 30 (V): C 174.347 174.347 175.765 -1.418 RESID 30 (V): CA 60.868 60.868 61.429 -0.561 RESID 30 (V): CB 34.580 34.580 33.135 1.445 RESID 30 (V): H 7.434 7.434 8.026 -0.592 RESID 31 (T): N 123.800 123.800 121.469 2.331 RESID 31 (T): HA 4.362 4.362 4.537 -0.175 RESID 31 (T): C 172.964 172.964 173.282 -0.318 RESID 31 (T): CA 61.720 61.720 60.841 0.879 RESID 31 (T): CB 70.485 70.485 70.770 -0.285 RESID 31 (T): H 7.844 7.844 8.164 -0.320 RESID 32 (L): N 127.800 127.800 127.043 0.757 RESID 32 (L): HA 4.684 4.684 4.551 0.133 RESID 32 (L): C 176.600 176.600 176.493 0.107 RESID 32 (L): CA 55.155 55.155 55.138 0.017 RESID 32 (L): CB 43.850 43.850 42.650 1.200 RESID 32 (L): H 8.660 8.660 8.575 0.085 RESID 33 (H): N 119.670 119.670 119.927 -0.257 RESID 33 (H): HA 4.400 4.400 4.630 -0.230 RESID 33 (H): C 171.667 171.667 173.076 -1.409 RESID 33 (H): CA 55.200 55.200 54.787 0.413 RESID 33 (H): CB 32.200 32.200 32.132 0.068 RESID 33 (H): H 9.060 9.060 8.421 0.639 RESID 34 (N): N 124.068 124.068 123.457 0.611 RESID 34 (N): HA 3.434 3.434 4.088 -0.654 RESID 34 (N): C 178.000 178.000 176.109 1.891 RESID 34 (N): CA 51.429 51.429 51.969 -0.540 RESID 34 (N): CB 38.560 38.560 38.674 -0.114 RESID 34 (N): H 8.780 8.780 8.594 0.186 RESID 35 (L): N 129.040 129.040 126.659 2.381 RESID 35 (L): HA 4.315 4.315 4.265 0.050 RESID 35 (L): C 177.700 177.700 177.518 0.182 RESID 35 (L): CA 56.480 56.480 56.350 0.130 RESID 35 (L): CB 42.300 42.300 40.892 1.408 RESID 35 (L): H 8.821 8.821 8.592 0.229 RESID 36 (K): N 121.043 121.043 115.908 5.135 RESID 36 (K): HA 3.880 3.880 4.154 -0.274 RESID 36 (K): C 176.230 176.230 177.224 -0.994 RESID 36 (K): CA 59.420 59.420 58.470 0.950 RESID 36 (K): CB 33.270 33.270 32.574 0.696 RESID 37 (D): N 114.965 114.965 119.025 -4.060 RESID 37 (D): HA 4.777 4.777 4.697 0.080 RESID 37 (D): C 175.440 175.440 175.383 0.057 RESID 37 (D): CA 54.711 54.711 54.473 0.238 RESID 37 (D): CB 44.700 44.700 43.599 1.101 RESID 38 (D): N 121.650 121.650 120.555 1.095 RESID 38 (D): HA 4.870 4.870 4.774 0.096 RESID 38 (D): C 174.852 174.852 175.951 -1.099 RESID 38 (D): CA 53.080 53.080 53.446 -0.365 RESID 38 (D): CB 42.110 42.110 42.828 -0.718 RESID 39 (S): N 115.207 115.207 116.030 -0.823 RESID 39 (S): HA 4.585 4.585 4.725 -0.140 RESID 39 (S): C 175.040 175.040 174.318 0.722 RESID 39 (S): CA 54.960 54.960 55.017 -0.057 RESID 39 (S): CB 64.720 64.720 64.031 0.689 RESID 39 (S): H 8.351 8.351 8.499 -0.148 RESID 40 (P): HA 4.005 4.005 4.196 -0.191 RESID 40 (P): C 176.730 176.730 178.105 -1.375 RESID 40 (P): CA 63.900 63.900 63.817 0.083 RESID 40 (P): CB 31.400 31.400 31.923 -0.523 RESID 41 (K): N 121.150 121.150 119.832 1.318 RESID 41 (K): HA 3.912 3.912 3.976 -0.064 RESID 41 (K): C 179.600 179.600 178.980 0.620 RESID 41 (K): CA 58.200 58.200 59.369 -1.169 RESID 41 (K): CB 32.000 32.000 31.611 0.389 RESID 42 (L): N 118.103 118.103 115.636 2.467 RESID 42 (L): HA 4.037 4.037 4.155 -0.118 RESID 42 (L): C 178.760 178.760 178.839 -0.079 RESID 42 (L): CA 57.180 57.180 57.607 -0.427 RESID 42 (L): CB 41.973 41.973 41.188 0.785 RESID 42 (L): H 7.600 7.600 7.629 -0.029 RESID 43 (M): N 118.917 118.917 116.884 2.033 RESID 43 (M): HA 3.750 3.750 4.457 -0.707 RESID 43 (M): C 177.680 177.680 176.899 0.781 RESID 43 (M): CA 59.730 59.730 57.943 1.787 RESID 43 (M): CB 32.700 32.700 31.793 0.907 RESID 43 (M): H 8.202 8.202 7.932 0.270 RESID 44 (E): N 110.924 110.924 117.636 -6.712 RESID 44 (E): HA 3.740 3.740 4.232 -0.492 RESID 44 (E): C 178.130 178.130 179.028 -0.898 RESID 44 (E): CA 59.400 59.400 58.198 1.202 RESID 44 (E): CB 29.550 29.550 29.887 -0.337 RESID 45 (Q): N 115.756 115.756 118.557 -2.801 RESID 45 (Q): HA 4.183 4.183 4.036 0.147 RESID 45 (Q): C 175.414 175.414 177.228 -1.814 RESID 45 (Q): CA 56.180 56.180 57.630 -1.450 RESID 45 (Q): CB 28.600 28.600 29.080 -0.480 RESID 45 (Q): H 7.516 7.516 7.550 -0.034 RESID 46 (Y): N 117.860 117.860 118.649 -0.789 RESID 46 (Y): HA 4.663 4.663 4.348 0.315 RESID 46 (Y): C 175.500 175.500 177.124 -1.624 RESID 46 (Y): CA 58.486 58.486 59.613 -1.127 RESID 46 (Y): CB 41.470 41.470 38.361 3.109 RESID 46 (Y): H 6.996 6.996 7.261 -0.265 RESID 47 (D): N 121.683 121.683 120.775 0.908 RESID 47 (D): HA 4.700 4.700 4.658 0.042 RESID 47 (D): C 175.610 175.610 175.520 0.090 RESID 47 (D): CA 56.700 56.700 57.620 -0.920 RESID 47 (D): CB 43.000 43.000 42.063 0.937 RESID 48 (V): N 118.628 118.628 116.279 2.349 RESID 48 (V): HA 5.034 5.034 4.789 0.245 RESID 48 (V): C 174.190 174.190 173.879 0.311 RESID 48 (V): CA 60.190 60.190 61.115 -0.925 RESID 48 (V): CB 36.100 36.100 35.894 0.206 RESID 48 (V): H 7.628 7.628 7.408 0.220 RESID 49 (L): N 128.190 128.190 124.128 4.062 RESID 49 (L): HA 5.603 5.603 5.455 0.148 RESID 49 (L): C 174.880 174.880 175.711 -0.831 RESID 49 (L): CA 52.240 52.240 52.550 -0.310 RESID 49 (L): CB 45.340 45.340 45.752 -0.412 RESID 49 (L): H 9.407 9.407 9.054 0.353 RESID 50 (I): N 124.550 124.550 120.426 4.124 RESID 50 (I): HA 5.700 5.700 4.947 0.753 RESID 50 (I): C 175.300 175.300 174.654 0.646 RESID 50 (I): CA 59.864 59.864 61.061 -1.197 RESID 50 (I): CB 40.250 40.250 40.735 -0.485 RESID 50 (I): H 9.238 9.238 9.128 0.110 RESID 51 (L): N 127.460 127.460 127.870 -0.410 RESID 51 (L): HA 6.185 6.185 6.012 0.173 RESID 51 (L): C 174.544 174.544 176.156 -1.612 RESID 51 (L): CA 52.820 52.820 53.264 -0.444 RESID 51 (L): CB 43.637 43.637 46.424 -2.787 RESID 51 (L): H 9.228 9.228 9.025 0.203 RESID 52 (G): N 107.760 107.760 109.301 -1.541 RESID 52 (G): C 174.710 174.710 172.055 2.655 RESID 52 (G): CA 43.870 43.870 44.590 -0.720 RESID 52 (G): H 8.860 8.860 8.413 0.447 RESID 53 (I): N 123.890 123.890 116.242 7.648 RESID 53 (I): HA 5.270 5.270 4.880 0.390 RESID 53 (I): C 172.630 172.630 173.078 -0.448 RESID 53 (I): CA 56.680 56.680 56.900 -0.220 RESID 53 (I): CB 44.160 44.160 40.694 3.466 RESID 53 (I): H 8.458 8.458 7.827 0.631 RESID 54 (P): HA 5.388 5.388 4.779 0.609 RESID 54 (P): C 175.000 175.000 176.340 -1.340 RESID 54 (P): CA 61.600 61.600 61.584 0.016 RESID 54 (P): CB 32.300 32.300 32.764 -0.464 RESID 55 (T): N 112.754 112.754 119.624 -6.870 RESID 55 (T): HA 4.452 4.452 4.564 -0.112 RESID 55 (T): C 172.480 172.480 174.253 -1.773 RESID 55 (T): CA 62.350 62.350 63.240 -0.890 RESID 55 (T): CB 70.230 70.230 68.812 1.418 RESID 55 (T): H 6.523 6.523 8.266 -1.743 RESID 56 (W): N 130.044 130.044 127.244 2.800 RESID 56 (W): HA 2.715 2.715 4.470 -1.755 RESID 56 (W): C 172.890 172.890 175.674 -2.784 RESID 56 (W): CA 56.650 56.650 57.046 -0.396 RESID 56 (W): CB 33.000 33.000 30.528 2.472 RESID 56 (W): H 8.450 8.450 8.534 -0.084 RESID 57 (D): N 115.275 115.275 120.686 -5.411 RESID 57 (D): HA 4.352 4.352 4.056 0.296 RESID 57 (D): C 173.660 173.660 175.062 -1.402 RESID 57 (D): CA 56.230 56.230 54.969 1.261 RESID 57 (D): CB 40.170 40.170 39.773 0.397 RESID 58 (F): N 112.840 112.840 117.023 -4.183 RESID 58 (F): HA 3.324 3.324 3.680 -0.356 RESID 58 (F): C 175.730 175.730 175.199 0.531 RESID 58 (F): CA 58.823 58.823 58.424 0.399 RESID 58 (F): CB 34.754 34.754 36.837 -2.083 RESID 58 (F): H 7.640 7.640 7.769 -0.129 RESID 59 (G): N 104.940 104.940 105.253 -0.313 RESID 59 (G): C 173.750 173.750 174.943 -1.193 RESID 59 (G): CA 46.290 46.290 45.431 0.860 RESID 59 (G): H 8.024 8.024 8.648 -0.624 RESID 60 (E): N 120.045 120.045 119.711 0.334 RESID 60 (E): HA 4.413 4.413 4.413 -0.000 RESID 60 (E): C 176.050 176.050 176.070 -0.020 RESID 60 (E): CA 54.620 54.620 56.020 -1.400 RESID 60 (E): CB 30.610 30.610 31.048 -0.438 RESID 61 (I): N 120.790 120.790 121.619 -0.829 RESID 61 (I): HA 3.467 3.467 4.061 -0.594 RESID 61 (I): C 175.130 175.130 176.277 -1.147 RESID 61 (I): CA 61.547 61.547 61.494 0.053 RESID 61 (I): CB 38.850 38.850 38.808 0.042 RESID 61 (I): H 8.200 8.200 8.359 -0.159 RESID 62 (Q): N 124.520 124.520 123.525 0.995 RESID 62 (Q): HA 3.956 3.956 4.274 -0.318 RESID 62 (Q): C 177.160 177.160 176.874 0.286 RESID 62 (Q): CA 57.610 57.610 56.629 0.981 RESID 62 (Q): CB 27.650 27.650 30.619 -2.969 RESID 62 (Q): H 5.667 5.667 8.865 -3.198 RESID 63 (E): N 124.570 124.570 125.228 -0.658 RESID 63 (E): HA 3.986 3.986 4.236 -0.250 RESID 63 (E): C 177.300 177.300 177.528 -0.228 RESID 63 (E): CA 60.720 60.720 58.930 1.790 RESID 63 (E): CB 30.120 30.120 29.434 0.686 RESID 64 (D): N 119.060 119.060 120.502 -1.442 RESID 64 (D): HA 4.620 4.620 4.579 0.041 RESID 64 (D): C 179.180 179.180 178.060 1.120 RESID 64 (D): CA 57.950 57.950 56.482 1.468 RESID 64 (D): CB 40.950 40.950 41.041 -0.091 RESID 65 (W): N 121.070 121.070 121.961 -0.891 RESID 65 (W): HA 4.340 4.340 4.396 -0.056 RESID 65 (W): C 178.970 178.970 178.564 0.406 RESID 65 (W): CA 60.820 60.820 60.927 -0.107 RESID 65 (W): CB 30.400 30.400 29.872 0.528 RESID 65 (W): H 7.350 7.350 8.141 -0.791 RESID 66 (E): N 120.900 120.900 117.911 2.989 RESID 66 (E): HA 3.840 3.840 3.848 -0.008 RESID 66 (E): C 178.750 178.750 179.099 -0.349 RESID 66 (E): CA 60.000 60.000 59.397 0.603 RESID 66 (E): CB 28.860 28.860 29.233 -0.373 RESID 67 (A): N 119.130 119.130 119.657 -0.527 RESID 67 (A): HA 4.253 4.253 4.258 -0.005 RESID 67 (A): C 179.410 179.410 179.042 0.368 RESID 67 (A): CA 54.580 54.580 54.686 -0.106 RESID 67 (A): CB 18.810 18.810 18.792 0.018 RESID 67 (A): H 7.640 7.640 7.705 -0.065 RESID 68 (V): N 106.845 106.845 112.053 -5.208 RESID 68 (V): HA 4.810 4.810 4.421 0.389 RESID 68 (V): C 176.750 176.750 177.280 -0.530 RESID 68 (V): CA 59.610 59.610 62.848 -3.238 RESID 68 (V): CB 32.620 32.620 32.405 0.215 RESID 68 (V): H 7.219 7.219 7.434 -0.215 RESID 69 (W): N 127.630 127.630 123.881 3.749 RESID 69 (W): HA 4.238 4.238 4.323 -0.085 RESID 69 (W): C 178.670 178.670 177.373 1.297 RESID 69 (W): CA 61.220 61.220 62.050 -0.830 RESID 69 (W): CB 31.630 31.630 29.528 2.102 RESID 69 (W): H 7.832 7.832 8.767 -0.935 RESID 70 (D): N 114.544 114.544 118.300 -3.756 RESID 70 (D): HA 4.522 4.522 4.470 0.052 RESID 70 (D): C 178.670 178.670 178.966 -0.296 RESID 70 (D): CA 56.000 56.000 57.219 -1.219 RESID 70 (D): CB 39.850 39.850 40.987 -1.137 RESID 71 (Q): N 120.040 120.040 119.567 0.473 RESID 71 (Q): HA 4.184 4.184 4.117 0.067 RESID 71 (Q): C 178.910 178.910 178.815 0.095 RESID 71 (Q): CA 57.610 57.610 58.399 -0.789 RESID 71 (Q): CB 29.100 29.100 28.849 0.251 RESID 71 (Q): H 7.995 7.995 7.720 0.275 RESID 72 (L): N 117.400 117.400 119.102 -1.702 RESID 72 (L): HA 3.813 3.813 3.940 -0.127 RESID 72 (L): C 178.650 178.650 178.039 0.611 RESID 72 (L): CA 57.200 57.200 57.051 0.149 RESID 72 (L): CB 41.410 41.410 41.373 0.037 RESID 72 (L): H 7.450 7.450 7.855 -0.405 RESID 73 (D): N 115.750 115.750 117.467 -1.717 RESID 73 (D): HA 4.168 4.168 4.424 -0.256 RESID 73 (D): C 177.560 177.560 177.337 0.223 RESID 73 (D): CA 57.400 57.400 56.483 0.917 RESID 73 (D): CB 40.100 40.100 41.510 -1.410 RESID 74 (D): N 117.223 117.223 119.916 -2.693 RESID 74 (D): HA 4.703 4.703 4.590 0.113 RESID 74 (D): C 176.388 176.388 177.125 -0.737 RESID 74 (D): CA 54.500 54.500 55.133 -0.633 RESID 74 (D): CB 41.700 41.700 41.590 0.110 RESID 75 (L): N 118.316 118.316 119.478 -1.162 RESID 75 (L): HA 4.285 4.285 4.323 -0.038 RESID 75 (L): C 176.820 176.820 175.876 0.944 RESID 75 (L): CA 54.400 54.400 54.624 -0.224 RESID 75 (L): CB 43.280 43.280 42.411 0.869 RESID 75 (L): H 6.960 6.960 7.379 -0.419 RESID 76 (N): N 123.045 123.045 117.899 5.146 RESID 76 (N): HA 4.890 4.890 4.805 0.085 RESID 76 (N): C 174.950 174.950 174.716 0.234 RESID 76 (N): CA 52.050 52.050 52.626 -0.576 RESID 76 (N): CB 37.500 37.500 38.584 -1.084 RESID 76 (N): H 9.890 9.890 8.748 1.142 RESID 77 (L): N 123.494 123.494 123.267 0.227 RESID 77 (L): HA 4.370 4.370 4.562 -0.192 RESID 77 (L): C 175.040 175.040 176.087 -1.047 RESID 77 (L): CA 52.250 52.250 53.313 -1.063 RESID 77 (L): CB 42.900 42.900 42.339 0.561 RESID 77 (L): H 8.730 8.730 8.066 0.664 RESID 78 (E): N 120.870 120.870 121.387 -0.517 RESID 78 (E): HA 3.900 3.900 4.314 -0.414 RESID 78 (E): C 178.660 178.660 177.788 0.872 RESID 78 (E): CA 58.760 58.760 57.373 1.387 RESID 78 (E): CB 29.400 29.400 29.129 0.271 RESID 79 (G): N 113.240 113.240 114.122 -0.882 RESID 79 (G): C 174.460 174.460 174.513 -0.053 RESID 79 (G): CA 45.430 45.430 45.323 0.107 RESID 79 (G): H 8.474 8.474 8.721 -0.247 RESID 80 (K): N 120.295 120.295 119.752 0.543 RESID 80 (K): HA 4.358 4.358 4.382 -0.024 RESID 80 (K): C 175.360 175.360 176.126 -0.766 RESID 80 (K): CA 56.970 56.970 56.060 0.910 RESID 80 (K): CB 33.200 33.200 33.965 -0.764 RESID 81 (I): N 122.400 122.400 121.822 0.578 RESID 81 (I): HA 4.793 4.793 4.638 0.155 RESID 81 (I): C 174.760 174.760 175.469 -0.709 RESID 81 (I): CA 59.830 59.830 61.532 -1.702 RESID 81 (I): CB 38.700 38.700 39.009 -0.309 RESID 81 (I): H 7.400 7.400 7.850 -0.450 RESID 82 (V): N 127.840 127.840 126.505 1.335 RESID 82 (V): HA 5.262 5.262 4.884 0.378 RESID 82 (V): C 172.724 172.724 174.289 -1.565 RESID 82 (V): CA 60.410 60.410 60.832 -0.422 RESID 82 (V): CB 35.400 35.400 34.907 0.493 RESID 82 (V): H 8.790 8.790 8.812 -0.022 RESID 83 (A): N 131.347 131.347 130.771 0.576 RESID 83 (A): HA 5.382 5.382 5.246 0.136 RESID 83 (A): C 175.750 175.750 176.364 -0.614 RESID 83 (A): CA 49.870 49.870 50.214 -0.344 RESID 83 (A): CB 23.450 23.450 20.069 3.381 RESID 83 (A): H 9.300 9.300 8.859 0.441 RESID 84 (L): N 124.200 124.200 126.768 -2.568 RESID 84 (L): HA 5.520 5.520 5.727 -0.207 RESID 84 (L): C 175.760 175.760 176.943 -1.183 RESID 84 (L): CA 53.500 53.500 53.696 -0.196 RESID 84 (L): CB 44.900 44.900 43.289 1.611 RESID 84 (L): H 10.287 10.287 8.922 1.365 RESID 85 (Y): N 115.912 115.912 119.262 -3.350 RESID 85 (Y): HA 4.960 4.960 5.281 -0.321 RESID 85 (Y): C 172.372 172.372 173.730 -1.358 RESID 85 (Y): CA 56.100 56.100 55.345 0.755 RESID 85 (Y): CB 43.030 43.030 41.546 1.484 RESID 85 (Y): H 9.257 9.257 8.517 0.740 RESID 86 (G): N 107.800 107.800 106.133 1.667 RESID 86 (G): C 170.330 170.330 171.511 -1.181 RESID 86 (G): CA 44.370 44.370 44.648 -0.278 RESID 86 (G): H 9.027 9.027 8.683 0.344 RESID 87 (L): N 123.458 123.458 118.086 5.372 RESID 87 (L): HA 5.465 5.465 5.236 0.229 RESID 87 (L): C 178.100 178.100 175.987 2.113 RESID 87 (L): CA 53.590 53.590 52.697 0.893 RESID 87 (L): CB 45.340 45.340 45.270 0.070 RESID 87 (L): H 6.580 6.580 7.908 -1.328 RESID 88 (G): N 108.966 108.966 106.991 1.975 RESID 88 (G): C 172.820 172.820 171.232 1.588 RESID 88 (G): CA 46.660 46.660 45.645 1.015 RESID 88 (G): H 8.070 8.070 8.127 -0.057 RESID 89 (D): N 121.150 121.150 117.663 3.487 RESID 89 (D): HA 5.246 5.246 5.186 0.060 RESID 89 (D): C 176.220 176.220 176.485 -0.265 RESID 89 (D): CA 52.470 52.470 52.230 0.240 RESID 89 (D): CB 42.480 42.480 43.484 -1.004 RESID 90 (Q): N 123.970 123.970 123.333 0.637 RESID 90 (Q): HA 3.488 3.488 4.169 -0.681 RESID 90 (Q): C 173.646 173.646 176.096 -2.450 RESID 90 (Q): CA 58.310 58.310 57.754 0.556 RESID 90 (Q): CB 28.210 28.210 28.687 -0.477 RESID 90 (Q): H 8.623 8.623 8.751 -0.128 RESID 91 (L): N 118.017 118.017 119.006 -0.989 RESID 91 (L): HA 4.375 4.375 4.222 0.153 RESID 91 (L): C 180.160 180.160 178.772 1.388 RESID 91 (L): CA 56.060 56.060 56.231 -0.171 RESID 91 (L): CB 41.550 41.550 42.081 -0.531 RESID 91 (L): H 7.046 7.046 8.664 -1.618 RESID 92 (G): N 110.028 110.028 105.409 4.619 RESID 92 (G): C 174.912 174.912 174.127 0.785 RESID 92 (G): CA 46.180 46.180 46.091 0.089 RESID 92 (G): H 9.238 9.238 8.852 0.386 RESID 93 (Y): N 115.910 115.910 119.291 -3.381 RESID 93 (Y): HA 5.009 5.009 5.173 -0.164 RESID 93 (Y): C 176.850 176.850 178.134 -1.284 RESID 93 (Y): CA 56.730 56.730 58.648 -1.918 RESID 93 (Y): CB 38.130 38.130 40.197 -2.067 RESID 93 (Y): H 6.962 6.962 7.516 -0.554 RESID 94 (G): N 111.630 111.630 106.966 4.664 RESID 94 (G): C 177.777 177.777 176.538 1.239 RESID 94 (G): CA 50.030 50.030 46.993 3.037 RESID 94 (G): H 7.835 7.835 8.580 -0.745 RESID 95 (E): N 122.450 122.450 121.861 0.589 RESID 95 (E): HA 3.918 3.918 4.004 -0.086 RESID 95 (E): C 175.300 175.300 176.595 -1.295 RESID 95 (E): CA 58.100 58.100 58.522 -0.422 RESID 95 (E): CB 27.511 27.511 29.113 -1.602 RESID 96 (W): N 118.790 118.790 114.885 3.905 RESID 96 (W): HA 5.444 5.444 4.965 0.479 RESID 96 (W): C 179.280 179.280 175.884 3.396 RESID 96 (W): CA 57.015 57.015 55.838 1.177 RESID 96 (W): CB 30.020 30.020 29.767 0.253 RESID 96 (W): H 8.070 8.070 8.110 -0.040 RESID 97 (F): N 128.067 128.067 123.841 4.226 RESID 97 (F): HA 5.305 5.305 4.255 1.050 RESID 97 (F): C 173.227 173.227 176.139 -2.912 RESID 97 (F): CA 56.720 56.720 59.832 -3.112 RESID 97 (F): CB 39.940 39.940 39.274 0.666 RESID 97 (F): H 7.165 7.165 8.006 -0.841 RESID 98 (L): N 114.306 114.306 123.904 -9.598 RESID 98 (L): HA 3.490 3.490 3.684 -0.194 RESID 98 (L): C 179.365 179.365 177.198 2.167 RESID 98 (L): CA 55.460 55.460 55.448 0.012 RESID 98 (L): CB 38.230 38.230 38.580 -0.349 RESID 98 (L): H 7.453 7.453 8.502 -1.049 RESID 99 (D): N 122.354 122.354 120.686 1.668 RESID 99 (D): HA 3.933 3.933 4.348 -0.415 RESID 99 (D): C 178.800 178.800 177.192 1.608 RESID 99 (D): CA 59.180 59.180 57.550 1.630 RESID 99 (D): CB 40.430 40.430 41.328 -0.898 RESID 100 (A): N 118.568 118.568 121.470 -2.902 RESID 100 (A): HA 3.840 3.840 4.082 -0.242 RESID 100 (A): C 178.500 178.500 178.971 -0.471 RESID 100 (A): CA 54.916 54.916 54.849 0.067 RESID 100 (A): CB 19.660 19.660 18.582 1.077 RESID 100 (A): H 8.682 8.682 7.712 0.970 RESID 101 (L): N 118.815 118.815 120.660 -1.845 RESID 101 (L): HA 3.680 3.680 4.007 -0.327 RESID 101 (L): C 178.930 178.930 178.817 0.113 RESID 101 (L): CA 57.700 57.700 57.660 0.041 RESID 101 (L): CB 42.400 42.400 41.592 0.808 RESID 101 (L): H 6.637 6.637 7.584 -0.947 RESID 102 (G): N 103.700 103.700 106.498 -2.798 RESID 102 (G): C 175.530 175.530 176.114 -0.584 RESID 102 (G): CA 48.000 48.000 47.328 0.672 RESID 102 (G): H 7.330 7.330 7.928 -0.598 RESID 103 (M): N 120.330 120.330 121.498 -1.168 RESID 103 (M): HA 4.254 4.254 4.260 -0.006 RESID 103 (M): C 179.688 179.688 178.585 1.103 RESID 103 (M): CA 59.615 59.615 59.542 0.073 RESID 103 (M): CB 33.290 33.290 32.615 0.675 RESID 103 (M): H 8.407 8.407 7.754 0.653 RESID 104 (L): N 123.450 123.450 120.316 3.134 RESID 104 (L): HA 4.196 4.196 3.650 0.546 RESID 104 (L): C 177.620 177.620 178.813 -1.193 RESID 104 (L): CA 57.970 57.970 57.873 0.097 RESID 104 (L): CB 41.300 41.300 41.179 0.121 RESID 104 (L): H 8.330 8.330 8.494 -0.164 RESID 105 (H): N 119.040 119.040 119.109 -0.069 RESID 105 (H): HA 3.877 3.877 3.994 -0.117 RESID 105 (H): C 177.100 177.100 177.285 -0.185 RESID 105 (H): CA 60.970 60.970 61.010 -0.040 RESID 105 (H): CB 28.593 28.593 29.840 -1.248 RESID 105 (H): H 8.050 8.050 8.275 -0.225 RESID 106 (D): N 119.950 119.950 119.160 0.790 RESID 106 (D): HA 4.330 4.330 4.427 -0.097 RESID 106 (D): C 179.300 179.300 178.472 0.828 RESID 106 (D): CA 57.810 57.810 57.278 0.532 RESID 106 (D): CB 40.400 40.400 41.111 -0.711 RESID 107 (K): N 122.060 122.060 119.997 2.063 RESID 107 (K): HA 4.133 4.133 4.051 0.082 RESID 107 (K): C 178.100 178.100 179.424 -1.324 RESID 107 (K): CA 58.200 58.200 58.678 -0.478 RESID 107 (K): CB 32.360 32.360 32.133 0.227 RESID 108 (L): N 115.610 115.610 117.921 -2.311 RESID 108 (L): HA 4.068 4.068 4.155 -0.087 RESID 108 (L): C 178.866 178.866 178.315 0.551 RESID 108 (L): CA 55.954 55.954 56.751 -0.797 RESID 108 (L): CB 42.160 42.160 41.585 0.575 RESID 108 (L): H 7.828 7.828 8.351 -0.523 RESID 109 (S): N 116.362 116.362 115.348 1.014 RESID 109 (S): HA 4.299 4.299 4.308 -0.009 RESID 109 (S): C 175.660 175.660 176.830 -1.170 RESID 109 (S): CA 62.350 62.350 61.364 0.986 RESID 109 (S): CB 62.815 62.815 63.147 -0.332 RESID 109 (S): H 8.278 8.278 8.743 -0.465 RESID 110 (T): N 110.230 110.230 116.300 -6.070 RESID 110 (T): HA 4.615 4.615 4.255 0.360 RESID 110 (T): C 175.990 175.990 175.487 0.503 RESID 110 (T): CA 62.090 62.090 64.534 -2.445 RESID 110 (T): CB 68.800 68.800 68.776 0.024 RESID 110 (T): H 7.211 7.211 7.822 -0.611 RESID 111 (K): N 119.900 119.900 119.517 0.383 RESID 111 (K): HA 4.512 4.512 4.397 0.115 RESID 111 (K): C 176.916 176.916 176.400 0.516 RESID 111 (K): CA 55.654 55.654 55.233 0.421 RESID 111 (K): CB 30.843 30.843 32.259 -1.416 RESID 112 (G): N 107.910 107.910 108.239 -0.329 RESID 112 (G): C 176.250 176.250 174.005 2.245 RESID 112 (G): CA 47.040 47.040 45.672 1.368 RESID 112 (G): H 8.366 8.366 7.647 0.719 RESID 113 (V): N 113.530 113.530 116.144 -2.614 RESID 113 (V): HA 4.474 4.474 4.505 -0.031 RESID 113 (V): C 174.630 174.630 174.648 -0.018 RESID 113 (V): CA 59.450 59.450 60.568 -1.118 RESID 113 (V): CB 32.550 32.550 33.277 -0.727 RESID 113 (V): H 6.903 6.903 6.940 -0.037 RESID 114 (K): N 123.020 123.020 118.738 4.282 RESID 114 (K): HA 4.505 4.505 4.521 -0.016 RESID 114 (K): C 175.000 175.000 175.043 -0.043 RESID 114 (K): CA 54.200 54.200 54.526 -0.327 RESID 114 (K): CB 33.340 33.340 34.515 -1.175 RESID 115 (F): N 123.290 123.290 120.846 2.444 RESID 115 (F): HA 5.713 5.713 5.706 0.007 RESID 115 (F): C 177.605 177.605 176.232 1.373 RESID 115 (F): CA 58.610 58.610 56.807 1.803 RESID 115 (F): CB 41.000 41.000 41.346 -0.346 RESID 115 (F): H 8.494 8.494 8.562 -0.068 RESID 116 (V): N 115.790 115.790 114.097 1.693 RESID 116 (V): HA 4.492 4.492 4.356 0.136 RESID 116 (V): C 175.414 175.414 176.110 -0.696 RESID 116 (V): CA 58.986 58.986 59.139 -0.153 RESID 116 (V): CB 34.100 34.100 34.570 -0.470 RESID 116 (V): H 8.889 8.889 7.978 0.911 RESID 117 (G): N 108.300 108.300 108.087 0.213 RESID 117 (G): C 176.180 176.180 174.586 1.594 RESID 117 (G): CA 47.800 47.800 45.375 2.425 RESID 117 (G): H 9.810 9.810 8.566 1.244 RESID 118 (Y): N 120.050 120.050 119.411 0.639 RESID 118 (Y): HA 4.954 4.954 4.716 0.238 RESID 118 (Y): C 177.450 177.450 175.905 1.545 RESID 118 (Y): CA 56.240 56.240 58.452 -2.212 RESID 118 (Y): CB 36.110 36.110 39.288 -3.178 RESID 118 (Y): H 8.592 8.592 7.504 1.088 RESID 119 (W): N 125.500 125.500 120.889 4.611 RESID 119 (W): HA 6.028 6.028 5.145 0.883 RESID 119 (W): C 173.090 173.090 174.062 -0.972 RESID 119 (W): CA 53.900 53.900 54.452 -0.552 RESID 119 (W): CB 36.250 36.250 33.535 2.716 RESID 119 (W): H 7.926 7.926 8.204 -0.278 RESID 120 (P): HA 4.810 4.810 4.821 -0.011 RESID 120 (P): CA 63.680 63.680 62.652 1.028 RESID 120 (P): CB 32.250 32.250 32.816 -0.566 RESID 121 (T): N 109.114 109.114 111.267 -2.153 RESID 121 (T): HA 4.142 4.142 3.409 0.733 RESID 121 (T): C 176.300 176.300 175.287 1.013 RESID 121 (T): CA 61.230 61.230 63.097 -1.867 RESID 121 (T): CB 69.890 69.890 68.263 1.627 RESID 121 (T): H 7.356 7.356 8.385 -1.029 RESID 122 (E): N 123.980 123.980 121.500 2.480 RESID 122 (E): HA 4.238 4.238 4.023 0.215 RESID 122 (E): C 177.830 177.830 178.042 -0.212 RESID 122 (E): CA 58.230 58.230 57.946 0.284 RESID 122 (E): CB 29.770 29.770 29.831 -0.061 RESID 123 (G): N 114.570 114.570 112.967 1.603 RESID 123 (G): C 173.700 173.700 173.608 0.092 RESID 123 (G): CA 45.400 45.400 45.237 0.163 RESID 123 (G): H 9.181 9.181 8.955 0.226 RESID 124 (Y): N 118.923 118.923 120.115 -1.192 RESID 124 (Y): HA 5.310 5.310 4.633 0.677 RESID 124 (Y): C 175.680 175.680 175.381 0.299 RESID 124 (Y): CA 56.470 56.470 58.763 -2.292 RESID 124 (Y): CB 41.000 41.000 40.091 0.909 RESID 124 (Y): H 7.877 7.877 7.737 0.140 RESID 125 (E): N 124.890 124.890 121.105 3.785 RESID 125 (E): HA 4.700 4.700 4.612 0.088 RESID 125 (E): C 172.880 172.880 175.421 -2.541 RESID 125 (E): CA 55.430 55.430 55.873 -0.443 RESID 125 (E): CB 31.420 31.420 31.916 -0.496 RESID 126 (F): N 119.166 119.166 120.226 -1.060 RESID 126 (F): HA 4.809 4.809 4.466 0.343 RESID 126 (F): C 173.750 173.750 174.618 -0.868 RESID 126 (F): CA 56.790 56.790 58.221 -1.431 RESID 126 (F): CB 40.050 40.050 39.084 0.966 RESID 126 (F): H 7.716 7.716 8.016 -0.300 RESID 127 (T): N 106.800 106.800 115.556 -8.756 RESID 127 (T): HA 4.400 4.400 3.325 1.075 RESID 127 (T): C 175.300 175.300 174.188 1.112 RESID 127 (T): CA 61.100 61.100 63.270 -2.170 RESID 127 (T): CB 70.600 70.600 68.089 2.511 RESID 127 (T): H 7.220 7.220 6.499 0.721 RESID 128 (S): N 118.360 118.360 116.259 2.101 RESID 128 (S): HA 4.680 4.680 4.504 0.176 RESID 128 (S): C 175.720 175.720 173.918 1.802 RESID 128 (S): CA 56.250 56.250 57.405 -1.155 RESID 128 (S): CB 65.635 65.635 63.983 1.652 RESID 128 (S): H 7.411 7.411 7.949 -0.538 RESID 129 (P): HA 4.775 4.775 4.573 0.202 RESID 129 (P): CA 62.500 62.500 64.458 -1.958 RESID 129 (P): CB 32.400 32.400 32.336 0.064 RESID 130 (K): N 122.014 122.014 119.683 2.331 RESID 130 (K): HA 4.233 4.233 4.372 -0.139 RESID 130 (K): CA 61.700 61.700 58.350 3.350 RESID 130 (K): CB 30.570 30.570 30.970 -0.400 RESID 131 (P): HA 4.518 4.518 4.565 -0.047 RESID 131 (P): C 174.000 174.000 175.196 -1.196 RESID 131 (P): CA 64.700 64.700 62.327 2.373 RESID 131 (P): CB 31.200 31.200 30.404 0.796 RESID 132 (V): N 113.260 113.260 117.567 -4.307 RESID 132 (V): HA 5.200 5.200 4.866 0.334 RESID 132 (V): C 175.210 175.210 175.053 0.157 RESID 132 (V): CA 59.620 59.620 60.252 -0.632 RESID 132 (V): CB 34.980 34.980 36.007 -1.026 RESID 132 (V): H 6.697 6.697 7.584 -0.887 RESID 133 (I): N 119.940 119.940 118.190 1.750 RESID 133 (I): HA 4.380 4.380 4.464 -0.084 RESID 133 (I): C 175.440 175.440 175.352 0.088 RESID 133 (I): CA 60.450 60.450 58.839 1.611 RESID 133 (I): CB 42.100 42.100 40.272 1.828 RESID 133 (I): H 8.756 8.756 8.691 0.065 RESID 134 (A): N 122.632 122.632 123.900 -1.268 RESID 134 (A): HA 3.960 3.960 3.871 0.089 RESID 134 (A): C 178.312 178.312 177.202 1.110 RESID 134 (A): CA 53.080 53.080 54.574 -1.494 RESID 134 (A): CB 16.836 16.836 17.189 -0.353 RESID 134 (A): H 8.523 8.523 8.447 0.076 RESID 135 (D): N 117.366 117.366 122.674 -5.308 RESID 135 (D): HA 4.252 4.252 4.653 -0.401 RESID 135 (D): C 176.387 176.387 176.631 -0.244 RESID 135 (D): CA 55.210 55.210 53.355 1.855 RESID 135 (D): CB 39.700 39.700 41.230 -1.530 RESID 136 (G): N 104.310 104.310 108.047 -3.737 RESID 136 (G): C 174.922 174.922 174.939 -0.017 RESID 136 (G): CA 45.100 45.100 45.370 -0.270 RESID 136 (G): H 7.610 7.610 8.301 -0.691 RESID 137 (Q): N 118.784 118.784 117.776 1.008 RESID 137 (Q): HA 4.055 4.055 4.421 -0.366 RESID 137 (Q): C 176.390 176.390 175.440 0.950 RESID 137 (Q): CA 57.640 57.640 55.820 1.820 RESID 137 (Q): CB 30.230 30.230 30.193 0.037 RESID 137 (Q): H 7.870 7.870 7.843 0.027 RESID 138 (L): N 118.040 118.040 115.949 2.091 RESID 138 (L): HA 4.987 4.987 4.994 -0.007 RESID 138 (L): C 175.913 175.913 175.172 0.741 RESID 138 (L): CA 53.600 53.600 53.153 0.447 RESID 138 (L): CB 46.400 46.400 44.842 1.558 RESID 138 (L): H 7.356 7.356 7.191 0.165 RESID 139 (F): N 119.060 119.060 119.415 -0.355 RESID 139 (F): HA 5.310 5.310 4.946 0.364 RESID 139 (F): C 178.780 178.780 177.729 1.051 RESID 139 (F): CA 56.850 56.850 57.797 -0.947 RESID 139 (F): CB 43.460 43.460 39.727 3.733 RESID 139 (F): H 10.094 10.094 8.919 1.175 RESID 140 (V): N 109.690 109.690 117.912 -8.222 RESID 140 (V): HA 3.481 3.481 3.908 -0.427 RESID 140 (V): C 172.790 172.790 175.585 -2.795 RESID 140 (V): CA 62.000 62.000 63.236 -1.236 RESID 140 (V): CB 30.550 30.550 31.382 -0.832 RESID 140 (V): H 7.470 7.470 8.430 -0.960 RESID 141 (G): N 107.060 107.060 105.360 1.700 RESID 141 (G): C 171.513 171.513 172.436 -0.923 RESID 141 (G): CA 45.430 45.430 44.724 0.706 RESID 141 (G): H 7.137 7.137 7.388 -0.251 RESID 142 (L): N 117.863 117.863 120.290 -2.427 RESID 142 (L): HA 2.975 2.975 4.293 -1.318 RESID 142 (L): C 173.640 173.640 175.170 -1.530 RESID 142 (L): CA 55.920 55.920 54.698 1.222 RESID 142 (L): CB 37.550 37.550 42.511 -4.962 RESID 142 (L): H 7.517 7.517 7.644 -0.127 RESID 143 (A): N 126.990 126.990 129.301 -2.311 RESID 143 (A): HA 4.277 4.277 4.388 -0.111 RESID 143 (A): C 175.730 175.730 175.886 -0.156 RESID 143 (A): CA 49.440 49.440 50.330 -0.890 RESID 143 (A): CB 23.310 23.310 19.202 4.108 RESID 143 (A): H 5.186 5.186 8.233 -3.047 RESID 144 (L): N 125.477 125.477 124.198 1.279 RESID 144 (L): HA 4.780 4.780 4.715 0.065 RESID 144 (L): C 174.473 174.473 175.069 -0.596 RESID 144 (L): CA 53.240 53.240 53.615 -0.375 RESID 144 (L): CB 45.300 45.300 45.267 0.033 RESID 144 (L): H 8.758 8.758 7.910 0.848 RESID 145 (D): N 118.915 118.915 119.446 -0.531 RESID 145 (D): HA 5.532 5.532 5.158 0.374 RESID 145 (D): C 176.470 176.470 175.661 0.809 RESID 145 (D): CA 52.630 52.630 52.778 -0.148 RESID 145 (D): CB 43.000 43.000 43.464 -0.464 RESID 146 (E): N 124.813 124.813 123.034 1.779 RESID 146 (E): HA 4.376 4.376 4.605 -0.229 RESID 146 (E): C 177.290 177.290 176.410 0.880 RESID 146 (E): CA 56.120 56.120 56.001 0.119 RESID 146 (E): CB 30.150 30.150 29.694 0.456 RESID 147 (T): N 118.328 118.328 113.270 5.058 RESID 147 (T): HA 4.200 4.200 4.508 -0.308 RESID 147 (T): C 175.683 175.683 174.759 0.924 RESID 147 (T): CA 66.250 66.250 63.446 2.804 RESID 147 (T): CB 69.600 69.600 70.023 -0.423 RESID 147 (T): H 8.562 8.562 8.834 -0.272 RESID 148 (N): N 115.550 115.550 117.959 -2.409 RESID 148 (N): HA 4.987 4.987 4.879 0.108 RESID 148 (N): C 175.870 175.870 175.291 0.579 RESID 148 (N): CA 53.700 53.700 54.549 -0.849 RESID 148 (N): CB 41.880 41.880 39.639 2.241 RESID 148 (N): H 9.118 9.118 8.684 0.434 RESID 149 (Q): N 117.400 117.400 120.560 -3.160 RESID 149 (Q): HA 4.843 4.843 4.212 0.631 RESID 149 (Q): C 177.780 177.780 176.295 1.485 RESID 149 (Q): CA 53.900 53.900 55.980 -2.080 RESID 149 (Q): CB 29.300 29.300 28.565 0.735 RESID 149 (Q): H 7.555 7.555 8.382 -0.827 RESID 150 (Y): N 120.674 120.674 116.869 3.805 RESID 150 (Y): HA 4.528 4.528 4.469 0.059 RESID 150 (Y): C 177.830 177.830 176.667 1.163 RESID 150 (Y): CA 58.487 58.487 58.116 0.371 RESID 150 (Y): CB 36.600 36.600 36.924 -0.324 RESID 150 (Y): H 6.983 6.983 7.751 -0.768 RESID 151 (D): N 120.810 120.810 119.668 1.142 RESID 151 (D): HA 4.515 4.515 4.686 -0.171 RESID 151 (D): C 176.400 176.400 177.221 -0.821 RESID 151 (D): CA 55.400 55.400 55.988 -0.588 RESID 151 (D): CB 39.080 39.080 41.550 -2.470 RESID 152 (L): N 118.083 118.083 113.914 4.169 RESID 152 (L): HA 4.676 4.676 4.755 -0.079 RESID 152 (L): C 178.470 178.470 178.230 0.240 RESID 152 (L): CA 54.600 54.600 55.664 -1.065 RESID 152 (L): CB 42.600 42.600 43.504 -0.904 RESID 152 (L): H 7.453 7.453 7.493 -0.040 RESID 153 (S): N 116.407 116.407 117.975 -1.568 RESID 153 (S): HA 3.960 3.960 4.011 -0.051 RESID 153 (S): C 174.590 174.590 175.858 -1.268 RESID 153 (S): CA 63.400 63.400 62.079 1.321 RESID 153 (S): CB 63.100 63.100 62.647 0.453 RESID 153 (S): H 7.360 7.360 8.527 -1.167 RESID 154 (D): N 121.960 121.960 121.881 0.079 RESID 154 (D): HA 4.310 4.310 4.333 -0.023 RESID 154 (D): C 178.640 178.640 177.829 0.811 RESID 154 (D): CA 59.000 59.000 57.383 1.617 RESID 154 (D): CB 39.570 39.570 40.965 -1.395 RESID 155 (E): N 121.310 121.310 118.584 2.726 RESID 155 (E): HA 4.185 4.185 4.053 0.132 RESID 155 (E): C 179.600 179.600 178.785 0.815 RESID 155 (E): CA 59.450 59.450 59.310 0.140 RESID 155 (E): CB 29.400 29.400 29.606 -0.206 RESID 156 (R): N 121.394 121.394 119.496 1.898 RESID 156 (R): HA 4.300 4.300 4.288 0.012 RESID 156 (R): C 177.330 177.330 178.994 -1.664 RESID 156 (R): CA 60.460 60.460 58.007 2.453 RESID 156 (R): CB 30.760 30.760 29.710 1.050 RESID 157 (I): N 118.390 118.390 120.842 -2.452 RESID 157 (I): HA 3.434 3.434 3.815 -0.381 RESID 157 (I): C 178.814 178.814 178.017 0.797 RESID 157 (I): CA 66.694 66.694 66.015 0.679 RESID 157 (I): CB 38.853 38.853 37.886 0.967 RESID 157 (I): H 8.966 8.966 8.228 0.738 RESID 158 (Q): N 120.060 120.060 119.279 0.781 RESID 158 (Q): HA 3.956 3.956 3.987 -0.031 RESID 158 (Q): C 178.843 178.843 178.449 0.394 RESID 158 (Q): CA 60.600 60.600 59.262 1.338 RESID 158 (Q): CB 28.390 28.390 28.201 0.189 RESID 158 (Q): H 8.394 