For BMRB entry 17633: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.245 4.245 4.573 -0.328 RESID 2 (S): CA 58.820 58.820 58.973 -0.153 RESID 2 (S): CB 64.100 64.100 63.853 0.247 RESID 3 (G): N 110.620 110.620 109.169 1.451 RESID 3 (G): C 174.320 174.320 172.830 1.490 RESID 3 (G): CA 45.560 45.560 44.625 0.935 RESID 3 (G): H 8.380 8.380 7.679 0.701 RESID 4 (I): N 119.570 119.570 122.330 -2.760 RESID 4 (I): HA 4.129 4.129 4.131 -0.002 RESID 4 (I): C 176.560 176.560 175.279 1.281 RESID 4 (I): CA 61.650 61.650 61.780 -0.130 RESID 4 (I): CB 38.820 38.820 38.312 0.508 RESID 4 (I): H 7.943 7.943 8.231 -0.288 RESID 5 (E): N 124.160 124.160 127.312 -3.152 RESID 5 (E): HA 4.244 4.244 4.606 -0.362 RESID 5 (E): C 177.130 177.130 175.709 1.421 RESID 5 (E): CA 57.330 57.330 56.110 1.220 RESID 5 (E): CB 33.380 33.380 31.252 2.128 RESID 5 (E): H 8.528 8.528 8.583 -0.055 RESID 6 (G): N 109.710 109.710 114.430 -4.720 RESID 6 (G): C 173.890 173.890 173.956 -0.066 RESID 6 (G): CA 45.600 45.600 45.267 0.333 RESID 6 (G): H 8.327 8.327 8.641 -0.314 RESID 7 (C): N 120.930 120.930 121.120 -0.190 RESID 7 (C): H 8.611 8.611 8.036 0.575 RESID 8 (T): N 115.240 115.240 122.796 -7.556 RESID 8 (T): HA 4.344 4.344 4.494 -0.150 RESID 8 (T): H 8.341 8.341 8.380 -0.039 RESID 9 (E): N 122.780 122.780 125.165 -2.385 RESID 9 (E): H 8.446 8.446 8.431 0.015 RESID 10 (D): N 120.950 120.950 120.968 -0.018 RESID 10 (D): HA 4.544 4.544 4.675 -0.131 RESID 10 (D): H 8.168 8.168 8.430 -0.262 RESID 11 (E): N 121.130 121.130 121.330 -0.200 RESID 11 (E): HA 4.209 4.209 4.301 -0.092 RESID 11 (E): H 8.225 8.225 8.663 -0.438 RESID 12 (K): N 121.960 121.960 120.176 1.784 RESID 12 (K): HA 4.282 4.282 4.515 -0.233 RESID 12 (K): C 176.830 176.830 175.463 1.367 RESID 12 (K): H 8.236 8.236 8.538 -0.302 RESID 13 (R): N 122.180 122.180 122.864 -0.684 RESID 13 (R): HA 4.323 4.323 4.460 -0.137 RESID 13 (R): C 176.190 176.190 175.569 0.621 RESID 13 (R): CA 56.560 56.560 55.814 0.746 RESID 13 (R): CB 31.320 31.320 30.435 0.885 RESID 13 (R): H 8.206 8.206 8.564 -0.358 RESID 14 (D): N 121.150 121.150 125.266 -4.116 RESID 14 (D): HA 4.620 4.620 4.498 0.122 RESID 14 (D): C 176.260 176.260 175.695 0.565 RESID 14 (D): CA 54.670 54.670 55.236 -0.566 RESID 14 (D): CB 41.380 41.380 41.190 0.190 RESID 14 (D): H 8.316 8.316 8.892 -0.576 RESID 15 (S): N 115.650 115.650 117.035 -1.385 RESID 15 (S): HA 4.432 4.432 4.505 -0.073 RESID 15 (S): C 174.600 174.600 173.850 0.750 RESID 15 (S): CA 58.780 58.780 58.596 0.184 RESID 15 (S): CB 64.020 64.020 63.045 0.975 RESID 15 (S): H 8.138 8.138 8.276 -0.138 RESID 16 (V): N 121.790 121.790 127.668 -5.878 RESID 16 (V): HA 4.093 4.093 4.094 -0.001 RESID 16 (V): C 176.210 176.210 174.965 1.245 RESID 16 (V): CA 62.720 62.720 61.765 0.955 RESID 16 (V): H 8.058 8.058 8.182 -0.124 RESID 17 (V): N 123.660 123.660 129.443 -5.783 RESID 17 (V): HA 4.065 4.065 3.915 0.150 RESID 17 (V): C 176.130 176.130 175.713 0.417 RESID 17 (V): CA 62.590 62.590 62.814 -0.224 RESID 17 (V): CB 32.900 32.900 31.495 1.405 RESID 17 (V): H 8.090 8.090 8.516 -0.426 RESID 18 (E): N 125.070 125.070 128.356 -3.286 RESID 18 (E): HA 4.245 4.245 4.447 -0.202 RESID 18 (E): C 176.960 176.960 176.965 -0.005 RESID 18 (E): CA 56.940 56.940 55.747 1.193 RESID 18 (E): CB 30.450 30.450 30.973 -0.522 RESID 18 (E): H 8.397 8.397 8.196 0.201 RESID 19 (G): N 110.370 110.370 108.537 1.833 RESID 19 (G): C 174.020 174.020 174.025 -0.005 RESID 19 (G): CA 45.520 45.520 44.949 0.571 RESID 19 (G): H 8.353 8.353 8.543 -0.190 RESID 20 (A): N 123.490 123.490 128.264 -4.774 RESID 20 (A): HA 4.294 4.294 4.394 -0.100 RESID 20 (A): C 177.730 177.730 177.226 0.504 RESID 20 (A): CA 52.880 52.880 51.660 1.220 RESID 20 (A): CB 19.710 19.710 19.472 0.238 RESID 20 (A): H 8.046 8.046 8.116 -0.070 RESID 21 (T): N 112.200 112.200 118.185 -5.985 RESID 21 (T): HA 4.266 4.266 4.245 0.021 RESID 21 (T): C 174.470 174.470 174.643 -0.173 RESID 21 (T): CA 61.900 61.900 61.675 0.225 RESID 21 (T): CB 69.940 69.940 69.239 0.701 RESID 21 (T): H 7.939 7.939 8.364 -0.425 RESID 22 (S): N 117.710 117.710 123.548 -5.838 RESID 22 (S): HA 4.461 4.461 4.468 -0.007 RESID 22 (S): C 174.740 174.740 174.141 0.599 RESID 22 (S): CA 58.310 58.310 58.258 0.052 RESID 22 (S): CB 64.330 64.330 62.864 1.466 RESID 22 (S): H 8.122 8.122 8.724 -0.602 RESID 23 (V): N 120.800 120.800 126.519 -5.719 RESID 23 (V): HA 4.072 4.072 4.022 0.050 RESID 23 (V): C 175.890 175.890 175.931 -0.041 RESID 23 (V): CA 62.890 62.890 62.880 0.010 RESID 23 (V): CB 32.820 32.820 31.766 1.054 RESID 23 (V): H 8.099 8.099 8.447 -0.348 RESID 24 (E): N 123.090 123.090 125.094 -2.004 RESID 24 (E): HA 4.201 4.201 3.991 0.210 RESID 24 (E): C 175.940 175.940 174.796 1.144 RESID 24 (E): CA 56.560 56.560 56.041 0.519 RESID 24 (E): CB 30.530 30.530 30.070 0.460 RESID 24 (E): H 8.294 8.294 8.673 -0.379 RESID 25 (A): N 124.300 124.300 128.135 -3.835 RESID 25 (A): HA 4.303 4.303 4.314 -0.011 RESID 25 (A): C 177.580 177.580 177.307 0.273 RESID 25 (A): CA 52.320 52.320 51.955 0.365 RESID 25 (A): CB 19.870 19.870 19.697 0.173 RESID 25 (A): H 7.887 7.887 8.262 -0.375 RESID 26 (S): N 118.630 118.630 113.180 5.450 RESID 26 (S): HA 4.403 4.403 4.433 -0.030 RESID 26 (S): C 174.930 174.930 175.867 -0.937 RESID 26 (S): CA 57.540 57.540 57.190 0.351 RESID 26 (S): CB 65.360 65.360 63.927 1.433 RESID 26 (S): H 8.614 8.614 8.530 0.084 RESID 27 (L): N 123.760 123.760 122.126 1.634 RESID 27 (L): HA 4.193 4.193 4.140 0.053 RESID 27 (L): C 177.730 177.730 178.755 -1.025 RESID 27 (L): CA 58.480 58.480 56.695 1.785 RESID 27 (L): CB 39.990 39.990 40.382 -0.392 RESID 27 (L): H 9.040 9.040 8.345 0.695 RESID 28 (K): N 117.640 117.640 120.274 -2.634 RESID 28 (K): HA 3.290 3.290 3.395 -0.105 RESID 28 (K): C 178.000 178.000 178.500 -0.500 RESID 28 (K): CA 60.920 60.920 59.121 1.799 RESID 28 (K): CB 32.300 32.300 31.643 0.657 RESID 28 (K): H 7.465 7.465 7.264 0.201 RESID 29 (E): N 118.120 118.120 117.275 0.845 RESID 29 (E): HA 4.013 4.013 4.131 -0.118 RESID 29 (E): C 180.120 180.120 178.919 1.201 RESID 29 (E): CA 59.510 59.510 59.637 -0.127 RESID 29 (E): H 7.496 7.496 8.555 -1.059 RESID 30 (Q): N 120.700 120.700 119.989 0.711 RESID 30 (Q): HA 4.016 4.016 4.134 -0.118 RESID 30 (Q): C 178.150 178.150 178.718 -0.568 RESID 30 (Q): CA 60.060 60.060 58.814 1.246 RESID 30 (Q): CB 29.270 29.270 28.465 0.805 RESID 30 (Q): H 8.619 8.619 7.829 0.790 RESID 31 (I): N 118.240 118.240 114.670 3.570 RESID 31 (I): HA 3.789 3.789 4.068 -0.279 RESID 31 (I): C 177.900 177.900 177.697 0.203 RESID 31 (I): CA 65.240 65.240 64.042 1.198 RESID 31 (I): CB 30.610 30.610 37.884 -7.274 RESID 31 (I): H 8.556 8.556 8.275 0.281 RESID 32 (D): N 119.490 119.490 121.949 -2.459 RESID 32 (D): HA 4.289 4.289 4.600 -0.311 RESID 32 (D): C 178.490 178.490 178.059 0.431 RESID 32 (D): CA 58.140 58.140 57.988 0.152 RESID 32 (D): CB 41.270 41.270 41.441 -0.171 RESID 32 (D): H 8.392 8.392 7.866 0.526 RESID 33 (W): N 121.060 121.060 123.004 -1.944 RESID 33 (W): HA 4.116 4.116 4.383 -0.267 RESID 33 (W): C 179.730 179.730 178.049 1.681 RESID 33 (W): CA 63.100 63.100 61.424 1.676 RESID 33 (W): H 8.323 8.323 8.207 0.116 RESID 34 (L): N 120.790 120.790 121.243 -0.453 RESID 34 (L): HA 3.808 3.808 3.995 -0.187 RESID 34 (L): C 179.240 179.240 178.727 0.513 RESID 34 (L): CA 58.910 58.910 58.359 0.551 RESID 34 (L): H 9.039 9.039 8.061 0.978 RESID 35 (A): N 119.500 119.500 121.035 -1.535 RESID 35 (A): HA 4.336 4.336 4.337 -0.001 RESID 35 (A): C 180.670 180.670 179.881 0.789 RESID 35 (A): CA 55.740 55.740 55.240 0.500 RESID 35 (A): CB 18.760 18.760 18.520 0.240 RESID 35 (A): H 8.745 8.745 7.931 0.814 RESID 36 (E): N 117.270 117.270 118.898 -1.628 RESID 36 (E): HA 4.302 4.302 4.037 0.265 RESID 36 (E): C 177.540 177.540 178.940 -1.400 RESID 36 (E): CA 58.870 58.870 58.678 0.192 RESID 36 (E): CB 29.660 29.660 29.289 0.371 RESID 36 (E): H 7.833 7.833 8.319 -0.486 RESID 37 (R): N 117.340 117.340 119.452 -2.112 RESID 37 (R): HA 4.355 4.355 3.900 0.455 RESID 37 (R): C 177.190 177.190 178.595 -1.405 RESID 37 (R): CA 57.370 57.370 57.480 -0.110 RESID 37 (R): CB 29.980 29.980 29.732 0.248 RESID 37 (R): H 7.439 7.439 7.972 -0.533 RESID 38 (Y): N 115.590 115.590 120.297 -4.707 RESID 38 (Y): HA 4.557 4.557 4.310 0.247 RESID 38 (Y): C 174.530 174.530 176.620 -2.090 RESID 38 (Y): CA 58.870 58.870 60.508 -1.638 RESID 38 (Y): CB 39.850 39.850 38.579 1.271 RESID 38 (Y): H 7.387 7.387 7.900 -0.513 RESID 39 (S): N 111.080 111.080 115.283 -4.203 RESID 39 (S): HA 4.688 4.688 4.618 0.070 RESID 39 (S): C 173.630 173.630 173.024 0.606 RESID 39 (S): CA 56.980 56.980 58.529 -1.549 RESID 39 (S): CB 64.180 64.180 62.651 1.529 RESID 39 (S): H 7.866 7.866 7.796 0.070 RESID 40 (A): N 124.560 124.560 123.985 0.575 RESID 40 (A): HA 4.068 4.068 4.466 -0.398 RESID 40 (A): C 175.320 175.320 174.885 0.435 RESID 40 (A): CA 52.830 52.830 50.629 2.201 RESID 40 (A): CB 19.710 19.710 20.682 -0.972 RESID 40 (A): H 6.600 6.600 7.038 -0.438 RESID 41 (D): N 117.360 117.360 122.167 -4.807 RESID 41 (D): HA 4.343 4.343 4.557 -0.214 RESID 41 (D): C 177.450 177.450 176.515 0.935 RESID 41 (D): CA 52.700 52.700 54.181 -1.481 RESID 41 (D): CB 40.330 40.330 41.720 -1.390 RESID 41 (D): H 7.983 7.983 8.486 -0.503 RESID 42 (L): N 126.760 126.760 121.212 5.548 RESID 42 (L): HA 4.357 4.357 4.982 -0.625 RESID 42 (L): C 178.110 178.110 177.284 0.826 RESID 42 (L): CA 54.290 54.290 53.849 0.441 RESID 42 (L): CB 41.120 41.120 42.155 -1.035 RESID 42 (L): H 8.930 8.930 8.256 0.674 RESID 43 (T): N 116.560 116.560 117.163 -0.603 RESID 43 (T): HA 3.787 3.787 4.123 -0.336 RESID 43 (T): C 175.430 175.430 175.411 0.019 RESID 43 (T): CA 66.570 66.570 65.877 0.693 RESID 43 (T): CB 69.230 69.230 68.683 0.547 RESID 43 (T): H 8.338 8.338 7.872 0.466 RESID 44 (N): N 117.490 117.490 118.019 -0.529 RESID 44 (N): HA 4.736 4.736 4.619 0.117 RESID 44 (N): C 174.620 174.620 174.975 -0.355 RESID 44 (N): CA 53.480 53.480 54.209 -0.730 RESID 44 (N): CB 38.590 38.590 38.769 -0.179 RESID 44 (N): H 8.511 8.511 8.604 -0.093 RESID 45 (K): N 119.040 119.040 119.933 -0.893 RESID 45 (K): HA 4.433 4.433 4.459 -0.026 RESID 45 (K): C 175.320 175.320 175.057 0.263 RESID 45 (K): CA 54.720 54.720 55.521 -0.801 RESID 45 (K): CB 33.850 33.850 33.504 0.346 RESID 45 (K): H 7.494 7.494 7.647 -0.153 RESID 46 (D): N 122.020 122.020 125.393 -3.373 RESID 46 (D): HA 4.688 4.688 4.602 0.086 RESID 46 (D): C 177.200 177.200 176.341 0.859 RESID 46 (D): CA 53.050 53.050 53.871 -0.821 RESID 46 (D): CB 40.250 40.250 41.590 -1.340 RESID 46 (D): H 8.480 8.480 8.811 -0.331 RESID 47 (T): N 116.770 116.770 118.329 -1.559 RESID 47 (T): HA 2.443 2.443 4.463 -2.020 RESID 47 (T): CA 61.430 61.430 60.786 0.644 RESID 47 (T): CB 68.990 68.990 67.534 1.456 RESID 47 (T): H 8.032 8.032 8.146 -0.114 RESID 48 (S): N 119.890 119.890 122.521 -2.631 RESID 48 (S): HA 4.071 4.071 4.441 -0.370 RESID 48 (S): CA 57.450 57.450 58.265 -0.815 RESID 48 (S): H 8.280 8.280 8.262 0.018 RESID 49 (K): N 119.290 119.290 124.943 -5.653 RESID 49 (K): HA 4.587 4.587 4.007 0.580 RESID 49 (K): C 177.220 177.220 175.329 1.891 RESID 49 (K): CA 55.400 55.400 57.030 -1.630 RESID 49 (K): CB 31.800 31.800 31.971 -0.171 RESID 49 (K): H 7.906 7.906 7.988 -0.082 RESID 50 (W): N 121.730 121.730 122.521 -0.791 RESID 50 (W): HA 4.693 4.693 4.658 0.035 RESID 50 (W): C 175.250 175.250 177.024 -1.774 RESID 50 (W): CA 56.600 56.600 55.447 1.153 RESID 50 (W): CB 28.320 28.320 28.862 -0.542 RESID 50 (W): H 7.753 7.753 8.380 -0.627 RESID 51 (N): N 126.500 126.500 127.233 -0.733 RESID 51 (N): HA 5.095 5.095 5.027 0.068 RESID 51 (N): C 175.900 175.900 175.381 0.519 RESID 51 (N): CA 52.410 52.410 53.061 -0.651 RESID 51 (N): CB 36.380 36.380 37.776 -1.396 RESID 51 (N): H 8.963 8.963 9.085 -0.122 RESID 52 (T): N 118.050 118.050 117.277 0.773 RESID 52 (T): HA 4.214 4.214 4.242 -0.028 RESID 52 (T): C 174.910 174.910 175.472 -0.562 RESID 52 (T): CA 69.130 69.130 66.560 2.570 RESID 52 (T): CB 68.360 68.360 69.333 -0.973 RESID 52 (T): H 7.685 7.685 8.062 -0.377 RESID 53 (D): N 122.020 122.020 120.334 1.686 RESID 53 (D): HA 4.248 4.248 4.425 -0.177 RESID 53 (D): C 178.620 178.620 177.478 1.142 RESID 53 (D): CA 58.480 58.480 56.995 1.485 RESID 53 (D): CB 40.090 40.090 40.587 -0.497 RESID 53 (D): H 8.916 8.916 8.663 0.253 RESID 54 (E): N 118.130 118.130 119.882 -1.752 RESID 54 (E): HA 3.909 3.909 4.207 -0.298 RESID 54 (E): C 179.260 179.260 178.087 1.173 RESID 54 (E): CA 59.590 59.590 58.409 1.181 RESID 54 (E): CB 30.060 30.060 29.727 0.333 RESID 54 (E): H 7.753 7.753 8.441 -0.688 RESID 55 (K): N 119.200 119.200 120.280 -1.080 RESID 55 (K): HA 4.256 4.256 4.138 0.118 RESID 55 (K): C 179.390 179.390 178.852 0.538 RESID 55 (K): CA 57.920 57.920 59.503 -1.583 RESID 55 (K): CB 31.400 31.400 32.606 -1.206 RESID 55 (K): H 8.090 8.090 7.486 0.604 RESID 56 (V): N 116.800 116.800 115.258 1.542 RESID 56 (V): HA 3.735 3.735 3.956 -0.221 RESID 56 (V): C 177.770 177.770 177.344 0.426 RESID 56 (V): CA 65.240 65.240 65.634 -0.394 RESID 56 (V): CB 31.160 31.160 31.553 -0.393 RESID 56 (V): H 8.377 8.377 8.632 -0.255 RESID 57 (K): N 125.540 125.540 121.007 4.533 RESID 57 (K): HA 4.054 4.054 4.398 -0.344 RESID 57 (K): C 178.370 178.370 177.472 0.898 RESID 57 (K): CA 59.890 59.890 58.741 1.149 RESID 57 (K): CB 32.660 32.660 32.083 0.577 RESID 57 (K): H 8.070 8.070 7.733 0.337 RESID 58 (E): N 116.720 116.720 117.760 -1.040 RESID 58 (E): HA 4.052 4.052 4.229 -0.177 RESID 58 (E): C 177.170 177.170 178.503 -1.333 RESID 58 (E): CA 59.380 59.380 58.383 0.997 RESID 58 (E): CB 30.060 30.060 29.920 0.140 RESID 58 (E): H 7.511 7.511 7.441 0.070 RESID 59 (L): N 115.750 115.750 118.360 -2.610 RESID 59 (L): HA 4.556 4.556 4.383 0.173 RESID 59 (L): C 177.370 177.370 177.805 -0.435 RESID 59 (L): CA 56.430 56.430 56.270 0.161 RESID 59 (L): CB 44.990 44.990 43.278 1.712 RESID 59 (L): H 7.372 7.372 7.982 -0.610 RESID 60 (L): N 114.170 114.170 117.022 -2.852 RESID 60 (L): HA 4.542 4.542 4.410 0.132 RESID 60 (L): C 177.110 177.110 175.470 1.640 RESID 60 (L): CA 54.120 54.120 54.264 -0.144 RESID 60 (L): CB 45.220 45.220 43.239 1.981 RESID 60 (L): H 7.969 7.969 8.045 -0.076 RESID 61 (N): N 121.520 121.520 114.792 6.728 RESID 61 (N): HA 4.396 4.396 4.509 -0.113 RESID 61 (N): C 176.230 176.230 174.959 1.271 RESID 61 (N): CA 55.060 55.060 53.257 1.803 RESID 61 (N): CB 38.110 38.110 37.888 0.222 RESID 61 (N): H 8.829 8.829 7.392 1.437 RESID 62 (E): N 123.980 123.980 120.539 3.441 RESID 62 (E): HA 4.252 4.252 4.146 0.106 RESID 62 (E): C 177.770 177.770 177.948 -0.178 RESID 62 (E): CA 59.510 59.510 58.759 0.751 RESID 62 (E): CB 28.400 28.400 29.693 -1.293 RESID 62 (E): H 9.516 9.516 8.921 0.595 RESID 63 (K): N 118.120 118.120 118.387 -0.267 RESID 63 (K): HA 4.421 4.421 4.252 0.169 RESID 63 (K): C 176.470 176.470 177.298 -0.828 RESID 63 (K): CA 57.240 57.240 58.152 -0.912 RESID 63 (K): CB 31.950 31.950 32.000 -0.050 RESID 63 (K): H 7.821 7.821 8.371 -0.550 RESID 64 (A): N 119.880 119.880 121.360 -1.480 RESID 64 (A): HA 3.947 3.947 4.407 -0.460 RESID 64 (A): C 176.280 176.280 176.144 0.136 RESID 64 (A): CA 53.130 53.130 51.294 1.835 RESID 64 (A): CB 20.980 20.980 18.647 2.333 RESID 64 (A): H 7.764 7.764 7.442 0.322 RESID 65 (V): N 116.870 116.870 120.090 -3.220 RESID 65 (V): HA 3.733 3.733 3.780 -0.047 RESID 65 (V): C 178.430 178.430 176.445 1.985 RESID 65 (V): CA 64.980 64.980 63.413 1.567 RESID 65 (V): CB 31.640 31.640 32.342 -0.702 RESID 65 (V): H 6.925 6.925 7.160 -0.235 RESID 66 (G): N 119.750 119.750 116.079 3.671 RESID 66 (G): CA 46.420 46.420 45.656 0.764 RESID 66 (G): H 9.513 9.513 8.347 1.166 RESID 67 (I): N 121.870 121.870 119.945 1.925 RESID 67 (I): HA 3.993 3.993 3.775 0.218 RESID 67 (I): C 176.960 176.960 176.202 0.758 RESID 67 (I): CA 61.990 61.990 63.842 -1.852 RESID 67 (I): H 8.067 8.067 7.956 0.111 RESID 68 (E): N 125.190 125.190 119.620 5.570 RESID 68 (E): HA 3.700 3.700 4.129 -0.429 RESID 68 (E): C 178.240 178.240 178.311 -0.071 RESID 68 (E): CA 61.730 61.730 59.758 1.972 RESID 68 (E): CB 30.060 30.060 27.817 2.243 RESID 68 (E): H 9.761 9.761 8.625 1.136 RESID 69 (S): N 111.880 111.880 116.645 -4.765 RESID 69 (S): HA 4.170 4.170 4.230 -0.060 RESID 69 (S): C 177.070 177.070 176.836 0.234 RESID 69 (S): CA 62.260 62.260 62.104 0.156 RESID 69 (S): CB 63.030 63.030 62.651 0.379 RESID 69 (S): H 8.038 8.038 8.438 -0.400 RESID 70 (R): N 121.310 121.310 122.733 -1.423 RESID 70 (R): HA 4.176 4.176 4.201 -0.025 RESID 70 (R): C 178.090 178.090 178.494 -0.404 RESID 70 (R): CA 59.660 59.660 58.419 1.241 RESID 70 (R): H 7.245 7.245 7.593 -0.348 RESID 71 (L): N 117.950 117.950 120.440 -2.490 RESID 71 (L): HA 3.925 3.925 4.028 -0.103 RESID 71 (L): C 179.860 179.860 178.952 0.908 RESID 71 (L): CA 58.850 58.850 58.219 0.630 RESID 71 (L): CB 40.720 40.720 41.593 -0.873 RESID 71 (L): H 8.484 8.484 8.568 -0.084 RESID 72 (L): N 119.480 119.480 117.633 1.847 RESID 72 (L): HA 3.997 3.997 4.200 -0.203 RESID 72 (L): C 179.330 179.330 179.291 0.039 RESID 72 (L): CA 58.180 58.180 55.885 2.295 RESID 72 (L): CB 41.840 41.840 39.832 2.008 RESID 72 (L): H 8.455 8.455 8.607 -0.152 RESID 73 (A): N 123.470 123.470 124.291 -0.821 RESID 73 (A): HA 4.161 4.161 4.018 0.143 RESID 73 (A): C 180.980 180.980 179.937 1.043 RESID 73 (A): CA 55.750 55.750 55.377 0.373 RESID 73 (A): CB 18.480 18.480 18.368 0.112 RESID 73 (A): H 7.649 7.649 7.898 -0.249 RESID 74 (I): N 118.760 118.760 118.359 0.401 RESID 74 (I): HA 3.294 3.294 3.793 -0.499 RESID 74 (I): C 179.130 179.130 178.109 1.021 RESID 74 (I): CA 63.890 63.890 62.586 1.304 RESID 74 (I): H 7.796 7.796 8.469 -0.673 RESID 75 (A): N 127.070 127.070 122.607 4.463 RESID 75 (A): HA 3.838 3.838 4.065 -0.227 RESID 75 (A): C 178.840 178.840 179.210 -0.370 RESID 75 (A): CA 56.020 56.020 55.292 0.728 RESID 75 (A): CB 19.090 19.090 18.149 0.941 RESID 75 (A): H 8.895 8.895 8.332 0.563 RESID 76 (K): N 120.200 120.200 119.250 0.950 RESID 76 (K): HA 2.765 2.765 3.241 -0.476 RESID 76 (K): C 179.440 179.440 178.410 1.030 RESID 76 (K): CA 60.250 60.250 59.492 0.758 RESID 76 (K): CB 32.530 32.530 32.004 0.526 RESID 76 (K): H 8.150 8.150 7.869 0.281 RESID 77 (E): N 118.400 118.400 119.561 -1.161 RESID 77 (E): HA 4.310 4.310 4.048 0.262 RESID 77 (E): C 178.960 178.960 178.887 0.073 RESID 77 (E): CA 58.220 58.220 59.407 -1.187 RESID 77 (E): H 7.547 7.547 7.794 -0.247 RESID 78 (F): N 118.020 118.020 119.647 -1.627 RESID 78 (F): HA 4.171 4.171 4.278 -0.107 RESID 78 (F): C 175.570 175.570 177.354 -1.784 RESID 78 (F): H 8.460 8.460 8.122 0.338 RESID 79 (H): N 122.700 122.700 120.854 1.846 RESID 79 (H): HA 4.131 4.131 4.167 -0.035 RESID 79 (H): CA 61.720 61.720 60.674 1.046 RESID 79 (H): H 8.349 8.349 8.692 -0.343 RESID 80 (K): N 120.920 120.920 120.431 0.489 RESID 80 (K): HA 4.146 4.146 4.060 0.086 RESID 80 (K): C 179.530 179.530 179.157 0.373 RESID 80 (K): CA 60.480 60.480 59.783 0.696 RESID 80 (K): CB 31.070 31.070 32.228 -1.158 RESID 80 (K): H 8.256 8.256 8.315 -0.059 RESID 81 (L): N 120.720 120.720 118.960 1.760 RESID 81 (L): HA 3.949 3.949 4.013 -0.064 RESID 81 (L): C 177.830 177.830 178.668 -0.838 RESID 81 (L): CA 58.980 58.980 57.261 1.719 RESID 81 (L): CB 41.280 41.280 41.798 -0.518 RESID 81 (L): H 8.337 8.337 7.610 0.727 RESID 82 (K): N 120.620 120.620 119.655 0.965 RESID 82 (K): C 177.190 177.190 178.699 -1.509 RESID 82 (K): CA 60.890 60.890 59.018 1.872 RESID 82 (K): CB 35.030 35.030 32.200 2.830 RESID 82 (K): H 8.349 8.349 8.305 0.044 RESID 83 (S): N 113.010 113.010 113.503 -0.493 RESID 83 (S): HA 3.959 3.959 4.202 -0.243 RESID 83 (S): C 175.150 175.150 175.882 -0.732 RESID 83 (S): CA 60.920 60.920 61.415 -0.495 RESID 83 (S): CB 63.390 63.390 63.081 0.309 RESID 83 (S): H 8.335 8.335 8.171 0.164 RESID 84 (V): N 120.960 120.960 120.639 0.321 RESID 84 (V): HA 3.851 3.851 3.981 -0.130 RESID 84 (V): C 178.670 178.670 177.174 1.496 RESID 84 (V): CA 65.280 65.280 63.759 1.521 RESID 84 (V): H 7.762 7.762 7.418 0.344 RESID 85 (L): N 118.800 118.800 118.551 0.249 RESID 85 (L): HA 4.038 4.038 4.345 -0.307 RESID 85 (L): C 177.110 177.110 175.928 1.182 RESID 85 (L): CA 58.480 58.480 55.629 2.851 RESID 85 (L): CB 45.770 45.770 43.234 2.536 RESID 85 (L): H 8.195 8.195 7.836 0.359 RESID 86 (C): N 115.230 115.230 118.033 -2.803 RESID 86 (C): HA 5.066 5.066 5.375 -0.309 RESID 86 (C): C 174.420 174.420 174.456 -0.036 RESID 86 (C): CA 58.950 58.950 56.505 2.445 RESID 86 (C): CB 30.140 30.140 29.699 0.441 RESID 86 (C): H 8.461 8.461 8.308 0.153 RESID 87 (T): N 116.950 116.950 121.115 -4.165 RESID 87 (T): HA 3.916 3.916 4.241 -0.325 RESID 87 (T): C 175.890 175.890 175.776 0.114 RESID 87 (T): CA 62.800 62.800 64.380 -1.580 RESID 87 (T): CB 69.470 69.470 68.925 0.545 RESID 87 (T): H 8.118 8.118 8.432 -0.314 RESID 88 (G): N 111.400 111.400 113.518 -2.118 RESID 88 (G): C 174.280 174.280 174.137 0.143 RESID 88 (G): CA 46.500 46.500 45.295 1.205 RESID 88 (G): H 8.699 8.699 8.591 0.108 RESID 89 (V): N 121.000 121.000 120.005 0.995 RESID 89 (V): HA 4.108 4.108 4.121 -0.013 RESID 89 (V): C 175.190 175.190 175.026 0.164 RESID 89 (V): CA 61.690 61.690 61.505 0.185 RESID 89 (V): CB 33.530 33.530 32.650 0.880 RESID 89 (V): H 7.719 7.719 7.471 0.248 RESID 90 (N): N 127.350 127.350 124.975 2.375 RESID 90 (N): HA 4.699 4.699 4.784 -0.085 RESID 90 (N): C 175.920 175.920 175.614 0.306 RESID 90 (N): CA 53.480 53.480 52.992 0.488 RESID 90 (N): CB 39.140 39.140 40.358 -1.218 RESID 90 (N): H 8.694 8.694 8.571 0.123 RESID 91 (E): N 125.380 125.380 119.021 6.359 RESID 91 (E): HA 4.005 4.005 4.271 -0.266 RESID 91 (E): C 177.050 177.050 176.130 0.920 RESID 91 (E): CA 60.190 60.190 57.235 2.955 RESID 91 (E): H 8.954 8.954 8.553 0.401 RESID 92 (T): N 115.220 115.220 115.820 -0.600 RESID 92 (T): HA 3.997 3.997 4.835 -0.838 RESID 92 (T): H 8.242 8.242 8.149 0.093 RESID 93 (P): HA 4.536 4.536 4.634 -0.098 RESID 93 (P): C 175.490 175.490 175.958 -0.468 RESID 93 (P): CA 62.030 62.030 62.453 -0.423 RESID 93 (P): CB 32.660 32.660 32.472 0.188 RESID 94 (A): N 121.640 121.640 123.087 -1.447 RESID 94 (A): HA 3.806 3.806 4.267 -0.461 RESID 94 (A): C 177.410 177.410 176.888 0.522 RESID 94 (A): CA 54.370 54.370 52.367 2.003 RESID 94 (A): CB 19.000 19.000 19.382 -0.382 RESID 94 (A): H 8.323 8.323 8.431 -0.108 RESID 95 (H): N 113.670 113.670 118.972 -5.302 RESID 95 (H): HA 4.699 4.699 4.607 0.092 RESID 95 (H): C 171.290 171.290 173.055 -1.765 RESID 95 (H): CA 54.460 54.460 55.088 -0.628 RESID 95 (H): CB 31.320 31.320 29.328 1.992 RESID 95 (H): H 7.577 7.577 8.055 -0.478 RESID 96 (V): N 117.190 117.190 124.612 -7.422 RESID 96 (V): HA 4.123 4.123 4.582 -0.459 RESID 96 (V): C 176.040 176.040 176.022 0.018 RESID 96 (V): CA 60.450 60.450 59.950 0.500 RESID 96 (V): CB 34.480 34.480 33.256 1.224 RESID 96 (V): H 7.685 7.685 8.021 -0.336 RESID 97 (A): N 131.340 131.340 130.771 0.569 RESID 97 (A): HA 4.276 4.276 4.420 -0.144 RESID 97 (A): C 176.900 176.900 176.145 0.755 RESID 97 (A): CA 52.920 52.920 52.776 0.143 RESID 97 (A): CB 20.820 20.820 20.108 0.712 RESID 97 (A): H 8.716 8.716 8.228 0.488 RESID 98 (N): N 114.170 114.170 118.575 -4.405 RESID 98 (N): HA 4.807 4.807 4.727 0.080 RESID 98 (N): C 174.340 174.340 174.212 0.128 RESID 98 (N): CA 52.190 52.190 53.592 -1.402 RESID 98 (N): CB 38.980 38.980 39.439 -0.459 RESID 98 (N): H 7.940 7.940 8.552 -0.612 RESID 99 (R): N 116.590 116.590 119.419 -2.829 RESID 99 (R): HA 4.906 4.906 4.571 0.335 RESID 99 (R): C 174.680 174.680 174.566 0.114 RESID 99 (R): CA 53.520 53.520 54.288 -0.768 RESID 99 (R): CB 29.430 29.430 32.466 -3.036 RESID 99 (R): H 7.399 7.399 8.004 -0.605 RESID 100 (V): N 120.070 120.070 124.403 -4.333 RESID 100 (V): HA 4.327 4.327 4.588 -0.261 RESID 100 (V): C 173.720 173.720 175.814 -2.094 RESID 100 (V): CA 61.390 61.390 61.173 0.216 RESID 100 (V): CB 29.110 29.110 33.935 -4.825 RESID 100 (V): H 9.373 9.373 8.873 0.500 RESID 101 (S): N 125.790 125.790 123.717 2.073 RESID 101 (S): HA 2.919 2.919 4.959 -2.040 RESID 101 (S): CA 57.280 57.280 56.613 0.667 RESID 101 (S): H 8.973 8.973 9.150 -0.177 RESID 102 (P): C 178.090 178.090 178.501 -0.411 RESID 102 (P): CA 66.350 66.350 65.734 0.616 RESID 102 (P): CB 31.800 31.800 31.772 0.028 RESID 103 (G): N 102.700 102.700 104.201 -1.501 RESID 103 (G): C 177.150 177.150 175.696 1.454 RESID 103 (G): CA 47.060 47.060 46.587 0.473 RESID 103 (G): H 8.323 8.323 8.603 -0.280 RESID 104 (D): N 122.030 122.030 122.706 -0.676 RESID 104 (D): HA 4.561 4.561 4.586 -0.025 RESID 104 (D): C 178.220 178.220 178.235 -0.015 RESID 104 (D): CA 57.240 57.240 56.764 0.476 RESID 104 (D): CB 40.480 40.480 40.637 -0.157 RESID 104 (D): H 7.441 7.441 7.471 -0.030 RESID 105 (A): N 123.060 123.060 123.464 -0.404 RESID 105 (A): HA 3.822 3.822 4.108 -0.286 RESID 105 (A): C 178.600 178.600 179.455 -0.855 RESID 105 (A): CA 55.960 55.960 55.541 0.419 RESID 105 (A): CB 19.240 19.240 18.474 0.766 RESID 105 (A): H 8.679 8.679 8.500 0.179 RESID 106 (I): N 115.380 115.380 117.192 -1.812 RESID 106 (I): HA 3.677 3.677 4.063 -0.386 RESID 106 (I): C 177.980 177.980 178.408 -0.428 RESID 106 (I): CA 64.510 64.510 65.331 -0.821 RESID 106 (I): CB 36.770 36.770 37.589 -0.819 RESID 106 (I): H 7.525 7.525 7.986 -0.461 RESID 107 (S): N 114.190 114.190 115.476 -1.286 RESID 107 (S): HA 4.211 4.211 4.281 -0.070 RESID 107 (S): C 176.550 176.550 176.612 -0.062 RESID 107 (S): CA 63.310 63.310 61.257 2.053 RESID 107 (S): CB 63.860 63.860 62.892 0.968 RESID 107 (S): H 7.823 7.823 7.722 0.101 RESID 108 (M): N 121.050 121.050 123.620 -2.570 RESID 108 (M): HA 4.034 4.034 4.459 -0.425 RESID 108 (M): C 174.960 174.960 177.718 -2.758 RESID 108 (M): CA 60.880 60.880 57.798 3.082 RESID 108 (M): H 9.214 9.214 8.616 0.598 RESID 109 (L): N 117.910 117.910 119.335 -1.425 RESID 109 (L): HA 3.839 3.839 4.126 -0.287 RESID 109 (L): C 178.280 178.280 179.512 -1.232 RESID 109 (L): CA 58.950 58.950 57.977 0.973 RESID 109 (L): H 7.973 7.973 8.893 -0.920 RESID 110 (Y): N 115.370 115.370 119.233 -3.863 RESID 110 (Y): HA 4.155 4.155 4.461 -0.306 RESID 110 (Y): C 178.640 178.640 178.675 -0.035 RESID 110 (Y): CA 61.950 61.950 61.059 0.892 RESID 110 (Y): CB 38.900 38.900 38.234 0.666 RESID 110 (Y): H 7.288 7.288 7.714 -0.426 RESID 111 (V): N 120.060 120.060 120.703 -0.643 RESID 111 (V): HA 3.593 3.593 3.676 -0.083 RESID 111 (V): C 178.350 178.350 178.056 0.294 RESID 111 (V): CA 66.520 66.520 66.377 0.143 RESID 111 (V): CB 32.270 32.270 31.425 0.845 RESID 111 (V): H 8.456 8.456 8.460 -0.004 RESID 112 (L): N 118.770 118.770 120.118 -1.348 RESID 112 (L): HA 4.059 4.059 3.957 0.102 RESID 112 (L): C 178.730 178.730 178.269 0.461 RESID 112 (L): CA 58.610 58.610 58.221 0.389 RESID 112 (L): CB 40.560 40.560 41.744 -1.184 RESID 112 (L): H 8.758 8.758 8.757 0.001 RESID 113 (S): N 114.190 114.190 115.065 -0.875 RESID 113 (S): HA 4.299 4.299 4.210 0.089 RESID 113 (S): C 176.870 176.870 177.058 -0.188 RESID 113 (S): CA 62.330 62.330 61.572 0.758 RESID 113 (S): CB 63.070 63.070 62.831 0.239 RESID 113 (S): H 7.437 7.437 7.742 -0.305 RESID 114 (I): N 123.670 123.670 124.805 -1.135 RESID 114 (I): HA 3.950 3.950 3.789 0.161 RESID 114 (I): C 178.540 178.540 177.596 0.944 RESID 114 (I): CA 64.430 64.430 65.013 -0.583 RESID 114 (I): CB 38.430 38.430 37.750 0.680 RESID 114 (I): H 7.482 7.482 7.725 -0.243 RESID 115 (T): N 119.290 119.290 116.825 2.465 RESID 115 (T): HA 3.925 3.925 4.131 -0.206 RESID 115 (T): C 177.240 177.240 176.716 0.524 RESID 115 (T): CA 67.550 67.550 67.176 0.374 RESID 115 (T): CB 68.280 68.280 68.154 0.126 RESID 115 (T): H 9.013 9.013 8.447 0.566 RESID 116 (H): N 119.810 119.810 120.420 -0.610 RESID 116 (H): HA 3.936 3.936 4.439 -0.503 RESID 116 (H): C 178.130 178.130 177.766 0.364 RESID 116 (H): CA 62.540 62.540 59.850 2.689 RESID 116 (H): CB 31.640 31.640 30.190 1.450 RESID 116 (H): H 8.942 8.942 8.024 0.918 RESID 117 (R): N 121.200 121.200 119.811 1.389 RESID 117 (R): HA 4.114 4.114 4.134 -0.020 RESID 117 (R): C 179.800 179.800 178.927 0.873 RESID 117 (R): CA 60.230 60.230 59.898 0.332 RESID 117 (R): CB 30.610 30.610 30.565 0.045 RESID 117 (R): H 7.455 7.455 7.896 -0.441 RESID 118 (E): N 119.840 119.840 120.361 -0.521 RESID 118 (E): HA 4.472 4.472 4.315 0.157 RESID 118 (E): C 180.390 180.390 179.096 1.294 RESID 118 (E): CA 59.340 59.340 59.311 0.029 RESID 118 (E): CB 31.400 31.400 29.421 1.979 RESID 118 (E): H 8.416 8.416 8.614 -0.198 RESID 119 (L): N 119.370 119.370 120.812 -1.442 RESID 119 (L): HA 4.123 4.123 4.076 0.047 RESID 119 (L): C 178.920 178.920 179.293 -0.373 RESID 119 (L): CA 57.450 57.450 57.733 -0.283 RESID 119 (L): CB 42.380 42.380 41.659 0.721 RESID 119 (L): H 9.099 9.099 8.518 0.581 RESID 120 (S): N 117.210 117.210 114.413 2.797 RESID 120 (S): HA 3.967 3.967 4.076 -0.109 RESID 120 (S): C 176.280 176.280 176.514 -0.234 RESID 120 (S): CA 63.140 63.140 61.761 1.379 RESID 120 (S): CB 62.600 62.600 62.574 0.026 RESID 120 (S): H 8.267 8.267 8.426 -0.159 RESID 121 (S): N 118.370 118.370 118.890 -0.520 RESID 121 (S): HA 4.296 4.296 4.285 0.011 RESID 121 (S): C 177.070 177.070 176.346 0.724 RESID 121 (S): CA 61.990 61.990 60.834 1.156 RESID 121 (S): CB 62.990 62.990 63.254 -0.264 RESID 121 (S): H 7.787 7.787 7.600 0.187 RESID 122 (L): N 123.680 123.680 123.013 0.667 RESID 122 (L): HA 3.182 3.182 2.945 0.237 RESID 122 (L): C 176.810 176.810 177.454 -0.644 RESID 122 (L): CA 57.710 57.710 57.816 -0.106 RESID 122 (L): H 7.920 7.920 8.604 -0.684 RESID 123 (K): N 119.980 119.980 116.892 3.088 RESID 123 (K): HA 3.602 3.602 3.750 -0.148 RESID 123 (K): C 178.330 178.330 178.534 -0.204 RESID 123 (K): CA 60.490 60.490 59.423 1.067 RESID 123 (K): CB 32.270 32.270 31.695 0.575 RESID 123 (K): H 8.237 8.237 8.329 -0.092 RESID 124 (N): N 116.180 116.180 118.100 -1.920 RESID 124 (N): HA 4.335 4.335 4.377 -0.042 RESID 124 (N): C 177.770 177.770 177.314 0.456 RESID 124 (N): CA 56.260 56.260 55.857 0.403 RESID 124 (N): CB 38.270 38.270 38.502 -0.231 RESID 124 (N): H 7.324 7.324 7.508 -0.184 RESID 125 (K): N 122.150 122.150 119.413 2.737 RESID 125 (K): HA 3.350 3.350 3.559 -0.209 RESID 125 (K): C 177.200 177.200 178.081 -0.881 RESID 125 (K): CA 56.940 56.940 57.895 -0.955 RESID 125 (K): CB 29.510 29.510 31.650 -2.140 RESID 125 (K): H 7.732 7.732 7.870 -0.138 RESID 126 (I): N 118.400 118.400 115.426 2.974 RESID 126 (I): HA 3.566 3.566 2.814 0.752 RESID 126 (I): C 177.540 177.540 177.125 0.415 RESID 126 (I): CA 66.310 66.310 62.975 3.335 RESID 126 (I): CB 37.800 37.800 36.908 0.892 RESID 126 (I): H 8.116 8.116 7.946 0.170 RESID 127 (D): N 117.970 117.970 119.812 -1.842 RESID 127 (D): HA 4.296 4.296 4.146 0.150 RESID 127 (D): C 178.620 178.620 178.115 0.505 RESID 127 (D): CA 58.100 58.100 57.767 0.334 RESID 127 (D): CB 40.640 40.640 40.632 0.008 RESID 127 (D): H 7.191 7.191 7.589 -0.398 RESID 128 (E): N 119.560 119.560 120.425 -0.865 RESID 128 (E): HA 3.935 3.935 3.938 -0.003 RESID 128 (E): C 180.480 180.480 178.348 2.132 RESID 128 (E): CA 59.640 59.640 58.881 0.759 RESID 128 (E): CB 29.740 29.740 29.007 0.733 RESID 128 (E): H 7.245 7.245 7.119 0.126 RESID 129 (W): N 123.190 123.190 116.481 6.709 RESID 129 (W): HA 4.580 4.580 4.611 -0.031 RESID 129 (W): C 179.350 179.350 178.068 1.282 RESID 129 (W): CA 58.610 58.610 57.334 1.276 RESID 129 (W): CB 29.980 29.980 28.884 1.096 RESID 129 (W): H 8.934 8.934 6.787 2.147 RESID 130 (K): N 118.150 118.150 121.161 -3.011 RESID 130 (K): HA 4.080 4.080 4.094 -0.014 RESID 130 (K): C 177.430 177.430 177.817 -0.387 RESID 130 (K): CA 59.080 59.080 58.417 0.663 RESID 130 (K): CB 33.380 33.380 32.583 0.798 RESID 130 (K): H 8.694 8.694 7.677 1.017 RESID 131 (K): N 116.980 116.980 118.313 -1.333 RESID 131 (K): HA 4.200 4.200 4.200 0.000 RESID 131 (K): C 177.070 177.070 176.508 0.562 RESID 131 (K): CA 57.370 57.370 57.072 0.298 RESID 131 (K): CB 33.300 33.300 33.197 0.103 RESID 131 (K): H 7.432 7.432 7.578 -0.146 RESID 132 (V): N 120.920 120.920 121.783 -0.863 RESID 132 (V): HA 3.828 3.828 4.045 -0.217 RESID 132 (V): C 176.230 176.230 175.430 0.800 RESID 132 (V): CA 64.850 64.850 62.263 2.587 RESID 132 (V): CB 31.480 31.480 32.145 -0.665 RESID 132 (V): H 7.242 7.242 7.366 -0.124 RESID 133 (K): N 128.310 128.310 125.798 2.512 RESID 133 (K): HA 4.469 4.469 4.523 -0.054 RESID 133 (K): C 175.720 175.720 174.908 0.812 RESID 133 (K): CA 55.360 55.360 54.173 1.187 RESID 133 (K): CB 34.720 34.720 34.082 0.638 RESID 133 (K): H 8.297 8.297 7.991 0.306 RESID 134 (A): N 123.150 123.150 123.213 -0.063 RESID 134 (A): HA 4.317 4.317 4.770 -0.453 RESID 134 (A): C 178.010 178.010 177.467 0.543 RESID 134 (A): CA 52.450 52.450 52.504 -0.054 RESID 134 (A): CB 19.480 19.480 18.203 1.276 RESID 134 (A): H 8.215 8.215 8.418 -0.203 RESID 135 (S): N 114.370 114.370 119.117 -4.747 RESID 135 (S): HA 4.698 4.698 4.697 0.001 RESID 135 (S): C 175.360 175.360 175.701 -0.341 RESID 135 (S): CA 57.670 57.670 56.271 1.399 RESID 135 (S): CB 65.200 65.200 64.574 0.626 RESID 135 (S): H 8.192 8.192 7.988 0.204 RESID 136 (E): N 122.860 122.860 122.459 0.401 RESID 136 (E): C 176.560 176.560 176.601 -0.041 RESID 136 (E): CA 58.390 58.390 58.660 -0.270 RESID 136 (E): CB 29.580 29.580 29.322 0.258 RESID 136 (E): H 8.856 8.856 8.848 0.008 RESID 137 (D): N 118.310 118.310 118.910 -0.600 RESID 137 (D): HA 4.525 4.525 4.612 -0.087 RESID 137 (D): C 176.900 176.900 176.636 0.264 RESID 137 (D): CA 54.290 54.290 53.631 0.659 RESID 137 (D): CB 40.480 40.480 40.990 -0.510 RESID 137 (D): H 8.138 8.138 7.621 0.517 RESID 138 (G): N 108.170 108.170 108.636 -0.466 RESID 138 (G): C 174.940 174.940 174.515 0.425 RESID 138 (G): CA 45.560 45.560 45.093 0.467 RESID 138 (G): H 8.027 8.027 7.833 0.194 RESID 139 (T): N 117.720 117.720 117.338 0.382 RESID 139 (T): HA 4.135 4.135 4.466 -0.331 RESID 139 (T): C 174.380 174.380 173.961 0.419 RESID 139 (T): CA 64.600 64.600 62.672 1.928 RESID 139 (T): CB 69.550 69.550 69.786 -0.236 RESID 139 (T): H 8.009 8.009 7.656 0.353 RESID 140 (K): N 125.620 125.620 126.179 -0.559 RESID 140 (K): HA 4.642 4.642 4.458 0.184 RESID 140 (K): C 177.190 177.190 175.904 1.286 RESID 140 (K): CA 55.230 55.230 54.525 0.705 RESID 140 (K): CB 35.030 35.030 34.466 0.564 RESID 140 (K): H 8.477 8.477 8.339 0.138 RESID 141 (V): N 116.850 116.850 117.057 -0.207 RESID 141 (V): HA 3.924 3.924 4.087 -0.163 RESID 141 (V): C 175.620 175.620 175.860 -0.240 RESID 141 (V): CA 62.590 62.590 61.988 0.602 RESID 141 (V): H 7.985 7.985 8.095 -0.110 RESID 142 (I): N 123.310 123.310 127.233 -3.923 RESID 142 (I): HA 3.865 3.865 4.146 -0.281 RESID 142 (I): C 175.660 175.660 175.334 0.326 RESID 142 (I): CA 62.330 62.330 60.400 1.930 RESID 142 (I): H 8.395 8.395 8.739 -0.344 RESID 143 (Q): N 126.470 126.470 123.402 3.068 RESID 143 (Q): HA 4.395 4.395 4.469 -0.074 RESID 143 (Q): C 176.640 176.640 175.956 0.684 RESID 143 (Q): CA 57.280 57.280 55.854 1.426 RESID 143 (Q): CB 31.010 31.010 30.442 0.568 RESID 143 (Q): H 9.309 9.309 8.201 1.108 RESID 144 (N): N 112.670 112.670 118.801 -6.131 RESID 144 (N): HA 4.832 4.832 5.211 -0.379 RESID 144 (N): C 174.980 174.980 175.082 -0.102 RESID 144 (N): CA 52.450 52.450 52.192 0.258 RESID 144 (N): CB 40.720 40.720 41.887 -1.167 RESID 144 (N): H 7.606 7.606 8.785 -1.179 RESID 145 (I): N 109.260 109.260 121.617 -12.357 RESID 145 (I): HA 3.993 3.993 3.671 0.322 RESID 145 (I): C 175.850 175.850 175.417 0.433 RESID 145 (I): CA 64.080 64.080 63.476 0.604 RESID 145 (I): CB 35.110 35.110 38.144 -3.034 RESID 145 (I): H 7.717 7.717 8.246 -0.529 RESID 146 (K): N 118.050 118.050 117.798 0.252 RESID 146 (K): HA 3.994 3.994 4.146 -0.152 RESID 146 (K): C 176.360 176.360 175.862 0.498 RESID 146 (K): CA 57.150 57.150 55.656 1.494 RESID 146 (K): CB 31.010 31.010 31.653 -0.643 RESID 146 (K): H 8.012 8.012 7.444 0.568 RESID 147 (D): N 122.790 122.790 121.129 1.661 RESID 147 (D): HA 4.306 4.306 4.756 -0.450 RESID 147 (D): C 176.450 176.450 176.320 0.130 RESID 147 (D): CA 55.230 55.230 53.939 1.291 RESID 147 (D): CB 44.120 44.120 43.113 1.007 RESID 147 (D): H 7.182 7.182 7.241 -0.059 RESID 148 (D): N 128.410 128.410 121.904 6.506 RESID 148 (D): HA 4.451 4.451 4.209 0.242 RESID 148 (D): C 177.980 177.980 177.788 0.192 RESID 148 (D): CA 57.750 57.750 58.469 -0.719 RESID 148 (D): CB 41.120 41.120 40.742 0.378 RESID 148 (D): H 8.927 8.927 8.809 0.118 RESID 149 (R): N 117.420 117.420 116.817 0.603 RESID 149 (R): HA 4.162 4.162 3.963 0.199 RESID 149 (R): C 177.710 177.710 177.567 0.143 RESID 149 (R): CA 58.690 58.690 58.544 0.146 RESID 149 (R): H 9.733 9.733 8.448 1.285 RESID 150 (T): N 107.520 107.520 116.126 -8.606 RESID 150 (T): HA 4.094 4.094 3.602 0.492 RESID 150 (T): C 177.170 177.170 176.427 0.743 RESID 150 (T): CA 62.160 62.160 65.902 -3.742 RESID 150 (T): CB 69.940 69.940 68.281 1.659 RESID 150 (T): H 7.688 7.688 7.191 0.497 RESID 151 (N): N 121.660 121.660 120.239 1.421 RESID 151 (N): HA 4.522 4.522 4.482 0.040 RESID 151 (N): C 177.520 177.520 177.564 -0.044 RESID 151 (N): CA 57.620 57.620 56.410 1.210 RESID 151 (N): CB 38.350 38.350 38.291 0.059 RESID 151 (N): H 8.717 8.717 8.657 0.060 RESID 152 (T): N 112.410 112.410 116.920 -4.510 RESID 152 (T): HA 3.988 3.988 4.053 -0.065 RESID 152 (T): C 177.340 177.340 176.331 1.009 RESID 152 (T): CA 65.410 65.410 67.357 -1.947 RESID 152 (T): CB 68.280 68.280 68.631 -0.351 RESID 152 (T): H 7.823 7.823 7.845 -0.022 RESID 153 (W): N 124.340 124.340 123.797 0.543 RESID 153 (W): HA 4.267 4.267 4.422 -0.155 RESID 153 (W): CA 63.010 63.010 61.260 1.750 RESID 153 (W): H 8.072 8.072 7.605 0.467 RESID 154 (F): N 118.820 118.820 118.628 0.192 RESID 154 (F): HA 4.238 4.238 3.845 0.393 RESID 154 (F): C 178.960 178.960 178.004 0.956 RESID 154 (F): CA 64.680 64.680 62.138 2.542 RESID 154 (F): H 7.802 7.802 8.646 -0.844 RESID 155 (V): N 124.010 124.010 117.228 6.782 RESID 155 (V): HA 4.605 4.605 4.282 0.323 RESID 155 (V): C 180.440 180.440 178.735 1.705 RESID 155 (V): CA 66.270 66.270 65.564 0.706 RESID 155 (V): H 8.699 8.699 8.683 0.016 RESID 156 (A): N 121.800 121.800 123.068 -1.268 RESID 156 (A): HA 4.156 4.156 4.066 0.090 RESID 156 (A): C 178.070 178.070 178.953 -0.883 RESID 156 (A): CA 54.200 54.200 54.452 -0.252 RESID 156 (A): CB 18.210 18.210 18.549 -0.339 RESID 156 (A): H 7.984 7.984 7.637 0.347 RESID 157 (H): N 113.440 113.440 114.034 -0.594 RESID 157 (H): HA 4.685 4.685 4.311 0.374 RESID 157 (H): C 173.010 173.010 175.670 -2.660 RESID 157 (H): CA 56.900 56.900 56.489 0.412 RESID 157 (H): CB 28.210 28.210 30.266 -2.056 RESID 157 (H): H 7.391 7.391 7.759 -0.368 RESID 158 (G): N 104.180 104.180 106.193 -2.013 RESID 158 (G): C 174.420 174.420 174.304 0.116 RESID 158 (G): CA 46.030 46.030 44.903 1.127 RESID 158 (G): H 7.648 7.648 7.782 -0.134 RESID 159 (F): N 118.540 118.540 123.364 -4.824 RESID 159 (F): HA 4.599 4.599 4.514 0.085 RESID 159 (F): C 175.080 175.080 175.338 -0.258 RESID 159 (F): CA 57.750 57.750 58.466 -0.716 RESID 159 (F): CB 40.400 40.400 38.538 1.862 RESID 159 (F): H 8.313 8.313 8.410 -0.097 RESID 160 (K): N 120.730 120.730 125.354 -4.624 RESID 160 (K): HA 4.686 4.686 4.486 0.200 RESID 160 (K): C 178.230 178.230 177.186 1.044 RESID 160 (K): CA 55.060 55.060 55.868 -0.808 RESID 160 (K): CB 33.530 33.530 34.633 -1.103 RESID 160 (K): H 9.017 9.017 8.091 0.926 RESID 161 (V): N 124.990 124.990 125.317 -0.327 RESID 161 (V): HA 3.468 3.468 3.779 -0.311 RESID 161 (V): C 178.090 178.090 177.206 0.884 RESID 161 (V): CA 67.460 67.460 65.558 1.901 RESID 161 (V): CB 31.320 31.320 31.674 -0.354 RESID 161 (V): H 8.701 8.701 8.776 -0.075 RESID 162 (A): N 118.140 118.140 119.099 -0.959 RESID 162 (A): HA 4.194 4.194 4.140 0.054 RESID 162 (A): C 178.640 178.640 179.409 -0.769 RESID 162 (A): CA 54.250 54.250 54.482 -0.232 RESID 162 (A): CB 19.160 19.160 18.419 0.741 RESID 162 (A): H 8.482 8.482 8.216 0.266 RESID 163 (E): N 115.120 115.120 117.368 -2.248 RESID 163 (E): HA 4.454 4.454 4.349 0.105 RESID 163 (E): C 176.110 176.110 177.145 -1.035 RESID 163 (E): CA 55.570 55.570 57.516 -1.946 RESID 163 (E): CB 30.690 30.690 30.585 0.105 RESID 163 (E): H 7.622 7.622 7.922 -0.300 RESID 164 (L): N 121.040 121.040 116.922 4.118 RESID 164 (L): HA 5.020 5.020 4.991 0.029 RESID 164 (L): C 177.940 177.940 176.460 1.480 RESID 164 (L): CA 54.160 54.160 54.024 0.136 RESID 164 (L): CB 42.850 42.850 42.120 0.730 RESID 164 (L): H 7.340 7.340 7.570 -0.230 RESID 165 (N): N 120.320 120.320 121.081 -0.761 RESID 165 (N): HA 4.587 4.587 4.770 -0.183 RESID 165 (N): C 176.750 176.750 174.575 2.175 RESID 165 (N): CA 52.190 52.190 52.264 -0.074 RESID 165 (N): CB 39.690 39.690 41.172 -1.482 RESID 165 (N): H 8.419 8.419 8.760 -0.341 RESID 166 (D): N 120.010 120.010 123.877 -3.867 RESID 166 (D): HA 4.435 4.435 4.631 -0.196 RESID 166 (D): C 175.620 175.620 175.785 -0.165 RESID 166 (D): CA 53.350 53.350 53.891 -0.541 RESID 166 (D): CB 38.900 38.900 40.932 -2.032 RESID 166 (D): H 8.299 8.299 8.406 -0.107 RESID 167 (V): N 121.580 121.580 121.187 0.393 RESID 167 (V): HA 4.220 4.220 4.633 -0.413 RESID 167 (V): C 175.530 175.530 174.698 0.832 RESID 167 (V): CA 61.520 61.520 59.231 2.289 RESID 167 (V): CB 33.930 33.930 35.920 -1.990 RESID 167 (V): H 7.361 7.361 7.491 -0.130 RESID 168 (T): N 116.400 116.400 113.762 2.638 RESID 168 (T): HA 4.816 4.816 4.892 -0.076 RESID 168 (T): C 175.570 175.570 176.136 -0.566 RESID 168 (T): CA 61.430 61.430 61.416 0.014 RESID 168 (T): CB 70.970 70.970 69.709 1.261 RESID 168 (T): H 8.142 8.142 8.244 -0.102 RESID 169 (L): N 118.800 118.800 125.267 -6.467 RESID 169 (L): HA 3.944 3.944 4.106 -0.162 RESID 169 (L): C 179.070 179.070 178.064 1.006 RESID 169 (L): CA 58.440 58.440 58.216 0.224 RESID 169 (L): CB 41.120 41.120 41.770 -0.650 RESID 169 (L): H 8.237 8.237 8.916 -0.679 RESID 170 (E): N 116.560 116.560 118.120 -1.560 RESID 170 (E): HA 4.010 4.010 4.020 -0.010 RESID 170 (E): C 178.900 178.900 178.571 0.329 RESID 170 (E): CA 59.810 59.810 59.502 0.308 RESID 170 (E): CB 29.510 29.510 28.935 0.575 RESID 170 (E): H 8.474 8.474 8.373 0.101 RESID 171 (K): N 120.690 120.690 121.051 -0.361 RESID 171 (K): HA 4.136 4.136 4.125 0.011 RESID 171 (K): C 178.920 178.920 178.598 0.322 RESID 171 (K): CA 59.080 59.080 59.395 -0.315 RESID 171 (K): H 7.684 7.684 7.820 -0.136 RESID 172 (L): N 118.480 118.480 120.865 -2.385 RESID 172 (L): HA 3.951 3.951 3.971 -0.020 RESID 172 (L): C 177.940 177.940 178.305 -0.365 RESID 172 (L): CA 58.520 58.520 57.800 0.720 RESID 172 (L): CB 41.830 41.830 41.530 0.300 RESID 172 (L): H 8.138 8.138 8.324 -0.186 RESID 173 (A): N 118.900 118.900 120.207 -1.307 RESID 173 (A): HA 3.817 3.817 3.830 -0.013 RESID 173 (A): C 180.050 180.050 179.487 0.563 RESID 173 (A): CA 55.870 55.870 55.480 0.390 RESID 173 (A): CB 18.610 18.610 18.093 0.517 RESID 173 (A): H 8.739 8.739 8.623 0.116 RESID 174 (T): N 113.320 113.320 115.722 -2.402 RESID 174 (T): HA 3.968 3.968 4.019 -0.051 RESID 174 (T): C 176.300 176.300 176.735 -0.435 RESID 174 (T): CA 67.080 67.080 66.827 0.253 RESID 174 (T): CB 69.390 69.390 68.533 0.857 RESID 174 (T): H 7.603 7.603 7.474 0.129 RESID 175 (V): N 119.380 119.380 121.857 -2.477 RESID 175 (V): HA 3.965 3.965 3.733 0.232 RESID 175 (V): C 177.960 177.960 177.806 0.154 RESID 175 (V): CA 66.010 66.010 66.784 -0.774 RESID 175 (V): CB 31.560 31.560 31.611 -0.051 RESID 175 (V): H 7.558 7.558 8.050 -0.492 RESID 176 (V): N 119.720 119.720 120.000 -0.280 RESID 176 (V): HA 3.529 3.529 3.678 -0.149 RESID 176 (V): C 178.030 178.030 177.034 0.996 RESID 176 (V): CA 67.980 67.980 65.928 2.052 RESID 176 (V): CB 31.010 31.010 31.642 -0.631 RESID 176 (V): H 8.583 8.583 8.585 -0.002 RESID 177 (N): N 117.380 117.380 118.686 -1.306 RESID 177 (N): HA 4.364 4.364 4.409 -0.045 RESID 177 (N): C 178.070 178.070 177.249 0.821 RESID 177 (N): CA 57.030 57.030 56.788 0.242 RESID 177 (N): CB 38.820 38.820 38.583 0.237 RESID 177 (N): H 8.386 8.386 8.166 0.220 RESID 178 (E): N 118.920 118.920 120.143 -1.223 RESID 178 (E): HA 3.962 3.962 4.159 -0.197 RESID 178 (E): C 177.660 177.660 177.811 -0.151 RESID 178 (E): CA 59.340 59.340 58.645 0.695 RESID 178 (E): CB 29.660 29.660 29.539 0.121 RESID 178 (E): H 7.940 7.940 8.220 -0.280 RESID 179 (L): N 118.680 118.680 120.031 -1.351 RESID 179 (L): HA 4.425 4.425 4.427 -0.002 RESID 179 (L): C 178.540 178.540 179.156 -0.616 RESID 179 (L): CA 58.390 58.390 56.752 1.638 RESID 179 (L): CB 43.170 43.170 42.091 1.079 RESID 179 (L): H 7.505 7.505 7.622 -0.117 RESID 180 (V): N 114.380 114.380 119.978 -5.598 RESID 180 (V): HA 3.788 3.788 4.023 -0.235 RESID 180 (V): C 176.770 176.770 177.054 -0.284 RESID 180 (V): CA 66.350 66.350 64.733 1.617 RESID 180 (V): CB 31.950 31.950 32.123 -0.173 RESID 180 (V): H 8.500 8.500 8.439 0.061 RESID 181 (S): N 111.600 111.600 113.621 -2.021 RESID 181 (S): HA 4.649 4.649 4.510 0.139 RESID 181 (S): C 172.870 172.870 174.411 -1.541 RESID 181 (S): CA 57.410 57.410 57.560 -0.150 RESID 181 (S): CB 63.940 63.940 63.013 0.927 RESID 181 (S): H 7.719 7.719 7.673 0.046 RESID 182 (H): N 124.590 124.590 125.302 -0.712 RESID 182 (H): HA 4.144 4.144 4.572 -0.428 RESID 182 (H): C 177.890 177.890 175.901 1.989 RESID 182 (H): CA 59.040 59.040 57.952 1.088 RESID 182 (H): CB 31.950 31.950 31.130 0.820 RESID 182 (H): H 7.181 7.181 7.784 -0.603 RESID 183 (K): N 127.600 127.600 128.853 -1.253 RESID 183 (K): HA 4.001 4.001 3.952 0.049 RESID 183 (K): C 179.450 179.450 178.468 0.982 RESID 183 (K): CA 60.230 60.230 60.623 -0.393 RESID 183 (K): CB 32.190 32.190 32.295 -0.105 RESID 183 (K): H 8.602 8.602 8.715 -0.113 RESID 184 (D): N 123.690 123.690 119.724 3.966 RESID 184 (D): HA 4.868 4.868 4.577 0.291 RESID 184 (D): C 178.600 178.600 178.634 -0.034 RESID 184 (D): CA 58.570 58.570 57.095 1.475 RESID 184 (D): CB 41.510 41.510 41.132 0.378 RESID 184 (D): H 10.904 10.904 7.919 2.985 RESID 185 (M): N 122.140 122.140 120.554 1.586 RESID 185 (M): HA 4.139 4.139 4.193 -0.054 RESID 185 (M): C 177.810 177.810 178.596 -0.786 RESID 185 (M): CA 58.480 58.480 58.089 0.391 RESID 185 (M): CB 34.480 34.480 32.233 2.247 RESID 185 (M): H 7.424 7.424 8.202 -0.778 RESID 186 (I): N 119.110 119.110 119.203 -0.093 RESID 186 (I): HA 3.628 3.628 3.418 0.210 RESID 186 (I): C 178.010 178.010 177.664 0.346 RESID 186 (I): CA 64.850 64.850 65.309 -0.459 RESID 186 (I): H 8.262 8.262 8.414 -0.152 RESID 187 (Y): N 119.020 119.020 121.395 -2.375 RESID 187 (Y): HA 4.115 4.115 4.074 0.041 RESID 187 (Y): C 178.810 178.810 177.605 1.205 RESID 187 (Y): CA 62.240 62.240 62.011 0.229 RESID 187 (Y): CB 45.770 45.770 38.533 7.237 RESID 187 (Y): H 7.768 7.768 8.091 -0.323 RESID 188 (I): N 118.750 118.750 119.174 -0.424 RESID 188 (I): HA 3.418 3.418 3.416 0.002 RESID 188 (I): C 176.920 176.920 177.188 -0.268 RESID 188 (I): CA 65.710 65.710 61.946 3.764 RESID 188 (I): CB 37.800 37.800 38.087 -0.287 RESID 188 (I): H 8.217 8.217 8.249 -0.032 RESID 189 (N): N 118.890 118.890 119.703 -0.813 RESID 189 (N): HA 4.306 4.306 4.235 0.071 RESID 189 (N): C 178.600 178.600 176.768 1.832 RESID 189 (N): CA 56.900 56.900 57.114 -0.214 RESID 189 (N): CB 38.190 38.190 38.263 -0.073 RESID 189 (N): H 8.401 8.401 8.451 -0.050 RESID 190 (D): N 119.770 119.770 120.244 -0.474 RESID 190 (D): HA 4.326 4.326 4.397 -0.071 RESID 190 (D): C 178.450 178.450 177.717 0.733 RESID 190 (D): CA 57.670 57.670 57.039 0.630 RESID 190 (D): CB 41.120 41.120 40.987 0.133 RESID 190 (D): H 8.351 8.351 8.408 -0.057 RESID 191 (A): N 121.840 121.840 122.821 -0.981 RESID 191 (A): HA 3.943 3.943 3.956 -0.013 RESID 191 (A): C 180.120 180.120 179.455 0.665 RESID 191 (A): CA 54.800 54.800 54.756 0.044 RESID 191 (A): CB 18.530 18.530 18.381 0.149 RESID 191 (A): H 7.883 7.883 7.328 0.555 RESID 192 (M): N 115.660 115.660 117.675 -2.015 RESID 192 (M): HA 4.329 4.329 3.826 0.503 RESID 192 (M): C 178.330 178.330 178.019 0.311 RESID 192 (M): CA 56.470 56.470 59.053 -2.583 RESID 192 (M): H 8.235 8.235 8.131 0.104 RESID 193 (K): N 120.910 120.910 119.692 1.218 RESID 193 (K): HA 4.034 4.034 3.679 0.355 RESID 193 (K): C 178.200 178.200 178.646 -0.446 RESID 193 (K): CA 59.850 59.850 60.049 -0.199 RESID 193 (K): CB 32.590 32.590 32.061 0.529 RESID 193 (K): H 7.642 7.642 8.143 -0.501 RESID 194 (Q): N 116.010 116.010 118.374 -2.364 RESID 194 (Q): HA 4.190 4.190 3.934 0.256 RESID 194 (Q): C 177.150 177.150 178.136 -0.986 RESID 194 (Q): CA 58.010 58.010 59.022 -1.012 RESID 194 (Q): CB 29.190 29.190 28.448 0.742 RESID 194 (Q): H 7.899 7.899 7.818 0.081 RESID 195 (N): N 117.220 117.220 118.596 -1.376 RESID 195 (N): HA 4.696 4.696 4.175 0.521 RESID 195 (N): C 175.920 175.920 177.525 -1.605 RESID 195 (N): CA 54.970 54.970 55.739 -0.769 RESID 195 (N): H 7.806 7.806 7.689 0.117 RESID 196 (V): N 119.950 119.950 114.680 5.270 RESID 196 (V): HA 3.704 3.704 3.774 -0.070 RESID 196 (V): CA 65.030 65.030 65.404 -0.374 RESID 196 (V): H 7.987 7.987 8.214 -0.227 RESID 197 (D): N 121.220 121.220 120.817 0.403 RESID 197 (D): HA 4.487 4.487 4.378 0.109 RESID 197 (D): C 177.240 177.240 178.125 -0.885 RESID 197 (D): CA 56.210 56.210 57.786 -1.576 RESID 197 (D): CB 40.800 40.800 41.043 -0.243 RESID 197 (D): H 8.306 8.306 7.761 0.545 RESID 198 (K): N 118.860 118.860 120.760 -1.900 RESID 198 (K): HA 4.228 4.228 4.085 0.143 RESID 198 (K): C 177.300 177.300 179.336 -2.036 RESID 198 (K): CA 57.540 57.540 59.200 -1.660 RESID 198 (K): CB 33.060 33.060 32.264 0.796 RESID 198 (K): H 7.739 7.739 8.097 -0.358 RESID 199 (W): N 120.960 120.960 118.778 2.182 RESID 199 (W): HA 4.823 4.823 4.734 0.089 RESID 199 (W): C 177.450 177.450 179.101 -1.651 RESID 199 (W): CA 57.800 57.800 58.630 -0.830 RESID 199 (W): CB 30.060 30.060 28.779 1.281 RESID 199 (W): H 7.947 7.947 8.778 -0.831 RESID 200 (T): N 113.940 113.940 116.719 -2.779 RESID 200 (T): HA 4.449 4.449 4.136 0.313 RESID 200 (T): C 175.700 175.700 176.939 -1.239 RESID 200 (T): CA 62.930 62.930 66.857 -3.927 RESID 200 (T): CB 70.730 70.730 68.416 2.314 RESID 200 (T): H 8.231 8.231 8.195 0.036 RESID 201 (K): N 123.250 123.250 122.001 1.249 RESID 201 (K): HA 3.885 3.885 4.320 -0.435 RESID 201 (K): C 178.170 178.170 179.182 -1.012 RESID 201 (K): CA 59.040 59.040 59.496 -0.456 RESID 201 (K): CB 32.980 32.980 32.428 0.552 RESID 201 (K): H 8.309 8.309 8.439 -0.130 RESID 202 (E): N 119.370 119.370 120.754 -1.384 RESID 202 (E): HA 4.078 4.078 4.105 -0.027 RESID 202 (E): C 178.770 178.770 178.457 0.313 RESID 202 (E): CA 59.290 59.290 59.459 -0.169 RESID 202 (E): CB 29.660 29.660 29.697 -0.037 RESID 202 (E): H 8.503 8.503 8.372 0.131 RESID 203 (E): N 121.080 121.080 120.407 0.673 RESID 203 (E): HA 4.075 4.075 4.025 0.050 RESID 203 (E): C 178.320 178.320 179.124 -0.804 RESID 203 (E): CA 59.080 59.080 59.261 -0.181 RESID 203 (E): CB 30.060 30.060 29.310 0.750 RESID 203 (E): H 8.108 8.108 8.493 -0.385 RESID 204 (S): N 115.190 115.190 114.343 0.847 RESID 204 (S): HA 4.060 4.060 4.160 -0.100 RESID 204 (S): C 176.710 176.710 176.692 0.018 RESID 204 (S): CA 61.730 61.730 61.814 -0.084 RESID 204 (S): CB 64.490 64.490 62.866 1.624 RESID 204 (S): H 8.190 8.190 8.295 -0.105 RESID 205 (E): N 122.020 122.020 123.432 -1.412 RESID 205 (E): HA 4.070 4.070 4.050 0.020 RESID 205 (E): C 178.430 178.430 178.790 -0.360 RESID 205 (E): CA 58.570 58.570 59.397 -0.827 RESID 205 (E): CB 29.660 29.660 29.529 0.131 RESID 205 (E): H 8.032 8.032 7.866 0.166 RESID 206 (R): N 120.800 120.800 118.985 1.815 RESID 206 (R): HA 4.032 4.032 4.074 -0.042 RESID 206 (R): C 178.490 178.490 178.932 -0.442 RESID 206 (R): CA 59.160 59.160 59.269 -0.109 RESID 206 (R): CB 30.690 30.690 30.235 0.455 RESID 206 (R): H 7.862 7.862 8.351 -0.489 RESID 207 (L): N 119.620 119.620 120.968 -1.348 RESID 207 (L): HA 4.039 4.039 3.990 0.049 RESID 207 (L): C 179.010 179.010 178.166 0.844 RESID 207 (L): CA 57.500 57.500 58.051 -0.551 RESID 207 (L): CB 41.910 41.910 41.889 0.021 RESID 207 (L): H 8.038 8.038 8.324 -0.286 RESID 208 (A): N 122.280 122.280 121.450 0.830 RESID 208 (A): HA 4.027 4.027 3.954 0.073 RESID 208 (A): C 179.450 179.450 179.463 -0.013 RESID 208 (A): CA 54.800 54.800 55.059 -0.259 RESID 208 (A): CB 18.690 18.690 18.232 0.458 RESID 208 (A): H 7.922 7.922 8.129 -0.207 RESID 209 (M): N 117.230 117.230 118.954 -1.724 RESID 209 (M): HA 4.240 4.240 4.050 0.190 RESID 209 (M): C 178.130 178.130 177.678 0.452 RESID 209 (M): CA 57.750 57.750 59.218 -1.468 RESID 209 (M): CB 32.590 32.590 32.894 -0.304 RESID 209 (M): H 7.856 7.856 8.365 -0.509 RESID 210 (M): N 118.960 118.960 116.546 2.414 RESID 210 (M): HA 4.193 4.193 4.283 -0.090 RESID 210 (M): C 177.680 177.680 177.676 0.004 RESID 210 (M): CA 57.580 57.580 56.397 1.183 RESID 210 (M): CB 32.820 32.820 31.565 1.255 RESID 210 (M): H 7.921 7.921 8.286 -0.365 RESID 211 (A): N 122.780 122.780 120.476 2.304 RESID 211 (A): HA 4.197 4.197 4.164 0.033 RESID 211 (A): C 178.820 178.820 179.023 -0.203 RESID 211 (A): CA 53.860 53.860 54.126 -0.266 RESID 211 (A): CB 19.080 19.080 18.889 0.191 RESID 211 (A): H 7.941 7.941 7.634 0.307 RESID 212 (E): N 118.610 118.610 116.864 1.746 RESID 212 (E): HA 4.150 4.150 4.234 -0.084 RESID 212 (E): C 177.620 177.620 178.383 -0.763 RESID 212 (E): CA 57.970 57.970 58.203 -0.233 RESID 212 (E): CB 29.980 29.980 30.351 -0.371 RESID 212 (E): H 8.036 8.036 8.076 -0.040 RESID 213 (Q): N 118.890 118.890 119.042 -0.152 RESID 213 (Q): HA 4.246 4.246 4.390 -0.144 RESID 213 (Q): C 177.300 177.300 177.063 0.237 RESID 213 (Q): CA 57.030 57.030 56.172 0.858 RESID 213 (Q): CB 29.350 29.350 30.826 -1.476 RESID 213 (Q): H 8.102 8.102 8.028 0.074 RESID 214 (G): N 108.550 108.550 109.183 -0.633 RESID 214 (G): C 174.660 174.660 172.945 1.715 RESID 214 (G): CA 46.030 46.030 44.490 1.540 RESID 214 (G): H 8.149 8.149 8.237 -0.088 RESID 215 (I): N 119.390 119.390 118.974 0.416 RESID 215 (I): HA 4.088 4.088 4.305 -0.217 RESID 215 (I): C 176.790 176.790 175.130 1.660 RESID 215 (I): CA 62.070 62.070 60.242 1.828 RESID 215 (I): CB 38.590 38.590 39.226 -0.636 RESID 215 (I): H 7.821 7.821 8.362 -0.541 RESID 216 (S): N 118.090 118.090 124.665 -6.575 RESID 216 (S): HA 4.442 4.442 4.438 0.004 RESID 216 (S): C 175.400 175.400 175.120 0.280 RESID 216 (S): CA 58.990 58.990 58.922 0.068 RESID 216 (S): CB 64.180 64.180 63.313 0.867 RESID 216 (S): H 8.249 8.249 8.559 -0.310 RESID 217 (G): N 110.740 110.740 111.658 -0.918 RESID 217 (G): C 174.130 174.130 173.666 0.464 RESID 217 (G): CA 45.650 45.650 44.311 1.339 RESID 217 (G): H 8.291 8.291 8.349 -0.058 RESID 218 (A): N 123.590 123.590 122.627 0.963 RESID 218 (A): HA 4.295 4.295 4.356 -0.061 RESID 218 (A): C 178.000 178.000 176.789 1.211 RESID 218 (A): CA 52.920 52.920 52.216 0.704 RESID 218 (A): CB 19.400 19.400 17.385 2.015 RESID 218 (A): H 8.077 8.077 8.277 -0.200 RESID 219 (K): N 120.070 120.070 121.840 -1.770 RESID 219 (K): HA 4.355 4.355 4.663 -0.308 RESID 219 (K): C 176.920 176.920 176.368 0.552 RESID 219 (K): CA 56.470 56.470 55.807 0.663 RESID 219 (K): CB 31.010 31.010 34.892 -3.882 RESID 219 (K): H 8.223 8.223 8.220 0.003 RESID 220 (G): N 109.790 109.790 109.453 0.337 RESID 220 (G): C 174.360 174.360 173.599 0.761 RESID 220 (G): CA 45.650 45.650 45.597 0.053 RESID 220 (G): H 8.447 8.447 8.584 -0.137 RESID 221 (K): N 120.320 120.320 120.078 0.242 RESID 221 (K): HA 4.353 4.353 4.608 -0.255 RESID 221 (K): C 176.450 176.450 174.618 1.832 RESID 221 (K): CA 56.470 56.470 55.693 0.777 RESID 221 (K): CB 33.530 33.530 35.295 -1.766 RESID 221 (K): H 8.116 8.116 8.290 -0.174 RESID 222 (K): N 123.860 123.860 123.201 0.659 RESID 222 (K): HA 4.346 4.346 4.463 -0.117 RESID 222 (K): C 175.320 175.320 175.785 -0.465 RESID 222 (K): CA 56.430 56.430 55.727 0.703 RESID 222 (K): CB 33.450 33.450 33.422 0.028 RESID 222 (K): H 8.419 8.419 8.800 -0.381 N HA C CA CB H RESID 3 (G): 1.451 ----- 1.490 0.935 ----- 0.701 RESID 4 (I): -2.760 -0.002 1.281 -0.130 0.508 -0.288 RESID 5 (E): -3.152 -0.362 1.421 1.220 2.128 -0.055 RESID 6 (G): -4.720 ----- -0.066 0.333 ----- -0.314 RESID 7 (C): -0.190 ----- ----- ----- ----- 0.575 RESID 8 (T): -7.556 -0.150 ----- ----- ----- -0.039 RESID 9 (E): -2.385 ----- ----- ----- ----- 0.015 RESID 10 (D): -0.018 -0.131 ----- ----- ----- -0.262 RESID 11 (E): -0.200 -0.092 ----- ----- ----- -0.438 RESID 12 (K): 1.784 -0.233 1.367 ----- ----- -0.302 RESID 13 (R): -0.684 -0.137 0.621 0.746 0.885 -0.358 RESID 14 (D): -4.116 0.122 0.565 -0.566 0.190 -0.576 RESID 15 (S): -1.385 -0.073 0.750 0.184 0.975 -0.138 RESID 16 (V): -5.878 -0.001 1.245 0.955 ----- -0.124 RESID 17 (V): -5.783 0.150 0.417 -0.224 1.405 -0.426 RESID 18 (E): -3.286 -0.202 -0.005 1.193 -0.522 0.201 RESID 19 (G): 1.833 ----- -0.005 0.571 ----- -0.190 RESID 20 (A): -4.774 -0.100 0.504 1.220 0.238 -0.070 RESID 21 (T): -5.985 0.021 -0.173 0.225 0.701 -0.425 RESID 22 (S): -5.838 -0.007 0.599 0.052 1.466 -0.602 RESID 23 (V): -5.719 0.050 -0.041 0.010 1.054 -0.348 RESID 24 (E): -2.004 0.210 1.144 0.519 0.460 -0.379 RESID 25 (A): -3.835 -0.011 0.273 0.365 0.173 -0.375 RESID 26 (S): 5.450 -0.030 -0.937 0.351 1.433 0.084 RESID 27 (L): 1.634 0.053 -1.025 1.785 -0.392 0.695 RESID 28 (K): -2.634 -0.105 -0.500 1.799 0.657 0.201 RESID 29 (E): 0.845 -0.118 1.201 -0.127 ----- -1.059 RESID 30 (Q): 0.711 -0.118 -0.568 1.246 0.805 0.790 RESID 31 (I): 3.570 -0.279 0.203 1.198 -7.274 0.281 RESID 32 (D): -2.459 -0.311 0.431 0.152 -0.171 0.526 RESID 33 (W): -1.944 -0.267 1.681 1.676 ----- 0.116 RESID 34 (L): -0.453 -0.187 0.513 0.551 ----- 0.978 RESID 35 (A): -1.535 -0.001 0.789 0.500 0.240 0.814 RESID 36 (E): -1.628 0.265 -1.400 0.192 0.371 -0.486 RESID 37 (R): -2.112 0.455 -1.405 -0.110 0.248 -0.533 RESID 38 (Y): -4.707 0.247 -2.090 -1.638 1.271 -0.513 RESID 39 (S): -4.203 0.070 0.606 -1.549 1.529 0.070 RESID 40 (A): 0.575 -0.398 0.435 2.201 -0.972 -0.438 RESID 41 (D): -4.807 -0.214 0.935 -1.481 -1.390 -0.503 RESID 42 (L): 5.548 -0.625 0.826 0.441 -1.035 0.674 RESID 43 (T): -0.603 -0.336 0.019 0.693 0.547 0.466 RESID 44 (N): -0.529 0.117 -0.355 -0.730 -0.179 -0.093 RESID 45 (K): -0.893 -0.026 0.263 -0.801 0.346 -0.153 RESID 46 (D): -3.373 0.086 0.859 -0.821 -1.340 -0.331 RESID 47 (T): -1.559 -2.020 ----- 0.644 1.456 -0.114 RESID 48 (S): -2.631 -0.370 ----- -0.815 ----- 0.018 RESID 49 (K): -5.653 0.580 1.891 -1.630 -0.171 -0.082 RESID 50 (W): -0.791 0.035 -1.774 1.153 -0.542 -0.627 RESID 51 (N): -0.733 0.068 0.519 -0.651 -1.396 -0.122 RESID 52 (T): 0.773 -0.028 -0.562 2.570 -0.973 -0.377 RESID 53 (D): 1.686 -0.177 1.142 1.485 -0.497 0.253 RESID 54 (E): -1.752 -0.298 1.173 1.181 0.333 -0.688 RESID 55 (K): -1.080 0.118 0.538 -1.583 -1.206 0.604 RESID 56 (V): 1.542 -0.221 0.426 -0.394 -0.393 -0.255 RESID 57 (K): 4.533 -0.344 0.898 1.149 0.577 0.337 RESID 58 (E): -1.040 -0.177 -1.333 0.997 0.140 0.070 RESID 59 (L): -2.610 0.173 -0.435 0.161 1.712 -0.610 RESID 60 (L): -2.852 0.132 1.640 -0.144 1.981 -0.076 RESID 61 (N): 6.728 -0.113 1.271 1.803 0.222 1.437 RESID 62 (E): 3.441 0.106 -0.178 0.751 -1.293 0.595 RESID 63 (K): -0.267 0.169 -0.828 -0.912 -0.050 -0.550 RESID 64 (A): -1.480 -0.460 0.136 1.835 2.333 0.322 RESID 65 (V): -3.220 -0.047 1.985 1.567 -0.702 -0.235 RESID 66 (G): 3.671 ----- ----- 0.764 ----- 1.166 RESID 67 (I): 1.925 0.218 0.758 -1.852 ----- 0.111 RESID 68 (E): 5.570 -0.429 -0.071 1.972 2.243 1.136 RESID 69 (S): -4.765 -0.060 0.234 0.156 0.379 -0.400 RESID 70 (R): -1.423 -0.025 -0.404 1.241 ----- -0.348 RESID 71 (L): -2.490 -0.103 0.908 0.630 -0.873 -0.084 RESID 72 (L): 1.847 -0.203 0.039 2.295 2.008 -0.152 RESID 73 (A): -0.821 0.143 1.043 0.373 0.112 -0.249 RESID 74 (I): 0.401 -0.499 1.021 1.304 ----- -0.673 RESID 75 (A): 4.463 -0.227 -0.370 0.728 0.941 0.563 RESID 76 (K): 0.950 -0.476 1.030 0.758 0.526 0.281 RESID 77 (E): -1.161 0.262 0.073 -1.187 ----- -0.247 RESID 78 (F): -1.627 -0.107 -1.784 ----- ----- 0.338 RESID 79 (H): 1.846 -0.035 ----- 1.046 ----- -0.343 RESID 80 (K): 0.489 0.086 0.373 0.696 -1.158 -0.059 RESID 81 (L): 1.760 -0.064 -0.838 1.719 -0.518 0.727 RESID 82 (K): 0.965 ----- -1.509 1.872 2.830 0.044 RESID 83 (S): -0.493 -0.243 -0.732 -0.495 0.309 0.164 RESID 84 (V): 0.321 -0.130 1.496 1.521 ----- 0.344 RESID 85 (L): 0.249 -0.307 1.182 2.851 2.536 0.359 RESID 86 (C): -2.803 -0.309 -0.036 2.445 0.441 0.153 RESID 87 (T): -4.165 -0.325 0.114 -1.580 0.545 -0.314 RESID 88 (G): -2.118 ----- 0.143 1.205 ----- 0.108 RESID 89 (V): 0.995 -0.013 0.164 0.185 0.880 0.248 RESID 90 (N): 2.375 -0.085 0.306 0.488 -1.218 0.123 RESID 91 (E): 6.359 -0.266 0.920 2.955 ----- 0.401 RESID 92 (T): -0.600 -0.838 ----- ----- ----- 0.093 RESID 93 (P): ----- -0.098 -0.468 -0.423 0.188 ----- RESID 94 (A): -1.447 -0.461 0.522 2.003 -0.382 -0.108 RESID 95 (H): -5.302 0.092 -1.765 -0.628 1.992 -0.478 RESID 96 (V): -7.422 -0.459 0.018 0.500 1.224 -0.336 RESID 97 (A): 0.569 -0.144 0.755 0.143 0.712 0.488 RESID 98 (N): -4.405 0.080 0.128 -1.402 -0.459 -0.612 RESID 99 (R): -2.829 0.335 0.114 -0.768 -3.036 -0.605 RESID 100 (V): -4.333 -0.261 -2.094 0.216 -4.825 0.500 RESID 101 (S): 2.073 -2.040 ----- 0.667 ----- -0.177 RESID 102 (P): ----- ----- -0.411 0.616 0.028 ----- RESID 103 (G): -1.501 ----- 1.454 0.473 ----- -0.280 RESID 104 (D): -0.676 -0.025 -0.015 0.476 -0.157 -0.030 RESID 105 (A): -0.404 -0.286 -0.855 0.419 0.766 0.179 RESID 106 (I): -1.812 -0.386 -0.428 -0.821 -0.819 -0.461 RESID 107 (S): -1.286 -0.070 -0.062 2.053 0.968 0.101 RESID 108 (M): -2.570 -0.425 -2.758 3.082 ----- 0.598 RESID 109 (L): -1.425 -0.287 -1.232 0.973 ----- -0.920 RESID 110 (Y): -3.863 -0.306 -0.035 0.892 0.666 -0.426 RESID 111 (V): -0.643 -0.083 0.294 0.143 0.845 -0.004 RESID 112 (L): -1.348 0.102 0.461 0.389 -1.184 0.001 RESID 113 (S): -0.875 0.089 -0.188 0.758 0.239 -0.305 RESID 114 (I): -1.135 0.161 0.944 -0.583 0.680 -0.243 RESID 115 (T): 2.465 -0.206 0.524 0.374 0.126 0.566 RESID 116 (H): -0.610 -0.503 0.364 2.689 1.450 0.918 RESID 117 (R): 1.389 -0.020 0.873 0.332 0.045 -0.441 RESID 118 (E): -0.521 0.157 1.294 0.029 1.979 -0.198 RESID 119 (L): -1.442 0.047 -0.373 -0.283 0.721 0.581 RESID 120 (S): 2.797 -0.109 -0.234 1.379 0.026 -0.159 RESID 121 (S): -0.520 0.011 0.724 1.156 -0.264 0.187 RESID 122 (L): 0.667 0.237 -0.644 -0.106 ----- -0.684 RESID 123 (K): 3.088 -0.148 -0.204 1.067 0.575 -0.092 RESID 124 (N): -1.920 -0.042 0.456 0.403 -0.231 -0.184 RESID 125 (K): 2.737 -0.209 -0.881 -0.955 -2.140 -0.138 RESID 126 (I): 2.974 0.752 0.415 3.335 0.892 0.170 RESID 127 (D): -1.842 0.150 0.505 0.334 0.008 -0.398 RESID 128 (E): -0.865 -0.003 2.132 0.759 0.733 0.126 RESID 129 (W): 6.709 -0.031 1.282 1.276 1.096 2.147 RESID 130 (K): -3.011 -0.014 -0.387 0.663 0.798 1.017 RESID 131 (K): -1.333 0.000 0.562 0.298 0.103 -0.146 RESID 132 (V): -0.863 -0.217 0.800 2.587 -0.665 -0.124 RESID 133 (K): 2.512 -0.054 0.812 1.187 0.638 0.306 RESID 134 (A): -0.063 -0.453 0.543 -0.054 1.276 -0.203 RESID 135 (S): -4.747 0.001 -0.341 1.399 0.626 0.204 RESID 136 (E): 0.401 ----- -0.041 -0.270 0.258 0.008 RESID 137 (D): -0.600 -0.087 0.264 0.659 -0.510 0.517 RESID 138 (G): -0.466 ----- 0.425 0.467 ----- 0.194 RESID 139 (T): 0.382 -0.331 0.419 1.928 -0.236 0.353 RESID 140 (K): -0.559 0.184 1.286 0.705 0.564 0.138 RESID 141 (V): -0.207 -0.163 -0.240 0.602 ----- -0.110 RESID 142 (I): -3.923 -0.281 0.326 1.930 ----- -0.344 RESID 143 (Q): 3.068 -0.074 0.684 1.426 0.568 1.108 RESID 144 (N): -6.131 -0.379 -0.102 0.258 -1.167 -1.179 RESID 145 (I): -12.357 0.322 0.433 0.604 -3.034 -0.529 RESID 146 (K): 0.252 -0.152 0.498 1.494 -0.643 0.568 RESID 147 (D): 1.661 -0.450 0.130 1.291 1.007 -0.059 RESID 148 (D): 6.506 0.242 0.192 -0.719 0.378 0.118 RESID 149 (R): 0.603 0.199 0.143 0.146 ----- 1.285 RESID 150 (T): -8.606 0.492 0.743 -3.742 1.659 0.497 RESID 151 (N): 1.421 0.040 -0.044 1.210 0.059 0.060 RESID 152 (T): -4.510 -0.065 1.009 -1.947 -0.351 -0.022 RESID 153 (W): 0.543 -0.155 ----- 1.750 ----- 0.467 RESID 154 (F): 0.192 0.393 0.956 2.542 ----- -0.844 RESID 155 (V): 6.782 0.323 1.705 0.706 ----- 0.016 RESID 156 (A): -1.268 0.090 -0.883 -0.252 -0.339 0.347 RESID 157 (H): -0.594 0.374 -2.660 0.412 -2.056 -0.368 RESID 158 (G): -2.013 ----- 0.116 1.127 ----- -0.134 RESID 159 (F): -4.824 0.085 -0.258 -0.716 1.862 -0.097 RESID 160 (K): -4.624 0.200 1.044 -0.808 -1.103 0.926 RESID 161 (V): -0.327 -0.311 0.884 1.901 -0.354 -0.075 RESID 162 (A): -0.959 0.054 -0.769 -0.232 0.741 0.266 RESID 163 (E): -2.248 0.105 -1.035 -1.946 0.105 -0.300 RESID 164 (L): 4.118 0.029 1.480 0.136 0.730 -0.230 RESID 165 (N): -0.761 -0.183 2.175 -0.074 -1.482 -0.341 RESID 166 (D): -3.867 -0.196 -0.165 -0.541 -2.032 -0.107 RESID 167 (V): 0.393 -0.413 0.832 2.289 -1.990 -0.130 RESID 168 (T): 2.638 -0.076 -0.566 0.014 1.261 -0.102 RESID 169 (L): -6.467 -0.162 1.006 0.224 -0.650 -0.679 RESID 170 (E): -1.560 -0.010 0.329 0.308 0.575 0.101 RESID 171 (K): -0.361 0.011 0.322 -0.315 ----- -0.136 RESID 172 (L): -2.385 -0.020 -0.365 0.720 0.300 -0.186 RESID 173 (A): -1.307 -0.013 0.563 0.390 0.517 0.116 RESID 174 (T): -2.402 -0.051 -0.435 0.253 0.857 0.129 RESID 175 (V): -2.477 0.232 0.154 -0.774 -0.051 -0.492 RESID 176 (V): -0.280 -0.149 0.996 2.052 -0.631 -0.002 RESID 177 (N): -1.306 -0.045 0.821 0.242 0.237 0.220 RESID 178 (E): -1.223 -0.197 -0.151 0.695 0.121 -0.280 RESID 179 (L): -1.351 -0.002 -0.616 1.638 1.079 -0.117 RESID 180 (V): -5.598 -0.235 -0.284 1.617 -0.173 0.061 RESID 181 (S): -2.021 0.139 -1.541 -0.150 0.927 0.046 RESID 182 (H): -0.712 -0.428 1.989 1.088 0.820 -0.603 RESID 183 (K): -1.253 0.049 0.982 -0.393 -0.105 -0.113 RESID 184 (D): 3.966 0.291 -0.034 1.475 0.378 2.985 RESID 185 (M): 1.586 -0.054 -0.786 0.391 2.247 -0.778 RESID 186 (I): -0.093 0.210 0.346 -0.459 ----- -0.152 RESID 187 (Y): -2.375 0.041 1.205 0.229 7.237 -0.323 RESID 188 (I): -0.424 0.002 -0.268 3.764 -0.287 -0.032 RESID 189 (N): -0.813 0.071 1.832 -0.214 -0.073 -0.050 RESID 190 (D): -0.474 -0.071 0.733 0.630 0.133 -0.057 RESID 191 (A): -0.981 -0.013 0.665 0.044 0.149 0.555 RESID 192 (M): -2.015 0.503 0.311 -2.583 ----- 0.104 RESID 193 (K): 1.218 0.355 -0.446 -0.199 0.529 -0.501 RESID 194 (Q): -2.364 0.256 -0.986 -1.012 0.742 0.081 RESID 195 (N): -1.376 0.521 -1.605 -0.769 ----- 0.117 RESID 196 (V): 5.270 -0.070 ----- -0.374 ----- -0.227 RESID 197 (D): 0.403 0.109 -0.885 -1.576 -0.243 0.545 RESID 198 (K): -1.900 0.143 -2.036 -1.660 0.796 -0.358 RESID 199 (W): 2.182 0.089 -1.651 -0.830 1.281 -0.831 RESID 200 (T): -2.779 0.313 -1.239 -3.927 2.314 0.036 RESID 201 (K): 1.249 -0.435 -1.012 -0.456 0.552 -0.130 RESID 202 (E): -1.384 -0.027 0.313 -0.169 -0.037 0.131 RESID 203 (E): 0.673 0.050 -0.804 -0.181 0.750 -0.385 RESID 204 (S): 0.847 -0.100 0.018 -0.084 1.624 -0.105 RESID 205 (E): -1.412 0.020 -0.360 -0.827 0.131 0.166 RESID 206 (R): 1.815 -0.042 -0.442 -0.109 0.455 -0.489 RESID 207 (L): -1.348 0.049 0.844 -0.551 0.021 -0.286 RESID 208 (A): 0.830 0.073 -0.013 -0.259 0.458 -0.207 RESID 209 (M): -1.724 0.190 0.452 -1.468 -0.304 -0.509 RESID 210 (M): 2.414 -0.090 0.004 1.183 1.255 -0.365 RESID 211 (A): 2.304 0.033 -0.203 -0.266 0.191 0.307 RESID 212 (E): 1.746 -0.084 -0.763 -0.233 -0.371 -0.040 RESID 213 (Q): -0.152 -0.144 0.237 0.858 -1.476 0.074 RESID 214 (G): -0.633 ----- 1.715 1.540 ----- -0.088 RESID 215 (I): 0.416 -0.217 1.660 1.828 -0.636 -0.541 RESID 216 (S): -6.575 0.004 0.280 0.068 0.867 -0.310 RESID 217 (G): -0.918 ----- 0.464 1.339 ----- -0.058 RESID 218 (A): 0.963 -0.061 1.211 0.704 2.015 -0.200 RESID 219 (K): -1.770 -0.308 0.552 0.663 -3.882 0.003 RESID 220 (G): 0.337 ----- 0.761 0.053 ----- -0.137 RESID 221 (K): 0.242 -0.255 1.832 0.777 -1.766 -0.174 RESID 222 (K): 0.659 -0.117 -0.465 0.703 0.028 -0.381 DATA CS_STAT_INFO N RMS: 3.002 ppm Count: 218 Average Difference: 0.780 +/- 2.906 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 227 Average Difference: 0.055 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 0.936 ppm Count: 207 Average Difference: -0.189 +/- 0.918 ppm DATA CS_STAT_INFO CA RMS: 1.232 ppm Count: 213 Average Difference: -0.419 +/- 1.161 ppm DATA CS_STAT_INFO CB RMS: 1.382 ppm Count: 175 Average Difference: -0.195 +/- 1.372 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 218 Average Difference: 0.007 +/- 0.499 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.245 4.245 4.462 -0.217 RESID 2 (S): CA 58.820 58.820 58.614 0.206 RESID 2 (S): CB 64.100 64.100 63.596 0.504 RESID 3 (G): N 110.620 110.620 109.951 0.669 RESID 3 (G): C 174.320 174.320 172.968 1.352 RESID 3 (G): CA 45.560 45.560 44.751 0.809 RESID 3 (G): H 8.380 8.380 8.131 0.249 RESID 4 (I): N 119.570 119.570 119.833 -0.263 RESID 4 (I): HA 4.129 4.129 4.549 -0.420 RESID 4 (I): C 176.560 176.560 174.892 1.668 RESID 4 (I): CA 61.650 61.650 61.158 0.492 RESID 4 (I): CB 38.820 38.820 39.272 -0.452 RESID 4 (I): H 7.943 7.943 8.191 -0.248 RESID 5 (E): N 124.160 124.160 128.760 -4.600 RESID 5 (E): HA 4.244 4.244 4.452 -0.208 RESID 5 (E): C 177.130 177.130 175.473 1.657 RESID 5 (E): CA 57.330 57.330 56.653 0.678 RESID 5 (E): CB 33.380 33.380 31.122 2.258 RESID 5 (E): H 8.528 8.528 8.531 -0.003 RESID 6 (G): N 109.710 109.710 113.550 -3.840 RESID 6 (G): C 173.890 173.890 174.051 -0.161 RESID 6 (G): CA 45.600 45.600 44.618 0.982 RESID 6 (G): H 8.327 8.327 8.605 -0.278 RESID 7 (C): N 120.930 120.930 123.739 -2.809 RESID 7 (C): H 8.611 8.611 8.306 0.305 RESID 8 (T): N 115.240 115.240 120.633 -5.393 RESID 8 (T): HA 4.344 4.344 4.462 -0.118 RESID 8 (T): H 8.341 8.341 8.428 -0.087 RESID 9 (E): N 122.780 122.780 126.475 -3.695 RESID 9 (E): H 8.446 8.446 8.558 -0.112 RESID 10 (D): N 120.950 120.950 123.992 -3.042 RESID 10 (D): HA 4.544 4.544 4.859 -0.315 RESID 10 (D): H 8.168 8.168 8.342 -0.174 RESID 11 (E): N 121.130 121.130 122.968 -1.838 RESID 11 (E): HA 4.209 4.209 4.407 -0.198 RESID 11 (E): H 8.225 8.225 8.502 -0.277 RESID 12 (K): N 121.960 121.960 119.794 2.166 RESID 12 (K): HA 4.282 4.282 4.073 0.209 RESID 12 (K): C 176.830 176.830 175.407 1.423 RESID 12 (K): H 8.236 8.236 8.442 -0.206 RESID 13 (R): N 122.180 122.180 123.818 -1.638 RESID 13 (R): HA 4.323 4.323 4.391 -0.068 RESID 13 (R): C 176.190 176.190 176.397 -0.207 RESID 13 (R): CA 56.560 56.560 55.400 1.160 RESID 13 (R): CB 31.320 31.320 29.794 1.526 RESID 13 (R): H 8.206 8.206 8.412 -0.206 RESID 14 (D): N 121.150 121.150 124.123 -2.973 RESID 14 (D): HA 4.620 4.620 4.435 0.185 RESID 14 (D): C 176.260 176.260 176.017 0.243 RESID 14 (D): CA 54.670 54.670 55.087 -0.418 RESID 14 (D): CB 41.380 41.380 41.394 -0.014 RESID 14 (D): H 8.316 8.316 8.497 -0.181 RESID 15 (S): N 115.650 115.650 115.265 0.385 RESID 15 (S): HA 4.432 4.432 4.220 0.212 RESID 15 (S): C 174.600 174.600 173.347 1.253 RESID 15 (S): CA 58.780 58.780 58.126 0.654 RESID 15 (S): CB 64.020 64.020 63.078 0.942 RESID 15 (S): H 8.138 8.138 8.558 -0.420 RESID 16 (V): N 121.790 121.790 123.550 -1.760 RESID 16 (V): HA 4.093 4.093 4.214 -0.121 RESID 16 (V): C 176.210 176.210 175.418 0.792 RESID 16 (V): CA 62.720 62.720 62.425 0.296 RESID 16 (V): H 8.058 8.058 8.251 -0.193 RESID 17 (V): N 123.660 123.660 129.200 -5.540 RESID 17 (V): HA 4.065 4.065 4.275 -0.210 RESID 17 (V): C 176.130 176.130 175.160 0.970 RESID 17 (V): CA 62.590 62.590 61.559 1.031 RESID 17 (V): CB 32.900 32.900 31.938 0.962 RESID 17 (V): H 8.090 8.090 8.482 -0.392 RESID 18 (E): N 125.070 125.070 128.590 -3.520 RESID 18 (E): HA 4.245 4.245 4.556 -0.311 RESID 18 (E): C 176.960 176.960 175.783 1.177 RESID 18 (E): CA 56.940 56.940 56.212 0.728 RESID 18 (E): CB 30.450 30.450 30.129 0.321 RESID 18 (E): H 8.397 8.397 8.759 -0.362 RESID 19 (G): N 110.370 110.370 113.124 -2.754 RESID 19 (G): C 174.020 174.020 173.320 0.700 RESID 19 (G): CA 45.520 45.520 45.647 -0.127 RESID 19 (G): H 8.353 8.353 8.490 -0.137 RESID 20 (A): N 123.490 123.490 125.334 -1.844 RESID 20 (A): HA 4.294 4.294 4.457 -0.163 RESID 20 (A): C 177.730 177.730 177.029 0.701 RESID 20 (A): CA 52.880 52.880 52.799 0.081 RESID 20 (A): CB 19.710 19.710 18.573 1.137 RESID 20 (A): H 8.046 8.046 9.147 -1.101 RESID 21 (T): N 112.200 112.200 119.577 -7.377 RESID 21 (T): HA 4.266 4.266 4.519 -0.253 RESID 21 (T): C 174.470 174.470 174.286 0.184 RESID 21 (T): CA 61.900 61.900 60.839 1.061 RESID 21 (T): CB 69.940 69.940 70.664 -0.724 RESID 21 (T): H 7.939 7.939 8.041 -0.102 RESID 22 (S): N 117.710 117.710 120.915 -3.205 RESID 22 (S): HA 4.461 4.461 4.493 -0.032 RESID 22 (S): C 174.740 174.740 175.259 -0.519 RESID 22 (S): CA 58.310 58.310 58.916 -0.606 RESID 22 (S): CB 64.330 64.330 62.919 1.411 RESID 22 (S): H 8.122 8.122 8.565 -0.443 RESID 23 (V): N 120.800 120.800 119.576 1.224 RESID 23 (V): HA 4.072 4.072 4.196 -0.124 RESID 23 (V): C 175.890 175.890 174.731 1.159 RESID 23 (V): CA 62.890 62.890 61.901 0.989 RESID 23 (V): CB 32.820 32.820 31.872 0.948 RESID 23 (V): H 8.099 8.099 8.005 0.094 RESID 24 (E): N 123.090 123.090 120.178 2.912 RESID 24 (E): HA 4.201 4.201 4.451 -0.250 RESID 24 (E): C 175.940 175.940 175.258 0.682 RESID 24 (E): CA 56.560 56.560 55.051 1.509 RESID 24 (E): CB 30.530 30.530 31.812 -1.282 RESID 24 (E): H 8.294 8.294 7.688 0.606 RESID 25 (A): N 124.300 124.300 128.996 -4.696 RESID 25 (A): HA 4.303 4.303 4.498 -0.195 RESID 25 (A): C 177.580 177.580 176.483 1.097 RESID 25 (A): CA 52.320 52.320 51.781 0.539 RESID 25 (A): CB 19.870 19.870 20.273 -0.403 RESID 25 (A): H 7.887 7.887 8.137 -0.250 RESID 26 (S): N 118.630 118.630 113.805 4.825 RESID 26 (S): HA 4.403 4.403 4.431 -0.028 RESID 26 (S): C 174.930 174.930 175.980 -1.050 RESID 26 (S): CA 57.540 57.540 55.959 1.581 RESID 26 (S): CB 65.360 65.360 64.348 1.012 RESID 26 (S): H 8.614 8.614 8.201 0.413 RESID 27 (L): N 123.760 123.760 122.316 1.444 RESID 27 (L): HA 4.193 4.193 4.081 0.112 RESID 27 (L): C 177.730 177.730 178.752 -1.022 RESID 27 (L): CA 58.480 58.480 57.728 0.752 RESID 27 (L): CB 39.990 39.990 40.821 -0.831 RESID 27 (L): H 9.040 9.040 8.533 0.507 RESID 28 (K): N 117.640 117.640 119.151 -1.511 RESID 28 (K): HA 3.290 3.290 3.611 -0.321 RESID 28 (K): C 178.000 178.000 178.611 -0.611 RESID 28 (K): CA 60.920 60.920 58.684 2.236 RESID 28 (K): CB 32.300 32.300 31.493 0.807 RESID 28 (K): H 7.465 7.465 7.963 -0.498 RESID 29 (E): N 118.120 118.120 118.856 -0.736 RESID 29 (E): HA 4.013 4.013 4.392 -0.379 RESID 29 (E): C 180.120 180.120 179.619 0.501 RESID 29 (E): CA 59.510 59.510 58.884 0.626 RESID 29 (E): H 7.496 7.496 8.301 -0.805 RESID 30 (Q): N 120.700 120.700 118.840 1.860 RESID 30 (Q): HA 4.016 4.016 4.224 -0.208 RESID 30 (Q): C 178.150 178.150 178.476 -0.326 RESID 30 (Q): CA 60.060 60.060 58.153 1.907 RESID 30 (Q): CB 29.270 29.270 28.338 0.932 RESID 30 (Q): H 8.619 8.619 8.095 0.524 RESID 31 (I): N 118.240 118.240 120.756 -2.516 RESID 31 (I): HA 3.789 3.789 3.814 -0.025 RESID 31 (I): C 177.900 177.900 177.681 0.219 RESID 31 (I): CA 65.240 65.240 65.079 0.161 RESID 31 (I): CB 30.610 30.610 37.630 -7.020 RESID 31 (I): H 8.556 8.556 7.700 0.856 RESID 32 (D): N 119.490 119.490 120.619 -1.129 RESID 32 (D): HA 4.289 4.289 4.374 -0.085 RESID 32 (D): C 178.490 178.490 178.508 -0.018 RESID 32 (D): CA 58.140 58.140 58.661 -0.521 RESID 32 (D): CB 41.270 41.270 40.598 0.672 RESID 32 (D): H 8.392 8.392 7.997 0.395 RESID 33 (W): N 121.060 121.060 122.311 -1.251 RESID 33 (W): HA 4.116 4.116 4.371 -0.255 RESID 33 (W): C 179.730 179.730 178.405 1.325 RESID 33 (W): CA 63.100 63.100 60.961 2.139 RESID 33 (W): H 8.323 8.323 7.578 0.745 RESID 34 (L): N 120.790 120.790 121.380 -0.590 RESID 34 (L): HA 3.808 3.808 4.092 -0.284 RESID 34 (L): C 179.240 179.240 178.281 0.959 RESID 34 (L): CA 58.910 58.910 57.967 0.943 RESID 34 (L): H 9.039 9.039 8.512 0.527 RESID 35 (A): N 119.500 119.500 121.819 -2.319 RESID 35 (A): HA 4.336 4.336 4.322 0.014 RESID 35 (A): C 180.670 180.670 179.866 0.804 RESID 35 (A): CA 55.740 55.740 55.815 -0.075 RESID 35 (A): CB 18.760 18.760 18.534 0.226 RESID 35 (A): H 8.745 8.745 8.847 -0.102 RESID 36 (E): N 117.270 117.270 117.293 -0.023 RESID 36 (E): HA 4.302 4.302 4.175 0.127 RESID 36 (E): C 177.540 177.540 178.274 -0.734 RESID 36 (E): CA 58.870 58.870 57.804 1.066 RESID 36 (E): CB 29.660 29.660 29.225 0.435 RESID 36 (E): H 7.833 7.833 8.326 -0.493 RESID 37 (R): N 117.340 117.340 119.830 -2.490 RESID 37 (R): HA 4.355 4.355 3.862 0.493 RESID 37 (R): C 177.190 177.190 179.158 -1.968 RESID 37 (R): CA 57.370 57.370 57.960 -0.590 RESID 37 (R): CB 29.980 29.980 29.612 0.368 RESID 37 (R): H 7.439 7.439 7.870 -0.431 RESID 38 (Y): N 115.590 115.590 120.451 -4.861 RESID 38 (Y): HA 4.557 4.557 4.367 0.190 RESID 38 (Y): C 174.530 174.530 176.142 -1.612 RESID 38 (Y): CA 58.870 58.870 60.404 -1.534 RESID 38 (Y): CB 39.850 39.850 39.094 0.755 RESID 38 (Y): H 7.387 7.387 8.316 -0.929 RESID 39 (S): N 111.080 111.080 115.370 -4.290 RESID 39 (S): HA 4.688 4.688 4.466 0.222 RESID 39 (S): C 173.630 173.630 173.074 0.556 RESID 39 (S): CA 56.980 56.980 57.976 -0.996 RESID 39 (S): CB 64.180 64.180 62.097 2.083 RESID 39 (S): H 7.866 7.866 7.883 -0.017 RESID 40 (A): N 124.560 124.560 124.098 0.462 RESID 40 (A): HA 4.068 4.068 4.276 -0.208 RESID 40 (A): C 175.320 175.320 175.657 -0.337 RESID 40 (A): CA 52.830 52.830 52.153 0.677 RESID 40 (A): CB 19.710 19.710 19.787 -0.077 RESID 40 (A): H 6.600 6.600 6.931 -0.331 RESID 41 (D): N 117.360 117.360 122.486 -5.126 RESID 41 (D): HA 4.343 4.343 4.612 -0.269 RESID 41 (D): C 177.450 177.450 176.135 1.315 RESID 41 (D): CA 52.700 52.700 53.835 -1.135 RESID 41 (D): CB 40.330 40.330 41.198 -0.868 RESID 41 (D): H 7.983 7.983 8.494 -0.511 RESID 42 (L): N 126.760 126.760 123.459 3.301 RESID 42 (L): HA 4.357 4.357 4.930 -0.573 RESID 42 (L): C 178.110 178.110 177.381 0.729 RESID 42 (L): CA 54.290 54.290 53.923 0.367 RESID 42 (L): CB 41.120 41.120 40.687 0.433 RESID 42 (L): H 8.930 8.930 8.116 0.814 RESID 43 (T): N 116.560 116.560 113.218 3.342 RESID 43 (T): HA 3.787 3.787 4.077 -0.290 RESID 43 (T): C 175.430 175.430 175.968 -0.538 RESID 43 (T): CA 66.570 66.570 64.981 1.589 RESID 43 (T): CB 69.230 69.230 68.645 0.585 RESID 43 (T): H 8.338 8.338 8.132 0.206 RESID 44 (N): N 117.490 117.490 118.153 -0.663 RESID 44 (N): HA 4.736 4.736 4.625 0.111 RESID 44 (N): C 174.620 174.620 174.751 -0.131 RESID 44 (N): CA 53.480 53.480 54.718 -1.238 RESID 44 (N): CB 38.590 38.590 38.634 -0.044 RESID 44 (N): H 8.511 8.511 8.646 -0.135 RESID 45 (K): N 119.040 119.040 120.073 -1.033 RESID 45 (K): HA 4.433 4.433 4.473 -0.040 RESID 45 (K): C 175.320 175.320 175.348 -0.028 RESID 45 (K): CA 54.720 54.720 55.820 -1.100 RESID 45 (K): CB 33.850 33.850 33.756 0.094 RESID 45 (K): H 7.494 7.494 7.604 -0.110 RESID 46 (D): N 122.020 122.020 123.684 -1.664 RESID 46 (D): HA 4.688 4.688 4.728 -0.040 RESID 46 (D): C 177.200 177.200 176.041 1.159 RESID 46 (D): CA 53.050 53.050 52.869 0.181 RESID 46 (D): CB 40.250 40.250 41.928 -1.678 RESID 46 (D): H 8.480 8.480 8.709 -0.229 RESID 47 (T): N 116.770 116.770 116.335 0.435 RESID 47 (T): HA 2.443 2.443 4.322 -1.879 RESID 47 (T): CA 61.430 61.430 62.355 -0.925 RESID 47 (T): CB 68.990 68.990 68.421 0.569 RESID 47 (T): H 8.032 8.032 8.286 -0.254 RESID 48 (S): N 119.890 119.890 123.731 -3.841 RESID 48 (S): HA 4.071 4.071 4.550 -0.479 RESID 48 (S): CA 57.450 57.450 57.907 -0.457 RESID 48 (S): H 8.280 8.280 8.695 -0.416 RESID 49 (K): N 119.290 119.290 123.496 -4.206 RESID 49 (K): HA 4.587 4.587 4.071 0.516 RESID 49 (K): C 177.220 177.220 175.499 1.721 RESID 49 (K): CA 55.400 55.400 56.918 -1.518 RESID 49 (K): CB 31.800 31.800 31.284 0.516 RESID 49 (K): H 7.906 7.906 8.319 -0.413 RESID 50 (W): N 121.730 121.730 122.007 -0.277 RESID 50 (W): HA 4.693 4.693 4.717 -0.024 RESID 50 (W): C 175.250 175.250 176.785 -1.535 RESID 50 (W): CA 56.600 56.600 55.385 1.215 RESID 50 (W): CB 28.320 28.320 28.290 0.031 RESID 50 (W): H 7.753 7.753 8.461 -0.708 RESID 51 (N): N 126.500 126.500 127.442 -0.942 RESID 51 (N): HA 5.095 5.095 4.956 0.139 RESID 51 (N): C 175.900 175.900 175.589 0.311 RESID 51 (N): CA 52.410 52.410 53.412 -1.002 RESID 51 (N): CB 36.380 36.380 37.504 -1.124 RESID 51 (N): H 8.963 8.963 8.870 0.093 RESID 52 (T): N 118.050 118.050 117.361 0.689 RESID 52 (T): HA 4.214 4.214 4.169 0.045 RESID 52 (T): C 174.910 174.910 175.676 -0.766 RESID 52 (T): CA 69.130 69.130 66.591 2.539 RESID 52 (T): CB 68.360 68.360 69.214 -0.854 RESID 52 (T): H 7.685 7.685 8.485 -0.800 RESID 53 (D): N 122.020 122.020 120.361 1.659 RESID 53 (D): HA 4.248 4.248 4.373 -0.125 RESID 53 (D): C 178.620 178.620 177.755 0.865 RESID 53 (D): CA 58.480 58.480 57.560 0.920 RESID 53 (D): CB 40.090 40.090 40.281 -0.191 RESID 53 (D): H 8.916 8.916 8.786 0.130 RESID 54 (E): N 118.130 118.130 119.779 -1.649 RESID 54 (E): HA 3.909 3.909 4.081 -0.172 RESID 54 (E): C 179.260 179.260 178.311 0.949 RESID 54 (E): CA 59.590 59.590 59.134 0.456 RESID 54 (E): CB 30.060 30.060 29.427 0.633 RESID 54 (E): H 7.753 7.753 8.489 -0.736 RESID 55 (K): N 119.200 119.200 119.947 -0.747 RESID 55 (K): HA 4.256 4.256 4.429 -0.173 RESID 55 (K): C 179.390 179.390 179.043 0.347 RESID 55 (K): CA 57.920 57.920 58.244 -0.324 RESID 55 (K): CB 31.400 31.400 32.333 -0.933 RESID 55 (K): H 8.090 8.090 7.411 0.679 RESID 56 (V): N 116.800 116.800 115.793 1.007 RESID 56 (V): HA 3.735 3.735 3.905 -0.170 RESID 56 (V): C 177.770 177.770 177.562 0.208 RESID 56 (V): CA 65.240 65.240 65.700 -0.460 RESID 56 (V): CB 31.160 31.160 31.358 -0.198 RESID 56 (V): H 8.377 8.377 8.339 0.038 RESID 57 (K): N 125.540 125.540 121.740 3.800 RESID 57 (K): HA 4.054 4.054 4.272 -0.218 RESID 57 (K): C 178.370 178.370 178.827 -0.457 RESID 57 (K): CA 59.890 59.890 59.736 0.154 RESID 57 (K): CB 32.660 32.660 32.166 0.494 RESID 57 (K): H 8.070 8.070 7.847 0.223 RESID 58 (E): N 116.720 116.720 118.256 -1.536 RESID 58 (E): HA 4.052 4.052 4.115 -0.063 RESID 58 (E): C 177.170 177.170 178.272 -1.102 RESID 58 (E): CA 59.380 59.380 59.025 0.355 RESID 58 (E): CB 30.060 30.060 29.506 0.554 RESID 58 (E): H 7.511 7.511 7.528 -0.017 RESID 59 (L): N 115.750 115.750 116.807 -1.057 RESID 59 (L): HA 4.556 4.556 4.255 0.301 RESID 59 (L): C 177.370 177.370 178.282 -0.912 RESID 59 (L): CA 56.430 56.430 56.936 -0.506 RESID 59 (L): CB 44.990 44.990 42.827 2.163 RESID 59 (L): H 7.372 7.372 7.835 -0.463 RESID 60 (L): N 114.170 114.170 113.424 0.746 RESID 60 (L): HA 4.542 4.542 4.508 0.034 RESID 60 (L): C 177.110 177.110 175.677 1.433 RESID 60 (L): CA 54.120 54.120 53.651 0.469 RESID 60 (L): CB 45.220 45.220 42.661 2.559 RESID 60 (L): H 7.969 7.969 8.313 -0.344 RESID 61 (N): N 121.520 121.520 117.179 4.341 RESID 61 (N): HA 4.396 4.396 4.486 -0.090 RESID 61 (N): C 176.230 176.230 175.888 0.342 RESID 61 (N): CA 55.060 55.060 54.580 0.480 RESID 61 (N): CB 38.110 38.110 37.483 0.627 RESID 61 (N): H 8.829 8.829 7.834 0.995 RESID 62 (E): N 123.980 123.980 120.301 3.679 RESID 62 (E): HA 4.252 4.252 4.045 0.207 RESID 62 (E): C 177.770 177.770 178.390 -0.620 RESID 62 (E): CA 59.510 59.510 58.449 1.061 RESID 62 (E): CB 28.400 28.400 29.322 -0.922 RESID 62 (E): H 9.516 9.516 8.909 0.607 RESID 63 (K): N 118.120 118.120 120.668 -2.548 RESID 63 (K): HA 4.421 4.421 4.124 0.297 RESID 63 (K): C 176.470 176.470 177.459 -0.989 RESID 63 (K): CA 57.240 57.240 58.546 -1.306 RESID 63 (K): CB 31.950 31.950 32.288 -0.338 RESID 63 (K): H 7.821 7.821 8.177 -0.356 RESID 64 (A): N 119.880 119.880 119.866 0.014 RESID 64 (A): HA 3.947 3.947 4.862 -0.915 RESID 64 (A): C 176.280 176.280 176.864 -0.584 RESID 64 (A): CA 53.130 53.130 50.385 2.745 RESID 64 (A): CB 20.980 20.980 19.144 1.836 RESID 64 (A): H 7.764 7.764 7.441 0.323 RESID 65 (V): N 116.870 116.870 120.961 -4.091 RESID 65 (V): HA 3.733 3.733 3.849 -0.116 RESID 65 (V): C 178.430 178.430 176.303 2.127 RESID 65 (V): CA 64.980 64.980 63.743 1.236 RESID 65 (V): CB 31.640 31.640 31.374 0.266 RESID 65 (V): H 6.925 6.925 7.229 -0.304 RESID 66 (G): N 119.750 119.750 114.899 4.851 RESID 66 (G): CA 46.420 46.420 44.577 1.843 RESID 66 (G): H 9.513 9.513 8.271 1.242 RESID 67 (I): N 121.870 121.870 120.175 1.695 RESID 67 (I): HA 3.993 3.993 3.941 0.052 RESID 67 (I): C 176.960 176.960 176.334 0.626 RESID 67 (I): CA 61.990 61.990 63.876 -1.886 RESID 67 (I): H 8.067 8.067 8.084 -0.017 RESID 68 (E): N 125.190 125.190 120.655 4.535 RESID 68 (E): HA 3.700 3.700 4.095 -0.395 RESID 68 (E): C 178.240 178.240 178.326 -0.086 RESID 68 (E): CA 61.730 61.730 59.730 2.000 RESID 68 (E): CB 30.060 30.060 27.605 2.455 RESID 68 (E): H 9.761 9.761 8.791 0.970 RESID 69 (S): N 111.880 111.880 117.036 -5.156 RESID 69 (S): HA 4.170 4.170 4.279 -0.109 RESID 69 (S): C 177.070 177.070 177.016 0.054 RESID 69 (S): CA 62.260 62.260 61.566 0.694 RESID 69 (S): CB 63.030 63.030 62.335 0.695 RESID 69 (S): H 8.038 8.038 8.364 -0.326 RESID 70 (R): N 121.310 121.310 123.225 -1.915 RESID 70 (R): HA 4.176 4.176 4.176 -0.000 RESID 70 (R): C 178.090 178.090 178.746 -0.656 RESID 70 (R): CA 59.660 59.660 58.578 1.082 RESID 70 (R): H 7.245 7.245 7.693 -0.448 RESID 71 (L): N 117.950 117.950 120.068 -2.118 RESID 71 (L): HA 3.925 3.925 4.058 -0.133 RESID 71 (L): C 179.860 179.860 179.249 0.611 RESID 71 (L): CA 58.850 58.850 57.979 0.871 RESID 71 (L): CB 40.720 40.720 41.805 -1.085 RESID 71 (L): H 8.484 8.484 8.602 -0.118 RESID 72 (L): N 119.480 119.480 120.032 -0.552 RESID 72 (L): HA 3.997 3.997 4.073 -0.076 RESID 72 (L): C 179.330 179.330 178.702 0.628 RESID 72 (L): CA 58.180 58.180 58.162 0.018 RESID 72 (L): CB 41.840 41.840 41.050 0.790 RESID 72 (L): H 8.455 8.455 8.571 -0.116 RESID 73 (A): N 123.470 123.470 121.787 1.683 RESID 73 (A): HA 4.161 4.161 4.009 0.152 RESID 73 (A): C 180.980 180.980 179.800 1.180 RESID 73 (A): CA 55.750 55.750 55.067 0.683 RESID 73 (A): CB 18.480 18.480 18.260 0.220 RESID 73 (A): H 7.649 7.649 8.007 -0.358 RESID 74 (I): N 118.760 118.760 118.961 -0.201 RESID 74 (I): HA 3.294 3.294 3.728 -0.434 RESID 74 (I): C 179.130 179.130 177.724 1.406 RESID 74 (I): CA 63.890 63.890 64.780 -0.890 RESID 74 (I): H 7.796 7.796 7.976 -0.180 RESID 75 (A): N 127.070 127.070 122.555 4.515 RESID 75 (A): HA 3.838 3.838 4.042 -0.204 RESID 75 (A): C 178.840 178.840 178.964 -0.124 RESID 75 (A): CA 56.020 56.020 55.510 0.510 RESID 75 (A): CB 19.090 19.090 18.194 0.896 RESID 75 (A): H 8.895 8.895 8.473 0.422 RESID 76 (K): N 120.200 120.200 117.846 2.354 RESID 76 (K): HA 2.765 2.765 3.271 -0.506 RESID 76 (K): C 179.440 179.440 178.288 1.152 RESID 76 (K): CA 60.250 60.250 59.114 1.136 RESID 76 (K): CB 32.530 32.530 31.582 0.948 RESID 76 (K): H 8.150 8.150 8.015 0.135 RESID 77 (E): N 118.400 118.400 120.162 -1.762 RESID 77 (E): HA 4.310 4.310 4.108 0.202 RESID 77 (E): C 178.960 178.960 178.396 0.564 RESID 77 (E): CA 58.220 58.220 58.884 -0.664 RESID 77 (E): H 7.547 7.547 7.507 0.040 RESID 78 (F): N 118.020 118.020 120.838 -2.818 RESID 78 (F): HA 4.171 4.171 4.178 -0.007 RESID 78 (F): C 175.570 175.570 177.200 -1.630 RESID 78 (F): H 8.460 8.460 8.584 -0.124 RESID 79 (H): N 122.700 122.700 120.975 1.725 RESID 79 (H): HA 4.131 4.131 4.095 0.036 RESID 79 (H): CA 61.720 61.720 60.993 0.727 RESID 79 (H): H 8.349 8.349 8.746 -0.397 RESID 80 (K): N 120.920 120.920 117.779 3.141 RESID 80 (K): HA 4.146 4.146 4.263 -0.117 RESID 80 (K): C 179.530 179.530 179.321 0.209 RESID 80 (K): CA 60.480 60.480 59.489 0.991 RESID 80 (K): CB 31.070 31.070 32.314 -1.244 RESID 80 (K): H 8.256 8.256 8.203 0.053 RESID 81 (L): N 120.720 120.720 119.823 0.897 RESID 81 (L): HA 3.949 3.949 4.149 -0.200 RESID 81 (L): C 177.830 177.830 178.849 -1.019 RESID 81 (L): CA 58.980 58.980 56.956 2.024 RESID 81 (L): CB 41.280 41.280 41.988 -0.708 RESID 81 (L): H 8.337 8.337 7.727 0.610 RESID 82 (K): N 120.620 120.620 119.068 1.552 RESID 82 (K): C 177.190 177.190 178.725 -1.535 RESID 82 (K): CA 60.890 60.890 57.631 3.259 RESID 82 (K): CB 35.030 35.030 31.906 3.124 RESID 82 (K): H 8.349 8.349 8.086 0.263 RESID 83 (S): N 113.010 113.010 115.892 -2.882 RESID 83 (S): HA 3.959 3.959 4.196 -0.237 RESID 83 (S): C 175.150 175.150 176.889 -1.739 RESID 83 (S): CA 60.920 60.920 61.471 -0.551 RESID 83 (S): CB 63.390 63.390 62.663 0.727 RESID 83 (S): H 8.335 8.335 8.168 0.167 RESID 84 (V): N 120.960 120.960 120.633 0.327 RESID 84 (V): HA 3.851 3.851 3.767 0.084 RESID 84 (V): C 178.670 178.670 176.607 2.063 RESID 84 (V): CA 65.280 65.280 65.812 -0.532 RESID 84 (V): H 7.762 7.762 7.413 0.349 RESID 85 (L): N 118.800 118.800 117.056 1.744 RESID 85 (L): HA 4.038 4.038 4.327 -0.289 RESID 85 (L): C 177.110 177.110 175.595 1.515 RESID 85 (L): CA 58.480 58.480 54.889 3.591 RESID 85 (L): CB 45.770 45.770 42.477 3.292 RESID 85 (L): H 8.195 8.195 7.266 0.929 RESID 86 (C): N 115.230 115.230 117.625 -2.395 RESID 86 (C): HA 5.066 5.066 5.161 -0.095 RESID 86 (C): C 174.420 174.420 174.426 -0.006 RESID 86 (C): CA 58.950 58.950 58.100 0.850 RESID 86 (C): CB 30.140 30.140 30.840 -0.700 RESID 86 (C): H 8.461 8.461 7.678 0.783 RESID 87 (T): N 116.950 116.950 120.718 -3.768 RESID 87 (T): HA 3.916 3.916 4.301 -0.385 RESID 87 (T): C 175.890 175.890 175.501 0.389 RESID 87 (T): CA 62.800 62.800 64.257 -1.457 RESID 87 (T): CB 69.470 69.470 68.710 0.760 RESID 87 (T): H 8.118 8.118 8.789 -0.671 RESID 88 (G): N 111.400 111.400 114.860 -3.460 RESID 88 (G): C 174.280 174.280 173.844 0.436 RESID 88 (G): CA 46.500 46.500 45.240 1.260 RESID 88 (G): H 8.699 8.699 8.693 0.006 RESID 89 (V): N 121.000 121.000 119.711 1.289 RESID 89 (V): HA 4.108 4.108 4.170 -0.062 RESID 89 (V): C 175.190 175.190 175.206 -0.016 RESID 89 (V): CA 61.690 61.690 61.184 0.506 RESID 89 (V): CB 33.530 33.530 33.176 0.354 RESID 89 (V): H 7.719 7.719 7.494 0.225 RESID 90 (N): N 127.350 127.350 123.536 3.814 RESID 90 (N): HA 4.699 4.699 4.855 -0.156 RESID 90 (N): C 175.920 175.920 175.967 -0.047 RESID 90 (N): CA 53.480 53.480 53.061 0.419 RESID 90 (N): CB 39.140 39.140 39.664 -0.524 RESID 90 (N): H 8.694 8.694 8.611 0.083 RESID 91 (E): N 125.380 125.380 119.941 5.439 RESID 91 (E): HA 4.005 4.005 4.365 -0.360 RESID 91 (E): C 177.050 177.050 175.341 1.709 RESID 91 (E): CA 60.190 60.190 56.836 3.354 RESID 91 (E): H 8.954 8.954 8.745 0.209 RESID 92 (T): N 115.220 115.220 114.410 0.810 RESID 92 (T): HA 3.997 3.997 4.783 -0.786 RESID 92 (T): H 8.242 8.242 7.697 0.545 RESID 93 (P): HA 4.536 4.536 4.635 -0.099 RESID 93 (P): C 175.490 175.490 176.157 -0.667 RESID 93 (P): CA 62.030 62.030 62.165 -0.135 RESID 93 (P): CB 32.660 32.660 32.565 0.095 RESID 94 (A): N 121.640 121.640 121.232 0.408 RESID 94 (A): HA 3.806 3.806 4.302 -0.496 RESID 94 (A): C 177.410 177.410 177.507 -0.097 RESID 94 (A): CA 54.370 54.370 52.819 1.551 RESID 94 (A): CB 19.000 19.000 19.364 -0.364 RESID 94 (A): H 8.323 8.323 8.259 0.064 RESID 95 (H): N 113.670 113.670 117.568 -3.898 RESID 95 (H): HA 4.699 4.699 4.567 0.132 RESID 95 (H): C 171.290 171.290 173.026 -1.736 RESID 95 (H): CA 54.460 54.460 54.884 -0.424 RESID 95 (H): CB 31.320 31.320 28.384 2.936 RESID 95 (H): H 7.577 7.577 7.888 -0.311 RESID 96 (V): N 117.190 117.190 123.191 -6.001 RESID 96 (V): HA 4.123 4.123 4.158 -0.035 RESID 96 (V): C 176.040 176.040 174.007 2.033 RESID 96 (V): CA 60.450 60.450 59.514 0.937 RESID 96 (V): CB 34.480 34.480 34.031 0.449 RESID 96 (V): H 7.685 7.685 7.704 -0.019 RESID 97 (A): N 131.340 131.340 129.987 1.353 RESID 97 (A): HA 4.276 4.276 4.370 -0.094 RESID 97 (A): C 176.900 176.900 176.304 0.596 RESID 97 (A): CA 52.920 52.920 51.896 1.024 RESID 97 (A): CB 20.820 20.820 20.070 0.750 RESID 97 (A): H 8.716 8.716 8.423 0.293 RESID 98 (N): N 114.170 114.170 117.406 -3.236 RESID 98 (N): HA 4.807 4.807 4.744 0.063 RESID 98 (N): C 174.340 174.340 173.874 0.466 RESID 98 (N): CA 52.190 52.190 53.232 -1.042 RESID 98 (N): CB 38.980 38.980 39.421 -0.441 RESID 98 (N): H 7.940 7.940 8.457 -0.517 RESID 99 (R): N 116.590 116.590 119.568 -2.978 RESID 99 (R): HA 4.906 4.906 4.571 0.335 RESID 99 (R): C 174.680 174.680 173.961 0.719 RESID 99 (R): CA 53.520 53.520 54.687 -1.167 RESID 99 (R): CB 29.430 29.430 32.325 -2.894 RESID 99 (R): H 7.399 7.399 7.914 -0.515 RESID 100 (V): N 120.070 120.070 123.534 -3.464 RESID 100 (V): HA 4.327 4.327 4.586 -0.259 RESID 100 (V): C 173.720 173.720 175.812 -2.092 RESID 100 (V): CA 61.390 61.390 61.026 0.364 RESID 100 (V): CB 29.110 29.110 34.104 -4.994 RESID 100 (V): H 9.373 9.373 8.801 0.572 RESID 101 (S): N 125.790 125.790 123.800 1.990 RESID 101 (S): HA 2.919 2.919 4.751 -1.832 RESID 101 (S): CA 57.280 57.280 57.547 -0.268 RESID 101 (S): H 8.973 8.973 8.470 0.503 RESID 102 (P): C 178.090 178.090 178.587 -0.497 RESID 102 (P): CA 66.350 66.350 66.036 0.314 RESID 102 (P): CB 31.800 31.800 31.841 -0.041 RESID 103 (G): N 102.700 102.700 105.388 -2.688 RESID 103 (G): C 177.150 177.150 175.682 1.468 RESID 103 (G): CA 47.060 47.060 46.985 0.075 RESID 103 (G): H 8.323 8.323 8.507 -0.184 RESID 104 (D): N 122.030 122.030 123.205 -1.175 RESID 104 (D): HA 4.561 4.561 4.639 -0.078 RESID 104 (D): C 178.220 178.220 178.672 -0.452 RESID 104 (D): CA 57.240 57.240 57.345 -0.105 RESID 104 (D): CB 40.480 40.480 40.437 0.043 RESID 104 (D): H 7.441 7.441 8.246 -0.805 RESID 105 (A): N 123.060 123.060 123.048 0.012 RESID 105 (A): HA 3.822 3.822 4.160 -0.338 RESID 105 (A): C 178.600 178.600 179.589 -0.989 RESID 105 (A): CA 55.960 55.960 55.459 0.501 RESID 105 (A): CB 19.240 19.240 18.679 0.561 RESID 105 (A): H 8.679 8.679 8.517 0.162 RESID 106 (I): N 115.380 115.380 114.670 0.710 RESID 106 (I): HA 3.677 3.677 3.834 -0.157 RESID 106 (I): C 177.980 177.980 177.840 0.140 RESID 106 (I): CA 64.510 64.510 63.760 0.750 RESID 106 (I): CB 36.770 36.770 37.330 -0.559 RESID 106 (I): H 7.525 7.525 7.986 -0.461 RESID 107 (S): N 114.190 114.190 117.345 -3.155 RESID 107 (S): HA 4.211 4.211 4.169 0.042 RESID 107 (S): C 176.550 176.550 176.526 0.024 RESID 107 (S): CA 63.310 63.310 62.619 0.691 RESID 107 (S): CB 63.860 63.860 63.177 0.683 RESID 107 (S): H 7.823 7.823 7.613 0.210 RESID 108 (M): N 121.050 121.050 122.206 -1.156 RESID 108 (M): HA 4.034 4.034 4.288 -0.254 RESID 108 (M): C 174.960 174.960 178.134 -3.174 RESID 108 (M): CA 60.880 60.880 59.986 0.894 RESID 108 (M): H 9.214 9.214 8.490 0.724 RESID 109 (L): N 117.910 117.910 120.263 -2.353 RESID 109 (L): HA 3.839 3.839 3.808 0.031 RESID 109 (L): C 178.280 178.280 178.899 -0.619 RESID 109 (L): CA 58.950 58.950 58.040 0.910 RESID 109 (L): H 7.973 7.973 8.409 -0.436 RESID 110 (Y): N 115.370 115.370 118.239 -2.869 RESID 110 (Y): HA 4.155 4.155 4.181 -0.026 RESID 110 (Y): C 178.640 178.640 178.957 -0.317 RESID 110 (Y): CA 61.950 61.950 61.779 0.171 RESID 110 (Y): CB 38.900 38.900 38.205 0.695 RESID 110 (Y): H 7.288 7.288 7.654 -0.366 RESID 111 (V): N 120.060 120.060 119.906 0.154 RESID 111 (V): HA 3.593 3.593 3.523 0.070 RESID 111 (V): C 178.350 178.350 177.619 0.731 RESID 111 (V): CA 66.520 66.520 67.037 -0.517 RESID 111 (V): CB 32.270 32.270 31.604 0.666 RESID 111 (V): H 8.456 8.456 8.364 0.092 RESID 112 (L): N 118.770 118.770 120.109 -1.339 RESID 112 (L): HA 4.059 4.059 4.051 0.008 RESID 112 (L): C 178.730 178.730 179.742 -1.012 RESID 112 (L): CA 58.610 58.610 57.524 1.086 RESID 112 (L): CB 40.560 40.560 41.529 -0.969 RESID 112 (L): H 8.758 8.758 8.448 0.310 RESID 113 (S): N 114.190 114.190 115.336 -1.146 RESID 113 (S): HA 4.299 4.299 4.168 0.131 RESID 113 (S): C 176.870 176.870 176.697 0.173 RESID 113 (S): CA 62.330 62.330 61.436 0.894 RESID 113 (S): CB 63.070 63.070 63.108 -0.038 RESID 113 (S): H 7.437 7.437 8.005 -0.568 RESID 114 (I): N 123.670 123.670 123.899 -0.229 RESID 114 (I): HA 3.950 3.950 3.874 0.076 RESID 114 (I): C 178.540 178.540 178.075 0.465 RESID 114 (I): CA 64.430 64.430 63.403 1.027 RESID 114 (I): CB 38.430 38.430 36.984 1.446 RESID 114 (I): H 7.482 7.482 8.439 -0.957 RESID 115 (T): N 119.290 119.290 113.125 6.165 RESID 115 (T): HA 3.925 3.925 3.993 -0.068 RESID 115 (T): C 177.240 177.240 176.381 0.859 RESID 115 (T): CA 67.550 67.550 66.675 0.875 RESID 115 (T): CB 68.280 68.280 68.564 -0.284 RESID 115 (T): H 9.013 9.013 8.727 0.286 RESID 116 (H): N 119.810 119.810 121.976 -2.166 RESID 116 (H): HA 3.936 3.936 4.303 -0.367 RESID 116 (H): C 178.130 178.130 177.534 0.596 RESID 116 (H): CA 62.540 62.540 60.539 2.001 RESID 116 (H): CB 31.640 31.640 30.023 1.617 RESID 116 (H): H 8.942 8.942 8.126 0.816 RESID 117 (R): N 121.200 121.200 118.961 2.239 RESID 117 (R): HA 4.114 4.114 4.215 -0.101 RESID 117 (R): C 179.800 179.800 178.752 1.048 RESID 117 (R): CA 60.230 60.230 59.982 0.248 RESID 117 (R): CB 30.610 30.610 30.502 0.108 RESID 117 (R): H 7.455 7.455 8.307 -0.852 RESID 118 (E): N 119.840 119.840 120.951 -1.111 RESID 118 (E): HA 4.472 4.472 4.417 0.055 RESID 118 (E): C 180.390 180.390 178.978 1.412 RESID 118 (E): CA 59.340 59.340 59.172 0.168 RESID 118 (E): CB 31.400 31.400 28.978 2.422 RESID 118 (E): H 8.416 8.416 8.251 0.165 RESID 119 (L): N 119.370 119.370 121.850 -2.480 RESID 119 (L): HA 4.123 4.123 4.090 0.033 RESID 119 (L): C 178.920 178.920 178.675 0.245 RESID 119 (L): CA 57.450 57.450 58.230 -0.780 RESID 119 (L): CB 42.380 42.380 41.961 0.419 RESID 119 (L): H 9.099 9.099 8.513 0.586 RESID 120 (S): N 117.210 117.210 114.281 2.929 RESID 120 (S): HA 3.967 3.967 4.042 -0.075 RESID 120 (S): C 176.280 176.280 177.057 -0.777 RESID 120 (S): CA 63.140 63.140 62.151 0.988 RESID 120 (S): CB 62.600 62.600 62.327 0.273 RESID 120 (S): H 8.267 8.267 8.549 -0.282 RESID 121 (S): N 118.370 118.370 119.812 -1.442 RESID 121 (S): HA 4.296 4.296 4.241 0.055 RESID 121 (S): C 177.070 177.070 176.265 0.805 RESID 121 (S): CA 61.990 61.990 62.064 -0.074 RESID 121 (S): CB 62.990 62.990 63.058 -0.068 RESID 121 (S): H 7.787 7.787 7.922 -0.135 RESID 122 (L): N 123.680 123.680 123.033 0.647 RESID 122 (L): HA 3.182 3.182 2.972 0.210 RESID 122 (L): C 176.810 176.810 177.459 -0.649 RESID 122 (L): CA 57.710 57.710 57.777 -0.067 RESID 122 (L): H 7.920 7.920 8.530 -0.610 RESID 123 (K): N 119.980 119.980 119.149 0.831 RESID 123 (K): HA 3.602 3.602 3.732 -0.130 RESID 123 (K): C 178.330 178.330 178.323 0.007 RESID 123 (K): CA 60.490 60.490 60.103 0.387 RESID 123 (K): CB 32.270 32.270 32.209 0.061 RESID 123 (K): H 8.237 8.237 8.159 0.078 RESID 124 (N): N 116.180 116.180 117.338 -1.158 RESID 124 (N): HA 4.335 4.335 4.309 0.026 RESID 124 (N): C 177.770 177.770 177.514 0.256 RESID 124 (N): CA 56.260 56.260 56.468 -0.208 RESID 124 (N): CB 38.270 38.270 38.371 -0.101 RESID 124 (N): H 7.324 7.324 8.132 -0.808 RESID 125 (K): N 122.150 122.150 119.574 2.576 RESID 125 (K): HA 3.350 3.350 3.503 -0.153 RESID 125 (K): C 177.200 177.200 177.506 -0.306 RESID 125 (K): CA 56.940 56.940 57.342 -0.402 RESID 125 (K): CB 29.510 29.510 31.460 -1.950 RESID 125 (K): H 7.732 7.732 7.655 0.077 RESID 126 (I): N 118.400 118.400 121.601 -3.201 RESID 126 (I): HA 3.566 3.566 3.080 0.486 RESID 126 (I): C 177.540 177.540 177.470 0.070 RESID 126 (I): CA 66.310 66.310 65.252 1.058 RESID 126 (I): CB 37.800 37.800 37.593 0.207 RESID 126 (I): H 8.116 8.116 8.006 0.110 RESID 127 (D): N 117.970 117.970 117.829 0.141 RESID 127 (D): HA 4.296 4.296 4.261 0.035 RESID 127 (D): C 178.620 178.620 178.586 0.034 RESID 127 (D): CA 58.100 58.100 57.658 0.442 RESID 127 (D): CB 40.640 40.640 40.201 0.439 RESID 127 (D): H 7.191 7.191 8.287 -1.096 RESID 128 (E): N 119.560 119.560 120.655 -1.095 RESID 128 (E): HA 3.935 3.935 4.046 -0.111 RESID 128 (E): C 180.480 180.480 178.759 1.721 RESID 128 (E): CA 59.640 59.640 58.792 0.848 RESID 128 (E): CB 29.740 29.740 29.533 0.207 RESID 128 (E): H 7.245 7.245 7.213 0.032 RESID 129 (W): N 123.190 123.190 118.970 4.220 RESID 129 (W): HA 4.580 4.580 4.577 0.003 RESID 129 (W): C 179.350 179.350 177.939 1.411 RESID 129 (W): CA 58.610 58.610 57.397 1.213 RESID 129 (W): CB 29.980 29.980 28.871 1.109 RESID 129 (W): H 8.934 8.934 7.345 1.589 RESID 130 (K): N 118.150 118.150 120.314 -2.164 RESID 130 (K): HA 4.080 4.080 4.161 -0.081 RESID 130 (K): C 177.430 177.430 177.203 0.227 RESID 130 (K): CA 59.080 59.080 58.018 1.062 RESID 130 (K): CB 33.380 33.380 32.119 1.261 RESID 130 (K): H 8.694 8.694 8.121 0.573 RESID 131 (K): N 116.980 116.980 117.702 -0.722 RESID 131 (K): HA 4.200 4.200 4.171 0.029 RESID 131 (K): C 177.070 177.070 177.129 -0.059 RESID 131 (K): CA 57.370 57.370 56.469 0.901 RESID 131 (K): CB 33.300 33.300 32.753 0.547 RESID 131 (K): H 7.432 7.432 7.494 -0.062 RESID 132 (V): N 120.920 120.920 119.446 1.474 RESID 132 (V): HA 3.828 3.828 3.908 -0.080 RESID 132 (V): C 176.230 176.230 175.648 0.582 RESID 132 (V): CA 64.850 64.850 63.709 1.141 RESID 132 (V): CB 31.480 31.480 32.146 -0.666 RESID 132 (V): H 7.242 7.242 7.271 -0.029 RESID 133 (K): N 128.310 128.310 125.181 3.129 RESID 133 (K): HA 4.469 4.469 4.661 -0.192 RESID 133 (K): C 175.720 175.720 174.757 0.963 RESID 133 (K): CA 55.360 55.360 53.899 1.461 RESID 133 (K): CB 34.720 34.720 34.825 -0.105 RESID 133 (K): H 8.297 8.297 8.295 0.002 RESID 134 (A): N 123.150 123.150 123.784 -0.634 RESID 134 (A): HA 4.317 4.317 4.663 -0.346 RESID 134 (A): C 178.010 178.010 176.889 1.121 RESID 134 (A): CA 52.450 52.450 52.402 0.048 RESID 134 (A): CB 19.480 19.480 18.419 1.061 RESID 134 (A): H 8.215 8.215 8.408 -0.193 RESID 135 (S): N 114.370 114.370 121.133 -6.763 RESID 135 (S): HA 4.698 4.698 4.664 0.034 RESID 135 (S): C 175.360 175.360 175.493 -0.133 RESID 135 (S): CA 57.670 57.670 56.878 0.792 RESID 135 (S): CB 65.200 65.200 65.624 -0.424 RESID 135 (S): H 8.192 8.192 8.839 -0.647 RESID 136 (E): N 122.860 122.860 124.635 -1.775 RESID 136 (E): C 176.560 176.560 176.718 -0.158 RESID 136 (E): CA 58.390 58.390 58.946 -0.556 RESID 136 (E): CB 29.580 29.580 29.052 0.528 RESID 136 (E): H 8.856 8.856 9.010 -0.154 RESID 137 (D): N 118.310 118.310 119.294 -0.984 RESID 137 (D): HA 4.525 4.525 4.472 0.053 RESID 137 (D): C 176.900 176.900 177.031 -0.131 RESID 137 (D): CA 54.290 54.290 54.557 -0.267 RESID 137 (D): CB 40.480 40.480 41.228 -0.748 RESID 137 (D): H 8.138 8.138 7.835 0.303 RESID 138 (G): N 108.170 108.170 106.041 2.129 RESID 138 (G): C 174.940 174.940 174.386 0.554 RESID 138 (G): CA 45.560 45.560 44.777 0.783 RESID 138 (G): H 8.027 8.027 7.867 0.160 RESID 139 (T): N 117.720 117.720 119.549 -1.829 RESID 139 (T): HA 4.135 4.135 4.564 -0.429 RESID 139 (T): C 174.380 174.380 173.899 0.481 RESID 139 (T): CA 64.600 64.600 62.346 2.254 RESID 139 (T): CB 69.550 69.550 69.237 0.312 RESID 139 (T): H 8.009 8.009 7.670 0.339 RESID 140 (K): N 125.620 125.620 125.981 -0.361 RESID 140 (K): HA 4.642 4.642 4.553 0.088 RESID 140 (K): C 177.190 177.190 175.716 1.474 RESID 140 (K): CA 55.230 55.230 54.645 0.585 RESID 140 (K): CB 35.030 35.030 33.797 1.233 RESID 140 (K): H 8.477 8.477 8.419 0.058 RESID 141 (V): N 116.850 116.850 116.962 -0.112 RESID 141 (V): HA 3.924 3.924 4.125 -0.201 RESID 141 (V): C 175.620 175.620 175.450 0.170 RESID 141 (V): CA 62.590 62.590 62.568 0.022 RESID 141 (V): H 7.985 7.985 8.140 -0.155 RESID 142 (I): N 123.310 123.310 127.993 -4.683 RESID 142 (I): HA 3.865 3.865 4.297 -0.432 RESID 142 (I): C 175.660 175.660 175.521 0.139 RESID 142 (I): CA 62.330 62.330 61.182 1.148 RESID 142 (I): H 8.395 8.395 8.558 -0.163 RESID 143 (Q): N 126.470 126.470 123.625 2.845 RESID 143 (Q): HA 4.395 4.395 4.478 -0.083 RESID 143 (Q): C 176.640 176.640 175.873 0.767 RESID 143 (Q): CA 57.280 57.280 55.211 2.069 RESID 143 (Q): CB 31.010 31.010 30.572 0.438 RESID 143 (Q): H 9.309 9.309 8.413 0.896 RESID 144 (N): N 112.670 112.670 119.283 -6.613 RESID 144 (N): HA 4.832 4.832 5.228 -0.396 RESID 144 (N): C 174.980 174.980 174.953 0.027 RESID 144 (N): CA 52.450 52.450 52.361 0.089 RESID 144 (N): CB 40.720 40.720 42.367 -1.647 RESID 144 (N): H 7.606 7.606 9.024 -1.418 RESID 145 (I): N 109.260 109.260 122.525 -13.265 RESID 145 (I): HA 3.993 3.993 3.597 0.396 RESID 145 (I): C 175.850 175.850 174.440 1.410 RESID 145 (I): CA 64.080 64.080 64.117 -0.037 RESID 145 (I): CB 35.110 35.110 38.109 -2.999 RESID 145 (I): H 7.717 7.717 8.204 -0.487 RESID 146 (K): N 118.050 118.050 114.424 3.626 RESID 146 (K): HA 3.994 3.994 4.268 -0.274 RESID 146 (K): C 176.360 176.360 175.931 0.429 RESID 146 (K): CA 57.150 57.150 54.169 2.981 RESID 146 (K): CB 31.010 31.010 30.838 0.172 RESID 146 (K): H 8.012 8.012 7.740 0.272 RESID 147 (D): N 122.790 122.790 123.042 -0.252 RESID 147 (D): HA 4.306 4.306 4.613 -0.307 RESID 147 (D): C 176.450 176.450 176.996 -0.546 RESID 147 (D): CA 55.230 55.230 54.570 0.660 RESID 147 (D): CB 44.120 44.120 42.864 1.256 RESID 147 (D): H 7.182 7.182 7.491 -0.309 RESID 148 (D): N 128.410 128.410 121.259 7.151 RESID 148 (D): HA 4.451 4.451 4.255 0.196 RESID 148 (D): C 177.980 177.980 177.901 0.079 RESID 148 (D): CA 57.750 57.750 57.636 0.114 RESID 148 (D): CB 41.120 41.120 40.715 0.405 RESID 148 (D): H 8.927 8.927 8.787 0.140 RESID 149 (R): N 117.420 117.420 119.000 -1.580 RESID 149 (R): HA 4.162 4.162 4.103 0.059 RESID 149 (R): C 177.710 177.710 177.870 -0.160 RESID 149 (R): CA 58.690 58.690 58.420 0.270 RESID 149 (R): H 9.733 9.733 8.265 1.468 RESID 150 (T): N 107.520 107.520 116.077 -8.557 RESID 150 (T): HA 4.094 4.094 3.594 0.500 RESID 150 (T): C 177.170 177.170 176.617 0.553 RESID 150 (T): CA 62.160 62.160 65.849 -3.689 RESID 150 (T): CB 69.940 69.940 68.078 1.862 RESID 150 (T): H 7.688 7.688 7.127 0.561 RESID 151 (N): N 121.660 121.660 120.712 0.948 RESID 151 (N): HA 4.522 4.522 4.579 -0.057 RESID 151 (N): C 177.520 177.520 177.591 -0.071 RESID 151 (N): CA 57.620 57.620 56.330 1.290 RESID 151 (N): CB 38.350 38.350 38.236 0.114 RESID 151 (N): H 8.717 8.717 8.658 0.059 RESID 152 (T): N 112.410 112.410 117.235 -4.825 RESID 152 (T): HA 3.988 3.988 4.059 -0.071 RESID 152 (T): C 177.340 177.340 176.230 1.110 RESID 152 (T): CA 65.410 65.410 67.480 -2.070 RESID 152 (T): CB 68.280 68.280 68.664 -0.384 RESID 152 (T): H 7.823 7.823 7.832 -0.009 RESID 153 (W): N 124.340 124.340 123.779 0.561 RESID 153 (W): HA 4.267 4.267 4.373 -0.106 RESID 153 (W): CA 63.010 63.010 61.324 1.686 RESID 153 (W): H 8.072 8.072 7.655 0.417 RESID 154 (F): N 118.820 118.820 118.592 0.228 RESID 154 (F): HA 4.238 4.238 3.923 0.315 RESID 154 (F): C 178.960 178.960 178.055 0.905 RESID 154 (F): CA 64.680 64.680 62.380 2.300 RESID 154 (F): H 7.802 7.802 8.645 -0.843 RESID 155 (V): N 124.010 124.010 117.178 6.832 RESID 155 (V): HA 4.605 4.605 4.240 0.365 RESID 155 (V): C 180.440 180.440 178.632 1.808 RESID 155 (V): CA 66.270 66.270 65.437 0.833 RESID 155 (V): H 8.699 8.699 8.682 0.017 RESID 156 (A): N 121.800 121.800 123.649 -1.849 RESID 156 (A): HA 4.156 4.156 4.010 0.146 RESID 156 (A): C 178.070 178.070 179.055 -0.985 RESID 156 (A): CA 54.200 54.200 54.746 -0.546 RESID 156 (A): CB 18.210 18.210 18.517 -0.307 RESID 156 (A): H 7.984 7.984 7.696 0.288 RESID 157 (H): N 113.440 113.440 114.807 -1.367 RESID 157 (H): HA 4.685 4.685 4.378 0.307 RESID 157 (H): C 173.010 173.010 175.368 -2.358 RESID 157 (H): CA 56.900 56.900 55.984 0.916 RESID 157 (H): CB 28.210 28.210 29.845 -1.635 RESID 157 (H): H 7.391 7.391 7.772 -0.381 RESID 158 (G): N 104.180 104.180 106.094 -1.914 RESID 158 (G): C 174.420 174.420 174.024 0.396 RESID 158 (G): CA 46.030 46.030 45.200 0.830 RESID 158 (G): H 7.648 7.648 7.909 -0.261 RESID 159 (F): N 118.540 118.540 122.173 -3.633 RESID 159 (F): HA 4.599 4.599 4.591 0.008 RESID 159 (F): C 175.080 175.080 175.955 -0.875 RESID 159 (F): CA 57.750 57.750 57.974 -0.224 RESID 159 (F): CB 40.400 40.400 37.760 2.640 RESID 159 (F): H 8.313 8.313 8.446 -0.133 RESID 160 (K): N 120.730 120.730 125.483 -4.753 RESID 160 (K): HA 4.686 4.686 4.346 0.340 RESID 160 (K): C 178.230 178.230 177.793 0.437 RESID 160 (K): CA 55.060 55.060 56.033 -0.973 RESID 160 (K): CB 33.530 33.530 33.344 0.186 RESID 160 (K): H 9.017 9.017 8.491 0.526 RESID 161 (V): N 124.990 124.990 120.669 4.321 RESID 161 (V): HA 3.468 3.468 3.790 -0.322 RESID 161 (V): C 178.090 178.090 176.827 1.263 RESID 161 (V): CA 67.460 67.460 65.341 2.119 RESID 161 (V): CB 31.320 31.320 31.825 -0.505 RESID 161 (V): H 8.701 8.701 8.617 0.084 RESID 162 (A): N 118.140 118.140 118.768 -0.628 RESID 162 (A): HA 4.194 4.194 4.267 -0.073 RESID 162 (A): C 178.640 178.640 177.891 0.749 RESID 162 (A): CA 54.250 54.250 53.430 0.820 RESID 162 (A): CB 19.160 19.160 18.584 0.576 RESID 162 (A): H 8.482 8.482 7.864 0.618 RESID 163 (E): N 115.120 115.120 116.683 -1.563 RESID 163 (E): HA 4.454 4.454 4.447 0.007 RESID 163 (E): C 176.110 176.110 176.987 -0.877 RESID 163 (E): CA 55.570 55.570 57.077 -1.507 RESID 163 (E): CB 30.690 30.690 31.232 -0.542 RESID 163 (E): H 7.622 7.622 7.976 -0.354 RESID 164 (L): N 121.040 121.040 117.258 3.782 RESID 164 (L): HA 5.020 5.020 4.884 0.136 RESID 164 (L): C 177.940 177.940 176.484 1.456 RESID 164 (L): CA 54.160 54.160 54.560 -0.400 RESID 164 (L): CB 42.850 42.850 42.520 0.330 RESID 164 (L): H 7.340 7.340 7.683 -0.343 RESID 165 (N): N 120.320 120.320 119.466 0.854 RESID 165 (N): HA 4.587 4.587 4.991 -0.404 RESID 165 (N): C 176.750 176.750 174.032 2.718 RESID 165 (N): CA 52.190 52.190 51.449 0.741 RESID 165 (N): CB 39.690 39.690 41.877 -2.187 RESID 165 (N): H 8.419 8.419 8.902 -0.483 RESID 166 (D): N 120.010 120.010 123.058 -3.048 RESID 166 (D): HA 4.435 4.435 4.519 -0.084 RESID 166 (D): C 175.620 175.620 174.473 1.147 RESID 166 (D): CA 53.350 53.350 54.248 -0.898 RESID 166 (D): CB 38.900 38.900 39.822 -0.922 RESID 166 (D): H 8.299 8.299 8.409 -0.110 RESID 167 (V): N 121.580 121.580 121.642 -0.062 RESID 167 (V): HA 4.220 4.220 4.378 -0.158 RESID 167 (V): C 175.530 175.530 175.146 0.384 RESID 167 (V): CA 61.520 61.520 59.880 1.640 RESID 167 (V): CB 33.930 33.930 35.692 -1.762 RESID 167 (V): H 7.361 7.361 7.714 -0.353 RESID 168 (T): N 116.400 116.400 116.276 0.124 RESID 168 (T): HA 4.816 4.816 4.861 -0.045 RESID 168 (T): C 175.570 175.570 175.904 -0.334 RESID 168 (T): CA 61.430 61.430 61.110 0.320 RESID 168 (T): CB 70.970 70.970 69.971 0.999 RESID 168 (T): H 8.142 8.142 8.448 -0.306 RESID 169 (L): N 118.800 118.800 124.967 -6.167 RESID 169 (L): HA 3.944 3.944 4.036 -0.092 RESID 169 (L): C 179.070 179.070 178.356 0.714 RESID 169 (L): CA 58.440 58.440 58.471 -0.031 RESID 169 (L): CB 41.120 41.120 41.370 -0.250 RESID 169 (L): H 8.237 8.237 9.052 -0.815 RESID 170 (E): N 116.560 116.560 118.242 -1.682 RESID 170 (E): HA 4.010 4.010 4.014 -0.004 RESID 170 (E): C 178.900 178.900 178.540 0.360 RESID 170 (E): CA 59.810 59.810 59.087 0.723 RESID 170 (E): CB 29.510 29.510 28.424 1.087 RESID 170 (E): H 8.474 8.474 8.698 -0.224 RESID 171 (K): N 120.690 120.690 121.145 -0.455 RESID 171 (K): HA 4.136 4.136 4.367 -0.231 RESID 171 (K): C 178.920 178.920 178.511 0.409 RESID 171 (K): CA 59.080 59.080 57.433 1.647 RESID 171 (K): H 7.684 7.684 7.508 0.176 RESID 172 (L): N 118.480 118.480 120.236 -1.756 RESID 172 (L): HA 3.951 3.951 3.892 0.059 RESID 172 (L): C 177.940 177.940 178.684 -0.744 RESID 172 (L): CA 58.520 58.520 58.382 0.138 RESID 172 (L): CB 41.830 41.830 41.632 0.198 RESID 172 (L): H 8.138 8.138 8.480 -0.342 RESID 173 (A): N 118.900 118.900 120.428 -1.528 RESID 173 (A): HA 3.817 3.817 3.926 -0.109 RESID 173 (A): C 180.050 180.050 179.368 0.682 RESID 173 (A): CA 55.870 55.870 55.528 0.342 RESID 173 (A): CB 18.610 18.610 18.333 0.277 RESID 173 (A): H 8.739 8.739 8.499 0.240 RESID 174 (T): N 113.320 113.320 112.559 0.761 RESID 174 (T): HA 3.968 3.968 4.073 -0.105 RESID 174 (T): C 176.300 176.300 176.777 -0.477 RESID 174 (T): CA 67.080 67.080 65.679 1.401 RESID 174 (T): CB 69.390 69.390 68.515 0.875 RESID 174 (T): H 7.603 7.603 7.559 0.044 RESID 175 (V): N 119.380 119.380 122.767 -3.387 RESID 175 (V): HA 3.965 3.965 3.786 0.179 RESID 175 (V): C 177.960 177.960 178.112 -0.152 RESID 175 (V): CA 66.010 66.010 66.265 -0.255 RESID 175 (V): CB 31.560 31.560 30.904 0.656 RESID 175 (V): H 7.558 7.558 7.951 -0.393 RESID 176 (V): N 119.720 119.720 120.694 -0.974 RESID 176 (V): HA 3.529 3.529 3.641 -0.112 RESID 176 (V): C 178.030 178.030 177.980 0.050 RESID 176 (V): CA 67.980 67.980 66.964 1.016 RESID 176 (V): CB 31.010 31.010 30.686 0.324 RESID 176 (V): H 8.583 8.583 8.671 -0.088 RESID 177 (N): N 117.380 117.380 118.618 -1.238 RESID 177 (N): HA 4.364 4.364 4.345 0.019 RESID 177 (N): C 178.070 178.070 177.277 0.793 RESID 177 (N): CA 57.030 57.030 57.135 -0.105 RESID 177 (N): CB 38.820 38.820 38.523 0.297 RESID 177 (N): H 8.386 8.386 8.410 -0.024 RESID 178 (E): N 118.920 118.920 120.911 -1.991 RESID 178 (E): HA 3.962 3.962 4.142 -0.180 RESID 178 (E): C 177.660 177.660 178.675 -1.015 RESID 178 (E): CA 59.340 59.340 59.243 0.097 RESID 178 (E): CB 29.660 29.660 29.731 -0.071 RESID 178 (E): H 7.940 7.940 7.642 0.298 RESID 179 (L): N 118.680 118.680 118.360 0.320 RESID 179 (L): HA 4.425 4.425 4.197 0.228 RESID 179 (L): C 178.540 178.540 179.444 -0.904 RESID 179 (L): CA 58.390 58.390 57.513 0.877 RESID 179 (L): CB 43.170 43.170 42.413 0.757 RESID 179 (L): H 7.505 7.505 7.952 -0.447 RESID 180 (V): N 114.380 114.380 117.216 -2.836 RESID 180 (V): HA 3.788 3.788 4.046 -0.258 RESID 180 (V): C 176.770 176.770 176.558 0.212 RESID 180 (V): CA 66.350 66.350 63.948 2.402 RESID 180 (V): CB 31.950 31.950 32.272 -0.322 RESID 180 (V): H 8.500 8.500 8.431 0.069 RESID 181 (S): N 111.600 111.600 113.843 -2.243 RESID 181 (S): HA 4.649 4.649 4.497 0.152 RESID 181 (S): C 172.870 172.870 174.035 -1.165 RESID 181 (S): CA 57.410 57.410 58.468 -1.058 RESID 181 (S): CB 63.940 63.940 63.516 0.424 RESID 181 (S): H 7.719 7.719 7.529 0.190 RESID 182 (H): N 124.590 124.590 123.333 1.257 RESID 182 (H): HA 4.144 4.144 4.586 -0.442 RESID 182 (H): C 177.890 177.890 175.912 1.978 RESID 182 (H): CA 59.040 59.040 56.846 2.194 RESID 182 (H): CB 31.950 31.950 31.228 0.722 RESID 182 (H): H 7.181 7.181 7.490 -0.309 RESID 183 (K): N 127.600 127.600 128.118 -0.518 RESID 183 (K): HA 4.001 4.001 3.930 0.070 RESID 183 (K): C 179.450 179.450 178.697 0.753 RESID 183 (K): CA 60.230 60.230 60.439 -0.209 RESID 183 (K): CB 32.190 32.190 32.273 -0.083 RESID 183 (K): H 8.602 8.602 8.586 0.016 RESID 184 (D): N 123.690 123.690 119.223 4.467 RESID 184 (D): HA 4.868 4.868 4.691 0.177 RESID 184 (D): C 178.600 178.600 178.508 0.092 RESID 184 (D): CA 58.570 58.570 56.589 1.982 RESID 184 (D): CB 41.510 41.510 41.050 0.460 RESID 184 (D): H 10.904 10.904 7.844 3.060 RESID 185 (M): N 122.140 122.140 120.640 1.500 RESID 185 (M): HA 4.139 4.139 4.311 -0.172 RESID 185 (M): C 177.810 177.810 178.063 -0.253 RESID 185 (M): CA 58.480 58.480 58.060 0.419 RESID 185 (M): CB 34.480 34.480 32.608 1.872 RESID 185 (M): H 7.424 7.424 8.453 -1.029 RESID 186 (I): N 119.110 119.110 117.135 1.975 RESID 186 (I): HA 3.628 3.628 3.782 -0.154 RESID 186 (I): C 178.010 178.010 177.342 0.668 RESID 186 (I): CA 64.850 64.850 64.695 0.155 RESID 186 (I): H 8.262 8.262 8.447 -0.185 RESID 187 (Y): N 119.020 119.020 122.962 -3.942 RESID 187 (Y): HA 4.115 4.115 4.128 -0.013 RESID 187 (Y): C 178.810 178.810 177.170 1.640 RESID 187 (Y): CA 62.240 62.240 61.956 0.284 RESID 187 (Y): CB 45.770 45.770 38.725 7.045 RESID 187 (Y): H 7.768 7.768 7.767 0.001 RESID 188 (I): N 118.750 118.750 118.783 -0.033 RESID 188 (I): HA 3.418 3.418 3.245 0.173 RESID 188 (I): C 176.920 176.920 178.006 -1.086 RESID 188 (I): CA 65.710 65.710 63.438 2.272 RESID 188 (I): CB 37.800 37.800 36.582 1.218 RESID 188 (I): H 8.217 8.217 8.183 0.034 RESID 189 (N): N 118.890 118.890 118.791 0.099 RESID 189 (N): HA 4.306 4.306 4.153 0.153 RESID 189 (N): C 178.600 178.600 176.654 1.946 RESID 189 (N): CA 56.900 56.900 56.813 0.087 RESID 189 (N): CB 38.190 38.190 38.349 -0.159 RESID 189 (N): H 8.401 8.401 8.487 -0.086 RESID 190 (D): N 119.770 119.770 120.582 -0.812 RESID 190 (D): HA 4.326 4.326 4.343 -0.017 RESID 190 (D): C 178.450 178.450 177.748 0.702 RESID 190 (D): CA 57.670 57.670 57.240 0.430 RESID 190 (D): CB 41.120 41.120 41.025 0.095 RESID 190 (D): H 8.351 8.351 7.998 0.353 RESID 191 (A): N 121.840 121.840 122.767 -0.927 RESID 191 (A): HA 3.943 3.943 3.920 0.023 RESID 191 (A): C 180.120 180.120 179.755 0.365 RESID 191 (A): CA 54.800 54.800 54.968 -0.168 RESID 191 (A): CB 18.530 18.530 18.037 0.493 RESID 191 (A): H 7.883 7.883 8.021 -0.138 RESID 192 (M): N 115.660 115.660 118.184 -2.524 RESID 192 (M): HA 4.329 4.329 3.848 0.481 RESID 192 (M): C 178.330 178.330 177.835 0.495 RESID 192 (M): CA 56.470 56.470 57.644 -1.174 RESID 192 (M): H 8.235 8.235 8.348 -0.113 RESID 193 (K): N 120.910 120.910 119.546 1.364 RESID 193 (K): HA 4.034 4.034 3.773 0.261 RESID 193 (K): C 178.200 178.200 179.046 -0.846 RESID 193 (K): CA 59.850 59.850 59.712 0.138 RESID 193 (K): CB 32.590 32.590 32.157 0.432 RESID 193 (K): H 7.642 7.642 8.018 -0.376 RESID 194 (Q): N 116.010 116.010 117.550 -1.540 RESID 194 (Q): HA 4.190 4.190 4.015 0.175 RESID 194 (Q): C 177.150 177.150 178.178 -1.028 RESID 194 (Q): CA 58.010 58.010 58.728 -0.718 RESID 194 (Q): CB 29.190 29.190 28.656 0.534 RESID 194 (Q): H 7.899 7.899 7.790 0.109 RESID 195 (N): N 117.220 117.220 118.912 -1.692 RESID 195 (N): HA 4.696 4.696 4.354 0.342 RESID 195 (N): C 175.920 175.920 177.445 -1.525 RESID 195 (N): CA 54.970 54.970 56.291 -1.321 RESID 195 (N): H 7.806 7.806 8.045 -0.239 RESID 196 (V): N 119.950 119.950 115.582 4.368 RESID 196 (V): HA 3.704 3.704 3.803 -0.099 RESID 196 (V): CA 65.030 65.030 65.120 -0.090 RESID 196 (V): H 7.987 7.987 8.371 -0.384 RESID 197 (D): N 121.220 121.220 120.926 0.294 RESID 197 (D): HA 4.487 4.487 4.446 0.041 RESID 197 (D): C 177.240 177.240 178.456 -1.216 RESID 197 (D): CA 56.210 56.210 57.413 -1.203 RESID 197 (D): CB 40.800 40.800 41.155 -0.355 RESID 197 (D): H 8.306 8.306 7.706 0.600 RESID 198 (K): N 118.860 118.860 120.410 -1.550 RESID 198 (K): HA 4.228 4.228 4.106 0.122 RESID 198 (K): C 177.300 177.300 179.470 -2.170 RESID 198 (K): CA 57.540 57.540 59.574 -2.034 RESID 198 (K): CB 33.060 33.060 32.524 0.536 RESID 198 (K): H 7.739 7.739 7.860 -0.121 RESID 199 (W): N 120.960 120.960 120.299 0.661 RESID 199 (W): HA 4.823 4.823 4.675 0.148 RESID 199 (W): C 177.450 177.450 178.912 -1.462 RESID 199 (W): CA 57.800 57.800 58.961 -1.161 RESID 199 (W): CB 30.060 30.060 29.078 0.982 RESID 199 (W): H 7.947 7.947 8.861 -0.914 RESID 200 (T): N 113.940 113.940 113.432 0.508 RESID 200 (T): HA 4.449 4.449 4.056 0.393 RESID 200 (T): C 175.700 175.700 177.078 -1.378 RESID 200 (T): CA 62.930 62.930 66.360 -3.430 RESID 200 (T): CB 70.730 70.730 68.098 2.632 RESID 200 (T): H 8.231 8.231 8.800 -0.569 RESID 201 (K): N 123.250 123.250 122.451 0.799 RESID 201 (K): HA 3.885 3.885 4.072 -0.187 RESID 201 (K): C 178.170 178.170 179.015 -0.845 RESID 201 (K): CA 59.040 59.040 59.812 -0.772 RESID 201 (K): CB 32.980 32.980 32.291 0.689 RESID 201 (K): H 8.309 8.309 7.755 0.554 RESID 202 (E): N 119.370 119.370 119.758 -0.388 RESID 202 (E): HA 4.078 4.078 4.008 0.070 RESID 202 (E): C 178.770 178.770 179.136 -0.366 RESID 202 (E): CA 59.290 59.290 59.530 -0.240 RESID 202 (E): CB 29.660 29.660 29.383 0.277 RESID 202 (E): H 8.503 8.503 8.355 0.148 RESID 203 (E): N 121.080 121.080 119.704 1.376 RESID 203 (E): HA 4.075 4.075 4.008 0.067 RESID 203 (E): C 178.320 178.320 179.039 -0.719 RESID 203 (E): CA 59.080 59.080 59.325 -0.245 RESID 203 (E): CB 30.060 30.060 29.149 0.911 RESID 203 (E): H 8.108 8.108 8.679 -0.571 RESID 204 (S): N 115.190 115.190 115.074 0.116 RESID 204 (S): HA 4.060 4.060 4.172 -0.112 RESID 204 (S): C 176.710 176.710 176.847 -0.137 RESID 204 (S): CA 61.730 61.730 61.798 -0.068 RESID 204 (S): CB 64.490 64.490 63.117 1.373 RESID 204 (S): H 8.190 8.190 8.108 0.082 RESID 205 (E): N 122.020 122.020 121.844 0.176 RESID 205 (E): HA 4.070 4.070 4.061 0.009 RESID 205 (E): C 178.430 178.430 178.793 -0.363 RESID 205 (E): CA 58.570 58.570 59.510 -0.940 RESID 205 (E): CB 29.660 29.660 29.487 0.173 RESID 205 (E): H 8.032 8.032 8.228 -0.196 RESID 206 (R): N 120.800 120.800 118.343 2.457 RESID 206 (R): HA 4.032 4.032 4.165 -0.133 RESID 206 (R): C 178.490 178.490 178.792 -0.302 RESID 206 (R): CA 59.160 59.160 58.804 0.356 RESID 206 (R): CB 30.690 30.690 29.996 0.694 RESID 206 (R): H 7.862 7.862 8.202 -0.340 RESID 207 (L): N 119.620 119.620 121.135 -1.515 RESID 207 (L): HA 4.039 4.039 4.261 -0.222 RESID 207 (L): C 179.010 179.010 178.829 0.181 RESID 207 (L): CA 57.500 57.500 56.923 0.577 RESID 207 (L): CB 41.910 41.910 41.012 0.898 RESID 207 (L): H 8.038 8.038 8.399 -0.361 RESID 208 (A): N 122.280 122.280 122.788 -0.508 RESID 208 (A): HA 4.027 4.027 3.964 0.063 RESID 208 (A): C 179.450 179.450 179.199 0.251 RESID 208 (A): CA 54.800 54.800 55.209 -0.409 RESID 208 (A): CB 18.690 18.690 18.206 0.484 RESID 208 (A): H 7.922 7.922 8.476 -0.554 RESID 209 (M): N 117.230 117.230 118.499 -1.269 RESID 209 (M): HA 4.240 4.240 4.062 0.178 RESID 209 (M): C 178.130 178.130 178.334 -0.204 RESID 209 (M): CA 57.750 57.750 58.999 -1.249 RESID 209 (M): CB 32.590 32.590 32.710 -0.120 RESID 209 (M): H 7.856 7.856 8.190 -0.334 RESID 210 (M): N 118.960 118.960 118.642 0.318 RESID 210 (M): HA 4.193 4.193 4.136 0.057 RESID 210 (M): C 177.680 177.680 177.792 -0.112 RESID 210 (M): CA 57.580 57.580 58.728 -1.148 RESID 210 (M): CB 32.820 32.820 32.672 0.148 RESID 210 (M): H 7.921 7.921 7.725 0.196 RESID 211 (A): N 122.780 122.780 121.884 0.896 RESID 211 (A): HA 4.197 4.197 4.036 0.161 RESID 211 (A): C 178.820 178.820 179.641 -0.821 RESID 211 (A): CA 53.860 53.860 55.108 -1.248 RESID 211 (A): CB 19.080 19.080 18.154 0.926 RESID 211 (A): H 7.941 7.941 8.006 -0.065 RESID 212 (E): N 118.610 118.610 117.502 1.108 RESID 212 (E): HA 4.150 4.150 4.101 0.049 RESID 212 (E): C 177.620 177.620 178.853 -1.233 RESID 212 (E): CA 57.970 57.970 58.381 -0.411 RESID 212 (E): CB 29.980 29.980 29.317 0.663 RESID 212 (E): H 8.036 8.036 8.303 -0.268 RESID 213 (Q): N 118.890 118.890 117.881 1.009 RESID 213 (Q): HA 4.246 4.246 4.207 0.039 RESID 213 (Q): C 177.300 177.300 177.161 0.139 RESID 213 (Q): CA 57.030 57.030 56.796 0.234 RESID 213 (Q): CB 29.350 29.350 29.460 -0.110 RESID 213 (Q): H 8.102 8.102 7.777 0.325 RESID 214 (G): N 108.550 108.550 104.686 3.864 RESID 214 (G): C 174.660 174.660 174.299 0.361 RESID 214 (G): CA 46.030 46.030 44.760 1.270 RESID 214 (G): H 8.149 8.149 7.904 0.245 RESID 215 (I): N 119.390 119.390 123.777 -4.387 RESID 215 (I): HA 4.088 4.088 4.255 -0.167 RESID 215 (I): C 176.790 176.790 174.899 