For BMRB entry 19438: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (K): N 124.740 124.740 119.940 4.800 RESID 2 (K): HA 4.810 4.810 4.908 -0.098 RESID 2 (K): C 173.640 173.640 174.627 -0.987 RESID 2 (K): CA 53.960 53.960 55.429 -1.469 RESID 2 (K): CB 34.850 34.850 37.073 -2.223 RESID 2 (K): H 8.620 8.620 8.200 0.420 RESID 3 (Y): N 114.840 114.840 118.845 -4.005 RESID 3 (Y): HA 5.252 5.252 5.145 0.107 RESID 3 (Y): C 174.920 174.920 174.431 0.489 RESID 3 (Y): CA 57.360 57.360 57.264 0.096 RESID 3 (Y): CB 43.170 43.170 41.533 1.637 RESID 3 (Y): H 8.927 8.927 9.451 -0.524 RESID 4 (D): N 119.790 119.790 122.842 -3.052 RESID 4 (D): HA 5.479 5.479 5.215 0.264 RESID 4 (D): C 175.780 175.780 174.478 1.302 RESID 4 (D): CA 52.900 52.900 52.180 0.720 RESID 4 (D): CB 43.970 43.970 44.069 -0.099 RESID 4 (D): H 9.170 9.170 9.237 -0.067 RESID 5 (V): N 122.030 122.030 127.340 -5.310 RESID 5 (V): HA 4.722 4.722 4.644 0.078 RESID 5 (V): C 174.520 174.520 173.598 0.922 RESID 5 (V): CA 62.100 62.100 60.581 1.520 RESID 5 (V): CB 31.720 31.720 34.342 -2.622 RESID 5 (V): H 8.733 8.733 9.012 -0.279 RESID 6 (V): N 128.380 128.380 130.501 -2.121 RESID 6 (V): HA 4.646 4.646 5.115 -0.469 RESID 6 (V): C 174.330 174.330 173.503 0.827 RESID 6 (V): CA 61.750 61.750 59.492 2.258 RESID 6 (V): CB 34.060 34.060 33.675 0.385 RESID 6 (V): H 9.338 9.338 8.803 0.535 RESID 7 (I): N 127.540 127.540 130.542 -3.002 RESID 7 (I): HA 5.160 5.160 4.847 0.313 RESID 7 (I): C 175.260 175.260 173.797 1.463 RESID 7 (I): CA 60.210 60.210 59.126 1.084 RESID 7 (I): CB 40.100 40.100 40.150 -0.050 RESID 7 (I): H 9.295 9.295 9.104 0.191 RESID 8 (I): N 126.500 126.500 129.377 -2.877 RESID 8 (I): HA 4.762 4.762 4.679 0.083 RESID 8 (I): CA 58.790 58.790 58.140 0.650 RESID 8 (I): CB 41.100 41.100 38.884 2.216 RESID 8 (I): H 9.573 9.573 9.162 0.411 RESID 9 (P): HA 5.325 5.325 4.994 0.331 RESID 9 (P): C 174.390 174.390 175.590 -1.200 RESID 9 (P): CA 61.070 61.070 61.729 -0.659 RESID 9 (P): CB 31.600 31.600 31.774 -0.174 RESID 10 (E): N 120.480 120.480 121.354 -0.874 RESID 10 (E): HA 4.773 4.773 4.843 -0.070 RESID 10 (E): C 174.950 174.950 175.480 -0.530 RESID 10 (E): CA 55.600 55.600 54.920 0.680 RESID 10 (E): CB 33.980 33.980 33.285 0.695 RESID 10 (E): H 9.218 9.218 9.009 0.209 RESID 11 (S): N 117.470 117.470 121.159 -3.689 RESID 11 (S): HA 4.686 4.686 4.266 0.420 RESID 11 (S): C 174.460 174.460 173.803 0.657 RESID 11 (S): CA 57.490 57.490 58.262 -0.772 RESID 11 (S): CB 64.820 64.820 63.152 1.668 RESID 11 (S): H 8.595 8.595 8.428 0.167 RESID 12 (F): N 122.760 122.760 124.325 -1.565 RESID 12 (F): HA 4.671 4.671 4.523 0.148 RESID 12 (F): C 175.440 175.440 175.484 -0.044 RESID 12 (F): CA 58.580 58.580 57.013 1.567 RESID 12 (F): CB 39.940 39.940 39.201 0.739 RESID 12 (F): H 8.298 8.298 7.551 0.747 RESID 13 (H): N 120.600 120.600 124.201 -3.601 RESID 13 (H): HA 4.615 4.615 4.855 -0.240 RESID 13 (H): C 174.530 174.530 174.895 -0.365 RESID 13 (H): CA 55.610 55.610 55.065 0.546 RESID 13 (H): CB 31.000 31.000 31.875 -0.875 RESID 13 (H): H 8.243 8.243 8.611 -0.368 RESID 14 (R): N 122.290 122.290 125.625 -3.335 RESID 14 (R): HA 4.219 4.219 4.433 -0.214 RESID 14 (R): C 176.070 176.070 175.780 0.290 RESID 14 (R): CA 56.580 56.580 55.439 1.141 RESID 14 (R): CB 30.790 30.790 30.495 0.295 RESID 14 (R): H 8.320 8.320 8.707 -0.387 RESID 15 (F): N 120.220 120.220 127.189 -6.969 RESID 15 (F): HA 4.696 4.696 4.509 0.187 RESID 15 (F): C 175.550 175.550 175.610 -0.060 RESID 15 (F): CA 57.630 57.630 58.821 -1.191 RESID 15 (F): CB 39.920 39.920 38.895 1.025 RESID 15 (F): H 8.409 8.409 8.797 -0.388 RESID 16 (D): N 121.370 121.370 128.269 -6.899 RESID 16 (D): HA 4.551 4.551 4.454 0.097 RESID 16 (D): C 176.590 176.590 176.164 0.426 RESID 16 (D): CA 54.180 54.180 53.374 0.806 RESID 16 (D): CB 41.410 41.410 42.355 -0.945 RESID 16 (D): H 8.397 8.397 8.303 0.094 RESID 17 (K): N 119.880 119.880 118.877 1.003 RESID 17 (K): HA 4.167 4.167 3.935 0.232 RESID 17 (K): C 176.550 176.550 177.071 -0.521 RESID 17 (K): CA 57.110 57.110 58.245 -1.135 RESID 17 (K): CB 32.420 32.420 32.664 -0.244 RESID 17 (K): H 8.188 8.188 8.303 -0.115 RESID 18 (H): N 118.390 118.390 113.294 5.096 RESID 18 (H): HA 4.650 4.650 4.574 0.076 RESID 18 (H): C 175.020 175.020 174.062 0.958 RESID 18 (H): CA 56.260 56.260 56.264 -0.004 RESID 18 (H): CB 30.010 30.010 31.572 -1.562 RESID 18 (H): H 8.339 8.339 8.214 0.125 RESID 19 (N): N 118.700 118.700 118.996 -0.296 RESID 19 (N): HA 4.672 4.672 4.847 -0.175 RESID 19 (N): C 175.170 175.170 174.189 0.981 RESID 19 (N): CA 53.800 53.800 52.962 0.838 RESID 19 (N): CB 38.730 38.730 38.152 0.578 RESID 19 (N): H 8.287 8.287 8.406 -0.119 RESID 20 (M): N 120.140 120.140 120.311 -0.171 RESID 20 (M): HA 4.475 4.475 4.655 -0.180 RESID 20 (M): C 176.470 176.470 173.928 2.542 RESID 20 (M): CA 55.640 55.640 55.712 -0.071 RESID 20 (M): CB 33.500 33.500 33.818 -0.318 RESID 20 (M): H 8.495 8.495 7.950 0.545 RESID 21 (E): N 120.920 120.920 120.607 0.313 RESID 21 (E): HA 4.201 4.201 4.871 -0.670 RESID 21 (E): C 176.380 176.380 174.252 2.128 RESID 21 (E): CA 57.330 57.330 56.081 1.249 RESID 21 (E): CB 30.080 30.080 31.961 -1.881 RESID 21 (E): H 8.450 8.450 8.919 -0.469 RESID 22 (H): N 119.650 119.650 122.895 -3.245 RESID 22 (H): HA 4.687 4.687 4.700 -0.013 RESID 22 (H): C 174.470 174.470 173.223 1.247 RESID 22 (H): CA 55.980 55.980 55.783 0.197 RESID 22 (H): CB 30.530 30.530 30.922 -0.392 RESID 22 (H): H 8.334 8.334 8.497 -0.163 RESID 23 (I): N 121.910 121.910 125.882 -3.972 RESID 23 (I): HA 4.151 4.151 4.240 -0.089 RESID 23 (I): C 175.870 175.870 174.324 1.546 RESID 23 (I): CA 61.170 61.170 59.239 1.931 RESID 23 (I): CB 38.850 38.850 40.502 -1.652 RESID 23 (I): H 7.782 7.782 7.913 -0.131 RESID 24 (C): N 124.920 124.920 127.414 -2.494 RESID 24 (C): HA 4.794 4.794 4.786 0.008 RESID 24 (C): CA 53.130 53.130 56.285 -3.155 RESID 24 (C): CB 42.470 42.470 27.738 14.732 RESID 24 (C): H 8.697 8.697 8.565 0.132 RESID 25 (P): HA 4.730 4.730 4.564 0.166 RESID 26 (P): HA 4.754 4.754 4.566 0.188 RESID 26 (P): C 175.820 175.820 175.731 0.089 RESID 26 (P): CA 62.580 62.580 63.068 -0.488 RESID 26 (P): CB 32.590 32.590 32.964 -0.374 RESID 27 (M): N 120.580 120.580 120.516 0.064 RESID 27 (M): HA 5.180 5.180 5.179 0.001 RESID 27 (M): C 174.810 174.810 175.122 -0.312 RESID 27 (M): CA 53.270 53.270 55.095 -1.825 RESID 27 (M): CB 34.580 34.580 35.807 -1.227 RESID 27 (M): H 9.055 9.055 8.887 0.168 RESID 28 (V): N 122.030 122.030 123.560 -1.530 RESID 28 (V): HA 5.093 5.093 5.040 0.053 RESID 28 (V): C 175.710 175.710 174.550 1.160 RESID 28 (V): CA 60.650 60.650 61.454 -0.804 RESID 28 (V): CB 35.470 35.470 34.213 1.257 RESID 28 (V): H 8.575 8.575 9.038 -0.463 RESID 29 (I): N 129.440 129.440 127.178 2.262 RESID 29 (I): HA 4.366 4.366 4.478 -0.112 RESID 29 (I): C 176.490 176.490 174.229 2.261 RESID 29 (I): CA 61.260 61.260 60.136 1.124 RESID 29 (I): CB 37.960 37.960 40.901 -2.941 RESID 29 (I): H 9.200 9.200 8.985 0.215 RESID 30 (G): N 112.580 112.580 115.254 -2.674 RESID 30 (G): C 175.350 175.350 173.640 1.710 RESID 30 (G): CA 46.110 46.110 45.173 0.937 RESID 30 (G): H 8.525 8.525 8.678 -0.153 RESID 31 (D): N 121.320 121.320 121.557 -0.237 RESID 31 (D): HA 4.103 4.103 4.704 -0.601 RESID 31 (D): C 175.530 175.530 175.274 0.256 RESID 31 (D): CA 55.530 55.530 53.860 1.670 RESID 31 (D): CB 39.620 39.620 41.961 -2.341 RESID 31 (D): H 9.133 9.133 8.295 0.838 RESID 32 (R): N 117.600 117.600 120.697 -3.097 RESID 32 (R): HA 5.031 5.031 4.909 0.122 RESID 32 (R): C 177.060 177.060 175.718 1.342 RESID 32 (R): CA 52.790 52.790 54.002 -1.212 RESID 32 (R): CB 34.650 34.650 32.004 2.646 RESID 32 (R): H 9.529 9.529 7.810 1.719 RESID 33 (S): N 116.150 116.150 119.311 -3.161 RESID 33 (S): HA 4.819 4.819 4.806 0.013 RESID 33 (S): C 174.290 174.290 175.334 -1.044 RESID 33 (S): CA 58.130 58.130 57.181 0.949 RESID 33 (S): CB 64.530 64.530 65.040 -0.510 RESID 33 (S): H 8.400 8.400 8.861 -0.461 RESID 34 (Y): N 122.110 122.110 123.609 -1.499 RESID 34 (Y): HA 3.385 3.385 3.574 -0.189 RESID 34 (Y): C 176.280 176.280 177.257 -0.977 RESID 34 (Y): CA 63.060 63.060 62.779 0.281 RESID 34 (Y): CB 38.350 38.350 38.121 0.229 RESID 34 (Y): H 9.456 9.456 9.268 0.188 RESID 35 (D): N 114.640 114.640 117.575 -2.935 RESID 35 (D): HA 4.066 4.066 4.386 -0.320 RESID 35 (D): C 179.460 179.460 178.461 0.999 RESID 35 (D): CA 57.380 57.380 58.377 -0.997 RESID 35 (D): CB 39.840 39.840 40.257 -0.417 RESID 35 (D): H 8.611 8.611 8.868 -0.257 RESID 36 (I): N 120.860 120.860 119.960 0.900 RESID 36 (I): HA 3.848 3.848 3.804 0.044 RESID 36 (I): C 178.000 178.000 177.446 0.554 RESID 36 (I): CA 62.660 62.660 64.193 -1.533 RESID 36 (I): CB 36.700 36.700 37.837 -1.137 RESID 36 (I): H 7.298 7.298 7.316 -0.018 RESID 37 (A): N 123.260 123.260 124.094 -0.834 RESID 37 (A): HA 3.732 3.732 3.923 -0.191 RESID 37 (A): C 179.720 179.720 179.092 0.628 RESID 37 (A): CA 55.720 55.720 55.337 0.383 RESID 37 (A): CB 17.980 17.980 18.238 -0.258 RESID 37 (A): H 8.906 8.906 8.698 0.208 RESID 38 (M): N 114.900 114.900 117.400 -2.500 RESID 38 (M): HA 4.282 4.282 4.047 0.235 RESID 38 (M): C 178.940 178.940 178.327 0.613 RESID 38 (M): CA 55.940 55.940 57.942 -2.002 RESID 38 (M): CB 29.570 29.570 31.858 -2.288 RESID 38 (M): H 8.237 8.237 8.163 0.074 RESID 39 (E): N 120.020 120.020 121.082 -1.062 RESID 39 (E): HA 4.101 4.101 4.025 0.076 RESID 39 (E): C 180.880 180.880 179.000 1.880 RESID 39 (E): CA 59.630 59.630 59.466 0.164 RESID 39 (E): CB 29.050 29.050 29.824 -0.774 RESID 39 (E): H 7.517 7.517 7.525 -0.008 RESID 40 (I): N 122.000 122.000 121.285 0.715 RESID 40 (I): HA 3.710 3.710 4.038 -0.328 RESID 40 (I): C 177.890 177.890 177.693 0.197 RESID 40 (I): CA 65.240 65.240 64.091 1.149 RESID 40 (I): CB 36.900 36.900 38.088 -1.188 RESID 40 (I): H 8.220 8.220 8.216 0.004 RESID 41 (V): N 120.760 120.760 119.978 0.782 RESID 41 (V): HA 3.386 3.386 3.582 -0.196 RESID 41 (V): C 179.090 179.090 178.016 1.074 RESID 41 (V): CA 67.860 67.860 67.036 0.824 RESID 41 (V): CB 31.330 31.330 30.741 0.590 RESID 41 (V): H 8.737 8.737 8.595 0.142 RESID 42 (N): N 119.950 119.950 118.632 1.318 RESID 42 (N): HA 4.607 4.607 4.447 0.160 RESID 42 (N): C 178.080 178.080 177.688 0.392 RESID 42 (N): CA 55.880 55.880 56.741 -0.861 RESID 42 (N): CB 37.490 37.490 38.303 -0.812 RESID 42 (N): H 8.542 8.542 8.557 -0.015 RESID 43 (G): N 112.070 112.070 108.648 3.422 RESID 43 (G): C 176.070 176.070 176.472 -0.402 RESID 43 (G): CA 47.590 47.590 47.334 0.256 RESID 43 (G): H 8.387 8.387 8.335 0.052 RESID 44 (V): N 122.900 122.900 122.470 0.430 RESID 44 (V): HA 3.527 3.527 3.591 -0.064 RESID 44 (V): C 176.700 176.700 177.389 -0.689 RESID 44 (V): CA 66.840 66.840 65.979 0.861 RESID 44 (V): CB 31.250 31.250 31.113 0.137 RESID 44 (V): H 9.078 9.078 8.387 0.691 RESID 45 (D): N 119.070 119.070 120.303 -1.233 RESID 45 (D): HA 4.192 4.192 4.470 -0.278 RESID 45 (D): C 176.540 176.540 178.568 -2.028 RESID 45 (D): CA 58.490 58.490 57.963 0.527 RESID 45 (D): CB 42.940 42.940 41.118 1.822 RESID 45 (D): H 7.745 7.745 8.720 -0.975 RESID 46 (R): N 115.750 115.750 118.436 -2.686 RESID 46 (R): HA 3.994 3.994 4.181 -0.187 RESID 46 (R): C 179.760 179.760 179.016 0.744 RESID 46 (R): CA 59.630 59.630 58.200 1.430 RESID 46 (R): CB 30.190 30.190 29.996 0.194 RESID 46 (R): H 7.557 7.557 7.927 -0.370 RESID 47 (V): N 118.740 118.740 120.988 -2.248 RESID 47 (V): HA 3.912 3.912 3.724 0.188 RESID 47 (V): C 179.150 179.150 178.144 1.006 RESID 47 (V): CA 66.040 66.040 66.609 -0.569 RESID 47 (V): CB 31.770 31.770 31.741 0.029 RESID 47 (V): H 8.187 8.187 7.928 0.259 RESID 48 (I): N 122.340 122.340 120.451 1.889 RESID 48 (I): HA 3.697 3.697 3.599 0.098 RESID 48 (I): C 178.130 178.130 178.250 -0.120 RESID 48 (I): CA 66.640 66.640 65.437 1.203 RESID 48 (I): CB 36.630 36.630 37.344 -0.714 RESID 48 (I): H 8.786 8.786 8.462 0.324 RESID 49 (K): N 116.860 116.860 118.211 -1.351 RESID 49 (K): HA 4.059 4.059 4.249 -0.190 RESID 49 (K): C 178.120 178.120 178.270 -0.150 RESID 49 (K): CA 60.270 60.270 59.221 1.049 RESID 49 (K): CB 33.100 33.100 32.482 0.618 RESID 49 (K): H 7.785 7.785 8.176 -0.391 RESID 50 (A): N 117.520 117.520 121.869 -4.349 RESID 50 (A): HA 4.356 4.356 4.518 -0.162 RESID 50 (A): C 179.940 179.940 178.741 1.199 RESID 50 (A): CA 53.960 53.960 54.055 -0.095 RESID 50 (A): CB 19.360 19.360 19.116 0.244 RESID 50 (A): H 7.740 7.740 7.788 -0.048 RESID 51 (S): N 111.860 111.860 114.845 -2.985 RESID 51 (S): HA 4.287 4.287 4.454 -0.167 RESID 51 (S): C 172.840 172.840 174.061 -1.221 RESID 51 (S): CA 60.610 60.610 60.054 0.556 RESID 51 (S): CB 64.500 64.500 64.414 0.086 RESID 51 (S): H 7.957 7.957 8.605 -0.648 RESID 52 (F): N 116.210 116.210 115.862 0.348 RESID 52 (F): HA 4.777 4.777 4.602 0.175 RESID 52 (F): C 174.210 174.210 174.601 -0.391 RESID 52 (F): CA 56.290 56.290 56.812 -0.522 RESID 52 (F): CB 42.580 42.580 41.186 1.394 RESID 52 (F): H 7.901 7.901 7.472 0.429 RESID 53 (N): N 117.890 117.890 120.599 -2.709 RESID 53 (N): HA 4.902 4.902 4.906 -0.004 RESID 53 (N): C 175.120 175.120 173.692 1.428 RESID 53 (N): CA 53.950 53.950 51.589 2.361 RESID 53 (N): CB 37.550 37.550 38.312 -0.762 RESID 53 (N): H 8.205 8.205 8.852 -0.647 RESID 54 (A): N 125.300 125.300 126.538 -1.238 RESID 54 (A): HA 5.441 5.441 5.325 0.116 RESID 54 (A): C 176.800 176.800 176.603 0.197 RESID 54 (A): CA 51.560 51.560 50.293 1.267 RESID 54 (A): CB 24.080 24.080 21.965 2.115 RESID 54 (A): H 8.246 8.246 7.574 0.672 RESID 55 (S): N 115.850 115.850 118.806 -2.956 RESID 55 (S): HA 4.789 4.789 4.969 -0.180 RESID 55 (S): C 172.830 172.830 173.546 -0.716 RESID 55 (S): CA 57.200 57.200 56.977 0.223 RESID 55 (S): CB 65.460 65.460 64.539 0.921 RESID 55 (S): H 8.606 8.606 8.632 -0.026 RESID 56 (V): N 121.700 121.700 126.753 -5.053 RESID 56 (V): HA 4.794 4.794 4.833 -0.039 RESID 56 (V): C 173.160 173.160 175.071 -1.911 RESID 56 (V): CA 60.010 60.010 59.541 0.469 RESID 56 (V): CB 35.570 35.570 34.575 0.995 RESID 56 (V): H 8.648 8.648 8.756 -0.108 RESID 57 (E): N 126.130 126.130 126.908 -0.778 RESID 57 (E): HA 4.512 4.512 4.579 -0.067 RESID 57 (E): C 174.090 174.090 174.523 -0.433 RESID 57 (E): CA 54.550 54.550 54.907 -0.357 RESID 57 (E): CB 33.910 33.910 33.497 0.413 RESID 57 (E): H 8.122 8.122 9.158 -1.036 RESID 58 (E): N 124.740 124.740 124.913 -0.173 RESID 58 (E): HA 4.687 4.687 5.174 -0.487 RESID 58 (E): C 175.410 175.410 175.091 0.319 RESID 58 (E): CA 55.990 55.990 54.571 1.419 RESID 58 (E): CB 30.330 30.330 31.501 -1.171 RESID 58 (E): H 8.610 8.610 8.545 0.065 RESID 59 (L): N 126.780 126.780 123.878 2.902 RESID 59 (L): HA 4.711 4.711 4.747 -0.036 RESID 59 (L): C 175.970 175.970 175.318 0.652 RESID 59 (L): CA 53.780 53.780 53.657 0.123 RESID 59 (L): CB 45.320 45.320 46.025 -0.705 RESID 59 (L): H 8.259 8.259 8.983 -0.724 RESID 60 (E): N 119.810 119.810 119.902 -0.092 RESID 60 (E): HA 4.348 4.348 4.506 -0.158 RESID 60 (E): C 177.560 177.560 176.063 1.497 RESID 60 (E): CA 57.340 57.340 54.688 2.652 RESID 60 (E): CB 30.260 30.260 31.521 -1.261 RESID 60 (E): H 8.258 8.258 8.442 -0.184 RESID 61 (G): N 117.720 117.720 111.992 5.728 RESID 61 (G): C 174.320 174.320 173.011 1.309 RESID 61 (G): CA 44.570 44.570 44.227 0.343 RESID 61 (G): H 8.726 8.726 8.275 0.451 RESID 62 (E): N 121.700 121.700 119.646 2.054 RESID 62 (E): HA 4.531 4.531 4.317 0.214 RESID 62 (E): C 177.690 177.690 177.447 0.243 RESID 62 (E): CA 55.550 55.550 56.338 -0.788 RESID 62 (E): CB 31.300 31.300 30.830 0.470 RESID 62 (E): H 9.337 9.337 8.395 0.942 RESID 63 (D): N 120.760 120.760 125.269 -4.509 RESID 63 (D): HA 4.330 4.330 4.156 0.174 RESID 63 (D): C 178.080 178.080 176.510 1.570 RESID 63 (D): CA 57.930 57.930 57.616 0.314 RESID 63 (D): CB 40.770 40.770 40.685 0.085 RESID 63 (D): H 8.632 8.632 8.820 -0.188 RESID 64 (C): N 113.520 113.520 117.731 -4.211 RESID 64 (C): HA 4.432 4.432 4.172 0.260 RESID 64 (C): C 173.700 173.700 174.729 -1.029 RESID 64 (C): CA 57.170 57.170 59.797 -2.627 RESID 64 (C): CB 41.210 41.210 27.390 13.820 RESID 64 (C): H 7.962 7.962 8.069 -0.107 RESID 65 (D): N 120.200 120.200 119.919 0.281 RESID 65 (D): HA 5.190 5.190 5.001 0.189 RESID 65 (D): C 176.540 176.540 176.050 0.490 RESID 65 (D): CA 54.310 54.310 55.378 -1.068 RESID 65 (D): CB 41.150 41.150 41.315 -0.165 RESID 65 (D): H 7.936 7.936 8.243 -0.307 RESID 66 (V): N 122.070 122.070 122.212 -0.142 RESID 66 (V): HA 4.267 4.267 4.176 0.091 RESID 66 (V): C 176.000 176.000 175.800 0.200 RESID 66 (V): CA 63.190 63.190 63.510 -0.320 RESID 66 (V): CB 32.430 32.430 33.002 -0.572 RESID 66 (V): H 9.431 9.431 9.021 0.410 RESID 67 (L): N 119.700 119.700 120.574 -0.874 RESID 67 (L): HA 4.639 4.639 4.742 -0.103 RESID 67 (L): C 174.400 174.400 173.731 0.669 RESID 67 (L): CA 55.100 55.100 54.482 0.618 RESID 67 (L): CB 46.020 46.020 46.387 -0.367 RESID 67 (L): H 7.625 7.625 7.467 0.158 RESID 68 (Y): N 126.330 126.330 127.119 -0.789 RESID 68 (Y): HA 5.850 5.850 5.282 0.568 RESID 68 (Y): C 173.460 173.460 172.971 0.489 RESID 68 (Y): CA 54.660 54.660 55.817 -1.157 RESID 68 (Y): CB 38.140 38.140 41.159 -3.019 RESID 68 (Y): H 9.086 9.086 9.212 -0.126 RESID 69 (R): N 127.440 127.440 129.506 -2.066 RESID 69 (R): HA 4.860 4.860 4.965 -0.105 RESID 69 (R): C 173.030 173.030 174.380 -1.350 RESID 69 (R): CA 54.430 54.430 54.173 0.257 RESID 69 (R): CB 35.030 35.030 32.291 2.739 RESID 69 (R): H 9.569 9.569 9.415 0.154 RESID 70 (K): N 122.850 122.850 127.699 -4.849 RESID 70 (K): HA 5.005 5.005 5.250 -0.245 RESID 70 (K): C 175.830 175.830 174.603 1.227 RESID 70 (K): CA 54.690 54.690 55.519 -0.829 RESID 70 (K): CB 36.040 36.040 35.459 0.581 RESID 70 (K): H 8.612 8.612 9.101 -0.489 RESID 71 (Y): N 129.420 129.420 126.194 3.226 RESID 71 (Y): HA 5.302 5.302 5.089 0.213 RESID 71 (Y): C 175.710 175.710 175.140 0.570 RESID 71 (Y): CA 56.960 56.960 56.575 0.385 RESID 71 (Y): CB 40.330 40.330 42.124 -1.794 RESID 71 (Y): H 9.762 9.762 9.480 0.282 RESID 72 (T): N 119.820 119.820 121.777 -1.957 RESID 72 (T): HA 4.707 4.707 4.691 0.016 RESID 72 (T): C 173.860 173.860 173.402 0.458 RESID 72 (T): CA 63.250 63.250 62.687 0.563 RESID 72 (T): CB 69.370 69.370 69.030 0.340 RESID 72 (T): H 8.845 8.845 9.307 -0.462 RESID 73 (L): N 125.420 125.420 127.694 -2.274 RESID 73 (L): HA 5.129 5.129 4.667 0.462 RESID 73 (L): C 175.760 175.760 175.335 0.425 RESID 73 (L): CA 54.080 54.080 53.705 0.375 RESID 73 (L): CB 45.350 45.350 42.889 2.461 RESID 73 (L): H 8.929 8.929 9.140 -0.211 RESID 74 (E): N 120.090 120.090 123.713 -3.623 RESID 74 (E): HA 5.214 5.214 5.337 -0.123 RESID 74 (E): C 175.400 175.400 174.650 0.750 RESID 74 (E): CA 55.740 55.740 55.288 0.452 RESID 74 (E): CB 33.040 33.040 33.465 -0.425 RESID 74 (E): H 8.311 8.311 8.480 -0.169 RESID 75 (K): N 124.230 124.230 124.991 -0.761 RESID 75 (K): HA 4.473 4.473 4.632 -0.159 RESID 75 (K): C 175.380 175.380 174.633 0.747 RESID 75 (K): CA 57.060 57.060 54.165 2.895 RESID 75 (K): CB 35.740 35.740 35.797 -0.056 RESID 75 (K): H 8.691 8.691 9.057 -0.366 RESID 76 (E): N 127.760 127.760 120.959 6.801 RESID 76 (E): HA 3.903 3.903 4.075 -0.172 RESID 76 (E): C 176.190 176.190 177.352 -1.162 RESID 76 (E): CA 57.450 57.450 57.629 -0.179 RESID 76 (E): CB 27.830 27.830 27.104 0.726 RESID 76 (E): H 9.556 9.556 8.839 0.717 RESID 77 (G): N 106.560 106.560 112.796 -6.236 RESID 77 (G): C 174.320 174.320 173.846 0.474 RESID 77 (G): CA 45.640 45.640 45.513 0.127 RESID 77 (G): H 8.928 8.928 8.209 0.719 RESID 78 (K): N 121.600 121.600 119.089 2.511 RESID 78 (K): HA 4.585 4.585 4.645 -0.060 RESID 78 (K): C 175.240 175.240 174.046 1.194 RESID 78 (K): CA 55.380 55.380 55.243 0.137 RESID 78 (K): CB 33.490 33.490 36.025 -2.535 RESID 78 (K): H 8.015 8.015 7.776 0.239 RESID 79 (K): N 120.990 120.990 123.160 -2.170 RESID 79 (K): HA 5.199 5.199 5.048 0.151 RESID 79 (K): C 176.150 176.150 174.893 1.257 RESID 79 (K): CA 55.070 55.070 55.098 -0.028 RESID 79 (K): CB 35.080 35.080 36.054 -0.974 RESID 79 (K): H 8.438 8.438 8.543 -0.105 RESID 80 (G): N 107.840 107.840 111.324 -3.484 RESID 80 (G): C 170.430 170.430 171.189 -0.759 RESID 80 (G): CA 45.260 45.260 44.523 0.737 RESID 80 (G): H 8.391 8.391 8.243 0.148 RESID 81 (I): N 120.670 120.670 119.657 1.013 RESID 81 (I): HA 5.282 5.282 5.037 0.245 RESID 81 (I): C 175.210 175.210 173.505 1.705 RESID 81 (I): CA 58.640 58.640 58.609 0.031 RESID 81 (I): CB 42.420 42.420 42.015 0.405 RESID 81 (I): H 8.623 8.623 8.674 -0.051 RESID 82 (V): N 121.970 121.970 129.202 -7.232 RESID 82 (V): HA 4.714 4.714 4.673 0.041 RESID 82 (V): C 174.230 174.230 174.429 -0.199 RESID 82 (V): CA 61.010 61.010 60.411 0.599 RESID 82 (V): CB 35.260 35.260 33.052 2.208 RESID 82 (V): H 8.967 8.967 9.189 -0.222 RESID 83 (H): N 129.690 129.690 127.227 2.463 RESID 83 (H): HA 5.219 5.219 5.197 0.022 RESID 83 (H): C 174.960 174.960 174.353 0.607 RESID 83 (H): CA 55.440 55.440 54.176 1.264 RESID 83 (H): CB 32.240 32.240 31.719 0.521 RESID 83 (H): H 8.960 8.960 8.988 -0.028 RESID 84 (V): N 125.620 125.620 126.778 -1.158 RESID 84 (V): HA 5.126 5.126 4.643 0.483 RESID 84 (V): C 174.590 174.590 174.260 0.330 RESID 84 (V): CA 62.230 62.230 61.377 0.853 RESID 84 (V): CB 34.020 34.020 32.617 1.403 RESID 84 (V): H 9.834 9.834 9.292 0.542 RESID 85 (K): N 125.370 125.370 126.594 -1.224 RESID 85 (K): HA 5.464 5.464 5.312 0.152 RESID 85 (K): C 174.890 174.890 174.972 -0.082 RESID 85 (K): CA 54.210 54.210 53.583 0.627 RESID 85 (K): CB 36.430 36.430 35.671 0.759 RESID 85 (K): H 9.517 9.517 8.804 0.713 RESID 86 (L): N 123.830 123.830 124.838 -1.008 RESID 86 (L): HA 5.147 5.147 4.969 0.178 RESID 86 (L): C 174.760 174.760 175.973 -1.213 RESID 86 (L): CA 54.210 54.210 53.736 0.474 RESID 86 (L): CB 44.830 44.830 43.276 1.554 RESID 86 (L): H 8.400 8.400 9.100 -0.700 RESID 87 (R): N 128.610 128.610 124.398 4.212 RESID 87 (R): HA 5.473 5.473 5.074 0.399 RESID 87 (R): C 176.130 176.130 175.917 0.213 RESID 87 (R): CA 54.970 54.970 54.628 0.342 RESID 87 (R): CB 34.230 34.230 32.849 1.381 RESID 87 (R): H 9.647 9.647 9.394 0.253 RESID 88 (K): N 122.810 122.810 124.148 -1.338 RESID 88 (K): HA 4.138 4.138 4.058 0.080 RESID 88 (K): C 174.890 174.890 175.577 -0.687 RESID 88 (K): CA 56.330 56.330 55.307 1.023 RESID 88 (K): CB 34.310 34.310 31.787 2.523 RESID 88 (K): H 8.510 8.510 9.047 -0.537 RESID 89 (I): N 120.880 120.880 129.046 -8.166 RESID 89 (I): HA 4.631 4.631 4.424 0.207 RESID 89 (I): C 176.400 176.400 174.877 1.523 RESID 89 (I): CA 60.670 60.670 61.454 -0.784 RESID 89 (I): CB 36.720 36.720 37.674 -0.954 RESID 89 (I): H 7.470 7.470 8.076 -0.606 RESID 90 (T): N 116.610 116.610 121.515 -4.905 RESID 90 (T): HA 4.700 4.700 4.675 0.025 RESID 90 (T): CA 59.100 59.100 59.986 -0.886 RESID 90 (T): CB 72.600 72.600 70.892 1.708 RESID 90 (T): H 7.701 7.701 8.355 -0.654 RESID 91 (E): HA 4.030 4.030 4.190 -0.160 RESID 91 (E): C 177.100 177.100 177.053 0.047 RESID 91 (E): CA 59.640 59.640 58.624 1.016 RESID 91 (E): CB 29.050 29.050 29.739 -0.690 RESID 92 (N): N 113.650 113.650 115.615 -1.965 RESID 92 (N): HA 4.700 4.700 4.774 -0.074 RESID 92 (N): C 174.100 174.100 174.890 -0.790 RESID 92 (N): CA 53.490 53.490 54.395 -0.905 RESID 92 (N): CB 39.270 39.270 39.394 -0.124 RESID 92 (N): H 7.915 7.915 8.283 -0.368 RESID 93 (C): N 120.190 120.190 121.731 -1.541 RESID 93 (C): HA 5.076 5.076 4.998 0.078 RESID 93 (C): CA 52.610 52.610 56.017 -3.407 RESID 93 (C): CB 42.090 42.090 27.656 14.434 RESID 93 (C): H 7.514 7.514 7.701 -0.187 RESID 94 (P): HA 4.790 4.790 4.870 -0.080 RESID 95 (P): HA 4.500 4.500 4.580 -0.080 RESID 95 (P): C 177.770 177.770 176.710 1.060 RESID 95 (P): CA 62.740 62.740 62.850 -0.110 RESID 95 (P): CB 32.100 32.100 32.139 -0.039 RESID 96 (V): N 123.600 123.600 125.508 -1.908 RESID 96 (V): HA 3.947 3.947 4.153 -0.206 RESID 96 (V): C 175.780 175.780 176.027 -0.247 RESID 96 (V): CA 62.100 62.100 61.824 0.276 RESID 96 (V): CB 32.580 32.580 32.746 -0.166 RESID 96 (V): H 9.071 9.071 8.056 1.015 RESID 97 (D): N 125.400 125.400 123.412 1.988 RESID 97 (D): HA 4.670 4.670 4.694 -0.024 RESID 97 (D): C 175.410 175.410 176.179 -0.769 RESID 97 (D): CA 54.010 54.010 54.394 -0.384 RESID 97 (D): CB 41.580 41.580 41.865 -0.285 RESID 97 (D): H 8.313 8.313 8.377 -0.064 RESID 98 (G): N 108.310 108.310 109.714 -1.404 RESID 98 (G): C 173.140 173.140 172.887 0.253 RESID 98 (G): CA 45.270 45.270 45.078 0.192 RESID 98 (G): H 7.838 7.838 8.125 -0.287 RESID 99 (N): N 120.050 120.050 119.392 0.658 RESID 99 (N): HA 5.182 5.182 4.721 0.461 RESID 99 (N): C 174.700 174.700 175.074 -0.374 RESID 99 (N): CA 53.120 53.120 53.359 -0.239 RESID 99 (N): CB 39.360 39.360 39.448 -0.088 RESID 99 (N): H 8.685 8.685 8.573 0.112 RESID 100 (R): N 121.100 121.100 121.636 -0.536 RESID 100 (R): HA 4.909 4.909 4.550 0.359 RESID 100 (R): C 176.930 176.930 175.967 0.963 RESID 100 (R): CA 55.810 55.810 55.079 0.731 RESID 100 (R): CB 31.710 31.710 31.134 0.576 RESID 100 (R): H 8.502 8.502 8.341 0.161 RESID 101 (C): N 121.180 121.180 125.457 -4.277 RESID 101 (C): HA 4.706 4.706 4.450 0.256 RESID 101 (C): CA 55.270 55.270 58.462 -3.192 RESID 101 (C): H 8.607 8.607 8.829 -0.222 RESID 102 (S): HA 4.565 4.565 4.434 0.131 RESID 102 (S): C 174.220 174.220 173.408 0.812 RESID 102 (S): CA 57.900 57.900 58.291 -0.391 RESID 102 (S): CB 63.700 63.700 62.103 1.597 RESID 103 (V): N 122.910 122.910 126.027 -3.117 RESID 103 (V): HA 4.222 4.222 4.563 -0.341 RESID 103 (V): C 175.070 175.070 175.585 -0.515 RESID 103 (V): CA 62.440 62.440 62.647 -0.207 RESID 103 (V): H 8.332 8.332 8.013 0.319 RESID 104 (L): N 125.940 125.940 127.546 -1.606 RESID 104 (L): HA 4.413 4.413 4.499 -0.086 RESID 104 (L): C 177.220 177.220 176.184 1.036 RESID 104 (L): CA 55.930 55.930 55.176 0.754 RESID 104 (L): CB 42.890 42.890 43.414 -0.524 RESID 104 (L): H 8.831 8.831 9.697 -0.866 RESID 105 (E): N 120.540 120.540 117.695 2.845 RESID 105 (E): HA 4.411 4.411 4.641 -0.230 RESID 105 (E): C 175.400 175.400 176.500 -1.100 RESID 105 (E): CA 55.890 55.890 54.875 1.015 RESID 105 (E): CB 30.460 30.460 31.857 -1.397 RESID 105 (E): H 8.070 8.070 7.565 0.505 RESID 106 (F): N 124.060 124.060 123.757 0.303 RESID 106 (F): HA 4.061 4.061 4.148 -0.087 RESID 106 (F): C 175.880 175.880 176.784 -0.904 RESID 106 (F): CA 62.120 62.120 62.171 -0.051 RESID 106 (F): CB 39.670 39.670 39.515 0.155 RESID 106 (F): H 8.666 8.666 8.897 -0.231 RESID 107 (E): N 117.290 117.290 117.283 0.007 RESID 107 (E): HA 3.886 3.886 3.904 -0.018 RESID 107 (E): C 178.050 178.050 179.336 -1.286 RESID 107 (E): CA 59.360 59.360 59.734 -0.374 RESID 107 (E): CB 29.330 29.330 29.089 0.241 RESID 107 (E): H 8.932 8.932 8.873 0.059 RESID 108 (R): N 117.240 117.240 119.122 -1.882 RESID 108 (R): HA 4.308 4.308 4.207 0.101 RESID 108 (R): C 177.930 177.930 178.577 -0.647 RESID 108 (R): CA 57.120 57.120 57.823 -0.703 RESID 108 (R): CB 31.110 31.110 29.791 1.319 RESID 108 (R): H 7.533 7.533 7.939 -0.406 RESID 109 (D): N 120.040 120.040 121.467 -1.427 RESID 109 (D): HA 4.600 4.600 4.381 0.219 RESID 109 (D): C 177.980 177.980 178.681 -0.701 RESID 109 (D): CA 56.810 56.810 57.145 -0.335 RESID 109 (D): CB 41.500 41.500 40.298 1.202 RESID 109 (D): H 8.295 8.295 8.548 -0.253 RESID 110 (I): N 118.710 118.710 120.042 -1.332 RESID 110 (I): HA 3.794 3.794 3.675 0.119 RESID 110 (I): C 176.740 176.740 176.850 -0.110 RESID 110 (I): CA 61.850 61.850 63.190 -1.340 RESID 110 (I): CB 37.030 37.030 37.962 -0.932 RESID 110 (I): H 8.081 8.081 8.021 0.060 RESID 111 (E): N 121.140 121.140 120.409 0.731 RESID 111 (E): HA 3.962 3.962 3.914 0.048 RESID 111 (E): C 177.400 177.400 178.562 -1.162 RESID 111 (E): CA 59.600 59.600 59.675 -0.075 RESID 111 (E): CB 29.300 29.300 29.540 -0.240 RESID 111 (E): H 7.558 7.558 7.754 -0.196 RESID 112 (C): N 117.380 117.380 119.231 -1.851 RESID 112 (C): HA 4.103 4.103 4.239 -0.136 RESID 112 (C): C 176.570 176.570 177.272 -0.702 RESID 112 (C): CA 59.290 59.290 62.654 -3.364 RESID 112 (C): CB 41.910 41.910 26.161 15.749 RESID 112 (C): H 7.739 7.739 8.165 -0.426 RESID 113 (I): N 118.520 118.520 121.161 -2.641 RESID 113 (I): HA 3.833 3.833 3.718 0.115 RESID 113 (I): C 177.220 177.220 178.302 -1.082 RESID 113 (I): CA 63.410 63.410 63.337 0.073 RESID 113 (I): CB 37.430 37.430 36.421 1.009 RESID 113 (I): H 7.682 7.682 7.925 -0.243 RESID 114 (V): N 120.390 120.390 120.454 -0.064 RESID 114 (V): HA 3.468 3.468 3.608 -0.140 RESID 114 (V): C 177.970 177.970 177.763 0.207 RESID 114 (V): CA 67.960 67.960 67.684 0.276 RESID 114 (V): CB 31.730 31.730 31.223 0.507 RESID 114 (V): H 7.765 7.765 8.405 -0.640 RESID 115 (K): N 118.840 118.840 119.745 -0.905 RESID 115 (K): HA 4.129 4.129 4.037 0.092 RESID 115 (K): C 178.870 178.870 178.628 0.242 RESID 115 (K): CA 59.300 59.300 59.597 -0.297 RESID 115 (K): CB 31.910 31.910 31.798 0.112 RESID 115 (K): H 8.314 8.314 8.353 -0.039 RESID 116 (A): N 121.000 121.000 122.911 -1.911 RESID 116 (A): HA 4.226 4.226 4.118 0.108 RESID 116 (A): C 181.600 181.600 179.759 1.841 RESID 116 (A): CA 55.320 55.320 54.816 0.504 RESID 116 (A): CB 18.650 18.650 18.244 0.406 RESID 116 (A): H 7.427 7.427 7.517 -0.090 RESID 117 (I): N 120.090 120.090 118.685 1.405 RESID 117 (I): HA 3.313 3.313 3.501 -0.188 RESID 117 (I): C 177.630 177.630 177.814 -0.184 RESID 117 (I): CA 66.510 66.510 65.714 0.796 RESID 117 (I): CB 37.860 37.860 37.643 0.217 RESID 117 (I): H 8.121 8.121 8.107 0.014 RESID 118 (E): N 119.300 119.300 118.904 0.396 RESID 118 (E): HA 3.886 3.886 4.040 -0.154 RESID 118 (E): C 179.850 179.850 179.139 0.711 RESID 118 (E): CA 60.760 60.760 59.333 1.427 RESID 118 (E): CB 29.650 29.650 29.007 0.643 RESID 118 (E): H 8.657 8.657 8.667 -0.010 RESID 119 (E): N 119.080 119.080 120.348 -1.268 RESID 119 (E): HA 4.068 4.068 4.171 -0.103 RESID 119 (E): C 178.670 178.670 178.719 -0.049 RESID 119 (E): CA 59.390 59.390 59.281 0.109 RESID 119 (E): CB 29.720 29.720 30.000 -0.280 RESID 119 (E): H 8.596 8.596 8.218 0.378 RESID 120 (C): N 117.950 117.950 119.007 -1.057 RESID 120 (C): HA 4.442 4.442 4.491 -0.049 RESID 120 (C): C 177.280 177.280 177.955 -0.675 RESID 120 (C): CA 58.480 58.480 62.707 -4.227 RESID 120 (C): CB 39.420 39.420 26.084 13.336 RESID 120 (C): H 7.686 7.686 8.038 -0.352 RESID 121 (L): N 118.000 118.000 120.361 -2.361 RESID 121 (L): HA 4.021 4.021 4.147 -0.126 RESID 121 (L): C 179.010 179.010 178.372 0.638 RESID 121 (L): CA 57.670 57.670 57.459 0.211 RESID 121 (L): CB 41.380 41.380 41.989 -0.609 RESID 121 (L): H 8.194 8.194 8.417 -0.223 RESID 122 (A): N 119.940 119.940 118.266 1.674 RESID 122 (A): HA 4.226 4.226 4.133 0.093 RESID 122 (A): C 179.040 179.040 178.922 0.118 RESID 122 (A): CA 54.160 54.160 53.541 0.619 RESID 122 (A): CB 18.880 18.880 18.885 -0.005 RESID 122 (A): H 7.974 7.974 7.651 0.323 RESID 123 (K): N 117.940 117.940 118.119 -0.179 RESID 123 (K): HA 4.191 4.191 4.185 0.006 RESID 123 (K): C 177.770 177.770 177.588 0.182 RESID 123 (K): CA 57.710 57.710 57.118 0.592 RESID 123 (K): CB 32.570 32.570 33.083 -0.513 RESID 123 (K): H 7.774 7.774 7.662 0.112 RESID 124 (G): N 107.510 107.510 107.403 0.107 RESID 124 (G): C 174.290 174.290 173.662 0.628 RESID 124 (G): CA 46.060 46.060 44.921 1.139 RESID 124 (G): H 8.084 8.084 7.185 0.899 RESID 125 (E): N 120.170 120.170 121.553 -1.383 RESID 125 (E): HA 4.318 4.318 4.514 -0.196 RESID 125 (E): C 176.940 176.940 176.159 0.781 RESID 125 (E): CA 56.780 56.780 58.049 -1.269 RESID 125 (E): CB 30.760 30.760 28.566 2.194 RESID 125 (E): H 7.997 7.997 8.580 -0.583 RESID 126 (L): N 122.210 122.210 122.833 -0.623 RESID 126 (L): HA 4.310 4.310 4.801 -0.491 RESID 126 (L): C 177.320 177.320 175.550 1.770 RESID 126 (L): CA 55.940 55.940 52.724 3.216 RESID 126 (L): CB 42.540 42.540 47.430 -4.890 RESID 126 (L): H 8.218 8.218 7.844 0.374 RESID 127 (N): N 119.250 119.250 117.404 1.846 RESID 127 (N): HA 4.694 4.694 5.083 -0.389 RESID 127 (N): C 175.720 175.720 174.146 1.574 RESID 127 (N): CA 53.930 53.930 53.317 0.613 RESID 127 (N): CB 38.970 38.970 40.425 -1.455 RESID 127 (N): H 8.445 8.445 8.583 -0.138 RESID 128 (S): N 116.060 116.060 115.958 0.102 RESID 128 (S): HA 4.373 4.373 4.479 -0.106 RESID 128 (S): C 174.830 174.830 172.794 2.036 RESID 128 (S): CA 59.120 59.120 56.918 2.202 RESID 128 (S): CB 63.830 63.830 64.612 -0.782 RESID 128 (S): H 8.182 8.182 8.305 -0.123 RESID 129 (K): N 122.520 122.520 122.202 0.318 RESID 129 (K): HA 4.358 4.358 4.239 0.119 RESID 129 (K): C 176.750 176.750 176.726 0.024 RESID 129 (K): CA 56.710 56.710 56.794 -0.083 RESID 129 (K): CB 32.760 32.760 33.018 -0.258 RESID 129 (K): H 8.154 8.154 8.500 -0.346 RESID 130 (L): N 122.340 122.340 126.806 -4.466 RESID 130 (L): HA 4.328 4.328 4.368 -0.040 RESID 130 (L): C 177.430 177.430 175.730 1.700 RESID 130 (L): CA 57.430 57.430 55.465 1.965 RESID 130 (L): CB 42.380 42.380 40.020 2.360 RESID 130 (L): H 8.070 8.070 8.587 -0.517 RESID 131 (E): N 121.450 121.450 124.668 -3.218 RESID 131 (E): HA 4.295 4.295 4.655 -0.360 RESID 131 (E): C 176.920 176.920 174.558 2.362 RESID 131 (E): CA 56.690 56.690 55.025 1.665 RESID 131 (E): CB 30.380 30.380 32.826 -2.446 RESID 131 (E): H 8.250 8.250 8.235 0.015 RESID 132 (G): N 109.900 109.900 106.986 2.914 RESID 132 (G): C 173.770 173.770 173.571 0.199 RESID 132 (G): CA 45.290 45.290 44.807 0.483 RESID 132 (G): H 8.334 8.334 8.357 -0.023 RESID 133 (K): N 121.920 121.920 123.592 -1.672 RESID 133 (K): HA 4.664 4.664 4.899 -0.235 RESID 133 (K): CA 54.150 54.150 53.041 1.109 RESID 133 (K): CB 32.710 32.710 32.717 -0.007 RESID 133 (K): H 8.037 8.037 8.972 -0.935 RESID 134 (P): HA 4.451 4.451 4.354 0.097 RESID 134 (P): C 176.670 176.670 175.283 1.387 RESID 134 (P): CA 62.940 62.940 62.166 0.774 RESID 134 (P): CB 31.890 31.890 30.941 0.949 RESID 135 (I): N 122.710 122.710 124.725 -2.015 RESID 135 (I): HA 4.428 4.428 4.276 0.152 RESID 135 (I): CA 58.770 58.770 57.235 1.535 RESID 135 (I): CB 38.640 38.640 37.489 1.151 RESID 135 (I): H 8.227 8.227 7.584 0.643 RESID 136 (P): HA 4.372 4.372 4.365 0.007 RESID 136 (P): C 176.330 176.330 176.007 0.323 RESID 136 (P): CA 63.250 63.250 62.789 0.461 RESID 136 (P): CB 32.010 32.010 32.016 -0.006 RESID 137 (N): HA 4.941 4.941 4.965 -0.024 RESID 137 (N): CA 51.270 51.270 49.847 1.423 RESID 137 (N): CB 38.670 38.670 39.769 -1.099 RESID 137 (N): H 8.383 8.383 8.367 0.016 RESID 138 (P): HA 4.404 4.404 4.425 -0.021 RESID 138 (P): C 177.210 177.210 176.503 0.707 RESID 138 (P): CA 63.310 63.310 63.680 -0.370 RESID 138 (P): CB 32.100 32.100 32.124 -0.024 RESID 139 (L): N 119.860 119.860 121.391 -1.531 RESID 139 (L): HA 4.301 4.301 4.478 -0.177 RESID 139 (L): C 177.640 177.640 176.041 1.599 RESID 139 (L): CA 55.610 55.610 54.751 0.859 RESID 139 (L): CB 41.540 41.540 42.611 -1.071 RESID 139 (L): H 8.096 8.096 8.035 0.061 RESID 140 (L): N 121.040 121.040 126.298 -5.258 RESID 140 (L): HA 4.315 4.315 4.601 -0.286 RESID 140 (L): C 177.840 177.840 176.814 1.026 RESID 140 (L): CA 55.370 55.370 54.485 0.885 RESID 140 (L): CB 42.390 42.390 42.922 -0.532 RESID 140 (L): H 7.749 7.749 8.577 -0.828 RESID 141 (G): N 108.960 108.960 111.452 -2.492 RESID 141 (G): C 174.380 174.380 171.971 2.409 RESID 141 (G): CA 45.650 45.650 45.859 -0.209 RESID 141 (G): H 8.231 8.231 8.782 -0.551 RESID 142 (L): N 121.470 121.470 117.804 3.666 RESID 142 (L): HA 4.336 4.336 5.673 -1.337 RESID 142 (L): C 177.390 177.390 175.547 1.843 RESID 142 (L): CA 55.630 55.630 52.543 3.087 RESID 142 (L): CB 42.600 42.600 44.446 -1.846 RESID 142 (L): H 8.004 8.004 8.159 -0.155 RESID 143 (D): N 120.770 120.770 119.551 1.219 RESID 143 (D): HA 4.673 4.673 4.795 -0.122 RESID 143 (D): C 176.870 176.870 175.411 1.459 RESID 143 (D): CA 54.400 54.400 52.842 1.558 RESID 143 (D): CB 41.170 41.170 42.462 -1.292 RESID 143 (D): H 8.380 8.380 8.237 0.143 RESID 144 (S): N 116.820 116.820 121.222 -4.402 RESID 144 (S): HA 4.413 4.413 4.436 -0.023 RESID 144 (S): C 175.300 175.300 173.885 1.415 RESID 144 (S): CA 59.190 59.190 59.722 -0.532 RESID 144 (S): CB 63.770 63.770 63.353 0.417 RESID 144 (S): H 8.298 8.298 8.513 -0.215 RESID 145 (T): N 114.870 114.870 119.277 -4.407 RESID 145 (T): HA 4.419 4.419 4.414 0.005 RESID 145 (T): C 175.070 175.070 173.034 2.036 RESID 145 (T): CA 62.880 62.880 61.830 1.050 RESID 145 (T): CB 69.710 69.710 70.565 -0.855 RESID 145 (T): H 8.208 8.208 8.163 0.045 RESID 146 (R): N 122.450 122.450 125.296 -2.846 RESID 146 (R): HA 4.382 4.382 4.489 -0.107 RESID 146 (R): C 176.570 176.570 176.491 0.079 RESID 146 (R): CA 56.350 56.350 55.584 0.766 RESID 146 (R): CB 30.620 30.620 31.536 -0.916 RESID 146 (R): H 8.122 8.122 8.319 -0.197 RESID 147 (T): N 113.830 113.830 117.998 -4.168 RESID 147 (T): HA 4.400 4.400 4.419 -0.019 RESID 147 (T): C 175.200 175.200 174.740 0.460 RESID 147 (T): CA 62.110 62.110 62.780 -0.670 RESID 147 (T): CB 69.950 69.950 69.403 0.548 RESID 147 (T): H 8.039 8.039 8.409 -0.370 N HA C CA CB H RESID 3 (Y): -4.005 0.107 0.489 0.096 1.637 -0.524 RESID 4 (D): -3.052 0.264 1.302 0.720 -0.099 -0.067 RESID 5 (V): -5.310 0.078 0.922 1.520 -2.622 -0.279 RESID 6 (V): -2.121 -0.469 0.827 2.258 0.385 0.535 RESID 7 (I): -3.002 0.313 1.463 1.084 -0.050 0.191 RESID 8 (I): -2.877 0.083 ----- 0.650 2.216 0.411 RESID 9 (P): ----- 0.331 -1.200 -0.659 -0.174 ----- RESID 10 (E): -0.874 -0.070 -0.530 0.680 0.695 0.209 RESID 11 (S): -3.689 0.420 0.657 -0.772 1.668 0.167 RESID 12 (F): -1.565 0.148 -0.044 1.567 0.739 0.747 RESID 13 (H): -3.601 -0.240 -0.365 0.546 -0.875 -0.368 RESID 14 (R): -3.335 -0.214 0.290 1.141 0.295 -0.387 RESID 15 (F): -6.969 0.187 -0.060 -1.191 1.025 -0.388 RESID 16 (D): -6.899 0.097 0.426 0.806 -0.945 0.094 RESID 17 (K): 1.003 0.232 -0.521 -1.135 -0.244 -0.115 RESID 18 (H): 5.096 0.076 0.958 -0.004 -1.562 0.125 RESID 19 (N): -0.296 -0.175 0.981 0.838 0.578 -0.119 RESID 20 (M): -0.171 -0.180 2.542 -0.071 -0.318 0.545 RESID 21 (E): 0.313 -0.670 2.128 1.249 -1.881 -0.469 RESID 22 (H): -3.245 -0.013 1.247 0.197 -0.392 -0.163 RESID 23 (I): -3.972 -0.089 1.546 1.931 -1.652 -0.131 RESID 24 (C): -2.494 0.008 ----- -3.155 14.732 0.132 RESID 25 (P): ----- 0.166 ----- ----- ----- ----- RESID 26 (P): ----- 0.188 0.089 -0.488 -0.374 ----- RESID 27 (M): 0.064 0.001 -0.312 -1.825 -1.227 0.168 RESID 28 (V): -1.530 0.053 1.160 -0.804 1.257 -0.463 RESID 29 (I): 2.262 -0.112 2.261 1.124 -2.941 0.215 RESID 30 (G): -2.674 ----- 1.710 0.937 ----- -0.153 RESID 31 (D): -0.237 -0.601 0.256 1.670 -2.341 0.838 RESID 32 (R): -3.097 0.122 1.342 -1.212 2.646 1.719 RESID 33 (S): -3.161 0.013 -1.044 0.949 -0.510 -0.461 RESID 34 (Y): -1.499 -0.189 -0.977 0.281 0.229 0.188 RESID 35 (D): -2.935 -0.320 0.999 -0.997 -0.417 -0.257 RESID 36 (I): 0.900 0.044 0.554 -1.533 -1.137 -0.018 RESID 37 (A): -0.834 -0.191 0.628 0.383 -0.258 0.208 RESID 38 (M): -2.500 0.235 0.613 -2.002 -2.288 0.074 RESID 39 (E): -1.062 0.076 1.880 0.164 -0.774 -0.008 RESID 40 (I): 0.715 -0.328 0.197 1.149 -1.188 0.004 RESID 41 (V): 0.782 -0.196 1.074 0.824 0.590 0.142 RESID 42 (N): 1.318 0.160 0.392 -0.861 -0.812 -0.015 RESID 43 (G): 3.422 ----- -0.402 0.256 ----- 0.052 RESID 44 (V): 0.430 -0.064 -0.689 0.861 0.137 0.691 RESID 45 (D): -1.233 -0.278 -2.028 0.527 1.822 -0.975 RESID 46 (R): -2.686 -0.187 0.744 1.430 0.194 -0.370 RESID 47 (V): -2.248 0.188 1.006 -0.569 0.029 0.259 RESID 48 (I): 1.889 0.098 -0.120 1.203 -0.714 0.324 RESID 49 (K): -1.351 -0.190 -0.150 1.049 0.618 -0.391 RESID 50 (A): -4.349 -0.162 1.199 -0.095 0.244 -0.048 RESID 51 (S): -2.985 -0.167 -1.221 0.556 0.086 -0.648 RESID 52 (F): 0.348 0.175 -0.391 -0.522 1.394 0.429 RESID 53 (N): -2.709 -0.004 1.428 2.361 -0.762 -0.647 RESID 54 (A): -1.238 0.116 0.197 1.267 2.115 0.672 RESID 55 (S): -2.956 -0.180 -0.716 0.223 0.921 -0.026 RESID 56 (V): -5.053 -0.039 -1.911 0.469 0.995 -0.108 RESID 57 (E): -0.778 -0.067 -0.433 -0.357 0.413 -1.036 RESID 58 (E): -0.173 -0.487 0.319 1.419 -1.171 0.065 RESID 59 (L): 2.902 -0.036 0.652 0.123 -0.705 -0.724 RESID 60 (E): -0.092 -0.158 1.497 2.652 -1.261 -0.184 RESID 61 (G): 5.728 ----- 1.309 0.343 ----- 0.451 RESID 62 (E): 2.054 0.214 0.243 -0.788 0.470 0.942 RESID 63 (D): -4.509 0.174 1.570 0.314 0.085 -0.188 RESID 64 (C): -4.211 0.260 -1.029 -2.627 13.820 -0.107 RESID 65 (D): 0.281 0.189 0.490 -1.068 -0.165 -0.307 RESID 66 (V): -0.142 0.091 0.200 -0.320 -0.572 0.410 RESID 67 (L): -0.874 -0.103 0.669 0.618 -0.367 0.158 RESID 68 (Y): -0.789 0.568 0.489 -1.157 -3.019 -0.126 RESID 69 (R): -2.066 -0.105 -1.350 0.257 2.739 0.154 RESID 70 (K): -4.849 -0.245 1.227 -0.829 0.581 -0.489 RESID 71 (Y): 3.226 0.213 0.570 0.385 -1.794 0.282 RESID 72 (T): -1.957 0.016 0.458 0.563 0.340 -0.462 RESID 73 (L): -2.274 0.462 0.425 0.375 2.461 -0.211 RESID 74 (E): -3.623 -0.123 0.750 0.452 -0.425 -0.169 RESID 75 (K): -0.761 -0.159 0.747 2.895 -0.056 -0.366 RESID 76 (E): 6.801 -0.172 -1.162 -0.179 0.726 0.717 RESID 77 (G): -6.236 ----- 0.474 0.127 ----- 0.719 RESID 78 (K): 2.511 -0.060 1.194 0.137 -2.535 0.239 RESID 79 (K): -2.170 0.151 1.257 -0.028 -0.974 -0.105 RESID 80 (G): -3.484 ----- -0.759 0.737 ----- 0.148 RESID 81 (I): 1.013 0.245 1.705 0.031 0.405 -0.051 RESID 82 (V): -7.232 0.041 -0.199 0.599 2.208 -0.222 RESID 83 (H): 2.463 0.022 0.607 1.264 0.521 -0.028 RESID 84 (V): -1.158 0.483 0.330 0.853 1.403 0.542 RESID 85 (K): -1.224 0.152 -0.082 0.627 0.759 0.713 RESID 86 (L): -1.008 0.178 -1.213 0.474 1.554 -0.700 RESID 87 (R): 4.212 0.399 0.213 0.342 1.381 0.253 RESID 88 (K): -1.338 0.080 -0.687 1.023 2.523 -0.537 RESID 89 (I): -8.166 0.207 1.523 -0.784 -0.954 -0.606 RESID 90 (T): -4.905 0.025 ----- -0.886 1.708 -0.654 RESID 91 (E): ----- -0.160 0.047 1.016 -0.690 ----- RESID 92 (N): -1.965 -0.074 -0.790 -0.905 -0.124 -0.368 RESID 93 (C): -1.541 0.078 ----- -3.407 14.434 -0.187 RESID 94 (P): ----- -0.080 ----- ----- ----- ----- RESID 95 (P): ----- -0.080 1.060 -0.110 -0.039 ----- RESID 96 (V): -1.908 -0.206 -0.247 0.276 -0.166 1.015 RESID 97 (D): 1.988 -0.024 -0.769 -0.384 -0.285 -0.064 RESID 98 (G): -1.404 ----- 0.253 0.192 ----- -0.287 RESID 99 (N): 0.658 0.461 -0.374 -0.239 -0.088 0.112 RESID 100 (R): -0.536 0.359 0.963 0.731 0.576 0.161 RESID 101 (C): -4.277 0.256 ----- -3.192 ----- -0.222 RESID 102 (S): ----- 0.131 0.812 -0.391 1.597 ----- RESID 103 (V): -3.117 -0.341 -0.515 -0.207 ----- 0.319 RESID 104 (L): -1.606 -0.086 1.036 0.754 -0.524 -0.866 RESID 105 (E): 2.845 -0.230 -1.100 1.015 -1.397 0.505 RESID 106 (F): 0.303 -0.087 -0.904 -0.051 0.155 -0.231 RESID 107 (E): 0.007 -0.018 -1.286 -0.374 0.241 0.059 RESID 108 (R): -1.882 0.101 -0.647 -0.703 1.319 -0.406 RESID 109 (D): -1.427 0.219 -0.701 -0.335 1.202 -0.253 RESID 110 (I): -1.332 0.119 -0.110 -1.340 -0.932 0.060 RESID 111 (E): 0.731 0.048 -1.162 -0.075 -0.240 -0.196 RESID 112 (C): -1.851 -0.136 -0.702 -3.364 15.749 -0.426 RESID 113 (I): -2.641 0.115 -1.082 0.073 1.009 -0.243 RESID 114 (V): -0.064 -0.140 0.207 0.276 0.507 -0.640 RESID 115 (K): -0.905 0.092 0.242 -0.297 0.112 -0.039 RESID 116 (A): -1.911 0.108 1.841 0.504 0.406 -0.090 RESID 117 (I): 1.405 -0.188 -0.184 0.796 0.217 0.014 RESID 118 (E): 0.396 -0.154 0.711 1.427 0.643 -0.010 RESID 119 (E): -1.268 -0.103 -0.049 0.109 -0.280 0.378 RESID 120 (C): -1.057 -0.049 -0.675 -4.227 13.336 -0.352 RESID 121 (L): -2.361 -0.126 0.638 0.211 -0.609 -0.223 RESID 122 (A): 1.674 0.093 0.118 0.619 -0.005 0.323 RESID 123 (K): -0.179 0.006 0.182 0.592 -0.513 0.112 RESID 124 (G): 0.107 ----- 0.628 1.139 ----- 0.899 RESID 125 (E): -1.383 -0.196 0.781 -1.269 2.194 -0.583 RESID 126 (L): -0.623 -0.491 1.770 3.216 -4.890 0.374 RESID 127 (N): 1.846 -0.389 1.574 0.613 -1.455 -0.138 RESID 128 (S): 0.102 -0.106 2.036 2.202 -0.782 -0.123 RESID 129 (K): 0.318 0.119 0.024 -0.083 -0.258 -0.346 RESID 130 (L): -4.466 -0.040 1.700 1.965 2.360 -0.517 RESID 131 (E): -3.218 -0.360 2.362 1.665 -2.446 0.015 RESID 132 (G): 2.914 ----- 0.199 0.483 ----- -0.023 RESID 133 (K): -1.672 -0.235 ----- 1.109 -0.007 -0.935 RESID 134 (P): ----- 0.097 1.387 0.774 0.949 ----- RESID 135 (I): -2.015 0.152 ----- 1.535 1.151 0.643 RESID 136 (P): ----- 0.007 0.323 0.461 -0.006 ----- RESID 137 (N): ----- -0.024 ----- 1.423 -1.099 0.016 RESID 138 (P): ----- -0.021 0.707 -0.370 -0.024 ----- RESID 139 (L): -1.531 -0.177 1.599 0.859 -1.071 0.061 RESID 140 (L): -5.258 -0.286 1.026 0.885 -0.532 -0.828 RESID 141 (G): -2.492 ----- 2.409 -0.209 ----- -0.551 RESID 142 (L): 3.666 -1.337 1.843 3.087 -1.846 -0.155 RESID 143 (D): 1.219 -0.122 1.459 1.558 -1.292 0.143 RESID 144 (S): -4.402 -0.023 1.415 -0.532 0.417 -0.215 RESID 145 (T): -4.407 0.005 2.036 1.050 -0.855 0.045 RESID 146 (R): -2.846 -0.107 0.079 0.766 -0.916 -0.197 RESID 147 (T): -4.168 -0.019 0.460 -0.670 0.548 -0.370 DATA CS_STAT_INFO N RMS: 2.907 ppm Count: 135 Average Difference: 1.221 +/- 2.648 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 155 Average Difference: 0.014 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 1.053 ppm Count: 136 Average Difference: -0.401 +/- 0.977 ppm DATA CS_STAT_INFO CA RMS: 1.232 ppm Count: 144 Average Difference: -0.221 +/- 1.216 ppm DATA CS_STAT_INFO CB RMS: 3.071 ppm Count: 133 Average Difference: -0.484 +/- 3.044 ppm DATA CS_STAT_INFO HN RMS: 0.438 ppm Count: 136 Average Difference: 0.032 +/- 0.438 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (K): N 124.740 124.740 122.996 1.744 RESID 2 (K): HA 4.810 4.810 4.940 -0.130 RESID 2 (K): C 173.640 173.640 174.886 -1.246 RESID 2 (K): CA 53.960 53.960 55.519 -1.559 RESID 2 (K): CB 34.850 34.850 36.375 -1.525 RESID 2 (K): H 8.620 8.620 8.376 0.244 RESID 3 (Y): N 114.840 114.840 118.766 -3.926 RESID 3 (Y): HA 5.252 5.252 4.894 0.358 RESID 3 (Y): C 174.920 174.920 174.637 0.283 RESID 3 (Y): CA 57.360 57.360 57.130 0.230 RESID 3 (Y): CB 43.170 43.170 41.851 1.319 RESID 3 (Y): H 8.927 8.927 9.460 -0.533 RESID 4 (D): N 119.790 119.790 122.278 -2.488 RESID 4 (D): HA 5.479 5.479 5.137 0.342 RESID 4 (D): C 175.780 175.780 175.729 0.051 RESID 4 (D): CA 52.900 52.900 54.070 -1.170 RESID 4 (D): CB 43.970 43.970 41.987 1.983 RESID 4 (D): H 9.170 9.170 9.169 0.001 RESID 5 (V): N 122.030 122.030 126.249 -4.219 RESID 5 (V): HA 4.722 4.722 4.195 0.527 RESID 5 (V): C 174.520 174.520 174.810 -0.290 RESID 5 (V): CA 62.100 62.100 62.656 -0.556 RESID 5 (V): CB 31.720 31.720 32.134 -0.414 RESID 5 (V): H 8.733 8.733 8.874 -0.141 RESID 6 (V): N 128.380 128.380 129.318 -0.938 RESID 6 (V): HA 4.646 4.646 4.681 -0.035 RESID 6 (V): C 174.330 174.330 174.389 -0.059 RESID 6 (V): CA 61.750 61.750 61.444 0.306 RESID 6 (V): CB 34.060 34.060 32.569 1.491 RESID 6 (V): H 9.338 9.338 9.215 0.123 RESID 7 (I): N 127.540 127.540 129.427 -1.887 RESID 7 (I): HA 5.160 5.160 5.049 0.111 RESID 7 (I): C 175.260 175.260 173.793 1.467 RESID 7 (I): CA 60.210 60.210 58.865 1.345 RESID 7 (I): CB 40.100 40.100 40.101 -0.001 RESID 7 (I): H 9.295 9.295 9.127 0.168 RESID 8 (I): N 126.500 126.500 130.195 -3.695 RESID 8 (I): HA 4.762 4.762 4.657 0.105 RESID 8 (I): CA 58.790 58.790 58.132 0.658 RESID 8 (I): CB 41.100 41.100 39.158 1.942 RESID 8 (I): H 9.573 9.573 9.249 0.324 RESID 9 (P): HA 5.325 5.325 5.260 0.065 RESID 9 (P): C 174.390 174.390 176.063 -1.673 RESID 9 (P): CA 61.070 61.070 61.926 -0.856 RESID 9 (P): CB 31.600 31.600 32.307 -0.707 RESID 10 (E): N 120.480 120.480 121.352 -0.872 RESID 10 (E): HA 4.773 4.773 4.667 0.106 RESID 10 (E): C 174.950 174.950 175.132 -0.182 RESID 10 (E): CA 55.600 55.600 54.682 0.918 RESID 10 (E): CB 33.980 33.980 35.007 -1.027 RESID 10 (E): H 9.218 9.218 9.277 -0.059 RESID 11 (S): N 117.470 117.470 117.053 0.417 RESID 11 (S): HA 4.686 4.686 4.750 -0.064 RESID 11 (S): C 174.460 174.460 174.277 0.183 RESID 11 (S): CA 57.490 57.490 56.847 0.643 RESID 11 (S): CB 64.820 64.820 63.974 0.846 RESID 11 (S): H 8.595 8.595 8.552 0.043 RESID 12 (F): N 122.760 122.760 125.055 -2.295 RESID 12 (F): HA 4.671 4.671 4.454 0.217 RESID 12 (F): C 175.440 175.440 173.963 1.477 RESID 12 (F): CA 58.580 58.580 56.778 1.802 RESID 12 (F): CB 39.940 39.940 36.966 2.974 RESID 12 (F): H 8.298 8.298 8.521 -0.223 RESID 13 (H): N 120.600 120.600 123.495 -2.895 RESID 13 (H): HA 4.615 4.615 4.866 -0.251 RESID 13 (H): C 174.530 174.530 174.655 -0.125 RESID 13 (H): CA 55.610 55.610 55.328 0.282 RESID 13 (H): CB 31.000 31.000 31.628 -0.628 RESID 13 (H): H 8.243 8.243 8.190 0.053 RESID 14 (R): N 122.290 122.290 124.462 -2.172 RESID 14 (R): HA 4.219 4.219 4.234 -0.015 RESID 14 (R): C 176.070 176.070 175.874 0.196 RESID 14 (R): CA 56.580 56.580 55.930 0.650 RESID 14 (R): CB 30.790 30.790 31.045 -0.255 RESID 14 (R): H 8.320 8.320 8.691 -0.371 RESID 15 (F): N 120.220 120.220 121.588 -1.368 RESID 15 (F): HA 4.696 4.696 4.601 0.095 RESID 15 (F): C 175.550 175.550 176.762 -1.212 RESID 15 (F): CA 57.630 57.630 59.081 -1.450 RESID 15 (F): CB 39.920 39.920 39.196 0.724 RESID 15 (F): H 8.409 8.409 8.364 0.045 RESID 16 (D): N 121.370 121.370 125.242 -3.872 RESID 16 (D): HA 4.551 4.551 4.845 -0.294 RESID 16 (D): C 176.590 176.590 175.967 0.623 RESID 16 (D): CA 54.180 54.180 52.401 1.779 RESID 16 (D): CB 41.410 41.410 43.123 -1.713 RESID 16 (D): H 8.397 8.397 8.106 0.291 RESID 17 (K): N 119.880 119.880 119.604 0.276 RESID 17 (K): HA 4.167 4.167 4.133 0.034 RESID 17 (K): C 176.550 176.550 177.031 -0.481 RESID 17 (K): CA 57.110 57.110 58.384 -1.274 RESID 17 (K): CB 32.420 32.420 32.878 -0.458 RESID 17 (K): H 8.188 8.188 8.594 -0.406 RESID 18 (H): N 118.390 118.390 111.081 7.309 RESID 18 (H): HA 4.650 4.650 4.774 -0.124 RESID 18 (H): C 175.020 175.020 175.476 -0.456 RESID 18 (H): CA 56.260 56.260 55.921 0.339 RESID 18 (H): CB 30.010 30.010 31.272 -1.262 RESID 18 (H): H 8.339 8.339 8.334 0.005 RESID 19 (N): N 118.700 118.700 117.316 1.384 RESID 19 (N): HA 4.672 4.672 4.951 -0.279 RESID 19 (N): C 175.170 175.170 174.779 0.391 RESID 19 (N): CA 53.800 53.800 52.320 1.480 RESID 19 (N): CB 38.730 38.730 40.356 -1.626 RESID 19 (N): H 8.287 8.287 8.057 0.230 RESID 20 (M): N 120.140 120.140 114.414 5.726 RESID 20 (M): HA 4.475 4.475 3.985 0.490 RESID 20 (M): C 176.470 176.470 173.744 2.726 RESID 20 (M): CA 55.640 55.640 56.315 -0.675 RESID 20 (M): CB 33.500 33.500 30.672 2.828 RESID 20 (M): H 8.495 8.495 8.544 -0.049 RESID 21 (E): N 120.920 120.920 120.203 0.717 RESID 21 (E): HA 4.201 4.201 4.351 -0.150 RESID 21 (E): C 176.380 176.380 173.755 2.625 RESID 21 (E): CA 57.330 57.330 55.936 1.394 RESID 21 (E): CB 30.080 30.080 32.924 -2.844 RESID 21 (E): H 8.450 8.450 8.063 0.387 RESID 22 (H): N 119.650 119.650 127.252 -7.602 RESID 22 (H): HA 4.687 4.687 5.537 -0.850 RESID 22 (H): C 174.470 174.470 173.225 1.245 RESID 22 (H): CA 55.980 55.980 55.146 0.834 RESID 22 (H): CB 30.530 30.530 31.273 -0.743 RESID 22 (H): H 8.334 8.334 8.876 -0.542 RESID 23 (I): N 121.910 121.910 126.139 -4.229 RESID 23 (I): HA 4.151 4.151 4.378 -0.227 RESID 23 (I): C 175.870 175.870 175.603 0.267 RESID 23 (I): CA 61.170 61.170 59.290 1.880 RESID 23 (I): CB 38.850 38.850 37.659 1.191 RESID 23 (I): H 7.782 7.782 8.056 -0.274 RESID 24 (C): N 124.920 124.920 127.422 -2.502 RESID 24 (C): HA 4.794 4.794 4.630 0.164 RESID 24 (C): CA 53.130 53.130 56.469 -3.340 RESID 24 (C): CB 42.470 42.470 29.262 13.208 RESID 24 (C): H 8.697 8.697 9.292 -0.595 RESID 25 (P): HA 4.730 4.730 4.433 0.297 RESID 26 (P): HA 4.754 4.754 4.592 0.162 RESID 26 (P): C 175.820 175.820 175.902 -0.082 RESID 26 (P): CA 62.580 62.580 61.962 0.618 RESID 26 (P): CB 32.590 32.590 33.163 -0.573 RESID 27 (M): N 120.580 120.580 124.997 -4.417 RESID 27 (M): HA 5.180 5.180 5.075 0.105 RESID 27 (M): C 174.810 174.810 175.277 -0.467 RESID 27 (M): CA 53.270 53.270 54.425 -1.155 RESID 27 (M): CB 34.580 34.580 33.687 0.893 RESID 27 (M): H 9.055 9.055 9.017 0.038 RESID 28 (V): N 122.030 122.030 125.709 -3.679 RESID 28 (V): HA 5.093 5.093 4.783 0.310 RESID 28 (V): C 175.710 175.710 174.500 1.210 RESID 28 (V): CA 60.650 60.650 61.869 -1.219 RESID 28 (V): CB 35.470 35.470 33.545 1.925 RESID 28 (V): H 8.575 8.575 8.866 -0.291 RESID 29 (I): N 129.440 129.440 127.997 1.443 RESID 29 (I): HA 4.366 4.366 4.467 -0.101 RESID 29 (I): C 176.490 176.490 174.360 2.130 RESID 29 (I): CA 61.260 61.260 59.505 1.755 RESID 29 (I): CB 37.960 37.960 39.081 -1.121 RESID 29 (I): H 9.200 9.200 8.945 0.255 RESID 30 (G): N 112.580 112.580 114.851 -2.271 RESID 30 (G): C 175.350 175.350 173.838 1.512 RESID 30 (G): CA 46.110 46.110 44.387 1.723 RESID 30 (G): H 8.525 8.525 8.802 -0.277 RESID 31 (D): N 121.320 121.320 120.908 0.412 RESID 31 (D): HA 4.103 4.103 4.658 -0.555 RESID 31 (D): C 175.530 175.530 174.887 0.643 RESID 31 (D): CA 55.530 55.530 53.784 1.746 RESID 31 (D): CB 39.620 39.620 41.767 -2.147 RESID 31 (D): H 9.133 9.133 7.825 1.308 RESID 32 (R): N 117.600 117.600 121.246 -3.646 RESID 32 (R): HA 5.031 5.031 4.860 0.171 RESID 32 (R): C 177.060 177.060 176.008 1.052 RESID 32 (R): CA 52.790 52.790 54.048 -1.258 RESID 32 (R): CB 34.650 34.650 31.554 3.096 RESID 32 (R): H 9.529 9.529 7.927 1.602 RESID 33 (S): N 116.150 116.150 119.742 -3.592 RESID 33 (S): HA 4.819 4.819 4.825 -0.006 RESID 33 (S): C 174.290 174.290 175.438 -1.148 RESID 33 (S): CA 58.130 58.130 57.730 0.400 RESID 33 (S): CB 64.530 64.530 64.867 -0.337 RESID 33 (S): H 8.400 8.400 8.899 -0.499 RESID 34 (Y): N 122.110 122.110 122.744 -0.634 RESID 34 (Y): HA 3.385 3.385 3.589 -0.204 RESID 34 (Y): C 176.280 176.280 176.876 -0.596 RESID 34 (Y): CA 63.060 63.060 63.314 -0.254 RESID 34 (Y): CB 38.350 38.350 38.346 0.004 RESID 34 (Y): H 9.456 9.456 9.249 0.207 RESID 35 (D): N 114.640 114.640 117.952 -3.312 RESID 35 (D): HA 4.066 4.066 4.377 -0.311 RESID 35 (D): C 179.460 179.460 178.157 1.303 RESID 35 (D): CA 57.380 57.380 57.674 -0.294 RESID 35 (D): CB 39.840 39.840 40.493 -0.653 RESID 35 (D): H 8.611 8.611 8.598 0.013 RESID 36 (I): N 120.860 120.860 120.548 0.312 RESID 36 (I): HA 3.848 3.848 3.870 -0.022 RESID 36 (I): C 178.000 178.000 177.335 0.665 RESID 36 (I): CA 62.660 62.660 63.695 -1.035 RESID 36 (I): CB 36.700 36.700 37.980 -1.280 RESID 36 (I): H 7.298 7.298 7.487 -0.190 RESID 37 (A): N 123.260 123.260 124.069 -0.809 RESID 37 (A): HA 3.732 3.732 4.003 -0.271 RESID 37 (A): C 179.720 179.720 179.661 0.059 RESID 37 (A): CA 55.720 55.720 55.449 0.271 RESID 37 (A): CB 17.980 17.980 18.277 -0.297 RESID 37 (A): H 8.906 8.906 8.676 0.230 RESID 38 (M): N 114.900 114.900 116.324 -1.424 RESID 38 (M): HA 4.282 4.282 4.118 0.164 RESID 38 (M): C 178.940 178.940 178.485 0.455 RESID 38 (M): CA 55.940 55.940 56.556 -0.616 RESID 38 (M): CB 29.570 29.570 31.023 -1.453 RESID 38 (M): H 8.237 8.237 8.148 0.089 RESID 39 (E): N 120.020 120.020 121.122 -1.102 RESID 39 (E): HA 4.101 4.101 3.996 0.105 RESID 39 (E): C 180.880 180.880 178.947 1.933 RESID 39 (E): CA 59.630 59.630 59.284 0.346 RESID 39 (E): CB 29.050 29.050 29.074 -0.024 RESID 39 (E): H 7.517 7.517 7.540 -0.023 RESID 40 (I): N 122.000 122.000 120.240 1.760 RESID 40 (I): HA 3.710 3.710 4.093 -0.383 RESID 40 (I): C 177.890 177.890 177.520 0.370 RESID 40 (I): CA 65.240 65.240 64.030 1.210 RESID 40 (I): CB 36.900 36.900 38.061 -1.161 RESID 40 (I): H 8.220 8.220 8.121 0.099 RESID 41 (V): N 120.760 120.760 120.869 -0.109 RESID 41 (V): HA 3.386 3.386 3.548 -0.162 RESID 41 (V): C 179.090 179.090 177.858 1.232 RESID 41 (V): CA 67.860 67.860 67.672 0.188 RESID 41 (V): CB 31.330 31.330 31.281 0.049 RESID 41 (V): H 8.737 8.737 8.084 0.653 RESID 42 (N): N 119.950 119.950 118.507 1.443 RESID 42 (N): HA 4.607 4.607 4.465 0.142 RESID 42 (N): C 178.080 178.080 177.674 0.406 RESID 42 (N): CA 55.880 55.880 56.331 -0.451 RESID 42 (N): CB 37.490 37.490 38.068 -0.578 RESID 42 (N): H 8.542 8.542 8.631 -0.089 RESID 43 (G): N 112.070 112.070 108.270 3.800 RESID 43 (G): C 176.070 176.070 176.623 -0.553 RESID 43 (G): CA 47.590 47.590 47.299 0.291 RESID 43 (G): H 8.387 8.387 8.012 0.375 RESID 44 (V): N 122.900 122.900 122.299 0.601 RESID 44 (V): HA 3.527 3.527 3.620 -0.093 RESID 44 (V): C 176.700 176.700 177.276 -0.576 RESID 44 (V): CA 66.840 66.840 66.659 0.180 RESID 44 (V): CB 31.250 31.250 31.414 -0.164 RESID 44 (V): H 9.078 9.078 8.332 0.746 RESID 45 (D): N 119.070 119.070 119.908 -0.838 RESID 45 (D): HA 4.192 4.192 4.221 -0.029 RESID 45 (D): C 176.540 176.540 178.728 -2.188 RESID 45 (D): CA 58.490 58.490 58.198 0.292 RESID 45 (D): CB 42.940 42.940 40.995 1.946 RESID 45 (D): H 7.745 7.745 8.503 -0.758 RESID 46 (R): N 115.750 115.750 118.330 -2.580 RESID 46 (R): HA 3.994 3.994 4.152 -0.158 RESID 46 (R): C 179.760 179.760 179.056 0.704 RESID 46 (R): CA 59.630 59.630 59.190 0.440 RESID 46 (R): CB 30.190 30.190 30.407 -0.216 RESID 46 (R): H 7.557 7.557 7.757 -0.200 RESID 47 (V): N 118.740 118.740 120.517 -1.777 RESID 47 (V): HA 3.912 3.912 3.831 0.081 RESID 47 (V): C 179.150 179.150 177.999 1.151 RESID 47 (V): CA 66.040 66.040 65.808 0.231 RESID 47 (V): CB 31.770 31.770 31.132 0.638 RESID 47 (V): H 8.187 8.187 7.613 0.574 RESID 48 (I): N 122.340 122.340 121.438 0.902 RESID 48 (I): HA 3.697 3.697 3.683 0.014 RESID 48 (I): C 178.130 178.130 178.056 0.074 RESID 48 (I): CA 66.640 66.640 66.087 0.553 RESID 48 (I): CB 36.630 36.630 37.454 -0.824 RESID 48 (I): H 8.786 8.786 8.547 0.239 RESID 49 (K): N 116.860 116.860 118.150 -1.290 RESID 49 (K): HA 4.059 4.059 4.121 -0.062 RESID 49 (K): C 178.120 178.120 178.382 -0.262 RESID 49 (K): CA 60.270 60.270 59.281 0.989 RESID 49 (K): CB 33.100 33.100 32.284 0.816 RESID 49 (K): H 7.785 7.785 7.986 -0.201 RESID 50 (A): N 117.520 117.520 120.927 -3.407 RESID 50 (A): HA 4.356 4.356 4.415 -0.059 RESID 50 (A): C 179.940 179.940 178.728 1.212 RESID 50 (A): CA 53.960 53.960 54.340 -0.380 RESID 50 (A): CB 19.360 19.360 19.279 0.081 RESID 50 (A): H 7.740 7.740 7.698 0.042 RESID 51 (S): N 111.860 111.860 112.796 -0.936 RESID 51 (S): HA 4.287 4.287 4.314 -0.027 RESID 51 (S): C 172.840 172.840 173.820 -0.980 RESID 51 (S): CA 60.610 60.610 60.533 0.077 RESID 51 (S): CB 64.500 64.500 64.145 0.355 RESID 51 (S): H 7.957 7.957 8.370 -0.413 RESID 52 (F): N 116.210 116.210 117.803 -1.593 RESID 52 (F): HA 4.777 4.777 4.652 0.126 RESID 52 (F): C 174.210 174.210 174.252 -0.042 RESID 52 (F): CA 56.290 56.290 56.033 0.257 RESID 52 (F): CB 42.580 42.580 41.958 0.622 RESID 52 (F): H 7.901 7.901 7.737 0.164 RESID 53 (N): N 117.890 117.890 120.219 -2.329 RESID 53 (N): HA 4.902 4.902 5.342 -0.440 RESID 53 (N): C 175.120 175.120 173.888 1.232 RESID 53 (N): CA 53.950 53.950 52.017 1.933 RESID 53 (N): CB 37.550 37.550 39.727 -2.177 RESID 53 (N): H 8.205 8.205 8.841 -0.636 RESID 54 (A): N 125.300 125.300 128.203 -2.903 RESID 54 (A): HA 5.441 5.441 5.377 0.064 RESID 54 (A): C 176.800 176.800 176.087 0.713 RESID 54 (A): CA 51.560 51.560 49.992 1.568 RESID 54 (A): CB 24.080 24.080 22.299 1.781 RESID 54 (A): H 8.246 8.246 8.032 0.214 RESID 55 (S): N 115.850 115.850 115.137 0.713 RESID 55 (S): HA 4.789 4.789 4.847 -0.058 RESID 55 (S): C 172.830 172.830 172.872 -0.042 RESID 55 (S): CA 57.200 57.200 57.280 -0.080 RESID 55 (S): CB 65.460 65.460 65.586 -0.126 RESID 55 (S): H 8.606 8.606 8.769 -0.163 RESID 56 (V): N 121.700 121.700 128.080 -6.380 RESID 56 (V): HA 4.794 4.794 4.203 0.591 RESID 56 (V): C 173.160 173.160 174.886 -1.726 RESID 56 (V): CA 60.010 60.010 60.618 -0.608 RESID 56 (V): CB 35.570 35.570 32.579 2.991 RESID 56 (V): H 8.648 8.648 8.585 0.063 RESID 57 (E): N 126.130 126.130 129.839 -3.709 RESID 57 (E): HA 4.512 4.512 4.645 -0.133 RESID 57 (E): C 174.090 174.090 174.841 -0.751 RESID 57 (E): CA 54.550 54.550 54.660 -0.110 RESID 57 (E): CB 33.910 33.910 31.806 2.104 RESID 57 (E): H 8.122 8.122 8.900 -0.778 RESID 58 (E): N 124.740 124.740 124.419 0.321 RESID 58 (E): HA 4.687 4.687 4.449 0.238 RESID 58 (E): C 175.410 175.410 175.472 -0.062 RESID 58 (E): CA 55.990 55.990 55.795 0.195 RESID 58 (E): CB 30.330 30.330 30.850 -0.520 RESID 58 (E): H 8.610 8.610 8.638 -0.028 RESID 59 (L): N 126.780 126.780 123.269 3.511 RESID 59 (L): HA 4.711 4.711 4.726 -0.015 RESID 59 (L): C 175.970 175.970 175.945 0.025 RESID 59 (L): CA 53.780 53.780 53.307 0.473 RESID 59 (L): CB 45.320 45.320 46.807 -1.487 RESID 59 (L): H 8.259 8.259 8.961 -0.702 RESID 60 (E): N 119.810 119.810 119.908 -0.098 RESID 60 (E): HA 4.348 4.348 4.574 -0.226 RESID 60 (E): C 177.560 177.560 176.137 1.423 RESID 60 (E): CA 57.340 57.340 55.377 1.963 RESID 60 (E): CB 30.260 30.260 30.978 -0.718 RESID 60 (E): H 8.258 8.258 8.496 -0.238 RESID 61 (G): N 117.720 117.720 111.124 6.596 RESID 61 (G): C 174.320 174.320 173.999 0.321 RESID 61 (G): CA 44.570 44.570 44.371 0.199 RESID 61 (G): H 8.726 8.726 8.399 0.327 RESID 62 (E): N 121.700 121.700 119.154 2.546 RESID 62 (E): HA 4.531 4.531 4.217 0.314 RESID 62 (E): C 177.690 177.690 177.749 -0.059 RESID 62 (E): CA 55.550 55.550 56.360 -0.810 RESID 62 (E): CB 31.300 31.300 30.375 0.925 RESID 62 (E): H 9.337 9.337 8.318 1.019 RESID 63 (D): N 120.760 120.760 119.354 1.406 RESID 63 (D): HA 4.330 4.330 4.366 -0.036 RESID 63 (D): C 178.080 178.080 177.320 0.760 RESID 63 (D): CA 57.930 57.930 57.984 -0.054 RESID 63 (D): CB 40.770 40.770 40.421 0.349 RESID 63 (D): H 8.632 8.632 8.862 -0.230 RESID 64 (C): N 113.520 113.520 116.190 -2.670 RESID 64 (C): HA 4.432 4.432 4.537 -0.105 RESID 64 (C): C 173.700 173.700 175.465 -1.765 RESID 64 (C): CA 57.170 57.170 58.481 -1.311 RESID 64 (C): CB 41.210 41.210 26.950 14.260 RESID 64 (C): H 7.962 7.962 8.228 -0.266 RESID 65 (D): N 120.200 120.200 120.515 -0.315 RESID 65 (D): HA 5.190 5.190 4.850 0.340 RESID 65 (D): C 176.540 176.540 176.322 0.218 RESID 65 (D): CA 54.310 54.310 54.401 -0.090 RESID 65 (D): CB 41.150 41.150 43.335 -2.185 RESID 65 (D): H 7.936 7.936 7.956 -0.020 RESID 66 (V): N 122.070 122.070 119.231 2.839 RESID 66 (V): HA 4.267 4.267 4.253 0.014 RESID 66 (V): C 176.000 176.000 175.785 0.215 RESID 66 (V): CA 63.190 63.190 62.358 0.832 RESID 66 (V): CB 32.430 32.430 33.790 -1.360 RESID 66 (V): H 9.431 9.431 8.763 0.668 RESID 67 (L): N 119.700 119.700 119.879 -0.179 RESID 67 (L): HA 4.639 4.639 4.627 0.012 RESID 67 (L): C 174.400 174.400 173.671 0.729 RESID 67 (L): CA 55.100 55.100 55.526 -0.426 RESID 67 (L): CB 46.020 46.020 45.734 0.286 RESID 67 (L): H 7.625 7.625 8.645 -1.020 RESID 68 (Y): N 126.330 126.330 127.274 -0.944 RESID 68 (Y): HA 5.850 5.850 5.551 0.299 RESID 68 (Y): C 173.460 173.460 173.327 0.133 RESID 68 (Y): CA 54.660 54.660 55.822 -1.162 RESID 68 (Y): CB 38.140 38.140 42.432 -4.292 RESID 68 (Y): H 9.086 9.086 8.488 0.598 RESID 69 (R): N 127.440 127.440 124.655 2.785 RESID 69 (R): HA 4.860 4.860 5.326 -0.466 RESID 69 (R): C 173.030 173.030 174.099 -1.069 RESID 69 (R): CA 54.430 54.430 54.286 0.144 RESID 69 (R): CB 35.030 35.030 34.324 0.706 RESID 69 (R): H 9.569 9.569 9.474 0.095 RESID 70 (K): N 122.850 122.850 121.586 1.264 RESID 70 (K): HA 5.005 5.005 5.346 -0.341 RESID 70 (K): C 175.830 175.830 174.923 0.907 RESID 70 (K): CA 54.690 54.690 54.376 0.314 RESID 70 (K): CB 36.040 36.040 35.170 0.870 RESID 70 (K): H 8.612 8.612 9.040 -0.428 RESID 71 (Y): N 129.420 129.420 125.551 3.869 RESID 71 (Y): HA 5.302 5.302 5.172 0.130 RESID 71 (Y): C 175.710 175.710 176.123 -0.413 RESID 71 (Y): CA 56.960 56.960 56.864 0.096 RESID 71 (Y): CB 40.330 40.330 39.424 0.906 RESID 71 (Y): H 9.762 9.762 9.297 0.465 RESID 72 (T): N 119.820 119.820 122.970 -3.150 RESID 72 (T): HA 4.707 4.707 4.617 0.090 RESID 72 (T): C 173.860 173.860 173.403 0.457 RESID 72 (T): CA 63.250 63.250 62.909 0.341 RESID 72 (T): CB 69.370 69.370 69.167 0.203 RESID 72 (T): H 8.845 8.845 9.323 -0.478 RESID 73 (L): N 125.420 125.420 127.929 -2.509 RESID 73 (L): HA 5.129 5.129 5.433 -0.304 RESID 73 (L): C 175.760 175.760 175.437 0.323 RESID 73 (L): CA 54.080 54.080 52.885 1.195 RESID 73 (L): CB 45.350 45.350 44.027 1.323 RESID 73 (L): H 8.929 8.929 9.435 -0.506 RESID 74 (E): N 120.090 120.090 122.016 -1.926 RESID 74 (E): HA 5.214 5.214 5.313 -0.099 RESID 74 (E): C 175.400 175.400 175.412 -0.012 RESID 74 (E): CA 55.740 55.740 55.703 0.037 RESID 74 (E): CB 33.040 33.040 32.877 0.164 RESID 74 (E): H 8.311 8.311 8.757 -0.446 RESID 75 (K): N 124.230 124.230 128.112 -3.882 RESID 75 (K): HA 4.473 4.473 4.610 -0.137 RESID 75 (K): C 175.380 175.380 176.257 -0.877 RESID 75 (K): CA 57.060 57.060 54.499 2.561 RESID 75 (K): CB 35.740 35.740 32.498 3.242 RESID 75 (K): H 8.691 8.691 8.858 -0.167 RESID 76 (E): N 127.760 127.760 126.993 0.767 RESID 76 (E): HA 3.903 3.903 3.992 -0.089 RESID 76 (E): C 176.190 176.190 176.311 -0.121 RESID 76 (E): CA 57.450 57.450 57.306 0.144 RESID 76 (E): CB 27.830 27.830 28.263 -0.433 RESID 76 (E): H 9.556 9.556 8.924 0.632 RESID 77 (G): N 106.560 106.560 107.600 -1.040 RESID 77 (G): C 174.320 174.320 174.346 -0.026 RESID 77 (G): CA 45.640 45.640 45.161 0.478 RESID 77 (G): H 8.928 8.928 8.608 0.320 RESID 78 (K): N 121.600 121.600 124.706 -3.106 RESID 78 (K): HA 4.585 4.585 4.422 0.163 RESID 78 (K): C 175.240 175.240 175.521 -0.281 RESID 78 (K): CA 55.380 55.380 55.774 -0.394 RESID 78 (K): CB 33.490 33.490 32.411 1.079 RESID 78 (K): H 8.015 8.015 7.624 0.391 RESID 79 (K): N 120.990 120.990 124.349 -3.359 RESID 79 (K): HA 5.199 5.199 4.700 0.499 RESID 79 (K): C 176.150 176.150 175.482 0.668 RESID 79 (K): CA 55.070 55.070 54.817 0.253 RESID 79 (K): CB 35.080 35.080 34.250 0.830 RESID 79 (K): H 8.438 8.438 8.093 0.345 RESID 80 (G): N 107.840 107.840 109.270 -1.430 RESID 80 (G): C 170.430 170.430 171.656 -1.226 RESID 80 (G): CA 45.260 45.260 45.308 -0.048 RESID 80 (G): H 8.391 8.391 8.557 -0.166 RESID 81 (I): N 120.670 120.670 118.853 1.817 RESID 81 (I): HA 5.282 5.282 5.228 0.054 RESID 81 (I): C 175.210 175.210 174.311 0.899 RESID 81 (I): CA 58.640 58.640 59.718 -1.078 RESID 81 (I): CB 42.420 42.420 42.699 -0.279 RESID 81 (I): H 8.623 8.623 9.072 -0.449 RESID 82 (V): N 121.970 121.970 125.952 -3.982 RESID 82 (V): HA 4.714 4.714 4.508 0.206 RESID 82 (V): C 174.230 174.230 174.884 -0.654 RESID 82 (V): CA 61.010 61.010 61.292 -0.282 RESID 82 (V): CB 35.260 35.260 32.774 2.486 RESID 82 (V): H 8.967 8.967 9.037 -0.070 RESID 83 (H): N 129.690 129.690 128.532 1.158 RESID 83 (H): HA 5.219 5.219 5.348 -0.129 RESID 83 (H): C 174.960 174.960 174.471 0.489 RESID 83 (H): CA 55.440 55.440 54.786 0.653 RESID 83 (H): CB 32.240 32.240 30.158 2.082 RESID 83 (H): H 8.960 8.960 9.411 -0.451 RESID 84 (V): N 125.620 125.620 127.592 -1.972 RESID 84 (V): HA 5.126 5.126 4.458 0.668 RESID 84 (V): C 174.590 174.590 174.327 0.263 RESID 84 (V): CA 62.230 62.230 61.930 0.300 RESID 84 (V): CB 34.020 34.020 32.101 1.919 RESID 84 (V): H 9.834 9.834 9.268 0.566 RESID 85 (K): N 125.370 125.370 126.299 -0.929 RESID 85 (K): HA 5.464 5.464 5.332 0.132 RESID 85 (K): C 174.890 174.890 174.897 -0.007 RESID 85 (K): CA 54.210 54.210 53.504 0.706 RESID 85 (K): CB 36.430 36.430 35.797 0.633 RESID 85 (K): H 9.517 9.517 9.131 0.386 RESID 86 (L): N 123.830 123.830 125.541 -1.711 RESID 86 (L): HA 5.147 5.147 4.902 0.245 RESID 86 (L): C 174.760 174.760 175.899 -1.139 RESID 86 (L): CA 54.210 54.210 53.678 0.532 RESID 86 (L): CB 44.830 44.830 43.035 1.795 RESID 86 (L): H 8.400 8.400 9.013 -0.613 RESID 87 (R): N 128.610 128.610 123.920 4.690 RESID 87 (R): HA 5.473 5.473 4.719 0.754 RESID 87 (R): C 176.130 176.130 175.802 0.328 RESID 87 (R): CA 54.970 54.970 53.423 1.547 RESID 87 (R): CB 34.230 34.230 31.858 2.372 RESID 87 (R): H 9.647 9.647 9.350 0.297 RESID 88 (K): N 122.810 122.810 123.322 -0.512 RESID 88 (K): HA 4.138 4.138 4.315 -0.177 RESID 88 (K): C 174.890 174.890 175.410 -0.520 RESID 88 (K): CA 56.330 56.330 54.703 1.627 RESID 88 (K): CB 34.310 34.310 32.037 2.273 RESID 88 (K): H 8.510 8.510 8.133 0.377 RESID 89 (I): N 120.880 120.880 129.102 -8.222 RESID 89 (I): HA 4.631 4.631 4.312 0.319 RESID 89 (I): C 176.400 176.400 174.796 1.604 RESID 89 (I): CA 60.670 60.670 61.679 -1.009 RESID 89 (I): CB 36.720 36.720 37.573 -0.853 RESID 89 (I): H 7.470 7.470 8.323 -0.853 RESID 90 (T): N 116.610 116.610 122.138 -5.528 RESID 90 (T): HA 4.700 4.700 4.497 0.203 RESID 90 (T): CA 59.100 59.100 60.659 -1.559 RESID 90 (T): CB 72.600 72.600 70.664 1.936 RESID 90 (T): H 7.701 7.701 8.410 -0.709 RESID 91 (E): HA 4.030 4.030 4.128 -0.098 RESID 91 (E): C 177.100 177.100 177.306 -0.206 RESID 91 (E): CA 59.640 59.640 58.519 1.121 RESID 91 (E): CB 29.050 29.050 29.587 -0.537 RESID 92 (N): N 113.650 113.650 114.888 -1.238 RESID 92 (N): HA 4.700 4.700 4.716 -0.016 RESID 92 (N): C 174.100 174.100 174.947 -0.847 RESID 92 (N): CA 53.490 53.490 53.716 -0.226 RESID 92 (N): CB 39.270 39.270 39.387 -0.117 RESID 92 (N): H 7.915 7.915 8.346 -0.431 RESID 93 (C): N 120.190 120.190 120.118 0.072 RESID 93 (C): HA 5.076 5.076 5.012 0.064 RESID 93 (C): CA 52.610 52.610 55.929 -3.320 RESID 93 (C): CB 42.090 42.090 29.141 12.949 RESID 93 (C): H 7.514 7.514 7.765 -0.251 RESID 94 (P): HA 4.790 4.790 4.724 0.066 RESID 95 (P): HA 4.500 4.500 4.597 -0.097 RESID 95 (P): C 177.770 177.770 176.341 1.429 RESID 95 (P): CA 62.740 62.740 62.648 0.092 RESID 95 (P): CB 32.100 32.100 32.059 0.041 RESID 96 (V): N 123.600 123.600 121.864 1.736 RESID 96 (V): HA 3.947 3.947 4.137 -0.190 RESID 96 (V): C 175.780 175.780 175.776 0.004 RESID 96 (V): CA 62.100 62.100 61.364 0.736 RESID 96 (V): CB 32.580 32.580 32.518 0.062 RESID 96 (V): H 9.071 9.071 9.028 0.043 RESID 97 (D): N 125.400 125.400 122.210 3.190 RESID 97 (D): HA 4.670 4.670 4.663 0.007 RESID 97 (D): C 175.410 175.410 175.479 -0.069 RESID 97 (D): CA 54.010 54.010 53.481 0.529 RESID 97 (D): CB 41.580 41.580 41.996 -0.416 RESID 97 (D): H 8.313 8.313 8.287 0.026 RESID 98 (G): N 108.310 108.310 110.538 -2.228 RESID 98 (G): C 173.140 173.140 172.917 0.223 RESID 98 (G): CA 45.270 45.270 45.117 0.153 RESID 98 (G): H 7.838 7.838 8.186 -0.348 RESID 99 (N): N 120.050 120.050 120.276 -0.226 RESID 99 (N): HA 5.182 5.182 4.691 0.491 RESID 99 (N): C 174.700 174.700 174.969 -0.269 RESID 99 (N): CA 53.120 53.120 53.510 -0.390 RESID 99 (N): CB 39.360 39.360 39.486 -0.126 RESID 99 (N): H 8.685 8.685 8.593 0.092 RESID 100 (R): N 121.100 121.100 123.991 -2.891 RESID 100 (R): HA 4.909 4.909 4.438 0.471 RESID 100 (R): C 176.930 176.930 175.746 1.184 RESID 100 (R): CA 55.810 55.810 55.709 0.101 RESID 100 (R): CB 31.710 31.710 29.918 1.792 RESID 100 (R): H 8.502 8.502 8.475 0.027 RESID 101 (C): N 121.180 121.180 125.204 -4.024 RESID 101 (C): HA 4.706 4.706 4.374 0.332 RESID 101 (C): CA 55.270 55.270 58.336 -3.066 RESID 101 (C): H 8.607 8.607 8.471 0.136 RESID 102 (S): HA 4.565 4.565 4.464 0.101 RESID 102 (S): C 174.220 174.220 173.263 0.957 RESID 102 (S): CA 57.900 57.900 58.634 -0.734 RESID 102 (S): CB 63.700 63.700 62.247 1.453 RESID 103 (V): N 122.910 122.910 125.858 -2.948 RESID 103 (V): HA 4.222 4.222 4.832 -0.610 RESID 103 (V): C 175.070 175.070 175.279 -0.209 RESID 103 (V): CA 62.440 62.440 60.932 1.508 RESID 103 (V): H 8.332 8.332 8.380 -0.048 RESID 104 (L): N 125.940 125.940 127.201 -1.261 RESID 104 (L): HA 4.413 4.413 4.893 -0.480 RESID 104 (L): C 177.220 177.220 175.475 1.745 RESID 104 (L): CA 55.930 55.930 55.457 0.473 RESID 104 (L): CB 42.890 42.890 44.614 -1.724 RESID 104 (L): H 8.831 8.831 9.812 -0.981 RESID 105 (E): N 120.540 120.540 116.866 3.674 RESID 105 (E): HA 4.411 4.411 4.534 -0.123 RESID 105 (E): C 175.400 175.400 176.167 -0.767 RESID 105 (E): CA 55.890 55.890 55.284 0.606 RESID 105 (E): CB 30.460 30.460 32.141 -1.681 RESID 105 (E): H 8.070 8.070 7.603 0.467 RESID 106 (F): N 124.060 124.060 123.590 0.470 RESID 106 (F): HA 4.061 4.061 4.091 -0.030 RESID 106 (F): C 175.880 175.880 176.297 -0.417 RESID 106 (F): CA 62.120 62.120 61.797 0.323 RESID 106 (F): CB 39.670 39.670 39.290 0.380 RESID 106 (F): H 8.666 8.666 9.055 -0.389 RESID 107 (E): N 117.290 117.290 117.145 0.145 RESID 107 (E): HA 3.886 3.886 3.579 0.307 RESID 107 (E): C 178.050 178.050 178.834 -0.784 RESID 107 (E): CA 59.360 59.360 58.919 0.442 RESID 107 (E): CB 29.330 29.330 29.098 0.232 RESID 107 (E): H 8.932 8.932 8.563 0.369 RESID 108 (R): N 117.240 117.240 119.487 -2.247 RESID 108 (R): HA 4.308 4.308 4.225 0.083 RESID 108 (R): C 177.930 177.930 178.120 -0.190 RESID 108 (R): CA 57.120 57.120 58.034 -0.914 RESID 108 (R): CB 31.110 31.110 30.066 1.044 RESID 108 (R): H 7.533 7.533 8.130 -0.597 RESID 109 (D): N 120.040 120.040 121.868 -1.828 RESID 109 (D): HA 4.600 4.600 4.603 -0.003 RESID 109 (D): C 177.980 177.980 178.765 -0.785 RESID 109 (D): CA 56.810 56.810 57.445 -0.635 RESID 109 (D): CB 41.500 41.500 40.549 0.951 RESID 109 (D): H 8.295 8.295 8.079 0.216 RESID 110 (I): N 118.710 118.710 119.606 -0.896 RESID 110 (I): HA 3.794 3.794 3.679 0.115 RESID 110 (I): C 176.740 176.740 176.877 -0.137 RESID 110 (I): CA 61.850 61.850 64.039 -2.189 RESID 110 (I): CB 37.030 37.030 37.843 -0.812 RESID 110 (I): H 8.081 8.081 8.354 -0.273 RESID 111 (E): N 121.140 121.140 120.871 0.269 RESID 111 (E): HA 3.962 3.962 3.957 0.005 RESID 111 (E): C 177.400 177.400 178.416 -1.016 RESID 111 (E): CA 59.600 59.600 59.421 0.179 RESID 111 (E): CB 29.300 29.300 29.095 0.205 RESID 111 (E): H 7.558 7.558 7.652 -0.094 RESID 112 (C): N 117.380 117.380 119.228 -1.848 RESID 112 (C): HA 4.103 4.103 4.252 -0.149 RESID 112 (C): C 176.570 176.570 177.379 -0.809 RESID 112 (C): CA 59.290 59.290 62.255 -2.965 RESID 112 (C): CB 41.910 41.910 26.311 15.599 RESID 112 (C): H 7.739 7.739 7.870 -0.131 RESID 113 (I): N 118.520 118.520 121.321 -2.801 RESID 113 (I): HA 3.833 3.833 3.710 0.123 RESID 113 (I): C 177.220 177.220 178.170 -0.950 RESID 113 (I): CA 63.410 63.410 63.743 -0.333 RESID 113 (I): CB 37.430 37.430 36.591 0.839 RESID 113 (I): H 7.682 7.682 8.316 -0.634 RESID 114 (V): N 120.390 120.390 120.012 0.378 RESID 114 (V): HA 3.468 3.468 3.600 -0.132 RESID 114 (V): C 177.970 177.970 177.707 0.263 RESID 114 (V): CA 67.960 67.960 67.154 0.806 RESID 114 (V): CB 31.730 31.730 31.319 0.411 RESID 114 (V): H 7.765 7.765 8.260 -0.495 RESID 115 (K): N 118.840 118.840 120.654 -1.814 RESID 115 (K): HA 4.129 4.129 3.975 0.154 RESID 115 (K): C 178.870 178.870 178.457 0.413 RESID 115 (K): CA 59.300 59.300 59.808 -0.508 RESID 115 (K): CB 31.910 31.910 32.322 -0.412 RESID 115 (K): H 8.314 8.314 8.283 0.031 RESID 116 (A): N 121.000 121.000 122.114 -1.114 RESID 116 (A): HA 4.226 4.226 4.121 0.105 RESID 116 (A): C 181.600 181.600 179.856 1.744 RESID 116 (A): CA 55.320 55.320 55.007 0.313 RESID 116 (A): CB 18.650 18.650 18.191 0.459 RESID 116 (A): H 7.427 7.427 7.740 -0.313 RESID 117 (I): N 120.090 120.090 118.992 1.098 RESID 117 (I): HA 3.313 3.313 3.476 -0.163 RESID 117 (I): C 177.630 177.630 177.825 -0.195 RESID 117 (I): CA 66.510 66.510 65.809 0.701 RESID 117 (I): CB 37.860 37.860 37.599 0.261 RESID 117 (I): H 8.121 8.121 8.083 0.038 RESID 118 (E): N 119.300 119.300 119.026 0.274 RESID 118 (E): HA 3.886 3.886 4.072 -0.186 RESID 118 (E): C 179.850 179.850 179.252 0.598 RESID 118 (E): CA 60.760 60.760 59.712 1.048 RESID 118 (E): CB 29.650 29.650 29.150 0.500 RESID 118 (E): H 8.657 8.657 8.500 0.157 RESID 119 (E): N 119.080 119.080 119.853 -0.773 RESID 119 (E): HA 4.068 4.068 4.155 -0.087 RESID 119 (E): C 178.670 178.670 178.818 -0.148 RESID 119 (E): CA 59.390 59.390 59.170 0.219 RESID 119 (E): CB 29.720 29.720 29.919 -0.199 RESID 119 (E): H 8.596 8.596 8.225 0.371 RESID 120 (C): N 117.950 117.950 120.128 -2.178 RESID 120 (C): HA 4.442 4.442 4.410 0.032 RESID 120 (C): C 177.280 177.280 177.395 -0.115 RESID 120 (C): CA 58.480 58.480 62.809 -4.329 RESID 120 (C): CB 39.420 39.420 26.269 13.151 RESID 120 (C): H 7.686 7.686 8.206 -0.520 RESID 121 (L): N 118.000 118.000 119.335 -1.335 RESID 121 (L): HA 4.021 4.021 4.323 -0.302 RESID 121 (L): C 179.010 179.010 178.598 0.412 RESID 121 (L): CA 57.670 57.670 57.097 0.573 RESID 121 (L): CB 41.380 41.380 41.511 -0.131 RESID 121 (L): H 8.194 8.194 8.410 -0.216 RESID 122 (A): N 119.940 119.940 121.675 -1.735 RESID 122 (A): HA 4.226 4.226 4.226 -0.000 RESID 122 (A): C 179.040 179.040 179.230 -0.190 RESID 122 (A): CA 54.160 54.160 54.399 -0.239 RESID 122 (A): CB 18.880 18.880 18.564 0.317 RESID 122 (A): H 7.974 7.974 7.685 0.289 RESID 123 (K): N 117.940 117.940 117.643 0.297 RESID 123 (K): HA 4.191 4.191 4.145 0.046 RESID 123 (K): C 177.770 177.770 177.544 0.226 RESID 123 (K): CA 57.710 57.710 57.300 0.410 RESID 123 (K): CB 32.570 32.570 33.066 -0.496 RESID 123 (K): H 7.774 7.774 7.991 -0.217 RESID 124 (G): N 107.510 107.510 107.607 -0.097 RESID 124 (G): C 174.290 174.290 175.021 -0.731 RESID 124 (G): CA 46.060 46.060 45.623 0.437 RESID 124 (G): H 8.084 8.084 8.341 -0.257 RESID 125 (E): N 120.170 120.170 123.390 -3.220 RESID 125 (E): HA 4.318 4.318 3.793 0.525 RESID 125 (E): C 176.940 176.940 174.758 2.182 RESID 125 (E): CA 56.780 56.780 55.901 0.879 RESID 125 (E): CB 30.760 30.760 26.724 4.036 RESID 125 (E): H 7.997 7.997 8.538 -0.541 RESID 126 (L): N 122.210 122.210 120.380 1.830 RESID 126 (L): HA 4.310 4.310 4.387 -0.077 RESID 126 (L): C 177.320 177.320 174.919 2.401 RESID 126 (L): CA 55.940 55.940 54.716 1.224 RESID 126 (L): CB 42.540 42.540 43.302 -0.762 RESID 126 (L): H 8.218 8.218 7.932 0.286 RESID 127 (N): N 119.250 119.250 121.039 -1.789 RESID 127 (N): HA 4.694 4.694 4.731 -0.037 RESID 127 (N): C 175.720 175.720 173.500 2.220 RESID 127 (N): CA 53.930 53.930 53.684 0.246 RESID 127 (N): CB 38.970 38.970 40.260 -1.290 RESID 127 (N): H 8.445 8.445 8.559 -0.114 RESID 128 (S): N 116.060 116.060 119.830 -3.770 RESID 128 (S): HA 4.373 4.373 4.850 -0.477 RESID 128 (S): C 174.830 174.830 174.145 0.685 RESID 128 (S): CA 59.120 59.120 58.891 0.229 RESID 128 (S): CB 63.830 63.830 63.526 0.304 RESID 128 (S): H 8.182 8.182 8.559 -0.377 RESID 129 (K): N 122.520 122.520 127.167 -4.647 RESID 129 (K): HA 4.358 4.358 4.467 -0.109 RESID 129 (K): C 176.750 176.750 174.999 1.751 RESID 129 (K): CA 56.710 56.710 56.255 0.455 RESID 129 (K): CB 32.760 32.760 32.567 0.193 RESID 129 (K): H 8.154 8.154 9.180 -1.026 RESID 130 (L): N 122.340 122.340 122.173 0.167 RESID 130 (L): HA 4.328 4.328 4.118 0.210 RESID 130 (L): C 177.430 177.430 175.558 1.872 RESID 130 (L): CA 57.430 57.430 55.887 1.543 RESID 130 (L): CB 42.380 42.380 41.971 0.409 RESID 130 (L): H 8.070 8.070 8.584 -0.514 RESID 131 (E): N 121.450 121.450 126.168 -4.718 RESID 131 (E): HA 4.295 4.295 4.492 -0.197 RESID 131 (E): C 176.920 176.920 175.851 1.069 RESID 131 (E): CA 56.690 56.690 56.221 0.469 RESID 131 (E): CB 30.380 30.380 30.001 0.379 RESID 131 (E): H 8.250 8.250 8.483 -0.233 RESID 132 (G): N 109.900 109.900 112.646 -2.746 RESID 132 (G): C 173.770 173.770 173.267 0.503 RESID 132 (G): CA 45.290 45.290 45.717 -0.427 RESID 132 (G): H 8.334 8.334 8.403 -0.069 RESID 133 (K): N 121.920 121.920 121.504 0.416 RESID 133 (K): HA 4.664 4.664 4.648 0.016 RESID 133 (K): CA 54.150 54.150 54.576 -0.426 RESID 133 (K): CB 32.710 32.710 34.609 -1.899 RESID 133 (K): H 8.037 8.037 8.801 -0.764 RESID 134 (P): HA 4.451 4.451 4.626 -0.175 RESID 134 (P): C 176.670 176.670 175.937 0.733 RESID 134 (P): CA 62.940 62.940 62.967 -0.027 RESID 134 (P): CB 31.890 31.890 32.006 -0.116 RESID 135 (I): N 122.710 122.710 126.019 -3.309 RESID 135 (I): HA 4.428 4.428 4.466 -0.038 RESID 135 (I): CA 58.770 58.770 57.503 1.267 RESID 135 (I): CB 38.640 38.640 39.202 -0.562 RESID 135 (I): H 8.227 8.227 8.326 -0.099 RESID 136 (P): HA 4.372 4.372 4.578 -0.206 RESID 136 (P): C 176.330 176.330 175.402 0.928 RESID 136 (P): CA 63.250 63.250 62.280 0.970 RESID 136 (P): CB 32.010 32.010 32.538 -0.528 RESID 137 (N): HA 4.941 4.941 4.991 -0.050 RESID 137 (N): CA 51.270 51.270 51.305 -0.035 RESID 137 (N): CB 38.670 38.670 38.448 0.222 RESID 137 (N): H 8.383 8.383 8.350 0.033 RESID 138 (P): HA 4.404 4.404 4.386 0.018 RESID 138 (P): C 177.210 177.210 175.817 1.393 RESID 138 (P): CA 63.310 63.310 63.661 -0.351 RESID 138 (P): CB 32.100 32.100 32.194 -0.094 RESID 139 (L): N 119.860 119.860 120.636 -0.776 RESID 139 (L): HA 4.301 4.301 4.566 -0.265 RESID 139 (L): C 177.640 177.640 175.439 2.201 RESID 139 (L): CA 55.610 55.610 54.320 1.290 RESID 139 (L): CB 41.540 41.540 43.075 -1.535 RESID 139 (L): H 8.096 8.096 7.517 0.579 RESID 140 (L): N 121.040 121.040 128.838 -7.798 RESID 140 (L): HA 4.315 4.315 4.500 -0.185 RESID 140 (L): C 177.840 177.840 176.648 1.192 RESID 140 (L): CA 55.370 55.370 54.282 1.088 RESID 140 (L): CB 42.390 42.390 41.646 0.744 RESID 140 (L): H 7.749 7.749 8.636 -0.887 RESID 141 (G): N 108.960 108.960 112.037 -3.077 RESID 141 (G): C 174.380 174.380 172.702 1.678 RESID 141 (G): CA 45.650 45.650 44.672 0.978 RESID 141 (G): H 8.231 8.231 8.088 0.143 RESID 142 (L): N 121.470 121.470 116.129 5.341 RESID 142 (L): HA 4.336 4.336 4.878 -0.542 RESID 142 (L): C 177.390 177.390 174.956 2.434 RESID 142 (L): CA 55.630 55.630 53.859 1.771 RESID 142 (L): CB 42.600 42.600 44.269 -1.669 RESID 142 (L): H 8.004 8.004 8.164 -0.160 RESID 143 (D): N 120.770 120.770 119.238 1.532 RESID 143 (D): HA 4.673 4.673 4.826 -0.153 RESID 143 (D): C 176.870 176.870 175.085 1.785 RESID 143 (D): CA 54.400 54.400 53.285 1.115 RESID 143 (D): CB 41.170 41.170 42.282 -1.113 RESID 143 (D): H 8.380 8.380 8.396 -0.016 RESID 144 (S): N 116.820 116.820 114.571 2.249 RESID 144 (S): HA 4.413 4.413 4.711 -0.298 RESID 144 (S): C 175.300 175.300 173.091 2.209 RESID 144 (S): CA 59.190 59.190 58.130 1.060 RESID 144 (S): CB 63.770 63.770 64.024 -0.254 RESID 144 (S): H 8.298 8.298 8.398 -0.100 RESID 145 (T): N 114.870 114.870 118.752 -3.882 RESID 145 (T): HA 4.419 4.419 4.616 -0.197 RESID 145 (T): C 175.070 175.070 173.741 1.329 RESID 145 (T): CA 62.880 62.880 61.870 1.010 RESID 145 (T): CB 69.710 69.710 70.980 -1.270 RESID 145 (T): H 8.208 8.208 8.560 -0.352 RESID 146 (R): N 122.450 122.450 126.355 -3.905 RESID 146 (R): HA 4.382 4.382 4.407 -0.025 RESID 146 (R): C 176.570 176.570 176.043 0.527 RESID 146 (R): CA 56.350 56.350 55.870 0.480 RESID 146 (R): CB 30.620 30.620 30.127 0.494 RESID 146 (R): H 8.122 8.122 8.533 -0.411 RESID 147 (T): N 113.830 113.830 118.063 -4.233 RESID 147 (T): HA 4.400 4.400 4.154 0.246 RESID 147 (T): C 175.200 175.200 174.711 0.489 RESID 147 (T): CA 62.110 62.110 63.083 -0.973 RESID 147 (T): CB 69.950 69.950 68.002 1.948 RESID 147 (T): H 8.039 8.039 8.462 -0.423 N HA C CA CB H RESID 3 (Y): -3.926 0.358 0.283 0.230 1.319 -0.533 RESID 4 (D): -2.488 0.342 0.051 -1.170 1.983 0.001 RESID 5 (V): -4.219 0.527 -0.290 -0.556 -0.414 -0.141 RESID 6 (V): -0.938 -0.035 -0.059 0.306 1.491 0.123 RESID 7 (I): -1.887 0.111 1.467 1.345 -0.001 0.168 RESID 8 (I): -3.695 0.105 ----- 0.658 1.942 0.324 RESID 9 (P): ----- 0.065 -1.673 -0.856 -0.707 ----- RESID 10 (E): -0.872 0.106 -0.182 0.918 -1.027 -0.059 RESID 11 (S): 0.417 -0.064 0.183 0.643 0.846 0.043 RESID 12 (F): -2.295 0.217 1.477 1.802 2.974 -0.223 RESID 13 (H): -2.895 -0.251 -0.125 0.282 -0.628 0.053 RESID 14 (R): -2.172 -0.015 0.196 0.650 -0.255 -0.371 RESID 15 (F): -1.368 0.095 -1.212 -1.450 0.724 0.045 RESID 16 (D): -3.872 -0.294 0.623 1.779 -1.713 0.291 RESID 17 (K): 0.276 0.034 -0.481 -1.274 -0.458 -0.406 RESID 18 (H): 7.309 -0.124 -0.456 0.339 -1.262 0.005 RESID 19 (N): 1.384 -0.279 0.391 1.480 -1.626 0.230 RESID 20 (M): 5.726 0.490 2.726 -0.675 2.828 -0.049 RESID 21 (E): 0.717 -0.150 2.625 1.394 -2.844 0.387 RESID 22 (H): -7.602 -0.850 1.245 0.834 -0.743 -0.542 RESID 23 (I): -4.229 -0.227 0.267 1.880 1.191 -0.274 RESID 24 (C): -2.502 0.164 ----- -3.340 13.208 -0.595 RESID 25 (P): ----- 0.297 ----- ----- ----- ----- RESID 26 (P): ----- 0.162 -0.082 0.618 -0.573 ----- RESID 27 (M): -4.417 0.105 -0.467 -1.155 0.893 0.038 RESID 28 (V): -3.679 0.310 1.210 -1.219 1.925 -0.291 RESID 29 (I): 1.443 -0.101 2.130 1.755 -1.121 0.255 RESID 30 (G): -2.271 ----- 1.512 1.723 ----- -0.277 RESID 31 (D): 0.412 -0.555 0.643 1.746 -2.147 1.308 RESID 32 (R): -3.646 0.171 1.052 -1.258 3.096 1.602 RESID 33 (S): -3.592 -0.006 -1.148 0.400 -0.337 -0.499 RESID 34 (Y): -0.634 -0.204 -0.596 -0.254 0.004 0.207 RESID 35 (D): -3.312 -0.311 1.303 -0.294 -0.653 0.013 RESID 36 (I): 0.312 -0.022 0.665 -1.035 -1.280 -0.190 RESID 37 (A): -0.809 -0.271 0.059 0.271 -0.297 0.230 RESID 38 (M): -1.424 0.164 0.455 -0.616 -1.453 0.089 RESID 39 (E): -1.102 0.105 1.933 0.346 -0.024 -0.023 RESID 40 (I): 1.760 -0.383 0.370 1.210 -1.161 0.099 RESID 41 (V): -0.109 -0.162 1.232 0.188 0.049 0.653 RESID 42 (N): 1.443 0.142 0.406 -0.451 -0.578 -0.089 RESID 43 (G): 3.800 ----- -0.553 0.291 ----- 0.375 RESID 44 (V): 0.601 -0.093 -0.576 0.180 -0.164 0.746 RESID 45 (D): -0.838 -0.029 -2.188 0.292 1.946 -0.758 RESID 46 (R): -2.580 -0.158 0.704 0.440 -0.216 -0.200 RESID 47 (V): -1.777 0.081 1.151 0.231 0.638 0.574 RESID 48 (I): 0.902 0.014 0.074 0.553 -0.824 0.239 RESID 49 (K): -1.290 -0.062 -0.262 0.989 0.816 -0.201 RESID 50 (A): -3.407 -0.059 1.212 -0.380 0.081 0.042 RESID 51 (S): -0.936 -0.027 -0.980 0.077 0.355 -0.413 RESID 52 (F): -1.593 0.126 -0.042 0.257 0.622 0.164 RESID 53 (N): -2.329 -0.440 1.232 1.933 -2.177 -0.636 RESID 54 (A): -2.903 0.064 0.713 1.568 1.781 0.214 RESID 55 (S): 0.713 -0.058 -0.042 -0.080 -0.126 -0.163 RESID 56 (V): -6.380 0.591 -1.726 -0.608 2.991 0.063 RESID 57 (E): -3.709 -0.133 -0.751 -0.110 2.104 -0.778 RESID 58 (E): 0.321 0.238 -0.062 0.195 -0.520 -0.028 RESID 59 (L): 3.511 -0.015 0.025 0.473 -1.487 -0.702 RESID 60 (E): -0.098 -0.226 1.423 1.963 -0.718 -0.238 RESID 61 (G): 6.596 ----- 0.321 0.199 ----- 0.327 RESID 62 (E): 2.546 0.314 -0.059 -0.810 0.925 1.019 RESID 63 (D): 1.406 -0.036 0.760 -0.054 0.349 -0.230 RESID 64 (C): -2.670 -0.105 -1.765 -1.311 14.260 -0.266 RESID 65 (D): -0.315 0.340 0.218 -0.090 -2.185 -0.020 RESID 66 (V): 2.839 0.014 0.215 0.832 -1.360 0.668 RESID 67 (L): -0.179 0.012 0.729 -0.426 0.286 -1.020 RESID 68 (Y): -0.944 0.299 0.133 -1.162 -4.292 0.598 RESID 69 (R): 2.785 -0.466 -1.069 0.144 0.706 0.095 RESID 70 (K): 1.264 -0.341 0.907 0.314 0.870 -0.428 RESID 71 (Y): 3.869 0.130 -0.413 0.096 0.906 0.465 RESID 72 (T): -3.150 0.090 0.457 0.341 0.203 -0.478 RESID 73 (L): -2.509 -0.304 0.323 1.195 1.323 -0.506 RESID 74 (E): -1.926 -0.099 -0.012 0.037 0.164 -0.446 RESID 75 (K): -3.882 -0.137 -0.877 2.561 3.242 -0.167 RESID 76 (E): 0.767 -0.089 -0.121 0.144 -0.433 0.632 RESID 77 (G): -1.040 ----- -0.026 0.478 ----- 0.320 RESID 78 (K): -3.106 0.163 -0.281 -0.394 1.079 0.391 RESID 79 (K): -3.359 0.499 0.668 0.253 0.830 0.345 RESID 80 (G): -1.430 ----- -1.226 -0.048 ----- -0.166 RESID 81 (I): 1.817 0.054 0.899 -1.078 -0.279 -0.449 RESID 82 (V): -3.982 0.206 -0.654 -0.282 2.486 -0.070 RESID 83 (H): 1.158 -0.129 0.489 0.653 2.082 -0.451 RESID 84 (V): -1.972 0.668 0.263 0.300 1.919 0.566 RESID 85 (K): -0.929 0.132 -0.007 0.706 0.633 0.386 RESID 86 (L): -1.711 0.245 -1.139 0.532 1.795 -0.613 RESID 87 (R): 4.690 0.754 0.328 1.547 2.372 0.297 RESID 88 (K): -0.512 -0.177 -0.520 1.627 2.273 0.377 RESID 89 (I): -8.222 0.319 1.604 -1.009 -0.853 -0.853 RESID 90 (T): -5.528 0.203 ----- -1.559 1.936 -0.709 RESID 91 (E): ----- -0.098 -0.206 1.121 -0.537 ----- RESID 92 (N): -1.238 -0.016 -0.847 -0.226 -0.117 -0.431 RESID 93 (C): 0.072 0.064 ----- -3.320 12.949 -0.251 RESID 94 (P): ----- 0.066 ----- ----- ----- ----- RESID 95 (P): ----- -0.097 1.429 0.092 0.041 ----- RESID 96 (V): 1.736 -0.190 0.004 0.736 0.062 0.043 RESID 97 (D): 3.190 0.007 -0.069 0.529 -0.416 0.026 RESID 98 (G): -2.228 ----- 0.223 0.153 ----- -0.348 RESID 99 (N): -0.226 0.491 -0.269 -0.390 -0.126 0.092 RESID 100 (R): -2.891 0.471 1.184 0.101 1.792 0.027 RESID 101 (C): -4.024 0.332 ----- -3.066 ----- 0.136 RESID 102 (S): ----- 0.101 0.957 -0.734 1.453 ----- RESID 103 (V): -2.948 -0.610 -0.209 1.508 ----- -0.048 RESID 104 (L): -1.261 -0.480 1.745 0.473 -1.724 -0.981 RESID 105 (E): 3.674 -0.123 -0.767 0.606 -1.681 0.467 RESID 106 (F): 0.470 -0.030 -0.417 0.323 0.380 -0.389 RESID 107 (E): 0.145 0.307 -0.784 0.442 0.232 0.369 RESID 108 (R): -2.247 0.083 -0.190 -0.914 1.044 -0.597 RESID 109 (D): -1.828 -0.003 -0.785 -0.635 0.951 0.216 RESID 110 (I): -0.896 0.115 -0.137 -2.189 -0.812 -0.273 RESID 111 (E): 0.269 0.005 -1.016 0.179 0.205 -0.094 RESID 112 (C): -1.848 -0.149 -0.809 -2.965 15.599 -0.131 RESID 113 (I): -2.801 0.123 -0.950 -0.333 0.839 -0.634 RESID 114 (V): 0.378 -0.132 0.263 0.806 0.411 -0.495 RESID 115 (K): -1.814 0.154 0.413 -0.508 -0.412 0.031 RESID 116 (A): -1.114 0.105 1.744 0.313 0.459 -0.313 RESID 117 (I): 1.098 -0.163 -0.195 0.701 0.261 0.038 RESID 118 (E): 0.274 -0.186 0.598 1.048 0.500 0.157 RESID 119 (E): -0.773 -0.087 -0.148 0.219 -0.199 0.371 RESID 120 (C): -2.178 0.032 -0.115 -4.329 13.151 -0.520 RESID 121 (L): -1.335 -0.302 0.412 0.573 -0.131 -0.216 RESID 122 (A): -1.735 -0.000 -0.190 -0.239 0.317 0.289 RESID 123 (K): 0.297 0.046 0.226 0.410 -0.496 -0.217 RESID 124 (G): -0.097 ----- -0.731 0.437 ----- -0.257 RESID 125 (E): -3.220 0.525 2.182 0.879 4.036 -0.541 RESID 126 (L): 1.830 -0.077 2.401 1.224 -0.762 0.286 RESID 127 (N): -1.789 -0.037 2.220 0.246 -1.290 -0.114 RESID 128 (S): -3.770 -0.477 0.685 0.229 0.304 -0.377 RESID 129 (K): -4.647 -0.109 1.751 0.455 0.193 -1.026 RESID 130 (L): 0.167 0.210 1.872 1.543 0.409 -0.514 RESID 131 (E): -4.718 -0.197 1.069 0.469 0.379 -0.233 RESID 132 (G): -2.746 ----- 0.503 -0.427 ----- -0.069 RESID 133 (K): 0.416 0.016 ----- -0.426 -1.899 -0.764 RESID 134 (P): ----- -0.175 0.733 -0.027 -0.116 ----- RESID 135 (I): -3.309 -0.038 ----- 1.267 -0.562 -0.099 RESID 136 (P): ----- -0.206 0.928 0.970 -0.528 ----- RESID 137 (N): ----- -0.050 ----- -0.035 0.222 0.033 RESID 138 (P): ----- 0.018 1.393 -0.351 -0.094 ----- RESID 139 (L): -0.776 -0.265 2.201 1.290 -1.535 0.579 RESID 140 (L): -7.798 -0.185 1.192 1.088 0.744 -0.887 RESID 141 (G): -3.077 ----- 1.678 0.978 ----- 0.143 RESID 142 (L): 5.341 -0.542 2.434 1.771 -1.669 -0.160 RESID 143 (D): 1.532 -0.153 1.785 1.115 -1.113 -0.016 RESID 144 (S): 2.249 -0.298 2.209 1.060 -0.254 -0.100 RESID 145 (T): -3.882 -0.197 1.329 1.010 -1.270 -0.352 RESID 146 (R): -3.905 -0.025 0.527 0.480 0.494 -0.411 RESID 147 (T): -4.233 0.246 0.489 -0.973 1.948 -0.423 DATA CS_STAT_INFO N RMS: 2.897 ppm Count: 135 Average Difference: 1.043 +/- 2.713 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 155 Average Difference: 0.008 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 1.050 ppm Count: 136 Average Difference: -0.338 +/- 0.998 ppm DATA CS_STAT_INFO CA RMS: 1.109 ppm Count: 144 Average Difference: -0.156 +/- 1.102 ppm DATA CS_STAT_INFO CB RMS: 3.002 ppm Count: 133 Average Difference: -0.674 +/- 2.936 ppm DATA CS_STAT_INFO HN RMS: 0.441 ppm Count: 136 Average Difference: 0.068 +/- 0.438 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (K): N 124.740 124.740 119.326 5.414 RESID 2 (K): HA 4.810 4.810 4.997 -0.187 RESID 2 (K): C 173.640 173.640 175.458 -1.818 RESID 2 (K): CA 53.960 53.960 55.450 -1.490 RESID 2 (K): CB 34.850 34.850 35.434 -0.584 RESID 2 (K): H 8.620 8.620 8.590 0.030 RESID 3 (Y): N 114.840 114.840 119.488 -4.648 RESID 3 (Y): HA 5.252 5.252 4.970 0.282 RESID 3 (Y): C 174.920 174.920 174.498 0.422 RESID 3 (Y): CA 57.360 57.360 57.057 0.303 RESID 3 (Y): CB 43.170 43.170 41.778 1.392 RESID 3 (Y): H 8.927 8.927 9.459 -0.532 RESID 4 (D): N 119.790 119.790 122.425 -2.635 RESID 4 (D): HA 5.479 5.479 4.880 0.599 RESID 4 (D): C 175.780 175.780 175.259 0.521 RESID 4 (D): CA 52.900 52.900 52.909 -0.009 RESID 4 (D): CB 43.970 43.970 42.156 1.814 RESID 4 (D): H 9.170 9.170 9.218 -0.048 RESID 5 (V): N 122.030 122.030 127.902 -5.872 RESID 5 (V): HA 4.722 4.722 4.435 0.287 RESID 5 (V): C 174.520 174.520 174.945 -0.425 RESID 5 (V): CA 62.100 62.100 62.454 -0.354 RESID 5 (V): CB 31.720 31.720 32.313 -0.593 RESID 5 (V): H 8.733 8.733 8.693 0.040 RESID 6 (V): N 128.380 128.380 128.802 -0.422 RESID 6 (V): HA 4.646 4.646 4.857 -0.211 RESID 6 (V): C 174.330 174.330 174.313 0.017 RESID 6 (V): CA 61.750 61.750 60.765 0.985 RESID 6 (V): CB 34.060 34.060 32.566 1.494 RESID 6 (V): H 9.338 9.338 9.046 0.292 RESID 7 (I): N 127.540 127.540 129.414 -1.874 RESID 7 (I): HA 5.160 5.160 5.172 -0.012 RESID 7 (I): C 175.260 175.260 173.794 1.466 RESID 7 (I): CA 60.210 60.210 58.636 1.574 RESID 7 (I): CB 40.100 40.100 40.994 -0.894 RESID 7 (I): H 9.295 9.295 9.173 0.122 RESID 8 (I): N 126.500 126.500 129.080 -2.580 RESID 8 (I): HA 4.762 4.762 4.666 0.096 RESID 8 (I): CA 58.790 58.790 57.918 0.872 RESID 8 (I): CB 41.100 41.100 39.096 2.004 RESID 8 (I): H 9.573 9.573 9.202 0.371 RESID 9 (P): HA 5.325 5.325 5.057 0.268 RESID 9 (P): C 174.390 174.390 175.803 -1.413 RESID 9 (P): CA 61.070 61.070 61.657 -0.588 RESID 9 (P): CB 31.600 31.600 31.508 0.092 RESID 10 (E): N 120.480 120.480 122.253 -1.773 RESID 10 (E): HA 4.773 4.773 4.730 0.043 RESID 10 (E): C 174.950 174.950 175.643 -0.693 RESID 10 (E): CA 55.600 55.600 54.465 1.135 RESID 10 (E): CB 33.980 33.980 33.283 0.697 RESID 10 (E): H 9.218 9.218 9.103 0.115 RESID 11 (S): N 117.470 117.470 120.273 -2.803 RESID 11 (S): HA 4.686 4.686 4.435 0.251 RESID 11 (S): C 174.460 174.460 174.694 -0.234 RESID 11 (S): CA 57.490 57.490 58.190 -0.700 RESID 11 (S): CB 64.820 64.820 63.829 0.991 RESID 11 (S): H 8.595 8.595 8.207 0.388 RESID 12 (F): N 122.760 122.760 125.834 -3.074 RESID 12 (F): HA 4.671 4.671 4.390 0.281 RESID 12 (F): C 175.440 175.440 174.368 1.072 RESID 12 (F): CA 58.580 58.580 57.751 0.829 RESID 12 (F): CB 39.940 39.940 38.573 1.367 RESID 12 (F): H 8.298 8.298 8.324 -0.026 RESID 13 (H): N 120.600 120.600 124.107 -3.507 RESID 13 (H): HA 4.615 4.615 4.800 -0.185 RESID 13 (H): C 174.530 174.530 174.552 -0.022 RESID 13 (H): CA 55.610 55.610 55.394 0.216 RESID 13 (H): CB 31.000 31.000 32.531 -1.531 RESID 13 (H): H 8.243 8.243 8.257 -0.014 RESID 14 (R): N 122.290 122.290 126.017 -3.727 RESID 14 (R): HA 4.219 4.219 4.421 -0.202 RESID 14 (R): C 176.070 176.070 175.730 0.340 RESID 14 (R): CA 56.580 56.580 56.070 0.510 RESID 14 (R): CB 30.790 30.790 30.700 0.090 RESID 14 (R): H 8.320 8.320 8.658 -0.338 RESID 15 (F): N 120.220 120.220 125.390 -5.170 RESID 15 (F): HA 4.696 4.696 4.735 -0.039 RESID 15 (F): C 175.550 175.550 176.211 -0.661 RESID 15 (F): CA 57.630 57.630 57.938 -0.308 RESID 15 (F): CB 39.920 39.920 38.608 1.312 RESID 15 (F): H 8.409 8.409 8.801 -0.392 RESID 16 (D): N 121.370 121.370 125.275 -3.905 RESID 16 (D): HA 4.551 4.551 4.794 -0.243 RESID 16 (D): C 176.590 176.590 176.641 -0.051 RESID 16 (D): CA 54.180 54.180 54.285 -0.105 RESID 16 (D): CB 41.410 41.410 42.950 -1.540 RESID 16 (D): H 8.397 8.397 8.156 0.241 RESID 17 (K): N 119.880 119.880 120.608 -0.728 RESID 17 (K): HA 4.167 4.167 4.199 -0.032 RESID 17 (K): C 176.550 176.550 177.340 -0.790 RESID 17 (K): CA 57.110 57.110 58.683 -1.573 RESID 17 (K): CB 32.420 32.420 32.850 -0.430 RESID 17 (K): H 8.188 8.188 8.658 -0.470 RESID 18 (H): N 118.390 118.390 114.524 3.866 RESID 18 (H): HA 4.650 4.650 4.689 -0.039 RESID 18 (H): C 175.020 175.020 175.144 -0.124 RESID 18 (H): CA 56.260 56.260 56.306 -0.046 RESID 18 (H): CB 30.010 30.010 31.771 -1.761 RESID 18 (H): H 8.339 8.339 8.394 -0.055 RESID 19 (N): N 118.700 118.700 117.640 1.060 RESID 19 (N): HA 4.672 4.672 4.774 -0.102 RESID 19 (N): C 175.170 175.170 173.833 1.337 RESID 19 (N): CA 53.800 53.800 53.318 0.482 RESID 19 (N): CB 38.730 38.730 40.435 -1.705 RESID 19 (N): H 8.287 8.287 8.305 -0.018 RESID 20 (M): N 120.140 120.140 114.551 5.589 RESID 20 (M): HA 4.475 4.475 4.092 0.383 RESID 20 (M): C 176.470 176.470 173.694 2.776 RESID 20 (M): CA 55.640 55.640 55.996 -0.356 RESID 20 (M): CB 33.500 33.500 31.038 2.462 RESID 20 (M): H 8.495 8.495 9.320 -0.825 RESID 21 (E): N 120.920 120.920 120.274 0.646 RESID 21 (E): HA 4.201 4.201 4.232 -0.031 RESID 21 (E): C 176.380 176.380 173.516 2.864 RESID 21 (E): CA 57.330 57.330 56.274 1.056 RESID 21 (E): CB 30.080 30.080 32.832 -2.752 RESID 21 (E): H 8.450 8.450 7.886 0.564 RESID 22 (H): N 119.650 119.650 125.058 -5.408 RESID 22 (H): HA 4.687 4.687 4.603 0.084 RESID 22 (H): C 174.470 174.470 172.564 1.906 RESID 22 (H): CA 55.980 55.980 56.191 -0.212 RESID 22 (H): CB 30.530 30.530 30.241 0.289 RESID 22 (H): H 8.334 8.334 8.643 -0.309 RESID 23 (I): N 121.910 121.910 123.074 -1.164 RESID 23 (I): HA 4.151 4.151 4.237 -0.086 RESID 23 (I): C 175.870 175.870 175.166 0.704 RESID 23 (I): CA 61.170 61.170 58.856 2.314 RESID 23 (I): CB 38.850 38.850 39.246 -0.396 RESID 23 (I): H 7.782 7.782 8.487 -0.705 RESID 24 (C): N 124.920 124.920 126.876 -1.956 RESID 24 (C): HA 4.794 4.794 4.673 0.121 RESID 24 (C): CA 53.130 53.130 56.121 -2.991 RESID 24 (C): CB 42.470 42.470 28.711 13.759 RESID 24 (C): H 8.697 8.697 8.529 0.168 RESID 25 (P): HA 4.730 4.730 4.458 0.272 RESID 26 (P): HA 4.754 4.754 4.452 0.302 RESID 26 (P): C 175.820 175.820 175.942 -0.122 RESID 26 (P): CA 62.580 62.580 62.645 -0.065 RESID 26 (P): CB 32.590 32.590 33.119 -0.529 RESID 27 (M): N 120.580 120.580 121.810 -1.230 RESID 27 (M): HA 5.180 5.180 5.130 0.050 RESID 27 (M): C 174.810 174.810 175.361 -0.551 RESID 27 (M): CA 53.270 53.270 55.180 -1.910 RESID 27 (M): CB 34.580 34.580 35.618 -1.038 RESID 27 (M): H 9.055 9.055 8.973 0.082 RESID 28 (V): N 122.030 122.030 123.364 -1.334 RESID 28 (V): HA 5.093 5.093 4.970 0.123 RESID 28 (V): C 175.710 175.710 174.779 0.931 RESID 28 (V): CA 60.650 60.650 61.267 -0.617 RESID 28 (V): CB 35.470 35.470 34.134 1.336 RESID 28 (V): H 8.575 8.575 8.759 -0.184 RESID 29 (I): N 129.440 129.440 127.216 2.224 RESID 29 (I): HA 4.366 4.366 4.508 -0.142 RESID 29 (I): C 176.490 176.490 174.486 2.004 RESID 29 (I): CA 61.260 61.260 59.172 2.087 RESID 29 (I): CB 37.960 37.960 38.833 -0.873 RESID 29 (I): H 9.200 9.200 9.079 0.121 RESID 30 (G): N 112.580 112.580 114.606 -2.026 RESID 30 (G): C 175.350 175.350 173.850 1.500 RESID 30 (G): CA 46.110 46.110 44.539 1.571 RESID 30 (G): H 8.525 8.525 8.728 -0.203 RESID 31 (D): N 121.320 121.320 121.763 -0.443 RESID 31 (D): HA 4.103 4.103 4.613 -0.510 RESID 31 (D): C 175.530 175.530 175.632 -0.102 RESID 31 (D): CA 55.530 55.530 53.683 1.847 RESID 31 (D): CB 39.620 39.620 42.029 -2.409 RESID 31 (D): H 9.133 9.133 7.875 1.258 RESID 32 (R): N 117.600 117.600 120.944 -3.344 RESID 32 (R): HA 5.031 5.031 4.815 0.216 RESID 32 (R): C 177.060 177.060 175.638 1.422 RESID 32 (R): CA 52.790 52.790 54.415 -1.625 RESID 32 (R): CB 34.650 34.650 31.756 2.893 RESID 32 (R): H 9.529 9.529 7.615 1.914 RESID 33 (S): N 116.150 116.150 119.533 -3.383 RESID 33 (S): HA 4.819 4.819 4.977 -0.158 RESID 33 (S): C 174.290 174.290 175.250 -0.960 RESID 33 (S): CA 58.130 58.130 57.992 0.138 RESID 33 (S): CB 64.530 64.530 64.560 -0.030 RESID 33 (S): H 8.400 8.400 8.688 -0.288 RESID 34 (Y): N 122.110 122.110 122.346 -0.236 RESID 34 (Y): HA 3.385 3.385 3.684 -0.299 RESID 34 (Y): C 176.280 176.280 176.980 -0.700 RESID 34 (Y): CA 63.060 63.060 63.072 -0.012 RESID 34 (Y): CB 38.350 38.350 38.326 0.024 RESID 34 (Y): H 9.456 9.456 8.819 0.637 RESID 35 (D): N 114.640 114.640 119.051 -4.411 RESID 35 (D): HA 4.066 4.066 4.230 -0.164 RESID 35 (D): C 179.460 179.460 178.553 0.907 RESID 35 (D): CA 57.380 57.380 58.030 -0.650 RESID 35 (D): CB 39.840 39.840 40.269 -0.429 RESID 35 (D): H 8.611 8.611 8.496 0.115 RESID 36 (I): N 120.860 120.860 120.095 0.765 RESID 36 (I): HA 3.848 3.848 3.764 0.084 RESID 36 (I): C 178.000 178.000 177.728 0.272 RESID 36 (I): CA 62.660 62.660 64.420 -1.760 RESID 36 (I): CB 36.700 36.700 37.810 -1.110 RESID 36 (I): H 7.298 7.298 7.285 0.013 RESID 37 (A): N 123.260 123.260 123.066 0.194 RESID 37 (A): HA 3.732 3.732 3.802 -0.070 RESID 37 (A): C 179.720 179.720 178.979 0.741 RESID 37 (A): CA 55.720 55.720 54.889 0.832 RESID 37 (A): CB 17.980 17.980 18.209 -0.229 RESID 37 (A): H 8.906 8.906 8.499 0.407 RESID 38 (M): N 114.900 114.900 117.857 -2.957 RESID 38 (M): HA 4.282 4.282 3.937 0.345 RESID 38 (M): C 178.940 178.940 178.187 0.753 RESID 38 (M): CA 55.940 55.940 57.765 -1.825 RESID 38 (M): CB 29.570 29.570 32.032 -2.462 RESID 38 (M): H 8.237 8.237 8.294 -0.057 RESID 39 (E): N 120.020 120.020 119.528 0.492 RESID 39 (E): HA 4.101 4.101 4.124 -0.023 RESID 39 (E): C 180.880 180.880 179.653 1.227 RESID 39 (E): CA 59.630 59.630 59.218 0.412 RESID 39 (E): CB 29.050 29.050 29.484 -0.434 RESID 39 (E): H 7.517 7.517 7.944 -0.427 RESID 40 (I): N 122.000 122.000 121.666 0.334 RESID 40 (I): HA 3.710 3.710 3.352 0.358 RESID 40 (I): C 177.890 177.890 177.497 0.393 RESID 40 (I): CA 65.240 65.240 63.294 1.946 RESID 40 (I): CB 36.900 36.900 37.375 -0.475 RESID 40 (I): H 8.220 8.220 8.259 -0.039 RESID 41 (V): N 120.760 120.760 120.414 0.346 RESID 41 (V): HA 3.386 3.386 3.534 -0.148 RESID 41 (V): C 179.090 179.090 178.295 0.795 RESID 41 (V): CA 67.860 67.860 66.806 1.054 RESID 41 (V): CB 31.330 31.330 30.845 0.485 RESID 41 (V): H 8.737 8.737 8.394 0.343 RESID 42 (N): N 119.950 119.950 118.175 1.775 RESID 42 (N): HA 4.607 4.607 4.599 0.008 RESID 42 (N): C 178.080 178.080 177.779 0.301 RESID 42 (N): CA 55.880 55.880 56.218 -0.338 RESID 42 (N): CB 37.490 37.490 38.678 -1.188 RESID 42 (N): H 8.542 8.542 8.703 -0.161 RESID 43 (G): N 112.070 112.070 109.937 2.133 RESID 43 (G): C 176.070 176.070 176.017 0.053 RESID 43 (G): CA 47.590 47.590 47.184 0.406 RESID 43 (G): H 8.387 8.387 8.096 0.291 RESID 44 (V): N 122.900 122.900 122.538 0.362 RESID 44 (V): HA 3.527 3.527 3.471 0.056 RESID 44 (V): C 176.700 176.700 177.018 -0.318 RESID 44 (V): CA 66.840 66.840 66.580 0.260 RESID 44 (V): CB 31.250 31.250 31.545 -0.295 RESID 44 (V): H 9.078 9.078 8.409 0.669 RESID 45 (D): N 119.070 119.070 119.728 -0.658 RESID 45 (D): HA 4.192 4.192 4.217 -0.025 RESID 45 (D): C 176.540 176.540 178.390 -1.850 RESID 45 (D): CA 58.490 58.490 57.916 0.574 RESID 45 (D): CB 42.940 42.940 40.946 1.994 RESID 45 (D): H 7.745 7.745 8.276 -0.531 RESID 46 (R): N 115.750 115.750 118.583 -2.833 RESID 46 (R): HA 3.994 3.994 4.088 -0.094 RESID 46 (R): C 179.760 179.760 178.889 0.871 RESID 46 (R): CA 59.630 59.630 59.231 0.399 RESID 46 (R): CB 30.190 30.190 30.407 -0.217 RESID 46 (R): H 7.557 7.557 7.886 -0.329 RESID 47 (V): N 118.740 118.740 120.273 -1.533 RESID 47 (V): HA 3.912 3.912 3.833 0.079 RESID 47 (V): C 179.150 179.150 178.017 1.133 RESID 47 (V): CA 66.040 66.040 65.758 0.282 RESID 47 (V): CB 31.770 31.770 31.155 0.615 RESID 47 (V): H 8.187 8.187 7.775 0.412 RESID 48 (I): N 122.340 122.340 121.399 0.941 RESID 48 (I): HA 3.697 3.697 3.625 0.072 RESID 48 (I): C 178.130 178.130 178.133 -0.003 RESID 48 (I): CA 66.640 66.640 66.155 0.485 RESID 48 (I): CB 36.630 36.630 37.436 -0.806 RESID 48 (I): H 8.786 8.786 8.502 0.284 RESID 49 (K): N 116.860 116.860 118.137 -1.277 RESID 49 (K): HA 4.059 4.059 4.261 -0.203 RESID 49 (K): C 178.120 178.120 178.805 -0.685 RESID 49 (K): CA 60.270 60.270 58.995 1.274 RESID 49 (K): CB 33.100 33.100 32.185 0.915 RESID 49 (K): H 7.785 7.785 8.273 -0.488 RESID 50 (A): N 117.520 117.520 123.106 -5.586 RESID 50 (A): HA 4.356 4.356 4.307 0.049 RESID 50 (A): C 179.940 179.940 179.857 0.083 RESID 50 (A): CA 53.960 53.960 55.097 -1.137 RESID 50 (A): CB 19.360 19.360 18.595 0.765 RESID 50 (A): H 7.740 7.740 7.735 0.005 RESID 51 (S): N 111.860 111.860 113.605 -1.745 RESID 51 (S): HA 4.287 4.287 4.405 -0.118 RESID 51 (S): C 172.840 172.840 174.210 -1.370 RESID 51 (S): CA 60.610 60.610 60.833 -0.223 RESID 51 (S): CB 64.500 64.500 64.291 0.209 RESID 51 (S): H 7.957 7.957 8.432 -0.475 RESID 52 (F): N 116.210 116.210 117.945 -1.735 RESID 52 (F): HA 4.777 4.777 4.628 0.149 RESID 52 (F): C 174.210 174.210 174.223 -0.013 RESID 52 (F): CA 56.290 56.290 55.953 0.337 RESID 52 (F): CB 42.580 42.580 41.582 0.998 RESID 52 (F): H 7.901 7.901 8.063 -0.162 RESID 53 (N): N 117.890 117.890 120.018 -2.128 RESID 53 (N): HA 4.902 4.902 4.854 0.048 RESID 53 (N): C 175.120 175.120 173.424 1.696 RESID 53 (N): CA 53.950 53.950 52.699 1.251 RESID 53 (N): CB 37.550 37.550 39.601 -2.051 RESID 53 (N): H 8.205 8.205 8.845 -0.640 RESID 54 (A): N 125.300 125.300 127.507 -2.207 RESID 54 (A): HA 5.441 5.441 5.526 -0.085 RESID 54 (A): C 176.800 176.800 175.582 1.218 RESID 54 (A): CA 51.560 51.560 50.354 1.206 RESID 54 (A): CB 24.080 24.080 22.760 1.320 RESID 54 (A): H 8.246 8.246 8.661 -0.415 RESID 55 (S): N 115.850 115.850 115.956 -0.106 RESID 55 (S): HA 4.789 4.789 5.381 -0.592 RESID 55 (S): C 172.830 172.830 173.195 -0.365 RESID 55 (S): CA 57.200 57.200 56.611 0.589 RESID 55 (S): CB 65.460 65.460 65.505 -0.045 RESID 55 (S): H 8.606 8.606 8.863 -0.257 RESID 56 (V): N 121.700 121.700 127.371 -5.671 RESID 56 (V): HA 4.794 4.794 4.242 0.552 RESID 56 (V): C 173.160 173.160 174.326 -1.166 RESID 56 (V): CA 60.010 60.010 60.634 -0.624 RESID 56 (V): CB 35.570 35.570 32.590 2.980 RESID 56 (V): H 8.648 8.648 8.030 0.618 RESID 57 (E): N 126.130 126.130 129.077 -2.947 RESID 57 (E): HA 4.512 4.512 4.630 -0.118 RESID 57 (E): C 174.090 174.090 174.420 -0.330 RESID 57 (E): CA 54.550 54.550 54.109 0.441 RESID 57 (E): CB 33.910 33.910 33.786 0.124 RESID 57 (E): H 8.122 8.122 8.916 -0.794 RESID 58 (E): N 124.740 124.740 123.381 1.359 RESID 58 (E): HA 4.687 4.687 5.158 -0.471 RESID 58 (E): C 175.410 175.410 175.403 0.007 RESID 58 (E): CA 55.990 55.990 54.648 1.342 RESID 58 (E): CB 30.330 30.330 31.731 -1.401 RESID 58 (E): H 8.610 8.610 8.544 0.066 RESID 59 (L): N 126.780 126.780 124.641 2.139 RESID 59 (L): HA 4.711 4.711 4.793 -0.082 RESID 59 (L): C 175.970 175.970 175.668 0.302 RESID 59 (L): CA 53.780 53.780 53.385 0.395 RESID 59 (L): CB 45.320 45.320 45.604 -0.284 RESID 59 (L): H 8.259 8.259 9.192 -0.933 RESID 60 (E): N 119.810 119.810 118.742 1.068 RESID 60 (E): HA 4.348 4.348 4.561 -0.213 RESID 60 (E): C 177.560 177.560 176.284 1.276 RESID 60 (E): CA 57.340 57.340 54.974 2.366 RESID 60 (E): CB 30.260 30.260 32.133 -1.873 RESID 60 (E): H 8.258 8.258 8.375 -0.117 RESID 61 (G): N 117.720 117.720 112.612 5.108 RESID 61 (G): C 174.320 174.320 173.963 0.357 RESID 61 (G): CA 44.570 44.570 44.535 0.035 RESID 61 (G): H 8.726 8.726 8.364 0.362 RESID 62 (E): N 121.700 121.700 119.602 2.098 RESID 62 (E): HA 4.531 4.531 4.275 0.256 RESID 62 (E): C 177.690 177.690 177.076 0.614 RESID 62 (E): CA 55.550 55.550 56.731 -1.181 RESID 62 (E): CB 31.300 31.300 30.200 1.100 RESID 62 (E): H 9.337 9.337 8.345 0.992 RESID 63 (D): N 120.760 120.760 123.969 -3.209 RESID 63 (D): HA 4.330 4.330 4.212 0.118 RESID 63 (D): C 178.080 178.080 176.143 1.937 RESID 63 (D): CA 57.930 57.930 57.340 0.590 RESID 63 (D): CB 40.770 40.770 40.078 0.692 RESID 63 (D): H 8.632 8.632 8.973 -0.341 RESID 64 (C): N 113.520 113.520 115.768 -2.248 RESID 64 (C): HA 4.432 4.432 4.788 -0.356 RESID 64 (C): C 173.700 173.700 174.847 -1.147 RESID 64 (C): CA 57.170 57.170 56.417 0.753 RESID 64 (C): CB 41.210 41.210 27.219 13.991 RESID 64 (C): H 7.962 7.962 8.017 -0.055 RESID 65 (D): N 120.200 120.200 123.630 -3.430 RESID 65 (D): HA 5.190 5.190 5.040 0.150 RESID 65 (D): C 176.540 176.540 176.900 -0.360 RESID 65 (D): CA 54.310 54.310 54.246 0.064 RESID 65 (D): CB 41.150 41.150 40.294 0.856 RESID 65 (D): H 7.936 7.936 8.258 -0.322 RESID 66 (V): N 122.070 122.070 123.814 -1.744 RESID 66 (V): HA 4.267 4.267 3.999 0.268 RESID 66 (V): C 176.000 176.000 175.642 0.358 RESID 66 (V): CA 63.190 63.190 64.111 -0.921 RESID 66 (V): CB 32.430 32.430 32.777 -0.347 RESID 66 (V): H 9.431 9.431 8.999 0.432 RESID 67 (L): N 119.700 119.700 119.739 -0.039 RESID 67 (L): HA 4.639 4.639 4.701 -0.062 RESID 67 (L): C 174.400 174.400 173.756 0.644 RESID 67 (L): CA 55.100 55.100 54.706 0.394 RESID 67 (L): CB 46.020 46.020 45.831 0.189 RESID 67 (L): H 7.625 7.625 7.434 0.191 RESID 68 (Y): N 126.330 126.330 127.744 -1.414 RESID 68 (Y): HA 5.850 5.850 5.375 0.475 RESID 68 (Y): C 173.460 173.460 173.177 0.283 RESID 68 (Y): CA 54.660 54.660 55.785 -1.125 RESID 68 (Y): CB 38.140 38.140 40.951 -2.811 RESID 68 (Y): H 9.086 9.086 9.072 0.014 RESID 69 (R): N 127.440 127.440 127.554 -0.114 RESID 69 (R): HA 4.860 4.860 5.297 -0.437 RESID 69 (R): C 173.030 173.030 174.788 -1.758 RESID 69 (R): CA 54.430 54.430 53.994 0.436 RESID 69 (R): CB 35.030 35.030 32.529 2.501 RESID 69 (R): H 9.569 9.569 9.372 0.197 RESID 70 (K): N 122.850 122.850 126.644 -3.794 RESID 70 (K): HA 5.005 5.005 5.115 -0.110 RESID 70 (K): C 175.830 175.830 174.731 1.099 RESID 70 (K): CA 54.690 54.690 55.323 -0.633 RESID 70 (K): CB 36.040 36.040 35.149 0.891 RESID 70 (K): H 8.612 8.612 9.042 -0.430 RESID 71 (Y): N 129.420 129.420 127.949 1.471 RESID 71 (Y): HA 5.302 5.302 5.416 -0.114 RESID 71 (Y): C 175.710 175.710 176.245 -0.535 RESID 71 (Y): CA 56.960 56.960 56.712 0.249 RESID 71 (Y): CB 40.330 40.330 39.774 0.556 RESID 71 (Y): H 9.762 9.762 9.402 0.360 RESID 72 (T): N 119.820 119.820 122.842 -3.022 RESID 72 (T): HA 4.707 4.707 4.756 -0.049 RESID 72 (T): C 173.860 173.860 173.512 0.348 RESID 72 (T): CA 63.250 63.250 63.240 0.010 RESID 72 (T): CB 69.370 69.370 69.485 -0.115 RESID 72 (T): H 8.845 8.845 9.341 -0.496 RESID 73 (L): N 125.420 125.420 128.224 -2.804 RESID 73 (L): HA 5.129 5.129 5.280 -0.151 RESID 73 (L): C 175.760 175.760 175.631 0.129 RESID 73 (L): CA 54.080 54.080 53.541 0.539 RESID 73 (L): CB 45.350 45.350 43.887 1.463 RESID 73 (L): H 8.929 8.929 9.368 -0.439 RESID 74 (E): N 120.090 120.090 122.771 -2.681 RESID 74 (E): HA 5.214 5.214 5.047 0.167 RESID 74 (E): C 175.400 175.400 175.573 -0.173 RESID 74 (E): CA 55.740 55.740 55.433 0.307 RESID 74 (E): CB 33.040 33.040 31.548 1.492 RESID 74 (E): H 8.311 8.311 8.933 -0.622 RESID 75 (K): N 124.230 124.230 125.696 -1.466 RESID 75 (K): HA 4.473 4.473 4.378 0.095 RESID 75 (K): C 175.380 175.380 175.860 -0.480 RESID 75 (K): CA 57.060 57.060 54.213 2.847 RESID 75 (K): CB 35.740 35.740 31.724 4.016 RESID 75 (K): H 8.691 8.691 8.822 -0.131 RESID 76 (E): N 127.760 127.760 125.156 2.604 RESID 76 (E): HA 3.903 3.903 3.813 0.090 RESID 76 (E): C 176.190 176.190 176.138 0.052 RESID 76 (E): CA 57.450 57.450 57.342 0.109 RESID 76 (E): CB 27.830 27.830 27.867 -0.038 RESID 76 (E): H 9.556 9.556 8.353 1.203 RESID 77 (G): N 106.560 106.560 109.518 -2.958 RESID 77 (G): C 174.320 174.320 174.293 0.027 RESID 77 (G): CA 45.640 45.640 44.938 0.702 RESID 77 (G): H 8.928 8.928 9.272 -0.344 RESID 78 (K): N 121.600 121.600 124.834 -3.234 RESID 78 (K): HA 4.585 4.585 4.468 0.117 RESID 78 (K): C 175.240 175.240 175.356 -0.116 RESID 78 (K): CA 55.380 55.380 55.558 -0.178 RESID 78 (K): CB 33.490 33.490 32.744 0.746 RESID 78 (K): H 8.015 8.015 7.662 0.353 RESID 79 (K): N 120.990 120.990 123.993 -3.003 RESID 79 (K): HA 5.199 5.199 5.029 0.170 RESID 79 (K): C 176.150 176.150 175.409 0.741 RESID 79 (K): CA 55.070 55.070 53.679 1.391 RESID 79 (K): CB 35.080 35.080 34.600 0.480 RESID 79 (K): H 8.438 8.438 7.877 0.561 RESID 80 (G): N 107.840 107.840 107.409 0.431 RESID 80 (G): C 170.430 170.430 171.627 -1.197 RESID 80 (G): CA 45.260 45.260 45.450 -0.190 RESID 80 (G): H 8.391 8.391 8.073 0.318 RESID 81 (I): N 120.670 120.670 118.213 2.457 RESID 81 (I): HA 5.282 5.282 5.336 -0.054 RESID 81 (I): C 175.210 175.210 174.365 0.845 RESID 81 (I): CA 58.640 58.640 59.411 -0.771 RESID 81 (I): CB 42.420 42.420 42.779 -0.360 RESID 81 (I): H 8.623 8.623 8.870 -0.247 RESID 82 (V): N 121.970 121.970 124.881 -2.911 RESID 82 (V): HA 4.714 4.714 4.563 0.151 RESID 82 (V): C 174.230 174.230 174.907 -0.677 RESID 82 (V): CA 61.010 61.010 61.129 -0.119 RESID 82 (V): CB 35.260 35.260 33.258 2.002 RESID 82 (V): H 8.967 8.967 9.007 -0.040 RESID 83 (H): N 129.690 129.690 128.354 1.336 RESID 83 (H): HA 5.219 5.219 5.136 0.083 RESID 83 (H): C 174.960 174.960 174.550 0.410 RESID 83 (H): CA 55.440 55.440 54.730 0.710 RESID 83 (H): CB 32.240 32.240 30.254 1.986 RESID 83 (H): H 8.960 8.960 9.180 -0.220 RESID 84 (V): N 125.620 125.620 127.072 -1.452 RESID 84 (V): HA 5.126 5.126 4.530 0.596 RESID 84 (V): C 174.590 174.590 174.396 0.194 RESID 84 (V): CA 62.230 62.230 61.668 0.562 RESID 84 (V): CB 34.020 34.020 32.248 1.772 RESID 84 (V): H 9.834 9.834 9.256 0.578 RESID 85 (K): N 125.370 125.370 126.351 -0.981 RESID 85 (K): HA 5.464 5.464 5.476 -0.012 RESID 85 (K): C 174.890 174.890 175.192 -0.302 RESID 85 (K): CA 54.210 54.210 53.560 0.650 RESID 85 (K): CB 36.430 36.430 35.668 0.762 RESID 85 (K): H 9.517 9.517 9.138 0.379 RESID 86 (L): N 123.830 123.830 124.895 -1.065 RESID 86 (L): HA 5.147 5.147 4.728 0.419 RESID 86 (L): C 174.760 174.760 175.216 -0.456 RESID 86 (L): CA 54.210 54.210 53.892 0.318 RESID 86 (L): CB 44.830 44.830 42.898 1.931 RESID 86 (L): H 8.400 8.400 9.208 -0.808 RESID 87 (R): N 128.610 128.610 125.735 2.875 RESID 87 (R): HA 5.473 5.473 4.784 0.689 RESID 87 (R): C 176.130 176.130 174.918 1.212 RESID 87 (R): CA 54.970 54.970 54.707 0.263 RESID 87 (R): CB 34.230 34.230 32.342 1.888 RESID 87 (R): H 9.647 9.647 8.955 0.692 RESID 88 (K): N 122.810 122.810 129.214 -6.404 RESID 88 (K): HA 4.138 4.138 3.503 0.635 RESID 88 (K): C 174.890 174.890 175.430 -0.540 RESID 88 (K): CA 56.330 56.330 56.232 0.098 RESID 88 (K): CB 34.310 34.310 32.189 2.121 RESID 88 (K): H 8.510 8.510 8.469 0.041 RESID 89 (I): N 120.880 120.880 129.073 -8.193 RESID 89 (I): HA 4.631 4.631 3.966 0.665 RESID 89 (I): C 176.400 176.400 174.027 2.373 RESID 89 (I): CA 60.670 60.670 61.696 -1.026 RESID 89 (I): CB 36.720 36.720 37.836 -1.116 RESID 89 (I): H 7.470 7.470 8.018 -0.548 RESID 90 (T): N 116.610 116.610 123.134 -6.524 RESID 90 (T): HA 4.700 4.700 4.554 0.146 RESID 90 (T): CA 59.100 59.100 59.904 -0.804 RESID 90 (T): CB 72.600 72.600 71.053 1.547 RESID 90 (T): H 7.701 7.701 7.667 0.034 RESID 91 (E): HA 4.030 4.030 4.206 -0.176 RESID 91 (E): C 177.100 177.100 176.758 0.342 RESID 91 (E): CA 59.640 59.640 58.801 0.839 RESID 91 (E): CB 29.050 29.050 29.590 -0.540 RESID 92 (N): N 113.650 113.650 117.114 -3.464 RESID 92 (N): HA 4.700 4.700 4.708 -0.008 RESID 92 (N): C 174.100 174.100 173.862 0.238 RESID 92 (N): CA 53.490 53.490 52.770 0.720 RESID 92 (N): CB 39.270 39.270 39.043 0.227 RESID 92 (N): H 7.915 7.915 8.098 -0.183 RESID 93 (C): N 120.190 120.190 119.651 0.539 RESID 93 (C): HA 5.076 5.076 4.920 0.156 RESID 93 (C): CA 52.610 52.610 55.650 -3.040 RESID 93 (C): CB 42.090 42.090 29.437 12.653 RESID 93 (C): H 7.514 7.514 7.647 -0.133 RESID 94 (P): HA 4.790 4.790 4.811 -0.021 RESID 95 (P): HA 4.500 4.500 4.382 0.118 RESID 95 (P): C 177.770 177.770 176.033 1.737 RESID 95 (P): CA 62.740 62.740 62.425 0.315 RESID 95 (P): CB 32.100 32.100 32.726 -0.626 RESID 96 (V): N 123.600 123.600 120.615 2.985 RESID 96 (V): HA 3.947 3.947 4.239 -0.292 RESID 96 (V): C 175.780 175.780 175.489 0.291 RESID 96 (V): CA 62.100 62.100 61.059 1.041 RESID 96 (V): CB 32.580 32.580 32.716 -0.136 RESID 96 (V): H 9.071 9.071 8.636 0.435 RESID 97 (D): N 125.400 125.400 120.757 4.643 RESID 97 (D): HA 4.670 4.670 4.656 0.014 RESID 97 (D): C 175.410 175.410 175.022 0.388 RESID 97 (D): CA 54.010 54.010 53.256 0.754 RESID 97 (D): CB 41.580 41.580 42.211 -0.631 RESID 97 (D): H 8.313 8.313 8.271 0.042 RESID 98 (G): N 108.310 108.310 108.395 -0.085 RESID 98 (G): C 173.140 173.140 172.965 0.175 RESID 98 (G): CA 45.270 45.270 45.112 0.158 RESID 98 (G): H 7.838 7.838 8.027 -0.189 RESID 99 (N): N 120.050 120.050 119.975 0.075 RESID 99 (N): HA 5.182 5.182 4.454 0.728 RESID 99 (N): C 174.700 174.700 174.788 -0.088 RESID 99 (N): CA 53.120 53.120 53.667 -0.547 RESID 99 (N): CB 39.360 39.360 39.006 0.354 RESID 99 (N): H 8.685 8.685 8.373 0.312 RESID 100 (R): N 121.100 121.100 127.672 -6.572 RESID 100 (R): HA 4.909 4.909 4.625 0.284 RESID 100 (R): C 176.930 176.930 175.706 1.224 RESID 100 (R): CA 55.810 55.810 55.886 -0.076 RESID 100 (R): CB 31.710 31.710 29.873 1.837 RESID 100 (R): H 8.502 8.502 8.127 0.375 RESID 101 (C): N 121.180 121.180 125.507 -4.327 RESID 101 (C): HA 4.706 4.706 4.460 0.246 RESID 101 (C): CA 55.270 55.270 58.106 -2.837 RESID 101 (C): H 8.607 8.607 8.283 0.324 RESID 102 (S): HA 4.565 4.565 4.253 0.311 RESID 102 (S): C 174.220 174.220 174.293 -0.073 RESID 102 (S): CA 57.900 57.900 58.660 -0.760 RESID 102 (S): CB 63.700 63.700 62.520 1.180 RESID 103 (V): N 122.910 122.910 125.240 -2.330 RESID 103 (V): HA 4.222 4.222 4.129 0.093 RESID 103 (V): C 175.070 175.070 175.792 -0.722 RESID 103 (V): CA 62.440 62.440 62.509 -0.069 RESID 103 (V): H 8.332 8.332 8.244 0.088 RESID 104 (L): N 125.940 125.940 127.514 -1.574 RESID 104 (L): HA 4.413 4.413 4.551 -0.138 RESID 104 (L): C 177.220 177.220 175.628 1.592 RESID 104 (L): CA 55.930 55.930 54.303 1.627 RESID 104 (L): CB 42.890 42.890 43.653 -0.763 RESID 104 (L): H 8.831 8.831 7.986 0.845 RESID 105 (E): N 120.540 120.540 120.578 -0.038 RESID 105 (E): HA 4.411 4.411 4.532 -0.121 RESID 105 (E): C 175.400 175.400 178.017 -2.617 RESID 105 (E): CA 55.890 55.890 56.036 -0.146 RESID 105 (E): CB 30.460 30.460 30.226 0.234 RESID 105 (E): H 8.070 8.070 8.276 -0.206 RESID 106 (F): N 124.060 124.060 122.426 1.634 RESID 106 (F): HA 4.061 4.061 4.228 -0.167 RESID 106 (F): C 175.880 175.880 177.678 -1.798 RESID 106 (F): CA 62.120 62.120 61.772 0.348 RESID 106 (F): CB 39.670 39.670 39.053 0.617 RESID 106 (F): H 8.666 8.666 8.914 -0.248 RESID 107 (E): N 117.290 117.290 118.118 -0.828 RESID 107 (E): HA 3.886 3.886 4.120 -0.234 RESID 107 (E): C 178.050 178.050 179.605 -1.555 RESID 107 (E): CA 59.360 59.360 60.002 -0.641 RESID 107 (E): CB 29.330 29.330 29.182 0.148 RESID 107 (E): H 8.932 8.932 8.749 0.183 RESID 108 (R): N 117.240 117.240 119.016 -1.776 RESID 108 (R): HA 4.308 4.308 4.250 0.058 RESID 108 (R): C 177.930 177.930 178.139 -0.209 RESID 108 (R): CA 57.120 57.120 58.605 -1.485 RESID 108 (R): CB 31.110 31.110 30.536 0.574 RESID 108 (R): H 7.533 7.533 8.271 -0.738 RESID 109 (D): N 120.040 120.040 120.087 -0.047 RESID 109 (D): HA 4.600 4.600 4.481 0.119 RESID 109 (D): C 177.980 177.980 178.010 -0.030 RESID 109 (D): CA 56.810 56.810 56.165 0.645 RESID 109 (D): CB 41.500 41.500 40.258 1.242 RESID 109 (D): H 8.295 8.295 7.742 0.553 RESID 110 (I): N 118.710 118.710 121.599 -2.889 RESID 110 (I): HA 3.794 3.794 3.718 0.076 RESID 110 (I): C 176.740 176.740 176.848 -0.108 RESID 110 (I): CA 61.850 61.850 63.338 -1.488 RESID 110 (I): CB 37.030 37.030 38.265 -1.235 RESID 110 (I): H 8.081 8.081 8.540 -0.459 RESID 111 (E): N 121.140 121.140 120.093 1.047 RESID 111 (E): HA 3.962 3.962 3.958 0.004 RESID 111 (E): C 177.400 177.400 178.432 -1.032 RESID 111 (E): CA 59.600 59.600 59.767 -0.167 RESID 111 (E): CB 29.300 29.300 29.639 -0.339 RESID 111 (E): H 7.558 7.558 7.884 -0.326 RESID 112 (C): N 117.380 117.380 119.321 -1.941 RESID 112 (C): HA 4.103 4.103 4.207 -0.104 RESID 112 (C): C 176.570 176.570 177.234 -0.664 RESID 112 (C): CA 59.290 59.290 62.982 -3.692 RESID 112 (C): CB 41.910 41.910 26.156 15.754 RESID 112 (C): H 7.739 7.739 7.956 -0.217 RESID 113 (I): N 118.520 118.520 120.314 -1.794 RESID 113 (I): HA 3.833 3.833 3.775 0.058 RESID 113 (I): C 177.220 177.220 178.372 -1.152 RESID 113 (I): CA 63.410 63.410 63.329 0.081 RESID 113 (I): CB 37.430 37.430 36.273 1.157 RESID 113 (I): H 7.682 7.682 8.107 -0.425 RESID 114 (V): N 120.390 120.390 120.592 -0.202 RESID 114 (V): HA 3.468 3.468 3.536 -0.068 RESID 114 (V): C 177.970 177.970 178.281 -0.311 RESID 114 (V): CA 67.960 67.960 66.810 1.150 RESID 114 (V): CB 31.730 31.730 30.669 1.061 RESID 114 (V): H 7.765 7.765 8.097 -0.332 RESID 115 (K): N 118.840 118.840 120.115 -1.275 RESID 115 (K): HA 4.129 4.129 3.956 0.173 RESID 115 (K): C 178.870 178.870 178.869 0.001 RESID 115 (K): CA 59.300 59.300 60.017 -0.717 RESID 115 (K): CB 31.910 31.910 32.151 -0.241 RESID 115 (K): H 8.314 8.314 8.434 -0.120 RESID 116 (A): N 121.000 121.000 122.384 -1.384 RESID 116 (A): HA 4.226 4.226 4.088 0.138 RESID 116 (A): C 181.600 181.600 179.795 1.805 RESID 116 (A): CA 55.320 55.320 55.065 0.255 RESID 116 (A): CB 18.650 18.650 18.123 0.527 RESID 116 (A): H 7.427 7.427 8.010 -0.583 RESID 117 (I): N 120.090 120.090 118.558 1.532 RESID 117 (I): HA 3.313 3.313 3.488 -0.175 RESID 117 (I): C 177.630 177.630 177.855 -0.225 RESID 117 (I): CA 66.510 66.510 65.620 0.890 RESID 117 (I): CB 37.860 37.860 37.589 0.271 RESID 117 (I): H 8.121 8.121 8.025 0.096 RESID 118 (E): N 119.300 119.300 119.105 0.195 RESID 118 (E): HA 3.886 3.886 4.059 -0.173 RESID 118 (E): C 179.850 179.850 179.399 0.451 RESID 118 (E): CA 60.760 60.760 59.575 1.185 RESID 118 (E): CB 29.650 29.650 29.133 0.517 RESID 118 (E): H 8.657 8.657 8.376 0.281 RESID 119 (E): N 119.080 119.080 120.149 -1.069 RESID 119 (E): HA 4.068 4.068 4.209 -0.141 RESID 119 (E): C 178.670 178.670 178.834 -0.164 RESID 119 (E): CA 59.390 59.390 59.086 0.304 RESID 119 (E): CB 29.720 29.720 29.510 0.210 RESID 119 (E): H 8.596 8.596 8.225 0.371 RESID 120 (C): N 117.950 117.950 119.048 -1.098 RESID 120 (C): HA 4.442 4.442 4.551 -0.109 RESID 120 (C): C 177.280 177.280 177.696 -0.416 RESID 120 (C): CA 58.480 58.480 62.210 -3.730 RESID 120 (C): CB 39.420 39.420 26.084 13.336 RESID 120 (C): H 7.686 7.686 8.029 -0.343 RESID 121 (L): N 118.000 118.000 119.511 -1.511 RESID 121 (L): HA 4.021 4.021 4.332 -0.311 RESID 121 (L): C 179.010 179.010 178.420 0.590 RESID 121 (L): CA 57.670 57.670 56.793 0.877 RESID 121 (L): CB 41.380 41.380 41.435 -0.055 RESID 121 (L): H 8.194 8.194 8.407 -0.213 RESID 122 (A): N 119.940 119.940 121.691 -1.751 RESID 122 (A): HA 4.226 4.226 4.205 0.021 RESID 122 (A): C 179.040 179.040 179.265 -0.225 RESID 122 (A): CA 54.160 54.160 54.332 -0.172 RESID 122 (A): CB 18.880 18.880 18.497 0.383 RESID 122 (A): H 7.974 7.974 7.515 0.459 RESID 123 (K): N 117.940 117.940 119.794 -1.854 RESID 123 (K): HA 4.191 4.191 3.986 0.205 RESID 123 (K): C 177.770 177.770 177.423 0.347 RESID 123 (K): CA 57.710 57.710 56.785 0.925 RESID 123 (K): CB 32.570 32.570 32.752 -0.182 RESID 123 (K): H 7.774 7.774 7.676 0.098 RESID 124 (G): N 107.510 107.510 107.415 0.095 RESID 124 (G): C 174.290 174.290 172.946 1.344 RESID 124 (G): CA 46.060 46.060 44.529 1.531 RESID 124 (G): H 8.084 8.084 7.562 0.522 RESID 125 (E): N 120.170 120.170 122.193 -2.023 RESID 125 (E): HA 4.318 4.318 3.620 0.698 RESID 125 (E): C 176.940 176.940 175.630 1.310 RESID 125 (E): CA 56.780 56.780 56.921 -0.141 RESID 125 (E): CB 30.760 30.760 28.900 1.860 RESID 125 (E): H 7.997 7.997 8.363 -0.366 RESID 126 (L): N 122.210 122.210 127.531 -5.321 RESID 126 (L): HA 4.310 4.310 4.312 -0.002 RESID 126 (L): C 177.320 177.320 174.430 2.890 RESID 126 (L): CA 55.940 55.940 55.310 0.630 RESID 126 (L): CB 42.540 42.540 43.883 -1.343 RESID 126 (L): H 8.218 8.218 7.589 0.629 RESID 127 (N): N 119.250 119.250 124.414 -5.164 RESID 127 (N): HA 4.694 4.694 4.739 -0.045 RESID 127 (N): C 175.720 175.720 174.829 0.891 RESID 127 (N): CA 53.930 53.930 54.170 -0.240 RESID 127 (N): CB 38.970 38.970 38.853 0.117 RESID 127 (N): H 8.445 8.445 8.632 -0.187 RESID 128 (S): N 116.060 116.060 122.219 -6.159 RESID 128 (S): HA 4.373 4.373 4.615 -0.242 RESID 128 (S): C 174.830 174.830 172.549 2.281 RESID 128 (S): CA 59.120 59.120 58.016 1.104 RESID 128 (S): CB 63.830 63.830 64.232 -0.402 RESID 128 (S): H 8.182 8.182 9.450 -1.268 RESID 129 (K): N 122.520 122.520 119.691 2.829 RESID 129 (K): HA 4.358 4.358 4.500 -0.142 RESID 129 (K): C 176.750 176.750 174.382 2.368 RESID 129 (K): CA 56.710 56.710 56.264 0.446 RESID 129 (K): CB 32.760 32.760 35.123 -2.363 RESID 129 (K): H 8.154 8.154 7.627 0.527 RESID 130 (L): N 122.340 122.340 122.673 -0.333 RESID 130 (L): HA 4.328 4.328 4.760 -0.432 RESID 130 (L): C 177.430 177.430 175.396 2.034 RESID 130 (L): CA 57.430 57.430 55.111 2.319 RESID 130 (L): CB 42.380 42.380 42.803 -0.423 RESID 130 (L): H 8.070 8.070 8.573 -0.503 RESID 131 (E): N 121.450 121.450 125.126 -3.676 RESID 131 (E): HA 4.295 4.295 4.581 -0.286 RESID 131 (E): C 176.920 176.920 176.630 0.290 RESID 131 (E): CA 56.690 56.690 55.595 1.095 RESID 131 (E): CB 30.380 30.380 29.686 0.694 RESID 131 (E): H 8.250 8.250 8.534 -0.284 RESID 132 (G): N 109.900 109.900 111.096 -1.196 RESID 132 (G): C 173.770 173.770 174.027 -0.257 RESID 132 (G): CA 45.290 45.290 45.096 0.194 RESID 132 (G): H 8.334 8.334 8.695 -0.361 RESID 133 (K): N 121.920 121.920 122.482 -0.562 RESID 133 (K): HA 4.664 4.664 4.703 -0.039 RESID 133 (K): CA 54.150 54.150 53.122 1.028 RESID 133 (K): CB 32.710 32.710 32.965 -0.255 RESID 133 (K): H 8.037 8.037 7.682 0.355 RESID 134 (P): HA 4.451 4.451 4.529 -0.078 RESID 134 (P): C 176.670 176.670 175.906 0.764 RESID 134 (P): CA 62.940 62.940 63.288 -0.348 RESID 134 (P): CB 31.890 31.890 32.262 -0.372 RESID 135 (I): N 122.710 122.710 124.305 -1.595 RESID 135 (I): HA 4.428 4.428 4.430 -0.002 RESID 135 (I): CA 58.770 58.770 57.384 1.386 RESID 135 (I): CB 38.640 38.640 39.451 -0.811 RESID 135 (I): H 8.227 8.227 8.200 0.027 RESID 136 (P): HA 4.372 4.372 4.529 -0.157 RESID 136 (P): C 176.330 176.330 176.022 0.308 RESID 136 (P): CA 63.250 63.250 62.718 0.532 RESID 136 (P): CB 32.010 32.010 32.309 -0.299 RESID 137 (N): HA 4.941 4.941 4.431 0.510 RESID 137 (N): CA 51.270 51.270 53.312 -2.042 RESID 137 (N): CB 38.670 38.670 37.373 1.297 RESID 137 (N): H 8.383 8.383 8.796 -0.413 RESID 138 (P): HA 4.404 4.404 4.376 0.028 RESID 138 (P): C 177.210 177.210 175.290 1.920 RESID 138 (P): CA 63.310 63.310 64.815 -1.505 RESID 138 (P): CB 32.100 32.100 32.007 0.093 RESID 139 (L): N 119.860 119.860 114.275 5.585 RESID 139 (L): HA 4.301 4.301 5.175 -0.874 RESID 139 (L): C 177.640 177.640 175.189 2.451 RESID 139 (L): CA 55.610 55.610 53.494 2.116 RESID 139 (L): CB 41.540 41.540 44.624 -3.084 RESID 139 (L): H 8.096 8.096 7.079 1.017 RESID 140 (L): N 121.040 121.040 123.689 -2.649 RESID 140 (L): HA 4.315 4.315 4.613 -0.298 RESID 140 (L): C 177.840 177.840 176.311 1.529 RESID 140 (L): CA 55.370 55.370 54.929 0.440 RESID 140 (L): CB 42.390 42.390 45.758 -3.368 RESID 140 (L): H 7.749 7.749 8.136 -0.387 RESID 141 (G): N 108.960 108.960 116.678 -7.718 RESID 141 (G): C 174.380 174.380 172.998 1.382 RESID 141 (G): CA 45.650 45.650 45.774 -0.124 RESID 141 (G): H 8.231 8.231 8.573 -0.342 RESID 142 (L): N 121.470 121.470 122.160 -0.690 RESID 142 (L): HA 4.336 4.336 4.540 -0.204 RESID 142 (L): C 177.390 177.390 175.463 1.927 RESID 142 (L): CA 55.630 55.630 54.883 0.747 RESID 142 (L): CB 42.600 42.600 43.271 -0.671 RESID 142 (L): H 8.004 8.004 8.296 -0.292 RESID 143 (D): N 120.770 120.770 125.875 -5.105 RESID 143 (D): HA 4.673 4.673 4.839 -0.166 RESID 143 (D): C 176.870 176.870 175.468 1.402 RESID 143 (D): CA 54.400 54.400 53.224 1.176 RESID 143 (D): CB 41.170 41.170 40.882 0.288 RESID 143 (D): H 8.380 8.380 8.577 -0.197 RESID 144 (S): N 116.820 116.820 123.166 -6.346 RESID 144 (S): HA 4.413 4.413 5.013 -0.600 RESID 144 (S): C 175.300 175.300 173.985 1.315 RESID 144 (S): CA 59.190 59.190 57.112 2.078 RESID 144 (S): CB 63.770 63.770 63.175 0.595 RESID 144 (S): H 8.298 8.298 8.236 0.062 RESID 145 (T): N 114.870 114.870 116.043 -1.173 RESID 145 (T): HA 4.419 4.419 4.383 0.036 RESID 145 (T): C 175.070 175.070 174.059 1.011 RESID 145 (T): CA 62.880 62.880 61.474 1.407 RESID 145 (T): CB 69.710 69.710 69.878 -0.168 RESID 145 (T): H 8.208 8.208 7.894 0.314 RESID 146 (R): N 122.450 122.450 121.256 1.194 RESID 146 (R): HA 4.382 4.382 4.090 0.292 RESID 146 (R): C 176.570 176.570 174.423 2.147 RESID 146 (R): CA 56.350 56.350 56.641 -0.291 RESID 146 (R): CB 30.620 30.620 29.851 0.769 RESID 146 (R): H 8.122 8.122 8.767 -0.645 RESID 147 (T): N 113.830 113.830 115.393 -1.563 RESID 147 (T): HA 4.400 4.400 4.969 -0.569 RESID 147 (T): C 175.200 175.200 173.288 1.912 RESID 147 (T): CA 62.110 62.110 61.339 0.771 RESID 147 (T): CB 69.950 69.950 71.184 -1.234 RESID 147 (T): H 8.039 8.039 8.202 -0.163 N HA C CA CB H RESID 3 (Y): -4.648 0.282 0.422 0.303 1.392 -0.532 RESID 4 (D): -2.635 0.599 0.521 -0.009 1.814 -0.048 RESID 5 (V): -5.872 0.287 -0.425 -0.354 -0.593 0.040 RESID 6 (V): -0.422 -0.211 0.017 0.985 1.494 0.292 RESID 7 (I): -1.874 -0.012 1.466 1.574 -0.894 0.122 RESID 8 (I): -2.580 0.096 ----- 0.872 2.004 0.371 RESID 9 (P): ----- 0.268 -1.413 -0.588 0.092 ----- RESID 10 (E): -1.773 0.043 -0.693 1.135 0.697 0.115 RESID 11 (S): -2.803 0.251 -0.234 -0.700 0.991 0.388 RESID 12 (F): -3.074 0.281 1.072 0.829 1.367 -0.026 RESID 13 (H): -3.507 -0.185 -0.022 0.216 -1.531 -0.014 RESID 14 (R): -3.727 -0.202 0.340 0.510 0.090 -0.338 RESID 15 (F): -5.170 -0.039 -0.661 -0.308 1.312 -0.392 RESID 16 (D): -3.905 -0.243 -0.051 -0.105 -1.540 0.241 RESID 17 (K): -0.728 -0.032 -0.790 -1.573 -0.430 -0.470 RESID 18 (H): 3.866 -0.039 -0.124 -0.046 -1.761 -0.055 RESID 19 (N): 1.060 -0.102 1.337 0.482 -1.705 -0.018 RESID 20 (M): 5.589 0.383 2.776 -0.356 2.462 -0.825 RESID 21 (E): 0.646 -0.031 2.864 1.056 -2.752 0.564 RESID 22 (H): -5.408 0.084 1.906 -0.212 0.289 -0.309 RESID 23 (I): -1.164 -0.086 0.704 2.314 -0.396 -0.705 RESID 24 (C): -1.956 0.121 ----- -2.991 13.759 0.168 RESID 25 (P): ----- 0.272 ----- ----- ----- ----- RESID 26 (P): ----- 0.302 -0.122 -0.065 -0.529 ----- RESID 27 (M): -1.230 0.050 -0.551 -1.910 -1.038 0.082 RESID 28 (V): -1.334 0.123 0.931 -0.617 1.336 -0.184 RESID 29 (I): 2.224 -0.142 2.004 2.087 -0.873 0.121 RESID 30 (G): -2.026 ----- 1.500 1.571 ----- -0.203 RESID 31 (D): -0.443 -0.510 -0.102 1.847 -2.409 1.258 RESID 32 (R): -3.344 0.216 1.422 -1.625 2.893 1.914 RESID 33 (S): -3.383 -0.158 -0.960 0.138 -0.030 -0.288 RESID 34 (Y): -0.236 -0.299 -0.700 -0.012 0.024 0.637 RESID 35 (D): -4.411 -0.164 0.907 -0.650 -0.429 0.115 RESID 36 (I): 0.765 0.084 0.272 -1.760 -1.110 0.013 RESID 37 (A): 0.194 -0.070 0.741 0.832 -0.229 0.407 RESID 38 (M): -2.957 0.345 0.753 -1.825 -2.462 -0.057 RESID 39 (E): 0.492 -0.023 1.227 0.412 -0.434 -0.427 RESID 40 (I): 0.334 0.358 0.393 1.946 -0.475 -0.039 RESID 41 (V): 0.346 -0.148 0.795 1.054 0.485 0.343 RESID 42 (N): 1.775 0.008 0.301 -0.338 -1.188 -0.161 RESID 43 (G): 2.133 ----- 0.053 0.406 ----- 0.291 RESID 44 (V): 0.362 0.056 -0.318 0.260 -0.295 0.669 RESID 45 (D): -0.658 -0.025 -1.850 0.574 1.994 -0.531 RESID 46 (R): -2.833 -0.094 0.871 0.399 -0.217 -0.329 RESID 47 (V): -1.533 0.079 1.133 0.282 0.615 0.412 RESID 48 (I): 0.941 0.072 -0.003 0.485 -0.806 0.284 RESID 49 (K): -1.277 -0.203 -0.685 1.274 0.915 -0.488 RESID 50 (A): -5.586 0.049 0.083 -1.137 0.765 0.005 RESID 51 (S): -1.745 -0.118 -1.370 -0.223 0.209 -0.475 RESID 52 (F): -1.735 0.149 -0.013 0.337 0.998 -0.162 RESID 53 (N): -2.128 0.048 1.696 1.251 -2.051 -0.640 RESID 54 (A): -2.207 -0.085 1.218 1.206 1.320 -0.415 RESID 55 (S): -0.106 -0.592 -0.365 0.589 -0.045 -0.257 RESID 56 (V): -5.671 0.552 -1.166 -0.624 2.980 0.618 RESID 57 (E): -2.947 -0.118 -0.330 0.441 0.124 -0.794 RESID 58 (E): 1.359 -0.471 0.007 1.342 -1.401 0.066 RESID 59 (L): 2.139 -0.082 0.302 0.395 -0.284 -0.933 RESID 60 (E): 1.068 -0.213 1.276 2.366 -1.873 -0.117 RESID 61 (G): 5.108 ----- 0.357 0.035 ----- 0.362 RESID 62 (E): 2.098 0.256 0.614 -1.181 1.100 0.992 RESID 63 (D): -3.209 0.118 1.937 0.590 0.692 -0.341 RESID 64 (C): -2.248 -0.356 -1.147 0.753 13.991 -0.055 RESID 65 (D): -3.430 0.150 -0.360 0.064 0.856 -0.322 RESID 66 (V): -1.744 0.268 0.358 -0.921 -0.347 0.432 RESID 67 (L): -0.039 -0.062 0.644 0.394 0.189 0.191 RESID 68 (Y): -1.414 0.475 0.283 -1.125 -2.811 0.014 RESID 69 (R): -0.114 -0.437 -1.758 0.436 2.501 0.197 RESID 70 (K): -3.794 -0.110 1.099 -0.633 0.891 -0.430 RESID 71 (Y): 1.471 -0.114 -0.535 0.249 0.556 0.360 RESID 72 (T): -3.022 -0.049 0.348 0.010 -0.115 -0.496 RESID 73 (L): -2.804 -0.151 0.129 0.539 1.463 -0.439 RESID 74 (E): -2.681 0.167 -0.173 0.307 1.492 -0.622 RESID 75 (K): -1.466 0.095 -0.480 2.847 4.016 -0.131 RESID 76 (E): 2.604 0.090 0.052 0.109 -0.038 1.203 RESID 77 (G): -2.958 ----- 0.027 0.702 ----- -0.344 RESID 78 (K): -3.234 0.117 -0.116 -0.178 0.746 0.353 RESID 79 (K): -3.003 0.170 0.741 1.391 0.480 0.561 RESID 80 (G): 0.431 ----- -1.197 -0.190 ----- 0.318 RESID 81 (I): 2.457 -0.054 0.845 -0.771 -0.360 -0.247 RESID 82 (V): -2.911 0.151 -0.677 -0.119 2.002 -0.040 RESID 83 (H): 1.336 0.083 0.410 0.710 1.986 -0.220 RESID 84 (V): -1.452 0.596 0.194 0.562 1.772 0.578 RESID 85 (K): -0.981 -0.012 -0.302 0.650 0.762 0.379 RESID 86 (L): -1.065 0.419 -0.456 0.318 1.931 -0.808 RESID 87 (R): 2.875 0.689 1.212 0.263 1.888 0.692 RESID 88 (K): -6.404 0.635 -0.540 0.098 2.121 0.041 RESID 89 (I): -8.193 0.665 2.373 -1.026 -1.116 -0.548 RESID 90 (T): -6.524 0.146 ----- -0.804 1.547 0.034 RESID 91 (E): ----- -0.176 0.342 0.839 -0.540 ----- RESID 92 (N): -3.464 -0.008 0.238 0.720 0.227 -0.183 RESID 93 (C): 0.539 0.156 ----- -3.040 12.653 -0.133 RESID 94 (P): ----- -0.021 ----- ----- ----- ----- RESID 95 (P): ----- 0.118 1.737 0.315 -0.626 ----- RESID 96 (V): 2.985 -0.292 0.291 1.041 -0.136 0.435 RESID 97 (D): 4.643 0.014 0.388 0.754 -0.631 0.042 RESID 98 (G): -0.085 ----- 0.175 0.158 ----- -0.189 RESID 99 (N): 0.075 0.728 -0.088 -0.547 0.354 0.312 RESID 100 (R): -6.572 0.284 1.224 -0.076 1.837 0.375 RESID 101 (C): -4.327 0.246 ----- -2.837 ----- 0.324 RESID 102 (S): ----- 0.311 -0.073 -0.760 1.180 ----- RESID 103 (V): -2.330 0.093 -0.722 -0.069 ----- 0.088 RESID 104 (L): -1.574 -0.138 1.592 1.627 -0.763 0.845 RESID 105 (E): -0.038 -0.121 -2.617 -0.146 0.234 -0.206 RESID 106 (F): 1.634 -0.167 -1.798 0.348 0.617 -0.248 RESID 107 (E): -0.828 -0.234 -1.555 -0.641 0.148 0.183 RESID 108 (R): -1.776 0.058 -0.209 -1.485 0.574 -0.738 RESID 109 (D): -0.047 0.119 -0.030 0.645 1.242 0.553 RESID 110 (I): -2.889 0.076 -0.108 -1.488 -1.235 -0.459 RESID 111 (E): 1.047 0.004 -1.032 -0.167 -0.339 -0.326 RESID 112 (C): -1.941 -0.104 -0.664 -3.692 15.754 -0.217 RESID 113 (I): -1.794 0.058 -1.152 0.081 1.157 -0.425 RESID 114 (V): -0.202 -0.068 -0.311 1.150 1.061 -0.332 RESID 115 (K): -1.275 0.173 0.001 -0.717 -0.241 -0.120 RESID 116 (A): -1.384 0.138 1.805 0.255 0.527 -0.583 RESID 117 (I): 1.532 -0.175 -0.225 0.890 0.271 0.096 RESID 118 (E): 0.195 -0.173 0.451 1.185 0.517 0.281 RESID 119 (E): -1.069 -0.141 -0.164 0.304 0.210 0.371 RESID 120 (C): -1.098 -0.109 -0.416 -3.730 13.336 -0.343 RESID 121 (L): -1.511 -0.311 0.590 0.877 -0.055 -0.213 RESID 122 (A): -1.751 0.021 -0.225 -0.172 0.383 0.459 RESID 123 (K): -1.854 0.205 0.347 0.925 -0.182 0.098 RESID 124 (G): 0.095 ----- 1.344 1.531 ----- 0.522 RESID 125 (E): -2.023 0.698 1.310 -0.141 1.860 -0.366 RESID 126 (L): -5.321 -0.002 2.890 0.630 -1.343 0.629 RESID 127 (N): -5.164 -0.045 0.891 -0.240 0.117 -0.187 RESID 128 (S): -6.159 -0.242 2.281 1.104 -0.402 -1.268 RESID 129 (K): 2.829 -0.142 2.368 0.446 -2.363 0.527 RESID 130 (L): -0.333 -0.432 2.034 2.319 -0.423 -0.503 RESID 131 (E): -3.676 -0.286 0.290 1.095 0.694 -0.284 RESID 132 (G): -1.196 ----- -0.257 0.194 ----- -0.361 RESID 133 (K): -0.562 -0.039 ----- 1.028 -0.255 0.355 RESID 134 (P): ----- -0.078 0.764 -0.348 -0.372 ----- RESID 135 (I): -1.595 -0.002 ----- 1.386 -0.811 0.027 RESID 136 (P): ----- -0.157 0.308 0.532 -0.299 ----- RESID 137 (N): ----- 0.510 ----- -2.042 1.297 -0.413 RESID 138 (P): ----- 0.028 1.920 -1.505 0.093 ----- RESID 139 (L): 5.585 -0.874 2.451 2.116 -3.084 1.017 RESID 140 (L): -2.649 -0.298 1.529 0.440 -3.368 -0.387 RESID 141 (G): -7.718 ----- 1.382 -0.124 ----- -0.342 RESID 142 (L): -0.690 -0.204 1.927 0.747 -0.671 -0.292 RESID 143 (D): -5.105 -0.166 1.402 1.176 0.288 -0.197 RESID 144 (S): -6.346 -0.600 1.315 2.078 0.595 0.062 RESID 145 (T): -1.173 0.036 1.011 1.407 -0.168 0.314 RESID 146 (R): 1.194 0.292 2.147 -0.291 0.769 -0.645 RESID 147 (T): -1.563 -0.569 1.912 0.771 -1.234 -0.163 DATA CS_STAT_INFO N RMS: 3.007 ppm Count: 135 Average Difference: 1.329 +/- 2.707 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 155 Average Difference: -0.017 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 1.127 ppm Count: 136 Average Difference: -0.364 +/- 1.071 ppm DATA CS_STAT_INFO CA RMS: 1.150 ppm Count: 144 Average Difference: -0.161 +/- 1.142 ppm DATA CS_STAT_INFO CB RMS: 2.989 ppm Count: 133 Average Difference: -0.667 +/- 2.925 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 136 Average Difference: 0.009 +/- 0.469 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (K): N 124.740 124.740 122.598 2.142 RESID 2 (K): HA 4.810 4.810 4.842 -0.032 RESID 2 (K): C 173.640 173.640 175.465 -1.825 RESID 2 (K): CA 53.960 53.960 55.423 -1.464 RESID 2 (K): CB 34.850 34.850 34.303 0.547 RESID 2 (K): H 8.620 8.620 8.757 -0.137 RESID 3 (Y): N 114.840 114.840 122.211 -7.371 RESID 3 (Y): HA 5.252 5.252 4.801 0.451 RESID 3 (Y): C 174.920 174.920 174.329 0.591 RESID 3 (Y): CA 57.360 57.360 57.559 -0.199 RESID 3 (Y): CB 43.170 43.170 41.926 1.244 RESID 3 (Y): H 8.927 8.927 9.493 -0.566 RESID 4 (D): N 119.790 119.790 121.758 -1.968 RESID 4 (D): HA 5.479 5.479 4.895 0.584 RESID 4 (D): C 175.780 175.780 174.938 0.842 RESID 4 (D): CA 52.900 52.900 52.810 0.090 RESID 4 (D): CB 43.970 43.970 42.604 1.366 RESID 4 (D): H 9.170 9.170 9.100 0.070 RESID 5 (V): N 122.030 122.030 127.437 -5.407 RESID 5 (V): HA 4.722 4.722 4.632 0.090 RESID 5 (V): C 174.520 174.520 174.449 0.071 RESID 5 (V): CA 62.100 62.100 61.507 0.593 RESID 5 (V): CB 31.720 31.720 33.044 -1.324 RESID 5 (V): H 8.733 8.733 8.715 0.018 RESID 6 (V): N 128.380 128.380 128.551 -0.171 RESID 6 (V): HA 4.646 4.646 4.948 -0.302 RESID 6 (V): C 174.330 174.330 173.570 0.760 RESID 6 (V): CA 61.750 61.750 59.383 2.367 RESID 6 (V): CB 34.060 34.060 33.946 0.114 RESID 6 (V): H 9.338 9.338 8.646 0.692 RESID 7 (I): N 127.540 127.540 130.087 -2.547 RESID 7 (I): HA 5.160 5.160 5.121 0.039 RESID 7 (I): C 175.260 175.260 173.579 1.681 RESID 7 (I): CA 60.210 60.210 58.822 1.388 RESID 7 (I): CB 40.100 40.100 41.077 -0.977 RESID 7 (I): H 9.295 9.295 9.174 0.121 RESID 8 (I): N 126.500 126.500 130.167 -3.667 RESID 8 (I): HA 4.762 4.762 4.714 0.048 RESID 8 (I): CA 58.790 58.790 57.984 0.806 RESID 8 (I): CB 41.100 41.100 39.494 1.606 RESID 8 (I): H 9.573 9.573 9.187 0.386 RESID 9 (P): HA 5.325 5.325 5.051 0.274 RESID 9 (P): C 174.390 174.390 175.616 -1.226 RESID 9 (P): CA 61.070 61.070 61.837 -0.767 RESID 9 (P): CB 31.600 31.600 31.606 -0.006 RESID 10 (E): N 120.480 120.480 122.974 -2.494 RESID 10 (E): HA 4.773 4.773 4.913 -0.140 RESID 10 (E): C 174.950 174.950 175.541 -0.591 RESID 10 (E): CA 55.600 55.600 54.993 0.607 RESID 10 (E): CB 33.980 33.980 32.977 1.003 RESID 10 (E): H 9.218 9.218 9.373 -0.155 RESID 11 (S): N 117.470 117.470 121.219 -3.749 RESID 11 (S): HA 4.686 4.686 4.547 0.139 RESID 11 (S): C 174.460 174.460 174.798 -0.338 RESID 11 (S): CA 57.490 57.490 58.069 -0.579 RESID 11 (S): CB 64.820 64.820 63.884 0.936 RESID 11 (S): H 8.595 8.595 8.471 0.124 RESID 12 (F): N 122.760 122.760 125.771 -3.011 RESID 12 (F): HA 4.671 4.671 4.658 0.013 RESID 12 (F): C 175.440 175.440 174.974 0.466 RESID 12 (F): CA 58.580 58.580 57.696 0.884 RESID 12 (F): CB 39.940 39.940 39.119 0.821 RESID 12 (F): H 8.298 8.298 8.406 -0.108 RESID 13 (H): N 120.600 120.600 123.752 -3.152 RESID 13 (H): HA 4.615 4.615 4.912 -0.297 RESID 13 (H): C 174.530 174.530 174.925 -0.395 RESID 13 (H): CA 55.610 55.610 54.848 0.762 RESID 13 (H): CB 31.000 31.000 33.783 -2.783 RESID 13 (H): H 8.243 8.243 8.410 -0.167 RESID 14 (R): N 122.290 122.290 123.492 -1.202 RESID 14 (R): HA 4.219 4.219 4.527 -0.308 RESID 14 (R): C 176.070 176.070 176.006 0.064 RESID 14 (R): CA 56.580 56.580 55.663 0.917 RESID 14 (R): CB 30.790 30.790 29.805 0.985 RESID 14 (R): H 8.320 8.320 8.780 -0.460 RESID 15 (F): N 120.220 120.220 128.474 -8.254 RESID 15 (F): HA 4.696 4.696 4.737 -0.041 RESID 15 (F): C 175.550 175.550 174.919 0.631 RESID 15 (F): CA 57.630 57.630 58.036 -0.406 RESID 15 (F): CB 39.920 39.920 38.926 0.994 RESID 15 (F): H 8.409 8.409 8.710 -0.301 RESID 16 (D): N 121.370 121.370 128.304 -6.934 RESID 16 (D): HA 4.551 4.551 4.375 0.176 RESID 16 (D): C 176.590 176.590 176.219 0.371 RESID 16 (D): CA 54.180 54.180 55.545 -1.365 RESID 16 (D): CB 41.410 41.410 41.413 -0.003 RESID 16 (D): H 8.397 8.397 8.293 0.104 RESID 17 (K): N 119.880 119.880 118.901 0.979 RESID 17 (K): HA 4.167 4.167 4.162 0.005 RESID 17 (K): C 176.550 176.550 177.142 -0.592 RESID 17 (K): CA 57.110 57.110 57.527 -0.417 RESID 17 (K): CB 32.420 32.420 33.590 -1.170 RESID 17 (K): H 8.188 8.188 8.504 -0.316 RESID 18 (H): N 118.390 118.390 116.256 2.134 RESID 18 (H): HA 4.650 4.650 4.684 -0.034 RESID 18 (H): C 175.020 175.020 174.850 0.170 RESID 18 (H): CA 56.260 56.260 56.556 -0.296 RESID 18 (H): CB 30.010 30.010 30.741 -0.731 RESID 18 (H): H 8.339 8.339 8.065 0.274 RESID 19 (N): N 118.700 118.700 116.207 2.493 RESID 19 (N): HA 4.672 4.672 4.754 -0.082 RESID 19 (N): C 175.170 175.170 173.803 1.367 RESID 19 (N): CA 53.800 53.800 52.744 1.056 RESID 19 (N): CB 38.730 38.730 40.682 -1.952 RESID 19 (N): H 8.287 8.287 7.873 0.414 RESID 20 (M): N 120.140 120.140 115.589 4.551 RESID 20 (M): HA 4.475 4.475 4.174 0.301 RESID 20 (M): C 176.470 176.470 173.661 2.809 RESID 20 (M): CA 55.640 55.640 56.267 -0.627 RESID 20 (M): CB 33.500 33.500 30.946 2.554 RESID 20 (M): H 8.495 8.495 8.746 -0.251 RESID 21 (E): N 120.920 120.920 117.265 3.655 RESID 21 (E): HA 4.201 4.201 4.726 -0.525 RESID 21 (E): C 176.380 176.380 173.712 2.668 RESID 21 (E): CA 57.330 57.330 55.620 1.710 RESID 21 (E): CB 30.080 30.080 32.110 -2.030 RESID 21 (E): H 8.450 8.450 8.078 0.372 RESID 22 (H): N 119.650 119.650 126.673 -7.023 RESID 22 (H): HA 4.687 4.687 4.986 -0.299 RESID 22 (H): C 174.470 174.470 173.282 1.188 RESID 22 (H): CA 55.980 55.980 54.852 1.128 RESID 22 (H): CB 30.530 30.530 30.398 0.132 RESID 22 (H): H 8.334 8.334 8.266 0.068 RESID 23 (I): N 121.910 121.910 124.906 -2.996 RESID 23 (I): HA 4.151 4.151 4.253 -0.102 RESID 23 (I): C 175.870 175.870 174.067 1.803 RESID 23 (I): CA 61.170 61.170 58.911 2.259 RESID 23 (I): CB 38.850 38.850 38.452 0.398 RESID 23 (I): H 7.782 7.782 8.011 -0.229 RESID 24 (C): N 124.920 124.920 127.229 -2.309 RESID 24 (C): HA 4.794 4.794 4.762 0.032 RESID 24 (C): CA 53.130 53.130 56.891 -3.761 RESID 24 (C): CB 42.470 42.470 28.327 14.143 RESID 24 (C): H 8.697 8.697 8.345 0.352 RESID 25 (P): HA 4.730 4.730 4.377 0.353 RESID 26 (P): HA 4.754 4.754 4.416 0.338 RESID 26 (P): C 175.820 175.820 175.813 0.007 RESID 26 (P): CA 62.580 62.580 63.086 -0.506 RESID 26 (P): CB 32.590 32.590 32.493 0.097 RESID 27 (M): N 120.580 120.580 122.663 -2.083 RESID 27 (M): HA 5.180 5.180 5.305 -0.125 RESID 27 (M): C 174.810 174.810 175.487 -0.677 RESID 27 (M): CA 53.270 53.270 53.327 -0.057 RESID 27 (M): CB 34.580 34.580 33.388 1.192 RESID 27 (M): H 9.055 9.055 8.859 0.196 RESID 28 (V): N 122.030 122.030 123.790 -1.760 RESID 28 (V): HA 5.093 5.093 4.888 0.205 RESID 28 (V): C 175.710 175.710 174.776 0.934 RESID 28 (V): CA 60.650 60.650 61.616 -0.966 RESID 28 (V): CB 35.470 35.470 34.465 1.005 RESID 28 (V): H 8.575 8.575 8.523 0.052 RESID 29 (I): N 129.440 129.440 127.054 2.386 RESID 29 (I): HA 4.366 4.366 4.474 -0.108 RESID 29 (I): C 176.490 176.490 174.800 1.690 RESID 29 (I): CA 61.260 61.260 60.010 1.250 RESID 29 (I): CB 37.960 37.960 39.513 -1.553 RESID 29 (I): H 9.200 9.200 9.098 0.102 RESID 30 (G): N 112.580 112.580 114.356 -1.776 RESID 30 (G): C 175.350 175.350 173.704 1.646 RESID 30 (G): CA 46.110 46.110 44.654 1.456 RESID 30 (G): H 8.525 8.525 8.708 -0.183 RESID 31 (D): N 121.320 121.320 121.211 0.109 RESID 31 (D): HA 4.103 4.103 4.694 -0.591 RESID 31 (D): C 175.530 175.530 175.746 -0.216 RESID 31 (D): CA 55.530 55.530 53.683 1.847 RESID 31 (D): CB 39.620 39.620 41.470 -1.850 RESID 31 (D): H 9.133 9.133 8.015 1.118 RESID 32 (R): N 117.600 117.600 120.682 -3.082 RESID 32 (R): HA 5.031 5.031 4.935 0.096 RESID 32 (R): C 177.060 177.060 175.813 1.247 RESID 32 (R): CA 52.790 52.790 53.810 -1.020 RESID 32 (R): CB 34.650 34.650 32.752 1.898 RESID 32 (R): H 9.529 9.529 7.807 1.722 RESID 33 (S): N 116.150 116.150 118.018 -1.868 RESID 33 (S): HA 4.819 4.819 5.356 -0.537 RESID 33 (S): C 174.290 174.290 175.728 -1.438 RESID 33 (S): CA 58.130 58.130 57.600 0.530 RESID 33 (S): CB 64.530 64.530 64.686 -0.156 RESID 33 (S): H 8.400 8.400 8.719 -0.319 RESID 34 (Y): N 122.110 122.110 122.359 -0.249 RESID 34 (Y): HA 3.385 3.385 3.617 -0.232 RESID 34 (Y): C 176.280 176.280 176.934 -0.654 RESID 34 (Y): CA 63.060 63.060 63.538 -0.478 RESID 34 (Y): CB 38.350 38.350 38.362 -0.013 RESID 34 (Y): H 9.456 9.456 8.943 0.513 RESID 35 (D): N 114.640 114.640 118.328 -3.688 RESID 35 (D): HA 4.066 4.066 4.329 -0.263 RESID 35 (D): C 179.460 179.460 178.239 1.221 RESID 35 (D): CA 57.380 57.380 57.118 0.262 RESID 35 (D): CB 39.840 39.840 40.462 -0.622 RESID 35 (D): H 8.611 8.611 8.558 0.053 RESID 36 (I): N 120.860 120.860 120.381 0.479 RESID 36 (I): HA 3.848 3.848 3.761 0.087 RESID 36 (I): C 178.000 178.000 177.591 0.409 RESID 36 (I): CA 62.660 62.660 64.203 -1.543 RESID 36 (I): CB 36.700 36.700 37.846 -1.146 RESID 36 (I): H 7.298 7.298 7.306 -0.008 RESID 37 (A): N 123.260 123.260 123.706 -0.446 RESID 37 (A): HA 3.732 3.732 3.941 -0.209 RESID 37 (A): C 179.720 179.720 179.316 0.404 RESID 37 (A): CA 55.720 55.720 55.422 0.298 RESID 37 (A): CB 17.980 17.980 18.299 -0.319 RESID 37 (A): H 8.906 8.906 8.653 0.253 RESID 38 (M): N 114.900 114.900 117.011 -2.111 RESID 38 (M): HA 4.282 4.282 4.025 0.257 RESID 38 (M): C 178.940 178.940 178.297 0.643 RESID 38 (M): CA 55.940 55.940 59.099 -3.159 RESID 38 (M): CB 29.570 29.570 32.483 -2.913 RESID 38 (M): H 8.237 8.237 7.747 0.490 RESID 39 (E): N 120.020 120.020 120.955 -0.935 RESID 39 (E): HA 4.101 4.101 3.937 0.164 RESID 39 (E): C 180.880 180.880 178.754 2.126 RESID 39 (E): CA 59.630 59.630 59.434 0.196 RESID 39 (E): CB 29.050 29.050 29.909 -0.859 RESID 39 (E): H 7.517 7.517 8.136 -0.619 RESID 40 (I): N 122.000 122.000 120.669 1.331 RESID 40 (I): HA 3.710 3.710 3.786 -0.076 RESID 40 (I): C 177.890 177.890 177.535 0.355 RESID 40 (I): CA 65.240 65.240 64.076 1.164 RESID 40 (I): CB 36.900 36.900 38.194 -1.294 RESID 40 (I): H 8.220 8.220 8.270 -0.050 RESID 41 (V): N 120.760 120.760 120.008 0.752 RESID 41 (V): HA 3.386 3.386 3.468 -0.082 RESID 41 (V): C 179.090 179.090 177.549 1.541 RESID 41 (V): CA 67.860 67.860 67.068 0.792 RESID 41 (V): CB 31.330 31.330 31.309 0.021 RESID 41 (V): H 8.737 8.737 7.800 0.937 RESID 42 (N): N 119.950 119.950 118.264 1.686 RESID 42 (N): HA 4.607 4.607 4.515 0.092 RESID 42 (N): C 178.080 178.080 177.727 0.353 RESID 42 (N): CA 55.880 55.880 56.177 -0.297 RESID 42 (N): CB 37.490 37.490 38.538 -1.048 RESID 42 (N): H 8.542 8.542 8.488 0.054 RESID 43 (G): N 112.070 112.070 109.171 2.899 RESID 43 (G): C 176.070 176.070 176.165 -0.095 RESID 43 (G): CA 47.590 47.590 47.087 0.503 RESID 43 (G): H 8.387 8.387 8.238 0.149 RESID 44 (V): N 122.900 122.900 122.178 0.722 RESID 44 (V): HA 3.527 3.527 3.544 -0.017 RESID 44 (V): C 176.700 176.700 177.048 -0.348 RESID 44 (V): CA 66.840 66.840 66.549 0.290 RESID 44 (V): CB 31.250 31.250 31.475 -0.225 RESID 44 (V): H 9.078 9.078 8.060 1.018 RESID 45 (D): N 119.070 119.070 120.092 -1.022 RESID 45 (D): HA 4.192 4.192 4.278 -0.086 RESID 45 (D): C 176.540 176.540 178.591 -2.051 RESID 45 (D): CA 58.490 58.490 58.301 0.189 RESID 45 (D): CB 42.940 42.940 40.981 1.959 RESID 45 (D): H 7.745 7.745 8.602 -0.857 RESID 46 (R): N 115.750 115.750 118.568 -2.818 RESID 46 (R): HA 3.994 3.994 4.218 -0.224 RESID 46 (R): C 179.760 179.760 179.057 0.703 RESID 46 (R): CA 59.630 59.630 58.607 1.023 RESID 46 (R): CB 30.190 30.190 30.429 -0.239 RESID 46 (R): H 7.557 7.557 8.044 -0.487 RESID 47 (V): N 118.740 118.740 119.989 -1.249 RESID 47 (V): HA 3.912 3.912 3.863 0.049 RESID 47 (V): C 179.150 179.150 177.446 1.704 RESID 47 (V): CA 66.040 66.040 65.436 0.604 RESID 47 (V): CB 31.770 31.770 31.888 -0.118 RESID 47 (V): H 8.187 8.187 7.631 0.556 RESID 48 (I): N 122.340 122.340 120.163 2.177 RESID 48 (I): HA 3.697 3.697 3.844 -0.147 RESID 48 (I): C 178.130 178.130 178.026 0.104 RESID 48 (I): CA 66.640 66.640 65.571 1.069 RESID 48 (I): CB 36.630 36.630 37.506 -0.876 RESID 48 (I): H 8.786 8.786 8.578 0.208 RESID 49 (K): N 116.860 116.860 119.892 -3.032 RESID 49 (K): HA 4.059 4.059 4.206 -0.147 RESID 49 (K): C 178.120 178.120 176.787 1.333 RESID 49 (K): CA 60.270 60.270 59.155 1.115 RESID 49 (K): CB 33.100 33.100 32.249 0.851 RESID 49 (K): H 7.785 7.785 8.549 -0.764 RESID 50 (A): N 117.520 117.520 121.578 -4.058 RESID 50 (A): HA 4.356 4.356 4.405 -0.049 RESID 50 (A): C 179.940 179.940 179.346 0.594 RESID 50 (A): CA 53.960 53.960 53.738 0.222 RESID 50 (A): CB 19.360 19.360 19.713 -0.353 RESID 50 (A): H 7.740 7.740 7.229 0.511 RESID 51 (S): N 111.860 111.860 114.719 -2.859 RESID 51 (S): HA 4.287 4.287 4.274 0.013 RESID 51 (S): C 172.840 172.840 174.357 -1.517 RESID 51 (S): CA 60.610 60.610 60.531 0.080 RESID 51 (S): CB 64.500 64.500 63.837 0.663 RESID 51 (S): H 7.957 7.957 8.382 -0.425 RESID 52 (F): N 116.210 116.210 116.621 -0.411 RESID 52 (F): HA 4.777 4.777 4.633 0.144 RESID 52 (F): C 174.210 174.210 174.453 -0.243 RESID 52 (F): CA 56.290 56.290 56.463 -0.173 RESID 52 (F): CB 42.580 42.580 41.523 1.057 RESID 52 (F): H 7.901 7.901 7.901 0.000 RESID 53 (N): N 117.890 117.890 120.332 -2.442 RESID 53 (N): HA 4.902 4.902 4.823 0.079 RESID 53 (N): C 175.120 175.120 173.642 1.478 RESID 53 (N): CA 53.950 53.950 52.649 1.301 RESID 53 (N): CB 37.550 37.550 38.719 -1.169 RESID 53 (N): H 8.205 8.205 8.925 -0.720 RESID 54 (A): N 125.300 125.300 127.729 -2.429 RESID 54 (A): HA 5.441 5.441 4.941 0.500 RESID 54 (A): C 176.800 176.800 176.446 0.354 RESID 54 (A): CA 51.560 51.560 50.576 0.984 RESID 54 (A): CB 24.080 24.080 21.651 2.429 RESID 54 (A): H 8.246 8.246 8.107 0.139 RESID 55 (S): N 115.850 115.850 119.025 -3.175 RESID 55 (S): HA 4.789 4.789 4.996 -0.207 RESID 55 (S): C 172.830 172.830 173.311 -0.481 RESID 55 (S): CA 57.200 57.200 56.809 0.391 RESID 55 (S): CB 65.460 65.460 64.329 1.131 RESID 55 (S): H 8.606 8.606 8.938 -0.332 RESID 56 (V): N 121.700 121.700 127.157 -5.457 RESID 56 (V): HA 4.794 4.794 4.356 0.438 RESID 56 (V): C 173.160 173.160 174.987 -1.827 RESID 56 (V): CA 60.010 60.010 60.514 -0.504 RESID 56 (V): CB 35.570 35.570 33.558 2.012 RESID 56 (V): H 8.648 8.648 8.735 -0.087 RESID 57 (E): N 126.130 126.130 129.239 -3.109 RESID 57 (E): HA 4.512 4.512 4.698 -0.186 RESID 57 (E): C 174.090 174.090 175.138 -1.048 RESID 57 (E): CA 54.550 54.550 54.404 0.146 RESID 57 (E): CB 33.910 33.910 31.768 2.142 RESID 57 (E): H 8.122 8.122 9.059 -0.937 RESID 58 (E): N 124.740 124.740 125.282 -0.542 RESID 58 (E): HA 4.687 4.687 4.750 -0.063 RESID 58 (E): C 175.410 175.410 175.549 -0.139 RESID 58 (E): CA 55.990 55.990 56.026 -0.036 RESID 58 (E): CB 30.330 30.330 30.991 -0.662 RESID 58 (E): H 8.610 8.610 8.724 -0.114 RESID 59 (L): N 126.780 126.780 125.696 1.084 RESID 59 (L): HA 4.711 4.711 4.652 0.059 RESID 59 (L): C 175.970 175.970 175.820 0.150 RESID 59 (L): CA 53.780 53.780 53.256 0.524 RESID 59 (L): CB 45.320 45.320 45.805 -0.485 RESID 59 (L): H 8.259 8.259 8.858 -0.599 RESID 60 (E): N 119.810 119.810 118.754 1.056 RESID 60 (E): HA 4.348 4.348 4.538 -0.190 RESID 60 (E): C 177.560 177.560 176.214 1.346 RESID 60 (E): CA 57.340 57.340 55.185 2.155 RESID 60 (E): CB 30.260 30.260 31.129 -0.869 RESID 60 (E): H 8.258 8.258 8.283 -0.025 RESID 61 (G): N 117.720 117.720 111.220 6.500 RESID 61 (G): C 174.320 174.320 174.422 -0.102 RESID 61 (G): CA 44.570 44.570 44.347 0.223 RESID 61 (G): H 8.726 8.726 8.525 0.201 RESID 62 (E): N 121.700 121.700 119.430 2.270 RESID 62 (E): HA 4.531 4.531 4.267 0.264 RESID 62 (E): C 177.690 177.690 176.602 1.088 RESID 62 (E): CA 55.550 55.550 56.393 -0.843 RESID 62 (E): CB 31.300 31.300 30.477 0.823 RESID 62 (E): H 9.337 9.337 8.691 0.646 RESID 63 (D): N 120.760 120.760 119.465 1.295 RESID 63 (D): HA 4.330 4.330 4.463 -0.133 RESID 63 (D): C 178.080 178.080 178.199 -0.119 RESID 63 (D): CA 57.930 57.930 57.490 0.440 RESID 63 (D): CB 40.770 40.770 41.035 -0.265 RESID 63 (D): H 8.632 8.632 8.579 0.053 RESID 64 (C): N 113.520 113.520 116.620 -3.100 RESID 64 (C): HA 4.432 4.432 4.530 -0.098 RESID 64 (C): C 173.700 173.700 174.445 -0.745 RESID 64 (C): CA 57.170 57.170 59.185 -2.015 RESID 64 (C): CB 41.210 41.210 26.115 15.095 RESID 64 (C): H 7.962 7.962 8.348 -0.386 RESID 65 (D): N 120.200 120.200 118.586 1.614 RESID 65 (D): HA 5.190 5.190 4.814 0.376 RESID 65 (D): C 176.540 176.540 176.696 -0.156 RESID 65 (D): CA 54.310 54.310 54.434 -0.124 RESID 65 (D): CB 41.150 41.150 42.220 -1.070 RESID 65 (D): H 7.936 7.936 7.724 0.212 RESID 66 (V): N 122.070 122.070 118.833 3.237 RESID 66 (V): HA 4.267 4.267 4.314 -0.047 RESID 66 (V): C 176.000 176.000 175.677 0.323 RESID 66 (V): CA 63.190 63.190 63.081 0.109 RESID 66 (V): CB 32.430 32.430 33.740 -1.310 RESID 66 (V): H 9.431 9.431 9.098 0.333 RESID 67 (L): N 119.700 119.700 119.077 0.623 RESID 67 (L): HA 4.639 4.639 4.696 -0.057 RESID 67 (L): C 174.400 174.400 173.750 0.650 RESID 67 (L): CA 55.100 55.100 55.076 0.024 RESID 67 (L): CB 46.020 46.020 46.533 -0.513 RESID 67 (L): H 7.625 7.625 7.695 -0.070 RESID 68 (Y): N 126.330 126.330 124.568 1.762 RESID 68 (Y): HA 5.850 5.850 5.566 0.284 RESID 68 (Y): C 173.460 173.460 173.621 -0.161 RESID 68 (Y): CA 54.660 54.660 55.641 -0.981 RESID 68 (Y): CB 38.140 38.140 42.227 -4.087 RESID 68 (Y): H 9.086 9.086 8.631 0.455 RESID 69 (R): N 127.440 127.440 126.288 1.152 RESID 69 (R): HA 4.860 4.860 5.166 -0.306 RESID 69 (R): C 173.030 173.030 174.835 -1.805 RESID 69 (R): CA 54.430 54.430 54.853 -0.423 RESID 69 (R): CB 35.030 35.030 34.592 0.438 RESID 69 (R): H 9.569 9.569 9.519 0.050 RESID 70 (K): N 122.850 122.850 124.794 -1.944 RESID 70 (K): HA 5.005 5.005 5.291 -0.286 RESID 70 (K): C 175.830 175.830 175.368 0.462 RESID 70 (K): CA 54.690 54.690 55.624 -0.935 RESID 70 (K): CB 36.040 36.040 34.250 1.790 RESID 70 (K): H 8.612 8.612 9.149 -0.537 RESID 71 (Y): N 129.420 129.420 126.333 3.087 RESID 71 (Y): HA 5.302 5.302 5.153 0.149 RESID 71 (Y): C 175.710 175.710 176.015 -0.305 RESID 71 (Y): CA 56.960 56.960 57.058 -0.098 RESID 71 (Y): CB 40.330 40.330 38.890 1.440 RESID 71 (Y): H 9.762 9.762 9.475 0.287 RESID 72 (T): N 119.820 119.820 123.392 -3.572 RESID 72 (T): HA 4.707 4.707 4.756 -0.049 RESID 72 (T): C 173.860 173.860 173.488 0.372 RESID 72 (T): CA 63.250 63.250 63.025 0.225 RESID 72 (T): CB 69.370 69.370 69.105 0.265 RESID 72 (T): H 8.845 8.845 9.370 -0.525 RESID 73 (L): N 125.420 125.420 127.861 -2.441 RESID 73 (L): HA 5.129 5.129 5.579 -0.450 RESID 73 (L): C 175.760 175.760 175.613 0.147 RESID 73 (L): CA 54.080 54.080 52.588 1.492 RESID 73 (L): CB 45.350 45.350 44.066 1.284 RESID 73 (L): H 8.929 8.929 9.379 -0.450 RESID 74 (E): N 120.090 120.090 121.413 -1.323 RESID 74 (E): HA 5.214 5.214 5.107 0.107 RESID 74 (E): C 175.400 175.400 175.333 0.067 RESID 74 (E): CA 55.740 55.740 55.538 0.202 RESID 74 (E): CB 33.040 33.040 32.578 0.462 RESID 74 (E): H 8.311 8.311 8.910 -0.599 RESID 75 (K): N 124.230 124.230 128.805 -4.575 RESID 75 (K): HA 4.473 4.473 4.623 -0.150 RESID 75 (K): C 175.380 175.380 176.394 -1.014 RESID 75 (K): CA 57.060 57.060 54.093 2.967 RESID 75 (K): CB 35.740 35.740 32.232 3.508 RESID 75 (K): H 8.691 8.691 9.060 -0.369 RESID 76 (E): N 127.760 127.760 125.876 1.884 RESID 76 (E): HA 3.903 3.903 3.997 -0.094 RESID 76 (E): C 176.190 176.190 176.189 0.001 RESID 76 (E): CA 57.450 57.450 57.328 0.122 RESID 76 (E): CB 27.830 27.830 27.730 0.100 RESID 76 (E): H 9.556 9.556 8.909 0.647 RESID 77 (G): N 106.560 106.560 108.896 -2.336 RESID 77 (G): C 174.320 174.320 174.181 0.139 RESID 77 (G): CA 45.640 45.640 44.749 0.891 RESID 77 (G): H 8.928 8.928 8.384 0.544 RESID 78 (K): N 121.600 121.600 124.570 -2.970 RESID 78 (K): HA 4.585 4.585 4.370 0.215 RESID 78 (K): C 175.240 175.240 175.118 0.122 RESID 78 (K): CA 55.380 55.380 55.420 -0.040 RESID 78 (K): CB 33.490 33.490 32.444 1.046 RESID 78 (K): H 8.015 8.015 7.875 0.140 RESID 79 (K): N 120.990 120.990 123.136 -2.146 RESID 79 (K): HA 5.199 5.199 5.053 0.146 RESID 79 (K): C 176.150 176.150 175.378 0.772 RESID 79 (K): CA 55.070 55.070 54.289 0.781 RESID 79 (K): CB 35.080 35.080 34.627 0.453 RESID 79 (K): H 8.438 8.438 7.822 0.616 RESID 80 (G): N 107.840 107.840 110.378 -2.538 RESID 80 (G): C 170.430 170.430 171.603 -1.173 RESID 80 (G): CA 45.260 45.260 45.254 0.006 RESID 80 (G): H 8.391 8.391 8.496 -0.105 RESID 81 (I): N 120.670 120.670 118.327 2.343 RESID 81 (I): HA 5.282 5.282 5.234 0.049 RESID 81 (I): C 175.210 175.210 174.618 0.592 RESID 81 (I): CA 58.640 58.640 59.362 -0.722 RESID 81 (I): CB 42.420 42.420 42.059 0.361 RESID 81 (I): H 8.623 8.623 8.983 -0.360 RESID 82 (V): N 121.970 121.970 124.326 -2.356 RESID 82 (V): HA 4.714 4.714 4.710 0.004 RESID 82 (V): C 174.230 174.230 175.057 -0.827 RESID 82 (V): CA 61.010 61.010 60.454 0.556 RESID 82 (V): CB 35.260 35.260 32.607 2.653 RESID 82 (V): H 8.967 8.967 9.064 -0.097 RESID 83 (H): N 129.690 129.690 128.046 1.644 RESID 83 (H): HA 5.219 5.219 5.289 -0.070 RESID 83 (H): C 174.960 174.960 174.634 0.326 RESID 83 (H): CA 55.440 55.440 54.592 0.848 RESID 83 (H): CB 32.240 32.240 30.588 1.652 RESID 83 (H): H 8.960 8.960 9.361 -0.401 RESID 84 (V): N 125.620 125.620 127.247 -1.627 RESID 84 (V): HA 5.126 5.126 4.597 0.529 RESID 84 (V): C 174.590 174.590 174.741 -0.151 RESID 84 (V): CA 62.230 62.230 61.955 0.275 RESID 84 (V): CB 34.020 34.020 32.393 1.627 RESID 84 (V): H 9.834 9.834 9.381 0.453 RESID 85 (K): N 125.370 125.370 127.329 -1.959 RESID 85 (K): HA 5.464 5.464 5.228 0.236 RESID 85 (K): C 174.890 174.890 175.241 -0.351 RESID 85 (K): CA 54.210 54.210 54.303 -0.094 RESID 85 (K): CB 36.430 36.430 35.985 0.445 RESID 85 (K): H 9.517 9.517 9.121 0.396 RESID 86 (L): N 123.830 123.830 123.740 0.090 RESID 86 (L): HA 5.147 5.147 4.729 0.418 RESID 86 (L): C 174.760 174.760 175.756 -0.996 RESID 86 (L): CA 54.210 54.210 53.922 0.288 RESID 86 (L): CB 44.830 44.830 43.089 1.741 RESID 86 (L): H 8.400 8.400 9.036 -0.636 RESID 87 (R): N 128.610 128.610 123.016 5.594 RESID 87 (R): HA 5.473 5.473 4.811 0.662 RESID 87 (R): C 176.130 176.130 175.269 0.861 RESID 87 (R): CA 54.970 54.970 54.395 0.575 RESID 87 (R): CB 34.230 34.230 33.738 0.492 RESID 87 (R): H 9.647 9.647 9.444 0.203 RESID 88 (K): N 122.810 122.810 121.576 1.234 RESID 88 (K): HA 4.138 4.138 4.401 -0.263 RESID 88 (K): C 174.890 174.890 175.240 -0.350 RESID 88 (K): CA 56.330 56.330 55.172 1.158 RESID 88 (K): CB 34.310 34.310 32.818 1.492 RESID 88 (K): H 8.510 8.510 8.518 -0.008 RESID 89 (I): N 120.880 120.880 128.263 -7.383 RESID 89 (I): HA 4.631 4.631 4.438 0.193 RESID 89 (I): C 176.400 176.400 174.328 2.072 RESID 89 (I): CA 60.670 60.670 60.896 -0.226 RESID 89 (I): CB 36.720 36.720 37.681 -0.961 RESID 89 (I): H 7.470 7.470 8.235 -0.765 RESID 90 (T): N 116.610 116.610 121.956 -5.346 RESID 90 (T): HA 4.700 4.700 4.642 0.058 RESID 90 (T): CA 59.100 59.100 60.423 -1.323 RESID 90 (T): CB 72.600 72.600 71.710 0.890 RESID 90 (T): H 7.701 7.701 8.293 -0.592 RESID 91 (E): HA 4.030 4.030 4.077 -0.047 RESID 91 (E): C 177.100 177.100 176.318 0.782 RESID 91 (E): CA 59.640 59.640 58.788 0.852 RESID 91 (E): CB 29.050 29.050 28.494 0.556 RESID 92 (N): N 113.650 113.650 115.496 -1.846 RESID 92 (N): HA 4.700 4.700 4.712 -0.012 RESID 92 (N): C 174.100 174.100 174.575 -0.475 RESID 92 (N): CA 53.490 53.490 54.044 -0.554 RESID 92 (N): CB 39.270 39.270 39.197 0.073 RESID 92 (N): H 7.915 7.915 8.050 -0.135 RESID 93 (C): N 120.190 120.190 119.937 0.253 RESID 93 (C): HA 5.076 5.076 4.952 0.124 RESID 93 (C): CA 52.610 52.610 56.471 -3.861 RESID 93 (C): CB 42.090 42.090 30.121 11.969 RESID 93 (C): H 7.514 7.514 7.645 -0.131 RESID 94 (P): HA 4.790 4.790 4.762 0.028 RESID 95 (P): HA 4.500 4.500 4.511 -0.011 RESID 95 (P): C 177.770 177.770 176.250 1.520 RESID 95 (P): CA 62.740 62.740 62.377 0.363 RESID 95 (P): CB 32.100 32.100 32.392 -0.291 RESID 96 (V): N 123.600 123.600 119.432 4.168 RESID 96 (V): HA 3.947 3.947 4.043 -0.096 RESID 96 (V): C 175.780 175.780 175.554 0.226 RESID 96 (V): CA 62.100 62.100 62.234 -0.134 RESID 96 (V): CB 32.580 32.580 32.557 0.023 RESID 96 (V): H 9.071 9.071 8.571 0.500 RESID 97 (D): N 125.400 125.400 124.668 0.732 RESID 97 (D): HA 4.670 4.670 4.733 -0.063 RESID 97 (D): C 175.410 175.410 175.514 -0.104 RESID 97 (D): CA 54.010 54.010 53.505 0.505 RESID 97 (D): CB 41.580 41.580 41.532 0.048 RESID 97 (D): H 8.313 8.313 8.430 -0.117 RESID 98 (G): N 108.310 108.310 111.190 -2.880 RESID 98 (G): C 173.140 173.140 173.282 -0.142 RESID 98 (G): CA 45.270 45.270 44.849 0.421 RESID 98 (G): H 7.838 7.838 8.130 -0.292 RESID 99 (N): N 120.050 120.050 120.555 -0.505 RESID 99 (N): HA 5.182 5.182 4.620 0.562 RESID 99 (N): C 174.700 174.700 174.926 -0.226 RESID 99 (N): CA 53.120 53.120 53.416 -0.296 RESID 99 (N): CB 39.360 39.360 38.625 0.735 RESID 99 (N): H 8.685 8.685 8.231 0.454 RESID 100 (R): N 121.100 121.100 123.711 -2.611 RESID 100 (R): HA 4.909 4.909 4.546 0.363 RESID 100 (R): C 176.930 176.930 175.944 0.986 RESID 100 (R): CA 55.810 55.810 55.736 0.074 RESID 100 (R): CB 31.710 31.710 30.012 1.698 RESID 100 (R): H 8.502 8.502 8.091 0.411 RESID 101 (C): N 121.180 121.180 124.411 -3.231 RESID 101 (C): HA 4.706 4.706 4.395 0.311 RESID 101 (C): CA 55.270 55.270 58.910 -3.640 RESID 101 (C): H 8.607 8.607 8.596 0.011 RESID 102 (S): HA 4.565 4.565 4.379 0.186 RESID 102 (S): C 174.220 174.220 173.037 1.183 RESID 102 (S): CA 57.900 57.900 58.984 -1.084 RESID 102 (S): CB 63.700 63.700 61.785 1.915 RESID 103 (V): N 122.910 122.910 121.535 1.375 RESID 103 (V): HA 4.222 4.222 4.236 -0.014 RESID 103 (V): C 175.070 175.070 175.131 -0.061 RESID 103 (V): CA 62.440 62.440 60.826 1.614 RESID 103 (V): H 8.332 8.332 8.008 0.324 RESID 104 (L): N 125.940 125.940 123.547 2.393 RESID 104 (L): HA 4.413 4.413 4.542 -0.129 RESID 104 (L): C 177.220 177.220 176.282 0.938 RESID 104 (L): CA 55.930 55.930 55.248 0.682 RESID 104 (L): CB 42.890 42.890 42.541 0.348 RESID 104 (L): H 8.831 8.831 8.231 0.600 RESID 105 (E): N 120.540 120.540 119.222 1.318 RESID 105 (E): HA 4.411 4.411 4.634 -0.223 RESID 105 (E): C 175.400 175.400 176.999 -1.599 RESID 105 (E): CA 55.890 55.890 55.022 0.868 RESID 105 (E): CB 30.460 30.460 30.951 -0.491 RESID 105 (E): H 8.070 8.070 7.993 0.077 RESID 106 (F): N 124.060 124.060 125.399 -1.339 RESID 106 (F): HA 4.061 4.061 4.103 -0.042 RESID 106 (F): C 175.880 175.880 176.469 -0.589 RESID 106 (F): CA 62.120 62.120 62.153 -0.033 RESID 106 (F): CB 39.670 39.670 39.173 0.497 RESID 106 (F): H 8.666 8.666 9.000 -0.334 RESID 107 (E): N 117.290 117.290 117.426 -0.136 RESID 107 (E): HA 3.886 3.886 3.752 0.134 RESID 107 (E): C 178.050 178.050 179.202 -1.152 RESID 107 (E): CA 59.360 59.360 59.616 -0.256 RESID 107 (E): CB 29.330 29.330 29.018 0.312 RESID 107 (E): H 8.932 8.932 8.802 0.130 RESID 108 (R): N 117.240 117.240 118.915 -1.675 RESID 108 (R): HA 4.308 4.308 4.192 0.116 RESID 108 (R): C 177.930 177.930 177.492 0.438 RESID 108 (R): CA 57.120 57.120 58.117 -0.997 RESID 108 (R): CB 31.110 31.110 30.654 0.456 RESID 108 (R): H 7.533 7.533 7.774 -0.241 RESID 109 (D): N 120.040 120.040 121.487 -1.447 RESID 109 (D): HA 4.600 4.600 4.324 0.276 RESID 109 (D): C 177.980 177.980 178.091 -0.111 RESID 109 (D): CA 56.810 56.810 57.761 -0.951 RESID 109 (D): CB 41.500 41.500 40.920 0.580 RESID 109 (D): H 8.295 8.295 8.245 0.050 RESID 110 (I): N 118.710 118.710 119.511 -0.801 RESID 110 (I): HA 3.794 3.794 3.560 0.234 RESID 110 (I): C 176.740 176.740 177.287 -0.547 RESID 110 (I): CA 61.850 61.850 63.427 -1.577 RESID 110 (I): CB 37.030 37.030 37.611 -0.581 RESID 110 (I): H 8.081 8.081 8.089 -0.008 RESID 111 (E): N 121.140 121.140 119.712 1.428 RESID 111 (E): HA 3.962 3.962 3.903 0.059 RESID 111 (E): C 177.400 177.400 178.737 -1.337 RESID 111 (E): CA 59.600 59.600 59.615 -0.015 RESID 111 (E): CB 29.300 29.300 29.246 0.054 RESID 111 (E): H 7.558 7.558 7.830 -0.272 RESID 112 (C): N 117.380 117.380 119.940 -2.560 RESID 112 (C): HA 4.103 4.103 4.213 -0.110 RESID 112 (C): C 176.570 176.570 177.150 -0.580 RESID 112 (C): CA 59.290 59.290 63.057 -3.767 RESID 112 (C): CB 41.910 41.910 26.206 15.704 RESID 112 (C): H 7.739 7.739 8.053 -0.314 RESID 113 (I): N 118.520 118.520 120.762 -2.242 RESID 113 (I): HA 3.833 3.833 3.730 0.103 RESID 113 (I): C 177.220 177.220 178.385 -1.165 RESID 113 (I): CA 63.410 63.410 63.814 -0.404 RESID 113 (I): CB 37.430 37.430 36.413 1.017 RESID 113 (I): H 7.682 7.682 8.196 -0.514 RESID 114 (V): N 120.390 120.390 120.514 -0.124 RESID 114 (V): HA 3.468 3.468 3.492 -0.024 RESID 114 (V): C 177.970 177.970 177.721 0.249 RESID 114 (V): CA 67.960 67.960 67.482 0.478 RESID 114 (V): CB 31.730 31.730 31.156 0.574 RESID 114 (V): H 7.765 7.765 8.377 -0.612 RESID 115 (K): N 118.840 118.840 119.690 -0.850 RESID 115 (K): HA 4.129 4.129 3.994 0.135 RESID 115 (K): C 178.870 178.870 178.909 -0.039 RESID 115 (K): CA 59.300 59.300 59.735 -0.435 RESID 115 (K): CB 31.910 31.910 32.043 -0.133 RESID 115 (K): H 8.314 8.314 8.368 -0.054 RESID 116 (A): N 121.000 121.000 122.524 -1.524 RESID 116 (A): HA 4.226 4.226 4.046 0.180 RESID 116 (A): C 181.600 181.600 179.406 2.194 RESID 116 (A): CA 55.320 55.320 54.980 0.340 RESID 116 (A): CB 18.650 18.650 18.353 0.297 RESID 116 (A): H 7.427 7.427 7.738 -0.311 RESID 117 (I): N 120.090 120.090 119.112 0.978 RESID 117 (I): HA 3.313 3.313 3.478 -0.165 RESID 117 (I): C 177.630 177.630 177.813 -0.183 RESID 117 (I): CA 66.510 66.510 65.748 0.762 RESID 117 (I): CB 37.860 37.860 37.578 0.282 RESID 117 (I): H 8.121 8.121 8.084 0.037 RESID 118 (E): N 119.300 119.300 119.125 0.175 RESID 118 (E): HA 3.886 3.886 3.982 -0.096 RESID 118 (E): C 179.850 179.850 179.311 0.539 RESID 118 (E): CA 60.760 60.760 59.876 0.884 RESID 118 (E): CB 29.650 29.650 29.026 0.624 RESID 118 (E): H 8.657 8.657 8.574 0.083 RESID 119 (E): N 119.080 119.080 119.875 -0.795 RESID 119 (E): HA 4.068 4.068 4.170 -0.102 RESID 119 (E): C 178.670 178.670 178.908 -0.238 RESID 119 (E): CA 59.390 59.390 59.080 0.310 RESID 119 (E): CB 29.720 29.720 29.480 0.240 RESID 119 (E): H 8.596 8.596 8.013 0.583 RESID 120 (C): N 117.950 117.950 118.788 -0.838 RESID 120 (C): HA 4.442 4.442 4.414 0.028 RESID 120 (C): C 177.280 177.280 177.697 -0.417 RESID 120 (C): CA 58.480 58.480 61.793 -3.313 RESID 120 (C): CB 39.420 39.420 26.043 13.377 RESID 120 (C): H 7.686 7.686 7.809 -0.123 RESID 121 (L): N 118.000 118.000 120.043 -2.043 RESID 121 (L): HA 4.021 4.021 4.210 -0.189 RESID 121 (L): C 179.010 179.010 178.645 0.365 RESID 121 (L): CA 57.670 57.670 57.284 0.386 RESID 121 (L): CB 41.380 41.380 41.978 -0.598 RESID 121 (L): H 8.194 8.194 8.419 -0.225 RESID 122 (A): N 119.940 119.940 118.551 1.389 RESID 122 (A): HA 4.226 4.226 4.154 0.072 RESID 122 (A): C 179.040 179.040 178.714 0.326 RESID 122 (A): CA 54.160 54.160 53.328 0.832 RESID 122 (A): CB 18.880 18.880 18.794 0.086 RESID 122 (A): H 7.974 7.974 8.064 -0.090 RESID 123 (K): N 117.940 117.940 119.207 -1.267 RESID 123 (K): HA 4.191 4.191 4.042 0.149 RESID 123 (K): C 177.770 177.770 177.156 0.614 RESID 123 (K): CA 57.710 57.710 56.896 0.814 RESID 123 (K): CB 32.570 32.570 32.816 -0.246 RESID 123 (K): H 7.774 7.774 7.463 0.311 RESID 124 (G): N 107.510 107.510 107.338 0.172 RESID 124 (G): C 174.290 174.290 172.940 1.350 RESID 124 (G): CA 46.060 46.060 44.594 1.466 RESID 124 (G): H 8.084 8.084 7.238 0.846 RESID 125 (E): N 120.170 120.170 120.704 -0.534 RESID 125 (E): HA 4.318 4.318 3.879 0.439 RESID 125 (E): C 176.940 176.940 175.028 1.912 RESID 125 (E): CA 56.780 56.780 56.132 0.648 RESID 125 (E): CB 30.760 30.760 28.105 2.655 RESID 125 (E): H 7.997 7.997 8.457 -0.460 RESID 126 (L): N 122.210 122.210 125.503 -3.293 RESID 126 (L): HA 4.310 4.310 4.695 -0.385 RESID 126 (L): C 177.320 177.320 174.902 2.418 RESID 126 (L): CA 55.940 55.940 53.535 2.405 RESID 126 (L): CB 42.540 42.540 46.117 -3.577 RESID 126 (L): H 8.218 8.218 7.773 0.445 RESID 127 (N): N 119.250 119.250 125.304 -6.054 RESID 127 (N): HA 4.694 4.694 5.324 -0.630 RESID 127 (N): C 175.720 175.720 174.477 1.243 RESID 127 (N): CA 53.930 53.930 52.480 1.450 RESID 127 (N): CB 38.970 38.970 38.462 0.508 RESID 127 (N): H 8.445 8.445 8.289 0.156 RESID 128 (S): N 116.060 116.060 119.373 -3.313 RESID 128 (S): HA 4.373 4.373 4.524 -0.151 RESID 128 (S): C 174.830 174.830 172.940 1.890 RESID 128 (S): CA 59.120 59.120 57.546 1.574 RESID 128 (S): CB 63.830 63.830 64.239 -0.409 RESID 128 (S): H 8.182 8.182 9.069 -0.887 RESID 129 (K): N 122.520 122.520 129.507 -6.987 RESID 129 (K): HA 4.358 4.358 4.309 0.049 RESID 129 (K): C 176.750 176.750 175.234 1.516 RESID 129 (K): CA 56.710 56.710 56.417 0.293 RESID 129 (K): CB 32.760 32.760 32.142 0.618 RESID 129 (K): H 8.154 8.154 8.623 -0.469 RESID 130 (L): N 122.340 122.340 125.770 -3.430 RESID 130 (L): HA 4.328 4.328 4.550 -0.222 RESID 130 (L): C 177.430 177.430 175.240 2.190 RESID 130 (L): CA 57.430 57.430 53.493 3.937 RESID 130 (L): CB 42.380 42.380 45.591 -3.211 RESID 130 (L): H 8.070 8.070 8.140 -0.070 RESID 131 (E): N 121.450 121.450 121.646 -0.196 RESID 131 (E): HA 4.295 4.295 4.501 -0.206 RESID 131 (E): C 176.920 176.920 176.311 0.609 RESID 131 (E): CA 56.690 56.690 56.268 0.422 RESID 131 (E): CB 30.380 30.380 29.305 1.075 RESID 131 (E): H 8.250 8.250 8.558 -0.308 RESID 132 (G): N 109.900 109.900 109.708 0.192 RESID 132 (G): C 173.770 173.770 172.885 0.885 RESID 132 (G): CA 45.290 45.290 45.501 -0.211 RESID 132 (G): H 8.334 8.334 7.964 0.370 RESID 133 (K): N 121.920 121.920 120.146 1.774 RESID 133 (K): HA 4.664 4.664 4.670 -0.006 RESID 133 (K): CA 54.150 54.150 54.564 -0.414 RESID 133 (K): CB 32.710 32.710 34.622 -1.912 RESID 133 (K): H 8.037 8.037 9.168 -1.131 RESID 134 (P): HA 4.451 4.451 4.632 -0.181 RESID 134 (P): C 176.670 176.670 175.747 0.923 RESID 134 (P): CA 62.940 62.940 63.368 -0.428 RESID 134 (P): CB 31.890 31.890 31.614 0.276 RESID 135 (I): N 122.710 122.710 125.819 -3.109 RESID 135 (I): HA 4.428 4.428 4.570 -0.142 RESID 135 (I): CA 58.770 58.770 57.029 