8.394 7.959 0.435 RESID 159 (S): N 115.613 115.613 116.600 -0.987 RESID 159 (S): HA 4.455 4.455 4.342 0.113 RESID 159 (S): C 177.330 177.330 176.636 0.694 RESID 159 (S): CA 62.400 62.400 61.003 1.397 RESID 159 (S): CB 63.760 63.760 63.096 0.664 RESID 159 (S): H 8.460 8.460 8.190 0.270 RESID 160 (W): N 126.820 126.820 124.992 1.828 RESID 160 (W): HA 4.465 4.465 3.984 0.481 RESID 160 (W): C 178.050 178.050 177.577 0.473 RESID 160 (W): CA 62.700 62.700 61.401 1.299 RESID 160 (W): CB 29.360 29.360 29.181 0.179 RESID 160 (W): H 9.318 9.318 7.760 1.558 RESID 161 (C): N 116.750 116.750 117.848 -1.098 RESID 161 (C): HA 3.883 3.883 3.765 0.118 RESID 161 (C): C 176.270 176.270 176.800 -0.530 RESID 161 (C): CA 65.360 65.360 64.011 1.349 RESID 161 (C): CB 27.880 27.880 26.851 1.029 RESID 161 (C): H 8.950 8.950 8.931 0.019 RESID 162 (E): N 118.096 118.096 120.154 -2.058 RESID 162 (E): HA 3.930 3.930 4.119 -0.189 RESID 162 (E): C 178.680 178.680 177.389 1.291 RESID 162 (E): CA 59.730 59.730 59.065 0.665 RESID 162 (E): CB 29.430 29.430 29.358 0.072 RESID 163 (Q): N 120.790 120.790 117.680 3.110 RESID 163 (Q): HA 4.177 4.177 4.082 0.095 RESID 163 (Q): C 179.690 179.690 178.075 1.615 RESID 163 (Q): CA 59.540 59.540 57.811 1.729 RESID 163 (Q): CB 29.000 29.000 28.774 0.226 RESID 163 (Q): H 8.205 8.205 7.476 0.729 RESID 164 (I): N 114.860 114.860 118.747 -3.887 RESID 164 (I): HA 4.043 4.043 3.854 0.189 RESID 164 (I): C 178.680 178.680 177.304 1.376 RESID 164 (I): CA 66.210 66.210 63.999 2.211 RESID 164 (I): CB 37.700 37.700 37.612 0.088 RESID 164 (I): H 9.005 9.005 7.883 1.122 RESID 165 (L): N 123.900 123.900 116.912 6.988 RESID 165 (L): HA 4.150 4.150 4.203 -0.053 RESID 165 (L): C 180.520 180.520 177.592 2.928 RESID 165 (L): CA 58.300 58.300 57.232 1.068 RESID 165 (L): CB 41.050 41.050 41.339 -0.289 RESID 165 (L): H 7.825 7.825 7.999 -0.174 RESID 166 (N): N 120.112 120.112 118.670 1.442 RESID 166 (N): HA 4.583 4.583 4.640 -0.057 RESID 166 (N): C 178.440 178.440 176.951 1.489 RESID 166 (N): CA 56.420 56.420 56.000 0.420 RESID 166 (N): CB 38.420 38.420 39.538 -1.118 RESID 166 (N): H 7.760 7.760 8.059 -0.299 RESID 167 (E): N 121.370 121.370 121.880 -0.510 RESID 167 (E): HA 4.103 4.103 4.011 0.092 RESID 167 (E): C 180.332 180.332 179.359 0.973 RESID 167 (E): CA 60.150 60.150 59.784 0.366 RESID 167 (E): CB 31.020 31.020 29.684 1.336 RESID 168 (M): N 118.532 118.532 117.588 0.944 RESID 168 (M): HA 4.015 4.015 4.278 -0.263 RESID 168 (M): C 176.600 176.600 178.204 -1.604 RESID 168 (M): CA 59.300 59.300 59.197 0.103 RESID 168 (M): CB 33.400 33.400 32.729 0.671 RESID 168 (M): H 8.718 8.718 8.398 0.320 RESID 169 (A): N 121.922 121.922 122.572 -0.650 RESID 169 (A): HA 4.174 4.174 4.192 -0.018 RESID 169 (A): C 179.410 179.410 179.478 -0.068 RESID 169 (A): CA 54.400 54.400 54.780 -0.380 RESID 169 (A): CB 18.410 18.410 18.396 0.014 RESID 169 (A): H 7.448 7.448 8.148 -0.700 RESID 170 (E): N 117.300 117.300 117.133 0.167 RESID 170 (E): HA 4.095 4.095 4.088 0.007 RESID 170 (E): C 177.470 177.470 178.417 -0.947 RESID 170 (E): CA 57.950 57.950 58.545 -0.595 RESID 170 (E): CB 29.775 29.775 29.540 0.235 RESID 171 (H): N 117.944 117.944 118.515 -0.571 RESID 171 (H): HA 4.500 4.500 4.316 0.184 RESID 171 (H): C 175.120 175.120 177.067 -1.947 RESID 171 (H): CA 57.200 57.200 58.749 -1.549 RESID 171 (H): CB 30.600 30.600 29.924 0.676 RESID 171 (H): H 7.788 7.788 7.806 -0.018 RESID 172 (Y): N 120.040 120.040 118.773 1.267 RESID 172 (Y): HA 4.593 4.593 4.243 0.350 RESID 172 (Y): C 174.612 174.612 175.901 -1.289 RESID 172 (Y): CA 57.980 57.980 58.561 -0.581 RESID 172 (Y): CB 38.980 38.980 38.718 0.262 RESID 172 (Y): H 7.820 7.820 7.836 -0.016 N HA C CA CB H RESID 3 (M): 2.097 0.212 -0.505 0.333 -3.083 -0.389 RESID 4 (G): 6.433 ----- -1.722 -0.703 ----- 0.114 RESID 5 (L): 2.709 1.232 1.298 1.169 3.354 0.341 RESID 6 (F): -0.489 -0.016 -1.814 -1.243 0.227 -0.173 RESID 7 (Y): 0.805 0.122 -2.176 -1.067 0.444 -0.121 RESID 8 (G): 0.862 ----- -0.336 -0.049 ----- -1.634 RESID 9 (S): -0.230 0.072 1.710 -0.185 1.443 1.490 RESID 10 (S): 11.186 -0.066 -0.015 2.907 0.688 2.566 RESID 11 (T): 1.799 0.410 -0.801 -2.349 -1.540 1.031 RESID 12 (C): -8.070 0.134 0.337 3.243 0.607 -0.530 RESID 13 (Y): 8.260 -0.108 2.765 3.272 -0.666 2.800 RESID 14 (T): 10.931 0.081 1.388 1.898 -0.527 3.273 RESID 15 (E): -0.069 -0.372 -1.984 -0.041 1.094 ----- RESID 16 (M): 1.655 -0.060 1.305 -0.033 0.161 0.032 RESID 17 (A): 0.335 -0.001 -0.780 0.087 -0.062 -0.010 RESID 18 (A): 0.057 0.029 0.003 -0.100 1.096 -0.556 RESID 19 (E): -1.504 -0.199 -0.814 0.153 -0.074 ----- RESID 20 (K): -0.230 0.039 0.050 0.402 0.421 ----- RESID 21 (I): 0.247 -0.294 -0.596 0.048 0.455 -0.443 RESID 22 (R): 0.187 -0.280 -0.813 0.001 -0.763 ----- RESID 23 (D): -0.531 -0.048 -0.461 -0.397 -0.616 ----- RESID 24 (I): 1.538 0.019 0.293 -0.689 0.197 -0.372 RESID 25 (I): 4.033 -0.216 0.025 2.606 -0.719 0.352 RESID 26 (G): 3.860 ----- 1.457 -0.363 ----- 0.223 RESID 27 (P): ----- -0.373 0.020 1.164 0.168 ----- RESID 28 (E): -1.645 0.061 -0.305 -0.429 -0.926 ----- RESID 29 (L): 8.121 -0.061 0.121 0.723 1.066 0.373 RESID 30 (V): -1.978 -0.178 -1.418 -0.561 1.445 -0.592 RESID 31 (T): 2.331 -0.175 -0.318 0.879 -0.285 -0.320 RESID 32 (L): 0.757 0.133 0.107 0.017 1.200 0.085 RESID 33 (H): -0.257 -0.230 -1.409 0.413 0.068 0.639 RESID 34 (N): 0.611 -0.654 1.891 -0.540 -0.114 0.186 RESID 35 (L): 2.381 0.050 0.182 0.130 1.408 0.229 RESID 36 (K): 5.135 -0.274 -0.994 0.950 0.696 ----- RESID 37 (D): -4.060 0.080 0.057 0.238 1.101 ----- RESID 38 (D): 1.095 0.096 -1.099 -0.365 -0.718 ----- RESID 39 (S): -0.823 -0.140 0.722 -0.057 0.689 -0.148 RESID 40 (P): ----- -0.191 -1.375 0.083 -0.523 ----- RESID 41 (K): 1.318 -0.064 0.620 -1.169 0.389 ----- RESID 42 (L): 2.467 -0.118 -0.079 -0.427 0.785 -0.029 RESID 43 (M): 2.033 -0.707 0.781 1.787 0.907 0.270 RESID 44 (E): -6.712 -0.492 -0.898 1.202 -0.337 ----- RESID 45 (Q): -2.801 0.147 -1.814 -1.450 -0.480 -0.034 RESID 46 (Y): -0.789 0.315 -1.624 -1.127 3.109 -0.265 RESID 47 (D): 0.908 0.042 0.090 -0.920 0.937 ----- RESID 48 (V): 2.349 0.245 0.311 -0.925 0.206 0.220 RESID 49 (L): 4.062 0.148 -0.831 -0.310 -0.412 0.353 RESID 50 (I): 4.124 0.753 0.646 -1.197 -0.485 0.110 RESID 51 (L): -0.410 0.173 -1.612 -0.444 -2.787 0.203 RESID 52 (G): -1.541 ----- 2.655 -0.720 ----- 0.447 RESID 53 (I): 7.648 0.390 -0.448 -0.220 3.466 0.631 RESID 54 (P): ----- 0.609 -1.340 0.016 -0.464 ----- RESID 55 (T): -6.870 -0.112 -1.773 -0.890 1.418 -1.743 RESID 56 (W): 2.800 -1.755 -2.784 -0.396 2.472 -0.084 RESID 57 (D): -5.411 0.296 -1.402 1.261 0.397 ----- RESID 58 (F): -4.183 -0.356 0.531 0.399 -2.083 -0.129 RESID 59 (G): -0.313 ----- -1.193 0.860 ----- -0.624 RESID 60 (E): 0.334 -0.000 -0.020 -1.400 -0.438 ----- RESID 61 (I): -0.829 -0.594 -1.147 0.053 0.042 -0.159 RESID 62 (Q): 0.995 -0.318 0.286 0.981 -2.969 -3.198 RESID 63 (E): -0.658 -0.250 -0.228 1.790 0.686 ----- RESID 64 (D): -1.442 0.041 1.120 1.468 -0.091 ----- RESID 65 (W): -0.891 -0.056 0.406 -0.107 0.528 -0.791 RESID 66 (E): 2.989 -0.008 -0.349 0.603 -0.373 ----- RESID 67 (A): -0.527 -0.005 0.368 -0.106 0.018 -0.065 RESID 68 (V): -5.208 0.389 -0.530 -3.238 0.215 -0.215 RESID 69 (W): 3.749 -0.085 1.297 -0.830 2.102 -0.935 RESID 70 (D): -3.756 0.052 -0.296 -1.219 -1.137 ----- RESID 71 (Q): 0.473 0.067 0.095 -0.789 0.251 0.275 RESID 72 (L): -1.702 -0.127 0.611 0.149 0.037 -0.405 RESID 73 (D): -1.717 -0.256 0.223 0.917 -1.410 ----- RESID 74 (D): -2.693 0.113 -0.737 -0.633 0.110 ----- RESID 75 (L): -1.162 -0.038 0.944 -0.224 0.869 -0.419 RESID 76 (N): 5.146 0.085 0.234 -0.576 -1.084 1.142 RESID 77 (L): 0.227 -0.192 -1.047 -1.063 0.561 0.664 RESID 78 (E): -0.517 -0.414 0.872 1.387 0.271 ----- RESID 79 (G): -0.882 ----- -0.053 0.107 ----- -0.247 RESID 80 (K): 0.543 -0.024 -0.766 0.910 -0.764 ----- RESID 81 (I): 0.578 0.155 -0.709 -1.702 -0.309 -0.450 RESID 82 (V): 1.335 0.378 -1.565 -0.422 0.493 -0.022 RESID 83 (A): 0.576 0.136 -0.614 -0.344 3.381 0.441 RESID 84 (L): -2.568 -0.207 -1.183 -0.196 1.611 1.365 RESID 85 (Y): -3.350 -0.321 -1.358 0.755 1.484 0.740 RESID 86 (G): 1.667 ----- -1.181 -0.278 ----- 0.344 RESID 87 (L): 5.372 0.229 2.113 0.893 0.070 -1.328 RESID 88 (G): 1.975 ----- 1.588 1.015 ----- -0.057 RESID 89 (D): 3.487 0.060 -0.265 0.240 -1.004 ----- RESID 90 (Q): 0.637 -0.681 -2.450 0.556 -0.477 -0.128 RESID 91 (L): -0.989 0.153 1.388 -0.171 -0.531 -1.618 RESID 92 (G): 4.619 ----- 0.785 0.089 ----- 0.386 RESID 93 (Y): -3.381 -0.164 -1.284 -1.918 -2.067 -0.554 RESID 94 (G): 4.664 ----- 1.239 3.037 ----- -0.745 RESID 95 (E): 0.589 -0.086 -1.295 -0.422 -1.602 ----- RESID 96 (W): 3.905 0.479 3.396 1.177 0.253 -0.040 RESID 97 (F): 4.226 1.050 -2.912 -3.112 0.666 -0.841 RESID 98 (L): -9.598 -0.194 2.167 0.012 -0.349 -1.049 RESID 99 (D): 1.668 -0.415 1.608 1.630 -0.898 ----- RESID 100 (A): -2.902 -0.242 -0.471 0.067 1.077 0.970 RESID 101 (L): -1.845 -0.327 0.113 0.041 0.808 -0.947 RESID 102 (G): -2.798 ----- -0.584 0.672 ----- -0.598 RESID 103 (M): -1.168 -0.006 1.103 0.073 0.675 0.653 RESID 104 (L): 3.134 0.546 -1.193 0.097 0.121 -0.164 RESID 105 (H): -0.069 -0.117 -0.185 -0.040 -1.248 -0.225 RESID 106 (D): 0.790 -0.097 0.828 0.532 -0.711 ----- RESID 107 (K): 2.063 0.082 -1.324 -0.478 0.227 ----- RESID 108 (L): -2.311 -0.087 0.551 -0.797 0.575 -0.523 RESID 109 (S): 1.014 -0.009 -1.170 0.986 -0.332 -0.465 RESID 110 (T): -6.070 0.360 0.503 -2.445 0.024 -0.611 RESID 111 (K): 0.383 0.115 0.516 0.421 -1.416 ----- RESID 112 (G): -0.329 ----- 2.245 1.368 ----- 0.719 RESID 113 (V): -2.614 -0.031 -0.018 -1.118 -0.727 -0.037 RESID 114 (K): 4.282 -0.016 -0.043 -0.327 -1.175 ----- RESID 115 (F): 2.444 0.007 1.373 1.803 -0.346 -0.068 RESID 116 (V): 1.693 0.136 -0.696 -0.153 -0.470 0.911 RESID 117 (G): 0.213 ----- 1.594 2.425 ----- 1.244 RESID 118 (Y): 0.639 0.238 1.545 -2.212 -3.178 1.088 RESID 119 (W): 4.611 0.883 -0.972 -0.552 2.716 -0.278 RESID 120 (P): ----- -0.011 ----- 1.028 -0.566 ----- RESID 121 (T): -2.153 0.733 1.013 -1.867 1.627 -1.029 RESID 122 (E): 2.480 0.215 -0.212 0.284 -0.061 ----- RESID 123 (G): 1.603 ----- 0.092 0.163 ----- 0.226 RESID 124 (Y): -1.192 0.677 0.299 -2.292 0.909 0.140 RESID 125 (E): 3.785 0.088 -2.541 -0.443 -0.496 ----- RESID 126 (F): -1.060 0.343 -0.868 -1.431 0.966 -0.300 RESID 127 (T): -8.756 1.075 1.112 -2.170 2.511 0.721 RESID 128 (S): 2.101 0.176 1.802 -1.155 1.652 -0.538 RESID 129 (P): ----- 0.202 ----- -1.958 0.064 ----- RESID 130 (K): 2.331 -0.139 ----- 3.350 -0.400 ----- RESID 131 (P): ----- -0.047 -1.196 2.373 0.796 ----- RESID 132 (V): -4.307 0.334 0.157 -0.632 -1.026 -0.887 RESID 133 (I): 1.750 -0.084 0.088 1.611 1.828 0.065 RESID 134 (A): -1.268 0.089 1.110 -1.494 -0.353 0.076 RESID 135 (D): -5.308 -0.401 -0.244 1.855 -1.530 ----- RESID 136 (G): -3.737 ----- -0.017 -0.270 ----- -0.691 RESID 137 (Q): 1.008 -0.366 0.950 1.820 0.037 0.027 RESID 138 (L): 2.091 -0.007 0.741 0.447 1.558 0.165 RESID 139 (F): -0.355 0.364 1.051 -0.947 3.733 1.175 RESID 140 (V): -8.222 -0.427 -2.795 -1.236 -0.832 -0.960 RESID 141 (G): 1.700 ----- -0.923 0.706 ----- -0.251 RESID 142 (L): -2.427 -1.318 -1.530 1.222 -4.962 -0.127 RESID 143 (A): -2.311 -0.111 -0.156 -0.890 4.108 -3.047 RESID 144 (L): 1.279 0.065 -0.596 -0.375 0.033 0.848 RESID 145 (D): -0.531 0.374 0.809 -0.148 -0.464 ----- RESID 146 (E): 1.779 -0.229 0.880 0.119 0.456 ----- RESID 147 (T): 5.058 -0.308 0.924 2.804 -0.423 -0.272 RESID 148 (N): -2.409 0.108 0.579 -0.849 2.241 0.434 RESID 149 (Q): -3.160 0.631 1.485 -2.080 0.735 -0.827 RESID 150 (Y): 3.805 0.059 1.163 0.371 -0.324 -0.768 RESID 151 (D): 1.142 -0.171 -0.821 -0.588 -2.470 ----- RESID 152 (L): 4.169 -0.079 0.240 -1.065 -0.904 -0.040 RESID 153 (S): -1.568 -0.051 -1.268 1.321 0.453 -1.167 RESID 154 (D): 0.079 -0.023 0.811 1.617 -1.395 ----- RESID 155 (E): 2.726 0.132 0.815 0.140 -0.206 ----- RESID 156 (R): 1.898 0.012 -1.664 2.453 1.050 ----- RESID 157 (I): -2.452 -0.381 0.797 0.679 0.967 0.738 RESID 158 (Q): 0.781 -0.031 0.394 1.338 0.189 0.435 RESID 159 (S): -0.987 0.113 0.694 1.397 0.664 0.270 RESID 160 (W): 1.828 0.481 0.473 1.299 0.179 1.558 RESID 161 (C): -1.098 0.118 -0.530 1.349 1.029 0.019 RESID 162 (E): -2.058 -0.189 1.291 0.665 0.072 ----- RESID 163 (Q): 3.110 0.095 1.615 1.729 0.226 0.729 RESID 164 (I): -3.887 0.189 1.376 2.211 0.088 1.122 RESID 165 (L): 6.988 -0.053 2.928 1.068 -0.289 -0.174 RESID 166 (N): 1.442 -0.057 1.489 0.420 -1.118 -0.299 RESID 167 (E): -0.510 0.092 0.973 0.366 1.336 ----- RESID 168 (M): 0.944 -0.263 -1.604 0.103 0.671 0.320 RESID 169 (A): -0.650 -0.018 -0.068 -0.380 0.014 -0.700 RESID 170 (E): 0.167 0.007 -0.947 -0.595 0.235 ----- RESID 171 (H): -0.571 0.184 -1.947 -1.549 0.676 -0.018 RESID 172 (Y): 1.267 0.350 -1.289 -0.581 0.262 -0.016 DATA CS_STAT_INFO N RMS: 3.342 ppm Count: 165 Average Difference: -0.395 +/- 3.328 ppm DATA CS_STAT_INFO HA RMS: 0.463 ppm Count: 186 Average Difference: -0.019 +/- 0.464 ppm DATA CS_STAT_INFO C RMS: 1.199 ppm Count: 168 Average Difference: 0.028 +/- 1.202 ppm DATA CS_STAT_INFO CA RMS: 1.238 ppm Count: 171 Average Difference: -0.104 +/- 1.237 ppm DATA CS_STAT_INFO CB RMS: 1.307 ppm Count: 155 Average Difference: -0.145 +/- 1.303 ppm DATA CS_STAT_INFO HN RMS: 0.878 ppm Count: 123 Average Difference: 0.006 +/- 0.882 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (N): N 123.320 123.320 119.827 3.493 RESID 2 (N): HA 5.208 5.208 5.098 0.110 RESID 2 (N): C 174.590 174.590 174.487 0.103 RESID 2 (N): CA 53.000 53.000 52.814 0.186 RESID 2 (N): CB 39.970 39.970 40.260 -0.290 RESID 2 (N): H 9.428 9.428 8.693 0.735 RESID 3 (M): N 120.920 120.920 118.774 2.146 RESID 3 (M): HA 5.530 5.530 5.287 0.243 RESID 3 (M): C 174.400 174.400 174.946 -0.546 RESID 3 (M): CA 54.643 54.643 54.294 0.349 RESID 3 (M): CB 34.637 34.637 37.658 -3.021 RESID 3 (M): H 8.751 8.751 9.110 -0.359 RESID 4 (G): N 115.542 115.542 109.283 6.259 RESID 4 (G): C 170.413 170.413 172.249 -1.836 RESID 4 (G): CA 43.102 43.102 43.841 -0.739 RESID 4 (G): H 8.927 8.927 8.879 0.048 RESID 5 (L): N 131.030 131.030 128.228 2.802 RESID 5 (L): HA 6.402 6.402 5.283 1.119 RESID 5 (L): C 175.952 175.952 174.556 1.396 RESID 5 (L): CA 53.450 53.450 52.939 0.511 RESID 5 (L): CB 44.592 44.592 41.791 2.801 RESID 5 (L): H 8.928 8.928 8.678 0.250 RESID 6 (F): N 125.790 125.790 126.723 -0.933 RESID 6 (F): HA 5.740 5.740 5.823 -0.083 RESID 6 (F): C 174.300 174.300 175.951 -1.651 RESID 6 (F): CA 55.320 55.320 56.464 -1.144 RESID 6 (F): CB 41.230 41.230 41.266 -0.036 RESID 6 (F): H 9.237 9.237 9.440 -0.203 RESID 7 (Y): N 117.289 117.289 117.292 -0.003 RESID 7 (Y): HA 5.965 5.965 5.996 -0.031 RESID 7 (Y): C 171.262 171.262 173.437 -2.175 RESID 7 (Y): CA 55.400 55.400 56.211 -0.811 RESID 7 (Y): CB 41.240 41.240 41.537 -0.297 RESID 7 (Y): H 8.125 8.125 8.179 -0.054 RESID 8 (G): N 107.420 107.420 106.163 1.257 RESID 8 (G): C 172.000 172.000 172.316 -0.316 RESID 8 (G): CA 43.944 43.944 44.414 -0.470 RESID 8 (G): H 7.031 7.031 8.575 -1.544 RESID 9 (S): N 118.150 118.150 116.298 1.852 RESID 9 (S): HA 5.200 5.200 5.159 0.041 RESID 9 (S): C 175.000 175.000 174.005 0.995 RESID 9 (S): CA 57.570 57.570 57.915 -0.345 RESID 9 (S): CB 66.700 66.700 65.178 1.522 RESID 9 (S): H 9.604 9.604 8.512 1.092 RESID 10 (S): N 131.193 131.193 121.675 9.518 RESID 10 (S): HA 4.775 4.775 4.806 -0.031 RESID 10 (S): C 175.730 175.730 175.310 0.420 RESID 10 (S): CA 61.750 61.750 59.689 2.061 RESID 10 (S): CB 64.400 64.400 64.046 0.354 RESID 10 (S): H 11.636 11.636 9.532 2.104 RESID 11 (T): N 115.848 115.848 112.032 3.816 RESID 11 (T): HA 4.770 4.770 4.391 0.379 RESID 11 (T): C 173.700 173.700 174.410 -0.710 RESID 11 (T): CA 60.700 60.700 62.017 -1.317 RESID 11 (T): CB 67.430 67.430 69.761 -2.331 RESID 11 (T): H 9.550 9.550 8.407 1.143 RESID 12 (C): N 109.780 109.780 118.113 -8.333 RESID 12 (C): HA 4.070 4.070 3.929 0.141 RESID 12 (C): C 176.220 176.220 175.897 0.323 RESID 12 (C): CA 63.600 63.600 60.554 3.046 RESID 12 (C): CB 26.400 26.400 25.783 0.617 RESID 12 (C): H 7.437 7.437 7.879 -0.442 RESID 13 (Y): N 127.830 127.830 119.384 8.446 RESID 13 (Y): HA 4.103 4.103 4.185 -0.082 RESID 13 (Y): C 180.880 180.880 177.870 3.010 RESID 13 (Y): CA 65.100 65.100 61.941 3.159 RESID 13 (Y): CB 36.835 36.835 37.560 -0.725 RESID 13 (Y): H 10.886 10.886 8.032 2.854 RESID 14 (T): N 124.428 124.428 113.477 10.951 RESID 14 (T): HA 4.160 4.160 4.129 0.031 RESID 14 (T): C 177.760 177.760 176.091 1.669 RESID 14 (T): CA 67.823 67.823 66.573 1.250 RESID 14 (T): CB 68.040 68.040 68.537 -0.497 RESID 14 (T): H 11.405 11.405 8.137 3.268 RESID 15 (E): N 123.050 123.050 122.850 0.200 RESID 15 (E): HA 2.890 2.890 3.159 -0.269 RESID 15 (E): C 176.392 176.392 178.168 -1.776 RESID 15 (E): CA 59.200 59.200 59.281 -0.080 RESID 15 (E): CB 30.450 30.450 29.280 1.170 RESID 16 (M): N 120.173 120.173 118.066 2.107 RESID 16 (M): HA 4.050 4.050 4.131 -0.081 RESID 16 (M): C 179.940 179.940 178.593 1.347 RESID 16 (M): CA 59.240 59.240 59.179 0.061 RESID 16 (M): CB 32.970 32.970 32.825 0.145 RESID 16 (M): H 8.469 8.469 8.348 0.121 RESID 17 (A): N 121.930 121.930 121.716 0.214 RESID 17 (A): HA 3.836 3.836 3.852 -0.016 RESID 17 (A): C 177.900 177.900 178.749 -0.849 RESID 17 (A): CA 55.200 55.200 55.034 0.166 RESID 17 (A): CB 18.000 18.000 18.087 -0.087 RESID 17 (A): H 7.880 7.880 7.656 0.224 RESID 18 (A): N 121.477 121.477 121.453 0.024 RESID 18 (A): HA 3.737 3.737 3.799 -0.062 RESID 18 (A): C 179.380 179.380 179.532 -0.152 RESID 18 (A): CA 55.000 55.000 55.255 -0.255 RESID 18 (A): CB 18.830 18.830 17.772 1.058 RESID 18 (A): H 7.374 7.374 8.082 -0.708 RESID 19 (E): N 116.650 116.650 117.973 -1.323 RESID 19 (E): HA 3.616 3.616 3.843 -0.227 RESID 19 (E): C 178.479 178.479 179.305 -0.826 RESID 19 (E): CA 59.730 59.730 59.472 0.258 RESID 19 (E): CB 29.300 29.300 29.367 -0.067 RESID 20 (K): N 119.470 119.470 119.883 -0.413 RESID 20 (K): HA 4.050 4.050 4.016 0.034 RESID 20 (K): C 179.116 179.116 179.050 0.066 RESID 20 (K): CA 59.830 59.830 59.434 0.396 RESID 20 (K): CB 32.850 32.850 32.426 0.424 RESID 21 (I): N 121.030 121.030 120.785 0.245 RESID 21 (I): HA 3.390 3.390 3.683 -0.293 RESID 21 (I): C 177.580 177.580 178.194 -0.614 RESID 21 (I): CA 65.820 65.820 65.769 0.051 RESID 21 (I): CB 38.348 38.348 37.903 0.445 RESID 21 (I): H 8.100 8.100 8.601 -0.501 RESID 22 (R): N 119.720 119.720 119.478 0.242 RESID 22 (R): HA 3.555 3.555 3.850 -0.295 RESID 22 (R): C 177.320 177.320 178.120 -0.800 RESID 22 (R): CA 59.720 59.720 59.721 -0.001 RESID 22 (R): CB 28.932 28.932 29.721 -0.789 RESID 23 (D): N 118.730 118.730 119.357 -0.627 RESID 23 (D): HA 4.363 4.363 4.410 -0.047 RESID 23 (D): C 178.330 178.330 178.795 -0.465 RESID 23 (D): CA 56.950 56.950 57.368 -0.418 RESID 23 (D): CB 40.240 40.240 40.854 -0.614 RESID 24 (I): N 121.090 121.090 119.440 1.650 RESID 24 (I): HA 3.796 3.796 3.792 0.004 RESID 24 (I): C 178.250 178.250 177.915 0.335 RESID 24 (I): CA 64.150 64.150 64.765 -0.615 RESID 24 (I): CB 38.480 38.480 38.299 0.181 RESID 24 (I): H 7.910 7.910 8.215 -0.305 RESID 25 (I): N 121.406 121.406 117.352 4.054 RESID 25 (I): HA 3.646 3.646 3.865 -0.219 RESID 25 (I): C 176.800 176.800 176.756 0.044 RESID 25 (I): CA 65.700 65.700 63.050 2.650 RESID 25 (I): CB 38.190 38.190 38.923 -0.733 RESID 25 (I): H 8.476 8.476 8.068 0.408 RESID 26 (G): N 108.900 108.900 105.149 3.751 RESID 26 (G): C 173.710 173.710 172.266 1.444 RESID 26 (G): CA 44.330 44.330 44.644 -0.314 RESID 26 (G): H 8.016 8.016 7.781 0.235 RESID 27 (P): HA 4.338 4.338 4.710 -0.372 RESID 27 (P): C 177.200 177.200 177.180 0.020 RESID 27 (P): CA 64.686 64.686 63.511 1.175 RESID 27 (P): CB 32.200 32.200 32.026 0.174 RESID 28 (E): N 116.295 116.295 118.257 -1.962 RESID 28 (E): HA 4.270 4.270 4.186 0.084 RESID 28 (E): C 176.980 176.980 177.166 -0.186 RESID 28 (E): CA 57.740 57.740 58.497 -0.757 RESID 28 (E): CB 28.670 28.670 29.532 -0.862 RESID 29 (L): N 120.250 120.250 111.904 8.346 RESID 29 (L): HA 4.636 4.636 4.656 -0.020 RESID 29 (L): C 175.770 175.770 175.685 0.085 RESID 29 (L): CA 55.800 55.800 55.321 0.479 RESID 29 (L): CB 45.100 45.100 43.876 1.224 RESID 29 (L): H 7.940 7.940 7.546 0.394 RESID 30 (V): N 118.693 118.693 121.633 -2.940 RESID 30 (V): HA 4.648 4.648 4.831 -0.183 RESID 30 (V): C 174.347 174.347 175.845 -1.498 RESID 30 (V): CA 60.868 60.868 62.381 -1.513 RESID 30 (V): CB 34.580 34.580 32.812 1.768 RESID 30 (V): H 7.434 7.434 8.006 -0.572 RESID 31 (T): N 123.800 123.800 122.446 1.354 RESID 31 (T): HA 4.362 4.362 4.546 -0.184 RESID 31 (T): C 172.964 172.964 173.193 -0.229 RESID 31 (T): CA 61.720 61.720 60.770 0.950 RESID 31 (T): CB 70.485 70.485 70.792 -0.307 RESID 31 (T): H 7.844 7.844 8.271 -0.427 RESID 32 (L): N 127.800 127.800 127.231 0.569 RESID 32 (L): HA 4.684 4.684 4.511 0.173 RESID 32 (L): C 176.600 176.600 176.550 0.050 RESID 32 (L): CA 55.155 55.155 55.130 0.025 RESID 32 (L): CB 43.850 43.850 42.648 1.202 RESID 32 (L): H 8.660 8.660 8.576 0.084 RESID 33 (H): N 119.670 119.670 119.822 -0.152 RESID 33 (H): HA 4.400 4.400 4.607 -0.207 RESID 33 (H): C 171.667 171.667 173.201 -1.534 RESID 33 (H): CA 55.200 55.200 54.951 0.249 RESID 33 (H): CB 32.200 32.200 31.434 0.766 RESID 33 (H): H 9.060 9.060 8.592 0.468 RESID 34 (N): N 124.068 124.068 123.775 0.293 RESID 34 (N): HA 3.434 3.434 4.059 -0.625 RESID 34 (N): C 178.000 178.000 175.385 2.615 RESID 34 (N): CA 51.429 51.429 53.083 -1.654 RESID 34 (N): CB 38.560 38.560 39.208 -0.648 RESID 34 (N): H 8.780 8.780 8.630 0.150 RESID 35 (L): N 129.040 129.040 125.926 3.114 RESID 35 (L): HA 4.315 4.315 4.326 -0.011 RESID 35 (L): C 177.700 177.700 177.626 0.074 RESID 35 (L): CA 56.480 56.480 55.947 0.533 RESID 35 (L): CB 42.300 42.300 41.462 0.838 RESID 35 (L): H 8.821 8.821 8.281 0.540 RESID 36 (K): N 121.043 121.043 117.654 3.389 RESID 36 (K): HA 3.880 3.880 4.058 -0.178 RESID 36 (K): C 176.230 176.230 177.347 -1.117 RESID 36 (K): CA 59.420 59.420 58.530 0.890 RESID 36 (K): CB 33.270 33.270 32.394 0.876 RESID 37 (D): N 114.965 114.965 119.280 -4.315 RESID 37 (D): HA 4.777 4.777 4.716 0.061 RESID 37 (D): C 175.440 175.440 176.146 -0.706 RESID 37 (D): CA 54.711 54.711 55.386 -0.675 RESID 37 (D): CB 44.700 44.700 42.828 1.872 RESID 38 (D): N 121.650 121.650 117.624 4.026 RESID 38 (D): HA 4.870 4.870 4.973 -0.103 RESID 38 (D): C 174.852 174.852 174.843 0.009 RESID 38 (D): CA 53.080 53.080 52.944 0.136 RESID 38 (D): CB 42.110 42.110 44.469 -2.359 RESID 39 (S): N 115.207 115.207 115.055 0.152 RESID 39 (S): HA 4.585 4.585 4.777 -0.192 RESID 39 (S): C 175.040 175.040 173.911 1.129 RESID 39 (S): CA 54.960 54.960 56.385 -1.425 RESID 39 (S): CB 64.720 64.720 63.600 1.120 RESID 39 (S): H 8.351 8.351 8.448 -0.097 RESID 40 (P): HA 4.005 4.005 4.371 -0.366 RESID 40 (P): C 176.730 176.730 177.817 -1.087 RESID 40 (P): CA 63.900 63.900 64.142 -0.242 RESID 40 (P): CB 31.400 31.400 31.945 -0.545 RESID 41 (K): N 121.150 121.150 119.770 1.380 RESID 41 (K): HA 3.912 3.912 3.993 -0.081 RESID 41 (K): C 179.600 179.600 178.435 1.165 RESID 41 (K): CA 58.200 58.200 59.536 -1.336 RESID 41 (K): CB 32.000 32.000 31.626 0.374 RESID 42 (L): N 118.103 118.103 115.988 2.115 RESID 42 (L): HA 4.037 4.037 4.145 -0.108 RESID 42 (L): C 178.760 178.760 178.722 0.038 RESID 42 (L): CA 57.180 57.180 57.275 -0.095 RESID 42 (L): CB 41.973 41.973 40.456 1.517 RESID 42 (L): H 7.600 7.600 7.747 -0.147 RESID 43 (M): N 118.917 118.917 117.233 1.684 RESID 43 (M): HA 3.750 3.750 4.426 -0.676 RESID 43 (M): C 177.680 177.680 177.012 0.668 RESID 43 (M): CA 59.730 59.730 58.024 1.706 RESID 43 (M): CB 32.700 32.700 31.793 0.907 RESID 43 (M): H 8.202 8.202 8.021 0.181 RESID 44 (E): N 110.924 110.924 118.104 -7.180 RESID 44 (E): HA 3.740 3.740 4.297 -0.557 RESID 44 (E): C 178.130 178.130 178.860 -0.730 RESID 44 (E): CA 59.400 59.400 58.246 1.154 RESID 44 (E): CB 29.550 29.550 29.922 -0.372 RESID 45 (Q): N 115.756 115.756 118.702 -2.946 RESID 45 (Q): HA 4.183 4.183 4.008 0.175 RESID 45 (Q): C 175.414 175.414 177.164 -1.750 RESID 45 (Q): CA 56.180 56.180 57.615 -1.435 RESID 45 (Q): CB 28.600 28.600 29.036 -0.436 RESID 45 (Q): H 7.516 7.516 7.449 0.067 RESID 46 (Y): N 117.860 117.860 118.697 -0.837 RESID 46 (Y): HA 4.663 4.663 4.350 0.313 RESID 46 (Y): C 175.500 175.500 177.209 -1.709 RESID 46 (Y): CA 58.486 58.486 59.415 -0.929 RESID 46 (Y): CB 41.470 41.470 38.174 3.296 RESID 46 (Y): H 6.996 6.996 7.124 -0.128 RESID 47 (D): N 121.683 121.683 121.502 0.181 RESID 47 (D): HA 4.700 4.700 4.624 0.076 RESID 47 (D): C 175.610 175.610 175.222 0.388 RESID 47 (D): CA 56.700 56.700 57.329 -0.629 RESID 47 (D): CB 43.000 43.000 41.972 1.028 RESID 48 (V): N 118.628 118.628 116.311 2.317 RESID 48 (V): HA 5.034 5.034 4.790 0.244 RESID 48 (V): C 174.190 174.190 174.006 0.184 RESID 48 (V): CA 60.190 60.190 61.421 -1.231 RESID 48 (V): CB 36.100 36.100 36.007 0.093 RESID 48 (V): H 7.628 7.628 7.374 0.254 RESID 49 (L): N 128.190 128.190 123.706 4.484 RESID 49 (L): HA 5.603 5.603 5.449 0.154 RESID 49 (L): C 174.880 174.880 175.566 -0.686 RESID 49 (L): CA 52.240 52.240 53.543 -1.303 RESID 49 (L): CB 45.340 45.340 46.154 -0.814 RESID 49 (L): H 9.407 9.407 9.094 0.313 RESID 50 (I): N 124.550 124.550 120.884 3.666 RESID 50 (I): HA 5.700 5.700 5.074 0.626 RESID 50 (I): C 175.300 175.300 174.639 0.661 RESID 50 (I): CA 59.864 59.864 60.914 -1.050 RESID 50 (I): CB 40.250 40.250 40.803 -0.553 RESID 50 (I): H 9.238 9.238 9.214 0.024 RESID 51 (L): N 127.460 127.460 128.336 -0.876 RESID 51 (L): HA 6.185 6.185 5.932 0.253 RESID 51 (L): C 174.544 174.544 176.081 -1.537 RESID 51 (L): CA 52.820 52.820 53.353 -0.533 RESID 51 (L): CB 43.637 43.637 46.305 -2.668 RESID 51 (L): H 9.228 9.228 9.125 0.103 RESID 52 (G): N 107.760 107.760 109.634 -1.874 RESID 52 (G): C 174.710 174.710 172.064 2.646 RESID 52 (G): CA 43.870 43.870 44.528 -0.658 RESID 52 (G): H 8.860 8.860 8.594 0.266 RESID 53 (I): N 123.890 123.890 116.473 7.417 RESID 53 (I): HA 5.270 5.270 4.904 0.366 RESID 53 (I): C 172.630 172.630 173.114 -0.484 RESID 53 (I): CA 56.680 56.680 56.884 -0.204 RESID 53 (I): CB 44.160 44.160 40.777 3.383 RESID 53 (I): H 8.458 8.458 7.872 0.586 RESID 54 (P): HA 5.388 5.388 4.676 0.712 RESID 54 (P): C 175.000 175.000 176.111 -1.111 RESID 54 (P): CA 61.600 61.600 61.905 -0.305 RESID 54 (P): CB 32.300 32.300 32.602 -0.302 RESID 55 (T): N 112.754 112.754 119.573 -6.819 RESID 55 (T): HA 4.452 4.452 4.630 -0.178 RESID 55 (T): C 172.480 172.480 174.369 -1.889 RESID 55 (T): CA 62.350 62.350 63.913 -1.563 RESID 55 (T): CB 70.230 70.230 69.442 0.788 RESID 55 (T): H 6.523 6.523 8.180 -1.657 RESID 56 (W): N 130.044 130.044 127.903 2.141 RESID 56 (W): HA 2.715 2.715 4.573 -1.858 RESID 56 (W): C 172.890 172.890 175.516 -2.626 RESID 56 (W): CA 56.650 56.650 56.660 -0.009 RESID 56 (W): CB 33.000 33.000 31.395 1.605 RESID 56 (W): H 8.450 8.450 8.853 -0.403 RESID 57 (D): N 115.275 115.275 121.557 -6.282 RESID 57 (D): HA 4.352 4.352 3.757 0.595 RESID 57 (D): C 173.660 173.660 174.965 -1.305 RESID 57 (D): CA 56.230 56.230 55.017 1.213 RESID 57 (D): CB 40.170 40.170 39.745 0.425 RESID 58 (F): N 112.840 112.840 117.602 -4.762 RESID 58 (F): HA 3.324 3.324 3.449 -0.125 RESID 58 (F): C 175.730 175.730 176.256 -0.526 RESID 58 (F): CA 58.823 58.823 57.533 1.290 RESID 58 (F): CB 34.754 34.754 36.816 -2.062 RESID 58 (F): H 7.640 7.640 7.689 -0.049 RESID 59 (G): N 104.940 104.940 106.116 -1.176 RESID 59 (G): C 173.750 173.750 173.687 0.063 RESID 59 (G): CA 46.290 46.290 45.154 1.135 RESID 59 (G): H 8.024 8.024 8.545 -0.521 RESID 60 (E): N 120.045 120.045 119.062 0.983 RESID 60 (E): HA 4.413 4.413 4.515 -0.102 RESID 60 (E): C 176.050 176.050 175.397 0.653 RESID 60 (E): CA 54.620 54.620 54.566 0.054 RESID 60 (E): CB 30.610 30.610 31.832 -1.222 RESID 61 (I): N 120.790 120.790 121.942 -1.152 RESID 61 (I): HA 3.467 3.467 4.289 -0.822 RESID 61 (I): C 175.130 175.130 176.146 -1.016 RESID 61 (I): CA 61.547 61.547 60.583 0.965 RESID 61 (I): CB 38.850 38.850 39.180 -0.330 RESID 61 (I): H 8.200 8.200 8.315 -0.115 RESID 62 (Q): N 124.520 124.520 124.095 0.425 RESID 62 (Q): HA 3.956 3.956 4.072 -0.116 RESID 62 (Q): C 177.160 177.160 177.274 -0.114 RESID 62 (Q): CA 57.610 57.610 56.228 1.382 RESID 62 (Q): CB 27.650 27.650 30.155 -2.505 RESID 62 (Q): H 5.667 5.667 8.888 -3.221 RESID 63 (E): N 124.570 124.570 126.706 -2.136 RESID 63 (E): HA 3.986 3.986 4.133 -0.147 RESID 63 (E): C 177.300 177.300 177.367 -0.067 RESID 63 (E): CA 60.720 60.720 59.068 1.652 RESID 63 (E): CB 30.120 30.120 29.201 0.919 RESID 64 (D): N 119.060 119.060 119.132 -0.072 RESID 64 (D): HA 4.620 4.620 4.415 0.205 RESID 64 (D): C 179.180 179.180 177.319 1.861 RESID 64 (D): CA 57.950 57.950 56.076 1.874 RESID 64 (D): CB 40.950 40.950 39.804 1.146 RESID 65 (W): N 121.070 121.070 121.747 -0.677 RESID 65 (W): HA 4.340 4.340 4.553 -0.213 RESID 65 (W): C 178.970 178.970 178.753 0.217 RESID 65 (W): CA 60.820 60.820 60.150 0.670 RESID 65 (W): CB 30.400 30.400 30.334 0.066 RESID 65 (W): H 7.350 7.350 7.725 -0.375 RESID 66 (E): N 120.900 120.900 118.735 2.165 RESID 66 (E): HA 3.840 3.840 3.888 -0.048 RESID 66 (E): C 178.750 178.750 179.137 -0.387 RESID 66 (E): CA 60.000 60.000 59.474 0.526 RESID 66 (E): CB 28.860 28.860 29.272 -0.412 RESID 67 (A): N 119.130 119.130 119.908 -0.778 RESID 67 (A): HA 4.253 4.253 4.242 0.011 RESID 67 (A): C 179.410 179.410 179.128 0.282 RESID 67 (A): CA 54.580 54.580 54.755 -0.175 RESID 67 (A): CB 18.810 18.810 18.833 -0.023 RESID 67 (A): H 7.640 7.640 8.032 -0.392 RESID 68 (V): N 106.845 106.845 111.571 -4.726 RESID 68 (V): HA 4.810 4.810 4.320 0.490 RESID 68 (V): C 176.750 176.750 177.132 -0.382 RESID 68 (V): CA 59.610 59.610 62.785 -3.175 RESID 68 (V): CB 32.620 32.620 32.928 -0.308 RESID 68 (V): H 7.219 7.219 7.448 -0.229 RESID 69 (W): N 127.630 127.630 124.181 3.449 RESID 69 (W): HA 4.238 4.238 4.292 -0.054 RESID 69 (W): C 178.670 178.670 177.117 1.553 RESID 69 (W): CA 61.220 61.220 62.677 -1.457 RESID 69 (W): CB 31.630 31.630 29.857 1.773 RESID 69 (W): H 7.832 7.832 8.655 -0.823 RESID 70 (D): N 114.544 114.544 118.343 -3.799 RESID 70 (D): HA 4.522 4.522 4.468 0.054 RESID 70 (D): C 178.670 178.670 179.000 -0.330 RESID 70 (D): CA 56.000 56.000 57.301 -1.301 RESID 70 (D): CB 39.850 39.850 40.976 -1.126 RESID 71 (Q): N 120.040 120.040 119.524 0.516 RESID 71 (Q): HA 4.184 4.184 4.127 0.057 RESID 71 (Q): C 178.910 178.910 178.799 0.111 RESID 71 (Q): CA 57.610 57.610 58.379 -0.769 RESID 71 (Q): CB 29.100 29.100 28.845 0.255 RESID 71 (Q): H 7.995 7.995 7.670 0.325 RESID 72 (L): N 117.400 117.400 119.097 -1.697 RESID 72 (L): HA 3.813 3.813 4.000 -0.187 RESID 72 (L): C 178.650 178.650 178.336 0.314 RESID 72 (L): CA 57.200 57.200 57.334 -0.134 RESID 72 (L): CB 41.410 41.410 41.209 0.201 RESID 72 (L): H 7.450 7.450 8.016 -0.566 RESID 73 (D): N 115.750 115.750 118.412 -2.662 RESID 73 (D): HA 4.168 4.168 4.409 -0.241 RESID 73 (D): C 177.560 177.560 177.598 -0.038 RESID 73 (D): CA 57.400 57.400 56.620 0.780 RESID 73 (D): CB 40.100 40.100 41.147 -1.047 RESID 74 (D): N 117.223 117.223 119.914 -2.691 RESID 74 (D): HA 4.703 4.703 4.584 0.119 RESID 74 (D): C 176.388 176.388 177.028 -0.640 RESID 74 (D): CA 54.500 54.500 55.125 -0.625 RESID 74 (D): CB 41.700 41.700 41.580 0.120 RESID 75 (L): N 118.316 118.316 119.433 -1.117 RESID 75 (L): HA 4.285 4.285 4.390 -0.105 RESID 75 (L): C 176.820 176.820 175.822 0.998 RESID 75 (L): CA 54.400 54.400 54.367 0.033 RESID 75 (L): CB 43.280 43.280 42.512 0.768 RESID 75 (L): H 6.960 