1.891 RESID 215 (I): CA 62.070 62.070 60.556 1.514 RESID 215 (I): CB 38.590 38.590 38.371 0.219 RESID 215 (I): H 7.821 7.821 7.842 -0.021 RESID 216 (S): N 118.090 118.090 121.531 -3.441 RESID 216 (S): HA 4.442 4.442 4.526 -0.084 RESID 216 (S): C 175.400 175.400 174.522 0.878 RESID 216 (S): CA 58.990 58.990 57.448 1.542 RESID 216 (S): CB 64.180 64.180 63.960 0.220 RESID 216 (S): H 8.249 8.249 8.358 -0.109 RESID 217 (G): N 110.740 110.740 108.769 1.971 RESID 217 (G): C 174.130 174.130 172.433 1.697 RESID 217 (G): CA 45.650 45.650 44.999 0.651 RESID 217 (G): H 8.291 8.291 8.184 0.107 RESID 218 (A): N 123.590 123.590 122.507 1.083 RESID 218 (A): HA 4.295 4.295 4.628 -0.333 RESID 218 (A): C 178.000 178.000 176.727 1.273 RESID 218 (A): CA 52.920 52.920 51.819 1.101 RESID 218 (A): CB 19.400 19.400 20.854 -1.454 RESID 218 (A): H 8.077 8.077 8.258 -0.181 RESID 219 (K): N 120.070 120.070 123.891 -3.821 RESID 219 (K): HA 4.355 4.355 4.436 -0.081 RESID 219 (K): C 176.920 176.920 175.496 1.424 RESID 219 (K): CA 56.470 56.470 56.833 -0.363 RESID 219 (K): CB 31.010 31.010 33.115 -2.105 RESID 219 (K): H 8.223 8.223 8.342 -0.119 RESID 220 (G): N 109.790 109.790 110.917 -1.127 RESID 220 (G): C 174.360 174.360 174.166 0.194 RESID 220 (G): CA 45.650 45.650 44.486 1.164 RESID 220 (G): H 8.447 8.447 8.255 0.192 RESID 221 (K): N 120.320 120.320 122.176 -1.856 RESID 221 (K): HA 4.353 4.353 4.277 0.076 RESID 221 (K): C 176.450 176.450 176.218 0.232 RESID 221 (K): CA 56.470 56.470 56.473 -0.003 RESID 221 (K): CB 33.530 33.530 32.770 0.760 RESID 221 (K): H 8.116 8.116 8.395 -0.279 RESID 222 (K): N 123.860 123.860 123.371 0.489 RESID 222 (K): HA 4.346 4.346 4.195 0.151 RESID 222 (K): C 175.320 175.320 175.724 -0.404 RESID 222 (K): CA 56.430 56.430 57.394 -0.964 RESID 222 (K): CB 33.450 33.450 32.983 0.468 RESID 222 (K): H 8.419 8.419 8.633 -0.214 N HA C CA CB H RESID 3 (G): 0.669 ----- 1.352 0.809 ----- 0.249 RESID 4 (I): -0.263 -0.420 1.668 0.492 -0.452 -0.248 RESID 5 (E): -4.600 -0.208 1.657 0.678 2.258 -0.003 RESID 6 (G): -3.840 ----- -0.161 0.982 ----- -0.278 RESID 7 (C): -2.809 ----- ----- ----- ----- 0.305 RESID 8 (T): -5.393 -0.118 ----- ----- ----- -0.087 RESID 9 (E): -3.695 ----- ----- ----- ----- -0.112 RESID 10 (D): -3.042 -0.315 ----- ----- ----- -0.174 RESID 11 (E): -1.838 -0.198 ----- ----- ----- -0.277 RESID 12 (K): 2.166 0.209 1.423 ----- ----- -0.206 RESID 13 (R): -1.638 -0.068 -0.207 1.160 1.526 -0.206 RESID 14 (D): -2.973 0.185 0.243 -0.418 -0.014 -0.181 RESID 15 (S): 0.385 0.212 1.253 0.654 0.942 -0.420 RESID 16 (V): -1.760 -0.121 0.792 0.296 ----- -0.193 RESID 17 (V): -5.540 -0.210 0.970 1.031 0.962 -0.392 RESID 18 (E): -3.520 -0.311 1.177 0.728 0.321 -0.362 RESID 19 (G): -2.754 ----- 0.700 -0.127 ----- -0.137 RESID 20 (A): -1.844 -0.163 0.701 0.081 1.137 -1.101 RESID 21 (T): -7.377 -0.253 0.184 1.061 -0.724 -0.102 RESID 22 (S): -3.205 -0.032 -0.519 -0.606 1.411 -0.443 RESID 23 (V): 1.224 -0.124 1.159 0.989 0.948 0.094 RESID 24 (E): 2.912 -0.250 0.682 1.509 -1.282 0.606 RESID 25 (A): -4.696 -0.195 1.097 0.539 -0.403 -0.250 RESID 26 (S): 4.825 -0.028 -1.050 1.581 1.012 0.413 RESID 27 (L): 1.444 0.112 -1.022 0.752 -0.831 0.507 RESID 28 (K): -1.511 -0.321 -0.611 2.236 0.807 -0.498 RESID 29 (E): -0.736 -0.379 0.501 0.626 ----- -0.805 RESID 30 (Q): 1.860 -0.208 -0.326 1.907 0.932 0.524 RESID 31 (I): -2.516 -0.025 0.219 0.161 -7.020 0.856 RESID 32 (D): -1.129 -0.085 -0.018 -0.521 0.672 0.395 RESID 33 (W): -1.251 -0.255 1.325 2.139 ----- 0.745 RESID 34 (L): -0.590 -0.284 0.959 0.943 ----- 0.527 RESID 35 (A): -2.319 0.014 0.804 -0.075 0.226 -0.102 RESID 36 (E): -0.023 0.127 -0.734 1.066 0.435 -0.493 RESID 37 (R): -2.490 0.493 -1.968 -0.590 0.368 -0.431 RESID 38 (Y): -4.861 0.190 -1.612 -1.534 0.755 -0.929 RESID 39 (S): -4.290 0.222 0.556 -0.996 2.083 -0.017 RESID 40 (A): 0.462 -0.208 -0.337 0.677 -0.077 -0.331 RESID 41 (D): -5.126 -0.269 1.315 -1.135 -0.868 -0.511 RESID 42 (L): 3.301 -0.573 0.729 0.367 0.433 0.814 RESID 43 (T): 3.342 -0.290 -0.538 1.589 0.585 0.206 RESID 44 (N): -0.663 0.111 -0.131 -1.238 -0.044 -0.135 RESID 45 (K): -1.033 -0.040 -0.028 -1.100 0.094 -0.110 RESID 46 (D): -1.664 -0.040 1.159 0.181 -1.678 -0.229 RESID 47 (T): 0.435 -1.879 ----- -0.925 0.569 -0.254 RESID 48 (S): -3.841 -0.479 ----- -0.457 ----- -0.416 RESID 49 (K): -4.206 0.516 1.721 -1.518 0.516 -0.413 RESID 50 (W): -0.277 -0.024 -1.535 1.215 0.031 -0.708 RESID 51 (N): -0.942 0.139 0.311 -1.002 -1.124 0.093 RESID 52 (T): 0.689 0.045 -0.766 2.539 -0.854 -0.800 RESID 53 (D): 1.659 -0.125 0.865 0.920 -0.191 0.130 RESID 54 (E): -1.649 -0.172 0.949 0.456 0.633 -0.736 RESID 55 (K): -0.747 -0.173 0.347 -0.324 -0.933 0.679 RESID 56 (V): 1.007 -0.170 0.208 -0.460 -0.198 0.038 RESID 57 (K): 3.800 -0.218 -0.457 0.154 0.494 0.223 RESID 58 (E): -1.536 -0.063 -1.102 0.355 0.554 -0.017 RESID 59 (L): -1.057 0.301 -0.912 -0.506 2.163 -0.463 RESID 60 (L): 0.746 0.034 1.433 0.469 2.559 -0.344 RESID 61 (N): 4.341 -0.090 0.342 0.480 0.627 0.995 RESID 62 (E): 3.679 0.207 -0.620 1.061 -0.922 0.607 RESID 63 (K): -2.548 0.297 -0.989 -1.306 -0.338 -0.356 RESID 64 (A): 0.014 -0.915 -0.584 2.745 1.836 0.323 RESID 65 (V): -4.091 -0.116 2.127 1.236 0.266 -0.304 RESID 66 (G): 4.851 ----- ----- 1.843 ----- 1.242 RESID 67 (I): 1.695 0.052 0.626 -1.886 ----- -0.017 RESID 68 (E): 4.535 -0.395 -0.086 2.000 2.455 0.970 RESID 69 (S): -5.156 -0.109 0.054 0.694 0.695 -0.326 RESID 70 (R): -1.915 -0.000 -0.656 1.082 ----- -0.448 RESID 71 (L): -2.118 -0.133 0.611 0.871 -1.085 -0.118 RESID 72 (L): -0.552 -0.076 0.628 0.018 0.790 -0.116 RESID 73 (A): 1.683 0.152 1.180 0.683 0.220 -0.358 RESID 74 (I): -0.201 -0.434 1.406 -0.890 ----- -0.180 RESID 75 (A): 4.515 -0.204 -0.124 0.510 0.896 0.422 RESID 76 (K): 2.354 -0.506 1.152 1.136 0.948 0.135 RESID 77 (E): -1.762 0.202 0.564 -0.664 ----- 0.040 RESID 78 (F): -2.818 -0.007 -1.630 ----- ----- -0.124 RESID 79 (H): 1.725 0.036 ----- 0.727 ----- -0.397 RESID 80 (K): 3.141 -0.117 0.209 0.991 -1.244 0.053 RESID 81 (L): 0.897 -0.200 -1.019 2.024 -0.708 0.610 RESID 82 (K): 1.552 ----- -1.535 3.259 3.124 0.263 RESID 83 (S): -2.882 -0.237 -1.739 -0.551 0.727 0.167 RESID 84 (V): 0.327 0.084 2.063 -0.532 ----- 0.349 RESID 85 (L): 1.744 -0.289 1.515 3.591 3.292 0.929 RESID 86 (C): -2.395 -0.095 -0.006 0.850 -0.700 0.783 RESID 87 (T): -3.768 -0.385 0.389 -1.457 0.760 -0.671 RESID 88 (G): -3.460 ----- 0.436 1.260 ----- 0.006 RESID 89 (V): 1.289 -0.062 -0.016 0.506 0.354 0.225 RESID 90 (N): 3.814 -0.156 -0.047 0.419 -0.524 0.083 RESID 91 (E): 5.439 -0.360 1.709 3.354 ----- 0.209 RESID 92 (T): 0.810 -0.786 ----- ----- ----- 0.545 RESID 93 (P): ----- -0.099 -0.667 -0.135 0.095 ----- RESID 94 (A): 0.408 -0.496 -0.097 1.551 -0.364 0.064 RESID 95 (H): -3.898 0.132 -1.736 -0.424 2.936 -0.311 RESID 96 (V): -6.001 -0.035 2.033 0.937 0.449 -0.019 RESID 97 (A): 1.353 -0.094 0.596 1.024 0.750 0.293 RESID 98 (N): -3.236 0.063 0.466 -1.042 -0.441 -0.517 RESID 99 (R): -2.978 0.335 0.719 -1.167 -2.894 -0.515 RESID 100 (V): -3.464 -0.259 -2.092 0.364 -4.994 0.572 RESID 101 (S): 1.990 -1.832 ----- -0.268 ----- 0.503 RESID 102 (P): ----- ----- -0.497 0.314 -0.041 ----- RESID 103 (G): -2.688 ----- 1.468 0.075 ----- -0.184 RESID 104 (D): -1.175 -0.078 -0.452 -0.105 0.043 -0.805 RESID 105 (A): 0.012 -0.338 -0.989 0.501 0.561 0.162 RESID 106 (I): 0.710 -0.157 0.140 0.750 -0.559 -0.461 RESID 107 (S): -3.155 0.042 0.024 0.691 0.683 0.210 RESID 108 (M): -1.156 -0.254 -3.174 0.894 ----- 0.724 RESID 109 (L): -2.353 0.031 -0.619 0.910 ----- -0.436 RESID 110 (Y): -2.869 -0.026 -0.317 0.171 0.695 -0.366 RESID 111 (V): 0.154 0.070 0.731 -0.517 0.666 0.092 RESID 112 (L): -1.339 0.008 -1.012 1.086 -0.969 0.310 RESID 113 (S): -1.146 0.131 0.173 0.894 -0.038 -0.568 RESID 114 (I): -0.229 0.076 0.465 1.027 1.446 -0.957 RESID 115 (T): 6.165 -0.068 0.859 0.875 -0.284 0.286 RESID 116 (H): -2.166 -0.367 0.596 2.001 1.617 0.816 RESID 117 (R): 2.239 -0.101 1.048 0.248 0.108 -0.852 RESID 118 (E): -1.111 0.055 1.412 0.168 2.422 0.165 RESID 119 (L): -2.480 0.033 0.245 -0.780 0.419 0.586 RESID 120 (S): 2.929 -0.075 -0.777 0.988 0.273 -0.282 RESID 121 (S): -1.442 0.055 0.805 -0.074 -0.068 -0.135 RESID 122 (L): 0.647 0.210 -0.649 -0.067 ----- -0.610 RESID 123 (K): 0.831 -0.130 0.007 0.387 0.061 0.078 RESID 124 (N): -1.158 0.026 0.256 -0.208 -0.101 -0.808 RESID 125 (K): 2.576 -0.153 -0.306 -0.402 -1.950 0.077 RESID 126 (I): -3.201 0.486 0.070 1.058 0.207 0.110 RESID 127 (D): 0.141 0.035 0.034 0.442 0.439 -1.096 RESID 128 (E): -1.095 -0.111 1.721 0.848 0.207 0.032 RESID 129 (W): 4.220 0.003 1.411 1.213 1.109 1.589 RESID 130 (K): -2.164 -0.081 0.227 1.062 1.261 0.573 RESID 131 (K): -0.722 0.029 -0.059 0.901 0.547 -0.062 RESID 132 (V): 1.474 -0.080 0.582 1.141 -0.666 -0.029 RESID 133 (K): 3.129 -0.192 0.963 1.461 -0.105 0.002 RESID 134 (A): -0.634 -0.346 1.121 0.048 1.061 -0.193 RESID 135 (S): -6.763 0.034 -0.133 0.792 -0.424 -0.647 RESID 136 (E): -1.775 ----- -0.158 -0.556 0.528 -0.154 RESID 137 (D): -0.984 0.053 -0.131 -0.267 -0.748 0.303 RESID 138 (G): 2.129 ----- 0.554 0.783 ----- 0.160 RESID 139 (T): -1.829 -0.429 0.481 2.254 0.312 0.339 RESID 140 (K): -0.361 0.088 1.474 0.585 1.233 0.058 RESID 141 (V): -0.112 -0.201 0.170 0.022 ----- -0.155 RESID 142 (I): -4.683 -0.432 0.139 1.148 ----- -0.163 RESID 143 (Q): 2.845 -0.083 0.767 2.069 0.438 0.896 RESID 144 (N): -6.613 -0.396 0.027 0.089 -1.647 -1.418 RESID 145 (I): -13.265 0.396 1.410 -0.037 -2.999 -0.487 RESID 146 (K): 3.626 -0.274 0.429 2.981 0.172 0.272 RESID 147 (D): -0.252 -0.307 -0.546 0.660 1.256 -0.309 RESID 148 (D): 7.151 0.196 0.079 0.114 0.405 0.140 RESID 149 (R): -1.580 0.059 -0.160 0.270 ----- 1.468 RESID 150 (T): -8.557 0.500 0.553 -3.689 1.862 0.561 RESID 151 (N): 0.948 -0.057 -0.071 1.290 0.114 0.059 RESID 152 (T): -4.825 -0.071 1.110 -2.070 -0.384 -0.009 RESID 153 (W): 0.561 -0.106 ----- 1.686 ----- 0.417 RESID 154 (F): 0.228 0.315 0.905 2.300 ----- -0.843 RESID 155 (V): 6.832 0.365 1.808 0.833 ----- 0.017 RESID 156 (A): -1.849 0.146 -0.985 -0.546 -0.307 0.288 RESID 157 (H): -1.367 0.307 -2.358 0.916 -1.635 -0.381 RESID 158 (G): -1.914 ----- 0.396 0.830 ----- -0.261 RESID 159 (F): -3.633 0.008 -0.875 -0.224 2.640 -0.133 RESID 160 (K): -4.753 0.340 0.437 -0.973 0.186 0.526 RESID 161 (V): 4.321 -0.322 1.263 2.119 -0.505 0.084 RESID 162 (A): -0.628 -0.073 0.749 0.820 0.576 0.618 RESID 163 (E): -1.563 0.007 -0.877 -1.507 -0.542 -0.354 RESID 164 (L): 3.782 0.136 1.456 -0.400 0.330 -0.343 RESID 165 (N): 0.854 -0.404 2.718 0.741 -2.187 -0.483 RESID 166 (D): -3.048 -0.084 1.147 -0.898 -0.922 -0.110 RESID 167 (V): -0.062 -0.158 0.384 1.640 -1.762 -0.353 RESID 168 (T): 0.124 -0.045 -0.334 0.320 0.999 -0.306 RESID 169 (L): -6.167 -0.092 0.714 -0.031 -0.250 -0.815 RESID 170 (E): -1.682 -0.004 0.360 0.723 1.087 -0.224 RESID 171 (K): -0.455 -0.231 0.409 1.647 ----- 0.176 RESID 172 (L): -1.756 0.059 -0.744 0.138 0.198 -0.342 RESID 173 (A): -1.528 -0.109 0.682 0.342 0.277 0.240 RESID 174 (T): 0.761 -0.105 -0.477 1.401 0.875 0.044 RESID 175 (V): -3.387 0.179 -0.152 -0.255 0.656 -0.393 RESID 176 (V): -0.974 -0.112 0.050 1.016 0.324 -0.088 RESID 177 (N): -1.238 0.019 0.793 -0.105 0.297 -0.024 RESID 178 (E): -1.991 -0.180 -1.015 0.097 -0.071 0.298 RESID 179 (L): 0.320 0.228 -0.904 0.877 0.757 -0.447 RESID 180 (V): -2.836 -0.258 0.212 2.402 -0.322 0.069 RESID 181 (S): -2.243 0.152 -1.165 -1.058 0.424 0.190 RESID 182 (H): 1.257 -0.442 1.978 2.194 0.722 -0.309 RESID 183 (K): -0.518 0.070 0.753 -0.209 -0.083 0.016 RESID 184 (D): 4.467 0.177 0.092 1.982 0.460 3.060 RESID 185 (M): 1.500 -0.172 -0.253 0.419 1.872 -1.029 RESID 186 (I): 1.975 -0.154 0.668 0.155 ----- -0.185 RESID 187 (Y): -3.942 -0.013 1.640 0.284 7.045 0.001 RESID 188 (I): -0.033 0.173 -1.086 2.272 1.218 0.034 RESID 189 (N): 0.099 0.153 1.946 0.087 -0.159 -0.086 RESID 190 (D): -0.812 -0.017 0.702 0.430 0.095 0.353 RESID 191 (A): -0.927 0.023 0.365 -0.168 0.493 -0.138 RESID 192 (M): -2.524 0.481 0.495 -1.174 ----- -0.113 RESID 193 (K): 1.364 0.261 -0.846 0.138 0.432 -0.376 RESID 194 (Q): -1.540 0.175 -1.028 -0.718 0.534 0.109 RESID 195 (N): -1.692 0.342 -1.525 -1.321 ----- -0.239 RESID 196 (V): 4.368 -0.099 ----- -0.090 ----- -0.384 RESID 197 (D): 0.294 0.041 -1.216 -1.203 -0.355 0.600 RESID 198 (K): -1.550 0.122 -2.170 -2.034 0.536 -0.121 RESID 199 (W): 0.661 0.148 -1.462 -1.161 0.982 -0.914 RESID 200 (T): 0.508 0.393 -1.378 -3.430 2.632 -0.569 RESID 201 (K): 0.799 -0.187 -0.845 -0.772 0.689 0.554 RESID 202 (E): -0.388 0.070 -0.366 -0.240 0.277 0.148 RESID 203 (E): 1.376 0.067 -0.719 -0.245 0.911 -0.571 RESID 204 (S): 0.116 -0.112 -0.137 -0.068 1.373 0.082 RESID 205 (E): 0.176 0.009 -0.363 -0.940 0.173 -0.196 RESID 206 (R): 2.457 -0.133 -0.302 0.356 0.694 -0.340 RESID 207 (L): -1.515 -0.222 0.181 0.577 0.898 -0.361 RESID 208 (A): -0.508 0.063 0.251 -0.409 0.484 -0.554 RESID 209 (M): -1.269 0.178 -0.204 -1.249 -0.120 -0.334 RESID 210 (M): 0.318 0.057 -0.112 -1.148 0.148 0.196 RESID 211 (A): 0.896 0.161 -0.821 -1.248 0.926 -0.065 RESID 212 (E): 1.108 0.049 -1.233 -0.411 0.663 -0.268 RESID 213 (Q): 1.009 0.039 0.139 0.234 -0.110 0.325 RESID 214 (G): 3.864 ----- 0.361 1.270 ----- 0.245 RESID 215 (I): -4.387 -0.167 1.891 1.514 0.219 -0.021 RESID 216 (S): -3.441 -0.084 0.878 1.542 0.220 -0.109 RESID 217 (G): 1.971 ----- 1.697 0.651 ----- 0.107 RESID 218 (A): 1.083 -0.333 1.273 1.101 -1.454 -0.181 RESID 219 (K): -3.821 -0.081 1.424 -0.363 -2.105 -0.119 RESID 220 (G): -1.127 ----- 0.194 1.164 ----- 0.192 RESID 221 (K): -1.856 0.076 0.232 -0.003 0.760 -0.279 RESID 222 (K): 0.489 0.151 -0.404 -0.964 0.468 -0.214 DATA CS_STAT_INFO N RMS: 2.923 ppm Count: 218 Average Difference: 0.653 +/- 2.856 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 227 Average Difference: 0.056 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 0.995 ppm Count: 207 Average Difference: -0.176 +/- 0.981 ppm DATA CS_STAT_INFO CA RMS: 1.171 ppm Count: 213 Average Difference: -0.371 +/- 1.114 ppm DATA CS_STAT_INFO CB RMS: 1.356 ppm Count: 175 Average Difference: -0.275 +/- 1.331 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 218 Average Difference: 0.032 +/- 0.507 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.245 4.245 4.819 -0.574 RESID 2 (S): CA 58.820 58.820 58.134 0.686 RESID 2 (S): CB 64.100 64.100 64.277 -0.177 RESID 3 (G): N 110.620 110.620 109.597 1.023 RESID 3 (G): C 174.320 174.320 172.794 1.526 RESID 3 (G): CA 45.560 45.560 45.155 0.405 RESID 3 (G): H 8.380 8.380 8.247 0.133 RESID 4 (I): N 119.570 119.570 121.273 -1.703 RESID 4 (I): HA 4.129 4.129 4.358 -0.229 RESID 4 (I): C 176.560 176.560 174.953 1.607 RESID 4 (I): CA 61.650 61.650 61.320 0.330 RESID 4 (I): CB 38.820 38.820 40.355 -1.535 RESID 4 (I): H 7.943 7.943 8.125 -0.182 RESID 5 (E): N 124.160 124.160 128.422 -4.262 RESID 5 (E): HA 4.244 4.244 4.548 -0.304 RESID 5 (E): C 177.130 177.130 176.196 0.934 RESID 5 (E): CA 57.330 57.330 55.745 1.585 RESID 5 (E): CB 33.380 33.380 30.226 3.154 RESID 5 (E): H 8.528 8.528 8.482 0.047 RESID 6 (G): N 109.710 109.710 112.566 -2.856 RESID 6 (G): C 173.890 173.890 174.569 -0.679 RESID 6 (G): CA 45.600 45.600 44.467 1.133 RESID 6 (G): H 8.327 8.327 8.655 -0.328 RESID 7 (C): N 120.930 120.930 122.098 -1.168 RESID 7 (C): H 8.611 8.611 8.030 0.581 RESID 8 (T): N 115.240 115.240 123.048 -7.808 RESID 8 (T): HA 4.344 4.344 4.565 -0.221 RESID 8 (T): H 8.341 8.341 8.206 0.135 RESID 9 (E): N 122.780 122.780 127.241 -4.461 RESID 9 (E): H 8.446 8.446 8.583 -0.137 RESID 10 (D): N 120.950 120.950 122.822 -1.872 RESID 10 (D): HA 4.544 4.544 4.589 -0.045 RESID 10 (D): H 8.168 8.168 8.402 -0.234 RESID 11 (E): N 121.130 121.130 119.589 1.541 RESID 11 (E): HA 4.209 4.209 3.984 0.225 RESID 11 (E): H 8.225 8.225 8.550 -0.325 RESID 12 (K): N 121.960 121.960 115.488 6.472 RESID 12 (K): HA 4.282 4.282 3.995 0.287 RESID 12 (K): C 176.830 176.830 175.655 1.175 RESID 12 (K): H 8.236 8.236 8.251 -0.015 RESID 13 (R): N 122.180 122.180 120.857 1.323 RESID 13 (R): HA 4.323 4.323 4.537 -0.214 RESID 13 (R): C 176.190 176.190 174.889 1.301 RESID 13 (R): CA 56.560 56.560 55.463 1.097 RESID 13 (R): CB 31.320 31.320 31.146 0.174 RESID 13 (R): H 8.206 8.206 8.268 -0.062 RESID 14 (D): N 121.150 121.150 121.996 -0.846 RESID 14 (D): HA 4.620 4.620 4.765 -0.145 RESID 14 (D): C 176.260 176.260 175.621 0.639 RESID 14 (D): CA 54.670 54.670 55.336 -0.666 RESID 14 (D): CB 41.380 41.380 41.301 0.079 RESID 14 (D): H 8.316 8.316 8.818 -0.502 RESID 15 (S): N 115.650 115.650 114.108 1.542 RESID 15 (S): HA 4.432 4.432 4.576 -0.144 RESID 15 (S): C 174.600 174.600 172.552 2.048 RESID 15 (S): CA 58.780 58.780 57.586 1.194 RESID 15 (S): CB 64.020 64.020 64.252 -0.233 RESID 15 (S): H 8.138 8.138 7.794 0.344 RESID 16 (V): N 121.790 121.790 127.832 -6.042 RESID 16 (V): HA 4.093 4.093 4.113 -0.020 RESID 16 (V): C 176.210 176.210 175.207 1.003 RESID 16 (V): CA 62.720 62.720 62.104 0.616 RESID 16 (V): H 8.058 8.058 8.531 -0.473 RESID 17 (V): N 123.660 123.660 128.776 -5.116 RESID 17 (V): HA 4.065 4.065 4.028 0.037 RESID 17 (V): C 176.130 176.130 175.028 1.102 RESID 17 (V): CA 62.590 62.590 62.410 0.180 RESID 17 (V): CB 32.900 32.900 32.496 0.404 RESID 17 (V): H 8.090 8.090 7.928 0.162 RESID 18 (E): N 125.070 125.070 126.179 -1.109 RESID 18 (E): HA 4.245 4.245 4.541 -0.296 RESID 18 (E): C 176.960 176.960 176.415 0.545 RESID 18 (E): CA 56.940 56.940 55.225 1.715 RESID 18 (E): CB 30.450 30.450 31.890 -1.440 RESID 18 (E): H 8.397 8.397 8.055 0.342 RESID 19 (G): N 110.370 110.370 112.798 -2.428 RESID 19 (G): C 174.020 174.020 173.110 0.910 RESID 19 (G): CA 45.520 45.520 45.425 0.096 RESID 19 (G): H 8.353 8.353 8.711 -0.358 RESID 20 (A): N 123.490 123.490 122.685 0.805 RESID 20 (A): HA 4.294 4.294 4.605 -0.311 RESID 20 (A): C 177.730 177.730 175.543 2.187 RESID 20 (A): CA 52.880 52.880 51.643 1.237 RESID 20 (A): CB 19.710 19.710 20.470 -0.760 RESID 20 (A): H 8.046 8.046 7.817 0.229 RESID 21 (T): N 112.200 112.200 115.703 -3.503 RESID 21 (T): HA 4.266 4.266 4.448 -0.182 RESID 21 (T): C 174.470 174.470 173.263 1.207 RESID 21 (T): CA 61.900 61.900 61.275 0.625 RESID 21 (T): CB 69.940 69.940 70.961 -1.021 RESID 21 (T): H 7.939 7.939 7.946 -0.007 RESID 22 (S): N 117.710 117.710 119.449 -1.739 RESID 22 (S): HA 4.461 4.461 4.599 -0.138 RESID 22 (S): C 174.740 174.740 174.017 0.723 RESID 22 (S): CA 58.310 58.310 58.364 -0.054 RESID 22 (S): CB 64.330 64.330 61.431 2.899 RESID 22 (S): H 8.122 8.122 8.540 -0.418 RESID 23 (V): N 120.800 120.800 126.093 -5.293 RESID 23 (V): HA 4.072 4.072 3.968 0.104 RESID 23 (V): C 175.890 175.890 175.649 0.241 RESID 23 (V): CA 62.890 62.890 62.633 0.257 RESID 23 (V): CB 32.820 32.820 31.141 1.679 RESID 23 (V): H 8.099 8.099 7.896 0.203 RESID 24 (E): N 123.090 123.090 125.171 -2.081 RESID 24 (E): HA 4.201 4.201 4.053 0.148 RESID 24 (E): C 175.940 175.940 175.007 0.933 RESID 24 (E): CA 56.560 56.560 55.859 0.701 RESID 24 (E): CB 30.530 30.530 30.583 -0.053 RESID 24 (E): H 8.294 8.294 8.443 -0.149 RESID 25 (A): N 124.300 124.300 127.802 -3.502 RESID 25 (A): HA 4.303 4.303 4.217 0.086 RESID 25 (A): C 177.580 177.580 177.374 0.206 RESID 25 (A): CA 52.320 52.320 52.275 0.045 RESID 25 (A): CB 19.870 19.870 19.670 0.200 RESID 25 (A): H 7.887 7.887 8.266 -0.379 RESID 26 (S): N 118.630 118.630 113.275 5.355 RESID 26 (S): HA 4.403 4.403 4.281 0.122 RESID 26 (S): C 174.930 174.930 175.800 -0.870 RESID 26 (S): CA 57.540 57.540 58.656 -1.116 RESID 26 (S): CB 65.360 65.360 63.693 1.667 RESID 26 (S): H 8.614 8.614 8.428 0.186 RESID 27 (L): N 123.760 123.760 121.558 2.202 RESID 27 (L): HA 4.193 4.193 4.113 0.080 RESID 27 (L): C 177.730 177.730 178.535 -0.805 RESID 27 (L): CA 58.480 58.480 56.478 2.002 RESID 27 (L): CB 39.990 39.990 39.870 0.121 RESID 27 (L): H 9.040 9.040 8.436 0.604 RESID 28 (K): N 117.640 117.640 120.125 -2.485 RESID 28 (K): HA 3.290 3.290 3.425 -0.135 RESID 28 (K): C 178.000 178.000 178.135 -0.135 RESID 28 (K): CA 60.920 60.920 58.752 2.168 RESID 28 (K): CB 32.300 32.300 31.592 0.708 RESID 28 (K): H 7.465 7.465 7.269 0.196 RESID 29 (E): N 118.120 118.120 118.739 -0.619 RESID 29 (E): HA 4.013 4.013 3.961 0.052 RESID 29 (E): C 180.120 180.120 179.111 1.009 RESID 29 (E): CA 59.510 59.510 59.673 -0.163 RESID 29 (E): H 7.496 7.496 8.437 -0.941 RESID 30 (Q): N 120.700 120.700 119.266 1.434 RESID 30 (Q): HA 4.016 4.016 4.187 -0.171 RESID 30 (Q): C 178.150 178.150 178.468 -0.318 RESID 30 (Q): CA 60.060 60.060 58.540 1.520 RESID 30 (Q): CB 29.270 29.270 28.392 0.878 RESID 30 (Q): H 8.619 8.619 8.256 0.363 RESID 31 (I): N 118.240 118.240 120.060 -1.820 RESID 31 (I): HA 3.789 3.789 3.968 -0.179 RESID 31 (I): C 177.900 177.900 178.491 -0.591 RESID 31 (I): CA 65.240 65.240 64.999 0.241 RESID 31 (I): CB 30.610 30.610 37.959 -7.349 RESID 31 (I): H 8.556 8.556 7.827 0.729 RESID 32 (D): N 119.490 119.490 120.852 -1.362 RESID 32 (D): HA 4.289 4.289 4.604 -0.315 RESID 32 (D): C 178.490 178.490 178.272 0.218 RESID 32 (D): CA 58.140 58.140 57.926 0.214 RESID 32 (D): CB 41.270 41.270 40.874 0.396 RESID 32 (D): H 8.392 8.392 8.577 -0.185 RESID 33 (W): N 121.060 121.060 123.577 -2.517 RESID 33 (W): HA 4.116 4.116 4.365 -0.249 RESID 33 (W): C 179.730 179.730 178.001 1.729 RESID 33 (W): CA 63.100 63.100 61.535 1.565 RESID 33 (W): H 8.323 8.323 8.039 0.284 RESID 34 (L): N 120.790 120.790 120.408 0.382 RESID 34 (L): HA 3.808 3.808 3.668 0.140 RESID 34 (L): C 179.240 179.240 178.141 1.099 RESID 34 (L): CA 58.910 58.910 58.220 0.690 RESID 34 (L): H 9.039 9.039 8.649 0.390 RESID 35 (A): N 119.500 119.500 120.212 -0.712 RESID 35 (A): HA 4.336 4.336 4.271 0.065 RESID 35 (A): C 180.670 180.670 179.596 1.074 RESID 35 (A): CA 55.740 55.740 54.895 0.845 RESID 35 (A): CB 18.760 18.760 18.530 0.230 RESID 35 (A): H 8.745 8.745 7.728 1.017 RESID 36 (E): N 117.270 117.270 118.416 -1.146 RESID 36 (E): HA 4.302 4.302 4.117 0.185 RESID 36 (E): C 177.540 177.540 178.102 -0.562 RESID 36 (E): CA 58.870 58.870 58.476 0.394 RESID 36 (E): CB 29.660 29.660 29.782 -0.122 RESID 36 (E): H 7.833 7.833 8.112 -0.279 RESID 37 (R): N 117.340 117.340 117.655 -0.315 RESID 37 (R): HA 4.355 4.355 3.902 0.453 RESID 37 (R): C 177.190 177.190 178.497 -1.307 RESID 37 (R): CA 57.370 57.370 57.772 -0.402 RESID 37 (R): CB 29.980 29.980 29.814 0.166 RESID 37 (R): H 7.439 7.439 7.873 -0.434 RESID 38 (Y): N 115.590 115.590 120.301 -4.711 RESID 38 (Y): HA 4.557 4.557 4.290 0.267 RESID 38 (Y): C 174.530 174.530 176.659 -2.129 RESID 38 (Y): CA 58.870 58.870 60.337 -1.467 RESID 38 (Y): CB 39.850 39.850 38.994 0.856 RESID 38 (Y): H 7.387 7.387 7.729 -0.342 RESID 39 (S): N 111.080 111.080 115.178 -4.098 RESID 39 (S): HA 4.688 4.688 4.307 0.381 RESID 39 (S): C 173.630 173.630 172.810 0.820 RESID 39 (S): CA 56.980 56.980 57.378 -0.398 RESID 39 (S): CB 64.180 64.180 62.145 2.035 RESID 39 (S): H 7.866 7.866 7.732 0.134 RESID 40 (A): N 124.560 124.560 122.335 2.225 RESID 40 (A): HA 4.068 4.068 4.493 -0.425 RESID 40 (A): C 175.320 175.320 175.418 -0.098 RESID 40 (A): CA 52.830 52.830 50.671 2.159 RESID 40 (A): CB 19.710 19.710 21.150 -1.440 RESID 40 (A): H 6.600 6.600 6.943 -0.343 RESID 41 (D): N 117.360 117.360 122.816 -5.456 RESID 41 (D): HA 4.343 4.343 4.622 -0.279 RESID 41 (D): C 177.450 177.450 175.560 1.890 RESID 41 (D): CA 52.700 52.700 53.349 -0.649 RESID 41 (D): CB 40.330 40.330 42.137 -1.807 RESID 41 (D): H 7.983 7.983 8.442 -0.459 RESID 42 (L): N 126.760 126.760 115.820 10.940 RESID 42 (L): HA 4.357 4.357 4.821 -0.464 RESID 42 (L): C 178.110 178.110 178.131 -0.021 RESID 42 (L): CA 54.290 54.290 53.859 0.431 RESID 42 (L): CB 41.120 41.120 41.398 -0.278 RESID 42 (L): H 8.930 8.930 8.566 0.364 RESID 43 (T): N 116.560 116.560 117.957 -1.397 RESID 43 (T): HA 3.787 3.787 4.061 -0.274 RESID 43 (T): C 175.430 175.430 175.456 -0.026 RESID 43 (T): CA 66.570 66.570 66.069 0.501 RESID 43 (T): CB 69.230 69.230 68.516 0.714 RESID 43 (T): H 8.338 8.338 8.126 0.212 RESID 44 (N): N 117.490 117.490 117.262 0.228 RESID 44 (N): HA 4.736 4.736 4.642 0.094 RESID 44 (N): C 174.620 174.620 175.310 -0.690 RESID 44 (N): CA 53.480 53.480 54.186 -0.706 RESID 44 (N): CB 38.590 38.590 39.020 -0.430 RESID 44 (N): H 8.511 8.511 8.349 0.162 RESID 45 (K): N 119.040 119.040 119.649 -0.609 RESID 45 (K): HA 4.433 4.433 4.406 0.027 RESID 45 (K): C 175.320 175.320 175.734 -0.414 RESID 45 (K): CA 54.720 54.720 55.438 -0.718 RESID 45 (K): CB 33.850 33.850 33.413 0.437 RESID 45 (K): H 7.494 7.494 7.586 -0.092 RESID 46 (D): N 122.020 122.020 121.139 0.881 RESID 46 (D): HA 4.688 4.688 4.625 0.063 RESID 46 (D): C 177.200 177.200 176.501 0.699 RESID 46 (D): CA 53.050 53.050 54.182 -1.133 RESID 46 (D): CB 40.250 40.250 41.554 -1.304 RESID 46 (D): H 8.480 8.480 8.648 -0.168 RESID 47 (T): N 116.770 116.770 117.212 -0.442 RESID 47 (T): HA 2.443 2.443 4.376 -1.933 RESID 47 (T): CA 61.430 61.430 60.032 1.398 RESID 47 (T): CB 68.990 68.990 67.523 1.467 RESID 47 (T): H 8.032 8.032 8.326 -0.294 RESID 48 (S): N 119.890 119.890 120.294 -0.404 RESID 48 (S): HA 4.071 4.071 4.260 -0.189 RESID 48 (S): CA 57.450 57.450 59.641 -2.191 RESID 48 (S): H 8.280 8.280 8.077 0.203 RESID 49 (K): N 119.290 119.290 124.180 -4.890 RESID 49 (K): HA 4.587 4.587 3.990 0.597 RESID 49 (K): C 177.220 177.220 175.693 1.527 RESID 49 (K): CA 55.400 55.400 56.894 -1.494 RESID 49 (K): CB 31.800 31.800 31.624 0.176 RESID 49 (K): H 7.906 7.906 8.155 -0.249 RESID 50 (W): N 121.730 121.730 121.812 -0.082 RESID 50 (W): HA 4.693 4.693 4.589 0.104 RESID 50 (W): C 175.250 175.250 177.075 -1.825 RESID 50 (W): CA 56.600 56.600 55.943 0.657 RESID 50 (W): CB 28.320 28.320 28.588 -0.268 RESID 50 (W): H 7.753 7.753 8.178 -0.425 RESID 51 (N): N 126.500 126.500 127.533 -1.033 RESID 51 (N): HA 5.095 5.095 4.933 0.162 RESID 51 (N): C 175.900 175.900 175.602 0.298 RESID 51 (N): CA 52.410 52.410 53.118 -0.708 RESID 51 (N): CB 36.380 36.380 37.862 -1.482 RESID 51 (N): H 8.963 8.963 9.003 -0.040 RESID 52 (T): N 118.050 118.050 117.535 0.515 RESID 52 (T): HA 4.214 4.214 4.125 0.089 RESID 52 (T): C 174.910 174.910 175.539 -0.629 RESID 52 (T): CA 69.130 69.130 66.878 2.252 RESID 52 (T): CB 68.360 68.360 69.006 -0.646 RESID 52 (T): H 7.685 7.685 8.141 -0.456 RESID 53 (D): N 122.020 122.020 120.375 1.645 RESID 53 (D): HA 4.248 4.248 4.330 -0.082 RESID 53 (D): C 178.620 178.620 177.937 0.683 RESID 53 (D): CA 58.480 58.480 57.691 0.789 RESID 53 (D): CB 40.090 40.090 39.996 0.094 RESID 53 (D): H 8.916 8.916 8.825 0.091 RESID 54 (E): N 118.130 118.130 120.203 -2.073 RESID 54 (E): HA 3.909 3.909 4.083 -0.174 RESID 54 (E): C 179.260 179.260 178.528 0.732 RESID 54 (E): CA 59.590 59.590 59.453 0.137 RESID 54 (E): CB 30.060 30.060 29.612 0.448 RESID 54 (E): H 7.753 7.753 8.504 -0.751 RESID 55 (K): N 119.200 119.200 119.462 -0.262 RESID 55 (K): HA 4.256 4.256 4.179 0.077 RESID 55 (K): C 179.390 179.390 179.235 0.155 RESID 55 (K): CA 57.920 57.920 58.856 -0.936 RESID 55 (K): CB 31.400 31.400 32.288 -0.888 RESID 55 (K): H 8.090 8.090 7.461 0.629 RESID 56 (V): N 116.800 116.800 116.161 0.639 RESID 56 (V): HA 3.735 3.735 3.915 -0.180 RESID 56 (V): C 177.770 177.770 177.627 0.143 RESID 56 (V): CA 65.240 65.240 65.958 -0.718 RESID 56 (V): CB 31.160 31.160 31.574 -0.414 RESID 56 (V): H 8.377 8.377 8.319 0.058 RESID 57 (K): N 125.540 125.540 122.178 3.362 RESID 57 (K): HA 4.054 4.054 4.336 -0.282 RESID 57 (K): C 178.370 178.370 178.609 -0.239 RESID 57 (K): CA 59.890 59.890 59.007 0.883 RESID 57 (K): CB 32.660 32.660 31.976 0.684 RESID 57 (K): H 8.070 8.070 8.491 -0.421 RESID 58 (E): N 116.720 116.720 119.148 -2.428 RESID 58 (E): HA 4.052 4.052 4.144 -0.092 RESID 58 (E): C 177.170 177.170 178.336 -1.166 RESID 58 (E): CA 59.380 59.380 58.978 0.402 RESID 58 (E): CB 30.060 30.060 29.783 0.277 RESID 58 (E): H 7.511 7.511 7.836 -0.325 RESID 59 (L): N 115.750 115.750 118.313 -2.563 RESID 59 (L): HA 4.556 4.556 4.383 0.173 RESID 59 (L): C 177.370 177.370 177.381 -0.011 RESID 59 (L): CA 56.430 56.430 56.849 -0.419 RESID 59 (L): CB 44.990 44.990 43.168 1.822 RESID 59 (L): H 7.372 7.372 7.565 -0.193 RESID 60 (L): N 114.170 114.170 116.869 -2.699 RESID 60 (L): HA 4.542 4.542 4.566 -0.024 RESID 60 (L): C 177.110 177.110 175.442 1.668 RESID 60 (L): CA 54.120 54.120 53.970 0.150 RESID 60 (L): CB 45.220 45.220 42.998 2.222 RESID 60 (L): H 7.969 7.969 8.165 -0.196 RESID 61 (N): N 121.520 121.520 117.191 4.329 RESID 61 (N): HA 4.396 4.396 4.421 -0.025 RESID 61 (N): C 176.230 176.230 175.693 0.537 RESID 61 (N): CA 55.060 55.060 54.837 0.223 RESID 61 (N): CB 38.110 38.110 37.693 0.417 RESID 61 (N): H 8.829 8.829 8.216 0.613 RESID 62 (E): N 123.980 123.980 119.349 4.631 RESID 62 (E): HA 4.252 4.252 3.976 0.276 RESID 62 (E): C 177.770 177.770 177.671 0.099 RESID 62 (E): CA 59.510 59.510 58.727 0.783 RESID 62 (E): CB 28.400 28.400 29.074 -0.674 RESID 62 (E): H 9.516 9.516 8.908 0.608 RESID 63 (K): N 118.120 118.120 118.491 -0.371 RESID 63 (K): HA 4.421 4.421 4.279 0.142 RESID 63 (K): C 176.470 176.470 177.261 -0.791 RESID 63 (K): CA 57.240 57.240 56.437 0.803 RESID 63 (K): CB 31.950 31.950 32.138 -0.188 RESID 63 (K): H 7.821 7.821 7.740 0.081 RESID 64 (A): N 119.880 119.880 120.234 -0.354 RESID 64 (A): HA 3.947 3.947 4.489 -0.542 RESID 64 (A): C 176.280 176.280 176.467 -0.187 RESID 64 (A): CA 53.130 53.130 51.297 1.833 RESID 64 (A): CB 20.980 20.980 19.742 1.238 RESID 64 (A): H 7.764 7.764 7.650 0.114 RESID 65 (V): N 116.870 116.870 116.294 0.576 RESID 65 (V): HA 3.733 3.733 4.164 -0.431 RESID 65 (V): C 178.430 178.430 176.517 1.913 RESID 65 (V): CA 64.980 64.980 62.196 2.784 RESID 65 (V): CB 31.640 31.640 31.384 0.256 RESID 65 (V): H 6.925 6.925 7.115 -0.190 RESID 66 (G): N 119.750 119.750 114.691 5.059 RESID 66 (G): CA 46.420 46.420 45.763 0.657 RESID 66 (G): H 9.513 9.513 8.703 0.810 RESID 67 (I): N 121.870 121.870 120.559 1.311 RESID 67 (I): HA 3.993 3.993 3.744 0.249 RESID 67 (I): C 176.960 176.960 177.108 -0.148 RESID 67 (I): CA 61.990 61.990 62.825 -0.835 RESID 67 (I): H 8.067 8.067 7.694 0.373 RESID 68 (E): N 125.190 125.190 119.209 5.981 RESID 68 (E): HA 3.700 3.700 3.957 -0.257 RESID 68 (E): C 178.240 178.240 178.164 0.076 RESID 68 (E): CA 61.730 61.730 59.882 1.848 RESID 68 (E): CB 30.060 30.060 28.602 1.458 RESID 68 (E): H 9.761 9.761 8.938 0.823 RESID 69 (S): N 111.880 111.880 114.537 -2.657 RESID 69 (S): HA 4.170 4.170 4.328 -0.158 RESID 69 (S): C 177.070 177.070 176.409 0.661 RESID 69 (S): CA 62.260 62.260 60.998 1.262 RESID 69 (S): CB 63.030 63.030 62.774 0.256 RESID 69 (S): H 8.038 8.038 8.280 -0.242 RESID 70 (R): N 121.310 121.310 123.442 -2.132 RESID 70 (R): HA 4.176 4.176 4.130 0.046 RESID 70 (R): C 178.090 178.090 178.310 -0.220 RESID 70 (R): CA 59.660 59.660 58.711 0.949 RESID 70 (R): H 7.245 7.245 7.784 -0.539 RESID 71 (L): N 117.950 117.950 119.918 -1.968 RESID 71 (L): HA 3.925 3.925 4.038 -0.113 RESID 71 (L): C 179.860 179.860 178.630 1.230 RESID 71 (L): CA 58.850 58.850 58.102 0.748 RESID 71 (L): CB 40.720 40.720 41.386 -0.666 RESID 71 (L): H 8.484 8.484 8.525 -0.041 RESID 72 (L): N 119.480 119.480 120.468 -0.988 RESID 72 (L): HA 3.997 3.997 3.870 0.127 RESID 72 (L): C 179.330 179.330 178.574 0.756 RESID 72 (L): CA 58.180 58.180 58.450 -0.271 RESID 72 (L): CB 41.840 41.840 41.113 0.727 RESID 72 (L): H 8.455 8.455 7.923 0.532 RESID 73 (A): N 123.470 123.470 121.704 1.766 RESID 73 (A): HA 4.161 4.161 3.984 0.177 RESID 73 (A): C 180.980 180.980 179.990 0.990 RESID 73 (A): CA 55.750 55.750 55.030 0.720 RESID 73 (A): CB 18.480 18.480 18.291 0.189 RESID 73 (A): H 7.649 7.649 8.226 -0.577 RESID 74 (I): N 118.760 118.760 118.671 0.089 RESID 74 (I): HA 3.294 3.294 3.644 -0.350 RESID 74 (I): C 179.130 179.130 177.539 1.591 RESID 74 (I): CA 63.890 63.890 64.803 -0.913 RESID 74 (I): H 7.796 7.796 8.003 -0.207 RESID 75 (A): N 127.070 127.070 122.352 4.718 RESID 75 (A): HA 3.838 3.838 4.068 -0.230 RESID 75 (A): C 178.840 178.840 178.909 -0.069 RESID 75 (A): CA 56.020 56.020 55.356 0.664 RESID 75 (A): CB 19.090 19.090 18.211 0.879 RESID 75 (A): H 8.895 8.895 8.451 0.444 RESID 76 (K): N 120.200 120.200 117.422 2.778 RESID 76 (K): HA 2.765 2.765 3.243 -0.478 RESID 76 (K): C 179.440 179.440 178.652 0.788 RESID 76 (K): CA 60.250 60.250 59.079 1.171 RESID 76 (K): CB 32.530 32.530 31.563 0.967 RESID 76 (K): H 8.150 8.150 8.008 0.142 RESID 77 (E): N 118.400 118.400 119.787 -1.387 RESID 77 (E): HA 4.310 4.310 4.123 0.187 RESID 77 (E): C 178.960 178.960 178.964 -0.004 RESID 77 (E): CA 58.220 58.220 59.017 -0.798 RESID 77 (E): H 7.547 7.547 7.511 0.036 RESID 78 (F): N 118.020 118.020 120.977 -2.957 RESID 78 (F): HA 4.171 4.171 4.213 -0.042 RESID 78 (F): C 175.570 175.570 177.405 -1.835 RESID 78 (F): H 8.460 8.460 8.521 -0.061 RESID 79 (H): N 122.700 122.700 120.663 2.037 RESID 79 (H): HA 4.131 4.131 4.126 0.005 RESID 79 (H): CA 61.720 61.720 60.695 1.025 RESID 79 (H): H 8.349 8.349 8.855 -0.506 RESID 80 (K): N 120.920 120.920 119.473 1.447 RESID 80 (K): HA 4.146 4.146 4.181 -0.035 RESID 80 (K): C 179.530 179.530 179.382 0.148 RESID 80 (K): CA 60.480 60.480 59.559 0.921 RESID 80 (K): CB 31.070 31.070 32.442 -1.372 RESID 80 (K): H 8.256 8.256 8.132 0.124 RESID 81 (L): N 120.720 120.720 119.024 1.696 RESID 81 (L): HA 3.949 3.949 4.154 -0.205 RESID 81 (L): C 177.830 177.830 179.046 -1.216 RESID 81 (L): CA 58.980 58.980 57.340 1.639 RESID 81 (L): CB 41.280 41.280 42.136 -0.856 RESID 81 (L): H 8.337 8.337 8.142 0.195 RESID 82 (K): N 120.620 120.620 120.036 0.584 RESID 82 (K): C 177.190 177.190 178.911 -1.721 RESID 82 (K): CA 60.890 60.890 58.744 2.146 RESID 82 (K): CB 35.030 35.030 32.035 2.995 RESID 82 (K): H 8.349 8.349 8.316 0.033 RESID 83 (S): N 113.010 113.010 114.645 -1.635 RESID 83 (S): HA 3.959 3.959 4.034 -0.075 RESID 83 (S): C 175.150 175.150 175.813 -0.663 RESID 83 (S): CA 60.920 60.920 61.507 -0.587 RESID 83 (S): CB 63.390 63.390 62.661 0.729 RESID 83 (S): H 8.335 8.335 7.929 0.406 RESID 84 (V): N 120.960 120.960 119.532 1.428 RESID 84 (V): HA 3.851 3.851 3.978 -0.127 RESID 84 (V): C 178.670 178.670 176.702 1.968 RESID 84 (V): CA 65.280 65.280 63.612 1.668 RESID 84 (V): H 7.762 7.762 7.173 0.589 RESID 85 (L): N 118.800 118.800 119.408 -0.608 RESID 85 (L): HA 4.038 4.038 4.453 -0.415 RESID 85 (L): C 177.110 177.110 175.985 1.125 RESID 85 (L): CA 58.480 58.480 55.673 2.807 RESID 85 (L): CB 45.770 45.770 43.963 1.807 RESID 85 (L): H 8.195 8.195 7.701 0.494 RESID 86 (C): N 115.230 115.230 118.138 -2.908 RESID 86 (C): HA 5.066 5.066 4.931 0.135 RESID 86 (C): C 174.420 174.420 174.223 0.197 RESID 86 (C): CA 58.950 58.950 58.468 0.482 RESID 86 (C): CB 30.140 30.140 29.267 0.872 RESID 86 (C): H 8.461 8.461 7.840 0.621 RESID 87 (T): N 116.950 116.950 119.240 -2.290 RESID 87 (T): HA 3.916 3.916 4.280 -0.364 RESID 87 (T): C 175.890 175.890 175.742 0.148 RESID 87 (T): CA 62.800 62.800 64.429 -1.629 RESID 87 (T): CB 69.470 69.470 69.253 0.217 RESID 87 (T): H 8.118 8.118 8.121 -0.003 RESID 88 (G): N 111.400 111.400 115.484 -4.084 RESID 88 (G): C 174.280 174.280 173.783 0.497 RESID 88 (G): CA 46.500 46.500 45.158 1.342 RESID 88 (G): H 8.699 8.699 8.583 0.116 RESID 89 (V): N 121.000 121.000 121.491 -0.491 RESID 89 (V): HA 4.108 4.108 4.110 -0.002 RESID 89 (V): C 175.190 175.190 175.010 0.180 RESID 89 (V): CA 61.690 61.690 61.701 -0.011 RESID 89 (V): CB 33.530 33.530 32.135 1.395 RESID 89 (V): H 7.719 7.719 7.432 0.287 RESID 90 (N): N 127.350 127.350 125.854 1.496 RESID 90 (N): HA 4.699 4.699 4.820 -0.121 RESID 90 (N): C 175.920 175.920 175.261 0.659 RESID 90 (N): CA 53.480 53.480 53.007 0.473 RESID 90 (N): CB 39.140 39.140 39.859 -0.719 RESID 90 (N): H 8.694 8.694 8.595 0.099 RESID 91 (E): N 125.380 125.380 119.338 6.042 RESID 91 (E): HA 4.005 4.005 4.384 -0.379 RESID 91 (E): C 177.050 177.050 175.529 1.521 RESID 91 (E): CA 60.190 60.190 57.111 3.079 RESID 91 (E): H 8.954 8.954 8.541 0.412 RESID 92 (T): N 115.220 115.220 115.932 -0.712 RESID 92 (T): HA 3.997 3.997 4.721 -0.724 RESID 92 (T): H 8.242 8.242 7.657 0.585 RESID 93 (P): HA 4.536 4.536 4.619 -0.083 RESID 93 (P): C 175.490 175.490 176.338 -0.848 RESID 93 (P): CA 62.030 62.030 62.441 -0.411 RESID 93 (P): CB 32.660 32.660 32.376 0.284 RESID 94 (A): N 121.640 121.640 123.856 -2.216 RESID 94 (A): HA 3.806 3.806 4.238 -0.432 RESID 94 (A): C 177.410 177.410 177.259 0.151 RESID 94 (A): CA 54.370 54.370 52.813 1.557 RESID 94 (A): CB 19.000 19.000 19.408 -0.408 RESID 94 (A): H 8.323 8.323 8.445 -0.122 RESID 95 (H): N 113.670 113.670 118.926 -5.256 RESID 95 (H): HA 4.699 4.699 4.637 0.062 RESID 95 (H): C 171.290 171.290 173.320 -2.030 RESID 95 (H): CA 54.460 54.460 55.261 -0.801 RESID 95 (H): CB 31.320 31.320 29.171 2.149 RESID 95 (H): H 7.577 7.577 7.971 -0.394 RESID 96 (V): N 117.190 117.190 123.618 -6.428 RESID 96 (V): HA 4.123 4.123 4.486 -0.363 RESID 96 (V): C 176.040 176.040 174.945 1.095 RESID 96 (V): CA 60.450 60.450 59.648 0.803 RESID 96 (V): CB 34.480 34.480 33.766 0.714 RESID 96 (V): H 7.685 7.685 7.993 -0.308 RESID 97 (A): N 131.340 131.340 130.198 1.142 RESID 97 (A): HA 4.276 4.276 4.186 0.090 RESID 97 (A): C 176.900 176.900 176.237 0.663 RESID 97 (A): CA 52.920 52.920 52.581 0.339 RESID 97 (A): CB 20.820 20.820 19.294 1.526 RESID 97 (A): H 8.716 8.716 8.283 0.433 RESID 98 (N): N 114.170 114.170 119.580 -5.410 RESID 98 (N): HA 4.807 4.807 4.756 0.051 RESID 98 (N): C 174.340 174.340 174.160 0.180 RESID 98 (N): CA 52.190 52.190 53.369 -1.179 RESID 98 (N): CB 38.980 38.980 39.188 -0.208 RESID 98 (N): H 7.940 7.940 8.610 -0.670 RESID 99 (R): N 116.590 116.590 118.592 -2.002 RESID 99 (R): HA 4.906 4.906 4.611 0.295 RESID 99 (R): C 174.680 174.680 174.360 0.320 RESID 99 (R): CA 53.520 53.520 54.427 -0.907 RESID 99 (R): CB 29.430 29.430 32.978 -3.548 RESID 99 (R): H 7.399 7.399 7.748 -0.349 RESID 100 (V): N 120.070 120.070 124.075 -4.005 RESID 100 (V): HA 4.327 4.327 4.540 -0.213 RESID 100 (V): C 173.720 173.720 175.458 -1.738 RESID 100 (V): CA 61.390 61.390 61.059 0.331 RESID 100 (V): CB 29.110 29.110 34.117 -5.007 RESID 100 (V): H 9.373 9.373 8.758 0.615 RESID 101 (S): N 125.790 125.790 124.119 1.671 RESID 101 (S): HA 2.919 2.919 4.286 -1.367 RESID 101 (S): CA 57.280 57.280 57.259 0.021 RESID 101 (S): H 8.973 8.973 8.834 0.139 RESID 102 (P): C 178.090 178.090 178.286 -0.196 RESID 102 (P): CA 66.350 66.350 65.777 0.573 RESID 102 (P): CB 31.800 31.800 31.726 0.074 RESID 103 (G): N 102.700 102.700 104.655 -1.955 RESID 103 (G): C 177.150 177.150 175.693 1.457 RESID 103 (G): CA 47.060 47.060 46.625 0.435 RESID 103 (G): H 8.323 8.323 8.468 -0.145 RESID 104 (D): N 122.030 122.030 123.197 -1.167 RESID 104 (D): HA 4.561 4.561 4.568 -0.007 RESID 104 (D): C 178.220 178.220 178.226 -0.006 RESID 104 (D): CA 57.240 57.240 57.545 -0.305 RESID 104 (D): CB 40.480 40.480 40.907 -0.427 RESID 104 (D): H 7.441 7.441 7.431 0.010 RESID 105 (A): N 123.060 123.060 123.290 -0.230 RESID 105 (A): HA 3.822 3.822 4.038 -0.216 RESID 105 (A): C 178.600 178.600 179.436 -0.836 RESID 105 (A): CA 55.960 55.960 55.531 0.429 RESID 105 (A): CB 19.240 19.240 18.475 0.765 RESID 105 (A): H 8.679 8.679 8.441 0.238 RESID 106 (I): N 115.380 115.380 114.018 1.362 RESID 106 (I): HA 3.677 3.677 3.366 0.311 RESID 106 (I): C 177.980 177.980 177.471 0.509 RESID 106 (I): CA 64.510 64.510 64.543 -0.033 RESID 106 (I): CB 36.770 36.770 37.167 -0.397 RESID 106 (I): H 7.525 7.525 7.617 -0.092 RESID 107 (S): N 114.190 114.190 117.702 -3.512 RESID 107 (S): HA 4.211 4.211 4.009 0.202 RESID 107 (S): C 176.550 176.550 176.646 -0.096 RESID 107 (S): CA 63.310 63.310 62.058 1.252 RESID 107 (S): CB 63.860 63.860 63.049 0.811 RESID 107 (S): H 7.823 7.823 7.410 0.413 RESID 108 (M): N 121.050 121.050 121.828 -0.778 RESID 108 (M): HA 4.034 4.034 4.219 -0.185 RESID 108 (M): C 174.960 174.960 178.142 -3.182 RESID 108 (M): CA 60.880 60.880 59.889 0.991 RESID 108 (M): H 9.214 9.214 8.668 0.546 RESID 109 (L): N 117.910 117.910 120.270 -2.360 RESID 109 (L): HA 3.839 3.839 3.794 0.045 RESID 109 (L): C 178.280 178.280 179.112 -0.832 RESID 109 (L): CA 58.950 58.950 58.015 0.935 RESID 109 (L): H 7.973 7.973 8.296 -0.323 RESID 110 (Y): N 115.370 115.370 116.264 -0.894 RESID 110 (Y): HA 4.155 4.155 4.138 0.017 RESID 110 (Y): C 178.640 178.640 178.538 0.102 RESID 110 (Y): CA 61.950 61.950 58.367 3.583 RESID 110 (Y): CB 38.900 38.900 37.118 1.782 RESID 110 (Y): H 7.288 7.288 7.390 -0.102 RESID 111 (V): N 120.060 120.060 119.634 0.426 RESID 111 (V): HA 3.593 3.593 3.672 -0.079 RESID 111 (V): C 178.350 178.350 178.026 0.324 RESID 111 (V): CA 66.520 66.520 66.413 0.107 RESID 111 (V): CB 32.270 32.270 30.777 1.492 RESID 111 (V): H 8.456 8.456 8.446 0.010 RESID 112 (L): N 118.770 118.770 119.795 -1.025 RESID 112 (L): HA 4.059 4.059 3.801 0.258 RESID 112 (L): C 178.730 178.730 179.335 -0.605 RESID 112 (L): CA 58.610 58.610 58.456 0.154 RESID 112 (L): CB 40.560 40.560 41.043 -0.483 RESID 112 (L): H 8.758 8.758 8.401 0.357 RESID 113 (S): N 114.190 114.190 113.934 0.256 RESID 113 (S): HA 4.299 4.299 4.214 0.085 RESID 113 (S): C 176.870 176.870 176.428 0.442 RESID 113 (S): CA 62.330 62.330 61.440 0.890 RESID 113 (S): CB 63.070 63.070 63.282 -0.212 RESID 113 (S): H 7.437 7.437 7.618 -0.181 RESID 114 (I): N 123.670 123.670 122.160 1.510 RESID 114 (I): HA 3.950 3.950 3.880 0.070 RESID 114 (I): C 178.540 178.540 177.153 1.387 RESID 114 (I): CA 64.430 64.430 64.317 0.114 RESID 114 (I): CB 38.430 38.430 38.021 0.409 RESID 114 (I): H 7.482 7.482 8.040 -0.558 RESID 115 (T): N 119.290 119.290 116.688 2.602 RESID 115 (T): HA 3.925 3.925 4.342 -0.417 RESID 115 (T): C 177.240 177.240 176.423 0.817 RESID 115 (T): CA 67.550 67.550 67.038 0.512 RESID 115 (T): CB 68.280 68.280 68.401 -0.121 RESID 115 (T): H 9.013 9.013 8.607 0.406 RESID 116 (H): N 119.810 119.810 120.259 -0.449 RESID 116 (H): HA 3.936 3.936 4.574 -0.638 RESID 116 (H): C 178.130 178.130 176.620 1.510 RESID 116 (H): CA 62.540 62.540 58.744 3.796 RESID 116 (H): CB 31.640 31.640 30.542 1.098 RESID 116 (H): H 8.942 8.942 7.966 0.976 RESID 117 (R): N 121.200 121.200 119.644 1.556 RESID 117 (R): HA 4.114 4.114 4.141 -0.027 RESID 117 (R): C 179.800 179.800 178.251 1.549 RESID 117 (R): CA 60.230 60.230 59.309 0.920 RESID 117 (R): CB 30.610 30.610 30.153 0.457 RESID 117 (R): H 7.455 7.455 8.176 -0.721 RESID 118 (E): N 119.840 119.840 120.631 -0.791 RESID 118 (E): HA 4.472 4.472 4.449 0.023 RESID 118 (E): C 180.390 180.390 178.973 1.417 RESID 118 (E): CA 59.340 59.340 58.166 1.174 RESID 118 (E): CB 31.400 31.400 29.224 2.176 RESID 118 (E): H 8.416 8.416 8.265 0.151 RESID 119 (L): N 119.370 119.370 122.387 -3.017 RESID 119 (L): HA 4.123 4.123 4.146 -0.023 RESID 119 (L): C 178.920 178.920 178.706 0.214 RESID 119 (L): CA 57.450 57.450 58.076 -0.626 RESID 119 (L): CB 42.380 42.380 41.880 0.500 RESID 119 (L): H 9.099 9.099 7.967 1.132 RESID 120 (S): N 117.210 117.210 114.818 2.392 RESID 120 (S): HA 3.967 3.967 4.085 -0.118 RESID 120 (S): C 176.280 176.280 176.787 -0.507 RESID 120 (S): CA 63.140 63.140 62.444 0.696 RESID 120 (S): CB 62.600 62.600 62.694 -0.094 RESID 120 (S): H 8.267 8.267 8.051 0.216 RESID 121 (S): N 118.370 118.370 118.456 -0.086 RESID 121 (S): HA 4.296 4.296 4.216 0.080 RESID 121 (S): C 177.070 177.070 176.357 0.713 RESID 121 (S): CA 61.990 61.990 61.086 0.905 RESID 121 (S): CB 62.990 62.990 63.363 -0.373 RESID 121 (S): H 7.787 7.787 8.066 -0.279 RESID 122 (L): N 123.680 123.680 124.291 -0.611 RESID 122 (L): HA 3.182 3.182 3.151 0.031 RESID 122 (L): C 176.810 176.810 177.731 -0.921 RESID 122 (L): CA 57.710 57.710 57.946 -0.236 RESID 122 (L): H 7.920 7.920 8.633 -0.713 RESID 123 (K): N 119.980 119.980 119.040 0.940 RESID 123 (K): HA 3.602 3.602 3.773 -0.171 RESID 123 (K): C 178.330 178.330 178.699 -0.369 RESID 123 (K): CA 60.490 60.490 58.994 1.496 RESID 123 (K): CB 32.270 32.270 31.623 0.647 RESID 123 (K): H 8.237 8.237 8.091 0.146 RESID 124 (N): N 116.180 116.180 118.030 -1.850 RESID 124 (N): HA 4.335 4.335 4.272 0.063 RESID 124 (N): C 177.770 177.770 177.266 0.504 RESID 124 (N): CA 56.260 56.260 56.527 -0.267 RESID 124 (N): CB 38.270 38.270 38.392 -0.123 RESID 124 (N): H 7.324 7.324 7.946 -0.622 RESID 125 (K): N 122.150 122.150 119.549 2.601 RESID 125 (K): HA 3.350 3.350 3.766 -0.416 RESID 125 (K): C 177.200 177.200 178.342 -1.142 RESID 125 (K): CA 56.940 56.940 57.992 -1.052 RESID 125 (K): CB 29.510 29.510 31.384 -1.874 RESID 125 (K): H 7.732 7.732 7.806 -0.074 RESID 126 (I): N 118.400 118.400 120.267 -1.867 RESID 126 (I): HA 3.566 3.566 3.069 0.497 RESID 126 (I): C 177.540 177.540 177.362 0.178 RESID 126 (I): CA 66.310 66.310 65.076 1.234 RESID 126 (I): CB 37.800 37.800 37.580 0.220 RESID 126 (I): H 8.116 8.116 8.047 0.069 RESID 127 (D): N 117.970 117.970 120.355 -2.385 RESID 127 (D): HA 4.296 4.296 4.223 0.073 RESID 127 (D): C 178.620 178.620 178.666 -0.046 RESID 127 (D): CA 58.100 58.100 57.989 0.111 RESID 127 (D): CB 40.640 40.640 40.695 -0.055 RESID 127 (D): H 7.191 7.191 8.084 -0.893 RESID 128 (E): N 119.560 119.560 119.272 0.288 RESID 128 (E): HA 3.935 3.935 3.960 -0.025 RESID 128 (E): C 180.480 180.480 178.964 1.516 RESID 128 (E): CA 59.640 59.640 58.886 0.754 RESID 128 (E): CB 29.740 29.740 29.513 0.227 RESID 128 (E): H 7.245 7.245 7.752 -0.507 RESID 129 (W): N 123.190 123.190 117.062 6.128 RESID 129 (W): HA 4.580 4.580 4.621 -0.041 RESID 129 (W): C 179.350 179.350 177.889 1.461 RESID 129 (W): CA 58.610 58.610 56.611 2.000 RESID 129 (W): CB 29.980 29.980 28.861 1.119 RESID 129 (W): H 8.934 8.934 7.527 1.407 RESID 130 (K): N 118.150 118.150 120.312 -2.162 RESID 130 (K): HA 4.080 4.080 4.198 -0.118 RESID 130 (K): C 177.430 177.430 177.621 -0.191 RESID 130 (K): CA 59.080 59.080 57.423 1.657 RESID 130 (K): CB 33.380 33.380 32.229 1.151 RESID 130 (K): H 8.694 8.694 8.140 0.554 RESID 131 (K): N 116.980 116.980 117.253 -0.273 RESID 131 (K): HA 4.200 4.200 4.248 -0.048 RESID 131 (K): C 177.070 177.070 176.629 0.441 RESID 131 (K): CA 57.370 57.370 56.582 0.788 RESID 131 (K): CB 33.300 33.300 33.040 0.260 RESID 131 (K): H 7.432 7.432 7.496 -0.064 RESID 132 (V): N 120.920 120.920 121.086 -0.166 RESID 132 (V): HA 3.828 3.828 4.055 -0.227 RESID 132 (V): C 176.230 176.230 175.354 0.876 RESID 132 (V): CA 64.850 64.850 62.454 2.396 RESID 132 (V): CB 31.480 31.480 32.499 -1.019 RESID 132 (V): H 7.242 7.242 7.471 -0.229 RESID 133 (K): N 128.310 128.310 124.466 3.844 RESID 133 (K): HA 4.469 4.469 4.510 -0.041 RESID 133 (K): C 175.720 175.720 174.992 0.728 RESID 133 (K): CA 55.360 55.360 54.310 1.050 RESID 133 (K): CB 34.720 34.720 34.260 0.460 RESID 133 (K): H 8.297 8.297 7.930 0.367 RESID 134 (A): N 123.150 123.150 123.031 0.119 RESID 134 (A): HA 4.317 4.317 4.758 -0.441 RESID 134 (A): C 178.010 178.010 177.419 0.591 RESID 134 (A): CA 52.450 52.450 52.284 0.166 RESID 134 (A): CB 19.480 19.480 17.465 2.015 RESID 134 (A): H 8.215 8.215 8.196 0.019 RESID 135 (S): N 114.370 114.370 118.765 -4.395 RESID 135 (S): HA 4.698 4.698 4.637 0.061 RESID 135 (S): C 175.360 175.360 176.459 -1.099 RESID 135 (S): CA 57.670 57.670 56.169 1.501 RESID 135 (S): CB 65.200 65.200 64.523 0.677 RESID 135 (S): H 8.192 8.192 7.852 0.340 RESID 136 (E): N 122.860 122.860 122.818 0.042 RESID 136 (E): C 176.560 176.560 176.636 -0.076 RESID 136 (E): CA 58.390 58.390 58.512 -0.122 RESID 136 (E): CB 29.580 29.580 29.230 0.350 RESID 136 (E): H 8.856 8.856 8.982 -0.126 RESID 137 (D): N 118.310 118.310 119.001 -0.691 RESID 137 (D): HA 4.525 4.525 4.536 -0.011 RESID 137 (D): C 176.900 176.900 176.742 0.158 RESID 137 (D): CA 54.290 54.290 53.890 0.400 RESID 137 (D): CB 40.480 40.480 41.183 -0.703 RESID 137 (D): H 8.138 8.138 7.622 0.516 RESID 138 (G): N 108.170 108.170 108.903 -0.733 RESID 138 (G): C 174.940 174.940 174.673 0.267 RESID 138 (G): CA 45.560 45.560 45.176 0.384 RESID 138 (G): H 8.027 8.027 7.977 0.050 RESID 139 (T): N 117.720 117.720 116.310 1.410 RESID 139 (T): HA 4.135 4.135 4.299 -0.164 RESID 139 (T): C 174.380 174.380 173.985 0.395 RESID 139 (T): CA 64.600 64.600 62.830 1.770 RESID 139 (T): CB 69.550 69.550 69.654 -0.104 RESID 139 (T): H 8.009 8.009 7.518 0.491 RESID 140 (K): N 125.620 125.620 125.441 0.179 RESID 140 (K): HA 4.642 4.642 4.390 0.252 RESID 140 (K): C 177.190 177.190 175.562 1.628 RESID 140 (K): CA 55.230 55.230 55.176 0.054 RESID 140 (K): CB 35.030 35.030 33.889 1.141 RESID 140 (K): H 8.477 8.477 8.338 0.139 RESID 141 (V): N 116.850 116.850 118.912 -2.062 RESID 141 (V): HA 3.924 3.924 4.108 -0.184 RESID 141 (V): C 175.620 175.620 176.109 -0.489 RESID 141 (V): CA 62.590 62.590 61.767 0.823 RESID 141 (V): H 7.985 7.985 8.304 -0.319 RESID 142 (I): N 123.310 123.310 128.511 -5.201 RESID 142 (I): HA 3.865 3.865 4.074 -0.209 RESID 142 (I): C 175.660 175.660 175.001 0.659 RESID 142 (I): CA 62.330 62.330 60.463 1.867 RESID 142 (I): H 8.395 8.395 8.752 -0.357 RESID 143 (Q): N 126.470 126.470 127.615 -1.145 RESID 143 (Q): HA 4.395 4.395 4.519 -0.124 RESID 143 (Q): C 176.640 176.640 175.160 1.480 RESID 143 (Q): CA 57.280 57.280 56.149 1.131 RESID 143 (Q): CB 31.010 31.010 30.456 0.554 RESID 143 (Q): H 9.309 9.309 7.975 1.334 RESID 144 (N): N 112.670 112.670 116.518 -3.848 RESID 144 (N): HA 4.832 4.832 5.103 -0.271 RESID 144 (N): C 174.980 174.980 175.047 -0.067 RESID 144 (N): CA 52.450 52.450 51.932 0.518 RESID 144 (N): CB 40.720 40.720 41.109 -0.390 RESID 144 (N): H 7.606 7.606 7.556 0.050 RESID 145 (I): N 109.260 109.260 123.148 -13.888 RESID 145 (I): HA 3.993 3.993 3.834 0.159 RESID 145 (I): C 175.850 175.850 175.569 0.281 RESID 145 (I): CA 64.080 64.080 60.661 3.419 RESID 145 (I): CB 35.110 35.110 38.342 -3.232 RESID 145 (I): H 7.717 7.717 8.652 -0.935 RESID 146 (K): N 118.050 118.050 119.441 -1.391 RESID 146 (K): HA 3.994 3.994 4.345 -0.351 RESID 146 (K): C 176.360 176.360 175.792 0.568 RESID 146 (K): CA 57.150 57.150 55.235 1.915 RESID 146 (K): CB 31.010 31.010 31.778 -0.768 RESID 146 (K): H 8.012 8.012 7.337 0.675 RESID 147 (D): N 122.790 122.790 120.835 1.955 RESID 147 (D): HA 4.306 4.306 4.618 -0.312 RESID 147 (D): C 176.450 176.450 176.934 -0.484 RESID 147 (D): CA 55.230 55.230 53.697 1.533 RESID 147 (D): CB 44.120 44.120 43.556 0.564 RESID 147 (D): H 7.182 7.182 7.412 -0.230 RESID 148 (D): N 128.410 128.410 123.266 5.144 RESID 148 (D): HA 4.451 4.451 4.240 0.211 RESID 148 (D): C 177.980 177.980 178.004 -0.024 RESID 148 (D): CA 57.750 57.750 58.255 -0.505 RESID 148 (D): CB 41.120 41.120 40.766 0.354 RESID 148 (D): H 8.927 8.927 8.717 0.210 RESID 149 (R): N 117.420 117.420 117.331 0.089 RESID 149 (R): HA 4.162 4.162 4.031 0.131 RESID 149 (R): C 177.710 177.710 178.072 -0.362 RESID 149 (R): CA 58.690 58.690 58.386 0.304 RESID 149 (R): H 9.733 9.733 8.439 1.294 RESID 150 (T): N 107.520 107.520 113.521 -6.001 RESID 150 (T): HA 4.094 4.094 3.922 0.172 RESID 150 (T): C 177.170 177.170 176.638 0.532 RESID 150 (T): CA 62.160 62.160 65.740 -3.580 RESID 150 (T): CB 69.940 69.940 68.061 1.879 RESID 150 (T): H 7.688 7.688 7.159 0.529 RESID 151 (N): N 121.660 121.660 121.194 0.466 RESID 151 (N): HA 4.522 4.522 4.534 -0.012 RESID 151 (N): C 177.520 177.520 177.731 -0.211 RESID 151 (N): CA 57.620 57.620 56.484 1.136 RESID 151 (N): CB 38.350 38.350 37.637 0.713 RESID 151 (N): H 8.717 8.717 8.738 -0.021 RESID 152 (T): N 112.410 112.410 116.843 -4.433 RESID 152 (T): HA 3.988 3.988 4.113 -0.125 RESID 152 (T): C 177.340 177.340 176.429 0.911 RESID 152 (T): CA 65.410 65.410 67.058 -1.648 RESID 152 (T): CB 68.280 68.280 68.629 -0.349 RESID 152 (T): H 7.823 7.823 8.195 -0.372 RESID 153 (W): N 124.340 124.340 124.227 0.113 RESID 153 (W): HA 4.267 4.267 4.469 -0.202 RESID 153 (W): CA 63.010 63.010 61.504 1.506 RESID 153 (W): H 8.072 8.072 7.548 0.524 RESID 154 (F): N 118.820 118.820 118.485 0.335 RESID 154 (F): HA 4.238 4.238 3.972 0.266 RESID 154 (F): C 178.960 178.960 178.238 0.722 RESID 154 (F): CA 64.680 64.680 62.422 2.257 RESID 154 (F): H 7.802 7.802 9.139 -1.337 RESID 155 (V): N 124.010 124.010 118.571 5.439 RESID 155 (V): HA 4.605 4.605 4.032 0.573 RESID 155 (V): C 180.440 180.440 178.085 2.355 RESID 155 (V): CA 66.270 66.270 65.664 0.606 RESID 155 (V): H 8.699 8.699 8.675 0.024 RESID 156 (A): N 121.800 121.800 121.297 0.503 RESID 156 (A): HA 4.156 4.156 4.086 0.070 RESID 156 (A): C 178.070 178.070 178.538 -0.468 RESID 156 (A): CA 54.200 54.200 54.433 -0.233 RESID 156 (A): CB 18.210 18.210 18.508 -0.298 RESID 156 (A): H 7.984 7.984 7.415 0.569 RESID 157 (H): N 113.440 113.440 114.294 -0.854 RESID 157 (H): HA 4.685 4.685 4.361 0.324 RESID 157 (H): C 173.010 173.010 175.790 -2.780 RESID 157 (H): CA 56.900 56.900 56.889 0.011 RESID 157 (H): CB 28.210 28.210 30.774 -2.564 RESID 157 (H): H 7.391 7.391 7.844 -0.453 RESID 158 (G): N 104.180 104.180 106.227 -2.047 RESID 158 (G): C 174.420 174.420 174.230 0.190 RESID 158 (G): CA 46.030 46.030 44.879 1.151 RESID 158 (G): H 7.648 7.648 7.859 -0.211 RESID 159 (F): N 118.540 118.540 122.804 -4.264 RESID 159 (F): HA 4.599 4.599 4.530 0.069 RESID 159 (F): C 175.080 175.080 175.440 -0.360 RESID 159 (F): CA 57.750 57.750 57.650 0.100 RESID 159 (F): CB 40.400 40.400 38.049 2.351 RESID 159 (F): H 8.313 8.313 8.609 -0.296 RESID 160 (K): N 120.730 120.730 124.772 -4.042 RESID 160 (K): HA 4.686 4.686 4.422 0.264 RESID 160 (K): C 178.230 178.230 177.754 0.476 RESID 160 (K): CA 55.060 55.060 55.328 -0.268 RESID 160 (K): CB 33.530 33.530 34.391 -0.861 RESID 160 (K): H 9.017 9.017 8.193 0.824 RESID 161 (V): N 124.990 124.990 121.677 3.313 RESID 161 (V): HA 3.468 3.468 3.855 -0.387 RESID 161 (V): C 178.090 178.090 176.445 1.645 RESID 161 (V): CA 67.460 67.460 65.119 2.341 RESID 161 (V): CB 31.320 31.320 31.491 -0.171 RESID 161 (V): H 8.701 8.701 8.622 0.079 RESID 162 (A): N 118.140 118.140 117.542 0.598 RESID 162 (A): HA 4.194 4.194 4.309 -0.115 RESID 162 (A): C 178.640 178.640 178.117 0.523 RESID 162 (A): CA 54.250 54.250 52.794 1.456 RESID 162 (A): CB 19.160 19.160 18.608 0.551 RESID 162 (A): H 8.482 8.482 7.834 0.648 RESID 163 (E): N 115.120 115.120 117.942 -2.822 RESID 163 (E): HA 4.454 4.454 4.555 -0.101 RESID 163 (E): C 176.110 176.110 176.986 -0.876 RESID 163 (E): CA 55.570 55.570 57.059 -1.489 RESID 163 (E): CB 30.690 30.690 31.700 -1.010 RESID 163 (E): H 7.622 7.622 8.018 -0.396 RESID 164 (L): N 121.040 121.040 117.911 3.129 RESID 164 (L): HA 5.020 5.020 4.915 0.105 RESID 164 (L): C 177.940 177.940 175.998 1.942 RESID 164 (L): CA 54.160 54.160 54.475 -0.315 RESID 164 (L): CB 42.850 42.850 42.974 -0.124 RESID 164 (L): H 7.340 7.340 7.534 -0.194 RESID 165 (N): N 120.320 120.320 117.681 2.639 RESID 165 (N): HA 4.587 4.587 4.932 -0.345 RESID 165 (N): C 176.750 176.750 173.954 2.796 RESID 165 (N): CA 52.190 52.190 51.746 0.444 RESID 165 (N): CB 39.690 39.690 41.964 -2.274 RESID 165 (N): H 8.419 8.419 8.278 0.141 RESID 166 (D): N 120.010 120.010 123.074 -3.064 RESID 166 (D): HA 4.435 4.435 4.433 0.002 RESID 166 (D): C 175.620 175.620 174.439 1.181 RESID 166 (D): CA 53.350 53.350 54.298 -0.948 RESID 166 (D): CB 38.900 38.900 42.004 -3.104 RESID 166 (D): H 8.299 8.299 8.500 -0.201 RESID 167 (V): N 121.580 121.580 119.629 1.951 RESID 167 (V): HA 4.220 4.220 4.393 -0.173 RESID 167 (V): C 175.530 175.530 174.255 1.275 RESID 167 (V): CA 61.520 61.520 60.499 1.021 RESID 167 (V): CB 33.930 33.930 36.248 -2.318 RESID 167 (V): H 7.361 7.361 8.401 -1.040 RESID 168 (T): N 116.400 116.400 117.546 -1.146 RESID 168 (T): HA 4.816 4.816 4.865 -0.049 RESID 168 (T): C 175.570 175.570 176.236 -0.666 RESID 168 (T): CA 61.430 61.430 61.312 0.118 RESID 168 (T): CB 70.970 70.970 69.561 1.409 RESID 168 (T): H 8.142 8.142 8.274 -0.132 RESID 169 (L): N 118.800 118.800 124.199 -5.399 RESID 169 (L): HA 3.944 3.944 4.130 -0.186 RESID 169 (L): C 179.070 179.070 178.813 0.257 RESID 169 (L): CA 58.440 58.440 57.734 0.706 RESID 169 (L): CB 41.120 41.120 40.725 0.395 RESID 169 (L): H 8.237 8.237 8.136 0.101 RESID 170 (E): N 116.560 116.560 118.987 -2.427 RESID 170 (E): HA 4.010 4.010 3.993 0.017 RESID 170 (E): C 178.900 178.900 178.464 0.436 RESID 170 (E): CA 59.810 59.810 60.253 -0.443 RESID 170 (E): CB 29.510 29.510 28.662 0.848 RESID 170 (E): H 8.474 8.474 8.651 -0.177 RESID 171 (K): N 120.690 120.690 120.668 0.022 RESID 171 (K): HA 4.136 4.136 4.137 -0.001 RESID 171 (K): C 178.920 178.920 178.537 0.383 RESID 171 (K): CA 59.080 59.080 59.074 0.006 RESID 171 (K): H 7.684 7.684 7.394 0.290 RESID 172 (L): N 118.480 118.480 121.091 -2.611 RESID 172 (L): HA 3.951 3.951 4.068 -0.117 RESID 172 (L): C 177.940 177.940 178.046 -0.106 RESID 172 (L): CA 58.520 58.520 57.667 0.853 RESID 172 (L): CB 41.830 41.830 41.209 0.622 RESID 172 (L): H 8.138 8.138 8.356 -0.218 RESID 173 (A): N 118.900 118.900 120.408 -1.508 RESID 173 (A): HA 3.817 3.817 4.022 -0.205 RESID 173 (A): C 180.050 180.050 179.904 0.146 RESID 173 (A): CA 55.870 55.870 55.384 0.486 RESID 173 (A): CB 18.610 18.610 18.368 0.242 RESID 173 (A): H 8.739 8.739 8.623 0.116 RESID 174 (T): N 113.320 113.320 115.629 -2.309 RESID 174 (T): HA 3.968 3.968 4.071 -0.103 RESID 174 (T): C 176.300 176.300 176.254 0.046 RESID 174 (T): CA 67.080 67.080 66.870 0.210 RESID 174 (T): CB 69.390 69.390 68.631 0.759 RESID 174 (T): H 7.603 7.603 7.519 0.084 RESID 175 (V): N 119.380 119.380 122.213 -2.833 RESID 175 (V): HA 3.965 3.965 3.807 0.158 RESID 175 (V): C 177.960 177.960 177.310 0.650 RESID 175 (V): CA 66.010 66.010 66.033 -0.023 RESID 175 (V): CB 31.560 31.560 31.664 -0.104 RESID 175 (V): H 7.558 7.558 7.847 -0.289 RESID 176 (V): N 119.720 119.720 119.546 0.174 RESID 176 (V): HA 3.529 3.529 3.777 -0.248 RESID 176 (V): C 178.030 178.030 176.577 1.453 RESID 176 (V): CA 67.980 67.980 64.944 3.036 RESID 176 (V): CB 31.010 31.010 31.998 -0.988 RESID 176 (V): H 8.583 8.583 8.524 0.059 RESID 177 (N): N 117.380 117.380 119.106 -1.726 RESID 177 (N): HA 4.364 4.364 4.423 -0.059 RESID 177 (N): C 178.070 178.070 177.559 0.511 RESID 177 (N): CA 57.030 57.030 56.878 0.152 RESID 177 (N): CB 38.820 38.820 38.505 0.315 RESID 177 (N): H 8.386 8.386 7.832 0.554 RESID 178 (E): N 118.920 118.920 119.480 -0.560 RESID 178 (E): HA 3.962 3.962 4.112 -0.150 RESID 178 (E): C 177.660 177.660 178.162 -0.502 RESID 178 (E): CA 59.340 59.340 58.808 0.532 RESID 178 (E): CB 29.660 29.660 29.512 0.148 RESID 178 (E): H 7.940 7.940 7.838 0.102 RESID 179 (L): N 118.680 118.680 117.202 1.478 RESID 179 (L): HA 4.425 4.425 4.278 0.147 RESID 179 (L): C 178.540 178.540 178.942 -0.402 RESID 179 (L): CA 58.390 58.390 57.008 1.382 RESID 179 (L): CB 43.170 43.170 42.370 0.800 RESID 179 (L): H 7.505 7.505 7.759 -0.254 RESID 180 (V): N 114.380 114.380 118.482 -4.102 RESID 180 (V): HA 3.788 3.788 4.310 -0.522 RESID 180 (V): C 176.770 176.770 176.787 -0.017 RESID 180 (V): CA 66.350 66.350 63.639 2.711 RESID 180 (V): CB 31.950 31.950 32.480 -0.530 RESID 180 (V): H 8.500 8.500 8.384 0.116 RESID 181 (S): N 111.600 111.600 112.863 -1.263 RESID 181 (S): HA 4.649 4.649 4.562 0.087 RESID 181 (S): C 172.870 172.870 173.488 -0.618 RESID 181 (S): CA 57.410 57.410 58.518 -1.108 RESID 181 (S): CB 63.940 63.940 63.219 0.721 RESID 181 (S): H 7.719 7.719 7.621 0.098 RESID 182 (H): N 124.590 124.590 123.337 1.253 RESID 182 (H): HA 4.144 4.144 4.641 -0.497 RESID 182 (H): C 177.890 177.890 175.111 2.779 RESID 182 (H): CA 59.040 59.040 55.886 3.154 RESID 182 (H): CB 31.950 31.950 30.426 1.524 RESID 182 (H): H 7.181 7.181 7.393 -0.212 RESID 183 (K): N 127.600 127.600 129.142 -1.542 RESID 183 (K): HA 4.001 4.001 4.016 -0.015 RESID 183 (K): C 179.450 179.450 178.038 1.412 RESID 183 (K): CA 60.230 60.230 60.583 -0.353 RESID 183 (K): CB 32.190 32.190 32.516 -0.326 RESID 183 (K): H 8.602 8.602 8.437 0.165 RESID 184 (D): N 123.690 123.690 119.602 4.088 RESID 184 (D): HA 4.868 4.868 4.582 0.286 RESID 184 (D): C 178.600 178.600 178.463 0.137 RESID 184 (D): CA 58.570 58.570 57.261 1.309 RESID 184 (D): CB 41.510 41.510 40.873 0.637 RESID 184 (D): H 10.904 10.904 8.062 2.842 RESID 185 (M): N 122.140 122.140 119.984 2.156 RESID 185 (M): HA 4.139 4.139 4.076 0.063 RESID 185 (M): C 177.810 177.810 177.911 -0.101 RESID 185 (M): CA 58.480 58.480 57.839 0.641 RESID 185 (M): CB 34.480 34.480 32.081 2.399 RESID 185 (M): H 7.424 7.424 8.048 -0.624 RESID 186 (I): N 119.110 119.110 119.574 -0.464 RESID 186 (I): HA 3.628 3.628 3.550 0.078 RESID 186 (I): C 178.010 178.010 177.589 0.421 RESID 186 (I): CA 64.850 64.850 65.452 -0.602 RESID 186 (I): H 8.262 8.262 8.000 0.262 RESID 187 (Y): N 119.020 119.020 121.080 -2.060 RESID 187 (Y): HA 4.115 4.115 4.107 0.008 RESID 187 (Y): C 178.810 178.810 177.529 1.281 RESID 187 (Y): CA 62.240 62.240 61.740 0.500 RESID 187 (Y): CB 45.770 45.770 38.286 7.484 RESID 187 (Y): H 7.768 7.768 8.149 -0.381 RESID 188 (I): N 118.750 118.750 118.911 -0.161 RESID 188 (I): HA 3.418 3.418 3.183 0.235 RESID 188 (I): C 176.920 176.920 178.032 -1.112 RESID 188 (I): CA 65.710 65.710 65.048 0.662 RESID 188 (I): CB 37.800 37.800 37.371 0.429 RESID 188 (I): H 8.217 8.217 8.315 -0.098 RESID 189 (N): N 118.890 118.890 119.900 -1.010 RESID 189 (N): HA 4.306 4.306 4.338 -0.032 RESID 189 (N): C 178.600 178.600 177.129 1.471 RESID 189 (N): CA 56.900 56.900 56.488 0.412 RESID 189 (N): CB 38.190 38.190 38.120 0.070 RESID 189 (N): H 8.401 8.401 8.228 0.173 RESID 190 (D): N 119.770 119.770 120.319 -0.549 RESID 190 (D): HA 4.326 4.326 4.347 -0.021 RESID 190 (D): C 178.450 178.450 177.926 0.524 RESID 190 (D): CA 57.670 57.670 57.348 0.322 RESID 190 (D): CB 41.120 41.120 40.822 0.298 RESID 190 (D): H 8.351 8.351 8.245 0.106 RESID 191 (A): N 121.840 121.840 122.454 -0.614 RESID 191 (A): HA 3.943 3.943 4.201 -0.258 RESID 191 (A): C 180.120 180.120 179.585 0.535 RESID 191 (A): CA 54.800 54.800 54.656 0.144 RESID 191 (A): CB 18.530 18.530 18.388 0.142 RESID 191 (A): H 7.883 7.883 8.152 -0.269 RESID 192 (M): N 115.660 115.660 117.707 -2.047 RESID 192 (M): HA 4.329 4.329 4.138 0.191 RESID 192 (M): C 178.330 178.330 178.290 0.040 RESID 192 (M): CA 56.470 56.470 57.362 -0.892 RESID 192 (M): H 8.235 8.235 8.261 -0.026 RESID 193 (K): N 120.910 120.910 120.216 0.694 RESID 193 (K): HA 4.034 4.034 3.837 0.197 RESID 193 (K): C 178.200 178.200 179.401 -1.201 RESID 193 (K): CA 59.850 59.850 60.134 -0.284 RESID 193 (K): CB 32.590 32.590 32.004 0.586 RESID 193 (K): H 7.642 7.642 8.254 -0.612 RESID 194 (Q): N 116.010 116.010 118.177 -2.167 RESID 194 (Q): HA 4.190 4.190 3.996 0.194 RESID 194 (Q): C 177.150 177.150 178.506 -1.356 RESID 194 (Q): CA 58.010 58.010 58.861 -0.852 RESID 194 (Q): CB 29.190 29.190 28.601 0.589 RESID 194 (Q): H 7.899 7.899 7.880 0.019 RESID 195 (N): N 117.220 117.220 118.470 -1.250 RESID 195 (N): HA 4.696 4.696 4.543 0.153 RESID 195 (N): C 175.920 175.920 177.549 -1.629 RESID 195 (N): CA 54.970 54.970 55.943 -0.973 RESID 195 (N): H 7.806 7.806 8.025 -0.219 RESID 196 (V): N 119.950 119.950 115.297 4.653 RESID 196 (V): HA 3.704 3.704 3.533 0.171 RESID 196 (V): CA 65.030 65.030 65.587 -0.557 RESID 196 (V): H 7.987 7.987 8.157 -0.170 RESID 197 (D): N 121.220 121.220 120.827 0.393 RESID 197 (D): HA 4.487 4.487 4.248 0.239 RESID 197 (D): C 177.240 177.240 178.147 -0.907 RESID 197 (D): CA 56.210 56.210 58.166 -1.956 RESID 197 (D): CB 40.800 40.800 40.870 -0.070 RESID 197 (D): H 8.306 8.306 7.901 0.405 RESID 198 (K): N 118.860 118.860 120.453 -1.593 RESID 198 (K): HA 4.228 4.228 4.077 0.151 RESID 198 (K): C 177.300 177.300 178.720 -1.420 RESID 198 (K): CA 57.540 57.540 59.824 -2.284 RESID 198 (K): CB 33.060 33.060 32.619 0.441 RESID 198 (K): H 7.739 7.739 7.851 -0.112 RESID 199 (W): N 120.960 120.960 119.278 1.682 RESID 199 (W): HA 4.823 4.823 4.488 0.335 RESID 199 (W): C 177.450 177.450 179.053 -1.603 RESID 199 (W): CA 57.800 57.800 60.433 -2.633 RESID 199 (W): CB 30.060 30.060 29.044 1.016 RESID 199 (W): H 7.947 7.947 8.671 -0.724 RESID 200 (T): N 113.940 113.940 114.444 -0.504 RESID 200 (T): HA 4.449 4.449 4.074 0.375 RESID 200 (T): C 175.700 175.700 176.760 -1.060 RESID 200 (T): CA 62.930 62.930 66.095 -3.165 RESID 200 (T): CB 70.730 70.730 68.309 2.421 RESID 200 (T): H 8.231 8.231 8.751 -0.520 RESID 201 (K): N 123.250 123.250 121.034 2.216 RESID 201 (K): HA 3.885 3.885 4.122 -0.237 RESID 201 (K): C 178.170 178.170 178.880 -0.710 RESID 201 (K): CA 59.040 59.040 58.922 0.118 RESID 201 (K): CB 32.980 32.980 31.639 1.341 RESID 201 (K): H 8.309 8.309 7.969 0.340 RESID 202 (E): N 119.370 119.370 120.357 -0.987 RESID 202 (E): HA 4.078 4.078 3.935 0.143 RESID 202 (E): C 178.770 178.770 178.788 -0.018 RESID 202 (E): CA 59.290 59.290 59.834 -0.544 RESID 202 (E): CB 29.660 29.660 29.534 0.126 RESID 202 (E): H 8.503 8.503 8.582 -0.079 RESID 203 (E): N 121.080 121.080 119.071 2.009 RESID 203 (E): HA 4.075 4.075 4.048 0.027 RESID 203 (E): C 178.320 178.320 179.123 -0.803 RESID 203 (E): CA 59.080 59.080 59.232 -0.152 RESID 203 (E): CB 30.060 30.060 29.369 0.692 RESID 203 (E): H 8.108 8.108 8.325 -0.217 RESID 204 (S): N 115.190 115.190 116.542 -1.352 RESID 204 (S): HA 4.060 4.060 4.173 -0.113 RESID 204 (S): C 176.710 176.710 176.999 -0.289 RESID 204 (S): CA 61.730 61.730 62.289 -0.559 RESID 204 (S): CB 64.490 64.490 63.033 1.457 RESID 204 (S): H 8.190 8.190 7.891 0.299 RESID 205 (E): N 122.020 122.020 121.973 0.047 RESID 205 (E): HA 4.070 4.070 4.090 -0.020 RESID 205 (E): C 178.430 178.430 178.627 -0.197 RESID 205 (E): CA 58.570 58.570 59.185 -0.615 RESID 205 (E): CB 29.660 29.660 29.299 0.361 RESID 205 (E): H 8.032 8.032 8.532 -0.500 RESID 206 (R): N 120.800 120.800 120.585 0.215 RESID 206 (R): HA 4.032 4.032 4.032 -0.000 RESID 206 (R): C 178.490 178.490 178.589 -0.099 RESID 206 (R): CA 59.160 59.160 59.312 -0.152 RESID 206 (R): CB 30.690 30.690 30.237 0.453 RESID 206 (R): H 7.862 7.862 8.188 -0.326 RESID 207 (L): N 119.620 119.620 119.782 -0.162 RESID 207 (L): HA 4.039 4.039 4.125 -0.086 RESID 207 (L): C 179.010 179.010 178.037 0.973 RESID 207 (L): CA 57.500 57.500 57.777 -0.277 RESID 207 (L): CB 41.910 41.910 41.784 0.126 RESID 207 (L): H 8.038 8.038 8.066 -0.028 RESID 208 (A): N 122.280 122.280 121.661 0.619 RESID 208 (A): HA 4.027 4.027 3.986 0.041 RESID 208 (A): C 179.450 179.450 179.529 -0.079 RESID 208 (A): CA 54.800 54.800 55.283 -0.483 RESID 208 (A): CB 18.690 18.690 18.424 0.266 RESID 208 (A): H 7.922 7.922 8.276 -0.354 RESID 209 (M): N 117.230 117.230 116.820 0.410 RESID 209 (M): HA 4.240 4.240 4.249 -0.009 RESID 209 (M): C 178.130 178.130 178.220 -0.090 RESID 209 (M): CA 57.750 57.750 57.937 -0.187 RESID 209 (M): CB 32.590 32.590 32.131 0.459 RESID 209 (M): H 7.856 7.856 8.162 -0.306 RESID 210 (M): N 118.960 118.960 120.765 -1.805 RESID 210 (M): HA 4.193 4.193 4.103 0.090 RESID 210 (M): C 177.680 177.680 177.423 0.257 RESID 210 (M): CA 57.580 57.580 58.986 -1.406 RESID 210 (M): CB 32.820 32.820 32.846 -0.026 RESID 210 (M): H 7.921 7.921 8.379 -0.458 RESID 211 (A): N 122.780 122.780 119.384 3.396 RESID 211 (A): HA 4.197 4.197 4.325 -0.128 RESID 211 (A): C 178.820 178.820 178.953 -0.133 RESID 211 (A): CA 53.860 53.860 54.096 -0.236 RESID 211 (A): CB 19.080 19.080 18.393 0.687 RESID 211 (A): H 7.941 7.941 8.095 -0.154 RESID 212 (E): N 118.610 118.610 117.213 1.397 RESID 212 (E): HA 4.150 4.150 4.195 -0.045 RESID 212 (E): C 177.620 177.620 178.622 -1.002 RESID 212 (E): CA 57.970 57.970 57.984 -0.014 RESID 212 (E): CB 29.980 29.980 29.851 0.129 RESID 212 (E): H 8.036 8.036 7.605 0.431 RESID 213 (Q): N 118.890 118.890 117.338 1.552 RESID 213 (Q): HA 4.246 4.246 4.152 0.094 RESID 213 (Q): C 177.300 177.300 176.988 0.312 RESID 213 (Q): CA 57.030 57.030 57.608 -0.578 RESID 213 (Q): CB 29.350 29.350 29.824 -0.474 RESID 213 (Q): H 8.102 8.102 7.855 0.247 RESID 214 (G): N 108.550 108.550 106.251 2.299 RESID 214 (G): C 174.660 174.660 172.555 2.105 RESID 214 (G): CA 46.030 46.030 45.459 0.571 RESID 214 (G): H 8.149 8.149 8.259 -0.110 RESID 215 (I): N 119.390 119.390 115.143 4.247 RESID 215 (I): HA 4.088 4.088 4.553 -0.465 RESID 215 (I): C 176.790 176.790 174.109 2.681 RESID 215 (I): CA 62.070 62.070 59.468 2.602 RESID 215 (I): CB 38.590 38.590 41.409 -2.819 RESID 215 (I): H 7.821 7.821 7.894 -0.073 RESID 216 (S): N 118.090 118.090 116.810 1.280 RESID 216 (S): HA 4.442 4.442 4.671 -0.229 RESID 216 (S): C 175.400 175.400 174.818 0.582 RESID 216 (S): CA 58.990 58.990 57.288 1.702 RESID 216 (S): CB 64.180 64.180 63.183 0.997 RESID 216 (S): H 8.249 8.249 8.461 -0.212 RESID 217 (G): N 110.740 110.740 112.457 -1.717 RESID 217 (G): C 174.130 174.130 173.260 0.870 RESID 217 (G): CA 45.650 45.650 45.451 0.199 RESID 217 (G): H 8.291 8.291 8.621 -0.330 RESID 218 (A): N 123.590 123.590 124.184 -0.594 RESID 218 (A): HA 4.295 4.295 4.384 -0.089 RESID 218 (A): C 178.000 178.000 175.781 2.219 RESID 218 (A): CA 52.920 52.920 51.995 0.925 RESID 218 (A): CB 19.400 19.400 20.463 -1.063 RESID 218 (A): H 8.077 8.077 8.086 -0.009 RESID 219 (K): N 120.070 120.070 121.877 -1.807 RESID 219 (K): HA 4.355 4.355 4.602 -0.247 RESID 219 (K): C 176.920 176.920 176.558 0.362 RESID 219 (K): CA 56.470 56.470 56.392 0.078 RESID 219 (K): CB 31.010 31.010 33.778 -2.768 RESID 219 (K): H 8.223 8.223 8.483 -0.260 RESID 220 (G): N 109.790 109.790 113.777 -3.987 RESID 220 (G): C 174.360 174.360 174.029 0.331 RESID 220 (G): CA 45.650 45.650 45.259 0.391 RESID 220 (G): H 8.447 8.447 9.016 -0.569 RESID 221 (K): N 120.320 120.320 122.150 -1.830 RESID 221 (K): HA 4.353 4.353 4.483 -0.130 RESID 221 (K): C 176.450 176.450 175.698 0.752 RESID 221 (K): CA 56.470 56.470 54.929 1.541 RESID 221 (K): CB 33.530 33.530 32.656 0.874 RESID 221 (K): H 8.116 8.116 7.562 0.554 RESID 222 (K): N 123.860 123.860 124.409 -0.549 RESID 222 (K): HA 4.346 4.346 3.887 0.459 RESID 222 (K): C 175.320 175.320 175.690 -0.370 RESID 222 (K): CA 56.430 56.430 58.999 -2.569 RESID 222 (K): CB 33.450 33.450 32.724 0.726 RESID 222 (K): H 8.419 8.419 8.030 0.389 N HA C CA CB H RESID 3 (G): 1.023 ----- 1.526 0.405 ----- 0.133 RESID 4 (I): -1.703 -0.229 1.607 0.330 -1.535 -0.182 RESID 5 (E): -4.262 -0.304 0.934 1.585 3.154 0.047 RESID 6 (G): -2.856 ----- -0.679 1.133 ----- -0.328 RESID 7 (C): -1.168 ----- ----- ----- ----- 0.581 RESID 8 (T): -7.808 -0.221 ----- ----- ----- 0.135 RESID 9 (E): -4.461 ----- ----- ----- ----- -0.137 RESID 10 (D): -1.872 -0.045 ----- ----- ----- -0.234 RESID 11 (E): 1.541 0.225 ----- ----- ----- -0.325 RESID 12 (K): 6.472 0.287 1.175 ----- ----- -0.015 RESID 13 (R): 1.323 -0.214 1.301 1.097 0.174 -0.062 RESID 14 (D): -0.846 -0.145 0.639 -0.666 0.079 -0.502 RESID 15 (S): 1.542 -0.144 2.048 1.194 -0.233 0.344 RESID 16 (V): -6.042 -0.020 1.003 0.616 ----- -0.473 RESID 17 (V): -5.116 0.037 1.102 0.180 0.404 0.162 RESID 18 (E): -1.109 -0.296 0.545 1.715 -1.440 0.342 RESID 19 (G): -2.428 ----- 0.910 0.096 ----- -0.358 RESID 20 (A): 0.805 -0.311 2.187 1.237 -0.760 0.229 RESID 21 (T): -3.503 -0.182 1.207 0.625 -1.021 -0.007 RESID 22 (S): -1.739 -0.138 0.723 -0.054 2.899 -0.418 RESID 23 (V): -5.293 0.104 0.241 0.257 1.679 0.203 RESID 24 (E): -2.081 0.148 0.933 0.701 -0.053 -0.149 RESID 25 (A): -3.502 0.086 0.206 0.045 0.200 -0.379 RESID 26 (S): 5.355 0.122 -0.870 -1.116 1.667 0.186 RESID 27 (L): 2.202 0.080 -0.805 2.002 0.121 0.604 RESID 28 (K): -2.485 -0.135 -0.135 2.168 0.708 0.196 RESID 29 (E): -0.619 0.052 1.009 -0.163 ----- -0.941 RESID 30 (Q): 1.434 -0.171 -0.318 1.520 0.878 0.363 RESID 31 (I): -1.820 -0.179 -0.591 0.241 -7.349 0.729 RESID 32 (D): -1.362 -0.315 0.218 0.214 0.396 -0.185 RESID 33 (W): -2.517 -0.249 1.729 1.565 ----- 0.284 RESID 34 (L): 0.382 0.140 1.099 0.690 ----- 0.390 RESID 35 (A): -0.712 0.065 1.074 0.845 0.230 1.017 RESID 36 (E): -1.146 0.185 -0.562 0.394 -0.122 -0.279 RESID 37 (R): -0.315 0.453 -1.307 -0.402 0.166 -0.434 RESID 38 (Y): -4.711 0.267 -2.129 -1.467 0.856 -0.342 RESID 39 (S): -4.098 0.381 0.820 -0.398 2.035 0.134 RESID 40 (A): 2.225 -0.425 -0.098 2.159 -1.440 -0.343 RESID 41 (D): -5.456 -0.279 1.890 -0.649 -1.807 -0.459 RESID 42 (L): 10.940 -0.464 -0.021 0.431 -0.278 0.364 RESID 43 (T): -1.397 -0.274 -0.026 0.501 0.714 0.212 RESID 44 (N): 0.228 0.094 -0.690 -0.706 -0.430 0.162 RESID 45 (K): -0.609 0.027 -0.414 -0.718 0.437 -0.092 RESID 46 (D): 0.881 0.063 0.699 -1.133 -1.304 -0.168 RESID 47 (T): -0.442 -1.933 ----- 1.398 1.467 -0.294 RESID 48 (S): -0.404 -0.189 ----- -2.191 ----- 0.203 RESID 49 (K): -4.890 0.597 1.527 -1.494 0.176 -0.249 RESID 50 (W): -0.082 0.104 -1.825 0.657 -0.268 -0.425 RESID 51 (N): -1.033 0.162 0.298 -0.708 -1.482 -0.040 RESID 52 (T): 0.515 0.089 -0.629 2.252 -0.646 -0.456 RESID 53 (D): 1.645 -0.082 0.683 0.789 0.094 0.091 RESID 54 (E): -2.073 -0.174 0.732 0.137 0.448 -0.751 RESID 55 (K): -0.262 0.077 0.155 -0.936 -0.888 0.629 RESID 56 (V): 0.639 -0.180 0.143 -0.718 -0.414 0.058 RESID 57 (K): 3.362 -0.282 -0.239 0.883 0.684 -0.421 RESID 58 (E): -2.428 -0.092 -1.166 0.402 0.277 -0.325 RESID 59 (L): -2.563 0.173 -0.011 -0.419 1.822 -0.193 RESID 60 (L): -2.699 -0.024 1.668 0.150 2.222 -0.196 RESID 61 (N): 4.329 -0.025 0.537 0.223 0.417 0.613 RESID 62 (E): 4.631 0.276 0.099 0.783 -0.674 0.608 RESID 63 (K): -0.371 0.142 -0.791 0.803 -0.188 0.081 RESID 64 (A): -0.354 -0.542 -0.187 1.833 1.238 0.114 RESID 65 (V): 0.576 -0.431 1.913 2.784 0.256 -0.190 RESID 66 (G): 5.059 ----- ----- 0.657 ----- 0.810 RESID 67 (I): 1.311 0.249 -0.148 -0.835 ----- 0.373 RESID 68 (E): 5.981 -0.257 0.076 1.848 1.458 0.823 RESID 69 (S): -2.657 -0.158 0.661 1.262 0.256 -0.242 RESID 70 (R): -2.132 0.046 -0.220 0.949 ----- -0.539 RESID 71 (L): -1.968 -0.113 1.230 0.748 -0.666 -0.041 RESID 72 (L): -0.988 0.127 0.756 -0.271 0.727 0.532 RESID 73 (A): 1.766 0.177 0.990 0.720 0.189 -0.577 RESID 74 (I): 0.089 -0.350 1.591 -0.913 ----- -0.207 RESID 75 (A): 4.718 -0.230 -0.069 0.664 0.879 0.444 RESID 76 (K): 2.778 -0.478 0.788 1.171 0.967 0.142 RESID 77 (E): -1.387 0.187 -0.004 -0.798 ----- 0.036 RESID 78 (F): -2.957 -0.042 -1.835 ----- ----- -0.061 RESID 79 (H): 2.037 0.005 ----- 1.025 ----- -0.506 RESID 80 (K): 1.447 -0.035 0.148 0.921 -1.372 0.124 RESID 81 (L): 1.696 -0.205 -1.216 1.639 -0.856 0.195 RESID 82 (K): 0.584 ----- -1.721 2.146 2.995 0.033 RESID 83 (S): -1.635 -0.075 -0.663 -0.587 0.729 0.406 RESID 84 (V): 1.428 -0.127 1.968 1.668 ----- 0.589 RESID 85 (L): -0.608 -0.415 1.125 2.807 1.807 0.494 RESID 86 (C): -2.908 0.135 0.197 0.482 0.872 0.621 RESID 87 (T): -2.290 -0.364 0.148 -1.629 0.217 -0.003 RESID 88 (G): -4.084 ----- 0.497 1.342 ----- 0.116 RESID 89 (V): -0.491 -0.002 0.180 -0.011 1.395 0.287 RESID 90 (N): 1.496 -0.121 0.659 0.473 -0.719 0.099 RESID 91 (E): 6.042 -0.379 1.521 3.079 ----- 0.412 RESID 92 (T): -0.712 -0.724 ----- ----- ----- 0.585 RESID 93 (P): ----- -0.083 -0.848 -0.411 0.284 ----- RESID 94 (A): -2.216 -0.432 0.151 1.557 -0.408 -0.122 RESID 95 (H): -5.256 0.062 -2.030 -0.801 2.149 -0.394 RESID 96 (V): -6.428 -0.363 1.095 0.803 0.714 -0.308 RESID 97 (A): 1.142 0.090 0.663 0.339 1.526 0.433 RESID 98 (N): -5.410 0.051 0.180 -1.179 -0.208 -0.670 RESID 99 (R): -2.002 0.295 0.320 -0.907 -3.548 -0.349 RESID 100 (V): -4.005 -0.213 -1.738 0.331 -5.007 0.615 RESID 101 (S): 1.671 -1.367 ----- 0.021 ----- 0.139 RESID 102 (P): ----- ----- -0.196 0.573 0.074 ----- RESID 103 (G): -1.955 ----- 1.457 0.435 ----- -0.145 RESID 104 (D): -1.167 -0.007 -0.006 -0.305 -0.427 0.010 RESID 105 (A): -0.230 -0.216 -0.836 0.429 0.765 0.238 RESID 106 (I): 1.362 0.311 0.509 -0.033 -0.397 -0.092 RESID 107 (S): -3.512 0.202 -0.096 1.252 0.811 0.413 RESID 108 (M): -0.778 -0.185 -3.182 0.991 ----- 0.546 RESID 109 (L): -2.360 0.045 -0.832 0.935 ----- -0.323 RESID 110 (Y): -0.894 0.017 0.102 3.583 1.782 -0.102 RESID 111 (V): 0.426 -0.079 0.324 0.107 1.492 0.010 RESID 112 (L): -1.025 0.258 -0.605 0.154 -0.483 0.357 RESID 113 (S): 0.256 0.085 0.442 0.890 -0.212 -0.181 RESID 114 (I): 1.510 0.070 1.387 0.114 0.409 -0.558 RESID 115 (T): 2.602 -0.417 0.817 0.512 -0.121 0.406 RESID 116 (H): -0.449 -0.638 1.510 3.796 1.098 0.976 RESID 117 (R): 1.556 -0.027 1.549 0.920 0.457 -0.721 RESID 118 (E): -0.791 0.023 1.417 1.174 2.176 0.151 RESID 119 (L): -3.017 -0.023 0.214 -0.626 0.500 1.132 RESID 120 (S): 2.392 -0.118 -0.507 0.696 -0.094 0.216 RESID 121 (S): -0.086 0.080 0.713 0.905 -0.373 -0.279 RESID 122 (L): -0.611 0.031 -0.921 -0.236 ----- -0.713 RESID 123 (K): 0.940 -0.171 -0.369 1.496 0.647 0.146 RESID 124 (N): -1.850 0.063 0.504 -0.267 -0.123 -0.622 RESID 125 (K): 2.601 -0.416 -1.142 -1.052 -1.874 -0.074 RESID 126 (I): -1.867 0.497 0.178 1.234 0.220 0.069 RESID 127 (D): -2.385 0.073 -0.046 0.111 -0.055 -0.893 RESID 128 (E): 0.288 -0.025 1.516 0.754 0.227 -0.507 RESID 129 (W): 6.128 -0.041 1.461 2.000 1.119 1.407 RESID 130 (K): -2.162 -0.118 -0.191 1.657 1.151 0.554 RESID 131 (K): -0.273 -0.048 0.441 0.788 0.260 -0.064 RESID 132 (V): -0.166 -0.227 0.876 2.396 -1.019 -0.229 RESID 133 (K): 3.844 -0.041 0.728 1.050 0.460 0.367 RESID 134 (A): 0.119 -0.441 0.591 0.166 2.015 0.019 RESID 135 (S): -4.395 0.061 -1.099 1.501 0.677 0.340 RESID 136 (E): 0.042 ----- -0.076 -0.122 0.350 -0.126 RESID 137 (D): -0.691 -0.011 0.158 0.400 -0.703 0.516 RESID 138 (G): -0.733 ----- 0.267 0.384 ----- 0.050 RESID 139 (T): 1.410 -0.164 0.395 1.770 -0.104 0.491 RESID 140 (K): 0.179 0.252 1.628 0.054 1.141 0.139 RESID 141 (V): -2.062 -0.184 -0.489 0.823 ----- -0.319 RESID 142 (I): -5.201 -0.209 0.659 1.867 ----- -0.357 RESID 143 (Q): -1.145 -0.124 1.480 1.131 0.554 1.334 RESID 144 (N): -3.848 -0.271 -0.067 0.518 -0.390 0.050 RESID 145 (I): -13.888 0.159 0.281 3.419 -3.232 -0.935 RESID 146 (K): -1.391 -0.351 0.568 1.915 -0.768 0.675 RESID 147 (D): 1.955 -0.312 -0.484 1.533 0.564 -0.230 RESID 148 (D): 5.144 0.211 -0.024 -0.505 0.354 0.210 RESID 149 (R): 0.089 0.131 -0.362 0.304 ----- 1.294 RESID 150 (T): -6.001 0.172 0.532 -3.580 1.879 0.529 RESID 151 (N): 0.466 -0.012 -0.211 1.136 0.713 -0.021 RESID 152 (T): -4.433 -0.125 0.911 -1.648 -0.349 -0.372 RESID 153 (W): 0.113 -0.202 ----- 1.506 ----- 0.524 RESID 154 (F): 0.335 0.266 0.722 2.257 ----- -1.337 RESID 155 (V): 5.439 0.573 2.355 0.606 ----- 0.024 RESID 156 (A): 0.503 0.070 -0.468 -0.233 -0.298 0.569 RESID 157 (H): -0.854 0.324 -2.780 0.011 -2.564 -0.453 RESID 158 (G): -2.047 ----- 0.190 1.151 ----- -0.211 RESID 159 (F): -4.264 0.069 -0.360 0.100 2.351 -0.296 RESID 160 (K): -4.042 0.264 0.476 -0.268 -0.861 0.824 RESID 161 (V): 3.313 -0.387 1.645 2.341 -0.171 0.079 RESID 162 (A): 0.598 -0.115 0.523 1.456 0.551 0.648 RESID 163 (E): -2.822 -0.101 -0.876 -1.489 -1.010 -0.396 RESID 164 (L): 3.129 0.105 1.942 -0.315 -0.124 -0.194 RESID 165 (N): 2.639 -0.345 2.796 0.444 -2.274 0.141 RESID 166 (D): -3.064 0.002 1.181 -0.948 -3.104 -0.201 RESID 167 (V): 1.951 -0.173 1.275 1.021 -2.318 -1.040 RESID 168 (T): -1.146 -0.049 -0.666 0.118 1.409 -0.132 RESID 169 (L): -5.399 -0.186 0.257 0.706 0.395 0.101 RESID 170 (E): -2.427 0.017 0.436 -0.443 0.848 -0.177 RESID 171 (K): 0.022 -0.001 0.383 0.006 ----- 0.290 RESID 172 (L): -2.611 -0.117 -0.106 0.853 0.622 -0.218 RESID 173 (A): -1.508 -0.205 0.146 0.486 0.242 0.116 RESID 174 (T): -2.309 -0.103 0.046 0.210 0.759 0.084 RESID 175 (V): -2.833 0.158 0.650 -0.023 -0.104 -0.289 RESID 176 (V): 0.174 -0.248 1.453 3.036 -0.988 0.059 RESID 177 (N): -1.726 -0.059 0.511 0.152 0.315 0.554 RESID 178 (E): -0.560 -0.150 -0.502 0.532 0.148 0.102 RESID 179 (L): 1.478 0.147 -0.402 1.382 0.800 -0.254 RESID 180 (V): -4.102 -0.522 -0.017 2.711 -0.530 0.116 RESID 181 (S): -1.263 0.087 -0.618 -1.108 0.721 0.098 RESID 182 (H): 1.253 -0.497 2.779 3.154 1.524 -0.212 RESID 183 (K): -1.542 -0.015 1.412 -0.353 -0.326 0.165 RESID 184 (D): 4.088 0.286 0.137 1.309 0.637 2.842 RESID 185 (M): 2.156 0.063 -0.101 0.641 2.399 -0.624 RESID 186 (I): -0.464 0.078 0.421 -0.602 ----- 0.262 RESID 187 (Y): -2.060 0.008 1.281 0.500 7.484 -0.381 RESID 188 (I): -0.161 0.235 -1.112 0.662 0.429 -0.098 RESID 189 (N): -1.010 -0.032 1.471 0.412 0.070 0.173 RESID 190 (D): -0.549 -0.021 0.524 0.322 0.298 0.106 RESID 191 (A): -0.614 -0.258 0.535 0.144 0.142 -0.269 RESID 192 (M): -2.047 0.191 0.040 -0.892 ----- -0.026 RESID 193 (K): 0.694 0.197 -1.201 -0.284 0.586 -0.612 RESID 194 (Q): -2.167 0.194 -1.356 -0.852 0.589 0.019 RESID 195 (N): -1.250 0.153 -1.629 -0.973 ----- -0.219 RESID 196 (V): 4.653 0.171 ----- -0.557 ----- -0.170 RESID 197 (D): 0.393 0.239 -0.907 -1.956 -0.070 0.405 RESID 198 (K): -1.593 0.151 -1.420 -2.284 0.441 -0.112 RESID 199 (W): 1.682 0.335 -1.603 -2.633 1.016 -0.724 RESID 200 (T): -0.504 0.375 -1.060 -3.165 2.421 -0.520 RESID 201 (K): 2.216 -0.237 -0.710 0.118 1.341 0.340 RESID 202 (E): -0.987 0.143 -0.018 -0.544 0.126 -0.079 RESID 203 (E): 2.009 0.027 -0.803 -0.152 0.692 -0.217 RESID 204 (S): -1.352 -0.113 -0.289 -0.559 1.457 0.299 RESID 205 (E): 0.047 -0.020 -0.197 -0.615 0.361 -0.500 RESID 206 (R): 0.215 -0.000 -0.099 -0.152 0.453 -0.326 RESID 207 (L): -0.162 -0.086 0.973 -0.277 0.126 -0.028 RESID 208 (A): 0.619 0.041 -0.079 -0.483 0.266 -0.354 RESID 209 (M): 0.410 -0.009 -0.090 -0.187 0.459 -0.306 RESID 210 (M): -1.805 0.090 0.257 -1.406 -0.026 -0.458 RESID 211 (A): 3.396 -0.128 -0.133 -0.236 0.687 -0.154 RESID 212 (E): 1.397 -0.045 -1.002 -0.014 0.129 0.431 RESID 213 (Q): 1.552 0.094 0.312 -0.578 -0.474 0.247 RESID 214 (G): 2.299 ----- 2.105 0.571 ----- -0.110 RESID 215 (I): 4.247 -0.465 2.681 2.602 -2.819 -0.073 RESID 216 (S): 1.280 -0.229 0.582 1.702 0.997 -0.212 RESID 217 (G): -1.717 ----- 0.870 0.199 ----- -0.330 RESID 218 (A): -0.594 -0.089 2.219 0.925 -1.063 -0.009 RESID 219 (K): -1.807 -0.247 0.362 0.078 -2.768 -0.260 RESID 220 (G): -3.987 ----- 0.331 0.391 ----- -0.569 RESID 221 (K): -1.830 -0.130 0.752 1.541 0.874 0.554 RESID 222 (K): -0.549 0.459 -0.370 -2.569 0.726 0.389 DATA CS_STAT_INFO N RMS: 2.893 ppm Count: 218 Average Difference: 0.518 +/- 2.853 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 227 Average Difference: 0.044 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 1.040 ppm Count: 207 Average Difference: -0.258 +/- 1.010 ppm DATA CS_STAT_INFO CA RMS: 1.253 ppm Count: 213 Average Difference: -0.417 +/- 1.185 ppm DATA CS_STAT_INFO CB RMS: 1.450 ppm Count: 175 Average Difference: -0.188 +/- 1.441 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 218 Average Difference: -0.025 +/- 0.472 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.245 4.245 5.176 -0.931 RESID 2 (S): CA 58.820 58.820 57.996 0.824 RESID 2 (S): CB 64.100 64.100 65.163 -1.063 RESID 3 (G): N 110.620 110.620 110.170 0.450 RESID 3 (G): C 174.320 174.320 173.047 1.273 RESID 3 (G): CA 45.560 45.560 45.105 0.455 RESID 3 (G): H 8.380 8.380 8.292 0.088 RESID 4 (I): N 119.570 119.570 121.357 -1.787 RESID 4 (I): HA 4.129 4.129 4.318 -0.189 RESID 4 (I): C 176.560 176.560 174.665 1.895 RESID 4 (I): CA 61.650 61.650 61.841 -0.191 RESID 4 (I): CB 38.820 38.820 38.724 0.096 RESID 4 (I): H 7.943 7.943 8.156 -0.213 RESID 5 (E): N 124.160 124.160 127.797 -3.637 RESID 5 (E): HA 4.244 4.244 4.664 -0.420 RESID 5 (E): C 177.130 177.130 175.848 1.282 RESID 5 (E): CA 57.330 57.330 56.198 1.132 RESID 5 (E): CB 33.380 33.380 30.005 3.375 RESID 5 (E): H 8.528 8.528 8.607 -0.079 RESID 6 (G): N 109.710 109.710 113.479 -3.769 RESID 6 (G): C 173.890 173.890 173.419 0.471 RESID 6 (G): CA 45.600 45.600 45.179 0.421 RESID 6 (G): H 8.327 8.327 8.708 -0.381 RESID 7 (C): N 120.930 120.930 122.402 -1.472 RESID 7 (C): H 8.611 8.611 8.572 0.039 RESID 8 (T): N 115.240 115.240 116.345 -1.105 RESID 8 (T): HA 4.344 4.344 4.776 -0.432 RESID 8 (T): H 8.341 8.341 8.220 0.121 RESID 9 (E): N 122.780 122.780 120.396 2.384 RESID 9 (E): H 8.446 8.446 8.401 0.045 RESID 10 (D): N 120.950 120.950 120.937 0.013 RESID 10 (D): HA 4.544 4.544 4.860 -0.316 RESID 10 (D): H 8.168 8.168 8.561 -0.393 RESID 11 (E): N 121.130 121.130 122.248 -1.118 RESID 11 (E): HA 4.209 4.209 4.188 0.021 RESID 11 (E): H 8.225 8.225 8.437 -0.212 RESID 12 (K): N 121.960 121.960 118.100 3.860 RESID 12 (K): HA 4.282 4.282 3.974 0.308 RESID 12 (K): C 176.830 176.830 175.571 1.259 RESID 12 (K): H 8.236 8.236 8.372 -0.136 RESID 13 (R): N 122.180 122.180 122.479 -0.299 RESID 13 (R): HA 4.323 4.323 4.580 -0.257 RESID 13 (R): C 176.190 176.190 175.673 0.517 RESID 13 (R): CA 56.560 56.560 55.623 0.937 RESID 13 (R): CB 31.320 31.320 29.852 1.468 RESID 13 (R): H 8.206 8.206 8.349 -0.143 RESID 14 (D): N 121.150 121.150 123.637 -2.487 RESID 14 (D): HA 4.620 4.620 4.591 0.029 RESID 14 (D): C 176.260 176.260 175.644 0.616 RESID 14 (D): CA 54.670 54.670 54.984 -0.314 RESID 14 (D): CB 41.380 41.380 41.044 0.336 RESID 14 (D): H 8.316 8.316 8.616 -0.300 RESID 15 (S): N 115.650 115.650 115.467 0.183 RESID 15 (S): HA 4.432 4.432 4.216 0.216 RESID 15 (S): C 174.600 174.600 174.036 0.564 RESID 15 (S): CA 58.780 58.780 58.502 0.278 RESID 15 (S): CB 64.020 64.020 62.920 1.100 RESID 15 (S): H 8.138 8.138 8.345 -0.207 RESID 16 (V): N 121.790 121.790 122.080 -0.290 RESID 16 (V): HA 4.093 4.093 3.957 0.136 RESID 16 (V): C 176.210 176.210 176.132 0.078 RESID 16 (V): CA 62.720 62.720 62.169 0.551 RESID 16 (V): H 8.058 8.058 8.126 -0.068 RESID 17 (V): N 123.660 123.660 129.963 -6.303 RESID 17 (V): HA 4.065 4.065 4.082 -0.017 RESID 17 (V): C 176.130 176.130 174.940 1.190 RESID 17 (V): CA 62.590 62.590 62.436 0.154 RESID 17 (V): CB 32.900 32.900 31.186 1.714 RESID 17 (V): H 8.090 8.090 8.274 -0.184 RESID 18 (E): N 125.070 125.070 130.108 -5.038 RESID 18 (E): HA 4.245 4.245 4.570 -0.325 RESID 18 (E): C 176.960 176.960 175.585 1.375 RESID 18 (E): CA 56.940 56.940 56.056 0.884 RESID 18 (E): CB 30.450 30.450 29.516 0.934 RESID 18 (E): H 8.397 8.397 8.090 0.307 RESID 19 (G): N 110.370 110.370 112.670 -2.300 RESID 19 (G): C 174.020 174.020 172.868 1.152 RESID 19 (G): CA 45.520 45.520 45.559 -0.039 RESID 19 (G): H 8.353 8.353 8.478 -0.125 RESID 20 (A): N 123.490 123.490 124.124 -0.634 RESID 20 (A): HA 4.294 4.294 4.910 -0.616 RESID 20 (A): C 177.730 177.730 176.598 1.132 RESID 20 (A): CA 52.880 52.880 51.435 1.445 RESID 20 (A): CB 19.710 19.710 20.740 -1.030 RESID 20 (A): H 8.046 8.046 7.809 0.237 RESID 21 (T): N 112.200 112.200 115.155 -2.955 RESID 21 (T): HA 4.266 4.266 4.546 -0.280 RESID 21 (T): C 174.470 174.470 174.606 -0.136 RESID 21 (T): CA 61.900 61.900 60.282 1.619 RESID 21 (T): CB 69.940 69.940 69.921 0.019 RESID 21 (T): H 7.939 7.939 8.126 -0.187 RESID 22 (S): N 117.710 117.710 117.878 -0.168 RESID 22 (S): HA 4.461 4.461 4.431 0.030 RESID 22 (S): C 174.740 174.740 173.963 0.777 RESID 22 (S): CA 58.310 58.310 58.442 -0.132 RESID 22 (S): CB 64.330 64.330 63.142 1.188 RESID 22 (S): H 8.122 8.122 8.506 -0.384 RESID 23 (V): N 120.800 120.800 126.285 -5.485 RESID 23 (V): HA 4.072 4.072 4.078 -0.006 RESID 23 (V): C 175.890 175.890 175.881 0.009 RESID 23 (V): CA 62.890 62.890 62.524 0.366 RESID 23 (V): CB 32.820 32.820 31.960 0.860 RESID 23 (V): H 8.099 8.099 8.202 -0.103 RESID 24 (E): N 123.090 123.090 125.338 -2.248 RESID 24 (E): HA 4.201 4.201 4.036 0.165 RESID 24 (E): C 175.940 175.940 174.501 1.439 RESID 24 (E): CA 56.560 56.560 56.552 0.008 RESID 24 (E): CB 30.530 30.530 29.870 0.660 RESID 24 (E): H 8.294 8.294 8.541 -0.247 RESID 25 (A): N 124.300 124.300 125.956 -1.656 RESID 25 (A): HA 4.303 4.303 4.607 -0.304 RESID 25 (A): C 177.580 177.580 176.559 1.021 RESID 25 (A): CA 52.320 52.320 51.602 0.718 RESID 25 (A): CB 19.870 19.870 20.459 -0.589 RESID 25 (A): H 7.887 7.887 8.196 -0.309 RESID 26 (S): N 118.630 118.630 113.615 5.015 RESID 26 (S): HA 4.403 4.403 4.335 0.068 RESID 26 (S): C 174.930 174.930 175.767 -0.837 RESID 26 (S): CA 57.540 57.540 58.123 -0.583 RESID 26 (S): CB 65.360 65.360 63.863 1.497 RESID 26 (S): H 8.614 8.614 8.289 0.325 RESID 27 (L): N 123.760 123.760 121.267 2.493 RESID 27 (L): HA 4.193 4.193 4.201 -0.008 RESID 27 (L): C 177.730 177.730 178.249 -0.519 RESID 27 (L): CA 58.480 58.480 56.210 2.270 RESID 27 (L): CB 39.990 39.990 39.999 -0.009 RESID 27 (L): H 9.040 9.040 8.797 0.243 RESID 28 (K): N 117.640 117.640 120.226 -2.586 RESID 28 (K): HA 3.290 3.290 3.400 -0.110 RESID 28 (K): C 178.000 178.000 178.529 -0.529 RESID 28 (K): CA 60.920 60.920 59.218 1.702 RESID 28 (K): CB 32.300 32.300 31.780 0.520 RESID 28 (K): H 7.465 7.465 7.296 0.169 RESID 29 (E): N 118.120 118.120 118.430 -0.310 RESID 29 (E): HA 4.013 4.013 4.088 -0.075 RESID 29 (E): C 180.120 180.120 179.350 0.770 RESID 29 (E): CA 59.510 59.510 59.674 -0.164 RESID 29 (E): H 7.496 7.496 8.391 -0.895 RESID 30 (Q): N 120.700 120.700 119.949 0.751 RESID 30 (Q): HA 4.016 4.016 4.149 -0.133 RESID 30 (Q): C 178.150 178.150 178.322 -0.172 RESID 30 (Q): CA 60.060 60.060 58.913 1.147 RESID 30 (Q): CB 29.270 29.270 28.324 0.946 RESID 30 (Q): H 8.619 8.619 7.863 0.756 RESID 31 (I): N 118.240 118.240 119.925 -1.685 RESID 31 (I): HA 3.789 3.789 4.096 -0.307 RESID 31 (I): C 177.900 177.900 178.443 -0.543 RESID 31 (I): CA 65.240 65.240 64.400 0.840 RESID 31 (I): CB 30.610 30.610 37.080 -6.470 RESID 31 (I): H 8.556 8.556 8.346 0.210 RESID 32 (D): N 119.490 119.490 120.724 -1.234 RESID 32 (D): HA 4.289 4.289 4.511 -0.222 RESID 32 (D): C 178.490 178.490 177.909 0.581 RESID 32 (D): CA 58.140 58.140 58.144 -0.004 RESID 32 (D): CB 41.270 41.270 41.045 0.225 RESID 32 (D): H 8.392 8.392 8.289 0.103 RESID 33 (W): N 121.060 121.060 121.818 -0.758 RESID 33 (W): HA 4.116 4.116 4.443 -0.327 RESID 33 (W): C 179.730 179.730 178.336 1.394 RESID 33 (W): CA 63.100 63.100 61.166 1.934 RESID 33 (W): H 8.323 8.323 8.138 0.185 RESID 34 (L): N 120.790 120.790 120.476 0.314 RESID 34 (L): HA 3.808 3.808 4.106 -0.298 RESID 34 (L): C 179.240 179.240 179.043 0.197 RESID 34 (L): CA 58.910 58.910 57.742 1.168 RESID 34 (L): H 9.039 9.039 8.537 0.502 RESID 35 (A): N 119.500 119.500 122.302 -2.802 RESID 35 (A): HA 4.336 4.336 4.329 0.007 RESID 35 (A): C 180.670 180.670 179.955 0.715 RESID 35 (A): CA 55.740 55.740 55.229 0.511 RESID 35 (A): CB 18.760 18.760 18.815 -0.055 RESID 35 (A): H 8.745 8.745 8.381 0.364 RESID 36 (E): N 117.270 117.270 117.327 -0.057 RESID 36 (E): HA 4.302 4.302 4.041 0.261 RESID 36 (E): C 177.540 177.540 177.784 -0.244 RESID 36 (E): CA 58.870 58.870 58.007 0.863 RESID 36 (E): CB 29.660 29.660 29.134 0.526 RESID 36 (E): H 7.833 7.833 8.461 -0.628 RESID 37 (R): N 117.340 117.340 118.693 -1.353 RESID 37 (R): HA 4.355 4.355 3.838 0.517 RESID 37 (R): C 177.190 177.190 178.988 -1.798 RESID 37 (R): CA 57.370 57.370 57.842 -0.472 RESID 37 (R): CB 29.980 29.980 29.814 0.166 RESID 37 (R): H 7.439 7.439 7.638 -0.199 RESID 38 (Y): N 115.590 115.590 119.850 -4.260 RESID 38 (Y): HA 4.557 4.557 4.375 0.182 RESID 38 (Y): C 174.530 174.530 175.990 -1.460 RESID 38 (Y): CA 58.870 58.870 60.163 -1.294 RESID 38 (Y): CB 39.850 39.850 39.234 0.616 RESID 38 (Y): H 7.387 7.387 7.744 -0.357 RESID 39 (S): N 111.080 111.080 115.677 -4.597 RESID 39 (S): HA 4.688 4.688 4.551 0.137 RESID 39 (S): C 173.630 173.630 172.929 0.701 RESID 39 (S): CA 56.980 56.980 57.825 -0.846 RESID 39 (S): CB 64.180 64.180 62.132 2.049 RESID 39 (S): H 7.866 7.866 7.789 0.077 RESID 40 (A): N 124.560 124.560 123.985 0.575 RESID 40 (A): HA 4.068 4.068 4.245 -0.177 RESID 40 (A): C 175.320 175.320 175.471 -0.151 RESID 40 (A): CA 52.830 52.830 51.448 1.382 RESID 40 (A): CB 19.710 19.710 19.937 -0.227 RESID 40 (A): H 6.600 6.600 6.913 -0.313 RESID 41 (D): N 117.360 117.360 123.375 -6.015 RESID 41 (D): HA 4.343 4.343 4.527 -0.184 RESID 41 (D): C 177.450 177.450 176.353 1.097 RESID 41 (D): CA 52.700 52.700 54.007 -1.307 RESID 41 (D): CB 40.330 40.330 40.831 -0.501 RESID 41 (D): H 7.983 7.983 8.493 -0.510 RESID 42 (L): N 126.760 126.760 120.520 6.240 RESID 42 (L): HA 4.357 4.357 4.988 -0.631 RESID 42 (L): C 178.110 178.110 177.778 0.332 RESID 42 (L): CA 54.290 54.290 53.669 0.621 RESID 42 (L): CB 41.120 41.120 41.866 -0.746 RESID 42 (L): H 8.930 8.930 7.743 1.187 RESID 43 (T): N 116.560 116.560 116.586 -0.026 RESID 43 (T): HA 3.787 3.787 4.014 -0.227 RESID 43 (T): C 175.430 175.430 175.415 0.015 RESID 43 (T): CA 66.570 66.570 66.209 0.361 RESID 43 (T): CB 69.230 69.230 68.585 0.645 RESID 43 (T): H 8.338 8.338 7.706 0.632 RESID 44 (N): N 117.490 117.490 117.105 0.385 RESID 44 (N): HA 4.736 4.736 4.619 0.117 RESID 44 (N): C 174.620 174.620 175.082 -0.462 RESID 44 (N): CA 53.480 53.480 54.190 -0.710 RESID 44 (N): CB 38.590 38.590 38.710 -0.120 RESID 44 (N): H 8.511 8.511 8.552 -0.041 RESID 45 (K): N 119.040 119.040 119.669 -0.629 RESID 45 (K): HA 4.433 4.433 4.442 -0.009 RESID 45 (K): C 175.320 175.320 175.471 -0.151 RESID 45 (K): CA 54.720 54.720 55.254 -0.534 RESID 45 (K): CB 33.850 33.850 33.387 0.463 RESID 45 (K): H 7.494 7.494 7.603 -0.109 RESID 46 (D): N 122.020 122.020 124.447 -2.427 RESID 46 (D): HA 4.688 4.688 4.632 0.056 RESID 46 (D): C 177.200 177.200 176.078 1.122 RESID 46 (D): CA 53.050 53.050 53.756 -0.706 RESID 46 (D): CB 40.250 40.250 41.346 -1.096 RESID 46 (D): H 8.480 8.480 8.715 -0.235 RESID 47 (T): N 116.770 116.770 116.619 0.151 RESID 47 (T): HA 2.443 2.443 4.445 -2.002 RESID 47 (T): CA 61.430 61.430 61.656 -0.226 RESID 47 (T): CB 68.990 68.990 68.861 0.130 RESID 47 (T): H 8.032 8.032 7.924 0.108 RESID 48 (S): N 119.890 119.890 121.841 -1.951 RESID 48 (S): HA 4.071 4.071 4.415 -0.344 RESID 48 (S): CA 57.450 57.450 58.103 -0.653 RESID 48 (S): H 8.280 8.280 8.682 -0.402 RESID 49 (K): N 119.290 119.290 122.928 -3.638 RESID 49 (K): HA 4.587 4.587 4.335 0.252 RESID 49 (K): C 177.220 177.220 175.469 1.751 RESID 49 (K): CA 55.400 55.400 55.731 -0.331 RESID 49 (K): CB 31.800 31.800 30.550 1.250 RESID 49 (K): H 7.906 7.906 8.611 -0.705 RESID 50 (W): N 121.730 121.730 125.109 -3.379 RESID 50 (W): HA 4.693 4.693 4.437 0.256 RESID 50 (W): C 175.250 175.250 176.805 -1.555 RESID 50 (W): CA 56.600 56.600 56.502 0.098 RESID 50 (W): CB 28.320 28.320 28.438 -0.118 RESID 50 (W): H 7.753 7.753 8.977 -1.224 RESID 51 (N): N 126.500 126.500 124.734 1.766 RESID 51 (N): HA 5.095 5.095 5.120 -0.025 RESID 51 (N): C 175.900 175.900 175.511 0.389 RESID 51 (N): CA 52.410 52.410 51.388 1.022 RESID 51 (N): CB 36.380 36.380 37.060 -0.680 RESID 51 (N): H 8.963 8.963 8.832 0.131 RESID 52 (T): N 118.050 118.050 116.483 1.567 RESID 52 (T): HA 4.214 4.214 4.140 0.074 RESID 52 (T): C 174.910 174.910 175.648 -0.738 RESID 52 (T): CA 69.130 69.130 67.523 1.607 RESID 52 (T): CB 68.360 68.360 68.851 -0.491 RESID 52 (T): H 7.685 7.685 8.149 -0.464 RESID 53 (D): N 122.020 122.020 119.614 2.406 RESID 53 (D): HA 4.248 4.248 4.415 -0.167 RESID 53 (D): C 178.620 178.620 177.703 0.917 RESID 53 (D): CA 58.480 58.480 57.155 1.325 RESID 53 (D): CB 40.090 40.090 39.968 0.122 RESID 53 (D): H 8.916 8.916 8.856 0.060 RESID 54 (E): N 118.130 118.130 120.584 -2.454 RESID 54 (E): HA 3.909 3.909 4.152 -0.243 RESID 54 (E): C 179.260 179.260 177.721 1.539 RESID 54 (E): CA 59.590 59.590 58.657 0.933 RESID 54 (E): CB 30.060 30.060 29.474 0.586 RESID 54 (E): H 7.753 7.753 8.209 -0.456 RESID 55 (K): N 119.200 119.200 120.031 -0.831 RESID 55 (K): HA 4.256 4.256 4.155 0.101 RESID 55 (K): C 179.390 179.390 179.146 0.244 RESID 55 (K): CA 57.920 57.920 59.519 -1.599 RESID 55 (K): CB 31.400 31.400 32.724 -1.324 RESID 55 (K): H 8.090 8.090 7.888 0.202 RESID 56 (V): N 116.800 116.800 116.178 0.622 RESID 56 (V): HA 3.735 3.735 3.954 -0.219 RESID 56 (V): C 177.770 177.770 177.400 0.370 RESID 56 (V): CA 65.240 65.240 65.888 -0.648 RESID 56 (V): CB 31.160 31.160 31.262 -0.102 RESID 56 (V): H 8.377 8.377 8.519 -0.142 RESID 57 (K): N 125.540 125.540 120.216 5.324 RESID 57 (K): HA 4.054 4.054 4.324 -0.270 RESID 57 (K): C 178.370 178.370 177.689 0.681 RESID 57 (K): CA 59.890 59.890 59.093 0.797 RESID 57 (K): CB 32.660 32.660 31.918 0.742 RESID 57 (K): H 8.070 8.070 7.796 0.274 RESID 58 (E): N 116.720 116.720 118.910 -2.190 RESID 58 (E): HA 4.052 4.052 4.265 -0.213 RESID 58 (E): C 177.170 177.170 178.495 -1.325 RESID 58 (E): CA 59.380 59.380 58.539 0.841 RESID 58 (E): CB 30.060 30.060 29.378 0.682 RESID 58 (E): H 7.511 7.511 7.440 0.071 RESID 59 (L): N 115.750 115.750 119.802 -4.052 RESID 59 (L): HA 4.556 4.556 4.372 0.184 RESID 59 (L): C 177.370 177.370 177.142 0.228 RESID 59 (L): CA 56.430 56.430 57.135 -0.705 RESID 59 (L): CB 44.990 44.990 43.205 1.785 RESID 59 (L): H 7.372 7.372 8.052 -0.680 RESID 60 (L): N 114.170 114.170 115.662 -1.492 RESID 60 (L): HA 4.542 4.542 4.546 -0.004 RESID 60 (L): C 177.110 177.110 175.395 1.715 RESID 60 (L): CA 54.120 54.120 53.977 0.143 RESID 60 (L): CB 45.220 45.220 43.100 2.119 RESID 60 (L): H 7.969 7.969 8.085 -0.116 RESID 61 (N): N 121.520 121.520 116.143 5.377 RESID 61 (N): HA 4.396 4.396 4.638 -0.242 RESID 61 (N): C 176.230 176.230 176.354 -0.124 RESID 61 (N): CA 55.060 55.060 54.237 0.823 RESID 61 (N): CB 38.110 38.110 37.711 0.399 RESID 61 (N): H 8.829 8.829 7.508 1.321 RESID 62 (E): N 123.980 123.980 121.396 2.584 RESID 62 (E): HA 4.252 4.252 4.030 0.222 RESID 62 (E): C 177.770 177.770 178.416 -0.646 RESID 62 (E): CA 59.510 59.510 59.098 0.412 RESID 62 (E): CB 28.400 28.400 29.343 -0.943 RESID 62 (E): H 9.516 9.516 8.914 0.602 RESID 63 (K): N 118.120 118.120 118.915 -0.795 RESID 63 (K): HA 4.421 4.421 4.217 0.204 RESID 63 (K): C 176.470 176.470 177.799 -1.329 RESID 63 (K): CA 57.240 57.240 58.230 -0.990 RESID 63 (K): CB 31.950 31.950 32.207 -0.257 RESID 63 (K): H 7.821 7.821 8.124 -0.303 RESID 64 (A): N 119.880 119.880 119.616 0.264 RESID 64 (A): HA 3.947 3.947 4.506 -0.559 RESID 64 (A): C 176.280 176.280 176.841 -0.561 RESID 64 (A): CA 53.130 53.130 51.189 1.941 RESID 64 (A): CB 20.980 20.980 19.437 1.543 RESID 64 (A): H 7.764 7.764 7.510 0.254 RESID 65 (V): N 116.870 116.870 119.514 -2.644 RESID 65 (V): HA 3.733 3.733 3.820 -0.087 RESID 65 (V): C 178.430 178.430 177.246 1.184 RESID 65 (V): CA 64.980 64.980 63.953 1.027 RESID 65 (V): CB 31.640 31.640 31.346 0.294 RESID 65 (V): H 6.925 6.925 7.154 -0.229 RESID 66 (G): N 119.750 119.750 115.532 4.218 RESID 66 (G): CA 46.420 46.420 45.481 0.939 RESID 66 (G): H 9.513 9.513 8.590 0.923 RESID 67 (I): N 121.870 121.870 121.031 0.839 RESID 67 (I): HA 3.993 3.993 3.734 0.259 RESID 67 (I): C 176.960 176.960 176.147 0.813 RESID 67 (I): CA 61.990 61.990 64.420 -2.430 RESID 67 (I): H 8.067 8.067 8.201 -0.134 RESID 68 (E): N 125.190 125.190 118.962 6.228 RESID 68 (E): HA 3.700 3.700 4.097 -0.397 RESID 68 (E): C 178.240 178.240 178.918 -0.678 RESID 68 (E): CA 61.730 61.730 59.607 2.123 RESID 68 (E): CB 30.060 30.060 28.197 1.863 RESID 68 (E): H 9.761 9.761 8.976 0.785 RESID 69 (S): N 111.880 111.880 116.472 -4.592 RESID 69 (S): HA 4.170 4.170 4.295 -0.125 RESID 69 (S): C 177.070 177.070 176.410 0.660 RESID 69 (S): CA 62.260 62.260 61.578 0.682 RESID 69 (S): CB 63.030 63.030 63.026 0.004 RESID 69 (S): H 8.038 8.038 8.331 -0.293 RESID 70 (R): N 121.310 121.310 122.272 -0.962 RESID 70 (R): HA 4.176 4.176 4.206 -0.030 RESID 70 (R): C 178.090 178.090 178.674 -0.584 RESID 70 (R): CA 59.660 59.660 58.641 1.019 RESID 70 (R): H 7.245 7.245 8.388 -1.143 RESID 71 (L): N 117.950 117.950 120.218 -2.268 RESID 71 (L): HA 3.925 3.925 4.158 -0.233 RESID 71 (L): C 179.860 179.860 178.517 1.343 RESID 71 (L): CA 58.850 58.850 57.928 0.922 RESID 71 (L): CB 40.720 40.720 41.618 -0.898 RESID 71 (L): H 8.484 8.484 8.592 -0.108 RESID 72 (L): N 119.480 119.480 120.505 -1.025 RESID 72 (L): HA 3.997 3.997 3.990 0.007 RESID 72 (L): C 179.330 179.330 178.654 0.676 RESID 72 (L): CA 58.180 58.180 58.091 0.089 RESID 72 (L): CB 41.840 41.840 40.960 0.880 RESID 72 (L): H 8.455 8.455 8.407 0.048 RESID 73 (A): N 123.470 123.470 122.369 1.101 RESID 73 (A): HA 4.161 4.161 4.007 0.154 RESID 73 (A): C 180.980 180.980 179.754 1.226 RESID 73 (A): CA 55.750 55.750 55.272 0.478 RESID 73 (A): CB 18.480 18.480 18.219 0.261 RESID 73 (A): H 7.649 7.649 7.828 -0.179 RESID 74 (I): N 118.760 118.760 115.491 3.269 RESID 74 (I): HA 3.294 3.294 3.713 -0.419 RESID 74 (I): C 179.130 179.130 177.695 1.435 RESID 74 (I): CA 63.890 63.890 64.463 -0.573 RESID 74 (I): H 7.796 7.796 7.677 0.119 RESID 75 (A): N 127.070 127.070 123.242 3.828 RESID 75 (A): HA 3.838 3.838 4.120 -0.282 RESID 75 (A): C 178.840 178.840 179.274 -0.434 RESID 75 (A): CA 56.020 56.020 55.162 0.858 RESID 75 (A): CB 19.090 19.090 18.127 0.963 RESID 75 (A): H 8.895 8.895 8.495 0.400 RESID 76 (K): N 120.200 120.200 118.954 1.246 RESID 76 (K): HA 2.765 2.765 3.397 -0.632 RESID 76 (K): C 179.440 179.440 178.611 0.829 RESID 76 (K): CA 60.250 60.250 58.934 1.316 RESID 76 (K): CB 32.530 32.530 31.670 0.860 RESID 76 (K): H 8.150 8.150 7.983 0.167 RESID 77 (E): N 118.400 118.400 119.331 -0.931 RESID 77 (E): HA 4.310 4.310 4.051 0.259 RESID 77 (E): C 178.960 178.960 179.018 -0.058 RESID 77 (E): CA 58.220 58.220 59.398 -1.178 RESID 77 (E): H 7.547 7.547 7.697 -0.150 RESID 78 (F): N 118.020 118.020 119.930 -1.910 RESID 78 (F): HA 4.171 4.171 4.218 -0.047 RESID 78 (F): C 175.570 175.570 177.480 -1.910 RESID 78 (F): H 8.460 8.460 8.327 0.133 RESID 79 (H): N 122.700 122.700 120.227 2.473 RESID 79 (H): HA 4.131 4.131 4.148 -0.017 RESID 79 (H): CA 61.720 61.720 59.787 1.933 RESID 79 (H): H 8.349 8.349 8.799 -0.450 RESID 80 (K): N 120.920 120.920 119.831 1.089 RESID 80 (K): HA 4.146 4.146 3.837 0.309 RESID 80 (K): C 179.530 179.530 179.059 0.471 RESID 80 (K): CA 60.480 60.480 59.538 0.941 RESID 80 (K): CB 31.070 31.070 32.350 -1.280 RESID 80 (K): H 8.256 8.256 8.101 0.155 RESID 81 (L): N 120.720 120.720 119.598 1.122 RESID 81 (L): HA 3.949 3.949 3.983 -0.034 RESID 81 (L): C 177.830 177.830 178.717 -0.887 RESID 81 (L): CA 58.980 58.980 57.449 1.531 RESID 81 (L): CB 41.280 41.280 40.860 0.420 RESID 81 (L): H 8.337 8.337 7.837 0.500 RESID 82 (K): N 120.620 120.620 120.266 0.354 RESID 82 (K): C 177.190 177.190 178.898 -1.708 RESID 82 (K): CA 60.890 60.890 59.159 1.731 RESID 82 (K): CB 35.030 35.030 31.697 3.333 RESID 82 (K): H 8.349 8.349 8.261 0.087 RESID 83 (S): N 113.010 113.010 113.356 -0.346 RESID 83 (S): HA 3.959 3.959 4.204 -0.245 RESID 83 (S): C 175.150 175.150 175.972 -0.822 RESID 83 (S): CA 60.920 60.920 60.415 0.505 RESID 83 (S): CB 63.390 63.390 62.645 0.745 RESID 83 (S): H 8.335 8.335 7.947 0.388 RESID 84 (V): N 120.960 120.960 119.642 1.318 RESID 84 (V): HA 3.851 3.851 3.923 -0.072 RESID 84 (V): C 178.670 178.670 177.202 1.468 RESID 84 (V): CA 65.280 65.280 64.512 0.768 RESID 84 (V): H 7.762 7.762 7.203 0.559 RESID 85 (L): N 118.800 118.800 118.498 0.302 RESID 85 (L): HA 4.038 4.038 4.325 -0.287 RESID 85 (L): C 177.110 177.110 176.151 0.959 RESID 85 (L): CA 58.480 58.480 56.457 2.023 RESID 85 (L): CB 45.770 45.770 43.451 2.319 RESID 85 (L): H 8.195 8.195 7.973 0.222 RESID 86 (C): N 115.230 115.230 117.671 -2.441 RESID 86 (C): HA 5.066 5.066 5.159 -0.093 RESID 86 (C): C 174.420 174.420 174.560 -0.140 RESID 86 (C): CA 58.950 58.950 57.635 1.315 RESID 86 (C): CB 30.140 30.140 27.690 2.450 RESID 86 (C): H 8.461 8.461 8.325 0.136 RESID 87 (T): N 116.950 116.950 119.008 -2.058 RESID 87 (T): HA 3.916 3.916 4.326 -0.410 RESID 87 (T): C 175.890 175.890 175.709 0.181 RESID 87 (T): CA 62.800 62.800 63.302 -0.502 RESID 87 (T): CB 69.470 69.470 69.398 0.072 RESID 87 (T): H 8.118 8.118 8.671 -0.553 RESID 88 (G): N 111.400 111.400 113.838 -2.438 RESID 88 (G): C 174.280 174.280 173.986 0.294 RESID 88 (G): CA 46.500 46.500 45.222 1.278 RESID 88 (G): H 8.699 8.699 8.617 0.082 RESID 89 (V): N 121.000 121.000 121.394 -0.394 RESID 89 (V): HA 4.108 4.108 4.254 -0.146 RESID 89 (V): C 175.190 175.190 175.428 -0.238 RESID 89 (V): CA 61.690 61.690 61.065 0.625 RESID 89 (V): CB 33.530 33.530 32.871 0.659 RESID 89 (V): H 7.719 7.719 7.406 0.313 RESID 90 (N): N 127.350 127.350 124.499 2.851 RESID 90 (N): HA 4.699 4.699 4.945 -0.246 RESID 90 (N): C 175.920 175.920 175.656 0.264 RESID 90 (N): CA 53.480 53.480 52.413 1.067 RESID 90 (N): CB 39.140 39.140 40.446 -1.306 RESID 90 (N): H 8.694 8.694 8.904 -0.210 RESID 91 (E): N 125.380 125.380 118.539 6.841 RESID 91 (E): HA 4.005 4.005 4.085 -0.080 RESID 91 (E): C 177.050 177.050 175.045 2.005 RESID 91 (E): CA 60.190 60.190 56.755 3.435 RESID 91 (E): H 8.954 8.954 8.630 0.324 RESID 92 (T): N 115.220 115.220 115.304 -0.084 RESID 92 (T): HA 3.997 3.997 4.868 -0.871 RESID 92 (T): H 8.242 8.242 7.637 0.605 RESID 93 (P): HA 4.536 4.536 4.737 -0.201 RESID 93 (P): C 175.490 175.490 175.918 -0.428 RESID 93 (P): CA 62.030 62.030 61.690 0.340 RESID 93 (P): CB 32.660 32.660 32.760 -0.100 RESID 94 (A): N 121.640 121.640 123.090 -1.450 RESID 94 (A): HA 3.806 3.806 4.283 -0.477 RESID 94 (A): C 177.410 177.410 177.136 0.274 RESID 94 (A): CA 54.370 54.370 52.586 1.784 RESID 94 (A): CB 19.000 19.000 19.300 -0.300 RESID 94 (A): H 8.323 8.323 8.462 -0.139 RESID 95 (H): N 113.670 113.670 119.125 -5.455 RESID 95 (H): HA 4.699 4.699 4.509 0.190 RESID 95 (H): C 171.290 171.290 173.368 -2.078 RESID 95 (H): CA 54.460 54.460 55.649 -1.189 RESID 95 (H): CB 31.320 31.320 28.620 2.700 RESID 95 (H): H 7.577 7.577 7.860 -0.283 RESID 96 (V): N 117.190 117.190 123.527 -6.337 RESID 96 (V): HA 4.123 4.123 4.126 -0.003 RESID 96 (V): C 176.040 176.040 174.777 1.263 RESID 96 (V): CA 60.450 60.450 60.364 0.086 RESID 96 (V): CB 34.480 34.480 33.763 0.717 RESID 96 (V): H 7.685 7.685 7.835 -0.150 RESID 97 (A): N 131.340 131.340 129.106 2.234 RESID 97 (A): HA 4.276 4.276 4.330 -0.054 RESID 97 (A): C 176.900 176.900 176.152 0.748 RESID 97 (A): CA 52.920 52.920 52.636 0.284 RESID 97 (A): CB 20.820 20.820 19.756 1.064 RESID 97 (A): H 8.716 8.716 8.164 0.552 RESID 98 (N): N 114.170 114.170 119.716 -5.546 RESID 98 (N): HA 4.807 4.807 4.666 0.141 RESID 98 (N): C 174.340 174.340 174.500 -0.160 RESID 98 (N): CA 52.190 52.190 54.144 -1.954 RESID 98 (N): CB 38.980 38.980 39.071 -0.091 RESID 98 (N): H 7.940 7.940 8.598 -0.658 RESID 99 (R): N 116.590 116.590 117.821 -1.231 RESID 99 (R): HA 4.906 4.906 4.518 0.388 RESID 99 (R): C 174.680 174.680 174.733 -0.053 RESID 99 (R): CA 53.520 53.520 54.386 -0.866 RESID 99 (R): CB 29.430 29.430 33.377 -3.946 RESID 99 (R): H 7.399 7.399 7.826 -0.427 RESID 100 (V): N 120.070 120.070 122.745 -2.675 RESID 100 (V): HA 4.327 4.327 4.345 -0.018 RESID 100 (V): C 173.720 173.720 175.361 -1.641 RESID 100 (V): CA 61.390 61.390 61.670 -0.280 RESID 100 (V): CB 29.110 29.110 32.885 -3.775 RESID 100 (V): H 9.373 9.373 8.581 0.792 RESID 101 (S): N 125.790 125.790 124.566 1.224 RESID 101 (S): HA 2.919 2.919 4.333 -1.414 RESID 101 (S): CA 57.280 57.280 58.018 -0.738 RESID 101 (S): H 8.973 8.973 8.519 0.454 RESID 102 (P): C 178.090 178.090 178.623 -0.533 RESID 102 (P): CA 66.350 66.350 65.975 0.375 RESID 102 (P): CB 31.800 31.800 31.662 0.138 RESID 103 (G): N 102.700 102.700 104.779 -2.079 RESID 103 (G): C 177.150 177.150 176.211 0.939 RESID 103 (G): CA 47.060 47.060 46.801 0.259 RESID 103 (G): H 8.323 8.323 8.489 -0.166 RESID 104 (D): N 122.030 122.030 123.098 -1.068 RESID 104 (D): HA 4.561 4.561 4.512 0.049 RESID 104 (D): C 178.220 178.220 178.445 -0.225 RESID 104 (D): CA 57.240 57.240 56.813 0.427 RESID 104 (D): CB 40.480 40.480 40.262 0.218 RESID 104 (D): H 7.441 7.441 7.444 -0.003 RESID 105 (A): N 123.060 123.060 123.380 -0.320 RESID 105 (A): HA 3.822 3.822 4.182 -0.360 RESID 105 (A): C 178.600 178.600 179.697 -1.097 RESID 105 (A): CA 55.960 55.960 55.407 0.553 RESID 105 (A): CB 19.240 19.240 18.444 0.796 RESID 105 (A): H 8.679 8.679 8.535 0.144 RESID 106 (I): N 115.380 115.380 118.306 -2.926 RESID 106 (I): HA 3.677 3.677 3.934 -0.257 RESID 106 (I): C 177.980 177.980 178.460 -0.480 RESID 106 (I): CA 64.510 64.510 65.497 -0.987 RESID 106 (I): CB 36.770 36.770 37.579 -0.809 RESID 106 (I): H 7.525 7.525 8.024 -0.499 RESID 107 (S): N 114.190 114.190 115.436 -1.246 RESID 107 (S): HA 4.211 4.211 4.177 0.034 RESID 107 (S): C 176.550 176.550 176.833 -0.283 RESID 107 (S): CA 63.310 63.310 61.844 1.466 RESID 107 (S): CB 63.860 63.860 62.928 0.932 RESID 107 (S): H 7.823 7.823 7.729 0.094 RESID 108 (M): N 121.050 121.050 123.402 -2.352 RESID 108 (M): HA 4.034 4.034 4.424 -0.390 RESID 108 (M): C 174.960 174.960 177.959 -2.999 RESID 108 (M): CA 60.880 60.880 59.575 1.305 RESID 108 (M): H 9.214 9.214 8.535 0.679 RESID 109 (L): N 117.910 117.910 120.432 -2.522 RESID 109 (L): HA 3.839 3.839 4.110 -0.271 RESID 109 (L): C 178.280 178.280 179.316 -1.036 RESID 109 (L): CA 58.950 58.950 58.410 0.540 RESID 109 (L): H 7.973 7.973 8.858 -0.885 RESID 110 (Y): N 115.370 115.370 118.551 -3.181 RESID 110 (Y): HA 4.155 4.155 4.139 0.016 RESID 110 (Y): C 178.640 178.640 178.576 0.064 RESID 110 (Y): CA 61.950 61.950 61.718 0.232 RESID 110 (Y): CB 38.900 38.900 37.839 1.061 RESID 110 (Y): H 7.288 7.288 8.073 -0.785 RESID 111 (V): N 120.060 120.060 119.369 0.691 RESID 111 (V): HA 3.593 3.593 3.583 0.010 RESID 111 (V): C 178.350 178.350 177.946 0.404 RESID 111 (V): CA 66.520 66.520 66.816 -0.296 RESID 111 (V): CB 32.270 32.270 31.765 0.505 RESID 111 (V): H 8.456 8.456 8.607 -0.151 RESID 112 (L): N 118.770 118.770 120.665 -1.895 RESID 112 (L): HA 4.059 4.059 3.973 0.086 RESID 112 (L): C 178.730 178.730 178.409 0.321 RESID 112 (L): CA 58.610 58.610 57.988 0.622 RESID 112 (L): CB 40.560 40.560 41.627 -1.067 RESID 112 (L): H 8.758 8.758 8.665 0.094 RESID 113 (S): N 114.190 114.190 115.118 -0.928 RESID 113 (S): HA 4.299 4.299 4.189 0.110 RESID 113 (S): C 176.870 176.870 176.643 0.227 RESID 113 (S): CA 62.330 62.330 62.405 -0.075 RESID 113 (S): CB 63.070 63.070 63.078 -0.008 RESID 113 (S): H 7.437 7.437 7.595 -0.158 RESID 114 (I): N 123.670 123.670 123.362 0.308 RESID 114 (I): HA 3.950 3.950 3.776 0.174 RESID 114 (I): C 178.540 178.540 177.740 0.800 RESID 114 (I): CA 64.430 64.430 65.160 -0.730 RESID 114 (I): CB 38.430 38.430 37.912 0.518 RESID 114 (I): H 7.482 7.482 8.148 -0.666 RESID 115 (T): N 119.290 119.290 116.828 2.462 RESID 115 (T): HA 3.925 3.925 4.365 -0.440 RESID 115 (T): C 177.240 177.240 176.420 0.820 RESID 115 (T): CA 67.550 67.550 67.180 0.370 RESID 115 (T): CB 68.280 68.280 68.516 -0.236 RESID 115 (T): H 9.013 9.013 8.735 0.278 RESID 116 (H): N 119.810 119.810 120.074 -0.264 RESID 116 (H): HA 3.936 3.936 4.507 -0.571 RESID 116 (H): C 178.130 178.130 177.151 0.979 RESID 116 (H): CA 62.540 62.540 59.358 3.182 RESID 116 (H): CB 31.640 31.640 30.295 1.345 RESID 116 (H): H 8.942 8.942 8.010 0.932 RESID 117 (R): N 121.200 121.200 120.605 0.595 RESID 117 (R): HA 4.114 4.114 4.156 -0.042 RESID 117 (R): C 179.800 179.800 178.453 1.347 RESID 117 (R): CA 60.230 60.230 59.441 0.788 RESID 117 (R): CB 30.610 30.610 30.494 0.116 RESID 117 (R): H 7.455 7.455 8.031 -0.576 RESID 118 (E): N 119.840 119.840 119.357 0.483 RESID 118 (E): HA 4.472 4.472 4.349 0.123 RESID 118 (E): C 180.390 180.390 179.114 1.276 RESID 118 (E): CA 59.340 59.340 59.211 0.130 RESID 118 (E): CB 31.400 31.400 29.394 2.006 RESID 118 (E): H 8.416 8.416 8.332 0.084 RESID 119 (L): N 119.370 119.370 119.316 0.054 RESID 119 (L): HA 4.123 4.123 4.266 -0.143 RESID 119 (L): C 178.920 178.920 179.038 -0.118 RESID 119 (L): CA 57.450 57.450 58.200 -0.750 RESID 119 (L): CB 42.380 42.380 41.143 1.237 RESID 119 (L): H 9.099 9.099 8.410 0.689 RESID 120 (S): N 117.210 117.210 116.567 0.643 RESID 120 (S): HA 3.967 3.967 4.066 -0.099 RESID 120 (S): C 176.280 176.280 176.696 -0.416 RESID 120 (S): CA 63.140 63.140 61.991 1.149 RESID 120 (S): CB 62.600 62.600 62.619 -0.019 RESID 120 (S): H 8.267 8.267 8.191 0.076 RESID 121 (S): N 118.370 118.370 119.930 -1.560 RESID 121 (S): HA 4.296 4.296 4.214 0.082 RESID 121 (S): C 177.070 177.070 176.233 0.837 RESID 121 (S): CA 61.990 61.990 61.729 0.261 RESID 121 (S): CB 62.990 62.990 63.097 -0.107 RESID 121 (S): H 7.787 7.787 7.616 0.171 RESID 122 (L): N 123.680 123.680 123.396 0.284 RESID 122 (L): HA 3.182 3.182 2.993 0.189 RESID 122 (L): C 176.810 176.810 177.380 -0.570 RESID 122 (L): CA 57.710 57.710 57.945 -0.235 RESID 122 (L): H 7.920 7.920 8.534 -0.614 RESID 123 (K): N 119.980 119.980 118.857 1.123 RESID 123 (K): HA 3.602 3.602 3.725 -0.123 RESID 123 (K): C 178.330 178.330 178.591 -0.261 RESID 123 (K): CA 60.490 60.490 59.640 0.850 RESID 123 (K): CB 32.270 32.270 31.946 0.324 RESID 123 (K): H 8.237 8.237 8.093 0.144 RESID 124 (N): N 116.180 116.180 117.525 -1.345 RESID 124 (N): HA 4.335 4.335 4.334 0.001 RESID 124 (N): C 177.770 177.770 177.643 0.127 RESID 124 (N): CA 56.260 56.260 56.294 -0.034 RESID 124 (N): CB 38.270 38.270 38.497 -0.227 RESID 124 (N): H 7.324 7.324 8.045 -0.721 RESID 125 (K): N 122.150 122.150 119.329 2.821 RESID 125 (K): HA 3.350 3.350 3.681 -0.331 RESID 125 (K): C 177.200 177.200 177.828 -0.628 RESID 125 (K): CA 56.940 56.940 58.209 -1.269 RESID 125 (K): CB 29.510 29.510 32.090 -2.580 RESID 125 (K): H 7.732 7.732 7.741 -0.009 RESID 126 (I): N 118.400 118.400 121.128 -2.728 RESID 126 (I): HA 3.566 3.566 3.010 0.556 RESID 126 (I): C 177.540 177.540 177.332 0.208 RESID 126 (I): CA 66.310 66.310 65.119 1.191 RESID 126 (I): CB 37.800 37.800 37.783 0.017 RESID 126 (I): H 8.116 8.116 8.074 0.042 RESID 127 (D): N 117.970 117.970 119.213 -1.243 RESID 127 (D): HA 4.296 4.296 4.219 0.077 RESID 127 (D): C 178.620 178.620 178.000 0.620 RESID 127 (D): CA 58.100 58.100 57.661 0.439 RESID 127 (D): CB 40.640 40.640 40.808 -0.168 RESID 127 (D): H 7.191 7.191 8.221 -1.030 RESID 128 (E): N 119.560 119.560 120.447 -0.887 RESID 128 (E): HA 3.935 3.935 3.930 0.005 RESID 128 (E): C 180.480 180.480 178.861 1.619 RESID 128 (E): CA 59.640 59.640 59.231 0.409 RESID 128 (E): CB 29.740 29.740 29.490 0.250 RESID 128 (E): H 7.245 7.245 7.242 0.003 RESID 129 (W): N 123.190 123.190 117.589 5.601 RESID 129 (W): HA 4.580 4.580 4.581 -0.001 RESID 129 (W): C 179.350 179.350 178.022 1.328 RESID 129 (W): CA 58.610 58.610 56.969 1.641 RESID 129 (W): CB 29.980 29.980 28.778 1.202 RESID 129 (W): H 8.934 8.934 7.363 1.571 RESID 130 (K): N 118.150 118.150 121.401 -3.251 RESID 130 (K): HA 4.080 4.080 4.116 -0.036 RESID 130 (K): C 177.430 177.430 177.754 -0.324 RESID 130 (K): CA 59.080 59.080 58.871 0.209 RESID 130 (K): CB 33.380 33.380 32.356 1.024 RESID 130 (K): H 8.694 8.694 7.831 0.863 RESID 131 (K): N 116.980 116.980 115.849 1.131 RESID 131 (K): HA 4.200 4.200 4.258 -0.058 RESID 131 (K): C 177.070 177.070 177.267 -0.197 RESID 131 (K): CA 57.370 57.370 55.871 1.499 RESID 131 (K): CB 33.300 33.300 32.456 0.844 RESID 131 (K): H 7.432 7.432 7.552 -0.120 RESID 132 (V): N 120.920 120.920 121.520 -0.600 RESID 132 (V): HA 3.828 3.828 3.943 -0.115 RESID 132 (V): C 176.230 176.230 174.919 1.311 RESID 132 (V): CA 64.850 64.850 63.328 1.522 RESID 132 (V): CB 31.480 31.480 32.089 -0.609 RESID 132 (V): H 7.242 7.242 7.374 -0.132 RESID 133 (K): N 128.310 128.310 127.420 0.890 RESID 133 (K): HA 4.469 4.469 4.559 -0.090 RESID 133 (K): C 175.720 175.720 175.493 0.227 RESID 133 (K): CA 55.360 55.360 53.891 1.470 RESID 133 (K): CB 34.720 34.720 34.312 0.408 RESID 133 (K): H 8.297 8.297 7.996 0.301 RESID 134 (A): N 123.150 123.150 123.033 0.117 RESID 134 (A): HA 4.317 4.317 4.808 -0.491 RESID 134 (A): C 178.010 178.010 177.082 0.928 RESID 134 (A): CA 52.450 52.450 52.095 0.355 RESID 134 (A): CB 19.480 19.480 18.212 1.268 RESID 134 (A): H 8.215 8.215 8.246 -0.031 RESID 135 (S): N 114.370 114.370 118.500 -4.130 RESID 135 (S): HA 4.698 4.698 4.504 0.194 RESID 135 (S): C 175.360 175.360 175.968 -0.608 RESID 135 (S): CA 57.670 57.670 56.904 0.766 RESID 135 (S): CB 65.200 65.200 65.576 -0.377 RESID 135 (S): H 8.192 8.192 8.049 0.143 RESID 136 (E): N 122.860 122.860 126.126 -3.266 RESID 136 (E): C 176.560 176.560 176.815 -0.255 RESID 136 (E): CA 58.390 58.390 58.708 -0.318 RESID 136 (E): CB 29.580 29.580 29.658 -0.078 RESID 136 (E): H 8.856 8.856 8.986 -0.130 RESID 137 (D): N 118.310 118.310 117.656 0.654 RESID 137 (D): HA 4.525 4.525 4.595 -0.070 RESID 137 (D): C 176.900 176.900 176.226 0.674 RESID 137 (D): CA 54.290 54.290 54.592 -0.302 RESID 137 (D): CB 40.480 40.480 40.905 -0.425 RESID 137 (D): H 8.138 8.138 7.620 0.518 RESID 138 (G): N 108.170 108.170 107.967 0.203 RESID 138 (G): C 174.940 174.940 174.441 0.499 RESID 138 (G): CA 45.560 45.560 45.363 0.197 RESID 138 (G): H 8.027 8.027 7.757 0.270 RESID 139 (T): N 117.720 117.720 117.985 -0.265 RESID 139 (T): HA 4.135 4.135 4.412 -0.277 RESID 139 (T): C 174.380 174.380 174.015 0.365 RESID 139 (T): CA 64.600 64.600 62.304 2.296 RESID 139 (T): CB 69.550 69.550 69.611 -0.061 RESID 139 (T): H 8.009 8.009 7.645 0.364 RESID 140 (K): N 125.620 125.620 126.554 -0.934 RESID 140 (K): HA 4.642 4.642 4.516 0.126 RESID 140 (K): C 177.190 177.190 175.458 1.732 RESID 140 (K): CA 55.230 55.230 54.426 0.804 RESID 140 (K): CB 35.030 35.030 33.743 1.287 RESID 140 (K): H 8.477 8.477 8.581 -0.104 RESID 141 (V): N 116.850 116.850 115.871 0.979 RESID 141 (V): HA 3.924 3.924 4.466 -0.542 RESID 141 (V): C 175.620 175.620 175.826 -0.206 RESID 141 (V): CA 62.590 62.590 60.469 2.121 RESID 141 (V): H 7.985 7.985 8.097 -0.112 RESID 142 (I): N 123.310 123.310 126.124 -2.814 RESID 142 (I): HA 3.865 3.865 4.304 -0.439 RESID 142 (I): C 175.660 175.660 175.823 -0.163 RESID 142 (I): CA 62.330 62.330 59.797 2.534 RESID 142 (I): H 8.395 8.395 8.372 0.023 RESID 143 (Q): N 126.470 126.470 126.342 0.128 RESID 143 (Q): HA 4.395 4.395 4.362 0.033 RESID 143 (Q): C 176.640 176.640 176.087 0.553 RESID 143 (Q): CA 57.280 57.280 57.470 -0.190 RESID 143 (Q): CB 31.010 31.010 30.479 0.531 RESID 143 (Q): H 9.309 9.309 9.281 0.028 RESID 144 (N): N 112.670 112.670 117.222 -4.552 RESID 144 (N): HA 4.832 4.832 5.270 -0.438 RESID 144 (N): C 174.980 174.980 175.191 -0.211 RESID 144 (N): CA 52.450 52.450 51.088 1.362 RESID 144 (N): CB 40.720 40.720 41.717 -0.997 RESID 144 (N): H 7.606 7.606 8.964 -1.358 RESID 145 (I): N 109.260 109.260 121.533 -12.273 RESID 145 (I): HA 3.993 3.993 3.796 0.197 RESID 145 (I): C 175.850 175.850 174.811 1.039 RESID 145 (I): CA 64.080 64.080 62.539 1.541 RESID 145 (I): CB 35.110 35.110 38.143 -3.033 RESID 145 (I): H 7.717 7.717 8.310 -0.593 RESID 146 (K): N 118.050 118.050 118.574 -0.524 RESID 146 (K): HA 3.994 3.994 4.500 -0.506 RESID 146 (K): C 176.360 176.360 175.705 0.655 RESID 146 (K): CA 57.150 57.150 55.170 1.980 RESID 146 (K): CB 31.010 31.010 32.349 -1.339 RESID 146 (K): H 8.012 8.012 7.818 0.194 RESID 147 (D): N 122.790 122.790 120.806 1.984 RESID 147 (D): HA 4.306 4.306 4.798 -0.492 RESID 147 (D): C 176.450 176.450 176.313 0.137 RESID 147 (D): CA 55.230 55.230 53.884 1.346 RESID 147 (D): CB 44.120 44.120 42.978 1.142 RESID 147 (D): H 7.182 7.182 7.416 -0.234 RESID 148 (D): N 128.410 128.410 123.384 5.026 RESID 148 (D): HA 4.451 4.451 4.108 0.343 RESID 148 (D): C 177.980 177.980 177.652 0.328 RESID 148 (D): CA 57.750 57.750 58.116 -0.366 RESID 148 (D): CB 41.120 41.120 41.087 0.033 RESID 148 (D): H 8.927 8.927 8.864 0.063 RESID 149 (R): N 117.420 117.420 116.637 0.783 RESID 149 (R): HA 4.162 4.162 3.848 0.314 RESID 149 (R): C 177.710 177.710 177.672 0.038 RESID 149 (R): CA 58.690 58.690 58.478 0.212 RESID 149 (R): H 9.733 9.733 8.432 1.301 RESID 150 (T): N 107.520 107.520 115.159 -7.639 RESID 150 (T): HA 4.094 4.094 3.964 0.130 RESID 150 (T): C 177.170 177.170 176.689 0.481 RESID 150 (T): CA 62.160 62.160 65.710 -3.550 RESID 150 (T): CB 69.940 69.940 68.212 1.728 RESID 150 (T): H 7.688 7.688 7.229 0.459 RESID 151 (N): N 121.660 121.660 122.015 -0.355 RESID 151 (N): HA 4.522 4.522 4.545 -0.023 RESID 151 (N): C 177.520 177.520 177.854 -0.334 RESID 151 (N): CA 57.620 57.620 56.629 0.991 RESID 151 (N): CB 38.350 38.350 37.899 0.451 RESID 151 (N): H 8.717 8.717 8.786 -0.069 RESID 152 (T): N 112.410 112.410 116.181 -3.771 RESID 152 (T): HA 3.988 3.988 4.101 -0.113 RESID 152 (T): C 177.340 177.340 176.171 1.169 RESID 152 (T): CA 65.410 65.410 66.638 -1.228 RESID 152 (T): CB 68.280 68.280 68.691 -0.411 RESID 152 (T): H 7.823 7.823 8.207 -0.384 RESID 153 (W): N 124.340 124.340 123.931 0.409 RESID 153 (W): HA 4.267 4.267 4.477 -0.210 RESID 153 (W): CA 63.010 63.010 61.095 1.915 RESID 153 (W): H 8.072 8.072 7.743 0.329 RESID 154 (F): N 118.820 118.820 118.848 -0.028 RESID 154 (F): HA 4.238 4.238 3.922 0.316 RESID 154 (F): C 178.960 178.960 178.065 0.895 RESID 154 (F): CA 64.680 64.680 62.742 1.938 RESID 154 (F): H 7.802 7.802 8.708 -0.906 RESID 155 (V): N 124.010 124.010 116.027 7.983 RESID 155 (V): HA 4.605 4.605 4.298 0.307 RESID 155 (V): C 180.440 180.440 178.561 1.879 RESID 155 (V): CA 66.270 66.270 65.362 0.908 RESID 155 (V): H 8.699 8.699 8.773 -0.074 RESID 156 (A): N 121.800 121.800 122.684 -0.884 RESID 156 (A): HA 4.156 4.156 4.049 0.107 RESID 156 (A): C 178.070 178.070 178.482 -0.412 RESID 156 (A): CA 54.200 54.200 54.446 -0.245 RESID 156 (A): CB 18.210 18.210 18.267 -0.057 RESID 156 (A): H 7.984 7.984 7.572 0.412 RESID 157 (H): N 113.440 113.440 113.827 -0.387 RESID 157 (H): HA 4.685 4.685 4.344 0.341 RESID 157 (H): C 173.010 173.010 175.685 -2.675 RESID 157 (H): CA 56.900 56.900 56.928 -0.028 RESID 157 (H): CB 28.210 28.210 30.645 -2.435 RESID 157 (H): H 7.391 7.391 7.825 -0.434 RESID 158 (G): N 104.180 104.180 105.876 -1.696 RESID 158 (G): C 174.420 174.420 174.188 0.232 RESID 158 (G): CA 46.030 46.030 44.793 1.237 RESID 158 (G): H 7.648 7.648 7.785 -0.137 RESID 159 (F): N 118.540 118.540 122.899 -4.359 RESID 159 (F): HA 4.599 4.599 4.566 0.033 RESID 159 (F): C 175.080 175.080 175.252 -0.172 RESID 159 (F): CA 57.750 57.750 57.804 -0.054 RESID 159 (F): CB 40.400 40.400 38.913 1.487 RESID 159 (F): H 8.313 8.313 8.640 -0.327 RESID 160 (K): N 120.730 120.730 125.425 -4.695 RESID 160 (K): HA 4.686 4.686 4.528 0.158 RESID 160 (K): C 178.230 178.230 177.200 1.030 RESID 160 (K): CA 55.060 55.060 55.769 -0.709 RESID 160 (K): CB 33.530 33.530 34.378 -0.848 RESID 160 (K): H 9.017 9.017 8.407 0.610 RESID 161 (V): N 124.990 124.990 126.040 -1.050 RESID 161 (V): HA 3.468 3.468 3.761 -0.293 RESID 161 (V): C 178.090 178.090 176.618 1.472 RESID 161 (V): CA 67.460 67.460 65.232 2.228 RESID 161 (V): CB 31.320 31.320 32.051 -0.731 RESID 161 (V): H 8.701 8.701 8.843 -0.142 RESID 162 (A): N 118.140 118.140 119.054 -0.914 RESID 162 (A): HA 4.194 4.194 4.233 -0.039 RESID 162 (A): C 178.640 178.640 178.062 0.578 RESID 162 (A): CA 54.250 54.250 53.596 0.654 RESID 162 (A): CB 19.160 19.160 18.529 0.631 RESID 162 (A): H 8.482 8.482 8.082 0.400 RESID 163 (E): N 115.120 115.120 117.335 -2.215 RESID 163 (E): HA 4.454 4.454 4.510 -0.056 RESID 163 (E): C 176.110 176.110 176.435 -0.325 RESID 163 (E): CA 55.570 55.570 56.412 -0.842 RESID 163 (E): CB 30.690 30.690 31.544 -0.854 RESID 163 (E): H 7.622 7.622 7.977 -0.355 RESID 164 (L): N 121.040 121.040 118.947 2.093 RESID 164 (L): HA 5.020 5.020 4.779 0.241 RESID 164 (L): C 177.940 177.940 176.443 1.497 RESID 164 (L): CA 54.160 54.160 54.673 -0.513 RESID 164 (L): CB 42.850 42.850 41.829 1.021 RESID 164 (L): H 7.340 7.340 7.920 -0.580 RESID 165 (N): N 120.320 120.320 122.446 -2.126 RESID 165 (N): HA 4.587 4.587 4.720 -0.133 RESID 165 (N): C 176.750 176.750 174.732 2.018 RESID 165 (N): CA 52.190 52.190 52.121 0.069 RESID 165 (N): CB 39.690 39.690 40.108 -0.418 RESID 165 (N): H 8.419 8.419 8.759 -0.340 RESID 166 (D): N 120.010 120.010 124.806 -4.796 RESID 166 (D): HA 4.435 4.435 4.382 0.053 RESID 166 (D): C 175.620 175.620 174.625 0.995 RESID 166 (D): CA 53.350 53.350 54.212 -0.862 RESID 166 (D): CB 38.900 38.900 41.200 -2.300 RESID 166 (D): H 8.299 8.299 8.395 -0.096 RESID 167 (V): N 121.580 121.580 120.031 1.549 RESID 167 (V): HA 4.220 4.220 4.443 -0.223 RESID 167 (V): C 175.530 175.530 174.258 1.272 RESID 167 (V): CA 61.520 61.520 60.161 1.359 RESID 167 (V): CB 33.930 33.930 35.946 -2.016 RESID 167 (V): H 7.361 7.361 8.219 -0.858 RESID 168 (T): N 116.400 116.400 116.176 0.224 RESID 168 (T): HA 4.816 4.816 4.612 0.204 RESID 168 (T): C 175.570 175.570 176.077 -0.507 RESID 168 (T): CA 61.430 61.430 62.551 -1.121 RESID 168 (T): CB 70.970 70.970 69.303 1.667 RESID 168 (T): H 8.142 8.142 8.303 -0.161 RESID 169 (L): N 118.800 118.800 124.214 -5.414 RESID 169 (L): HA 3.944 3.944 4.131 -0.187 RESID 169 (L): C 179.070 179.070 178.544 0.526 RESID 169 (L): CA 58.440 58.440 57.097 1.343 RESID 169 (L): CB 41.120 41.120 41.162 -0.042 RESID 169 (L): H 8.237 8.237 8.994 -0.757 RESID 170 (E): N 116.560 116.560 120.565 -4.005 RESID 170 (E): HA 4.010 4.010 3.874 0.136 RESID 170 (E): C 178.900 178.900 178.035 0.865 RESID 170 (E): CA 59.810 59.810 60.080 -0.270 RESID 170 (E): CB 29.510 29.510 29.217 0.293 RESID 170 (E): H 8.474 8.474 8.473 0.001 RESID 171 (K): N 120.690 120.690 119.103 1.587 RESID 171 (K): HA 4.136 4.136 4.125 0.011 RESID 171 (K): C 178.920 178.920 178.682 0.238 RESID 171 (K): CA 59.080 59.080 59.243 -0.163 RESID 171 (K): H 7.684 7.684 7.699 -0.015 RESID 172 (L): N 118.480 118.480 120.380 -1.900 RESID 172 (L): HA 3.951 3.951 4.117 -0.166 RESID 172 (L): C 177.940 177.940 178.480 -0.540 RESID 172 (L): CA 58.520 58.520 57.861 0.659 RESID 172 (L): CB 41.830 41.830 41.249 0.581 RESID 172 (L): H 8.138 8.138 8.204 -0.067 RESID 173 (A): N 118.900 118.900 119.783 -0.883 RESID 173 (A): HA 3.817 3.817 4.002 -0.185 RESID 173 (A): C 180.050 180.050 179.421 0.629 RESID 173 (A): CA 55.870 55.870 55.048 0.822 RESID 173 (A): CB 18.610 18.610 18.377 0.233 RESID 173 (A): H 8.739 8.739 8.625 0.114 RESID 174 (T): N 113.320 113.320 114.530 -1.210 RESID 174 (T): HA 3.968 3.968 4.182 -0.214 RESID 174 (T): C 176.300 176.300 176.491 -0.191 RESID 174 (T): CA 67.080 67.080 65.632 1.448 RESID 174 (T): CB 69.390 69.390 68.952 0.438 RESID 174 (T): H 7.603 7.603 7.460 0.143 RESID 175 (V): N 119.380 119.380 122.527 -3.147 RESID 175 (V): HA 3.965 3.965 3.918 0.047 RESID 175 (V): C 177.960 177.960 177.607 0.353 RESID 175 (V): CA 66.010 66.010 65.514 0.496 RESID 175 (V): CB 31.560 31.560 31.493 0.067 RESID 175 (V): H 7.558 7.558 7.947 -0.389 RESID 176 (V): N 119.720 119.720 120.563 -0.843 RESID 176 (V): HA 3.529 3.529 3.675 -0.146 RESID 176 (V): C 178.030 178.030 177.567 0.463 RESID 176 (V): CA 67.980 67.980 66.880 1.100 RESID 176 (V): CB 31.010 31.010 31.289 -0.279 RESID 176 (V): H 8.583 8.583 8.345 0.238 RESID 177 (N): N 117.380 117.380 118.734 -1.354 RESID 177 (N): HA 4.364 4.364 4.352 0.012 RESID 177 (N): C 178.070 178.070 176.970 1.100 RESID 177 (N): CA 57.030 57.030 56.935 0.095 RESID 177 (N): CB 38.820 38.820 38.607 0.213 RESID 177 (N): H 8.386 8.386 8.039 0.347 RESID 178 (E): N 118.920 118.920 120.525 -1.605 RESID 178 (E): HA 3.962 3.962 4.106 -0.144 RESID 178 (E): C 177.660 177.660 178.734 -1.074 RESID 178 (E): CA 59.340 59.340 59.282 0.058 RESID 178 (E): CB 29.660 29.660 29.665 -0.005 RESID 178 (E): H 7.940 7.940 7.705 0.235 RESID 179 (L): N 118.680 118.680 118.667 0.013 RESID 179 (L): HA 4.425 4.425 4.075 0.350 RESID 179 (L): C 178.540 178.540 179.692 -1.152 RESID 179 (L): CA 58.390 58.390 57.647 0.743 RESID 179 (L): CB 43.170 43.170 42.040 1.130 RESID 179 (L): H 7.505 7.505 7.944 -0.439 RESID 180 (V): N 114.380 114.380 116.636 -2.256 RESID 180 (V): HA 3.788 3.788 4.179 -0.391 RESID 180 (V): C 176.770 176.770 176.713 0.057 RESID 180 (V): CA 66.350 66.350 63.455 2.895 RESID 180 (V): CB 31.950 31.950 32.477 -0.527 RESID 180 (V): H 8.500 8.500 8.230 0.270 RESID 181 (S): N 111.600 111.600 112.883 -1.283 RESID 181 (S): HA 4.649 4.649 4.554 0.095 RESID 181 (S): C 172.870 172.870 173.520 -0.650 RESID 181 (S): CA 57.410 57.410 58.625 -1.215 RESID 181 (S): CB 63.940 63.940 63.438 0.502 RESID 181 (S): H 7.719 7.719 7.582 0.137 RESID 182 (H): N 124.590 124.590 123.258 1.332 RESID 182 (H): HA 4.144 4.144 4.609 -0.465 RESID 182 (H): C 177.890 177.890 175.447 2.443 RESID 182 (H): CA 59.040 59.040 56.384 2.656 RESID 182 (H): CB 31.950 31.950 30.565 1.385 RESID 182 (H): H 7.181 7.181 7.384 -0.203 RESID 183 (K): N 127.600 127.600 127.397 0.203 RESID 183 (K): HA 4.001 4.001 3.889 0.112 RESID 183 (K): C 179.450 179.450 178.168 1.282 RESID 183 (K): CA 60.230 60.230 60.756 -0.526 RESID 183 (K): CB 32.190 32.190 32.215 -0.025 RESID 183 (K): H 8.602 8.602 8.467 0.135 RESID 184 (D): N 123.690 123.690 118.943 4.747 RESID 184 (D): HA 4.868 4.868 4.559 0.309 RESID 184 (D): C 178.600 178.600 178.399 0.201 RESID 184 (D): CA 58.570 58.570 56.838 1.732 RESID 184 (D): CB 41.510 41.510 40.701 0.809 RESID 184 (D): H 10.904 10.904 7.756 3.148 RESID 185 (M): N 122.140 122.140 120.247 1.893 RESID 185 (M): HA 4.139 4.139 4.342 -0.203 RESID 185 (M): C 177.810 177.810 178.016 -0.206 RESID 185 (M): CA 58.480 58.480 57.869 0.611 RESID 185 (M): CB 34.480 34.480 32.657 1.823 RESID 185 (M): H 7.424 7.424 8.639 -1.215 RESID 186 (I): N 119.110 119.110 117.141 1.969 RESID 186 (I): HA 3.628 3.628 3.685 -0.057 RESID 186 (I): C 178.010 178.010 177.484 0.526 RESID 186 (I): CA 64.850 64.850 64.430 0.420 RESID 186 (I): H 8.262 8.262 8.280 -0.018 RESID 187 (Y): N 119.020 119.020 122.566 -3.546 RESID 187 (Y): HA 4.115 4.115 4.221 -0.106 RESID 187 (Y): C 178.810 178.810 176.856 1.954 RESID 187 (Y): CA 62.240 62.240 61.721 0.519 RESID 187 (Y): CB 45.770 45.770 39.140 6.630 RESID 187 (Y): H 7.768 7.768 7.771 -0.003 RESID 188 (I): N 118.750 118.750 119.542 -0.792 RESID 188 (I): HA 3.418 3.418 3.161 0.257 RESID 188 (I): C 176.920 176.920 177.864 -0.944 RESID 188 (I): CA 65.710 65.710 65.357 0.353 RESID 188 (I): CB 37.800 37.800 37.617 0.183 RESID 188 (I): H 8.217 8.217 8.148 0.069 RESID 189 (N): N 118.890 118.890 118.148 0.742 RESID 189 (N): HA 4.306 4.306 4.212 0.094 RESID 189 (N): C 178.600 178.600 176.720 1.880 RESID 189 (N): CA 56.900 56.900 56.847 0.053 RESID 189 (N): CB 38.190 38.190 38.363 -0.173 RESID 189 (N): H 8.401 8.401 8.441 -0.040 RESID 190 (D): N 119.770 119.770 120.501 -0.731 RESID 190 (D): HA 4.326 4.326 4.349 -0.023 RESID 190 (D): C 178.450 178.450 177.796 0.654 RESID 190 (D): CA 57.670 57.670 57.215 0.455 RESID 190 (D): CB 41.120 41.120 40.841 0.279 RESID 190 (D): H 8.351 8.351 7.627 0.724 RESID 191 (A): N 121.840 121.840 122.313 -0.473 RESID 191 (A): HA 3.943 3.943 3.992 -0.049 RESID 191 (A): C 180.120 180.120 179.028 1.092 RESID 191 (A): CA 54.800 54.800 54.633 0.167 RESID 191 (A): CB 18.530 18.530 18.492 0.038 RESID 191 (A): H 7.883 7.883 7.926 -0.043 RESID 192 (M): N 115.660 115.660 118.333 -2.673 RESID 192 (M): HA 4.329 4.329 3.955 0.374 RESID 192 (M): C 178.330 178.330 177.691 0.639 RESID 192 (M): CA 56.470 56.470 58.552 -2.082 RESID 192 (M): H 8.235 8.235 8.071 0.164 RESID 193 (K): N 120.910 120.910 120.021 0.889 RESID 193 (K): HA 4.034 4.034 3.731 0.303 RESID 193 (K): C 178.200 178.200 178.555 -0.355 RESID 193 (K): CA 59.850 59.850 59.877 -0.027 RESID 193 (K): CB 32.590 32.590 32.112 0.478 RESID 193 (K): H 7.642 7.642 8.306 -0.664 RESID 194 (Q): N 116.010 116.010 117.982 -1.972 RESID 194 (Q): HA 4.190 4.190 3.923 0.267 RESID 194 (Q): C 177.150 177.150 178.190 -1.040 RESID 194 (Q): CA 58.010 58.010 58.955 -0.945 RESID 194 (Q): CB 29.190 29.190 28.460 0.730 RESID 194 (Q): H 7.899 7.899 7.808 0.091 RESID 195 (N): N 117.220 117.220 118.374 -1.154 RESID 195 (N): HA 4.696 4.696 4.145 0.551 RESID 195 (N): C 175.920 175.920 177.283 -1.363 RESID 195 (N): CA 54.970 54.970 56.407 -1.437 RESID 195 (N): H 7.806 7.806 7.675 0.131 RESID 196 (V): N 119.950 119.950 115.179 4.771 RESID 196 (V): HA 3.704 3.704 3.633 0.071 RESID 196 (V): CA 65.030 65.030 65.492 -0.462 RESID 196 (V): H 7.987 7.987 8.022 -0.035 RESID 197 (D): N 121.220 121.220 120.648 0.572 RESID 197 (D): HA 4.487 4.487 4.285 0.202 RESID 197 (D): C 177.240 177.240 178.080 -0.840 RESID 197 (D): CA 56.210 56.210 58.039 -1.829 RESID 197 (D): CB 40.800 40.800 40.843 -0.043 RESID 197 (D): H 8.306 8.306 7.971 0.335 RESID 198 (K): N 118.860 118.860 120.930 -2.070 RESID 198 (K): HA 4.228 4.228 4.147 0.081 RESID 198 (K): C 177.300 177.300 179.245 -1.945 RESID 198 (K): CA 57.540 57.540 59.090 -1.550 RESID 198 (K): CB 33.060 33.060 32.282 0.778 RESID 198 (K): H 7.739 7.739 7.783 -0.044 RESID 199 (W): N 120.960 120.960 118.780 2.180 RESID 199 (W): HA 4.823 4.823 4.717 0.106 RESID 199 (W): C 177.450 177.450 179.059 -1.609 RESID 199 (W): CA 57.800 57.800 59.121 -1.321 RESID 199 (W): CB 30.060 30.060 28.661 1.399 RESID 199 (W): H 7.947 7.947 8.659 -0.712 RESID 200 (T): N 113.940 113.940 115.892 -1.952 RESID 200 (T): HA 4.449 4.449 4.237 0.212 RESID 200 (T): C 175.700 175.700 176.569 -0.869 RESID 200 (T): CA 62.930 62.930 66.198 -3.268 RESID 200 (T): CB 70.730 70.730 68.821 1.909 RESID 200 (T): H 8.231 8.231 8.623 -0.392 RESID 201 (K): N 123.250 123.250 121.633 1.617 RESID 201 (K): HA 3.885 3.885 4.117 -0.232 RESID 201 (K): C 178.170 178.170 178.542 -0.372 RESID 201 (K): CA 59.040 59.040 59.557 -0.517 RESID 201 (K): CB 32.980 32.980 32.267 0.713 RESID 201 (K): H 8.309 8.309 7.813 0.496 RESID 202 (E): N 119.370 119.370 119.910 -0.540 RESID 202 (E): HA 4.078 4.078 4.042 0.036 RESID 202 (E): C 178.770 178.770 178.497 0.273 RESID 202 (E): CA 59.290 59.290 59.793 -0.503 RESID 202 (E): CB 29.660 29.660 29.622 0.038 RESID 202 (E): H 8.503 8.503 8.531 -0.028 RESID 203 (E): N 121.080 121.080 119.557 1.523 RESID 203 (E): HA 4.075 4.075 4.020 0.055 RESID 203 (E): C 178.320 178.320 179.067 -0.747 RESID 203 (E): CA 59.080 59.080 59.627 -0.547 RESID 203 (E): CB 30.060 30.060 29.574 0.486 RESID 203 (E): H 8.108 8.108 8.507 -0.399 RESID 204 (S): N 115.190 115.190 115.781 -0.591 RESID 204 (S): HA 4.060 4.060 4.144 -0.084 RESID 204 (S): C 176.710 176.710 176.611 0.099 RESID 204 (S): CA 61.730 61.730 62.405 -0.675 RESID 204 (S): CB 64.490 64.490 62.944 1.546 RESID 204 (S): H 8.190 8.190 8.247 -0.057 RESID 205 (E): N 122.020 122.020 122.331 -0.311 RESID 205 (E): HA 4.070 4.070 4.031 0.039 RESID 205 (E): C 178.430 178.430 178.809 -0.379 RESID 205 (E): CA 58.570 58.570 59.395 -0.825 RESID 205 (E): CB 29.660 29.660 29.624 0.036 RESID 205 (E): H 8.032 8.032 8.250 -0.218 RESID 206 (R): N 120.800 120.800 119.766 1.034 RESID 206 (R): HA 4.032 4.032 4.061 -0.029 RESID 206 (R): C 178.490 178.490 179.033 -0.543 RESID 206 (R): CA 59.160 59.160 59.194 -0.034 RESID 206 (R): CB 30.690 30.690 30.175 0.514 RESID 206 (R): H 7.862 7.862 8.290 -0.428 RESID 207 (L): N 119.620 119.620 120.959 -1.339 RESID 207 (L): HA 4.039 4.039 4.146 -0.107 RESID 207 (L): C 179.010 179.010 178.071 0.939 RESID 207 (L): CA 57.500 57.500 57.550 -0.050 RESID 207 (L): CB 41.910 41.910 41.301 0.609 RESID 207 (L): H 8.038 8.038 8.413 -0.375 RESID 208 (A): N 122.280 122.280 121.822 0.458 RESID 208 (A): HA 4.027 4.027 3.960 0.067 RESID 208 (A): C 179.450 179.450 179.713 -0.263 RESID 208 (A): CA 54.800 54.800 55.230 -0.430 RESID 208 (A): CB 18.690 18.690 18.499 0.191 RESID 208 (A): H 7.922 7.922 8.193 -0.271 RESID 209 (M): N 117.230 117.230 115.698 1.532 RESID 209 (M): HA 4.240 4.240 4.192 0.048 RESID 209 (M): C 178.130 178.130 178.289 -0.159 RESID 209 (M): CA 57.750 57.750 58.652 -0.902 RESID 209 (M): CB 32.590 32.590 32.635 -0.045 RESID 209 (M): H 7.856 7.856 8.240 -0.384 RESID 210 (M): N 118.960 118.960 121.020 -2.060 RESID 210 (M): HA 4.193 4.193 4.293 -0.100 RESID 210 (M): C 177.680 177.680 177.790 -0.110 RESID 210 (M): CA 57.580 57.580 58.550 -0.970 RESID 210 (M): CB 32.820 32.820 32.837 -0.017 RESID 210 (M): H 7.921 7.921 8.019 -0.098 RESID 211 (A): N 122.780 122.780 121.393 1.387 RESID 211 (A): HA 4.197 4.197 4.159 0.038 RESID 211 (A): C 178.820 178.820 178.788 0.032 RESID 211 (A): CA 53.860 53.860 54.426 -0.566 RESID 211 (A): CB 19.080 19.080 18.412 0.668 RESID 211 (A): H 7.941 7.941 8.178 -0.237 RESID 212 (E): N 118.610 118.610 117.503 1.107 RESID 212 (E): HA 4.150 4.150 4.111 0.039 RESID 212 (E): C 177.620 177.620 178.358 -0.738 RESID 212 (E): CA 57.970 57.970 58.151 -0.181 RESID 212 (E): CB 29.980 29.980 29.799 0.181 RESID 212 (E): H 8.036 8.036 7.634 0.402 RESID 213 (Q): N 118.890 118.890 118.219 0.671 RESID 213 (Q): HA 4.246 4.246 4.106 0.140 RESID 213 (Q): C 177.300 177.300 176.631 0.669 RESID 213 (Q): CA 57.030 57.030 57.482 -0.452 RESID 213 (Q): CB 29.350 29.350 29.824 -0.474 RESID 213 (Q): H 8.102 8.102 7.929 0.173 RESID 214 (G): N 108.550 108.550 106.031 2.519 RESID 214 (G): C 174.660 174.660 172.602 2.058 RESID 214 (G): CA 46.030 46.030 45.441 0.589 RESID 214 (G): H 8.149 8.149 8.131 0.018 RESID 215 (I): N 119.390 119.390 121.287 -1.897 RESID 215 (I): HA 4.088 4.088 4.509 -0.421 RESID 215 (I): C 176.790 176.790 175.514 1.276 RESID 215 (I): CA 62.070 62.070 60.155 1.915 RESID 215 (I): CB 38.590 38.590 38.730 -0.140 RESID 215 (I): H 7.821 7.821 8.281 -0.460 RESID 216 (S): N 118.090 118.090 120.675 -2.585 RESID 216 (S): HA 4.442 4.442 4.660 -0.218 RESID 216 (S): C 175.400 175.400 174.307 1.093 RESID 216 (S): CA 58.990 58.990 57.038 1.952 RESID 216 (S): CB 64.180 64.180 65.102 -0.922 RESID 216 (S): H 8.249 8.249 8.420 -0.171 RESID 217 (G): N 110.740 110.740 108.228 2.512 RESID 217 (G): C 174.130 174.130 173.709 0.421 RESID 217 (G): CA 45.650 45.650 45.035 0.615 RESID 217 (G): H 8.291 8.291 8.066 0.225 RESID 218 (A): N 123.590 123.590 123.881 -0.291 RESID 218 (A): HA 4.295 4.295 4.190 0.105 RESID 218 (A): C 178.000 178.000 177.560 0.440 RESID 218 (A): CA 52.920 52.920 52.966 -0.046 RESID 218 (A): CB 19.400 19.400 19.098 0.302 RESID 218 (A): H 8.077 8.077 8.069 0.008 RESID 219 (K): N 120.070 120.070 117.362 2.708 RESID 219 (K): HA 4.355 4.355 4.301 0.054 RESID 219 (K): C 176.920 176.920 175.247 1.673 RESID 219 (K): CA 56.470 56.470 56.543 -0.073 RESID 219 (K): CB 31.010 31.010 33.214 -2.204 RESID 219 (K): H 8.223 8.223 7.709 0.514 RESID 220 (G): N 109.790 109.790 113.290 -3.500 RESID 220 (G): C 174.360 174.360 174.049 0.311 RESID 220 (G): CA 45.650 45.650 44.937 0.713 RESID 220 (G): H 8.447 8.447 8.668 -0.221 RESID 221 (K): N 120.320 120.320 123.150 -2.830 RESID 221 (K): HA 4.353 4.353 4.158 0.195 RESID 221 (K): C 176.450 176.450 176.772 -0.322 RESID 221 (K): CA 56.470 56.470 57.498 -1.028 RESID 221 (K): CB 33.530 33.530 32.931 0.599 RESID 221 (K): H 8.116 8.116 7.914 0.202 RESID 222 (K): N 123.860 123.860 120.544 3.316 RESID 222 (K): HA 4.346 4.346 4.477 -0.131 RESID 222 (K): C 175.320 175.320 175.682 -0.362 RESID 222 (K): CA 56.430 56.430 56.075 0.355 RESID 222 (K): CB 33.450 33.450 32.067 1.383 RESID 222 (K): H 8.419 8.419 8.099 0.320 N HA C CA CB H RESID 3 (G): 0.450 ----- 1.273 0.455 ----- 0.088 RESID 4 (I): -1.787 -0.189 1.895 -0.191 0.096 -0.213 RESID 5 (E): -3.637 -0.420 1.282 1.132 3.375 -0.079 RESID 6 (G): -3.769 ----- 0.471 0.421 ----- -0.381 RESID 7 (C): -1.472 ----- ----- ----- ----- 0.039 RESID 8 (T): -1.105 -0.432 ----- ----- ----- 0.121 RESID 9 (E): 2.384 ----- ----- ----- ----- 0.045 RESID 10 (D): 0.013 -0.316 ----- ----- ----- -0.393 RESID 11 (E): -1.118 0.021 ----- ----- ----- -0.212 RESID 12 (K): 3.860 0.308 1.259 ----- ----- -0.136 RESID 13 (R): -0.299 -0.257 0.517 0.937 1.468 -0.143 RESID 14 (D): -2.487 0.029 0.616 -0.314 0.336 -0.300 RESID 15 (S): 0.183 0.216 0.564 0.278 1.100 -0.207 RESID 16 (V): -0.290 0.136 0.078 0.551 ----- -0.068 RESID 17 (V): -6.303 -0.017 1.190 0.154 1.714 -0.184 RESID 18 (E): -5.038 -0.325 1.375 0.884 0.934 0.307 RESID 19 (G): -2.300 ----- 1.152 -0.039 ----- -0.125 RESID 20 (A): -0.634 -0.616 1.132 1.445 -1.030 0.237 RESID 21 (T): -2.955 -0.280 -0.136 1.619 0.019 -0.187 RESID 22 (S): -0.168 0.030 0.777 -0.132 1.188 -0.384 RESID 23 (V): -5.485 -0.006 0.009 0.366 0.860 -0.103 RESID 24 (E): -2.248 0.165 1.439 0.008 0.660 -0.247 RESID 25 (A): -1.656 -0.304 1.021 0.718 -0.589 -0.309 RESID 26 (S): 5.015 0.068 -0.837 -0.583 1.497 0.325 RESID 27 (L): 2.493 -0.008 -0.519 2.270 -0.009 0.243 RESID 28 (K): -2.586 -0.110 -0.529 1.702 0.520 0.169 RESID 29 (E): -0.310 -0.075 0.770 -0.164 ----- -0.895 RESID 30 (Q): 0.751 -0.133 -0.172 1.147 0.946 0.756 RESID 31 (I): -1.685 -0.307 -0.543 0.840 -6.470 0.210 RESID 32 (D): -1.234 -0.222 0.581 -0.004 0.225 0.103 RESID 33 (W): -0.758 -0.327 1.394 1.934 ----- 0.185 RESID 34 (L): 0.314 -0.298 0.197 1.168 ----- 0.502 RESID 35 (A): -2.802 0.007 0.715 0.511 -0.055 0.364 RESID 36 (E): -0.057 0.261 -0.244 0.863 0.526 -0.628 RESID 37 (R): -1.353 0.517 -1.798 -0.472 0.166 -0.199 RESID 38 (Y): -4.260 0.182 -1.460 -1.294 0.616 -0.357 RESID 39 (S): -4.597 0.137 0.701 -0.846 2.049 0.077 RESID 40 (A): 0.575 -0.177 -0.151 1.382 -0.227 -0.313 RESID 41 (D): -6.015 -0.184 1.097 -1.307 -0.501 -0.510 RESID 42 (L): 6.240 -0.631 0.332 0.621 -0.746 1.187 RESID 43 (T): -0.026 -0.227 0.015 0.361 0.645 0.632 RESID 44 (N): 0.385 0.117 -0.462 -0.710 -0.120 -0.041 RESID 45 (K): -0.629 -0.009 -0.151 -0.534 0.463 -0.109 RESID 46 (D): -2.427 0.056 1.122 -0.706 -1.096 -0.235 RESID 47 (T): 0.151 -2.002 ----- -0.226 0.130 0.108 RESID 48 (S): -1.951 -0.344 ----- -0.653 ----- -0.402 RESID 49 (K): -3.638 0.252 1.751 -0.331 1.250 -0.705 RESID 50 (W): -3.379 0.256 -1.555 0.098 -0.118 -1.224 RESID 51 (N): 1.766 -0.025 0.389 1.022 -0.680 0.131 RESID 52 (T): 1.567 0.074 -0.738 1.607 -0.491 -0.464 RESID 53 (D): 2.406 -0.167 0.917 1.325 0.122 0.060 RESID 54 (E): -2.454 -0.243 1.539 0.933 0.586 -0.456 RESID 55 (K): -0.831 0.101 0.244 -1.599 -1.324 0.202 RESID 56 (V): 0.622 -0.219 0.370 -0.648 -0.102 -0.142 RESID 57 (K): 5.324 -0.270 0.681 0.797 0.742 0.274 RESID 58 (E): -2.190 -0.213 -1.325 0.841 0.682 0.071 RESID 59 (L): -4.052 0.184 0.228 -0.705 1.785 -0.680 RESID 60 (L): -1.492 -0.004 1.715 0.143 2.119 -0.116 RESID 61 (N): 5.377 -0.242 -0.124 0.823 0.399 1.321 RESID 62 (E): 2.584 0.222 -0.646 0.412 -0.943 0.602 RESID 63 (K): -0.795 0.204 -1.329 -0.990 -0.257 -0.303 RESID 64 (A): 0.264 -0.559 -0.561 1.941 1.543 0.254 RESID 65 (V): -2.644 -0.087 1.184 1.027 0.294 -0.229 RESID 66 (G): 4.218 ----- ----- 0.939 ----- 0.923 RESID 67 (I): 0.839 0.259 0.813 -2.430 ----- -0.134 RESID 68 (E): 6.228 -0.397 -0.678 2.123 1.863 0.785 RESID 69 (S): -4.592 -0.125 0.660 0.682 0.004 -0.293 RESID 70 (R): -0.962 -0.030 -0.584 1.019 ----- -1.143 RESID 71 (L): -2.268 -0.233 1.343 0.922 -0.898 -0.108 RESID 72 (L): -1.025 0.007 0.676 0.089 0.880 0.048 RESID 73 (A): 1.101 0.154 1.226 0.478 0.261 -0.179 RESID 74 (I): 3.269 -0.419 1.435 -0.573 ----- 0.119 RESID 75 (A): 3.828 -0.282 -0.434 0.858 0.963 0.400 RESID 76 (K): 1.246 -0.632 0.829 1.316 0.860 0.167 RESID 77 (E): -0.931 0.259 -0.058 -1.178 ----- -0.150 RESID 78 (F): -1.910 -0.047 -1.910 ----- ----- 0.133 RESID 79 (H): 2.473 -0.017 ----- 1.933 ----- -0.450 RESID 80 (K): 1.089 0.309 0.471 0.941 -1.280 0.155 RESID 81 (L): 1.122 -0.034 -0.887 1.531 0.420 0.500 RESID 82 (K): 0.354 ----- -1.708 1.731 3.333 0.087 RESID 83 (S): -0.346 -0.245 -0.822 0.505 0.745 0.388 RESID 84 (V): 1.318 -0.072 1.468 0.768 ----- 0.559 RESID 85 (L): 0.302 -0.287 0.959 2.023 2.319 0.222 RESID 86 (C): -2.441 -0.093 -0.140 1.315 2.450 0.136 RESID 87 (T): -2.058 -0.410 0.181 -0.502 0.072 -0.553 RESID 88 (G): -2.438 ----- 0.294 1.278 ----- 0.082 RESID 89 (V): -0.394 -0.146 -0.238 0.625 0.659 0.313 RESID 90 (N): 2.851 -0.246 0.264 1.067 -1.306 -0.210 RESID 91 (E): 6.841 -0.080 2.005 3.435 ----- 0.324 RESID 92 (T): -0.084 -0.871 ----- ----- ----- 0.605 RESID 93 (P): ----- -0.201 -0.428 0.340 -0.100 ----- RESID 94 (A): -1.450 -0.477 0.274 1.784 -0.300 -0.139 RESID 95 (H): -5.455 0.190 -2.078 -1.189 2.700 -0.283 RESID 96 (V): -6.337 -0.003 1.263 0.086 0.717 -0.150 RESID 97 (A): 2.234 -0.054 0.748 0.284 1.064 0.552 RESID 98 (N): -5.546 0.141 -0.160 -1.954 -0.091 -0.658 RESID 99 (R): -1.231 0.388 -0.053 -0.866 -3.946 -0.427 RESID 100 (V): -2.675 -0.018 -1.641 -0.280 -3.775 0.792 RESID 101 (S): 1.224 -1.414 ----- -0.738 ----- 0.454 RESID 102 (P): ----- ----- -0.533 0.375 0.138 ----- RESID 103 (G): -2.079 ----- 0.939 0.259 ----- -0.166 RESID 104 (D): -1.068 0.049 -0.225 0.427 0.218 -0.003 RESID 105 (A): -0.320 -0.360 -1.097 0.553 0.796 0.144 RESID 106 (I): -2.926 -0.257 -0.480 -0.987 -0.809 -0.499 RESID 107 (S): -1.246 0.034 -0.283 1.466 0.932 0.094 RESID 108 (M): -2.352 -0.390 -2.999 1.305 ----- 0.679 RESID 109 (L): -2.522 -0.271 -1.036 0.540 ----- -0.885 RESID 110 (Y): -3.181 0.016 0.064 0.232 1.061 -0.785 RESID 111 (V): 0.691 0.010 0.404 -0.296 0.505 -0.151 RESID 112 (L): -1.895 0.086 0.321 0.622 -1.067 0.094 RESID 113 (S): -0.928 0.110 0.227 -0.075 -0.008 -0.158 RESID 114 (I): 0.308 0.174 0.800 -0.730 0.518 -0.666 RESID 115 (T): 2.462 -0.440 0.820 0.370 -0.236 0.278 RESID 116 (H): -0.264 -0.571 0.979 3.182 1.345 0.932 RESID 117 (R): 0.595 -0.042 1.347 0.788 0.116 -0.576 RESID 118 (E): 0.483 0.123 1.276 0.130 2.006 0.084 RESID 119 (L): 0.054 -0.143 -0.118 -0.750 1.237 0.689 RESID 120 (S): 0.643 -0.099 -0.416 1.149 -0.019 0.076 RESID 121 (S): -1.560 0.082 0.837 0.261 -0.107 0.171 RESID 122 (L): 0.284 0.189 -0.570 -0.235 ----- -0.614 RESID 123 (K): 1.123 -0.123 -0.261 0.850 0.324 0.144 RESID 124 (N): -1.345 0.001 0.127 -0.034 -0.227 -0.721 RESID 125 (K): 2.821 -0.331 -0.628 -1.269 -2.580 -0.009 RESID 126 (I): -2.728 0.556 0.208 1.191 0.017 0.042 RESID 127 (D): -1.243 0.077 0.620 0.439 -0.168 -1.030 RESID 128 (E): -0.887 0.005 1.619 0.409 0.250 0.003 RESID 129 (W): 5.601 -0.001 1.328 1.641 1.202 1.571 RESID 130 (K): -3.251 -0.036 -0.324 0.209 1.024 0.863 RESID 131 (K): 1.131 -0.058 -0.197 1.499 0.844 -0.120 RESID 132 (V): -0.600 -0.115 1.311 1.522 -0.609 -0.132 RESID 133 (K): 0.890 -0.090 0.227 1.470 0.408 0.301 RESID 134 (A): 0.117 -0.491 0.928 0.355 1.268 -0.031 RESID 135 (S): -4.130 0.194 -0.608 0.766 -0.377 0.143 RESID 136 (E): -3.266 ----- -0.255 -0.318 -0.078 -0.130 RESID 137 (D): 0.654 -0.070 0.674 -0.302 -0.425 0.518 RESID 138 (G): 0.203 ----- 0.499 0.197 ----- 0.270 RESID 139 (T): -0.265 -0.277 0.365 2.296 -0.061 0.364 RESID 140 (K): -0.934 0.126 1.732 0.804 1.287 -0.104 RESID 141 (V): 0.979 -0.542 -0.206 2.121 ----- -0.112 RESID 142 (I): -2.814 -0.439 -0.163 2.534 ----- 0.023 RESID 143 (Q): 0.128 0.033 0.553 -0.190 0.531 0.028 RESID 144 (N): -4.552 -0.438 -0.211 1.362 -0.997 -1.358 RESID 145 (I): -12.273 0.197 1.039 1.541 -3.033 -0.593 RESID 146 (K): -0.524 -0.506 0.655 1.980 -1.339 0.194 RESID 147 (D): 1.984 -0.492 0.137 1.346 1.142 -0.234 RESID 148 (D): 5.026 0.343 0.328 -0.366 0.033 0.063 RESID 149 (R): 0.783 0.314 0.038 0.212 ----- 1.301 RESID 150 (T): -7.639 0.130 0.481 -3.550 1.728 0.459 RESID 151 (N): -0.355 -0.023 -0.334 0.991 0.451 -0.069 RESID 152 (T): -3.771 -0.113 1.169 -1.228 -0.411 -0.384 RESID 153 (W): 0.409 -0.210 ----- 1.915 ----- 0.329 RESID 154 (F): -0.028 0.316 0.895 1.938 ----- -0.906 RESID 155 (V): 7.983 0.307 1.879 0.908 ----- -0.074 RESID 156 (A): -0.884 0.107 -0.412 -0.245 -0.057 0.412 RESID 157 (H): -0.387 0.341 -2.675 -0.028 -2.435 -0.434 RESID 158 (G): -1.696 ----- 0.232 1.237 ----- -0.137 RESID 159 (F): -4.359 0.033 -0.172 -0.054 1.487 -0.327 RESID 160 (K): -4.695 0.158 1.030 -0.709 -0.848 0.610 RESID 161 (V): -1.050 -0.293 1.472 2.228 -0.731 -0.142 RESID 162 (A): -0.914 -0.039 0.578 0.654 0.631 0.400 RESID 163 (E): -2.215 -0.056 -0.325 -0.842 -0.854 -0.355 RESID 164 (L): 2.093 0.241 1.497 -0.513 1.021 -0.580 RESID 165 (N): -2.126 -0.133 2.018 0.069 -0.418 -0.340 RESID 166 (D): -4.796 0.053 0.995 -0.862 -2.300 -0.096 RESID 167 (V): 1.549 -0.223 1.272 1.359 -2.016 -0.858 RESID 168 (T): 0.224 0.204 -0.507 -1.121 1.667 -0.161 RESID 169 (L): -5.414 -0.187 0.526 1.343 -0.042 -0.757 RESID 170 (E): -4.005 0.136 0.865 -0.270 0.293 0.001 RESID 171 (K): 1.587 0.011 0.238 -0.163 ----- -0.015 RESID 172 (L): -1.900 -0.166 -0.540 0.659 0.581 -0.067 RESID 173 (A): -0.883 -0.185 0.629 0.822 0.233 0.114 RESID 174 (T): -1.210 -0.214 -0.191 1.448 0.438 0.143 RESID 175 (V): -3.147 0.047 0.353 0.496 0.067 -0.389 RESID 176 (V): -0.843 -0.146 0.463 1.100 -0.279 0.238 RESID 177 (N): -1.354 0.012 1.100 0.095 0.213 0.347 RESID 178 (E): -1.605 -0.144 -1.074 0.058 -0.005 0.235 RESID 179 (L): 0.013 0.350 -1.152 0.743 1.130 -0.439 RESID 180 (V): -2.256 -0.391 0.057 2.895 -0.527 0.270 RESID 181 (S): -1.283 0.095 -0.650 -1.215 0.502 0.137 RESID 182 (H): 1.332 -0.465 2.443 2.656 1.385 -0.203 RESID 183 (K): 0.203 0.112 1.282 -0.526 -0.025 0.135 RESID 184 (D): 4.747 0.309 0.201 1.732 0.809 3.148 RESID 185 (M): 1.893 -0.203 -0.206 0.611 1.823 -1.215 RESID 186 (I): 1.969 -0.057 0.526 0.420 ----- -0.018 RESID 187 (Y): -3.546 -0.106 1.954 0.519 6.630 -0.003 RESID 188 (I): -0.792 0.257 -0.944 0.353 0.183 0.069 RESID 189 (N): 0.742 0.094 1.880 0.053 -0.173 -0.040 RESID 190 (D): -0.731 -0.023 0.654 0.455 0.279 0.724 RESID 191 (A): -0.473 -0.049 1.092 0.167 0.038 -0.043 RESID 192 (M): -2.673 0.374 0.639 -2.082 ----- 0.164 RESID 193 (K): 0.889 0.303 -0.355 -0.027 0.478 -0.664 RESID 194 (Q): -1.972 0.267 -1.040 -0.945 0.730 0.091 RESID 195 (N): -1.154 0.551 -1.363 -1.437 ----- 0.131 RESID 196 (V): 4.771 0.071 ----- -0.462 ----- -0.035 RESID 197 (D): 0.572 0.202 -0.840 -1.829 -0.043 0.335 RESID 198 (K): -2.070 0.081 -1.945 -1.550 0.778 -0.044 RESID 199 (W): 2.180 0.106 -1.609 -1.321 1.399 -0.712 RESID 200 (T): -1.952 0.212 -0.869 -3.268 1.909 -0.392 RESID 201 (K): 1.617 -0.232 -0.372 -0.517 0.713 0.496 RESID 202 (E): -0.540 0.036 0.273 -0.503 0.038 -0.028 RESID 203 (E): 1.523 0.055 -0.747 -0.547 0.486 -0.399 RESID 204 (S): -0.591 -0.084 0.099 -0.675 1.546 -0.057 RESID 205 (E): -0.311 0.039 -0.379 -0.825 0.036 -0.218 RESID 206 (R): 1.034 -0.029 -0.543 -0.034 0.514 -0.428 RESID 207 (L): -1.339 -0.107 0.939 -0.050 0.609 -0.375 RESID 208 (A): 0.458 0.067 -0.263 -0.430 0.191 -0.271 RESID 209 (M): 1.532 0.048 -0.159 -0.902 -0.045 -0.384 RESID 210 (M): -2.060 -0.100 -0.110 -0.970 -0.017 -0.098 RESID 211 (A): 1.387 0.038 0.032 -0.566 0.668 -0.237 RESID 212 (E): 1.107 0.039 -0.738 -0.181 0.181 0.402 RESID 213 (Q): 0.671 0.140 0.669 -0.452 -0.474 0.173 RESID 214 (G): 2.519 ----- 2.058 0.589 ----- 0.018 RESID 215 (I): -1.897 -0.421 1.276 1.915 -0.140 -0.460 RESID 216 (S): -2.585 -0.218 1.093 1.952 -0.922 -0.171 RESID 217 (G): 2.512 ----- 0.421 0.615 ----- 0.225 RESID 218 (A): -0.291 0.105 0.440 -0.046 0.302 0.008 RESID 219 (K): 2.708 0.054 1.673 -0.073 -2.204 0.514 RESID 220 (G): -3.500 ----- 0.311 0.713 ----- -0.221 RESID 221 (K): -2.830 0.195 -0.322 -1.028 0.599 0.202 RESID 222 (K): 3.316 -0.131 -0.362 0.355 1.383 0.320 DATA CS_STAT_INFO N RMS: 2.747 ppm Count: 218 Average Difference: 0.562 +/- 2.695 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 227 Average Difference: 0.059 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 0.971 ppm Count: 207 Average Difference: -0.232 +/- 0.945 ppm DATA CS_STAT_INFO CA RMS: 1.143 ppm Count: 213 Average Difference: -0.340 +/- 1.094 ppm DATA CS_STAT_INFO CB RMS: 1.322 ppm Count: 175 Average Difference: -0.258 +/- 1.300 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 218 Average Difference: 0.012 +/- 0.494 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.245 4.245 5.323 -1.078 RESID 2 (S): CA 58.820 58.820 57.323 1.497 RESID 2 (S): CB 64.100 64.100 65.604 -1.504 RESID 3 (G): N 110.620 110.620 109.807 0.813 RESID 3 (G): C 174.320 174.320 172.530 1.790 RESID 3 (G): CA 45.560 45.560 43.959 1.601 RESID 3 (G): H 8.380 8.380 8.925 -0.545 RESID 4 (I): N 119.570 119.570 120.653 -1.083 RESID 4 (I): HA 4.129 4.129 4.252 -0.123 RESID 4 (I): C 176.560 176.560 174.646 1.914 RESID 4 (I): CA 61.650 61.650 61.214 0.436 RESID 4 (I): CB 38.820 38.820 39.597 -0.777 RESID 4 (I): H 7.943 7.943 8.165 -0.222 RESID 5 (E): N 124.160 124.160 127.235 -3.075 RESID 5 (E): HA 4.244 4.244 4.552 -0.308 RESID 5 (E): C 177.130 177.130 176.382 0.748 RESID 5 (E): CA 57.330 57.330 55.912 1.418 RESID 5 (E): CB 33.380 33.380 30.510 2.870 RESID 5 (E): H 8.528 8.528 8.631 -0.103 RESID 6 (G): N 109.710 109.710 110.896 -1.186 RESID 6 (G): C 173.890 173.890 174.365 -0.475 RESID 6 (G): CA 45.600 45.600 44.799 0.801 RESID 6 (G): H 8.327 8.327 8.561 -0.234 RESID 7 (C): N 120.930 120.930 122.516 -1.586 RESID 7 (C): H 8.611 8.611 8.566 0.045 RESID 8 (T): N 115.240 115.240 119.517 -4.277 RESID 8 (T): HA 4.344 4.344 4.395 -0.051 RESID 8 (T): H 8.341 8.341 8.316 0.025 RESID 9 (E): N 122.780 122.780 127.138 -4.358 RESID 9 (E): H 8.446 8.446 8.349 0.097 RESID 10 (D): N 120.950 120.950 120.703 0.247 RESID 10 (D): HA 4.544 4.544 4.724 -0.180 RESID 10 (D): H 8.168 8.168 8.465 -0.297 RESID 11 (E): N 121.130 121.130 121.172 -0.042 RESID 11 (E): HA 4.209 4.209 4.103 0.106 RESID 11 (E): H 8.225 8.225 8.741 -0.516 RESID 12 (K): N 121.960 121.960 117.954 4.006 RESID 12 (K): HA 4.282 4.282 3.936 0.346 RESID 12 (K): C 176.830 176.830 175.745 1.085 RESID 12 (K): H 8.236 8.236 8.355 -0.119 RESID 13 (R): N 122.180 122.180 120.679 1.501 RESID 13 (R): HA 4.323 4.323 4.332 -0.009 RESID 13 (R): C 176.190 176.190 176.822 -0.632 RESID 13 (R): CA 56.560 56.560 56.017 0.544 RESID 13 (R): CB 31.320 31.320 30.825 0.495 RESID 13 (R): H 8.206 8.206 8.169 0.037 RESID 14 (D): N 121.150 121.150 122.653 -1.503 RESID 14 (D): HA 4.620 4.620 4.606 0.014 RESID 14 (D): C 176.260 176.260 175.339 0.921 RESID 14 (D): CA 54.670 54.670 54.765 -0.095 RESID 14 (D): CB 41.380 41.380 41.202 0.178 RESID 14 (D): H 8.316 8.316 8.619 -0.303 RESID 15 (S): N 115.650 115.650 114.536 1.114 RESID 15 (S): HA 4.432 4.432 4.269 0.163 RESID 15 (S): C 174.600 174.600 173.943 0.657 RESID 15 (S): CA 58.780 58.780 58.144 0.636 RESID 15 (S): CB 64.020 64.020 62.795 1.225 RESID 15 (S): H 8.138 8.138 7.981 0.157 RESID 16 (V): N 121.790 121.790 124.031 -2.241 RESID 16 (V): HA 4.093 4.093 4.117 -0.024 RESID 16 (V): C 176.210 176.210 175.009 1.201 RESID 16 (V): CA 62.720 62.720 62.116 0.604 RESID 16 (V): H 8.058 8.058 8.319 -0.261 RESID 17 (V): N 123.660 123.660 127.604 -3.944 RESID 17 (V): HA 4.065 4.065 4.492 -0.427 RESID 17 (V): C 176.130 176.130 174.528 1.602 RESID 17 (V): CA 62.590 62.590 59.606 2.984 RESID 17 (V): CB 32.900 32.900 35.298 -2.398 RESID 17 (V): H 8.090 8.090 7.807 0.283 RESID 18 (E): N 125.070 125.070 123.653 1.417 RESID 18 (E): HA 4.245 4.245 4.504 -0.259 RESID 18 (E): C 176.960 176.960 175.266 1.694 RESID 18 (E): CA 56.940 56.940 55.416 1.524 RESID 18 (E): CB 30.450 30.450 31.182 -0.732 RESID 18 (E): H 8.397 8.397 8.644 -0.247 RESID 19 (G): N 110.370 110.370 109.757 0.613 RESID 19 (G): C 174.020 174.020 173.107 0.913 RESID 19 (G): CA 45.520 45.520 44.544 0.976 RESID 19 (G): H 8.353 8.353 8.572 -0.219 RESID 20 (A): N 123.490 123.490 130.301 -6.811 RESID 20 (A): HA 4.294 4.294 4.782 -0.488 RESID 20 (A): C 177.730 177.730 176.098 1.632 RESID 20 (A): CA 52.880 52.880 51.612 1.268 RESID 20 (A): CB 19.710 19.710 20.347 -0.637 RESID 20 (A): H 8.046 8.046 8.331 -0.285 RESID 21 (T): N 112.200 112.200 115.500 -3.300 RESID 21 (T): HA 4.266 4.266 4.420 -0.154 RESID 21 (T): C 174.470 174.470 173.768 0.702 RESID 21 (T): CA 61.900 61.900 60.697 1.202 RESID 21 (T): CB 69.940 69.940 70.334 -0.394 RESID 21 (T): H 7.939 7.939 8.113 -0.174 RESID 22 (S): N 117.710 117.710 120.653 -2.943 RESID 22 (S): HA 4.461 4.461 4.670 -0.209 RESID 22 (S): C 174.740 174.740 173.929 0.811 RESID 22 (S): CA 58.310 58.310 57.945 0.365 RESID 22 (S): CB 64.330 64.330 61.921 2.409 RESID 22 (S): H 8.122 8.122 8.508 -0.386 RESID 23 (V): N 120.800 120.800 122.884 -2.084 RESID 23 (V): HA 4.072 4.072 4.079 -0.007 RESID 23 (V): C 175.890 175.890 175.685 0.205 RESID 23 (V): CA 62.890 62.890 62.442 0.448 RESID 23 (V): CB 32.820 32.820 31.517 1.303 RESID 23 (V): H 8.099 8.099 8.009 0.090 RESID 24 (E): N 123.090 123.090 124.104 -1.014 RESID 24 (E): HA 4.201 4.201 3.973 0.228 RESID 24 (E): C 175.940 175.940 175.518 0.422 RESID 24 (E): CA 56.560 56.560 56.700 -0.140 RESID 24 (E): CB 30.530 30.530 28.470 2.060 RESID 24 (E): H 8.294 8.294 8.670 -0.376 RESID 25 (A): N 124.300 124.300 125.631 -1.331 RESID 25 (A): HA 4.303 4.303 4.245 0.058 RESID 25 (A): C 177.580 177.580 177.543 0.037 RESID 25 (A): CA 52.320 52.320 51.755 0.565 RESID 25 (A): CB 19.870 19.870 20.144 -0.274 RESID 25 (A): H 7.887 7.887 8.145 -0.258 RESID 26 (S): N 118.630 118.630 113.607 5.023 RESID 26 (S): HA 4.403 4.403 4.337 0.066 RESID 26 (S): C 174.930 174.930 175.736 -0.806 RESID 26 (S): CA 57.540 57.540 57.773 -0.233 RESID 26 (S): CB 65.360 65.360 63.614 1.746 RESID 26 (S): H 8.614 8.614 8.736 -0.122 RESID 27 (L): N 123.760 123.760 122.636 1.124 RESID 27 (L): HA 4.193 4.193 4.066 0.127 RESID 27 (L): C 177.730 177.730 178.585 -0.855 RESID 27 (L): CA 58.480 58.480 56.651 1.829 RESID 27 (L): CB 39.990 39.990 40.195 -0.205 RESID 27 (L): H 9.040 9.040 8.447 0.593 RESID 28 (K): N 117.640 117.640 120.399 -2.759 RESID 28 (K): HA 3.290 3.290 3.528 -0.238 RESID 28 (K): C 178.000 178.000 178.313 -0.313 RESID 28 (K): CA 60.920 60.920 58.896 2.024 RESID 28 (K): CB 32.300 32.300 31.677 0.623 RESID 28 (K): H 7.465 7.465 7.312 0.153 RESID 29 (E): N 118.120 118.120 118.414 -0.294 RESID 29 (E): HA 4.013 4.013 4.025 -0.012 RESID 29 (E): C 180.120 180.120 179.101 1.019 RESID 29 (E): CA 59.510 59.510 59.284 0.226 RESID 29 (E): H 7.496 7.496 8.405 -0.909 RESID 30 (Q): N 120.700 120.700 119.688 1.012 RESID 30 (Q): HA 4.016 4.016 4.146 -0.130 RESID 30 (Q): C 178.150 178.150 178.562 -0.412 RESID 30 (Q): CA 60.060 60.060 58.699 1.361 RESID 30 (Q): CB 29.270 29.270 28.322 0.949 RESID 30 (Q): H 8.619 8.619 8.019 0.600 RESID 31 (I): N 118.240 118.240 120.548 -2.308 RESID 31 (I): HA 3.789 3.789 3.810 -0.021 RESID 31 (I): C 177.900 177.900 177.966 -0.066 RESID 31 (I): CA 65.240 65.240 64.612 0.628 RESID 31 (I): CB 30.610 30.610 37.736 -7.126 RESID 31 (I): H 8.556 8.556 7.918 0.638 RESID 32 (D): N 119.490 119.490 121.036 -1.546 RESID 32 (D): HA 4.289 4.289 4.408 -0.119 RESID 32 (D): C 178.490 178.490 178.881 -0.391 RESID 32 (D): CA 58.140 58.140 57.856 0.284 RESID 32 (D): CB 41.270 41.270 40.516 0.754 RESID 32 (D): H 8.392 8.392 8.497 -0.105 RESID 33 (W): N 121.060 121.060 122.514 -1.454 RESID 33 (W): HA 4.116 4.116 4.377 -0.261 RESID 33 (W): C 179.730 179.730 178.227 1.503 RESID 33 (W): CA 63.100 63.100 61.293 1.807 RESID 33 (W): H 8.323 8.323 8.013 0.310 RESID 34 (L): N 120.790 120.790 121.357 -0.567 RESID 34 (L): HA 3.808 3.808 3.947 -0.139 RESID 34 (L): C 179.240 179.240 178.814 0.426 RESID 34 (L): CA 58.910 58.910 58.260 0.650 RESID 34 (L): H 9.039 9.039 8.034 1.005 RESID 35 (A): N 119.500 119.500 121.057 -1.557 RESID 35 (A): HA 4.336 4.336 4.317 0.019 RESID 35 (A): C 180.670 180.670 179.611 1.059 RESID 35 (A): CA 55.740 55.740 55.700 0.040 RESID 35 (A): CB 18.760 18.760 18.240 0.520 RESID 35 (A): H 8.745 8.745 8.496 0.249 RESID 36 (E): N 117.270 117.270 119.448 -2.178 RESID 36 (E): HA 4.302 4.302 4.125 0.177 RESID 36 (E): C 177.540 177.540 178.668 -1.128 RESID 36 (E): CA 58.870 58.870 58.768 0.102 RESID 36 (E): CB 29.660 29.660 29.741 -0.081 RESID 36 (E): H 7.833 7.833 7.880 -0.047 RESID 37 (R): N 117.340 117.340 118.878 -1.538 RESID 37 (R): HA 4.355 4.355 3.914 0.441 RESID 37 (R): C 177.190 177.190 178.814 -1.624 RESID 37 (R): CA 57.370 57.370 57.197 0.173 RESID 37 (R): CB 29.980 29.980 29.787 0.193 RESID 37 (R): H 7.439 7.439 7.969 -0.530 RESID 38 (Y): N 115.590 115.590 120.785 -5.195 RESID 38 (Y): HA 4.557 4.557 4.319 0.238 RESID 38 (Y): C 174.530 174.530 176.396 -1.866 RESID 38 (Y): CA 58.870 58.870 60.600 -1.730 RESID 38 (Y): CB 39.850 39.850 38.756 1.094 RESID 38 (Y): H 7.387 7.387 8.363 -0.976 RESID 39 (S): N 111.080 111.080 115.159 -4.079 RESID 39 (S): HA 4.688 4.688 4.650 0.038 RESID 39 (S): C 173.630 173.630 173.057 0.573 RESID 39 (S): CA 56.980 56.980 58.733 -1.753 RESID 39 (S): CB 64.180 64.180 62.861 1.319 RESID 39 (S): H 7.866 7.866 7.718 0.148 RESID 40 (A): N 124.560 124.560 123.441 1.119 RESID 40 (A): HA 4.068 4.068 4.466 -0.398 RESID 40 (A): C 175.320 175.320 175.142 0.178 RESID 40 (A): CA 52.830 52.830 50.657 2.173 RESID 40 (A): CB 19.710 19.710 21.011 -1.301 RESID 40 (A): H 6.600 6.600 6.944 -0.344 RESID 41 (D): N 117.360 117.360 122.095 -4.735 RESID 41 (D): HA 4.343 4.343 4.677 -0.334 RESID 41 (D): C 177.450 177.450 176.487 0.963 RESID 41 (D): CA 52.700 52.700 53.271 -0.571 RESID 41 (D): CB 40.330 40.330 43.230 -2.900 RESID 41 (D): H 7.983 7.983 8.461 -0.478 RESID 42 (L): N 126.760 126.760 124.446 2.314 RESID 42 (L): HA 4.357 4.357 4.785 -0.428 RESID 42 (L): C 178.110 178.110 177.500 0.610 RESID 42 (L): CA 54.290 54.290 53.496 0.794 RESID 42 (L): CB 41.120 41.120 40.100 1.020 RESID 42 (L): H 8.930 8.930 8.532 0.398 RESID 43 (T): N 116.560 116.560 117.620 -1.060 RESID 43 (T): HA 3.787 3.787 4.144 -0.356 RESID 43 (T): C 175.430 175.430 175.320 0.110 RESID 43 (T): CA 66.570 66.570 65.190 1.380 RESID 43 (T): CB 69.230 69.230 68.712 0.518 RESID 43 (T): H 8.338 8.338 7.799 0.539 RESID 44 (N): N 117.490 117.490 116.998 0.492 RESID 44 (N): HA 4.736 4.736 4.843 -0.107 RESID 44 (N): C 174.620 174.620 174.489 0.131 RESID 44 (N): CA 53.480 53.480 53.341 0.139 RESID 44 (N): CB 38.590 38.590 38.980 -0.390 RESID 44 (N): H 8.511 8.511 8.496 0.015 RESID 45 (K): N 119.040 119.040 120.398 -1.358 RESID 45 (K): HA 4.433 4.433 4.576 -0.143 RESID 45 (K): C 175.320 175.320 175.339 -0.019 RESID 45 (K): CA 54.720 54.720 55.017 -0.298 RESID 45 (K): CB 33.850 33.850 33.892 -0.042 RESID 45 (K): H 7.494 7.494 7.446 0.048 RESID 46 (D): N 122.020 122.020 121.733 0.287 RESID 46 (D): HA 4.688 4.688 4.703 -0.015 RESID 46 (D): C 177.200 177.200 175.886 1.314 RESID 46 (D): CA 53.050 53.050 53.614 -0.564 RESID 46 (D): CB 40.250 40.250 42.212 -1.962 RESID 46 (D): H 8.480 8.480 8.647 -0.167 RESID 47 (T): N 116.770 116.770 116.175 0.595 RESID 47 (T): HA 2.443 2.443 4.689 -2.246 RESID 47 (T): CA 61.430 61.430 60.566 0.864 RESID 47 (T): CB 68.990 68.990 68.529 0.461 RESID 47 (T): H 8.032 8.032 8.299 -0.267 RESID 48 (S): N 119.890 119.890 122.294 -2.404 RESID 48 (S): HA 4.071 4.071 4.568 -0.497 RESID 48 (S): CA 57.450 57.450 58.072 -0.622 RESID 48 (S): H 8.280 8.280 8.560 -0.280 RESID 49 (K): N 119.290 119.290 123.490 -4.200 RESID 49 (K): HA 4.587 4.587 4.124 0.463 RESID 49 (K): C 177.220 177.220 175.305 1.915 RESID 49 (K): CA 55.400 55.400 56.898 -1.498 RESID 49 (K): CB 31.800 31.800 31.389 0.411 RESID 49 (K): H 7.906 7.906 8.685 -0.779 RESID 50 (W): N 121.730 121.730 121.110 0.620 RESID 50 (W): HA 4.693 4.693 4.723 -0.030 RESID 50 (W): C 175.250 175.250 176.546 -1.296 RESID 50 (W): CA 56.600 56.600 55.622 0.978 RESID 50 (W): CB 28.320 28.320 28.739 -0.419 RESID 50 (W): H 7.753 7.753 8.282 -0.529 RESID 51 (N): N 126.500 126.500 126.982 -0.482 RESID 51 (N): HA 5.095 5.095 5.077 0.018 RESID 51 (N): C 175.900 175.900 175.367 0.533 RESID 51 (N): CA 52.410 52.410 52.840 -0.430 RESID 51 (N): CB 36.380 36.380 37.974 -1.594 RESID 51 (N): H 8.963 8.963 8.785 0.178 RESID 52 (T): N 118.050 118.050 116.988 1.062 RESID 52 (T): HA 4.214 4.214 4.176 0.038 RESID 52 (T): C 174.910 174.910 175.618 -0.708 RESID 52 (T): CA 69.130 69.130 66.973 2.157 RESID 52 (T): CB 68.360 68.360 69.070 -0.710 RESID 52 (T): H 7.685 7.685 8.181 -0.496 RESID 53 (D): N 122.020 122.020 120.618 1.402 RESID 53 (D): HA 4.248 4.248 4.419 -0.171 RESID 53 (D): C 178.620 178.620 177.725 0.895 RESID 53 (D): CA 58.480 58.480 57.114 1.366 RESID 53 (D): CB 40.090 40.090 39.833 0.257 RESID 53 (D): H 8.916 8.916 8.730 0.186 RESID 54 (E): N 118.130 118.130 120.911 -2.781 RESID 54 (E): HA 3.909 3.909 4.158 -0.249 RESID 54 (E): C 179.260 179.260 178.223 1.037 RESID 54 (E): CA 59.590 59.590 59.116 0.474 RESID 54 (E): CB 30.060 30.060 29.453 0.607 RESID 54 (E): H 7.753 7.753 8.345 -0.592 RESID 55 (K): N 119.200 119.200 117.763 1.437 RESID 55 (K): HA 4.256 4.256 4.280 -0.024 RESID 55 (K): C 179.390 179.390 179.043 0.347 RESID 55 (K): CA 57.920 57.920 57.487 0.433 RESID 55 (K): CB 31.400 31.400 32.387 -0.987 RESID 55 (K): H 8.090 8.090 7.734 0.356 RESID 56 (V): N 116.800 116.800 116.973 -0.173 RESID 56 (V): HA 3.735 3.735 4.066 -0.331 RESID 56 (V): C 177.770 177.770 177.326 0.444 RESID 56 (V): CA 65.240 65.240 65.460 -0.221 RESID 56 (V): CB 31.160 31.160 30.625 0.535 RESID 56 (V): H 8.377 8.377 8.359 0.018 RESID 57 (K): N 125.540 125.540 121.263 4.277 RESID 57 (K): HA 4.054 4.054 4.297 -0.243 RESID 57 (K): C 178.370 178.370 177.960 0.410 RESID 57 (K): CA 59.890 59.890 59.664 0.226 RESID 57 (K): CB 32.660 32.660 32.259 0.401 RESID 57 (K): H 8.070 8.070 7.626 0.444 RESID 58 (E): N 116.720 116.720 118.537 -1.817 RESID 58 (E): HA 4.052 4.052 4.163 -0.111 RESID 58 (E): C 177.170 177.170 178.382 -1.212 RESID 58 (E): CA 59.380 59.380 58.635 0.745 RESID 58 (E): CB 30.060 30.060 29.758 0.302 RESID 58 (E): H 7.511 7.511 7.493 0.018 RESID 59 (L): N 115.750 115.750 118.177 -2.427 RESID 59 (L): HA 4.556 4.556 4.352 0.204 RESID 59 (L): C 177.370 177.370 177.461 -0.091 RESID 59 (L): CA 56.430 56.430 57.338 -0.908 RESID 59 (L): CB 44.990 44.990 43.310 1.680 RESID 59 (L): H 7.372 7.372 8.098 -0.726 RESID 60 (L): N 114.170 114.170 115.237 -1.067 RESID 60 (L): HA 4.542 4.542 4.482 0.060 RESID 60 (L): C 177.110 177.110 174.694 2.416 RESID 60 (L): CA 54.120 54.120 53.600 0.520 RESID 60 (L): CB 45.220 45.220 42.517 2.703 RESID 60 (L): H 7.969 7.969 8.350 -0.381 RESID 61 (N): N 121.520 121.520 115.260 6.260 RESID 61 (N): HA 4.396 4.396 4.505 -0.109 RESID 61 (N): C 176.230 176.230 176.354 -0.124 RESID 61 (N): CA 55.060 55.060 53.858 1.202 RESID 61 (N): CB 38.110 38.110 38.027 0.083 RESID 61 (N): H 8.829 8.829 7.364 1.465 RESID 62 (E): N 123.980 123.980 121.979 2.001 RESID 62 (E): HA 4.252 4.252 3.927 0.325 RESID 62 (E): C 177.770 177.770 178.058 -0.288 RESID 62 (E): CA 59.510 59.510 59.772 -0.262 RESID 62 (E): CB 28.400 28.400 29.556 -1.157 RESID 62 (E): H 9.516 9.516 8.947 0.569 RESID 63 (K): N 118.120 118.120 116.060 2.060 RESID 63 (K): HA 4.421 4.421 4.362 0.059 RESID 63 (K): C 176.470 176.470 176.889 -0.419 RESID 63 (K): CA 57.240 57.240 57.712 -0.472 RESID 63 (K): CB 31.950 31.950 31.631 0.319 RESID 63 (K): H 7.821 7.821 8.401 -0.580 RESID 64 (A): N 119.880 119.880 121.663 -1.783 RESID 64 (A): HA 3.947 3.947 4.678 -0.731 RESID 64 (A): C 176.280 176.280 175.600 0.680 RESID 64 (A): CA 53.130 53.130 50.847 2.283 RESID 64 (A): CB 20.980 20.980 20.065 0.915 RESID 64 (A): H 7.764 7.764 7.738 0.026 RESID 65 (V): N 116.870 116.870 120.783 -3.913 RESID 65 (V): HA 3.733 3.733 3.968 -0.235 RESID 65 (V): C 178.430 178.430 176.490 1.940 RESID 65 (V): CA 64.980 64.980 63.979 1.001 RESID 65 (V): CB 31.640 31.640 32.329 -0.689 RESID 65 (V): H 6.925 6.925 7.476 -0.551 RESID 66 (G): N 119.750 119.750 114.928 4.822 RESID 66 (G): CA 46.420 46.420 45.367 1.054 RESID 66 (G): H 9.513 9.513 8.452 1.061 RESID 67 (I): N 121.870 121.870 120.864 1.006 RESID 67 (I): HA 3.993 3.993 3.688 0.305 RESID 67 (I): C 176.960 176.960 176.447 0.513 RESID 67 (I): CA 61.990 61.990 64.457 -2.467 RESID 67 (I): H 8.067 8.067 7.887 0.180 RESID 68 (E): N 125.190 125.190 118.765 6.425 RESID 68 (E): HA 3.700 3.700 4.044 -0.344 RESID 68 (E): C 178.240 178.240 178.350 -0.110 RESID 68 (E): CA 61.730 61.730 59.714 2.016 RESID 68 (E): CB 30.060 30.060 28.445 1.615 RESID 68 (E): H 9.761 9.761 8.805 0.956 RESID 69 (S): N 111.880 111.880 115.990 -4.110 RESID 69 (S): HA 4.170 4.170 4.378 -0.208 RESID 69 (S): C 177.070 177.070 176.640 0.430 RESID 69 (S): CA 62.260 62.260 61.351 0.909 RESID 69 (S): CB 63.030 63.030 62.733 0.297 RESID 69 (S): H 8.038 8.038 7.663 0.375 RESID 70 (R): N 121.310 121.310 123.182 -1.872 RESID 70 (R): HA 4.176 4.176 4.184 -0.008 RESID 70 (R): C 178.090 178.090 178.545 -0.455 RESID 70 (R): CA 59.660 59.660 58.589 1.071 RESID 70 (R): H 7.245 7.245 8.189 -0.944 RESID 71 (L): N 117.950 117.950 120.272 -2.322 RESID 71 (L): HA 3.925 3.925 4.080 -0.155 RESID 71 (L): C 179.860 179.860 178.648 1.212 RESID 71 (L): CA 58.850 58.850 58.481 0.369 RESID 71 (L): CB 40.720 40.720 41.675 -0.955 RESID 71 (L): H 8.484 8.484 8.624 -0.140 RESID 72 (L): N 119.480 119.480 119.710 -0.230 RESID 72 (L): HA 3.997 3.997 3.944 0.053 RESID 72 (L): C 179.330 179.330 179.036 0.294 RESID 72 (L): CA 58.180 58.180 58.514 -0.334 RESID 72 (L): CB 41.840 41.840 41.188 0.652 RESID 72 (L): H 8.455 8.455 8.129 0.326 RESID 73 (A): N 123.470 123.470 121.558 1.912 RESID 73 (A): HA 4.161 4.161 4.010 0.151 RESID 73 (A): C 180.980 180.980 179.795 1.185 RESID 73 (A): CA 55.750 55.750 54.960 0.790 RESID 73 (A): CB 18.480 18.480 18.380 0.100 RESID 73 (A): H 7.649 7.649 7.824 -0.175 RESID 74 (I): N 118.760 118.760 118.357 0.403 RESID 74 (I): HA 3.294 3.294 3.727 -0.433 RESID 74 (I): C 179.130 179.130 177.622 1.508 RESID 74 (I): CA 63.890 63.890 64.692 -0.802 RESID 74 (I): H 7.796 7.796 8.292 -0.496 RESID 75 (A): N 127.070 127.070 123.278 3.792 RESID 75 (A): HA 3.838 3.838 4.070 -0.232 RESID 75 (A): C 178.840 178.840 178.937 -0.097 RESID 75 (A): CA 56.020 56.020 55.491 0.529 RESID 75 (A): CB 19.090 19.090 17.956 1.134 RESID 75 (A): H 8.895 8.895 8.550 0.345 RESID 76 (K): N 120.200 120.200 118.816 1.384 RESID 76 (K): HA 2.765 2.765 3.235 -0.470 RESID 76 (K): C 179.440 179.440 178.518 0.922 RESID 76 (K): CA 60.250 60.250 59.373 0.877 RESID 76 (K): CB 32.530 32.530 31.973 0.557 RESID 76 (K): H 8.150 8.150 7.951 0.199 RESID 77 (E): N 118.400 118.400 119.399 -0.999 RESID 77 (E): HA 4.310 4.310 4.036 0.274 RESID 77 (E): C 178.960 178.960 179.049 -0.089 RESID 77 (E): CA 58.220 58.220 59.245 -1.026 RESID 77 (E): H 7.547 7.547 7.612 -0.065 RESID 78 (F): N 118.020 118.020 118.002 0.018 RESID 78 (F): HA 4.171 4.171 4.260 -0.089 RESID 78 (F): C 175.570 175.570 177.670 -2.100 RESID 78 (F): H 8.460 8.460 8.285 0.175 RESID 79 (H): N 122.700 122.700 121.647 1.053 RESID 79 (H): HA 4.131 4.131 4.300 -0.169 RESID 79 (H): CA 61.720 61.720 60.549 1.171 RESID 79 (H): H 8.349 8.349 8.715 -0.366 RESID 80 (K): N 120.920 120.920 120.287 0.633 RESID 80 (K): HA 4.146 4.146 4.119 0.027 RESID 80 (K): C 179.530 179.530 179.198 0.332 RESID 80 (K): CA 60.480 60.480 59.192 1.288 RESID 80 (K): CB 31.070 31.070 32.260 -1.190 RESID 80 (K): H 8.256 8.256 8.377 -0.121 RESID 81 (L): N 120.720 120.720 118.153 2.567 RESID 81 (L): HA 3.949 3.949 4.224 -0.275 RESID 81 (L): C 177.830 177.830 179.124 -1.294 RESID 81 (L): CA 58.980 58.980 57.432 1.548 RESID 81 (L): CB 41.280 41.280 41.298 -0.019 RESID 81 (L): H 8.337 8.337 7.926 0.411 RESID 82 (K): N 120.620 120.620 119.163 1.457 RESID 82 (K): C 177.190 177.190 179.326 -2.136 RESID 82 (K): CA 60.890 60.890 57.913 2.977 RESID 82 (K): CB 35.030 35.030 32.441 2.589 RESID 82 (K): H 8.349 8.349 8.635 -0.286 RESID 83 (S): N 113.010 113.010 116.778 -3.768 RESID 83 (S): HA 3.959 3.959 4.206 -0.247 RESID 83 (S): C 175.150 175.150 175.734 -0.584 RESID 83 (S): CA 60.920 60.920 62.068 -1.148 RESID 83 (S): CB 63.390 63.390 62.907 0.482 RESID 83 (S): H 8.335 8.335 8.563 -0.228 RESID 84 (V): N 120.960 120.960 120.139 0.821 RESID 84 (V): HA 3.851 3.851 3.945 -0.094 RESID 84 (V): C 178.670 178.670 176.964 1.706 RESID 84 (V): CA 65.280 65.280 64.365 0.915 RESID 84 (V): H 7.762 7.762 7.292 0.470 RESID 85 (L): N 118.800 118.800 118.708 0.092 RESID 85 (L): HA 4.038 4.038 4.495 -0.457 RESID 85 (L): C 177.110 177.110 175.537 1.573 RESID 85 (L): CA 58.480 58.480 55.273 3.207 RESID 85 (L): CB 45.770 45.770 42.468 3.302 RESID 85 (L): H 8.195 8.195 7.799 0.396 RESID 86 (C): N 115.230 115.230 116.333 -1.103 RESID 86 (C): HA 5.066 5.066 5.265 -0.199 RESID 86 (C): C 174.420 174.420 174.738 -0.318 RESID 86 (C): CA 58.950 58.950 57.940 1.010 RESID 86 (C): CB 30.140 30.140 31.719 -1.579 RESID 86 (C): H 8.461 8.461 7.181 1.280 RESID 87 (T): N 116.950 116.950 119.618 -2.668 RESID 87 (T): HA 3.916 3.916 4.414 -0.498 RESID 87 (T): C 175.890 175.890 175.338 0.552 RESID 87 (T): CA 62.800 62.800 63.199 -0.399 RESID 87 (T): CB 69.470 69.470 69.284 0.186 RESID 87 (T): H 8.118 8.118 8.870 -0.752 RESID 88 (G): N 111.400 111.400 113.934 -2.534 RESID 88 (G): C 174.280 174.280 173.948 0.332 RESID 88 (G): CA 46.500 46.500 45.071 1.429 RESID 88 (G): H 8.699 8.699 8.741 -0.042 RESID 89 (V): N 121.000 121.000 120.194 0.806 RESID 89 (V): HA 4.108 4.108 4.152 -0.044 RESID 89 (V): C 175.190 175.190 174.951 0.239 RESID 89 (V): CA 61.690 61.690 61.217 0.473 RESID 89 (V): CB 33.530 33.530 32.901 0.628 RESID 89 (V): H 7.719 7.719 7.740 -0.021 RESID 90 (N): N 127.350 127.350 125.654 1.696 RESID 90 (N): HA 4.699 4.699 4.810 -0.111 RESID 90 (N): C 175.920 175.920 175.430 0.490 RESID 90 (N): CA 53.480 53.480 53.376 0.104 RESID 90 (N): CB 39.140 39.140 39.753 -0.613 RESID 90 (N): H 8.694 8.694 8.673 0.021 RESID 91 (E): N 125.380 125.380 121.301 4.079 RESID 91 (E): HA 4.005 4.005 4.268 -0.263 RESID 91 (E): C 177.050 177.050 175.754 1.296 RESID 91 (E): CA 60.190 60.190 57.920 2.270 RESID 91 (E): H 8.954 8.954 8.730 0.224 RESID 92 (T): N 115.220 115.220 115.620 -0.400 RESID 92 (T): HA 3.997 3.997 4.626 -0.629 RESID 92 (T): H 8.242 8.242 7.715 0.527 RESID 93 (P): HA 4.536 4.536 4.560 -0.024 RESID 93 (P): C 175.490 175.490 176.460 -0.970 RESID 93 (P): CA 62.030 62.030 62.333 -0.303 RESID 93 (P): CB 32.660 32.660 32.529 0.131 RESID 94 (A): N 121.640 121.640 123.621 -1.981 RESID 94 (A): HA 3.806 3.806 4.218 -0.412 RESID 94 (A): C 177.410 177.410 176.434 0.976 RESID 94 (A): CA 54.370 54.370 52.638 1.732 RESID 94 (A): CB 19.000 19.000 19.375 -0.375 RESID 94 (A): H 8.323 8.323 8.565 -0.242 RESID 95 (H): N 113.670 113.670 117.580 -3.910 RESID 95 (H): HA 4.699 4.699 4.696 0.003 RESID 95 (H): C 171.290 171.290 172.975 -1.685 RESID 95 (H): CA 54.460 54.460 54.752 -0.292 RESID 95 (H): CB 31.320 31.320 31.096 0.224 RESID 95 (H): H 7.577 7.577 7.779 -0.202 RESID 96 (V): N 117.190 117.190 124.216 -7.026 RESID 96 (V): HA 4.123 4.123 4.290 -0.167 RESID 96 (V): C 176.040 176.040 175.776 0.264 RESID 96 (V): CA 60.450 60.450 60.526 -0.076 RESID 96 (V): CB 34.480 34.480 33.265 1.215 RESID 96 (V): H 7.685 7.685 8.308 -0.623 RESID 97 (A): N 131.340 131.340 129.966 1.374 RESID 97 (A): HA 4.276 4.276 4.185 0.091 RESID 97 (A): C 176.900 176.900 176.040 0.860 RESID 97 (A): CA 52.920 52.920 53.089 -0.169 RESID 97 (A): CB 20.820 20.820 19.640 1.180 RESID 97 (A): H 8.716 8.716 7.983 0.733 RESID 98 (N): N 114.170 114.170 119.406 -5.236 RESID 98 (N): HA 4.807 4.807 4.727 0.080 RESID 98 (N): C 174.340 174.340 174.414 -0.074 RESID 98 (N): CA 52.190 52.190 53.475 -1.285 RESID 98 (N): CB 38.980 38.980 39.149 -0.169 RESID 98 (N): H 7.940 7.940 8.612 -0.672 RESID 99 (R): N 116.590 116.590 118.974 -2.384 RESID 99 (R): HA 4.906 4.906 4.509 0.397 RESID 99 (R): C 174.680 174.680 174.701 -0.021 RESID 99 (R): CA 53.520 53.520 54.028 -0.508 RESID 99 (R): CB 29.430 29.430 30.895 -1.465 RESID 99 (R): H 7.399 7.399 7.809 -0.410 RESID 100 (V): N 120.070 120.070 123.488 -3.418 RESID 100 (V): HA 4.327 4.327 4.345 -0.018 RESID 100 (V): C 173.720 173.720 175.855 -2.135 RESID 100 (V): CA 61.390 61.390 61.794 -0.404 RESID 100 (V): CB 29.110 29.110 32.963 -3.853 RESID 100 (V): H 9.373 9.373 8.557 0.816 RESID 101 (S): N 125.790 125.790 123.278 2.512 RESID 101 (S): HA 2.919 2.919 4.580 -1.661 RESID 101 (S): CA 57.280 57.280 56.827 0.453 RESID 101 (S): H 8.973 8.973 8.316 0.657 RESID 102 (P): C 178.090 178.090 178.883 -0.793 RESID 102 (P): CA 66.350 66.350 65.552 0.798 RESID 102 (P): CB 31.800 31.800 31.525 0.275 RESID 103 (G): N 102.700 102.700 106.259 -3.559 RESID 103 (G): C 177.150 177.150 176.428 0.722 RESID 103 (G): CA 47.060 47.060 46.666 0.394 RESID 103 (G): H 8.323 8.323 8.362 -0.039 RESID 104 (D): N 122.030 122.030 122.929 -0.899 RESID 104 (D): HA 4.561 4.561 4.568 -0.007 RESID 104 (D): C 178.220 178.220 178.537 -0.317 RESID 104 (D): CA 57.240 57.240 57.623 -0.383 RESID 104 (D): CB 40.480 40.480 40.970 -0.490 RESID 104 (D): H 7.441 7.441 7.987 -0.546 RESID 105 (A): N 123.060 123.060 123.334 -0.274 RESID 105 (A): HA 3.822 3.822 4.106 -0.284 RESID 105 (A): C 178.600 178.600 179.586 -0.986 RESID 105 (A): CA 55.960 55.960 55.573 0.387 RESID 105 (A): CB 19.240 19.240 18.504 0.736 RESID 105 (A): H 8.679 8.679 8.587 0.092 RESID 106 (I): N 115.380 115.380 118.165 -2.785 RESID 106 (I): HA 3.677 3.677 3.864 -0.187 RESID 106 (I): C 177.980 177.980 178.279 -0.299 RESID 106 (I): CA 64.510 64.510 65.475 -0.965 RESID 106 (I): CB 36.770 36.770 37.509 -0.739 RESID 106 (I): H 7.525 7.525 7.924 -0.399 RESID 107 (S): N 114.190 114.190 115.719 -1.529 RESID 107 (S): HA 4.211 4.211 4.028 0.183 RESID 107 (S): C 176.550 176.550 176.975 -0.425 RESID 107 (S): CA 63.310 63.310 61.868 1.442 RESID 107 (S): CB 63.860 63.860 62.877 0.983 RESID 107 (S): H 7.823 7.823 7.472 0.351 RESID 108 (M): N 121.050 121.050 122.017 -0.967 RESID 108 (M): HA 4.034 4.034 4.346 -0.312 RESID 108 (M): C 174.960 174.960 178.316 -3.356 RESID 108 (M): CA 60.880 60.880 60.040 0.840 RESID 108 (M): H 9.214 9.214 8.779 0.435 RESID 109 (L): N 117.910 117.910 120.386 -2.476 RESID 109 (L): HA 3.839 3.839 3.989 -0.150 RESID 109 (L): C 178.280 178.280 179.237 -0.957 RESID 109 (L): CA 58.950 58.950 58.171 0.779 RESID 109 (L): H 7.973 7.973 8.823 -0.850 RESID 110 (Y): N 115.370 115.370 118.530 -3.160 RESID 110 (Y): HA 4.155 4.155 4.185 -0.030 RESID 110 (Y): C 178.640 178.640 178.371 0.269 RESID 110 (Y): CA 61.950 61.950 60.988 0.962 RESID 110 (Y): CB 38.900 38.900 37.245 1.655 RESID 110 (Y): H 7.288 7.288 8.050 -0.762 RESID 111 (V): N 120.060 120.060 119.884 0.176 RESID 111 (V): HA 3.593 3.593 3.665 -0.072 RESID 111 (V): C 178.350 178.350 177.872 0.478 RESID 111 (V): CA 66.520 66.520 66.948 -0.428 RESID 111 (V): CB 32.270 32.270 31.308 0.962 RESID 111 (V): H 8.456 8.456 8.426 0.030 RESID 112 (L): N 118.770 118.770 119.921 -1.151 RESID 112 (L): HA 4.059 4.059 3.649 0.410 RESID 112 (L): C 178.730 178.730 179.034 -0.304 RESID 112 (L): CA 58.610 58.610 58.236 0.374 RESID 112 (L): CB 40.560 40.560 41.167 -0.607 RESID 112 (L): H 8.758 8.758 8.690 0.068 RESID 113 (S): N 114.190 114.190 114.898 -0.708 RESID 113 (S): HA 4.299 4.299 4.216 0.083 RESID 113 (S): C 176.870 176.870 176.637 0.233 RESID 113 (S): CA 62.330 62.330 62.296 0.034 RESID 113 (S): CB 63.070 63.070 63.096 -0.026 RESID 113 (S): H 7.437 7.437 7.806 -0.369 RESID 114 (I): N 123.670 123.670 122.179 1.491 RESID 114 (I): HA 3.950 3.950 3.701 0.249 RESID 114 (I): C 178.540 178.540 177.713 0.827 RESID 114 (I): CA 64.430 64.430 65.365 -0.935 RESID 114 (I): CB 38.430 38.430 37.999 0.431 RESID 114 (I): H 7.482 7.482 8.422 -0.940 RESID 115 (T): N 119.290 119.290 114.259 5.031 RESID 115 (T): HA 3.925 3.925 4.156 -0.231 RESID 115 (T): C 177.240 177.240 176.460 0.780 RESID 115 (T): CA 67.550 67.550 65.596 1.954 RESID 115 (T): CB 68.280 68.280 68.455 -0.175 RESID 115 (T): H 9.013 9.013 8.464 0.549 RESID 116 (H): N 119.810 119.810 121.140 -1.330 RESID 116 (H): HA 3.936 3.936 4.578 -0.642 RESID 116 (H): C 178.130 178.130 176.586 1.544 RESID 116 (H): CA 62.540 62.540 58.054 4.486 RESID 116 (H): CB 31.640 31.640 30.234 1.406 RESID 116 (H): H 8.942 8.942 7.905 1.037 RESID 117 (R): N 121.200 121.200 120.357 0.843 RESID 117 (R): HA 4.114 4.114 4.051 0.063 RESID 117 (R): C 179.800 179.800 178.567 1.233 RESID 117 (R): CA 60.230 60.230 59.835 0.395 RESID 117 (R): CB 30.610 30.610 30.316 0.294 RESID 117 (R): H 7.455 7.455 7.931 -0.476 RESID 118 (E): N 119.840 119.840 119.926 -0.086 RESID 118 (E): HA 4.472 4.472 4.322 0.150 RESID 118 (E): C 180.390 180.390 178.771 1.619 RESID 118 (E): CA 59.340 59.340 59.154 0.186 RESID 118 (E): CB 31.400 31.400 29.025 2.375 RESID 118 (E): H 8.416 8.416 8.664 -0.248 RESID 119 (L): N 119.370 119.370 121.332 -1.962 RESID 119 (L): HA 4.123 4.123 4.183 -0.060 RESID 119 (L): C 178.920 178.920 178.592 0.328 RESID 119 (L): CA 57.450 57.450 58.153 -0.703 RESID 119 (L): CB 42.380 42.380 42.075 0.305 RESID 119 (L): H 9.099 9.099 7.719 1.380 RESID 120 (S): N 117.210 117.210 114.569 2.641 RESID 120 (S): HA 3.967 3.967 4.093 -0.126 RESID 120 (S): C 176.280 176.280 176.405 -0.125 RESID 120 (S): CA 63.140 63.140 62.498 0.641 RESID 120 (S): CB 62.600 62.600 62.768 -0.168 RESID 120 (S): H 8.267 8.267 7.934 0.333 RESID 121 (S): N 118.370 118.370 117.483 0.887 RESID 121 (S): HA 4.296 4.296 4.248 0.048 RESID 121 (S): C 177.070 177.070 176.210 0.860 RESID 121 (S): CA 61.990 61.990 61.389 0.601 RESID 121 (S): CB 62.990 62.990 63.110 -0.120 RESID 121 (S): H 7.787 7.787 7.620 0.167 RESID 122 (L): N 123.680 123.680 120.180 3.500 RESID 122 (L): HA 3.182 3.182 3.125 0.057 RESID 122 (L): C 176.810 176.810 177.783 -0.973 RESID 122 (L): CA 57.710 57.710 57.526 0.184 RESID 122 (L): H 7.920 7.920 8.101 -0.181 RESID 123 (K): N 119.980 119.980 119.291 0.689 RESID 123 (K): HA 3.602 3.602 3.744 -0.142 RESID 123 (K): C 178.330 178.330 178.969 -0.639 RESID 123 (K): CA 60.490 60.490 58.540 1.950 RESID 123 (K): CB 32.270 32.270 31.237 1.033 RESID 123 (K): H 8.237 8.237 8.252 -0.015 RESID 124 (N): N 116.180 116.180 117.363 -1.183 RESID 124 (N): HA 4.335 4.335 4.420 -0.085 RESID 124 (N): C 177.770 177.770 177.117 0.653 RESID 124 (N): CA 56.260 56.260 55.639 0.621 RESID 124 (N): CB 38.270 38.270 38.641 -0.371 RESID 124 (N): H 7.324 7.324 7.907 -0.583 RESID 125 (K): N 122.150 122.150 119.158 2.992 RESID 125 (K): HA 3.350 3.350 3.807 -0.457 RESID 125 (K): C 177.200 177.200 177.325 -0.125 RESID 125 (K): CA 56.940 56.940 58.227 -1.288 RESID 125 (K): CB 29.510 29.510 32.470 -2.960 RESID 125 (K): H 7.732 7.732 7.220 0.512 RESID 126 (I): N 118.400 118.400 120.414 -2.014 RESID 126 (I): HA 3.566 3.566 2.199 1.367 RESID 126 (I): C 177.540 177.540 176.893 0.647 RESID 126 (I): CA 66.310 66.310 64.778 1.532 RESID 126 (I): CB 37.800 37.800 37.607 0.193 RESID 126 (I): H 8.116 8.116 8.144 -0.028 RESID 127 (D): N 117.970 117.970 119.395 -1.425 RESID 127 (D): HA 4.296 4.296 4.110 0.186 RESID 127 (D): C 178.620 178.620 177.779 0.841 RESID 127 (D): CA 58.100 58.100 57.694 0.406 RESID 127 (D): CB 40.640 40.640 40.545 0.095 RESID 127 (D): H 7.191 7.191 7.869 -0.678 RESID 128 (E): N 119.560 119.560 120.083 -0.523 RESID 128 (E): HA 3.935 3.935 3.986 -0.051 RESID 128 (E): C 180.480 180.480 178.800 1.680 RESID 128 (E): CA 59.640 59.640 59.171 0.469 RESID 128 (E): CB 29.740 29.740 29.566 0.174 RESID 128 (E): H 7.245 7.245 7.443 -0.198 RESID 129 (W): N 123.190 123.190 117.867 5.323 RESID 129 (W): HA 4.580 4.580 4.600 -0.020 RESID 129 (W): C 179.350 179.350 178.090 1.260 RESID 129 (W): CA 58.610 58.610 57.176 1.434 RESID 129 (W): CB 29.980 29.980 28.912 1.068 RESID 129 (W): H 8.934 8.934 7.249 1.685 RESID 130 (K): N 118.150 118.150 121.702 -3.552 RESID 130 (K): HA 4.080 4.080 4.299 -0.219 RESID 130 (K): C 177.430 177.430 177.870 -0.440 RESID 130 (K): CA 59.080 59.080 58.691 0.389 RESID 130 (K): CB 33.380 33.380 32.244 1.136 RESID 130 (K): H 8.694 8.694 8.102 0.592 RESID 131 (K): N 116.980 116.980 117.719 -0.739 RESID 131 (K): HA 4.200 4.200 4.210 -0.010 RESID 131 (K): C 177.070 177.070 177.225 -0.155 RESID 131 (K): CA 57.370 57.370 57.576 -0.206 RESID 131 (K): CB 33.300 33.300 32.967 0.334 RESID 131 (K): H 7.432 7.432 7.536 -0.104 RESID 132 (V): N 120.920 120.920 121.384 -0.464 RESID 132 (V): HA 3.828 3.828 3.933 -0.105 RESID 132 (V): C 176.230 176.230 175.321 0.909 RESID 132 (V): CA 64.850 64.850 63.594 1.256 RESID 132 (V): CB 31.480 31.480 31.671 -0.191 RESID 132 (V): H 7.242 7.242 7.381 -0.139 RESID 133 (K): N 128.310 128.310 127.760 0.550 RESID 133 (K): HA 4.469 4.469 4.673 -0.204 RESID 133 (K): C 175.720 175.720 175.595 0.125 RESID 133 (K): CA 55.360 55.360 53.734 1.626 RESID 133 (K): CB 34.720 34.720 34.159 0.561 RESID 133 (K): H 8.297 8.297 8.447 -0.150 RESID 134 (A): N 123.150 123.150 123.487 -0.337 RESID 134 (A): HA 4.317 4.317 4.838 -0.521 RESID 134 (A): C 178.010 178.010 177.371 0.639 RESID 134 (A): CA 52.450 52.450 52.592 -0.142 RESID 134 (A): CB 19.480 19.480 17.928 1.552 RESID 134 (A): H 8.215 8.215 8.276 -0.061 RESID 135 (S): N 114.370 114.370 120.795 -6.425 RESID 135 (S): HA 4.698 4.698 4.620 0.078 RESID 135 (S): C 175.360 175.360 175.510 -0.150 RESID 135 (S): CA 57.670 57.670 57.042 0.628 RESID 135 (S): CB 65.200 65.200 64.998 0.202 RESID 135 (S): H 8.192 8.192 7.761 0.431 RESID 136 (E): N 122.860 122.860 122.073 0.787 RESID 136 (E): C 176.560 176.560 176.583 -0.023 RESID 136 (E): CA 58.390 58.390 58.794 -0.404 RESID 136 (E): CB 29.580 29.580 29.476 0.104 RESID 136 (E): H 8.856 8.856 8.953 -0.097 RESID 137 (D): N 118.310 118.310 117.283 1.027 RESID 137 (D): HA 4.525 4.525 4.654 -0.129 RESID 137 (D): C 176.900 176.900 176.803 0.097 RESID 137 (D): CA 54.290 54.290 54.193 0.097 RESID 137 (D): CB 40.480 40.480 40.948 -0.468 RESID 137 (D): H 8.138 8.138 8.125 0.013 RESID 138 (G): N 108.170 108.170 108.834 -0.664 RESID 138 (G): C 174.940 174.940 174.704 0.236 RESID 138 (G): CA 45.560 45.560 44.902 0.658 RESID 138 (G): H 8.027 8.027 7.950 0.077 RESID 139 (T): N 117.720 117.720 116.480 1.240 RESID 139 (T): HA 4.135 4.135 4.240 -0.105 RESID 139 (T): C 174.380 174.380 174.955 -0.575 RESID 139 (T): CA 64.600 64.600 63.498 1.103 RESID 139 (T): CB 69.550 69.550 69.246 0.304 RESID 139 (T): H 8.009 8.009 7.546 0.463 RESID 140 (K): N 125.620 125.620 125.682 -0.062 RESID 140 (K): HA 4.642 4.642 4.388 0.254 RESID 140 (K): C 177.190 177.190 175.785 1.405 RESID 140 (K): CA 55.230 55.230 55.494 -0.264 RESID 140 (K): CB 35.030 35.030 33.244 1.786 RESID 140 (K): H 8.477 8.477 8.481 -0.004 RESID 141 (V): N 116.850 116.850 116.262 0.588 RESID 141 (V): HA 3.924 3.924 4.622 -0.698 RESID 141 (V): C 175.620 175.620 176.101 -0.481 RESID 141 (V): CA 62.590 62.590 60.527 2.063 RESID 141 (V): H 7.985 7.985 8.142 -0.157 RESID 142 (I): N 123.310 123.310 127.932 -4.622 RESID 142 (I): HA 3.865 3.865 4.229 -0.364 RESID 142 (I): C 175.660 175.660 175.909 -0.249 RESID 142 (I): CA 62.330 62.330 60.908 1.422 RESID 142 (I): H 8.395 8.395 8.383 0.012 RESID 143 (Q): N 126.470 126.470 126.888 -0.418 RESID 143 (Q): HA 4.395 4.395 4.361 0.034 RESID 143 (Q): C 176.640 176.640 175.584 1.056 RESID 143 (Q): CA 57.280 57.280 57.097 0.183 RESID 143 (Q): CB 31.010 31.010 29.890 1.120 RESID 143 (Q): H 9.309 9.309 8.038 1.271 RESID 144 (N): N 112.670 112.670 117.264 -4.594 RESID 144 (N): HA 4.832 4.832 5.208 -0.376 RESID 144 (N): C 174.980 174.980 175.791 -0.811 RESID 144 (N): CA 52.450 52.450 51.401 1.049 RESID 144 (N): CB 40.720 40.720 41.266 -0.546 RESID 144 (N): H 7.606 7.606 7.654 -0.048 RESID 145 (I): N 109.260 109.260 123.831 -14.571 RESID 145 (I): HA 3.993 3.993 3.844 0.149 RESID 145 (I): C 175.850 175.850 176.924 -1.074 RESID 145 (I): CA 64.080 64.080 63.866 0.214 RESID 145 (I): CB 35.110 35.110 38.311 -3.201 RESID 145 (I): H 7.717 7.717 8.265 -0.548 RESID 146 (K): N 118.050 118.050 120.215 -2.165 RESID 146 (K): HA 3.994 3.994 4.399 -0.405 RESID 146 (K): C 176.360 176.360 175.427 0.933 RESID 146 (K): CA 57.150 57.150 56.141 1.009 RESID 146 (K): CB 31.010 31.010 31.119 -0.108 RESID 146 (K): H 8.012 8.012 7.945 0.067 RESID 147 (D): N 122.790 122.790 120.614 2.176 RESID 147 (D): HA 4.306 4.306 4.731 -0.425 RESID 147 (D): C 176.450 176.450 175.768 0.682 RESID 147 (D): CA 55.230 55.230 52.911 2.319 RESID 147 (D): CB 44.120 44.120 44.028 0.092 RESID 147 (D): H 7.182 7.182 7.585 -0.403 RESID 148 (D): N 128.410 128.410 124.626 3.784 RESID 148 (D): HA 4.451 4.451 4.289 0.162 RESID 148 (D): C 177.980 177.980 178.044 -0.064 RESID 148 (D): CA 57.750 57.750 57.790 -0.040 RESID 148 (D): CB 41.120 41.120 41.079 0.041 RESID 148 (D): H 8.927 8.927 8.725 0.202 RESID 149 (R): N 117.420 117.420 116.781 0.639 RESID 149 (R): HA 4.162 4.162 4.124 0.038 RESID 149 (R): C 177.710 177.710 178.203 -0.493 RESID 149 (R): CA 58.690 58.690 57.672 1.018 RESID 149 (R): H 9.733 9.733 7.666 2.067 RESID 150 (T): N 107.520 107.520 116.889 -9.369 RESID 150 (T): HA 4.094 4.094 3.880 0.214 RESID 150 (T): C 177.170 177.170 176.656 0.514 RESID 150 (T): CA 62.160 62.160 66.517 -4.357 RESID 150 (T): CB 69.940 69.940 68.216 1.724 RESID 150 (T): H 7.688 7.688 7.605 0.083 RESID 151 (N): N 121.660 121.660 120.652 1.008 RESID 151 (N): HA 4.522 4.522 4.578 -0.056 RESID 151 (N): C 177.520 177.520 177.467 0.053 RESID 151 (N): CA 57.620 57.620 56.446 1.174 RESID 151 (N): CB 38.350 38.350 37.731 0.619 RESID 151 (N): H 8.717 8.717 8.763 -0.046 RESID 152 (T): N 112.410 112.410 116.005 -3.595 RESID 152 (T): HA 3.988 3.988 4.104 -0.116 RESID 152 (T): C 177.340 177.340 176.256 1.084 RESID 152 (T): CA 65.410 65.410 66.851 -1.441 RESID 152 (T): CB 68.280 68.280 68.332 -0.052 RESID 152 (T): H 7.823 7.823 8.317 -0.494 RESID 153 (W): N 124.340 124.340 123.943 0.397 RESID 153 (W): HA 4.267 4.267 4.392 -0.125 RESID 153 (W): CA 63.010 63.010 61.322 1.688 RESID 153 (W): H 8.072 8.072 7.637 0.435 RESID 154 (F): N 118.820 118.820 119.005 -0.185 RESID 154 (F): HA 4.238 4.238 3.860 0.378 RESID 154 (F): C 178.960 178.960 178.080 0.880 RESID 154 (F): CA 64.680 64.680 62.775 1.905 RESID 154 (F): H 7.802 7.802 8.465 -0.663 RESID 155 (V): N 124.010 124.010 115.219 8.791 RESID 155 (V): HA 4.605 4.605 4.171 0.434 RESID 155 (V): C 180.440 180.440 177.518 2.922 RESID 155 (V): CA 66.270 66.270 65.064 1.206 RESID 155 (V): H 8.699 8.699 8.735 -0.036 RESID 156 (A): N 121.800 121.800 121.280 0.520 RESID 156 (A): HA 4.156 4.156 4.020 0.136 RESID 156 (A): C 178.070 178.070 179.005 -0.935 RESID 156 (A): CA 54.200 54.200 54.179 0.021 RESID 156 (A): CB 18.210 18.210 18.598 -0.388 RESID 156 (A): H 7.984 7.984 7.307 0.677 RESID 157 (H): N 113.440 113.440 114.326 -0.886 RESID 157 (H): HA 4.685 4.685 4.259 0.426 RESID 157 (H): C 173.010 173.010 175.946 -2.936 RESID 157 (H): CA 56.900 56.900 57.077 -0.177 RESID 157 (H): CB 28.210 28.210 30.564 -2.354 RESID 157 (H): H 7.391 7.391 7.911 -0.520 RESID 158 (G): N 104.180 104.180 105.678 -1.498 RESID 158 (G): C 174.420 174.420 174.109 0.311 RESID 158 (G): CA 46.030 46.030 44.849 1.181 RESID 158 (G): H 7.648 7.648 7.832 -0.184 RESID 159 (F): N 118.540 118.540 122.514 -3.974 RESID 159 (F): HA 4.599 4.599 4.551 0.048 RESID 159 (F): C 175.080 175.080 175.693 -0.613 RESID 159 (F): CA 57.750 57.750 58.416 -0.666 RESID 159 (F): CB 40.400 40.400 38.576 1.824 RESID 159 (F): H 8.313 8.313 8.543 -0.230 RESID 160 (K): N 120.730 120.730 126.012 -5.282 RESID 160 (K): HA 4.686 4.686 4.434 0.252 RESID 160 (K): C 178.230 178.230 177.353 0.877 RESID 160 (K): CA 55.060 55.060 56.044 -0.984 RESID 160 (K): CB 33.530 33.530 32.837 0.693 RESID 160 (K): H 9.017 9.017 8.060 0.957 RESID 161 (V): N 124.990 124.990 122.662 2.328 RESID 161 (V): HA 3.468 3.468 3.831 -0.363 RESID 161 (V): C 178.090 178.090 176.584 1.506 RESID 161 (V): CA 67.460 67.460 64.673 2.787 RESID 161 (V): CB 31.320 31.320 31.597 -0.277 RESID 161 (V): H 8.701 8.701 8.719 -0.018 RESID 162 (A): N 118.140 118.140 118.865 -0.725 RESID 162 (A): HA 4.194 4.194 4.277 -0.083 RESID 162 (A): C 178.640 178.640 178.514 0.126 RESID 162 (A): CA 54.250 54.250 53.434 0.816 RESID 162 (A): CB 19.160 19.160 18.964 0.196 RESID 162 (A): H 8.482 8.482 7.836 0.646 RESID 163 (E): N 115.120 115.120 117.353 -2.233 RESID 163 (E): HA 4.454 4.454 4.370 0.084 RESID 163 (E): C 176.110 176.110 176.710 -0.600 RESID 163 (E): CA 55.570 55.570 57.343 -1.773 RESID 163 (E): CB 30.690 30.690 30.993 -0.303 RESID 163 (E): H 7.622 7.622 7.815 -0.193 RESID 164 (L): N 121.040 121.040 117.147 3.893 RESID 164 (L): HA 5.020 5.020 4.866 0.154 RESID 164 (L): C 177.940 177.940 175.794 2.146 RESID 164 (L): CA 54.160 54.160 54.414 -0.254 RESID 164 (L): CB 42.850 42.850 42.334 0.516 RESID 164 (L): H 7.340 7.340 7.761 -0.421 RESID 165 (N): N 120.320 120.320 119.646 0.674 RESID 165 (N): HA 4.587 4.587 4.731 -0.144 RESID 165 (N): C 176.750 176.750 174.716 2.034 RESID 165 (N): CA 52.190 52.190 51.920 0.270 RESID 165 (N): CB 39.690 39.690 40.705 -1.015 RESID 165 (N): H 8.419 8.419 8.473 -0.054 RESID 166 (D): N 120.010 120.010 122.040 -2.030 RESID 166 (D): HA 4.435 4.435 4.390 0.045 RESID 166 (D): C 175.620 175.620 174.984 0.636 RESID 166 (D): CA 53.350 53.350 55.380 -2.030 RESID 166 (D): CB 38.900 38.900 41.342 -2.442 RESID 166 (D): H 8.299 8.299 8.444 -0.145 RESID 167 (V): N 121.580 121.580 124.956 -3.376 RESID 167 (V): HA 4.220 4.220 4.318 -0.098 RESID 167 (V): C 175.530 175.530 173.736 1.794 RESID 167 (V): CA 61.520 61.520 61.086 0.434 RESID 167 (V): CB 33.930 33.930 35.572 -1.643 RESID 167 (V): H 7.361 7.361 7.951 -0.590 RESID 168 (T): N 116.400 116.400 120.360 -3.960 RESID 168 (T): HA 4.816 4.816 5.099 -0.283 RESID 168 (T): C 175.570 175.570 175.816 -0.246 RESID 168 (T): CA 61.430 61.430 62.206 -0.776 RESID 168 (T): CB 70.970 70.970 69.824 1.146 RESID 168 (T): H 8.142 8.142 8.345 -0.203 RESID 169 (L): N 118.800 118.800 125.934 -7.134 RESID 169 (L): HA 3.944 3.944 4.224 -0.280 RESID 169 (L): C 179.070 179.070 178.762 0.308 RESID 169 (L): CA 58.440 58.440 57.507 0.933 RESID 169 (L): CB 41.120 41.120 40.712 0.408 RESID 169 (L): H 8.237 8.237 8.938 -0.701 RESID 170 (E): N 116.560 116.560 119.847 -3.287 RESID 170 (E): HA 4.010 4.010 3.911 0.099 RESID 170 (E): C 178.900 178.900 178.041 0.859 RESID 170 (E): CA 59.810 59.810 59.704 0.106 RESID 170 (E): CB 29.510 29.510 28.934 0.576 RESID 170 (E): H 8.474 8.474 8.491 -0.017 RESID 171 (K): N 120.690 120.690 119.845 0.845 RESID 171 (K): HA 4.136 4.136 4.122 0.014 RESID 171 (K): C 178.920 178.920 178.723 0.197 RESID 171 (K): CA 59.080 59.080 59.267 -0.187 RESID 171 (K): H 7.684 7.684 7.811 -0.127 RESID 172 (L): N 118.480 118.480 120.769 -2.289 RESID 172 (L): HA 3.951 3.951 3.999 -0.048 RESID 172 (L): C 177.940 177.940 178.340 -0.400 RESID 172 (L): CA 58.520 58.520 58.044 0.476 RESID 172 (L): CB 41.830 41.830 41.710 0.120 RESID 172 (L): H 8.138 8.138 8.203 -0.065 RESID 173 (A): N 118.900 118.900 119.470 -0.570 RESID 173 (A): HA 3.817 3.817 4.046 -0.229 RESID 173 (A): C 180.050 180.050 179.651 0.399 RESID 173 (A): CA 55.870 55.870 55.409 0.461 RESID 173 (A): CB 18.610 18.610 18.192 0.418 RESID 173 (A): H 8.739 8.739 8.651 0.088 RESID 174 (T): N 113.320 113.320 116.110 -2.790 RESID 174 (T): HA 3.968 3.968 4.042 -0.074 RESID 174 (T): C 176.300 176.300 176.628 -0.328 RESID 174 (T): CA 67.080 67.080 66.584 0.496 RESID 174 (T): CB 69.390 69.390 68.818 0.572 RESID 174 (T): H 7.603 7.603 7.564 0.039 RESID 175 (V): N 119.380 119.380 122.122 -2.742 RESID 175 (V): HA 3.965 3.965 3.902 0.063 RESID 175 (V): C 177.960 177.960 177.271 0.689 RESID 175 (V): CA 66.010 66.010 65.454 0.556 RESID 175 (V): CB 31.560 31.560 31.558 0.002 RESID 175 (V): H 7.558 7.558 8.032 -0.474 RESID 176 (V): N 119.720 119.720 120.681 -0.961 RESID 176 (V): HA 3.529 3.529 3.732 -0.203 RESID 176 (V): C 178.030 178.030 176.812 1.218 RESID 176 (V): CA 67.980 67.980 65.897 2.083 RESID 176 (V): CB 31.010 31.010 32.084 -1.075 RESID 176 (V): H 8.583 8.583 8.651 -0.068 RESID 177 (N): N 117.380 117.380 118.183 -0.803 RESID 177 (N): HA 4.364 4.364 4.472 -0.108 RESID 177 (N): C 178.070 178.070 177.261 0.809 RESID 177 (N): CA 57.030 57.030 56.572 0.458 RESID 177 (N): CB 38.820 38.820 38.629 0.191 RESID 177 (N): H 8.386 8.386 8.386 0.000 RESID 178 (E): N 118.920 118.920 121.166 -2.246 RESID 178 (E): HA 3.962 3.962 4.149 -0.187 RESID 178 (E): C 177.660 177.660 179.020 -1.360 RESID 178 (E): CA 59.340 59.340 58.989 0.351 RESID 178 (E): CB 29.660 29.660 29.406 0.254 RESID 178 (E): H 7.940 7.940 7.849 0.091 RESID 179 (L): N 118.680 118.680 118.778 -0.098 RESID 179 (L): HA 4.425 4.425 4.230 0.195 RESID 179 (L): C 178.540 178.540 179.430 -0.890 RESID 179 (L): CA 58.390 58.390 57.498 0.891 RESID 179 (L): CB 43.170 43.170 41.963 1.207 RESID 179 (L): H 7.505 7.505 7.721 -0.216 RESID 180 (V): N 114.380 114.380 111.950 2.430 RESID 180 (V): HA 3.788 3.788 3.684 0.104 RESID 180 (V): C 176.770 176.770 176.422 0.348 RESID 180 (V): CA 66.350 66.350 64.189 2.161 RESID 180 (V): CB 31.950 31.950 31.596 0.354 RESID 180 (V): H 8.500 8.500 7.717 0.783 RESID 181 (S): N 111.600 111.600 112.894 -1.294 RESID 181 (S): HA 4.649 4.649 4.544 0.105 RESID 181 (S): C 172.870 172.870 174.130 -1.260 RESID 181 (S): CA 57.410 57.410 58.691 -1.281 RESID 181 (S): CB 63.940 63.940 63.142 0.798 RESID 181 (S): H 7.719 7.719 7.543 0.176 RESID 182 (H): N 124.590 124.590 119.640 4.950 RESID 182 (H): HA 4.144 4.144 4.543 -0.399 RESID 182 (H): C 177.890 177.890 176.130 1.760 RESID 182 (H): CA 59.040 59.040 55.081 3.959 RESID 182 (H): CB 31.950 31.950 30.178 1.772 RESID 182 (H): H 7.181 7.181 7.306 -0.125 RESID 183 (K): N 127.600 127.600 123.301 4.299 RESID 183 (K): HA 4.001 4.001 3.985 0.016 RESID 183 (K): C 179.450 179.450 178.582 0.868 RESID 183 (K): CA 60.230 60.230 59.908 0.321 RESID 183 (K): CB 32.190 32.190 32.217 -0.027 RESID 183 (K): H 8.602 8.602 8.842 -0.240 RESID 184 (D): N 123.690 123.690 119.799 3.891 RESID 184 (D): HA 4.868 4.868 4.658 0.210 RESID 184 (D): C 178.600 178.600 177.868 0.732 RESID 184 (D): CA 58.570 58.570 57.156 1.414 RESID 184 (D): CB 41.510 41.510 41.408 0.102 RESID 184 (D): H 10.904 10.904 8.189 2.715 RESID 185 (M): N 122.140 122.140 120.220 1.920 RESID 185 (M): HA 4.139 4.139 4.111 0.028 RESID 185 (M): C 177.810 177.810 177.614 0.196 RESID 185 (M): CA 58.480 58.480 57.283 1.197 RESID 185 (M): CB 34.480 34.480 31.846 2.635 RESID 185 (M): H 7.424 7.424 7.328 0.096 RESID 186 (I): N 119.110 119.110 119.914 -0.804 RESID 186 (I): HA 3.628 3.628 3.641 -0.013 RESID 186 (I): C 178.010 178.010 178.027 -0.017 RESID 186 (I): CA 64.850 64.850 65.615 -0.765 RESID 186 (I): H 8.262 8.262 8.272 -0.010 RESID 187 (Y): N 119.020 119.020 121.158 -2.138 RESID 187 (Y): HA 4.115 4.115 4.151 -0.036 RESID 187 (Y): C 178.810 178.810 177.531 1.279 RESID 187 (Y): CA 62.240 62.240 61.659 0.581 RESID 187 (Y): CB 45.770 45.770 38.291 7.479 RESID 187 (Y): H 7.768 7.768 7.739 0.029 RESID 188 (I): N 118.750 118.750 120.059 -1.309 RESID 188 (I): HA 3.418 3.418 3.345 0.073 RESID 188 (I): C 176.920 176.920 177.822 -0.902 RESID 188 (I): CA 65.710 65.710 64.434 1.276 RESID 188 (I): CB 37.800 37.800 37.585 0.215 RESID 188 (I): H 8.217 8.217 8.374 -0.157 RESID 189 (N): N 118.890 118.890 119.185 -0.295 RESID 189 (N): HA 4.306 4.306 4.357 -0.051 RESID 189 (N): C 178.600 178.600 177.019 1.581 RESID 189 (N): CA 56.900 56.900 56.889 0.011 RESID 189 (N): CB 38.190 38.190 38.621 -0.431 RESID 189 (N): H 8.401 8.401 8.535 -0.134 RESID 190 (D): N 119.770 119.770 120.856 -1.086 RESID 190 (D): HA 4.326 4.326 4.363 -0.037 RESID 190 (D): C 178.450 178.450 177.846 0.604 RESID 190 (D): CA 57.670 57.670 57.650 0.020 RESID 190 (D): CB 41.120 41.120 41.008 0.112 RESID 190 (D): H 8.351 8.351 8.169 0.182 RESID 191 (A): N 121.840 121.840 122.255 -0.415 RESID 191 (A): HA 3.943 3.943 3.946 -0.003 RESID 191 (A): C 180.120 180.120 179.840 0.280 RESID 191 (A): CA 54.800 54.800 54.869 -0.069 RESID 191 (A): CB 18.530 18.530 18.200 0.330 RESID 191 (A): H 7.883 7.883 7.935 -0.052 RESID 192 (M): N 115.660 115.660 118.102 -2.442 RESID 192 (M): HA 4.329 4.329 4.059 0.270 RESID 192 (M): C 178.330 178.330 178.165 0.165 RESID 192 (M): CA 56.470 56.470 58.153 -1.683 RESID 192 (M): H 8.235 8.235 8.463 -0.228 RESID 193 (K): N 120.910 120.910 119.708 1.202 RESID 193 (K): HA 4.034 4.034 3.864 0.170 RESID 193 (K): C 178.200 178.200 178.833 -0.633 RESID 193 (K): CA 59.850 59.850 59.578 0.272 RESID 193 (K): CB 32.590 32.590 31.949 0.641 RESID 193 (K): H 7.642 7.642 8.171 -0.529 RESID 194 (Q): N 116.010 116.010 118.711 -2.701 RESID 194 (Q): HA 4.190 4.190 4.105 0.085 RESID 194 (Q): C 177.150 177.150 178.316 -1.166 RESID 194 (Q): CA 58.010 58.010 59.225 -1.216 RESID 194 (Q): CB 29.190 29.190 28.394 0.796 RESID 194 (Q): H 7.899 7.899 8.246 -0.347 RESID 195 (N): N 117.220 117.220 118.072 -0.852 RESID 195 (N): HA 4.696 4.696 4.215 0.481 RESID 195 (N): C 175.920 175.920 177.368 -1.448 RESID 195 (N): CA 54.970 54.970 55.740 -0.770 RESID 195 (N): H 7.806 7.806 7.896 -0.090 RESID 196 (V): N 119.950 119.950 115.961 3.989 RESID 196 (V): HA 3.704 3.704 3.836 -0.132 RESID 196 (V): CA 65.030 65.030 65.197 -0.167 RESID 196 (V): H 7.987 7.987 8.192 -0.205 RESID 197 (D): N 121.220 121.220 122.298 -1.078 RESID 197 (D): HA 4.487 4.487 4.247 0.239 RESID 197 (D): C 177.240 177.240 178.252 -1.012 RESID 197 (D): CA 56.210 56.210 58.215 -2.005 RESID 197 (D): CB 40.800 40.800 40.090 0.710 RESID 197 (D): H 8.306 8.306 8.270 0.036 RESID 198 (K): N 118.860 118.860 120.816 -1.956 RESID 198 (K): HA 4.228 4.228 4.011 0.217 RESID 198 (K): C 177.300 177.300 179.301 -2.001 RESID 198 (K): CA 57.540 57.540 59.644 -2.104 RESID 198 (K): CB 33.060 33.060 32.510 0.550 RESID 198 (K): H 7.739 7.739 7.748 -0.009 RESID 199 (W): N 120.960 120.960 117.798 3.162 RESID 199 (W): HA 4.823 4.823 4.762 0.061 RESID 199 (W): C 177.450 177.450 179.026 -1.576 RESID 199 (W): CA 57.800 57.800 58.182 -0.382 RESID 199 (W): CB 30.060 30.060 28.956 1.104 RESID 199 (W): H 7.947 7.947 8.647 -0.700 RESID 200 (T): N 113.940 113.940 117.222 -3.282 RESID 200 (T): HA 4.449 4.449 4.413 0.036 RESID 200 (T): C 175.700 175.700 177.011 -1.311 RESID 200 (T): CA 62.930 62.930 66.366 -3.436 RESID 200 (T): CB 70.730 70.730 68.265 2.465 RESID 200 (T): H 8.231 8.231 8.272 -0.041 RESID 201 (K): N 123.250 123.250 121.823 1.427 RESID 201 (K): HA 3.885 3.885 4.125 -0.240 RESID 201 (K): C 178.170 178.170 178.917 -0.747 RESID 201 (K): CA 59.040 59.040 60.003 -0.963 RESID 201 (K): CB 32.980 32.980 32.307 0.673 RESID 201 (K): H 8.309 8.309 8.488 -0.179 RESID 202 (E): N 119.370 119.370 120.273 -0.903 RESID 202 (E): HA 4.078 4.078 4.143 -0.065 RESID 202 (E): C 178.770 178.770 178.675 0.095 RESID 202 (E): CA 59.290 59.290 59.506 -0.216 RESID 202 (E): CB 29.660 29.660 29.961 -0.301 RESID 202 (E): H 8.503 8.503 8.498 0.005 RESID 203 (E): N 121.080 121.080 118.628 2.452 RESID 203 (E): HA 4.075 4.075 4.069 0.006 RESID 203 (E): C 178.320 178.320 178.903 -0.583 RESID 203 (E): CA 59.080 59.080 59.155 -0.075 RESID 203 (E): CB 30.060 30.060 29.035 1.025 RESID 203 (E): H 8.108 8.108 8.422 -0.314 RESID 204 (S): N 115.190 115.190 116.587 -1.397 RESID 204 (S): HA 4.060 4.060 4.116 -0.056 RESID 204 (S): C 176.710 176.710 176.676 0.034 RESID 204 (S): CA 61.730 61.730 62.124 -0.394 RESID 204 (S): CB 64.490 64.490 63.100 1.390 RESID 204 (S): H 8.190 8.190 8.430 -0.240 RESID 205 (E): N 122.020 122.020 121.302 0.718 RESID 205 (E): HA 4.070 4.070 4.109 -0.039 RESID 205 (E): C 178.430 178.430 178.489 -0.059 RESID 205 (E): CA 58.570 58.570 58.646 -0.076 RESID 205 (E): CB 29.660 29.660 29.712 -0.052 RESID 205 (E): H 8.032 8.032 7.785 0.247 RESID 206 (R): N 120.800 120.800 120.955 -0.155 RESID 206 (R): HA 4.032 4.032 4.042 -0.010 RESID 206 (R): C 178.490 178.490 178.562 -0.072 RESID 206 (R): CA 59.160 59.160 59.581 -0.421 RESID 206 (R): CB 30.690 30.690 30.140 0.550 RESID 206 (R): H 7.862 7.862 8.189 -0.327 RESID 207 (L): N 119.620 119.620 118.804 0.816 RESID 207 (L): HA 4.039 4.039 4.189 -0.150 RESID 207 (L): C 179.010 179.010 178.899 0.111 RESID 207 (L): CA 57.500 57.500 57.690 -0.190 RESID 207 (L): CB 41.910 41.910 40.953 0.957 RESID 207 (L): H 8.038 8.038 8.520 -0.482 RESID 208 (A): N 122.280 122.280 122.151 0.129 RESID 208 (A): HA 4.027 4.027 4.028 -0.001 RESID 208 (A): C 179.450 179.450 179.803 -0.353 RESID 208 (A): CA 54.800 54.800 55.018 -0.218 RESID 208 (A): CB 18.690 18.690 18.300 0.390 RESID 208 (A): H 7.922 7.922 7.790 0.132 RESID 209 (M): N 117.230 117.230 118.949 -1.719 RESID 209 (M): HA 4.240 4.240 4.127 0.113 RESID 209 (M): C 178.130 178.130 178.047 0.083 RESID 209 (M): CA 57.750 57.750 58.798 -1.048 RESID 209 (M): CB 32.590 32.590 32.844 -0.254 RESID 209 (M): H 7.856 7.856 8.353 -0.497 RESID 210 (M): N 118.960 118.960 119.728 -0.768 RESID 210 (M): HA 4.193 4.193 4.103 0.090 RESID 210 (M): C 177.680 177.680 177.742 -0.062 RESID 210 (M): CA 57.580 57.580 59.079 -1.499 RESID 210 (M): CB 32.820 32.820 32.691 0.129 RESID 210 (M): H 7.921 7.921 8.438 -0.517 RESID 211 (A): N 122.780 122.780 119.727 3.053 RESID 211 (A): HA 4.197 4.197 4.078 0.119 RESID 211 (A): C 178.820 178.820 178.742 0.078 RESID 211 (A): CA 53.860 53.860 54.379 -0.519 RESID 211 (A): CB 19.080 19.080 18.423 0.657 RESID 211 (A): H 7.941 7.941 8.166 -0.225 RESID 212 (E): N 118.610 118.610 117.465 1.145 RESID 212 (E): HA 4.150 4.150 4.164 -0.014 RESID 212 (E): C 177.620 177.620 178.604 -0.984 RESID 212 (E): CA 57.970 57.970 58.292 -0.322 RESID 212 (E): CB 29.980 29.980 29.700 0.280 RESID 212 (E): H 8.036 8.036 7.624 0.412 RESID 213 (Q): N 118.890 118.890 118.543 0.347 RESID 213 (Q): HA 4.246 4.246 4.192 0.054 RESID 213 (Q): C 177.300 177.300 177.253 0.047 RESID 213 (Q): CA 57.030 57.030 57.589 -0.559 RESID 213 (Q): CB 29.350 29.350 30.277 -0.927 RESID 213 (Q): H 8.102 8.102 8.153 -0.051 RESID 214 (G): N 108.550 108.550 107.999 0.551 RESID 214 (G): C 174.660 174.660 173.305 1.355 RESID 214 (G): CA 46.030 46.030 44.847 1.183 RESID 214 (G): H 8.149 8.149 8.087 0.062 RESID 215 (I): N 119.390 119.390 123.103 -3.713 RESID 215 (I): HA 4.088 4.088 3.939 0.149 RESID 215 (I): C 176.790 176.790 176.552 0.238 RESID 215 (I): CA 62.070 62.070 61.755 0.315 RESID 215 (I): CB 38.590 38.590 37.961 0.629 RESID 215 (I): H 7.821 7.821 8.223 -0.402 RESID 216 (S): N 118.090 118.090 122.736 -4.646 RESID 216 (S): HA 4.442 4.442 4.539 -0.097 RESID 216 (S): C 175.400 175.400 174.671 0.729 RESID 216 (S): CA 58.990 58.990 58.011 0.979 RESID 216 (S): CB 64.180 64.180 64.596 -0.416 RESID 216 (S): H 8.249 8.249 8.313 -0.064 RESID 217 (G): N 110.740 110.740 109.644 1.096 RESID 217 (G): C 174.130 174.130 173.574 0.556 RESID 217 (G): CA 45.650 45.650 44.617 1.033 RESID 217 (G): H 8.291 8.291 8.275 0.016 RESID 218 (A): N 123.590 123.590 126.330 -2.740 RESID 218 (A): HA 4.295 4.295 4.404 -0.109 RESID 218 (A): C 178.000 178.000 176.180 1.820 RESID 218 (A): CA 52.920 52.920 51.808 1.112 RESID 218 (A): CB 19.400 19.400 19.573 -0.173 RESID 218 (A): H 8.077 8.077 8.432 -0.355 RESID 219 (K): N 120.070 120.070 124.973 -4.903 RESID 219 (K): HA 4.355 4.355 4.648 -0.293 RESID 219 (K): C 176.920 176.920 176.027 0.893 RESID 219 (K): CA 56.470 56.470 55.735 0.735 RESID 219 (K): CB 31.010 31.010 35.055 -4.045 RESID 219 (K): H 8.223 8.223 8.296 -0.073 RESID 220 (G): N 109.790 109.790 112.466 -2.676 RESID 220 (G): C 174.360 174.360 172.633 1.727 RESID 220 (G): CA 45.650 45.650 44.940 0.710 RESID 220 (G): H 8.447 8.447 8.303 0.144 RESID 221 (K): N 120.320 120.320 118.457 1.863 RESID 221 (K): HA 4.353 4.353 4.671 -0.318 RESID 221 (K): C 176.450 176.450 175.878 0.572 RESID 221 (K): CA 56.470 56.470 54.891 1.579 RESID 221 (K): CB 33.530 33.530 33.743 -0.213 RESID 221 (K): H 8.116 8.116 8.439 -0.323 RESID 222 (K): N 123.860 123.860 121.615 2.245 RESID 222 (K): HA 4.346 4.346 4.194 0.152 RESID 222 (K): C 175.320 175.320 175.159 0.161 RESID 222 (K): CA 56.430 56.430 57.215 -0.785 RESID 222 (K): CB 33.450 33.450 33.289 0.161 RESID 222 (K): H 8.419 8.419 8.422 -0.003 N HA C CA CB H RESID 3 (G): 0.813 ----- 1.790 1.601 ----- -0.545 RESID 4 (I): -1.083 -0.123 1.914 0.436 -0.777 -0.222 RESID 5 (E): -3.075 -0.308 0.748 1.418 2.870 -0.103 RESID 6 (G): -1.186 ----- -0.475 0.801 ----- -0.234 RESID 7 (C): -1.586 ----- ----- ----- ----- 0.045 RESID 8 (T): -4.277 -0.051 ----- ----- ----- 0.025 RESID 9 (E): -4.358 ----- ----- ----- ----- 0.097 RESID 10 (D): 0.247 -0.180 ----- ----- ----- -0.297 RESID 11 (E): -0.042 0.106 ----- ----- ----- -0.516 RESID 12 (K): 4.006 0.346 1.085 ----- ----- -0.119 RESID 13 (R): 1.501 -0.009 -0.632 0.544 0.495 0.037 RESID 14 (D): -1.503 0.014 0.921 -0.095 0.178 -0.303 RESID 15 (S): 1.114 0.163 0.657 0.636 1.225 0.157 RESID 16 (V): -2.241 -0.024 1.201 0.604 ----- -0.261 RESID 17 (V): -3.944 -0.427 1.602 2.984 -2.398 0.283 RESID 18 (E): 1.417 -0.259 1.694 1.524 -0.732 -0.247 RESID 19 (G): 0.613 ----- 0.913 0.976 ----- -0.219 RESID 20 (A): -6.811 -0.488 1.632 1.268 -0.637 -0.285 RESID 21 (T): -3.300 -0.154 0.702 1.202 -0.394 -0.174 RESID 22 (S): -2.943 -0.209 0.811 0.365 2.409 -0.386 RESID 23 (V): -2.084 -0.007 0.205 0.448 1.303 0.090 RESID 24 (E): -1.014 0.228 0.422 -0.140 2.060 -0.376 RESID 25 (A): -1.331 0.058 0.037 0.565 -0.274 -0.258 RESID 26 (S): 5.023 0.066 -0.806 -0.233 1.746 -0.122 RESID 27 (L): 1.124 0.127 -0.855 1.829 -0.205 0.593 RESID 28 (K): -2.759 -0.238 -0.313 2.024 0.623 0.153 RESID 29 (E): -0.294 -0.012 1.019 0.226 ----- -0.909 RESID 30 (Q): 1.012 -0.130 -0.412 1.361 0.949 0.600 RESID 31 (I): -2.308 -0.021 -0.066 0.628 -7.126 0.638 RESID 32 (D): -1.546 -0.119 -0.391 0.284 0.754 -0.105 RESID 33 (W): -1.454 -0.261 1.503 1.807 ----- 0.310 RESID 34 (L): -0.567 -0.139 0.426 0.650 ----- 1.005 RESID 35 (A): -1.557 0.019 1.059 0.040 0.520 0.249 RESID 36 (E): -2.178 0.177 -1.128 0.102 -0.081 -0.047 RESID 37 (R): -1.538 0.441 -1.624 0.173 0.193 -0.530 RESID 38 (Y): -5.195 0.238 -1.866 -1.730 1.094 -0.976 RESID 39 (S): -4.079 0.038 0.573 -1.753 1.319 0.148 RESID 40 (A): 1.119 -0.398 0.178 2.173 -1.301 -0.344 RESID 41 (D): -4.735 -0.334 0.963 -0.571 -2.900 -0.478 RESID 42 (L): 2.314 -0.428 0.610 0.794 1.020 0.398 RESID 43 (T): -1.060 -0.356 0.110 1.380 0.518 0.539 RESID 44 (N): 0.492 -0.107 0.131 0.139 -0.390 0.015 RESID 45 (K): -1.358 -0.143 -0.019 -0.298 -0.042 0.048 RESID 46 (D): 0.287 -0.015 1.314 -0.564 -1.962 -0.167 RESID 47 (T): 0.595 -2.246 ----- 0.864 0.461 -0.267 RESID 48 (S): -2.404 -0.497 ----- -0.622 ----- -0.280 RESID 49 (K): -4.200 0.463 1.915 -1.498 0.411 -0.779 RESID 50 (W): 0.620 -0.030 -1.296 0.978 -0.419 -0.529 RESID 51 (N): -0.482 0.018 0.533 -0.430 -1.594 0.178 RESID 52 (T): 1.062 0.038 -0.708 2.157 -0.710 -0.496 RESID 53 (D): 1.402 -0.171 0.895 1.366 0.257 0.186 RESID 54 (E): -2.781 -0.249 1.037 0.474 0.607 -0.592 RESID 55 (K): 1.437 -0.024 0.347 0.433 -0.987 0.356 RESID 56 (V): -0.173 -0.331 0.444 -0.221 0.535 0.018 RESID 57 (K): 4.277 -0.243 0.410 0.226 0.401 0.444 RESID 58 (E): -1.817 -0.111 -1.212 0.745 0.302 0.018 RESID 59 (L): -2.427 0.204 -0.091 -0.908 1.680 -0.726 RESID 60 (L): -1.067 0.060 2.416 0.520 2.703 -0.381 RESID 61 (N): 6.260 -0.109 -0.124 1.202 0.083 1.465 RESID 62 (E): 2.001 0.325 -0.288 -0.262 -1.157 0.569 RESID 63 (K): 2.060 0.059 -0.419 -0.472 0.319 -0.580 RESID 64 (A): -1.783 -0.731 0.680 2.283 0.915 0.026 RESID 65 (V): -3.913 -0.235 1.940 1.001 -0.689 -0.551 RESID 66 (G): 4.822 ----- ----- 1.054 ----- 1.061 RESID 67 (I): 1.006 0.305 0.513 -2.467 ----- 0.180 RESID 68 (E): 6.425 -0.344 -0.110 2.016 1.615 0.956 RESID 69 (S): -4.110 -0.208 0.430 0.909 0.297 0.375 RESID 70 (R): -1.872 -0.008 -0.455 1.071 ----- -0.944 RESID 71 (L): -2.322 -0.155 1.212 0.369 -0.955 -0.140 RESID 72 (L): -0.230 0.053 0.294 -0.334 0.652 0.326 RESID 73 (A): 1.912 0.151 1.185 0.790 0.100 -0.175 RESID 74 (I): 0.403 -0.433 1.508 -0.802 ----- -0.496 RESID 75 (A): 3.792 -0.232 -0.097 0.529 1.134 0.345 RESID 76 (K): 1.384 -0.470 0.922 0.877 0.557 0.199 RESID 77 (E): -0.999 0.274 -0.089 -1.026 ----- -0.065 RESID 78 (F): 0.018 -0.089 -2.100 ----- ----- 0.175 RESID 79 (H): 1.053 -0.169 ----- 1.171 ----- -0.366 RESID 80 (K): 0.633 0.027 0.332 1.288 -1.190 -0.121 RESID 81 (L): 2.567 -0.275 -1.294 1.548 -0.019 0.411 RESID 82 (K): 1.457 ----- -2.136 2.977 2.589 -0.286 RESID 83 (S): -3.768 -0.247 -0.584 -1.148 0.482 -0.228 RESID 84 (V): 0.821 -0.094 1.706 0.915 ----- 0.470 RESID 85 (L): 0.092 -0.457 1.573 3.207 3.302 0.396 RESID 86 (C): -1.103 -0.199 -0.318 1.010 -1.579 1.280 RESID 87 (T): -2.668 -0.498 0.552 -0.399 0.186 -0.752 RESID 88 (G): -2.534 ----- 0.332 1.429 ----- -0.042 RESID 89 (V): 0.806 -0.044 0.239 0.473 0.628 -0.021 RESID 90 (N): 1.696 -0.111 0.490 0.104 -0.613 0.021 RESID 91 (E): 4.079 -0.263 1.296 2.270 ----- 0.224 RESID 92 (T): -0.400 -0.629 ----- ----- ----- 0.527 RESID 93 (P): ----- -0.024 -0.970 -0.303 0.131 ----- RESID 94 (A): -1.981 -0.412 0.976 1.732 -0.375 -0.242 RESID 95 (H): -3.910 0.003 -1.685 -0.292 0.224 -0.202 RESID 96 (V): -7.026 -0.167 0.264 -0.076 1.215 -0.623 RESID 97 (A): 1.374 0.091 0.860 -0.169 1.180 0.733 RESID 98 (N): -5.236 0.080 -0.074 -1.285 -0.169 -0.672 RESID 99 (R): -2.384 0.397 -0.021 -0.508 -1.465 -0.410 RESID 100 (V): -3.418 -0.018 -2.135 -0.404 -3.853 0.816 RESID 101 (S): 2.512 -1.661 ----- 0.453 ----- 0.657 RESID 102 (P): ----- ----- -0.793 0.798 0.275 ----- RESID 103 (G): -3.559 ----- 0.722 0.394 ----- -0.039 RESID 104 (D): -0.899 -0.007 -0.317 -0.383 -0.490 -0.546 RESID 105 (A): -0.274 -0.284 -0.986 0.387 0.736 0.092 RESID 106 (I): -2.785 -0.187 -0.299 -0.965 -0.739 -0.399 RESID 107 (S): -1.529 0.183 -0.425 1.442 0.983 0.351 RESID 108 (M): -0.967 -0.312 -3.356 0.840 ----- 0.435 RESID 109 (L): -2.476 -0.150 -0.957 0.779 ----- -0.850 RESID 110 (Y): -3.160 -0.030 0.269 0.962 1.655 -0.762 RESID 111 (V): 0.176 -0.072 0.478 -0.428 0.962 0.030 RESID 112 (L): -1.151 0.410 -0.304 0.374 -0.607 0.068 RESID 113 (S): -0.708 0.083 0.233 0.034 -0.026 -0.369 RESID 114 (I): 1.491 0.249 0.827 -0.935 0.431 -0.940 RESID 115 (T): 5.031 -0.231 0.780 1.954 -0.175 0.549 RESID 116 (H): -1.330 -0.642 1.544 4.486 1.406 1.037 RESID 117 (R): 0.843 0.063 1.233 0.395 0.294 -0.476 RESID 118 (E): -0.086 0.150 1.619 0.186 2.375 -0.248 RESID 119 (L): -1.962 -0.060 0.328 -0.703 0.305 1.380 RESID 120 (S): 2.641 -0.126 -0.125 0.641 -0.168 0.333 RESID 121 (S): 0.887 0.048 0.860 0.601 -0.120 0.167 RESID 122 (L): 3.500 0.057 -0.973 0.184 ----- -0.181 RESID 123 (K): 0.689 -0.142 -0.639 1.950 1.033 -0.015 RESID 124 (N): -1.183 -0.085 0.653 0.621 -0.371 -0.583 RESID 125 (K): 2.992 -0.457 -0.125 -1.288 -2.960 0.512 RESID 126 (I): -2.014 1.367 0.647 1.532 0.193 -0.028 RESID 127 (D): -1.425 0.186 0.841 0.406 0.095 -0.678 RESID 128 (E): -0.523 -0.051 1.680 0.469 0.174 -0.198 RESID 129 (W): 5.323 -0.020 1.260 1.434 1.068 1.685 RESID 130 (K): -3.552 -0.219 -0.440 0.389 1.136 0.592 RESID 131 (K): -0.739 -0.010 -0.155 -0.206 0.334 -0.104 RESID 132 (V): -0.464 -0.105 0.909 1.256 -0.191 -0.139 RESID 133 (K): 0.550 -0.204 0.125 1.626 0.561 -0.150 RESID 134 (A): -0.337 -0.521 0.639 -0.142 1.552 -0.061 RESID 135 (S): -6.425 0.078 -0.150 0.628 0.202 0.431 RESID 136 (E): 0.787 ----- -0.023 -0.404 0.104 -0.097 RESID 137 (D): 1.027 -0.129 0.097 0.097 -0.468 0.013 RESID 138 (G): -0.664 ----- 0.236 0.658 ----- 0.077 RESID 139 (T): 1.240 -0.105 -0.575 1.103 0.304 0.463 RESID 140 (K): -0.062 0.254 1.405 -0.264 1.786 -0.004 RESID 141 (V): 0.588 -0.698 -0.481 2.063 ----- -0.157 RESID 142 (I): -4.622 -0.364 -0.249 1.422 ----- 0.012 RESID 143 (Q): -0.418 0.034 1.056 0.183 1.120 1.271 RESID 144 (N): -4.594 -0.376 -0.811 1.049 -0.546 -0.048 RESID 145 (I): -14.571 0.149 -1.074 0.214 -3.201 -0.548 RESID 146 (K): -2.165 -0.405 0.933 1.009 -0.108 0.067 RESID 147 (D): 2.176 -0.425 0.682 2.319 0.092 -0.403 RESID 148 (D): 3.784 0.162 -0.064 -0.040 0.041 0.202 RESID 149 (R): 0.639 0.038 -0.493 1.018 ----- 2.067 RESID 150 (T): -9.369 0.214 0.514 -4.357 1.724 0.083 RESID 151 (N): 1.008 -0.056 0.053 1.174 0.619 -0.046 RESID 152 (T): -3.595 -0.116 1.084 -1.441 -0.052 -0.494 RESID 153 (W): 0.397 -0.125 ----- 1.688 ----- 0.435 RESID 154 (F): -0.185 0.378 0.880 1.905 ----- -0.663 RESID 155 (V): 8.791 0.434 2.922 1.206 ----- -0.036 RESID 156 (A): 0.520 0.136 -0.935 0.021 -0.388 0.677 RESID 157 (H): -0.886 0.426 -2.936 -0.177 -2.354 -0.520 RESID 158 (G): -1.498 ----- 0.311 1.181 ----- -0.184 RESID 159 (F): -3.974 0.048 -0.613 -0.666 1.824 -0.230 RESID 160 (K): -5.282 0.252 0.877 -0.984 0.693 0.957 RESID 161 (V): 2.328 -0.363 1.506 2.787 -0.277 -0.018 RESID 162 (A): -0.725 -0.083 0.126 0.816 0.196 0.646 RESID 163 (E): -2.233 0.084 -0.600 -1.773 -0.303 -0.193 RESID 164 (L): 3.893 0.154 2.146 -0.254 0.516 -0.421 RESID 165 (N): 0.674 -0.144 2.034 0.270 -1.015 -0.054 RESID 166 (D): -2.030 0.045 0.636 -2.030 -2.442 -0.145 RESID 167 (V): -3.376 -0.098 1.794 0.434 -1.643 -0.590 RESID 168 (T): -3.960 -0.283 -0.246 -0.776 1.146 -0.203 RESID 169 (L): -7.134 -0.280 0.308 0.933 0.408 -0.701 RESID 170 (E): -3.287 0.099 0.859 0.106 0.576 -0.017 RESID 171 (K): 0.845 0.014 0.197 -0.187 ----- -0.127 RESID 172 (L): -2.289 -0.048 -0.400 0.476 0.120 -0.065 RESID 173 (A): -0.570 -0.229 0.399 0.461 0.418 0.088 RESID 174 (T): -2.790 -0.074 -0.328 0.496 0.572 0.039 RESID 175 (V): -2.742 0.063 0.689 0.556 0.002 -0.474 RESID 176 (V): -0.961 -0.203 1.218 2.083 -1.075 -0.068 RESID 177 (N): -0.803 -0.108 0.809 0.458 0.191 0.000 RESID 178 (E): -2.246 -0.187 -1.360 0.351 0.254 0.091 RESID 179 (L): -0.098 0.195 -0.890 0.891 1.207 -0.216 RESID 180 (V): 2.430 0.104 0.348 2.161 0.354 0.783 RESID 181 (S): -1.294 0.105 -1.260 -1.281 0.798 0.176 RESID 182 (H): 4.950 -0.399 1.760 3.959 1.772 -0.125 RESID 183 (K): 4.299 0.016 0.868 0.321 -0.027 -0.240 RESID 184 (D): 3.891 0.210 0.732 1.414 0.102 2.715 RESID 185 (M): 1.920 0.028 0.196 1.197 2.635 0.096 RESID 186 (I): -0.804 -0.013 -0.017 -0.765 ----- -0.010 RESID 187 (Y): -2.138 -0.036 1.279 0.581 7.479 0.029 RESID 188 (I): -1.309 0.073 -0.902 1.276 0.215 -0.157 RESID 189 (N): -0.295 -0.051 1.581 0.011 -0.431 -0.134 RESID 190 (D): -1.086 -0.037 0.604 0.020 0.112 0.182 RESID 191 (A): -0.415 -0.003 0.280 -0.069 0.330 -0.052 RESID 192 (M): -2.442 0.270 0.165 -1.683 ----- -0.228 RESID 193 (K): 1.202 0.170 -0.633 0.272 0.641 -0.529 RESID 194 (Q): -2.701 0.085 -1.166 -1.216 0.796 -0.347 RESID 195 (N): -0.852 0.481 -1.448 -0.770 ----- -0.090 RESID 196 (V): 3.989 -0.132 ----- -0.167 ----- -0.205 RESID 197 (D): -1.078 0.239 -1.012 -2.005 0.710 0.036 RESID 198 (K): -1.956 0.217 -2.001 -2.104 0.550 -0.009 RESID 199 (W): 3.162 0.061 -1.576 -0.382 1.104 -0.700 RESID 200 (T): -3.282 0.036 -1.311 -3.436 2.465 -0.041 RESID 201 (K): 1.427 -0.240 -0.747 -0.963 0.673 -0.179 RESID 202 (E): -0.903 -0.065 0.095 -0.216 -0.301 0.005 RESID 203 (E): 2.452 0.006 -0.583 -0.075 1.025 -0.314 RESID 204 (S): -1.397 -0.056 0.034 -0.394 1.390 -0.240 RESID 205 (E): 0.718 -0.039 -0.059 -0.076 -0.052 0.247 RESID 206 (R): -0.155 -0.010 -0.072 -0.421 0.550 -0.327 RESID 207 (L): 0.816 -0.150 0.111 -0.190 0.957 -0.482 RESID 208 (A): 0.129 -0.001 -0.353 -0.218 0.390 0.132 RESID 209 (M): -1.719 0.113 0.083 -1.048 -0.254 -0.497 RESID 210 (M): -0.768 0.090 -0.062 -1.499 0.129 -0.517 RESID 211 (A): 3.053 0.119 0.078 -0.519 0.657 -0.225 RESID 212 (E): 1.145 -0.014 -0.984 -0.322 0.280 0.412 RESID 213 (Q): 0.347 0.054 0.047 -0.559 -0.927 -0.051 RESID 214 (G): 0.551 ----- 1.355 1.183 ----- 0.062 RESID 215 (I): -3.713 0.149 0.238 0.315 0.629 -0.402 RESID 216 (S): -4.646 -0.097 0.729 0.979 -0.416 -0.064 RESID 217 (G): 1.096 ----- 0.556 1.033 ----- 0.016 RESID 218 (A): -2.740 -0.109 1.820 1.112 -0.173 -0.355 RESID 219 (K): -4.903 -0.293 0.893 0.735 -4.045 -0.073 RESID 220 (G): -2.676 ----- 1.727 0.710 ----- 0.144 RESID 221 (K): 1.863 -0.318 0.572 1.579 -0.213 -0.323 RESID 222 (K): 2.245 0.152 0.161 -0.785 0.161 -0.003 DATA CS_STAT_INFO N RMS: 2.895 ppm Count: 218 Average Difference: 0.606 +/- 2.837 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 227 Average Difference: 0.068 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 1.020 ppm Count: 207 Average Difference: -0.213 +/- 1.000 ppm DATA CS_STAT_INFO CA RMS: 1.228 ppm Count: 213 Average Difference: -0.392 +/- 1.167 ppm DATA CS_STAT_INFO CB RMS: 1.405 ppm Count: 175 Average Difference: -0.204 +/- 1.394 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 218 Average Difference: 0.009 +/- 0.508 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.245 4.245 5.425 -1.180 RESID 2 (S): CA 58.820 58.820 57.427 1.393 RESID 2 (S): CB 64.100 64.100 65.963 -1.863 RESID 3 (G): N 110.620 110.620 110.044 0.576 RESID 3 (G): C 174.320 174.320 172.523 1.797 RESID 3 (G): CA 45.560 45.560 44.524 1.036 RESID 3 (G): H 8.380 8.380 8.334 0.046 RESID 4 (I): N 119.570 119.570 121.391 -1.821 RESID 4 (I): HA 4.129 4.129 4.441 -0.312 RESID 4 (I): C 176.560 176.560 174.884 1.676 RESID 4 (I): CA 61.650 61.650 61.420 0.230 RESID 4 (I): CB 38.820 38.820 38.860 -0.040 RESID 4 (I): H 7.943 7.943 8.197 -0.254 RESID 5 (E): N 124.160 124.160 126.840 -2.680 RESID 5 (E): HA 4.244 4.244 4.607 -0.363 RESID 5 (E): C 177.130 177.130 175.973 1.157 RESID 5 (E): CA 57.330 57.330 55.956 1.373 RESID 5 (E): CB 33.380 33.380 30.759 2.621 RESID 5 (E): H 8.528 8.528 8.713 -0.185 RESID 6 (G): N 109.710 109.710 110.939 -1.229 RESID 6 (G): C 173.890 173.890 173.986 -0.096 RESID 6 (G): CA 45.600 45.600 44.290 1.310 RESID 6 (G): H 8.327 8.327 8.560 -0.233 RESID 7 (C): N 120.930 120.930 124.010 -3.080 RESID 7 (C): H 8.611 8.611 8.272 0.339 RESID 8 (T): N 115.240 115.240 119.891 -4.651 RESID 8 (T): HA 4.344 4.344 4.470 -0.126 RESID 8 (T): H 8.341 8.341 8.124 0.217 RESID 9 (E): N 122.780 122.780 127.728 -4.948 RESID 9 (E): H 8.446 8.446 8.544 -0.098 RESID 10 (D): N 120.950 120.950 124.743 -3.793 RESID 10 (D): HA 4.544 4.544 4.686 -0.142 RESID 10 (D): H 8.168 8.168 8.588 -0.420 RESID 11 (E): N 121.130 121.130 126.059 -4.929 RESID 11 (E): HA 4.209 4.209 4.008 0.201 RESID 11 (E): H 8.225 8.225 8.648 -0.423 RESID 12 (K): N 121.960 121.960 118.280 3.680 RESID 12 (K): HA 4.282 4.282 4.023 0.259 RESID 12 (K): C 176.830 176.830 175.244 1.586 RESID 12 (K): H 8.236 8.236 8.274 -0.038 RESID 13 (R): N 122.180 122.180 123.042 -0.862 RESID 13 (R): HA 4.323 4.323 4.357 -0.034 RESID 13 (R): C 176.190 176.190 176.435 -0.245 RESID 13 (R): CA 56.560 56.560 55.791 0.769 RESID 13 (R): CB 31.320 31.320 30.236 1.084 RESID 13 (R): H 8.206 8.206 8.243 -0.037 RESID 14 (D): N 121.150 121.150 123.301 -2.151 RESID 14 (D): HA 4.620 4.620 4.545 0.075 RESID 14 (D): C 176.260 176.260 175.941 0.319 RESID 14 (D): CA 54.670 54.670 54.473 0.197 RESID 14 (D): CB 41.380 41.380 40.580 0.800 RESID 14 (D): H 8.316 8.316 8.824 -0.508 RESID 15 (S): N 115.650 115.650 115.772 -0.122 RESID 15 (S): HA 4.432 4.432 4.248 0.184 RESID 15 (S): C 174.600 174.600 173.655 0.945 RESID 15 (S): CA 58.780 58.780 60.068 -1.288 RESID 15 (S): CB 64.020 64.020 63.093 0.927 RESID 15 (S): H 8.138 8.138 7.945 0.193 RESID 16 (V): N 121.790 121.790 128.156 -6.366 RESID 16 (V): HA 4.093 4.093 4.352 -0.259 RESID 16 (V): C 176.210 176.210 174.470 1.740 RESID 16 (V): CA 62.720 62.720 61.986 0.734 RESID 16 (V): H 8.058 8.058 8.157 -0.099 RESID 17 (V): N 123.660 123.660 126.564 -2.904 RESID 17 (V): HA 4.065 4.065 4.366 -0.301 RESID 17 (V): C 176.130 176.130 175.205 0.925 RESID 17 (V): CA 62.590 62.590 61.540 1.050 RESID 17 (V): CB 32.900 32.900 33.499 -0.599 RESID 17 (V): H 8.090 8.090 8.286 -0.196 RESID 18 (E): N 125.070 125.070 127.680 -2.610 RESID 18 (E): HA 4.245 4.245 4.648 -0.403 RESID 18 (E): C 176.960 176.960 176.026 0.934 RESID 18 (E): CA 56.940 56.940 54.698 2.242 RESID 18 (E): CB 30.450 30.450 31.540 -1.089 RESID 18 (E): H 8.397 8.397 8.619 -0.222 RESID 19 (G): N 110.370 110.370 107.874 2.496 RESID 19 (G): C 174.020 174.020 172.868 1.152 RESID 19 (G): CA 45.520 45.520 45.397 0.123 RESID 19 (G): H 8.353 8.353 8.406 -0.053 RESID 20 (A): N 123.490 123.490 125.037 -1.547 RESID 20 (A): HA 4.294 4.294 4.874 -0.580 RESID 20 (A): C 177.730 177.730 175.380 2.350 RESID 20 (A): CA 52.880 52.880 51.604 1.276 RESID 20 (A): CB 19.710 19.710 21.599 -1.889 RESID 20 (A): H 8.046 8.046 7.579 0.467 RESID 21 (T): N 112.200 112.200 115.188 -2.988 RESID 21 (T): HA 4.266 4.266 4.417 -0.151 RESID 21 (T): C 174.470 174.470 173.216 1.254 RESID 21 (T): CA 61.900 61.900 61.908 -0.008 RESID 21 (T): CB 69.940 69.940 70.004 -0.064 RESID 21 (T): H 7.939 7.939 8.340 -0.401 RESID 22 (S): N 117.710 117.710 123.237 -5.527 RESID 22 (S): HA 4.461 4.461 4.713 -0.252 RESID 22 (S): C 174.740 174.740 174.926 -0.186 RESID 22 (S): CA 58.310 58.310 57.691 0.619 RESID 22 (S): CB 64.330 64.330 62.885 1.445 RESID 22 (S): H 8.122 8.122 8.774 -0.652 RESID 23 (V): N 120.800 120.800 120.952 -0.152 RESID 23 (V): HA 4.072 4.072 4.347 -0.275 RESID 23 (V): C 175.890 175.890 174.901 0.989 RESID 23 (V): CA 62.890 62.890 61.750 1.140 RESID 23 (V): CB 32.820 32.820 29.601 3.219 RESID 23 (V): H 8.099 8.099 8.461 -0.362 RESID 24 (E): N 123.090 123.090 122.964 0.126 RESID 24 (E): HA 4.201 4.201 4.360 -0.159 RESID 24 (E): C 175.940 175.940 174.815 1.125 RESID 24 (E): CA 56.560 56.560 56.092 0.468 RESID 24 (E): CB 30.530 30.530 32.036 -1.506 RESID 24 (E): H 8.294 8.294 7.915 0.379 RESID 25 (A): N 124.300 124.300 125.145 -0.845 RESID 25 (A): HA 4.303 4.303 4.453 -0.150 RESID 25 (A): C 177.580 177.580 176.293 1.287 RESID 25 (A): CA 52.320 52.320 51.743 0.577 RESID 25 (A): CB 19.870 19.870 19.468 0.402 RESID 25 (A): H 7.887 7.887 8.065 -0.178 RESID 26 (S): N 118.630 118.630 113.480 5.150 RESID 26 (S): HA 4.403 4.403 4.244 0.159 RESID 26 (S): C 174.930 174.930 175.958 -1.028 RESID 26 (S): CA 57.540 57.540 57.590 -0.050 RESID 26 (S): CB 65.360 65.360 63.897 1.463 RESID 26 (S): H 8.614 8.614 8.032 0.582 RESID 27 (L): N 123.760 123.760 121.584 2.176 RESID 27 (L): HA 4.193 4.193 4.214 -0.021 RESID 27 (L): C 177.730 177.730 178.427 -0.697 RESID 27 (L): CA 58.480 58.480 56.473 2.007 RESID 27 (L): CB 39.990 39.990 39.838 0.152 RESID 27 (L): H 9.040 9.040 8.567 0.473 RESID 28 (K): N 117.640 117.640 119.815 -2.175 RESID 28 (K): HA 3.290 3.290 3.540 -0.250 RESID 28 (K): C 178.000 178.000 178.226 -0.226 RESID 28 (K): CA 60.920 60.920 59.116 1.804 RESID 28 (K): CB 32.300 32.300 31.761 0.539 RESID 28 (K): H 7.465 7.465 7.016 0.449 RESID 29 (E): N 118.120 118.120 117.599 0.521 RESID 29 (E): HA 4.013 4.013 4.081 -0.068 RESID 29 (E): C 180.120 180.120 179.067 1.053 RESID 29 (E): CA 59.510 59.510 59.091 0.419 RESID 29 (E): H 7.496 7.496 8.536 -1.040 RESID 30 (Q): N 120.700 120.700 120.330 0.370 RESID 30 (Q): HA 4.016 4.016 4.182 -0.166 RESID 30 (Q): C 178.150 178.150 178.407 -0.257 RESID 30 (Q): CA 60.060 60.060 58.634 1.426 RESID 30 (Q): CB 29.270 29.270 28.365 0.905 RESID 30 (Q): H 8.619 8.619 7.991 0.628 RESID 31 (I): N 118.240 118.240 119.839 -1.599 RESID 31 (I): HA 3.789 3.789 3.898 -0.109 RESID 31 (I): C 177.900 177.900 177.238 0.662 RESID 31 (I): CA 65.240 65.240 63.955 1.285 RESID 31 (I): CB 30.610 30.610 38.132 -7.522 RESID 31 (I): H 8.556 8.556 7.771 0.785 RESID 32 (D): N 119.490 119.490 121.258 -1.768 RESID 32 (D): HA 4.289 4.289 4.430 -0.141 RESID 32 (D): C 178.490 178.490 178.102 0.388 RESID 32 (D): CA 58.140 58.140 58.316 -0.175 RESID 32 (D): CB 41.270 41.270 40.860 0.410 RESID 32 (D): H 8.392 8.392 8.341 0.051 RESID 33 (W): N 121.060 121.060 121.506 -0.446 RESID 33 (W): HA 4.116 4.116 4.351 -0.235 RESID 33 (W): C 179.730 179.730 177.725 2.005 RESID 33 (W): CA 63.100 63.100 61.829 1.271 RESID 33 (W): H 8.323 8.323 8.007 0.316 RESID 34 (L): N 120.790 120.790 120.617 0.173 RESID 34 (L): HA 3.808 3.808 3.758 0.050 RESID 34 (L): C 179.240 179.240 178.965 0.275 RESID 34 (L): CA 58.910 58.910 57.800 1.109 RESID 34 (L): H 9.039 9.039 7.989 1.050 RESID 35 (A): N 119.500 119.500 120.996 -1.496 RESID 35 (A): HA 4.336 4.336 4.299 0.037 RESID 35 (A): C 180.670 180.670 179.482 1.188 RESID 35 (A): CA 55.740 55.740 54.697 1.043 RESID 35 (A): CB 18.760 18.760 18.796 -0.036 RESID 35 (A): H 8.745 8.745 8.233 0.512 RESID 36 (E): N 117.270 117.270 119.317 -2.047 RESID 36 (E): HA 4.302 4.302 3.977 0.325 RESID 36 (E): C 177.540 177.540 178.207 -0.667 RESID 36 (E): CA 58.870 58.870 58.760 0.110 RESID 36 (E): CB 29.660 29.660 29.697 -0.037 RESID 36 (E): H 7.833 7.833 8.120 -0.287 RESID 37 (R): N 117.340 117.340 118.475 -1.135 RESID 37 (R): HA 4.355 4.355 3.726 0.629 RESID 37 (R): C 177.190 177.190 177.575 -0.385 RESID 37 (R): CA 57.370 57.370 58.272 -0.902 RESID 37 (R): CB 29.980 29.980 29.446 0.534 RESID 37 (R): H 7.439 7.439 7.998 -0.559 RESID 38 (Y): N 115.590 115.590 116.962 -1.372 RESID 38 (Y): HA 4.557 4.557 4.342 0.215 RESID 38 (Y): C 174.530 174.530 176.175 -1.645 RESID 38 (Y): CA 58.870 58.870 60.036 -1.166 RESID 38 (Y): CB 39.850 39.850 39.541 0.309 RESID 38 (Y): H 7.387 7.387 7.445 -0.058 RESID 39 (S): N 111.080 111.080 115.374 -4.294 RESID 39 (S): HA 4.688 4.688 4.571 0.117 RESID 39 (S): C 173.630 173.630 173.196 0.434 RESID 39 (S): CA 56.980 56.980 58.427 -1.447 RESID 39 (S): CB 64.180 64.180 63.085 1.095 RESID 39 (S): H 7.866 7.866 7.569 0.297 RESID 40 (A): N 124.560 124.560 120.897 3.663 RESID 40 (A): HA 4.068 4.068 4.503 -0.435 RESID 40 (A): C 175.320 175.320 175.083 0.237 RESID 40 (A): CA 52.830 52.830 51.032 1.798 RESID 40 (A): CB 19.710 19.710 20.957 -1.247 RESID 40 (A): H 6.600 6.600 7.067 -0.467 RESID 41 (D): N 117.360 117.360 121.321 -3.961 RESID 41 (D): HA 4.343 4.343 4.661 -0.318 RESID 41 (D): C 177.450 177.450 177.147 0.303 RESID 41 (D): CA 52.700 52.700 52.883 -0.183 RESID 41 (D): CB 40.330 40.330 43.151 -2.821 RESID 41 (D): H 7.983 7.983 8.346 -0.363 RESID 42 (L): N 126.760 126.760 122.217 4.543 RESID 42 (L): HA 4.357 4.357 4.783 -0.426 RESID 42 (L): C 178.110 178.110 177.361 0.749 RESID 42 (L): CA 54.290 54.290 53.404 0.886 RESID 42 (L): CB 41.120 41.120 40.295 0.825 RESID 42 (L): H 8.930 8.930 8.359 0.571 RESID 43 (T): N 116.560 116.560 117.081 -0.521 RESID 43 (T): HA 3.787 3.787 4.006 -0.219 RESID 43 (T): C 175.430 175.430 175.233 0.197 RESID 43 (T): CA 66.570 66.570 65.382 1.188 RESID 43 (T): CB 69.230 69.230 68.796 0.434 RESID 43 (T): H 8.338 8.338 7.495 0.843 RESID 44 (N): N 117.490 117.490 116.736 0.754 RESID 44 (N): HA 4.736 4.736 4.732 0.004 RESID 44 (N): C 174.620 174.620 174.780 -0.160 RESID 44 (N): CA 53.480 53.480 54.069 -0.589 RESID 44 (N): CB 38.590 38.590 38.428 0.162 RESID 44 (N): H 8.511 8.511 8.539 -0.028 RESID 45 (K): N 119.040 119.040 119.923 -0.883 RESID 45 (K): HA 4.433 4.433 4.534 -0.101 RESID 45 (K): C 175.320 175.320 175.051 0.269 RESID 45 (K): CA 54.720 54.720 55.171 -0.451 RESID 45 (K): CB 33.850 33.850 33.552 0.298 RESID 45 (K): H 7.494 7.494 7.691 -0.197 RESID 46 (D): N 122.020 122.020 123.136 -1.116 RESID 46 (D): HA 4.688 4.688 4.588 0.100 RESID 46 (D): C 177.200 177.200 176.697 0.503 RESID 46 (D): CA 53.050 53.050 54.066 -1.016 RESID 46 (D): CB 40.250 40.250 42.192 -1.942 RESID 46 (D): H 8.480 8.480 8.730 -0.250 RESID 47 (T): N 116.770 116.770 116.929 -0.159 RESID 47 (T): HA 2.443 2.443 4.514 -2.071 RESID 47 (T): CA 61.430 61.430 60.339 1.091 RESID 47 (T): CB 68.990 68.990 67.950 1.040 RESID 47 (T): H 8.032 8.032 8.246 -0.214 RESID 48 (S): N 119.890 119.890 121.283 -1.393 RESID 48 (S): HA 4.071 4.071 4.481 -0.410 RESID 48 (S): CA 57.450 57.450 58.462 -1.012 RESID 48 (S): H 8.280 8.280 8.167 0.113 RESID 49 (K): N 119.290 119.290 123.867 -4.577 RESID 49 (K): HA 4.587 4.587 4.047 0.540 RESID 49 (K): C 177.220 177.220 175.459 1.761 RESID 49 (K): CA 55.400 55.400 57.087 -1.687 RESID 49 (K): CB 31.800 31.800 31.009 0.791 RESID 49 (K): H 7.906 7.906 8.485 -0.579 RESID 50 (W): N 121.730 121.730 121.988 -0.258 RESID 50 (W): HA 4.693 4.693 4.666 0.027 RESID 50 (W): C 175.250 175.250 176.107 -0.857 RESID 50 (W): CA 56.600 56.600 56.052 0.548 RESID 50 (W): CB 28.320 28.320 28.797 -0.477 RESID 50 (W): H 7.753 7.753 8.608 -0.855 RESID 51 (N): N 126.500 126.500 124.973 1.527 RESID 51 (N): HA 5.095 5.095 4.994 0.101 RESID 51 (N): C 175.900 175.900 175.523 0.377 RESID 51 (N): CA 52.410 52.410 52.489 -0.079 RESID 51 (N): CB 36.380 36.380 37.644 -1.264 RESID 51 (N): H 8.963 8.963 8.839 0.124 RESID 52 (T): N 118.050 118.050 118.676 -0.626 RESID 52 (T): HA 4.214 4.214 4.128 0.086 RESID 52 (T): C 174.910 174.910 175.580 -0.670 RESID 52 (T): CA 69.130 69.130 66.788 2.342 RESID 52 (T): CB 68.360 68.360 69.249 -0.889 RESID 52 (T): H 7.685 7.685 7.887 -0.202 RESID 53 (D): N 122.020 122.020 122.039 -0.019 RESID 53 (D): HA 4.248 4.248 4.299 -0.051 RESID 53 (D): C 178.620 178.620 178.107 0.513 RESID 53 (D): CA 58.480 58.480 57.692 0.788 RESID 53 (D): CB 40.090 40.090 40.817 -0.727 RESID 53 (D): H 8.916 8.916 8.296 0.620 RESID 54 (E): N 118.130 118.130 118.985 -0.855 RESID 54 (E): HA 3.909 3.909 4.042 -0.133 RESID 54 (E): C 179.260 179.260 178.350 0.910 RESID 54 (E): CA 59.590 59.590 59.161 0.429 RESID 54 (E): CB 30.060 30.060 29.713 0.347 RESID 54 (E): H 7.753 7.753 8.616 -0.863 RESID 55 (K): N 119.200 119.200 119.771 -0.571 RESID 55 (K): HA 4.256 4.256 4.170 0.086 RESID 55 (K): C 179.390 179.390 179.199 0.191 RESID 55 (K): CA 57.920 57.920 58.746 -0.826 RESID 55 (K): CB 31.400 31.400 32.069 -0.669 RESID 55 (K): H 8.090 8.090 7.530 0.560 RESID 56 (V): N 116.800 116.800 116.245 0.555 RESID 56 (V): HA 3.735 3.735 3.957 -0.222 RESID 56 (V): C 177.770 177.770 177.797 -0.027 RESID 56 (V): CA 65.240 65.240 66.212 -0.972 RESID 56 (V): CB 31.160 31.160 30.944 0.216 RESID 56 (V): H 8.377 8.377 8.475 -0.098 RESID 57 (K): N 125.540 125.540 120.129 5.411 RESID 57 (K): HA 4.054 4.054 4.417 -0.363 RESID 57 (K): C 178.370 178.370 178.396 -0.026 RESID 57 (K): CA 59.890 59.890 59.059 0.831 RESID 57 (K): CB 32.660 32.660 32.071 0.589 RESID 57 (K): H 8.070 8.070 7.895 0.175 RESID 58 (E): N 116.720 116.720 119.949 -3.229 RESID 58 (E): HA 4.052 4.052 4.147 -0.095 RESID 58 (E): C 177.170 177.170 178.515 -1.345 RESID 58 (E): CA 59.380 59.380 59.120 0.260 RESID 58 (E): CB 30.060 30.060 29.745 0.315 RESID 58 (E): H 7.511 7.511 7.639 -0.128 RESID 59 (L): N 115.750 115.750 117.589 -1.839 RESID 59 (L): HA 4.556 4.556 4.425 0.131 RESID 59 (L): C 177.370 177.370 177.952 -0.582 RESID 59 (L): CA 56.430 56.430 56.588 -0.158 RESID 59 (L): CB 44.990 44.990 42.904 2.086 RESID 59 (L): H 7.372 7.372 7.849 -0.477 RESID 60 (L): N 114.170 114.170 115.934 -1.764 RESID 60 (L): HA 4.542 4.542 4.435 0.107 RESID 60 (L): C 177.110 177.110 175.575 1.535 RESID 60 (L): CA 54.120 54.120 53.957 0.163 RESID 60 (L): CB 45.220 45.220 42.056 3.163 RESID 60 (L): H 7.969 7.969 8.258 -0.289 RESID 61 (N): N 121.520 121.520 116.364 5.156 RESID 61 (N): HA 4.396 4.396 4.429 -0.033 RESID 61 (N): C 176.230 176.230 175.973 0.257 RESID 61 (N): CA 55.060 55.060 54.497 0.563 RESID 61 (N): CB 38.110 38.110 38.012 0.098 RESID 61 (N): H 8.829 8.829 7.652 1.177 RESID 62 (E): N 123.980 123.980 118.254 5.726 RESID 62 (E): HA 4.252 4.252 4.011 0.241 RESID 62 (E): C 177.770 177.770 177.844 -0.074 RESID 62 (E): CA 59.510 59.510 58.813 0.697 RESID 62 (E): CB 28.400 28.400 29.270 -0.871 RESID 62 (E): H 9.516 9.516 8.986 0.530 RESID 63 (K): N 118.120 118.120 119.242 -1.122 RESID 63 (K): HA 4.421 4.421 4.190 0.231 RESID 63 (K): C 176.470 176.470 177.365 -0.895 RESID 63 (K): CA 57.240 57.240 57.391 -0.151 RESID 63 (K): CB 31.950 31.950 31.886 0.065 RESID 63 (K): H 7.821 7.821 8.234 -0.413 RESID 64 (A): N 119.880 119.880 120.721 -0.841 RESID 64 (A): HA 3.947 3.947 4.489 -0.542 RESID 64 (A): C 176.280 176.280 177.130 -0.850 RESID 64 (A): CA 53.130 53.130 51.316 1.814 RESID 64 (A): CB 20.980 20.980 19.303 1.677 RESID 64 (A): H 7.764 7.764 7.601 0.163 RESID 65 (V): N 116.870 116.870 119.799 -2.929 RESID 65 (V): HA 3.733 3.733 4.096 -0.363 RESID 65 (V): C 178.430 178.430 177.040 1.390 RESID 65 (V): CA 64.980 64.980 63.338 1.642 RESID 65 (V): CB 31.640 31.640 31.989 -0.349 RESID 65 (V): H 6.925 6.925 7.322 -0.397 RESID 66 (G): N 119.750 119.750 117.768 1.982 RESID 66 (G): CA 46.420 46.420 45.761 0.659 RESID 66 (G): H 9.513 9.513 9.875 -0.362 RESID 67 (I): N 121.870 121.870 120.800 1.070 RESID 67 (I): HA 3.993 3.993 3.716 0.277 RESID 67 (I): C 176.960 176.960 177.280 -0.320 RESID 67 (I): CA 61.990 61.990 63.562 -1.572 RESID 67 (I): H 8.067 8.067 7.566 0.501 RESID 68 (E): N 125.190 125.190 118.487 6.703 RESID 68 (E): HA 3.700 3.700 4.035 -0.335 RESID 68 (E): C 178.240 178.240 178.564 -0.324 RESID 68 (E): CA 61.730 61.730 59.625 2.105 RESID 68 (E): CB 30.060 30.060 28.739 1.321 RESID 68 (E): H 9.761 9.761 8.965 0.796 RESID 69 (S): N 111.880 111.880 114.345 -2.465 RESID 69 (S): HA 4.170 4.170 4.399 -0.229 RESID 69 (S): C 177.070 177.070 176.539 0.531 RESID 69 (S): CA 62.260 62.260 60.579 1.681 RESID 69 (S): CB 63.030 63.030 63.138 -0.108 RESID 69 (S): H 8.038 8.038 8.127 -0.089 RESID 70 (R): N 121.310 121.310 123.055 -1.745 RESID 70 (R): HA 4.176 4.176 4.308 -0.132 RESID 70 (R): C 178.090 178.090 178.398 -0.308 RESID 70 (R): CA 59.660 59.660 57.999 1.661 RESID 70 (R): H 7.245 7.245 8.363 -1.118 RESID 71 (L): N 117.950 117.950 120.497 -2.547 RESID 71 (L): HA 3.925 3.925 4.212 -0.287 RESID 71 (L): C 179.860 179.860 178.316 1.544 RESID 71 (L): CA 58.850 58.850 57.795 1.054 RESID 71 (L): CB 40.720 40.720 41.802 -1.082 RESID 71 (L): H 8.484 8.484 8.711 -0.227 RESID 72 (L): N 119.480 119.480 120.164 -0.684 RESID 72 (L): HA 3.997 3.997 3.938 0.059 RESID 72 (L): C 179.330 179.330 178.884 0.446 RESID 72 (L): CA 58.180 58.180 58.158 0.022 RESID 72 (L): CB 41.840 41.840 41.257 0.583 RESID 72 (L): H 8.455 8.455 7.551 0.904 RESID 73 (A): N 123.470 123.470 122.756 0.714 RESID 73 (A): HA 4.161 4.161 3.928 0.233 RESID 73 (A): C 180.980 180.980 179.630 1.350 RESID 73 (A): CA 55.750 55.750 55.167 0.583 RESID 73 (A): CB 18.480 18.480 18.084 0.396 RESID 73 (A): H 7.649 7.649 7.845 -0.196 RESID 74 (I): N 118.760 118.760 119.057 -0.297 RESID 74 (I): HA 3.294 3.294 4.107 -0.813 RESID 74 (I): C 179.130 179.130 178.240 0.890 RESID 74 (I): CA 63.890 63.890 64.781 -0.891 RESID 74 (I): H 7.796 7.796 8.200 -0.404 RESID 75 (A): N 127.070 127.070 122.312 4.758 RESID 75 (A): HA 3.838 3.838 4.105 -0.267 RESID 75 (A): C 178.840 178.840 179.085 -0.245 RESID 75 (A): CA 56.020 56.020 55.227 0.793 RESID 75 (A): CB 19.090 19.090 17.943 1.147 RESID 75 (A): H 8.895 8.895 8.411 0.484 RESID 76 (K): N 120.200 120.200 119.385 0.815 RESID 76 (K): HA 2.765 2.765 3.363 -0.598 RESID 76 (K): C 179.440 179.440 178.717 0.723 RESID 76 (K): CA 60.250 60.250 59.371 0.879 RESID 76 (K): CB 32.530 32.530 31.994 0.536 RESID 76 (K): H 8.150 8.150 7.914 0.236 RESID 77 (E): N 118.400 118.400 119.174 -0.774 RESID 77 (E): HA 4.310 4.310 4.063 0.247 RESID 77 (E): C 178.960 178.960 179.319 -0.359 RESID 77 (E): CA 58.220 58.220 59.250 -1.030 RESID 77 (E): H 7.547 7.547 7.788 -0.241 RESID 78 (F): N 118.020 118.020 119.302 -1.282 RESID 78 (F): HA 4.171 4.171 4.314 -0.143 RESID 78 (F): C 175.570 175.570 177.768 -2.198 RESID 78 (F): H 8.460 8.460 8.768 -0.308 RESID 79 (H): N 122.700 122.700 120.635 2.065 RESID 79 (H): HA 4.131 4.131 4.258 -0.127 RESID 79 (H): CA 61.720 61.720 60.502 1.218 RESID 79 (H): H 8.349 8.349 8.762 -0.413 RESID 80 (K): N 120.920 120.920 119.827 1.093 RESID 80 (K): HA 4.146 4.146 4.029 0.117 RESID 80 (K): C 179.530 179.530 179.198 0.332 RESID 80 (K): CA 60.480 60.480 59.351 1.129 RESID 80 (K): CB 31.070 31.070 31.965 -0.895 RESID 80 (K): H 8.256 8.256 8.349 -0.093 RESID 81 (L): N 120.720 120.720 120.434 0.286 RESID 81 (L): HA 3.949 3.949 4.054 -0.105 RESID 81 (L): C 177.830 177.830 178.456 -0.626 RESID 81 (L): CA 58.980 58.980 57.943 1.037 RESID 81 (L): CB 41.280 41.280 41.917 -0.637 RESID 81 (L): H 8.337 8.337 7.875 0.462 RESID 82 (K): N 120.620 120.620 118.822 1.798 RESID 82 (K): C 177.190 177.190 178.764 -1.574 RESID 82 (K): CA 60.890 60.890 59.468 1.422 RESID 82 (K): CB 35.030 35.030 32.445 2.585 RESID 82 (K): H 8.349 8.349 8.530 -0.180 RESID 83 (S): N 113.010 113.010 115.058 -2.048 RESID 83 (S): HA 3.959 3.959 4.324 -0.365 RESID 83 (S): C 175.150 175.150 176.323 -1.173 RESID 83 (S): CA 60.920 60.920 61.504 -0.584 RESID 83 (S): CB 63.390 63.390 63.118 0.272 RESID 83 (S): H 8.335 8.335 8.312 0.023 RESID 84 (V): N 120.960 120.960 120.783 0.177 RESID 84 (V): HA 3.851 3.851 3.956 -0.105 RESID 84 (V): C 178.670 178.670 177.267 1.403 RESID 84 (V): CA 65.280 65.280 64.348 0.932 RESID 84 (V): H 7.762 7.762 7.717 0.045 RESID 85 (L): N 118.800 118.800 119.143 -0.343 RESID 85 (L): HA 4.038 4.038 4.330 -0.292 RESID 85 (L): C 177.110 177.110 176.217 0.893 RESID 85 (L): CA 58.480 58.480 56.638 1.842 RESID 85 (L): CB 45.770 45.770 43.437 2.333 RESID 85 (L): H 8.195 8.195 8.024 0.171 RESID 86 (C): N 115.230 115.230 115.915 -0.685 RESID 86 (C): HA 5.066 5.066 5.023 0.043 RESID 86 (C): C 174.420 174.420 175.178 -0.758 RESID 86 (C): CA 58.950 58.950 58.234 0.716 RESID 86 (C): CB 30.140 30.140 27.899 2.241 RESID 86 (C): H 8.461 8.461 8.636 -0.175 RESID 87 (T): N 116.950 116.950 117.418 -0.468 RESID 87 (T): HA 3.916 3.916 4.307 -0.391 RESID 87 (T): C 175.890 175.890 175.708 0.182 RESID 87 (T): CA 62.800 62.800 63.477 -0.677 RESID 87 (T): CB 69.470 69.470 69.402 0.068 RESID 87 (T): H 8.118 8.118 8.638 -0.520 RESID 88 (G): N 111.400 111.400 115.468 -4.068 RESID 88 (G): C 174.280 174.280 174.100 0.180 RESID 88 (G): CA 46.500 46.500 45.249 1.251 RESID 88 (G): H 8.699 8.699 8.609 0.090 RESID 89 (V): N 121.000 121.000 121.929 -0.929 RESID 89 (V): HA 4.108 4.108 4.102 0.006 RESID 89 (V): C 175.190 175.190 175.152 0.038 RESID 89 (V): CA 61.690 61.690 61.941 -0.251 RESID 89 (V): CB 33.530 33.530 31.325 2.205 RESID 89 (V): H 7.719 7.719 7.555 0.164 RESID 90 (N): N 127.350 127.350 125.175 2.175 RESID 90 (N): HA 4.699 4.699 4.909 -0.210 RESID 90 (N): C 175.920 175.920 175.494 0.426 RESID 90 (N): CA 53.480 53.480 52.114 1.366 RESID 90 (N): CB 39.140 39.140 39.932 -0.792 RESID 90 (N): H 8.694 8.694 8.475 0.219 RESID 91 (E): N 125.380 125.380 119.416 5.964 RESID 91 (E): HA 4.005 4.005 4.293 -0.288 RESID 91 (E): C 177.050 177.050 176.097 0.953 RESID 91 (E): CA 60.190 60.190 57.937 2.253 RESID 91 (E): H 8.954 8.954 8.648 0.306 RESID 92 (T): N 115.220 115.220 112.747 2.473 RESID 92 (T): HA 3.997 3.997 4.782 -0.785 RESID 92 (T): H 8.242 8.242 7.651 0.591 RESID 93 (P): HA 4.536 4.536 4.645 -0.109 RESID 93 (P): C 175.490 175.490 176.310 -0.820 RESID 93 (P): CA 62.030 62.030 61.867 0.163 RESID 93 (P): CB 32.660 32.660 32.451 0.209 RESID 94 (A): N 121.640 121.640 124.501 -2.861 RESID 94 (A): HA 3.806 3.806 4.238 -0.432 RESID 94 (A): C 177.410 177.410 177.449 -0.039 RESID 94 (A): CA 54.370 54.370 53.013 1.357 RESID 94 (A): CB 19.000 19.000 19.213 -0.213 RESID 94 (A): H 8.323 8.323 8.395 -0.072 RESID 95 (H): N 113.670 113.670 119.228 -5.558 RESID 95 (H): HA 4.699 4.699 4.657 0.042 RESID 95 (H): C 171.290 171.290 173.167 -1.877 RESID 95 (H): CA 54.460 54.460 54.645 -0.185 RESID 95 (H): CB 31.320 31.320 29.472 1.848 RESID 95 (H): H 7.577 7.577 8.115 -0.538 RESID 96 (V): N 117.190 117.190 123.842 -6.652 RESID 96 (V): HA 4.123 4.123 4.271 -0.148 RESID 96 (V): C 176.040 176.040 175.454 0.586 RESID 96 (V): CA 60.450 60.450 60.752 -0.302 RESID 96 (V): CB 34.480 34.480 32.768 1.712 RESID 96 (V): H 7.685 7.685 7.933 -0.248 RESID 97 (A): N 131.340 131.340 129.387 1.953 RESID 97 (A): HA 4.276 4.276 4.246 0.030 RESID 97 (A): C 176.900 176.900 176.798 0.102 RESID 97 (A): CA 52.920 52.920 52.599 0.321 RESID 97 (A): CB 20.820 20.820 19.760 1.060 RESID 97 (A): H 8.716 8.716 8.321 0.395 RESID 98 (N): N 114.170 114.170 120.524 -6.354 RESID 98 (N): HA 4.807 4.807 4.762 0.045 RESID 98 (N): C 174.340 174.340 175.436 -1.096 RESID 98 (N): CA 52.190 52.190 54.558 -2.368 RESID 98 (N): CB 38.980 38.980 39.656 -0.676 RESID 98 (N): H 7.940 7.940 9.044 -1.104 RESID 99 (R): N 116.590 116.590 118.617 -2.027 RESID 99 (R): HA 4.906 4.906 4.677 0.229 RESID 99 (R): C 174.680 174.680 174.214 0.466 RESID 99 (R): CA 53.520 53.520 53.681 -0.161 RESID 99 (R): CB 29.430 29.430 33.046 -3.616 RESID 99 (R): H 7.399 7.399 7.700 -0.301 RESID 100 (V): N 120.070 120.070 123.713 -3.643 RESID 100 (V): HA 4.327 4.327 4.406 -0.079 RESID 100 (V): C 173.720 173.720 175.609 -1.889 RESID 100 (V): CA 61.390 61.390 61.653 -0.263 RESID 100 (V): CB 29.110 29.110 33.018 -3.908 RESID 100 (V): H 9.373 9.373 8.760 0.613 RESID 101 (S): N 125.790 125.790 124.927 0.863 RESID 101 (S): HA 2.919 2.919 4.418 -1.499 RESID 101 (S): CA 57.280 57.280 58.282 -1.002 RESID 101 (S): H 8.973 8.973 8.848 0.125 RESID 102 (P): C 178.090 178.090 178.531 -0.441 RESID 102 (P): CA 66.350 66.350 65.817 0.533 RESID 102 (P): CB 31.800 31.800 31.791 0.009 RESID 103 (G): N 102.700 102.700 105.540 -2.840 RESID 103 (G): C 177.150 177.150 175.667 1.483 RESID 103 (G): CA 47.060 47.060 46.781 0.279 RESID 103 (G): H 8.323 8.323 8.414 -0.091 RESID 104 (D): N 122.030 122.030 123.255 -1.225 RESID 104 (D): HA 4.561 4.561 4.541 0.020 RESID 104 (D): C 178.220 178.220 178.735 -0.515 RESID 104 (D): CA 57.240 57.240 56.974 0.266 RESID 104 (D): CB 40.480 40.480 40.423 0.057 RESID 104 (D): H 7.441 7.441 8.311 -0.870 RESID 105 (A): N 123.060 123.060 123.385 -0.325 RESID 105 (A): HA 3.822 3.822 4.148 -0.326 RESID 105 (A): C 178.600 178.600 179.641 -1.041 RESID 105 (A): CA 55.960 55.960 55.449 0.511 RESID 105 (A): CB 19.240 19.240 18.411 0.829 RESID 105 (A): H 8.679 8.679 8.672 0.007 RESID 106 (I): N 115.380 115.380 118.021 -2.641 RESID 106 (I): HA 3.677 3.677 3.672 0.005 RESID 106 (I): C 177.980 177.980 178.225 -0.245 RESID 106 (I): CA 64.510 64.510 65.496 -0.986 RESID 106 (I): CB 36.770 36.770 37.745 -0.975 RESID 106 (I): H 7.525 7.525 7.825 -0.300 RESID 107 (S): N 114.190 114.190 116.245 -2.055 RESID 107 (S): HA 4.211 4.211 4.153 0.058 RESID 107 (S): C 176.550 