1.741 RESID 135 (I): CB 38.640 38.640 39.564 -0.924 RESID 135 (I): H 8.227 8.227 8.063 0.164 RESID 136 (P): HA 4.372 4.372 4.279 0.093 RESID 136 (P): C 176.330 176.330 175.613 0.717 RESID 136 (P): CA 63.250 63.250 62.443 0.807 RESID 136 (P): CB 32.010 32.010 32.158 -0.148 RESID 137 (N): HA 4.941 4.941 4.876 0.065 RESID 137 (N): CA 51.270 51.270 50.836 0.434 RESID 137 (N): CB 38.670 38.670 40.087 -1.417 RESID 137 (N): H 8.383 8.383 8.052 0.331 RESID 138 (P): HA 4.404 4.404 4.371 0.033 RESID 138 (P): C 177.210 177.210 176.396 0.814 RESID 138 (P): CA 63.310 63.310 63.444 -0.134 RESID 138 (P): CB 32.100 32.100 31.926 0.174 RESID 139 (L): N 119.860 119.860 117.757 2.103 RESID 139 (L): HA 4.301 4.301 3.988 0.313 RESID 139 (L): C 177.640 177.640 175.649 1.991 RESID 139 (L): CA 55.610 55.610 54.906 0.704 RESID 139 (L): CB 41.540 41.540 40.537 1.003 RESID 139 (L): H 8.096 8.096 8.101 -0.005 RESID 140 (L): N 121.040 121.040 126.322 -5.282 RESID 140 (L): HA 4.315 4.315 4.722 -0.407 RESID 140 (L): C 177.840 177.840 174.914 2.926 RESID 140 (L): CA 55.370 55.370 54.194 1.176 RESID 140 (L): CB 42.390 42.390 43.233 -0.843 RESID 140 (L): H 7.749 7.749 9.048 -1.299 RESID 141 (G): N 108.960 108.960 111.303 -2.343 RESID 141 (G): C 174.380 174.380 172.343 2.037 RESID 141 (G): CA 45.650 45.650 45.621 0.029 RESID 141 (G): H 8.231 8.231 8.003 0.228 RESID 142 (L): N 121.470 121.470 119.422 2.048 RESID 142 (L): HA 4.336 4.336 4.671 -0.335 RESID 142 (L): C 177.390 177.390 175.055 2.335 RESID 142 (L): CA 55.630 55.630 54.513 1.117 RESID 142 (L): CB 42.600 42.600 45.793 -3.193 RESID 142 (L): H 8.004 8.004 8.589 -0.585 RESID 143 (D): N 120.770 120.770 126.586 -5.816 RESID 143 (D): HA 4.673 4.673 4.785 -0.112 RESID 143 (D): C 176.870 176.870 175.963 0.907 RESID 143 (D): CA 54.400 54.400 55.955 -1.555 RESID 143 (D): CB 41.170 41.170 41.125 0.045 RESID 143 (D): H 8.380 8.380 8.647 -0.267 RESID 144 (S): N 116.820 116.820 122.998 -6.178 RESID 144 (S): HA 4.413 4.413 4.805 -0.392 RESID 144 (S): C 175.300 175.300 174.319 0.981 RESID 144 (S): CA 59.190 59.190 57.101 2.089 RESID 144 (S): CB 63.770 63.770 63.314 0.456 RESID 144 (S): H 8.298 8.298 8.475 -0.177 RESID 145 (T): N 114.870 114.870 119.246 -4.376 RESID 145 (T): HA 4.419 4.419 4.089 0.330 RESID 145 (T): C 175.070 175.070 174.775 0.295 RESID 145 (T): CA 62.880 62.880 63.872 -0.992 RESID 145 (T): CB 69.710 69.710 69.243 0.467 RESID 145 (T): H 8.208 8.208 8.462 -0.254 RESID 146 (R): N 122.450 122.450 117.383 5.067 RESID 146 (R): HA 4.382 4.382 4.082 0.300 RESID 146 (R): C 176.570 176.570 175.798 0.772 RESID 146 (R): CA 56.350 56.350 56.317 0.033 RESID 146 (R): CB 30.620 30.620 29.428 1.192 RESID 146 (R): H 8.122 8.122 7.687 0.435 RESID 147 (T): N 113.830 113.830 117.363 -3.533 RESID 147 (T): HA 4.400 4.400 4.349 0.051 RESID 147 (T): C 175.200 175.200 174.338 0.862 RESID 147 (T): CA 62.110 62.110 62.366 -0.256 RESID 147 (T): CB 69.950 69.950 68.391 1.559 RESID 147 (T): H 8.039 8.039 8.232 -0.193 N HA C CA CB H RESID 3 (Y): -7.371 0.451 0.591 -0.199 1.244 -0.566 RESID 4 (D): -1.968 0.584 0.842 0.090 1.366 0.070 RESID 5 (V): -5.407 0.090 0.071 0.593 -1.324 0.018 RESID 6 (V): -0.171 -0.302 0.760 2.367 0.114 0.692 RESID 7 (I): -2.547 0.039 1.681 1.388 -0.977 0.121 RESID 8 (I): -3.667 0.048 ----- 0.806 1.606 0.386 RESID 9 (P): ----- 0.274 -1.226 -0.767 -0.006 ----- RESID 10 (E): -2.494 -0.140 -0.591 0.607 1.003 -0.155 RESID 11 (S): -3.749 0.139 -0.338 -0.579 0.936 0.124 RESID 12 (F): -3.011 0.013 0.466 0.884 0.821 -0.108 RESID 13 (H): -3.152 -0.297 -0.395 0.762 -2.783 -0.167 RESID 14 (R): -1.202 -0.308 0.064 0.917 0.985 -0.460 RESID 15 (F): -8.254 -0.041 0.631 -0.406 0.994 -0.301 RESID 16 (D): -6.934 0.176 0.371 -1.365 -0.003 0.104 RESID 17 (K): 0.979 0.005 -0.592 -0.417 -1.170 -0.316 RESID 18 (H): 2.134 -0.034 0.170 -0.296 -0.731 0.274 RESID 19 (N): 2.493 -0.082 1.367 1.056 -1.952 0.414 RESID 20 (M): 4.551 0.301 2.809 -0.627 2.554 -0.251 RESID 21 (E): 3.655 -0.525 2.668 1.710 -2.030 0.372 RESID 22 (H): -7.023 -0.299 1.188 1.128 0.132 0.068 RESID 23 (I): -2.996 -0.102 1.803 2.259 0.398 -0.229 RESID 24 (C): -2.309 0.032 ----- -3.761 14.143 0.352 RESID 25 (P): ----- 0.353 ----- ----- ----- ----- RESID 26 (P): ----- 0.338 0.007 -0.506 0.097 ----- RESID 27 (M): -2.083 -0.125 -0.677 -0.057 1.192 0.196 RESID 28 (V): -1.760 0.205 0.934 -0.966 1.005 0.052 RESID 29 (I): 2.386 -0.108 1.690 1.250 -1.553 0.102 RESID 30 (G): -1.776 ----- 1.646 1.456 ----- -0.183 RESID 31 (D): 0.109 -0.591 -0.216 1.847 -1.850 1.118 RESID 32 (R): -3.082 0.096 1.247 -1.020 1.898 1.722 RESID 33 (S): -1.868 -0.537 -1.438 0.530 -0.156 -0.319 RESID 34 (Y): -0.249 -0.232 -0.654 -0.478 -0.013 0.513 RESID 35 (D): -3.688 -0.263 1.221 0.262 -0.622 0.053 RESID 36 (I): 0.479 0.087 0.409 -1.543 -1.146 -0.008 RESID 37 (A): -0.446 -0.209 0.404 0.298 -0.319 0.253 RESID 38 (M): -2.111 0.257 0.643 -3.159 -2.913 0.490 RESID 39 (E): -0.935 0.164 2.126 0.196 -0.859 -0.619 RESID 40 (I): 1.331 -0.076 0.355 1.164 -1.294 -0.050 RESID 41 (V): 0.752 -0.082 1.541 0.792 0.021 0.937 RESID 42 (N): 1.686 0.092 0.353 -0.297 -1.048 0.054 RESID 43 (G): 2.899 ----- -0.095 0.503 ----- 0.149 RESID 44 (V): 0.722 -0.017 -0.348 0.290 -0.225 1.018 RESID 45 (D): -1.022 -0.086 -2.051 0.189 1.959 -0.857 RESID 46 (R): -2.818 -0.224 0.703 1.023 -0.239 -0.487 RESID 47 (V): -1.249 0.049 1.704 0.604 -0.118 0.556 RESID 48 (I): 2.177 -0.147 0.104 1.069 -0.876 0.208 RESID 49 (K): -3.032 -0.147 1.333 1.115 0.851 -0.764 RESID 50 (A): -4.058 -0.049 0.594 0.222 -0.353 0.511 RESID 51 (S): -2.859 0.013 -1.517 0.080 0.663 -0.425 RESID 52 (F): -0.411 0.144 -0.243 -0.173 1.057 0.000 RESID 53 (N): -2.442 0.079 1.478 1.301 -1.169 -0.720 RESID 54 (A): -2.429 0.500 0.354 0.984 2.429 0.139 RESID 55 (S): -3.175 -0.207 -0.481 0.391 1.131 -0.332 RESID 56 (V): -5.457 0.438 -1.827 -0.504 2.012 -0.087 RESID 57 (E): -3.109 -0.186 -1.048 0.146 2.142 -0.937 RESID 58 (E): -0.542 -0.063 -0.139 -0.036 -0.662 -0.114 RESID 59 (L): 1.084 0.059 0.150 0.524 -0.485 -0.599 RESID 60 (E): 1.056 -0.190 1.346 2.155 -0.869 -0.025 RESID 61 (G): 6.500 ----- -0.102 0.223 ----- 0.201 RESID 62 (E): 2.270 0.264 1.088 -0.843 0.823 0.646 RESID 63 (D): 1.295 -0.133 -0.119 0.440 -0.265 0.053 RESID 64 (C): -3.100 -0.098 -0.745 -2.015 15.095 -0.386 RESID 65 (D): 1.614 0.376 -0.156 -0.124 -1.070 0.212 RESID 66 (V): 3.237 -0.047 0.323 0.109 -1.310 0.333 RESID 67 (L): 0.623 -0.057 0.650 0.024 -0.513 -0.070 RESID 68 (Y): 1.762 0.284 -0.161 -0.981 -4.087 0.455 RESID 69 (R): 1.152 -0.306 -1.805 -0.423 0.438 0.050 RESID 70 (K): -1.944 -0.286 0.462 -0.935 1.790 -0.537 RESID 71 (Y): 3.087 0.149 -0.305 -0.098 1.440 0.287 RESID 72 (T): -3.572 -0.049 0.372 0.225 0.265 -0.525 RESID 73 (L): -2.441 -0.450 0.147 1.492 1.284 -0.450 RESID 74 (E): -1.323 0.107 0.067 0.202 0.462 -0.599 RESID 75 (K): -4.575 -0.150 -1.014 2.967 3.508 -0.369 RESID 76 (E): 1.884 -0.094 0.001 0.122 0.100 0.647 RESID 77 (G): -2.336 ----- 0.139 0.891 ----- 0.544 RESID 78 (K): -2.970 0.215 0.122 -0.040 1.046 0.140 RESID 79 (K): -2.146 0.146 0.772 0.781 0.453 0.616 RESID 80 (G): -2.538 ----- -1.173 0.006 ----- -0.105 RESID 81 (I): 2.343 0.049 0.592 -0.722 0.361 -0.360 RESID 82 (V): -2.356 0.004 -0.827 0.556 2.653 -0.097 RESID 83 (H): 1.644 -0.070 0.326 0.848 1.652 -0.401 RESID 84 (V): -1.627 0.529 -0.151 0.275 1.627 0.453 RESID 85 (K): -1.959 0.236 -0.351 -0.094 0.445 0.396 RESID 86 (L): 0.090 0.418 -0.996 0.288 1.741 -0.636 RESID 87 (R): 5.594 0.662 0.861 0.575 0.492 0.203 RESID 88 (K): 1.234 -0.263 -0.350 1.158 1.492 -0.008 RESID 89 (I): -7.383 0.193 2.072 -0.226 -0.961 -0.765 RESID 90 (T): -5.346 0.058 ----- -1.323 0.890 -0.592 RESID 91 (E): ----- -0.047 0.782 0.852 0.556 ----- RESID 92 (N): -1.846 -0.012 -0.475 -0.554 0.073 -0.135 RESID 93 (C): 0.253 0.124 ----- -3.861 11.969 -0.131 RESID 94 (P): ----- 0.028 ----- ----- ----- ----- RESID 95 (P): ----- -0.011 1.520 0.363 -0.291 ----- RESID 96 (V): 4.168 -0.096 0.226 -0.134 0.023 0.500 RESID 97 (D): 0.732 -0.063 -0.104 0.505 0.048 -0.117 RESID 98 (G): -2.880 ----- -0.142 0.421 ----- -0.292 RESID 99 (N): -0.505 0.562 -0.226 -0.296 0.735 0.454 RESID 100 (R): -2.611 0.363 0.986 0.074 1.698 0.411 RESID 101 (C): -3.231 0.311 ----- -3.640 ----- 0.011 RESID 102 (S): ----- 0.186 1.183 -1.084 1.915 ----- RESID 103 (V): 1.375 -0.014 -0.061 1.614 ----- 0.324 RESID 104 (L): 2.393 -0.129 0.938 0.682 0.348 0.600 RESID 105 (E): 1.318 -0.223 -1.599 0.868 -0.491 0.077 RESID 106 (F): -1.339 -0.042 -0.589 -0.033 0.497 -0.334 RESID 107 (E): -0.136 0.134 -1.152 -0.256 0.312 0.130 RESID 108 (R): -1.675 0.116 0.438 -0.997 0.456 -0.241 RESID 109 (D): -1.447 0.276 -0.111 -0.951 0.580 0.050 RESID 110 (I): -0.801 0.234 -0.547 -1.577 -0.581 -0.008 RESID 111 (E): 1.428 0.059 -1.337 -0.015 0.054 -0.272 RESID 112 (C): -2.560 -0.110 -0.580 -3.767 15.704 -0.314 RESID 113 (I): -2.242 0.103 -1.165 -0.404 1.017 -0.514 RESID 114 (V): -0.124 -0.024 0.249 0.478 0.574 -0.612 RESID 115 (K): -0.850 0.135 -0.039 -0.435 -0.133 -0.054 RESID 116 (A): -1.524 0.180 2.194 0.340 0.297 -0.311 RESID 117 (I): 0.978 -0.165 -0.183 0.762 0.282 0.037 RESID 118 (E): 0.175 -0.096 0.539 0.884 0.624 0.083 RESID 119 (E): -0.795 -0.102 -0.238 0.310 0.240 0.583 RESID 120 (C): -0.838 0.028 -0.417 -3.313 13.377 -0.123 RESID 121 (L): -2.043 -0.189 0.365 0.386 -0.598 -0.225 RESID 122 (A): 1.389 0.072 0.326 0.832 0.086 -0.090 RESID 123 (K): -1.267 0.149 0.614 0.814 -0.246 0.311 RESID 124 (G): 0.172 ----- 1.350 1.466 ----- 0.846 RESID 125 (E): -0.534 0.439 1.912 0.648 2.655 -0.460 RESID 126 (L): -3.293 -0.385 2.418 2.405 -3.577 0.445 RESID 127 (N): -6.054 -0.630 1.243 1.450 0.508 0.156 RESID 128 (S): -3.313 -0.151 1.890 1.574 -0.409 -0.887 RESID 129 (K): -6.987 0.049 1.516 0.293 0.618 -0.469 RESID 130 (L): -3.430 -0.222 2.190 3.937 -3.211 -0.070 RESID 131 (E): -0.196 -0.206 0.609 0.422 1.075 -0.308 RESID 132 (G): 0.192 ----- 0.885 -0.211 ----- 0.370 RESID 133 (K): 1.774 -0.006 ----- -0.414 -1.912 -1.131 RESID 134 (P): ----- -0.181 0.923 -0.428 0.276 ----- RESID 135 (I): -3.109 -0.142 ----- 1.741 -0.924 0.164 RESID 136 (P): ----- 0.093 0.717 0.807 -0.148 ----- RESID 137 (N): ----- 0.065 ----- 0.434 -1.417 0.331 RESID 138 (P): ----- 0.033 0.814 -0.134 0.174 ----- RESID 139 (L): 2.103 0.313 1.991 0.704 1.003 -0.005 RESID 140 (L): -5.282 -0.407 2.926 1.176 -0.843 -1.299 RESID 141 (G): -2.343 ----- 2.037 0.029 ----- 0.228 RESID 142 (L): 2.048 -0.335 2.335 1.117 -3.193 -0.585 RESID 143 (D): -5.816 -0.112 0.907 -1.555 0.045 -0.267 RESID 144 (S): -6.178 -0.392 0.981 2.089 0.456 -0.177 RESID 145 (T): -4.376 0.330 0.295 -0.992 0.467 -0.254 RESID 146 (R): 5.067 0.300 0.772 0.033 1.192 0.435 RESID 147 (T): -3.533 0.051 0.862 -0.256 1.559 -0.193 DATA CS_STAT_INFO N RMS: 3.037 ppm Count: 135 Average Difference: 1.119 +/- 2.833 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 155 Average Difference: 0.002 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 1.096 ppm Count: 136 Average Difference: -0.374 +/- 1.034 ppm DATA CS_STAT_INFO CA RMS: 1.222 ppm Count: 144 Average Difference: -0.159 +/- 1.216 ppm DATA CS_STAT_INFO CB RMS: 3.021 ppm Count: 133 Average Difference: -0.669 +/- 2.957 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 136 Average Difference: 0.016 +/- 0.457 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (K): N 124.740 124.740 124.116 0.624 RESID 2 (K): HA 4.810 4.810 5.136 -0.326 RESID 2 (K): C 173.640 173.640 174.634 -0.994 RESID 2 (K): CA 53.960 53.960 55.516 -1.556 RESID 2 (K): CB 34.850 34.850 36.591 -1.741 RESID 2 (K): H 8.620 8.620 8.406 0.214 RESID 3 (Y): N 114.840 114.840 119.016 -4.176 RESID 3 (Y): HA 5.252 5.252 4.828 0.424 RESID 3 (Y): C 174.920 174.920 174.246 0.674 RESID 3 (Y): CA 57.360 57.360 57.500 -0.140 RESID 3 (Y): CB 43.170 43.170 42.125 1.045 RESID 3 (Y): H 8.927 8.927 9.329 -0.402 RESID 4 (D): N 119.790 119.790 121.553 -1.763 RESID 4 (D): HA 5.479 5.479 5.214 0.265 RESID 4 (D): C 175.780 175.780 174.706 1.074 RESID 4 (D): CA 52.900 52.900 52.832 0.068 RESID 4 (D): CB 43.970 43.970 43.462 0.507 RESID 4 (D): H 9.170 9.170 9.247 -0.077 RESID 5 (V): N 122.030 122.030 127.183 -5.153 RESID 5 (V): HA 4.722 4.722 4.748 -0.026 RESID 5 (V): C 174.520 174.520 173.270 1.250 RESID 5 (V): CA 62.100 62.100 60.875 1.225 RESID 5 (V): CB 31.720 31.720 33.900 -2.180 RESID 5 (V): H 8.733 8.733 9.040 -0.307 RESID 6 (V): N 128.380 128.380 129.192 -0.812 RESID 6 (V): HA 4.646 4.646 5.037 -0.391 RESID 6 (V): C 174.330 174.330 173.210 1.120 RESID 6 (V): CA 61.750 61.750 59.361 2.389 RESID 6 (V): CB 34.060 34.060 34.722 -0.662 RESID 6 (V): H 9.338 9.338 8.814 0.524 RESID 7 (I): N 127.540 127.540 130.259 -2.719 RESID 7 (I): HA 5.160 5.160 5.181 -0.021 RESID 7 (I): C 175.260 175.260 173.663 1.597 RESID 7 (I): CA 60.210 60.210 58.515 1.695 RESID 7 (I): CB 40.100 40.100 40.126 -0.026 RESID 7 (I): H 9.295 9.295 9.076 0.219 RESID 8 (I): N 126.500 126.500 129.929 -3.429 RESID 8 (I): HA 4.762 4.762 4.617 0.145 RESID 8 (I): CA 58.790 58.790 57.731 1.059 RESID 8 (I): CB 41.100 41.100 38.234 2.866 RESID 8 (I): H 9.573 9.573 9.171 0.402 RESID 9 (P): HA 5.325 5.325 5.566 -0.241 RESID 9 (P): C 174.390 174.390 175.885 -1.495 RESID 9 (P): CA 61.070 61.070 61.262 -0.192 RESID 9 (P): CB 31.600 31.600 32.818 -1.218 RESID 10 (E): N 120.480 120.480 120.637 -0.157 RESID 10 (E): HA 4.773 4.773 4.820 -0.047 RESID 10 (E): C 174.950 174.950 175.574 -0.624 RESID 10 (E): CA 55.600 55.600 55.470 0.130 RESID 10 (E): CB 33.980 33.980 33.237 0.743 RESID 10 (E): H 9.218 9.218 9.119 0.099 RESID 11 (S): N 117.470 117.470 120.366 -2.896 RESID 11 (S): HA 4.686 4.686 4.694 -0.008 RESID 11 (S): C 174.460 174.460 174.547 -0.087 RESID 11 (S): CA 57.490 57.490 59.645 -2.155 RESID 11 (S): CB 64.820 64.820 63.751 1.069 RESID 11 (S): H 8.595 8.595 8.391 0.204 RESID 12 (F): N 122.760 122.760 124.778 -2.018 RESID 12 (F): HA 4.671 4.671 4.460 0.211 RESID 12 (F): C 175.440 175.440 174.458 0.982 RESID 12 (F): CA 58.580 58.580 57.642 0.938 RESID 12 (F): CB 39.940 39.940 38.339 1.601 RESID 12 (F): H 8.298 8.298 8.232 0.066 RESID 13 (H): N 120.600 120.600 123.774 -3.174 RESID 13 (H): HA 4.615 4.615 4.873 -0.258 RESID 13 (H): C 174.530 174.530 174.586 -0.056 RESID 13 (H): CA 55.610 55.610 55.706 -0.096 RESID 13 (H): CB 31.000 31.000 34.047 -3.047 RESID 13 (H): H 8.243 8.243 8.195 0.048 RESID 14 (R): N 122.290 122.290 123.204 -0.914 RESID 14 (R): HA 4.219 4.219 4.489 -0.270 RESID 14 (R): C 176.070 176.070 175.879 0.191 RESID 14 (R): CA 56.580 56.580 55.404 1.177 RESID 14 (R): CB 30.790 30.790 30.699 0.091 RESID 14 (R): H 8.320 8.320 8.951 -0.631 RESID 15 (F): N 120.220 120.220 127.168 -6.948 RESID 15 (F): HA 4.696 4.696 4.633 0.063 RESID 15 (F): C 175.550 175.550 175.127 0.423 RESID 15 (F): CA 57.630 57.630 58.452 -0.822 RESID 15 (F): CB 39.920 39.920 38.824 1.097 RESID 15 (F): H 8.409 8.409 8.929 -0.520 RESID 16 (D): N 121.370 121.370 128.537 -7.167 RESID 16 (D): HA 4.551 4.551 4.557 -0.006 RESID 16 (D): C 176.590 176.590 175.599 0.991 RESID 16 (D): CA 54.180 54.180 53.554 0.626 RESID 16 (D): CB 41.410 41.410 42.516 -1.106 RESID 16 (D): H 8.397 8.397 7.936 0.461 RESID 17 (K): N 119.880 119.880 118.322 1.558 RESID 17 (K): HA 4.167 4.167 3.982 0.185 RESID 17 (K): C 176.550 176.550 176.780 -0.230 RESID 17 (K): CA 57.110 57.110 58.211 -1.101 RESID 17 (K): CB 32.420 32.420 33.175 -0.755 RESID 17 (K): H 8.188 8.188 8.163 0.025 RESID 18 (H): N 118.390 118.390 116.659 1.731 RESID 18 (H): HA 4.650 4.650 4.872 -0.222 RESID 18 (H): C 175.020 175.020 173.066 1.954 RESID 18 (H): CA 56.260 56.260 55.744 0.516 RESID 18 (H): CB 30.010 30.010 31.535 -1.525 RESID 18 (H): H 8.339 8.339 8.266 0.073 RESID 19 (N): N 118.700 118.700 117.476 1.224 RESID 19 (N): HA 4.672 4.672 4.640 0.032 RESID 19 (N): C 175.170 175.170 173.742 1.428 RESID 19 (N): CA 53.800 53.800 52.836 0.964 RESID 19 (N): CB 38.730 38.730 41.202 -2.471 RESID 19 (N): H 8.287 8.287 7.638 0.649 RESID 20 (M): N 120.140 120.140 119.720 0.420 RESID 20 (M): HA 4.475 4.475 3.933 0.542 RESID 20 (M): C 176.470 176.470 173.196 3.274 RESID 20 (M): CA 55.640 55.640 56.596 -0.956 RESID 20 (M): CB 33.500 33.500 31.560 1.940 RESID 20 (M): H 8.495 8.495 9.488 -0.993 RESID 21 (E): N 120.920 120.920 119.375 1.545 RESID 21 (E): HA 4.201 4.201 4.783 -0.582 RESID 21 (E): C 176.380 176.380 173.859 2.521 RESID 21 (E): CA 57.330 57.330 55.381 1.949 RESID 21 (E): CB 30.080 30.080 32.667 -2.587 RESID 21 (E): H 8.450 8.450 8.360 0.090 RESID 22 (H): N 119.650 119.650 124.817 -5.167 RESID 22 (H): HA 4.687 4.687 5.587 -0.900 RESID 22 (H): C 174.470 174.470 173.570 0.900 RESID 22 (H): CA 55.980 55.980 55.572 0.408 RESID 22 (H): CB 30.530 30.530 31.694 -1.163 RESID 22 (H): H 8.334 8.334 8.550 -0.216 RESID 23 (I): N 121.910 121.910 126.284 -4.374 RESID 23 (I): HA 4.151 4.151 4.353 -0.202 RESID 23 (I): C 175.870 175.870 174.010 1.860 RESID 23 (I): CA 61.170 61.170 58.969 2.201 RESID 23 (I): CB 38.850 38.850 40.141 -1.291 RESID 23 (I): H 7.782 7.782 8.672 -0.890 RESID 24 (C): N 124.920 124.920 127.532 -2.612 RESID 24 (C): HA 4.794 4.794 4.765 0.029 RESID 24 (C): CA 53.130 53.130 55.944 -2.814 RESID 24 (C): CB 42.470 42.470 28.191 14.280 RESID 24 (C): H 8.697 8.697 8.278 0.419 RESID 25 (P): HA 4.730 4.730 4.499 0.231 RESID 26 (P): HA 4.754 4.754 4.645 0.109 RESID 26 (P): C 175.820 175.820 176.549 -0.729 RESID 26 (P): CA 62.580 62.580 62.700 -0.119 RESID 26 (P): CB 32.590 32.590 32.587 0.003 RESID 27 (M): N 120.580 120.580 124.085 -3.505 RESID 27 (M): HA 5.180 5.180 4.981 0.199 RESID 27 (M): C 174.810 174.810 175.379 -0.569 RESID 27 (M): CA 53.270 53.270 53.962 -0.691 RESID 27 (M): CB 34.580 34.580 32.897 1.683 RESID 27 (M): H 9.055 9.055 8.483 0.572 RESID 28 (V): N 122.030 122.030 124.446 -2.416 RESID 28 (V): HA 5.093 5.093 5.079 0.014 RESID 28 (V): C 175.710 175.710 174.781 0.929 RESID 28 (V): CA 60.650 60.650 61.417 -0.767 RESID 28 (V): CB 35.470 35.470 34.495 0.975 RESID 28 (V): H 8.575 8.575 8.719 -0.144 RESID 29 (I): N 129.440 129.440 126.688 2.752 RESID 29 (I): HA 4.366 4.366 4.507 -0.141 RESID 29 (I): C 176.490 176.490 174.537 1.953 RESID 29 (I): CA 61.260 61.260 59.492 1.768 RESID 29 (I): CB 37.960 37.960 39.961 -2.001 RESID 29 (I): H 9.200 9.200 9.133 0.067 RESID 30 (G): N 112.580 112.580 114.546 -1.966 RESID 30 (G): C 175.350 175.350 173.634 1.716 RESID 30 (G): CA 46.110 46.110 44.844 1.266 RESID 30 (G): H 8.525 8.525 8.771 -0.246 RESID 31 (D): N 121.320 121.320 120.984 0.336 RESID 31 (D): HA 4.103 4.103 4.661 -0.558 RESID 31 (D): C 175.530 175.530 175.632 -0.102 RESID 31 (D): CA 55.530 55.530 53.611 1.919 RESID 31 (D): CB 39.620 39.620 41.849 -2.229 RESID 31 (D): H 9.133 9.133 8.040 1.093 RESID 32 (R): N 117.600 117.600 121.295 -3.695 RESID 32 (R): HA 5.031 5.031 4.842 0.189 RESID 32 (R): C 177.060 177.060 175.990 1.070 RESID 32 (R): CA 52.790 52.790 54.604 -1.814 RESID 32 (R): CB 34.650 34.650 31.803 2.847 RESID 32 (R): H 9.529 9.529 8.030 1.500 RESID 33 (S): N 116.150 116.150 117.073 -0.923 RESID 33 (S): HA 4.819 4.819 4.877 -0.058 RESID 33 (S): C 174.290 174.290 175.454 -1.164 RESID 33 (S): CA 58.130 58.130 57.052 1.078 RESID 33 (S): CB 64.530 64.530 65.060 -0.530 RESID 33 (S): H 8.400 8.400 8.569 -0.169 RESID 34 (Y): N 122.110 122.110 122.297 -0.187 RESID 34 (Y): HA 3.385 3.385 3.509 -0.124 RESID 34 (Y): C 176.280 176.280 176.561 -0.281 RESID 34 (Y): CA 63.060 63.060 63.412 -0.352 RESID 34 (Y): CB 38.350 38.350 38.467 -0.117 RESID 34 (Y): H 9.456 9.456 9.238 0.218 RESID 35 (D): N 114.640 114.640 118.039 -3.399 RESID 35 (D): HA 4.066 4.066 4.277 -0.211 RESID 35 (D): C 179.460 179.460 177.884 1.576 RESID 35 (D): CA 57.380 57.380 56.749 0.631 RESID 35 (D): CB 39.840 39.840 40.096 -0.256 RESID 35 (D): H 8.611 8.611 8.265 0.346 RESID 36 (I): N 120.860 120.860 120.854 0.006 RESID 36 (I): HA 3.848 3.848 3.920 -0.072 RESID 36 (I): C 178.000 178.000 177.964 0.036 RESID 36 (I): CA 62.660 62.660 62.047 0.613 RESID 36 (I): CB 36.700 36.700 36.747 -0.047 RESID 36 (I): H 7.298 7.298 7.288 0.010 RESID 37 (A): N 123.260 123.260 124.342 -1.082 RESID 37 (A): HA 3.732 3.732 3.918 -0.186 RESID 37 (A): C 179.720 179.720 179.440 0.280 RESID 37 (A): CA 55.720 55.720 55.485 0.235 RESID 37 (A): CB 17.980 17.980 18.228 -0.248 RESID 37 (A): H 8.906 8.906 8.529 0.377 RESID 38 (M): N 114.900 114.900 116.927 -2.027 RESID 38 (M): HA 4.282 4.282 4.079 0.203 RESID 38 (M): C 178.940 178.940 178.734 0.206 RESID 38 (M): CA 55.940 55.940 57.163 -1.223 RESID 38 (M): CB 29.570 29.570 31.168 -1.598 RESID 38 (M): H 8.237 8.237 7.746 0.491 RESID 39 (E): N 120.020 120.020 120.016 0.004 RESID 39 (E): HA 4.101 4.101 4.032 0.069 RESID 39 (E): C 180.880 180.880 179.365 1.515 RESID 39 (E): CA 59.630 59.630 59.069 0.561 RESID 39 (E): CB 29.050 29.050 29.268 -0.218 RESID 39 (E): H 7.517 7.517 7.903 -0.386 RESID 40 (I): N 122.000 122.000 121.210 0.790 RESID 40 (I): HA 3.710 3.710 3.849 -0.139 RESID 40 (I): C 177.890 177.890 177.482 0.408 RESID 40 (I): CA 65.240 65.240 64.817 0.423 RESID 40 (I): CB 36.900 36.900 38.274 -1.374 RESID 40 (I): H 8.220 8.220 8.382 -0.162 RESID 41 (V): N 120.760 120.760 120.763 -0.003 RESID 41 (V): HA 3.386 3.386 3.493 -0.107 RESID 41 (V): C 179.090 179.090 177.667 1.423 RESID 41 (V): CA 67.860 67.860 67.320 0.540 RESID 41 (V): CB 31.330 31.330 31.443 -0.113 RESID 41 (V): H 8.737 8.737 8.052 0.685 RESID 42 (N): N 119.950 119.950 118.421 1.529 RESID 42 (N): HA 4.607 4.607 4.425 0.182 RESID 42 (N): C 178.080 178.080 177.654 0.426 RESID 42 (N): CA 55.880 55.880 56.373 -0.493 RESID 42 (N): CB 37.490 37.490 37.841 -0.351 RESID 42 (N): H 8.542 8.542 8.665 -0.123 RESID 43 (G): N 112.070 112.070 108.289 3.781 RESID 43 (G): C 176.070 176.070 176.635 -0.565 RESID 43 (G): CA 47.590 47.590 47.115 0.475 RESID 43 (G): H 8.387 8.387 8.156 0.231 RESID 44 (V): N 122.900 122.900 122.548 0.352 RESID 44 (V): HA 3.527 3.527 3.729 -0.202 RESID 44 (V): C 176.700 176.700 177.454 -0.754 RESID 44 (V): CA 66.840 66.840 65.994 0.846 RESID 44 (V): CB 31.250 31.250 31.173 0.077 RESID 44 (V): H 9.078 9.078 8.370 0.708 RESID 45 (D): N 119.070 119.070 120.318 -1.248 RESID 45 (D): HA 4.192 4.192 4.425 -0.233 RESID 45 (D): C 176.540 176.540 178.176 -1.636 RESID 45 (D): CA 58.490 58.490 58.227 0.263 RESID 45 (D): CB 42.940 42.940 41.140 1.800 RESID 45 (D): H 7.745 7.745 8.762 -1.017 RESID 46 (R): N 115.750 115.750 119.527 -3.777 RESID 46 (R): HA 3.994 3.994 4.131 -0.137 RESID 46 (R): C 179.760 179.760 178.757 1.003 RESID 46 (R): CA 59.630 59.630 59.389 0.241 RESID 46 (R): CB 30.190 30.190 30.397 -0.207 RESID 46 (R): H 7.557 7.557 8.050 -0.492 RESID 47 (V): N 118.740 118.740 119.843 -1.103 RESID 47 (V): HA 3.912 3.912 3.767 0.145 RESID 47 (V): C 179.150 179.150 178.320 0.830 RESID 47 (V): CA 66.040 66.040 66.450 -0.410 RESID 47 (V): CB 31.770 31.770 31.936 -0.166 RESID 47 (V): H 8.187 8.187 7.971 0.216 RESID 48 (I): N 122.340 122.340 120.322 2.018 RESID 48 (I): HA 3.697 3.697 3.740 -0.043 RESID 48 (I): C 178.130 178.130 177.975 0.155 RESID 48 (I): CA 66.640 66.640 65.747 0.893 RESID 48 (I): CB 36.630 36.630 37.484 -0.854 RESID 48 (I): H 8.786 8.786 8.512 0.274 RESID 49 (K): N 116.860 116.860 119.297 -2.437 RESID 49 (K): HA 4.059 4.059 4.219 -0.160 RESID 49 (K): C 178.120 178.120 177.837 0.283 RESID 49 (K): CA 60.270 60.270 58.677 1.593 RESID 49 (K): CB 33.100 33.100 32.761 0.339 RESID 49 (K): H 7.785 7.785 8.035 -0.250 RESID 50 (A): N 117.520 117.520 121.719 -4.199 RESID 50 (A): HA 4.356 4.356 4.429 -0.073 RESID 50 (A): C 179.940 179.940 178.751 1.189 RESID 50 (A): CA 53.960 53.960 54.123 -0.163 RESID 50 (A): CB 19.360 19.360 19.313 0.047 RESID 50 (A): H 7.740 7.740 7.824 -0.084 RESID 51 (S): N 111.860 111.860 113.414 -1.554 RESID 51 (S): HA 4.287 4.287 4.408 -0.121 RESID 51 (S): C 172.840 172.840 173.750 -0.910 RESID 51 (S): CA 60.610 60.610 60.239 0.371 RESID 51 (S): CB 64.500 64.500 63.733 0.768 RESID 51 (S): H 7.957 7.957 8.487 -0.530 RESID 52 (F): N 116.210 116.210 117.970 -1.760 RESID 52 (F): HA 4.777 4.777 4.768 0.009 RESID 52 (F): C 174.210 174.210 174.512 -0.302 RESID 52 (F): CA 56.290 56.290 56.835 -0.545 RESID 52 (F): CB 42.580 42.580 41.909 0.671 RESID 52 (F): H 7.901 7.901 7.628 0.273 RESID 53 (N): N 117.890 117.890 120.364 -2.474 RESID 53 (N): HA 4.902 4.902 4.926 -0.024 RESID 53 (N): C 175.120 175.120 173.590 1.530 RESID 53 (N): CA 53.950 53.950 52.129 1.821 RESID 53 (N): CB 37.550 37.550 39.503 -1.953 RESID 53 (N): H 8.205 8.205 8.548 -0.343 RESID 54 (A): N 125.300 125.300 127.853 -2.553 RESID 54 (A): HA 5.441 5.441 5.409 0.032 RESID 54 (A): C 176.800 176.800 176.537 0.263 RESID 54 (A): CA 51.560 51.560 50.640 0.920 RESID 54 (A): CB 24.080 24.080 22.196 1.884 RESID 54 (A): H 8.246 8.246 8.320 -0.074 RESID 55 (S): N 115.850 115.850 118.869 -3.019 RESID 55 (S): HA 4.789 4.789 4.850 -0.061 RESID 55 (S): C 172.830 172.830 173.644 -0.814 RESID 55 (S): CA 57.200 57.200 57.048 0.152 RESID 55 (S): CB 65.460 65.460 63.886 1.574 RESID 55 (S): H 8.606 8.606 8.825 -0.219 RESID 56 (V): N 121.700 121.700 127.194 -5.494 RESID 56 (V): HA 4.794 4.794 4.316 0.478 RESID 56 (V): C 173.160 173.160 174.794 -1.634 RESID 56 (V): CA 60.010 60.010 60.867 -0.857 RESID 56 (V): CB 35.570 35.570 33.088 2.482 RESID 56 (V): H 8.648 8.648 8.877 -0.229 RESID 57 (E): N 126.130 126.130 129.673 -3.543 RESID 57 (E): HA 4.512 4.512 4.634 -0.122 RESID 57 (E): C 174.090 174.090 174.853 -0.763 RESID 57 (E): CA 54.550 54.550 54.582 -0.032 RESID 57 (E): CB 33.910 33.910 32.972 0.938 RESID 57 (E): H 8.122 8.122 8.880 -0.758 RESID 58 (E): N 124.740 124.740 125.475 -0.735 RESID 58 (E): HA 4.687 4.687 4.720 -0.033 RESID 58 (E): C 175.410 175.410 175.902 -0.492 RESID 58 (E): CA 55.990 55.990 56.671 -0.681 RESID 58 (E): CB 30.330 30.330 30.703 -0.373 RESID 58 (E): H 8.610 8.610 8.686 -0.076 RESID 59 (L): N 126.780 126.780 124.222 2.558 RESID 59 (L): HA 4.711 4.711 4.696 0.015 RESID 59 (L): C 175.970 175.970 176.083 -0.113 RESID 59 (L): CA 53.780 53.780 53.120 0.660 RESID 59 (L): CB 45.320 45.320 46.232 -0.912 RESID 59 (L): H 8.259 8.259 8.980 -0.721 RESID 60 (E): N 119.810 119.810 118.952 0.858 RESID 60 (E): HA 4.348 4.348 4.624 -0.276 RESID 60 (E): C 177.560 177.560 176.577 0.983 RESID 60 (E): CA 57.340 57.340 54.891 2.449 RESID 60 (E): CB 30.260 30.260 31.066 -0.806 RESID 60 (E): H 8.258 8.258 8.392 -0.134 RESID 61 (G): N 117.720 117.720 107.396 10.324 RESID 61 (G): C 174.320 174.320 173.737 0.583 RESID 61 (G): CA 44.570 44.570 44.083 0.487 RESID 61 (G): H 8.726 8.726 8.156 0.570 RESID 62 (E): N 121.700 121.700 119.119 2.581 RESID 62 (E): HA 4.531 4.531 4.166 0.365 RESID 62 (E): C 177.690 177.690 177.240 0.450 RESID 62 (E): CA 55.550 55.550 56.735 -1.185 RESID 62 (E): CB 31.300 31.300 30.461 0.839 RESID 62 (E): H 9.337 9.337 8.109 1.228 RESID 63 (D): N 120.760 120.760 118.789 1.971 RESID 63 (D): HA 4.330 4.330 4.428 -0.098 RESID 63 (D): C 178.080 178.080 176.598 1.482 RESID 63 (D): CA 57.930 57.930 57.164 0.766 RESID 63 (D): CB 40.770 40.770 40.970 -0.200 RESID 63 (D): H 8.632 8.632 8.652 -0.020 RESID 64 (C): N 113.520 113.520 115.658 -2.138 RESID 64 (C): HA 4.432 4.432 4.388 0.044 RESID 64 (C): C 173.700 173.700 173.888 -0.188 RESID 64 (C): CA 57.170 57.170 58.394 -1.224 RESID 64 (C): CB 41.210 41.210 26.408 14.802 RESID 64 (C): H 7.962 7.962 8.353 -0.391 RESID 65 (D): N 120.200 120.200 119.470 0.730 RESID 65 (D): HA 5.190 5.190 5.269 -0.079 RESID 65 (D): C 176.540 176.540 175.963 0.577 RESID 65 (D): CA 54.310 54.310 53.814 0.496 RESID 65 (D): CB 41.150 41.150 43.283 -2.133 RESID 65 (D): H 7.936 7.936 7.727 0.209 RESID 66 (V): N 122.070 122.070 118.765 3.305 RESID 66 (V): HA 4.267 4.267 4.210 0.057 RESID 66 (V): C 176.000 176.000 175.842 0.158 RESID 66 (V): CA 63.190 63.190 63.424 -0.234 RESID 66 (V): CB 32.430 32.430 33.308 -0.878 RESID 66 (V): H 9.431 9.431 8.934 0.497 RESID 67 (L): N 119.700 119.700 118.514 1.186 RESID 67 (L): HA 4.639 4.639 4.668 -0.029 RESID 67 (L): C 174.400 174.400 173.733 0.667 RESID 67 (L): CA 55.100 55.100 55.135 -0.035 RESID 67 (L): CB 46.020 46.020 46.309 -0.289 RESID 67 (L): H 7.625 7.625 7.395 0.230 RESID 68 (Y): N 126.330 126.330 124.044 2.286 RESID 68 (Y): HA 5.850 5.850 5.094 0.756 RESID 68 (Y): C 173.460 173.460 173.000 0.460 RESID 68 (Y): CA 54.660 54.660 56.488 -1.828 RESID 68 (Y): CB 38.140 38.140 42.326 -4.186 RESID 68 (Y): H 9.086 9.086 8.789 0.297 RESID 69 (R): N 127.440 127.440 128.360 -0.920 RESID 69 (R): HA 4.860 4.860 4.721 0.139 RESID 69 (R): C 173.030 173.030 174.008 -0.978 RESID 69 (R): CA 54.430 54.430 54.543 -0.113 RESID 69 (R): CB 35.030 35.030 32.601 2.429 RESID 69 (R): H 9.569 9.569 9.282 0.287 RESID 70 (K): N 122.850 122.850 128.553 -5.703 RESID 70 (K): HA 5.005 5.005 5.105 -0.100 RESID 70 (K): C 175.830 175.830 174.536 1.294 RESID 70 (K): CA 54.690 54.690 54.650 0.040 RESID 70 (K): CB 36.040 36.040 35.186 0.854 RESID 70 (K): H 8.612 8.612 8.963 -0.351 RESID 71 (Y): N 129.420 129.420 126.638 2.782 RESID 71 (Y): HA 5.302 5.302 5.334 -0.032 RESID 71 (Y): C 175.710 175.710 175.765 -0.055 RESID 71 (Y): CA 56.960 56.960 56.111 0.849 RESID 71 (Y): CB 40.330 40.330 40.904 -0.574 RESID 71 (Y): H 9.762 9.762 9.429 0.333 RESID 72 (T): N 119.820 119.820 121.312 -1.492 RESID 72 (T): HA 4.707 4.707 4.602 0.105 RESID 72 (T): C 173.860 173.860 173.649 0.211 RESID 72 (T): CA 63.250 63.250 62.974 0.276 RESID 72 (T): CB 69.370 69.370 68.954 0.416 RESID 72 (T): H 8.845 8.845 9.255 -0.410 RESID 73 (L): N 125.420 125.420 128.856 -3.436 RESID 73 (L): HA 5.129 5.129 5.211 -0.082 RESID 73 (L): C 175.760 175.760 175.801 -0.041 RESID 73 (L): CA 54.080 54.080 53.949 0.132 RESID 73 (L): CB 45.350 45.350 43.645 1.706 RESID 73 (L): H 8.929 8.929 9.408 -0.479 RESID 74 (E): N 120.090 120.090 124.072 -3.982 RESID 74 (E): HA 5.214 5.214 5.384 -0.170 RESID 74 (E): C 175.400 175.400 174.359 1.041 RESID 74 (E): CA 55.740 55.740 55.160 0.580 RESID 74 (E): CB 33.040 33.040 34.286 -1.246 RESID 74 (E): H 8.311 8.311 9.261 -0.950 RESID 75 (K): N 124.230 124.230 123.047 1.183 RESID 75 (K): HA 4.473 4.473 4.772 -0.299 RESID 75 (K): C 175.380 175.380 175.176 0.204 RESID 75 (K): CA 57.060 57.060 54.127 2.933 RESID 75 (K): CB 35.740 35.740 36.146 -0.406 RESID 75 (K): H 8.691 8.691 9.077 -0.386 RESID 76 (E): N 127.760 127.760 120.141 7.619 RESID 76 (E): HA 3.903 3.903 4.176 -0.273 RESID 76 (E): C 176.190 176.190 176.597 -0.407 RESID 76 (E): CA 57.450 57.450 56.750 0.700 RESID 76 (E): CB 27.830 27.830 27.048 0.782 RESID 76 (E): H 9.556 9.556 8.822 0.734 RESID 77 (G): N 106.560 106.560 112.316 -5.756 RESID 77 (G): C 174.320 174.320 174.166 0.154 RESID 77 (G): CA 45.640 45.640 45.115 0.525 RESID 77 (G): H 8.928 8.928 8.308 0.620 RESID 78 (K): N 121.600 121.600 120.959 0.641 RESID 78 (K): HA 4.585 4.585 4.593 -0.008 RESID 78 (K): C 175.240 175.240 174.275 0.965 RESID 78 (K): CA 55.380 55.380 55.481 -0.101 RESID 78 (K): CB 33.490 33.490 35.690 -2.200 RESID 78 (K): H 8.015 8.015 7.760 0.255 RESID 79 (K): N 120.990 120.990 119.381 1.609 RESID 79 (K): HA 5.199 5.199 5.006 0.193 RESID 79 (K): C 176.150 176.150 174.736 1.414 RESID 79 (K): CA 55.070 55.070 54.410 0.660 RESID 79 (K): CB 35.080 35.080 36.381 -1.301 RESID 79 (K): H 8.438 8.438 8.470 -0.032 RESID 80 (G): N 107.840 107.840 107.143 0.697 RESID 80 (G): C 170.430 170.430 171.857 -1.427 RESID 80 (G): CA 45.260 45.260 45.651 -0.391 RESID 80 (G): H 8.391 8.391 8.422 -0.031 RESID 81 (I): N 120.670 120.670 119.295 1.375 RESID 81 (I): HA 5.282 5.282 5.061 0.221 RESID 81 (I): C 175.210 175.210 174.714 0.496 RESID 81 (I): CA 58.640 58.640 60.134 -1.494 RESID 81 (I): CB 42.420 42.420 41.616 0.804 RESID 81 (I): H 8.623 8.623 9.174 -0.551 RESID 82 (V): N 121.970 121.970 125.673 -3.703 RESID 82 (V): HA 4.714 4.714 4.674 0.040 RESID 82 (V): C 174.230 174.230 174.847 -0.617 RESID 82 (V): CA 61.010 61.010 60.780 0.230 RESID 82 (V): CB 35.260 35.260 32.304 2.956 RESID 82 (V): H 8.967 8.967 9.167 -0.200 RESID 83 (H): N 129.690 129.690 127.919 1.771 RESID 83 (H): HA 5.219 5.219 4.959 0.260 RESID 83 (H): C 174.960 174.960 174.055 0.905 RESID 83 (H): CA 55.440 55.440 55.039 0.400 RESID 83 (H): CB 32.240 32.240 30.269 1.971 RESID 83 (H): H 8.960 8.960 9.480 -0.520 RESID 84 (V): N 125.620 125.620 126.953 -1.333 RESID 84 (V): HA 5.126 5.126 4.839 0.287 RESID 84 (V): C 174.590 174.590 174.463 0.127 RESID 84 (V): CA 62.230 62.230 61.291 0.939 RESID 84 (V): CB 34.020 34.020 32.525 1.495 RESID 84 (V): H 9.834 9.834 9.217 0.617 RESID 85 (K): N 125.370 125.370 126.664 -1.294 RESID 85 (K): HA 5.464 5.464 5.106 0.358 RESID 85 (K): C 174.890 174.890 174.599 0.291 RESID 85 (K): CA 54.210 54.210 53.513 0.697 RESID 85 (K): CB 36.430 36.430 36.410 0.020 RESID 85 (K): H 9.517 9.517 9.049 0.468 RESID 86 (L): N 123.830 123.830 122.662 1.168 RESID 86 (L): HA 5.147 5.147 4.623 0.524 RESID 86 (L): C 174.760 174.760 175.435 -0.675 RESID 86 (L): CA 54.210 54.210 54.136 0.074 RESID 86 (L): CB 44.830 44.830 43.564 1.266 RESID 86 (L): H 8.400 8.400 9.018 -0.618 RESID 87 (R): N 128.610 128.610 124.519 4.091 RESID 87 (R): HA 5.473 5.473 4.967 0.506 RESID 87 (R): C 176.130 176.130 174.488 1.642 RESID 87 (R): CA 54.970 54.970 54.519 0.452 RESID 87 (R): CB 34.230 34.230 34.219 0.010 RESID 87 (R): H 9.647 9.647 9.244 0.403 RESID 88 (K): N 122.810 122.810 128.211 -5.401 RESID 88 (K): HA 4.138 4.138 4.118 0.020 RESID 88 (K): C 174.890 174.890 175.270 -0.380 RESID 88 (K): CA 56.330 56.330 55.578 0.752 RESID 88 (K): CB 34.310 34.310 32.855 1.455 RESID 88 (K): H 8.510 8.510 8.798 -0.288 RESID 89 (I): N 120.880 120.880 130.515 -9.635 RESID 89 (I): HA 4.631 4.631 4.412 0.219 RESID 89 (I): C 176.400 176.400 174.439 1.961 RESID 89 (I): CA 60.670 60.670 61.321 -0.651 RESID 89 (I): CB 36.720 36.720 37.911 -1.192 RESID 89 (I): H 7.470 7.470 8.147 -0.677 RESID 90 (T): N 116.610 116.610 122.196 -5.586 RESID 90 (T): HA 4.700 4.700 4.594 0.106 RESID 90 (T): CA 59.100 59.100 60.181 -1.081 RESID 90 (T): CB 72.600 72.600 70.726 1.874 RESID 90 (T): H 7.701 7.701 8.453 -0.752 RESID 91 (E): HA 4.030 4.030 4.214 -0.184 RESID 91 (E): C 177.100 177.100 177.015 0.085 RESID 91 (E): CA 59.640 59.640 58.181 1.458 RESID 91 (E): CB 29.050 29.050 29.623 -0.573 RESID 92 (N): N 113.650 113.650 115.539 -1.889 RESID 92 (N): HA 4.700 4.700 4.759 -0.059 RESID 92 (N): C 174.100 174.100 174.475 -0.375 RESID 92 (N): CA 53.490 53.490 54.010 -0.520 RESID 92 (N): CB 39.270 39.270 39.383 -0.112 RESID 92 (N): H 7.915 7.915 8.360 -0.445 RESID 93 (C): N 120.190 120.190 120.918 -0.728 RESID 93 (C): HA 5.076 5.076 4.969 0.107 RESID 93 (C): CA 52.610 52.610 56.158 -3.548 RESID 93 (C): CB 42.090 42.090 30.248 11.842 RESID 93 (C): H 7.514 7.514 7.384 0.130 RESID 94 (P): HA 4.790 4.790 4.753 0.037 RESID 95 (P): HA 4.500 4.500 4.384 0.116 RESID 95 (P): C 177.770 177.770 176.528 1.242 RESID 95 (P): CA 62.740 62.740 62.664 0.076 RESID 95 (P): CB 32.100 32.100 32.199 -0.099 RESID 96 (V): N 123.600 123.600 119.996 3.604 RESID 96 (V): HA 3.947 3.947 4.064 -0.117 RESID 96 (V): C 175.780 175.780 175.972 -0.192 RESID 96 (V): CA 62.100 62.100 62.453 -0.353 RESID 96 (V): CB 32.580 32.580 32.405 0.175 RESID 96 (V): H 9.071 9.071 9.259 -0.188 RESID 97 (D): N 125.400 125.400 126.441 -1.041 RESID 97 (D): HA 4.670 4.670 4.796 -0.126 RESID 97 (D): C 175.410 175.410 175.926 -0.516 RESID 97 (D): CA 54.010 54.010 53.967 0.043 RESID 97 (D): CB 41.580 41.580 40.324 1.256 RESID 97 (D): H 8.313 8.313 8.619 -0.306 RESID 98 (G): N 108.310 108.310 107.893 0.417 RESID 98 (G): C 173.140 173.140 173.130 0.010 RESID 98 (G): CA 45.270 45.270 44.188 1.081 RESID 98 (G): H 7.838 7.838 7.543 0.295 RESID 99 (N): N 120.050 120.050 120.427 -0.377 RESID 99 (N): HA 5.182 5.182 4.655 0.527 RESID 99 (N): C 174.700 174.700 175.168 -0.468 RESID 99 (N): CA 53.120 53.120 53.226 -0.106 RESID 99 (N): CB 39.360 39.360 38.745 0.615 RESID 99 (N): H 8.685 8.685 8.676 0.009 RESID 100 (R): N 121.100 121.100 124.552 -3.452 RESID 100 (R): HA 4.909 4.909 4.820 0.089 RESID 100 (R): C 176.930 176.930 175.865 1.065 RESID 100 (R): CA 55.810 55.810 55.496 0.314 RESID 100 (R): CB 31.710 31.710 29.092 2.618 RESID 100 (R): H 8.502 8.502 8.039 0.463 RESID 101 (C): N 121.180 121.180 123.309 -2.129 RESID 101 (C): HA 4.706 4.706 4.410 0.296 RESID 101 (C): CA 55.270 55.270 58.400 -3.130 RESID 101 (C): H 8.607 8.607 8.237 0.370 RESID 102 (S): HA 4.565 4.565 4.456 0.109 RESID 102 (S): C 174.220 174.220 173.957 0.263 RESID 102 (S): CA 57.900 57.900 58.627 -0.727 RESID 102 (S): CB 63.700 63.700 62.284 1.416 RESID 103 (V): N 122.910 122.910 125.065 -2.155 RESID 103 (V): HA 4.222 4.222 4.203 0.019 RESID 103 (V): C 175.070 175.070 175.474 -0.404 RESID 103 (V): CA 62.440 62.440 62.129 0.311 RESID 103 (V): H 8.332 8.332 8.529 -0.197 RESID 104 (L): N 125.940 125.940 125.484 0.456 RESID 104 (L): HA 4.413 4.413 4.715 -0.302 RESID 104 (L): C 177.220 177.220 175.712 1.508 RESID 104 (L): CA 55.930 55.930 55.815 0.115 RESID 104 (L): CB 42.890 42.890 44.414 -1.524 RESID 104 (L): H 8.831 8.831 9.094 -0.263 RESID 105 (E): N 120.540 120.540 117.460 3.080 RESID 105 (E): HA 4.411 4.411 4.555 -0.144 RESID 105 (E): C 175.400 175.400 176.316 -0.916 RESID 105 (E): CA 55.890 55.890 55.164 0.726 RESID 105 (E): CB 30.460 30.460 32.415 -1.955 RESID 105 (E): H 8.070 8.070 7.832 0.238 RESID 106 (F): N 124.060 124.060 123.655 0.405 RESID 106 (F): HA 4.061 4.061 4.121 -0.060 RESID 106 (F): C 175.880 175.880 176.183 -0.303 RESID 106 (F): CA 62.120 62.120 61.580 0.540 RESID 106 (F): CB 39.670 39.670 39.514 0.156 RESID 106 (F): H 8.666 8.666 8.885 -0.219 RESID 107 (E): N 117.290 117.290 118.350 -1.060 RESID 107 (E): HA 3.886 3.886 3.756 0.130 RESID 107 (E): C 178.050 178.050 178.723 -0.673 RESID 107 (E): CA 59.360 59.360 59.062 0.298 RESID 107 (E): CB 29.330 29.330 28.984 0.346 RESID 107 (E): H 8.932 8.932 8.696 0.236 RESID 108 (R): N 117.240 117.240 119.486 -2.246 RESID 108 (R): HA 4.308 4.308 4.243 0.065 RESID 108 (R): C 177.930 177.930 178.166 -0.236 RESID 108 (R): CA 57.120 57.120 57.607 -0.487 RESID 108 (R): CB 31.110 31.110 30.161 0.949 RESID 108 (R): H 7.533 7.533 8.074 -0.541 RESID 109 (D): N 120.040 120.040 122.024 -1.984 RESID 109 (D): HA 4.600 4.600 4.332 0.268 RESID 109 (D): C 177.980 177.980 178.546 -0.566 RESID 109 (D): CA 56.810 56.810 58.157 -1.347 RESID 109 (D): CB 41.500 41.500 40.443 1.057 RESID 109 (D): H 8.295 8.295 7.809 0.486 RESID 110 (I): N 118.710 118.710 119.540 -0.830 RESID 110 (I): HA 3.794 3.794 3.646 0.148 RESID 110 (I): C 176.740 176.740 176.813 -0.073 RESID 110 (I): CA 61.850 61.850 63.131 -1.281 RESID 110 (I): CB 37.030 37.030 37.687 -0.657 RESID 110 (I): H 8.081 8.081 8.048 0.033 RESID 111 (E): N 121.140 121.140 120.553 0.587 RESID 111 (E): HA 3.962 3.962 3.927 0.035 RESID 111 (E): C 177.400 177.400 178.662 -1.262 RESID 111 (E): CA 59.600 59.600 59.815 -0.215 RESID 111 (E): CB 29.300 29.300 29.321 -0.021 RESID 111 (E): H 7.558 7.558 7.587 -0.029 RESID 112 (C): N 117.380 117.380 118.747 -1.367 RESID 112 (C): HA 4.103 4.103 4.255 -0.152 RESID 112 (C): C 176.570 176.570 177.212 -0.642 RESID 112 (C): CA 59.290 59.290 62.177 -2.887 RESID 112 (C): CB 41.910 41.910 26.479 15.431 RESID 112 (C): H 7.739 7.739 8.112 -0.373 RESID 113 (I): N 118.520 118.520 121.193 -2.673 RESID 113 (I): HA 3.833 3.833 3.569 0.264 RESID 113 (I): C 177.220 177.220 177.711 -0.491 RESID 113 (I): CA 63.410 63.410 65.718 -2.308 RESID 113 (I): CB 37.430 37.430 37.907 -0.477 RESID 113 (I): H 7.682 7.682 7.866 -0.184 RESID 114 (V): N 120.390 120.390 120.310 0.080 RESID 114 (V): HA 3.468 3.468 3.530 -0.062 RESID 114 (V): C 177.970 177.970 177.636 0.334 RESID 114 (V): CA 67.960 67.960 67.464 0.496 RESID 114 (V): CB 31.730 31.730 31.338 0.392 RESID 114 (V): H 7.765 7.765 8.466 -0.701 RESID 115 (K): N 118.840 118.840 119.572 -0.732 RESID 115 (K): HA 4.129 4.129 4.047 0.082 RESID 115 (K): C 178.870 178.870 178.923 -0.053 RESID 115 (K): CA 59.300 59.300 59.481 -0.181 RESID 115 (K): CB 31.910 31.910 32.047 -0.137 RESID 115 (K): H 8.314 8.314 7.959 0.355 RESID 116 (A): N 121.000 121.000 123.224 -2.224 RESID 116 (A): HA 4.226 4.226 4.161 0.065 RESID 116 (A): C 181.600 181.600 179.499 2.101 RESID 116 (A): CA 55.320 55.320 54.986 0.334 RESID 116 (A): CB 18.650 18.650 18.229 0.421 RESID 116 (A): H 7.427 7.427 7.765 -0.338 RESID 117 (I): N 120.090 120.090 119.146 0.944 RESID 117 (I): HA 3.313 3.313 3.468 -0.155 RESID 117 (I): C 177.630 177.630 177.828 -0.198 RESID 117 (I): CA 66.510 66.510 65.719 0.791 RESID 117 (I): CB 37.860 37.860 37.536 0.324 RESID 117 (I): H 8.121 8.121 8.090 0.031 RESID 118 (E): N 119.300 119.300 118.661 0.639 RESID 118 (E): HA 3.886 3.886 4.029 -0.143 RESID 118 (E): C 179.850 179.850 179.284 0.566 RESID 118 (E): CA 60.760 60.760 59.803 0.957 RESID 118 (E): CB 29.650 29.650 29.044 0.606 RESID 118 (E): H 8.657 8.657 8.591 0.066 RESID 119 (E): N 119.080 119.080 120.493 -1.413 RESID 119 (E): HA 4.068 4.068 4.170 -0.102 RESID 119 (E): C 178.670 178.670 178.714 -0.044 RESID 119 (E): CA 59.390 59.390 59.267 0.123 RESID 119 (E): CB 29.720 29.720 29.421 0.299 RESID 119 (E): H 8.596 8.596 8.010 0.586 RESID 120 (C): N 117.950 117.950 119.422 -1.472 RESID 120 (C): HA 4.442 4.442 4.800 -0.358 RESID 120 (C): C 177.280 177.280 177.353 -0.073 RESID 120 (C): CA 58.480 58.480 62.163 -3.683 RESID 120 (C): CB 39.420 39.420 26.062 13.358 RESID 120 (C): H 7.686 7.686 8.001 -0.315 RESID 121 (L): N 118.000 118.000 120.528 -2.528 RESID 121 (L): HA 4.021 4.021 4.309 -0.288 RESID 121 (L): C 179.010 179.010 179.743 -0.733 RESID 121 (L): CA 57.670 57.670 57.537 0.133 RESID 121 (L): CB 41.380 41.380 41.754 -0.374 RESID 121 (L): H 8.194 8.194 8.456 -0.262 RESID 122 (A): N 119.940 119.940 122.407 -2.467 RESID 122 (A): HA 4.226 4.226 4.180 0.046 RESID 122 (A): C 179.040 179.040 178.624 0.416 RESID 122 (A): CA 54.160 54.160 54.673 -0.513 RESID 122 (A): CB 18.880 18.880 18.931 -0.051 RESID 122 (A): H 7.974 7.974 8.034 -0.060 RESID 123 (K): N 117.940 117.940 115.436 2.504 RESID 123 (K): HA 4.191 4.191 4.222 -0.031 RESID 123 (K): C 177.770 177.770 177.198 0.572 RESID 123 (K): CA 57.710 57.710 55.154 2.556 RESID 123 (K): CB 32.570 32.570 32.282 0.288 RESID 123 (K): H 7.774 7.774 8.063 -0.289 RESID 124 (G): N 107.510 107.510 109.067 -1.557 RESID 124 (G): C 174.290 174.290 173.731 0.559 RESID 124 (G): CA 46.060 46.060 45.465 0.595 RESID 124 (G): H 8.084 8.084 7.368 0.716 RESID 125 (E): N 120.170 120.170 119.359 0.811 RESID 125 (E): HA 4.318 4.318 4.316 0.002 RESID 125 (E): C 176.940 176.940 174.440 2.500 RESID 125 (E): CA 56.780 56.780 55.766 1.014 RESID 125 (E): CB 30.760 30.760 30.811 -0.050 RESID 125 (E): H 7.997 7.997 7.965 0.032 RESID 126 (L): N 122.210 122.210 119.658 2.552 RESID 126 (L): HA 4.310 4.310 4.597 -0.287 RESID 126 (L): C 177.320 177.320 174.348 2.972 RESID 126 (L): CA 55.940 55.940 54.396 1.544 RESID 126 (L): CB 42.540 42.540 45.559 -3.019 RESID 126 (L): H 8.218 8.218 7.518 0.700 RESID 127 (N): N 119.250 119.250 123.534 -4.284 RESID 127 (N): HA 4.694 4.694 5.137 -0.443 RESID 127 (N): C 175.720 175.720 174.349 1.371 RESID 127 (N): CA 53.930 53.930 53.185 0.745 RESID 127 (N): CB 38.970 38.970 37.796 1.174 RESID 127 (N): H 8.445 8.445 8.681 -0.236 RESID 128 (S): N 116.060 116.060 121.172 -5.112 RESID 128 (S): HA 4.373 4.373 4.620 -0.247 RESID 128 (S): C 174.830 174.830 172.068 2.762 RESID 128 (S): CA 59.120 59.120 58.018 1.102 RESID 128 (S): CB 63.830 63.830 65.809 -1.979 RESID 128 (S): H 8.182 8.182 8.169 0.013 RESID 129 (K): N 122.520 122.520 126.734 -4.214 RESID 129 (K): HA 4.358 4.358 4.659 -0.301 RESID 129 (K): C 176.750 176.750 174.868 1.882 RESID 129 (K): CA 56.710 56.710 55.831 0.879 RESID 129 (K): CB 32.760 32.760 35.366 -2.606 RESID 129 (K): H 8.154 8.154 8.444 -0.290 RESID 130 (L): N 122.340 122.340 128.705 -6.365 RESID 130 (L): HA 4.328 4.328 4.424 -0.096 RESID 130 (L): C 177.430 177.430 175.762 1.668 RESID 130 (L): CA 57.430 57.430 53.868 3.562 RESID 130 (L): CB 42.380 42.380 42.202 0.178 RESID 130 (L): H 8.070 8.070 8.211 -0.141 RESID 131 (E): N 121.450 121.450 125.750 -4.300 RESID 131 (E): HA 4.295 4.295 4.198 0.097 RESID 131 (E): C 176.920 176.920 176.669 0.251 RESID 131 (E): CA 56.690 56.690 56.185 0.505 RESID 131 (E): CB 30.380 30.380 30.203 0.177 RESID 131 (E): H 8.250 8.250 8.329 -0.079 RESID 132 (G): N 109.900 109.900 113.907 -4.007 RESID 132 (G): C 173.770 173.770 173.713 0.057 RESID 132 (G): CA 45.290 45.290 44.904 0.386 RESID 132 (G): H 8.334 8.334 8.433 -0.099 RESID 133 (K): N 121.920 121.920 120.014 1.906 RESID 133 (K): HA 4.664 4.664 4.530 0.134 RESID 133 (K): CA 54.150 54.150 53.913 0.237 RESID 133 (K): CB 32.710 32.710 34.168 -1.458 RESID 133 (K): H 8.037 8.037 8.158 -0.121 RESID 134 (P): HA 4.451 4.451 4.474 -0.023 RESID 134 (P): C 176.670 176.670 175.975 0.695 RESID 134 (P): CA 62.940 62.940 63.194 -0.254 RESID 134 (P): CB 31.890 31.890 31.493 0.397 RESID 135 (I): N 122.710 122.710 126.010 -3.300 RESID 135 (I): HA 4.428 4.428 4.290 0.138 RESID 135 (I): CA 58.770 58.770 57.497 1.273 RESID 135 (I): CB 38.640 38.640 37.562 1.078 RESID 135 (I): H 8.227 8.227 7.781 0.446 RESID 136 (P): HA 4.372 4.372 4.432 -0.060 RESID 136 (P): C 176.330 176.330 175.606 0.724 RESID 136 (P): CA 63.250 63.250 62.455 0.795 RESID 136 (P): CB 32.010 32.010 32.457 -0.447 RESID 137 (N): HA 4.941 4.941 5.004 -0.063 RESID 137 (N): CA 51.270 51.270 51.442 -0.172 RESID 137 (N): CB 38.670 38.670 38.854 -0.184 RESID 137 (N): H 8.383 8.383 8.478 -0.095 RESID 138 (P): HA 4.404 4.404 4.523 -0.119 RESID 138 (P): C 177.210 177.210 175.484 1.726 RESID 138 (P): CA 63.310 63.310 62.799 0.511 RESID 138 (P): CB 32.100 32.100 31.395 0.705 RESID 139 (L): N 119.860 119.860 126.753 -6.893 RESID 139 (L): HA 4.301 4.301 4.438 -0.137 RESID 139 (L): C 177.640 177.640 176.921 0.719 RESID 139 (L): CA 55.610 55.610 54.741 0.869 RESID 139 (L): CB 41.540 41.540 42.734 -1.194 RESID 139 (L): H 8.096 8.096 7.805 0.291 RESID 140 (L): N 121.040 121.040 121.655 -0.615 RESID 140 (L): HA 4.315 4.315 4.042 0.273 RESID 140 (L): C 177.840 177.840 175.910 1.930 RESID 140 (L): CA 55.370 55.370 55.536 -0.167 RESID 140 (L): CB 42.390 42.390 39.676 2.714 RESID 140 (L): H 7.749 7.749 8.576 -0.827 RESID 141 (G): N 108.960 108.960 109.706 -0.746 RESID 141 (G): C 174.380 174.380 173.480 0.900 RESID 141 (G): CA 45.650 45.650 45.239 0.411 RESID 141 (G): H 8.231 8.231 8.227 0.004 RESID 142 (L): N 121.470 121.470 123.213 -1.743 RESID 142 (L): HA 4.336 4.336 4.741 -0.405 RESID 142 (L): C 177.390 177.390 175.157 2.233 RESID 142 (L): CA 55.630 55.630 55.176 0.454 RESID 142 (L): CB 42.600 42.600 43.764 -1.164 RESID 142 (L): H 8.004 8.004 8.443 -0.439 RESID 143 (D): N 120.770 120.770 122.790 -2.020 RESID 143 (D): HA 4.673 4.673 4.667 0.006 RESID 143 (D): C 176.870 176.870 175.538 1.332 RESID 143 (D): CA 54.400 54.400 53.631 0.769 RESID 143 (D): CB 41.170 41.170 41.484 -0.314 RESID 143 (D): H 8.380 8.380 8.403 -0.023 RESID 144 (S): N 116.820 116.820 117.799 -0.979 RESID 144 (S): HA 4.413 4.413 4.359 0.054 RESID 144 (S): C 175.300 175.300 174.698 0.602 RESID 144 (S): CA 59.190 59.190 59.876 -0.686 RESID 144 (S): CB 63.770 63.770 63.206 0.564 RESID 144 (S): H 8.298 8.298 8.068 0.230 RESID 145 (T): N 114.870 114.870 119.527 -4.657 RESID 145 (T): HA 4.419 4.419 4.345 0.074 RESID 145 (T): C 175.070 175.070 173.630 1.440 RESID 145 (T): CA 62.880 62.880 62.349 0.531 RESID 145 (T): CB 69.710 69.710 69.229 0.481 RESID 145 (T): H 8.208 8.208 8.496 -0.288 RESID 146 (R): N 122.450 122.450 122.627 -0.177 RESID 146 (R): HA 4.382 4.382 4.540 -0.158 RESID 146 (R): C 176.570 176.570 175.777 0.793 RESID 146 (R): CA 56.350 56.350 55.749 0.601 RESID 146 (R): CB 30.620 30.620 29.190 1.430 RESID 146 (R): H 8.122 8.122 7.944 0.178 RESID 147 (T): N 113.830 113.830 119.109 -5.279 RESID 147 (T): HA 4.400 4.400 4.148 0.252 RESID 147 (T): C 175.200 175.200 174.636 0.564 RESID 147 (T): CA 62.110 62.110 62.168 -0.058 RESID 147 (T): CB 69.950 69.950 69.079 0.870 RESID 147 (T): H 8.039 8.039 8.381 -0.342 N HA C CA CB H RESID 3 (Y): -4.176 0.424 0.674 -0.140 1.045 -0.402 RESID 4 (D): -1.763 0.265 1.074 0.068 0.507 -0.077 RESID 5 (V): -5.153 -0.026 1.250 1.225 -2.180 -0.307 RESID 6 (V): -0.812 -0.391 1.120 2.389 -0.662 0.524 RESID 7 (I): -2.719 -0.021 1.597 1.695 -0.026 0.219 RESID 8 (I): -3.429 0.145 ----- 1.059 2.866 0.402 RESID 9 (P): ----- -0.241 -1.495 -0.192 -1.218 ----- RESID 10 (E): -0.157 -0.047 -0.624 0.130 0.743 0.099 RESID 11 (S): -2.896 -0.008 -0.087 -2.155 1.069 0.204 RESID 12 (F): -2.018 0.211 0.982 0.938 1.601 0.066 RESID 13 (H): -3.174 -0.258 -0.056 -0.096 -3.047 0.048 RESID 14 (R): -0.914 -0.270 0.191 1.177 0.091 -0.631 RESID 15 (F): -6.948 0.063 0.423 -0.822 1.097 -0.520 RESID 16 (D): -7.167 -0.006 0.991 0.626 -1.106 0.461 RESID 17 (K): 1.558 0.185 -0.230 -1.101 -0.755 0.025 RESID 18 (H): 1.731 -0.222 1.954 0.516 -1.525 0.073 RESID 19 (N): 1.224 0.032 1.428 0.964 -2.471 0.649 RESID 20 (M): 0.420 0.542 3.274 -0.956 1.940 -0.993 RESID 21 (E): 1.545 -0.582 2.521 1.949 -2.587 0.090 RESID 22 (H): -5.167 -0.900 0.900 0.408 -1.163 -0.216 RESID 23 (I): -4.374 -0.202 1.860 2.201 -1.291 -0.890 RESID 24 (C): -2.612 0.029 ----- -2.814 14.280 0.419 RESID 25 (P): ----- 0.231 ----- ----- ----- ----- RESID 26 (P): ----- 0.109 -0.729 -0.119 0.003 ----- RESID 27 (M): -3.505 0.199 -0.569 -0.691 1.683 0.572 RESID 28 (V): -2.416 0.014 0.929 -0.767 0.975 -0.144 RESID 29 (I): 2.752 -0.141 1.953 1.768 -2.001 0.067 RESID 30 (G): -1.966 ----- 1.716 1.266 ----- -0.246 RESID 31 (D): 0.336 -0.558 -0.102 1.919 -2.229 1.093 RESID 32 (R): -3.695 0.189 1.070 -1.814 2.847 1.500 RESID 33 (S): -0.923 -0.058 -1.164 1.078 -0.530 -0.169 RESID 34 (Y): -0.187 -0.124 -0.281 -0.352 -0.117 0.218 RESID 35 (D): -3.399 -0.211 1.576 0.631 -0.256 0.346 RESID 36 (I): 0.006 -0.072 0.036 0.613 -0.047 0.010 RESID 37 (A): -1.082 -0.186 0.280 0.235 -0.248 0.377 RESID 38 (M): -2.027 0.203 0.206 -1.223 -1.598 0.491 RESID 39 (E): 0.004 0.069 1.515 0.561 -0.218 -0.386 RESID 40 (I): 0.790 -0.139 0.408 0.423 -1.374 -0.162 RESID 41 (V): -0.003 -0.107 1.423 0.540 -0.113 0.685 RESID 42 (N): 1.529 0.182 0.426 -0.493 -0.351 -0.123 RESID 43 (G): 3.781 ----- -0.565 0.475 ----- 0.231 RESID 44 (V): 0.352 -0.202 -0.754 0.846 0.077 0.708 RESID 45 (D): -1.248 -0.233 -1.636 0.263 1.800 -1.017 RESID 46 (R): -3.777 -0.137 1.003 0.241 -0.207 -0.492 RESID 47 (V): -1.103 0.145 0.830 -0.410 -0.166 0.216 RESID 48 (I): 2.018 -0.043 0.155 0.893 -0.854 0.274 RESID 49 (K): -2.437 -0.160 0.283 1.593 0.339 -0.250 RESID 50 (A): -4.199 -0.073 1.189 -0.163 0.047 -0.084 RESID 51 (S): -1.554 -0.121 -0.910 0.371 0.768 -0.530 RESID 52 (F): -1.760 0.009 -0.302 -0.545 0.671 0.273 RESID 53 (N): -2.474 -0.024 1.530 1.821 -1.953 -0.343 RESID 54 (A): -2.553 0.032 0.263 0.920 1.884 -0.074 RESID 55 (S): -3.019 -0.061 -0.814 0.152 1.574 -0.219 RESID 56 (V): -5.494 0.478 -1.634 -0.857 2.482 -0.229 RESID 57 (E): -3.543 -0.122 -0.763 -0.032 0.938 -0.758 RESID 58 (E): -0.735 -0.033 -0.492 -0.681 -0.373 -0.076 RESID 59 (L): 2.558 0.015 -0.113 0.660 -0.912 -0.721 RESID 60 (E): 0.858 -0.276 0.983 2.449 -0.806 -0.134 RESID 61 (G): 10.324 ----- 0.583 0.487 ----- 0.570 RESID 62 (E): 2.581 0.365 0.450 -1.185 0.839 1.228 RESID 63 (D): 1.971 -0.098 1.482 0.766 -0.200 -0.020 RESID 64 (C): -2.138 0.044 -0.188 -1.224 14.802 -0.391 RESID 65 (D): 0.730 -0.079 0.577 0.496 -2.133 0.209 RESID 66 (V): 3.305 0.057 0.158 -0.234 -0.878 0.497 RESID 67 (L): 1.186 -0.029 0.667 -0.035 -0.289 0.230 RESID 68 (Y): 2.286 0.756 0.460 -1.828 -4.186 0.297 RESID 69 (R): -0.920 0.139 -0.978 -0.113 2.429 0.287 RESID 70 (K): -5.703 -0.100 1.294 0.040 0.854 -0.351 RESID 71 (Y): 2.782 -0.032 -0.055 0.849 -0.574 0.333 RESID 72 (T): -1.492 0.105 0.211 0.276 0.416 -0.410 RESID 73 (L): -3.436 -0.082 -0.041 0.132 1.706 -0.479 RESID 74 (E): -3.982 -0.170 1.041 0.580 -1.246 -0.950 RESID 75 (K): 1.183 -0.299 0.204 2.933 -0.406 -0.386 RESID 76 (E): 7.619 -0.273 -0.407 0.700 0.782 0.734 RESID 77 (G): -5.756 ----- 0.154 0.525 ----- 0.620 RESID 78 (K): 0.641 -0.008 0.965 -0.101 -2.200 0.255 RESID 79 (K): 1.609 0.193 1.414 0.660 -1.301 -0.032 RESID 80 (G): 0.697 ----- -1.427 -0.391 ----- -0.031 RESID 81 (I): 1.375 0.221 0.496 -1.494 0.804 -0.551 RESID 82 (V): -3.703 0.040 -0.617 0.230 2.956 -0.200 RESID 83 (H): 1.771 0.260 0.905 0.400 1.971 -0.520 RESID 84 (V): -1.333 0.287 0.127 0.939 1.495 0.617 RESID 85 (K): -1.294 0.358 0.291 0.697 0.020 0.468 RESID 86 (L): 1.168 0.524 -0.675 0.074 1.266 -0.618 RESID 87 (R): 4.091 0.506 1.642 0.452 0.010 0.403 RESID 88 (K): -5.401 0.020 -0.380 0.752 1.455 -0.288 RESID 89 (I): -9.635 0.219 1.961 -0.651 -1.192 -0.677 RESID 90 (T): -5.586 0.106 ----- -1.081 1.874 -0.752 RESID 91 (E): ----- -0.184 0.085 1.458 -0.573 ----- RESID 92 (N): -1.889 -0.059 -0.375 -0.520 -0.112 -0.445 RESID 93 (C): -0.728 0.107 ----- -3.548 11.842 0.130 RESID 94 (P): ----- 0.037 ----- ----- ----- ----- RESID 95 (P): ----- 0.116 1.242 0.076 -0.099 ----- RESID 96 (V): 3.604 -0.117 -0.192 -0.353 0.175 -0.188 RESID 97 (D): -1.041 -0.126 -0.516 0.043 1.256 -0.306 RESID 98 (G): 0.417 ----- 0.010 1.081 ----- 0.295 RESID 99 (N): -0.377 0.527 -0.468 -0.106 0.615 0.009 RESID 100 (R): -3.452 0.089 1.065 0.314 2.618 0.463 RESID 101 (C): -2.129 0.296 ----- -3.130 ----- 0.370 RESID 102 (S): ----- 0.109 0.263 -0.727 1.416 ----- RESID 103 (V): -2.155 0.019 -0.404 0.311 ----- -0.197 RESID 104 (L): 0.456 -0.302 1.508 0.115 -1.524 -0.263 RESID 105 (E): 3.080 -0.144 -0.916 0.726 -1.955 0.238 RESID 106 (F): 0.405 -0.060 -0.303 0.540 0.156 -0.219 RESID 107 (E): -1.060 0.130 -0.673 0.298 0.346 0.236 RESID 108 (R): -2.246 0.065 -0.236 -0.487 0.949 -0.541 RESID 109 (D): -1.984 0.268 -0.566 -1.347 1.057 0.486 RESID 110 (I): -0.830 0.148 -0.073 -1.281 -0.657 0.033 RESID 111 (E): 0.587 0.035 -1.262 -0.215 -0.021 -0.029 RESID 112 (C): -1.367 -0.152 -0.642 -2.887 15.431 -0.373 RESID 113 (I): -2.673 0.264 -0.491 -2.308 -0.477 -0.184 RESID 114 (V): 0.080 -0.062 0.334 0.496 0.392 -0.701 RESID 115 (K): -0.732 0.082 -0.053 -0.181 -0.137 0.355 RESID 116 (A): -2.224 0.065 2.101 0.334 0.421 -0.338 RESID 117 (I): 0.944 -0.155 -0.198 0.791 0.324 0.031 RESID 118 (E): 0.639 -0.143 0.566 0.957 0.606 0.066 RESID 119 (E): -1.413 -0.102 -0.044 0.123 0.299 0.586 RESID 120 (C): -1.472 -0.358 -0.073 -3.683 13.358 -0.315 RESID 121 (L): -2.528 -0.288 -0.733 0.133 -0.374 -0.262 RESID 122 (A): -2.467 0.046 0.416 -0.513 -0.051 -0.060 RESID 123 (K): 2.504 -0.031 0.572 2.556 0.288 -0.289 RESID 124 (G): -1.557 ----- 0.559 0.595 ----- 0.716 RESID 125 (E): 0.811 0.002 2.500 1.014 -0.050 0.032 RESID 126 (L): 2.552 -0.287 2.972 1.544 -3.019 0.700 RESID 127 (N): -4.284 -0.443 1.371 0.745 1.174 -0.236 RESID 128 (S): -5.112 -0.247 2.762 1.102 -1.979 0.013 RESID 129 (K): -4.214 -0.301 1.882 0.879 -2.606 -0.290 RESID 130 (L): -6.365 -0.096 1.668 3.562 0.178 -0.141 RESID 131 (E): -4.300 0.097 0.251 0.505 0.177 -0.079 RESID 132 (G): -4.007 ----- 0.057 0.386 ----- -0.099 RESID 133 (K): 1.906 0.134 ----- 0.237 -1.458 -0.121 RESID 134 (P): ----- -0.023 0.695 -0.254 0.397 ----- RESID 135 (I): -3.300 0.138 ----- 1.273 1.078 0.446 RESID 136 (P): ----- -0.060 0.724 0.795 -0.447 ----- RESID 137 (N): ----- -0.063 ----- -0.172 -0.184 -0.095 RESID 138 (P): ----- -0.119 1.726 0.511 0.705 ----- RESID 139 (L): -6.893 -0.137 0.719 0.869 -1.194 0.291 RESID 140 (L): -0.615 0.273 1.930 -0.167 2.714 -0.827 RESID 141 (G): -0.746 ----- 0.900 0.411 ----- 0.004 RESID 142 (L): -1.743 -0.405 2.233 0.454 -1.164 -0.439 RESID 143 (D): -2.020 0.006 1.332 0.769 -0.314 -0.023 RESID 144 (S): -0.979 0.054 0.602 -0.686 0.564 0.230 RESID 145 (T): -4.657 0.074 1.440 0.531 0.481 -0.288 RESID 146 (R): -0.177 -0.158 0.793 0.601 1.430 0.178 RESID 147 (T): -5.279 0.252 0.564 -0.058 0.870 -0.342 DATA CS_STAT_INFO N RMS: 3.128 ppm Count: 135 Average Difference: 1.189 +/- 2.903 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 155 Average Difference: 0.014 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 1.089 ppm Count: 136 Average Difference: -0.453 +/- 0.994 ppm DATA CS_STAT_INFO CA RMS: 1.158 ppm Count: 144 Average Difference: -0.175 +/- 1.149 ppm DATA CS_STAT_INFO CB RMS: 3.021 ppm Count: 133 Average Difference: -0.520 +/- 2.988 ppm DATA CS_STAT_INFO HN RMS: 0.444 ppm Count: 136 Average Difference: 0.010 +/- 0.445 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (K): N 124.740 124.740 126.141 -1.401 RESID 2 (K): HA 4.810 4.810 5.128 -0.318 RESID 2 (K): C 173.640 173.640 175.834 -2.194 RESID 2 (K): CA 53.960 53.960 55.611 -1.651 RESID 2 (K): CB 34.850 34.850 33.575 1.275 RESID 2 (K): H 8.620 8.620 8.541 0.079 RESID 3 (Y): N 114.840 114.840 123.189 -8.349 RESID 3 (Y): HA 5.252 5.252 5.077 0.175 RESID 3 (Y): C 174.920 174.920 174.790 0.130 RESID 3 (Y): CA 57.360 57.360 56.979 0.381 RESID 3 (Y): CB 43.170 43.170 41.983 1.187 RESID 3 (Y): H 8.927 8.927 9.358 -0.431 RESID 4 (D): N 119.790 119.790 122.373 -2.583 RESID 4 (D): HA 5.479 5.479 5.107 0.372 RESID 4 (D): C 175.780 175.780 175.030 0.750 RESID 4 (D): CA 52.900 52.900 54.171 -1.271 RESID 4 (D): CB 43.970 43.970 43.082 0.888 RESID 4 (D): H 9.170 9.170 9.236 -0.066 RESID 5 (V): N 122.030 122.030 126.242 -4.212 RESID 5 (V): HA 4.722 4.722 4.447 0.275 RESID 5 (V): C 174.520 174.520 173.988 0.532 RESID 5 (V): CA 62.100 62.100 61.283 0.817 RESID 5 (V): CB 31.720 31.720 33.072 -1.352 RESID 5 (V): H 8.733 8.733 8.871 -0.138 RESID 6 (V): N 128.380 128.380 131.355 -2.975 RESID 6 (V): HA 4.646 4.646 4.584 0.062 RESID 6 (V): C 174.330 174.330 174.367 -0.037 RESID 6 (V): CA 61.750 61.750 61.642 0.108 RESID 6 (V): CB 34.060 34.060 32.206 1.854 RESID 6 (V): H 9.338 9.338 9.164 0.174 RESID 7 (I): N 127.540 127.540 129.162 -1.622 RESID 7 (I): HA 5.160 5.160 4.961 0.199 RESID 7 (I): C 175.260 175.260 173.725 1.535 RESID 7 (I): CA 60.210 60.210 58.769 1.441 RESID 7 (I): CB 40.100 40.100 40.398 -0.298 RESID 7 (I): H 9.295 9.295 9.154 0.141 RESID 8 (I): N 126.500 126.500 130.076 -3.576 RESID 8 (I): HA 4.762 4.762 4.642 0.120 RESID 8 (I): CA 58.790 58.790 57.724 1.066 RESID 8 (I): CB 41.100 41.100 38.803 2.297 RESID 8 (I): H 9.573 9.573 9.176 0.397 RESID 9 (P): HA 5.325 5.325 5.170 0.155 RESID 9 (P): C 174.390 174.390 175.750 -1.360 RESID 9 (P): CA 61.070 61.070 61.279 -0.209 RESID 9 (P): CB 31.600 31.600 32.549 -0.949 RESID 10 (E): N 120.480 120.480 122.709 -2.229 RESID 10 (E): HA 4.773 4.773 5.040 -0.267 RESID 10 (E): C 174.950 174.950 175.617 -0.667 RESID 10 (E): CA 55.600 55.600 54.086 1.514 RESID 10 (E): CB 33.980 33.980 33.417 0.563 RESID 10 (E): H 9.218 9.218 8.699 0.519 RESID 11 (S): N 117.470 117.470 116.823 0.647 RESID 11 (S): HA 4.686 4.686 4.667 0.019 RESID 11 (S): C 174.460 174.460 174.927 -0.467 RESID 11 (S): CA 57.490 57.490 58.222 -0.732 RESID 11 (S): CB 64.820 64.820 63.822 0.998 RESID 11 (S): H 8.595 8.595 8.581 0.014 RESID 12 (F): N 122.760 122.760 122.734 0.026 RESID 12 (F): HA 4.671 4.671 4.667 0.004 RESID 12 (F): C 175.440 175.440 174.183 1.257 RESID 12 (F): CA 58.580 58.580 54.752 3.828 RESID 12 (F): CB 39.940 39.940 36.735 3.205 RESID 12 (F): H 8.298 8.298 8.529 -0.231 RESID 13 (H): N 120.600 120.600 124.103 -3.503 RESID 13 (H): HA 4.615 4.615 4.709 -0.094 RESID 13 (H): C 174.530 174.530 175.141 -0.611 RESID 13 (H): CA 55.610 55.610 56.820 -1.210 RESID 13 (H): CB 31.000 31.000 31.592 -0.592 RESID 13 (H): H 8.243 8.243 8.372 -0.129 RESID 14 (R): N 122.290 122.290 120.274 2.016 RESID 14 (R): HA 4.219 4.219 4.585 -0.366 RESID 14 (R): C 176.070 176.070 174.622 1.448 RESID 14 (R): CA 56.580 56.580 54.740 1.840 RESID 14 (R): CB 30.790 30.790 32.812 -2.022 RESID 14 (R): H 8.320 8.320 7.906 0.414 RESID 15 (F): N 120.220 120.220 116.695 3.525 RESID 15 (F): HA 4.696 4.696 5.233 -0.537 RESID 15 (F): C 175.550 175.550 175.443 0.107 RESID 15 (F): CA 57.630 57.630 56.884 0.746 RESID 15 (F): CB 39.920 39.920 40.790 -0.870 RESID 15 (F): H 8.409 8.409 8.217 0.192 RESID 16 (D): N 121.370 121.370 126.312 -4.942 RESID 16 (D): HA 4.551 4.551 4.770 -0.219 RESID 16 (D): C 176.590 176.590 176.293 0.297 RESID 16 (D): CA 54.180 54.180 55.201 -1.021 RESID 16 (D): CB 41.410 41.410 42.165 -0.755 RESID 16 (D): H 8.397 8.397 8.624 -0.227 RESID 17 (K): N 119.880 119.880 117.804 2.076 RESID 17 (K): HA 4.167 4.167 4.456 -0.289 RESID 17 (K): C 176.550 176.550 177.217 -0.667 RESID 17 (K): CA 57.110 57.110 57.566 -0.456 RESID 17 (K): CB 32.420 32.420 33.917 -1.497 RESID 17 (K): H 8.188 8.188 8.587 -0.399 RESID 18 (H): N 118.390 118.390 115.891 2.499 RESID 18 (H): HA 4.650 4.650 4.780 -0.130 RESID 18 (H): C 175.020 175.020 174.657 0.363 RESID 18 (H): CA 56.260 56.260 55.912 0.348 RESID 18 (H): CB 30.010 30.010 32.191 -2.181 RESID 18 (H): H 8.339 8.339 8.350 -0.011 RESID 19 (N): N 118.700 118.700 119.928 -1.228 RESID 19 (N): HA 4.672 4.672 4.558 0.114 RESID 19 (N): C 175.170 175.170 174.232 0.938 RESID 19 (N): CA 53.800 53.800 53.851 -0.051 RESID 19 (N): CB 38.730 38.730 39.096 -0.366 RESID 19 (N): H 8.287 8.287 8.406 -0.119 RESID 20 (M): N 120.140 120.140 117.225 2.915 RESID 20 (M): HA 4.475 4.475 4.182 0.293 RESID 20 (M): C 176.470 176.470 173.590 2.880 RESID 20 (M): CA 55.640 55.640 56.128 -0.488 RESID 20 (M): CB 33.500 33.500 31.172 2.328 RESID 20 (M): H 8.495 8.495 8.801 -0.306 RESID 21 (E): N 120.920 120.920 119.052 1.868 RESID 21 (E): HA 4.201 4.201 4.132 0.069 RESID 21 (E): C 176.380 176.380 173.661 2.719 RESID 21 (E): CA 57.330 57.330 55.540 1.790 RESID 21 (E): CB 30.080 30.080 31.158 -1.078 RESID 21 (E): H 8.450 8.450 8.168 0.282 RESID 22 (H): N 119.650 119.650 123.274 -3.624 RESID 22 (H): HA 4.687 4.687 5.626 -0.939 RESID 22 (H): C 174.470 174.470 173.126 1.344 RESID 22 (H): CA 55.980 55.980 55.377 0.603 RESID 22 (H): CB 30.530 30.530 31.863 -1.333 RESID 22 (H): H 8.334 8.334 8.299 0.035 RESID 23 (I): N 121.910 121.910 125.293 -3.383 RESID 23 (I): HA 4.151 4.151 4.385 -0.234 RESID 23 (I): C 175.870 175.870 174.459 1.411 RESID 23 (I): CA 61.170 61.170 58.702 2.468 RESID 23 (I): CB 38.850 38.850 41.349 -2.499 RESID 23 (I): H 7.782 7.782 8.107 -0.325 RESID 24 (C): N 124.920 124.920 126.420 -1.500 RESID 24 (C): HA 4.794 4.794 4.805 -0.011 RESID 24 (C): CA 53.130 53.130 56.071 -2.941 RESID 24 (C): CB 42.470 42.470 28.774 13.696 RESID 24 (C): H 8.697 8.697 8.726 -0.029 RESID 25 (P): HA 4.730 4.730 4.589 0.141 RESID 26 (P): HA 4.754 4.754 4.437 0.317 RESID 26 (P): C 175.820 175.820 175.601 0.219 RESID 26 (P): CA 62.580 62.580 63.147 -0.567 RESID 26 (P): CB 32.590 32.590 32.520 0.070 RESID 27 (M): N 120.580 120.580 124.599 -4.019 RESID 27 (M): HA 5.180 5.180 5.219 -0.039 RESID 27 (M): C 174.810 174.810 174.249 0.561 RESID 27 (M): CA 53.270 53.270 54.627 -1.357 RESID 27 (M): CB 34.580 34.580 35.530 -0.950 RESID 27 (M): H 9.055 9.055 8.935 0.120 RESID 28 (V): N 122.030 122.030 126.583 -4.553 RESID 28 (V): HA 5.093 5.093 4.825 0.268 RESID 28 (V): C 175.710 175.710 174.517 1.193 RESID 28 (V): CA 60.650 60.650 60.977 -0.327 RESID 28 (V): CB 35.470 35.470 34.557 0.913 RESID 28 (V): H 8.575 8.575 9.131 -0.556 RESID 29 (I): N 129.440 129.440 126.405 3.035 RESID 29 (I): HA 4.366 4.366 4.470 -0.104 RESID 29 (I): C 176.490 176.490 174.243 2.247 RESID 29 (I): CA 61.260 61.260 60.725 0.535 RESID 29 (I): CB 37.960 37.960 39.685 -1.725 RESID 29 (I): H 9.200 9.200 8.795 0.405 RESID 30 (G): N 112.580 112.580 114.953 -2.373 RESID 30 (G): C 175.350 175.350 173.732 1.618 RESID 30 (G): CA 46.110 46.110 44.572 1.538 RESID 30 (G): H 8.525 8.525 8.708 -0.183 RESID 31 (D): N 121.320 121.320 120.376 0.944 RESID 31 (D): HA 4.103 4.103 4.671 -0.568 RESID 31 (D): C 175.530 175.530 174.833 0.697 RESID 31 (D): CA 55.530 55.530 53.855 1.675 RESID 31 (D): CB 39.620 39.620 41.126 -1.506 RESID 31 (D): H 9.133 9.133 8.042 1.091 RESID 32 (R): N 117.600 117.600 120.691 -3.091 RESID 32 (R): HA 5.031 5.031 4.872 0.159 RESID 32 (R): C 177.060 177.060 175.888 1.172 RESID 32 (R): CA 52.790 52.790 54.066 -1.276 RESID 32 (R): CB 34.650 34.650 32.336 2.314 RESID 32 (R): H 9.529 9.529 7.764 1.765 RESID 33 (S): N 116.150 116.150 116.086 0.064 RESID 33 (S): HA 4.819 4.819 5.564 -0.745 RESID 33 (S): C 174.290 174.290 175.611 -1.321 RESID 33 (S): CA 58.130 58.130 57.142 0.988 RESID 33 (S): CB 64.530 64.530 65.281 -0.751 RESID 33 (S): H 8.400 8.400 8.520 -0.120 RESID 34 (Y): N 122.110 122.110 122.435 -0.325 RESID 34 (Y): HA 3.385 3.385 3.664 -0.279 RESID 34 (Y): C 176.280 176.280 176.707 -0.427 RESID 34 (Y): CA 63.060 63.060 63.610 -0.550 RESID 34 (Y): CB 38.350 38.350 38.324 0.026 RESID 34 (Y): H 9.456 9.456 8.693 0.763 RESID 35 (D): N 114.640 114.640 118.786 -4.146 RESID 35 (D): HA 4.066 4.066 4.354 -0.288 RESID 35 (D): C 179.460 179.460 178.352 1.108 RESID 35 (D): CA 57.380 57.380 57.362 0.018 RESID 35 (D): CB 39.840 39.840 40.496 -0.656 RESID 35 (D): H 8.611 8.611 8.482 0.129 RESID 36 (I): N 120.860 120.860 119.763 1.097 RESID 36 (I): HA 3.848 3.848 3.780 0.068 RESID 36 (I): C 178.000 178.000 177.894 0.106 RESID 36 (I): CA 62.660 62.660 63.147 -0.487 RESID 36 (I): CB 36.700 36.700 37.168 -0.468 RESID 36 (I): H 7.298 7.298 7.478 -0.180 RESID 37 (A): N 123.260 123.260 123.594 -0.334 RESID 37 (A): HA 3.732 3.732 4.004 -0.272 RESID 37 (A): C 179.720 179.720 179.794 -0.074 RESID 37 (A): CA 55.720 55.720 55.372 0.348 RESID 37 (A): CB 17.980 17.980 18.304 -0.324 RESID 37 (A): H 8.906 8.906 8.481 0.425 RESID 38 (M): N 114.900 114.900 117.588 -2.688 RESID 38 (M): HA 4.282 4.282 4.008 0.274 RESID 38 (M): C 178.940 178.940 178.389 0.551 RESID 38 (M): CA 55.940 55.940 57.027 -1.087 RESID 38 (M): CB 29.570 29.570 31.231 -1.661 RESID 38 (M): H 8.237 8.237 8.267 -0.030 RESID 39 (E): N 120.020 120.020 120.564 -0.544 RESID 39 (E): HA 4.101 4.101 3.936 0.165 RESID 39 (E): C 180.880 180.880 178.838 2.042 RESID 39 (E): CA 59.630 59.630 59.550 0.080 RESID 39 (E): CB 29.050 29.050 29.742 -0.692 RESID 39 (E): H 7.517 7.517 8.141 -0.624 RESID 40 (I): N 122.000 122.000 120.292 1.708 RESID 40 (I): HA 3.710 3.710 3.847 -0.137 RESID 40 (I): C 177.890 177.890 177.590 0.300 RESID 40 (I): CA 65.240 65.240 64.763 0.477 RESID 40 (I): CB 36.900 36.900 38.279 -1.379 RESID 40 (I): H 8.220 8.220 7.788 0.432 RESID 41 (V): N 120.760 120.760 120.910 -0.150 RESID 41 (V): HA 3.386 3.386 3.542 -0.156 RESID 41 (V): C 179.090 179.090 177.834 1.256 RESID 41 (V): CA 67.860 67.860 67.347 0.513 RESID 41 (V): CB 31.330 31.330 31.304 0.026 RESID 41 (V): H 8.737 8.737 8.497 0.240 RESID 42 (N): N 119.950 119.950 118.411 1.539 RESID 42 (N): HA 4.607 4.607 4.481 0.126 RESID 42 (N): C 178.080 178.080 177.527 0.553 RESID 42 (N): CA 55.880 55.880 56.084 -0.204 RESID 42 (N): CB 37.490 37.490 38.074 -0.584 RESID 42 (N): H 8.542 8.542 8.723 -0.181 RESID 43 (G): N 112.070 112.070 108.859 3.211 RESID 43 (G): C 176.070 176.070 176.467 -0.397 RESID 43 (G): CA 47.590 47.590 47.159 0.431 RESID 43 (G): H 8.387 8.387 7.896 0.491 RESID 44 (V): N 122.900 122.900 122.392 0.508 RESID 44 (V): HA 3.527 3.527 3.696 -0.169 RESID 44 (V): C 176.700 176.700 177.369 -0.669 RESID 44 (V): CA 66.840 66.840 66.007 0.833 RESID 44 (V): CB 31.250 31.250 31.095 0.155 RESID 44 (V): H 9.078 9.078 8.554 0.524 RESID 45 (D): N 119.070 119.070 120.154 -1.084 RESID 45 (D): HA 4.192 4.192 4.310 -0.118 RESID 45 (D): C 176.540 176.540 179.065 -2.525 RESID 45 (D): CA 58.490 58.490 57.720 0.770 RESID 45 (D): CB 42.940 42.940 41.040 1.900 RESID 45 (D): H 7.745 7.745 8.494 -0.749 RESID 46 (R): N 115.750 115.750 118.970 -3.220 RESID 46 (R): HA 3.994 3.994 4.279 -0.285 RESID 46 (R): C 179.760 179.760 178.834 0.926 RESID 46 (R): CA 59.630 59.630 58.445 1.185 RESID 46 (R): CB 30.190 30.190 30.580 -0.390 RESID 46 (R): H 7.557 7.557 7.787 -0.230 RESID 47 (V): N 118.740 118.740 121.344 -2.604 RESID 47 (V): HA 3.912 3.912 3.733 0.179 RESID 47 (V): C 179.150 179.150 177.665 1.485 RESID 47 (V): CA 66.040 66.040 66.673 -0.633 RESID 47 (V): CB 31.770 31.770 31.927 -0.157 RESID 47 (V): H 8.187 8.187 8.083 0.104 RESID 48 (I): N 122.340 122.340 120.237 2.103 RESID 48 (I): HA 3.697 3.697 3.525 0.172 RESID 48 (I): C 178.130 178.130 178.090 0.040 RESID 48 (I): CA 66.640 66.640 65.644 0.996 RESID 48 (I): CB 36.630 36.630 37.396 -0.766 RESID 48 (I): H 8.786 8.786 8.546 0.240 RESID 49 (K): N 116.860 116.860 117.241 -0.381 RESID 49 (K): HA 4.059 4.059 4.215 -0.156 RESID 49 (K): C 178.120 178.120 176.808 1.312 RESID 49 (K): CA 60.270 60.270 58.144 2.126 RESID 49 (K): CB 33.100 33.100 32.464 0.636 RESID 49 (K): H 7.785 7.785 7.692 0.093 RESID 50 (A): N 117.520 117.520 120.590 -3.070 RESID 50 (A): HA 4.356 4.356 4.423 -0.068 RESID 50 (A): C 179.940 179.940 178.715 1.225 RESID 50 (A): CA 53.960 53.960 53.521 0.439 RESID 50 (A): CB 19.360 19.360 19.738 -0.378 RESID 50 (A): H 7.740 7.740 7.217 0.523 RESID 51 (S): N 111.860 111.860 113.659 -1.799 RESID 51 (S): HA 4.287 4.287 4.499 -0.212 RESID 51 (S): C 172.840 172.840 174.021 -1.181 RESID 51 (S): CA 60.610 60.610 60.698 -0.088 RESID 51 (S): CB 64.500 64.500 63.930 0.570 RESID 51 (S): H 7.957 7.957 8.614 -0.657 RESID 52 (F): N 116.210 116.210 117.720 -1.510 RESID 52 (F): HA 4.777 4.777 4.744 0.033 RESID 52 (F): C 174.210 174.210 174.800 -0.590 RESID 52 (F): CA 56.290 56.290 56.131 0.159 RESID 52 (F): CB 42.580 42.580 41.902 0.678 RESID 52 (F): H 7.901 7.901 7.935 -0.034 RESID 53 (N): N 117.890 117.890 121.003 -3.113 RESID 53 (N): HA 4.902 4.902 4.861 0.041 RESID 53 (N): C 175.120 175.120 173.359 1.761 RESID 53 (N): CA 53.950 53.950 52.565 1.385 RESID 53 (N): CB 37.550 37.550 39.144 -1.594 RESID 53 (N): H 8.205 8.205 8.712 -0.507 RESID 54 (A): N 125.300 125.300 127.411 -2.111 RESID 54 (A): HA 5.441 5.441 5.395 0.046 RESID 54 (A): C 176.800 176.800 175.832 0.968 RESID 54 (A): CA 51.560 51.560 50.245 1.315 RESID 54 (A): CB 24.080 24.080 22.273 1.807 RESID 54 (A): H 8.246 8.246 8.023 0.223 RESID 55 (S): N 115.850 115.850 116.128 -0.278 RESID 55 (S): HA 4.789 4.789 5.716 -0.927 RESID 55 (S): C 172.830 172.830 174.006 -1.176 RESID 55 (S): CA 57.200 57.200 56.132 1.068 RESID 55 (S): CB 65.460 65.460 65.148 0.312 RESID 55 (S): H 8.606 8.606 8.441 0.165 RESID 56 (V): N 121.700 121.700 122.308 -0.608 RESID 56 (V): HA 4.794 4.794 4.609 0.185 RESID 56 (V): C 173.160 173.160 173.905 -0.745 RESID 56 (V): CA 60.010 60.010 59.991 0.019 RESID 56 (V): CB 35.570 35.570 34.782 0.788 RESID 56 (V): H 8.648 8.648 8.406 0.242 RESID 57 (E): N 126.130 126.130 128.487 -2.357 RESID 57 (E): HA 4.512 4.512 4.643 -0.131 RESID 57 (E): C 174.090 174.090 174.912 -0.822 RESID 57 (E): CA 54.550 54.550 54.630 -0.081 RESID 57 (E): CB 33.910 33.910 32.251 1.659 RESID 57 (E): H 8.122 8.122 8.999 -0.877 RESID 58 (E): N 124.740 124.740 125.641 -0.901 RESID 58 (E): HA 4.687 4.687 4.817 -0.130 RESID 58 (E): C 175.410 175.410 175.430 -0.020 RESID 58 (E): CA 55.990 55.990 55.655 0.335 RESID 58 (E): CB 30.330 30.330 30.630 -0.299 RESID 58 (E): H 8.610 8.610 8.643 -0.033 RESID 59 (L): N 126.780 126.780 123.127 3.653 RESID 59 (L): HA 4.711 4.711 4.753 -0.042 RESID 59 (L): C 175.970 175.970 175.611 0.359 RESID 59 (L): CA 53.780 53.780 53.042 0.738 RESID 59 (L): CB 45.320 45.320 46.204 -0.884 RESID 59 (L): H 8.259 8.259 9.100 -0.841 RESID 60 (E): N 119.810 119.810 119.066 0.744 RESID 60 (E): HA 4.348 4.348 4.476 -0.128 RESID 60 (E): C 177.560 177.560 176.239 1.321 RESID 60 (E): CA 57.340 57.340 55.680 1.660 RESID 60 (E): CB 30.260 30.260 30.435 -0.175 RESID 60 (E): H 8.258 8.258 8.410 -0.152 RESID 61 (G): N 117.720 117.720 112.827 4.893 RESID 61 (G): C 174.320 174.320 173.356 0.964 RESID 61 (G): CA 44.570 44.570 44.232 0.338 RESID 61 (G): H 8.726 8.726 8.516 0.210 RESID 62 (E): N 121.700 121.700 118.870 2.830 RESID 62 (E): HA 4.531 4.531 4.215 0.316 RESID 62 (E): C 177.690 177.690 177.498 0.192 RESID 62 (E): CA 55.550 55.550 56.143 -0.593 RESID 62 (E): CB 31.300 31.300 30.460 0.840 RESID 62 (E): H 9.337 9.337 8.361 0.976 RESID 63 (D): N 120.760 120.760 118.914 1.846 RESID 63 (D): HA 4.330 4.330 4.399 -0.069 RESID 63 (D): C 178.080 178.080 176.853 1.227 RESID 63 (D): CA 57.930 57.930 57.283 0.647 RESID 63 (D): CB 40.770 40.770 40.802 -0.032 RESID 63 (D): H 8.632 8.632 8.896 -0.264 RESID 64 (C): N 113.520 113.520 114.305 -0.785 RESID 64 (C): HA 4.432 4.432 4.506 -0.074 RESID 64 (C): C 173.700 173.700 174.680 -0.980 RESID 64 (C): CA 57.170 57.170 58.670 -1.500 RESID 64 (C): CB 41.210 41.210 25.874 15.336 RESID 64 (C): H 7.962 7.962 8.354 -0.392 RESID 65 (D): N 120.200 120.200 119.720 0.480 RESID 65 (D): HA 5.190 5.190 5.239 -0.049 RESID 65 (D): C 176.540 176.540 176.652 -0.112 RESID 65 (D): CA 54.310 54.310 53.747 0.563 RESID 65 (D): CB 41.150 41.150 42.584 -1.435 RESID 65 (D): H 7.936 7.936 7.716 0.220 RESID 66 (V): N 122.070 122.070 118.569 3.501 RESID 66 (V): HA 4.267 4.267 4.270 -0.003 RESID 66 (V): C 176.000 176.000 175.321 0.679 RESID 66 (V): CA 63.190 63.190 63.344 -0.154 RESID 66 (V): CB 32.430 32.430 33.698 -1.268 RESID 66 (V): H 9.431 9.431 8.914 0.517 RESID 67 (L): N 119.700 119.700 119.001 0.699 RESID 67 (L): HA 4.639 4.639 4.698 -0.059 RESID 67 (L): C 174.400 174.400 173.699 0.701 RESID 67 (L): CA 55.100 55.100 55.122 -0.022 RESID 67 (L): CB 46.020 46.020 46.386 -0.366 RESID 67 (L): H 7.625 7.625 7.427 0.198 RESID 68 (Y): N 126.330 126.330 125.216 1.114 RESID 68 (Y): HA 5.850 5.850 5.456 0.394 RESID 68 (Y): C 173.460 173.460 173.086 0.374 RESID 68 (Y): CA 54.660 54.660 55.757 -1.097 RESID 68 (Y): CB 38.140 38.140 41.360 -3.220 RESID 68 (Y): H 9.086 9.086 8.801 0.285 RESID 69 (R): N 127.440 127.440 129.376 -1.936 RESID 69 (R): HA 4.860 4.860 5.103 -0.243 RESID 69 (R): C 173.030 173.030 174.202 -1.172 RESID 69 (R): CA 54.430 54.430 54.536 -0.106 RESID 69 (R): CB 35.030 35.030 34.154 0.876 RESID 69 (R): H 9.569 9.569 9.465 0.104 RESID 70 (K): N 122.850 122.850 127.288 -4.438 RESID 70 (K): HA 5.005 5.005 5.407 -0.402 RESID 70 (K): C 175.830 175.830 174.776 1.054 RESID 70 (K): CA 54.690 54.690 54.996 -0.306 RESID 70 (K): CB 36.040 36.040 35.834 0.206 RESID 70 (K): H 8.612 8.612 8.994 -0.382 RESID 71 (Y): N 129.420 129.420 123.848 5.572 RESID 71 (Y): HA 5.302 5.302 5.479 -0.177 RESID 71 (Y): C 175.710 175.710 175.264 0.446 RESID 71 (Y): CA 56.960 56.960 56.275 0.685 RESID 71 (Y): CB 40.330 40.330 42.956 -2.627 RESID 71 (Y): H 9.762 9.762 9.272 0.490 RESID 72 (T): N 119.820 119.820 120.697 -0.877 RESID 72 (T): HA 4.707 4.707 4.618 0.089 RESID 72 (T): C 173.860 173.860 173.288 0.572 RESID 72 (T): CA 63.250 63.250 62.167 1.083 RESID 72 (T): CB 69.370 69.370 69.400 -0.030 RESID 72 (T): H 8.845 8.845 8.898 -0.053 RESID 73 (L): N 125.420 125.420 128.068 -2.648 RESID 73 (L): HA 5.129 5.129 4.839 0.290 RESID 73 (L): C 175.760 175.760 175.763 -0.003 RESID 73 (L): CA 54.080 54.080 53.834 0.246 RESID 73 (L): CB 45.350 45.350 42.971 2.378 RESID 73 (L): H 8.929 8.929 9.054 -0.125 RESID 74 (E): N 120.090 120.090 123.628 -3.538 RESID 74 (E): HA 5.214 5.214 4.719 0.495 RESID 74 (E): C 175.400 175.400 174.661 0.739 RESID 74 (E): CA 55.740 55.740 55.209 0.531 RESID 74 (E): CB 33.040 33.040 31.165 1.875 RESID 74 (E): H 8.311 8.311 8.713 -0.402 RESID 75 (K): N 124.230 124.230 126.318 -2.088 RESID 75 (K): HA 4.473 4.473 4.493 -0.020 RESID 75 (K): C 175.380 175.380 176.041 -0.661 RESID 75 (K): CA 57.060 57.060 54.852 2.208 RESID 75 (K): CB 35.740 35.740 32.710 3.030 RESID 75 (K): H 8.691 8.691 8.897 -0.206 RESID 76 (E): N 127.760 127.760 124.723 3.037 RESID 76 (E): HA 3.903 3.903 3.963 -0.060 RESID 76 (E): C 176.190 176.190 175.864 0.326 RESID 76 (E): CA 57.450 57.450 57.408 0.042 RESID 76 (E): CB 27.830 27.830 27.241 0.588 RESID 76 (E): H 9.556 9.556 9.096 0.460 RESID 77 (G): N 106.560 106.560 104.302 2.258 RESID 77 (G): C 174.320 174.320 174.116 0.204 RESID 77 (G): CA 45.640 45.640 44.774 0.866 RESID 77 (G): H 8.928 8.928 8.331 0.597 RESID 78 (K): N 121.600 121.600 123.507 -1.907 RESID 78 (K): HA 4.585 4.585 4.438 0.147 RESID 78 (K): C 175.240 175.240 175.548 -0.308 RESID 78 (K): CA 55.380 55.380 55.446 -0.065 RESID 78 (K): CB 33.490 33.490 32.627 0.863 RESID 78 (K): H 8.015 8.015 8.183 -0.168 RESID 79 (K): N 120.990 120.990 124.024 -3.034 RESID 79 (K): HA 5.199 5.199 4.900 0.299 RESID 79 (K): C 176.150 176.150 175.877 0.273 RESID 79 (K): CA 55.070 55.070 54.965 0.105 RESID 79 (K): CB 35.080 35.080 35.583 -0.503 RESID 79 (K): H 8.438 8.438 8.382 0.056 RESID 80 (G): N 107.840 107.840 107.328 0.512 RESID 80 (G): C 170.430 170.430 171.091 -0.661 RESID 80 (G): CA 45.260 45.260 44.896 0.364 RESID 80 (G): H 8.391 8.391 7.867 0.524 RESID 81 (I): N 120.670 120.670 119.151 1.519 RESID 81 (I): HA 5.282 5.282 4.966 0.316 RESID 81 (I): C 175.210 175.210 173.198 2.012 RESID 81 (I): CA 58.640 58.640 58.599 0.041 RESID 81 (I): CB 42.420 42.420 42.230 0.190 RESID 81 (I): H 8.623 8.623 8.794 -0.171 RESID 82 (V): N 121.970 121.970 126.111 -4.141 RESID 82 (V): HA 4.714 4.714 4.831 -0.117 RESID 82 (V): C 174.230 174.230 174.279 -0.049 RESID 82 (V): CA 61.010 61.010 60.469 0.541 RESID 82 (V): CB 35.260 35.260 34.850 0.410 RESID 82 (V): H 8.967 8.967 8.936 0.031 RESID 83 (H): N 129.690 129.690 126.653 3.037 RESID 83 (H): HA 5.219 5.219 5.218 0.001 RESID 83 (H): C 174.960 174.960 174.059 0.901 RESID 83 (H): CA 55.440 55.440 54.376 1.064 RESID 83 (H): CB 32.240 32.240 31.487 0.753 RESID 83 (H): H 8.960 8.960 9.330 -0.370 RESID 84 (V): N 125.620 125.620 127.413 -1.793 RESID 84 (V): HA 5.126 5.126 4.501 0.625 RESID 84 (V): C 174.590 174.590 174.448 0.142 RESID 84 (V): CA 62.230 62.230 61.810 0.419 RESID 84 (V): CB 34.020 34.020 32.212 1.808 RESID 84 (V): H 9.834 9.834 9.347 0.487 RESID 85 (K): N 125.370 125.370 127.158 -1.788 RESID 85 (K): HA 5.464 5.464 5.136 0.328 RESID 85 (K): C 174.890 174.890 175.000 -0.110 RESID 85 (K): CA 54.210 54.210 53.977 0.233 RESID 85 (K): CB 36.430 36.430 34.794 1.636 RESID 85 (K): H 9.517 9.517 9.152 0.365 RESID 86 (L): N 123.830 123.830 126.428 -2.598 RESID 86 (L): HA 5.147 5.147 5.181 -0.034 RESID 86 (L): C 174.760 174.760 176.055 -1.295 RESID 86 (L): CA 54.210 54.210 53.709 0.501 RESID 86 (L): CB 44.830 44.830 43.342 1.488 RESID 86 (L): H 8.400 8.400 9.038 -0.638 RESID 87 (R): N 128.610 128.610 123.016 5.594 RESID 87 (R): HA 5.473 5.473 5.064 0.409 RESID 87 (R): C 176.130 176.130 175.329 0.801 RESID 87 (R): CA 54.970 54.970 54.398 0.572 RESID 87 (R): CB 34.230 34.230 33.362 0.868 RESID 87 (R): H 9.647 9.647 9.456 0.191 RESID 88 (K): N 122.810 122.810 123.513 -0.703 RESID 88 (K): HA 4.138 4.138 4.371 -0.233 RESID 88 (K): C 174.890 174.890 175.573 -0.683 RESID 88 (K): CA 56.330 56.330 54.757 1.573 RESID 88 (K): CB 34.310 34.310 32.378 1.932 RESID 88 (K): H 8.510 8.510 8.439 0.071 RESID 89 (I): N 120.880 120.880 129.969 -9.089 RESID 89 (I): HA 4.631 4.631 4.441 0.190 RESID 89 (I): C 176.400 176.400 175.154 1.246 RESID 89 (I): CA 60.670 60.670 61.538 -0.868 RESID 89 (I): CB 36.720 36.720 37.648 -0.928 RESID 89 (I): H 7.470 7.470 8.335 -0.865 RESID 90 (T): N 116.610 116.610 121.560 -4.950 RESID 90 (T): HA 4.700 4.700 4.611 0.089 RESID 90 (T): CA 59.100 59.100 60.082 -0.982 RESID 90 (T): CB 72.600 72.600 71.185 1.415 RESID 90 (T): H 7.701 7.701 8.440 -0.739 RESID 91 (E): HA 4.030 4.030 4.126 -0.096 RESID 91 (E): C 177.100 177.100 176.947 0.153 RESID 91 (E): CA 59.640 59.640 58.659 0.981 RESID 91 (E): CB 29.050 29.050 29.831 -0.781 RESID 92 (N): N 113.650 113.650 115.147 -1.497 RESID 92 (N): HA 4.700 4.700 4.745 -0.045 RESID 92 (N): C 174.100 174.100 174.533 -0.433 RESID 92 (N): CA 53.490 53.490 53.764 -0.274 RESID 92 (N): CB 39.270 39.270 39.059 0.211 RESID 92 (N): H 7.915 7.915 8.122 -0.207 RESID 93 (C): N 120.190 120.190 120.445 -0.255 RESID 93 (C): HA 5.076 5.076 4.982 0.094 RESID 93 (C): CA 52.610 52.610 56.691 -4.080 RESID 93 (C): CB 42.090 42.090 29.124 12.966 RESID 93 (C): H 7.514 7.514 7.794 -0.280 RESID 94 (P): HA 4.790 4.790 4.887 -0.097 RESID 95 (P): HA 4.500 4.500 4.576 -0.076 RESID 95 (P): C 177.770 177.770 175.718 2.052 RESID 95 (P): CA 62.740 62.740 62.250 0.490 RESID 95 (P): CB 32.100 32.100 32.500 -0.400 RESID 96 (V): N 123.600 123.600 120.771 2.829 RESID 96 (V): HA 3.947 3.947 4.286 -0.339 RESID 96 (V): C 175.780 175.780 175.439 0.341 RESID 96 (V): CA 62.100 62.100 60.513 1.587 RESID 96 (V): CB 32.580 32.580 33.749 -1.169 RESID 96 (V): H 9.071 9.071 8.052 1.019 RESID 97 (D): N 125.400 125.400 120.901 4.499 RESID 97 (D): HA 4.670 4.670 4.771 -0.101 RESID 97 (D): C 175.410 175.410 175.007 0.403 RESID 97 (D): CA 54.010 54.010 53.144 0.866 RESID 97 (D): CB 41.580 41.580 42.236 -0.655 RESID 97 (D): H 8.313 8.313 8.448 -0.135 RESID 98 (G): N 108.310 108.310 107.541 0.769 RESID 98 (G): C 173.140 173.140 173.630 -0.490 RESID 98 (G): CA 45.270 45.270 44.503 0.767 RESID 98 (G): H 7.838 7.838 8.111 -0.273 RESID 99 (N): N 120.050 120.050 120.045 0.005 RESID 99 (N): HA 5.182 5.182 4.560 0.622 RESID 99 (N): C 174.700 174.700 174.908 -0.208 RESID 99 (N): CA 53.120 53.120 53.880 -0.760 RESID 99 (N): CB 39.360 39.360 39.022 0.338 RESID 99 (N): H 8.685 8.685 8.320 0.365 RESID 100 (R): N 121.100 121.100 122.739 -1.639 RESID 100 (R): HA 4.909 4.909 4.881 0.028 RESID 100 (R): C 176.930 176.930 176.215 0.715 RESID 100 (R): CA 55.810 55.810 55.737 0.073 RESID 100 (R): CB 31.710 31.710 31.495 0.215 RESID 100 (R): H 8.502 8.502 8.243 0.259 RESID 101 (C): N 121.180 121.180 125.221 -4.041 RESID 101 (C): HA 4.706 4.706 4.451 0.255 RESID 101 (C): CA 55.270 55.270 58.270 -3.000 RESID 101 (C): H 8.607 8.607 8.672 -0.065 RESID 102 (S): HA 4.565 4.565 4.497 0.068 RESID 102 (S): C 174.220 174.220 174.104 0.116 RESID 102 (S): CA 57.900 57.900 57.984 -0.084 RESID 102 (S): CB 63.700 63.700 61.875 1.825 RESID 103 (V): N 122.910 122.910 124.797 -1.887 RESID 103 (V): HA 4.222 4.222 4.426 -0.204 RESID 103 (V): C 175.070 175.070 175.513 -0.443 RESID 103 (V): CA 62.440 62.440 62.985 -0.545 RESID 103 (V): H 8.332 8.332 8.091 0.241 RESID 104 (L): N 125.940 125.940 128.109 -2.169 RESID 104 (L): HA 4.413 4.413 4.702 -0.289 RESID 104 (L): C 177.220 177.220 175.373 1.847 RESID 104 (L): CA 55.930 55.930 54.380 1.550 RESID 104 (L): CB 42.890 42.890 43.770 -0.880 RESID 104 (L): H 8.831 8.831 9.551 -0.720 RESID 105 (E): N 120.540 120.540 118.036 2.504 RESID 105 (E): HA 4.411 4.411 4.638 -0.227 RESID 105 (E): C 175.400 175.400 178.013 -2.613 RESID 105 (E): CA 55.890 55.890 55.256 0.634 RESID 105 (E): CB 30.460 30.460 30.361 0.099 RESID 105 (E): H 8.070 8.070 8.129 -0.059 RESID 106 (F): N 124.060 124.060 123.628 0.432 RESID 106 (F): HA 4.061 4.061 4.102 -0.041 RESID 106 (F): C 175.880 175.880 176.918 -1.038 RESID 106 (F): CA 62.120 62.120 61.929 0.190 RESID 106 (F): CB 39.670 39.670 39.451 0.219 RESID 106 (F): H 8.666 8.666 8.855 -0.189 RESID 107 (E): N 117.290 117.290 118.707 -1.417 RESID 107 (E): HA 3.886 3.886 3.894 -0.008 RESID 107 (E): C 178.050 178.050 179.286 -1.236 RESID 107 (E): CA 59.360 59.360 60.037 -0.677 RESID 107 (E): CB 29.330 29.330 29.281 0.049 RESID 107 (E): H 8.932 8.932 8.786 0.146 RESID 108 (R): N 117.240 117.240 116.990 0.250 RESID 108 (R): HA 4.308 4.308 4.294 0.014 RESID 108 (R): C 177.930 177.930 178.262 -0.332 RESID 108 (R): CA 57.120 57.120 56.871 0.249 RESID 108 (R): CB 31.110 31.110 30.114 0.996 RESID 108 (R): H 7.533 7.533 8.084 -0.551 RESID 109 (D): N 120.040 120.040 122.348 -2.308 RESID 109 (D): HA 4.600 4.600 4.380 0.220 RESID 109 (D): C 177.980 177.980 178.617 -0.637 RESID 109 (D): CA 56.810 56.810 57.380 -0.570 RESID 109 (D): CB 41.500 41.500 40.364 1.135 RESID 109 (D): H 8.295 8.295 7.984 0.311 RESID 110 (I): N 118.710 118.710 119.461 -0.751 RESID 110 (I): HA 3.794 3.794 3.569 0.225 RESID 110 (I): C 176.740 176.740 176.708 0.032 RESID 110 (I): CA 61.850 61.850 63.619 -1.769 RESID 110 (I): CB 37.030 37.030 37.691 -0.661 RESID 110 (I): H 8.081 8.081 8.086 -0.005 RESID 111 (E): N 121.140 121.140 119.928 1.212 RESID 111 (E): HA 3.962 3.962 3.887 0.075 RESID 111 (E): C 177.400 177.400 178.427 -1.027 RESID 111 (E): CA 59.600 59.600 59.652 -0.052 RESID 111 (E): CB 29.300 29.300 29.579 -0.279 RESID 111 (E): H 7.558 7.558 7.839 -0.281 RESID 112 (C): N 117.380 117.380 119.475 -2.095 RESID 112 (C): HA 4.103 4.103 4.216 -0.113 RESID 112 (C): C 176.570 176.570 177.197 -0.627 RESID 112 (C): CA 59.290 59.290 62.845 -3.555 RESID 112 (C): CB 41.910 41.910 26.199 15.711 RESID 112 (C): H 7.739 7.739 8.436 -0.697 RESID 113 (I): N 118.520 118.520 120.967 -2.447 RESID 113 (I): HA 3.833 3.833 3.801 0.032 RESID 113 (I): C 177.220 177.220 178.608 -1.388 RESID 113 (I): CA 63.410 63.410 63.418 -0.008 RESID 113 (I): CB 