6.960 7.300 -0.340 RESID 76 (N): N 123.045 123.045 118.173 4.872 RESID 76 (N): HA 4.890 4.890 4.771 0.119 RESID 76 (N): C 174.950 174.950 174.820 0.130 RESID 76 (N): CA 52.050 52.050 52.675 -0.625 RESID 76 (N): CB 37.500 37.500 38.459 -0.959 RESID 76 (N): H 9.890 9.890 8.825 1.065 RESID 77 (L): N 123.494 123.494 123.300 0.194 RESID 77 (L): HA 4.370 4.370 4.533 -0.163 RESID 77 (L): C 175.040 175.040 176.392 -1.352 RESID 77 (L): CA 52.250 52.250 53.881 -1.631 RESID 77 (L): CB 42.900 42.900 42.338 0.562 RESID 77 (L): H 8.730 8.730 8.021 0.709 RESID 78 (E): N 120.870 120.870 121.686 -0.816 RESID 78 (E): HA 3.900 3.900 4.367 -0.467 RESID 78 (E): C 178.660 178.660 177.783 0.877 RESID 78 (E): CA 58.760 58.760 57.690 1.070 RESID 78 (E): CB 29.400 29.400 29.201 0.199 RESID 79 (G): N 113.240 113.240 113.692 -0.452 RESID 79 (G): C 174.460 174.460 174.561 -0.101 RESID 79 (G): CA 45.430 45.430 45.209 0.221 RESID 79 (G): H 8.474 8.474 8.939 -0.465 RESID 80 (K): N 120.295 120.295 121.198 -0.903 RESID 80 (K): HA 4.358 4.358 4.511 -0.153 RESID 80 (K): C 175.360 175.360 176.043 -0.683 RESID 80 (K): CA 56.970 56.970 56.680 0.290 RESID 80 (K): CB 33.200 33.200 33.594 -0.394 RESID 81 (I): N 122.400 122.400 121.978 0.422 RESID 81 (I): HA 4.793 4.793 4.671 0.122 RESID 81 (I): C 174.760 174.760 175.469 -0.709 RESID 81 (I): CA 59.830 59.830 61.272 -1.442 RESID 81 (I): CB 38.700 38.700 38.994 -0.294 RESID 81 (I): H 7.400 7.400 7.820 -0.420 RESID 82 (V): N 127.840 127.840 125.517 2.323 RESID 82 (V): HA 5.262 5.262 5.066 0.196 RESID 82 (V): C 172.724 172.724 174.416 -1.692 RESID 82 (V): CA 60.410 60.410 60.251 0.159 RESID 82 (V): CB 35.400 35.400 35.075 0.325 RESID 82 (V): H 8.790 8.790 8.726 0.064 RESID 83 (A): N 131.347 131.347 130.379 0.968 RESID 83 (A): HA 5.382 5.382 5.293 0.089 RESID 83 (A): C 175.750 175.750 176.423 -0.673 RESID 83 (A): CA 49.870 49.870 50.178 -0.308 RESID 83 (A): CB 23.450 23.450 21.115 2.335 RESID 83 (A): H 9.300 9.300 8.894 0.406 RESID 84 (L): N 124.200 124.200 126.501 -2.301 RESID 84 (L): HA 5.520 5.520 5.750 -0.230 RESID 84 (L): C 175.760 175.760 176.868 -1.108 RESID 84 (L): CA 53.500 53.500 53.800 -0.300 RESID 84 (L): CB 44.900 44.900 43.474 1.426 RESID 84 (L): H 10.287 10.287 9.051 1.236 RESID 85 (Y): N 115.912 115.912 118.997 -3.085 RESID 85 (Y): HA 4.960 4.960 5.334 -0.374 RESID 85 (Y): C 172.372 172.372 173.664 -1.292 RESID 85 (Y): CA 56.100 56.100 55.265 0.835 RESID 85 (Y): CB 43.030 43.030 41.430 1.600 RESID 85 (Y): H 9.257 9.257 8.618 0.639 RESID 86 (G): N 107.800 107.800 105.894 1.906 RESID 86 (G): C 170.330 170.330 171.540 -1.210 RESID 86 (G): CA 44.370 44.370 44.856 -0.486 RESID 86 (G): H 9.027 9.027 8.630 0.397 RESID 87 (L): N 123.458 123.458 118.775 4.683 RESID 87 (L): HA 5.465 5.465 5.203 0.262 RESID 87 (L): C 178.100 178.100 176.064 2.036 RESID 87 (L): CA 53.590 53.590 52.887 0.703 RESID 87 (L): CB 45.340 45.340 44.712 0.629 RESID 87 (L): H 6.580 6.580 7.884 -1.304 RESID 88 (G): N 108.966 108.966 108.192 0.774 RESID 88 (G): C 172.820 172.820 171.616 1.204 RESID 88 (G): CA 46.660 46.660 44.111 2.549 RESID 88 (G): H 8.070 8.070 8.534 -0.464 RESID 89 (D): N 121.150 121.150 116.415 4.735 RESID 89 (D): HA 5.246 5.246 5.111 0.135 RESID 89 (D): C 176.220 176.220 176.197 0.023 RESID 89 (D): CA 52.470 52.470 53.255 -0.785 RESID 89 (D): CB 42.480 42.480 44.100 -1.620 RESID 90 (Q): N 123.970 123.970 123.156 0.814 RESID 90 (Q): HA 3.488 3.488 4.390 -0.902 RESID 90 (Q): C 173.646 173.646 176.500 -2.854 RESID 90 (Q): CA 58.310 58.310 57.682 0.628 RESID 90 (Q): CB 28.210 28.210 28.916 -0.706 RESID 90 (Q): H 8.623 8.623 8.914 -0.291 RESID 91 (L): N 118.017 118.017 120.306 -2.289 RESID 91 (L): HA 4.375 4.375 4.101 0.274 RESID 91 (L): C 180.160 180.160 178.539 1.621 RESID 91 (L): CA 56.060 56.060 56.508 -0.448 RESID 91 (L): CB 41.550 41.550 41.983 -0.434 RESID 91 (L): H 7.046 7.046 8.873 -1.827 RESID 92 (G): N 110.028 110.028 104.107 5.921 RESID 92 (G): C 174.912 174.912 174.552 0.360 RESID 92 (G): CA 46.180 46.180 45.049 1.131 RESID 92 (G): H 9.238 9.238 8.699 0.539 RESID 93 (Y): N 115.910 115.910 119.246 -3.336 RESID 93 (Y): HA 5.009 5.009 5.382 -0.373 RESID 93 (Y): C 176.850 176.850 176.862 -0.012 RESID 93 (Y): CA 56.730 56.730 56.415 0.315 RESID 93 (Y): CB 38.130 38.130 38.988 -0.858 RESID 93 (Y): H 6.962 6.962 7.749 -0.787 RESID 94 (G): N 111.630 111.630 110.336 1.294 RESID 94 (G): C 177.777 177.777 175.814 1.963 RESID 94 (G): CA 50.030 50.030 47.332 2.698 RESID 94 (G): H 7.835 7.835 8.160 -0.325 RESID 95 (E): N 122.450 122.450 120.221 2.229 RESID 95 (E): HA 3.918 3.918 3.931 -0.013 RESID 95 (E): C 175.300 175.300 176.732 -1.432 RESID 95 (E): CA 58.100 58.100 58.275 -0.175 RESID 95 (E): CB 27.511 27.511 28.173 -0.662 RESID 96 (W): N 118.790 118.790 117.520 1.270 RESID 96 (W): HA 5.444 5.444 4.936 0.508 RESID 96 (W): C 179.280 179.280 175.924 3.356 RESID 96 (W): CA 57.015 57.015 55.886 1.129 RESID 96 (W): CB 30.020 30.020 29.904 0.116 RESID 96 (W): H 8.070 8.070 8.198 -0.128 RESID 97 (F): N 128.067 128.067 123.712 4.355 RESID 97 (F): HA 5.305 5.305 4.323 0.982 RESID 97 (F): C 173.227 173.227 175.978 -2.751 RESID 97 (F): CA 56.720 56.720 59.641 -2.921 RESID 97 (F): CB 39.940 39.940 39.533 0.407 RESID 97 (F): H 7.165 7.165 8.285 -1.120 RESID 98 (L): N 114.306 114.306 124.346 -10.040 RESID 98 (L): HA 3.490 3.490 3.674 -0.184 RESID 98 (L): C 179.365 179.365 177.547 1.818 RESID 98 (L): CA 55.460 55.460 55.735 -0.275 RESID 98 (L): CB 38.230 38.230 38.909 -0.679 RESID 98 (L): H 7.453 7.453 8.646 -1.193 RESID 99 (D): N 122.354 122.354 120.541 1.813 RESID 99 (D): HA 3.933 3.933 4.319 -0.386 RESID 99 (D): C 178.800 178.800 177.157 1.643 RESID 99 (D): CA 59.180 59.180 57.857 1.323 RESID 99 (D): CB 40.430 40.430 41.435 -1.005 RESID 100 (A): N 118.568 118.568 121.829 -3.261 RESID 100 (A): HA 3.840 3.840 4.082 -0.242 RESID 100 (A): C 178.500 178.500 179.301 -0.801 RESID 100 (A): CA 54.916 54.916 54.981 -0.065 RESID 100 (A): CB 19.660 19.660 18.374 1.286 RESID 100 (A): H 8.682 8.682 7.741 0.941 RESID 101 (L): N 118.815 118.815 120.787 -1.972 RESID 101 (L): HA 3.680 3.680 3.982 -0.302 RESID 101 (L): C 178.930 178.930 178.801 0.129 RESID 101 (L): CA 57.700 57.700 57.779 -0.079 RESID 101 (L): CB 42.400 42.400 41.565 0.836 RESID 101 (L): H 6.637 6.637 7.548 -0.911 RESID 102 (G): N 103.700 103.700 106.464 -2.764 RESID 102 (G): C 175.530 175.530 176.135 -0.605 RESID 102 (G): CA 48.000 48.000 47.292 0.708 RESID 102 (G): H 7.330 7.330 8.099 -0.769 RESID 103 (M): N 120.330 120.330 121.717 -1.387 RESID 103 (M): HA 4.254 4.254 4.230 0.024 RESID 103 (M): C 179.688 179.688 178.627 1.061 RESID 103 (M): CA 59.615 59.615 59.651 -0.036 RESID 103 (M): CB 33.290 33.290 32.608 0.682 RESID 103 (M): H 8.407 8.407 8.137 0.270 RESID 104 (L): N 123.450 123.450 119.757 3.693 RESID 104 (L): HA 4.196 4.196 3.681 0.515 RESID 104 (L): C 177.620 177.620 178.766 -1.146 RESID 104 (L): CA 57.970 57.970 57.930 0.040 RESID 104 (L): CB 41.300 41.300 41.279 0.021 RESID 104 (L): H 8.330 8.330 8.579 -0.249 RESID 105 (H): N 119.040 119.040 119.273 -0.233 RESID 105 (H): HA 3.877 3.877 4.063 -0.186 RESID 105 (H): C 177.100 177.100 177.006 0.094 RESID 105 (H): CA 60.970 60.970 60.835 0.135 RESID 105 (H): CB 28.593 28.593 29.846 -1.253 RESID 105 (H): H 8.050 8.050 8.468 -0.418 RESID 106 (D): N 119.950 119.950 119.124 0.826 RESID 106 (D): HA 4.330 4.330 4.376 -0.046 RESID 106 (D): C 179.300 179.300 178.425 0.875 RESID 106 (D): CA 57.810 57.810 57.298 0.512 RESID 106 (D): CB 40.400 40.400 41.145 -0.745 RESID 107 (K): N 122.060 122.060 119.994 2.066 RESID 107 (K): HA 4.133 4.133 4.052 0.081 RESID 107 (K): C 178.100 178.100 179.437 -1.337 RESID 107 (K): CA 58.200 58.200 58.695 -0.495 RESID 107 (K): CB 32.360 32.360 32.148 0.212 RESID 108 (L): N 115.610 115.610 117.916 -2.306 RESID 108 (L): HA 4.068 4.068 4.130 -0.062 RESID 108 (L): C 178.866 178.866 178.261 0.605 RESID 108 (L): CA 55.954 55.954 56.822 -0.868 RESID 108 (L): CB 42.160 42.160 41.560 0.600 RESID 108 (L): H 7.828 7.828 8.422 -0.594 RESID 109 (S): N 116.362 116.362 115.222 1.140 RESID 109 (S): HA 4.299 4.299 4.306 -0.007 RESID 109 (S): C 175.660 175.660 176.831 -1.171 RESID 109 (S): CA 62.350 62.350 61.349 1.001 RESID 109 (S): CB 62.815 62.815 63.088 -0.273 RESID 109 (S): H 8.278 8.278 8.619 -0.341 RESID 110 (T): N 110.230 110.230 116.272 -6.042 RESID 110 (T): HA 4.615 4.615 4.255 0.360 RESID 110 (T): C 175.990 175.990 175.482 0.508 RESID 110 (T): CA 62.090 62.090 64.530 -2.440 RESID 110 (T): CB 68.800 68.800 68.782 0.018 RESID 110 (T): H 7.211 7.211 7.833 -0.622 RESID 111 (K): N 119.900 119.900 119.598 0.302 RESID 111 (K): HA 4.512 4.512 4.376 0.136 RESID 111 (K): C 176.916 176.916 176.437 0.479 RESID 111 (K): CA 55.654 55.654 55.312 0.342 RESID 111 (K): CB 30.843 30.843 32.221 -1.378 RESID 112 (G): N 107.910 107.910 108.027 -0.117 RESID 112 (G): C 176.250 176.250 174.089 2.161 RESID 112 (G): CA 47.040 47.040 45.597 1.443 RESID 112 (G): H 8.366 8.366 7.643 0.723 RESID 113 (V): N 113.530 113.530 114.863 -1.333 RESID 113 (V): HA 4.474 4.474 4.486 -0.012 RESID 113 (V): C 174.630 174.630 174.745 -0.115 RESID 113 (V): CA 59.450 59.450 60.862 -1.412 RESID 113 (V): CB 32.550 32.550 32.824 -0.274 RESID 113 (V): H 6.903 6.903 6.991 -0.088 RESID 114 (K): N 123.020 123.020 119.419 3.601 RESID 114 (K): HA 4.505 4.505 4.502 0.003 RESID 114 (K): C 175.000 175.000 174.308 0.692 RESID 114 (K): CA 54.200 54.200 53.972 0.228 RESID 114 (K): CB 33.340 33.340 35.122 -1.782 RESID 115 (F): N 123.290 123.290 119.081 4.209 RESID 115 (F): HA 5.713 5.713 5.698 0.015 RESID 115 (F): C 177.605 177.605 176.365 1.240 RESID 115 (F): CA 58.610 58.610 56.956 1.654 RESID 115 (F): CB 41.000 41.000 41.981 -0.981 RESID 115 (F): H 8.494 8.494 8.496 -0.002 RESID 116 (V): N 115.790 115.790 115.252 0.538 RESID 116 (V): HA 4.492 4.492 4.386 0.106 RESID 116 (V): C 175.414 175.414 176.015 -0.601 RESID 116 (V): CA 58.986 58.986 59.686 -0.700 RESID 116 (V): CB 34.100 34.100 34.444 -0.344 RESID 116 (V): H 8.889 8.889 8.419 0.470 RESID 117 (G): N 108.300 108.300 107.258 1.042 RESID 117 (G): C 176.180 176.180 174.759 1.421 RESID 117 (G): CA 47.800 47.800 45.562 2.238 RESID 117 (G): H 9.810 9.810 8.600 1.210 RESID 118 (Y): N 120.050 120.050 119.577 0.473 RESID 118 (Y): HA 4.954 4.954 4.799 0.155 RESID 118 (Y): C 177.450 177.450 176.071 1.379 RESID 118 (Y): CA 56.240 56.240 57.524 -1.284 RESID 118 (Y): CB 36.110 36.110 39.051 -2.941 RESID 118 (Y): H 8.592 8.592 7.464 1.128 RESID 119 (W): N 125.500 125.500 122.052 3.448 RESID 119 (W): HA 6.028 6.028 5.150 0.878 RESID 119 (W): C 173.090 173.090 174.270 -1.180 RESID 119 (W): CA 53.900 53.900 54.390 -0.490 RESID 119 (W): CB 36.250 36.250 32.927 3.323 RESID 119 (W): H 7.926 7.926 8.229 -0.303 RESID 120 (P): HA 4.810 4.810 4.741 0.069 RESID 120 (P): CA 63.680 63.680 62.902 0.778 RESID 120 (P): CB 32.250 32.250 32.234 0.016 RESID 121 (T): N 109.114 109.114 112.448 -3.334 RESID 121 (T): HA 4.142 4.142 3.433 0.709 RESID 121 (T): C 176.300 176.300 175.107 1.193 RESID 121 (T): CA 61.230 61.230 62.478 -1.248 RESID 121 (T): CB 69.890 69.890 68.424 1.466 RESID 121 (T): H 7.356 7.356 8.330 -0.974 RESID 122 (E): N 123.980 123.980 121.367 2.613 RESID 122 (E): HA 4.238 4.238 4.014 0.224 RESID 122 (E): C 177.830 177.830 178.030 -0.200 RESID 122 (E): CA 58.230 58.230 57.717 0.513 RESID 122 (E): CB 29.770 29.770 29.876 -0.106 RESID 123 (G): N 114.570 114.570 112.921 1.649 RESID 123 (G): C 173.700 173.700 173.585 0.115 RESID 123 (G): CA 45.400 45.400 45.246 0.154 RESID 123 (G): H 9.181 9.181 8.956 0.225 RESID 124 (Y): N 118.923 118.923 120.576 -1.653 RESID 124 (Y): HA 5.310 5.310 4.633 0.677 RESID 124 (Y): C 175.680 175.680 175.367 0.313 RESID 124 (Y): CA 56.470 56.470 58.908 -2.438 RESID 124 (Y): CB 41.000 41.000 40.218 0.782 RESID 124 (Y): H 7.877 7.877 7.707 0.170 RESID 125 (E): N 124.890 124.890 121.212 3.678 RESID 125 (E): HA 4.700 4.700 4.610 0.090 RESID 125 (E): C 172.880 172.880 175.164 -2.284 RESID 125 (E): CA 55.430 55.430 55.868 -0.438 RESID 125 (E): CB 31.420 31.420 32.033 -0.613 RESID 126 (F): N 119.166 119.166 120.491 -1.325 RESID 126 (F): HA 4.809 4.809 4.361 0.448 RESID 126 (F): C 173.750 173.750 174.498 -0.748 RESID 126 (F): CA 56.790 56.790 58.142 -1.351 RESID 126 (F): CB 40.050 40.050 38.584 1.466 RESID 126 (F): H 7.716 7.716 7.970 -0.254 RESID 127 (T): N 106.800 106.800 114.728 -7.928 RESID 127 (T): HA 4.400 4.400 3.329 1.071 RESID 127 (T): C 175.300 175.300 174.050 1.250 RESID 127 (T): CA 61.100 61.100 62.852 -1.752 RESID 127 (T): CB 70.600 70.600 67.731 2.869 RESID 127 (T): H 7.220 7.220 6.307 0.913 RESID 128 (S): N 118.360 118.360 115.846 2.514 RESID 128 (S): HA 4.680 4.680 4.482 0.198 RESID 128 (S): C 175.720 175.720 174.195 1.525 RESID 128 (S): CA 56.250 56.250 56.462 -0.213 RESID 128 (S): CB 65.635 65.635 64.504 1.131 RESID 128 (S): H 7.411 7.411 8.106 -0.695 RESID 129 (P): HA 4.775 4.775 4.617 0.158 RESID 129 (P): CA 62.500 62.500 64.305 -1.805 RESID 129 (P): CB 32.400 32.400 32.240 0.160 RESID 130 (K): N 122.014 122.014 120.025 1.989 RESID 130 (K): HA 4.233 4.233 4.372 -0.139 RESID 130 (K): CA 61.700 61.700 58.405 3.295 RESID 130 (K): CB 30.570 30.570 31.135 -0.565 RESID 131 (P): HA 4.518 4.518 4.561 -0.043 RESID 131 (P): C 174.000 174.000 175.194 -1.194 RESID 131 (P): CA 64.700 64.700 62.300 2.400 RESID 131 (P): CB 31.200 31.200 30.376 0.824 RESID 132 (V): N 113.260 113.260 117.657 -4.397 RESID 132 (V): HA 5.200 5.200 4.806 0.394 RESID 132 (V): C 175.210 175.210 175.044 0.166 RESID 132 (V): CA 59.620 59.620 60.253 -0.633 RESID 132 (V): CB 34.980 34.980 35.964 -0.984 RESID 132 (V): H 6.697 6.697 7.553 -0.856 RESID 133 (I): N 119.940 119.940 118.355 1.585 RESID 133 (I): HA 4.380 4.380 4.425 -0.045 RESID 133 (I): C 175.440 175.440 175.323 0.117 RESID 133 (I): CA 60.450 60.450 58.811 1.639 RESID 133 (I): CB 42.100 42.100 40.128 1.972 RESID 133 (I): H 8.756 8.756 8.597 0.159 RESID 134 (A): N 122.632 122.632 123.914 -1.282 RESID 134 (A): HA 3.960 3.960 3.901 0.059 RESID 134 (A): C 178.312 178.312 177.234 1.078 RESID 134 (A): CA 53.080 53.080 54.590 -1.510 RESID 134 (A): CB 16.836 16.836 17.215 -0.379 RESID 134 (A): H 8.523 8.523 8.459 0.064 RESID 135 (D): N 117.366 117.366 122.668 -5.302 RESID 135 (D): HA 4.252 4.252 4.657 -0.405 RESID 135 (D): C 176.387 176.387 176.636 -0.249 RESID 135 (D): CA 55.210 55.210 53.359 1.851 RESID 135 (D): CB 39.700 39.700 41.217 -1.517 RESID 136 (G): N 104.310 104.310 108.035 -3.725 RESID 136 (G): C 174.922 174.922 174.916 0.006 RESID 136 (G): CA 45.100 45.100 45.368 -0.269 RESID 136 (G): H 7.610 7.610 8.311 -0.701 RESID 137 (Q): N 118.784 118.784 117.730 1.054 RESID 137 (Q): HA 4.055 4.055 4.418 -0.363 RESID 137 (Q): C 176.390 176.390 175.437 0.953 RESID 137 (Q): CA 57.640 57.640 55.824 1.816 RESID 137 (Q): CB 30.230 30.230 30.228 0.002 RESID 137 (Q): H 7.870 7.870 7.888 -0.018 RESID 138 (L): N 118.040 118.040 115.801 2.239 RESID 138 (L): HA 4.987 4.987 5.044 -0.057 RESID 138 (L): C 175.913 175.913 175.050 0.863 RESID 138 (L): CA 53.600 53.600 53.204 0.396 RESID 138 (L): CB 46.400 46.400 44.935 1.465 RESID 138 (L): H 7.356 7.356 7.175 0.181 RESID 139 (F): N 119.060 119.060 119.295 -0.235 RESID 139 (F): HA 5.310 5.310 4.954 0.356 RESID 139 (F): C 178.780 178.780 177.361 1.419 RESID 139 (F): CA 56.850 56.850 57.526 -0.676 RESID 139 (F): CB 43.460 43.460 39.902 3.558 RESID 139 (F): H 10.094 10.094 8.942 1.152 RESID 140 (V): N 109.690 109.690 116.379 -6.689 RESID 140 (V): HA 3.481 3.481 3.493 -0.012 RESID 140 (V): C 172.790 172.790 175.488 -2.698 RESID 140 (V): CA 62.000 62.000 63.033 -1.033 RESID 140 (V): CB 30.550 30.550 31.451 -0.901 RESID 140 (V): H 7.470 7.470 8.167 -0.697 RESID 141 (G): N 107.060 107.060 104.972 2.088 RESID 141 (G): C 171.513 171.513 172.616 -1.103 RESID 141 (G): CA 45.430 45.430 44.577 0.853 RESID 141 (G): H 7.137 7.137 7.309 -0.172 RESID 142 (L): N 117.863 117.863 120.310 -2.447 RESID 142 (L): HA 2.975 2.975 4.257 -1.282 RESID 142 (L): C 173.640 173.640 175.189 -1.549 RESID 142 (L): CA 55.920 55.920 54.743 1.177 RESID 142 (L): CB 37.550 37.550 42.451 -4.901 RESID 142 (L): H 7.517 7.517 7.640 -0.123 RESID 143 (A): N 126.990 126.990 129.787 -2.797 RESID 143 (A): HA 4.277 4.277 4.381 -0.104 RESID 143 (A): C 175.730 175.730 176.036 -0.306 RESID 143 (A): CA 49.440 49.440 50.209 -0.769 RESID 143 (A): CB 23.310 23.310 18.685 4.625 RESID 143 (A): H 5.186 5.186 8.266 -3.080 RESID 144 (L): N 125.477 125.477 124.859 0.618 RESID 144 (L): HA 4.780 4.780 4.537 0.243 RESID 144 (L): C 174.473 174.473 175.277 -0.804 RESID 144 (L): CA 53.240 53.240 54.059 -0.819 RESID 144 (L): CB 45.300 45.300 43.845 1.455 RESID 144 (L): H 8.758 8.758 8.505 0.253 RESID 145 (D): N 118.915 118.915 118.937 -0.022 RESID 145 (D): HA 5.532 5.532 5.131 0.401 RESID 145 (D): C 176.470 176.470 176.160 0.310 RESID 145 (D): CA 52.630 52.630 53.163 -0.533 RESID 145 (D): CB 43.000 43.000 43.954 -0.954 RESID 146 (E): N 124.813 124.813 124.596 0.217 RESID 146 (E): HA 4.376 4.376 4.490 -0.114 RESID 146 (E): C 177.290 177.290 176.005 1.285 RESID 146 (E): CA 56.120 56.120 56.028 0.092 RESID 146 (E): CB 30.150 30.150 28.462 1.688 RESID 147 (T): N 118.328 118.328 112.762 5.566 RESID 147 (T): HA 4.200 4.200 4.335 -0.135 RESID 147 (T): C 175.683 175.683 174.503 1.180 RESID 147 (T): CA 66.250 66.250 62.760 3.490 RESID 147 (T): CB 69.600 69.600 70.004 -0.404 RESID 147 (T): H 8.562 8.562 8.533 0.029 RESID 148 (N): N 115.550 115.550 119.193 -3.643 RESID 148 (N): HA 4.987 4.987 5.165 -0.178 RESID 148 (N): C 175.870 175.870 176.185 -0.315 RESID 148 (N): CA 53.700 53.700 54.399 -0.699 RESID 148 (N): CB 41.880 41.880 39.835 2.045 RESID 148 (N): H 9.118 9.118 9.066 0.052 RESID 149 (Q): N 117.400 117.400 119.724 -2.324 RESID 149 (Q): HA 4.843 4.843 4.276 0.567 RESID 149 (Q): C 177.780 177.780 177.489 0.291 RESID 149 (Q): CA 53.900 53.900 56.305 -2.405 RESID 149 (Q): CB 29.300 29.300 27.939 1.361 RESID 149 (Q): H 7.555 7.555 8.662 -1.107 RESID 150 (Y): N 120.674 120.674 118.344 2.330 RESID 150 (Y): HA 4.528 4.528 4.253 0.275 RESID 150 (Y): C 177.830 177.830 176.004 1.826 RESID 150 (Y): CA 58.487 58.487 59.399 -0.912 RESID 150 (Y): CB 36.600 36.600 37.021 -0.421 RESID 150 (Y): H 6.983 6.983 7.875 -0.892 RESID 151 (D): N 120.810 120.810 119.127 1.683 RESID 151 (D): HA 4.515 4.515 4.217 0.298 RESID 151 (D): C 176.400 176.400 176.939 -0.539 RESID 151 (D): CA 55.400 55.400 55.132 0.268 RESID 151 (D): CB 39.080 39.080 41.324 -2.244 RESID 152 (L): N 118.083 118.083 113.196 4.887 RESID 152 (L): HA 4.676 4.676 4.649 0.027 RESID 152 (L): C 178.470 178.470 178.153 0.317 RESID 152 (L): CA 54.600 54.600 55.607 -1.007 RESID 152 (L): CB 42.600 42.600 43.043 -0.443 RESID 152 (L): H 7.453 7.453 7.650 -0.197 RESID 153 (S): N 116.407 116.407 119.552 -3.145 RESID 153 (S): HA 3.960 3.960 3.960 -0.000 RESID 153 (S): C 174.590 174.590 175.767 -1.177 RESID 153 (S): CA 63.400 63.400 63.499 -0.099 RESID 153 (S): CB 63.100 63.100 62.657 0.443 RESID 153 (S): H 7.360 7.360 8.586 -1.226 RESID 154 (D): N 121.960 121.960 120.666 1.294 RESID 154 (D): HA 4.310 4.310 4.329 -0.019 RESID 154 (D): C 178.640 178.640 177.831 0.809 RESID 154 (D): CA 59.000 59.000 57.453 1.547 RESID 154 (D): CB 39.570 39.570 40.780 -1.210 RESID 155 (E): N 121.310 121.310 119.121 2.189 RESID 155 (E): HA 4.185 4.185 4.076 0.109 RESID 155 (E): C 179.600 179.600 178.943 0.657 RESID 155 (E): CA 59.450 59.450 59.070 0.380 RESID 155 (E): CB 29.400 29.400 29.658 -0.258 RESID 156 (R): N 121.394 121.394 120.225 1.169 RESID 156 (R): HA 4.300 4.300 4.342 -0.042 RESID 156 (R): C 177.330 177.330 179.044 -1.714 RESID 156 (R): CA 60.460 60.460 57.386 3.074 RESID 156 (R): CB 30.760 30.760 29.619 1.141 RESID 157 (I): N 118.390 118.390 121.492 -3.102 RESID 157 (I): HA 3.434 3.434 3.767 -0.333 RESID 157 (I): C 178.814 178.814 177.583 1.231 RESID 157 (I): CA 66.694 66.694 66.383 0.311 RESID 157 (I): CB 38.853 38.853 37.864 0.989 RESID 157 (I): H 8.966 8.966 8.520 0.446 RESID 158 (Q): N 120.060 120.060 119.113 0.947 RESID 158 (Q): HA 3.956 3.956 3.984 -0.028 RESID 158 (Q): C 178.843 178.843 178.510 0.333 RESID 158 (Q): CA 60.600 60.600 59.400 1.200 RESID 158 (Q): CB 28.390 28.390 28.240 0.150 RESID 158 (Q): H 8.394 8.394 8.016 0.378 RESID 159 (S): N 115.613 115.613 117.010 -1.397 RESID 159 (S): HA 4.455 4.455 4.397 0.058 RESID 159 (S): C 177.330 177.330 176.486 0.844 RESID 159 (S): CA 62.400 62.400 62.363 0.037 RESID 159 (S): CB 63.760 63.760 63.151 0.609 RESID 159 (S): H 8.460 8.460 8.395 0.065 RESID 160 (W): N 126.820 126.820 124.805 2.015 RESID 160 (W): HA 4.465 4.465 4.122 0.343 RESID 160 (W): C 178.050 178.050 177.381 0.669 RESID 160 (W): CA 62.700 62.700 61.689 1.011 RESID 160 (W): CB 29.360 29.360 29.293 0.067 RESID 160 (W): H 9.318 9.318 8.061 1.257 RESID 161 (C): N 116.750 116.750 117.945 -1.195 RESID 161 (C): HA 3.883 3.883 3.730 0.153 RESID 161 (C): C 176.270 176.270 177.055 -0.785 RESID 161 (C): CA 65.360 65.360 64.284 1.076 RESID 161 (C): CB 27.880 27.880 26.969 0.911 RESID 161 (C): H 8.950 8.950 9.044 -0.094 RESID 162 (E): N 118.096 118.096 118.968 -0.872 RESID 162 (E): HA 3.930 3.930 4.058 -0.128 RESID 162 (E): C 178.680 178.680 177.772 0.908 RESID 162 (E): CA 59.730 59.730 59.066 0.664 RESID 162 (E): CB 29.430 29.430 29.544 -0.114 RESID 163 (Q): N 120.790 120.790 118.017 2.773 RESID 163 (Q): HA 4.177 4.177 4.128 0.049 RESID 163 (Q): C 179.690 179.690 178.015 1.675 RESID 163 (Q): CA 59.540 59.540 58.178 1.362 RESID 163 (Q): CB 29.000 29.000 28.959 0.042 RESID 163 (Q): H 8.205 8.205 7.538 0.667 RESID 164 (I): N 114.860 114.860 119.004 -4.144 RESID 164 (I): HA 4.043 4.043 3.868 0.175 RESID 164 (I): C 178.680 178.680 177.359 1.321 RESID 164 (I): CA 66.210 66.210 64.037 2.173 RESID 164 (I): CB 37.700 37.700 37.600 0.100 RESID 164 (I): H 9.005 9.005 8.023 0.982 RESID 165 (L): N 123.900 123.900 116.185 7.715 RESID 165 (L): HA 4.150 4.150 4.208 -0.058 RESID 165 (L): C 180.520 180.520 177.352 3.168 RESID 165 (L): CA 58.300 58.300 57.228 1.072 RESID 165 (L): CB 41.050 41.050 41.277 -0.227 RESID 165 (L): H 7.825 7.825 8.028 -0.203 RESID 166 (N): N 120.112 120.112 117.804 2.308 RESID 166 (N): HA 4.583 4.583 4.771 -0.188 RESID 166 (N): C 178.440 178.440 177.145 1.295 RESID 166 (N): CA 56.420 56.420 55.809 0.611 RESID 166 (N): CB 38.420 38.420 39.794 -1.374 RESID 166 (N): H 7.760 7.760 7.931 -0.171 RESID 167 (E): N 121.370 121.370 122.093 -0.723 RESID 167 (E): HA 4.103 4.103 3.978 0.125 RESID 167 (E): C 180.332 180.332 179.313 1.019 RESID 167 (E): CA 60.150 60.150 59.914 0.236 RESID 167 (E): CB 31.020 31.020 29.686 1.334 RESID 168 (M): N 118.532 118.532 117.323 1.209 RESID 168 (M): HA 4.015 4.015 4.228 -0.213 RESID 168 (M): C 176.600 176.600 178.169 -1.569 RESID 168 (M): CA 59.300 59.300 59.584 -0.284 RESID 168 (M): CB 33.400 33.400 32.709 0.691 RESID 168 (M): H 8.718 8.718 8.479 0.239 RESID 169 (A): N 121.922 121.922 122.094 -0.172 RESID 169 (A): HA 4.174 4.174 4.155 0.019 RESID 169 (A): C 179.410 179.410 179.645 -0.235 RESID 169 (A): CA 54.400 54.400 54.811 -0.411 RESID 169 (A): CB 18.410 18.410 18.442 -0.032 RESID 169 (A): H 7.448 7.448 7.824 -0.376 RESID 170 (E): N 117.300 117.300 116.622 0.678 RESID 170 (E): HA 4.095 4.095 4.071 0.024 RESID 170 (E): C 177.470 177.470 179.334 -1.864 RESID 170 (E): CA 57.950 57.950 58.905 -0.955 RESID 170 (E): CB 29.775 29.775 29.380 0.395 RESID 171 (H): N 117.944 117.944 119.571 -1.627 RESID 171 (H): HA 4.500 4.500 4.341 0.159 RESID 171 (H): C 175.120 175.120 176.788 -1.668 RESID 171 (H): CA 57.200 57.200 59.129 -1.929 RESID 171 (H): CB 30.600 30.600 30.194 0.406 RESID 171 (H): H 7.788 7.788 7.778 0.010 RESID 172 (Y): N 120.040 120.040 117.754 2.286 RESID 172 (Y): HA 4.593 4.593 4.521 0.072 RESID 172 (Y): C 174.612 174.612 175.299 -0.687 RESID 172 (Y): CA 57.980 57.980 58.393 -0.413 RESID 172 (Y): CB 38.980 38.980 38.603 0.377 RESID 172 (Y): H 7.820 7.820 8.084 -0.264 N HA C CA CB H RESID 3 (M): 2.146 0.243 -0.546 0.349 -3.021 -0.359 RESID 4 (G): 6.259 ----- -1.836 -0.739 ----- 0.048 RESID 5 (L): 2.802 1.119 1.396 0.511 2.801 0.250 RESID 6 (F): -0.933 -0.083 -1.651 -1.144 -0.036 -0.203 RESID 7 (Y): -0.003 -0.031 -2.175 -0.811 -0.297 -0.054 RESID 8 (G): 1.257 ----- -0.316 -0.470 ----- -1.544 RESID 9 (S): 1.852 0.041 0.995 -0.345 1.522 1.092 RESID 10 (S): 9.518 -0.031 0.420 2.061 0.354 2.104 RESID 11 (T): 3.816 0.379 -0.710 -1.317 -2.331 1.143 RESID 12 (C): -8.333 0.141 0.323 3.046 0.617 -0.442 RESID 13 (Y): 8.446 -0.082 3.010 3.159 -0.725 2.854 RESID 14 (T): 10.951 0.031 1.669 1.250 -0.497 3.268 RESID 15 (E): 0.200 -0.269 -1.776 -0.080 1.170 ----- RESID 16 (M): 2.107 -0.081 1.347 0.061 0.145 0.121 RESID 17 (A): 0.214 -0.016 -0.849 0.166 -0.087 0.224 RESID 18 (A): 0.024 -0.062 -0.152 -0.255 1.058 -0.708 RESID 19 (E): -1.323 -0.227 -0.826 0.258 -0.067 ----- RESID 20 (K): -0.413 0.034 0.066 0.396 0.424 ----- RESID 21 (I): 0.245 -0.293 -0.614 0.051 0.445 -0.501 RESID 22 (R): 0.242 -0.295 -0.800 -0.001 -0.789 ----- RESID 23 (D): -0.627 -0.047 -0.465 -0.418 -0.614 ----- RESID 24 (I): 1.650 0.004 0.335 -0.615 0.181 -0.305 RESID 25 (I): 4.054 -0.219 0.044 2.650 -0.733 0.408 RESID 26 (G): 3.751 ----- 1.444 -0.314 ----- 0.235 RESID 27 (P): ----- -0.372 0.020 1.175 0.174 ----- RESID 28 (E): -1.962 0.084 -0.186 -0.757 -0.862 ----- RESID 29 (L): 8.346 -0.020 0.085 0.479 1.224 0.394 RESID 30 (V): -2.940 -0.183 -1.498 -1.513 1.768 -0.572 RESID 31 (T): 1.354 -0.184 -0.229 0.950 -0.307 -0.427 RESID 32 (L): 0.569 0.173 0.050 0.025 1.202 0.084 RESID 33 (H): -0.152 -0.207 -1.534 0.249 0.766 0.468 RESID 34 (N): 0.293 -0.625 2.615 -1.654 -0.648 0.150 RESID 35 (L): 3.114 -0.011 0.074 0.533 0.838 0.540 RESID 36 (K): 3.389 -0.178 -1.117 0.890 0.876 ----- RESID 37 (D): -4.315 0.061 -0.706 -0.675 1.872 ----- RESID 38 (D): 4.026 -0.103 0.009 0.136 -2.359 ----- RESID 39 (S): 0.152 -0.192 1.129 -1.425 1.120 -0.097 RESID 40 (P): ----- -0.366 -1.087 -0.242 -0.545 ----- RESID 41 (K): 1.380 -0.081 1.165 -1.336 0.374 ----- RESID 42 (L): 2.115 -0.108 0.038 -0.095 1.517 -0.147 RESID 43 (M): 1.684 -0.676 0.668 1.706 0.907 0.181 RESID 44 (E): -7.180 -0.557 -0.730 1.154 -0.372 ----- RESID 45 (Q): -2.946 0.175 -1.750 -1.435 -0.436 0.067 RESID 46 (Y): -0.837 0.313 -1.709 -0.929 3.296 -0.128 RESID 47 (D): 0.181 0.076 0.388 -0.629 1.028 ----- RESID 48 (V): 2.317 0.244 0.184 -1.231 0.093 0.254 RESID 49 (L): 4.484 0.154 -0.686 -1.303 -0.814 0.313 RESID 50 (I): 3.666 0.626 0.661 -1.050 -0.553 0.024 RESID 51 (L): -0.876 0.253 -1.537 -0.533 -2.668 0.103 RESID 52 (G): -1.874 ----- 2.646 -0.658 ----- 0.266 RESID 53 (I): 7.417 0.366 -0.484 -0.204 3.383 0.586 RESID 54 (P): ----- 0.712 -1.111 -0.305 -0.302 ----- RESID 55 (T): -6.819 -0.178 -1.889 -1.563 0.788 -1.657 RESID 56 (W): 2.141 -1.858 -2.626 -0.009 1.605 -0.403 RESID 57 (D): -6.282 0.595 -1.305 1.213 0.425 ----- RESID 58 (F): -4.762 -0.125 -0.526 1.290 -2.062 -0.049 RESID 59 (G): -1.176 ----- 0.063 1.135 ----- -0.521 RESID 60 (E): 0.983 -0.102 0.653 0.054 -1.222 ----- RESID 61 (I): -1.152 -0.822 -1.016 0.965 -0.330 -0.115 RESID 62 (Q): 0.425 -0.116 -0.114 1.382 -2.505 -3.221 RESID 63 (E): -2.136 -0.147 -0.067 1.652 0.919 ----- RESID 64 (D): -0.072 0.205 1.861 1.874 1.146 ----- RESID 65 (W): -0.677 -0.213 0.217 0.670 0.066 -0.375 RESID 66 (E): 2.165 -0.048 -0.387 0.526 -0.412 ----- RESID 67 (A): -0.778 0.011 0.282 -0.175 -0.023 -0.392 RESID 68 (V): -4.726 0.490 -0.382 -3.175 -0.308 -0.229 RESID 69 (W): 3.449 -0.054 1.553 -1.457 1.773 -0.823 RESID 70 (D): -3.799 0.054 -0.330 -1.301 -1.126 ----- RESID 71 (Q): 0.516 0.057 0.111 -0.769 0.255 0.325 RESID 72 (L): -1.697 -0.187 0.314 -0.134 0.201 -0.566 RESID 73 (D): -2.662 -0.241 -0.038 0.780 -1.047 ----- RESID 74 (D): -2.691 0.119 -0.640 -0.625 0.120 ----- RESID 75 (L): -1.117 -0.105 0.998 0.033 0.768 -0.340 RESID 76 (N): 4.872 0.119 0.130 -0.625 -0.959 1.065 RESID 77 (L): 0.194 -0.163 -1.352 -1.631 0.562 0.709 RESID 78 (E): -0.816 -0.467 0.877 1.070 0.199 ----- RESID 79 (G): -0.452 ----- -0.101 0.221 ----- -0.465 RESID 80 (K): -0.903 -0.153 -0.683 0.290 -0.394 ----- RESID 81 (I): 0.422 0.122 -0.709 -1.442 -0.294 -0.420 RESID 82 (V): 2.323 0.196 -1.692 0.159 0.325 0.064 RESID 83 (A): 0.968 0.089 -0.673 -0.308 2.335 0.406 RESID 84 (L): -2.301 -0.230 -1.108 -0.300 1.426 1.236 RESID 85 (Y): -3.085 -0.374 -1.292 0.835 1.600 0.639 RESID 86 (G): 1.906 ----- -1.210 -0.486 ----- 0.397 RESID 87 (L): 4.683 0.262 2.036 0.703 0.629 -1.304 RESID 88 (G): 0.774 ----- 1.204 2.549 ----- -0.464 RESID 89 (D): 4.735 0.135 0.023 -0.785 -1.620 ----- RESID 90 (Q): 0.814 -0.902 -2.854 0.628 -0.706 -0.291 RESID 91 (L): -2.289 0.274 1.621 -0.448 -0.434 -1.827 RESID 92 (G): 5.921 ----- 0.360 1.131 ----- 0.539 RESID 93 (Y): -3.336 -0.373 -0.012 0.315 -0.858 -0.787 RESID 94 (G): 1.294 ----- 1.963 2.698 ----- -0.325 RESID 95 (E): 2.229 -0.013 -1.432 -0.175 -0.662 ----- RESID 96 (W): 1.270 0.508 3.356 1.129 0.116 -0.128 RESID 97 (F): 4.355 0.982 -2.751 -2.921 0.407 -1.120 RESID 98 (L): -10.040 -0.184 1.818 -0.275 -0.679 -1.193 RESID 99 (D): 1.813 -0.386 1.643 1.323 -1.005 ----- RESID 100 (A): -3.261 -0.242 -0.801 -0.065 1.286 0.941 RESID 101 (L): -1.972 -0.302 0.129 -0.079 0.836 -0.911 RESID 102 (G): -2.764 ----- -0.605 0.708 ----- -0.769 RESID 103 (M): -1.387 0.024 1.061 -0.036 0.682 0.270 RESID 104 (L): 3.693 0.515 -1.146 0.040 0.021 -0.249 RESID 105 (H): -0.233 -0.186 0.094 0.135 -1.253 -0.418 RESID 106 (D): 0.826 -0.046 0.875 0.512 -0.745 ----- RESID 107 (K): 2.066 0.081 -1.337 -0.495 0.212 ----- RESID 108 (L): -2.306 -0.062 0.605 -0.868 0.600 -0.594 RESID 109 (S): 1.140 -0.007 -1.171 1.001 -0.273 -0.341 RESID 110 (T): -6.042 0.360 0.508 -2.440 0.018 -0.622 RESID 111 (K): 0.302 0.136 0.479 0.342 -1.378 ----- RESID 112 (G): -0.117 ----- 2.161 1.443 ----- 0.723 RESID 113 (V): -1.333 -0.012 -0.115 -1.412 -0.274 -0.088 RESID 114 (K): 3.601 0.003 0.692 0.228 -1.782 ----- RESID 115 (F): 4.209 0.015 1.240 1.654 -0.981 -0.002 RESID 116 (V): 0.538 0.106 -0.601 -0.700 -0.344 0.470 RESID 117 (G): 1.042 ----- 1.421 2.238 ----- 1.210 RESID 118 (Y): 0.473 0.155 1.379 -1.284 -2.941 1.128 RESID 119 (W): 3.448 0.878 -1.180 -0.490 3.323 -0.303 RESID 120 (P): ----- 0.069 ----- 0.778 0.016 ----- RESID 121 (T): -3.334 0.709 1.193 -1.248 1.466 -0.974 RESID 122 (E): 2.613 0.224 -0.200 0.513 -0.106 ----- RESID 123 (G): 1.649 ----- 0.115 0.154 ----- 0.225 RESID 124 (Y): -1.653 0.677 0.313 -2.438 0.782 0.170 RESID 125 (E): 3.678 0.090 -2.284 -0.438 -0.613 ----- RESID 126 (F): -1.325 0.448 -0.748 -1.351 1.466 -0.254 RESID 127 (T): -7.928 1.071 1.250 -1.752 2.869 0.913 RESID 128 (S): 2.514 0.198 1.525 -0.213 1.131 -0.695 RESID 129 (P): ----- 0.158 ----- -1.805 0.160 ----- RESID 130 (K): 1.989 -0.139 ----- 3.295 -0.565 ----- RESID 131 (P): ----- -0.043 -1.194 2.400 0.824 ----- RESID 132 (V): -4.397 0.394 0.166 -0.633 -0.984 -0.856 RESID 133 (I): 1.585 -0.045 0.117 1.639 1.972 0.159 RESID 134 (A): -1.282 0.059 1.078 -1.510 -0.379 0.064 RESID 135 (D): -5.302 -0.405 -0.249 1.851 -1.517 ----- RESID 136 (G): -3.725 ----- 0.006 -0.269 ----- -0.701 RESID 137 (Q): 1.054 -0.363 0.953 1.816 0.002 -0.018 RESID 138 (L): 2.239 -0.057 0.863 0.396 1.465 0.181 RESID 139 (F): -0.235 0.356 1.419 -0.676 3.558 1.152 RESID 140 (V): -6.689 -0.012 -2.698 -1.033 -0.901 -0.697 RESID 141 (G): 2.088 ----- -1.103 0.853 ----- -0.172 RESID 142 (L): -2.447 -1.282 -1.549 1.177 -4.901 -0.123 RESID 143 (A): -2.797 -0.104 -0.306 -0.769 4.625 -3.080 RESID 144 (L): 0.618 0.243 -0.804 -0.819 1.455 0.253 RESID 145 (D): -0.022 0.401 0.310 -0.533 -0.954 ----- RESID 146 (E): 0.217 -0.114 1.285 0.092 1.688 ----- RESID 147 (T): 5.566 -0.135 1.180 3.490 -0.404 0.029 RESID 148 (N): -3.643 -0.178 -0.315 -0.699 2.045 0.052 RESID 149 (Q): -2.324 0.567 0.291 -2.405 1.361 -1.107 RESID 150 (Y): 2.330 0.275 1.826 -0.912 -0.421 -0.892 RESID 151 (D): 1.683 0.298 -0.539 0.268 -2.244 ----- RESID 152 (L): 4.887 0.027 0.317 -1.007 -0.443 -0.197 RESID 153 (S): -3.145 -0.000 -1.177 -0.099 0.443 -1.226 RESID 154 (D): 1.294 -0.019 0.809 1.547 -1.210 ----- RESID 155 (E): 2.189 0.109 0.657 0.380 -0.258 ----- RESID 156 (R): 1.169 -0.042 -1.714 3.074 1.141 ----- RESID 157 (I): -3.102 -0.333 1.231 0.311 0.989 0.446 RESID 158 (Q): 0.947 -0.028 0.333 1.200 0.150 0.378 RESID 159 (S): -1.397 0.058 0.844 0.037 0.609 0.065 RESID 160 (W): 2.015 0.343 0.669 1.011 0.067 1.257 RESID 161 (C): -1.195 0.153 -0.785 1.076 0.911 -0.094 RESID 162 (E): -0.872 -0.128 0.908 0.664 -0.114 ----- RESID 163 (Q): 2.773 0.049 1.675 1.362 0.042 0.667 RESID 164 (I): -4.144 0.175 1.321 2.173 0.100 0.982 RESID 165 (L): 7.715 -0.058 3.168 1.072 -0.227 -0.203 RESID 166 (N): 2.308 -0.188 1.295 0.611 -1.374 -0.171 RESID 167 (E): -0.723 0.125 1.019 0.236 1.334 ----- RESID 168 (M): 1.209 -0.213 -1.569 -0.284 0.691 0.239 RESID 169 (A): -0.172 0.019 -0.235 -0.411 -0.032 -0.376 RESID 170 (E): 0.678 0.024 -1.864 -0.955 0.395 ----- RESID 171 (H): -1.627 0.159 -1.668 -1.929 0.406 0.010 RESID 172 (Y): 2.286 0.072 -0.687 -0.413 0.377 -0.264 DATA CS_STAT_INFO N RMS: 3.353 ppm Count: 165 Average Difference: -0.333 +/- 3.347 ppm DATA CS_STAT_INFO HA RMS: 0.459 ppm Count: 186 Average Difference: -0.014 +/- 0.460 ppm DATA CS_STAT_INFO C RMS: 1.210 ppm Count: 168 Average Difference: 0.001 +/- 1.214 ppm DATA CS_STAT_INFO CA RMS: 1.225 ppm Count: 171 Average Difference: -0.084 +/- 1.225 ppm DATA CS_STAT_INFO CB RMS: 1.322 ppm Count: 155 Average Difference: -0.147 +/- 1.319 ppm DATA CS_STAT_INFO HN RMS: 0.855 ppm Count: 123 Average Difference: 0.046 +/- 0.858 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (N): N 123.320 123.320 118.484 4.836 RESID 2 (N): HA 5.208 5.208 5.090 0.118 RESID 2 (N): C 174.590 174.590 173.984 0.606 RESID 2 (N): CA 53.000 53.000 52.285 0.715 RESID 2 (N): CB 39.970 39.970 41.186 -1.216 RESID 2 (N): H 9.428 9.428 8.351 1.077 RESID 3 (M): N 120.920 120.920 118.830 2.090 RESID 3 (M): HA 5.530 5.530 5.293 0.237 RESID 3 (M): C 174.400 174.400 175.209 -0.809 RESID 3 (M): CA 54.643 54.643 54.114 0.529 RESID 3 (M): CB 34.637 34.637 36.842 -2.204 RESID 3 (M): H 8.751 8.751 9.136 -0.385 RESID 4 (G): N 115.542 115.542 109.196 6.346 RESID 4 (G): C 170.413 170.413 172.201 -1.788 RESID 4 (G): CA 43.102 43.102 43.795 -0.693 RESID 4 (G): H 8.927 8.927 8.929 -0.002 RESID 5 (L): N 131.030 131.030 127.876 3.154 RESID 5 (L): HA 6.402 6.402 5.358 1.044 RESID 5 (L): C 175.952 175.952 174.520 1.432 RESID 5 (L): CA 53.450 53.450 53.045 0.405 RESID 5 (L): CB 44.592 44.592 42.195 2.397 RESID 5 (L): H 8.928 8.928 8.693 0.235 RESID 6 (F): N 125.790 125.790 126.218 -0.428 RESID 6 (F): HA 5.740 5.740 5.569 0.171 RESID 6 (F): C 174.300 174.300 175.730 -1.430 RESID 6 (F): CA 55.320 55.320 56.539 -1.219 RESID 6 (F): CB 41.230 41.230 41.967 -0.737 RESID 6 (F): H 9.237 9.237 9.563 -0.326 RESID 7 (Y): N 117.289 117.289 116.674 0.615 RESID 7 (Y): HA 5.965 5.965 5.973 -0.008 RESID 7 (Y): C 171.262 171.262 173.388 -2.126 RESID 7 (Y): CA 55.400 55.400 56.279 -0.878 RESID 7 (Y): CB 41.240 41.240 41.134 0.106 RESID 7 (Y): H 8.125 8.125 8.204 -0.079 RESID 8 (G): N 107.420 107.420 106.939 0.481 RESID 8 (G): C 172.000 172.000 172.268 -0.268 RESID 8 (G): CA 43.944 43.944 44.439 -0.495 RESID 8 (G): H 7.031 7.031 8.453 -1.422 RESID 9 (S): N 118.150 118.150 116.058 2.092 RESID 9 (S): HA 5.200 5.200 5.133 0.067 RESID 9 (S): C 175.000 175.000 174.068 0.932 RESID 9 (S): CA 57.570 57.570 57.369 0.201 RESID 9 (S): CB 66.700 66.700 65.641 1.059 RESID 9 (S): H 9.604 9.604 8.131 1.473 RESID 10 (S): N 131.193 131.193 120.659 10.534 RESID 10 (S): HA 4.775 4.775 4.475 0.300 RESID 10 (S): C 175.730 175.730 175.886 -0.156 RESID 10 (S): CA 61.750 61.750 60.711 1.039 RESID 10 (S): CB 64.400 64.400 63.774 0.626 RESID 10 (S): H 11.636 11.636 9.101 2.535 RESID 11 (T): N 115.848 115.848 114.947 0.901 RESID 11 (T): HA 4.770 4.770 4.311 0.459 RESID 11 (T): C 173.700 173.700 174.857 -1.157 RESID 11 (T): CA 60.700 60.700 62.630 -1.930 RESID 11 (T): CB 67.430 67.430 69.819 -2.389 RESID 11 (T): H 9.550 9.550 8.561 0.989 RESID 12 (C): N 109.780 109.780 114.681 -4.901 RESID 12 (C): HA 4.070 4.070 4.758 -0.688 RESID 12 (C): C 176.220 176.220 175.148 1.072 RESID 12 (C): CA 63.600 63.600 58.393 5.207 RESID 12 (C): CB 26.400 26.400 27.983 -1.583 RESID 12 (C): H 7.437 7.437 7.695 -0.258 RESID 13 (Y): N 127.830 127.830 122.830 5.000 RESID 13 (Y): HA 4.103 4.103 4.266 -0.163 RESID 13 (Y): C 180.880 180.880 178.005 2.875 RESID 13 (Y): CA 65.100 65.100 62.768 2.332 RESID 13 (Y): CB 36.835 36.835 37.941 -1.105 RESID 13 (Y): H 10.886 10.886 7.191 3.695 RESID 14 (T): N 124.428 124.428 113.988 10.440 RESID 14 (T): HA 4.160 4.160 4.095 0.065 RESID 14 (T): C 177.760 177.760 176.178 1.582 RESID 14 (T): CA 67.823 67.823 67.243 0.580 RESID 14 (T): CB 68.040 68.040 68.211 -0.171 RESID 14 (T): H 11.405 11.405 8.700 2.705 RESID 15 (E): N 123.050 123.050 122.901 0.149 RESID 15 (E): HA 2.890 2.890 3.188 -0.298 RESID 15 (E): C 176.392 176.392 178.023 -1.631 RESID 15 (E): CA 59.200 59.200 59.580 -0.379 RESID 15 (E): CB 30.450 30.450 29.354 1.096 RESID 16 (M): N 120.173 120.173 118.484 1.689 RESID 16 (M): HA 4.050 4.050 4.132 -0.082 RESID 16 (M): C 179.940 179.940 178.671 1.269 RESID 16 (M): CA 59.240 59.240 59.221 0.019 RESID 16 (M): CB 32.970 32.970 32.902 0.068 RESID 16 (M): H 8.469 8.469 8.366 0.103 RESID 17 (A): N 121.930 121.930 121.754 0.176 RESID 17 (A): HA 3.836 3.836 3.840 -0.004 RESID 17 (A): C 177.900 177.900 178.729 -0.829 RESID 17 (A): CA 55.200 55.200 55.130 0.070 RESID 17 (A): CB 18.000 18.000 18.091 -0.091 RESID 17 (A): H 7.880 7.880 8.471 -0.591 RESID 18 (A): N 121.477 121.477 121.335 0.142 RESID 18 (A): HA 3.737 3.737 3.759 -0.022 RESID 18 (A): C 179.380 179.380 179.362 0.018 RESID 18 (A): CA 55.000 55.000 55.176 -0.176 RESID 18 (A): CB 18.830 18.830 17.855 0.975 RESID 18 (A): H 7.374 7.374 8.178 -0.804 RESID 19 (E): N 116.650 116.650 118.079 -1.429 RESID 19 (E): HA 3.616 3.616 3.841 -0.225 RESID 19 (E): C 178.479 178.479 179.295 -0.816 RESID 19 (E): CA 59.730 59.730 59.508 0.222 RESID 19 (E): CB 29.300 29.300 29.372 -0.072 RESID 20 (K): N 119.470 119.470 119.869 -0.399 RESID 20 (K): HA 4.050 4.050 4.015 0.035 RESID 20 (K): C 179.116 179.116 179.040 0.076 RESID 20 (K): CA 59.830 59.830 59.447 0.383 RESID 20 (K): CB 32.850 32.850 32.432 0.418 RESID 21 (I): N 121.030 121.030 120.744 0.286 RESID 21 (I): HA 3.390 3.390 3.671 -0.281 RESID 21 (I): C 177.580 177.580 178.195 -0.615 RESID 21 (I): CA 65.820 65.820 65.765 0.055 RESID 21 (I): CB 38.348 38.348 37.893 0.455 RESID 21 (I): H 8.100 8.100 8.606 -0.506 RESID 22 (R): N 119.720 119.720 119.456 0.264 RESID 22 (R): HA 3.555 3.555 3.838 -0.283 RESID 22 (R): C 177.320 177.320 178.085 -0.765 RESID 22 (R): CA 59.720 59.720 59.739 -0.019 RESID 22 (R): CB 28.932 28.932 29.732 -0.800 RESID 23 (D): N 118.730 118.730 119.321 -0.591 RESID 23 (D): HA 4.363 4.363 4.411 -0.048 RESID 23 (D): C 178.330 178.330 178.788 -0.458 RESID 23 (D): CA 56.950 56.950 57.345 -0.395 RESID 23 (D): CB 40.240 40.240 40.867 -0.627 RESID 24 (I): N 121.090 121.090 119.425 1.665 RESID 24 (I): HA 3.796 3.796 3.781 0.015 RESID 24 (I): C 178.250 178.250 177.865 0.385 RESID 24 (I): CA 64.150 64.150 64.769 -0.619 RESID 24 (I): CB 38.480 38.480 38.265 0.215 RESID 24 (I): H 7.910 7.910 8.214 -0.304 RESID 25 (I): N 121.406 121.406 117.368 4.038 RESID 25 (I): HA 3.646 3.646 3.860 -0.214 RESID 25 (I): C 176.800 176.800 176.772 0.028 RESID 25 (I): CA 65.700 65.700 63.027 2.673 RESID 25 (I): CB 38.190 38.190 38.947 -0.757 RESID 25 (I): H 8.476 8.476 8.065 0.411 RESID 26 (G): N 108.900 108.900 105.133 3.767 RESID 26 (G): C 173.710 173.710 172.259 1.451 RESID 26 (G): CA 44.330 44.330 44.666 -0.336 RESID 26 (G): H 8.016 8.016 7.798 0.218 RESID 27 (P): HA 4.338 4.338 4.694 -0.356 RESID 27 (P): C 177.200 177.200 177.107 0.093 RESID 27 (P): CA 64.686 64.686 63.496 1.190 RESID 27 (P): CB 32.200 32.200 32.022 0.178 RESID 28 (E): N 116.295 116.295 118.240 -1.945 RESID 28 (E): HA 4.270 4.270 4.187 0.083 RESID 28 (E): C 176.980 176.980 177.201 -0.221 RESID 28 (E): CA 57.740 57.740 58.444 -0.704 RESID 28 (E): CB 28.670 28.670 29.492 -0.822 RESID 29 (L): N 120.250 120.250 112.616 7.634 RESID 29 (L): HA 4.636 4.636 4.643 -0.007 RESID 29 (L): C 175.770 175.770 175.971 -0.201 RESID 29 (L): CA 55.800 55.800 55.483 0.318 RESID 29 (L): CB 45.100 45.100 43.818 1.282 RESID 29 (L): H 7.940 7.940 7.535 0.405 RESID 30 (V): N 118.693 118.693 120.994 -2.301 RESID 30 (V): HA 4.648 4.648 4.803 -0.155 RESID 30 (V): C 174.347 174.347 175.722 -1.375 RESID 30 (V): CA 60.868 60.868 61.574 -0.706 RESID 30 (V): CB 34.580 34.580 33.136 1.444 RESID 30 (V): H 7.434 7.434 7.926 -0.492 RESID 31 (T): N 123.800 123.800 121.785 2.015 RESID 31 (T): HA 4.362 4.362 4.546 -0.184 RESID 31 (T): C 172.964 172.964 173.329 -0.365 RESID 31 (T): CA 61.720 61.720 60.947 0.774 RESID 31 (T): CB 70.485 70.485 70.814 -0.329 RESID 31 (T): H 7.844 7.844 8.201 -0.357 RESID 32 (L): N 127.800 127.800 126.196 1.604 RESID 32 (L): HA 4.684 4.684 4.544 0.140 RESID 32 (L): C 176.600 176.600 176.325 0.275 RESID 32 (L): CA 55.155 55.155 55.107 0.048 RESID 32 (L): CB 43.850 43.850 42.562 1.288 RESID 32 (L): H 8.660 8.660 8.519 0.141 RESID 33 (H): N 119.670 119.670 119.805 -0.135 RESID 33 (H): HA 4.400 4.400 4.589 -0.189 RESID 33 (H): C 171.667 171.667 173.385 -1.718 RESID 33 (H): CA 55.200 55.200 54.786 0.414 RESID 33 (H): CB 32.200 32.200 32.442 -0.242 RESID 33 (H): H 9.060 9.060 8.666 0.394 RESID 34 (N): N 124.068 124.068 124.203 -0.135 RESID 34 (N): HA 3.434 3.434 4.088 -0.654 RESID 34 (N): C 178.000 178.000 175.959 2.041 RESID 34 (N): CA 51.429 51.429 53.439 -2.010 RESID 34 (N): CB 38.560 38.560 38.406 0.154 RESID 34 (N): H 8.780 8.780 8.841 -0.061 RESID 35 (L): N 129.040 129.040 124.688 4.352 RESID 35 (L): HA 4.315 4.315 4.137 0.178 RESID 35 (L): C 177.700 177.700 177.764 -0.064 RESID 35 (L): CA 56.480 56.480 57.080 -0.600 RESID 35 (L): CB 42.300 42.300 41.245 1.055 RESID 35 (L): H 8.821 8.821 7.652 1.169 RESID 36 (K): N 121.043 121.043 114.146 6.897 RESID 36 (K): HA 3.880 3.880 3.993 -0.113 RESID 36 (K): C 176.230 176.230 176.925 -0.695 RESID 36 (K): CA 59.420 59.420 58.017 1.403 RESID 36 (K): CB 33.270 33.270 32.050 1.220 RESID 37 (D): N 114.965 114.965 119.153 -4.188 RESID 37 (D): HA 4.777 4.777 4.759 0.018 RESID 37 (D): C 175.440 175.440 175.912 -0.472 RESID 37 (D): CA 54.711 54.711 54.928 -0.217 RESID 37 (D): CB 44.700 44.700 42.941 1.759 RESID 38 (D): N 121.650 121.650 118.367 3.283 RESID 38 (D): HA 4.870 4.870 4.988 -0.118 RESID 38 (D): C 174.852 174.852 174.928 -0.076 RESID 38 (D): CA 53.080 53.080 52.861 0.219 RESID 38 (D): CB 42.110 42.110 44.501 -2.391 RESID 39 (S): N 115.207 115.207 115.486 -0.279 RESID 39 (S): HA 4.585 4.585 4.795 -0.210 RESID 39 (S): C 175.040 175.040 173.869 1.171 RESID 39 (S): CA 54.960 54.960 56.288 -1.328 RESID 39 (S): CB 64.720 64.720 63.680 1.040 RESID 39 (S): H 8.351 8.351 8.459 -0.108 RESID 40 (P): HA 4.005 4.005 4.416 -0.411 RESID 40 (P): C 176.730 176.730 177.957 -1.227 RESID 40 (P): CA 63.900 63.900 63.583 0.317 RESID 40 (P): CB 31.400 31.400 31.736 -0.336 RESID 41 (K): N 121.150 121.150 119.976 1.174 RESID 41 (K): HA 3.912 3.912 4.020 -0.108 RESID 41 (K): C 179.600 179.600 178.426 1.174 RESID 41 (K): CA 58.200 58.200 59.343 -1.143 RESID 41 (K): CB 32.000 32.000 31.739 0.261 RESID 42 (L): N 118.103 118.103 116.771 1.332 RESID 42 (L): HA 4.037 4.037 4.206 -0.169 RESID 42 (L): C 178.760 178.760 178.849 -0.089 RESID 42 (L): CA 57.180 57.180 57.094 0.085 RESID 42 (L): CB 41.973 41.973 40.725 1.248 RESID 42 (L): H 7.600 7.600 7.525 0.075 RESID 43 (M): N 118.917 118.917 118.401 0.516 RESID 43 (M): HA 3.750 3.750 4.298 -0.548 RESID 43 (M): C 177.680 177.680 176.766 0.914 RESID 43 (M): CA 59.730 59.730 58.040 1.690 RESID 43 (M): CB 32.700 32.700 32.081 0.619 RESID 43 (M): H 8.202 8.202 8.055 0.147 RESID 44 (E): N 110.924 110.924 116.580 -5.656 RESID 44 (E): HA 3.740 3.740 4.269 -0.529 RESID 44 (E): C 178.130 178.130 178.967 -0.837 RESID 44 (E): CA 59.400 59.400 58.272 1.129 RESID 44 (E): CB 29.550 29.550 29.945 -0.395 RESID 45 (Q): N 115.756 115.756 118.872 -3.116 RESID 45 (Q): HA 4.183 4.183 4.016 0.167 RESID 45 (Q): C 175.414 175.414 177.082 -1.668 RESID 45 (Q): CA 56.180 56.180 57.641 -1.461 RESID 45 (Q): CB 28.600 28.600 29.046 -0.446 RESID 45 (Q): H 7.516 7.516 7.483 0.033 RESID 46 (Y): N 117.860 117.860 118.468 -0.608 RESID 46 (Y): HA 4.663 4.663 4.437 0.226 RESID 46 (Y): C 175.500 175.500 176.987 -1.487 RESID 46 (Y): CA 58.486 58.486 59.126 -0.640 RESID 46 (Y): CB 41.470 41.470 38.153 3.317 RESID 46 (Y): H 6.996 6.996 7.145 -0.149 RESID 47 (D): N 121.683 121.683 123.132 -1.449 RESID 47 (D): HA 4.700 4.700 4.832 -0.132 RESID 47 (D): C 175.610 175.610 174.892 0.718 RESID 47 (D): CA 56.700 56.700 55.180 1.520 RESID 47 (D): CB 43.000 43.000 42.002 0.998 RESID 48 (V): N 118.628 118.628 116.966 1.662 RESID 48 (V): HA 5.034 5.034 4.904 0.130 RESID 48 (V): C 174.190 174.190 174.070 0.120 RESID 48 (V): CA 60.190 60.190 60.755 -0.565 RESID 48 (V): CB 36.100 36.100 35.290 0.810 RESID 48 (V): H 7.628 7.628 7.398 0.230 RESID 49 (L): N 128.190 128.190 124.519 3.671 RESID 49 (L): HA 5.603 5.603 5.404 0.199 RESID 49 (L): C 174.880 174.880 175.483 -0.603 RESID 49 (L): CA 52.240 52.240 53.895 -1.655 RESID 49 (L): CB 45.340 45.340 46.292 -0.952 RESID 49 (L): H 9.407 9.407 9.078 0.329 RESID 50 (I): N 124.550 124.550 121.142 3.408 RESID 50 (I): HA 5.700 5.700 5.167 0.533 RESID 50 (I): C 175.300 175.300 174.650 0.650 RESID 50 (I): CA 59.864 59.864 60.862 -0.998 RESID 50 (I): CB 40.250 40.250 40.977 -0.727 RESID 50 (I): H 9.238 9.238 9.251 -0.013 RESID 51 (L): N 127.460 127.460 128.144 -0.684 RESID 51 (L): HA 6.185 6.185 5.903 0.282 RESID 51 (L): C 174.544 174.544 176.072 -1.528 RESID 51 (L): CA 52.820 52.820 53.375 -0.555 RESID 51 (L): CB 43.637 43.637 46.408 -2.771 RESID 51 (L): H 9.228 9.228 9.077 0.151 RESID 52 (G): N 107.760 107.760 109.256 -1.496 RESID 52 (G): C 174.710 174.710 172.074 2.636 RESID 52 (G): CA 43.870 43.870 44.507 -0.637 RESID 52 (G): H 8.860 8.860 8.540 0.320 RESID 53 (I): N 123.890 123.890 116.531 7.359 RESID 53 (I): HA 5.270 5.270 4.892 0.378 RESID 53 (I): C 172.630 172.630 173.087 -0.457 RESID 53 (I): CA 56.680 56.680 56.860 -0.180 RESID 53 (I): CB 44.160 44.160 40.794 3.366 RESID 53 (I): H 8.458 8.458 7.888 0.570 RESID 54 (P): HA 5.388 5.388 4.921 0.467 RESID 54 (P): C 175.000 175.000 176.266 -1.266 RESID 54 (P): CA 61.600 61.600 61.589 0.011 RESID 54 (P): CB 32.300 32.300 32.840 -0.540 RESID 55 (T): N 112.754 112.754 118.819 -6.065 RESID 55 (T): HA 4.452 4.452 4.583 -0.131 RESID 55 (T): C 172.480 172.480 174.167 -1.687 RESID 55 (T): CA 62.350 62.350 63.091 -0.741 RESID 55 (T): CB 70.230 70.230 69.666 0.564 RESID 55 (T): H 6.523 6.523 8.084 -1.561 RESID 56 (W): N 130.044 130.044 128.007 2.037 RESID 56 (W): HA 2.715 2.715 4.494 -1.779 RESID 56 (W): C 172.890 172.890 175.719 -2.829 RESID 56 (W): CA 56.650 56.650 56.778 -0.128 RESID 56 (W): CB 33.000 33.000 30.806 2.194 RESID 56 (W): H 8.450 8.450 8.803 -0.353 RESID 57 (D): N 115.275 115.275 121.181 -5.906 RESID 57 (D): HA 4.352 4.352 3.901 0.451 RESID 57 (D): C 173.660 173.660 174.855 -1.195 RESID 57 (D): CA 56.230 56.230 55.191 1.039 RESID 57 (D): CB 40.170 40.170 39.768 0.402 RESID 58 (F): N 112.840 112.840 117.305 -4.465 RESID 58 (F): HA 3.324 3.324 3.659 -0.335 RESID 58 (F): C 175.730 175.730 176.058 -0.328 RESID 58 (F): CA 58.823 58.823 58.031 0.792 RESID 58 (F): CB 34.754 34.754 37.013 -2.259 RESID 58 (F): H 7.640 7.640 7.607 0.033 RESID 59 (G): N 104.940 104.940 106.216 -1.276 RESID 59 (G): C 173.750 173.750 174.615 -0.865 RESID 59 (G): CA 46.290 46.290 45.156 1.134 RESID 59 (G): H 8.024 8.024 8.796 -0.772 RESID 60 (E): N 120.045 120.045 119.611 0.434 RESID 60 (E): HA 4.413 4.413 4.473 -0.060 RESID 60 (E): C 176.050 176.050 176.142 -0.092 RESID 60 (E): CA 54.620 54.620 55.684 -1.064 RESID 60 (E): CB 30.610 30.610 31.051 -0.441 RESID 61 (I): N 120.790 120.790 121.625 -0.835 RESID 61 (I): HA 3.467 3.467 4.042 -0.575 RESID 61 (I): C 175.130 175.130 176.177 -1.047 RESID 61 (I): CA 61.547 61.547 61.481 0.066 RESID 61 (I): CB 38.850 38.850 38.775 0.075 RESID 61 (I): H 8.200 8.200 8.468 -0.268 RESID 62 (Q): N 124.520 124.520 123.149 1.371 RESID 62 (Q): HA 3.956 3.956 4.321 -0.365 RESID 62 (Q): C 177.160 177.160 177.180 -0.020 RESID 62 (Q): CA 57.610 57.610 56.697 0.913 RESID 62 (Q): CB 27.650 27.650 30.146 -2.496 RESID 62 (Q): H 5.667 5.667 8.704 -3.037 RESID 63 (E): N 124.570 124.570 126.268 -1.698 RESID 63 (E): HA 3.986 3.986 4.300 -0.314 RESID 63 (E): C 177.300 177.300 177.509 -0.209 RESID 63 (E): CA 60.720 60.720 58.763 1.957 RESID 63 (E): CB 30.120 30.120 29.372 0.748 RESID 64 (D): N 119.060 119.060 120.210 -1.150 RESID 64 (D): HA 4.620 4.620 4.575 0.045 RESID 64 (D): C 179.180 179.180 178.010 1.170 RESID 64 (D): CA 57.950 57.950 56.250 1.700 RESID 64 (D): CB 40.950 40.950 40.944 0.006 RESID 65 (W): N 121.070 121.070 121.948 -0.878 RESID 65 (W): HA 4.340 4.340 4.409 -0.069 RESID 65 (W): C 178.970 178.970 178.187 0.783 RESID 65 (W): CA 60.820 60.820 61.444 -0.624 RESID 65 (W): CB 30.400 30.400 29.922 0.478 RESID 65 (W): H 7.350 7.350 7.889 -0.539 RESID 66 (E): N 120.900 120.900 118.103 2.797 RESID 66 (E): HA 3.840 3.840 3.874 -0.034 RESID 66 (E): C 178.750 178.750 179.065 -0.315 RESID 66 (E): CA 60.000 60.000 59.399 0.601 RESID 66 (E): CB 28.860 28.860 29.219 -0.359 RESID 67 (A): N 119.130 119.130 119.706 -0.576 RESID 67 (A): HA 4.253 4.253 4.271 -0.018 RESID 67 (A): C 179.410 179.410 179.092 0.318 RESID 67 (A): CA 54.580 54.580 54.637 -0.057 RESID 67 (A): CB 18.810 18.810 18.941 -0.131 RESID 67 (A): H 7.640 7.640 7.616 0.024 RESID 68 (V): N 106.845 106.845 112.051 -5.206 RESID 68 (V): HA 4.810 4.810 4.502 0.308 RESID 68 (V): C 176.750 176.750 176.903 -0.153 RESID 68 (V): CA 59.610 59.610 62.549 -2.939 RESID 68 (V): CB 32.620 32.620 32.587 0.033 RESID 68 (V): H 7.219 7.219 7.554 -0.335 RESID 69 (W): N 127.630 127.630 124.020 3.610 RESID 69 (W): HA 4.238 4.238 4.254 -0.016 RESID 69 (W): C 178.670 178.670 177.079 1.591 RESID 69 (W): CA 61.220 61.220 62.588 -1.368 RESID 69 (W): CB 31.630 31.630 29.856 1.774 RESID 69 (W): H 7.832 7.832 8.444 -0.612 RESID 70 (D): N 114.544 114.544 118.334 -3.790 RESID 70 (D): HA 4.522 4.522 4.447 0.075 RESID 70 (D): C 178.670 178.670 178.989 -0.319 RESID 70 (D): CA 56.000 56.000 57.245 -1.245 RESID 70 (D): CB 39.850 39.850 40.967 -1.117 RESID 71 (Q): N 120.040 120.040 119.317 0.723 RESID 71 (Q): HA 4.184 4.184 4.132 0.052 RESID 71 (Q): C 178.910 178.910 178.828 0.082 RESID 71 (Q): CA 57.610 57.610 58.344 -0.734 RESID 71 (Q): CB 29.100 29.100 28.884 0.216 RESID 71 (Q): H 7.995 7.995 7.743 0.252 RESID 72 (L): N 117.400 117.400 118.874 -1.474 RESID 72 (L): HA 3.813 3.813 4.012 -0.199 RESID 72 (L): C 178.650 178.650 178.308 0.342 RESID 72 (L): CA 57.200 57.200 57.278 -0.078 RESID 72 (L): CB 41.410 41.410 41.284 0.126 RESID 72 (L): H 7.450 7.450 7.696 -0.246 RESID 73 (D): N 115.750 115.750 118.560 -2.810 RESID 73 (D): HA 4.168 4.168 4.427 -0.259 RESID 73 (D): C 177.560 177.560 177.335 0.225 RESID 73 (D): CA 57.400 57.400 56.726 0.674 RESID 73 (D): CB 40.100 40.100 41.210 -1.110 RESID 74 (D): N 117.223 117.223 119.846 -2.623 RESID 74 (D): HA 4.703 4.703 4.588 0.115 RESID 74 (D): C 176.388 176.388 177.037 -0.649 RESID 74 (D): CA 54.500 54.500 55.004 -0.504 RESID 74 (D): CB 41.700 41.700 41.579 0.121 RESID 75 (L): N 118.316 118.316 119.524 -1.208 RESID 75 (L): HA 4.285 4.285 4.371 -0.086 RESID 75 (L): C 176.820 176.820 175.867 0.953 RESID 75 (L): CA 54.400 54.400 54.453 -0.053 RESID 75 (L): CB 43.280 43.280 42.467 0.813 RESID 75 (L): H 6.960 6.960 7.281 -0.321 RESID 76 (N): N 123.045 123.045 118.239 4.806 RESID 76 (N): HA 4.890 4.890 4.771 0.119 RESID 76 (N): C 174.950 174.950 174.768 0.182 RESID 76 (N): CA 52.050 52.050 52.732 -0.682 RESID 76 (N): CB 37.500 37.500 38.496 -0.996 RESID 76 (N): H 9.890 9.890 8.788 1.102 RESID 77 (L): N 123.494 123.494 123.434 0.060 RESID 77 (L): HA 4.370 4.370 4.540 -0.170 RESID 77 (L): C 175.040 175.040 176.328 -1.288 RESID 77 (L): CA 52.250 52.250 53.859 -1.609 RESID 77 (L): CB 42.900 42.900 42.405 0.495 RESID 77 (L): H 8.730 8.730 8.108 0.622 RESID 78 (E): N 120.870 120.870 121.496 -0.626 RESID 78 (E): HA 3.900 3.900 4.376 -0.476 RESID 78 (E): C 178.660 178.660 177.824 0.836 RESID 78 (E): CA 58.760 58.760 57.652 1.108 RESID 78 (E): CB 29.400 29.400 29.274 0.126 RESID 79 (G): N 113.240 113.240 113.965 -0.725 RESID 79 (G): C 174.460 174.460 174.551 -0.091 RESID 79 (G): CA 45.430 45.430 45.311 0.119 RESID 79 (G): H 8.474 8.474 8.778 -0.304 RESID 80 (K): N 120.295 120.295 120.056 0.239 RESID 80 (K): HA 4.358 4.358 4.482 -0.124 RESID 80 (K): C 175.360 175.360 176.250 -0.890 RESID 80 (K): CA 56.970 56.970 56.243 0.727 RESID 80 (K): CB 33.200 33.200 33.759 -0.559 RESID 81 (I): N 122.400 122.400 122.946 -0.546 RESID 81 (I): HA 4.793 4.793 4.619 0.174 RESID 81 (I): C 174.760 174.760 175.503 -0.743 RESID 81 (I): CA 59.830 59.830 61.547 -1.716 RESID 81 (I): CB 38.700 38.700 38.817 -0.117 RESID 81 (I): H 7.400 7.400 7.924 -0.524 RESID 82 (V): N 127.840 127.840 125.684 2.156 RESID 82 (V): HA 5.262 5.262 5.094 0.168 RESID 82 (V): C 172.724 172.724 174.317 -1.593 RESID 82 (V): CA 60.410 60.410 60.196 0.214 RESID 82 (V): CB 35.400 35.400 35.285 0.115 RESID 82 (V): H 8.790 8.790 8.865 -0.075 RESID 83 (A): N 131.347 131.347 129.870 1.477 RESID 83 (A): HA 5.382 5.382 5.344 0.038 RESID 83 (A): C 175.750 175.750 176.338 -0.588 RESID 83 (A): CA 49.870 49.870 50.123 -0.253 RESID 83 (A): CB 23.450 23.450 21.519 1.931 RESID 83 (A): H 9.300 9.300 9.003 0.297 RESID 84 (L): N 124.200 124.200 126.283 -2.083 RESID 84 (L): HA 5.520 5.520 5.704 -0.184 RESID 84 (L): C 175.760 175.760 176.797 -1.037 RESID 84 (L): CA 53.500 53.500 53.778 -0.278 RESID 84 (L): CB 44.900 44.900 43.448 1.452 RESID 84 (L): H 10.287 10.287 9.079 1.208 RESID 85 (Y): N 115.912 115.912 118.842 -2.930 RESID 85 (Y): HA 4.960 4.960 5.264 -0.304 RESID 85 (Y): C 172.372 172.372 173.635 -1.263 RESID 85 (Y): CA 56.100 56.100 55.203 0.897 RESID 85 (Y): CB 43.030 43.030 41.400 1.630 RESID 85 (Y): H 9.257 9.257 8.628 0.629 RESID 86 (G): N 107.800 107.800 105.895 1.905 RESID 86 (G): C 170.330 170.330 171.523 -1.193 RESID 86 (G): CA 44.370 44.370 44.665 -0.295 RESID 86 (G): H 9.027 9.027 8.615 0.412 RESID 87 (L): N 123.458 123.458 117.846 5.612 RESID 87 (L): HA 5.465 5.465 5.197 0.268 RESID 87 (L): C 178.100 178.100 175.996 2.104 RESID 87 (L): CA 53.590 53.590 52.714 0.876 RESID 87 (L): CB 45.340 45.340 45.257 0.083 RESID 87 (L): H 6.580 6.580 7.870 -1.290 RESID 88 (G): N 108.966 108.966 107.131 1.835 RESID 88 (G): C 172.820 172.820 171.790 1.030 RESID 88 (G): CA 46.660 46.660 45.594 1.066 RESID 88 (G): H 8.070 8.070 7.921 0.149 RESID 89 (D): N 121.150 121.150 117.144 4.006 RESID 89 (D): HA 5.246 5.246 5.240 0.006 RESID 89 (D): C 176.220 176.220 176.194 0.026 RESID 89 (D): CA 52.470 52.470 52.958 -0.488 RESID 89 (D): CB 42.480 42.480 43.963 -1.483 RESID 90 (Q): N 123.970 123.970 123.015 0.955 RESID 90 (Q): HA 3.488 3.488 4.058 -0.570 RESID 90 (Q): C 173.646 173.646 176.122 -2.476 RESID 90 (Q): CA 58.310 58.310 57.561 0.749 RESID 90 (Q): CB 28.210 28.210 28.525 -0.315 RESID 90 (Q): H 8.623 8.623 8.686 -0.063 RESID 91 (L): N 118.017 118.017 119.268 -1.251 RESID 91 (L): HA 4.375 4.375 4.152 0.223 RESID 91 (L): C 180.160 180.160 178.473 1.687 RESID 91 (L): CA 56.060 56.060 56.336 -0.276 RESID 91 (L): CB 41.550 41.550 42.067 -0.517 RESID 91 (L): H 7.046 7.046 8.809 -1.763 RESID 92 (G): N 110.028 110.028 104.671 5.357 RESID 92 (G): C 174.912 174.912 174.436 0.476 RESID 92 (G): CA 46.180 46.180 45.500 0.680 RESID 92 (G): H 9.238 9.238 8.900 0.338 RESID 93 (Y): N 115.910 115.910 119.105 -3.195 RESID 93 (Y): HA 5.009 5.009 5.399 -0.390 RESID 93 (Y): C 176.850 176.850 176.803 0.047 RESID 93 (Y): CA 56.730 56.730 56.100 0.630 RESID 93 (Y): CB 38.130 38.130 38.255 -0.124 RESID 93 (Y): H 6.962 6.962 7.685 -0.723 RESID 94 (G): N 111.630 111.630 110.753 0.877 RESID 94 (G): C 177.777 177.777 175.767 2.010 RESID 94 (G): CA 50.030 50.030 47.486 2.544 RESID 94 (G): H 7.835 7.835 8.062 -0.227 RESID 95 (E): N 122.450 122.450 119.946 2.504 RESID 95 (E): HA 3.918 3.918 3.893 0.025 RESID 95 (E): C 175.300 175.300 176.738 -1.438 RESID 95 (E): CA 58.100 58.100 58.717 -0.617 RESID 95 (E): CB 27.511 27.511 28.064 -0.553 RESID 96 (W): N 118.790 118.790 116.884 1.906 RESID 96 (W): HA 5.444 5.444 4.937 0.507 RESID 96 (W): C 179.280 179.280 175.948 3.332 RESID 96 (W): CA 57.015 57.015 55.873 1.142 RESID 96 (W): CB 30.020 30.020 30.308 -0.288 RESID 96 (W): H 8.070 8.070 8.097 -0.027 RESID 97 (F): N 128.067 128.067 123.613 4.454 RESID 97 (F): HA 5.305 5.305 4.348 0.957 RESID 97 (F): C 173.227 173.227 176.029 -2.802 RESID 97 (F): CA 56.720 56.720 59.411 -2.691 RESID 97 (F): CB 39.940 39.940 39.483 0.458 RESID 97 (F): H 7.165 7.165 8.329 -1.164 RESID 98 (L): N 114.306 114.306 124.339 -10.033 RESID 98 (L): HA 3.490 3.490 3.637 -0.147 RESID 98 (L): C 179.365 179.365 177.209 2.156 RESID 98 (L): CA 55.460 55.460 55.457 0.003 RESID 98 (L): CB 38.230 38.230 38.811 -0.581 RESID 98 (L): H 7.453 7.453 8.703 -1.250 RESID 99 (D): N 122.354 122.354 120.834 1.520 RESID 99 (D): HA 3.933 3.933 4.347 -0.414 RESID 99 (D): C 178.800 178.800 177.242 1.558 RESID 99 (D): CA 59.180 59.180 57.614 1.566 RESID 99 (D): CB 40.430 40.430 41.348 -0.918 RESID 100 (A): N 118.568 118.568 121.698 -3.130 RESID 100 (A): HA 3.840 3.840 4.063 -0.223 RESID 100 (A): C 178.500 178.500 179.109 -0.609 RESID 100 (A): CA 54.916 54.916 55.071 -0.155 RESID 100 (A): CB 19.660 19.660 18.506 1.154 RESID 100 (A): H 8.682 8.682 7.862 0.820 RESID 101 (L): N 118.815 118.815 120.634 -1.819 RESID 101 (L): HA 3.680 3.680 3.942 -0.262 RESID 101 (L): C 178.930 178.930 178.784 0.146 RESID 101 (L): CA 57.700 57.700 57.783 -0.083 RESID 101 (L): CB 42.400 42.400 41.520 0.880 RESID 101 (L): H 6.637 6.637 7.315 -0.678 RESID 102 (G): N 103.700 103.700 106.329 -2.629 RESID 102 (G): C 175.530 175.530 176.159 -0.629 RESID 102 (G): CA 48.000 48.000 47.265 0.735 RESID 102 (G): H 7.330 7.330 7.978 -0.648 RESID 103 (M): N 120.330 120.330 121.497 -1.167 RESID 103 (M): HA 4.254 4.254 4.221 0.033 RESID 103 (M): C 179.688 179.688 178.638 1.050 RESID 103 (M): CA 59.615 59.615 59.462 0.153 RESID 103 (M): CB 33.290 33.290 32.629 0.661 RESID 103 (M): H 8.407 8.407 7.955 0.452 RESID 104 (L): N 123.450 123.450 120.113 3.337 RESID 104 (L): HA 4.196 4.196 3.727 0.469 RESID 104 (L): C 177.620 177.620 178.801 -1.181 RESID 104 (L): CA 57.970 57.970 57.828 0.142 RESID 104 (L): CB 41.300 41.300 41.429 -0.129 RESID 104 (L): H 8.330 8.330 8.561 -0.231 RESID 105 (H): N 119.040 119.040 119.091 -0.051 RESID 105 (H): HA 3.877 3.877 4.057 -0.180 RESID 105 (H): C 177.100 177.100 177.037 0.063 RESID 105 (H): CA 60.970 60.970 60.628 0.342 RESID 105 (H): CB 28.593 28.593 29.689 -1.095 RESID 105 (H): H 8.050 8.050 8.410 -0.360 RESID 106 (D): N 119.950 119.950 119.588 0.362 RESID 106 (D): HA 4.330 4.330 4.484 -0.154 RESID 106 (D): C 179.300 179.300 178.413 0.887 RESID 106 (D): CA 57.810 57.810 56.725 1.085 RESID 106 (D): CB 40.400 40.400 41.208 -0.808 RESID 107 (K): N 122.060 122.060 120.046 2.014 RESID 107 (K): HA 4.133 4.133 4.067 0.066 RESID 107 (K): C 178.100 178.100 178.262 -0.162 RESID 107 (K): CA 58.200 58.200 58.483 -0.283 RESID 107 (K): CB 32.360 32.360 32.197 0.163 RESID 108 (L): N 115.610 115.610 115.522 0.088 RESID 108 (L): HA 4.068 4.068 4.430 -0.362 RESID 108 (L): C 178.866 178.866 177.979 0.887 RESID 108 (L): CA 55.954 55.954 55.547 0.407 RESID 108 (L): CB 42.160 42.160 42.508 -0.348 RESID 108 (L): H 7.828 7.828 8.123 -0.295 RESID 109 (S): N 116.362 116.362 116.271 0.091 RESID 109 (S): HA 4.299 4.299 4.279 0.020 RESID 109 (S): C 175.660 175.660 176.622 -0.962 RESID 109 (S): CA 62.350 62.350 61.243 1.107 RESID 109 (S): CB 62.815 62.815 63.000 -0.185 RESID 109 (S): H 8.278 8.278 8.570 -0.292 RESID 110 (T): N 110.230 110.230 116.156 -5.926 RESID 110 (T): HA 4.615 4.615 4.246 0.369 RESID 110 (T): C 175.990 175.990 175.508 0.482 RESID 110 (T): CA 62.090 62.090 64.045 -1.955 RESID 110 (T): CB 68.800 68.800 68.967 -0.167 RESID 110 (T): H 7.211 7.211 7.773 -0.562 RESID 111 (K): N 119.900 119.900 119.787 0.113 RESID 111 (K): HA 4.512 4.512 4.341 0.171 RESID 111 (K): C 176.916 176.916 176.478 0.438 RESID 111 (K): CA 55.654 55.654 55.477 0.177 RESID 111 (K): CB 30.843 30.843 32.166 -1.323 RESID 112 (G): N 107.910 107.910 107.955 -0.045 RESID 112 (G): C 176.250 176.250 173.989 2.261 RESID 112 (G): CA 47.040 47.040 45.598 1.442 RESID 112 (G): H 8.366 8.366 7.646 0.720 RESID 113 (V): N 113.530 113.530 116.190 -2.660 RESID 113 (V): HA 4.474 4.474 4.523 -0.049 RESID 113 (V): C 174.630 174.630 174.719 -0.089 RESID 113 (V): CA 59.450 59.450 60.657 -1.206 RESID 113 (V): CB 32.550 32.550 33.239 -0.689 RESID 113 (V): H 6.903 6.903 6.930 -0.027 RESID 114 (K): N 123.020 123.020 119.222 3.798 RESID 114 (K): HA 4.505 4.505 4.497 0.008 RESID 114 (K): C 175.000 175.000 174.908 0.092 RESID 114 (K): CA 54.200 54.200 54.382 -0.182 RESID 114 (K): CB 33.340 33.340 34.600 -1.260 RESID 115 (F): N 123.290 123.290 120.773 2.517 RESID 115 (F): HA 5.713 5.713 5.725 -0.012 RESID 115 (F): C 177.605 177.605 176.446 1.159 RESID 115 (F): CA 58.610 58.610 56.793 1.817 RESID 115 (F): CB 41.000 41.000 41.557 -0.557 RESID 115 (F): H 8.494 8.494 8.414 0.080 RESID 116 (V): N 115.790 115.790 115.438 0.352 RESID 116 (V): HA 4.492 4.492 4.372 0.120 RESID 116 (V): C 175.414 175.414 175.979 -0.565 RESID 116 (V): CA 58.986 58.986 59.390 -0.404 RESID 116 (V): CB 34.100 34.100 34.497 -0.397 RESID 116 (V): H 8.889 8.889 8.551 0.338 RESID 117 (G): N 108.300 108.300 107.982 0.318 RESID 117 (G): C 176.180 176.180 174.697 1.483 RESID 117 (G): CA 47.800 47.800 45.496 2.304 RESID 117 (G): H 9.810 9.810 8.638 1.172 RESID 118 (Y): N 120.050 120.050 119.488 0.562 RESID 118 (Y): HA 4.954 4.954 4.781 0.173 RESID 118 (Y): C 177.450 177.450 176.030 1.420 RESID 118 (Y): CA 56.240 56.240 57.371 -1.131 RESID 118 (Y): CB 36.110 36.110 39.096 -2.986 RESID 118 (Y): H 8.592 8.592 7.523 1.069 RESID 119 (W): N 125.500 125.500 121.817 3.683 RESID 119 (W): HA 6.028 6.028 5.118 0.910 RESID 119 (W): C 173.090 173.090 174.199 -1.109 RESID 119 (W): CA 53.900 53.900 54.350 -0.450 RESID 119 (W): CB 36.250 36.250 32.996 3.254 RESID 119 (W): H 7.926 7.926 8.175 -0.249 RESID 120 (P): HA 4.810 4.810 4.715 0.095 RESID 120 (P): CA 63.680 63.680 62.661 1.019 RESID 120 (P): CB 32.250 32.250 32.741 -0.491 RESID 121 (T): N 109.114 109.114 110.723 -1.609 RESID 121 (T): HA 4.142 4.142 3.581 0.561 RESID 121 (T): C 176.300 176.300 175.525 0.775 RESID 121 (T): CA 61.230 61.230 62.836 -1.606 RESID 121 (T): CB 69.890 69.890 68.681 1.209 RESID 121 (T): H 7.356 7.356 8.336 -0.980 RESID 122 (E): N 123.980 123.980 