176.550 176.985 -0.435 RESID 107 (S): CA 63.310 63.310 61.988 1.322 RESID 107 (S): CB 63.860 63.860 62.741 1.119 RESID 107 (S): H 7.823 7.823 7.775 0.048 RESID 108 (M): N 121.050 121.050 122.006 -0.956 RESID 108 (M): HA 4.034 4.034 4.226 -0.192 RESID 108 (M): C 174.960 174.960 178.264 -3.304 RESID 108 (M): CA 60.880 60.880 60.092 0.789 RESID 108 (M): H 9.214 9.214 8.711 0.503 RESID 109 (L): N 117.910 117.910 119.470 -1.560 RESID 109 (L): HA 3.839 3.839 3.973 -0.134 RESID 109 (L): C 178.280 178.280 179.536 -1.256 RESID 109 (L): CA 58.950 58.950 58.073 0.877 RESID 109 (L): H 7.973 7.973 8.545 -0.572 RESID 110 (Y): N 115.370 115.370 118.580 -3.210 RESID 110 (Y): HA 4.155 4.155 4.162 -0.007 RESID 110 (Y): C 178.640 178.640 178.665 -0.025 RESID 110 (Y): CA 61.950 61.950 61.849 0.101 RESID 110 (Y): CB 38.900 38.900 37.880 1.020 RESID 110 (Y): H 7.288 7.288 8.044 -0.756 RESID 111 (V): N 120.060 120.060 120.642 -0.582 RESID 111 (V): HA 3.593 3.593 3.722 -0.129 RESID 111 (V): C 178.350 178.350 177.930 0.420 RESID 111 (V): CA 66.520 66.520 66.984 -0.464 RESID 111 (V): CB 32.270 32.270 31.346 0.924 RESID 111 (V): H 8.456 8.456 8.831 -0.375 RESID 112 (L): N 118.770 118.770 118.612 0.158 RESID 112 (L): HA 4.059 4.059 4.231 -0.172 RESID 112 (L): C 178.730 178.730 179.457 -0.727 RESID 112 (L): CA 58.610 58.610 57.266 1.344 RESID 112 (L): CB 40.560 40.560 40.235 0.325 RESID 112 (L): H 8.758 8.758 8.743 0.015 RESID 113 (S): N 114.190 114.190 115.306 -1.116 RESID 113 (S): HA 4.299 4.299 4.281 0.018 RESID 113 (S): C 176.870 176.870 176.644 0.226 RESID 113 (S): CA 62.330 62.330 61.124 1.206 RESID 113 (S): CB 63.070 63.070 63.294 -0.224 RESID 113 (S): H 7.437 7.437 7.595 -0.158 RESID 114 (I): N 123.670 123.670 122.110 1.560 RESID 114 (I): HA 3.950 3.950 3.932 0.018 RESID 114 (I): C 178.540 178.540 178.056 0.484 RESID 114 (I): CA 64.430 64.430 63.515 0.915 RESID 114 (I): CB 38.430 38.430 37.063 1.367 RESID 114 (I): H 7.482 7.482 8.276 -0.794 RESID 115 (T): N 119.290 119.290 111.899 7.391 RESID 115 (T): HA 3.925 3.925 4.294 -0.369 RESID 115 (T): C 177.240 177.240 176.609 0.631 RESID 115 (T): CA 67.550 67.550 66.369 1.181 RESID 115 (T): CB 68.280 68.280 68.621 -0.341 RESID 115 (T): H 9.013 9.013 8.886 0.127 RESID 116 (H): N 119.810 119.810 121.309 -1.499 RESID 116 (H): HA 3.936 3.936 4.569 -0.633 RESID 116 (H): C 178.130 178.130 177.034 1.096 RESID 116 (H): CA 62.540 62.540 59.235 3.305 RESID 116 (H): CB 31.640 31.640 30.311 1.329 RESID 116 (H): H 8.942 8.942 7.987 0.955 RESID 117 (R): N 121.200 121.200 120.846 0.354 RESID 117 (R): HA 4.114 4.114 4.116 -0.002 RESID 117 (R): C 179.800 179.800 178.703 1.097 RESID 117 (R): CA 60.230 60.230 59.646 0.584 RESID 117 (R): CB 30.610 30.610 30.448 0.162 RESID 117 (R): H 7.455 7.455 8.195 -0.740 RESID 118 (E): N 119.840 119.840 119.591 0.249 RESID 118 (E): HA 4.472 4.472 4.310 0.162 RESID 118 (E): C 180.390 180.390 178.984 1.406 RESID 118 (E): CA 59.340 59.340 59.289 0.051 RESID 118 (E): CB 31.400 31.400 29.208 2.192 RESID 118 (E): H 8.416 8.416 8.145 0.271 RESID 119 (L): N 119.370 119.370 121.267 -1.897 RESID 119 (L): HA 4.123 4.123 4.080 0.043 RESID 119 (L): C 178.920 178.920 179.239 -0.319 RESID 119 (L): CA 57.450 57.450 58.131 -0.681 RESID 119 (L): CB 42.380 42.380 41.423 0.957 RESID 119 (L): H 9.099 9.099 8.650 0.449 RESID 120 (S): N 117.210 117.210 114.659 2.551 RESID 120 (S): HA 3.967 3.967 3.996 -0.029 RESID 120 (S): C 176.280 176.280 176.586 -0.306 RESID 120 (S): CA 63.140 63.140 62.129 1.011 RESID 120 (S): CB 62.600 62.600 62.567 0.033 RESID 120 (S): H 8.267 8.267 8.419 -0.152 RESID 121 (S): N 118.370 118.370 118.958 -0.588 RESID 121 (S): HA 4.296 4.296 4.208 0.088 RESID 121 (S): C 177.070 177.070 176.334 0.736 RESID 121 (S): CA 61.990 61.990 60.816 1.174 RESID 121 (S): CB 62.990 62.990 62.935 0.055 RESID 121 (S): H 7.787 7.787 7.898 -0.111 RESID 122 (L): N 123.680 123.680 123.026 0.654 RESID 122 (L): HA 3.182 3.182 3.129 0.053 RESID 122 (L): C 176.810 176.810 177.667 -0.857 RESID 122 (L): CA 57.710 57.710 57.949 -0.239 RESID 122 (L): H 7.920 7.920 8.686 -0.766 RESID 123 (K): N 119.980 119.980 118.778 1.202 RESID 123 (K): HA 3.602 3.602 3.744 -0.142 RESID 123 (K): C 178.330 178.330 178.574 -0.244 RESID 123 (K): CA 60.490 60.490 59.084 1.406 RESID 123 (K): CB 32.270 32.270 31.865 0.405 RESID 123 (K): H 8.237 8.237 8.196 0.041 RESID 124 (N): N 116.180 116.180 117.998 -1.818 RESID 124 (N): HA 4.335 4.335 4.294 0.041 RESID 124 (N): C 177.770 177.770 177.509 0.261 RESID 124 (N): CA 56.260 56.260 56.434 -0.174 RESID 124 (N): CB 38.270 38.270 38.535 -0.265 RESID 124 (N): H 7.324 7.324 8.074 -0.750 RESID 125 (K): N 122.150 122.150 119.356 2.794 RESID 125 (K): HA 3.350 3.350 3.558 -0.208 RESID 125 (K): C 177.200 177.200 177.959 -0.759 RESID 125 (K): CA 56.940 56.940 58.413 -1.472 RESID 125 (K): CB 29.510 29.510 31.824 -2.314 RESID 125 (K): H 7.732 7.732 7.744 -0.012 RESID 126 (I): N 118.400 118.400 120.796 -2.396 RESID 126 (I): HA 3.566 3.566 2.941 0.625 RESID 126 (I): C 177.540 177.540 177.230 0.310 RESID 126 (I): CA 66.310 66.310 65.030 1.280 RESID 126 (I): CB 37.800 37.800 37.677 0.123 RESID 126 (I): H 8.116 8.116 8.038 0.078 RESID 127 (D): N 117.970 117.970 119.354 -1.384 RESID 127 (D): HA 4.296 4.296 4.183 0.113 RESID 127 (D): C 178.620 178.620 178.106 0.514 RESID 127 (D): CA 58.100 58.100 57.584 0.516 RESID 127 (D): CB 40.640 40.640 40.743 -0.103 RESID 127 (D): H 7.191 7.191 7.855 -0.664 RESID 128 (E): N 119.560 119.560 120.857 -1.297 RESID 128 (E): HA 3.935 3.935 3.926 0.009 RESID 128 (E): C 180.480 180.480 178.757 1.723 RESID 128 (E): CA 59.640 59.640 59.363 0.277 RESID 128 (E): CB 29.740 29.740 29.568 0.172 RESID 128 (E): H 7.245 7.245 7.560 -0.315 RESID 129 (W): N 123.190 123.190 117.617 5.573 RESID 129 (W): HA 4.580 4.580 4.677 -0.097 RESID 129 (W): C 179.350 179.350 178.149 1.201 RESID 129 (W): CA 58.610 58.610 56.870 1.740 RESID 129 (W): CB 29.980 29.980 28.858 1.122 RESID 129 (W): H 8.934 8.934 7.557 1.377 RESID 130 (K): N 118.150 118.150 121.765 -3.615 RESID 130 (K): HA 4.080 4.080 4.180 -0.100 RESID 130 (K): C 177.430 177.430 177.779 -0.349 RESID 130 (K): CA 59.080 59.080 58.316 0.764 RESID 130 (K): CB 33.380 33.380 32.099 1.281 RESID 130 (K): H 8.694 8.694 7.895 0.799 RESID 131 (K): N 116.980 116.980 116.837 0.143 RESID 131 (K): HA 4.200 4.200 4.213 -0.013 RESID 131 (K): C 177.070 177.070 177.329 -0.259 RESID 131 (K): CA 57.370 57.370 56.877 0.493 RESID 131 (K): CB 33.300 33.300 32.895 0.405 RESID 131 (K): H 7.432 7.432 7.554 -0.122 RESID 132 (V): N 120.920 120.920 120.926 -0.006 RESID 132 (V): HA 3.828 3.828 3.936 -0.108 RESID 132 (V): C 176.230 176.230 175.509 0.721 RESID 132 (V): CA 64.850 64.850 63.356 1.494 RESID 132 (V): CB 31.480 31.480 32.218 -0.737 RESID 132 (V): H 7.242 7.242 7.339 -0.097 RESID 133 (K): N 128.310 128.310 127.782 0.528 RESID 133 (K): HA 4.469 4.469 4.528 -0.059 RESID 133 (K): C 175.720 175.720 175.342 0.378 RESID 133 (K): CA 55.360 55.360 54.229 1.131 RESID 133 (K): CB 34.720 34.720 34.055 0.665 RESID 133 (K): H 8.297 8.297 8.040 0.257 RESID 134 (A): N 123.150 123.150 122.931 0.219 RESID 134 (A): HA 4.317 4.317 4.513 -0.196 RESID 134 (A): C 178.010 178.010 176.995 1.015 RESID 134 (A): CA 52.450 52.450 52.676 -0.226 RESID 134 (A): CB 19.480 19.480 18.195 1.285 RESID 134 (A): H 8.215 8.215 8.265 -0.050 RESID 135 (S): N 114.370 114.370 119.211 -4.841 RESID 135 (S): HA 4.698 4.698 4.720 -0.022 RESID 135 (S): C 175.360 175.360 175.848 -0.488 RESID 135 (S): CA 57.670 57.670 56.339 1.331 RESID 135 (S): CB 65.200 65.200 64.735 0.465 RESID 135 (S): H 8.192 8.192 8.675 -0.483 RESID 136 (E): N 122.860 122.860 125.261 -2.401 RESID 136 (E): C 176.560 176.560 177.154 -0.594 RESID 136 (E): CA 58.390 58.390 58.297 0.093 RESID 136 (E): CB 29.580 29.580 29.548 0.032 RESID 136 (E): H 8.856 8.856 8.973 -0.117 RESID 137 (D): N 118.310 118.310 120.619 -2.309 RESID 137 (D): HA 4.525 4.525 4.724 -0.199 RESID 137 (D): C 176.900 176.900 176.141 0.759 RESID 137 (D): CA 54.290 54.290 53.496 0.794 RESID 137 (D): CB 40.480 40.480 40.422 0.058 RESID 137 (D): H 8.138 8.138 7.557 0.581 RESID 138 (G): N 108.170 108.170 109.107 -0.937 RESID 138 (G): C 174.940 174.940 174.156 0.784 RESID 138 (G): CA 45.560 45.560 45.710 -0.150 RESID 138 (G): H 8.027 8.027 7.464 0.563 RESID 139 (T): N 117.720 117.720 115.905 1.815 RESID 139 (T): HA 4.135 4.135 4.703 -0.568 RESID 139 (T): C 174.380 174.380 174.025 0.355 RESID 139 (T): CA 64.600 64.600 61.546 3.054 RESID 139 (T): CB 69.550 69.550 71.219 -1.669 RESID 139 (T): H 8.009 8.009 7.686 0.323 RESID 140 (K): N 125.620 125.620 125.134 0.486 RESID 140 (K): HA 4.642 4.642 4.624 0.018 RESID 140 (K): C 177.190 177.190 175.777 1.413 RESID 140 (K): CA 55.230 55.230 54.679 0.551 RESID 140 (K): CB 35.030 35.030 34.058 0.972 RESID 140 (K): H 8.477 8.477 8.383 0.094 RESID 141 (V): N 116.850 116.850 115.410 1.440 RESID 141 (V): HA 3.924 3.924 4.427 -0.503 RESID 141 (V): C 175.620 175.620 176.205 -0.585 RESID 141 (V): CA 62.590 62.590 61.566 1.024 RESID 141 (V): H 7.985 7.985 8.047 -0.062 RESID 142 (I): N 123.310 123.310 125.513 -2.203 RESID 142 (I): HA 3.865 3.865 4.147 -0.282 RESID 142 (I): C 175.660 175.660 175.760 -0.100 RESID 142 (I): CA 62.330 62.330 59.973 2.357 RESID 142 (I): H 8.395 8.395 8.565 -0.170 RESID 143 (Q): N 126.470 126.470 126.714 -0.244 RESID 143 (Q): HA 4.395 4.395 4.326 0.069 RESID 143 (Q): C 176.640 176.640 174.911 1.729 RESID 143 (Q): CA 57.280 57.280 56.879 0.401 RESID 143 (Q): CB 31.010 31.010 30.410 0.600 RESID 143 (Q): H 9.309 9.309 7.939 1.370 RESID 144 (N): N 112.670 112.670 116.462 -3.792 RESID 144 (N): HA 4.832 4.832 4.858 -0.026 RESID 144 (N): C 174.980 174.980 174.971 0.009 RESID 144 (N): CA 52.450 52.450 52.177 0.273 RESID 144 (N): CB 40.720 40.720 41.134 -0.414 RESID 144 (N): H 7.606 7.606 7.688 -0.082 RESID 145 (I): N 109.260 109.260 121.914 -12.654 RESID 145 (I): HA 3.993 3.993 3.843 0.150 RESID 145 (I): C 175.850 175.850 175.465 0.385 RESID 145 (I): CA 64.080 64.080 62.723 1.357 RESID 145 (I): CB 35.110 35.110 38.317 -3.207 RESID 145 (I): H 7.717 7.717 8.336 -0.619 RESID 146 (K): N 118.050 118.050 117.820 0.230 RESID 146 (K): HA 3.994 3.994 4.195 -0.201 RESID 146 (K): C 176.360 176.360 175.851 0.509 RESID 146 (K): CA 57.150 57.150 55.614 1.536 RESID 146 (K): CB 31.010 31.010 31.750 -0.740 RESID 146 (K): H 8.012 8.012 8.148 -0.136 RESID 147 (D): N 122.790 122.790 121.008 1.782 RESID 147 (D): HA 4.306 4.306 4.582 -0.276 RESID 147 (D): C 176.450 176.450 176.599 -0.149 RESID 147 (D): CA 55.230 55.230 54.126 1.104 RESID 147 (D): CB 44.120 44.120 43.752 0.368 RESID 147 (D): H 7.182 7.182 7.290 -0.108 RESID 148 (D): N 128.410 128.410 124.214 4.196 RESID 148 (D): HA 4.451 4.451 4.291 0.160 RESID 148 (D): C 177.980 177.980 178.050 -0.070 RESID 148 (D): CA 57.750 57.750 57.532 0.217 RESID 148 (D): CB 41.120 41.120 40.987 0.133 RESID 148 (D): H 8.927 8.927 8.666 0.261 RESID 149 (R): N 117.420 117.420 117.261 0.159 RESID 149 (R): HA 4.162 4.162 4.066 0.096 RESID 149 (R): C 177.710 177.710 178.319 -0.609 RESID 149 (R): CA 58.690 58.690 58.106 0.584 RESID 149 (R): H 9.733 9.733 8.539 1.194 RESID 150 (T): N 107.520 107.520 116.018 -8.498 RESID 150 (T): HA 4.094 4.094 3.696 0.398 RESID 150 (T): C 177.170 177.170 176.552 0.618 RESID 150 (T): CA 62.160 62.160 66.106 -3.946 RESID 150 (T): CB 69.940 69.940 68.361 1.579 RESID 150 (T): H 7.688 7.688 7.473 0.215 RESID 151 (N): N 121.660 121.660 120.651 1.009 RESID 151 (N): HA 4.522 4.522 4.471 0.051 RESID 151 (N): C 177.520 177.520 177.537 -0.017 RESID 151 (N): CA 57.620 57.620 56.896 0.724 RESID 151 (N): CB 38.350 38.350 38.283 0.067 RESID 151 (N): H 8.717 8.717 8.674 0.043 RESID 152 (T): N 112.410 112.410 116.346 -3.936 RESID 152 (T): HA 3.988 3.988 4.079 -0.091 RESID 152 (T): C 177.340 177.340 176.460 0.880 RESID 152 (T): CA 65.410 65.410 67.080 -1.670 RESID 152 (T): CB 68.280 68.280 68.616 -0.336 RESID 152 (T): H 7.823 7.823 8.151 -0.328 RESID 153 (W): N 124.340 124.340 123.249 1.091 RESID 153 (W): HA 4.267 4.267 4.450 -0.183 RESID 153 (W): CA 63.010 63.010 60.942 2.068 RESID 153 (W): H 8.072 8.072 7.580 0.492 RESID 154 (F): N 118.820 118.820 118.597 0.223 RESID 154 (F): HA 4.238 4.238 3.991 0.247 RESID 154 (F): C 178.960 178.960 178.350 0.610 RESID 154 (F): CA 64.680 64.680 62.293 2.387 RESID 154 (F): H 7.802 7.802 8.825 -1.023 RESID 155 (V): N 124.010 124.010 116.014 7.996 RESID 155 (V): HA 4.605 4.605 4.398 0.207 RESID 155 (V): C 180.440 180.440 177.137 3.303 RESID 155 (V): CA 66.270 66.270 64.963 1.308 RESID 155 (V): H 8.699 8.699 8.589 0.110 RESID 156 (A): N 121.800 121.800 120.204 1.596 RESID 156 (A): HA 4.156 4.156 4.149 0.007 RESID 156 (A): C 178.070 178.070 178.329 -0.259 RESID 156 (A): CA 54.200 54.200 53.851 0.349 RESID 156 (A): CB 18.210 18.210 18.525 -0.315 RESID 156 (A): H 7.984 7.984 7.383 0.601 RESID 157 (H): N 113.440 113.440 116.051 -2.611 RESID 157 (H): HA 4.685 4.685 4.311 0.374 RESID 157 (H): C 173.010 173.010 175.414 -2.404 RESID 157 (H): CA 56.900 56.900 56.827 0.073 RESID 157 (H): CB 28.210 28.210 30.798 -2.588 RESID 157 (H): H 7.391 7.391 7.857 -0.466 RESID 158 (G): N 104.180 104.180 106.164 -1.984 RESID 158 (G): C 174.420 174.420 173.824 0.596 RESID 158 (G): CA 46.030 46.030 44.755 1.275 RESID 158 (G): H 7.648 7.648 7.599 0.049 RESID 159 (F): N 118.540 118.540 122.287 -3.747 RESID 159 (F): HA 4.599 4.599 4.792 -0.193 RESID 159 (F): C 175.080 175.080 174.940 0.140 RESID 159 (F): CA 57.750 57.750 56.663 1.087 RESID 159 (F): CB 40.400 40.400 39.847 0.553 RESID 159 (F): H 8.313 8.313 8.793 -0.480 RESID 160 (K): N 120.730 120.730 125.221 -4.491 RESID 160 (K): HA 4.686 4.686 4.483 0.203 RESID 160 (K): C 178.230 178.230 177.090 1.140 RESID 160 (K): CA 55.060 55.060 55.737 -0.677 RESID 160 (K): CB 33.530 33.530 34.065 -0.535 RESID 160 (K): H 9.017 9.017 8.769 0.248 RESID 161 (V): N 124.990 124.990 126.575 -1.585 RESID 161 (V): HA 3.468 3.468 3.839 -0.371 RESID 161 (V): C 178.090 178.090 177.608 0.482 RESID 161 (V): CA 67.460 67.460 65.480 1.980 RESID 161 (V): CB 31.320 31.320 31.266 0.054 RESID 161 (V): H 8.701 8.701 8.888 -0.187 RESID 162 (A): N 118.140 118.140 119.529 -1.389 RESID 162 (A): HA 4.194 4.194 4.214 -0.020 RESID 162 (A): C 178.640 178.640 177.856 0.784 RESID 162 (A): CA 54.250 54.250 54.045 0.205 RESID 162 (A): CB 19.160 19.160 18.264 0.896 RESID 162 (A): H 8.482 8.482 8.116 0.366 RESID 163 (E): N 115.120 115.120 115.040 0.080 RESID 163 (E): HA 4.454 4.454 4.470 -0.016 RESID 163 (E): C 176.110 176.110 176.217 -0.107 RESID 163 (E): CA 55.570 55.570 56.639 -1.069 RESID 163 (E): CB 30.690 30.690 31.208 -0.518 RESID 163 (E): H 7.622 7.622 7.969 -0.347 RESID 164 (L): N 121.040 121.040 117.058 3.982 RESID 164 (L): HA 5.020 5.020 4.972 0.048 RESID 164 (L): C 177.940 177.940 175.649 2.291 RESID 164 (L): CA 54.160 54.160 53.396 0.764 RESID 164 (L): CB 42.850 42.850 43.619 -0.769 RESID 164 (L): H 7.340 7.340 7.363 -0.023 RESID 165 (N): N 120.320 120.320 118.743 1.577 RESID 165 (N): HA 4.587 4.587 4.831 -0.244 RESID 165 (N): C 176.750 176.750 174.382 2.368 RESID 165 (N): CA 52.190 52.190 51.413 0.776 RESID 165 (N): CB 39.690 39.690 40.870 -1.180 RESID 165 (N): H 8.419 8.419 8.534 -0.115 RESID 166 (D): N 120.010 120.010 119.590 0.420 RESID 166 (D): HA 4.435 4.435 4.471 -0.036 RESID 166 (D): C 175.620 175.620 175.119 0.501 RESID 166 (D): CA 53.350 53.350 54.678 -1.328 RESID 166 (D): CB 38.900 38.900 40.802 -1.902 RESID 166 (D): H 8.299 8.299 8.443 -0.144 RESID 167 (V): N 121.580 121.580 124.636 -3.056 RESID 167 (V): HA 4.220 4.220 4.367 -0.147 RESID 167 (V): C 175.530 175.530 174.708 0.822 RESID 167 (V): CA 61.520 61.520 59.282 2.238 RESID 167 (V): CB 33.930 33.930 35.841 -1.911 RESID 167 (V): H 7.361 7.361 8.101 -0.740 RESID 168 (T): N 116.400 116.400 117.812 -1.412 RESID 168 (T): HA 4.816 4.816 4.556 0.260 RESID 168 (T): C 175.570 175.570 175.719 -0.149 RESID 168 (T): CA 61.430 61.430 62.265 -0.835 RESID 168 (T): CB 70.970 70.970 69.465 1.506 RESID 168 (T): H 8.142 8.142 8.221 -0.079 RESID 169 (L): N 118.800 118.800 125.474 -6.674 RESID 169 (L): HA 3.944 3.944 4.121 -0.177 RESID 169 (L): C 179.070 179.070 177.991 1.079 RESID 169 (L): CA 58.440 58.440 58.015 0.425 RESID 169 (L): CB 41.120 41.120 42.287 -1.167 RESID 169 (L): H 8.237 8.237 8.911 -0.674 RESID 170 (E): N 116.560 116.560 118.203 -1.643 RESID 170 (E): HA 4.010 4.010 3.973 0.037 RESID 170 (E): C 178.900 178.900 178.355 0.545 RESID 170 (E): CA 59.810 59.810 59.505 0.305 RESID 170 (E): CB 29.510 29.510 29.418 0.092 RESID 170 (E): H 8.474 8.474 8.365 0.109 RESID 171 (K): N 120.690 120.690 120.394 0.296 RESID 171 (K): HA 4.136 4.136 4.107 0.029 RESID 171 (K): C 178.920 178.920 178.864 0.056 RESID 171 (K): CA 59.080 59.080 59.036 0.044 RESID 171 (K): H 7.684 7.684 7.363 0.321 RESID 172 (L): N 118.480 118.480 120.574 -2.094 RESID 172 (L): HA 3.951 3.951 4.096 -0.145 RESID 172 (L): C 177.940 177.940 178.443 -0.503 RESID 172 (L): CA 58.520 58.520 57.784 0.736 RESID 172 (L): CB 41.830 41.830 41.181 0.649 RESID 172 (L): H 8.138 8.138 8.353 -0.215 RESID 173 (A): N 118.900 118.900 121.099 -2.199 RESID 173 (A): HA 3.817 3.817 3.903 -0.086 RESID 173 (A): C 180.050 180.050 179.245 0.805 RESID 173 (A): CA 55.870 55.870 55.275 0.595 RESID 173 (A): CB 18.610 18.610 18.197 0.413 RESID 173 (A): H 8.739 8.739 8.611 0.128 RESID 174 (T): N 113.320 113.320 113.329 -0.009 RESID 174 (T): HA 3.968 3.968 4.094 -0.126 RESID 174 (T): C 176.300 176.300 176.739 -0.439 RESID 174 (T): CA 67.080 67.080 65.714 1.366 RESID 174 (T): CB 69.390 69.390 68.664 0.726 RESID 174 (T): H 7.603 7.603 7.780 -0.177 RESID 175 (V): N 119.380 119.380 122.432 -3.052 RESID 175 (V): HA 3.965 3.965 3.724 0.241 RESID 175 (V): C 177.960 177.960 177.105 0.855 RESID 175 (V): CA 66.010 66.010 67.021 -1.011 RESID 175 (V): CB 31.560 31.560 31.630 -0.070 RESID 175 (V): H 7.558 7.558 7.679 -0.121 RESID 176 (V): N 119.720 119.720 120.455 -0.735 RESID 176 (V): HA 3.529 3.529 3.518 0.011 RESID 176 (V): C 178.030 178.030 176.787 1.243 RESID 176 (V): CA 67.980 67.980 66.308 1.672 RESID 176 (V): CB 31.010 31.010 31.714 -0.704 RESID 176 (V): H 8.583 8.583 8.392 0.191 RESID 177 (N): N 117.380 117.380 118.337 -0.957 RESID 177 (N): HA 4.364 4.364 4.323 0.041 RESID 177 (N): C 178.070 178.070 176.980 1.090 RESID 177 (N): CA 57.030 57.030 56.684 0.345 RESID 177 (N): CB 38.820 38.820 38.550 0.270 RESID 177 (N): H 8.386 8.386 8.349 0.037 RESID 178 (E): N 118.920 118.920 120.100 -1.180 RESID 178 (E): HA 3.962 3.962 4.034 -0.072 RESID 178 (E): C 177.660 177.660 178.726 -1.066 RESID 178 (E): CA 59.340 59.340 59.166 0.174 RESID 178 (E): CB 29.660 29.660 29.790 -0.130 RESID 178 (E): H 7.940 7.940 7.800 0.140 RESID 179 (L): N 118.680 118.680 120.202 -1.522 RESID 179 (L): HA 4.425 4.425 4.232 0.193 RESID 179 (L): C 178.540 178.540 179.325 -0.785 RESID 179 (L): CA 58.390 58.390 57.843 0.547 RESID 179 (L): CB 43.170 43.170 42.020 1.150 RESID 179 (L): H 7.505 7.505 7.782 -0.277 RESID 180 (V): N 114.380 114.380 113.566 0.814 RESID 180 (V): HA 3.788 3.788 4.155 -0.367 RESID 180 (V): C 176.770 176.770 177.199 -0.429 RESID 180 (V): CA 66.350 66.350 64.680 1.670 RESID 180 (V): CB 31.950 31.950 30.852 1.098 RESID 180 (V): H 8.500 8.500 8.234 0.266 RESID 181 (S): N 111.600 111.600 114.800 -3.200 RESID 181 (S): HA 4.649 4.649 4.499 0.150 RESID 181 (S): C 172.870 172.870 173.760 -0.890 RESID 181 (S): CA 57.410 57.410 58.470 -1.060 RESID 181 (S): CB 63.940 63.940 63.913 0.026 RESID 181 (S): H 7.719 7.719 7.561 0.158 RESID 182 (H): N 124.590 124.590 119.614 4.976 RESID 182 (H): HA 4.144 4.144 4.736 -0.592 RESID 182 (H): C 177.890 177.890 175.853 2.037 RESID 182 (H): CA 59.040 59.040 54.755 4.285 RESID 182 (H): CB 31.950 31.950 30.952 0.998 RESID 182 (H): H 7.181 7.181 7.458 -0.277 RESID 183 (K): N 127.600 127.600 124.860 2.740 RESID 183 (K): HA 4.001 4.001 3.949 0.052 RESID 183 (K): C 179.450 179.450 177.750 1.700 RESID 183 (K): CA 60.230 60.230 59.702 0.528 RESID 183 (K): CB 32.190 32.190 31.889 0.301 RESID 183 (K): H 8.602 8.602 8.872 -0.270 RESID 184 (D): N 123.690 123.690 119.589 4.101 RESID 184 (D): HA 4.868 4.868 4.569 0.299 RESID 184 (D): C 178.600 178.600 178.069 0.531 RESID 184 (D): CA 58.570 58.570 57.251 1.319 RESID 184 (D): CB 41.510 41.510 41.355 0.155 RESID 184 (D): H 10.904 10.904 8.209 2.695 RESID 185 (M): N 122.140 122.140 119.812 2.328 RESID 185 (M): HA 4.139 4.139 4.154 -0.015 RESID 185 (M): C 177.810 177.810 178.012 -0.202 RESID 185 (M): CA 58.480 58.480 57.448 1.032 RESID 185 (M): CB 34.480 34.480 31.830 2.650 RESID 185 (M): H 7.424 7.424 7.155 0.269 RESID 186 (I): N 119.110 119.110 119.433 -0.323 RESID 186 (I): HA 3.628 3.628 3.422 0.206 RESID 186 (I): C 178.010 178.010 177.837 0.173 RESID 186 (I): CA 64.850 64.850 65.641 -0.792 RESID 186 (I): H 8.262 8.262 8.188 0.074 RESID 187 (Y): N 119.020 119.020 120.847 -1.827 RESID 187 (Y): HA 4.115 4.115 4.089 0.026 RESID 187 (Y): C 178.810 178.810 177.539 1.271 RESID 187 (Y): CA 62.240 62.240 61.892 0.349 RESID 187 (Y): CB 45.770 45.770 38.311 7.459 RESID 187 (Y): H 7.768 7.768 7.774 -0.006 RESID 188 (I): N 118.750 118.750 119.813 -1.063 RESID 188 (I): HA 3.418 3.418 3.287 0.131 RESID 188 (I): C 176.920 176.920 177.858 -0.938 RESID 188 (I): CA 65.710 65.710 64.596 1.114 RESID 188 (I): CB 37.800 37.800 37.501 0.299 RESID 188 (I): H 8.217 8.217 7.935 0.282 RESID 189 (N): N 118.890 118.890 118.130 0.760 RESID 189 (N): HA 4.306 4.306 4.278 0.028 RESID 189 (N): C 178.600 178.600 176.567 2.033 RESID 189 (N): CA 56.900 56.900 56.357 0.543 RESID 189 (N): CB 38.190 38.190 38.642 -0.452 RESID 189 (N): H 8.401 8.401 8.420 -0.019 RESID 190 (D): N 119.770 119.770 120.165 -0.395 RESID 190 (D): HA 4.326 4.326 4.406 -0.080 RESID 190 (D): C 178.450 178.450 177.808 0.642 RESID 190 (D): CA 57.670 57.670 56.922 0.747 RESID 190 (D): CB 41.120 41.120 41.133 -0.013 RESID 190 (D): H 8.351 8.351 8.131 0.220 RESID 191 (A): N 121.840 121.840 122.356 -0.516 RESID 191 (A): HA 3.943 3.943 3.979 -0.036 RESID 191 (A): C 180.120 180.120 179.097 1.023 RESID 191 (A): CA 54.800 54.800 54.620 0.180 RESID 191 (A): CB 18.530 18.530 18.293 0.237 RESID 191 (A): H 7.883 7.883 8.193 -0.310 RESID 192 (M): N 115.660 115.660 116.920 -1.260 RESID 192 (M): HA 4.329 4.329 4.165 0.164 RESID 192 (M): C 178.330 178.330 177.756 0.574 RESID 192 (M): CA 56.470 56.470 55.579 0.891 RESID 192 (M): H 8.235 8.235 8.013 0.222 RESID 193 (K): N 120.910 120.910 121.345 -0.435 RESID 193 (K): HA 4.034 4.034 3.950 0.084 RESID 193 (K): C 178.200 178.200 179.034 -0.834 RESID 193 (K): CA 59.850 59.850 59.206 0.644 RESID 193 (K): CB 32.590 32.590 31.823 0.767 RESID 193 (K): H 7.642 7.642 7.717 -0.075 RESID 194 (Q): N 116.010 116.010 117.962 -1.952 RESID 194 (Q): HA 4.190 4.190 3.997 0.193 RESID 194 (Q): C 177.150 177.150 178.212 -1.062 RESID 194 (Q): CA 58.010 58.010 58.905 -0.895 RESID 194 (Q): CB 29.190 29.190 28.612 0.578 RESID 194 (Q): H 7.899 7.899 7.753 0.146 RESID 195 (N): N 117.220 117.220 118.739 -1.519 RESID 195 (N): HA 4.696 4.696 4.266 0.430 RESID 195 (N): C 175.920 175.920 177.283 -1.363 RESID 195 (N): CA 54.970 54.970 56.220 -1.250 RESID 195 (N): H 7.806 7.806 7.992 -0.186 RESID 196 (V): N 119.950 119.950 115.054 4.896 RESID 196 (V): HA 3.704 3.704 3.731 -0.027 RESID 196 (V): CA 65.030 65.030 65.714 -0.684 RESID 196 (V): H 7.987 7.987 8.303 -0.316 RESID 197 (D): N 121.220 121.220 122.172 -0.952 RESID 197 (D): HA 4.487 4.487 4.411 0.076 RESID 197 (D): C 177.240 177.240 178.162 -0.922 RESID 197 (D): CA 56.210 56.210 57.775 -1.565 RESID 197 (D): CB 40.800 40.800 41.076 -0.276 RESID 197 (D): H 8.306 8.306 7.815 0.491 RESID 198 (K): N 118.860 118.860 120.573 -1.713 RESID 198 (K): HA 4.228 4.228 4.112 0.116 RESID 198 (K): C 177.300 177.300 179.372 -2.072 RESID 198 (K): CA 57.540 57.540 59.754 -2.213 RESID 198 (K): CB 33.060 33.060 32.642 0.418 RESID 198 (K): H 7.739 7.739 8.175 -0.436 RESID 199 (W): N 120.960 120.960 119.059 1.901 RESID 199 (W): HA 4.823 4.823 4.642 0.181 RESID 199 (W): C 177.450 177.450 179.069 -1.619 RESID 199 (W): CA 57.800 57.800 58.878 -1.078 RESID 199 (W): CB 30.060 30.060 29.183 0.877 RESID 199 (W): H 7.947 7.947 8.720 -0.773 RESID 200 (T): N 113.940 113.940 113.940 0.000 RESID 200 (T): HA 4.449 4.449 4.118 0.331 RESID 200 (T): C 175.700 175.700 176.584 -0.884 RESID 200 (T): CA 62.930 62.930 66.424 -3.494 RESID 200 (T): CB 70.730 70.730 68.585 2.145 RESID 200 (T): H 8.231 8.231 8.768 -0.537 RESID 201 (K): N 123.250 123.250 122.081 1.169 RESID 201 (K): HA 3.885 3.885 4.015 -0.130 RESID 201 (K): C 178.170 178.170 178.689 -0.519 RESID 201 (K): CA 59.040 59.040 60.005 -0.965 RESID 201 (K): CB 32.980 32.980 32.339 0.641 RESID 201 (K): H 8.309 8.309 8.489 -0.180 RESID 202 (E): N 119.370 119.370 120.105 -0.735 RESID 202 (E): HA 4.078 4.078 3.992 0.086 RESID 202 (E): C 178.770 178.770 178.168 0.602 RESID 202 (E): CA 59.290 59.290 59.804 -0.514 RESID 202 (E): CB 29.660 29.660 29.589 0.071 RESID 202 (E): H 8.503 8.503 8.370 0.133 RESID 203 (E): N 121.080 121.080 119.240 1.840 RESID 203 (E): HA 4.075 4.075 4.058 0.017 RESID 203 (E): C 178.320 178.320 179.264 -0.944 RESID 203 (E): CA 59.080 59.080 59.325 -0.245 RESID 203 (E): CB 30.060 30.060 29.607 0.453 RESID 203 (E): H 8.108 8.108 8.272 -0.164 RESID 204 (S): N 115.190 115.190 115.992 -0.802 RESID 204 (S): HA 4.060 4.060 4.182 -0.122 RESID 204 (S): C 176.710 176.710 176.267 0.443 RESID 204 (S): CA 61.730 61.730 62.315 -0.585 RESID 204 (S): CB 64.490 64.490 62.910 1.580 RESID 204 (S): H 8.190 8.190 8.541 -0.351 RESID 205 (E): N 122.020 122.020 122.387 -0.367 RESID 205 (E): HA 4.070 4.070 3.970 0.100 RESID 205 (E): C 178.430 178.430 178.805 -0.375 RESID 205 (E): CA 58.570 58.570 59.677 -1.107 RESID 205 (E): CB 29.660 29.660 29.735 -0.075 RESID 205 (E): H 8.032 8.032 8.174 -0.142 RESID 206 (R): N 120.800 120.800 118.317 2.483 RESID 206 (R): HA 4.032 4.032 4.108 -0.076 RESID 206 (R): C 178.490 178.490 178.863 -0.373 RESID 206 (R): CA 59.160 59.160 58.754 0.406 RESID 206 (R): CB 30.690 30.690 29.879 0.811 RESID 206 (R): H 7.862 7.862 8.291 -0.429 RESID 207 (L): N 119.620 119.620 121.964 -2.344 RESID 207 (L): HA 4.039 4.039 4.120 -0.081 RESID 207 (L): C 179.010 179.010 178.309 0.701 RESID 207 (L): CA 57.500 57.500 57.408 0.092 RESID 207 (L): CB 41.910 41.910 41.642 0.268 RESID 207 (L): H 8.038 8.038 7.933 0.105 RESID 208 (A): N 122.280 122.280 121.980 0.300 RESID 208 (A): HA 4.027 4.027 4.000 0.027 RESID 208 (A): C 179.450 179.450 179.493 -0.043 RESID 208 (A): CA 54.800 54.800 55.166 -0.366 RESID 208 (A): CB 18.690 18.690 18.319 0.371 RESID 208 (A): H 7.922 7.922 8.507 -0.585 RESID 209 (M): N 117.230 117.230 119.067 -1.837 RESID 209 (M): HA 4.240 4.240 4.500 -0.260 RESID 209 (M): C 178.130 178.130 178.172 -0.042 RESID 209 (M): CA 57.750 57.750 58.435 -0.685 RESID 209 (M): CB 32.590 32.590 33.009 -0.419 RESID 209 (M): H 7.856 7.856 8.225 -0.369 RESID 210 (M): N 118.960 118.960 119.996 -1.036 RESID 210 (M): HA 4.193 4.193 4.208 -0.015 RESID 210 (M): C 177.680 177.680 176.998 0.682 RESID 210 (M): CA 57.580 57.580 56.673 0.907 RESID 210 (M): CB 32.820 32.820 31.938 0.882 RESID 210 (M): H 7.921 7.921 8.102 -0.181 RESID 211 (A): N 122.780 122.780 121.774 1.006 RESID 211 (A): HA 4.197 4.197 4.032 0.165 RESID 211 (A): C 178.820 178.820 180.135 -1.315 RESID 211 (A): CA 53.860 53.860 55.138 -1.278 RESID 211 (A): CB 19.080 19.080 17.959 1.121 RESID 211 (A): H 7.941 7.941 8.211 -0.270 RESID 212 (E): N 118.610 118.610 118.015 0.595 RESID 212 (E): HA 4.150 4.150 4.046 0.104 RESID 212 (E): C 177.620 177.620 178.858 -1.238 RESID 212 (E): CA 57.970 57.970 58.549 -0.579 RESID 212 (E): CB 29.980 29.980 29.547 0.433 RESID 212 (E): H 8.036 8.036 7.984 0.052 RESID 213 (Q): N 118.890 118.890 117.324 1.566 RESID 213 (Q): HA 4.246 4.246 4.191 0.055 RESID 213 (Q): C 177.300 177.300 177.013 0.287 RESID 213 (Q): CA 57.030 57.030 57.142 -0.112 RESID 213 (Q): CB 29.350 29.350 30.165 -0.815 RESID 213 (Q): H 8.102 8.102 7.713 0.389 RESID 214 (G): N 108.550 108.550 106.866 1.684 RESID 214 (G): C 174.660 174.660 172.996 1.664 RESID 214 (G): CA 46.030 46.030 44.733 1.298 RESID 214 (G): H 8.149 8.149 8.200 -0.051 RESID 215 (I): N 119.390 119.390 121.905 -2.515 RESID 215 (I): HA 4.088 4.088 4.207 -0.119 RESID 215 (I): C 176.790 176.790 176.017 0.773 RESID 215 (I): CA 62.070 62.070 60.247 1.823 RESID 215 (I): CB 38.590 38.590 39.212 -0.621 RESID 215 (I): H 7.821 7.821 8.044 -0.223 RESID 216 (S): N 118.090 118.090 125.340 -7.250 RESID 216 (S): HA 4.442 4.442 4.539 -0.097 RESID 216 (S): C 175.400 175.400 174.682 0.718 RESID 216 (S): CA 58.990 58.990 58.144 0.846 RESID 216 (S): CB 64.180 64.180 62.747 1.433 RESID 216 (S): H 8.249 8.249 8.702 -0.453 RESID 217 (G): N 110.740 110.740 111.986 -1.246 RESID 217 (G): C 174.130 174.130 173.585 0.545 RESID 217 (G): CA 45.650 45.650 44.716 0.934 RESID 217 (G): H 8.291 8.291 8.384 -0.093 RESID 218 (A): N 123.590 123.590 128.726 -5.136 RESID 218 (A): HA 4.295 4.295 4.385 -0.090 RESID 218 (A): C 178.000 178.000 177.162 0.838 RESID 218 (A): CA 52.920 52.920 51.733 1.188 RESID 218 (A): CB 19.400 19.400 19.096 0.304 RESID 218 (A): H 8.077 8.077 8.234 -0.157 RESID 219 (K): N 120.070 120.070 123.930 -3.860 RESID 219 (K): HA 4.355 4.355 4.504 -0.149 RESID 219 (K): C 176.920 176.920 175.923 0.997 RESID 219 (K): CA 56.470 56.470 56.112 0.358 RESID 219 (K): CB 31.010 31.010 32.972 -1.962 RESID 219 (K): H 8.223 8.223 8.138 0.085 RESID 220 (G): N 109.790 109.790 112.885 -3.095 RESID 220 (G): C 174.360 174.360 173.240 1.120 RESID 220 (G): CA 45.650 45.650 44.940 0.710 RESID 220 (G): H 8.447 8.447 8.671 -0.224 RESID 221 (K): N 120.320 120.320 116.566 3.754 RESID 221 (K): HA 4.353 4.353 4.488 -0.135 RESID 221 (K): C 176.450 176.450 174.766 1.684 RESID 221 (K): CA 56.470 56.470 55.235 1.235 RESID 221 (K): CB 33.530 33.530 34.086 -0.556 RESID 221 (K): H 8.116 8.116 7.743 0.373 RESID 222 (K): N 123.860 123.860 122.541 1.319 RESID 222 (K): HA 4.346 4.346 4.678 -0.332 RESID 222 (K): C 175.320 175.320 175.994 -0.674 RESID 222 (K): CA 56.430 56.430 56.551 -0.121 RESID 222 (K): CB 33.450 33.450 32.446 1.004 RESID 222 (K): H 8.419 8.419 8.642 -0.223 N HA C CA CB H RESID 3 (G): 0.576 ----- 1.797 1.036 ----- 0.046 RESID 4 (I): -1.821 -0.312 1.676 0.230 -0.040 -0.254 RESID 5 (E): -2.680 -0.363 1.157 1.373 2.621 -0.185 RESID 6 (G): -1.229 ----- -0.096 1.310 ----- -0.233 RESID 7 (C): -3.080 ----- ----- ----- ----- 0.339 RESID 8 (T): -4.651 -0.126 ----- ----- ----- 0.217 RESID 9 (E): -4.948 ----- ----- ----- ----- -0.098 RESID 10 (D): -3.793 -0.142 ----- ----- ----- -0.420 RESID 11 (E): -4.929 0.201 ----- ----- ----- -0.423 RESID 12 (K): 3.680 0.259 1.586 ----- ----- -0.038 RESID 13 (R): -0.862 -0.034 -0.245 0.769 1.084 -0.037 RESID 14 (D): -2.151 0.075 0.319 0.197 0.800 -0.508 RESID 15 (S): -0.122 0.184 0.945 -1.288 0.927 0.193 RESID 16 (V): -6.366 -0.259 1.740 0.734 ----- -0.099 RESID 17 (V): -2.904 -0.301 0.925 1.050 -0.599 -0.196 RESID 18 (E): -2.610 -0.403 0.934 2.242 -1.089 -0.222 RESID 19 (G): 2.496 ----- 1.152 0.123 ----- -0.053 RESID 20 (A): -1.547 -0.580 2.350 1.276 -1.889 0.467 RESID 21 (T): -2.988 -0.151 1.254 -0.008 -0.064 -0.401 RESID 22 (S): -5.527 -0.252 -0.186 0.619 1.445 -0.652 RESID 23 (V): -0.152 -0.275 0.989 1.140 3.219 -0.362 RESID 24 (E): 0.126 -0.159 1.125 0.468 -1.506 0.379 RESID 25 (A): -0.845 -0.150 1.287 0.577 0.402 -0.178 RESID 26 (S): 5.150 0.159 -1.028 -0.050 1.463 0.582 RESID 27 (L): 2.176 -0.021 -0.697 2.007 0.152 0.473 RESID 28 (K): -2.175 -0.250 -0.226 1.804 0.539 0.449 RESID 29 (E): 0.521 -0.068 1.053 0.419 ----- -1.040 RESID 30 (Q): 0.370 -0.166 -0.257 1.426 0.905 0.628 RESID 31 (I): -1.599 -0.109 0.662 1.285 -7.522 0.785 RESID 32 (D): -1.768 -0.141 0.388 -0.175 0.410 0.051 RESID 33 (W): -0.446 -0.235 2.005 1.271 ----- 0.316 RESID 34 (L): 0.173 0.050 0.275 1.109 ----- 1.050 RESID 35 (A): -1.496 0.037 1.188 1.043 -0.036 0.512 RESID 36 (E): -2.047 0.325 -0.667 0.110 -0.037 -0.287 RESID 37 (R): -1.135 0.629 -0.385 -0.902 0.534 -0.559 RESID 38 (Y): -1.372 0.215 -1.645 -1.166 0.309 -0.058 RESID 39 (S): -4.294 0.117 0.434 -1.447 1.095 0.297 RESID 40 (A): 3.663 -0.435 0.237 1.798 -1.247 -0.467 RESID 41 (D): -3.961 -0.318 0.303 -0.183 -2.821 -0.363 RESID 42 (L): 4.543 -0.426 0.749 0.886 0.825 0.571 RESID 43 (T): -0.521 -0.219 0.197 1.188 0.434 0.843 RESID 44 (N): 0.754 0.004 -0.160 -0.589 0.162 -0.028 RESID 45 (K): -0.883 -0.101 0.269 -0.451 0.298 -0.197 RESID 46 (D): -1.116 0.100 0.503 -1.016 -1.942 -0.250 RESID 47 (T): -0.159 -2.071 ----- 1.091 1.040 -0.214 RESID 48 (S): -1.393 -0.410 ----- -1.012 ----- 0.113 RESID 49 (K): -4.577 0.540 1.761 -1.687 0.791 -0.579 RESID 50 (W): -0.258 0.027 -0.857 0.548 -0.477 -0.855 RESID 51 (N): 1.527 0.101 0.377 -0.079 -1.264 0.124 RESID 52 (T): -0.626 0.086 -0.670 2.342 -0.889 -0.202 RESID 53 (D): -0.019 -0.051 0.513 0.788 -0.727 0.620 RESID 54 (E): -0.855 -0.133 0.910 0.429 0.347 -0.863 RESID 55 (K): -0.571 0.086 0.191 -0.826 -0.669 0.560 RESID 56 (V): 0.555 -0.222 -0.027 -0.972 0.216 -0.098 RESID 57 (K): 5.411 -0.363 -0.026 0.831 0.589 0.175 RESID 58 (E): -3.229 -0.095 -1.345 0.260 0.315 -0.128 RESID 59 (L): -1.839 0.131 -0.582 -0.158 2.086 -0.477 RESID 60 (L): -1.764 0.107 1.535 0.163 3.163 -0.289 RESID 61 (N): 5.156 -0.033 0.257 0.563 0.098 1.177 RESID 62 (E): 5.726 0.241 -0.074 0.697 -0.871 0.530 RESID 63 (K): -1.122 0.231 -0.895 -0.151 0.065 -0.413 RESID 64 (A): -0.841 -0.542 -0.850 1.814 1.677 0.163 RESID 65 (V): -2.929 -0.363 1.390 1.642 -0.349 -0.397 RESID 66 (G): 1.982 ----- ----- 0.659 ----- -0.362 RESID 67 (I): 1.070 0.277 -0.320 -1.572 ----- 0.501 RESID 68 (E): 6.703 -0.335 -0.324 2.105 1.321 0.796 RESID 69 (S): -2.465 -0.229 0.531 1.681 -0.108 -0.089 RESID 70 (R): -1.745 -0.132 -0.308 1.661 ----- -1.118 RESID 71 (L): -2.547 -0.287 1.544 1.054 -1.082 -0.227 RESID 72 (L): -0.684 0.059 0.446 0.022 0.583 0.904 RESID 73 (A): 0.714 0.233 1.350 0.583 0.396 -0.196 RESID 74 (I): -0.297 -0.813 0.890 -0.891 ----- -0.404 RESID 75 (A): 4.758 -0.267 -0.245 0.793 1.147 0.484 RESID 76 (K): 0.815 -0.598 0.723 0.879 0.536 0.236 RESID 77 (E): -0.774 0.247 -0.359 -1.030 ----- -0.241 RESID 78 (F): -1.282 -0.143 -2.198 ----- ----- -0.308 RESID 79 (H): 2.065 -0.127 ----- 1.218 ----- -0.413 RESID 80 (K): 1.093 0.117 0.332 1.129 -0.895 -0.093 RESID 81 (L): 0.286 -0.105 -0.626 1.037 -0.637 0.462 RESID 82 (K): 1.798 ----- -1.574 1.422 2.585 -0.180 RESID 83 (S): -2.048 -0.365 -1.173 -0.584 0.272 0.023 RESID 84 (V): 0.177 -0.105 1.403 0.932 ----- 0.045 RESID 85 (L): -0.343 -0.292 0.893 1.842 2.333 0.171 RESID 86 (C): -0.685 0.043 -0.758 0.716 2.241 -0.175 RESID 87 (T): -0.468 -0.391 0.182 -0.677 0.068 -0.520 RESID 88 (G): -4.068 ----- 0.180 1.251 ----- 0.090 RESID 89 (V): -0.929 0.006 0.038 -0.251 2.205 0.164 RESID 90 (N): 2.175 -0.210 0.426 1.366 -0.792 0.219 RESID 91 (E): 5.964 -0.288 0.953 2.253 ----- 0.306 RESID 92 (T): 2.473 -0.785 ----- ----- ----- 0.591 RESID 93 (P): ----- -0.109 -0.820 0.163 0.209 ----- RESID 94 (A): -2.861 -0.432 -0.039 1.357 -0.213 -0.072 RESID 95 (H): -5.558 0.042 -1.877 -0.185 1.848 -0.538 RESID 96 (V): -6.652 -0.148 0.586 -0.302 1.712 -0.248 RESID 97 (A): 1.953 0.030 0.102 0.321 1.060 0.395 RESID 98 (N): -6.354 0.045 -1.096 -2.368 -0.676 -1.104 RESID 99 (R): -2.027 0.229 0.466 -0.161 -3.616 -0.301 RESID 100 (V): -3.643 -0.079 -1.889 -0.263 -3.908 0.613 RESID 101 (S): 0.863 -1.499 ----- -1.002 ----- 0.125 RESID 102 (P): ----- ----- -0.441 0.533 0.009 ----- RESID 103 (G): -2.840 ----- 1.483 0.279 ----- -0.091 RESID 104 (D): -1.225 0.020 -0.515 0.266 0.057 -0.870 RESID 105 (A): -0.325 -0.326 -1.041 0.511 0.829 0.007 RESID 106 (I): -2.641 0.005 -0.245 -0.986 -0.975 -0.300 RESID 107 (S): -2.055 0.058 -0.435 1.322 1.119 0.048 RESID 108 (M): -0.956 -0.192 -3.304 0.789 ----- 0.503 RESID 109 (L): -1.560 -0.134 -1.256 0.877 ----- -0.572 RESID 110 (Y): -3.210 -0.007 -0.025 0.101 1.020 -0.756 RESID 111 (V): -0.582 -0.129 0.420 -0.464 0.924 -0.375 RESID 112 (L): 0.158 -0.172 -0.727 1.344 0.325 0.015 RESID 113 (S): -1.116 0.018 0.226 1.206 -0.224 -0.158 RESID 114 (I): 1.560 0.018 0.484 0.915 1.367 -0.794 RESID 115 (T): 7.391 -0.369 0.631 1.181 -0.341 0.127 RESID 116 (H): -1.499 -0.633 1.096 3.305 1.329 0.955 RESID 117 (R): 0.354 -0.002 1.097 0.584 0.162 -0.740 RESID 118 (E): 0.249 0.162 1.406 0.051 2.192 0.271 RESID 119 (L): -1.897 0.043 -0.319 -0.681 0.957 0.449 RESID 120 (S): 2.551 -0.029 -0.306 1.011 0.033 -0.152 RESID 121 (S): -0.588 0.088 0.736 1.174 0.055 -0.111 RESID 122 (L): 0.654 0.053 -0.857 -0.239 ----- -0.766 RESID 123 (K): 1.202 -0.142 -0.244 1.406 0.405 0.041 RESID 124 (N): -1.818 0.041 0.261 -0.174 -0.265 -0.750 RESID 125 (K): 2.794 -0.208 -0.759 -1.472 -2.314 -0.012 RESID 126 (I): -2.396 0.625 0.310 1.280 0.123 0.078 RESID 127 (D): -1.384 0.113 0.514 0.516 -0.103 -0.664 RESID 128 (E): -1.297 0.009 1.723 0.277 0.172 -0.315 RESID 129 (W): 5.573 -0.097 1.201 1.740 1.122 1.377 RESID 130 (K): -3.615 -0.100 -0.349 0.764 1.281 0.799 RESID 131 (K): 0.143 -0.013 -0.259 0.493 0.405 -0.122 RESID 132 (V): -0.006 -0.108 0.721 1.494 -0.737 -0.097 RESID 133 (K): 0.528 -0.059 0.378 1.131 0.665 0.257 RESID 134 (A): 0.219 -0.196 1.015 -0.226 1.285 -0.050 RESID 135 (S): -4.841 -0.022 -0.488 1.331 0.465 -0.483 RESID 136 (E): -2.401 ----- -0.594 0.093 0.032 -0.117 RESID 137 (D): -2.309 -0.199 0.759 0.794 0.058 0.581 RESID 138 (G): -0.937 ----- 0.784 -0.150 ----- 0.563 RESID 139 (T): 1.815 -0.568 0.355 3.054 -1.669 0.323 RESID 140 (K): 0.486 0.018 1.413 0.551 0.972 0.094 RESID 141 (V): 1.440 -0.503 -0.585 1.024 ----- -0.062 RESID 142 (I): -2.203 -0.282 -0.100 2.357 ----- -0.170 RESID 143 (Q): -0.244 0.069 1.729 0.401 0.600 1.370 RESID 144 (N): -3.792 -0.026 0.009 0.273 -0.414 -0.082 RESID 145 (I): -12.654 0.150 0.385 1.357 -3.207 -0.619 RESID 146 (K): 0.230 -0.201 0.509 1.536 -0.740 -0.136 RESID 147 (D): 1.782 -0.276 -0.149 1.104 0.368 -0.108 RESID 148 (D): 4.196 0.160 -0.070 0.217 0.133 0.261 RESID 149 (R): 0.159 0.096 -0.609 0.584 ----- 1.194 RESID 150 (T): -8.498 0.398 0.618 -3.946 1.579 0.215 RESID 151 (N): 1.009 0.051 -0.017 0.724 0.067 0.043 RESID 152 (T): -3.936 -0.091 0.880 -1.670 -0.336 -0.328 RESID 153 (W): 1.091 -0.183 ----- 2.068 ----- 0.492 RESID 154 (F): 0.223 0.247 0.610 2.387 ----- -1.023 RESID 155 (V): 7.996 0.207 3.303 1.308 ----- 0.110 RESID 156 (A): 1.596 0.007 -0.259 0.349 -0.315 0.601 RESID 157 (H): -2.611 0.374 -2.404 0.073 -2.588 -0.466 RESID 158 (G): -1.984 ----- 0.596 1.275 ----- 0.049 RESID 159 (F): -3.747 -0.193 0.140 1.087 0.553 -0.480 RESID 160 (K): -4.491 0.203 1.140 -0.677 -0.535 0.248 RESID 161 (V): -1.585 -0.371 0.482 1.980 0.054 -0.187 RESID 162 (A): -1.389 -0.020 0.784 0.205 0.896 0.366 RESID 163 (E): 0.080 -0.016 -0.107 -1.069 -0.518 -0.347 RESID 164 (L): 3.982 0.048 2.291 0.764 -0.769 -0.023 RESID 165 (N): 1.577 -0.244 2.368 0.776 -1.180 -0.115 RESID 166 (D): 0.420 -0.036 0.501 -1.328 -1.902 -0.144 RESID 167 (V): -3.056 -0.147 0.822 2.238 -1.911 -0.740 RESID 168 (T): -1.412 0.260 -0.149 -0.835 1.506 -0.079 RESID 169 (L): -6.674 -0.177 1.079 0.425 -1.167 -0.674 RESID 170 (E): -1.643 0.037 0.545 0.305 0.092 0.109 RESID 171 (K): 0.296 0.029 0.056 0.044 ----- 0.321 RESID 172 (L): -2.094 -0.145 -0.503 0.736 0.649 -0.215 RESID 173 (A): -2.199 -0.086 0.805 0.595 0.413 0.128 RESID 174 (T): -0.009 -0.126 -0.439 1.366 0.726 -0.177 RESID 175 (V): -3.052 0.241 0.855 -1.011 -0.070 -0.121 RESID 176 (V): -0.735 0.011 1.243 1.672 -0.704 0.191 RESID 177 (N): -0.957 0.041 1.090 0.345 0.270 0.037 RESID 178 (E): -1.180 -0.072 -1.066 0.174 -0.130 0.140 RESID 179 (L): -1.522 0.193 -0.785 0.547 1.150 -0.277 RESID 180 (V): 0.814 -0.367 -0.429 1.670 1.098 0.266 RESID 181 (S): -3.200 0.150 -0.890 -1.060 0.026 0.158 RESID 182 (H): 4.976 -0.592 2.037 4.285 0.998 -0.277 RESID 183 (K): 2.740 0.052 1.700 0.528 0.301 -0.270 RESID 184 (D): 4.101 0.299 0.531 1.319 0.155 2.695 RESID 185 (M): 2.328 -0.015 -0.202 1.032 2.650 0.269 RESID 186 (I): -0.323 0.206 0.173 -0.792 ----- 0.074 RESID 187 (Y): -1.827 0.026 1.271 0.349 7.459 -0.006 RESID 188 (I): -1.063 0.131 -0.938 1.114 0.299 0.282 RESID 189 (N): 0.760 0.028 2.033 0.543 -0.452 -0.019 RESID 190 (D): -0.395 -0.080 0.642 0.747 -0.013 0.220 RESID 191 (A): -0.516 -0.036 1.023 0.180 0.237 -0.310 RESID 192 (M): -1.260 0.164 0.574 0.891 ----- 0.222 RESID 193 (K): -0.435 0.084 -0.834 0.644 0.767 -0.075 RESID 194 (Q): -1.952 0.193 -1.062 -0.895 0.578 0.146 RESID 195 (N): -1.519 0.430 -1.363 -1.250 ----- -0.186 RESID 196 (V): 4.896 -0.027 ----- -0.684 ----- -0.316 RESID 197 (D): -0.952 0.076 -0.922 -1.565 -0.276 0.491 RESID 198 (K): -1.713 0.116 -2.072 -2.213 0.418 -0.436 RESID 199 (W): 1.901 0.181 -1.619 -1.078 0.877 -0.773 RESID 200 (T): 0.000 0.331 -0.884 -3.494 2.145 -0.537 RESID 201 (K): 1.169 -0.130 -0.519 -0.965 0.641 -0.180 RESID 202 (E): -0.735 0.086 0.602 -0.514 0.071 0.133 RESID 203 (E): 1.840 0.017 -0.944 -0.245 0.453 -0.164 RESID 204 (S): -0.802 -0.122 0.443 -0.585 1.580 -0.351 RESID 205 (E): -0.367 0.100 -0.375 -1.107 -0.075 -0.142 RESID 206 (R): 2.483 -0.076 -0.373 0.406 0.811 -0.429 RESID 207 (L): -2.344 -0.081 0.701 0.092 0.268 0.105 RESID 208 (A): 0.300 0.027 -0.043 -0.366 0.371 -0.585 RESID 209 (M): -1.837 -0.260 -0.042 -0.685 -0.419 -0.369 RESID 210 (M): -1.036 -0.015 0.682 0.907 0.882 -0.181 RESID 211 (A): 1.006 0.165 -1.315 -1.278 1.121 -0.270 RESID 212 (E): 0.595 0.104 -1.238 -0.579 0.433 0.052 RESID 213 (Q): 1.566 0.055 0.287 -0.112 -0.815 0.389 RESID 214 (G): 1.684 ----- 1.664 1.298 ----- -0.051 RESID 215 (I): -2.515 -0.119 0.773 1.823 -0.621 -0.223 RESID 216 (S): -7.250 -0.097 0.718 0.846 1.433 -0.453 RESID 217 (G): -1.246 ----- 0.545 0.934 ----- -0.093 RESID 218 (A): -5.136 -0.090 0.838 1.188 0.304 -0.157 RESID 219 (K): -3.860 -0.149 0.997 0.358 -1.962 0.085 RESID 220 (G): -3.095 ----- 1.120 0.710 ----- -0.224 RESID 221 (K): 3.754 -0.135 1.684 1.235 -0.556 0.373 RESID 222 (K): 1.319 -0.332 -0.674 -0.121 1.004 -0.223 DATA CS_STAT_INFO N RMS: 2.873 ppm Count: 218 Average Difference: 0.609 +/- 2.814 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 227 Average Difference: 0.059 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 1.007 ppm Count: 207 Average Difference: -0.221 +/- 0.985 ppm DATA CS_STAT_INFO CA RMS: 1.188 ppm Count: 213 Average Difference: -0.433 +/- 1.109 ppm DATA CS_STAT_INFO CB RMS: 1.420 ppm Count: 175 Average Difference: -0.195 +/- 1.411 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 218 Average Difference: 0.022 +/- 0.478 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.245 4.245 4.830 -0.585 RESID 2 (S): CA 58.820 58.820 59.087 -0.267 RESID 2 (S): CB 64.100 64.100 63.331 0.769 RESID 3 (G): N 110.620 110.620 112.073 -1.453 RESID 3 (G): C 174.320 174.320 173.302 1.018 RESID 3 (G): CA 45.560 45.560 45.072 0.488 RESID 3 (G): H 8.380 8.380 8.072 0.308 RESID 4 (I): N 119.570 119.570 121.695 -2.125 RESID 4 (I): HA 4.129 4.129 4.384 -0.255 RESID 4 (I): C 176.560 176.560 175.117 1.443 RESID 4 (I): CA 61.650 61.650 60.599 1.051 RESID 4 (I): CB 38.820 38.820 39.964 -1.144 RESID 4 (I): H 7.943 7.943 8.196 -0.253 RESID 5 (E): N 124.160 124.160 127.372 -3.212 RESID 5 (E): HA 4.244 4.244 4.484 -0.240 RESID 5 (E): C 177.130 177.130 176.061 1.069 RESID 5 (E): CA 57.330 57.330 56.355 0.976 RESID 5 (E): CB 33.380 33.380 30.491 2.889 RESID 5 (E): H 8.528 8.528 8.879 -0.351 RESID 6 (G): N 109.710 109.710 113.551 -3.841 RESID 6 (G): C 173.890 173.890 174.624 -0.734 RESID 6 (G): CA 45.600 45.600 45.327 0.273 RESID 6 (G): H 8.327 8.327 8.759 -0.432 RESID 7 (C): N 120.930 120.930 122.179 -1.249 RESID 7 (C): H 8.611 8.611 8.555 0.056 RESID 8 (T): N 115.240 115.240 118.589 -3.349 RESID 8 (T): HA 4.344 4.344 4.390 -0.046 RESID 8 (T): H 8.341 8.341 8.382 -0.041 RESID 9 (E): N 122.780 122.780 120.702 2.078 RESID 9 (E): H 8.446 8.446 7.560 0.886 RESID 10 (D): N 120.950 120.950 121.935 -0.985 RESID 10 (D): HA 4.544 4.544 4.678 -0.134 RESID 10 (D): H 8.168 8.168 8.379 -0.211 RESID 11 (E): N 121.130 121.130 124.471 -3.341 RESID 11 (E): HA 4.209 4.209 4.211 -0.002 RESID 11 (E): H 8.225 8.225 8.703 -0.478 RESID 12 (K): N 121.960 121.960 119.136 2.824 RESID 12 (K): HA 4.282 4.282 3.921 0.361 RESID 12 (K): C 176.830 176.830 175.322 1.508 RESID 12 (K): H 8.236 8.236 8.531 -0.295 RESID 13 (R): N 122.180 122.180 118.862 3.318 RESID 13 (R): HA 4.323 4.323 4.509 -0.186 RESID 13 (R): C 176.190 176.190 176.455 -0.265 RESID 13 (R): CA 56.560 56.560 54.764 1.796 RESID 13 (R): CB 31.320 31.320 31.955 -0.635 RESID 13 (R): H 8.206 8.206 7.868 0.338 RESID 14 (D): N 121.150 121.150 120.422 0.728 RESID 14 (D): HA 4.620 4.620 4.486 0.134 RESID 14 (D): C 176.260 176.260 175.737 0.523 RESID 14 (D): CA 54.670 54.670 55.103 -0.433 RESID 14 (D): CB 41.380 41.380 41.014 0.366 RESID 14 (D): H 8.316 8.316 8.785 -0.469 RESID 15 (S): N 115.650 115.650 113.390 2.260 RESID 15 (S): HA 4.432 4.432 4.366 0.066 RESID 15 (S): C 174.600 174.600 173.394 1.206 RESID 15 (S): CA 58.780 58.780 58.847 -0.067 RESID 15 (S): CB 64.020 64.020 62.365 1.655 RESID 15 (S): H 8.138 8.138 8.350 -0.212 RESID 16 (V): N 121.790 121.790 125.860 -4.070 RESID 16 (V): HA 4.093 4.093 4.232 -0.139 RESID 16 (V): C 176.210 176.210 175.205 1.005 RESID 16 (V): CA 62.720 62.720 61.748 0.972 RESID 16 (V): H 8.058 8.058 8.695 -0.637 RESID 17 (V): N 123.660 123.660 129.855 -6.195 RESID 17 (V): HA 4.065 4.065 4.219 -0.154 RESID 17 (V): C 176.130 176.130 175.361 0.769 RESID 17 (V): CA 62.590 62.590 61.738 0.852 RESID 17 (V): CB 32.900 32.900 31.827 1.073 RESID 17 (V): H 8.090 8.090 8.347 -0.257 RESID 18 (E): N 125.070 125.070 129.470 -4.400 RESID 18 (E): HA 4.245 4.245 4.492 -0.247 RESID 18 (E): C 176.960 176.960 175.885 1.075 RESID 18 (E): CA 56.940 56.940 56.023 0.916 RESID 18 (E): CB 30.450 30.450 29.426 1.024 RESID 18 (E): H 8.397 8.397 8.824 -0.427 RESID 19 (G): N 110.370 110.370 113.697 -3.327 RESID 19 (G): C 174.020 174.020 173.169 0.851 RESID 19 (G): CA 45.520 45.520 45.417 0.103 RESID 19 (G): H 8.353 8.353 8.445 -0.092 RESID 20 (A): N 123.490 123.490 124.210 -0.720 RESID 20 (A): HA 4.294 4.294 4.497 -0.203 RESID 20 (A): C 177.730 177.730 177.371 0.359 RESID 20 (A): CA 52.880 52.880 52.256 0.624 RESID 20 (A): CB 19.710 19.710 19.492 0.218 RESID 20 (A): H 8.046 8.046 8.116 -0.070 RESID 21 (T): N 112.200 112.200 116.906 -4.706 RESID 21 (T): HA 4.266 4.266 4.465 -0.199 RESID 21 (T): C 174.470 174.470 174.296 0.174 RESID 21 (T): CA 61.900 61.900 61.426 0.474 RESID 21 (T): CB 69.940 69.940 69.774 0.166 RESID 21 (T): H 7.939 7.939 8.308 -0.369 RESID 22 (S): N 117.710 117.710 122.433 -4.723 RESID 22 (S): HA 4.461 4.461 4.604 -0.143 RESID 22 (S): C 174.740 174.740 174.946 -0.206 RESID 22 (S): CA 58.310 58.310 57.829 0.481 RESID 22 (S): CB 64.330 64.330 63.946 0.384 RESID 22 (S): H 8.122 8.122 8.599 -0.477 RESID 23 (V): N 120.800 120.800 121.686 -0.886 RESID 23 (V): HA 4.072 4.072 4.169 -0.097 RESID 23 (V): C 175.890 175.890 175.345 0.545 RESID 23 (V): CA 62.890 62.890 62.275 0.615 RESID 23 (V): CB 32.820 32.820 30.622 2.198 RESID 23 (V): H 8.099 8.099 8.618 -0.519 RESID 24 (E): N 123.090 123.090 125.030 -1.940 RESID 24 (E): HA 4.201 4.201 4.344 -0.143 RESID 24 (E): C 175.940 175.940 174.463 1.477 RESID 24 (E): CA 56.560 56.560 56.289 0.271 RESID 24 (E): CB 30.530 30.530 32.299 -1.769 RESID 24 (E): H 8.294 8.294 8.180 0.115 RESID 25 (A): N 124.300 124.300 125.213 -0.913 RESID 25 (A): HA 4.303 4.303 4.768 -0.465 RESID 25 (A): C 177.580 177.580 176.461 1.119 RESID 25 (A): CA 52.320 52.320 50.974 1.345 RESID 25 (A): CB 19.870 19.870 21.425 -1.555 RESID 25 (A): H 7.887 7.887 8.397 -0.510 RESID 26 (S): N 118.630 118.630 116.775 1.855 RESID 26 (S): HA 4.403 4.403 4.492 -0.089 RESID 26 (S): C 174.930 174.930 175.644 -0.714 RESID 26 (S): CA 57.540 57.540 57.614 -0.074 RESID 26 (S): CB 65.360 65.360 64.270 1.090 RESID 26 (S): H 8.614 8.614 9.243 -0.629 RESID 27 (L): N 123.760 123.760 122.058 1.702 RESID 27 (L): HA 4.193 4.193 3.963 0.230 RESID 27 (L): C 177.730 177.730 178.377 -0.647 RESID 27 (L): CA 58.480 58.480 57.727 0.753 RESID 27 (L): CB 39.990 39.990 41.195 -1.205 RESID 27 (L): H 9.040 9.040 8.303 0.737 RESID 28 (K): N 117.640 117.640 120.138 -2.498 RESID 28 (K): HA 3.290 3.290 3.450 -0.160 RESID 28 (K): C 178.000 178.000 178.175 -0.175 RESID 28 (K): CA 60.920 60.920 58.776 2.144 RESID 28 (K): CB 32.300 32.300 31.709 0.591 RESID 28 (K): H 7.465 7.465 7.271 0.194 RESID 29 (E): N 118.120 118.120 117.970 0.150 RESID 29 (E): HA 4.013 4.013 4.296 -0.283 RESID 29 (E): C 180.120 180.120 179.175 0.945 RESID 29 (E): CA 59.510 59.510 59.407 0.103 RESID 29 (E): H 7.496 7.496 8.402 -0.906 RESID 30 (Q): N 120.700 120.700 120.055 0.645 RESID 30 (Q): HA 4.016 4.016 4.109 -0.093 RESID 30 (Q): C 178.150 178.150 178.241 -0.091 RESID 30 (Q): CA 60.060 60.060 58.773 1.287 RESID 30 (Q): CB 29.270 29.270 28.118 1.152 RESID 30 (Q): H 8.619 8.619 8.318 0.301 RESID 31 (I): N 118.240 118.240 120.134 -1.894 RESID 31 (I): HA 3.789 3.789 3.636 0.153 RESID 31 (I): C 177.900 177.900 177.827 0.073 RESID 31 (I): CA 65.240 65.240 65.770 -0.530 RESID 31 (I): CB 30.610 30.610 37.590 -6.981 RESID 31 (I): H 8.556 8.556 7.539 1.017 RESID 32 (D): N 119.490 119.490 120.162 -0.672 RESID 32 (D): HA 4.289 4.289 4.391 -0.102 RESID 32 (D): C 178.490 178.490 178.838 -0.348 RESID 32 (D): CA 58.140 58.140 58.108 0.032 RESID 32 (D): CB 41.270 41.270 40.623 0.646 RESID 32 (D): H 8.392 8.392 7.767 0.625 RESID 33 (W): N 121.060 121.060 122.726 -1.666 RESID 33 (W): HA 4.116 4.116 4.448 -0.332 RESID 33 (W): C 179.730 179.730 178.003 1.727 RESID 33 (W): CA 63.100 63.100 61.087 2.013 RESID 33 (W): H 8.323 8.323 8.008 0.315 RESID 34 (L): N 120.790 120.790 122.475 -1.685 RESID 34 (L): HA 3.808 3.808 4.084 -0.276 RESID 34 (L): C 179.240 179.240 178.823 0.417 RESID 34 (L): CA 58.910 58.910 58.129 0.781 RESID 34 (L): H 9.039 9.039 8.724 0.315 RESID 35 (A): N 119.500 119.500 120.164 -0.664 RESID 35 (A): HA 4.336 4.336 4.349 -0.013 RESID 35 (A): C 180.670 180.670 179.546 1.124 RESID 35 (A): CA 55.740 55.740 55.262 0.478 RESID 35 (A): CB 18.760 18.760 18.368 0.392 RESID 35 (A): H 8.745 8.745 8.527 0.218 RESID 36 (E): N 117.270 117.270 119.718 -2.448 RESID 36 (E): HA 4.302 4.302 4.060 0.242 RESID 36 (E): C 177.540 177.540 178.840 -1.300 RESID 36 (E): CA 58.870 58.870 58.916 -0.046 RESID 36 (E): CB 29.660 29.660 29.551 0.109 RESID 36 (E): H 7.833 7.833 7.721 0.112 RESID 37 (R): N 117.340 117.340 118.042 -0.702 RESID 37 (R): HA 4.355 4.355 3.938 0.417 RESID 37 (R): C 177.190 177.190 178.474 -1.284 RESID 37 (R): CA 57.370 57.370 57.277 0.093 RESID 37 (R): CB 29.980 29.980 29.893 0.087 RESID 37 (R): H 7.439 7.439 7.918 -0.479 RESID 38 (Y): N 115.590 115.590 118.244 -2.654 RESID 38 (Y): HA 4.557 4.557 4.473 0.084 RESID 38 (Y): C 174.530 174.530 175.826 -1.296 RESID 38 (Y): CA 58.870 58.870 59.376 -0.506 RESID 38 (Y): CB 39.850 39.850 40.040 -0.190 RESID 38 (Y): H 7.387 7.387 7.837 -0.450 RESID 39 (S): N 111.080 111.080 115.486 -4.406 RESID 39 (S): HA 4.688 4.688 4.400 0.288 RESID 39 (S): C 173.630 173.630 172.972 0.658 RESID 39 (S): CA 56.980 56.980 56.231 0.749 RESID 39 (S): CB 64.180 64.180 62.388 1.792 RESID 39 (S): H 7.866 7.866 7.484 0.382 RESID 40 (A): N 124.560 124.560 125.510 -0.950 RESID 40 (A): HA 4.068 4.068 4.281 -0.213 RESID 40 (A): C 175.320 175.320 176.076 -0.756 RESID 40 (A): CA 52.830 52.830 51.036 1.794 RESID 40 (A): CB 19.710 19.710 20.167 -0.457 RESID 40 (A): H 6.600 6.600 7.202 -0.602 RESID 41 (D): N 117.360 117.360 123.367 -6.007 RESID 41 (D): HA 4.343 4.343 4.537 -0.194 RESID 41 (D): C 177.450 177.450 176.203 1.247 RESID 41 (D): CA 52.700 52.700 53.589 -0.888 RESID 41 (D): CB 40.330 40.330 42.041 -1.711 RESID 41 (D): H 7.983 7.983 8.428 -0.445 RESID 42 (L): N 126.760 126.760 118.129 8.631 RESID 42 (L): HA 4.357 4.357 4.799 -0.442 RESID 42 (L): C 178.110 178.110 176.710 1.400 RESID 42 (L): CA 54.290 54.290 53.875 0.415 RESID 42 (L): CB 41.120 41.120 40.843 0.277 RESID 42 (L): H 8.930 8.930 8.405 0.525 RESID 43 (T): N 116.560 116.560 115.493 1.067 RESID 43 (T): HA 3.787 3.787 4.239 -0.452 RESID 43 (T): C 175.430 175.430 175.432 -0.002 RESID 43 (T): CA 66.570 66.570 64.409 2.161 RESID 43 (T): CB 69.230 69.230 69.111 0.119 RESID 43 (T): H 8.338 8.338 8.107 0.231 RESID 44 (N): N 117.490 117.490 118.035 -0.545 RESID 44 (N): HA 4.736 4.736 4.856 -0.120 RESID 44 (N): C 174.620 174.620 173.949 0.671 RESID 44 (N): CA 53.480 53.480 53.475 0.005 RESID 44 (N): CB 38.590 38.590 39.060 -0.470 RESID 44 (N): H 8.511 8.511 8.595 -0.084 RESID 45 (K): N 119.040 119.040 119.883 -0.843 RESID 45 (K): HA 4.433 4.433 4.465 -0.032 RESID 45 (K): C 175.320 175.320 174.887 0.433 RESID 45 (K): CA 54.720 54.720 55.354 -0.634 RESID 45 (K): CB 33.850 33.850 33.801 0.049 RESID 45 (K): H 7.494 7.494 7.506 -0.012 RESID 46 (D): N 122.020 122.020 123.951 -1.931 RESID 46 (D): HA 4.688 4.688 4.695 -0.007 RESID 46 (D): C 177.200 177.200 176.682 0.518 RESID 46 (D): CA 53.050 53.050 53.676 -0.626 RESID 46 (D): CB 40.250 40.250 42.739 -2.489 RESID 46 (D): H 8.480 8.480 8.733 -0.253 RESID 47 (T): N 116.770 116.770 116.124 0.646 RESID 47 (T): HA 2.443 2.443 4.496 -2.053 RESID 47 (T): CA 61.430 61.430 60.195 1.235 RESID 47 (T): CB 68.990 68.990 67.863 1.127 RESID 47 (T): H 8.032 8.032 8.342 -0.310 RESID 48 (S): N 119.890 119.890 121.944 -2.054 RESID 48 (S): HA 4.071 4.071 4.527 -0.456 RESID 48 (S): CA 57.450 57.450 58.307 -0.857 RESID 48 (S): H 8.280 8.280 8.197 0.083 RESID 49 (K): N 119.290 119.290 122.806 -3.516 RESID 49 (K): HA 4.587 4.587 4.015 0.572 RESID 49 (K): C 177.220 177.220 175.509 1.711 RESID 49 (K): CA 55.400 55.400 56.958 -1.558 RESID 49 (K): CB 31.800 31.800 30.920 0.880 RESID 49 (K): H 7.906 7.906 8.073 -0.167 RESID 50 (W): N 121.730 121.730 121.575 0.155 RESID 50 (W): HA 4.693 4.693 4.669 0.024 RESID 50 (W): C 175.250 175.250 177.144 -1.894 RESID 50 (W): CA 56.600 56.600 55.734 0.866 RESID 50 (W): CB 28.320 28.320 28.513 -0.193 RESID 50 (W): H 7.753 7.753 8.415 -0.662 RESID 51 (N): N 126.500 126.500 127.385 -0.885 RESID 51 (N): HA 5.095 5.095 5.023 0.072 RESID 51 (N): C 175.900 175.900 175.486 0.414 RESID 51 (N): CA 52.410 52.410 52.588 -0.178 RESID 51 (N): CB 36.380 36.380 37.222 -0.842 RESID 51 (N): H 8.963 8.963 8.964 -0.001 RESID 52 (T): N 118.050 118.050 117.603 0.447 RESID 52 (T): HA 4.214 4.214 4.144 0.070 RESID 52 (T): C 174.910 174.910 175.724 -0.814 RESID 52 (T): CA 69.130 69.130 67.082 2.048 RESID 52 (T): CB 68.360 68.360 69.124 -0.764 RESID 52 (T): H 7.685 7.685 8.134 -0.449 RESID 53 (D): N 122.020 122.020 120.273 1.747 RESID 53 (D): HA 4.248 4.248 4.394 -0.146 RESID 53 (D): C 178.620 178.620 178.017 0.603 RESID 53 (D): CA 58.480 58.480 57.328 1.152 RESID 53 (D): CB 40.090 40.090 40.324 -0.234 RESID 53 (D): H 8.916 8.916 8.539 0.377 RESID 54 (E): N 118.130 118.130 119.728 -1.598 RESID 54 (E): HA 3.909 3.909 4.171 -0.262 RESID 54 (E): C 179.260 179.260 178.208 1.052 RESID 54 (E): CA 59.590 59.590 59.060 0.530 RESID 54 (E): CB 30.060 30.060 29.499 0.561 RESID 54 (E): H 7.753 7.753 8.652 -0.899 RESID 55 (K): N 119.200 119.200 118.995 0.205 RESID 55 (K): HA 4.256 4.256 4.243 0.013 RESID 55 (K): C 179.390 179.390 179.237 0.153 RESID 55 (K): CA 57.920 57.920 58.418 -0.498 RESID 55 (K): CB 31.400 31.400 32.447 -1.047 RESID 55 (K): H 8.090 8.090 7.610 0.480 RESID 56 (V): N 116.800 116.800 116.134 0.666 RESID 56 (V): HA 3.735 3.735 3.937 -0.202 RESID 56 (V): C 177.770 177.770 177.285 0.485 RESID 56 (V): CA 65.240 65.240 65.927 -0.687 RESID 56 (V): CB 31.160 31.160 31.267 -0.107 RESID 56 (V): H 8.377 8.377 8.549 -0.172 RESID 57 (K): N 125.540 125.540 121.099 4.441 RESID 57 (K): HA 4.054 4.054 4.151 -0.097 RESID 57 (K): C 178.370 178.370 177.949 0.421 RESID 57 (K): CA 59.890 59.890 59.906 -0.016 RESID 57 (K): CB 32.660 32.660 32.343 0.317 RESID 57 (K): H 8.070 8.070 7.869 0.201 RESID 58 (E): N 116.720 116.720 117.482 -0.762 RESID 58 (E): HA 4.052 4.052 4.170 -0.118 RESID 58 (E): C 177.170 177.170 178.527 -1.357 RESID 58 (E): CA 59.380 59.380 58.587 0.793 RESID 58 (E): CB 30.060 30.060 29.269 0.791 RESID 58 (E): H 7.511 7.511 7.663 -0.152 RESID 59 (L): N 115.750 115.750 118.064 -2.314 RESID 59 (L): HA 4.556 4.556 4.390 0.166 RESID 59 (L): C 177.370 177.370 178.152 -0.782 RESID 59 (L): CA 56.430 56.430 56.832 -0.402 RESID 59 (L): CB 44.990 44.990 43.062 1.928 RESID 59 (L): H 7.372 7.372 7.892 -0.520 RESID 60 (L): N 114.170 114.170 115.671 -1.501 RESID 60 (L): HA 4.542 4.542 4.416 0.126 RESID 60 (L): C 177.110 177.110 175.996 1.114 RESID 60 (L): CA 54.120 54.120 54.235 -0.115 RESID 60 (L): CB 45.220 45.220 44.400 0.820 RESID 60 (L): H 7.969 7.969 8.160 -0.191 RESID 61 (N): N 121.520 121.520 115.742 5.778 RESID 61 (N): HA 4.396 4.396 4.595 -0.199 RESID 61 (N): C 176.230 176.230 174.890 1.340 RESID 61 (N): CA 55.060 55.060 53.334 1.726 RESID 61 (N): CB 38.110 38.110 37.512 0.598 RESID 61 (N): H 8.829 8.829 7.753 1.076 RESID 62 (E): N 123.980 123.980 120.064 3.916 RESID 62 (E): HA 4.252 4.252 4.008 0.244 RESID 62 (E): C 177.770 177.770 178.324 -0.554 RESID 62 (E): CA 59.510 59.510 59.604 -0.094 RESID 62 (E): CB 28.400 28.400 29.243 -0.843 RESID 62 (E): H 9.516 9.516 8.982 0.534 RESID 63 (K): N 118.120 118.120 118.122 -0.002 RESID 63 (K): HA 4.421 4.421 4.244 0.177 RESID 63 (K): C 176.470 176.470 177.581 -1.111 RESID 63 (K): CA 57.240 57.240 57.973 -0.733 RESID 63 (K): CB 31.950 31.950 31.808 0.142 RESID 63 (K): H 7.821 7.821 8.331 -0.510 RESID 64 (A): N 119.880 119.880 118.977 0.903 RESID 64 (A): HA 3.947 3.947 4.397 -0.450 RESID 64 (A): C 176.280 176.280 176.719 -0.439 RESID 64 (A): CA 53.130 53.130 51.219 1.911 RESID 64 (A): CB 20.980 20.980 19.272 1.708 RESID 64 (A): H 7.764 7.764 7.566 0.198 RESID 65 (V): N 116.870 116.870 121.511 -4.641 RESID 65 (V): HA 3.733 3.733 3.854 -0.121 RESID 65 (V): C 178.430 178.430 175.950 2.480 RESID 65 (V): CA 64.980 64.980 63.621 1.359 RESID 65 (V): CB 31.640 31.640 31.057 0.583 RESID 65 (V): H 6.925 6.925 7.326 -0.401 RESID 66 (G): N 119.750 119.750 116.370 3.380 RESID 66 (G): CA 46.420 46.420 45.281 1.139 RESID 66 (G): H 9.513 9.513 8.186 1.327 RESID 67 (I): N 121.870 121.870 121.417 0.453 RESID 67 (I): HA 3.993 3.993 3.993 0.000 RESID 67 (I): C 176.960 176.960 176.787 0.173 RESID 67 (I): CA 61.990 61.990 62.523 -0.533 RESID 67 (I): H 8.067 8.067 8.430 -0.363 RESID 68 (E): N 125.190 125.190 121.377 3.813 RESID 68 (E): HA 3.700 3.700 4.052 -0.352 RESID 68 (E): C 178.240 178.240 178.110 0.130 RESID 68 (E): CA 61.730 61.730 59.872 1.858 RESID 68 (E): CB 30.060 30.060 27.958 2.102 RESID 68 (E): H 9.761 9.761 8.867 0.894 RESID 69 (S): N 111.880 111.880 114.755 -2.875 RESID 69 (S): HA 4.170 4.170 4.271 -0.101 RESID 69 (S): C 177.070 177.070 176.699 0.371 RESID 69 (S): CA 62.260 62.260 61.641 0.619 RESID 69 (S): CB 63.030 63.030 62.711 0.319 RESID 69 (S): H 8.038 8.038 8.476 -0.438 RESID 70 (R): N 121.310 121.310 123.089 -1.779 RESID 70 (R): HA 4.176 4.176 4.205 -0.029 RESID 70 (R): C 178.090 178.090 178.600 -0.510 RESID 70 (R): CA 59.660 59.660 58.939 0.721 RESID 70 (R): H 7.245 7.245 7.789 -0.544 RESID 71 (L): N 117.950 117.950 120.032 -2.082 RESID 71 (L): HA 3.925 3.925 3.980 -0.055 RESID 71 (L): C 179.860 179.860 178.724 1.136 RESID 71 (L): CA 58.850 58.850 58.180 0.670 RESID 71 (L): CB 40.720 40.720 41.702 -0.982 RESID 71 (L): H 8.484 8.484 8.665 -0.181 RESID 72 (L): N 119.480 119.480 119.246 0.234 RESID 72 (L): HA 3.997 3.997 3.960 0.037 RESID 72 (L): C 179.330 179.330 178.986 0.344 RESID 72 (L): CA 58.180 58.180 58.155 0.025 RESID 72 (L): CB 41.840 41.840 41.271 0.569 RESID 72 (L): H 8.455 8.455 8.117 0.338 RESID 73 (A): N 123.470 123.470 122.135 1.335 RESID 73 (A): HA 4.161 4.161 4.024 0.137 RESID 73 (A): C 180.980 180.980 179.870 1.110 RESID 73 (A): CA 55.750 55.750 55.033 0.717 RESID 73 (A): CB 18.480 18.480 18.234 0.246 RESID 73 (A): H 7.649 7.649 7.751 -0.102 RESID 74 (I): N 118.760 118.760 118.700 0.060 RESID 74 (I): HA 3.294 3.294 3.666 -0.372 RESID 74 (I): C 179.130 179.130 177.711 1.419 RESID 74 (I): CA 63.890 63.890 64.893 -1.003 RESID 74 (I): H 7.796 7.796 8.272 -0.476 RESID 75 (A): N 127.070 127.070 123.585 3.485 RESID 75 (A): HA 3.838 3.838 4.078 -0.240 RESID 75 (A): C 178.840 178.840 178.818 0.022 RESID 75 (A): CA 56.020 56.020 55.731 0.289 RESID 75 (A): CB 19.090 19.090 18.040 1.050 RESID 75 (A): H 8.895 8.895 8.634 0.261 RESID 76 (K): N 120.200 120.200 118.858 1.342 RESID 76 (K): HA 2.765 2.765 3.177 -0.412 RESID 76 (K): C 179.440 179.440 178.476 0.964 RESID 76 (K): CA 60.250 60.250 59.535 0.715 RESID 76 (K): CB 32.530 32.530 32.019 0.511 RESID 76 (K): H 8.150 8.150 7.937 0.213 RESID 77 (E): N 118.400 118.400 119.137 -0.737 RESID 77 (E): HA 4.310 4.310 4.035 0.275 RESID 77 (E): C 178.960 178.960 179.113 -0.153 RESID 77 (E): CA 58.220 58.220 59.168 -0.948 RESID 77 (E): H 7.547 7.547 7.511 0.036 RESID 78 (F): N 118.020 118.020 118.856 -0.836 RESID 78 (F): HA 4.171 4.171 4.345 -0.174 RESID 78 (F): C 175.570 175.570 177.939 -2.369 RESID 78 (F): H 8.460 8.460 8.308 0.152 RESID 79 (H): N 122.700 122.700 120.867 1.833 RESID 79 (H): HA 4.131 4.131 4.186 -0.055 RESID 79 (H): CA 61.720 61.720 61.016 0.704 RESID 79 (H): H 8.349 8.349 8.941 -0.592 RESID 80 (K): N 120.920 120.920 119.033 1.887 RESID 80 (K): HA 4.146 4.146 4.083 0.063 RESID 80 (K): C 179.530 179.530 179.376 0.154 RESID 80 (K): CA 60.480 60.480 59.751 0.729 RESID 80 (K): CB 31.070 31.070 32.471 -1.401 RESID 80 (K): H 8.256 8.256 8.469 -0.213 RESID 81 (L): N 120.720 120.720 120.070 0.650 RESID 81 (L): HA 3.949 3.949 4.172 -0.223 RESID 81 (L): C 177.830 177.830 179.174 -1.344 RESID 81 (L): CA 58.980 58.980 57.658 1.322 RESID 81 (L): CB 41.280 41.280 41.215 0.065 RESID 81 (L): H 8.337 8.337 7.924 0.413 RESID 82 (K): N 120.620 120.620 119.214 1.406 RESID 82 (K): C 177.190 177.190 179.331 -2.141 RESID 82 (K): CA 60.890 60.890 58.339 2.551 RESID 82 (K): CB 35.030 35.030 31.625 3.405 RESID 82 (K): H 8.349 8.349 8.824 -0.475 RESID 83 (S): N 113.010 113.010 115.501 -2.491 RESID 83 (S): HA 3.959 3.959 4.212 -0.253 RESID 83 (S): C 175.150 175.150 176.243 -1.093 RESID 83 (S): CA 60.920 60.920 60.913 0.007 RESID 83 (S): CB 63.390 63.390 62.854 0.536 RESID 83 (S): H 8.335 8.335 8.211 0.124 RESID 84 (V): N 120.960 120.960 120.434 0.526 RESID 84 (V): HA 3.851 3.851 3.842 0.009 RESID 84 (V): C 178.670 178.670 177.331 1.339 RESID 84 (V): CA 65.280 65.280 65.945 -0.665 RESID 84 (V): H 7.762 7.762 7.344 0.418 RESID 85 (L): N 118.800 118.800 118.657 0.143 RESID 85 (L): HA 4.038 4.038 4.268 -0.230 RESID 85 (L): C 177.110 177.110 176.360 0.750 RESID 85 (L): CA 58.480 58.480 57.273 1.207 RESID 85 (L): CB 45.770 45.770 43.300 2.470 RESID 85 (L): H 8.195 8.195 7.462 0.733 RESID 86 (C): N 115.230 115.230 117.344 -2.114 RESID 86 (C): HA 5.066 5.066 5.498 -0.432 RESID 86 (C): C 174.420 174.420 174.829 -0.409 RESID 86 (C): CA 58.950 58.950 56.958 1.992 RESID 86 (C): CB 30.140 30.140 26.880 3.260 RESID 86 (C): H 8.461 8.461 8.760 -0.299 RESID 87 (T): N 116.950 116.950 121.151 -4.201 RESID 87 (T): HA 3.916 3.916 4.297 -0.381 RESID 87 (T): C 175.890 175.890 175.537 0.353 RESID 87 (T): CA 62.800 62.800 64.909 -2.109 RESID 87 (T): CB 69.470 69.470 68.893 0.577 RESID 87 (T): H 8.118 8.118 8.199 -0.081 RESID 88 (G): N 111.400 111.400 113.221 -1.821 RESID 88 (G): C 174.280 174.280 173.992 0.288 RESID 88 (G): CA 46.500 46.500 44.794 1.706 RESID 88 (G): H 8.699 8.699 8.580 0.119 RESID 89 (V): N 121.000 121.000 123.048 -2.048 RESID 89 (V): HA 4.108 4.108 4.288 -0.180 RESID 89 (V): C 175.190 175.190 175.135 0.055 RESID 89 (V): CA 61.690 61.690 61.070 0.620 RESID 89 (V): CB 33.530 33.530 31.931 1.599 RESID 89 (V): H 7.719 7.719 7.525 0.194 RESID 90 (N): N 127.350 127.350 125.334 2.016 RESID 90 (N): HA 4.699 4.699 4.877 -0.178 RESID 90 (N): C 175.920 175.920 175.227 0.693 RESID 90 (N): CA 53.480 53.480 52.353 1.127 RESID 90 (N): CB 39.140 39.140 39.805 -0.665 RESID 90 (N): H 8.694 8.694 8.851 -0.157 RESID 91 (E): N 125.380 125.380 120.630 4.750 RESID 91 (E): HA 4.005 4.005 4.336 -0.331 RESID 91 (E): C 177.050 177.050 175.643 1.407 RESID 91 (E): CA 60.190 60.190 58.067 2.123 RESID 91 (E): H 8.954 8.954 8.866 0.088 RESID 92 (T): N 115.220 115.220 111.941 3.279 RESID 92 (T): HA 3.997 3.997 4.787 -0.790 RESID 92 (T): H 8.242 8.242 8.026 0.216 RESID 93 (P): HA 4.536 4.536 4.644 -0.108 RESID 93 (P): C 175.490 175.490 176.406 -0.916 RESID 93 (P): CA 62.030 62.030 61.820 0.210 RESID 93 (P): CB 32.660 32.660 32.601 0.059 RESID 94 (A): N 121.640 121.640 124.250 -2.610 RESID 94 (A): HA 3.806 3.806 4.346 -0.540 RESID 94 (A): C 177.410 177.410 177.312 0.098 RESID 94 (A): CA 54.370 54.370 52.450 1.920 RESID 94 (A): CB 19.000 19.000 19.624 -0.624 RESID 94 (A): H 8.323 8.323 8.458 -0.135 RESID 95 (H): N 113.670 113.670 118.634 -4.964 RESID 95 (H): HA 4.699 4.699 4.663 0.036 RESID 95 (H): C 171.290 171.290 173.171 -1.881 RESID 95 (H): CA 54.460 54.460 54.576 -0.116 RESID 95 (H): CB 31.320 31.320 29.781 1.539 RESID 95 (H): H 7.577 7.577 8.187 -0.610 RESID 96 (V): N 117.190 117.190 123.651 -6.461 RESID 96 (V): HA 4.123 4.123 4.201 -0.078 RESID 96 (V): C 176.040 176.040 175.695 0.345 RESID 96 (V): CA 60.450 60.450 59.975 0.475 RESID 96 (V): CB 34.480 34.480 33.790 0.690 RESID 96 (V): H 7.685 7.685 8.287 -0.602 RESID 97 (A): N 131.340 131.340 130.071 1.269 RESID 97 (A): HA 4.276 4.276 4.447 -0.171 RESID 97 (A): C 176.900 176.900 176.333 0.567 RESID 97 (A): CA 52.920 52.920 52.812 0.108 RESID 97 (A): CB 20.820 20.820 19.706 1.114 RESID 97 (A): H 8.716 8.716 8.165 0.551 RESID 98 (N): N 114.170 114.170 119.560 -5.390 RESID 98 (N): HA 4.807 4.807 4.709 0.098 RESID 98 (N): C 174.340 174.340 174.300 0.040 RESID 98 (N): CA 52.190 52.190 53.815 -1.625 RESID 98 (N): CB 38.980 38.980 39.134 -0.154 RESID 98 (N): H 7.940 7.940 8.548 -0.608 RESID 99 (R): N 116.590 116.590 118.937 -2.347 RESID 99 (R): HA 4.906 4.906 4.474 0.432 RESID 99 (R): C 174.680 174.680 174.555 0.125 RESID 99 (R): CA 53.520 53.520 54.628 -1.108 RESID 99 (R): CB 29.430 29.430 32.237 -2.807 RESID 99 (R): H 7.399 7.399 7.976 -0.577 RESID 100 (V): N 120.070 120.070 122.517 -2.447 RESID 100 (V): HA 4.327 4.327 4.586 -0.259 RESID 100 (V): C 173.720 173.720 175.669 -1.949 RESID 100 (V): CA 61.390 61.390 61.087 0.303 RESID 100 (V): CB 29.110 29.110 33.858 -4.748 RESID 100 (V): H 9.373 9.373 8.718 0.655 RESID 101 (S): N 125.790 125.790 123.083 2.707 RESID 101 (S): HA 2.919 2.919 4.817 -1.898 RESID 101 (S): CA 57.280 57.280 56.294 0.986 RESID 101 (S): H 8.973 8.973 8.764 0.209 RESID 102 (P): C 178.090 178.090 178.110 -0.020 RESID 102 (P): CA 66.350 66.350 65.163 1.187 RESID 102 (P): CB 31.800 31.800 31.621 0.179 RESID 103 (G): N 102.700 102.700 105.809 -3.109 RESID 103 (G): C 177.150 177.150 175.682 1.468 RESID 103 (G): CA 47.060 47.060 46.137 0.923 RESID 103 (G): H 8.323 8.323 8.177 0.146 RESID 104 (D): N 122.030 122.030 123.258 -1.228 RESID 104 (D): HA 4.561 4.561 4.514 0.047 RESID 104 (D): C 178.220 178.220 178.312 -0.092 RESID 104 (D): CA 57.240 57.240 57.104 0.136 RESID 104 (D): CB 40.480 40.480 40.926 -0.446 RESID 104 (D): H 7.441 7.441 8.113 -0.672 RESID 105 (A): N 123.060 123.060 123.170 -0.110 RESID 105 (A): HA 3.822 3.822 4.203 -0.381 RESID 105 (A): C 178.600 178.600 179.549 -0.949 RESID 105 (A): CA 55.960 55.960 55.643 0.317 RESID 105 (A): CB 19.240 19.240 18.337 0.903 RESID 105 (A): H 8.679 8.679 8.563 0.116 RESID 106 (I): N 115.380 115.380 118.144 -2.764 RESID 106 (I): HA 3.677 3.677 3.883 -0.206 RESID 106 (I): C 177.980 177.980 178.363 -0.383 RESID 106 (I): CA 64.510 64.510 65.282 -0.772 RESID 106 (I): CB 36.770 36.770 37.801 -1.031 RESID 106 (I): H 7.525 7.525 7.584 -0.059 RESID 107 (S): N 114.190 114.190 116.055 -1.865 RESID 107 (S): HA 4.211 4.211 4.094 0.117 RESID 107 (S): C 176.550 176.550 176.681 -0.131 RESID 107 (S): CA 63.310 63.310 61.408 1.902 RESID 107 (S): CB 63.860 63.860 63.094 0.766 RESID 107 (S): H 7.823 7.823 7.525 0.298 RESID 108 (M): N 121.050 121.050 123.322 -2.272 RESID 108 (M): HA 4.034 4.034 4.436 -0.402 RESID 108 (M): C 174.960 174.960 177.832 -2.872 RESID 108 (M): CA 60.880 60.880 57.883 2.997 RESID 108 (M): H 9.214 9.214 8.542 0.672 RESID 109 (L): N 117.910 117.910 120.073 -2.163 RESID 109 (L): HA 3.839 3.839 3.938 -0.099 RESID 109 (L): C 178.280 178.280 179.087 -0.807 RESID 109 (L): CA 58.950 58.950 58.292 0.658 RESID 109 (L): H 7.973 7.973 8.833 -0.860 RESID 110 (Y): N 115.370 115.370 118.485 -3.115 RESID 110 (Y): HA 4.155 4.155 4.248 -0.093 RESID 110 (Y): C 178.640 178.640 178.391 0.249 RESID 110 (Y): CA 61.950 61.950 61.830 0.120 RESID 110 (Y): CB 38.900 38.900 37.563 1.337 RESID 110 (Y): H 7.288 7.288 8.056 -0.768 RESID 111 (V): N 120.060 120.060 120.906 -0.846 RESID 111 (V): HA 3.593 3.593 3.678 -0.085 RESID 111 (V): C 178.350 178.350 178.354 -0.004 RESID 111 (V): CA 66.520 66.520 67.049 -0.529 RESID 111 (V): CB 32.270 32.270 31.592 0.678 RESID 111 (V): H 8.456 8.456 8.613 -0.157 RESID 112 (L): N 118.770 118.770 119.710 -0.940 RESID 112 (L): HA 4.059 4.059 3.837 0.222 RESID 112 (L): C 178.730 178.730 178.937 -0.207 RESID 112 (L): CA 58.610 58.610 57.930 0.680 RESID 112 (L): CB 40.560 40.560 41.174 -0.614 RESID 112 (L): H 8.758 8.758 8.762 -0.004 RESID 113 (S): N 114.190 114.190 115.888 -1.698 RESID 113 (S): HA 4.299 4.299 4.118 0.181 RESID 113 (S): C 176.870 176.870 176.545 0.325 RESID 113 (S): CA 62.330 62.330 62.671 -0.341 RESID 113 (S): CB 63.070 63.070 62.810 0.260 RESID 113 (S): H 7.437 7.437 8.031 -0.594 RESID 114 (I): N 123.670 123.670 122.205 1.465 RESID 114 (I): HA 3.950 3.950 3.673 0.277 RESID 114 (I): C 178.540 178.540 177.751 0.789 RESID 114 (I): CA 64.430 64.430 65.289 -0.859 RESID 114 (I): CB 38.430 38.430 37.807 0.623 RESID 114 (I): H 7.482 7.482 8.422 -0.940 RESID 115 (T): N 119.290 119.290 116.256 3.034 RESID 115 (T): HA 3.925 3.925 3.917 0.008 RESID 115 (T): C 177.240 177.240 176.271 0.969 RESID 115 (T): CA 67.550 67.550 67.547 0.003 RESID 115 (T): CB 68.280 68.280 68.085 0.195 RESID 115 (T): H 9.013 9.013 8.498 0.515 RESID 116 (H): N 119.810 119.810 120.645 -0.835 RESID 116 (H): HA 3.936 3.936 4.461 -0.525 RESID 116 (H): C 178.130 178.130 177.482 0.648 RESID 116 (H): CA 62.540 62.540 60.076 2.464 RESID 116 (H): CB 31.640 31.640 30.312 1.328 RESID 116 (H): H 8.942 8.942 8.214 0.728 RESID 117 (R): N 121.200 121.200 119.012 2.188 RESID 117 (R): HA 4.114 4.114 4.059 0.055 RESID 117 (R): C 179.800 179.800 178.603 1.197 RESID 117 (R): CA 60.230 60.230 60.224 0.006 RESID 117 (R): CB 30.610 30.610 30.368 0.242 RESID 117 (R): H 7.455 7.455 8.137 -0.682 RESID 118 (E): N 119.840 119.840 121.227 -1.387 RESID 118 (E): HA 4.472 4.472 4.276 0.196 RESID 118 (E): C 180.390 180.390 179.230 1.160 RESID 118 (E): CA 59.340 59.340 59.481 -0.141 RESID 118 (E): CB 31.400 31.400 29.211 2.189 RESID 118 (E): H 8.416 8.416 8.575 -0.159 RESID 119 (L): N 119.370 119.370 120.319 -0.949 RESID 119 (L): HA 4.123 4.123 4.206 -0.083 RESID 119 (L): C 178.920 178.920 179.503 -0.583 RESID 119 (L): CA 57.450 57.450 57.168 0.282 RESID 119 (L): CB 42.380 42.380 40.651 1.729 RESID 119 (L): H 9.099 9.099 8.101 0.998 RESID 120 (S): N 117.210 117.210 115.734 1.476 RESID 120 (S): HA 3.967 3.967 4.136 -0.169 RESID 120 (S): C 176.280 176.280 176.916 -0.636 RESID 120 (S): CA 63.140 63.140 62.301 0.839 RESID 120 (S): CB 62.600 62.600 62.628 -0.028 RESID 120 (S): H 8.267 8.267 8.243 0.024 RESID 121 (S): N 118.370 118.370 117.872 0.498 RESID 121 (S): HA 4.296 4.296 4.308 -0.012 RESID 121 (S): C 177.070 177.070 176.081 0.989 RESID 121 (S): CA 61.990 61.990 60.823 1.167 RESID 121 (S): CB 62.990 62.990 63.180 -0.190 RESID 121 (S): H 7.787 7.787 8.094 -0.307 RESID 122 (L): N 123.680 123.680 123.261 0.419 RESID 122 (L): HA 3.182 3.182 3.055 0.127 RESID 122 (L): C 176.810 176.810 177.452 -0.642 RESID 122 (L): CA 57.710 57.710 57.935 -0.226 RESID 122 (L): H 7.920 7.920 8.755 -0.835 RESID 123 (K): N 119.980 119.980 118.882 1.098 RESID 123 (K): HA 3.602 3.602 3.690 -0.088 RESID 123 (K): C 178.330 178.330 178.644 -0.314 RESID 123 (K): CA 60.490 60.490 59.857 0.633 RESID 123 (K): CB 32.270 32.270 31.998 0.272 RESID 123 (K): H 8.237 8.237 8.113 0.124 RESID 124 (N): N 116.180 116.180 117.693 -1.513 RESID 124 (N): HA 4.335 4.335 4.339 -0.004 RESID 124 (N): C 177.770 177.770 177.720 0.050 RESID 124 (N): CA 56.260 56.260 55.886 0.373 RESID 124 (N): CB 38.270 38.270 38.173 0.097 RESID 124 (N): H 7.324 7.324 7.803 -0.479 RESID 125 (K): N 122.150 122.150 118.791 3.359 RESID 125 (K): HA 3.350 3.350 3.633 -0.283 RESID 125 (K): C 177.200 177.200 177.862 -0.662 RESID 125 (K): CA 56.940 56.940 57.748 -0.808 RESID 125 (K): CB 29.510 29.510 31.618 -2.108 RESID 125 (K): H 7.732 7.732 7.869 -0.137 RESID 126 (I): N 118.400 118.400 116.773 1.627 RESID 126 (I): HA 3.566 3.566 2.659 0.907 RESID 126 (I): C 177.540 177.540 177.188 0.352 RESID 126 (I): CA 66.310 66.310 63.510 2.800 RESID 126 (I): CB 37.800 37.800 37.073 0.727 RESID 126 (I): H 8.116 8.116 7.847 0.269 RESID 127 (D): N 117.970 117.970 120.200 -2.230 RESID 127 (D): HA 4.296 4.296 4.128 0.168 RESID 127 (D): C 178.620 178.620 177.938 0.682 RESID 127 (D): CA 58.100 58.100 57.938 0.162 RESID 127 (D): CB 40.640 40.640 40.692 -0.052 RESID 127 (D): H 7.191 7.191 8.214 -1.023 RESID 128 (E): N 119.560 119.560 119.645 -0.085 RESID 128 (E): HA 3.935 3.935 4.060 -0.125 RESID 128 (E): C 180.480 180.480 178.451 2.029 RESID 128 (E): CA 59.640 59.640 58.804 0.836 RESID 128 (E): CB 29.740 29.740 29.694 0.046 RESID 128 (E): H 7.245 7.245 7.232 0.013 RESID 129 (W): N 123.190 123.190 117.453 5.737 RESID 129 (W): HA 4.580 4.580 4.666 -0.086 RESID 129 (W): C 179.350 179.350 177.873 1.477 RESID 129 (W): CA 58.610 58.610 56.736 1.874 RESID 129 (W): CB 29.980 29.980 29.050 0.930 RESID 129 (W): H 8.934 8.934 7.339 1.595 RESID 130 (K): N 118.150 118.150 121.031 -2.881 RESID 130 (K): HA 4.080 4.080 4.159 -0.079 RESID 130 (K): C 177.430 177.430 177.647 -0.217 RESID 130 (K): CA 59.080 59.080 58.492 0.588 RESID 130 (K): CB 33.380 33.380 32.120 1.260 RESID 130 (K): H 8.694 8.694 8.113 0.581 RESID 131 (K): N 116.980 116.980 118.149 -1.169 RESID 131 (K): HA 4.200 4.200 4.179 0.021 RESID 131 (K): C 177.070 177.070 176.559 0.511 RESID 131 (K): CA 57.370 57.370 57.117 0.253 RESID 131 (K): CB 33.300 33.300 32.883 0.417 RESID 131 (K): H 7.432 7.432 7.407 0.025 RESID 132 (V): N 120.920 120.920 122.100 -1.180 RESID 132 (V): HA 3.828 3.828 3.923 -0.095 RESID 132 (V): C 176.230 176.230 175.150 1.080 RESID 132 (V): CA 64.850 64.850 63.004 1.846 RESID 132 (V): CB 31.480 31.480 31.830 -0.350 RESID 132 (V): H 7.242 7.242 7.104 0.138 RESID 133 (K): N 128.310 128.310 128.112 0.198 RESID 133 (K): HA 4.469 4.469 4.517 -0.048 RESID 133 (K): C 175.720 175.720 175.367 0.353 RESID 133 (K): CA 55.360 55.360 54.360 1.000 RESID 133 (K): CB 34.720 34.720 33.764 0.956 RESID 133 (K): H 8.297 8.297 8.101 0.196 RESID 134 (A): N 123.150 123.150 122.918 0.232 RESID 134 (A): HA 4.317 4.317 4.487 -0.170 RESID 134 (A): C 178.010 178.010 177.248 0.762 RESID 134 (A): CA 52.450 52.450 52.463 -0.013 RESID 134 (A): CB 19.480 19.480 18.747 0.733 RESID 134 (A): H 8.215 8.215 8.456 -0.241 RESID 135 (S): N 114.370 114.370 118.989 -4.619 RESID 135 (S): HA 4.698 4.698 4.728 -0.030 RESID 135 (S): C 175.360 175.360 175.233 0.127 RESID 135 (S): CA 57.670 57.670 56.462 1.208 RESID 135 (S): CB 65.200 65.200 64.628 0.572 RESID 135 (S): H 8.192 8.192 8.144 0.048 RESID 136 (E): N 122.860 122.860 122.904 -0.044 RESID 136 (E): C 176.560 176.560 176.203 0.357 RESID 136 (E): CA 58.390 58.390 58.409 -0.019 RESID 136 (E): CB 29.580 29.580 28.916 0.664 RESID 136 (E): H 8.856 8.856 8.840 0.016 RESID 137 (D): N 118.310 118.310 118.073 0.237 RESID 137 (D): HA 4.525 4.525 4.553 -0.028 RESID 137 (D): C 176.900 176.900 177.382 -0.482 RESID 137 (D): CA 54.290 54.290 53.837 0.452 RESID 137 (D): CB 40.480 40.480 40.774 -0.294 RESID 137 (D): H 8.138 8.138 7.658 0.480 RESID 138 (G): N 108.170 108.170 107.867 0.303 RESID 138 (G): C 174.940 174.940 174.449 0.491 RESID 138 (G): CA 45.560 45.560 44.925 0.635 RESID 138 (G): H 8.027 8.027 8.015 0.012 RESID 139 (T): N 117.720 117.720 113.937 3.783 RESID 139 (T): HA 4.135 4.135 4.332 -0.197 RESID 139 (T): C 174.380 174.380 173.992 0.388 RESID 139 (T): CA 64.600 64.600 62.023 2.577 RESID 139 (T): CB 69.550 69.550 69.774 -0.224 RESID 139 (T): H 8.009 8.009 7.642 0.367 RESID 140 (K): N 125.620 125.620 123.026 2.594 RESID 140 (K): HA 4.642 4.642 4.556 0.086 RESID 140 (K): C 177.190 177.190 175.729 1.461 RESID 140 (K): CA 55.230 55.230 54.321 0.909 RESID 140 (K): CB 35.030 35.030 35.482 -0.452 RESID 140 (K): H 8.477 8.477 8.097 0.380 RESID 141 (V): N 116.850 116.850 119.697 -2.847 RESID 141 (V): HA 3.924 3.924 4.358 -0.434 RESID 141 (V): C 175.620 175.620 176.343 -0.723 RESID 141 (V): CA 62.590 62.590 61.938 0.652 RESID 141 (V): H 7.985 7.985 8.176 -0.191 RESID 142 (I): N 123.310 123.310 126.637 -3.327 RESID 142 (I): HA 3.865 3.865 4.260 -0.395 RESID 142 (I): C 175.660 175.660 175.418 0.242 RESID 142 (I): CA 62.330 62.330 61.978 0.352 RESID 142 (I): H 8.395 8.395 8.552 -0.157 RESID 143 (Q): N 126.470 126.470 126.460 0.010 RESID 143 (Q): HA 4.395 4.395 4.413 -0.018 RESID 143 (Q): C 176.640 176.640 175.594 1.046 RESID 143 (Q): CA 57.280 57.280 55.656 1.624 RESID 143 (Q): CB 31.010 31.010 31.306 -0.296 RESID 143 (Q): H 9.309 9.309 8.328 0.981 RESID 144 (N): N 112.670 112.670 118.603 -5.933 RESID 144 (N): HA 4.832 4.832 5.072 -0.240 RESID 144 (N): C 174.980 174.980 175.895 -0.915 RESID 144 (N): CA 52.450 52.450 51.764 0.686 RESID 144 (N): CB 40.720 40.720 41.014 -0.294 RESID 144 (N): H 7.606 7.606 8.756 -1.150 RESID 145 (I): N 109.260 109.260 122.663 -13.403 RESID 145 (I): HA 3.993 3.993 3.735 0.258 RESID 145 (I): C 175.850 175.850 174.918 0.932 RESID 145 (I): CA 64.080 64.080 62.868 1.212 RESID 145 (I): CB 35.110 35.110 38.358 -3.248 RESID 145 (I): H 7.717 7.717 8.133 -0.416 RESID 146 (K): N 118.050 118.050 116.493 1.557 RESID 146 (K): HA 3.994 3.994 4.404 -0.410 RESID 146 (K): C 176.360 176.360 175.935 0.425 RESID 146 (K): CA 57.150 57.150 54.794 2.356 RESID 146 (K): CB 31.010 31.010 31.922 -0.912 RESID 146 (K): H 8.012 8.012 7.685 0.327 RESID 147 (D): N 122.790 122.790 123.015 -0.225 RESID 147 (D): HA 4.306 4.306 4.597 -0.291 RESID 147 (D): C 176.450 176.450 176.171 0.279 RESID 147 (D): CA 55.230 55.230 54.742 0.488 RESID 147 (D): CB 44.120 44.120 42.623 1.496 RESID 147 (D): H 7.182 7.182 7.303 -0.121 RESID 148 (D): N 128.410 128.410 122.190 6.220 RESID 148 (D): HA 4.451 4.451 4.245 0.206 RESID 148 (D): C 177.980 177.980 177.508 0.472 RESID 148 (D): CA 57.750 57.750 57.849 -0.099 RESID 148 (D): CB 41.120 41.120 41.100 0.020 RESID 148 (D): H 8.927 8.927 8.687 0.240 RESID 149 (R): N 117.420 117.420 117.060 0.360 RESID 149 (R): HA 4.162 4.162 3.946 0.216 RESID 149 (R): C 177.710 177.710 177.223 0.487 RESID 149 (R): CA 58.690 58.690 58.451 0.239 RESID 149 (R): H 9.733 9.733 8.245 1.488 RESID 150 (T): N 107.520 107.520 116.367 -8.847 RESID 150 (T): HA 4.094 4.094 3.805 0.289 RESID 150 (T): C 177.170 177.170 176.784 0.386 RESID 150 (T): CA 62.160 62.160 66.455 -4.295 RESID 150 (T): CB 69.940 69.940 68.152 1.788 RESID 150 (T): H 7.688 7.688 7.178 0.510 RESID 151 (N): N 121.660 121.660 120.281 1.379 RESID 151 (N): HA 4.522 4.522 4.467 0.055 RESID 151 (N): C 177.520 177.520 177.739 -0.219 RESID 151 (N): CA 57.620 57.620 56.550 1.069 RESID 151 (N): CB 38.350 38.350 37.880 0.469 RESID 151 (N): H 8.717 8.717 8.695 0.022 RESID 152 (T): N 112.410 112.410 117.128 -4.718 RESID 152 (T): HA 3.988 3.988 4.038 -0.050 RESID 152 (T): C 177.340 177.340 176.176 1.164 RESID 152 (T): CA 65.410 65.410 67.150 -1.740 RESID 152 (T): CB 68.280 68.280 68.576 -0.296 RESID 152 (T): H 7.823 7.823 7.677 0.146 RESID 153 (W): N 124.340 124.340 123.684 0.656 RESID 153 (W): HA 4.267 4.267 4.402 -0.135 RESID 153 (W): CA 63.010 63.010 61.017 1.993 RESID 153 (W): H 8.072 8.072 7.683 0.389 RESID 154 (F): N 118.820 118.820 118.525 0.295 RESID 154 (F): HA 4.238 4.238 3.812 0.426 RESID 154 (F): C 178.960 178.960 178.066 0.894 RESID 154 (F): CA 64.680 64.680 62.088 2.592 RESID 154 (F): H 7.802 7.802 8.725 -0.923 RESID 155 (V): N 124.010 124.010 117.373 6.637 RESID 155 (V): HA 4.605 4.605 4.257 0.348 RESID 155 (V): C 180.440 180.440 178.637 1.803 RESID 155 (V): CA 66.270 66.270 65.409 0.861 RESID 155 (V): H 8.699 8.699 8.652 0.047 RESID 156 (A): N 121.800 121.800 122.765 -0.965 RESID 156 (A): HA 4.156 4.156 4.115 0.041 RESID 156 (A): C 178.070 178.070 178.975 -0.905 RESID 156 (A): CA 54.200 54.200 54.755 -0.555 RESID 156 (A): CB 18.210 18.210 18.481 -0.271 RESID 156 (A): H 7.984 7.984 7.758 0.226 RESID 157 (H): N 113.440 113.440 113.602 -0.162 RESID 157 (H): HA 4.685 4.685 4.454 0.231 RESID 157 (H): C 173.010 173.010 175.223 -2.213 RESID 157 (H): CA 56.900 56.900 56.368 0.532 RESID 157 (H): CB 28.210 28.210 30.397 -2.187 RESID 157 (H): H 7.391 7.391 7.882 -0.491 RESID 158 (G): N 104.180 104.180 106.094 -1.914 RESID 158 (G): C 174.420 174.420 174.313 0.107 RESID 158 (G): CA 46.030 46.030 44.843 1.187 RESID 158 (G): H 7.648 7.648 7.736 -0.088 RESID 159 (F): N 118.540 118.540 123.309 -4.769 RESID 159 (F): HA 4.599 4.599 4.495 0.104 RESID 159 (F): C 175.080 175.080 175.430 -0.350 RESID 159 (F): CA 57.750 57.750 58.387 -0.637 RESID 159 (F): CB 40.400 40.400 38.874 1.526 RESID 159 (F): H 8.313 8.313 8.590 -0.277 RESID 160 (K): N 120.730 120.730 125.434 -4.704 RESID 160 (K): HA 4.686 4.686 4.470 0.216 RESID 160 (K): C 178.230 178.230 177.428 0.802 RESID 160 (K): CA 55.060 55.060 55.834 -0.774 RESID 160 (K): CB 33.530 33.530 34.027 -0.497 RESID 160 (K): H 9.017 9.017 8.452 0.565 RESID 161 (V): N 124.990 124.990 126.867 -1.877 RESID 161 (V): HA 3.468 3.468 3.786 -0.318 RESID 161 (V): C 178.090 178.090 177.795 0.295 RESID 161 (V): CA 67.460 67.460 65.846 1.614 RESID 161 (V): CB 31.320 31.320 31.259 0.061 RESID 161 (V): H 8.701 8.701 8.960 -0.259 RESID 162 (A): N 118.140 118.140 120.715 -2.575 RESID 162 (A): HA 4.194 4.194 4.225 -0.031 RESID 162 (A): C 178.640 178.640 178.412 0.228 RESID 162 (A): CA 54.250 54.250 54.205 0.045 RESID 162 (A): CB 19.160 19.160 18.372 0.788 RESID 162 (A): H 8.482 8.482 8.329 0.153 RESID 163 (E): N 115.120 115.120 116.082 -0.962 RESID 163 (E): HA 4.454 4.454 4.438 0.016 RESID 163 (E): C 176.110 176.110 175.139 0.971 RESID 163 (E): CA 55.570 55.570 55.717 -0.147 RESID 163 (E): CB 30.690 30.690 30.714 -0.024 RESID 163 (E): H 7.622 7.622 8.007 -0.385 RESID 164 (L): N 121.040 121.040 116.274 4.766 RESID 164 (L): HA 5.020 5.020 5.499 -0.479 RESID 164 (L): C 177.940 177.940 176.373 1.567 RESID 164 (L): CA 54.160 54.160 53.100 1.060 RESID 164 (L): CB 42.850 42.850 43.798 -0.948 RESID 164 (L): H 7.340 7.340 7.358 -0.018 RESID 165 (N): N 120.320 120.320 121.012 -0.692 RESID 165 (N): HA 4.587 4.587 4.762 -0.175 RESID 165 (N): C 176.750 176.750 174.889 1.861 RESID 165 (N): CA 52.190 52.190 52.935 -0.745 RESID 165 (N): CB 39.690 39.690 40.141 -0.451 RESID 165 (N): H 8.419 8.419 8.984 -0.565 RESID 166 (D): N 120.010 120.010 120.786 -0.776 RESID 166 (D): HA 4.435 4.435 4.564 -0.129 RESID 166 (D): C 175.620 175.620 175.297 0.323 RESID 166 (D): CA 53.350 53.350 54.961 -1.611 RESID 166 (D): CB 38.900 38.900 40.932 -2.032 RESID 166 (D): H 8.299 8.299 8.695 -0.396 RESID 167 (V): N 121.580 121.580 124.071 -2.491 RESID 167 (V): HA 4.220 4.220 4.511 -0.291 RESID 167 (V): C 175.530 175.530 174.133 1.397 RESID 167 (V): CA 61.520 61.520 59.640 1.880 RESID 167 (V): CB 33.930 33.930 36.277 -2.347 RESID 167 (V): H 7.361 7.361 7.920 -0.559 RESID 168 (T): N 116.400 116.400 117.401 -1.001 RESID 168 (T): HA 4.816 4.816 4.562 0.254 RESID 168 (T): C 175.570 175.570 175.452 0.118 RESID 168 (T): CA 61.430 61.430 62.124 -0.694 RESID 168 (T): CB 70.970 70.970 69.204 1.766 RESID 168 (T): H 8.142 8.142 8.291 -0.149 RESID 169 (L): N 118.800 118.800 125.762 -6.962 RESID 169 (L): HA 3.944 3.944 4.194 -0.250 RESID 169 (L): C 179.070 179.070 177.972 1.098 RESID 169 (L): CA 58.440 58.440 57.352 1.089 RESID 169 (L): CB 41.120 41.120 42.267 -1.147 RESID 169 (L): H 8.237 8.237 8.932 -0.695 RESID 170 (E): N 116.560 116.560 119.722 -3.162 RESID 170 (E): HA 4.010 4.010 3.889 0.121 RESID 170 (E): C 178.900 178.900 178.589 0.311 RESID 170 (E): CA 59.810 59.810 59.945 -0.135 RESID 170 (E): CB 29.510 29.510 29.116 0.395 RESID 170 (E): H 8.474 8.474 7.787 0.687 RESID 171 (K): N 120.690 120.690 119.950 0.740 RESID 171 (K): HA 4.136 4.136 4.086 0.050 RESID 171 (K): C 178.920 178.920 178.689 0.231 RESID 171 (K): CA 59.080 59.080 59.465 -0.385 RESID 171 (K): H 7.684 7.684 8.150 -0.466 RESID 172 (L): N 118.480 118.480 120.452 -1.972 RESID 172 (L): HA 3.951 3.951 4.130 -0.179 RESID 172 (L): C 177.940 177.940 178.599 -0.659 RESID 172 (L): CA 58.520 58.520 57.912 0.608 RESID 172 (L): CB 41.830 41.830 41.168 0.662 RESID 172 (L): H 8.138 8.138 7.923 0.215 RESID 173 (A): N 118.900 118.900 120.405 -1.505 RESID 173 (A): HA 3.817 3.817 4.033 -0.216 RESID 173 (A): C 180.050 180.050 179.434 0.616 RESID 173 (A): CA 55.870 55.870 55.596 0.274 RESID 173 (A): CB 18.610 18.610 18.498 0.112 RESID 173 (A): H 8.739 8.739 8.678 0.061 RESID 174 (T): N 113.320 113.320 113.301 0.019 RESID 174 (T): HA 3.968 3.968 4.011 -0.043 RESID 174 (T): C 176.300 176.300 176.694 -0.394 RESID 174 (T): CA 67.080 67.080 65.959 1.121 RESID 174 (T): CB 69.390 69.390 68.494 0.896 RESID 174 (T): H 7.603 7.603 8.119 -0.516 RESID 175 (V): N 119.380 119.380 121.971 -2.591 RESID 175 (V): HA 3.965 3.965 3.720 0.245 RESID 175 (V): C 177.960 177.960 177.752 0.208 RESID 175 (V): CA 66.010 66.010 66.611 -0.601 RESID 175 (V): CB 31.560 31.560 31.589 -0.029 RESID 175 (V): H 7.558 7.558 7.927 -0.369 RESID 176 (V): N 119.720 119.720 120.094 -0.374 RESID 176 (V): HA 3.529 3.529 3.683 -0.154 RESID 176 (V): C 178.030 178.030 176.620 1.410 RESID 176 (V): CA 67.980 67.980 65.664 2.316 RESID 176 (V): CB 31.010 31.010 32.055 -1.045 RESID 176 (V): H 8.583 8.583 8.397 0.186 RESID 177 (N): N 117.380 117.380 118.076 -0.696 RESID 177 (N): HA 4.364 4.364 4.332 0.032 RESID 177 (N): C 178.070 178.070 177.258 0.812 RESID 177 (N): CA 57.030 57.030 56.638 0.392 RESID 177 (N): CB 38.820 38.820 38.522 0.298 RESID 177 (N): H 8.386 8.386 8.241 0.145 RESID 178 (E): N 118.920 118.920 120.439 -1.519 RESID 178 (E): HA 3.962 3.962 4.093 -0.131 RESID 178 (E): C 177.660 177.660 178.345 -0.685 RESID 178 (E): CA 59.340 59.340 58.941 0.399 RESID 178 (E): CB 29.660 29.660 29.701 -0.041 RESID 178 (E): H 7.940 7.940 7.807 0.133 RESID 179 (L): N 118.680 118.680 117.424 1.256 RESID 179 (L): HA 4.425 4.425 4.334 0.091 RESID 179 (L): C 178.540 178.540 179.536 -0.996 RESID 179 (L): CA 58.390 58.390 56.907 1.484 RESID 179 (L): CB 43.170 43.170 42.138 1.032 RESID 179 (L): H 7.505 7.505 7.718 -0.213 RESID 180 (V): N 114.380 114.380 113.535 0.845 RESID 180 (V): HA 3.788 3.788 3.992 -0.204 RESID 180 (V): C 176.770 176.770 177.045 -0.275 RESID 180 (V): CA 66.350 66.350 65.224 1.126 RESID 180 (V): CB 31.950 31.950 31.572 0.378 RESID 180 (V): H 8.500 8.500 8.462 0.038 RESID 181 (S): N 111.600 111.600 114.913 -3.313 RESID 181 (S): HA 4.649 4.649 4.638 0.011 RESID 181 (S): C 172.870 172.870 174.009 -1.139 RESID 181 (S): CA 57.410 57.410 56.719 0.691 RESID 181 (S): CB 63.940 63.940 62.957 0.983 RESID 181 (S): H 7.719 7.719 7.776 -0.057 RESID 182 (H): N 124.590 124.590 119.858 4.732 RESID 182 (H): HA 4.144 4.144 4.768 -0.624 RESID 182 (H): C 177.890 177.890 175.604 2.286 RESID 182 (H): CA 59.040 59.040 55.358 3.682 RESID 182 (H): CB 31.950 31.950 30.400 1.550 RESID 182 (H): H 7.181 7.181 7.380 -0.199 RESID 183 (K): N 127.600 127.600 122.967 4.633 RESID 183 (K): HA 4.001 4.001 3.909 0.092 RESID 183 (K): C 179.450 179.450 178.710 0.740 RESID 183 (K): CA 60.230 60.230 60.917 -0.687 RESID 183 (K): CB 32.190 32.190 32.299 -0.109 RESID 183 (K): H 8.602 8.602 8.808 -0.206 RESID 184 (D): N 123.690 123.690 118.486 5.204 RESID 184 (D): HA 4.868 4.868 4.543 0.325 RESID 184 (D): C 178.600 178.600 178.366 0.234 RESID 184 (D): CA 58.570 58.570 57.127 1.443 RESID 184 (D): CB 41.510 41.510 40.934 0.575 RESID 184 (D): H 10.904 10.904 8.405 2.499 RESID 185 (M): N 122.140 122.140 118.952 3.188 RESID 185 (M): HA 4.139 4.139 4.071 0.068 RESID 185 (M): C 177.810 177.810 177.467 0.343 RESID 185 (M): CA 58.480 58.480 57.307 1.173 RESID 185 (M): CB 34.480 34.480 31.845 2.635 RESID 185 (M): H 7.424 7.424 7.207 0.217 RESID 186 (I): N 119.110 119.110 120.407 -1.297 RESID 186 (I): HA 3.628 3.628 3.658 -0.030 RESID 186 (I): C 178.010 178.010 178.222 -0.212 RESID 186 (I): CA 64.850 64.850 64.177 0.673 RESID 186 (I): H 8.262 8.262 8.324 -0.062 RESID 187 (Y): N 119.020 119.020 121.767 -2.747 RESID 187 (Y): HA 4.115 4.115 4.099 0.016 RESID 187 (Y): C 178.810 178.810 177.963 0.847 RESID 187 (Y): CA 62.240 62.240 62.245 -0.005 RESID 187 (Y): CB 45.770 45.770 38.278 7.492 RESID 187 (Y): H 7.768 7.768 7.907 -0.139 RESID 188 (I): N 118.750 118.750 119.449 -0.699 RESID 188 (I): HA 3.418 3.418 3.412 0.006 RESID 188 (I): C 176.920 176.920 177.710 -0.790 RESID 188 (I): CA 65.710 65.710 64.433 1.277 RESID 188 (I): CB 37.800 37.800 37.612 0.188 RESID 188 (I): H 8.217 8.217 8.491 -0.274 RESID 189 (N): N 118.890 118.890 118.713 0.177 RESID 189 (N): HA 4.306 4.306 4.161 0.145 RESID 189 (N): C 178.600 178.600 176.700 1.900 RESID 189 (N): CA 56.900 56.900 56.593 0.307 RESID 189 (N): CB 38.190 38.190 38.271 -0.081 RESID 189 (N): H 8.401 8.401 8.408 -0.007 RESID 190 (D): N 119.770 119.770 120.681 -0.911 RESID 190 (D): HA 4.326 4.326 4.271 0.055 RESID 190 (D): C 178.450 178.450 177.757 0.693 RESID 190 (D): CA 57.670 57.670 57.644 0.026 RESID 190 (D): CB 41.120 41.120 40.916 0.204 RESID 190 (D): H 8.351 8.351 8.245 0.106 RESID 191 (A): N 121.840 121.840 122.209 -0.369 RESID 191 (A): HA 3.943 3.943 3.804 0.139 RESID 191 (A): C 180.120 180.120 179.473 0.647 RESID 191 (A): CA 54.800 54.800 54.902 -0.102 RESID 191 (A): CB 18.530 18.530 18.288 0.242 RESID 191 (A): H 7.883 7.883 7.633 0.250 RESID 192 (M): N 115.660 115.660 118.131 -2.471 RESID 192 (M): HA 4.329 4.329 3.960 0.369 RESID 192 (M): C 178.330 178.330 178.079 0.251 RESID 192 (M): CA 56.470 56.470 58.000 -1.530 RESID 192 (M): H 8.235 8.235 8.247 -0.012 RESID 193 (K): N 120.910 120.910 119.938 0.972 RESID 193 (K): HA 4.034 4.034 3.845 0.189 RESID 193 (K): C 178.200 178.200 178.705 -0.505 RESID 193 (K): CA 59.850 59.850 59.220 0.630 RESID 193 (K): CB 32.590 32.590 31.839 0.751 RESID 193 (K): H 7.642 7.642 8.238 -0.596 RESID 194 (Q): N 116.010 116.010 118.120 -2.110 RESID 194 (Q): HA 4.190 4.190 3.950 0.240 RESID 194 (Q): C 177.150 177.150 177.929 -0.779 RESID 194 (Q): CA 58.010 58.010 58.955 -0.945 RESID 194 (Q): CB 29.190 29.190 28.491 0.699 RESID 194 (Q): H 7.899 7.899 8.119 -0.220 RESID 195 (N): N 117.220 117.220 118.580 -1.360 RESID 195 (N): HA 4.696 4.696 4.096 0.600 RESID 195 (N): C 175.920 175.920 177.221 -1.301 RESID 195 (N): CA 54.970 54.970 56.030 -1.060 RESID 195 (N): H 7.806 7.806 7.700 0.106 RESID 196 (V): N 119.950 119.950 114.855 5.095 RESID 196 (V): HA 3.704 3.704 3.780 -0.076 RESID 196 (V): CA 65.030 65.030 65.148 -0.118 RESID 196 (V): H 7.987 7.987 8.233 -0.246 RESID 197 (D): N 121.220 121.220 121.566 -0.346 RESID 197 (D): HA 4.487 4.487 4.328 0.159 RESID 197 (D): C 177.240 177.240 178.096 -0.856 RESID 197 (D): CA 56.210 56.210 58.027 -1.817 RESID 197 (D): CB 40.800 40.800 40.816 -0.016 RESID 197 (D): H 8.306 8.306 8.134 0.172 RESID 198 (K): N 118.860 118.860 120.108 -1.248 RESID 198 (K): HA 4.228 4.228 4.029 0.199 RESID 198 (K): C 177.300 177.300 179.471 -2.171 RESID 198 (K): CA 57.540 57.540 59.504 -1.964 RESID 198 (K): CB 33.060 33.060 32.341 0.719 RESID 198 (K): H 7.739 7.739 7.894 -0.155 RESID 199 (W): N 120.960 120.960 119.756 1.204 RESID 199 (W): HA 4.823 4.823 4.640 0.183 RESID 199 (W): C 177.450 177.450 179.039 -1.589 RESID 199 (W): CA 57.800 57.800 58.618 -0.818 RESID 199 (W): CB 30.060 30.060 28.651 1.409 RESID 199 (W): H 7.947 7.947 8.311 -0.364 RESID 200 (T): N 113.940 113.940 117.768 -3.828 RESID 200 (T): HA 4.449 4.449 4.001 0.448 RESID 200 (T): C 175.700 175.700 176.709 -1.009 RESID 200 (T): CA 62.930 62.930 67.366 -4.436 RESID 200 (T): CB 70.730 70.730 68.586 2.144 RESID 200 (T): H 8.231 8.231 8.355 -0.124 RESID 201 (K): N 123.250 123.250 121.712 1.538 RESID 201 (K): HA 3.885 3.885 3.973 -0.088 RESID 201 (K): C 178.170 178.170 178.869 -0.699 RESID 201 (K): CA 59.040 59.040 60.277 -1.237 RESID 201 (K): CB 32.980 32.980 32.211 0.769 RESID 201 (K): H 8.309 8.309 8.115 0.194 RESID 202 (E): N 119.370 119.370 119.255 0.115 RESID 202 (E): HA 4.078 4.078 4.035 0.043 RESID 202 (E): C 178.770 178.770 178.741 0.029 RESID 202 (E): CA 59.290 59.290 59.824 -0.534 RESID 202 (E): CB 29.660 29.660 29.338 0.322 RESID 202 (E): H 8.503 8.503 8.612 -0.109 RESID 203 (E): N 121.080 121.080 120.087 0.993 RESID 203 (E): HA 4.075 4.075 4.013 0.062 RESID 203 (E): C 178.320 178.320 179.076 -0.756 RESID 203 (E): CA 59.080 59.080 59.611 -0.531 RESID 203 (E): CB 30.060 30.060 29.541 0.518 RESID 203 (E): H 8.108 8.108 8.315 -0.207 RESID 204 (S): N 115.190 115.190 115.970 -0.780 RESID 204 (S): HA 4.060 4.060 4.186 -0.126 RESID 204 (S): C 176.710 176.710 177.007 -0.297 RESID 204 (S): CA 61.730 61.730 62.321 -0.591 RESID 204 (S): CB 64.490 64.490 62.985 1.505 RESID 204 (S): H 8.190 8.190 8.039 0.151 RESID 205 (E): N 122.020 122.020 121.680 0.340 RESID 205 (E): HA 4.070 4.070 4.143 -0.073 RESID 205 (E): C 178.430 178.430 178.961 -0.531 RESID 205 (E): CA 58.570 58.570 59.005 -0.435 RESID 205 (E): CB 29.660 29.660 29.462 0.198 RESID 205 (E): H 8.032 8.032 8.416 -0.384 RESID 206 (R): N 120.800 120.800 120.522 0.278 RESID 206 (R): HA 4.032 4.032 4.113 -0.081 RESID 206 (R): C 178.490 178.490 178.761 -0.271 RESID 206 (R): CA 59.160 59.160 59.200 -0.040 RESID 206 (R): CB 30.690 30.690 30.173 0.517 RESID 206 (R): H 7.862 7.862 8.438 -0.576 RESID 207 (L): N 119.620 119.620 120.706 -1.086 RESID 207 (L): HA 4.039 4.039 4.053 -0.014 RESID 207 (L): C 179.010 179.010 177.856 1.154 RESID 207 (L): CA 57.500 57.500 57.905 -0.405 RESID 207 (L): CB 41.910 41.910 41.828 0.082 RESID 207 (L): H 8.038 8.038 8.326 -0.288 RESID 208 (A): N 122.280 122.280 121.553 0.727 RESID 208 (A): HA 4.027 4.027 3.994 0.033 RESID 208 (A): C 179.450 179.450 179.592 -0.142 RESID 208 (A): CA 54.800 54.800 55.026 -0.226 RESID 208 (A): CB 18.690 18.690 18.200 0.490 RESID 208 (A): H 7.922 7.922 8.212 -0.290 RESID 209 (M): N 117.230 117.230 119.056 -1.826 RESID 209 (M): HA 4.240 4.240 4.056 0.184 RESID 209 (M): C 178.130 178.130 178.200 -0.070 RESID 209 (M): CA 57.750 57.750 59.137 -1.387 RESID 209 (M): CB 32.590 32.590 32.761 -0.171 RESID 209 (M): H 7.856 7.856 8.254 -0.398 RESID 210 (M): N 118.960 118.960 117.749 1.211 RESID 210 (M): HA 4.193 4.193 4.205 -0.012 RESID 210 (M): C 177.680 177.680 178.599 -0.919 RESID 210 (M): CA 57.580 57.580 57.172 0.409 RESID 210 (M): CB 32.820 32.820 31.038 1.782 RESID 210 (M): H 7.921 7.921 8.150 -0.229 RESID 211 (A): N 122.780 122.780 121.644 1.136 RESID 211 (A): HA 4.197 4.197 4.105 0.092 RESID 211 (A): C 178.820 178.820 180.038 -1.218 RESID 211 (A): CA 53.860 53.860 55.144 -1.284 RESID 211 (A): CB 19.080 19.080 18.046 1.034 RESID 211 (A): H 7.941 7.941 8.128 -0.187 RESID 212 (E): N 118.610 118.610 118.772 -0.162 RESID 212 (E): HA 4.150 4.150 4.083 0.067 RESID 212 (E): C 177.620 177.620 178.939 -1.319 RESID 212 (E): CA 57.970 57.970 58.604 -0.634 RESID 212 (E): CB 29.980 29.980 29.582 0.398 RESID 212 (E): H 8.036 8.036 8.070 -0.034 RESID 213 (Q): N 118.890 118.890 117.608 1.282 RESID 213 (Q): HA 4.246 4.246 4.163 0.083 RESID 213 (Q): C 177.300 177.300 177.066 0.234 RESID 213 (Q): CA 57.030 57.030 56.505 0.525 RESID 213 (Q): CB 29.350 29.350 29.741 -0.392 RESID 213 (Q): H 8.102 8.102 8.061 0.041 RESID 214 (G): N 108.550 108.550 106.621 1.929 RESID 214 (G): C 174.660 174.660 174.147 0.513 RESID 214 (G): CA 46.030 46.030 44.965 1.065 RESID 214 (G): H 8.149 8.149 7.997 0.152 RESID 215 (I): N 119.390 119.390 121.382 -1.992 RESID 215 (I): HA 4.088 4.088 4.308 -0.220 RESID 215 (I): C 176.790 176.790 175.042 1.748 RESID 215 (I): CA 62.070 62.070 59.341 2.729 RESID 215 (I): CB 38.590 38.590 39.121 -0.531 RESID 215 (I): H 7.821 7.821 8.085 -0.264 RESID 216 (S): N 118.090 118.090 122.364 -4.274 RESID 216 (S): HA 4.442 4.442 4.501 -0.059 RESID 216 (S): C 175.400 175.400 174.700 0.700 RESID 216 (S): CA 58.990 58.990 58.008 0.982 RESID 216 (S): CB 64.180 64.180 62.820 1.360 RESID 216 (S): H 8.249 8.249 8.781 -0.532 RESID 217 (G): N 110.740 110.740 114.278 -3.538 RESID 217 (G): C 174.130 174.130 172.763 1.367 RESID 217 (G): CA 45.650 45.650 45.316 0.334 RESID 217 (G): H 8.291 8.291 7.905 0.386 RESID 218 (A): N 123.590 123.590 124.081 -0.491 RESID 218 (A): HA 4.295 4.295 4.449 -0.154 RESID 218 (A): C 178.000 178.000 177.161 0.839 RESID 218 (A): CA 52.920 52.920 51.596 1.324 RESID 218 (A): CB 19.400 19.400 18.915 0.485 RESID 218 (A): H 8.077 8.077 8.111 -0.034 RESID 219 (K): N 120.070 120.070 127.014 -6.944 RESID 219 (K): HA 4.355 4.355 4.349 0.006 RESID 219 (K): C 176.920 176.920 177.008 -0.088 RESID 219 (K): CA 56.470 56.470 55.798 0.672 RESID 219 (K): CB 31.010 31.010 32.566 -1.556 RESID 219 (K): H 8.223 8.223 8.437 -0.214 RESID 220 (G): N 109.790 109.790 112.356 -2.566 RESID 220 (G): C 174.360 174.360 174.014 0.346 RESID 220 (G): CA 45.650 45.650 44.745 0.905 RESID 220 (G): H 8.447 8.447 8.548 -0.101 RESID 221 (K): N 120.320 120.320 121.397 -1.077 RESID 221 (K): HA 4.353 4.353 4.212 0.141 RESID 221 (K): C 176.450 176.450 176.521 -0.071 RESID 221 (K): CA 56.470 56.470 55.702 0.768 RESID 221 (K): CB 33.530 33.530 30.865 2.665 RESID 221 (K): H 8.116 8.116 7.828 0.288 RESID 222 (K): N 123.860 123.860 125.519 -1.659 RESID 222 (K): HA 4.346 4.346 4.022 0.324 RESID 222 (K): C 175.320 175.320 176.056 -0.736 RESID 222 (K): CA 56.430 56.430 58.145 -1.715 RESID 222 (K): CB 33.450 33.450 32.851 0.599 RESID 222 (K): H 8.419 8.419 8.261 0.158 N HA C CA CB H RESID 3 (G): -1.453 ----- 1.018 0.488 ----- 0.308 RESID 4 (I): -2.125 -0.255 1.443 1.051 -1.144 -0.253 RESID 5 (E): -3.212 -0.240 1.069 0.976 2.889 -0.351 RESID 6 (G): -3.841 ----- -0.734 0.273 ----- -0.432 RESID 7 (C): -1.249 ----- ----- ----- ----- 0.056 RESID 8 (T): -3.349 -0.046 ----- ----- ----- -0.041 RESID 9 (E): 2.078 ----- ----- ----- ----- 0.886 RESID 10 (D): -0.985 -0.134 ----- ----- ----- -0.211 RESID 11 (E): -3.341 -0.002 ----- ----- ----- -0.478 RESID 12 (K): 2.824 0.361 1.508 ----- ----- -0.295 RESID 13 (R): 3.318 -0.186 -0.265 1.796 -0.635 0.338 RESID 14 (D): 0.728 0.134 0.523 -0.433 0.366 -0.469 RESID 15 (S): 2.260 0.066 1.206 -0.067 1.655 -0.212 RESID 16 (V): -4.070 -0.139 1.005 0.972 ----- -0.637 RESID 17 (V): -6.195 -0.154 0.769 0.852 1.073 -0.257 RESID 18 (E): -4.400 -0.247 1.075 0.916 1.024 -0.427 RESID 19 (G): -3.327 ----- 0.851 0.103 ----- -0.092 RESID 20 (A): -0.720 -0.203 0.359 0.624 0.218 -0.070 RESID 21 (T): -4.706 -0.199 0.174 0.474 0.166 -0.369 RESID 22 (S): -4.723 -0.143 -0.206 0.481 0.384 -0.477 RESID 23 (V): -0.886 -0.097 0.545 0.615 2.198 -0.519 RESID 24 (E): -1.940 -0.143 1.477 0.271 -1.769 0.115 RESID 25 (A): -0.913 -0.465 1.119 1.345 -1.555 -0.510 RESID 26 (S): 1.855 -0.089 -0.714 -0.074 1.090 -0.629 RESID 27 (L): 1.702 0.230 -0.647 0.753 -1.205 0.737 RESID 28 (K): -2.498 -0.160 -0.175 2.144 0.591 0.194 RESID 29 (E): 0.150 -0.283 0.945 0.103 ----- -0.906 RESID 30 (Q): 0.645 -0.093 -0.091 1.287 1.152 0.301 RESID 31 (I): -1.894 0.153 0.073 -0.530 -6.981 1.017 RESID 32 (D): -0.672 -0.102 -0.348 0.032 0.646 0.625 RESID 33 (W): -1.666 -0.332 1.727 2.013 ----- 0.315 RESID 34 (L): -1.685 -0.276 0.417 0.781 ----- 0.315 RESID 35 (A): -0.664 -0.013 1.124 0.478 0.392 0.218 RESID 36 (E): -2.448 0.242 -1.300 -0.046 0.109 0.112 RESID 37 (R): -0.702 0.417 -1.284 0.093 0.087 -0.479 RESID 38 (Y): -2.654 0.084 -1.296 -0.506 -0.190 -0.450 RESID 39 (S): -4.406 0.288 0.658 0.749 1.792 0.382 RESID 40 (A): -0.950 -0.213 -0.756 1.794 -0.457 -0.602 RESID 41 (D): -6.007 -0.194 1.247 -0.888 -1.711 -0.445 RESID 42 (L): 8.631 -0.442 1.400 0.415 0.277 0.525 RESID 43 (T): 1.067 -0.452 -0.002 2.161 0.119 0.231 RESID 44 (N): -0.545 -0.120 0.671 0.005 -0.470 -0.084 RESID 45 (K): -0.843 -0.032 0.433 -0.634 0.049 -0.012 RESID 46 (D): -1.931 -0.007 0.518 -0.626 -2.489 -0.253 RESID 47 (T): 0.646 -2.053 ----- 1.235 1.127 -0.310 RESID 48 (S): -2.054 -0.456 ----- -0.857 ----- 0.083 RESID 49 (K): -3.516 0.572 1.711 -1.558 0.880 -0.167 RESID 50 (W): 0.155 0.024 -1.894 0.866 -0.193 -0.662 RESID 51 (N): -0.885 0.072 0.414 -0.178 -0.842 -0.001 RESID 52 (T): 0.447 0.070 -0.814 2.048 -0.764 -0.449 RESID 53 (D): 1.747 -0.146 0.603 1.152 -0.234 0.377 RESID 54 (E): -1.598 -0.262 1.052 0.530 0.561 -0.899 RESID 55 (K): 0.205 0.013 0.153 -0.498 -1.047 0.480 RESID 56 (V): 0.666 -0.202 0.485 -0.687 -0.107 -0.172 RESID 57 (K): 4.441 -0.097 0.421 -0.016 0.317 0.201 RESID 58 (E): -0.762 -0.118 -1.357 0.793 0.791 -0.152 RESID 59 (L): -2.314 0.166 -0.782 -0.402 1.928 -0.520 RESID 60 (L): -1.501 0.126 1.114 -0.115 0.820 -0.191 RESID 61 (N): 5.778 -0.199 1.340 1.726 0.598 1.076 RESID 62 (E): 3.916 0.244 -0.554 -0.094 -0.843 0.534 RESID 63 (K): -0.002 0.177 -1.111 -0.733 0.142 -0.510 RESID 64 (A): 0.903 -0.450 -0.439 1.911 1.708 0.198 RESID 65 (V): -4.641 -0.121 2.480 1.359 0.583 -0.401 RESID 66 (G): 3.380 ----- ----- 1.139 ----- 1.327 RESID 67 (I): 0.453 0.000 0.173 -0.533 ----- -0.363 RESID 68 (E): 3.813 -0.352 0.130 1.858 2.102 0.894 RESID 69 (S): -2.875 -0.101 0.371 0.619 0.319 -0.438 RESID 70 (R): -1.779 -0.029 -0.510 0.721 ----- -0.544 RESID 71 (L): -2.082 -0.055 1.136 0.670 -0.982 -0.181 RESID 72 (L): 0.234 0.037 0.344 0.025 0.569 0.338 RESID 73 (A): 1.335 0.137 1.110 0.717 0.246 -0.102 RESID 74 (I): 0.060 -0.372 1.419 -1.003 ----- -0.476 RESID 75 (A): 3.485 -0.240 0.022 0.289 1.050 0.261 RESID 76 (K): 1.342 -0.412 0.964 0.715 0.511 0.213 RESID 77 (E): -0.737 0.275 -0.153 -0.948 ----- 0.036 RESID 78 (F): -0.836 -0.174 -2.369 ----- ----- 0.152 RESID 79 (H): 1.833 -0.055 ----- 0.704 ----- -0.592 RESID 80 (K): 1.887 0.063 0.154 0.729 -1.401 -0.213 RESID 81 (L): 0.650 -0.223 -1.344 1.322 0.065 0.413 RESID 82 (K): 1.406 ----- -2.141 2.551 3.405 -0.475 RESID 83 (S): -2.491 -0.253 -1.093 0.007 0.536 0.124 RESID 84 (V): 0.526 0.009 1.339 -0.665 ----- 0.418 RESID 85 (L): 0.143 -0.230 0.750 1.207 2.470 0.733 RESID 86 (C): -2.114 -0.432 -0.409 1.992 3.260 -0.299 RESID 87 (T): -4.201 -0.381 0.353 -2.109 0.577 -0.081 RESID 88 (G): -1.821 ----- 0.288 1.706 ----- 0.119 RESID 89 (V): -2.048 -0.180 0.055 0.620 1.599 0.194 RESID 90 (N): 2.016 -0.178 0.693 1.127 -0.665 -0.157 RESID 91 (E): 4.750 -0.331 1.407 2.123 ----- 0.088 RESID 92 (T): 3.279 -0.790 ----- ----- ----- 0.216 RESID 93 (P): ----- -0.108 -0.916 0.210 0.059 ----- RESID 94 (A): -2.610 -0.540 0.098 1.920 -0.624 -0.135 RESID 95 (H): -4.964 0.036 -1.881 -0.116 1.539 -0.610 RESID 96 (V): -6.461 -0.078 0.345 0.475 0.690 -0.602 RESID 97 (A): 1.269 -0.171 0.567 0.108 1.114 0.551 RESID 98 (N): -5.390 0.098 0.040 -1.625 -0.154 -0.608 RESID 99 (R): -2.347 0.432 0.125 -1.108 -2.807 -0.577 RESID 100 (V): -2.447 -0.259 -1.949 0.303 -4.748 0.655 RESID 101 (S): 2.707 -1.898 ----- 0.986 ----- 0.209 RESID 102 (P): ----- ----- -0.020 1.187 0.179 ----- RESID 103 (G): -3.109 ----- 1.468 0.923 ----- 0.146 RESID 104 (D): -1.228 0.047 -0.092 0.136 -0.446 -0.672 RESID 105 (A): -0.110 -0.381 -0.949 0.317 0.903 0.116 RESID 106 (I): -2.764 -0.206 -0.383 -0.772 -1.031 -0.059 RESID 107 (S): -1.865 0.117 -0.131 1.902 0.766 0.298 RESID 108 (M): -2.272 -0.402 -2.872 2.997 ----- 0.672 RESID 109 (L): -2.163 -0.099 -0.807 0.658 ----- -0.860 RESID 110 (Y): -3.115 -0.093 0.249 0.120 1.337 -0.768 RESID 111 (V): -0.846 -0.085 -0.004 -0.529 0.678 -0.157 RESID 112 (L): -0.940 0.222 -0.207 0.680 -0.614 -0.004 RESID 113 (S): -1.698 0.181 0.325 -0.341 0.260 -0.594 RESID 114 (I): 1.465 0.277 0.789 -0.859 0.623 -0.940 RESID 115 (T): 3.034 0.008 0.969 0.003 0.195 0.515 RESID 116 (H): -0.835 -0.525 0.648 2.464 1.328 0.728 RESID 117 (R): 2.188 0.055 1.197 0.006 0.242 -0.682 RESID 118 (E): -1.387 0.196 1.160 -0.141 2.189 -0.159 RESID 119 (L): -0.949 -0.083 -0.583 0.282 1.729 0.998 RESID 120 (S): 1.476 -0.169 -0.636 0.839 -0.028 0.024 RESID 121 (S): 0.498 -0.012 0.989 1.167 -0.190 -0.307 RESID 122 (L): 0.419 0.127 -0.642 -0.226 ----- -0.835 RESID 123 (K): 1.098 -0.088 -0.314 0.633 0.272 0.124 RESID 124 (N): -1.513 -0.004 0.050 0.373 0.097 -0.479 RESID 125 (K): 3.359 -0.283 -0.662 -0.808 -2.108 -0.137 RESID 126 (I): 1.627 0.907 0.352 2.800 0.727 0.269 RESID 127 (D): -2.230 0.168 0.682 0.162 -0.052 -1.023 RESID 128 (E): -0.085 -0.125 2.029 0.836 0.046 0.013 RESID 129 (W): 5.737 -0.086 1.477 1.874 0.930 1.595 RESID 130 (K): -2.881 -0.079 -0.217 0.588 1.260 0.581 RESID 131 (K): -1.169 0.021 0.511 0.253 0.417 0.025 RESID 132 (V): -1.180 -0.095 1.080 1.846 -0.350 0.138 RESID 133 (K): 0.198 -0.048 0.353 1.000 0.956 0.196 RESID 134 (A): 0.232 -0.170 0.762 -0.013 0.733 -0.241 RESID 135 (S): -4.619 -0.030 0.127 1.208 0.572 0.048 RESID 136 (E): -0.044 ----- 0.357 -0.019 0.664 0.016 RESID 137 (D): 0.237 -0.028 -0.482 0.452 -0.294 0.480 RESID 138 (G): 0.303 ----- 0.491 0.635 ----- 0.012 RESID 139 (T): 3.783 -0.197 0.388 2.577 -0.224 0.367 RESID 140 (K): 2.594 0.086 1.461 0.909 -0.452 0.380 RESID 141 (V): -2.847 -0.434 -0.723 0.652 ----- -0.191 RESID 142 (I): -3.327 -0.395 0.242 0.352 ----- -0.157 RESID 143 (Q): 0.010 -0.018 1.046 1.624 -0.296 0.981 RESID 144 (N): -5.933 -0.240 -0.915 0.686 -0.294 -1.150 RESID 145 (I): -13.403 0.258 0.932 1.212 -3.248 -0.416 RESID 146 (K): 1.557 -0.410 0.425 2.356 -0.912 0.327 RESID 147 (D): -0.225 -0.291 0.279 0.488 1.496 -0.121 RESID 148 (D): 6.220 0.206 0.472 -0.099 0.020 0.240 RESID 149 (R): 0.360 0.216 0.487 0.239 ----- 1.488 RESID 150 (T): -8.847 0.289 0.386 -4.295 1.788 0.510 RESID 151 (N): 1.379 0.055 -0.219 1.069 0.469 0.022 RESID 152 (T): -4.718 -0.050 1.164 -1.740 -0.296 0.146 RESID 153 (W): 0.656 -0.135 ----- 1.993 ----- 0.389 RESID 154 (F): 0.295 0.426 0.894 2.592 ----- -0.923 RESID 155 (V): 6.637 0.348 1.803 0.861 ----- 0.047 RESID 156 (A): -0.965 0.041 -0.905 -0.555 -0.271 0.226 RESID 157 (H): -0.162 0.231 -2.213 0.532 -2.187 -0.491 RESID 158 (G): -1.914 ----- 0.107 1.187 ----- -0.088 RESID 159 (F): -4.769 0.104 -0.350 -0.637 1.526 -0.277 RESID 160 (K): -4.704 0.216 0.802 -0.774 -0.497 0.565 RESID 161 (V): -1.877 -0.318 0.295 1.614 0.061 -0.259 RESID 162 (A): -2.575 -0.031 0.228 0.045 0.788 0.153 RESID 163 (E): -0.962 0.016 0.971 -0.147 -0.024 -0.385 RESID 164 (L): 4.766 -0.479 1.567 1.060 -0.948 -0.018 RESID 165 (N): -0.692 -0.175 1.861 -0.745 -0.451 -0.565 RESID 166 (D): -0.776 -0.129 0.323 -1.611 -2.032 -0.396 RESID 167 (V): -2.491 -0.291 1.397 1.880 -2.347 -0.559 RESID 168 (T): -1.001 0.254 0.118 -0.694 1.766 -0.149 RESID 169 (L): -6.962 -0.250 1.098 1.089 -1.147 -0.695 RESID 170 (E): -3.162 0.121 0.311 -0.135 0.395 0.687 RESID 171 (K): 0.740 0.050 0.231 -0.385 ----- -0.466 RESID 172 (L): -1.972 -0.179 -0.659 0.608 0.662 0.215 RESID 173 (A): -1.505 -0.216 0.616 0.274 0.112 0.061 RESID 174 (T): 0.019 -0.043 -0.394 1.121 0.896 -0.516 RESID 175 (V): -2.591 0.245 0.208 -0.601 -0.029 -0.369 RESID 176 (V): -0.374 -0.154 1.410 2.316 -1.045 0.186 RESID 177 (N): -0.696 0.032 0.812 0.392 0.298 0.145 RESID 178 (E): -1.519 -0.131 -0.685 0.399 -0.041 0.133 RESID 179 (L): 1.256 0.091 -0.996 1.484 1.032 -0.213 RESID 180 (V): 0.845 -0.204 -0.275 1.126 0.378 0.038 RESID 181 (S): -3.313 0.011 -1.139 0.691 0.983 -0.057 RESID 182 (H): 4.732 -0.624 2.286 3.682 1.550 -0.199 RESID 183 (K): 4.633 0.092 0.740 -0.687 -0.109 -0.206 RESID 184 (D): 5.204 0.325 0.234 1.443 0.575 2.499 RESID 185 (M): 3.188 0.068 0.343 1.173 2.635 0.217 RESID 186 (I): -1.297 -0.030 -0.212 0.673 ----- -0.062 RESID 187 (Y): -2.747 0.016 0.847 -0.005 7.492 -0.139 RESID 188 (I): -0.699 0.006 -0.790 1.277 0.188 -0.274 RESID 189 (N): 0.177 0.145 1.900 0.307 -0.081 -0.007 RESID 190 (D): -0.911 0.055 0.693 0.026 0.204 0.106 RESID 191 (A): -0.369 0.139 0.647 -0.102 0.242 0.250 RESID 192 (M): -2.471 0.369 0.251 -1.530 ----- -0.012 RESID 193 (K): 0.972 0.189 -0.505 0.630 0.751 -0.596 RESID 194 (Q): -2.110 0.240 -0.779 -0.945 0.699 -0.220 RESID 195 (N): -1.360 0.600 -1.301 -1.060 ----- 0.106 RESID 196 (V): 5.095 -0.076 ----- -0.118 ----- -0.246 RESID 197 (D): -0.346 0.159 -0.856 -1.817 -0.016 0.172 RESID 198 (K): -1.248 0.199 -2.171 -1.964 0.719 -0.155 RESID 199 (W): 1.204 0.183 -1.589 -0.818 1.409 -0.364 RESID 200 (T): -3.828 0.448 -1.009 -4.436 2.144 -0.124 RESID 201 (K): 1.538 -0.088 -0.699 -1.237 0.769 0.194 RESID 202 (E): 0.115 0.043 0.029 -0.534 0.322 -0.109 RESID 203 (E): 0.993 0.062 -0.756 -0.531 0.518 -0.207 RESID 204 (S): -0.780 -0.126 -0.297 -0.591 1.505 0.151 RESID 205 (E): 0.340 -0.073 -0.531 -0.435 0.198 -0.384 RESID 206 (R): 0.278 -0.081 -0.271 -0.040 0.517 -0.576 RESID 207 (L): -1.086 -0.014 1.154 -0.405 0.082 -0.288 RESID 208 (A): 0.727 0.033 -0.142 -0.226 0.490 -0.290 RESID 209 (M): -1.826 0.184 -0.070 -1.387 -0.171 -0.398 RESID 210 (M): 1.211 -0.012 -0.919 0.409 1.782 -0.229 RESID 211 (A): 1.136 0.092 -1.218 -1.284 1.034 -0.187 RESID 212 (E): -0.162 0.067 -1.319 -0.634 0.398 -0.034 RESID 213 (Q): 1.282 0.083 0.234 0.525 -0.392 0.041 RESID 214 (G): 1.929 ----- 0.513 1.065 ----- 0.152 RESID 215 (I): -1.992 -0.220 1.748 2.729 -0.531 -0.264 RESID 216 (S): -4.274 -0.059 0.700 0.982 1.360 -0.532 RESID 217 (G): -3.538 ----- 1.367 0.334 ----- 0.386 RESID 218 (A): -0.491 -0.154 0.839 1.324 0.485 -0.034 RESID 219 (K): -6.944 0.006 -0.088 0.672 -1.556 -0.214 RESID 220 (G): -2.566 ----- 0.346 0.905 ----- -0.101 RESID 221 (K): -1.077 0.141 -0.071 0.768 2.665 0.288 RESID 222 (K): -1.659 0.324 -0.736 -1.715 0.599 0.158 DATA CS_STAT_INFO N RMS: 2.891 ppm Count: 218 Average Difference: 0.652 +/- 2.823 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 227 Average Difference: 0.048 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 0.961 ppm Count: 207 Average Difference: -0.174 +/- 0.948 ppm DATA CS_STAT_INFO CA RMS: 1.194 ppm Count: 213 Average Difference: -0.391 +/- 1.131 ppm DATA CS_STAT_INFO CB RMS: 1.412 ppm Count: 175 Average Difference: -0.280 +/- 1.388 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 218 Average Difference: 0.037 +/- 0.483 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.245 4.245 4.646 -0.401 RESID 2 (S): CA 58.820 58.820 57.819 1.001 RESID 2 (S): CB 64.100 64.100 64.226 -0.126 RESID 3 (G): N 110.620 110.620 108.436 2.184 RESID 3 (G): C 174.320 174.320 174.127 0.193 RESID 3 (G): CA 45.560 45.560 44.003 1.557 RESID 3 (G): H 8.380 8.380 8.349 0.031 RESID 4 (I): N 119.570 119.570 118.426 1.144 RESID 4 (I): HA 4.129 4.129 4.287 -0.158 RESID 4 (I): C 176.560 176.560 175.690 0.870 RESID 4 (I): CA 61.650 61.650 60.873 0.777 RESID 4 (I): CB 38.820 38.820 37.455 1.365 RESID 4 (I): H 7.943 7.943 8.167 -0.224 RESID 5 (E): N 124.160 124.160 128.209 -4.049 RESID 5 (E): HA 4.244 4.244 4.515 -0.271 RESID 5 (E): C 177.130 177.130 176.732 0.398 RESID 5 (E): CA 57.330 57.330 55.646 1.684 RESID 5 (E): CB 33.380 33.380 29.922 3.458 RESID 5 (E): H 8.528 8.528 8.380 0.148 RESID 6 (G): N 109.710 109.710 111.470 -1.760 RESID 6 (G): C 173.890 173.890 174.481 -0.591 RESID 6 (G): CA 45.600 45.600 44.341 1.259 RESID 6 (G): H 8.327 8.327 8.570 -0.243 RESID 7 (C): N 120.930 120.930 121.834 -0.904 RESID 7 (C): H 8.611 8.611 8.234 0.377 RESID 8 (T): N 115.240 115.240 119.686 -4.446 RESID 8 (T): HA 4.344 4.344 4.350 -0.006 RESID 8 (T): H 8.341 8.341 8.461 -0.120 RESID 9 (E): N 122.780 122.780 126.211 -3.431 RESID 9 (E): H 8.446 8.446 8.518 -0.072 RESID 10 (D): N 120.950 120.950 120.430 0.520 RESID 10 (D): HA 4.544 4.544 4.657 -0.113 RESID 10 (D): H 8.168 8.168 8.365 -0.197 RESID 11 (E): N 121.130 121.130 122.125 -0.995 RESID 11 (E): HA 4.209 4.209 4.294 -0.085 RESID 11 (E): H 8.225 8.225 8.623 -0.398 RESID 12 (K): N 121.960 121.960 118.593 3.367 RESID 12 (K): HA 4.282 4.282 3.936 0.346 RESID 12 (K): C 176.830 176.830 175.233 1.597 RESID 12 (K): H 8.236 8.236 8.379 -0.143 RESID 13 (R): N 122.180 122.180 119.838 2.342 RESID 13 (R): HA 4.323 4.323 4.413 -0.090 RESID 13 (R): C 176.190 176.190 175.580 0.610 RESID 13 (R): CA 56.560 56.560 55.982 0.578 RESID 13 (R): CB 31.320 31.320 30.213 1.107 RESID 13 (R): H 8.206 8.206 8.106 0.100 RESID 14 (D): N 121.150 121.150 125.038 -3.888 RESID 14 (D): HA 4.620 4.620 4.719 -0.099 RESID 14 (D): C 176.260 176.260 175.859 0.401 RESID 14 (D): CA 54.670 54.670 54.616 0.054 RESID 14 (D): CB 41.380 41.380 41.383 -0.003 RESID 14 (D): H 8.316 8.316 8.900 -0.584 RESID 15 (S): N 115.650 115.650 115.631 0.019 RESID 15 (S): HA 4.432 4.432 4.234 0.198 RESID 15 (S): C 174.600 174.600 173.611 0.989 RESID 15 (S): CA 58.780 58.780 58.279 0.501 RESID 15 (S): CB 64.020 64.020 63.451 0.569 RESID 15 (S): H 8.138 8.138 8.333 -0.195 RESID 16 (V): N 121.790 121.790 123.382 -1.592 RESID 16 (V): HA 4.093 4.093 4.226 -0.133 RESID 16 (V): C 176.210 176.210 175.338 0.872 RESID 16 (V): CA 62.720 62.720 61.845 0.875 RESID 16 (V): H 8.058 8.058 7.967 0.091 RESID 17 (V): N 123.660 123.660 128.242 -4.582 RESID 17 (V): HA 4.065 4.065 4.349 -0.284 RESID 17 (V): C 176.130 176.130 175.143 0.987 RESID 17 (V): CA 62.590 62.590 61.569 1.021 RESID 17 (V): CB 32.900 32.900 32.834 0.066 RESID 17 (V): H 8.090 8.090 8.337 -0.247 RESID 18 (E): N 125.070 125.070 127.896 -2.826 RESID 18 (E): HA 4.245 4.245 4.423 -0.178 RESID 18 (E): C 176.960 176.960 176.370 0.590 RESID 18 (E): CA 56.940 56.940 56.204 0.736 RESID 18 (E): CB 30.450 30.450 30.470 -0.020 RESID 18 (E): H 8.397 8.397 8.547 -0.150 RESID 19 (G): N 110.370 110.370 112.658 -2.288 RESID 19 (G): C 174.020 174.020 173.375 0.645 RESID 19 (G): CA 45.520 45.520 44.759 0.761 RESID 19 (G): H 8.353 8.353 8.612 -0.259 RESID 20 (A): N 123.490 123.490 123.157 0.333 RESID 20 (A): HA 4.294 4.294 4.732 -0.438 RESID 20 (A): C 177.730 177.730 176.577 1.153 RESID 20 (A): CA 52.880 52.880 52.256 0.624 RESID 20 (A): CB 19.710 19.710 19.667 0.043 RESID 20 (A): H 8.046 8.046 7.719 0.327 RESID 21 (T): N 112.200 112.200 116.878 -4.678 RESID 21 (T): HA 4.266 4.266 4.409 -0.143 RESID 21 (T): C 174.470 174.470 173.872 0.598 RESID 21 (T): CA 61.900 61.900 61.894 0.006 RESID 21 (T): CB 69.940 69.940 70.357 -0.417 RESID 21 (T): H 7.939 7.939 8.005 -0.066 RESID 22 (S): N 117.710 117.710 120.544 -2.834 RESID 22 (S): HA 4.461 4.461 4.657 -0.196 RESID 22 (S): C 174.740 174.740 173.672 1.068 RESID 22 (S): CA 58.310 58.310 57.749 0.561 RESID 22 (S): CB 64.330 64.330 63.319 1.011 RESID 22 (S): H 8.122 8.122 8.599 -0.477 RESID 23 (V): N 120.800 120.800 124.923 -4.123 RESID 23 (V): HA 4.072 4.072 4.054 0.018 RESID 23 (V): C 175.890 175.890 175.490 0.400 RESID 23 (V): CA 62.890 62.890 62.483 0.406 RESID 23 (V): CB 32.820 32.820 32.330 0.490 RESID 23 (V): H 8.099 8.099 8.280 -0.181 RESID 24 (E): N 123.090 123.090 122.648 0.442 RESID 24 (E): HA 4.201 4.201 4.017 0.184 RESID 24 (E): C 175.940 175.940 175.460 0.480 RESID 24 (E): CA 56.560 56.560 56.364 0.197 RESID 24 (E): CB 30.530 30.530 29.629 0.901 RESID 24 (E): H 8.294 8.294 8.277 0.017 RESID 25 (A): N 124.300 124.300 122.732 1.568 RESID 25 (A): HA 4.303 4.303 4.537 -0.234 RESID 25 (A): C 177.580 177.580 177.179 0.401 RESID 25 (A): CA 52.320 52.320 51.643 0.677 RESID 25 (A): CB 19.870 19.870 19.892 -0.022 RESID 25 (A): H 7.887 7.887 8.185 -0.298 RESID 26 (S): N 118.630 118.630 114.376 4.254 RESID 26 (S): HA 4.403 4.403 4.285 0.118 RESID 26 (S): C 174.930 174.930 175.052 -0.122 RESID 26 (S): CA 57.540 57.540 57.465 0.075 RESID 26 (S): CB 65.360 65.360 64.293 1.067 RESID 26 (S): H 8.614 8.614 7.991 0.623 RESID 27 (L): N 123.760 123.760 119.241 4.519 RESID 27 (L): HA 4.193 4.193 4.268 -0.075 RESID 27 (L): C 177.730 177.730 178.764 -1.034 RESID 27 (L): CA 58.480 58.480 56.385 2.095 RESID 27 (L): CB 39.990 39.990 40.343 -0.353 RESID 27 (L): H 9.040 9.040 8.695 0.345 RESID 28 (K): N 117.640 117.640 120.511 -2.871 RESID 28 (K): HA 3.290 3.290 3.609 -0.319 RESID 28 (K): C 178.000 178.000 178.878 -0.878 RESID 28 (K): CA 60.920 60.920 59.083 1.837 RESID 28 (K): CB 32.300 32.300 31.600 0.700 RESID 28 (K): H 7.465 7.465 7.212 0.253 RESID 29 (E): N 118.120 118.120 119.026 -0.906 RESID 29 (E): HA 4.013 4.013 4.136 -0.123 RESID 29 (E): C 180.120 180.120 179.073 1.047 RESID 29 (E): CA 59.510 59.510 58.616 0.894 RESID 29 (E): H 7.496 7.496 8.092 -0.596 RESID 30 (Q): N 120.700 120.700 120.152 0.548 RESID 30 (Q): HA 4.016 4.016 4.158 -0.142 RESID 30 (Q): C 178.150 178.150 178.555 -0.405 RESID 30 (Q): CA 60.060 60.060 58.805 1.255 RESID 30 (Q): CB 29.270 29.270 28.304 0.966 RESID 30 (Q): H 8.619 8.619 7.724 0.895 RESID 31 (I): N 118.240 118.240 115.711 2.529 RESID 31 (I): HA 3.789 3.789 3.848 -0.059 RESID 31 (I): C 177.900 177.900 177.771 0.129 RESID 31 (I): CA 65.240 65.240 64.347 0.893 RESID 31 (I): CB 30.610 30.610 37.666 -7.056 RESID 31 (I): H 8.556 8.556 7.678 0.878 RESID 32 (D): N 119.490 119.490 121.672 -2.182 RESID 32 (D): HA 4.289 4.289 4.403 -0.114 RESID 32 (D): C 178.490 178.490 177.624 0.866 RESID 32 (D): CA 58.140 58.140 58.544 -0.404 RESID 32 (D): CB 41.270 41.270 41.074 0.196 RESID 32 (D): H 8.392 8.392 8.106 0.286 RESID 33 (W): N 121.060 121.060 121.692 -0.632 RESID 33 (W): HA 4.116 4.116 4.372 -0.256 RESID 33 (W): C 179.730 179.730 178.100 1.630 RESID 33 (W): CA 63.100 63.100 61.306 1.794 RESID 33 (W): H 8.323 8.323 8.268 0.055 RESID 34 (L): N 120.790 120.790 121.163 -0.373 RESID 34 (L): HA 3.808 3.808 3.871 -0.063 RESID 34 (L): C 179.240 179.240 178.634 0.606 RESID 34 (L): CA 58.910 58.910 58.245 0.665 RESID 34 (L): H 9.039 9.039 7.934 1.105 RESID 35 (A): N 119.500 119.500 120.304 -0.804 RESID 35 (A): HA 4.336 4.336 4.290 0.046 RESID 35 (A): C 180.670 180.670 179.748 0.922 RESID 35 (A): CA 55.740 55.740 54.792 0.948 RESID 35 (A): CB 18.760 18.760 18.429 0.331 RESID 35 (A): H 8.745 8.745 7.852 0.893 RESID 36 (E): N 117.270 117.270 118.574 -1.304 RESID 36 (E): HA 4.302 4.302 4.101 0.201 RESID 36 (E): C 177.540 177.540 178.207 -0.667 RESID 36 (E): CA 58.870 58.870 58.313 0.557 RESID 36 (E): CB 29.660 29.660 29.407 0.253 RESID 36 (E): H 7.833 7.833 8.157 -0.324 RESID 37 (R): N 117.340 117.340 118.005 -0.665 RESID 37 (R): HA 4.355 4.355 3.858 0.497 RESID 37 (R): C 177.190 177.190 178.810 -1.620 RESID 37 (R): CA 57.370 57.370 57.765 -0.395 RESID 37 (R): CB 29.980 29.980 29.783 0.197 RESID 37 (R): H 7.439 7.439 7.666 -0.227 RESID 38 (Y): N 115.590 115.590 120.365 -4.775 RESID 38 (Y): HA 4.557 4.557 4.340 0.217 RESID 38 (Y): C 174.530 174.530 176.545 -2.015 RESID 38 (Y): CA 58.870 58.870 60.054 -1.185 RESID 38 (Y): CB 39.850 39.850 38.650 1.200 RESID 38 (Y): H 7.387 7.387 8.007 -0.620 RESID 39 (S): N 111.080 111.080 115.182 -4.102 RESID 39 (S): HA 4.688 4.688 4.709 -0.021 RESID 39 (S): C 173.630 173.630 173.344 0.286 RESID 39 (S): CA 56.980 56.980 57.270 -0.290 RESID 39 (S): CB 64.180 64.180 62.576 1.604 RESID 39 (S): H 7.866 7.866 7.564 0.302 RESID 40 (A): N 124.560 124.560 125.049 -0.489 RESID 40 (A): HA 4.068 4.068 4.350 -0.282 RESID 40 (A): C 175.320 175.320 175.145 0.175 RESID 40 (A): CA 52.830 52.830 50.993 1.837 RESID 40 (A): CB 19.710 19.710 20.787 -1.077 RESID 40 (A): H 6.600 6.600 7.160 -0.560 RESID 41 (D): N 117.360 117.360 123.192 -5.832 RESID 41 (D): HA 4.343 4.343 4.710 -0.367 RESID 41 (D): C 177.450 177.450 176.796 0.654 RESID 41 (D): CA 52.700 52.700 53.118 -0.418 RESID 41 (D): CB 40.330 40.330 42.849 -2.519 RESID 41 (D): H 7.983 7.983 8.535 -0.552 RESID 42 (L): N 126.760 126.760 125.109 1.651 RESID 42 (L): HA 4.357 4.357 4.812 -0.455 RESID 42 (L): C 178.110 178.110 177.014 1.096 RESID 42 (L): CA 54.290 54.290 53.420 0.870 RESID 42 (L): CB 41.120 41.120 39.840 1.280 RESID 42 (L): H 8.930 8.930 8.616 0.314 RESID 43 (T): N 116.560 116.560 116.220 0.340 RESID 43 (T): HA 3.787 3.787 4.168 -0.381 RESID 43 (T): C 175.430 175.430 175.417 0.013 RESID 43 (T): CA 66.570 66.570 64.825 1.745 RESID 43 (T): CB 69.230 69.230 68.978 0.252 RESID 43 (T): H 8.338 8.338 7.873 0.465 RESID 44 (N): N 117.490 117.490 118.123 -0.633 RESID 44 (N): HA 4.736 4.736 4.779 -0.043 RESID 44 (N): C 174.620 174.620 174.814 -0.194 RESID 44 (N): CA 53.480 53.480 53.316 0.164 RESID 44 (N): CB 38.590 38.590 39.866 -1.276 RESID 44 (N): H 8.511 8.511 8.455 0.056 RESID 45 (K): N 119.040 119.040 121.762 -2.722 RESID 45 (K): HA 4.433 4.433 4.367 0.066 RESID 45 (K): C 175.320 175.320 175.422 -0.102 RESID 45 (K): CA 54.720 54.720 55.962 -1.242 RESID 45 (K): CB 33.850 33.850 32.359 1.491 RESID 45 (K): H 7.494 7.494 7.525 -0.031 RESID 46 (D): N 122.020 122.020 125.033 -3.013 RESID 46 (D): HA 4.688 4.688 4.502 0.186 RESID 46 (D): C 177.200 177.200 176.793 0.407 RESID 46 (D): CA 53.050 53.050 54.621 -1.571 RESID 46 (D): CB 40.250 40.250 42.531 -2.281 RESID 46 (D): H 8.480 8.480 8.281 0.199 RESID 47 (T): N 116.770 116.770 114.996 1.774 RESID 47 (T): HA 2.443 2.443 3.604 -1.161 RESID 47 (T): CA 61.430 61.430 59.839 1.591 RESID 47 (T): CB 68.990 68.990 68.105 0.885 RESID 47 (T): H 8.032 8.032 8.038 -0.006 RESID 48 (S): N 119.890 119.890 119.895 -0.005 RESID 48 (S): HA 4.071 4.071 4.131 -0.060 RESID 48 (S): CA 57.450 57.450 60.169 -2.719 RESID 48 (S): H 8.280 8.280 7.930 0.350 RESID 49 (K): N 119.290 119.290 120.720 -1.430 RESID 49 (K): HA 4.587 4.587 3.982 0.605 RESID 49 (K): C 177.220 177.220 175.746 1.474 RESID 49 (K): CA 55.400 55.400 56.946 -1.546 RESID 49 (K): CB 31.800 31.800 30.312 1.488 RESID 49 (K): H 7.906 7.906 8.205 -0.299 RESID 50 (W): N 121.730 121.730 120.465 1.265 RESID 50 (W): HA 4.693 4.693 4.543 0.150 RESID 50 (W): C 175.250 175.250 177.423 -2.173 RESID 50 (W): CA 56.600 56.600 55.399 1.201 RESID 50 (W): CB 28.320 28.320 29.032 -0.712 RESID 50 (W): H 7.753 7.753 7.692 0.061 RESID 51 (N): N 126.500 126.500 125.928 0.572 RESID 51 (N): HA 5.095 5.095 4.965 0.130 RESID 51 (N): C 175.900 175.900 175.387 0.513 RESID 51 (N): CA 52.410 52.410 52.531 -0.121 RESID 51 (N): CB 36.380 36.380 37.386 -1.006 RESID 51 (N): H 8.963 8.963 9.042 -0.079 RESID 52 (T): N 118.050 118.050 117.591 0.459 RESID 52 (T): HA 4.214 4.214 4.255 -0.041 RESID 52 (T): C 174.910 174.910 175.498 -0.588 RESID 52 (T): CA 69.130 69.130 66.770 2.360 RESID 52 (T): CB 68.360 68.360 69.366 -1.006 RESID 52 (T): H 7.685 7.685 8.242 -0.557 RESID 53 (D): N 122.020 122.020 121.288 0.732 RESID 53 (D): HA 4.248 4.248 4.406 -0.158 RESID 53 (D): C 178.620 178.620 177.880 0.740 RESID 53 (D): CA 58.480 58.480 57.346 1.134 RESID 53 (D): CB 40.090 40.090 40.466 -0.376 RESID 53 (D): H 8.916 8.916 8.290 0.626 RESID 54 (E): N 118.130 118.130 120.872 -2.742 RESID 54 (E): HA 3.909 3.909 4.086 -0.177 RESID 54 (E): C 179.260 179.260 178.387 0.873 RESID 54 (E): CA 59.590 59.590 59.330 0.260 RESID 54 (E): CB 30.060 30.060 29.573 0.487 RESID 54 (E): H 7.753 7.753 8.584 -0.831 RESID 55 (K): N 119.200 119.200 119.128 0.072 RESID 55 (K): HA 4.256 4.256 4.077 0.179 RESID 55 (K): C 179.390 179.390 179.101 0.289 RESID 55 (K): CA 57.920 57.920 59.523 -1.603 RESID 55 (K): CB 31.400 31.400 32.837 -1.438 RESID 55 (K): H 8.090 8.090 7.496 0.594 RESID 56 (V): N 116.800 116.800 116.184 0.616 RESID 56 (V): HA 3.735 3.735 3.940 -0.205 RESID 56 (V): C 177.770 177.770 177.561 0.209 RESID 56 (V): CA 65.240 65.240 66.126 -0.886 RESID 56 (V): CB 31.160 31.160 31.526 -0.366 RESID 56 (V): H 8.377 8.377 8.443 -0.066 RESID 57 (K): N 125.540 125.540 121.311 4.229 RESID 57 (K): HA 4.054 4.054 4.442 -0.388 RESID 57 (K): C 178.370 178.370 178.148 0.222 RESID 57 (K): CA 59.890 59.890 58.789 1.101 RESID 57 (K): CB 32.660 32.660 32.165 0.495 RESID 57 (K): H 8.070 8.070 8.281 -0.211 RESID 58 (E): N 116.720 116.720 118.303 -1.583 RESID 58 (E): HA 4.052 4.052 4.299 -0.247 RESID 58 (E): C 177.170 177.170 178.416 -1.246 RESID 58 (E): CA 59.380 59.380 58.470 0.910 RESID 58 (E): CB 30.060 30.060 30.053 0.007 RESID 58 (E): H 7.511 7.511 7.700 -0.189 RESID 59 (L): N 115.750 115.750 118.832 -3.082 RESID 59 (L): HA 4.556 4.556 4.389 0.167 RESID 59 (L): C 177.370 177.370 178.168 -0.798 RESID 59 (L): CA 56.430 56.430 56.581 -0.151 RESID 59 (L): CB 44.990 44.990 42.682 2.308 RESID 59 (L): H 7.372 7.372 8.261 -0.889 RESID 60 (L): N 114.170 114.170 115.890 -1.720 RESID 60 (L): HA 4.542 4.542 4.376 0.166 RESID 60 (L): C 177.110 177.110 175.976 1.134 RESID 60 (L): CA 54.120 54.120 54.364 -0.244 RESID 60 (L): CB 45.220 45.220 43.607 1.613 RESID 60 (L): H 7.969 7.969 8.190 -0.221 RESID 61 (N): N 121.520 121.520 115.860 5.660 RESID 61 (N): HA 4.396 4.396 4.552 -0.156 RESID 61 (N): C 176.230 176.230 175.633 0.597 RESID 61 (N): CA 55.060 55.060 54.160 0.900 RESID 61 (N): CB 38.110 38.110 37.276 0.834 RESID 61 (N): H 8.829 8.829 7.536 1.293 RESID 62 (E): N 123.980 123.980 119.212 4.768 RESID 62 (E): HA 4.252 4.252 4.008 0.244 RESID 62 (E): C 177.770 177.770 178.096 -0.326 RESID 62 (E): CA 59.510 59.510 59.297 0.213 RESID 62 (E): CB 28.400 28.400 29.282 -0.882 RESID 62 (E): H 9.516 9.516 9.003 0.513 RESID 63 (K): N 118.120 118.120 118.549 -0.429 RESID 63 (K): HA 4.421 4.421 4.253 0.168 RESID 63 (K): C 176.470 176.470 177.224 -0.754 RESID 63 (K): CA 57.240 57.240 57.239 0.002 RESID 63 (K): CB 31.950 31.950 31.939 0.012 RESID 63 (K): H 7.821 7.821 8.393 -0.572 RESID 64 (A): N 119.880 119.880 120.284 -0.404 RESID 64 (A): HA 3.947 3.947 4.522 -0.575 RESID 64 (A): C 176.280 176.280 176.875 -0.595 RESID 64 (A): CA 53.130 53.130 51.256 1.874 RESID 64 (A): CB 20.980 20.980 19.451 1.529 RESID 64 (A): H 7.764 7.764 7.576 0.188 RESID 65 (V): N 116.870 116.870 119.471 -2.601 RESID 65 (V): HA 3.733 3.733 3.809 -0.076 RESID 65 (V): C 178.430 178.430 176.927 1.503 RESID 65 (V): CA 64.980 64.980 63.889 1.091 RESID 65 (V): CB 31.640 31.640 31.684 -0.044 RESID 65 (V): H 6.925 6.925 7.230 -0.305 RESID 66 (G): N 119.750 119.750 117.435 2.315 RESID 66 (G): CA 46.420 46.420 46.007 0.413 RESID 66 (G): H 9.513 9.513 8.378 1.135 RESID 67 (I): N 121.870 121.870 120.302 1.568 RESID 67 (I): HA 3.993 3.993 3.767 0.226 RESID 67 (I): C 176.960 176.960 176.518 0.442 RESID 67 (I): CA 61.990 61.990 63.523 -1.533 RESID 67 (I): H 8.067 8.067 7.745 0.322 RESID 68 (E): N 125.190 125.190 118.571 6.619 RESID 68 (E): HA 3.700 3.700 4.095 -0.395 RESID 68 (E): C 178.240 178.240 178.291 -0.051 RESID 68 (E): CA 61.730 61.730 59.815 1.915 RESID 68 (E): CB 30.060 30.060 27.942 2.118 RESID 68 (E): H 9.761 9.761 8.777 0.984 RESID 69 (S): N 111.880 111.880 117.159 -5.279 RESID 69 (S): HA 4.170 4.170 4.325 -0.155 RESID 69 (S): C 177.070 177.070 176.835 0.235 RESID 69 (S): CA 62.260 62.260 61.985 0.275 RESID 69 (S): CB 63.030 63.030 62.569 0.461 RESID 69 (S): H 8.038 8.038 8.404 -0.366 RESID 70 (R): N 121.310 121.310 122.776 -1.466 RESID 70 (R): HA 4.176 4.176 4.174 0.002 RESID 70 (R): C 178.090 178.090 178.578 -0.488 RESID 70 (R): CA 59.660 59.660 58.658 1.002 RESID 70 (R): H 7.245 7.245 8.245 -1.000 RESID 71 (L): N 117.950 117.950 120.386 -2.436 RESID 71 (L): HA 3.925 3.925 4.117 -0.192 RESID 71 (L): C 179.860 179.860 178.631 1.229 RESID 71 (L): CA 58.850 58.850 57.683 1.167 RESID 71 (L): CB 40.720 40.720 41.075 -0.355 RESID 71 (L): H 8.484 8.484 8.490 -0.006 RESID 72 (L): N 119.480 119.480 120.485 -1.005 RESID 72 (L): HA 3.997 3.997 3.950 0.047 RESID 72 (L): C 179.330 179.330 178.677 0.653 RESID 72 (L): CA 58.180 58.180 58.251 -0.070 RESID 72 (L): CB 41.840 41.840 40.874 0.966 RESID 72 (L): H 8.455 8.455 8.732 -0.277 RESID 73 (A): N 123.470 123.470 121.938 1.532 RESID 73 (A): HA 4.161 4.161 3.941 0.220 RESID 73 (A): C 180.980 180.980 179.671 1.309 RESID 73 (A): CA 55.750 55.750 55.023 0.727 RESID 73 (A): CB 18.480 18.480 18.124 0.356 RESID 73 (A): H 7.649 7.649 7.700 -0.051 RESID 74 (I): N 118.760 118.760 119.195 -0.435 RESID 74 (I): HA 3.294 3.294 3.558 -0.264 RESID 74 (I): C 179.130 179.130 177.941 1.189 RESID 74 (I): CA 63.890 63.890 65.451 -1.561 RESID 74 (I): H 7.796 7.796 8.254 -0.458 RESID 75 (A): N 127.070 127.070 121.581 5.489 RESID 75 (A): HA 3.838 3.838 4.183 -0.345 RESID 75 (A): C 178.840 178.840 178.847 -0.007 RESID 75 (A): CA 56.020 56.020 55.074 0.946 RESID 75 (A): CB 19.090 19.090 18.078 1.012 RESID 75 (A): H 8.895 8.895 8.524 0.371 RESID 76 (K): N 120.200 120.200 119.143 1.057 RESID 76 (K): HA 2.765 2.765 3.191 -0.426 RESID 76 (K): C 179.440 179.440 178.716 0.724 RESID 76 (K): CA 60.250 60.250 59.489 0.761 RESID 76 (K): CB 32.530 32.530 32.006 0.524 RESID 76 (K): H 8.150 8.150 7.823 0.327 RESID 77 (E): N 118.400 118.400 119.357 -0.957 RESID 77 (E): HA 4.310 4.310 4.008 0.302 RESID 77 (E): C 178.960 178.960 179.025 -0.065 RESID 77 (E): CA 58.220 58.220 59.338 -1.118 RESID 77 (E): H 7.547 7.547 7.901 -0.354 RESID 78 (F): N 118.020 118.020 118.594 -0.574 RESID 78 (F): HA 4.171 4.171 4.329 -0.158 RESID 78 (F): C 175.570 175.570 178.202 -2.632 RESID 78 (F): H 8.460 8.460 8.322 0.138 RESID 79 (H): N 122.700 122.700 121.157 1.543 RESID 79 (H): HA 4.131 4.131 4.292 -0.161 RESID 79 (H): CA 61.720 61.720 60.708 1.012 RESID 79 (H): H 8.349 8.349 8.649 -0.300 RESID 80 (K): N 120.920 120.920 120.124 0.796 RESID 80 (K): HA 4.146 4.146 4.122 0.024 RESID 80 (K): C 179.530 179.530 179.288 0.242 RESID 80 (K): CA 60.480 60.480 59.717 0.763 RESID 80 (K): CB 31.070 31.070 32.460 -1.390 RESID 80 (K): H 8.256 8.256 7.798 0.458 RESID 81 (L): N 120.720 120.720 118.527 2.193 RESID 81 (L): HA 3.949 3.949 4.032 -0.083 RESID 81 (L): C 177.830 177.830 178.967 -1.137 RESID 81 (L): CA 58.980 58.980 57.440 1.540 RESID 81 (L): CB 41.280 41.280 41.797 -0.517 RESID 81 (L): H 8.337 8.337 8.459 -0.122 RESID 82 (K): N 120.620 120.620 120.001 0.619 RESID 82 (K): C 177.190 177.190 178.409 -1.219 RESID 82 (K): CA 60.890 60.890 59.533 1.357 RESID 82 (K): CB 35.030 35.030 32.302 2.728 RESID 82 (K): H 8.349 8.349 8.235 0.114 RESID 83 (S): N 113.010 113.010 113.809 -0.799 RESID 83 (S): HA 3.959 3.959 4.264 -0.305 RESID 83 (S): C 175.150 175.150 176.086 -0.936 RESID 83 (S): CA 60.920 60.920 60.880 0.040 RESID 83 (S): CB 63.390 63.390 63.092 0.298 RESID 83 (S): H 8.335 8.335 7.775 0.560 RESID 84 (V): N 120.960 120.960 119.405 1.555 RESID 84 (V): HA 3.851 3.851 3.938 -0.087 RESID 84 (V): C 178.670 178.670 176.804 1.866 RESID 84 (V): CA 65.280 65.280 64.743 0.537 RESID 84 (V): H 7.762 7.762 7.153 0.609 RESID 85 (L): N 118.800 118.800 117.858 0.942 RESID 85 (L): HA 4.038 4.038 4.493 -0.455 RESID 85 (L): C 177.110 177.110 176.602 0.508 RESID 85 (L): CA 58.480 58.480 55.696 2.784 RESID 85 (L): CB 45.770 45.770 42.903 2.867 RESID 85 (L): H 8.195 8.195 7.332 0.863 RESID 86 (C): N 115.230 115.230 116.698 -1.468 RESID 86 (C): HA 5.066 5.066 5.097 -0.031 RESID 86 (C): C 174.420 174.420 174.227 0.193 RESID 86 (C): CA 58.950 58.950 57.325 1.625 RESID 86 (C): CB 30.140 30.140 30.238 -0.097 RESID 86 (C): H 8.461 8.461 8.448 0.013 RESID 87 (T): N 116.950 116.950 116.504 0.446 RESID 87 (T): HA 3.916 3.916 4.430 -0.514 RESID 87 (T): C 175.890 175.890 175.509 0.381 RESID 87 (T): CA 62.800 62.800 62.273 0.527 RESID 87 (T): CB 69.470 69.470 69.430 0.041 RESID 87 (T): H 8.118 8.118 8.667 -0.549 RESID 88 (G): N 111.400 111.400 115.069 -3.669 RESID 88 (G): C 174.280 174.280 174.098 0.182 RESID 88 (G): CA 46.500 46.500 45.139 1.361 RESID 88 (G): H 8.699 8.699 8.711 -0.012 RESID 89 (V): N 121.000 121.000 120.373 0.627 RESID 89 (V): HA 4.108 4.108 4.241 -0.133 RESID 89 (V): C 175.190 175.190 174.725 0.465 RESID 89 (V): CA 61.690 61.690 61.081 0.609 RESID 89 (V): CB 33.530 33.530 33.734 -0.204 RESID 89 (V): H 7.719 7.719 7.572 0.147 RESID 90 (N): N 127.350 127.350 121.168 6.182 RESID 90 (N): HA 4.699 4.699 4.900 -0.201 RESID 90 (N): C 175.920 175.920 174.897 1.023 RESID 90 (N): CA 53.480 53.480 52.104 1.376 RESID 90 (N): CB 39.140 39.140 40.736 -1.596 RESID 90 (N): H 8.694 8.694 8.487 0.207 RESID 91 (E): N 125.380 125.380 119.109 6.271 RESID 91 (E): HA 4.005 4.005 4.523 -0.518 RESID 91 (E): C 177.050 177.050 175.173 1.877 RESID 91 (E): CA 60.190 60.190 57.109 3.081 RESID 91 (E): H 8.954 8.954 8.564 0.390 RESID 92 (T): N 115.220 115.220 110.028 5.192 RESID 92 (T): HA 3.997 3.997 4.674 -0.677 RESID 92 (T): H 8.242 8.242 7.537 0.705 RESID 93 (P): HA 4.536 4.536 4.653 -0.117 RESID 93 (P): C 175.490 175.490 176.031 -0.541 RESID 93 (P): CA 62.030 62.030 61.991 0.039 RESID 93 (P): CB 32.660 32.660 32.847 -0.188 RESID 94 (A): N 121.640 121.640 121.288 0.352 RESID 94 (A): HA 3.806 3.806 4.418 -0.612 RESID 94 (A): C 177.410 177.410 177.650 -0.240 RESID 94 (A): CA 54.370 54.370 52.179 2.191 RESID 94 (A): CB 19.000 19.000 20.003 -1.003 RESID 94 (A): H 8.323 8.323 8.568 -0.245 RESID 95 (H): N 113.670 113.670 119.046 -5.376 RESID 95 (H): HA 4.699 4.699 4.740 -0.041 RESID 95 (H): C 171.290 171.290 173.319 -2.029 RESID 95 (H): CA 54.460 54.460 54.805 -0.345 RESID 95 (H): CB 31.320 31.320 29.357 1.963 RESID 95 (H): H 7.577 7.577 8.376 -0.799 RESID 96 (V): N 117.190 117.190 119.554 -2.364 RESID 96 (V): HA 4.123 4.123 4.832 -0.709 RESID 96 (V): C 176.040 176.040 175.534 0.506 RESID 96 (V): CA 60.450 60.450 59.386 1.064 RESID 96 (V): CB 34.480 34.480 33.273 1.207 RESID 96 (V): H 7.685 7.685 7.962 -0.277 RESID 97 (A): N 131.340 131.340 129.080 2.260 RESID 97 (A): HA 4.276 4.276 4.388 -0.112 RESID 97 (A): C 176.900 176.900 176.375 0.525 RESID 97 (A): CA 52.920 52.920 52.901 0.019 RESID 97 (A): CB 20.820 20.820 19.710 1.109 RESID 97 (A): H 8.716 8.716 8.091 0.625 RESID 98 (N): N 114.170 114.170 119.600 -5.430 RESID 98 (N): HA 4.807 4.807 4.784 0.023 RESID 98 (N): C 174.340 174.340 174.435 -0.095 RESID 98 (N): CA 52.190 52.190 54.064 -1.874 RESID 98 (N): CB 38.980 38.980 39.598 -0.618 RESID 98 (N): H 7.940 7.940 8.655 -0.715 RESID 99 (R): N 116.590 116.590 118.853 -2.263 RESID 99 (R): HA 4.906 4.906 4.688 0.218 RESID 99 (R): C 174.680 174.680 174.448 0.232 RESID 99 (R): CA 53.520 53.520 54.964 -1.444 RESID 99 (R): CB 29.430 29.430 32.245 -2.816 RESID 99 (R): H 7.399 7.399 8.161 -0.762 RESID 100 (V): N 120.070 120.070 122.592 -2.522 RESID 100 (V): HA 4.327 4.327 4.484 -0.157 RESID 100 (V): C 173.720 173.720 175.695 -1.975 RESID 100 (V): CA 61.390 61.390 61.392 -0.001 RESID 100 (V): CB 29.110 29.110 34.454 -5.344 RESID 100 (V): H 9.373 9.373 8.786 0.587 RESID 101 (S): N 125.790 125.790 122.092 3.698 RESID 101 (S): HA 2.919 2.919 5.015 -2.096 RESID 101 (S): CA 57.280 57.280 55.126 2.154 RESID 101 (S): H 8.973 8.973 8.789 0.184 RESID 102 (P): C 178.090 178.090 178.385 -0.295 RESID 102 (P): CA 66.350 66.350 65.588 0.762 RESID 102 (P): CB 31.800 31.800 31.436 0.364 RESID 103 (G): N 102.700 102.700 105.155 -2.455 RESID 103 (G): C 177.150 177.150 175.809 1.341 RESID 103 (G): CA 47.060 47.060 46.602 0.458 RESID 103 (G): H 8.323 8.323 8.366 -0.043 RESID 104 (D): N 122.030 122.030 122.690 -0.660 RESID 104 (D): HA 4.561 4.561 4.409 0.152 RESID 104 (D): C 178.220 178.220 178.350 -0.130 RESID 104 (D): CA 57.240 57.240 57.000 0.240 RESID 104 (D): CB 40.480 40.480 40.602 -0.122 RESID 104 (D): H 7.441 7.441 7.505 -0.064 RESID 105 (A): N 123.060 123.060 123.450 -0.390 RESID 105 (A): HA 3.822 3.822 4.103 -0.281 RESID 105 (A): C 178.600 178.600 179.577 -0.977 RESID 105 (A): CA 55.960 55.960 55.282 0.678 RESID 105 (A): CB 19.240 19.240 18.348 0.892 RESID 105 (A): H 8.679 8.679 8.364 0.315 RESID 106 (I): N 115.380 115.380 116.987 -1.607 RESID 106 (I): HA 3.677 3.677 3.615 0.062 RESID 106 (I): C 177.980 177.980 177.766 0.214 RESID 106 (I): CA 64.510 64.510 65.291 -0.781 RESID 106 (I): CB 36.770 36.770 37.361 -0.591 RESID 106 (I): H 7.525 7.525 8.206 -0.681 RESID 107 (S): N 114.190 114.190 115.540 -1.350 RESID 107 (S): HA 4.211 4.211 4.072 0.139 RESID 107 (S): C 176.550 176.550 176.642 -0.092 RESID 107 (S): CA 63.310 63.310 61.475 1.835 RESID 107 (S): CB 63.860 63.860 62.768 1.092 RESID 107 (S): H 7.823 7.823 7.469 0.354 RESID 108 (M): N 121.050 121.050 122.016 -0.966 RESID 108 (M): HA 4.034 4.034 4.334 -0.300 RESID 108 (M): C 174.960 174.960 178.350 -3.390 RESID 108 (M): CA 60.880 60.880 59.906 0.974 RESID 108 (M): H 9.214 9.214 8.213 1.001 RESID 109 (L): N 117.910 117.910 120.282 -2.372 RESID 109 (L): HA 3.839 3.839 4.168 -0.329 RESID 109 (L): C 178.280 178.280 179.482 -1.202 RESID 109 (L): CA 58.950 58.950 58.160 0.790 RESID 109 (L): H 7.973 7.973 8.871 -0.898 RESID 110 (Y): N 115.370 115.370 118.015 -2.645 RESID 110 (Y): HA 4.155 4.155 4.253 -0.098 RESID 110 (Y): C 178.640 178.640 178.711 -0.071 RESID 110 (Y): CA 61.950 61.950 58.968 2.982 RESID 110 (Y): CB 38.900 38.900 37.191 1.708 RESID 110 (Y): H 7.288 7.288 7.645 -0.357 RESID 111 (V): N 120.060 120.060 120.671 -0.611 RESID 111 (V): HA 3.593 3.593 3.869 -0.276 RESID 111 (V): C 178.350 178.350 178.848 -0.498 RESID 111 (V): CA 66.520 66.520 66.284 0.236 RESID 111 (V): CB 32.270 32.270 31.812 0.458 RESID 111 (V): H 8.456 8.456 8.151 0.305 RESID 112 (L): N 118.770 118.770 120.386 -1.616 RESID 112 (L): HA 4.059 4.059 4.131 -0.072 RESID 112 (L): C 178.730 178.730 179.400 -0.670 RESID 112 (L): CA 58.610 58.610 57.847 0.763 RESID 112 (L): CB 40.560 40.560 41.302 -0.742 RESID 112 (L): H 8.758 8.758 8.559 0.199 RESID 113 (S): N 114.190 114.190 114.964 -0.774 RESID 113 (S): HA 4.299 4.299 4.211 0.088 RESID 113 (S): C 176.870 176.870 176.424 0.446 RESID 113 (S): CA 62.330 62.330 62.097 0.233 RESID 113 (S): CB 63.070 63.070 63.186 -0.116 RESID 113 (S): H 7.437 7.437 7.706 -0.269 RESID 114 (I): N 123.670 123.670 121.678 1.992 RESID 114 (I): HA 3.950 3.950 3.977 -0.027 RESID 114 (I): C 178.540 178.540 177.131 1.409 RESID 114 (I): CA 64.430 64.430 64.074 0.356 RESID 114 (I): CB 38.430 38.430 38.248 0.182 RESID 114 (I): H 7.482 7.482 7.675 -0.193 RESID 115 (T): N 119.290 119.290 115.275 4.015 RESID 115 (T): HA 3.925 3.925 4.199 -0.274 RESID 115 (T): C 177.240 177.240 176.583 0.657 RESID 115 (T): CA 67.550 67.550 66.430 1.120 RESID 115 (T): CB 68.280 68.280 67.851 0.429 RESID 115 (T): H 9.013 9.013 8.542 0.471 RESID 116 (H): N 119.810 119.810 121.430 -1.620 RESID 116 (H): HA 3.936 3.936 4.494 -0.558 RESID 116 (H): C 178.130 178.130 177.596 0.534 RESID 116 (H): CA 62.540 62.540 59.831 2.708 RESID 116 (H): CB 31.640 31.640 30.194 1.446 RESID 116 (H): H 8.942 8.942 7.765 1.177 RESID 117 (R): N 121.200 121.200 119.892 1.308 RESID 117 (R): HA 4.114 4.114 4.186 -0.072 RESID 117 (R): C 179.800 179.800 178.712 1.088 RESID 117 (R): CA 60.230 60.230 60.029 0.201 RESID 117 (R): CB 30.610 30.610 30.545 0.065 RESID 117 (R): H 7.455 7.455 7.677 -0.222 RESID 118 (E): N 119.840 119.840 120.698 -0.858 RESID 118 (E): HA 4.472 4.472 4.261 0.211 RESID 118 (E): C 180.390 180.390 179.222 1.168 RESID 118 (E): CA 59.340 59.340 59.392 -0.052 RESID 118 (E): CB 31.400 31.400 29.297 2.103 RESID 118 (E): H 8.416 8.416 8.370 0.046 RESID 119 (L): N 119.370 119.370 120.484 -1.114 RESID 119 (L): HA 4.123 4.123 4.058 0.065 RESID 119 (L): C 178.920 178.920 179.316 -0.396 RESID 119 (L): CA 57.450 57.450 57.802 -0.352 RESID 119 (L): CB 42.380 42.380 41.693 0.687 RESID 119 (L): H 9.099 9.099 8.268 0.831 RESID 120 (S): N 117.210 117.210 114.948 2.262 RESID 120 (S): HA 3.967 3.967 4.115 -0.148 RESID 120 (S): C 176.280 176.280 176.795 -0.515 RESID 120 (S): CA 63.140 63.140 61.893 1.247 RESID 120 (S): CB 62.600 62.600 62.601 -0.001 RESID 120 (S): H 8.267 8.267 8.411 -0.144 RESID 121 (S): N 118.370 118.370 119.599 -1.229 RESID 121 (S): HA 4.296 4.296 4.317 -0.021 RESID 121 (S): C 177.070 177.070 176.116 0.954 RESID 121 (S): CA 61.990 61.990 61.702 0.288 RESID 121 (S): CB 62.990 62.990 63.188 -0.198 RESID 121 (S): H 7.787 7.787 7.665 0.122 RESID 122 (L): N 123.680 123.680 123.758 -0.078 RESID 122 (L): HA 3.182 3.182 3.077 0.105 RESID 122 (L): C 176.810 176.810 177.356 -0.546 RESID 122 (L): CA 57.710 57.710 57.832 -0.122 RESID 122 (L): H 7.920 7.920 8.528 -0.608 RESID 123 (K): N 119.980 119.980 118.735 1.245 RESID 123 (K): HA 3.602 3.602 3.713 -0.111 RESID 123 (K): C 178.330 178.330 178.664 -0.334 RESID 123 (K): CA 60.490 60.490 60.024 0.466 RESID 123 (K): CB 32.270 32.270 32.005 0.265 RESID 123 (K): H 8.237 8.237 8.316 -0.079 RESID 124 (N): N 116.180 116.180 117.106 -0.926 RESID 124 (N): HA 4.335 4.335 4.349 -0.014 RESID 124 (N): C 177.770 177.770 177.573 0.197 RESID 124 (N): CA 56.260 56.260 56.151 0.109 RESID 124 (N): CB 38.270 38.270 38.457 -0.187 RESID 124 (N): H 7.324 7.324 7.674 -0.350 RESID 125 (K): N 122.150 122.150 119.993 2.157 RESID 125 (K): HA 3.350 3.350 3.743 -0.393 RESID 125 (K): C 177.200 177.200 177.857 -0.657 RESID 125 (K): CA 56.940 56.940 57.415 -0.475 RESID 125 (K): CB 29.510 29.510 31.659 -2.149 RESID 125 (K): H 7.732 7.732 7.650 0.082 RESID 126 (I): N 118.400 118.400 120.181 -1.781 RESID 126 (I): HA 3.566 3.566 3.035 0.531 RESID 126 (I): C 177.540 177.540 176.401 1.139 RESID 126 (I): CA 66.310 66.310 63.775 2.535 RESID 126 (I): CB 37.800 37.800 38.032 -0.232 RESID 126 (I): H 8.116 8.116 8.212 -0.096 RESID 127 (D): N 117.970 117.970 120.499 -2.529 RESID 127 (D): HA 4.296 4.296 4.225 0.071 RESID 127 (D): C 178.620 178.620 178.232 0.388 RESID 127 (D): CA 58.100 58.100 57.960 0.140 RESID 127 (D): CB 40.640 40.640 40.590 0.050 RESID 127 (D): H 7.191 7.191 7.973 -0.782 RESID 128 (E): N 119.560 119.560 120.460 -0.900 RESID 128 (E): HA 3.935 3.935 3.990 -0.055 RESID 128 (E): C 180.480 180.480 179.084 1.396 RESID 128 (E): CA 59.640 59.640 59.238 0.402 RESID 128 (E): CB 29.740 29.740 29.387 0.353 RESID 128 (E): H 7.245 7.245 7.356 -0.111 RESID 129 (W): N 123.190 123.190 117.717 5.473 RESID 129 (W): HA 4.580 4.580 4.617 -0.037 RESID 129 (W): C 179.350 179.350 177.722 1.628 RESID 129 (W): CA 58.610 58.610 56.923 1.687 RESID 129 (W): CB 29.980 29.980 28.571 1.409 RESID 129 (W): H 8.934 8.934 7.171 1.763 RESID 130 (K): N 118.150 118.150 120.898 -2.748 RESID 130 (K): HA 4.080 4.080 4.021 0.059 RESID 130 (K): C 177.430 177.430 177.563 -0.133 RESID 130 (K): CA 59.080 59.080 58.919 0.161 RESID 130 (K): CB 33.380 33.380 32.315 1.065 RESID 130 (K): H 8.694 8.694 7.884 0.810 RESID 131 (K): N 116.980 116.980 116.992 -0.012 RESID 131 (K): HA 4.200 4.200 4.178 0.022 RESID 131 (K): C 177.070 177.070 177.393 -0.323 RESID 131 (K): CA 57.370 57.370 57.253 0.117 RESID 131 (K): CB 33.300 33.300 33.174 0.126 RESID 131 (K): H 7.432 7.432 7.483 -0.051 RESID 132 (V): N 120.920 120.920 122.536 -1.616 RESID 132 (V): HA 3.828 3.828 3.922 -0.094 RESID 132 (V): C 176.230 176.230 175.202 1.028 RESID 132 (V): CA 64.850 64.850 63.488 1.362 RESID 132 (V): CB 31.480 31.480 31.252 0.228 RESID 132 (V): H 7.242 7.242 7.421 -0.179 RESID 133 (K): N 128.310 128.310 128.376 -0.066 RESID 133 (K): HA 4.469 4.469 4.506 -0.037 RESID 133 (K): C 175.720 175.720 175.858 -0.138 RESID 133 (K): CA 55.360 55.360 54.499 0.861 RESID 133 (K): CB 34.720 34.720 33.346 1.373 RESID 133 (K): H 8.297 8.297 7.919 0.378 RESID 134 (A): N 123.150 123.150 123.027 0.123 RESID 134 (A): HA 4.317 4.317 4.660 -0.343 RESID 134 (A): C 178.010 178.010 177.428 0.582 RESID 134 (A): CA 52.450 52.450 52.083 0.367 RESID 134 (A): CB 19.480 19.480 17.181 2.299 RESID 134 (A): H 8.215 8.215 8.221 -0.006 RESID 135 (S): N 114.370 114.370 118.660 -4.290 RESID 135 (S): HA 4.698 4.698 4.473 0.225 RESID 135 (S): C 175.360 175.360 176.544 -1.184 RESID 135 (S): CA 57.670 57.670 56.695 0.975 RESID 135 (S): CB 65.200 65.200 64.314 0.886 RESID 135 (S): H 8.192 8.192 7.897 0.295 RESID 136 (E): N 122.860 122.860 124.077 -1.217 RESID 136 (E): C 176.560 176.560 176.664 -0.104 RESID 136 (E): CA 58.390 58.390 58.321 0.069 RESID 136 (E): CB 29.580 29.580 29.225 0.355 RESID 136 (E): H 8.856 8.856 8.974 -0.118 RESID 137 (D): N 118.310 118.310 119.521 -1.211 RESID 137 (D): HA 4.525 4.525 4.494 0.031 RESID 137 (D): C 176.900 176.900 176.975 -0.075 RESID 137 (D): CA 54.290 54.290 54.072 0.218 RESID 137 (D): CB 40.480 40.480 41.021 -0.541 RESID 137 (D): H 8.138 8.138 7.630 0.508 RESID 138 (G): N 108.170 108.170 107.967 0.203 RESID 138 (G): C 174.940 174.940 174.511 0.429 RESID 138 (G): CA 45.560 45.560 44.914 0.646 RESID 138 (G): H 8.027 8.027 7.963 0.064 RESID 139 (T): N 117.720 117.720 118.331 -0.611 RESID 139 (T): HA 4.135 4.135 4.293 -0.158 RESID 139 (T): C 174.380 174.380 174.360 0.020 RESID 139 (T): CA 64.600 64.600 63.644 0.956 RESID 139 (T): CB 69.550 69.550 69.303 0.247 RESID 139 (T): H 8.009 8.009 7.522 0.487 RESID 140 (K): N 125.620 125.620 125.848 -0.228 RESID 140 (K): HA 4.642 4.642 4.319 0.323 RESID 140 (K): C 177.190 177.190 176.003 1.187 RESID 140 (K): CA 55.230 55.230 55.273 -0.043 RESID 140 (K): CB 35.030 35.030 33.289 1.741 RESID 140 (K): H 8.477 8.477 8.236 0.240 RESID 141 (V): N 116.850 116.850 114.590 2.260 RESID 141 (V): HA 3.924 3.924 4.019 -0.095 RESID 141 (V): C 175.620 175.620 175.966 -0.346 RESID 141 (V): CA 62.590 62.590 61.688 0.902 RESID 141 (V): H 7.985 7.985 8.082 -0.097 RESID 142 (I): N 123.310 123.310 126.290 -2.980 RESID 142 (I): HA 3.865 3.865 4.089 -0.224 RESID 142 (I): C 175.660 175.660 175.654 0.006 RESID 142 (I): CA 62.330 62.330 60.564 1.766 RESID 142 (I): H 8.395 8.395 8.235 0.160 RESID 143 (Q): N 126.470 126.470 124.808 1.662 RESID 143 (Q): HA 4.395 4.395 4.451 -0.056 RESID 143 (Q): C 176.640 176.640 176.025 0.615 RESID 143 (Q): CA 57.280 57.280 56.231 1.049 RESID 143 (Q): CB 31.010 31.010 30.629 0.381 RESID 143 (Q): H 9.309 9.309 8.773 0.536 RESID 144 (N): N 112.670 112.670 117.902 -5.232 RESID 144 (N): HA 4.832 4.832 5.237 -0.405 RESID 144 (N): C 174.980 174.980 175.700 -0.720 RESID 144 (N): CA 52.450 52.450 51.071 1.379 RESID 144 (N): CB 40.720 40.720 41.477 -0.757 RESID 144 (N): H 7.606 7.606 8.814 -1.208 RESID 145 (I): N 109.260 109.260 121.858 -12.598 RESID 145 (I): HA 3.993 3.993 3.693 0.300 RESID 145 (I): C 175.850 175.850 175.916 -0.066 RESID 145 (I): CA 64.080 64.080 61.895 2.184 RESID 145 (I): CB 35.110 35.110 36.814 -1.704 RESID 145 (I): H 7.717 7.717 8.351 -0.634 RESID 146 (K): N 118.050 118.050 118.539 -0.489 RESID 146 (K): HA 3.994 3.994 4.088 -0.094 RESID 146 (K): C 176.360 176.360 176.023 0.337 RESID 146 (K): CA 57.150 57.150 55.596 1.554 RESID 146 (K): CB 31.010 31.010 32.222 -1.212 RESID 146 (K): H 8.012 8.012 8.008 0.004 RESID 147 (D): N 122.790 122.790 120.861 1.929 RESID 147 (D): HA 4.306 4.306 4.732 -0.426 RESID 147 (D): C 176.450 176.450 176.292 0.158 RESID 147 (D): CA 55.230 55.230 53.644 1.586 RESID 147 (D): CB 44.120 44.120 42.559 1.561 RESID 147 (D): H 7.182 7.182 7.168 0.014 RESID 148 (D): N 128.410 128.410 122.360 6.050 RESID 148 (D): HA 4.451 4.451 4.206 0.245 RESID 148 (D): C 177.980 177.980 177.998 -0.018 RESID 148 (D): CA 57.750 57.750 58.705 -0.955 RESID 148 (D): CB 41.120 41.120 40.821 0.299 RESID 148 (D): H 8.927 8.927 8.790 0.137 RESID 149 (R): N 117.420 117.420 117.175 0.245 RESID 149 (R): HA 4.162 4.162 4.105 0.057 RESID 149 (R): C 177.710 177.710 177.756 -0.046 RESID 149 (R): CA 58.690 58.690 59.322 -0.632 RESID 149 (R): H 9.733 9.733 8.338 1.395 RESID 150 (T): N 107.520 107.520 115.381 -7.861 RESID 150 (T): HA 4.094 4.094 3.389 0.705 RESID 150 (T): C 177.170 177.170 176.546 0.624 RESID 150 (T): CA 62.160 62.160 65.931 -3.771 RESID 150 (T): CB 69.940 69.940 67.803 2.137 RESID 150 (T): H 7.688 7.688 7.166 0.522 RESID 151 (N): N 121.660 121.660 120.218 1.442 RESID 151 (N): HA 4.522 4.522 4.508 0.014 RESID 151 (N): C 177.520 177.520 177.384 0.136 RESID 151 (N): CA 57.620 57.620 56.237 1.383 RESID 151 (N): CB 38.350 38.350 38.268 0.082 RESID 151 (N): H 8.717 8.717 8.596 0.121 RESID 152 (T): N 112.410 112.410 117.269 -4.859 RESID 152 (T): HA 3.988 3.988 4.011 -0.023 RESID 152 (T): C 177.340 177.340 176.394 0.946 RESID 152 (T): CA 65.410 65.410 66.956 -1.546 RESID 152 (T): CB 68.280 68.280 68.702 -0.422 RESID 152 (T): H 7.823 7.823 7.619 0.204 RESID 153 (W): N 124.340 124.340 123.771 0.569 RESID 153 (W): HA 4.267 4.267 4.457 -0.190 RESID 153 (W): CA 63.010 63.010 61.063 1.946 RESID 153 (W): H 8.072 8.072 7.657 0.415 RESID 154 (F): N 118.820 118.820 117.908 0.912 RESID 154 (F): HA 4.238 4.238 4.060 0.178 RESID 154 (F): C 178.960 178.960 178.121 0.839 RESID 154 (F): CA 64.680 64.680 62.143 2.537 RESID 154 (F): H 7.802 7.802 8.628 -0.826 RESID 155 (V): N 124.010 124.010 118.113 5.897 RESID 155 (V): HA 4.605 4.605 4.364 0.241 RESID 155 (V): C 180.440 180.440 178.674 1.766 RESID 155 (V): CA 66.270 66.270 65.201 1.069 RESID 155 (V): H 8.699 8.699 8.662 0.037 RESID 156 (A): N 121.800 121.800 122.788 -0.988 RESID 156 (A): HA 4.156 4.156 4.073 0.083 RESID 156 (A): C 178.070 178.070 178.874 -0.804 RESID 156 (A): CA 54.200 54.200 54.631 -0.431 RESID 156 (A): CB 18.210 18.210 18.424 -0.214 RESID 156 (A): H 7.984 7.984 7.891 0.093 RESID 157 (H): N 113.440 113.440 113.694 -0.254 RESID 157 (H): HA 4.685 4.685 4.326 0.359 RESID 157 (H): C 173.010 173.010 175.577 -2.567 RESID 157 (H): CA 56.900 56.900 56.594 0.305 RESID 157 (H): CB 28.210 28.210 30.551 -2.341 RESID 157 (H): H 7.391 7.391 7.775 -0.384 RESID 158 (G): N 104.180 104.180 105.809 -1.629 RESID 158 (G): C 174.420 174.420 174.113 0.307 RESID 158 (G): CA 46.030 46.030 44.720 1.310 RESID 158 (G): H 7.648 7.648 7.677 -0.029 RESID 159 (F): N 118.540 118.540 122.288 -3.748 RESID 159 (F): HA 4.599 4.599 4.597 0.002 RESID 159 (F): C 175.080 175.080 175.495 -0.415 RESID 159 (F): CA 57.750 57.750 57.572 0.178 RESID 159 (F): CB 40.400 40.400 38.810 1.590 RESID 159 (F): H 8.313 8.313 8.591 -0.278 RESID 160 (K): N 120.730 120.730 125.597 -4.867 RESID 160 (K): HA 4.686 4.686 4.474 0.212 RESID 160 (K): C 178.230 178.230 177.435 0.795 RESID 160 (K): CA 55.060 55.060 56.087 -1.027 RESID 160 (K): CB 33.530 33.530 33.392 0.138 RESID 160 (K): H 9.017 9.017 8.474 0.543 RESID 161 (V): N 124.990 124.990 124.591 0.399 RESID 161 (V): HA 3.468 3.468 3.731 -0.263 RESID 161 (V): C 178.090 178.090 177.004 1.086 RESID 161 (V): CA 67.460 67.460 65.800 1.660 RESID 161 (V): CB 31.320 31.320 31.952 -0.632 RESID 161 (V): H 8.701 8.701 8.887 -0.186 RESID 162 (A): N 118.140 118.140 118.413 -0.273 RESID 162 (A): HA 4.194 4.194 4.303 -0.109 RESID 162 (A): C 178.640 178.640 177.404 1.236 RESID 162 (A): CA 54.250 54.250 53.063 1.187 RESID 162 (A): CB 19.160 19.160 18.436 0.724 RESID 162 (A): H 8.482 8.482 7.796 0.686 RESID 163 (E): N 115.120 115.120 117.479 -2.359 RESID 163 (E): HA 4.454 4.454 4.566 -0.112 RESID 163 (E): C 176.110 176.110 176.604 -0.494 RESID 163 (E): CA 55.570 55.570 56.314 -0.744 RESID 163 (E): CB 30.690 30.690 32.373 -1.683 RESID 163 (E): H 7.622 7.622 7.946 -0.324 RESID 164 (L): N 121.040 121.040 118.716 2.324 RESID 164 (L): HA 5.020 5.020 4.746 0.274 RESID 164 (L): C 177.940 177.940 175.816 2.124 RESID 164 (L): CA 54.160 54.160 54.719 -0.559 RESID 164 (L): CB 42.850 42.850 42.971 -0.121 RESID 164 (L): H 7.340 7.340 8.331 -0.991 RESID 165 (N): N 120.320 120.320 119.480 0.840 RESID 165 (N): HA 4.587 4.587 4.822 -0.235 RESID 165 (N): C 176.750 176.750 174.200 2.550 RESID 165 (N): CA 52.190 52.190 52.096 0.094 RESID 165 (N): CB 39.690 39.690 39.913 -0.223 RESID 165 (N): H 8.419 8.419 8.412 0.007 RESID 166 (D): N 120.010 120.010 125.132 -5.122 RESID 166 (D): HA 4.435 4.435 4.486 -0.051 RESID 166 (D): C 175.620 175.620 174.457 1.163 RESID 166 (D): CA 53.350 53.350 53.925 -0.575 RESID 166 (D): CB 38.900 38.900 40.310 -1.411 RESID 166 (D): H 8.299 8.299 8.482 -0.183 RESID 167 (V): N 121.580 121.580 123.555 -1.975 RESID 167 (V): HA 4.220 4.220 4.414 -0.194 RESID 167 (V): C 175.530 175.530 175.677 -0.147 RESID 167 (V): CA 61.520 61.520 59.746 1.774 RESID 167 (V): CB 33.930 33.930 35.552 -1.622 RESID 167 (V): H 7.361 7.361 7.817 -0.456 RESID 168 (T): N 116.400 116.400 114.214 2.186 RESID 168 (T): HA 4.816 4.816 4.767 0.049 RESID 168 (T): C 175.570 175.570 176.842 -1.272 RESID 168 (T): CA 61.430 61.430 61.628 -0.198 RESID 168 (T): CB 70.970 70.970 69.749 1.222 RESID 168 (T): H 8.142 8.142 8.163 -0.021 RESID 169 (L): N 118.800 118.800 122.114 -3.314 RESID 169 (L): HA 3.944 3.944 4.113 -0.169 RESID 169 (L): C 179.070 179.070 178.277 0.793 RESID 169 (L): CA 58.440 58.440 57.849 0.591 RESID 169 (L): CB 41.120 41.120 40.071 1.049 RESID 169 (L): H 8.237 8.237 8.925 -0.688 RESID 170 (E): N 116.560 116.560 120.292 -3.732 RESID 170 (E): HA 4.010 4.010 4.025 -0.015 RESID 170 (E): C 178.900 178.900 178.437 0.463 RESID 170 (E): CA 59.810 59.810 59.495 0.315 RESID 170 (E): CB 29.510 29.510 29.438 0.073 RESID 170 (E): H 8.474 8.474 8.644 -0.170 RESID 171 (K): N 120.690 120.690 119.885 0.805 RESID 171 (K): HA 4.136 4.136 4.119 0.017 RESID 171 (K): C 178.920 178.920 179.218 -0.298 RESID 171 (K): CA 59.080 59.080 58.510 0.570 RESID 171 (K): H 7.684 7.684 7.365 0.319 RESID 172 (L): N 118.480 118.480 120.655 -2.175 RESID 172 (L): HA 3.951 3.951 4.159 -0.208 RESID 172 (L): C 177.940 177.940 178.512 -0.572 RESID 172 (L): CA 58.520 58.520 57.323 1.197 RESID 172 (L): CB 41.830 41.830 40.956 0.874 RESID 172 (L): H 8.138 8.138 8.563 -0.425 RESID 173 (A): N 118.900 118.900 121.294 -2.394 RESID 173 (A): HA 3.817 3.817 3.972 -0.155 RESID 173 (A): C 180.050 180.050 179.649 0.401 RESID 173 (A): CA 55.870 55.870 55.663 0.207 RESID 173 (A): CB 18.610 18.610 18.049 0.561 RESID 173 (A): H 8.739 8.739 8.417 0.322 RESID 174 (T): N 113.320 113.320 113.515 -0.195 RESID 174 (T): HA 3.968 3.968 4.115 -0.147 RESID 174 (T): C 176.300 176.300 176.690 -0.390 RESID 174 (T): CA 67.080 67.080 65.449 1.631 RESID 174 (T): CB 69.390 69.390 68.815 0.575 RESID 174 (T): H 7.603 7.603 7.705 -0.102 RESID 175 (V): N 119.380 119.380 122.281 -2.901 RESID 175 (V): HA 3.965 3.965 3.741 0.224 RESID 175 (V): C 177.960 177.960 177.786 0.174 RESID 175 (V): CA 66.010 66.010 66.979 -0.969 RESID 175 (V): CB 31.560 31.560 31.231 0.329 RESID 175 (V): H 7.558 7.558 8.160 -0.602 RESID 176 (V): N 119.720 119.720 120.312 -0.592 RESID 176 (V): HA 3.529 3.529 3.721 -0.192 RESID 176 (V): C 178.030 178.030 177.510 0.520 RESID 176 (V): CA 67.980 67.980 66.076 1.904 RESID 176 (V): CB 31.010 31.010 31.826 -0.816 RESID 176 (V): H 8.583 8.583 8.743 -0.160 RESID 177 (N): N 117.380 117.380 118.691 -1.311 RESID 177 (N): HA 4.364 4.364 4.389 -0.025 RESID 177 (N): C 178.070 178.070 177.223 0.847 RESID 177 (N): CA 57.030 57.030 56.218 0.812 RESID 177 (N): CB 38.820 38.820 38.338 0.482 RESID 177 (N): H 8.386 8.386 8.344 0.042 RESID 178 (E): N 118.920 118.920 120.353 -1.433 RESID 178 (E): HA 3.962 3.962 4.075 -0.113 RESID 178 (E): C 177.660 177.660 178.424 -0.764 RESID 178 (E): CA 59.340 59.340 59.207 0.133 RESID 178 (E): CB 29.660 29.660 29.644 0.016 RESID 178 (E): H 7.940 7.940 7.784 0.156 RESID 179 (L): N 118.680 118.680 118.771 -0.091 RESID 179 (L): HA 4.425 4.425 4.120 0.305 RESID 179 (L): C 178.540 178.540 179.706 -1.166 RESID 179 (L): CA 58.390 58.390 58.043 0.347 RESID 179 (L): CB 43.170 43.170 42.203 0.967 RESID 179 (L): H 7.505 7.505 7.975 -0.470 RESID 180 (V): N 114.380 114.380 118.280 -3.900 RESID 180 (V): HA 3.788 3.788 3.981 -0.193 RESID 180 (V): C 176.770 176.770 177.144 -0.374 RESID 180 (V): CA 66.350 66.350 64.323 2.027 RESID 180 (V): CB 31.950 31.950 31.921 0.029 RESID 180 (V): H 8.500 8.500 8.360 0.140 RESID 181 (S): N 111.600 111.600 114.448 -2.848 RESID 181 (S): HA 4.649 4.649 4.569 0.080 RESID 181 (S): C 172.870 172.870 173.362 -0.492 RESID 181 (S): CA 57.410 57.410 58.217 -0.807 RESID 181 (S): CB 63.940 63.940 62.852 1.089 RESID 181 (S): H 7.719 7.719 8.048 -0.329 RESID 182 (H): N 124.590 124.590 122.999 1.591 RESID 182 (H): HA 4.144 4.144 4.559 -0.415 RESID 182 (H): C 177.890 177.890 175.443 2.447 RESID 182 (H): CA 59.040 59.040 56.654 2.386 RESID 182 (H): CB 31.950 31.950 30.315 1.635 RESID 182 (H): H 7.181 7.181 7.515 -0.334 RESID 183 (K): N 127.600 127.600 127.395 0.205 RESID 183 (K): HA 4.001 4.001 3.968 0.033 RESID 183 (K): C 179.450 179.450 178.317 1.133 RESID 183 (K): CA 60.230 60.230 60.736 -0.506 RESID 183 (K): CB 32.190 32.190 32.337 -0.147 RESID 183 (K): H 8.602 8.602 8.451 0.151 RESID 184 (D): N 123.690 123.690 119.697 3.993 RESID 184 (D): HA 4.868 4.868 4.599 0.269 RESID 184 (D): C 178.600 178.600 178.332 0.268 RESID 184 (D): CA 58.570 58.570 57.097 1.473 RESID 184 (D): CB 41.510 41.510 40.926 0.584 RESID 184 (D): H 10.904 10.904 7.847 3.057 RESID 185 (M): N 122.140 122.140 119.950 2.190 RESID 185 (M): HA 4.139 4.139 4.209 -0.070 RESID 185 (M): C 177.810 177.810 177.670 0.140 RESID 185 (M): CA 58.480 58.480 57.803 0.677 RESID 185 (M): CB 34.480 34.480 32.469 2.011 RESID 185 (M): H 7.424 7.424 8.082 -0.658 RESID 186 (I): N 119.110 119.110 119.805 -0.695 RESID 186 (I): HA 3.628 3.628 3.288 0.340 RESID 186 (I): C 178.010 178.010 177.822 0.188 RESID 186 (I): CA 64.850 64.850 65.615 -0.766 RESID 186 (I): H 8.262 8.262 8.398 -0.136 RESID 187 (Y): N 119.020 119.020 120.961 -1.941 RESID 187 (Y): HA 4.115 4.115 4.133 -0.018 RESID 187 (Y): C 178.810 178.810 177.577 1.233 RESID 187 (Y): CA 62.240 62.240 62.102 0.138 RESID 187 (Y): CB 45.770 45.770 38.815 6.955 RESID 187 (Y): H 7.768 7.768 7.842 -0.074 RESID 188 (I): N 118.750 118.750 120.121 -1.371 RESID 188 (I): HA 3.418 3.418 3.587 -0.169 RESID 188 (I): C 176.920 176.920 177.376 -0.456 RESID 188 (I): CA 65.710 65.710 62.626 3.084 RESID 188 (I): CB 37.800 37.800 38.031 -0.230 RESID 188 (I): H 8.217 8.217 8.554 -0.337 RESID 189 (N): N 118.890 118.890 118.900 -0.010 RESID 189 (N): HA 4.306 4.306 4.299 0.007 RESID 189 (N): C 178.600 178.600 176.795 1.805 RESID 189 (N): CA 56.900 56.900 56.830 0.070 RESID 189 (N): CB 38.190 38.190 38.374 -0.184 RESID 189 (N): H 8.401 8.401 8.201 0.200 RESID 190 (D): N 119.770 119.770 120.961 -1.191 RESID 190 (D): HA 4.326 4.326 4.228 0.098 RESID 190 (D): C 178.450 178.450 177.647 0.803 RESID 190 (D): CA 57.670 57.670 57.568 0.102 RESID 190 (D): CB 41.120 41.120 40.773 0.347 RESID 190 (D): H 8.351 8.351 8.263 0.088 RESID 191 (A): N 121.840 121.840 121.242 0.598 RESID 191 (A): HA 3.943 3.943 3.961 -0.018 RESID 191 (A): C 180.120 180.120 179.508 0.612 RESID 191 (A): CA 54.800 54.800 54.672 0.128 RESID 191 (A): CB 18.530 18.530 18.173 0.357 RESID 191 (A): H 7.883 7.883 7.937 -0.054 RESID 192 (M): N 115.660 115.660 118.967 -3.307 RESID 192 (M): HA 4.329 4.329 4.051 0.278 RESID 192 (M): C 178.330 178.330 177.843 0.487 RESID 192 (M): CA 56.470 56.470 58.566 -2.095 RESID 192 (M): H 8.235 8.235 7.932 0.303 RESID 193 (K): N 120.910 120.910 119.554 1.356 RESID 193 (K): HA 4.034 4.034 3.890 0.144 RESID 193 (K): C 178.200 178.200 179.084 -0.884 RESID 193 (K): CA 59.850 59.850 59.604 0.246 RESID 193 (K): CB 32.590 32.590 31.918 0.672 RESID 193 (K): H 7.642 7.642 8.236 -0.594 RESID 194 (Q): N 116.010 116.010 118.271 -2.261 RESID 194 (Q): HA 4.190 4.190 4.019 0.171 RESID 194 (Q): C 177.150 177.150 178.278 -1.128 RESID 194 (Q): CA 58.010 58.010 58.563 -0.553 RESID 194 (Q): CB 29.190 29.190 28.383 0.807 RESID 194 (Q): H 7.899 7.899 7.930 -0.031 RESID 195 (N): N 117.220 117.220 117.824 -0.604 RESID 195 (N): HA 4.696 4.696 4.181 0.515 RESID 195 (N): C 175.920 175.920 177.255 -1.335 RESID 195 (N): CA 54.970 54.970 55.944 -0.974 RESID 195 (N): H 7.806 7.806 7.818 -0.012 RESID 196 (V): N 119.950 119.950 115.094 4.856 RESID 196 (V): HA 3.704 3.704 3.884 -0.180 RESID 196 (V): CA 65.030 65.030 65.811 -0.781 RESID 196 (V): H 7.987 7.987 8.410 -0.423 RESID 197 (D): N 121.220 121.220 121.273 -0.053 RESID 197 (D): HA 4.487 4.487 4.577 -0.090 RESID 197 (D): C 177.240 177.240 178.474 -1.234 RESID 197 (D): CA 56.210 56.210 57.639 -1.429 RESID 197 (D): CB 40.800 40.800 40.779 0.021 RESID 197 (D): H 8.306 8.306 8.436 -0.130 RESID 198 (K): N 118.860 118.860 121.643 -2.783 RESID 198 (K): HA 4.228 4.228 4.176 0.052 RESID 198 (K): C 177.300 177.300 178.999 -1.699 RESID 198 (K): CA 57.540 57.540 58.943 -1.403 RESID 198 (K): CB 33.060 33.060 32.383 0.677 RESID 198 (K): H 7.739 7.739 7.510 0.229 RESID 199 (W): N 120.960 120.960 119.807 1.153 RESID 199 (W): HA 4.823 4.823 4.588 0.235 RESID 199 (W): C 177.450 177.450 178.942 -1.492 RESID 199 (W): CA 57.800 57.800 59.375 -1.575 RESID 199 (W): CB 30.060 30.060 28.761 1.299 RESID 199 (W): H 7.947 7.947 8.690 -0.743 RESID 200 (T): N 113.940 113.940 112.944 0.996 RESID 200 (T): HA 4.449 4.449 4.054 0.395 RESID 200 (T): C 175.700 175.700 176.380 -0.680 RESID 200 (T): CA 62.930 62.930 66.494 -3.564 RESID 200 (T): CB 70.730 70.730 68.189 2.541 RESID 200 (T): H 8.231 8.231 8.666 -0.435 RESID 201 (K): N 123.250 123.250 122.525 0.725 RESID 201 (K): HA 3.885 3.885 3.942 -0.057 RESID 201 (K): C 178.170 178.170 178.266 -0.096 RESID 201 (K): CA 59.040 59.040 59.888 -0.848 RESID 201 (K): CB 32.980 32.980 32.385 0.595 RESID 201 (K): H 8.309 8.309 7.857 0.452 RESID 202 (E): N 119.370 119.370 119.604 -0.234 RESID 202 (E): HA 4.078 4.078 4.010 0.068 RESID 202 (E): C 178.770 178.770 178.526 0.244 RESID 202 (E): CA 59.290 59.290 59.725 -0.435 RESID 202 (E): CB 29.660 29.660 29.674 -0.014 RESID 202 (E): H 8.503 8.503 8.525 -0.022 RESID 203 (E): N 121.080 121.080 119.400 1.680 RESID 203 (E): HA 4.075 4.075 4.057 0.018 RESID 203 (E): C 178.320 178.320 179.116 -0.796 RESID 203 (E): CA 59.080 59.080 59.573 -0.493 RESID 203 (E): CB 30.060 30.060 29.630 0.430 RESID 203 (E): H 8.108 8.108 8.531 -0.423 RESID 204 (S): N 115.190 115.190 116.102 -0.912 RESID 204 (S): HA 4.060 4.060 4.158 -0.098 RESID 204 (S): C 176.710 176.710 176.676 0.034 RESID 204 (S): CA 61.730 61.730 62.480 -0.750 RESID 204 (S): CB 64.490 64.490 63.032 1.458 RESID 204 (S): H 8.190 8.190 8.365 -0.175 RESID 205 (E): N 122.020 122.020 121.825 0.195 RESID 205 (E): HA 4.070 4.070 4.092 -0.022 RESID 205 (E): C 178.430 178.430 179.178 -0.748 RESID 205 (E): CA 58.570 58.570 59.092 -0.522 RESID 205 (E): CB 29.660 29.660 29.671 -0.011 RESID 205 (E): H 8.032 8.032 8.564 -0.532 RESID 206 (R): N 120.800 120.800 119.397 1.403 RESID 206 (R): HA 4.032 4.032 4.140 -0.108 RESID 206 (R): C 178.490 178.490 178.872 -0.382 RESID 206 (R): CA 59.160 59.160 58.905 0.255 RESID 206 (R): CB 30.690 30.690 30.389 0.301 RESID 206 (R): H 7.862 7.862 8.368 -0.506 RESID 207 (L): N 119.620 119.620 121.584 -1.964 RESID 207 (L): HA 4.039 4.039 4.177 -0.138 RESID 207 (L): C 179.010 179.010 178.073 0.937 RESID 207 (L): CA 57.500 57.500 57.531 -0.031 RESID 207 (L): CB 41.910 41.910 41.797 0.113 RESID 207 (L): H 8.038 8.038 8.263 -0.225 RESID 208 (A): N 122.280 122.280 121.610 0.670 RESID 208 (A): HA 4.027 4.027 4.008 0.019 RESID 208 (A): C 179.450 179.450 179.453 -0.003 RESID 208 (A): CA 54.800 54.800 55.093 -0.293 RESID 208 (A): CB 18.690 18.690 18.172 0.517 RESID 208 (A): H 7.922 7.922 8.345 -0.423 RESID 209 (M): N 117.230 117.230 118.852 -1.622 RESID 209 (M): HA 4.240 4.240 4.101 0.139 RESID 209 (M): C 178.130 178.130 178.376 -0.246 RESID 209 (M): CA 57.750 57.750 58.898 -1.148 RESID 209 (M): CB 32.590 32.590 32.630 -0.040 RESID 209 (M): H 7.856 7.856 7.766 0.090 RESID 210 (M): N 118.960 118.960 118.539 0.421 RESID 210 (M): HA 4.193 4.193 4.172 0.021 RESID 210 (M): C 177.680 177.680 178.492 -0.812 RESID 210 (M): CA 57.580 57.580 59.224 -1.644 RESID 210 (M): CB 32.820 32.820 32.544 0.276 RESID 210 (M): H 7.921 7.921 8.351 -0.430 RESID 211 (A): N 122.780 122.780 122.060 0.720 RESID 211 (A): HA 4.197 4.197 4.129 0.068 RESID 211 (A): C 178.820 178.820 179.462 -0.642 RESID 211 (A): CA 53.860 53.860 54.696 -0.836 RESID 211 (A): CB 19.080 19.080 18.212 0.868 RESID 211 (A): H 7.941 7.941 8.067 -0.126 RESID 212 (E): N 118.610 118.610 118.663 -0.053 RESID 212 (E): HA 4.150 4.150 4.040 0.110 RESID 212 (E): C 177.620 177.620 178.487 -0.867 RESID 212 (E): CA 57.970 57.970 58.870 -0.900 RESID 212 (E): CB 29.980 29.980 29.334 0.646 RESID 212 (E): H 8.036 8.036 8.131 -0.095 RESID 213 (Q): N 118.890 118.890 117.766 1.124 RESID 213 (Q): HA 4.246 4.246 4.138 0.108 RESID 213 (Q): C 177.300 177.300 177.173 0.127 RESID 213 (Q): CA 57.030 57.030 57.685 -0.655 RESID 213 (Q): CB 29.350 29.350 29.841 -0.491 RESID 213 (Q): H 8.102 8.102 7.995 0.107 RESID 214 (G): N 108.550 108.550 107.296 1.254 RESID 214 (G): C 174.660 174.660 172.759 1.901 RESID 214 (G): CA 46.030 46.030 44.600 1.430 RESID 214 (G): H 8.149 8.149 8.364 -0.215 RESID 215 (I): N 119.390 119.390 119.398 -0.008 RESID 215 (I): HA 4.088 4.088 4.451 -0.363 RESID 215 (I): C 176.790 176.790 174.537 2.253 RESID 215 (I): CA 62.070 62.070 60.166 1.904 RESID 215 (I): CB 38.590 38.590 39.378 -0.788 RESID 215 (I): H 7.821 7.821 7.958 -0.137 RESID 216 (S): N 118.090 118.090 121.374 -3.284 RESID 216 (S): HA 4.442 4.442 4.577 -0.135 RESID 216 (S): C 175.400 175.400 174.982 0.418 RESID 216 (S): CA 58.990 58.990 58.300 0.690 RESID 216 (S): CB 64.180 64.180 64.870 -0.690 RESID 216 (S): H 8.249 8.249 8.570 -0.321 RESID 217 (G): N 110.740 110.740 110.016 0.724 RESID 217 (G): C 174.130 174.130 173.415 0.715 RESID 217 (G): CA 45.650 45.650 44.969 0.681 RESID 217 (G): H 8.291 8.291 7.986 0.305 RESID 218 (A): N 123.590 123.590 122.624 0.966 RESID 218 (A): HA 4.295 4.295 4.057 0.238 RESID 218 (A): C 178.000 178.000 176.803 1.197 RESID 218 (A): CA 52.920 52.920 52.694 0.226 RESID 218 (A): CB 19.400 19.400 18.520 0.880 RESID 218 (A): H 8.077 8.077 8.255 -0.178 RESID 219 (K): N 120.070 120.070 122.379 -2.309 RESID 219 (K): HA 4.355 4.355 4.531 -0.176 RESID 219 (K): C 176.920 176.920 176.057 0.863 RESID 219 (K): CA 56.470 56.470 55.763 0.707 RESID 219 (K): CB 31.010 31.010 34.216 -3.206 RESID 219 (K): H 8.223 8.223 8.435 -0.212 RESID 220 (G): N 109.790 109.790 111.593 -1.803 RESID 220 (G): C 174.360 174.360 173.181 1.179 RESID 220 (G): CA 45.650 45.650 44.627 1.023 RESID 220 (G): H 8.447 8.447 8.400 0.047 RESID 221 (K): N 120.320 120.320 123.795 -3.475 RESID 221 (K): HA 4.353 4.353 4.518 -0.165 RESID 221 (K): C 176.450 176.450 175.755 0.695 RESID 221 (K): CA 56.470 56.470 55.711 0.759 RESID 221 (K): CB 33.530 33.530 34.401 -0.871 RESID 221 (K): H 8.116 8.116 8.229 -0.113 RESID 222 (K): N 123.860 123.860 125.834 -1.974 RESID 222 (K): HA 4.346 4.346 4.383 -0.037 RESID 222 (K): C 175.320 175.320 176.592 -1.272 RESID 222 (K): CA 56.430 56.430 55.968 0.462 RESID 222 (K): CB 33.450 33.450 32.524 0.926 RESID 222 (K): H 8.419 8.419 8.546 -0.127 N HA C CA CB H RESID 3 (G): 2.184 ----- 0.193 1.557 ----- 0.031 RESID 4 (I): 1.144 -0.158 0.870 0.777 1.365 -0.224 RESID 5 (E): -4.049 -0.271 0.398 1.684 3.458 0.148 RESID 6 (G): -1.760 ----- -0.591 1.259 ----- -0.243 RESID 7 (C): -0.904 ----- ----- ----- ----- 0.377 RESID 8 (T): -4.446 -0.006 ----- ----- ----- -0.120 RESID 9 (E): -3.431 ----- ----- ----- ----- -0.072 RESID 10 (D): 0.520 -0.113 ----- ----- ----- -0.197 RESID 11 (E): -0.995 -0.085 ----- ----- ----- -0.398 RESID 12 (K): 3.367 0.346 1.597 ----- ----- -0.143 RESID 13 (R): 2.342 -0.090 0.610 0.578 1.107 0.100 RESID 14 (D): -3.888 -0.099 0.401 0.054 -0.003 -0.584 RESID 15 (S): 0.019 0.198 0.989 0.501 0.569 -0.195 RESID 16 (V): -1.592 -0.133 0.872 0.875 ----- 0.091 RESID 17 (V): -4.582 -0.284 0.987 1.021 0.066 -0.247 RESID 18 (E): -2.826 -0.178 0.590 0.736 -0.020 -0.150 RESID 19 (G): -2.288 ----- 0.645 0.761 ----- -0.259 RESID 20 (A): 0.333 -0.438 1.153 0.624 0.043 0.327 RESID 21 (T): -4.678 -0.143 0.598 0.006 -0.417 -0.066 RESID 22 (S): -2.834 -0.196 1.068 0.561 1.011 -0.477 RESID 23 (V): -4.123 0.018 0.400 0.406 0.490 -0.181 RESID 24 (E): 0.442 0.184 0.480 0.197 0.901 0.017 RESID 25 (A): 1.568 -0.234 0.401 0.677 -0.022 -0.298 RESID 26 (S): 4.254 0.118 -0.122 0.075 1.067 0.623 RESID 27 (L): 4.519 -0.075 -1.034 2.095 -0.353 0.345 RESID 28 (K): -2.871 -0.319 -0.878 1.837 0.700 0.253 RESID 29 (E): -0.906 -0.123 1.047 0.894 ----- -0.596 RESID 30 (Q): 0.548 -0.142 -0.405 1.255 0.966 0.895 RESID 31 (I): 2.529 -0.059 0.129 0.893 -7.056 0.878 RESID 32 (D): -2.182 -0.114 0.866 -0.404 0.196 0.286 RESID 33 (W): -0.632 -0.256 1.630 1.794 ----- 0.055 RESID 34 (L): -0.373 -0.063 0.606 0.665 ----- 1.105 RESID 35 (A): -0.804 0.046 0.922 0.948 0.331 0.893 RESID 36 (E): -1.304 0.201 -0.667 0.557 0.253 -0.324 RESID 37 (R): -0.665 0.497 -1.620 -0.395 0.197 -0.227 RESID 38 (Y): -4.775 0.217 -2.015 -1.185 1.200 -0.620 RESID 39 (S): -4.102 -0.021 0.286 -0.290 1.604 0.302 RESID 40 (A): -0.489 -0.282 0.175 1.837 -1.077 -0.560 RESID 41 (D): -5.832 -0.367 0.654 -0.418 -2.519 -0.552 RESID 42 (L): 1.651 -0.455 1.096 0.870 1.280 0.314 RESID 43 (T): 0.340 -0.381 0.013 1.745 0.252 0.465 RESID 44 (N): -0.633 -0.043 -0.194 0.164 -1.276 0.056 RESID 45 (K): -2.722 0.066 -0.102 -1.242 1.491 -0.031 RESID 46 (D): -3.013 0.186 0.407 -1.571 -2.281 0.199 RESID 47 (T): 1.774 -1.161 ----- 1.591 0.885 -0.006 RESID 48 (S): -0.005 -0.060 ----- -2.719 ----- 0.350 RESID 49 (K): -1.430 0.605 1.474 -1.546 1.488 -0.299 RESID 50 (W): 1.265 0.150 -2.173 1.201 -0.712 0.061 RESID 51 (N): 0.572 0.130 0.513 -0.121 -1.006 -0.079 RESID 52 (T): 0.459 -0.041 -0.588 2.360 -1.006 -0.557 RESID 53 (D): 0.732 -0.158 0.740 1.134 -0.376 0.626 RESID 54 (E): -2.742 -0.177 0.873 0.260 0.487 -0.831 RESID 55 (K): 0.072 0.179 0.289 -1.603 -1.438 0.594 RESID 56 (V): 0.616 -0.205 0.209 -0.886 -0.366 -0.066 RESID 57 (K): 4.229 -0.388 0.222 1.101 0.495 -0.211 RESID 58 (E): -1.583 -0.247 -1.246 0.910 0.007 -0.189 RESID 59 (L): -3.082 0.167 -0.798 -0.151 2.308 -0.889 RESID 60 (L): -1.720 0.166 1.134 -0.244 1.613 -0.221 RESID 61 (N): 5.660 -0.156 0.597 0.900 0.834 1.293 RESID 62 (E): 4.768 0.244 -0.326 0.213 -0.882 0.513 RESID 63 (K): -0.429 0.168 -0.754 0.002 0.012 -0.572 RESID 64 (A): -0.404 -0.575 -0.595 1.874 1.529 0.188 RESID 65 (V): -2.601 -0.076 1.503 1.091 -0.044 -0.305 RESID 66 (G): 2.315 ----- ----- 0.413 ----- 1.135 RESID 67 (I): 1.568 0.226 0.442 -1.533 ----- 0.322 RESID 68 (E): 6.619 -0.395 -0.051 1.915 2.118 0.984 RESID 69 (S): -5.279 -0.155 0.235 0.275 0.461 -0.366 RESID 70 (R): -1.466 0.002 -0.488 1.002 ----- -1.000 RESID 71 (L): -2.436 -0.192 1.229 1.167 -0.355 -0.006 RESID 72 (L): -1.005 0.047 0.653 -0.070 0.966 -0.277 RESID 73 (A): 1.532 0.220 1.309 0.727 0.356 -0.051 RESID 74 (I): -0.435 -0.264 1.189 -1.561 ----- -0.458 RESID 75 (A): 5.489 -0.345 -0.007 0.946 1.012 0.371 RESID 76 (K): 1.057 -0.426 0.724 0.761 0.524 0.327 RESID 77 (E): -0.957 0.302 -0.065 -1.118 ----- -0.354 RESID 78 (F): -0.574 -0.158 -2.632 ----- ----- 0.138 RESID 79 (H): 1.543 -0.161 ----- 1.012 ----- -0.300 RESID 80 (K): 0.796 0.024 0.242 0.763 -1.390 0.458 RESID 81 (L): 2.193 -0.083 -1.137 1.540 -0.517 -0.122 RESID 82 (K): 0.619 ----- -1.219 1.357 2.728 0.114 RESID 83 (S): -0.799 -0.305 -0.936 0.040 0.298 0.560 RESID 84 (V): 1.555 -0.087 1.866 0.537 ----- 0.609 RESID 85 (L): 0.942 -0.455 0.508 2.784 2.867 0.863 RESID 86 (C): -1.468 -0.031 0.193 1.625 -0.097 0.013 RESID 87 (T): 0.446 -0.514 0.381 0.527 0.041 -0.549 RESID 88 (G): -3.669 ----- 0.182 1.361 ----- -0.012 RESID 89 (V): 0.627 -0.133 0.465 0.609 -0.204 0.147 RESID 90 (N): 6.182 -0.201 1.023 1.376 -1.596 0.207 RESID 91 (E): 6.271 -0.518 1.877 3.081 ----- 0.390 RESID 92 (T): 5.192 -0.677 ----- ----- ----- 0.705 RESID 93 (P): ----- -0.117 -0.541 0.039 -0.188 ----- RESID 94 (A): 0.352 -0.612 -0.240 2.191 -1.003 -0.245 RESID 95 (H): -5.376 -0.041 -2.029 -0.345 1.963 -0.799 RESID 96 (V): -2.364 -0.709 0.506 1.064 1.207 -0.277 RESID 97 (A): 2.260 -0.112 0.525 0.019 1.109 0.625 RESID 98 (N): -5.430 0.023 -0.095 -1.874 -0.618 -0.715 RESID 99 (R): -2.263 0.218 0.232 -1.444 -2.816 -0.762 RESID 100 (V): -2.522 -0.157 -1.975 -0.001 -5.344 0.587 RESID 101 (S): 3.698 -2.096 ----- 2.154 ----- 0.184 RESID 102 (P): ----- ----- -0.295 0.762 0.364 ----- RESID 103 (G): -2.455 ----- 1.341 0.458 ----- -0.043 RESID 104 (D): -0.660 0.152 -0.130 0.240 -0.122 -0.064 RESID 105 (A): -0.390 -0.281 -0.977 0.678 0.892 0.315 RESID 106 (I): -1.607 0.062 0.214 -0.781 -0.591 -0.681 RESID 107 (S): -1.350 0.139 -0.092 1.835 1.092 0.354 RESID 108 (M): -0.966 -0.300 -3.390 0.974 ----- 1.001 RESID 109 (L): -2.372 -0.329 -1.202 0.790 ----- -0.898 RESID 110 (Y): -2.645 -0.098 -0.071 2.982 1.708 -0.357 RESID 111 (V): -0.611 -0.276 -0.498 0.236 0.458 0.305 RESID 112 (L): -1.616 -0.072 -0.670 0.763 -0.742 0.199 RESID 113 (S): -0.774 0.088 0.446 0.233 -0.116 -0.269 RESID 114 (I): 1.992 -0.027 1.409 0.356 0.182 -0.193 RESID 115 (T): 4.015 -0.274 0.657 1.120 0.429 0.471 RESID 116 (H): -1.620 -0.558 0.534 2.708 1.446 1.177 RESID 117 (R): 1.308 -0.072 1.088 0.201 0.065 -0.222 RESID 118 (E): -0.858 0.211 1.168 -0.052 2.103 0.046 RESID 119 (L): -1.114 0.065 -0.396 -0.352 0.687 0.831 RESID 120 (S): 2.262 -0.148 -0.515 1.247 -0.001 -0.144 RESID 121 (S): -1.229 -0.021 0.954 0.288 -0.198 0.122 RESID 122 (L): -0.078 0.105 -0.546 -0.122 ----- -0.608 RESID 123 (K): 1.245 -0.111 -0.334 0.466 0.265 -0.079 RESID 124 (N): -0.926 -0.014 0.197 0.109 -0.187 -0.350 RESID 125 (K): 2.157 -0.393 -0.657 -0.475 -2.149 0.082 RESID 126 (I): -1.781 0.531 1.139 2.535 -0.232 -0.096 RESID 127 (D): -2.529 0.071 0.388 0.140 0.050 -0.782 RESID 128 (E): -0.900 -0.055 1.396 0.402 0.353 -0.111 RESID 129 (W): 5.473 -0.037 1.628 1.687 1.409 1.763 RESID 130 (K): -2.748 0.059 -0.133 0.161 1.065 0.810 RESID 131 (K): -0.012 0.022 -0.323 0.117 0.126 -0.051 RESID 132 (V): -1.616 -0.094 1.028 1.362 0.228 -0.179 RESID 133 (K): -0.066 -0.037 -0.138 0.861 1.373 0.378 RESID 134 (A): 0.123 -0.343 0.582 0.367 2.299 -0.006 RESID 135 (S): -4.290 0.225 -1.184 0.975 0.886 0.295 RESID 136 (E): -1.217 ----- -0.104 0.069 0.355 -0.118 RESID 137 (D): -1.211 0.031 -0.075 0.218 -0.541 0.508 RESID 138 (G): 0.203 ----- 0.429 0.646 ----- 0.064 RESID 139 (T): -0.611 -0.158 0.020 0.956 0.247 0.487 RESID 140 (K): -0.228 0.323 1.187 -0.043 1.741 0.240 RESID 141 (V): 2.260 -0.095 -0.346 0.902 ----- -0.097 RESID 142 (I): -2.980 -0.224 0.006 1.766 ----- 0.160 RESID 143 (Q): 1.662 -0.056 0.615 1.049 0.381 0.536 RESID 144 (N): -5.232 -0.405 -0.720 1.379 -0.757 -1.208 RESID 145 (I): -12.598 0.300 -0.066 2.184 -1.704 -0.634 RESID 146 (K): -0.489 -0.094 0.337 1.554 -1.212 0.004 RESID 147 (D): 1.929 -0.426 0.158 1.586 1.561 0.014 RESID 148 (D): 6.050 0.245 -0.018 -0.955 0.299 0.137 RESID 149 (R): 0.245 0.057 -0.046 -0.632 ----- 1.395 RESID 150 (T): -7.861 0.705 0.624 -3.771 2.137 0.522 RESID 151 (N): 1.442 0.014 0.136 1.383 0.082 0.121 RESID 152 (T): -4.859 -0.023 0.946 -1.546 -0.422 0.204 RESID 153 (W): 0.569 -0.190 ----- 1.946 ----- 0.415 RESID 154 (F): 0.912 0.178 0.839 2.537 ----- -0.826 RESID 155 (V): 5.897 0.241 1.766 1.069 ----- 0.037 RESID 156 (A): -0.988 0.083 -0.804 -0.431 -0.214 0.093 RESID 157 (H): -0.254 0.359 -2.567 0.305 -2.341 -0.384 RESID 158 (G): -1.629 ----- 0.307 1.310 ----- -0.029 RESID 159 (F): -3.748 0.002 -0.415 0.178 1.590 -0.278 RESID 160 (K): -4.867 0.212 0.795 -1.027 0.138 0.543 RESID 161 (V): 0.399 -0.263 1.086 1.660 -0.632 -0.186 RESID 162 (A): -0.273 -0.109 1.236 1.187 0.724 0.686 RESID 163 (E): -2.359 -0.112 -0.494 -0.744 -1.683 -0.324 RESID 164 (L): 2.324 0.274 2.124 -0.559 -0.121 -0.991 RESID 165 (N): 0.840 -0.235 2.550 0.094 -0.223 0.007 RESID 166 (D): -5.122 -0.051 1.163 -0.575 -1.411 -0.183 RESID 167 (V): -1.975 -0.194 -0.147 1.774 -1.622 -0.456 RESID 168 (T): 2.186 0.049 -1.272 -0.198 1.222 -0.021 RESID 169 (L): -3.314 -0.169 0.793 0.591 1.049 -0.688 RESID 170 (E): -3.732 -0.015 0.463 0.315 0.073 -0.170 RESID 171 (K): 0.805 0.017 -0.298 0.570 ----- 0.319 RESID 172 (L): -2.175 -0.208 -0.572 1.197 0.874 -0.425 RESID 173 (A): -2.394 -0.155 0.401 0.207 0.561 0.322 RESID 174 (T): -0.195 -0.147 -0.390 1.631 0.575 -0.102 RESID 175 (V): -2.901 0.224 0.174 -0.969 0.329 -0.602 RESID 176 (V): -0.592 -0.192 0.520 1.904 -0.816 -0.160 RESID 177 (N): -1.311 -0.025 0.847 0.812 0.482 0.042 RESID 178 (E): -1.433 -0.113 -0.764 0.133 0.016 0.156 RESID 179 (L): -0.091 0.305 -1.166 0.347 0.967 -0.470 RESID 180 (V): -3.900 -0.193 -0.374 2.027 0.029 0.140 RESID 181 (S): -2.848 0.080 -0.492 -0.807 1.089 -0.329 RESID 182 (H): 1.591 -0.415 2.447 2.386 1.635 -0.334 RESID 183 (K): 0.205 0.033 1.133 -0.506 -0.147 0.151 RESID 184 (D): 3.993 0.269 0.268 1.473 0.584 3.057 RESID 185 (M): 2.190 -0.070 0.140 0.677 2.011 -0.658 RESID 186 (I): -0.695 0.340 0.188 -0.766 ----- -0.136 RESID 187 (Y): -1.941 -0.018 1.233 0.138 6.955 -0.074 RESID 188 (I): -1.371 -0.169 -0.456 3.084 -0.230 -0.337 RESID 189 (N): -0.010 0.007 1.805 0.070 -0.184 0.200 RESID 190 (D): -1.191 0.098 0.803 0.102 0.347 0.088 RESID 191 (A): 0.598 -0.018 0.612 0.128 0.357 -0.054 RESID 192 (M): -3.307 0.278 0.487 -2.095 ----- 0.303 RESID 193 (K): 1.356 0.144 -0.884 0.246 0.672 -0.594 RESID 194 (Q): -2.261 0.171 -1.128 -0.553 0.807 -0.031 RESID 195 (N): -0.604 0.515 -1.335 -0.974 ----- -0.012 RESID 196 (V): 4.856 -0.180 ----- -0.781 ----- -0.423 RESID 197 (D): -0.053 -0.090 -1.234 -1.429 0.021 -0.130 RESID 198 (K): -2.783 0.052 -1.699 -1.403 0.677 0.229 RESID 199 (W): 1.153 0.235 -1.492 -1.575 1.299 -0.743 RESID 200 (T): 0.996 0.395 -0.680 -3.564 2.541 -0.435 RESID 201 (K): 0.725 -0.057 -0.096 -0.848 0.595 0.452 RESID 202 (E): -0.234 0.068 0.244 -0.435 -0.014 -0.022 RESID 203 (E): 1.680 0.018 -0.796 -0.493 0.430 -0.423 RESID 204 (S): -0.912 -0.098 0.034 -0.750 1.458 -0.175 RESID 205 (E): 0.195 -0.022 -0.748 -0.522 -0.011 -0.532 RESID 206 (R): 1.403 -0.108 -0.382 0.255 0.301 -0.506 RESID 207 (L): -1.964 -0.138 0.937 -0.031 0.113 -0.225 RESID 208 (A): 0.670 0.019 -0.003 -0.293 0.517 -0.423 RESID 209 (M): -1.622 0.139 -0.246 -1.148 -0.040 0.090 RESID 210 (M): 0.421 0.021 -0.812 -1.644 0.276 -0.430 RESID 211 (A): 0.720 0.068 -0.642 -0.836 0.868 -0.126 RESID 212 (E): -0.053 0.110 -0.867 -0.900 0.646 -0.095 RESID 213 (Q): 1.124 0.108 0.127 -0.655 -0.491 0.107 RESID 214 (G): 1.254 ----- 1.901 1.430 ----- -0.215 RESID 215 (I): -0.008 -0.363 2.253 1.904 -0.788 -0.137 RESID 216 (S): -3.284 -0.135 0.418 0.690 -0.690 -0.321 RESID 217 (G): 0.724 ----- 0.715 0.681 ----- 0.305 RESID 218 (A): 0.966 0.238 1.197 0.226 0.880 -0.178 RESID 219 (K): -2.309 -0.176 0.863 0.707 -3.206 -0.212 RESID 220 (G): -1.803 ----- 1.179 1.023 ----- 0.047 RESID 221 (K): -3.475 -0.165 0.695 0.759 -0.871 -0.113 RESID 222 (K): -1.974 -0.037 -1.272 0.462 0.926 -0.127 DATA CS_STAT_INFO N RMS: 2.708 ppm Count: 218 Average Difference: 0.477 +/- 2.672 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 227 Average Difference: 0.050 +/- 0.285 ppm DATA CS_STAT_INFO C RMS: 0.967 ppm Count: 207 Average Difference: -0.154 +/- 0.957 ppm DATA CS_STAT_INFO CA RMS: 1.212 ppm Count: 213 Average Difference: -0.427 +/- 1.137 ppm DATA CS_STAT_INFO CB RMS: 1.389 ppm Count: 175 Average Difference: -0.245 +/- 1.371 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 218 Average Difference: -0.005 +/- 0.509 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.245 4.245 5.247 -1.002 RESID 2 (S): CA 58.820 58.820 57.648 1.172 RESID 2 (S): CB 64.100 64.100 65.154 -1.054 RESID 3 (G): N 110.620 110.620 109.854 0.766 RESID 3 (G): C 174.320 174.320 173.234 1.086 RESID 3 (G): CA 45.560 45.560 44.729 0.831 RESID 3 (G): H 8.380 8.380 8.237 0.143 RESID 4 (I): N 119.570 119.570 121.833 -2.263 RESID 4 (I): HA 4.129 4.129 4.224 -0.095 RESID 4 (I): C 176.560 176.560 175.183 1.377 RESID 4 (I): CA 61.650 61.650 61.182 0.468 RESID 4 (I): CB 38.820 38.820 38.791 0.029 RESID 4 (I): H 7.943 7.943 8.176 -0.233 RESID 5 (E): N 124.160 124.160 126.960 -2.800 RESID 5 (E): HA 4.244 4.244 4.452 -0.208 RESID 5 (E): C 177.130 177.130 176.269 0.861 RESID 5 (E): CA 57.330 57.330 56.257 1.073 RESID 5 (E): CB 33.380 33.380 30.482 2.898 RESID 5 (E): H 8.528 8.528 8.628 -0.100 RESID 6 (G): N 109.710 109.710 113.705 -3.995 RESID 6 (G): C 173.890 173.890 173.808 0.082 RESID 6 (G): CA 45.600 45.600 45.027 0.573 RESID 6 (G): H 8.327 8.327 8.670 -0.343 RESID 7 (C): N 120.930 120.930 122.484 -1.554 RESID 7 (C): H 8.611 8.611 8.612 -0.001 RESID 8 (T): N 115.240 115.240 123.510 -8.270 RESID 8 (T): HA 4.344 4.344 4.298 0.046 RESID 8 (T): H 8.341 8.341 8.282 0.059 RESID 9 (E): N 122.780 122.780 127.249 -4.469 RESID 9 (E): H 8.446 8.446 8.613 -0.167 RESID 10 (D): N 120.950 120.950 125.678 -4.728 RESID 10 (D): HA 4.544 4.544 4.785 -0.241 RESID 10 (D): H 8.168 8.168 8.600 -0.432 RESID 11 (E): N 121.130 121.130 123.157 -2.027 RESID 11 (E): HA 4.209 4.209 4.315 -0.106 RESID 11 (E): H 8.225 8.225 8.746 -0.521 RESID 12 (K): N 121.960 121.960 118.221 3.739 RESID 12 (K): HA 4.282 4.282 4.011 0.271 RESID 12 (K): C 176.830 176.830 175.842 0.988 RESID 12 (K): H 8.236 8.236 7.769 0.467 RESID 13 (R): N 122.180 122.180 122.792 -0.612 RESID 13 (R): HA 4.323 4.323 4.667 -0.344 RESID 13 (R): C 176.190 176.190 175.142 1.048 RESID 13 (R): CA 56.560 56.560 55.372 1.188 RESID 13 (R): CB 31.320 31.320 29.457 1.863 RESID 13 (R): H 8.206 8.206 8.530 -0.324 RESID 14 (D): N 121.150 121.150 124.415 -3.265 RESID 14 (D): HA 4.620 4.620 4.498 0.122 RESID 14 (D): C 176.260 176.260 175.510 0.750 RESID 14 (D): CA 54.670 54.670 54.765 -0.095 RESID 14 (D): CB 41.380 41.380 40.617 0.763 RESID 14 (D): H 8.316 8.316 8.727 -0.411 RESID 15 (S): N 115.650 115.650 114.304 1.346 RESID 15 (S): HA 4.432 4.432 4.269 0.163 RESID 15 (S): C 174.600 174.600 173.636 0.964 RESID 15 (S): CA 58.780 58.780 58.392 0.388 RESID 15 (S): CB 64.020 64.020 62.669 1.351 RESID 15 (S): H 8.138 8.138 7.867 0.271 RESID 16 (V): N 121.790 121.790 124.204 -2.414 RESID 16 (V): HA 4.093 4.093 4.180 -0.087 RESID 16 (V): C 176.210 176.210 175.510 0.700 RESID 16 (V): CA 62.720 62.720 62.343 0.377 RESID 16 (V): H 8.058 8.058 8.059 -0.001 RESID 17 (V): N 123.660 123.660 128.949 -5.289 RESID 17 (V): HA 4.065 4.065 4.361 -0.296 RESID 17 (V): C 176.130 176.130 174.863 1.267 RESID 17 (V): CA 62.590 62.590 61.788 0.803 RESID 17 (V): CB 32.900 32.900 31.968 0.932 RESID 17 (V): H 8.090 8.090 8.559 -0.469 RESID 18 (E): N 125.070 125.070 128.363 -3.293 RESID 18 (E): HA 4.245 4.245 4.517 -0.272 RESID 18 (E): C 176.960 176.960 175.766 1.194 RESID 18 (E): CA 56.940 56.940 55.624 1.316 RESID 18 (E): CB 30.450 30.450 29.465 0.985 RESID 18 (E): H 8.397 8.397 8.562 -0.165 RESID 19 (G): N 110.370 110.370 111.956 -1.586 RESID 19 (G): C 174.020 174.020 173.499 0.521 RESID 19 (G): CA 45.520 45.520 45.461 0.059 RESID 19 (G): H 8.353 8.353 8.289 0.064 RESID 20 (A): N 123.490 123.490 125.474 -1.984 RESID 20 (A): HA 4.294 4.294 4.479 -0.185 RESID 20 (A): C 177.730 177.730 177.045 0.685 RESID 20 (A): CA 52.880 52.880 51.751 1.129 RESID 20 (A): CB 19.710 19.710 17.784 1.926 RESID 20 (A): H 8.046 8.046 8.002 0.044 RESID 21 (T): N 112.200 112.200 116.098 -3.898 RESID 21 (T): HA 4.266 4.266 4.467 -0.201 RESID 21 (T): C 174.470 174.470 174.712 -0.242 RESID 21 (T): CA 61.900 61.900 60.418 1.482 RESID 21 (T): CB 69.940 69.940 70.269 -0.329 RESID 21 (T): H 7.939 7.939 7.754 0.185 RESID 22 (S): N 117.710 117.710 119.765 -2.055 RESID 22 (S): HA 4.461 4.461 4.504 -0.043 RESID 22 (S): C 174.740 174.740 174.434 0.306 RESID 22 (S): CA 58.310 58.310 58.214 0.096 RESID 22 (S): CB 64.330 64.330 62.440 1.890 RESID 22 (S): H 8.122 8.122 8.334 -0.212 RESID 23 (V): N 120.800 120.800 121.301 -0.501 RESID 23 (V): HA 4.072 4.072 4.143 -0.071 RESID 23 (V): C 175.890 175.890 175.709 0.181 RESID 23 (V): CA 62.890 62.890 62.013 0.877 RESID 23 (V): CB 32.820 32.820 31.225 1.595 RESID 23 (V): H 8.099 8.099 7.994 0.105 RESID 24 (E): N 123.090 123.090 126.268 -3.178 RESID 24 (E): HA 4.201 4.201 3.894 0.307 RESID 24 (E): C 175.940 175.940 175.034 0.906 RESID 24 (E): CA 56.560 56.560 56.500 0.060 RESID 24 (E): CB 30.530 30.530 29.496 1.034 RESID 24 (E): H 8.294 8.294 8.328 -0.034 RESID 25 (A): N 124.300 124.300 125.549 -1.249 RESID 25 (A): HA 4.303 4.303 4.404 -0.101 RESID 25 (A): C 177.580 177.580 177.147 0.433 RESID 25 (A): CA 52.320 52.320 51.591 0.729 RESID 25 (A): CB 19.870 19.870 20.308 -0.438 RESID 25 (A): H 7.887 7.887 8.280 -0.393 RESID 26 (S): N 118.630 118.630 113.894 4.736 RESID 26 (S): HA 4.403 4.403 4.323 0.080 RESID 26 (S): C 174.930 174.930 175.831 -0.901 RESID 26 (S): CA 57.540 57.540 58.420 -0.880 RESID 26 (S): CB 65.360 65.360 63.841 1.519 RESID 26 (S): H 8.614 8.614 8.611 0.003 RESID 27 (L): N 123.760 123.760 121.264 2.496 RESID 27 (L): HA 4.193 4.193 4.155 0.038 RESID 27 (L): C 177.730 177.730 178.538 -0.808 RESID 27 (L): CA 58.480 58.480 56.509 1.971 RESID 27 (L): CB 39.990 39.990 39.982 0.008 RESID 27 (L): H 9.040 9.040 8.266 0.774 RESID 28 (K): N 117.640 117.640 120.608 -2.968 RESID 28 (K): HA 3.290 3.290 3.534 -0.244 RESID 28 (K): C 178.000 178.000 178.200 -0.200 RESID 28 (K): CA 60.920 60.920 58.924 1.996 RESID 28 (K): CB 32.300 32.300 31.444 0.856 RESID 28 (K): H 7.465 7.465 7.290 0.175 RESID 29 (E): N 118.120 118.120 118.574 -0.454 RESID 29 (E): HA 4.013 4.013 4.273 -0.260 RESID 29 (E): C 180.120 180.120 179.289 0.831 RESID 29 (E): CA 59.510 59.510 59.662 -0.152 RESID 29 (E): H 7.496 7.496 8.509 -1.013 RESID 30 (Q): N 120.700 120.700 120.017 0.683 RESID 30 (Q): HA 4.016 4.016 4.144 -0.128 RESID 30 (Q): C 178.150 178.150 178.393 -0.243 RESID 30 (Q): CA 60.060 60.060 58.701 1.359 RESID 30 (Q): CB 29.270 29.270 28.305 0.965 RESID 30 (Q): H 8.619 8.619 7.901 0.718 RESID 31 (I): N 118.240 118.240 120.740 -2.500 RESID 31 (I): HA 3.789 3.789 3.731 0.058 RESID 31 (I): C 177.900 177.900 178.027 -0.127 RESID 31 (I): CA 65.240 65.240 65.825 -0.585 RESID 31 (I): CB 30.610 30.610 37.774 -7.164 RESID 31 (I): H 8.556 8.556 8.059 0.497 RESID 32 (D): N 119.490 119.490 120.249 -0.759 RESID 32 (D): HA 4.289 4.289 4.411 -0.122 RESID 32 (D): C 178.490 178.490 178.621 -0.131 RESID 32 (D): CA 58.140 58.140 57.821 0.319 RESID 32 (D): CB 41.270 41.270 40.349 0.921 RESID 32 (D): H 8.392 8.392 8.426 -0.034 RESID 33 (W): N 121.060 121.060 122.564 -1.504 RESID 33 (W): HA 4.116 4.116 4.403 -0.287 RESID 33 (W): C 179.730 179.730 178.150 1.580 RESID 33 (W): CA 63.100 63.100 61.065 2.035 RESID 33 (W): H 8.323 8.323 7.929 0.394 RESID 34 (L): N 120.790 120.790 122.337 -1.547 RESID 34 (L): HA 3.808 3.808 4.212 -0.404 RESID 34 (L): C 179.240 179.240 178.982 0.258 RESID 34 (L): CA 58.910 58.910 58.167 0.743 RESID 34 (L): H 9.039 9.039 8.245 0.794 RESID 35 (A): N 119.500 119.500 121.250 -1.750 RESID 35 (A): HA 4.336 4.336 4.346 -0.010 RESID 35 (A): C 180.670 180.670 180.016 0.654 RESID 35 (A): CA 55.740 55.740 54.968 0.773 RESID 35 (A): CB 18.760 18.760 18.876 -0.116 RESID 35 (A): H 8.745 8.745 8.539 0.206 RESID 36 (E): N 117.270 117.270 116.786 0.484 RESID 36 (E): HA 4.302 4.302 4.121 0.181 RESID 36 (E): C 177.540 177.540 178.006 -0.466 RESID 36 (E): CA 58.870 58.870 57.991 0.879 RESID 36 (E): CB 29.660 29.660 29.706 -0.046 RESID 36 (E): H 7.833 7.833 8.050 -0.217 RESID 37 (R): N 117.340 117.340 118.743 -1.403 RESID 37 (R): HA 4.355 4.355 3.943 0.412 RESID 37 (R): C 177.190 177.190 178.252 -1.062 RESID 37 (R): CA 57.370 57.370 57.489 -0.119 RESID 37 (R): CB 29.980 29.980 29.978 0.002 RESID 37 (R): H 7.439 7.439 7.747 -0.308 RESID 38 (Y): N 115.590 115.590 119.584 -3.994 RESID 38 (Y): HA 4.557 4.557 4.400 0.157 RESID 38 (Y): C 174.530 174.530 175.928 -1.398 RESID 38 (Y): CA 58.870 58.870 59.635 -0.765 RESID 38 (Y): CB 39.850 39.850 39.164 0.686 RESID 38 (Y): H 7.387 7.387 7.896 -0.509 RESID 39 (S): N 111.080 111.080 114.460 -3.380 RESID 39 (S): HA 4.688 4.688 4.712 -0.024 RESID 39 (S): C 173.630 173.630 173.025 0.605 RESID 39 (S): CA 56.980 56.980 56.877 0.103 RESID 39 (S): CB 64.180 64.180 62.492 1.688 RESID 39 (S): H 7.866 7.866 7.426 0.440 RESID 40 (A): N 124.560 124.560 124.189 0.371 RESID 40 (A): HA 4.068 4.068 4.485 -0.417 RESID 40 (A): C 175.320 175.320 175.094 0.226 RESID 40 (A): CA 52.830 52.830 50.787 2.043 RESID 40 (A): CB 19.710 19.710 21.190 -1.480 RESID 40 (A): H 6.600 6.600 7.164 -0.564 RESID 41 (D): N 117.360 117.360 121.722 -4.362 RESID 41 (D): HA 4.343 4.343 4.598 -0.255 RESID 41 (D): C 177.450 177.450 175.314 2.136 RESID 41 (D): CA 52.700 52.700 53.371 -0.671 RESID 41 (D): CB 40.330 40.330 42.652 -2.322 RESID 41 (D): H 7.983 7.983 8.470 -0.487 RESID 42 (L): N 126.760 126.760 115.764 10.996 RESID 42 (L): HA 4.357 4.357 4.858 -0.501 RESID 42 (L): C 178.110 178.110 177.632 0.478 RESID 42 (L): CA 54.290 54.290 54.130 0.160 RESID 42 (L): CB 41.120 41.120 41.531 -0.411 RESID 42 (L): H 8.930 8.930 8.368 0.562 RESID 43 (T): N 116.560 116.560 117.727 -1.167 RESID 43 (T): HA 3.787 3.787 4.189 -0.402 RESID 43 (T): C 175.430 175.430 175.489 -0.059 RESID 43 (T): CA 66.570 66.570 65.784 0.786 RESID 43 (T): CB 69.230 69.230 69.038 0.192 RESID 43 (T): H 8.338 8.338 8.601 -0.263 RESID 44 (N): N 117.490 117.490 116.305 1.185 RESID 44 (N): HA 4.736 4.736 4.639 0.097 RESID 44 (N): C 174.620 174.620 174.616 0.004 RESID 44 (N): CA 53.480 53.480 53.776 -0.296 RESID 44 (N): CB 38.590 38.590 38.615 -0.025 RESID 44 (N): H 8.511 8.511 8.578 -0.067 RESID 45 (K): N 119.040 119.040 121.195 -2.155 RESID 45 (K): HA 4.433 4.433 4.425 0.008 RESID 45 (K): C 175.320 175.320 175.370 -0.050 RESID 45 (K): CA 54.720 54.720 55.619 -0.899 RESID 45 (K): CB 33.850 33.850 32.861 0.989 RESID 45 (K): H 7.494 7.494 7.240 0.254 RESID 46 (D): N 122.020 122.020 125.370 -3.350 RESID 46 (D): HA 4.688 4.688 4.746 -0.058 RESID 46 (D): C 177.200 177.200 176.123 1.077 RESID 46 (D): CA 53.050 53.050 54.327 -1.277 RESID 46 (D): CB 40.250 40.250 41.927 -1.677 RESID 46 (D): H 8.480 8.480 8.771 -0.291 RESID 47 (T): N 116.770 116.770 115.676 1.094 RESID 47 (T): HA 2.443 2.443 4.613 -2.170 RESID 47 (T): CA 61.430 61.430 60.534 0.896 RESID 47 (T): CB 68.990 68.990 67.888 1.102 RESID 47 (T): H 8.032 8.032 8.331 -0.299 RESID 48 (S): N 119.890 119.890 120.943 -1.053 RESID 48 (S): HA 4.071 4.071 4.623 -0.552 RESID 48 (S): CA 57.450 57.450 57.998 -0.548 RESID 48 (S): H 8.280 8.280 8.259 0.021 RESID 49 (K): N 119.290 119.290 123.329 -4.039 RESID 49 (K): HA 4.587 4.587 4.106 0.481 RESID 49 (K): C 177.220 177.220 175.493 1.727 RESID 49 (K): CA 55.400 55.400 56.639 -1.239 RESID 49 (K): CB 31.800 31.800 31.274 0.526 RESID 49 (K): H 7.906 7.906 8.636 -0.730 RESID 50 (W): N 121.730 121.730 121.076 0.654 RESID 50 (W): HA 4.693 4.693 4.663 0.030 RESID 50 (W): C 175.250 175.250 176.793 -1.543 RESID 50 (W): CA 56.600 56.600 56.805 -0.205 RESID 50 (W): CB 28.320 28.320 29.070 -0.750 RESID 50 (W): H 7.753 7.753 8.401 -0.648 RESID 51 (N): N 126.500 126.500 127.062 -0.562 RESID 51 (N): HA 5.095 5.095 5.303 -0.208 RESID 51 (N): C 175.900 175.900 175.519 0.381 RESID 51 (N): CA 52.410 52.410 52.766 -0.356 RESID 51 (N): CB 36.380 36.380 38.347 -1.967 RESID 51 (N): H 8.963 8.963 8.797 0.166 RESID 52 (T): N 118.050 118.050 117.018 1.032 RESID 52 (T): HA 4.214 4.214 4.127 0.087 RESID 52 (T): C 174.910 174.910 175.590 -0.680 RESID 52 (T): CA 69.130 69.130 66.081 3.049 RESID 52 (T): CB 68.360 68.360 69.255 -0.895 RESID 52 (T): H 7.685 7.685 7.961 -0.276 RESID 53 (D): N 122.020 122.020 120.512 1.508 RESID 53 (D): HA 4.248 4.248 4.333 -0.085 RESID 53 (D): C 178.620 178.620 177.826 0.794 RESID 53 (D): CA 58.480 58.480 57.304 1.176 RESID 53 (D): CB 40.090 40.090 40.283 -0.193 RESID 53 (D): H 8.916 8.916 8.482 0.434 RESID 54 (E): N 118.130 118.130 120.345 -2.215 RESID 54 (E): HA 3.909 3.909 4.017 -0.108 RESID 54 (E): C 179.260 179.260 178.060 1.200 RESID 54 (E): CA 59.590 59.590 59.540 0.050 RESID 54 (E): CB 30.060 30.060 29.293 0.767 RESID 54 (E): H 7.753 7.753 8.377 -0.624 RESID 55 (K): N 119.200 119.200 119.916 -0.716 RESID 55 (K): HA 4.256 4.256 4.129 0.127 RESID 55 (K): C 179.390 179.390 178.955 0.435 RESID 55 (K): CA 57.920 57.920 58.851 -0.931 RESID 55 (K): CB 31.400 31.400 32.131 -0.731 RESID 55 (K): H 8.090 8.090 7.447 0.643 RESID 56 (V): N 116.800 116.800 115.904 0.896 RESID 56 (V): HA 3.735 3.735 3.949 -0.214 RESID 56 (V): C 177.770 177.770 177.553 0.217 RESID 56 (V): CA 65.240 65.240 65.583 -0.343 RESID 56 (V): CB 31.160 31.160 31.228 -0.068 RESID 56 (V): H 8.377 8.377 7.868 0.509 RESID 57 (K): N 125.540 125.540 121.298 4.242 RESID 57 (K): HA 4.054 4.054 4.221 -0.167 RESID 57 (K): C 178.370 178.370 178.213 0.157 RESID 57 (K): CA 59.890 59.890 59.924 -0.034 RESID 57 (K): CB 32.660 32.660 32.218 0.442 RESID 57 (K): H 8.070 8.070 7.919 0.151 RESID 58 (E): N 116.720 116.720 117.965 -1.245 RESID 58 (E): HA 4.052 4.052 4.181 -0.129 RESID 58 (E): C 177.170 177.170 178.457 -1.287 RESID 58 (E): CA 59.380 59.380 58.718 0.662 RESID 58 (E): CB 30.060 30.060 29.604 0.456 RESID 58 (E): H 7.511 7.511 7.557 -0.046 RESID 59 (L): N 115.750 115.750 117.511 -1.761 RESID 59 (L): HA 4.556 4.556 4.198 0.358 RESID 59 (L): C 177.370 177.370 177.731 -0.361 RESID 59 (L): CA 56.430 56.430 57.428 -0.998 RESID 59 (L): CB 44.990 44.990 43.032 1.958 RESID 59 (L): H 7.372 7.372 7.912 -0.540 RESID 60 (L): N 114.170 114.170 112.913 1.257 RESID 60 (L): HA 4.542 4.542 4.461 0.081 RESID 60 (L): C 177.110 177.110 175.431 1.679 RESID 60 (L): CA 54.120 54.120 53.781 0.339 RESID 60 (L): CB 45.220 45.220 43.554 1.666 RESID 60 (L): H 7.969 7.969 8.116 -0.147 RESID 61 (N): N 121.520 121.520 117.028 4.492 RESID 61 (N): HA 4.396 4.396 4.545 -0.149 RESID 61 (N): C 176.230 176.230 176.511 -0.281 RESID 61 (N): CA 55.060 55.060 54.085 0.975 RESID 61 (N): CB 38.110 38.110 37.426 0.684 RESID 61 (N): H 8.829 8.829 7.884 0.945 RESID 62 (E): N 123.980 123.980 122.684 1.296 RESID 62 (E): HA 4.252 4.252 4.065 0.187 RESID 62 (E): C 177.770 177.770 178.208 -0.438 RESID 62 (E): CA 59.510 59.510 59.334 0.176 RESID 62 (E): CB 28.400 28.400 29.088 -0.688 RESID 62 (E): H 9.516 9.516 8.877 0.639 RESID 63 (K): N 118.120 118.120 117.350 0.770 RESID 63 (K): HA 4.421 4.421 4.248 0.173 RESID 63 (K): C 176.470 176.470 176.959 -0.489 RESID 63 (K): CA 57.240 57.240 57.689 -0.449 RESID 63 (K): CB 31.950 31.950 32.800 -0.850 RESID 63 (K): H 7.821 7.821 8.037 -0.216 RESID 64 (A): N 119.880 119.880 119.847 0.033 RESID 64 (A): HA 3.947 3.947 4.697 -0.750 RESID 64 (A): C 176.280 176.280 176.543 -0.263 RESID 64 (A): CA 53.130 53.130 51.328 1.802 RESID 64 (A): CB 20.980 20.980 20.193 0.787 RESID 64 (A): H 7.764 7.764 7.715 0.049 RESID 65 (V): N 116.870 116.870 120.074 -3.204 RESID 65 (V): HA 3.733 3.733 3.960 -0.227 RESID 65 (V): C 178.430 178.430 176.417 2.013 RESID 65 (V): CA 64.980 64.980 62.440 2.540 RESID 65 (V): CB 31.640 31.640 32.901 -1.261 RESID 65 (V): H 6.925 6.925 7.178 -0.253 RESID 66 (G): N 119.750 119.750 114.140 5.610 RESID 66 (G): CA 46.420 46.420 45.441 0.979 RESID 66 (G): H 9.513 9.513 8.718 0.795 RESID 67 (I): N 121.870 121.870 120.065 1.805 RESID 67 (I): HA 3.993 3.993 3.935 0.058 RESID 67 (I): C 176.960 176.960 176.488 0.472 RESID 67 (I): CA 61.990 61.990 62.869 -0.879 RESID 67 (I): H 8.067 8.067 8.057 0.010 RESID 68 (E): N 125.190 125.190 119.519 5.671 RESID 68 (E): HA 3.700 3.700 4.120 -0.420 RESID 68 (E): C 178.240 178.240 178.370 -0.130 RESID 68 (E): CA 61.730 61.730 60.051 1.679 RESID 68 (E): CB 30.060 30.060 27.968 2.092 RESID 68 (E): H 9.761 9.761 8.680 1.081 RESID 69 (S): N 111.880 111.880 116.397 -4.517 RESID 69 (S): HA 4.170 4.170 4.341 -0.171 RESID 69 (S): C 177.070 177.070 176.881 0.189 RESID 69 (S): CA 62.260 62.260 61.596 0.663 RESID 69 (S): CB 63.030 63.030 62.407 0.623 RESID 69 (S): H 8.038 8.038 8.447 -0.409 RESID 70 (R): N 121.310 121.310 123.425 -2.115 RESID 70 (R): HA 4.176 4.176 4.169 0.007 RESID 70 (R): C 178.090 178.090 178.584 -0.494 RESID 70 (R): CA 59.660 59.660 58.631 1.029 RESID 70 (R): H 7.245 7.245 7.580 -0.335 RESID 71 (L): N 117.950 117.950 120.303 -2.353 RESID 71 (L): HA 3.925 3.925 3.943 -0.018 RESID 71 (L): C 179.860 179.860 178.586 1.274 RESID 71 (L): CA 58.850 58.850 58.153 0.697 RESID 71 (L): CB 40.720 40.720 41.665 -0.945 RESID 71 (L): H 8.484 8.484 8.591 -0.107 RESID 72 (L): N 119.480 119.480 120.139 -0.659 RESID 72 (L): HA 3.997 3.997 4.047 -0.050 RESID 72 (L): C 179.330 179.330 178.821 0.509 RESID 72 (L): CA 58.180 58.180 58.565 -0.385 RESID 72 (L): CB 41.840 41.840 41.017 0.823 RESID 72 (L): H 8.455 8.455 8.344 0.111 RESID 73 (A): N 123.470 123.470 121.716 1.754 RESID 73 (A): HA 4.161 4.161 4.007 0.154 RESID 73 (A): C 180.980 180.980 179.870 1.110 RESID 73 (A): CA 55.750 55.750 55.066 0.684 RESID 73 (A): CB 18.480 18.480 18.239 0.241 RESID 73 (A): H 7.649 7.649 7.820 -0.171 RESID 74 (I): N 118.760 118.760 118.711 0.049 RESID 74 (I): HA 3.294 3.294 3.830 -0.536 RESID 74 (I): C 179.130 179.130 177.792 1.338 RESID 74 (I): CA 63.890 63.890 65.082 -1.192 RESID 74 (I): H 7.796 7.796 8.335 -0.539 RESID 75 (A): N 127.070 127.070 123.480 3.590 RESID 75 (A): HA 3.838 3.838 4.005 -0.167 RESID 75 (A): C 178.840 178.840 178.997 -0.157 RESID 75 (A): CA 56.020 56.020 55.385 0.635 RESID 75 (A): CB 19.090 19.090 18.426 0.664 RESID 75 (A): H 8.895 8.895 8.627 0.268 RESID 76 (K): N 120.200 120.200 117.522 2.678 RESID 76 (K): HA 2.765 2.765 3.400 -0.635 RESID 76 (K): C 179.440 179.440 178.728 0.712 RESID 76 (K): CA 60.250 60.250 58.887 1.363 RESID 76 (K): CB 32.530 32.530 31.550 0.980 RESID 76 (K): H 8.150 8.150 8.010 0.140 RESID 77 (E): N 118.400 118.400 120.561 -2.161 RESID 77 (E): HA 4.310 4.310 4.125 0.185 RESID 77 (E): C 178.960 178.960 179.173 -0.213 RESID 77 (E): CA 58.220 58.220 59.305 -1.085 RESID 77 (E): H 7.547 7.547 7.721 -0.174 RESID 78 (F): N 118.020 118.020 118.857 -0.837 RESID 78 (F): HA 4.171 4.171 4.345 -0.174 RESID 78 (F): C 175.570 175.570 178.030 -2.460 RESID 78 (F): H 8.460 8.460 8.822 -0.362 RESID 79 (H): N 122.700 122.700 121.147 1.553 RESID 79 (H): HA 4.131 4.131 4.277 -0.146 RESID 79 (H): CA 61.720 61.720 60.517 1.203 RESID 79 (H): H 8.349 8.349 8.922 -0.573 RESID 80 (K): N 120.920 120.920 118.647 2.273 RESID 80 (K): HA 4.146 4.146 4.159 -0.013 RESID 80 (K): C 179.530 179.530 178.330 1.200 RESID 80 (K): CA 60.480 60.480 58.501 1.979 RESID 80 (K): CB 31.070 31.070 31.971 -0.902 RESID 80 (K): H 8.256 8.256 8.294 -0.038 RESID 81 (L): N 120.720 120.720 118.334 2.386 RESID 81 (L): HA 3.949 3.949 4.210 -0.261 RESID 81 (L): C 177.830 177.830 178.332 -0.502 RESID 81 (L): CA 58.980 58.980 57.371 1.609 RESID 81 (L): CB 41.280 41.280 42.277 -0.997 RESID 81 (L): H 8.337 8.337 7.771 0.566 RESID 82 (K): N 120.620 120.620 117.254 3.366 RESID 82 (K): C 177.190 177.190 179.080 -1.890 RESID 82 (K): CA 60.890 60.890 58.085 2.805 RESID 82 (K): CB 35.030 35.030 32.916 2.114 RESID 82 (K): H 8.349 8.349 8.460 -0.111 RESID 83 (S): N 113.010 113.010 115.731 -2.721 RESID 83 (S): HA 3.959 3.959 4.212 -0.253 RESID 83 (S): C 175.150 175.150 176.485 -1.335 RESID 83 (S): CA 60.920 60.920 61.902 -0.982 RESID 83 (S): CB 63.390 63.390 62.262 1.128 RESID 83 (S): H 8.335 8.335 8.411 -0.076 RESID 84 (V): N 120.960 120.960 121.511 -0.551 RESID 84 (V): HA 3.851 3.851 3.871 -0.020 RESID 84 (V): C 178.670 178.670 176.720 1.950 RESID 84 (V): CA 65.280 65.280 64.818 0.462 RESID 84 (V): H 7.762 7.762 7.732 0.030 RESID 85 (L): N 118.800 118.800 116.100 2.700 RESID 85 (L): HA 4.038 4.038 4.327 -0.289 RESID 85 (L): C 177.110 177.110 176.567 0.543 RESID 85 (L): CA 58.480 58.480 55.942 2.538 RESID 85 (L): CB 45.770 45.770 42.274 3.496 RESID 85 (L): H 8.195 8.195 7.319 0.876 RESID 86 (C): N 115.230 115.230 117.788 -2.558 RESID 86 (C): HA 5.066 5.066 5.522 -0.456 RESID 86 (C): C 174.420 174.420 174.469 -0.049 RESID 86 (C): CA 58.950 58.950 58.219 0.731 RESID 86 (C): CB 30.140 30.140 30.133 0.007 RESID 86 (C): H 8.461 8.461 8.069 0.392 RESID 87 (T): N 116.950 116.950 119.257 -2.307 RESID 87 (T): HA 3.916 3.916 4.341 -0.425 RESID 87 (T): C 175.890 175.890 175.650 0.240 RESID 87 (T): CA 62.800 62.800 64.007 -1.207 RESID 87 (T): CB 69.470 69.470 69.624 -0.154 RESID 87 (T): H 8.118 8.118 8.692 -0.574 RESID 88 (G): N 111.400 111.400 115.077 -3.677 RESID 88 (G): C 174.280 174.280 174.009 0.271 RESID 88 (G): CA 46.500 46.500 45.307 1.193 RESID 88 (G): H 8.699 8.699 8.577 0.122 RESID 89 (V): N 121.000 121.000 121.571 -0.571 RESID 89 (V): HA 4.108 4.108 4.146 -0.038 RESID 89 (V): C 175.190 175.190 175.704 -0.514 RESID 89 (V): CA 61.690 61.690 61.674 0.016 RESID 89 (V): CB 33.530 33.530 32.364 1.166 RESID 89 (V): H 7.719 7.719 7.540 0.179 RESID 90 (N): N 127.350 127.350 124.864 2.486 RESID 90 (N): HA 4.699 4.699 4.808 -0.109 RESID 90 (N): C 175.920 175.920 176.432 -0.512 RESID 90 (N): CA 53.480 53.480 53.346 0.134 RESID 90 (N): CB 39.140 39.140 39.461 -0.321 RESID 90 (N): H 8.694 8.694 8.719 -0.025 RESID 91 (E): N 125.380 125.380 121.157 4.223 RESID 91 (E): HA 4.005 4.005 4.614 -0.609 RESID 91 (E): C 177.050 177.050 176.100 0.950 RESID 91 (E): CA 60.190 60.190 57.203 2.987 RESID 91 (E): H 8.954 8.954 8.879 0.075 RESID 92 (T): N 115.220 115.220 116.002 -0.782 RESID 92 (T): HA 3.997 3.997 4.657 -0.659 RESID 92 (T): H 8.242 8.242 7.654 0.588 RESID 93 (P): HA 4.536 4.536 4.678 -0.142 RESID 93 (P): C 175.490 175.490 176.172 -0.682 RESID 93 (P): CA 62.030 62.030 62.107 -0.077 RESID 93 (P): CB 32.660 32.660 32.514 0.145 RESID 94 (A): N 121.640 121.640 123.611 -1.971 RESID 94 (A): HA 3.806 3.806 4.305 -0.499 RESID 94 (A): C 177.410 177.410 177.323 0.087 RESID 94 (A): CA 54.370 54.370 52.557 1.813 RESID 94 (A): CB 19.000 19.000 19.441 -0.441 RESID 94 (A): H 8.323 8.323 8.507 -0.184 RESID 95 (H): N 113.670 113.670 120.004 -6.334 RESID 95 (H): HA 4.699 4.699 4.514 0.185 RESID 95 (H): C 171.290 171.290 173.260 -1.970 RESID 95 (H): CA 54.460 54.460 56.126 -1.666 RESID 95 (H): CB 31.320 31.320 28.406 2.914 RESID 95 (H): H 7.577 7.577 8.114 -0.537 RESID 96 (V): N 117.190 117.190 122.690 -5.500 RESID 96 (V): HA 4.123 4.123 4.310 -0.187 RESID 96 (V): C 176.040 176.040 174.852 1.188 RESID 96 (V): CA 60.450 60.450 60.096 0.353 RESID 96 (V): CB 34.480 34.480 33.948 0.532 RESID 96 (V): H 7.685 7.685 7.432 0.253 RESID 97 (A): N 131.340 131.340 129.097 2.243 RESID 97 (A): HA 4.276 4.276 4.268 0.008 RESID 97 (A): C 176.900 176.900 176.951 -0.051 RESID 97 (A): CA 52.920 52.920 52.151 0.769 RESID 97 (A): CB 20.820 20.820 18.929 1.891 RESID 97 (A): H 8.716 8.716 8.479 0.237 RESID 98 (N): N 114.170 114.170 120.545 -6.375 RESID 98 (N): HA 4.807 4.807 4.556 0.251 RESID 98 (N): C 174.340 174.340 174.139 0.201 RESID 98 (N): CA 52.190 52.190 54.298 -2.108 RESID 98 (N): CB 38.980 38.980 39.005 -0.026 RESID 98 (N): H 7.940 7.940 8.541 -0.601 RESID 99 (R): N 116.590 116.590 116.309 0.281 RESID 99 (R): HA 4.906 4.906 4.494 0.412 RESID 99 (R): C 174.680 174.680 174.705 -0.025 RESID 99 (R): CA 53.520 53.520 54.401 -0.881 RESID 99 (R): CB 29.430 29.430 32.789 -3.359 RESID 99 (R): H 7.399 7.399 7.533 -0.134 RESID 100 (V): N 120.070 120.070 122.761 -2.691 RESID 100 (V): HA 4.327 4.327 4.422 -0.095 RESID 100 (V): C 173.720 173.720 175.660 -1.940 RESID 100 (V): CA 61.390 61.390 60.857 0.533 RESID 100 (V): CB 29.110 29.110 33.414 -4.304 RESID 100 (V): H 9.373 9.373 8.557 0.816 RESID 101 (S): N 125.790 125.790 124.061 1.729 RESID 101 (S): HA 2.919 2.919 4.497 -1.578 RESID 101 (S): CA 57.280 57.280 57.492 -0.213 RESID 101 (S): H 8.973 8.973 8.765 0.208 RESID 102 (P): C 178.090 178.090 178.870 -0.780 RESID 102 (P): CA 66.350 66.350 65.673 0.677 RESID 102 (P): CB 31.800 31.800 31.566 0.234 RESID 103 (G): N 102.700 102.700 105.277 -2.577 RESID 103 (G): C 177.150 177.150 176.287 0.863 RESID 103 (G): CA 47.060 47.060 46.839 0.221 RESID 103 (G): H 8.323 8.323 8.561 -0.238 RESID 104 (D): N 122.030 122.030 123.765 -1.735 RESID 104 (D): HA 4.561 4.561 4.547 0.014 RESID 104 (D): C 178.220 178.220 178.434 -0.214 RESID 104 (D): CA 57.240 57.240 56.936 0.304 RESID 104 (D): CB 40.480 40.480 40.742 -0.263 RESID 104 (D): H 7.441 7.441 7.637 -0.196 RESID 105 (A): N 123.060 123.060 123.585 -0.525 RESID 105 (A): HA 3.822 3.822 4.169 -0.347 RESID 105 (A): C 178.600 178.600 179.508 -0.908 RESID 105 (A): CA 55.960 55.960 55.490 0.470 RESID 105 (A): CB 19.240 19.240 18.545 0.695 RESID 105 (A): H 8.679 8.679 8.470 0.209 RESID 106 (I): N 115.380 115.380 118.574 -3.194 RESID 106 (I): HA 3.677 3.677 3.814 -0.137 RESID 106 (I): C 177.980 177.980 178.308 -0.328 RESID 106 (I): CA 64.510 64.510 65.450 -0.939 RESID 106 (I): CB 36.770 36.770 37.544 -0.773 RESID 106 (I): H 7.525 7.525 7.855 -0.330 RESID 107 (S): N 114.190 114.190 115.871 -1.681 RESID 107 (S): HA 4.211 4.211 4.093 0.118 RESID 107 (S): C 176.550 176.550 176.739 -0.189 RESID 107 (S): CA 63.310 63.310 61.637 1.673 RESID 107 (S): CB 63.860 63.860 62.602 1.258 RESID 107 (S): H 7.823 7.823 7.842 -0.019 RESID 108 (M): N 121.050 121.050 122.538 -1.488 RESID 108 (M): HA 4.034 4.034 4.501 -0.467 RESID 108 (M): C 174.960 174.960 178.041 -3.081 RESID 108 (M): CA 60.880 60.880 58.206 2.674 RESID 108 (M): H 9.214 9.214 8.621 0.593 RESID 109 (L): N 117.910 117.910 119.843 -1.933 RESID 109 (L): HA 3.839 3.839 3.907 -0.068 RESID 109 (L): C 178.280 178.280 179.138 -0.858 RESID 109 (L): CA 58.950 58.950 58.092 0.858 RESID 109 (L): H 7.973 7.973 8.439 -0.466 RESID 110 (Y): N 115.370 115.370 118.695 -3.325 RESID 110 (Y): HA 4.155 4.155 4.171 -0.016 RESID 110 (Y): C 178.640 178.640 178.274 0.366 RESID 110 (Y): CA 61.950 61.950 62.561 -0.611 RESID 110 (Y): CB 38.900 38.900 37.851 1.049 RESID 110 (Y): H 7.288 7.288 8.119 -0.831 RESID 111 (V): N 120.060 120.060 120.644 -0.584 RESID 111 (V): HA 3.593 3.593 3.770 -0.177 RESID 111 (V): C 178.350 178.350 178.432 -0.082 RESID 111 (V): CA 66.520 66.520 66.877 -0.358 RESID 111 (V): CB 32.270 32.270 31.555 0.715 RESID 111 (V): H 8.456 8.456 8.695 -0.239 RESID 112 (L): N 118.770 118.770 121.971 -3.201 RESID 112 (L): HA 4.059 4.059 4.099 -0.040 RESID 112 (L): C 178.730 178.730 178.957 -0.227 RESID 112 (L): CA 58.610 58.610 57.358 1.252 RESID 112 (L): CB 40.560 40.560 40.389 0.171 RESID 112 (L): H 8.758 8.758 8.689 0.069 RESID 113 (S): N 114.190 114.190 115.073 -0.883 RESID 113 (S): HA 4.299 4.299 4.187 0.112 RESID 113 (S): C 176.870 176.870 176.876 -0.006 RESID 113 (S): CA 62.330 62.330 61.781 0.549 RESID 113 (S): CB 63.070 63.070 63.097 -0.027 RESID 113 (S): H 7.437 7.437 8.061 -0.624 RESID 114 (I): N 123.670 123.670 121.295 2.375 RESID 114 (I): HA 3.950 3.950 3.884 0.066 RESID 114 (I): C 178.540 178.540 177.039 1.501 RESID 114 (I): CA 64.430 64.430 64.000 0.430 RESID 114 (I): CB 38.430 38.430 38.010 0.420 RESID 114 (I): H 7.482 7.482 8.373 -0.891 RESID 115 (T): N 119.290 119.290 113.912 5.378 RESID 115 (T): HA 3.925 3.925 4.242 -0.317 RESID 115 (T): C 177.240 177.240 176.890 0.350 RESID 115 (T): CA 67.550 67.550 66.080 1.470 RESID 115 (T): CB 68.280 68.280 68.630 -0.350 RESID 115 (T): H 9.013 9.013 8.570 0.443 RESID 116 (H): N 119.810 119.810 121.202 -1.392 RESID 116 (H): HA 3.936 3.936 4.712 -0.776 RESID 116 (H): C 178.130 178.130 176.890 1.240 RESID 116 (H): CA 62.540 62.540 58.960 3.580 RESID 116 (H): CB 31.640 31.640 30.199 1.441 RESID 116 (H): H 8.942 8.942 7.975 0.967 RESID 117 (R): N 121.200 121.200 119.894 1.306 RESID 117 (R): HA 4.114 4.114 4.267 -0.153 RESID 117 (R): C 179.800 179.800 178.737 1.063 RESID 117 (R): CA 60.230 60.230 59.581 0.649 RESID 117 (R): CB 30.610 30.610 30.565 0.045 RESID 117 (R): H 7.455 7.455 7.874 -0.419 RESID 118 (E): N 119.840 119.840 120.254 -0.414 RESID 118 (E): HA 4.472 4.472 4.357 0.115 RESID 118 (E): C 180.390 180.390 178.771 1.619 RESID 118 (E): CA 59.340 59.340 59.178 0.162 RESID 118 (E): CB 31.400 31.400 28.820 2.580 RESID 118 (E): H 8.416 8.416 8.640 -0.224 RESID 119 (L): N 119.370 119.370 121.367 -1.997 RESID 119 (L): HA 4.123 4.123 4.263 -0.140 RESID 119 (L): C 178.920 178.920 178.425 0.495 RESID 119 (L): CA 57.450 57.450 57.684 -0.234 RESID 119 (L): CB 42.380 42.380 41.697 0.684 RESID 119 (L): H 9.099 9.099 7.780 1.319 RESID 120 (S): N 117.210 117.210 115.431 1.779 RESID 120 (S): HA 3.967 3.967 4.097 -0.130 RESID 120 (S): C 176.280 176.280 176.895 -0.615 RESID 120 (S): CA 63.140 63.140 61.976 1.164 RESID 120 (S): CB 62.600 62.600 62.537 0.063 RESID 120 (S): H 8.267 8.267 8.488 -0.221 RESID 121 (S): N 118.370 118.370 119.927 -1.557 RESID 121 (S): HA 4.296 4.296 4.275 0.021 RESID 121 (S): C 177.070 177.070 176.255 0.815 RESID 121 (S): CA 61.990 61.990 62.041 -0.051 RESID 121 (S): CB 62.990 62.990 63.085 -0.095 RESID 121 (S): H 7.787 7.787 8.145 -0.358 RESID 122 (L): N 123.680 123.680 123.280 0.400 RESID 122 (L): HA 3.182 3.182 3.246 -0.064 RESID 122 (L): C 176.810 176.810 177.750 -0.940 RESID 122 (L): CA 57.710 57.710 57.838 -0.128 RESID 122 (L): H 7.920 7.920 8.604 -0.684 RESID 123 (K): N 119.980 119.980 119.117 0.863 RESID 123 (K): HA 3.602 3.602 3.770 -0.168 RESID 123 (K): C 178.330 178.330 178.481 -0.151 RESID 123 (K): CA 60.490 60.490 59.139 1.351 RESID 123 (K): CB 32.270 32.270 31.652 0.618 RESID 123 (K): H 8.237 8.237 8.474 -0.237 RESID 124 (N): N 116.180 116.180 117.225 -1.045 RESID 124 (N): HA 4.335 4.335 4.354 -0.019 RESID 124 (N): C 177.770 177.770 177.664 0.106 RESID 124 (N): CA 56.260 56.260 56.386 -0.126 RESID 124 (N): CB 38.270 38.270 38.572 -0.302 RESID 124 (N): H 7.324 7.324 8.102 -0.778 RESID 125 (K): N 122.150 122.150 119.502 2.648 RESID 125 (K): HA 3.350 3.350 3.708 -0.358 RESID 125 (K): C 177.200 177.200 177.885 -0.685 RESID 125 (K): CA 56.940 56.940 58.084 -1.144 RESID 125 (K): CB 29.510 29.510 31.968 -2.458 RESID 125 (K): H 7.732 7.732 7.752 -0.020 RESID 126 (I): N 118.400 118.400 121.881 -3.481 RESID 126 (I): HA 3.566 3.566 3.221 0.345 RESID 126 (I): C 177.540 177.540 177.135 0.405 RESID 126 (I): CA 66.310 66.310 65.557 0.753 RESID 126 (I): CB 37.800 37.800 37.673 0.127 RESID 126 (I): H 8.116 8.116 8.329 -0.213 RESID 127 (D): N 117.970 117.970 119.317 -1.347 RESID 127 (D): HA 4.296 4.296 4.212 0.084 RESID 127 (D): C 178.620 178.620 178.345 0.275 RESID 127 (D): CA 58.100 58.100 57.965 0.135 RESID 127 (D): CB 40.640 40.640 40.678 -0.039 RESID 127 (D): H 7.191 7.191 8.169 -0.978 RESID 128 (E): N 119.560 119.560 120.380 -0.820 RESID 128 (E): HA 3.935 3.935 3.988 -0.053 RESID 128 (E): C 180.480 180.480 178.872 1.608 RESID 128 (E): CA 59.640 59.640 59.067 0.573 RESID 128 (E): CB 29.740 29.740 29.548 0.192 RESID 128 (E): H 7.245 7.245 7.284 -0.039 RESID 129 (W): N 123.190 123.190 117.136 6.054 RESID 129 (W): HA 4.580 4.580 4.672 -0.092 RESID 129 (W): C 179.350 179.350 177.897 1.453 RESID 129 (W): CA 58.610 58.610 56.514 2.096 RESID 129 (W): CB 29.980 29.980 28.884 1.096 RESID 129 (W): H 8.934 8.934 7.778 1.156 RESID 130 (K): N 118.150 118.150 121.463 -3.313 RESID 130 (K): HA 4.080 4.080 4.308 -0.228 RESID 130 (K): C 177.430 177.430 177.578 -0.148 RESID 130 (K): CA 59.080 59.080 58.797 0.283 RESID 130 (K): CB 33.380 33.380 32.316 1.064 RESID 130 (K): H 8.694 8.694 8.161 0.533 RESID 131 (K): N 116.980 116.980 117.419 -0.439 RESID 131 (K): HA 4.200 4.200 4.198 0.002 RESID 131 (K): C 177.070 177.070 176.849 0.221 RESID 131 (K): CA 57.370 57.370 57.066 0.304 RESID 131 (K): CB 33.300 33.300 33.081 0.219 RESID 131 (K): H 7.432 7.432 7.445 -0.013 RESID 132 (V): N 120.920 120.920 119.297 1.623 RESID 132 (V): HA 3.828 3.828 4.105 -0.277 RESID 132 (V): C 176.230 176.230 174.318 1.912 RESID 132 (V): CA 64.850 64.850 62.319 2.531 RESID 132 (V): CB 31.480 31.480 32.961 -1.480 RESID 132 (V): H 7.242 7.242 7.376 -0.134 RESID 133 (K): N 128.310 128.310 124.497 3.813 RESID 133 (K): HA 4.469 4.469 4.655 -0.186 RESID 133 (K): C 175.720 175.720 174.527 1.193 RESID 133 (K): CA 55.360 55.360 54.104 1.256 RESID 133 (K): CB 34.720 34.720 34.488 0.232 RESID 133 (K): H 8.297 8.297 8.365 -0.068 RESID 134 (A): N 123.150 123.150 123.731 -0.581 RESID 134 (A): HA 4.317 4.317 4.994 -0.677 RESID 134 (A): C 178.010 178.010 177.561 0.449 RESID 134 (A): CA 52.450 52.450 52.299 0.151 RESID 134 (A): CB 19.480 19.480 18.219 1.261 RESID 134 (A): H 8.215 8.215 8.340 -0.125 RESID 135 (S): N 114.370 114.370 120.551 -6.181 RESID 135 (S): HA 4.698 4.698 4.572 0.126 RESID 135 (S): C 175.360 175.360 175.885 -0.525 RESID 135 (S): CA 57.670 57.670 56.878 0.792 RESID 135 (S): CB 65.200 65.200 64.572 0.628 RESID 135 (S): H 8.192 8.192 8.188 0.004 RESID 136 (E): N 122.860 122.860 122.563 0.297 RESID 136 (E): C 176.560 176.560 176.854 -0.294 RESID 136 (E): CA 58.390 58.390 58.843 -0.453 RESID 136 (E): CB 29.580 29.580 29.256 0.324 RESID 136 (E): H 8.856 8.856 8.913 -0.057 RESID 137 (D): N 118.310 118.310 119.206 -0.896 RESID 137 (D): HA 4.525 4.525 4.465 0.060 RESID 137 (D): C 176.900 176.900 176.602 0.298 RESID 137 (D): CA 54.290 54.290 54.768 -0.478 RESID 137 (D): CB 40.480 40.480 41.012 -0.532 RESID 137 (D): H 8.138 8.138 8.269 -0.131 RESID 138 (G): N 108.170 108.170 106.570 1.600 RESID 138 (G): C 174.940 174.940 174.413 0.527 RESID 138 (G): CA 45.560 45.560 44.728 0.832 RESID 138 (G): H 8.027 8.027 8.079 -0.052 RESID 139 (T): N 117.720 117.720 119.004 -1.284 RESID 139 (T): HA 4.135 4.135 4.265 -0.130 RESID 139 (T): C 174.380 174.380 174.570 -0.190 RESID 139 (T): CA 64.600 64.600 63.696 0.904 RESID 139 (T): CB 69.550 69.550 68.663 0.887 RESID 139 (T): H 8.009 8.009 7.644 0.365 RESID 140 (K): N 125.620 125.620 126.033 -0.413 RESID 140 (K): HA 4.642 4.642 4.244 0.398 RESID 140 (K): C 177.190 177.190 175.346 1.844 RESID 140 (K): CA 55.230 55.230 56.102 -0.872 RESID 140 (K): CB 35.030 35.030 32.997 2.033 RESID 140 (K): H 8.477 8.477 8.398 0.079 RESID 141 (V): N 116.850 116.850 114.865 1.985 RESID 141 (V): HA 3.924 3.924 4.207 -0.283 RESID 141 (V): C 175.620 175.620 175.513 0.107 RESID 141 (V): CA 62.590 62.590 61.017 1.573 RESID 141 (V): H 7.985 7.985 8.020 -0.035 RESID 142 (I): N 123.310 123.310 126.207 -2.897 RESID 142 (I): HA 3.865 3.865 4.302 -0.437 RESID 142 (I): C 175.660 175.660 175.214 0.446 RESID 142 (I): CA 62.330 62.330 61.342 0.988 RESID 142 (I): H 8.395 8.395 8.520 -0.125 RESID 143 (Q): N 126.470 126.470 124.130 2.340 RESID 143 (Q): HA 4.395 4.395 4.513 -0.118 RESID 143 (Q): C 176.640 176.640 175.413 1.227 RESID 143 (Q): CA 57.280 57.280 56.046 1.234 RESID 143 (Q): CB 31.010 31.010 31.133 -0.123 RESID 143 (Q): H 9.309 9.309 8.638 0.671 RESID 144 (N): N 112.670 112.670 118.334 -5.664 RESID 144 (N): HA 4.832 4.832 5.219 -0.387 RESID 144 (N): C 174.980 174.980 175.377 -0.397 RESID 144 (N): CA 52.450 52.450 51.776 0.674 RESID 144 (N): CB 40.720 40.720 41.283 -0.563 RESID 144 (N): H 7.606 7.606 8.954 -1.348 RESID 145 (I): N 109.260 109.260 121.757 -12.497 RESID 145 (I): HA 3.993 3.993 3.595 0.398 RESID 145 (I): C 175.850 175.850 176.344 -0.494 RESID 145 (I): CA 64.080 64.080 64.949 -0.869 RESID 145 (I): CB 35.110 35.110 37.988 -2.878 RESID 145 (I): H 7.717 7.717 8.097 -0.380 RESID 146 (K): N 118.050 118.050 119.003 -0.953 RESID 146 (K): HA 3.994 3.994 4.027 -0.033 RESID 146 (K): C 176.360 176.360 175.515 0.845 RESID 146 (K): CA 57.150 57.150 56.458 0.692 RESID 146 (K): CB 31.010 31.010 32.212 -1.202 RESID 146 (K): H 8.012 8.012 8.133 -0.121 RESID 147 (D): N 122.790 122.790 118.868 3.922 RESID 147 (D): HA 4.306 4.306 4.716 -0.410 RESID 147 (D): C 176.450 176.450 175.984 0.466 RESID 147 (D): CA 55.230 55.230 53.386 1.843 RESID 147 (D): CB 44.120 44.120 42.939 1.181 RESID 147 (D): H 7.182 7.182 7.273 -0.091 RESID 148 (D): N 128.410 128.410 121.779 6.631 RESID 148 (D): HA 4.451 4.451 4.278 0.173 RESID 148 (D): C 177.980 177.980 177.632 0.348 RESID 148 (D): CA 57.750 57.750 57.957 -0.207 RESID 148 (D): CB 41.120 41.120 41.032 0.088 RESID 148 (D): H 8.927 8.927 8.634 0.293 RESID 149 (R): N 117.420 117.420 117.172 0.248 RESID 149 (R): HA 4.162 4.162 4.092 0.070 RESID 149 (R): C 177.710 177.710 177.825 -0.115 RESID 149 (R): CA 58.690 58.690 58.875 -0.185 RESID 149 (R): H 9.733 9.733 8.231 1.502 RESID 150 (T): N 107.520 107.520 115.762 -8.242 RESID 150 (T): HA 4.094 4.094 3.594 0.500 RESID 150 (T): C 177.170 177.170 176.678 0.492 RESID 150 (T): CA 62.160 62.160 65.940 -3.780 RESID 150 (T): CB 69.940 69.940 67.867 2.073 RESID 150 (T): H 7.688 7.688 7.031 0.657 RESID 151 (N): N 121.660 121.660 120.867 0.793 RESID 151 (N): HA 4.522 4.522 4.438 0.084 RESID 151 (N): C 177.520 177.520 177.699 -0.179 RESID 151 (N): CA 57.620 57.620 56.816 0.804 RESID 151 (N): CB 38.350 38.350 38.281 0.069 RESID 151 (N): H 8.717 8.717 8.660 0.057 RESID 152 (T): N 112.410 112.410 117.407 -4.997 RESID 152 (T): HA 3.988 3.988 4.100 -0.112 RESID 152 (T): C 177.340 177.340 176.308 1.032 RESID 152 (T): CA 65.410 65.410 67.404 -1.994 RESID 152 (T): CB 68.280 68.280 68.629 -0.349 RESID 152 (T): H 7.823 7.823 8.077 -0.254 RESID 153 (W): N 124.340 124.340 124.462 -0.122 RESID 153 (W): HA 4.267 4.267 4.377 -0.110 RESID 153 (W): CA 63.010 63.010 61.615 1.395 RESID 153 (W): H 8.072 8.072 7.898 0.174 RESID 154 (F): N 118.820 118.820 117.803 1.017 RESID 154 (F): HA 4.238 4.238 3.826 0.412 RESID 154 (F): C 178.960 178.960 178.144 0.816 RESID 154 (F): CA 64.680 64.680 62.554 2.126 RESID 154 (F): H 7.802 7.802 8.704 -0.902 RESID 155 (V): N 124.010 124.010 116.373 7.637 RESID 155 (V): HA 4.605 4.605 4.382 0.223 RESID 155 (V): C 180.440 180.440 178.789 1.651 RESID 155 (V): CA 66.270 66.270 65.211 1.059 RESID 155 (V): H 8.699 8.699 8.474 0.225 RESID 156 (A): N 121.800 121.800 122.928 -1.128 RESID 156 (A): HA 4.156 4.156 4.089 0.067 RESID 156 (A): C 178.070 178.070 178.911 -0.841 RESID 156 (A): CA 54.200 54.200 54.509 -0.309 RESID 156 (A): CB 18.210 18.210 18.401 -0.191 RESID 156 (A): H 7.984 7.984 8.017 -0.033 RESID 157 (H): N 113.440 113.440 114.131 -0.691 RESID 157 (H): HA 4.685 4.685 4.290 0.395 RESID 157 (H): C 173.010 173.010 175.629 -2.619 RESID 157 (H): CA 56.900 56.900 56.777 0.123 RESID 157 (H): CB 28.210 28.210 30.236 -2.026 RESID 157 (H): H 7.391 7.391 7.887 -0.496 RESID 158 (G): N 104.180 104.180 105.819 -1.639 RESID 158 (G): C 174.420 174.420 174.250 0.170 RESID 158 (G): CA 46.030 46.030 44.800 1.230 RESID 158 (G): H 7.648 7.648 7.595 0.053 RESID 159 (F): N 118.540 118.540 123.122 -4.582 RESID 159 (F): HA 4.599 4.599 4.523 0.076 RESID 159 (F): C 175.080 175.080 175.564 -0.484 RESID 159 (F): CA 57.750 57.750 58.024 -0.274 RESID 159 (F): CB 40.400 40.400 38.623 1.777 RESID 159 (F): H 8.313 8.313 8.338 -0.025 RESID 160 (K): N 120.730 120.730 125.940 -5.210 RESID 160 (K): HA 4.686 4.686 4.353 0.333 RESID 160 (K): C 178.230 178.230 177.092 1.138 RESID 160 (K): CA 55.060 55.060 56.649 -1.589 RESID 160 (K): CB 33.530 33.530 34.254 -0.724 RESID 160 (K): H 9.017 9.017 8.189 0.828 RESID 161 (V): N 124.990 124.990 125.182 -0.192 RESID 161 (V): HA 3.468 3.468 3.809 -0.341 RESID 161 (V): C 178.090 178.090 176.254 1.836 RESID 161 (V): CA 67.460 67.460 64.994 2.466 RESID 161 (V): CB 31.320 31.320 31.945 -0.625 RESID 161 (V): H 8.701 8.701 8.762 -0.061 RESID 162 (A): N 118.140 118.140 117.356 0.784 RESID 162 (A): HA 4.194 4.194 4.266 -0.072 RESID 162 (A): C 178.640 178.640 178.219 0.421 RESID 162 (A): CA 54.250 54.250 53.205 1.045 RESID 162 (A): CB 19.160 19.160 18.468 0.692 RESID 162 (A): H 8.482 8.482 7.849 0.633 RESID 163 (E): N 115.120 115.120 117.158 -2.038 RESID 163 (E): HA 4.454 4.454 4.530 -0.076 RESID 163 (E): C 176.110 176.110 176.846 -0.736 RESID 163 (E): CA 55.570 55.570 56.803 -1.233 RESID 163 (E): CB 30.690 30.690 31.687 -0.997 RESID 163 (E): H 7.622 7.622 7.985 -0.363 RESID 164 (L): N 121.040 121.040 118.586 2.454 RESID 164 (L): HA 5.020 5.020 4.947 0.073 RESID 164 (L): C 177.940 177.940 176.643 1.297 RESID 164 (L): CA 54.160 54.160 54.693 -0.533 RESID 164 (L): CB 42.850 42.850 41.889 0.961 RESID 164 (L): H 7.340 7.340 7.894 -0.554 RESID 165 (N): N 120.320 120.320 121.373 -1.053 RESID 165 (N): HA 4.587 4.587 4.816 -0.229 RESID 165 (N): C 176.750 176.750 174.326 2.424 RESID 165 (N): CA 52.190 52.190 51.940 0.250 RESID 165 (N): CB 39.690 39.690 42.132 -2.442 RESID 165 (N): H 8.419 8.419 8.708 -0.289 RESID 166 (D): N 120.010 120.010 122.434 -2.424 RESID 166 (D): HA 4.435 4.435 4.605 -0.170 RESID 166 (D): C 175.620 175.620 174.776 0.844 RESID 166 (D): CA 53.350 53.350 53.752 -0.402 RESID 166 (D): CB 38.900 38.900 42.118 -3.218 RESID 166 (D): H 8.299 8.299 8.430 -0.131 RESID 167 (V): N 121.580 121.580 122.174 -0.594 RESID 167 (V): HA 4.220 4.220 4.339 -0.119 RESID 167 (V): C 175.530 175.530 174.175 1.355 RESID 167 (V): CA 61.520 61.520 59.956 1.564 RESID 167 (V): CB 33.930 33.930 35.866 -1.936 RESID 167 (V): H 7.361 7.361 7.928 -0.567 RESID 168 (T): N 116.400 116.400 116.055 0.345 RESID 168 (T): HA 4.816 4.816 4.578 0.238 RESID 168 (T): C 175.570 175.570 176.296 -0.726 RESID 168 (T): CA 61.430 61.430 62.358 -0.928 RESID 168 (T): CB 70.970 70.970 69.354 1.616 RESID 168 (T): H 8.142 8.142 8.236 -0.094 RESID 169 (L): N 118.800 118.800 124.799 -5.999 RESID 169 (L): HA 3.944 3.944 4.066 -0.122 RESID 169 (L): C 179.070 179.070 178.673 0.397 RESID 169 (L): CA 58.440 58.440 58.420 0.020 RESID 169 (L): CB 41.120 41.120 41.064 0.056 RESID 169 (L): H 8.237 8.237 8.973 -0.736 RESID 170 (E): N 116.560 116.560 118.390 -1.830 RESID 170 (E): HA 4.010 4.010 3.976 0.034 RESID 170 (E): C 178.900 178.900 178.553 0.347 RESID 170 (E): CA 59.810 59.810 59.512 0.298 RESID 170 (E): CB 29.510 29.510 28.912 0.598 RESID 170 (E): H 8.474 8.474 8.231 0.243 RESID 171 (K): N 120.690 120.690 121.129 -0.439 RESID 171 (K): HA 4.136 4.136 4.179 -0.043 RESID 171 (K): C 178.920 178.920 178.732 0.188 RESID 171 (K): CA 59.080 59.080 58.461 0.619 RESID 171 (K): H 7.684 7.684 7.450 0.234 RESID 172 (L): N 118.480 118.480 120.914 -2.434 RESID 172 (L): HA 3.951 3.951 4.020 -0.069 RESID 172 (L): C 177.940 177.940 178.321 -0.381 RESID 172 (L): CA 58.520 58.520 57.901 0.619 RESID 172 (L): CB 41.830 41.830 41.541 0.290 RESID 172 (L): H 8.138 8.138 8.201 -0.063 RESID 173 (A): N 118.900 118.900 119.427 -0.527 RESID 173 (A): HA 3.817 3.817 4.037 -0.220 RESID 173 (A): C 180.050 180.050 179.372 0.678 RESID 173 (A): CA 55.870 55.870 55.598 0.272 RESID 173 (A): CB 18.610 18.610 18.231 0.379 RESID 173 (A): H 8.739 8.739 8.599 0.140 RESID 174 (T): N 113.320 113.320 112.770 0.550 RESID 174 (T): HA 3.968 3.968 4.061 -0.093 RESID 174 (T): C 176.300 176.300 176.629 -0.329 RESID 174 (T): CA 67.080 67.080 65.392 1.688 RESID 174 (T): CB 69.390 69.390 68.832 0.558 RESID 174 (T): H 7.603 7.603 7.707 -0.104 RESID 175 (V): N 119.380 119.380 122.053 -2.673 RESID 175 (V): HA 3.965 3.965 3.881 0.084 RESID 175 (V): C 177.960 177.960 176.884 1.076 RESID 175 (V): CA 66.010 66.010 65.645 0.365 RESID 175 (V): CB 31.560 31.560 31.954 -0.394 RESID 175 (V): H 7.558 7.558 8.045 -0.487 RESID 176 (V): N 119.720 119.720 120.039 -0.319 RESID 176 (V): HA 3.529 3.529 3.548 -0.019 RESID 176 (V): C 178.030 178.030 176.782 1.248 RESID 176 (V): CA 67.980 67.980 66.035 1.944 RESID 176 (V): CB 31.010 31.010 31.378 -0.368 RESID 176 (V): H 8.583 8.583 8.573 0.010 RESID 177 (N): N 117.380 117.380 117.841 -0.461 RESID 177 (N): HA 4.364 4.364 4.368 -0.004 RESID 177 (N): C 178.070 178.070 177.098 0.972 RESID 177 (N): CA 57.030 57.030 56.347 0.683 RESID 177 (N): CB 38.820 38.820 38.542 0.278 RESID 177 (N): H 8.386 8.386 8.175 0.211 RESID 178 (E): N 118.920 118.920 120.681 -1.761 RESID 178 (E): HA 3.962 3.962 4.117 -0.155 RESID 178 (E): C 177.660 177.660 178.986 -1.326 RESID 178 (E): CA 59.340 59.340 59.147 0.193 RESID 178 (E): CB 29.660 29.660 29.730 -0.070 RESID 178 (E): H 7.940 7.940 7.494 0.446 RESID 179 (L): N 118.680 118.680 118.948 -0.268 RESID 179 (L): HA 4.425 4.425 4.272 0.153 RESID 179 (L): C 178.540 178.540 179.420 -0.880 RESID 179 (L): CA 58.390 58.390 57.592 0.798 RESID 179 (L): CB 43.170 43.170 41.494 1.676 RESID 179 (L): H 7.505 7.505 7.940 -0.435 RESID 180 (V): N 114.380 114.380 112.743 1.637 RESID 180 (V): HA 3.788 3.788 3.874 -0.086 RESID 180 (V): C 176.770 176.770 176.237 0.533 RESID 180 (V): CA 66.350 66.350 64.878 1.472 RESID 180 (V): CB 31.950 31.950 31.307 0.643 RESID 180 (V): H 8.500 8.500 8.293 0.207 RESID 181 (S): N 111.600 111.600 113.224 -1.624 RESID 181 (S): HA 4.649 4.649 4.408 0.241 RESID 181 (S): C 172.870 172.870 174.554 -1.684 RESID 181 (S): CA 57.410 57.410 57.728 -0.318 RESID 181 (S): CB 63.940 63.940 63.327 0.613 RESID 181 (S): H 7.719 7.719 7.522 0.197 RESID 182 (H): N 124.590 124.590 120.276 4.314 RESID 182 (H): HA 4.144 4.144 4.654 -0.510 RESID 182 (H): C 177.890 177.890 175.739 2.151 RESID 182 (H): CA 59.040 59.040 55.864 3.176 RESID 182 (H): CB 31.950 31.950 30.312 1.638 RESID 182 (H): H 7.181 7.181 7.406 -0.225 RESID 183 (K): N 127.600 127.600 123.405 4.195 RESID 183 (K): HA 4.001 4.001 3.974 0.027 RESID 183 (K): C 179.450 179.450 178.965 0.485 RESID 183 (K): CA 60.230 60.230 60.592 -0.362 RESID 183 (K): CB 32.190 32.190 32.049 0.141 RESID 183 (K): H 8.602 8.602 8.909 -0.307 RESID 184 (D): N 123.690 123.690 118.567 5.123 RESID 184 (D): HA 4.868 4.868 4.616 0.252 RESID 184 (D): C 178.600 178.600 178.079 0.521 RESID 184 (D): CA 58.570 58.570 57.093 1.477 RESID 184 (D): CB 41.510 41.510 41.133 0.377 RESID 184 (D): H 10.904 10.904 8.258 2.646 RESID 185 (M): N 122.140 122.140 119.732 2.408 RESID 185 (M): HA 4.139 4.139 4.179 -0.040 RESID 185 (M): C 177.810 177.810 177.513 0.297 RESID 185 (M): CA 58.480 58.480 57.528 0.952 RESID 185 (M): CB 34.480 34.480 31.953 2.527 RESID 185 (M): H 7.424 7.424 7.204 0.220 RESID 186 (I): N 119.110 119.110 119.998 -0.888 RESID 186 (I): HA 3.628 3.628 3.677 -0.049 RESID 186 (I): C 178.010 178.010 177.382 0.628 RESID 186 (I): CA 64.850 64.850 64.298 0.552 RESID 186 (I): H 8.262 8.262 8.143 0.119 RESID 187 (Y): N 119.020 119.020 121.147 -2.127 RESID 187 (Y): HA 4.115 4.115 4.174 -0.059 RESID 187 (Y): C 178.810 178.810 177.254 1.556 RESID 187 (Y): CA 62.240 62.240 62.167 0.073 RESID 187 (Y): CB 45.770 45.770 39.071 6.699 RESID 187 (Y): H 7.768 7.768 7.694 0.074 RESID 188 (I): N 118.750 118.750 119.758 -1.008 RESID 188 (I): HA 3.418 3.418 3.516 -0.098 RESID 188 (I): C 176.920 176.920 178.100 -1.180 RESID 188 (I): CA 65.710 65.710 63.700 2.010 RESID 188 (I): CB 37.800 37.800 36.524 1.276 RESID 188 (I): H 8.217 8.217 8.154 0.063 RESID 189 (N): N 118.890 118.890 118.350 0.540 RESID 189 (N): HA 4.306 4.306 4.270 0.036 RESID 189 (N): C 178.600 178.600 176.980 1.620 RESID 189 (N): CA 56.900 56.900 56.910 -0.010 RESID 189 (N): CB 38.190 38.190 38.642 -0.452 RESID 189 (N): H 8.401 8.401 8.608 -0.207 RESID 190 (D): N 119.770 119.770 120.571 -0.801 RESID 190 (D): HA 4.326 4.326 4.427 -0.101 RESID 190 (D): C 178.450 178.450 177.691 0.759 RESID 190 (D): CA 57.670 57.670 56.945 0.725 RESID 190 (D): CB 41.120 41.120 40.938 0.182 RESID 190 (D): H 8.351 8.351 7.576 0.775 RESID 191 (A): N 121.840 121.840 122.941 -1.101 RESID 191 (A): HA 3.943 3.943 3.868 0.075 RESID 191 (A): C 180.120 180.120 179.466 0.654 RESID 191 (A): CA 54.800 54.800 54.622 0.178 RESID 191 (A): CB 18.530 18.530 18.292 0.238 RESID 191 (A): H 7.883 7.883 8.081 -0.198 RESID 192 (M): N 115.660 115.660 117.534 -1.874 RESID 192 (M): HA 4.329 4.329 4.004 0.325 RESID 192 (M): C 178.330 178.330 178.107 0.223 RESID 192 (M): CA 56.470 56.470 57.176 -0.706 RESID 192 (M): H 8.235 8.235 8.305 -0.070 RESID 193 (K): N 120.910 120.910 120.642 0.268 RESID 193 (K): HA 4.034 4.034 3.927 0.107 RESID 193 (K): C 178.200 178.200 179.183 -0.983 RESID 193 (K): CA 59.850 59.850 58.968 0.882 RESID 193 (K): CB 32.590 32.590 31.784 0.806 RESID 193 (K): H 7.642 7.642 7.855 -0.213 RESID 194 (Q): N 116.010 116.010 118.158 -2.148 RESID 194 (Q): HA 4.190 4.190 3.925 0.265 RESID 194 (Q): C 177.150 177.150 178.428 -1.278 RESID 194 (Q): CA 58.010 58.010 58.829 -0.819 RESID 194 (Q): CB 29.190 29.190 28.550 0.640 RESID 194 (Q): H 7.899 7.899 8.030 -0.131 RESID 195 (N): N 117.220 117.220 119.009 -1.789 RESID 195 (N): HA 4.696 4.696 4.154 0.542 RESID 195 (N): C 175.920 175.920 177.172 -1.252 RESID 195 (N): CA 54.970 54.970 55.899 -0.929 RESID 195 (N): H 7.806 7.806 8.125 -0.319 RESID 196 (V): N 119.950 119.950 115.417 4.533 RESID 196 (V): HA 3.704 3.704 3.946 -0.242 RESID 196 (V): CA 65.030 65.030 65.720 -0.690 RESID 196 (V): H 7.987 7.987 8.196 -0.209 RESID 197 (D): N 121.220 121.220 121.202 0.018 RESID 197 (D): HA 4.487 4.487 4.401 0.086 RESID 197 (D): C 177.240 177.240 178.036 -0.796 RESID 197 (D): CA 56.210 56.210 57.606 -1.396 RESID 197 (D): CB 40.800 40.800 41.023 -0.223 RESID 197 (D): H 8.306 8.306 7.653 0.653 RESID 198 (K): N 118.860 118.860 120.871 -2.011 RESID 198 (K): HA 4.228 4.228 3.998 0.230 RESID 198 (K): C 177.300 177.300 179.166 -1.866 RESID 198 (K): CA 57.540 57.540 59.587 -2.047 RESID 198 (K): CB 33.060 33.060 32.356 0.704 RESID 198 (K): H 7.739 7.739 7.927 -0.188 RESID 199 (W): N 120.960 120.960 118.285 2.675 RESID 199 (W): HA 4.823 4.823 4.686 0.137 RESID 199 (W): C 177.450 177.450 178.933 -1.483 RESID 199 (W): CA 57.800 57.800 58.546 -0.746 RESID 199 (W): CB 30.060 30.060 28.538 1.522 RESID 199 (W): H 7.947 7.947 8.657 -0.710 RESID 200 (T): N 113.940 113.940 116.084 -2.144 RESID 200 (T): HA 4.449 4.449 4.076 0.373 RESID 200 (T): C 175.700 175.700 176.675 -0.975 RESID 200 (T): CA 62.930 62.930 67.213 -4.283 RESID 200 (T): CB 70.730 70.730 68.139 2.591 RESID 200 (T): H 8.231 8.231 8.122 0.109 RESID 201 (K): N 123.250 123.250 122.881 0.369 RESID 201 (K): HA 3.885 3.885 4.268 -0.383 RESID 201 (K): C 178.170 178.170 178.995 -0.825 RESID 201 (K): CA 59.040 59.040 59.376 -0.336 RESID 201 (K): CB 32.980 32.980 32.200 0.780 RESID 201 (K): H 8.309 8.309 8.188 0.121 RESID 202 (E): N 119.370 119.370 119.752 -0.382 RESID 202 (E): HA 4.078 4.078 4.122 -0.044 RESID 202 (E): C 178.770 178.770 178.948 -0.178 RESID 202 (E): CA 59.290 59.290 59.671 -0.381 RESID 202 (E): CB 29.660 29.660 29.801 -0.141 RESID 202 (E): H 8.503 8.503 8.627 -0.123 RESID 203 (E): N 121.080 121.080 118.776 2.304 RESID 203 (E): HA 4.075 4.075 4.179 -0.104 RESID 203 (E): C 178.320 178.320 179.296 -0.976 RESID 203 (E): CA 59.080 59.080 58.733 0.346 RESID 203 (E): CB 30.060 30.060 29.328 0.732 RESID 203 (E): H 8.108 8.108 8.702 -0.594 RESID 204 (S): N 115.190 115.190 115.443 -0.253 RESID 204 (S): HA 4.060 4.060 4.242 -0.182 RESID 204 (S): C 176.710 176.710 176.675 0.035 RESID 204 (S): CA 61.730 61.730 62.079 -0.349 RESID 204 (S): CB 64.490 64.490 62.982 1.508 RESID 204 (S): H 8.190 8.190 8.415 -0.225 RESID 205 (E): N 122.020 122.020 123.100 -1.080 RESID 205 (E): HA 4.070 4.070 4.078 -0.008 RESID 205 (E): C 178.430 178.430 178.401 0.029 RESID 205 (E): CA 58.570 58.570 59.134 -0.564 RESID 205 (E): CB 29.660 29.660 29.620 0.040 RESID 205 (E): H 8.032 8.032 8.333 -0.301 RESID 206 (R): N 120.800 120.800 120.134 0.666 RESID 206 (R): HA 4.032 4.032 4.086 -0.054 RESID 206 (R): C 178.490 178.490 178.586 -0.096 RESID 206 (R): CA 59.160 59.160 59.360 -0.200 RESID 206 (R): CB 30.690 30.690 30.191 0.499 RESID 206 (R): H 7.862 7.862 7.984 -0.122 RESID 207 (L): N 119.620 119.620 119.997 -0.377 RESID 207 (L): HA 4.039 4.039 4.203 -0.164 RESID 207 (L): C 179.010 179.010 178.345 0.665 RESID 207 (L): CA 57.500 57.500 57.572 -0.072 RESID 207 (L): CB 41.910 41.910 42.018 -0.108 RESID 207 (L): H 8.038 8.038 8.360 -0.322 RESID 208 (A): N 122.280 122.280 121.701 0.579 RESID 208 (A): HA 4.027 4.027 3.971 0.056 RESID 208 (A): C 179.450 179.450 179.510 -0.060 RESID 208 (A): CA 54.800 54.800 55.042 -0.242 RESID 208 (A): CB 18.690 18.690 18.203 0.487 RESID 208 (A): H 7.922 7.922 8.003 -0.081 RESID 209 (M): N 117.230 117.230 118.919 -1.689 RESID 209 (M): HA 4.240 4.240 4.029 0.211 RESID 209 (M): C 178.130 178.130 178.430 -0.300 RESID 209 (M): CA 57.750 57.750 59.146 -1.396 RESID 209 (M): CB 32.590 32.590 32.702 -0.112 RESID 209 (M): H 7.856 7.856 8.270 -0.414 RESID 210 (M): N 118.960 118.960 117.855 1.105 RESID 210 (M): HA 4.193 4.193 4.097 0.096 RESID 210 (M): C 177.680 177.680 178.007 -0.327 RESID 210 (M): CA 57.580 57.580 59.128 -1.548 RESID 210 (M): CB 32.820 32.820 32.485 0.335 RESID 210 (M): H 7.921 7.921 8.345 -0.424 RESID 211 (A): N 122.780 122.780 120.931 1.849 RESID 211 (A): HA 4.197 4.197 4.231 -0.034 RESID 211 (A): C 178.820 178.820 178.998 -0.178 RESID 211 (A): CA 53.860 53.860 54.336 -0.475 RESID 211 (A): CB 19.080 19.080 18.343 0.737 RESID 211 (A): H 7.941 7.941 8.178 -0.237 RESID 212 (E): N 118.610 118.610 117.278 1.332 RESID 212 (E): HA 4.150 4.150 4.099 0.051 RESID 212 (E): C 177.620 177.620 178.263 -0.643 RESID 212 (E): CA 57.970 57.970 58.289 -0.319 RESID 212 (E): CB 29.980 29.980 29.593 0.387 RESID 212 (E): H 8.036 8.036 8.022 0.014 RESID 213 (Q): N 118.890 118.890 117.691 1.199 RESID 213 (Q): HA 4.246 4.246 4.235 0.011 RESID 213 (Q): C 177.300 177.300 176.710 0.590 RESID 213 (Q): CA 57.030 57.030 57.448 -0.418 RESID 213 (Q): CB 29.350 29.350 30.625 -1.274 RESID 213 (Q): H 8.102 8.102 7.592 0.510 RESID 214 (G): N 108.550 108.550 106.426 2.124 RESID 214 (G): C 174.660 174.660 172.575 2.085 RESID 214 (G): CA 46.030 46.030 45.729 0.301 RESID 214 (G): H 8.149 8.149 8.713 -0.564 RESID 215 (I): N 119.390 119.390 115.603 3.787 RESID 215 (I): HA 4.088 4.088 4.434 -0.346 RESID 215 (I): C 176.790 176.790 173.925 2.865 RESID 215 (I): CA 62.070 62.070 59.375 2.695 RESID 215 (I): CB 38.590 38.590 41.725 -3.135 RESID 215 (I): H 7.821 7.821 7.595 0.226 RESID 216 (S): N 118.090 118.090 117.330 0.760 RESID 216 (S): HA 4.442 4.442 4.664 -0.222 RESID 216 (S): C 175.400 175.400 174.772 0.628 RESID 216 (S): CA 58.990 58.990 57.310 1.680 RESID 216 (S): CB 64.180 64.180 62.262 1.918 RESID 216 (S): H 8.249 8.249 8.443 -0.194 RESID 217 (G): N 110.740 110.740 112.658 -1.918 RESID 217 (G): C 174.130 174.130 173.278 0.852 RESID 217 (G): CA 45.650 45.650 44.814 0.836 RESID 217 (G): H 8.291 8.291 8.099 0.192 RESID 218 (A): N 123.590 123.590 125.875 -2.285 RESID 218 (A): HA 4.295 4.295 4.612 -0.317 RESID 218 (A): C 178.000 178.000 177.300 0.700 RESID 218 (A): CA 52.920 52.920 51.495 1.425 RESID 218 (A): CB 19.400 19.400 20.636 -1.236 RESID 218 (A): H 8.077 8.077 8.197 -0.120 RESID 219 (K): N 120.070 120.070 119.391 0.679 RESID 219 (K): HA 4.355 4.355 4.265 0.090 RESID 219 (K): C 176.920 176.920 177.086 -0.166 RESID 219 (K): CA 56.470 56.470 56.558 -0.088 RESID 219 (K): CB 31.010 31.010 32.567 -1.557 RESID 219 (K): H 8.223 8.223 8.696 -0.473 RESID 220 (G): N 109.790 109.790 110.012 -0.222 RESID 220 (G): C 174.360 174.360 174.446 -0.086 RESID 220 (G): CA 45.650 45.650 45.348 0.302 RESID 220 (G): H 8.447 8.447 8.086 0.361 RESID 221 (K): N 120.320 120.320 119.965 0.355 RESID 221 (K): HA 4.353 4.353 4.123 0.230 RESID 221 (K): C 176.450 176.450 176.205 0.245 RESID 221 (K): CA 56.470 56.470 57.203 -0.733 RESID 221 (K): CB 33.530 33.530 33.058 0.472 RESID 221 (K): H 8.116 8.116 7.972 0.144 RESID 222 (K): N 123.860 123.860 120.239 3.621 RESID 222 (K): HA 4.346 4.346 3.979 0.367 RESID 222 (K): C 175.320 175.320 175.358 -0.038 RESID 222 (K): CA 56.430 56.430 57.119 -0.689 RESID 222 (K): CB 33.450 33.450 32.180 1.270 RESID 222 (K): H 8.419 8.419 8.065 0.354 N HA C CA CB H RESID 3 (G): 0.766 ----- 1.086 0.831 ----- 0.143 RESID 4 (I): -2.263 -0.095 1.377 0.468 0.029 -0.233 RESID 5 (E): -2.800 -0.208 0.861 1.073 2.898 -0.100 RESID 6 (G): -3.995 ----- 0.082 0.573 ----- -0.343 RESID 7 (C): -1.554 ----- ----- ----- ----- -0.001 RESID 8 (T): -8.270 0.046 ----- ----- ----- 0.059 RESID 9 (E): -4.469 ----- ----- ----- ----- -0.167 RESID 10 (D): -4.728 -0.241 ----- ----- ----- -0.432 RESID 11 (E): -2.027 -0.106 ----- ----- ----- -0.521 RESID 12 (K): 3.739 0.271 0.988 ----- ----- 0.467 RESID 13 (R): -0.612 -0.344 1.048 1.188 1.863 -0.324 RESID 14 (D): -3.265 0.122 0.750 -0.095 0.763 -0.411 RESID 15 (S): 1.346 0.163 0.964 0.388 1.351 0.271 RESID 16 (V): -2.414 -0.087 0.700 0.377 ----- -0.001 RESID 17 (V): -5.289 -0.296 1.267 0.803 0.932 -0.469 RESID 18 (E): -3.293 -0.272 1.194 1.316 0.985 -0.165 RESID 19 (G): -1.586 ----- 0.521 0.059 ----- 0.064 RESID 20 (A): -1.984 -0.185 0.685 1.129 1.926 0.044 RESID 21 (T): -3.898 -0.201 -0.242 1.482 -0.329 0.185 RESID 22 (S): -2.055 -0.043 0.306 0.096 1.890 -0.212 RESID 23 (V): -0.501 -0.071 0.181 0.877 1.595 0.105 RESID 24 (E): -3.178 0.307 0.906 0.060 1.034 -0.034 RESID 25 (A): -1.249 -0.101 0.433 0.729 -0.438 -0.393 RESID 26 (S): 4.736 0.080 -0.901 -0.880 1.519 0.003 RESID 27 (L): 2.496 0.038 -0.808 1.971 0.008 0.774 RESID 28 (K): -2.968 -0.244 -0.200 1.996 0.856 0.175 RESID 29 (E): -0.454 -0.260 0.831 -0.152 ----- -1.013 RESID 30 (Q): 0.683 -0.128 -0.243 1.359 0.965 0.718 RESID 31 (I): -2.500 0.058 -0.127 -0.585 -7.164 0.497 RESID 32 (D): -0.759 -0.122 -0.131 0.319 0.921 -0.034 RESID 33 (W): -1.504 -0.287 1.580 2.035 ----- 0.394 RESID 34 (L): -1.547 -0.404 0.258 0.743 ----- 0.794 RESID 35 (A): -1.750 -0.010 0.654 0.773 -0.116 0.206 RESID 36 (E): 0.484 0.181 -0.466 0.879 -0.046 -0.217 RESID 37 (R): -1.403 0.412 -1.062 -0.119 0.002 -0.308 RESID 38 (Y): -3.994 0.157 -1.398 -0.765 0.686 -0.509 RESID 39 (S): -3.380 -0.024 0.605 0.103 1.688 0.440 RESID 40 (A): 0.371 -0.417 0.226 2.043 -1.480 -0.564 RESID 41 (D): -4.362 -0.255 2.136 -0.671 -2.322 -0.487 RESID 42 (L): 10.996 -0.501 0.478 0.160 -0.411 0.562 RESID 43 (T): -1.167 -0.402 -0.059 0.786 0.192 -0.263 RESID 44 (N): 1.185 0.097 0.004 -0.296 -0.025 -0.067 RESID 45 (K): -2.155 0.008 -0.050 -0.899 0.989 0.254 RESID 46 (D): -3.350 -0.058 1.077 -1.277 -1.677 -0.291 RESID 47 (T): 1.094 -2.170 ----- 0.896 1.102 -0.299 RESID 48 (S): -1.053 -0.552 ----- -0.548 ----- 0.021 RESID 49 (K): -4.039 0.481 1.727 -1.239 0.526 -0.730 RESID 50 (W): 0.654 0.030 -1.543 -0.205 -0.750 -0.648 RESID 51 (N): -0.562 -0.208 0.381 -0.356 -1.967 0.166 RESID 52 (T): 1.032 0.087 -0.680 3.049 -0.895 -0.276 RESID 53 (D): 1.508 -0.085 0.794 1.176 -0.193 0.434 RESID 54 (E): -2.215 -0.108 1.200 0.050 0.767 -0.624 RESID 55 (K): -0.716 0.127 0.435 -0.931 -0.731 0.643 RESID 56 (V): 0.896 -0.214 0.217 -0.343 -0.068 0.509 RESID 57 (K): 4.242 -0.167 0.157 -0.034 0.442 0.151 RESID 58 (E): -1.245 -0.129 -1.287 0.662 0.456 -0.046 RESID 59 (L): -1.761 0.358 -0.361 -0.998 1.958 -0.540 RESID 60 (L): 1.257 0.081 1.679 0.339 1.666 -0.147 RESID 61 (N): 4.492 -0.149 -0.281 0.975 0.684 0.945 RESID 62 (E): 1.296 0.187 -0.438 0.176 -0.688 0.639 RESID 63 (K): 0.770 0.173 -0.489 -0.449 -0.850 -0.216 RESID 64 (A): 0.033 -0.750 -0.263 1.802 0.787 0.049 RESID 65 (V): -3.204 -0.227 2.013 2.540 -1.261 -0.253 RESID 66 (G): 5.610 ----- ----- 0.979 ----- 0.795 RESID 67 (I): 1.805 0.058 0.472 -0.879 ----- 0.010 RESID 68 (E): 5.671 -0.420 -0.130 1.679 2.092 1.081 RESID 69 (S): -4.517 -0.171 0.189 0.663 0.623 -0.409 RESID 70 (R): -2.115 0.007 -0.494 1.029 ----- -0.335 RESID 71 (L): -2.353 -0.018 1.274 0.697 -0.945 -0.107 RESID 72 (L): -0.659 -0.050 0.509 -0.385 0.823 0.111 RESID 73 (A): 1.754 0.154 1.110 0.684 0.241 -0.171 RESID 74 (I): 0.049 -0.536 1.338 -1.192 ----- -0.539 RESID 75 (A): 3.590 -0.167 -0.157 0.635 0.664 0.268 RESID 76 (K): 2.678 -0.635 0.712 1.363 0.980 0.140 RESID 77 (E): -2.161 0.185 -0.213 -1.085 ----- -0.174 RESID 78 (F): -0.837 -0.174 -2.460 ----- ----- -0.362 RESID 79 (H): 1.553 -0.146 ----- 1.203 ----- -0.573 RESID 80 (K): 2.273 -0.013 1.200 1.979 -0.902 -0.038 RESID 81 (L): 2.386 -0.261 -0.502 1.609 -0.997 0.566 RESID 82 (K): 3.366 ----- -1.890 2.805 2.114 -0.111 RESID 83 (S): -2.721 -0.253 -1.335 -0.982 1.128 -0.076 RESID 84 (V): -0.551 -0.020 1.950 0.462 ----- 0.030 RESID 85 (L): 2.700 -0.289 0.543 2.538 3.496 0.876 RESID 86 (C): -2.558 -0.456 -0.049 0.731 0.007 0.392 RESID 87 (T): -2.307 -0.425 0.240 -1.207 -0.154 -0.574 RESID 88 (G): -3.677 ----- 0.271 1.193 ----- 0.122 RESID 89 (V): -0.571 -0.038 -0.514 0.016 1.166 0.179 RESID 90 (N): 2.486 -0.109 -0.512 0.134 -0.321 -0.025 RESID 91 (E): 4.223 -0.609 0.950 2.987 ----- 0.075 RESID 92 (T): -0.782 -0.659 ----- ----- ----- 0.588 RESID 93 (P): ----- -0.142 -0.682 -0.077 0.145 ----- RESID 94 (A): -1.971 -0.499 0.087 1.813 -0.441 -0.184 RESID 95 (H): -6.334 0.185 -1.970 -1.666 2.914 -0.537 RESID 96 (V): -5.500 -0.187 1.188 0.353 0.532 0.253 RESID 97 (A): 2.243 0.008 -0.051 0.769 1.891 0.237 RESID 98 (N): -6.375 0.251 0.201 -2.108 -0.026 -0.601 RESID 99 (R): 0.281 0.412 -0.025 -0.881 -3.359 -0.134 RESID 100 (V): -2.691 -0.095 -1.940 0.533 -4.304 0.816 RESID 101 (S): 1.729 -1.578 ----- -0.213 ----- 0.208 RESID 102 (P): ----- ----- -0.780 0.677 0.234 ----- RESID 103 (G): -2.577 ----- 0.863 0.221 ----- -0.238 RESID 104 (D): -1.735 0.014 -0.214 0.304 -0.263 -0.196 RESID 105 (A): -0.525 -0.347 -0.908 0.470 0.695 0.209 RESID 106 (I): -3.194 -0.137 -0.328 -0.939 -0.773 -0.330 RESID 107 (S): -1.681 0.118 -0.189 1.673 1.258 -0.019 RESID 108 (M): -1.488 -0.467 -3.081 2.674 ----- 0.593 RESID 109 (L): -1.933 -0.068 -0.858 0.858 ----- -0.466 RESID 110 (Y): -3.325 -0.016 0.366 -0.611 1.049 -0.831 RESID 111 (V): -0.584 -0.177 -0.082 -0.358 0.715 -0.239 RESID 112 (L): -3.201 -0.040 -0.227 1.252 0.171 0.069 RESID 113 (S): -0.883 0.112 -0.006 0.549 -0.027 -0.624 RESID 114 (I): 2.375 0.066 1.501 0.430 0.420 -0.891 RESID 115 (T): 5.378 -0.317 0.350 1.470 -0.350 0.443 RESID 116 (H): -1.392 -0.776 1.240 3.580 1.441 0.967 RESID 117 (R): 1.306 -0.153 1.063 0.649 0.045 -0.419 RESID 118 (E): -0.414 0.115 1.619 0.162 2.580 -0.224 RESID 119 (L): -1.997 -0.140 0.495 -0.234 0.684 1.319 RESID 120 (S): 1.779 -0.130 -0.615 1.164 0.063 -0.221 RESID 121 (S): -1.557 0.021 0.815 -0.051 -0.095 -0.358 RESID 122 (L): 0.400 -0.064 -0.940 -0.128 ----- -0.684 RESID 123 (K): 0.863 -0.168 -0.151 1.351 0.618 -0.237 RESID 124 (N): -1.045 -0.019 0.106 -0.126 -0.302 -0.778 RESID 125 (K): 2.648 -0.358 -0.685 -1.144 -2.458 -0.020 RESID 126 (I): -3.481 0.345 0.405 0.753 0.127 -0.213 RESID 127 (D): -1.347 0.084 0.275 0.135 -0.039 -0.978 RESID 128 (E): -0.820 -0.053 1.608 0.573 0.192 -0.039 RESID 129 (W): 6.054 -0.092 1.453 2.096 1.096 1.156 RESID 130 (K): -3.313 -0.228 -0.148 0.283 1.064 0.533 RESID 131 (K): -0.439 0.002 0.221 0.304 0.219 -0.013 RESID 132 (V): 1.623 -0.277 1.912 2.531 -1.480 -0.134 RESID 133 (K): 3.813 -0.186 1.193 1.256 0.232 -0.068 RESID 134 (A): -0.581 -0.677 0.449 0.151 1.261 -0.125 RESID 135 (S): -6.181 0.126 -0.525 0.792 0.628 0.004 RESID 136 (E): 0.297 ----- -0.294 -0.453 0.324 -0.057 RESID 137 (D): -0.896 0.060 0.298 -0.478 -0.532 -0.131 RESID 138 (G): 1.600 ----- 0.527 0.832 ----- -0.052 RESID 139 (T): -1.284 -0.130 -0.190 0.904 0.887 0.365 RESID 140 (K): -0.413 0.398 1.844 -0.872 2.033 0.079 RESID 141 (V): 1.985 -0.283 0.107 1.573 ----- -0.035 RESID 142 (I): -2.897 -0.437 0.446 0.988 ----- -0.125 RESID 143 (Q): 2.340 -0.118 1.227 1.234 -0.123 0.671 RESID 144 (N): -5.664 -0.387 -0.397 0.674 -0.563 -1.348 RESID 145 (I): -12.497 0.398 -0.494 -0.869 -2.878 -0.380 RESID 146 (K): -0.953 -0.033 0.845 0.692 -1.202 -0.121 RESID 147 (D): 3.922 -0.410 0.466 1.843 1.181 -0.091 RESID 148 (D): 6.631 0.173 0.348 -0.207 0.088 0.293 RESID 149 (R): 0.248 0.070 -0.115 -0.185 ----- 1.502 RESID 150 (T): -8.242 0.500 0.492 -3.780 2.073 0.657 RESID 151 (N): 0.793 0.084 -0.179 0.804 0.069 0.057 RESID 152 (T): -4.997 -0.112 1.032 -1.994 -0.349 -0.254 RESID 153 (W): -0.122 -0.110 ----- 1.395 ----- 0.174 RESID 154 (F): 1.017 0.412 0.816 2.126 ----- -0.902 RESID 155 (V): 7.637 0.223 1.651 1.059 ----- 0.225 RESID 156 (A): -1.128 0.067 -0.841 -0.309 -0.191 -0.033 RESID 157 (H): -0.691 0.395 -2.619 0.123 -2.026 -0.496 RESID 158 (G): -1.639 ----- 0.170 1.230 ----- 0.053 RESID 159 (F): -4.582 0.076 -0.484 -0.274 1.777 -0.025 RESID 160 (K): -5.210 0.333 1.138 -1.589 -0.724 0.828 RESID 161 (V): -0.192 -0.341 1.836 2.466 -0.625 -0.061 RESID 162 (A): 0.784 -0.072 0.421 1.045 0.692 0.633 RESID 163 (E): -2.038 -0.076 -0.736 -1.233 -0.997 -0.363 RESID 164 (L): 2.454 0.073 1.297 -0.533 0.961 -0.554 RESID 165 (N): -1.053 -0.229 2.424 0.250 -2.442 -0.289 RESID 166 (D): -2.424 -0.170 0.844 -0.402 -3.218 -0.131 RESID 167 (V): -0.594 -0.119 1.355 1.564 -1.936 -0.567 RESID 168 (T): 0.345 0.238 -0.726 -0.928 1.616 -0.094 RESID 169 (L): -5.999 -0.122 0.397 0.020 0.056 -0.736 RESID 170 (E): -1.830 0.034 0.347 0.298 0.598 0.243 RESID 171 (K): -0.439 -0.043 0.188 0.619 ----- 0.234 RESID 172 (L): -2.434 -0.069 -0.381 0.619 0.290 -0.063 RESID 173 (A): -0.527 -0.220 0.678 0.272 0.379 0.140 RESID 174 (T): 0.550 -0.093 -0.329 1.688 0.558 -0.104 RESID 175 (V): -2.673 0.084 1.076 0.365 -0.394 -0.487 RESID 176 (V): -0.319 -0.019 1.248 1.944 -0.368 0.010 RESID 177 (N): -0.461 -0.004 0.972 0.683 0.278 0.211 RESID 178 (E): -1.761 -0.155 -1.326 0.193 -0.070 0.446 RESID 179 (L): -0.268 0.153 -0.880 0.798 1.676 -0.435 RESID 180 (V): 1.637 -0.086 0.533 1.472 0.643 0.207 RESID 181 (S): -1.624 0.241 -1.684 -0.318 0.613 0.197 RESID 182 (H): 4.314 -0.510 2.151 3.176 1.638 -0.225 RESID 183 (K): 4.195 0.027 0.485 -0.362 0.141 -0.307 RESID 184 (D): 5.123 0.252 0.521 1.477 0.377 2.646 RESID 185 (M): 2.408 -0.040 0.297 0.952 2.527 0.220 RESID 186 (I): -0.888 -0.049 0.628 0.552 ----- 0.119 RESID 187 (Y): -2.127 -0.059 1.556 0.073 6.699 0.074 RESID 188 (I): -1.008 -0.098 -1.180 2.010 1.276 0.063 RESID 189 (N): 0.540 0.036 1.620 -0.010 -0.452 -0.207 RESID 190 (D): -0.801 -0.101 0.759 0.725 0.182 0.775 RESID 191 (A): -1.101 0.075 0.654 0.178 0.238 -0.198 RESID 192 (M): -1.874 0.325 0.223 -0.706 ----- -0.070 RESID 193 (K): 0.268 0.107 -0.983 0.882 0.806 -0.213 RESID 194 (Q): -2.148 0.265 -1.278 -0.819 0.640 -0.131 RESID 195 (N): -1.789 0.542 -1.252 -0.929 ----- -0.319 RESID 196 (V): 4.533 -0.242 ----- -0.690 ----- -0.209 RESID 197 (D): 0.018 0.086 -0.796 -1.396 -0.223 0.653 RESID 198 (K): -2.011 0.230 -1.866 -2.047 0.704 -0.188 RESID 199 (W): 2.675 0.137 -1.483 -0.746 1.522 -0.710 RESID 200 (T): -2.144 0.373 -0.975 -4.283 2.591 0.109 RESID 201 (K): 0.369 -0.383 -0.825 -0.336 0.780 0.121 RESID 202 (E): -0.382 -0.044 -0.178 -0.381 -0.141 -0.123 RESID 203 (E): 2.304 -0.104 -0.976 0.346 0.732 -0.594 RESID 204 (S): -0.253 -0.182 0.035 -0.349 1.508 -0.225 RESID 205 (E): -1.080 -0.008 0.029 -0.564 0.040 -0.301 RESID 206 (R): 0.666 -0.054 -0.096 -0.200 0.499 -0.122 RESID 207 (L): -0.377 -0.164 0.665 -0.072 -0.108 -0.322 RESID 208 (A): 0.579 0.056 -0.060 -0.242 0.487 -0.081 RESID 209 (M): -1.689 0.211 -0.300 -1.396 -0.112 -0.414 RESID 210 (M): 1.105 0.096 -0.327 -1.548 0.335 -0.424 RESID 211 (A): 1.849 -0.034 -0.178 -0.475 0.737 -0.237 RESID 212 (E): 1.332 0.051 -0.643 -0.319 0.387 0.014 RESID 213 (Q): 1.199 0.011 0.590 -0.418 -1.274 0.510 RESID 214 (G): 2.124 ----- 2.085 0.301 ----- -0.564 RESID 215 (I): 3.787 -0.346 2.865 2.695 -3.135 0.226 RESID 216 (S): 0.760 -0.222 0.628 1.680 1.918 -0.194 RESID 217 (G): -1.918 ----- 0.852 0.836 ----- 0.192 RESID 218 (A): -2.285 -0.317 0.700 1.425 -1.236 -0.120 RESID 219 (K): 0.679 0.090 -0.166 -0.088 -1.557 -0.473 RESID 220 (G): -0.222 ----- -0.086 0.302 ----- 0.361 RESID 221 (K): 0.355 0.230 0.245 -0.733 0.472 0.144 RESID 222 (K): 3.621 0.367 -0.038 -0.689 1.270 0.354 DATA CS_STAT_INFO N RMS: 2.951 ppm Count: 218 Average Difference: 0.487 +/- 2.917 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 227 Average Difference: 0.076 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 0.986 ppm Count: 207 Average Difference: -0.201 +/- 0.968 ppm DATA CS_STAT_INFO CA RMS: 1.202 ppm Count: 213 Average Difference: -0.370 +/- 1.146 ppm DATA CS_STAT_INFO CB RMS: 1.451 ppm Count: 175 Average Difference: -0.250 +/- 1.433 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 218 Average Difference: 0.018 +/- 0.473 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.245 4.245 5.095 -0.850 RESID 2 (S): CA 58.820 58.820 57.848 0.972 RESID 2 (S): CB 64.100 64.100 65.480 -1.380 RESID 3 (G): N 110.620 110.620 111.427 -0.807 RESID 3 (G): C 174.320 174.320 173.659 0.661 RESID 3 (G): CA 45.560 45.560 44.795 0.765 RESID 3 (G): H 8.380 8.380 8.093 0.287 RESID 4 (I): N 119.570 119.570 120.930 -1.360 RESID 4 (I): HA 4.129 4.129 4.151 -0.022 RESID 4 (I): C 176.560 176.560 176.282 0.278 RESID 4 (I): CA 61.650 61.650 60.857 0.793 RESID 4 (I): CB 38.820 38.820 39.077 -0.257 RESID 4 (I): H 7.943 7.943 8.193 -0.250 RESID 5 (E): N 124.160 124.160 125.512 -1.352 RESID 5 (E): HA 4.244 4.244 4.213 0.031 RESID 5 (E): C 177.130 177.130 176.731 0.399 RESID 5 (E): CA 57.330 57.330 56.586 0.744 RESID 5 (E): CB 33.380 33.380 30.207 3.173 RESID 5 (E): H 8.528 8.528 8.442 0.086 RESID 6 (G): N 109.710 109.710 110.384 -0.674 RESID 6 (G): C 173.890 173.890 174.464 -0.574 RESID 6 (G): CA 45.600 45.600 44.610 0.990 RESID 6 (G): H 8.327 8.327 8.547 -0.221 RESID 7 (C): N 120.930 120.930 122.690 -1.760 RESID 7 (C): H 8.611 8.611 8.403 0.208 RESID 8 (T): N 115.240 115.240 124.252 -9.012 RESID 8 (T): HA 4.344 4.344 4.319 0.025 RESID 8 (T): H 8.341 8.341 8.724 -0.383 RESID 9 (E): N 122.780 122.780 125.099 -2.319 RESID 9 (E): H 8.446 8.446 7.943 0.503 RESID 10 (D): N 120.950 120.950 121.970 -1.020 RESID 10 (D): HA 4.544 4.544 4.820 -0.276 RESID 10 (D): H 8.168 8.168 8.390 -0.222 RESID 11 (E): N 121.130 121.130 123.014 -1.884 RESID 11 (E): HA 4.209 4.209 4.366 -0.157 RESID 11 (E): H 8.225 8.225 8.664 -0.439 RESID 12 (K): N 121.960 121.960 121.073 0.887 RESID 12 (K): HA 4.282 4.282 4.108 0.174 RESID 12 (K): C 176.830 176.830 175.923 0.907 RESID 12 (K): H 8.236 8.236 7.822 0.414 RESID 13 (R): N 122.180 122.180 124.767 -2.587 RESID 13 (R): HA 4.323 4.323 4.603 -0.280 RESID 13 (R): C 176.190 176.190 175.074 1.116 RESID 13 (R): CA 56.560 56.560 55.550 1.010 RESID 13 (R): CB 31.320 31.320 31.552 -0.232 RESID 13 (R): H 8.206 8.206 8.425 -0.219 RESID 14 (D): N 121.150 121.150 123.977 -2.827 RESID 14 (D): HA 4.620 4.620 4.695 -0.075 RESID 14 (D): C 176.260 176.260 175.705 0.555 RESID 14 (D): CA 54.670 54.670 54.044 0.626 RESID 14 (D): CB 41.380 41.380 41.382 -0.002 RESID 14 (D): H 8.316 8.316 8.782 -0.466 RESID 15 (S): N 115.650 115.650 116.229 -0.579 RESID 15 (S): HA 4.432 4.432 4.262 0.170 RESID 15 (S): C 174.600 174.600 173.907 0.693 RESID 15 (S): CA 58.780 58.780 58.415 0.365 RESID 15 (S): CB 64.020 64.020 63.320 0.700 RESID 15 (S): H 8.138 8.138 8.383 -0.245 RESID 16 (V): N 121.790 121.790 121.997 -0.207 RESID 16 (V): HA 4.093 4.093 3.919 0.174 RESID 16 (V): C 176.210 176.210 175.716 0.494 RESID 16 (V): CA 62.720 62.720 62.429 0.291 RESID 16 (V): H 8.058 8.058 8.089 -0.031 RESID 17 (V): N 123.660 123.660 128.503 -4.843 RESID 17 (V): HA 4.065 4.065 4.262 -0.197 RESID 17 (V): C 176.130 176.130 175.678 0.452 RESID 17 (V): CA 62.590 62.590 61.708 0.882 RESID 17 (V): CB 32.900 32.900 33.211 -0.311 RESID 17 (V): H 8.090 8.090 8.193 -0.103 RESID 18 (E): N 125.070 125.070 126.132 -1.062 RESID 18 (E): HA 4.245 4.245 4.506 -0.261 RESID 18 (E): C 176.960 176.960 175.676 1.284 RESID 18 (E): CA 56.940 56.940 55.735 1.205 RESID 18 (E): CB 30.450 30.450 30.315 0.135 RESID 18 (E): H 8.397 8.397 8.482 -0.085 RESID 19 (G): N 110.370 110.370 110.679 -0.309 RESID 19 (G): C 174.020 174.020 173.715 0.305 RESID 19 (G): CA 45.520 45.520 44.021 1.499 RESID 19 (G): H 8.353 8.353 8.375 -0.022 RESID 20 (A): N 123.490 123.490 120.050 3.440 RESID 20 (A): HA 4.294 4.294 4.115 0.179 RESID 20 (A): C 177.730 177.730 175.297 2.433 RESID 20 (A): CA 52.880 52.880 52.316 0.564 RESID 20 (A): CB 19.710 19.710 18.194 1.516 RESID 20 (A): H 8.046 8.046 8.266 -0.220 RESID 21 (T): N 112.200 112.200 113.107 -0.907 RESID 21 (T): HA 4.266 4.266 4.611 -0.345 RESID 21 (T): C 174.470 174.470 173.722 0.748 RESID 21 (T): CA 61.900 61.900 61.279 0.621 RESID 21 (T): CB 69.940 69.940 69.820 0.120 RESID 21 (T): H 7.939 7.939 7.989 -0.050 RESID 22 (S): N 117.710 117.710 121.131 -3.421 RESID 22 (S): HA 4.461 4.461 4.593 -0.132 RESID 22 (S): C 174.740 174.740 174.145 0.595 RESID 22 (S): CA 58.310 58.310 58.456 -0.146 RESID 22 (S): CB 64.330 64.330 63.861 0.470 RESID 22 (S): H 8.122 8.122 8.906 -0.784 RESID 23 (V): N 120.800 120.800 123.951 -3.151 RESID 23 (V): HA 4.072 4.072 4.197 -0.125 RESID 23 (V): C 175.890 175.890 174.997 0.893 RESID 23 (V): CA 62.890 62.890 62.425 0.465 RESID 23 (V): CB 32.820 32.820 30.391 2.429 RESID 23 (V): H 8.099 8.099 8.498 -0.399 RESID 24 (E): N 123.090 123.090 121.896 1.194 RESID 24 (E): HA 4.201 4.201 4.260 -0.059 RESID 24 (E): C 175.940 175.940 174.381 1.559 RESID 24 (E): CA 56.560 56.560 56.814 -0.254 RESID 24 (E): CB 30.530 30.530 30.937 -0.407 RESID 24 (E): H 8.294 8.294 7.658 0.636 RESID 25 (A): N 124.300 124.300 123.900 0.400 RESID 25 (A): HA 4.303 4.303 4.551 -0.248 RESID 25 (A): C 177.580 177.580 175.945 1.635 RESID 25 (A): CA 52.320 52.320 51.416 0.904 RESID 25 (A): CB 19.870 19.870 20.502 -0.632 RESID 25 (A): H 7.887 7.887 8.125 -0.238 RESID 26 (S): N 118.630 118.630 114.326 4.304 RESID 26 (S): HA 4.403 4.403 4.450 -0.047 RESID 26 (S): C 174.930 174.930 175.720 -0.790 RESID 26 (S): CA 57.540 57.540 57.272 0.268 RESID 26 (S): CB 65.360 65.360 64.064 1.296 RESID 26 (S): H 8.614 8.614 8.300 0.314 RESID 27 (L): N 123.760 123.760 122.862 0.898 RESID 27 (L): HA 4.193 4.193 3.990 0.203 RESID 27 (L): C 177.730 177.730 178.350 -0.620 RESID 27 (L): CA 58.480 58.480 57.957 0.523 RESID 27 (L): CB 39.990 39.990 41.204 -1.214 RESID 27 (L): H 9.040 9.040 8.414 0.626 RESID 28 (K): N 117.640 117.640 120.281 -2.641 RESID 28 (K): HA 3.290 3.290 3.362 -0.072 RESID 28 (K): C 178.000 178.000 177.993 0.007 RESID 28 (K): CA 60.920 60.920 59.271 1.649 RESID 28 (K): CB 32.300 32.300 31.893 0.407 RESID 28 (K): H 7.465 7.465 7.293 0.172 RESID 29 (E): N 118.120 118.120 117.367 0.753 RESID 29 (E): HA 4.013 4.013 4.160 -0.147 RESID 29 (E): C 180.120 180.120 179.017 1.103 RESID 29 (E): CA 59.510 59.510 58.477 1.033 RESID 29 (E): H 7.496 7.496 8.242 -0.746 RESID 30 (Q): N 120.700 120.700 120.854 -0.154 RESID 30 (Q): HA 4.016 4.016 4.172 -0.156 RESID 30 (Q): C 178.150 178.150 178.515 -0.365 RESID 30 (Q): CA 60.060 60.060 58.761 1.300 RESID 30 (Q): CB 29.270 29.270 28.489 0.781 RESID 30 (Q): H 8.619 8.619 8.319 0.300 RESID 31 (I): N 118.240 118.240 119.972 -1.732 RESID 31 (I): HA 3.789 3.789 3.705 0.084 RESID 31 (I): C 177.900 177.900 177.528 0.372 RESID 31 (I): CA 65.240 65.240 65.684 -0.444 RESID 31 (I): CB 30.610 30.610 37.727 -7.117 RESID 31 (I): H 8.556 8.556 7.929 0.627 RESID 32 (D): N 119.490 119.490 120.745 -1.255 RESID 32 (D): HA 4.289 4.289 4.374 -0.085 RESID 32 (D): C 178.490 178.490 178.277 0.213 RESID 32 (D): CA 58.140 58.140 58.124 0.016 RESID 32 (D): CB 41.270 41.270 40.960 0.310 RESID 32 (D): H 8.392 8.392 8.072 0.320 RESID 33 (W): N 121.060 121.060 122.452 -1.392 RESID 33 (W): HA 4.116 4.116 4.381 -0.265 RESID 33 (W): C 179.730 179.730 178.075 1.655 RESID 33 (W): CA 63.100 63.100 61.290 1.810 RESID 33 (W): H 8.323 8.323 7.854 0.469 RESID 34 (L): N 120.790 120.790 120.446 0.344 RESID 34 (L): HA 3.808 3.808 3.639 0.169 RESID 34 (L): C 179.240 179.240 178.657 0.583 RESID 34 (L): CA 58.910 58.910 57.869 1.041 RESID 34 (L): H 9.039 9.039 8.046 0.993 RESID 35 (A): N 119.500 119.500 121.481 -1.981 RESID 35 (A): HA 4.336 4.336 4.177 0.159 RESID 35 (A): C 180.670 180.670 179.384 1.286 RESID 35 (A): CA 55.740 55.740 55.208 0.532 RESID 35 (A): CB 18.760 18.760 18.353 0.407 RESID 35 (A): H 8.745 8.745 8.553 0.192 RESID 36 (E): N 117.270 117.270 117.705 -0.435 RESID 36 (E): HA 4.302 4.302 4.044 0.258 RESID 36 (E): C 177.540 177.540 178.266 -0.726 RESID 36 (E): CA 58.870 58.870 58.464 0.406 RESID 36 (E): CB 29.660 29.660 29.705 -0.045 RESID 36 (E): H 7.833 7.833 8.207 -0.374 RESID 37 (R): N 117.340 117.340 118.090 -0.750 RESID 37 (R): HA 4.355 4.355 3.878 0.477 RESID 37 (R): C 177.190 177.190 178.002 -0.812 RESID 37 (R): CA 57.370 57.370 57.841 -0.471 RESID 37 (R): CB 29.980 29.980 29.616 0.364 RESID 37 (R): H 7.439 7.439 7.657 -0.218 RESID 38 (Y): N 115.590 115.590 117.853 -2.263 RESID 38 (Y): HA 4.557 4.557 4.398 0.159 RESID 38 (Y): C 174.530 174.530 176.188 -1.658 RESID 38 (Y): CA 58.870 58.870 59.930 -1.060 RESID 38 (Y): CB 39.850 39.850 39.895 -0.045 RESID 38 (Y): H 7.387 7.387 7.740 -0.353 RESID 39 (S): N 111.080 111.080 114.805 -3.725 RESID 39 (S): HA 4.688 4.688 4.548 0.140 RESID 39 (S): C 173.630 173.630 173.359 0.271 RESID 39 (S): CA 56.980 56.980 57.585 -0.605 RESID 39 (S): CB 64.180 64.180 62.669 1.511 RESID 39 (S): H 7.866 7.866 7.822 0.044 RESID 40 (A): N 124.560 124.560 123.443 1.117 RESID 40 (A): HA 4.068 4.068 4.403 -0.335 RESID 40 (A): C 175.320 175.320 175.581 -0.261 RESID 40 (A): CA 52.830 52.830 50.669 2.161 RESID 40 (A): CB 19.710 19.710 20.913 -1.203 RESID 40 (A): H 6.600 6.600 6.997 -0.397 RESID 41 (D): N 117.360 117.360 122.832 -5.472 RESID 41 (D): HA 4.343 4.343 4.589 -0.246 RESID 41 (D): C 177.450 177.450 176.221 1.229 RESID 41 (D): CA 52.700 52.700 54.325 -1.625 RESID 41 (D): CB 40.330 40.330 42.067 -1.737 RESID 41 (D): H 7.983 7.983 8.454 -0.471 RESID 42 (L): N 126.760 126.760 119.967 6.793 RESID 42 (L): HA 4.357 4.357 4.881 -0.524 RESID 42 (L): C 178.110 178.110 177.735 0.375 RESID 42 (L): CA 54.290 54.290 54.315 -0.025 RESID 42 (L): CB 41.120 41.120 42.203 -1.083 RESID 42 (L): H 8.930 8.930 8.266 0.664 RESID 43 (T): N 116.560 116.560 118.576 -2.016 RESID 43 (T): HA 3.787 3.787 4.067 -0.280 RESID 43 (T): C 175.430 175.430 175.689 -0.259 RESID 43 (T): CA 66.570 66.570 66.805 -0.235 RESID 43 (T): CB 69.230 69.230 68.657 0.573 RESID 43 (T): H 8.338 8.338 9.074 -0.736 RESID 44 (N): N 117.490 117.490 116.798 0.692 RESID 44 (N): HA 4.736 4.736 4.626 0.110 RESID 44 (N): C 174.620 174.620 174.667 -0.047 RESID 44 (N): CA 53.480 53.480 54.275 -0.795 RESID 44 (N): CB 38.590 38.590 38.611 -0.021 RESID 44 (N): H 8.511 8.511 8.334 0.177 RESID 45 (K): N 119.040 119.040 121.584 -2.544 RESID 45 (K): HA 4.433 4.433 4.369 0.064 RESID 45 (K): C 175.320 175.320 175.380 -0.060 RESID 45 (K): CA 54.720 54.720 55.870 -1.150 RESID 45 (K): CB 33.850 33.850 33.428 0.421 RESID 45 (K): H 7.494 7.494 7.532 -0.038 RESID 46 (D): N 122.020 122.020 126.003 -3.983 RESID 46 (D): HA 4.688 4.688 4.604 0.084 RESID 46 (D): C 177.200 177.200 175.840 1.360 RESID 46 (D): CA 53.050 53.050 54.914 -1.864 RESID 46 (D): CB 40.250 40.250 41.267 -1.017 RESID 46 (D): H 8.480 8.480 8.659 -0.179 RESID 47 (T): N 116.770 116.770 116.306 0.464 RESID 47 (T): HA 2.443 2.443 4.628 -2.185 RESID 47 (T): CA 61.430 61.430 60.393 1.037 RESID 47 (T): CB 68.990 68.990 69.096 -0.106 RESID 47 (T): H 8.032 8.032 7.992 0.040 RESID 48 (S): N 119.890 119.890 122.869 -2.979 RESID 48 (S): HA 4.071 4.071 4.494 -0.423 RESID 48 (S): CA 57.450 57.450 57.620 -0.170 RESID 48 (S): H 8.280 8.280 8.822 -0.542 RESID 49 (K): N 119.290 119.290 124.254 -4.964 RESID 49 (K): HA 4.587 4.587 4.074 0.513 RESID 49 (K): C 177.220 177.220 175.201 2.019 RESID 49 (K): CA 55.400 55.400 56.774 -1.374 RESID 49 (K): CB 31.800 31.800 32.290 -0.490 RESID 49 (K): H 7.906 7.906 8.474 -0.568 RESID 50 (W): N 121.730 121.730 120.969 0.761 RESID 50 (W): HA 4.693 4.693 4.582 0.111 RESID 50 (W): C 175.250 175.250 177.066 -1.816 RESID 50 (W): CA 56.600 56.600 55.540 1.060 RESID 50 (W): CB 28.320 28.320 29.731 -1.411 RESID 50 (W): H 7.753 7.753 8.294 -0.541 RESID 51 (N): N 126.500 126.500 123.310 3.190 RESID 51 (N): HA 5.095 5.095 5.194 -0.099 RESID 51 (N): C 175.900 175.900 175.900 0.000 RESID 51 (N): CA 52.410 52.410 52.882 -0.472 RESID 51 (N): CB 36.380 36.380 37.803 -1.423 RESID 51 (N): H 8.963 8.963 8.745 0.218 RESID 52 (T): N 118.050 118.050 117.558 0.492 RESID 52 (T): HA 4.214 4.214 4.103 0.111 RESID 52 (T): C 174.910 174.910 175.577 -0.667 RESID 52 (T): CA 69.130 69.130 66.825 2.305 RESID 52 (T): CB 68.360 68.360 69.152 -0.792 RESID 52 (T): H 7.685 7.685 7.984 -0.299 RESID 53 (D): N 122.020 122.020 120.582 1.438 RESID 53 (D): HA 4.248 4.248 4.351 -0.103 RESID 53 (D): C 178.620 178.620 177.768 0.852 RESID 53 (D): CA 58.480 58.480 57.517 0.963 RESID 53 (D): CB 40.090 40.090 39.930 0.160 RESID 53 (D): H 8.916 8.916 8.870 0.046 RESID 54 (E): N 118.130 118.130 120.761 -2.631 RESID 54 (E): HA 3.909 3.909 4.110 -0.201 RESID 54 (E): C 179.260 179.260 178.389 0.871 RESID 54 (E): CA 59.590 59.590 59.195 0.395 RESID 54 (E): CB 30.060 30.060 29.549 0.511 RESID 54 (E): H 7.753 7.753 8.458 -0.705 RESID 55 (K): N 119.200 119.200 118.670 0.530 RESID 55 (K): HA 4.256 4.256 4.138 0.118 RESID 55 (K): C 179.390 179.390 179.252 0.138 RESID 55 (K): CA 57.920 57.920 59.210 -1.290 RESID 55 (K): CB 31.400 31.400 32.841 -1.441 RESID 55 (K): H 8.090 8.090 7.505 0.585 RESID 56 (V): N 116.800 116.800 116.194 0.606 RESID 56 (V): HA 3.735 3.735 3.995 -0.260 RESID 56 (V): C 177.770 177.770 177.351 0.419 RESID 56 (V): CA 65.240 65.240 65.617 -0.377 RESID 56 (V): CB 31.160 31.160 31.496 -0.336 RESID 56 (V): H 8.377 8.377 8.474 -0.097 RESID 57 (K): N 125.540 125.540 121.325 4.215 RESID 57 (K): HA 4.054 4.054 4.170 -0.116 RESID 57 (K): C 178.370 178.370 178.821 -0.451 RESID 57 (K): CA 59.890 59.890 59.771 0.119 RESID 57 (K): CB 32.660 32.660 32.262 0.398 RESID 57 (K): H 8.070 8.070 8.091 -0.021 RESID 58 (E): N 116.720 116.720 119.153 -2.433 RESID 58 (E): HA 4.052 4.052 4.205 -0.153 RESID 58 (E): C 177.170 177.170 178.430 -1.260 RESID 58 (E): CA 59.380 59.380 58.763 0.617 RESID 58 (E): CB 30.060 30.060 29.634 0.426 RESID 58 (E): H 7.511 7.511 7.680 -0.169 RESID 59 (L): N 115.750 115.750 119.383 -3.633 RESID 59 (L): HA 4.556 4.556 4.507 0.049 RESID 59 (L): C 177.370 177.370 177.478 -0.108 RESID 59 (L): CA 56.430 56.430 56.826 -0.396 RESID 59 (L): CB 44.990 44.990 43.294 1.696 RESID 59 (L): H 7.372 7.372 7.788 -0.416 RESID 60 (L): N 114.170 114.170 116.307 -2.137 RESID 60 (L): HA 4.542 4.542 5.069 -0.527 RESID 60 (L): C 177.110 177.110 176.416 0.694 RESID 60 (L): CA 54.120 54.120 54.224 -0.104 RESID 60 (L): CB 45.220 45.220 44.614 0.606 RESID 60 (L): H 7.969 7.969 8.330 -0.361 RESID 61 (N): N 121.520 121.520 115.653 5.867 RESID 61 (N): HA 4.396 4.396 4.725 -0.329 RESID 61 (N): C 176.230 176.230 175.570 0.660 RESID 61 (N): CA 55.060 55.060 53.520 1.540 RESID 61 (N): CB 38.110 38.110 38.312 -0.202 RESID 61 (N): H 8.829 8.829 8.186 0.643 RESID 62 (E): N 123.980 123.980 121.024 2.956 RESID 62 (E): HA 4.252 4.252 4.235 0.017 RESID 62 (E): C 177.770 177.770 178.094 -0.324 RESID 62 (E): CA 59.510 59.510 58.299 1.211 RESID 62 (E): CB 28.400 28.400 29.012 -0.612 RESID 62 (E): H 9.516 9.516 8.934 0.582 RESID 63 (K): N 118.120 118.120 120.408 -2.288 RESID 63 (K): HA 4.421 4.421 4.189 0.232 RESID 63 (K): C 176.470 176.470 177.708 -1.238 RESID 63 (K): CA 57.240 57.240 58.713 -1.473 RESID 63 (K): CB 31.950 31.950 32.059 -0.109 RESID 63 (K): H 7.821 7.821 8.513 -0.692 RESID 64 (A): N 119.880 119.880 121.370 -1.490 RESID 64 (A): HA 3.947 3.947 4.668 -0.721 RESID 64 (A): C 176.280 176.280 176.399 -0.119 RESID 64 (A): CA 53.130 53.130 50.970 2.160 RESID 64 (A): CB 20.980 20.980 19.521 1.458 RESID 64 (A): H 7.764 7.764 7.439 0.325 RESID 65 (V): N 116.870 116.870 120.414 -3.544 RESID 65 (V): HA 3.733 3.733 3.837 -0.104 RESID 65 (V): C 178.430 178.430 176.614 1.816 RESID 65 (V): CA 64.980 64.980 64.664 0.316 RESID 65 (V): CB 31.640 31.640 31.843 -0.203 RESID 65 (V): H 6.925 6.925 7.441 -0.516 RESID 66 (G): N 119.750 119.750 112.399 7.351 RESID 66 (G): CA 46.420 46.420 44.729 1.691 RESID 66 (G): H 9.513 9.513 8.480 1.033 RESID 67 (I): N 121.870 121.870 120.453 1.417 RESID 67 (I): HA 3.993 3.993 3.894 0.099 RESID 67 (I): C 176.960 176.960 177.321 -0.361 RESID 67 (I): CA 61.990 61.990 64.210 -2.220 RESID 67 (I): H 8.067 8.067 8.097 -0.030 RESID 68 (E): N 125.190 125.190 118.710 6.480 RESID 68 (E): HA 3.700 3.700 4.039 -0.339 RESID 68 (E): C 178.240 178.240 178.473 -0.233 RESID 68 (E): CA 61.730 61.730 59.896 1.834 RESID 68 (E): CB 30.060 30.060 27.999 2.061 RESID 68 (E): H 9.761 9.761 8.905 0.856 RESID 69 (S): N 111.880 111.880 116.963 -5.083 RESID 69 (S): HA 4.170 4.170 4.306 -0.136 RESID 69 (S): C 177.070 177.070 176.872 0.198 RESID 69 (S): CA 62.260 62.260 61.884 0.376 RESID 69 (S): CB 63.030 63.030 62.473 0.557 RESID 69 (S): H 8.038 8.038 8.407 -0.369 RESID 70 (R): N 121.310 121.310 122.868 -1.558 RESID 70 (R): HA 4.176 4.176 4.203 -0.027 RESID 70 (R): C 178.090 178.090 178.668 -0.578 RESID 70 (R): CA 59.660 59.660 58.523 1.137 RESID 70 (R): H 7.245 7.245 8.114 -0.869 RESID 71 (L): N 117.950 117.950 120.773 -2.823 RESID 71 (L): HA 3.925 3.925 3.964 -0.039 RESID 71 (L): C 179.860 179.860 178.596 1.264 RESID 71 (L): CA 58.850 58.850 58.347 0.503 RESID 71 (L): CB 40.720 40.720 41.614 -0.894 RESID 71 (L): H 8.484 8.484 8.752 -0.268 RESID 72 (L): N 119.480 119.480 119.643 -0.163 RESID 72 (L): HA 3.997 3.997 4.016 -0.019 RESID 72 (L): C 179.330 179.330 178.611 0.719 RESID 72 (L): CA 58.180 58.180 58.247 -0.067 RESID 72 (L): CB 41.840 41.840 40.886 0.954 RESID 72 (L): H 8.455 8.455 8.466 -0.011 RESID 73 (A): N 123.470 123.470 121.733 1.737 RESID 73 (A): HA 4.161 4.161 3.923 0.238 RESID 73 (A): C 180.980 180.980 179.826 1.154 RESID 73 (A): CA 55.750 55.750 55.058 0.692 RESID 73 (A): CB 18.480 18.480 18.180 0.300 RESID 73 (A): H 7.649 7.649 7.725 -0.076 RESID 74 (I): N 118.760 118.760 118.695 0.065 RESID 74 (I): HA 3.294 3.294 3.538 -0.244 RESID 74 (I): C 179.130 179.130 177.606 1.524 RESID 74 (I): CA 63.890 63.890 65.093 -1.202 RESID 74 (I): H 7.796 7.796 8.126 -0.330 RESID 75 (A): N 127.070 127.070 122.759 4.311 RESID 75 (A): HA 3.838 3.838 4.197 -0.359 RESID 75 (A): C 178.840 178.840 179.010 -0.170 RESID 75 (A): CA 56.020 56.020 55.569 0.451 RESID 75 (A): CB 19.090 19.090 18.296 0.794 RESID 75 (A): H 8.895 8.895 8.617 0.278 RESID 76 (K): N 120.200 120.200 117.650 2.550 RESID 76 (K): HA 2.765 2.765 3.415 -0.650 RESID 76 (K): C 179.440 179.440 178.827 0.613 RESID 76 (K): CA 60.250 60.250 58.825 1.425 RESID 76 (K): CB 32.530 32.530 31.226 1.304 RESID 76 (K): H 8.150 8.150 8.097 0.053 RESID 77 (E): N 118.400 118.400 120.115 -1.715 RESID 77 (E): HA 4.310 4.310 4.148 0.162 RESID 77 (E): C 178.960 178.960 178.595 0.365 RESID 77 (E): CA 58.220 58.220 58.755 -0.535 RESID 77 (E): H 7.547 7.547 7.420 0.127 RESID 78 (F): N 118.020 118.020 120.481 -2.461 RESID 78 (F): HA 4.171 4.171 4.272 -0.101 RESID 78 (F): C 175.570 175.570 177.681 -2.111 RESID 78 (F): H 8.460 8.460 8.642 -0.182 RESID 79 (H): N 122.700 122.700 120.328 2.372 RESID 79 (H): HA 4.131 4.131 4.198 -0.067 RESID 79 (H): CA 61.720 61.720 60.801 0.919 RESID 79 (H): H 8.349 8.349 8.990 -0.641 RESID 80 (K): N 120.920 120.920 119.507 1.413 RESID 80 (K): HA 4.146 4.146 4.114 0.032 RESID 80 (K): C 179.530 179.530 178.819 0.711 RESID 80 (K): CA 60.480 60.480 59.180 1.300 RESID 80 (K): CB 31.070 31.070 32.360 -1.290 RESID 80 (K): H 8.256 8.256 8.139 0.117 RESID 81 (L): N 120.720 120.720 120.071 0.649 RESID 81 (L): HA 3.949 3.949 4.215 -0.266 RESID 81 (L): C 177.830 177.830 179.322 -1.492 RESID 81 (L): CA 58.980 58.980 57.740 1.240 RESID 81 (L): CB 41.280 41.280 42.260 -0.980 RESID 81 (L): H 8.337 8.337 7.921 0.416 RESID 82 (K): N 120.620 120.620 119.238 1.382 RESID 82 (K): C 177.190 177.190 178.811 -1.621 RESID 82 (K): CA 60.890 60.890 57.821 3.069 RESID 82 (K): CB 35.030 35.030 31.753 3.277 RESID 82 (K): H 8.349 8.349 8.794 -0.445 RESID 83 (S): N 113.010 113.010 114.543 -1.533 RESID 83 (S): HA 3.959 3.959 4.260 -0.301 RESID 83 (S): C 175.150 175.150 175.863 -0.713 RESID 83 (S): CA 60.920 60.920 61.529 -0.609 RESID 83 (S): CB 63.390 63.390 62.820 0.570 RESID 83 (S): H 8.335 8.335 8.381 -0.046 RESID 84 (V): N 120.960 120.960 120.107 0.853 RESID 84 (V): HA 3.851 3.851 3.954 -0.103 RESID 84 (V): C 178.670 178.670 176.839 1.831 RESID 84 (V): CA 65.280 65.280 64.556 0.724 RESID 84 (V): H 7.762 7.762 7.373 0.389 RESID 85 (L): N 118.800 118.800 120.628 -1.828 RESID 85 (L): HA 4.038 4.038 4.462 -0.424 RESID 85 (L): C 177.110 177.110 176.009 1.101 RESID 85 (L): CA 58.480 58.480 56.063 2.417 RESID 85 (L): CB 45.770 45.770 44.429 1.341 RESID 85 (L): H 8.195 8.195 7.369 0.826 RESID 86 (C): N 115.230 115.230 118.712 -3.482 RESID 86 (C): HA 5.066 5.066 5.425 -0.359 RESID 86 (C): C 174.420 174.420 175.068 -0.648 RESID 86 (C): CA 58.950 58.950 57.777 1.173 RESID 86 (C): CB 30.140 30.140 28.012 2.128 RESID 86 (C): H 8.461 8.461 8.827 -0.366 RESID 87 (T): N 116.950 116.950 121.046 -4.096 RESID 87 (T): HA 3.916 3.916 4.271 -0.355 RESID 87 (T): C 175.890 175.890 175.623 0.267 RESID 87 (T): CA 62.800 62.800 64.420 -1.620 RESID 87 (T): CB 69.470 69.470 68.914 0.556 RESID 87 (T): H 8.118 8.118 8.771 -0.653 RESID 88 (G): N 111.400 111.400 113.491 -2.091 RESID 88 (G): C 174.280 174.280 174.063 0.217 RESID 88 (G): CA 46.500 46.500 45.149 1.351 RESID 88 (G): H 8.699 8.699 8.667 0.032 RESID 89 (V): N 121.000 121.000 121.727 -0.727 RESID 89 (V): HA 4.108 4.108 4.159 -0.051 RESID 89 (V): C 175.190 175.190 174.750 0.440 RESID 89 (V): CA 61.690 61.690 61.244 0.446 RESID 89 (V): CB 33.530 33.530 31.420 2.110 RESID 89 (V): H 7.719 7.719 7.463 0.256 RESID 90 (N): N 127.350 127.350 124.995 2.355 RESID 90 (N): HA 4.699 4.699 4.897 -0.198 RESID 90 (N): C 175.920 175.920 174.985 0.935 RESID 90 (N): CA 53.480 53.480 52.700 0.780 RESID 90 (N): CB 39.140 39.140 40.525 -1.385 RESID 90 (N): H 8.694 8.694 8.562 0.132 RESID 91 (E): N 125.380 125.380 119.216 6.164 RESID 91 (E): HA 4.005 4.005 4.494 -0.489 RESID 91 (E): C 177.050 177.050 175.878 1.172 RESID 91 (E): CA 60.190 60.190 56.713 3.477 RESID 91 (E): H 8.954 8.954 8.609 0.345 RESID 92 (T): N 115.220 115.220 115.522 -0.302 RESID 92 (T): HA 3.997 3.997 4.685 -0.688 RESID 92 (T): H 8.242 8.242 7.790 0.452 RESID 93 (P): HA 4.536 4.536 4.707 -0.171 RESID 93 (P): C 175.490 175.490 176.061 -0.571 RESID 93 (P): CA 62.030 62.030 62.028 0.002 RESID 93 (P): CB 32.660 32.660 32.759 -0.099 RESID 94 (A): N 121.640 121.640 125.245 -3.605 RESID 94 (A): HA 3.806 3.806 4.296 -0.490 RESID 94 (A): C 177.410 177.410 176.939 0.471 RESID 94 (A): CA 54.370 54.370 52.371 1.999 RESID 94 (A): CB 19.000 19.000 19.594 -0.594 RESID 94 (A): H 8.323 8.323 8.493 -0.170 RESID 95 (H): N 113.670 113.670 119.524 -5.854 RESID 95 (H): HA 4.699 4.699 4.504 0.195 RESID 95 (H): C 171.290 171.290 173.390 -2.100 RESID 95 (H): CA 54.460 54.460 55.677 -1.217 RESID 95 (H): CB 31.320 31.320 28.586 2.734 RESID 95 (H): H 7.577 7.577 8.070 -0.493 RESID 96 (V): N 117.190 117.190 123.092 -5.902 RESID 96 (V): HA 4.123 4.123 4.697 -0.574 RESID 96 (V): C 176.040 176.040 175.328 0.712 RESID 96 (V): CA 60.450 60.450 59.302 1.148 RESID 96 (V): CB 34.480 34.480 34.133 0.347 RESID 96 (V): H 7.685 7.685 7.648 0.037 RESID 97 (A): N 131.340 131.340 129.905 1.435 RESID 97 (A): HA 4.276 4.276 4.230 0.046 RESID 97 (A): C 176.900 176.900 176.989 -0.089 RESID 97 (A): CA 52.920 52.920 52.187 0.733 RESID 97 (A): CB 20.820 20.820 18.730 2.090 RESID 97 (A): H 8.716 8.716 7.831 0.885 RESID 98 (N): N 114.170 114.170 120.632 -6.462 RESID 98 (N): HA 4.807 4.807 4.547 0.260 RESID 98 (N): C 174.340 174.340 174.515 -0.175 RESID 98 (N): CA 52.190 52.190 54.704 -2.514 RESID 98 (N): CB 38.980 38.980 38.731 0.249 RESID 98 (N): H 7.940 7.940 8.260 -0.320 RESID 99 (R): N 116.590 116.590 118.100 -1.510 RESID 99 (R): HA 4.906 4.906 4.497 0.409 RESID 99 (R): C 174.680 174.680 174.371 0.309 RESID 99 (R): CA 53.520 53.520 54.728 -1.208 RESID 99 (R): CB 29.430 29.430 31.928 -2.498 RESID 99 (R): H 7.399 7.399 7.824 -0.425 RESID 100 (V): N 120.070 120.070 123.922 -3.852 RESID 100 (V): HA 4.327 4.327 4.319 0.008 RESID 100 (V): C 173.720 173.720 175.792 -2.072 RESID 100 (V): CA 61.390 61.390 61.667 -0.277 RESID 100 (V): CB 29.110 29.110 33.333 -4.223 RESID 100 (V): H 9.373 9.373 8.483 0.890 RESID 101 (S): N 125.790 125.790 124.430 1.360 RESID 101 (S): HA 2.919 2.919 4.368 -1.449 RESID 101 (S): CA 57.280 57.280 57.541 -0.261 RESID 101 (S): H 8.973 8.973 8.687 0.286 RESID 102 (P): C 178.090 178.090 178.695 -0.605 RESID 102 (P): CA 66.350 66.350 65.586 0.764 RESID 102 (P): CB 31.800 31.800 31.774 0.026 RESID 103 (G): N 102.700 102.700 105.054 -2.354 RESID 103 (G): C 177.150 177.150 176.193 0.957 RESID 103 (G): CA 47.060 47.060 46.490 0.570 RESID 103 (G): H 8.323 8.323 8.514 -0.191 RESID 104 (D): N 122.030 122.030 122.843 -0.813 RESID 104 (D): HA 4.561 4.561 4.598 -0.037 RESID 104 (D): C 178.220 178.220 178.099 0.121 RESID 104 (D): CA 57.240 57.240 56.976 0.264 RESID 104 (D): CB 40.480 40.480 41.130 -0.650 RESID 104 (D): H 7.441 7.441 7.867 -0.426 RESID 105 (A): N 123.060 123.060 124.138 -1.078 RESID 105 (A): HA 3.822 3.822 4.160 -0.338 RESID 105 (A): C 178.600 178.600 179.167 -0.567 RESID 105 (A): CA 55.960 55.960 55.626 0.334 RESID 105 (A): CB 19.240 19.240 18.408 0.832 RESID 105 (A): H 8.679 8.679 8.540 0.139 RESID 106 (I): N 115.380 115.380 117.514 -2.134 RESID 106 (I): HA 3.677 3.677 3.801 -0.124 RESID 106 (I): C 177.980 177.980 177.613 0.367 RESID 106 (I): CA 64.510 64.510 64.573 -0.063 RESID 106 (I): CB 36.770 36.770 37.919 -1.149 RESID 106 (I): H 7.525 7.525 7.801 -0.276 RESID 107 (S): N 114.190 114.190 116.433 -2.243 RESID 107 (S): HA 4.211 4.211 4.230 -0.019 RESID 107 (S): C 176.550 176.550 177.087 -0.537 RESID 107 (S): CA 63.310 63.310 62.143 1.167 RESID 107 (S): CB 63.860 63.860 62.839 1.021 RESID 107 (S): H 7.823 7.823 7.632 0.191 RESID 108 (M): N 121.050 121.050 121.708 -0.658 RESID 108 (M): HA 4.034 4.034 4.408 -0.374 RESID 108 (M): C 174.960 174.960 178.636 -3.676 RESID 108 (M): CA 60.880 60.880 59.537 1.343 RESID 108 (M): H 9.214 9.214 8.594 0.620 RESID 109 (L): N 117.910 117.910 120.459 -2.549 RESID 109 (L): HA 3.839 3.839 4.174 -0.335 RESID 109 (L): C 178.280 178.280 179.314 -1.034 RESID 109 (L): CA 58.950 58.950 58.528 0.422 RESID 109 (L): H 7.973 7.973 8.806 -0.833 RESID 110 (Y): N 115.370 115.370 118.545 -3.175 RESID 110 (Y): HA 4.155 4.155 4.210 -0.055 RESID 110 (Y): C 178.640 178.640 178.622 0.018 RESID 110 (Y): CA 61.950 61.950 62.762 -0.812 RESID 110 (Y): CB 38.900 38.900 38.212 0.688 RESID 110 (Y): H 7.288 7.288 8.014 -0.726 RESID 111 (V): N 120.060 120.060 119.354 0.706 RESID 111 (V): HA 3.593 3.593 3.646 -0.053 RESID 111 (V): C 178.350 178.350 178.012 0.338 RESID 111 (V): CA 66.520 66.520 66.675 -0.155 RESID 111 (V): CB 32.270 32.270 31.625 0.645 RESID 111 (V): H 8.456 8.456 8.510 -0.054 RESID 112 (L): N 118.770 118.770 121.225 -2.455 RESID 112 (L): HA 4.059 4.059 4.136 -0.077 RESID 112 (L): C 178.730 178.730 179.682 -0.952 RESID 112 (L): CA 58.610 58.610 58.253 0.357 RESID 112 (L): CB 40.560 40.560 41.614 -1.054 RESID 112 (L): H 8.758 8.758 8.723 0.035 RESID 113 (S): N 114.190 114.190 114.648 -0.458 RESID 113 (S): HA 4.299 4.299 4.279 0.020 RESID 113 (S): C 176.870 176.870 176.984 -0.114 RESID 113 (S): CA 62.330 62.330 61.700 0.630 RESID 113 (S): CB 63.070 63.070 63.102 -0.032 RESID 113 (S): H 7.437 7.437 7.775 -0.338 RESID 114 (I): N 123.670 123.670 120.902 2.768 RESID 114 (I): HA 3.950 3.950 3.925 0.025 RESID 114 (I): C 178.540 178.540 177.352 1.188 RESID 114 (I): CA 64.430 64.430 64.618 -0.188 RESID 114 (I): CB 38.430 38.430 37.931 0.499 RESID 114 (I): H 7.482 7.482 8.018 -0.536 RESID 115 (T): N 119.290 119.290 115.440 3.850 RESID 115 (T): HA 3.925 3.925 4.060 -0.135 RESID 115 (T): C 177.240 177.240 176.332 0.908 RESID 115 (T): CA 67.550 67.550 66.592 0.958 RESID 115 (T): CB 68.280 68.280 68.082 0.198 RESID 115 (T): H 9.013 9.013 8.601 0.412 RESID 116 (H): N 119.810 119.810 121.593 -1.783 RESID 116 (H): HA 3.936 3.936 4.462 -0.526 RESID 116 (H): C 178.130 178.130 177.419 0.711 RESID 116 (H): CA 62.540 62.540 58.519 4.021 RESID 116 (H): CB 31.640 31.640 30.311 1.329 RESID 116 (H): H 8.942 8.942 8.634 0.308 RESID 117 (R): N 121.200 121.200 120.846 0.354 RESID 117 (R): HA 4.114 4.114 4.120 -0.006 RESID 117 (R): C 179.800 179.800 178.797 1.003 RESID 117 (R): CA 60.230 60.230 59.883 0.347 RESID 117 (R): CB 30.610 30.610 30.221 0.389 RESID 117 (R): H 7.455 7.455 7.975 -0.520 RESID 118 (E): N 119.840 119.840 121.301 -1.461 RESID 118 (E): HA 4.472 4.472 4.329 0.143 RESID 118 (E): C 180.390 180.390 179.236 1.154 RESID 118 (E): CA 59.340 59.340 59.270 0.070 RESID 118 (E): CB 31.400 31.400 28.781 2.619 RESID 118 (E): H 8.416 8.416 8.245 0.171 RESID 119 (L): N 119.370 119.370 120.530 -1.160 RESID 119 (L): HA 4.123 4.123 4.230 -0.107 RESID 119 (L): C 178.920 178.920 179.310 -0.390 RESID 119 (L): CA 57.450 57.450 57.756 -0.306 RESID 119 (L): CB 42.380 42.380 40.760 1.620 RESID 119 (L): H 9.099 9.099 8.731 0.368 RESID 120 (S): N 117.210 117.210 115.599 1.611 RESID 120 (S): HA 3.967 3.967 4.231 -0.264 RESID 120 (S): C 176.280 176.280 177.214 -0.934 RESID 120 (S): CA 63.140 63.140 62.194 0.946 RESID 120 (S): CB 62.600 62.600 62.731 -0.132 RESID 120 (S): H 8.267 8.267 8.534 -0.267 RESID 121 (S): N 118.370 118.370 119.631 -1.261 RESID 121 (S): HA 4.296 4.296 4.314 -0.018 RESID 121 (S): C 177.070 177.070 176.495 0.575 RESID 121 (S): CA 61.990 61.990 62.154 -0.164 RESID 121 (S): CB 62.990 62.990 63.275 -0.285 RESID 121 (S): H 7.787 7.787 8.447 -0.660 RESID 122 (L): N 123.680 123.680 120.079 3.601 RESID 122 (L): HA 3.182 3.182 3.362 -0.180 RESID 122 (L): C 176.810 176.810 177.989 -1.179 RESID 122 (L): CA 57.710 57.710 57.410 0.300 RESID 122 (L): H 7.920 7.920 8.326 -0.406 RESID 123 (K): N 119.980 119.980 120.140 -0.160 RESID 123 (K): HA 3.602 3.602 3.817 -0.215 RESID 123 (K): C 178.330 178.330 178.480 -0.150 RESID 123 (K): CA 60.490 60.490 59.054 1.435 RESID 123 (K): CB 32.270 32.270 31.743 0.527 RESID 123 (K): H 8.237 8.237 8.295 -0.058 RESID 124 (N): N 116.180 116.180 116.551 -0.371 RESID 124 (N): HA 4.335 4.335 4.350 -0.015 RESID 124 (N): C 177.770 177.770 177.455 0.315 RESID 124 (N): CA 56.260 56.260 56.282 -0.022 RESID 124 (N): CB 38.270 38.270 38.486 -0.216 RESID 124 (N): H 7.324 7.324 8.194 -0.870 RESID 125 (K): N 122.150 122.150 120.151 1.999 RESID 125 (K): HA 3.350 3.350 3.692 -0.342 RESID 125 (K): C 177.200 177.200 178.124 -0.924 RESID 125 (K): CA 56.940 56.940 57.703 -0.763 RESID 125 (K): CB 29.510 29.510 31.374 -1.864 RESID 125 (K): H 7.732 7.732 7.375 0.357 RESID 126 (I): N 118.400 118.400 120.859 -2.459 RESID 126 (I): HA 3.566 3.566 3.628 -0.062 RESID 126 (I): C 177.540 177.540 177.720 -0.180 RESID 126 (I): CA 66.310 66.310 65.638 0.672 RESID 126 (I): CB 37.800 37.800 37.686 0.114 RESID 126 (I): H 8.116 8.116 8.293 -0.177 RESID 127 (D): N 117.970 117.970 117.671 0.299 RESID 127 (D): HA 4.296 4.296 4.367 -0.071 RESID 127 (D): C 178.620 178.620 178.651 -0.031 RESID 127 (D): CA 58.100 58.100 57.058 1.042 RESID 127 (D): CB 40.640 40.640 39.910 0.730 RESID 127 (D): H 7.191 7.191 8.051 -0.860 RESID 128 (E): N 119.560 119.560 120.992 -1.432 RESID 128 (E): HA 3.935 3.935 4.108 -0.173 RESID 128 (E): C 180.480 180.480 178.871 1.609 RESID 128 (E): CA 59.640 59.640 58.990 0.650 RESID 128 (E): CB 29.740 29.740 29.582 0.158 RESID 128 (E): H 7.245 7.245 7.302 -0.057 RESID 129 (W): N 123.190 123.190 118.644 4.546 RESID 129 (W): HA 4.580 4.580 4.691 -0.112 RESID 129 (W): C 179.350 179.350 178.189 1.161 RESID 129 (W): CA 58.610 58.610 56.115 2.495 RESID 129 (W): CB 29.980 29.980 28.528 1.452 RESID 129 (W): H 8.934 8.934 7.949 0.985 RESID 130 (K): N 118.150 118.150 121.127 -2.977 RESID 130 (K): HA 4.080 4.080 4.170 -0.090 RESID 130 (K): C 177.430 177.430 177.720 -0.290 RESID 130 (K): CA 59.080 59.080 57.966 1.114 RESID 130 (K): CB 33.380 33.380 32.195 1.185 RESID 130 (K): H 8.694 8.694 8.216 0.478 RESID 131 (K): N 116.980 116.980 117.809 -0.829 RESID 131 (K): HA 4.200 4.200 4.193 0.007 RESID 131 (K): C 177.070 177.070 177.193 -0.123 RESID 131 (K): CA 57.370 57.370 56.802 0.568 RESID 131 (K): CB 33.300 33.300 32.547 0.753 RESID 131 (K): H 7.432 7.432 7.395 0.037 RESID 132 (V): N 120.920 120.920 121.809 -0.889 RESID 132 (V): HA 3.828 3.828 3.996 -0.168 RESID 132 (V): C 176.230 176.230 175.347 0.883 RESID 132 (V): CA 64.850 64.850 62.812 2.038 RESID 132 (V): CB 31.480 31.480 32.351 -0.871 RESID 132 (V): H 7.242 7.242 7.382 -0.140 RESID 133 (K): N 128.310 128.310 127.931 0.379 RESID 133 (K): HA 4.469 4.469 4.405 0.064 RESID 133 (K): C 175.720 175.720 175.870 -0.150 RESID 133 (K): CA 55.360 55.360 55.316 0.044 RESID 133 (K): CB 34.720 34.720 33.202 1.518 RESID 133 (K): H 8.297 8.297 8.171 0.126 RESID 134 (A): N 123.150 123.150 122.575 0.575 RESID 134 (A): HA 4.317 4.317 4.328 -0.011 RESID 134 (A): C 178.010 178.010 177.083 0.927 RESID 134 (A): CA 52.450 52.450 52.201 0.249 RESID 134 (A): CB 19.480 19.480 17.924 1.556 RESID 134 (A): H 8.215 8.215 8.322 -0.107 RESID 135 (S): N 114.370 114.370 120.660 -6.290 RESID 135 (S): HA 4.698 4.698 4.318 0.380 RESID 135 (S): C 175.360 175.360 175.927 -0.567 RESID 135 (S): CA 57.670 57.670 58.757 -1.087 RESID 135 (S): CB 65.200 65.200 63.889 1.311 RESID 135 (S): H 8.192 8.192 7.962 0.230 RESID 136 (E): N 122.860 122.860 126.263 -3.403 RESID 136 (E): C 176.560 176.560 176.177 0.383 RESID 136 (E): CA 58.390 58.390 57.945 0.445 RESID 136 (E): CB 29.580 29.580 28.848 0.732 RESID 136 (E): H 8.856 8.856 8.987 -0.131 RESID 137 (D): N 118.310 118.310 119.069 -0.759 RESID 137 (D): HA 4.525 4.525 4.492 0.033 RESID 137 (D): C 176.900 176.900 176.836 0.064 RESID 137 (D): CA 54.290 54.290 54.750 -0.460 RESID 137 (D): CB 40.480 40.480 41.055 -0.575 RESID 137 (D): H 8.138 8.138 8.148 -0.010 RESID 138 (G): N 108.170 108.170 108.314 -0.144 RESID 138 (G): C 174.940 174.940 174.168 0.772 RESID 138 (G): CA 45.560 45.560 44.652 0.908 RESID 138 (G): H 8.027 8.027 8.145 -0.118 RESID 139 (T): N 117.720 117.720 116.831 0.889 RESID 139 (T): HA 4.135 4.135 4.364 -0.229 RESID 139 (T): C 174.380 174.380 174.043 0.337 RESID 139 (T): CA 64.600 64.600 62.895 1.705 RESID 139 (T): CB 69.550 69.550 70.058 -0.508 RESID 139 (T): H 8.009 8.009 7.994 0.015 RESID 140 (K): N 125.620 125.620 120.652 4.968 RESID 140 (K): HA 4.642 4.642 4.492 0.150 RESID 140 (K): C 177.190 177.190 175.699 1.491 RESID 140 (K): CA 55.230 55.230 54.781 0.449 RESID 140 (K): CB 35.030 35.030 34.314 0.716 RESID 140 (K): H 8.477 8.477 8.235 0.242 RESID 141 (V): N 116.850 116.850 115.342 1.508 RESID 141 (V): HA 3.924 3.924 4.023 -0.099 RESID 141 (V): C 175.620 175.620 176.031 -0.411 RESID 141 (V): CA 62.590 62.590 61.622 0.968 RESID 141 (V): H 7.985 7.985 8.031 -0.046 RESID 142 (I): N 123.310 123.310 125.621 -2.311 RESID 142 (I): HA 3.865 3.865 4.020 -0.155 RESID 142 (I): C 175.660 175.660 175.760 -0.100 RESID 142 (I): CA 62.330 62.330 60.970 1.360 RESID 142 (I): H 8.395 8.395 8.536 -0.141 RESID 143 (Q): N 126.470 126.470 125.926 0.544 RESID 143 (Q): HA 4.395 4.395 4.514 -0.119 RESID 143 (Q): C 176.640 176.640 175.646 0.994 RESID 143 (Q): CA 57.280 57.280 56.296 0.984 RESID 143 (Q): CB 31.010 31.010 30.800 0.210 RESID 143 (Q): H 9.309 9.309 8.103 1.206 RESID 144 (N): N 112.670 112.670 118.138 -5.468 RESID 144 (N): HA 4.832 4.832 5.048 -0.216 RESID 144 (N): C 174.980 174.980 176.170 -1.190 RESID 144 (N): CA 52.450 52.450 52.280 0.170 RESID 144 (N): CB 40.720 40.720 40.343 0.377 RESID 144 (N): H 7.606 7.606 7.821 -0.215 RESID 145 (I): N 109.260 109.260 122.367 -13.107 RESID 145 (I): HA 3.993 3.993 3.776 0.217 RESID 145 (I): C 175.850 175.850 175.710 0.140 RESID 145 (I): CA 64.080 64.080 63.355 0.725 RESID 145 (I): CB 35.110 35.110 37.983 -2.873 RESID 145 (I): H 7.717 7.717 8.391 -0.674 RESID 146 (K): N 118.050 118.050 115.814 2.236 RESID 146 (K): HA 3.994 3.994 4.490 -0.496 RESID 146 (K): C 176.360 176.360 175.894 0.466 RESID 146 (K): CA 57.150 57.150 55.508 1.642 RESID 146 (K): CB 31.010 31.010 31.513 -0.503 RESID 146 (K): H 8.012 8.012 7.956 0.056 RESID 147 (D): N 122.790 122.790 121.862 0.928 RESID 147 (D): HA 4.306 4.306 4.597 -0.291 RESID 147 (D): C 176.450 176.450 176.832 -0.382 RESID 147 (D): CA 55.230 55.230 53.441 1.789 RESID 147 (D): CB 44.120 44.120 43.642 0.478 RESID 147 (D): H 7.182 7.182 7.453 -0.271 RESID 148 (D): N 128.410 128.410 123.944 4.466 RESID 148 (D): HA 4.451 4.451 4.274 0.177 RESID 148 (D): C 177.980 177.980 178.252 -0.272 RESID 148 (D): CA 57.750 57.750 57.536 0.214 RESID 148 (D): CB 41.120 41.120 40.668 0.452 RESID 148 (D): H 8.927 8.927 8.587 0.340 RESID 149 (R): N 117.420 117.420 117.380 0.040 RESID 149 (R): HA 4.162 4.162 4.154 0.008 RESID 149 (R): C 177.710 177.710 178.383 -0.673 RESID 149 (R): CA 58.690 58.690 58.589 0.101 RESID 149 (R): H 9.733 9.733 8.374 1.359 RESID 150 (T): N 107.520 107.520 113.255 -5.735 RESID 150 (T): HA 4.094 4.094 3.696 0.398 RESID 150 (T): C 177.170 177.170 176.708 0.462 RESID 150 (T): CA 62.160 62.160 65.851 -3.691 RESID 150 (T): CB 69.940 69.940 67.928 2.012 RESID 150 (T): H 7.688 7.688 7.682 0.006 RESID 151 (N): N 121.660 121.660 121.635 0.025 RESID 151 (N): HA 4.522 4.522 4.571 -0.049 RESID 151 (N): C 177.520 177.520 177.693 -0.173 RESID 151 (N): CA 57.620 57.620 56.567 1.053 RESID 151 (N): CB 38.350 38.350 38.107 0.243 RESID 151 (N): H 8.717 8.717 8.612 0.105 RESID 152 (T): N 112.410 112.410 113.495 -1.085 RESID 152 (T): HA 3.988 3.988 4.105 -0.117 RESID 152 (T): C 177.340 177.340 176.747 0.593 RESID 152 (T): CA 65.410 65.410 65.927 -0.517 RESID 152 (T): CB 68.280 68.280 68.734 -0.454 RESID 152 (T): H 7.823 7.823 8.351 -0.528 RESID 153 (W): N 124.340 124.340 124.394 -0.054 RESID 153 (W): HA 4.267 4.267 4.485 -0.218 RESID 153 (W): CA 63.010 63.010 61.056 1.954 RESID 153 (W): H 8.072 8.072 7.578 0.494 RESID 154 (F): N 118.820 118.820 118.638 0.182 RESID 154 (F): HA 4.238 4.238 3.871 0.367 RESID 154 (F): C 178.960 178.960 178.090 0.870 RESID 154 (F): CA 64.680 64.680 62.380 2.300 RESID 154 (F): H 7.802 7.802 8.643 -0.841 RESID 155 (V): N 124.010 124.010 116.902 7.108 RESID 155 (V): HA 4.605 4.605 4.271 0.334 RESID 155 (V): C 180.440 180.440 177.771 2.669 RESID 155 (V): CA 66.270 66.270 65.127 1.143 RESID 155 (V): H 8.699 8.699 8.735 -0.036 RESID 156 (A): N 121.800 121.800 121.849 -0.049 RESID 156 (A): HA 4.156 4.156 4.059 0.097 RESID 156 (A): C 178.070 178.070 179.203 -1.133 RESID 156 (A): CA 54.200 54.200 54.478 -0.278 RESID 156 (A): CB 18.210 18.210 18.489 -0.279 RESID 156 (A): H 7.984 7.984 7.559 0.425 RESID 157 (H): N 113.440 113.440 113.807 -0.367 RESID 157 (H): HA 4.685 4.685 4.312 0.373 RESID 157 (H): C 173.010 173.010 175.647 -2.637 RESID 157 (H): CA 56.900 56.900 56.525 0.375 RESID 157 (H): CB 28.210 28.210 30.413 -2.203 RESID 157 (H): H 7.391 7.391 7.791 -0.400 RESID 158 (G): N 104.180 104.180 105.783 -1.603 RESID 158 (G): C 174.420 174.420 174.283 0.137 RESID 158 (G): CA 46.030 46.030 44.823 1.207 RESID 158 (G): H 7.648 7.648 7.689 -0.041 RESID 159 (F): N 118.540 118.540 122.884 -4.344 RESID 159 (F): HA 4.599 4.599 4.486 0.113 RESID 159 (F): C 175.080 175.080 175.159 -0.079 RESID 159 (F): CA 57.750 57.750 58.520 -0.770 RESID 159 (F): CB 40.400 40.400 38.671 1.729 RESID 159 (F): H 8.313 8.313 8.482 -0.169 RESID 160 (K): N 120.730 120.730 124.991 -4.261 RESID 160 (K): HA 4.686 4.686 4.570 0.116 RESID 160 (K): C 178.230 178.230 177.454 0.776 RESID 160 (K): CA 55.060 55.060 55.288 -0.228 RESID 160 (K): CB 33.530 33.530 34.594 -1.064 RESID 160 (K): H 9.017 9.017 8.083 0.934 RESID 161 (V): N 124.990 124.990 125.290 -0.300 RESID 161 (V): HA 3.468 3.468 3.744 -0.276 RESID 161 (V): C 178.090 178.090 177.598 0.492 RESID 161 (V): CA 67.460 67.460 65.784 1.676 RESID 161 (V): CB 31.320 31.320 31.540 -0.220 RESID 161 (V): H 8.701 8.701 8.878 -0.177 RESID 162 (A): N 118.140 118.140 121.879 -3.739 RESID 162 (A): HA 4.194 4.194 4.140 0.054 RESID 162 (A): C 178.640 178.640 179.302 -0.662 RESID 162 (A): CA 54.250 54.250 54.832 -0.582 RESID 162 (A): CB 19.160 19.160 18.432 0.728 RESID 162 (A): H 8.482 8.482 8.289 0.193 RESID 163 (E): N 115.120 115.120 115.939 -0.819 RESID 163 (E): HA 4.454 4.454 4.403 0.051 RESID 163 (E): C 176.110 176.110 175.837 0.273 RESID 163 (E): CA 55.570 55.570 57.301 -1.731 RESID 163 (E): CB 30.690 30.690 29.965 0.725 RESID 163 (E): H 7.622 7.622 8.060 -0.438 RESID 164 (L): N 121.040 121.040 116.439 4.601 RESID 164 (L): HA 5.020 5.020 5.308 -0.288 RESID 164 (L): C 177.940 177.940 176.288 1.652 RESID 164 (L): CA 54.160 54.160 53.051 1.109 RESID 164 (L): CB 42.850 42.850 43.546 -0.696 RESID 164 (L): H 7.340 7.340 7.153 0.187 RESID 165 (N): N 120.320 120.320 121.887 -1.567 RESID 165 (N): HA 4.587 4.587 4.770 -0.183 RESID 165 (N): C 176.750 176.750 174.611 2.139 RESID 165 (N): CA 52.190 52.190 51.841 0.349 RESID 165 (N): CB 39.690 39.690 40.747 -1.057 RESID 165 (N): H 8.419 8.419 8.745 -0.326 RESID 166 (D): N 120.010 120.010 119.567 0.443 RESID 166 (D): HA 4.435 4.435 4.464 -0.029 RESID 166 (D): C 175.620 175.620 175.179 0.441 RESID 166 (D): CA 53.350 53.350 55.086 -1.736 RESID 166 (D): CB 38.900 38.900 41.374 -2.474 RESID 166 (D): H 8.299 8.299 8.429 -0.130 RESID 167 (V): N 121.580 121.580 121.481 0.099 RESID 167 (V): HA 4.220 4.220 4.306 -0.086 RESID 167 (V): C 175.530 175.530 173.393 2.137 RESID 167 (V): CA 61.520 61.520 60.684 0.836 RESID 167 (V): CB 33.930 33.930 35.274 -1.344 RESID 167 (V): H 7.361 7.361 7.761 -0.400 RESID 168 (T): N 116.400 116.400 116.928 -0.528 RESID 168 (T): HA 4.816 4.816 5.010 -0.194 RESID 168 (T): C 175.570 175.570 175.858 -0.288 RESID 168 (T): CA 61.430 61.430 60.597 0.833 RESID 168 (T): CB 70.970 70.970 70.135 0.835 RESID 168 (T): H 8.142 8.142 8.134 0.008 RESID 169 (L): N 118.800 118.800 124.344 -5.544 RESID 169 (L): HA 3.944 3.944 4.076 -0.132 RESID 169 (L): C 179.070 179.070 178.712 0.358 RESID 169 (L): CA 58.440 58.440 57.860 0.580 RESID 169 (L): CB 41.120 41.120 40.469 0.651 RESID 169 (L): H 8.237 8.237 9.104 -0.867 RESID 170 (E): N 116.560 116.560 118.292 -1.732 RESID 170 (E): HA 4.010 4.010 3.950 0.060 RESID 170 (E): C 178.900 178.900 178.387 0.513 RESID 170 (E): CA 59.810 59.810 59.337 0.473 RESID 170 (E): CB 29.510 29.510 28.859 0.651 RESID 170 (E): H 8.474 8.474 8.287 0.187 RESID 171 (K): N 120.690 120.690 120.205 0.485 RESID 171 (K): HA 4.136 4.136 4.186 -0.050 RESID 171 (K): C 178.920 178.920 178.285 0.635 RESID 171 (K): CA 59.080 59.080 59.195 -0.115 RESID 171 (K): H 7.684 7.684 7.697 -0.013 RESID 172 (L): N 118.480 118.480 120.897 -2.417 RESID 172 (L): HA 3.951 3.951 4.105 -0.154 RESID 172 (L): C 177.940 177.940 178.594 -0.654 RESID 172 (L): CA 58.520 58.520 57.807 0.713 RESID 172 (L): CB 41.830 41.830 41.165 0.665 RESID 172 (L): H 8.138 8.138 8.361 -0.223 RESID 173 (A): N 118.900 118.900 120.673 -1.773 RESID 173 (A): HA 3.817 3.817 3.963 -0.146 RESID 173 (A): C 180.050 180.050 179.451 0.599 RESID 173 (A): CA 55.870 55.870 55.336 0.534 RESID 173 (A): CB 18.610 18.610 18.312 0.298 RESID 173 (A): H 8.739 8.739 8.717 0.022 RESID 174 (T): N 113.320 113.320 116.100 -2.780 RESID 174 (T): HA 3.968 3.968 4.037 -0.069 RESID 174 (T): C 176.300 176.300 176.708 -0.408 RESID 174 (T): CA 67.080 67.080 66.609 0.472 RESID 174 (T): CB 69.390 69.390 68.606 0.784 RESID 174 (T): H 7.603 7.603 7.520 0.083 RESID 175 (V): N 119.380 119.380 121.823 -2.443 RESID 175 (V): HA 3.965 3.965 3.869 0.096 RESID 175 (V): C 177.960 177.960 177.506 0.454 RESID 175 (V): CA 66.010 66.010 65.539 0.471 RESID 175 (V): CB 31.560 31.560 31.872 -0.312 RESID 175 (V): H 7.558 7.558 7.907 -0.349 RESID 176 (V): N 119.720 119.720 120.726 -1.006 RESID 176 (V): HA 3.529 3.529 3.729 -0.200 RESID 176 (V): C 178.030 178.030 177.041 0.989 RESID 176 (V): CA 67.980 67.980 65.977 2.003 RESID 176 (V): CB 31.010 31.010 31.836 -0.826 RESID 176 (V): H 8.583 8.583 8.354 0.229 RESID 177 (N): N 117.380 117.380 118.561 -1.181 RESID 177 (N): HA 4.364 4.364 4.458 -0.094 RESID 177 (N): C 178.070 178.070 177.348 0.722 RESID 177 (N): CA 57.030 57.030 56.281 0.749 RESID 177 (N): CB 38.820 38.820 38.379 0.441 RESID 177 (N): H 8.386 8.386 8.618 -0.232 RESID 178 (E): N 118.920 118.920 120.188 -1.268 RESID 178 (E): HA 3.962 3.962 4.155 -0.193 RESID 178 (E): C 177.660 177.660 178.504 -0.844 RESID 178 (E): CA 59.340 59.340 58.498 0.842 RESID 178 (E): CB 29.660 29.660 29.586 0.074 RESID 178 (E): H 7.940 7.940 7.744 0.196 RESID 179 (L): N 118.680 118.680 119.963 -1.283 RESID 179 (L): HA 4.425 4.425 4.208 0.217 RESID 179 (L): C 178.540 178.540 179.070 -0.530 RESID 179 (L): CA 58.390 58.390 57.669 0.721 RESID 179 (L): CB 43.170 43.170 42.310 0.860 RESID 179 (L): H 7.505 7.505 7.671 -0.166 RESID 180 (V): N 114.380 114.380 113.808 0.572 RESID 180 (V): HA 3.788 3.788 3.824 -0.036 RESID 180 (V): C 176.770 176.770 176.830 -0.060 RESID 180 (V): CA 66.350 66.350 64.426 1.924 RESID 180 (V): CB 31.950 31.950 30.918 1.032 RESID 180 (V): H 8.500 8.500 8.413 0.087 RESID 181 (S): N 111.600 111.600 114.418 -2.818 RESID 181 (S): HA 4.649 4.649 4.367 0.282 RESID 181 (S): C 172.870 172.870 174.328 -1.458 RESID 181 (S): CA 57.410 57.410 58.903 -1.493 RESID 181 (S): CB 63.940 63.940 63.550 0.390 RESID 181 (S): H 7.719 7.719 7.461 0.258 RESID 182 (H): N 124.590 124.590 119.856 4.734 RESID 182 (H): HA 4.144 4.144 4.581 -0.437 RESID 182 (H): C 177.890 177.890 176.147 1.743 RESID 182 (H): CA 59.040 59.040 54.975 4.065 RESID 182 (H): CB 31.950 31.950 30.317 1.633 RESID 182 (H): H 7.181 7.181 7.485 -0.304 RESID 183 (K): N 127.600 127.600 124.451 3.149 RESID 183 (K): HA 4.001 4.001 3.918 0.083 RESID 183 (K): C 179.450 179.450 178.591 0.859 RESID 183 (K): CA 60.230 60.230 60.232 -0.002 RESID 183 (K): CB 32.190 32.190 32.233 -0.044 RESID 183 (K): H 8.602 8.602 8.830 -0.228 RESID 184 (D): N 123.690 123.690 119.138 4.552 RESID 184 (D): HA 4.868 4.868 4.508 0.360 RESID 184 (D): C 178.600 178.600 177.991 0.609 RESID 184 (D): CA 58.570 58.570 57.186 1.384 RESID 184 (D): CB 41.510 41.510 41.187 0.323 RESID 184 (D): H 10.904 10.904 8.291 2.613 RESID 185 (M): N 122.140 122.140 119.446 2.694 RESID 185 (M): HA 4.139 4.139 4.281 -0.142 RESID 185 (M): C 177.810 177.810 178.079 -0.269 RESID 185 (M): CA 58.480 58.480 56.976 1.504 RESID 185 (M): CB 34.480 34.480 32.179 2.301 RESID 185 (M): H 7.424 7.424 6.964 0.460 RESID 186 (I): N 119.110 119.110 120.570 -1.460 RESID 186 (I): HA 3.628 3.628 3.651 -0.023 RESID 186 (I): C 178.010 178.010 178.134 -0.124 RESID 186 (I): CA 64.850 64.850 64.516 0.334 RESID 186 (I): H 8.262 8.262 7.947 0.315 RESID 187 (Y): N 119.020 119.020 121.503 -2.483 RESID 187 (Y): HA 4.115 4.115 4.071 0.044 RESID 187 (Y): C 178.810 178.810 177.839 0.971 RESID 187 (Y): CA 62.240 62.240 62.345 -0.105 RESID 187 (Y): CB 45.770 45.770 38.443 7.327 RESID 187 (Y): H 7.768 7.768 8.173 -0.405 RESID 188 (I): N 118.750 118.750 118.904 -0.154 RESID 188 (I): HA 3.418 3.418 3.624 -0.206 RESID 188 (I): C 176.920 176.920 178.256 -1.336 RESID 188 (I): CA 65.710 65.710 64.040 1.670 RESID 188 (I): CB 37.800 37.800 36.515 1.285 RESID 188 (I): H 8.217 8.217 7.852 0.365 RESID 189 (N): N 118.890 118.890 118.635 0.255 RESID 189 (N): HA 4.306 4.306 4.403 -0.097 RESID 189 (N): C 178.600 178.600 176.993 1.607 RESID 189 (N): CA 56.900 56.900 56.132 0.768 RESID 189 (N): CB 38.190 38.190 38.377 -0.187 RESID 189 (N): H 8.401 8.401 8.467 -0.066 RESID 190 (D): N 119.770 119.770 120.960 -1.190 RESID 190 (D): HA 4.326 4.326 4.277 0.049 RESID 190 (D): C 178.450 178.450 177.878 0.572 RESID 190 (D): CA 57.670 57.670 57.562 0.108 RESID 190 (D): CB 41.120 41.120 40.816 0.305 RESID 190 (D): H 8.351 8.351 8.296 0.055 RESID 191 (A): N 121.840 121.840 121.833 0.007 RESID 191 (A): HA 3.943 3.943 3.824 0.119 RESID 191 (A): C 180.120 180.120 179.634 0.486 RESID 191 (A): CA 54.800 54.800 54.854 -0.054 RESID 191 (A): CB 18.530 18.530 18.092 0.438 RESID 191 (A): H 7.883 7.883 8.176 -0.293 RESID 192 (M): N 115.660 115.660 118.026 -2.366 RESID 192 (M): HA 4.329 4.329 3.915 0.414 RESID 192 (M): C 178.330 178.330 178.229 0.101 RESID 192 (M): CA 56.470 56.470 58.087 -1.617 RESID 192 (M): H 8.235 8.235 8.103 0.132 RESID 193 (K): N 120.910 120.910 119.549 1.361 RESID 193 (K): HA 4.034 4.034 3.793 0.241 RESID 193 (K): C 178.200 178.200 179.359 -1.159 RESID 193 (K): CA 59.850 59.850 60.003 -0.153 RESID 193 (K): CB 32.590 32.590 31.985 0.605 RESID 193 (K): H 7.642 7.642 8.280 -0.638 RESID 194 (Q): N 116.010 116.010 117.862 -1.852 RESID 194 (Q): HA 4.190 4.190 3.904 0.286 RESID 194 (Q): C 177.150 177.150 178.401 -1.251 RESID 194 (Q): CA 58.010 58.010 58.824 -0.814 RESID 194 (Q): CB 29.190 29.190 28.527 0.663 RESID 194 (Q): H 7.899 7.899 7.976 -0.077 RESID 195 (N): N 117.220 117.220 118.206 -0.986 RESID 195 (N): HA 4.696 4.696 3.959 0.737 RESID 195 (N): C 175.920 175.920 176.876 -0.956 RESID 195 (N): CA 54.970 54.970 56.109 -1.139 RESID 195 (N): H 7.806 7.806 7.847 -0.041 RESID 196 (V): N 119.950 119.950 115.892 4.058 RESID 196 (V): HA 3.704 3.704 3.925 -0.221 RESID 196 (V): CA 65.030 65.030 65.234 -0.203 RESID 196 (V): H 7.987 7.987 8.279 -0.292 RESID 197 (D): N 121.220 121.220 121.335 -0.115 RESID 197 (D): HA 4.487 4.487 4.325 0.162 RESID 197 (D): C 177.240 177.240 178.210 -0.970 RESID 197 (D): CA 56.210 56.210 57.978 -1.768 RESID 197 (D): CB 40.800 40.800 40.897 -0.097 RESID 197 (D): H 8.306 8.306 8.028 0.278 RESID 198 (K): N 118.860 118.860 120.054 -1.194 RESID 198 (K): HA 4.228 4.228 4.079 0.149 RESID 198 (K): C 177.300 177.300 179.425 -2.125 RESID 198 (K): CA 57.540 57.540 59.351 -1.811 RESID 198 (K): CB 33.060 33.060 32.367 0.694 RESID 198 (K): H 7.739 7.739 7.367 0.372 RESID 199 (W): N 120.960 120.960 119.990 0.970 RESID 199 (W): HA 4.823 4.823 4.810 0.013 RESID 199 (W): C 177.450 177.450 179.271 -1.821 RESID 199 (W): CA 57.800 57.800 57.846 -0.046 RESID 199 (W): CB 30.060 30.060 28.645 1.415 RESID 199 (W): H 7.947 7.947 8.697 -0.750 RESID 200 (T): N 113.940 113.940 117.124 -3.184 RESID 200 (T): HA 4.449 4.449 4.118 0.331 RESID 200 (T): C 175.700 175.700 176.720 -1.020 RESID 200 (T): CA 62.930 62.930 67.268 -4.338 RESID 200 (T): CB 70.730 70.730 68.628 2.102 RESID 200 (T): H 8.231 8.231 8.637 -0.406 RESID 201 (K): N 123.250 123.250 122.399 0.851 RESID 201 (K): HA 3.885 3.885 4.170 -0.285 RESID 201 (K): C 178.170 178.170 179.158 -0.988 RESID 201 (K): CA 59.040 59.040 59.851 -0.811 RESID 201 (K): CB 32.980 32.980 32.403 0.577 RESID 201 (K): H 8.309 8.309 7.757 0.552 RESID 202 (E): N 119.370 119.370 119.426 -0.056 RESID 202 (E): HA 4.078 4.078 4.217 -0.139 RESID 202 (E): C 178.770 178.770 178.738 0.032 RESID 202 (E): CA 59.290 59.290 59.687 -0.397 RESID 202 (E): CB 29.660 29.660 29.625 0.035 RESID 202 (E): H 8.503 8.503 8.634 -0.131 RESID 203 (E): N 121.080 121.080 120.198 0.882 RESID 203 (E): HA 4.075 4.075 4.054 0.021 RESID 203 (E): C 178.320 178.320 179.203 -0.883 RESID 203 (E): CA 59.080 59.080 59.623 -0.543 RESID 203 (E): CB 30.060 30.060 29.676 0.384 RESID 203 (E): H 8.108 8.108 8.422 -0.314 RESID 204 (S): N 115.190 115.190 114.734 0.456 RESID 204 (S): HA 4.060 4.060 4.194 -0.134 RESID 204 (S): C 176.710 176.710 177.012 -0.302 RESID 204 (S): CA 61.730 61.730 61.884 -0.154 RESID 204 (S): CB 64.490 64.490 63.011 1.479 RESID 204 (S): H 8.190 8.190 8.464 -0.274 RESID 205 (E): N 122.020 122.020 122.020 0.000 RESID 205 (E): HA 4.070 4.070 4.150 -0.080 RESID 205 (E): C 178.430 178.430 178.755 -0.325 RESID 205 (E): CA 58.570 58.570 58.760 -0.190 RESID 205 (E): CB 29.660 29.660 29.185 0.475 RESID 205 (E): H 8.032 8.032 8.040 -0.008 RESID 206 (R): N 120.800 120.800 120.696 0.104 RESID 206 (R): HA 4.032 4.032 4.130 -0.098 RESID 206 (R): C 178.490 178.490 178.500 -0.010 RESID 206 (R): CA 59.160 59.160 59.199 -0.039 RESID 206 (R): CB 30.690 30.690 30.313 0.377 RESID 206 (R): H 7.862 7.862 8.370 -0.508 RESID 207 (L): N 119.620 119.620 120.087 -0.467 RESID 207 (L): HA 4.039 4.039 4.149 -0.110 RESID 207 (L): C 179.010 179.010 177.815 1.195 RESID 207 (L): CA 57.500 57.500 57.893 -0.393 RESID 207 (L): CB 41.910 41.910 41.844 0.066 RESID 207 (L): H 8.038 8.038 8.325 -0.287 RESID 208 (A): N 122.280 122.280 121.430 0.850 RESID 208 (A): HA 4.027 4.027 4.015 0.012 RESID 208 (A): C 179.450 179.450 179.546 -0.096 RESID 208 (A): CA 54.800 54.800 54.972 -0.172 RESID 208 (A): CB 18.690 18.690 18.244 0.446 RESID 208 (A): H 7.922 7.922 7.654 0.268 RESID 209 (M): N 117.230 117.230 120.098 -2.868 RESID 209 (M): HA 4.240 4.240 4.054 0.186 RESID 209 (M): C 178.130 178.130 177.864 0.266 RESID 209 (M): CA 57.750 57.750 59.102 -1.352 RESID 209 (M): CB 32.590 32.590 32.790 -0.200 RESID 209 (M): H 7.856 7.856 8.191 -0.335 RESID 210 (M): N 118.960 118.960 119.790 -0.830 RESID 210 (M): HA 4.193 4.193 4.033 0.160 RESID 210 (M): C 177.680 177.680 177.629 0.051 RESID 210 (M): CA 57.580 57.580 59.354 -1.774 RESID 210 (M): CB 32.820 32.820 32.653 0.167 RESID 210 (M): H 7.921 7.921 8.573 -0.652 RESID 211 (A): N 122.780 122.780 120.717 2.063 RESID 211 (A): HA 4.197 4.197 4.014 0.183 RESID 211 (A): C 178.820 178.820 179.552 -0.732 RESID 211 (A): CA 53.860 53.860 54.927 -1.067 RESID 211 (A): CB 19.080 19.080 17.964 1.116 RESID 211 (A): H 7.941 7.941 8.058 -0.117 RESID 212 (E): N 118.610 118.610 117.920 0.690 RESID 212 (E): HA 4.150 4.150 4.092 0.058 RESID 212 (E): C 177.620 177.620 179.036 -1.416 RESID 212 (E): CA 57.970 57.970 58.663 -0.693 RESID 212 (E): CB 29.980 29.980 29.710 0.270 RESID 212 (E): H 8.036 8.036 8.004 0.032 RESID 213 (Q): N 118.890 118.890 117.276 1.614 RESID 213 (Q): HA 4.246 4.246 4.224 0.022 RESID 213 (Q): C 177.300 177.300 177.027 0.273 RESID 213 (Q): CA 57.030 57.030 57.074 -0.044 RESID 213 (Q): CB 29.350 29.350 30.214 -0.864 RESID 213 (Q): H 8.102 8.102 8.369 -0.267 RESID 214 (G): N 108.550 108.550 106.805 1.745 RESID 214 (G): C 174.660 174.660 172.714 1.946 RESID 214 (G): CA 46.030 46.030 45.497 0.533 RESID 214 (G): H 8.149 8.149 8.191 -0.042 RESID 215 (I): N 119.390 119.390 123.742 -4.352 RESID 215 (I): HA 4.088 4.088 4.194 -0.106 RESID 215 (I): C 176.790 176.790 175.024 1.766 RESID 215 (I): CA 62.070 62.070 61.281 0.789 RESID 215 (I): CB 38.590 38.590 37.575 1.015 RESID 215 (I): H 7.821 7.821 8.383 -0.562 RESID 216 (S): N 118.090 118.090 122.343 -4.253 RESID 216 (S): HA 4.442 4.442 4.930 -0.488 RESID 216 (S): C 175.400 175.400 173.157 2.243 RESID 216 (S): CA 58.990 58.990 57.502 1.488 RESID 216 (S): CB 64.180 64.180 64.110 0.070 RESID 216 (S): H 8.249 8.249 8.521 -0.272 RESID 217 (G): N 110.740 110.740 110.770 -0.030 RESID 217 (G): C 174.130 174.130 173.182 0.948 RESID 217 (G): CA 45.650 45.650 44.824 0.827 RESID 217 (G): H 8.291 8.291 8.527 -0.236 RESID 218 (A): N 123.590 123.590 126.245 -2.655 RESID 218 (A): HA 4.295 4.295 4.283 0.012 RESID 218 (A): C 178.000 178.000 177.835 0.165 RESID 218 (A): CA 52.920 52.920 52.551 0.369 RESID 218 (A): CB 19.400 19.400 19.242 0.158 RESID 218 (A): H 8.077 8.077 8.393 -0.316 RESID 219 (K): N 120.070 120.070 119.216 0.854 RESID 219 (K): HA 4.355 4.355 4.439 -0.084 RESID 219 (K): C 176.920 176.920 176.005 0.915 RESID 219 (K): CA 56.470 56.470 56.066 0.404 RESID 219 (K): CB 31.010 31.010 33.440 -2.430 RESID 219 (K): H 8.223 8.223 7.538 0.685 RESID 220 (G): N 109.790 109.790 108.307 1.483 RESID 220 (G): C 174.360 174.360 173.392 0.968 RESID 220 (G): CA 45.650 45.650 45.172 0.478 RESID 220 (G): H 8.447 8.447 8.241 0.206 RESID 221 (K): N 120.320 120.320 121.124 -0.804 RESID 221 (K): HA 4.353 4.353 4.486 -0.133 RESID 221 (K): C 176.450 176.450 175.154 1.296 RESID 221 (K): CA 56.470 56.470 55.099 1.371 RESID 221 (K): CB 33.530 33.530 32.552 0.978 RESID 221 (K): H 8.116 8.116 8.258 -0.142 RESID 222 (K): N 123.860 123.860 123.402 0.458 RESID 222 (K): HA 4.346 4.346 4.353 -0.007 RESID 222 (K): C 175.320 175.320 175.826 -0.506 RESID 222 (K): CA 56.430 56.430 56.274 0.156 RESID 222 (K): CB 33.450 33.450 33.149 0.301 RESID 222 (K): H 8.419 8.419 8.436 -0.017 N HA C CA CB H RESID 3 (G): -0.807 ----- 0.661 0.765 ----- 0.287 RESID 4 (I): -1.360 -0.022 0.278 0.793 -0.257 -0.250 RESID 5 (E): -1.352 0.031 0.399 0.744 3.173 0.086 RESID 6 (G): -0.674 ----- -0.574 0.990 ----- -0.221 RESID 7 (C): -1.760 ----- ----- ----- ----- 0.208 RESID 8 (T): -9.012 0.025 ----- ----- ----- -0.383 RESID 9 (E): -2.319 ----- ----- ----- ----- 0.503 RESID 10 (D): -1.020 -0.276 ----- ----- ----- -0.222 RESID 11 (E): -1.884 -0.157 ----- ----- ----- -0.439 RESID 12 (K): 0.887 0.174 0.907 ----- ----- 0.414 RESID 13 (R): -2.587 -0.280 1.116 1.010 -0.232 -0.219 RESID 14 (D): -2.827 -0.075 0.555 0.626 -0.002 -0.466 RESID 15 (S): -0.579 0.170 0.693 0.365 0.700 -0.245 RESID 16 (V): -0.207 0.174 0.494 0.291 ----- -0.031 RESID 17 (V): -4.843 -0.197 0.452 0.882 -0.311 -0.103 RESID 18 (E): -1.062 -0.261 1.284 1.205 0.135 -0.085 RESID 19 (G): -0.309 ----- 0.305 1.499 ----- -0.022 RESID 20 (A): 3.440 0.179 2.433 0.564 1.516 -0.220 RESID 21 (T): -0.907 -0.345 0.748 0.621 0.120 -0.050 RESID 22 (S): -3.421 -0.132 0.595 -0.146 0.470 -0.784 RESID 23 (V): -3.151 -0.125 0.893 0.465 2.429 -0.399 RESID 24 (E): 1.194 -0.059 1.559 -0.254 -0.407 0.636 RESID 25 (A): 0.400 -0.248 1.635 0.904 -0.632 -0.238 RESID 26 (S): 4.304 -0.047 -0.790 0.268 1.296 0.314 RESID 27 (L): 0.898 0.203 -0.620 0.523 -1.214 0.626 RESID 28 (K): -2.641 -0.072 0.007 1.649 0.407 0.172 RESID 29 (E): 0.753 -0.147 1.103 1.033 ----- -0.746 RESID 30 (Q): -0.154 -0.156 -0.365 1.300 0.781 0.300 RESID 31 (I): -1.732 0.084 0.372 -0.444 -7.117 0.627 RESID 32 (D): -1.255 -0.085 0.213 0.016 0.310 0.320 RESID 33 (W): -1.392 -0.265 1.655 1.810 ----- 0.469 RESID 34 (L): 0.344 0.169 0.583 1.041 ----- 0.993 RESID 35 (A): -1.981 0.159 1.286 0.532 0.407 0.192 RESID 36 (E): -0.435 0.258 -0.726 0.406 -0.045 -0.374 RESID 37 (R): -0.750 0.477 -0.812 -0.471 0.364 -0.218 RESID 38 (Y): -2.263 0.159 -1.658 -1.060 -0.045 -0.353 RESID 39 (S): -3.725 0.140 0.271 -0.605 1.511 0.044 RESID 40 (A): 1.117 -0.335 -0.261 2.161 -1.203 -0.397 RESID 41 (D): -5.472 -0.246 1.229 -1.625 -1.737 -0.471 RESID 42 (L): 6.793 -0.524 0.375 -0.025 -1.083 0.664 RESID 43 (T): -2.016 -0.280 -0.259 -0.235 0.573 -0.736 RESID 44 (N): 0.692 0.110 -0.047 -0.795 -0.021 0.177 RESID 45 (K): -2.544 0.064 -0.060 -1.150 0.421 -0.038 RESID 46 (D): -3.983 0.084 1.360 -1.864 -1.017 -0.179 RESID 47 (T): 0.464 -2.185 ----- 1.037 -0.106 0.040 RESID 48 (S): -2.979 -0.423 ----- -0.170 ----- -0.542 RESID 49 (K): -4.964 0.513 2.019 -1.374 -0.490 -0.568 RESID 50 (W): 0.761 0.111 -1.816 1.060 -1.411 -0.541 RESID 51 (N): 3.190 -0.099 0.000 -0.472 -1.423 0.218 RESID 52 (T): 0.492 0.111 -0.667 2.305 -0.792 -0.299 RESID 53 (D): 1.438 -0.103 0.852 0.963 0.160 0.046 RESID 54 (E): -2.631 -0.201 0.871 0.395 0.511 -0.705 RESID 55 (K): 0.530 0.118 0.138 -1.290 -1.441 0.585 RESID 56 (V): 0.606 -0.260 0.419 -0.377 -0.336 -0.097 RESID 57 (K): 4.215 -0.116 -0.451 0.119 0.398 -0.021 RESID 58 (E): -2.433 -0.153 -1.260 0.617 0.426 -0.169 RESID 59 (L): -3.633 0.049 -0.108 -0.396 1.696 -0.416 RESID 60 (L): -2.137 -0.527 0.694 -0.104 0.606 -0.361 RESID 61 (N): 5.867 -0.329 0.660 1.540 -0.202 0.643 RESID 62 (E): 2.956 0.017 -0.324 1.211 -0.612 0.582 RESID 63 (K): -2.288 0.232 -1.238 -1.473 -0.109 -0.692 RESID 64 (A): -1.490 -0.721 -0.119 2.160 1.458 0.325 RESID 65 (V): -3.544 -0.104 1.816 0.316 -0.203 -0.516 RESID 66 (G): 7.351 ----- ----- 1.691 ----- 1.033 RESID 67 (I): 1.417 0.099 -0.361 -2.220 ----- -0.030 RESID 68 (E): 6.480 -0.339 -0.233 1.834 2.061 0.856 RESID 69 (S): -5.083 -0.136 0.198 0.376 0.557 -0.369 RESID 70 (R): -1.558 -0.027 -0.578 1.137 ----- -0.869 RESID 71 (L): -2.823 -0.039 1.264 0.503 -0.894 -0.268 RESID 72 (L): -0.163 -0.019 0.719 -0.067 0.954 -0.011 RESID 73 (A): 1.737 0.238 1.154 0.692 0.300 -0.076 RESID 74 (I): 0.065 -0.244 1.524 -1.202 ----- -0.330 RESID 75 (A): 4.311 -0.359 -0.170 0.451 0.794 0.278 RESID 76 (K): 2.550 -0.650 0.613 1.425 1.304 0.053 RESID 77 (E): -1.715 0.162 0.365 -0.535 ----- 0.127 RESID 78 (F): -2.461 -0.101 -2.111 ----- ----- -0.182 RESID 79 (H): 2.372 -0.067 ----- 0.919 ----- -0.641 RESID 80 (K): 1.413 0.032 0.711 1.300 -1.290 0.117 RESID 81 (L): 0.649 -0.266 -1.492 1.240 -0.980 0.416 RESID 82 (K): 1.382 ----- -1.621 3.069 3.277 -0.445 RESID 83 (S): -1.533 -0.301 -0.713 -0.609 0.570 -0.046 RESID 84 (V): 0.853 -0.103 1.831 0.724 ----- 0.389 RESID 85 (L): -1.828 -0.424 1.101 2.417 1.341 0.826 RESID 86 (C): -3.482 -0.359 -0.648 1.173 2.128 -0.366 RESID 87 (T): -4.096 -0.355 0.267 -1.620 0.556 -0.653 RESID 88 (G): -2.091 ----- 0.217 1.351 ----- 0.032 RESID 89 (V): -0.727 -0.051 0.440 0.446 2.110 0.256 RESID 90 (N): 2.355 -0.198 0.935 0.780 -1.385 0.132 RESID 91 (E): 6.164 -0.489 1.172 3.477 ----- 0.345 RESID 92 (T): -0.302 -0.688 ----- ----- ----- 0.452 RESID 93 (P): ----- -0.171 -0.571 0.002 -0.099 ----- RESID 94 (A): -3.605 -0.490 0.471 1.999 -0.594 -0.170 RESID 95 (H): -5.854 0.195 -2.100 -1.217 2.734 -0.493 RESID 96 (V): -5.902 -0.574 0.712 1.148 0.347 0.037 RESID 97 (A): 1.435 0.046 -0.089 0.733 2.090 0.885 RESID 98 (N): -6.462 0.260 -0.175 -2.514 0.249 -0.320 RESID 99 (R): -1.510 0.409 0.309 -1.208 -2.498 -0.425 RESID 100 (V): -3.852 0.008 -2.072 -0.277 -4.223 0.890 RESID 101 (S): 1.360 -1.449 ----- -0.261 ----- 0.286 RESID 102 (P): ----- ----- -0.605 0.764 0.026 ----- RESID 103 (G): -2.354 ----- 0.957 0.570 ----- -0.191 RESID 104 (D): -0.813 -0.037 0.121 0.264 -0.650 -0.426 RESID 105 (A): -1.078 -0.338 -0.567 0.334 0.832 0.139 RESID 106 (I): -2.134 -0.124 0.367 -0.063 -1.149 -0.276 RESID 107 (S): -2.243 -0.019 -0.537 1.167 1.021 0.191 RESID 108 (M): -0.658 -0.374 -3.676 1.343 ----- 0.620 RESID 109 (L): -2.549 -0.335 -1.034 0.422 ----- -0.833 RESID 110 (Y): -3.175 -0.055 0.018 -0.812 0.688 -0.726 RESID 111 (V): 0.706 -0.053 0.338 -0.155 0.645 -0.054 RESID 112 (L): -2.455 -0.077 -0.952 0.357 -1.054 0.035 RESID 113 (S): -0.458 0.020 -0.114 0.630 -0.032 -0.338 RESID 114 (I): 2.768 0.025 1.188 -0.188 0.499 -0.536 RESID 115 (T): 3.850 -0.135 0.908 0.958 0.198 0.412 RESID 116 (H): -1.783 -0.526 0.711 4.021 1.329 0.308 RESID 117 (R): 0.354 -0.006 1.003 0.347 0.389 -0.520 RESID 118 (E): -1.461 0.143 1.154 0.070 2.619 0.171 RESID 119 (L): -1.160 -0.107 -0.390 -0.306 1.620 0.368 RESID 120 (S): 1.611 -0.264 -0.934 0.946 -0.132 -0.267 RESID 121 (S): -1.261 -0.018 0.575 -0.164 -0.285 -0.660 RESID 122 (L): 3.601 -0.180 -1.179 0.300 ----- -0.406 RESID 123 (K): -0.160 -0.215 -0.150 1.435 0.527 -0.058 RESID 124 (N): -0.371 -0.015 0.315 -0.022 -0.216 -0.870 RESID 125 (K): 1.999 -0.342 -0.924 -0.763 -1.864 0.357 RESID 126 (I): -2.459 -0.062 -0.180 0.672 0.114 -0.177 RESID 127 (D): 0.299 -0.071 -0.031 1.042 0.730 -0.860 RESID 128 (E): -1.432 -0.173 1.609 0.650 0.158 -0.057 RESID 129 (W): 4.546 -0.112 1.161 2.495 1.452 0.985 RESID 130 (K): -2.977 -0.090 -0.290 1.114 1.185 0.478 RESID 131 (K): -0.829 0.007 -0.123 0.568 0.753 0.037 RESID 132 (V): -0.889 -0.168 0.883 2.038 -0.871 -0.140 RESID 133 (K): 0.379 0.064 -0.150 0.044 1.518 0.126 RESID 134 (A): 0.575 -0.011 0.927 0.249 1.556 -0.107 RESID 135 (S): -6.290 0.380 -0.567 -1.087 1.311 0.230 RESID 136 (E): -3.403 ----- 0.383 0.445 0.732 -0.131 RESID 137 (D): -0.759 0.033 0.064 -0.460 -0.575 -0.010 RESID 138 (G): -0.144 ----- 0.772 0.908 ----- -0.118 RESID 139 (T): 0.889 -0.229 0.337 1.705 -0.508 0.015 RESID 140 (K): 4.968 0.150 1.491 0.449 0.716 0.242 RESID 141 (V): 1.508 -0.099 -0.411 0.968 ----- -0.046 RESID 142 (I): -2.311 -0.155 -0.100 1.360 ----- -0.141 RESID 143 (Q): 0.544 -0.119 0.994 0.984 0.210 1.206 RESID 144 (N): -5.468 -0.216 -1.190 0.170 0.377 -0.215 RESID 145 (I): -13.107 0.217 0.140 0.725 -2.873 -0.674 RESID 146 (K): 2.236 -0.496 0.466 1.642 -0.503 0.056 RESID 147 (D): 0.928 -0.291 -0.382 1.789 0.478 -0.271 RESID 148 (D): 4.466 0.177 -0.272 0.214 0.452 0.340 RESID 149 (R): 0.040 0.008 -0.673 0.101 ----- 1.359 RESID 150 (T): -5.735 0.398 0.462 -3.691 2.012 0.006 RESID 151 (N): 0.025 -0.049 -0.173 1.053 0.243 0.105 RESID 152 (T): -1.085 -0.117 0.593 -0.517 -0.454 -0.528 RESID 153 (W): -0.054 -0.218 ----- 1.954 ----- 0.494 RESID 154 (F): 0.182 0.367 0.870 2.300 ----- -0.841 RESID 155 (V): 7.108 0.334 2.669 1.143 ----- -0.036 RESID 156 (A): -0.049 0.097 -1.133 -0.278 -0.279 0.425 RESID 157 (H): -0.367 0.373 -2.637 0.375 -2.203 -0.400 RESID 158 (G): -1.603 ----- 0.137 1.207 ----- -0.041 RESID 159 (F): -4.344 0.113 -0.079 -0.770 1.729 -0.169 RESID 160 (K): -4.261 0.116 0.776 -0.228 -1.064 0.934 RESID 161 (V): -0.300 -0.276 0.492 1.676 -0.220 -0.177 RESID 162 (A): -3.739 0.054 -0.662 -0.582 0.728 0.193 RESID 163 (E): -0.819 0.051 0.273 -1.731 0.725 -0.438 RESID 164 (L): 4.601 -0.288 1.652 1.109 -0.696 0.187 RESID 165 (N): -1.567 -0.183 2.139 0.349 -1.057 -0.326 RESID 166 (D): 0.443 -0.029 0.441 -1.736 -2.474 -0.130 RESID 167 (V): 0.099 -0.086 2.137 0.836 -1.344 -0.400 RESID 168 (T): -0.528 -0.194 -0.288 0.833 0.835 0.008 RESID 169 (L): -5.544 -0.132 0.358 0.580 0.651 -0.867 RESID 170 (E): -1.732 0.060 0.513 0.473 0.651 0.187 RESID 171 (K): 0.485 -0.050 0.635 -0.115 ----- -0.013 RESID 172 (L): -2.417 -0.154 -0.654 0.713 0.665 -0.223 RESID 173 (A): -1.773 -0.146 0.599 0.534 0.298 0.022 RESID 174 (T): -2.780 -0.069 -0.408 0.472 0.784 0.083 RESID 175 (V): -2.443 0.096 0.454 0.471 -0.312 -0.349 RESID 176 (V): -1.006 -0.200 0.989 2.003 -0.826 0.229 RESID 177 (N): -1.181 -0.094 0.722 0.749 0.441 -0.232 RESID 178 (E): -1.268 -0.193 -0.844 0.842 0.074 0.196 RESID 179 (L): -1.283 0.217 -0.530 0.721 0.860 -0.166 RESID 180 (V): 0.572 -0.036 -0.060 1.924 1.032 0.087 RESID 181 (S): -2.818 0.282 -1.458 -1.493 0.390 0.258 RESID 182 (H): 4.734 -0.437 1.743 4.065 1.633 -0.304 RESID 183 (K): 3.149 0.083 0.859 -0.002 -0.044 -0.228 RESID 184 (D): 4.552 0.360 0.609 1.384 0.323 2.613 RESID 185 (M): 2.694 -0.142 -0.269 1.504 2.301 0.460 RESID 186 (I): -1.460 -0.023 -0.124 0.334 ----- 0.315 RESID 187 (Y): -2.483 0.044 0.971 -0.105 7.327 -0.405 RESID 188 (I): -0.154 -0.206 -1.336 1.670 1.285 0.365 RESID 189 (N): 0.255 -0.097 1.607 0.768 -0.187 -0.066 RESID 190 (D): -1.190 0.049 0.572 0.108 0.305 0.055 RESID 191 (A): 0.007 0.119 0.486 -0.054 0.438 -0.293 RESID 192 (M): -2.366 0.414 0.101 -1.617 ----- 0.132 RESID 193 (K): 1.361 0.241 -1.159 -0.153 0.605 -0.638 RESID 194 (Q): -1.852 0.286 -1.251 -0.814 0.663 -0.077 RESID 195 (N): -0.986 0.737 -0.956 -1.139 ----- -0.041 RESID 196 (V): 4.058 -0.221 ----- -0.203 ----- -0.292 RESID 197 (D): -0.115 0.162 -0.970 -1.768 -0.097 0.278 RESID 198 (K): -1.194 0.149 -2.125 -1.811 0.694 0.372 RESID 199 (W): 0.970 0.013 -1.821 -0.046 1.415 -0.750 RESID 200 (T): -3.184 0.331 -1.020 -4.338 2.102 -0.406 RESID 201 (K): 0.851 -0.285 -0.988 -0.811 0.577 0.552 RESID 202 (E): -0.056 -0.139 0.032 -0.397 0.035 -0.131 RESID 203 (E): 0.882 0.021 -0.883 -0.543 0.384 -0.314 RESID 204 (S): 0.456 -0.134 -0.302 -0.154 1.479 -0.274 RESID 205 (E): 0.000 -0.080 -0.325 -0.190 0.475 -0.008 RESID 206 (R): 0.104 -0.098 -0.010 -0.039 0.377 -0.508 RESID 207 (L): -0.467 -0.110 1.195 -0.393 0.066 -0.287 RESID 208 (A): 0.850 0.012 -0.096 -0.172 0.446 0.268 RESID 209 (M): -2.868 0.186 0.266 -1.352 -0.200 -0.335 RESID 210 (M): -0.830 0.160 0.051 -1.774 0.167 -0.652 RESID 211 (A): 2.063 0.183 -0.732 -1.067 1.116 -0.117 RESID 212 (E): 0.690 0.058 -1.416 -0.693 0.270 0.032 RESID 213 (Q): 1.614 0.022 0.273 -0.044 -0.864 -0.267 RESID 214 (G): 1.745 ----- 1.946 0.533 ----- -0.042 RESID 215 (I): -4.352 -0.106 1.766 0.789 1.015 -0.562 RESID 216 (S): -4.253 -0.488 2.243 1.488 0.070 -0.272 RESID 217 (G): -0.030 ----- 0.948 0.827 ----- -0.236 RESID 218 (A): -2.655 0.012 0.165 0.369 0.158 -0.316 RESID 219 (K): 0.854 -0.084 0.915 0.404 -2.430 0.685 RESID 220 (G): 1.483 ----- 0.968 0.478 ----- 0.206 RESID 221 (K): -0.804 -0.133 1.296 1.371 0.978 -0.142 RESID 222 (K): 0.458 -0.007 -0.506 0.156 0.301 -0.017 DATA CS_STAT_INFO N RMS: 2.845 ppm Count: 218 Average Difference: 0.591 +/- 2.789 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 227 Average Difference: 0.065 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 1.002 ppm Count: 207 Average Difference: -0.155 +/- 0.992 ppm DATA CS_STAT_INFO CA RMS: 1.207 ppm Count: 213 Average Difference: -0.357 +/- 1.155 ppm DATA CS_STAT_INFO CB RMS: 1.373 ppm Count: 175 Average Difference: -0.236 +/- 1.356 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 218 Average Difference: 0.030 +/- 0.458 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.245 4.245 5.420 -1.175 RESID 2 (S): CA 58.820 58.820 58.302 0.518 RESID 2 (S): CB 64.100 64.100 64.931 -0.831 RESID 3 (G): N 110.620 110.620 109.309 1.311 RESID 3 (G): C 174.320 174.320 172.595 1.725 RESID 3 (G): CA 45.560 45.560 44.398 1.162 RESID 3 (G): H 8.380 8.380 8.249 0.131 RESID 4 (I): N 119.570 119.570 120.601 -1.031 RESID 4 (I): HA 4.129 4.129 4.415 -0.286 RESID 4 (I): C 176.560 176.560 175.195 1.365 RESID 4 (I): CA 61.650 61.650 61.438 0.212 RESID 4 (I): CB 38.820 38.820 39.418 -0.598 RESID 4 (I): H 7.943 7.943 8.179 -0.236 RESID 5 (E): N 124.160 124.160 128.401 -4.241 RESID 5 (E): HA 4.244 4.244 4.548 -0.304 RESID 5 (E): C 177.130 177.130 176.140 0.990 RESID 5 (E): CA 57.330 57.330 56.315 1.015 RESID 5 (E): CB 33.380 33.380 29.656 3.724 RESID 5 (E): H 8.528 8.528 8.841 -0.313 RESID 6 (G): N 109.710 109.710 109.577 0.133 RESID 6 (G): C 173.890 173.890 174.498 -0.608 RESID 6 (G): CA 45.600 45.600 44.768 0.832 RESID 6 (G): H 8.327 8.327 8.523 -0.196 RESID 7 (C): N 120.930 120.930 118.719 2.211 RESID 7 (C): H 8.611 8.611 7.669 0.942 RESID 8 (T): N 115.240 115.240 120.615 -5.375 RESID 8 (T): HA 4.344 4.344 4.366 -0.022 RESID 8 (T): H 8.341 8.341 8.640 -0.299 RESID 9 (E): N 122.780 122.780 125.946 -3.166 RESID 9 (E): H 8.446 8.446 8.221 0.225 RESID 10 (D): N 120.950 120.950 124.708 -3.758 RESID 10 (D): HA 4.544 4.544 4.788 -0.244 RESID 10 (D): H 8.168 8.168 8.405 -0.237 RESID 11 (E): N 121.130 121.130 119.765 1.365 RESID 11 (E): HA 4.209 4.209 4.295 -0.086 RESID 11 (E): H 8.225 8.225 8.476 -0.251 RESID 12 (K): N 121.960 121.960 116.647 5.313 RESID 12 (K): HA 4.282 4.282 4.422 -0.140 RESID 12 (K): C 176.830 176.830 175.576 1.254 RESID 12 (K): H 8.236 8.236 7.679 0.557 RESID 13 (R): N 122.180 122.180 121.987 0.193 RESID 13 (R): HA 4.323 4.323 4.560 -0.237 RESID 13 (R): C 176.190 176.190 175.479 0.711 RESID 13 (R): CA 56.560 56.560 55.817 0.743 RESID 13 (R): CB 31.320 31.320 29.769 1.551 RESID 13 (R): H 8.206 8.206 8.630 -0.424 RESID 14 (D): N 121.150 121.150 122.301 -1.151 RESID 14 (D): HA 4.620 4.620 4.570 0.050 RESID 14 (D): C 176.260 176.260 176.392 -0.132 RESID 14 (D): CA 54.670 54.670 55.045 -0.375 RESID 14 (D): CB 41.380 41.380 41.279 0.101 RESID 14 (D): H 8.316 8.316 8.506 -0.190 RESID 15 (S): N 115.650 115.650 114.971 0.679 RESID 15 (S): HA 4.432 4.432 4.263 0.169 RESID 15 (S): C 174.600 174.600 174.148 0.452 RESID 15 (S): CA 58.780 58.780 57.713 1.067 RESID 15 (S): CB 64.020 64.020 63.374 0.645 RESID 15 (S): H 8.138 8.138 8.374 -0.236 RESID 16 (V): N 121.790 121.790 125.844 -4.054 RESID 16 (V): HA 4.093 4.093 3.977 0.116 RESID 16 (V): C 176.210 176.210 175.462 0.748 RESID 16 (V): CA 62.720 62.720 62.282 0.438 RESID 16 (V): H 8.058 8.058 8.201 -0.143 RESID 17 (V): N 123.660 123.660 128.410 -4.750 RESID 17 (V): HA 4.065 4.065 4.258 -0.193 RESID 17 (V): C 176.130 176.130 175.263 0.867 RESID 17 (V): CA 62.590 62.590 61.990 0.600 RESID 17 (V): CB 32.900 32.900 32.386 0.514 RESID 17 (V): H 8.090 8.090 8.079 0.011 RESID 18 (E): N 125.070 125.070 128.981 -3.911 RESID 18 (E): HA 4.245 4.245 4.528 -0.283 RESID 18 (E): C 176.960 176.960 176.259 0.701 RESID 18 (E): CA 56.940 56.940 55.483 1.457 RESID 18 (E): CB 30.450 30.450 30.452 -0.002 RESID 18 (E): H 8.397 8.397 8.600 -0.203 RESID 19 (G): N 110.370 110.370 111.172 -0.802 RESID 19 (G): C 174.020 174.020 173.990 0.030 RESID 19 (G): CA 45.520 45.520 44.863 0.657 RESID 19 (G): H 8.353 8.353 8.688 -0.335 RESID 20 (A): N 123.490 123.490 126.655 -3.165 RESID 20 (A): HA 4.294 4.294 4.578 -0.284 RESID 20 (A): C 177.730 177.730 176.779 0.951 RESID 20 (A): CA 52.880 52.880 52.041 0.839 RESID 20 (A): CB 19.710 19.710 19.425 0.285 RESID 20 (A): H 8.046 8.046 8.281 -0.235 RESID 21 (T): N 112.200 112.200 118.932 -6.732 RESID 21 (T): HA 4.266 4.266 4.391 -0.125 RESID 21 (T): C 174.470 174.470 173.786 0.684 RESID 21 (T): CA 61.900 61.900 61.497 0.403 RESID 21 (T): CB 69.940 69.940 70.338 -0.398 RESID 21 (T): H 7.939 7.939 8.254 -0.315 RESID 22 (S): N 117.710 117.710 122.386 -4.676 RESID 22 (S): HA 4.461 4.461 4.457 0.004 RESID 22 (S): C 174.740 174.740 173.511 1.229 RESID 22 (S): CA 58.310 58.310 58.252 0.058 RESID 22 (S): CB 64.330 64.330 61.839 2.491 RESID 22 (S): H 8.122 8.122 8.745 -0.623 RESID 23 (V): N 120.800 120.800 125.303 -4.503 RESID 23 (V): HA 4.072 4.072 4.132 -0.060 RESID 23 (V): C 175.890 175.890 176.128 -0.238 RESID 23 (V): CA 62.890 62.890 62.043 0.847 RESID 23 (V): CB 32.820 32.820 32.504 0.316 RESID 23 (V): H 8.099 8.099 7.815 0.284 RESID 24 (E): N 123.090 123.090 124.166 -1.076 RESID 24 (E): HA 4.201 4.201 4.012 0.189 RESID 24 (E): C 175.940 175.940 175.104 0.836 RESID 24 (E): CA 56.560 56.560 56.506 0.054 RESID 24 (E): CB 30.530 30.530 29.260 1.270 RESID 24 (E): H 8.294 8.294 8.623 -0.329 RESID 25 (A): N 124.300 124.300 126.301 -2.001 RESID 25 (A): HA 4.303 4.303 4.372 -0.069 RESID 25 (A): C 177.580 177.580 177.456 0.124 RESID 25 (A): CA 52.320 52.320 51.591 0.729 RESID 25 (A): CB 19.870 19.870 20.432 -0.562 RESID 25 (A): H 7.887 7.887 8.193 -0.306 RESID 26 (S): N 118.630 118.630 114.147 4.483 RESID 26 (S): HA 4.403 4.403 4.405 -0.002 RESID 26 (S): C 174.930 174.930 175.734 -0.804 RESID 26 (S): CA 57.540 57.540 58.039 -0.499 RESID 26 (S): CB 65.360 65.360 64.051 1.309 RESID 26 (S): H 8.614 8.614 8.248 0.366 RESID 27 (L): N 123.760 123.760 122.443 1.317 RESID 27 (L): HA 4.193 4.193 4.067 0.126 RESID 27 (L): C 177.730 177.730 178.176 -0.446 RESID 27 (L): CA 58.480 58.480 57.343 1.137 RESID 27 (L): CB 39.990 39.990 41.044 -1.054 RESID 27 (L): H 9.040 9.040 8.345 0.695 RESID 28 (K): N 117.640 117.640 120.330 -2.690 RESID 28 (K): HA 3.290 3.290 3.451 -0.161 RESID 28 (K): C 178.000 178.000 178.536 -0.536 RESID 28 (K): CA 60.920 60.920 59.163 1.757 RESID 28 (K): CB 32.300 32.300 31.626 0.674 RESID 28 (K): H 7.465 7.465 7.336 0.129 RESID 29 (E): N 118.120 118.120 117.943 0.177 RESID 29 (E): HA 4.013 4.013 4.002 0.011 RESID 29 (E): C 180.120 180.120 179.083 1.037 RESID 29 (E): CA 59.510 59.510 60.076 -0.566 RESID 29 (E): H 7.496 7.496 8.629 -1.133 RESID 30 (Q): N 120.700 120.700 119.578 1.122 RESID 30 (Q): HA 4.016 4.016 4.206 -0.190 RESID 30 (Q): C 178.150 178.150 178.559 -0.409 RESID 30 (Q): CA 60.060 60.060 58.393 1.667 RESID 30 (Q): CB 29.270 29.270 28.293 0.977 RESID 30 (Q): H 8.619 8.619 7.643 0.976 RESID 31 (I): N 118.240 118.240 120.943 -2.703 RESID 31 (I): HA 3.789 3.789 3.673 0.116 RESID 31 (I): C 177.900 177.900 177.865 0.035 RESID 31 (I): CA 65.240 65.240 65.501 -0.261 RESID 31 (I): CB 30.610 30.610 37.652 -7.042 RESID 31 (I): H 8.556 8.556 8.354 0.202 RESID 32 (D): N 119.490 119.490 120.804 -1.314 RESID 32 (D): HA 4.289 4.289 4.424 -0.135 RESID 32 (D): C 178.490 178.490 178.682 -0.192 RESID 32 (D): CA 58.140 58.140 58.487 -0.347 RESID 32 (D): CB 41.270 41.270 40.984 0.286 RESID 32 (D): H 8.392 8.392 8.255 0.137 RESID 33 (W): N 121.060 121.060 122.581 -1.521 RESID 33 (W): HA 4.116 4.116 4.412 -0.296 RESID 33 (W): C 179.730 179.730 178.082 1.648 RESID 33 (W): CA 63.100 63.100 61.375 1.725 RESID 33 (W): H 8.323 8.323 8.045 0.278 RESID 34 (L): N 120.790 120.790 121.499 -0.709 RESID 34 (L): HA 3.808 3.808 3.729 0.079 RESID 34 (L): C 179.240 179.240 178.722 0.518 RESID 34 (L): CA 58.910 58.910 57.947 0.963 RESID 34 (L): H 9.039 9.039 7.976 1.063 RESID 35 (A): N 119.500 119.500 121.302 -1.802 RESID 35 (A): HA 4.336 4.336 4.213 0.123 RESID 35 (A): C 180.670 180.670 179.366 1.304 RESID 35 (A): CA 55.740 55.740 55.477 0.264 RESID 35 (A): CB 18.760 18.760 18.341 0.419 RESID 35 (A): H 8.745 8.745 8.578 0.167 RESID 36 (E): N 117.270 117.270 119.155 -1.885 RESID 36 (E): HA 4.302 4.302 3.980 0.322 RESID 36 (E): C 177.540 177.540 178.215 -0.675 RESID 36 (E): CA 58.870 58.870 59.052 -0.182 RESID 36 (E): CB 29.660 29.660 29.500 0.160 RESID 36 (E): H 7.833 7.833 8.010 -0.177 RESID 37 (R): N 117.340 117.340 117.199 0.141 RESID 37 (R): HA 4.355 4.355 3.913 0.442 RESID 37 (R): C 177.190 177.190 178.558 -1.368 RESID 37 (R): CA 57.370 57.370 57.895 -0.525 RESID 37 (R): CB 29.980 29.980 29.733 0.247 RESID 37 (R): H 7.439 7.439 7.782 -0.343 RESID 38 (Y): N 115.590 115.590 120.009 -4.419 RESID 38 (Y): HA 4.557 4.557 4.392 0.165 RESID 38 (Y): C 174.530 174.530 175.992 -1.462 RESID 38 (Y): CA 58.870 58.870 59.961 -1.091 RESID 38 (Y): CB 39.850 39.850 38.931 0.919 RESID 38 (Y): H 7.387 7.387 7.725 -0.338 RESID 39 (S): N 111.080 111.080 114.471 -3.391 RESID 39 (S): HA 4.688 4.688 4.605 0.083 RESID 39 (S): C 173.630 173.630 173.026 0.604 RESID 39 (S): CA 56.980 56.980 58.089 -1.109 RESID 39 (S): CB 64.180 64.180 62.662 1.518 RESID 39 (S): H 7.866 7.866 7.761 0.105 RESID 40 (A): N 124.560 124.560 123.021 1.539 RESID 40 (A): HA 4.068 4.068 4.470 -0.402 RESID 40 (A): C 175.320 175.320 175.556 -0.236 RESID 40 (A): CA 52.830 52.830 50.624 2.206 RESID 40 (A): CB 19.710 19.710 20.762 -1.052 RESID 40 (A): H 6.600 6.600 6.973 -0.373 RESID 41 (D): N 117.360 117.360 123.277 -5.917 RESID 41 (D): HA 4.343 4.343 4.564 -0.221 RESID 41 (D): C 177.450 177.450 176.221 1.229 RESID 41 (D): CA 52.700 52.700 54.312 -1.612 RESID 41 (D): CB 40.330 40.330 41.346 -1.016 RESID 41 (D): H 7.983 7.983 8.496 -0.513 RESID 42 (L): N 126.760 126.760 122.187 4.573 RESID 42 (L): HA 4.357 4.357 4.809 -0.452 RESID 42 (L): C 178.110 178.110 177.790 0.320 RESID 42 (L): CA 54.290 54.290 53.859 0.431 RESID 42 (L): CB 41.120 41.120 41.908 -0.789 RESID 42 (L): H 8.930 8.930 8.301 0.629 RESID 43 (T): N 116.560 116.560 118.523 -1.963 RESID 43 (T): HA 3.787 3.787 4.032 -0.245 RESID 43 (T): C 175.430 175.430 175.394 0.036 RESID 43 (T): CA 66.570 66.570 66.168 0.402 RESID 43 (T): CB 69.230 69.230 68.249 0.981 RESID 43 (T): H 8.338 8.338 8.709 -0.371 RESID 44 (N): N 117.490 117.490 119.309 -1.819 RESID 44 (N): HA 4.736 4.736 4.504 0.232 RESID 44 (N): C 174.620 174.620 175.104 -0.484 RESID 44 (N): CA 53.480 53.480 54.373 -0.893 RESID 44 (N): CB 38.590 38.590 38.617 -0.028 RESID 44 (N): H 8.511 8.511 8.299 0.212 RESID 45 (K): N 119.040 119.040 120.971 -1.931 RESID 45 (K): HA 4.433 4.433 4.397 0.036 RESID 45 (K): C 175.320 175.320 175.616 -0.296 RESID 45 (K): CA 54.720 54.720 55.803 -1.083 RESID 45 (K): CB 33.850 33.850 32.873 0.977 RESID 45 (K): H 7.494 7.494 7.643 -0.149 RESID 46 (D): N 122.020 122.020 126.997 -4.977 RESID 46 (D): HA 4.688 4.688 4.729 -0.041 RESID 46 (D): C 177.200 177.200 176.531 0.669 RESID 46 (D): CA 53.050 53.050 53.760 -0.710 RESID 46 (D): CB 40.250 40.250 41.100 -0.850 RESID 46 (D): H 8.480 8.480 8.783 -0.303 RESID 47 (T): N 116.770 116.770 117.037 -0.267 RESID 47 (T): HA 2.443 2.443 4.400 -1.957 RESID 47 (T): CA 61.430 61.430 62.226 -0.796 RESID 47 (T): CB 68.990 68.990 68.094 0.896 RESID 47 (T): H 8.032 8.032 8.056 -0.024 RESID 48 (S): N 119.890 119.890 123.189 -3.299 RESID 48 (S): HA 4.071 4.071 4.493 -0.422 RESID 48 (S): CA 57.450 57.450 57.688 -0.238 RESID 48 (S): H 8.280 8.280 8.600 -0.320 RESID 49 (K): N 119.290 119.290 125.000 -5.710 RESID 49 (K): HA 4.587 4.587 4.034 0.553 RESID 49 (K): C 177.220 177.220 175.285 1.935 RESID 49 (K): CA 55.400 55.400 56.876 -1.476 RESID 49 (K): CB 31.800 31.800 32.055 -0.255 RESID 49 (K): H 7.906 7.906 8.012 -0.106 RESID 50 (W): N 121.730 121.730 121.693 0.037 RESID 50 (W): HA 4.693 4.693 4.643 0.050 RESID 50 (W): C 175.250 175.250 177.195 -1.945 RESID 50 (W): CA 56.600 56.600 56.213 0.387 RESID 50 (W): CB 28.320 28.320 29.198 -0.878 RESID 50 (W): H 7.753 7.753 8.176 -0.423 RESID 51 (N): N 126.500 126.500 125.551 0.949 RESID 51 (N): HA 5.095 5.095 5.107 -0.012 RESID 51 (N): C 175.900 175.900 175.325 0.575 RESID 51 (N): CA 52.410 52.410 52.040 0.370 RESID 51 (N): CB 36.380 36.380 38.018 -1.638 RESID 51 (N): H 8.963 8.963 8.935 0.028 RESID 52 (T): N 118.050 118.050 116.269 1.781 RESID 52 (T): HA 4.214 4.214 4.276 -0.062 RESID 52 (T): C 174.910 174.910 175.378 -0.468 RESID 52 (T): CA 69.130 69.130 66.500 2.630 RESID 52 (T): CB 68.360 68.360 69.261 -0.901 RESID 52 (T): H 7.685 7.685 7.903 -0.218 RESID 53 (D): N 122.020 122.020 121.114 0.906 RESID 53 (D): HA 4.248 4.248 4.394 -0.146 RESID 53 (D): C 178.620 178.620 178.128 0.492 RESID 53 (D): CA 58.480 58.480 57.204 1.276 RESID 53 (D): CB 40.090 40.090 39.954 0.136 RESID 53 (D): H 8.916 8.916 8.925 -0.009 RESID 54 (E): N 118.130 118.130 120.053 -1.923 RESID 54 (E): HA 3.909 3.909 4.127 -0.218 RESID 54 (E): C 179.260 179.260 178.389 0.871 RESID 54 (E): CA 59.590 59.590 59.069 0.521 RESID 54 (E): CB 30.060 30.060 29.552 0.508 RESID 54 (E): H 7.753 7.753 8.613 -0.860 RESID 55 (K): N 119.200 119.200 119.585 -0.385 RESID 55 (K): HA 4.256 4.256 4.172 0.084 RESID 55 (K): C 179.390 179.390 179.044 0.346 RESID 55 (K): CA 57.920 57.920 59.425 -1.505 RESID 55 (K): CB 31.400 31.400 32.722 -1.322 RESID 55 (K): H 8.090 8.090 7.429 0.661 RESID 56 (V): N 116.800 116.800 116.032 0.768 RESID 56 (V): HA 3.735 3.735 4.002 -0.267 RESID 56 (V): C 177.770 177.770 177.470 0.300 RESID 56 (V): CA 65.240 65.240 65.776 -0.536 RESID 56 (V): CB 31.160 31.160 30.976 0.184 RESID 56 (V): H 8.377 8.377 8.357 0.020 RESID 57 (K): N 125.540 125.540 118.853 6.687 RESID 57 (K): HA 4.054 4.054 4.489 -0.435 RESID 57 (K): C 178.370 178.370 177.886 0.484 RESID 57 (K): CA 59.890 59.890 58.884 1.006 RESID 57 (K): CB 32.660 32.660 32.181 0.479 RESID 57 (K): H 8.070 8.070 8.178 -0.108 RESID 58 (E): N 116.720 116.720 119.048 -2.328 RESID 58 (E): HA 4.052 4.052 4.377 -0.325 RESID 58 (E): C 177.170 177.170 178.044 -0.874 RESID 58 (E): CA 59.380 59.380 57.962 1.418 RESID 58 (E): CB 30.060 30.060 30.018 0.042 RESID 58 (E): H 7.511 7.511 7.675 -0.164 RESID 59 (L): N 115.750 115.750 119.760 -4.010 RESID 59 (L): HA 4.556 4.556 4.505 0.051 RESID 59 (L): C 177.370 177.370 178.609 -1.239 RESID 59 (L): CA 56.430 56.430 57.256 -0.826 RESID 59 (L): CB 44.990 44.990 42.836 2.154 RESID 59 (L): H 7.372 7.372 8.270 -0.898 RESID 60 (L): N 114.170 114.170 115.661 -1.491 RESID 60 (L): HA 4.542 4.542 4.410 0.132 RESID 60 (L): C 177.110 177.110 176.293 0.817 RESID 60 (L): CA 54.120 54.120 55.023 -0.903 RESID 60 (L): CB 45.220 45.220 43.357 1.863 RESID 60 (L): H 7.969 7.969 8.539 -0.570 RESID 61 (N): N 121.520 121.520 115.330 6.190 RESID 61 (N): HA 4.396 4.396 4.764 -0.368 RESID 61 (N): C 176.230 176.230 175.779 0.451 RESID 61 (N): CA 55.060 55.060 53.711 1.349 RESID 61 (N): CB 38.110 38.110 37.300 0.810 RESID 61 (N): H 8.829 8.829 7.681 1.148 RESID 62 (E): N 123.980 123.980 121.275 2.705 RESID 62 (E): HA 4.252 4.252 4.074 0.178 RESID 62 (E): C 177.770 177.770 177.616 0.154 RESID 62 (E): CA 59.510 59.510 58.810 0.700 RESID 62 (E): CB 28.400 28.400 29.539 -1.139 RESID 62 (E): H 9.516 9.516 8.893 0.623 RESID 63 (K): N 118.120 118.120 117.648 0.472 RESID 63 (K): HA 4.421 4.421 4.324 0.097 RESID 63 (K): C 176.470 176.470 177.358 -0.888 RESID 63 (K): CA 57.240 57.240 56.447 0.793 RESID 63 (K): CB 31.950 31.950 32.004 -0.054 RESID 63 (K): H 7.821 7.821 8.338 -0.517 RESID 64 (A): N 119.880 119.880 121.300 -1.420 RESID 64 (A): HA 3.947 3.947 4.534 -0.587 RESID 64 (A): C 176.280 176.280 177.153 -0.873 RESID 64 (A): CA 53.130 53.130 51.397 1.734 RESID 64 (A): CB 20.980 20.980 19.567 1.413 RESID 64 (A): H 7.764 7.764 7.712 0.052 RESID 65 (V): N 116.870 116.870 115.075 1.795 RESID 65 (V): HA 3.733 3.733 4.026 -0.293 RESID 65 (V): C 178.430 178.430 177.108 1.322 RESID 65 (V): CA 64.980 64.980 62.045 2.935 RESID 65 (V): CB 31.640 31.640 32.231 -0.591 RESID 65 (V): H 6.925 6.925 7.060 -0.135 RESID 66 (G): N 119.750 119.750 112.027 7.723 RESID 66 (G): CA 46.420 46.420 45.917 0.503 RESID 66 (G): H 9.513 9.513 8.966 0.547 RESID 67 (I): N 121.870 121.870 120.952 0.918 RESID 67 (I): HA 3.993 3.993 3.886 0.107 RESID 67 (I): C 176.960 176.960 176.551 0.409 RESID 67 (I): CA 61.990 61.990 62.870 -0.879 RESID 67 (I): H 8.067 8.067 8.325 -0.258 RESID 68 (E): N 125.190 125.190 118.830 6.360 RESID 68 (E): HA 3.700 3.700 4.096 -0.396 RESID 68 (E): C 178.240 178.240 178.613 -0.373 RESID 68 (E): CA 61.730 61.730 59.607 2.123 RESID 68 (E): CB 30.060 30.060 28.220 1.840 RESID 68 (E): H 9.761 9.761 8.887 0.874 RESID 69 (S): N 111.880 111.880 115.793 -3.913 RESID 69 (S): HA 4.170 4.170 4.601 -0.431 RESID 69 (S): C 177.070 177.070 176.380 0.690 RESID 69 (S): CA 62.260 62.260 61.130 1.130 RESID 69 (S): CB 63.030 63.030 62.954 0.076 RESID 69 (S): H 8.038 8.038 7.689 0.349 RESID 70 (R): N 121.310 121.310 124.026 -2.716 RESID 70 (R): HA 4.176 4.176 4.099 0.077 RESID 70 (R): C 178.090 178.090 178.303 -0.213 RESID 70 (R): CA 59.660 59.660 59.051 0.609 RESID 70 (R): H 7.245 7.245 8.184 -0.939 RESID 71 (L): N 117.950 117.950 119.156 -1.206 RESID 71 (L): HA 3.925 3.925 4.142 -0.217 RESID 71 (L): C 179.860 179.860 179.202 0.658 RESID 71 (L): CA 58.850 58.850 57.884 0.966 RESID 71 (L): CB 40.720 40.720 41.841 -1.121 RESID 71 (L): H 8.484 8.484 8.639 -0.155 RESID 72 (L): N 119.480 119.480 118.352 1.128 RESID 72 (L): HA 3.997 3.997 4.205 -0.208 RESID 72 (L): C 179.330 179.330 178.978 0.352 RESID 72 (L): CA 58.180 58.180 55.905 2.275 RESID 72 (L): CB 41.840 41.840 39.959 1.881 RESID 72 (L): H 8.455 8.455 7.566 0.889 RESID 73 (A): N 123.470 123.470 123.981 -0.511 RESID 73 (A): HA 4.161 4.161 3.957 0.204 RESID 73 (A): C 180.980 180.980 179.550 1.430 RESID 73 (A): CA 55.750 55.750 55.233 0.517 RESID 73 (A): CB 18.480 18.480 18.361 0.118 RESID 73 (A): H 7.649 7.649 8.297 -0.648 RESID 74 (I): N 118.760 118.760 118.565 0.195 RESID 74 (I): HA 3.294 3.294 3.616 -0.322 RESID 74 (I): C 179.130 179.130 177.858 1.272 RESID 74 (I): CA 63.890 63.890 65.060 -1.170 RESID 74 (I): H 7.796 7.796 8.576 -0.780 RESID 75 (A): N 127.070 127.070 122.936 4.134 RESID 75 (A): HA 3.838 3.838 3.963 -0.125 RESID 75 (A): C 178.840 178.840 178.885 -0.045 RESID 75 (A): CA 56.020 56.020 55.734 0.286 RESID 75 (A): CB 19.090 19.090 17.973 1.117 RESID 75 (A): H 8.895 8.895 8.282 0.613 RESID 76 (K): N 120.200 120.200 119.073 1.127 RESID 76 (K): HA 2.765 2.765 3.262 -0.497 RESID 76 (K): C 179.440 179.440 178.562 0.878 RESID 76 (K): CA 60.250 60.250 58.911 1.339 RESID 76 (K): CB 32.530 32.530 31.546 0.984 RESID 76 (K): H 8.150 8.150 7.814 0.336 RESID 77 (E): N 118.400 118.400 118.726 -0.326 RESID 77 (E): HA 4.310 4.310 4.019 0.291 RESID 77 (E): C 178.960 178.960 179.154 -0.194 RESID 77 (E): CA 58.220 58.220 58.947 -0.727 RESID 77 (E): H 7.547 7.547 7.893 -0.346 RESID 78 (F): N 118.020 118.020 119.665 -1.645 RESID 78 (F): HA 4.171 4.171 4.246 -0.075 RESID 78 (F): C 175.570 175.570 177.982 -2.412 RESID 78 (F): H 8.460 8.460 8.433 0.027 RESID 79 (H): N 122.700 122.700 120.157 2.543 RESID 79 (H): HA 4.131 4.131 4.173 -0.042 RESID 79 (H): CA 61.720 61.720 60.824 0.896 RESID 79 (H): H 8.349 8.349 8.971 -0.622 RESID 80 (K): N 120.920 120.920 118.913 2.007 RESID 80 (K): HA 4.146 4.146 4.170 -0.024 RESID 80 (K): C 179.530 179.530 179.202 0.328 RESID 80 (K): CA 60.480 60.480 59.389 1.091 RESID 80 (K): CB 31.070 31.070 32.360 -1.290 RESID 80 (K): H 8.256 8.256 8.336 -0.080 RESID 81 (L): N 120.720 120.720 118.056 2.664 RESID 81 (L): HA 3.949 3.949 4.222 -0.273 RESID 81 (L): C 177.830 177.830 178.092 -0.262 RESID 81 (L): CA 58.980 58.980 56.780 2.200 RESID 81 (L): CB 41.280 41.280 42.215 -0.935 RESID 81 (L): H 8.337 8.337 7.654 0.683 RESID 82 (K): N 120.620 120.620 116.794 3.826 RESID 82 (K): C 177.190 177.190 178.999 -1.809 RESID 82 (K): CA 60.890 60.890 57.071 3.819 RESID 82 (K): CB 35.030 35.030 33.009 2.021 RESID 82 (K): H 8.349 8.349 8.478 -0.129 RESID 83 (S): N 113.010 113.010 116.123 -3.113 RESID 83 (S): HA 3.959 3.959 4.155 -0.196 RESID 83 (S): C 175.150 175.150 176.519 -1.369 RESID 83 (S): CA 60.920 60.920 61.505 -0.585 RESID 83 (S): CB 63.390 63.390 62.607 0.783 RESID 83 (S): H 8.335 8.335 8.296 0.039 RESID 84 (V): N 120.960 120.960 119.802 1.158 RESID 84 (V): HA 3.851 3.851 3.925 -0.074 RESID 84 (V): C 178.670 178.670 176.814 1.856 RESID 84 (V): CA 65.280 65.280 64.703 0.577 RESID 84 (V): H 7.762 7.762 8.053 -0.291 RESID 85 (L): N 118.800 118.800 119.131 -0.331 RESID 85 (L): HA 4.038 4.038 4.497 -0.459 RESID 85 (L): C 177.110 177.110 176.165 0.945 RESID 85 (L): CA 58.480 58.480 55.534 2.946 RESID 85 (L): CB 45.770 45.770 43.626 2.144 RESID 85 (L): H 8.195 8.195 7.558 0.637 RESID 86 (C): N 115.230 115.230 117.751 -2.521 RESID 86 (C): HA 5.066 5.066 5.216 -0.150 RESID 86 (C): C 174.420 174.420 174.695 -0.275 RESID 86 (C): CA 58.950 58.950 57.220 1.730 RESID 86 (C): CB 30.140 30.140 31.253 -1.113 RESID 86 (C): H 8.461 8.461 7.736 0.725 RESID 87 (T): N 116.950 116.950 116.867 0.083 RESID 87 (T): HA 3.916 3.916 4.361 -0.445 RESID 87 (T): C 175.890 175.890 175.605 0.285 RESID 87 (T): CA 62.800 62.800 62.684 0.116 RESID 87 (T): CB 69.470 69.470 68.748 0.722 RESID 87 (T): H 8.118 8.118 8.695 -0.577 RESID 88 (G): N 111.400 111.400 113.061 -1.661 RESID 88 (G): C 174.280 174.280 174.339 -0.059 RESID 88 (G): CA 46.500 46.500 45.303 1.198 RESID 88 (G): H 8.699 8.699 8.727 -0.028 RESID 89 (V): N 121.000 121.000 123.037 -2.037 RESID 89 (V): HA 4.108 4.108 4.040 0.068 RESID 89 (V): C 175.190 175.190 174.799 0.391 RESID 89 (V): CA 61.690 61.690 62.130 -0.440 RESID 89 (V): CB 33.530 33.530 30.654 2.877 RESID 89 (V): H 7.719 7.719 7.543 0.176 RESID 90 (N): N 127.350 127.350 125.912 1.438 RESID 90 (N): HA 4.699 4.699 4.882 -0.183 RESID 90 (N): C 175.920 175.920 175.228 0.692 RESID 90 (N): CA 53.480 53.480 52.347 1.133 RESID 90 (N): CB 39.140 39.140 41.258 -2.118 RESID 90 (N): H 8.694 8.694 8.175 0.519 RESID 91 (E): N 125.380 125.380 119.210 6.170 RESID 91 (E): HA 4.005 4.005 4.426 -0.421 RESID 91 (E): C 177.050 177.050 176.139 0.911 RESID 91 (E): CA 60.190 60.190 57.152 3.038 RESID 91 (E): H 8.954 8.954 8.584 0.370 RESID 92 (T): N 115.220 115.220 115.486 -0.266 RESID 92 (T): HA 3.997 3.997 4.724 -0.727 RESID 92 (T): H 8.242 8.242 7.688 0.554 RESID 93 (P): HA 4.536 4.536 4.573 -0.037 RESID 93 (P): C 175.490 175.490 176.624 -1.134 RESID 93 (P): CA 62.030 62.030 62.201 -0.171 RESID 93 (P): CB 32.660 32.660 32.778 -0.118 RESID 94 (A): N 121.640 121.640 124.346 -2.706 RESID 94 (A): HA 3.806 3.806 4.160 -0.354 RESID 94 (A): C 177.410 177.410 177.302 0.108 RESID 94 (A): CA 54.370 54.370 52.749 1.621 RESID 94 (A): CB 19.000 19.000 18.851 0.149 RESID 94 (A): H 8.323 8.323 8.338 -0.015 RESID 95 (H): N 113.670 113.670 119.075 -5.405 RESID 95 (H): HA 4.699 4.699 4.558 0.141 RESID 95 (H): C 171.290 171.290 173.012 -1.722 RESID 95 (H): CA 54.460 54.460 55.141 -0.681 RESID 95 (H): CB 31.320 31.320 29.495 1.825 RESID 95 (H): H 7.577 7.577 8.020 -0.443 RESID 96 (V): N 117.190 117.190 124.111 -6.921 RESID 96 (V): HA 4.123 4.123 4.629 -0.506 RESID 96 (V): C 176.040 176.040 175.040 1.000 RESID 96 (V): CA 60.450 60.450 60.544 -0.094 RESID 96 (V): CB 34.480 34.480 33.632 0.848 RESID 96 (V): H 7.685 7.685 7.910 -0.225 RESID 97 (A): N 131.340 131.340 130.149 1.191 RESID 97 (A): HA 4.276 4.276 4.471 -0.195 RESID 97 (A): C 176.900 176.900 176.104 0.796 RESID 97 (A): CA 52.920 52.920 51.485 1.435 RESID 97 (A): CB 20.820 20.820 20.707 0.113 RESID 97 (A): H 8.716 8.716 7.674 1.042 RESID 98 (N): N 114.170 114.170 118.487 -4.317 RESID 98 (N): HA 4.807 4.807 4.834 -0.027 RESID 98 (N): C 174.340 174.340 173.591 0.749 RESID 98 (N): CA 52.190 52.190 53.073 -0.883 RESID 98 (N): CB 38.980 38.980 39.465 -0.485 RESID 98 (N): H 7.940 7.940 8.560 -0.620 RESID 99 (R): N 116.590 116.590 119.553 -2.963 RESID 99 (R): HA 4.906 4.906 4.468 0.438 RESID 99 (R): C 174.680 174.680 174.559 0.121 RESID 99 (R): CA 53.520 53.520 54.869 -1.349 RESID 99 (R): CB 29.430 29.430 31.963 -2.533 RESID 99 (R): H 7.399 7.399 7.982 -0.583 RESID 100 (V): N 120.070 120.070 124.112 -4.042 RESID 100 (V): HA 4.327 4.327 4.558 -0.231 RESID 100 (V): C 173.720 173.720 175.607 -1.887 RESID 100 (V): CA 61.390 61.390 61.114 0.276 RESID 100 (V): CB 29.110 29.110 34.639 -5.529 RESID 100 (V): H 9.373 9.373 8.694 0.679 RESID 101 (S): N 125.790 125.790 123.825 1.965 RESID 101 (S): HA 2.919 2.919 4.444 -1.525 RESID 101 (S): CA 57.280 57.280 57.148 0.133 RESID 101 (S): H 8.973 8.973 9.061 -0.088 RESID 102 (P): C 178.090 178.090 178.198 -0.108 RESID 102 (P): CA 66.350 66.350 65.586 0.764 RESID 102 (P): CB 31.800 31.800 31.703 0.097 RESID 103 (G): N 102.700 102.700 105.569 -2.869 RESID 103 (G): C 177.150 177.150 175.391 1.759 RESID 103 (G): CA 47.060 47.060 46.078 0.982 RESID 103 (G): H 8.323 8.323 8.271 0.052 RESID 104 (D): N 122.030 122.030 123.716 -1.686 RESID 104 (D): HA 4.561 4.561 4.513 0.048 RESID 104 (D): C 178.220 178.220 178.381 -0.161 RESID 104 (D): CA 57.240 57.240 57.835 -0.595 RESID 104 (D): CB 40.480 40.480 40.818 -0.338 RESID 104 (D): H 7.441 7.441 8.269 -0.828 RESID 105 (A): N 123.060 123.060 122.776 0.284 RESID 105 (A): HA 3.822 3.822 4.130 -0.308 RESID 105 (A): C 178.600 178.600 179.341 -0.741 RESID 105 (A): CA 55.960 55.960 55.639 0.321 RESID 105 (A): CB 19.240 19.240 18.622 0.618 RESID 105 (A): H 8.679 8.679 8.756 -0.077 RESID 106 (I): N 115.380 115.380 117.372 -1.992 RESID 106 (I): HA 3.677 3.677 3.894 -0.217 RESID 106 (I): C 177.980 177.980 178.362 -0.382 RESID 106 (I): CA 64.510 64.510 63.082 1.428 RESID 106 (I): CB 36.770 36.770 36.733 0.037 RESID 106 (I): H 7.525 7.525 7.820 -0.295 RESID 107 (S): N 114.190 114.190 116.636 -2.446 RESID 107 (S): HA 4.211 4.211 4.199 0.012 RESID 107 (S): C 176.550 176.550 176.992 -0.442 RESID 107 (S): CA 63.310 63.310 62.268 1.042 RESID 107 (S): CB 63.860 63.860 62.959 0.901 RESID 107 (S): H 7.823 7.823 7.918 -0.095 RESID 108 (M): N 121.050 121.050 121.986 -0.936 RESID 108 (M): HA 4.034 4.034 4.266 -0.233 RESID 108 (M): C 174.960 174.960 178.233 -3.273 RESID 108 (M): CA 60.880 60.880 60.018 0.862 RESID 108 (M): H 9.214 9.214 8.729 0.485 RESID 109 (L): N 117.910 117.910 120.700 -2.790 RESID 109 (L): HA 3.839 3.839 3.965 -0.126 RESID 109 (L): C 178.280 178.280 179.272 -0.992 RESID 109 (L): CA 58.950 58.950 58.232 0.718 RESID 109 (L): H 7.973 7.973 8.620 -0.647 RESID 110 (Y): N 115.370 115.370 117.730 -2.360 RESID 110 (Y): HA 4.155 4.155 4.232 -0.077 RESID 110 (Y): C 178.640 178.640 178.474 0.166 RESID 110 (Y): CA 61.950 61.950 62.192 -0.242 RESID 110 (Y): CB 38.900 38.900 37.922 0.978 RESID 110 (Y): H 7.288 7.288 8.115 -0.827 RESID 111 (V): N 120.060 120.060 120.141 -0.081 RESID 111 (V): HA 3.593 3.593 3.577 0.016 RESID 111 (V): C 178.350 178.350 177.709 0.641 RESID 111 (V): CA 66.520 66.520 67.204 -0.684 RESID 111 (V): CB 32.270 32.270 31.676 0.594 RESID 111 (V): H 8.456 8.456 8.520 -0.064 RESID 112 (L): N 118.770 118.770 120.037 -1.267 RESID 112 (L): HA 4.059 4.059 3.972 0.087 RESID 112 (L): C 178.730 178.730 179.879 -1.149 RESID 112 (L): CA 58.610 58.610 57.854 0.756 RESID 112 (L): CB 40.560 40.560 41.413 -0.853 RESID 112 (L): H 8.758 8.758 8.651 0.107 RESID 113 (S): N 114.190 114.190 115.202 -1.012 RESID 113 (S): HA 4.299 4.299 4.212 0.087 RESID 113 (S): C 176.870 176.870 176.853 0.017 RESID 113 (S): CA 62.330 62.330 61.808 0.522 RESID 113 (S): CB 63.070 63.070 63.143 -0.073 RESID 113 (S): H 7.437 7.437 7.708 -0.271 RESID 114 (I): N 123.670 123.670 121.713 1.957 RESID 114 (I): HA 3.950 3.950 3.853 0.097 RESID 114 (I): C 178.540 178.540 177.652 0.888 RESID 114 (I): CA 64.430 64.430 64.890 -0.460 RESID 114 (I): CB 38.430 38.430 38.110 0.320 RESID 114 (I): H 7.482 7.482 8.041 -0.559 RESID 115 (T): N 119.290 119.290 114.199 5.091 RESID 115 (T): HA 3.925 3.925 4.041 -0.116 RESID 115 (T): C 177.240 177.240 176.625 0.615 RESID 115 (T): CA 67.550 67.550 66.554 0.996 RESID 115 (T): CB 68.280 68.280 68.183 0.097 RESID 115 (T): H 9.013 9.013 8.800 0.213 RESID 116 (H): N 119.810 119.810 121.616 -1.806 RESID 116 (H): HA 3.936 3.936 4.574 -0.638 RESID 116 (H): C 178.130 178.130 177.301 0.829 RESID 116 (H): CA 62.540 62.540 60.119 2.421 RESID 116 (H): CB 31.640 31.640 30.147 1.493 RESID 116 (H): H 8.942 8.942 8.148 0.794 RESID 117 (R): N 121.200 121.200 119.985 1.215 RESID 117 (R): HA 4.114 4.114 4.228 -0.114 RESID 117 (R): C 179.800 179.800 178.845 0.955 RESID 117 (R): CA 60.230 60.230 58.948 1.282 RESID 117 (R): CB 30.610 30.610 29.945 0.665 RESID 117 (R): H 7.455 7.455 8.106 -0.651 RESID 118 (E): N 119.840 119.840 120.840 -1.000 RESID 118 (E): HA 4.472 4.472 4.373 0.099 RESID 118 (E): C 180.390 180.390 178.998 1.392 RESID 118 (E): CA 59.340 59.340 59.230 0.110 RESID 118 (E): CB 31.400 31.400 29.033 2.367 RESID 118 (E): H 8.416 8.416 8.258 0.158 RESID 119 (L): N 119.370 119.370 121.361 -1.991 RESID 119 (L): HA 4.123 4.123 4.078 0.045 RESID 119 (L): C 178.920 178.920 178.612 0.308 RESID 119 (L): CA 57.450 57.450 57.992 -0.542 RESID 119 (L): CB 42.380 42.380 41.916 0.464 RESID 119 (L): H 9.099 9.099 8.390 0.709 RESID 120 (S): N 117.210 117.210 113.728 3.482 RESID 120 (S): HA 3.967 3.967 4.030 -0.063 RESID 120 (S): C 176.280 176.280 177.155 -0.875 RESID 120 (S): CA 63.140 63.140 61.966 1.174 RESID 120 (S): CB 62.600 62.600 62.422 0.178 RESID 120 (S): H 8.267 8.267 8.452 -0.185 RESID 121 (S): N 118.370 118.370 118.756 -0.386 RESID 121 (S): HA 4.296 4.296 4.282 0.014 RESID 121 (S): C 177.070 177.070 176.126 0.944 RESID 121 (S): CA 61.990 61.990 61.162 0.828 RESID 121 (S): CB 62.990 62.990 63.359 -0.369 RESID 121 (S): H 7.787 7.787 7.747 0.040 RESID 122 (L): N 123.680 123.680 122.676 1.004 RESID 122 (L): HA 3.182 3.182 2.785 0.397 RESID 122 (L): C 176.810 176.810 177.412 -0.602 RESID 122 (L): CA 57.710 57.710 57.740 -0.030 RESID 122 (L): H 7.920 7.920 8.598 -0.678 RESID 123 (K): N 119.980 119.980 117.219 2.761 RESID 123 (K): HA 3.602 3.602 3.765 -0.163 RESID 123 (K): C 178.330 178.330 178.691 -0.361 RESID 123 (K): CA 60.490 60.490 59.384 1.106 RESID 123 (K): CB 32.270 32.270 31.578 0.693 RESID 123 (K): H 8.237 8.237 8.328 -0.091 RESID 124 (N): N 116.180 116.180 118.140 -1.960 RESID 124 (N): HA 4.335 4.335 4.316 0.019 RESID 124 (N): C 177.770 177.770 177.171 0.599 RESID 124 (N): CA 56.260 56.260 56.239 0.021 RESID 124 (N): CB 38.270 38.270 38.434 -0.164 RESID 124 (N): H 7.324 7.324 7.498 -0.174 RESID 125 (K): N 122.150 122.150 119.749 2.401 RESID 125 (K): HA 3.350 3.350 3.468 -0.118 RESID 125 (K): C 177.200 177.200 178.063 -0.863 RESID 125 (K): CA 56.940 56.940 57.853 -0.913 RESID 125 (K): CB 29.510 29.510 31.341 -1.831 RESID 125 (K): H 7.732 7.732 7.855 -0.123 RESID 126 (I): N 118.400 118.400 120.059 -1.659 RESID 126 (I): HA 3.566 3.566 3.076 0.490 RESID 126 (I): C 177.540 177.540 177.401 0.139 RESID 126 (I): CA 66.310 66.310 65.082 1.228 RESID 126 (I): CB 37.800 37.800 37.604 0.196 RESID 126 (I): H 8.116 8.116 8.031 0.085 RESID 127 (D): N 117.970 117.970 119.709 -1.739 RESID 127 (D): HA 4.296 4.296 4.226 0.070 RESID 127 (D): C 178.620 178.620 178.454 0.166 RESID 127 (D): CA 58.100 58.100 57.672 0.428 RESID 127 (D): CB 40.640 40.640 40.694 -0.054 RESID 127 (D): H 7.191 7.191 7.986 -0.795 RESID 128 (E): N 119.560 119.560 119.196 0.364 RESID 128 (E): HA 3.935 3.935 3.968 -0.033 RESID 128 (E): C 180.480 180.480 178.838 1.642 RESID 128 (E): CA 59.640 59.640 59.011 0.629 RESID 128 (E): CB 29.740 29.740 29.273 0.467 RESID 128 (E): H 7.245 7.245 7.440 -0.195 RESID 129 (W): N 123.190 123.190 115.944 7.246 RESID 129 (W): HA 4.580 4.580 4.509 0.071 RESID 129 (W): C 179.350 179.350 177.723 1.627 RESID 129 (W): CA 58.610 58.610 56.950 1.660 RESID 129 (W): CB 29.980 29.980 28.366 1.614 RESID 129 (W): H 8.934 8.934 7.560 1.374 RESID 130 (K): N 118.150 118.150 121.197 -3.047 RESID 130 (K): HA 4.080 4.080 4.217 -0.137 RESID 130 (K): C 177.430 177.430 177.808 -0.378 RESID 130 (K): CA 59.080 59.080 57.663 1.417 RESID 130 (K): CB 33.380 33.380 32.300 1.080 RESID 130 (K): H 8.694 8.694 7.894 0.800 RESID 131 (K): N 116.980 116.980 117.022 -0.042 RESID 131 (K): HA 4.200 4.200 4.177 0.023 RESID 131 (K): C 177.070 177.070 176.696 0.374 RESID 131 (K): CA 57.370 57.370 56.960 0.410 RESID 131 (K): CB 33.300 33.300 32.832 0.468 RESID 131 (K): H 7.432 7.432 7.560 -0.128 RESID 132 (V): N 120.920 120.920 119.428 1.492 RESID 132 (V): HA 3.828 3.828 4.050 -0.222 RESID 132 (V): C 176.230 176.230 174.606 1.624 RESID 132 (V): CA 64.850 64.850 61.867 2.983 RESID 132 (V): CB 31.480 31.480 33.099 -1.619 RESID 132 (V): H 7.242 7.242 7.313 -0.071 RESID 133 (K): N 128.310 128.310 127.138 1.172 RESID 133 (K): HA 4.469 4.469 4.588 -0.119 RESID 133 (K): C 175.720 175.720 174.219 1.501 RESID 133 (K): CA 55.360 55.360 53.892 1.468 RESID 133 (K): CB 34.720 34.720 34.908 -0.188 RESID 133 (K): H 8.297 8.297 8.154 0.143 RESID 134 (A): N 123.150 123.150 123.463 -0.313 RESID 134 (A): HA 4.317 4.317 4.779 -0.462 RESID 134 (A): C 178.010 178.010 177.231 0.779 RESID 134 (A): CA 52.450 52.450 52.017 0.432 RESID 134 (A): CB 19.480 19.480 18.942 0.538 RESID 134 (A): H 8.215 8.215 8.492 -0.277 RESID 135 (S): N 114.370 114.370 120.498 -6.128 RESID 135 (S): HA 4.698 4.698 4.686 0.012 RESID 135 (S): C 175.360 175.360 175.015 0.345 RESID 135 (S): CA 57.670 57.670 56.894 0.776 RESID 135 (S): CB 65.200 65.200 65.510 -0.310 RESID 135 (S): H 8.192 8.192 8.427 -0.235 RESID 136 (E): N 122.860 122.860 123.834 -0.974 RESID 136 (E): C 176.560 176.560 177.322 -0.762 RESID 136 (E): CA 58.390 58.390 58.482 -0.092 RESID 136 (E): CB 29.580 29.580 29.609 -0.029 RESID 136 (E): H 8.856 8.856 8.941 -0.085 RESID 137 (D): N 118.310 118.310 117.709 0.601 RESID 137 (D): HA 4.525 4.525 4.489 0.036 RESID 137 (D): C 176.900 176.900 176.605 0.295 RESID 137 (D): CA 54.290 54.290 54.230 0.060 RESID 137 (D): CB 40.480 40.480 41.089 -0.609 RESID 137 (D): H 8.138 8.138 7.933 0.205 RESID 138 (G): N 108.170 108.170 106.692 1.478 RESID 138 (G): C 174.940 174.940 174.490 0.450 RESID 138 (G): CA 45.560 45.560 44.728 0.832 RESID 138 (G): H 8.027 8.027 7.894 0.133 RESID 139 (T): N 117.720 117.720 119.113 -1.393 RESID 139 (T): HA 4.135 4.135 4.463 -0.328 RESID 139 (T): C 174.380 174.380 174.135 0.245 RESID 139 (T): CA 64.600 64.600 63.061 1.539 RESID 139 (T): CB 69.550 69.550 69.132 0.418 RESID 139 (T): H 8.009 8.009 7.754 0.255 RESID 140 (K): N 125.620 125.620 125.429 0.191 RESID 140 (K): HA 4.642 4.642 4.542 0.100 RESID 140 (K): C 177.190 177.190 174.816 2.374 RESID 140 (K): CA 55.230 55.230 55.126 0.104 RESID 140 (K): CB 35.030 35.030 34.397 0.633 RESID 140 (K): H 8.477 8.477 8.305 0.172 RESID 141 (V): N 116.850 116.850 116.057 0.793 RESID 141 (V): HA 3.924 3.924 4.263 -0.339 RESID 141 (V): C 175.620 175.620 175.694 -0.074 RESID 141 (V): CA 62.590 62.590 61.343 1.247 RESID 141 (V): H 7.985 7.985 8.011 -0.026 RESID 142 (I): N 123.310 123.310 128.212 -4.902 RESID 142 (I): HA 3.865 3.865 4.125 -0.260 RESID 142 (I): C 175.660 175.660 175.334 0.326 RESID 142 (I): CA 62.330 62.330 61.008 1.322 RESID 142 (I): H 8.395 8.395 8.867 -0.472 RESID 143 (Q): N 126.470 126.470 124.040 2.430 RESID 143 (Q): HA 4.395 4.395 4.397 -0.002 RESID 143 (Q): C 176.640 176.640 175.691 0.949 RESID 143 (Q): CA 57.280 57.280 56.654 0.626 RESID 143 (Q): CB 31.010 31.010 30.157 0.854 RESID 143 (Q): H 9.309 9.309 8.119 1.190 RESID 144 (N): N 112.670 112.670 117.470 -4.800 RESID 144 (N): HA 4.832 4.832 5.117 -0.285 RESID 144 (N): C 174.980 174.980 175.522 -0.542 RESID 144 (N): CA 52.450 52.450 52.611 -0.161 RESID 144 (N): CB 40.720 40.720 40.975 -0.255 RESID 144 (N): H 7.606 7.606 7.661 -0.055 RESID 145 (I): N 109.260 109.260 122.032 -12.772 RESID 145 (I): HA 3.993 3.993 3.712 0.281 RESID 145 (I): C 175.850 175.850 176.435 -0.585 RESID 145 (I): CA 64.080 64.080 63.702 0.378 RESID 145 (I): CB 35.110 35.110 38.155 -3.045 RESID 145 (I): H 7.717 7.717 8.605 -0.888 RESID 146 (K): N 118.050 118.050 118.936 -0.886 RESID 146 (K): HA 3.994 3.994 4.493 -0.499 RESID 146 (K): C 176.360 176.360 175.188 1.172 RESID 146 (K): CA 57.150 57.150 55.538 1.612 RESID 146 (K): CB 31.010 31.010 31.087 -0.077 RESID 146 (K): H 8.012 8.012 7.738 0.274 RESID 147 (D): N 122.790 122.790 120.599 2.191 RESID 147 (D): HA 4.306 4.306 4.702 -0.396 RESID 147 (D): C 176.450 176.450 176.216 0.234 RESID 147 (D): CA 55.230 55.230 52.879 2.351 RESID 147 (D): CB 44.120 44.120 44.145 -0.025 RESID 147 (D): H 7.182 7.182 7.425 -0.243 RESID 148 (D): N 128.410 128.410 122.762 5.648 RESID 148 (D): HA 4.451 4.451 4.260 0.191 RESID 148 (D): C 177.980 177.980 178.365 -0.385 RESID 148 (D): CA 57.750 57.750 58.292 -0.542 RESID 148 (D): CB 41.120 41.120 40.810 0.310 RESID 148 (D): H 8.927 8.927 8.678 0.249 RESID 149 (R): N 117.420 117.420 117.106 0.314 RESID 149 (R): HA 4.162 4.162 4.157 0.005 RESID 149 (R): C 177.710 177.710 178.342 -0.632 RESID 149 (R): CA 58.690 58.690 58.996 -0.306 RESID 149 (R): H 9.733 9.733 7.455 2.278 RESID 150 (T): N 107.520 107.520 116.524 -9.004 RESID 150 (T): HA 4.094 4.094 3.697 0.397 RESID 150 (T): C 177.170 177.170 176.702 0.468 RESID 150 (T): CA 62.160 62.160 65.754 -3.594 RESID 150 (T): CB 69.940 69.940 67.751 2.189 RESID 150 (T): H 7.688 7.688 7.102 0.586 RESID 151 (N): N 121.660 121.660 121.085 0.575 RESID 151 (N): HA 4.522 4.522 4.549 -0.027 RESID 151 (N): C 177.520 177.520 177.670 -0.150 RESID 151 (N): CA 57.620 57.620 56.642 0.978 RESID 151 (N): CB 38.350 38.350 38.083 0.267 RESID 151 (N): H 8.717 8.717 8.827 -0.110 RESID 152 (T): N 112.410 112.410 113.408 -0.998 RESID 152 (T): HA 3.988 3.988 4.091 -0.103 RESID 152 (T): C 177.340 177.340 176.650 0.690 RESID 152 (T): CA 65.410 65.410 65.967 -0.557 RESID 152 (T): CB 68.280 68.280 68.400 -0.120 RESID 152 (T): H 7.823 7.823 7.978 -0.155 RESID 153 (W): N 124.340 124.340 124.158 0.182 RESID 153 (W): HA 4.267 4.267 4.508 -0.241 RESID 153 (W): CA 63.010 63.010 61.452 1.558 RESID 153 (W): H 8.072 8.072 7.635 0.437 RESID 154 (F): N 118.820 118.820 118.871 -0.051 RESID 154 (F): HA 4.238 4.238 4.011 0.227 RESID 154 (F): C 178.960 178.960 178.058 0.902 RESID 154 (F): CA 64.680 64.680 62.444 2.236 RESID 154 (F): H 7.802 7.802 8.688 -0.886 RESID 155 (V): N 124.010 124.010 116.379 7.631 RESID 155 (V): HA 4.605 4.605 4.183 0.422 RESID 155 (V): C 180.440 180.440 177.616 2.824 RESID 155 (V): CA 66.270 66.270 65.278 0.992 RESID 155 (V): H 8.699 8.699 8.688 0.011 RESID 156 (A): N 121.800 121.800 121.970 -0.170 RESID 156 (A): HA 4.156 4.156 4.046 0.110 RESID 156 (A): C 178.070 178.070 179.103 -1.033 RESID 156 (A): CA 54.200 54.200 54.393 -0.193 RESID 156 (A): CB 18.210 18.210 18.433 -0.223 RESID 156 (A): H 7.984 7.984 7.467 0.517 RESID 157 (H): N 113.440 113.440 114.452 -1.012 RESID 157 (H): HA 4.685 4.685 4.254 0.431 RESID 157 (H): C 173.010 173.010 175.892 -2.882 RESID 157 (H): CA 56.900 56.900 57.233 -0.333 RESID 157 (H): CB 28.210 28.210 30.552 -2.342 RESID 157 (H): H 7.391 7.391 7.763 -0.372 RESID 158 (G): N 104.180 104.180 105.857 -1.677 RESID 158 (G): C 174.420 174.420 174.234 0.186 RESID 158 (G): CA 46.030 46.030 44.795 1.235 RESID 158 (G): H 7.648 7.648 7.720 -0.072 RESID 159 (F): N 118.540 118.540 123.292 -4.752 RESID 159 (F): HA 4.599 4.599 4.523 0.076 RESID 159 (F): C 175.080 175.080 175.255 -0.175 RESID 159 (F): CA 57.750 57.750 58.381 -0.631 RESID 159 (F): CB 40.400 40.400 38.132 2.268 RESID 159 (F): H 8.313 8.313 8.432 -0.119 RESID 160 (K): N 120.730 120.730 124.915 -4.185 RESID 160 (K): HA 4.686 4.686 4.544 0.142 RESID 160 (K): C 178.230 178.230 177.335 0.895 RESID 160 (K): CA 55.060 55.060 54.950 0.110 RESID 160 (K): CB 33.530 33.530 35.099 -1.569 RESID 160 (K): H 9.017 9.017 7.987 1.030 RESID 161 (V): N 124.990 124.990 124.713 0.277 RESID 161 (V): HA 3.468 3.468 3.689 -0.221 RESID 161 (V): C 178.090 178.090 177.041 1.049 RESID 161 (V): CA 67.460 67.460 65.887 1.573 RESID 161 (V): CB 31.320 31.320 31.925 -0.605 RESID 161 (V): H 8.701 8.701 8.777 -0.076 RESID 162 (A): N 118.140 118.140 118.614 -0.474 RESID 162 (A): HA 4.194 4.194 4.202 -0.009 RESID 162 (A): C 178.640 178.640 179.739 -1.099 RESID 162 (A): CA 54.250 54.250 54.646 -0.396 RESID 162 (A): CB 19.160 19.160 18.269 0.891 RESID 162 (A): H 8.482 8.482 8.298 0.184 RESID 163 (E): N 115.120 115.120 118.102 -2.982 RESID 163 (E): HA 4.454 4.454 4.481 -0.027 RESID 163 (E): C 176.110 176.110 177.123 -1.013 RESID 163 (E): CA 55.570 55.570 57.212 -1.643 RESID 163 (E): CB 30.690 30.690 30.781 -0.091 RESID 163 (E): H 7.622 7.622 7.956 -0.334 RESID 164 (L): N 121.040 121.040 117.221 3.819 RESID 164 (L): HA 5.020 5.020 5.036 -0.016 RESID 164 (L): C 177.940 177.940 175.398 2.542 RESID 164 (L): CA 54.160 54.160 54.108 0.052 RESID 164 (L): CB 42.850 42.850 42.992 -0.142 RESID 164 (L): H 7.340 7.340 8.273 -0.933 RESID 165 (N): N 120.320 120.320 119.080 1.240 RESID 165 (N): HA 4.587 4.587 4.839 -0.252 RESID 165 (N): C 176.750 176.750 174.418 2.332 RESID 165 (N): CA 52.190 52.190 51.818 0.372 RESID 165 (N): CB 39.690 39.690 41.717 -2.027 RESID 165 (N): H 8.419 8.419 8.659 -0.240 RESID 166 (D): N 120.010 120.010 123.278 -3.268 RESID 166 (D): HA 4.435 4.435 4.489 -0.054 RESID 166 (D): C 175.620 175.620 174.771 0.849 RESID 166 (D): CA 53.350 53.350 54.944 -1.594 RESID 166 (D): CB 38.900 38.900 41.610 -2.710 RESID 166 (D): H 8.299 8.299 8.431 -0.132 RESID 167 (V): N 121.580 121.580 123.216 -1.636 RESID 167 (V): HA 4.220 4.220 4.311 -0.091 RESID 167 (V): C 175.530 175.530 174.266 1.264 RESID 167 (V): CA 61.520 61.520 59.707 1.813 RESID 167 (V): CB 33.930 33.930 36.120 -2.190 RESID 167 (V): H 7.361 7.361 7.988 -0.627 RESID 168 (T): N 116.400 116.400 117.218 -0.818 RESID 168 (T): HA 4.816 4.816 5.121 -0.305 RESID 168 (T): C 175.570 175.570 176.200 -0.630 RESID 168 (T): CA 61.430 61.430 61.175 0.255 RESID 168 (T): CB 70.970 70.970 69.966 1.004 RESID 168 (T): H 8.142 8.142 8.126 0.016 RESID 169 (L): N 118.800 118.800 123.387 -4.587 RESID 169 (L): HA 3.944 3.944 4.138 -0.194 RESID 169 (L): C 179.070 179.070 178.734 0.336 RESID 169 (L): CA 58.440 58.440 58.067 0.373 RESID 169 (L): CB 41.120 41.120 40.715 0.405 RESID 169 (L): H 8.237 8.237 9.022 -0.785 RESID 170 (E): N 116.560 116.560 120.095 -3.535 RESID 170 (E): HA 4.010 4.010 4.010 0.000 RESID 170 (E): C 178.900 178.900 178.789 0.111 RESID 170 (E): CA 59.810 59.810 59.850 -0.040 RESID 170 (E): CB 29.510 29.510 29.194 0.316 RESID 170 (E): H 8.474 8.474 8.459 0.015 RESID 171 (K): N 120.690 120.690 119.920 0.770 RESID 171 (K): HA 4.136 4.136 4.130 0.006 RESID 171 (K): C 178.920 178.920 179.250 -0.330 RESID 171 (K): CA 59.080 59.080 58.493 0.587 RESID 171 (K): H 7.684 7.684 7.553 0.131 RESID 172 (L): N 118.480 118.480 120.366 -1.886 RESID 172 (L): HA 3.951 3.951 3.898 0.053 RESID 172 (L): C 177.940 177.940 178.712 -0.772 RESID 172 (L): CA 58.520 58.520 58.417 0.103 RESID 172 (L): CB 41.830 41.830 41.602 0.228 RESID 172 (L): H 8.138 8.138 8.368 -0.230 RESID 173 (A): N 118.900 118.900 120.600 -1.700 RESID 173 (A): HA 3.817 3.817 3.949 -0.132 RESID 173 (A): C 180.050 180.050 179.667 0.383 RESID 173 (A): CA 55.870 55.870 55.351 0.519 RESID 173 (A): CB 18.610 18.610 18.012 0.598 RESID 173 (A): H 8.739 8.739 8.510 0.229 RESID 174 (T): N 113.320 113.320 113.585 -0.265 RESID 174 (T): HA 3.968 3.968 4.098 -0.130 RESID 174 (T): C 176.300 176.300 176.752 -0.452 RESID 174 (T): CA 67.080 67.080 65.841 1.239 RESID 174 (T): CB 69.390 69.390 68.843 0.548 RESID 174 (T): H 7.603 7.603 7.575 0.028 RESID 175 (V): N 119.380 119.380 122.249 -2.869 RESID 175 (V): HA 3.965 3.965 3.735 0.230 RESID 175 (V): C 177.960 177.960 177.474 0.486 RESID 175 (V): CA 66.010 66.010 66.947 -0.937 RESID 175 (V): CB 31.560 31.560 31.741 -0.181 RESID 175 (V): H 7.558 7.558 8.144 -0.586 RESID 176 (V): N 119.720 119.720 120.001 -0.281 RESID 176 (V): HA 3.529 3.529 3.507 0.022 RESID 176 (V): C 178.030 178.030 177.432 0.598 RESID 176 (V): CA 67.980 67.980 66.956 1.024 RESID 176 (V): CB 31.010 31.010 31.269 -0.259 RESID 176 (V): H 8.583 8.583 8.742 -0.159 RESID 177 (N): N 117.380 117.380 117.952 -0.572 RESID 177 (N): HA 4.364 4.364 4.345 0.019 RESID 177 (N): C 178.070 178.070 177.115 0.955 RESID 177 (N): CA 57.030 57.030 56.683 0.347 RESID 177 (N): CB 38.820 38.820 38.508 0.312 RESID 177 (N): H 8.386 8.386 8.041 0.345 RESID 178 (E): N 118.920 118.920 120.011 -1.091 RESID 178 (E): HA 3.962 3.962 4.055 -0.093 RESID 178 (E): C 177.660 177.660 178.112 -0.452 RESID 178 (E): CA 59.340 59.340 58.976 0.364 RESID 178 (E): CB 29.660 29.660 29.762 -0.102 RESID 178 (E): H 7.940 7.940 7.612 0.328 RESID 179 (L): N 118.680 118.680 118.801 -0.121 RESID 179 (L): HA 4.425 4.425 4.044 0.381 RESID 179 (L): C 178.540 178.540 179.212 -0.672 RESID 179 (L): CA 58.390 58.390 57.439 0.951 RESID 179 (L): CB 43.170 43.170 42.454 0.716 RESID 179 (L): H 7.505 7.505 7.743 -0.238 RESID 180 (V): N 114.380 114.380 114.229 0.151 RESID 180 (V): HA 3.788 3.788 4.087 -0.299 RESID 180 (V): C 176.770 176.770 176.719 0.051 RESID 180 (V): CA 66.350 66.350 64.514 1.836 RESID 180 (V): CB 31.950 31.950 31.006 0.944 RESID 180 (V): H 8.500 8.500 8.082 0.418 RESID 181 (S): N 111.600 111.600 113.100 -1.500 RESID 181 (S): HA 4.649 4.649 4.474 0.175 RESID 181 (S): C 172.870 172.870 174.573 -1.703 RESID 181 (S): CA 57.410 57.410 57.502 -0.092 RESID 181 (S): CB 63.940 63.940 63.425 0.515 RESID 181 (S): H 7.719 7.719 7.698 0.021 RESID 182 (H): N 124.590 124.590 123.010 1.580 RESID 182 (H): HA 4.144 4.144 4.558 -0.414 RESID 182 (H): C 177.890 177.890 176.196 1.694 RESID 182 (H): CA 59.040 59.040 57.457 1.583 RESID 182 (H): CB 31.950 31.950 31.532 0.418 RESID 182 (H): H 7.181 7.181 7.460 -0.279 RESID 183 (K): N 127.600 127.600 126.910 0.690 RESID 183 (K): HA 4.001 4.001 3.968 0.033 RESID 183 (K): C 179.450 179.450 177.852 1.598 RESID 183 (K): CA 60.230 60.230 59.519 0.711 RESID 183 (K): CB 32.190 32.190 32.011 0.179 RESID 183 (K): H 8.602 8.602 8.351 0.251 RESID 184 (D): N 123.690 123.690 120.302 3.388 RESID 184 (D): HA 4.868 4.868 4.630 0.238 RESID 184 (D): C 178.600 178.600 178.054 0.546 RESID 184 (D): CA 58.570 58.570 56.739 1.831 RESID 184 (D): CB 41.510 41.510 41.320 0.190 RESID 184 (D): H 10.904 10.904 7.576 3.328 RESID 185 (M): N 122.140 122.140 120.674 1.466 RESID 185 (M): HA 4.139 4.139 4.280 -0.141 RESID 185 (M): C 177.810 177.810 177.966 -0.156 RESID 185 (M): CA 58.480 58.480 58.390 0.090 RESID 185 (M): CB 34.480 34.480 32.600 1.880 RESID 185 (M): H 7.424 7.424 8.236 -0.812 RESID 186 (I): N 119.110 119.110 119.451 -0.341 RESID 186 (I): HA 3.628 3.628 3.653 -0.025 RESID 186 (I): C 178.010 178.010 176.657 1.353 RESID 186 (I): CA 64.850 64.850 64.609 0.241 RESID 186 (I): H 8.262 8.262 8.386 -0.124 RESID 187 (Y): N 119.020 119.020 120.636 -1.616 RESID 187 (Y): HA 4.115 4.115 4.184 -0.069 RESID 187 (Y): C 178.810 178.810 177.177 1.633 RESID 187 (Y): CA 62.240 62.240 61.280 0.960 RESID 187 (Y): CB 45.770 45.770 38.473 7.297 RESID 187 (Y): H 7.768 7.768 7.553 0.215 RESID 188 (I): N 118.750 118.750 118.977 -0.227 RESID 188 (I): HA 3.418 3.418 3.313 0.105 RESID 188 (I): C 176.920 176.920 177.697 -0.777 RESID 188 (I): CA 65.710 65.710 63.770 1.940 RESID 188 (I): CB 37.800 37.800 36.364 1.435 RESID 188 (I): H 8.217 8.217 8.641 -0.424 RESID 189 (N): N 118.890 118.890 119.219 -0.329 RESID 189 (N): HA 4.306 4.306 4.191 0.115 RESID 189 (N): C 178.600 178.600 176.531 2.069 RESID 189 (N): CA 56.900 56.900 56.883 0.017 RESID 189 (N): CB 38.190 38.190 38.344 -0.154 RESID 189 (N): H 8.401 8.401 8.452 -0.051 RESID 190 (D): N 119.770 119.770 120.504 -0.734 RESID 190 (D): HA 4.326 4.326 4.319 0.007 RESID 190 (D): C 178.450 178.450 177.881 0.569 RESID 190 (D): CA 57.670 57.670 57.277 0.393 RESID 190 (D): CB 41.120 41.120 41.009 0.111 RESID 190 (D): H 8.351 8.351 7.965 0.386 RESID 191 (A): N 121.840 121.840 122.904 -1.064 RESID 191 (A): HA 3.943 3.943 3.827 0.116 RESID 191 (A): C 180.120 180.120 179.140 0.980 RESID 191 (A): CA 54.800 54.800 54.662 0.138 RESID 191 (A): CB 18.530 18.530 18.215 0.315 RESID 191 (A): H 7.883 7.883 8.112 -0.229 RESID 192 (M): N 115.660 115.660 118.555 -2.895 RESID 192 (M): HA 4.329 4.329 3.887 0.442 RESID 192 (M): C 178.330 178.330 177.673 0.657 RESID 192 (M): CA 56.470 56.470 57.815 -1.345 RESID 192 (M): H 8.235 8.235 8.270 -0.035 RESID 193 (K): N 120.910 120.910 119.213 1.697 RESID 193 (K): HA 4.034 4.034 3.750 0.284 RESID 193 (K): C 178.200 178.200 178.782 -0.582 RESID 193 (K): CA 59.850 59.850 59.862 -0.012 RESID 193 (K): CB 32.590 32.590 32.013 0.577 RESID 193 (K): H 7.642 7.642 8.040 -0.398 RESID 194 (Q): N 116.010 116.010 118.376 -2.366 RESID 194 (Q): HA 4.190 4.190 3.946 0.244 RESID 194 (Q): C 177.150 177.150 178.200 -1.050 RESID 194 (Q): CA 58.010 58.010 58.929 -0.919 RESID 194 (Q): CB 29.190 29.190 28.512 0.677 RESID 194 (Q): H 7.899 7.899 7.559 0.340 RESID 195 (N): N 117.220 117.220 118.954 -1.734 RESID 195 (N): HA 4.696 4.696 3.901 0.795 RESID 195 (N): C 175.920 175.920 177.189 -1.269 RESID 195 (N): CA 54.970 54.970 56.647 -1.677 RESID 195 (N): H 7.806 7.806 8.035 -0.229 RESID 196 (V): N 119.950 119.950 115.903 4.047 RESID 196 (V): HA 3.704 3.704 3.749 -0.045 RESID 196 (V): CA 65.030 65.030 65.523 -0.493 RESID 196 (V): H 7.987 7.987 8.208 -0.221 RESID 197 (D): N 121.220 121.220 120.367 0.853 RESID 197 (D): HA 4.487 4.487 4.309 0.178 RESID 197 (D): C 177.240 177.240 178.100 -0.860 RESID 197 (D): CA 56.210 56.210 57.861 -1.651 RESID 197 (D): CB 40.800 40.800 40.907 -0.107 RESID 197 (D): H 8.306 8.306 7.646 0.660 RESID 198 (K): N 118.860 118.860 120.390 -1.530 RESID 198 (K): HA 4.228 4.228 4.117 0.111 RESID 198 (K): C 177.300 177.300 178.790 -1.490 RESID 198 (K): CA 57.540 57.540 58.940 -1.400 RESID 198 (K): CB 33.060 33.060 32.104 0.956 RESID 198 (K): H 7.739 7.739 7.780 -0.041 RESID 199 (W): N 120.960 120.960 118.512 2.448 RESID 199 (W): HA 4.823 4.823 4.861 -0.038 RESID 199 (W): C 177.450 177.450 179.241 -1.791 RESID 199 (W): CA 57.800 57.800 58.223 -0.423 RESID 199 (W): CB 30.060 30.060 28.440 1.620 RESID 199 (W): H 7.947 7.947 8.629 -0.682 RESID 200 (T): N 113.940 113.940 116.555 -2.615 RESID 200 (T): HA 4.449 4.449 4.090 0.359 RESID 200 (T): C 175.700 175.700 176.646 -0.946 RESID 200 (T): CA 62.930 62.930 67.739 -4.809 RESID 200 (T): CB 70.730 70.730 68.215 2.515 RESID 200 (T): H 8.231 8.231 8.564 -0.333 RESID 201 (K): N 123.250 123.250 121.479 1.771 RESID 201 (K): HA 3.885 3.885 4.001 -0.116 RESID 201 (K): C 178.170 178.170 179.019 -0.849 RESID 201 (K): CA 59.040 59.040 59.546 -0.506 RESID 201 (K): CB 32.980 32.980 31.931 1.049 RESID 201 (K): H 8.309 8.309 8.089 0.220 RESID 202 (E): N 119.370 119.370 119.270 0.100 RESID 202 (E): HA 4.078 4.078 4.077 0.001 RESID 202 (E): C 178.770 178.770 179.378 -0.608 RESID 202 (E): CA 59.290 59.290 59.523 -0.233 RESID 202 (E): CB 29.660 29.660 29.541 0.119 RESID 202 (E): H 8.503 8.503 7.970 0.533 RESID 203 (E): N 121.080 121.080 120.313 0.767 RESID 203 (E): HA 4.075 4.075 4.103 -0.028 RESID 203 (E): C 178.320 178.320 179.290 -0.970 RESID 203 (E): CA 59.080 59.080 59.455 -0.375 RESID 203 (E): CB 30.060 30.060 29.266 0.794 