37.430 37.430 36.632 0.798 RESID 113 (I): H 7.682 7.682 8.137 -0.455 RESID 114 (V): N 120.390 120.390 120.644 -0.254 RESID 114 (V): HA 3.468 3.468 3.433 0.035 RESID 114 (V): C 177.970 177.970 177.849 0.121 RESID 114 (V): CA 67.960 67.960 67.341 0.619 RESID 114 (V): CB 31.730 31.730 31.457 0.273 RESID 114 (V): H 7.765 7.765 8.375 -0.610 RESID 115 (K): N 118.840 118.840 120.266 -1.426 RESID 115 (K): HA 4.129 4.129 4.004 0.125 RESID 115 (K): C 178.870 178.870 178.590 0.280 RESID 115 (K): CA 59.300 59.300 59.439 -0.139 RESID 115 (K): CB 31.910 31.910 32.120 -0.210 RESID 115 (K): H 8.314 8.314 8.352 -0.038 RESID 116 (A): N 121.000 121.000 121.696 -0.696 RESID 116 (A): HA 4.226 4.226 4.377 -0.151 RESID 116 (A): C 181.600 181.600 180.252 1.348 RESID 116 (A): CA 55.320 55.320 54.791 0.529 RESID 116 (A): CB 18.650 18.650 18.387 0.263 RESID 116 (A): H 7.427 7.427 7.779 -0.352 RESID 117 (I): N 120.090 120.090 118.602 1.488 RESID 117 (I): HA 3.313 3.313 3.563 -0.250 RESID 117 (I): C 177.630 177.630 177.760 -0.130 RESID 117 (I): CA 66.510 66.510 65.577 0.933 RESID 117 (I): CB 37.860 37.860 37.722 0.138 RESID 117 (I): H 8.121 8.121 7.893 0.228 RESID 118 (E): N 119.300 119.300 120.053 -0.753 RESID 118 (E): HA 3.886 3.886 4.072 -0.186 RESID 118 (E): C 179.850 179.850 179.060 0.790 RESID 118 (E): CA 60.760 60.760 59.856 0.904 RESID 118 (E): CB 29.650 29.650 29.440 0.210 RESID 118 (E): H 8.657 8.657 8.602 0.055 RESID 119 (E): N 119.080 119.080 118.326 0.754 RESID 119 (E): HA 4.068 4.068 4.132 -0.064 RESID 119 (E): C 178.670 178.670 178.801 -0.131 RESID 119 (E): CA 59.390 59.390 59.184 0.207 RESID 119 (E): CB 29.720 29.720 29.121 0.599 RESID 119 (E): H 8.596 8.596 8.478 0.118 RESID 120 (C): N 117.950 117.950 120.194 -2.244 RESID 120 (C): HA 4.442 4.442 4.497 -0.055 RESID 120 (C): C 177.280 177.280 177.256 0.024 RESID 120 (C): CA 58.480 58.480 62.430 -3.950 RESID 120 (C): CB 39.420 39.420 25.872 13.547 RESID 120 (C): H 7.686 7.686 7.731 -0.045 RESID 121 (L): N 118.000 118.000 120.868 -2.868 RESID 121 (L): HA 4.021 4.021 4.263 -0.242 RESID 121 (L): C 179.010 179.010 179.802 -0.792 RESID 121 (L): CA 57.670 57.670 57.545 0.125 RESID 121 (L): CB 41.380 41.380 41.543 -0.163 RESID 121 (L): H 8.194 8.194 8.227 -0.033 RESID 122 (A): N 119.940 119.940 122.169 -2.229 RESID 122 (A): HA 4.226 4.226 4.076 0.150 RESID 122 (A): C 179.040 179.040 178.720 0.320 RESID 122 (A): CA 54.160 54.160 54.531 -0.371 RESID 122 (A): CB 18.880 18.880 18.557 0.323 RESID 122 (A): H 7.974 7.974 8.344 -0.370 RESID 123 (K): N 117.940 117.940 117.266 0.674 RESID 123 (K): HA 4.191 4.191 4.255 -0.064 RESID 123 (K): C 177.770 177.770 176.207 1.563 RESID 123 (K): CA 57.710 57.710 54.677 3.033 RESID 123 (K): CB 32.570 32.570 31.772 0.798 RESID 123 (K): H 7.774 7.774 8.045 -0.271 RESID 124 (G): N 107.510 107.510 107.422 0.088 RESID 124 (G): C 174.290 174.290 174.158 0.132 RESID 124 (G): CA 46.060 46.060 45.304 0.756 RESID 124 (G): H 8.084 8.084 7.230 0.854 RESID 125 (E): N 120.170 120.170 119.709 0.461 RESID 125 (E): HA 4.318 4.318 3.595 0.723 RESID 125 (E): C 176.940 176.940 175.126 1.814 RESID 125 (E): CA 56.780 56.780 57.101 -0.321 RESID 125 (E): CB 30.760 30.760 27.687 3.073 RESID 125 (E): H 7.997 7.997 8.398 -0.401 RESID 126 (L): N 122.210 122.210 118.915 3.295 RESID 126 (L): HA 4.310 4.310 4.589 -0.279 RESID 126 (L): C 177.320 177.320 175.601 1.719 RESID 126 (L): CA 55.940 55.940 52.799 3.141 RESID 126 (L): CB 42.540 42.540 46.731 -4.191 RESID 126 (L): H 8.218 8.218 7.571 0.647 RESID 127 (N): N 119.250 119.250 123.540 -4.290 RESID 127 (N): HA 4.694 4.694 4.577 0.117 RESID 127 (N): C 175.720 175.720 174.436 1.284 RESID 127 (N): CA 53.930 53.930 54.084 -0.154 RESID 127 (N): CB 38.970 38.970 38.254 0.716 RESID 127 (N): H 8.445 8.445 8.696 -0.251 RESID 128 (S): N 116.060 116.060 124.707 -8.647 RESID 128 (S): HA 4.373 4.373 4.606 -0.233 RESID 128 (S): C 174.830 174.830 172.395 2.435 RESID 128 (S): CA 59.120 59.120 57.867 1.253 RESID 128 (S): CB 63.830 63.830 65.073 -1.243 RESID 128 (S): H 8.182 8.182 8.304 -0.122 RESID 129 (K): N 122.520 122.520 121.869 0.651 RESID 129 (K): HA 4.358 4.358 4.034 0.324 RESID 129 (K): C 176.750 176.750 175.673 1.077 RESID 129 (K): CA 56.710 56.710 56.821 -0.111 RESID 129 (K): CB 32.760 32.760 31.853 0.907 RESID 129 (K): H 8.154 8.154 8.713 -0.559 RESID 130 (L): N 122.340 122.340 118.872 3.468 RESID 130 (L): HA 4.328 4.328 4.681 -0.353 RESID 130 (L): C 177.430 177.430 176.504 0.926 RESID 130 (L): CA 57.430 57.430 54.783 2.647 RESID 130 (L): CB 42.380 42.380 40.378 2.002 RESID 130 (L): H 8.070 8.070 8.545 -0.475 RESID 131 (E): N 121.450 121.450 122.311 -0.861 RESID 131 (E): HA 4.295 4.295 4.803 -0.508 RESID 131 (E): C 176.920 176.920 175.453 1.467 RESID 131 (E): CA 56.690 56.690 54.857 1.833 RESID 131 (E): CB 30.380 30.380 33.870 -3.490 RESID 131 (E): H 8.250 8.250 8.522 -0.272 RESID 132 (G): N 109.900 109.900 109.331 0.569 RESID 132 (G): C 173.770 173.770 173.322 0.448 RESID 132 (G): CA 45.290 45.290 44.538 0.752 RESID 132 (G): H 8.334 8.334 8.561 -0.227 RESID 133 (K): N 121.920 121.920 122.470 -0.550 RESID 133 (K): HA 4.664 4.664 4.973 -0.309 RESID 133 (K): CA 54.150 54.150 52.881 1.269 RESID 133 (K): CB 32.710 32.710 33.438 -0.728 RESID 133 (K): H 8.037 8.037 8.527 -0.490 RESID 134 (P): HA 4.451 4.451 4.756 -0.305 RESID 134 (P): C 176.670 176.670 175.765 0.905 RESID 134 (P): CA 62.940 62.940 62.829 0.111 RESID 134 (P): CB 31.890 31.890 30.777 1.113 RESID 135 (I): N 122.710 122.710 123.877 -1.167 RESID 135 (I): HA 4.428 4.428 4.495 -0.067 RESID 135 (I): CA 58.770 58.770 58.488 0.282 RESID 135 (I): CB 38.640 38.640 40.293 -1.653 RESID 135 (I): H 8.227 8.227 7.725 0.502 RESID 136 (P): HA 4.372 4.372 4.552 -0.180 RESID 136 (P): C 176.330 176.330 175.723 0.607 RESID 136 (P): CA 63.250 63.250 62.532 0.718 RESID 136 (P): CB 32.010 32.010 32.405 -0.395 RESID 137 (N): HA 4.941 4.941 5.058 -0.117 RESID 137 (N): CA 51.270 51.270 51.130 0.140 RESID 137 (N): CB 38.670 38.670 39.824 -1.154 RESID 137 (N): H 8.383 8.383 8.541 -0.158 RESID 138 (P): HA 4.404 4.404 4.432 -0.028 RESID 138 (P): C 177.210 177.210 175.729 1.481 RESID 138 (P): CA 63.310 63.310 63.574 -0.264 RESID 138 (P): CB 32.100 32.100 32.467 -0.367 RESID 139 (L): N 119.860 119.860 122.715 -2.855 RESID 139 (L): HA 4.301 4.301 4.598 -0.297 RESID 139 (L): C 177.640 177.640 174.442 3.198 RESID 139 (L): CA 55.610 55.610 54.094 1.516 RESID 139 (L): CB 41.540 41.540 42.071 -0.531 RESID 139 (L): H 8.096 8.096 7.737 0.358 RESID 140 (L): N 121.040 121.040 123.029 -1.989 RESID 140 (L): HA 4.315 4.315 5.169 -0.854 RESID 140 (L): C 177.840 177.840 176.408 1.432 RESID 140 (L): CA 55.370 55.370 52.776 2.594 RESID 140 (L): CB 42.390 42.390 43.017 -0.627 RESID 140 (L): H 7.749 7.749 8.011 -0.262 RESID 141 (G): N 108.960 108.960 111.277 -2.317 RESID 141 (G): C 174.380 174.380 171.709 2.671 RESID 141 (G): CA 45.650 45.650 45.162 0.488 RESID 141 (G): H 8.231 8.231 8.259 -0.028 RESID 142 (L): N 121.470 121.470 120.788 0.682 RESID 142 (L): HA 4.336 4.336 4.818 -0.482 RESID 142 (L): C 177.390 177.390 176.107 1.283 RESID 142 (L): CA 55.630 55.630 54.401 1.229 RESID 142 (L): CB 42.600 42.600 45.211 -2.611 RESID 142 (L): H 8.004 8.004 8.392 -0.388 RESID 143 (D): N 120.770 120.770 124.141 -3.371 RESID 143 (D): HA 4.673 4.673 4.736 -0.063 RESID 143 (D): C 176.870 176.870 174.656 2.214 RESID 143 (D): CA 54.400 54.400 54.056 0.344 RESID 143 (D): CB 41.170 41.170 41.485 -0.315 RESID 143 (D): H 8.380 8.380 8.642 -0.262 RESID 144 (S): N 116.820 116.820 117.080 -0.260 RESID 144 (S): HA 4.413 4.413 4.685 -0.272 RESID 144 (S): C 175.300 175.300 174.143 1.157 RESID 144 (S): CA 59.190 59.190 57.867 1.323 RESID 144 (S): CB 63.770 63.770 65.350 -1.581 RESID 144 (S): H 8.298 8.298 8.179 0.119 RESID 145 (T): N 114.870 114.870 122.454 -7.584 RESID 145 (T): HA 4.419 4.419 4.363 0.056 RESID 145 (T): C 175.070 175.070 174.419 0.651 RESID 145 (T): CA 62.880 62.880 61.962 0.918 RESID 145 (T): CB 69.710 69.710 67.420 2.290 RESID 145 (T): H 8.208 8.208 8.724 -0.516 RESID 146 (R): N 122.450 122.450 122.365 0.085 RESID 146 (R): HA 4.382 4.382 4.022 0.360 RESID 146 (R): C 176.570 176.570 174.909 1.661 RESID 146 (R): CA 56.350 56.350 57.341 -0.991 RESID 146 (R): CB 30.620 30.620 30.159 0.461 RESID 146 (R): H 8.122 8.122 8.028 0.094 RESID 147 (T): N 113.830 113.830 116.698 -2.868 RESID 147 (T): HA 4.400 4.400 4.266 0.134 RESID 147 (T): C 175.200 175.200 175.090 0.110 RESID 147 (T): CA 62.110 62.110 63.193 -1.083 RESID 147 (T): CB 69.950 69.950 69.055 0.895 RESID 147 (T): H 8.039 8.039 8.326 -0.287 N HA C CA CB H RESID 3 (Y): -8.349 0.175 0.130 0.381 1.187 -0.431 RESID 4 (D): -2.583 0.372 0.750 -1.271 0.888 -0.066 RESID 5 (V): -4.212 0.275 0.532 0.817 -1.352 -0.138 RESID 6 (V): -2.975 0.062 -0.037 0.108 1.854 0.174 RESID 7 (I): -1.622 0.199 1.535 1.441 -0.298 0.141 RESID 8 (I): -3.576 0.120 ----- 1.066 2.297 0.397 RESID 9 (P): ----- 0.155 -1.360 -0.209 -0.949 ----- RESID 10 (E): -2.229 -0.267 -0.667 1.514 0.563 0.519 RESID 11 (S): 0.647 0.019 -0.467 -0.732 0.998 0.014 RESID 12 (F): 0.026 0.004 1.257 3.828 3.205 -0.231 RESID 13 (H): -3.503 -0.094 -0.611 -1.210 -0.592 -0.129 RESID 14 (R): 2.016 -0.366 1.448 1.840 -2.022 0.414 RESID 15 (F): 3.525 -0.537 0.107 0.746 -0.870 0.192 RESID 16 (D): -4.942 -0.219 0.297 -1.021 -0.755 -0.227 RESID 17 (K): 2.076 -0.289 -0.667 -0.456 -1.497 -0.399 RESID 18 (H): 2.499 -0.130 0.363 0.348 -2.181 -0.011 RESID 19 (N): -1.228 0.114 0.938 -0.051 -0.366 -0.119 RESID 20 (M): 2.915 0.293 2.880 -0.488 2.328 -0.306 RESID 21 (E): 1.868 0.069 2.719 1.790 -1.078 0.282 RESID 22 (H): -3.624 -0.939 1.344 0.603 -1.333 0.035 RESID 23 (I): -3.383 -0.234 1.411 2.468 -2.499 -0.325 RESID 24 (C): -1.500 -0.011 ----- -2.941 13.696 -0.029 RESID 25 (P): ----- 0.141 ----- ----- ----- ----- RESID 26 (P): ----- 0.317 0.219 -0.567 0.070 ----- RESID 27 (M): -4.019 -0.039 0.561 -1.357 -0.950 0.120 RESID 28 (V): -4.553 0.268 1.193 -0.327 0.913 -0.556 RESID 29 (I): 3.035 -0.104 2.247 0.535 -1.725 0.405 RESID 30 (G): -2.373 ----- 1.618 1.538 ----- -0.183 RESID 31 (D): 0.944 -0.568 0.697 1.675 -1.506 1.091 RESID 32 (R): -3.091 0.159 1.172 -1.276 2.314 1.765 RESID 33 (S): 0.064 -0.745 -1.321 0.988 -0.751 -0.120 RESID 34 (Y): -0.325 -0.279 -0.427 -0.550 0.026 0.763 RESID 35 (D): -4.146 -0.288 1.108 0.018 -0.656 0.129 RESID 36 (I): 1.097 0.068 0.106 -0.487 -0.468 -0.180 RESID 37 (A): -0.334 -0.272 -0.074 0.348 -0.324 0.425 RESID 38 (M): -2.688 0.274 0.551 -1.087 -1.661 -0.030 RESID 39 (E): -0.544 0.165 2.042 0.080 -0.692 -0.624 RESID 40 (I): 1.708 -0.137 0.300 0.477 -1.379 0.432 RESID 41 (V): -0.150 -0.156 1.256 0.513 0.026 0.240 RESID 42 (N): 1.539 0.126 0.553 -0.204 -0.584 -0.181 RESID 43 (G): 3.211 ----- -0.397 0.431 ----- 0.491 RESID 44 (V): 0.508 -0.169 -0.669 0.833 0.155 0.524 RESID 45 (D): -1.084 -0.118 -2.525 0.770 1.900 -0.749 RESID 46 (R): -3.220 -0.285 0.926 1.185 -0.390 -0.230 RESID 47 (V): -2.604 0.179 1.485 -0.633 -0.157 0.104 RESID 48 (I): 2.103 0.172 0.040 0.996 -0.766 0.240 RESID 49 (K): -0.381 -0.156 1.312 2.126 0.636 0.093 RESID 50 (A): -3.070 -0.068 1.225 0.439 -0.378 0.523 RESID 51 (S): -1.799 -0.212 -1.181 -0.088 0.570 -0.657 RESID 52 (F): -1.510 0.033 -0.590 0.159 0.678 -0.034 RESID 53 (N): -3.113 0.041 1.761 1.385 -1.594 -0.507 RESID 54 (A): -2.111 0.046 0.968 1.315 1.807 0.223 RESID 55 (S): -0.278 -0.927 -1.176 1.068 0.312 0.165 RESID 56 (V): -0.608 0.185 -0.745 0.019 0.788 0.242 RESID 57 (E): -2.357 -0.131 -0.822 -0.081 1.659 -0.877 RESID 58 (E): -0.901 -0.130 -0.020 0.335 -0.299 -0.033 RESID 59 (L): 3.653 -0.042 0.359 0.738 -0.884 -0.841 RESID 60 (E): 0.744 -0.128 1.321 1.660 -0.175 -0.152 RESID 61 (G): 4.893 ----- 0.964 0.338 ----- 0.210 RESID 62 (E): 2.830 0.316 0.192 -0.593 0.840 0.976 RESID 63 (D): 1.846 -0.069 1.227 0.647 -0.032 -0.264 RESID 64 (C): -0.785 -0.074 -0.980 -1.500 15.336 -0.392 RESID 65 (D): 0.480 -0.049 -0.112 0.563 -1.435 0.220 RESID 66 (V): 3.501 -0.003 0.679 -0.154 -1.268 0.517 RESID 67 (L): 0.699 -0.059 0.701 -0.022 -0.366 0.198 RESID 68 (Y): 1.114 0.394 0.374 -1.097 -3.220 0.285 RESID 69 (R): -1.936 -0.243 -1.172 -0.106 0.876 0.104 RESID 70 (K): -4.438 -0.402 1.054 -0.306 0.206 -0.382 RESID 71 (Y): 5.572 -0.177 0.446 0.685 -2.627 0.490 RESID 72 (T): -0.877 0.089 0.572 1.083 -0.030 -0.053 RESID 73 (L): -2.648 0.290 -0.003 0.246 2.378 -0.125 RESID 74 (E): -3.538 0.495 0.739 0.531 1.875 -0.402 RESID 75 (K): -2.088 -0.020 -0.661 2.208 3.030 -0.206 RESID 76 (E): 3.037 -0.060 0.326 0.042 0.588 0.460 RESID 77 (G): 2.258 ----- 0.204 0.866 ----- 0.597 RESID 78 (K): -1.907 0.147 -0.308 -0.065 0.863 -0.168 RESID 79 (K): -3.034 0.299 0.273 0.105 -0.503 0.056 RESID 80 (G): 0.512 ----- -0.661 0.364 ----- 0.524 RESID 81 (I): 1.519 0.316 2.012 0.041 0.190 -0.171 RESID 82 (V): -4.141 -0.117 -0.049 0.541 0.410 0.031 RESID 83 (H): 3.037 0.001 0.901 1.064 0.753 -0.370 RESID 84 (V): -1.793 0.625 0.142 0.419 1.808 0.487 RESID 85 (K): -1.788 0.328 -0.110 0.233 1.636 0.365 RESID 86 (L): -2.598 -0.034 -1.295 0.501 1.488 -0.638 RESID 87 (R): 5.594 0.409 0.801 0.572 0.868 0.191 RESID 88 (K): -0.703 -0.233 -0.683 1.573 1.932 0.071 RESID 89 (I): -9.089 0.190 1.246 -0.868 -0.928 -0.865 RESID 90 (T): -4.950 0.089 ----- -0.982 1.415 -0.739 RESID 91 (E): ----- -0.096 0.153 0.981 -0.781 ----- RESID 92 (N): -1.497 -0.045 -0.433 -0.274 0.211 -0.207 RESID 93 (C): -0.255 0.094 ----- -4.080 12.966 -0.280 RESID 94 (P): ----- -0.097 ----- ----- ----- ----- RESID 95 (P): ----- -0.076 2.052 0.490 -0.400 ----- RESID 96 (V): 2.829 -0.339 0.341 1.587 -1.169 1.019 RESID 97 (D): 4.499 -0.101 0.403 0.866 -0.655 -0.135 RESID 98 (G): 0.769 ----- -0.490 0.767 ----- -0.273 RESID 99 (N): 0.005 0.622 -0.208 -0.760 0.338 0.365 RESID 100 (R): -1.639 0.028 0.715 0.073 0.215 0.259 RESID 101 (C): -4.041 0.255 ----- -3.000 ----- -0.065 RESID 102 (S): ----- 0.068 0.116 -0.084 1.825 ----- RESID 103 (V): -1.887 -0.204 -0.443 -0.545 ----- 0.241 RESID 104 (L): -2.169 -0.289 1.847 1.550 -0.880 -0.720 RESID 105 (E): 2.504 -0.227 -2.613 0.634 0.099 -0.059 RESID 106 (F): 0.432 -0.041 -1.038 0.190 0.219 -0.189 RESID 107 (E): -1.417 -0.008 -1.236 -0.677 0.049 0.146 RESID 108 (R): 0.250 0.014 -0.332 0.249 0.996 -0.551 RESID 109 (D): -2.308 0.220 -0.637 -0.570 1.135 0.311 RESID 110 (I): -0.751 0.225 0.032 -1.769 -0.661 -0.005 RESID 111 (E): 1.212 0.075 -1.027 -0.052 -0.279 -0.281 RESID 112 (C): -2.095 -0.113 -0.627 -3.555 15.711 -0.697 RESID 113 (I): -2.447 0.032 -1.388 -0.008 0.798 -0.455 RESID 114 (V): -0.254 0.035 0.121 0.619 0.273 -0.610 RESID 115 (K): -1.426 0.125 0.280 -0.139 -0.210 -0.038 RESID 116 (A): -0.696 -0.151 1.348 0.529 0.263 -0.352 RESID 117 (I): 1.488 -0.250 -0.130 0.933 0.138 0.228 RESID 118 (E): -0.753 -0.186 0.790 0.904 0.210 0.055 RESID 119 (E): 0.754 -0.064 -0.131 0.207 0.599 0.118 RESID 120 (C): -2.244 -0.055 0.024 -3.950 13.547 -0.045 RESID 121 (L): -2.868 -0.242 -0.792 0.125 -0.163 -0.033 RESID 122 (A): -2.229 0.150 0.320 -0.371 0.323 -0.370 RESID 123 (K): 0.674 -0.064 1.563 3.033 0.798 -0.271 RESID 124 (G): 0.088 ----- 0.132 0.756 ----- 0.854 RESID 125 (E): 0.461 0.723 1.814 -0.321 3.073 -0.401 RESID 126 (L): 3.295 -0.279 1.719 3.141 -4.191 0.647 RESID 127 (N): -4.290 0.117 1.284 -0.154 0.716 -0.251 RESID 128 (S): -8.647 -0.233 2.435 1.253 -1.243 -0.122 RESID 129 (K): 0.651 0.324 1.077 -0.111 0.907 -0.559 RESID 130 (L): 3.468 -0.353 0.926 2.647 2.002 -0.475 RESID 131 (E): -0.861 -0.508 1.467 1.833 -3.490 -0.272 RESID 132 (G): 0.569 ----- 0.448 0.752 ----- -0.227 RESID 133 (K): -0.550 -0.309 ----- 1.269 -0.728 -0.490 RESID 134 (P): ----- -0.305 0.905 0.111 1.113 ----- RESID 135 (I): -1.167 -0.067 ----- 0.282 -1.653 0.502 RESID 136 (P): ----- -0.180 0.607 0.718 -0.395 ----- RESID 137 (N): ----- -0.117 ----- 0.140 -1.154 -0.158 RESID 138 (P): ----- -0.028 1.481 -0.264 -0.367 ----- RESID 139 (L): -2.855 -0.297 3.198 1.516 -0.531 0.358 RESID 140 (L): -1.989 -0.854 1.432 2.594 -0.627 -0.262 RESID 141 (G): -2.317 ----- 2.671 0.488 ----- -0.028 RESID 142 (L): 0.682 -0.482 1.283 1.229 -2.611 -0.388 RESID 143 (D): -3.371 -0.063 2.214 0.344 -0.315 -0.262 RESID 144 (S): -0.260 -0.272 1.157 1.323 -1.581 0.119 RESID 145 (T): -7.584 0.056 0.651 0.918 2.290 -0.516 RESID 146 (R): 0.085 0.360 1.661 -0.991 0.461 0.094 RESID 147 (T): -2.868 0.134 0.110 -1.083 0.895 -0.287 DATA CS_STAT_INFO N RMS: 2.813 ppm Count: 135 Average Difference: 0.805 +/- 2.705 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 155 Average Difference: 0.046 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 1.147 ppm Count: 136 Average Difference: -0.418 +/- 1.072 ppm DATA CS_STAT_INFO CA RMS: 1.235 ppm Count: 144 Average Difference: -0.272 +/- 1.209 ppm DATA CS_STAT_INFO CB RMS: 3.065 ppm Count: 133 Average Difference: -0.550 +/- 3.027 ppm DATA CS_STAT_INFO HN RMS: 0.424 ppm Count: 136 Average Difference: 0.016 +/- 0.425 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (K): N 124.740 124.740 120.192 4.548 RESID 2 (K): HA 4.810 4.810 4.861 -0.051 RESID 2 (K): C 173.640 173.640 175.300 -1.660 RESID 2 (K): CA 53.960 53.960 55.066 -1.107 RESID 2 (K): CB 34.850 34.850 33.965 0.885 RESID 2 (K): H 8.620 8.620 8.488 0.132 RESID 3 (Y): N 114.840 114.840 122.927 -8.087 RESID 3 (Y): HA 5.252 5.252 5.169 0.083 RESID 3 (Y): C 174.920 174.920 174.546 0.374 RESID 3 (Y): CA 57.360 57.360 56.925 0.435 RESID 3 (Y): CB 43.170 43.170 42.353 0.817 RESID 3 (Y): H 8.927 8.927 9.500 -0.573 RESID 4 (D): N 119.790 119.790 121.487 -1.697 RESID 4 (D): HA 5.479 5.479 4.988 0.491 RESID 4 (D): C 175.780 175.780 175.118 0.662 RESID 4 (D): CA 52.900 52.900 53.002 -0.102 RESID 4 (D): CB 43.970 43.970 43.204 0.766 RESID 4 (D): H 9.170 9.170 9.229 -0.059 RESID 5 (V): N 122.030 122.030 127.291 -5.261 RESID 5 (V): HA 4.722 4.722 4.546 0.176 RESID 5 (V): C 174.520 174.520 174.631 -0.111 RESID 5 (V): CA 62.100 62.100 61.579 0.521 RESID 5 (V): CB 31.720 31.720 31.996 -0.276 RESID 5 (V): H 8.733 8.733 9.123 -0.390 RESID 6 (V): N 128.380 128.380 129.433 -1.053 RESID 6 (V): HA 4.646 4.646 4.695 -0.049 RESID 6 (V): C 174.330 174.330 174.420 -0.090 RESID 6 (V): CA 61.750 61.750 60.981 0.769 RESID 6 (V): CB 34.060 34.060 32.008 2.052 RESID 6 (V): H 9.338 9.338 9.095 0.243 RESID 7 (I): N 127.540 127.540 129.638 -2.098 RESID 7 (I): HA 5.160 5.160 5.004 0.156 RESID 7 (I): C 175.260 175.260 173.908 1.352 RESID 7 (I): CA 60.210 60.210 58.788 1.422 RESID 7 (I): CB 40.100 40.100 39.940 0.160 RESID 7 (I): H 9.295 9.295 9.145 0.150 RESID 8 (I): N 126.500 126.500 130.079 -3.579 RESID 8 (I): HA 4.762 4.762 4.623 0.139 RESID 8 (I): CA 58.790 58.790 58.306 0.484 RESID 8 (I): CB 41.100 41.100 38.951 2.149 RESID 8 (I): H 9.573 9.573 9.190 0.383 RESID 9 (P): HA 5.325 5.325 5.573 -0.248 RESID 9 (P): C 174.390 174.390 175.916 -1.526 RESID 9 (P): CA 61.070 61.070 61.317 -0.247 RESID 9 (P): CB 31.600 31.600 32.565 -0.965 RESID 10 (E): N 120.480 120.480 119.467 1.013 RESID 10 (E): HA 4.773 4.773 4.684 0.089 RESID 10 (E): C 174.950 174.950 174.820 0.130 RESID 10 (E): CA 55.600 55.600 55.294 0.306 RESID 10 (E): CB 33.980 33.980 33.325 0.655 RESID 10 (E): H 9.218 9.218 9.240 -0.022 RESID 11 (S): N 117.470 117.470 116.565 0.905 RESID 11 (S): HA 4.686 4.686 4.522 0.164 RESID 11 (S): C 174.460 174.460 174.573 -0.113 RESID 11 (S): CA 57.490 57.490 57.421 0.069 RESID 11 (S): CB 64.820 64.820 63.857 0.963 RESID 11 (S): H 8.595 8.595 8.529 0.066 RESID 12 (F): N 122.760 122.760 124.370 -1.610 RESID 12 (F): HA 4.671 4.671 4.712 -0.041 RESID 12 (F): C 175.440 175.440 173.958 1.482 RESID 12 (F): CA 58.580 58.580 55.041 3.538 RESID 12 (F): CB 39.940 39.940 36.424 3.516 RESID 12 (F): H 8.298 8.298 8.599 -0.301 RESID 13 (H): N 120.600 120.600 120.745 -0.145 RESID 13 (H): HA 4.615 4.615 4.898 -0.283 RESID 13 (H): C 174.530 174.530 174.836 -0.306 RESID 13 (H): CA 55.610 55.610 54.124 1.486 RESID 13 (H): CB 31.000 31.000 33.092 -2.092 RESID 13 (H): H 8.243 8.243 7.802 0.441 RESID 14 (R): N 122.290 122.290 123.293 -1.003 RESID 14 (R): HA 4.219 4.219 4.578 -0.359 RESID 14 (R): C 176.070 176.070 175.698 0.372 RESID 14 (R): CA 56.580 56.580 54.969 1.611 RESID 14 (R): CB 30.790 30.790 30.773 0.017 RESID 14 (R): H 8.320 8.320 8.882 -0.562 RESID 15 (F): N 120.220 120.220 126.217 -5.997 RESID 15 (F): HA 4.696 4.696 4.699 -0.003 RESID 15 (F): C 175.550 175.550 175.226 0.324 RESID 15 (F): CA 57.630 57.630 58.535 -0.905 RESID 15 (F): CB 39.920 39.920 38.994 0.926 RESID 15 (F): H 8.409 8.409 8.947 -0.538 RESID 16 (D): N 121.370 121.370 127.460 -6.090 RESID 16 (D): HA 4.551 4.551 4.336 0.215 RESID 16 (D): C 176.590 176.590 175.947 0.643 RESID 16 (D): CA 54.180 54.180 55.996 -1.816 RESID 16 (D): CB 41.410 41.410 42.282 -0.872 RESID 16 (D): H 8.397 8.397 8.697 -0.300 RESID 17 (K): N 119.880 119.880 117.377 2.503 RESID 17 (K): HA 4.167 4.167 4.225 -0.058 RESID 17 (K): C 176.550 176.550 177.007 -0.457 RESID 17 (K): CA 57.110 57.110 57.444 -0.334 RESID 17 (K): CB 32.420 32.420 33.311 -0.891 RESID 17 (K): H 8.188 8.188 8.464 -0.276 RESID 18 (H): N 118.390 118.390 116.589 1.801 RESID 18 (H): HA 4.650 4.650 4.803 -0.153 RESID 18 (H): C 175.020 175.020 175.353 -0.333 RESID 18 (H): CA 56.260 56.260 57.192 -0.932 RESID 18 (H): CB 30.010 30.010 32.148 -2.138 RESID 18 (H): H 8.339 8.339 8.475 -0.136 RESID 19 (N): N 118.700 118.700 120.177 -1.477 RESID 19 (N): HA 4.672 4.672 4.840 -0.168 RESID 19 (N): C 175.170 175.170 174.746 0.424 RESID 19 (N): CA 53.800 53.800 53.341 0.459 RESID 19 (N): CB 38.730 38.730 37.877 0.853 RESID 19 (N): H 8.287 8.287 8.644 -0.357 RESID 20 (M): N 120.140 120.140 121.669 -1.529 RESID 20 (M): HA 4.475 4.475 4.635 -0.160 RESID 20 (M): C 176.470 176.470 173.681 2.789 RESID 20 (M): CA 55.640 55.640 56.288 -0.648 RESID 20 (M): CB 33.500 33.500 33.703 -0.203 RESID 20 (M): H 8.495 8.495 8.544 -0.049 RESID 21 (E): N 120.920 120.920 125.323 -4.403 RESID 21 (E): HA 4.201 4.201 4.741 -0.540 RESID 21 (E): C 176.380 176.380 173.484 2.896 RESID 21 (E): CA 57.330 57.330 57.361 -0.030 RESID 21 (E): CB 30.080 30.080 33.367 -3.288 RESID 21 (E): H 8.450 8.450 9.081 -0.631 RESID 22 (H): N 119.650 119.650 124.900 -5.250 RESID 22 (H): HA 4.687 4.687 4.980 -0.293 RESID 22 (H): C 174.470 174.470 172.464 2.006 RESID 22 (H): CA 55.980 55.980 56.456 -0.476 RESID 22 (H): CB 30.530 30.530 31.724 -1.194 RESID 22 (H): H 8.334 8.334 8.910 -0.576 RESID 23 (I): N 121.910 121.910 126.791 -4.881 RESID 23 (I): HA 4.151 4.151 4.186 -0.035 RESID 23 (I): C 175.870 175.870 174.065 1.805 RESID 23 (I): CA 61.170 61.170 58.662 2.508 RESID 23 (I): CB 38.850 38.850 39.962 -1.113 RESID 23 (I): H 7.782 7.782 8.619 -0.837 RESID 24 (C): N 124.920 124.920 126.690 -1.770 RESID 24 (C): HA 4.794 4.794 4.685 0.109 RESID 24 (C): CA 53.130 53.130 55.665 -2.535 RESID 24 (C): CB 42.470 42.470 27.674 14.796 RESID 24 (C): H 8.697 8.697 8.148 0.549 RESID 25 (P): HA 4.730 4.730 4.386 0.344 RESID 26 (P): HA 4.754 4.754 4.261 0.493 RESID 26 (P): C 175.820 175.820 176.110 -0.290 RESID 26 (P): CA 62.580 62.580 62.926 -0.346 RESID 26 (P): CB 32.590 32.590 32.575 0.015 RESID 27 (M): N 120.580 120.580 123.390 -2.810 RESID 27 (M): HA 5.180 5.180 4.992 0.188 RESID 27 (M): C 174.810 174.810 175.610 -0.800 RESID 27 (M): CA 53.270 53.270 55.639 -2.369 RESID 27 (M): CB 34.580 34.580 34.806 -0.226 RESID 27 (M): H 9.055 9.055 8.817 0.238 RESID 28 (V): N 122.030 122.030 123.182 -1.152 RESID 28 (V): HA 5.093 5.093 4.876 0.217 RESID 28 (V): C 175.710 175.710 174.858 0.852 RESID 28 (V): CA 60.650 60.650 61.244 -0.594 RESID 28 (V): CB 35.470 35.470 34.099 1.371 RESID 28 (V): H 8.575 8.575 8.607 -0.032 RESID 29 (I): N 129.440 129.440 126.857 2.583 RESID 29 (I): HA 4.366 4.366 4.493 -0.127 RESID 29 (I): C 176.490 176.490 174.822 1.668 RESID 29 (I): CA 61.260 61.260 58.595 2.665 RESID 29 (I): CB 37.960 37.960 37.380 0.580 RESID 29 (I): H 9.200 9.200 9.040 0.160 RESID 30 (G): N 112.580 112.580 111.868 0.712 RESID 30 (G): C 175.350 175.350 173.515 1.835 RESID 30 (G): CA 46.110 46.110 43.363 2.747 RESID 30 (G): H 8.525 8.525 8.394 0.131 RESID 31 (D): N 121.320 121.320 119.494 1.826 RESID 31 (D): HA 4.103 4.103 4.306 -0.203 RESID 31 (D): C 175.530 175.530 174.991 0.539 RESID 31 (D): CA 55.530 55.530 55.195 0.335 RESID 31 (D): CB 39.620 39.620 40.390 -0.770 RESID 31 (D): H 9.133 9.133 8.072 1.061 RESID 32 (R): N 117.600 117.600 121.627 -4.027 RESID 32 (R): HA 5.031 5.031 4.866 0.165 RESID 32 (R): C 177.060 177.060 175.061 1.999 RESID 32 (R): CA 52.790 52.790 53.891 -1.101 RESID 32 (R): CB 34.650 34.650 34.312 0.338 RESID 32 (R): H 9.529 9.529 8.015 1.514 RESID 33 (S): N 116.150 116.150 118.610 -2.460 RESID 33 (S): HA 4.819 4.819 5.114 -0.295 RESID 33 (S): C 174.290 174.290 175.641 -1.351 RESID 33 (S): CA 58.130 58.130 57.222 0.908 RESID 33 (S): CB 64.530 64.530 64.791 -0.261 RESID 33 (S): H 8.400 8.400 8.381 0.019 RESID 34 (Y): N 122.110 122.110 123.618 -1.508 RESID 34 (Y): HA 3.385 3.385 3.636 -0.251 RESID 34 (Y): C 176.280 176.280 176.771 -0.491 RESID 34 (Y): CA 63.060 63.060 63.108 -0.048 RESID 34 (Y): CB 38.350 38.350 38.305 0.045 RESID 34 (Y): H 9.456 9.456 9.175 0.281 RESID 35 (D): N 114.640 114.640 119.410 -4.770 RESID 35 (D): HA 4.066 4.066 4.229 -0.163 RESID 35 (D): C 179.460 179.460 178.477 0.983 RESID 35 (D): CA 57.380 57.380 58.344 -0.964 RESID 35 (D): CB 39.840 39.840 40.403 -0.563 RESID 35 (D): H 8.611 8.611 8.467 0.144 RESID 36 (I): N 120.860 120.860 120.267 0.593 RESID 36 (I): HA 3.848 3.848 3.715 0.133 RESID 36 (I): C 178.000 178.000 177.687 0.313 RESID 36 (I): CA 62.660 62.660 64.712 -2.052 RESID 36 (I): CB 36.700 36.700 37.962 -1.262 RESID 36 (I): H 7.298 7.298 7.275 0.023 RESID 37 (A): N 123.260 123.260 122.967 0.293 RESID 37 (A): HA 3.732 3.732 3.965 -0.233 RESID 37 (A): C 179.720 179.720 179.273 0.447 RESID 37 (A): CA 55.720 55.720 55.187 0.533 RESID 37 (A): CB 17.980 17.980 18.161 -0.181 RESID 37 (A): H 8.906 8.906 8.587 0.319 RESID 38 (M): N 114.900 114.900 118.182 -3.282 RESID 38 (M): HA 4.282 4.282 3.965 0.317 RESID 38 (M): C 178.940 178.940 178.095 0.845 RESID 38 (M): CA 55.940 55.940 57.622 -1.682 RESID 38 (M): CB 29.570 29.570 32.065 -2.495 RESID 38 (M): H 8.237 8.237 8.184 0.053 RESID 39 (E): N 120.020 120.020 119.578 0.442 RESID 39 (E): HA 4.101 4.101 3.960 0.141 RESID 39 (E): C 180.880 180.880 179.388 1.492 RESID 39 (E): CA 59.630 59.630 59.132 0.498 RESID 39 (E): CB 29.050 29.050 29.532 -0.482 RESID 39 (E): H 7.517 7.517 7.640 -0.123 RESID 40 (I): N 122.000 122.000 121.304 0.696 RESID 40 (I): HA 3.710 3.710 4.026 -0.316 RESID 40 (I): C 177.890 177.890 177.263 0.627 RESID 40 (I): CA 65.240 65.240 63.775 1.465 RESID 40 (I): CB 36.900 36.900 38.143 -1.243 RESID 40 (I): H 8.220 8.220 8.156 0.064 RESID 41 (V): N 120.760 120.760 120.496 0.264 RESID 41 (V): HA 3.386 3.386 3.513 -0.127 RESID 41 (V): C 179.090 179.090 177.586 1.504 RESID 41 (V): CA 67.860 67.860 67.514 0.346 RESID 41 (V): CB 31.330 31.330 31.380 -0.050 RESID 41 (V): H 8.737 8.737 8.360 0.377 RESID 42 (N): N 119.950 119.950 117.690 2.260 RESID 42 (N): HA 4.607 4.607 4.489 0.118 RESID 42 (N): C 178.080 178.080 177.468 0.612 RESID 42 (N): CA 55.880 55.880 55.981 -0.101 RESID 42 (N): CB 37.490 37.490 38.553 -1.063 RESID 42 (N): H 8.542 8.542 8.666 -0.124 RESID 43 (G): N 112.070 112.070 109.521 2.549 RESID 43 (G): C 176.070 176.070 176.399 -0.329 RESID 43 (G): CA 47.590 47.590 47.320 0.270 RESID 43 (G): H 8.387 8.387 7.845 0.542 RESID 44 (V): N 122.900 122.900 122.626 0.274 RESID 44 (V): HA 3.527 3.527 3.545 -0.018 RESID 44 (V): C 176.700 176.700 177.465 -0.765 RESID 44 (V): CA 66.840 66.840 66.016 0.824 RESID 44 (V): CB 31.250 31.250 30.993 0.257 RESID 44 (V): H 9.078 9.078 8.404 0.674 RESID 45 (D): N 119.070 119.070 119.553 -0.483 RESID 45 (D): HA 4.192 4.192 4.245 -0.053 RESID 45 (D): C 176.540 176.540 179.110 -2.570 RESID 45 (D): CA 58.490 58.490 57.604 0.886 RESID 45 (D): CB 42.940 42.940 41.001 1.939 RESID 45 (D): H 7.745 7.745 8.528 -0.783 RESID 46 (R): N 115.750 115.750 118.944 -3.194 RESID 46 (R): HA 3.994 3.994 4.191 -0.197 RESID 46 (R): C 179.760 179.760 178.565 1.195 RESID 46 (R): CA 59.630 59.630 58.996 0.634 RESID 46 (R): CB 30.190 30.190 30.555 -0.364 RESID 46 (R): H 7.557 7.557 7.739 -0.182 RESID 47 (V): N 118.740 118.740 121.176 -2.436 RESID 47 (V): HA 3.912 3.912 3.795 0.117 RESID 47 (V): C 179.150 179.150 177.685 1.465 RESID 47 (V): CA 66.040 66.040 65.937 0.103 RESID 47 (V): CB 31.770 31.770 31.296 0.474 RESID 47 (V): H 8.187 8.187 7.874 0.313 RESID 48 (I): N 122.340 122.340 121.161 1.179 RESID 48 (I): HA 3.697 3.697 3.571 0.126 RESID 48 (I): C 178.130 178.130 178.057 0.073 RESID 48 (I): CA 66.640 66.640 66.180 0.460 RESID 48 (I): CB 36.630 36.630 37.365 -0.735 RESID 48 (I): H 8.786 8.786 8.618 0.168 RESID 49 (K): N 116.860 116.860 118.107 -1.247 RESID 49 (K): HA 4.059 4.059 4.225 -0.166 RESID 49 (K): C 178.120 178.120 178.165 -0.045 RESID 49 (K): CA 60.270 60.270 59.271 0.999 RESID 49 (K): CB 33.100 33.100 32.203 0.897 RESID 49 (K): H 7.785 7.785 7.861 -0.076 RESID 50 (A): N 117.520 117.520 122.190 -4.670 RESID 50 (A): HA 4.356 4.356 4.351 0.005 RESID 50 (A): C 179.940 179.940 178.879 1.061 RESID 50 (A): CA 53.960 53.960 54.581 -0.622 RESID 50 (A): CB 19.360 19.360 18.802 0.558 RESID 50 (A): H 7.740 7.740 7.700 0.040 RESID 51 (S): N 111.860 111.860 113.869 -2.009 RESID 51 (S): HA 4.287 4.287 4.439 -0.152 RESID 51 (S): C 172.840 172.840 174.046 -1.206 RESID 51 (S): CA 60.610 60.610 60.106 0.504 RESID 51 (S): CB 64.500 64.500 64.383 0.117 RESID 51 (S): H 7.957 7.957 8.377 -0.420 RESID 52 (F): N 116.210 116.210 116.422 -0.212 RESID 52 (F): HA 4.777 4.777 4.640 0.137 RESID 52 (F): C 174.210 174.210 174.686 -0.476 RESID 52 (F): CA 56.290 56.290 56.922 -0.632 RESID 52 (F): CB 42.580 42.580 41.398 1.182 RESID 52 (F): H 7.901 7.901 7.923 -0.022 RESID 53 (N): N 117.890 117.890 120.281 -2.391 RESID 53 (N): HA 4.902 4.902 4.919 -0.017 RESID 53 (N): C 175.120 175.120 173.760 1.360 RESID 53 (N): CA 53.950 53.950 51.682 2.268 RESID 53 (N): CB 37.550 37.550 39.700 -2.150 RESID 53 (N): H 8.205 8.205 8.775 -0.570 RESID 54 (A): N 125.300 125.300 128.036 -2.736 RESID 54 (A): HA 5.441 5.441 5.104 0.337 RESID 54 (A): C 176.800 176.800 176.736 0.064 RESID 54 (A): CA 51.560 51.560 50.385 1.175 RESID 54 (A): CB 24.080 24.080 21.695 2.385 RESID 54 (A): H 8.246 8.246 8.427 -0.181 RESID 55 (S): N 115.850 115.850 119.810 -3.960 RESID 55 (S): HA 4.789 4.789 4.808 -0.019 RESID 55 (S): C 172.830 172.830 173.465 -0.635 RESID 55 (S): CA 57.200 57.200 57.031 0.169 RESID 55 (S): CB 65.460 65.460 63.381 2.079 RESID 55 (S): H 8.606 8.606 8.986 -0.380 RESID 56 (V): N 121.700 121.700 127.883 -6.183 RESID 56 (V): HA 4.794 4.794 4.166 0.628 RESID 56 (V): C 173.160 173.160 174.888 -1.728 RESID 56 (V): CA 60.010 60.010 60.940 -0.930 RESID 56 (V): CB 35.570 35.570 33.265 2.305 RESID 56 (V): H 8.648 8.648 8.671 -0.023 RESID 57 (E): N 126.130 126.130 130.588 -4.458 RESID 57 (E): HA 4.512 4.512 4.574 -0.062 RESID 57 (E): C 174.090 174.090 175.225 -1.135 RESID 57 (E): CA 54.550 54.550 54.596 -0.046 RESID 57 (E): CB 33.910 33.910 32.221 1.689 RESID 57 (E): H 8.122 8.122 8.623 -0.501 RESID 58 (E): N 124.740 124.740 124.653 0.087 RESID 58 (E): HA 4.687 4.687 4.344 0.343 RESID 58 (E): C 175.410 175.410 175.541 -0.131 RESID 58 (E): CA 55.990 55.990 55.956 0.034 RESID 58 (E): CB 30.330 30.330 29.537 0.793 RESID 58 (E): H 8.610 8.610 8.719 -0.109 RESID 59 (L): N 126.780 126.780 127.051 -0.271 RESID 59 (L): HA 4.711 4.711 4.694 0.017 RESID 59 (L): C 175.970 175.970 176.310 -0.340 RESID 59 (L): CA 53.780 53.780 53.609 0.171 RESID 59 (L): CB 45.320 45.320 45.462 -0.142 RESID 59 (L): H 8.259 8.259 8.890 -0.631 RESID 60 (E): N 119.810 119.810 119.017 0.793 RESID 60 (E): HA 4.348 4.348 4.587 -0.239 RESID 60 (E): C 177.560 177.560 176.137 1.423 RESID 60 (E): CA 57.340 57.340 55.048 2.292 RESID 60 (E): CB 30.260 30.260 31.612 -1.352 RESID 60 (E): H 8.258 8.258 8.313 -0.055 RESID 61 (G): N 117.720 117.720 110.450 7.270 RESID 61 (G): C 174.320 174.320 174.215 0.105 RESID 61 (G): CA 44.570 44.570 44.187 0.383 RESID 61 (G): H 8.726 8.726 8.567 0.159 RESID 62 (E): N 121.700 121.700 119.953 1.747 RESID 62 (E): HA 4.531 4.531 4.217 0.314 RESID 62 (E): C 177.690 177.690 176.578 1.112 RESID 62 (E): CA 55.550 55.550 56.734 -1.184 RESID 62 (E): CB 31.300 31.300 30.709 0.591 RESID 62 (E): H 9.337 9.337 8.606 0.731 RESID 63 (D): N 120.760 120.760 118.769 1.991 RESID 63 (D): HA 4.330 4.330 4.417 -0.087 RESID 63 (D): C 178.080 178.080 177.138 0.942 RESID 63 (D): CA 57.930 57.930 56.885 1.046 RESID 63 (D): CB 40.770 40.770 40.906 -0.136 RESID 63 (D): H 8.632 8.632 8.830 -0.198 RESID 64 (C): N 113.520 113.520 116.351 -2.831 RESID 64 (C): HA 4.432 4.432 4.456 -0.024 RESID 64 (C): C 173.700 173.700 174.093 -0.393 RESID 64 (C): CA 57.170 57.170 58.564 -1.394 RESID 64 (C): CB 41.210 41.210 27.315 13.895 RESID 64 (C): H 7.962 7.962 8.367 -0.405 RESID 65 (D): N 120.200 120.200 120.569 -0.369 RESID 65 (D): HA 5.190 5.190 5.055 0.135 RESID 65 (D): C 176.540 176.540 176.771 -0.231 RESID 65 (D): CA 54.310 54.310 54.782 -0.471 RESID 65 (D): CB 41.150 41.150 41.427 -0.277 RESID 65 (D): H 7.936 7.936 7.835 0.101 RESID 66 (V): N 122.070 122.070 124.401 -2.331 RESID 66 (V): HA 4.267 4.267 4.210 0.057 RESID 66 (V): C 176.000 176.000 175.753 0.247 RESID 66 (V): CA 63.190 63.190 63.991 -0.801 RESID 66 (V): CB 32.430 32.430 32.791 -0.361 RESID 66 (V): H 9.431 9.431 9.088 0.343 RESID 67 (L): N 119.700 119.700 119.044 0.656 RESID 67 (L): HA 4.639 4.639 4.738 -0.099 RESID 67 (L): C 174.400 174.400 173.808 0.592 RESID 67 (L): CA 55.100 55.100 54.886 0.214 RESID 67 (L): CB 46.020 46.020 46.261 -0.241 RESID 67 (L): H 7.625 7.625 7.448 0.177 RESID 68 (Y): N 126.330 126.330 126.635 -0.305 RESID 68 (Y): HA 5.850 5.850 5.531 0.319 RESID 68 (Y): C 173.460 173.460 173.498 -0.038 RESID 68 (Y): CA 54.660 54.660 56.109 -1.449 RESID 68 (Y): CB 38.140 38.140 41.676 -3.536 RESID 68 (Y): H 9.086 9.086 8.476 0.610 RESID 69 (R): N 127.440 127.440 127.539 -0.099 RESID 69 (R): HA 4.860 4.860 5.194 -0.334 RESID 69 (R): C 173.030 173.030 174.643 -1.613 RESID 69 (R): CA 54.430 54.430 54.219 0.210 RESID 69 (R): CB 35.030 35.030 33.037 1.993 RESID 69 (R): H 9.569 9.569 9.345 0.224 RESID 70 (K): N 122.850 122.850 126.484 -3.634 RESID 70 (K): HA 5.005 5.005 4.934 0.071 RESID 70 (K): C 175.830 175.830 175.042 0.788 RESID 70 (K): CA 54.690 54.690 55.167 -0.477 RESID 70 (K): CB 36.040 36.040 34.524 1.516 RESID 70 (K): H 8.612 8.612 8.772 -0.160 RESID 71 (Y): N 129.420 129.420 127.837 1.583 RESID 71 (Y): HA 5.302 5.302 5.238 0.064 RESID 71 (Y): C 175.710 175.710 175.679 0.031 RESID 71 (Y): CA 56.960 56.960 56.655 0.305 RESID 71 (Y): CB 40.330 40.330 39.514 0.816 RESID 71 (Y): H 9.762 9.762 9.402 0.360 RESID 72 (T): N 119.820 119.820 122.299 -2.479 RESID 72 (T): HA 4.707 4.707 4.552 0.155 RESID 72 (T): C 173.860 173.860 173.608 0.252 RESID 72 (T): CA 63.250 63.250 62.834 0.416 RESID 72 (T): CB 69.370 69.370 69.070 0.300 RESID 72 (T): H 8.845 8.845 9.217 -0.372 RESID 73 (L): N 125.420 125.420 127.884 -2.464 RESID 73 (L): HA 5.129 5.129 5.539 -0.410 RESID 73 (L): C 175.760 175.760 176.078 -0.318 RESID 73 (L): CA 54.080 54.080 53.057 1.023 RESID 73 (L): CB 45.350 45.350 44.130 1.220 RESID 73 (L): H 8.929 8.929 9.207 -0.278 RESID 74 (E): N 120.090 120.090 121.483 -1.393 RESID 74 (E): HA 5.214 5.214 5.441 -0.227 RESID 74 (E): C 175.400 175.400 174.492 0.908 RESID 74 (E): CA 55.740 55.740 55.569 0.171 RESID 74 (E): CB 33.040 33.040 33.702 -0.662 RESID 74 (E): H 8.311 8.311 9.120 -0.809 RESID 75 (K): N 124.230 124.230 127.839 -3.609 RESID 75 (K): HA 4.473 4.473 4.652 -0.179 RESID 75 (K): C 175.380 175.380 175.709 -0.329 RESID 75 (K): CA 57.060 57.060 55.100 1.960 RESID 75 (K): CB 35.740 35.740 33.845 1.895 RESID 75 (K): H 8.691 8.691 9.188 -0.497 RESID 76 (E): N 127.760 127.760 125.367 2.393 RESID 76 (E): HA 3.903 3.903 4.034 -0.131 RESID 76 (E): C 176.190 176.190 176.391 -0.201 RESID 76 (E): CA 57.450 57.450 57.130 0.320 RESID 76 (E): CB 27.830 27.830 28.996 -1.166 RESID 76 (E): H 9.556 9.556 9.183 0.373 RESID 77 (G): N 106.560 106.560 107.381 -0.821 RESID 77 (G): C 174.320 174.320 174.355 -0.035 RESID 77 (G): CA 45.640 45.640 45.042 0.598 RESID 77 (G): H 8.928 8.928 8.473 0.455 RESID 78 (K): N 121.600 121.600 123.905 -2.305 RESID 78 (K): HA 4.585 4.585 4.573 0.012 RESID 78 (K): C 175.240 175.240 175.271 -0.031 RESID 78 (K): CA 55.380 55.380 55.487 -0.107 RESID 78 (K): CB 33.490 33.490 33.638 -0.148 RESID 78 (K): H 8.015 8.015 7.585 0.430 RESID 79 (K): N 120.990 120.990 121.950 -0.960 RESID 79 (K): HA 5.199 5.199 5.191 0.008 RESID 79 (K): C 176.150 176.150 175.069 1.081 RESID 79 (K): CA 55.070 55.070 54.682 0.388 RESID 79 (K): CB 35.080 35.080 36.834 -1.754 RESID 79 (K): H 8.438 8.438 8.559 -0.121 RESID 80 (G): N 107.840 107.840 108.697 -0.857 RESID 80 (G): C 170.430 170.430 171.495 -1.065 RESID 80 (G): CA 45.260 45.260 45.012 0.248 RESID 80 (G): H 8.391 8.391 8.347 0.044 RESID 81 (I): N 120.670 120.670 118.347 2.323 RESID 81 (I): HA 5.282 5.282 4.874 0.408 RESID 81 (I): C 175.210 175.210 174.539 0.671 RESID 81 (I): CA 58.640 58.640 59.654 -1.014 RESID 81 (I): CB 42.420 42.420 42.146 0.274 RESID 81 (I): H 8.623 8.623 8.775 -0.152 RESID 82 (V): N 121.970 121.970 124.024 -2.054 RESID 82 (V): HA 4.714 4.714 4.840 -0.126 RESID 82 (V): C 174.230 174.230 174.868 -0.638 RESID 82 (V): CA 61.010 61.010 60.736 0.273 RESID 82 (V): CB 35.260 35.260 33.726 1.534 RESID 82 (V): H 8.967 8.967 9.075 -0.108 RESID 83 (H): N 129.690 129.690 127.634 2.056 RESID 83 (H): HA 5.219 5.219 5.079 0.140 RESID 83 (H): C 174.960 174.960 174.356 0.604 RESID 83 (H): CA 55.440 55.440 54.798 0.642 RESID 83 (H): CB 32.240 32.240 30.525 1.715 RESID 83 (H): H 8.960 8.960 9.466 -0.506 RESID 84 (V): N 125.620 125.620 127.203 -1.583 RESID 84 (V): HA 5.126 5.126 4.481 0.645 RESID 84 (V): C 174.590 174.590 174.634 -0.044 RESID 84 (V): CA 62.230 62.230 61.045 1.185 RESID 84 (V): CB 34.020 34.020 31.405 2.615 RESID 84 (V): H 9.834 9.834 9.172 0.662 RESID 85 (K): N 125.370 125.370 126.576 -1.206 RESID 85 (K): HA 5.464 5.464 5.340 0.124 RESID 85 (K): C 174.890 174.890 175.295 -0.405 RESID 85 (K): CA 54.210 54.210 53.694 0.516 RESID 85 (K): CB 36.430 36.430 35.556 0.874 RESID 85 (K): H 9.517 9.517 9.177 0.340 RESID 86 (L): N 123.830 123.830 125.034 -1.204 RESID 86 (L): HA 5.147 5.147 4.757 0.390 RESID 86 (L): C 174.760 174.760 175.824 -1.064 RESID 86 (L): CA 54.210 54.210 53.974 0.236 RESID 86 (L): CB 44.830 44.830 42.487 2.343 RESID 86 (L): H 8.400 8.400 9.149 -0.749 RESID 87 (R): N 128.610 128.610 123.652 4.958 RESID 87 (R): HA 5.473 5.473 5.081 0.392 RESID 87 (R): C 176.130 176.130 175.463 0.667 RESID 87 (R): CA 54.970 54.970 54.360 0.610 RESID 87 (R): CB 34.230 34.230 32.124 2.106 RESID 87 (R): H 9.647 9.647 9.102 0.545 RESID 88 (K): N 122.810 122.810 125.455 -2.645 RESID 88 (K): HA 4.138 4.138 3.950 0.188 RESID 88 (K): C 174.890 174.890 175.617 -0.727 RESID 88 (K): CA 56.330 56.330 55.592 0.738 RESID 88 (K): CB 34.310 34.310 33.208 1.102 RESID 88 (K): H 8.510 8.510 8.646 -0.136 RESID 89 (I): N 120.880 120.880 129.007 -8.127 RESID 89 (I): HA 4.631 4.631 4.080 0.551 RESID 89 (I): C 176.400 176.400 174.156 2.244 RESID 89 (I): CA 60.670 60.670 61.232 -0.562 RESID 89 (I): CB 36.720 36.720 37.888 -1.168 RESID 89 (I): H 7.470 7.470 8.120 -0.650 RESID 90 (T): N 116.610 116.610 123.288 -6.678 RESID 90 (T): HA 4.700 4.700 4.683 0.017 RESID 90 (T): CA 59.100 59.100 59.355 -0.255 RESID 90 (T): CB 72.600 72.600 70.665 1.935 RESID 90 (T): H 7.701 7.701 7.792 -0.091 RESID 91 (E): HA 4.030 4.030 4.261 -0.231 RESID 91 (E): C 177.100 177.100 176.080 1.020 RESID 91 (E): CA 59.640 59.640 57.952 1.688 RESID 91 (E): CB 29.050 29.050 29.727 -0.676 RESID 92 (N): N 113.650 113.650 116.782 -3.132 RESID 92 (N): HA 4.700 4.700 4.765 -0.065 RESID 92 (N): C 174.100 174.100 173.696 0.404 RESID 92 (N): CA 53.490 53.490 53.036 0.454 RESID 92 (N): CB 39.270 39.270 40.019 -0.749 RESID 92 (N): H 7.915 7.915 8.092 -0.177 RESID 93 (C): N 120.190 120.190 120.872 -0.682 RESID 93 (C): HA 5.076 5.076 4.957 0.119 RESID 93 (C): CA 52.610 52.610 56.140 -3.530 RESID 93 (C): CB 42.090 42.090 29.860 12.230 RESID 93 (C): H 7.514 7.514 7.938 -0.424 RESID 94 (P): HA 4.790 4.790 4.807 -0.017 RESID 95 (P): HA 4.500 4.500 4.415 0.085 RESID 95 (P): C 177.770 177.770 176.240 1.530 RESID 95 (P): CA 62.740 62.740 62.274 0.466 RESID 95 (P): CB 32.100 32.100 32.834 -0.734 RESID 96 (V): N 123.600 123.600 119.261 4.339 RESID 96 (V): HA 3.947 3.947 4.205 -0.258 RESID 96 (V): C 175.780 175.780 175.376 0.404 RESID 96 (V): CA 62.100 62.100 61.385 0.715 RESID 96 (V): CB 32.580 32.580 33.174 -0.594 RESID 96 (V): H 9.071 9.071 8.594 0.477 RESID 97 (D): N 125.400 125.400 123.633 1.767 RESID 97 (D): HA 4.670 4.670 4.780 -0.110 RESID 97 (D): C 175.410 175.410 175.199 0.211 RESID 97 (D): CA 54.010 54.010 53.818 0.192 RESID 97 (D): CB 41.580 41.580 42.818 -1.238 RESID 97 (D): H 8.313 8.313 8.378 -0.065 RESID 98 (G): N 108.310 108.310 109.592 -1.282 RESID 98 (G): C 173.140 173.140 173.095 0.045 RESID 98 (G): CA 45.270 45.270 44.457 0.813 RESID 98 (G): H 7.838 7.838 8.243 -0.405 RESID 99 (N): N 120.050 120.050 120.020 0.030 RESID 99 (N): HA 5.182 5.182 4.451 0.731 RESID 99 (N): C 174.700 174.700 175.099 -0.399 RESID 99 (N): CA 53.120 53.120 53.733 -0.613 RESID 99 (N): CB 39.360 39.360 38.841 0.519 RESID 99 (N): H 8.685 8.685 8.347 0.338 RESID 100 (R): N 121.100 121.100 126.013 -4.913 RESID 100 (R): HA 4.909 4.909 4.570 0.339 RESID 100 (R): C 176.930 176.930 175.920 1.010 RESID 100 (R): CA 55.810 55.810 55.899 -0.089 RESID 100 (R): CB 31.710 31.710 29.709 2.001 RESID 100 (R): H 8.502 8.502 8.055 0.447 RESID 101 (C): N 121.180 121.180 124.286 -3.106 RESID 101 (C): HA 4.706 4.706 4.382 0.324 RESID 101 (C): CA 55.270 55.270 58.752 -3.482 RESID 101 (C): H 8.607 8.607 8.475 0.132 RESID 102 (S): HA 4.565 4.565 4.407 0.158 RESID 102 (S): C 174.220 174.220 173.311 0.909 RESID 102 (S): CA 57.900 57.900 58.917 -1.017 RESID 102 (S): CB 63.700 63.700 62.059 1.641 RESID 103 (V): N 122.910 122.910 126.028 -3.118 RESID 103 (V): HA 4.222 4.222 4.079 0.143 RESID 103 (V): C 175.070 175.070 175.108 -0.038 RESID 103 (V): CA 62.440 62.440 62.383 0.057 RESID 103 (V): H 8.332 8.332 8.074 0.258 RESID 104 (L): N 125.940 125.940 126.531 -0.591 RESID 104 (L): HA 4.413 4.413 4.833 -0.420 RESID 104 (L): C 177.220 177.220 175.838 1.382 RESID 104 (L): CA 55.930 55.930 55.634 0.296 RESID 104 (L): CB 42.890 42.890 44.079 -1.189 RESID 104 (L): H 8.831 8.831 9.734 -0.903 RESID 105 (E): N 120.540 120.540 117.697 2.843 RESID 105 (E): HA 4.411 4.411 4.729 -0.318 RESID 105 (E): C 175.400 175.400 176.153 -0.753 RESID 105 (E): CA 55.890 55.890 55.206 0.684 RESID 105 (E): CB 30.460 30.460 32.538 -2.078 RESID 105 (E): H 8.070 8.070 7.760 0.310 RESID 106 (F): N 124.060 124.060 123.740 0.320 RESID 106 (F): HA 4.061 4.061 4.014 0.047 RESID 106 (F): C 175.880 175.880 177.016 -1.136 RESID 106 (F): CA 62.120 62.120 61.663 0.457 RESID 106 (F): CB 39.670 39.670 39.049 0.621 RESID 106 (F): H 8.666 8.666 8.682 -0.016 RESID 107 (E): N 117.290 117.290 118.168 -0.878 RESID 107 (E): HA 3.886 3.886 3.559 0.327 RESID 107 (E): C 178.050 178.050 179.125 -1.075 RESID 107 (E): CA 59.360 59.360 59.899 -0.539 RESID 107 (E): CB 29.330 29.330 29.133 0.197 RESID 107 (E): H 8.932 8.932 8.701 0.231 RESID 108 (R): N 117.240 117.240 119.161 -1.921 RESID 108 (R): HA 4.308 4.308 4.110 0.198 RESID 108 (R): C 177.930 177.930 178.627 -0.697 RESID 108 (R): CA 57.120 57.120 58.506 -1.386 RESID 108 (R): CB 31.110 31.110 29.994 1.116 RESID 108 (R): H 7.533 7.533 7.713 -0.180 RESID 109 (D): N 120.040 120.040 121.624 -1.584 RESID 109 (D): HA 4.600 4.600 4.503 0.097 RESID 109 (D): C 177.980 177.980 178.688 -0.708 RESID 109 (D): CA 56.810 56.810 58.126 -1.316 RESID 109 (D): CB 41.500 41.500 40.642 0.859 RESID 109 (D): H 8.295 8.295 8.366 -0.071 RESID 110 (I): N 118.710 118.710 120.108 -1.398 RESID 110 (I): HA 3.794 3.794 3.646 0.148 RESID 110 (I): C 176.740 176.740 176.783 -0.043 RESID 110 (I): CA 61.850 61.850 63.438 -1.588 RESID 110 (I): CB 37.030 37.030 37.796 -0.766 RESID 110 (I): H 8.081 8.081 8.173 -0.092 RESID 111 (E): N 121.140 121.140 120.419 0.721 RESID 111 (E): HA 3.962 3.962 3.840 0.122 RESID 111 (E): C 177.400 177.400 178.537 -1.137 RESID 111 (E): CA 59.600 59.600 60.072 -0.472 RESID 111 (E): CB 29.300 29.300 29.525 -0.225 RESID 111 (E): H 7.558 7.558 7.918 -0.360 RESID 112 (C): N 117.380 117.380 118.770 -1.390 RESID 112 (C): HA 4.103 4.103 4.256 -0.153 RESID 112 (C): C 176.570 176.570 177.386 -0.816 RESID 112 (C): CA 59.290 59.290 62.681 -3.392 RESID 112 (C): CB 41.910 41.910 26.085 15.825 RESID 112 (C): H 7.739 7.739 7.756 -0.017 RESID 113 (I): N 118.520 118.520 121.081 -2.561 RESID 113 (I): HA 3.833 3.833 3.864 -0.031 RESID 113 (I): C 177.220 177.220 178.585 -1.365 RESID 113 (I): CA 63.410 63.410 63.567 -0.157 RESID 113 (I): CB 37.430 37.430 36.554 0.876 RESID 113 (I): H 7.682 7.682 8.183 -0.501 RESID 114 (V): N 120.390 120.390 120.395 -0.005 RESID 114 (V): HA 3.468 3.468 3.583 -0.115 RESID 114 (V): C 177.970 177.970 178.345 -0.375 RESID 114 (V): CA 67.960 67.960 66.849 1.111 RESID 114 (V): CB 31.730 31.730 30.687 1.043 RESID 114 (V): H 7.765 7.765 8.440 -0.675 RESID 115 (K): N 118.840 118.840 120.072 -1.232 RESID 115 (K): HA 4.129 4.129 3.983 0.146 RESID 115 (K): C 178.870 178.870 178.883 -0.013 RESID 115 (K): CA 59.300 59.300 60.060 -0.760 RESID 115 (K): CB 31.910 31.910 32.121 -0.211 RESID 115 (K): H 8.314 8.314 8.308 0.006 RESID 116 (A): N 121.000 121.000 122.124 -1.124 RESID 116 (A): HA 4.226 4.226 4.041 0.185 RESID 116 (A): C 181.600 181.600 179.548 2.052 RESID 116 (A): CA 55.320 55.320 55.069 0.251 RESID 116 (A): CB 18.650 18.650 18.312 0.338 RESID 116 (A): H 7.427 7.427 7.970 -0.543 RESID 117 (I): N 120.090 120.090 119.200 0.890 RESID 117 (I): HA 3.313 3.313 3.502 -0.189 RESID 117 (I): C 177.630 177.630 177.981 -0.351 RESID 117 (I): CA 66.510 66.510 65.917 0.593 RESID 117 (I): CB 37.860 37.860 37.755 0.105 RESID 117 (I): H 8.121 8.121 8.331 -0.210 RESID 118 (E): N 119.300 119.300 118.959 0.341 RESID 118 (E): HA 3.886 3.886 4.109 -0.223 RESID 118 (E): C 179.850 179.850 179.041 0.809 RESID 118 (E): CA 60.760 60.760 59.567 1.193 RESID 118 (E): CB 29.650 29.650 29.432 0.218 RESID 118 (E): H 8.657 8.657 8.506 0.151 RESID 119 (E): N 119.080 119.080 120.522 -1.442 RESID 119 (E): HA 4.068 4.068 4.105 -0.037 RESID 119 (E): C 178.670 178.670 178.548 0.122 RESID 119 (E): CA 59.390 59.390 59.339 0.051 RESID 119 (E): CB 29.720 29.720 29.929 -0.209 RESID 119 (E): H 8.596 8.596 8.235 0.361 RESID 120 (C): N 117.950 117.950 118.648 -0.698 RESID 120 (C): HA 4.442 4.442 4.428 0.014 RESID 120 (C): C 177.280 177.280 176.870 0.410 RESID 120 (C): CA 58.480 58.480 62.298 -3.818 RESID 120 (C): CB 39.420 39.420 26.192 13.229 RESID 120 (C): H 7.686 7.686 8.239 -0.553 RESID 121 (L): N 118.000 118.000 118.342 -0.342 RESID 121 (L): HA 4.021 4.021 4.260 -0.239 RESID 121 (L): C 179.010 179.010 179.058 -0.048 RESID 121 (L): CA 57.670 57.670 57.352 0.318 RESID 121 (L): CB 41.380 41.380 41.911 -0.531 RESID 121 (L): H 8.194 8.194 7.903 0.291 RESID 122 (A): N 119.940 119.940 121.567 -1.627 RESID 122 (A): HA 4.226 4.226 4.255 -0.029 RESID 122 (A): C 179.040 179.040 178.744 0.296 RESID 122 (A): CA 54.160 54.160 54.265 -0.105 RESID 122 (A): CB 18.880 18.880 18.818 0.062 RESID 122 (A): H 7.974 7.974 7.671 0.303 RESID 123 (K): N 117.940 117.940 117.034 0.906 RESID 123 (K): HA 4.191 4.191 4.291 -0.100 RESID 123 (K): C 177.770 177.770 175.877 1.893 RESID 123 (K): CA 57.710 57.710 54.313 3.397 RESID 123 (K): CB 32.570 32.570 31.905 0.665 RESID 123 (K): H 7.774 7.774 8.076 -0.302 RESID 124 (G): N 107.510 107.510 106.829 0.681 RESID 124 (G): C 174.290 174.290 174.474 -0.184 RESID 124 (G): CA 46.060 46.060 45.894 0.166 RESID 124 (G): H 8.084 8.084 7.177 0.907 RESID 125 (E): N 120.170 120.170 119.932 0.238 RESID 125 (E): HA 4.318 4.318 4.060 0.258 RESID 125 (E): C 176.940 176.940 175.291 1.649 RESID 125 (E): CA 56.780 56.780 57.738 -0.958 RESID 125 (E): CB 30.760 30.760 27.964 2.796 RESID 125 (E): H 7.997 7.997 8.987 -0.990 RESID 126 (L): N 122.210 122.210 119.747 2.463 RESID 126 (L): HA 4.310 4.310 4.654 -0.344 RESID 126 (L): C 177.320 177.320 175.278 2.042 RESID 126 (L): CA 55.940 55.940 54.169 1.771 RESID 126 (L): CB 42.540 42.540 42.820 -0.280 RESID 126 (L): H 8.218 8.218 7.560 0.658 RESID 127 (N): N 119.250 119.250 121.173 -1.923 RESID 127 (N): HA 4.694 4.694 5.051 -0.357 RESID 127 (N): C 175.720 175.720 173.552 2.168 RESID 127 (N): CA 53.930 53.930 53.207 0.723 RESID 127 (N): CB 38.970 38.970 42.100 -3.130 RESID 127 (N): H 8.445 8.445 8.296 0.149 RESID 128 (S): N 116.060 116.060 117.954 -1.894 RESID 128 (S): HA 4.373 4.373 4.517 -0.144 RESID 128 (S): C 174.830 174.830 173.482 1.348 RESID 128 (S): CA 59.120 59.120 57.680 1.440 RESID 128 (S): CB 63.830 63.830 63.242 0.588 RESID 128 (S): H 8.182 8.182 8.479 -0.297 RESID 129 (K): N 122.520 122.520 125.261 -2.741 RESID 129 (K): HA 4.358 4.358 3.696 0.662 RESID 129 (K): C 176.750 176.750 174.240 2.510 RESID 129 (K): CA 56.710 56.710 56.672 0.038 RESID 129 (K): CB 32.760 32.760 31.710 1.050 RESID 129 (K): H 8.154 8.154 8.485 -0.331 RESID 130 (L): N 122.340 122.340 125.310 -2.970 RESID 130 (L): HA 4.328 4.328 4.280 0.048 RESID 130 (L): C 177.430 177.430 175.877 1.553 RESID 130 (L): CA 57.430 57.430 56.170 1.260 RESID 130 (L): CB 42.380 42.380 43.001 -0.621 RESID 130 (L): H 8.070 8.070 8.021 0.049 RESID 131 (E): N 121.450 121.450 124.547 -3.097 RESID 131 (E): HA 4.295 4.295 4.429 -0.134 RESID 131 (E): C 176.920 176.920 175.540 1.380 RESID 131 (E): CA 56.690 56.690 55.613 1.077 RESID 131 (E): CB 30.380 30.380 30.910 -0.530 RESID 131 (E): H 8.250 8.250 8.363 -0.113 RESID 132 (G): N 109.900 109.900 113.471 -3.571 RESID 132 (G): C 173.770 173.770 173.084 0.686 RESID 132 (G): CA 45.290 45.290 44.687 0.603 RESID 132 (G): H 8.334 8.334 8.130 0.204 RESID 133 (K): N 121.920 121.920 120.393 1.527 RESID 133 (K): HA 4.664 4.664 4.703 -0.039 RESID 133 (K): CA 54.150 54.150 53.836 0.314 RESID 133 (K): CB 32.710 32.710 33.579 -0.869 RESID 133 (K): H 8.037 8.037 8.146 -0.109 RESID 134 (P): HA 4.451 4.451 4.461 -0.010 RESID 134 (P): C 176.670 176.670 175.649 1.021 RESID 134 (P): CA 62.940 62.940 63.352 -0.413 RESID 134 (P): CB 31.890 31.890 31.983 -0.093 RESID 135 (I): N 122.710 122.710 124.757 -2.047 RESID 135 (I): HA 4.428 4.428 4.370 0.058 RESID 135 (I): CA 58.770 58.770 57.353 1.417 RESID 135 (I): CB 38.640 38.640 37.559 1.081 RESID 135 (I): H 8.227 8.227 8.452 -0.225 RESID 136 (P): HA 4.372 4.372 4.486 -0.114 RESID 136 (P): C 176.330 176.330 175.676 0.654 RESID 136 (P): CA 63.250 63.250 62.746 0.504 RESID 136 (P): CB 32.010 32.010 32.239 -0.229 RESID 137 (N): HA 4.941 4.941 5.097 -0.156 RESID 137 (N): CA 51.270 51.270 51.219 0.050 RESID 137 (N): CB 38.670 38.670 38.846 -0.177 RESID 137 (N): H 8.383 8.383 8.314 0.069 RESID 138 (P): HA 4.404 4.404 4.416 -0.012 RESID 138 (P): C 177.210 177.210 175.862 1.348 RESID 138 (P): CA 63.310 63.310 63.178 0.132 RESID 138 (P): CB 32.100 32.100 32.220 -0.120 RESID 139 (L): N 119.860 119.860 118.202 1.658 RESID 139 (L): HA 4.301 4.301 4.008 0.293 RESID 139 (L): C 177.640 177.640 174.924 2.716 RESID 139 (L): CA 55.610 55.610 55.219 0.391 RESID 139 (L): CB 41.540 41.540 41.334 0.206 RESID 139 (L): H 8.096 8.096 7.730 0.366 RESID 140 (L): N 121.040 121.040 127.351 -6.311 RESID 140 (L): HA 4.315 4.315 4.750 -0.435 RESID 140 (L): C 177.840 177.840 175.307 2.533 RESID 140 (L): CA 55.370 55.370 53.992 1.378 RESID 140 (L): CB 42.390 42.390 44.290 -1.900 RESID 140 (L): H 7.749 7.749 8.486 -0.737 RESID 141 (G): N 108.960 108.960 114.890 -5.930 RESID 141 (G): C 174.380 174.380 173.894 0.486 RESID 141 (G): CA 45.650 45.650 44.654 0.996 RESID 141 (G): H 8.231 8.231 8.483 -0.252 RESID 142 (L): N 121.470 121.470 122.338 -0.868 RESID 142 (L): HA 4.336 4.336 4.832 -0.496 RESID 142 (L): C 177.390 177.390 176.488 0.902 RESID 142 (L): CA 55.630 55.630 53.400 2.230 RESID 142 (L): CB 42.600 42.600 43.250 -0.650 RESID 142 (L): H 8.004 8.004 7.890 0.114 RESID 143 (D): N 120.770 120.770 121.274 -0.504 RESID 143 (D): HA 4.673 4.673 4.772 -0.099 RESID 143 (D): C 176.870 176.870 175.454 1.416 RESID 143 (D): CA 54.400 54.400 54.410 -0.010 RESID 143 (D): CB 41.170 41.170 40.802 0.368 RESID 143 (D): H 8.380 8.380 8.612 -0.232 RESID 144 (S): N 116.820 116.820 119.003 -2.183 RESID 144 (S): HA 4.413 4.413 4.655 -0.242 RESID 144 (S): C 175.300 175.300 173.267 2.033 RESID 144 (S): CA 59.190 59.190 57.990 1.200 RESID 144 (S): CB 63.770 63.770 64.161 -0.391 RESID 144 (S): H 8.298 8.298 8.395 -0.097 RESID 145 (T): N 114.870 114.870 118.131 -3.261 RESID 145 (T): HA 4.419 4.419 4.603 -0.184 RESID 145 (T): C 175.070 175.070 174.183 0.887 RESID 145 (T): CA 62.880 62.880 62.301 0.579 RESID 145 (T): CB 69.710 69.710 67.898 1.812 RESID 145 (T): H 8.208 8.208 7.948 0.260 RESID 146 (R): N 122.450 122.450 127.640 -5.190 RESID 146 (R): HA 4.382 4.382 4.717 -0.335 RESID 146 (R): C 176.570 176.570 174.643 1.927 RESID 146 (R): CA 56.350 56.350 55.071 1.280 RESID 146 (R): CB 30.620 30.620 32.657 -2.037 RESID 146 (R): H 8.122 8.122 8.032 0.090 RESID 147 (T): N 113.830 113.830 117.684 -3.854 RESID 147 (T): HA 4.400 4.400 4.681 -0.281 RESID 147 (T): C 175.200 175.200 173.953 1.247 RESID 147 (T): CA 62.110 62.110 61.674 0.436 RESID 147 (T): CB 69.950 69.950 70.757 -0.807 RESID 147 (T): H 8.039 8.039 8.459 -0.420 N HA C CA CB H RESID 3 (Y): -8.087 0.083 0.374 0.435 0.817 -0.573 RESID 4 (D): -1.697 0.491 0.662 -0.102 0.766 -0.059 RESID 5 (V): -5.261 0.176 -0.111 0.521 -0.276 -0.390 RESID 6 (V): -1.053 -0.049 -0.090 0.769 2.052 0.243 RESID 7 (I): -2.098 0.156 1.352 1.422 0.160 0.150 RESID 8 (I): -3.579 0.139 ----- 0.484 2.149 0.383 RESID 9 (P): ----- -0.248 -1.526 -0.247 -0.965 ----- RESID 10 (E): 1.013 0.089 0.130 0.306 0.655 -0.022 RESID 11 (S): 0.905 0.164 -0.113 0.069 0.963 0.066 RESID 12 (F): -1.610 -0.041 1.482 3.538 3.516 -0.301 RESID 13 (H): -0.145 -0.283 -0.306 1.486 -2.092 0.441 RESID 14 (R): -1.003 -0.359 0.372 1.611 0.017 -0.562 RESID 15 (F): -5.997 -0.003 0.324 -0.905 0.926 -0.538 RESID 16 (D): -6.090 0.215 0.643 -1.816 -0.872 -0.300 RESID 17 (K): 2.503 -0.058 -0.457 -0.334 -0.891 -0.276 RESID 18 (H): 1.801 -0.153 -0.333 -0.932 -2.138 -0.136 RESID 19 (N): -1.477 -0.168 0.424 0.459 0.853 -0.357 RESID 20 (M): -1.529 -0.160 2.789 -0.648 -0.203 -0.049 RESID 21 (E): -4.403 -0.540 2.896 -0.030 -3.288 -0.631 RESID 22 (H): -5.250 -0.293 2.006 -0.476 -1.194 -0.576 RESID 23 (I): -4.881 -0.035 1.805 2.508 -1.113 -0.837 RESID 24 (C): -1.770 0.109 ----- -2.535 14.796 0.549 RESID 25 (P): ----- 0.344 ----- ----- ----- ----- RESID 26 (P): ----- 0.493 -0.290 -0.346 0.015 ----- RESID 27 (M): -2.810 0.188 -0.800 -2.369 -0.226 0.238 RESID 28 (V): -1.152 0.217 0.852 -0.594 1.371 -0.032 RESID 29 (I): 2.583 -0.127 1.668 2.665 0.580 0.160 RESID 30 (G): 0.712 ----- 1.835 2.747 ----- 0.131 RESID 31 (D): 1.826 -0.203 0.539 0.335 -0.770 1.061 RESID 32 (R): -4.027 0.165 1.999 -1.101 0.338 1.514 RESID 33 (S): -2.460 -0.295 -1.351 0.908 -0.261 0.019 RESID 34 (Y): -1.508 -0.251 -0.491 -0.048 0.045 0.281 RESID 35 (D): -4.770 -0.163 0.983 -0.964 -0.563 0.144 RESID 36 (I): 0.593 0.133 0.313 -2.052 -1.262 0.023 RESID 37 (A): 0.293 -0.233 0.447 0.533 -0.181 0.319 RESID 38 (M): -3.282 0.317 0.845 -1.682 -2.495 0.053 RESID 39 (E): 0.442 0.141 1.492 0.498 -0.482 -0.123 RESID 40 (I): 0.696 -0.316 0.627 1.465 -1.243 0.064 RESID 41 (V): 0.264 -0.127 1.504 0.346 -0.050 0.377 RESID 42 (N): 2.260 0.118 0.612 -0.101 -1.063 -0.124 RESID 43 (G): 2.549 ----- -0.329 0.270 ----- 0.542 RESID 44 (V): 0.274 -0.018 -0.765 0.824 0.257 0.674 RESID 45 (D): -0.483 -0.053 -2.570 0.886 1.939 -0.783 RESID 46 (R): -3.194 -0.197 1.195 0.634 -0.364 -0.182 RESID 47 (V): -2.436 0.117 1.465 0.103 0.474 0.313 RESID 48 (I): 1.179 0.126 0.073 0.460 -0.735 0.168 RESID 49 (K): -1.247 -0.166 -0.045 0.999 0.897 -0.076 RESID 50 (A): -4.670 0.005 1.061 -0.622 0.558 0.040 RESID 51 (S): -2.009 -0.152 -1.206 0.504 0.117 -0.420 RESID 52 (F): -0.212 0.137 -0.476 -0.632 1.182 -0.022 RESID 53 (N): -2.391 -0.017 1.360 2.268 -2.150 -0.570 RESID 54 (A): -2.736 0.337 0.064 1.175 2.385 -0.181 RESID 55 (S): -3.960 -0.019 -0.635 0.169 2.079 -0.380 RESID 56 (V): -6.183 0.628 -1.728 -0.930 2.305 -0.023 RESID 57 (E): -4.458 -0.062 -1.135 -0.046 1.689 -0.501 RESID 58 (E): 0.087 0.343 -0.131 0.034 0.793 -0.109 RESID 59 (L): -0.271 0.017 -0.340 0.171 -0.142 -0.631 RESID 60 (E): 0.793 -0.239 1.423 2.292 -1.352 -0.055 RESID 61 (G): 7.270 ----- 0.105 0.383 ----- 0.159 RESID 62 (E): 1.747 0.314 1.112 -1.184 0.591 0.731 RESID 63 (D): 1.991 -0.087 0.942 1.046 -0.136 -0.198 RESID 64 (C): -2.831 -0.024 -0.393 -1.394 13.895 -0.405 RESID 65 (D): -0.369 0.135 -0.231 -0.471 -0.277 0.101 RESID 66 (V): -2.331 0.057 0.247 -0.801 -0.361 0.343 RESID 67 (L): 0.656 -0.099 0.592 0.214 -0.241 0.177 RESID 68 (Y): -0.305 0.319 -0.038 -1.449 -3.536 0.610 RESID 69 (R): -0.099 -0.334 -1.613 0.210 1.993 0.224 RESID 70 (K): -3.634 0.071 0.788 -0.477 1.516 -0.160 RESID 71 (Y): 1.583 0.064 0.031 0.305 0.816 0.360 RESID 72 (T): -2.479 0.155 0.252 0.416 0.300 -0.372 RESID 73 (L): -2.464 -0.410 -0.318 1.023 1.220 -0.278 RESID 74 (E): -1.393 -0.227 0.908 0.171 -0.662 -0.809 RESID 75 (K): -3.609 -0.179 -0.329 1.960 1.895 -0.497 RESID 76 (E): 2.393 -0.131 -0.201 0.320 -1.166 0.373 RESID 77 (G): -0.821 ----- -0.035 0.598 ----- 0.455 RESID 78 (K): -2.305 0.012 -0.031 -0.107 -0.148 0.430 RESID 79 (K): -0.960 0.008 1.081 0.388 -1.754 -0.121 RESID 80 (G): -0.857 ----- -1.065 0.248 ----- 0.044 RESID 81 (I): 2.323 0.408 0.671 -1.014 0.274 -0.152 RESID 82 (V): -2.054 -0.126 -0.638 0.273 1.534 -0.108 RESID 83 (H): 2.056 0.140 0.604 0.642 1.715 -0.506 RESID 84 (V): -1.583 0.645 -0.044 1.185 2.615 0.662 RESID 85 (K): -1.206 0.124 -0.405 0.516 0.874 0.340 RESID 86 (L): -1.204 0.390 -1.064 0.236 2.343 -0.749 RESID 87 (R): 4.958 0.392 0.667 0.610 2.106 0.545 RESID 88 (K): -2.645 0.188 -0.727 0.738 1.102 -0.136 RESID 89 (I): -8.127 0.551 2.244 -0.562 -1.168 -0.650 RESID 90 (T): -6.678 0.017 ----- -0.255 1.935 -0.091 RESID 91 (E): ----- -0.231 1.020 1.688 -0.676 ----- RESID 92 (N): -3.132 -0.065 0.404 0.454 -0.749 -0.177 RESID 93 (C): -0.682 0.119 ----- -3.530 12.230 -0.424 RESID 94 (P): ----- -0.017 ----- ----- ----- ----- RESID 95 (P): ----- 0.085 1.530 0.466 -0.734 ----- RESID 96 (V): 4.339 -0.258 0.404 0.715 -0.594 0.477 RESID 97 (D): 1.767 -0.110 0.211 0.192 -1.238 -0.065 RESID 98 (G): -1.282 ----- 0.045 0.813 ----- -0.405 RESID 99 (N): 0.030 0.731 -0.399 -0.613 0.519 0.338 RESID 100 (R): -4.913 0.339 1.010 -0.089 2.001 0.447 RESID 101 (C): -3.106 0.324 ----- -3.482 ----- 0.132 RESID 102 (S): ----- 0.158 0.909 -1.017 1.641 ----- RESID 103 (V): -3.118 0.143 -0.038 0.057 ----- 0.258 RESID 104 (L): -0.591 -0.420 1.382 0.296 -1.189 -0.903 RESID 105 (E): 2.843 -0.318 -0.753 0.684 -2.078 0.310 RESID 106 (F): 0.320 0.047 -1.136 0.457 0.621 -0.016 RESID 107 (E): -0.878 0.327 -1.075 -0.539 0.197 0.231 RESID 108 (R): -1.921 0.198 -0.697 -1.386 1.116 -0.180 RESID 109 (D): -1.584 0.097 -0.708 -1.316 0.859 -0.071 RESID 110 (I): -1.398 0.148 -0.043 -1.588 -0.766 -0.092 RESID 111 (E): 0.721 0.122 -1.137 -0.472 -0.225 -0.360 RESID 112 (C): -1.390 -0.153 -0.816 -3.392 15.825 -0.017 RESID 113 (I): -2.561 -0.031 -1.365 -0.157 0.876 -0.501 RESID 114 (V): -0.005 -0.115 -0.375 1.111 1.043 -0.675 RESID 115 (K): -1.232 0.146 -0.013 -0.760 -0.211 0.006 RESID 116 (A): -1.124 0.185 2.052 0.251 0.338 -0.543 RESID 117 (I): 0.890 -0.189 -0.351 0.593 0.105 -0.210 RESID 118 (E): 0.341 -0.223 0.809 1.193 0.218 0.151 RESID 119 (E): -1.442 -0.037 0.122 0.051 -0.209 0.361 RESID 120 (C): -0.698 0.014 0.410 -3.818 13.229 -0.553 RESID 121 (L): -0.342 -0.239 -0.048 0.318 -0.531 0.291 RESID 122 (A): -1.627 -0.029 0.296 -0.105 0.062 0.303 RESID 123 (K): 0.906 -0.100 1.893 3.397 0.665 -0.302 RESID 124 (G): 0.681 ----- -0.184 0.166 ----- 0.907 RESID 125 (E): 0.238 0.258 1.649 -0.958 2.796 -0.990 RESID 126 (L): 2.463 -0.344 2.042 1.771 -0.280 0.658 RESID 127 (N): -1.923 -0.357 2.168 0.723 -3.130 0.149 RESID 128 (S): -1.894 -0.144 1.348 1.440 0.588 -0.297 RESID 129 (K): -2.741 0.662 2.510 0.038 1.050 -0.331 RESID 130 (L): -2.970 0.048 1.553 1.260 -0.621 0.049 RESID 131 (E): -3.097 -0.134 1.380 1.077 -0.530 -0.113 RESID 132 (G): -3.571 ----- 0.686 0.603 ----- 0.204 RESID 133 (K): 1.527 -0.039 ----- 0.314 -0.869 -0.109 RESID 134 (P): ----- -0.010 1.021 -0.413 -0.093 ----- RESID 135 (I): -2.047 0.058 ----- 1.417 1.081 -0.225 RESID 136 (P): ----- -0.114 0.654 0.504 -0.229 ----- RESID 137 (N): ----- -0.156 ----- 0.050 -0.177 0.069 RESID 138 (P): ----- -0.012 1.348 0.132 -0.120 ----- RESID 139 (L): 1.658 0.293 2.716 0.391 0.206 0.366 RESID 140 (L): -6.311 -0.435 2.533 1.378 -1.900 -0.737 RESID 141 (G): -5.930 ----- 0.486 0.996 ----- -0.252 RESID 142 (L): -0.868 -0.496 0.902 2.230 -0.650 0.114 RESID 143 (D): -0.504 -0.099 1.416 -0.010 0.368 -0.232 RESID 144 (S): -2.183 -0.242 2.033 1.200 -0.391 -0.097 RESID 145 (T): -3.261 -0.184 0.887 0.579 1.812 0.260 RESID 146 (R): -5.190 -0.335 1.927 1.280 -2.037 0.090 RESID 147 (T): -3.854 -0.281 1.247 0.436 -0.807 -0.420 DATA CS_STAT_INFO N RMS: 2.887 ppm Count: 135 Average Difference: 1.248 +/- 2.613 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 155 Average Difference: -0.008 +/- 0.258 ppm DATA CS_STAT_INFO C RMS: 1.135 ppm Count: 136 Average Difference: -0.410 +/- 1.063 ppm DATA CS_STAT_INFO CA RMS: 1.216 ppm Count: 144 Average Difference: -0.167 +/- 1.208 ppm DATA CS_STAT_INFO CB RMS: 3.004 ppm Count: 133 Average Difference: -0.638 +/- 2.947 ppm DATA CS_STAT_INFO HN RMS: 0.414 ppm Count: 136 Average Difference: 0.033 +/- 0.414 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (K): N 124.740 124.740 123.036 1.704 RESID 2 (K): HA 4.810 4.810 4.778 0.032 RESID 2 (K): C 173.640 173.640 175.386 -1.746 RESID 2 (K): CA 53.960 53.960 55.020 -1.060 RESID 2 (K): CB 34.850 34.850 34.277 0.573 RESID 2 (K): H 8.620 8.620 8.372 0.248 RESID 3 (Y): N 114.840 114.840 119.961 -5.121 RESID 3 (Y): HA 5.252 5.252 4.965 0.287 RESID 3 (Y): C 174.920 174.920 174.814 0.106 RESID 3 (Y): CA 57.360 57.360 57.493 -0.133 RESID 3 (Y): CB 43.170 43.170 41.126 2.044 RESID 3 (Y): H 8.927 8.927 9.379 -0.452 RESID 4 (D): N 119.790 119.790 122.228 -2.438 RESID 4 (D): HA 5.479 5.479 4.956 0.523 RESID 4 (D): C 175.780 175.780 175.209 0.571 RESID 4 (D): CA 52.900 52.900 52.853 0.047 RESID 4 (D): CB 43.970 43.970 43.463 0.507 RESID 4 (D): H 9.170 9.170 9.273 -0.103 RESID 5 (V): N 122.030 122.030 127.935 -5.905 RESID 5 (V): HA 4.722 4.722 4.383 0.339 RESID 5 (V): C 174.520 174.520 174.757 -0.237 RESID 5 (V): CA 62.100 62.100 62.443 -0.343 RESID 5 (V): CB 31.720 31.720 32.187 -0.467 RESID 5 (V): H 8.733 8.733 9.169 -0.436 RESID 6 (V): N 128.380 128.380 128.971 -0.591 RESID 6 (V): HA 4.646 4.646 4.794 -0.148 RESID 6 (V): C 174.330 174.330 174.403 -0.073 RESID 6 (V): CA 61.750 61.750 60.708 1.042 RESID 6 (V): CB 34.060 34.060 32.639 1.421 RESID 6 (V): H 9.338 9.338 9.129 0.209 RESID 7 (I): N 127.540 127.540 129.476 -1.936 RESID 7 (I): HA 5.160 5.160 4.859 0.301 RESID 7 (I): C 175.260 175.260 173.948 1.312 RESID 7 (I): CA 60.210 60.210 58.872 1.338 RESID 7 (I): CB 40.100 40.100 40.486 -0.386 RESID 7 (I): H 9.295 9.295 9.077 0.218 RESID 8 (I): N 126.500 126.500 129.834 -3.334 RESID 8 (I): HA 4.762 4.762 4.671 0.091 RESID 8 (I): CA 58.790 58.790 56.555 2.235 RESID 8 (I): CB 41.100 41.100 37.229 3.871 RESID 8 (I): H 9.573 9.573 9.190 0.383 RESID 9 (P): HA 5.325 5.325 5.079 0.246 RESID 9 (P): C 174.390 174.390 175.844 -1.454 RESID 9 (P): CA 61.070 61.070 61.572 -0.502 RESID 9 (P): CB 31.600 31.600 32.734 -1.134 RESID 10 (E): N 120.480 120.480 120.924 -0.444 RESID 10 (E): HA 4.773 4.773 4.803 -0.030 RESID 10 (E): C 174.950 174.950 175.441 -0.491 RESID 10 (E): CA 55.600 55.600 54.573 1.027 RESID 10 (E): CB 33.980 33.980 33.814 0.166 RESID 10 (E): H 9.218 9.218 9.017 0.201 RESID 11 (S): N 117.470 117.470 115.647 1.823 RESID 11 (S): HA 4.686 4.686 4.678 0.008 RESID 11 (S): C 174.460 174.460 174.666 -0.206 RESID 11 (S): CA 57.490 57.490 57.514 -0.024 RESID 11 (S): CB 64.820 64.820 64.626 0.194 RESID 11 (S): H 8.595 8.595 8.710 -0.115 RESID 12 (F): N 122.760 122.760 124.832 -2.072 RESID 12 (F): HA 4.671 4.671 4.333 0.338 RESID 12 (F): C 175.440 175.440 173.204 2.236 RESID 12 (F): CA 58.580 58.580 57.998 0.582 RESID 12 (F): CB 39.940 39.940 38.111 1.829 RESID 12 (F): H 8.298 8.298 8.003 0.295 RESID 13 (H): N 120.600 120.600 122.366 -1.766 RESID 13 (H): HA 4.615 4.615 4.719 -0.104 RESID 13 (H): C 174.530 174.530 173.789 0.741 RESID 13 (H): CA 55.610 55.610 55.334 0.276 RESID 13 (H): CB 31.000 31.000 31.603 -0.603 RESID 13 (H): H 8.243 8.243 7.789 0.454 RESID 14 (R): N 122.290 122.290 124.444 -2.154 RESID 14 (R): HA 4.219 4.219 4.261 -0.042 RESID 14 (R): C 176.070 176.070 175.835 0.235 RESID 14 (R): CA 56.580 56.580 55.382 1.198 RESID 14 (R): CB 30.790 30.790 31.517 -0.727 RESID 14 (R): H 8.320 8.320 8.405 -0.085 RESID 15 (F): N 120.220 120.220 120.501 -0.281 RESID 15 (F): HA 4.696 4.696 4.590 0.106 RESID 15 (F): C 175.550 175.550 176.539 -0.989 RESID 15 (F): CA 57.630 57.630 58.856 -1.226 RESID 15 (F): CB 39.920 39.920 37.923 1.997 RESID 15 (F): H 8.409 8.409 8.550 -0.141 RESID 16 (D): N 121.370 121.370 126.470 -5.100 RESID 16 (D): HA 4.551 4.551 4.734 -0.183 RESID 16 (D): C 176.590 176.590 177.584 -0.994 RESID 16 (D): CA 54.180 54.180 53.973 0.207 RESID 16 (D): CB 41.410 41.410 42.500 -1.090 RESID 16 (D): H 8.397 8.397 8.093 0.304 RESID 17 (K): N 119.880 119.880 118.862 1.018 RESID 17 (K): HA 4.167 4.167 4.209 -0.042 RESID 17 (K): C 176.550 176.550 177.290 -0.740 RESID 17 (K): CA 57.110 57.110 58.635 -1.525 RESID 17 (K): CB 32.420 32.420 32.713 -0.293 RESID 17 (K): H 8.188 8.188 8.451 -0.263 RESID 18 (H): N 118.390 118.390 113.286 5.104 RESID 18 (H): HA 4.650 4.650 4.718 -0.068 RESID 18 (H): C 175.020 175.020 174.944 0.076 RESID 18 (H): CA 56.260 56.260 56.484 -0.224 RESID 18 (H): CB 30.010 30.010 31.814 -1.804 RESID 18 (H): H 8.339 8.339 8.323 0.016 RESID 19 (N): N 118.700 118.700 119.653 -0.953 RESID 19 (N): HA 4.672 4.672 4.786 -0.114 RESID 19 (N): C 175.170 175.170 174.066 1.104 RESID 19 (N): CA 53.800 53.800 53.446 0.354 RESID 19 (N): CB 38.730 38.730 37.071 1.659 RESID 19 (N): H 8.287 8.287 8.622 -0.335 RESID 20 (M): N 120.140 120.140 118.639 1.501 RESID 20 (M): HA 4.475 4.475 4.558 -0.083 RESID 20 (M): C 176.470 176.470 173.208 3.262 RESID 20 (M): CA 55.640 55.640 55.745 -0.105 RESID 20 (M): CB 33.500 33.500 34.200 -0.700 RESID 20 (M): H 8.495 8.495 7.764 0.731 RESID 21 (E): N 120.920 120.920 120.237 0.683 RESID 21 (E): HA 4.201 4.201 4.285 -0.084 RESID 21 (E): C 176.380 176.380 173.820 2.560 RESID 21 (E): CA 57.330 57.330 55.834 1.496 RESID 21 (E): CB 30.080 30.080 32.044 -1.964 RESID 21 (E): H 8.450 8.450 8.141 0.309 RESID 22 (H): N 119.650 119.650 124.113 -4.463 RESID 22 (H): HA 4.687 4.687 5.005 -0.318 RESID 22 (H): C 174.470 174.470 173.027 1.443 RESID 22 (H): CA 55.980 55.980 56.267 -0.287 RESID 22 (H): CB 30.530 30.530 31.752 -1.222 RESID 22 (H): H 8.334 8.334 8.714 -0.380 RESID 23 (I): N 121.910 121.910 126.585 -4.675 RESID 23 (I): HA 4.151 4.151 4.207 -0.056 RESID 23 (I): C 175.870 175.870 174.027 1.843 RESID 23 (I): CA 61.170 61.170 58.850 2.320 RESID 23 (I): CB 38.850 38.850 40.322 -1.472 RESID 23 (I): H 7.782 7.782 7.917 -0.135 RESID 24 (C): N 124.920 124.920 125.979 -1.059 RESID 24 (C): HA 4.794 4.794 4.728 0.066 RESID 24 (C): CA 53.130 53.130 56.520 -3.390 RESID 24 (C): CB 42.470 42.470 28.107 14.363 RESID 24 (C): H 8.697 8.697 8.176 0.521 RESID 25 (P): HA 4.730 4.730 4.791 -0.061 RESID 26 (P): HA 4.754 4.754 4.542 0.212 RESID 26 (P): C 175.820 175.820 176.316 -0.496 RESID 26 (P): CA 62.580 62.580 63.087 -0.507 RESID 26 (P): CB 32.590 32.590 32.608 -0.018 RESID 27 (M): N 120.580 120.580 122.948 -2.368 RESID 27 (M): HA 5.180 5.180 4.812 0.368 RESID 27 (M): C 174.810 174.810 175.127 -0.317 RESID 27 (M): CA 53.270 53.270 55.478 -2.208 RESID 27 (M): CB 34.580 34.580 34.521 0.059 RESID 27 (M): H 9.055 9.055 9.106 -0.051 RESID 28 (V): N 122.030 122.030 123.705 -1.675 RESID 28 (V): HA 5.093 5.093 4.772 0.321 RESID 28 (V): C 175.710 175.710 174.622 1.088 RESID 28 (V): CA 60.650 60.650 61.158 -0.508 RESID 28 (V): CB 35.470 35.470 32.815 2.655 RESID 28 (V): H 8.575 8.575 8.066 0.509 RESID 29 (I): N 129.440 129.440 127.064 2.376 RESID 29 (I): HA 4.366 4.366 4.405 -0.039 RESID 29 (I): C 176.490 176.490 174.474 2.016 RESID 29 (I): CA 61.260 61.260 60.198 1.062 RESID 29 (I): CB 37.960 37.960 39.045 -1.085 RESID 29 (I): H 9.200 9.200 9.102 0.098 RESID 30 (G): N 112.580 112.580 112.112 0.468 RESID 30 (G): C 175.350 175.350 173.177 2.173 RESID 30 (G): CA 46.110 46.110 43.106 3.004 RESID 30 (G): H 8.525 8.525 8.286 0.239 RESID 31 (D): N 121.320 121.320 118.292 3.028 RESID 31 (D): HA 4.103 4.103 4.299 -0.196 RESID 31 (D): C 175.530 175.530 175.628 -0.098 RESID 31 (D): CA 55.530 55.530 55.470 0.060 RESID 31 (D): CB 39.620 39.620 40.546 -0.926 RESID 31 (D): H 9.133 9.133 8.579 0.553 RESID 32 (R): N 117.600 117.600 119.156 -1.556 RESID 32 (R): HA 5.031 5.031 4.798 0.233 RESID 32 (R): C 177.060 177.060 175.854 1.206 RESID 32 (R): CA 52.790 52.790 53.283 -0.493 RESID 32 (R): CB 34.650 34.650 32.703 1.947 RESID 32 (R): H 9.529 9.529 7.800 1.729 RESID 33 (S): N 116.150 116.150 119.259 -3.109 RESID 33 (S): HA 4.819 4.819 4.866 -0.047 RESID 33 (S): C 174.290 174.290 175.403 -1.113 RESID 33 (S): CA 58.130 58.130 57.580 0.550 RESID 33 (S): CB 64.530 64.530 64.980 -0.450 RESID 33 (S): H 8.400 8.400 8.788 -0.388 RESID 34 (Y): N 122.110 122.110 121.865 0.245 RESID 34 (Y): HA 3.385 3.385 3.573 -0.188 RESID 34 (Y): C 176.280 176.280 177.396 -1.116 RESID 34 (Y): CA 63.060 63.060 62.753 0.307 RESID 34 (Y): CB 38.350 38.350 38.071 0.279 RESID 34 (Y): H 9.456 9.456 9.260 0.196 RESID 35 (D): N 114.640 114.640 117.226 -2.586 RESID 35 (D): HA 4.066 4.066 4.336 -0.270 RESID 35 (D): C 179.460 179.460 178.227 1.233 RESID 35 (D): CA 57.380 57.380 57.626 -0.246 RESID 35 (D): CB 39.840 39.840 40.623 -0.784 RESID 35 (D): H 8.611 8.611 8.805 -0.194 RESID 36 (I): N 120.860 120.860 120.308 0.552 RESID 36 (I): HA 3.848 3.848 3.802 0.046 RESID 36 (I): C 178.000 178.000 177.649 0.351 RESID 36 (I): CA 62.660 62.660 64.049 -1.389 RESID 36 (I): CB 36.700 36.700 37.928 -1.228 RESID 36 (I): H 7.298 7.298 7.491 -0.193 RESID 37 (A): N 123.260 123.260 123.314 -0.054 RESID 37 (A): HA 3.732 3.732 3.936 -0.204 RESID 37 (A): C 179.720 179.720 179.104 0.616 RESID 37 (A): CA 55.720 55.720 55.402 0.318 RESID 37 (A): CB 17.980 17.980 18.255 -0.275 RESID 37 (A): H 8.906 8.906 8.668 0.238 RESID 38 (M): N 114.900 114.900 117.694 -2.794 RESID 38 (M): HA 4.282 4.282 4.014 0.268 RESID 38 (M): C 178.940 178.940 178.111 0.829 RESID 38 (M): CA 55.940 55.940 58.776 -2.836 RESID 38 (M): CB 29.570 29.570 32.570 -3.000 RESID 38 (M): H 8.237 8.237 8.119 0.118 RESID 39 (E): N 120.020 120.020 119.735 0.285 RESID 39 (E): HA 4.101 4.101 4.039 0.062 RESID 39 (E): C 180.880 180.880 179.215 1.665 RESID 39 (E): CA 59.630 59.630 59.064 0.566 RESID 39 (E): CB 29.050 29.050 29.303 -0.254 RESID 39 (E): H 7.517 7.517 7.906 -0.389 RESID 40 (I): N 122.000 122.000 121.302 0.698 RESID 40 (I): HA 3.710 3.710 3.932 -0.222 RESID 40 (I): C 177.890 177.890 177.617 0.273 RESID 40 (I): CA 65.240 65.240 64.906 0.334 RESID 40 (I): CB 36.900 36.900 38.271 -1.371 RESID 40 (I): H 8.220 8.220 8.412 -0.192 RESID 41 (V): N 120.760 120.760 120.208 0.552 RESID 41 (V): HA 3.386 3.386 3.484 -0.098 RESID 41 (V): C 179.090 179.090 177.498 1.592 RESID 41 (V): CA 67.860 67.860 67.208 0.652 RESID 41 (V): CB 31.330 31.330 31.506 -0.176 RESID 41 (V): H 8.737 8.737 8.143 0.594 RESID 42 (N): N 119.950 119.950 118.278 1.672 RESID 42 (N): HA 4.607 4.607 4.421 0.186 RESID 42 (N): C 178.080 178.080 177.646 0.434 RESID 42 (N): CA 55.880 55.880 56.758 -0.878 RESID 42 (N): CB 37.490 37.490 38.123 -0.633 RESID 42 (N): H 8.542 8.542 8.607 -0.065 RESID 43 (G): N 112.070 112.070 108.165 3.905 RESID 43 (G): C 176.070 176.070 176.409 -0.339 RESID 43 (G): CA 47.590 47.590 47.342 0.248 RESID 43 (G): H 8.387 8.387 8.384 0.003 RESID 44 (V): N 122.900 122.900 121.877 1.023 RESID 44 (V): HA 3.527 3.527 3.700 -0.173 RESID 44 (V): C 176.700 176.700 177.378 -0.678 RESID 44 (V): CA 66.840 66.840 66.430 0.410 RESID 44 (V): CB 31.250 31.250 31.450 -0.200 RESID 44 (V): H 9.078 9.078 7.896 1.182 RESID 45 (D): N 119.070 119.070 120.244 -1.174 RESID 45 (D): HA 4.192 4.192 4.407 -0.215 RESID 45 (D): C 176.540 176.540 178.481 -1.941 RESID 45 (D): CA 58.490 58.490 58.319 0.171 RESID 45 (D): CB 42.940 42.940 41.068 1.872 RESID 45 (D): H 7.745 7.745 8.711 -0.966 RESID 46 (R): N 115.750 115.750 119.957 -4.207 RESID 46 (R): HA 3.994 3.994 4.093 -0.099 RESID 46 (R): C 179.760 179.760 178.938 0.822 RESID 46 (R): CA 59.630 59.630 59.316 0.314 RESID 46 (R): CB 30.190 30.190 30.244 -0.054 RESID 46 (R): H 7.557 7.557 8.128 -0.571 RESID 47 (V): N 118.740 118.740 119.833 -1.093 RESID 47 (V): HA 3.912 3.912 3.759 0.153 RESID 47 (V): C 179.150 179.150 178.218 0.932 RESID 47 (V): CA 66.040 66.040 66.420 -0.380 RESID 47 (V): CB 31.770 31.770 31.904 -0.134 RESID 47 (V): H 8.187 8.187 7.620 0.567 RESID 48 (I): N 122.340 122.340 120.267 2.073 RESID 48 (I): HA 3.697 3.697 3.648 0.049 RESID 48 (I): C 178.130 178.130 178.058 0.072 RESID 48 (I): CA 66.640 66.640 65.619 1.021 RESID 48 (I): CB 36.630 36.630 37.413 -0.782 RESID 48 (I): H 8.786 8.786 8.486 0.300 RESID 49 (K): N 116.860 116.860 120.430 -3.570 RESID 49 (K): HA 4.059 4.059 4.175 -0.116 RESID 49 (K): C 178.120 178.120 178.428 -0.308 RESID 49 (K): CA 60.270 60.270 59.245 1.026 RESID 49 (K): CB 33.100 33.100 32.723 0.377 RESID 49 (K): H 7.785 7.785 8.309 -0.524 RESID 50 (A): N 117.520 117.520 121.444 -3.924 RESID 50 (A): HA 4.356 4.356 4.437 -0.081 RESID 50 (A): C 179.940 179.940 179.261 0.679 RESID 50 (A): CA 53.960 53.960 54.422 -0.462 RESID 50 (A): CB 19.360 19.360 19.152 0.207 RESID 50 (A): H 7.740 7.740 8.103 -0.363 RESID 51 (S): N 111.860 111.860 113.479 -1.619 RESID 51 (S): HA 4.287 4.287 4.402 -0.115 RESID 51 (S): C 172.840 172.840 174.053 -1.213 RESID 51 (S): CA 60.610 60.610 60.834 -0.224 RESID 51 (S): CB 64.500 64.500 64.186 0.313 RESID 51 (S): H 7.957 7.957 8.437 -0.480 RESID 52 (F): N 116.210 116.210 118.124 -1.914 RESID 52 (F): HA 4.777 4.777 4.597 0.180 RESID 52 (F): C 174.210 174.210 174.468 -0.258 RESID 52 (F): CA 56.290 56.290 56.511 -0.221 RESID 52 (F): CB 42.580 42.580 41.820 0.760 RESID 52 (F): H 7.901 7.901 7.901 0.000 RESID 53 (N): N 117.890 117.890 120.812 -2.922 RESID 53 (N): HA 4.902 4.902 4.684 0.218 RESID 53 (N): C 175.120 175.120 173.922 1.198 RESID 53 (N): CA 53.950 53.950 52.771 1.179 RESID 53 (N): CB 37.550 37.550 37.907 -0.357 RESID 53 (N): H 8.205 8.205 8.888 -0.683 RESID 54 (A): N 125.300 125.300 127.731 -2.431 RESID 54 (A): HA 5.441 5.441 5.632 -0.191 RESID 54 (A): C 176.800 176.800 176.500 0.300 RESID 54 (A): CA 51.560 51.560 50.172 1.388 RESID 54 (A): CB 24.080 24.080 22.258 1.822 RESID 54 (A): H 8.246 8.246 7.590 0.655 RESID 55 (S): N 115.850 115.850 118.808 -2.958 RESID 55 (S): HA 4.789 4.789 4.641 0.148 RESID 55 (S): C 172.830 172.830 173.956 -1.126 RESID 55 (S): CA 57.200 57.200 57.326 -0.126 RESID 55 (S): CB 65.460 65.460 64.305 1.155 RESID 55 (S): H 8.606 8.606 8.637 -0.031 RESID 56 (V): N 121.700 121.700 126.458 -4.758 RESID 56 (V): HA 4.794 4.794 4.267 0.527 RESID 56 (V): C 173.160 173.160 175.173 -2.013 RESID 56 (V): CA 60.010 60.010 61.399 -1.389 RESID 56 (V): CB 35.570 35.570 33.225 2.345 RESID 56 (V): H 8.648 8.648 8.727 -0.079 RESID 57 (E): N 126.130 126.130 130.066 -3.936 RESID 57 (E): HA 4.512 4.512 4.635 -0.123 RESID 57 (E): C 174.090 174.090 174.993 -0.903 RESID 57 (E): CA 54.550 54.550 54.801 -0.251 RESID 57 (E): CB 33.910 33.910 31.761 2.149 RESID 57 (E): H 8.122 8.122 8.787 -0.665 RESID 58 (E): N 124.740 124.740 124.561 0.179 RESID 58 (E): HA 4.687 4.687 4.364 0.324 RESID 58 (E): C 175.410 175.410 175.449 -0.039 RESID 58 (E): CA 55.990 55.990 55.780 0.210 RESID 58 (E): CB 30.330 30.330 30.114 0.216 RESID 58 (E): H 8.610 8.610 8.684 -0.074 RESID 59 (L): N 126.780 126.780 125.481 1.299 RESID 59 (L): HA 4.711 4.711 4.766 -0.055 RESID 59 (L): C 175.970 175.970 176.081 -0.111 RESID 59 (L): CA 53.780 53.780 53.273 0.507 RESID 59 (L): CB 45.320 45.320 45.334 -0.014 RESID 59 (L): H 8.259 8.259 8.969 -0.710 RESID 60 (E): N 119.810 119.810 118.951 0.859 RESID 60 (E): HA 4.348 4.348 4.461 -0.113 RESID 60 (E): C 177.560 177.560 176.244 1.316 RESID 60 (E): CA 57.340 57.340 55.121 2.219 RESID 60 (E): CB 30.260 30.260 31.135 -0.875 RESID 60 (E): H 8.258 8.258 8.438 -0.180 RESID 61 (G): N 117.720 117.720 112.176 5.544 RESID 61 (G): C 174.320 174.320 173.321 0.999 RESID 61 (G): CA 44.570 44.570 44.388 0.182 RESID 61 (G): H 8.726 8.726 8.590 0.136 RESID 62 (E): N 121.700 121.700 119.121 2.579 RESID 62 (E): HA 4.531 4.531 4.322 0.209 RESID 62 (E): C 177.690 177.690 178.121 -0.431 RESID 62 (E): CA 55.550 55.550 56.061 -0.511 RESID 62 (E): CB 31.300 31.300 30.944 0.356 RESID 62 (E): H 9.337 9.337 8.828 0.509 RESID 63 (D): N 120.760 120.760 120.500 0.260 RESID 63 (D): HA 4.330 4.330 4.439 -0.109 RESID 63 (D): C 178.080 178.080 176.706 1.374 RESID 63 (D): CA 57.930 57.930 57.201 0.729 RESID 63 (D): CB 40.770 40.770 40.819 -0.049 RESID 63 (D): H 8.632 8.632 8.739 -0.107 RESID 64 (C): N 113.520 113.520 116.339 -2.819 RESID 64 (C): HA 4.432 4.432 4.463 -0.031 RESID 64 (C): C 173.700 173.700 174.020 -0.320 RESID 64 (C): CA 57.170 57.170 58.226 -1.056 RESID 64 (C): CB 41.210 41.210 26.517 14.693 RESID 64 (C): H 7.962 7.962 8.143 -0.181 RESID 65 (D): N 120.200 120.200 119.834 0.366 RESID 65 (D): HA 5.190 5.190 5.224 -0.034 RESID 65 (D): C 176.540 176.540 175.829 0.711 RESID 65 (D): CA 54.310 54.310 53.808 0.502 RESID 65 (D): CB 41.150 41.150 42.563 -1.413 RESID 65 (D): H 7.936 7.936 7.714 0.222 RESID 66 (V): N 122.070 122.070 118.551 3.519 RESID 66 (V): HA 4.267 4.267 4.353 -0.086 RESID 66 (V): C 176.000 176.000 175.704 0.296 RESID 66 (V): CA 63.190 63.190 62.633 0.557 RESID 66 (V): CB 32.430 32.430 33.383 -0.953 RESID 66 (V): H 9.431 9.431 9.059 0.372 RESID 67 (L): N 119.700 119.700 119.494 0.206 RESID 67 (L): HA 4.639 4.639 4.695 -0.056 RESID 67 (L): C 174.400 174.400 173.762 0.638 RESID 67 (L): CA 55.100 55.100 55.196 -0.096 RESID 67 (L): CB 46.020 46.020 46.345 -0.325 RESID 67 (L): H 7.625 7.625 7.430 0.195 RESID 68 (Y): N 126.330 126.330 126.408 -0.078 RESID 68 (Y): HA 5.850 5.850 5.324 0.526 RESID 68 (Y): C 173.460 173.460 173.160 0.300 RESID 68 (Y): CA 54.660 54.660 56.122 -1.462 RESID 68 (Y): CB 38.140 38.140 40.972 -2.833 RESID 68 (Y): H 9.086 9.086 8.795 0.291 RESID 69 (R): N 127.440 127.440 127.060 0.380 RESID 69 (R): HA 4.860 4.860 5.257 -0.397 RESID 69 (R): C 173.030 173.030 174.345 -1.315 RESID 69 (R): CA 54.430 54.430 53.999 0.431 RESID 69 (R): CB 35.030 35.030 33.334 1.696 RESID 69 (R): H 9.569 9.569 9.371 0.198 RESID 70 (K): N 122.850 122.850 125.796 -2.946 RESID 70 (K): HA 5.005 5.005 5.502 -0.497 RESID 70 (K): C 175.830 175.830 174.839 0.991 RESID 70 (K): CA 54.690 54.690 54.557 0.133 RESID 70 (K): CB 36.040 36.040 36.177 -0.137 RESID 70 (K): H 8.612 8.612 9.005 -0.393 RESID 71 (Y): N 129.420 129.420 126.024 3.396 RESID 71 (Y): HA 5.302 5.302 5.473 -0.171 RESID 71 (Y): C 175.710 175.710 175.876 -0.166 RESID 71 (Y): CA 56.960 56.960 56.050 0.910 RESID 71 (Y): CB 40.330 40.330 40.928 -0.598 RESID 71 (Y): H 9.762 9.762 9.417 0.345 RESID 72 (T): N 119.820 119.820 121.169 -1.349 RESID 72 (T): HA 4.707 4.707 4.788 -0.081 RESID 72 (T): C 173.860 173.860 173.540 0.320 RESID 72 (T): CA 63.250 63.250 62.485 0.765 RESID 72 (T): CB 69.370 69.370 68.998 0.372 RESID 72 (T): H 8.845 8.845 9.107 -0.262 RESID 73 (L): N 125.420 125.420 128.395 -2.975 RESID 73 (L): HA 5.129 5.129 5.113 0.016 RESID 73 (L): C 175.760 175.760 175.333 0.427 RESID 73 (L): CA 54.080 54.080 54.254 -0.174 RESID 73 (L): CB 45.350 45.350 44.472 0.878 RESID 73 (L): H 8.929 8.929 9.306 -0.377 RESID 74 (E): N 120.090 120.090 123.136 -3.046 RESID 74 (E): HA 5.214 5.214 4.883 0.331 RESID 74 (E): C 175.400 175.400 174.884 0.516 RESID 74 (E): CA 55.740 55.740 55.490 0.250 RESID 74 (E): CB 33.040 33.040 31.835 1.205 RESID 74 (E): H 8.311 8.311 9.011 -0.700 RESID 75 (K): N 124.230 124.230 126.428 -2.198 RESID 75 (K): HA 4.473 4.473 4.391 0.082 RESID 75 (K): C 175.380 175.380 176.453 -1.073 RESID 75 (K): CA 57.060 57.060 55.574 1.486 RESID 75 (K): CB 35.740 35.740 32.682 3.058 RESID 75 (K): H 8.691 8.691 8.788 -0.097 RESID 76 (E): N 127.760 127.760 124.192 3.568 RESID 76 (E): HA 3.903 3.903 4.013 -0.110 RESID 76 (E): C 176.190 176.190 176.087 0.103 RESID 76 (E): CA 57.450 57.450 57.258 0.192 RESID 76 (E): CB 27.830 27.830 28.019 -0.189 RESID 76 (E): H 9.556 9.556 9.246 0.310 RESID 77 (G): N 106.560 106.560 102.819 3.741 RESID 77 (G): C 174.320 174.320 174.038 0.282 RESID 77 (G): CA 45.640 45.640 44.824 0.816 RESID 77 (G): H 8.928 8.928 8.093 0.835 RESID 78 (K): N 121.600 121.600 123.749 -2.149 RESID 78 (K): HA 4.585 4.585 4.449 0.136 RESID 78 (K): C 175.240 175.240 175.426 -0.186 RESID 78 (K): CA 55.380 55.380 55.504 -0.124 RESID 78 (K): CB 33.490 33.490 32.723 0.767 RESID 78 (K): H 8.015 8.015 8.036 -0.021 RESID 79 (K): N 120.990 120.990 123.994 -3.004 RESID 79 (K): HA 5.199 5.199 5.140 0.059 RESID 79 (K): C 176.150 176.150 176.266 -0.116 RESID 79 (K): CA 55.070 55.070 54.036 1.034 RESID 79 (K): CB 35.080 35.080 34.204 0.876 RESID 79 (K): H 8.438 8.438 8.169 0.269 RESID 80 (G): N 107.840 107.840 109.872 -2.032 RESID 80 (G): C 170.430 170.430 171.818 -1.388 RESID 80 (G): CA 45.260 45.260 45.551 -0.291 RESID 80 (G): H 8.391 8.391 8.984 -0.593 RESID 81 (I): N 120.670 120.670 120.107 0.563 RESID 81 (I): HA 5.282 5.282 5.043 0.239 RESID 81 (I): C 175.210 175.210 174.065 1.145 RESID 81 (I): CA 58.640 58.640 58.838 -0.198 RESID 81 (I): CB 42.420 42.420 41.067 1.353 RESID 81 (I): H 8.623 8.623 8.716 -0.093 RESID 82 (V): N 121.970 121.970 125.645 -3.675 RESID 82 (V): HA 4.714 4.714 4.744 -0.030 RESID 82 (V): C 174.230 174.230 174.679 -0.449 RESID 82 (V): CA 61.010 61.010 60.524 0.486 RESID 82 (V): CB 35.260 35.260 33.974 1.286 RESID 82 (V): H 8.967 8.967 9.178 -0.211 RESID 83 (H): N 129.690 129.690 127.368 2.322 RESID 83 (H): HA 5.219 5.219 5.078 0.141 RESID 83 (H): C 174.960 174.960 174.118 0.842 RESID 83 (H): CA 55.440 55.440 54.802 0.638 RESID 83 (H): CB 32.240 32.240 30.586 1.654 RESID 83 (H): H 8.960 8.960 9.424 -0.464 RESID 84 (V): N 125.620 125.620 127.024 -1.404 RESID 84 (V): HA 5.126 5.126 4.374 0.752 RESID 84 (V): C 174.590 174.590 174.284 0.306 RESID 84 (V): CA 62.230 62.230 61.776 0.454 RESID 84 (V): CB 34.020 34.020 32.218 1.802 RESID 84 (V): H 9.834 9.834 9.238 0.596 RESID 85 (K): N 125.370 125.370 126.795 -1.425 RESID 85 (K): HA 5.464 5.464 5.324 0.140 RESID 85 (K): C 174.890 174.890 175.234 -0.344 RESID 85 (K): CA 54.210 54.210 53.499 0.711 RESID 85 (K): CB 36.430 36.430 35.601 0.829 RESID 85 (K): H 9.517 9.517 8.906 0.611 RESID 86 (L): N 123.830 123.830 124.097 -0.267 RESID 86 (L): HA 5.147 5.147 4.680 0.467 RESID 86 (L): C 174.760 174.760 176.193 -1.433 RESID 86 (L): CA 54.210 54.210 54.057 0.153 RESID 86 (L): CB 44.830 44.830 43.079 1.751 RESID 86 (L): H 8.400 8.400 9.086 -0.686 RESID 87 (R): N 128.610 128.610 123.665 4.945 RESID 87 (R): HA 5.473 5.473 5.119 0.354 RESID 87 (R): C 176.130 176.130 175.863 0.267 RESID 87 (R): CA 54.970 54.970 53.106 1.864 RESID 87 (R): CB 34.230 34.230 32.406 1.824 RESID 87 (R): H 9.647 9.647 9.425 0.222 RESID 88 (K): N 122.810 122.810 123.397 -0.587 RESID 88 (K): HA 4.138 4.138 4.428 -0.290 RESID 88 (K): C 174.890 174.890 175.626 -0.736 RESID 88 (K): CA 56.330 56.330 55.064 1.266 RESID 88 (K): CB 34.310 34.310 32.032 2.278 RESID 88 (K): H 8.510 8.510 8.515 -0.005 RESID 89 (I): N 120.880 120.880 129.763 -8.883 RESID 89 (I): HA 4.631 4.631 4.436 0.195 RESID 89 (I): C 176.400 176.400 174.728 1.672 RESID 89 (I): CA 60.670 60.670 61.174 -0.504 RESID 89 (I): CB 36.720 36.720 37.869 -1.149 RESID 89 (I): H 