122.546 1.434 RESID 122 (E): HA 4.238 4.238 4.128 0.110 RESID 122 (E): C 177.830 177.830 177.832 -0.002 RESID 122 (E): CA 58.230 58.230 58.395 -0.165 RESID 122 (E): CB 29.770 29.770 29.943 -0.173 RESID 123 (G): N 114.570 114.570 112.671 1.899 RESID 123 (G): C 173.700 173.700 174.297 -0.597 RESID 123 (G): CA 45.400 45.400 45.382 0.019 RESID 123 (G): H 9.181 9.181 8.810 0.371 RESID 124 (Y): N 118.923 118.923 119.816 -0.893 RESID 124 (Y): HA 5.310 5.310 4.698 0.612 RESID 124 (Y): C 175.680 175.680 174.907 0.773 RESID 124 (Y): CA 56.470 56.470 58.006 -1.536 RESID 124 (Y): CB 41.000 41.000 40.332 0.668 RESID 124 (Y): H 7.877 7.877 7.767 0.110 RESID 125 (E): N 124.890 124.890 122.819 2.071 RESID 125 (E): HA 4.700 4.700 4.597 0.103 RESID 125 (E): C 172.880 172.880 175.269 -2.389 RESID 125 (E): CA 55.430 55.430 55.601 -0.171 RESID 125 (E): CB 31.420 31.420 31.681 -0.261 RESID 126 (F): N 119.166 119.166 120.433 -1.267 RESID 126 (F): HA 4.809 4.809 4.547 0.262 RESID 126 (F): C 173.750 173.750 174.687 -0.937 RESID 126 (F): CA 56.790 56.790 58.248 -1.458 RESID 126 (F): CB 40.050 40.050 39.170 0.880 RESID 126 (F): H 7.716 7.716 8.032 -0.316 RESID 127 (T): N 106.800 106.800 115.598 -8.798 RESID 127 (T): HA 4.400 4.400 3.416 0.984 RESID 127 (T): C 175.300 175.300 174.018 1.282 RESID 127 (T): CA 61.100 61.100 62.542 -1.442 RESID 127 (T): CB 70.600 70.600 67.891 2.709 RESID 127 (T): H 7.220 7.220 6.478 0.742 RESID 128 (S): N 118.360 118.360 115.658 2.702 RESID 128 (S): HA 4.680 4.680 4.536 0.144 RESID 128 (S): C 175.720 175.720 174.060 1.660 RESID 128 (S): CA 56.250 56.250 57.029 -0.778 RESID 128 (S): CB 65.635 65.635 64.208 1.427 RESID 128 (S): H 7.411 7.411 8.150 -0.739 RESID 129 (P): HA 4.775 4.775 4.572 0.203 RESID 129 (P): CA 62.500 62.500 64.212 -1.712 RESID 129 (P): CB 32.400 32.400 32.189 0.211 RESID 130 (K): N 122.014 122.014 119.557 2.457 RESID 130 (K): HA 4.233 4.233 4.398 -0.165 RESID 130 (K): CA 61.700 61.700 58.264 3.436 RESID 130 (K): CB 30.570 30.570 31.016 -0.446 RESID 131 (P): HA 4.518 4.518 4.494 0.024 RESID 131 (P): C 174.000 174.000 175.127 -1.127 RESID 131 (P): CA 64.700 64.700 62.569 2.131 RESID 131 (P): CB 31.200 31.200 30.120 1.080 RESID 132 (V): N 113.260 113.260 116.682 -3.422 RESID 132 (V): HA 5.200 5.200 4.878 0.322 RESID 132 (V): C 175.210 175.210 174.851 0.359 RESID 132 (V): CA 59.620 59.620 60.235 -0.615 RESID 132 (V): CB 34.980 34.980 36.082 -1.102 RESID 132 (V): H 6.697 6.697 7.519 -0.822 RESID 133 (I): N 119.940 119.940 118.193 1.747 RESID 133 (I): HA 4.380 4.380 4.504 -0.124 RESID 133 (I): C 175.440 175.440 175.242 0.198 RESID 133 (I): CA 60.450 60.450 58.970 1.480 RESID 133 (I): CB 42.100 42.100 40.050 2.050 RESID 133 (I): H 8.756 8.756 8.650 0.106 RESID 134 (A): N 122.632 122.632 123.926 -1.294 RESID 134 (A): HA 3.960 3.960 3.920 0.040 RESID 134 (A): C 178.312 178.312 177.238 1.074 RESID 134 (A): CA 53.080 53.080 54.610 -1.530 RESID 134 (A): CB 16.836 16.836 17.241 -0.405 RESID 134 (A): H 8.523 8.523 8.508 0.015 RESID 135 (D): N 117.366 117.366 122.729 -5.363 RESID 135 (D): HA 4.252 4.252 4.670 -0.418 RESID 135 (D): C 176.387 176.387 176.642 -0.255 RESID 135 (D): CA 55.210 55.210 53.364 1.846 RESID 135 (D): CB 39.700 39.700 41.257 -1.556 RESID 136 (G): N 104.310 104.310 108.071 -3.761 RESID 136 (G): C 174.922 174.922 174.973 -0.051 RESID 136 (G): CA 45.100 45.100 45.370 -0.270 RESID 136 (G): H 7.610 7.610 8.314 -0.704 RESID 137 (Q): N 118.784 118.784 117.826 0.958 RESID 137 (Q): HA 4.055 4.055 4.451 -0.396 RESID 137 (Q): C 176.390 176.390 175.463 0.927 RESID 137 (Q): CA 57.640 57.640 55.798 1.842 RESID 137 (Q): CB 30.230 30.230 30.241 -0.011 RESID 137 (Q): H 7.870 7.870 7.868 0.002 RESID 138 (L): N 118.040 118.040 115.875 2.165 RESID 138 (L): HA 4.987 4.987 5.032 -0.045 RESID 138 (L): C 175.913 175.913 175.038 0.875 RESID 138 (L): CA 53.600 53.600 53.207 0.393 RESID 138 (L): CB 46.400 46.400 44.967 1.433 RESID 138 (L): H 7.356 7.356 7.189 0.167 RESID 139 (F): N 119.060 119.060 119.512 -0.452 RESID 139 (F): HA 5.310 5.310 4.911 0.399 RESID 139 (F): C 178.780 178.780 177.498 1.282 RESID 139 (F): CA 56.850 56.850 56.977 -0.127 RESID 139 (F): CB 43.460 43.460 39.948 3.512 RESID 139 (F): H 10.094 10.094 8.897 1.197 RESID 140 (V): N 109.690 109.690 114.528 -4.838 RESID 140 (V): HA 3.481 3.481 3.402 0.079 RESID 140 (V): C 172.790 172.790 175.445 -2.655 RESID 140 (V): CA 62.000 62.000 63.395 -1.395 RESID 140 (V): CB 30.550 30.550 30.912 -0.362 RESID 140 (V): H 7.470 7.470 8.089 -0.619 RESID 141 (G): N 107.060 107.060 105.295 1.765 RESID 141 (G): C 171.513 171.513 172.450 -0.937 RESID 141 (G): CA 45.430 45.430 44.533 0.897 RESID 141 (G): H 7.137 7.137 7.297 -0.160 RESID 142 (L): N 117.863 117.863 120.529 -2.666 RESID 142 (L): HA 2.975 2.975 4.040 -1.065 RESID 142 (L): C 173.640 173.640 175.106 -1.466 RESID 142 (L): CA 55.920 55.920 54.512 1.408 RESID 142 (L): CB 37.550 37.550 42.270 -4.720 RESID 142 (L): H 7.517 7.517 7.659 -0.142 RESID 143 (A): N 126.990 126.990 128.941 -1.951 RESID 143 (A): HA 4.277 4.277 4.332 -0.055 RESID 143 (A): C 175.730 175.730 175.830 -0.100 RESID 143 (A): CA 49.440 49.440 50.280 -0.840 RESID 143 (A): CB 23.310 23.310 19.395 3.915 RESID 143 (A): H 5.186 5.186 8.155 -2.969 RESID 144 (L): N 125.477 125.477 123.549 1.928 RESID 144 (L): HA 4.780 4.780 4.581 0.199 RESID 144 (L): C 174.473 174.473 174.982 -0.509 RESID 144 (L): CA 53.240 53.240 53.711 -0.471 RESID 144 (L): CB 45.300 45.300 45.257 0.043 RESID 144 (L): H 8.758 8.758 8.218 0.540 RESID 145 (D): N 118.915 118.915 118.782 0.133 RESID 145 (D): HA 5.532 5.532 5.164 0.368 RESID 145 (D): C 176.470 176.470 176.249 0.221 RESID 145 (D): CA 52.630 52.630 53.236 -0.606 RESID 145 (D): CB 43.000 43.000 44.014 -1.014 RESID 146 (E): N 124.813 124.813 125.034 -0.221 RESID 146 (E): HA 4.376 4.376 4.522 -0.146 RESID 146 (E): C 177.290 177.290 176.519 0.771 RESID 146 (E): CA 56.120 56.120 55.911 0.209 RESID 146 (E): CB 30.150 30.150 29.191 0.959 RESID 147 (T): N 118.328 118.328 113.633 4.695 RESID 147 (T): HA 4.200 4.200 4.586 -0.386 RESID 147 (T): C 175.683 175.683 174.437 1.246 RESID 147 (T): CA 66.250 66.250 62.872 3.378 RESID 147 (T): CB 69.600 69.600 69.621 -0.021 RESID 147 (T): H 8.562 8.562 8.993 -0.431 RESID 148 (N): N 115.550 115.550 118.331 -2.781 RESID 148 (N): HA 4.987 4.987 4.828 0.159 RESID 148 (N): C 175.870 175.870 175.593 0.277 RESID 148 (N): CA 53.700 53.700 54.069 -0.369 RESID 148 (N): CB 41.880 41.880 39.842 2.038 RESID 148 (N): H 9.118 9.118 8.470 0.648 RESID 149 (Q): N 117.400 117.400 119.824 -2.424 RESID 149 (Q): HA 4.843 4.843 4.252 0.591 RESID 149 (Q): C 177.780 177.780 177.162 0.618 RESID 149 (Q): CA 53.900 53.900 55.785 -1.885 RESID 149 (Q): CB 29.300 29.300 28.105 1.195 RESID 149 (Q): H 7.555 7.555 8.444 -0.889 RESID 150 (Y): N 120.674 120.674 116.003 4.671 RESID 150 (Y): HA 4.528 4.528 4.258 0.270 RESID 150 (Y): C 177.830 177.830 176.679 1.151 RESID 150 (Y): CA 58.487 58.487 58.689 -0.202 RESID 150 (Y): CB 36.600 36.600 36.721 -0.121 RESID 150 (Y): H 6.983 6.983 7.665 -0.682 RESID 151 (D): N 120.810 120.810 119.802 1.008 RESID 151 (D): HA 4.515 4.515 4.678 -0.163 RESID 151 (D): C 176.400 176.400 177.283 -0.883 RESID 151 (D): CA 55.400 55.400 55.987 -0.587 RESID 151 (D): CB 39.080 39.080 41.548 -2.468 RESID 152 (L): N 118.083 118.083 112.429 5.654 RESID 152 (L): HA 4.676 4.676 4.734 -0.058 RESID 152 (L): C 178.470 178.470 177.807 0.663 RESID 152 (L): CA 54.600 54.600 55.598 -0.998 RESID 152 (L): CB 42.600 42.600 43.130 -0.530 RESID 152 (L): H 7.453 7.453 7.692 -0.239 RESID 153 (S): N 116.407 116.407 118.760 -2.353 RESID 153 (S): HA 3.960 3.960 3.959 0.001 RESID 153 (S): C 174.590 174.590 175.823 -1.233 RESID 153 (S): CA 63.400 63.400 63.222 0.178 RESID 153 (S): CB 63.100 63.100 62.866 0.234 RESID 153 (S): H 7.360 7.360 8.550 -1.190 RESID 154 (D): N 121.960 121.960 120.386 1.574 RESID 154 (D): HA 4.310 4.310 4.348 -0.037 RESID 154 (D): C 178.640 178.640 177.780 0.860 RESID 154 (D): CA 59.000 59.000 57.406 1.594 RESID 154 (D): CB 39.570 39.570 40.918 -1.348 RESID 155 (E): N 121.310 121.310 118.832 2.478 RESID 155 (E): HA 4.185 4.185 4.111 0.074 RESID 155 (E): C 179.600 179.600 178.895 0.705 RESID 155 (E): CA 59.450 59.450 58.890 0.560 RESID 155 (E): CB 29.400 29.400 29.630 -0.230 RESID 156 (R): N 121.394 121.394 120.048 1.346 RESID 156 (R): HA 4.300 4.300 4.261 0.039 RESID 156 (R): C 177.330 177.330 178.968 -1.638 RESID 156 (R): CA 60.460 60.460 58.955 1.505 RESID 156 (R): CB 30.760 30.760 30.381 0.379 RESID 157 (I): N 118.390 118.390 120.893 -2.503 RESID 157 (I): HA 3.434 3.434 3.718 -0.284 RESID 157 (I): C 178.814 178.814 177.574 1.240 RESID 157 (I): CA 66.694 66.694 66.264 0.430 RESID 157 (I): CB 38.853 38.853 37.964 0.889 RESID 157 (I): H 8.966 8.966 8.388 0.578 RESID 158 (Q): N 120.060 120.060 118.909 1.151 RESID 158 (Q): HA 3.956 3.956 3.969 -0.013 RESID 158 (Q): C 178.843 178.843 178.531 0.312 RESID 158 (Q): CA 60.600 60.600 59.330 1.270 RESID 158 (Q): CB 28.390 28.390 28.201 0.189 RESID 158 (Q): H 8.394 8.394 7.923 0.471 RESID 159 (S): N 115.613 115.613 117.014 -1.401 RESID 159 (S): HA 4.455 4.455 4.329 0.126 RESID 159 (S): C 177.330 177.330 176.703 0.627 RESID 159 (S): CA 62.400 62.400 61.109 1.291 RESID 159 (S): CB 63.760 63.760 63.280 0.480 RESID 159 (S): H 8.460 8.460 7.931 0.529 RESID 160 (W): N 126.820 126.820 124.852 1.968 RESID 160 (W): HA 4.465 4.465 4.148 0.317 RESID 160 (W): C 178.050 178.050 177.481 0.569 RESID 160 (W): CA 62.700 62.700 61.777 0.923 RESID 160 (W): CB 29.360 29.360 29.339 0.021 RESID 160 (W): H 9.318 9.318 8.380 0.938 RESID 161 (C): N 116.750 116.750 117.898 -1.148 RESID 161 (C): HA 3.883 3.883 3.712 0.171 RESID 161 (C): C 176.270 176.270 177.030 -0.760 RESID 161 (C): CA 65.360 65.360 64.302 1.058 RESID 161 (C): CB 27.880 27.880 26.986 0.894 RESID 161 (C): H 8.950 8.950 9.055 -0.105 RESID 162 (E): N 118.096 118.096 118.859 -0.763 RESID 162 (E): HA 3.930 3.930 4.045 -0.115 RESID 162 (E): C 178.680 178.680 177.826 0.854 RESID 162 (E): CA 59.730 59.730 58.861 0.869 RESID 162 (E): CB 29.430 29.430 29.500 -0.070 RESID 163 (Q): N 120.790 120.790 117.968 2.822 RESID 163 (Q): HA 4.177 4.177 4.125 0.051 RESID 163 (Q): C 179.690 179.690 177.994 1.696 RESID 163 (Q): CA 59.540 59.540 58.166 1.374 RESID 163 (Q): CB 29.000 29.000 28.971 0.029 RESID 163 (Q): H 8.205 8.205 7.532 0.673 RESID 164 (I): N 114.860 114.860 119.020 -4.160 RESID 164 (I): HA 4.043 4.043 3.849 0.194 RESID 164 (I): C 178.680 178.680 177.317 1.363 RESID 164 (I): CA 66.210 66.210 64.026 2.184 RESID 164 (I): CB 37.700 37.700 37.616 0.084 RESID 164 (I): H 9.005 9.005 7.968 1.037 RESID 165 (L): N 123.900 123.900 116.072 7.828 RESID 165 (L): HA 4.150 4.150 4.186 -0.036 RESID 165 (L): C 180.520 180.520 177.436 3.084 RESID 165 (L): CA 58.300 58.300 57.249 1.051 RESID 165 (L): CB 41.050 41.050 41.209 -0.159 RESID 165 (L): H 7.825 7.825 8.117 -0.292 RESID 166 (N): N 120.112 120.112 118.069 2.043 RESID 166 (N): HA 4.583 4.583 4.742 -0.159 RESID 166 (N): C 178.440 178.440 177.200 1.240 RESID 166 (N): CA 56.420 56.420 55.977 0.443 RESID 166 (N): CB 38.420 38.420 39.676 -1.256 RESID 166 (N): H 7.760 7.760 7.947 -0.187 RESID 167 (E): N 121.370 121.370 121.725 -0.355 RESID 167 (E): HA 4.103 4.103 4.009 0.094 RESID 167 (E): C 180.332 180.332 179.370 0.962 RESID 167 (E): CA 60.150 60.150 59.697 0.453 RESID 167 (E): CB 31.020 31.020 29.674 1.346 RESID 168 (M): N 118.532 118.532 117.582 0.950 RESID 168 (M): HA 4.015 4.015 4.264 -0.249 RESID 168 (M): C 176.600 176.600 178.002 -1.402 RESID 168 (M): CA 59.300 59.300 59.462 -0.162 RESID 168 (M): CB 33.400 33.400 32.795 0.605 RESID 168 (M): H 8.718 8.718 8.445 0.273 RESID 169 (A): N 121.922 121.922 122.255 -0.333 RESID 169 (A): HA 4.174 4.174 4.165 0.009 RESID 169 (A): C 179.410 179.410 179.730 -0.320 RESID 169 (A): CA 54.400 54.400 54.886 -0.486 RESID 169 (A): CB 18.410 18.410 18.429 -0.019 RESID 169 (A): H 7.448 7.448 7.940 -0.492 RESID 170 (E): N 117.300 117.300 116.928 0.372 RESID 170 (E): HA 4.095 4.095 4.126 -0.031 RESID 170 (E): C 177.470 177.470 178.308 -0.838 RESID 170 (E): CA 57.950 57.950 58.486 -0.536 RESID 170 (E): CB 29.775 29.775 29.561 0.214 RESID 171 (H): N 117.944 117.944 118.164 -0.220 RESID 171 (H): HA 4.500 4.500 4.360 0.140 RESID 171 (H): C 175.120 175.120 177.076 -1.956 RESID 171 (H): CA 57.200 57.200 58.667 -1.468 RESID 171 (H): CB 30.600 30.600 30.074 0.526 RESID 171 (H): H 7.788 7.788 7.860 -0.072 RESID 172 (Y): N 120.040 120.040 119.060 0.980 RESID 172 (Y): HA 4.593 4.593 4.244 0.349 RESID 172 (Y): C 174.612 174.612 176.346 -1.734 RESID 172 (Y): CA 57.980 57.980 59.652 -1.672 RESID 172 (Y): CB 38.980 38.980 38.907 0.073 RESID 172 (Y): H 7.820 7.820 8.083 -0.263 N HA C CA CB H RESID 3 (M): 2.090 0.237 -0.809 0.529 -2.204 -0.385 RESID 4 (G): 6.346 ----- -1.788 -0.693 ----- -0.002 RESID 5 (L): 3.154 1.044 1.432 0.405 2.397 0.235 RESID 6 (F): -0.428 0.171 -1.430 -1.219 -0.737 -0.326 RESID 7 (Y): 0.615 -0.008 -2.126 -0.878 0.106 -0.079 RESID 8 (G): 0.481 ----- -0.268 -0.495 ----- -1.422 RESID 9 (S): 2.092 0.067 0.932 0.201 1.059 1.473 RESID 10 (S): 10.534 0.300 -0.156 1.039 0.626 2.535 RESID 11 (T): 0.901 0.459 -1.157 -1.930 -2.389 0.989 RESID 12 (C): -4.901 -0.688 1.072 5.207 -1.583 -0.258 RESID 13 (Y): 5.000 -0.163 2.875 2.332 -1.105 3.695 RESID 14 (T): 10.440 0.065 1.582 0.580 -0.171 2.705 RESID 15 (E): 0.149 -0.298 -1.631 -0.379 1.096 ----- RESID 16 (M): 1.689 -0.082 1.269 0.019 0.068 0.103 RESID 17 (A): 0.176 -0.004 -0.829 0.070 -0.091 -0.591 RESID 18 (A): 0.142 -0.022 0.018 -0.176 0.975 -0.804 RESID 19 (E): -1.429 -0.225 -0.816 0.222 -0.072 ----- RESID 20 (K): -0.399 0.035 0.076 0.383 0.418 ----- RESID 21 (I): 0.286 -0.281 -0.615 0.055 0.455 -0.506 RESID 22 (R): 0.264 -0.283 -0.765 -0.019 -0.800 ----- RESID 23 (D): -0.591 -0.048 -0.458 -0.395 -0.627 ----- RESID 24 (I): 1.665 0.015 0.385 -0.619 0.215 -0.304 RESID 25 (I): 4.038 -0.214 0.028 2.673 -0.757 0.411 RESID 26 (G): 3.767 ----- 1.451 -0.336 ----- 0.218 RESID 27 (P): ----- -0.356 0.093 1.190 0.178 ----- RESID 28 (E): -1.945 0.083 -0.221 -0.704 -0.822 ----- RESID 29 (L): 7.634 -0.007 -0.201 0.318 1.282 0.405 RESID 30 (V): -2.301 -0.155 -1.375 -0.706 1.444 -0.492 RESID 31 (T): 2.015 -0.184 -0.365 0.774 -0.329 -0.357 RESID 32 (L): 1.604 0.140 0.275 0.048 1.288 0.141 RESID 33 (H): -0.135 -0.189 -1.718 0.414 -0.242 0.394 RESID 34 (N): -0.135 -0.654 2.041 -2.010 0.154 -0.061 RESID 35 (L): 4.352 0.178 -0.064 -0.600 1.055 1.169 RESID 36 (K): 6.897 -0.113 -0.695 1.403 1.220 ----- RESID 37 (D): -4.188 0.018 -0.472 -0.217 1.759 ----- RESID 38 (D): 3.283 -0.118 -0.076 0.219 -2.391 ----- RESID 39 (S): -0.279 -0.210 1.171 -1.328 1.040 -0.108 RESID 40 (P): ----- -0.411 -1.227 0.317 -0.336 ----- RESID 41 (K): 1.174 -0.108 1.174 -1.143 0.261 ----- RESID 42 (L): 1.332 -0.169 -0.089 0.085 1.248 0.075 RESID 43 (M): 0.516 -0.548 0.914 1.690 0.619 0.147 RESID 44 (E): -5.656 -0.529 -0.837 1.129 -0.395 ----- RESID 45 (Q): -3.116 0.167 -1.668 -1.461 -0.446 0.033 RESID 46 (Y): -0.608 0.226 -1.487 -0.640 3.317 -0.149 RESID 47 (D): -1.449 -0.132 0.718 1.520 0.998 ----- RESID 48 (V): 1.662 0.130 0.120 -0.565 0.810 0.230 RESID 49 (L): 3.671 0.199 -0.603 -1.655 -0.952 0.329 RESID 50 (I): 3.408 0.533 0.650 -0.998 -0.727 -0.013 RESID 51 (L): -0.684 0.282 -1.528 -0.555 -2.771 0.151 RESID 52 (G): -1.496 ----- 2.636 -0.637 ----- 0.320 RESID 53 (I): 7.359 0.378 -0.457 -0.180 3.366 0.570 RESID 54 (P): ----- 0.467 -1.266 0.011 -0.540 ----- RESID 55 (T): -6.065 -0.131 -1.687 -0.741 0.564 -1.561 RESID 56 (W): 2.037 -1.779 -2.829 -0.128 2.194 -0.353 RESID 57 (D): -5.906 0.451 -1.195 1.039 0.402 ----- RESID 58 (F): -4.465 -0.335 -0.328 0.792 -2.259 0.033 RESID 59 (G): -1.276 ----- -0.865 1.134 ----- -0.772 RESID 60 (E): 0.434 -0.060 -0.092 -1.064 -0.441 ----- RESID 61 (I): -0.835 -0.575 -1.047 0.066 0.075 -0.268 RESID 62 (Q): 1.371 -0.365 -0.020 0.913 -2.496 -3.037 RESID 63 (E): -1.698 -0.314 -0.209 1.957 0.748 ----- RESID 64 (D): -1.150 0.045 1.170 1.700 0.006 ----- RESID 65 (W): -0.878 -0.069 0.783 -0.624 0.478 -0.539 RESID 66 (E): 2.797 -0.034 -0.315 0.601 -0.359 ----- RESID 67 (A): -0.576 -0.018 0.318 -0.057 -0.131 0.024 RESID 68 (V): -5.206 0.308 -0.153 -2.939 0.033 -0.335 RESID 69 (W): 3.610 -0.016 1.591 -1.368 1.774 -0.612 RESID 70 (D): -3.790 0.075 -0.319 -1.245 -1.117 ----- RESID 71 (Q): 0.723 0.052 0.082 -0.734 0.216 0.252 RESID 72 (L): -1.474 -0.199 0.342 -0.078 0.126 -0.246 RESID 73 (D): -2.810 -0.259 0.225 0.674 -1.110 ----- RESID 74 (D): -2.623 0.115 -0.649 -0.504 0.121 ----- RESID 75 (L): -1.208 -0.086 0.953 -0.053 0.813 -0.321 RESID 76 (N): 4.806 0.119 0.182 -0.682 -0.996 1.102 RESID 77 (L): 0.060 -0.170 -1.288 -1.609 0.495 0.622 RESID 78 (E): -0.626 -0.476 0.836 1.108 0.126 ----- RESID 79 (G): -0.725 ----- -0.091 0.119 ----- -0.304 RESID 80 (K): 0.239 -0.124 -0.890 0.727 -0.559 ----- RESID 81 (I): -0.546 0.174 -0.743 -1.716 -0.117 -0.524 RESID 82 (V): 2.156 0.168 -1.593 0.214 0.115 -0.075 RESID 83 (A): 1.477 0.038 -0.588 -0.253 1.931 0.297 RESID 84 (L): -2.083 -0.184 -1.037 -0.278 1.452 1.208 RESID 85 (Y): -2.930 -0.304 -1.263 0.897 1.630 0.629 RESID 86 (G): 1.905 ----- -1.193 -0.295 ----- 0.412 RESID 87 (L): 5.612 0.268 2.104 0.876 0.083 -1.290 RESID 88 (G): 1.835 ----- 1.030 1.066 ----- 0.149 RESID 89 (D): 4.006 0.006 0.026 -0.488 -1.483 ----- RESID 90 (Q): 0.955 -0.570 -2.476 0.749 -0.315 -0.063 RESID 91 (L): -1.251 0.223 1.687 -0.276 -0.517 -1.763 RESID 92 (G): 5.357 ----- 0.476 0.680 ----- 0.338 RESID 93 (Y): -3.195 -0.390 0.047 0.630 -0.124 -0.723 RESID 94 (G): 0.877 ----- 2.010 2.544 ----- -0.227 RESID 95 (E): 2.504 0.025 -1.438 -0.617 -0.553 ----- RESID 96 (W): 1.906 0.507 3.332 1.142 -0.288 -0.027 RESID 97 (F): 4.454 0.957 -2.802 -2.691 0.458 -1.164 RESID 98 (L): -10.033 -0.147 2.156 0.003 -0.581 -1.250 RESID 99 (D): 1.520 -0.414 1.558 1.566 -0.918 ----- RESID 100 (A): -3.130 -0.223 -0.609 -0.155 1.154 0.820 RESID 101 (L): -1.819 -0.262 0.146 -0.083 0.880 -0.678 RESID 102 (G): -2.629 ----- -0.629 0.735 ----- -0.648 RESID 103 (M): -1.167 0.033 1.050 0.153 0.661 0.452 RESID 104 (L): 3.337 0.469 -1.181 0.142 -0.129 -0.231 RESID 105 (H): -0.051 -0.180 0.063 0.342 -1.095 -0.360 RESID 106 (D): 0.362 -0.154 0.887 1.085 -0.808 ----- RESID 107 (K): 2.014 0.066 -0.162 -0.283 0.163 ----- RESID 108 (L): 0.088 -0.362 0.887 0.407 -0.348 -0.295 RESID 109 (S): 0.091 0.020 -0.962 1.107 -0.185 -0.292 RESID 110 (T): -5.926 0.369 0.482 -1.955 -0.167 -0.562 RESID 111 (K): 0.113 0.171 0.438 0.177 -1.323 ----- RESID 112 (G): -0.045 ----- 2.261 1.442 ----- 0.720 RESID 113 (V): -2.660 -0.049 -0.089 -1.206 -0.689 -0.027 RESID 114 (K): 3.798 0.008 0.092 -0.182 -1.260 ----- RESID 115 (F): 2.517 -0.012 1.159 1.817 -0.557 0.080 RESID 116 (V): 0.352 0.120 -0.565 -0.404 -0.397 0.338 RESID 117 (G): 0.318 ----- 1.483 2.304 ----- 1.172 RESID 118 (Y): 0.562 0.173 1.420 -1.131 -2.986 1.069 RESID 119 (W): 3.683 0.910 -1.109 -0.450 3.254 -0.249 RESID 120 (P): ----- 0.095 ----- 1.019 -0.491 ----- RESID 121 (T): -1.609 0.561 0.775 -1.606 1.209 -0.980 RESID 122 (E): 1.434 0.110 -0.002 -0.165 -0.173 ----- RESID 123 (G): 1.899 ----- -0.597 0.019 ----- 0.371 RESID 124 (Y): -0.893 0.612 0.773 -1.536 0.668 0.110 RESID 125 (E): 2.071 0.103 -2.389 -0.171 -0.261 ----- RESID 126 (F): -1.267 0.262 -0.937 -1.458 0.880 -0.316 RESID 127 (T): -8.798 0.984 1.282 -1.442 2.709 0.742 RESID 128 (S): 2.702 0.144 1.660 -0.778 1.427 -0.739 RESID 129 (P): ----- 0.203 ----- -1.712 0.211 ----- RESID 130 (K): 2.457 -0.165 ----- 3.436 -0.446 ----- RESID 131 (P): ----- 0.024 -1.127 2.131 1.080 ----- RESID 132 (V): -3.422 0.322 0.359 -0.615 -1.102 -0.822 RESID 133 (I): 1.747 -0.124 0.198 1.480 2.050 0.106 RESID 134 (A): -1.294 0.040 1.074 -1.530 -0.405 0.015 RESID 135 (D): -5.363 -0.418 -0.255 1.846 -1.556 ----- RESID 136 (G): -3.761 ----- -0.051 -0.270 ----- -0.704 RESID 137 (Q): 0.958 -0.396 0.927 1.842 -0.011 0.002 RESID 138 (L): 2.165 -0.045 0.875 0.393 1.433 0.167 RESID 139 (F): -0.452 0.399 1.282 -0.127 3.512 1.197 RESID 140 (V): -4.838 0.079 -2.655 -1.395 -0.362 -0.619 RESID 141 (G): 1.765 ----- -0.937 0.897 ----- -0.160 RESID 142 (L): -2.666 -1.065 -1.466 1.408 -4.720 -0.142 RESID 143 (A): -1.951 -0.055 -0.100 -0.840 3.915 -2.969 RESID 144 (L): 1.928 0.199 -0.509 -0.471 0.043 0.540 RESID 145 (D): 0.133 0.368 0.221 -0.606 -1.014 ----- RESID 146 (E): -0.221 -0.146 0.771 0.209 0.959 ----- RESID 147 (T): 4.695 -0.386 1.246 3.378 -0.021 -0.431 RESID 148 (N): -2.781 0.159 0.277 -0.369 2.038 0.648 RESID 149 (Q): -2.424 0.591 0.618 -1.885 1.195 -0.889 RESID 150 (Y): 4.671 0.270 1.151 -0.202 -0.121 -0.682 RESID 151 (D): 1.008 -0.163 -0.883 -0.587 -2.468 ----- RESID 152 (L): 5.654 -0.058 0.663 -0.998 -0.530 -0.239 RESID 153 (S): -2.353 0.001 -1.233 0.178 0.234 -1.190 RESID 154 (D): 1.574 -0.037 0.860 1.594 -1.348 ----- RESID 155 (E): 2.478 0.074 0.705 0.560 -0.230 ----- RESID 156 (R): 1.346 0.039 -1.638 1.505 0.379 ----- RESID 157 (I): -2.503 -0.284 1.240 0.430 0.889 0.578 RESID 158 (Q): 1.151 -0.013 0.312 1.270 0.189 0.471 RESID 159 (S): -1.401 0.126 0.627 1.291 0.480 0.529 RESID 160 (W): 1.968 0.317 0.569 0.923 0.021 0.938 RESID 161 (C): -1.148 0.171 -0.760 1.058 0.894 -0.105 RESID 162 (E): -0.763 -0.115 0.854 0.869 -0.070 ----- RESID 163 (Q): 2.822 0.051 1.696 1.374 0.029 0.673 RESID 164 (I): -4.160 0.194 1.363 2.184 0.084 1.037 RESID 165 (L): 7.828 -0.036 3.084 1.051 -0.159 -0.292 RESID 166 (N): 2.043 -0.159 1.240 0.443 -1.256 -0.187 RESID 167 (E): -0.355 0.094 0.962 0.453 1.346 ----- RESID 168 (M): 0.950 -0.249 -1.402 -0.162 0.605 0.273 RESID 169 (A): -0.333 0.009 -0.320 -0.486 -0.019 -0.492 RESID 170 (E): 0.372 -0.031 -0.838 -0.536 0.214 ----- RESID 171 (H): -0.220 0.140 -1.956 -1.468 0.526 -0.072 RESID 172 (Y): 0.980 0.349 -1.734 -1.672 0.073 -0.263 DATA CS_STAT_INFO N RMS: 3.204 ppm Count: 165 Average Difference: -0.405 +/- 3.188 ppm DATA CS_STAT_INFO HA RMS: 0.450 ppm Count: 186 Average Difference: -0.011 +/- 0.451 ppm DATA CS_STAT_INFO C RMS: 1.184 ppm Count: 168 Average Difference: -0.006 +/- 1.187 ppm DATA CS_STAT_INFO CA RMS: 1.194 ppm Count: 171 Average Difference: -0.116 +/- 1.192 ppm DATA CS_STAT_INFO CB RMS: 1.258 ppm Count: 155 Average Difference: -0.090 +/- 1.259 ppm DATA CS_STAT_INFO HN RMS: 0.863 ppm Count: 123 Average Difference: 0.012 +/- 0.867 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (N): N 123.320 123.320 119.495 3.825 RESID 2 (N): HA 5.208 5.208 5.114 0.094 RESID 2 (N): C 174.590 174.590 174.481 0.109 RESID 2 (N): CA 53.000 53.000 52.789 0.211 RESID 2 (N): CB 39.970 39.970 40.293 -0.323 RESID 2 (N): H 9.428 9.428 8.688 0.740 RESID 3 (M): N 120.920 120.920 118.700 2.220 RESID 3 (M): HA 5.530 5.530 5.256 0.274 RESID 3 (M): C 174.400 174.400 174.903 -0.503 RESID 3 (M): CA 54.643 54.643 54.324 0.319 RESID 3 (M): CB 34.637 34.637 37.655 -3.018 RESID 3 (M): H 8.751 8.751 9.165 -0.414 RESID 4 (G): N 115.542 115.542 109.343 6.199 RESID 4 (G): C 170.413 170.413 172.206 -1.793 RESID 4 (G): CA 43.102 43.102 43.736 -0.634 RESID 4 (G): H 8.927 8.927 8.840 0.087 RESID 5 (L): N 131.030 131.030 128.138 2.892 RESID 5 (L): HA 6.402 6.402 5.354 1.048 RESID 5 (L): C 175.952 175.952 174.535 1.417 RESID 5 (L): CA 53.450 53.450 53.058 0.392 RESID 5 (L): CB 44.592 44.592 42.130 2.462 RESID 5 (L): H 8.928 8.928 8.606 0.322 RESID 6 (F): N 125.790 125.790 126.042 -0.252 RESID 6 (F): HA 5.740 5.740 5.763 -0.023 RESID 6 (F): C 174.300 174.300 175.805 -1.505 RESID 6 (F): CA 55.320 55.320 56.296 -0.976 RESID 6 (F): CB 41.230 41.230 41.829 -0.599 RESID 6 (F): H 9.237 9.237 9.484 -0.247 RESID 7 (Y): N 117.289 117.289 117.100 0.189 RESID 7 (Y): HA 5.965 5.965 5.974 -0.009 RESID 7 (Y): C 171.262 171.262 173.334 -2.072 RESID 7 (Y): CA 55.400 55.400 56.318 -0.918 RESID 7 (Y): CB 41.240 41.240 41.193 0.047 RESID 7 (Y): H 8.125 8.125 8.460 -0.335 RESID 8 (G): N 107.420 107.420 106.335 1.085 RESID 8 (G): C 172.000 172.000 172.191 -0.191 RESID 8 (G): CA 43.944 43.944 44.354 -0.410 RESID 8 (G): H 7.031 7.031 8.519 -1.488 RESID 9 (S): N 118.150 118.150 116.580 1.570 RESID 9 (S): HA 5.200 5.200 5.057 0.143 RESID 9 (S): C 175.000 175.000 174.524 0.476 RESID 9 (S): CA 57.570 57.570 57.558 0.012 RESID 9 (S): CB 66.700 66.700 66.234 0.466 RESID 9 (S): H 9.604 9.604 8.500 1.104 RESID 10 (S): N 131.193 131.193 117.272 13.921 RESID 10 (S): HA 4.775 4.775 4.593 0.182 RESID 10 (S): C 175.730 175.730 176.151 -0.421 RESID 10 (S): CA 61.750 61.750 60.147 1.603 RESID 10 (S): CB 64.400 64.400 64.113 0.287 RESID 10 (S): H 11.636 11.636 8.876 2.760 RESID 11 (T): N 115.848 115.848 113.241 2.607 RESID 11 (T): HA 4.770 4.770 4.253 0.517 RESID 11 (T): C 173.700 173.700 174.165 -0.465 RESID 11 (T): CA 60.700 60.700 62.676 -1.976 RESID 11 (T): CB 67.430 67.430 68.113 -0.683 RESID 11 (T): H 9.550 9.550 8.394 1.156 RESID 12 (C): N 109.780 109.780 115.636 -5.856 RESID 12 (C): HA 4.070 4.070 4.181 -0.111 RESID 12 (C): C 176.220 176.220 175.262 0.958 RESID 12 (C): CA 63.600 63.600 60.601 2.999 RESID 12 (C): CB 26.400 26.400 25.360 1.040 RESID 12 (C): H 7.437 7.437 8.082 -0.645 RESID 13 (Y): N 127.830 127.830 120.281 7.549 RESID 13 (Y): HA 4.103 4.103 4.219 -0.116 RESID 13 (Y): C 180.880 180.880 177.929 2.951 RESID 13 (Y): CA 65.100 65.100 59.805 5.295 RESID 13 (Y): CB 36.835 36.835 37.551 -0.716 RESID 13 (Y): H 10.886 10.886 7.551 3.335 RESID 14 (T): N 124.428 124.428 112.849 11.579 RESID 14 (T): HA 4.160 4.160 4.090 0.070 RESID 14 (T): C 177.760 177.760 176.300 1.460 RESID 14 (T): CA 67.823 67.823 66.430 1.393 RESID 14 (T): CB 68.040 68.040 68.127 -0.087 RESID 14 (T): H 11.405 11.405 8.734 2.671 RESID 15 (E): N 123.050 123.050 123.258 -0.208 RESID 15 (E): HA 2.890 2.890 3.101 -0.211 RESID 15 (E): C 176.392 176.392 178.248 -1.856 RESID 15 (E): CA 59.200 59.200 59.620 -0.420 RESID 15 (E): CB 30.450 30.450 29.285 1.165 RESID 16 (M): N 120.173 120.173 118.258 1.915 RESID 16 (M): HA 4.050 4.050 4.125 -0.075 RESID 16 (M): C 179.940 179.940 178.716 1.224 RESID 16 (M): CA 59.240 59.240 59.222 0.018 RESID 16 (M): CB 32.970 32.970 32.764 0.207 RESID 16 (M): H 8.469 8.469 8.227 0.242 RESID 17 (A): N 121.930 121.930 121.804 0.126 RESID 17 (A): HA 3.836 3.836 3.856 -0.020 RESID 17 (A): C 177.900 177.900 178.780 -0.880 RESID 17 (A): CA 55.200 55.200 55.096 0.104 RESID 17 (A): CB 18.000 18.000 18.125 -0.125 RESID 17 (A): H 7.880 7.880 8.146 -0.266 RESID 18 (A): N 121.477 121.477 121.486 -0.009 RESID 18 (A): HA 3.737 3.737 3.837 -0.100 RESID 18 (A): C 179.380 179.380 179.579 -0.199 RESID 18 (A): CA 55.000 55.000 55.223 -0.223 RESID 18 (A): CB 18.830 18.830 17.851 0.979 RESID 18 (A): H 7.374 7.374 8.204 -0.830 RESID 19 (E): N 116.650 116.650 118.076 -1.426 RESID 19 (E): HA 3.616 3.616 3.849 -0.233 RESID 19 (E): C 178.479 178.479 179.299 -0.820 RESID 19 (E): CA 59.730 59.730 59.545 0.185 RESID 19 (E): CB 29.300 29.300 29.391 -0.091 RESID 20 (K): N 119.470 119.470 119.624 -0.154 RESID 20 (K): HA 4.050 4.050 3.988 0.062 RESID 20 (K): C 179.116 179.116 179.048 0.068 RESID 20 (K): CA 59.830 59.830 59.764 0.066 RESID 20 (K): CB 32.850 32.850 32.439 0.411 RESID 21 (I): N 121.030 121.030 120.630 0.400 RESID 21 (I): HA 3.390 3.390 3.675 -0.285 RESID 21 (I): C 177.580 177.580 178.206 -0.626 RESID 21 (I): CA 65.820 65.820 65.747 0.073 RESID 21 (I): CB 38.348 38.348 37.907 0.441 RESID 21 (I): H 8.100 8.100 8.598 -0.498 RESID 22 (R): N 119.720 119.720 119.463 0.257 RESID 22 (R): HA 3.555 3.555 3.849 -0.294 RESID 22 (R): C 177.320 177.320 178.103 -0.783 RESID 22 (R): CA 59.720 59.720 59.730 -0.010 RESID 22 (R): CB 28.932 28.932 29.735 -0.803 RESID 23 (D): N 118.730 118.730 119.361 -0.631 RESID 23 (D): HA 4.363 4.363 4.408 -0.045 RESID 23 (D): C 178.330 178.330 178.786 -0.456 RESID 23 (D): CA 56.950 56.950 57.377 -0.427 RESID 23 (D): CB 40.240 40.240 40.857 -0.617 RESID 24 (I): N 121.090 121.090 119.158 1.932 RESID 24 (I): HA 3.796 3.796 3.785 0.011 RESID 24 (I): C 178.250 178.250 177.882 0.368 RESID 24 (I): CA 64.150 64.150 64.952 -0.802 RESID 24 (I): CB 38.480 38.480 38.368 0.112 RESID 24 (I): H 7.910 7.910 8.152 -0.242 RESID 25 (I): N 121.406 121.406 117.218 4.188 RESID 25 (I): HA 3.646 3.646 3.877 -0.231 RESID 25 (I): C 176.800 176.800 176.776 0.024 RESID 25 (I): CA 65.700 65.700 62.995 2.705 RESID 25 (I): CB 38.190 38.190 38.947 -0.757 RESID 25 (I): H 8.476 8.476 8.035 0.441 RESID 26 (G): N 108.900 108.900 105.232 3.668 RESID 26 (G): C 173.710 173.710 172.265 1.445 RESID 26 (G): CA 44.330 44.330 44.657 -0.327 RESID 26 (G): H 8.016 8.016 7.807 0.209 RESID 27 (P): HA 4.338 4.338 4.711 -0.373 RESID 27 (P): C 177.200 177.200 177.147 0.053 RESID 27 (P): CA 64.686 64.686 63.504 1.183 RESID 27 (P): CB 32.200 32.200 32.031 0.169 RESID 28 (E): N 116.295 116.295 117.977 -1.682 RESID 28 (E): HA 4.270 4.270 4.213 0.057 RESID 28 (E): C 176.980 176.980 177.302 -0.322 RESID 28 (E): CA 57.740 57.740 58.172 -0.432 RESID 28 (E): CB 28.670 28.670 29.607 -0.937 RESID 29 (L): N 120.250 120.250 112.070 8.180 RESID 29 (L): HA 4.636 4.636 4.714 -0.078 RESID 29 (L): C 175.770 175.770 175.586 0.184 RESID 29 (L): CA 55.800 55.800 55.034 0.766 RESID 29 (L): CB 45.100 45.100 44.047 1.053 RESID 29 (L): H 7.940 7.940 7.614 0.326 RESID 30 (V): N 118.693 118.693 121.110 -2.417 RESID 30 (V): HA 4.648 4.648 4.850 -0.202 RESID 30 (V): C 174.347 174.347 175.748 -1.401 RESID 30 (V): CA 60.868 60.868 61.542 -0.674 RESID 30 (V): CB 34.580 34.580 33.192 1.388 RESID 30 (V): H 7.434 7.434 7.983 -0.549 RESID 31 (T): N 123.800 123.800 121.741 2.059 RESID 31 (T): HA 4.362 4.362 4.567 -0.205 RESID 31 (T): C 172.964 172.964 173.356 -0.392 RESID 31 (T): CA 61.720 61.720 61.003 0.717 RESID 31 (T): CB 70.485 70.485 70.819 -0.334 RESID 31 (T): H 7.844 7.844 8.239 -0.395 RESID 32 (L): N 127.800 127.800 126.970 0.830 RESID 32 (L): HA 4.684 4.684 4.599 0.085 RESID 32 (L): C 176.600 176.600 176.416 0.184 RESID 32 (L): CA 55.155 55.155 55.152 0.003 RESID 32 (L): CB 43.850 43.850 42.647 1.203 RESID 32 (L): H 8.660 8.660 8.579 0.081 RESID 33 (H): N 119.670 119.670 119.946 -0.276 RESID 33 (H): HA 4.400 4.400 4.819 -0.419 RESID 33 (H): C 171.667 171.667 173.312 -1.645 RESID 33 (H): CA 55.200 55.200 54.991 0.209 RESID 33 (H): CB 32.200 32.200 31.530 0.670 RESID 33 (H): H 9.060 9.060 8.672 0.388 RESID 34 (N): N 124.068 124.068 123.204 0.864 RESID 34 (N): HA 3.434 3.434 4.158 -0.724 RESID 34 (N): C 178.000 178.000 175.940 2.060 RESID 34 (N): CA 51.429 51.429 51.966 -0.537 RESID 34 (N): CB 38.560 38.560 39.163 -0.603 RESID 34 (N): H 8.780 8.780 8.518 0.262 RESID 35 (L): N 129.040 129.040 126.528 2.512 RESID 35 (L): HA 4.315 4.315 4.183 0.132 RESID 35 (L): C 177.700 177.700 177.861 -0.161 RESID 35 (L): CA 56.480 56.480 56.361 0.119 RESID 35 (L): CB 42.300 42.300 40.780 1.520 RESID 35 (L): H 8.821 8.821 8.448 0.373 RESID 36 (K): N 121.043 121.043 116.740 4.303 RESID 36 (K): HA 3.880 3.880 4.071 -0.191 RESID 36 (K): C 176.230 176.230 177.009 -0.779 RESID 36 (K): CA 59.420 59.420 58.432 0.988 RESID 36 (K): CB 33.270 33.270 32.501 0.769 RESID 37 (D): N 114.965 114.965 117.963 -2.998 RESID 37 (D): HA 4.777 4.777 4.791 -0.014 RESID 37 (D): C 175.440 175.440 175.962 -0.522 RESID 37 (D): CA 54.711 54.711 54.465 0.246 RESID 37 (D): CB 44.700 44.700 43.532 1.168 RESID 38 (D): N 121.650 121.650 121.772 -0.122 RESID 38 (D): HA 4.870 4.870 4.853 0.017 RESID 38 (D): C 174.852 174.852 176.007 -1.155 RESID 38 (D): CA 53.080 53.080 54.776 -1.696 RESID 38 (D): CB 42.110 42.110 42.204 -0.094 RESID 39 (S): N 115.207 115.207 118.096 -2.889 RESID 39 (S): HA 4.585 4.585 4.699 -0.114 RESID 39 (S): C 175.040 175.040 174.316 0.724 RESID 39 (S): CA 54.960 54.960 56.328 -1.368 RESID 39 (S): CB 64.720 64.720 63.630 1.090 RESID 39 (S): H 8.351 8.351 8.589 -0.238 RESID 40 (P): HA 4.005 4.005 4.331 -0.326 RESID 40 (P): C 176.730 176.730 177.789 -1.059 RESID 40 (P): CA 63.900 63.900 63.942 -0.042 RESID 40 (P): CB 31.400 31.400 31.741 -0.341 RESID 41 (K): N 121.150 121.150 119.847 1.303 RESID 41 (K): HA 3.912 3.912 4.051 -0.139 RESID 41 (K): C 179.600 179.600 178.646 0.954 RESID 41 (K): CA 58.200 58.200 59.128 -0.928 RESID 41 (K): CB 32.000 32.000 31.636 0.364 RESID 42 (L): N 118.103 118.103 116.974 1.129 RESID 42 (L): HA 4.037 4.037 4.198 -0.161 RESID 42 (L): C 178.760 178.760 178.925 -0.165 RESID 42 (L): CA 57.180 57.180 57.164 0.016 RESID 42 (L): CB 41.973 41.973 40.971 1.002 RESID 42 (L): H 7.600 7.600 7.537 0.063 RESID 43 (M): N 118.917 118.917 118.545 0.372 RESID 43 (M): HA 3.750 3.750 4.306 -0.556 RESID 43 (M): C 177.680 177.680 177.079 0.601 RESID 43 (M): CA 59.730 59.730 58.105 1.625 RESID 43 (M): CB 32.700 32.700 32.016 0.684 RESID 43 (M): H 8.202 8.202 7.904 0.298 RESID 44 (E): N 110.924 110.924 117.271 -6.347 RESID 44 (E): HA 3.740 3.740 4.319 -0.579 RESID 44 (E): C 178.130 178.130 178.877 -0.747 RESID 44 (E): CA 59.400 59.400 58.479 0.921 RESID 44 (E): CB 29.550 29.550 29.947 -0.397 RESID 45 (Q): N 115.756 115.756 118.546 -2.790 RESID 45 (Q): HA 4.183 4.183 4.032 0.151 RESID 45 (Q): C 175.414 175.414 177.156 -1.742 RESID 45 (Q): CA 56.180 56.180 57.553 -1.373 RESID 45 (Q): CB 28.600 28.600 29.115 -0.515 RESID 45 (Q): H 7.516 7.516 7.505 0.011 RESID 46 (Y): N 117.860 117.860 118.859 -0.999 RESID 46 (Y): HA 4.663 4.663 4.362 0.301 RESID 46 (Y): C 175.500 175.500 177.152 -1.652 RESID 46 (Y): CA 58.486 58.486 59.475 -0.989 RESID 46 (Y): CB 41.470 41.470 38.125 3.345 RESID 46 (Y): H 6.996 6.996 7.209 -0.213 RESID 47 (D): N 121.683 121.683 122.063 -0.380 RESID 47 (D): HA 4.700 4.700 4.616 0.084 RESID 47 (D): C 175.610 175.610 175.183 0.427 RESID 47 (D): CA 56.700 56.700 57.299 -0.599 RESID 47 (D): CB 43.000 43.000 41.917 1.083 RESID 48 (V): N 118.628 118.628 116.098 2.530 RESID 48 (V): HA 5.034 5.034 4.826 0.208 RESID 48 (V): C 174.190 174.190 174.044 0.146 RESID 48 (V): CA 60.190 60.190 61.322 -1.132 RESID 48 (V): CB 36.100 36.100 36.163 -0.063 RESID 48 (V): H 7.628 7.628 7.359 0.269 RESID 49 (L): N 128.190 128.190 123.260 4.930 RESID 49 (L): HA 5.603 5.603 5.367 0.236 RESID 49 (L): C 174.880 174.880 175.448 -0.568 RESID 49 (L): CA 52.240 52.240 53.866 -1.626 RESID 49 (L): CB 45.340 45.340 46.338 -0.998 RESID 49 (L): H 9.407 9.407 8.965 0.442 RESID 50 (I): N 124.550 124.550 120.976 3.574 RESID 50 (I): HA 5.700 5.700 5.078 0.622 RESID 50 (I): C 175.300 175.300 174.580 0.720 RESID 50 (I): CA 59.864 59.864 60.899 -1.035 RESID 50 (I): CB 40.250 40.250 41.035 -0.785 RESID 50 (I): H 9.238 9.238 9.236 0.002 RESID 51 (L): N 127.460 127.460 128.378 -0.918 RESID 51 (L): HA 6.185 6.185 5.816 0.369 RESID 51 (L): C 174.544 174.544 175.865 -1.321 RESID 51 (L): CA 52.820 52.820 53.577 -0.757 RESID 51 (L): CB 43.637 43.637 46.166 -2.529 RESID 51 (L): H 9.228 9.228 9.095 0.133 RESID 52 (G): N 107.760 107.760 111.156 -3.396 RESID 52 (G): C 174.710 174.710 172.379 2.331 RESID 52 (G): CA 43.870 43.870 43.902 -0.032 RESID 52 (G): H 8.860 8.860 8.989 -0.129 RESID 53 (I): N 123.890 123.890 120.199 3.691 RESID 53 (I): HA 5.270 5.270 4.840 0.430 RESID 53 (I): C 172.630 172.630 172.851 -0.221 RESID 53 (I): CA 56.680 56.680 56.588 0.092 RESID 53 (I): CB 44.160 44.160 40.374 3.786 RESID 53 (I): H 8.458 8.458 7.918 0.540 RESID 54 (P): HA 5.388 5.388 4.907 0.481 RESID 54 (P): C 175.000 175.000 176.545 -1.545 RESID 54 (P): CA 61.600 61.600 61.737 -0.137 RESID 54 (P): CB 32.300 32.300 33.193 -0.893 RESID 55 (T): N 112.754 112.754 118.347 -5.593 RESID 55 (T): HA 4.452 4.452 4.661 -0.209 RESID 55 (T): C 172.480 172.480 174.101 -1.621 RESID 55 (T): CA 62.350 62.350 63.019 -0.669 RESID 55 (T): CB 70.230 70.230 70.030 0.200 RESID 55 (T): H 6.523 6.523 8.037 -1.514 RESID 56 (W): N 130.044 130.044 126.653 3.391 RESID 56 (W): HA 2.715 2.715 4.666 -1.951 RESID 56 (W): C 172.890 172.890 175.136 -2.246 RESID 56 (W): CA 56.650 56.650 56.742 -0.092 RESID 56 (W): CB 33.000 33.000 32.016 0.985 RESID 56 (W): H 8.450 8.450 8.824 -0.374 RESID 57 (D): N 115.275 115.275 120.128 -4.853 RESID 57 (D): HA 4.352 4.352 4.023 0.329 RESID 57 (D): C 173.660 173.660 174.930 -1.270 RESID 57 (D): CA 56.230 56.230 55.209 1.021 RESID 57 (D): CB 40.170 40.170 40.011 0.159 RESID 58 (F): N 112.840 112.840 115.327 -2.487 RESID 58 (F): HA 3.324 3.324 3.694 -0.370 RESID 58 (F): C 175.730 175.730 176.025 -0.295 RESID 58 (F): CA 58.823 58.823 57.750 1.073 RESID 58 (F): CB 34.754 34.754 36.920 -2.166 RESID 58 (F): H 7.640 7.640 7.380 0.260 RESID 59 (G): N 104.940 104.940 105.633 -0.693 RESID 59 (G): C 173.750 173.750 174.931 -1.181 RESID 59 (G): CA 46.290 46.290 45.550 0.740 RESID 59 (G): H 8.024 8.024 8.678 -0.654 RESID 60 (E): N 120.045 120.045 119.387 0.658 RESID 60 (E): HA 4.413 4.413 4.461 -0.048 RESID 60 (E): C 176.050 176.050 175.886 0.164 RESID 60 (E): CA 54.620 54.620 55.550 -0.930 RESID 60 (E): CB 30.610 30.610 31.044 -0.434 RESID 61 (I): N 120.790 120.790 120.288 0.502 RESID 61 (I): HA 3.467 3.467 4.201 -0.734 RESID 61 (I): C 175.130 175.130 176.005 -0.875 RESID 61 (I): CA 61.547 61.547 60.851 0.696 RESID 61 (I): CB 38.850 38.850 39.343 -0.493 RESID 61 (I): H 8.200 8.200 8.361 -0.161 RESID 62 (Q): N 124.520 124.520 123.741 0.779 RESID 62 (Q): HA 3.956 3.956 4.059 -0.103 RESID 62 (Q): C 177.160 177.160 176.893 0.267 RESID 62 (Q): CA 57.610 57.610 55.695 1.915 RESID 62 (Q): CB 27.650 27.650 29.942 -2.292 RESID 62 (Q): H 5.667 5.667 8.883 -3.216 RESID 63 (E): N 124.570 124.570 127.051 -2.481 RESID 63 (E): HA 3.986 3.986 4.143 -0.157 RESID 63 (E): C 177.300 177.300 177.135 0.165 RESID 63 (E): CA 60.720 60.720 59.337 1.383 RESID 63 (E): CB 30.120 30.120 29.230 0.890 RESID 64 (D): N 119.060 119.060 119.516 -0.456 RESID 64 (D): HA 4.620 4.620 4.433 0.187 RESID 64 (D): C 179.180 179.180 177.399 1.781 RESID 64 (D): CA 57.950 57.950 56.601 1.349 RESID 64 (D): CB 40.950 40.950 40.250 0.700 RESID 65 (W): N 121.070 121.070 120.933 0.137 RESID 65 (W): HA 4.340 4.340 4.506 -0.166 RESID 65 (W): C 178.970 178.970 178.067 0.903 RESID 65 (W): CA 60.820 60.820 60.694 0.126 RESID 65 (W): CB 30.400 30.400 30.508 -0.108 RESID 65 (W): H 7.350 7.350 8.059 -0.709 RESID 66 (E): N 120.900 120.900 119.035 1.865 RESID 66 (E): HA 3.840 3.840 3.869 -0.029 RESID 66 (E): C 178.750 178.750 179.119 -0.369 RESID 66 (E): CA 60.000 60.000 59.481 0.519 RESID 66 (E): CB 28.860 28.860 29.274 -0.414 RESID 67 (A): N 119.130 119.130 119.951 -0.821 RESID 67 (A): HA 4.253 4.253 4.234 0.019 RESID 67 (A): C 179.410 179.410 179.093 0.317 RESID 67 (A): CA 54.580 54.580 54.748 -0.168 RESID 67 (A): CB 18.810 18.810 18.848 -0.038 RESID 67 (A): H 7.640 7.640 8.167 -0.527 RESID 68 (V): N 106.845 106.845 111.304 -4.459 RESID 68 (V): HA 4.810 4.810 4.482 0.328 RESID 68 (V): C 176.750 176.750 177.247 -0.497 RESID 68 (V): CA 59.610 59.610 62.524 -2.914 RESID 68 (V): CB 32.620 32.620 32.619 0.001 RESID 68 (V): H 7.219 7.219 7.537 -0.318 RESID 69 (W): N 127.630 127.630 124.406 3.224 RESID 69 (W): HA 4.238 4.238 4.268 -0.030 RESID 69 (W): C 178.670 178.670 177.119 1.551 RESID 69 (W): CA 61.220 61.220 62.744 -1.524 RESID 69 (W): CB 31.630 31.630 29.859 1.771 RESID 69 (W): H 7.832 7.832 8.618 -0.786 RESID 70 (D): N 114.544 114.544 118.562 -4.018 RESID 70 (D): HA 4.522 4.522 4.436 0.086 RESID 70 (D): C 178.670 178.670 178.963 -0.293 RESID 70 (D): CA 56.000 56.000 57.384 -1.384 RESID 70 (D): CB 39.850 39.850 40.914 -1.064 RESID 71 (Q): N 120.040 120.040 119.425 0.615 RESID 71 (Q): HA 4.184 4.184 4.105 0.079 RESID 71 (Q): C 178.910 178.910 178.829 0.081 RESID 71 (Q): CA 57.610 57.610 58.339 -0.729 RESID 71 (Q): CB 29.100 29.100 28.802 0.298 RESID 71 (Q): H 7.995 7.995 7.705 0.290 RESID 72 (L): N 117.400 117.400 119.258 -1.858 RESID 72 (L): HA 3.813 3.813 3.944 -0.131 RESID 72 (L): C 178.650 178.650 178.667 -0.017 RESID 72 (L): CA 57.200 57.200 57.423 -0.223 RESID 72 (L): CB 41.410 41.410 41.221 0.189 RESID 72 (L): H 7.450 7.450 7.901 -0.451 RESID 73 (D): N 115.750 115.750 118.568 -2.818 RESID 73 (D): HA 4.168 4.168 4.357 -0.189 RESID 73 (D): C 177.560 177.560 177.229 0.331 RESID 73 (D): CA 57.400 57.400 57.020 0.380 RESID 73 (D): CB 40.100 40.100 40.985 -0.885 RESID 74 (D): N 117.223 117.223 118.683 -1.460 RESID 74 (D): HA 4.703 4.703 4.643 0.060 RESID 74 (D): C 176.388 176.388 176.882 -0.494 RESID 74 (D): CA 54.500 54.500 54.384 0.116 RESID 74 (D): CB 41.700 41.700 41.509 0.191 RESID 75 (L): N 118.316 118.316 118.602 -0.286 RESID 75 (L): HA 4.285 4.285 4.453 -0.168 RESID 75 (L): C 176.820 176.820 175.850 0.970 RESID 75 (L): CA 54.400 54.400 54.459 -0.059 RESID 75 (L): CB 43.280 43.280 42.824 0.456 RESID 75 (L): H 6.960 6.960 7.201 -0.241 RESID 76 (N): N 123.045 123.045 117.360 5.685 RESID 76 (N): HA 4.890 4.890 5.097 -0.207 RESID 76 (N): C 174.950 174.950 175.030 -0.080 RESID 76 (N): CA 52.050 52.050 52.022 0.028 RESID 76 (N): CB 37.500 37.500 38.851 -1.351 RESID 76 (N): H 9.890 9.890 8.811 1.079 RESID 77 (L): N 123.494 123.494 122.861 0.633 RESID 77 (L): HA 4.370 4.370 4.560 -0.190 RESID 77 (L): C 175.040 175.040 176.244 -1.204 RESID 77 (L): CA 52.250 52.250 54.016 -1.766 RESID 77 (L): CB 42.900 42.900 42.524 0.376 RESID 77 (L): H 8.730 8.730 8.445 0.285 RESID 78 (E): N 120.870 120.870 121.926 -1.056 RESID 78 (E): HA 3.900 3.900 4.514 -0.614 RESID 78 (E): C 178.660 178.660 177.864 0.796 RESID 78 (E): CA 58.760 58.760 57.398 1.362 RESID 78 (E): CB 29.400 29.400 28.257 1.143 RESID 79 (G): N 113.240 113.240 113.429 -0.189 RESID 79 (G): C 174.460 174.460 174.565 -0.105 RESID 79 (G): CA 45.430 45.430 45.004 0.426 RESID 79 (G): H 8.474 8.474 8.766 -0.292 RESID 80 (K): N 120.295 120.295 121.395 -1.100 RESID 80 (K): HA 4.358 4.358 4.493 -0.135 RESID 80 (K): C 175.360 175.360 175.951 -0.591 RESID 80 (K): CA 56.970 56.970 56.569 0.401 RESID 80 (K): CB 33.200 33.200 33.785 -0.585 RESID 81 (I): N 122.400 122.400 121.136 1.264 RESID 81 (I): HA 4.793 4.793 4.706 0.087 RESID 81 (I): C 174.760 174.760 175.478 -0.718 RESID 81 (I): CA 59.830 59.830 61.386 -1.556 RESID 81 (I): CB 38.700 38.700 38.958 -0.258 RESID 81 (I): H 7.400 7.400 7.757 -0.357 RESID 82 (V): N 127.840 127.840 125.993 1.847 RESID 82 (V): HA 5.262 5.262 5.004 0.258 RESID 82 (V): C 172.724 172.724 174.273 -1.549 RESID 82 (V): CA 60.410 60.410 60.462 -0.052 RESID 82 (V): CB 35.400 35.400 35.567 -0.167 RESID 82 (V): H 8.790 8.790 8.716 0.074 RESID 83 (A): N 131.347 131.347 129.493 1.854 RESID 83 (A): HA 5.382 5.382 5.298 0.084 RESID 83 (A): C 175.750 175.750 176.264 -0.514 RESID 83 (A): CA 49.870 49.870 50.046 -0.176 RESID 83 (A): CB 23.450 23.450 20.869 2.581 RESID 83 (A): H 9.300 9.300 8.927 0.373 RESID 84 (L): N 124.200 124.200 126.440 -2.240 RESID 84 (L): HA 5.520 5.520 5.660 -0.140 RESID 84 (L): C 175.760 175.760 176.785 -1.025 RESID 84 (L): CA 53.500 53.500 53.767 -0.267 RESID 84 (L): CB 44.900 44.900 43.420 1.480 RESID 84 (L): H 10.287 10.287 8.964 1.323 RESID 85 (Y): N 115.912 115.912 118.750 -2.838 RESID 85 (Y): HA 4.960 4.960 5.289 -0.329 RESID 85 (Y): C 172.372 172.372 173.765 -1.393 RESID 85 (Y): CA 56.100 56.100 55.175 0.925 RESID 85 (Y): CB 43.030 43.030 41.433 1.597 RESID 85 (Y): H 9.257 9.257 8.665 0.592 RESID 86 (G): N 107.800 107.800 105.656 2.144 RESID 86 (G): C 170.330 170.330 171.497 -1.167 RESID 86 (G): CA 44.370 44.370 44.834 -0.464 RESID 86 (G): H 9.027 9.027 8.650 0.377 RESID 87 (L): N 123.458 123.458 118.335 5.123 RESID 87 (L): HA 5.465 5.465 5.360 0.105 RESID 87 (L): C 178.100 178.100 175.963 2.137 RESID 87 (L): CA 53.590 53.590 52.749 0.841 RESID 87 (L): CB 45.340 45.340 45.423 -0.083 RESID 87 (L): H 6.580 6.580 7.683 -1.103 RESID 88 (G): N 108.966 108.966 107.034 1.932 RESID 88 (G): C 172.820 172.820 171.350 1.470 RESID 88 (G): CA 46.660 46.660 45.753 0.907 RESID 88 (G): H 8.070 8.070 8.256 -0.186 RESID 89 (D): N 121.150 121.150 117.421 3.729 RESID 89 (D): HA 5.246 5.246 5.171 0.075 RESID 89 (D): C 176.220 176.220 176.269 -0.049 RESID 89 (D): CA 52.470 52.470 52.831 -0.361 RESID 89 (D): CB 42.480 42.480 43.477 -0.997 RESID 90 (Q): N 123.970 123.970 122.278 1.692 RESID 90 (Q): HA 3.488 3.488 4.257 -0.769 RESID 90 (Q): C 173.646 173.646 176.214 -2.568 RESID 90 (Q): CA 58.310 58.310 57.615 0.695 RESID 90 (Q): CB 28.210 28.210 28.772 -0.562 RESID 90 (Q): H 8.623 8.623 8.781 -0.158 RESID 91 (L): N 118.017 118.017 119.909 -1.892 RESID 91 (L): HA 4.375 4.375 4.162 0.213 RESID 91 (L): C 180.160 180.160 178.882 1.278 RESID 91 (L): CA 56.060 56.060 56.387 -0.327 RESID 91 (L): CB 41.550 41.550 42.098 -0.548 RESID 91 (L): H 7.046 7.046 8.792 -1.746 RESID 92 (G): N 110.028 110.028 104.383 5.645 RESID 92 (G): C 174.912 174.912 173.948 0.964 RESID 92 (G): CA 46.180 46.180 45.849 0.331 RESID 92 (G): H 9.238 9.238 8.714 0.524 RESID 93 (Y): N 115.910 115.910 119.293 -3.383 RESID 93 (Y): HA 5.009 5.009 5.268 -0.259 RESID 93 (Y): C 176.850 176.850 178.120 -1.270 RESID 93 (Y): CA 56.730 56.730 58.487 -1.757 RESID 93 (Y): CB 38.130 38.130 40.103 -1.974 RESID 93 (Y): H 6.962 6.962 7.548 -0.586 RESID 94 (G): N 111.630 111.630 107.014 4.616 RESID 94 (G): C 177.777 177.777 175.895 1.882 RESID 94 (G): CA 50.030 50.030 47.116 2.914 RESID 94 (G): H 7.835 7.835 8.616 -0.781 RESID 95 (E): N 122.450 122.450 121.981 0.469 RESID 95 (E): HA 3.918 3.918 3.999 -0.081 RESID 95 (E): C 175.300 175.300 176.459 -1.159 RESID 95 (E): CA 58.100 58.100 58.605 -0.505 RESID 95 (E): CB 27.511 27.511 29.123 -1.612 RESID 96 (W): N 118.790 118.790 113.769 5.021 RESID 96 (W): HA 5.444 5.444 5.011 0.433 RESID 96 (W): C 179.280 179.280 175.727 3.553 RESID 96 (W): CA 57.015 57.015 55.769 1.246 RESID 96 (W): CB 30.020 30.020 29.850 0.170 RESID 96 (W): H 8.070 8.070 8.249 -0.179 RESID 97 (F): N 128.067 128.067 123.413 4.654 RESID 97 (F): HA 5.305 5.305 4.233 1.072 RESID 97 (F): C 173.227 173.227 175.775 -2.548 RESID 97 (F): CA 56.720 56.720 59.745 -3.025 RESID 97 (F): CB 39.940 39.940 39.318 0.622 RESID 97 (F): H 7.165 7.165 7.747 -0.582 RESID 98 (L): N 114.306 114.306 122.435 -8.129 RESID 98 (L): HA 3.490 3.490 3.641 -0.151 RESID 98 (L): C 179.365 179.365 177.303 2.062 RESID 98 (L): CA 55.460 55.460 55.393 0.067 RESID 98 (L): CB 38.230 38.230 38.830 -0.600 RESID 98 (L): H 7.453 7.453 8.377 -0.924 RESID 99 (D): N 122.354 122.354 120.653 1.701 RESID 99 (D): HA 3.933 3.933 4.344 -0.411 RESID 99 (D): C 178.800 178.800 177.235 1.565 RESID 99 (D): CA 59.180 59.180 57.550 1.630 RESID 99 (D): CB 40.430 40.430 41.340 -0.910 RESID 100 (A): N 118.568 118.568 121.569 -3.001 RESID 100 (A): HA 3.840 3.840 4.069 -0.229 RESID 100 (A): C 178.500 178.500 178.979 -0.479 RESID 100 (A): CA 54.916 54.916 54.947 -0.031 RESID 100 (A): CB 19.660 19.660 18.574 1.086 RESID 100 (A): H 8.682 8.682 7.891 0.791 RESID 101 (L): N 118.815 118.815 120.674 -1.859 RESID 101 (L): HA 3.680 3.680 3.972 -0.292 RESID 101 (L): C 178.930 178.930 178.801 0.129 RESID 101 (L): CA 57.700 57.700 57.766 -0.066 RESID 101 (L): CB 42.400 42.400 41.549 0.851 RESID 101 (L): H 6.637 6.637 7.550 -0.913 RESID 102 (G): N 103.700 103.700 106.359 -2.659 RESID 102 (G): C 175.530 175.530 176.102 -0.572 RESID 102 (G): CA 48.000 48.000 47.294 0.706 RESID 102 (G): H 7.330 7.330 7.912 -0.582 RESID 103 (M): N 120.330 120.330 121.578 -1.248 RESID 103 (M): HA 4.254 4.254 4.258 -0.004 RESID 103 (M): C 179.688 179.688 178.614 1.074 RESID 103 (M): CA 59.615 59.615 59.527 0.088 RESID 103 (M): CB 33.290 33.290 32.609 0.681 RESID 103 (M): H 8.407 8.407 7.829 0.578 RESID 104 (L): N 123.450 123.450 120.007 3.443 RESID 104 (L): HA 4.196 4.196 3.671 0.525 RESID 104 (L): C 177.620 177.620 178.697 -1.077 RESID 104 (L): CA 57.970 57.970 57.996 -0.026 RESID 104 (L): CB 41.300 41.300 41.267 0.032 RESID 104 (L): H 8.330 8.330 8.638 -0.308 RESID 105 (H): N 119.040 119.040 119.112 -0.072 RESID 105 (H): HA 3.877 3.877 4.034 -0.157 RESID 105 (H): C 177.100 177.100 177.027 0.073 RESID 105 (H): CA 60.970 60.970 60.769 0.201 RESID 105 (H): CB 28.593 28.593 29.817 -1.224 RESID 105 (H): H 8.050 8.050 8.376 -0.326 RESID 106 (D): N 119.950 119.950 119.212 0.738 RESID 106 (D): HA 4.330 4.330 4.432 -0.102 RESID 106 (D): C 179.300 179.300 178.642 0.658 RESID 106 (D): CA 57.810 57.810 57.301 0.509 RESID 106 (D): CB 40.400 40.400 41.013 -0.613 RESID 107 (K): N 122.060 122.060 119.237 2.823 RESID 107 (K): HA 4.133 4.133 4.026 0.107 RESID 107 (K): C 178.100 178.100 179.587 -1.487 RESID 107 (K): CA 58.200 58.200 59.017 -0.817 RESID 107 (K): CB 32.360 32.360 32.283 0.077 RESID 108 (L): N 115.610 115.610 118.198 -2.588 RESID 108 (L): HA 4.068 4.068 4.122 -0.054 RESID 108 (L): C 178.866 178.866 178.372 0.494 RESID 108 (L): CA 55.954 55.954 56.834 -0.880 RESID 108 (L): CB 42.160 42.160 41.326 0.834 RESID 108 (L): H 7.828 7.828 8.549 -0.721 RESID 109 (S): N 116.362 116.362 114.944 1.418 RESID 109 (S): HA 4.299 4.299 4.297 0.002 RESID 109 (S): C 175.660 175.660 176.936 -1.276 RESID 109 (S): CA 62.350 62.350 61.429 0.921 RESID 109 (S): CB 62.815 62.815 63.126 -0.311 RESID 109 (S): H 8.278 8.278 8.632 -0.354 RESID 110 (T): N 110.230 110.230 116.956 -6.726 RESID 110 (T): HA 4.615 4.615 4.201 0.414 RESID 110 (T): C 175.990 175.990 175.762 0.228 RESID 110 (T): CA 62.090 62.090 64.493 -2.403 RESID 110 (T): CB 68.800 68.800 68.942 -0.142 RESID 110 (T): H 7.211 7.211 7.910 -0.699 RESID 111 (K): N 119.900 119.900 118.686 1.214 RESID 111 (K): HA 4.512 4.512 4.354 0.158 RESID 111 (K): C 176.916 176.916 176.693 0.223 RESID 111 (K): CA 55.654 55.654 55.272 0.382 RESID 111 (K): CB 30.843 30.843 31.548 -0.705 RESID 112 (G): N 107.910 107.910 107.793 0.117 RESID 112 (G): C 176.250 176.250 174.260 1.990 RESID 112 (G): CA 47.040 47.040 45.646 1.394 RESID 112 (G): H 8.366 8.366 7.602 0.764 RESID 113 (V): N 113.530 113.530 114.479 -0.949 RESID 113 (V): HA 4.474 4.474 4.495 -0.021 RESID 113 (V): C 174.630 174.630 174.812 -0.182 RESID 113 (V): CA 59.450 59.450 60.860 -1.410 RESID 113 (V): CB 32.550 32.550 32.743 -0.193 RESID 113 (V): H 6.903 6.903 7.094 -0.191 RESID 114 (K): N 123.020 123.020 118.885 4.135 RESID 114 (K): HA 4.505 4.505 4.547 -0.042 RESID 114 (K): C 175.000 175.000 174.454 0.546 RESID 114 (K): CA 54.200 54.200 53.995 0.205 RESID 114 (K): CB 33.340 33.340 34.961 -1.621 RESID 115 (F): N 123.290 123.290 119.719 3.571 RESID 115 (F): HA 5.713 5.713 5.631 0.082 RESID 115 (F): C 177.605 177.605 176.320 1.285 RESID 115 (F): CA 58.610 58.610 57.225 1.385 RESID 115 (F): CB 41.000 41.000 41.827 -0.827 RESID 115 (F): H 8.494 8.494 8.708 -0.214 RESID 116 (V): N 115.790 115.790 115.185 0.605 RESID 116 (V): HA 4.492 4.492 4.340 0.152 RESID 116 (V): C 175.414 175.414 175.897 -0.483 RESID 116 (V): CA 58.986 58.986 59.640 -0.654 RESID 116 (V): CB 34.100 34.100 34.442 -0.342 RESID 116 (V): H 8.889 8.889 8.520 0.369 RESID 117 (G): N 108.300 108.300 107.272 1.028 RESID 117 (G): C 176.180 176.180 174.616 1.564 RESID 117 (G): CA 47.800 47.800 45.397 2.403 RESID 117 (G): H 9.810 9.810 8.573 1.237 RESID 118 (Y): N 120.050 120.050 119.601 0.449 RESID 118 (Y): HA 4.954 4.954 4.656 0.298 RESID 118 (Y): C 177.450 177.450 175.849 1.601 RESID 118 (Y): CA 56.240 56.240 59.373 -3.133 RESID 118 (Y): CB 36.110 36.110 39.323 -3.213 RESID 118 (Y): H 8.592 8.592 7.445 1.147 RESID 119 (W): N 125.500 125.500 120.533 4.967 RESID 119 (W): HA 6.028 6.028 5.159 0.869 RESID 119 (W): C 173.090 173.090 174.029 -0.939 RESID 119 (W): CA 53.900 53.900 54.442 -0.542 RESID 119 (W): CB 36.250 36.250 33.597 2.653 RESID 119 (W): H 7.926 7.926 8.183 -0.257 RESID 120 (P): HA 4.810 4.810 4.790 0.020 RESID 120 (P): CA 63.680 63.680 62.683 0.997 RESID 120 (P): CB 32.250 32.250 32.774 -0.524 RESID 121 (T): N 109.114 109.114 110.820 -1.706 RESID 121 (T): HA 4.142 4.142 3.388 0.754 RESID 121 (T): C 176.300 176.300 175.427 0.873 RESID 121 (T): CA 61.230 61.230 63.315 -2.085 RESID 121 (T): CB 69.890 69.890 68.450 1.440 RESID 121 (T): H 7.356 7.356 8.402 -1.046 RESID 122 (E): N 123.980 123.980 122.382 1.598 RESID 122 (E): HA 4.238 4.238 4.056 0.182 RESID 122 (E): C 177.830 177.830 177.658 0.172 RESID 122 (E): CA 58.230 58.230 57.928 0.301 RESID 122 (E): CB 29.770 29.770 29.462 0.308 RESID 123 (G): N 114.570 114.570 112.219 2.351 RESID 123 (G): C 173.700 173.700 174.288 -0.588 RESID 123 (G): CA 45.400 45.400 45.343 0.057 RESID 123 (G): H 9.181 9.181 8.791 0.390 RESID 124 (Y): N 118.923 118.923 120.356 -1.433 RESID 124 (Y): HA 5.310 5.310 4.644 0.666 RESID 124 (Y): C 175.680 175.680 175.553 0.127 RESID 124 (Y): CA 56.470 56.470 58.903 -2.433 RESID 124 (Y): CB 41.000 41.000 40.297 0.703 RESID 124 (Y): H 7.877 7.877 7.687 0.190 RESID 125 (E): N 124.890 124.890 120.865 4.025 RESID 125 (E): HA 4.700 4.700 4.634 0.066 RESID 125 (E): C 172.880 172.880 175.448 -2.568 RESID 125 (E): CA 55.430 55.430 55.890 -0.460 RESID 125 (E): CB 31.420 31.420 31.668 -0.248 RESID 126 (F): N 119.166 119.166 120.656 -1.490 RESID 126 (F): HA 4.809 4.809 4.495 0.314 RESID 126 (F): C 173.750 173.750 175.161 -1.411 RESID 126 (F): CA 56.790 56.790 58.285 -1.495 RESID 126 (F): CB 40.050 40.050 39.212 0.838 RESID 126 (F): H 7.716 7.716 8.031 -0.315 RESID 127 (T): N 106.800 106.800 115.159 -8.359 RESID 127 (T): HA 4.400 4.400 3.337 1.063 RESID 127 (T): C 175.300 175.300 173.829 1.471 RESID 127 (T): CA 61.100 61.100 63.109 -2.009 RESID 127 (T): CB 70.600 70.600 68.168 2.432 RESID 127 (T): H 7.220 7.220 6.670 0.550 RESID 128 (S): N 118.360 118.360 115.096 3.264 RESID 128 (S): HA 4.680 4.680 4.653 0.027 RESID 128 (S): C 175.720 175.720 173.844 1.876 RESID 128 (S): CA 56.250 56.250 56.665 -0.415 RESID 128 (S): CB 65.635 65.635 64.558 1.077 RESID 128 (S): H 7.411 7.411 8.011 -0.600 RESID 129 (P): HA 4.775 4.775 4.635 0.140 RESID 129 (P): CA 62.500 62.500 64.222 -1.722 RESID 129 (P): CB 32.400 32.400 32.455 -0.055 RESID 130 (K): N 122.014 122.014 120.331 1.683 RESID 130 (K): HA 4.233 4.233 4.306 -0.073 RESID 130 (K): CA 61.700 61.700 58.815 2.885 RESID 130 (K): CB 30.570 30.570 30.961 -0.391 RESID 131 (P): HA 4.518 4.518 4.558 -0.040 RESID 131 (P): C 174.000 174.000 175.193 -1.193 RESID 131 (P): CA 64.700 64.700 62.371 2.329 RESID 131 (P): CB 31.200 31.200 30.311 0.889 RESID 132 (V): N 113.260 113.260 117.033 -3.773 RESID 132 (V): HA 5.200 5.200 4.952 0.248 RESID 132 (V): C 175.210 175.210 174.961 0.249 RESID 132 (V): CA 59.620 59.620 60.002 -0.382 RESID 132 (V): CB 34.980 34.980 35.958 -0.978 RESID 132 (V): H 6.697 6.697 7.626 -0.929 RESID 133 (I): N 119.940 119.940 117.231 2.709 RESID 133 (I): HA 4.380 4.380 4.559 -0.179 RESID 133 (I): C 175.440 175.440 175.219 0.221 RESID 133 (I): CA 60.450 60.450 59.028 1.422 RESID 133 (I): CB 42.100 42.100 40.130 1.970 RESID 133 (I): H 8.756 8.756 8.775 -0.019 RESID 134 (A): N 122.632 122.632 123.883 -1.251 RESID 134 (A): HA 3.960 3.960 3.879 0.081 RESID 134 (A): C 178.312 178.312 177.202 1.110 RESID 134 (A): CA 53.080 53.080 54.575 -1.495 RESID 134 (A): CB 16.836 16.836 17.215 -0.379 RESID 134 (A): H 8.523 8.523 8.486 0.037 RESID 135 (D): N 117.366 117.366 122.752 -5.386 RESID 135 (D): HA 4.252 4.252 4.662 -0.410 RESID 135 (D): C 176.387 176.387 176.640 -0.253 RESID 135 (D): CA 55.210 55.210 53.348 1.862 RESID 135 (D): CB 39.700 39.700 41.240 -1.540 RESID 136 (G): N 104.310 104.310 108.071 -3.761 RESID 136 (G): C 174.922 174.922 174.913 0.009 RESID 136 (G): CA 45.100 45.100 45.395 -0.295 RESID 136 (G): H 7.610 7.610 8.309 -0.699 RESID 137 (Q): N 118.784 118.784 117.630 1.154 RESID 137 (Q): HA 4.055 4.055 4.414 -0.359 RESID 137 (Q): C 176.390 176.390 175.441 0.949 RESID 137 (Q): CA 57.640 57.640 55.847 1.793 RESID 137 (Q): CB 30.230 30.230 30.230 0.000 RESID 137 (Q): H 7.870 7.870 7.850 0.020 RESID 138 (L): N 118.040 118.040 115.950 2.090 RESID 138 (L): HA 4.987 4.987 5.022 -0.035 RESID 138 (L): C 175.913 175.913 175.218 0.695 RESID 138 (L): CA 53.600 53.600 53.240 0.359 RESID 138 (L): CB 46.400 46.400 44.867 1.532 RESID 138 (L): H 7.356 7.356 7.219 0.137 RESID 139 (F): N 119.060 119.060 119.119 -0.059 RESID 139 (F): HA 5.310 5.310 4.978 0.332 RESID 139 (F): C 178.780 178.780 178.145 0.635 RESID 139 (F): CA 56.850 56.850 57.451 -0.601 RESID 139 (F): CB 43.460 43.460 39.631 3.829 RESID 139 (F): H 10.094 10.094 8.912 1.182 RESID 140 (V): N 109.690 109.690 116.107 -6.417 RESID 140 (V): HA 3.481 3.481 3.799 -0.318 RESID 140 (V): C 172.790 172.790 175.539 -2.749 RESID 140 (V): CA 62.000 62.000 64.130 -2.130 RESID 140 (V): CB 30.550 30.550 31.520 -0.970 RESID 140 (V): H 7.470 7.470 8.187 -0.717 RESID 141 (G): N 107.060 107.060 105.183 1.877 RESID 141 (G): C 171.513 171.513 172.548 -1.035 RESID 141 (G): CA 45.430 45.430 44.282 1.148 RESID 141 (G): H 7.137 7.137 7.324 -0.187 RESID 142 (L): N 117.863 117.863 120.285 -2.422 RESID 142 (L): HA 2.975 2.975 4.196 -1.221 RESID 142 (L): C 173.640 173.640 175.135 -1.495 RESID 142 (L): CA 55.920 55.920 54.716 1.204 RESID 142 (L): CB 37.550 37.550 42.413 -4.863 RESID 142 (L): H 7.517 7.517 7.558 -0.041 RESID 143 (A): N 126.990 126.990 129.200 -2.210 RESID 143 (A): HA 4.277 4.277 4.610 -0.333 RESID 143 (A): C 175.730 175.730 175.936 -0.206 RESID 143 (A): CA 49.440 49.440 50.254 -0.814 RESID 143 (A): CB 23.310 23.310 19.446 3.864 RESID 143 (A): H 5.186 5.186 8.239 -3.053 RESID 144 (L): N 125.477 125.477 124.928 0.549 RESID 144 (L): HA 4.780 4.780 4.731 0.049 RESID 144 (L): C 174.473 174.473 175.180 -0.707 RESID 144 (L): CA 53.240 53.240 53.592 -0.352 RESID 144 (L): CB 45.300 45.300 45.316 -0.016 RESID 144 (L): H 8.758 8.758 8.275 0.483 RESID 145 (D): N 118.915 118.915 119.007 -0.092 RESID 145 (D): HA 5.532 5.532 5.223 0.309 RESID 145 (D): C 176.470 176.470 175.968 0.502 RESID 145 (D): CA 52.630 52.630 53.262 -0.632 RESID 145 (D): CB 43.000 43.000 44.421 -1.421 RESID 146 (E): N 124.813 124.813 123.476 1.337 RESID 146 (E): HA 4.376 4.376 4.515 -0.139 RESID 146 (E): C 177.290 177.290 176.600 0.690 RESID 146 (E): CA 56.120 56.120 56.249 -0.130 RESID 146 (E): CB 30.150 30.150 29.532 0.619 RESID 147 (T): N 118.328 118.328 113.922 4.406 RESID 147 (T): HA 4.200 4.200 4.627 -0.427 RESID 147 (T): C 175.683 175.683 175.035 0.648 RESID 147 (T): CA 66.250 66.250 62.751 3.499 RESID 147 (T): CB 69.600 69.600 69.514 0.086 RESID 147 (T): H 8.562 8.562 8.800 -0.238 RESID 148 (N): N 115.550 115.550 118.760 -3.210 RESID 148 (N): HA 4.987 4.987 4.913 0.074 RESID 148 (N): C 175.870 175.870 174.874 0.996 RESID 148 (N): CA 53.700 53.700 54.921 -1.221 RESID 148 (N): CB 41.880 41.880 39.880 2.000 RESID 148 (N): H 9.118 9.118 8.974 0.144 RESID 149 (Q): N 117.400 117.400 119.443 -2.043 RESID 149 (Q): HA 4.843 4.843 4.319 0.524 RESID 149 (Q): C 177.780 177.780 176.271 1.509 RESID 149 (Q): CA 53.900 53.900 55.185 -1.286 RESID 149 (Q): CB 29.300 29.300 28.732 0.568 RESID 149 (Q): H 7.555 7.555 7.876 -0.321 RESID 150 (Y): N 120.674 120.674 118.016 2.658 RESID 150 (Y): HA 4.528 4.528 4.347 0.181 RESID 150 (Y): C 177.830 177.830 176.740 1.090 RESID 150 (Y): CA 58.487 58.487 58.451 0.036 RESID 150 (Y): CB 36.600 36.600 36.905 -0.305 RESID 150 (Y): H 6.983 6.983 7.813 -0.830 RESID 151 (D): N 120.810 120.810 119.304 1.506 RESID 151 (D): HA 4.515 4.515 4.616 -0.101 RESID 151 (D): C 176.400 176.400 177.131 -0.731 RESID 151 (D): CA 55.400 55.400 55.969 -0.569 RESID 151 (D): CB 39.080 39.080 41.221 -2.141 RESID 152 (L): N 118.083 118.083 112.327 5.756 RESID 152 (L): HA 4.676 4.676 4.741 -0.065 RESID 152 (L): C 178.470 178.470 177.865 0.605 RESID 152 (L): CA 54.600 54.600 55.779 -1.179 RESID 152 (L): CB 42.600 42.600 43.260 -0.660 RESID 152 (L): H 7.453 7.453 7.399 0.054 RESID 153 (S): N 116.407 116.407 117.959 -1.552 RESID 153 (S): HA 3.960 3.960 4.029 -0.069 RESID 153 (S): C 174.590 174.590 175.878 -1.288 RESID 153 (S): CA 63.400 63.400 63.871 -0.471 RESID 153 (S): CB 63.100 63.100 62.867 0.233 RESID 153 (S): H 7.360 7.360 8.663 -1.303 RESID 154 (D): N 121.960 121.960 120.957 1.003 RESID 154 (D): HA 4.310 4.310 4.301 0.009 RESID 154 (D): C 178.640 178.640 177.641 0.999 RESID 154 (D): CA 59.000 59.000 57.607 1.393 RESID 154 (D): CB 39.570 39.570 40.938 -1.368 RESID 155 (E): N 121.310 121.310 119.067 2.243 RESID 155 (E): HA 4.185 4.185 4.046 0.139 RESID 155 (E): C 179.600 179.600 178.956 0.644 RESID 155 (E): CA 59.450 59.450 58.967 0.483 RESID 155 (E): CB 29.400 29.400 29.468 -0.068 RESID 156 (R): N 121.394 121.394 119.025 2.369 RESID 156 (R): HA 4.300 4.300 4.338 -0.038 RESID 156 (R): C 177.330 177.330 178.787 -1.457 RESID 156 (R): CA 60.460 60.460 58.487 1.973 RESID 156 (R): CB 30.760 30.760 30.331 0.429 RESID 157 (I): N 118.390 118.390 121.585 -3.195 RESID 157 (I): HA 3.434 3.434 3.748 -0.314 RESID 157 (I): C 178.814 178.814 177.687 1.127 RESID 157 (I): CA 66.694 66.694 65.757 0.937 RESID 157 (I): CB 38.853 38.853 37.843 1.010 RESID 157 (I): H 8.966 8.966 7.599 1.367 RESID 158 (Q): N 120.060 120.060 118.709 1.351 RESID 158 (Q): HA 3.956 3.956 3.980 -0.024 RESID 158 (Q): C 178.843 178.843 178.984 -0.141 RESID 158 (Q): CA 60.600 60.600 58.888 1.712 RESID 158 (Q): CB 28.390 28.390 27.930 0.460 RESID 158 (Q): H 8.394 8.394 7.886 0.508 RESID 159 (S): N 115.613 115.613 116.004 -0.391 RESID 159 (S): HA 4.455 4.455 4.500 -0.045 RESID 159 (S): C 177.330 177.330 176.801 0.529 RESID 159 (S): CA 62.400 62.400 61.160 1.240 RESID 159 (S): CB 63.760 63.760 63.412 0.348 RESID 159 (S): H 8.460 8.460 8.156 0.304 RESID 160 (W): N 126.820 126.820 125.003 1.817 RESID 160 (W): HA 4.465 4.465 4.151 0.314 RESID 160 (W): C 178.050 178.050 177.638 0.412 RESID 160 (W): CA 62.700 62.700 61.838 0.862 RESID 160 (W): CB 29.360 29.360 29.336 0.024 RESID 160 (W): H 9.318 9.318 8.486 0.832 RESID 161 (C): N 116.750 116.750 117.845 -1.095 RESID 161 (C): HA 3.883 3.883 3.745 0.138 RESID 161 (C): C 176.270 176.270 176.742 -0.472 RESID 161 (C): CA 65.360 65.360 64.278 1.082 RESID 161 (C): CB 27.880 27.880 27.084 0.796 RESID 161 (C): H 8.950 8.950 9.059 -0.109 RESID 162 (E): N 118.096 118.096 120.001 -1.905 RESID 162 (E): HA 3.930 3.930 4.033 -0.103 RESID 162 (E): C 178.680 178.680 177.516 1.164 RESID 162 (E): CA 59.730 59.730 59.074 0.656 RESID 162 (E): CB 29.430 29.430 29.355 0.075 RESID 163 (Q): N 120.790 120.790 117.806 2.984 RESID 163 (Q): HA 4.177 4.177 4.140 0.037 RESID 163 (Q): C 179.690 179.690 178.271 1.419 RESID 163 (Q): CA 59.540 59.540 57.804 1.736 RESID 163 (Q): CB 29.000 29.000 29.124 -0.124 RESID 163 (Q): H 8.205 8.205 7.521 0.684 RESID 164 (I): N 114.860 114.860 118.859 -3.999 RESID 164 (I): HA 4.043 4.043 3.876 0.167 RESID 164 (I): C 178.680 178.680 177.240 1.440 RESID 164 (I): CA 66.210 66.210 64.010 2.200 RESID 164 (I): CB 37.700 37.700 37.632 0.068 RESID 164 (I): H 9.005 9.005 8.016 0.989 RESID 165 (L): N 123.900 123.900 116.923 6.977 RESID 165 (L): HA 4.150 4.150 4.225 -0.075 RESID 165 (L): C 180.520 180.520 177.521 2.999 RESID 165 (L): CA 58.300 58.300 57.056 1.244 RESID 165 (L): CB 41.050 41.050 41.107 -0.057 RESID 165 (L): H 7.825 7.825 7.987 -0.162 RESID 166 (N): N 120.112 120.112 118.178 1.934 RESID 166 (N): HA 4.583 4.583 4.673 -0.090 RESID 166 (N): C 178.440 178.440 177.154 1.286 RESID 166 (N): CA 56.420 56.420 55.426 0.994 RESID 166 (N): CB 38.420 38.420 39.675 -1.255 RESID 166 (N): H 7.760 7.760 8.002 -0.242 RESID 167 (E): N 121.370 121.370 120.806 0.564 RESID 167 (E): HA 4.103 4.103 4.042 0.061 RESID 167 (E): C 180.332 180.332 179.112 1.220 RESID 167 (E): CA 60.150 60.150 59.362 0.788 RESID 167 (E): CB 31.020 31.020 29.601 1.419 RESID 168 (M): N 118.532 118.532 117.109 1.423 RESID 168 (M): HA 4.015 4.015 4.403 -0.388 RESID 168 (M): C 176.600 176.600 177.868 -1.268 RESID 168 (M): CA 59.300 59.300 59.064 0.236 RESID 168 (M): CB 33.400 33.400 33.162 0.238 RESID 168 (M): H 8.718 8.718 8.325 0.393 RESID 169 (A): N 121.922 121.922 121.736 0.186 RESID 169 (A): HA 4.174 4.174 4.269 -0.095 RESID 169 (A): C 179.410 179.410 179.217 0.193 RESID 169 (A): CA 54.400 54.400 54.471 -0.071 RESID 169 (A): CB 18.410 18.410 18.644 -0.234 RESID 169 (A): H 7.448 7.448 7.877 -0.429 RESID 170 (E): N 117.300 117.300 116.245 1.055 RESID 170 (E): HA 4.095 4.095 4.151 -0.056 RESID 170 (E): C 177.470 177.470 179.089 -1.619 RESID 170 (E): CA 57.950 57.950 58.473 -0.523 RESID 170 (E): CB 29.775 29.775 29.617 0.158 RESID 171 (H): N 117.944 117.944 119.587 -1.643 RESID 171 (H): HA 4.500 4.500 4.377 0.123 RESID 171 (H): C 175.120 175.120 176.771 -1.651 RESID 171 (H): CA 57.200 57.200 58.905 -1.705 RESID 171 (H): CB 30.600 30.600 29.841 0.759 RESID 171 (H): H 7.788 7.788 7.914 -0.126 RESID 172 (Y): N 120.040 120.040 118.353 1.687 RESID 172 (Y): HA 4.593 4.593 4.363 0.230 RESID 172 (Y): C 174.612 174.612 175.449 -0.837 RESID 172 (Y): CA 57.980 57.980 58.431 -0.451 RESID 172 (Y): CB 38.980 38.980 38.508 0.472 RESID 172 (Y): H 7.820 7.820 8.068 -0.248 N HA C CA CB H RESID 3 (M): 2.220 0.274 -0.503 0.319 -3.018 -0.414 RESID 4 (G): 6.199 ----- -1.793 -0.634 ----- 0.087 RESID 5 (L): 2.892 1.048 1.417 0.392 2.462 0.322 RESID 6 (F): -0.252 -0.023 -1.505 -0.976 -0.599 -0.247 RESID 7 (Y): 0.189 -0.009 -2.072 -0.918 0.047 -0.335 RESID 8 (G): 1.085 ----- -0.191 -0.410 ----- -1.488 RESID 9 (S): 1.570 0.143 0.476 0.012 0.466 1.104 RESID 10 (S): 13.921 0.182 -0.421 1.603 0.287 2.760 RESID 11 (T): 2.607 0.517 -0.465 -1.976 -0.683 1.156 RESID 12 (C): -5.856 -0.111 0.958 2.999 1.040 -0.645 RESID 13 (Y): 7.549 -0.116 2.951 5.295 -0.716 3.335 RESID 14 (T): 11.579 0.070 1.460 1.393 -0.087 2.671 RESID 15 (E): -0.208 -0.211 -1.856 -0.420 1.165 ----- RESID 16 (M): 1.915 -0.075 1.224 0.018 0.207 0.242 RESID 17 (A): 0.126 -0.020 -0.880 0.104 -0.125 -0.266 RESID 18 (A): -0.009 -0.100 -0.199 -0.223 0.979 -0.830 RESID 19 (E): -1.426 -0.233 -0.820 0.185 -0.091 ----- RESID 20 (K): -0.154 0.062 0.068 0.066 0.411 ----- RESID 21 (I): 0.400 -0.285 -0.626 0.073 0.441 -0.498 RESID 22 (R): 0.257 -0.294 -0.783 -0.010 -0.803 ----- RESID 23 (D): -0.631 -0.045 -0.456 -0.427 -0.617 ----- RESID 24 (I): 1.932 0.011 0.368 -0.802 0.112 -0.242 RESID 25 (I): 4.188 -0.231 0.024 2.705 -0.757 0.441 RESID 26 (G): 3.668 ----- 1.445 -0.327 ----- 0.209 RESID 27 (P): ----- -0.373 0.053 1.183 0.169 ----- RESID 28 (E): -1.682 0.057 -0.322 -0.432 -0.937 ----- RESID 29 (L): 8.180 -0.078 0.184 0.766 1.053 0.326 RESID 30 (V): -2.417 -0.202 -1.401 -0.674 1.388 -0.549 RESID 31 (T): 2.059 -0.205 -0.392 0.717 -0.334 -0.395 RESID 32 (L): 0.830 0.085 0.184 0.003 1.203 0.081 RESID 33 (H): -0.276 -0.419 -1.645 0.209 0.670 0.388 RESID 34 (N): 0.864 -0.724 2.060 -0.537 -0.603 0.262 RESID 35 (L): 2.512 0.132 -0.161 0.119 1.520 0.373 RESID 36 (K): 4.303 -0.191 -0.779 0.988 0.769 ----- RESID 37 (D): -2.998 -0.014 -0.522 0.246 1.168 ----- RESID 38 (D): -0.122 0.017 -1.155 -1.696 -0.094 ----- RESID 39 (S): -2.889 -0.114 0.724 -1.368 1.090 -0.238 RESID 40 (P): ----- -0.326 -1.059 -0.042 -0.341 ----- RESID 41 (K): 1.303 -0.139 0.954 -0.928 0.364 ----- RESID 42 (L): 1.129 -0.161 -0.165 0.016 1.002 0.063 RESID 43 (M): 0.372 -0.556 0.601 1.625 0.684 0.298 RESID 44 (E): -6.347 -0.579 -0.747 0.921 -0.397 ----- RESID 45 (Q): -2.790 0.151 -1.742 -1.373 -0.515 0.011 RESID 46 (Y): -0.999 0.301 -1.652 -0.989 3.345 -0.213 RESID 47 (D): -0.380 0.084 0.427 -0.599 1.083 ----- RESID 48 (V): 2.530 0.208 0.146 -1.132 -0.063 0.269 RESID 49 (L): 4.930 0.236 -0.568 -1.626 -0.998 0.442 RESID 50 (I): 3.574 0.622 0.720 -1.035 -0.785 0.002 RESID 51 (L): -0.918 0.369 -1.321 -0.757 -2.529 0.133 RESID 52 (G): -3.396 ----- 2.331 -0.032 ----- -0.129 RESID 53 (I): 3.691 0.430 -0.221 0.092 3.786 0.540 RESID 54 (P): ----- 0.481 -1.545 -0.137 -0.893 ----- RESID 55 (T): -5.593 -0.209 -1.621 -0.669 0.200 -1.514 RESID 56 (W): 3.391 -1.951 -2.246 -0.092 0.985 -0.374 RESID 57 (D): -4.853 0.329 -1.270 1.021 0.159 ----- RESID 58 (F): -2.487 -0.370 -0.295 1.073 -2.166 0.260 RESID 59 (G): -0.693 ----- -1.181 0.740 ----- -0.654 RESID 60 (E): 0.658 -0.048 0.164 -0.930 -0.434 ----- RESID 61 (I): 0.502 -0.734 -0.875 0.696 -0.493 -0.161 RESID 62 (Q): 0.779 -0.103 0.267 1.915 -2.292 -3.216 RESID 63 (E): -2.481 -0.157 0.165 1.383 0.890 ----- RESID 64 (D): -0.456 0.187 1.781 1.349 0.700 ----- RESID 65 (W): 0.137 -0.166 0.903 0.126 -0.108 -0.709 RESID 66 (E): 1.865 -0.029 -0.369 0.519 -0.414 ----- RESID 67 (A): -0.821 0.019 0.317 -0.168 -0.038 -0.527 RESID 68 (V): -4.459 0.328 -0.497 -2.914 0.001 -0.318 RESID 69 (W): 3.224 -0.030 1.551 -1.524 1.771 -0.786 RESID 70 (D): -4.018 0.086 -0.293 -1.384 -1.064 ----- RESID 71 (Q): 0.615 0.079 0.081 -0.729 0.298 0.290 RESID 72 (L): -1.858 -0.131 -0.017 -0.223 0.189 -0.451 RESID 73 (D): -2.818 -0.189 0.331 0.380 -0.885 ----- RESID 74 (D): -1.460 0.060 -0.494 0.116 0.191 ----- RESID 75 (L): -0.286 -0.168 0.970 -0.059 0.456 -0.241 RESID 76 (N): 5.685 -0.207 -0.080 0.028 -1.351 1.079 RESID 77 (L): 0.633 -0.190 -1.204 -1.766 0.376 0.285 RESID 78 (E): -1.056 -0.614 0.796 1.362 1.143 ----- RESID 79 (G): -0.189 ----- -0.105 0.426 ----- -0.292 RESID 80 (K): -1.100 -0.135 -0.591 0.401 -0.585 ----- RESID 81 (I): 1.264 0.087 -0.718 -1.556 -0.258 -0.357 RESID 82 (V): 1.847 0.258 -1.549 -0.052 -0.167 0.074 RESID 83 (A): 1.854 0.084 -0.514 -0.176 2.581 0.373 RESID 84 (L): -2.240 -0.140 -1.025 -0.267 1.480 1.323 RESID 85 (Y): -2.838 -0.329 -1.393 0.925 1.597 0.592 RESID 86 (G): 2.144 ----- -1.167 -0.464 ----- 0.377 RESID 87 (L): 5.123 0.105 2.137 0.841 -0.083 -1.103 RESID 88 (G): 1.932 ----- 1.470 0.907 ----- -0.186 RESID 89 (D): 3.729 0.075 -0.049 -0.361 -0.997 ----- RESID 90 (Q): 1.692 -0.769 -2.568 0.695 -0.562 -0.158 RESID 91 (L): -1.892 0.213 1.278 -0.327 -0.548 -1.746 RESID 92 (G): 5.645 ----- 0.964 0.331 ----- 0.524 RESID 93 (Y): -3.383 -0.259 -1.270 -1.757 -1.974 -0.586 RESID 94 (G): 4.616 ----- 1.882 2.914 ----- -0.781 RESID 95 (E): 0.469 -0.081 -1.159 -0.505 -1.612 ----- RESID 96 (W): 5.021 0.433 3.553 1.246 0.170 -0.179 RESID 97 (F): 4.654 1.072 -2.548 -3.025 0.622 -0.582 RESID 98 (L): -8.129 -0.151 2.062 0.067 -0.600 -0.924 RESID 99 (D): 1.701 -0.411 1.565 1.630 -0.910 ----- RESID 100 (A): -3.001 -0.229 -0.479 -0.031 1.086 0.791 RESID 101 (L): -1.859 -0.292 0.129 -0.066 0.851 -0.913 RESID 102 (G): -2.659 ----- -0.572 0.706 ----- -0.582 RESID 103 (M): -1.248 -0.004 1.074 0.088 0.681 0.578 RESID 104 (L): 3.443 0.525 -1.077 -0.026 0.032 -0.308 RESID 105 (H): -0.072 -0.157 0.073 0.201 -1.224 -0.326 RESID 106 (D): 0.738 -0.102 0.658 0.509 -0.613 ----- RESID 107 (K): 2.823 0.107 -1.487 -0.817 0.077 ----- RESID 108 (L): -2.588 -0.054 0.494 -0.880 0.834 -0.721 RESID 109 (S): 1.418 0.002 -1.276 0.921 -0.311 -0.354 RESID 110 (T): -6.726 0.414 0.228 -2.403 -0.142 -0.699 RESID 111 (K): 1.214 0.158 0.223 0.382 -0.705 ----- RESID 112 (G): 0.117 ----- 1.990 1.394 ----- 0.764 RESID 113 (V): -0.949 -0.021 -0.182 -1.410 -0.193 -0.191 RESID 114 (K): 4.135 -0.042 0.546 0.205 -1.621 ----- RESID 115 (F): 3.571 0.082 1.285 1.385 -0.827 -0.214 RESID 116 (V): 0.605 0.152 -0.483 -0.654 -0.342 0.369 RESID 117 (G): 1.028 ----- 1.564 2.403 ----- 1.237 RESID 118 (Y): 0.449 0.298 1.601 -3.133 -3.213 1.147 RESID 119 (W): 4.967 0.869 -0.939 -0.542 2.653 -0.257 RESID 120 (P): ----- 0.020 ----- 0.997 -0.524 ----- RESID 121 (T): -1.706 0.754 0.873 -2.085 1.440 -1.046 RESID 122 (E): 1.598 0.182 0.172 0.301 0.308 ----- RESID 123 (G): 2.351 ----- -0.588 0.057 ----- 0.390 RESID 124 (Y): -1.433 0.666 0.127 -2.433 0.703 0.190 RESID 125 (E): 4.025 0.066 -2.568 -0.460 -0.248 ----- RESID 126 (F): -1.490 0.314 -1.411 -1.495 0.838 -0.315 RESID 127 (T): -8.359 1.063 1.471 -2.009 2.432 0.550 RESID 128 (S): 3.264 0.027 1.876 -0.415 1.077 -0.600 RESID 129 (P): ----- 0.140 ----- -1.722 -0.055 ----- RESID 130 (K): 1.683 -0.073 ----- 2.885 -0.391 ----- RESID 131 (P): ----- -0.040 -1.193 2.329 0.889 ----- RESID 132 (V): -3.773 0.248 0.249 -0.382 -0.978 -0.929 RESID 133 (I): 2.709 -0.179 0.221 1.422 1.970 -0.019 RESID 134 (A): -1.251 0.081 1.110 -1.495 -0.379 0.037 RESID 135 (D): -5.386 -0.410 -0.253 1.862 -1.540 ----- RESID 136 (G): -3.761 ----- 0.009 -0.295 ----- -0.699 RESID 137 (Q): 1.154 -0.359 0.949 1.793 0.000 0.020 RESID 138 (L): 2.090 -0.035 0.695 0.359 1.532 0.137 RESID 139 (F): -0.059 0.332 0.635 -0.601 3.829 1.182 RESID 140 (V): -6.417 -0.318 -2.749 -2.130 -0.970 -0.717 RESID 141 (G): 1.877 ----- -1.035 1.148 ----- -0.187 RESID 142 (L): -2.422 -1.221 -1.495 1.204 -4.863 -0.041 RESID 143 (A): -2.210 -0.333 -0.206 -0.814 3.864 -3.053 RESID 144 (L): 0.549 0.049 -0.707 -0.352 -0.016 0.483 RESID 145 (D): -0.092 0.309 0.502 -0.632 -1.421 ----- RESID 146 (E): 1.337 -0.139 0.690 -0.130 0.619 ----- RESID 147 (T): 4.406 -0.427 0.648 3.499 0.086 -0.238 RESID 148 (N): -3.210 0.074 0.996 -1.221 2.000 0.144 RESID 149 (Q): -2.043 0.524 1.509 -1.286 0.568 -0.321 RESID 150 (Y): 2.658 0.181 1.090 0.036 -0.305 -0.830 RESID 151 (D): 1.506 -0.101 -0.731 -0.569 -2.141 ----- RESID 152 (L): 5.756 -0.065 0.605 -1.179 -0.660 0.054 RESID 153 (S): -1.552 -0.069 -1.288 -0.471 0.233 -1.303 RESID 154 (D): 1.003 0.009 0.999 1.393 -1.368 ----- RESID 155 (E): 2.243 0.139 0.644 0.483 -0.068 ----- RESID 156 (R): 2.369 -0.038 -1.457 1.973 0.429 ----- RESID 157 (I): -3.195 -0.314 1.127 0.937 1.010 1.367 RESID 158 (Q): 1.351 -0.024 -0.141 1.712 0.460 0.508 RESID 159 (S): -0.391 -0.045 0.529 1.240 0.348 0.304 RESID 160 (W): 1.817 0.314 0.412 0.862 0.024 0.832 RESID 161 (C): -1.095 0.138 -0.472 1.082 0.796 -0.109 RESID 162 (E): -1.905 -0.103 1.164 0.656 0.075 ----- RESID 163 (Q): 2.984 0.037 1.419 1.736 -0.124 0.684 RESID 164 (I): -3.999 0.167 1.440 2.200 0.068 0.989 RESID 165 (L): 6.977 -0.075 2.999 1.244 -0.057 -0.162 RESID 166 (N): 1.934 -0.090 1.286 0.994 -1.255 -0.242 RESID 167 (E): 0.564 0.061 1.220 0.788 1.419 ----- RESID 168 (M): 1.423 -0.388 -1.268 0.236 0.238 0.393 RESID 169 (A): 0.186 -0.095 0.193 -0.071 -0.234 -0.429 RESID 170 (E): 1.055 -0.056 -1.619 -0.523 0.158 ----- RESID 171 (H): -1.643 0.123 -1.651 -1.705 0.759 -0.126 RESID 172 (Y): 1.687 0.230 -0.837 -0.451 0.472 -0.248 DATA CS_STAT_INFO N RMS: 3.317 ppm Count: 165 Average Difference: -0.517 +/- 3.286 ppm DATA CS_STAT_INFO HA RMS: 0.452 ppm Count: 186 Average Difference: -0.009 +/- 0.453 ppm DATA CS_STAT_INFO C RMS: 1.180 ppm Count: 168 Average Difference: 0.014 +/- 1.183 ppm DATA CS_STAT_INFO CA RMS: 1.263 ppm Count: 171 Average Difference: -0.074 +/- 1.265 ppm DATA CS_STAT_INFO CB RMS: 1.238 ppm Count: 155 Average Difference: -0.096 +/- 1.238 ppm DATA CS_STAT_INFO HN RMS: 0.858 ppm Count: 123 Average Difference: 0.032 +/- 0.860 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (N): N 123.320 123.320 120.026 3.294 RESID 2 (N): HA 5.208 5.208 5.094 0.114 RESID 2 (N): C 174.590 174.590 174.350 0.240 RESID 2 (N): CA 53.000 53.000 52.803 0.197 RESID 2 (N): CB 39.970 39.970 40.353 -0.383 RESID 2 (N): H 9.428 9.428 8.347 1.081 RESID 3 (M): N 120.920 120.920 119.111 1.809 RESID 3 (M): HA 5.530 5.530 5.286 0.244 RESID 3 (M): C 174.400 174.400 174.941 -0.541 RESID 3 (M): CA 54.643 54.643 54.337 0.306 RESID 3 (M): CB 34.637 34.637 37.462 -2.825 RESID 3 (M): H 8.751 8.751 9.188 -0.437 RESID 4 (G): N 115.542 115.542 109.558 5.984 RESID 4 (G): C 170.413 170.413 172.336 -1.923 RESID 4 (G): CA 43.102 43.102 43.868 -0.766 RESID 4 (G): H 8.927 8.927 9.020 -0.093 RESID 5 (L): N 131.030 131.030 127.990 3.040 RESID 5 (L): HA 6.402 6.402 5.319 1.083 RESID 5 (L): C 175.952 175.952 174.546 1.406 RESID 5 (L): CA 53.450 53.450 53.239 0.211 RESID 5 (L): CB 44.592 44.592 42.329 2.263 RESID 5 (L): H 8.928 8.928 8.665 0.263 RESID 6 (F): N 125.790 125.790 126.100 -0.310 RESID 6 (F): HA 5.740 5.740 5.692 0.048 RESID 6 (F): C 174.300 174.300 175.574 -1.274 RESID 6 (F): CA 55.320 55.320 56.309 -0.989 RESID 6 (F): CB 41.230 41.230 42.024 -0.794 RESID 6 (F): H 9.237 9.237 9.566 -0.329 RESID 7 (Y): N 117.289 117.289 117.390 -0.101 RESID 7 (Y): HA 5.965 5.965 5.904 0.061 RESID 7 (Y): C 171.262 171.262 173.287 -2.025 RESID 7 (Y): CA 55.400 55.400 56.090 -0.690 RESID 7 (Y): CB 41.240 41.240 41.487 -0.247 RESID 7 (Y): H 8.125 8.125 8.670 -0.545 RESID 8 (G): N 107.420 107.420 106.928 0.492 RESID 8 (G): C 172.000 172.000 172.215 -0.215 RESID 8 (G): CA 43.944 43.944 44.288 -0.344 RESID 8 (G): H 7.031 7.031 8.516 -1.485 RESID 9 (S): N 118.150 118.150 116.114 2.036 RESID 9 (S): HA 5.200 5.200 5.128 0.072 RESID 9 (S): C 175.000 175.000 173.904 1.096 RESID 9 (S): CA 57.570 57.570 57.400 0.170 RESID 9 (S): CB 66.700 66.700 65.906 0.794 RESID 9 (S): H 9.604 9.604 8.126 1.478 RESID 10 (S): N 131.193 131.193 120.161 11.032 RESID 10 (S): HA 4.775 4.775 4.418 0.357 RESID 10 (S): C 175.730 175.730 175.758 -0.028 RESID 10 (S): CA 61.750 61.750 60.512 1.238 RESID 10 (S): CB 64.400 64.400 63.581 0.819 RESID 10 (S): H 11.636 11.636 9.016 2.620 RESID 11 (T): N 115.848 115.848 116.336 -0.488 RESID 11 (T): HA 4.770 4.770 4.177 0.593 RESID 11 (T): C 173.700 173.700 174.882 -1.182 RESID 11 (T): CA 60.700 60.700 62.760 -2.060 RESID 11 (T): CB 67.430 67.430 69.124 -1.694 RESID 11 (T): H 9.550 9.550 8.469 1.081 RESID 12 (C): N 109.780 109.780 114.503 -4.723 RESID 12 (C): HA 4.070 4.070 4.828 -0.758 RESID 12 (C): C 176.220 176.220 175.269 0.951 RESID 12 (C): CA 63.600 63.600 58.349 5.251 RESID 12 (C): CB 26.400 26.400 27.962 -1.562 RESID 12 (C): H 7.437 7.437 7.631 -0.194 RESID 13 (Y): N 127.830 127.830 123.533 4.297 RESID 13 (Y): HA 4.103 4.103 4.330 -0.227 RESID 13 (Y): C 180.880 180.880 177.882 2.998 RESID 13 (Y): CA 65.100 65.100 59.847 5.253 RESID 13 (Y): CB 36.835 36.835 37.863 -1.028 RESID 13 (Y): H 10.886 10.886 7.732 3.154 RESID 14 (T): N 124.428 124.428 113.605 10.823 RESID 14 (T): HA 4.160 4.160 4.160 0.000 RESID 14 (T): C 177.760 177.760 176.355 1.405 RESID 14 (T): CA 67.823 67.823 66.358 1.465 RESID 14 (T): CB 68.040 68.040 68.047 -0.007 RESID 14 (T): H 11.405 11.405 8.642 2.763 RESID 15 (E): N 123.050 123.050 123.230 -0.180 RESID 15 (E): HA 2.890 2.890 3.115 -0.225 RESID 15 (E): C 176.392 176.392 178.348 -1.956 RESID 15 (E): CA 59.200 59.200 59.715 -0.515 RESID 15 (E): CB 30.450 30.450 29.287 1.163 RESID 16 (M): N 120.173 120.173 118.227 1.946 RESID 16 (M): HA 4.050 4.050 4.143 -0.093 RESID 16 (M): C 179.940 179.940 178.673 1.267 RESID 16 (M): CA 59.240 59.240 59.261 -0.021 RESID 16 (M): CB 32.970 32.970 32.847 0.123 RESID 16 (M): H 8.469 8.469 8.355 0.114 RESID 17 (A): N 121.930 121.930 121.854 0.076 RESID 17 (A): HA 3.836 3.836 3.876 -0.040 RESID 17 (A): C 177.900 177.900 178.804 -0.904 RESID 17 (A): CA 55.200 55.200 55.101 0.099 RESID 17 (A): CB 18.000 18.000 18.155 -0.155 RESID 17 (A): H 7.880 7.880 8.010 -0.130 RESID 18 (A): N 121.477 121.477 121.434 0.043 RESID 18 (A): HA 3.737 3.737 3.860 -0.123 RESID 18 (A): C 179.380 179.380 179.633 -0.253 RESID 18 (A): CA 55.000 55.000 55.179 -0.179 RESID 18 (A): CB 18.830 18.830 17.856 0.974 RESID 18 (A): H 7.374 7.374 8.327 -0.953 RESID 19 (E): N 116.650 116.650 118.088 -1.438 RESID 19 (E): HA 3.616 3.616 3.882 -0.266 RESID 19 (E): C 178.479 178.479 179.526 -1.047 RESID 19 (E): CA 59.730 59.730 59.491 0.239 RESID 19 (E): CB 29.300 29.300 29.384 -0.084 RESID 20 (K): N 119.470 119.470 120.084 -0.614 RESID 20 (K): HA 4.050 4.050 4.002 0.048 RESID 20 (K): C 179.116 179.116 178.925 0.191 RESID 20 (K): CA 59.830 59.830 59.740 0.090 RESID 20 (K): CB 32.850 32.850 32.492 0.358 RESID 21 (I): N 121.030 121.030 120.661 0.369 RESID 21 (I): HA 3.390 3.390 3.681 -0.291 RESID 21 (I): C 177.580 177.580 178.188 -0.608 RESID 21 (I): CA 65.820 65.820 65.751 0.069 RESID 21 (I): CB 38.348 38.348 37.909 0.439 RESID 21 (I): H 8.100 8.100 8.681 -0.581 RESID 22 (R): N 119.720 119.720 119.403 0.317 RESID 22 (R): HA 3.555 3.555 3.853 -0.298 RESID 22 (R): C 177.320 177.320 178.179 -0.859 RESID 22 (R): CA 59.720 59.720 59.614 0.106 RESID 22 (R): CB 28.932 28.932 29.640 -0.708 RESID 23 (D): N 118.730 118.730 119.353 -0.623 RESID 23 (D): HA 4.363 4.363 4.413 -0.050 RESID 23 (D): C 178.330 178.330 178.743 -0.413 RESID 23 (D): CA 56.950 56.950 57.360 -0.410 RESID 23 (D): CB 40.240 40.240 40.869 -0.629 RESID 24 (I): N 121.090 121.090 119.158 1.932 RESID 24 (I): HA 3.796 3.796 3.779 0.017 RESID 24 (I): C 178.250 178.250 177.920 0.330 RESID 24 (I): CA 64.150 64.150 64.941 -0.791 RESID 24 (I): CB 38.480 38.480 38.354 0.126 RESID 24 (I): H 7.910 7.910 8.140 -0.230 RESID 25 (I): N 121.406 121.406 117.209 4.197 RESID 25 (I): HA 3.646 3.646 3.868 -0.222 RESID 25 (I): C 176.800 176.800 176.782 0.018 RESID 25 (I): CA 65.700 65.700 63.027 2.673 RESID 25 (I): CB 38.190 38.190 38.920 -0.730 RESID 25 (I): H 8.476 8.476 8.024 0.452 RESID 26 (G): N 108.900 108.900 105.126 3.774 RESID 26 (G): C 173.710 173.710 172.271 1.439 RESID 26 (G): CA 44.330 44.330 44.651 -0.321 RESID 26 (G): H 8.016 8.016 7.807 0.209 RESID 27 (P): HA 4.338 4.338 4.687 -0.349 RESID 27 (P): C 177.200 177.200 177.100 0.100 RESID 27 (P): CA 64.686 64.686 63.574 1.112 RESID 27 (P): CB 32.200 32.200 32.053 0.147 RESID 28 (E): N 116.295 116.295 117.862 -1.567 RESID 28 (E): HA 4.270 4.270 4.225 0.045 RESID 28 (E): C 176.980 176.980 177.291 -0.311 RESID 28 (E): CA 57.740 57.740 58.123 -0.383 RESID 28 (E): CB 28.670 28.670 29.632 -0.962 RESID 29 (L): N 120.250 120.250 111.530 8.720 RESID 29 (L): HA 4.636 4.636 4.734 -0.098 RESID 29 (L): C 175.770 175.770 175.466 0.304 RESID 29 (L): CA 55.800 55.800 54.873 0.927 RESID 29 (L): CB 45.100 45.100 43.666 1.434 RESID 29 (L): H 7.940 7.940 7.630 0.310 RESID 30 (V): N 118.693 118.693 121.735 -3.042 RESID 30 (V): HA 4.648 4.648 4.991 -0.343 RESID 30 (V): C 174.347 174.347 175.827 -1.480 RESID 30 (V): CA 60.868 60.868 62.076 -1.208 RESID 30 (V): CB 34.580 34.580 33.229 1.351 RESID 30 (V): H 7.434 7.434 7.976 -0.542 RESID 31 (T): N 123.800 123.800 121.752 2.048 RESID 31 (T): HA 4.362 4.362 4.538 -0.176 RESID 31 (T): C 172.964 172.964 172.864 0.100 RESID 31 (T): CA 61.720 61.720 61.124 0.596 RESID 31 (T): CB 70.485 70.485 70.684 -0.199 RESID 31 (T): H 7.844 7.844 8.154 -0.310 RESID 32 (L): N 127.800 127.800 123.887 3.913 RESID 32 (L): HA 4.684 4.684 5.086 -0.402 RESID 32 (L): C 176.600 176.600 175.724 0.876 RESID 32 (L): CA 55.155 55.155 53.781 1.374 RESID 32 (L): CB 43.850 43.850 43.387 0.463 RESID 32 (L): H 8.660 8.660 8.275 0.385 RESID 33 (H): N 119.670 119.670 119.502 0.168 RESID 33 (H): HA 4.400 4.400 4.729 -0.329 RESID 33 (H): C 171.667 171.667 173.188 -1.521 RESID 33 (H): CA 55.200 55.200 54.893 0.307 RESID 33 (H): CB 32.200 32.200 32.200 0.000 RESID 33 (H): H 9.060 9.060 8.694 0.366 RESID 34 (N): N 124.068 124.068 123.392 0.676 RESID 34 (N): HA 3.434 3.434 4.063 -0.629 RESID 34 (N): C 178.000 178.000 176.089 1.911 RESID 34 (N): CA 51.429 51.429 51.521 -0.092 RESID 34 (N): CB 38.560 38.560 39.170 -0.610 RESID 34 (N): H 8.780 8.780 9.223 -0.443 RESID 35 (L): N 129.040 129.040 124.970 4.070 RESID 35 (L): HA 4.315 4.315 4.126 0.189 RESID 35 (L): C 177.700 177.700 177.434 0.266 RESID 35 (L): CA 56.480 56.480 57.069 -0.589 RESID 35 (L): CB 42.300 42.300 41.364 0.936 RESID 35 (L): H 8.821 8.821 8.212 0.609 RESID 36 (K): N 121.043 121.043 113.834 7.209 RESID 36 (K): HA 3.880 3.880 4.032 -0.152 RESID 36 (K): C 176.230 176.230 176.797 -0.567 RESID 36 (K): CA 59.420 59.420 57.611 1.809 RESID 36 (K): CB 33.270 33.270 31.897 1.373 RESID 37 (D): N 114.965 114.965 118.051 -3.086 RESID 37 (D): HA 4.777 4.777 4.767 0.010 RESID 37 (D): C 175.440 175.440 175.893 -0.453 RESID 37 (D): CA 54.711 54.711 54.645 0.066 RESID 37 (D): CB 44.700 44.700 43.180 1.520 RESID 38 (D): N 121.650 121.650 121.508 0.142 RESID 38 (D): HA 4.870 4.870 4.826 0.044 RESID 38 (D): C 174.852 174.852 176.139 -1.287 RESID 38 (D): CA 53.080 53.080 54.658 -1.578 RESID 38 (D): CB 42.110 42.110 42.266 -0.156 RESID 39 (S): N 115.207 115.207 117.420 -2.213 RESID 39 (S): HA 4.585 4.585 4.663 -0.078 RESID 39 (S): C 175.040 175.040 174.391 0.649 RESID 39 (S): CA 54.960 54.960 56.600 -1.640 RESID 39 (S): CB 64.720 64.720 63.571 1.149 RESID 39 (S): H 8.351 8.351 8.542 -0.191 RESID 40 (P): HA 4.005 4.005 4.289 -0.284 RESID 40 (P): C 176.730 176.730 177.804 -1.074 RESID 40 (P): CA 63.900 63.900 64.153 -0.253 RESID 40 (P): CB 31.400 31.400 31.845 -0.445 RESID 41 (K): N 121.150 121.150 119.520 1.630 RESID 41 (K): HA 3.912 3.912 3.979 -0.067 RESID 41 (K): C 179.600 179.600 178.612 0.988 RESID 41 (K): CA 58.200 58.200 59.416 -1.216 RESID 41 (K): CB 32.000 32.000 31.652 0.348 RESID 42 (L): N 118.103 118.103 115.779 2.324 RESID 42 (L): HA 4.037 4.037 4.132 -0.095 RESID 42 (L): C 178.760 178.760 178.804 -0.044 RESID 42 (L): CA 57.180 57.180 57.660 -0.480 RESID 42 (L): CB 41.973 41.973 40.935 1.038 RESID 42 (L): H 7.600 7.600 7.456 0.144 RESID 43 (M): N 118.917 118.917 116.634 2.283 RESID 43 (M): HA 3.750 3.750 4.424 -0.674 RESID 43 (M): C 177.680 177.680 176.753 0.927 RESID 43 (M): CA 59.730 59.730 57.938 1.792 RESID 43 (M): CB 32.700 32.700 31.803 0.897 RESID 43 (M): H 8.202 8.202 8.044 0.158 RESID 44 (E): N 110.924 110.924 117.471 -6.547 RESID 44 (E): HA 3.740 3.740 4.251 -0.511 RESID 44 (E): C 178.130 178.130 179.025 -0.895 RESID 44 (E): CA 59.400 59.400 58.133 1.267 RESID 44 (E): CB 29.550 29.550 29.972 -0.422 RESID 45 (Q): N 115.756 115.756 118.759 -3.003 RESID 45 (Q): HA 4.183 4.183 4.023 0.160 RESID 45 (Q): C 175.414 175.414 177.207 -1.793 RESID 45 (Q): CA 56.180 56.180 57.621 -1.441 RESID 45 (Q): CB 28.600 28.600 29.072 -0.472 RESID 45 (Q): H 7.516 7.516 7.544 -0.028 RESID 46 (Y): N 117.860 117.860 118.549 -0.689 RESID 46 (Y): HA 4.663 4.663 4.371 0.292 RESID 46 (Y): C 175.500 175.500 176.992 -1.492 RESID 46 (Y): CA 58.486 58.486 59.255 -0.769 RESID 46 (Y): CB 41.470 41.470 38.377 3.092 RESID 46 (Y): H 6.996 6.996 7.118 -0.122 RESID 47 (D): N 121.683 121.683 122.280 -0.597 RESID 47 (D): HA 4.700 4.700 4.629 0.071 RESID 47 (D): C 175.610 175.610 175.103 0.507 RESID 47 (D): CA 56.700 56.700 56.183 0.517 RESID 47 (D): CB 43.000 43.000 41.795 1.205 RESID 48 (V): N 118.628 118.628 116.631 1.997 RESID 48 (V): HA 5.034 5.034 4.786 0.248 RESID 48 (V): C 174.190 174.190 174.100 0.090 RESID 48 (V): CA 60.190 60.190 61.267 -1.077 RESID 48 (V): CB 36.100 36.100 35.880 0.220 RESID 48 (V): H 7.628 7.628 7.352 0.276 RESID 49 (L): N 128.190 128.190 123.766 4.424 RESID 49 (L): HA 5.603 5.603 5.546 0.057 RESID 49 (L): C 174.880 174.880 175.599 -0.719 RESID 49 (L): CA 52.240 52.240 53.461 -1.221 RESID 49 (L): CB 45.340 45.340 46.191 -0.851 RESID 49 (L): H 9.407 9.407 9.177 0.230 RESID 50 (I): N 124.550 124.550 120.788 3.762 RESID 50 (I): HA 5.700 5.700 5.075 0.625 RESID 50 (I): C 175.300 175.300 174.654 0.646 RESID 50 (I): CA 59.864 59.864 60.910 -1.046 RESID 50 (I): CB 40.250 40.250 40.955 -0.705 RESID 50 (I): H 9.238 9.238 9.195 0.043 RESID 51 (L): N 127.460 127.460 128.662 -1.202 RESID 51 (L): HA 6.185 6.185 5.821 0.364 RESID 51 (L): C 174.544 174.544 175.976 -1.432 RESID 51 (L): CA 52.820 52.820 53.720 -0.900 RESID 51 (L): CB 43.637 43.637 45.765 -2.128 RESID 51 (L): H 9.228 9.228 9.144 0.084 RESID 52 (G): N 107.760 107.760 112.189 -4.429 RESID 52 (G): C 174.710 174.710 172.535 2.175 RESID 52 (G): CA 43.870 43.870 43.642 0.228 RESID 52 (G): H 8.860 8.860 9.234 -0.374 RESID 53 (I): N 123.890 123.890 121.178 2.712 RESID 53 (I): HA 5.270 5.270 4.750 0.520 RESID 53 (I): C 172.630 172.630 172.854 -0.224 RESID 53 (I): CA 56.680 56.680 56.247 0.433 RESID 53 (I): CB 44.160 44.160 39.526 4.634 RESID 53 (I): H 8.458 8.458 8.182 0.276 RESID 54 (P): HA 5.388 5.388 4.882 0.506 RESID 54 (P): C 175.000 175.000 176.429 -1.429 RESID 54 (P): CA 61.600 61.600 62.255 -0.655 RESID 54 (P): CB 32.300 32.300 33.006 -0.706 RESID 55 (T): N 112.754 112.754 117.734 -4.980 RESID 55 (T): HA 4.452 4.452 4.902 -0.450 RESID 55 (T): C 172.480 172.480 174.109 -1.629 RESID 55 (T): CA 62.350 62.350 62.901 -0.551 RESID 55 (T): CB 70.230 70.230 70.576 -0.346 RESID 55 (T): H 6.523 6.523 8.333 -1.810 RESID 56 (W): N 130.044 130.044 124.859 5.185 RESID 56 (W): HA 2.715 2.715 4.714 -1.999 RESID 56 (W): C 172.890 172.890 175.183 -2.293 RESID 56 (W): CA 56.650 56.650 56.864 -0.214 RESID 56 (W): CB 33.000 33.000 32.691 0.309 RESID 56 (W): H 8.450 8.450 8.829 -0.379 RESID 57 (D): N 115.275 115.275 121.295 -6.020 RESID 57 (D): HA 4.352 4.352 4.295 0.057 RESID 57 (D): C 173.660 173.660 175.009 -1.349 RESID 57 (D): CA 56.230 56.230 55.706 0.524 RESID 57 (D): CB 40.170 40.170 40.132 0.038 RESID 58 (F): N 112.840 112.840 116.314 -3.474 RESID 58 (F): HA 3.324 3.324 4.052 -0.728 RESID 58 (F): C 175.730 175.730 175.632 0.098 RESID 58 (F): CA 58.823 58.823 58.155 0.668 RESID 58 (F): CB 34.754 34.754 37.171 -2.417 RESID 58 (F): H 7.640 7.640 8.070 -0.430 RESID 59 (G): N 104.940 104.940 107.858 -2.918 RESID 59 (G): C 173.750 173.750 174.876 -1.126 RESID 59 (G): CA 46.290 46.290 45.360 0.930 RESID 59 (G): H 8.024 8.024 8.711 -0.687 RESID 60 (E): N 120.045 120.045 119.238 0.807 RESID 60 (E): HA 4.413 4.413 4.537 -0.124 RESID 60 (E): C 176.050 176.050 176.111 -0.061 RESID 60 (E): CA 54.620 54.620 55.423 -0.803 RESID 60 (E): CB 30.610 30.610 30.943 -0.333 RESID 61 (I): N 120.790 120.790 121.536 -0.746 RESID 61 (I): HA 3.467 3.467 4.171 -0.704 RESID 61 (I): C 175.130 175.130 176.131 -1.001 RESID 61 (I): CA 61.547 61.547 61.300 0.247 RESID 61 (I): CB 38.850 38.850 38.988 -0.138 RESID 61 (I): H 8.200 8.200 7.985 0.215 RESID 62 (Q): N 124.520 124.520 122.441 2.079 RESID 62 (Q): HA 3.956 3.956 4.102 -0.146 RESID 62 (Q): C 177.160 177.160 177.086 0.074 RESID 62 (Q): CA 57.610 57.610 56.804 0.806 RESID 62 (Q): CB 27.650 27.650 29.986 -2.336 RESID 62 (Q): H 5.667 5.667 8.349 -2.682 RESID 63 (E): N 124.570 124.570 126.279 -1.709 RESID 63 (E): HA 3.986 3.986 4.251 -0.265 RESID 63 (E): C 177.300 177.300 177.370 -0.070 RESID 63 (E): CA 60.720 60.720 58.690 2.030 RESID 63 (E): CB 30.120 30.120 29.297 0.824 RESID 64 (D): N 119.060 119.060 120.112 -1.052 RESID 64 (D): HA 4.620 4.620 4.575 0.045 RESID 64 (D): C 179.180 179.180 177.893 1.287 RESID 64 (D): CA 57.950 57.950 56.169 1.781 RESID 64 (D): CB 40.950 40.950 41.103 -0.153 RESID 65 (W): N 121.070 121.070 121.866 -0.796 RESID 65 (W): HA 4.340 4.340 4.417 -0.077 RESID 65 (W): C 178.970 178.970 178.398 0.572 RESID 65 (W): CA 60.820 60.820 61.045 -0.225 RESID 65 (W): CB 30.400 30.400 29.912 0.488 RESID 65 (W): H 7.350 7.350 8.146 -0.796 RESID 66 (E): N 120.900 120.900 117.677 3.223 RESID 66 (E): HA 3.840 3.840 3.890 -0.050 RESID 66 (E): C 178.750 178.750 178.942 -0.192 RESID 66 (E): CA 60.000 60.000 59.279 0.721 RESID 66 (E): CB 28.860 28.860 29.155 -0.295 RESID 67 (A): N 119.130 119.130 119.751 -0.621 RESID 67 (A): HA 4.253 4.253 4.269 -0.016 RESID 67 (A): C 179.410 179.410 179.105 0.305 RESID 67 (A): CA 54.580 54.580 54.650 -0.070 RESID 67 (A): CB 18.810 18.810 18.864 -0.054 RESID 67 (A): H 7.640 7.640 7.612 0.028 RESID 68 (V): N 106.845 106.845 112.549 -5.704 RESID 68 (V): HA 4.810 4.810 4.424 0.386 RESID 68 (V): C 176.750 176.750 176.973 -0.223 RESID 68 (V): CA 59.610 59.610 62.806 -3.196 RESID 68 (V): CB 32.620 32.620 32.185 0.435 RESID 68 (V): H 7.219 7.219 7.492 -0.273 RESID 69 (W): N 127.630 127.630 123.776 3.854 RESID 69 (W): HA 4.238 4.238 4.262 -0.024 RESID 69 (W): C 178.670 178.670 177.024 1.646 RESID 69 (W): CA 61.220 61.220 62.645 -1.425 RESID 69 (W): CB 31.630 31.630 29.831 1.799 RESID 69 (W): H 7.832 7.832 8.372 -0.540 RESID 70 (D): N 114.544 114.544 118.204 -3.660 RESID 70 (D): HA 4.522 4.522 4.465 0.057 RESID 70 (D): C 178.670 178.670 178.998 -0.328 RESID 70 (D): CA 56.000 56.000 57.206 -1.206 RESID 70 (D): CB 39.850 39.850 40.995 -1.145 RESID 71 (Q): N 120.040 120.040 119.491 0.549 RESID 71 (Q): HA 4.184 4.184 4.129 0.055 RESID 71 (Q): C 178.910 178.910 178.814 0.096 RESID 71 (Q): CA 57.610 57.610 58.353 -0.743 RESID 71 (Q): CB 29.100 29.100 28.856 0.244 RESID 71 (Q): H 7.995 7.995 7.704 0.291 RESID 72 (L): N 117.400 117.400 119.085 -1.685 RESID 72 (L): HA 3.813 3.813 4.008 -0.195 RESID 72 (L): C 178.650 178.650 178.308 0.342 RESID 72 (L): CA 57.200 57.200 57.324 -0.124 RESID 72 (L): CB 41.410 41.410 41.243 0.167 RESID 72 (L): H 7.450 7.450 7.850 -0.400 RESID 73 (D): N 115.750 115.750 118.431 -2.681 RESID 73 (D): HA 4.168 4.168 4.408 -0.240 RESID 73 (D): C 177.560 177.560 177.578 -0.018 RESID 73 (D): CA 57.400 57.400 56.638 0.762 RESID 73 (D): CB 40.100 40.100 41.161 -1.061 RESID 74 (D): N 117.223 117.223 119.836 -2.613 RESID 74 (D): HA 4.703 4.703 4.591 0.112 RESID 74 (D): C 176.388 176.388 177.049 -0.661 RESID 74 (D): CA 54.500 54.500 55.096 -0.596 RESID 74 (D): CB 41.700 41.700 41.587 0.114 RESID 75 (L): N 118.316 118.316 119.449 -1.133 RESID 75 (L): HA 4.285 4.285 4.374 -0.089 RESID 75 (L): C 176.820 176.820 175.793 1.027 RESID 75 (L): CA 54.400 54.400 54.433 -0.033 RESID 75 (L): CB 43.280 43.280 42.510 0.770 RESID 75 (L): H 6.960 6.960 7.298 -0.338 RESID 76 (N): N 123.045 123.045 118.100 4.945 RESID 76 (N): HA 4.890 4.890 4.790 0.100 RESID 76 (N): C 174.950 174.950 174.779 0.171 RESID 76 (N): CA 52.050 52.050 52.670 -0.620 RESID 76 (N): CB 37.500 37.500 38.520 -1.020 RESID 76 (N): H 9.890 9.890 8.813 1.077 RESID 77 (L): N 123.494 123.494 123.309 0.185 RESID 77 (L): HA 4.370 4.370 4.545 -0.175 RESID 77 (L): C 175.040 175.040 176.340 -1.300 RESID 77 (L): CA 52.250 52.250 53.891 -1.641 RESID 77 (L): CB 42.900 42.900 42.403 0.497 RESID 77 (L): H 8.730 8.730 8.090 0.640 RESID 78 (E): N 120.870 120.870 121.652 -0.782 RESID 78 (E): HA 3.900 3.900 4.391 -0.491 RESID 78 (E): C 178.660 178.660 177.831 0.829 RESID 78 (E): CA 58.760 58.760 57.634 1.126 RESID 78 (E): CB 29.400 29.400 29.210 0.190 RESID 79 (G): N 113.240 113.240 114.064 -0.824 RESID 79 (G): C 174.460 174.460 174.271 0.189 RESID 79 (G): CA 45.430 45.430 45.341 0.089 RESID 79 (G): H 8.474 8.474 8.875 -0.401 RESID 80 (K): N 120.295 120.295 119.915 0.380 RESID 80 (K): HA 4.358 4.358 4.592 -0.234 RESID 80 (K): C 175.360 175.360 176.257 -0.897 RESID 80 (K): CA 56.970 56.970 56.243 0.727 RESID 80 (K): CB 33.200 33.200 33.688 -0.487 RESID 81 (I): N 122.400 122.400 123.217 -0.817 RESID 81 (I): HA 4.793 4.793 4.615 0.178 RESID 81 (I): C 174.760 174.760 175.473 -0.713 RESID 81 (I): CA 59.830 59.830 61.623 -1.793 RESID 81 (I): CB 38.700 38.700 38.783 -0.083 RESID 81 (I): H 7.400 7.400 7.954 -0.554 RESID 82 (V): N 127.840 127.840 125.961 1.879 RESID 82 (V): HA 5.262 5.262 5.065 0.197 RESID 82 (V): C 172.724 172.724 174.418 -1.694 RESID 82 (V): CA 60.410 60.410 60.271 0.139 RESID 82 (V): CB 35.400 35.400 34.999 0.401 RESID 82 (V): H 8.790 8.790 8.861 -0.071 RESID 83 (A): N 131.347 131.347 130.508 0.839 RESID 83 (A): HA 5.382 5.382 5.274 0.108 RESID 83 (A): C 175.750 175.750 176.433 -0.683 RESID 83 (A): CA 49.870 49.870 50.167 -0.297 RESID 83 (A): CB 23.450 23.450 21.013 2.437 RESID 83 (A): H 9.300 9.300 8.965 0.335 RESID 84 (L): N 124.200 124.200 126.636 -2.436 RESID 84 (L): HA 5.520 5.520 5.709 -0.189 RESID 84 (L): C 175.760 175.760 176.862 -1.102 