RESID 203 (E): H 8.108 8.108 8.690 -0.582 RESID 204 (S): N 115.190 115.190 116.271 -1.081 RESID 204 (S): HA 4.060 4.060 4.210 -0.150 RESID 204 (S): C 176.710 176.710 176.981 -0.271 RESID 204 (S): CA 61.730 61.730 62.255 -0.525 RESID 204 (S): CB 64.490 64.490 62.915 1.575 RESID 204 (S): H 8.190 8.190 8.468 -0.278 RESID 205 (E): N 122.020 122.020 121.844 0.176 RESID 205 (E): HA 4.070 4.070 4.058 0.012 RESID 205 (E): C 178.430 178.430 178.895 -0.465 RESID 205 (E): CA 58.570 58.570 59.320 -0.750 RESID 205 (E): CB 29.660 29.660 29.562 0.098 RESID 205 (E): H 8.032 8.032 8.312 -0.280 RESID 206 (R): N 120.800 120.800 120.817 -0.017 RESID 206 (R): HA 4.032 4.032 4.099 -0.067 RESID 206 (R): C 178.490 178.490 178.411 0.079 RESID 206 (R): CA 59.160 59.160 59.392 -0.232 RESID 206 (R): CB 30.690 30.690 30.247 0.443 RESID 206 (R): H 7.862 7.862 8.084 -0.222 RESID 207 (L): N 119.620 119.620 119.407 0.213 RESID 207 (L): HA 4.039 4.039 4.035 0.004 RESID 207 (L): C 179.010 179.010 178.982 0.028 RESID 207 (L): CA 57.500 57.500 57.858 -0.358 RESID 207 (L): CB 41.910 41.910 41.721 0.188 RESID 207 (L): H 8.038 8.038 8.506 -0.468 RESID 208 (A): N 122.280 122.280 121.535 0.745 RESID 208 (A): HA 4.027 4.027 4.036 -0.009 RESID 208 (A): C 179.450 179.450 179.555 -0.105 RESID 208 (A): CA 54.800 54.800 54.971 -0.171 RESID 208 (A): CB 18.690 18.690 18.257 0.433 RESID 208 (A): H 7.922 7.922 8.330 -0.408 RESID 209 (M): N 117.230 117.230 118.704 -1.474 RESID 209 (M): HA 4.240 4.240 4.181 0.059 RESID 209 (M): C 178.130 178.130 178.009 0.121 RESID 209 (M): CA 57.750 57.750 58.872 -1.122 RESID 209 (M): CB 32.590 32.590 33.023 -0.433 RESID 209 (M): H 7.856 7.856 7.627 0.229 RESID 210 (M): N 118.960 118.960 117.660 1.300 RESID 210 (M): HA 4.193 4.193 4.368 -0.175 RESID 210 (M): C 177.680 177.680 177.796 -0.116 RESID 210 (M): CA 57.580 57.580 57.420 0.160 RESID 210 (M): CB 32.820 32.820 31.542 1.278 RESID 210 (M): H 7.921 7.921 8.434 -0.513 RESID 211 (A): N 122.780 122.780 121.465 1.315 RESID 211 (A): HA 4.197 4.197 4.532 -0.335 RESID 211 (A): C 178.820 178.820 180.145 -1.325 RESID 211 (A): CA 53.860 53.860 53.767 0.093 RESID 211 (A): CB 19.080 19.080 18.442 0.638 RESID 211 (A): H 7.941 7.941 8.078 -0.137 RESID 212 (E): N 118.610 118.610 119.110 -0.500 RESID 212 (E): HA 4.150 4.150 4.063 0.087 RESID 212 (E): C 177.620 177.620 178.712 -1.092 RESID 212 (E): CA 57.970 57.970 58.705 -0.735 RESID 212 (E): CB 29.980 29.980 29.564 0.415 RESID 212 (E): H 8.036 8.036 7.824 0.212 RESID 213 (Q): N 118.890 118.890 116.190 2.700 RESID 213 (Q): HA 4.246 4.246 4.153 0.093 RESID 213 (Q): C 177.300 177.300 176.819 0.481 RESID 213 (Q): CA 57.030 57.030 56.608 0.422 RESID 213 (Q): CB 29.350 29.350 28.899 0.451 RESID 213 (Q): H 8.102 8.102 7.946 0.156 RESID 214 (G): N 108.550 108.550 107.551 0.999 RESID 214 (G): C 174.660 174.660 173.341 1.319 RESID 214 (G): CA 46.030 46.030 45.018 1.012 RESID 214 (G): H 8.149 8.149 7.612 0.537 RESID 215 (I): N 119.390 119.390 120.542 -1.152 RESID 215 (I): HA 4.088 4.088 4.532 -0.444 RESID 215 (I): C 176.790 176.790 174.956 1.834 RESID 215 (I): CA 62.070 62.070 59.935 2.135 RESID 215 (I): CB 38.590 38.590 39.650 -1.060 RESID 215 (I): H 7.821 7.821 7.947 -0.126 RESID 216 (S): N 118.090 118.090 117.191 0.899 RESID 216 (S): HA 4.442 4.442 4.810 -0.368 RESID 216 (S): C 175.400 175.400 174.903 0.497 RESID 216 (S): CA 58.990 58.990 57.375 1.615 RESID 216 (S): CB 64.180 64.180 64.527 -0.347 RESID 216 (S): H 8.249 8.249 8.221 0.028 RESID 217 (G): N 110.740 110.740 112.050 -1.310 RESID 217 (G): C 174.130 174.130 172.797 1.333 RESID 217 (G): CA 45.650 45.650 45.498 0.152 RESID 217 (G): H 8.291 8.291 8.125 0.166 RESID 218 (A): N 123.590 123.590 125.905 -2.315 RESID 218 (A): HA 4.295 4.295 4.586 -0.291 RESID 218 (A): C 178.000 178.000 176.367 1.633 RESID 218 (A): CA 52.920 52.920 52.007 0.913 RESID 218 (A): CB 19.400 19.400 20.167 -0.767 RESID 218 (A): H 8.077 8.077 8.128 -0.051 RESID 219 (K): N 120.070 120.070 123.480 -3.410 RESID 219 (K): HA 4.355 4.355 4.387 -0.032 RESID 219 (K): C 176.920 176.920 176.675 0.245 RESID 219 (K): CA 56.470 56.470 55.929 0.541 RESID 219 (K): CB 31.010 31.010 32.769 -1.759 RESID 219 (K): H 8.223 8.223 8.306 -0.083 RESID 220 (G): N 109.790 109.790 111.083 -1.293 RESID 220 (G): C 174.360 174.360 173.612 0.748 RESID 220 (G): CA 45.650 45.650 44.741 0.909 RESID 220 (G): H 8.447 8.447 8.475 -0.028 RESID 221 (K): N 120.320 120.320 122.253 -1.933 RESID 221 (K): HA 4.353 4.353 4.655 -0.302 RESID 221 (K): C 176.450 176.450 175.539 0.911 RESID 221 (K): CA 56.470 56.470 54.677 1.793 RESID 221 (K): CB 33.530 33.530 34.866 -1.336 RESID 221 (K): H 8.116 8.116 7.907 0.209 RESID 222 (K): N 123.860 123.860 117.799 6.061 RESID 222 (K): HA 4.346 4.346 4.296 0.050 RESID 222 (K): C 175.320 175.320 176.040 -0.720 RESID 222 (K): CA 56.430 56.430 56.585 -0.155 RESID 222 (K): CB 33.450 33.450 33.214 0.236 RESID 222 (K): H 8.419 8.419 8.483 -0.064 N HA C CA CB H RESID 3 (G): 1.311 ----- 1.725 1.162 ----- 0.131 RESID 4 (I): -1.031 -0.286 1.365 0.212 -0.598 -0.236 RESID 5 (E): -4.241 -0.304 0.990 1.015 3.724 -0.313 RESID 6 (G): 0.133 ----- -0.608 0.832 ----- -0.196 RESID 7 (C): 2.211 ----- ----- ----- ----- 0.942 RESID 8 (T): -5.375 -0.022 ----- ----- ----- -0.299 RESID 9 (E): -3.166 ----- ----- ----- ----- 0.225 RESID 10 (D): -3.758 -0.244 ----- ----- ----- -0.237 RESID 11 (E): 1.365 -0.086 ----- ----- ----- -0.251 RESID 12 (K): 5.313 -0.140 1.254 ----- ----- 0.557 RESID 13 (R): 0.193 -0.237 0.711 0.743 1.551 -0.424 RESID 14 (D): -1.151 0.050 -0.132 -0.375 0.101 -0.190 RESID 15 (S): 0.679 0.169 0.452 1.067 0.645 -0.236 RESID 16 (V): -4.054 0.116 0.748 0.438 ----- -0.143 RESID 17 (V): -4.750 -0.193 0.867 0.600 0.514 0.011 RESID 18 (E): -3.911 -0.283 0.701 1.457 -0.002 -0.203 RESID 19 (G): -0.802 ----- 0.030 0.657 ----- -0.335 RESID 20 (A): -3.165 -0.284 0.951 0.839 0.285 -0.235 RESID 21 (T): -6.732 -0.125 0.684 0.403 -0.398 -0.315 RESID 22 (S): -4.676 0.004 1.229 0.058 2.491 -0.623 RESID 23 (V): -4.503 -0.060 -0.238 0.847 0.316 0.284 RESID 24 (E): -1.076 0.189 0.836 0.054 1.270 -0.329 RESID 25 (A): -2.001 -0.069 0.124 0.729 -0.562 -0.306 RESID 26 (S): 4.483 -0.002 -0.804 -0.499 1.309 0.366 RESID 27 (L): 1.317 0.126 -0.446 1.137 -1.054 0.695 RESID 28 (K): -2.690 -0.161 -0.536 1.757 0.674 0.129 RESID 29 (E): 0.177 0.011 1.037 -0.566 ----- -1.133 RESID 30 (Q): 1.122 -0.190 -0.409 1.667 0.977 0.976 RESID 31 (I): -2.703 0.116 0.035 -0.261 -7.042 0.202 RESID 32 (D): -1.314 -0.135 -0.192 -0.347 0.286 0.137 RESID 33 (W): -1.521 -0.296 1.648 1.725 ----- 0.278 RESID 34 (L): -0.709 0.079 0.518 0.963 ----- 1.063 RESID 35 (A): -1.802 0.123 1.304 0.264 0.419 0.167 RESID 36 (E): -1.885 0.322 -0.675 -0.182 0.160 -0.177 RESID 37 (R): 0.141 0.442 -1.368 -0.525 0.247 -0.343 RESID 38 (Y): -4.419 0.165 -1.462 -1.091 0.919 -0.338 RESID 39 (S): -3.391 0.083 0.604 -1.109 1.518 0.105 RESID 40 (A): 1.539 -0.402 -0.236 2.206 -1.052 -0.373 RESID 41 (D): -5.917 -0.221 1.229 -1.612 -1.016 -0.513 RESID 42 (L): 4.573 -0.452 0.320 0.431 -0.789 0.629 RESID 43 (T): -1.963 -0.245 0.036 0.402 0.981 -0.371 RESID 44 (N): -1.819 0.232 -0.484 -0.893 -0.028 0.212 RESID 45 (K): -1.931 0.036 -0.296 -1.083 0.977 -0.149 RESID 46 (D): -4.977 -0.041 0.669 -0.710 -0.850 -0.303 RESID 47 (T): -0.267 -1.957 ----- -0.796 0.896 -0.024 RESID 48 (S): -3.299 -0.422 ----- -0.238 ----- -0.320 RESID 49 (K): -5.710 0.553 1.935 -1.476 -0.255 -0.106 RESID 50 (W): 0.037 0.050 -1.945 0.387 -0.878 -0.423 RESID 51 (N): 0.949 -0.012 0.575 0.370 -1.638 0.028 RESID 52 (T): 1.781 -0.062 -0.468 2.630 -0.901 -0.218 RESID 53 (D): 0.906 -0.146 0.492 1.276 0.136 -0.009 RESID 54 (E): -1.923 -0.218 0.871 0.521 0.508 -0.860 RESID 55 (K): -0.385 0.084 0.346 -1.505 -1.322 0.661 RESID 56 (V): 0.768 -0.267 0.300 -0.536 0.184 0.020 RESID 57 (K): 6.687 -0.435 0.484 1.006 0.479 -0.108 RESID 58 (E): -2.328 -0.325 -0.874 1.418 0.042 -0.164 RESID 59 (L): -4.010 0.051 -1.239 -0.826 2.154 -0.898 RESID 60 (L): -1.491 0.132 0.817 -0.903 1.863 -0.570 RESID 61 (N): 6.190 -0.368 0.451 1.349 0.810 1.148 RESID 62 (E): 2.705 0.178 0.154 0.700 -1.139 0.623 RESID 63 (K): 0.472 0.097 -0.888 0.793 -0.054 -0.517 RESID 64 (A): -1.420 -0.587 -0.873 1.734 1.413 0.052 RESID 65 (V): 1.795 -0.293 1.322 2.935 -0.591 -0.135 RESID 66 (G): 7.723 ----- ----- 0.503 ----- 0.547 RESID 67 (I): 0.918 0.107 0.409 -0.879 ----- -0.258 RESID 68 (E): 6.360 -0.396 -0.373 2.123 1.840 0.874 RESID 69 (S): -3.913 -0.431 0.690 1.130 0.076 0.349 RESID 70 (R): -2.716 0.077 -0.213 0.609 ----- -0.939 RESID 71 (L): -1.206 -0.217 0.658 0.966 -1.121 -0.155 RESID 72 (L): 1.128 -0.208 0.352 2.275 1.881 0.889 RESID 73 (A): -0.511 0.204 1.430 0.517 0.118 -0.648 RESID 74 (I): 0.195 -0.322 1.272 -1.170 ----- -0.780 RESID 75 (A): 4.134 -0.125 -0.045 0.286 1.117 0.613 RESID 76 (K): 1.127 -0.497 0.878 1.339 0.984 0.336 RESID 77 (E): -0.326 0.291 -0.194 -0.727 ----- -0.346 RESID 78 (F): -1.645 -0.075 -2.412 ----- ----- 0.027 RESID 79 (H): 2.543 -0.042 ----- 0.896 ----- -0.622 RESID 80 (K): 2.007 -0.024 0.328 1.091 -1.290 -0.080 RESID 81 (L): 2.664 -0.273 -0.262 2.200 -0.935 0.683 RESID 82 (K): 3.826 ----- -1.809 3.819 2.021 -0.129 RESID 83 (S): -3.113 -0.196 -1.369 -0.585 0.783 0.039 RESID 84 (V): 1.158 -0.074 1.856 0.577 ----- -0.291 RESID 85 (L): -0.331 -0.459 0.945 2.946 2.144 0.637 RESID 86 (C): -2.521 -0.150 -0.275 1.730 -1.113 0.725 RESID 87 (T): 0.083 -0.445 0.285 0.116 0.722 -0.577 RESID 88 (G): -1.661 ----- -0.059 1.198 ----- -0.028 RESID 89 (V): -2.037 0.068 0.391 -0.440 2.877 0.176 RESID 90 (N): 1.438 -0.183 0.692 1.133 -2.118 0.519 RESID 91 (E): 6.170 -0.421 0.911 3.038 ----- 0.370 RESID 92 (T): -0.266 -0.727 ----- ----- ----- 0.554 RESID 93 (P): ----- -0.037 -1.134 -0.171 -0.118 ----- RESID 94 (A): -2.706 -0.354 0.108 1.621 0.149 -0.015 RESID 95 (H): -5.405 0.141 -1.722 -0.681 1.825 -0.443 RESID 96 (V): -6.921 -0.506 1.000 -0.094 0.848 -0.225 RESID 97 (A): 1.191 -0.195 0.796 1.435 0.113 1.042 RESID 98 (N): -4.317 -0.027 0.749 -0.883 -0.485 -0.620 RESID 99 (R): -2.963 0.438 0.121 -1.349 -2.533 -0.583 RESID 100 (V): -4.042 -0.231 -1.887 0.276 -5.529 0.679 RESID 101 (S): 1.965 -1.525 ----- 0.133 ----- -0.088 RESID 102 (P): ----- ----- -0.108 0.764 0.097 ----- RESID 103 (G): -2.869 ----- 1.759 0.982 ----- 0.052 RESID 104 (D): -1.686 0.048 -0.161 -0.595 -0.338 -0.828 RESID 105 (A): 0.284 -0.308 -0.741 0.321 0.618 -0.077 RESID 106 (I): -1.992 -0.217 -0.382 1.428 0.037 -0.295 RESID 107 (S): -2.446 0.012 -0.442 1.042 0.901 -0.095 RESID 108 (M): -0.936 -0.233 -3.273 0.862 ----- 0.485 RESID 109 (L): -2.790 -0.126 -0.992 0.718 ----- -0.647 RESID 110 (Y): -2.360 -0.077 0.166 -0.242 0.978 -0.827 RESID 111 (V): -0.081 0.016 0.641 -0.684 0.594 -0.064 RESID 112 (L): -1.267 0.087 -1.149 0.756 -0.853 0.107 RESID 113 (S): -1.012 0.087 0.017 0.522 -0.073 -0.271 RESID 114 (I): 1.957 0.097 0.888 -0.460 0.320 -0.559 RESID 115 (T): 5.091 -0.116 0.615 0.996 0.097 0.213 RESID 116 (H): -1.806 -0.638 0.829 2.421 1.493 0.794 RESID 117 (R): 1.215 -0.114 0.955 1.282 0.665 -0.651 RESID 118 (E): -1.000 0.099 1.392 0.110 2.367 0.158 RESID 119 (L): -1.991 0.045 0.308 -0.542 0.464 0.709 RESID 120 (S): 3.482 -0.063 -0.875 1.174 0.178 -0.185 RESID 121 (S): -0.386 0.014 0.944 0.828 -0.369 0.040 RESID 122 (L): 1.004 0.397 -0.602 -0.030 ----- -0.678 RESID 123 (K): 2.761 -0.163 -0.361 1.106 0.693 -0.091 RESID 124 (N): -1.960 0.019 0.599 0.021 -0.164 -0.174 RESID 125 (K): 2.401 -0.118 -0.863 -0.913 -1.831 -0.123 RESID 126 (I): -1.659 0.490 0.139 1.228 0.196 0.085 RESID 127 (D): -1.739 0.070 0.166 0.428 -0.054 -0.795 RESID 128 (E): 0.364 -0.033 1.642 0.629 0.467 -0.195 RESID 129 (W): 7.246 0.071 1.627 1.660 1.614 1.374 RESID 130 (K): -3.047 -0.137 -0.378 1.417 1.080 0.800 RESID 131 (K): -0.042 0.023 0.374 0.410 0.468 -0.128 RESID 132 (V): 1.492 -0.222 1.624 2.983 -1.619 -0.071 RESID 133 (K): 1.172 -0.119 1.501 1.468 -0.188 0.143 RESID 134 (A): -0.313 -0.462 0.779 0.432 0.538 -0.277 RESID 135 (S): -6.128 0.012 0.345 0.776 -0.310 -0.235 RESID 136 (E): -0.974 ----- -0.762 -0.092 -0.029 -0.085 RESID 137 (D): 0.601 0.036 0.295 0.060 -0.609 0.205 RESID 138 (G): 1.478 ----- 0.450 0.832 ----- 0.133 RESID 139 (T): -1.393 -0.328 0.245 1.539 0.418 0.255 RESID 140 (K): 0.191 0.100 2.374 0.104 0.633 0.172 RESID 141 (V): 0.793 -0.339 -0.074 1.247 ----- -0.026 RESID 142 (I): -4.902 -0.260 0.326 1.322 ----- -0.472 RESID 143 (Q): 2.430 -0.002 0.949 0.626 0.854 1.190 RESID 144 (N): -4.800 -0.285 -0.542 -0.161 -0.255 -0.055 RESID 145 (I): -12.772 0.281 -0.585 0.378 -3.045 -0.888 RESID 146 (K): -0.886 -0.499 1.172 1.612 -0.077 0.274 RESID 147 (D): 2.191 -0.396 0.234 2.351 -0.025 -0.243 RESID 148 (D): 5.648 0.191 -0.385 -0.542 0.310 0.249 RESID 149 (R): 0.314 0.005 -0.632 -0.306 ----- 2.278 RESID 150 (T): -9.004 0.397 0.468 -3.594 2.189 0.586 RESID 151 (N): 0.575 -0.027 -0.150 0.978 0.267 -0.110 RESID 152 (T): -0.998 -0.103 0.690 -0.557 -0.120 -0.155 RESID 153 (W): 0.182 -0.241 ----- 1.558 ----- 0.437 RESID 154 (F): -0.051 0.227 0.902 2.236 ----- -0.886 RESID 155 (V): 7.631 0.422 2.824 0.992 ----- 0.011 RESID 156 (A): -0.170 0.110 -1.033 -0.193 -0.223 0.517 RESID 157 (H): -1.012 0.431 -2.882 -0.333 -2.342 -0.372 RESID 158 (G): -1.677 ----- 0.186 1.235 ----- -0.072 RESID 159 (F): -4.752 0.076 -0.175 -0.631 2.268 -0.119 RESID 160 (K): -4.185 0.142 0.895 0.110 -1.569 1.030 RESID 161 (V): 0.277 -0.221 1.049 1.573 -0.605 -0.076 RESID 162 (A): -0.474 -0.009 -1.099 -0.396 0.891 0.184 RESID 163 (E): -2.982 -0.027 -1.013 -1.643 -0.091 -0.334 RESID 164 (L): 3.819 -0.016 2.542 0.052 -0.142 -0.933 RESID 165 (N): 1.240 -0.252 2.332 0.372 -2.027 -0.240 RESID 166 (D): -3.268 -0.054 0.849 -1.594 -2.710 -0.132 RESID 167 (V): -1.636 -0.091 1.264 1.813 -2.190 -0.627 RESID 168 (T): -0.818 -0.305 -0.630 0.255 1.004 0.016 RESID 169 (L): -4.587 -0.194 0.336 0.373 0.405 -0.785 RESID 170 (E): -3.535 0.000 0.111 -0.040 0.316 0.015 RESID 171 (K): 0.770 0.006 -0.330 0.587 ----- 0.131 RESID 172 (L): -1.886 0.053 -0.772 0.103 0.228 -0.230 RESID 173 (A): -1.700 -0.132 0.383 0.519 0.598 0.229 RESID 174 (T): -0.265 -0.130 -0.452 1.239 0.548 0.028 RESID 175 (V): -2.869 0.230 0.486 -0.937 -0.181 -0.586 RESID 176 (V): -0.281 0.022 0.598 1.024 -0.259 -0.159 RESID 177 (N): -0.572 0.019 0.955 0.347 0.312 0.345 RESID 178 (E): -1.091 -0.093 -0.452 0.364 -0.102 0.328 RESID 179 (L): -0.121 0.381 -0.672 0.951 0.716 -0.238 RESID 180 (V): 0.151 -0.299 0.051 1.836 0.944 0.418 RESID 181 (S): -1.500 0.175 -1.703 -0.092 0.515 0.021 RESID 182 (H): 1.580 -0.414 1.694 1.583 0.418 -0.279 RESID 183 (K): 0.690 0.033 1.598 0.711 0.179 0.251 RESID 184 (D): 3.388 0.238 0.546 1.831 0.190 3.328 RESID 185 (M): 1.466 -0.141 -0.156 0.090 1.880 -0.812 RESID 186 (I): -0.341 -0.025 1.353 0.241 ----- -0.124 RESID 187 (Y): -1.616 -0.069 1.633 0.960 7.297 0.215 RESID 188 (I): -0.227 0.105 -0.777 1.940 1.435 -0.424 RESID 189 (N): -0.329 0.115 2.069 0.017 -0.154 -0.051 RESID 190 (D): -0.734 0.007 0.569 0.393 0.111 0.386 RESID 191 (A): -1.064 0.116 0.980 0.138 0.315 -0.229 RESID 192 (M): -2.895 0.442 0.657 -1.345 ----- -0.035 RESID 193 (K): 1.697 0.284 -0.582 -0.012 0.577 -0.398 RESID 194 (Q): -2.366 0.244 -1.050 -0.919 0.677 0.340 RESID 195 (N): -1.734 0.795 -1.269 -1.677 ----- -0.229 RESID 196 (V): 4.047 -0.045 ----- -0.493 ----- -0.221 RESID 197 (D): 0.853 0.178 -0.860 -1.651 -0.107 0.660 RESID 198 (K): -1.530 0.111 -1.490 -1.400 0.956 -0.041 RESID 199 (W): 2.448 -0.038 -1.791 -0.423 1.620 -0.682 RESID 200 (T): -2.615 0.359 -0.946 -4.809 2.515 -0.333 RESID 201 (K): 1.771 -0.116 -0.849 -0.506 1.049 0.220 RESID 202 (E): 0.100 0.001 -0.608 -0.233 0.119 0.533 RESID 203 (E): 0.767 -0.028 -0.970 -0.375 0.794 -0.582 RESID 204 (S): -1.081 -0.150 -0.271 -0.525 1.575 -0.278 RESID 205 (E): 0.176 0.012 -0.465 -0.750 0.098 -0.280 RESID 206 (R): -0.017 -0.067 0.079 -0.232 0.443 -0.222 RESID 207 (L): 0.213 0.004 0.028 -0.358 0.188 -0.468 RESID 208 (A): 0.745 -0.009 -0.105 -0.171 0.433 -0.408 RESID 209 (M): -1.474 0.059 0.121 -1.122 -0.433 0.229 RESID 210 (M): 1.300 -0.175 -0.116 0.160 1.278 -0.513 RESID 211 (A): 1.315 -0.335 -1.325 0.093 0.638 -0.137 RESID 212 (E): -0.500 0.087 -1.092 -0.735 0.415 0.212 RESID 213 (Q): 2.700 0.093 0.481 0.422 0.451 0.156 RESID 214 (G): 0.999 ----- 1.319 1.012 ----- 0.537 RESID 215 (I): -1.152 -0.444 1.834 2.135 -1.060 -0.126 RESID 216 (S): 0.899 -0.368 0.497 1.615 -0.347 0.028 RESID 217 (G): -1.310 ----- 1.333 0.152 ----- 0.166 RESID 218 (A): -2.315 -0.291 1.633 0.913 -0.767 -0.051 RESID 219 (K): -3.410 -0.032 0.245 0.541 -1.759 -0.083 RESID 220 (G): -1.293 ----- 0.748 0.909 ----- -0.028 RESID 221 (K): -1.933 -0.302 0.911 1.793 -1.336 0.209 RESID 222 (K): 6.061 0.050 -0.720 -0.155 0.236 -0.064 DATA CS_STAT_INFO N RMS: 2.954 ppm Count: 218 Average Difference: 0.551 +/- 2.909 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 227 Average Difference: 0.061 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 1.013 ppm Count: 207 Average Difference: -0.175 +/- 1.000 ppm DATA CS_STAT_INFO CA RMS: 1.191 ppm Count: 213 Average Difference: -0.410 +/- 1.121 ppm DATA CS_STAT_INFO CB RMS: 1.404 ppm Count: 175 Average Difference: -0.194 +/- 1.394 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 218 Average Difference: 0.008 +/- 0.530 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.245 4.245 4.694 -0.449 RESID 2 (S): CA 58.820 58.820 58.125 0.695 RESID 2 (S): CB 64.100 64.100 63.835 0.265 RESID 3 (G): N 110.620 110.620 110.172 0.448 RESID 3 (G): C 174.320 174.320 173.739 0.581 RESID 3 (G): CA 45.560 45.560 44.491 1.069 RESID 3 (G): H 8.380 8.380 8.392 -0.012 RESID 4 (I): N 119.570 119.570 121.561 -1.991 RESID 4 (I): HA 4.129 4.129 4.220 -0.091 RESID 4 (I): C 176.560 176.560 175.554 1.006 RESID 4 (I): CA 61.650 61.650 60.368 1.282 RESID 4 (I): CB 38.820 38.820 37.505 1.315 RESID 4 (I): H 7.943 7.943 8.274 -0.331 RESID 5 (E): N 124.160 124.160 127.355 -3.195 RESID 5 (E): HA 4.244 4.244 4.533 -0.289 RESID 5 (E): C 177.130 177.130 176.320 0.810 RESID 5 (E): CA 57.330 57.330 56.324 1.006 RESID 5 (E): CB 33.380 33.380 30.295 3.085 RESID 5 (E): H 8.528 8.528 8.848 -0.320 RESID 6 (G): N 109.710 109.710 112.733 -3.023 RESID 6 (G): C 173.890 173.890 174.222 -0.332 RESID 6 (G): CA 45.600 45.600 45.082 0.518 RESID 6 (G): H 8.327 8.327 8.643 -0.316 RESID 7 (C): N 120.930 120.930 121.238 -0.308 RESID 7 (C): H 8.611 8.611 8.105 0.506 RESID 8 (T): N 115.240 115.240 121.736 -6.496 RESID 8 (T): HA 4.344 4.344 4.367 -0.023 RESID 8 (T): H 8.341 8.341 8.353 -0.012 RESID 9 (E): N 122.780 122.780 127.363 -4.583 RESID 9 (E): H 8.446 8.446 8.847 -0.401 RESID 10 (D): N 120.950 120.950 124.256 -3.306 RESID 10 (D): HA 4.544 4.544 4.827 -0.283 RESID 10 (D): H 8.168 8.168 8.024 0.144 RESID 11 (E): N 121.130 121.130 124.933 -3.803 RESID 11 (E): HA 4.209 4.209 4.035 0.174 RESID 11 (E): H 8.225 8.225 8.748 -0.523 RESID 12 (K): N 121.960 121.960 117.306 4.654 RESID 12 (K): HA 4.282 4.282 3.963 0.319 RESID 12 (K): C 176.830 176.830 175.405 1.425 RESID 12 (K): H 8.236 8.236 8.563 -0.327 RESID 13 (R): N 122.180 122.180 120.146 2.034 RESID 13 (R): HA 4.323 4.323 4.628 -0.305 RESID 13 (R): C 176.190 176.190 175.556 0.634 RESID 13 (R): CA 56.560 56.560 55.013 1.547 RESID 13 (R): CB 31.320 31.320 32.166 -0.846 RESID 13 (R): H 8.206 8.206 7.995 0.211 RESID 14 (D): N 121.150 121.150 124.389 -3.239 RESID 14 (D): HA 4.620 4.620 4.555 0.065 RESID 14 (D): C 176.260 176.260 176.042 0.218 RESID 14 (D): CA 54.670 54.670 54.634 0.036 RESID 14 (D): CB 41.380 41.380 40.946 0.434 RESID 14 (D): H 8.316 8.316 8.588 -0.272 RESID 15 (S): N 115.650 115.650 115.838 -0.188 RESID 15 (S): HA 4.432 4.432 4.118 0.314 RESID 15 (S): C 174.600 174.600 173.531 1.069 RESID 15 (S): CA 58.780 58.780 58.168 0.612 RESID 15 (S): CB 64.020 64.020 62.301 1.719 RESID 15 (S): H 8.138 8.138 8.345 -0.207 RESID 16 (V): N 121.790 121.790 122.458 -0.668 RESID 16 (V): HA 4.093 4.093 4.144 -0.051 RESID 16 (V): C 176.210 176.210 175.836 0.374 RESID 16 (V): CA 62.720 62.720 62.060 0.660 RESID 16 (V): H 8.058 8.058 8.117 -0.060 RESID 17 (V): N 123.660 123.660 128.328 -4.668 RESID 17 (V): HA 4.065 4.065 4.282 -0.217 RESID 17 (V): C 176.130 176.130 175.208 0.922 RESID 17 (V): CA 62.590 62.590 62.043 0.547 RESID 17 (V): CB 32.900 32.900 33.264 -0.364 RESID 17 (V): H 8.090 8.090 8.363 -0.273 RESID 18 (E): N 125.070 125.070 125.945 -0.875 RESID 18 (E): HA 4.245 4.245 4.620 -0.375 RESID 18 (E): C 176.960 176.960 175.412 1.548 RESID 18 (E): CA 56.940 56.940 55.917 1.023 RESID 18 (E): CB 30.450 30.450 31.163 -0.713 RESID 18 (E): H 8.397 8.397 8.552 -0.155 RESID 19 (G): N 110.370 110.370 111.132 -0.762 RESID 19 (G): C 174.020 174.020 172.913 1.107 RESID 19 (G): CA 45.520 45.520 45.687 -0.167 RESID 19 (G): H 8.353 8.353 8.460 -0.107 RESID 20 (A): N 123.490 123.490 124.360 -0.870 RESID 20 (A): HA 4.294 4.294 4.595 -0.301 RESID 20 (A): C 177.730 177.730 177.311 0.419 RESID 20 (A): CA 52.880 52.880 52.677 0.203 RESID 20 (A): CB 19.710 19.710 18.820 0.890 RESID 20 (A): H 8.046 8.046 8.097 -0.051 RESID 21 (T): N 112.200 112.200 117.243 -5.043 RESID 21 (T): HA 4.266 4.266 4.323 -0.057 RESID 21 (T): C 174.470 174.470 173.393 1.077 RESID 21 (T): CA 61.900 61.900 62.010 -0.110 RESID 21 (T): CB 69.940 69.940 69.665 0.275 RESID 21 (T): H 7.939 7.939 8.291 -0.352 RESID 22 (S): N 117.710 117.710 123.050 -5.340 RESID 22 (S): HA 4.461 4.461 4.633 -0.172 RESID 22 (S): C 174.740 174.740 174.458 0.282 RESID 22 (S): CA 58.310 58.310 58.004 0.306 RESID 22 (S): CB 64.330 64.330 63.477 0.853 RESID 22 (S): H 8.122 8.122 8.416 -0.294 RESID 23 (V): N 120.800 120.800 127.495 -6.695 RESID 23 (V): HA 4.072 4.072 3.901 0.171 RESID 23 (V): C 175.890 175.890 176.141 -0.251 RESID 23 (V): CA 62.890 62.890 62.353 0.537 RESID 23 (V): CB 32.820 32.820 30.946 1.874 RESID 23 (V): H 8.099 8.099 8.468 -0.369 RESID 24 (E): N 123.090 123.090 125.338 -2.248 RESID 24 (E): HA 4.201 4.201 4.007 0.194 RESID 24 (E): C 175.940 175.940 175.594 0.346 RESID 24 (E): CA 56.560 56.560 57.046 -0.486 RESID 24 (E): CB 30.530 30.530 29.368 1.162 RESID 24 (E): H 8.294 8.294 8.094 0.200 RESID 25 (A): N 124.300 124.300 124.655 -0.355 RESID 25 (A): HA 4.303 4.303 4.922 -0.619 RESID 25 (A): C 177.580 177.580 176.974 0.606 RESID 25 (A): CA 52.320 52.320 51.343 0.977 RESID 25 (A): CB 19.870 19.870 21.162 -1.292 RESID 25 (A): H 7.887 7.887 8.257 -0.370 RESID 26 (S): N 118.630 118.630 113.788 4.842 RESID 26 (S): HA 4.403 4.403 4.576 -0.173 RESID 26 (S): C 174.930 174.930 175.329 -0.399 RESID 26 (S): CA 57.540 57.540 56.975 0.565 RESID 26 (S): CB 65.360 65.360 64.672 0.688 RESID 26 (S): H 8.614 8.614 8.311 0.303 RESID 27 (L): N 123.760 123.760 123.960 -0.200 RESID 27 (L): HA 4.193 4.193 4.018 0.175 RESID 27 (L): C 177.730 177.730 178.577 -0.847 RESID 27 (L): CA 58.480 58.480 57.511 0.968 RESID 27 (L): CB 39.990 39.990 40.801 -0.811 RESID 27 (L): H 9.040 9.040 8.359 0.681 RESID 28 (K): N 117.640 117.640 120.117 -2.477 RESID 28 (K): HA 3.290 3.290 3.494 -0.204 RESID 28 (K): C 178.000 178.000 178.196 -0.196 RESID 28 (K): CA 60.920 60.920 58.992 1.928 RESID 28 (K): CB 32.300 32.300 31.408 0.892 RESID 28 (K): H 7.465 7.465 7.626 -0.161 RESID 29 (E): N 118.120 118.120 119.573 -1.453 RESID 29 (E): HA 4.013 4.013 4.129 -0.116 RESID 29 (E): C 180.120 180.120 178.820 1.300 RESID 29 (E): CA 59.510 59.510 59.169 0.341 RESID 29 (E): H 7.496 7.496 8.437 -0.941 RESID 30 (Q): N 120.700 120.700 119.611 1.089 RESID 30 (Q): HA 4.016 4.016 4.157 -0.141 RESID 30 (Q): C 178.150 178.150 178.522 -0.372 RESID 30 (Q): CA 60.060 60.060 58.322 1.738 RESID 30 (Q): CB 29.270 29.270 28.254 1.016 RESID 30 (Q): H 8.619 8.619 8.205 0.414 RESID 31 (I): N 118.240 118.240 121.201 -2.961 RESID 31 (I): HA 3.789 3.789 3.651 0.138 RESID 31 (I): C 177.900 177.900 177.851 0.049 RESID 31 (I): CA 65.240 65.240 65.995 -0.755 RESID 31 (I): CB 30.610 30.610 37.766 -7.156 RESID 31 (I): H 8.556 8.556 8.323 0.233 RESID 32 (D): N 119.490 119.490 119.896 -0.406 RESID 32 (D): HA 4.289 4.289 4.392 -0.103 RESID 32 (D): C 178.490 178.490 178.501 -0.011 RESID 32 (D): CA 58.140 58.140 58.663 -0.524 RESID 32 (D): CB 41.270 41.270 40.829 0.441 RESID 32 (D): H 8.392 8.392 8.543 -0.151 RESID 33 (W): N 121.060 121.060 123.003 -1.943 RESID 33 (W): HA 4.116 4.116 4.366 -0.250 RESID 33 (W): C 179.730 179.730 177.820 1.910 RESID 33 (W): CA 63.100 63.100 61.321 1.779 RESID 33 (W): H 8.323 8.323 7.860 0.463 RESID 34 (L): N 120.790 120.790 122.162 -1.372 RESID 34 (L): HA 3.808 3.808 3.901 -0.093 RESID 34 (L): C 179.240 179.240 178.976 0.264 RESID 34 (L): CA 58.910 58.910 57.959 0.951 RESID 34 (L): H 9.039 9.039 8.464 0.575 RESID 35 (A): N 119.500 119.500 121.112 -1.612 RESID 35 (A): HA 4.336 4.336 4.187 0.149 RESID 35 (A): C 180.670 180.670 179.446 1.224 RESID 35 (A): CA 55.740 55.740 55.281 0.459 RESID 35 (A): CB 18.760 18.760 18.443 0.317 RESID 35 (A): H 8.745 8.745 8.653 0.092 RESID 36 (E): N 117.270 117.270 118.652 -1.382 RESID 36 (E): HA 4.302 4.302 4.064 0.238 RESID 36 (E): C 177.540 177.540 178.436 -0.896 RESID 36 (E): CA 58.870 58.870 58.773 0.097 RESID 36 (E): CB 29.660 29.660 29.552 0.108 RESID 36 (E): H 7.833 7.833 8.093 -0.260 RESID 37 (R): N 117.340 117.340 117.470 -0.130 RESID 37 (R): HA 4.355 4.355 3.936 0.419 RESID 37 (R): C 177.190 177.190 178.868 -1.678 RESID 37 (R): CA 57.370 57.370 57.274 0.096 RESID 37 (R): CB 29.980 29.980 29.873 0.107 RESID 37 (R): H 7.439 7.439 7.818 -0.379 RESID 38 (Y): N 115.590 115.590 121.110 -5.520 RESID 38 (Y): HA 4.557 4.557 4.288 0.269 RESID 38 (Y): C 174.530 174.530 176.329 -1.799 RESID 38 (Y): CA 58.870 58.870 59.983 -1.113 RESID 38 (Y): CB 39.850 39.850 38.980 0.870 RESID 38 (Y): H 7.387 7.387 7.899 -0.512 RESID 39 (S): N 111.080 111.080 114.889 -3.809 RESID 39 (S): HA 4.688 4.688 4.556 0.132 RESID 39 (S): C 173.630 173.630 173.099 0.531 RESID 39 (S): CA 56.980 56.980 57.153 -0.173 RESID 39 (S): CB 64.180 64.180 62.105 2.075 RESID 39 (S): H 7.866 7.866 7.723 0.143 RESID 40 (A): N 124.560 124.560 124.036 0.524 RESID 40 (A): HA 4.068 4.068 4.425 -0.357 RESID 40 (A): C 175.320 175.320 175.290 0.030 RESID 40 (A): CA 52.830 52.830 51.127 1.704 RESID 40 (A): CB 19.710 19.710 21.091 -1.381 RESID 40 (A): H 6.600 6.600 6.854 -0.254 RESID 41 (D): N 117.360 117.360 122.014 -4.654 RESID 41 (D): HA 4.343 4.343 4.707 -0.364 RESID 41 (D): C 177.450 177.450 176.312 1.138 RESID 41 (D): CA 52.700 52.700 52.928 -0.229 RESID 41 (D): CB 40.330 40.330 43.863 -3.533 RESID 41 (D): H 7.983 7.983 8.361 -0.378 RESID 42 (L): N 126.760 126.760 123.918 2.842 RESID 42 (L): HA 4.357 4.357 4.788 -0.431 RESID 42 (L): C 178.110 178.110 177.572 0.538 RESID 42 (L): CA 54.290 54.290 53.629 0.661 RESID 42 (L): CB 41.120 41.120 40.252 0.868 RESID 42 (L): H 8.930 8.930 8.501 0.429 RESID 43 (T): N 116.560 116.560 118.338 -1.778 RESID 43 (T): HA 3.787 3.787 4.060 -0.273 RESID 43 (T): C 175.430 175.430 175.376 0.054 RESID 43 (T): CA 66.570 66.570 65.256 1.314 RESID 43 (T): CB 69.230 69.230 68.858 0.372 RESID 43 (T): H 8.338 8.338 7.808 0.530 RESID 44 (N): N 117.490 117.490 116.837 0.653 RESID 44 (N): HA 4.736 4.736 4.852 -0.116 RESID 44 (N): C 174.620 174.620 173.908 0.712 RESID 44 (N): CA 53.480 53.480 53.189 0.291 RESID 44 (N): CB 38.590 38.590 38.814 -0.224 RESID 44 (N): H 8.511 8.511 8.418 0.093 RESID 45 (K): N 119.040 119.040 121.417 -2.377 RESID 45 (K): HA 4.433 4.433 4.467 -0.034 RESID 45 (K): C 175.320 175.320 174.762 0.558 RESID 45 (K): CA 54.720 54.720 55.541 -0.821 RESID 45 (K): CB 33.850 33.850 33.205 0.645 RESID 45 (K): H 7.494 7.494 7.334 0.160 RESID 46 (D): N 122.020 122.020 126.016 -3.996 RESID 46 (D): HA 4.688 4.688 4.545 0.143 RESID 46 (D): C 177.200 177.200 176.419 0.781 RESID 46 (D): CA 53.050 53.050 54.019 -0.969 RESID 46 (D): CB 40.250 40.250 42.065 -1.815 RESID 46 (D): H 8.480 8.480 8.559 -0.079 RESID 47 (T): N 116.770 116.770 118.232 -1.462 RESID 47 (T): HA 2.443 2.443 4.456 -2.013 RESID 47 (T): CA 61.430 61.430 62.072 -0.642 RESID 47 (T): CB 68.990 68.990 68.305 0.685 RESID 47 (T): H 8.032 8.032 8.215 -0.183 RESID 48 (S): N 119.890 119.890 124.579 -4.689 RESID 48 (S): HA 4.071 4.071 4.617 -0.546 RESID 48 (S): CA 57.450 57.450 57.834 -0.384 RESID 48 (S): H 8.280 8.280 8.699 -0.419 RESID 49 (K): N 119.290 119.290 122.122 -2.832 RESID 49 (K): HA 4.587 4.587 4.105 0.482 RESID 49 (K): C 177.220 177.220 175.538 1.682 RESID 49 (K): CA 55.400 55.400 56.875 -1.475 RESID 49 (K): CB 31.800 31.800 31.029 0.771 RESID 49 (K): H 7.906 7.906 8.767 -0.861 RESID 50 (W): N 121.730 121.730 120.992 0.738 RESID 50 (W): HA 4.693 4.693 4.502 0.191 RESID 50 (W): C 175.250 175.250 175.580 -0.330 RESID 50 (W): CA 56.600 56.600 56.708 -0.108 RESID 50 (W): CB 28.320 28.320 27.637 0.683 RESID 50 (W): H 7.753 7.753 8.527 -0.774 RESID 51 (N): N 126.500 126.500 123.891 2.609 RESID 51 (N): HA 5.095 5.095 5.138 -0.043 RESID 51 (N): C 175.900 175.900 175.543 0.357 RESID 51 (N): CA 52.410 52.410 52.498 -0.088 RESID 51 (N): CB 36.380 36.380 38.864 -2.485 RESID 51 (N): H 8.963 8.963 8.412 0.551 RESID 52 (T): N 118.050 118.050 117.123 0.927 RESID 52 (T): HA 4.214 4.214 4.067 0.147 RESID 52 (T): C 174.910 174.910 175.653 -0.743 RESID 52 (T): CA 69.130 69.130 67.121 2.009 RESID 52 (T): CB 68.360 68.360 69.088 -0.728 RESID 52 (T): H 7.685 7.685 7.917 -0.232 RESID 53 (D): N 122.020 122.020 119.384 2.636 RESID 53 (D): HA 4.248 4.248 4.407 -0.159 RESID 53 (D): C 178.620 178.620 177.869 0.751 RESID 53 (D): CA 58.480 58.480 57.109 1.371 RESID 53 (D): CB 40.090 40.090 40.220 -0.130 RESID 53 (D): H 8.916 8.916 8.867 0.049 RESID 54 (E): N 118.130 118.130 120.952 -2.822 RESID 54 (E): HA 3.909 3.909 4.137 -0.228 RESID 54 (E): C 179.260 179.260 178.146 1.114 RESID 54 (E): CA 59.590 59.590 58.936 0.654 RESID 54 (E): CB 30.060 30.060 29.397 0.663 RESID 54 (E): H 7.753 7.753 8.001 -0.248 RESID 55 (K): N 119.200 119.200 119.702 -0.502 RESID 55 (K): HA 4.256 4.256 4.173 0.083 RESID 55 (K): C 179.390 179.390 179.219 0.171 RESID 55 (K): CA 57.920 57.920 58.728 -0.808 RESID 55 (K): CB 31.400 31.400 32.143 -0.743 RESID 55 (K): H 8.090 8.090 7.652 0.438 RESID 56 (V): N 116.800 116.800 116.314 0.486 RESID 56 (V): HA 3.735 3.735 4.066 -0.331 RESID 56 (V): C 177.770 177.770 177.597 0.173 RESID 56 (V): CA 65.240 65.240 65.714 -0.474 RESID 56 (V): CB 31.160 31.160 31.437 -0.277 RESID 56 (V): H 8.377 8.377 8.102 0.275 RESID 57 (K): N 125.540 125.540 122.083 3.457 RESID 57 (K): HA 4.054 4.054 4.348 -0.294 RESID 57 (K): C 178.370 178.370 178.264 0.106 RESID 57 (K): CA 59.890 59.890 59.002 0.888 RESID 57 (K): CB 32.660 32.660 31.915 0.745 RESID 57 (K): H 8.070 8.070 7.738 0.332 RESID 58 (E): N 116.720 116.720 118.417 -1.697 RESID 58 (E): HA 4.052 4.052 4.185 -0.133 RESID 58 (E): C 177.170 177.170 178.704 -1.534 RESID 58 (E): CA 59.380 59.380 58.909 0.471 RESID 58 (E): CB 30.060 30.060 29.868 0.192 RESID 58 (E): H 7.511 7.511 7.601 -0.090 RESID 59 (L): N 115.750 115.750 117.941 -2.191 RESID 59 (L): HA 4.556 4.556 4.375 0.181 RESID 59 (L): C 177.370 177.370 177.668 -0.298 RESID 59 (L): CA 56.430 56.430 56.290 0.140 RESID 59 (L): CB 44.990 44.990 43.177 1.813 RESID 59 (L): H 7.372 7.372 7.954 -0.582 RESID 60 (L): N 114.170 114.170 118.078 -3.908 RESID 60 (L): HA 4.542 4.542 4.536 0.006 RESID 60 (L): C 177.110 177.110 175.104 2.006 RESID 60 (L): CA 54.120 54.120 54.088 0.032 RESID 60 (L): CB 45.220 45.220 44.013 1.207 RESID 60 (L): H 7.969 7.969 8.152 -0.183 RESID 61 (N): N 121.520 121.520 117.387 4.133 RESID 61 (N): HA 4.396 4.396 4.418 -0.022 RESID 61 (N): C 176.230 176.230 176.029 0.201 RESID 61 (N): CA 55.060 55.060 54.228 0.832 RESID 61 (N): CB 38.110 38.110 37.533 0.577 RESID 61 (N): H 8.829 8.829 7.823 1.006 RESID 62 (E): N 123.980 123.980 119.303 4.677 RESID 62 (E): HA 4.252 4.252 3.966 0.286 RESID 62 (E): C 177.770 177.770 178.195 -0.425 RESID 62 (E): CA 59.510 59.510 59.005 0.505 RESID 62 (E): CB 28.400 28.400 29.154 -0.754 RESID 62 (E): H 9.516 9.516 8.979 0.537 RESID 63 (K): N 118.120 118.120 119.802 -1.682 RESID 63 (K): HA 4.421 4.421 4.095 0.326 RESID 63 (K): C 176.470 176.470 177.028 -0.558 RESID 63 (K): CA 57.240 57.240 57.734 -0.494 RESID 63 (K): CB 31.950 31.950 32.145 -0.195 RESID 63 (K): H 7.821 7.821 8.113 -0.292 RESID 64 (A): N 119.880 119.880 118.915 0.965 RESID 64 (A): HA 3.947 3.947 4.465 -0.518 RESID 64 (A): C 176.280 176.280 176.575 -0.295 RESID 64 (A): CA 53.130 53.130 51.329 1.801 RESID 64 (A): CB 20.980 20.980 19.708 1.272 RESID 64 (A): H 7.764 7.764 7.440 0.324 RESID 65 (V): N 116.870 116.870 119.213 -2.343 RESID 65 (V): HA 3.733 3.733 3.731 0.002 RESID 65 (V): C 178.430 178.430 176.626 1.804 RESID 65 (V): CA 64.980 64.980 64.005 0.975 RESID 65 (V): CB 31.640 31.640 31.926 -0.286 RESID 65 (V): H 6.925 6.925 7.486 -0.561 RESID 66 (G): N 119.750 119.750 115.863 3.887 RESID 66 (G): CA 46.420 46.420 45.779 0.641 RESID 66 (G): H 9.513 9.513 8.820 0.693 RESID 67 (I): N 121.870 121.870 121.828 0.042 RESID 67 (I): HA 3.993 3.993 3.721 0.272 RESID 67 (I): C 176.960 176.960 176.583 0.377 RESID 67 (I): CA 61.990 61.990 64.040 -2.050 RESID 67 (I): H 8.067 8.067 7.695 0.372 RESID 68 (E): N 125.190 125.190 118.644 6.546 RESID 68 (E): HA 3.700 3.700 4.076 -0.376 RESID 68 (E): C 178.240 178.240 179.009 -0.769 RESID 68 (E): CA 61.730 61.730 59.854 1.876 RESID 68 (E): CB 30.060 30.060 28.639 1.421 RESID 68 (E): H 9.761 9.761 8.869 0.892 RESID 69 (S): N 111.880 111.880 116.354 -4.474 RESID 69 (S): HA 4.170 4.170 4.339 -0.169 RESID 69 (S): C 177.070 177.070 176.631 0.439 RESID 69 (S): CA 62.260 62.260 61.579 0.681 RESID 69 (S): CB 63.030 63.030 62.855 0.175 RESID 69 (S): H 8.038 8.038 7.594 0.444 RESID 70 (R): N 121.310 121.310 123.503 -2.193 RESID 70 (R): HA 4.176 4.176 4.141 0.035 RESID 70 (R): C 178.090 178.090 178.671 -0.581 RESID 70 (R): CA 59.660 59.660 58.842 0.818 RESID 70 (R): H 7.245 7.245 8.536 -1.291 RESID 71 (L): N 117.950 117.950 119.832 -1.882 RESID 71 (L): HA 3.925 3.925 3.966 -0.041 RESID 71 (L): C 179.860 179.860 178.629 1.231 RESID 71 (L): CA 58.850 58.850 58.100 0.750 RESID 71 (L): CB 40.720 40.720 41.741 -1.021 RESID 71 (L): H 8.484 8.484 8.520 -0.036 RESID 72 (L): N 119.480 119.480 119.334 0.146 RESID 72 (L): HA 3.997 3.997 3.989 0.008 RESID 72 (L): C 179.330 179.330 178.934 0.396 RESID 72 (L): CA 58.180 58.180 58.176 0.004 RESID 72 (L): CB 41.840 41.840 41.301 0.539 RESID 72 (L): H 8.455 8.455 7.938 0.517 RESID 73 (A): N 123.470 123.470 121.759 1.711 RESID 73 (A): HA 4.161 4.161 4.026 0.135 RESID 73 (A): C 180.980 180.980 179.653 1.327 RESID 73 (A): CA 55.750 55.750 55.017 0.733 RESID 73 (A): CB 18.480 18.480 18.382 0.098 RESID 73 (A): H 7.649 7.649 8.360 -0.711 RESID 74 (I): N 118.760 118.760 118.617 0.143 RESID 74 (I): HA 3.294 3.294 3.741 -0.447 RESID 74 (I): C 179.130 179.130 177.759 1.371 RESID 74 (I): CA 63.890 63.890 64.917 -1.027 RESID 74 (I): H 7.796 7.796 8.488 -0.692 RESID 75 (A): N 127.070 127.070 122.901 4.169 RESID 75 (A): HA 3.838 3.838 4.180 -0.342 RESID 75 (A): C 178.840 178.840 178.850 -0.010 RESID 75 (A): CA 56.020 56.020 55.395 0.625 RESID 75 (A): CB 19.090 19.090 17.962 1.129 RESID 75 (A): H 8.895 8.895 8.615 0.280 RESID 76 (K): N 120.200 120.200 119.272 0.928 RESID 76 (K): HA 2.765 2.765 3.267 -0.502 RESID 76 (K): C 179.440 179.440 178.708 0.732 RESID 76 (K): CA 60.250 60.250 59.525 0.725 RESID 76 (K): CB 32.530 32.530 32.058 0.472 RESID 76 (K): H 8.150 8.150 7.898 0.252 RESID 77 (E): N 118.400 118.400 119.156 -0.756 RESID 77 (E): HA 4.310 4.310 4.047 0.263 RESID 77 (E): C 178.960 178.960 179.186 -0.226 RESID 77 (E): CA 58.220 58.220 59.366 -1.146 RESID 77 (E): H 7.547 7.547 7.820 -0.273 RESID 78 (F): N 118.020 118.020 119.499 -1.479 RESID 78 (F): HA 4.171 4.171 4.271 -0.100 RESID 78 (F): C 175.570 175.570 177.928 -2.358 RESID 78 (F): H 8.460 8.460 8.529 -0.069 RESID 79 (H): N 122.700 122.700 120.011 2.689 RESID 79 (H): HA 4.131 4.131 4.242 -0.111 RESID 79 (H): CA 61.720 61.720 60.419 1.301 RESID 79 (H): H 8.349 8.349 8.852 -0.503 RESID 80 (K): N 120.920 120.920 120.546 0.374 RESID 80 (K): HA 4.146 4.146 4.104 0.042 RESID 80 (K): C 179.530 179.530 179.095 0.435 RESID 80 (K): CA 60.480 60.480 58.603 1.877 RESID 80 (K): CB 31.070 31.070 32.080 -1.010 RESID 80 (K): H 8.256 8.256 8.443 -0.187 RESID 81 (L): N 120.720 120.720 119.518 1.202 RESID 81 (L): HA 3.949 3.949 4.134 -0.185 RESID 81 (L): C 177.830 177.830 178.867 -1.037 RESID 81 (L): CA 58.980 58.980 57.524 1.456 RESID 81 (L): CB 41.280 41.280 42.069 -0.789 RESID 81 (L): H 8.337 8.337 8.186 0.151 RESID 82 (K): N 120.620 120.620 118.261 2.359 RESID 82 (K): C 177.190 177.190 179.129 -1.939 RESID 82 (K): CA 60.890 60.890 58.099 2.791 RESID 82 (K): CB 35.030 35.030 32.236 2.794 RESID 82 (K): H 8.349 8.349 8.508 -0.159 RESID 83 (S): N 113.010 113.010 115.644 -2.634 RESID 83 (S): HA 3.959 3.959 4.220 -0.261 RESID 83 (S): C 175.150 175.150 175.920 -0.770 RESID 83 (S): CA 60.920 60.920 61.595 -0.675 RESID 83 (S): CB 63.390 63.390 63.016 0.374 RESID 83 (S): H 8.335 8.335 8.240 0.095 RESID 84 (V): N 120.960 120.960 121.509 -0.549 RESID 84 (V): HA 3.851 3.851 3.969 -0.118 RESID 84 (V): C 178.670 178.670 176.515 2.155 RESID 84 (V): CA 65.280 65.280 63.288 1.992 RESID 84 (V): H 7.762 7.762 7.344 0.418 RESID 85 (L): N 118.800 118.800 120.139 -1.339 RESID 85 (L): HA 4.038 4.038 4.268 -0.230 RESID 85 (L): C 177.110 177.110 176.279 0.831 RESID 85 (L): CA 58.480 58.480 56.804 1.675 RESID 85 (L): CB 45.770 45.770 42.831 2.939 RESID 85 (L): H 8.195 8.195 7.375 0.820 RESID 86 (C): N 115.230 115.230 115.106 0.124 RESID 86 (C): HA 5.066 5.066 5.033 0.033 RESID 86 (C): C 174.420 174.420 174.992 -0.572 RESID 86 (C): CA 58.950 58.950 59.863 -0.913 RESID 86 (C): CB 30.140 30.140 28.951 1.189 RESID 86 (C): H 8.461 8.461 8.287 0.174 RESID 87 (T): N 116.950 116.950 117.147 -0.197 RESID 87 (T): HA 3.916 3.916 4.331 -0.415 RESID 87 (T): C 175.890 175.890 175.697 0.193 RESID 87 (T): CA 62.800 62.800 63.402 -0.602 RESID 87 (T): CB 69.470 69.470 69.490 -0.020 RESID 87 (T): H 8.118 8.118 8.421 -0.303 RESID 88 (G): N 111.400 111.400 115.798 -4.398 RESID 88 (G): C 174.280 174.280 173.910 0.370 RESID 88 (G): CA 46.500 46.500 45.578 0.922 RESID 88 (G): H 8.699 8.699 8.627 0.072 RESID 89 (V): N 121.000 121.000 121.740 -0.740 RESID 89 (V): HA 4.108 4.108 4.124 -0.016 RESID 89 (V): C 175.190 175.190 175.026 0.164 RESID 89 (V): CA 61.690 61.690 61.885 -0.195 RESID 89 (V): CB 33.530 33.530 32.598 0.932 RESID 89 (V): H 7.719 7.719 7.559 0.160 RESID 90 (N): N 127.350 127.350 124.467 2.883 RESID 90 (N): HA 4.699 4.699 4.790 -0.091 RESID 90 (N): C 175.920 175.920 175.140 0.780 RESID 90 (N): CA 53.480 53.480 52.662 0.818 RESID 90 (N): CB 39.140 39.140 39.619 -0.479 RESID 90 (N): H 8.694 8.694 8.425 0.269 RESID 91 (E): N 125.380 125.380 117.787 7.593 RESID 91 (E): HA 4.005 4.005 4.289 -0.284 RESID 91 (E): C 177.050 177.050 176.066 0.984 RESID 91 (E): CA 60.190 60.190 56.968 3.222 RESID 91 (E): H 8.954 8.954 8.711 0.243 RESID 92 (T): N 115.220 115.220 116.588 -1.368 RESID 92 (T): HA 3.997 3.997 4.724 -0.727 RESID 92 (T): H 8.242 8.242 7.694 0.548 RESID 93 (P): HA 4.536 4.536 4.737 -0.201 RESID 93 (P): C 175.490 175.490 175.777 -0.287 RESID 93 (P): CA 62.030 62.030 61.986 0.044 RESID 93 (P): CB 32.660 32.660 32.654 0.006 RESID 94 (A): N 121.640 121.640 123.669 -2.029 RESID 94 (A): HA 3.806 3.806 4.288 -0.482 RESID 94 (A): C 177.410 177.410 177.131 0.279 RESID 94 (A): CA 54.370 54.370 52.441 1.929 RESID 94 (A): CB 19.000 19.000 19.495 -0.495 RESID 94 (A): H 8.323 8.323 8.263 0.060 RESID 95 (H): N 113.670 113.670 119.344 -5.674 RESID 95 (H): HA 4.699 4.699 4.646 0.053 RESID 95 (H): C 171.290 171.290 173.089 -1.799 RESID 95 (H): CA 54.460 54.460 55.063 -0.603 RESID 95 (H): CB 31.320 31.320 29.640 1.680 RESID 95 (H): H 7.577 7.577 8.117 -0.540 RESID 96 (V): N 117.190 117.190 123.212 -6.022 RESID 96 (V): HA 4.123 4.123 4.653 -0.530 RESID 96 (V): C 176.040 176.040 175.122 0.918 RESID 96 (V): CA 60.450 60.450 59.549 0.901 RESID 96 (V): CB 34.480 34.480 33.641 0.839 RESID 96 (V): H 7.685 7.685 7.852 -0.167 RESID 97 (A): N 131.340 131.340 129.217 2.123 RESID 97 (A): HA 4.276 4.276 4.505 -0.229 RESID 97 (A): C 176.900 176.900 176.072 0.828 RESID 97 (A): CA 52.920 52.920 51.616 1.304 RESID 97 (A): CB 20.820 20.820 20.521 0.299 RESID 97 (A): H 8.716 8.716 7.667 1.049 RESID 98 (N): N 114.170 114.170 117.329 -3.159 RESID 98 (N): HA 4.807 4.807 4.782 0.025 RESID 98 (N): C 174.340 174.340 174.402 -0.062 RESID 98 (N): CA 52.190 52.190 53.348 -1.158 RESID 98 (N): CB 38.980 38.980 39.530 -0.550 RESID 98 (N): H 7.940 7.940 8.644 -0.704 RESID 99 (R): N 116.590 116.590 118.314 -1.724 RESID 99 (R): HA 4.906 4.906 4.573 0.333 RESID 99 (R): C 174.680 174.680 174.140 0.540 RESID 99 (R): CA 53.520 53.520 54.340 -0.820 RESID 99 (R): CB 29.430 29.430 32.431 -3.001 RESID 99 (R): H 7.399 7.399 7.916 -0.517 RESID 100 (V): N 120.070 120.070 122.044 -1.974 RESID 100 (V): HA 4.327 4.327 4.492 -0.165 RESID 100 (V): C 173.720 173.720 175.666 -1.946 RESID 100 (V): CA 61.390 61.390 61.283 0.107 RESID 100 (V): CB 29.110 29.110 33.815 -4.705 RESID 100 (V): H 9.373 9.373 8.543 0.830 RESID 101 (S): N 125.790 125.790 122.985 2.805 RESID 101 (S): HA 2.919 2.919 4.506 -1.587 RESID 101 (S): CA 57.280 57.280 56.863 0.417 RESID 101 (S): H 8.973 8.973 8.444 0.529 RESID 102 (P): C 178.090 178.090 178.832 -0.742 RESID 102 (P): CA 66.350 66.350 66.044 0.306 RESID 102 (P): CB 31.800 31.800 31.520 0.280 RESID 103 (G): N 102.700 102.700 105.529 -2.829 RESID 103 (G): C 177.150 177.150 176.300 0.850 RESID 103 (G): CA 47.060 47.060 46.719 0.341 RESID 103 (G): H 8.323 8.323 8.505 -0.182 RESID 104 (D): N 122.030 122.030 123.187 -1.157 RESID 104 (D): HA 4.561 4.561 4.594 -0.033 RESID 104 (D): C 178.220 178.220 178.591 -0.371 RESID 104 (D): CA 57.240 57.240 57.742 -0.502 RESID 104 (D): CB 40.480 40.480 40.715 -0.235 RESID 104 (D): H 7.441 7.441 8.380 -0.939 RESID 105 (A): N 123.060 123.060 123.429 -0.369 RESID 105 (A): HA 3.822 3.822 4.188 -0.366 RESID 105 (A): C 178.600 178.600 179.837 -1.237 RESID 105 (A): CA 55.960 55.960 55.473 0.487 RESID 105 (A): CB 19.240 19.240 18.416 0.824 RESID 105 (A): H 8.679 8.679 8.494 0.185 RESID 106 (I): N 115.380 115.380 118.214 -2.834 RESID 106 (I): HA 3.677 3.677 3.946 -0.269 RESID 106 (I): C 177.980 177.980 178.512 -0.532 RESID 106 (I): CA 64.510 64.510 65.552 -1.042 RESID 106 (I): CB 36.770 36.770 37.685 -0.915 RESID 106 (I): H 7.525 7.525 8.257 -0.732 RESID 107 (S): N 114.190 114.190 116.034 -1.844 RESID 107 (S): HA 4.211 4.211 4.285 -0.074 RESID 107 (S): C 176.550 176.550 176.888 -0.338 RESID 107 (S): CA 63.310 63.310 61.981 1.329 RESID 107 (S): CB 63.860 63.860 62.854 1.006 RESID 107 (S): H 7.823 7.823 7.988 -0.165 RESID 108 (M): N 121.050 121.050 121.318 -0.268 RESID 108 (M): HA 4.034 4.034 4.396 -0.362 RESID 108 (M): C 174.960 174.960 178.658 -3.698 RESID 108 (M): CA 60.880 60.880 58.269 2.611 RESID 108 (M): H 9.214 9.214 8.795 0.419 RESID 109 (L): N 117.910 117.910 119.493 -1.583 RESID 109 (L): HA 3.839 3.839 4.034 -0.195 RESID 109 (L): C 178.280 178.280 179.287 -1.007 RESID 109 (L): CA 58.950 58.950 58.442 0.508 RESID 109 (L): H 7.973 7.973 8.689 -0.716 RESID 110 (Y): N 115.370 115.370 118.161 -2.791 RESID 110 (Y): HA 4.155 4.155 4.161 -0.006 RESID 110 (Y): C 178.640 178.640 178.397 0.243 RESID 110 (Y): CA 61.950 61.950 62.389 -0.439 RESID 110 (Y): CB 38.900 38.900 38.231 0.669 RESID 110 (Y): H 7.288 7.288 7.978 -0.690 RESID 111 (V): N 120.060 120.060 120.200 -0.140 RESID 111 (V): HA 3.593 3.593 3.693 -0.100 RESID 111 (V): C 178.350 178.350 177.543 0.807 RESID 111 (V): CA 66.520 66.520 66.914 -0.394 RESID 111 (V): CB 32.270 32.270 31.345 0.926 RESID 111 (V): H 8.456 8.456 8.732 -0.276 RESID 112 (L): N 118.770 118.770 120.638 -1.868 RESID 112 (L): HA 4.059 4.059 3.957 0.102 RESID 112 (L): C 178.730 178.730 179.563 -0.833 RESID 112 (L): CA 58.610 58.610 58.031 0.579 RESID 112 (L): CB 40.560 40.560 41.175 -0.614 RESID 112 (L): H 8.758 8.758 8.693 0.065 RESID 113 (S): N 114.190 114.190 115.098 -0.908 RESID 113 (S): HA 4.299 4.299 4.192 0.107 RESID 113 (S): C 176.870 176.870 176.867 0.003 RESID 113 (S): CA 62.330 62.330 61.673 0.657 RESID 113 (S): CB 63.070 63.070 63.073 -0.003 RESID 113 (S): H 7.437 7.437 7.563 -0.126 RESID 114 (I): N 123.670 123.670 121.729 1.941 RESID 114 (I): HA 3.950 3.950 3.807 0.143 RESID 114 (I): C 178.540 178.540 177.714 0.826 RESID 114 (I): CA 64.430 64.430 65.016 -0.586 RESID 114 (I): CB 38.430 38.430 38.093 0.337 RESID 114 (I): H 7.482 7.482 7.868 -0.386 RESID 115 (T): N 119.290 119.290 114.170 5.120 RESID 115 (T): HA 3.925 3.925 4.198 -0.273 RESID 115 (T): C 177.240 177.240 176.652 0.588 RESID 115 (T): CA 67.550 67.550 66.519 1.031 RESID 115 (T): CB 68.280 68.280 68.189 0.091 RESID 115 (T): H 9.013 9.013 8.668 0.345 RESID 116 (H): N 119.810 119.810 121.904 -2.094 RESID 116 (H): HA 3.936 3.936 4.608 -0.672 RESID 116 (H): C 178.130 178.130 177.508 0.622 RESID 116 (H): CA 62.540 62.540 58.754 3.786 RESID 116 (H): CB 31.640 31.640 30.321 1.319 RESID 116 (H): H 8.942 8.942 8.537 0.405 RESID 117 (R): N 121.200 121.200 121.067 0.133 RESID 117 (R): HA 4.114 4.114 4.221 -0.107 RESID 117 (R): C 179.800 179.800 178.565 1.235 RESID 117 (R): CA 60.230 60.230 59.746 0.484 RESID 117 (R): CB 30.610 30.610 30.358 0.252 RESID 117 (R): H 7.455 7.455 8.217 -0.762 RESID 118 (E): N 119.840 119.840 120.690 -0.850 RESID 118 (E): HA 4.472 4.472 4.413 0.059 RESID 118 (E): C 180.390 180.390 179.281 1.109 RESID 118 (E): CA 59.340 59.340 59.403 -0.063 RESID 118 (E): CB 31.400 31.400 28.846 2.554 RESID 118 (E): H 8.416 8.416 8.431 -0.015 RESID 119 (L): N 119.370 119.370 120.306 -0.936 RESID 119 (L): HA 4.123 4.123 4.126 -0.003 RESID 119 (L): C 178.920 178.920 179.324 -0.404 RESID 119 (L): CA 57.450 57.450 58.023 -0.573 RESID 119 (L): CB 42.380 42.380 41.696 0.684 RESID 119 (L): H 9.099 9.099 8.423 0.676 RESID 120 (S): N 117.210 117.210 114.882 2.328 RESID 120 (S): HA 3.967 3.967 4.200 -0.233 RESID 120 (S): C 176.280 176.280 177.123 -0.843 RESID 120 (S): CA 63.140 63.140 61.964 1.176 RESID 120 (S): CB 62.600 62.600 62.852 -0.252 RESID 120 (S): H 8.267 8.267 8.587 -0.320 RESID 121 (S): N 118.370 118.370 118.845 -0.475 RESID 121 (S): HA 4.296 4.296 4.257 0.039 RESID 121 (S): C 177.070 177.070 176.311 0.759 RESID 121 (S): CA 61.990 61.990 61.066 0.924 RESID 121 (S): CB 62.990 62.990 63.119 -0.129 RESID 121 (S): H 7.787 7.787 8.330 -0.543 RESID 122 (L): N 123.680 123.680 122.721 0.959 RESID 122 (L): HA 3.182 3.182 3.041 0.141 RESID 122 (L): C 176.810 176.810 178.059 -1.249 RESID 122 (L): CA 57.710 57.710 57.759 -0.049 RESID 122 (L): H 7.920 7.920 8.553 -0.633 RESID 123 (K): N 119.980 119.980 117.628 2.352 RESID 123 (K): HA 3.602 3.602 3.813 -0.211 RESID 123 (K): C 178.330 178.330 178.988 -0.658 RESID 123 (K): CA 60.490 60.490 59.143 1.347 RESID 123 (K): CB 32.270 32.270 31.568 0.702 RESID 123 (K): H 8.237 8.237 8.276 -0.039 RESID 124 (N): N 116.180 116.180 117.672 -1.492 RESID 124 (N): HA 4.335 4.335 4.391 -0.056 RESID 124 (N): C 177.770 177.770 177.220 0.550 RESID 124 (N): CA 56.260 56.260 56.026 0.234 RESID 124 (N): CB 38.270 38.270 38.705 -0.435 RESID 124 (N): H 7.324 7.324 8.034 -0.710 RESID 125 (K): N 122.150 122.150 119.595 2.555 RESID 125 (K): HA 3.350 3.350 3.637 -0.287 RESID 125 (K): C 177.200 177.200 178.065 -0.865 RESID 125 (K): CA 56.940 56.940 58.415 -1.475 RESID 125 (K): CB 29.510 29.510 31.760 -2.250 RESID 125 (K): H 7.732 7.732 7.792 -0.060 RESID 126 (I): N 118.400 118.400 120.873 -2.473 RESID 126 (I): HA 3.566 3.566 3.443 0.123 RESID 126 (I): C 177.540 177.540 177.162 0.378 RESID 126 (I): CA 66.310 66.310 65.470 0.840 RESID 126 (I): CB 37.800 37.800 37.579 0.221 RESID 126 (I): H 8.116 8.116 8.324 -0.208 RESID 127 (D): N 117.970 117.970 118.891 -0.921 RESID 127 (D): HA 4.296 4.296 4.178 0.118 RESID 127 (D): C 178.620 178.620 178.462 0.158 RESID 127 (D): CA 58.100 58.100 57.655 0.445 RESID 127 (D): CB 40.640 40.640 40.709 -0.069 RESID 127 (D): H 7.191 7.191 7.667 -0.476 RESID 128 (E): N 119.560 119.560 119.754 -0.194 RESID 128 (E): HA 3.935 3.935 4.017 -0.082 RESID 128 (E): C 180.480 180.480 178.792 1.688 RESID 128 (E): CA 59.640 59.640 59.041 0.599 RESID 128 (E): CB 29.740 29.740 29.783 -0.043 RESID 128 (E): H 7.245 7.245 7.218 0.027 RESID 129 (W): N 123.190 123.190 117.401 5.789 RESID 129 (W): HA 4.580 4.580 4.573 0.007 RESID 129 (W): C 179.350 179.350 177.975 1.375 RESID 129 (W): CA 58.610 58.610 56.464 2.146 RESID 129 (W): CB 29.980 29.980 28.884 1.096 RESID 129 (W): H 8.934 8.934 7.442 1.492 RESID 130 (K): N 118.150 118.150 120.195 -2.045 RESID 130 (K): HA 4.080 4.080 4.219 -0.139 RESID 130 (K): C 177.430 177.430 177.244 0.186 RESID 130 (K): CA 59.080 59.080 58.116 0.964 RESID 130 (K): CB 33.380 33.380 32.549 0.831 RESID 130 (K): H 8.694 8.694 8.289 0.405 RESID 131 (K): N 116.980 116.980 117.886 -0.906 RESID 131 (K): HA 4.200 4.200 4.247 -0.047 RESID 131 (K): C 177.070 177.070 176.740 0.330 RESID 131 (K): CA 57.370 57.370 56.668 0.702 RESID 131 (K): CB 33.300 33.300 32.925 0.376 RESID 131 (K): H 7.432 7.432 7.328 0.104 RESID 132 (V): N 120.920 120.920 120.897 0.023 RESID 132 (V): HA 3.828 3.828 3.964 -0.136 RESID 132 (V): C 176.230 176.230 175.431 0.799 RESID 132 (V): CA 64.850 64.850 63.096 1.754 RESID 132 (V): CB 31.480 31.480 32.593 -1.113 RESID 132 (V): H 7.242 7.242 7.375 -0.133 RESID 133 (K): N 128.310 128.310 126.707 1.603 RESID 133 (K): HA 4.469 4.469 4.552 -0.083 RESID 133 (K): C 175.720 175.720 175.612 0.108 RESID 133 (K): CA 55.360 55.360 54.284 1.076 RESID 133 (K): CB 34.720 34.720 33.735 0.985 RESID 133 (K): H 8.297 8.297 8.265 0.032 RESID 134 (A): N 123.150 123.150 123.167 -0.017 RESID 134 (A): HA 4.317 4.317 4.391 -0.074 RESID 134 (A): C 178.010 178.010 177.077 0.933 RESID 134 (A): CA 52.450 52.450 52.783 -0.333 RESID 134 (A): CB 19.480 19.480 18.186 1.294 RESID 134 (A): H 8.215 8.215 8.338 -0.123 RESID 135 (S): N 114.370 114.370 120.091 -5.721 RESID 135 (S): HA 4.698 4.698 4.645 0.053 RESID 135 (S): C 175.360 175.360 175.589 -0.229 RESID 135 (S): CA 57.670 57.670 57.159 0.511 RESID 135 (S): CB 65.200 65.200 65.195 0.005 RESID 135 (S): H 8.192 8.192 8.412 -0.220 RESID 136 (E): N 122.860 122.860 123.878 -1.018 RESID 136 (E): C 176.560 176.560 176.198 0.362 RESID 136 (E): CA 58.390 58.390 58.769 -0.379 RESID 136 (E): CB 29.580 29.580 29.370 0.210 RESID 136 (E): H 8.856 8.856 8.967 -0.111 RESID 137 (D): N 118.310 118.310 117.991 0.319 RESID 137 (D): HA 4.525 4.525 4.563 -0.038 RESID 137 (D): C 176.900 176.900 177.084 -0.184 RESID 137 (D): CA 54.290 54.290 54.469 -0.179 RESID 137 (D): CB 40.480 40.480 40.680 -0.200 RESID 137 (D): H 8.138 8.138 7.955 0.183 RESID 138 (G): N 108.170 108.170 108.717 -0.547 RESID 138 (G): C 174.940 174.940 174.037 0.903 RESID 138 (G): CA 45.560 45.560 44.961 0.599 RESID 138 (G): H 8.027 8.027 8.098 -0.071 RESID 139 (T): N 117.720 117.720 117.908 -0.188 RESID 139 (T): HA 4.135 4.135 4.470 -0.335 RESID 139 (T): C 174.380 174.380 174.424 -0.044 RESID 139 (T): CA 64.600 64.600 63.081 1.520 RESID 139 (T): CB 69.550 69.550 69.936 -0.386 RESID 139 (T): H 8.009 8.009 7.360 0.649 RESID 140 (K): N 125.620 125.620 125.921 -0.301 RESID 140 (K): HA 4.642 4.642 4.473 0.169 RESID 140 (K): C 177.190 177.190 176.134 1.056 RESID 140 (K): CA 55.230 55.230 54.733 0.496 RESID 140 (K): CB 35.030 35.030 33.133 1.897 RESID 140 (K): H 8.477 8.477 8.583 -0.106 RESID 141 (V): N 116.850 116.850 116.817 0.033 RESID 141 (V): HA 3.924 3.924 3.998 -0.074 RESID 141 (V): C 175.620 175.620 175.528 0.092 RESID 141 (V): CA 62.590 62.590 62.928 -0.338 RESID 141 (V): H 7.985 7.985 8.220 -0.235 RESID 142 (I): N 123.310 123.310 126.212 -2.902 RESID 142 (I): HA 3.865 3.865 4.064 -0.199 RESID 142 (I): C 175.660 175.660 175.679 -0.019 RESID 142 (I): CA 62.330 62.330 60.575 1.755 RESID 142 (I): H 8.395 8.395 8.714 -0.319 RESID 143 (Q): N 126.470 126.470 126.216 0.254 RESID 143 (Q): HA 4.395 4.395 4.342 0.053 RESID 143 (Q): C 176.640 176.640 174.737 1.903 RESID 143 (Q): CA 57.280 57.280 56.951 0.329 RESID 143 (Q): CB 31.010 31.010 30.702 0.308 RESID 143 (Q): H 9.309 9.309 8.176 1.133 RESID 144 (N): N 112.670 112.670 114.485 -1.815 RESID 144 (N): HA 4.832 4.832 5.041 -0.209 RESID 144 (N): C 174.980 174.980 175.206 -0.226 RESID 144 (N): CA 52.450 52.450 51.885 0.565 RESID 144 (N): CB 40.720 40.720 41.107 -0.387 RESID 144 (N): H 7.606 7.606 7.614 -0.008 RESID 145 (I): N 109.260 109.260 117.933 -8.673 RESID 145 (I): HA 3.993 3.993 4.015 -0.022 RESID 145 (I): C 175.850 175.850 175.967 -0.117 RESID 145 (I): CA 64.080 64.080 61.654 2.426 RESID 145 (I): CB 35.110 35.110 38.360 -3.250 RESID 145 (I): H 7.717 7.717 8.668 -0.951 RESID 146 (K): N 118.050 118.050 120.247 -2.197 RESID 146 (K): HA 3.994 3.994 4.551 -0.557 RESID 146 (K): C 176.360 176.360 175.440 0.920 RESID 146 (K): CA 57.150 57.150 54.588 2.562 RESID 146 (K): CB 31.010 31.010 31.407 -0.397 RESID 146 (K): H 8.012 8.012 7.812 0.200 RESID 147 (D): N 122.790 122.790 120.824 1.966 RESID 147 (D): HA 4.306 4.306 4.634 -0.328 RESID 147 (D): C 176.450 176.450 176.788 -0.338 RESID 147 (D): CA 55.230 55.230 53.955 1.275 RESID 147 (D): CB 44.120 44.120 43.694 0.426 RESID 147 (D): H 7.182 7.182 7.614 -0.432 RESID 148 (D): N 128.410 128.410 123.524 4.886 RESID 148 (D): HA 4.451 4.451 4.260 0.191 RESID 148 (D): C 177.980 177.980 178.250 -0.270 RESID 148 (D): CA 57.750 57.750 58.386 -0.636 RESID 148 (D): CB 41.120 41.120 40.882 0.238 RESID 148 (D): H 8.927 8.927 8.787 0.140 RESID 149 (R): N 117.420 117.420 117.523 -0.103 RESID 149 (R): HA 4.162 4.162 4.028 0.134 RESID 149 (R): C 177.710 177.710 178.045 -0.335 RESID 149 (R): CA 58.690 58.690 59.061 -0.371 RESID 149 (R): H 9.733 9.733 8.883 0.850 RESID 150 (T): N 107.520 107.520 112.615 -5.095 RESID 150 (T): HA 4.094 4.094 3.788 0.306 RESID 150 (T): C 177.170 177.170 176.859 0.311 RESID 150 (T): CA 62.160 62.160 65.447 -3.287 RESID 150 (T): CB 69.940 69.940 68.512 1.428 RESID 150 (T): H 7.688 7.688 7.142 0.546 RESID 151 (N): N 121.660 121.660 120.846 0.814 RESID 151 (N): HA 4.522 4.522 4.652 -0.130 RESID 151 (N): C 177.520 177.520 177.894 -0.374 RESID 151 (N): CA 57.620 57.620 56.398 1.222 RESID 151 (N): CB 38.350 38.350 37.790 0.560 RESID 151 (N): H 8.717 8.717 8.809 -0.092 RESID 152 (T): N 112.410 112.410 117.519 -5.109 RESID 152 (T): HA 3.988 3.988 4.132 -0.144 RESID 152 (T): C 177.340 177.340 176.100 1.240 RESID 152 (T): CA 65.410 65.410 67.200 -1.790 RESID 152 (T): CB 68.280 68.280 68.721 -0.441 RESID 152 (T): H 7.823 7.823 8.126 -0.303 RESID 153 (W): N 124.340 124.340 123.974 0.366 RESID 153 (W): HA 4.267 4.267 4.434 -0.167 RESID 153 (W): CA 63.010 63.010 61.390 1.620 RESID 153 (W): H 8.072 8.072 7.778 0.294 RESID 154 (F): N 118.820 118.820 118.482 0.338 RESID 154 (F): HA 4.238 4.238 3.944 0.294 RESID 154 (F): C 178.960 178.960 178.194 0.766 RESID 154 (F): CA 64.680 64.680 62.725 1.955 RESID 154 (F): H 7.802 7.802 8.996 -1.194 RESID 155 (V): N 124.010 124.010 118.523 5.487 RESID 155 (V): HA 4.605 4.605 4.110 0.495 RESID 155 (V): C 180.440 180.440 177.582 2.858 RESID 155 (V): CA 66.270 66.270 65.700 0.570 RESID 155 (V): H 8.699 8.699 8.492 0.207 RESID 156 (A): N 121.800 121.800 122.006 -0.206 RESID 156 (A): HA 4.156 4.156 4.075 0.081 RESID 156 (A): C 178.070 178.070 179.012 -0.942 RESID 156 (A): CA 54.200 54.200 54.679 -0.479 RESID 156 (A): CB 18.210 18.210 18.443 -0.233 RESID 156 (A): H 7.984 7.984 7.381 0.603 RESID 157 (H): N 113.440 113.440 113.968 -0.528 RESID 157 (H): HA 4.685 4.685 4.280 0.405 RESID 157 (H): C 173.010 173.010 175.678 -2.668 RESID 157 (H): CA 56.900 56.900 56.612 0.288 RESID 157 (H): CB 28.210 28.210 30.247 -2.037 RESID 157 (H): H 7.391 7.391 7.904 -0.513 RESID 158 (G): N 104.180 104.180 105.820 -1.640 RESID 158 (G): C 174.420 174.420 174.383 0.037 RESID 158 (G): CA 46.030 46.030 44.909 1.121 RESID 158 (G): H 7.648 7.648 7.578 0.070 RESID 159 (F): N 118.540 118.540 123.143 -4.603 RESID 159 (F): HA 4.599 4.599 4.461 0.138 RESID 159 (F): C 175.080 175.080 175.747 -0.667 RESID 159 (F): CA 57.750 57.750 57.901 -0.151 RESID 159 (F): CB 40.400 40.400 38.308 2.092 RESID 159 (F): H 8.313 8.313 8.434 -0.121 RESID 160 (K): N 120.730 120.730 125.624 -4.894 RESID 160 (K): HA 4.686 4.686 4.301 0.385 RESID 160 (K): C 178.230 178.230 177.771 0.459 RESID 160 (K): CA 55.060 55.060 56.278 -1.218 RESID 160 (K): CB 33.530 33.530 33.141 0.389 RESID 160 (K): H 9.017 9.017 8.291 0.726 RESID 161 (V): N 124.990 124.990 121.010 3.980 RESID 161 (V): HA 3.468 3.468 3.764 -0.296 RESID 161 (V): C 178.090 178.090 176.130 1.960 RESID 161 (V): CA 67.460 67.460 64.956 2.504 RESID 161 (V): CB 31.320 31.320 31.698 -0.378 RESID 161 (V): H 8.701 8.701 8.519 0.182 RESID 162 (A): N 118.140 118.140 118.322 -0.182 RESID 162 (A): HA 4.194 4.194 4.275 -0.081 RESID 162 (A): C 178.640 178.640 178.294 0.346 RESID 162 (A): CA 54.250 54.250 53.252 0.998 RESID 162 (A): CB 19.160 19.160 18.457 0.703 RESID 162 (A): H 8.482 8.482 7.910 0.572 RESID 163 (E): N 115.120 115.120 117.616 -2.496 RESID 163 (E): HA 4.454 4.454 4.413 0.041 RESID 163 (E): C 176.110 176.110 176.843 -0.733 RESID 163 (E): CA 55.570 55.570 57.622 -2.052 RESID 163 (E): CB 30.690 30.690 30.950 -0.259 RESID 163 (E): H 7.622 7.622 7.957 -0.335 RESID 164 (L): N 121.040 121.040 116.321 4.719 RESID 164 (L): HA 5.020 5.020 4.815 0.205 RESID 164 (L): C 177.940 177.940 175.651 2.289 RESID 164 (L): CA 54.160 54.160 53.708 0.452 RESID 164 (L): CB 42.850 42.850 42.932 -0.082 RESID 164 (L): H 7.340 7.340 7.252 0.088 RESID 165 (N): N 120.320 120.320 117.935 2.385 RESID 165 (N): HA 4.587 4.587 4.823 -0.236 RESID 165 (N): C 176.750 176.750 174.550 2.200 RESID 165 (N): CA 52.190 52.190 51.376 0.814 RESID 165 (N): CB 39.690 39.690 41.050 -1.359 RESID 165 (N): H 8.419 8.419 8.381 0.038 RESID 166 (D): N 120.010 120.010 120.217 -0.207 RESID 166 (D): HA 4.435 4.435 4.573 -0.138 RESID 166 (D): C 175.620 175.620 175.499 0.121 RESID 166 (D): CA 53.350 53.350 54.560 -1.210 RESID 166 (D): CB 38.900 38.900 40.354 -1.454 RESID 166 (D): H 8.299 8.299 8.504 -0.205 RESID 167 (V): N 121.580 121.580 125.539 -3.959 RESID 167 (V): HA 4.220 4.220 4.352 -0.132 RESID 167 (V): C 175.530 175.530 175.736 -0.206 RESID 167 (V): CA 61.520 61.520 60.453 1.067 RESID 167 (V): CB 33.930 33.930 35.333 -1.403 RESID 167 (V): H 7.361 7.361 7.641 -0.280 RESID 168 (T): N 116.400 116.400 114.643 1.757 RESID 168 (T): HA 4.816 4.816 4.545 0.271 RESID 168 (T): C 175.570 175.570 175.380 0.190 RESID 168 (T): CA 61.430 61.430 61.135 0.295 RESID 168 (T): CB 70.970 70.970 69.823 1.147 RESID 168 (T): H 8.142 8.142 8.158 -0.016 RESID 169 (L): N 118.800 118.800 124.797 -5.997 RESID 169 (L): HA 3.944 3.944 4.181 -0.237 RESID 169 (L): C 179.070 179.070 177.732 1.338 RESID 169 (L): CA 58.440 58.440 57.433 1.007 RESID 169 (L): CB 41.120 41.120 42.223 -1.103 RESID 169 (L): H 8.237 8.237 9.086 -0.849 RESID 170 (E): N 116.560 116.560 119.105 -2.545 RESID 170 (E): HA 4.010 4.010 3.992 0.018 RESID 170 (E): C 178.900 178.900 178.179 0.721 RESID 170 (E): CA 59.810 59.810 59.857 -0.047 RESID 170 (E): CB 29.510 29.510 29.375 0.136 RESID 170 (E): H 8.474 8.474 8.223 0.251 RESID 171 (K): N 120.690 120.690 120.542 0.148 RESID 171 (K): HA 4.136 4.136 4.072 0.064 RESID 171 (K): C 178.920 178.920 178.817 0.103 RESID 171 (K): CA 59.080 59.080 59.186 -0.106 RESID 171 (K): H 7.684 7.684 7.489 0.195 RESID 172 (L): N 118.480 118.480 120.382 -1.902 RESID 172 (L): HA 3.951 3.951 3.961 -0.010 RESID 172 (L): C 177.940 177.940 178.266 -0.326 RESID 172 (L): CA 58.520 58.520 58.093 0.427 RESID 172 (L): CB 41.830 41.830 41.694 0.136 RESID 172 (L): H 8.138 8.138 8.156 -0.018 RESID 173 (A): N 118.900 118.900 119.451 -0.551 RESID 173 (A): HA 3.817 3.817 3.964 -0.147 RESID 173 (A): C 180.050 180.050 179.854 0.196 RESID 173 (A): CA 55.870 55.870 55.175 0.695 RESID 173 (A): CB 18.610 18.610 18.271 0.339 RESID 173 (A): H 8.739 8.739 8.330 0.409 RESID 174 (T): N 113.320 113.320 116.914 -3.594 RESID 174 (T): HA 3.968 3.968 4.496 -0.528 RESID 174 (T): C 176.300 176.300 176.521 -0.221 RESID 174 (T): CA 67.080 67.080 66.012 1.068 RESID 174 (T): CB 69.390 69.390 68.852 0.538 RESID 174 (T): H 7.603 7.603 7.699 -0.096 RESID 175 (V): N 119.380 119.380 122.641 -3.261 RESID 175 (V): HA 3.965 3.965 3.860 0.105 RESID 175 (V): C 177.960 177.960 177.439 0.521 RESID 175 (V): CA 66.010 66.010 65.102 0.908 RESID 175 (V): CB 31.560 31.560 31.310 0.250 RESID 175 (V): H 7.558 7.558 8.078 -0.520 RESID 176 (V): N 119.720 119.720 120.261 -0.541 RESID 176 (V): HA 3.529 3.529 3.573 -0.044 RESID 176 (V): C 178.030 178.030 177.483 0.547 RESID 176 (V): CA 67.980 67.980 67.478 0.502 RESID 176 (V): CB 31.010 31.010 31.375 -0.364 RESID 176 (V): H 8.583 8.583 8.641 -0.058 RESID 177 (N): N 117.380 117.380 117.981 -0.601 RESID 177 (N): HA 4.364 4.364 4.390 -0.026 RESID 177 (N): C 178.070 178.070 177.258 0.812 RESID 177 (N): CA 57.030 57.030 56.727 0.303 RESID 177 (N): CB 38.820 38.820 38.212 0.607 RESID 177 (N): H 8.386 8.386 8.299 0.087 RESID 178 (E): N 118.920 118.920 119.961 -1.041 RESID 178 (E): HA 3.962 3.962 4.109 -0.147 RESID 178 (E): C 177.660 177.660 177.871 -0.211 RESID 178 (E): CA 59.340 59.340 58.462 0.878 RESID 178 (E): CB 29.660 29.660 29.481 0.179 RESID 178 (E): H 7.940 7.940 7.645 0.295 RESID 179 (L): N 118.680 118.680 119.673 -0.993 RESID 179 (L): HA 4.425 4.425 4.215 0.210 RESID 179 (L): C 178.540 178.540 178.896 -0.356 RESID 179 (L): CA 58.390 58.390 57.331 1.059 RESID 179 (L): CB 43.170 43.170 42.232 0.938 RESID 179 (L): H 7.505 7.505 7.610 -0.105 RESID 180 (V): N 114.380 114.380 113.698 0.682 RESID 180 (V): HA 3.788 3.788 3.656 0.132 RESID 180 (V): C 176.770 176.770 176.646 0.124 RESID 180 (V): CA 66.350 66.350 64.669 1.681 RESID 180 (V): CB 31.950 31.950 31.283 0.667 RESID 180 (V): H 8.500 8.500 8.056 0.444 RESID 181 (S): N 111.600 111.600 112.967 -1.367 RESID 181 (S): HA 4.649 4.649 4.608 0.041 RESID 181 (S): C 172.870 172.870 173.719 -0.849 RESID 181 (S): CA 57.410 57.410 57.759 -0.349 RESID 181 (S): CB 63.940 63.940 63.267 0.673 RESID 181 (S): H 7.719 7.719 7.400 0.319 RESID 182 (H): N 124.590 124.590 119.723 4.867 RESID 182 (H): HA 4.144 4.144 4.696 -0.552 RESID 182 (H): C 177.890 177.890 176.099 1.791 RESID 182 (H): CA 59.040 59.040 54.706 4.334 RESID 182 (H): CB 31.950 31.950 30.707 1.242 RESID 182 (H): H 7.181 7.181 7.352 -0.171 RESID 183 (K): N 127.600 127.600 122.424 5.176 RESID 183 (K): HA 4.001 4.001 3.965 0.036 RESID 183 (K): C 179.450 179.450 178.381 1.069 RESID 183 (K): CA 60.230 60.230 60.382 -0.152 RESID 183 (K): CB 32.190 32.190 32.255 -0.065 RESID 183 (K): H 8.602 8.602 8.839 -0.237 RESID 184 (D): N 123.690 123.690 118.993 4.697 RESID 184 (D): HA 4.868 4.868 4.622 0.246 RESID 184 (D): C 178.600 178.600 177.945 0.655 RESID 184 (D): CA 58.570 58.570 56.844 1.726 RESID 184 (D): CB 41.510 41.510 41.150 0.360 RESID 184 (D): H 10.904 10.904 8.197 2.707 RESID 185 (M): N 122.140 122.140 119.904 2.236 RESID 185 (M): HA 4.139 4.139 4.148 -0.009 RESID 185 (M): C 177.810 177.810 177.930 -0.120 RESID 185 (M): CA 58.480 58.480 57.402 1.078 RESID 185 (M): CB 34.480 34.480 31.840 2.640 RESID 185 (M): H 7.424 7.424 7.207 0.217 RESID 186 (I): N 119.110 119.110 119.764 -0.654 RESID 186 (I): HA 3.628 3.628 3.611 0.017 RESID 186 (I): C 178.010 178.010 178.056 -0.046 RESID 186 (I): CA 64.850 64.850 65.630 -0.780 RESID 186 (I): H 8.262 8.262 8.336 -0.074 RESID 187 (Y): N 119.020 119.020 120.248 -1.228 RESID 187 (Y): HA 4.115 4.115 4.172 -0.057 RESID 187 (Y): C 178.810 178.810 177.316 1.494 RESID 187 (Y): CA 62.240 62.240 61.924 0.316 RESID 187 (Y): CB 45.770 45.770 38.863 6.907 RESID 187 (Y): H 7.768 7.768 7.436 0.332 RESID 188 (I): N 118.750 118.750 119.912 -1.162 RESID 188 (I): HA 3.418 3.418 3.590 -0.172 RESID 188 (I): C 176.920 176.920 177.960 -1.040 RESID 188 (I): CA 65.710 65.710 63.859 1.851 RESID 188 (I): CB 37.800 37.800 36.446 1.354 RESID 188 (I): H 8.217 8.217 8.601 -0.384 RESID 189 (N): N 118.890 118.890 119.461 -0.571 RESID 189 (N): HA 4.306 4.306 4.301 0.005 RESID 189 (N): C 178.600 178.600 176.887 1.713 RESID 189 (N): CA 56.900 56.900 57.232 -0.332 RESID 189 (N): CB 38.190 38.190 38.544 -0.354 RESID 189 (N): H 8.401 8.401 8.688 -0.287 RESID 190 (D): N 119.770 119.770 120.265 -0.495 RESID 190 (D): HA 4.326 4.326 4.294 0.032 RESID 190 (D): C 178.450 178.450 177.889 0.561 RESID 190 (D): CA 57.670 57.670 57.020 0.650 RESID 190 (D): CB 41.120 41.120 40.684 0.436 RESID 190 (D): H 8.351 8.351 7.760 0.591 RESID 191 (A): N 121.840 121.840 122.398 -0.558 RESID 191 (A): HA 3.943 3.943 3.736 0.207 RESID 191 (A): C 180.120 180.120 179.370 0.750 RESID 191 (A): CA 54.800 54.800 54.983 -0.182 RESID 191 (A): CB 18.530 18.530 18.383 0.147 RESID 191 (A): H 7.883 7.883 7.924 -0.041 RESID 192 (M): N 115.660 115.660 117.914 -2.254 RESID 192 (M): HA 4.329 4.329 3.922 0.407 RESID 192 (M): C 178.330 178.330 178.324 0.006 RESID 192 (M): CA 56.470 56.470 58.045 -1.575 RESID 192 (M): H 8.235 8.235 8.412 -0.177 RESID 193 (K): N 120.910 120.910 118.908 2.002 RESID 193 (K): HA 4.034 4.034 3.795 0.239 RESID 193 (K): C 178.200 178.200 179.098 -0.898 RESID 193 (K): CA 59.850 59.850 59.788 0.062 RESID 193 (K): CB 32.590 32.590 31.911 0.679 RESID 193 (K): H 7.642 7.642 8.195 -0.553 RESID 194 (Q): N 116.010 116.010 119.236 -3.226 RESID 194 (Q): HA 4.190 4.190 3.990 0.200 RESID 194 (Q): C 177.150 177.150 177.919 -0.769 RESID 194 (Q): CA 58.010 58.010 58.182 -0.172 RESID 194 (Q): CB 29.190 29.190 28.132 1.058 RESID 194 (Q): H 7.899 7.899 8.009 -0.110 RESID 195 (N): N 117.220 117.220 118.359 -1.139 RESID 195 (N): HA 4.696 4.696 3.898 0.798 RESID 195 (N): C 175.920 175.920 177.150 -1.230 RESID 195 (N): CA 54.970 54.970 56.048 -1.078 RESID 195 (N): H 7.806 7.806 8.111 -0.305 RESID 196 (V): N 119.950 119.950 116.392 3.558 RESID 196 (V): HA 3.704 3.704 3.386 0.318 RESID 196 (V): CA 65.030 65.030 65.850 -0.820 RESID 196 (V): H 7.987 7.987 8.184 -0.197 RESID 197 (D): N 121.220 121.220 120.743 0.477 RESID 197 (D): HA 4.487 4.487 4.352 0.135 RESID 197 (D): C 177.240 177.240 178.012 -0.772 RESID 197 (D): CA 56.210 56.210 58.013 -1.803 RESID 197 (D): CB 40.800 40.800 40.938 -0.138 RESID 197 (D): H 8.306 8.306 7.778 0.528 RESID 198 (K): N 118.860 118.860 121.450 -2.590 RESID 198 (K): HA 4.228 4.228 4.117 0.111 RESID 198 (K): C 177.300 177.300 179.066 -1.766 RESID 198 (K): CA 57.540 57.540 59.102 -1.562 RESID 198 (K): CB 33.060 33.060 31.919 1.141 RESID 198 (K): H 7.739 7.739 8.162 -0.423 RESID 199 (W): N 120.960 120.960 118.413 2.547 RESID 199 (W): HA 4.823 4.823 4.762 0.061 RESID 199 (W): C 177.450 177.450 179.187 -1.737 RESID 199 (W): CA 57.800 57.800 58.664 -0.864 RESID 199 (W): CB 30.060 30.060 28.668 1.392 RESID 199 (W): H 7.947 7.947 8.496 -0.549 RESID 200 (T): N 113.940 113.940 117.988 -4.048 RESID 200 (T): HA 4.449 4.449 4.101 0.348 RESID 200 (T): C 175.700 175.700 176.283 -0.583 RESID 200 (T): CA 62.930 62.930 67.873 -4.943 RESID 200 (T): CB 70.730 70.730 68.570 2.160 RESID 200 (T): H 8.231 8.231 8.619 -0.388 RESID 201 (K): N 123.250 123.250 122.474 0.776 RESID 201 (K): HA 3.885 3.885 3.950 -0.065 RESID 201 (K): C 178.170 178.170 178.233 -0.063 RESID 201 (K): CA 59.040 59.040 59.999 -0.959 RESID 201 (K): CB 32.980 32.980 32.397 0.583 RESID 201 (K): H 8.309 8.309 8.223 0.086 RESID 202 (E): N 119.370 119.370 119.533 -0.163 RESID 202 (E): HA 4.078 4.078 4.056 0.022 RESID 202 (E): C 178.770 178.770 178.852 -0.082 RESID 202 (E): CA 59.290 59.290 59.791 -0.501 RESID 202 (E): CB 29.660 29.660 29.663 -0.003 RESID 202 (E): H 8.503 8.503 8.258 0.245 RESID 203 (E): N 121.080 121.080 119.555 1.525 RESID 203 (E): HA 4.075 4.075 4.024 0.051 RESID 203 (E): C 178.320 178.320 179.317 -0.997 RESID 203 (E): CA 59.080 59.080 59.390 -0.310 RESID 203 (E): CB 30.060 30.060 29.561 0.499 RESID 203 (E): H 8.108 8.108 8.587 -0.479 RESID 204 (S): N 115.190 115.190 115.760 -0.570 RESID 204 (S): HA 4.060 4.060 4.156 -0.096 RESID 204 (S): C 176.710 176.710 176.563 0.147 RESID 204 (S): CA 61.730 61.730 62.280 -0.550 RESID 204 (S): CB 64.490 64.490 62.752 1.738 RESID 204 (S): H 8.190 8.190 8.438 -0.248 RESID 205 (E): N 122.020 122.020 121.086 0.934 RESID 205 (E): HA 4.070 4.070 4.105 -0.035 RESID 205 (E): C 178.430 178.430 178.767 -0.337 RESID 205 (E): CA 58.570 58.570 58.884 -0.314 RESID 205 (E): CB 29.660 29.660 29.220 0.440 RESID 205 (E): H 8.032 8.032 8.264 -0.232 RESID 206 (R): N 120.800 120.800 121.269 -0.469 RESID 206 (R): HA 4.032 4.032 4.094 -0.062 RESID 206 (R): C 178.490 178.490 178.548 -0.058 RESID 206 (R): CA 59.160 59.160 59.323 -0.163 RESID 206 (R): CB 30.690 30.690 30.296 0.394 RESID 206 (R): H 7.862 7.862 8.313 -0.451 RESID 207 (L): N 119.620 119.620 119.826 -0.206 RESID 207 (L): HA 4.039 4.039 4.202 -0.163 RESID 207 (L): C 179.010 179.010 177.958 1.052 RESID 207 (L): CA 57.500 57.500 57.535 -0.035 RESID 207 (L): CB 41.910 41.910 41.862 0.048 RESID 207 (L): H 8.038 8.038 8.334 -0.296 RESID 208 (A): N 122.280 122.280 122.224 0.056 RESID 208 (A): HA 4.027 4.027 3.967 0.060 RESID 208 (A): C 179.450 179.450 179.518 -0.068 RESID 208 (A): CA 54.800 54.800 55.196 -0.396 RESID 208 (A): CB 18.690 18.690 18.195 0.495 RESID 208 (A): H 7.922 7.922 8.210 -0.288 RESID 209 (M): N 117.230 117.230 118.796 -1.566 RESID 209 (M): HA 4.240 4.240 4.077 0.163 RESID 209 (M): C 178.130 178.130 178.325 -0.195 RESID 209 (M): CA 57.750 57.750 58.879 -1.129 RESID 209 (M): CB 32.590 32.590 32.740 -0.150 RESID 209 (M): H 7.856 7.856 8.293 -0.437 RESID 210 (M): N 118.960 118.960 119.017 -0.057 RESID 210 (M): HA 4.193 4.193 4.079 0.114 RESID 210 (M): C 177.680 177.680 177.861 -0.181 RESID 210 (M): CA 57.580 57.580 58.914 -1.334 RESID 210 (M): CB 32.820 32.820 32.683 0.137 RESID 210 (M): H 7.921 7.921 8.141 -0.220 RESID 211 (A): N 122.780 122.780 121.440 1.340 RESID 211 (A): HA 4.197 4.197 4.143 0.054 RESID 211 (A): C 178.820 178.820 180.099 -1.279 RESID 211 (A): CA 53.860 53.860 54.701 -0.841 RESID 211 (A): CB 19.080 19.080 18.255 0.825 RESID 211 (A): H 7.941 7.941 8.238 -0.297 RESID 212 (E): N 118.610 118.610 119.174 -0.564 RESID 212 (E): HA 4.150 4.150 4.080 0.070 RESID 212 (E): C 177.620 177.620 178.099 -0.479 RESID 212 (E): CA 57.970 57.970 58.554 -0.584 RESID 212 (E): CB 29.980 29.980 29.693 0.287 RESID 212 (E): H 8.036 8.036 8.316 -0.280 RESID 213 (Q): N 118.890 118.890 117.340 1.550 RESID 213 (Q): HA 4.246 4.246 4.310 -0.064 RESID 213 (Q): C 177.300 177.300 176.087 1.213 RESID 213 (Q): CA 57.030 57.030 55.700 1.330 RESID 213 (Q): CB 29.350 29.350 29.486 -0.136 RESID 213 (Q): H 8.102 8.102 7.555 0.547 RESID 214 (G): N 108.550 108.550 108.205 0.345 RESID 214 (G): C 174.660 174.660 174.154 0.506 RESID 214 (G): CA 46.030 46.030 45.519 0.511 RESID 214 (G): H 8.149 8.149 7.770 0.379 RESID 215 (I): N 119.390 119.390 120.015 -0.625 RESID 215 (I): HA 4.088 4.088 4.553 -0.465 RESID 215 (I): C 176.790 176.790 174.632 2.158 RESID 215 (I): CA 62.070 62.070 58.662 3.408 RESID 215 (I): CB 38.590 38.590 40.989 -2.399 RESID 215 (I): H 7.821 7.821 8.244 -0.423 RESID 216 (S): N 118.090 118.090 118.508 -0.418 RESID 216 (S): HA 4.442 4.442 4.664 -0.222 RESID 216 (S): C 175.400 175.400 174.291 1.109 RESID 216 (S): CA 58.990 58.990 57.772 1.218 RESID 216 (S): CB 64.180 64.180 64.539 -0.359 RESID 216 (S): H 8.249 8.249 8.425 -0.176 RESID 217 (G): N 110.740 110.740 113.305 -2.565 RESID 217 (G): C 174.130 174.130 172.869 1.261 RESID 217 (G): CA 45.650 45.650 45.483 0.167 RESID 217 (G): H 8.291 8.291 8.300 -0.009 RESID 218 (A): N 123.590 123.590 126.620 -3.030 RESID 218 (A): HA 4.295 4.295 4.497 -0.202 RESID 218 (A): C 178.000 178.000 176.674 1.326 RESID 218 (A): CA 52.920 52.920 51.636 1.284 RESID 218 (A): CB 19.400 19.400 19.606 -0.206 RESID 218 (A): H 8.077 8.077 8.198 -0.121 RESID 219 (K): N 120.070 120.070 123.277 -3.207 RESID 219 (K): HA 4.355 4.355 4.408 -0.053 RESID 219 (K): C 176.920 176.920 176.281 0.639 RESID 219 (K): CA 56.470 56.470 56.238 0.232 RESID 219 (K): CB 31.010 31.010 32.775 -1.765 RESID 219 (K): H 8.223 8.223 8.560 -0.337 RESID 220 (G): N 109.790 109.790 111.602 -1.812 RESID 220 (G): C 174.360 174.360 172.541 1.819 RESID 220 (G): CA 45.650 45.650 45.029 0.621 RESID 220 (G): H 8.447 8.447 8.318 0.129 RESID 221 (K): N 120.320 120.320 121.630 -1.310 RESID 221 (K): HA 4.353 4.353 4.518 -0.165 RESID 221 (K): C 176.450 176.450 175.879 0.571 RESID 221 (K): CA 56.470 56.470 55.558 0.912 RESID 221 (K): CB 33.530 33.530 32.520 1.010 RESID 221 (K): H 8.116 8.116 8.426 -0.310 RESID 222 (K): N 123.860 123.860 121.042 2.818 RESID 222 (K): HA 4.346 4.346 4.311 0.035 RESID 222 (K): C 175.320 175.320 175.600 -0.280 RESID 222 (K): CA 56.430 56.430 56.206 0.223 RESID 222 (K): CB 33.450 33.450 32.654 0.796 RESID 222 (K): H 8.419 8.419 8.432 -0.013 N HA C CA CB H RESID 3 (G): 0.448 ----- 0.581 1.069 ----- -0.012 RESID 4 (I): -1.991 -0.091 1.006 1.282 1.315 -0.331 RESID 5 (E): -3.195 -0.289 0.810 1.006 3.085 -0.320 RESID 6 (G): -3.023 ----- -0.332 0.518 ----- -0.316 RESID 7 (C): -0.308 ----- ----- ----- ----- 0.506 RESID 8 (T): -6.496 -0.023 ----- ----- ----- -0.012 RESID 9 (E): -4.583 ----- ----- ----- ----- -0.401 RESID 10 (D): -3.306 -0.283 ----- ----- ----- 0.144 RESID 11 (E): -3.803 0.174 ----- ----- ----- -0.523 RESID 12 (K): 4.654 0.319 1.425 ----- ----- -0.327 RESID 13 (R): 2.034 -0.305 0.634 1.547 -0.846 0.211 RESID 14 (D): -3.239 0.065 0.218 0.036 0.434 -0.272 RESID 15 (S): -0.188 0.314 1.069 0.612 1.719 -0.207 RESID 16 (V): -0.668 -0.051 0.374 0.660 ----- -0.060 RESID 17 (V): -4.668 -0.217 0.922 0.547 -0.364 -0.273 RESID 18 (E): -0.875 -0.375 1.548 1.023 -0.713 -0.155 RESID 19 (G): -0.762 ----- 1.107 -0.167 ----- -0.107 RESID 20 (A): -0.870 -0.301 0.419 0.203 0.890 -0.051 RESID 21 (T): -5.043 -0.057 1.077 -0.110 0.275 -0.352 RESID 22 (S): -5.340 -0.172 0.282 0.306 0.853 -0.294 RESID 23 (V): -6.695 0.171 -0.251 0.537 1.874 -0.369 RESID 24 (E): -2.248 0.194 0.346 -0.486 1.162 0.200 RESID 25 (A): -0.355 -0.619 0.606 0.977 -1.292 -0.370 RESID 26 (S): 4.842 -0.173 -0.399 0.565 0.688 0.303 RESID 27 (L): -0.200 0.175 -0.847 0.968 -0.811 0.681 RESID 28 (K): -2.477 -0.204 -0.196 1.928 0.892 -0.161 RESID 29 (E): -1.453 -0.116 1.300 0.341 ----- -0.941 RESID 30 (Q): 1.089 -0.141 -0.372 1.738 1.016 0.414 RESID 31 (I): -2.961 0.138 0.049 -0.755 -7.156 0.233 RESID 32 (D): -0.406 -0.103 -0.011 -0.524 0.441 -0.151 RESID 33 (W): -1.943 -0.250 1.910 1.779 ----- 0.463 RESID 34 (L): -1.372 -0.093 0.264 0.951 ----- 0.575 RESID 35 (A): -1.612 0.149 1.224 0.459 0.317 0.092 RESID 36 (E): -1.382 0.238 -0.896 0.097 0.108 -0.260 RESID 37 (R): -0.130 0.419 -1.678 0.096 0.107 -0.379 RESID 38 (Y): -5.520 0.269 -1.799 -1.113 0.870 -0.512 RESID 39 (S): -3.809 0.132 0.531 -0.173 2.075 0.143 RESID 40 (A): 0.524 -0.357 0.030 1.704 -1.381 -0.254 RESID 41 (D): -4.654 -0.364 1.138 -0.229 -3.533 -0.378 RESID 42 (L): 2.842 -0.431 0.538 0.661 0.868 0.429 RESID 43 (T): -1.778 -0.273 0.054 1.314 0.372 0.530 RESID 44 (N): 0.653 -0.116 0.712 0.291 -0.224 0.093 RESID 45 (K): -2.377 -0.034 0.558 -0.821 0.645 0.160 RESID 46 (D): -3.996 0.143 0.781 -0.969 -1.815 -0.079 RESID 47 (T): -1.462 -2.013 ----- -0.642 0.685 -0.183 RESID 48 (S): -4.689 -0.546 ----- -0.384 ----- -0.419 RESID 49 (K): -2.832 0.482 1.682 -1.475 0.771 -0.861 RESID 50 (W): 0.738 0.191 -0.330 -0.108 0.683 -0.774 RESID 51 (N): 2.609 -0.043 0.357 -0.088 -2.485 0.551 RESID 52 (T): 0.927 0.147 -0.743 2.009 -0.728 -0.232 RESID 53 (D): 2.636 -0.159 0.751 1.371 -0.130 0.049 RESID 54 (E): -2.822 -0.228 1.114 0.654 0.663 -0.248 RESID 55 (K): -0.502 0.083 0.171 -0.808 -0.743 0.438 RESID 56 (V): 0.486 -0.331 0.173 -0.474 -0.277 0.275 RESID 57 (K): 3.457 -0.294 0.106 0.888 0.745 0.332 RESID 58 (E): -1.697 -0.133 -1.534 0.471 0.192 -0.090 RESID 59 (L): -2.191 0.181 -0.298 0.140 1.813 -0.582 RESID 60 (L): -3.908 0.006 2.006 0.032 1.207 -0.183 RESID 61 (N): 4.133 -0.022 0.201 0.832 0.577 1.006 RESID 62 (E): 4.677 0.286 -0.425 0.505 -0.754 0.537 RESID 63 (K): -1.682 0.326 -0.558 -0.494 -0.195 -0.292 RESID 64 (A): 0.965 -0.518 -0.295 1.801 1.272 0.324 RESID 65 (V): -2.343 0.002 1.804 0.975 -0.286 -0.561 RESID 66 (G): 3.887 ----- ----- 0.641 ----- 0.693 RESID 67 (I): 0.042 0.272 0.377 -2.050 ----- 0.372 RESID 68 (E): 6.546 -0.376 -0.769 1.876 1.421 0.892 RESID 69 (S): -4.474 -0.169 0.439 0.681 0.175 0.444 RESID 70 (R): -2.193 0.035 -0.581 0.818 ----- -1.291 RESID 71 (L): -1.882 -0.041 1.231 0.750 -1.021 -0.036 RESID 72 (L): 0.146 0.008 0.396 0.004 0.539 0.517 RESID 73 (A): 1.711 0.135 1.327 0.733 0.098 -0.711 RESID 74 (I): 0.143 -0.447 1.371 -1.027 ----- -0.692 RESID 75 (A): 4.169 -0.342 -0.010 0.625 1.129 0.280 RESID 76 (K): 0.928 -0.502 0.732 0.725 0.472 0.252 RESID 77 (E): -0.756 0.263 -0.226 -1.146 ----- -0.273 RESID 78 (F): -1.479 -0.100 -2.358 ----- ----- -0.069 RESID 79 (H): 2.689 -0.111 ----- 1.301 ----- -0.503 RESID 80 (K): 0.374 0.042 0.435 1.877 -1.010 -0.187 RESID 81 (L): 1.202 -0.185 -1.037 1.456 -0.789 0.151 RESID 82 (K): 2.359 ----- -1.939 2.791 2.794 -0.159 RESID 83 (S): -2.634 -0.261 -0.770 -0.675 0.374 0.095 RESID 84 (V): -0.549 -0.118 2.155 1.992 ----- 0.418 RESID 85 (L): -1.339 -0.230 0.831 1.675 2.939 0.820 RESID 86 (C): 0.124 0.033 -0.572 -0.913 1.189 0.174 RESID 87 (T): -0.197 -0.415 0.193 -0.602 -0.020 -0.303 RESID 88 (G): -4.398 ----- 0.370 0.922 ----- 0.072 RESID 89 (V): -0.740 -0.016 0.164 -0.195 0.932 0.160 RESID 90 (N): 2.883 -0.091 0.780 0.818 -0.479 0.269 RESID 91 (E): 7.593 -0.284 0.984 3.222 ----- 0.243 RESID 92 (T): -1.368 -0.727 ----- ----- ----- 0.548 RESID 93 (P): ----- -0.201 -0.287 0.044 0.006 ----- RESID 94 (A): -2.029 -0.482 0.279 1.929 -0.495 0.060 RESID 95 (H): -5.674 0.053 -1.799 -0.603 1.680 -0.540 RESID 96 (V): -6.022 -0.530 0.918 0.901 0.839 -0.167 RESID 97 (A): 2.123 -0.229 0.828 1.304 0.299 1.049 RESID 98 (N): -3.159 0.025 -0.062 -1.158 -0.550 -0.704 RESID 99 (R): -1.724 0.333 0.540 -0.820 -3.001 -0.517 RESID 100 (V): -1.974 -0.165 -1.946 0.107 -4.705 0.830 RESID 101 (S): 2.805 -1.587 ----- 0.417 ----- 0.529 RESID 102 (P): ----- ----- -0.742 0.306 0.280 ----- RESID 103 (G): -2.829 ----- 0.850 0.341 ----- -0.182 RESID 104 (D): -1.157 -0.033 -0.371 -0.502 -0.235 -0.939 RESID 105 (A): -0.369 -0.366 -1.237 0.487 0.824 0.185 RESID 106 (I): -2.834 -0.269 -0.532 -1.042 -0.915 -0.732 RESID 107 (S): -1.844 -0.074 -0.338 1.329 1.006 -0.165 RESID 108 (M): -0.268 -0.362 -3.698 2.611 ----- 0.419 RESID 109 (L): -1.583 -0.195 -1.007 0.508 ----- -0.716 RESID 110 (Y): -2.791 -0.006 0.243 -0.439 0.669 -0.690 RESID 111 (V): -0.140 -0.100 0.807 -0.394 0.926 -0.276 RESID 112 (L): -1.868 0.102 -0.833 0.579 -0.614 0.065 RESID 113 (S): -0.908 0.107 0.003 0.657 -0.003 -0.126 RESID 114 (I): 1.941 0.143 0.826 -0.586 0.337 -0.386 RESID 115 (T): 5.120 -0.273 0.588 1.031 0.091 0.345 RESID 116 (H): -2.094 -0.672 0.622 3.786 1.319 0.405 RESID 117 (R): 0.133 -0.107 1.235 0.484 0.252 -0.762 RESID 118 (E): -0.850 0.059 1.109 -0.063 2.554 -0.015 RESID 119 (L): -0.936 -0.003 -0.404 -0.573 0.684 0.676 RESID 120 (S): 2.328 -0.233 -0.843 1.176 -0.252 -0.320 RESID 121 (S): -0.475 0.039 0.759 0.924 -0.129 -0.543 RESID 122 (L): 0.959 0.141 -1.249 -0.049 ----- -0.633 RESID 123 (K): 2.352 -0.211 -0.658 1.347 0.702 -0.039 RESID 124 (N): -1.492 -0.056 0.550 0.234 -0.435 -0.710 RESID 125 (K): 2.555 -0.287 -0.865 -1.475 -2.250 -0.060 RESID 126 (I): -2.473 0.123 0.378 0.840 0.221 -0.208 RESID 127 (D): -0.921 0.118 0.158 0.445 -0.069 -0.476 RESID 128 (E): -0.194 -0.082 1.688 0.599 -0.043 0.027 RESID 129 (W): 5.789 0.007 1.375 2.146 1.096 1.492 RESID 130 (K): -2.045 -0.139 0.186 0.964 0.831 0.405 RESID 131 (K): -0.906 -0.047 0.330 0.702 0.376 0.104 RESID 132 (V): 0.023 -0.136 0.799 1.754 -1.113 -0.133 RESID 133 (K): 1.603 -0.083 0.108 1.076 0.985 0.032 RESID 134 (A): -0.017 -0.074 0.933 -0.333 1.294 -0.123 RESID 135 (S): -5.721 0.053 -0.229 0.511 0.005 -0.220 RESID 136 (E): -1.018 ----- 0.362 -0.379 0.210 -0.111 RESID 137 (D): 0.319 -0.038 -0.184 -0.179 -0.200 0.183 RESID 138 (G): -0.547 ----- 0.903 0.599 ----- -0.071 RESID 139 (T): -0.188 -0.335 -0.044 1.520 -0.386 0.649 RESID 140 (K): -0.301 0.169 1.056 0.496 1.897 -0.106 RESID 141 (V): 0.033 -0.074 0.092 -0.338 ----- -0.235 RESID 142 (I): -2.902 -0.199 -0.019 1.755 ----- -0.319 RESID 143 (Q): 0.254 0.053 1.903 0.329 0.308 1.133 RESID 144 (N): -1.815 -0.209 -0.226 0.565 -0.387 -0.008 RESID 145 (I): -8.673 -0.022 -0.117 2.426 -3.250 -0.951 RESID 146 (K): -2.197 -0.557 0.920 2.562 -0.397 0.200 RESID 147 (D): 1.966 -0.328 -0.338 1.275 0.426 -0.432 RESID 148 (D): 4.886 0.191 -0.270 -0.636 0.238 0.140 RESID 149 (R): -0.103 0.134 -0.335 -0.371 ----- 0.850 RESID 150 (T): -5.095 0.306 0.311 -3.287 1.428 0.546 RESID 151 (N): 0.814 -0.130 -0.374 1.222 0.560 -0.092 RESID 152 (T): -5.109 -0.144 1.240 -1.790 -0.441 -0.303 RESID 153 (W): 0.366 -0.167 ----- 1.620 ----- 0.294 RESID 154 (F): 0.338 0.294 0.766 1.955 ----- -1.194 RESID 155 (V): 5.487 0.495 2.858 0.570 ----- 0.207 RESID 156 (A): -0.206 0.081 -0.942 -0.479 -0.233 0.603 RESID 157 (H): -0.528 0.405 -2.668 0.288 -2.037 -0.513 RESID 158 (G): -1.640 ----- 0.037 1.121 ----- 0.070 RESID 159 (F): -4.603 0.138 -0.667 -0.151 2.092 -0.121 RESID 160 (K): -4.894 0.385 0.459 -1.218 0.389 0.726 RESID 161 (V): 3.980 -0.296 1.960 2.504 -0.378 0.182 RESID 162 (A): -0.182 -0.081 0.346 0.998 0.703 0.572 RESID 163 (E): -2.496 0.041 -0.733 -2.052 -0.259 -0.335 RESID 164 (L): 4.719 0.205 2.289 0.452 -0.082 0.088 RESID 165 (N): 2.385 -0.236 2.200 0.814 -1.359 0.038 RESID 166 (D): -0.207 -0.138 0.121 -1.210 -1.454 -0.205 RESID 167 (V): -3.959 -0.132 -0.206 1.067 -1.403 -0.280 RESID 168 (T): 1.757 0.271 0.190 0.295 1.147 -0.016 RESID 169 (L): -5.997 -0.237 1.338 1.007 -1.103 -0.849 RESID 170 (E): -2.545 0.018 0.721 -0.047 0.136 0.251 RESID 171 (K): 0.148 0.064 0.103 -0.106 ----- 0.195 RESID 172 (L): -1.902 -0.010 -0.326 0.427 0.136 -0.018 RESID 173 (A): -0.551 -0.147 0.196 0.695 0.339 0.409 RESID 174 (T): -3.594 -0.528 -0.221 1.068 0.538 -0.096 RESID 175 (V): -3.261 0.105 0.521 0.908 0.250 -0.520 RESID 176 (V): -0.541 -0.044 0.547 0.502 -0.364 -0.058 RESID 177 (N): -0.601 -0.026 0.812 0.303 0.607 0.087 RESID 178 (E): -1.041 -0.147 -0.211 0.878 0.179 0.295 RESID 179 (L): -0.993 0.210 -0.356 1.059 0.938 -0.105 RESID 180 (V): 0.682 0.132 0.124 1.681 0.667 0.444 RESID 181 (S): -1.367 0.041 -0.849 -0.349 0.673 0.319 RESID 182 (H): 4.867 -0.552 1.791 4.334 1.242 -0.171 RESID 183 (K): 5.176 0.036 1.069 -0.152 -0.065 -0.237 RESID 184 (D): 4.697 0.246 0.655 1.726 0.360 2.707 RESID 185 (M): 2.236 -0.009 -0.120 1.078 2.640 0.217 RESID 186 (I): -0.654 0.017 -0.046 -0.780 ----- -0.074 RESID 187 (Y): -1.228 -0.057 1.494 0.316 6.907 0.332 RESID 188 (I): -1.162 -0.172 -1.040 1.851 1.354 -0.384 RESID 189 (N): -0.571 0.005 1.713 -0.332 -0.354 -0.287 RESID 190 (D): -0.495 0.032 0.561 0.650 0.436 0.591 RESID 191 (A): -0.558 0.207 0.750 -0.182 0.147 -0.041 RESID 192 (M): -2.254 0.407 0.006 -1.575 ----- -0.177 RESID 193 (K): 2.002 0.239 -0.898 0.062 0.679 -0.553 RESID 194 (Q): -3.226 0.200 -0.769 -0.172 1.058 -0.110 RESID 195 (N): -1.139 0.798 -1.230 -1.078 ----- -0.305 RESID 196 (V): 3.558 0.318 ----- -0.820 ----- -0.197 RESID 197 (D): 0.477 0.135 -0.772 -1.803 -0.138 0.528 RESID 198 (K): -2.590 0.111 -1.766 -1.562 1.141 -0.423 RESID 199 (W): 2.547 0.061 -1.737 -0.864 1.392 -0.549 RESID 200 (T): -4.048 0.348 -0.583 -4.943 2.160 -0.388 RESID 201 (K): 0.776 -0.065 -0.063 -0.959 0.583 0.086 RESID 202 (E): -0.163 0.022 -0.082 -0.501 -0.003 0.245 RESID 203 (E): 1.525 0.051 -0.997 -0.310 0.499 -0.479 RESID 204 (S): -0.570 -0.096 0.147 -0.550 1.738 -0.248 RESID 205 (E): 0.934 -0.035 -0.337 -0.314 0.440 -0.232 RESID 206 (R): -0.469 -0.062 -0.058 -0.163 0.394 -0.451 RESID 207 (L): -0.206 -0.163 1.052 -0.035 0.048 -0.296 RESID 208 (A): 0.056 0.060 -0.068 -0.396 0.495 -0.288 RESID 209 (M): -1.566 0.163 -0.195 -1.129 -0.150 -0.437 RESID 210 (M): -0.057 0.114 -0.181 -1.334 0.137 -0.220 RESID 211 (A): 1.340 0.054 -1.279 -0.841 0.825 -0.297 RESID 212 (E): -0.564 0.070 -0.479 -0.584 0.287 -0.280 RESID 213 (Q): 1.550 -0.064 1.213 1.330 -0.136 0.547 RESID 214 (G): 0.345 ----- 0.506 0.511 ----- 0.379 RESID 215 (I): -0.625 -0.465 2.158 3.408 -2.399 -0.423 RESID 216 (S): -0.418 -0.222 1.109 1.218 -0.359 -0.176 RESID 217 (G): -2.565 ----- 1.261 0.167 ----- -0.009 RESID 218 (A): -3.030 -0.202 1.326 1.284 -0.206 -0.121 RESID 219 (K): -3.207 -0.053 0.639 0.232 -1.765 -0.337 RESID 220 (G): -1.812 ----- 1.819 0.621 ----- 0.129 RESID 221 (K): -1.310 -0.165 0.571 0.912 1.010 -0.310 RESID 222 (K): 2.818 0.035 -0.280 0.223 0.796 -0.013 DATA CS_STAT_INFO N RMS: 2.757 ppm Count: 218 Average Difference: 0.621 +/- 2.692 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 227 Average Difference: 0.049 +/- 0.299 ppm DATA CS_STAT_INFO C RMS: 0.989 ppm Count: 207 Average Difference: -0.201 +/- 0.971 ppm DATA CS_STAT_INFO CA RMS: 1.207 ppm Count: 213 Average Difference: -0.378 +/- 1.149 ppm DATA CS_STAT_INFO CB RMS: 1.369 ppm Count: 175 Average Difference: -0.215 +/- 1.356 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 218 Average Difference: 0.029 +/- 0.473 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.245 4.245 4.312 -0.067 RESID 2 (S): CA 58.820 58.820 58.969 -0.150 RESID 2 (S): CB 64.100 64.100 63.403 0.697 RESID 3 (G): N 110.620 110.620 108.233 2.387 RESID 3 (G): C 174.320 174.320 172.591 1.729 RESID 3 (G): CA 45.560 45.560 44.642 0.918 RESID 3 (G): H 8.380 8.380 8.097 0.283 RESID 4 (I): N 119.570 119.570 121.305 -1.735 RESID 4 (I): HA 4.129 4.129 4.261 -0.132 RESID 4 (I): C 176.560 176.560 175.333 1.227 RESID 4 (I): CA 61.650 61.650 60.097 1.553 RESID 4 (I): CB 38.820 38.820 37.927 0.893 RESID 4 (I): H 7.943 7.943 8.278 -0.335 RESID 5 (E): N 124.160 124.160 129.486 -5.326 RESID 5 (E): HA 4.244 4.244 4.474 -0.230 RESID 5 (E): C 177.130 177.130 176.421 0.709 RESID 5 (E): CA 57.330 57.330 56.138 1.192 RESID 5 (E): CB 33.380 33.380 29.012 4.368 RESID 5 (E): H 8.528 8.528 8.404 0.124 RESID 6 (G): N 109.710 109.710 110.986 -1.276 RESID 6 (G): C 173.890 173.890 174.272 -0.382 RESID 6 (G): CA 45.600 45.600 44.819 0.781 RESID 6 (G): H 8.327 8.327 8.525 -0.198 RESID 7 (C): N 120.930 120.930 118.635 2.295 RESID 7 (C): H 8.611 8.611 7.635 0.976 RESID 8 (T): N 115.240 115.240 118.833 -3.593 RESID 8 (T): HA 4.344 4.344 4.380 -0.036 RESID 8 (T): H 8.341 8.341 8.503 -0.162 RESID 9 (E): N 122.780 122.780 127.622 -4.842 RESID 9 (E): H 8.446 8.446 8.374 0.072 RESID 10 (D): N 120.950 120.950 123.754 -2.804 RESID 10 (D): HA 4.544 4.544 4.510 0.034 RESID 10 (D): H 8.168 8.168 8.335 -0.167 RESID 11 (E): N 121.130 121.130 122.699 -1.569 RESID 11 (E): HA 4.209 4.209 4.052 0.157 RESID 11 (E): H 8.225 8.225 8.541 -0.316 RESID 12 (K): N 121.960 121.960 118.989 2.971 RESID 12 (K): HA 4.282 4.282 4.024 0.258 RESID 12 (K): C 176.830 176.830 175.539 1.291 RESID 12 (K): H 8.236 8.236 7.911 0.325 RESID 13 (R): N 122.180 122.180 121.871 0.309 RESID 13 (R): HA 4.323 4.323 4.521 -0.198 RESID 13 (R): C 176.190 176.190 175.512 0.678 RESID 13 (R): CA 56.560 56.560 55.749 0.811 RESID 13 (R): CB 31.320 31.320 29.440 1.880 RESID 13 (R): H 8.206 8.206 8.271 -0.065 RESID 14 (D): N 121.150 121.150 124.735 -3.585 RESID 14 (D): HA 4.620 4.620 4.556 0.064 RESID 14 (D): C 176.260 176.260 175.697 0.563 RESID 14 (D): CA 54.670 54.670 54.278 0.392 RESID 14 (D): CB 41.380 41.380 41.454 -0.074 RESID 14 (D): H 8.316 8.316 8.416 -0.100 RESID 15 (S): N 115.650 115.650 115.738 -0.088 RESID 15 (S): HA 4.432 4.432 4.183 0.249 RESID 15 (S): C 174.600 174.600 173.931 0.669 RESID 15 (S): CA 58.780 58.780 58.512 0.268 RESID 15 (S): CB 64.020 64.020 63.108 0.912 RESID 15 (S): H 8.138 8.138 8.496 -0.358 RESID 16 (V): N 121.790 121.790 124.446 -2.656 RESID 16 (V): HA 4.093 4.093 3.971 0.122 RESID 16 (V): C 176.210 176.210 175.207 1.003 RESID 16 (V): CA 62.720 62.720 62.511 0.209 RESID 16 (V): H 8.058 8.058 8.234 -0.176 RESID 17 (V): N 123.660 123.660 130.094 -6.434 RESID 17 (V): HA 4.065 4.065 4.193 -0.128 RESID 17 (V): C 176.130 176.130 174.839 1.291 RESID 17 (V): CA 62.590 62.590 62.377 0.213 RESID 17 (V): CB 32.900 32.900 31.965 0.935 RESID 17 (V): H 8.090 8.090 8.127 -0.037 RESID 18 (E): N 125.070 125.070 130.028 -4.958 RESID 18 (E): HA 4.245 4.245 4.574 -0.329 RESID 18 (E): C 176.960 176.960 175.238 1.722 RESID 18 (E): CA 56.940 56.940 55.471 1.469 RESID 18 (E): CB 30.450 30.450 31.668 -1.218 RESID 18 (E): H 8.397 8.397 8.376 0.021 RESID 19 (G): N 110.370 110.370 112.860 -2.490 RESID 19 (G): C 174.020 174.020 173.261 0.759 RESID 19 (G): CA 45.520 45.520 45.080 0.440 RESID 19 (G): H 8.353 8.353 8.723 -0.370 RESID 20 (A): N 123.490 123.490 127.989 -4.499 RESID 20 (A): HA 4.294 4.294 4.594 -0.300 RESID 20 (A): C 177.730 177.730 175.292 2.438 RESID 20 (A): CA 52.880 52.880 51.886 0.994 RESID 20 (A): CB 19.710 19.710 21.385 -1.675 RESID 20 (A): H 8.046 8.046 7.829 0.217 RESID 21 (T): N 112.200 112.200 118.421 -6.221 RESID 21 (T): HA 4.266 4.266 4.543 -0.277 RESID 21 (T): C 174.470 174.470 173.798 0.672 RESID 21 (T): CA 61.900 61.900 62.244 -0.344 RESID 21 (T): CB 69.940 69.940 70.614 -0.674 RESID 21 (T): H 7.939 7.939 8.261 -0.322 RESID 22 (S): N 117.710 117.710 122.604 -4.894 RESID 22 (S): HA 4.461 4.461 4.607 -0.146 RESID 22 (S): C 174.740 174.740 174.215 0.525 RESID 22 (S): CA 58.310 58.310 57.756 0.554 RESID 22 (S): CB 64.330 64.330 63.523 0.807 RESID 22 (S): H 8.122 8.122 8.577 -0.455 RESID 23 (V): N 120.800 120.800 123.135 -2.335 RESID 23 (V): HA 4.072 4.072 4.047 0.025 RESID 23 (V): C 175.890 175.890 175.581 0.309 RESID 23 (V): CA 62.890 62.890 62.162 0.728 RESID 23 (V): CB 32.820 32.820 31.486 1.334 RESID 23 (V): H 8.099 8.099 8.352 -0.253 RESID 24 (E): N 123.090 123.090 123.320 -0.230 RESID 24 (E): HA 4.201 4.201 3.983 0.218 RESID 24 (E): C 175.940 175.940 175.261 0.679 RESID 24 (E): CA 56.560 56.560 57.104 -0.544 RESID 24 (E): CB 30.530 30.530 29.766 0.764 RESID 24 (E): H 8.294 8.294 8.152 0.142 RESID 25 (A): N 124.300 124.300 122.318 1.982 RESID 25 (A): HA 4.303 4.303 4.397 -0.094 RESID 25 (A): C 177.580 177.580 176.933 0.647 RESID 25 (A): CA 52.320 52.320 51.582 0.738 RESID 25 (A): CB 19.870 19.870 19.966 -0.096 RESID 25 (A): H 7.887 7.887 8.103 -0.216 RESID 26 (S): N 118.630 118.630 113.327 5.303 RESID 26 (S): HA 4.403 4.403 4.263 0.140 RESID 26 (S): C 174.930 174.930 176.053 -1.123 RESID 26 (S): CA 57.540 57.540 58.793 -1.253 RESID 26 (S): CB 65.360 65.360 63.417 1.943 RESID 26 (S): H 8.614 8.614 8.148 0.466 RESID 27 (L): N 123.760 123.760 122.039 1.721 RESID 27 (L): HA 4.193 4.193 3.977 0.216 RESID 27 (L): C 177.730 177.730 178.641 -0.911 RESID 27 (L): CA 58.480 58.480 57.813 0.667 RESID 27 (L): CB 39.990 39.990 40.875 -0.885 RESID 27 (L): H 9.040 9.040 8.248 0.792 RESID 28 (K): N 117.640 117.640 119.636 -1.996 RESID 28 (K): HA 3.290 3.290 3.490 -0.200 RESID 28 (K): C 178.000 178.000 178.485 -0.485 RESID 28 (K): CA 60.920 60.920 58.587 2.333 RESID 28 (K): CB 32.300 32.300 31.176 1.124 RESID 28 (K): H 7.465 7.465 7.486 -0.021 RESID 29 (E): N 118.120 118.120 119.055 -0.935 RESID 29 (E): HA 4.013 4.013 4.106 -0.093 RESID 29 (E): C 180.120 180.120 179.105 1.015 RESID 29 (E): CA 59.510 59.510 59.075 0.435 RESID 29 (E): H 7.496 7.496 7.798 -0.302 RESID 30 (Q): N 120.700 120.700 120.408 0.292 RESID 30 (Q): HA 4.016 4.016 4.145 -0.129 RESID 30 (Q): C 178.150 178.150 178.619 -0.469 RESID 30 (Q): CA 60.060 60.060 58.935 1.125 RESID 30 (Q): CB 29.270 29.270 28.379 0.891 RESID 30 (Q): H 8.619 8.619 8.306 0.313 RESID 31 (I): N 118.240 118.240 118.717 -0.477 RESID 31 (I): HA 3.789 3.789 4.083 -0.294 RESID 31 (I): C 177.900 177.900 178.790 -0.890 RESID 31 (I): CA 65.240 65.240 64.980 0.260 RESID 31 (I): CB 30.610 30.610 37.910 -7.301 RESID 31 (I): H 8.556 8.556 8.099 0.457 RESID 32 (D): N 119.490 119.490 121.304 -1.814 RESID 32 (D): HA 4.289 4.289 4.591 -0.302 RESID 32 (D): C 178.490 178.490 177.903 0.587 RESID 32 (D): CA 58.140 58.140 57.809 0.331 RESID 32 (D): CB 41.270 41.270 40.465 0.805 RESID 32 (D): H 8.392 8.392 8.394 -0.002 RESID 33 (W): N 121.060 121.060 122.941 -1.881 RESID 33 (W): HA 4.116 4.116 4.398 -0.282 RESID 33 (W): C 179.730 179.730 178.253 1.477 RESID 33 (W): CA 63.100 63.100 61.559 1.541 RESID 33 (W): H 8.323 8.323 8.349 -0.026 RESID 34 (L): N 120.790 120.790 120.152 0.638 RESID 34 (L): HA 3.808 3.808 3.985 -0.177 RESID 34 (L): C 179.240 179.240 178.721 0.519 RESID 34 (L): CA 58.910 58.910 58.060 0.850 RESID 34 (L): H 9.039 9.039 8.285 0.754 RESID 35 (A): N 119.500 119.500 121.509 -2.009 RESID 35 (A): HA 4.336 4.336 4.283 0.053 RESID 35 (A): C 180.670 180.670 179.358 1.312 RESID 35 (A): CA 55.740 55.740 55.201 0.539 RESID 35 (A): CB 18.760 18.760 18.521 0.239 RESID 35 (A): H 8.745 8.745 7.783 0.962 RESID 36 (E): N 117.270 117.270 118.292 -1.022 RESID 36 (E): HA 4.302 4.302 4.017 0.285 RESID 36 (E): C 177.540 177.540 178.681 -1.141 RESID 36 (E): CA 58.870 58.870 58.617 0.253 RESID 36 (E): CB 29.660 29.660 29.682 -0.022 RESID 36 (E): H 7.833 7.833 8.288 -0.455 RESID 37 (R): N 117.340 117.340 119.137 -1.797 RESID 37 (R): HA 4.355 4.355 3.920 0.435 RESID 37 (R): C 177.190 177.190 178.626 -1.436 RESID 37 (R): CA 57.370 57.370 57.722 -0.352 RESID 37 (R): CB 29.980 29.980 29.807 0.173 RESID 37 (R): H 7.439 7.439 7.673 -0.234 RESID 38 (Y): N 115.590 115.590 120.443 -4.853 RESID 38 (Y): HA 4.557 4.557 4.322 0.235 RESID 38 (Y): C 174.530 174.530 176.414 -1.884 RESID 38 (Y): CA 58.870 58.870 60.478 -1.608 RESID 38 (Y): CB 39.850 39.850 38.691 1.159 RESID 38 (Y): H 7.387 7.387 7.741 -0.354 RESID 39 (S): N 111.080 111.080 115.232 -4.152 RESID 39 (S): HA 4.688 4.688 4.280 0.408 RESID 39 (S): C 173.630 173.630 173.222 0.408 RESID 39 (S): CA 56.980 56.980 58.549 -1.569 RESID 39 (S): CB 64.180 64.180 62.116 2.064 RESID 39 (S): H 7.866 7.866 7.735 0.131 RESID 40 (A): N 124.560 124.560 121.319 3.241 RESID 40 (A): HA 4.068 4.068 4.446 -0.378 RESID 40 (A): C 175.320 175.320 174.641 0.679 RESID 40 (A): CA 52.830 52.830 50.806 2.025 RESID 40 (A): CB 19.710 19.710 21.364 -1.654 RESID 40 (A): H 6.600 6.600 6.889 -0.289 RESID 41 (D): N 117.360 117.360 119.765 -2.405 RESID 41 (D): HA 4.343 4.343 4.697 -0.354 RESID 41 (D): C 177.450 177.450 176.374 1.076 RESID 41 (D): CA 52.700 52.700 53.320 -0.620 RESID 41 (D): CB 40.330 40.330 43.137 -2.807 RESID 41 (D): H 7.983 7.983 8.407 -0.424 RESID 42 (L): N 126.760 126.760 122.122 4.638 RESID 42 (L): HA 4.357 4.357 4.873 -0.516 RESID 42 (L): C 178.110 178.110 177.823 0.287 RESID 42 (L): CA 54.290 54.290 54.296 -0.006 RESID 42 (L): CB 41.120 41.120 40.893 0.227 RESID 42 (L): H 8.930 8.930 8.255 0.675 RESID 43 (T): N 116.560 116.560 112.222 4.338 RESID 43 (T): HA 3.787 3.787 4.001 -0.214 RESID 43 (T): C 175.430 175.430 175.577 -0.147 RESID 43 (T): CA 66.570 66.570 64.677 1.893 RESID 43 (T): CB 69.230 69.230 68.801 0.429 RESID 43 (T): H 8.338 8.338 7.779 0.559 RESID 44 (N): N 117.490 117.490 117.701 -0.211 RESID 44 (N): HA 4.736 4.736 4.642 0.094 RESID 44 (N): C 174.620 174.620 174.951 -0.331 RESID 44 (N): CA 53.480 53.480 53.950 -0.470 RESID 44 (N): CB 38.590 38.590 38.821 -0.230 RESID 44 (N): H 8.511 8.511 8.507 0.004 RESID 45 (K): N 119.040 119.040 119.903 -0.863 RESID 45 (K): HA 4.433 4.433 4.417 0.016 RESID 45 (K): C 175.320 175.320 175.110 0.210 RESID 45 (K): CA 54.720 54.720 55.663 -0.943 RESID 45 (K): CB 33.850 33.850 33.614 0.236 RESID 45 (K): H 7.494 7.494 7.588 -0.094 RESID 46 (D): N 122.020 122.020 123.729 -1.709 RESID 46 (D): HA 4.688 4.688 4.574 0.114 RESID 46 (D): C 177.200 177.200 176.652 0.548 RESID 46 (D): CA 53.050 53.050 54.358 -1.308 RESID 46 (D): CB 40.250 40.250 41.418 -1.168 RESID 46 (D): H 8.480 8.480 8.763 -0.283 RESID 47 (T): N 116.770 116.770 117.781 -1.011 RESID 47 (T): HA 2.443 2.443 4.626 -2.183 RESID 47 (T): CA 61.430 61.430 60.303 1.127 RESID 47 (T): CB 68.990 68.990 68.234 0.756 RESID 47 (T): H 8.032 8.032 8.178 -0.146 RESID 48 (S): N 119.890 119.890 122.113 -2.223 RESID 48 (S): HA 4.071 4.071 4.409 -0.338 RESID 48 (S): CA 57.450 57.450 58.566 -1.117 RESID 48 (S): H 8.280 8.280 8.491 -0.211 RESID 49 (K): N 119.290 119.290 122.348 -3.058 RESID 49 (K): HA 4.587 4.587 3.931 0.656 RESID 49 (K): C 177.220 177.220 175.534 1.686 RESID 49 (K): CA 55.400 55.400 56.802 -1.402 RESID 49 (K): CB 31.800 31.800 31.170 0.630 RESID 49 (K): H 7.906 7.906 7.941 -0.035 RESID 50 (W): N 121.730 121.730 121.671 0.059 RESID 50 (W): HA 4.693 4.693 4.589 0.104 RESID 50 (W): C 175.250 175.250 177.773 -2.523 RESID 50 (W): CA 56.600 56.600 56.029 0.570 RESID 50 (W): CB 28.320 28.320 28.365 -0.045 RESID 50 (W): H 7.753 7.753 8.020 -0.267 RESID 51 (N): N 126.500 126.500 125.833 0.667 RESID 51 (N): HA 5.095 5.095 5.007 0.088 RESID 51 (N): C 175.900 175.900 175.581 0.319 RESID 51 (N): CA 52.410 52.410 51.903 0.507 RESID 51 (N): CB 36.380 36.380 37.589 -1.209 RESID 51 (N): H 8.963 8.963 9.070 -0.107 RESID 52 (T): N 118.050 118.050 117.555 0.495 RESID 52 (T): HA 4.214 4.214 4.189 0.025 RESID 52 (T): C 174.910 174.910 175.500 -0.590 RESID 52 (T): CA 69.130 69.130 66.358 2.772 RESID 52 (T): CB 68.360 68.360 69.467 -1.107 RESID 52 (T): H 7.685 7.685 8.335 -0.650 RESID 53 (D): N 122.020 122.020 120.380 1.640 RESID 53 (D): HA 4.248 4.248 4.325 -0.077 RESID 53 (D): C 178.620 178.620 177.857 0.763 RESID 53 (D): CA 58.480 58.480 57.775 0.705 RESID 53 (D): CB 40.090 40.090 40.102 -0.012 RESID 53 (D): H 8.916 8.916 8.711 0.205 RESID 54 (E): N 118.130 118.130 121.020 -2.890 RESID 54 (E): HA 3.909 3.909 4.128 -0.219 RESID 54 (E): C 179.260 179.260 178.522 0.738 RESID 54 (E): CA 59.590 59.590 59.210 0.380 RESID 54 (E): CB 30.060 30.060 29.390 0.670 RESID 54 (E): H 7.753 7.753 8.509 -0.756 RESID 55 (K): N 119.200 119.200 118.627 0.573 RESID 55 (K): HA 4.256 4.256 4.195 0.061 RESID 55 (K): C 179.390 179.390 179.274 0.116 RESID 55 (K): CA 57.920 57.920 58.830 -0.910 RESID 55 (K): CB 31.400 31.400 32.539 -1.139 RESID 55 (K): H 8.090 8.090 7.512 0.578 RESID 56 (V): N 116.800 116.800 116.857 -0.057 RESID 56 (V): HA 3.735 3.735 4.047 -0.312 RESID 56 (V): C 177.770 177.770 177.631 0.139 RESID 56 (V): CA 65.240 65.240 65.935 -0.695 RESID 56 (V): CB 31.160 31.160 30.923 0.237 RESID 56 (V): H 8.377 8.377 8.490 -0.113 RESID 57 (K): N 125.540 125.540 119.546 5.994 RESID 57 (K): HA 4.054 4.054 4.454 -0.400 RESID 57 (K): C 178.370 178.370 178.651 -0.281 RESID 57 (K): CA 59.890 59.890 58.375 1.515 RESID 57 (K): CB 32.660 32.660 31.261 1.399 RESID 57 (K): H 8.070 8.070 8.412 -0.342 RESID 58 (E): N 116.720 116.720 120.161 -3.441 RESID 58 (E): HA 4.052 4.052 4.278 -0.226 RESID 58 (E): C 177.170 177.170 178.319 -1.149 RESID 58 (E): CA 59.380 59.380 58.633 0.747 RESID 58 (E): CB 30.060 30.060 29.646 0.414 RESID 58 (E): H 7.511 7.511 7.590 -0.079 RESID 59 (L): N 115.750 115.750 118.061 -2.311 RESID 59 (L): HA 4.556 4.556 4.412 0.144 RESID 59 (L): C 177.370 177.370 178.203 -0.833 RESID 59 (L): CA 56.430 56.430 56.711 -0.281 RESID 59 (L): CB 44.990 44.990 43.322 1.668 RESID 59 (L): H 7.372 7.372 8.005 -0.633 RESID 60 (L): N 114.170 114.170 115.878 -1.708 RESID 60 (L): HA 4.542 4.542 4.431 0.111 RESID 60 (L): C 177.110 177.110 175.795 1.315 RESID 60 (L): CA 54.120 54.120 54.066 0.053 RESID 60 (L): CB 45.220 45.220 44.002 1.218 RESID 60 (L): H 7.969 7.969 8.058 -0.089 RESID 61 (N): N 121.520 121.520 115.818 5.702 RESID 61 (N): HA 4.396 4.396 4.658 -0.262 RESID 61 (N): C 176.230 176.230 176.141 0.089 RESID 61 (N): CA 55.060 55.060 53.535 1.525 RESID 61 (N): CB 38.110 38.110 37.718 0.392 RESID 61 (N): H 8.829 8.829 7.499 1.330 RESID 62 (E): N 123.980 123.980 122.045 1.935 RESID 62 (E): HA 4.252 4.252 4.024 0.228 RESID 62 (E): C 177.770 177.770 177.953 -0.183 RESID 62 (E): CA 59.510 59.510 59.018 0.492 RESID 62 (E): CB 28.400 28.400 29.528 -1.128 RESID 62 (E): H 9.516 9.516 8.871 0.645 RESID 63 (K): N 118.120 118.120 117.879 0.241 RESID 63 (K): HA 4.421 4.421 4.244 0.177 RESID 63 (K): C 176.470 176.470 177.265 -0.795 RESID 63 (K): CA 57.240 57.240 57.924 -0.684 RESID 63 (K): CB 31.950 31.950 31.782 0.168 RESID 63 (K): H 7.821 7.821 8.374 -0.553 RESID 64 (A): N 119.880 119.880 121.379 -1.499 RESID 64 (A): HA 3.947 3.947 4.442 -0.495 RESID 64 (A): C 176.280 176.280 177.392 -1.112 RESID 64 (A): CA 53.130 53.130 51.049 2.081 RESID 64 (A): CB 20.980 20.980 19.058 1.922 RESID 64 (A): H 7.764 7.764 7.372 0.392 RESID 65 (V): N 116.870 116.870 121.886 -5.016 RESID 65 (V): HA 3.733 3.733 3.894 -0.161 RESID 65 (V): C 178.430 178.430 176.297 2.133 RESID 65 (V): CA 64.980 64.980 63.155 1.825 RESID 65 (V): CB 31.640 31.640 32.451 -0.811 RESID 65 (V): H 6.925 6.925 7.647 -0.722 RESID 66 (G): N 119.750 119.750 115.244 4.506 RESID 66 (G): CA 46.420 46.420 45.172 1.248 RESID 66 (G): H 9.513 9.513 8.811 0.702 RESID 67 (I): N 121.870 121.870 120.659 1.211 RESID 67 (I): HA 3.993 3.993 3.886 0.107 RESID 67 (I): C 176.960 176.960 176.664 0.296 RESID 67 (I): CA 61.990 61.990 63.202 -1.212 RESID 67 (I): H 8.067 8.067 8.068 -0.001 RESID 68 (E): N 125.190 125.190 118.001 7.189 RESID 68 (E): HA 3.700 3.700 4.051 -0.351 RESID 68 (E): C 178.240 178.240 178.708 -0.468 RESID 68 (E): CA 61.730 61.730 59.836 1.894 RESID 68 (E): CB 30.060 30.060 28.430 1.630 RESID 68 (E): H 9.761 9.761 8.440 1.321 RESID 69 (S): N 111.880 111.880 115.608 -3.728 RESID 69 (S): HA 4.170 4.170 4.259 -0.089 RESID 69 (S): C 177.070 177.070 176.697 0.373 RESID 69 (S): CA 62.260 62.260 61.440 0.820 RESID 69 (S): CB 63.030 63.030 62.892 0.138 RESID 69 (S): H 8.038 8.038 8.312 -0.274 RESID 70 (R): N 121.310 121.310 122.619 -1.309 RESID 70 (R): HA 4.176 4.176 4.156 0.020 RESID 70 (R): C 178.090 178.090 178.639 -0.549 RESID 70 (R): CA 59.660 59.660 58.728 0.932 RESID 70 (R): H 7.245 7.245 7.755 -0.510 RESID 71 (L): N 117.950 117.950 120.757 -2.807 RESID 71 (L): HA 3.925 3.925 4.117 -0.192 RESID 71 (L): C 179.860 179.860 179.087 0.773 RESID 71 (L): CA 58.850 58.850 58.535 0.315 RESID 71 (L): CB 40.720 40.720 41.465 -0.744 RESID 71 (L): H 8.484 8.484 8.491 -0.007 RESID 72 (L): N 119.480 119.480 118.723 0.757 RESID 72 (L): HA 3.997 3.997 4.100 -0.103 RESID 72 (L): C 179.330 179.330 179.223 0.107 RESID 72 (L): CA 58.180 58.180 56.613 1.567 RESID 72 (L): CB 41.840 41.840 40.012 1.828 RESID 72 (L): H 8.455 8.455 8.163 0.292 RESID 73 (A): N 123.470 123.470 123.459 0.011 RESID 73 (A): HA 4.161 4.161 3.980 0.181 RESID 73 (A): C 180.980 180.980 179.913 1.067 RESID 73 (A): CA 55.750 55.750 55.239 0.511 RESID 73 (A): CB 18.480 18.480 18.409 0.071 RESID 73 (A): H 7.649 7.649 8.227 -0.578 RESID 74 (I): N 118.760 118.760 118.567 0.193 RESID 74 (I): HA 3.294 3.294 3.698 -0.404 RESID 74 (I): C 179.130 179.130 177.958 1.172 RESID 74 (I): CA 63.890 63.890 65.141 -1.252 RESID 74 (I): H 7.796 7.796 8.479 -0.683 RESID 75 (A): N 127.070 127.070 122.418 4.652 RESID 75 (A): HA 3.838 3.838 4.107 -0.269 RESID 75 (A): C 178.840 178.840 179.192 -0.352 RESID 75 (A): CA 56.020 56.020 55.265 0.755 RESID 75 (A): CB 19.090 19.090 18.076 1.014 RESID 75 (A): H 8.895 8.895 7.988 0.907 RESID 76 (K): N 120.200 120.200 119.014 1.186 RESID 76 (K): HA 2.765 2.765 3.323 -0.558 RESID 76 (K): C 179.440 179.440 178.660 0.780 RESID 76 (K): CA 60.250 60.250 58.917 1.333 RESID 76 (K): CB 32.530 32.530 31.814 0.716 RESID 76 (K): H 8.150 8.150 8.013 0.137 RESID 77 (E): N 118.400 118.400 118.176 0.224 RESID 77 (E): HA 4.310 4.310 4.192 0.118 RESID 77 (E): C 178.960 178.960 179.003 -0.043 RESID 77 (E): CA 58.220 58.220 58.714 -0.494 RESID 77 (E): H 7.547 7.547 7.850 -0.303 RESID 78 (F): N 118.020 118.020 120.286 -2.266 RESID 78 (F): HA 4.171 4.171 4.445 -0.274 RESID 78 (F): C 175.570 175.570 176.873 -1.303 RESID 78 (F): H 8.460 8.460 8.308 0.152 RESID 79 (H): N 122.700 122.700 121.188 1.512 RESID 79 (H): HA 4.131 4.131 4.110 0.021 RESID 79 (H): CA 61.720 61.720 60.428 1.292 RESID 79 (H): H 8.349 8.349 8.473 -0.124 RESID 80 (K): N 120.920 120.920 118.490 2.430 RESID 80 (K): HA 4.146 4.146 4.068 0.078 RESID 80 (K): C 179.530 179.530 178.493 1.037 RESID 80 (K): CA 60.480 60.480 58.825 1.655 RESID 80 (K): CB 31.070 31.070 32.047 -0.977 RESID 80 (K): H 8.256 8.256 8.362 -0.106 RESID 81 (L): N 120.720 120.720 121.477 -0.757 RESID 81 (L): HA 3.949 3.949 4.067 -0.118 RESID 81 (L): C 177.830 177.830 178.348 -0.518 RESID 81 (L): CA 58.980 58.980 57.572 1.408 RESID 81 (L): CB 41.280 41.280 42.239 -0.959 RESID 81 (L): H 8.337 8.337 7.401 0.936 RESID 82 (K): N 120.620 120.620 117.958 2.662 RESID 82 (K): C 177.190 177.190 178.419 -1.229 RESID 82 (K): CA 60.890 60.890 59.004 1.886 RESID 82 (K): CB 35.030 35.030 31.738 3.292 RESID 82 (K): H 8.349 8.349 8.131 0.218 RESID 83 (S): N 113.010 113.010 114.279 -1.269 RESID 83 (S): HA 3.959 3.959 4.199 -0.240 RESID 83 (S): C 175.150 175.150 175.727 -0.577 RESID 83 (S): CA 60.920 60.920 61.002 -0.082 RESID 83 (S): CB 63.390 63.390 63.309 0.081 RESID 83 (S): H 8.335 8.335 8.356 -0.021 RESID 84 (V): N 120.960 120.960 115.939 5.021 RESID 84 (V): HA 3.851 3.851 4.102 -0.251 RESID 84 (V): C 178.670 178.670 176.624 2.046 RESID 84 (V): CA 65.280 65.280 63.825 1.455 RESID 84 (V): H 7.762 7.762 7.398 0.364 RESID 85 (L): N 118.800 118.800 119.199 -0.399 RESID 85 (L): HA 4.038 4.038 4.560 -0.522 RESID 85 (L): C 177.110 177.110 176.417 0.693 RESID 85 (L): CA 58.480 58.480 55.903 2.577 RESID 85 (L): CB 45.770 45.770 43.407 2.363 RESID 85 (L): H 8.195 8.195 7.151 1.044 RESID 86 (C): N 115.230 115.230 118.162 -2.932 RESID 86 (C): HA 5.066 5.066 5.246 -0.180 RESID 86 (C): C 174.420 174.420 174.081 0.339 RESID 86 (C): CA 58.950 58.950 57.473 1.477 RESID 86 (C): CB 30.140 30.140 28.920 1.220 RESID 86 (C): H 8.461 8.461 8.480 -0.019 RESID 87 (T): N 116.950 116.950 118.262 -1.312 RESID 87 (T): HA 3.916 3.916 4.409 -0.493 RESID 87 (T): C 175.890 175.890 175.564 0.326 RESID 87 (T): CA 62.800 62.800 62.692 0.108 RESID 87 (T): CB 69.470 69.470 69.405 0.065 RESID 87 (T): H 8.118 8.118 8.622 -0.504 RESID 88 (G): N 111.400 111.400 114.361 -2.961 RESID 88 (G): C 174.280 174.280 173.931 0.349 RESID 88 (G): CA 46.500 46.500 45.013 1.487 RESID 88 (G): H 8.699 8.699 8.588 0.111 RESID 89 (V): N 121.000 121.000 121.098 -0.098 RESID 89 (V): HA 4.108 4.108 4.137 -0.029 RESID 89 (V): C 175.190 175.190 175.062 0.128 RESID 89 (V): CA 61.690 61.690 61.548 0.142 RESID 89 (V): CB 33.530 33.530 32.467 1.063 RESID 89 (V): H 7.719 7.719 7.523 0.196 RESID 90 (N): N 127.350 127.350 125.402 1.948 RESID 90 (N): HA 4.699 4.699 4.780 -0.081 RESID 90 (N): C 175.920 175.920 175.609 0.311 RESID 90 (N): CA 53.480 53.480 53.047 0.433 RESID 90 (N): CB 39.140 39.140 39.482 -0.342 RESID 90 (N): H 8.694 8.694 8.640 0.054 RESID 91 (E): N 125.380 125.380 121.032 4.348 RESID 91 (E): HA 4.005 4.005 4.088 -0.083 RESID 91 (E): C 177.050 177.050 175.993 1.057 RESID 91 (E): CA 60.190 60.190 57.500 2.690 RESID 91 (E): H 8.954 8.954 8.773 0.181 RESID 92 (T): N 115.220 115.220 112.792 2.428 RESID 92 (T): HA 3.997 3.997 4.912 -0.915 RESID 92 (T): H 8.242 8.242 8.192 0.050 RESID 93 (P): HA 4.536 4.536 4.632 -0.096 RESID 93 (P): C 175.490 175.490 176.064 -0.574 RESID 93 (P): CA 62.030 62.030 61.554 0.476 RESID 93 (P): CB 32.660 32.660 33.308 -0.648 RESID 94 (A): N 121.640 121.640 122.538 -0.898 RESID 94 (A): HA 3.806 3.806 4.334 -0.528 RESID 94 (A): C 177.410 177.410 177.304 0.106 RESID 94 (A): CA 54.370 54.370 52.498 1.872 RESID 94 (A): CB 19.000 19.000 19.425 -0.425 RESID 94 (A): H 8.323 8.323 8.493 -0.170 RESID 95 (H): N 113.670 113.670 119.106 -5.436 RESID 95 (H): HA 4.699 4.699 4.584 0.115 RESID 95 (H): C 171.290 171.290 173.046 -1.756 RESID 95 (H): CA 54.460 54.460 55.322 -0.862 RESID 95 (H): CB 31.320 31.320 29.466 1.854 RESID 95 (H): H 7.577 7.577 7.922 -0.345 RESID 96 (V): N 117.190 117.190 122.943 -5.753 RESID 96 (V): HA 4.123 4.123 4.691 -0.568 RESID 96 (V): C 176.040 176.040 175.167 0.873 RESID 96 (V): CA 60.450 60.450 59.669 0.781 RESID 96 (V): CB 34.480 34.480 33.899 0.581 RESID 96 (V): H 7.685 7.685 7.686 -0.001 RESID 97 (A): N 131.340 131.340 129.335 2.005 RESID 97 (A): HA 4.276 4.276 4.408 -0.132 RESID 97 (A): C 176.900 176.900 175.986 0.914 RESID 97 (A): CA 52.920 52.920 52.215 0.705 RESID 97 (A): CB 20.820 20.820 20.279 0.541 RESID 97 (A): H 8.716 8.716 7.877 0.839 RESID 98 (N): N 114.170 114.170 118.320 -4.150 RESID 98 (N): HA 4.807 4.807 4.809 -0.002 RESID 98 (N): C 174.340 174.340 174.545 -0.205 RESID 98 (N): CA 52.190 52.190 53.546 -1.356 RESID 98 (N): CB 38.980 38.980 39.660 -0.680 RESID 98 (N): H 7.940 7.940 8.748 -0.808 RESID 99 (R): N 116.590 116.590 118.985 -2.395 RESID 99 (R): HA 4.906 4.906 4.529 0.377 RESID 99 (R): C 174.680 174.680 174.834 -0.154 RESID 99 (R): CA 53.520 53.520 54.075 -0.555 RESID 99 (R): CB 29.430 29.430 31.909 -2.479 RESID 99 (R): H 7.399 7.399 7.959 -0.560 RESID 100 (V): N 120.070 120.070 123.831 -3.761 RESID 100 (V): HA 4.327 4.327 4.526 -0.199 RESID 100 (V): C 173.720 173.720 175.474 -1.754 RESID 100 (V): CA 61.390 61.390 61.094 0.296 RESID 100 (V): CB 29.110 29.110 34.467 -5.357 RESID 100 (V): H 9.373 9.373 8.686 0.687 RESID 101 (S): N 125.790 125.790 124.533 1.257 RESID 101 (S): HA 2.919 2.919 4.758 -1.839 RESID 101 (S): CA 57.280 57.280 57.401 -0.121 RESID 101 (S): H 8.973 8.973 9.017 -0.044 RESID 102 (P): C 178.090 178.090 178.566 -0.476 RESID 102 (P): CA 66.350 66.350 65.830 0.520 RESID 102 (P): CB 31.800 31.800 31.867 -0.067 RESID 103 (G): N 102.700 102.700 106.205 -3.505 RESID 103 (G): C 177.150 177.150 175.661 1.489 RESID 103 (G): CA 47.060 47.060 46.679 0.381 RESID 103 (G): H 8.323 8.323 8.638 -0.315 RESID 104 (D): N 122.030 122.030 122.517 -0.487 RESID 104 (D): HA 4.561 4.561 4.384 0.177 RESID 104 (D): C 178.220 178.220 177.951 0.269 RESID 104 (D): CA 57.240 57.240 57.747 -0.507 RESID 104 (D): CB 40.480 40.480 40.160 0.320 RESID 104 (D): H 7.441 7.441 7.926 -0.485 RESID 105 (A): N 123.060 123.060 122.889 0.171 RESID 105 (A): HA 3.822 3.822 4.186 -0.364 RESID 105 (A): C 178.600 178.600 179.683 -1.083 RESID 105 (A): CA 55.960 55.960 55.355 0.605 RESID 105 (A): CB 19.240 19.240 18.416 0.824 RESID 105 (A): H 8.679 8.679 8.343 0.336 RESID 106 (I): N 115.380 115.380 118.154 -2.774 RESID 106 (I): HA 3.677 3.677 3.905 -0.228 RESID 106 (I): C 177.980 177.980 178.558 -0.578 RESID 106 (I): CA 64.510 64.510 63.511 0.999 RESID 106 (I): CB 36.770 36.770 36.437 0.333 RESID 106 (I): H 7.525 7.525 7.756 -0.231 RESID 107 (S): N 114.190 114.190 115.855 -1.665 RESID 107 (S): HA 4.211 4.211 4.141 0.070 RESID 107 (S): C 176.550 176.550 176.715 -0.165 RESID 107 (S): CA 63.310 63.310 61.828 1.482 RESID 107 (S): CB 63.860 63.860 63.222 0.638 RESID 107 (S): H 7.823 7.823 7.709 0.114 RESID 108 (M): N 121.050 121.050 122.694 -1.644 RESID 108 (M): HA 4.034 4.034 4.481 -0.447 RESID 108 (M): C 174.960 174.960 178.068 -3.108 RESID 108 (M): CA 60.880 60.880 57.860 3.020 RESID 108 (M): H 9.214 9.214 8.409 0.805 RESID 109 (L): N 117.910 117.910 119.908 -1.998 RESID 109 (L): HA 3.839 3.839 4.015 -0.176 RESID 109 (L): C 178.280 178.280 179.192 -0.912 RESID 109 (L): CA 58.950 58.950 58.593 0.357 RESID 109 (L): H 7.973 7.973 8.812 -0.839 RESID 110 (Y): N 115.370 115.370 119.945 -4.575 RESID 110 (Y): HA 4.155 4.155 4.472 -0.317 RESID 110 (Y): C 178.640 178.640 178.723 -0.083 RESID 110 (Y): CA 61.950 61.950 61.449 0.501 RESID 110 (Y): CB 38.900 38.900 38.620 0.280 RESID 110 (Y): H 7.288 7.288 7.967 -0.679 RESID 111 (V): N 120.060 120.060 120.214 -0.154 RESID 111 (V): HA 3.593 3.593 3.709 -0.116 RESID 111 (V): C 178.350 178.350 177.905 0.445 RESID 111 (V): CA 66.520 66.520 66.217 0.303 RESID 111 (V): CB 32.270 32.270 31.480 0.790 RESID 111 (V): H 8.456 8.456 8.448 0.008 RESID 112 (L): N 118.770 118.770 120.792 -2.022 RESID 112 (L): HA 4.059 4.059 3.835 0.224 RESID 112 (L): C 178.730 178.730 178.496 0.234 RESID 112 (L): CA 58.610 58.610 58.596 0.014 RESID 112 (L): CB 40.560 40.560 41.730 -1.170 RESID 112 (L): H 8.758 8.758 8.857 -0.099 RESID 113 (S): N 114.190 114.190 113.247 0.943 RESID 113 (S): HA 4.299 4.299 4.172 0.127 RESID 113 (S): C 176.870 176.870 176.439 0.431 RESID 113 (S): CA 62.330 62.330 61.455 0.875 RESID 113 (S): CB 63.070 63.070 62.855 0.215 RESID 113 (S): H 7.437 7.437 7.832 -0.395 RESID 114 (I): N 123.670 123.670 123.320 0.350 RESID 114 (I): HA 3.950 3.950 4.068 -0.118 RESID 114 (I): C 178.540 178.540 176.952 1.588 RESID 114 (I): CA 64.430 64.430 63.421 1.009 RESID 114 (I): CB 38.430 38.430 38.201 0.229 RESID 114 (I): H 7.482 7.482 7.383 0.099 RESID 115 (T): N 119.290 119.290 117.751 1.539 RESID 115 (T): HA 3.925 3.925 4.038 -0.113 RESID 115 (T): C 177.240 177.240 176.299 0.941 RESID 115 (T): CA 67.550 67.550 67.854 -0.304 RESID 115 (T): CB 68.280 68.280 68.460 -0.180 RESID 115 (T): H 9.013 9.013 8.693 0.320 RESID 116 (H): N 119.810 119.810 120.524 -0.714 RESID 116 (H): HA 3.936 3.936 4.352 -0.416 RESID 116 (H): C 178.130 178.130 176.938 1.192 RESID 116 (H): CA 62.540 62.540 60.095 2.445 RESID 116 (H): CB 31.640 31.640 30.329 1.311 RESID 116 (H): H 8.942 8.942 8.239 0.703 RESID 117 (R): N 121.200 121.200 119.697 1.503 RESID 117 (R): HA 4.114 4.114 4.050 0.064 RESID 117 (R): C 179.800 179.800 178.351 1.449 RESID 117 (R): CA 60.230 60.230 59.709 0.521 RESID 117 (R): CB 30.610 30.610 30.190 0.420 RESID 117 (R): H 7.455 7.455 7.677 -0.222 RESID 118 (E): N 119.840 119.840 120.332 -0.492 RESID 118 (E): HA 4.472 4.472 4.227 0.245 RESID 118 (E): C 180.390 180.390 179.157 1.233 RESID 118 (E): CA 59.340 59.340 59.325 0.015 RESID 118 (E): CB 31.400 31.400 29.322 2.078 RESID 118 (E): H 8.416 8.416 8.373 0.043 RESID 119 (L): N 119.370 119.370 121.112 -1.742 RESID 119 (L): HA 4.123 4.123 4.023 0.100 RESID 119 (L): C 178.920 178.920 179.200 -0.280 RESID 119 (L): CA 57.450 57.450 57.758 -0.308 RESID 119 (L): CB 42.380 42.380 41.579 0.801 RESID 119 (L): H 9.099 9.099 8.648 0.451 RESID 120 (S): N 117.210 117.210 114.662 2.548 RESID 120 (S): HA 3.967 3.967 3.956 0.011 RESID 120 (S): C 176.280 176.280 176.509 -0.229 RESID 120 (S): CA 63.140 63.140 61.797 1.343 RESID 120 (S): CB 62.600 62.600 62.840 -0.240 RESID 120 (S): H 8.267 8.267 8.508 -0.240 RESID 121 (S): N 118.370 118.370 118.427 -0.057 RESID 121 (S): HA 4.296 4.296 4.172 0.124 RESID 121 (S): C 177.070 177.070 176.208 0.862 RESID 121 (S): CA 61.990 61.990 62.039 -0.049 RESID 121 (S): CB 62.990 62.990 63.199 -0.209 RESID 121 (S): H 7.787 7.787 8.055 -0.268 RESID 122 (L): N 123.680 123.680 123.709 -0.029 RESID 122 (L): HA 3.182 3.182 3.022 0.160 RESID 122 (L): C 176.810 176.810 177.338 -0.528 RESID 122 (L): CA 57.710 57.710 57.980 -0.270 RESID 122 (L): H 7.920 7.920 8.528 -0.608 RESID 123 (K): N 119.980 119.980 119.152 0.828 RESID 123 (K): HA 3.602 3.602 3.705 -0.103 RESID 123 (K): C 178.330 178.330 178.656 -0.326 RESID 123 (K): CA 60.490 60.490 59.051 1.439 RESID 123 (K): CB 32.270 32.270 31.576 0.694 RESID 123 (K): H 8.237 8.237 8.222 0.015 RESID 124 (N): N 116.180 116.180 117.226 -1.046 RESID 124 (N): HA 4.335 4.335 4.291 0.044 RESID 124 (N): C 177.770 177.770 177.562 0.208 RESID 124 (N): CA 56.260 56.260 56.437 -0.177 RESID 124 (N): CB 38.270 38.270 38.438 -0.168 RESID 124 (N): H 7.324 7.324 8.133 -0.809 RESID 125 (K): N 122.150 122.150 119.663 2.487 RESID 125 (K): HA 3.350 3.350 3.605 -0.255 RESID 125 (K): C 177.200 177.200 177.870 -0.670 RESID 125 (K): CA 56.940 56.940 58.391 -1.451 RESID 125 (K): CB 29.510 29.510 31.855 -2.345 RESID 125 (K): H 7.732 7.732 7.144 0.588 RESID 126 (I): N 118.400 118.400 120.568 -2.168 RESID 126 (I): HA 3.566 3.566 3.125 0.441 RESID 126 (I): C 177.540 177.540 177.889 -0.349 RESID 126 (I): CA 66.310 66.310 63.942 2.368 RESID 126 (I): CB 37.800 37.800 36.725 1.075 RESID 126 (I): H 8.116 8.116 8.125 -0.009 RESID 127 (D): N 117.970 117.970 118.009 -0.039 RESID 127 (D): HA 4.296 4.296 4.328 -0.032 RESID 127 (D): C 178.620 178.620 177.678 0.942 RESID 127 (D): CA 58.100 58.100 56.875 1.225 RESID 127 (D): CB 40.640 40.640 40.940 -0.300 RESID 127 (D): H 7.191 7.191 8.145 -0.954 RESID 128 (E): N 119.560 119.560 119.972 -0.412 RESID 128 (E): HA 3.935 3.935 4.121 -0.186 RESID 128 (E): C 180.480 180.480 179.119 1.361 RESID 128 (E): CA 59.640 59.640 58.780 0.860 RESID 128 (E): CB 29.740 29.740 29.941 -0.201 RESID 128 (E): H 7.245 7.245 7.146 0.099 RESID 129 (W): N 123.190 123.190 119.502 3.688 RESID 129 (W): HA 4.580 4.580 4.541 0.039 RESID 129 (W): C 179.350 179.350 177.766 1.584 RESID 129 (W): CA 58.610 58.610 57.014 1.596 RESID 129 (W): CB 29.980 29.980 28.454 1.526 RESID 129 (W): H 8.934 8.934 8.119 0.815 RESID 130 (K): N 118.150 118.150 120.946 -2.796 RESID 130 (K): HA 4.080 4.080 4.286 -0.206 RESID 130 (K): C 177.430 177.430 178.043 -0.613 RESID 130 (K): CA 59.080 59.080 58.849 0.231 RESID 130 (K): CB 33.380 33.380 32.229 1.151 RESID 130 (K): H 8.694 8.694 7.666 1.028 RESID 131 (K): N 116.980 116.980 116.276 0.704 RESID 131 (K): HA 4.200 4.200 4.299 -0.099 RESID 131 (K): C 177.070 177.070 176.913 0.157 RESID 131 (K): CA 57.370 57.370 56.062 1.308 RESID 131 (K): CB 33.300 33.300 32.951 0.349 RESID 131 (K): H 7.432 7.432 7.554 -0.122 RESID 132 (V): N 120.920 120.920 122.065 -1.145 RESID 132 (V): HA 3.828 3.828 3.964 -0.136 RESID 132 (V): C 176.230 176.230 175.017 1.213 RESID 132 (V): CA 64.850 64.850 63.036 1.813 RESID 132 (V): CB 31.480 31.480 31.078 0.402 RESID 132 (V): H 7.242 7.242 7.408 -0.166 RESID 133 (K): N 128.310 128.310 127.813 0.497 RESID 133 (K): HA 4.469 4.469 4.566 -0.097 RESID 133 (K): C 175.720 175.720 175.720 0.000 RESID 133 (K): CA 55.360 55.360 54.290 1.070 RESID 133 (K): CB 34.720 34.720 33.734 0.986 RESID 133 (K): H 8.297 8.297 8.042 0.255 RESID 134 (A): N 123.150 123.150 123.714 -0.564 RESID 134 (A): HA 4.317 4.317 4.851 -0.534 RESID 134 (A): C 178.010 178.010 177.264 0.746 RESID 134 (A): CA 52.450 52.450 52.305 0.145 RESID 134 (A): CB 19.480 19.480 18.280 1.200 RESID 134 (A): H 8.215 8.215 8.349 -0.134 RESID 135 (S): N 114.370 114.370 120.494 -6.124 RESID 135 (S): HA 4.698 4.698 4.629 0.069 RESID 135 (S): C 175.360 175.360 175.653 -0.293 RESID 135 (S): CA 57.670 57.670 56.991 0.679 RESID 135 (S): CB 65.200 65.200 64.882 0.318 RESID 135 (S): H 8.192 8.192 8.460 -0.268 RESID 136 (E): N 122.860 122.860 122.794 0.066 RESID 136 (E): C 176.560 176.560 176.167 0.393 RESID 136 (E): CA 58.390 58.390 58.589 -0.199 RESID 136 (E): CB 29.580 29.580 28.612 0.968 RESID 136 (E): H 8.856 8.856 8.877 -0.021 RESID 137 (D): N 118.310 118.310 117.508 0.802 RESID 137 (D): HA 4.525 4.525 4.537 -0.012 RESID 137 (D): C 176.900 176.900 177.245 -0.345 RESID 137 (D): CA 54.290 54.290 53.794 0.496 RESID 137 (D): CB 40.480 40.480 40.563 -0.083 RESID 137 (D): H 8.138 8.138 7.837 0.301 RESID 138 (G): N 108.170 108.170 109.566 -1.396 RESID 138 (G): C 174.940 174.940 173.975 0.965 RESID 138 (G): CA 45.560 45.560 44.711 0.849 RESID 138 (G): H 8.027 8.027 7.955 0.072 RESID 139 (T): N 117.720 117.720 119.271 -1.551 RESID 139 (T): HA 4.135 4.135 4.203 -0.068 RESID 139 (T): C 174.380 174.380 173.531 0.849 RESID 139 (T): CA 64.600 64.600 63.444 1.156 RESID 139 (T): CB 69.550 69.550 68.993 0.558 RESID 139 (T): H 8.009 8.009 7.884 0.125 RESID 140 (K): N 125.620 125.620 127.331 -1.711 RESID 140 (K): HA 4.642 4.642 4.298 0.344 RESID 140 (K): C 177.190 177.190 175.847 1.343 RESID 140 (K): CA 55.230 55.230 55.139 0.091 RESID 140 (K): CB 35.030 35.030 33.959 1.071 RESID 140 (K): H 8.477 8.477 8.224 0.253 RESID 141 (V): N 116.850 116.850 119.866 -3.016 RESID 141 (V): HA 3.924 3.924 4.467 -0.543 RESID 141 (V): C 175.620 175.620 176.472 -0.852 RESID 141 (V): CA 62.590 62.590 61.011 1.579 RESID 141 (V): H 7.985 7.985 8.127 -0.142 RESID 142 (I): N 123.310 123.310 124.786 -1.476 RESID 142 (I): HA 3.865 3.865 4.329 -0.464 RESID 142 (I): C 175.660 175.660 175.692 -0.032 RESID 142 (I): CA 62.330 62.330 59.584 2.746 RESID 142 (I): H 8.395 8.395 8.411 -0.016 RESID 143 (Q): N 126.470 126.470 124.938 1.532 RESID 143 (Q): HA 4.395 4.395 4.576 -0.181 RESID 143 (Q): C 176.640 176.640 175.569 1.071 RESID 143 (Q): CA 57.280 57.280 55.493 1.787 RESID 143 (Q): CB 31.010 31.010 30.800 0.210 RESID 143 (Q): H 9.309 9.309 9.208 0.101 RESID 144 (N): N 112.670 112.670 118.762 -6.092 RESID 144 (N): HA 4.832 4.832 5.254 -0.422 RESID 144 (N): C 174.980 174.980 174.626 0.354 RESID 144 (N): CA 52.450 52.450 51.671 0.779 RESID 144 (N): CB 40.720 40.720 41.525 -0.805 RESID 144 (N): H 7.606 7.606 8.772 -1.166 RESID 145 (I): N 109.260 109.260 121.995 -12.735 RESID 145 (I): HA 3.993 3.993 3.730 0.263 RESID 145 (I): C 175.850 175.850 174.999 0.851 RESID 145 (I): CA 64.080 64.080 62.772 1.308 RESID 145 (I): CB 35.110 35.110 38.186 -3.076 RESID 145 (I): H 7.717 7.717 8.369 -0.652 RESID 146 (K): N 118.050 118.050 117.210 0.840 RESID 146 (K): HA 3.994 3.994 4.164 -0.170 RESID 146 (K): C 176.360 176.360 176.515 -0.155 RESID 146 (K): CA 57.150 57.150 55.516 1.634 RESID 146 (K): CB 31.010 31.010 31.898 -0.888 RESID 146 (K): H 8.012 8.012 7.859 0.153 RESID 147 (D): N 122.790 122.790 121.942 0.848 RESID 147 (D): HA 4.306 4.306 4.765 -0.459 RESID 147 (D): C 176.450 176.450 176.682 -0.232 RESID 147 (D): CA 55.230 55.230 54.136 1.094 RESID 147 (D): CB 44.120 44.120 42.608 1.512 RESID 147 (D): H 7.182 7.182 7.302 -0.120 RESID 148 (D): N 128.410 128.410 122.253 6.157 RESID 148 (D): HA 4.451 4.451 4.200 0.251 RESID 148 (D): C 177.980 177.980 177.557 0.423 RESID 148 (D): CA 57.750 57.750 58.663 -0.913 RESID 148 (D): CB 41.120 41.120 40.706 0.413 RESID 148 (D): H 8.927 8.927 8.826 0.101 RESID 149 (R): N 117.420 117.420 115.361 2.059 RESID 149 (R): HA 4.162 4.162 4.115 0.047 RESID 149 (R): C 177.710 177.710 