7.470 7.470 8.282 -0.812 RESID 90 (T): N 116.610 116.610 122.536 -5.926 RESID 90 (T): HA 4.700 4.700 4.581 0.119 RESID 90 (T): CA 59.100 59.100 60.168 -1.068 RESID 90 (T): CB 72.600 72.600 70.874 1.726 RESID 90 (T): H 7.701 7.701 8.373 -0.672 RESID 91 (E): HA 4.030 4.030 4.232 -0.202 RESID 91 (E): C 177.100 177.100 176.533 0.567 RESID 91 (E): CA 59.640 59.640 58.586 1.054 RESID 91 (E): CB 29.050 29.050 29.184 -0.134 RESID 92 (N): N 113.650 113.650 115.755 -2.105 RESID 92 (N): HA 4.700 4.700 4.704 -0.004 RESID 92 (N): C 174.100 174.100 174.279 -0.179 RESID 92 (N): CA 53.490 53.490 52.244 1.246 RESID 92 (N): CB 39.270 39.270 38.653 0.617 RESID 92 (N): H 7.915 7.915 8.153 -0.238 RESID 93 (C): N 120.190 120.190 121.487 -1.297 RESID 93 (C): HA 5.076 5.076 4.930 0.146 RESID 93 (C): CA 52.610 52.610 56.472 -3.862 RESID 93 (C): CB 42.090 42.090 28.148 13.943 RESID 93 (C): H 7.514 7.514 7.550 -0.036 RESID 94 (P): HA 4.790 4.790 4.879 -0.089 RESID 95 (P): HA 4.500 4.500 4.517 -0.017 RESID 95 (P): C 177.770 177.770 176.270 1.500 RESID 95 (P): CA 62.740 62.740 62.251 0.489 RESID 95 (P): CB 32.100 32.100 32.976 -0.876 RESID 96 (V): N 123.600 123.600 119.433 4.167 RESID 96 (V): HA 3.947 3.947 4.212 -0.265 RESID 96 (V): C 175.780 175.780 175.350 0.430 RESID 96 (V): CA 62.100 62.100 61.548 0.552 RESID 96 (V): CB 32.580 32.580 32.668 -0.088 RESID 96 (V): H 9.071 9.071 8.159 0.912 RESID 97 (D): N 125.400 125.400 121.050 4.350 RESID 97 (D): HA 4.670 4.670 4.821 -0.151 RESID 97 (D): C 175.410 175.410 174.919 0.491 RESID 97 (D): CA 54.010 54.010 53.022 0.988 RESID 97 (D): CB 41.580 41.580 42.707 -1.127 RESID 97 (D): H 8.313 8.313 8.360 -0.047 RESID 98 (G): N 108.310 108.310 109.155 -0.845 RESID 98 (G): C 173.140 173.140 173.522 -0.382 RESID 98 (G): CA 45.270 45.270 44.664 0.606 RESID 98 (G): H 7.838 7.838 8.155 -0.317 RESID 99 (N): N 120.050 120.050 120.742 -0.692 RESID 99 (N): HA 5.182 5.182 4.578 0.604 RESID 99 (N): C 174.700 174.700 175.232 -0.532 RESID 99 (N): CA 53.120 53.120 53.482 -0.362 RESID 99 (N): CB 39.360 39.360 39.023 0.338 RESID 99 (N): H 8.685 8.685 8.676 0.009 RESID 100 (R): N 121.100 121.100 124.113 -3.013 RESID 100 (R): HA 4.909 4.909 4.276 0.633 RESID 100 (R): C 176.930 176.930 175.627 1.303 RESID 100 (R): CA 55.810 55.810 56.305 -0.495 RESID 100 (R): CB 31.710 31.710 29.679 2.031 RESID 100 (R): H 8.502 8.502 8.453 0.049 RESID 101 (C): N 121.180 121.180 126.420 -5.240 RESID 101 (C): HA 4.706 4.706 4.465 0.241 RESID 101 (C): CA 55.270 55.270 57.761 -2.491 RESID 101 (C): H 8.607 8.607 8.322 0.285 RESID 102 (S): HA 4.565 4.565 4.476 0.089 RESID 102 (S): C 174.220 174.220 173.027 1.193 RESID 102 (S): CA 57.900 57.900 58.931 -1.031 RESID 102 (S): CB 63.700 63.700 62.118 1.581 RESID 103 (V): N 122.910 122.910 124.075 -1.165 RESID 103 (V): HA 4.222 4.222 4.624 -0.402 RESID 103 (V): C 175.070 175.070 175.239 -0.169 RESID 103 (V): CA 62.440 62.440 60.866 1.574 RESID 103 (V): H 8.332 8.332 8.174 0.158 RESID 104 (L): N 125.940 125.940 122.942 2.998 RESID 104 (L): HA 4.413 4.413 4.561 -0.148 RESID 104 (L): C 177.220 177.220 175.327 1.893 RESID 104 (L): CA 55.930 55.930 55.960 -0.030 RESID 104 (L): CB 42.890 42.890 43.545 -0.655 RESID 104 (L): H 8.831 8.831 9.867 -1.036 RESID 105 (E): N 120.540 120.540 117.787 2.753 RESID 105 (E): HA 4.411 4.411 4.654 -0.243 RESID 105 (E): C 175.400 175.400 176.096 -0.696 RESID 105 (E): CA 55.890 55.890 55.090 0.800 RESID 105 (E): CB 30.460 30.460 32.738 -2.278 RESID 105 (E): H 8.070 8.070 7.991 0.079 RESID 106 (F): N 124.060 124.060 127.389 -3.329 RESID 106 (F): HA 4.061 4.061 4.011 0.050 RESID 106 (F): C 175.880 175.880 176.361 -0.481 RESID 106 (F): CA 62.120 62.120 61.742 0.378 RESID 106 (F): CB 39.670 39.670 39.506 0.164 RESID 106 (F): H 8.666 8.666 9.015 -0.349 RESID 107 (E): N 117.290 117.290 118.496 -1.206 RESID 107 (E): HA 3.886 3.886 3.729 0.157 RESID 107 (E): C 178.050 178.050 178.883 -0.833 RESID 107 (E): CA 59.360 59.360 59.383 -0.023 RESID 107 (E): CB 29.330 29.330 29.300 0.030 RESID 107 (E): H 8.932 8.932 7.999 0.933 RESID 108 (R): N 117.240 117.240 118.536 -1.296 RESID 108 (R): HA 4.308 4.308 4.409 -0.101 RESID 108 (R): C 177.930 177.930 178.051 -0.121 RESID 108 (R): CA 57.120 57.120 57.333 -0.213 RESID 108 (R): CB 31.110 31.110 29.913 1.197 RESID 108 (R): H 7.533 7.533 7.704 -0.171 RESID 109 (D): N 120.040 120.040 122.022 -1.982 RESID 109 (D): HA 4.600 4.600 4.493 0.107 RESID 109 (D): C 177.980 177.980 178.615 -0.635 RESID 109 (D): CA 56.810 56.810 57.674 -0.864 RESID 109 (D): CB 41.500 41.500 40.473 1.027 RESID 109 (D): H 8.295 8.295 7.615 0.680 RESID 110 (I): N 118.710 118.710 120.374 -1.664 RESID 110 (I): HA 3.794 3.794 3.419 0.375 RESID 110 (I): C 176.740 176.740 176.973 -0.233 RESID 110 (I): CA 61.850 61.850 64.670 -2.820 RESID 110 (I): CB 37.030 37.030 37.505 -0.475 RESID 110 (I): H 8.081 8.081 8.242 -0.161 RESID 111 (E): N 121.140 121.140 120.012 1.128 RESID 111 (E): HA 3.962 3.962 3.804 0.158 RESID 111 (E): C 177.400 177.400 178.621 -1.221 RESID 111 (E): CA 59.600 59.600 59.766 -0.166 RESID 111 (E): CB 29.300 29.300 29.256 0.043 RESID 111 (E): H 7.558 7.558 7.555 0.003 RESID 112 (C): N 117.380 117.380 119.250 -1.870 RESID 112 (C): HA 4.103 4.103 4.156 -0.053 RESID 112 (C): C 176.570 176.570 177.059 -0.489 RESID 112 (C): CA 59.290 59.290 62.197 -2.908 RESID 112 (C): CB 41.910 41.910 25.934 15.976 RESID 112 (C): H 7.739 7.739 8.150 -0.411 RESID 113 (I): N 118.520 118.520 121.084 -2.564 RESID 113 (I): HA 3.833 3.833 3.726 0.107 RESID 113 (I): C 177.220 177.220 178.287 -1.067 RESID 113 (I): CA 63.410 63.410 65.273 -1.863 RESID 113 (I): CB 37.430 37.430 38.033 -0.604 RESID 113 (I): H 7.682 7.682 7.980 -0.298 RESID 114 (V): N 120.390 120.390 120.620 -0.230 RESID 114 (V): HA 3.468 3.468 3.523 -0.055 RESID 114 (V): C 177.970 177.970 177.671 0.299 RESID 114 (V): CA 67.960 67.960 67.288 0.672 RESID 114 (V): CB 31.730 31.730 31.328 0.403 RESID 114 (V): H 7.765 7.765 8.353 -0.588 RESID 115 (K): N 118.840 118.840 119.075 -0.235 RESID 115 (K): HA 4.129 4.129 4.040 0.089 RESID 115 (K): C 178.870 178.870 178.494 0.376 RESID 115 (K): CA 59.300 59.300 59.351 -0.051 RESID 115 (K): CB 31.910 31.910 32.102 -0.192 RESID 115 (K): H 8.314 8.314 8.538 -0.224 RESID 116 (A): N 121.000 121.000 122.983 -1.983 RESID 116 (A): HA 4.226 4.226 4.243 -0.017 RESID 116 (A): C 181.600 181.600 179.355 2.245 RESID 116 (A): CA 55.320 55.320 54.725 0.595 RESID 116 (A): CB 18.650 18.650 18.389 0.261 RESID 116 (A): H 7.427 7.427 7.652 -0.226 RESID 117 (I): N 120.090 120.090 119.764 0.326 RESID 117 (I): HA 3.313 3.313 3.464 -0.151 RESID 117 (I): C 177.630 177.630 177.697 -0.067 RESID 117 (I): CA 66.510 66.510 65.958 0.552 RESID 117 (I): CB 37.860 37.860 37.589 0.271 RESID 117 (I): H 8.121 8.121 8.110 0.011 RESID 118 (E): N 119.300 119.300 119.169 0.131 RESID 118 (E): HA 3.886 3.886 4.041 -0.155 RESID 118 (E): C 179.850 179.850 179.657 0.193 RESID 118 (E): CA 60.760 60.760 60.040 0.720 RESID 118 (E): CB 29.650 29.650 29.101 0.549 RESID 118 (E): H 8.657 8.657 8.502 0.155 RESID 119 (E): N 119.080 119.080 119.883 -0.803 RESID 119 (E): HA 4.068 4.068 4.166 -0.098 RESID 119 (E): C 178.670 178.670 178.828 -0.158 RESID 119 (E): CA 59.390 59.390 58.996 0.394 RESID 119 (E): CB 29.720 29.720 29.343 0.377 RESID 119 (E): H 8.596 8.596 7.823 0.773 RESID 120 (C): N 117.950 117.950 120.564 -2.614 RESID 120 (C): HA 4.442 4.442 4.375 0.067 RESID 120 (C): C 177.280 177.280 177.547 -0.267 RESID 120 (C): CA 58.480 58.480 62.260 -3.780 RESID 120 (C): CB 39.420 39.420 26.229 13.191 RESID 120 (C): H 7.686 7.686 8.070 -0.384 RESID 121 (L): N 118.000 118.000 118.778 -0.778 RESID 121 (L): HA 4.021 4.021 4.283 -0.262 RESID 121 (L): C 179.010 179.010 178.694 0.316 RESID 121 (L): CA 57.670 57.670 57.212 0.458 RESID 121 (L): CB 41.380 41.380 41.924 -0.544 RESID 121 (L): H 8.194 8.194 8.515 -0.321 RESID 122 (A): N 119.940 119.940 120.608 -0.668 RESID 122 (A): HA 4.226 4.226 4.248 -0.022 RESID 122 (A): C 179.040 179.040 179.598 -0.558 RESID 122 (A): CA 54.160 54.160 54.379 -0.219 RESID 122 (A): CB 18.880 18.880 18.835 0.045 RESID 122 (A): H 7.974 7.974 7.621 0.353 RESID 123 (K): N 117.940 117.940 117.949 -0.009 RESID 123 (K): HA 4.191 4.191 4.088 0.103 RESID 123 (K): C 177.770 177.770 177.950 -0.180 RESID 123 (K): CA 57.710 57.710 56.445 1.265 RESID 123 (K): CB 32.570 32.570 32.442 0.128 RESID 123 (K): H 7.774 7.774 7.998 -0.224 RESID 124 (G): N 107.510 107.510 108.637 -1.127 RESID 124 (G): C 174.290 174.290 172.956 1.334 RESID 124 (G): CA 46.060 46.060 44.960 1.100 RESID 124 (G): H 8.084 8.084 7.643 0.441 RESID 125 (E): N 120.170 120.170 120.064 0.106 RESID 125 (E): HA 4.318 4.318 3.467 0.851 RESID 125 (E): C 176.940 176.940 176.207 0.733 RESID 125 (E): CA 56.780 56.780 56.082 0.698 RESID 125 (E): CB 30.760 30.760 29.383 1.377 RESID 125 (E): H 7.997 7.997 8.020 -0.023 RESID 126 (L): N 122.210 122.210 123.987 -1.777 RESID 126 (L): HA 4.310 4.310 3.818 0.492 RESID 126 (L): C 177.320 177.320 174.870 2.450 RESID 126 (L): CA 55.940 55.940 55.416 0.524 RESID 126 (L): CB 42.540 42.540 41.276 1.264 RESID 126 (L): H 8.218 8.218 8.545 -0.327 RESID 127 (N): N 119.250 119.250 120.821 -1.571 RESID 127 (N): HA 4.694 4.694 4.800 -0.106 RESID 127 (N): C 175.720 175.720 173.868 1.852 RESID 127 (N): CA 53.930 53.930 52.006 1.924 RESID 127 (N): CB 38.970 38.970 41.087 -2.118 RESID 127 (N): H 8.445 8.445 8.153 0.292 RESID 128 (S): N 116.060 116.060 117.036 -0.976 RESID 128 (S): HA 4.373 4.373 4.243 0.130 RESID 128 (S): C 174.830 174.830 173.326 1.504 RESID 128 (S): CA 59.120 59.120 60.197 -1.077 RESID 128 (S): CB 63.830 63.830 63.081 0.749 RESID 128 (S): H 8.182 8.182 8.721 -0.539 RESID 129 (K): N 122.520 122.520 122.516 0.004 RESID 129 (K): HA 4.358 4.358 4.704 -0.346 RESID 129 (K): C 176.750 176.750 175.134 1.616 RESID 129 (K): CA 56.710 56.710 55.913 0.797 RESID 129 (K): CB 32.760 32.760 34.938 -2.178 RESID 129 (K): H 8.154 8.154 8.402 -0.248 RESID 130 (L): N 122.340 122.340 121.003 1.337 RESID 130 (L): HA 4.328 4.328 4.553 -0.225 RESID 130 (L): C 177.430 177.430 175.083 2.347 RESID 130 (L): CA 57.430 57.430 55.531 1.899 RESID 130 (L): CB 42.380 42.380 42.528 -0.148 RESID 130 (L): H 8.070 8.070 8.407 -0.337 RESID 131 (E): N 121.450 121.450 117.140 4.310 RESID 131 (E): HA 4.295 4.295 4.999 -0.704 RESID 131 (E): C 176.920 176.920 174.685 2.235 RESID 131 (E): CA 56.690 56.690 55.433 1.257 RESID 131 (E): CB 30.380 30.380 31.681 -1.301 RESID 131 (E): H 8.250 8.250 8.205 0.045 RESID 132 (G): N 109.900 109.900 108.590 1.310 RESID 132 (G): C 173.770 173.770 172.822 0.948 RESID 132 (G): CA 45.290 45.290 44.754 0.536 RESID 132 (G): H 8.334 8.334 8.256 0.078 RESID 133 (K): N 121.920 121.920 121.601 0.319 RESID 133 (K): HA 4.664 4.664 4.685 -0.021 RESID 133 (K): CA 54.150 54.150 53.378 0.772 RESID 133 (K): CB 32.710 32.710 34.044 -1.334 RESID 133 (K): H 8.037 8.037 8.558 -0.521 RESID 134 (P): HA 4.451 4.451 4.768 -0.317 RESID 134 (P): C 176.670 176.670 176.023 0.647 RESID 134 (P): CA 62.940 62.940 62.717 0.223 RESID 134 (P): CB 31.890 31.890 31.618 0.272 RESID 135 (I): N 122.710 122.710 126.648 -3.938 RESID 135 (I): HA 4.428 4.428 4.540 -0.112 RESID 135 (I): CA 58.770 58.770 57.433 1.337 RESID 135 (I): CB 38.640 38.640 39.446 -0.806 RESID 135 (I): H 8.227 8.227 8.092 0.135 RESID 136 (P): HA 4.372 4.372 4.700 -0.328 RESID 136 (P): C 176.330 176.330 175.509 0.821 RESID 136 (P): CA 63.250 63.250 62.231 1.019 RESID 136 (P): CB 32.010 32.010 33.107 -1.097 RESID 137 (N): HA 4.941 4.941 4.907 0.034 RESID 137 (N): CA 51.270 51.270 51.639 -0.368 RESID 137 (N): CB 38.670 38.670 39.556 -0.886 RESID 137 (N): H 8.383 8.383 8.182 0.201 RESID 138 (P): HA 4.404 4.404 4.475 -0.071 RESID 138 (P): C 177.210 177.210 176.002 1.208 RESID 138 (P): CA 63.310 63.310 63.114 0.196 RESID 138 (P): CB 32.100 32.100 31.887 0.213 RESID 139 (L): N 119.860 119.860 116.630 3.230 RESID 139 (L): HA 4.301 4.301 4.066 0.235 RESID 139 (L): C 177.640 177.640 175.617 2.023 RESID 139 (L): CA 55.610 55.610 54.783 0.827 RESID 139 (L): CB 41.540 41.540 42.717 -1.177 RESID 139 (L): H 8.096 8.096 7.624 0.472 RESID 140 (L): N 121.040 121.040 123.512 -2.472 RESID 140 (L): HA 4.315 4.315 4.481 -0.166 RESID 140 (L): C 177.840 177.840 176.563 1.277 RESID 140 (L): CA 55.370 55.370 55.010 0.360 RESID 140 (L): CB 42.390 42.390 42.336 0.054 RESID 140 (L): H 7.749 7.749 8.276 -0.527 RESID 141 (G): N 108.960 108.960 116.213 -7.253 RESID 141 (G): C 174.380 174.380 173.712 0.668 RESID 141 (G): CA 45.650 45.650 44.964 0.686 RESID 141 (G): H 8.231 8.231 8.672 -0.441 RESID 142 (L): N 121.470 121.470 126.139 -4.669 RESID 142 (L): HA 4.336 4.336 4.633 -0.297 RESID 142 (L): C 177.390 177.390 175.808 1.582 RESID 142 (L): CA 55.630 55.630 54.343 1.287 RESID 142 (L): CB 42.600 42.600 42.720 -0.120 RESID 142 (L): H 8.004 8.004 7.762 0.242 RESID 143 (D): N 120.770 120.770 124.646 -3.876 RESID 143 (D): HA 4.673 4.673 4.766 -0.093 RESID 143 (D): C 176.870 176.870 175.528 1.342 RESID 143 (D): CA 54.400 54.400 53.396 1.004 RESID 143 (D): CB 41.170 41.170 42.103 -0.933 RESID 143 (D): H 8.380 8.380 8.414 -0.034 RESID 144 (S): N 116.820 116.820 116.216 0.604 RESID 144 (S): HA 4.413 4.413 4.627 -0.214 RESID 144 (S): C 175.300 175.300 174.102 1.198 RESID 144 (S): CA 59.190 59.190 57.781 1.409 RESID 144 (S): CB 63.770 63.770 63.792 -0.022 RESID 144 (S): H 8.298 8.298 8.479 -0.181 RESID 145 (T): N 114.870 114.870 121.462 -6.592 RESID 145 (T): HA 4.419 4.419 4.372 0.047 RESID 145 (T): C 175.070 175.070 173.617 1.453 RESID 145 (T): CA 62.880 62.880 62.134 0.746 RESID 145 (T): CB 69.710 69.710 69.117 0.593 RESID 145 (T): H 8.208 8.208 8.567 -0.359 RESID 146 (R): N 122.450 122.450 127.244 -4.794 RESID 146 (R): HA 4.382 4.382 4.637 -0.255 RESID 146 (R): C 176.570 176.570 176.147 0.423 RESID 146 (R): CA 56.350 56.350 55.500 0.850 RESID 146 (R): CB 30.620 30.620 31.694 -1.074 RESID 146 (R): H 8.122 8.122 8.090 0.032 RESID 147 (T): N 113.830 113.830 121.755 -7.925 RESID 147 (T): HA 4.400 4.400 4.408 -0.008 RESID 147 (T): C 175.200 175.200 174.436 0.764 RESID 147 (T): CA 62.110 62.110 62.543 -0.433 RESID 147 (T): CB 69.950 69.950 68.087 1.863 RESID 147 (T): H 8.039 8.039 8.664 -0.625 N HA C CA CB H RESID 3 (Y): -5.121 0.287 0.106 -0.133 2.044 -0.452 RESID 4 (D): -2.438 0.523 0.571 0.047 0.507 -0.103 RESID 5 (V): -5.905 0.339 -0.237 -0.343 -0.467 -0.436 RESID 6 (V): -0.591 -0.148 -0.073 1.042 1.421 0.209 RESID 7 (I): -1.936 0.301 1.312 1.338 -0.386 0.218 RESID 8 (I): -3.334 0.091 ----- 2.235 3.871 0.383 RESID 9 (P): ----- 0.246 -1.454 -0.502 -1.134 ----- RESID 10 (E): -0.444 -0.030 -0.491 1.027 0.166 0.201 RESID 11 (S): 1.823 0.008 -0.206 -0.024 0.194 -0.115 RESID 12 (F): -2.072 0.338 2.236 0.582 1.829 0.295 RESID 13 (H): -1.766 -0.104 0.741 0.276 -0.603 0.454 RESID 14 (R): -2.154 -0.042 0.235 1.198 -0.727 -0.085 RESID 15 (F): -0.281 0.106 -0.989 -1.226 1.997 -0.141 RESID 16 (D): -5.100 -0.183 -0.994 0.207 -1.090 0.304 RESID 17 (K): 1.018 -0.042 -0.740 -1.525 -0.293 -0.263 RESID 18 (H): 5.104 -0.068 0.076 -0.224 -1.804 0.016 RESID 19 (N): -0.953 -0.114 1.104 0.354 1.659 -0.335 RESID 20 (M): 1.501 -0.083 3.262 -0.105 -0.700 0.731 RESID 21 (E): 0.683 -0.084 2.560 1.496 -1.964 0.309 RESID 22 (H): -4.463 -0.318 1.443 -0.287 -1.222 -0.380 RESID 23 (I): -4.675 -0.056 1.843 2.320 -1.472 -0.135 RESID 24 (C): -1.059 0.066 ----- -3.390 14.363 0.521 RESID 25 (P): ----- -0.061 ----- ----- ----- ----- RESID 26 (P): ----- 0.212 -0.496 -0.507 -0.018 ----- RESID 27 (M): -2.368 0.368 -0.317 -2.208 0.059 -0.051 RESID 28 (V): -1.675 0.321 1.088 -0.508 2.655 0.509 RESID 29 (I): 2.376 -0.039 2.016 1.062 -1.085 0.098 RESID 30 (G): 0.468 ----- 2.173 3.004 ----- 0.239 RESID 31 (D): 3.028 -0.196 -0.098 0.060 -0.926 0.553 RESID 32 (R): -1.556 0.233 1.206 -0.493 1.947 1.729 RESID 33 (S): -3.109 -0.047 -1.113 0.550 -0.450 -0.388 RESID 34 (Y): 0.245 -0.188 -1.116 0.307 0.279 0.196 RESID 35 (D): -2.586 -0.270 1.233 -0.246 -0.784 -0.194 RESID 36 (I): 0.552 0.046 0.351 -1.389 -1.228 -0.193 RESID 37 (A): -0.054 -0.204 0.616 0.318 -0.275 0.238 RESID 38 (M): -2.794 0.268 0.829 -2.836 -3.000 0.118 RESID 39 (E): 0.285 0.062 1.665 0.566 -0.254 -0.389 RESID 40 (I): 0.698 -0.222 0.273 0.334 -1.371 -0.192 RESID 41 (V): 0.552 -0.098 1.592 0.652 -0.176 0.594 RESID 42 (N): 1.672 0.186 0.434 -0.878 -0.633 -0.065 RESID 43 (G): 3.905 ----- -0.339 0.248 ----- 0.003 RESID 44 (V): 1.023 -0.173 -0.678 0.410 -0.200 1.182 RESID 45 (D): -1.174 -0.215 -1.941 0.171 1.872 -0.966 RESID 46 (R): -4.207 -0.099 0.822 0.314 -0.054 -0.571 RESID 47 (V): -1.093 0.153 0.932 -0.380 -0.134 0.567 RESID 48 (I): 2.073 0.049 0.072 1.021 -0.782 0.300 RESID 49 (K): -3.570 -0.116 -0.308 1.026 0.377 -0.524 RESID 50 (A): -3.924 -0.081 0.679 -0.462 0.207 -0.363 RESID 51 (S): -1.619 -0.115 -1.213 -0.224 0.313 -0.480 RESID 52 (F): -1.914 0.180 -0.258 -0.221 0.760 0.000 RESID 53 (N): -2.922 0.218 1.198 1.179 -0.357 -0.683 RESID 54 (A): -2.431 -0.191 0.300 1.388 1.822 0.655 RESID 55 (S): -2.958 0.148 -1.126 -0.126 1.155 -0.031 RESID 56 (V): -4.758 0.527 -2.013 -1.389 2.345 -0.079 RESID 57 (E): -3.936 -0.123 -0.903 -0.251 2.149 -0.665 RESID 58 (E): 0.179 0.324 -0.039 0.210 0.216 -0.074 RESID 59 (L): 1.299 -0.055 -0.111 0.507 -0.014 -0.710 RESID 60 (E): 0.859 -0.113 1.316 2.219 -0.875 -0.180 RESID 61 (G): 5.544 ----- 0.999 0.182 ----- 0.136 RESID 62 (E): 2.579 0.209 -0.431 -0.511 0.356 0.509 RESID 63 (D): 0.260 -0.109 1.374 0.729 -0.049 -0.107 RESID 64 (C): -2.819 -0.031 -0.320 -1.056 14.693 -0.181 RESID 65 (D): 0.366 -0.034 0.711 0.502 -1.413 0.222 RESID 66 (V): 3.519 -0.086 0.296 0.557 -0.953 0.372 RESID 67 (L): 0.206 -0.056 0.638 -0.096 -0.325 0.195 RESID 68 (Y): -0.078 0.526 0.300 -1.462 -2.833 0.291 RESID 69 (R): 0.380 -0.397 -1.315 0.431 1.696 0.198 RESID 70 (K): -2.946 -0.497 0.991 0.133 -0.137 -0.393 RESID 71 (Y): 3.396 -0.171 -0.166 0.910 -0.598 0.345 RESID 72 (T): -1.349 -0.081 0.320 0.765 0.372 -0.262 RESID 73 (L): -2.975 0.016 0.427 -0.174 0.878 -0.377 RESID 74 (E): -3.046 0.331 0.516 0.250 1.205 -0.700 RESID 75 (K): -2.198 0.082 -1.073 1.486 3.058 -0.097 RESID 76 (E): 3.568 -0.110 0.103 0.192 -0.189 0.310 RESID 77 (G): 3.741 ----- 0.282 0.816 ----- 0.835 RESID 78 (K): -2.149 0.136 -0.186 -0.124 0.767 -0.021 RESID 79 (K): -3.004 0.059 -0.116 1.034 0.876 0.269 RESID 80 (G): -2.032 ----- -1.388 -0.291 ----- -0.593 RESID 81 (I): 0.563 0.239 1.145 -0.198 1.353 -0.093 RESID 82 (V): -3.675 -0.030 -0.449 0.486 1.286 -0.211 RESID 83 (H): 2.322 0.141 0.842 0.638 1.654 -0.464 RESID 84 (V): -1.404 0.752 0.306 0.454 1.802 0.596 RESID 85 (K): -1.425 0.140 -0.344 0.711 0.829 0.611 RESID 86 (L): -0.267 0.467 -1.433 0.153 1.751 -0.686 RESID 87 (R): 4.945 0.354 0.267 1.864 1.824 0.222 RESID 88 (K): -0.587 -0.290 -0.736 1.266 2.278 -0.005 RESID 89 (I): -8.883 0.195 1.672 -0.504 -1.149 -0.812 RESID 90 (T): -5.926 0.119 ----- -1.068 1.726 -0.672 RESID 91 (E): ----- -0.202 0.567 1.054 -0.134 ----- RESID 92 (N): -2.105 -0.004 -0.179 1.246 0.617 -0.238 RESID 93 (C): -1.297 0.146 ----- -3.862 13.943 -0.036 RESID 94 (P): ----- -0.089 ----- ----- ----- ----- RESID 95 (P): ----- -0.017 1.500 0.489 -0.876 ----- RESID 96 (V): 4.167 -0.265 0.430 0.552 -0.088 0.912 RESID 97 (D): 4.350 -0.151 0.491 0.988 -1.127 -0.047 RESID 98 (G): -0.845 ----- -0.382 0.606 ----- -0.317 RESID 99 (N): -0.692 0.604 -0.532 -0.362 0.338 0.009 RESID 100 (R): -3.013 0.633 1.303 -0.495 2.031 0.049 RESID 101 (C): -5.240 0.241 ----- -2.491 ----- 0.285 RESID 102 (S): ----- 0.089 1.193 -1.031 1.581 ----- RESID 103 (V): -1.165 -0.402 -0.169 1.574 ----- 0.158 RESID 104 (L): 2.998 -0.148 1.893 -0.030 -0.655 -1.036 RESID 105 (E): 2.753 -0.243 -0.696 0.800 -2.278 0.079 RESID 106 (F): -3.329 0.050 -0.481 0.378 0.164 -0.349 RESID 107 (E): -1.206 0.157 -0.833 -0.023 0.030 0.933 RESID 108 (R): -1.296 -0.101 -0.121 -0.213 1.197 -0.171 RESID 109 (D): -1.982 0.107 -0.635 -0.864 1.027 0.680 RESID 110 (I): -1.664 0.375 -0.233 -2.820 -0.475 -0.161 RESID 111 (E): 1.128 0.158 -1.221 -0.166 0.043 0.003 RESID 112 (C): -1.870 -0.053 -0.489 -2.908 15.976 -0.411 RESID 113 (I): -2.564 0.107 -1.067 -1.863 -0.604 -0.298 RESID 114 (V): -0.230 -0.055 0.299 0.672 0.403 -0.588 RESID 115 (K): -0.235 0.089 0.376 -0.051 -0.192 -0.224 RESID 116 (A): -1.983 -0.017 2.245 0.595 0.261 -0.226 RESID 117 (I): 0.326 -0.151 -0.067 0.552 0.271 0.011 RESID 118 (E): 0.131 -0.155 0.193 0.720 0.549 0.155 RESID 119 (E): -0.803 -0.098 -0.158 0.394 0.377 0.773 RESID 120 (C): -2.614 0.067 -0.267 -3.780 13.191 -0.384 RESID 121 (L): -0.778 -0.262 0.316 0.458 -0.544 -0.321 RESID 122 (A): -0.668 -0.022 -0.558 -0.219 0.045 0.353 RESID 123 (K): -0.009 0.103 -0.180 1.265 0.128 -0.224 RESID 124 (G): -1.127 ----- 1.334 1.100 ----- 0.441 RESID 125 (E): 0.106 0.851 0.733 0.698 1.377 -0.023 RESID 126 (L): -1.777 0.492 2.450 0.524 1.264 -0.327 RESID 127 (N): -1.571 -0.106 1.852 1.924 -2.118 0.292 RESID 128 (S): -0.976 0.130 1.504 -1.077 0.749 -0.539 RESID 129 (K): 0.004 -0.346 1.616 0.797 -2.178 -0.248 RESID 130 (L): 1.337 -0.225 2.347 1.899 -0.148 -0.337 RESID 131 (E): 4.310 -0.704 2.235 1.257 -1.301 0.045 RESID 132 (G): 1.310 ----- 0.948 0.536 ----- 0.078 RESID 133 (K): 0.319 -0.021 ----- 0.772 -1.334 -0.521 RESID 134 (P): ----- -0.317 0.647 0.223 0.272 ----- RESID 135 (I): -3.938 -0.112 ----- 1.337 -0.806 0.135 RESID 136 (P): ----- -0.328 0.821 1.019 -1.097 ----- RESID 137 (N): ----- 0.034 ----- -0.368 -0.886 0.201 RESID 138 (P): ----- -0.071 1.208 0.196 0.213 ----- RESID 139 (L): 3.230 0.235 2.023 0.827 -1.177 0.472 RESID 140 (L): -2.472 -0.166 1.277 0.360 0.054 -0.527 RESID 141 (G): -7.253 ----- 0.668 0.686 ----- -0.441 RESID 142 (L): -4.669 -0.297 1.582 1.287 -0.120 0.242 RESID 143 (D): -3.876 -0.093 1.342 1.004 -0.933 -0.034 RESID 144 (S): 0.604 -0.214 1.198 1.409 -0.022 -0.181 RESID 145 (T): -6.592 0.047 1.453 0.746 0.593 -0.359 RESID 146 (R): -4.794 -0.255 0.423 0.850 -1.074 0.032 RESID 147 (T): -7.925 -0.008 0.764 -0.433 1.863 -0.625 DATA CS_STAT_INFO N RMS: 2.890 ppm Count: 135 Average Difference: 0.954 +/- 2.738 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 155 Average Difference: -0.018 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 1.099 ppm Count: 136 Average Difference: -0.364 +/- 1.041 ppm DATA CS_STAT_INFO CA RMS: 1.143 ppm Count: 144 Average Difference: -0.164 +/- 1.136 ppm DATA CS_STAT_INFO CB RMS: 3.053 ppm Count: 133 Average Difference: -0.673 +/- 2.989 ppm DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 136 Average Difference: 0.013 +/- 0.438 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (K): N 124.740 124.740 120.546 4.194 RESID 2 (K): HA 4.810 4.810 4.928 -0.118 RESID 2 (K): C 173.640 173.640 174.667 -1.027 RESID 2 (K): CA 53.960 53.960 55.880 -1.921 RESID 2 (K): CB 34.850 34.850 34.994 -0.144 RESID 2 (K): H 8.620 8.620 8.404 0.216 RESID 3 (Y): N 114.840 114.840 123.252 -8.412 RESID 3 (Y): HA 5.252 5.252 4.988 0.264 RESID 3 (Y): C 174.920 174.920 174.343 0.577 RESID 3 (Y): CA 57.360 57.360 56.899 0.461 RESID 3 (Y): CB 43.170 43.170 42.609 0.561 RESID 3 (Y): H 8.927 8.927 9.508 -0.581 RESID 4 (D): N 119.790 119.790 121.000 -1.210 RESID 4 (D): HA 5.479 5.479 4.977 0.502 RESID 4 (D): C 175.780 175.780 174.512 1.268 RESID 4 (D): CA 52.900 52.900 53.205 -0.305 RESID 4 (D): CB 43.970 43.970 43.744 0.226 RESID 4 (D): H 9.170 9.170 9.189 -0.019 RESID 5 (V): N 122.030 122.030 127.620 -5.590 RESID 5 (V): HA 4.722 4.722 4.872 -0.150 RESID 5 (V): C 174.520 174.520 173.250 1.270 RESID 5 (V): CA 62.100 62.100 60.590 1.510 RESID 5 (V): CB 31.720 31.720 34.037 -2.317 RESID 5 (V): H 8.733 8.733 8.660 0.073 RESID 6 (V): N 128.380 128.380 130.393 -2.013 RESID 6 (V): HA 4.646 4.646 5.010 -0.364 RESID 6 (V): C 174.330 174.330 173.395 0.935 RESID 6 (V): CA 61.750 61.750 59.948 1.802 RESID 6 (V): CB 34.060 34.060 34.433 -0.373 RESID 6 (V): H 9.338 9.338 8.896 0.442 RESID 7 (I): N 127.540 127.540 130.464 -2.924 RESID 7 (I): HA 5.160 5.160 5.294 -0.134 RESID 7 (I): C 175.260 175.260 173.667 1.593 RESID 7 (I): CA 60.210 60.210 58.301 1.909 RESID 7 (I): CB 40.100 40.100 41.190 -1.090 RESID 7 (I): H 9.295 9.295 9.046 0.249 RESID 8 (I): N 126.500 126.500 124.910 1.590 RESID 8 (I): HA 4.762 4.762 4.904 -0.142 RESID 8 (I): CA 58.790 58.790 57.721 1.069 RESID 8 (I): CB 41.100 41.100 39.004 2.096 RESID 8 (I): H 9.573 9.573 9.141 0.432 RESID 9 (P): HA 5.325 5.325 5.301 0.024 RESID 9 (P): C 174.390 174.390 175.965 -1.575 RESID 9 (P): CA 61.070 61.070 61.688 -0.618 RESID 9 (P): CB 31.600 31.600 32.903 -1.303 RESID 10 (E): N 120.480 120.480 120.221 0.259 RESID 10 (E): HA 4.773 4.773 4.837 -0.064 RESID 10 (E): C 174.950 174.950 175.061 -0.111 RESID 10 (E): CA 55.600 55.600 55.083 0.517 RESID 10 (E): CB 33.980 33.980 33.830 0.150 RESID 10 (E): H 9.218 9.218 9.384 -0.166 RESID 11 (S): N 117.470 117.470 116.843 0.627 RESID 11 (S): HA 4.686 4.686 4.744 -0.058 RESID 11 (S): C 174.460 174.460 174.632 -0.172 RESID 11 (S): CA 57.490 57.490 56.866 0.624 RESID 11 (S): CB 64.820 64.820 64.946 -0.126 RESID 11 (S): H 8.595 8.595 8.901 -0.306 RESID 12 (F): N 122.760 122.760 119.780 2.980 RESID 12 (F): HA 4.671 4.671 4.643 0.028 RESID 12 (F): C 175.440 175.440 174.249 1.191 RESID 12 (F): CA 58.580 58.580 55.986 2.594 RESID 12 (F): CB 39.940 39.940 37.607 2.333 RESID 12 (F): H 8.298 8.298 7.830 0.468 RESID 13 (H): N 120.600 120.600 124.436 -3.836 RESID 13 (H): HA 4.615 4.615 4.814 -0.199 RESID 13 (H): C 174.530 174.530 174.460 0.070 RESID 13 (H): CA 55.610 55.610 55.264 0.346 RESID 13 (H): CB 31.000 31.000 31.812 -0.812 RESID 13 (H): H 8.243 8.243 8.150 0.093 RESID 14 (R): N 122.290 122.290 126.807 -4.517 RESID 14 (R): HA 4.219 4.219 4.361 -0.142 RESID 14 (R): C 176.070 176.070 175.256 0.814 RESID 14 (R): CA 56.580 56.580 56.033 0.547 RESID 14 (R): CB 30.790 30.790 30.247 0.543 RESID 14 (R): H 8.320 8.320 8.743 -0.423 RESID 15 (F): N 120.220 120.220 129.173 -8.953 RESID 15 (F): HA 4.696 4.696 4.719 -0.023 RESID 15 (F): C 175.550 175.550 174.955 0.595 RESID 15 (F): CA 57.630 57.630 59.283 -1.653 RESID 15 (F): CB 39.920 39.920 38.981 0.939 RESID 15 (F): H 8.409 8.409 8.850 -0.441 RESID 16 (D): N 121.370 121.370 127.888 -6.518 RESID 16 (D): HA 4.551 4.551 4.447 0.104 RESID 16 (D): C 176.590 176.590 175.902 0.688 RESID 16 (D): CA 54.180 54.180 55.503 -1.323 RESID 16 (D): CB 41.410 41.410 42.331 -0.921 RESID 16 (D): H 8.397 8.397 8.297 0.100 RESID 17 (K): N 119.880 119.880 117.560 2.320 RESID 17 (K): HA 4.167 4.167 4.005 0.162 RESID 17 (K): C 176.550 176.550 177.105 -0.555 RESID 17 (K): CA 57.110 57.110 57.636 -0.526 RESID 17 (K): CB 32.420 32.420 33.284 -0.864 RESID 17 (K): H 8.188 8.188 8.180 0.008 RESID 18 (H): N 118.390 118.390 116.198 2.192 RESID 18 (H): HA 4.650 4.650 4.730 -0.080 RESID 18 (H): C 175.020 175.020 174.107 0.913 RESID 18 (H): CA 56.260 56.260 56.043 0.217 RESID 18 (H): CB 30.010 30.010 31.827 -1.817 RESID 18 (H): H 8.339 8.339 8.436 -0.097 RESID 19 (N): N 118.700 118.700 117.554 1.146 RESID 19 (N): HA 4.672 4.672 4.773 -0.101 RESID 19 (N): C 175.170 175.170 174.059 1.111 RESID 19 (N): CA 53.800 53.800 53.096 0.704 RESID 19 (N): CB 38.730 38.730 40.517 -1.787 RESID 19 (N): H 8.287 8.287 8.019 0.268 RESID 20 (M): N 120.140 120.140 115.226 4.914 RESID 20 (M): HA 4.475 4.475 3.958 0.517 RESID 20 (M): C 176.470 176.470 173.795 2.675 RESID 20 (M): CA 55.640 55.640 56.314 -0.674 RESID 20 (M): CB 33.500 33.500 30.323 3.177 RESID 20 (M): H 8.495 8.495 9.000 -0.505 RESID 21 (E): N 120.920 120.920 117.712 3.208 RESID 21 (E): HA 4.201 4.201 4.941 -0.740 RESID 21 (E): C 176.380 176.380 174.127 2.253 RESID 21 (E): CA 57.330 57.330 55.861 1.469 RESID 21 (E): CB 30.080 30.080 32.608 -2.528 RESID 21 (E): H 8.450 8.450 8.367 0.083 RESID 22 (H): N 119.650 119.650 126.681 -7.031 RESID 22 (H): HA 4.687 4.687 5.308 -0.621 RESID 22 (H): C 174.470 174.470 173.441 1.029 RESID 22 (H): CA 55.980 55.980 54.849 1.131 RESID 22 (H): CB 30.530 30.530 30.953 -0.423 RESID 22 (H): H 8.334 8.334 8.940 -0.606 RESID 23 (I): N 121.910 121.910 126.424 -4.514 RESID 23 (I): HA 4.151 4.151 4.331 -0.180 RESID 23 (I): C 175.870 175.870 174.967 0.903 RESID 23 (I): CA 61.170 61.170 58.530 2.640 RESID 23 (I): CB 38.850 38.850 39.663 -0.813 RESID 23 (I): H 7.782 7.782 8.558 -0.776 RESID 24 (C): N 124.920 124.920 126.863 -1.943 RESID 24 (C): HA 4.794 4.794 4.700 0.094 RESID 24 (C): CA 53.130 53.130 56.349 -3.219 RESID 24 (C): CB 42.470 42.470 28.345 14.125 RESID 24 (C): H 8.697 8.697 8.225 0.472 RESID 25 (P): HA 4.730 4.730 4.370 0.360 RESID 26 (P): HA 4.754 4.754 4.435 0.319 RESID 26 (P): C 175.820 175.820 176.429 -0.609 RESID 26 (P): CA 62.580 62.580 63.213 -0.633 RESID 26 (P): CB 32.590 32.590 31.960 0.630 RESID 27 (M): N 120.580 120.580 121.341 -0.761 RESID 27 (M): HA 5.180 5.180 5.381 -0.201 RESID 27 (M): C 174.810 174.810 174.455 0.355 RESID 27 (M): CA 53.270 53.270 54.623 -1.353 RESID 27 (M): CB 34.580 34.580 36.173 -1.593 RESID 27 (M): H 9.055 9.055 8.877 0.178 RESID 28 (V): N 122.030 122.030 121.403 0.627 RESID 28 (V): HA 5.093 5.093 5.180 -0.087 RESID 28 (V): C 175.710 175.710 174.636 1.074 RESID 28 (V): CA 60.650 60.650 60.920 -0.270 RESID 28 (V): CB 35.470 35.470 34.832 0.638 RESID 28 (V): H 8.575 8.575 8.984 -0.409 RESID 29 (I): N 129.440 129.440 126.526 2.914 RESID 29 (I): HA 4.366 4.366 4.451 -0.085 RESID 29 (I): C 176.490 176.490 174.369 2.121 RESID 29 (I): CA 61.260 61.260 59.606 1.654 RESID 29 (I): CB 37.960 37.960 38.900 -0.940 RESID 29 (I): H 9.200 9.200 9.008 0.192 RESID 30 (G): N 112.580 112.580 114.648 -2.068 RESID 30 (G): C 175.350 175.350 173.093 2.257 RESID 30 (G): CA 46.110 46.110 44.692 1.418 RESID 30 (G): H 8.525 8.525 8.730 -0.205 RESID 31 (D): N 121.320 121.320 121.193 0.127 RESID 31 (D): HA 4.103 4.103 4.675 -0.572 RESID 31 (D): C 175.530 175.530 175.154 0.376 RESID 31 (D): CA 55.530 55.530 53.819 1.711 RESID 31 (D): CB 39.620 39.620 41.439 -1.819 RESID 31 (D): H 9.133 9.133 7.969 1.164 RESID 32 (R): N 117.600 117.600 120.792 -3.192 RESID 32 (R): HA 5.031 5.031 4.919 0.112 RESID 32 (R): C 177.060 177.060 175.676 1.384 RESID 32 (R): CA 52.790 52.790 53.971 -1.181 RESID 32 (R): CB 34.650 34.650 32.689 1.961 RESID 32 (R): H 9.529 9.529 7.901 1.628 RESID 33 (S): N 116.150 116.150 118.648 -2.498 RESID 33 (S): HA 4.819 4.819 5.079 -0.260 RESID 33 (S): C 174.290 174.290 175.674 -1.384 RESID 33 (S): CA 58.130 58.130 57.096 1.034 RESID 33 (S): CB 64.530 64.530 64.740 -0.210 RESID 33 (S): H 8.400 8.400 8.774 -0.374 RESID 34 (Y): N 122.110 122.110 122.937 -0.827 RESID 34 (Y): HA 3.385 3.385 3.506 -0.121 RESID 34 (Y): C 176.280 176.280 176.828 -0.548 RESID 34 (Y): CA 63.060 63.060 62.990 0.070 RESID 34 (Y): CB 38.350 38.350 38.169 0.181 RESID 34 (Y): H 9.456 9.456 9.150 0.306 RESID 35 (D): N 114.640 114.640 119.382 -4.742 RESID 35 (D): HA 4.066 4.066 4.160 -0.094 RESID 35 (D): C 179.460 179.460 178.407 1.053 RESID 35 (D): CA 57.380 57.380 58.380 -1.000 RESID 35 (D): CB 39.840 39.840 40.320 -0.480 RESID 35 (D): H 8.611 8.611 8.424 0.187 RESID 36 (I): N 120.860 120.860 120.003 0.857 RESID 36 (I): HA 3.848 3.848 3.689 0.159 RESID 36 (I): C 178.000 178.000 177.644 0.356 RESID 36 (I): CA 62.660 62.660 64.535 -1.875 RESID 36 (I): CB 36.700 36.700 37.816 -1.116 RESID 36 (I): H 7.298 7.298 7.240 0.058 RESID 37 (A): N 123.260 123.260 122.890 0.370 RESID 37 (A): HA 3.732 3.732 3.986 -0.254 RESID 37 (A): C 179.720 179.720 179.300 0.420 RESID 37 (A): CA 55.720 55.720 55.169 0.551 RESID 37 (A): CB 17.980 17.980 18.168 -0.188 RESID 37 (A): H 8.906 8.906 8.482 0.424 RESID 38 (M): N 114.900 114.900 118.928 -4.028 RESID 38 (M): HA 4.282 4.282 3.982 0.300 RESID 38 (M): C 178.940 178.940 177.881 1.059 RESID 38 (M): CA 55.940 55.940 57.372 -1.432 RESID 38 (M): CB 29.570 29.570 31.960 -2.390 RESID 38 (M): H 8.237 8.237 8.041 0.196 RESID 39 (E): N 120.020 120.020 119.948 0.072 RESID 39 (E): HA 4.101 4.101 3.926 0.175 RESID 39 (E): C 180.880 180.880 179.344 1.536 RESID 39 (E): CA 59.630 59.630 59.299 0.331 RESID 39 (E): CB 29.050 29.050 29.511 -0.461 RESID 39 (E): H 7.517 7.517 8.013 -0.496 RESID 40 (I): N 122.000 122.000 120.936 1.064 RESID 40 (I): HA 3.710 3.710 3.851 -0.141 RESID 40 (I): C 177.890 177.890 177.460 0.430 RESID 40 (I): CA 65.240 65.240 64.810 0.430 RESID 40 (I): CB 36.900 36.900 38.256 -1.356 RESID 40 (I): H 8.220 8.220 8.327 -0.107 RESID 41 (V): N 120.760 120.760 120.824 -0.064 RESID 41 (V): HA 3.386 3.386 3.610 -0.224 RESID 41 (V): C 179.090 179.090 178.260 0.830 RESID 41 (V): CA 67.860 67.860 66.693 1.167 RESID 41 (V): CB 31.330 31.330 30.821 0.509 RESID 41 (V): H 8.737 8.737 8.075 0.662 RESID 42 (N): N 119.950 119.950 118.386 1.564 RESID 42 (N): HA 4.607 4.607 4.600 0.007 RESID 42 (N): C 178.080 178.080 178.085 -0.005 RESID 42 (N): CA 55.880 55.880 55.815 0.065 RESID 42 (N): CB 37.490 37.490 38.006 -0.516 RESID 42 (N): H 8.542 8.542 8.767 -0.225 RESID 43 (G): N 112.070 112.070 109.541 2.529 RESID 43 (G): C 176.070 176.070 176.084 -0.014 RESID 43 (G): CA 47.590 47.590 46.990 0.600 RESID 43 (G): H 8.387 8.387 8.235 0.152 RESID 44 (V): N 122.900 122.900 122.356 0.544 RESID 44 (V): HA 3.527 3.527 3.514 0.013 RESID 44 (V): C 176.700 176.700 177.012 -0.312 RESID 44 (V): CA 66.840 66.840 66.598 0.242 RESID 44 (V): CB 31.250 31.250 31.495 -0.245 RESID 44 (V): H 9.078 9.078 8.232 0.846 RESID 45 (D): N 119.070 119.070 119.636 -0.566 RESID 45 (D): HA 4.192 4.192 4.226 -0.034 RESID 45 (D): C 176.540 176.540 178.259 -1.719 RESID 45 (D): CA 58.490 58.490 58.238 0.252 RESID 45 (D): CB 42.940 42.940 40.900 2.041 RESID 45 (D): H 7.745 7.745 8.403 -0.658 RESID 46 (R): N 115.750 115.750 119.512 -3.762 RESID 46 (R): HA 3.994 3.994 4.184 -0.190 RESID 46 (R): C 179.760 179.760 179.034 0.726 RESID 46 (R): CA 59.630 59.630 59.090 0.540 RESID 46 (R): CB 30.190 30.190 30.396 -0.206 RESID 46 (R): H 7.557 7.557 7.681 -0.124 RESID 47 (V): N 118.740 118.740 119.858 -1.118 RESID 47 (V): HA 3.912 3.912 3.843 0.069 RESID 47 (V): C 179.150 179.150 178.113 1.037 RESID 47 (V): CA 66.040 66.040 66.092 -0.052 RESID 47 (V): CB 31.770 31.770 31.303 0.467 RESID 47 (V): H 8.187 8.187 7.703 0.484 RESID 48 (I): N 122.340 122.340 121.049 1.291 RESID 48 (I): HA 3.697 3.697 3.785 -0.088 RESID 48 (I): C 178.130 178.130 178.002 0.128 RESID 48 (I): CA 66.640 66.640 65.907 0.733 RESID 48 (I): CB 36.630 36.630 37.339 -0.709 RESID 48 (I): H 8.786 8.786 8.532 0.254 RESID 49 (K): N 116.860 116.860 119.469 -2.609 RESID 49 (K): HA 4.059 4.059 4.166 -0.107 RESID 49 (K): C 178.120 178.120 178.475 -0.355 RESID 49 (K): CA 60.270 60.270 59.435 0.834 RESID 49 (K): CB 33.100 33.100 32.367 0.733 RESID 49 (K): H 7.785 7.785 8.115 -0.330 RESID 50 (A): N 117.520 117.520 120.320 -2.800 RESID 50 (A): HA 4.356 4.356 4.319 0.037 RESID 50 (A): C 179.940 179.940 178.439 1.501 RESID 50 (A): CA 53.960 53.960 54.021 -0.061 RESID 50 (A): CB 19.360 19.360 19.167 0.193 RESID 50 (A): H 7.740 7.740 7.862 -0.122 RESID 51 (S): N 111.860 111.860 113.409 -1.549 RESID 51 (S): HA 4.287 4.287 4.456 -0.169 RESID 51 (S): C 172.840 172.840 173.966 -1.126 RESID 51 (S): CA 60.610 60.610 60.448 0.162 RESID 51 (S): CB 64.500 64.500 64.726 -0.226 RESID 51 (S): H 7.957 7.957 8.017 -0.060 RESID 52 (F): N 116.210 116.210 117.293 -1.083 RESID 52 (F): HA 4.777 4.777 4.609 0.168 RESID 52 (F): C 174.210 174.210 174.175 0.035 RESID 52 (F): CA 56.290 56.290 57.369 -1.079 RESID 52 (F): CB 42.580 42.580 41.317 1.263 RESID 52 (F): H 7.901 7.901 7.931 -0.030 RESID 53 (N): N 117.890 117.890 120.807 -2.917 RESID 53 (N): HA 4.902 4.902 4.928 -0.026 RESID 53 (N): C 175.120 175.120 173.656 1.464 RESID 53 (N): CA 53.950 53.950 51.817 2.133 RESID 53 (N): CB 37.550 37.550 39.247 -1.697 RESID 53 (N): H 8.205 8.205 8.744 -0.539 RESID 54 (A): N 125.300 125.300 127.764 -2.464 RESID 54 (A): HA 5.441 5.441 5.125 0.316 RESID 54 (A): C 176.800 176.800 176.737 0.063 RESID 54 (A): CA 51.560 51.560 50.541 1.018 RESID 54 (A): CB 24.080 24.080 21.846 2.234 RESID 54 (A): H 8.246 8.246 8.405 -0.159 RESID 55 (S): N 115.850 115.850 118.178 -2.328 RESID 55 (S): HA 4.789 4.789 4.848 -0.059 RESID 55 (S): C 172.830 172.830 172.822 0.008 RESID 55 (S): CA 57.200 57.200 57.481 -0.281 RESID 55 (S): CB 65.460 65.460 64.758 0.702 RESID 55 (S): H 8.606 8.606 8.924 -0.318 RESID 56 (V): N 121.700 121.700 126.611 -4.911 RESID 56 (V): HA 4.794 4.794 4.560 0.234 RESID 56 (V): C 173.160 173.160 175.252 -2.092 RESID 56 (V): CA 60.010 60.010 60.110 -0.100 RESID 56 (V): CB 35.570 35.570 33.551 2.019 RESID 56 (V): H 8.648 8.648 8.693 -0.045 RESID 57 (E): N 126.130 126.130 128.827 -2.697 RESID 57 (E): HA 4.512 4.512 4.655 -0.143 RESID 57 (E): C 174.090 174.090 174.223 -0.133 RESID 57 (E): CA 54.550 54.550 54.672 -0.122 RESID 57 (E): CB 33.910 33.910 32.938 0.972 RESID 57 (E): H 8.122 8.122 8.952 -0.830 RESID 58 (E): N 124.740 124.740 124.463 0.277 RESID 58 (E): HA 4.687 4.687 4.539 0.148 RESID 58 (E): C 175.410 175.410 175.338 0.072 RESID 58 (E): CA 55.990 55.990 55.319 0.671 RESID 58 (E): CB 30.330 30.330 30.467 -0.137 RESID 58 (E): H 8.610 8.610 8.570 0.040 RESID 59 (L): N 126.780 126.780 125.186 1.594 RESID 59 (L): HA 4.711 4.711 4.748 -0.037 RESID 59 (L): C 175.970 175.970 176.334 -0.364 RESID 59 (L): CA 53.780 53.780 53.231 0.549 RESID 59 (L): CB 45.320 45.320 45.301 0.019 RESID 59 (L): H 8.259 8.259 8.919 -0.660 RESID 60 (E): N 119.810 119.810 118.389 1.421 RESID 60 (E): HA 4.348 4.348 4.600 -0.252 RESID 60 (E): C 177.560 177.560 176.346 1.214 RESID 60 (E): CA 57.340 57.340 55.078 2.262 RESID 60 (E): CB 30.260 30.260 31.467 -1.207 RESID 60 (E): H 8.258 8.258 8.325 -0.067 RESID 61 (G): N 117.720 117.720 108.138 9.582 RESID 61 (G): C 174.320 174.320 174.069 0.251 RESID 61 (G): CA 44.570 44.570 44.014 0.556 RESID 61 (G): H 8.726 8.726 8.347 0.379 RESID 62 (E): N 121.700 121.700 119.035 2.665 RESID 62 (E): HA 4.531 4.531 4.296 0.235 RESID 62 (E): C 177.690 177.690 178.377 -0.687 RESID 62 (E): CA 55.550 55.550 56.081 -0.532 RESID 62 (E): CB 31.300 31.300 30.156 1.144 RESID 62 (E): H 9.337 9.337 8.308 1.029 RESID 63 (D): N 120.760 120.760 116.909 3.851 RESID 63 (D): HA 4.330 4.330 4.357 -0.027 RESID 63 (D): C 178.080 178.080 176.036 2.044 RESID 63 (D): CA 57.930 57.930 56.953 0.977 RESID 63 (D): CB 40.770 40.770 40.193 0.577 RESID 63 (D): H 8.632 8.632 8.915 -0.283 RESID 64 (C): N 113.520 113.520 119.316 -5.796 RESID 64 (C): HA 4.432 4.432 4.575 -0.143 RESID 64 (C): C 173.700 173.700 173.721 -0.021 RESID 64 (C): CA 57.170 57.170 57.703 -0.533 RESID 64 (C): CB 41.210 41.210 26.921 14.289 RESID 64 (C): H 7.962 7.962 8.246 -0.284 RESID 65 (D): N 120.200 120.200 120.646 -0.446 RESID 65 (D): HA 5.190 5.190 5.324 -0.134 RESID 65 (D): C 176.540 176.540 175.886 0.654 RESID 65 (D): CA 54.310 54.310 53.846 0.464 RESID 65 (D): CB 41.150 41.150 42.903 -1.753 RESID 65 (D): H 7.936 7.936 7.909 0.027 RESID 66 (V): N 122.070 122.070 119.241 2.829 RESID 66 (V): HA 4.267 4.267 4.283 -0.016 RESID 66 (V): C 176.000 176.000 175.710 0.290 RESID 66 (V): CA 63.190 63.190 62.655 0.535 RESID 66 (V): CB 32.430 32.430 33.741 -1.311 RESID 66 (V): H 9.431 9.431 9.023 0.408 RESID 67 (L): N 119.700 119.700 120.696 -0.996 RESID 67 (L): HA 4.639 4.639 4.741 -0.102 RESID 67 (L): C 174.400 174.400 173.807 0.593 RESID 67 (L): CA 55.100 55.100 55.104 -0.004 RESID 67 (L): CB 46.020 46.020 46.330 -0.310 RESID 67 (L): H 7.625 7.625 7.484 0.141 RESID 68 (Y): N 126.330 126.330 127.094 -0.764 RESID 68 (Y): HA 5.850 5.850 5.442 0.408 RESID 68 (Y): C 173.460 173.460 173.207 0.253 RESID 68 (Y): CA 54.660 54.660 56.204 -1.544 RESID 68 (Y): CB 38.140 38.140 40.569 -2.429 RESID 68 (Y): H 9.086 9.086 8.695 0.391 RESID 69 (R): N 127.440 127.440 129.056 -1.616 RESID 69 (R): HA 4.860 4.860 5.004 -0.144 RESID 69 (R): C 173.030 173.030 174.152 -1.122 RESID 69 (R): CA 54.430 54.430 54.465 -0.035 RESID 69 (R): CB 35.030 35.030 33.547 1.483 RESID 69 (R): H 9.569 9.569 9.282 0.287 RESID 70 (K): N 122.850 122.850 127.389 -4.539 RESID 70 (K): HA 5.005 5.005 5.291 -0.286 RESID 70 (K): C 175.830 175.830 174.619 1.211 RESID 70 (K): CA 54.690 54.690 54.645 0.045 RESID 70 (K): CB 36.040 36.040 35.987 0.053 RESID 70 (K): H 8.612 8.612 9.035 -0.423 RESID 71 (Y): N 129.420 129.420 124.202 5.218 RESID 71 (Y): HA 5.302 5.302 5.313 -0.011 RESID 71 (Y): C 175.710 175.710 175.447 0.263 RESID 71 (Y): CA 56.960 56.960 56.609 0.351 RESID 71 (Y): CB 40.330 40.330 42.179 -1.849 RESID 71 (Y): H 9.762 9.762 9.392 0.370 RESID 72 (T): N 119.820 119.820 122.400 -2.580 RESID 72 (T): HA 4.707 4.707 4.769 -0.062 RESID 72 (T): C 173.860 173.860 173.208 0.652 RESID 72 (T): CA 63.250 63.250 62.519 0.731 RESID 72 (T): CB 69.370 69.370 69.535 -0.165 RESID 72 (T): H 8.845 8.845 9.316 -0.471 RESID 73 (L): N 125.420 125.420 127.741 -2.321 RESID 73 (L): HA 5.129 5.129 5.507 -0.378 RESID 73 (L): C 175.760 175.760 175.582 0.178 RESID 73 (L): CA 54.080 54.080 52.980 1.100 RESID 73 (L): CB 45.350 45.350 44.134 1.216 RESID 73 (L): H 8.929 8.929 9.354 -0.425 RESID 74 (E): N 120.090 120.090 120.036 0.054 RESID 74 (E): HA 5.214 5.214 5.712 -0.498 RESID 74 (E): C 175.400 175.400 174.882 0.518 RESID 74 (E): CA 55.740 55.740 55.067 0.673 RESID 74 (E): CB 33.040 33.040 35.287 -2.247 RESID 74 (E): H 8.311 8.311 8.983 -0.672 RESID 75 (K): N 124.230 124.230 120.031 4.199 RESID 75 (K): HA 4.473 4.473 4.852 -0.379 RESID 75 (K): C 175.380 175.380 175.028 0.352 RESID 75 (K): CA 57.060 57.060 53.914 3.146 RESID 75 (K): CB 35.740 35.740 37.088 -1.348 RESID 75 (K): H 8.691 8.691 9.186 -0.495 RESID 76 (E): N 127.760 127.760 124.891 2.869 RESID 76 (E): HA 3.903 3.903 4.056 -0.153 RESID 76 (E): C 176.190 176.190 176.798 -0.608 RESID 76 (E): CA 57.450 57.450 58.303 -0.853 RESID 76 (E): CB 27.830 27.830 27.841 -0.011 RESID 76 (E): H 9.556 9.556 9.074 0.482 RESID 77 (G): N 106.560 106.560 113.774 -7.214 RESID 77 (G): C 174.320 174.320 173.329 0.991 RESID 77 (G): CA 45.640 45.640 44.829 0.811 RESID 77 (G): H 8.928 8.928 8.589 0.339 RESID 78 (K): N 121.600 121.600 121.422 0.178 RESID 78 (K): HA 4.585 4.585 4.709 -0.124 RESID 78 (K): C 175.240 175.240 174.411 0.829 RESID 78 (K): CA 55.380 55.380 55.227 0.152 RESID 78 (K): CB 33.490 33.490 34.579 -1.089 RESID 78 (K): H 8.015 8.015 8.198 -0.183 RESID 79 (K): N 120.990 120.990 122.892 -1.902 RESID 79 (K): HA 5.199 5.199 4.984 0.215 RESID 79 (K): C 176.150 176.150 174.852 1.298 RESID 79 (K): CA 55.070 55.070 54.160 0.910 RESID 79 (K): CB 35.080 35.080 35.766 -0.686 RESID 79 (K): H 8.438 8.438 8.165 0.273 RESID 80 (G): N 107.840 107.840 109.734 -1.894 RESID 80 (G): C 170.430 170.430 171.605 -1.175 RESID 80 (G): CA 45.260 45.260 45.257 0.003 RESID 80 (G): H 8.391 8.391 8.627 -0.236 RESID 81 (I): N 120.670 120.670 118.072 2.598 RESID 81 (I): HA 5.282 5.282 5.260 0.022 RESID 81 (I): C 175.210 175.210 174.236 0.974 RESID 81 (I): CA 58.640 58.640 59.751 -1.111 RESID 81 (I): CB 42.420 42.420 42.922 -0.502 RESID 81 (I): H 8.623 8.623 9.102 -0.479 RESID 82 (V): N 121.970 121.970 123.554 -1.584 RESID 82 (V): HA 4.714 4.714 4.953 -0.239 RESID 82 (V): C 174.230 174.230 174.705 -0.475 RESID 82 (V): CA 61.010 61.010 61.261 -0.251 RESID 82 (V): CB 35.260 35.260 34.855 0.404 RESID 82 (V): H 8.967 8.967 9.292 -0.325 RESID 83 (H): N 129.690 129.690 127.638 2.052 RESID 83 (H): HA 5.219 5.219 5.198 0.021 RESID 83 (H): C 174.960 174.960 174.079 0.881 RESID 83 (H): CA 55.440 55.440 54.334 1.105 RESID 83 (H): CB 32.240 32.240 31.685 0.555 RESID 83 (H): H 8.960 8.960 9.502 -0.542 RESID 84 (V): N 125.620 125.620 125.957 -0.337 RESID 84 (V): HA 5.126 5.126 4.248 0.878 RESID 84 (V): C 174.590 174.590 174.104 0.486 RESID 84 (V): CA 62.230 62.230 61.126 1.104 RESID 84 (V): CB 34.020 34.020 31.834 2.187 RESID 84 (V): H 9.834 9.834 9.252 0.582 RESID 85 (K): N 125.370 125.370 129.257 -3.887 RESID 85 (K): HA 5.464 5.464 4.891 0.573 RESID 85 (K): C 174.890 174.890 174.627 0.263 RESID 85 (K): CA 54.210 54.210 54.221 -0.012 RESID 85 (K): CB 36.430 36.430 35.267 1.163 RESID 85 (K): H 9.517 9.517 9.009 0.508 RESID 86 (L): N 123.830 123.830 128.385 -4.555 RESID 86 (L): HA 5.147 5.147 4.673 0.474 RESID 86 (L): C 174.760 174.760 175.500 -0.740 RESID 86 (L): CA 54.210 54.210 54.169 0.041 RESID 86 (L): CB 44.830 44.830 42.597 2.233 RESID 86 (L): H 8.400 8.400 9.190 -0.790 RESID 87 (R): N 128.610 128.610 124.005 4.605 RESID 87 (R): HA 5.473 5.473 5.068 0.405 RESID 87 (R): C 176.130 176.130 175.112 1.018 RESID 87 (R): CA 54.970 54.970 54.716 0.254 RESID 87 (R): CB 34.230 34.230 32.752 1.478 RESID 87 (R): H 9.647 9.647 9.130 0.517 RESID 88 (K): N 122.810 122.810 125.208 -2.398 RESID 88 (K): HA 4.138 4.138 3.947 0.191 RESID 88 (K): C 174.890 174.890 175.244 -0.354 RESID 88 (K): CA 56.330 56.330 54.965 1.365 RESID 88 (K): CB 34.310 34.310 32.905 1.405 RESID 88 (K): H 8.510 8.510 8.599 -0.089 RESID 89 (I): N 120.880 120.880 129.050 -8.170 RESID 89 (I): HA 4.631 4.631 4.116 0.515 RESID 89 (I): C 176.400 176.400 174.545 1.855 RESID 89 (I): CA 60.670 60.670 61.395 -0.725 RESID 89 (I): CB 36.720 36.720 37.826 -1.106 RESID 89 (I): H 7.470 7.470 7.980 -0.510 RESID 90 (T): N 116.610 116.610 122.811 -6.201 RESID 90 (T): HA 4.700 4.700 4.645 0.055 RESID 90 (T): CA 59.100 59.100 59.894 -0.794 RESID 90 (T): CB 72.600 72.600 70.937 1.663 RESID 90 (T): H 7.701 7.701 7.812 -0.111 RESID 91 (E): HA 4.030 4.030 4.318 -0.288 RESID 91 (E): C 177.100 177.100 175.955 1.145 RESID 91 (E): CA 59.640 59.640 57.628 2.012 RESID 91 (E): CB 29.050 29.050 28.690 0.360 RESID 92 (N): N 113.650 113.650 115.911 -2.261 RESID 92 (N): HA 4.700 4.700 4.769 -0.069 RESID 92 (N): C 174.100 174.100 174.297 -0.197 RESID 92 (N): CA 53.490 53.490 53.306 0.184 RESID 92 (N): CB 39.270 39.270 40.075 -0.805 RESID 92 (N): H 7.915 7.915 7.837 0.078 RESID 93 (C): N 120.190 120.190 121.191 -1.001 RESID 93 (C): HA 5.076 5.076 4.959 0.117 RESID 93 (C): CA 52.610 52.610 56.592 -3.982 RESID 93 (C): CB 42.090 42.090 30.189 11.900 RESID 93 (C): H 7.514 7.514 7.408 0.106 RESID 94 (P): HA 4.790 4.790 4.701 0.089 RESID 95 (P): HA 4.500 4.500 4.415 0.085 RESID 95 (P): C 177.770 177.770 176.157 1.613 RESID 95 (P): CA 62.740 62.740 62.609 0.131 RESID 95 (P): CB 32.100 32.100 32.248 -0.148 RESID 96 (V): N 123.600 123.600 120.377 3.223 RESID 96 (V): HA 3.947 3.947 4.193 -0.246 RESID 96 (V): C 175.780 175.780 175.721 0.059 RESID 96 (V): CA 62.100 62.100 61.027 1.073 RESID 96 (V): CB 32.580 32.580 32.458 0.122 RESID 96 (V): H 9.071 9.071 9.053 0.018 RESID 97 (D): N 125.400 125.400 121.602 3.798 RESID 97 (D): HA 4.670 4.670 4.675 -0.005 RESID 97 (D): C 175.410 175.410 175.148 0.262 RESID 97 (D): CA 54.010 54.010 53.272 0.738 RESID 97 (D): CB 41.580 41.580 42.103 -0.523 RESID 97 (D): H 8.313 8.313 8.289 0.024 RESID 98 (G): N 108.310 108.310 108.278 0.032 RESID 98 (G): C 173.140 173.140 172.829 0.311 RESID 98 (G): CA 45.270 45.270 45.079 0.191 RESID 98 (G): H 7.838 7.838 8.175 -0.337 RESID 99 (N): N 120.050 120.050 119.131 0.919 RESID 99 (N): HA 5.182 5.182 4.664 0.518 RESID 99 (N): C 174.700 174.700 175.076 -0.376 RESID 99 (N): CA 53.120 53.120 53.289 -0.169 RESID 99 (N): CB 39.360 39.360 40.182 -0.822 RESID 99 (N): H 8.685 8.685 8.443 0.242 RESID 100 (R): N 121.100 121.100 123.036 -1.936 RESID 100 (R): HA 4.909 4.909 4.503 0.406 RESID 100 (R): C 176.930 176.930 175.508 1.422 RESID 100 (R): CA 55.810 55.810 55.168 0.642 RESID 100 (R): CB 31.710 31.710 31.431 0.279 RESID 100 (R): H 8.502 8.502 8.300 0.202 RESID 101 (C): N 121.180 121.180 124.973 -3.793 RESID 101 (C): HA 4.706 4.706 4.448 0.258 RESID 101 (C): CA 55.270 55.270 58.489 -3.219 RESID 101 (C): H 8.607 8.607 8.793 -0.186 RESID 102 (S): HA 4.565 4.565 4.530 0.035 RESID 102 (S): C 174.220 174.220 173.557 0.663 RESID 102 (S): CA 57.900 57.900 58.146 -0.246 RESID 102 (S): CB 63.700 63.700 62.314 1.386 RESID 103 (V): N 122.910 122.910 125.217 -2.307 RESID 103 (V): HA 4.222 4.222 4.383 -0.161 RESID 103 (V): C 175.070 175.070 175.086 -0.016 RESID 103 (V): CA 62.440 62.440 61.530 0.910 RESID 103 (V): H 8.332 8.332 8.098 0.234 RESID 104 (L): N 125.940 125.940 126.181 -0.241 RESID 104 (L): HA 4.413 4.413 4.848 -0.435 RESID 104 (L): C 177.220 177.220 175.762 1.458 RESID 104 (L): CA 55.930 55.930 55.302 0.628 RESID 104 (L): CB 42.890 42.890 44.248 -1.358 RESID 104 (L): H 8.831 8.831 9.876 -1.045 RESID 105 (E): N 120.540 120.540 118.346 2.194 RESID 105 (E): HA 4.411 4.411 4.727 -0.316 RESID 105 (E): C 175.400 175.400 176.413 -1.013 RESID 105 (E): CA 55.890 55.890 54.998 0.892 RESID 105 (E): CB 30.460 30.460 31.753 -1.293 RESID 105 (E): H 8.070 8.070 7.831 0.239 RESID 106 (F): N 124.060 124.060 124.956 -0.896 RESID 106 (F): HA 4.061 4.061 4.104 -0.043 RESID 106 (F): C 175.880 175.880 177.073 -1.193 RESID 106 (F): CA 62.120 62.120 61.955 0.165 RESID 106 (F): CB 39.670 39.670 39.218 0.452 RESID 106 (F): H 8.666 8.666 9.070 -0.404 RESID 107 (E): N 117.290 117.290 119.030 -1.740 RESID 107 (E): HA 3.886 3.886 3.751 0.135 RESID 107 (E): C 178.050 178.050 179.189 -1.139 RESID 107 (E): CA 59.360 59.360 60.091 -0.731 RESID 107 (E): CB 29.330 29.330 29.130 0.200 RESID 107 (E): H 8.932 8.932 8.621 0.311 RESID 108 (R): N 117.240 117.240 118.367 -1.127 RESID 108 (R): HA 4.308 4.308 4.165 0.143 RESID 108 (R): C 177.930 177.930 178.463 -0.533 RESID 108 (R): CA 57.120 57.120 57.934 -0.813 RESID 108 (R): CB 31.110 31.110 29.861 1.249 RESID 108 (R): H 7.533 7.533 8.058 -0.525 RESID 109 (D): N 120.040 120.040 121.220 -1.180 RESID 109 (D): HA 4.600 4.600 4.350 0.250 RESID 109 (D): C 177.980 177.980 178.629 -0.649 RESID 109 (D): CA 56.810 56.810 57.508 -0.698 RESID 109 (D): CB 41.500 41.500 40.326 1.174 RESID 109 (D): H 8.295 8.295 7.992 0.303 RESID 110 (I): N 118.710 118.710 119.837 -1.127 RESID 110 (I): HA 3.794 3.794 3.692 0.102 RESID 110 (I): C 176.740 176.740 176.316 0.424 RESID 110 (I): CA 61.850 61.850 63.581 -1.731 RESID 110 (I): CB 37.030 37.030 37.655 -0.625 RESID 110 (I): H 8.081 8.081 8.153 -0.072 RESID 111 (E): N 121.140 121.140 119.624 1.516 RESID 111 (E): HA 3.962 3.962 3.997 -0.035 RESID 111 (E): C 177.400 177.400 178.783 -1.383 RESID 111 (E): CA 59.600 59.600 58.983 0.617 RESID 111 (E): CB 29.300 29.300 28.400 0.900 RESID 111 (E): H 7.558 7.558 7.743 -0.185 RESID 112 (C): N 117.380 117.380 119.447 -2.067 RESID 112 (C): HA 4.103 4.103 4.112 -0.009 RESID 112 (C): C 176.570 176.570 176.483 0.087 RESID 112 (C): CA 59.290 59.290 62.829 -3.539 RESID 112 (C): CB 41.910 41.910 26.482 15.428 RESID 112 (C): H 7.739 7.739 8.184 -0.445 RESID 113 (I): N 118.520 118.520 121.194 -2.674 RESID 113 (I): HA 3.833 3.833 3.843 -0.010 RESID 113 (I): C 177.220 177.220 178.639 -1.419 RESID 113 (I): CA 63.410 63.410 63.593 -0.183 RESID 113 (I): CB 37.430 37.430 36.553 0.876 RESID 113 (I): H 7.682 7.682 8.093 -0.411 RESID 114 (V): N 120.390 120.390 120.242 0.148 RESID 114 (V): HA 3.468 3.468 3.539 -0.071 RESID 114 (V): C 177.970 177.970 177.608 0.362 RESID 114 (V): CA 67.960 67.960 67.462 0.498 RESID 114 (V): CB 31.730 31.730 31.246 0.484 RESID 114 (V): H 7.765 7.765 8.381 -0.616 RESID 115 (K): N 118.840 118.840 120.703 -1.863 RESID 115 (K): HA 4.129 4.129 3.909 0.220 RESID 115 (K): C 178.870 178.870 178.463 0.407 RESID 115 (K): CA 59.300 59.300 59.973 -0.673 RESID 115 (K): CB 31.910 31.910 32.204 -0.294 RESID 115 (K): H 8.314 8.314 8.101 0.213 RESID 116 (A): N 121.000 121.000 121.478 -0.478 RESID 116 (A): HA 4.226 4.226 4.137 0.089 RESID 116 (A): C 181.600 181.600 179.979 1.621 RESID 116 (A): CA 55.320 55.320 54.909 0.411 RESID 116 (A): CB 18.650 18.650 18.487 0.163 RESID 116 (A): H 7.427 7.427 7.818 -0.391 RESID 117 (I): N 120.090 120.090 119.136 0.954 RESID 117 (I): HA 3.313 3.313 3.516 -0.203 RESID 117 (I): C 177.630 177.630 177.492 0.138 RESID 117 (I): CA 66.510 66.510 65.626 0.884 RESID 117 (I): CB 37.860 37.860 37.678 0.182 RESID 117 (I): H 8.121 8.121 8.182 -0.061 RESID 118 (E): N 119.300 119.300 120.393 -1.093 RESID 118 (E): HA 3.886 3.886 3.978 -0.092 RESID 118 (E): C 179.850 179.850 179.117 0.733 RESID 118 (E): CA 60.760 60.760 60.082 0.678 RESID 118 (E): CB 29.650 29.650 29.378 0.272 RESID 118 (E): H 8.657 8.657 8.485 0.172 RESID 119 (E): N 119.080 119.080 119.481 -0.401 RESID 119 (E): HA 4.068 4.068 4.100 -0.032 RESID 119 (E): C 178.670 178.670 178.908 -0.238 RESID 119 (E): CA 59.390 59.390 58.981 0.409 RESID 119 (E): CB 29.720 29.720 29.536 0.184 RESID 119 (E): H 8.596 8.596 8.558 0.038 RESID 120 (C): N 117.950 117.950 118.720 -0.770 RESID 120 (C): HA 4.442 4.442 4.635 -0.193 RESID 120 (C): C 177.280 177.280 176.599 0.681 RESID 120 (C): CA 58.480 58.480 61.550 -3.071 RESID 120 (C): CB 39.420 39.420 26.244 13.176 RESID 120 (C): H 7.686 7.686 7.864 -0.178 RESID 121 (L): N 118.000 118.000 119.162 -1.162 RESID 121 (L): HA 4.021 4.021 4.273 -0.252 RESID 121 (L): C 179.010 179.010 179.204 -0.194 RESID 121 (L): CA 57.670 57.670 57.123 0.547 RESID 121 (L): CB 41.380 41.380 42.127 -0.747 RESID 121 (L): H 8.194 8.194 7.702 0.492 RESID 122 (A): N 119.940 119.940 119.992 -0.052 RESID 122 (A): HA 4.226 4.226 4.276 -0.050 RESID 122 (A): C 179.040 179.040 178.261 0.779 RESID 122 (A): CA 54.160 54.160 53.372 0.788 RESID 122 (A): CB 18.880 18.880 18.927 -0.047 RESID 122 (A): H 7.974 7.974 7.931 0.043 RESID 123 (K): N 117.940 117.940 117.268 0.672 RESID 123 (K): HA 4.191 4.191 4.132 0.059 RESID 123 (K): C 177.770 177.770 176.480 1.290 RESID 123 (K): CA 57.710 57.710 56.477 1.233 RESID 123 (K): CB 32.570 32.570 32.620 -0.050 RESID 123 (K): H 7.774 7.774 7.930 -0.156 RESID 124 (G): N 107.510 107.510 107.950 -0.440 RESID 124 (G): C 174.290 174.290 172.809 1.481 RESID 124 (G): CA 46.060 46.060 44.491 1.569 RESID 124 (G): H 8.084 8.084 7.171 0.913 RESID 125 (E): N 120.170 120.170 120.285 -0.115 RESID 125 (E): HA 4.318 4.318 3.856 0.462 RESID 125 (E): C 176.940 176.940 175.449 1.491 RESID 125 (E): CA 56.780 56.780 55.559 1.221 RESID 125 (E): CB 30.760 30.760 28.822 1.938 RESID 125 (E): H 7.997 7.997 8.326 -0.329 RESID 126 (L): N 122.210 122.210 120.554 1.656 RESID 126 (L): HA 4.310 4.310 4.858 -0.548 RESID 126 (L): C 177.320 177.320 175.684 1.636 RESID 126 (L): CA 55.940 55.940 54.266 1.674 RESID 126 (L): CB 42.540 42.540 43.364 -0.824 RESID 126 (L): H 8.218 8.218 7.362 0.856 RESID 127 (N): N 119.250 119.250 122.730 -3.480 RESID 127 (N): HA 4.694 4.694 4.685 0.009 RESID 127 (N): C 175.720 175.720 173.516 2.204 RESID 127 (N): CA 53.930 53.930 53.946 -0.016 RESID 127 (N): CB 38.970 38.970 39.961 -0.991 RESID 127 (N): H 8.445 8.445 9.369 -0.924 RESID 128 (S): N 116.060 116.060 120.267 -4.207 RESID 128 (S): HA 4.373 4.373 4.564 -0.191 RESID 128 (S): C 174.830 174.830 175.736 -0.906 RESID 128 (S): CA 59.120 59.120 60.074 -0.954 RESID 128 (S): CB 63.830 63.830 63.583 0.247 RESID 128 (S): H 8.182 8.182 8.449 -0.267 RESID 129 (K): N 122.520 122.520 120.738 1.782 RESID 129 (K): HA 4.358 4.358 4.030 0.328 RESID 129 (K): C 176.750 176.750 175.803 0.947 RESID 129 (K): CA 56.710 56.710 56.942 -0.232 RESID 129 (K): CB 32.760 32.760 31.622 1.138 RESID 129 (K): H 8.154 8.154 8.356 -0.202 RESID 130 (L): N 122.340 122.340 126.186 -3.846 RESID 130 (L): HA 4.328 4.328 4.346 -0.018 RESID 130 (L): C 177.430 177.430 177.004 0.426 RESID 130 (L): CA 57.430 57.430 55.574 1.856 RESID 130 (L): CB 42.380 42.380 40.400 1.980 RESID 130 (L): H 8.070 8.070 8.573 -0.503 RESID 131 (E): N 121.450 121.450 123.016 -1.566 RESID 131 (E): HA 4.295 4.295 4.382 -0.087 RESID 131 (E): C 176.920 176.920 175.925 0.995 RESID 131 (E): CA 56.690 56.690 55.656 1.034 RESID 131 (E): CB 30.380 30.380 30.250 0.130 RESID 131 (E): H 8.250 8.250 8.119 0.131 RESID 132 (G): N 109.900 109.900 107.394 2.506 RESID 132 (G): C 173.770 173.770 172.662 1.108 RESID 132 (G): CA 45.290 45.290 44.540 0.750 RESID 132 (G): H 8.334 8.334 7.424 0.910 RESID 133 (K): N 121.920 121.920 121.655 0.265 RESID 133 (K): HA 4.664 4.664 4.800 -0.136 RESID 133 (K): CA 54.150 54.150 53.177 0.973 RESID 133 (K): CB 32.710 32.710 33.335 -0.625 RESID 133 (K): H 8.037 8.037 8.034 0.003 RESID 134 (P): HA 4.451 4.451 4.626 -0.175 RESID 134 (P): C 176.670 176.670 176.073 0.597 RESID 134 (P): CA 62.940 62.940 63.046 -0.106 RESID 134 (P): CB 31.890 31.890 32.400 -0.510 RESID 135 (I): N 122.710 122.710 123.804 -1.094 RESID 135 (I): HA 4.428 4.428 4.474 -0.046 RESID 135 (I): CA 58.770 58.770 56.561 2.209 RESID 135 (I): CB 38.640 38.640 40.656 -2.016 RESID 135 (I): H 8.227 8.227 7.994 0.233 RESID 136 (P): HA 4.372 4.372 4.109 0.263 RESID 136 (P): C 176.330 176.330 175.891 0.439 RESID 136 (P): CA 63.250 63.250 62.449 0.801 RESID 136 (P): CB 32.010 32.010 32.110 -0.100 RESID 137 (N): HA 4.941 4.941 4.931 0.010 RESID 137 (N): CA 51.270 51.270 51.368 -0.098 RESID 137 (N): CB 38.670 38.670 38.538 0.132 RESID 137 (N): H 8.383 8.383 8.319 0.064 RESID 138 (P): HA 4.404 4.404 4.229 0.175 RESID 138 (P): C 177.210 177.210 175.568 1.642 RESID 138 (P): CA 63.310 63.310 64.262 -0.952 RESID 138 (P): CB 32.100 32.100 32.070 0.030 RESID 139 (L): N 119.860 119.860 120.775 -0.915 RESID 139 (L): HA 4.301 4.301 4.451 -0.150 RESID 139 (L): C 177.640 177.640 175.434 2.206 RESID 139 (L): CA 55.610 55.610 54.161 1.449 RESID 139 (L): CB 41.540 41.540 41.871 -0.331 RESID 139 (L): H 8.096 8.096 7.545 0.551 RESID 140 (L): N 121.040 121.040 124.205 -3.165 RESID 140 (L): HA 4.315 4.315 4.661 -0.346 RESID 140 (L): C 177.840 177.840 175.744 2.096 RESID 140 (L): CA 55.370 55.370 53.811 1.559 RESID 140 (L): CB 42.390 42.390 46.702 -4.311 RESID 140 (L): H 7.749 7.749 7.991 -0.242 RESID 141 (G): N 108.960 108.960 111.474 -2.514 RESID 141 (G): C 174.380 174.380 175.395 -1.015 RESID 141 (G): CA 45.650 45.650 45.057 0.593 RESID 141 (G): H 8.231 8.231 8.951 -0.720 RESID 142 (L): N 121.470 121.470 121.707 -0.237 RESID 142 (L): HA 4.336 4.336 4.654 -0.318 RESID 142 (L): C 177.390 177.390 175.681 1.709 RESID 142 (L): CA 55.630 55.630 53.965 1.665 RESID 142 (L): CB 42.600 42.600 40.241 2.359 RESID 142 (L): H 8.004 8.004 7.789 0.215 RESID 143 (D): N 120.770 120.770 119.797 0.973 RESID 143 (D): HA 4.673 4.673 4.719 -0.046 RESID 143 (D): C 176.870 176.870 175.259 1.611 RESID 143 (D): CA 54.400 54.400 53.379 1.021 RESID 143 (D): CB 41.170 41.170 43.414 -2.244 RESID 143 (D): H 8.380 8.380 7.678 0.702 RESID 144 (S): N 116.820 116.820 113.759 3.061 RESID 144 (S): HA 4.413 4.413 4.697 -0.284 RESID 144 (S): C 175.300 175.300 174.125 1.175 RESID 144 (S): CA 59.190 59.190 57.575 1.615 RESID 144 (S): CB 63.770 63.770 63.791 -0.021 RESID 144 (S): H 8.298 8.298 8.420 -0.122 RESID 145 (T): N 114.870 114.870 121.109 -6.239 RESID 145 (T): HA 4.419 4.419 4.235 0.184 RESID 145 (T): C 175.070 175.070 174.096 0.974 RESID 145 (T): CA 62.880 62.880 62.924 -0.044 RESID 145 (T): CB 69.710 69.710 68.591 1.119 RESID 145 (T): H 8.208 8.208 8.126 0.082 RESID 146 (R): N 122.450 122.450 129.548 -7.098 RESID 146 (R): HA 4.382 4.382 4.592 -0.210 RESID 146 (R): C 176.570 176.570 176.146 0.424 RESID 146 (R): CA 56.350 56.350 55.375 0.975 RESID 146 (R): CB 30.620 30.620 29.791 0.829 RESID 146 (R): H 8.122 8.122 8.170 -0.048 RESID 147 (T): N 113.830 113.830 116.706 -2.876 RESID 147 (T): HA 4.400 4.400 4.443 -0.043 RESID 147 (T): C 175.200 175.200 174.931 0.269 RESID 147 (T): CA 62.110 62.110 62.480 -0.370 RESID 147 (T): CB 69.950 69.950 69.026 0.923 RESID 147 (T): H 8.039 8.039 8.253 -0.214 N HA C CA CB H RESID 3 (Y): -8.412 0.264 0.577 0.461 0.561 -0.581 RESID 4 (D): -1.210 0.502 1.268 -0.305 0.226 -0.019 RESID 5 (V): -5.590 -0.150 1.270 1.510 -2.317 0.073 RESID 6 (V): -2.013 -0.364 0.935 1.802 -0.373 0.442 RESID 7 (I): -2.924 -0.134 1.593 1.909 -1.090 0.249 RESID 8 (I): 1.590 -0.142 ----- 1.069 2.096 0.432 RESID 9 (P): ----- 0.024 -1.575 -0.618 -1.303 ----- RESID 10 (E): 0.259 -0.064 -0.111 0.517 0.150 -0.166 RESID 11 (S): 0.627 -0.058 -0.172 0.624 -0.126 -0.306 RESID 12 (F): 2.980 0.028 1.191 2.594 2.333 0.468 RESID 13 (H): -3.836 -0.199 0.070 0.346 -0.812 0.093 RESID 14 (R): -4.517 -0.142 0.814 0.547 0.543 -0.423 RESID 15 (F): -8.953 -0.023 0.595 -1.653 0.939 -0.441 RESID 16 (D): -6.518 0.104 0.688 -1.323 -0.921 0.100 RESID 17 (K): 2.320 0.162 -0.555 -0.526 -0.864 0.008 RESID 18 (H): 2.192 -0.080 0.913 0.217 -1.817 -0.097 RESID 19 (N): 1.146 -0.101 1.111 0.704 -1.787 0.268 RESID 20 (M): 4.914 0.517 2.675 -0.674 3.177 -0.505 RESID 21 (E): 3.208 -0.740 2.253 1.469 -2.528 0.083 RESID 22 (H): -7.031 -0.621 1.029 1.131 -0.423 -0.606 RESID 23 (I): -4.514 -0.180 0.903 2.640 -0.813 -0.776 RESID 24 (C): -1.943 0.094 ----- -3.219 14.125 0.472 RESID 25 (P): ----- 0.360 ----- ----- ----- ----- RESID 26 (P): ----- 0.319 -0.609 -0.633 0.630 ----- RESID 27 (M): -0.761 -0.201 0.355 -1.353 -1.593 0.178 RESID 28 (V): 0.627 -0.087 1.074 -0.270 0.638 -0.409 RESID 29 (I): 2.914 -0.085 2.121 1.654 -0.940 0.192 RESID 30 (G): -2.068 ----- 2.257 1.418 ----- -0.205 RESID 31 (D): 0.127 -0.572 0.376 1.711 -1.819 1.164 RESID 32 (R): -3.192 0.112 1.384 -1.181 1.961 1.628 RESID 33 (S): -2.498 -0.260 -1.384 1.034 -0.210 -0.374 RESID 34 (Y): -0.827 -0.121 -0.548 0.070 0.181 0.306 RESID 35 (D): -4.742 -0.094 1.053 -1.000 -0.480 0.187 RESID 36 (I): 0.857 0.159 0.356 -1.875 -1.116 0.058 RESID 37 (A): 0.370 -0.254 0.420 0.551 -0.188 0.424 RESID 38 (M): -4.028 0.300 1.059 -1.432 -2.390 0.196 RESID 39 (E): 0.072 0.175 1.536 0.331 -0.461 -0.496 RESID 40 (I): 1.064 -0.141 0.430 0.430 -1.356 -0.107 RESID 41 (V): -0.064 -0.224 0.830 1.167 0.509 0.662 RESID 42 (N): 1.564 0.007 -0.005 0.065 -0.516 -0.225 RESID 43 (G): 2.529 ----- -0.014 0.600 ----- 0.152 RESID 44 (V): 0.544 0.013 -0.312 0.242 -0.245 0.846 RESID 45 (D): -0.566 -0.034 -1.719 0.252 2.041 -0.658 RESID 46 (R): -3.762 -0.190 0.726 0.540 -0.206 -0.124 RESID 47 (V): -1.118 0.069 1.037 -0.052 0.467 0.484 RESID 48 (I): 1.291 -0.088 0.128 0.733 -0.709 0.254 RESID 49 (K): -2.609 -0.107 -0.355 0.834 0.733 -0.330 RESID 50 (A): -2.800 0.037 1.501 -0.061 0.193 -0.122 RESID 51 (S): -1.549 -0.169 -1.126 0.162 -0.226 -0.060 RESID 52 (F): -1.083 0.168 0.035 -1.079 1.263 -0.030 RESID 53 (N): -2.917 -0.026 1.464 2.133 -1.697 -0.539 RESID 54 (A): -2.464 0.316 0.063 1.018 2.234 -0.159 RESID 55 (S): -2.328 -0.059 0.008 -0.281 0.702 -0.318 RESID 56 (V): -4.911 0.234 -2.092 -0.100 2.019 -0.045 RESID 57 (E): -2.697 -0.143 -0.133 -0.122 0.972 -0.830 RESID 58 (E): 0.277 0.148 0.072 0.671 -0.137 0.040 RESID 59 (L): 1.594 -0.037 -0.364 0.549 0.019 -0.660 RESID 60 (E): 1.421 -0.252 1.214 2.262 -1.207 -0.067 RESID 61 (G): 9.582 ----- 0.251 0.556 ----- 0.379 RESID 62 (E): 2.665 0.235 -0.687 -0.532 1.144 1.029 RESID 63 (D): 3.851 -0.027 2.044 0.977 0.577 -0.283 RESID 64 (C): -5.796 -0.143 -0.021 -0.533 14.289 -0.284 RESID 65 (D): -0.446 -0.134 0.654 0.464 -1.753 0.027 RESID 66 (V): 2.829 -0.016 0.290 0.535 -1.311 0.408 RESID 67 (L): -0.996 -0.102 0.593 -0.004 -0.310 0.141 RESID 68 (Y): -0.764 0.408 0.253 -1.544 -2.429 0.391 RESID 69 (R): -1.616 -0.144 -1.122 -0.035 1.483 0.287 RESID 70 (K): -4.539 -0.286 1.211 0.045 0.053 -0.423 RESID 71 (Y): 5.218 -0.011 0.263 0.351 -1.849 0.370 RESID 72 (T): -2.580 -0.062 0.652 0.731 -0.165 -0.471 RESID 73 (L): -2.321 -0.378 0.178 1.100 1.216 -0.425 RESID 74 (E): 0.054 -0.498 0.518 0.673 -2.247 -0.672 RESID 75 (K): 4.199 -0.379 0.352 3.146 -1.348 -0.495 RESID 76 (E): 2.869 -0.153 -0.608 -0.853 -0.011 0.482 RESID 77 (G): -7.214 ----- 0.991 0.811 ----- 0.339 RESID 78 (K): 0.178 -0.124 0.829 0.152 -1.089 -0.183 RESID 79 (K): -1.902 0.215 1.298 0.910 -0.686 0.273 RESID 80 (G): -1.894 ----- -1.175 0.003 ----- -0.236 RESID 81 (I): 2.598 0.022 0.974 -1.111 -0.502 -0.479 RESID 82 (V): -1.584 -0.239 -0.475 -0.251 0.404 -0.325 RESID 83 (H): 2.052 0.021 0.881 1.105 0.555 -0.542 RESID 84 (V): -0.337 0.878 0.486 1.104 2.187 0.582 RESID 85 (K): -3.887 0.573 0.263 -0.012 1.163 0.508 RESID 86 (L): -4.555 0.474 -0.740 0.041 2.233 -0.790 RESID 87 (R): 4.605 0.405 1.018 0.254 1.478 0.517 RESID 88 (K): -2.398 0.191 -0.354 1.365 1.405 -0.089 RESID 89 (I): -8.170 0.515 1.855 -0.725 -1.106 -0.510 RESID 90 (T): -6.201 0.055 ----- -0.794 1.663 -0.111 RESID 91 (E): ----- -0.288 1.145 2.012 0.360 ----- RESID 92 (N): -2.261 -0.069 -0.197 0.184 -0.805 0.078 RESID 93 (C): -1.001 0.117 ----- -3.982 11.900 0.106 RESID 94 (P): ----- 0.089 ----- ----- ----- ----- RESID 95 (P): ----- 0.085 1.613 0.131 -0.148 ----- RESID 96 (V): 3.223 -0.246 0.059 1.073 0.122 0.018 RESID 97 (D): 3.798 -0.005 0.262 0.738 -0.523 0.024 RESID 98 (G): 0.032 ----- 0.311 0.191 ----- -0.337 RESID 99 (N): 0.919 0.518 -0.376 -0.169 -0.822 0.242 RESID 100 (R): -1.936 0.406 1.422 0.642 0.279 0.202 RESID 101 (C): -3.793 0.258 ----- -3.219 ----- -0.186 RESID 102 (S): ----- 0.035 0.663 -0.246 1.386 ----- RESID 103 (V): -2.307 -0.161 -0.016 0.910 ----- 0.234 RESID 104 (L): -0.241 -0.435 1.458 0.628 -1.358 -1.045 RESID 105 (E): 2.194 -0.316 -1.013 0.892 -1.293 0.239 RESID 106 (F): -0.896 -0.043 -1.193 0.165 0.452 -0.404 RESID 107 (E): -1.740 0.135 -1.139 -0.731 0.200 0.311 RESID 108 (R): -1.127 0.143 -0.533 -0.813 1.249 -0.525 RESID 109 (D): -1.180 0.250 -0.649 -0.698 1.174 0.303 RESID 110 (I): -1.127 0.102 0.424 -1.731 -0.625 -0.072 RESID 111 (E): 1.516 -0.035 -1.383 0.617 0.900 -0.185 RESID 112 (C): -2.067 -0.009 0.087 -3.539 15.428 -0.445 RESID 113 (I): -2.674 -0.010 -1.419 -0.183 0.876 -0.411 RESID 114 (V): 0.148 -0.071 0.362 0.498 0.484 -0.616 RESID 115 (K): -1.863 0.220 0.407 -0.673 -0.294 0.213 RESID 116 (A): -0.478 0.089 1.621 0.411 0.163 -0.391 RESID 117 (I): 0.954 -0.203 0.138 0.884 0.182 -0.061 RESID 118 (E): -1.093 -0.092 0.733 0.678 0.272 0.172 RESID 119 (E): -0.401 -0.032 -0.238 0.409 0.184 0.038 RESID 120 (C): -0.770 -0.193 0.681 -3.071 13.176 -0.178 RESID 121 (L): -1.162 -0.252 -0.194 0.547 -0.747 0.492 RESID 122 (A): -0.052 -0.050 0.779 0.788 -0.047 0.043 RESID 123 (K): 0.672 0.059 1.290 1.233 -0.050 -0.156 RESID 124 (G): -0.440 ----- 1.481 1.569 ----- 0.913 RESID 125 (E): -0.115 0.462 1.491 1.221 1.938 -0.329 RESID 126 (L): 1.656 -0.548 1.636 1.674 -0.824 0.856 RESID 127 (N): -3.480 0.009 2.204 -0.016 -0.991 -0.924 RESID 128 (S): -4.207 -0.191 -0.906 -0.954 0.247 -0.267 RESID 129 (K): 1.782 0.328 0.947 -0.232 1.138 -0.202 RESID 130 (L): -3.846 -0.018 0.426 1.856 1.980 -0.503 RESID 131 (E): -1.566 -0.087 0.995 1.034 0.130 0.131 RESID 132 (G): 2.506 ----- 1.108 0.750 ----- 0.910 RESID 133 (K): 0.265 -0.136 ----- 0.973 -0.625 0.003 RESID 134 (P): ----- -0.175 0.597 -0.106 -0.510 ----- RESID 135 (I): -1.094 -0.046 ----- 2.209 -2.016 0.233 RESID 136 (P): ----- 0.263 0.439 0.801 -0.100 ----- RESID 137 (N): ----- 0.010 ----- -0.098 0.132 0.064 RESID 138 (P): ----- 0.175 1.642 -0.952 0.030 ----- RESID 139 (L): -0.915 -0.150 2.206 1.449 -0.331 0.551 RESID 140 (L): -3.165 -0.346 2.096 1.559 -4.311 -0.242 RESID 141 (G): -2.514 ----- -1.015 0.593 ----- -0.720 RESID 142 (L): -0.237 -0.318 1.709 1.665 2.359 0.215 RESID 143 (D): 0.973 -0.046 1.611 1.021 -2.244 0.702 RESID 144 (S): 3.061 -0.284 1.175 1.615 -0.021 -0.122 RESID 145 (T): -6.239 0.184 0.974 -0.044 1.119 0.082 RESID 146 (R): -7.098 -0.210 0.424 0.975 0.829 -0.048 RESID 147 (T): -2.876 -0.043 0.269 -0.370 0.923 -0.214 DATA CS_STAT_INFO N RMS: 3.171 ppm Count: 135 Average Difference: 0.922 +/- 3.045 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 155 Average Difference: 0.024 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 1.053 ppm Count: 136 Average Difference: -0.460 +/- 0.951 ppm DATA CS_STAT_INFO CA RMS: 1.207 ppm Count: 144 Average Difference: -0.257 +/- 1.183 ppm DATA CS_STAT_INFO CB RMS: 2.947 ppm Count: 133 Average Difference: -0.480 +/- 2.919 ppm DATA CS_STAT_INFO HN RMS: 0.442 ppm Count: 136 Average Difference: 0.013 +/- 0.444 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (K): N 124.740 124.740 122.157 2.583 RESID 2 (K): HA 4.810 4.810 4.993 -0.183 RESID 2 (K): C 173.640 173.640 174.791 -1.151 RESID 2 (K): CA 53.960 53.960 55.644 -1.684 RESID 2 (K): CB 34.850 34.850 36.122 -1.272 RESID 2 (K): H 8.620 8.620 8.649 -0.029 RESID 3 (Y): N 114.840 114.840 121.455 -6.615 RESID 3 (Y): HA 5.252 5.252 4.934 0.318 RESID 3 (Y): C 174.920 174.920 174.652 0.268 RESID 3 (Y): CA 57.360 57.360 57.052 0.308 RESID 3 (Y): CB 43.170 43.170 41.858 1.312 RESID 3 (Y): H 8.927 8.927 9.521 -0.594 RESID 4 (D): N 119.790 119.790 122.486 -2.696 RESID 4 (D): HA 5.479 5.479 5.096 0.383 RESID 4 (D): C 175.780 175.780 174.896 0.884 RESID 4 (D): CA 52.900 52.900 52.841 0.059 RESID 4 (D): CB 43.970 43.970 42.462 1.508 RESID 4 (D): H 9.170 9.170 9.223 -0.053 RESID 5 (V): N 122.030 122.030 127.578 -5.548 RESID 5 (V): HA 4.722 4.722 4.796 -0.074 RESID 5 (V): C 174.520 174.520 173.848 0.672 RESID 5 (V): CA 62.100 62.100 60.797 1.303 RESID 5 (V): CB 31.720 31.720 33.903 -2.183 RESID 5 (V): H 8.733 8.733 9.063 -0.330 RESID 6 (V): N 128.380 128.380 130.545 -2.165 RESID 6 (V): HA 4.646 4.646 4.765 -0.119 RESID 6 (V): C 174.330 174.330 174.229 0.101 RESID 6 (V): CA 61.750 61.750 60.655 1.095 RESID 6 (V): CB 34.060 34.060 32.898 1.162 RESID 6 (V): H 9.338 9.338 9.039 0.299 RESID 7 (I): N 127.540 127.540 129.491 -1.951 RESID 7 (I): HA 5.160 5.160 5.297 -0.137 RESID 7 (I): C 175.260 175.260 174.000 1.260 RESID 7 (I): CA 60.210 60.210 58.468 1.742 RESID 7 (I): CB 40.100 40.100 40.630 -0.530 RESID 7 (I): H 9.295 9.295 9.198 0.097 RESID 8 (I): N 126.500 126.500 129.636 -3.136 RESID 8 (I): HA 4.762 4.762 4.657 0.105 RESID 8 (I): CA 58.790 58.790 58.097 0.693 RESID 8 (I): CB 41.100 41.100 39.018 2.082 RESID 8 (I): H 9.573 9.573 9.183 0.390 RESID 9 (P): HA 5.325 5.325 5.605 -0.280 RESID 9 (P): C 174.390 174.390 175.852 -1.462 RESID 9 (P): CA 61.070 61.070 61.253 -0.183 RESID 9 (P): CB 31.600 31.600 32.628 -1.028 RESID 10 (E): N 120.480 120.480 120.196 0.284 RESID 10 (E): HA 4.773 4.773 4.664 0.109 RESID 10 (E): C 174.950 174.950 175.239 -0.289 RESID 10 (E): CA 55.600 55.600 55.423 0.177 RESID 10 (E): CB 33.980 33.980 33.319 0.661 RESID 10 (E): H 9.218 9.218 9.037 0.181 RESID 11 (S): N 117.470 117.470 120.058 -2.588 RESID 11 (S): HA 4.686 4.686 4.781 -0.095 RESID 11 (S): C 174.460 174.460 174.868 -0.408 RESID 11 (S): CA 57.490 57.490 58.423 -0.933 RESID 11 (S): CB 64.820 64.820 63.514 1.306 RESID 11 (S): H 8.595 8.595 8.277 0.318 RESID 12 (F): N 122.760 122.760 125.453 -2.693 RESID 12 (F): HA 4.671 4.671 4.435 0.236 RESID 12 (F): C 175.440 175.440 174.310 1.130 RESID 12 (F): CA 58.580 58.580 57.211 1.369 RESID 12 (F): CB 39.940 39.940 38.286 1.654 RESID 12 (F): H 8.298 8.298 8.219 0.079 RESID 13 (H): N 120.600 120.600 123.527 -2.927 RESID 13 (H): HA 4.615 4.615 4.722 -0.107 RESID 13 (H): C 174.530 174.530 173.477 1.053 RESID 13 (H): CA 55.610 55.610 54.419 1.191 RESID 13 (H): CB 31.000 31.000 33.793 -2.793 RESID 13 (H): H 8.243 8.243 8.049 0.194 RESID 14 (R): N 122.290 122.290 121.435 0.855 RESID 14 (R): HA 4.219 4.219 4.477 -0.258 RESID 14 (R): C 176.070 176.070 175.709 0.361 RESID 14 (R): CA 56.580 56.580 54.959 1.621 RESID 14 (R): CB 30.790 30.790 30.926 -0.136 RESID 14 (R): H 8.320 8.320 8.712 -0.392 RESID 15 (F): N 120.220 120.220 124.913 -4.693 RESID 15 (F): HA 4.696 4.696 4.477 0.219 RESID 15 (F): C 175.550 175.550 176.507 -0.957 RESID 15 (F): CA 57.630 57.630 59.323 -1.693 RESID 15 (F): CB 39.920 39.920 38.373 1.547 RESID 15 (F): H 8.409 8.409 8.820 -0.411 RESID 16 (D): N 121.370 121.370 126.994 -5.624 RESID 16 (D): HA 4.551 4.551 4.567 -0.016 RESID 16 (D): C 176.590 176.590 177.035 -0.445 RESID 16 (D): CA 54.180 54.180 56.297 -2.117 RESID 16 (D): CB 41.410 41.410 41.948 -0.538 RESID 16 (D): H 8.397 8.397 8.453 -0.056 RESID 17 (K): N 119.880 119.880 116.911 2.969 RESID 17 (K): HA 4.167 4.167 4.301 -0.134 RESID 17 (K): C 176.550 176.550 176.375 0.175 RESID 17 (K): CA 57.110 57.110 57.214 -0.104 RESID 17 (K): CB 32.420 32.420 33.892 -1.472 RESID 17 (K): H 8.188 8.188 8.172 0.016 RESID 18 (H): N 118.390 118.390 115.515 2.875 RESID 18 (H): HA 4.650 4.650 5.114 -0.464 RESID 18 (H): C 175.020 175.020 173.526 1.494 RESID 18 (H): CA 56.260 56.260 54.910 1.350 RESID 18 (H): CB 30.010 30.010 30.421 -0.411 RESID 18 (H): H 8.339 8.339 7.958 0.381 RESID 19 (N): N 118.700 118.700 118.198 0.502 RESID 19 (N): HA 4.672 4.672 4.780 -0.108 RESID 19 (N): C 175.170 175.170 174.394 0.776 RESID 19 (N): CA 53.800 53.800 52.264 1.536 RESID 19 (N): CB 38.730 38.730 41.068 -2.338 RESID 19 (N): H 8.287 8.287 7.776 0.511 RESID 20 (M): N 120.140 120.140 117.201 2.939 RESID 20 (M): HA 4.475 4.475 4.003 0.472 RESID 20 (M): C 176.470 176.470 173.847 2.623 RESID 20 (M): CA 55.640 55.640 56.114 -0.474 RESID 20 (M): CB 33.500 33.500 30.385 3.115 RESID 20 (M): H 8.495 8.495 8.490 0.005 RESID 21 (E): N 120.920 120.920 116.806 4.114 RESID 21 (E): HA 4.201 4.201 4.547 -0.346 RESID 21 (E): C 176.380 176.380 174.131 2.249 RESID 21 (E): CA 57.330 57.330 54.864 2.466 RESID 21 (E): CB 30.080 30.080 31.390 -1.310 RESID 21 (E): H 8.450 8.450 7.524 0.926 RESID 22 (H): N 119.650 119.650 126.172 -6.522 RESID 22 (H): HA 4.687 4.687 5.576 -0.889 RESID 22 (H): C 174.470 174.470 173.441 1.029 RESID 22 (H): CA 55.980 55.980 54.574 1.406 RESID 22 (H): CB 30.530 30.530 30.547 -0.017 RESID 22 (H): H 8.334 8.334 8.557 -0.223 RESID 23 (I): N 121.910 121.910 126.262 -4.352 RESID 23 (I): HA 4.151 4.151 4.299 -0.148 RESID 23 (I): C 175.870 175.870 175.040 0.830 RESID 23 (I): CA 61.170 61.170 58.660 2.510 RESID 23 (I): CB 38.850 38.850 39.912 -1.062 RESID 23 (I): H 7.782 7.782 8.049 -0.267 RESID 24 (C): N 124.920 124.920 127.073 -2.153 RESID 24 (C): HA 4.794 4.794 4.865 -0.071 RESID 24 (C): CA 53.130 53.130 56.347 -3.217 RESID 24 (C): CB 42.470 42.470 28.823 13.647 RESID 24 (C): H 8.697 8.697 8.264 0.433 RESID 25 (P): HA 4.730 4.730 4.634 0.096 RESID 26 (P): HA 4.754 4.754 4.434 0.320 RESID 26 (P): C 175.820 175.820 176.316 -0.496 RESID 26 (P): CA 62.580 62.580 63.225 -0.645 RESID 26 (P): CB 32.590 32.590 32.264 0.326 RESID 27 (M): N 120.580 120.580 123.850 -3.270 RESID 27 (M): HA 5.180 5.180 4.894 0.286 RESID 27 (M): C 174.810 174.810 175.145 -0.335 RESID 27 (M): CA 53.270 53.270 55.574 -2.304 RESID 27 (M): CB 34.580 34.580 34.568 0.012 RESID 27 (M): H 9.055 9.055 8.982 0.073 RESID 28 (V): N 122.030 122.030 122.299 -0.269 RESID 28 (V): HA 5.093 5.093 5.190 -0.097 RESID 28 (V): C 175.710 175.710 174.710 1.000 RESID 28 (V): CA 60.650 60.650 60.759 -0.109 RESID 28 (V): CB 35.470 35.470 35.266 0.204 RESID 28 (V): H 8.575 8.575 8.467 0.108 RESID 29 (I): N 129.440 129.440 125.540 3.900 RESID 29 (I): HA 4.366 4.366 4.505 -0.139 RESID 29 (I): C 176.490 176.490 174.441 2.049 RESID 29 (I): CA 61.260 61.260 60.820 0.440 RESID 29 (I): CB 37.960 37.960 40.654 -2.694 RESID 29 (I): H 9.200 9.200 9.060 0.140 RESID 30 (G): N 112.580 112.580 114.134 -1.554 RESID 30 (G): C 175.350 175.350 173.930 1.420 RESID 30 (G): CA 46.110 46.110 44.597 1.513 RESID 30 (G): H 8.525 8.525 8.836 -0.311 RESID 31 (D): N 121.320 121.320 119.736 1.584 RESID 31 (D): HA 4.103 4.103 4.546 -0.443 RESID 31 (D): C 175.530 175.530 174.830 0.700 RESID 31 (D): CA 55.530 55.530 53.924 1.606 RESID 31 (D): CB 39.620 39.620 41.162 -1.542 RESID 31 (D): H 9.133 9.133 7.928 1.205 RESID 32 (R): N 117.600 117.600 121.200 -3.600 RESID 32 (R): HA 5.031 5.031 4.806 0.225 RESID 32 (R): C 177.060 177.060 175.143 1.917 RESID 32 (R): CA 52.790 52.790 54.611 -1.821 RESID 32 (R): CB 34.650 34.650 32.855 1.794 RESID 32 (R): H 9.529 9.529 7.897 1.632 RESID 33 (S): N 116.150 116.150 121.647 -5.497 RESID 33 (S): HA 4.819 4.819 4.951 -0.132 RESID 33 (S): C 174.290 174.290 175.102 -0.812 RESID 33 (S): CA 58.130 58.130 57.715 0.415 RESID 33 (S): CB 64.530 64.530 64.632 -0.102 RESID 33 (S): H 8.400 8.400 8.781 -0.381 RESID 34 (Y): N 122.110 122.110 122.968 -0.858 RESID 34 (Y): HA 3.385 3.385 3.555 -0.170 RESID 34 (Y): C 176.280 176.280 176.770 -0.490 RESID 34 (Y): CA 63.060 63.060 62.899 0.161 RESID 34 (Y): CB 38.350 38.350 38.314 0.036 RESID 34 (Y): H 9.456 9.456 9.140 0.316 RESID 35 (D): N 114.640 114.640 117.674 -3.034 RESID 35 (D): HA 4.066 4.066 4.221 -0.155 RESID 35 (D): C 179.460 179.460 178.132 1.328 RESID 35 (D): CA 57.380 57.380 56.801 0.579 RESID 35 (D): CB 39.840 39.840 39.783 0.057 RESID 35 (D): H 8.611 8.611 8.707 -0.096 RESID 36 (I): N 120.860 120.860 120.717 0.143 RESID 36 (I): HA 3.848 3.848 3.903 -0.055 RESID 36 (I): C 178.000 178.000 177.527 0.473 RESID 36 (I): CA 62.660 62.660 63.495 -0.835 RESID 36 (I): CB 36.700 36.700 37.852 -1.152 RESID 36 (I): H 7.298 7.298 7.220 0.078 RESID 37 (A): N 123.260 123.260 124.005 -0.745 RESID 37 (A): HA 3.732 3.732 3.971 -0.239 RESID 37 (A): C 179.720 179.720 179.643 0.077 RESID 37 (A): CA 55.720 55.720 55.462 0.258 RESID 37 (A): CB 17.980 17.980 18.215 -0.235 RESID 37 (A): H 8.906 8.906 8.695 0.211 RESID 38 (M): N 114.900 114.900 117.039 -2.139 RESID 38 (M): HA 4.282 4.282 4.014 0.268 RESID 38 (M): C 178.940 178.940 178.396 0.544 RESID 38 (M): CA 55.940 55.940 57.410 -1.470 RESID 38 (M): CB 29.570 29.570 31.178 -1.608 RESID 38 (M): H 8.237 8.237 8.156 0.081 RESID 39 (E): N 120.020 120.020 120.870 -0.850 RESID 39 (E): HA 4.101 4.101 4.014 0.087 RESID 39 (E): C 180.880 180.880 179.127 1.753 RESID 39 (E): CA 59.630 59.630 59.386 0.244 RESID 39 (E): CB 29.050 29.050 29.677 -0.627 RESID 39 (E): H 7.517 7.517 7.484 0.033 RESID 40 (I): N 122.000 122.000 120.583 1.417 RESID 40 (I): HA 3.710 3.710 3.976 -0.266 RESID 40 (I): C 177.890 177.890 177.649 0.241 RESID 40 (I): CA 65.240 65.240 64.815 0.425 RESID 40 (I): CB 36.900 36.900 38.353 -1.453 RESID 40 (I): H 8.220 8.220 8.227 -0.007 RESID 41 (V): N 120.760 120.760 120.583 0.177 RESID 41 (V): HA 3.386 3.386 3.516 -0.130 RESID 41 (V): C 179.090 179.090 177.672 1.418 RESID 41 (V): CA 67.860 67.860 67.070 0.790 RESID 41 (V): CB 31.330 31.330 31.335 -0.005 RESID 41 (V): H 8.737 8.737 8.523 0.214 RESID 42 (N): N 119.950 119.950 118.802 1.148 RESID 42 (N): HA 4.607 4.607 4.485 0.122 RESID 42 (N): C 178.080 178.080 177.615 0.465 RESID 42 (N): CA 55.880 55.880 56.833 -0.953 RESID 42 (N): CB 37.490 37.490 38.478 -0.988 RESID 42 (N): H 8.542 8.542 8.546 -0.004 RESID 43 (G): N 112.070 112.070 109.243 2.827 RESID 43 (G): C 176.070 176.070 176.659 -0.589 RESID 43 (G): CA 47.590 47.590 47.313 0.277 RESID 43 (G): H 8.387 8.387 8.146 0.241 RESID 44 (V): N 122.900 122.900 122.547 0.353 RESID 44 (V): HA 3.527 3.527 3.631 -0.104 RESID 44 (V): C 176.700 176.700 177.390 -0.690 RESID 44 (V): CA 66.840 66.840 66.148 0.692 RESID 44 (V): CB 31.250 31.250 31.113 0.137 RESID 44 (V): H 9.078 9.078 8.573 0.505 RESID 45 (D): N 119.070 119.070 119.969 -0.899 RESID 45 (D): HA 4.192 4.192 4.240 -0.048 RESID 45 (D): C 176.540 176.540 178.435 -1.895 RESID 45 (D): CA 58.490 58.490 57.955 0.535 RESID 45 (D): CB 42.940 42.940 41.096 1.845 RESID 45 (D): H 7.745 7.745 8.396 -0.651 RESID 46 (R): N 115.750 115.750 119.270 -3.520 RESID 46 (R): HA 3.994 3.994 4.183 -0.189 RESID 46 (R): C 179.760 179.760 178.862 0.898 RESID 46 (R): CA 59.630 59.630 59.082 0.548 RESID 46 (R): CB 30.190 30.190 30.447 -0.257 RESID 46 (R): H 7.557 7.557 7.811 -0.254 RESID 47 (V): N 118.740 118.740 120.202 -1.462 RESID 47 (V): HA 3.912 3.912 3.708 0.204 RESID 47 (V): C 179.150 179.150 178.208 0.942 RESID 47 (V): CA 66.040 66.040 66.557 -0.517 RESID 47 (V): CB 31.770 31.770 31.904 -0.134 RESID 47 (V): H 8.187 8.187 8.060 0.127 RESID 48 (I): N 122.340 122.340 119.951 2.389 RESID 48 (I): HA 3.697 3.697 3.771 -0.073 RESID 48 (I): C 178.130 178.130 177.799 0.331 RESID 48 (I): CA 66.640 66.640 65.685 0.955 RESID 48 (I): CB 36.630 36.630 37.434 -0.804 RESID 48 (I): H 8.786 8.786 8.541 0.245 RESID 49 (K): N 116.860 116.860 119.945 -3.085 RESID 49 (K): HA 4.059 4.059 4.164 -0.105 RESID 49 (K): C 178.120 178.120 177.650 0.470 RESID 49 (K): CA 60.270 60.270 59.184 1.087 RESID 49 (K): CB 33.100 33.100 32.560 0.540 RESID 49 (K): H 7.785 7.785 8.088 -0.303 RESID 50 (A): N 117.520 117.520 119.159 -1.639 RESID 50 (A): HA 4.356 4.356 4.477 -0.121 RESID 50 (A): C 179.940 179.940 178.177 1.763 RESID 50 (A): CA 53.960 53.960 53.605 0.355 RESID 50 (A): CB 19.360 19.360 19.184 0.176 RESID 50 (A): H 7.740 7.740 7.754 -0.014 RESID 51 (S): N 111.860 111.860 112.828 -0.968 RESID 51 (S): HA 4.287 4.287 4.680 -0.393 RESID 51 (S): C 172.840 172.840 173.649 -0.809 RESID 51 (S): CA 60.610 60.610 60.112 0.498 RESID 51 (S): CB 64.500 64.500 65.218 -0.718 RESID 51 (S): H 7.957 7.957 8.200 -0.243 RESID 52 (F): N 116.210 116.210 118.704 -2.494 RESID 52 (F): HA 4.777 4.777 4.674 0.103 RESID 52 (F): C 174.210 174.210 173.932 0.278 RESID 52 (F): CA 56.290 56.290 56.390 -0.100 RESID 52 (F): CB 42.580 42.580 42.033 0.547 RESID 52 (F): H 7.901 7.901 8.175 -0.274 RESID 53 (N): N 117.890 117.890 119.807 -1.917 RESID 53 (N): HA 4.902 4.902 4.840 0.062 RESID 53 (N): C 175.120 175.120 174.141 0.979 RESID 53 (N): CA 53.950 53.950 52.116 1.834 RESID 53 (N): CB 37.550 37.550 38.631 -1.081 RESID 53 (N): H 8.205 8.205 8.883 -0.678 RESID 54 (A): N 125.300 125.300 128.003 -2.703 RESID 54 (A): HA 5.441 5.441 5.305 0.136 RESID 54 (A): C 176.800 176.800 176.697 0.103 RESID 54 (A): CA 51.560 51.560 50.361 1.199 RESID 54 (A): CB 24.080 24.080 21.531 2.549 RESID 54 (A): H 8.246 8.246 7.998 0.248 RESID 55 (S): N 115.850 115.850 119.512 -3.662 RESID 55 (S): HA 4.789 4.789 4.766 0.023 RESID 55 (S): C 172.830 172.830 173.419 -0.589 RESID 55 (S): CA 57.200 57.200 57.575 -0.375 RESID 55 (S): CB 65.460 65.460 65.014 0.446 RESID 55 (S): H 8.606 8.606 8.978 -0.372 RESID 56 (V): N 121.700 121.700 126.874 -5.174 RESID 56 (V): HA 4.794 4.794 4.496 0.298 RESID 56 (V): C 173.160 173.160 174.928 -1.768 RESID 56 (V): CA 60.010 60.010 60.818 -0.808 RESID 56 (V): CB 35.570 35.570 33.828 1.742 RESID 56 (V): H 8.648 8.648 8.773 -0.125 RESID 57 (E): N 126.130 126.130 130.102 -3.972 RESID 57 (E): HA 4.512 4.512 4.637 -0.125 RESID 57 (E): C 174.090 174.090 174.854 -0.764 RESID 57 (E): CA 54.550 54.550 54.692 -0.142 RESID 57 (E): CB 33.910 33.910 32.163 1.747 RESID 57 (E): H 8.122 8.122 9.151 -1.029 RESID 58 (E): N 124.740 124.740 125.929 -1.189 RESID 58 (E): HA 4.687 4.687 4.491 0.196 RESID 58 (E): C 175.410 175.410 175.669 -0.259 RESID 58 (E): CA 55.990 55.990 56.166 -0.176 RESID 58 (E): CB 30.330 30.330 30.516 -0.186 RESID 58 (E): H 8.610 8.610 8.774 -0.164 RESID 59 (L): N 126.780 126.780 125.669 1.111 RESID 59 (L): HA 4.711 4.711 4.750 -0.039 RESID 59 (L): C 175.970 175.970 175.970 0.000 RESID 59 (L): CA 53.780 53.780 53.353 0.426 RESID 59 (L): CB 45.320 45.320 45.540 -0.220 RESID 59 (L): H 8.259 8.259 8.934 -0.675 RESID 60 (E): N 119.810 119.810 119.073 0.737 RESID 60 (E): HA 4.348 4.348 4.532 -0.184 RESID 60 (E): C 177.560 177.560 175.752 1.808 RESID 60 (E): CA 57.340 57.340 55.073 2.267 RESID 60 (E): CB 30.260 30.260 30.984 -0.724 RESID 60 (E): H 8.258 8.258 8.353 -0.095 RESID 61 (G): N 117.720 117.720 108.800 8.920 RESID 61 (G): C 174.320 174.320 173.420 0.900 RESID 61 (G): CA 44.570 44.570 44.056 0.514 RESID 61 (G): H 8.726 8.726 8.582 0.144 RESID 62 (E): N 121.700 121.700 119.054 2.646 RESID 62 (E): HA 4.531 4.531 4.223 0.308 RESID 62 (E): C 177.690 177.690 178.338 -0.648 RESID 62 (E): CA 55.550 55.550 56.330 -0.779 RESID 62 (E): CB 31.300 31.300 30.770 0.530 RESID 62 (E): H 9.337 9.337 8.349 0.988 RESID 63 (D): N 120.760 120.760 119.977 0.783 RESID 63 (D): HA 4.330 4.330 4.337 -0.007 RESID 63 (D): C 178.080 178.080 176.620 1.460 RESID 63 (D): CA 57.930 57.930 57.157 0.773 RESID 63 (D): CB 40.770 40.770 40.789 -0.019 RESID 63 (D): H 8.632 8.632 8.888 -0.256 RESID 64 (C): N 113.520 113.520 115.100 -1.580 RESID 64 (C): HA 4.432 4.432 4.425 0.007 RESID 64 (C): C 173.700 173.700 174.488 -0.788 RESID 64 (C): CA 57.170 57.170 58.358 -1.188 RESID 64 (C): CB 41.210 41.210 26.492 14.718 RESID 64 (C): H 7.962 7.962 8.297 -0.335 RESID 65 (D): N 120.200 120.200 121.584 -1.384 RESID 65 (D): HA 5.190 5.190 5.071 0.119 RESID 65 (D): C 176.540 176.540 176.704 -0.164 RESID 65 (D): CA 54.310 54.310 54.495 -0.185 RESID 65 (D): CB 41.150 41.150 41.683 -0.533 RESID 65 (D): H 7.936 7.936 7.929 0.007 RESID 66 (V): N 122.070 122.070 123.041 -0.971 RESID 66 (V): HA 4.267 4.267 4.119 0.148 RESID 66 (V): C 176.000 176.000 175.859 0.141 RESID 66 (V): CA 63.190 63.190 63.707 -0.517 RESID 66 (V): CB 32.430 32.430 32.674 -0.244 RESID 66 (V): H 9.431 9.431 9.150 0.281 RESID 67 (L): N 119.700 119.700 119.139 0.561 RESID 67 (L): HA 4.639 4.639 4.712 -0.073 RESID 67 (L): C 174.400 174.400 173.708 0.692 RESID 67 (L): CA 55.100 55.100 54.592 0.508 RESID 67 (L): CB 46.020 46.020 46.046 -0.026 RESID 67 (L): H 7.625 7.625 7.493 0.132 RESID 68 (Y): N 