RESID 84 (L): CA 53.500 53.500 53.837 -0.337 RESID 84 (L): CB 44.900 44.900 43.465 1.435 RESID 84 (L): H 10.287 10.287 9.040 1.247 RESID 85 (Y): N 115.912 115.912 119.065 -3.153 RESID 85 (Y): HA 4.960 4.960 5.410 -0.450 RESID 85 (Y): C 172.372 172.372 173.817 -1.445 RESID 85 (Y): CA 56.100 56.100 55.100 1.000 RESID 85 (Y): CB 43.030 43.030 41.510 1.520 RESID 85 (Y): H 9.257 9.257 8.820 0.437 RESID 86 (G): N 107.800 107.800 105.712 2.088 RESID 86 (G): C 170.330 170.330 171.575 -1.245 RESID 86 (G): CA 44.370 44.370 44.780 -0.410 RESID 86 (G): H 9.027 9.027 8.687 0.340 RESID 87 (L): N 123.458 123.458 118.467 4.991 RESID 87 (L): HA 5.465 5.465 5.258 0.207 RESID 87 (L): C 178.100 178.100 175.999 2.101 RESID 87 (L): CA 53.590 53.590 53.252 0.338 RESID 87 (L): CB 45.340 45.340 45.893 -0.553 RESID 87 (L): H 6.580 6.580 7.756 -1.176 RESID 88 (G): N 108.966 108.966 107.224 1.742 RESID 88 (G): C 172.820 172.820 171.520 1.300 RESID 88 (G): CA 46.660 46.660 46.215 0.445 RESID 88 (G): H 8.070 8.070 8.143 -0.073 RESID 89 (D): N 121.150 121.150 119.985 1.165 RESID 89 (D): HA 5.246 5.246 5.439 -0.193 RESID 89 (D): C 176.220 176.220 175.831 0.389 RESID 89 (D): CA 52.470 52.470 52.230 0.240 RESID 89 (D): CB 42.480 42.480 42.834 -0.353 RESID 90 (Q): N 123.970 123.970 123.283 0.687 RESID 90 (Q): HA 3.488 3.488 3.702 -0.214 RESID 90 (Q): C 173.646 173.646 176.552 -2.906 RESID 90 (Q): CA 58.310 58.310 56.788 1.522 RESID 90 (Q): CB 28.210 28.210 29.063 -0.853 RESID 90 (Q): H 8.623 8.623 8.792 -0.169 RESID 91 (L): N 118.017 118.017 120.401 -2.384 RESID 91 (L): HA 4.375 4.375 4.139 0.236 RESID 91 (L): C 180.160 180.160 178.764 1.396 RESID 91 (L): CA 56.060 56.060 56.588 -0.528 RESID 91 (L): CB 41.550 41.550 41.994 -0.444 RESID 91 (L): H 7.046 7.046 7.932 -0.886 RESID 92 (G): N 110.028 110.028 107.521 2.507 RESID 92 (G): C 174.912 174.912 174.570 0.342 RESID 92 (G): CA 46.180 46.180 46.476 -0.296 RESID 92 (G): H 9.238 9.238 8.739 0.499 RESID 93 (Y): N 115.910 115.910 117.777 -1.867 RESID 93 (Y): HA 5.009 5.009 5.008 0.001 RESID 93 (Y): C 176.850 176.850 175.662 1.188 RESID 93 (Y): CA 56.730 56.730 54.453 2.277 RESID 93 (Y): CB 38.130 38.130 36.760 1.370 RESID 93 (Y): H 6.962 6.962 7.582 -0.620 RESID 94 (G): N 111.630 111.630 111.100 0.530 RESID 94 (G): C 177.777 177.777 174.925 2.852 RESID 94 (G): CA 50.030 50.030 46.727 3.303 RESID 94 (G): H 7.835 7.835 7.840 -0.005 RESID 95 (E): N 122.450 122.450 120.358 2.092 RESID 95 (E): HA 3.918 3.918 3.785 0.133 RESID 95 (E): C 175.300 175.300 177.733 -2.433 RESID 95 (E): CA 58.100 58.100 58.858 -0.758 RESID 95 (E): CB 27.511 27.511 28.459 -0.948 RESID 96 (W): N 118.790 118.790 117.215 1.575 RESID 96 (W): HA 5.444 5.444 4.556 0.888 RESID 96 (W): C 179.280 179.280 177.135 2.145 RESID 96 (W): CA 57.015 57.015 57.237 -0.222 RESID 96 (W): CB 30.020 30.020 30.535 -0.515 RESID 96 (W): H 8.070 8.070 7.668 0.402 RESID 97 (F): N 128.067 128.067 121.576 6.491 RESID 97 (F): HA 5.305 5.305 4.340 0.965 RESID 97 (F): C 173.227 173.227 175.711 -2.484 RESID 97 (F): CA 56.720 56.720 59.144 -2.424 RESID 97 (F): CB 39.940 39.940 39.033 0.907 RESID 97 (F): H 7.165 7.165 7.282 -0.117 RESID 98 (L): N 114.306 114.306 122.863 -8.557 RESID 98 (L): HA 3.490 3.490 3.726 -0.236 RESID 98 (L): C 179.365 179.365 177.182 2.183 RESID 98 (L): CA 55.460 55.460 55.430 0.030 RESID 98 (L): CB 38.230 38.230 38.561 -0.331 RESID 98 (L): H 7.453 7.453 8.857 -1.404 RESID 99 (D): N 122.354 122.354 121.096 1.258 RESID 99 (D): HA 3.933 3.933 4.389 -0.456 RESID 99 (D): C 178.800 178.800 177.374 1.426 RESID 99 (D): CA 59.180 59.180 57.723 1.457 RESID 99 (D): CB 40.430 40.430 41.381 -0.951 RESID 100 (A): N 118.568 118.568 121.572 -3.004 RESID 100 (A): HA 3.840 3.840 4.095 -0.255 RESID 100 (A): C 178.500 178.500 179.065 -0.565 RESID 100 (A): CA 54.916 54.916 55.133 -0.216 RESID 100 (A): CB 19.660 19.660 18.576 1.084 RESID 100 (A): H 8.682 8.682 7.898 0.784 RESID 101 (L): N 118.815 118.815 120.604 -1.789 RESID 101 (L): HA 3.680 3.680 4.015 -0.335 RESID 101 (L): C 178.930 178.930 178.851 0.079 RESID 101 (L): CA 57.700 57.700 57.847 -0.147 RESID 101 (L): CB 42.400 42.400 41.579 0.821 RESID 101 (L): H 6.637 6.637 7.409 -0.772 RESID 102 (G): N 103.700 103.700 106.372 -2.672 RESID 102 (G): C 175.530 175.530 176.125 -0.595 RESID 102 (G): CA 48.000 48.000 47.302 0.698 RESID 102 (G): H 7.330 7.330 7.854 -0.524 RESID 103 (M): N 120.330 120.330 121.668 -1.338 RESID 103 (M): HA 4.254 4.254 4.261 -0.007 RESID 103 (M): C 179.688 179.688 178.655 1.033 RESID 103 (M): CA 59.615 59.615 59.617 -0.002 RESID 103 (M): CB 33.290 33.290 32.613 0.677 RESID 103 (M): H 8.407 8.407 7.907 0.500 RESID 104 (L): N 123.450 123.450 119.876 3.574 RESID 104 (L): HA 4.196 4.196 3.721 0.475 RESID 104 (L): C 177.620 177.620 178.761 -1.141 RESID 104 (L): CA 57.970 57.970 57.978 -0.008 RESID 104 (L): CB 41.300 41.300 41.282 0.018 RESID 104 (L): H 8.330 8.330 8.767 -0.437 RESID 105 (H): N 119.040 119.040 119.285 -0.245 RESID 105 (H): HA 3.877 3.877 4.054 -0.177 RESID 105 (H): C 177.100 177.100 177.024 0.076 RESID 105 (H): CA 60.970 60.970 60.834 0.136 RESID 105 (H): CB 28.593 28.593 29.827 -1.234 RESID 105 (H): H 8.050 8.050 8.407 -0.357 RESID 106 (D): N 119.950 119.950 119.131 0.819 RESID 106 (D): HA 4.330 4.330 4.381 -0.051 RESID 106 (D): C 179.300 179.300 178.405 0.895 RESID 106 (D): CA 57.810 57.810 57.283 0.527 RESID 106 (D): CB 40.400 40.400 41.154 -0.754 RESID 107 (K): N 122.060 122.060 119.983 2.077 RESID 107 (K): HA 4.133 4.133 4.057 0.076 RESID 107 (K): C 178.100 178.100 179.463 -1.363 RESID 107 (K): CA 58.200 58.200 58.700 -0.500 RESID 107 (K): CB 32.360 32.360 32.152 0.208 RESID 108 (L): N 115.610 115.610 117.882 -2.272 RESID 108 (L): HA 4.068 4.068 4.146 -0.078 RESID 108 (L): C 178.866 178.866 178.262 0.604 RESID 108 (L): CA 55.954 55.954 56.831 -0.877 RESID 108 (L): CB 42.160 42.160 41.563 0.597 RESID 108 (L): H 7.828 7.828 8.488 -0.660 RESID 109 (S): N 116.362 116.362 115.226 1.136 RESID 109 (S): HA 4.299 4.299 4.308 -0.009 RESID 109 (S): C 175.660 175.660 176.841 -1.181 RESID 109 (S): CA 62.350 62.350 61.323 1.027 RESID 109 (S): CB 62.815 62.815 63.076 -0.261 RESID 109 (S): H 8.278 8.278 8.583 -0.305 RESID 110 (T): N 110.230 110.230 116.325 -6.095 RESID 110 (T): HA 4.615 4.615 4.258 0.357 RESID 110 (T): C 175.990 175.990 175.469 0.521 RESID 110 (T): CA 62.090 62.090 64.535 -2.445 RESID 110 (T): CB 68.800 68.800 68.798 0.002 RESID 110 (T): H 7.211 7.211 7.834 -0.623 RESID 111 (K): N 119.900 119.900 119.579 0.321 RESID 111 (K): HA 4.512 4.512 4.374 0.138 RESID 111 (K): C 176.916 176.916 176.401 0.515 RESID 111 (K): CA 55.654 55.654 55.327 0.327 RESID 111 (K): CB 30.843 30.843 32.231 -1.388 RESID 112 (G): N 107.910 107.910 108.270 -0.360 RESID 112 (G): C 176.250 176.250 174.152 2.098 RESID 112 (G): CA 47.040 47.040 45.672 1.367 RESID 112 (G): H 8.366 8.366 7.535 0.831 RESID 113 (V): N 113.530 113.530 116.692 -3.162 RESID 113 (V): HA 4.474 4.474 4.496 -0.022 RESID 113 (V): C 174.630 174.630 174.726 -0.096 RESID 113 (V): CA 59.450 59.450 60.270 -0.820 RESID 113 (V): CB 32.550 32.550 32.749 -0.199 RESID 113 (V): H 6.903 6.903 6.996 -0.093 RESID 114 (K): N 123.020 123.020 119.401 3.619 RESID 114 (K): HA 4.505 4.505 4.478 0.027 RESID 114 (K): C 175.000 175.000 174.689 0.311 RESID 114 (K): CA 54.200 54.200 54.497 -0.297 RESID 114 (K): CB 33.340 33.340 34.534 -1.194 RESID 115 (F): N 123.290 123.290 120.161 3.129 RESID 115 (F): HA 5.713 5.713 5.713 0.000 RESID 115 (F): C 177.605 177.605 176.337 1.268 RESID 115 (F): CA 58.610 58.610 56.700 1.910 RESID 115 (F): CB 41.000 41.000 41.935 -0.935 RESID 115 (F): H 8.494 8.494 8.450 0.044 RESID 116 (V): N 115.790 115.790 115.455 0.335 RESID 116 (V): HA 4.492 4.492 4.224 0.268 RESID 116 (V): C 175.414 175.414 175.956 -0.542 RESID 116 (V): CA 58.986 58.986 59.438 -0.452 RESID 116 (V): CB 34.100 34.100 34.444 -0.344 RESID 116 (V): H 8.889 8.889 8.438 0.451 RESID 117 (G): N 108.300 108.300 107.879 0.421 RESID 117 (G): C 176.180 176.180 174.739 1.441 RESID 117 (G): CA 47.800 47.800 45.535 2.265 RESID 117 (G): H 9.810 9.810 8.630 1.180 RESID 118 (Y): N 120.050 120.050 119.548 0.502 RESID 118 (Y): HA 4.954 4.954 4.767 0.187 RESID 118 (Y): C 177.450 177.450 175.951 1.499 RESID 118 (Y): CA 56.240 56.240 57.493 -1.253 RESID 118 (Y): CB 36.110 36.110 39.086 -2.975 RESID 118 (Y): H 8.592 8.592 7.439 1.153 RESID 119 (W): N 125.500 125.500 121.468 4.032 RESID 119 (W): HA 6.028 6.028 5.098 0.930 RESID 119 (W): C 173.090 173.090 174.160 -1.070 RESID 119 (W): CA 53.900 53.900 54.352 -0.452 RESID 119 (W): CB 36.250 36.250 33.026 3.224 RESID 119 (W): H 7.926 7.926 8.159 -0.233 RESID 120 (P): HA 4.810 4.810 4.769 0.041 RESID 120 (P): CA 63.680 63.680 62.755 0.925 RESID 120 (P): CB 32.250 32.250 32.624 -0.374 RESID 121 (T): N 109.114 109.114 111.860 -2.746 RESID 121 (T): HA 4.142 4.142 3.415 0.727 RESID 121 (T): C 176.300 176.300 175.290 1.010 RESID 121 (T): CA 61.230 61.230 63.029 -1.799 RESID 121 (T): CB 69.890 69.890 68.225 1.665 RESID 121 (T): H 7.356 7.356 8.327 -0.971 RESID 122 (E): N 123.980 123.980 122.006 1.974 RESID 122 (E): HA 4.238 4.238 4.053 0.185 RESID 122 (E): C 177.830 177.830 177.832 -0.002 RESID 122 (E): CA 58.230 58.230 57.487 0.743 RESID 122 (E): CB 29.770 29.770 29.587 0.183 RESID 123 (G): N 114.570 114.570 112.030 2.540 RESID 123 (G): C 173.700 173.700 173.650 0.050 RESID 123 (G): CA 45.400 45.400 45.612 -0.212 RESID 123 (G): H 9.181 9.181 8.898 0.283 RESID 124 (Y): N 118.923 118.923 119.258 -0.335 RESID 124 (Y): HA 5.310 5.310 4.881 0.429 RESID 124 (Y): C 175.680 175.680 174.089 1.591 RESID 124 (Y): CA 56.470 56.470 57.096 -0.626 RESID 124 (Y): CB 41.000 41.000 42.296 -1.296 RESID 124 (Y): H 7.877 7.877 7.629 0.248 RESID 125 (E): N 124.890 124.890 121.589 3.301 RESID 125 (E): HA 4.700 4.700 4.704 -0.004 RESID 125 (E): C 172.880 172.880 175.128 -2.248 RESID 125 (E): CA 55.430 55.430 55.729 -0.299 RESID 125 (E): CB 31.420 31.420 32.244 -0.824 RESID 126 (F): N 119.166 119.166 120.022 -0.856 RESID 126 (F): HA 4.809 4.809 4.807 0.002 RESID 126 (F): C 173.750 173.750 174.359 -0.609 RESID 126 (F): CA 56.790 56.790 58.435 -1.645 RESID 126 (F): CB 40.050 40.050 39.135 0.915 RESID 126 (F): H 7.716 7.716 8.017 -0.301 RESID 127 (T): N 106.800 106.800 115.970 -9.170 RESID 127 (T): HA 4.400 4.400 3.152 1.248 RESID 127 (T): C 175.300 175.300 174.185 1.115 RESID 127 (T): CA 61.100 61.100 63.089 -1.989 RESID 127 (T): CB 70.600 70.600 68.112 2.488 RESID 127 (T): H 7.220 7.220 6.202 1.018 RESID 128 (S): N 118.360 118.360 115.358 3.002 RESID 128 (S): HA 4.680 4.680 4.650 0.030 RESID 128 (S): C 175.720 175.720 173.822 1.898 RESID 128 (S): CA 56.250 56.250 57.105 -0.855 RESID 128 (S): CB 65.635 65.635 63.521 2.114 RESID 128 (S): H 7.411 7.411 7.642 -0.231 RESID 129 (P): HA 4.775 4.775 4.590 0.185 RESID 129 (P): CA 62.500 62.500 64.339 -1.839 RESID 129 (P): CB 32.400 32.400 32.321 0.079 RESID 130 (K): N 122.014 122.014 119.716 2.298 RESID 130 (K): HA 4.233 4.233 4.339 -0.106 RESID 130 (K): CA 61.700 61.700 58.587 3.114 RESID 130 (K): CB 30.570 30.570 31.160 -0.590 RESID 131 (P): HA 4.518 4.518 4.561 -0.043 RESID 131 (P): C 174.000 174.000 175.050 -1.050 RESID 131 (P): CA 64.700 64.700 62.237 2.463 RESID 131 (P): CB 31.200 31.200 30.135 1.065 RESID 132 (V): N 113.260 113.260 117.215 -3.955 RESID 132 (V): HA 5.200 5.200 4.816 0.384 RESID 132 (V): C 175.210 175.210 174.899 0.311 RESID 132 (V): CA 59.620 59.620 59.896 -0.276 RESID 132 (V): CB 34.980 34.980 35.827 -0.847 RESID 132 (V): H 6.697 6.697 7.548 -0.851 RESID 133 (I): N 119.940 119.940 117.374 2.566 RESID 133 (I): HA 4.380 4.380 4.456 -0.076 RESID 133 (I): C 175.440 175.440 175.182 0.258 RESID 133 (I): CA 60.450 60.450 58.925 1.525 RESID 133 (I): CB 42.100 42.100 39.912 2.188 RESID 133 (I): H 8.756 8.756 8.640 0.116 RESID 134 (A): N 122.632 122.632 123.881 -1.249 RESID 134 (A): HA 3.960 3.960 3.893 0.067 RESID 134 (A): C 178.312 178.312 177.220 1.092 RESID 134 (A): CA 53.080 53.080 54.575 -1.495 RESID 134 (A): CB 16.836 16.836 17.215 -0.379 RESID 134 (A): H 8.523 8.523 8.463 0.060 RESID 135 (D): N 117.366 117.366 122.697 -5.331 RESID 135 (D): HA 4.252 4.252 4.656 -0.404 RESID 135 (D): C 176.387 176.387 176.640 -0.253 RESID 135 (D): CA 55.210 55.210 53.350 1.860 RESID 135 (D): CB 39.700 39.700 41.252 -1.552 RESID 136 (G): N 104.310 104.310 108.052 -3.742 RESID 136 (G): C 174.922 174.922 174.895 0.027 RESID 136 (G): CA 45.100 45.100 45.358 -0.258 RESID 136 (G): H 7.610 7.610 8.298 -0.688 RESID 137 (Q): N 118.784 118.784 117.639 1.145 RESID 137 (Q): HA 4.055 4.055 4.409 -0.354 RESID 137 (Q): C 176.390 176.390 175.399 0.991 RESID 137 (Q): CA 57.640 57.640 55.786 1.853 RESID 137 (Q): CB 30.230 30.230 30.232 -0.002 RESID 137 (Q): H 7.870 7.870 7.850 0.020 RESID 138 (L): N 118.040 118.040 115.828 2.212 RESID 138 (L): HA 4.987 4.987 5.025 -0.038 RESID 138 (L): C 175.913 175.913 175.046 0.867 RESID 138 (L): CA 53.600 53.600 53.170 0.430 RESID 138 (L): CB 46.400 46.400 44.901 1.499 RESID 138 (L): H 7.356 7.356 7.160 0.196 RESID 139 (F): N 119.060 119.060 119.115 -0.055 RESID 139 (F): HA 5.310 5.310 4.862 0.448 RESID 139 (F): C 178.780 178.780 177.648 1.132 RESID 139 (F): CA 56.850 56.850 57.347 -0.497 RESID 139 (F): CB 43.460 43.460 39.832 3.628 RESID 139 (F): H 10.094 10.094 8.907 1.187 RESID 140 (V): N 109.690 109.690 115.126 -5.436 RESID 140 (V): HA 3.481 3.481 3.442 0.039 RESID 140 (V): C 172.790 172.790 175.608 -2.818 RESID 140 (V): CA 62.000 62.000 63.964 -1.964 RESID 140 (V): CB 30.550 30.550 31.455 -0.905 RESID 140 (V): H 7.470 7.470 8.062 -0.592 RESID 141 (G): N 107.060 107.060 105.183 1.877 RESID 141 (G): C 171.513 171.513 172.558 -1.045 RESID 141 (G): CA 45.430 45.430 44.327 1.103 RESID 141 (G): H 7.137 7.137 7.335 -0.198 RESID 142 (L): N 117.863 117.863 120.748 -2.885 RESID 142 (L): HA 2.975 2.975 4.064 -1.089 RESID 142 (L): C 173.640 173.640 175.100 -1.460 RESID 142 (L): CA 55.920 55.920 54.706 1.214 RESID 142 (L): CB 37.550 37.550 42.051 -4.501 RESID 142 (L): H 7.517 7.517 7.814 -0.297 RESID 143 (A): N 126.990 126.990 129.190 -2.200 RESID 143 (A): HA 4.277 4.277 4.467 -0.190 RESID 143 (A): C 175.730 175.730 175.786 -0.056 RESID 143 (A): CA 49.440 49.440 50.286 -0.846 RESID 143 (A): CB 23.310 23.310 19.546 3.764 RESID 143 (A): H 5.186 5.186 8.164 -2.978 RESID 144 (L): N 125.477 125.477 123.870 1.607 RESID 144 (L): HA 4.780 4.780 5.082 -0.302 RESID 144 (L): C 174.473 174.473 175.582 -1.109 RESID 144 (L): CA 53.240 53.240 53.402 -0.162 RESID 144 (L): CB 45.300 45.300 45.863 -0.563 RESID 144 (L): H 8.758 8.758 8.389 0.369 RESID 145 (D): N 118.915 118.915 119.380 -0.465 RESID 145 (D): HA 5.532 5.532 5.403 0.129 RESID 145 (D): C 176.470 176.470 175.840 0.630 RESID 145 (D): CA 52.630 52.630 53.185 -0.555 RESID 145 (D): CB 43.000 43.000 44.415 -1.415 RESID 146 (E): N 124.813 124.813 124.745 0.068 RESID 146 (E): HA 4.376 4.376 4.726 -0.350 RESID 146 (E): C 177.290 177.290 176.479 0.811 RESID 146 (E): CA 56.120 56.120 55.632 0.488 RESID 146 (E): CB 30.150 30.150 29.942 0.207 RESID 147 (T): N 118.328 118.328 113.461 4.867 RESID 147 (T): HA 4.200 4.200 4.602 -0.402 RESID 147 (T): C 175.683 175.683 174.087 1.596 RESID 147 (T): CA 66.250 66.250 63.222 3.028 RESID 147 (T): CB 69.600 69.600 70.333 -0.733 RESID 147 (T): H 8.562 8.562 8.524 0.038 RESID 148 (N): N 115.550 115.550 116.915 -1.365 RESID 148 (N): HA 4.987 4.987 4.703 0.284 RESID 148 (N): C 175.870 175.870 176.724 -0.854 RESID 148 (N): CA 53.700 53.700 53.569 0.131 RESID 148 (N): CB 41.880 41.880 40.006 1.874 RESID 148 (N): H 9.118 9.118 8.877 0.240 RESID 149 (Q): N 117.400 117.400 119.718 -2.318 RESID 149 (Q): HA 4.843 4.843 4.259 0.584 RESID 149 (Q): C 177.780 177.780 176.827 0.953 RESID 149 (Q): CA 53.900 53.900 56.046 -2.146 RESID 149 (Q): CB 29.300 29.300 28.113 1.187 RESID 149 (Q): H 7.555 7.555 8.903 -1.348 RESID 150 (Y): N 120.674 120.674 117.899 2.775 RESID 150 (Y): HA 4.528 4.528 4.267 0.261 RESID 150 (Y): C 177.830 177.830 176.235 1.595 RESID 150 (Y): CA 58.487 58.487 58.471 0.016 RESID 150 (Y): CB 36.600 36.600 36.628 -0.028 RESID 150 (Y): H 6.983 6.983 7.836 -0.853 RESID 151 (D): N 120.810 120.810 119.596 1.214 RESID 151 (D): HA 4.515 4.515 4.656 -0.141 RESID 151 (D): C 176.400 176.400 177.223 -0.823 RESID 151 (D): CA 55.400 55.400 55.942 -0.542 RESID 151 (D): CB 39.080 39.080 41.448 -2.368 RESID 152 (L): N 118.083 118.083 113.431 4.652 RESID 152 (L): HA 4.676 4.676 4.664 0.012 RESID 152 (L): C 178.470 178.470 178.264 0.206 RESID 152 (L): CA 54.600 54.600 56.061 -1.461 RESID 152 (L): CB 42.600 42.600 43.127 -0.527 RESID 152 (L): H 7.453 7.453 7.671 -0.218 RESID 153 (S): N 116.407 116.407 118.614 -2.207 RESID 153 (S): HA 3.960 3.960 4.010 -0.050 RESID 153 (S): C 174.590 174.590 175.621 -1.031 RESID 153 (S): CA 63.400 63.400 63.339 0.061 RESID 153 (S): CB 63.100 63.100 62.947 0.153 RESID 153 (S): H 7.360 7.360 8.621 -1.261 RESID 154 (D): N 121.960 121.960 120.667 1.293 RESID 154 (D): HA 4.310 4.310 4.317 -0.007 RESID 154 (D): C 178.640 178.640 177.712 0.928 RESID 154 (D): CA 59.000 59.000 57.167 1.833 RESID 154 (D): CB 39.570 39.570 40.953 -1.383 RESID 155 (E): N 121.310 121.310 117.993 3.317 RESID 155 (E): HA 4.185 4.185 4.058 0.127 RESID 155 (E): C 179.600 179.600 178.792 0.808 RESID 155 (E): CA 59.450 59.450 58.916 0.534 RESID 155 (E): CB 29.400 29.400 29.523 -0.123 RESID 156 (R): N 121.394 121.394 118.973 2.421 RESID 156 (R): HA 4.300 4.300 4.244 0.056 RESID 156 (R): C 177.330 177.330 178.647 -1.317 RESID 156 (R): CA 60.460 60.460 58.288 2.172 RESID 156 (R): CB 30.760 30.760 30.309 0.451 RESID 157 (I): N 118.390 118.390 121.285 -2.895 RESID 157 (I): HA 3.434 3.434 3.740 -0.306 RESID 157 (I): C 178.814 178.814 177.734 1.080 RESID 157 (I): CA 66.694 66.694 65.695 0.999 RESID 157 (I): CB 38.853 38.853 37.812 1.040 RESID 157 (I): H 8.966 8.966 7.588 1.378 RESID 158 (Q): N 120.060 120.060 118.609 1.451 RESID 158 (Q): HA 3.956 3.956 3.978 -0.022 RESID 158 (Q): C 178.843 178.843 178.960 -0.117 RESID 158 (Q): CA 60.600 60.600 58.917 1.683 RESID 158 (Q): CB 28.390 28.390 27.892 0.498 RESID 158 (Q): H 8.394 8.394 7.877 0.517 RESID 159 (S): N 115.613 115.613 115.812 -0.199 RESID 159 (S): HA 4.455 4.455 4.497 -0.042 RESID 159 (S): C 177.330 177.330 176.766 0.564 RESID 159 (S): CA 62.400 62.400 61.025 1.375 RESID 159 (S): CB 63.760 63.760 63.386 0.373 RESID 159 (S): H 8.460 8.460 7.777 0.683 RESID 160 (W): N 126.820 126.820 125.012 1.808 RESID 160 (W): HA 4.465 4.465 4.113 0.352 RESID 160 (W): C 178.050 178.050 177.497 0.553 RESID 160 (W): CA 62.700 62.700 61.873 0.827 RESID 160 (W): CB 29.360 29.360 29.348 0.012 RESID 160 (W): H 9.318 9.318 8.408 0.910 RESID 161 (C): N 116.750 116.750 117.820 -1.070 RESID 161 (C): HA 3.883 3.883 3.760 0.123 RESID 161 (C): C 176.270 176.270 176.731 -0.461 RESID 161 (C): CA 65.360 65.360 64.246 1.114 RESID 161 (C): CB 27.880 27.880 27.100 0.780 RESID 161 (C): H 8.950 8.950 9.024 -0.074 RESID 162 (E): N 118.096 118.096 119.936 -1.840 RESID 162 (E): HA 3.930 3.930 4.021 -0.091 RESID 162 (E): C 178.680 178.680 177.447 1.233 RESID 162 (E): CA 59.730 59.730 59.058 0.672 RESID 162 (E): CB 29.430 29.430 29.344 0.086 RESID 163 (Q): N 120.790 120.790 117.692 3.098 RESID 163 (Q): HA 4.177 4.177 4.120 0.057 RESID 163 (Q): C 179.690 179.690 178.242 1.448 RESID 163 (Q): CA 59.540 59.540 57.713 1.827 RESID 163 (Q): CB 29.000 29.000 29.165 -0.165 RESID 163 (Q): H 8.205 8.205 7.511 0.694 RESID 164 (I): N 114.860 114.860 118.910 -4.050 RESID 164 (I): HA 4.043 4.043 3.857 0.186 RESID 164 (I): C 178.680 178.680 177.230 1.450 RESID 164 (I): CA 66.210 66.210 63.996 2.214 RESID 164 (I): CB 37.700 37.700 37.623 0.077 RESID 164 (I): H 9.005 9.005 8.046 0.959 RESID 165 (L): N 123.900 123.900 117.026 6.874 RESID 165 (L): HA 4.150 4.150 4.201 -0.051 RESID 165 (L): C 180.520 180.520 177.568 2.952 RESID 165 (L): CA 58.300 58.300 57.083 1.217 RESID 165 (L): CB 41.050 41.050 41.092 -0.042 RESID 165 (L): H 7.825 7.825 7.909 -0.084 RESID 166 (N): N 120.112 120.112 118.110 2.002 RESID 166 (N): HA 4.583 4.583 4.638 -0.055 RESID 166 (N): C 178.440 178.440 177.146 1.294 RESID 166 (N): CA 56.420 56.420 55.417 1.003 RESID 166 (N): CB 38.420 38.420 39.598 -1.178 RESID 166 (N): H 7.760 7.760 7.976 -0.216 RESID 167 (E): N 121.370 121.370 120.730 0.640 RESID 167 (E): HA 4.103 4.103 3.991 0.112 RESID 167 (E): C 180.332 180.332 179.005 1.327 RESID 167 (E): CA 60.150 60.150 59.293 0.857 RESID 167 (E): CB 31.020 31.020 29.525 1.495 RESID 168 (M): N 118.532 118.532 116.942 1.590 RESID 168 (M): HA 4.015 4.015 4.374 -0.359 RESID 168 (M): C 176.600 176.600 177.869 -1.269 RESID 168 (M): CA 59.300 59.300 58.967 0.333 RESID 168 (M): CB 33.400 33.400 33.154 0.246 RESID 168 (M): H 8.718 8.718 8.193 0.525 RESID 169 (A): N 121.922 121.922 121.931 -0.009 RESID 169 (A): HA 4.174 4.174 4.288 -0.114 RESID 169 (A): C 179.410 179.410 179.441 -0.031 RESID 169 (A): CA 54.400 54.400 54.468 -0.068 RESID 169 (A): CB 18.410 18.410 18.682 -0.272 RESID 169 (A): H 7.448 7.448 7.855 -0.407 RESID 170 (E): N 117.300 117.300 116.483 0.817 RESID 170 (E): HA 4.095 4.095 4.125 -0.030 RESID 170 (E): C 177.470 177.470 178.811 -1.341 RESID 170 (E): CA 57.950 57.950 58.408 -0.459 RESID 170 (E): CB 29.775 29.775 29.490 0.285 RESID 171 (H): N 117.944 117.944 119.129 -1.185 RESID 171 (H): HA 4.500 4.500 4.319 0.181 RESID 171 (H): C 175.120 175.120 176.663 -1.543 RESID 171 (H): CA 57.200 57.200 58.796 -1.596 RESID 171 (H): CB 30.600 30.600 29.691 0.909 RESID 171 (H): H 7.788 7.788 7.912 -0.124 RESID 172 (Y): N 120.040 120.040 118.341 1.699 RESID 172 (Y): HA 4.593 4.593 4.266 0.327 RESID 172 (Y): C 174.612 174.612 175.768 -1.156 RESID 172 (Y): CA 57.980 57.980 58.180 -0.200 RESID 172 (Y): CB 38.980 38.980 38.455 0.525 RESID 172 (Y): H 7.820 7.820 7.751 0.069 N HA C CA CB H RESID 3 (M): 1.809 0.244 -0.541 0.306 -2.825 -0.437 RESID 4 (G): 5.984 ----- -1.923 -0.766 ----- -0.093 RESID 5 (L): 3.040 1.083 1.406 0.211 2.263 0.263 RESID 6 (F): -0.310 0.048 -1.274 -0.989 -0.794 -0.329 RESID 7 (Y): -0.101 0.061 -2.025 -0.690 -0.247 -0.545 RESID 8 (G): 0.492 ----- -0.215 -0.344 ----- -1.485 RESID 9 (S): 2.036 0.072 1.096 0.170 0.794 1.478 RESID 10 (S): 11.032 0.357 -0.028 1.238 0.819 2.620 RESID 11 (T): -0.488 0.593 -1.182 -2.060 -1.694 1.081 RESID 12 (C): -4.723 -0.758 0.951 5.251 -1.562 -0.194 RESID 13 (Y): 4.297 -0.227 2.998 5.253 -1.028 3.154 RESID 14 (T): 10.823 0.000 1.405 1.465 -0.007 2.763 RESID 15 (E): -0.180 -0.225 -1.956 -0.515 1.163 ----- RESID 16 (M): 1.946 -0.093 1.267 -0.021 0.123 0.114 RESID 17 (A): 0.076 -0.040 -0.904 0.099 -0.155 -0.130 RESID 18 (A): 0.043 -0.123 -0.253 -0.179 0.974 -0.953 RESID 19 (E): -1.438 -0.266 -1.047 0.239 -0.084 ----- RESID 20 (K): -0.614 0.048 0.191 0.090 0.358 ----- RESID 21 (I): 0.369 -0.291 -0.608 0.069 0.439 -0.581 RESID 22 (R): 0.317 -0.298 -0.859 0.106 -0.708 ----- RESID 23 (D): -0.623 -0.050 -0.413 -0.410 -0.629 ----- RESID 24 (I): 1.932 0.017 0.330 -0.791 0.126 -0.230 RESID 25 (I): 4.197 -0.222 0.018 2.673 -0.730 0.452 RESID 26 (G): 3.774 ----- 1.439 -0.321 ----- 0.209 RESID 27 (P): ----- -0.349 0.100 1.112 0.147 ----- RESID 28 (E): -1.567 0.045 -0.311 -0.383 -0.962 ----- RESID 29 (L): 8.720 -0.098 0.304 0.927 1.434 0.310 RESID 30 (V): -3.042 -0.343 -1.480 -1.208 1.351 -0.542 RESID 31 (T): 2.048 -0.176 0.100 0.596 -0.199 -0.310 RESID 32 (L): 3.913 -0.402 0.876 1.374 0.463 0.385 RESID 33 (H): 0.168 -0.329 -1.521 0.307 0.000 0.366 RESID 34 (N): 0.676 -0.629 1.911 -0.092 -0.610 -0.443 RESID 35 (L): 4.070 0.189 0.266 -0.589 0.936 0.609 RESID 36 (K): 7.209 -0.152 -0.567 1.809 1.373 ----- RESID 37 (D): -3.086 0.010 -0.453 0.066 1.520 ----- RESID 38 (D): 0.142 0.044 -1.287 -1.578 -0.156 ----- RESID 39 (S): -2.213 -0.078 0.649 -1.640 1.149 -0.191 RESID 40 (P): ----- -0.284 -1.074 -0.253 -0.445 ----- RESID 41 (K): 1.630 -0.067 0.988 -1.216 0.348 ----- RESID 42 (L): 2.324 -0.095 -0.044 -0.480 1.038 0.144 RESID 43 (M): 2.283 -0.674 0.927 1.792 0.897 0.158 RESID 44 (E): -6.547 -0.511 -0.895 1.267 -0.422 ----- RESID 45 (Q): -3.003 0.160 -1.793 -1.441 -0.472 -0.028 RESID 46 (Y): -0.689 0.292 -1.492 -0.769 3.092 -0.122 RESID 47 (D): -0.597 0.071 0.507 0.517 1.205 ----- RESID 48 (V): 1.997 0.248 0.090 -1.077 0.220 0.276 RESID 49 (L): 4.424 0.057 -0.719 -1.221 -0.851 0.230 RESID 50 (I): 3.762 0.625 0.646 -1.046 -0.705 0.043 RESID 51 (L): -1.202 0.364 -1.432 -0.900 -2.128 0.084 RESID 52 (G): -4.429 ----- 2.175 0.228 ----- -0.374 RESID 53 (I): 2.712 0.520 -0.224 0.433 4.634 0.276 RESID 54 (P): ----- 0.506 -1.429 -0.655 -0.706 ----- RESID 55 (T): -4.980 -0.450 -1.629 -0.551 -0.346 -1.810 RESID 56 (W): 5.185 -1.999 -2.293 -0.214 0.309 -0.379 RESID 57 (D): -6.020 0.057 -1.349 0.524 0.038 ----- RESID 58 (F): -3.474 -0.728 0.098 0.668 -2.417 -0.430 RESID 59 (G): -2.918 ----- -1.126 0.930 ----- -0.687 RESID 60 (E): 0.807 -0.124 -0.061 -0.803 -0.333 ----- RESID 61 (I): -0.746 -0.704 -1.001 0.247 -0.138 0.215 RESID 62 (Q): 2.079 -0.146 0.074 0.806 -2.336 -2.682 RESID 63 (E): -1.709 -0.265 -0.070 2.030 0.824 ----- RESID 64 (D): -1.052 0.045 1.287 1.781 -0.153 ----- RESID 65 (W): -0.796 -0.077 0.572 -0.225 0.488 -0.796 RESID 66 (E): 3.223 -0.050 -0.192 0.721 -0.295 ----- RESID 67 (A): -0.621 -0.016 0.305 -0.070 -0.054 0.028 RESID 68 (V): -5.704 0.386 -0.223 -3.196 0.435 -0.273 RESID 69 (W): 3.854 -0.024 1.646 -1.425 1.799 -0.540 RESID 70 (D): -3.660 0.057 -0.328 -1.206 -1.145 ----- RESID 71 (Q): 0.549 0.055 0.096 -0.743 0.244 0.291 RESID 72 (L): -1.685 -0.195 0.342 -0.124 0.167 -0.400 RESID 73 (D): -2.681 -0.240 -0.018 0.762 -1.061 ----- RESID 74 (D): -2.613 0.112 -0.661 -0.596 0.114 ----- RESID 75 (L): -1.133 -0.089 1.027 -0.033 0.770 -0.338 RESID 76 (N): 4.945 0.100 0.171 -0.620 -1.020 1.077 RESID 77 (L): 0.185 -0.175 -1.300 -1.641 0.497 0.640 RESID 78 (E): -0.782 -0.491 0.829 1.126 0.190 ----- RESID 79 (G): -0.824 ----- 0.189 0.089 ----- -0.401 RESID 80 (K): 0.380 -0.234 -0.897 0.727 -0.487 ----- RESID 81 (I): -0.817 0.178 -0.713 -1.793 -0.083 -0.554 RESID 82 (V): 1.879 0.197 -1.694 0.139 0.401 -0.071 RESID 83 (A): 0.839 0.108 -0.683 -0.297 2.437 0.335 RESID 84 (L): -2.436 -0.189 -1.102 -0.337 1.435 1.247 RESID 85 (Y): -3.153 -0.450 -1.445 1.000 1.520 0.437 RESID 86 (G): 2.088 ----- -1.245 -0.410 ----- 0.340 RESID 87 (L): 4.991 0.207 2.101 0.338 -0.553 -1.176 RESID 88 (G): 1.742 ----- 1.300 0.445 ----- -0.073 RESID 89 (D): 1.165 -0.193 0.389 0.240 -0.353 ----- RESID 90 (Q): 0.687 -0.214 -2.906 1.522 -0.853 -0.169 RESID 91 (L): -2.384 0.236 1.396 -0.528 -0.444 -0.886 RESID 92 (G): 2.507 ----- 0.342 -0.296 ----- 0.499 RESID 93 (Y): -1.867 0.001 1.188 2.277 1.370 -0.620 RESID 94 (G): 0.530 ----- 2.852 3.303 ----- -0.005 RESID 95 (E): 2.092 0.133 -2.433 -0.758 -0.948 ----- RESID 96 (W): 1.575 0.888 2.145 -0.222 -0.515 0.402 RESID 97 (F): 6.491 0.965 -2.484 -2.424 0.907 -0.117 RESID 98 (L): -8.557 -0.236 2.183 0.030 -0.331 -1.404 RESID 99 (D): 1.258 -0.456 1.426 1.457 -0.951 ----- RESID 100 (A): -3.004 -0.255 -0.565 -0.216 1.084 0.784 RESID 101 (L): -1.789 -0.335 0.079 -0.147 0.821 -0.772 RESID 102 (G): -2.672 ----- -0.595 0.698 ----- -0.524 RESID 103 (M): -1.338 -0.007 1.033 -0.002 0.677 0.500 RESID 104 (L): 3.574 0.475 -1.141 -0.008 0.018 -0.437 RESID 105 (H): -0.245 -0.177 0.076 0.136 -1.234 -0.357 RESID 106 (D): 0.819 -0.051 0.895 0.527 -0.754 ----- RESID 107 (K): 2.077 0.076 -1.363 -0.500 0.208 ----- RESID 108 (L): -2.272 -0.078 0.604 -0.877 0.597 -0.660 RESID 109 (S): 1.136 -0.009 -1.181 1.027 -0.261 -0.305 RESID 110 (T): -6.095 0.357 0.521 -2.445 0.002 -0.623 RESID 111 (K): 0.321 0.138 0.515 0.327 -1.388 ----- RESID 112 (G): -0.360 ----- 2.098 1.367 ----- 0.831 RESID 113 (V): -3.162 -0.022 -0.096 -0.820 -0.199 -0.093 RESID 114 (K): 3.619 0.027 0.311 -0.297 -1.194 ----- RESID 115 (F): 3.129 0.000 1.268 1.910 -0.935 0.044 RESID 116 (V): 0.335 0.268 -0.542 -0.452 -0.344 0.451 RESID 117 (G): 0.421 ----- 1.441 2.265 ----- 1.180 RESID 118 (Y): 0.502 0.187 1.499 -1.253 -2.975 1.153 RESID 119 (W): 4.032 0.930 -1.070 -0.452 3.224 -0.233 RESID 120 (P): ----- 0.041 ----- 0.925 -0.374 ----- RESID 121 (T): -2.746 0.727 1.010 -1.799 1.665 -0.971 RESID 122 (E): 1.974 0.185 -0.002 0.743 0.183 ----- RESID 123 (G): 2.540 ----- 0.050 -0.212 ----- 0.283 RESID 124 (Y): -0.335 0.429 1.591 -0.626 -1.296 0.248 RESID 125 (E): 3.301 -0.004 -2.248 -0.299 -0.824 ----- RESID 126 (F): -0.856 0.002 -0.609 -1.645 0.915 -0.301 RESID 127 (T): -9.170 1.248 1.115 -1.989 2.488 1.018 RESID 128 (S): 3.002 0.030 1.898 -0.855 2.114 -0.231 RESID 129 (P): ----- 0.185 ----- -1.839 0.079 ----- RESID 130 (K): 2.298 -0.106 ----- 3.114 -0.590 ----- RESID 131 (P): ----- -0.043 -1.050 2.463 1.065 ----- RESID 132 (V): -3.955 0.384 0.311 -0.276 -0.847 -0.851 RESID 133 (I): 2.566 -0.076 0.258 1.525 2.188 0.116 RESID 134 (A): -1.249 0.067 1.092 -1.495 -0.379 0.060 RESID 135 (D): -5.331 -0.404 -0.253 1.860 -1.552 ----- RESID 136 (G): -3.742 ----- 0.027 -0.258 ----- -0.688 RESID 137 (Q): 1.145 -0.354 0.991 1.853 -0.002 0.020 RESID 138 (L): 2.212 -0.038 0.867 0.430 1.499 0.196 RESID 139 (F): -0.055 0.448 1.132 -0.497 3.628 1.187 RESID 140 (V): -5.436 0.039 -2.818 -1.964 -0.905 -0.592 RESID 141 (G): 1.877 ----- -1.045 1.103 ----- -0.198 RESID 142 (L): -2.885 -1.089 -1.460 1.214 -4.501 -0.297 RESID 143 (A): -2.200 -0.190 -0.056 -0.846 3.764 -2.978 RESID 144 (L): 1.607 -0.302 -1.109 -0.162 -0.563 0.369 RESID 145 (D): -0.465 0.129 0.630 -0.555 -1.415 ----- RESID 146 (E): 0.068 -0.350 0.811 0.488 0.207 ----- RESID 147 (T): 4.867 -0.402 1.596 3.028 -0.733 0.038 RESID 148 (N): -1.365 0.284 -0.854 0.131 1.874 0.240 RESID 149 (Q): -2.318 0.584 0.953 -2.146 1.187 -1.348 RESID 150 (Y): 2.775 0.261 1.595 0.016 -0.028 -0.853 RESID 151 (D): 1.214 -0.141 -0.823 -0.542 -2.368 ----- RESID 152 (L): 4.652 0.012 0.206 -1.461 -0.527 -0.218 RESID 153 (S): -2.207 -0.050 -1.031 0.061 0.153 -1.261 RESID 154 (D): 1.293 -0.007 0.928 1.833 -1.383 ----- RESID 155 (E): 3.317 0.127 0.808 0.534 -0.123 ----- RESID 156 (R): 2.421 0.056 -1.317 2.172 0.451 ----- RESID 157 (I): -2.895 -0.306 1.080 0.999 1.040 1.378 RESID 158 (Q): 1.451 -0.022 -0.117 1.683 0.498 0.517 RESID 159 (S): -0.199 -0.042 0.564 1.375 0.373 0.683 RESID 160 (W): 1.808 0.352 0.553 0.827 0.012 0.910 RESID 161 (C): -1.070 0.123 -0.461 1.114 0.780 -0.074 RESID 162 (E): -1.840 -0.091 1.233 0.672 0.086 ----- RESID 163 (Q): 3.098 0.057 1.448 1.827 -0.165 0.694 RESID 164 (I): -4.050 0.186 1.450 2.214 0.077 0.959 RESID 165 (L): 6.874 -0.051 2.952 1.217 -0.042 -0.084 RESID 166 (N): 2.002 -0.055 1.294 1.003 -1.178 -0.216 RESID 167 (E): 0.640 0.112 1.327 0.857 1.495 ----- RESID 168 (M): 1.590 -0.359 -1.269 0.333 0.246 0.525 RESID 169 (A): -0.009 -0.114 -0.031 -0.068 -0.272 -0.407 RESID 170 (E): 0.817 -0.030 -1.341 -0.459 0.285 ----- RESID 171 (H): -1.185 0.181 -1.543 -1.596 0.909 -0.124 RESID 172 (Y): 1.699 0.327 -1.156 -0.200 0.525 0.069 DATA CS_STAT_INFO N RMS: 3.218 ppm Count: 165 Average Difference: -0.374 +/- 3.206 ppm DATA CS_STAT_INFO HA RMS: 0.457 ppm Count: 186 Average Difference: -0.001 +/- 0.459 ppm DATA CS_STAT_INFO C RMS: 1.196 ppm Count: 168 Average Difference: -0.012 +/- 1.199 ppm DATA CS_STAT_INFO CA RMS: 1.298 ppm Count: 171 Average Difference: -0.149 +/- 1.293 ppm DATA CS_STAT_INFO CB RMS: 1.257 ppm Count: 155 Average Difference: -0.094 +/- 1.258 ppm DATA CS_STAT_INFO HN RMS: 0.844 ppm Count: 123 Average Difference: 0.004 +/- 0.847 ppm