126.330 126.330 127.475 -1.145 RESID 68 (Y): HA 5.850 5.850 5.124 0.726 RESID 68 (Y): C 173.460 173.460 172.997 0.463 RESID 68 (Y): CA 54.660 54.660 56.301 -1.641 RESID 68 (Y): CB 38.140 38.140 40.563 -2.424 RESID 68 (Y): H 9.086 9.086 8.864 0.222 RESID 69 (R): N 127.440 127.440 129.586 -2.146 RESID 69 (R): HA 4.860 4.860 5.001 -0.141 RESID 69 (R): C 173.030 173.030 174.282 -1.252 RESID 69 (R): CA 54.430 54.430 54.545 -0.115 RESID 69 (R): CB 35.030 35.030 32.876 2.154 RESID 69 (R): H 9.569 9.569 9.354 0.215 RESID 70 (K): N 122.850 122.850 127.878 -5.028 RESID 70 (K): HA 5.005 5.005 5.050 -0.045 RESID 70 (K): C 175.830 175.830 174.630 1.200 RESID 70 (K): CA 54.690 54.690 55.066 -0.376 RESID 70 (K): CB 36.040 36.040 35.627 0.413 RESID 70 (K): H 8.612 8.612 9.035 -0.423 RESID 71 (Y): N 129.420 129.420 124.883 4.537 RESID 71 (Y): HA 5.302 5.302 5.299 0.003 RESID 71 (Y): C 175.710 175.710 175.358 0.352 RESID 71 (Y): CA 56.960 56.960 56.207 0.753 RESID 71 (Y): CB 40.330 40.330 41.678 -1.348 RESID 71 (Y): H 9.762 9.762 9.352 0.410 RESID 72 (T): N 119.820 119.820 121.326 -1.506 RESID 72 (T): HA 4.707 4.707 4.684 0.023 RESID 72 (T): C 173.860 173.860 173.471 0.389 RESID 72 (T): CA 63.250 63.250 62.637 0.613 RESID 72 (T): CB 69.370 69.370 69.372 -0.002 RESID 72 (T): H 8.845 8.845 9.349 -0.504 RESID 73 (L): N 125.420 125.420 128.223 -2.803 RESID 73 (L): HA 5.129 5.129 5.375 -0.246 RESID 73 (L): C 175.760 175.760 175.686 0.074 RESID 73 (L): CA 54.080 54.080 53.748 0.332 RESID 73 (L): CB 45.350 45.350 43.507 1.843 RESID 73 (L): H 8.929 8.929 9.435 -0.506 RESID 74 (E): N 120.090 120.090 123.275 -3.185 RESID 74 (E): HA 5.214 5.214 4.862 0.352 RESID 74 (E): C 175.400 175.400 175.526 -0.126 RESID 74 (E): CA 55.740 55.740 54.977 0.763 RESID 74 (E): CB 33.040 33.040 31.125 1.915 RESID 74 (E): H 8.311 8.311 8.876 -0.565 RESID 75 (K): N 124.230 124.230 127.140 -2.910 RESID 75 (K): HA 4.473 4.473 4.394 0.079 RESID 75 (K): C 175.380 175.380 175.438 -0.058 RESID 75 (K): CA 57.060 57.060 54.444 2.616 RESID 75 (K): CB 35.740 35.740 31.249 4.491 RESID 75 (K): H 8.691 8.691 9.049 -0.358 RESID 76 (E): N 127.760 127.760 121.515 6.245 RESID 76 (E): HA 3.903 3.903 3.905 -0.002 RESID 76 (E): C 176.190 176.190 176.170 0.020 RESID 76 (E): CA 57.450 57.450 57.346 0.104 RESID 76 (E): CB 27.830 27.830 28.404 -0.574 RESID 76 (E): H 9.556 9.556 8.264 1.292 RESID 77 (G): N 106.560 106.560 106.186 0.374 RESID 77 (G): C 174.320 174.320 173.968 0.352 RESID 77 (G): CA 45.640 45.640 45.114 0.526 RESID 77 (G): H 8.928 8.928 9.069 -0.141 RESID 78 (K): N 121.600 121.600 123.344 -1.744 RESID 78 (K): HA 4.585 4.585 4.491 0.094 RESID 78 (K): C 175.240 175.240 174.858 0.382 RESID 78 (K): CA 55.380 55.380 55.393 -0.013 RESID 78 (K): CB 33.490 33.490 33.295 0.195 RESID 78 (K): H 8.015 8.015 7.519 0.496 RESID 79 (K): N 120.990 120.990 122.801 -1.811 RESID 79 (K): HA 5.199 5.199 5.043 0.156 RESID 79 (K): C 176.150 176.150 175.097 1.053 RESID 79 (K): CA 55.070 55.070 53.905 1.165 RESID 79 (K): CB 35.080 35.080 35.725 -0.645 RESID 79 (K): H 8.438 8.438 8.397 0.041 RESID 80 (G): N 107.840 107.840 108.386 -0.546 RESID 80 (G): C 170.430 170.430 171.597 -1.167 RESID 80 (G): CA 45.260 45.260 45.319 -0.059 RESID 80 (G): H 8.391 8.391 8.153 0.238 RESID 81 (I): N 120.670 120.670 118.517 2.153 RESID 81 (I): HA 5.282 5.282 4.979 0.303 RESID 81 (I): C 175.210 175.210 174.495 0.715 RESID 81 (I): CA 58.640 58.640 59.758 -1.118 RESID 81 (I): CB 42.420 42.420 41.868 0.552 RESID 81 (I): H 8.623 8.623 8.955 -0.332 RESID 82 (V): N 121.970 121.970 124.247 -2.277 RESID 82 (V): HA 4.714 4.714 4.755 -0.041 RESID 82 (V): C 174.230 174.230 174.686 -0.456 RESID 82 (V): CA 61.010 61.010 61.197 -0.187 RESID 82 (V): CB 35.260 35.260 33.671 1.589 RESID 82 (V): H 8.967 8.967 9.124 -0.157 RESID 83 (H): N 129.690 129.690 128.039 1.651 RESID 83 (H): HA 5.219 5.219 4.908 0.311 RESID 83 (H): C 174.960 174.960 174.074 0.886 RESID 83 (H): CA 55.440 55.440 54.957 0.483 RESID 83 (H): CB 32.240 32.240 30.401 1.839 RESID 83 (H): H 8.960 8.960 9.463 -0.503 RESID 84 (V): N 125.620 125.620 127.950 -2.330 RESID 84 (V): HA 5.126 5.126 4.540 0.586 RESID 84 (V): C 174.590 174.590 174.289 0.301 RESID 84 (V): CA 62.230 62.230 61.934 0.296 RESID 84 (V): CB 34.020 34.020 32.170 1.849 RESID 84 (V): H 9.834 9.834 9.140 0.694 RESID 85 (K): N 125.370 125.370 126.511 -1.141 RESID 85 (K): HA 5.464 5.464 5.286 0.178 RESID 85 (K): C 174.890 174.890 174.815 0.075 RESID 85 (K): CA 54.210 54.210 53.582 0.628 RESID 85 (K): CB 36.430 36.430 35.968 0.462 RESID 85 (K): H 9.517 9.517 9.124 0.393 RESID 86 (L): N 123.830 123.830 124.699 -0.869 RESID 86 (L): HA 5.147 5.147 4.714 0.433 RESID 86 (L): C 174.760 174.760 175.237 -0.477 RESID 86 (L): CA 54.210 54.210 54.032 0.178 RESID 86 (L): CB 44.830 44.830 42.867 1.963 RESID 86 (L): H 8.400 8.400 9.132 -0.732 RESID 87 (R): N 128.610 128.610 125.503 3.107 RESID 87 (R): HA 5.473 5.473 5.030 0.443 RESID 87 (R): C 176.130 176.130 174.673 1.457 RESID 87 (R): CA 54.970 54.970 54.711 0.259 RESID 87 (R): CB 34.230 34.230 33.453 0.777 RESID 87 (R): H 9.647 9.647 9.118 0.529 RESID 88 (K): N 122.810 122.810 127.499 -4.689 RESID 88 (K): HA 4.138 4.138 3.739 0.399 RESID 88 (K): C 174.890 174.890 175.254 -0.364 RESID 88 (K): CA 56.330 56.330 55.224 1.106 RESID 88 (K): CB 34.310 34.310 33.120 1.190 RESID 88 (K): H 8.510 8.510 8.791 -0.281 RESID 89 (I): N 120.880 120.880 129.734 -8.854 RESID 89 (I): HA 4.631 4.631 4.305 0.326 RESID 89 (I): C 176.400 176.400 174.499 1.901 RESID 89 (I): CA 60.670 60.670 60.847 -0.177 RESID 89 (I): CB 36.720 36.720 38.328 -1.608 RESID 89 (I): H 7.470 7.470 7.761 -0.291 RESID 90 (T): N 116.610 116.610 122.827 -6.217 RESID 90 (T): HA 4.700 4.700 4.686 0.014 RESID 90 (T): CA 59.100 59.100 59.742 -0.643 RESID 90 (T): CB 72.600 72.600 71.240 1.360 RESID 90 (T): H 7.701 7.701 8.112 -0.411 RESID 91 (E): HA 4.030 4.030 4.270 -0.240 RESID 91 (E): C 177.100 177.100 177.229 -0.129 RESID 91 (E): CA 59.640 59.640 57.909 1.731 RESID 91 (E): CB 29.050 29.050 29.672 -0.622 RESID 92 (N): N 113.650 113.650 117.811 -4.161 RESID 92 (N): HA 4.700 4.700 4.675 0.025 RESID 92 (N): C 174.100 174.100 174.026 0.074 RESID 92 (N): CA 53.490 53.490 53.084 0.406 RESID 92 (N): CB 39.270 39.270 39.271 -0.001 RESID 92 (N): H 7.915 7.915 8.031 -0.116 RESID 93 (C): N 120.190 120.190 123.489 -3.299 RESID 93 (C): HA 5.076 5.076 5.011 0.065 RESID 93 (C): CA 52.610 52.610 55.180 -2.570 RESID 93 (C): CB 42.090 42.090 27.248 14.842 RESID 93 (C): H 7.514 7.514 8.086 -0.572 RESID 94 (P): HA 4.790 4.790 4.866 -0.076 RESID 95 (P): HA 4.500 4.500 4.462 0.038 RESID 95 (P): C 177.770 177.770 176.844 0.926 RESID 95 (P): CA 62.740 62.740 62.725 0.015 RESID 95 (P): CB 32.100 32.100 32.230 -0.130 RESID 96 (V): N 123.600 123.600 119.976 3.624 RESID 96 (V): HA 3.947 3.947 4.154 -0.207 RESID 96 (V): C 175.780 175.780 175.753 0.027 RESID 96 (V): CA 62.100 62.100 61.881 0.219 RESID 96 (V): CB 32.580 32.580 33.001 -0.421 RESID 96 (V): H 9.071 9.071 8.364 0.707 RESID 97 (D): N 125.400 125.400 123.206 2.194 RESID 97 (D): HA 4.670 4.670 4.812 -0.142 RESID 97 (D): C 175.410 175.410 175.455 -0.045 RESID 97 (D): CA 54.010 54.010 53.212 0.798 RESID 97 (D): CB 41.580 41.580 43.142 -1.562 RESID 97 (D): H 8.313 8.313 8.480 -0.167 RESID 98 (G): N 108.310 108.310 107.830 0.480 RESID 98 (G): C 173.140 173.140 172.722 0.418 RESID 98 (G): CA 45.270 45.270 44.932 0.338 RESID 98 (G): H 7.838 7.838 8.219 -0.381 RESID 99 (N): N 120.050 120.050 119.649 0.401 RESID 99 (N): HA 5.182 5.182 4.472 0.710 RESID 99 (N): C 174.700 174.700 175.258 -0.558 RESID 99 (N): CA 53.120 53.120 53.785 -0.665 RESID 99 (N): CB 39.360 39.360 39.036 0.324 RESID 99 (N): H 8.685 8.685 8.360 0.325 RESID 100 (R): N 121.100 121.100 125.358 -4.258 RESID 100 (R): HA 4.909 4.909 4.759 0.150 RESID 100 (R): C 176.930 176.930 176.034 0.896 RESID 100 (R): CA 55.810 55.810 55.373 0.437 RESID 100 (R): CB 31.710 31.710 31.187 0.523 RESID 100 (R): H 8.502 8.502 8.124 0.378 RESID 101 (C): N 121.180 121.180 124.455 -3.275 RESID 101 (C): HA 4.706 4.706 4.395 0.311 RESID 101 (C): CA 55.270 55.270 58.495 -3.225 RESID 101 (C): H 8.607 8.607 8.829 -0.222 RESID 102 (S): HA 4.565 4.565 4.516 0.049 RESID 102 (S): C 174.220 174.220 173.905 0.315 RESID 102 (S): CA 57.900 57.900 58.249 -0.349 RESID 102 (S): CB 63.700 63.700 61.619 2.081 RESID 103 (V): N 122.910 122.910 124.200 -1.290 RESID 103 (V): HA 4.222 4.222 4.060 0.162 RESID 103 (V): C 175.070 175.070 175.291 -0.221 RESID 103 (V): CA 62.440 62.440 63.044 -0.604 RESID 103 (V): H 8.332 8.332 8.214 0.118 RESID 104 (L): N 125.940 125.940 127.727 -1.787 RESID 104 (L): HA 4.413 4.413 4.842 -0.429 RESID 104 (L): C 177.220 177.220 175.500 1.720 RESID 104 (L): CA 55.930 55.930 55.455 0.475 RESID 104 (L): CB 42.890 42.890 44.264 -1.375 RESID 104 (L): H 8.831 8.831 9.547 -0.716 RESID 105 (E): N 120.540 120.540 118.059 2.481 RESID 105 (E): HA 4.411 4.411 4.528 -0.117 RESID 105 (E): C 175.400 175.400 176.250 -0.850 RESID 105 (E): CA 55.890 55.890 55.724 0.166 RESID 105 (E): CB 30.460 30.460 31.844 -1.384 RESID 105 (E): H 8.070 8.070 7.662 0.408 RESID 106 (F): N 124.060 124.060 123.091 0.969 RESID 106 (F): HA 4.061 4.061 4.039 0.022 RESID 106 (F): C 175.880 175.880 176.573 -0.693 RESID 106 (F): CA 62.120 62.120 62.656 -0.536 RESID 106 (F): CB 39.670 39.670 39.381 0.289 RESID 106 (F): H 8.666 8.666 9.031 -0.365 RESID 107 (E): N 117.290 117.290 118.882 -1.592 RESID 107 (E): HA 3.886 3.886 3.877 0.009 RESID 107 (E): C 178.050 178.050 178.801 -0.751 RESID 107 (E): CA 59.360 59.360 59.709 -0.349 RESID 107 (E): CB 29.330 29.330 29.400 -0.070 RESID 107 (E): H 8.932 8.932 8.736 0.196 RESID 108 (R): N 117.240 117.240 118.115 -0.875 RESID 108 (R): HA 4.308 4.308 4.142 0.166 RESID 108 (R): C 177.930 177.930 178.865 -0.935 RESID 108 (R): CA 57.120 57.120 57.641 -0.521 RESID 108 (R): CB 31.110 31.110 29.553 1.557 RESID 108 (R): H 7.533 7.533 7.798 -0.265 RESID 109 (D): N 120.040 120.040 121.707 -1.667 RESID 109 (D): HA 4.600 4.600 4.341 0.259 RESID 109 (D): C 177.980 177.980 178.660 -0.680 RESID 109 (D): CA 56.810 56.810 58.187 -1.377 RESID 109 (D): CB 41.500 41.500 40.474 1.026 RESID 109 (D): H 8.295 8.295 8.164 0.131 RESID 110 (I): N 118.710 118.710 120.038 -1.328 RESID 110 (I): HA 3.794 3.794 3.544 0.250 RESID 110 (I): C 176.740 176.740 176.881 -0.141 RESID 110 (I): CA 61.850 61.850 63.466 -1.616 RESID 110 (I): CB 37.030 37.030 37.639 -0.609 RESID 110 (I): H 8.081 8.081 8.061 0.020 RESID 111 (E): N 121.140 121.140 120.103 1.037 RESID 111 (E): HA 3.962 3.962 3.846 0.116 RESID 111 (E): C 177.400 177.400 178.831 -1.431 RESID 111 (E): CA 59.600 59.600 59.902 -0.302 RESID 111 (E): CB 29.300 29.300 29.336 -0.036 RESID 111 (E): H 7.558 7.558 7.955 -0.397 RESID 112 (C): N 117.380 117.380 119.695 -2.315 RESID 112 (C): HA 4.103 4.103 4.226 -0.123 RESID 112 (C): C 176.570 176.570 177.233 -0.663 RESID 112 (C): CA 59.290 59.290 62.781 -3.491 RESID 112 (C): CB 41.910 41.910 26.313 15.597 RESID 112 (C): H 7.739 7.739 8.283 -0.544 RESID 113 (I): N 118.520 118.520 120.953 -2.433 RESID 113 (I): HA 3.833 3.833 3.746 0.087 RESID 113 (I): C 177.220 177.220 178.201 -0.981 RESID 113 (I): CA 63.410 63.410 63.420 -0.010 RESID 113 (I): CB 37.430 37.430 36.505 0.925 RESID 113 (I): H 7.682 7.682 8.076 -0.394 RESID 114 (V): N 120.390 120.390 120.736 -0.346 RESID 114 (V): HA 3.468 3.468 3.527 -0.059 RESID 114 (V): C 177.970 177.970 178.323 -0.353 RESID 114 (V): CA 67.960 67.960 66.996 0.964 RESID 114 (V): CB 31.730 31.730 30.861 0.869 RESID 114 (V): H 7.765 7.765 8.457 -0.692 RESID 115 (K): N 118.840 118.840 119.195 -0.355 RESID 115 (K): HA 4.129 4.129 4.332 -0.203 RESID 115 (K): C 178.870 178.870 178.930 -0.060 RESID 115 (K): CA 59.300 59.300 59.279 0.021 RESID 115 (K): CB 31.910 31.910 32.115 -0.205 RESID 115 (K): H 8.314 8.314 8.444 -0.130 RESID 116 (A): N 121.000 121.000 123.740 -2.740 RESID 116 (A): HA 4.226 4.226 4.138 0.088 RESID 116 (A): C 181.600 181.600 179.526 2.074 RESID 116 (A): CA 55.320 55.320 54.866 0.454 RESID 116 (A): CB 18.650 18.650 18.388 0.262 RESID 116 (A): H 7.427 7.427 7.520 -0.093 RESID 117 (I): N 120.090 120.090 118.901 1.189 RESID 117 (I): HA 3.313 3.313 3.436 -0.123 RESID 117 (I): C 177.630 177.630 177.876 -0.246 RESID 117 (I): CA 66.510 66.510 65.679 0.831 RESID 117 (I): CB 37.860 37.860 37.549 0.311 RESID 117 (I): H 8.121 8.121 7.894 0.227 RESID 118 (E): N 119.300 119.300 119.559 -0.259 RESID 118 (E): HA 3.886 3.886 3.998 -0.112 RESID 118 (E): C 179.850 179.850 179.435 0.415 RESID 118 (E): CA 60.760 60.760 60.031 0.730 RESID 118 (E): CB 29.650 29.650 29.303 0.347 RESID 118 (E): H 8.657 8.657 8.441 0.216 RESID 119 (E): N 119.080 119.080 119.677 -0.597 RESID 119 (E): HA 4.068 4.068 4.149 -0.081 RESID 119 (E): C 178.670 178.670 178.969 -0.299 RESID 119 (E): CA 59.390 59.390 59.128 0.262 RESID 119 (E): CB 29.720 29.720 29.646 0.074 RESID 119 (E): H 8.596 8.596 8.413 0.183 RESID 120 (C): N 117.950 117.950 119.881 -1.931 RESID 120 (C): HA 4.442 4.442 4.505 -0.063 RESID 120 (C): C 177.280 177.280 177.435 -0.155 RESID 120 (C): CA 58.480 58.480 62.491 -4.011 RESID 120 (C): CB 39.420 39.420 26.169 13.251 RESID 120 (C): H 7.686 7.686 7.981 -0.295 RESID 121 (L): N 118.000 118.000 120.590 -2.590 RESID 121 (L): HA 4.021 4.021 4.263 -0.242 RESID 121 (L): C 179.010 179.010 179.243 -0.233 RESID 121 (L): CA 57.670 57.670 57.612 0.058 RESID 121 (L): CB 41.380 41.380 41.821 -0.441 RESID 121 (L): H 8.194 8.194 8.369 -0.175 RESID 122 (A): N 119.940 119.940 120.031 -0.091 RESID 122 (A): HA 4.226 4.226 4.250 -0.024 RESID 122 (A): C 179.040 179.040 178.945 0.095 RESID 122 (A): CA 54.160 54.160 53.823 0.337 RESID 122 (A): CB 18.880 18.880 18.651 0.229 RESID 122 (A): H 7.974 7.974 8.077 -0.103 RESID 123 (K): N 117.940 117.940 118.607 -0.667 RESID 123 (K): HA 4.191 4.191 4.077 0.114 RESID 123 (K): C 177.770 177.770 176.806 0.964 RESID 123 (K): CA 57.710 57.710 57.916 -0.206 RESID 123 (K): CB 32.570 32.570 32.994 -0.424 RESID 123 (K): H 7.774 7.774 8.168 -0.394 RESID 124 (G): N 107.510 107.510 105.954 1.556 RESID 124 (G): C 174.290 174.290 173.195 1.095 RESID 124 (G): CA 46.060 46.060 44.582 1.478 RESID 124 (G): H 8.084 8.084 7.743 0.341 RESID 125 (E): N 120.170 120.170 121.249 -1.079 RESID 125 (E): HA 4.318 4.318 4.052 0.266 RESID 125 (E): C 176.940 176.940 174.424 2.516 RESID 125 (E): CA 56.780 56.780 56.258 0.522 RESID 125 (E): CB 30.760 30.760 27.521 3.239 RESID 125 (E): H 7.997 7.997 8.525 -0.528 RESID 126 (L): N 122.210 122.210 120.435 1.775 RESID 126 (L): HA 4.310 4.310 4.567 -0.257 RESID 126 (L): C 177.320 177.320 174.477 2.843 RESID 126 (L): CA 55.940 55.940 55.549 0.391 RESID 126 (L): CB 42.540 42.540 43.839 -1.299 RESID 126 (L): H 8.218 8.218 7.673 0.545 RESID 127 (N): N 119.250 119.250 124.244 -4.994 RESID 127 (N): HA 4.694 4.694 4.860 -0.166 RESID 127 (N): C 175.720 175.720 173.914 1.806 RESID 127 (N): CA 53.930 53.930 53.636 0.294 RESID 127 (N): CB 38.970 38.970 40.260 -1.290 RESID 127 (N): H 8.445 8.445 9.416 -0.971 RESID 128 (S): N 116.060 116.060 117.116 -1.056 RESID 128 (S): HA 4.373 4.373 4.093 0.280 RESID 128 (S): C 174.830 174.830 173.554 1.276 RESID 128 (S): CA 59.120 59.120 59.668 -0.548 RESID 128 (S): CB 63.830 63.830 62.831 0.999 RESID 128 (S): H 8.182 8.182 8.847 -0.665 RESID 129 (K): N 122.520 122.520 125.821 -3.301 RESID 129 (K): HA 4.358 4.358 4.478 -0.120 RESID 129 (K): C 176.750 176.750 175.035 1.715 RESID 129 (K): CA 56.710 56.710 56.701 0.009 RESID 129 (K): CB 32.760 32.760 33.034 -0.274 RESID 129 (K): H 8.154 8.154 8.540 -0.386 RESID 130 (L): N 122.340 122.340 126.228 -3.888 RESID 130 (L): HA 4.328 4.328 4.710 -0.382 RESID 130 (L): C 177.430 177.430 175.525 1.905 RESID 130 (L): CA 57.430 57.430 52.106 5.324 RESID 130 (L): CB 42.380 42.380 46.004 -3.624 RESID 130 (L): H 8.070 8.070 8.331 -0.261 RESID 131 (E): N 121.450 121.450 120.055 1.395 RESID 131 (E): HA 4.295 4.295 4.304 -0.009 RESID 131 (E): C 176.920 176.920 175.880 1.040 RESID 131 (E): CA 56.690 56.690 56.402 0.288 RESID 131 (E): CB 30.380 30.380 29.634 0.746 RESID 131 (E): H 8.250 8.250 8.560 -0.310 RESID 132 (G): N 109.900 109.900 109.475 0.425 RESID 132 (G): C 173.770 173.770 173.386 0.384 RESID 132 (G): CA 45.290 45.290 44.726 0.564 RESID 132 (G): H 8.334 8.334 8.388 -0.054 RESID 133 (K): N 121.920 121.920 121.482 0.438 RESID 133 (K): HA 4.664 4.664 4.847 -0.183 RESID 133 (K): CA 54.150 54.150 53.104 1.046 RESID 133 (K): CB 32.710 32.710 33.503 -0.793 RESID 133 (K): H 8.037 8.037 9.163 -1.126 RESID 134 (P): HA 4.451 4.451 4.450 0.001 RESID 134 (P): C 176.670 176.670 175.822 0.848 RESID 134 (P): CA 62.940 62.940 63.151 -0.211 RESID 134 (P): CB 31.890 31.890 32.114 -0.224 RESID 135 (I): N 122.710 122.710 125.822 -3.112 RESID 135 (I): HA 4.428 4.428 4.318 0.110 RESID 135 (I): CA 58.770 58.770 56.717 2.054 RESID 135 (I): CB 38.640 38.640 38.691 -0.051 RESID 135 (I): H 8.227 8.227 7.984 0.243 RESID 136 (P): HA 4.372 4.372 4.341 0.031 RESID 136 (P): C 176.330 176.330 176.091 0.239 RESID 136 (P): CA 63.250 63.250 62.408 0.842 RESID 136 (P): CB 32.010 32.010 32.231 -0.221 RESID 137 (N): HA 4.941 4.941 4.568 0.373 RESID 137 (N): CA 51.270 51.270 53.193 -1.923 RESID 137 (N): CB 38.670 38.670 37.559 1.111 RESID 137 (N): H 8.383 8.383 8.365 0.018 RESID 138 (P): HA 4.404 4.404 4.381 0.023 RESID 138 (P): C 177.210 177.210 175.793 1.417 RESID 138 (P): CA 63.310 63.310 63.075 0.235 RESID 138 (P): CB 32.100 32.100 32.274 -0.174 RESID 139 (L): N 119.860 119.860 116.399 3.461 RESID 139 (L): HA 4.301 4.301 4.044 0.257 RESID 139 (L): C 177.640 177.640 176.248 1.392 RESID 139 (L): CA 55.610 55.610 55.206 0.404 RESID 139 (L): CB 41.540 41.540 40.624 0.916 RESID 139 (L): H 8.096 8.096 7.740 0.356 RESID 140 (L): N 121.040 121.040 125.093 -4.053 RESID 140 (L): HA 4.315 4.315 4.475 -0.160 RESID 140 (L): C 177.840 177.840 177.051 0.789 RESID 140 (L): CA 55.370 55.370 54.880 0.490 RESID 140 (L): CB 42.390 42.390 40.042 2.348 RESID 140 (L): H 7.749 7.749 8.476 -0.727 RESID 141 (G): N 108.960 108.960 109.982 -1.022 RESID 141 (G): C 174.380 174.380 174.743 -0.363 RESID 141 (G): CA 45.650 45.650 45.219 0.431 RESID 141 (G): H 8.231 8.231 8.112 0.119 RESID 142 (L): N 121.470 121.470 121.077 0.393 RESID 142 (L): HA 4.336 4.336 4.096 0.240 RESID 142 (L): C 177.390 177.390 174.670 2.720 RESID 142 (L): CA 55.630 55.630 55.230 0.400 RESID 142 (L): CB 42.600 42.600 41.483 1.117 RESID 142 (L): H 8.004 8.004 8.041 -0.037 RESID 143 (D): N 120.770 120.770 126.602 -5.832 RESID 143 (D): HA 4.673 4.673 4.973 -0.300 RESID 143 (D): C 176.870 176.870 174.625 2.245 RESID 143 (D): CA 54.400 54.400 53.865 0.535 RESID 143 (D): CB 41.170 41.170 43.568 -2.398 RESID 143 (D): H 8.380 8.380 8.301 0.079 RESID 144 (S): N 116.820 116.820 118.533 -1.713 RESID 144 (S): HA 4.413 4.413 4.909 -0.496 RESID 144 (S): C 175.300 175.300 174.108 1.192 RESID 144 (S): CA 59.190 59.190 58.313 0.877 RESID 144 (S): CB 63.770 63.770 64.876 -1.105 RESID 144 (S): H 8.298 8.298 8.688 -0.390 RESID 145 (T): N 114.870 114.870 119.695 -4.825 RESID 145 (T): HA 4.419 4.419 4.331 0.088 RESID 145 (T): C 175.070 175.070 174.061 1.009 RESID 145 (T): CA 62.880 62.880 63.407 -0.527 RESID 145 (T): CB 69.710 69.710 68.505 1.205 RESID 145 (T): H 8.208 8.208 8.584 -0.376 RESID 146 (R): N 122.450 122.450 127.313 -4.863 RESID 146 (R): HA 4.382 4.382 4.438 -0.056 RESID 146 (R): C 176.570 176.570 174.931 1.639 RESID 146 (R): CA 56.350 56.350 56.044 0.306 RESID 146 (R): CB 30.620 30.620 32.914 -2.294 RESID 146 (R): H 8.122 8.122 8.035 0.087 RESID 147 (T): N 113.830 113.830 120.953 -7.123 RESID 147 (T): HA 4.400 4.400 4.507 -0.107 RESID 147 (T): C 175.200 175.200 174.870 0.330 RESID 147 (T): CA 62.110 62.110 62.467 -0.357 RESID 147 (T): CB 69.950 69.950 68.621 1.329 RESID 147 (T): H 8.039 8.039 8.595 -0.556 N HA C CA CB H RESID 3 (Y): -6.615 0.318 0.268 0.308 1.312 -0.594 RESID 4 (D): -2.696 0.383 0.884 0.059 1.508 -0.053 RESID 5 (V): -5.548 -0.074 0.672 1.303 -2.183 -0.330 RESID 6 (V): -2.165 -0.119 0.101 1.095 1.162 0.299 RESID 7 (I): -1.951 -0.137 1.260 1.742 -0.530 0.097 RESID 8 (I): -3.136 0.105 ----- 0.693 2.082 0.390 RESID 9 (P): ----- -0.280 -1.462 -0.183 -1.028 ----- RESID 10 (E): 0.284 0.109 -0.289 0.177 0.661 0.181 RESID 11 (S): -2.588 -0.095 -0.408 -0.933 1.306 0.318 RESID 12 (F): -2.693 0.236 1.130 1.369 1.654 0.079 RESID 13 (H): -2.927 -0.107 1.053 1.191 -2.793 0.194 RESID 14 (R): 0.855 -0.258 0.361 1.621 -0.136 -0.392 RESID 15 (F): -4.693 0.219 -0.957 -1.693 1.547 -0.411 RESID 16 (D): -5.624 -0.016 -0.445 -2.117 -0.538 -0.056 RESID 17 (K): 2.969 -0.134 0.175 -0.104 -1.472 0.016 RESID 18 (H): 2.875 -0.464 1.494 1.350 -0.411 0.381 RESID 19 (N): 0.502 -0.108 0.776 1.536 -2.338 0.511 RESID 20 (M): 2.939 0.472 2.623 -0.474 3.115 0.005 RESID 21 (E): 4.114 -0.346 2.249 2.466 -1.310 0.926 RESID 22 (H): -6.522 -0.889 1.029 1.406 -0.017 -0.223 RESID 23 (I): -4.352 -0.148 0.830 2.510 -1.062 -0.267 RESID 24 (C): -2.153 -0.071 ----- -3.217 13.647 0.433 RESID 25 (P): ----- 0.096 ----- ----- ----- ----- RESID 26 (P): ----- 0.320 -0.496 -0.645 0.326 ----- RESID 27 (M): -3.270 0.286 -0.335 -2.304 0.012 0.073 RESID 28 (V): -0.269 -0.097 1.000 -0.109 0.204 0.108 RESID 29 (I): 3.900 -0.139 2.049 0.440 -2.694 0.140 RESID 30 (G): -1.554 ----- 1.420 1.513 ----- -0.311 RESID 31 (D): 1.584 -0.443 0.700 1.606 -1.542 1.205 RESID 32 (R): -3.600 0.225 1.917 -1.821 1.794 1.632 RESID 33 (S): -5.497 -0.132 -0.812 0.415 -0.102 -0.381 RESID 34 (Y): -0.858 -0.170 -0.490 0.161 0.036 0.316 RESID 35 (D): -3.034 -0.155 1.328 0.579 0.057 -0.096 RESID 36 (I): 0.143 -0.055 0.473 -0.835 -1.152 0.078 RESID 37 (A): -0.745 -0.239 0.077 0.258 -0.235 0.211 RESID 38 (M): -2.139 0.268 0.544 -1.470 -1.608 0.081 RESID 39 (E): -0.850 0.087 1.753 0.244 -0.627 0.033 RESID 40 (I): 1.417 -0.266 0.241 0.425 -1.453 -0.007 RESID 41 (V): 0.177 -0.130 1.418 0.790 -0.005 0.214 RESID 42 (N): 1.148 0.122 0.465 -0.953 -0.988 -0.004 RESID 43 (G): 2.827 ----- -0.589 0.277 ----- 0.241 RESID 44 (V): 0.353 -0.104 -0.690 0.692 0.137 0.505 RESID 45 (D): -0.899 -0.048 -1.895 0.535 1.845 -0.651 RESID 46 (R): -3.520 -0.189 0.898 0.548 -0.257 -0.254 RESID 47 (V): -1.462 0.204 0.942 -0.517 -0.134 0.127 RESID 48 (I): 2.389 -0.073 0.331 0.955 -0.804 0.245 RESID 49 (K): -3.085 -0.105 0.470 1.087 0.540 -0.303 RESID 50 (A): -1.639 -0.121 1.763 0.355 0.176 -0.014 RESID 51 (S): -0.968 -0.393 -0.809 0.498 -0.718 -0.243 RESID 52 (F): -2.494 0.103 0.278 -0.100 0.547 -0.274 RESID 53 (N): -1.917 0.062 0.979 1.834 -1.081 -0.678 RESID 54 (A): -2.703 0.136 0.103 1.199 2.549 0.248 RESID 55 (S): -3.662 0.023 -0.589 -0.375 0.446 -0.372 RESID 56 (V): -5.174 0.298 -1.768 -0.808 1.742 -0.125 RESID 57 (E): -3.972 -0.125 -0.764 -0.142 1.747 -1.029 RESID 58 (E): -1.189 0.196 -0.259 -0.176 -0.186 -0.164 RESID 59 (L): 1.111 -0.039 0.000 0.426 -0.220 -0.675 RESID 60 (E): 0.737 -0.184 1.808 2.267 -0.724 -0.095 RESID 61 (G): 8.920 ----- 0.900 0.514 ----- 0.144 RESID 62 (E): 2.646 0.308 -0.648 -0.779 0.530 0.988 RESID 63 (D): 0.783 -0.007 1.460 0.773 -0.019 -0.256 RESID 64 (C): -1.580 0.007 -0.788 -1.188 14.718 -0.335 RESID 65 (D): -1.384 0.119 -0.164 -0.185 -0.533 0.007 RESID 66 (V): -0.971 0.148 0.141 -0.517 -0.244 0.281 RESID 67 (L): 0.561 -0.073 0.692 0.508 -0.026 0.132 RESID 68 (Y): -1.145 0.726 0.463 -1.641 -2.424 0.222 RESID 69 (R): -2.146 -0.141 -1.252 -0.115 2.154 0.215 RESID 70 (K): -5.028 -0.045 1.200 -0.376 0.413 -0.423 RESID 71 (Y): 4.537 0.003 0.352 0.753 -1.348 0.410 RESID 72 (T): -1.506 0.023 0.389 0.613 -0.002 -0.504 RESID 73 (L): -2.803 -0.246 0.074 0.332 1.843 -0.506 RESID 74 (E): -3.185 0.352 -0.126 0.763 1.915 -0.565 RESID 75 (K): -2.910 0.079 -0.058 2.616 4.491 -0.358 RESID 76 (E): 6.245 -0.002 0.020 0.104 -0.574 1.292 RESID 77 (G): 0.374 ----- 0.352 0.526 ----- -0.141 RESID 78 (K): -1.744 0.094 0.382 -0.013 0.195 0.496 RESID 79 (K): -1.811 0.156 1.053 1.165 -0.645 0.041 RESID 80 (G): -0.546 ----- -1.167 -0.059 ----- 0.238 RESID 81 (I): 2.153 0.303 0.715 -1.118 0.552 -0.332 RESID 82 (V): -2.277 -0.041 -0.456 -0.187 1.589 -0.157 RESID 83 (H): 1.651 0.311 0.886 0.483 1.839 -0.503 RESID 84 (V): -2.330 0.586 0.301 0.296 1.849 0.694 RESID 85 (K): -1.141 0.178 0.075 0.628 0.462 0.393 RESID 86 (L): -0.869 0.433 -0.477 0.178 1.963 -0.732 RESID 87 (R): 3.107 0.443 1.457 0.259 0.777 0.529 RESID 88 (K): -4.689 0.399 -0.364 1.106 1.190 -0.281 RESID 89 (I): -8.854 0.326 1.901 -0.177 -1.608 -0.291 RESID 90 (T): -6.217 0.014 ----- -0.643 1.360 -0.411 RESID 91 (E): ----- -0.240 -0.129 1.731 -0.622 ----- RESID 92 (N): -4.161 0.025 0.074 0.406 -0.001 -0.116 RESID 93 (C): -3.299 0.065 ----- -2.570 14.842 -0.572 RESID 94 (P): ----- -0.076 ----- ----- ----- ----- RESID 95 (P): ----- 0.038 0.926 0.015 -0.130 ----- RESID 96 (V): 3.624 -0.207 0.027 0.219 -0.421 0.707 RESID 97 (D): 2.194 -0.142 -0.045 0.798 -1.562 -0.167 RESID 98 (G): 0.480 ----- 0.418 0.338 ----- -0.381 RESID 99 (N): 0.401 0.710 -0.558 -0.665 0.324 0.325 RESID 100 (R): -4.258 0.150 0.896 0.437 0.523 0.378 RESID 101 (C): -3.275 0.311 ----- -3.225 ----- -0.222 RESID 102 (S): ----- 0.049 0.315 -0.349 2.081 ----- RESID 103 (V): -1.290 0.162 -0.221 -0.604 ----- 0.118 RESID 104 (L): -1.787 -0.429 1.720 0.475 -1.375 -0.716 RESID 105 (E): 2.481 -0.117 -0.850 0.166 -1.384 0.408 RESID 106 (F): 0.969 0.022 -0.693 -0.536 0.289 -0.365 RESID 107 (E): -1.592 0.009 -0.751 -0.349 -0.070 0.196 RESID 108 (R): -0.875 0.166 -0.935 -0.521 1.557 -0.265 RESID 109 (D): -1.667 0.259 -0.680 -1.377 1.026 0.131 RESID 110 (I): -1.328 0.250 -0.141 -1.616 -0.609 0.020 RESID 111 (E): 1.037 0.116 -1.431 -0.302 -0.036 -0.397 RESID 112 (C): -2.315 -0.123 -0.663 -3.491 15.597 -0.544 RESID 113 (I): -2.433 0.087 -0.981 -0.010 0.925 -0.394 RESID 114 (V): -0.346 -0.059 -0.353 0.964 0.869 -0.692 RESID 115 (K): -0.355 -0.203 -0.060 0.021 -0.205 -0.130 RESID 116 (A): -2.740 0.088 2.074 0.454 0.262 -0.093 RESID 117 (I): 1.189 -0.123 -0.246 0.831 0.311 0.227 RESID 118 (E): -0.259 -0.112 0.415 0.730 0.347 0.216 RESID 119 (E): -0.597 -0.081 -0.299 0.262 0.074 0.183 RESID 120 (C): -1.931 -0.063 -0.155 -4.011 13.251 -0.295 RESID 121 (L): -2.590 -0.242 -0.233 0.058 -0.441 -0.175 RESID 122 (A): -0.091 -0.024 0.095 0.337 0.229 -0.103 RESID 123 (K): -0.667 0.114 0.964 -0.206 -0.424 -0.394 RESID 124 (G): 1.556 ----- 1.095 1.478 ----- 0.341 RESID 125 (E): -1.079 0.266 2.516 0.522 3.239 -0.528 RESID 126 (L): 1.775 -0.257 2.843 0.391 -1.299 0.545 RESID 127 (N): -4.994 -0.166 1.806 0.294 -1.290 -0.971 RESID 128 (S): -1.056 0.280 1.276 -0.548 0.999 -0.665 RESID 129 (K): -3.301 -0.120 1.715 0.009 -0.274 -0.386 RESID 130 (L): -3.888 -0.382 1.905 5.324 -3.624 -0.261 RESID 131 (E): 1.395 -0.009 1.040 0.288 0.746 -0.310 RESID 132 (G): 0.425 ----- 0.384 0.564 ----- -0.054 RESID 133 (K): 0.438 -0.183 ----- 1.046 -0.793 -1.126 RESID 134 (P): ----- 0.001 0.848 -0.211 -0.224 ----- RESID 135 (I): -3.112 0.110 ----- 2.054 -0.051 0.243 RESID 136 (P): ----- 0.031 0.239 0.842 -0.221 ----- RESID 137 (N): ----- 0.373 ----- -1.923 1.111 0.018 RESID 138 (P): ----- 0.023 1.417 0.235 -0.174 ----- RESID 139 (L): 3.461 0.257 1.392 0.404 0.916 0.356 RESID 140 (L): -4.053 -0.160 0.789 0.490 2.348 -0.727 RESID 141 (G): -1.022 ----- -0.363 0.431 ----- 0.119 RESID 142 (L): 0.393 0.240 2.720 0.400 1.117 -0.037 RESID 143 (D): -5.832 -0.300 2.245 0.535 -2.398 0.079 RESID 144 (S): -1.713 -0.496 1.192 0.877 -1.105 -0.390 RESID 145 (T): -4.825 0.088 1.009 -0.527 1.205 -0.376 RESID 146 (R): -4.863 -0.056 1.639 0.306 -2.294 0.087 RESID 147 (T): -7.123 -0.107 0.330 -0.357 1.329 -0.556 DATA CS_STAT_INFO N RMS: 3.050 ppm Count: 135 Average Difference: 1.188 +/- 2.819 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 155 Average Difference: -0.005 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 1.062 ppm Count: 136 Average Difference: -0.408 +/- 0.984 ppm DATA CS_STAT_INFO CA RMS: 1.206 ppm Count: 144 Average Difference: -0.147 +/- 1.201 ppm DATA CS_STAT_INFO CB RMS: 3.088 ppm Count: 133 Average Difference: -0.642 +/- 3.032 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 136 Average Difference: 0.045 +/- 0.440 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (K): N 124.740 124.740 125.108 -0.368 RESID 2 (K): HA 4.810 4.810 4.733 0.077 RESID 2 (K): C 173.640 173.640 175.710 -2.070 RESID 2 (K): CA 53.960 53.960 55.860 -1.900 RESID 2 (K): CB 34.850 34.850 34.240 0.610 RESID 2 (K): H 8.620 8.620 8.598 0.022 RESID 3 (Y): N 114.840 114.840 120.387 -5.547 RESID 3 (Y): HA 5.252 5.252 4.883 0.369 RESID 3 (Y): C 174.920 174.920 174.484 0.436 RESID 3 (Y): CA 57.360 57.360 57.058 0.302 RESID 3 (Y): CB 43.170 43.170 42.535 0.635 RESID 3 (Y): H 8.927 8.927 9.444 -0.517 RESID 4 (D): N 119.790 119.790 121.782 -1.992 RESID 4 (D): HA 5.479 5.479 5.047 0.432 RESID 4 (D): C 175.780 175.780 175.079 0.701 RESID 4 (D): CA 52.900 52.900 52.943 -0.043 RESID 4 (D): CB 43.970 43.970 42.306 1.664 RESID 4 (D): H 9.170 9.170 9.129 0.041 RESID 5 (V): N 122.030 122.030 127.042 -5.012 RESID 5 (V): HA 4.722 4.722 4.716 0.006 RESID 5 (V): C 174.520 174.520 173.817 0.703 RESID 5 (V): CA 62.100 62.100 60.938 1.163 RESID 5 (V): CB 31.720 31.720 33.145 -1.425 RESID 5 (V): H 8.733 8.733 8.871 -0.138 RESID 6 (V): N 128.380 128.380 130.400 -2.020 RESID 6 (V): HA 4.646 4.646 4.562 0.084 RESID 6 (V): C 174.330 174.330 174.261 0.069 RESID 6 (V): CA 61.750 61.750 61.166 0.584 RESID 6 (V): CB 34.060 34.060 32.796 1.264 RESID 6 (V): H 9.338 9.338 9.157 0.181 RESID 7 (I): N 127.540 127.540 129.444 -1.904 RESID 7 (I): HA 5.160 5.160 5.192 -0.032 RESID 7 (I): C 175.260 175.260 173.803 1.457 RESID 7 (I): CA 60.210 60.210 58.738 1.472 RESID 7 (I): CB 40.100 40.100 40.377 -0.277 RESID 7 (I): H 9.295 9.295 9.177 0.118 RESID 8 (I): N 126.500 126.500 129.762 -3.262 RESID 8 (I): HA 4.762 4.762 4.662 0.100 RESID 8 (I): CA 58.790 58.790 57.866 0.924 RESID 8 (I): CB 41.100 41.100 40.075 1.026 RESID 8 (I): H 9.573 9.573 9.082 0.491 RESID 9 (P): HA 5.325 5.325 5.186 0.139 RESID 9 (P): C 174.390 174.390 175.573 -1.183 RESID 9 (P): CA 61.070 61.070 61.448 -0.378 RESID 9 (P): CB 31.600 31.600 32.824 -1.224 RESID 10 (E): N 120.480 120.480 120.474 0.006 RESID 10 (E): HA 4.773 4.773 4.636 0.137 RESID 10 (E): C 174.950 174.950 175.287 -0.337 RESID 10 (E): CA 55.600 55.600 54.867 0.733 RESID 10 (E): CB 33.980 33.980 32.264 1.716 RESID 10 (E): H 9.218 9.218 9.019 0.199 RESID 11 (S): N 117.470 117.470 121.433 -3.963 RESID 11 (S): HA 4.686 4.686 4.439 0.247 RESID 11 (S): C 174.460 174.460 174.895 -0.435 RESID 11 (S): CA 57.490 57.490 59.025 -1.535 RESID 11 (S): CB 64.820 64.820 63.533 1.287 RESID 11 (S): H 8.595 8.595 8.442 0.153 RESID 12 (F): N 122.760 122.760 125.107 -2.347 RESID 12 (F): HA 4.671 4.671 4.495 0.176 RESID 12 (F): C 175.440 175.440 175.067 0.373 RESID 12 (F): CA 58.580 58.580 57.367 1.212 RESID 12 (F): CB 39.940 39.940 38.529 1.411 RESID 12 (F): H 8.298 8.298 8.237 0.061 RESID 13 (H): N 120.600 120.600 122.363 -1.763 RESID 13 (H): HA 4.615 4.615 4.779 -0.164 RESID 13 (H): C 174.530 174.530 173.754 0.776 RESID 13 (H): CA 55.610 55.610 55.326 0.284 RESID 13 (H): CB 31.000 31.000 33.692 -2.692 RESID 13 (H): H 8.243 8.243 8.164 0.079 RESID 14 (R): N 122.290 122.290 121.283 1.007 RESID 14 (R): HA 4.219 4.219 4.554 -0.335 RESID 14 (R): C 176.070 176.070 174.329 1.741 RESID 14 (R): CA 56.580 56.580 54.398 2.183 RESID 14 (R): CB 30.790 30.790 33.035 -2.245 RESID 14 (R): H 8.320 8.320 8.581 -0.261 RESID 15 (F): N 120.220 120.220 122.783 -2.563 RESID 15 (F): HA 4.696 4.696 4.685 0.011 RESID 15 (F): C 175.550 175.550 176.241 -0.691 RESID 15 (F): CA 57.630 57.630 59.473 -1.843 RESID 15 (F): CB 39.920 39.920 38.559 1.361 RESID 15 (F): H 8.409 8.409 8.678 -0.269 RESID 16 (D): N 121.370 121.370 127.241 -5.871 RESID 16 (D): HA 4.551 4.551 4.816 -0.265 RESID 16 (D): C 176.590 176.590 176.736 -0.146 RESID 16 (D): CA 54.180 54.180 53.713 0.467 RESID 16 (D): CB 41.410 41.410 42.812 -1.402 RESID 16 (D): H 8.397 8.397 8.428 -0.031 RESID 17 (K): N 119.880 119.880 119.054 0.826 RESID 17 (K): HA 4.167 4.167 4.195 -0.028 RESID 17 (K): C 176.550 176.550 177.375 -0.825 RESID 17 (K): CA 57.110 57.110 58.465 -1.355 RESID 17 (K): CB 32.420 32.420 32.806 -0.386 RESID 17 (K): H 8.188 8.188 8.451 -0.263 RESID 18 (H): N 118.390 118.390 113.741 4.649 RESID 18 (H): HA 4.650 4.650 4.711 -0.061 RESID 18 (H): C 175.020 175.020 173.645 1.375 RESID 18 (H): CA 56.260 56.260 55.423 0.837 RESID 18 (H): CB 30.010 30.010 30.980 -0.970 RESID 18 (H): H 8.339 8.339 8.481 -0.142 RESID 19 (N): N 118.700 118.700 117.631 1.069 RESID 19 (N): HA 4.672 4.672 4.984 -0.312 RESID 19 (N): C 175.170 175.170 173.955 1.215 RESID 19 (N): CA 53.800 53.800 52.224 1.575 RESID 19 (N): CB 38.730 38.730 40.677 -1.947 RESID 19 (N): H 8.287 8.287 7.810 0.477 RESID 20 (M): N 120.140 120.140 115.183 4.957 RESID 20 (M): HA 4.475 4.475 3.992 0.483 RESID 20 (M): C 176.470 176.470 173.527 2.943 RESID 20 (M): CA 55.640 55.640 56.277 -0.637 RESID 20 (M): CB 33.500 33.500 30.832 2.668 RESID 20 (M): H 8.495 8.495 8.901 -0.406 RESID 21 (E): N 120.920 120.920 118.337 2.583 RESID 21 (E): HA 4.201 4.201 4.281 -0.080 RESID 21 (E): C 176.380 176.380 173.397 2.983 RESID 21 (E): CA 57.330 57.330 55.184 2.146 RESID 21 (E): CB 30.080 30.080 31.978 -1.898 RESID 21 (E): H 8.450 8.450 7.983 0.467 RESID 22 (H): N 119.650 119.650 123.480 -3.830 RESID 22 (H): HA 4.687 4.687 5.282 -0.595 RESID 22 (H): C 174.470 174.470 172.969 1.501 RESID 22 (H): CA 55.980 55.980 55.954 0.026 RESID 22 (H): CB 30.530 30.530 32.710 -2.180 RESID 22 (H): H 8.334 8.334 8.416 -0.082 RESID 23 (I): N 121.910 121.910 124.279 -2.369 RESID 23 (I): HA 4.151 4.151 4.126 0.025 RESID 23 (I): C 175.870 175.870 174.442 1.428 RESID 23 (I): CA 61.170 61.170 59.562 1.607 RESID 23 (I): CB 38.850 38.850 41.242 -2.392 RESID 23 (I): H 7.782 7.782 8.042 -0.260 RESID 24 (C): N 124.920 124.920 125.324 -0.404 RESID 24 (C): HA 4.794 4.794 4.765 0.029 RESID 24 (C): CA 53.130 53.130 56.718 -3.588 RESID 24 (C): CB 42.470 42.470 29.638 12.832 RESID 24 (C): H 8.697 8.697 8.256 0.441 RESID 25 (P): HA 4.730 4.730 4.456 0.274 RESID 26 (P): HA 4.754 4.754 4.312 0.442 RESID 26 (P): C 175.820 175.820 175.462 0.358 RESID 26 (P): CA 62.580 62.580 62.536 0.044 RESID 26 (P): CB 32.590 32.590 32.669 -0.079 RESID 27 (M): N 120.580 120.580 125.758 -5.178 RESID 27 (M): HA 5.180 5.180 5.117 0.063 RESID 27 (M): C 174.810 174.810 174.393 0.417 RESID 27 (M): CA 53.270 53.270 54.047 -0.777 RESID 27 (M): CB 34.580 34.580 35.105 -0.525 RESID 27 (M): H 9.055 9.055 8.879 0.176 RESID 28 (V): N 122.030 122.030 126.793 -4.763 RESID 28 (V): HA 5.093 5.093 5.024 0.069 RESID 28 (V): C 175.710 175.710 174.320 1.390 RESID 28 (V): CA 60.650 60.650 61.143 -0.493 RESID 28 (V): CB 35.470 35.470 34.802 0.668 RESID 28 (V): H 8.575 8.575 9.069 -0.494 RESID 29 (I): N 129.440 129.440 126.245 3.195 RESID 29 (I): HA 4.366 4.366 4.524 -0.159 RESID 29 (I): C 176.490 176.490 174.595 1.895 RESID 29 (I): CA 61.260 61.260 59.479 1.781 RESID 29 (I): CB 37.960 37.960 40.230 -2.270 RESID 29 (I): H 9.200 9.200 9.007 0.193 RESID 30 (G): N 112.580 112.580 114.508 -1.928 RESID 30 (G): C 175.350 175.350 173.538 1.812 RESID 30 (G): CA 46.110 46.110 44.577 1.533 RESID 30 (G): H 8.525 8.525 8.774 -0.249 RESID 31 (D): N 121.320 121.320 123.402 -2.082 RESID 31 (D): HA 4.103 4.103 4.683 -0.580 RESID 31 (D): C 175.530 175.530 175.144 0.386 RESID 31 (D): CA 55.530 55.530 54.187 1.343 RESID 31 (D): CB 39.620 39.620 41.773 -2.153 RESID 31 (D): H 9.133 9.133 7.880 1.253 RESID 32 (R): N 117.600 117.600 120.392 -2.792 RESID 32 (R): HA 5.031 5.031 4.921 0.110 RESID 32 (R): C 177.060 177.060 175.380 1.680 RESID 32 (R): CA 52.790 52.790 53.697 -0.907 RESID 32 (R): CB 34.650 34.650 33.421 1.229 RESID 32 (R): H 9.529 9.529 7.781 1.748 RESID 33 (S): N 116.150 116.150 120.200 -4.050 RESID 33 (S): HA 4.819 4.819 5.068 -0.249 RESID 33 (S): C 174.290 174.290 175.440 -1.150 RESID 33 (S): CA 58.130 58.130 57.753 0.377 RESID 33 (S): CB 64.530 64.530 64.775 -0.245 RESID 33 (S): H 8.400 8.400 8.804 -0.404 RESID 34 (Y): N 122.110 122.110 123.600 -1.490 RESID 34 (Y): HA 3.385 3.385 3.475 -0.090 RESID 34 (Y): C 176.280 176.280 176.809 -0.529 RESID 34 (Y): CA 63.060 63.060 63.145 -0.085 RESID 34 (Y): CB 38.350 38.350 38.295 0.055 RESID 34 (Y): H 9.456 9.456 8.353 1.103 RESID 35 (D): N 114.640 114.640 117.647 -3.007 RESID 35 (D): HA 4.066 4.066 4.145 -0.079 RESID 35 (D): C 179.460 179.460 178.357 1.103 RESID 35 (D): CA 57.380 57.380 57.867 -0.487 RESID 35 (D): CB 39.840 39.840 40.387 -0.547 RESID 35 (D): H 8.611 8.611 8.727 -0.116 RESID 36 (I): N 120.860 120.860 120.421 0.439 RESID 36 (I): HA 3.848 3.848 3.805 0.043 RESID 36 (I): C 178.000 178.000 177.494 0.506 RESID 36 (I): CA 62.660 62.660 63.791 -1.131 RESID 36 (I): CB 36.700 36.700 37.789 -1.089 RESID 36 (I): H 7.298 7.298 7.130 0.168 RESID 37 (A): N 123.260 123.260 123.233 0.027 RESID 37 (A): HA 3.732 3.732 3.945 -0.213 RESID 37 (A): C 179.720 179.720 179.288 0.432 RESID 37 (A): CA 55.720 55.720 55.329 0.391 RESID 37 (A): CB 17.980 17.980 18.072 -0.092 RESID 37 (A): H 8.906 8.906 8.674 0.232 RESID 38 (M): N 114.900 114.900 118.020 -3.120 RESID 38 (M): HA 4.282 4.282 3.974 0.308 RESID 38 (M): C 178.940 178.940 177.861 1.079 RESID 38 (M): CA 55.940 55.940 58.976 -3.036 RESID 38 (M): CB 29.570 29.570 32.573 -3.003 RESID 38 (M): H 8.237 8.237 8.063 0.174 RESID 39 (E): N 120.020 120.020 119.297 0.723 RESID 39 (E): HA 4.101 4.101 3.976 0.125 RESID 39 (E): C 180.880 180.880 179.324 1.556 RESID 39 (E): CA 59.630 59.630 59.011 0.619 RESID 39 (E): CB 29.050 29.050 29.205 -0.155 RESID 39 (E): H 7.517 7.517 7.616 -0.099 RESID 40 (I): N 122.000 122.000 120.609 1.391 RESID 40 (I): HA 3.710 3.710 3.791 -0.081 RESID 40 (I): C 177.890 177.890 177.595 0.295 RESID 40 (I): CA 65.240 65.240 64.510 0.730 RESID 40 (I): CB 36.900 36.900 38.224 -1.324 RESID 40 (I): H 8.220 8.220 8.309 -0.089 RESID 41 (V): N 120.760 120.760 121.630 -0.870 RESID 41 (V): HA 3.386 3.386 3.552 -0.166 RESID 41 (V): C 179.090 179.090 177.849 1.241 RESID 41 (V): CA 67.860 67.860 67.501 0.358 RESID 41 (V): CB 31.330 31.330 31.433 -0.103 RESID 41 (V): H 8.737 8.737 8.491 0.246 RESID 42 (N): N 119.950 119.950 117.420 2.530 RESID 42 (N): HA 4.607 4.607 4.644 -0.037 RESID 42 (N): C 178.080 178.080 177.455 0.625 RESID 42 (N): CA 55.880 55.880 55.588 0.292 RESID 42 (N): CB 37.490 37.490 38.096 -0.606 RESID 42 (N): H 8.542 8.542 8.573 -0.031 RESID 43 (G): N 112.070 112.070 108.931 3.139 RESID 43 (G): C 176.070 176.070 175.901 0.169 RESID 43 (G): CA 47.590 47.590 46.601 0.989 RESID 43 (G): H 8.387 8.387 7.481 0.906 RESID 44 (V): N 122.900 122.900 122.539 0.361 RESID 44 (V): HA 3.527 3.527 3.613 -0.086 RESID 44 (V): C 176.700 176.700 177.245 -0.545 RESID 44 (V): CA 66.840 66.840 66.647 0.193 RESID 44 (V): CB 31.250 31.250 31.331 -0.081 RESID 44 (V): H 9.078 9.078 8.386 0.692 RESID 45 (D): N 119.070 119.070 119.880 -0.810 RESID 45 (D): HA 4.192 4.192 4.182 0.010 RESID 45 (D): C 176.540 176.540 178.368 -1.828 RESID 45 (D): CA 58.490 58.490 58.463 0.027 RESID 45 (D): CB 42.940 42.940 41.014 1.926 RESID 45 (D): H 7.745 7.745 8.465 -0.720 RESID 46 (R): N 115.750 115.750 119.620 -3.870 RESID 46 (R): HA 3.994 3.994 4.207 -0.213 RESID 46 (R): C 179.760 179.760 178.872 0.888 RESID 46 (R): CA 59.630 59.630 58.599 1.031 RESID 46 (R): CB 30.190 30.190 29.835 0.355 RESID 46 (R): H 7.557 7.557 7.486 0.071 RESID 47 (V): N 118.740 118.740 120.046 -1.306 RESID 47 (V): HA 3.912 3.912 3.678 0.234 RESID 47 (V): C 179.150 179.150 178.229 0.921 RESID 47 (V): CA 66.040 66.040 66.626 -0.586 RESID 47 (V): CB 31.770 31.770 31.741 0.030 RESID 47 (V): H 8.187 8.187 7.684 0.503 RESID 48 (I): N 122.340 122.340 119.537 2.803 RESID 48 (I): HA 3.697 3.697 3.803 -0.106 RESID 48 (I): C 178.130 178.130 178.085 0.045 RESID 48 (I): CA 66.640 66.640 65.391 1.249 RESID 48 (I): CB 36.630 36.630 37.564 -0.934 RESID 48 (I): H 8.786 8.786 8.443 0.343 RESID 49 (K): N 116.860 116.860 119.713 -2.853 RESID 49 (K): HA 4.059 4.059 4.220 -0.161 RESID 49 (K): C 178.120 178.120 177.476 0.644 RESID 49 (K): CA 60.270 60.270 58.896 1.374 RESID 49 (K): CB 33.100 33.100 32.569 0.530 RESID 49 (K): H 7.785 7.785 8.431 -0.646 RESID 50 (A): N 117.520 117.520 122.342 -4.822 RESID 50 (A): HA 4.356 4.356 4.473 -0.117 RESID 50 (A): C 179.940 179.940 178.240 1.700 RESID 50 (A): CA 53.960 53.960 54.319 -0.359 RESID 50 (A): CB 19.360 19.360 19.332 0.028 RESID 50 (A): H 7.740 7.740 7.974 -0.234 RESID 51 (S): N 111.860 111.860 113.279 -1.419 RESID 51 (S): HA 4.287 4.287 4.277 0.010 RESID 51 (S): C 172.840 172.840 173.650 -0.810 RESID 51 (S): CA 60.610 60.610 59.582 1.028 RESID 51 (S): CB 64.500 64.500 63.634 0.866 RESID 51 (S): H 7.957 7.957 8.218 -0.261 RESID 52 (F): N 116.210 116.210 115.612 0.598 RESID 52 (F): HA 4.777 4.777 4.736 0.041 RESID 52 (F): C 174.210 174.210 174.303 -0.093 RESID 52 (F): CA 56.290 56.290 56.797 -0.507 RESID 52 (F): CB 42.580 42.580 41.712 0.868 RESID 52 (F): H 7.901 7.901 7.522 0.379 RESID 53 (N): N 117.890 117.890 120.176 -2.286 RESID 53 (N): HA 4.902 4.902 5.012 -0.110 RESID 53 (N): C 175.120 175.120 173.605 1.515 RESID 53 (N): CA 53.950 53.950 52.678 1.272 RESID 53 (N): CB 37.550 37.550 40.367 -2.817 RESID 53 (N): H 8.205 8.205 8.842 -0.637 RESID 54 (A): N 125.300 125.300 128.608 -3.308 RESID 54 (A): HA 5.441 5.441 5.817 -0.376 RESID 54 (A): C 176.800 176.800 176.131 0.669 RESID 54 (A): CA 51.560 51.560 50.104 1.456 RESID 54 (A): CB 24.080 24.080 22.316 1.764 RESID 54 (A): H 8.246 8.246 8.161 0.085 RESID 55 (S): N 115.850 115.850 118.058 -2.208 RESID 55 (S): HA 4.789 4.789 4.891 -0.102 RESID 55 (S): C 172.830 172.830 173.856 -1.026 RESID 55 (S): CA 57.200 57.200 56.934 0.265 RESID 55 (S): CB 65.460 65.460 65.762 -0.302 RESID 55 (S): H 8.606 8.606 8.834 -0.228 RESID 56 (V): N 121.700 121.700 125.855 -4.155 RESID 56 (V): HA 4.794 4.794 4.318 0.476 RESID 56 (V): C 173.160 173.160 174.923 -1.763 RESID 56 (V): CA 60.010 60.010 60.286 -0.276 RESID 56 (V): CB 35.570 35.570 32.612 2.958 RESID 56 (V): H 8.648 8.648 8.946 -0.298 RESID 57 (E): N 126.130 126.130 130.437 -4.307 RESID 57 (E): HA 4.512 4.512 4.492 0.020 RESID 57 (E): C 174.090 174.090 175.105 -1.015 RESID 57 (E): CA 54.550 54.550 55.176 -0.626 RESID 57 (E): CB 33.910 33.910 30.536 3.374 RESID 57 (E): H 8.122 8.122 9.099 -0.977 RESID 58 (E): N 124.740 124.740 125.191 -0.451 RESID 58 (E): HA 4.687 4.687 4.864 -0.177 RESID 58 (E): C 175.410 175.410 175.388 0.022 RESID 58 (E): CA 55.990 55.990 55.183 0.807 RESID 58 (E): CB 30.330 30.330 30.177 0.153 RESID 58 (E): H 8.610 8.610 8.708 -0.098 RESID 59 (L): N 126.780 126.780 125.784 0.996 RESID 59 (L): HA 4.711 4.711 4.718 -0.007 RESID 59 (L): C 175.970 175.970 176.423 -0.453 RESID 59 (L): CA 53.780 53.780 53.204 0.576 RESID 59 (L): CB 45.320 45.320 44.853 0.467 RESID 59 (L): H 8.259 8.259 9.107 -0.848 RESID 60 (E): N 119.810 119.810 119.360 0.450 RESID 60 (E): HA 4.348 4.348 4.481 -0.133 RESID 60 (E): C 177.560 177.560 175.896 1.664 RESID 60 (E): CA 57.340 57.340 54.334 3.006 RESID 60 (E): CB 30.260 30.260 30.575 -0.314 RESID 60 (E): H 8.258 8.258 8.281 -0.023 RESID 61 (G): N 117.720 117.720 108.450 9.270 RESID 61 (G): C 174.320 174.320 173.550 0.770 RESID 61 (G): CA 44.570 44.570 43.901 0.669 RESID 61 (G): H 8.726 8.726 8.397 0.329 RESID 62 (E): N 121.700 121.700 119.191 2.509 RESID 62 (E): HA 4.531 4.531 4.222 0.309 RESID 62 (E): C 177.690 177.690 177.932 -0.242 RESID 62 (E): CA 55.550 55.550 56.131 -0.581 RESID 62 (E): CB 31.300 31.300 30.088 1.212 RESID 62 (E): H 9.337 9.337 8.456 0.881 RESID 63 (D): N 120.760 120.760 119.306 1.454 RESID 63 (D): HA 4.330 4.330 4.377 -0.047 RESID 63 (D): C 178.080 178.080 176.561 1.519 RESID 63 (D): CA 57.930 57.930 57.270 0.660 RESID 63 (D): CB 40.770 40.770 40.523 0.247 RESID 63 (D): H 8.632 8.632 8.873 -0.241 RESID 64 (C): N 113.520 113.520 118.010 -4.490 RESID 64 (C): HA 4.432 4.432 4.485 -0.053 RESID 64 (C): C 173.700 173.700 173.703 -0.003 RESID 64 (C): CA 57.170 57.170 58.400 -1.230 RESID 64 (C): CB 41.210 41.210 27.862 13.348 RESID 64 (C): H 7.962 7.962 8.131 -0.169 RESID 65 (D): N 120.200 120.200 119.524 0.676 RESID 65 (D): HA 5.190 5.190 5.115 0.075 RESID 65 (D): C 176.540 176.540 175.561 0.979 RESID 65 (D): CA 54.310 54.310 54.404 -0.094 RESID 65 (D): CB 41.150 41.150 43.813 -2.663 RESID 65 (D): H 7.936 7.936 7.768 0.168 RESID 66 (V): N 122.070 122.070 118.396 3.674 RESID 66 (V): HA 4.267 4.267 4.269 -0.002 RESID 66 (V): C 176.000 176.000 175.299 0.701 RESID 66 (V): CA 63.190 63.190 62.754 0.436 RESID 66 (V): CB 32.430 32.430 33.698 -1.268 RESID 66 (V): H 9.431 9.431 9.039 0.392 RESID 67 (L): N 119.700 119.700 120.301 -0.601 RESID 67 (L): HA 4.639 4.639 4.692 -0.053 RESID 67 (L): C 174.400 174.400 173.759 0.641 RESID 67 (L): CA 55.100 55.100 54.895 0.205 RESID 67 (L): CB 46.020 46.020 46.042 -0.022 RESID 67 (L): H 7.625 7.625 7.485 0.140 RESID 68 (Y): N 126.330 126.330 127.400 -1.070 RESID 68 (Y): HA 5.850 5.850 5.232 0.618 RESID 68 (Y): C 173.460 173.460 173.284 0.176 RESID 68 (Y): CA 54.660 54.660 56.054 -1.394 RESID 68 (Y): CB 38.140 38.140 40.580 -2.440 RESID 68 (Y): H 9.086 9.086 9.265 -0.179 RESID 69 (R): N 127.440 127.440 128.270 -0.830 RESID 69 (R): HA 4.860 4.860 4.994 -0.134 RESID 69 (R): C 173.030 173.030 174.865 -1.835 RESID 69 (R): CA 54.430 54.430 54.518 -0.088 RESID 69 (R): CB 35.030 35.030 31.910 3.120 RESID 69 (R): H 9.569 9.569 9.465 0.104 RESID 70 (K): N 122.850 122.850 127.186 -4.336 RESID 70 (K): HA 5.005 5.005 5.162 -0.157 RESID 70 (K): C 175.830 175.830 175.021 0.809 RESID 70 (K): CA 54.690 54.690 55.305 -0.615 RESID 70 (K): CB 36.040 36.040 34.749 1.291 RESID 70 (K): H 8.612 8.612 9.027 -0.415 RESID 71 (Y): N 129.420 129.420 128.032 1.388 RESID 71 (Y): HA 5.302 5.302 5.186 0.116 RESID 71 (Y): C 175.710 175.710 175.990 -0.280 RESID 71 (Y): CA 56.960 56.960 57.414 -0.454 RESID 71 (Y): CB 40.330 40.330 39.746 0.584 RESID 71 (Y): H 9.762 9.762 9.514 0.248 RESID 72 (T): N 119.820 119.820 122.359 -2.539 RESID 72 (T): HA 4.707 4.707 4.675 0.032 RESID 72 (T): C 173.860 173.860 173.417 0.443 RESID 72 (T): CA 63.250 63.250 62.894 0.356 RESID 72 (T): CB 69.370 69.370 69.595 -0.225 RESID 72 (T): H 8.845 8.845 9.351 -0.506 RESID 73 (L): N 125.420 125.420 128.516 -3.096 RESID 73 (L): HA 5.129 5.129 5.301 -0.172 RESID 73 (L): C 175.760 175.760 175.547 0.213 RESID 73 (L): CA 54.080 54.080 53.428 0.652 RESID 73 (L): CB 45.350 45.350 44.072 1.278 RESID 73 (L): H 8.929 8.929 9.402 -0.473 RESID 74 (E): N 120.090 120.090 123.013 -2.923 RESID 74 (E): HA 5.214 5.214 5.340 -0.126 RESID 74 (E): C 175.400 175.400 174.766 0.634 RESID 74 (E): CA 55.740 55.740 54.799 0.941 RESID 74 (E): CB 33.040 33.040 34.206 -1.166 RESID 74 (E): H 8.311 8.311 9.175 -0.864 RESID 75 (K): N 124.230 124.230 123.093 1.137 RESID 75 (K): HA 4.473 4.473 4.749 -0.276 RESID 75 (K): C 175.380 175.380 174.718 0.662 RESID 75 (K): CA 57.060 57.060 54.086 2.974 RESID 75 (K): CB 35.740 35.740 35.984 -0.244 RESID 75 (K): H 8.691 8.691 8.915 -0.224 RESID 76 (E): N 127.760 127.760 121.865 5.895 RESID 76 (E): HA 3.903 3.903 4.044 -0.141 RESID 76 (E): C 176.190 176.190 177.237 -1.047 RESID 76 (E): CA 57.450 57.450 57.824 -0.374 RESID 76 (E): CB 27.830 27.830 27.418 0.412 RESID 76 (E): H 9.556 9.556 9.029 0.527 RESID 77 (G): N 106.560 106.560 110.916 -4.356 RESID 77 (G): C 174.320 174.320 174.242 0.078 RESID 77 (G): CA 45.640 45.640 45.382 0.258 RESID 77 (G): H 8.928 8.928 8.286 0.642 RESID 78 (K): N 121.600 121.600 118.957 2.643 RESID 78 (K): HA 4.585 4.585 4.716 -0.131 RESID 78 (K): C 175.240 175.240 174.954 0.286 RESID 78 (K): CA 55.380 55.380 54.394 0.986 RESID 78 (K): CB 33.490 33.490 35.971 -2.481 RESID 78 (K): H 8.015 8.015 8.059 -0.044 RESID 79 (K): N 120.990 120.990 118.185 2.805 RESID 79 (K): HA 5.199 5.199 5.005 0.194 RESID 79 (K): C 176.150 176.150 174.792 1.358 RESID 79 (K): CA 55.070 55.070 54.876 0.194 RESID 79 (K): CB 35.080 35.080 36.309 -1.229 RESID 79 (K): H 8.438 8.438 8.495 -0.057 RESID 80 (G): N 107.840 107.840 108.266 -0.426 RESID 80 (G): C 170.430 170.430 171.596 -1.166 RESID 80 (G): CA 45.260 45.260 45.119 0.141 RESID 80 (G): H 8.391 8.391 8.421 -0.030 RESID 81 (I): N 120.670 120.670 118.443 2.227 RESID 81 (I): HA 5.282 5.282 5.189 0.093 RESID 81 (I): C 175.210 175.210 174.524 0.686 RESID 81 (I): CA 58.640 58.640 59.393 -0.753 RESID 81 (I): CB 42.420 42.420 42.685 -0.265 RESID 81 (I): H 8.623 8.623 8.831 -0.208 RESID 82 (V): N 121.970 121.970 123.849 -1.879 RESID 82 (V): HA 4.714 4.714 4.618 0.096 RESID 82 (V): C 174.230 174.230 174.756 -0.526 RESID 82 (V): CA 61.010 61.010 61.321 -0.311 RESID 82 (V): CB 35.260 35.260 33.764 1.496 RESID 82 (V): H 8.967 8.967 9.098 -0.131 RESID 83 (H): N 129.690 129.690 127.964 1.726 RESID 83 (H): HA 5.219 5.219 4.982 0.237 RESID 83 (H): C 174.960 174.960 174.451 0.509 RESID 83 (H): CA 55.440 55.440 54.388 1.052 RESID 83 (H): CB 32.240 32.240 29.135 3.105 RESID 83 (H): H 8.960 8.960 9.473 -0.513 RESID 84 (V): N 125.620 125.620 127.035 -1.415 RESID 84 (V): HA 5.126 5.126 4.605 0.521 RESID 84 (V): C 174.590 174.590 174.320 0.270 RESID 84 (V): CA 62.230 62.230 61.633 0.597 RESID 84 (V): CB 34.020 34.020 32.225 1.795 RESID 84 (V): H 9.834 9.834 9.257 0.577 RESID 85 (K): N 125.370 125.370 126.722 -1.352 RESID 85 (K): HA 5.464 5.464 5.433 0.031 RESID 85 (K): C 174.890 174.890 174.805 0.085 RESID 85 (K): CA 54.210 54.210 53.421 0.789 RESID 85 (K): CB 36.430 36.430 36.466 -0.036 RESID 85 (K): H 9.517 9.517 9.125 0.392 RESID 86 (L): N 123.830 123.830 124.020 -0.190 RESID 86 (L): HA 5.147 5.147 4.757 0.390 RESID 86 (L): C 174.760 174.760 175.350 -0.590 RESID 86 (L): CA 54.210 54.210 53.999 0.211 RESID 86 (L): CB 44.830 44.830 43.119 1.711 RESID 86 (L): H 8.400 8.400 9.159 -0.759 RESID 87 (R): N 128.610 128.610 125.465 3.145 RESID 87 (R): HA 5.473 5.473 4.895 0.578 RESID 87 (R): C 176.130 176.130 174.641 1.489 RESID 87 (R): CA 54.970 54.970 54.710 0.260 RESID 87 (R): CB 34.230 34.230 33.523 0.708 RESID 87 (R): H 9.647 9.647 9.237 0.410 RESID 88 (K): N 122.810 122.810 127.171 -4.361 RESID 88 (K): HA 4.138 4.138 3.589 0.549 RESID 88 (K): C 174.890 174.890 175.531 -0.641 RESID 88 (K): CA 56.330 56.330 54.967 1.363 RESID 88 (K): CB 34.310 34.310 33.111 1.199 RESID 88 (K): H 8.510 8.510 8.348 0.162 RESID 89 (I): N 120.880 120.880 130.410 -9.530 RESID 89 (I): HA 4.631 4.631 4.297 0.334 RESID 89 (I): C 176.400 176.400 174.692 1.708 RESID 89 (I): CA 60.670 60.670 61.541 -0.871 RESID 89 (I): CB 36.720 36.720 37.799 -1.079 RESID 89 (I): H 7.470 7.470 8.346 -0.876 RESID 90 (T): N 116.610 116.610 123.694 -7.084 RESID 90 (T): HA 4.700 4.700 4.607 0.093 RESID 90 (T): CA 59.100 59.100 60.374 -1.274 RESID 90 (T): CB 72.600 72.600 71.606 0.994 RESID 90 (T): H 7.701 7.701 8.336 -0.635 RESID 91 (E): HA 4.030 4.030 4.253 -0.223 RESID 91 (E): C 177.100 177.100 177.161 -0.061 RESID 91 (E): CA 59.640 59.640 57.557 2.083 RESID 91 (E): CB 29.050 29.050 29.882 -0.832 RESID 92 (N): N 113.650 113.650 117.452 -3.802 RESID 92 (N): HA 4.700 4.700 4.641 0.059 RESID 92 (N): C 174.100 174.100 174.114 -0.014 RESID 92 (N): CA 53.490 53.490 54.171 -0.681 RESID 92 (N): CB 39.270 39.270 39.077 0.193 RESID 92 (N): H 7.915 7.915 8.013 -0.098 RESID 93 (C): N 120.190 120.190 120.743 -0.553 RESID 93 (C): HA 5.076 5.076 4.796 0.280 RESID 93 (C): CA 52.610 52.610 55.419 -2.809 RESID 93 (C): CB 42.090 42.090 26.878 15.212 RESID 93 (C): H 7.514 7.514 7.891 -0.377 RESID 94 (P): HA 4.790 4.790 4.925 -0.135 RESID 95 (P): HA 4.500 4.500 4.374 0.126 RESID 95 (P): C 177.770 177.770 176.214 1.556 RESID 95 (P): CA 62.740 62.740 62.790 -0.050 RESID 95 (P): CB 32.100 32.100 32.020 0.080 RESID 96 (V): N 123.600 123.600 122.238 1.362 RESID 96 (V): HA 3.947 3.947 4.211 -0.264 RESID 96 (V): C 175.780 175.780 176.089 -0.309 RESID 96 (V): CA 62.100 62.100 60.998 1.102 RESID 96 (V): CB 32.580 32.580 32.733 -0.153 RESID 96 (V): H 9.071 9.071 8.130 0.941 RESID 97 (D): N 125.400 125.400 124.549 0.851 RESID 97 (D): HA 4.670 4.670 4.761 -0.091 RESID 97 (D): C 175.410 175.410 175.522 -0.112 RESID 97 (D): CA 54.010 54.010 53.917 0.093 RESID 97 (D): CB 41.580 41.580 40.903 0.677 RESID 97 (D): H 8.313 8.313 8.496 -0.183 RESID 98 (G): N 108.310 108.310 109.655 -1.345 RESID 98 (G): C 173.140 173.140 173.755 -0.615 RESID 98 (G): CA 45.270 45.270 44.090 1.180 RESID 98 (G): H 7.838 7.838 8.028 -0.190 RESID 99 (N): N 120.050 120.050 120.619 -0.569 RESID 99 (N): HA 5.182 5.182 4.553 0.629 RESID 99 (N): C 174.700 174.700 174.454 0.246 RESID 99 (N): CA 53.120 53.120 53.779 -0.659 RESID 99 (N): CB 39.360 39.360 39.148 0.212 RESID 99 (N): H 8.685 8.685 8.134 0.551 RESID 100 (R): N 121.100 121.100 126.023 -4.923 RESID 100 (R): HA 4.909 4.909 4.741 0.168 RESID 100 (R): C 176.930 176.930 175.633 1.297 RESID 100 (R): CA 55.810 55.810 55.489 0.321 RESID 100 (R): CB 31.710 31.710 31.407 0.302 RESID 100 (R): H 8.502 8.502 8.345 0.157 RESID 101 (C): N 121.180 121.180 125.977 -4.797 RESID 101 (C): HA 4.706 4.706 4.389 0.317 RESID 101 (C): CA 55.270 55.270 58.462 -3.192 RESID 101 (C): H 8.607 8.607 8.746 -0.139 RESID 102 (S): HA 4.565 4.565 4.485 0.080 RESID 102 (S): C 174.220 174.220 173.416 0.804 RESID 102 (S): CA 57.900 57.900 58.547 -0.647 RESID 102 (S): CB 63.700 63.700 61.707 1.993 RESID 103 (V): N 122.910 122.910 124.369 -1.459 RESID 103 (V): HA 4.222 4.222 4.054 0.168 RESID 103 (V): C 175.070 175.070 175.287 -0.217 RESID 103 (V): CA 62.440 62.440 62.041 0.399 RESID 103 (V): H 8.332 8.332 7.932 0.400 RESID 104 (L): N 125.940 125.940 125.357 0.583 RESID 104 (L): HA 4.413 4.413 4.628 -0.215 RESID 104 (L): C 177.220 177.220 175.865 1.355 RESID 104 (L): CA 55.930 55.930 56.042 -0.112 RESID 104 (L): CB 42.890 42.890 44.211 -1.321 RESID 104 (L): H 8.831 8.831 8.816 0.015 RESID 105 (E): N 120.540 120.540 118.317 2.223 RESID 105 (E): HA 4.411 4.411 4.647 -0.236 RESID 105 (E): C 175.400 175.400 176.555 -1.155 RESID 105 (E): CA 55.890 55.890 55.169 0.721 RESID 105 (E): CB 30.460 30.460 32.887 -2.427 RESID 105 (E): H 8.070 8.070 7.715 0.355 RESID 106 (F): N 124.060 124.060 122.921 1.139 RESID 106 (F): HA 4.061 4.061 4.307 -0.246 RESID 106 (F): C 175.880 175.880 176.747 -0.867 RESID 106 (F): CA 62.120 62.120 61.828 0.292 RESID 106 (F): CB 39.670 39.670 39.503 0.167 RESID 106 (F): H 8.666 8.666 8.931 -0.265 RESID 107 (E): N 117.290 117.290 118.229 -0.939 RESID 107 (E): HA 3.886 3.886 3.724 0.162 RESID 107 (E): C 178.050 178.050 178.837 -0.787 RESID 107 (E): CA 59.360 59.360 59.164 0.196 RESID 107 (E): CB 29.330 29.330 29.142 0.188 RESID 107 (E): H 8.932 8.932 8.762 0.170 RESID 108 (R): N 117.240 117.240 117.610 -0.370 RESID 108 (R): HA 4.308 4.308 4.211 0.097 RESID 108 (R): C 177.930 177.930 178.222 -0.292 RESID 108 (R): CA 57.120 57.120 57.644 -0.524 RESID 108 (R): CB 31.110 31.110 30.289 0.821 RESID 108 (R): H 7.533 7.533 7.879 -0.346 RESID 109 (D): N 120.040 120.040 120.212 -0.172 RESID 109 (D): HA 4.600 4.600 4.476 0.123 RESID 109 (D): C 177.980 177.980 178.438 -0.458 RESID 109 (D): CA 56.810 56.810 56.585 0.225 RESID 109 (D): CB 41.500 41.500 40.523 0.977 RESID 109 (D): H 8.295 8.295 8.096 0.199 RESID 110 (I): N 118.710 118.710 120.720 -2.010 RESID 110 (I): HA 3.794 3.794 3.660 0.134 RESID 110 (I): C 176.740 176.740 176.776 -0.036 RESID 110 (I): CA 61.850 61.850 63.728 -1.878 RESID 110 (I): CB 37.030 37.030 37.674 -0.644 RESID 110 (I): H 8.081 8.081 8.386 -0.305 RESID 111 (E): N 121.140 121.140 120.002 1.138 RESID 111 (E): HA 3.962 3.962 3.944 0.018 RESID 111 (E): C 177.400 177.400 178.595 -1.195 RESID 111 (E): CA 59.600 59.600 59.468 0.132 RESID 111 (E): CB 29.300 29.300 29.291 0.009 RESID 111 (E): H 7.558 7.558 7.734 -0.176 RESID 112 (C): N 117.380 117.380 118.891 -1.511 RESID 112 (C): HA 4.103 4.103 4.139 -0.036 RESID 112 (C): C 176.570 176.570 176.927 -0.357 RESID 112 (C): CA 59.290 59.290 62.083 -2.793 RESID 112 (C): CB 41.910 41.910 26.050 15.860 RESID 112 (C): H 7.739 7.739 8.104 -0.365 RESID 113 (I): N 118.520 118.520 121.300 -2.780 RESID 113 (I): HA 3.833 3.833 3.810 0.023 RESID 113 (I): C 177.220 177.220 178.206 -0.986 RESID 113 (I): CA 63.410 63.410 63.924 -0.514 RESID 113 (I): CB 37.430 37.430 36.717 0.713 RESID 113 (I): H 7.682 7.682 8.288 -0.606 RESID 114 (V): N 120.390 120.390 120.489 -0.099 RESID 114 (V): HA 3.468 3.468 3.529 -0.061 RESID 114 (V): C 177.970 177.970 177.987 -0.017 RESID 114 (V): CA 67.960 67.960 66.768 1.192 RESID 114 (V): CB 31.730 31.730 30.819 0.911 RESID 114 (V): H 7.765 7.765 8.345 -0.580 RESID 115 (K): N 118.840 118.840 120.764 -1.924 RESID 115 (K): HA 4.129 4.129 3.936 0.193 RESID 115 (K): C 178.870 178.870 178.560 0.310 RESID 115 (K): CA 59.300 59.300 59.996 -0.696 RESID 115 (K): CB 31.910 31.910 32.290 -0.380 RESID 115 (K): H 8.314 8.314 8.481 -0.167 RESID 116 (A): N 121.000 121.000 121.580 -0.580 RESID 116 (A): HA 4.226 4.226 4.018 0.208 RESID 116 (A): C 181.600 181.600 179.707 1.893 RESID 116 (A): CA 55.320 55.320 55.103 0.217 RESID 116 (A): CB 18.650 18.650 18.382 0.268 RESID 116 (A): H 7.427 7.427 7.836 -0.409 RESID 117 (I): N 120.090 120.090 118.533 1.557 RESID 117 (I): HA 3.313 3.313 3.472 -0.159 RESID 117 (I): C 177.630 177.630 177.833 -0.203 RESID 117 (I): CA 66.510 66.510 65.488 1.022 RESID 117 (I): CB 37.860 37.860 37.501 0.359 RESID 117 (I): H 8.121 8.121 7.698 0.423 RESID 118 (E): N 119.300 119.300 119.730 -0.430 RESID 118 (E): HA 3.886 3.886 3.993 -0.107 RESID 118 (E): C 179.850 179.850 179.379 0.471 RESID 118 (E): CA 60.760 60.760 60.041 0.719 RESID 118 (E): CB 29.650 29.650 29.185 0.465 RESID 118 (E): H 8.657 8.657 8.491 0.166 RESID 119 (E): N 119.080 119.080 119.473 -0.393 RESID 119 (E): HA 4.068 4.068 4.208 -0.140 RESID 119 (E): C 178.670 178.670 178.931 -0.261 RESID 119 (E): CA 59.390 59.390 58.946 0.444 RESID 119 (E): CB 29.720 29.720 29.499 0.221 RESID 119 (E): H 8.596 8.596 8.446 0.150 RESID 120 (C): N 117.950 117.950 119.395 -1.445 RESID 120 (C): HA 4.442 4.442 4.315 0.127 RESID 120 (C): C 177.280 177.280 177.091 0.189 RESID 120 (C): CA 58.480 58.480 62.106 -3.626 RESID 120 (C): CB 39.420 39.420 25.950 13.470 RESID 120 (C): H 7.686 7.686 7.835 -0.149 RESID 121 (L): N 118.000 118.000 120.122 -2.122 RESID 121 (L): HA 4.021 4.021 4.123 -0.102 RESID 121 (L): C 179.010 179.010 178.950 0.060 RESID 121 (L): CA 57.670 57.670 57.644 0.026 RESID 121 (L): CB 41.380 41.380 41.650 -0.270 RESID 121 (L): H 8.194 8.194 8.361 -0.167 RESID 122 (A): N 119.940 119.940 119.801 0.139 RESID 122 (A): HA 4.226 4.226 4.067 0.159 RESID 122 (A): C 179.040 179.040 178.914 0.126 RESID 122 (A): CA 54.160 54.160 54.513 -0.353 RESID 122 (A): CB 18.880 18.880 18.593 0.287 RESID 122 (A): H 7.974 7.974 7.768 0.206 RESID 123 (K): N 117.940 117.940 118.148 -0.208 RESID 123 (K): HA 4.191 4.191 4.217 -0.026 RESID 123 (K): C 177.770 177.770 177.591 0.179 RESID 123 (K): CA 57.710 57.710 56.582 1.128 RESID 123 (K): CB 32.570 32.570 33.019 -0.449 RESID 123 (K): H 7.774 7.774 7.893 -0.119 RESID 124 (G): N 107.510 107.510 109.633 -2.123 RESID 124 (G): C 174.290 174.290 173.528 0.762 RESID 124 (G): CA 46.060 46.060 44.835 1.225 RESID 124 (G): H 8.084 8.084 7.680 0.404 RESID 125 (E): N 120.170 120.170 122.105 -1.935 RESID 125 (E): HA 4.318 4.318 4.497 -0.179 RESID 125 (E): C 176.940 176.940 175.354 1.586 RESID 125 (E): CA 56.780 56.780 55.426 1.354 RESID 125 (E): CB 30.760 30.760 30.372 0.388 RESID 125 (E): H 7.997 7.997 7.900 0.097 RESID 126 (L): N 122.210 122.210 119.995 2.215 RESID 126 (L): HA 4.310 4.310 3.942 0.368 RESID 126 (L): C 177.320 177.320 176.729 0.591 RESID 126 (L): CA 55.940 55.940 55.554 0.385 RESID 126 (L): CB 42.540 42.540 41.563 0.977 RESID 126 (L): H 8.218 8.218 8.475 -0.257 RESID 127 (N): N 119.250 119.250 120.042 -0.792 RESID 127 (N): HA 4.694 4.694 4.554 0.140 RESID 127 (N): C 175.720 175.720 174.830 0.890 RESID 127 (N): CA 53.930 53.930 53.710 0.220 RESID 127 (N): CB 38.970 38.970 39.001 -0.031 RESID 127 (N): H 8.445 8.445 8.626 -0.181 RESID 128 (S): N 116.060 116.060 118.052 -1.992 RESID 128 (S): HA 4.373 4.373 4.632 -0.259 RESID 128 (S): C 174.830 174.830 173.397 1.433 RESID 128 (S): CA 59.120 59.120 56.819 2.301 RESID 128 (S): CB 63.830 63.830 66.265 -2.435 RESID 128 (S): H 8.182 8.182 7.883 0.299 RESID 129 (K): N 122.520 122.520 124.333 -1.813 RESID 129 (K): HA 4.358 4.358 4.593 -0.235 RESID 129 (K): C 176.750 176.750 175.127 1.623 RESID 129 (K): CA 56.710 56.710 56.851 -0.141 RESID 129 (K): CB 32.760 32.760 31.187 1.573 RESID 129 (K): H 8.154 8.154 8.749 -0.595 RESID 130 (L): N 122.340 122.340 123.760 -1.420 RESID 130 (L): HA 4.328 4.328 4.438 -0.110 RESID 130 (L): C 177.430 177.430 175.103 2.327 RESID 130 (L): CA 57.430 57.430 54.582 2.848 RESID 130 (L): CB 42.380 42.380 43.828 -1.448 RESID 130 (L): H 8.070 8.070 8.359 -0.289 RESID 131 (E): N 121.450 121.450 119.697 1.753 RESID 131 (E): HA 4.295 4.295 4.281 0.014 RESID 131 (E): C 176.920 176.920 177.359 -0.439 RESID 131 (E): CA 56.690 56.690 56.396 0.294 RESID 131 (E): CB 30.380 30.380 30.258 0.122 RESID 131 (E): H 8.250 8.250 8.262 -0.012 RESID 132 (G): N 109.900 109.900 107.764 2.136 RESID 132 (G): C 173.770 173.770 172.954 0.816 RESID 132 (G): CA 45.290 45.290 44.555 0.735 RESID 132 (G): H 8.334 8.334 8.194 0.140 RESID 133 (K): N 121.920 121.920 122.086 -0.166 RESID 133 (K): HA 4.664 4.664 4.901 -0.237 RESID 133 (K): CA 54.150 54.150 53.061 1.089 RESID 133 (K): CB 32.710 32.710 33.031 -0.321 RESID 133 (K): H 8.037 8.037 8.091 -0.054 RESID 134 (P): HA 4.451 4.451 4.403 0.048 RESID 134 (P): C 176.670 176.670 175.805 0.865 RESID 134 (P): CA 62.940 62.940 62.284 0.656 RESID 134 (P): CB 31.890 31.890 32.998 -1.108 RESID 135 (I): N 122.710 122.710 120.363 2.347 RESID 135 (I): HA 4.428 4.428 4.521 -0.093 RESID 135 (I): CA 58.770 58.770 57.233 1.537 RESID 135 (I): CB 38.640 38.640 37.850 0.790 RESID 135 (I): H 8.227 8.227 8.550 -0.323 RESID 136 (P): HA 4.372 4.372 4.709 -0.337 RESID 136 (P): C 176.330 176.330 175.535 0.795 RESID 136 (P): CA 63.250 63.250 62.273 0.977 RESID 136 (P): CB 32.010 32.010 32.352 -0.343 RESID 137 (N): HA 4.941 4.941 5.056 -0.115 RESID 137 (N): CA 51.270 51.270 51.565 -0.295 RESID 137 (N): CB 38.670 38.670 39.566 -0.896 RESID 137 (N): H 8.383 8.383 8.334 0.049 RESID 138 (P): HA 4.404 4.404 4.268 0.136 RESID 138 (P): C 177.210 177.210 176.047 1.163 RESID 138 (P): CA 63.310 63.310 63.813 -0.503 RESID 138 (P): CB 32.100 32.100 32.094 0.006 RESID 139 (L): N 119.860 119.860 117.475 2.385 RESID 139 (L): HA 4.301 4.301 3.921 0.380 RESID 139 (L): C 177.640 177.640 175.648 1.992 RESID 139 (L): CA 55.610 55.610 55.209 0.402 RESID 139 (L): CB 41.540 41.540 40.904 0.636 RESID 139 (L): H 8.096 8.096 7.828 0.268 RESID 140 (L): N 121.040 121.040 124.547 -3.507 RESID 140 (L): HA 4.315 4.315 4.600 -0.285 RESID 140 (L): C 177.840 177.840 176.258 1.582 RESID 140 (L): CA 55.370 55.370 54.467 0.903 RESID 140 (L): CB 42.390 42.390 41.938 0.452 RESID 140 (L): H 7.749 7.749 8.695 -0.946 RESID 141 (G): N 108.960 108.960 111.440 -2.480 RESID 141 (G): C 174.380 174.380 174.448 -0.068 RESID 141 (G): CA 45.650 45.650 45.605 0.045 RESID 141 (G): H 8.231 8.231 8.760 -0.529 RESID 142 (L): N 121.470 121.470 123.093 -1.623 RESID 142 (L): HA 4.336 4.336 4.638 -0.302 RESID 142 (L): C 177.390 177.390 176.132 1.258 RESID 142 (L): CA 55.630 55.630 54.373 1.257 RESID 142 (L): CB 42.600 42.600 40.975 1.625 RESID 142 (L): H 8.004 8.004 7.902 0.102 RESID 143 (D): N 120.770 120.770 120.707 0.063 RESID 143 (D): HA 4.673 4.673 4.696 -0.023 RESID 143 (D): C 176.870 176.870 175.730 1.140 RESID 143 (D): CA 54.400 54.400 53.364 1.036 RESID 143 (D): CB 41.170 41.170 41.425 -0.255 RESID 143 (D): H 8.380 8.380 8.038 0.342 RESID 144 (S): N 116.820 116.820 117.065 -0.245 RESID 144 (S): HA 4.413 4.413 4.554 -0.141 RESID 144 (S): C 175.300 175.300 174.952 0.348 RESID 144 (S): CA 59.190 59.190 59.888 -0.698 RESID 144 (S): CB 63.770 63.770 63.086 0.684 RESID 144 (S): H 8.298 8.298 8.188 0.110 RESID 145 (T): N 114.870 114.870 119.124 -4.254 RESID 145 (T): HA 4.419 4.419 4.624 -0.205 RESID 145 (T): C 175.070 175.070 173.162 1.908 RESID 145 (T): CA 62.880 62.880 61.055 1.825 RESID 145 (T): CB 69.710 69.710 71.147 -1.437 RESID 145 (T): H 8.208 8.208 8.215 -0.007 RESID 146 (R): N 122.450 122.450 121.957 0.493 RESID 146 (R): HA 4.382 4.382 4.720 -0.338 RESID 146 (R): C 176.570 176.570 175.480 1.090 RESID 146 (R): CA 56.350 56.350 55.352 0.998 RESID 146 (R): CB 30.620 30.620 33.813 -3.193 RESID 146 (R): H 8.122 8.122 8.542 -0.420 RESID 147 (T): N 113.830 113.830 119.302 -5.472 RESID 147 (T): HA 4.400 4.400 4.598 -0.198 RESID 147 (T): C 175.200 175.200 173.258 1.942 RESID 147 (T): CA 62.110 62.110 62.178 -0.068 RESID 147 (T): CB 69.950 69.950 69.786 0.164 RESID 147 (T): H 8.039 8.039 8.500 -0.461 N HA C CA CB H RESID 3 (Y): -5.547 0.369 0.436 0.302 0.635 -0.517 RESID 4 (D): -1.992 0.432 0.701 -0.043 1.664 0.041 RESID 5 (V): -5.012 0.006 0.703 1.163 -1.425 -0.138 RESID 6 (V): -2.020 0.084 0.069 0.584 1.264 0.181 RESID 7 (I): -1.904 -0.032 1.457 1.472 -0.277 0.118 RESID 8 (I): -3.262 0.100 ----- 0.924 1.026 0.491 RESID 9 (P): ----- 0.139 -1.183 -0.378 -1.224 ----- RESID 10 (E): 0.006 0.137 -0.337 0.733 1.716 0.199 RESID 11 (S): -3.963 0.247 -0.435 -1.535 1.287 0.153 RESID 12 (F): -2.347 0.176 0.373 1.212 1.411 0.061 RESID 13 (H): -1.763 -0.164 0.776 0.284 -2.692 0.079 RESID 14 (R): 1.007 -0.335 1.741 2.183 -2.245 -0.261 RESID 15 (F): -2.563 0.011 -0.691 -1.843 1.361 -0.269 RESID 16 (D): -5.871 -0.265 -0.146 0.467 -1.402 -0.031 RESID 17 (K): 0.826 -0.028 -0.825 -1.355 -0.386 -0.263 RESID 18 (H): 4.649 -0.061 1.375 0.837 -0.970 -0.142 RESID 19 (N): 1.069 -0.312 1.215 1.575 -1.947 0.477 RESID 20 (M): 4.957 0.483 2.943 -0.637 2.668 -0.406 RESID 21 (E): 2.583 -0.080 2.983 2.146 -1.898 0.467 RESID 22 (H): -3.830 -0.595 1.501 0.026 -2.180 -0.082 RESID 23 (I): -2.369 0.025 1.428 1.607 -2.392 -0.260 RESID 24 (C): -0.404 0.029 ----- -3.588 12.832 0.441 RESID 25 (P): ----- 0.274 ----- ----- ----- ----- RESID 26 (P): ----- 0.442 0.358 0.044 -0.079 ----- RESID 27 (M): -5.178 0.063 0.417 -0.777 -0.525 0.176 RESID 28 (V): -4.763 0.069 1.390 -0.493 0.668 -0.494 RESID 29 (I): 3.195 -0.159 1.895 1.781 -2.270 0.193 RESID 30 (G): -1.928 ----- 1.812 1.533 ----- -0.249 RESID 31 (D): -2.082 -0.580 0.386 1.343 -2.153 1.253 RESID 32 (R): -2.792 0.110 1.680 -0.907 1.229 1.748 RESID 33 (S): -4.050 -0.249 -1.150 0.377 -0.245 -0.404 RESID 34 (Y): -1.490 -0.090 -0.529 -0.085 0.055 1.103 RESID 35 (D): -3.007 -0.079 1.103 -0.487 -0.547 -0.116 RESID 36 (I): 0.439 0.043 0.506 -1.131 -1.089 0.168 RESID 37 (A): 0.027 -0.213 0.432 0.391 -0.092 0.232 RESID 38 (M): -3.120 0.308 1.079 -3.036 -3.003 0.174 RESID 39 (E): 0.723 0.125 1.556 0.619 -0.155 -0.099 RESID 40 (I): 1.391 -0.081 0.295 0.730 -1.324 -0.089 RESID 41 (V): -0.870 -0.166 1.241 0.358 -0.103 0.246 RESID 42 (N): 2.530 -0.037 0.625 0.292 -0.606 -0.031 RESID 43 (G): 3.139 ----- 0.169 0.989 ----- 0.906 RESID 44 (V): 0.361 -0.086 -0.545 0.193 -0.081 0.692 RESID 45 (D): -0.810 0.010 -1.828 0.027 1.926 -0.720 RESID 46 (R): -3.870 -0.213 0.888 1.031 0.355 0.071 RESID 47 (V): -1.306 0.234 0.921 -0.586 0.030 0.503 RESID 48 (I): 2.803 -0.106 0.045 1.249 -0.934 0.343 RESID 49 (K): -2.853 -0.161 0.644 1.374 0.530 -0.646 RESID 50 (A): -4.822 -0.117 1.700 -0.359 0.028 -0.234 RESID 51 (S): -1.419 0.010 -0.810 1.028 0.866 -0.261 RESID 52 (F): 0.598 0.041 -0.093 -0.507 0.868 0.379 RESID 53 (N): -2.286 -0.110 1.515 1.272 -2.817 -0.637 RESID 54 (A): -3.308 -0.376 0.669 1.456 1.764 0.085 RESID 55 (S): -2.208 -0.102 -1.026 0.265 -0.302 -0.228 RESID 56 (V): -4.155 0.476 -1.763 -0.276 2.958 -0.298 RESID 57 (E): -4.307 0.020 -1.015 -0.626 3.374 -0.977 RESID 58 (E): -0.451 -0.177 0.022 0.807 0.153 -0.098 RESID 59 (L): 0.996 -0.007 -0.453 0.576 0.467 -0.848 RESID 60 (E): 0.450 -0.133 1.664 3.006 -0.314 -0.023 RESID 61 (G): 9.270 ----- 0.770 0.669 ----- 0.329 RESID 62 (E): 2.509 0.309 -0.242 -0.581 1.212 0.881 RESID 63 (D): 1.454 -0.047 1.519 0.660 0.247 -0.241 RESID 64 (C): -4.490 -0.053 -0.003 -1.230 13.348 -0.169 RESID 65 (D): 0.676 0.075 0.979 -0.094 -2.663 0.168 RESID 66 (V): 3.674 -0.002 0.701 0.436 -1.268 0.392 RESID 67 (L): -0.601 -0.053 0.641 0.205 -0.022 0.140 RESID 68 (Y): -1.070 0.618 0.176 -1.394 -2.440 -0.179 RESID 69 (R): -0.830 -0.134 -1.835 -0.088 3.120 0.104 RESID 70 (K): -4.336 -0.157 0.809 -0.615 1.291 -0.415 RESID 71 (Y): 1.388 0.116 -0.280 -0.454 0.584 0.248 RESID 72 (T): -2.539 0.032 0.443 0.356 -0.225 -0.506 RESID 73 (L): -3.096 -0.172 0.213 0.652 1.278 -0.473 RESID 74 (E): -2.923 -0.126 0.634 0.941 -1.166 -0.864 RESID 75 (K): 1.137 -0.276 0.662 2.974 -0.244 -0.224 RESID 76 (E): 5.895 -0.141 -1.047 -0.374 0.412 0.527 RESID 77 (G): -4.356 ----- 0.078 0.258 ----- 0.642 RESID 78 (K): 2.643 -0.131 0.286 0.986 -2.481 -0.044 RESID 79 (K): 2.805 0.194 1.358 0.194 -1.229 -0.057 RESID 80 (G): -0.426 ----- -1.166 0.141 ----- -0.030 RESID 81 (I): 2.227 0.093 0.686 -0.753 -0.265 -0.208 RESID 82 (V): -1.879 0.096 -0.526 -0.311 1.496 -0.131 RESID 83 (H): 1.726 0.237 0.509 1.052 3.105 -0.513 RESID 84 (V): -1.415 0.521 0.270 0.597 1.795 0.577 RESID 85 (K): -1.352 0.031 0.085 0.789 -0.036 0.392 RESID 86 (L): -0.190 0.390 -0.590 0.211 1.711 -0.759 RESID 87 (R): 3.145 0.578 1.489 0.260 0.708 0.410 RESID 88 (K): -4.361 0.549 -0.641 1.363 1.199 0.162 RESID 89 (I): -9.530 0.334 1.708 -0.871 -1.079 -0.876 RESID 90 (T): -7.084 0.093 ----- -1.274 0.994 -0.635 RESID 91 (E): ----- -0.223 -0.061 2.083 -0.832 ----- RESID 92 (N): -3.802 0.059 -0.014 -0.681 0.193 -0.098 RESID 93 (C): -0.553 0.280 ----- -2.809 15.212 -0.377 RESID 94 (P): ----- -0.135 ----- ----- ----- ----- RESID 95 (P): ----- 0.126 1.556 -0.050 0.080 ----- RESID 96 (V): 1.362 -0.264 -0.309 1.102 -0.153 0.941 RESID 97 (D): 0.851 -0.091 -0.112 0.093 0.677 -0.183 RESID 98 (G): -1.345 ----- -0.615 1.180 ----- -0.190 RESID 99 (N): -0.569 0.629 0.246 -0.659 0.212 0.551 RESID 100 (R): -4.923 0.168 1.297 0.321 0.302 0.157 RESID 101 (C): -4.797 0.317 ----- -3.192 ----- -0.139 RESID 102 (S): ----- 0.080 0.804 -0.647 1.993 ----- RESID 103 (V): -1.459 0.168 -0.217 0.399 ----- 0.400 RESID 104 (L): 0.583 -0.215 1.355 -0.112 -1.321 0.015 RESID 105 (E): 2.223 -0.236 -1.155 0.721 -2.427 0.355 RESID 106 (F): 1.139 -0.246 -0.867 0.292 0.167 -0.265 RESID 107 (E): -0.939 0.162 -0.787 0.196 0.188 0.170 RESID 108 (R): -0.370 0.097 -0.292 -0.524 0.821 -0.346 RESID 109 (D): -0.172 0.123 -0.458 0.225 0.977 0.199 RESID 110 (I): -2.010 0.134 -0.036 -1.878 -0.644 -0.305 RESID 111 (E): 1.138 0.018 -1.195 0.132 0.009 -0.176 RESID 112 (C): -1.511 -0.036 -0.357 -2.793 15.860 -0.365 RESID 113 (I): -2.780 0.023 -0.986 -0.514 0.713 -0.606 RESID 114 (V): -0.099 -0.061 -0.017 1.192 0.911 -0.580 RESID 115 (K): -1.924 0.193 0.310 -0.696 -0.380 -0.167 RESID 116 (A): -0.580 0.208 1.893 0.217 0.268 -0.409 RESID 117 (I): 1.557 -0.159 -0.203 1.022 0.359 0.423 RESID 118 (E): -0.430 -0.107 0.471 0.719 0.465 0.166 RESID 119 (E): -0.393 -0.140 -0.261 0.444 0.221 0.150 RESID 120 (C): -1.445 0.127 0.189 -3.626 13.470 -0.149 RESID 121 (L): -2.122 -0.102 0.060 0.026 -0.270 -0.167 RESID 122 (A): 0.139 0.159 0.126 -0.353 0.287 0.206 RESID 123 (K): -0.208 -0.026 0.179 1.128 -0.449 -0.119 RESID 124 (G): -2.123 ----- 0.762 1.225 ----- 0.404 RESID 125 (E): -1.935 -0.179 1.586 1.354 0.388 0.097 RESID 126 (L): 2.215 0.368 0.591 0.385 0.977 -0.257 RESID 127 (N): -0.792 0.140 0.890 0.220 -0.031 -0.181 RESID 128 (S): -1.992 -0.259 1.433 2.301 -2.435 0.299 RESID 129 (K): -1.813 -0.235 1.623 -0.141 1.573 -0.595 RESID 130 (L): -1.420 -0.110 2.327 2.848 -1.448 -0.289 RESID 131 (E): 1.753 0.014 -0.439 0.294 0.122 -0.012 RESID 132 (G): 2.136 ----- 0.816 0.735 ----- 0.140 RESID 133 (K): -0.166 -0.237 ----- 1.089 -0.321 -0.054 RESID 134 (P): ----- 0.048 0.865 0.656 -1.108 ----- RESID 135 (I): 2.347 -0.093 ----- 1.537 0.790 -0.323 RESID 136 (P): ----- -0.337 0.795 0.977 -0.343 ----- RESID 137 (N): ----- -0.115 ----- -0.295 -0.896 0.049 RESID 138 (P): ----- 0.136 1.163 -0.503 0.006 ----- RESID 139 (L): 2.385 0.380 1.992 0.402 0.636 0.268 RESID 140 (L): -3.507 -0.285 1.582 0.903 0.452 -0.946 RESID 141 (G): -2.480 ----- -0.068 0.045 ----- -0.529 RESID 142 (L): -1.623 -0.302 1.258 1.257 1.625 0.102 RESID 143 (D): 0.063 -0.023 1.140 1.036 -0.255 0.342 RESID 144 (S): -0.245 -0.141 0.348 -0.698 0.684 0.110 RESID 145 (T): -4.254 -0.205 1.908 1.825 -1.437 -0.007 RESID 146 (R): 0.493 -0.338 1.090 0.998 -3.193 -0.420 RESID 147 (T): -5.472 -0.198 1.942 -0.068 0.164 -0.461 DATA CS_STAT_INFO N RMS: 2.877 ppm Count: 135 Average Difference: 0.921 +/- 2.736 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 155 Average Difference: -0.003 +/- 0.244 ppm DATA CS_STAT_INFO C RMS: 1.067 ppm Count: 136 Average Difference: -0.424 +/- 0.983 ppm DATA CS_STAT_INFO CA RMS: 1.186 ppm Count: 144 Average Difference: -0.221 +/- 1.169 ppm DATA CS_STAT_INFO CB RMS: 3.051 ppm Count: 133 Average Difference: -0.514 +/- 3.018 ppm DATA CS_STAT_INFO HN RMS: 0.436 ppm Count: 136 Average Difference: 0.017 +/- 0.437 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (K): N 124.740 124.740 122.805 1.935 RESID 2 (K): HA 4.810 4.810 5.004 -0.194 RESID 2 (K): C 173.640 173.640 175.576 -1.936 RESID 2 (K): CA 53.960 53.960 54.451 -0.491 RESID 2 (K): CB 34.850 34.850 34.284 0.566 RESID 2 (K): H 8.620 8.620 8.777 -0.157 RESID 3 (Y): N 114.840 114.840 121.751 -6.911 RESID 3 (Y): HA 5.252 5.252 4.935 0.317 RESID 3 (Y): C 174.920 174.920 174.574 0.346 RESID 3 (Y): CA 57.360 57.360 57.295 0.065 RESID 3 (Y): CB 43.170 43.170 41.790 1.380 RESID 3 (Y): H 8.927 8.927 9.555 -0.628 RESID 4 (D): N 119.790 119.790 122.142 -2.352 RESID 4 (D): HA 5.479 5.479 5.136 0.343 RESID 4 (D): C 175.780 175.780 175.140 0.640 RESID 4 (D): CA 52.900 52.900 52.587 0.314 RESID 4 (D): CB 43.970 43.970 43.303 0.667 RESID 4 (D): H 9.170 9.170 9.232 -0.062 RESID 5 (V): N 122.030 122.030 127.428 -5.398 RESID 5 (V): HA 4.722 4.722 4.710 0.012 RESID 5 (V): C 174.520 174.520 173.930 0.590 RESID 5 (V): CA 62.100 62.100 61.082 1.018 RESID 5 (V): CB 31.720 31.720 32.836 -1.116 RESID 5 (V): H 8.733 8.733 8.914 -0.181 RESID 6 (V): N 128.380 128.380 130.907 -2.527 RESID 6 (V): HA 4.646 4.646 4.787 -0.141 RESID 6 (V): C 174.330 174.330 174.385 -0.055 RESID 6 (V): CA 61.750 61.750 61.062 0.688 RESID 6 (V): CB 34.060 34.060 33.010 1.050 RESID 6 (V): H 9.338 9.338 8.966 0.372 RESID 7 (I): N 127.540 127.540 129.290 -1.750 RESID 7 (I): HA 5.160 5.160 5.175 -0.015 RESID 7 (I): C 175.260 175.260 173.464 1.796 RESID 7 (I): CA 60.210 60.210 58.696 1.514 RESID 7 (I): CB 40.100 40.100 40.935 -0.835 RESID 7 (I): H 9.295 9.295 9.233 0.062 RESID 8 (I): N 126.500 126.500 129.567 -3.067 RESID 8 (I): HA 4.762 4.762 4.825 -0.063 RESID 8 (I): CA 58.790 58.790 56.914 1.876 RESID 8 (I): CB 41.100 41.100 41.633 -0.533 RESID 8 (I): H 9.573 9.573 9.098 0.475 RESID 9 (P): HA 5.325 5.325 5.446 -0.121 RESID 9 (P): C 174.390 174.390 175.980 -1.590 RESID 9 (P): CA 61.070 61.070 61.842 -0.772 RESID 9 (P): CB 31.600 31.600 33.173 -1.573 RESID 10 (E): N 120.480 120.480 119.275 1.205 RESID 10 (E): HA 4.773 4.773 4.848 -0.075 RESID 10 (E): C 174.950 174.950 175.127 -0.177 RESID 10 (E): CA 55.600 55.600 54.896 0.704 RESID 10 (E): CB 33.980 33.980 33.134 0.846 RESID 10 (E): H 9.218 9.218 8.997 0.221 RESID 11 (S): N 117.470 117.470 115.937 1.533 RESID 11 (S): HA 4.686 4.686 5.007 -0.321 RESID 11 (S): C 174.460 174.460 174.770 -0.310 RESID 11 (S): CA 57.490 57.490 56.928 0.562 RESID 11 (S): CB 64.820 64.820 64.152 0.668 RESID 11 (S): H 8.595 8.595 8.337 0.258 RESID 12 (F): N 122.760 122.760 125.544 -2.784 RESID 12 (F): HA 4.671 4.671 4.349 0.322 RESID 12 (F): C 175.440 175.440 174.271 1.169 RESID 12 (F): CA 58.580 58.580 57.957 0.623 RESID 12 (F): CB 39.940 39.940 37.344 2.596 RESID 12 (F): H 8.298 8.298 8.105 0.193 RESID 13 (H): N 120.600 120.600 124.621 -4.021 RESID 13 (H): HA 4.615 4.615 4.773 -0.158 RESID 13 (H): C 174.530 174.530 173.108 1.422 RESID 13 (H): CA 55.610 55.610 55.287 0.323 RESID 13 (H): CB 31.000 31.000 33.614 -2.614 RESID 13 (H): H 8.243 8.243 7.798 0.445 RESID 14 (R): N 122.290 122.290 119.648 2.642 RESID 14 (R): HA 4.219 4.219 4.569 -0.350 RESID 14 (R): C 176.070 176.070 175.502 0.568 RESID 14 (R): CA 56.580 56.580 54.403 2.177 RESID 14 (R): CB 30.790 30.790 32.218 -1.428 RESID 14 (R): H 8.320 8.320 8.581 -0.261 RESID 15 (F): N 120.220 120.220 123.228 -3.008 RESID 15 (F): HA 4.696 4.696 4.670 0.026 RESID 15 (F): C 175.550 175.550 176.275 -0.725 RESID 15 (F): CA 57.630 57.630 58.545 -0.916 RESID 15 (F): CB 39.920 39.920 38.240 1.679 RESID 15 (F): H 8.409 8.409 8.937 -0.528 RESID 16 (D): N 121.370 121.370 126.677 -5.307 RESID 16 (D): HA 4.551 4.551 4.561 -0.010 RESID 16 (D): C 176.590 176.590 176.743 -0.153 RESID 16 (D): CA 54.180 54.180 56.332 -2.152 RESID 16 (D): CB 41.410 41.410 41.461 -0.051 RESID 16 (D): H 8.397 8.397 8.495 -0.098 RESID 17 (K): N 119.880 119.880 118.155 1.725 RESID 17 (K): HA 4.167 4.167 4.348 -0.181 RESID 17 (K): C 176.550 176.550 177.162 -0.612 RESID 17 (K): CA 57.110 57.110 57.703 -0.593 RESID 17 (K): CB 32.420 32.420 33.444 -1.024 RESID 17 (K): H 8.188 8.188 8.613 -0.425 RESID 18 (H): N 118.390 118.390 116.704 1.686 RESID 18 (H): HA 4.650 4.650 4.737 -0.087 RESID 18 (H): C 175.020 175.020 174.577 0.443 RESID 18 (H): CA 56.260 56.260 55.940 0.320 RESID 18 (H): CB 30.010 30.010 31.591 -1.581 RESID 18 (H): H 8.339 8.339 8.564 -0.225 RESID 19 (N): N 118.700 118.700 117.411 1.289 RESID 19 (N): HA 4.672 4.672 4.560 0.112 RESID 19 (N): C 175.170 175.170 174.340 0.830 RESID 19 (N): CA 53.800 53.800 53.906 -0.106 RESID 19 (N): CB 38.730 38.730 39.365 -0.635 RESID 19 (N): H 8.287 8.287 8.135 0.152 RESID 20 (M): N 120.140 120.140 113.436 6.704 RESID 20 (M): HA 4.475 4.475 3.784 0.691 RESID 20 (M): C 176.470 176.470 173.595 2.875 RESID 20 (M): CA 55.640 55.640 56.036 -0.396 RESID 20 (M): CB 33.500 33.500 30.201 3.299 RESID 20 (M): H 8.495 8.495 8.519 -0.024 RESID 21 (E): N 120.920 120.920 117.549 3.371 RESID 21 (E): HA 4.201 4.201 4.089 0.112 RESID 21 (E): C 176.380 176.380 173.812 2.568 RESID 21 (E): CA 57.330 57.330 55.081 2.249 RESID 21 (E): CB 30.080 30.080 31.641 -1.561 RESID 21 (E): H 8.450 8.450 7.696 0.754 RESID 22 (H): N 119.650 119.650 124.510 -4.860 RESID 22 (H): HA 4.687 4.687 5.422 -0.735 RESID 22 (H): C 174.470 174.470 173.017 1.453 RESID 22 (H): CA 55.980 55.980 56.048 -0.068 RESID 22 (H): CB 30.530 30.530 32.188 -1.658 RESID 22 (H): H 8.334 8.334 8.623 -0.289 RESID 23 (I): N 121.910 121.910 124.720 -2.810 RESID 23 (I): HA 4.151 4.151 4.378 -0.227 RESID 23 (I): C 175.870 175.870 174.594 1.276 RESID 23 (I): CA 61.170 61.170 58.621 2.549 RESID 23 (I): CB 38.850 38.850 40.645 -1.795 RESID 23 (I): H 7.782 7.782 7.703 0.079 RESID 24 (C): N 124.920 124.920 126.185 -1.265 RESID 24 (C): HA 4.794 4.794 4.773 0.021 RESID 24 (C): CA 53.130 53.130 56.306 -3.176 RESID 24 (C): CB 42.470 42.470 28.819 13.651 RESID 24 (C): H 8.697 8.697 8.347 0.350 RESID 25 (P): HA 4.730 4.730 4.484 0.246 RESID 26 (P): HA 4.754 4.754 4.572 0.182 RESID 26 (P): C 175.820 175.820 175.737 0.083 RESID 26 (P): CA 62.580 62.580 62.589 -0.009 RESID 26 (P): CB 32.590 32.590 32.674 -0.084 RESID 27 (M): N 120.580 120.580 125.205 -4.625 RESID 27 (M): HA 5.180 5.180 5.100 0.080 RESID 27 (M): C 174.810 174.810 174.384 0.426 RESID 27 (M): CA 53.270 53.270 54.890 -1.620 RESID 27 (M): CB 34.580 34.580 35.328 -0.748 RESID 27 (M): H 9.055 9.055 8.991 0.064 RESID 28 (V): N 122.030 122.030 127.211 -5.181 RESID 28 (V): HA 5.093 5.093 4.865 0.228 RESID 28 (V): C 175.710 175.710 174.469 1.241 RESID 28 (V): CA 60.650 60.650 61.297 -0.647 RESID 28 (V): CB 35.470 35.470 34.157 1.313 RESID 28 (V): H 8.575 8.575 8.687 -0.112 RESID 29 (I): N 129.440 129.440 127.425 2.015 RESID 29 (I): HA 4.366 4.366 4.519 -0.153 RESID 29 (I): C 176.490 176.490 174.494 1.996 RESID 29 (I): CA 61.260 61.260 59.208 2.052 RESID 29 (I): CB 37.960 37.960 39.701 -1.741 RESID 29 (I): H 9.200 9.200 8.877 0.323 RESID 30 (G): N 112.580 112.580 115.208 -2.628 RESID 30 (G): C 175.350 175.350 173.353 1.997 RESID 30 (G): CA 46.110 46.110 44.968 1.142 RESID 30 (G): H 8.525 8.525 8.761 -0.236 RESID 31 (D): N 121.320 121.320 122.525 -1.205 RESID 31 (D): HA 4.103 4.103 4.726 -0.623 RESID 31 (D): C 175.530 175.530 175.097 0.433 RESID 31 (D): CA 55.530 55.530 53.882 1.648 RESID 31 (D): CB 39.620 39.620 41.795 -2.175 RESID 31 (D): H 9.133 9.133 8.079 1.054 RESID 32 (R): N 117.600 117.600 119.971 -2.371 RESID 32 (R): HA 5.031 5.031 4.984 0.047 RESID 32 (R): C 177.060 177.060 175.585 1.475 RESID 32 (R): CA 52.790 52.790 53.620 -0.830 RESID 32 (R): CB 34.650 34.650 32.120 2.530 RESID 32 (R): H 9.529 9.529 7.676 1.853 RESID 33 (S): N 116.150 116.150 119.322 -3.172 RESID 33 (S): HA 4.819 4.819 5.368 -0.549 RESID 33 (S): C 174.290 174.290 175.720 -1.430 RESID 33 (S): CA 58.130 58.130 57.590 0.540 RESID 33 (S): CB 64.530 64.530 64.575 -0.045 RESID 33 (S): H 8.400 8.400 8.833 -0.433 RESID 34 (Y): N 122.110 122.110 123.274 -1.164 RESID 34 (Y): HA 3.385 3.385 3.508 -0.123 RESID 34 (Y): C 176.280 176.280 176.743 -0.463 RESID 34 (Y): CA 63.060 63.060 63.361 -0.300 RESID 34 (Y): CB 38.350 38.350 38.224 0.126 RESID 34 (Y): H 9.456 9.456 8.888 0.568 RESID 35 (D): N 114.640 114.640 117.314 -2.674 RESID 35 (D): HA 4.066 4.066 4.264 -0.198 RESID 35 (D): C 179.460 179.460 177.723 1.737 RESID 35 (D): CA 57.380 57.380 57.703 -0.323 RESID 35 (D): CB 39.840 39.840 40.605 -0.765 RESID 35 (D): H 8.611 8.611 8.630 -0.019 RESID 36 (I): N 120.860 120.860 119.693 1.167 RESID 36 (I): HA 3.848 3.848 3.827 0.021 RESID 36 (I): C 178.000 178.000 177.831 0.169 RESID 36 (I): CA 62.660 62.660 62.888 -0.228 RESID 36 (I): CB 36.700 36.700 37.134 -0.434 RESID 36 (I): H 7.298 7.298 7.422 -0.124 RESID 37 (A): N 123.260 123.260 123.606 -0.346 RESID 37 (A): HA 3.732 3.732 3.853 -0.121 RESID 37 (A): C 179.720 179.720 179.173 0.547 RESID 37 (A): CA 55.720 55.720 55.067 0.653 RESID 37 (A): CB 17.980 17.980 18.242 -0.262 RESID 37 (A): H 8.906 8.906 8.729 0.177 RESID 38 (M): N 114.900 114.900 117.385 -2.485 RESID 38 (M): HA 4.282 4.282 4.024 0.258 RESID 38 (M): C 178.940 178.940 178.177 0.763 RESID 38 (M): CA 55.940 55.940 57.850 -1.910 RESID 38 (M): CB 29.570 29.570 32.148 -2.578 RESID 38 (M): H 8.237 8.237 8.373 -0.136 RESID 39 (E): N 120.020 120.020 118.633 1.387 RESID 39 (E): HA 4.101 4.101 4.155 -0.054 RESID 39 (E): C 180.880 180.880 179.503 1.377 RESID 39 (E): CA 59.630 59.630 58.221 1.409 RESID 39 (E): CB 29.050 29.050 29.396 -0.346 RESID 39 (E): H 7.517 7.517 7.730 -0.213 RESID 40 (I): N 122.000 122.000 121.497 0.503 RESID 40 (I): HA 3.710 3.710 3.965 -0.255 RESID 40 (I): C 177.890 177.890 177.248 0.642 RESID 40 (I): CA 65.240 65.240 64.335 0.905 RESID 40 (I): CB 36.900 36.900 38.524 -1.624 RESID 40 (I): H 8.220 8.220 8.263 -0.043 RESID 41 (V): N 120.760 120.760 120.666 0.094 RESID 41 (V): HA 3.386 3.386 3.508 -0.122 RESID 41 (V): C 179.090 179.090 177.358 1.732 RESID 41 (V): CA 67.860 67.860 67.174 0.687 RESID 41 (V): CB 31.330 31.330 31.477 -0.147 RESID 41 (V): H 8.737 8.737 8.642 0.095 RESID 42 (N): N 119.950 119.950 117.993 1.957 RESID 42 (N): HA 4.607 4.607 4.457 0.150 RESID 42 (N): C 178.080 178.080 177.433 0.647 RESID 42 (N): CA 55.880 55.880 56.611 -0.731 RESID 42 (N): CB 37.490 37.490 38.191 -0.700 RESID 42 (N): H 8.542 8.542 8.396 0.146 RESID 43 (G): N 112.070 112.070 108.622 3.448 RESID 43 (G): C 176.070 176.070 176.271 -0.201 RESID 43 (G): CA 47.590 47.590 47.103 0.487 RESID 43 (G): H 8.387 8.387 7.539 0.848 RESID 44 (V): N 122.900 122.900 122.766 0.134 RESID 44 (V): HA 3.527 3.527 3.622 -0.095 RESID 44 (V): C 176.700 176.700 177.500 -0.800 RESID 44 (V): CA 66.840 66.840 66.004 0.836 RESID 44 (V): CB 31.250 31.250 31.077 0.173 RESID 44 (V): H 9.078 9.078 8.252 0.826 RESID 45 (D): N 119.070 119.070 120.097 -1.027 RESID 45 (D): HA 4.192 4.192 4.388 -0.196 RESID 45 (D): C 176.540 176.540 178.473 -1.933 RESID 45 (D): CA 58.490 58.490 57.544 0.946 RESID 45 (D): CB 42.940 42.940 41.162 1.778 RESID 45 (D): H 7.745 7.745 8.735 -0.990 RESID 46 (R): N 115.750 115.750 119.564 -3.814 RESID 46 (R): HA 3.994 3.994 4.193 -0.199 RESID 46 (R): C 179.760 179.760 178.776 0.984 RESID 46 (R): CA 59.630 59.630 58.110 1.520 RESID 46 (R): CB 30.190 30.190 29.881 0.309 RESID 46 (R): H 7.557 7.557 7.760 -0.203 RESID 47 (V): N 118.740 118.740 120.223 -1.483 RESID 47 (V): HA 3.912 3.912 3.806 0.106 RESID 47 (V): C 179.150 179.150 178.191 0.959 RESID 47 (V): CA 66.040 66.040 66.292 -0.252 RESID 47 (V): CB 31.770 31.770 31.290 0.480 RESID 47 (V): H 8.187 8.187 8.119 0.068 RESID 48 (I): N 122.340 122.340 120.423 1.917 RESID 48 (I): HA 3.697 3.697 3.629 0.068 RESID 48 (I): C 178.130 178.130 178.101 0.029 RESID 48 (I): CA 66.640 66.640 65.828 0.812 RESID 48 (I): CB 36.630 36.630 37.233 -0.603 RESID 48 (I): H 8.786 8.786 8.474 0.312 RESID 49 (K): N 116.860 116.860 118.744 -1.884 RESID 49 (K): HA 4.059 4.059 4.165 -0.106 RESID 49 (K): C 178.120 178.120 177.721 0.399 RESID 49 (K): CA 60.270 60.270 58.764 1.506 RESID 49 (K): CB 33.100 33.100 32.510 0.590 RESID 49 (K): H 7.785 7.785 8.208 -0.423 RESID 50 (A): N 117.520 117.520 121.749 -4.229 RESID 50 (A): HA 4.356 4.356 4.766 -0.410 RESID 50 (A): C 179.940 179.940 178.693 1.247 RESID 50 (A): CA 53.960 53.960 53.588 0.372 RESID 50 (A): CB 19.360 19.360 19.384 -0.024 RESID 50 (A): H 7.740 7.740 7.566 0.174 RESID 51 (S): N 111.860 111.860 114.387 -2.527 RESID 51 (S): HA 4.287 4.287 4.491 -0.204 RESID 51 (S): C 172.840 172.840 174.317 -1.477 RESID 51 (S): CA 60.610 60.610 59.480 1.129 RESID 51 (S): CB 64.500 64.500 64.315 0.185 RESID 51 (S): H 7.957 7.957 8.663 -0.706 RESID 52 (F): N 116.210 116.210 117.154 -0.944 RESID 52 (F): HA 4.777 4.777 4.601 0.176 RESID 52 (F): C 174.210 174.210 174.220 -0.010 RESID 52 (F): CA 56.290 56.290 56.492 -0.202 RESID 52 (F): CB 42.580 42.580 41.571 1.009 RESID 52 (F): H 7.901 7.901 7.608 0.293 RESID 53 (N): N 117.890 117.890 121.407 -3.517 RESID 53 (N): HA 4.902 4.902 4.840 0.062 RESID 53 (N): C 175.120 175.120 173.637 1.483 RESID 53 (N): CA 53.950 53.950 52.665 1.285 RESID 53 (N): CB 37.550 37.550 39.288 -1.738 RESID 53 (N): H 8.205 8.205 8.803 -0.598 RESID 54 (A): N 125.300 125.300 128.383 -3.083 RESID 54 (A): HA 5.441 5.441 5.350 0.091 RESID 54 (A): C 176.800 176.800 176.803 -0.003 RESID 54 (A): CA 51.560 51.560 50.187 1.373 RESID 54 (A): CB 24.080 24.080 22.170 1.910 RESID 54 (A): H 8.246 8.246 8.075 0.171 RESID 55 (S): N 115.850 115.850 119.441 -3.591 RESID 55 (S): HA 4.789 4.789 4.709 0.080 RESID 55 (S): C 172.830 172.830 173.606 -0.776 RESID 55 (S): CA 57.200 57.200 57.062 0.138 RESID 55 (S): CB 65.460 65.460 63.322 2.138 RESID 55 (S): H 8.606 8.606 8.888 -0.282 RESID 56 (V): N 121.700 121.700 127.478 -5.778 RESID 56 (V): HA 4.794 4.794 4.686 0.108 RESID 56 (V): C 173.160 173.160 175.034 -1.874 RESID 56 (V): CA 60.010 60.010 60.437 -0.427 RESID 56 (V): CB 35.570 35.570 33.433 2.137 RESID 56 (V): H 8.648 8.648 8.745 -0.097 RESID 57 (E): N 126.130 126.130 129.233 -3.103 RESID 57 (E): HA 4.512 4.512 4.680 -0.168 RESID 57 (E): C 174.090 174.090 174.597 -0.507 RESID 57 (E): CA 54.550 54.550 54.102 0.447 RESID 57 (E): CB 33.910 33.910 32.979 0.931 RESID 57 (E): H 8.122 8.122 9.078 -0.956 RESID 58 (E): N 124.740 124.740 124.541 0.199 RESID 58 (E): HA 4.687 4.687 4.940 -0.253 RESID 58 (E): C 175.410 175.410 175.411 -0.001 RESID 58 (E): CA 55.990 55.990 55.155 0.835 RESID 58 (E): CB 30.330 30.330 30.936 -0.606 RESID 58 (E): H 8.610 8.610 8.606 0.004 RESID 59 (L): N 126.780 126.780 123.268 3.512 RESID 59 (L): HA 4.711 4.711 4.756 -0.045 RESID 59 (L): C 175.970 175.970 175.436 0.534 RESID 59 (L): CA 53.780 53.780 53.142 0.638 RESID 59 (L): CB 45.320 45.320 46.451 -1.131 RESID 59 (L): H 8.259 8.259 8.883 -0.624 RESID 60 (E): N 119.810 119.810 118.281 1.529 RESID 60 (E): HA 4.348 4.348 4.594 -0.246 RESID 60 (E): C 177.560 177.560 175.700 1.860 RESID 60 (E): CA 57.340 57.340 54.913 2.426 RESID 60 (E): CB 30.260 30.260 31.286 -1.026 RESID 60 (E): H 8.258 8.258 8.327 -0.069 RESID 61 (G): N 117.720 117.720 106.877 10.843 RESID 61 (G): C 174.320 174.320 173.719 0.601 RESID 61 (G): CA 44.570 44.570 44.237 0.333 RESID 61 (G): H 8.726 8.726 8.404 0.322 RESID 62 (E): N 121.700 121.700 119.558 2.142 RESID 62 (E): HA 4.531 4.531 4.524 0.007 RESID 62 (E): C 177.690 177.690 176.777 0.913 RESID 62 (E): CA 55.550 55.550 56.133 -0.583 RESID 62 (E): CB 31.300 31.300 30.803 0.497 RESID 62 (E): H 9.337 9.337 8.867 0.470 RESID 63 (D): N 120.760 120.760 124.430 -3.670 RESID 63 (D): HA 4.330 4.330 4.200 0.130 RESID 63 (D): C 178.080 178.080 176.540 1.540 RESID 63 (D): CA 57.930 57.930 57.143 0.787 RESID 63 (D): CB 40.770 40.770 39.341 1.429 RESID 63 (D): H 8.632 8.632 9.085 -0.453 RESID 64 (C): N 113.520 113.520 120.487 -6.967 RESID 64 (C): HA 4.432 4.432 4.561 -0.129 RESID 64 (C): C 173.700 173.700 174.913 -1.213 RESID 64 (C): CA 57.170 57.170 58.339 -1.169 RESID 64 (C): CB 41.210 41.210 27.872 13.338 RESID 64 (C): H 7.962 7.962 8.207 -0.245 RESID 65 (D): N 120.200 120.200 122.127 -1.927 RESID 65 (D): HA 5.190 5.190 4.867 0.323 RESID 65 (D): C 176.540 176.540 176.568 -0.028 RESID 65 (D): CA 54.310 54.310 54.821 -0.511 RESID 65 (D): CB 41.150 41.150 40.483 0.667 RESID 65 (D): H 7.936 7.936 8.082 -0.146 RESID 66 (V): N 122.070 122.070 124.442 -2.372 RESID 66 (V): HA 4.267 4.267 4.161 0.106 RESID 66 (V): C 176.000 176.000 176.192 -0.192 RESID 66 (V): CA 63.190 63.190 63.549 -0.359 RESID 66 (V): CB 32.430 32.430 32.864 -0.434 RESID 66 (V): H 9.431 9.431 9.145 0.286 RESID 67 (L): N 119.700 119.700 119.370 0.330 RESID 67 (L): HA 4.639 4.639 4.724 -0.085 RESID 67 (L): C 174.400 174.400 173.852 0.548 RESID 67 (L): CA 55.100 55.100 54.910 0.190 RESID 67 (L): CB 46.020 46.020 46.438 -0.418 RESID 67 (L): H 7.625 7.625 7.443 0.182 RESID 68 (Y): N 126.330 126.330 125.851 0.479 RESID 68 (Y): HA 5.850 5.850 5.426 0.424 RESID 68 (Y): C 173.460 173.460 173.064 0.396 RESID 68 (Y): CA 54.660 54.660 56.161 -1.501 RESID 68 (Y): CB 38.140 38.140 42.014 -3.874 RESID 68 (Y): H 9.086 9.086 8.623 0.463 RESID 69 (R): N 127.440 127.440 128.916 -1.476 RESID 69 (R): HA 4.860 4.860 5.071 -0.211 RESID 69 (R): C 173.030 173.030 173.943 -0.913 RESID 69 (R): CA 54.430 54.430 54.047 0.383 RESID 69 (R): CB 35.030 35.030 33.310 1.720 RESID 69 (R): H 9.569 9.569 9.330 0.239 RESID 70 (K): N 122.850 122.850 127.495 -4.645 RESID 70 (K): HA 5.005 5.005 5.126 -0.121 RESID 70 (K): C 175.830 175.830 174.387 1.443 RESID 70 (K): CA 54.690 54.690 54.761 -0.071 RESID 70 (K): CB 36.040 36.040 35.956 0.084 RESID 70 (K): H 8.612 8.612 9.044 -0.432 RESID 71 (Y): N 129.420 129.420 124.841 4.579 RESID 71 (Y): HA 5.302 5.302 5.117 0.185 RESID 71 (Y): C 175.710 175.710 175.337 0.373 RESID 71 (Y): CA 56.960 56.960 56.371 0.589 RESID 71 (Y): CB 40.330 40.330 42.275 -1.945 RESID 71 (Y): H 9.762 9.762 9.293 0.469 RESID 72 (T): N 119.820 119.820 121.824 -2.004 RESID 72 (T): HA 4.707 4.707 4.639 0.068 RESID 72 (T): C 173.860 173.860 173.528 0.332 RESID 72 (T): CA 63.250 63.250 62.459 0.791 RESID 72 (T): CB 69.370 69.370 69.256 0.114 RESID 72 (T): H 8.845 8.845 9.226 -0.381 RESID 73 (L): N 125.420 125.420 128.791 -3.371 RESID 73 (L): HA 5.129 5.129 5.407 -0.278 RESID 73 (L): C 175.760 175.760 176.089 -0.329 RESID 73 (L): CA 54.080 54.080 53.357 0.723 RESID 73 (L): CB 45.350 45.350 43.025 2.325 RESID 73 (L): H 8.929 8.929 9.437 -0.508 RESID 74 (E): N 120.090 120.090 121.591 -1.501 RESID 74 (E): HA 5.214 5.214 5.121 0.093 RESID 74 (E): C 175.400 175.400 175.735 -0.335 RESID 74 (E): CA 55.740 55.740 55.178 0.562 RESID 74 (E): CB 33.040 33.040 31.707 1.333 RESID 74 (E): H 8.311 8.311 9.090 -0.779 RESID 75 (K): N 124.230 124.230 126.821 -2.591 RESID 75 (K): HA 4.473 4.473 4.431 0.042 RESID 75 (K): C 175.380 175.380 176.366 -0.986 RESID 75 (K): CA 57.060 57.060 54.647 2.413 RESID 75 (K): CB 35.740 35.740 31.746 3.994 RESID 75 (K): H 8.691 8.691 8.821 -0.130 RESID 76 (E): N 127.760 127.760 124.391 3.369 RESID 76 (E): HA 3.903 3.903 4.016 -0.113 RESID 76 (E): C 176.190 176.190 176.164 0.026 RESID 76 (E): CA 57.450 57.450 57.226 0.224 RESID 76 (E): CB 27.830 27.830 27.651 0.178 RESID 76 (E): H 9.556 9.556 8.246 1.310 RESID 77 (G): N 106.560 106.560 108.591 -2.031 RESID 77 (G): C 174.320 174.320 173.633 0.687 RESID 77 (G): CA 45.640 45.640 44.881 0.759 RESID 77 (G): H 8.928 8.928 8.809 0.119 RESID 78 (K): N 121.600 121.600 122.428 -0.828 RESID 78 (K): HA 4.585 4.585 4.456 0.129 RESID 78 (K): C 175.240 175.240 174.751 0.489 RESID 78 (K): CA 55.380 55.380 55.631 -0.251 RESID 78 (K): CB 33.490 33.490 34.347 -0.857 RESID 78 (K): H 8.015 8.015 7.773 0.242 RESID 79 (K): N 120.990 120.990 119.727 1.263 RESID 79 (K): HA 5.199 5.199 5.254 -0.055 RESID 79 (K): C 176.150 176.150 174.786 1.364 RESID 79 (K): CA 55.070 55.070 54.232 0.838 RESID 79 (K): CB 35.080 35.080 36.492 -1.413 RESID 79 (K): H 8.438 8.438 8.360 0.078 RESID 80 (G): N 107.840 107.840 107.744 0.096 RESID 80 (G): C 170.430 170.430 171.917 -1.487 RESID 80 (G): CA 45.260 45.260 45.753 -0.493 RESID 80 (G): H 8.391 8.391 8.559 -0.168 RESID 81 (I): N 120.670 120.670 120.986 -0.316 RESID 81 (I): HA 5.282 5.282 5.178 0.104 RESID 81 (I): C 175.210 175.210 175.073 0.137 RESID 81 (I): CA 58.640 58.640 60.252 -1.611 RESID 81 (I): CB 42.420 42.420 40.611 1.809 RESID 81 (I): H 8.623 8.623 9.743 -1.120 RESID 82 (V): N 121.970 121.970 125.143 -3.173 RESID 82 (V): HA 4.714 4.714 4.779 -0.065 RESID 82 (V): C 174.230 174.230 174.957 -0.727 RESID 82 (V): CA 61.010 61.010 60.642 0.368 RESID 82 (V): CB 35.260 35.260 32.882 2.378 RESID 82 (V): H 8.967 8.967 9.119 -0.152 RESID 83 (H): N 129.690 129.690 127.653 2.037 RESID 83 (H): HA 5.219 5.219 4.937 0.282 RESID 83 (H): C 174.960 174.960 173.972 0.988 RESID 83 (H): CA 55.440 55.440 54.907 0.533 RESID 83 (H): CB 32.240 32.240 30.883 1.357 RESID 83 (H): H 8.960 8.960 9.460 -0.500 RESID 84 (V): N 125.620 125.620 126.576 -0.956 RESID 84 (V): HA 5.126 5.126 4.656 0.470 RESID 84 (V): C 174.590 174.590 174.236 0.354 RESID 84 (V): CA 62.230 62.230 61.335 0.895 RESID 84 (V): CB 34.020 34.020 32.936 1.084 RESID 84 (V): H 9.834 9.834 9.175 0.659 RESID 85 (K): N 125.370 125.370 126.294 -0.924 RESID 85 (K): HA 5.464 5.464 5.247 0.217 RESID 85 (K): C 174.890 174.890 175.013 -0.123 RESID 85 (K): CA 54.210 54.210 53.561 0.649 RESID 85 (K): CB 36.430 36.430 36.070 0.360 RESID 85 (K): H 9.517 9.517 9.134 0.383 RESID 86 (L): N 123.830 123.830 124.752 -0.922 RESID 86 (L): HA 5.147 5.147 4.759 0.388 RESID 86 (L): C 174.760 174.760 175.878 -1.118 RESID 86 (L): CA 54.210 54.210 53.892 0.318 RESID 86 (L): CB 44.830 44.830 42.645 2.185 RESID 86 (L): H 8.400 8.400 9.149 -0.749 RESID 87 (R): N 128.610 128.610 124.018 4.592 RESID 87 (R): HA 5.473 5.473 5.081 0.392 RESID 87 (R): C 176.130 176.130 175.402 0.728 RESID 87 (R): CA 54.970 54.970 54.649 0.321 RESID 87 (R): CB 34.230 34.230 32.983 1.248 RESID 87 (R): H 9.647 9.647 9.361 0.286 RESID 88 (K): N 122.810 122.810 124.815 -2.005 RESID 88 (K): HA 4.138 4.138 3.942 0.196 RESID 88 (K): C 174.890 174.890 175.320 -0.430 RESID 88 (K): CA 56.330 56.330 55.552 0.778 RESID 88 (K): CB 34.310 34.310 33.101 1.209 RESID 88 (K): H 8.510 8.510 8.593 -0.083 RESID 89 (I): N 120.880 120.880 128.592 -7.712 RESID 89 (I): HA 4.631 4.631 4.304 0.327 RESID 89 (I): C 176.400 176.400 173.679 2.721 RESID 89 (I): CA 60.670 60.670 60.779 -0.109 RESID 89 (I): CB 36.720 36.720 38.446 -1.726 RESID 89 (I): H 7.470 7.470 8.032 -0.562 RESID 90 (T): N 116.610 116.610 120.074 -3.464 RESID 90 (T): HA 4.700 4.700 4.555 0.145 RESID 90 (T): CA 59.100 59.100 60.088 -0.988 RESID 90 (T): CB 72.600 72.600 71.783 0.817 RESID 90 (T): H 7.701 7.701 7.748 -0.047 RESID 91 (E): HA 4.030 4.030 4.199 -0.169 RESID 91 (E): C 177.100 177.100 176.411 0.689 RESID 91 (E): CA 59.640 59.640 57.654 1.986 RESID 91 (E): CB 29.050 29.050 29.057 -0.007 RESID 92 (N): N 113.650 113.650 117.799 -4.149 RESID 92 (N): HA 4.700 4.700 4.768 -0.068 RESID 92 (N): C 174.100 174.100 175.303 -1.203 RESID 92 (N): CA 53.490 53.490 53.668 -0.178 RESID 92 (N): CB 39.270 39.270 38.822 0.448 RESID 92 (N): H 7.915 7.915 7.687 0.228 RESID 93 (C): N 120.190 120.190 122.188 -1.998 RESID 93 (C): HA 5.076 5.076 4.794 0.282 RESID 93 (C): CA 52.610 52.610 56.286 -3.676 RESID 93 (C): CB 42.090 42.090 27.822 14.268 RESID 93 (C): H 7.514 7.514 7.904 -0.390 RESID 94 (P): HA 4.790 4.790 4.698 0.092 RESID 95 (P): HA 4.500 4.500 4.352 0.148 RESID 95 (P): C 177.770 177.770 176.458 1.312 RESID 95 (P): CA 62.740 62.740 63.141 -0.401 RESID 95 (P): CB 32.100 32.100 31.984 0.116 RESID 96 (V): N 123.600 123.600 124.352 -0.752 RESID 96 (V): HA 3.947 3.947 4.126 -0.179 RESID 96 (V): C 175.780 175.780 175.793 -0.013 RESID 96 (V): CA 62.100 62.100 61.674 0.426 RESID 96 (V): CB 32.580 32.580 33.324 -0.744 RESID 96 (V): H 9.071 9.071 8.117 0.954 RESID 97 (D): N 125.400 125.400 122.120 3.280 RESID 97 (D): HA 4.670 4.670 4.873 -0.203 RESID 97 (D): C 175.410 175.410 175.483 -0.073 RESID 97 (D): CA 54.010 54.010 53.026 0.984 RESID 97 (D): CB 41.580 41.580 42.892 -1.312 RESID 97 (D): H 8.313 8.313 8.474 -0.161 RESID 98 (G): N 108.310 108.310 107.832 0.478 RESID 98 (G): C 173.140 173.140 172.936 0.204 RESID 98 (G): CA 45.270 45.270 44.743 0.527 RESID 98 (G): H 7.838 7.838 8.137 -0.299 RESID 99 (N): N 120.050 120.050 120.516 -0.466 RESID 99 (N): HA 5.182 5.182 4.494 0.688 RESID 99 (N): C 174.700 174.700 174.902 -0.202 RESID 99 (N): CA 53.120 53.120 53.873 -0.754 RESID 99 (N): CB 39.360 39.360 38.613 0.747 RESID 99 (N): H 8.685 8.685 8.311 0.374 RESID 100 (R): N 121.100 121.100 125.318 -4.218 RESID 100 (R): HA 4.909 4.909 4.603 0.306 RESID 100 (R): C 176.930 176.930 175.548 1.382 RESID 100 (R): CA 55.810 55.810 55.689 0.121 RESID 100 (R): CB 31.710 31.710 30.470 1.240 RESID 100 (R): H 8.502 8.502 8.093 0.409 RESID 101 (C): N 121.180 121.180 124.894 -3.714 RESID 101 (C): HA 4.706 4.706 4.450 0.256 RESID 101 (C): CA 55.270 55.270 58.833 -3.563 RESID 101 (C): H 8.607 8.607 8.565 0.042 RESID 102 (S): HA 4.565 4.565 4.350 0.215 RESID 102 (S): C 174.220 174.220 173.812 0.408 RESID 102 (S): CA 57.900 57.900 58.781 -0.881 RESID 102 (S): CB 63.700 63.700 63.601 0.099 RESID 103 (V): N 122.910 122.910 125.561 -2.651 RESID 103 (V): HA 4.222 4.222 4.026 0.196 RESID 103 (V): C 175.070 175.070 176.043 -0.973 RESID 103 (V): CA 62.440 62.440 63.285 -0.845 RESID 103 (V): H 8.332 8.332 8.321 0.011 RESID 104 (L): N 125.940 125.940 127.294 -1.354 RESID 104 (L): HA 4.413 4.413 4.693 -0.280 RESID 104 (L): C 177.220 177.220 175.700 1.520 RESID 104 (L): CA 55.930 55.930 54.129 1.801 RESID 104 (L): CB 42.890 42.890 43.920 -1.030 RESID 104 (L): H 8.831 8.831 7.902 0.929 RESID 105 (E): N 120.540 120.540 119.828 0.712 RESID 105 (E): HA 4.411 4.411 4.579 -0.168 RESID 105 (E): C 175.400 175.400 177.940 -2.540 RESID 105 (E): CA 55.890 55.890 55.421 0.469 RESID 105 (E): CB 30.460 30.460 30.605 -0.145 RESID 105 (E): H 8.070 8.070 8.364 -0.294 RESID 106 (F): N 124.060 124.060 122.535 1.525 RESID 106 (F): HA 4.061 4.061 4.231 -0.170 RESID 106 (F): C 175.880 175.880 177.544 -1.664 RESID 106 (F): CA 62.120 62.120 61.968 0.152 RESID 106 (F): CB 39.670 39.670 39.246 0.424 RESID 106 (F): H 8.666 8.666 8.840 -0.174 RESID 107 (E): N 117.290 117.290 117.943 -0.653 RESID 107 (E): HA 3.886 3.886 3.623 0.263 RESID 107 (E): C 178.050 178.050 179.090 -1.040 RESID 107 (E): CA 59.360 59.360 59.192 0.168 RESID 107 (E): CB 29.330 29.330 29.228 0.102 RESID 107 (E): H 8.932 8.932 8.683 0.249 RESID 108 (R): N 117.240 117.240 119.688 -2.448 RESID 108 (R): HA 4.308 4.308 4.165 0.143 RESID 108 (R): C 177.930 177.930 178.012 -0.082 RESID 108 (R): CA 57.120 57.120 58.272 -1.152 RESID 108 (R): CB 31.110 31.110 30.109 1.001 RESID 108 (R): H 7.533 7.533 8.091 -0.558 RESID 109 (D): N 120.040 120.040 120.433 -0.393 RESID 109 (D): HA 4.600 4.600 4.448 0.152 RESID 109 (D): C 177.980 177.980 178.113 -0.133 RESID 109 (D): CA 56.810 56.810 56.507 0.303 RESID 109 (D): CB 41.500 41.500 40.434 1.065 RESID 109 (D): H 8.295 8.295 7.858 0.437 RESID 110 (I): N 118.710 118.710 120.855 -2.145 RESID 110 (I): HA 3.794 3.794 3.664 0.130 RESID 110 (I): C 176.740 176.740 176.611 0.129 RESID 110 (I): CA 61.850 61.850 64.630 -2.780 RESID 110 (I): CB 37.030 37.030 37.864 -0.834 RESID 110 (I): H 8.081 8.081 8.315 -0.234 RESID 111 (E): N 121.140 121.140 120.272 0.868 RESID 111 (E): HA 3.962 3.962 3.898 0.064 RESID 111 (E): C 177.400 177.400 178.440 -1.040 RESID 111 (E): CA 59.600 59.600 59.590 0.010 RESID 111 (E): CB 29.300 29.300 29.408 -0.108 RESID 111 (E): H 7.558 7.558 7.712 -0.154 RESID 112 (C): N 117.380 117.380 118.635 -1.255 RESID 112 (C): HA 4.103 4.103 4.069 0.034 RESID 112 (C): C 176.570 176.570 176.877 -0.307 RESID 112 (C): CA 59.290 59.290 63.180 -3.890 RESID 112 (C): CB 41.910 41.910 26.041 15.869 RESID 112 (C): H 7.739 7.739 8.085 -0.346 RESID 113 (I): N 118.520 118.520 120.662 -2.142 RESID 113 (I): HA 3.833 3.833 3.765 0.068 RESID 113 (I): C 177.220 177.220 178.490 -1.270 RESID 113 (I): CA 63.410 63.410 63.866 -0.456 RESID 113 (I): CB 37.430 37.430 36.402 1.028 RESID 113 (I): H 7.682 7.682 8.051 -0.369 RESID 114 (V): N 120.390 120.390 120.777 -0.387 RESID 114 (V): HA 3.468 3.468 3.527 -0.059 RESID 114 (V): C 177.970 177.970 178.480 -0.510 RESID 114 (V): CA 67.960 67.960 66.869 1.091 RESID 114 (V): CB 31.730 31.730 30.672 1.058 RESID 114 (V): H 7.765 7.765 8.388 -0.623 RESID 115 (K): N 118.840 118.840 119.579 -0.739 RESID 115 (K): HA 4.129 4.129 4.161 -0.032 RESID 115 (K): C 178.870 178.870 179.118 -0.248 RESID 115 (K): CA 59.300 59.300 58.555 0.745 RESID 115 (K): CB 31.910 31.910 31.661 0.249 RESID 115 (K): H 8.314 8.314 8.591 -0.277 RESID 116 (A): N 121.000 121.000 122.727 -1.727 RESID 116 (A): HA 4.226 4.226 4.141 0.085 RESID 116 (A): C 181.600 181.600 180.036 1.564 RESID 116 (A): CA 55.320 55.320 55.004 0.316 RESID 116 (A): CB 18.650 18.650 18.160 0.490 RESID 116 (A): H 7.427 7.427 7.909 -0.482 RESID 117 (I): N 120.090 120.090 118.855 1.235 RESID 117 (I): HA 3.313 3.313 3.505 -0.192 RESID 117 (I): C 177.630 177.630 177.827 -0.197 RESID 117 (I): CA 66.510 66.510 65.669 0.841 RESID 117 (I): CB 37.860 37.860 37.701 0.159 RESID 117 (I): H 8.121 8.121 7.959 0.162 RESID 118 (E): N 119.300 119.300 119.828 -0.528 RESID 118 (E): HA 3.886 3.886 4.058 -0.172 RESID 118 (E): C 179.850 179.850 179.354 0.496 RESID 118 (E): CA 60.760 60.760 60.117 0.643 RESID 118 (E): CB 29.650 29.650 29.472 0.178 RESID 118 (E): H 8.657 8.657 8.714 -0.057 RESID 119 (E): N 119.080 119.080 118.738 0.342 RESID 119 (E): HA 4.068 4.068 4.224 -0.156 RESID 119 (E): C 178.670 178.670 178.813 -0.143 RESID 119 (E): CA 59.390 59.390 58.733 0.656 RESID 119 (E): CB 29.720 29.720 29.646 0.074 RESID 119 (E): H 8.596 8.596 8.531 0.065 RESID 120 (C): N 117.950 117.950 119.060 -1.110 RESID 120 (C): HA 4.442 4.442 4.512 -0.070 RESID 120 (C): C 177.280 177.280 176.930 0.350 RESID 120 (C): CA 58.480 58.480 61.519 -3.039 RESID 120 (C): CB 39.420 39.420 26.472 12.948 RESID 120 (C): H 7.686 7.686 7.350 0.336 RESID 121 (L): N 118.000 118.000 120.227 -2.227 RESID 121 (L): HA 4.021 4.021 4.143 -0.122 RESID 121 (L): C 179.010 179.010 178.830 0.180 RESID 121 (L): CA 57.670 57.670 57.517 0.153 RESID 121 (L): CB 41.380 41.380 42.039 -0.659 RESID 121 (L): H 8.194 8.194 8.096 0.098 RESID 122 (A): N 119.940 119.940 117.937 2.003 RESID 122 (A): HA 4.226 4.226 4.154 0.072 RESID 122 (A): C 179.040 179.040 178.487 0.553 RESID 122 (A): CA 54.160 54.160 53.275 0.885 RESID 122 (A): CB 18.880 18.880 18.812 0.068 RESID 122 (A): H 7.974 7.974 8.062 -0.088 RESID 123 (K): N 117.940 117.940 117.625 0.315 RESID 123 (K): HA 4.191 4.191 4.166 0.025 RESID 123 (K): C 177.770 177.770 176.496 1.274 RESID 123 (K): CA 57.710 57.710 55.601 2.109 RESID 123 (K): CB 32.570 32.570 32.661 -0.091 RESID 123 (K): H 7.774 7.774 7.519 0.255 RESID 124 (G): N 107.510 107.510 106.950 0.560 RESID 124 (G): C 174.290 174.290 173.727 0.563 RESID 124 (G): CA 46.060 46.060 44.286 1.774 RESID 124 (G): H 8.084 8.084 7.111 0.973 RESID 125 (E): N 120.170 120.170 120.186 -0.016 RESID 125 (E): HA 4.318 4.318 3.938 0.380 RESID 125 (E): C 176.940 176.940 175.047 1.893 RESID 125 (E): CA 56.780 56.780 55.703 1.077 RESID 125 (E): CB 30.760 30.760 27.070 3.690 RESID 125 (E): H 7.997 7.997 8.441 -0.444 RESID 126 (L): N 122.210 122.210 121.904 0.306 RESID 126 (L): HA 4.310 4.310 4.430 -0.120 RESID 126 (L): C 177.320 177.320 175.336 1.984 RESID 126 (L): CA 55.940 55.940 54.283 1.657 RESID 126 (L): CB 42.540 42.540 42.279 0.261 RESID 126 (L): H 8.218 8.218 7.828 0.390 RESID 127 (N): N 119.250 119.250 121.468 -2.218 RESID 127 (N): HA 4.694 4.694 4.853 -0.159 RESID 127 (N): C 175.720 175.720 173.828 1.892 RESID 127 (N): CA 53.930 53.930 53.359 0.571 RESID 127 (N): CB 38.970 38.970 41.155 -2.185 RESID 127 (N): H 8.445 8.445 9.221 -0.776 RESID 128 (S): N 116.060 116.060 121.111 -5.051 RESID 128 (S): HA 4.373 4.373 4.695 -0.322 RESID 128 (S): C 174.830 174.830 173.761 1.069 RESID 128 (S): CA 59.120 59.120 59.470 -0.350 RESID 128 (S): CB 63.830 63.830 63.695 0.135 RESID 128 (S): H 8.182 8.182 8.367 -0.185 RESID 129 (K): N 122.520 122.520 126.999 -4.479 RESID 129 (K): HA 4.358 4.358 4.520 -0.162 RESID 129 (K): C 176.750 176.750 174.468 2.282 RESID 129 (K): CA 56.710 56.710 55.927 0.783 RESID 129 (K): CB 32.760 32.760 34.825 -2.064 RESID 129 (K): H 8.154 8.154 8.455 -0.301 RESID 130 (L): N 122.340 122.340 120.391 1.949 RESID 130 (L): HA 4.328 4.328 4.875 -0.547 RESID 130 (L): C 177.430 177.430 175.474 1.956 RESID 130 (L): CA 57.430 57.430 55.230 2.200 RESID 130 (L): CB 42.380 42.380 43.392 -1.012 RESID 130 (L): H 8.070 8.070 8.494 -0.424 RESID 131 (E): N 121.450 121.450 125.320 -3.870 RESID 131 (E): HA 4.295 4.295 4.471 -0.176 RESID 131 (E): C 176.920 176.920 175.472 1.448 RESID 131 (E): CA 56.690 56.690 56.383 0.307 RESID 131 (E): CB 30.380 30.380 30.933 -0.553 RESID 131 (E): H 8.250 8.250 8.777 -0.527 RESID 132 (G): N 109.900 109.900 110.187 -0.287 RESID 132 (G): C 173.770 173.770 172.744 1.026 RESID 132 (G): CA 45.290 45.290 45.262 0.028 RESID 132 (G): H 8.334 8.334 8.044 0.290 RESID 133 (K): N 121.920 121.920 121.900 0.020 RESID 133 (K): HA 4.664 4.664 4.703 -0.039 RESID 133 (K): CA 54.150 54.150 53.749 0.401 RESID 133 (K): CB 32.710 32.710 34.867 -2.157 RESID 133 (K): H 8.037 8.037 8.218 -0.181 RESID 134 (P): HA 4.451 4.451 4.655 -0.204 RESID 134 (P): C 176.670 176.670 175.736 0.934 RESID 134 (P): CA 62.940 62.940 63.070 -0.130 RESID 134 (P): CB 31.890 31.890 31.971 -0.081 RESID 135 (I): N 122.710 122.710 125.873 -3.163 RESID 135 (I): HA 4.428 4.428 4.614 -0.186 RESID 135 (I): CA 58.770 58.770 56.639 2.131 RESID 135 (I): CB 38.640 38.640 39.606 -0.966 RESID 135 (I): H 8.227 8.227 8.280 -0.053 RESID 136 (P): HA 4.372 4.372 4.542 -0.170 RESID 136 (P): C 176.330 176.330 175.645 0.685 RESID 136 (P): CA 63.250 63.250 62.146 1.104 RESID 136 (P): CB 32.010 32.010 32.057 -0.047 RESID 137 (N): HA 4.941 4.941 4.976 -0.035 RESID 137 (N): CA 51.270 51.270 50.649 0.621 RESID 137 (N): CB 38.670 38.670 40.065 -1.395 RESID 137 (N): H 8.383 8.383 8.420 -0.037 RESID 138 (P): HA 4.404 4.404 4.453 -0.049 RESID 138 (P): C 177.210 177.210 175.902 1.308 RESID 138 (P): CA 63.310 63.310 62.951 0.359 RESID 138 (P): CB 32.100 32.100 30.098 2.002 RESID 139 (L): N 119.860 119.860 125.581 -5.721 RESID 139 (L): HA 4.301 4.301 4.497 -0.196 RESID 139 (L): C 177.640 177.640 174.726 2.914 RESID 139 (L): CA 55.610 55.610 53.347 2.263 RESID 139 (L): CB 41.540 41.540 41.016 0.524 RESID 139 (L): H 8.096 8.096 8.111 -0.015 RESID 140 (L): N 121.040 121.040 116.979 4.061 RESID 140 (L): HA 4.315 4.315 4.637 -0.322 RESID 140 (L): C 177.840 177.840 177.806 0.034 RESID 140 (L): CA 55.370 55.370 55.275 0.095 RESID 140 (L): CB 42.390 42.390 42.809 -0.419 RESID 140 (L): H 7.749 7.749 7.398 0.351 RESID 141 (G): N 108.960 108.960 110.113 -1.153 RESID 141 (G): C 174.380 174.380 174.298 0.082 RESID 141 (G): CA 45.650 45.650 45.004 0.646 RESID 141 (G): H 8.231 8.231 8.573 -0.342 RESID 142 (L): N 121.470 121.470 124.611 -3.141 RESID 142 (L): HA 4.336 4.336 4.393 -0.057 RESID 142 (L): C 177.390 177.390 175.209 2.181 RESID 142 (L): CA 55.630 55.630 54.715 0.915 RESID 142 (L): CB 42.600 42.600 41.361 1.239 RESID 142 (L): H 8.004 8.004 7.752 0.252 RESID 143 (D): N 120.770 120.770 124.660 -3.890 RESID 143 (D): HA 4.673 4.673 4.888 -0.215 RESID 143 (D): C 176.870 176.870 175.314 1.556 RESID 143 (D): CA 54.400 54.400 52.625 1.775 RESID 143 (D): CB 41.170 41.170 44.282 -3.112 RESID 143 (D): H 8.380 8.380 7.958 0.422 RESID 144 (S): N 116.820 116.820 119.262 -2.442 RESID 144 (S): HA 4.413 4.413 4.765 -0.352 RESID 144 (S): C 175.300 175.300 174.327 0.973 RESID 144 (S): CA 59.190 59.190 57.327 1.863 RESID 144 (S): CB 63.770 63.770 64.080 -0.310 RESID 144 (S): H 8.298 8.298 8.397 -0.099 RESID 145 (T): N 114.870 114.870 120.892 -6.022 RESID 145 (T): HA 4.419 4.419 4.133 0.286 RESID 145 (T): C 175.070 175.070 174.439 0.631 RESID 145 (T): CA 62.880 62.880 63.778 -0.897 RESID 145 (T): CB 69.710 69.710 68.730 0.980 RESID 145 (T): H 8.208 8.208 8.442 -0.234 RESID 146 (R): N 122.450 122.450 128.377 -5.927 RESID 146 (R): HA 4.382 4.382 4.565 -0.183 RESID 146 (R): C 176.570 176.570 174.403 2.167 RESID 146 (R): CA 56.350 56.350 55.289 1.061 RESID 146 (R): CB 30.620 30.620 32.414 -1.794 RESID 146 (R): H 8.122 8.122 8.273 -0.151 RESID 147 (T): N 113.830 113.830 118.889 -5.059 RESID 147 (T): HA 4.400 4.400 4.496 -0.096 RESID 147 (T): C 175.200 175.200 174.011 1.189 RESID 147 (T): CA 62.110 62.110 61.567 0.543 RESID 147 (T): CB 69.950 69.950 69.427 0.523 RESID 147 (T): H 8.039 8.039 8.272 -0.233 N HA C CA CB H RESID 3 (Y): -6.911 0.317 0.346 0.065 1.380 -0.628 RESID 4 (D): -2.352 0.343 0.640 0.314 0.667 -0.062 RESID 5 (V): -5.398 0.012 0.590 1.018 -1.116 -0.181 RESID 6 (V): -2.527 -0.141 -0.055 0.688 1.050 0.372 RESID 7 (I): -1.750 -0.015 1.796 1.514 -0.835 0.062 RESID 8 (I): -3.067 -0.063 ----- 1.876 -0.533 0.475 RESID 9 (P): ----- -0.121 -1.590 -0.772 -1.573 ----- RESID 10 (E): 1.205 -0.075 -0.177 0.704 0.846 0.221 RESID 11 (S): 1.533 -0.321 -0.310 0.562 0.668 0.258 RESID 12 (F): -2.784 0.322 1.169 0.623 2.596 0.193 RESID 13 (H): -4.021 -0.158 1.422 0.323 -2.614 0.445 RESID 14 (R): 2.642 -0.350 0.568 2.177 -1.428 -0.261 RESID 15 (F): -3.008 0.026 -0.725 -0.916 1.679 -0.528 RESID 16 (D): -5.307 -0.010 -0.153 -2.152 -0.051 -0.098 RESID 17 (K): 1.725 -0.181 -0.612 -0.593 -1.024 -0.425 RESID 18 (H): 1.686 -0.087 0.443 0.320 -1.581 -0.225 RESID 19 (N): 1.289 0.112 0.830 -0.106 -0.635 0.152 RESID 20 (M): 6.704 0.691 2.875 -0.396 3.299 -0.024 RESID 21 (E): 3.371 0.112 2.568 2.249 -1.561 0.754 RESID 22 (H): -4.860 -0.735 1.453 -0.068 -1.658 -0.289 RESID 23 (I): -2.810 -0.227 1.276 2.549 -1.795 0.079 RESID 24 (C): -1.265 0.021 ----- -3.176 13.651 0.350 RESID 25 (P): ----- 0.246 ----- ----- ----- ----- RESID 26 (P): ----- 0.182 0.083 -0.009 -0.084 ----- RESID 27 (M): -4.625 0.080 0.426 -1.620 -0.748 0.064 RESID 28 (V): -5.181 0.228 1.241 -0.647 1.313 -0.112 RESID 29 (I): 2.015 -0.153 1.996 2.052 -1.741 0.323 RESID 30 (G): -2.628 ----- 1.997 1.142 ----- -0.236 RESID 31 (D): -1.205 -0.623 0.433 1.648 -2.175 1.054 RESID 32 (R): -2.371 0.047 1.475 -0.830 2.530 1.853 RESID 33 (S): -3.172 -0.549 -1.430 0.540 -0.045 -0.433 RESID 34 (Y): -1.164 -0.123 -0.463 -0.300 0.126 0.568 RESID 35 (D): -2.674 -0.198 1.737 -0.323 -0.765 -0.019 RESID 36 (I): 1.167 0.021 0.169 -0.228 -0.434 -0.124 RESID 37 (A): -0.346 -0.121 0.547 0.653 -0.262 0.177 RESID 38 (M): -2.485 0.258 0.763 -1.910 -2.578 -0.136 RESID 39 (E): 1.387 -0.054 1.377 1.409 -0.346 -0.213 RESID 40 (I): 0.503 -0.255 0.642 0.905 -1.624 -0.043 RESID 41 (V): 0.094 -0.122 1.732 0.687 -0.147 0.095 RESID 42 (N): 1.957 0.150 0.647 -0.731 -0.700 0.146 RESID 43 (G): 3.448 ----- -0.201 0.487 ----- 0.848 RESID 44 (V): 0.134 -0.095 -0.800 0.836 0.173 0.826 RESID 45 (D): -1.027 -0.196 -1.933 0.946 1.778 -0.990 RESID 46 (R): -3.814 -0.199 0.984 1.520 0.309 -0.203 RESID 47 (V): -1.483 0.106 0.959 -0.252 0.480 0.068 RESID 48 (I): 1.917 0.068 0.029 0.812 -0.603 0.312 RESID 49 (K): -1.884 -0.106 0.399 1.506 0.590 -0.423 RESID 50 (A): -4.229 -0.410 1.247 0.372 -0.024 0.174 RESID 51 (S): -2.527 -0.204 -1.477 1.129 0.185 -0.706 RESID 52 (F): -0.944 0.176 -0.010 -0.202 1.009 0.293 RESID 53 (N): -3.517 0.062 1.483 1.285 -1.738 -0.598 RESID 54 (A): -3.083 0.091 -0.003 1.373 1.910 0.171 RESID 55 (S): -3.591 0.080 -0.776 0.138 2.138 -0.282 RESID 56 (V): -5.778 0.108 -1.874 -0.427 2.137 -0.097 RESID 57 (E): -3.103 -0.168 -0.507 0.447 0.931 -0.956 RESID 58 (E): 0.199 -0.253 -0.001 0.835 -0.606 0.004 RESID 59 (L): 3.512 -0.045 0.534 0.638 -1.131 -0.624 RESID 60 (E): 1.529 -0.246 1.860 2.426 -1.026 -0.069 RESID 61 (G): 10.843 ----- 0.601 0.333 ----- 0.322 RESID 62 (E): 2.142 0.007 0.913 -0.583 0.497 0.470 RESID 63 (D): -3.670 0.130 1.540 0.787 1.429 -0.453 RESID 64 (C): -6.967 -0.129 -1.213 -1.169 13.338 -0.245 RESID 65 (D): -1.927 0.323 -0.028 -0.511 0.667 -0.146 RESID 66 (V): -2.372 0.106 -0.192 -0.359 -0.434 0.286 RESID 67 (L): 0.330 -0.085 0.548 0.190 -0.418 0.182 RESID 68 (Y): 0.479 0.424 0.396 -1.501 -3.874 0.463 RESID 69 (R): -1.476 -0.211 -0.913 0.383 1.720 0.239 RESID 70 (K): -4.645 -0.121 1.443 -0.071 0.084 -0.432 RESID 71 (Y): 4.579 0.185 0.373 0.589 -1.945 0.469 RESID 72 (T): -2.004 0.068 0.332 0.791 0.114 -0.381 RESID 73 (L): -3.371 -0.278 -0.329 0.723 2.325 -0.508 RESID 74 (E): -1.501 0.093 -0.335 0.562 1.333 -0.779 RESID 75 (K): -2.591 0.042 -0.986 2.413 3.994 -0.130 RESID 76 (E): 3.369 -0.113 0.026 0.224 0.178 1.310 RESID 77 (G): -2.031 ----- 0.687 0.759 ----- 0.119 RESID 78 (K): -0.828 0.129 0.489 -0.251 -0.857 0.242 RESID 79 (K): 1.263 -0.055 1.364 0.838 -1.413 0.078 RESID 80 (G): 0.096 ----- -1.487 -0.493 ----- -0.168 RESID 81 (I): -0.316 0.104 0.137 -1.611 1.809 -1.120 RESID 82 (V): -3.173 -0.065 -0.727 0.368 2.378 -0.152 RESID 83 (H): 2.037 0.282 0.988 0.533 1.357 -0.500 RESID 84 (V): -0.956 0.470 0.354 0.895 1.084 0.659 RESID 85 (K): -0.924 0.217 -0.123 0.649 0.360 0.383 RESID 86 (L): -0.922 0.388 -1.118 0.318 2.185 -0.749 RESID 87 (R): 4.592 0.392 0.728 0.321 1.248 0.286 RESID 88 (K): -2.005 0.196 -0.430 0.778 1.209 -0.083 RESID 89 (I): -7.712 0.327 2.721 -0.109 -1.726 -0.562 RESID 90 (T): -3.464 0.145 ----- -0.988 0.817 -0.047 RESID 91 (E): ----- -0.169 0.689 1.986 -0.007 ----- RESID 92 (N): -4.149 -0.068 -1.203 -0.178 0.448 0.228 RESID 93 (C): -1.998 0.282 ----- -3.676 14.268 -0.390 RESID 94 (P): ----- 0.092 ----- ----- ----- ----- RESID 95 (P): ----- 0.148 1.312 -0.401 0.116 ----- RESID 96 (V): -0.752 -0.179 -0.013 0.426 -0.744 0.954 RESID 97 (D): 3.280 -0.203 -0.073 0.984 -1.312 -0.161 RESID 98 (G): 0.478 ----- 0.204 0.527 ----- -0.299 RESID 99 (N): -0.466 0.688 -0.202 -0.754 0.747 0.374 RESID 100 (R): -4.218 0.306 1.382 0.121 1.240 0.409 RESID 101 (C): -3.714 0.256 ----- -3.563 ----- 0.042 RESID 102 (S): ----- 0.215 0.408 -0.881 0.099 ----- RESID 103 (V): -2.651 0.196 -0.973 -0.845 ----- 0.011 RESID 104 (L): -1.354 -0.280 1.520 1.801 -1.030 0.929 RESID 105 (E): 0.712 -0.168 -2.540 0.469 -0.145 -0.294 RESID 106 (F): 1.525 -0.170 -1.664 0.152 0.424 -0.174 RESID 107 (E): -0.653 0.263 -1.040 0.168 0.102 0.249 RESID 108 (R): -2.448 0.143 -0.082 -1.152 1.001 -0.558 RESID 109 (D): -0.393 0.152 -0.133 0.303 1.065 0.437 RESID 110 (I): -2.145 0.130 0.129 -2.780 -0.834 -0.234 RESID 111 (E): 0.868 0.064 -1.040 0.010 -0.108 -0.154 RESID 112 (C): -1.255 0.034 -0.307 -3.890 15.869 -0.346 RESID 113 (I): -2.142 0.068 -1.270 -0.456 1.028 -0.369 RESID 114 (V): -0.387 -0.059 -0.510 1.091 1.058 -0.623 RESID 115 (K): -0.739 -0.032 -0.248 0.745 0.249 -0.277 RESID 116 (A): -1.727 0.085 1.564 0.316 0.490 -0.482 RESID 117 (I): 1.235 -0.192 -0.197 0.841 0.159 0.162 RESID 118 (E): -0.528 -0.172 0.496 0.643 0.178 -0.057 RESID 119 (E): 0.342 -0.156 -0.143 0.656 0.074 0.065 RESID 120 (C): -1.110 -0.070 0.350 -3.039 12.948 0.336 RESID 121 (L): -2.227 -0.122 0.180 0.153 -0.659 0.098 RESID 122 (A): 2.003 0.072 0.553 0.885 0.068 -0.088 RESID 123 (K): 0.315 0.025 1.274 2.109 -0.091 0.255 RESID 124 (G): 0.560 ----- 0.563 1.774 ----- 0.973 RESID 125 (E): -0.016 0.380 1.893 1.077 3.690 -0.444 RESID 126 (L): 0.306 -0.120 1.984 1.657 0.261 0.390 RESID 127 (N): -2.218 -0.159 1.892 0.571 -2.185 -0.776 RESID 128 (S): -5.051 -0.322 1.069 -0.350 0.135 -0.185 RESID 129 (K): -4.479 -0.162 2.282 0.783 -2.064 -0.301 RESID 130 (L): 1.949 -0.547 1.956 2.200 -1.012 -0.424 RESID 131 (E): -3.870 -0.176 1.448 0.307 -0.553 -0.527 RESID 132 (G): -0.287 ----- 1.026 0.028 ----- 0.290 RESID 133 (K): 0.020 -0.039 ----- 0.401 -2.157 -0.181 RESID 134 (P): ----- -0.204 0.934 -0.130 -0.081 ----- RESID 135 (I): -3.163 -0.186 ----- 2.131 -0.966 -0.053 RESID 136 (P): ----- -0.170 0.685 1.104 -0.047 ----- RESID 137 (N): ----- -0.035 ----- 0.621 -1.395 -0.037 RESID 138 (P): ----- -0.049 1.308 0.359 2.002 ----- RESID 139 (L): -5.721 -0.196 2.914 2.263 0.524 -0.015 RESID 140 (L): 4.061 -0.322 0.034 0.095 -0.419 0.351 RESID 141 (G): -1.153 ----- 0.082 0.646 ----- -0.342 RESID 142 (L): -3.141 -0.057 2.181 0.915 1.239 0.252 RESID 143 (D): -3.890 -0.215 1.556 1.775 -3.112 0.422 RESID 144 (S): -2.442 -0.352 0.973 1.863 -0.310 -0.099 RESID 145 (T): -6.022 0.286 0.631 -0.897 0.980 -0.234 RESID 146 (R): -5.927 -0.183 2.167 1.061 -1.794 -0.151 RESID 147 (T): -5.059 -0.096 1.189 0.543 0.523 -0.233 DATA CS_STAT_INFO N RMS: 3.091 ppm Count: 135 Average Difference: 1.184 +/- 2.865 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 155 Average Difference: 0.005 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 1.160 ppm Count: 136 Average Difference: -0.417 +/- 1.087 ppm DATA CS_STAT_INFO CA RMS: 1.228 ppm Count: 144 Average Difference: -0.285 +/- 1.198 ppm DATA CS_STAT_INFO CB RMS: 3.039 ppm Count: 133 Average Difference: -0.573 +/- 2.996 ppm DATA CS_STAT_INFO HN RMS: 0.453 ppm Count: 136 Average Difference: 0.008 +/- 0.455 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (K): N 124.740 124.740 120.145 4.595 RESID 2 (K): HA 4.810 4.810 4.679 0.131 RESID 2 (K): C 173.640 173.640 175.552 -1.912 RESID 2 (K): CA 53.960 53.960 55.899 -1.939 RESID 2 (K): CB 34.850 34.850 33.956 0.894 RESID 2 (K): H 8.620 8.620 8.715 -0.095 RESID 3 (Y): N 114.840 114.840 121.791 -6.951 RESID 3 (Y): HA 5.252 5.252 5.077 0.175 RESID 3 (Y): C 174.920 174.920 174.833 0.087 RESID 3 (Y): CA 57.360 57.360 57.261 0.099 RESID 3 (Y): CB 43.170 43.170 41.747 1.423 RESID 3 (Y): H 8.927 8.927 9.414 -0.487 RESID 4 (D): N 119.790 119.790 122.167 -2.377 RESID 4 (D): HA 5.479 5.479 5.122 0.357 RESID 4 (D): C 175.780 175.780 174.806 0.974 RESID 4 (D): CA 52.900 52.900 52.965 -0.065 RESID 4 (D): CB 43.970 43.970 42.763 1.208 RESID 4 (D): H 9.170 9.170 9.166 0.004 RESID 5 (V): N 122.030 122.030 126.679 -4.649 RESID 5 (V): HA 4.722 4.722 4.795 -0.073 RESID 5 (V): C 174.520 174.520 173.805 0.715 RESID 5 (V): CA 62.100 62.100 60.674 1.426 RESID 5 (V): CB 31.720 31.720 33.394 -1.674 RESID 5 (V): H 8.733 8.733 9.020 -0.287 RESID 6 (V): N 128.380 128.380 130.009 -1.629 RESID 6 (V): HA 4.646 4.646 4.602 0.044 RESID 6 (V): C 174.330 174.330 174.368 -0.038 RESID 6 (V): CA 61.750 61.750 61.133 0.617 RESID 6 (V): CB 34.060 34.060 32.998 1.062 RESID 6 (V): H 9.338 9.338 9.132 0.206 RESID 7 (I): N 127.540 127.540 129.336 -1.796 RESID 7 (I): HA 5.160 5.160 5.125 0.035 RESID 7 (I): C 175.260 175.260 173.779 1.481 RESID 7 (I): CA 60.210 60.210 58.504 1.706 RESID 7 (I): CB 40.100 40.100 40.837 -0.737 RESID 7 (I): H 9.295 9.295 9.165 0.130 RESID 8 (I): N 126.500 126.500 130.328 -3.828 RESID 8 (I): HA 4.762 4.762 4.634 0.128 RESID 8 (I): CA 58.790 58.790 57.679 1.111 RESID 8 (I): CB 41.100 41.100 38.477 2.623 RESID 8 (I): H 9.573 9.573 9.191 0.382 RESID 9 (P): HA 5.325 5.325 5.171 0.154 RESID 9 (P): C 174.390 174.390 175.808 -1.418 RESID 9 (P): CA 61.070 61.070 61.733 -0.663 RESID 9 (P): CB 31.600 31.600 32.370 -0.770 RESID 10 (E): N 120.480 120.480 120.505 -0.025 RESID 10 (E): HA 4.773 4.773 4.724 0.049 RESID 10 (E): C 174.950 174.950 175.139 -0.189 RESID 10 (E): CA 55.600 55.600 55.502 0.098 RESID 10 (E): CB 33.980 33.980 33.469 0.511 RESID 10 (E): H 9.218 9.218 9.311 -0.093 RESID 11 (S): N 117.470 117.470 119.939 -2.469 RESID 11 (S): HA 4.686 4.686 4.835 -0.149 RESID 11 (S): C 174.460 174.460 174.990 -0.530 RESID 11 (S): CA 57.490 57.490 58.141 -0.651 RESID 11 (S): CB 64.820 64.820 64.132 0.688 RESID 11 (S): H 8.595 8.595 8.305 0.290 RESID 12 (F): N 122.760 122.760 126.478 -3.718 RESID 12 (F): HA 4.671 4.671 4.536 0.135 RESID 12 (F): C 175.440 175.440 174.467 0.973 RESID 12 (F): CA 58.580 58.580 58.002 0.578 RESID 12 (F): CB 39.940 39.940 38.616 1.324 RESID 12 (F): H 8.298 8.298 8.539 -0.241 RESID 13 (H): N 120.600 120.600 123.338 -2.738 RESID 13 (H): HA 4.615 4.615 4.896 -0.281 RESID 13 (H): C 174.530 174.530 174.173 0.357 RESID 13 (H): CA 55.610 55.610 55.388 0.222 RESID 13 (H): CB 31.000 31.000 33.872 -2.872 RESID 13 (H): H 8.243 8.243 8.299 -0.056 RESID 14 (R): N 122.290 122.290 124.889 -2.599 RESID 14 (R): HA 4.219 4.219 4.452 -0.233 RESID 14 (R): C 176.070 176.070 175.932 0.138 RESID 14 (R): CA 56.580 56.580 55.354 1.226 RESID 14 (R): CB 30.790 30.790 30.206 0.584 RESID 14 (R): H 8.320 8.320 8.808 -0.488 RESID 15 (F): N 120.220 120.220 128.014 -7.794 RESID 15 (F): HA 4.696 4.696 4.542 0.154 RESID 15 (F): C 175.550 175.550 175.158 0.392 RESID 15 (F): CA 57.630 57.630 59.365 -1.736 RESID 15 (F): CB 39.920 39.920 38.612 1.308 RESID 15 (F): H 8.409 8.409 8.535 -0.126 RESID 16 (D): N 121.370 121.370 128.135 -6.765 RESID 16 (D): HA 4.551 4.551 4.574 -0.023 RESID 16 (D): C 176.590 176.590 175.832 0.758 RESID 16 (D): CA 54.180 54.180 55.354 -1.174 RESID 16 (D): CB 41.410 41.410 42.786 -1.376 RESID 16 (D): H 8.397 8.397 8.444 -0.047 RESID 17 (K): N 119.880 119.880 117.843 2.037 RESID 17 (K): HA 4.167 4.167 4.168 -0.001 RESID 17 (K): C 176.550 176.550 176.489 0.061 RESID 17 (K): CA 57.110 57.110 57.703 -0.593 RESID 17 (K): CB 32.420 32.420 33.983 -1.563 RESID 17 (K): H 8.188 8.188 8.130 0.058 RESID 18 (H): N 118.390 118.390 115.295 3.095 RESID 18 (H): HA 4.650 4.650 4.638 0.012 RESID 18 (H): C 175.020 175.020 174.002 1.018 RESID 18 (H): CA 56.260 56.260 55.884 0.376 RESID 18 (H): CB 30.010 30.010 31.948 -1.938 RESID 18 (H): H 8.339 8.339 8.363 -0.024 RESID 19 (N): N 118.700 118.700 116.952 1.748 RESID 19 (N): HA 4.672 4.672 4.634 0.038 RESID 19 (N): C 175.170 175.170 174.247 0.923 RESID 19 (N): CA 53.800 53.800 52.691 1.109 RESID 19 (N): CB 38.730 38.730 39.703 -0.973 RESID 19 (N): H 8.287 8.287 8.205 0.082 RESID 20 (M): N 120.140 120.140 114.538 5.602 RESID 20 (M): HA 4.475 4.475 4.253 0.222 RESID 20 (M): C 176.470 176.470 174.127 2.343 RESID 20 (M): CA 55.640 55.640 56.030 -0.390 RESID 20 (M): CB 33.500 33.500 31.088 2.412 RESID 20 (M): H 8.495 8.495 8.767 -0.272 RESID 21 (E): N 120.920 120.920 120.913 0.007 RESID 21 (E): HA 4.201 4.201 4.580 -0.379 RESID 21 (E): C 176.380 176.380 173.447 2.933 RESID 21 (E): CA 57.330 57.330 56.908 0.422 RESID 21 (E): CB 30.080 30.080 33.200 -3.120 RESID 21 (E): H 8.450 8.450 8.114 0.336 RESID 22 (H): N 119.650 119.650 124.696 -5.046 RESID 22 (H): HA 4.687 4.687 4.634 0.053 RESID 22 (H): C 174.470 174.470 172.658 1.812 RESID 22 (H): CA 55.980 55.980 56.064 -0.084 RESID 22 (H): CB 30.530 30.530 30.654 -0.124 RESID 22 (H): H 8.334 8.334 8.771 -0.437 RESID 23 (I): N 121.910 121.910 124.150 -2.240 RESID 23 (I): HA 4.151 4.151 4.171 -0.020 RESID 23 (I): C 175.870 175.870 175.434 0.436 RESID 23 (I): CA 61.170 61.170 59.106 2.064 RESID 23 (I): CB 38.850 38.850 38.973 -0.123 RESID 23 (I): H 7.782 7.782 8.074 -0.292 RESID 24 (C): N 124.920 124.920 126.743 -1.823 RESID 24 (C): HA 4.794 4.794 4.710 0.084 RESID 24 (C): CA 53.130 53.130 56.226 -3.096 RESID 24 (C): CB 42.470 42.470 28.618 13.852 RESID 24 (C): H 8.697 8.697 8.385 0.312 RESID 25 (P): HA 4.730 4.730 4.546 0.184 RESID 26 (P): HA 4.754 4.754 4.568 0.186 RESID 26 (P): C 175.820 175.820 175.691 0.129 RESID 26 (P): CA 62.580 62.580 62.637 -0.057 RESID 26 (P): CB 32.590 32.590 32.515 0.075 RESID 27 (M): N 120.580 120.580 121.806 -1.226 RESID 27 (M): HA 5.180 5.180 4.739 0.441 RESID 27 (M): C 174.810 174.810 174.330 0.480 RESID 27 (M): CA 53.270 53.270 54.404 -1.134 RESID 27 (M): CB 34.580 34.580 36.595 -2.015 RESID 27 (M): H 9.055 9.055 8.951 0.104 RESID 28 (V): N 122.030 122.030 125.069 -3.039 RESID 28 (V): HA 5.093 5.093 4.993 0.100 RESID 28 (V): C 175.710 175.710 174.178 1.532 RESID 28 (V): CA 60.650 60.650 60.671 -0.021 RESID 28 (V): CB 35.470 35.470 34.960 0.510 RESID 28 (V): H 8.575 8.575 8.271 0.304 RESID 29 (I): N 129.440 129.440 126.267 3.173 RESID 29 (I): HA 4.366 4.366 4.476 -0.110 RESID 29 (I): C 176.490 176.490 174.457 2.033 RESID 29 (I): CA 61.260 61.260 59.356 1.904 RESID 29 (I): CB 37.960 37.960 38.112 -0.152 RESID 29 (I): H 9.200 9.200 9.072 0.128 RESID 30 (G): N 112.580 112.580 112.743 -0.163 RESID 30 (G): C 175.350 175.350 174.070 1.280 RESID 30 (G): CA 46.110 46.110 44.580 1.530 RESID 30 (G): H 8.525 8.525 8.929 -0.404 RESID 31 (D): N 121.320 121.320 120.564 0.756 RESID 31 (D): HA 4.103 4.103 4.622 -0.519 RESID 31 (D): C 175.530 175.530 175.503 0.027 RESID 31 (D): CA 55.530 55.530 53.779 1.751 RESID 31 (D): CB 39.620 39.620 41.787 -2.167 RESID 31 (D): H 9.133 9.133 7.993 1.140 RESID 32 (R): N 117.600 117.600 121.173 -3.573 RESID 32 (R): HA 5.031 5.031 4.906 0.125 RESID 32 (R): C 177.060 177.060 175.822 1.238 RESID 32 (R): CA 52.790 52.790 54.046 -1.256 RESID 32 (R): CB 34.650 34.650 32.389 2.261 RESID 32 (R): H 9.529 9.529 7.797 1.732 RESID 33 (S): N 116.150 116.150 119.556 -3.406 RESID 33 (S): HA 4.819 4.819 5.097 -0.278 RESID 33 (S): C 174.290 174.290 175.520 -1.230 RESID 33 (S): CA 58.130 58.130 57.934 0.196 RESID 33 (S): CB 64.530 64.530 64.352 0.178 RESID 33 (S): H 8.400 8.400 8.839 -0.439 RESID 34 (Y): N 122.110 122.110 123.689 -1.579 RESID 34 (Y): HA 3.385 3.385 3.466 -0.081 RESID 34 (Y): C 176.280 176.280 176.805 -0.525 RESID 34 (Y): CA 63.060 63.060 63.543 -0.483 RESID 34 (Y): CB 38.350 38.350 38.201 0.149 RESID 34 (Y): H 9.456 9.456 8.615 0.841 RESID 35 (D): N 114.640 114.640 118.689 -4.049 RESID 35 (D): HA 4.066 4.066 4.219 -0.153 RESID 35 (D): C 179.460 179.460 178.566 0.894 RESID 35 (D): CA 57.380 57.380 58.192 -0.812 RESID 35 (D): CB 39.840 39.840 40.288 -0.448 RESID 35 (D): H 8.611 8.611 8.662 -0.051 RESID 36 (I): N 120.860 120.860 120.162 0.698 RESID 36 (I): HA 3.848 3.848 3.764 0.084 RESID 36 (I): C 178.000 178.000 177.361 0.639 RESID 36 (I): CA 62.660 62.660 64.038 -1.378 RESID 36 (I): CB 36.700 36.700 37.835 -1.135 RESID 36 (I): H 7.298 7.298 7.414 -0.116 RESID 37 (A): N 123.260 123.260 123.481 -0.221 RESID 37 (A): HA 3.732 3.732 3.844 -0.112 RESID 37 (A): C 179.720 179.720 178.989 0.731 RESID 37 (A): CA 55.720 55.720 55.049 0.671 RESID 37 (A): CB 17.980 17.980 18.210 -0.230 RESID 37 (A): H 8.906 8.906 8.558 0.348 RESID 38 (M): N 114.900 114.900 118.183 -3.283 RESID 38 (M): HA 4.282 4.282 3.933 0.349 RESID 38 (M): C 178.940 178.940 177.878 1.062 RESID 38 (M): CA 55.940 55.940 57.949 -2.009 RESID 38 (M): CB 29.570 29.570 32.146 -2.576 RESID 38 (M): H 8.237 8.237 8.442 -0.205 RESID 39 (E): N 120.020 120.020 120.392 -0.372 RESID 39 (E): HA 4.101 4.101 3.976 0.125 RESID 39 (E): C 180.880 180.880 179.009 1.871 RESID 39 (E): CA 59.630 59.630 59.356 0.274 RESID 39 (E): CB 29.050 29.050 29.742 -0.692 RESID 39 (E): H 7.517 7.517 7.554 -0.037 RESID 40 (I): N 122.000 122.000 120.905 1.095 RESID 40 (I): HA 3.710 3.710 3.929 -0.219 RESID 40 (I): C 177.890 177.890 177.398 0.492 RESID 40 (I): CA 65.240 65.240 63.632 1.608 RESID 40 (I): CB 36.900 36.900 38.145 -1.245 RESID 40 (I): H 8.220 8.220 8.250 -0.030 RESID 41 (V): N 120.760 120.760 120.383 0.377 RESID 41 (V): HA 3.386 3.386 3.436 -0.050 RESID 41 (V): C 179.090 179.090 177.487 1.603 RESID 41 (V): CA 67.860 67.860 67.309 0.551 RESID 41 (V): CB 31.330 31.330 31.174 0.156 RESID 41 (V): H 8.737 8.737 8.436 0.301 RESID 42 (N): N 119.950 119.950 118.368 1.582 RESID 42 (N): HA 4.607 4.607 4.457 0.150 RESID 42 (N): C 178.080 178.080 177.714 0.366 RESID 42 (N): CA 55.880 55.880 56.359 -0.479 RESID 42 (N): CB 37.490 37.490 38.467 -0.977 RESID 42 (N): H 8.542 8.542 8.506 0.036 RESID 43 (G): N 112.070 112.070 108.955 3.115 RESID 43 (G): C 176.070 176.070 176.214 -0.144 RESID 43 (G): CA 47.590 47.590 47.112 0.478 RESID 43 (G): H 8.387 8.387 8.065 0.322 RESID 44 (V): N 122.900 122.900 122.470 0.430 RESID 44 (V): HA 3.527 3.527 3.486 0.041 RESID 44 (V): C 176.700 176.700 177.046 -0.346 RESID 44 (V): CA 66.840 66.840 66.665 0.175 RESID 44 (V): CB 31.250 31.250 31.465 -0.215 RESID 44 (V): H 9.078 9.078 8.228 0.850 RESID 45 (D): N 119.070 119.070 119.664 -0.594 RESID 45 (D): HA 4.192 4.192 4.283 -0.091 RESID 45 (D): C 176.540 176.540 178.353 -1.813 RESID 45 (D): CA 58.490 58.490 58.192 0.298 RESID 45 (D): CB 42.940 42.940 40.939 2.001 RESID 45 (D): H 7.745 7.745 8.486 -0.741 RESID 46 (R): N 115.750 115.750 119.589 -3.839 RESID 46 (R): HA 3.994 3.994 4.137 -0.143 RESID 46 (R): C 179.760 179.760 179.010 0.750 RESID 46 (R): CA 59.630 59.630 59.394 0.236 RESID 46 (R): CB 30.190 30.190 30.316 -0.126 RESID 46 (R): H 7.557 7.557 7.907 -0.350 RESID 47 (V): N 118.740 118.740 119.852 -1.112 RESID 47 (V): HA 3.912 3.912 3.832 0.080 RESID 47 (V): C 179.150 179.150 178.185 0.965 RESID 47 (V): CA 66.040 66.040 66.872 -0.832 RESID 47 (V): CB 31.770 31.770 31.744 0.026 RESID 47 (V): H 8.187 8.187 7.818 0.369 RESID 48 (I): N 122.340 122.340 121.132 1.208 RESID 48 (I): HA 3.697 3.697 3.498 0.199 RESID 48 (I): C 178.130 178.130 178.073 0.057 RESID 48 (I): CA 66.640 66.640 65.860 0.780 RESID 48 (I): CB 36.630 36.630 37.314 -0.684 RESID 48 (I): H 8.786 8.786 8.469 0.317 RESID 49 (K): N 116.860 116.860 119.127 -2.267 RESID 49 (K): HA 4.059 4.059 4.115 -0.056 RESID 49 (K): C 178.120 178.120 178.636 -0.516 RESID 49 (K): CA 60.270 60.270 59.579 0.691 RESID 49 (K): CB 33.100 33.100 32.419 0.681 RESID 49 (K): H 7.785 7.785 8.360 -0.575 RESID 50 (A): N 117.520 117.520 119.439 -1.919 RESID 50 (A): HA 4.356 4.356 4.508 -0.152 RESID 50 (A): C 179.940 179.940 179.612 0.328 RESID 50 (A): CA 53.960 53.960 53.974 -0.014 RESID 50 (A): CB 19.360 19.360 19.589 -0.229 RESID 50 (A): H 7.740 7.740 7.906 -0.166 RESID 51 (S): N 111.860 111.860 114.549 -2.689 RESID 51 (S): HA 4.287 4.287 4.489 -0.202 RESID 51 (S): C 172.840 172.840 174.160 -1.320 RESID 51 (S): CA 60.610 60.610 60.581 0.028 RESID 51 (S): CB 64.500 64.500 64.841 -0.341 RESID 51 (S): H 7.957 7.957 8.354 -0.397 RESID 52 (F): N 116.210 116.210 117.244 -1.034 RESID 52 (F): HA 4.777 4.777 4.648 0.129 RESID 52 (F): C 174.210 174.210 174.579 -0.369 RESID 52 (F): CA 56.290 56.290 56.752 -0.462 RESID 52 (F): CB 42.580 42.580 41.450 1.130 RESID 52 (F): H 7.901 7.901 7.962 -0.061 RESID 53 (N): N 117.890 117.890 121.435 -3.545 RESID 53 (N): HA 4.902 4.902 4.956 -0.054 RESID 53 (N): C 175.120 175.120 173.658 1.462 RESID 53 (N): CA 53.950 53.950 52.124 1.826 RESID 53 (N): CB 37.550 37.550 39.969 -2.420 RESID 53 (N): H 8.205 8.205 9.050 -0.845 RESID 54 (A): N 125.300 125.300 127.891 -2.591 RESID 54 (A): HA 5.441 5.441 4.770 0.671 RESID 54 (A): C 176.800 176.800 176.275 0.525 RESID 54 (A): CA 51.560 51.560 50.819 0.741 RESID 54 (A): CB 24.080 24.080 21.543 2.537 RESID 54 (A): H 8.246 8.246 8.456 -0.210 RESID 55 (S): N 115.850 115.850 117.582 -1.732 RESID 55 (S): HA 4.789 4.789 4.828 -0.039 RESID 55 (S): C 172.830 172.830 172.984 -0.154 RESID 55 (S): CA 57.200 57.200 57.231 -0.031 RESID 55 (S): CB 65.460 65.460 64.350 1.110 RESID 55 (S): H 8.606 8.606 8.589 0.017 RESID 56 (V): N 121.700 121.700 125.704 -4.004 RESID 56 (V): HA 4.794 4.794 3.918 0.876 RESID 56 (V): C 173.160 173.160 174.400 -1.240 RESID 56 (V): CA 60.010 60.010 60.829 -0.819 RESID 56 (V): CB 35.570 35.570 32.521 3.049 RESID 56 (V): H 8.648 8.648 8.666 -0.018 RESID 57 (E): N 126.130 126.130 129.720 -3.590 RESID 57 (E): HA 4.512 4.512 4.526 -0.014 RESID 57 (E): C 174.090 174.090 174.716 -0.626 RESID 57 (E): CA 54.550 54.550 54.807 -0.257 RESID 57 (E): CB 33.910 33.910 32.370 1.540 RESID 57 (E): H 8.122 8.122 8.137 -0.015 RESID 58 (E): N 124.740 124.740 124.325 0.415 RESID 58 (E): HA 4.687 4.687 4.829 -0.142 RESID 58 (E): C 175.410 175.410 175.989 -0.579 RESID 58 (E): CA 55.990 55.990 56.457 -0.467 RESID 58 (E): CB 30.330 30.330 30.600 -0.270 RESID 58 (E): H 8.610 8.610 8.662 -0.052 RESID 59 (L): N 126.780 126.780 124.345 2.435 RESID 59 (L): HA 4.711 4.711 4.672 0.039 RESID 59 (L): C 175.970 175.970 176.022 -0.052 RESID 59 (L): CA 53.780 53.780 53.610 0.170 RESID 59 (L): CB 45.320 45.320 46.258 -0.938 RESID 59 (L): H 8.259 8.259 9.004 -0.745 RESID 60 (E): N 119.810 119.810 119.838 -0.028 RESID 60 (E): HA 4.348 4.348 4.401 -0.053 RESID 60 (E): C 177.560 177.560 176.585 0.975 RESID 60 (E): CA 57.340 57.340 55.651 1.689 RESID 60 (E): CB 30.260 30.260 30.676 -0.416 RESID 60 (E): H 8.258 8.258 8.513 -0.255 RESID 61 (G): N 117.720 117.720 110.847 6.873 RESID 61 (G): C 174.320 174.320 173.313 1.007 RESID 61 (G): CA 44.570 44.570 44.613 -0.043 RESID 61 (G): H 8.726 8.726 8.612 0.114 RESID 62 (E): N 121.700 121.700 121.661 0.039 RESID 62 (E): HA 4.531 4.531 4.357 0.174 RESID 62 (E): C 177.690 177.690 176.859 0.831 RESID 62 (E): CA 55.550 55.550 56.024 -0.474 RESID 62 (E): CB 31.300 31.300 30.450 0.851 RESID 62 (E): H 9.337 9.337 8.360 0.977 RESID 63 (D): N 120.760 120.760 123.501 -2.741 RESID 63 (D): HA 4.330 4.330 4.250 0.080 RESID 63 (D): C 178.080 178.080 175.418 2.662 RESID 63 (D): CA 57.930 57.930 57.291 0.639 RESID 63 (D): CB 40.770 40.770 39.843 0.927 RESID 63 (D): H 8.632 8.632 8.994 -0.362 RESID 64 (C): N 113.520 113.520 120.751 -7.231 RESID 64 (C): HA 4.432 4.432 4.560 -0.128 RESID 64 (C): C 173.700 173.700 174.143 -0.443 RESID 64 (C): CA 57.170 57.170 57.371 -0.201 RESID 64 (C): CB 41.210 41.210 28.174 13.036 RESID 64 (C): H 7.962 7.962 8.187 -0.225 RESID 65 (D): N 120.200 120.200 122.929 -2.729 RESID 65 (D): HA 5.190 5.190 4.785 0.405 RESID 65 (D): C 176.540 176.540 176.538 0.002 RESID 65 (D): CA 54.310 54.310 55.617 -1.307 RESID 65 (D): CB 41.150 41.150 41.494 -0.344 RESID 65 (D): H 7.936 7.936 8.312 -0.376 RESID 66 (V): N 122.070 122.070 121.848 0.222 RESID 66 (V): HA 4.267 4.267 4.196 0.071 RESID 66 (V): C 176.000 176.000 175.746 0.254 RESID 66 (V): CA 63.190 63.190 62.861 0.329 RESID 66 (V): CB 32.430 32.430 32.834 -0.404 RESID 66 (V): H 9.431 9.431 9.126 0.305 RESID 67 (L): N 119.700 119.700 120.290 -0.590 RESID 67 (L): HA 4.639 4.639 4.739 -0.100 RESID 67 (L): C 174.400 174.400 173.597 0.803 RESID 67 (L): CA 55.100 55.100 54.730 0.370 RESID 67 (L): CB 46.020 46.020 45.959 0.061 RESID 67 (L): H 7.625 7.625 7.570 0.055 RESID 68 (Y): N 126.330 126.330 125.969 0.361 RESID 68 (Y): HA 5.850 5.850 5.580 0.270 RESID 68 (Y): C 173.460 173.460 173.666 -0.206 RESID 68 (Y): CA 54.660 54.660 56.094 -1.434 RESID 68 (Y): CB 38.140 38.140 42.479 -4.339 RESID 68 (Y): H 9.086 9.086 8.845 0.241 RESID 69 (R): N 127.440 127.440 126.486 0.954 RESID 69 (R): HA 4.860 4.860 5.377 -0.517 RESID 69 (R): C 173.030 173.030 174.407 -1.377 RESID 69 (R): CA 54.430 54.430 54.611 -0.181 RESID 69 (R): CB 35.030 35.030 33.500 1.530 RESID 69 (R): H 9.569 9.569 9.432 0.137 RESID 70 (K): N 122.850 122.850 124.942 -2.092 RESID 70 (K): HA 5.005 5.005 5.488 -0.483 RESID 70 (K): C 175.830 175.830 175.548 0.282 RESID 70 (K): CA 54.690 54.690 54.233 0.456 RESID 70 (K): CB 36.040 36.040 33.474 2.566 RESID 70 (K): H 8.612 8.612 8.991 -0.379 RESID 71 (Y): N 129.420 129.420 126.612 2.808 RESID 71 (Y): HA 5.302 5.302 5.164 0.138 RESID 71 (Y): C 175.710 175.710 176.052 -0.342 RESID 71 (Y): CA 56.960 56.960 56.845 0.115 RESID 71 (Y): CB 40.330 40.330 39.508 0.822 RESID 71 (Y): H 9.762 9.762 9.405 0.357 RESID 72 (T): N 119.820 119.820 122.257 -2.437 RESID 72 (T): HA 4.707 4.707 4.863 -0.156 RESID 72 (T): C 173.860 173.860 173.446 0.414 RESID 72 (T): CA 63.250 63.250 62.680 0.570 RESID 72 (T): CB 69.370 69.370 68.838 0.532 RESID 72 (T): H 8.845 8.845 9.209 -0.364 RESID 73 (L): N 125.420 125.420 127.706 -2.286 RESID 73 (L): HA 5.129 5.129 5.534 -0.405 RESID 73 (L): C 175.760 175.760 175.907 -0.147 RESID 73 (L): CA 54.080 54.080 52.792 1.288 RESID 73 (L): CB 45.350 45.350 44.635 0.715 RESID 73 (L): H 8.929 8.929 9.483 -0.554 RESID 74 (E): N 120.090 120.090 119.670 0.420 RESID 74 (E): HA 5.214 5.214 5.574 -0.360 RESID 74 (E): C 175.400 175.400 175.037 0.363 RESID 74 (E): CA 55.740 55.740 55.316 0.424 RESID 74 (E): CB 33.040 33.040 34.279 -1.239 RESID 74 (E): H 8.311 8.311 8.878 -0.567 RESID 75 (K): N 124.230 124.230 122.991 1.239 RESID 75 (K): HA 4.473 4.473 4.721 -0.248 RESID 75 (K): C 175.380 175.380 174.957 0.423 RESID 75 (K): CA 57.060 57.060 54.425 2.635 RESID 75 (K): CB 35.740 35.740 36.181 -0.441 RESID 75 (K): H 8.691 8.691 9.019 -0.328 RESID 76 (E): N 127.760 127.760 120.584 7.176 RESID 76 (E): HA 3.903 3.903 4.102 -0.199 RESID 76 (E): C 176.190 176.190 177.144 -0.954 RESID 76 (E): CA 57.450 57.450 56.848 0.602 RESID 76 (E): CB 27.830 27.830 26.802 1.028 RESID 76 (E): H 9.556 9.556 8.780 0.776 RESID 77 (G): N 106.560 106.560 112.886 -6.326 RESID 77 (G): C 174.320 174.320 173.601 0.719 RESID 77 (G): CA 45.640 45.640 45.008 0.632 RESID 77 (G): H 8.928 8.928 8.455 0.473 RESID 78 (K): N 121.600 121.600 120.183 1.417 RESID 78 (K): HA 4.585 4.585 4.640 -0.055 RESID 78 (K): C 175.240 175.240 174.386 0.854 RESID 78 (K): CA 55.380 55.380 55.334 0.046 RESID 78 (K): CB 33.490 33.490 35.781 -2.291 RESID 78 (K): H 8.015 8.015 7.804 0.211 RESID 79 (K): N 120.990 120.990 121.710 -0.720 RESID 79 (K): HA 5.199 5.199 5.088 0.111 RESID 79 (K): C 176.150 176.150 174.575 1.575 RESID 79 (K): CA 55.070 55.070 54.316 0.754 RESID 79 (K): CB 35.080 35.080 36.081 -1.001 RESID 79 (K): H 8.438 8.438 8.515 -0.077 RESID 80 (G): N 107.840 107.840 108.792 -0.952 RESID 80 (G): C 170.430 170.430 171.714 -1.284 RESID 80 (G): CA 45.260 45.260 45.427 -0.167 RESID 80 (G): H 8.391 8.391 8.446 -0.055 RESID 81 (I): N 120.670 120.670 118.712 1.958 RESID 81 (I): HA 5.282 5.282 5.419 -0.137 RESID 81 (I): C 175.210 175.210 174.601 0.609 RESID 81 (I): CA 58.640 58.640 59.597 -0.957 RESID 81 (I): CB 42.420 42.420 42.502 -0.082 RESID 81 (I): H 8.623 8.623 9.180 -0.557 RESID 82 (V): N 121.970 121.970 124.187 -2.217 RESID 82 (V): HA 4.714 4.714 4.732 -0.018 RESID 82 (V): C 174.230 174.230 174.986 -0.756 RESID 82 (V): CA 61.010 61.010 60.716 0.294 RESID 82 (V): CB 35.260 35.260 32.658 2.602 RESID 82 (V): H 8.967 8.967 9.122 -0.155 RESID 83 (H): N 129.690 129.690 128.197 1.493 RESID 83 (H): HA 5.219 5.219 5.011 0.208 RESID 83 (H): C 174.960 174.960 174.066 0.894 RESID 83 (H): CA 55.440 55.440 55.375 0.065 RESID 83 (H): CB 32.240 32.240 30.319 1.921 RESID 83 (H): H 8.960 8.960 9.455 -0.495 RESID 84 (V): N 125.620 125.620 127.032 -1.412 RESID 84 (V): HA 5.126 5.126 4.526 0.600 RESID 84 (V): C 174.590 174.590 174.399 0.191 RESID 84 (V): CA 62.230 62.230 61.108 1.121 RESID 84 (V): CB 34.020 34.020 31.786 2.234 RESID 84 (V): H 9.834 9.834 9.193 0.641 RESID 85 (K): N 125.370 125.370 126.841 -1.471 RESID 85 (K): HA 5.464 5.464 5.278 0.186 RESID 85 (K): C 174.890 174.890 174.670 0.220 RESID 85 (K): CA 54.210 54.210 53.751 0.459 RESID 85 (K): CB 36.430 36.430 36.015 0.415 RESID 85 (K): H 9.517 9.517 9.218 0.299 RESID 86 (L): N 123.830 123.830 125.441 -1.611 RESID 86 (L): HA 5.147 5.147 4.808 0.340 RESID 86 (L): C 174.760 174.760 175.936 -1.176 RESID 86 (L): CA 54.210 54.210 54.292 -0.082 RESID 86 (L): CB 44.830 44.830 42.716 2.114 RESID 86 (L): H 8.400 8.400 9.247 -0.847 RESID 87 (R): N 128.610 128.610 123.466 5.144 RESID 87 (R): HA 5.473 5.473 5.029 0.444 RESID 87 (R): C 176.130 176.130 175.336 0.794 RESID 87 (R): CA 54.970 54.970 53.758 1.212 RESID 87 (R): CB 34.230 34.230 32.602 1.627 RESID 87 (R): H 9.647 9.647 9.248 0.399 RESID 88 (K): N 122.810 122.810 121.942 0.868 RESID 88 (K): HA 4.138 4.138 3.786 0.352 RESID 88 (K): C 174.890 174.890 175.411 -0.521 RESID 88 (K): CA 56.330 56.330 55.092 1.238 RESID 88 (K): CB 34.310 34.310 31.248 3.062 RESID 88 (K): H 8.510 8.510 7.961 0.549 RESID 89 (I): N 120.880 120.880 128.936 -8.056 RESID 89 (I): HA 4.631 4.631 4.179 0.452 RESID 89 (I): C 176.400 176.400 174.607 1.793 RESID 89 (I): CA 60.670 60.670 61.404 -0.734 RESID 89 (I): CB 36.720 36.720 38.151 -1.431 RESID 89 (I): H 7.470 7.470 7.964 -0.494 RESID 90 (T): N 116.610 116.610 121.754 -5.144 RESID 90 (T): HA 4.700 4.700 4.650 0.050 RESID 90 (T): CA 59.100 59.100 60.222 -1.122 RESID 90 (T): CB 72.600 72.600 71.169 1.431 RESID 90 (T): H 7.701 7.701 7.983 -0.282 RESID 91 (E): HA 4.030 4.030 4.225 -0.195 RESID 91 (E): C 177.100 177.100 176.436 0.664 RESID 91 (E): CA 59.640 59.640 58.013 1.627 RESID 91 (E): CB 29.050 29.050 29.307 -0.257 RESID 92 (N): N 113.650 113.650 118.152 -4.502 RESID 92 (N): HA 4.700 4.700 4.663 0.036 RESID 92 (N): C 174.100 174.100 174.868 -0.768 RESID 92 (N): CA 53.490 53.490 53.244 0.246 RESID 92 (N): CB 39.270 39.270 39.967 -0.697 RESID 92 (N): H 7.915 7.915 7.675 0.240 RESID 93 (C): N 120.190 120.190 122.304 -2.114 RESID 93 (C): HA 5.076 5.076 4.959 0.117 RESID 93 (C): CA 52.610 52.610 56.399 -3.789 RESID 93 (C): CB 42.090 42.090 27.650 14.440 RESID 93 (C): H 7.514 7.514 8.145 -0.631 RESID 94 (P): HA 4.790 4.790 4.790 0.000 RESID 95 (P): HA 4.500 4.500 4.560 -0.060 RESID 95 (P): C 177.770 177.770 175.802 1.968 RESID 95 (P): CA 62.740 62.740 62.370 0.370 RESID 95 (P): CB 32.100 32.100 32.484 -0.384 RESID 96 (V): N 123.600 123.600 119.242 4.358 RESID 96 (V): HA 3.947 3.947 4.282 -0.335 RESID 96 (V): C 175.780 175.780 175.729 0.051 RESID 96 (V): CA 62.100 62.100 60.837 1.263 RESID 96 (V): CB 32.580 32.580 33.168 -0.588 RESID 96 (V): H 9.071 9.071 8.383 0.688 RESID 97 (D): N 125.400 125.400 122.158 3.242 RESID 97 (D): HA 4.670 4.670 4.745 -0.075 RESID 97 (D): C 175.410 175.410 175.253 0.157 RESID 97 (D): CA 54.010 54.010 53.110 0.900 RESID 97 (D): CB 41.580 41.580 41.757 -0.177 RESID 97 (D): H 8.313 8.313 8.485 -0.172 RESID 98 (G): N 108.310 108.310 111.136 -2.826 RESID 98 (G): C 173.140 173.140 173.050 0.090 RESID 98 (G): CA 45.270 45.270 44.284 0.986 RESID 98 (G): H 7.838 7.838 8.325 -0.487 RESID 99 (N): N 120.050 120.050 118.953 1.097 RESID 99 (N): HA 5.182 5.182 4.662 0.520 RESID 99 (N): C 174.700 174.700 175.226 -0.526 RESID 99 (N): CA 53.120 53.120 53.298 -0.178 RESID 99 (N): CB 39.360 39.360 39.758 -0.398 RESID 99 (N): H 8.685 8.685 8.511 0.174 RESID 100 (R): N 121.100 121.100 123.474 -2.374 RESID 100 (R): HA 4.909 4.909 4.385 0.524 RESID 100 (R): C 176.930 176.930 175.925 1.005 RESID 100 (R): CA 55.810 55.810 54.819 0.991 RESID 100 (R): CB 31.710 31.710 28.335 3.375 RESID 100 (R): H 8.502 8.502 8.446 0.056 RESID 101 (C): N 121.180 121.180 125.880 -4.700 RESID 101 (C): HA 4.706 4.706 4.463 0.243 RESID 101 (C): CA 55.270 55.270 58.342 -3.072 RESID 101 (C): H 8.607 8.607 8.395 0.212 RESID 102 (S): HA 4.565 4.565 4.464 0.101 RESID 102 (S): C 174.220 174.220 174.060 0.160 RESID 102 (S): CA 57.900 57.900 58.075 -0.175 RESID 102 (S): CB 63.700 63.700 62.371 1.329 RESID 103 (V): N 122.910 122.910 124.150 -1.240 RESID 103 (V): HA 4.222 4.222 4.132 0.090 RESID 103 (V): C 175.070 175.070 175.409 -0.339 RESID 103 (V): CA 62.440 62.440 61.572 0.868 RESID 103 (V): H 8.332 8.332 8.014 0.318 RESID 104 (L): N 125.940 125.940 124.563 1.377 RESID 104 (L): HA 4.413 4.413 4.644 -0.231 RESID 104 (L): C 177.220 177.220 176.254 0.966 RESID 104 (L): CA 55.930 55.930 55.641 0.289 RESID 104 (L): CB 42.890 42.890 43.972 -1.082 RESID 104 (L): H 8.831 8.831 9.724 -0.893 RESID 105 (E): N 120.540 120.540 118.065 2.475 RESID 105 (E): HA 4.411 4.411 4.571 -0.160 RESID 105 (E): C 175.400 175.400 176.893 -1.493 RESID 105 (E): CA 55.890 55.890 54.886 1.004 RESID 105 (E): CB 30.460 30.460 32.647 -2.187 RESID 105 (E): H 8.070 8.070 7.719 0.351 RESID 106 (F): N 124.060 124.060 122.290 1.770 RESID 106 (F): HA 4.061 4.061 3.938 0.123 RESID 106 (F): C 175.880 175.880 177.110 -1.230 RESID 106 (F): CA 62.120 62.120 62.122 -0.002 RESID 106 (F): CB 39.670 39.670 38.969 0.701 RESID 106 (F): H 8.666 8.666 9.073 -0.407 RESID 107 (E): N 117.290 117.290 117.921 -0.631 RESID 107 (E): HA 3.886 3.886 3.764 0.122 RESID 107 (E): C 178.050 178.050 179.124 -1.074 RESID 107 (E): CA 59.360 59.360 59.906 -0.546 RESID 107 (E): CB 29.330 29.330 28.997 0.333 RESID 107 (E): H 8.932 8.932 8.583 0.349 RESID 108 (R): N 117.240 117.240 119.113 -1.873 RESID 108 (R): HA 4.308 4.308 4.203 0.105 RESID 108 (R): C 177.930 177.930 178.160 -0.230 RESID 108 (R): CA 57.120 57.120 57.579 -0.459 RESID 108 (R): CB 31.110 31.110 29.927 1.183 RESID 108 (R): H 7.533 7.533 7.784 -0.251 RESID 109 (D): N 120.040 120.040 121.768 -1.728 RESID 109 (D): HA 4.600 4.600 4.357 0.243 RESID 109 (D): C 177.980 177.980 178.595 -0.615 RESID 109 (D): CA 56.810 56.810 58.255 -1.445 RESID 109 (D): CB 41.500 41.500 40.587 0.913 RESID 109 (D): H 8.295 8.295 8.024 0.271 RESID 110 (I): N 118.710 118.710 120.194 -1.484 RESID 110 (I): HA 3.794 3.794 3.614 0.180 RESID 110 (I): C 176.740 176.740 176.779 -0.039 RESID 110 (I): CA 61.850 61.850 63.088 -1.238 RESID 110 (I): CB 37.030 37.030 37.608 -0.578 RESID 110 (I): H 8.081 8.081 8.202 -0.121 RESID 111 (E): N 121.140 121.140 120.358 0.782 RESID 111 (E): HA 3.962 3.962 3.861 0.101 RESID 111 (E): C 177.400 177.400 178.609 -1.209 RESID 111 (E): CA 59.600 59.600 59.899 -0.299 RESID 111 (E): CB 29.300 29.300 29.618 -0.318 RESID 111 (E): H 7.558 7.558 7.678 -0.120 RESID 112 (C): N 117.380 117.380 118.819 -1.439 RESID 112 (C): HA 4.103 4.103 4.177 -0.074 RESID 112 (C): C 176.570 176.570 177.179 -0.609 RESID 112 (C): CA 59.290 59.290 62.572 -3.282 RESID 112 (C): CB 41.910 41.910 25.946 15.964 RESID 112 (C): H 7.739 7.739 8.187 -0.448 RESID 113 (I): N 118.520 118.520 121.337 -2.817 RESID 113 (I): HA 3.833 3.833 3.717 0.116 RESID 113 (I): C 177.220 177.220 178.169 -0.949 RESID 113 (I): CA 63.410 63.410 64.059 -0.649 RESID 113 (I): CB 37.430 37.430 36.833 0.597 RESID 113 (I): H 7.682 7.682 8.191 -0.509 RESID 114 (V): N 120.390 120.390 120.170 0.220 RESID 114 (V): HA 3.468 3.468 3.507 -0.039 RESID 114 (V): C 177.970 177.970 177.554 0.416 RESID 114 (V): CA 67.960 67.960 67.128 0.832 RESID 114 (V): CB 31.730 31.730 31.280 0.450 RESID 114 (V): H 7.765 7.765 8.484 -0.719 RESID 115 (K): N 118.840 118.840 120.745 -1.905 RESID 115 (K): HA 4.129 4.129 3.913 0.216 RESID 115 (K): C 178.870 178.870 178.442 0.428 RESID 115 (K): CA 59.300 59.300 59.967 -0.667 RESID 115 (K): CB 31.910 31.910 32.253 -0.343 RESID 115 (K): H 8.314 8.314 8.188 0.126 RESID 116 (A): N 121.000 121.000 121.833 -0.833 RESID 116 (A): HA 4.226 4.226 4.046 0.180 RESID 116 (A): C 181.600 181.600 179.753 1.847 RESID 116 (A): CA 55.320 55.320 55.175 0.145 RESID 116 (A): CB 18.650 18.650 18.321 0.329 RESID 116 (A): H 7.427 7.427 7.903 -0.476 RESID 117 (I): N 120.090 120.090 118.325 1.765 RESID 117 (I): HA 3.313 3.313 3.692 -0.379 RESID 117 (I): C 177.630 177.630 178.052 -0.422 RESID 117 (I): CA 66.510 66.510 63.556 2.954 RESID 117 (I): CB 37.860 37.860 36.366 1.494 RESID 117 (I): H 8.121 8.121 8.078 0.043 RESID 118 (E): N 119.300 119.300 119.525 -0.225 RESID 118 (E): HA 3.886 3.886 4.072 -0.186 RESID 118 (E): C 179.850 179.850 179.730 0.120 RESID 118 (E): CA 60.760 60.760 59.449 1.311 RESID 118 (E): CB 29.650 29.650 29.196 0.454 RESID 118 (E): H 8.657 8.657 8.787 -0.130 RESID 119 (E): N 119.080 119.080 120.432 -1.352 RESID 119 (E): HA 4.068 4.068 4.159 -0.091 RESID 119 (E): C 178.670 178.670 178.742 -0.072 RESID 119 (E): CA 59.390 59.390 58.947 0.443 RESID 119 (E): CB 29.720 29.720 29.264 0.456 RESID 119 (E): H 8.596 8.596 8.508 0.088 RESID 120 (C): N 117.950 117.950 120.200 -2.250 RESID 120 (C): HA 4.442 4.442 4.387 0.055 RESID 120 (C): C 177.280 177.280 177.816 -0.536 RESID 120 (C): CA 58.480 58.480 62.518 -4.038 RESID 120 (C): CB 39.420 39.420 26.276 13.144 RESID 120 (C): H 7.686 7.686 8.341 -0.655 RESID 121 (L): N 118.000 118.000 119.504 -1.504 RESID 121 (L): HA 4.021 4.021 4.448 -0.427 RESID 121 (L): C 179.010 179.010 179.064 -0.054 RESID 121 (L): CA 57.670 57.670 57.024 0.646 RESID 121 (L): CB 41.380 41.380 41.667 -0.287 RESID 121 (L): H 8.194 8.194 8.246 -0.052 RESID 122 (A): N 119.940 119.940 121.342 -1.402 RESID 122 (A): HA 4.226 4.226 4.143 0.083 RESID 122 (A): C 179.040 179.040 178.800 0.240 RESID 122 (A): CA 54.160 54.160 54.227 -0.067 RESID 122 (A): CB 18.880 18.880 18.602 0.278 RESID 122 (A): H 7.974 7.974 7.594 0.380 RESID 123 (K): N 117.940 117.940 117.865 0.075 RESID 123 (K): HA 4.191 4.191 4.126 0.065 RESID 123 (K): C 177.770 177.770 176.755 1.015 RESID 123 (K): CA 57.710 57.710 54.842 2.868 RESID 123 (K): CB 32.570 32.570 32.118 0.452 RESID 123 (K): H 7.774 7.774 7.967 -0.193 RESID 124 (G): N 107.510 107.510 107.868 -0.358 RESID 124 (G): C 174.290 174.290 174.090 0.200 RESID 124 (G): CA 46.060 46.060 44.898 1.162 RESID 124 (G): H 8.084 8.084 7.226 0.858 RESID 125 (E): N 120.170 120.170 119.389 0.781 RESID 125 (E): HA 4.318 4.318 3.671 0.647 RESID 125 (E): C 176.940 176.940 174.580 2.360 RESID 125 (E): CA 56.780 56.780 56.768 0.012 RESID 125 (E): CB 30.760 30.760 28.377 2.383 RESID 125 (E): H 7.997 7.997 8.125 -0.128 RESID 126 (L): N 122.210 122.210 122.329 -0.119 RESID 126 (L): HA 4.310 4.310 4.541 -0.231 RESID 126 (L): C 177.320 177.320 174.555 2.765 RESID 126 (L): CA 55.940 55.940 53.167 2.772 RESID 126 (L): CB 42.540 42.540 45.593 -3.053 RESID 126 (L): H 8.218 8.218 7.616 0.602 RESID 127 (N): N 119.250 119.250 122.751 -3.501 RESID 127 (N): HA 4.694 4.694 4.660 0.034 RESID 127 (N): C 175.720 175.720 174.730 0.990 RESID 127 (N): CA 53.930 53.930 53.552 0.378 RESID 127 (N): CB 38.970 38.970 38.600 0.370 RESID 127 (N): H 8.445 8.445 8.572 -0.127 RESID 128 (S): N 116.060 116.060 118.293 -2.233 RESID 128 (S): HA 4.373 4.373 4.733 -0.360 RESID 128 (S): C 174.830 174.830 172.471 2.359 RESID 128 (S): CA 59.120 59.120 57.025 2.095 RESID 128 (S): CB 63.830 63.830 64.846 -1.016 RESID 128 (S): H 8.182 8.182 8.098 0.084 RESID 129 (K): N 122.520 122.520 121.003 1.517 RESID 129 (K): HA 4.358 4.358 4.776 -0.418 RESID 129 (K): C 176.750 176.750 174.427 2.323 RESID 129 (K): CA 56.710 56.710 55.721 0.989 RESID 129 (K): CB 32.760 32.760 32.521 0.239 RESID 129 (K): H 8.154 8.154 8.537 -0.383 RESID 130 (L): N 122.340 122.340 119.582 2.758 RESID 130 (L): HA 4.328 4.328 4.688 -0.360 RESID 130 (L): C 177.430 177.430 175.024 2.406 RESID 130 (L): CA 57.430 57.430 53.332 4.098 RESID 130 (L): CB 42.380 42.380 43.769 -1.389 RESID 130 (L): H 8.070 8.070 7.878 0.192 RESID 131 (E): N 121.450 121.450 119.403 2.047 RESID 131 (E): HA 4.295 4.295 4.198 0.097 RESID 131 (E): C 176.920 176.920 176.180 0.740 RESID 131 (E): CA 56.690 56.690 55.139 1.551 RESID 131 (E): CB 30.380 30.380 28.748 1.631 RESID 131 (E): H 8.250 8.250 8.340 -0.090 RESID 132 (G): N 109.900 109.900 111.706 -1.806 RESID 132 (G): C 173.770 173.770 174.041 -0.271 RESID 132 (G): CA 45.290 45.290 44.945 0.345 RESID 132 (G): H 8.334 8.334 8.243 0.091 RESID 133 (K): N 121.920 121.920 122.385 -0.465 RESID 133 (K): HA 4.664 4.664 4.641 0.023 RESID 133 (K): CA 54.150 54.150 53.761 0.389 RESID 133 (K): CB 32.710 32.710 33.491 -0.781 RESID 133 (K): H 8.037 8.037 8.338 -0.301 RESID 134 (P): HA 4.451 4.451 4.518 -0.067 RESID 134 (P): C 176.670 176.670 175.796 0.874 RESID 134 (P): CA 62.940 62.940 62.806 0.133 RESID 134 (P): CB 31.890 31.890 32.329 -0.439 RESID 135 (I): N 122.710 122.710 121.470 1.240 RESID 135 (I): HA 4.428 4.428 4.309 0.119 RESID 135 (I): CA 58.770 58.770 58.469 0.300 RESID 135 (I): CB 38.640 38.640 37.585 1.055 RESID 135 (I): H 8.227 8.227 8.142 0.085 RESID 136 (P): HA 4.372 4.372 4.491 -0.119 RESID 136 (P): C 176.330 176.330 176.040 0.290 RESID 136 (P): CA 63.250 63.250 62.438 0.812 RESID 136 (P): CB 32.010 32.010 32.064 -0.054 RESID 137 (N): HA 4.941 4.941 4.783 0.158 RESID 137 (N): CA 51.270 51.270 51.920 -0.650 RESID 137 (N): CB 38.670 38.670 38.440 0.230 RESID 137 (N): H 8.383 8.383 8.550 -0.167 RESID 138 (P): HA 4.404 4.404 4.299 0.105 RESID 138 (P): C 177.210 177.210 176.220 0.990 RESID 138 (P): CA 63.310 63.310 63.965 -0.655 RESID 138 (P): CB 32.100 32.100 32.076 0.024 RESID 139 (L): N 119.860 119.860 117.090 2.770 RESID 139 (L): HA 4.301 4.301 4.031 0.270 RESID 139 (L): C 177.640 177.640 175.485 2.155 RESID 139 (L): CA 55.610 55.610 55.131 0.479 RESID 139 (L): CB 41.540 41.540 40.670 0.870 RESID 139 (L): H 8.096 8.096 7.955 0.141 RESID 140 (L): N 121.040 121.040 122.371 -1.331 RESID 140 (L): HA 4.315 4.315 4.595 -0.280 RESID 140 (L): C 177.840 177.840 175.849 1.991 RESID 140 (L): CA 55.370 55.370 54.475 0.895 RESID 140 (L): CB 42.390 42.390 44.468 -2.078 RESID 140 (L): H 7.749 7.749 7.740 0.009 RESID 141 (G): N 108.960 108.960 113.054 -4.094 RESID 141 (G): C 174.380 174.380 173.843 0.537 RESID 141 (G): CA 45.650 45.650 45.487 0.163 RESID 141 (G): H 8.231 8.231 7.948 0.283 RESID 142 (L): N 121.470 121.470 121.045 0.425 RESID 142 (L): HA 4.336 4.336 4.079 0.257 RESID 142 (L): C 177.390 177.390 175.802 1.588 RESID 142 (L): CA 55.630 55.630 55.216 0.414 RESID 142 (L): CB 42.600 42.600 40.948 1.652 RESID 142 (L): H 8.004 8.004 8.571 -0.567 RESID 143 (D): N 120.770 120.770 120.736 0.034 RESID 143 (D): HA 4.673 4.673 4.717 -0.044 RESID 143 (D): C 176.870 176.870 175.751 1.119 RESID 143 (D): CA 54.400 54.400 54.277 0.123 RESID 143 (D): CB 41.170 41.170 41.532 -0.362 RESID 143 (D): H 8.380 8.380 8.412 -0.032 RESID 144 (S): N 116.820 116.820 121.261 -4.441 RESID 144 (S): HA 4.413 4.413 4.752 -0.339 RESID 144 (S): C 175.300 175.300 174.019 1.281 RESID 144 (S): CA 59.190 59.190 58.250 0.940 RESID 144 (S): CB 63.770 63.770 64.605 -0.835 RESID 144 (S): H 8.298 8.298 8.288 0.010 RESID 145 (T): N 114.870 114.870 114.567 0.303 RESID 145 (T): HA 4.419 4.419 4.520 -0.101 RESID 145 (T): C 175.070 175.070 173.550 1.520 RESID 145 (T): CA 62.880 62.880 61.240 1.640 RESID 145 (T): CB 69.710 69.710 70.339 -0.629 RESID 145 (T): H 8.208 8.208 8.126 0.082 RESID 146 (R): N 122.450 122.450 123.366 -0.916 RESID 146 (R): HA 4.382 4.382 4.726 -0.344 RESID 146 (R): C 176.570 176.570 174.950 1.620 RESID 146 (R): CA 56.350 56.350 56.236 0.114 RESID 146 (R): CB 30.620 30.620 30.633 -0.012 RESID 146 (R): H 8.122 8.122 8.574 -0.452 RESID 147 (T): N 113.830 113.830 117.347 -3.517 RESID 147 (T): HA 4.400 4.400 4.636 -0.236 RESID 147 (T): C 175.200 175.200 173.806 1.394 RESID 147 (T): CA 62.110 62.110 61.762 0.348 RESID 147 (T): CB 69.950 69.950 70.881 -0.931 RESID 147 (T): H 8.039 8.039 8.259 -0.220 N HA C CA CB H RESID 3 (Y): -6.951 0.175 0.087 0.099 1.423 -0.487 RESID 4 (D): -2.377 0.357 0.974 -0.065 1.208 0.004 RESID 5 (V): -4.649 -0.073 0.715 1.426 -1.674 -0.287 RESID 6 (V): -1.629 0.044 -0.038 0.617 1.062 0.206 RESID 7 (I): -1.796 0.035 1.481 1.706 -0.737 0.130 RESID 8 (I): -3.828 0.128 ----- 1.111 2.623 0.382 RESID 9 (P): ----- 0.154 -1.418 -0.663 -0.770 ----- RESID 10 (E): -0.025 0.049 -0.189 0.098 0.511 -0.093 RESID 11 (S): -2.469 -0.149 -0.530 -0.651 0.688 0.290 RESID 12 (F): -3.718 0.135 0.973 0.578 1.324 -0.241 RESID 13 (H): -2.738 -0.281 0.357 0.222 -2.872 -0.056 RESID 14 (R): -2.599 -0.233 0.138 1.226 0.584 -0.488 RESID 15 (F): -7.794 0.154 0.392 -1.736 1.308 -0.126 RESID 16 (D): -6.765 -0.023 0.758 -1.174 -1.376 -0.047 RESID 17 (K): 2.037 -0.001 0.061 -0.593 -1.563 0.058 RESID 18 (H): 3.095 0.012 1.018 0.376 -1.938 -0.024 RESID 19 (N): 1.748 0.038 0.923 1.109 -0.973 0.082 RESID 20 (M): 5.602 0.222 2.343 -0.390 2.412 -0.272 RESID 21 (E): 0.007 -0.379 2.933 0.422 -3.120 0.336 RESID 22 (H): -5.046 0.053 1.812 -0.084 -0.124 -0.437 RESID 23 (I): -2.240 -0.020 0.436 2.064 -0.123 -0.292 RESID 24 (C): -1.823 0.084 ----- -3.096 13.852 0.312 RESID 25 (P): ----- 0.184 ----- ----- ----- ----- RESID 26 (P): ----- 0.186 0.129 -0.057 0.075 ----- RESID 27 (M): -1.226 0.441 0.480 -1.134 -2.015 0.104 RESID 28 (V): -3.039 0.100 1.532 -0.021 0.510 0.304 RESID 29 (I): 3.173 -0.110 2.033 1.904 -0.152 0.128 RESID 30 (G): -0.163 ----- 1.280 1.530 ----- -0.404 RESID 31 (D): 0.756 -0.519 0.027 1.751 -2.167 1.140 RESID 32 (R): -3.573 0.125 1.238 -1.256 2.261 1.732 RESID 33 (S): -3.406 -0.278 -1.230 0.196 0.178 -0.439 RESID 34 (Y): -1.579 -0.081 -0.525 -0.483 0.149 0.841 RESID 35 (D): -4.049 -0.153 0.894 -0.812 -0.448 -0.051 RESID 36 (I): 0.698 0.084 0.639 -1.378 -1.135 -0.116 RESID 37 (A): -0.221 -0.112 0.731 0.671 -0.230 0.348 RESID 38 (M): -3.283 0.349 1.062 -2.009 -2.576 -0.205 RESID 39 (E): -0.372 0.125 1.871 0.274 -0.692 -0.037 RESID 40 (I): 1.095 -0.219 0.492 1.608 -1.245 -0.030 RESID 41 (V): 0.377 -0.050 1.603 0.551 0.156 0.301 RESID 42 (N): 1.582 0.150 0.366 -0.479 -0.977 0.036 RESID 43 (G): 3.115 ----- -0.144 0.478 ----- 0.322 RESID 44 (V): 0.430 0.041 -0.346 0.175 -0.215 0.850 RESID 45 (D): -0.594 -0.091 -1.813 0.298 2.001 -0.741 RESID 46 (R): -3.839 -0.143 0.750 0.236 -0.126 -0.350 RESID 47 (V): -1.112 0.080 0.965 -0.832 0.026 0.369 RESID 48 (I): 1.208 0.199 0.057 0.780 -0.684 0.317 RESID 49 (K): -2.267 -0.056 -0.516 0.691 0.681 -0.575 RESID 50 (A): -1.919 -0.152 0.328 -0.014 -0.229 -0.166 RESID 51 (S): -2.689 -0.202 -1.320 0.028 -0.341 -0.397 RESID 52 (F): -1.034 0.129 -0.369 -0.462 1.130 -0.061 RESID 53 (N): -3.545 -0.054 1.462 1.826 -2.420 -0.845 RESID 54 (A): -2.591 0.671 0.525 0.741 2.537 -0.210 RESID 55 (S): -1.732 -0.039 -0.154 -0.031 1.110 0.017 RESID 56 (V): -4.004 0.876 -1.240 -0.819 3.049 -0.018 RESID 57 (E): -3.590 -0.014 -0.626 -0.257 1.540 -0.015 RESID 58 (E): 0.415 -0.142 -0.579 -0.467 -0.270 -0.052 RESID 59 (L): 2.435 0.039 -0.052 0.170 -0.938 -0.745 RESID 60 (E): -0.028 -0.053 0.975 1.689 -0.416 -0.255 RESID 61 (G): 6.873 ----- 1.007 -0.043 ----- 0.114 RESID 62 (E): 0.039 0.174 0.831 -0.474 0.851 0.977 RESID 63 (D): -2.741 0.080 2.662 0.639 0.927 -0.362 RESID 64 (C): -7.231 -0.128 -0.443 -0.201 13.036 -0.225 RESID 65 (D): -2.729 0.405 0.002 -1.307 -0.344 -0.376 RESID 66 (V): 0.222 0.071 0.254 0.329 -0.404 0.305 RESID 67 (L): -0.590 -0.100 0.803 0.370 0.061 0.055 RESID 68 (Y): 0.361 0.270 -0.206 -1.434 -4.339 0.241 RESID 69 (R): 0.954 -0.517 -1.377 -0.181 1.530 0.137 RESID 70 (K): -2.092 -0.483 0.282 0.456 2.566 -0.379 RESID 71 (Y): 2.808 0.138 -0.342 0.115 0.822 0.357 RESID 72 (T): -2.437 -0.156 0.414 0.570 0.532 -0.364 RESID 73 (L): -2.286 -0.405 -0.147 1.288 0.715 -0.554 RESID 74 (E): 0.420 -0.360 0.363 0.424 -1.239 -0.567 RESID 75 (K): 1.239 -0.248 0.423 2.635 -0.441 -0.328 RESID 76 (E): 7.176 -0.199 -0.954 0.602 1.028 0.776 RESID 77 (G): -6.326 ----- 0.719 0.632 ----- 0.473 RESID 78 (K): 1.417 -0.055 0.854 0.046 -2.291 0.211 RESID 79 (K): -0.720 0.111 1.575 0.754 -1.001 -0.077 RESID 80 (G): -0.952 ----- -1.284 -0.167 ----- -0.055 RESID 81 (I): 1.958 -0.137 0.609 -0.957 -0.082 -0.557 RESID 82 (V): -2.217 -0.018 -0.756 0.294 2.602 -0.155 RESID 83 (H): 1.493 0.208 0.894 0.065 1.921 -0.495 RESID 84 (V): -1.412 0.600 0.191 1.121 2.234 0.641 RESID 85 (K): -1.471 0.186 0.220 0.459 0.415 0.299 RESID 86 (L): -1.611 0.340 -1.176 -0.082 2.114 -0.847 RESID 87 (R): 5.144 0.444 0.794 1.212 1.627 0.399 RESID 88 (K): 0.868 0.352 -0.521 1.238 3.062 0.549 RESID 89 (I): -8.056 0.452 1.793 -0.734 -1.431 -0.494 RESID 90 (T): -5.144 0.050 ----- -1.122 1.431 -0.282 RESID 91 (E): ----- -0.195 0.664 1.627 -0.257 ----- RESID 92 (N): -4.502 0.036 -0.768 0.246 -0.697 0.240 RESID 93 (C): -2.114 0.117 ----- -3.789 14.440 -0.631 RESID 94 (P): ----- 0.000 ----- ----- ----- ----- RESID 95 (P): ----- -0.060 1.968 0.370 -0.384 ----- RESID 96 (V): 4.358 -0.335 0.051 1.263 -0.588 0.688 RESID 97 (D): 3.242 -0.075 0.157 0.900 -0.177 -0.172 RESID 98 (G): -2.826 ----- 0.090 0.986 ----- -0.487 RESID 99 (N): 1.097 0.520 -0.526 -0.178 -0.398 0.174 RESID 100 (R): -2.374 0.524 1.005 0.991 3.375 0.056 RESID 101 (C): -4.700 0.243 ----- -3.072 ----- 0.212 RESID 102 (S): ----- 0.101 0.160 -0.175 1.329 ----- RESID 103 (V): -1.240 0.090 -0.339 0.868 ----- 0.318 RESID 104 (L): 1.377 -0.231 0.966 0.289 -1.082 -0.893 RESID 105 (E): 2.475 -0.160 -1.493 1.004 -2.187 0.351 RESID 106 (F): 1.770 0.123 -1.230 -0.002 0.701 -0.407 RESID 107 (E): -0.631 0.122 -1.074 -0.546 0.333 0.349 RESID 108 (R): -1.873 0.105 -0.230 -0.459 1.183 -0.251 RESID 109 (D): -1.728 0.243 -0.615 -1.445 0.913 0.271 RESID 110 (I): -1.484 0.180 -0.039 -1.238 -0.578 -0.121 RESID 111 (E): 0.782 0.101 -1.209 -0.299 -0.318 -0.120 RESID 112 (C): -1.439 -0.074 -0.609 -3.282 15.964 -0.448 RESID 113 (I): -2.817 0.116 -0.949 -0.649 0.597 -0.509 RESID 114 (V): 0.220 -0.039 0.416 0.832 0.450 -0.719 RESID 115 (K): -1.905 0.216 0.428 -0.667 -0.343 0.126 RESID 116 (A): -0.833 0.180 1.847 0.145 0.329 -0.476 RESID 117 (I): 1.765 -0.379 -0.422 2.954 1.494 0.043 RESID 118 (E): -0.225 -0.186 0.120 1.311 0.454 -0.130 RESID 119 (E): -1.352 -0.091 -0.072 0.443 0.456 0.088 RESID 120 (C): -2.250 0.055 -0.536 -4.038 13.144 -0.655 RESID 121 (L): -1.504 -0.427 -0.054 0.646 -0.287 -0.052 RESID 122 (A): -1.402 0.083 0.240 -0.067 0.278 0.380 RESID 123 (K): 0.075 0.065 1.015 2.868 0.452 -0.193 RESID 124 (G): -0.358 ----- 0.200 1.162 ----- 0.858 RESID 125 (E): 0.781 0.647 2.360 0.012 2.383 -0.128 RESID 126 (L): -0.119 -0.231 2.765 2.772 -3.053 0.602 RESID 127 (N): -3.501 0.034 0.990 0.378 0.370 -0.127 RESID 128 (S): -2.233 -0.360 2.359 2.095 -1.016 0.084 RESID 129 (K): 1.517 -0.418 2.323 0.989 0.239 -0.383 RESID 130 (L): 2.758 -0.360 2.406 4.098 -1.389 0.192 RESID 131 (E): 2.047 0.097 0.740 1.551 1.631 -0.090 RESID 132 (G): -1.806 ----- -0.271 0.345 ----- 0.091 RESID 133 (K): -0.465 0.023 ----- 0.389 -0.781 -0.301 RESID 134 (P): ----- -0.067 0.874 0.133 -0.439 ----- RESID 135 (I): 1.240 0.119 ----- 0.300 1.055 0.085 RESID 136 (P): ----- -0.119 0.290 0.812 -0.054 ----- RESID 137 (N): ----- 0.158 ----- -0.650 0.230 -0.167 RESID 138 (P): ----- 0.105 0.990 -0.655 0.024 ----- RESID 139 (L): 2.770 0.270 2.155 0.479 0.870 0.141 RESID 140 (L): -1.331 -0.280 1.991 0.895 -2.078 0.009 RESID 141 (G): -4.094 ----- 0.537 0.163 ----- 0.283 RESID 142 (L): 0.425 0.257 1.588 0.414 1.652 -0.567 RESID 143 (D): 0.034 -0.044 1.119 0.123 -0.362 -0.032 RESID 144 (S): -4.441 -0.339 1.281 0.940 -0.835 0.010 RESID 145 (T): 0.303 -0.101 1.520 1.640 -0.629 0.082 RESID 146 (R): -0.916 -0.344 1.620 0.114 -0.012 -0.452 RESID 147 (T): -3.517 -0.236 1.394 0.348 -0.931 -0.220 DATA CS_STAT_INFO N RMS: 2.897 ppm Count: 135 Average Difference: 0.903 +/- 2.763 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 155 Average Difference: -0.011 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 1.105 ppm Count: 136 Average Difference: -0.423 +/- 1.025 ppm DATA CS_STAT_INFO CA RMS: 1.220 ppm Count: 144 Average Difference: -0.201 +/- 1.207 ppm DATA CS_STAT_INFO CB RMS: 3.061 ppm Count: 133 Average Difference: -0.617 +/- 3.009 ppm DATA CS_STAT_INFO HN RMS: 0.418 ppm Count: 136 Average Difference: 0.027 +/- 0.418 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (K): N 124.740 124.740 119.313 5.427 RESID 2 (K): HA 4.810 4.810 5.091 -0.281 RESID 2 (K): C 173.640 173.640 174.335 -0.695 RESID 2 (K): CA 53.960 53.960 54.802 -0.842 RESID 2 (K): CB 34.850 34.850 35.093 -0.243 RESID 2 (K): H 8.620 8.620 8.596 0.024 RESID 3 (Y): N 114.840 114.840 119.163 -4.323 RESID 3 (Y): HA 5.252 5.252 4.829 0.423 RESID 3 (Y): C 174.920 174.920 174.560 0.360 RESID 3 (Y): CA 57.360 57.360 57.482 -0.122 RESID 3 (Y): CB 43.170 43.170 41.891 1.279 RESID 3 (Y): H 8.927 8.927 9.492 -0.565 RESID 4 (D): N 119.790 119.790 122.367 -2.577 RESID 4 (D): HA 5.479 5.479 5.163 0.316 RESID 4 (D): C 175.780 175.780 174.795 0.985 RESID 4 (D): CA 52.900 52.900 53.110 -0.210 RESID 4 (D): CB 43.970 43.970 43.259 0.711 RESID 4 (D): H 9.170 9.170 9.240 -0.070 RESID 5 (V): N 122.030 122.030 127.665 -5.635 RESID 5 (V): HA 4.722 4.722 4.716 0.006 RESID 5 (V): C 174.520 174.520 173.530 0.990 RESID 5 (V): CA 62.100 62.100 61.117 0.983 RESID 5 (V): CB 31.720 31.720 33.070 -1.350 RESID 5 (V): H 8.733 8.733 9.085 -0.352 RESID 6 (V): N 128.380 128.380 130.541 -2.161 RESID 6 (V): HA 4.646 4.646 5.112 -0.466 RESID 6 (V): C 174.330 174.330 173.510 0.820 RESID 6 (V): CA 61.750 61.750 59.957 1.793 RESID 6 (V): CB 34.060 34.060 33.977 0.083 RESID 6 (V): H 9.338 9.338 8.783 0.555 RESID 7 (I): N 127.540 127.540 130.851 -3.311 RESID 7 (I): HA 5.160 5.160 5.018 0.142 RESID 7 (I): C 175.260 175.260 173.826 1.434 RESID 7 (I): CA 60.210 60.210 58.989 1.221 RESID 7 (I): CB 40.100 40.100 40.205 -0.105 RESID 7 (I): H 9.295 9.295 8.965 0.330 RESID 8 (I): N 126.500 126.500 129.682 -3.182 RESID 8 (I): HA 4.762 4.762 4.724 0.038 RESID 8 (I): CA 58.790 58.790 58.024 0.766 RESID 8 (I): CB 41.100 41.100 39.504 1.596 RESID 8 (I): H 9.573 9.573 9.265 0.308 RESID 9 (P): HA 5.325 5.325 4.980 0.345 RESID 9 (P): C 174.390 174.390 175.641 -1.251 RESID 9 (P): CA 61.070 61.070 61.967 -0.896 RESID 9 (P): CB 31.600 31.600 32.209 -0.609 RESID 10 (E): N 120.480 120.480 120.537 -0.057 RESID 10 (E): HA 4.773 4.773 4.744 0.029 RESID 10 (E): C 174.950 174.950 175.216 -0.266 RESID 10 (E): CA 55.600 55.600 55.566 0.034 RESID 10 (E): CB 33.980 33.980 32.656 1.325 RESID 10 (E): H 9.218 9.218 9.279 -0.061 RESID 11 (S): N 117.470 117.470 120.629 -3.159 RESID 11 (S): HA 4.686 4.686 4.471 0.215 RESID 11 (S): C 174.460 174.460 175.046 -0.586 RESID 11 (S): CA 57.490 57.490 57.540 -0.050 RESID 11 (S): CB 64.820 64.820 64.285 0.535 RESID 11 (S): H 8.595 8.595 8.783 -0.188 RESID 12 (F): N 122.760 122.760 125.204 -2.444 RESID 12 (F): HA 4.671 4.671 4.409 0.262 RESID 12 (F): C 175.440 175.440 174.589 0.851 RESID 12 (F): CA 58.580 58.580 57.879 0.701 RESID 12 (F): CB 39.940 39.940 38.211 1.729 RESID 12 (F): H 8.298 8.298 8.189 0.109 RESID 13 (H): N 120.600 120.600 124.524 -3.924 RESID 13 (H): HA 4.615 4.615 4.790 -0.175 RESID 13 (H): C 174.530 174.530 174.448 0.082 RESID 13 (H): CA 55.610 55.610 55.041 0.570 RESID 13 (H): CB 31.000 31.000 32.410 -1.409 RESID 13 (H): H 8.243 8.243 8.228 0.015 RESID 14 (R): N 122.290 122.290 124.341 -2.051 RESID 14 (R): HA 4.219 4.219 4.382 -0.163 RESID 14 (R): C 176.070 176.070 175.348 0.722 RESID 14 (R): CA 56.580 56.580 55.804 0.776 RESID 14 (R): CB 30.790 30.790 31.079 -0.289 RESID 14 (R): H 8.320 8.320 8.347 -0.027 RESID 15 (F): N 120.220 120.220 120.945 -0.725 RESID 15 (F): HA 4.696 4.696 4.883 -0.187 RESID 15 (F): C 175.550 175.550 176.370 -0.820 RESID 15 (F): CA 57.630 57.630 58.419 -0.789 RESID 15 (F): CB 39.920 39.920 37.589 2.331 RESID 15 (F): H 8.409 8.409 8.820 -0.411 RESID 16 (D): N 121.370 121.370 126.796 -5.426 RESID 16 (D): HA 4.551 4.551 4.481 0.070 RESID 16 (D): C 176.590 176.590 176.643 -0.053 RESID 16 (D): CA 54.180 54.180 56.203 -2.023 RESID 16 (D): CB 41.410 41.410 41.583 -0.173 RESID 16 (D): H 8.397 8.397 8.306 0.091 RESID 17 (K): N 119.880 119.880 118.777 1.103 RESID 17 (K): HA 4.167 4.167 4.389 -0.222 RESID 17 (K): C 176.550 176.550 177.156 -0.606 RESID 17 (K): CA 57.110 57.110 57.566 -0.456 RESID 17 (K): CB 32.420 32.420 33.135 -0.715 RESID 17 (K): H 8.188 8.188 8.370 -0.182 RESID 18 (H): N 118.390 118.390 116.797 1.593 RESID 18 (H): HA 4.650 4.650 4.707 -0.057 RESID 18 (H): C 175.020 175.020 174.367 0.653 RESID 18 (H): CA 56.260 56.260 56.597 -0.337 RESID 18 (H): CB 30.010 30.010 31.358 -1.347 RESID 18 (H): H 8.339 8.339 8.430 -0.091 RESID 19 (N): N 118.700 118.700 120.435 -1.735 RESID 19 (N): HA 4.672 4.672 4.567 0.105 RESID 19 (N): C 175.170 175.170 174.470 0.700 RESID 19 (N): CA 53.800 53.800 53.349 0.451 RESID 19 (N): CB 38.730 38.730 37.846 0.884 RESID 19 (N): H 8.287 8.287 8.515 -0.228 RESID 20 (M): N 120.140 120.140 122.806 -2.666 RESID 20 (M): HA 4.475 4.475 4.611 -0.136 RESID 20 (M): C 176.470 176.470 173.410 3.060 RESID 20 (M): CA 55.640 55.640 56.234 -0.595 RESID 20 (M): CB 33.500 33.500 33.691 -0.191 RESID 20 (M): H 8.495 8.495 8.003 0.492 RESID 21 (E): N 120.920 120.920 122.653 -1.733 RESID 21 (E): HA 4.201 4.201 4.231 -0.030 RESID 21 (E): C 176.380 176.380 173.179 3.201 RESID 21 (E): CA 57.330 57.330 55.983 1.347 RESID 21 (E): CB 30.080 30.080 31.965 -1.885 RESID 21 (E): H 8.450 8.450 7.910 0.540 RESID 22 (H): N 119.650 119.650 123.579 -3.929 RESID 22 (H): HA 4.687 4.687 5.182 -0.495 RESID 22 (H): C 174.470 174.470 173.525 0.945 RESID 22 (H): CA 55.980 55.980 55.569 0.411 RESID 22 (H): CB 30.530 30.530 31.151 -0.621 RESID 22 (H): H 8.334 8.334 8.397 -0.063 RESID 23 (I): N 121.910 121.910 125.635 -3.725 RESID 23 (I): HA 4.151 4.151 4.329 -0.178 RESID 23 (I): C 175.870 175.870 174.103 1.767 RESID 23 (I): CA 61.170 61.170 58.846 2.324 RESID 23 (I): CB 38.850 38.850 40.231 -1.381 RESID 23 (I): H 7.782 7.782 7.895 -0.113 RESID 24 (C): N 124.920 124.920 127.673 -2.753 RESID 24 (C): HA 4.794 4.794 4.625 0.169 RESID 24 (C): CA 53.130 53.130 56.393 -3.263 RESID 24 (C): CB 42.470 42.470 27.683 14.787 RESID 24 (C): H 8.697 8.697 8.150 0.547 RESID 25 (P): HA 4.730 4.730 4.419 0.311 RESID 26 (P): HA 4.754 4.754 4.480 0.274 RESID 26 (P): C 175.820 175.820 176.381 -0.561 RESID 26 (P): CA 62.580 62.580 63.499 -0.919 RESID 26 (P): CB 32.590 32.590 32.353 0.237 RESID 27 (M): N 120.580 120.580 121.788 -1.208 RESID 27 (M): HA 5.180 5.180 5.013 0.167 RESID 27 (M): C 174.810 174.810 175.109 -0.299 RESID 27 (M): CA 53.270 53.270 55.338 -2.068 RESID 27 (M): CB 34.580 34.580 34.996 -0.416 RESID 27 (M): H 9.055 9.055 9.014 0.041 RESID 28 (V): N 122.030 122.030 123.455 -1.425 RESID 28 (V): HA 5.093 5.093 4.605 0.488 RESID 28 (V): C 175.710 175.710 174.369 1.341 RESID 28 (V): CA 60.650 60.650 61.063 -0.413 RESID 28 (V): CB 35.470 35.470 33.498 1.972 RESID 28 (V): H 8.575 8.575 8.618 -0.043 RESID 29 (I): N 129.440 129.440 127.668 1.772 RESID 29 (I): HA 4.366 4.366 4.404 -0.038 RESID 29 (I): C 176.490 176.490 174.000 2.490 RESID 29 (I): CA 61.260 61.260 60.962 0.298 RESID 29 (I): CB 37.960 37.960 39.741 -1.781 RESID 29 (I): H 9.200 9.200 8.864 0.336 RESID 30 (G): N 112.580 112.580 114.259 -1.679 RESID 30 (G): C 175.350 175.350 173.285 2.065 RESID 30 (G): CA 46.110 46.110 44.843 1.267 RESID 30 (G): H 8.525 8.525 8.704 -0.179 RESID 31 (D): N 121.320 121.320 122.972 -1.652 RESID 31 (D): HA 4.103 4.103 4.647 -0.544 RESID 31 (D): C 175.530 175.530 175.052 0.478 RESID 31 (D): CA 55.530 55.530 54.215 1.315 RESID 31 (D): CB 39.620 39.620 41.550 -1.930 RESID 31 (D): H 9.133 9.133 8.155 0.978 RESID 32 (R): N 117.600 117.600 120.225 -2.625 RESID 32 (R): HA 5.031 5.031 4.948 0.083 RESID 32 (R): C 177.060 177.060 175.748 1.312 RESID 32 (R): CA 52.790 52.790 53.680 -0.890 RESID 32 (R): CB 34.650 34.650 32.783 1.867 RESID 32 (R): H 9.529 9.529 7.728 1.801 RESID 33 (S): N 116.150 116.150 119.309 -3.159 RESID 33 (S): HA 4.819 4.819 4.965 -0.146 RESID 33 (S): C 174.290 174.290 175.576 -1.286 RESID 33 (S): CA 58.130 58.130 57.534 0.596 RESID 33 (S): CB 64.530 64.530 64.604 -0.074 RESID 33 (S): H 8.400 8.400 8.784 -0.384 RESID 34 (Y): N 122.110 122.110 123.155 -1.045 RESID 34 (Y): HA 3.385 3.385 3.583 -0.198 RESID 34 (Y): C 176.280 176.280 176.826 -0.546 RESID 34 (Y): CA 63.060 63.060 63.426 -0.366 RESID 34 (Y): CB 38.350 38.350 38.410 -0.060 RESID 34 (Y): H 9.456 9.456 9.314 0.142 RESID 35 (D): N 114.640 114.640 117.523 -2.883 RESID 35 (D): HA 4.066 4.066 4.300 -0.234 RESID 35 (D): C 179.460 179.460 177.990 1.470 RESID 35 (D): CA 57.380 57.380 56.853 0.527 RESID 35 (D): CB 39.840 39.840 39.930 -0.090 RESID 35 (D): H 8.611 8.611 8.517 0.094 RESID 36 (I): N 120.860 120.860 121.398 -0.538 RESID 36 (I): HA 3.848 3.848 4.026 -0.178 RESID 36 (I): C 178.000 178.000 178.337 -0.337 RESID 36 (I): CA 62.660 62.660 61.761 0.899 RESID 36 (I): CB 36.700 36.700 36.926 -0.226 RESID 36 (I): H 7.298 7.298 7.261 0.037 RESID 37 (A): N 123.260 123.260 123.872 -0.612 RESID 37 (A): HA 3.732 3.732 3.878 -0.146 RESID 37 (A): C 179.720 179.720 179.436 0.284 RESID 37 (A): CA 55.720 55.720 55.536 0.184 RESID 37 (A): CB 17.980 17.980 18.308 -0.328 RESID 37 (A): H 8.906 8.906 8.839 0.067 RESID 38 (M): N 114.900 114.900 116.631 -1.731 RESID 38 (M): HA 4.282 4.282 4.025 0.257 RESID 38 (M): C 178.940 178.940 178.646 0.294 RESID 38 (M): CA 55.940 55.940 57.011 -1.071 RESID 38 (M): CB 29.570 29.570 30.883 -1.313 RESID 38 (M): H 8.237 8.237 7.985 0.252 RESID 39 (E): N 120.020 120.020 120.274 -0.254 RESID 39 (E): HA 4.101 4.101 4.013 0.088 RESID 39 (E): C 180.880 180.880 179.290 1.590 RESID 39 (E): CA 59.630 59.630 59.172 0.459 RESID 39 (E): CB 29.050 29.050 29.579 -0.529 RESID 39 (E): H 7.517 7.517 7.610 -0.093 RESID 40 (I): N 122.000 122.000 121.128 0.872 RESID 40 (I): HA 3.710 3.710 4.035 -0.325 RESID 40 (I): C 177.890 177.890 177.542 0.348 RESID 40 (I): CA 65.240 65.240 64.854 0.386 RESID 40 (I): CB 36.900 36.900 38.337 -1.437 RESID 40 (I): H 8.220 8.220 8.327 -0.107 RESID 41 (V): N 120.760 120.760 121.246 -0.486 RESID 41 (V): HA 3.386 3.386 3.498 -0.112 RESID 41 (V): C 179.090 179.090 177.957 1.133 RESID 41 (V): CA 67.860 67.860 67.457 0.403 RESID 41 (V): CB 31.330 31.330 31.477 -0.146 RESID 41 (V): H 8.737 8.737 8.657 0.080 RESID 42 (N): N 119.950 119.950 118.211 1.739 RESID 42 (N): HA 4.607 4.607 4.553 0.053 RESID 42 (N): C 178.080 178.080 178.097 -0.017 RESID 42 (N): CA 55.880 55.880 56.130 -0.250 RESID 42 (N): CB 37.490 37.490 37.778 -0.288 RESID 42 (N): H 8.542 8.542 8.508 0.034 RESID 43 (G): N 112.070 112.070 109.634 2.436 RESID 43 (G): C 176.070 176.070 176.478 -0.408 RESID 43 (G): CA 47.590 47.590 47.245 0.345 RESID 43 (G): H 8.387 8.387 8.121 0.266 RESID 44 (V): N 122.900 122.900 122.471 0.429 RESID 44 (V): HA 3.527 3.527 3.608 -0.081 RESID 44 (V): C 176.700 176.700 177.448 -0.748 RESID 44 (V): CA 66.840 66.840 66.895 -0.055 RESID 44 (V): CB 31.250 31.250 31.438 -0.188 RESID 44 (V): H 9.078 9.078 8.573 0.505 RESID 45 (D): N 119.070 119.070 120.024 -0.954 RESID 45 (D): HA 4.192 4.192 4.472 -0.280 RESID 45 (D): C 176.540 176.540 178.735 -2.195 RESID 45 (D): CA 58.490 58.490 58.210 0.280 RESID 45 (D): CB 42.940 42.940 41.098 1.842 RESID 45 (D): H 7.745 7.745 8.554 -0.809 RESID 46 (R): N 115.750 115.750 119.385 -3.635 RESID 46 (R): HA 3.994 3.994 4.099 -0.105 RESID 46 (R): C 179.760 179.760 178.852 0.908 RESID 46 (R): CA 59.630 59.630 58.772 0.858 RESID 46 (R): CB 30.190 30.190 29.937 0.253 RESID 46 (R): H 7.557 7.557 7.978 -0.421 RESID 47 (V): N 118.740 118.740 120.771 -2.031 RESID 47 (V): HA 3.912 3.912 3.814 0.098 RESID 47 (V): C 179.150 179.150 178.273 0.877 RESID 47 (V): CA 66.040 66.040 66.367 -0.327 RESID 47 (V): CB 31.770 31.770 31.276 0.494 RESID 47 (V): H 8.187 8.187 8.111 0.076 RESID 48 (I): N 122.340 122.340 120.068 2.272 RESID 48 (I): HA 3.697 3.697 3.750 -0.053 RESID 48 (I): C 178.130 178.130 178.161 -0.031 RESID 48 (I): CA 66.640 66.640 65.743 0.897 RESID 48 (I): CB 36.630 36.630 37.351 -0.721 RESID 48 (I): H 8.786 8.786 8.523 0.263 RESID 49 (K): N 116.860 116.860 119.692 -2.832 RESID 49 (K): HA 4.059 4.059 4.169 -0.110 RESID 49 (K): C 178.120 178.120 178.199 -0.079 RESID 49 (K): CA 60.270 60.270 59.147 1.123 RESID 49 (K): CB 33.100 33.100 32.696 0.404 RESID 49 (K): H 7.785 7.785 8.184 -0.399 RESID 50 (A): N 117.520 117.520 121.347 -3.827 RESID 50 (A): HA 4.356 4.356 4.408 -0.052 RESID 50 (A): C 179.940 179.940 178.732 1.208 RESID 50 (A): CA 53.960 53.960 54.212 -0.252 RESID 50 (A): CB 19.360 19.360 19.242 0.118 RESID 50 (A): H 7.740 7.740 7.917 -0.177 RESID 51 (S): N 111.860 111.860 113.347 -1.487 RESID 51 (S): HA 4.287 4.287 4.379 -0.092 RESID 51 (S): C 172.840 172.840 173.777 -0.937 RESID 51 (S): CA 60.610 60.610 60.582 0.028 RESID 51 (S): CB 64.500 64.500 63.738 0.762 RESID 51 (S): H 7.957 7.957 8.388 -0.431 RESID 52 (F): N 116.210 116.210 117.670 -1.460 RESID 52 (F): HA 4.777 4.777 4.652 0.125 RESID 52 (F): C 174.210 174.210 174.452 -0.242 RESID 52 (F): CA 56.290 56.290 55.974 0.316 RESID 52 (F): CB 42.580 42.580 42.059 0.521 RESID 52 (F): H 7.901 7.901 7.749 0.152 RESID 53 (N): N 117.890 117.890 121.032 -3.142 RESID 53 (N): HA 4.902 4.902 4.807 0.095 RESID 53 (N): C 175.120 175.120 173.553 1.567 RESID 53 (N): CA 53.950 53.950 52.881 1.069 RESID 53 (N): CB 37.550 37.550 38.995 -1.445 RESID 53 (N): H 8.205 8.205 8.854 -0.649 RESID 54 (A): N 125.300 125.300 128.115 -2.815 RESID 54 (A): HA 5.441 5.441 5.426 0.015 RESID 54 (A): C 176.800 176.800 176.571 0.229 RESID 54 (A): CA 51.560 51.560 50.523 1.037 RESID 54 (A): CB 24.080 24.080 22.448 1.632 RESID 54 (A): H 8.246 8.246 8.157 0.089 RESID 55 (S): N 115.850 115.850 119.346 -3.496 RESID 55 (S): HA 4.789 4.789 4.827 -0.038 RESID 55 (S): C 172.830 172.830 173.230 -0.400 RESID 55 (S): CA 57.200 57.200 57.147 0.053 RESID 55 (S): CB 65.460 65.460 63.915 1.545 RESID 55 (S): H 8.606 8.606 8.736 -0.130 RESID 56 (V): N 121.700 121.700 127.079 -5.379 RESID 56 (V): HA 4.794 4.794 4.983 -0.189 RESID 56 (V): C 173.160 173.160 175.161 -2.001 RESID 56 (V): CA 60.010 60.010 59.661 0.349 RESID 56 (V): CB 35.570 35.570 34.815 0.755 RESID 56 (V): H 8.648 8.648 8.645 0.003 RESID 57 (E): N 126.130 126.130 128.211 -2.081 RESID 57 (E): HA 4.512 4.512 4.686 -0.174 RESID 57 (E): C 174.090 174.090 174.160 -0.070 RESID 57 (E): CA 54.550 54.550 54.790 -0.240 RESID 57 (E): CB 33.910 33.910 33.890 0.020 RESID 57 (E): H 8.122 8.122 9.048 -0.926 RESID 58 (E): N 124.740 124.740 123.168 1.572 RESID 58 (E): HA 4.687 4.687 5.226 -0.539 RESID 58 (E): C 175.410 175.410 175.421 -0.011 RESID 58 (E): CA 55.990 55.990 54.683 1.307 RESID 58 (E): CB 30.330 30.330 30.952 -0.622 RESID 58 (E): H 8.610 8.610 8.558 0.052 RESID 59 (L): N 126.780 126.780 126.126 0.654 RESID 59 (L): HA 4.711 4.711 4.663 0.048 RESID 59 (L): C 175.970 175.970 176.448 -0.478 RESID 59 (L): CA 53.780 53.780 53.781 -0.000 RESID 59 (L): CB 45.320 45.320 44.191 1.129 RESID 59 (L): H 8.259 8.259 9.000 -0.741 RESID 60 (E): N 119.810 119.810 118.793 1.017 RESID 60 (E): HA 4.348 4.348 4.495 -0.147 RESID 60 (E): C 177.560 177.560 176.214 1.346 RESID 60 (E): CA 57.340 57.340 55.603 1.737 RESID 60 (E): CB 30.260 30.260 31.457 -1.197 RESID 60 (E): H 8.258 8.258 8.463 -0.205 RESID 61 (G): N 117.720 117.720 111.231 6.489 RESID 61 (G): C 174.320 174.320 173.454 0.866 RESID 61 (G): CA 44.570 44.570 44.308 0.262 RESID 61 (G): H 8.726 8.726 8.557 0.169 RESID 62 (E): N 121.700 121.700 118.859 2.841 RESID 62 (E): HA 4.531 4.531 4.236 0.295 RESID 62 (E): C 177.690 177.690 178.213 -0.523 RESID 62 (E): CA 55.550 55.550 56.249 -0.699 RESID 62 (E): CB 31.300 31.300 30.850 0.450 RESID 62 (E): H 9.337 9.337 8.231 1.106 RESID 63 (D): N 120.760 120.760 121.154 -0.394 RESID 63 (D): HA 4.330 4.330 4.385 -0.055 RESID 63 (D): C 178.080 178.080 176.510 1.570 RESID 63 (D): CA 57.930 57.930 57.464 0.466 RESID 63 (D): CB 40.770 40.770 40.556 0.214 RESID 63 (D): H 8.632 8.632 8.723 -0.091 RESID 64 (C): N 113.520 113.520 116.205 -2.685 RESID 64 (C): HA 4.432 4.432 4.264 0.168 RESID 64 (C): C 173.700 173.700 174.150 -0.450 RESID 64 (C): CA 57.170 57.170 59.297 -2.127 RESID 64 (C): CB 41.210 41.210 27.507 13.703 RESID 64 (C): H 7.962 7.962 8.049 -0.087 RESID 65 (D): N 120.200 120.200 120.908 -0.708 RESID 65 (D): HA 5.190 5.190 5.028 0.162 RESID 65 (D): C 176.540 176.540 176.102 0.438 RESID 65 (D): CA 54.310 54.310 54.580 -0.270 RESID 65 (D): CB 41.150 41.150 41.158 -0.008 RESID 65 (D): H 7.936 7.936 8.044 -0.108 RESID 66 (V): N 122.070 122.070 122.784 -0.714 RESID 66 (V): HA 4.267 4.267 4.101 0.166 RESID 66 (V): C 176.000 176.000 176.036 -0.036 RESID 66 (V): CA 63.190 63.190 64.224 -1.034 RESID 66 (V): CB 32.430 32.430 33.013 -0.583 RESID 66 (V): H 9.431 9.431 9.042 0.389 RESID 67 (L): N 119.700 119.700 119.605 0.095 RESID 67 (L): HA 4.639 4.639 4.738 -0.099 RESID 67 (L): C 174.400 174.400 173.815 0.585 RESID 67 (L): CA 55.100 55.100 54.579 0.521 RESID 67 (L): CB 46.020 46.020 46.346 -0.326 RESID 67 (L): H 7.625 7.625 7.451 0.174 RESID 68 (Y): N 126.330 126.330 126.580 -0.250 RESID 68 (Y): HA 5.850 5.850 5.184 0.666 RESID 68 (Y): C 173.460 173.460 173.009 0.451 RESID 68 (Y): CA 54.660 54.660 56.128 -1.468 RESID 68 (Y): CB 38.140 38.140 42.241 -4.101 RESID 68 (Y): H 9.086 9.086 9.013 0.073 RESID 69 (R): N 127.440 127.440 127.741 -0.301 RESID 69 (R): HA 4.860 4.860 5.282 -0.422 RESID 69 (R): C 173.030 173.030 174.489 -1.459 RESID 69 (R): CA 54.430 54.430 53.896 0.534 RESID 69 (R): CB 35.030 35.030 34.133 0.897 RESID 69 (R): H 9.569 9.569 9.264 0.305 RESID 70 (K): N 122.850 122.850 125.783 -2.933 RESID 70 (K): HA 5.005 5.005 5.133 -0.128 RESID 70 (K): C 175.830 175.830 174.253 1.577 RESID 70 (K): CA 54.690 54.690 55.495 -0.805 RESID 70 (K): CB 36.040 36.040 36.327 -0.286 RESID 70 (K): H 8.612 8.612 8.987 -0.375 RESID 71 (Y): N 129.420 129.420 126.100 3.320 RESID 71 (Y): HA 5.302 5.302 5.251 0.051 RESID 71 (Y): C 175.710 175.710 175.513 0.197 RESID 71 (Y): CA 56.960 56.960 56.238 0.722 RESID 71 (Y): CB 40.330 40.330 41.497 -1.167 RESID 71 (Y): H 9.762 9.762 9.122 0.640 RESID 72 (T): N 119.820 119.820 122.218 -2.398 RESID 72 (T): HA 4.707 4.707 4.541 0.166 RESID 72 (T): C 173.860 173.860 173.672 0.188 RESID 72 (T): CA 63.250 63.250 63.254 -0.004 RESID 72 (T): CB 69.370 69.370 68.731 0.639 RESID 72 (T): H 8.845 8.845 9.244 -0.399 RESID 73 (L): N 125.420 125.420 128.522 -3.102 RESID 73 (L): HA 5.129 5.129 5.341 -0.212 RESID 73 (L): C 175.760 175.760 176.041 -0.281 RESID 73 (L): CA 54.080 54.080 53.478 0.602 RESID 73 (L): CB 45.350 45.350 43.355 1.995 RESID 73 (L): H 8.929 8.929 9.249 -0.320 RESID 74 (E): N 120.090 120.090 124.222 -4.132 RESID 74 (E): HA 5.214 5.214 4.901 0.313 RESID 74 (E): C 175.400 175.400 174.876 0.524 RESID 74 (E): CA 55.740 55.740 55.648 0.092 RESID 74 (E): CB 33.040 33.040 31.927 1.113 RESID 74 (E): H 8.311 8.311 8.818 -0.507 RESID 75 (K): N 124.230 124.230 124.251 -0.021 RESID 75 (K): HA 4.473 4.473 4.615 -0.142 RESID 75 (K): C 175.380 175.380 176.298 -0.918 RESID 75 (K): CA 57.060 57.060 54.603 2.457 RESID 75 (K): CB 35.740 35.740 35.134 0.606 RESID 75 (K): H 8.691 8.691 8.879 -0.188 RESID 76 (E): N 127.760 127.760 118.914 8.846 RESID 76 (E): HA 3.903 3.903 4.055 -0.152 RESID 76 (E): C 176.190 176.190 176.897 -0.707 RESID 76 (E): CA 57.450 57.450 57.538 -0.088 RESID 76 (E): CB 27.830 27.830 27.610 0.220 RESID 76 (E): H 9.556 9.556 8.769 0.787 RESID 77 (G): N 106.560 106.560 111.853 -5.293 RESID 77 (G): C 174.320 174.320 174.217 0.103 RESID 77 (G): CA 45.640 45.640 45.498 0.141 RESID 77 (G): H 8.928 8.928 8.269 0.659 RESID 78 (K): N 121.600 121.600 121.044 0.556 RESID 78 (K): HA 4.585 4.585 4.586 -0.001 RESID 78 (K): C 175.240 175.240 174.445 0.795 RESID 78 (K): CA 55.380 55.380 55.561 -0.181 RESID 78 (K): CB 33.490 33.490 35.306 -1.816 RESID 78 (K): H 8.015 8.015 7.806 0.209 RESID 79 (K): N 120.990 120.990 121.748 -0.758 RESID 79 (K): HA 5.199 5.199 4.899 0.300 RESID 79 (K): C 176.150 176.150 174.777 1.373 RESID 79 (K): CA 55.070 55.070 54.570 0.500 RESID 79 (K): CB 35.080 35.080 36.399 -1.319 RESID 79 (K): H 8.438 8.438 8.427 0.011 RESID 80 (G): N 107.840 107.840 108.069 -0.229 RESID 80 (G): C 170.430 170.430 171.672 -1.242 RESID 80 (G): CA 45.260 45.260 45.334 -0.074 RESID 80 (G): H 8.391 8.391 8.394 -0.003 RESID 81 (I): N 120.670 120.670 119.374 1.296 RESID 81 (I): HA 5.282 5.282 5.005 0.277 RESID 81 (I): C 175.210 175.210 174.711 0.499 RESID 81 (I): CA 58.640 58.640 59.725 -1.085 RESID 81 (I): CB 42.420 42.420 40.873 1.547 RESID 81 (I): H 8.623 8.623 8.653 -0.030 RESID 82 (V): N 121.970 121.970 125.715 -3.745 RESID 82 (V): HA 4.714 4.714 4.437 0.277 RESID 82 (V): C 174.230 174.230 174.784 -0.554 RESID 82 (V): CA 61.010 61.010 61.306 -0.296 RESID 82 (V): CB 35.260 35.260 32.708 2.552 RESID 82 (V): H 8.967 8.967 9.024 -0.057 RESID 83 (H): N 129.690 129.690 127.814 1.876 RESID 83 (H): HA 5.219 5.219 5.480 -0.261 RESID 83 (H): C 174.960 174.960 174.752 0.208 RESID 83 (H): CA 55.440 55.440 54.695 0.745 RESID 83 (H): CB 32.240 32.240 31.591 0.649 RESID 83 (H): H 8.960 8.960 9.092 -0.132 RESID 84 (V): N 125.620 125.620 124.993 0.627 RESID 84 (V): HA 5.126 5.126 4.487 0.639 RESID 84 (V): C 174.590 174.590 174.202 0.388 RESID 84 (V): CA 62.230 62.230 61.672 0.558 RESID 84 (V): CB 34.020 34.020 33.253 0.767 RESID 84 (V): H 9.834 9.834 9.205 0.629 RESID 85 (K): N 125.370 125.370 126.092 -0.722 RESID 85 (K): HA 5.464 5.464 5.243 0.221 RESID 85 (K): C 174.890 174.890 174.852 0.038 RESID 85 (K): CA 54.210 54.210 53.667 0.543 RESID 85 (K): CB 36.430 36.430 36.142 0.288 RESID 85 (K): H 9.517 9.517 8.862 0.655 RESID 86 (L): N 123.830 123.830 124.069 -0.239 RESID 86 (L): HA 5.147 5.147 4.960 0.187 RESID 86 (L): C 174.760 174.760 175.743 -0.983 RESID 86 (L): CA 54.210 54.210 53.787 0.423 RESID 86 (L): CB 44.830 44.830 42.626 2.204 RESID 86 (L): H 8.400 8.400 9.109 -0.709 RESID 87 (R): N 128.610 128.610 123.531 5.079 RESID 87 (R): HA 5.473 5.473 5.258 0.215 RESID 87 (R): C 176.130 176.130 175.623 0.507 RESID 87 (R): CA 54.970 54.970 53.682 1.288 RESID 87 (R): CB 34.230 34.230 32.439 1.791 RESID 87 (R): H 9.647 9.647 9.482 0.165 RESID 88 (K): N 122.810 122.810 123.417 -0.607 RESID 88 (K): HA 4.138 4.138 3.985 0.153 RESID 88 (K): C 174.890 174.890 175.443 -0.553 RESID 88 (K): CA 56.330 56.330 55.522 0.808 RESID 88 (K): CB 34.310 34.310 32.119 2.191 RESID 88 (K): H 8.510 8.510 8.894 -0.384 RESID 89 (I): N 120.880 120.880 127.978 -7.098 RESID 89 (I): HA 4.631 4.631 4.297 0.334 RESID 89 (I): C 176.400 176.400 174.437 1.963 RESID 89 (I): CA 60.670 60.670 61.084 -0.414 RESID 89 (I): CB 36.720 36.720 37.976 -1.256 RESID 89 (I): H 7.470 7.470 7.977 -0.507 RESID 90 (T): N 116.610 116.610 123.693 -7.083 RESID 90 (T): HA 4.700 4.700 4.458 0.242 RESID 90 (T): CA 59.100 59.100 60.822 -1.722 RESID 90 (T): CB 72.600 72.600 71.225 1.375 RESID 90 (T): H 7.701 7.701 7.699 0.002 RESID 91 (E): HA 4.030 4.030 4.221 -0.191 RESID 91 (E): C 177.100 177.100 177.044 0.056 RESID 91 (E): CA 59.640 59.640 58.805 0.835 RESID 91 (E): CB 29.050 29.050 29.433 -0.383 RESID 92 (N): N 113.650 113.650 116.660 -3.010 RESID 92 (N): HA 4.700 4.700 4.597 0.103 RESID 92 (N): C 174.100 174.100 174.765 -0.665 RESID 92 (N): CA 53.490 53.490 54.311 -0.821 RESID 92 (N): CB 39.270 39.270 38.795 0.475 RESID 92 (N): H 7.915 7.915 8.318 -0.403 RESID 93 (C): N 120.190 120.190 120.811 -0.621 RESID 93 (C): HA 5.076 5.076 4.946 0.130 RESID 93 (C): CA 52.610 52.610 55.703 -3.093 RESID 93 (C): CB 42.090 42.090 27.488 14.602 RESID 93 (C): H 7.514 7.514 7.739 -0.225 RESID 94 (P): HA 4.790 4.790 4.763 0.027 RESID 95 (P): HA 4.500 4.500 4.417 0.083 RESID 95 (P): C 177.770 177.770 175.426 2.344 RESID 95 (P): CA 62.740 62.740 63.280 -0.540 RESID 95 (P): CB 32.100 32.100 32.028 0.072 RESID 96 (V): N 123.600 123.600 124.498 -0.898 RESID 96 (V): HA 3.947 3.947 4.306 -0.359 RESID 96 (V): C 175.780 175.780 175.538 0.242 RESID 96 (V): CA 62.100 62.100 60.393 1.707 RESID 96 (V): CB 32.580 32.580 34.182 -1.602 RESID 96 (V): H 9.071 9.071 7.950 1.121 RESID 97 (D): N 125.400 125.400 123.637 1.763 RESID 97 (D): HA 4.670 4.670 4.885 -0.215 RESID 97 (D): C 175.410 175.410 175.615 -0.205 RESID 97 (D): CA 54.010 54.010 54.211 -0.201 RESID 97 (D): CB 41.580 41.580 41.504 0.076 RESID 97 (D): H 8.313 8.313 8.520 -0.207 RESID 98 (G): N 108.310 108.310 108.197 0.113 RESID 98 (G): C 173.140 173.140 173.042 0.098 RESID 98 (G): CA 45.270 45.270 44.583 0.687 RESID 98 (G): H 7.838 7.838 8.150 -0.312 RESID 99 (N): N 120.050 120.050 120.367 -0.317 RESID 99 (N): HA 5.182 5.182 4.500 0.682 RESID 99 (N): C 174.700 174.700 174.692 0.008 RESID 99 (N): CA 53.120 53.120 53.493 -0.373 RESID 99 (N): CB 39.360 39.360 39.268 0.092 RESID 99 (N): H 8.685 8.685 8.396 0.289 RESID 100 (R): N 121.100 121.100 128.488 -7.388 RESID 100 (R): HA 4.909 4.909 4.628 0.281 RESID 100 (R): C 176.930 176.930 175.854 1.076 RESID 100 (R): CA 55.810 55.810 55.923 -0.113 RESID 100 (R): CB 31.710 31.710 30.429 1.281 RESID 100 (R): H 8.502 8.502 8.190 0.312 RESID 101 (C): N 121.180 121.180 126.289 -5.109 RESID 101 (C): HA 4.706 4.706 4.409 0.297 RESID 101 (C): CA 55.270 55.270 58.301 -3.031 RESID 101 (C): H 8.607 8.607 8.452 0.155 RESID 102 (S): HA 4.565 4.565 4.494 0.071 RESID 102 (S): C 174.220 174.220 173.418 0.802 RESID 102 (S): CA 57.900 57.900 58.157 -0.257 RESID 102 (S): CB 63.700 63.700 61.983 1.717 RESID 103 (V): N 122.910 122.910 126.209 -3.299 RESID 103 (V): HA 4.222 4.222 4.079 0.143 RESID 103 (V): C 175.070 175.070 175.164 -0.094 RESID 103 (V): CA 62.440 62.440 62.611 -0.171 RESID 103 (V): H 8.332 8.332 8.122 0.210 RESID 104 (L): N 125.940 125.940 127.245 -1.305 RESID 104 (L): HA 4.413 4.413 4.805 -0.392 RESID 104 (L): C 177.220 177.220 176.596 0.624 RESID 104 (L): CA 55.930 55.930 55.467 0.463 RESID 104 (L): CB 42.890 42.890 43.832 -0.942 RESID 104 (L): H 8.831 8.831 9.824 -0.993 RESID 105 (E): N 120.540 120.540 117.279 3.261 RESID 105 (E): HA 4.411 4.411 4.718 -0.307 RESID 105 (E): C 175.400 175.400 176.920 -1.520 RESID 105 (E): CA 55.890 55.890 55.147 0.743 RESID 105 (E): CB 30.460 30.460 32.857 -2.397 RESID 105 (E): H 8.070 8.070 7.807 0.263 RESID 106 (F): N 124.060 124.060 123.882 0.178 RESID 106 (F): HA 4.061 4.061 4.023 0.038 RESID 106 (F): C 175.880 175.880 177.032 -1.152 RESID 106 (F): CA 62.120 62.120 61.825 0.295 RESID 106 (F): CB 39.670 39.670 39.193 0.477 RESID 106 (F): H 8.666 8.666 8.758 -0.092 RESID 107 (E): N 117.290 117.290 118.272 -0.982 RESID 107 (E): HA 3.886 3.886 3.945 -0.059 RESID 107 (E): C 178.050 178.050 179.263 -1.213 RESID 107 (E): CA 59.360 59.360 60.130 -0.770 RESID 107 (E): CB 29.330 29.330 29.266 0.064 RESID 107 (E): H 8.932 8.932 8.717 0.215 RESID 108 (R): N 117.240 117.240 118.462 -1.222 RESID 108 (R): HA 4.308 4.308 4.450 -0.142 RESID 108 (R): C 177.930 177.930 178.812 -0.882 RESID 108 (R): CA 57.120 57.120 57.781 -0.661 RESID 108 (R): CB 31.110 31.110 30.050 1.060 RESID 108 (R): H 7.533 7.533 7.981 -0.448 RESID 109 (D): N 120.040 120.040 122.039 -1.999 RESID 109 (D): HA 4.600 4.600 4.383 0.217 RESID 109 (D): C 177.980 177.980 178.560 -0.580 RESID 109 (D): CA 56.810 56.810 57.618 -0.808 RESID 109 (D): CB 41.500 41.500 40.521 0.979 RESID 109 (D): H 8.295 8.295 8.245 0.050 RESID 110 (I): N 118.710 118.710 120.209 -1.499 RESID 110 (I): HA 3.794 3.794 3.542 0.252 RESID 110 (I): C 176.740 176.740 176.788 -0.048 RESID 110 (I): CA 61.850 61.850 63.578 -1.728 RESID 110 (I): CB 37.030 37.030 37.710 -0.680 RESID 110 (I): H 8.081 8.081 8.014 0.067 RESID 111 (E): N 121.140 121.140 119.978 1.162 RESID 111 (E): HA 3.962 3.962 3.820 0.142 RESID 111 (E): C 177.400 177.400 178.760 -1.360 RESID 111 (E): CA 59.600 59.600 59.830 -0.230 RESID 111 (E): CB 29.300 29.300 29.203 0.097 RESID 111 (E): H 7.558 7.558 7.742 -0.184 RESID 112 (C): N 117.380 117.380 119.342 -1.962 RESID 112 (C): HA 4.103 4.103 4.144 -0.041 RESID 112 (C): C 176.570 176.570 176.842 -0.272 RESID 112 (C): CA 59.290 59.290 62.360 -3.070 RESID 112 (C): CB 41.910 41.910 25.942 15.967 RESID 112 (C): H 7.739 7.739 7.857 -0.118 RESID 113 (I): N 118.520 118.520 121.269 -2.749 RESID 113 (I): HA 3.833 3.833 3.726 0.107 RESID 113 (I): C 177.220 177.220 178.584 -1.364 RESID 113 (I): CA 63.410 63.410 63.596 -0.186 RESID 113 (I): CB 37.430 37.430 36.656 0.775 RESID 113 (I): H 7.682 7.682 8.100 -0.418 RESID 114 (V): N 120.390 120.390 120.415 -0.025 RESID 114 (V): HA 3.468 3.468 3.342 0.126 RESID 114 (V): C 177.970 177.970 177.951 0.019 RESID 114 (V): CA 67.960 67.960 67.314 0.646 RESID 114 (V): CB 31.730 31.730 31.284 0.446 RESID 114 (V): H 7.765 7.765 8.433 -0.668 RESID 115 (K): N 118.840 118.840 119.620 -0.780 RESID 115 (K): HA 4.129 4.129 3.993 0.136 RESID 115 (K): C 178.870 178.870 178.874 -0.004 RESID 115 (K): CA 59.300 59.300 59.658 -0.358 RESID 115 (K): CB 31.910 31.910 32.135 -0.225 RESID 115 (K): H 8.314 8.314 8.512 -0.198 RESID 116 (A): N 121.000 121.000 122.482 -1.482 RESID 116 (A): HA 4.226 4.226 4.166 0.060 RESID 116 (A): C 181.600 181.600 179.640 1.960 RESID 116 (A): CA 55.320 55.320 54.739 0.581 RESID 116 (A): CB 18.650 18.650 18.221 0.429 RESID 116 (A): H 7.427 7.427 7.645 -0.218 RESID 117 (I): N 120.090 120.090 119.547 0.543 RESID 117 (I): HA 3.313 3.313 3.437 -0.124 RESID 117 (I): C 177.630 177.630 177.705 -0.075 RESID 117 (I): CA 66.510 66.510 65.721 0.789 RESID 117 (I): CB 37.860 37.860 37.616 0.244 RESID 117 (I): H 8.121 8.121 8.334 -0.213 RESID 118 (E): N 119.300 119.300 118.679 0.621 RESID 118 (E): HA 3.886 3.886 3.974 -0.088 RESID 118 (E): C 179.850 179.850 179.263 0.587 RESID 118 (E): CA 60.760 60.760 59.688 1.072 RESID 118 (E): CB 29.650 29.650 28.977 0.673 RESID 118 (E): H 8.657 8.657 8.394 0.263 RESID 119 (E): N 119.080 119.080 120.275 -1.195 RESID 119 (E): HA 4.068 4.068 4.183 -0.115 RESID 119 (E): C 178.670 178.670 178.788 -0.118 RESID 119 (E): CA 59.390 59.390 59.157 0.233 RESID 119 (E): CB 29.720 29.720 29.483 0.236 RESID 119 (E): H 8.596 8.596 8.034 0.562 RESID 120 (C): N 117.950 117.950 118.393 -0.443 RESID 120 (C): HA 4.442 4.442 4.881 -0.439 RESID 120 (C): C 177.280 177.280 177.454 -0.174 RESID 120 (C): CA 58.480 58.480 61.026 -2.546 RESID 120 (C): CB 39.420 39.420 26.148 13.272 RESID 120 (C): H 7.686 7.686 7.684 0.002 RESID 121 (L): N 118.000 118.000 121.421 -3.421 RESID 121 (L): HA 4.021 4.021 4.267 -0.246 RESID 121 (L): C 179.010 179.010 179.246 -0.236 RESID 121 (L): CA 57.670 57.670 57.514 0.156 RESID 121 (L): CB 41.380 41.380 41.919 -0.539 RESID 121 (L): H 8.194 8.194 8.305 -0.111 RESID 122 (A): N 119.940 119.940 118.928 1.012 RESID 122 (A): HA 4.226 4.226 4.195 0.031 RESID 122 (A): C 179.040 179.040 178.492 0.548 RESID 122 (A): CA 54.160 54.160 53.740 0.420 RESID 122 (A): CB 18.880 18.880 18.740 0.140 RESID 122 (A): H 7.974 7.974 8.195 -0.221 RESID 123 (K): N 117.940 117.940 117.041 0.899 RESID 123 (K): HA 4.191 4.191 4.200 -0.009 RESID 123 (K): C 177.770 177.770 177.034 0.736 RESID 123 (K): CA 57.710 57.710 54.906 2.804 RESID 123 (K): CB 32.570 32.570 32.026 0.544 RESID 123 (K): H 7.774 7.774 7.527 0.247 RESID 124 (G): N 107.510 107.510 108.896 -1.386 RESID 124 (G): C 174.290 174.290 172.868 1.422 RESID 124 (G): CA 46.060 46.060 44.912 1.148 RESID 124 (G): H 8.084 8.084 7.216 0.868 RESID 125 (E): N 120.170 120.170 121.884 -1.714 RESID 125 (E): HA 4.318 4.318 3.995 0.323 RESID 125 (E): C 176.940 176.940 174.373 2.567 RESID 125 (E): CA 56.780 56.780 55.153 1.627 RESID 125 (E): CB 30.760 30.760 27.492 3.268 RESID 125 (E): H 7.997 7.997 8.357 -0.360 RESID 126 (L): N 122.210 122.210 123.195 -0.985 RESID 126 (L): HA 4.310 4.310 4.557 -0.247 RESID 126 (L): C 177.320 177.320 174.550 2.770 RESID 126 (L): CA 55.940 55.940 55.010 0.930 RESID 126 (L): CB 42.540 42.540 45.489 -2.949 RESID 126 (L): H 8.218 8.218 7.506 0.712 RESID 127 (N): N 119.250 119.250 121.868 -2.618 RESID 127 (N): HA 4.694 4.694 4.453 0.241 RESID 127 (N): C 175.720 175.720 173.043 2.677 RESID 127 (N): CA 53.930 53.930 53.930 0.000 RESID 127 (N): CB 38.970 38.970 38.623 0.347 RESID 127 (N): H 8.445 8.445 8.615 -0.170 RESID 128 (S): N 116.060 116.060 118.471 -2.411 RESID 128 (S): HA 4.373 4.373 4.859 -0.486 RESID 128 (S): C 174.830 174.830 174.185 0.645 RESID 128 (S): CA 59.120 59.120 57.941 1.179 RESID 128 (S): CB 63.830 63.830 65.085 -1.255 RESID 128 (S): H 8.182 8.182 8.576 -0.394 RESID 129 (K): N 122.520 122.520 124.009 -1.489 RESID 129 (K): HA 4.358 4.358 4.561 -0.203 RESID 129 (K): C 176.750 176.750 175.304 1.446 RESID 129 (K): CA 56.710 56.710 56.586 0.124 RESID 129 (K): CB 32.760 32.760 32.913 -0.153 RESID 129 (K): H 8.154 8.154 8.845 -0.691 RESID 130 (L): N 122.340 122.340 120.491 1.849 RESID 130 (L): HA 4.328 4.328 4.512 -0.184 RESID 130 (L): C 177.430 177.430 174.851 2.579 RESID 130 (L): CA 57.430 57.430 54.779 2.651 RESID 130 (L): CB 42.380 42.380 44.656 -2.276 RESID 130 (L): H 8.070 8.070 7.619 0.451 RESID 131 (E): N 121.450 121.450 124.382 -2.932 RESID 131 (E): HA 4.295 4.295 4.819 -0.524 RESID 131 (E): C 176.920 176.920 175.777 1.143 RESID 131 (E): CA 56.690 56.690 55.605 1.085 RESID 131 (E): CB 30.380 30.380 30.169 0.211 RESID 131 (E): H 8.250 8.250 8.685 -0.435 RESID 132 (G): N 109.900 109.900 112.128 -2.228 RESID 132 (G): C 173.770 173.770 172.296 1.474 RESID 132 (G): CA 45.290 45.290 45.174 0.116 RESID 132 (G): H 8.334 8.334 8.270 0.064 RESID 133 (K): N 121.920 121.920 122.036 -0.116 RESID 133 (K): HA 4.664 4.664 4.837 -0.173 RESID 133 (K): CA 54.150 54.150 52.908 1.242 RESID 133 (K): CB 32.710 32.710 34.128 -1.418 RESID 133 (K): H 8.037 8.037 8.394 -0.357 RESID 134 (P): HA 4.451 4.451 4.569 -0.118 RESID 134 (P): C 176.670 176.670 175.872 0.798 RESID 134 (P): CA 62.940 62.940 62.994 -0.054 RESID 134 (P): CB 31.890 31.890 32.333 -0.443 RESID 135 (I): N 122.710 122.710 125.372 -2.662 RESID 135 (I): HA 4.428 4.428 4.494 -0.066 RESID 135 (I): CA 58.770 58.770 57.108 1.662 RESID 135 (I): CB 38.640 38.640 38.609 0.031 RESID 135 (I): H 8.227 8.227 8.449 -0.222 RESID 136 (P): HA 4.372 4.372 4.686 -0.314 RESID 136 (P): C 176.330 176.330 176.157 0.173 RESID 136 (P): CA 63.250 63.250 62.303 0.947 RESID 136 (P): CB 32.010 32.010 32.096 -0.086 RESID 137 (N): HA 4.941 4.941 4.933 0.008 RESID 137 (N): CA 51.270 51.270 50.682 0.588 RESID 137 (N): CB 38.670 38.670 38.310 0.360 RESID 137 (N): H 8.383 8.383 8.212 0.171 RESID 138 (P): HA 4.404 4.404 4.297 0.107 RESID 138 (P): C 177.210 177.210 176.627 0.583 RESID 138 (P): CA 63.310 63.310 63.979 -0.669 RESID 138 (P): CB 32.100 32.100 32.090 0.010 RESID 139 (L): N 119.860 119.860 116.902 2.958 RESID 139 (L): HA 4.301 4.301 4.168 0.133 RESID 139 (L): C 177.640 177.640 175.966 1.674 RESID 139 (L): CA 55.610 55.610 54.899 0.711 RESID 139 (L): CB 41.540 41.540 42.073 -0.533 RESID 139 (L): H 8.096 8.096 7.849 0.247 RESID 140 (L): N 121.040 121.040 128.963 -7.923 RESID 140 (L): HA 4.315 4.315 4.510 -0.195 RESID 140 (L): C 177.840 177.840 175.867 1.973 RESID 140 (L): CA 55.370 55.370 54.605 0.765 RESID 140 (L): CB 42.390 42.390 41.282 1.108 RESID 140 (L): H 7.749 7.749 8.602 -0.853 RESID 141 (G): N 108.960 108.960 113.045 -4.085 RESID 141 (G): C 174.380 174.380 174.057 0.323 RESID 141 (G): CA 45.650 45.650 45.006 0.644 RESID 141 (G): H 8.231 8.231 7.973 0.258 RESID 142 (L): N 121.470 121.470 121.469 0.001 RESID 142 (L): HA 4.336 4.336 4.724 -0.388 RESID 142 (L): C 177.390 177.390 175.964 1.426 RESID 142 (L): CA 55.630 55.630 53.849 1.780 RESID 142 (L): CB 42.600 42.600 42.015 0.585 RESID 142 (L): H 8.004 8.004 8.388 -0.384 RESID 143 (D): N 120.770 120.770 121.418 -0.648 RESID 143 (D): HA 4.673 4.673 4.779 -0.106 RESID 143 (D): C 176.870 176.870 175.419 1.451 RESID 143 (D): CA 54.400 54.400 53.807 0.593 RESID 143 (D): CB 41.170 41.170 40.953 0.216 RESID 143 (D): H 8.380 8.380 8.233 0.147 RESID 144 (S): N 116.820 116.820 122.137 -5.317 RESID 144 (S): HA 4.413 4.413 4.771 -0.358 RESID 144 (S): C 175.300 175.300 173.780 1.520 RESID 144 (S): CA 59.190 59.190 58.022 1.169 RESID 144 (S): CB 63.770 63.770 63.532 0.238 RESID 144 (S): H 8.298 8.298 8.287 0.011 RESID 145 (T): N 114.870 114.870 118.412 -3.542 RESID 145 (T): HA 4.419 4.419 4.419 0.000 RESID 145 (T): C 175.070 175.070 173.266 1.804 RESID 145 (T): CA 62.880 62.880 62.233 0.647 RESID 145 (T): CB 69.710 69.710 69.886 -0.176 RESID 145 (T): H 8.208 8.208 8.350 -0.142 RESID 146 (R): N 122.450 122.450 126.111 -3.661 RESID 146 (R): HA 4.382 4.382 4.744 -0.362 RESID 146 (R): C 176.570 176.570 175.053 1.517 RESID 146 (R): CA 56.350 56.350 56.128 0.222 RESID 146 (R): CB 30.620 30.620 30.444 0.176 RESID 146 (R): H 8.122 8.122 8.515 -0.393 RESID 147 (T): N 113.830 113.830 118.523 -4.693 RESID 147 (T): HA 4.400 4.400 4.573 -0.173 RESID 147 (T): C 175.200 175.200 173.777 1.423 RESID 147 (T): CA 62.110 62.110 61.654 0.456 RESID 147 (T): CB 69.950 69.950 69.715 0.235 RESID 147 (T): H 8.039 8.039 8.393 -0.354 N HA C CA CB H RESID 3 (Y): -4.323 0.423 0.360 -0.122 1.279 -0.565 RESID 4 (D): -2.577 0.316 0.985 -0.210 0.711 -0.070 RESID 5 (V): -5.635 0.006 0.990 0.983 -1.350 -0.352 RESID 6 (V): -2.161 -0.466 0.820 1.793 0.083 0.555 RESID 7 (I): -3.311 0.142 1.434 1.221 -0.105 0.330 RESID 8 (I): -3.182 0.038 ----- 0.766 1.596 0.308 RESID 9 (P): ----- 0.345 -1.251 -0.896 -0.609 ----- RESID 10 (E): -0.057 0.029 -0.266 0.034 1.325 -0.061 RESID 11 (S): -3.159 0.215 -0.586 -0.050 0.535 -0.188 RESID 12 (F): -2.444 0.262 0.851 0.701 1.729 0.109 RESID 13 (H): -3.924 -0.175 0.082 0.570 -1.409 0.015 RESID 14 (R): -2.051 -0.163 0.722 0.776 -0.289 -0.027 RESID 15 (F): -0.725 -0.187 -0.820 -0.789 2.331 -0.411 RESID 16 (D): -5.426 0.070 -0.053 -2.023 -0.173 0.091 RESID 17 (K): 1.103 -0.222 -0.606 -0.456 -0.715 -0.182 RESID 18 (H): 1.593 -0.057 0.653 -0.337 -1.347 -0.091 RESID 19 (N): -1.735 0.105 0.700 0.451 0.884 -0.228 RESID 20 (M): -2.666 -0.136 3.060 -0.595 -0.191 0.492 RESID 21 (E): -1.733 -0.030 3.201 1.347 -1.885 0.540 RESID 22 (H): -3.929 -0.495 0.945 0.411 -0.621 -0.063 RESID 23 (I): -3.725 -0.178 1.767 2.324 -1.381 -0.113 RESID 24 (C): -2.753 0.169 ----- -3.263 14.787 0.547 RESID 25 (P): ----- 0.311 ----- ----- ----- ----- RESID 26 (P): ----- 0.274 -0.561 -0.919 0.237 ----- RESID 27 (M): -1.208 0.167 -0.299 -2.068 -0.416 0.041 RESID 28 (V): -1.425 0.488 1.341 -0.413 1.972 -0.043 RESID 29 (I): 1.772 -0.038 2.490 0.298 -1.781 0.336 RESID 30 (G): -1.679 ----- 2.065 1.267 ----- -0.179 RESID 31 (D): -1.652 -0.544 0.478 1.315 -1.930 0.978 RESID 32 (R): -2.625 0.083 1.312 -0.890 1.867 1.801 RESID 33 (S): -3.159 -0.146 -1.286 0.596 -0.074 -0.384 RESID 34 (Y): -1.045 -0.198 -0.546 -0.366 -0.060 0.142 RESID 35 (D): -2.883 -0.234 1.470 0.527 -0.090 0.094 RESID 36 (I): -0.538 -0.178 -0.337 0.899 -0.226 0.037 RESID 37 (A): -0.612 -0.146 0.284 0.184 -0.328 0.067 RESID 38 (M): -1.731 0.257 0.294 -1.071 -1.313 0.252 RESID 39 (E): -0.254 0.088 1.590 0.459 -0.529 -0.093 RESID 40 (I): 0.872 -0.325 0.348 0.386 -1.437 -0.107 RESID 41 (V): -0.486 -0.112 1.133 0.403 -0.146 0.080 RESID 42 (N): 1.739 0.053 -0.017 -0.250 -0.288 0.034 RESID 43 (G): 2.436 ----- -0.408 0.345 ----- 0.266 RESID 44 (V): 0.429 -0.081 -0.748 -0.055 -0.188 0.505 RESID 45 (D): -0.954 -0.280 -2.195 0.280 1.842 -0.809 RESID 46 (R): -3.635 -0.105 0.908 0.858 0.253 -0.421 RESID 47 (V): -2.031 0.098 0.877 -0.327 0.494 0.076 RESID 48 (I): 2.272 -0.053 -0.031 0.897 -0.721 0.263 RESID 49 (K): -2.832 -0.110 -0.079 1.123 0.404 -0.399 RESID 50 (A): -3.827 -0.052 1.208 -0.252 0.118 -0.177 RESID 51 (S): -1.487 -0.092 -0.937 0.028 0.762 -0.431 RESID 52 (F): -1.460 0.125 -0.242 0.316 0.521 0.152 RESID 53 (N): -3.142 0.095 1.567 1.069 -1.445 -0.649 RESID 54 (A): -2.815 0.015 0.229 1.037 1.632 0.089 RESID 55 (S): -3.496 -0.038 -0.400 0.053 1.545 -0.130 RESID 56 (V): -5.379 -0.189 -2.001 0.349 0.755 0.003 RESID 57 (E): -2.081 -0.174 -0.070 -0.240 0.020 -0.926 RESID 58 (E): 1.572 -0.539 -0.011 1.307 -0.622 0.052 RESID 59 (L): 0.654 0.048 -0.478 -0.000 1.129 -0.741 RESID 60 (E): 1.017 -0.147 1.346 1.737 -1.197 -0.205 RESID 61 (G): 6.489 ----- 0.866 0.262 ----- 0.169 RESID 62 (E): 2.841 0.295 -0.523 -0.699 0.450 1.106 RESID 63 (D): -0.394 -0.055 1.570 0.466 0.214 -0.091 RESID 64 (C): -2.685 0.168 -0.450 -2.127 13.703 -0.087 RESID 65 (D): -0.708 0.162 0.438 -0.270 -0.008 -0.108 RESID 66 (V): -0.714 0.166 -0.036 -1.034 -0.583 0.389 RESID 67 (L): 0.095 -0.099 0.585 0.521 -0.326 0.174 RESID 68 (Y): -0.250 0.666 0.451 -1.468 -4.101 0.073 RESID 69 (R): -0.301 -0.422 -1.459 0.534 0.897 0.305 RESID 70 (K): -2.933 -0.128 1.577 -0.805 -0.286 -0.375 RESID 71 (Y): 3.320 0.051 0.197 0.722 -1.167 0.640 RESID 72 (T): -2.398 0.166 0.188 -0.004 0.639 -0.399 RESID 73 (L): -3.102 -0.212 -0.281 0.602 1.995 -0.320 RESID 74 (E): -4.132 0.313 0.524 0.092 1.113 -0.507 RESID 75 (K): -0.021 -0.142 -0.918 2.457 0.606 -0.188 RESID 76 (E): 8.846 -0.152 -0.707 -0.088 0.220 0.787 RESID 77 (G): -5.293 ----- 0.103 0.141 ----- 0.659 RESID 78 (K): 0.556 -0.001 0.795 -0.181 -1.816 0.209 RESID 79 (K): -0.758 0.300 1.373 0.500 -1.319 0.011 RESID 80 (G): -0.229 ----- -1.242 -0.074 ----- -0.003 RESID 81 (I): 1.296 0.277 0.499 -1.085 1.547 -0.030 RESID 82 (V): -3.745 0.277 -0.554 -0.296 2.552 -0.057 RESID 83 (H): 1.876 -0.261 0.208 0.745 0.649 -0.132 RESID 84 (V): 0.627 0.639 0.388 0.558 0.767 0.629 RESID 85 (K): -0.722 0.221 0.038 0.543 0.288 0.655 RESID 86 (L): -0.239 0.187 -0.983 0.423 2.204 -0.709 RESID 87 (R): 5.079 0.215 0.507 1.288 1.791 0.165 RESID 88 (K): -0.607 0.153 -0.553 0.808 2.191 -0.384 RESID 89 (I): -7.098 0.334 1.963 -0.414 -1.256 -0.507 RESID 90 (T): -7.083 0.242 ----- -1.722 1.375 0.002 RESID 91 (E): ----- -0.191 0.056 0.835 -0.383 ----- RESID 92 (N): -3.010 0.103 -0.665 -0.821 0.475 -0.403 RESID 93 (C): -0.621 0.130 ----- -3.093 14.602 -0.225 RESID 94 (P): ----- 0.027 ----- ----- ----- ----- RESID 95 (P): ----- 0.083 2.344 -0.540 0.072 ----- RESID 96 (V): -0.898 -0.359 0.242 1.707 -1.602 1.121 RESID 97 (D): 1.763 -0.215 -0.205 -0.201 0.076 -0.207 RESID 98 (G): 0.113 ----- 0.098 0.687 ----- -0.312 RESID 99 (N): -0.317 0.682 0.008 -0.373 0.092 0.289 RESID 100 (R): -7.388 0.281 1.076 -0.113 1.281 0.312 RESID 101 (C): -5.109 0.297 ----- -3.031 ----- 0.155 RESID 102 (S): ----- 0.071 0.802 -0.257 1.717 ----- RESID 103 (V): -3.299 0.143 -0.094 -0.171 ----- 0.210 RESID 104 (L): -1.305 -0.392 0.624 0.463 -0.942 -0.993 RESID 105 (E): 3.261 -0.307 -1.520 0.743 -2.397 0.263 RESID 106 (F): 0.178 0.038 -1.152 0.295 0.477 -0.092 RESID 107 (E): -0.982 -0.059 -1.213 -0.770 0.064 0.215 RESID 108 (R): -1.222 -0.142 -0.882 -0.661 1.060 -0.448 RESID 109 (D): -1.999 0.217 -0.580 -0.808 0.979 0.050 RESID 110 (I): -1.499 0.252 -0.048 -1.728 -0.680 0.067 RESID 111 (E): 1.162 0.142 -1.360 -0.230 0.097 -0.184 RESID 112 (C): -1.962 -0.041 -0.272 -3.070 15.967 -0.118 RESID 113 (I): -2.749 0.107 -1.364 -0.186 0.775 -0.418 RESID 114 (V): -0.025 0.126 0.019 0.646 0.446 -0.668 RESID 115 (K): -0.780 0.136 -0.004 -0.358 -0.225 -0.198 RESID 116 (A): -1.482 0.060 1.960 0.581 0.429 -0.218 RESID 117 (I): 0.543 -0.124 -0.075 0.789 0.244 -0.213 RESID 118 (E): 0.621 -0.088 0.587 1.072 0.673 0.263 RESID 119 (E): -1.195 -0.115 -0.118 0.233 0.236 0.562 RESID 120 (C): -0.443 -0.439 -0.174 -2.546 13.272 0.002 RESID 121 (L): -3.421 -0.246 -0.236 0.156 -0.539 -0.111 RESID 122 (A): 1.012 0.031 0.548 0.420 0.140 -0.221 RESID 123 (K): 0.899 -0.009 0.736 2.804 0.544 0.247 RESID 124 (G): -1.386 ----- 1.422 1.148 ----- 0.868 RESID 125 (E): -1.714 0.323 2.567 1.627 3.268 -0.360 RESID 126 (L): -0.985 -0.247 2.770 0.930 -2.949 0.712 RESID 127 (N): -2.618 0.241 2.677 0.000 0.347 -0.170 RESID 128 (S): -2.411 -0.486 0.645 1.179 -1.255 -0.394 RESID 129 (K): -1.489 -0.203 1.446 0.124 -0.153 -0.691 RESID 130 (L): 1.849 -0.184 2.579 2.651 -2.276 0.451 RESID 131 (E): -2.932 -0.524 1.143 1.085 0.211 -0.435 RESID 132 (G): -2.228 ----- 1.474 0.116 ----- 0.064 RESID 133 (K): -0.116 -0.173 ----- 1.242 -1.418 -0.357 RESID 134 (P): ----- -0.118 0.798 -0.054 -0.443 ----- RESID 135 (I): -2.662 -0.066 ----- 1.662 0.031 -0.222 RESID 136 (P): ----- -0.314 0.173 0.947 -0.086 ----- RESID 137 (N): ----- 0.008 ----- 0.588 0.360 0.171 RESID 138 (P): ----- 0.107 0.583 -0.669 0.010 ----- RESID 139 (L): 2.958 0.133 1.674 0.711 -0.533 0.247 RESID 140 (L): -7.923 -0.195 1.973 0.765 1.108 -0.853 RESID 141 (G): -4.085 ----- 0.323 0.644 ----- 0.258 RESID 142 (L): 0.001 -0.388 1.426 1.780 0.585 -0.384 RESID 143 (D): -0.648 -0.106 1.451 0.593 0.216 0.147 RESID 144 (S): -5.317 -0.358 1.520 1.169 0.238 0.011 RESID 145 (T): -3.542 0.000 1.804 0.647 -0.176 -0.142 RESID 146 (R): -3.661 -0.362 1.517 0.222 0.176 -0.393 RESID 147 (T): -4.693 -0.173 1.423 0.456 0.235 -0.354 DATA CS_STAT_INFO N RMS: 2.898 ppm Count: 135 Average Difference: 1.283 +/- 2.608 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 155 Average Difference: 0.008 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 1.143 ppm Count: 136 Average Difference: -0.409 +/- 1.071 ppm DATA CS_STAT_INFO CA RMS: 1.071 ppm Count: 144 Average Difference: -0.160 +/- 1.062 ppm DATA CS_STAT_INFO CB RMS: 3.030 ppm Count: 133 Average Difference: -0.620 +/- 2.977 ppm DATA CS_STAT_INFO HN RMS: 0.423 ppm Count: 136 Average Difference: 0.006 +/- 0.424 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (K): N 124.740 124.740 123.200 1.540 RESID 2 (K): HA 4.810 4.810 4.918 -0.108 RESID 2 (K): C 173.640 173.640 175.347 -1.707 RESID 2 (K): CA 53.960 53.960 55.051 -1.091 RESID 2 (K): CB 34.850 34.850 35.498 -0.648 RESID 2 (K): H 8.620 8.620 8.554 0.066 RESID 3 (Y): N 114.840 114.840 119.154 -4.314 RESID 3 (Y): HA 5.252 5.252 5.060 0.192 RESID 3 (Y): C 174.920 174.920 174.467 0.453 RESID 3 (Y): CA 57.360 57.360 56.992 0.367 RESID 3 (Y): CB 43.170 43.170 41.933 1.237 RESID 3 (Y): H 8.927 8.927 9.513 -0.586 RESID 4 (D): N 119.790 119.790 121.095 -1.305 RESID 4 (D): HA 5.479 5.479 4.975 0.504 RESID 4 (D): C 175.780 175.780 174.677 1.103 RESID 4 (D): CA 52.900 52.900 52.679 0.221 RESID 4 (D): CB 43.970 43.970 43.374 0.596 RESID 4 (D): H 9.170 9.170 9.217 -0.047 RESID 5 (V): N 122.030 122.030 126.831 -4.801 RESID 5 (V): HA 4.722 4.722 4.634 0.088 RESID 5 (V): C 174.520 174.520 174.651 -0.131 RESID 5 (V): CA 62.100 62.100 61.251 0.849 RESID 5 (V): CB 31.720 31.720 32.283 -0.563 RESID 5 (V): H 8.733 8.733 8.399 0.334 RESID 6 (V): N 128.380 128.380 129.152 -0.772 RESID 6 (V): HA 4.646 4.646 4.786 -0.140 RESID 6 (V): C 174.330 174.330 174.303 0.027 RESID 6 (V): CA 61.750 61.750 60.810 0.940 RESID 6 (V): CB 34.060 34.060 32.456 1.604 RESID 6 (V): H 9.338 9.338 9.039 0.299 RESID 7 (I): N 127.540 127.540 129.287 -1.747 RESID 7 (I): HA 5.160 5.160 4.945 0.215 RESID 7 (I): C 175.260 175.260 173.530 1.730 RESID 7 (I): CA 60.210 60.210 58.675 1.535 RESID 7 (I): CB 40.100 40.100 41.021 -0.921 RESID 7 (I): H 9.295 9.295 9.149 0.146 RESID 8 (I): N 126.500 126.500 129.634 -3.134 RESID 8 (I): HA 4.762 4.762 4.672 0.090 RESID 8 (I): CA 58.790 58.790 57.442 1.348 RESID 8 (I): CB 41.100 41.100 38.703 2.397 RESID 8 (I): H 9.573 9.573 9.153 0.420 RESID 9 (P): HA 5.325 5.325 4.825 0.500 RESID 9 (P): C 174.390 174.390 175.660 -1.270 RESID 9 (P): CA 61.070 61.070 61.939 -0.869 RESID 9 (P): CB 31.600 31.600 31.930 -0.330 RESID 10 (E): N 120.480 120.480 122.225 -1.745 RESID 10 (E): HA 4.773 4.773 4.752 0.021 RESID 10 (E): C 174.950 174.950 175.314 -0.364 RESID 10 (E): CA 55.600 55.600 54.899 0.701 RESID 10 (E): CB 33.980 33.980 33.504 0.476 RESID 10 (E): H 9.218 9.218 9.211 0.007 RESID 11 (S): N 117.470 117.470 119.829 -2.359 RESID 11 (S): HA 4.686 4.686 4.463 0.223 RESID 11 (S): C 174.460 174.460 174.824 -0.364 RESID 11 (S): CA 57.490 57.490 59.015 -1.525 RESID 11 (S): CB 64.820 64.820 63.794 1.026 RESID 11 (S): H 8.595 8.595 8.617 -0.022 RESID 12 (F): N 122.760 122.760 124.885 -2.125 RESID 12 (F): HA 4.671 4.671 4.517 0.154 RESID 12 (F): C 175.440 175.440 174.558 0.882 RESID 12 (F): CA 58.580 58.580 56.261 2.319 RESID 12 (F): CB 39.940 39.940 38.084 1.856 RESID 12 (F): H 8.298 8.298 8.195 0.103 RESID 13 (H): N 120.600 120.600 124.846 -4.246 RESID 13 (H): HA 4.615 4.615 4.864 -0.249 RESID 13 (H): C 174.530 174.530 174.492 0.038 RESID 13 (H): CA 55.610 55.610 55.543 0.067 RESID 13 (H): CB 31.000 31.000 33.324 -2.324 RESID 13 (H): H 8.243 8.243 8.249 -0.006 RESID 14 (R): N 122.290 122.290 124.314 -2.024 RESID 14 (R): HA 4.219 4.219 4.424 -0.205 RESID 14 (R): C 176.070 176.070 175.884 0.186 RESID 14 (R): CA 56.580 56.580 55.821 0.759 RESID 14 (R): CB 30.790 30.790 31.007 -0.217 RESID 14 (R): H 8.320 8.320 8.861 -0.541 RESID 15 (F): N 120.220 120.220 125.741 -5.521 RESID 15 (F): HA 4.696 4.696 4.463 0.233 RESID 15 (F): C 175.550 175.550 175.953 -0.403 RESID 15 (F): CA 57.630 57.630 57.269 0.361 RESID 15 (F): CB 39.920 39.920 39.030 0.890 RESID 15 (F): H 8.409 8.409 8.707 -0.298 RESID 16 (D): N 121.370 121.370 126.752 -5.382 RESID 16 (D): HA 4.551 4.551 4.795 -0.244 RESID 16 (D): C 176.590 176.590 175.789 0.801 RESID 16 (D): CA 54.180 54.180 54.060 0.120 RESID 16 (D): CB 41.410 41.410 42.557 -1.147 RESID 16 (D): H 8.397 8.397 8.434 -0.037 RESID 17 (K): N 119.880 119.880 119.350 0.530 RESID 17 (K): HA 4.167 4.167 4.358 -0.191 RESID 17 (K): C 176.550 176.550 176.790 -0.240 RESID 17 (K): CA 57.110 57.110 57.620 -0.510 RESID 17 (K): CB 32.420 32.420 33.761 -1.341 RESID 17 (K): H 8.188 8.188 8.701 -0.513 RESID 18 (H): N 118.390 118.390 116.557 1.833 RESID 18 (H): HA 4.650 4.650 4.735 -0.085 RESID 18 (H): C 175.020 175.020 173.545 1.475 RESID 18 (H): CA 56.260 56.260 57.081 -0.821 RESID 18 (H): CB 30.010 30.010 33.134 -3.124 RESID 18 (H): H 8.339 8.339 8.109 0.230 RESID 19 (N): N 118.700 118.700 117.600 1.100 RESID 19 (N): HA 4.672 4.672 4.788 -0.116 RESID 19 (N): C 175.170 175.170 174.351 0.819 RESID 19 (N): CA 53.800 53.800 53.021 0.779 RESID 19 (N): CB 38.730 38.730 40.782 -2.052 RESID 19 (N): H 8.287 8.287 7.864 0.423 RESID 20 (M): N 120.140 120.140 119.055 1.085 RESID 20 (M): HA 4.475 4.475 3.997 0.478 RESID 20 (M): C 176.470 176.470 173.230 3.240 RESID 20 (M): CA 55.640 55.640 56.139 -0.499 RESID 20 (M): CB 33.500 33.500 30.704 2.796 RESID 20 (M): H 8.495 8.495 8.288 0.207 RESID 21 (E): N 120.920 120.920 117.553 3.367 RESID 21 (E): HA 4.201 4.201 4.276 -0.075 RESID 21 (E): C 176.380 176.380 173.997 2.383 RESID 21 (E): CA 57.330 57.330 54.919 2.411 RESID 21 (E): CB 30.080 30.080 31.382 -1.302 RESID 21 (E): H 8.450 8.450 7.624 0.826 RESID 22 (H): N 119.650 119.650 122.739 -3.089 RESID 22 (H): HA 4.687 4.687 4.684 0.003 RESID 22 (H): C 174.470 174.470 172.871 1.599 RESID 22 (H): CA 55.980 55.980 56.180 -0.200 RESID 22 (H): CB 30.530 30.530 32.373 -1.843 RESID 22 (H): H 8.334 8.334 7.791 0.543 RESID 23 (I): N 121.910 121.910 124.831 -2.921 RESID 23 (I): HA 4.151 4.151 4.227 -0.076 RESID 23 (I): C 175.870 175.870 173.798 2.072 RESID 23 (I): CA 61.170 61.170 59.030 2.140 RESID 23 (I): CB 38.850 38.850 42.075 -3.225 RESID 23 (I): H 7.782 7.782 7.932 -0.150 RESID 24 (C): N 124.920 124.920 124.957 -0.037 RESID 24 (C): HA 4.794 4.794 4.709 0.085 RESID 24 (C): CA 53.130 53.130 55.873 -2.743 RESID 24 (C): CB 42.470 42.470 27.408 15.062 RESID 24 (C): H 8.697 8.697 8.345 0.352 RESID 25 (P): HA 4.730 4.730 4.458 0.272 RESID 26 (P): HA 4.754 4.754 4.404 0.350 RESID 26 (P): C 175.820 175.820 176.259 -0.439 RESID 26 (P): CA 62.580 62.580 63.368 -0.788 RESID 26 (P): CB 32.590 32.590 32.261 0.329 RESID 27 (M): N 120.580 120.580 124.417 -3.837 RESID 27 (M): HA 5.180 5.180 4.896 0.284 RESID 27 (M): C 174.810 174.810 174.950 -0.140 RESID 27 (M): CA 53.270 53.270 55.261 -1.991 RESID 27 (M): CB 34.580 34.580 35.620 -1.040 RESID 27 (M): H 9.055 9.055 9.087 -0.032 RESID 28 (V): N 122.030 122.030 122.383 -0.353 RESID 28 (V): HA 5.093 5.093 4.830 0.263 RESID 28 (V): C 175.710 175.710 174.448 1.262 RESID 28 (V): CA 60.650 60.650 61.787 -1.137 RESID 28 (V): CB 35.470 35.470 34.198 1.272 RESID 28 (V): H 8.575 8.575 8.655 -0.080 RESID 29 (I): N 129.440 129.440 127.647 1.793 RESID 29 (I): HA 4.366 4.366 4.464 -0.098 RESID 29 (I): C 176.490 176.490 174.801 1.689 RESID 29 (I): CA 61.260 61.260 60.520 0.740 RESID 29 (I): CB 37.960 37.960 39.808 -1.848 RESID 29 (I): H 9.200 9.200 9.041 0.159 RESID 30 (G): N 112.580 112.580 112.134 0.446 RESID 30 (G): C 175.350 175.350 173.649 1.701 RESID 30 (G): CA 46.110 46.110 43.236 2.874 RESID 30 (G): H 8.525 8.525 8.296 0.228 RESID 31 (D): N 121.320 121.320 119.571 1.749 RESID 31 (D): HA 4.103 4.103 4.332 -0.229 RESID 31 (D): C 175.530 175.530 175.053 0.477 RESID 31 (D): CA 55.530 55.530 55.178 0.352 RESID 31 (D): CB 39.620 39.620 40.420 -0.800 RESID 31 (D): H 9.133 9.133 8.233 0.900 RESID 32 (R): N 117.600 117.600 120.795 -3.195 RESID 32 (R): HA 5.031 5.031 4.805 0.226 RESID 32 (R): C 177.060 177.060 174.661 2.399 RESID 32 (R): CA 52.790 52.790 53.836 -1.046 RESID 32 (R): CB 34.650 34.650 34.565 0.085 RESID 32 (R): H 9.529 9.529 7.841 1.688 RESID 33 (S): N 116.150 116.150 116.652 -0.502 RESID 33 (S): HA 4.819 4.819 4.694 0.125 RESID 33 (S): C 174.290 174.290 175.495 -1.205 RESID 33 (S): CA 58.130 58.130 57.640 0.490 RESID 33 (S): CB 64.530 64.530 64.458 0.072 RESID 33 (S): H 8.400 8.400 8.460 -0.060 RESID 34 (Y): N 122.110 122.110 122.955 -0.845 RESID 34 (Y): HA 3.385 3.385 3.424 -0.039 RESID 34 (Y): C 176.280 176.280 177.090 -0.810 RESID 34 (Y): CA 63.060 63.060 62.646 0.414 RESID 34 (Y): CB 38.350 38.350 38.470 -0.120 RESID 34 (Y): H 9.456 9.456 9.247 0.209 RESID 35 (D): N 114.640 114.640 117.989 -3.349 RESID 35 (D): HA 4.066 4.066 4.204 -0.138 RESID 35 (D): C 179.460 179.460 178.481 0.979 RESID 35 (D): CA 57.380 57.380 57.486 -0.105 RESID 35 (D): CB 39.840 39.840 40.284 -0.444 RESID 35 (D): H 8.611 8.611 8.630 -0.019 RESID 36 (I): N 120.860 120.860 120.548 0.312 RESID 36 (I): HA 3.848 3.848 3.913 -0.065 RESID 36 (I): C 178.000 178.000 177.976 0.024 RESID 36 (I): CA 62.660 62.660 64.878 -2.218 RESID 36 (I): CB 36.700 36.700 37.634 -0.934 RESID 36 (I): H 7.298 7.298 7.743 -0.445 RESID 37 (A): N 123.260 123.260 122.928 0.332 RESID 37 (A): HA 3.732 3.732 3.912 -0.180 RESID 37 (A): C 179.720 179.720 179.384 0.336 RESID 37 (A): CA 55.720 55.720 55.341 0.379 RESID 37 (A): CB 17.980 17.980 18.318 -0.338 RESID 37 (A): H 8.906 8.906 8.440 0.466 RESID 38 (M): N 114.900 114.900 117.768 -2.868 RESID 38 (M): HA 4.282 4.282 4.030 0.252 RESID 38 (M): C 178.940 178.940 178.662 0.278 RESID 38 (M): CA 55.940 55.940 57.312 -1.372 RESID 38 (M): CB 29.570 29.570 31.120 -1.550 RESID 38 (M): H 8.237 8.237 7.787 0.450 RESID 39 (E): N 120.020 120.020 120.011 0.009 RESID 39 (E): HA 4.101 4.101 4.060 0.041 RESID 39 (E): C 180.880 180.880 179.581 1.299 RESID 39 (E): CA 59.630 59.630 59.276 0.354 RESID 39 (E): CB 29.050 29.050 29.634 -0.584 RESID 39 (E): H 7.517 7.517 8.420 -0.903 RESID 40 (I): N 122.000 122.000 120.832 1.168 RESID 40 (I): HA 3.710 3.710 4.135 -0.425 RESID 40 (I): C 177.890 177.890 177.453 0.437 RESID 40 (I): CA 65.240 65.240 64.812 0.428 RESID 40 (I): CB 36.900 36.900 38.219 -1.319 RESID 40 (I): H 8.220 8.220 8.155 0.065 RESID 41 (V): N 120.760 120.760 120.732 0.028 RESID 41 (V): HA 3.386 3.386 3.620 -0.234 RESID 41 (V): C 179.090 179.090 178.341 0.749 RESID 41 (V): CA 67.860 67.860 66.642 1.218 RESID 41 (V): CB 31.330 31.330 30.873 0.457 RESID 41 (V): H 8.737 8.737 8.422 0.315 RESID 42 (N): N 119.950 119.950 118.424 1.526 RESID 42 (N): HA 4.607 4.607 4.666 -0.059 RESID 42 (N): C 178.080 178.080 177.925 0.155 RESID 42 (N): CA 55.880 55.880 55.876 0.004 RESID 42 (N): CB 37.490 37.490 38.066 -0.577 RESID 42 (N): H 8.542 8.542 8.855 -0.313 RESID 43 (G): N 112.070 112.070 109.595 2.475 RESID 43 (G): C 176.070 176.070 176.102 -0.032 RESID 43 (G): CA 47.590 47.590 47.171 0.419 RESID 43 (G): H 8.387 8.387 7.993 0.394 RESID 44 (V): N 122.900 122.900 122.127 0.773 RESID 44 (V): HA 3.527 3.527 3.611 -0.084 RESID 44 (V): C 176.700 176.700 177.327 -0.627 RESID 44 (V): CA 66.840 66.840 66.631 0.209 RESID 44 (V): CB 31.250 31.250 31.326 -0.076 RESID 44 (V): H 9.078 9.078 8.175 0.903 RESID 45 (D): N 119.070 119.070 119.677 -0.607 RESID 45 (D): HA 4.192 4.192 4.170 0.022 RESID 45 (D): C 176.540 176.540 178.271 -1.731 RESID 45 (D): CA 58.490 58.490 58.137 0.353 RESID 45 (D): CB 42.940 42.940 40.968 1.972 RESID 45 (D): H 7.745 7.745 8.406 -0.661 RESID 46 (R): N 115.750 115.750 119.674 -3.924 RESID 46 (R): HA 3.994 3.994 4.151 -0.157 RESID 46 (R): C 179.760 179.760 178.989 0.771 RESID 46 (R): CA 59.630 59.630 59.229 0.401 RESID 46 (R): CB 30.190 30.190 30.321 -0.131 RESID 46 (R): H 7.557 7.557 7.766 -0.209 RESID 47 (V): N 118.740 118.740 119.581 -0.841 RESID 47 (V): HA 3.912 3.912 3.738 0.174 RESID 47 (V): C 179.150 179.150 178.297 0.853 RESID 47 (V): CA 66.040 66.040 66.314 -0.274 RESID 47 (V): CB 31.770 31.770 31.869 -0.099 RESID 47 (V): H 8.187 8.187 7.587 0.600 RESID 48 (I): N 122.340 122.340 121.261 1.079 RESID 48 (I): HA 3.697 3.697 3.743 -0.046 RESID 48 (I): C 178.130 178.130 177.947 0.183 RESID 48 (I): CA 66.640 66.640 65.807 0.833 RESID 48 (I): CB 36.630 36.630 37.567 -0.937 RESID 48 (I): H 8.786 8.786 8.458 0.328 RESID 49 (K): N 116.860 116.860 118.275 -1.415 RESID 49 (K): HA 4.059 4.059 4.244 -0.185 RESID 49 (K): C 178.120 178.120 178.073 0.047 RESID 49 (K): CA 60.270 60.270 58.897 1.373 RESID 49 (K): CB 33.100 33.100 32.361 0.739 RESID 49 (K): H 7.785 7.785 8.398 -0.613 RESID 50 (A): N 117.520 117.520 120.777 -3.257 RESID 50 (A): HA 4.356 4.356 4.367 -0.011 RESID 50 (A): C 179.940 179.940 178.277 1.663 RESID 50 (A): CA 53.960 53.960 53.823 0.137 RESID 50 (A): CB 19.360 19.360 19.380 -0.020 RESID 50 (A): H 7.740 7.740 7.711 0.029 RESID 51 (S): N 111.860 111.860 113.324 -1.464 RESID 51 (S): HA 4.287 4.287 4.417 -0.130 RESID 51 (S): C 172.840 172.840 173.806 -0.966 RESID 51 (S): CA 60.610 60.610 60.592 0.019 RESID 51 (S): CB 64.500 64.500 64.788 -0.288 RESID 51 (S): H 7.957 7.957 8.221 -0.264 RESID 52 (F): N 116.210 116.210 118.222 -2.012 RESID 52 (F): HA 4.777 4.777 4.851 -0.074 RESID 52 (F): C 174.210 174.210 174.702 -0.492 RESID 52 (F): CA 56.290 56.290 56.832 -0.542 RESID 52 (F): CB 42.580 42.580 42.582 -0.002 RESID 52 (F): H 7.901 7.901 8.167 -0.266 RESID 53 (N): N 117.890 117.890 120.262 -2.372 RESID 53 (N): HA 4.902 4.902 4.922 -0.020 RESID 53 (N): C 175.120 175.120 173.460 1.660 RESID 53 (N): CA 53.950 53.950 52.176 1.774 RESID 53 (N): CB 37.550 37.550 39.959 -2.409 RESID 53 (N): H 8.205 8.205 8.958 -0.753 RESID 54 (A): N 125.300 125.300 128.159 -2.859 RESID 54 (A): HA 5.441 5.441 5.627 -0.186 RESID 54 (A): C 176.800 176.800 176.490 0.310 RESID 54 (A): CA 51.560 51.560 50.611 0.949 RESID 54 (A): CB 24.080 24.080 22.230 1.850 RESID 54 (A): H 8.246 8.246 8.443 -0.197 RESID 55 (S): N 115.850 115.850 118.813 -2.963 RESID 55 (S): HA 4.789 4.789 4.859 -0.070 RESID 55 (S): C 172.830 172.830 173.367 -0.537 RESID 55 (S): CA 57.200 57.200 56.864 0.336 RESID 55 (S): CB 65.460 65.460 64.553 0.907 RESID 55 (S): H 8.606 8.606 8.703 -0.097 RESID 56 (V): N 121.700 121.700 127.072 -5.372 RESID 56 (V): HA 4.794 4.794 4.292 0.502 RESID 56 (V): C 173.160 173.160 175.060 -1.900 RESID 56 (V): CA 60.010 60.010 60.825 -0.815 RESID 56 (V): CB 35.570 35.570 33.644 1.926 RESID 56 (V): H 8.648 8.648 8.767 -0.119 RESID 57 (E): N 126.130 126.130 130.249 -4.119 RESID 57 (E): HA 4.512 4.512 4.654 -0.142 RESID 57 (E): C 174.090 174.090 174.670 -0.580 RESID 57 (E): CA 54.550 54.550 54.483 0.067 RESID 57 (E): CB 33.910 33.910 32.509 1.401 RESID 57 (E): H 8.122 8.122 9.003 -0.881 RESID 58 (E): N 124.740 124.740 125.893 -1.153 RESID 58 (E): HA 4.687 4.687 4.726 -0.039 RESID 58 (E): C 175.410 175.410 175.695 -0.285 RESID 58 (E): CA 55.990 55.990 56.046 -0.056 RESID 58 (E): CB 30.330 30.330 30.500 -0.170 RESID 58 (E): H 8.610 8.610 8.769 -0.159 RESID 59 (L): N 126.780 126.780 126.042 0.738 RESID 59 (L): HA 4.711 4.711 4.686 0.025 RESID 59 (L): C 175.970 175.970 176.458 -0.488 RESID 59 (L): CA 53.780 53.780 53.246 0.534 RESID 59 (L): CB 45.320 45.320 45.251 0.069 RESID 59 (L): H 8.259 8.259 9.107 -0.848 RESID 60 (E): N 119.810 119.810 119.684 0.126 RESID 60 (E): HA 4.348 4.348 4.448 -0.100 RESID 60 (E): C 177.560 177.560 176.674 0.886 RESID 60 (E): CA 57.340 57.340 55.506 1.834 RESID 60 (E): CB 30.260 30.260 30.576 -0.316 RESID 60 (E): H 8.258 8.258 8.441 -0.183 RESID 61 (G): N 117.720 117.720 109.422 8.298 RESID 61 (G): C 174.320 174.320 173.061 1.259 RESID 61 (G): CA 44.570 44.570 44.433 0.137 RESID 61 (G): H 8.726 8.726 8.433 0.293 RESID 62 (E): N 121.700 121.700 119.337 2.363 RESID 62 (E): HA 4.531 4.531 4.452 0.079 RESID 62 (E): C 177.690 177.690 176.654 1.036 RESID 62 (E): CA 55.550 55.550 56.244 -0.694 RESID 62 (E): CB 31.300 31.300 30.721 0.579 RESID 62 (E): H 9.337 9.337 8.122 1.215 RESID 63 (D): N 120.760 120.760 123.812 -3.052 RESID 63 (D): HA 4.330 4.330 4.280 0.050 RESID 63 (D): C 178.080 178.080 175.462 2.618 RESID 63 (D): CA 57.930 57.930 57.167 0.763 RESID 63 (D): CB 40.770 40.770 39.808 0.962 RESID 63 (D): H 8.632 8.632 9.047 -0.415 RESID 64 (C): N 113.520 113.520 121.151 -7.631 RESID 64 (C): HA 4.432 4.432 4.605 -0.173 RESID 64 (C): C 173.700 173.700 173.769 -0.069 RESID 64 (C): CA 57.170 57.170 57.241 -0.071 RESID 64 (C): CB 41.210 41.210 28.392 12.818 RESID 64 (C): H 7.962 7.962 8.146 -0.184 RESID 65 (D): N 120.200 120.200 123.428 -3.228 RESID 65 (D): HA 5.190 5.190 4.933 0.257 RESID 65 (D): C 176.540 176.540 176.528 0.012 RESID 65 (D): CA 54.310 54.310 54.398 -0.088 RESID 65 (D): CB 41.150 41.150 40.949 0.201 RESID 65 (D): H 7.936 7.936 8.155 -0.219 RESID 66 (V): N 122.070 122.070 122.819 -0.749 RESID 66 (V): HA 4.267 4.267 4.049 0.218 RESID 66 (V): C 176.000 176.000 175.763 0.237 RESID 66 (V): CA 63.190 63.190 63.829 -0.639 RESID 66 (V): CB 32.430 32.430 32.696 -0.266 RESID 66 (V): H 9.431 9.431 8.981 0.450 RESID 67 (L): N 119.700 119.700 119.174 0.526 RESID 67 (L): HA 4.639 4.639 4.699 -0.060 RESID 67 (L): C 174.400 174.400 173.830 0.570 RESID 67 (L): CA 55.100 55.100 54.301 0.799 RESID 67 (L): CB 46.020 46.020 45.855 0.165 RESID 67 (L): H 7.625 7.625 7.521 0.104 RESID 68 (Y): N 126.330 126.330 127.611 -1.281 RESID 68 (Y): HA 5.850 5.850 5.363 0.487 RESID 68 (Y): C 173.460 173.460 173.094 0.366 RESID 68 (Y): CA 54.660 54.660 55.564 -0.904 RESID 68 (Y): CB 38.140 38.140 40.792 -2.652 RESID 68 (Y): H 9.086 9.086 9.388 -0.302 RESID 69 (R): N 127.440 127.440 127.712 -0.272 RESID 69 (R): HA 4.860 4.860 5.310 -0.450 RESID 69 (R): C 173.030 173.030 174.931 -1.901 RESID 69 (R): CA 54.430 54.430 53.947 0.483 RESID 69 (R): CB 35.030 35.030 32.255 2.775 RESID 69 (R): H 9.569 9.569 9.431 0.138 RESID 70 (K): N 122.850 122.850 127.509 -4.659 RESID 70 (K): HA 5.005 5.005 5.134 -0.129 RESID 70 (K): C 175.830 175.830 174.939 0.891 RESID 70 (K): CA 54.690 54.690 55.407 -0.717 RESID 70 (K): CB 36.040 36.040 34.555 1.485 RESID 70 (K): H 8.612 8.612 9.056 -0.444 RESID 71 (Y): N 129.420 129.420 127.799 1.621 RESID 71 (Y): HA 5.302 5.302 5.338 -0.036 RESID 71 (Y): C 175.710 175.710 176.015 -0.305 RESID 71 (Y): CA 56.960 56.960 56.798 0.162 RESID 71 (Y): CB 40.330 40.330 40.404 -0.074 RESID 71 (Y): H 9.762 9.762 9.487 0.275 RESID 72 (T): N 119.820 119.820 121.675 -1.855 RESID 72 (T): HA 4.707 4.707 4.615 0.092 RESID 72 (T): C 173.860 173.860 173.634 0.226 RESID 72 (T): CA 63.250 63.250 63.050 0.200 RESID 72 (T): CB 69.370 69.370 69.286 0.084 RESID 72 (T): H 8.845 8.845 9.341 -0.496 RESID 73 (L): N 125.420 125.420 129.105 -3.685 RESID 73 (L): HA 5.129 5.129 5.421 -0.292 RESID 73 (L): C 175.760 175.760 175.557 0.203 RESID 73 (L): CA 54.080 54.080 53.680 0.400 RESID 73 (L): CB 45.350 45.350 43.891 1.459 RESID 73 (L): H 8.929 8.929 9.166 -0.237 RESID 74 (E): N 120.090 120.090 123.168 -3.078 RESID 74 (E): HA 5.214 5.214 5.483 -0.269 RESID 74 (E): C 175.400 175.400 174.784 0.616 RESID 74 (E): CA 55.740 55.740 54.777 0.963 RESID 74 (E): CB 33.040 33.040 34.132 -1.092 RESID 74 (E): H 8.311 8.311 9.259 -0.949 RESID 75 (K): N 124.230 124.230 124.677 -0.447 RESID 75 (K): HA 4.473 4.473 4.998 -0.525 RESID 75 (K): C 175.380 175.380 175.853 -0.473 RESID 75 (K): CA 57.060 57.060 54.872 2.188 RESID 75 (K): CB 35.740 35.740 34.009 1.731 RESID 75 (K): H 8.691 8.691 9.267 -0.576 RESID 76 (E): N 127.760 127.760 124.675 3.085 RESID 76 (E): HA 3.903 3.903 3.997 -0.094 RESID 76 (E): C 176.190 176.190 176.210 -0.020 RESID 76 (E): CA 57.450 57.450 57.457 -0.007 RESID 76 (E): CB 27.830 27.830 27.270 0.560 RESID 76 (E): H 9.556 9.556 9.964 -0.408 RESID 77 (G): N 106.560 106.560 107.477 -0.917 RESID 77 (G): C 174.320 174.320 174.294 0.026 RESID 77 (G): CA 45.640 45.640 45.010 0.630 RESID 77 (G): H 8.928 8.928 8.523 0.405 RESID 78 (K): N 121.600 121.600 124.376 -2.776 RESID 78 (K): HA 4.585 4.585 4.391 0.194 RESID 78 (K): C 175.240 175.240 175.427 -0.187 RESID 78 (K): CA 55.380 55.380 55.748 -0.368 RESID 78 (K): CB 33.490 33.490 32.834 0.656 RESID 78 (K): H 8.015 8.015 7.997 0.018 RESID 79 (K): N 120.990 120.990 122.340 -1.350 RESID 79 (K): HA 5.199 5.199 5.236 -0.037 RESID 79 (K): C 176.150 176.150 175.053 1.097 RESID 79 (K): CA 55.070 55.070 54.082 0.988 RESID 79 (K): CB 35.080 35.080 36.806 -1.726 RESID 79 (K): H 8.438 8.438 8.316 0.122 RESID 80 (G): N 107.840 107.840 107.391 0.449 RESID 80 (G): C 170.430 170.430 171.058 -0.628 RESID 80 (G): CA 45.260 45.260 44.521 0.739 RESID 80 (G): H 8.391 8.391 8.308 0.083 RESID 81 (I): N 120.670 120.670 119.481 1.189 RESID 81 (I): HA 5.282 5.282 5.097 0.185 RESID 81 (I): C 175.210 175.210 173.429 1.781 RESID 81 (I): CA 58.640 58.640 58.699 -0.059 RESID 81 (I): CB 42.420 42.420 42.541 -0.121 RESID 81 (I): H 8.623 8.623 8.754 -0.131 RESID 82 (V): N 121.970 121.970 128.532 -6.562 RESID 82 (V): HA 4.714 4.714 4.607 0.107 RESID 82 (V): C 174.230 174.230 174.519 -0.289 RESID 82 (V): CA 61.010 61.010 60.417 0.593 RESID 82 (V): CB 35.260 35.260 32.623 2.636 RESID 82 (V): H 8.967 8.967 9.188 -0.221 RESID 83 (H): N 129.690 129.690 127.823 1.867 RESID 83 (H): HA 5.219 5.219 4.996 0.223 RESID 83 (H): C 174.960 174.960 174.269 0.691 RESID 83 (H): CA 55.440 55.440 54.860 0.580 RESID 83 (H): CB 32.240 32.240 30.235 2.005 RESID 83 (H): H 8.960 8.960 9.164 -0.204 RESID 84 (V): N 125.620 125.620 126.867 -1.247 RESID 84 (V): HA 5.126 5.126 4.575 0.551 RESID 84 (V): C 174.590 174.590 174.462 0.128 RESID 84 (V): CA 62.230 62.230 61.670 0.560 RESID 84 (V): CB 34.020 34.020 32.468 1.552 RESID 84 (V): H 9.834 9.834 9.191 0.643 RESID 85 (K): N 125.370 125.370 126.482 -1.112 RESID 85 (K): HA 5.464 5.464 5.491 -0.027 RESID 85 (K): C 174.890 174.890 175.307 -0.417 RESID 85 (K): CA 54.210 54.210 53.642 0.568 RESID 85 (K): CB 36.430 36.430 35.691 0.739 RESID 85 (K): H 9.517 9.517 9.233 0.284 RESID 86 (L): N 123.830 123.830 124.367 -0.537 RESID 86 (L): HA 5.147 5.147 4.769 0.378 RESID 86 (L): C 174.760 174.760 175.495 -0.735 RESID 86 (L): CA 54.210 54.210 53.898 0.312 RESID 86 (L): CB 44.830 44.830 42.797 2.033 RESID 86 (L): H 8.400 8.400 9.132 -0.732 RESID 87 (R): N 128.610 128.610 125.356 3.254 RESID 87 (R): HA 5.473 5.473 4.653 0.820 RESID 87 (R): C 176.130 176.130 174.688 1.442 RESID 87 (R): CA 54.970 54.970 54.745 0.225 RESID 87 (R): CB 34.230 34.230 33.272 0.958 RESID 87 (R): H 9.647 9.647 9.289 0.358 RESID 88 (K): N 122.810 122.810 128.020 -5.210 RESID 88 (K): HA 4.138 4.138 3.712 0.426 RESID 88 (K): C 174.890 174.890 175.306 -0.416 RESID 88 (K): CA 56.330 56.330 56.099 0.231 RESID 88 (K): CB 34.310 34.310 32.845 1.465 RESID 88 (K): H 8.510 8.510 8.187 0.323 RESID 89 (I): N 120.880 120.880 130.430 -9.550 RESID 89 (I): HA 4.631 4.631 4.346 0.285 RESID 89 (I): C 176.400 176.400 174.020 2.380 RESID 89 (I): CA 60.670 60.670 60.665 0.005 RESID 89 (I): CB 36.720 36.720 38.512 -1.792 RESID 89 (I): H 7.470 7.470 8.034 -0.564 RESID 90 (T): N 116.610 116.610 124.333 -7.723 RESID 90 (T): HA 4.700 4.700 4.547 0.153 RESID 90 (T): CA 59.100 59.100 60.325 -1.225 RESID 90 (T): CB 72.600 72.600 71.491 1.109 RESID 90 (T): H 7.701 7.701 7.809 -0.108 RESID 91 (E): HA 4.030 4.030 4.131 -0.101 RESID 91 (E): C 177.100 177.100 176.798 0.302 RESID 91 (E): CA 59.640 59.640 59.299 0.341 RESID 91 (E): CB 29.050 29.050 29.326 -0.276 RESID 92 (N): N 113.650 113.650 114.403 -0.753 RESID 92 (N): HA 4.700 4.700 4.760 -0.060 RESID 92 (N): C 174.100 174.100 174.342 -0.242 RESID 92 (N): CA 53.490 53.490 53.249 0.241 RESID 92 (N): CB 39.270 39.270 38.908 0.362 RESID 92 (N): H 7.915 7.915 8.165 -0.250 RESID 93 (C): N 120.190 120.190 120.072 0.118 RESID 93 (C): HA 5.076 5.076 4.918 0.158 RESID 93 (C): CA 52.610 52.610 56.115 -3.505 RESID 93 (C): CB 42.090 42.090 29.548 12.542 RESID 93 (C): H 7.514 7.514 7.731 -0.217 RESID 94 (P): HA 4.790 4.790 4.736 0.054 RESID 95 (P): HA 4.500 4.500 4.378 0.122 RESID 95 (P): C 177.770 177.770 176.067 1.703 RESID 95 (P): CA 62.740 62.740 62.530 0.210 RESID 95 (P): CB 32.100 32.100 32.506 -0.406 RESID 96 (V): N 123.600 123.600 120.132 3.468 RESID 96 (V): HA 3.947 3.947 4.201 -0.254 RESID 96 (V): C 175.780 175.780 175.757 0.023 RESID 96 (V): CA 62.100 62.100 61.253 0.847 RESID 96 (V): CB 32.580 32.580 32.557 0.023 RESID 96 (V): H 9.071 9.071 8.098 0.973 RESID 97 (D): N 125.400 125.400 123.079 2.321 RESID 97 (D): HA 4.670 4.670 4.737 -0.067 RESID 97 (D): C 175.410 175.410 175.127 0.283 RESID 97 (D): CA 54.010 54.010 53.321 0.689 RESID 97 (D): CB 41.580 41.580 41.995 -0.415 RESID 97 (D): H 8.313 8.313 8.451 -0.138 RESID 98 (G): N 108.310 108.310 111.541 -3.231 RESID 98 (G): C 173.140 173.140 173.323 -0.183 RESID 98 (G): CA 45.270 45.270 45.109 0.161 RESID 98 (G): H 7.838 7.838 8.129 -0.291 RESID 99 (N): N 120.050 120.050 120.800 -0.750 RESID 99 (N): HA 5.182 5.182 4.595 0.587 RESID 99 (N): C 174.700 174.700 174.886 -0.186 RESID 99 (N): CA 53.120 53.120 53.333 -0.213 RESID 99 (N): CB 39.360 39.360 38.468 0.892 RESID 99 (N): H 8.685 8.685 8.481 0.204 RESID 100 (R): N 121.100 121.100 126.142 -5.042 RESID 100 (R): HA 4.909 4.909 4.883 0.026 RESID 100 (R): C 176.930 176.930 175.806 1.124 RESID 100 (R): CA 55.810 55.810 56.553 -0.744 RESID 100 (R): CB 31.710 31.710 30.453 1.257 RESID 100 (R): H 8.502 8.502 7.877 0.625 RESID 101 (C): N 121.180 121.180 125.886 -4.706 RESID 101 (C): HA 4.706 4.706 4.603 0.103 RESID 101 (C): CA 55.270 55.270 57.667 -2.397 RESID 101 (C): H 8.607 8.607 8.499 0.108 RESID 102 (S): HA 4.565 4.565 4.442 0.123 RESID 102 (S): C 174.220 174.220 173.838 0.382 RESID 102 (S): CA 57.900 57.900 58.775 -0.875 RESID 102 (S): CB 63.700 63.700 62.965 0.735 RESID 103 (V): N 122.910 122.910 126.750 -3.840 RESID 103 (V): HA 4.222 4.222 4.035 0.187 RESID 103 (V): C 175.070 175.070 175.526 -0.456 RESID 103 (V): CA 62.440 62.440 62.891 -0.451 RESID 103 (V): H 8.332 8.332 8.373 -0.041 RESID 104 (L): N 125.940 125.940 125.265 0.675 RESID 104 (L): HA 4.413 4.413 4.670 -0.257 RESID 104 (L): C 177.220 177.220 175.615 1.605 RESID 104 (L): CA 55.930 55.930 52.918 3.012 RESID 104 (L): CB 42.890 42.890 44.855 -1.965 RESID 104 (L): H 8.831 8.831 8.014 0.817 RESID 105 (E): N 120.540 120.540 120.159 0.381 RESID 105 (E): HA 4.411 4.411 4.225 0.186 RESID 105 (E): C 175.400 175.400 177.656 -2.256 RESID 105 (E): CA 55.890 55.890 56.528 -0.638 RESID 105 (E): CB 30.460 30.460 30.501 -0.041 RESID 105 (E): H 8.070 8.070 8.185 -0.115 RESID 106 (F): N 124.060 124.060 125.956 -1.896 RESID 106 (F): HA 4.061 4.061 4.041 0.020 RESID 106 (F): C 175.880 175.880 177.105 -1.225 RESID 106 (F): CA 62.120 62.120 61.969 0.150 RESID 106 (F): CB 39.670 39.670 39.144 0.526 RESID 106 (F): H 8.666 8.666 9.075 -0.409 RESID 107 (E): N 117.290 117.290 118.387 -1.097 RESID 107 (E): HA 3.886 3.886 4.109 -0.223 RESID 107 (E): C 178.050 178.050 179.332 -1.282 RESID 107 (E): CA 59.360 59.360 60.346 -0.986 RESID 107 (E): CB 29.330 29.330 29.317 0.013 RESID 107 (E): H 8.932 8.932 8.893 0.039 RESID 108 (R): N 117.240 117.240 117.390 -0.150 RESID 108 (R): HA 4.308 4.308 4.390 -0.082 RESID 108 (R): C 177.930 177.930 178.743 -0.813 RESID 108 (R): CA 57.120 57.120 58.876 -1.756 RESID 108 (R): CB 31.110 31.110 30.300 0.810 RESID 108 (R): H 7.533 7.533 8.280 -0.747 RESID 109 (D): N 120.040 120.040 120.776 -0.736 RESID 109 (D): HA 4.600 4.600 4.416 0.184 RESID 109 (D): C 177.980 177.980 178.016 -0.036 RESID 109 (D): CA 56.810 56.810 56.771 0.039 RESID 109 (D): CB 41.500 41.500 40.734 0.766 RESID 109 (D): H 8.295 8.295 7.415 0.880 RESID 110 (I): N 118.710 118.710 120.621 -1.911 RESID 110 (I): HA 3.794 3.794 3.588 0.206 RESID 110 (I): C 176.740 176.740 177.157 -0.417 RESID 110 (I): CA 61.850 61.850 64.598 -2.748 RESID 110 (I): CB 37.030 37.030 38.011 -0.981 RESID 110 (I): H 8.081 8.081 8.364 -0.283 RESID 111 (E): N 121.140 121.140 120.128 1.012 RESID 111 (E): HA 3.962 3.962 3.906 0.056 RESID 111 (E): C 177.400 177.400 178.808 -1.408 RESID 111 (E): CA 59.600 59.600 59.745 -0.145 RESID 111 (E): CB 29.300 29.300 29.215 0.085 RESID 111 (E): H 7.558 7.558 8.473 -0.915 RESID 112 (C): N 117.380 117.380 119.697 -2.317 RESID 112 (C): HA 4.103 4.103 4.226 -0.123 RESID 112 (C): C 176.570 176.570 177.088 -0.518 RESID 112 (C): CA 59.290 59.290 62.713 -3.423 RESID 112 (C): CB 41.910 41.910 26.189 15.721 RESID 112 (C): H 7.739 7.739 7.840 -0.101 RESID 113 (I): N 118.520 118.520 121.175 -2.655 RESID 113 (I): HA 3.833 3.833 3.728 0.105 RESID 113 (I): C 177.220 177.220 178.583 -1.363 RESID 113 (I): CA 63.410 63.410 63.511 -0.101 RESID 113 (I): CB 37.430 37.430 36.641 0.789 RESID 113 (I): H 7.682 7.682 7.829 -0.147 RESID 114 (V): N 120.390 120.390 120.100 0.290 RESID 114 (V): HA 3.468 3.468 3.361 0.107 RESID 114 (V): C 177.970 177.970 177.688 0.282 RESID 114 (V): CA 67.960 67.960 67.259 0.701 RESID 114 (V): CB 31.730 31.730 31.271 0.459 RESID 114 (V): H 7.765 7.765 8.453 -0.688 RESID 115 (K): N 118.840 118.840 120.616 -1.776 RESID 115 (K): HA 4.129 4.129 4.174 -0.045 RESID 115 (K): C 178.870 178.870 178.594 0.276 RESID 115 (K): CA 59.300 59.300 59.645 -0.345 RESID 115 (K): CB 31.910 31.910 32.331 -0.421 RESID 115 (K): H 8.314 8.314 8.470 -0.156 RESID 116 (A): N 121.000 121.000 122.214 -1.214 RESID 116 (A): HA 4.226 4.226 4.063 0.163 RESID 116 (A): C 181.600 181.600 179.721 1.879 RESID 116 (A): CA 55.320 55.320 54.985 0.335 RESID 116 (A): CB 18.650 18.650 18.334 0.316 RESID 116 (A): H 7.427 7.427 7.521 -0.094 RESID 117 (I): N 120.090 120.090 119.362 0.728 RESID 117 (I): HA 3.313 3.313 3.494 -0.181 RESID 117 (I): C 177.630 177.630 177.839 -0.209 RESID 117 (I): CA 66.510 66.510 64.799 1.711 RESID 117 (I): CB 37.860 37.860 37.356 0.504 RESID 117 (I): H 8.121 8.121 7.971 0.150 RESID 118 (E): N 119.300 119.300 119.626 -0.326 RESID 118 (E): HA 3.886 3.886 3.975 -0.089 RESID 118 (E): C 179.850 179.850 179.363 0.487 RESID 118 (E): CA 60.760 60.760 60.035 0.725 RESID 118 (E): CB 29.650 29.650 29.340 0.310 RESID 118 (E): H 8.657 8.657 8.599 0.058 RESID 119 (E): N 119.080 119.080 119.960 -0.880 RESID 119 (E): HA 4.068 4.068 4.075 -0.007 RESID 119 (E): C 178.670 178.670 178.801 -0.131 RESID 119 (E): CA 59.390 59.390 59.403 -0.013 RESID 119 (E): CB 29.720 29.720 29.698 0.022 RESID 119 (E): H 8.596 8.596 8.409 0.188 RESID 120 (C): N 117.950 117.950 119.445 -1.495 RESID 120 (C): HA 4.442 4.442 4.498 -0.056 RESID 120 (C): C 177.280 177.280 177.251 0.029 RESID 120 (C): CA 58.480 58.480 62.475 -3.995 RESID 120 (C): CB 39.420 39.420 25.798 13.622 RESID 120 (C): H 7.686 7.686 8.279 -0.593 RESID 121 (L): N 118.000 118.000 121.180 -3.180 RESID 121 (L): HA 4.021 4.021 4.212 -0.191 RESID 121 (L): C 179.010 179.010 179.618 -0.608 RESID 121 (L): CA 57.670 57.670 57.721 -0.051 RESID 121 (L): CB 41.380 41.380 41.698 -0.318 RESID 121 (L): H 8.194 8.194 8.210 -0.016 RESID 122 (A): N 119.940 119.940 120.281 -0.341 RESID 122 (A): HA 4.226 4.226 4.205 0.021 RESID 122 (A): C 179.040 179.040 178.404 0.636 RESID 122 (A): CA 54.160 54.160 54.390 -0.230 RESID 122 (A): CB 18.880 18.880 19.047 -0.167 RESID 122 (A): H 7.974 7.974 8.278 -0.304 RESID 123 (K): N 117.940 117.940 118.470 -0.530 RESID 123 (K): HA 4.191 4.191 4.322 -0.131 RESID 123 (K): C 177.770 177.770 176.733 1.037 RESID 123 (K): CA 57.710 57.710 55.173 2.537 RESID 123 (K): CB 32.570 32.570 32.762 -0.192 RESID 123 (K): H 7.774 7.774 8.471 -0.697 RESID 124 (G): N 107.510 107.510 109.204 -1.694 RESID 124 (G): C 174.290 174.290 173.341 0.949 RESID 124 (G): CA 46.060 46.060 45.343 0.717 RESID 124 (G): H 8.084 8.084 7.454 0.630 RESID 125 (E): N 120.170 120.170 120.762 -0.592 RESID 125 (E): HA 4.318 4.318 4.248 0.070 RESID 125 (E): C 176.940 176.940 173.864 3.076 RESID 125 (E): CA 56.780 56.780 56.371 0.409 RESID 125 (E): CB 30.760 30.760 31.257 -0.497 RESID 125 (E): H 7.997 7.997 8.046 -0.049 RESID 126 (L): N 122.210 122.210 122.545 -0.335 RESID 126 (L): HA 4.310 4.310 4.636 -0.326 RESID 126 (L): C 177.320 177.320 174.325 2.995 RESID 126 (L): CA 55.940 55.940 52.867 3.074 RESID 126 (L): CB 42.540 42.540 46.753 -4.213 RESID 126 (L): H 8.218 8.218 8.045 0.173 RESID 127 (N): N 119.250 119.250 115.672 3.578 RESID 127 (N): HA 4.694 4.694 4.887 -0.193 RESID 127 (N): C 175.720 175.720 175.219 0.501 RESID 127 (N): CA 53.930 53.930 51.714 2.216 RESID 127 (N): CB 38.970 38.970 40.406 -1.435 RESID 127 (N): H 8.445 8.445 8.322 0.123 RESID 128 (S): N 116.060 116.060 113.503 2.557 RESID 128 (S): HA 4.373 4.373 4.186 0.187 RESID 128 (S): C 174.830 174.830 173.376 1.454 RESID 128 (S): CA 59.120 59.120 60.068 -0.948 RESID 128 (S): CB 63.830 63.830 62.292 1.538 RESID 128 (S): H 8.182 8.182 8.890 -0.708 RESID 129 (K): N 122.520 122.520 120.557 1.963 RESID 129 (K): HA 4.358 4.358 4.449 -0.091 RESID 129 (K): C 176.750 176.750 175.396 1.354 RESID 129 (K): CA 56.710 56.710 54.459 2.251 RESID 129 (K): CB 32.760 32.760 33.575 -0.815 RESID 129 (K): H 8.154 8.154 8.633 -0.479 RESID 130 (L): N 122.340 122.340 126.861 -4.521 RESID 130 (L): HA 4.328 4.328 4.466 -0.138 RESID 130 (L): C 177.430 177.430 176.557 0.873 RESID 130 (L): CA 57.430 57.430 54.889 2.541 RESID 130 (L): CB 42.380 42.380 43.384 -1.004 RESID 130 (L): H 8.070 8.070 8.398 -0.328 RESID 131 (E): N 121.450 121.450 123.050 -1.600 RESID 131 (E): HA 4.295 4.295 4.170 0.125 RESID 131 (E): C 176.920 176.920 175.671 1.249 RESID 131 (E): CA 56.690 56.690 56.672 0.018 RESID 131 (E): CB 30.380 30.380 30.329 0.051 RESID 131 (E): H 8.250 8.250 8.618 -0.368 RESID 132 (G): N 109.900 109.900 109.477 0.423 RESID 132 (G): C 173.770 173.770 174.058 -0.288 RESID 132 (G): CA 45.290 45.290 45.330 -0.040 RESID 132 (G): H 8.334 8.334 8.643 -0.309 RESID 133 (K): N 121.920 121.920 121.983 -0.063 RESID 133 (K): HA 4.664 4.664 4.910 -0.246 RESID 133 (K): CA 54.150 54.150 53.120 1.030 RESID 133 (K): CB 32.710 32.710 34.160 -1.450 RESID 133 (K): H 8.037 8.037 7.933 0.104 RESID 134 (P): HA 4.451 4.451 4.467 -0.016 RESID 134 (P): C 176.670 176.670 175.887 0.783 RESID 134 (P): CA 62.940 62.940 62.846 0.094 RESID 134 (P): CB 31.890 31.890 32.126 -0.236 RESID 135 (I): N 122.710 122.710 125.681 -2.971 RESID 135 (I): HA 4.428 4.428 4.492 -0.064 RESID 135 (I): CA 58.770 58.770 56.964 1.806 RESID 135 (I): CB 38.640 38.640 39.733 -1.093 RESID 135 (I): H 8.227 8.227 7.969 0.258 RESID 136 (P): HA 4.372 4.372 4.490 -0.118 RESID 136 (P): C 176.330 176.330 175.679 0.651 RESID 136 (P): CA 63.250 63.250 62.383 0.868 RESID 136 (P): CB 32.010 32.010 32.653 -0.643 RESID 137 (N): HA 4.941 4.941 4.833 0.108 RESID 137 (N): CA 51.270 51.270 50.280 0.990 RESID 137 (N): CB 38.670 38.670 39.358 -0.688 RESID 137 (N): H 8.383 8.383 8.315 0.068 RESID 138 (P): HA 4.404 4.404 4.640 -0.236 RESID 138 (P): C 177.210 177.210 175.565 1.645 RESID 138 (P): CA 63.310 63.310 62.820 0.490 RESID 138 (P): CB 32.100 32.100 30.323 1.777 RESID 139 (L): N 119.860 119.860 121.562 -1.702 RESID 139 (L): HA 4.301 4.301 4.621 -0.320 RESID 139 (L): C 177.640 177.640 175.403 2.237 RESID 139 (L): CA 55.610 55.610 53.804 1.806 RESID 139 (L): CB 41.540 41.540 43.822 -2.281 RESID 139 (L): H 8.096 8.096 7.669 0.427 RESID 140 (L): N 121.040 121.040 121.926 -0.886 RESID 140 (L): HA 4.315 4.315 4.681 -0.366 RESID 140 (L): C 177.840 177.840 176.759 1.081 RESID 140 (L): CA 55.370 55.370 54.241 1.129 RESID 140 (L): CB 42.390 42.390 41.056 1.334 RESID 140 (L): H 7.749 7.749 8.380 -0.631 RESID 141 (G): N 108.960 108.960 112.065 -3.105 RESID 141 (G): C 174.380 174.380 173.763 0.617 RESID 141 (G): CA 45.650 45.650 45.005 0.645 RESID 141 (G): H 8.231 8.231 8.464 -0.233 RESID 142 (L): N 121.470 121.470 124.200 -2.730 RESID 142 (L): HA 4.336 4.336 4.649 -0.313 RESID 142 (L): C 177.390 177.390 175.426 1.964 RESID 142 (L): CA 55.630 55.630 54.259 1.371 RESID 142 (L): CB 42.600 42.600 43.303 -0.703 RESID 142 (L): H 8.004 8.004 8.187 -0.183 RESID 143 (D): N 120.770 120.770 125.814 -5.044 RESID 143 (D): HA 4.673 4.673 4.786 -0.113 RESID 143 (D): C 176.870 176.870 174.619 2.251 RESID 143 (D): CA 54.400 54.400 53.756 0.644 RESID 143 (D): CB 41.170 41.170 43.638 -2.468 RESID 143 (D): H 8.380 8.380 8.464 -0.084 RESID 144 (S): N 116.820 116.820 118.690 -1.870 RESID 144 (S): HA 4.413 4.413 4.609 -0.196 RESID 144 (S): C 175.300 175.300 173.331 1.969 RESID 144 (S): CA 59.190 59.190 57.726 1.464 RESID 144 (S): CB 63.770 63.770 63.052 0.718 RESID 144 (S): H 8.298 8.298 8.524 -0.226 RESID 145 (T): N 114.870 114.870 113.836 1.034 RESID 145 (T): HA 4.419 4.419 4.379 0.040 RESID 145 (T): C 175.070 175.070 174.509 0.561 RESID 145 (T): CA 62.880 62.880 61.069 1.812 RESID 145 (T): CB 69.710 69.710 69.680 0.030 RESID 145 (T): H 8.208 8.208 7.696 0.512 RESID 146 (R): N 122.450 122.450 127.936 -5.486 RESID 146 (R): HA 4.382 4.382 4.088 0.294 RESID 146 (R): C 176.570 176.570 176.178 0.392 RESID 146 (R): CA 56.350 56.350 56.857 -0.507 RESID 146 (R): CB 30.620 30.620 30.101 0.519 RESID 146 (R): H 8.122 8.122 8.665 -0.543 RESID 147 (T): N 113.830 113.830 123.476 -9.646 RESID 147 (T): HA 4.400 4.400 4.209 0.191 RESID 147 (T): C 175.200 175.200 174.641 0.559 RESID 147 (T): CA 62.110 62.110 63.292 -1.182 RESID 147 (T): CB 69.950 69.950 69.276 0.674 RESID 147 (T): H 8.039 8.039 8.787 -0.748 N HA C CA CB H RESID 3 (Y): -4.314 0.192 0.453 0.367 1.237 -0.586 RESID 4 (D): -1.305 0.504 1.103 0.221 0.596 -0.047 RESID 5 (V): -4.801 0.088 -0.131 0.849 -0.563 0.334 RESID 6 (V): -0.772 -0.140 0.027 0.940 1.604 0.299 RESID 7 (I): -1.747 0.215 1.730 1.535 -0.921 0.146 RESID 8 (I): -3.134 0.090 ----- 1.348 2.397 0.420 RESID 9 (P): ----- 0.500 -1.270 -0.869 -0.330 ----- RESID 10 (E): -1.745 0.021 -0.364 0.701 0.476 0.007 RESID 11 (S): -2.359 0.223 -0.364 -1.525 1.026 -0.022 RESID 12 (F): -2.125 0.154 0.882 2.319 1.856 0.103 RESID 13 (H): -4.246 -0.249 0.038 0.067 -2.324 -0.006 RESID 14 (R): -2.024 -0.205 0.186 0.759 -0.217 -0.541 RESID 15 (F): -5.521 0.233 -0.403 0.361 0.890 -0.298 RESID 16 (D): -5.382 -0.244 0.801 0.120 -1.147 -0.037 RESID 17 (K): 0.530 -0.191 -0.240 -0.510 -1.341 -0.513 RESID 18 (H): 1.833 -0.085 1.475 -0.821 -3.124 0.230 RESID 19 (N): 1.100 -0.116 0.819 0.779 -2.052 0.423 RESID 20 (M): 1.085 0.478 3.240 -0.499 2.796 0.207 RESID 21 (E): 3.367 -0.075 2.383 2.411 -1.302 0.826 RESID 22 (H): -3.089 0.003 1.599 -0.200 -1.843 0.543 RESID 23 (I): -2.921 -0.076 2.072 2.140 -3.225 -0.150 RESID 24 (C): -0.037 0.085 ----- -2.743 15.062 0.352 RESID 25 (P): ----- 0.272 ----- ----- ----- ----- RESID 26 (P): ----- 0.350 -0.439 -0.788 0.329 ----- RESID 27 (M): -3.837 0.284 -0.140 -1.991 -1.040 -0.032 RESID 28 (V): -0.353 0.263 1.262 -1.137 1.272 -0.080 RESID 29 (I): 1.793 -0.098 1.689 0.740 -1.848 0.159 RESID 30 (G): 0.446 ----- 1.701 2.874 ----- 0.228 RESID 31 (D): 1.749 -0.229 0.477 0.352 -0.800 0.900 RESID 32 (R): -3.195 0.226 2.399 -1.046 0.085 1.688 RESID 33 (S): -0.502 0.125 -1.205 0.490 0.072 -0.060 RESID 34 (Y): -0.845 -0.039 -0.810 0.414 -0.120 0.209 RESID 35 (D): -3.349 -0.138 0.979 -0.105 -0.444 -0.019 RESID 36 (I): 0.312 -0.065 0.024 -2.218 -0.934 -0.445 RESID 37 (A): 0.332 -0.180 0.336 0.379 -0.338 0.466 RESID 38 (M): -2.868 0.252 0.278 -1.372 -1.550 0.450 RESID 39 (E): 0.009 0.041 1.299 0.354 -0.584 -0.903 RESID 40 (I): 1.168 -0.425 0.437 0.428 -1.319 0.065 RESID 41 (V): 0.028 -0.234 0.749 1.218 0.457 0.315 RESID 42 (N): 1.526 -0.059 0.155 0.004 -0.577 -0.313 RESID 43 (G): 2.475 ----- -0.032 0.419 ----- 0.394 RESID 44 (V): 0.773 -0.084 -0.627 0.209 -0.076 0.903 RESID 45 (D): -0.607 0.022 -1.731 0.353 1.972 -0.661 RESID 46 (R): -3.924 -0.157 0.771 0.401 -0.131 -0.209 RESID 47 (V): -0.841 0.174 0.853 -0.274 -0.099 0.600 RESID 48 (I): 1.079 -0.046 0.183 0.833 -0.937 0.328 RESID 49 (K): -1.415 -0.185 0.047 1.373 0.739 -0.613 RESID 50 (A): -3.257 -0.011 1.663 0.137 -0.020 0.029 RESID 51 (S): -1.464 -0.130 -0.966 0.019 -0.288 -0.264 RESID 52 (F): -2.012 -0.074 -0.492 -0.542 -0.002 -0.266 RESID 53 (N): -2.372 -0.020 1.660 1.774 -2.409 -0.753 RESID 54 (A): -2.859 -0.186 0.310 0.949 1.850 -0.197 RESID 55 (S): -2.963 -0.070 -0.537 0.336 0.907 -0.097 RESID 56 (V): -5.372 0.502 -1.900 -0.815 1.926 -0.119 RESID 57 (E): -4.119 -0.142 -0.580 0.067 1.401 -0.881 RESID 58 (E): -1.153 -0.039 -0.285 -0.056 -0.170 -0.159 RESID 59 (L): 0.738 0.025 -0.488 0.534 0.069 -0.848 RESID 60 (E): 0.126 -0.100 0.886 1.834 -0.316 -0.183 RESID 61 (G): 8.298 ----- 1.259 0.137 ----- 0.293 RESID 62 (E): 2.363 0.079 1.036 -0.694 0.579 1.215 RESID 63 (D): -3.052 0.050 2.618 0.763 0.962 -0.415 RESID 64 (C): -7.631 -0.173 -0.069 -0.071 12.818 -0.184 RESID 65 (D): -3.228 0.257 0.012 -0.088 0.201 -0.219 RESID 66 (V): -0.749 0.218 0.237 -0.639 -0.266 0.450 RESID 67 (L): 0.526 -0.060 0.570 0.799 0.165 0.104 RESID 68 (Y): -1.281 0.487 0.366 -0.904 -2.652 -0.302 RESID 69 (R): -0.272 -0.450 -1.901 0.483 2.775 0.138 RESID 70 (K): -4.659 -0.129 0.891 -0.717 1.485 -0.444 RESID 71 (Y): 1.621 -0.036 -0.305 0.162 -0.074 0.275 RESID 72 (T): -1.855 0.092 0.226 0.200 0.084 -0.496 RESID 73 (L): -3.685 -0.292 0.203 0.400 1.459 -0.237 RESID 74 (E): -3.078 -0.269 0.616 0.963 -1.092 -0.949 RESID 75 (K): -0.447 -0.525 -0.473 2.188 1.731 -0.576 RESID 76 (E): 3.085 -0.094 -0.020 -0.007 0.560 -0.408 RESID 77 (G): -0.917 ----- 0.026 0.630 ----- 0.405 RESID 78 (K): -2.776 0.194 -0.187 -0.368 0.656 0.018 RESID 79 (K): -1.350 -0.037 1.097 0.988 -1.726 0.122 RESID 80 (G): 0.449 ----- -0.628 0.739 ----- 0.083 RESID 81 (I): 1.189 0.185 1.781 -0.059 -0.121 -0.131 RESID 82 (V): -6.562 0.107 -0.289 0.593 2.636 -0.221 RESID 83 (H): 1.867 0.223 0.691 0.580 2.005 -0.204 RESID 84 (V): -1.247 0.551 0.128 0.560 1.552 0.643 RESID 85 (K): -1.112 -0.027 -0.417 0.568 0.739 0.284 RESID 86 (L): -0.537 0.378 -0.735 0.312 2.033 -0.732 RESID 87 (R): 3.254 0.820 1.442 0.225 0.958 0.358 RESID 88 (K): -5.210 0.426 -0.416 0.231 1.465 0.323 RESID 89 (I): -9.550 0.285 2.380 0.005 -1.792 -0.564 RESID 90 (T): -7.723 0.153 ----- -1.225 1.109 -0.108 RESID 91 (E): ----- -0.101 0.302 0.341 -0.276 ----- RESID 92 (N): -0.753 -0.060 -0.242 0.241 0.362 -0.250 RESID 93 (C): 0.118 0.158 ----- -3.505 12.542 -0.217 RESID 94 (P): ----- 0.054 ----- ----- ----- ----- RESID 95 (P): ----- 0.122 1.703 0.210 -0.406 ----- RESID 96 (V): 3.468 -0.254 0.023 0.847 0.023 0.973 RESID 97 (D): 2.321 -0.067 0.283 0.689 -0.415 -0.138 RESID 98 (G): -3.231 ----- -0.183 0.161 ----- -0.291 RESID 99 (N): -0.750 0.587 -0.186 -0.213 0.892 0.204 RESID 100 (R): -5.042 0.026 1.124 -0.744 1.257 0.625 RESID 101 (C): -4.706 0.103 ----- -2.397 ----- 0.108 RESID 102 (S): ----- 0.123 0.382 -0.875 0.735 ----- RESID 103 (V): -3.840 0.187 -0.456 -0.451 ----- -0.041 RESID 104 (L): 0.675 -0.257 1.605 3.012 -1.965 0.817 RESID 105 (E): 0.381 0.186 -2.256 -0.638 -0.041 -0.115 RESID 106 (F): -1.896 0.020 -1.225 0.150 0.526 -0.409 RESID 107 (E): -1.097 -0.223 -1.282 -0.986 0.013 0.039 RESID 108 (R): -0.150 -0.082 -0.813 -1.756 0.810 -0.747 RESID 109 (D): -0.736 0.184 -0.036 0.039 0.766 0.880 RESID 110 (I): -1.911 0.206 -0.417 -2.748 -0.981 -0.283 RESID 111 (E): 1.012 0.056 -1.408 -0.145 0.085 -0.915 RESID 112 (C): -2.317 -0.123 -0.518 -3.423 15.721 -0.101 RESID 113 (I): -2.655 0.105 -1.363 -0.101 0.789 -0.147 RESID 114 (V): 0.290 0.107 0.282 0.701 0.459 -0.688 RESID 115 (K): -1.776 -0.045 0.276 -0.345 -0.421 -0.156 RESID 116 (A): -1.214 0.163 1.879 0.335 0.316 -0.094 RESID 117 (I): 0.728 -0.181 -0.209 1.711 0.504 0.150 RESID 118 (E): -0.326 -0.089 0.487 0.725 0.310 0.058 RESID 119 (E): -0.880 -0.007 -0.131 -0.013 0.022 0.188 RESID 120 (C): -1.495 -0.056 0.029 -3.995 13.622 -0.593 RESID 121 (L): -3.180 -0.191 -0.608 -0.051 -0.318 -0.016 RESID 122 (A): -0.341 0.021 0.636 -0.230 -0.167 -0.304 RESID 123 (K): -0.530 -0.131 1.037 2.537 -0.192 -0.697 RESID 124 (G): -1.694 ----- 0.949 0.717 ----- 0.630 RESID 125 (E): -0.592 0.070 3.076 0.409 -0.497 -0.049 RESID 126 (L): -0.335 -0.326 2.995 3.074 -4.213 0.173 RESID 127 (N): 3.578 -0.193 0.501 2.216 -1.435 0.123 RESID 128 (S): 2.557 0.187 1.454 -0.948 1.538 -0.708 RESID 129 (K): 1.963 -0.091 1.354 2.251 -0.815 -0.479 RESID 130 (L): -4.521 -0.138 0.873 2.541 -1.004 -0.328 RESID 131 (E): -1.600 0.125 1.249 0.018 0.051 -0.368 RESID 132 (G): 0.423 ----- -0.288 -0.040 ----- -0.309 RESID 133 (K): -0.063 -0.246 ----- 1.030 -1.450 0.104 RESID 134 (P): ----- -0.016 0.783 0.094 -0.236 ----- RESID 135 (I): -2.971 -0.064 ----- 1.806 -1.093 0.258 RESID 136 (P): ----- -0.118 0.651 0.868 -0.643 ----- RESID 137 (N): ----- 0.108 ----- 0.990 -0.688 0.068 RESID 138 (P): ----- -0.236 1.645 0.490 1.777 ----- RESID 139 (L): -1.702 -0.320 2.237 1.806 -2.281 0.427 RESID 140 (L): -0.886 -0.366 1.081 1.129 1.334 -0.631 RESID 141 (G): -3.105 ----- 0.617 0.645 ----- -0.233 RESID 142 (L): -2.730 -0.313 1.964 1.371 -0.703 -0.183 RESID 143 (D): -5.044 -0.113 2.251 0.644 -2.468 -0.084 RESID 144 (S): -1.870 -0.196 1.969 1.464 0.718 -0.226 RESID 145 (T): 1.034 0.040 0.561 1.812 0.030 0.512 RESID 146 (R): -5.486 0.294 0.392 -0.507 0.519 -0.543 RESID 147 (T): -9.646 0.191 0.559 -1.182 0.674 -0.748 DATA CS_STAT_INFO N RMS: 2.969 ppm Count: 135 Average Difference: 1.316 +/- 2.672 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 155 Average Difference: -0.006 +/- 0.240 ppm DATA CS_STAT_INFO C RMS: 1.145 ppm Count: 136 Average Difference: -0.412 +/- 1.073 ppm DATA CS_STAT_INFO CA RMS: 1.227 ppm Count: 144 Average Difference: -0.218 +/- 1.212 ppm DATA CS_STAT_INFO CB RMS: 2.992 ppm Count: 133 Average Difference: -0.511 +/- 2.959 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 136 Average Difference: 0.036 +/- 0.458 ppm