177.422 0.288 RESID 149 (R): CA 58.690 58.690 57.443 1.247 RESID 149 (R): H 9.733 9.733 8.201 1.532 RESID 150 (T): N 107.520 107.520 116.500 -8.980 RESID 150 (T): HA 4.094 4.094 3.844 0.250 RESID 150 (T): C 177.170 177.170 176.319 0.851 RESID 150 (T): CA 62.160 62.160 65.909 -3.749 RESID 150 (T): CB 69.940 69.940 68.062 1.878 RESID 150 (T): H 7.688 7.688 7.177 0.511 RESID 151 (N): N 121.660 121.660 121.399 0.261 RESID 151 (N): HA 4.522 4.522 4.406 0.116 RESID 151 (N): C 177.520 177.520 177.570 -0.050 RESID 151 (N): CA 57.620 57.620 57.289 0.331 RESID 151 (N): CB 38.350 38.350 38.425 -0.076 RESID 151 (N): H 8.717 8.717 8.505 0.212 RESID 152 (T): N 112.410 112.410 116.688 -4.278 RESID 152 (T): HA 3.988 3.988 4.039 -0.051 RESID 152 (T): C 177.340 177.340 176.079 1.261 RESID 152 (T): CA 65.410 65.410 67.203 -1.793 RESID 152 (T): CB 68.280 68.280 68.547 -0.267 RESID 152 (T): H 7.823 7.823 8.046 -0.223 RESID 153 (W): N 124.340 124.340 123.354 0.986 RESID 153 (W): HA 4.267 4.267 4.525 -0.258 RESID 153 (W): CA 63.010 63.010 61.033 1.977 RESID 153 (W): H 8.072 8.072 7.657 0.415 RESID 154 (F): N 118.820 118.820 118.764 0.056 RESID 154 (F): HA 4.238 4.238 3.858 0.380 RESID 154 (F): C 178.960 178.960 178.031 0.929 RESID 154 (F): CA 64.680 64.680 62.157 2.523 RESID 154 (F): H 7.802 7.802 8.572 -0.770 RESID 155 (V): N 124.010 124.010 116.218 7.792 RESID 155 (V): HA 4.605 4.605 4.313 0.292 RESID 155 (V): C 180.440 180.440 178.738 1.702 RESID 155 (V): CA 66.270 66.270 65.426 0.844 RESID 155 (V): H 8.699 8.699 8.779 -0.080 RESID 156 (A): N 121.800 121.800 122.432 -0.632 RESID 156 (A): HA 4.156 4.156 4.138 0.018 RESID 156 (A): C 178.070 178.070 178.747 -0.677 RESID 156 (A): CA 54.200 54.200 54.560 -0.360 RESID 156 (A): CB 18.210 18.210 18.574 -0.364 RESID 156 (A): H 7.984 7.984 7.835 0.149 RESID 157 (H): N 113.440 113.440 113.690 -0.250 RESID 157 (H): HA 4.685 4.685 4.457 0.228 RESID 157 (H): C 173.010 173.010 175.185 -2.175 RESID 157 (H): CA 56.900 56.900 56.663 0.237 RESID 157 (H): CB 28.210 28.210 30.516 -2.306 RESID 157 (H): H 7.391 7.391 7.847 -0.456 RESID 158 (G): N 104.180 104.180 106.115 -1.935 RESID 158 (G): C 174.420 174.420 174.207 0.213 RESID 158 (G): CA 46.030 46.030 44.856 1.174 RESID 158 (G): H 7.648 7.648 7.648 -0.000 RESID 159 (F): N 118.540 118.540 123.414 -4.874 RESID 159 (F): HA 4.599 4.599 4.557 0.042 RESID 159 (F): C 175.080 175.080 175.305 -0.225 RESID 159 (F): CA 57.750 57.750 57.931 -0.181 RESID 159 (F): CB 40.400 40.400 38.748 1.652 RESID 159 (F): H 8.313 8.313 8.420 -0.107 RESID 160 (K): N 120.730 120.730 124.574 -3.844 RESID 160 (K): HA 4.686 4.686 4.579 0.107 RESID 160 (K): C 178.230 178.230 177.187 1.043 RESID 160 (K): CA 55.060 55.060 56.049 -0.989 RESID 160 (K): CB 33.530 33.530 33.673 -0.143 RESID 160 (K): H 9.017 9.017 8.423 0.594 RESID 161 (V): N 124.990 124.990 122.728 2.262 RESID 161 (V): HA 3.468 3.468 3.802 -0.334 RESID 161 (V): C 178.090 178.090 176.626 1.464 RESID 161 (V): CA 67.460 67.460 64.973 2.487 RESID 161 (V): CB 31.320 31.320 31.906 -0.586 RESID 161 (V): H 8.701 8.701 8.787 -0.086 RESID 162 (A): N 118.140 118.140 119.555 -1.415 RESID 162 (A): HA 4.194 4.194 4.251 -0.057 RESID 162 (A): C 178.640 178.640 178.466 0.174 RESID 162 (A): CA 54.250 54.250 53.663 0.587 RESID 162 (A): CB 19.160 19.160 18.907 0.253 RESID 162 (A): H 8.482 8.482 7.794 0.688 RESID 163 (E): N 115.120 115.120 116.392 -1.272 RESID 163 (E): HA 4.454 4.454 4.500 -0.046 RESID 163 (E): C 176.110 176.110 176.608 -0.498 RESID 163 (E): CA 55.570 55.570 56.842 -1.272 RESID 163 (E): CB 30.690 30.690 31.001 -0.311 RESID 163 (E): H 7.622 7.622 7.822 -0.200 RESID 164 (L): N 121.040 121.040 118.100 2.940 RESID 164 (L): HA 5.020 5.020 4.853 0.167 RESID 164 (L): C 177.940 177.940 176.608 1.332 RESID 164 (L): CA 54.160 54.160 54.639 -0.479 RESID 164 (L): CB 42.850 42.850 42.552 0.298 RESID 164 (L): H 7.340 7.340 7.509 -0.169 RESID 165 (N): N 120.320 120.320 120.276 0.044 RESID 165 (N): HA 4.587 4.587 4.827 -0.240 RESID 165 (N): C 176.750 176.750 174.247 2.503 RESID 165 (N): CA 52.190 52.190 51.636 0.554 RESID 165 (N): CB 39.690 39.690 41.557 -1.867 RESID 165 (N): H 8.419 8.419 8.872 -0.453 RESID 166 (D): N 120.010 120.010 121.799 -1.789 RESID 166 (D): HA 4.435 4.435 4.601 -0.166 RESID 166 (D): C 175.620 175.620 174.268 1.352 RESID 166 (D): CA 53.350 53.350 53.382 -0.032 RESID 166 (D): CB 38.900 38.900 41.712 -2.812 RESID 166 (D): H 8.299 8.299 8.413 -0.114 RESID 167 (V): N 121.580 121.580 115.452 6.128 RESID 167 (V): HA 4.220 4.220 4.525 -0.305 RESID 167 (V): C 175.530 175.530 175.053 0.477 RESID 167 (V): CA 61.520 61.520 59.295 2.225 RESID 167 (V): CB 33.930 33.930 34.629 -0.699 RESID 167 (V): H 7.361 7.361 7.955 -0.594 RESID 168 (T): N 116.400 116.400 113.686 2.714 RESID 168 (T): HA 4.816 4.816 4.544 0.272 RESID 168 (T): C 175.570 175.570 176.057 -0.487 RESID 168 (T): CA 61.430 61.430 61.848 -0.418 RESID 168 (T): CB 70.970 70.970 69.334 1.636 RESID 168 (T): H 8.142 8.142 8.297 -0.155 RESID 169 (L): N 118.800 118.800 124.597 -5.797 RESID 169 (L): HA 3.944 3.944 4.128 -0.184 RESID 169 (L): C 179.070 179.070 178.177 0.893 RESID 169 (L): CA 58.440 58.440 57.615 0.825 RESID 169 (L): CB 41.120 41.120 41.377 -0.257 RESID 169 (L): H 8.237 8.237 8.599 -0.362 RESID 170 (E): N 116.560 116.560 119.191 -2.631 RESID 170 (E): HA 4.010 4.010 3.951 0.059 RESID 170 (E): C 178.900 178.900 178.353 0.547 RESID 170 (E): CA 59.810 59.810 59.827 -0.017 RESID 170 (E): CB 29.510 29.510 28.867 0.642 RESID 170 (E): H 8.474 8.474 8.610 -0.136 RESID 171 (K): N 120.690 120.690 119.428 1.262 RESID 171 (K): HA 4.136 4.136 4.101 0.035 RESID 171 (K): C 178.920 178.920 178.889 0.031 RESID 171 (K): CA 59.080 59.080 58.694 0.386 RESID 171 (K): H 7.684 7.684 7.537 0.147 RESID 172 (L): N 118.480 118.480 120.453 -1.973 RESID 172 (L): HA 3.951 3.951 4.007 -0.056 RESID 172 (L): C 177.940 177.940 177.815 0.125 RESID 172 (L): CA 58.520 58.520 58.095 0.425 RESID 172 (L): CB 41.830 41.830 41.757 0.073 RESID 172 (L): H 8.138 8.138 8.277 -0.139 RESID 173 (A): N 118.900 118.900 120.356 -1.456 RESID 173 (A): HA 3.817 3.817 3.917 -0.100 RESID 173 (A): C 180.050 180.050 179.564 0.486 RESID 173 (A): CA 55.870 55.870 55.156 0.715 RESID 173 (A): CB 18.610 18.610 18.410 0.200 RESID 173 (A): H 8.739 8.739 8.562 0.177 RESID 174 (T): N 113.320 113.320 116.260 -2.940 RESID 174 (T): HA 3.968 3.968 4.001 -0.033 RESID 174 (T): C 176.300 176.300 176.261 0.039 RESID 174 (T): CA 67.080 67.080 67.168 -0.089 RESID 174 (T): CB 69.390 69.390 68.875 0.515 RESID 174 (T): H 7.603 7.603 7.886 -0.283 RESID 175 (V): N 119.380 119.380 122.003 -2.623 RESID 175 (V): HA 3.965 3.965 3.836 0.129 RESID 175 (V): C 177.960 177.960 177.323 0.637 RESID 175 (V): CA 66.010 66.010 65.711 0.299 RESID 175 (V): CB 31.560 31.560 31.855 -0.294 RESID 175 (V): H 7.558 7.558 7.812 -0.254 RESID 176 (V): N 119.720 119.720 119.771 -0.051 RESID 176 (V): HA 3.529 3.529 3.705 -0.176 RESID 176 (V): C 178.030 178.030 177.056 0.974 RESID 176 (V): CA 67.980 67.980 65.986 1.994 RESID 176 (V): CB 31.010 31.010 31.781 -0.771 RESID 176 (V): H 8.583 8.583 8.232 0.351 RESID 177 (N): N 117.380 117.380 118.310 -0.930 RESID 177 (N): HA 4.364 4.364 4.414 -0.050 RESID 177 (N): C 178.070 178.070 177.536 0.534 RESID 177 (N): CA 57.030 57.030 56.476 0.554 RESID 177 (N): CB 38.820 38.820 38.683 0.137 RESID 177 (N): H 8.386 8.386 8.038 0.348 RESID 178 (E): N 118.920 118.920 119.275 -0.355 RESID 178 (E): HA 3.962 3.962 4.127 -0.165 RESID 178 (E): C 177.660 177.660 178.319 -0.659 RESID 178 (E): CA 59.340 59.340 58.524 0.816 RESID 178 (E): CB 29.660 29.660 29.356 0.304 RESID 178 (E): H 7.940 7.940 8.093 -0.153 RESID 179 (L): N 118.680 118.680 120.089 -1.409 RESID 179 (L): HA 4.425 4.425 4.456 -0.031 RESID 179 (L): C 178.540 178.540 179.237 -0.697 RESID 179 (L): CA 58.390 58.390 57.535 0.855 RESID 179 (L): CB 43.170 43.170 42.781 0.389 RESID 179 (L): H 7.505 7.505 7.623 -0.118 RESID 180 (V): N 114.380 114.380 113.132 1.248 RESID 180 (V): HA 3.788 3.788 4.130 -0.342 RESID 180 (V): C 176.770 176.770 177.237 -0.467 RESID 180 (V): CA 66.350 66.350 64.953 1.397 RESID 180 (V): CB 31.950 31.950 31.539 0.411 RESID 180 (V): H 8.500 8.500 8.139 0.361 RESID 181 (S): N 111.600 111.600 114.462 -2.862 RESID 181 (S): HA 4.649 4.649 4.597 0.052 RESID 181 (S): C 172.870 172.870 173.823 -0.953 RESID 181 (S): CA 57.410 57.410 58.224 -0.814 RESID 181 (S): CB 63.940 63.940 63.292 0.648 RESID 181 (S): H 7.719 7.719 8.035 -0.316 RESID 182 (H): N 124.590 124.590 119.162 5.428 RESID 182 (H): HA 4.144 4.144 4.766 -0.622 RESID 182 (H): C 177.890 177.890 176.099 1.791 RESID 182 (H): CA 59.040 59.040 54.496 4.544 RESID 182 (H): CB 31.950 31.950 30.772 1.178 RESID 182 (H): H 7.181 7.181 7.313 -0.132 RESID 183 (K): N 127.600 127.600 122.397 5.203 RESID 183 (K): HA 4.001 4.001 3.940 0.061 RESID 183 (K): C 179.450 179.450 178.437 1.013 RESID 183 (K): CA 60.230 60.230 60.700 -0.470 RESID 183 (K): CB 32.190 32.190 32.237 -0.047 RESID 183 (K): H 8.602 8.602 8.910 -0.308 RESID 184 (D): N 123.690 123.690 119.071 4.619 RESID 184 (D): HA 4.868 4.868 4.584 0.284 RESID 184 (D): C 178.600 178.600 178.217 0.383 RESID 184 (D): CA 58.570 58.570 57.275 1.295 RESID 184 (D): CB 41.510 41.510 41.054 0.456 RESID 184 (D): H 10.904 10.904 8.314 2.590 RESID 185 (M): N 122.140 122.140 119.710 2.430 RESID 185 (M): HA 4.139 4.139 4.122 0.017 RESID 185 (M): C 177.810 177.810 177.920 -0.110 RESID 185 (M): CA 58.480 58.480 57.674 0.806 RESID 185 (M): CB 34.480 34.480 32.008 2.473 RESID 185 (M): H 7.424 7.424 7.484 -0.060 RESID 186 (I): N 119.110 119.110 119.733 -0.623 RESID 186 (I): HA 3.628 3.628 3.468 0.160 RESID 186 (I): C 178.010 178.010 178.000 0.010 RESID 186 (I): CA 64.850 64.850 65.576 -0.726 RESID 186 (I): H 8.262 8.262 8.311 -0.049 RESID 187 (Y): N 119.020 119.020 121.317 -2.297 RESID 187 (Y): HA 4.115 4.115 4.091 0.024 RESID 187 (Y): C 178.810 178.810 177.606 1.204 RESID 187 (Y): CA 62.240 62.240 62.118 0.122 RESID 187 (Y): CB 45.770 45.770 38.685 7.085 RESID 187 (Y): H 7.768 7.768 8.210 -0.442 RESID 188 (I): N 118.750 118.750 119.044 -0.294 RESID 188 (I): HA 3.418 3.418 3.473 -0.055 RESID 188 (I): C 176.920 176.920 177.924 -1.004 RESID 188 (I): CA 65.710 65.710 62.982 2.728 RESID 188 (I): CB 37.800 37.800 36.463 1.337 RESID 188 (I): H 8.217 8.217 8.578 -0.361 RESID 189 (N): N 118.890 118.890 119.451 -0.561 RESID 189 (N): HA 4.306 4.306 4.152 0.153 RESID 189 (N): C 178.600 178.600 176.720 1.880 RESID 189 (N): CA 56.900 56.900 56.934 -0.034 RESID 189 (N): CB 38.190 38.190 38.394 -0.204 RESID 189 (N): H 8.401 8.401 8.504 -0.103 RESID 190 (D): N 119.770 119.770 120.453 -0.683 RESID 190 (D): HA 4.326 4.326 4.334 -0.008 RESID 190 (D): C 178.450 178.450 177.714 0.736 RESID 190 (D): CA 57.670 57.670 57.295 0.374 RESID 190 (D): CB 41.120 41.120 40.833 0.287 RESID 190 (D): H 8.351 8.351 8.211 0.140 RESID 191 (A): N 121.840 121.840 122.436 -0.596 RESID 191 (A): HA 3.943 3.943 3.886 0.057 RESID 191 (A): C 180.120 180.120 179.760 0.360 RESID 191 (A): CA 54.800 54.800 55.022 -0.222 RESID 191 (A): CB 18.530 18.530 18.223 0.307 RESID 191 (A): H 7.883 7.883 7.711 0.172 RESID 192 (M): N 115.660 115.660 117.145 -1.485 RESID 192 (M): HA 4.329 4.329 4.023 0.306 RESID 192 (M): C 178.330 178.330 178.068 0.262 RESID 192 (M): CA 56.470 56.470 57.269 -0.799 RESID 192 (M): H 8.235 8.235 8.313 -0.078 RESID 193 (K): N 120.910 120.910 120.871 0.039 RESID 193 (K): HA 4.034 4.034 3.706 0.328 RESID 193 (K): C 178.200 178.200 178.879 -0.679 RESID 193 (K): CA 59.850 59.850 59.965 -0.115 RESID 193 (K): CB 32.590 32.590 32.203 0.388 RESID 193 (K): H 7.642 7.642 8.253 -0.611 RESID 194 (Q): N 116.010 116.010 117.012 -1.002 RESID 194 (Q): HA 4.190 4.190 3.994 0.196 RESID 194 (Q): C 177.150 177.150 178.266 -1.116 RESID 194 (Q): CA 58.010 58.010 57.911 0.099 RESID 194 (Q): CB 29.190 29.190 27.950 1.240 RESID 194 (Q): H 7.899 7.899 8.253 -0.354 RESID 195 (N): N 117.220 117.220 119.116 -1.896 RESID 195 (N): HA 4.696 4.696 4.108 0.588 RESID 195 (N): C 175.920 175.920 177.219 -1.299 RESID 195 (N): CA 54.970 54.970 55.828 -0.858 RESID 195 (N): H 7.806 7.806 7.945 -0.139 RESID 196 (V): N 119.950 119.950 115.232 4.718 RESID 196 (V): HA 3.704 3.704 3.836 -0.132 RESID 196 (V): CA 65.030 65.030 65.805 -0.775 RESID 196 (V): H 7.987 7.987 8.067 -0.080 RESID 197 (D): N 121.220 121.220 121.277 -0.057 RESID 197 (D): HA 4.487 4.487 4.354 0.133 RESID 197 (D): C 177.240 177.240 178.406 -1.166 RESID 197 (D): CA 56.210 56.210 57.864 -1.654 RESID 197 (D): CB 40.800 40.800 40.968 -0.168 RESID 197 (D): H 8.306 8.306 8.117 0.189 RESID 198 (K): N 118.860 118.860 120.216 -1.356 RESID 198 (K): HA 4.228 4.228 4.096 0.132 RESID 198 (K): C 177.300 177.300 179.429 -2.129 RESID 198 (K): CA 57.540 57.540 59.428 -1.888 RESID 198 (K): CB 33.060 33.060 32.390 0.670 RESID 198 (K): H 7.739 7.739 7.934 -0.195 RESID 199 (W): N 120.960 120.960 120.099 0.861 RESID 199 (W): HA 4.823 4.823 4.631 0.192 RESID 199 (W): C 177.450 177.450 178.943 -1.493 RESID 199 (W): CA 57.800 57.800 58.560 -0.760 RESID 199 (W): CB 30.060 30.060 28.961 1.099 RESID 199 (W): H 7.947 7.947 8.705 -0.758 RESID 200 (T): N 113.940 113.940 115.569 -1.629 RESID 200 (T): HA 4.449 4.449 4.270 0.179 RESID 200 (T): C 175.700 175.700 176.884 -1.184 RESID 200 (T): CA 62.930 62.930 65.861 -2.931 RESID 200 (T): CB 70.730 70.730 68.387 2.343 RESID 200 (T): H 8.231 8.231 8.685 -0.454 RESID 201 (K): N 123.250 123.250 122.097 1.153 RESID 201 (K): HA 3.885 3.885 4.086 -0.201 RESID 201 (K): C 178.170 178.170 178.254 -0.084 RESID 201 (K): CA 59.040 59.040 59.679 -0.639 RESID 201 (K): CB 32.980 32.980 32.449 0.531 RESID 201 (K): H 8.309 8.309 7.753 0.556 RESID 202 (E): N 119.370 119.370 120.026 -0.656 RESID 202 (E): HA 4.078 4.078 4.020 0.058 RESID 202 (E): C 178.770 178.770 178.833 -0.063 RESID 202 (E): CA 59.290 59.290 60.049 -0.759 RESID 202 (E): CB 29.660 29.660 29.794 -0.134 RESID 202 (E): H 8.503 8.503 8.398 0.105 RESID 203 (E): N 121.080 121.080 118.203 2.877 RESID 203 (E): HA 4.075 4.075 4.069 0.006 RESID 203 (E): C 178.320 178.320 179.063 -0.743 RESID 203 (E): CA 59.080 59.080 58.806 0.274 RESID 203 (E): CB 30.060 30.060 28.734 1.326 RESID 203 (E): H 8.108 8.108 8.592 -0.484 RESID 204 (S): N 115.190 115.190 116.796 -1.606 RESID 204 (S): HA 4.060 4.060 4.097 -0.037 RESID 204 (S): C 176.710 176.710 176.380 0.330 RESID 204 (S): CA 61.730 61.730 62.036 -0.306 RESID 204 (S): CB 64.490 64.490 62.855 1.635 RESID 204 (S): H 8.190 8.190 7.963 0.227 RESID 205 (E): N 122.020 122.020 120.873 1.147 RESID 205 (E): HA 4.070 4.070 4.128 -0.058 RESID 205 (E): C 178.430 178.430 179.541 -1.111 RESID 205 (E): CA 58.570 58.570 58.613 -0.043 RESID 205 (E): CB 29.660 29.660 28.988 0.671 RESID 205 (E): H 8.032 8.032 8.251 -0.219 RESID 206 (R): N 120.800 120.800 120.086 0.714 RESID 206 (R): HA 4.032 4.032 4.153 -0.121 RESID 206 (R): C 178.490 178.490 179.116 -0.626 RESID 206 (R): CA 59.160 59.160 59.289 -0.129 RESID 206 (R): CB 30.690 30.690 30.406 0.284 RESID 206 (R): H 7.862 7.862 8.361 -0.499 RESID 207 (L): N 119.620 119.620 119.716 -0.096 RESID 207 (L): HA 4.039 4.039 4.199 -0.160 RESID 207 (L): C 179.010 179.010 178.628 0.382 RESID 207 (L): CA 57.500 57.500 57.197 0.303 RESID 207 (L): CB 41.910 41.910 41.770 0.140 RESID 207 (L): H 8.038 8.038 8.336 -0.298 RESID 208 (A): N 122.280 122.280 122.832 -0.552 RESID 208 (A): HA 4.027 4.027 3.989 0.038 RESID 208 (A): C 179.450 179.450 179.399 0.051 RESID 208 (A): CA 54.800 54.800 55.229 -0.429 RESID 208 (A): CB 18.690 18.690 18.211 0.479 RESID 208 (A): H 7.922 7.922 8.645 -0.723 RESID 209 (M): N 117.230 117.230 119.491 -2.261 RESID 209 (M): HA 4.240 4.240 4.111 0.129 RESID 209 (M): C 178.130 178.130 178.013 0.117 RESID 209 (M): CA 57.750 57.750 59.002 -1.252 RESID 209 (M): CB 32.590 32.590 32.800 -0.210 RESID 209 (M): H 7.856 7.856 8.097 -0.241 RESID 210 (M): N 118.960 118.960 119.471 -0.511 RESID 210 (M): HA 4.193 4.193 4.095 0.098 RESID 210 (M): C 177.680 177.680 177.925 -0.245 RESID 210 (M): CA 57.580 57.580 58.712 -1.132 RESID 210 (M): CB 32.820 32.820 32.704 0.116 RESID 210 (M): H 7.921 7.921 7.742 0.179 RESID 211 (A): N 122.780 122.780 120.706 2.074 RESID 211 (A): HA 4.197 4.197 4.276 -0.079 RESID 211 (A): C 178.820 178.820 179.818 -0.998 RESID 211 (A): CA 53.860 53.860 54.425 -0.565 RESID 211 (A): CB 19.080 19.080 18.441 0.639 RESID 211 (A): H 7.941 7.941 8.070 -0.129 RESID 212 (E): N 118.610 118.610 116.614 1.996 RESID 212 (E): HA 4.150 4.150 4.128 0.022 RESID 212 (E): C 177.620 177.620 178.118 -0.498 RESID 212 (E): CA 57.970 57.970 58.204 -0.234 RESID 212 (E): CB 29.980 29.980 30.213 -0.233 RESID 212 (E): H 8.036 8.036 7.922 0.114 RESID 213 (Q): N 118.890 118.890 117.148 1.742 RESID 213 (Q): HA 4.246 4.246 4.462 -0.216 RESID 213 (Q): C 177.300 177.300 175.554 1.746 RESID 213 (Q): CA 57.030 57.030 55.746 1.284 RESID 213 (Q): CB 29.350 29.350 29.574 -0.224 RESID 213 (Q): H 8.102 8.102 8.164 -0.062 RESID 214 (G): N 108.550 108.550 109.621 -1.071 RESID 214 (G): C 174.660 174.660 173.327 1.333 RESID 214 (G): CA 46.030 46.030 44.999 1.031 RESID 214 (G): H 8.149 8.149 7.797 0.352 RESID 215 (I): N 119.390 119.390 117.481 1.909 RESID 215 (I): HA 4.088 4.088 4.603 -0.514 RESID 215 (I): C 176.790 176.790 174.667 2.123 RESID 215 (I): CA 62.070 62.070 59.873 2.197 RESID 215 (I): CB 38.590 38.590 40.878 -2.288 RESID 215 (I): H 7.821 7.821 7.717 0.104 RESID 216 (S): N 118.090 118.090 118.566 -0.476 RESID 216 (S): HA 4.442 4.442 4.724 -0.282 RESID 216 (S): C 175.400 175.400 175.502 -0.102 RESID 216 (S): CA 58.990 58.990 57.603 1.387 RESID 216 (S): CB 64.180 64.180 63.641 0.539 RESID 216 (S): H 8.249 8.249 8.429 -0.180 RESID 217 (G): N 110.740 110.740 111.867 -1.127 RESID 217 (G): C 174.130 174.130 173.453 0.677 RESID 217 (G): CA 45.650 45.650 44.940 0.710 RESID 217 (G): H 8.291 8.291 8.643 -0.352 RESID 218 (A): N 123.590 123.590 127.106 -3.516 RESID 218 (A): HA 4.295 4.295 4.615 -0.321 RESID 218 (A): C 178.000 178.000 175.621 2.379 RESID 218 (A): CA 52.920 52.920 51.912 1.008 RESID 218 (A): CB 19.400 19.400 19.914 -0.514 RESID 218 (A): H 8.077 8.077 8.134 -0.057 RESID 219 (K): N 120.070 120.070 122.435 -2.365 RESID 219 (K): HA 4.355 4.355 4.625 -0.270 RESID 219 (K): C 176.920 176.920 174.729 2.191 RESID 219 (K): CA 56.470 56.470 56.827 -0.357 RESID 219 (K): CB 31.010 31.010 33.987 -2.977 RESID 219 (K): H 8.223 8.223 8.049 0.174 RESID 220 (G): N 109.790 109.790 111.326 -1.536 RESID 220 (G): C 174.360 174.360 172.693 1.667 RESID 220 (G): CA 45.650 45.650 45.444 0.206 RESID 220 (G): H 8.447 8.447 8.820 -0.373 RESID 221 (K): N 120.320 120.320 121.080 -0.760 RESID 221 (K): HA 4.353 4.353 4.485 -0.132 RESID 221 (K): C 176.450 176.450 175.863 0.587 RESID 221 (K): CA 56.470 56.470 55.619 0.851 RESID 221 (K): CB 33.530 33.530 35.443 -1.913 RESID 221 (K): H 8.116 8.116 8.692 -0.576 RESID 222 (K): N 123.860 123.860 120.209 3.651 RESID 222 (K): HA 4.346 4.346 4.146 0.200 RESID 222 (K): C 175.320 175.320 174.378 0.942 RESID 222 (K): CA 56.430 56.430 56.744 -0.314 RESID 222 (K): CB 33.450 33.450 32.817 0.633 RESID 222 (K): H 8.419 8.419 8.016 0.403 N HA C CA CB H RESID 3 (G): 2.387 ----- 1.729 0.918 ----- 0.283 RESID 4 (I): -1.735 -0.132 1.227 1.553 0.893 -0.335 RESID 5 (E): -5.326 -0.230 0.709 1.192 4.368 0.124 RESID 6 (G): -1.276 ----- -0.382 0.781 ----- -0.198 RESID 7 (C): 2.295 ----- ----- ----- ----- 0.976 RESID 8 (T): -3.593 -0.036 ----- ----- ----- -0.162 RESID 9 (E): -4.842 ----- ----- ----- ----- 0.072 RESID 10 (D): -2.804 0.034 ----- ----- ----- -0.167 RESID 11 (E): -1.569 0.157 ----- ----- ----- -0.316 RESID 12 (K): 2.971 0.258 1.291 ----- ----- 0.325 RESID 13 (R): 0.309 -0.198 0.678 0.811 1.880 -0.065 RESID 14 (D): -3.585 0.064 0.563 0.392 -0.074 -0.100 RESID 15 (S): -0.088 0.249 0.669 0.268 0.912 -0.358 RESID 16 (V): -2.656 0.122 1.003 0.209 ----- -0.176 RESID 17 (V): -6.434 -0.128 1.291 0.213 0.935 -0.037 RESID 18 (E): -4.958 -0.329 1.722 1.469 -1.218 0.021 RESID 19 (G): -2.490 ----- 0.759 0.440 ----- -0.370 RESID 20 (A): -4.499 -0.300 2.438 0.994 -1.675 0.217 RESID 21 (T): -6.221 -0.277 0.672 -0.344 -0.674 -0.322 RESID 22 (S): -4.894 -0.146 0.525 0.554 0.807 -0.455 RESID 23 (V): -2.335 0.025 0.309 0.728 1.334 -0.253 RESID 24 (E): -0.230 0.218 0.679 -0.544 0.764 0.142 RESID 25 (A): 1.982 -0.094 0.647 0.738 -0.096 -0.216 RESID 26 (S): 5.303 0.140 -1.123 -1.253 1.943 0.466 RESID 27 (L): 1.721 0.216 -0.911 0.667 -0.885 0.792 RESID 28 (K): -1.996 -0.200 -0.485 2.333 1.124 -0.021 RESID 29 (E): -0.935 -0.093 1.015 0.435 ----- -0.302 RESID 30 (Q): 0.292 -0.129 -0.469 1.125 0.891 0.313 RESID 31 (I): -0.477 -0.294 -0.890 0.260 -7.301 0.457 RESID 32 (D): -1.814 -0.302 0.587 0.331 0.805 -0.002 RESID 33 (W): -1.881 -0.282 1.477 1.541 ----- -0.026 RESID 34 (L): 0.638 -0.177 0.519 0.850 ----- 0.754 RESID 35 (A): -2.009 0.053 1.312 0.539 0.239 0.962 RESID 36 (E): -1.022 0.285 -1.141 0.253 -0.022 -0.455 RESID 37 (R): -1.797 0.435 -1.436 -0.352 0.173 -0.234 RESID 38 (Y): -4.853 0.235 -1.884 -1.608 1.159 -0.354 RESID 39 (S): -4.152 0.408 0.408 -1.569 2.064 0.131 RESID 40 (A): 3.241 -0.378 0.679 2.025 -1.654 -0.289 RESID 41 (D): -2.405 -0.354 1.076 -0.620 -2.807 -0.424 RESID 42 (L): 4.638 -0.516 0.287 -0.006 0.227 0.675 RESID 43 (T): 4.338 -0.214 -0.147 1.893 0.429 0.559 RESID 44 (N): -0.211 0.094 -0.331 -0.470 -0.230 0.004 RESID 45 (K): -0.863 0.016 0.210 -0.943 0.236 -0.094 RESID 46 (D): -1.709 0.114 0.548 -1.308 -1.168 -0.283 RESID 47 (T): -1.011 -2.183 ----- 1.127 0.756 -0.146 RESID 48 (S): -2.223 -0.338 ----- -1.117 ----- -0.211 RESID 49 (K): -3.058 0.656 1.686 -1.402 0.630 -0.035 RESID 50 (W): 0.059 0.104 -2.523 0.570 -0.045 -0.267 RESID 51 (N): 0.667 0.088 0.319 0.507 -1.209 -0.107 RESID 52 (T): 0.495 0.025 -0.590 2.772 -1.107 -0.650 RESID 53 (D): 1.640 -0.077 0.763 0.705 -0.012 0.205 RESID 54 (E): -2.890 -0.219 0.738 0.380 0.670 -0.756 RESID 55 (K): 0.573 0.061 0.116 -0.910 -1.139 0.578 RESID 56 (V): -0.057 -0.312 0.139 -0.695 0.237 -0.113 RESID 57 (K): 5.994 -0.400 -0.281 1.515 1.399 -0.342 RESID 58 (E): -3.441 -0.226 -1.149 0.747 0.414 -0.079 RESID 59 (L): -2.311 0.144 -0.833 -0.281 1.668 -0.633 RESID 60 (L): -1.708 0.111 1.315 0.053 1.218 -0.089 RESID 61 (N): 5.702 -0.262 0.089 1.525 0.392 1.330 RESID 62 (E): 1.935 0.228 -0.183 0.492 -1.128 0.645 RESID 63 (K): 0.241 0.177 -0.795 -0.684 0.168 -0.553 RESID 64 (A): -1.499 -0.495 -1.112 2.081 1.922 0.392 RESID 65 (V): -5.016 -0.161 2.133 1.825 -0.811 -0.722 RESID 66 (G): 4.506 ----- ----- 1.248 ----- 0.702 RESID 67 (I): 1.211 0.107 0.296 -1.212 ----- -0.001 RESID 68 (E): 7.189 -0.351 -0.468 1.894 1.630 1.321 RESID 69 (S): -3.728 -0.089 0.373 0.820 0.138 -0.274 RESID 70 (R): -1.309 0.020 -0.549 0.932 ----- -0.510 RESID 71 (L): -2.807 -0.192 0.773 0.315 -0.744 -0.007 RESID 72 (L): 0.757 -0.103 0.107 1.567 1.828 0.292 RESID 73 (A): 0.011 0.181 1.067 0.511 0.071 -0.578 RESID 74 (I): 0.193 -0.404 1.172 -1.252 ----- -0.683 RESID 75 (A): 4.652 -0.269 -0.352 0.755 1.014 0.907 RESID 76 (K): 1.186 -0.558 0.780 1.333 0.716 0.137 RESID 77 (E): 0.224 0.118 -0.043 -0.494 ----- -0.303 RESID 78 (F): -2.266 -0.274 -1.303 ----- ----- 0.152 RESID 79 (H): 1.512 0.021 ----- 1.292 ----- -0.124 RESID 80 (K): 2.430 0.078 1.037 1.655 -0.977 -0.106 RESID 81 (L): -0.757 -0.118 -0.518 1.408 -0.959 0.936 RESID 82 (K): 2.662 ----- -1.229 1.886 3.292 0.218 RESID 83 (S): -1.269 -0.240 -0.577 -0.082 0.081 -0.021 RESID 84 (V): 5.021 -0.251 2.046 1.455 ----- 0.364 RESID 85 (L): -0.399 -0.522 0.693 2.577 2.363 1.044 RESID 86 (C): -2.932 -0.180 0.339 1.477 1.220 -0.019 RESID 87 (T): -1.312 -0.493 0.326 0.108 0.065 -0.504 RESID 88 (G): -2.961 ----- 0.349 1.487 ----- 0.111 RESID 89 (V): -0.098 -0.029 0.128 0.142 1.063 0.196 RESID 90 (N): 1.948 -0.081 0.311 0.433 -0.342 0.054 RESID 91 (E): 4.348 -0.083 1.057 2.690 ----- 0.181 RESID 92 (T): 2.428 -0.915 ----- ----- ----- 0.050 RESID 93 (P): ----- -0.096 -0.574 0.476 -0.648 ----- RESID 94 (A): -0.898 -0.528 0.106 1.872 -0.425 -0.170 RESID 95 (H): -5.436 0.115 -1.756 -0.862 1.854 -0.345 RESID 96 (V): -5.753 -0.568 0.873 0.781 0.581 -0.001 RESID 97 (A): 2.005 -0.132 0.914 0.705 0.541 0.839 RESID 98 (N): -4.150 -0.002 -0.205 -1.356 -0.680 -0.808 RESID 99 (R): -2.395 0.377 -0.154 -0.555 -2.479 -0.560 RESID 100 (V): -3.761 -0.199 -1.754 0.296 -5.357 0.687 RESID 101 (S): 1.257 -1.839 ----- -0.121 ----- -0.044 RESID 102 (P): ----- ----- -0.476 0.520 -0.067 ----- RESID 103 (G): -3.505 ----- 1.489 0.381 ----- -0.315 RESID 104 (D): -0.487 0.177 0.269 -0.507 0.320 -0.485 RESID 105 (A): 0.171 -0.364 -1.083 0.605 0.824 0.336 RESID 106 (I): -2.774 -0.228 -0.578 0.999 0.333 -0.231 RESID 107 (S): -1.665 0.070 -0.165 1.482 0.638 0.114 RESID 108 (M): -1.644 -0.447 -3.108 3.020 ----- 0.805 RESID 109 (L): -1.998 -0.176 -0.912 0.357 ----- -0.839 RESID 110 (Y): -4.575 -0.317 -0.083 0.501 0.280 -0.679 RESID 111 (V): -0.154 -0.116 0.445 0.303 0.790 0.008 RESID 112 (L): -2.022 0.224 0.234 0.014 -1.170 -0.099 RESID 113 (S): 0.943 0.127 0.431 0.875 0.215 -0.395 RESID 114 (I): 0.350 -0.118 1.588 1.009 0.229 0.099 RESID 115 (T): 1.539 -0.113 0.941 -0.304 -0.180 0.320 RESID 116 (H): -0.714 -0.416 1.192 2.445 1.311 0.703 RESID 117 (R): 1.503 0.064 1.449 0.521 0.420 -0.222 RESID 118 (E): -0.492 0.245 1.233 0.015 2.078 0.043 RESID 119 (L): -1.742 0.100 -0.280 -0.308 0.801 0.451 RESID 120 (S): 2.548 0.011 -0.229 1.343 -0.240 -0.240 RESID 121 (S): -0.057 0.124 0.862 -0.049 -0.209 -0.268 RESID 122 (L): -0.029 0.160 -0.528 -0.270 ----- -0.608 RESID 123 (K): 0.828 -0.103 -0.326 1.439 0.694 0.015 RESID 124 (N): -1.046 0.044 0.208 -0.177 -0.168 -0.809 RESID 125 (K): 2.487 -0.255 -0.670 -1.451 -2.345 0.588 RESID 126 (I): -2.168 0.441 -0.349 2.368 1.075 -0.009 RESID 127 (D): -0.039 -0.032 0.942 1.225 -0.300 -0.954 RESID 128 (E): -0.412 -0.186 1.361 0.860 -0.201 0.099 RESID 129 (W): 3.688 0.039 1.584 1.596 1.526 0.815 RESID 130 (K): -2.796 -0.206 -0.613 0.231 1.151 1.028 RESID 131 (K): 0.704 -0.099 0.157 1.308 0.349 -0.122 RESID 132 (V): -1.145 -0.136 1.213 1.813 0.402 -0.166 RESID 133 (K): 0.497 -0.097 0.000 1.070 0.986 0.255 RESID 134 (A): -0.564 -0.534 0.746 0.145 1.200 -0.134 RESID 135 (S): -6.124 0.069 -0.293 0.679 0.318 -0.268 RESID 136 (E): 0.066 ----- 0.393 -0.199 0.968 -0.021 RESID 137 (D): 0.802 -0.012 -0.345 0.496 -0.083 0.301 RESID 138 (G): -1.396 ----- 0.965 0.849 ----- 0.072 RESID 139 (T): -1.551 -0.068 0.849 1.156 0.558 0.125 RESID 140 (K): -1.711 0.344 1.343 0.091 1.071 0.253 RESID 141 (V): -3.016 -0.543 -0.852 1.579 ----- -0.142 RESID 142 (I): -1.476 -0.464 -0.032 2.746 ----- -0.016 RESID 143 (Q): 1.532 -0.181 1.071 1.787 0.210 0.101 RESID 144 (N): -6.092 -0.422 0.354 0.779 -0.805 -1.166 RESID 145 (I): -12.735 0.263 0.851 1.308 -3.076 -0.652 RESID 146 (K): 0.840 -0.170 -0.155 1.634 -0.888 0.153 RESID 147 (D): 0.848 -0.459 -0.232 1.094 1.512 -0.120 RESID 148 (D): 6.157 0.251 0.423 -0.913 0.413 0.101 RESID 149 (R): 2.059 0.047 0.288 1.247 ----- 1.532 RESID 150 (T): -8.980 0.250 0.851 -3.749 1.878 0.511 RESID 151 (N): 0.261 0.116 -0.050 0.331 -0.076 0.212 RESID 152 (T): -4.278 -0.051 1.261 -1.793 -0.267 -0.223 RESID 153 (W): 0.986 -0.258 ----- 1.977 ----- 0.415 RESID 154 (F): 0.056 0.380 0.929 2.523 ----- -0.770 RESID 155 (V): 7.792 0.292 1.702 0.844 ----- -0.080 RESID 156 (A): -0.632 0.018 -0.677 -0.360 -0.364 0.149 RESID 157 (H): -0.250 0.228 -2.175 0.237 -2.306 -0.456 RESID 158 (G): -1.935 ----- 0.213 1.174 ----- -0.000 RESID 159 (F): -4.874 0.042 -0.225 -0.181 1.652 -0.107 RESID 160 (K): -3.844 0.107 1.043 -0.989 -0.143 0.594 RESID 161 (V): 2.262 -0.334 1.464 2.487 -0.586 -0.086 RESID 162 (A): -1.415 -0.057 0.174 0.587 0.253 0.688 RESID 163 (E): -1.272 -0.046 -0.498 -1.272 -0.311 -0.200 RESID 164 (L): 2.940 0.167 1.332 -0.479 0.298 -0.169 RESID 165 (N): 0.044 -0.240 2.503 0.554 -1.867 -0.453 RESID 166 (D): -1.789 -0.166 1.352 -0.032 -2.812 -0.114 RESID 167 (V): 6.128 -0.305 0.477 2.225 -0.699 -0.594 RESID 168 (T): 2.714 0.272 -0.487 -0.418 1.636 -0.155 RESID 169 (L): -5.797 -0.184 0.893 0.825 -0.257 -0.362 RESID 170 (E): -2.631 0.059 0.547 -0.017 0.642 -0.136 RESID 171 (K): 1.262 0.035 0.031 0.386 ----- 0.147 RESID 172 (L): -1.973 -0.056 0.125 0.425 0.073 -0.139 RESID 173 (A): -1.456 -0.100 0.486 0.715 0.200 0.177 RESID 174 (T): -2.940 -0.033 0.039 -0.089 0.515 -0.283 RESID 175 (V): -2.623 0.129 0.637 0.299 -0.294 -0.254 RESID 176 (V): -0.051 -0.176 0.974 1.994 -0.771 0.351 RESID 177 (N): -0.930 -0.050 0.534 0.554 0.137 0.348 RESID 178 (E): -0.355 -0.165 -0.659 0.816 0.304 -0.153 RESID 179 (L): -1.409 -0.031 -0.697 0.855 0.389 -0.118 RESID 180 (V): 1.248 -0.342 -0.467 1.397 0.411 0.361 RESID 181 (S): -2.862 0.052 -0.953 -0.814 0.648 -0.316 RESID 182 (H): 5.428 -0.622 1.791 4.544 1.178 -0.132 RESID 183 (K): 5.203 0.061 1.013 -0.470 -0.047 -0.308 RESID 184 (D): 4.619 0.284 0.383 1.295 0.456 2.590 RESID 185 (M): 2.430 0.017 -0.110 0.806 2.473 -0.060 RESID 186 (I): -0.623 0.160 0.010 -0.726 ----- -0.049 RESID 187 (Y): -2.297 0.024 1.204 0.122 7.085 -0.442 RESID 188 (I): -0.294 -0.055 -1.004 2.728 1.337 -0.361 RESID 189 (N): -0.561 0.153 1.880 -0.034 -0.204 -0.103 RESID 190 (D): -0.683 -0.008 0.736 0.374 0.287 0.140 RESID 191 (A): -0.596 0.057 0.360 -0.222 0.307 0.172 RESID 192 (M): -1.485 0.306 0.262 -0.799 ----- -0.078 RESID 193 (K): 0.039 0.328 -0.679 -0.115 0.388 -0.611 RESID 194 (Q): -1.002 0.196 -1.116 0.099 1.240 -0.354 RESID 195 (N): -1.896 0.588 -1.299 -0.858 ----- -0.139 RESID 196 (V): 4.718 -0.132 ----- -0.775 ----- -0.080 RESID 197 (D): -0.057 0.133 -1.166 -1.654 -0.168 0.189 RESID 198 (K): -1.356 0.132 -2.129 -1.888 0.670 -0.195 RESID 199 (W): 0.861 0.192 -1.493 -0.760 1.099 -0.758 RESID 200 (T): -1.629 0.179 -1.184 -2.931 2.343 -0.454 RESID 201 (K): 1.153 -0.201 -0.084 -0.639 0.531 0.556 RESID 202 (E): -0.656 0.058 -0.063 -0.759 -0.134 0.105 RESID 203 (E): 2.877 0.006 -0.743 0.274 1.326 -0.484 RESID 204 (S): -1.606 -0.037 0.330 -0.306 1.635 0.227 RESID 205 (E): 1.147 -0.058 -1.111 -0.043 0.671 -0.219 RESID 206 (R): 0.714 -0.121 -0.626 -0.129 0.284 -0.499 RESID 207 (L): -0.096 -0.160 0.382 0.303 0.140 -0.298 RESID 208 (A): -0.552 0.038 0.051 -0.429 0.479 -0.723 RESID 209 (M): -2.261 0.129 0.117 -1.252 -0.210 -0.241 RESID 210 (M): -0.511 0.098 -0.245 -1.132 0.116 0.179 RESID 211 (A): 2.074 -0.079 -0.998 -0.565 0.639 -0.129 RESID 212 (E): 1.996 0.022 -0.498 -0.234 -0.233 0.114 RESID 213 (Q): 1.742 -0.216 1.746 1.284 -0.224 -0.062 RESID 214 (G): -1.071 ----- 1.333 1.031 ----- 0.352 RESID 215 (I): 1.909 -0.514 2.123 2.197 -2.288 0.104 RESID 216 (S): -0.476 -0.282 -0.102 1.387 0.539 -0.180 RESID 217 (G): -1.127 ----- 0.677 0.710 ----- -0.352 RESID 218 (A): -3.516 -0.321 2.379 1.008 -0.514 -0.057 RESID 219 (K): -2.365 -0.270 2.191 -0.357 -2.977 0.174 RESID 220 (G): -1.536 ----- 1.667 0.206 ----- -0.373 RESID 221 (K): -0.760 -0.132 0.587 0.851 -1.913 -0.576 RESID 222 (K): 3.651 0.200 0.942 -0.314 0.633 0.403 DATA CS_STAT_INFO N RMS: 2.919 ppm Count: 218 Average Difference: 0.513 +/- 2.881 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 227 Average Difference: 0.072 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 1.001 ppm Count: 207 Average Difference: -0.235 +/- 0.975 ppm DATA CS_STAT_INFO CA RMS: 1.209 ppm Count: 213 Average Difference: -0.461 +/- 1.120 ppm DATA CS_STAT_INFO CB RMS: 1.437 ppm Count: 175 Average Difference: -0.218 +/- 1.425 ppm DATA CS_STAT_INFO HN RMS: 0.469 ppm Count: 218 Average Difference: 0.009 +/- 0.470 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.245 4.245 5.033 -0.788 RESID 2 (S): CA 58.820 58.820 57.931 0.889 RESID 2 (S): CB 64.100 64.100 64.864 -0.764 RESID 3 (G): N 110.620 110.620 111.678 -1.058 RESID 3 (G): C 174.320 174.320 172.590 1.730 RESID 3 (G): CA 45.560 45.560 44.658 0.902 RESID 3 (G): H 8.380 8.380 8.301 0.079 RESID 4 (I): N 119.570 119.570 123.211 -3.641 RESID 4 (I): HA 4.129 4.129 4.185 -0.056 RESID 4 (I): C 176.560 176.560 176.104 0.456 RESID 4 (I): CA 61.650 61.650 61.715 -0.065 RESID 4 (I): CB 38.820 38.820 38.677 0.143 RESID 4 (I): H 7.943 7.943 8.251 -0.308 RESID 5 (E): N 124.160 124.160 127.950 -3.790 RESID 5 (E): HA 4.244 4.244 4.424 -0.180 RESID 5 (E): C 177.130 177.130 176.437 0.693 RESID 5 (E): CA 57.330 57.330 56.338 0.992 RESID 5 (E): CB 33.380 33.380 29.000 4.380 RESID 5 (E): H 8.528 8.528 8.862 -0.334 RESID 6 (G): N 109.710 109.710 111.725 -2.015 RESID 6 (G): C 173.890 173.890 174.401 -0.511 RESID 6 (G): CA 45.600 45.600 44.835 0.765 RESID 6 (G): H 8.327 8.327 8.745 -0.418 RESID 7 (C): N 120.930 120.930 118.970 1.960 RESID 7 (C): H 8.611 8.611 7.694 0.917 RESID 8 (T): N 115.240 115.240 117.672 -2.432 RESID 8 (T): HA 4.344 4.344 4.498 -0.154 RESID 8 (T): H 8.341 8.341 8.495 -0.154 RESID 9 (E): N 122.780 122.780 121.969 0.811 RESID 9 (E): H 8.446 8.446 7.934 0.512 RESID 10 (D): N 120.950 120.950 123.156 -2.206 RESID 10 (D): HA 4.544 4.544 4.618 -0.074 RESID 10 (D): H 8.168 8.168 8.518 -0.350 RESID 11 (E): N 121.130 121.130 123.130 -2.000 RESID 11 (E): HA 4.209 4.209 4.266 -0.057 RESID 11 (E): H 8.225 8.225 8.629 -0.404 RESID 12 (K): N 121.960 121.960 120.817 1.143 RESID 12 (K): HA 4.282 4.282 4.259 0.023 RESID 12 (K): C 176.830 176.830 176.164 0.666 RESID 12 (K): H 8.236 8.236 7.754 0.482 RESID 13 (R): N 122.180 122.180 123.012 -0.832 RESID 13 (R): HA 4.323 4.323 4.479 -0.156 RESID 13 (R): C 176.190 176.190 176.573 -0.383 RESID 13 (R): CA 56.560 56.560 55.026 1.534 RESID 13 (R): CB 31.320 31.320 30.660 0.660 RESID 13 (R): H 8.206 8.206 8.107 0.099 RESID 14 (D): N 121.150 121.150 120.370 0.780 RESID 14 (D): HA 4.620 4.620 4.562 0.058 RESID 14 (D): C 176.260 176.260 176.398 -0.138 RESID 14 (D): CA 54.670 54.670 55.873 -1.203 RESID 14 (D): CB 41.380 41.380 41.259 0.121 RESID 14 (D): H 8.316 8.316 8.568 -0.252 RESID 15 (S): N 115.650 115.650 114.627 1.023 RESID 15 (S): HA 4.432 4.432 4.600 -0.168 RESID 15 (S): C 174.600 174.600 173.694 0.906 RESID 15 (S): CA 58.780 58.780 57.856 0.924 RESID 15 (S): CB 64.020 64.020 64.031 -0.012 RESID 15 (S): H 8.138 8.138 8.002 0.136 RESID 16 (V): N 121.790 121.790 126.687 -4.897 RESID 16 (V): HA 4.093 4.093 4.153 -0.060 RESID 16 (V): C 176.210 176.210 175.357 0.853 RESID 16 (V): CA 62.720 62.720 62.537 0.183 RESID 16 (V): H 8.058 8.058 8.550 -0.492 RESID 17 (V): N 123.660 123.660 129.170 -5.510 RESID 17 (V): HA 4.065 4.065 4.272 -0.207 RESID 17 (V): C 176.130 176.130 174.990 1.140 RESID 17 (V): CA 62.590 62.590 61.971 0.619 RESID 17 (V): CB 32.900 32.900 32.582 0.318 RESID 17 (V): H 8.090 8.090 8.022 0.068 RESID 18 (E): N 125.070 125.070 128.049 -2.979 RESID 18 (E): HA 4.245 4.245 4.476 -0.231 RESID 18 (E): C 176.960 176.960 176.152 0.808 RESID 18 (E): CA 56.940 56.940 56.240 0.700 RESID 18 (E): CB 30.450 30.450 29.351 1.099 RESID 18 (E): H 8.397 8.397 8.758 -0.361 RESID 19 (G): N 110.370 110.370 112.554 -2.184 RESID 19 (G): C 174.020 174.020 173.466 0.554 RESID 19 (G): CA 45.520 45.520 44.923 0.597 RESID 19 (G): H 8.353 8.353 8.409 -0.056 RESID 20 (A): N 123.490 123.490 125.310 -1.820 RESID 20 (A): HA 4.294 4.294 4.843 -0.549 RESID 20 (A): C 177.730 177.730 177.380 0.350 RESID 20 (A): CA 52.880 52.880 51.450 1.430 RESID 20 (A): CB 19.710 19.710 20.663 -0.953 RESID 20 (A): H 8.046 8.046 8.088 -0.042 RESID 21 (T): N 112.200 112.200 117.229 -5.029 RESID 21 (T): HA 4.266 4.266 4.422 -0.156 RESID 21 (T): C 174.470 174.470 174.210 0.260 RESID 21 (T): CA 61.900 61.900 62.012 -0.112 RESID 21 (T): CB 69.940 69.940 69.008 0.932 RESID 21 (T): H 7.939 7.939 8.211 -0.272 RESID 22 (S): N 117.710 117.710 123.685 -5.975 RESID 22 (S): HA 4.461 4.461 4.516 -0.055 RESID 22 (S): C 174.740 174.740 174.092 0.648 RESID 22 (S): CA 58.310 58.310 57.939 0.371 RESID 22 (S): CB 64.330 64.330 63.040 1.290 RESID 22 (S): H 8.122 8.122 8.621 -0.499 RESID 23 (V): N 120.800 120.800 124.759 -3.959 RESID 23 (V): HA 4.072 4.072 4.089 -0.017 RESID 23 (V): C 175.890 175.890 175.671 0.219 RESID 23 (V): CA 62.890 62.890 62.539 0.351 RESID 23 (V): CB 32.820 32.820 32.469 0.351 RESID 23 (V): H 8.099 8.099 7.951 0.148 RESID 24 (E): N 123.090 123.090 121.951 1.139 RESID 24 (E): HA 4.201 4.201 3.953 0.248 RESID 24 (E): C 175.940 175.940 175.248 0.692 RESID 24 (E): CA 56.560 56.560 56.233 0.327 RESID 24 (E): CB 30.530 30.530 29.145 1.385 RESID 24 (E): H 8.294 8.294 8.478 -0.184 RESID 25 (A): N 124.300 124.300 126.329 -2.029 RESID 25 (A): HA 4.303 4.303 4.327 -0.024 RESID 25 (A): C 177.580 177.580 177.782 -0.202 RESID 25 (A): CA 52.320 52.320 51.797 0.523 RESID 25 (A): CB 19.870 19.870 19.825 0.045 RESID 25 (A): H 7.887 7.887 8.250 -0.363 RESID 26 (S): N 118.630 118.630 113.435 5.195 RESID 26 (S): HA 4.403 4.403 4.207 0.196 RESID 26 (S): C 174.930 174.930 175.497 -0.567 RESID 26 (S): CA 57.540 57.540 58.145 -0.605 RESID 26 (S): CB 65.360 65.360 63.653 1.707 RESID 26 (S): H 8.614 8.614 8.404 0.210 RESID 27 (L): N 123.760 123.760 121.703 2.057 RESID 27 (L): HA 4.193 4.193 3.928 0.265 RESID 27 (L): C 177.730 177.730 178.449 -0.719 RESID 27 (L): CA 58.480 58.480 56.190 2.290 RESID 27 (L): CB 39.990 39.990 39.624 0.366 RESID 27 (L): H 9.040 9.040 8.211 0.829 RESID 28 (K): N 117.640 117.640 120.527 -2.887 RESID 28 (K): HA 3.290 3.290 3.462 -0.172 RESID 28 (K): C 178.000 178.000 178.472 -0.472 RESID 28 (K): CA 60.920 60.920 58.902 2.018 RESID 28 (K): CB 32.300 32.300 31.328 0.971 RESID 28 (K): H 7.465 7.465 7.345 0.120 RESID 29 (E): N 118.120 118.120 118.515 -0.395 RESID 29 (E): HA 4.013 4.013 4.134 -0.121 RESID 29 (E): C 180.120 180.120 179.225 0.895 RESID 29 (E): CA 59.510 59.510 58.953 0.557 RESID 29 (E): H 7.496 7.496 7.791 -0.295 RESID 30 (Q): N 120.700 120.700 120.293 0.407 RESID 30 (Q): HA 4.016 4.016 4.153 -0.137 RESID 30 (Q): C 178.150 178.150 178.413 -0.263 RESID 30 (Q): CA 60.060 60.060 58.531 1.530 RESID 30 (Q): CB 29.270 29.270 28.088 1.182 RESID 30 (Q): H 8.619 8.619 7.978 0.641 RESID 31 (I): N 118.240 118.240 120.429 -2.189 RESID 31 (I): HA 3.789 3.789 3.798 -0.009 RESID 31 (I): C 177.900 177.900 178.054 -0.154 RESID 31 (I): CA 65.240 65.240 63.995 1.245 RESID 31 (I): CB 30.610 30.610 36.859 -6.249 RESID 31 (I): H 8.556 8.556 8.153 0.403 RESID 32 (D): N 119.490 119.490 121.244 -1.754 RESID 32 (D): HA 4.289 4.289 4.425 -0.136 RESID 32 (D): C 178.490 178.490 178.593 -0.103 RESID 32 (D): CA 58.140 58.140 57.992 0.148 RESID 32 (D): CB 41.270 41.270 40.393 0.877 RESID 32 (D): H 8.392 8.392 8.023 0.369 RESID 33 (W): N 121.060 121.060 122.142 -1.082 RESID 33 (W): HA 4.116 4.116 4.331 -0.215 RESID 33 (W): C 179.730 179.730 178.297 1.433 RESID 33 (W): CA 63.100 63.100 61.161 1.939 RESID 33 (W): H 8.323 8.323 8.141 0.182 RESID 34 (L): N 120.790 120.790 121.836 -1.046 RESID 34 (L): HA 3.808 3.808 4.094 -0.286 RESID 34 (L): C 179.240 179.240 178.844 0.396 RESID 34 (L): CA 58.910 58.910 57.844 1.066 RESID 34 (L): H 9.039 9.039 8.478 0.561 RESID 35 (A): N 119.500 119.500 121.264 -1.764 RESID 35 (A): HA 4.336 4.336 4.271 0.065 RESID 35 (A): C 180.670 180.670 179.531 1.139 RESID 35 (A): CA 55.740 55.740 55.112 0.628 RESID 35 (A): CB 18.760 18.760 18.501 0.259 RESID 35 (A): H 8.745 8.745 8.623 0.122 RESID 36 (E): N 117.270 117.270 118.392 -1.122 RESID 36 (E): HA 4.302 4.302 4.036 0.266 RESID 36 (E): C 177.540 177.540 178.732 -1.192 RESID 36 (E): CA 58.870 58.870 58.797 0.073 RESID 36 (E): CB 29.660 29.660 29.683 -0.023 RESID 36 (E): H 7.833 7.833 8.326 -0.493 RESID 37 (R): N 117.340 117.340 118.743 -1.403 RESID 37 (R): HA 4.355 4.355 3.885 0.470 RESID 37 (R): C 177.190 177.190 178.532 -1.342 RESID 37 (R): CA 57.370 57.370 57.648 -0.278 RESID 37 (R): CB 29.980 29.980 29.821 0.159 RESID 37 (R): H 7.439 7.439 7.942 -0.503 RESID 38 (Y): N 115.590 115.590 119.864 -4.274 RESID 38 (Y): HA 4.557 4.557 4.371 0.186 RESID 38 (Y): C 174.530 174.530 176.191 -1.661 RESID 38 (Y): CA 58.870 58.870 60.021 -1.151 RESID 38 (Y): CB 39.850 39.850 39.070 0.780 RESID 38 (Y): H 7.387 7.387 8.123 -0.736 RESID 39 (S): N 111.080 111.080 115.247 -4.167 RESID 39 (S): HA 4.688 4.688 4.650 0.038 RESID 39 (S): C 173.630 173.630 173.044 0.586 RESID 39 (S): CA 56.980 56.980 56.191 0.789 RESID 39 (S): CB 64.180 64.180 62.255 1.925 RESID 39 (S): H 7.866 7.866 7.678 0.188 RESID 40 (A): N 124.560 124.560 124.533 0.027 RESID 40 (A): HA 4.068 4.068 4.339 -0.271 RESID 40 (A): C 175.320 175.320 175.354 -0.034 RESID 40 (A): CA 52.830 52.830 50.951 1.879 RESID 40 (A): CB 19.710 19.710 20.541 -0.831 RESID 40 (A): H 6.600 6.600 6.959 -0.359 RESID 41 (D): N 117.360 117.360 123.788 -6.428 RESID 41 (D): HA 4.343 4.343 4.554 -0.211 RESID 41 (D): C 177.450 177.450 176.130 1.320 RESID 41 (D): CA 52.700 52.700 54.180 -1.480 RESID 41 (D): CB 40.330 40.330 41.345 -1.015 RESID 41 (D): H 7.983 7.983 8.498 -0.515 RESID 42 (L): N 126.760 126.760 121.803 4.957 RESID 42 (L): HA 4.357 4.357 4.918 -0.561 RESID 42 (L): C 178.110 178.110 177.520 0.590 RESID 42 (L): CA 54.290 54.290 53.685 0.605 RESID 42 (L): CB 41.120 41.120 42.524 -1.404 RESID 42 (L): H 8.930 8.930 8.288 0.642 RESID 43 (T): N 116.560 116.560 117.504 -0.944 RESID 43 (T): HA 3.787 3.787 4.164 -0.377 RESID 43 (T): C 175.430 175.430 175.467 -0.037 RESID 43 (T): CA 66.570 66.570 65.382 1.188 RESID 43 (T): CB 69.230 69.230 68.566 0.664 RESID 43 (T): H 8.338 8.338 8.233 0.105 RESID 44 (N): N 117.490 117.490 117.574 -0.084 RESID 44 (N): HA 4.736 4.736 4.736 0.000 RESID 44 (N): C 174.620 174.620 174.992 -0.372 RESID 44 (N): CA 53.480 53.480 53.599 -0.118 RESID 44 (N): CB 38.590 38.590 38.677 -0.087 RESID 44 (N): H 8.511 8.511 8.006 0.505 RESID 45 (K): N 119.040 119.040 120.471 -1.431 RESID 45 (K): HA 4.433 4.433 4.448 -0.015 RESID 45 (K): C 175.320 175.320 175.764 -0.444 RESID 45 (K): CA 54.720 54.720 55.050 -0.330 RESID 45 (K): CB 33.850 33.850 33.203 0.647 RESID 45 (K): H 7.494 7.494 7.426 0.068 RESID 46 (D): N 122.020 122.020 122.168 -0.148 RESID 46 (D): HA 4.688 4.688 4.665 0.023 RESID 46 (D): C 177.200 177.200 176.420 0.780 RESID 46 (D): CA 53.050 53.050 53.731 -0.681 RESID 46 (D): CB 40.250 40.250 41.281 -1.031 RESID 46 (D): H 8.480 8.480 8.610 -0.130 RESID 47 (T): N 116.770 116.770 117.484 -0.714 RESID 47 (T): HA 2.443 2.443 4.597 -2.154 RESID 47 (T): CA 61.430 61.430 60.167 1.263 RESID 47 (T): CB 68.990 68.990 67.658 1.332 RESID 47 (T): H 8.032 8.032 8.184 -0.152 RESID 48 (S): N 119.890 119.890 120.585 -0.695 RESID 48 (S): HA 4.071 4.071 4.415 -0.344 RESID 48 (S): CA 57.450 57.450 58.243 -0.793 RESID 48 (S): H 8.280 8.280 8.247 0.033 RESID 49 (K): N 119.290 119.290 120.955 -1.665 RESID 49 (K): HA 4.587 4.587 4.001 0.586 RESID 49 (K): C 177.220 177.220 175.543 1.677 RESID 49 (K): CA 55.400 55.400 57.066 -1.666 RESID 49 (K): CB 31.800 31.800 30.198 1.602 RESID 49 (K): H 7.906 7.906 8.179 -0.273 RESID 50 (W): N 121.730 121.730 122.015 -0.285 RESID 50 (W): HA 4.693 4.693 4.595 0.098 RESID 50 (W): C 175.250 175.250 176.836 -1.586 RESID 50 (W): CA 56.600 56.600 56.518 0.082 RESID 50 (W): CB 28.320 28.320 28.133 0.187 RESID 50 (W): H 7.753 7.753 8.619 -0.866 RESID 51 (N): N 126.500 126.500 126.580 -0.080 RESID 51 (N): HA 5.095 5.095 5.298 -0.203 RESID 51 (N): C 175.900 175.900 175.781 0.119 RESID 51 (N): CA 52.410 52.410 53.089 -0.679 RESID 51 (N): CB 36.380 36.380 37.788 -1.408 RESID 51 (N): H 8.963 8.963 8.620 0.343 RESID 52 (T): N 118.050 118.050 117.906 0.144 RESID 52 (T): HA 4.214 4.214 4.065 0.149 RESID 52 (T): C 174.910 174.910 175.554 -0.644 RESID 52 (T): CA 69.130 69.130 66.801 2.329 RESID 52 (T): CB 68.360 68.360 69.127 -0.767 RESID 52 (T): H 7.685 7.685 8.184 -0.499 RESID 53 (D): N 122.020 122.020 120.867 1.153 RESID 53 (D): HA 4.248 4.248 4.366 -0.118 RESID 53 (D): C 178.620 178.620 178.039 0.581 RESID 53 (D): CA 58.480 58.480 57.593 0.888 RESID 53 (D): CB 40.090 40.090 40.070 0.020 RESID 53 (D): H 8.916 8.916 8.153 0.763 RESID 54 (E): N 118.130 118.130 120.501 -2.371 RESID 54 (E): HA 3.909 3.909 4.154 -0.245 RESID 54 (E): C 179.260 179.260 178.376 0.884 RESID 54 (E): CA 59.590 59.590 58.804 0.786 RESID 54 (E): CB 30.060 30.060 29.353 0.707 RESID 54 (E): H 7.753 7.753 8.527 -0.774 RESID 55 (K): N 119.200 119.200 119.268 -0.068 RESID 55 (K): HA 4.256 4.256 4.122 0.134 RESID 55 (K): C 179.390 179.390 179.133 0.257 RESID 55 (K): CA 57.920 57.920 59.445 -1.525 RESID 55 (K): CB 31.400 31.400 32.645 -1.245 RESID 55 (K): H 8.090 8.090 7.540 0.550 RESID 56 (V): N 116.800 116.800 116.478 0.322 RESID 56 (V): HA 3.735 3.735 4.023 -0.288 RESID 56 (V): C 177.770 177.770 177.361 0.409 RESID 56 (V): CA 65.240 65.240 65.510 -0.270 RESID 56 (V): CB 31.160 31.160 30.776 0.384 RESID 56 (V): H 8.377 8.377 8.341 0.036 RESID 57 (K): N 125.540 125.540 120.567 4.973 RESID 57 (K): HA 4.054 4.054 4.470 -0.416 RESID 57 (K): C 178.370 178.370 178.300 0.070 RESID 57 (K): CA 59.890 59.890 59.353 0.537 RESID 57 (K): CB 32.660 32.660 32.028 0.632 RESID 57 (K): H 8.070 8.070 8.302 -0.232 RESID 58 (E): N 116.720 116.720 119.652 -2.932 RESID 58 (E): HA 4.052 4.052 4.243 -0.191 RESID 58 (E): C 177.170 177.170 178.225 -1.055 RESID 58 (E): CA 59.380 59.380 58.620 0.760 RESID 58 (E): CB 30.060 30.060 29.733 0.327 RESID 58 (E): H 7.511 7.511 7.607 -0.096 RESID 59 (L): N 115.750 115.750 118.033 -2.283 RESID 59 (L): HA 4.556 4.556 4.284 0.272 RESID 59 (L): C 177.370 177.370 177.884 -0.514 RESID 59 (L): CA 56.430 56.430 57.331 -0.901 RESID 59 (L): CB 44.990 44.990 43.308 1.682 RESID 59 (L): H 7.372 7.372 7.872 -0.500 RESID 60 (L): N 114.170 114.170 113.255 0.915 RESID 60 (L): HA 4.542 4.542 4.528 0.014 RESID 60 (L): C 177.110 177.110 175.388 1.722 RESID 60 (L): CA 54.120 54.120 53.776 0.344 RESID 60 (L): CB 45.220 45.220 43.029 2.191 RESID 60 (L): H 7.969 7.969 8.204 -0.235 RESID 61 (N): N 121.520 121.520 116.303 5.217 RESID 61 (N): HA 4.396 4.396 4.541 -0.145 RESID 61 (N): C 176.230 176.230 176.682 -0.452 RESID 61 (N): CA 55.060 55.060 54.087 0.973 RESID 61 (N): CB 38.110 38.110 37.657 0.453 RESID 61 (N): H 8.829 8.829 7.694 1.135 RESID 62 (E): N 123.980 123.980 122.081 1.899 RESID 62 (E): HA 4.252 4.252 4.104 0.148 RESID 62 (E): C 177.770 177.770 178.164 -0.394 RESID 62 (E): CA 59.510 59.510 58.676 0.834 RESID 62 (E): CB 28.400 28.400 29.401 -1.001 RESID 62 (E): H 9.516 9.516 8.920 0.596 RESID 63 (K): N 118.120 118.120 118.959 -0.839 RESID 63 (K): HA 4.421 4.421 4.251 0.170 RESID 63 (K): C 176.470 176.470 177.505 -1.035 RESID 63 (K): CA 57.240 57.240 58.714 -1.474 RESID 63 (K): CB 31.950 31.950 32.216 -0.266 RESID 63 (K): H 7.821 7.821 7.937 -0.116 RESID 64 (A): N 119.880 119.880 120.316 -0.436 RESID 64 (A): HA 3.947 3.947 4.552 -0.605 RESID 64 (A): C 176.280 176.280 176.284 -0.004 RESID 64 (A): CA 53.130 53.130 50.933 2.197 RESID 64 (A): CB 20.980 20.980 19.066 1.914 RESID 64 (A): H 7.764 7.764 7.367 0.397 RESID 65 (V): N 116.870 116.870 120.846 -3.976 RESID 65 (V): HA 3.733 3.733 3.873 -0.140 RESID 65 (V): C 178.430 178.430 176.496 1.934 RESID 65 (V): CA 64.980 64.980 63.855 1.125 RESID 65 (V): CB 31.640 31.640 32.780 -1.140 RESID 65 (V): H 6.925 6.925 7.450 -0.525 RESID 66 (G): N 119.750 119.750 115.714 4.036 RESID 66 (G): CA 46.420 46.420 45.987 0.433 RESID 66 (G): H 9.513 9.513 8.773 0.740 RESID 67 (I): N 121.870 121.870 119.788 2.082 RESID 67 (I): HA 3.993 3.993 3.848 0.145 RESID 67 (I): C 176.960 176.960 176.546 0.414 RESID 67 (I): CA 61.990 61.990 63.273 -1.283 RESID 67 (I): H 8.067 8.067 8.078 -0.011 RESID 68 (E): N 125.190 125.190 119.100 6.090 RESID 68 (E): HA 3.700 3.700 4.113 -0.413 RESID 68 (E): C 178.240 178.240 178.252 -0.012 RESID 68 (E): CA 61.730 61.730 59.636 2.094 RESID 68 (E): CB 30.060 30.060 28.207 1.853 RESID 68 (E): H 9.761 9.761 8.857 0.904 RESID 69 (S): N 111.880 111.880 117.435 -5.555 RESID 69 (S): HA 4.170 4.170 4.238 -0.068 RESID 69 (S): C 177.070 177.070 176.595 0.475 RESID 69 (S): CA 62.260 62.260 61.826 0.434 RESID 69 (S): CB 63.030 63.030 62.781 0.249 RESID 69 (S): H 8.038 8.038 8.430 -0.392 RESID 70 (R): N 121.310 121.310 122.823 -1.513 RESID 70 (R): HA 4.176 4.176 4.176 -0.000 RESID 70 (R): C 178.090 178.090 178.310 -0.220 RESID 70 (R): CA 59.660 59.660 58.802 0.858 RESID 70 (R): H 7.245 7.245 8.047 -0.802 RESID 71 (L): N 117.950 117.950 120.091 -2.141 RESID 71 (L): HA 3.925 3.925 4.181 -0.256 RESID 71 (L): C 179.860 179.860 179.416 0.444 RESID 71 (L): CA 58.850 58.850 57.875 0.975 RESID 71 (L): CB 40.720 40.720 41.042 -0.322 RESID 71 (L): H 8.484 8.484 8.392 0.092 RESID 72 (L): N 119.480 119.480 120.651 -1.171 RESID 72 (L): HA 3.997 3.997 4.044 -0.047 RESID 72 (L): C 179.330 179.330 178.469 0.861 RESID 72 (L): CA 58.180 58.180 58.298 -0.118 RESID 72 (L): CB 41.840 41.840 41.031 0.809 RESID 72 (L): H 8.455 8.455 8.425 0.030 RESID 73 (A): N 123.470 123.470 121.636 1.834 RESID 73 (A): HA 4.161 4.161 4.002 0.159 RESID 73 (A): C 180.980 180.980 179.893 1.087 RESID 73 (A): CA 55.750 55.750 55.104 0.646 RESID 73 (A): CB 18.480 18.480 18.335 0.145 RESID 73 (A): H 7.649 7.649 8.190 -0.541 RESID 74 (I): N 118.760 118.760 118.382 0.378 RESID 74 (I): HA 3.294 3.294 3.796 -0.502 RESID 74 (I): C 179.130 179.130 177.882 1.248 RESID 74 (I): CA 63.890 63.890 64.331 -0.441 RESID 74 (I): H 7.796 7.796 8.348 -0.552 RESID 75 (A): N 127.070 127.070 122.908 4.162 RESID 75 (A): HA 3.838 3.838 4.258 -0.420 RESID 75 (A): C 178.840 178.840 178.810 0.030 RESID 75 (A): CA 56.020 56.020 55.262 0.758 RESID 75 (A): CB 19.090 19.090 18.057 1.033 RESID 75 (A): H 8.895 8.895 8.498 0.397 RESID 76 (K): N 120.200 120.200 119.378 0.822 RESID 76 (K): HA 2.765 2.765 3.159 -0.394 RESID 76 (K): C 179.440 179.440 178.482 0.958 RESID 76 (K): CA 60.250 60.250 59.678 0.572 RESID 76 (K): CB 32.530 32.530 32.031 0.499 RESID 76 (K): H 8.150 8.150 7.957 0.193 RESID 77 (E): N 118.400 118.400 118.618 -0.218 RESID 77 (E): HA 4.310 4.310 3.986 0.324 RESID 77 (E): C 178.960 178.960 179.291 -0.331 RESID 77 (E): CA 58.220 58.220 59.164 -0.944 RESID 77 (E): H 7.547 7.547 7.610 -0.063 RESID 78 (F): N 118.020 118.020 118.814 -0.794 RESID 78 (F): HA 4.171 4.171 4.182 -0.011 RESID 78 (F): C 175.570 175.570 177.698 -2.128 RESID 78 (F): H 8.460 8.460 8.355 0.105 RESID 79 (H): N 122.700 122.700 120.531 2.169 RESID 79 (H): HA 4.131 4.131 4.284 -0.153 RESID 79 (H): CA 61.720 61.720 60.461 1.259 RESID 79 (H): H 8.349 8.349 8.815 -0.466 RESID 80 (K): N 120.920 120.920 120.241 0.679 RESID 80 (K): HA 4.146 4.146 4.225 -0.079 RESID 80 (K): C 179.530 179.530 179.399 0.131 RESID 80 (K): CA 60.480 60.480 58.650 1.831 RESID 80 (K): CB 31.070 31.070 31.967 -0.897 RESID 80 (K): H 8.256 8.256 8.353 -0.097 RESID 81 (L): N 120.720 120.720 120.039 0.681 RESID 81 (L): HA 3.949 3.949 4.047 -0.098 RESID 81 (L): C 177.830 177.830 178.657 -0.827 RESID 81 (L): CA 58.980 58.980 57.825 1.155 RESID 81 (L): CB 41.280 41.280 41.821 -0.541 RESID 81 (L): H 8.337 8.337 8.037 0.300 RESID 82 (K): N 120.620 120.620 120.447 0.173 RESID 82 (K): C 177.190 177.190 178.858 -1.668 RESID 82 (K): CA 60.890 60.890 59.557 1.333 RESID 82 (K): CB 35.030 35.030 32.557 2.473 RESID 82 (K): H 8.349 8.349 8.566 -0.217 RESID 83 (S): N 113.010 113.010 113.674 -0.664 RESID 83 (S): HA 3.959 3.959 4.252 -0.293 RESID 83 (S): C 175.150 175.150 176.091 -0.941 RESID 83 (S): CA 60.920 60.920 61.481 -0.561 RESID 83 (S): CB 63.390 63.390 63.043 0.347 RESID 83 (S): H 8.335 8.335 8.416 -0.081 RESID 84 (V): N 120.960 120.960 120.500 0.460 RESID 84 (V): HA 3.851 3.851 4.075 -0.224 RESID 84 (V): C 178.670 178.670 177.338 1.332 RESID 84 (V): CA 65.280 65.280 64.259 1.021 RESID 84 (V): H 7.762 7.762 7.221 0.541 RESID 85 (L): N 118.800 118.800 118.556 0.244 RESID 85 (L): HA 4.038 4.038 4.429 -0.391 RESID 85 (L): C 177.110 177.110 176.090 1.020 RESID 85 (L): CA 58.480 58.480 55.445 3.035 RESID 85 (L): CB 45.770 45.770 42.654 3.116 RESID 85 (L): H 8.195 8.195 8.174 0.021 RESID 86 (C): N 115.230 115.230 117.487 -2.257 RESID 86 (C): HA 5.066 5.066 5.026 0.040 RESID 86 (C): C 174.420 174.420 174.266 0.154 RESID 86 (C): CA 58.950 58.950 57.695 1.255 RESID 86 (C): CB 30.140 30.140 29.738 0.402 RESID 86 (C): H 8.461 8.461 8.569 -0.108 RESID 87 (T): N 116.950 116.950 117.232 -0.282 RESID 87 (T): HA 3.916 3.916 4.355 -0.439 RESID 87 (T): C 175.890 175.890 175.573 0.317 RESID 87 (T): CA 62.800 62.800 62.778 0.022 RESID 87 (T): CB 69.470 69.470 69.251 0.219 RESID 87 (T): H 8.118 8.118 8.512 -0.394 RESID 88 (G): N 111.400 111.400 115.568 -4.168 RESID 88 (G): C 174.280 174.280 173.996 0.284 RESID 88 (G): CA 46.500 46.500 45.127 1.373 RESID 88 (G): H 8.699 8.699 8.672 0.027 RESID 89 (V): N 121.000 121.000 120.514 0.486 RESID 89 (V): HA 4.108 4.108 4.122 -0.014 RESID 89 (V): C 175.190 175.190 175.357 -0.167 RESID 89 (V): CA 61.690 61.690 61.725 -0.035 RESID 89 (V): CB 33.530 33.530 32.704 0.826 RESID 89 (V): H 7.719 7.719 7.577 0.142 RESID 90 (N): N 127.350 127.350 124.665 2.685 RESID 90 (N): HA 4.699 4.699 4.703 -0.004 RESID 90 (N): C 175.920 175.920 175.729 0.191 RESID 90 (N): CA 53.480 53.480 53.385 0.095 RESID 90 (N): CB 39.140 39.140 40.004 -0.864 RESID 90 (N): H 8.694 8.694 8.581 0.113 RESID 91 (E): N 125.380 125.380 119.946 5.434 RESID 91 (E): HA 4.005 4.005 4.520 -0.515 RESID 91 (E): C 177.050 177.050 175.780 1.270 RESID 91 (E): CA 60.190 60.190 56.595 3.595 RESID 91 (E): H 8.954 8.954 8.579 0.375 RESID 92 (T): N 115.220 115.220 114.027 1.193 RESID 92 (T): HA 3.997 3.997 4.835 -0.838 RESID 92 (T): H 8.242 8.242 8.073 0.169 RESID 93 (P): HA 4.536 4.536 4.580 -0.044 RESID 93 (P): C 175.490 175.490 175.925 -0.435 RESID 93 (P): CA 62.030 62.030 62.261 -0.231 RESID 93 (P): CB 32.660 32.660 32.398 0.262 RESID 94 (A): N 121.640 121.640 122.196 -0.556 RESID 94 (A): HA 3.806 3.806 4.294 -0.488 RESID 94 (A): C 177.410 177.410 177.573 -0.163 RESID 94 (A): CA 54.370 54.370 52.654 1.716 RESID 94 (A): CB 19.000 19.000 19.440 -0.440 RESID 94 (A): H 8.323 8.323 8.528 -0.205 RESID 95 (H): N 113.670 113.670 119.417 -5.747 RESID 95 (H): HA 4.699 4.699 4.483 0.216 RESID 95 (H): C 171.290 171.290 173.448 -2.158 RESID 95 (H): CA 54.460 54.460 55.537 -1.077 RESID 95 (H): CB 31.320 31.320 28.765 2.555 RESID 95 (H): H 7.577 7.577 8.049 -0.472 RESID 96 (V): N 117.190 117.190 124.643 -7.453 RESID 96 (V): HA 4.123 4.123 4.391 -0.268 RESID 96 (V): C 176.040 176.040 175.516 0.524 RESID 96 (V): CA 60.450 60.450 60.533 -0.083 RESID 96 (V): CB 34.480 34.480 34.332 0.148 RESID 96 (V): H 7.685 7.685 7.725 -0.040 RESID 97 (A): N 131.340 131.340 130.253 1.087 RESID 97 (A): HA 4.276 4.276 4.486 -0.210 RESID 97 (A): C 176.900 176.900 176.261 0.639 RESID 97 (A): CA 52.920 52.920 52.901 0.019 RESID 97 (A): CB 20.820 20.820 19.784 1.036 RESID 97 (A): H 8.716 8.716 8.225 0.491 RESID 98 (N): N 114.170 114.170 119.226 -5.056 RESID 98 (N): HA 4.807 4.807 4.695 0.112 RESID 98 (N): C 174.340 174.340 174.315 0.025 RESID 98 (N): CA 52.190 52.190 53.926 -1.736 RESID 98 (N): CB 38.980 38.980 39.236 -0.257 RESID 98 (N): H 7.940 7.940 8.535 -0.595 RESID 99 (R): N 116.590 116.590 118.758 -2.168 RESID 99 (R): HA 4.906 4.906 4.544 0.362 RESID 99 (R): C 174.680 174.680 174.260 0.420 RESID 99 (R): CA 53.520 53.520 54.499 -0.979 RESID 99 (R): CB 29.430 29.430 32.249 -2.819 RESID 99 (R): H 7.399 7.399 7.974 -0.575 RESID 100 (V): N 120.070 120.070 122.714 -2.644 RESID 100 (V): HA 4.327 4.327 4.496 -0.169 RESID 100 (V): C 173.720 173.720 175.608 -1.888 RESID 100 (V): CA 61.390 61.390 61.059 0.331 RESID 100 (V): CB 29.110 29.110 34.732 -5.622 RESID 100 (V): H 9.373 9.373 8.694 0.679 RESID 101 (S): N 125.790 125.790 123.861 1.929 RESID 101 (S): HA 2.919 2.919 4.761 -1.842 RESID 101 (S): CA 57.280 57.280 56.809 0.471 RESID 101 (S): H 8.973 8.973 8.428 0.545 RESID 102 (P): C 178.090 178.090 178.422 -0.332 RESID 102 (P): CA 66.350 66.350 65.728 0.622 RESID 102 (P): CB 31.800 31.800 31.737 0.063 RESID 103 (G): N 102.700 102.700 105.974 -3.274 RESID 103 (G): C 177.150 177.150 175.565 1.585 RESID 103 (G): CA 47.060 47.060 46.789 0.271 RESID 103 (G): H 8.323 8.323 8.382 -0.059 RESID 104 (D): N 122.030 122.030 122.885 -0.855 RESID 104 (D): HA 4.561 4.561 4.426 0.135 RESID 104 (D): C 178.220 178.220 178.636 -0.416 RESID 104 (D): CA 57.240 57.240 57.371 -0.131 RESID 104 (D): CB 40.480 40.480 40.495 -0.015 RESID 104 (D): H 7.441 7.441 8.272 -0.831 RESID 105 (A): N 123.060 123.060 123.187 -0.127 RESID 105 (A): HA 3.822 3.822 4.080 -0.258 RESID 105 (A): C 178.600 178.600 179.412 -0.812 RESID 105 (A): CA 55.960 55.960 55.493 0.467 RESID 105 (A): CB 19.240 19.240 18.485 0.755 RESID 105 (A): H 8.679 8.679 8.511 0.168 RESID 106 (I): N 115.380 115.380 118.583 -3.203 RESID 106 (I): HA 3.677 3.677 3.825 -0.147 RESID 106 (I): C 177.980 177.980 178.601 -0.621 RESID 106 (I): CA 64.510 64.510 63.772 0.738 RESID 106 (I): CB 36.770 36.770 36.380 0.390 RESID 106 (I): H 7.525 7.525 8.038 -0.513 RESID 107 (S): N 114.190 114.190 115.957 -1.767 RESID 107 (S): HA 4.211 4.211 4.213 -0.002 RESID 107 (S): C 176.550 176.550 177.313 -0.763 RESID 107 (S): CA 63.310 63.310 62.130 1.179 RESID 107 (S): CB 63.860 63.860 63.173 0.687 RESID 107 (S): H 7.823 7.823 7.678 0.145 RESID 108 (M): N 121.050 121.050 121.347 -0.297 RESID 108 (M): HA 4.034 4.034 4.493 -0.459 RESID 108 (M): C 174.960 174.960 178.748 -3.788 RESID 108 (M): CA 60.880 60.880 57.948 2.932 RESID 108 (M): H 9.214 9.214 8.588 0.626 RESID 109 (L): N 117.910 117.910 120.126 -2.216 RESID 109 (L): HA 3.839 3.839 4.082 -0.243 RESID 109 (L): C 178.280 178.280 179.161 -0.881 RESID 109 (L): CA 58.950 58.950 58.547 0.403 RESID 109 (L): H 7.973 7.973 9.029 -1.056 RESID 110 (Y): N 115.370 115.370 119.079 -3.709 RESID 110 (Y): HA 4.155 4.155 4.157 -0.002 RESID 110 (Y): C 178.640 178.640 178.264 0.376 RESID 110 (Y): CA 61.950 61.950 62.998 -1.048 RESID 110 (Y): CB 38.900 38.900 37.884 1.016 RESID 110 (Y): H 7.288 7.288 8.186 -0.898 RESID 111 (V): N 120.060 120.060 119.467 0.593 RESID 111 (V): HA 3.593 3.593 3.634 -0.041 RESID 111 (V): C 178.350 178.350 178.044 0.306 RESID 111 (V): CA 66.520 66.520 67.135 -0.615 RESID 111 (V): CB 32.270 32.270 31.253 1.017 RESID 111 (V): H 8.456 8.456 8.628 -0.172 RESID 112 (L): N 118.770 118.770 120.378 -1.608 RESID 112 (L): HA 4.059 4.059 3.830 0.229 RESID 112 (L): C 178.730 178.730 178.654 0.076 RESID 112 (L): CA 58.610 58.610 58.391 0.219 RESID 112 (L): CB 40.560 40.560 41.261 -0.701 RESID 112 (L): H 8.758 8.758 8.716 0.042 RESID 113 (S): N 114.190 114.190 115.552 -1.362 RESID 113 (S): HA 4.299 4.299 4.191 0.108 RESID 113 (S): C 176.870 176.870 176.584 0.286 RESID 113 (S): CA 62.330 62.330 62.705 -0.375 RESID 113 (S): CB 63.070 63.070 63.043 0.027 RESID 113 (S): H 7.437 7.437 7.676 -0.239 RESID 114 (I): N 123.670 123.670 123.029 0.641 RESID 114 (I): HA 3.950 3.950 3.822 0.128 RESID 114 (I): C 178.540 178.540 177.125 1.415 RESID 114 (I): CA 64.430 64.430 64.537 -0.107 RESID 114 (I): CB 38.430 38.430 38.050 0.380 RESID 114 (I): H 7.482 7.482 8.316 -0.834 RESID 115 (T): N 119.290 119.290 116.905 2.385 RESID 115 (T): HA 3.925 3.925 3.995 -0.070 RESID 115 (T): C 177.240 177.240 176.479 0.761 RESID 115 (T): CA 67.550 67.550 67.785 -0.235 RESID 115 (T): CB 68.280 68.280 68.569 -0.289 RESID 115 (T): H 9.013 9.013 8.295 0.718 RESID 116 (H): N 119.810 119.810 121.222 -1.412 RESID 116 (H): HA 3.936 3.936 4.468 -0.532 RESID 116 (H): C 178.130 178.130 176.951 1.179 RESID 116 (H): CA 62.540 62.540 58.800 3.740 RESID 116 (H): CB 31.640 31.640 30.354 1.286 RESID 116 (H): H 8.942 8.942 8.584 0.358 RESID 117 (R): N 121.200 121.200 120.379 0.821 RESID 117 (R): HA 4.114 4.114 3.964 0.150 RESID 117 (R): C 179.800 179.800 178.410 1.390 RESID 117 (R): CA 60.230 60.230 59.774 0.456 RESID 117 (R): CB 30.610 30.610 30.262 0.348 RESID 117 (R): H 7.455 7.455 8.090 -0.635 RESID 118 (E): N 119.840 119.840 119.615 0.225 RESID 118 (E): HA 4.472 4.472 4.414 0.058 RESID 118 (E): C 180.390 180.390 179.436 0.954 RESID 118 (E): CA 59.340 59.340 58.793 0.547 RESID 118 (E): CB 31.400 31.400 29.293 2.107 RESID 118 (E): H 8.416 8.416 8.520 -0.104 RESID 119 (L): N 119.370 119.370 121.815 -2.445 RESID 119 (L): HA 4.123 4.123 4.211 -0.088 RESID 119 (L): C 178.920 178.920 179.215 -0.295 RESID 119 (L): CA 57.450 57.450 57.886 -0.436 RESID 119 (L): CB 42.380 42.380 41.787 0.593 RESID 119 (L): H 9.099 9.099 8.607 0.492 RESID 120 (S): N 117.210 117.210 114.984 2.226 RESID 120 (S): HA 3.967 3.967 4.106 -0.139 RESID 120 (S): C 176.280 176.280 176.579 -0.299 RESID 120 (S): CA 63.140 63.140 61.823 1.317 RESID 120 (S): CB 62.600 62.600 62.927 -0.327 RESID 120 (S): H 8.267 8.267 8.335 -0.068 RESID 121 (S): N 118.370 118.370 117.684 0.686 RESID 121 (S): HA 4.296 4.296 4.227 0.069 RESID 121 (S): C 177.070 177.070 176.456 0.614 RESID 121 (S): CA 61.990 61.990 61.277 0.713 RESID 121 (S): CB 62.990 62.990 63.152 -0.162 RESID 121 (S): H 7.787 7.787 8.263 -0.476 RESID 122 (L): N 123.680 123.680 124.277 -0.597 RESID 122 (L): HA 3.182 3.182 3.157 0.025 RESID 122 (L): C 176.810 176.810 177.764 -0.954 RESID 122 (L): CA 57.710 57.710 57.491 0.219 RESID 122 (L): H 7.920 7.920 8.260 -0.340 RESID 123 (K): N 119.980 119.980 119.398 0.582 RESID 123 (K): HA 3.602 3.602 3.748 -0.146 RESID 123 (K): C 178.330 178.330 178.391 -0.061 RESID 123 (K): CA 60.490 60.490 59.900 0.591 RESID 123 (K): CB 32.270 32.270 31.953 0.317 RESID 123 (K): H 8.237 8.237 8.081 0.156 RESID 124 (N): N 116.180 116.180 117.798 -1.618 RESID 124 (N): HA 4.335 4.335 4.299 0.036 RESID 124 (N): C 177.770 177.770 177.601 0.169 RESID 124 (N): CA 56.260 56.260 55.684 0.576 RESID 124 (N): CB 38.270 38.270 38.022 0.248 RESID 124 (N): H 7.324 7.324 7.955 -0.631 RESID 125 (K): N 122.150 122.150 119.455 2.695 RESID 125 (K): HA 3.350 3.350 3.361 -0.011 RESID 125 (K): C 177.200 177.200 178.130 -0.930 RESID 125 (K): CA 56.940 56.940 57.641 -0.701 RESID 125 (K): CB 29.510 29.510 31.240 -1.730 RESID 125 (K): H 7.732 7.732 7.499 0.233 RESID 126 (I): N 118.400 118.400 121.537 -3.137 RESID 126 (I): HA 3.566 3.566 3.521 0.045 RESID 126 (I): C 177.540 177.540 177.385 0.155 RESID 126 (I): CA 66.310 66.310 65.861 0.449 RESID 126 (I): CB 37.800 37.800 37.494 0.306 RESID 126 (I): H 8.116 8.116 8.170 -0.054 RESID 127 (D): N 117.970 117.970 118.636 -0.666 RESID 127 (D): HA 4.296 4.296 4.292 0.004 RESID 127 (D): C 178.620 178.620 179.115 -0.495 RESID 127 (D): CA 58.100 58.100 57.608 0.492 RESID 127 (D): CB 40.640 40.640 40.013 0.627 RESID 127 (D): H 7.191 7.191 8.327 -1.136 RESID 128 (E): N 119.560 119.560 120.454 -0.894 RESID 128 (E): HA 3.935 3.935 3.999 -0.064 RESID 128 (E): C 180.480 180.480 178.952 1.528 RESID 128 (E): CA 59.640 59.640 59.153 0.487 RESID 128 (E): CB 29.740 29.740 29.521 0.219 RESID 128 (E): H 7.245 7.245 7.460 -0.215 RESID 129 (W): N 123.190 123.190 117.692 5.498 RESID 129 (W): HA 4.580 4.580 4.695 -0.115 RESID 129 (W): C 179.350 179.350 178.167 1.183 RESID 129 (W): CA 58.610 58.610 57.022 1.589 RESID 129 (W): CB 29.980 29.980 28.929 1.051 RESID 129 (W): H 8.934 8.934 7.898 1.036 RESID 130 (K): N 118.150 118.150 121.275 -3.125 RESID 130 (K): HA 4.080 4.080 4.152 -0.072 RESID 130 (K): C 177.430 177.430 177.537 -0.107 RESID 130 (K): CA 59.080 59.080 58.078 1.002 RESID 130 (K): CB 33.380 33.380 32.143 1.237 RESID 130 (K): H 8.694 8.694 8.188 0.506 RESID 131 (K): N 116.980 116.980 118.228 -1.248 RESID 131 (K): HA 4.200 4.200 4.218 -0.018 RESID 131 (K): C 177.070 177.070 176.123 0.947 RESID 131 (K): CA 57.370 57.370 57.154 0.216 RESID 131 (K): CB 33.300 33.300 32.876 0.424 RESID 131 (K): H 7.432 7.432 7.588 -0.156 RESID 132 (V): N 120.920 120.920 118.636 2.284 RESID 132 (V): HA 3.828 3.828 3.941 -0.113 RESID 132 (V): C 176.230 176.230 175.321 0.909 RESID 132 (V): CA 64.850 64.850 63.861 0.989 RESID 132 (V): CB 31.480 31.480 31.682 -0.202 RESID 132 (V): H 7.242 7.242 7.319 -0.077 RESID 133 (K): N 128.310 128.310 125.911 2.399 RESID 133 (K): HA 4.469 4.469 4.707 -0.238 RESID 133 (K): C 175.720 175.720 174.810 0.910 RESID 133 (K): CA 55.360 55.360 53.968 1.391 RESID 133 (K): CB 34.720 34.720 34.697 0.023 RESID 133 (K): H 8.297 8.297 8.049 0.248 RESID 134 (A): N 123.150 123.150 124.228 -1.078 RESID 134 (A): HA 4.317 4.317 4.686 -0.369 RESID 134 (A): C 178.010 178.010 177.242 0.768 RESID 134 (A): CA 52.450 52.450 52.914 -0.464 RESID 134 (A): CB 19.480 19.480 17.666 1.814 RESID 134 (A): H 8.215 8.215 8.546 -0.331 RESID 135 (S): N 114.370 114.370 120.284 -5.914 RESID 135 (S): HA 4.698 4.698 4.712 -0.014 RESID 135 (S): C 175.360 175.360 174.965 0.395 RESID 135 (S): CA 57.670 57.670 56.575 1.095 RESID 135 (S): CB 65.200 65.200 65.254 -0.054 RESID 135 (S): H 8.192 8.192 8.057 0.135 RESID 136 (E): N 122.860 122.860 121.887 0.973 RESID 136 (E): C 176.560 176.560 176.212 0.348 RESID 136 (E): CA 58.390 58.390 58.667 -0.277 RESID 136 (E): CB 29.580 29.580 29.096 0.484 RESID 136 (E): H 8.856 8.856 8.871 -0.015 RESID 137 (D): N 118.310 118.310 118.224 0.086 RESID 137 (D): HA 4.525 4.525 4.679 -0.154 RESID 137 (D): C 176.900 176.900 176.923 -0.023 RESID 137 (D): CA 54.290 54.290 54.067 0.223 RESID 137 (D): CB 40.480 40.480 40.858 -0.379 RESID 137 (D): H 8.138 8.138 8.231 -0.093 RESID 138 (G): N 108.170 108.170 108.659 -0.489 RESID 138 (G): C 174.940 174.940 174.079 0.861 RESID 138 (G): CA 45.560 45.560 44.858 0.702 RESID 138 (G): H 8.027 8.027 8.032 -0.005 RESID 139 (T): N 117.720 117.720 116.081 1.639 RESID 139 (T): HA 4.135 4.135 4.263 -0.128 RESID 139 (T): C 174.380 174.380 174.069 0.311 RESID 139 (T): CA 64.600 64.600 63.162 1.438 RESID 139 (T): CB 69.550 69.550 69.449 0.101 RESID 139 (T): H 8.009 8.009 7.399 0.610 RESID 140 (K): N 125.620 125.620 123.352 2.268 RESID 140 (K): HA 4.642 4.642 4.597 0.045 RESID 140 (K): C 177.190 177.190 175.063 2.127 RESID 140 (K): CA 55.230 55.230 54.827 0.403 RESID 140 (K): CB 35.030 35.030 35.953 -0.923 RESID 140 (K): H 8.477 8.477 8.259 0.218 RESID 141 (V): N 116.850 116.850 116.160 0.690 RESID 141 (V): HA 3.924 3.924 4.401 -0.477 RESID 141 (V): C 175.620 175.620 176.586 -0.966 RESID 141 (V): CA 62.590 62.590 61.069 1.521 RESID 141 (V): H 7.985 7.985 8.212 -0.227 RESID 142 (I): N 123.310 123.310 126.376 -3.066 RESID 142 (I): HA 3.865 3.865 3.973 -0.108 RESID 142 (I): C 175.660 175.660 175.458 0.202 RESID 142 (I): CA 62.330 62.330 62.054 0.276 RESID 142 (I): H 8.395 8.395 8.455 -0.060 RESID 143 (Q): N 126.470 126.470 127.217 -0.747 RESID 143 (Q): HA 4.395 4.395 4.210 0.185 RESID 143 (Q): C 176.640 176.640 175.086 1.554 RESID 143 (Q): CA 57.280 57.280 57.718 -0.438 RESID 143 (Q): CB 31.010 31.010 29.581 1.429 RESID 143 (Q): H 9.309 9.309 8.297 1.012 RESID 144 (N): N 112.670 112.670 114.196 -1.526 RESID 144 (N): HA 4.832 4.832 5.020 -0.188 RESID 144 (N): C 174.980 174.980 174.975 0.005 RESID 144 (N): CA 52.450 52.450 51.766 0.684 RESID 144 (N): CB 40.720 40.720 40.609 0.111 RESID 144 (N): H 7.606 7.606 7.580 0.026 RESID 145 (I): N 109.260 109.260 119.826 -10.566 RESID 145 (I): HA 3.993 3.993 3.651 0.342 RESID 145 (I): C 175.850 175.850 177.570 -1.720 RESID 145 (I): CA 64.080 64.080 64.262 -0.182 RESID 145 (I): CB 35.110 35.110 37.954 -2.844 RESID 145 (I): H 7.717 7.717 8.239 -0.522 RESID 146 (K): N 118.050 118.050 119.982 -1.932 RESID 146 (K): HA 3.994 3.994 4.301 -0.307 RESID 146 (K): C 176.360 176.360 175.311 1.049 RESID 146 (K): CA 57.150 57.150 55.351 1.799 RESID 146 (K): CB 31.010 31.010 30.631 0.379 RESID 146 (K): H 8.012 8.012 7.933 0.079 RESID 147 (D): N 122.790 122.790 119.322 3.468 RESID 147 (D): HA 4.306 4.306 4.641 -0.335 RESID 147 (D): C 176.450 176.450 176.844 -0.394 RESID 147 (D): CA 55.230 55.230 53.417 1.813 RESID 147 (D): CB 44.120 44.120 43.723 0.397 RESID 147 (D): H 7.182 7.182 7.689 -0.507 RESID 148 (D): N 128.410 128.410 123.832 4.578 RESID 148 (D): HA 4.451 4.451 4.256 0.195 RESID 148 (D): C 177.980 177.980 178.104 -0.124 RESID 148 (D): CA 57.750 57.750 58.233 -0.483 RESID 148 (D): CB 41.120 41.120 40.866 0.254 RESID 148 (D): H 8.927 8.927 8.759 0.168 RESID 149 (R): N 117.420 117.420 118.151 -0.731 RESID 149 (R): HA 4.162 4.162 4.159 0.003 RESID 149 (R): C 177.710 177.710 178.067 -0.357 RESID 149 (R): CA 58.690 58.690 58.316 0.374 RESID 149 (R): H 9.733 9.733 8.734 0.999 RESID 150 (T): N 107.520 107.520 116.784 -9.264 RESID 150 (T): HA 4.094 4.094 3.298 0.796 RESID 150 (T): C 177.170 177.170 176.704 0.466 RESID 150 (T): CA 62.160 62.160 66.444 -4.284 RESID 150 (T): CB 69.940 69.940 67.870 2.070 RESID 150 (T): H 7.688 7.688 7.326 0.362 RESID 151 (N): N 121.660 121.660 120.334 1.326 RESID 151 (N): HA 4.522 4.522 4.570 -0.048 RESID 151 (N): C 177.520 177.520 177.509 0.011 RESID 151 (N): CA 57.620 57.620 56.493 1.127 RESID 151 (N): CB 38.350 38.350 37.917 0.432 RESID 151 (N): H 8.717 8.717 8.691 0.026 RESID 152 (T): N 112.410 112.410 117.420 -5.010 RESID 152 (T): HA 3.988 3.988 4.054 -0.066 RESID 152 (T): C 177.340 177.340 176.333 1.007 RESID 152 (T): CA 65.410 65.410 66.780 -1.370 RESID 152 (T): CB 68.280 68.280 68.723 -0.443 RESID 152 (T): H 7.823 7.823 7.688 0.135 RESID 153 (W): N 124.340 124.340 123.560 0.780 RESID 153 (W): HA 4.267 4.267 4.419 -0.152 RESID 153 (W): CA 63.010 63.010 60.939 2.071 RESID 153 (W): H 8.072 8.072 7.513 0.559 RESID 154 (F): N 118.820 118.820 119.009 -0.189 RESID 154 (F): HA 4.238 4.238 4.122 0.116 RESID 154 (F): C 178.960 178.960 178.368 0.592 RESID 154 (F): CA 64.680 64.680 62.242 2.438 RESID 154 (F): H 7.802 7.802 8.550 -0.748 RESID 155 (V): N 124.010 124.010 116.940 7.070 RESID 155 (V): HA 4.605 4.605 4.119 0.486 RESID 155 (V): C 180.440 180.440 177.842 2.598 RESID 155 (V): CA 66.270 66.270 65.359 0.911 RESID 155 (V): H 8.699 8.699 8.765 -0.066 RESID 156 (A): N 121.800 121.800 121.006 0.794 RESID 156 (A): HA 4.156 4.156 3.982 0.174 RESID 156 (A): C 178.070 178.070 178.839 -0.769 RESID 156 (A): CA 54.200 54.200 54.560 -0.360 RESID 156 (A): CB 18.210 18.210 18.515 -0.305 RESID 156 (A): H 7.984 7.984 7.553 0.431 RESID 157 (H): N 113.440 113.440 115.836 -2.396 RESID 157 (H): HA 4.685 4.685 4.143 0.542 RESID 157 (H): C 173.010 173.010 175.368 -2.358 RESID 157 (H): CA 56.900 56.900 57.342 -0.442 RESID 157 (H): CB 28.210 28.210 30.842 -2.632 RESID 157 (H): H 7.391 7.391 7.834 -0.443 RESID 158 (G): N 104.180 104.180 106.003 -1.823 RESID 158 (G): C 174.420 174.420 174.189 0.231 RESID 158 (G): CA 46.030 46.030 44.822 1.208 RESID 158 (G): H 7.648 7.648 7.742 -0.094 RESID 159 (F): N 118.540 118.540 123.398 -4.858 RESID 159 (F): HA 4.599 4.599 4.489 0.110 RESID 159 (F): C 175.080 175.080 175.740 -0.660 RESID 159 (F): CA 57.750 57.750 57.872 -0.122 RESID 159 (F): CB 40.400 40.400 37.945 2.455 RESID 159 (F): H 8.313 8.313 8.479 -0.166 RESID 160 (K): N 120.730 120.730 125.665 -4.935 RESID 160 (K): HA 4.686 4.686 4.312 0.374 RESID 160 (K): C 178.230 178.230 177.182 1.048 RESID 160 (K): CA 55.060 55.060 56.203 -1.143 RESID 160 (K): CB 33.530 33.530 33.361 0.169 RESID 160 (K): H 9.017 9.017 8.021 0.996 RESID 161 (V): N 124.990 124.990 123.277 1.713 RESID 161 (V): HA 3.468 3.468 3.797 -0.329 RESID 161 (V): C 178.090 178.090 177.104 0.986 RESID 161 (V): CA 67.460 67.460 65.451 2.009 RESID 161 (V): CB 31.320 31.320 31.538 -0.218 RESID 161 (V): H 8.701 8.701 8.601 0.100 RESID 162 (A): N 118.140 118.140 118.329 -0.189 RESID 162 (A): HA 4.194 4.194 4.328 -0.134 RESID 162 (A): C 178.640 178.640 178.022 0.618 RESID 162 (A): CA 54.250 54.250 53.475 0.775 RESID 162 (A): CB 19.160 19.160 19.029 0.131 RESID 162 (A): H 8.482 8.482 7.900 0.582 RESID 163 (E): N 115.120 115.120 116.985 -1.865 RESID 163 (E): HA 4.454 4.454 4.497 -0.043 RESID 163 (E): C 176.110 176.110 176.889 -0.779 RESID 163 (E): CA 55.570 55.570 56.756 -1.186 RESID 163 (E): CB 30.690 30.690 30.872 -0.182 RESID 163 (E): H 7.622 7.622 7.857 -0.235 RESID 164 (L): N 121.040 121.040 117.502 3.538 RESID 164 (L): HA 5.020 5.020 4.782 0.238 RESID 164 (L): C 177.940 177.940 175.980 1.960 RESID 164 (L): CA 54.160 54.160 54.206 -0.046 RESID 164 (L): CB 42.850 42.850 42.923 -0.073 RESID 164 (L): H 7.340 7.340 7.778 -0.438 RESID 165 (N): N 120.320 120.320 119.607 0.713 RESID 165 (N): HA 4.587 4.587 4.800 -0.213 RESID 165 (N): C 176.750 176.750 174.271 2.479 RESID 165 (N): CA 52.190 52.190 52.218 -0.028 RESID 165 (N): CB 39.690 39.690 40.358 -0.669 RESID 165 (N): H 8.419 8.419 8.823 -0.404 RESID 166 (D): N 120.010 120.010 123.632 -3.622 RESID 166 (D): HA 4.435 4.435 4.539 -0.104 RESID 166 (D): C 175.620 175.620 175.227 0.393 RESID 166 (D): CA 53.350 53.350 53.856 -0.506 RESID 166 (D): CB 38.900 38.900 40.727 -1.827 RESID 166 (D): H 8.299 8.299 8.470 -0.171 RESID 167 (V): N 121.580 121.580 123.072 -1.492 RESID 167 (V): HA 4.220 4.220 4.319 -0.099 RESID 167 (V): C 175.530 175.530 176.215 -0.685 RESID 167 (V): CA 61.520 61.520 60.253 1.267 RESID 167 (V): CB 33.930 33.930 34.572 -0.641 RESID 167 (V): H 7.361 7.361 7.711 -0.350 RESID 168 (T): N 116.400 116.400 115.306 1.094 RESID 168 (T): HA 4.816 4.816 4.424 0.392 RESID 168 (T): C 175.570 175.570 175.863 -0.293 RESID 168 (T): CA 61.430 61.430 62.029 -0.598 RESID 168 (T): CB 70.970 70.970 69.688 1.282 RESID 168 (T): H 8.142 8.142 8.312 -0.170 RESID 169 (L): N 118.800 118.800 125.671 -6.871 RESID 169 (L): HA 3.944 3.944 4.118 -0.174 RESID 169 (L): C 179.070 179.070 177.956 1.114 RESID 169 (L): CA 58.440 58.440 58.018 0.422 RESID 169 (L): CB 41.120 41.120 41.669 -0.549 RESID 169 (L): H 8.237 8.237 8.786 -0.549 RESID 170 (E): N 116.560 116.560 117.934 -1.374 RESID 170 (E): HA 4.010 4.010 4.034 -0.024 RESID 170 (E): C 178.900 178.900 178.425 0.475 RESID 170 (E): CA 59.810 59.810 59.140 0.670 RESID 170 (E): CB 29.510 29.510 28.161 1.349 RESID 170 (E): H 8.474 8.474 8.763 -0.289 RESID 171 (K): N 120.690 120.690 121.699 -1.009 RESID 171 (K): HA 4.136 4.136 4.314 -0.178 RESID 171 (K): C 178.920 178.920 178.501 0.419 RESID 171 (K): CA 59.080 59.080 57.897 1.183 RESID 171 (K): H 7.684 7.684 7.454 0.230 RESID 172 (L): N 118.480 118.480 120.897 -2.417 RESID 172 (L): HA 3.951 3.951 4.147 -0.196 RESID 172 (L): C 177.940 177.940 178.567 -0.627 RESID 172 (L): CA 58.520 58.520 57.789 0.731 RESID 172 (L): CB 41.830 41.830 41.137 0.693 RESID 172 (L): H 8.138 8.138 8.545 -0.407 RESID 173 (A): N 118.900 118.900 120.517 -1.617 RESID 173 (A): HA 3.817 3.817 3.929 -0.112 RESID 173 (A): C 180.050 180.050 179.096 0.954 RESID 173 (A): CA 55.870 55.870 55.536 0.334 RESID 173 (A): CB 18.610 18.610 18.638 -0.028 RESID 173 (A): H 8.739 8.739 8.872 -0.133 RESID 174 (T): N 113.320 113.320 112.650 0.670 RESID 174 (T): HA 3.968 3.968 4.085 -0.117 RESID 174 (T): C 176.300 176.300 176.753 -0.453 RESID 174 (T): CA 67.080 67.080 65.549 1.531 RESID 174 (T): CB 69.390 69.390 68.472 0.918 RESID 174 (T): H 7.603 7.603 7.640 -0.037 RESID 175 (V): N 119.380 119.380 123.663 -4.283 RESID 175 (V): HA 3.965 3.965 3.721 0.244 RESID 175 (V): C 177.960 177.960 177.942 0.018 RESID 175 (V): CA 66.010 66.010 67.119 -1.109 RESID 175 (V): CB 31.560 31.560 31.338 0.222 RESID 175 (V): H 7.558 7.558 7.824 -0.266 RESID 176 (V): N 119.720 119.720 119.101 0.619 RESID 176 (V): HA 3.529 3.529 3.600 -0.071 RESID 176 (V): C 178.030 178.030 177.422 0.608 RESID 176 (V): CA 67.980 67.980 67.323 0.657 RESID 176 (V): CB 31.010 31.010 31.295 -0.285 RESID 176 (V): H 8.583 8.583 8.553 0.030 RESID 177 (N): N 117.380 117.380 118.462 -1.082 RESID 177 (N): HA 4.364 4.364 4.364 -0.000 RESID 177 (N): C 178.070 178.070 177.395 0.675 RESID 177 (N): CA 57.030 57.030 57.022 0.008 RESID 177 (N): CB 38.820 38.820 38.606 0.214 RESID 177 (N): H 8.386 8.386 8.646 -0.260 RESID 178 (E): N 118.920 118.920 119.081 -0.161 RESID 178 (E): HA 3.962 3.962 4.153 -0.191 RESID 178 (E): C 177.660 177.660 178.019 -0.359 RESID 178 (E): CA 59.340 59.340 58.222 1.118 RESID 178 (E): CB 29.660 29.660 29.711 -0.051 RESID 178 (E): H 7.940 7.940 7.695 0.245 RESID 179 (L): N 118.680 118.680 118.295 0.385 RESID 179 (L): HA 4.425 4.425 4.263 0.162 RESID 179 (L): C 178.540 178.540 179.411 -0.871 RESID 179 (L): CA 58.390 58.390 57.583 0.807 RESID 179 (L): CB 43.170 43.170 42.385 0.785 RESID 179 (L): H 7.505 7.505 7.966 -0.461 RESID 180 (V): N 114.380 114.380 113.954 0.426 RESID 180 (V): HA 3.788 3.788 4.521 -0.733 RESID 180 (V): C 176.770 176.770 177.102 -0.332 RESID 180 (V): CA 66.350 66.350 64.727 1.623 RESID 180 (V): CB 31.950 31.950 31.497 0.453 RESID 180 (V): H 8.500 8.500 8.524 -0.024 RESID 181 (S): N 111.600 111.600 113.605 -2.005 RESID 181 (S): HA 4.649 4.649 4.595 0.054 RESID 181 (S): C 172.870 172.870 173.857 -0.987 RESID 181 (S): CA 57.410 57.410 58.110 -0.700 RESID 181 (S): CB 63.940 63.940 63.550 0.390 RESID 181 (S): H 7.719 7.719 7.756 -0.037 RESID 182 (H): N 124.590 124.590 124.325 0.265 RESID 182 (H): HA 4.144 4.144 4.521 -0.377 RESID 182 (H): C 177.890 177.890 175.738 2.152 RESID 182 (H): CA 59.040 59.040 56.850 2.190 RESID 182 (H): CB 31.950 31.950 30.075 1.875 RESID 182 (H): H 7.181 7.181 7.425 -0.244 RESID 183 (K): N 127.600 127.600 127.550 0.050 RESID 183 (K): HA 4.001 4.001 4.067 -0.066 RESID 183 (K): C 179.450 179.450 178.330 1.120 RESID 183 (K): CA 60.230 60.230 60.180 0.050 RESID 183 (K): CB 32.190 32.190 32.426 -0.236 RESID 183 (K): H 8.602 8.602 8.747 -0.145 RESID 184 (D): N 123.690 123.690 120.246 3.444 RESID 184 (D): HA 4.868 4.868 4.655 0.213 RESID 184 (D): C 178.600 178.600 177.884 0.716 RESID 184 (D): CA 58.570 58.570 57.080 1.490 RESID 184 (D): CB 41.510 41.510 41.344 0.165 RESID 184 (D): H 10.904 10.904 8.016 2.888 RESID 185 (M): N 122.140 122.140 119.694 2.446 RESID 185 (M): HA 4.139 4.139 3.996 0.143 RESID 185 (M): C 177.810 177.810 178.028 -0.218 RESID 185 (M): CA 58.480 58.480 58.971 -0.491 RESID 185 (M): CB 34.480 34.480 32.317 2.163 RESID 185 (M): H 7.424 7.424 7.949 -0.525 RESID 186 (I): N 119.110 119.110 119.718 -0.608 RESID 186 (I): HA 3.628 3.628 3.984 -0.356 RESID 186 (I): C 178.010 178.010 176.673 1.337 RESID 186 (I): CA 64.850 64.850 64.042 0.808 RESID 186 (I): H 8.262 8.262 8.575 -0.313 RESID 187 (Y): N 119.020 119.020 121.974 -2.954 RESID 187 (Y): HA 4.115 4.115 4.164 -0.049 RESID 187 (Y): C 178.810 178.810 177.240 1.570 RESID 187 (Y): CA 62.240 62.240 61.745 0.495 RESID 187 (Y): CB 45.770 45.770 38.448 7.322 RESID 187 (Y): H 7.768 7.768 7.898 -0.130 RESID 188 (I): N 118.750 118.750 117.151 1.599 RESID 188 (I): HA 3.418 3.418 3.292 0.126 RESID 188 (I): C 176.920 176.920 177.695 -0.775 RESID 188 (I): CA 65.710 65.710 64.178 1.532 RESID 188 (I): CB 37.800 37.800 37.223 0.577 RESID 188 (I): H 8.217 8.217 8.511 -0.294 RESID 189 (N): N 118.890 118.890 120.642 -1.752 RESID 189 (N): HA 4.306 4.306 4.333 -0.027 RESID 189 (N): C 178.600 178.600 177.143 1.457 RESID 189 (N): CA 56.900 56.900 56.448 0.452 RESID 189 (N): CB 38.190 38.190 38.320 -0.130 RESID 189 (N): H 8.401 8.401 8.343 0.058 RESID 190 (D): N 119.770 119.770 120.204 -0.434 RESID 190 (D): HA 4.326 4.326 4.378 -0.052 RESID 190 (D): C 178.450 178.450 178.070 0.380 RESID 190 (D): CA 57.670 57.670 57.492 0.178 RESID 190 (D): CB 41.120 41.120 40.865 0.255 RESID 190 (D): H 8.351 8.351 8.415 -0.064 RESID 191 (A): N 121.840 121.840 121.754 0.086 RESID 191 (A): HA 3.943 3.943 3.963 -0.020 RESID 191 (A): C 180.120 180.120 179.296 0.824 RESID 191 (A): CA 54.800 54.800 54.683 0.117 RESID 191 (A): CB 18.530 18.530 18.609 -0.079 RESID 191 (A): H 7.883 7.883 7.475 0.408 RESID 192 (M): N 115.660 115.660 118.835 -3.175 RESID 192 (M): HA 4.329 4.329 3.923 0.406 RESID 192 (M): C 178.330 178.330 177.987 0.343 RESID 192 (M): CA 56.470 56.470 58.498 -2.028 RESID 192 (M): H 8.235 8.235 8.555 -0.320 RESID 193 (K): N 120.910 120.910 119.170 1.740 RESID 193 (K): HA 4.034 4.034 3.716 0.318 RESID 193 (K): C 178.200 178.200 178.473 -0.273 RESID 193 (K): CA 59.850 59.850 60.042 -0.192 RESID 193 (K): CB 32.590 32.590 32.176 0.414 RESID 193 (K): H 7.642 7.642 8.568 -0.926 RESID 194 (Q): N 116.010 116.010 118.505 -2.495 RESID 194 (Q): HA 4.190 4.190 3.907 0.283 RESID 194 (Q): C 177.150 177.150 178.180 -1.030 RESID 194 (Q): CA 58.010 58.010 59.111 -1.101 RESID 194 (Q): CB 29.190 29.190 28.434 0.756 RESID 194 (Q): H 7.899 7.899 7.618 0.281 RESID 195 (N): N 117.220 117.220 118.504 -1.284 RESID 195 (N): HA 4.696 4.696 3.963 0.733 RESID 195 (N): C 175.920 175.920 177.029 -1.109 RESID 195 (N): CA 54.970 54.970 55.732 -0.762 RESID 195 (N): H 7.806 7.806 7.644 0.162 RESID 196 (V): N 119.950 119.950 117.470 2.480 RESID 196 (V): HA 3.704 3.704 3.545 0.159 RESID 196 (V): CA 65.030 65.030 65.464 -0.434 RESID 196 (V): H 7.987 7.987 7.966 0.021 RESID 197 (D): N 121.220 121.220 120.530 0.690 RESID 197 (D): HA 4.487 4.487 4.422 0.065 RESID 197 (D): C 177.240 177.240 178.478 -1.238 RESID 197 (D): CA 56.210 56.210 57.831 -1.621 RESID 197 (D): CB 40.800 40.800 40.399 0.401 RESID 197 (D): H 8.306 8.306 8.303 0.003 RESID 198 (K): N 118.860 118.860 121.569 -2.709 RESID 198 (K): HA 4.228 4.228 4.084 0.144 RESID 198 (K): C 177.300 177.300 178.993 -1.693 RESID 198 (K): CA 57.540 57.540 59.426 -1.886 RESID 198 (K): CB 33.060 33.060 32.522 0.538 RESID 198 (K): H 7.739 7.739 7.581 0.158 RESID 199 (W): N 120.960 120.960 119.015 1.945 RESID 199 (W): HA 4.823 4.823 4.608 0.215 RESID 199 (W): C 177.450 177.450 179.032 -1.582 RESID 199 (W): CA 57.800 57.800 58.931 -1.131 RESID 199 (W): CB 30.060 30.060 28.882 1.178 RESID 199 (W): H 7.947 7.947 8.740 -0.793 RESID 200 (T): N 113.940 113.940 115.285 -1.345 RESID 200 (T): HA 4.449 4.449 4.087 0.362 RESID 200 (T): C 175.700 175.700 176.463 -0.763 RESID 200 (T): CA 62.930 62.930 66.369 -3.439 RESID 200 (T): CB 70.730 70.730 68.396 2.334 RESID 200 (T): H 8.231 8.231 8.465 -0.234 RESID 201 (K): N 123.250 123.250 122.853 0.397 RESID 201 (K): HA 3.885 3.885 4.243 -0.358 RESID 201 (K): C 178.170 178.170 178.983 -0.813 RESID 201 (K): CA 59.040 59.040 59.056 -0.016 RESID 201 (K): CB 32.980 32.980 32.052 0.928 RESID 201 (K): H 8.309 8.309 7.506 0.803 RESID 202 (E): N 119.370 119.370 120.118 -0.748 RESID 202 (E): HA 4.078 4.078 4.188 -0.110 RESID 202 (E): C 178.770 178.770 179.104 -0.334 RESID 202 (E): CA 59.290 59.290 59.639 -0.349 RESID 202 (E): CB 29.660 29.660 29.643 0.017 RESID 202 (E): H 8.503 8.503 8.676 -0.173 RESID 203 (E): N 121.080 121.080 119.536 1.544 RESID 203 (E): HA 4.075 4.075 3.983 0.092 RESID 203 (E): C 178.320 178.320 178.894 -0.574 RESID 203 (E): CA 59.080 59.080 59.877 -0.797 RESID 203 (E): CB 30.060 30.060 29.665 0.395 RESID 203 (E): H 8.108 8.108 8.905 -0.797 RESID 204 (S): N 115.190 115.190 114.517 0.673 RESID 204 (S): HA 4.060 4.060 4.203 -0.143 RESID 204 (S): C 176.710 176.710 176.904 -0.194 RESID 204 (S): CA 61.730 61.730 61.793 -0.063 RESID 204 (S): CB 64.490 64.490 62.868 1.622 RESID 204 (S): H 8.190 8.190 7.977 0.213 RESID 205 (E): N 122.020 122.020 123.176 -1.156 RESID 205 (E): HA 4.070 4.070 4.113 -0.043 RESID 205 (E): C 178.430 178.430 178.424 0.006 RESID 205 (E): CA 58.570 58.570 59.025 -0.455 RESID 205 (E): CB 29.660 29.660 29.749 -0.089 RESID 205 (E): H 8.032 8.032 8.345 -0.313 RESID 206 (R): N 120.800 120.800 120.267 0.533 RESID 206 (R): HA 4.032 4.032 4.093 -0.061 RESID 206 (R): C 178.490 178.490 178.712 -0.222 RESID 206 (R): CA 59.160 59.160 59.441 -0.282 RESID 206 (R): CB 30.690 30.690 30.252 0.438 RESID 206 (R): H 7.862 7.862 8.414 -0.552 RESID 207 (L): N 119.620 119.620 118.313 1.307 RESID 207 (L): HA 4.039 4.039 4.273 -0.234 RESID 207 (L): C 179.010 179.010 178.950 0.060 RESID 207 (L): CA 57.500 57.500 57.249 0.251 RESID 207 (L): CB 41.910 41.910 40.881 1.029 RESID 207 (L): H 8.038 8.038 8.633 -0.595 RESID 208 (A): N 122.280 122.280 122.957 -0.677 RESID 208 (A): HA 4.027 4.027 4.003 0.024 RESID 208 (A): C 179.450 179.450 179.328 0.122 RESID 208 (A): CA 54.800 54.800 54.973 -0.173 RESID 208 (A): CB 18.690 18.690 18.309 0.381 RESID 208 (A): H 7.922 7.922 7.671 0.251 RESID 209 (M): N 117.230 117.230 118.858 -1.628 RESID 209 (M): HA 4.240 4.240 4.084 0.156 RESID 209 (M): C 178.130 178.130 178.360 -0.230 RESID 209 (M): CA 57.750 57.750 58.836 -1.086 RESID 209 (M): CB 32.590 32.590 32.752 -0.162 RESID 209 (M): H 7.856 7.856 8.255 -0.399 RESID 210 (M): N 118.960 118.960 118.020 0.940 RESID 210 (M): HA 4.193 4.193 4.222 -0.029 RESID 210 (M): C 177.680 177.680 178.222 -0.542 RESID 210 (M): CA 57.580 57.580 59.075 -1.495 RESID 210 (M): CB 32.820 32.820 32.562 0.258 RESID 210 (M): H 7.921 7.921 8.528 -0.607 RESID 211 (A): N 122.780 122.780 121.581 1.199 RESID 211 (A): HA 4.197 4.197 4.429 -0.232 RESID 211 (A): C 178.820 178.820 179.423 -0.603 RESID 211 (A): CA 53.860 53.860 54.224 -0.364 RESID 211 (A): CB 19.080 19.080 18.323 0.757 RESID 211 (A): H 7.941 7.941 7.827 0.114 RESID 212 (E): N 118.610 118.610 117.920 0.690 RESID 212 (E): HA 4.150 4.150 4.075 0.075 RESID 212 (E): C 177.620 177.620 178.692 -1.072 RESID 212 (E): CA 57.970 57.970 58.398 -0.428 RESID 212 (E): CB 29.980 29.980 29.239 0.741 RESID 212 (E): H 8.036 8.036 7.792 0.244 RESID 213 (Q): N 118.890 118.890 118.338 0.552 RESID 213 (Q): HA 4.246 4.246 4.140 0.106 RESID 213 (Q): C 177.300 177.300 176.683 0.617 RESID 213 (Q): CA 57.030 57.030 57.552 -0.522 RESID 213 (Q): CB 29.350 29.350 30.175 -0.825 RESID 213 (Q): H 8.102 8.102 7.838 0.264 RESID 214 (G): N 108.550 108.550 105.953 2.597 RESID 214 (G): C 174.660 174.660 173.657 1.003 RESID 214 (G): CA 46.030 46.030 45.324 0.706 RESID 214 (G): H 8.149 8.149 8.263 -0.114 RESID 215 (I): N 119.390 119.390 114.799 4.591 RESID 215 (I): HA 4.088 4.088 4.422 -0.334 RESID 215 (I): C 176.790 176.790 175.023 1.767 RESID 215 (I): CA 62.070 62.070 61.074 0.996 RESID 215 (I): CB 38.590 38.590 40.476 -1.886 RESID 215 (I): H 7.821 7.821 8.018 -0.197 RESID 216 (S): N 118.090 118.090 115.618 2.472 RESID 216 (S): HA 4.442 4.442 4.337 0.105 RESID 216 (S): C 175.400 175.400 174.554 0.846 RESID 216 (S): CA 58.990 58.990 57.827 1.163 RESID 216 (S): CB 64.180 64.180 63.631 0.549 RESID 216 (S): H 8.249 8.249 7.924 0.325 RESID 217 (G): N 110.740 110.740 110.502 0.238 RESID 217 (G): C 174.130 174.130 172.819 1.311 RESID 217 (G): CA 45.650 45.650 45.239 0.411 RESID 217 (G): H 8.291 8.291 8.385 -0.094 RESID 218 (A): N 123.590 123.590 125.369 -1.779 RESID 218 (A): HA 4.295 4.295 4.492 -0.197 RESID 218 (A): C 178.000 178.000 175.525 2.475 RESID 218 (A): CA 52.920 52.920 52.012 0.908 RESID 218 (A): CB 19.400 19.400 20.543 -1.143 RESID 218 (A): H 8.077 8.077 7.710 0.367 RESID 219 (K): N 120.070 120.070 123.481 -3.411 RESID 219 (K): HA 4.355 4.355 4.555 -0.200 RESID 219 (K): C 176.920 176.920 176.402 0.518 RESID 219 (K): CA 56.470 56.470 55.112 1.358 RESID 219 (K): CB 31.010 31.010 33.520 -2.510 RESID 219 (K): H 8.223 8.223 8.075 0.148 RESID 220 (G): N 109.790 109.790 111.144 -1.354 RESID 220 (G): C 174.360 174.360 173.661 0.699 RESID 220 (G): CA 45.650 45.650 45.111 0.539 RESID 220 (G): H 8.447 8.447 8.691 -0.244 RESID 221 (K): N 120.320 120.320 120.621 -0.301 RESID 221 (K): HA 4.353 4.353 4.528 -0.175 RESID 221 (K): C 176.450 176.450 175.393 1.057 RESID 221 (K): CA 56.470 56.470 55.995 0.475 RESID 221 (K): CB 33.530 33.530 34.468 -0.938 RESID 221 (K): H 8.116 8.116 7.800 0.316 RESID 222 (K): N 123.860 123.860 123.356 0.504 RESID 222 (K): HA 4.346 4.346 4.420 -0.074 RESID 222 (K): C 175.320 175.320 175.496 -0.176 RESID 222 (K): CA 56.430 56.430 56.525 -0.095 RESID 222 (K): CB 33.450 33.450 33.462 -0.012 RESID 222 (K): H 8.419 8.419 8.827 -0.408 N HA C CA CB H RESID 3 (G): -1.058 ----- 1.730 0.902 ----- 0.079 RESID 4 (I): -3.641 -0.056 0.456 -0.065 0.143 -0.308 RESID 5 (E): -3.790 -0.180 0.693 0.992 4.380 -0.334 RESID 6 (G): -2.015 ----- -0.511 0.765 ----- -0.418 RESID 7 (C): 1.960 ----- ----- ----- ----- 0.917 RESID 8 (T): -2.432 -0.154 ----- ----- ----- -0.154 RESID 9 (E): 0.811 ----- ----- ----- ----- 0.512 RESID 10 (D): -2.206 -0.074 ----- ----- ----- -0.350 RESID 11 (E): -2.000 -0.057 ----- ----- ----- -0.404 RESID 12 (K): 1.143 0.023 0.666 ----- ----- 0.482 RESID 13 (R): -0.832 -0.156 -0.383 1.534 0.660 0.099 RESID 14 (D): 0.780 0.058 -0.138 -1.203 0.121 -0.252 RESID 15 (S): 1.023 -0.168 0.906 0.924 -0.012 0.136 RESID 16 (V): -4.897 -0.060 0.853 0.183 ----- -0.492 RESID 17 (V): -5.510 -0.207 1.140 0.619 0.318 0.068 RESID 18 (E): -2.979 -0.231 0.808 0.700 1.099 -0.361 RESID 19 (G): -2.184 ----- 0.554 0.597 ----- -0.056 RESID 20 (A): -1.820 -0.549 0.350 1.430 -0.953 -0.042 RESID 21 (T): -5.029 -0.156 0.260 -0.112 0.932 -0.272 RESID 22 (S): -5.975 -0.055 0.648 0.371 1.290 -0.499 RESID 23 (V): -3.959 -0.017 0.219 0.351 0.351 0.148 RESID 24 (E): 1.139 0.248 0.692 0.327 1.385 -0.184 RESID 25 (A): -2.029 -0.024 -0.202 0.523 0.045 -0.363 RESID 26 (S): 5.195 0.196 -0.567 -0.605 1.707 0.210 RESID 27 (L): 2.057 0.265 -0.719 2.290 0.366 0.829 RESID 28 (K): -2.887 -0.172 -0.472 2.018 0.971 0.120 RESID 29 (E): -0.395 -0.121 0.895 0.557 ----- -0.295 RESID 30 (Q): 0.407 -0.137 -0.263 1.530 1.182 0.641 RESID 31 (I): -2.189 -0.009 -0.154 1.245 -6.249 0.403 RESID 32 (D): -1.754 -0.136 -0.103 0.148 0.877 0.369 RESID 33 (W): -1.082 -0.215 1.433 1.939 ----- 0.182 RESID 34 (L): -1.046 -0.286 0.396 1.066 ----- 0.561 RESID 35 (A): -1.764 0.065 1.139 0.628 0.259 0.122 RESID 36 (E): -1.122 0.266 -1.192 0.073 -0.023 -0.493 RESID 37 (R): -1.403 0.470 -1.342 -0.278 0.159 -0.503 RESID 38 (Y): -4.274 0.186 -1.661 -1.151 0.780 -0.736 RESID 39 (S): -4.167 0.038 0.586 0.789 1.925 0.188 RESID 40 (A): 0.027 -0.271 -0.034 1.879 -0.831 -0.359 RESID 41 (D): -6.428 -0.211 1.320 -1.480 -1.015 -0.515 RESID 42 (L): 4.957 -0.561 0.590 0.605 -1.404 0.642 RESID 43 (T): -0.944 -0.377 -0.037 1.188 0.664 0.105 RESID 44 (N): -0.084 0.000 -0.372 -0.118 -0.087 0.505 RESID 45 (K): -1.431 -0.015 -0.444 -0.330 0.647 0.068 RESID 46 (D): -0.148 0.023 0.780 -0.681 -1.031 -0.130 RESID 47 (T): -0.714 -2.154 ----- 1.263 1.332 -0.152 RESID 48 (S): -0.695 -0.344 ----- -0.793 ----- 0.033 RESID 49 (K): -1.665 0.586 1.677 -1.666 1.602 -0.273 RESID 50 (W): -0.285 0.098 -1.586 0.082 0.187 -0.866 RESID 51 (N): -0.080 -0.203 0.119 -0.679 -1.408 0.343 RESID 52 (T): 0.144 0.149 -0.644 2.329 -0.767 -0.499 RESID 53 (D): 1.153 -0.118 0.581 0.888 0.020 0.763 RESID 54 (E): -2.371 -0.245 0.884 0.786 0.707 -0.774 RESID 55 (K): -0.068 0.134 0.257 -1.525 -1.245 0.550 RESID 56 (V): 0.322 -0.288 0.409 -0.270 0.384 0.036 RESID 57 (K): 4.973 -0.416 0.070 0.537 0.632 -0.232 RESID 58 (E): -2.932 -0.191 -1.055 0.760 0.327 -0.096 RESID 59 (L): -2.283 0.272 -0.514 -0.901 1.682 -0.500 RESID 60 (L): 0.915 0.014 1.722 0.344 2.191 -0.235 RESID 61 (N): 5.217 -0.145 -0.452 0.973 0.453 1.135 RESID 62 (E): 1.899 0.148 -0.394 0.834 -1.001 0.596 RESID 63 (K): -0.839 0.170 -1.035 -1.474 -0.266 -0.116 RESID 64 (A): -0.436 -0.605 -0.004 2.197 1.914 0.397 RESID 65 (V): -3.976 -0.140 1.934 1.125 -1.140 -0.525 RESID 66 (G): 4.036 ----- ----- 0.433 ----- 0.740 RESID 67 (I): 2.082 0.145 0.414 -1.283 ----- -0.011 RESID 68 (E): 6.090 -0.413 -0.012 2.094 1.853 0.904 RESID 69 (S): -5.555 -0.068 0.475 0.434 0.249 -0.392 RESID 70 (R): -1.513 -0.000 -0.220 0.858 ----- -0.802 RESID 71 (L): -2.141 -0.256 0.444 0.975 -0.322 0.092 RESID 72 (L): -1.171 -0.047 0.861 -0.118 0.809 0.030 RESID 73 (A): 1.834 0.159 1.087 0.646 0.145 -0.541 RESID 74 (I): 0.378 -0.502 1.248 -0.441 ----- -0.552 RESID 75 (A): 4.162 -0.420 0.030 0.758 1.033 0.397 RESID 76 (K): 0.822 -0.394 0.958 0.572 0.499 0.193 RESID 77 (E): -0.218 0.324 -0.331 -0.944 ----- -0.063 RESID 78 (F): -0.794 -0.011 -2.128 ----- ----- 0.105 RESID 79 (H): 2.169 -0.153 ----- 1.259 ----- -0.466 RESID 80 (K): 0.679 -0.079 0.131 1.831 -0.897 -0.097 RESID 81 (L): 0.681 -0.098 -0.827 1.155 -0.541 0.300 RESID 82 (K): 0.173 ----- -1.668 1.333 2.473 -0.217 RESID 83 (S): -0.664 -0.293 -0.941 -0.561 0.347 -0.081 RESID 84 (V): 0.460 -0.224 1.332 1.021 ----- 0.541 RESID 85 (L): 0.244 -0.391 1.020 3.035 3.116 0.021 RESID 86 (C): -2.257 0.040 0.154 1.255 0.402 -0.108 RESID 87 (T): -0.282 -0.439 0.317 0.022 0.219 -0.394 RESID 88 (G): -4.168 ----- 0.284 1.373 ----- 0.027 RESID 89 (V): 0.486 -0.014 -0.167 -0.035 0.826 0.142 RESID 90 (N): 2.685 -0.004 0.191 0.095 -0.864 0.113 RESID 91 (E): 5.434 -0.515 1.270 3.595 ----- 0.375 RESID 92 (T): 1.193 -0.838 ----- ----- ----- 0.169 RESID 93 (P): ----- -0.044 -0.435 -0.231 0.262 ----- RESID 94 (A): -0.556 -0.488 -0.163 1.716 -0.440 -0.205 RESID 95 (H): -5.747 0.216 -2.158 -1.077 2.555 -0.472 RESID 96 (V): -7.453 -0.268 0.524 -0.083 0.148 -0.040 RESID 97 (A): 1.087 -0.210 0.639 0.019 1.036 0.491 RESID 98 (N): -5.056 0.112 0.025 -1.736 -0.257 -0.595 RESID 99 (R): -2.168 0.362 0.420 -0.979 -2.819 -0.575 RESID 100 (V): -2.644 -0.169 -1.888 0.331 -5.622 0.679 RESID 101 (S): 1.929 -1.842 ----- 0.471 ----- 0.545 RESID 102 (P): ----- ----- -0.332 0.622 0.063 ----- RESID 103 (G): -3.274 ----- 1.585 0.271 ----- -0.059 RESID 104 (D): -0.855 0.135 -0.416 -0.131 -0.015 -0.831 RESID 105 (A): -0.127 -0.258 -0.812 0.467 0.755 0.168 RESID 106 (I): -3.203 -0.147 -0.621 0.738 0.390 -0.513 RESID 107 (S): -1.767 -0.002 -0.763 1.179 0.687 0.145 RESID 108 (M): -0.297 -0.459 -3.788 2.932 ----- 0.626 RESID 109 (L): -2.216 -0.243 -0.881 0.403 ----- -1.056 RESID 110 (Y): -3.709 -0.002 0.376 -1.048 1.016 -0.898 RESID 111 (V): 0.593 -0.041 0.306 -0.615 1.017 -0.172 RESID 112 (L): -1.608 0.229 0.076 0.219 -0.701 0.042 RESID 113 (S): -1.362 0.108 0.286 -0.375 0.027 -0.239 RESID 114 (I): 0.641 0.128 1.415 -0.107 0.380 -0.834 RESID 115 (T): 2.385 -0.070 0.761 -0.235 -0.289 0.718 RESID 116 (H): -1.412 -0.532 1.179 3.740 1.286 0.358 RESID 117 (R): 0.821 0.150 1.390 0.456 0.348 -0.635 RESID 118 (E): 0.225 0.058 0.954 0.547 2.107 -0.104 RESID 119 (L): -2.445 -0.088 -0.295 -0.436 0.593 0.492 RESID 120 (S): 2.226 -0.139 -0.299 1.317 -0.327 -0.068 RESID 121 (S): 0.686 0.069 0.614 0.713 -0.162 -0.476 RESID 122 (L): -0.597 0.025 -0.954 0.219 ----- -0.340 RESID 123 (K): 0.582 -0.146 -0.061 0.591 0.317 0.156 RESID 124 (N): -1.618 0.036 0.169 0.576 0.248 -0.631 RESID 125 (K): 2.695 -0.011 -0.930 -0.701 -1.730 0.233 RESID 126 (I): -3.137 0.045 0.155 0.449 0.306 -0.054 RESID 127 (D): -0.666 0.004 -0.495 0.492 0.627 -1.136 RESID 128 (E): -0.894 -0.064 1.528 0.487 0.219 -0.215 RESID 129 (W): 5.498 -0.115 1.183 1.589 1.051 1.036 RESID 130 (K): -3.125 -0.072 -0.107 1.002 1.237 0.506 RESID 131 (K): -1.248 -0.018 0.947 0.216 0.424 -0.156 RESID 132 (V): 2.284 -0.113 0.909 0.989 -0.202 -0.077 RESID 133 (K): 2.399 -0.238 0.910 1.391 0.023 0.248 RESID 134 (A): -1.078 -0.369 0.768 -0.464 1.814 -0.331 RESID 135 (S): -5.914 -0.014 0.395 1.095 -0.054 0.135 RESID 136 (E): 0.973 ----- 0.348 -0.277 0.484 -0.015 RESID 137 (D): 0.086 -0.154 -0.023 0.223 -0.379 -0.093 RESID 138 (G): -0.489 ----- 0.861 0.702 ----- -0.005 RESID 139 (T): 1.639 -0.128 0.311 1.438 0.101 0.610 RESID 140 (K): 2.268 0.045 2.127 0.403 -0.923 0.218 RESID 141 (V): 0.690 -0.477 -0.966 1.521 ----- -0.227 RESID 142 (I): -3.066 -0.108 0.202 0.276 ----- -0.060 RESID 143 (Q): -0.747 0.185 1.554 -0.438 1.429 1.012 RESID 144 (N): -1.526 -0.188 0.005 0.684 0.111 0.026 RESID 145 (I): -10.566 0.342 -1.720 -0.182 -2.844 -0.522 RESID 146 (K): -1.932 -0.307 1.049 1.799 0.379 0.079 RESID 147 (D): 3.468 -0.335 -0.394 1.813 0.397 -0.507 RESID 148 (D): 4.578 0.195 -0.124 -0.483 0.254 0.168 RESID 149 (R): -0.731 0.003 -0.357 0.374 ----- 0.999 RESID 150 (T): -9.264 0.796 0.466 -4.284 2.070 0.362 RESID 151 (N): 1.326 -0.048 0.011 1.127 0.432 0.026 RESID 152 (T): -5.010 -0.066 1.007 -1.370 -0.443 0.135 RESID 153 (W): 0.780 -0.152 ----- 2.071 ----- 0.559 RESID 154 (F): -0.189 0.116 0.592 2.438 ----- -0.748 RESID 155 (V): 7.070 0.486 2.598 0.911 ----- -0.066 RESID 156 (A): 0.794 0.174 -0.769 -0.360 -0.305 0.431 RESID 157 (H): -2.396 0.542 -2.358 -0.442 -2.632 -0.443 RESID 158 (G): -1.823 ----- 0.231 1.208 ----- -0.094 RESID 159 (F): -4.858 0.110 -0.660 -0.122 2.455 -0.166 RESID 160 (K): -4.935 0.374 1.048 -1.143 0.169 0.996 RESID 161 (V): 1.713 -0.329 0.986 2.009 -0.218 0.100 RESID 162 (A): -0.189 -0.134 0.618 0.775 0.131 0.582 RESID 163 (E): -1.865 -0.043 -0.779 -1.186 -0.182 -0.235 RESID 164 (L): 3.538 0.238 1.960 -0.046 -0.073 -0.438 RESID 165 (N): 0.713 -0.213 2.479 -0.028 -0.669 -0.404 RESID 166 (D): -3.622 -0.104 0.393 -0.506 -1.827 -0.171 RESID 167 (V): -1.492 -0.099 -0.685 1.267 -0.641 -0.350 RESID 168 (T): 1.094 0.392 -0.293 -0.598 1.282 -0.170 RESID 169 (L): -6.871 -0.174 1.114 0.422 -0.549 -0.549 RESID 170 (E): -1.374 -0.024 0.475 0.670 1.349 -0.289 RESID 171 (K): -1.009 -0.178 0.419 1.183 ----- 0.230 RESID 172 (L): -2.417 -0.196 -0.627 0.731 0.693 -0.407 RESID 173 (A): -1.617 -0.112 0.954 0.334 -0.028 -0.133 RESID 174 (T): 0.670 -0.117 -0.453 1.531 0.918 -0.037 RESID 175 (V): -4.283 0.244 0.018 -1.109 0.222 -0.266 RESID 176 (V): 0.619 -0.071 0.608 0.657 -0.285 0.030 RESID 177 (N): -1.082 -0.000 0.675 0.008 0.214 -0.260 RESID 178 (E): -0.161 -0.191 -0.359 1.118 -0.051 0.245 RESID 179 (L): 0.385 0.162 -0.871 0.807 0.785 -0.461 RESID 180 (V): 0.426 -0.733 -0.332 1.623 0.453 -0.024 RESID 181 (S): -2.005 0.054 -0.987 -0.700 0.390 -0.037 RESID 182 (H): 0.265 -0.377 2.152 2.190 1.875 -0.244 RESID 183 (K): 0.050 -0.066 1.120 0.050 -0.236 -0.145 RESID 184 (D): 3.444 0.213 0.716 1.490 0.165 2.888 RESID 185 (M): 2.446 0.143 -0.218 -0.491 2.163 -0.525 RESID 186 (I): -0.608 -0.356 1.337 0.808 ----- -0.313 RESID 187 (Y): -2.954 -0.049 1.570 0.495 7.322 -0.130 RESID 188 (I): 1.599 0.126 -0.775 1.532 0.577 -0.294 RESID 189 (N): -1.752 -0.027 1.457 0.452 -0.130 0.058 RESID 190 (D): -0.434 -0.052 0.380 0.178 0.255 -0.064 RESID 191 (A): 0.086 -0.020 0.824 0.117 -0.079 0.408 RESID 192 (M): -3.175 0.406 0.343 -2.028 ----- -0.320 RESID 193 (K): 1.740 0.318 -0.273 -0.192 0.414 -0.926 RESID 194 (Q): -2.495 0.283 -1.030 -1.101 0.756 0.281 RESID 195 (N): -1.284 0.733 -1.109 -0.762 ----- 0.162 RESID 196 (V): 2.480 0.159 ----- -0.434 ----- 0.021 RESID 197 (D): 0.690 0.065 -1.238 -1.621 0.401 0.003 RESID 198 (K): -2.709 0.144 -1.693 -1.886 0.538 0.158 RESID 199 (W): 1.945 0.215 -1.582 -1.131 1.178 -0.793 RESID 200 (T): -1.345 0.362 -0.763 -3.439 2.334 -0.234 RESID 201 (K): 0.397 -0.358 -0.813 -0.016 0.928 0.803 RESID 202 (E): -0.748 -0.110 -0.334 -0.349 0.017 -0.173 RESID 203 (E): 1.544 0.092 -0.574 -0.797 0.395 -0.797 RESID 204 (S): 0.673 -0.143 -0.194 -0.063 1.622 0.213 RESID 205 (E): -1.156 -0.043 0.006 -0.455 -0.089 -0.313 RESID 206 (R): 0.533 -0.061 -0.222 -0.282 0.438 -0.552 RESID 207 (L): 1.307 -0.234 0.060 0.251 1.029 -0.595 RESID 208 (A): -0.677 0.024 0.122 -0.173 0.381 0.251 RESID 209 (M): -1.628 0.156 -0.230 -1.086 -0.162 -0.399 RESID 210 (M): 0.940 -0.029 -0.542 -1.495 0.258 -0.607 RESID 211 (A): 1.199 -0.232 -0.603 -0.364 0.757 0.114 RESID 212 (E): 0.690 0.075 -1.072 -0.428 0.741 0.244 RESID 213 (Q): 0.552 0.106 0.617 -0.522 -0.825 0.264 RESID 214 (G): 2.597 ----- 1.003 0.706 ----- -0.114 RESID 215 (I): 4.591 -0.334 1.767 0.996 -1.886 -0.197 RESID 216 (S): 2.472 0.105 0.846 1.163 0.549 0.325 RESID 217 (G): 0.238 ----- 1.311 0.411 ----- -0.094 RESID 218 (A): -1.779 -0.197 2.475 0.908 -1.143 0.367 RESID 219 (K): -3.411 -0.200 0.518 1.358 -2.510 0.148 RESID 220 (G): -1.354 ----- 0.699 0.539 ----- -0.244 RESID 221 (K): -0.301 -0.175 1.057 0.475 -0.938 0.316 RESID 222 (K): 0.504 -0.074 -0.176 -0.095 -0.012 -0.408 DATA CS_STAT_INFO N RMS: 2.720 ppm Count: 218 Average Difference: 0.589 +/- 2.661 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 227 Average Difference: 0.056 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 0.972 ppm Count: 207 Average Difference: -0.163 +/- 0.960 ppm DATA CS_STAT_INFO CA RMS: 1.141 ppm Count: 213 Average Difference: -0.347 +/- 1.089 ppm DATA CS_STAT_INFO CB RMS: 1.369 ppm Count: 175 Average Difference: -0.279 +/- 1.344 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 218 Average Difference: 0.028 +/- 0.475 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.245 4.245 4.760 -0.515 RESID 2 (S): CA 58.820 58.820 57.902 0.918 RESID 2 (S): CB 64.100 64.100 63.590 0.510 RESID 3 (G): N 110.620 110.620 113.169 -2.549 RESID 3 (G): C 174.320 174.320 173.296 1.024 RESID 3 (G): CA 45.560 45.560 44.272 1.288 RESID 3 (G): H 8.380 8.380 8.427 -0.047 RESID 4 (I): N 119.570 119.570 118.248 1.322 RESID 4 (I): HA 4.129 4.129 4.466 -0.337 RESID 4 (I): C 176.560 176.560 175.017 1.543 RESID 4 (I): CA 61.650 61.650 61.183 0.467 RESID 4 (I): CB 38.820 38.820 37.545 1.275 RESID 4 (I): H 7.943 7.943 8.143 -0.200 RESID 5 (E): N 124.160 124.160 127.441 -3.281 RESID 5 (E): HA 4.244 4.244 4.603 -0.359 RESID 5 (E): C 177.130 177.130 176.086 1.044 RESID 5 (E): CA 57.330 57.330 56.213 1.117 RESID 5 (E): CB 33.380 33.380 31.241 2.139 RESID 5 (E): H 8.528 8.528 8.664 -0.136 RESID 6 (G): N 109.710 109.710 112.218 -2.508 RESID 6 (G): C 173.890 173.890 173.763 0.127 RESID 6 (G): CA 45.600 45.600 45.167 0.433 RESID 6 (G): H 8.327 8.327 8.619 -0.292 RESID 7 (C): N 120.930 120.930 122.548 -1.618 RESID 7 (C): H 8.611 8.611 8.306 0.305 RESID 8 (T): N 115.240 115.240 122.872 -7.632 RESID 8 (T): HA 4.344 4.344 4.456 -0.112 RESID 8 (T): H 8.341 8.341 8.442 -0.101 RESID 9 (E): N 122.780 122.780 127.136 -4.356 RESID 9 (E): H 8.446 8.446 8.665 -0.219 RESID 10 (D): N 120.950 120.950 126.543 -5.593 RESID 10 (D): HA 4.544 4.544 4.684 -0.140 RESID 10 (D): H 8.168 8.168 8.209 -0.041 RESID 11 (E): N 121.130 121.130 126.045 -4.915 RESID 11 (E): HA 4.209 4.209 4.071 0.138 RESID 11 (E): H 8.225 8.225 8.649 -0.424 RESID 12 (K): N 121.960 121.960 118.467 3.493 RESID 12 (K): HA 4.282 4.282 3.991 0.291 RESID 12 (K): C 176.830 176.830 175.367 1.463 RESID 12 (K): H 8.236 8.236 8.355 -0.119 RESID 13 (R): N 122.180 122.180 120.538 1.642 RESID 13 (R): HA 4.323 4.323 4.413 -0.090 RESID 13 (R): C 176.190 176.190 175.971 0.219 RESID 13 (R): CA 56.560 56.560 55.461 1.099 RESID 13 (R): CB 31.320 31.320 30.441 0.879 RESID 13 (R): H 8.206 8.206 8.111 0.095 RESID 14 (D): N 121.150 121.150 124.002 -2.852 RESID 14 (D): HA 4.620 4.620 4.523 0.097 RESID 14 (D): C 176.260 176.260 175.480 0.780 RESID 14 (D): CA 54.670 54.670 54.623 0.047 RESID 14 (D): CB 41.380 41.380 41.232 0.148 RESID 14 (D): H 8.316 8.316 8.741 -0.425 RESID 15 (S): N 115.650 115.650 115.847 -0.197 RESID 15 (S): HA 4.432 4.432 4.230 0.202 RESID 15 (S): C 174.600 174.600 173.793 0.807 RESID 15 (S): CA 58.780 58.780 58.777 0.003 RESID 15 (S): CB 64.020 64.020 62.704 1.316 RESID 15 (S): H 8.138 8.138 8.573 -0.435 RESID 16 (V): N 121.790 121.790 123.366 -1.576 RESID 16 (V): HA 4.093 4.093 4.018 0.075 RESID 16 (V): C 176.210 176.210 175.697 0.513 RESID 16 (V): CA 62.720 62.720 62.489 0.232 RESID 16 (V): H 8.058 8.058 8.338 -0.280 RESID 17 (V): N 123.660 123.660 130.287 -6.627 RESID 17 (V): HA 4.065 4.065 4.028 0.037 RESID 17 (V): C 176.130 176.130 175.666 0.464 RESID 17 (V): CA 62.590 62.590 62.862 -0.272 RESID 17 (V): CB 32.900 32.900 30.742 2.158 RESID 17 (V): H 8.090 8.090 8.411 -0.321 RESID 18 (E): N 125.070 125.070 128.213 -3.143 RESID 18 (E): HA 4.245 4.245 4.679 -0.434 RESID 18 (E): C 176.960 176.960 175.762 1.198 RESID 18 (E): CA 56.940 56.940 55.685 1.255 RESID 18 (E): CB 30.450 30.450 32.250 -1.800 RESID 18 (E): H 8.397 8.397 8.629 -0.232 RESID 19 (G): N 110.370 110.370 110.094 0.276 RESID 19 (G): C 174.020 174.020 173.272 0.748 RESID 19 (G): CA 45.520 45.520 45.304 0.216 RESID 19 (G): H 8.353 8.353 8.743 -0.390 RESID 20 (A): N 123.490 123.490 124.631 -1.141 RESID 20 (A): HA 4.294 4.294 4.609 -0.315 RESID 20 (A): C 177.730 177.730 176.455 1.275 RESID 20 (A): CA 52.880 52.880 51.981 0.899 RESID 20 (A): CB 19.710 19.710 20.537 -0.827 RESID 20 (A): H 8.046 8.046 8.015 0.031 RESID 21 (T): N 112.200 112.200 113.677 -1.477 RESID 21 (T): HA 4.266 4.266 4.514 -0.248 RESID 21 (T): C 174.470 174.470 174.794 -0.324 RESID 21 (T): CA 61.900 61.900 61.342 0.558 RESID 21 (T): CB 69.940 69.940 70.059 -0.119 RESID 21 (T): H 7.939 7.939 8.160 -0.221 RESID 22 (S): N 117.710 117.710 118.393 -0.683 RESID 22 (S): HA 4.461 4.461 4.469 -0.008 RESID 22 (S): C 174.740 174.740 175.168 -0.428 RESID 22 (S): CA 58.310 58.310 58.674 -0.364 RESID 22 (S): CB 64.330 64.330 63.267 1.063 RESID 22 (S): H 8.122 8.122 8.421 -0.299 RESID 23 (V): N 120.800 120.800 121.991 -1.191 RESID 23 (V): HA 4.072 4.072 4.118 -0.046 RESID 23 (V): C 175.890 175.890 175.437 0.453 RESID 23 (V): CA 62.890 62.890 61.807 1.083 RESID 23 (V): CB 32.820 32.820 32.019 0.801 RESID 23 (V): H 8.099 8.099 7.852 0.247 RESID 24 (E): N 123.090 123.090 119.382 3.708 RESID 24 (E): HA 4.201 4.201 4.467 -0.266 RESID 24 (E): C 175.940 175.940 175.130 0.810 RESID 24 (E): CA 56.560 56.560 54.971 1.589 RESID 24 (E): CB 30.530 30.530 32.485 -1.955 RESID 24 (E): H 8.294 8.294 7.611 0.683 RESID 25 (A): N 124.300 124.300 126.769 -2.469 RESID 25 (A): HA 4.303 4.303 4.463 -0.160 RESID 25 (A): C 177.580 177.580 176.580 1.000 RESID 25 (A): CA 52.320 52.320 51.413 0.907 RESID 25 (A): CB 19.870 19.870 20.834 -0.964 RESID 25 (A): H 7.887 7.887 8.270 -0.383 RESID 26 (S): N 118.630 118.630 114.047 4.583 RESID 26 (S): HA 4.403 4.403 4.722 -0.319 RESID 26 (S): C 174.930 174.930 176.058 -1.128 RESID 26 (S): CA 57.540 57.540 56.886 0.654 RESID 26 (S): CB 65.360 65.360 64.250 1.110 RESID 26 (S): H 8.614 8.614 9.049 -0.435 RESID 27 (L): N 123.760 123.760 122.777 0.983 RESID 27 (L): HA 4.193 4.193 4.022 0.171 RESID 27 (L): C 177.730 177.730 178.770 -1.040 RESID 27 (L): CA 58.480 58.480 57.678 0.802 RESID 27 (L): CB 39.990 39.990 40.274 -0.284 RESID 27 (L): H 9.040 9.040 8.319 0.721 RESID 28 (K): N 117.640 117.640 119.805 -2.165 RESID 28 (K): HA 3.290 3.290 3.410 -0.120 RESID 28 (K): C 178.000 178.000 178.569 -0.569 RESID 28 (K): CA 60.920 60.920 59.327 1.593 RESID 28 (K): CB 32.300 32.300 31.636 0.664 RESID 28 (K): H 7.465 7.465 7.207 0.258 RESID 29 (E): N 118.120 118.120 117.887 0.233 RESID 29 (E): HA 4.013 4.013 4.063 -0.050 RESID 29 (E): C 180.120 180.120 179.305 0.815 RESID 29 (E): CA 59.510 59.510 59.702 -0.192 RESID 29 (E): H 7.496 7.496 8.383 -0.887 RESID 30 (Q): N 120.700 120.700 120.418 0.282 RESID 30 (Q): HA 4.016 4.016 4.142 -0.126 RESID 30 (Q): C 178.150 178.150 178.409 -0.259 RESID 30 (Q): CA 60.060 60.060 58.715 1.345 RESID 30 (Q): CB 29.270 29.270 28.272 0.998 RESID 30 (Q): H 8.619 8.619 7.974 0.645 RESID 31 (I): N 118.240 118.240 120.061 -1.821 RESID 31 (I): HA 3.789 3.789 3.840 -0.051 RESID 31 (I): C 177.900 177.900 178.078 -0.178 RESID 31 (I): CA 65.240 65.240 64.256 0.984 RESID 31 (I): CB 30.610 30.610 36.754 -6.144 RESID 31 (I): H 8.556 8.556 8.481 0.075 RESID 32 (D): N 119.490 119.490 120.947 -1.457 RESID 32 (D): HA 4.289 4.289 4.443 -0.154 RESID 32 (D): C 178.490 178.490 178.578 -0.088 RESID 32 (D): CA 58.140 58.140 58.194 -0.054 RESID 32 (D): CB 41.270 41.270 41.074 0.196 RESID 32 (D): H 8.392 8.392 8.251 0.141 RESID 33 (W): N 121.060 121.060 122.742 -1.682 RESID 33 (W): HA 4.116 4.116 4.392 -0.276 RESID 33 (W): C 179.730 179.730 178.349 1.381 RESID 33 (W): CA 63.100 63.100 61.292 1.808 RESID 33 (W): H 8.323 8.323 8.107 0.216 RESID 34 (L): N 120.790 120.790 121.871 -1.081 RESID 34 (L): HA 3.808 3.808 4.042 -0.234 RESID 34 (L): C 179.240 179.240 178.836 0.404 RESID 34 (L): CA 58.910 58.910 57.802 1.108 RESID 34 (L): H 9.039 9.039 8.094 0.945 RESID 35 (A): N 119.500 119.500 121.554 -2.054 RESID 35 (A): HA 4.336 4.336 4.235 0.101 RESID 35 (A): C 180.670 180.670 179.396 1.274 RESID 35 (A): CA 55.740 55.740 55.118 0.622 RESID 35 (A): CB 18.760 18.760 18.993 -0.233 RESID 35 (A): H 8.745 8.745 8.535 0.210 RESID 36 (E): N 117.270 117.270 116.854 0.416 RESID 36 (E): HA 4.302 4.302 4.093 0.209 RESID 36 (E): C 177.540 177.540 177.944 -0.404 RESID 36 (E): CA 58.870 58.870 58.205 0.666 RESID 36 (E): CB 29.660 29.660 29.482 0.178 RESID 36 (E): H 7.833 7.833 8.480 -0.647 RESID 37 (R): N 117.340 117.340 118.251 -0.911 RESID 37 (R): HA 4.355 4.355 3.939 0.416 RESID 37 (R): C 177.190 177.190 177.918 -0.728 RESID 37 (R): CA 57.370 57.370 57.738 -0.368 RESID 37 (R): CB 29.980 29.980 30.003 -0.023 RESID 37 (R): H 7.439 7.439 7.585 -0.146 RESID 38 (Y): N 115.590 115.590 118.829 -3.239 RESID 38 (Y): HA 4.557 4.557 4.443 0.114 RESID 38 (Y): C 174.530 174.530 176.291 -1.761 RESID 38 (Y): CA 58.870 58.870 59.752 -0.882 RESID 38 (Y): CB 39.850 39.850 39.555 0.295 RESID 38 (Y): H 7.387 7.387 7.670 -0.283 RESID 39 (S): N 111.080 111.080 114.754 -3.674 RESID 39 (S): HA 4.688 4.688 4.398 0.290 RESID 39 (S): C 173.630 173.630 173.016 0.614 RESID 39 (S): CA 56.980 56.980 57.184 -0.203 RESID 39 (S): CB 64.180 64.180 62.451 1.729 RESID 39 (S): H 7.866 7.866 7.798 0.068 RESID 40 (A): N 124.560 124.560 123.014 1.546 RESID 40 (A): HA 4.068 4.068 4.428 -0.360 RESID 40 (A): C 175.320 175.320 174.609 0.711 RESID 40 (A): CA 52.830 52.830 51.126 1.704 RESID 40 (A): CB 19.710 19.710 21.797 -2.087 RESID 40 (A): H 6.600 6.600 7.033 -0.433 RESID 41 (D): N 117.360 117.360 120.419 -3.059 RESID 41 (D): HA 4.343 4.343 4.808 -0.465 RESID 41 (D): C 177.450 177.450 176.817 0.633 RESID 41 (D): CA 52.700 52.700 52.914 -0.214 RESID 41 (D): CB 40.330 40.330 43.553 -3.223 RESID 41 (D): H 7.983 7.983 8.577 -0.594 RESID 42 (L): N 126.760 126.760 125.045 1.715 RESID 42 (L): HA 4.357 4.357 4.787 -0.430 RESID 42 (L): C 178.110 178.110 177.479 0.631 RESID 42 (L): CA 54.290 54.290 53.592 0.699 RESID 42 (L): CB 41.120 41.120 39.432 1.688 RESID 42 (L): H 8.930 8.930 8.704 0.226 RESID 43 (T): N 116.560 116.560 117.574 -1.014 RESID 43 (T): HA 3.787 3.787 4.131 -0.344 RESID 43 (T): C 175.430 175.430 175.314 0.116 RESID 43 (T): CA 66.570 66.570 65.599 0.971 RESID 43 (T): CB 69.230 69.230 68.700 0.531 RESID 43 (T): H 8.338 8.338 8.002 0.336 RESID 44 (N): N 117.490 117.490 116.447 1.043 RESID 44 (N): HA 4.736 4.736 4.747 -0.011 RESID 44 (N): C 174.620 174.620 174.734 -0.114 RESID 44 (N): CA 53.480 53.480 52.608 0.872 RESID 44 (N): CB 38.590 38.590 38.344 0.246 RESID 44 (N): H 8.511 8.511 8.507 0.004 RESID 45 (K): N 119.040 119.040 121.378 -2.338 RESID 45 (K): HA 4.433 4.433 4.505 -0.072 RESID 45 (K): C 175.320 175.320 175.312 0.008 RESID 45 (K): CA 54.720 54.720 55.321 -0.601 RESID 45 (K): CB 33.850 33.850 33.899 -0.049 RESID 45 (K): H 7.494 7.494 7.632 -0.138 RESID 46 (D): N 122.020 122.020 127.688 -5.668 RESID 46 (D): HA 4.688 4.688 4.705 -0.017 RESID 46 (D): C 177.200 177.200 175.654 1.546 RESID 46 (D): CA 53.050 53.050 54.535 -1.485 RESID 46 (D): CB 40.250 40.250 41.972 -1.722 RESID 46 (D): H 8.480 8.480 8.738 -0.258 RESID 47 (T): N 116.770 116.770 115.550 1.220 RESID 47 (T): HA 2.443 2.443 4.526 -2.083 RESID 47 (T): CA 61.430 61.430 60.919 0.511 RESID 47 (T): CB 68.990 68.990 69.698 -0.708 RESID 47 (T): H 8.032 8.032 8.292 -0.260 RESID 48 (S): N 119.890 119.890 121.889 -1.999 RESID 48 (S): HA 4.071 4.071 4.422 -0.351 RESID 48 (S): CA 57.450 57.450 57.706 -0.256 RESID 48 (S): H 8.280 8.280 8.654 -0.374 RESID 49 (K): N 119.290 119.290 123.283 -3.993 RESID 49 (K): HA 4.587 4.587 3.943 0.644 RESID 49 (K): C 177.220 177.220 175.877 1.343 RESID 49 (K): CA 55.400 55.400 56.741 -1.341 RESID 49 (K): CB 31.800 31.800 32.184 -0.384 RESID 49 (K): H 7.906 7.906 8.475 -0.569 RESID 50 (W): N 121.730 121.730 122.659 -0.929 RESID 50 (W): HA 4.693 4.693 4.521 0.172 RESID 50 (W): C 175.250 175.250 177.196 -1.946 RESID 50 (W): CA 56.600 56.600 55.387 1.213 RESID 50 (W): CB 28.320 28.320 29.300 -0.980 RESID 50 (W): H 7.753 7.753 7.872 -0.119 RESID 51 (N): N 126.500 126.500 124.075 2.425 RESID 51 (N): HA 5.095 5.095 4.967 0.128 RESID 51 (N): C 175.900 175.900 175.994 -0.094 RESID 51 (N): CA 52.410 52.410 52.785 -0.375 RESID 51 (N): CB 36.380 36.380 37.285 -0.905 RESID 51 (N): H 8.963 8.963 8.932 0.031 RESID 52 (T): N 118.050 118.050 116.747 1.303 RESID 52 (T): HA 4.214 4.214 4.258 -0.044 RESID 52 (T): C 174.910 174.910 175.504 -0.594 RESID 52 (T): CA 69.130 69.130 66.645 2.485 RESID 52 (T): CB 68.360 68.360 69.273 -0.913 RESID 52 (T): H 7.685 7.685 8.435 -0.750 RESID 53 (D): N 122.020 122.020 120.438 1.582 RESID 53 (D): HA 4.248 4.248 4.405 -0.157 RESID 53 (D): C 178.620 178.620 177.607 1.013 RESID 53 (D): CA 58.480 58.480 57.146 1.334 RESID 53 (D): CB 40.090 40.090 40.389 -0.299 RESID 53 (D): H 8.916 8.916 8.462 0.454 RESID 54 (E): N 118.130 118.130 120.953 -2.823 RESID 54 (E): HA 3.909 3.909 4.025 -0.116 RESID 54 (E): C 179.260 179.260 178.192 1.068 RESID 54 (E): CA 59.590 59.590 59.418 0.172 RESID 54 (E): CB 30.060 30.060 29.335 0.725 RESID 54 (E): H 7.753 7.753 8.380 -0.627 RESID 55 (K): N 119.200 119.200 119.014 0.186 RESID 55 (K): HA 4.256 4.256 4.160 0.096 RESID 55 (K): C 179.390 179.390 179.068 0.322 RESID 55 (K): CA 57.920 57.920 59.364 -1.444 RESID 55 (K): CB 31.400 31.400 32.577 -1.177 RESID 55 (K): H 8.090 8.090 7.450 0.640 RESID 56 (V): N 116.800 116.800 116.122 0.678 RESID 56 (V): HA 3.735 3.735 4.064 -0.329 RESID 56 (V): C 177.770 177.770 177.359 0.411 RESID 56 (V): CA 65.240 65.240 65.553 -0.313 RESID 56 (V): CB 31.160 31.160 30.988 0.172 RESID 56 (V): H 8.377 8.377 8.183 0.194 RESID 57 (K): N 125.540 125.540 120.569 4.971 RESID 57 (K): HA 4.054 4.054 4.396 -0.342 RESID 57 (K): C 178.370 178.370 178.361 0.009 RESID 57 (K): CA 59.890 59.890 59.087 0.803 RESID 57 (K): CB 32.660 32.660 31.984 0.676 RESID 57 (K): H 8.070 8.070 8.125 -0.055 RESID 58 (E): N 116.720 116.720 119.658 -2.938 RESID 58 (E): HA 4.052 4.052 4.186 -0.134 RESID 58 (E): C 177.170 177.170 178.355 -1.185 RESID 58 (E): CA 59.380 59.380 58.451 0.929 RESID 58 (E): CB 30.060 30.060 29.428 0.632 RESID 58 (E): H 7.511 7.511 7.542 -0.031 RESID 59 (L): N 115.750 115.750 118.396 -2.646 RESID 59 (L): HA 4.556 4.556 4.283 0.273 RESID 59 (L): C 177.370 177.370 177.760 -0.390 RESID 59 (L): CA 56.430 56.430 57.403 -0.973 RESID 59 (L): CB 44.990 44.990 43.083 1.907 RESID 59 (L): H 7.372 7.372 8.015 -0.643 RESID 60 (L): N 114.170 114.170 112.990 1.180 RESID 60 (L): HA 4.542 4.542 4.477 0.065 RESID 60 (L): C 177.110 177.110 175.684 1.426 RESID 60 (L): CA 54.120 54.120 53.780 0.340 RESID 60 (L): CB 45.220 45.220 43.203 2.017 RESID 60 (L): H 7.969 7.969 8.248 -0.279 RESID 61 (N): N 121.520 121.520 117.875 3.645 RESID 61 (N): HA 4.396 4.396 4.362 0.034 RESID 61 (N): C 176.230 176.230 176.688 -0.458 RESID 61 (N): CA 55.060 55.060 55.234 -0.174 RESID 61 (N): CB 38.110 38.110 36.879 1.231 RESID 61 (N): H 8.829 8.829 7.854 0.975 RESID 62 (E): N 123.980 123.980 123.389 0.591 RESID 62 (E): HA 4.252 4.252 4.178 0.074 RESID 62 (E): C 177.770 177.770 178.309 -0.539 RESID 62 (E): CA 59.510 59.510 58.727 0.783 RESID 62 (E): CB 28.400 28.400 28.992 -0.592 RESID 62 (E): H 9.516 9.516 8.944 0.572 RESID 63 (K): N 118.120 118.120 119.481 -1.361 RESID 63 (K): HA 4.421 4.421 4.234 0.187 RESID 63 (K): C 176.470 176.470 177.241 -0.771 RESID 63 (K): CA 57.240 57.240 58.161 -0.921 RESID 63 (K): CB 31.950 31.950 32.497 -0.547 RESID 63 (K): H 7.821 7.821 7.902 -0.081 RESID 64 (A): N 119.880 119.880 119.205 0.675 RESID 64 (A): HA 3.947 3.947 4.584 -0.637 RESID 64 (A): C 176.280 176.280 176.852 -0.572 RESID 64 (A): CA 53.130 53.130 51.206 1.923 RESID 64 (A): CB 20.980 20.980 20.294 0.686 RESID 64 (A): H 7.764 7.764 7.401 0.363 RESID 65 (V): N 116.870 116.870 117.812 -0.942 RESID 65 (V): HA 3.733 3.733 3.974 -0.241 RESID 65 (V): C 178.430 178.430 176.605 1.825 RESID 65 (V): CA 64.980 64.980 63.328 1.652 RESID 65 (V): CB 31.640 31.640 31.074 0.566 RESID 65 (V): H 6.925 6.925 7.280 -0.355 RESID 66 (G): N 119.750 119.750 114.769 4.981 RESID 66 (G): CA 46.420 46.420 44.950 1.470 RESID 66 (G): H 9.513 9.513 8.308 1.205 RESID 67 (I): N 121.870 121.870 119.096 2.774 RESID 67 (I): HA 3.993 3.993 3.935 0.058 RESID 67 (I): C 176.960 176.960 176.233 0.727 RESID 67 (I): CA 61.990 61.990 63.182 -1.192 RESID 67 (I): H 8.067 8.067 8.154 -0.087 RESID 68 (E): N 125.190 125.190 120.919 4.271 RESID 68 (E): HA 3.700 3.700 4.058 -0.358 RESID 68 (E): C 178.240 178.240 178.325 -0.085 RESID 68 (E): CA 61.730 61.730 60.677 1.053 RESID 68 (E): CB 30.060 30.060 28.332 1.728 RESID 68 (E): H 9.761 9.761 8.768 0.993 RESID 69 (S): N 111.880 111.880 113.805 -1.925 RESID 69 (S): HA 4.170 4.170 4.172 -0.002 RESID 69 (S): C 177.070 177.070 176.569 0.501 RESID 69 (S): CA 62.260 62.260 61.075 1.185 RESID 69 (S): CB 63.030 63.030 62.650 0.380 RESID 69 (S): H 8.038 8.038 8.361 -0.323 RESID 70 (R): N 121.310 121.310 123.469 -2.159 RESID 70 (R): HA 4.176 4.176 4.147 0.029 RESID 70 (R): C 178.090 178.090 178.540 -0.450 RESID 70 (R): CA 59.660 59.660 58.647 1.013 RESID 70 (R): H 7.245 7.245 7.529 -0.284 RESID 71 (L): N 117.950 117.950 120.114 -2.164 RESID 71 (L): HA 3.925 3.925 4.048 -0.123 RESID 71 (L): C 179.860 179.860 179.177 0.683 RESID 71 (L): CA 58.850 58.850 57.986 0.864 RESID 71 (L): CB 40.720 40.720 41.737 -1.018 RESID 71 (L): H 8.484 8.484 8.626 -0.142 RESID 72 (L): N 119.480 119.480 120.236 -0.756 RESID 72 (L): HA 3.997 3.997 4.002 -0.005 RESID 72 (L): C 179.330 179.330 178.848 0.482 RESID 72 (L): CA 58.180 58.180 58.396 -0.216 RESID 72 (L): CB 41.840 41.840 40.961 0.879 RESID 72 (L): H 8.455 8.455 8.436 0.019 RESID 73 (A): N 123.470 123.470 121.928 1.542 RESID 73 (A): HA 4.161 4.161 3.937 0.224 RESID 73 (A): C 180.980 180.980 179.723 1.257 RESID 73 (A): CA 55.750 55.750 55.119 0.631 RESID 73 (A): CB 18.480 18.480 18.217 0.263 RESID 73 (A): H 7.649 7.649 8.062 -0.413 RESID 74 (I): N 118.760 118.760 118.960 -0.200 RESID 74 (I): HA 3.294 3.294 3.582 -0.288 RESID 74 (I): C 179.130 179.130 178.017 1.113 RESID 74 (I): CA 63.890 63.890 65.254 -1.364 RESID 74 (I): H 7.796 7.796 7.948 -0.152 RESID 75 (A): N 127.070 127.070 121.992 5.078 RESID 75 (A): HA 3.838 3.838 4.169 -0.331 RESID 75 (A): C 178.840 178.840 178.837 0.003 RESID 75 (A): CA 56.020 56.020 55.113 0.907 RESID 75 (A): CB 19.090 19.090 18.010 1.080 RESID 75 (A): H 8.895 8.895 8.613 0.282 RESID 76 (K): N 120.200 120.200 119.218 0.982 RESID 76 (K): HA 2.765 2.765 3.168 -0.403 RESID 76 (K): C 179.440 179.440 178.543 0.897 RESID 76 (K): CA 60.250 60.250 59.504 0.746 RESID 76 (K): CB 32.530 32.530 32.037 0.493 RESID 76 (K): H 8.150 8.150 7.908 0.242 RESID 77 (E): N 118.400 118.400 118.441 -0.041 RESID 77 (E): HA 4.310 4.310 3.979 0.331 RESID 77 (E): C 178.960 178.960 179.195 -0.235 RESID 77 (E): CA 58.220 58.220 58.955 -0.735 RESID 77 (E): H 7.547 7.547 7.580 -0.033 RESID 78 (F): N 118.020 118.020 118.844 -0.824 RESID 78 (F): HA 4.171 4.171 4.314 -0.143 RESID 78 (F): C 175.570 175.570 178.111 -2.541 RESID 78 (F): H 8.460 8.460 8.261 0.199 RESID 79 (H): N 122.700 122.700 120.715 1.985 RESID 79 (H): HA 4.131 4.131 4.256 -0.125 RESID 79 (H): CA 61.720 61.720 60.853 0.867 RESID 79 (H): H 8.349 8.349 8.799 -0.450 RESID 80 (K): N 120.920 120.920 120.226 0.694 RESID 80 (K): HA 4.146 4.146 4.068 0.078 RESID 80 (K): C 179.530 179.530 179.167 0.363 RESID 80 (K): CA 60.480 60.480 59.641 0.839 RESID 80 (K): CB 31.070 31.070 32.407 -1.337 RESID 80 (K): H 8.256 8.256 8.253 0.003 RESID 81 (L): N 120.720 120.720 119.415 1.305 RESID 81 (L): HA 3.949 3.949 4.214 -0.265 RESID 81 (L): C 177.830 177.830 178.964 -1.134 RESID 81 (L): CA 58.980 58.980 57.239 1.741 RESID 81 (L): CB 41.280 41.280 40.893 0.387 RESID 81 (L): H 8.337 8.337 8.039 0.298 RESID 82 (K): N 120.620 120.620 120.690 -0.070 RESID 82 (K): C 177.190 177.190 178.928 -1.738 RESID 82 (K): CA 60.890 60.890 58.895 1.995 RESID 82 (K): CB 35.030 35.030 32.253 2.777 RESID 82 (K): H 8.349 8.349 8.551 -0.202 RESID 83 (S): N 113.010 113.010 113.797 -0.787 RESID 83 (S): HA 3.959 3.959 4.260 -0.301 RESID 83 (S): C 175.150 175.150 176.291 -1.141 RESID 83 (S): CA 60.920 60.920 61.341 -0.421 RESID 83 (S): CB 63.390 63.390 63.142 0.248 RESID 83 (S): H 8.335 8.335 8.329 0.006 RESID 84 (V): N 120.960 120.960 120.538 0.422 RESID 84 (V): HA 3.851 3.851 4.060 -0.209 RESID 84 (V): C 178.670 178.670 177.120 1.550 RESID 84 (V): CA 65.280 65.280 64.138 1.142 RESID 84 (V): H 7.762 7.762 7.317 0.445 RESID 85 (L): N 118.800 118.800 119.745 -0.945 RESID 85 (L): HA 4.038 4.038 4.516 -0.478 RESID 85 (L): C 177.110 177.110 175.702 1.408 RESID 85 (L): CA 58.480 58.480 55.714 2.766 RESID 85 (L): CB 45.770 45.770 43.153 2.617 RESID 85 (L): H 8.195 8.195 7.899 0.296 RESID 86 (C): N 115.230 115.230 117.869 -2.639 RESID 86 (C): HA 5.066 5.066 5.093 -0.027 RESID 86 (C): C 174.420 174.420 174.447 -0.027 RESID 86 (C): CA 58.950 58.950 57.488 1.462 RESID 86 (C): CB 30.140 30.140 28.923 1.217 RESID 86 (C): H 8.461 8.461 8.418 0.043 RESID 87 (T): N 116.950 116.950 118.425 -1.475 RESID 87 (T): HA 3.916 3.916 4.335 -0.419 RESID 87 (T): C 175.890 175.890 175.679 0.211 RESID 87 (T): CA 62.800 62.800 63.280 -0.480 RESID 87 (T): CB 69.470 69.470 69.370 0.100 RESID 87 (T): H 8.118 8.118 8.692 -0.574 RESID 88 (G): N 111.400 111.400 114.150 -2.750 RESID 88 (G): C 174.280 174.280 174.136 0.144 RESID 88 (G): CA 46.500 46.500 45.226 1.274 RESID 88 (G): H 8.699 8.699 8.615 0.084 RESID 89 (V): N 121.000 121.000 122.621 -1.621 RESID 89 (V): HA 4.108 4.108 4.110 -0.002 RESID 89 (V): C 175.190 175.190 175.595 -0.405 RESID 89 (V): CA 61.690 61.690 61.666 0.024 RESID 89 (V): CB 33.530 33.530 32.432 1.098 RESID 89 (V): H 7.719 7.719 7.409 0.310 RESID 90 (N): N 127.350 127.350 124.866 2.484 RESID 90 (N): HA 4.699 4.699 4.654 0.045 RESID 90 (N): C 175.920 175.920 175.031 0.889 RESID 90 (N): CA 53.480 53.480 53.678 -0.198 RESID 90 (N): CB 39.140 39.140 39.477 -0.337 RESID 90 (N): H 8.694 8.694 8.510 0.184 RESID 91 (E): N 125.380 125.380 116.783 8.597 RESID 91 (E): HA 4.005 4.005 4.528 -0.523 RESID 91 (E): C 177.050 177.050 175.594 1.456 RESID 91 (E): CA 60.190 60.190 55.876 4.314 RESID 91 (E): H 8.954 8.954 8.725 0.229 RESID 92 (T): N 115.220 115.220 118.017 -2.797 RESID 92 (T): HA 3.997 3.997 4.815 -0.818 RESID 92 (T): H 8.242 8.242 7.570 0.672 RESID 93 (P): HA 4.536 4.536 4.642 -0.106 RESID 93 (P): C 175.490 175.490 176.330 -0.840 RESID 93 (P): CA 62.030 62.030 62.455 -0.424 RESID 93 (P): CB 32.660 32.660 32.633 0.027 RESID 94 (A): N 121.640 121.640 126.738 -5.098 RESID 94 (A): HA 3.806 3.806 4.295 -0.489 RESID 94 (A): C 177.410 177.410 176.306 1.104 RESID 94 (A): CA 54.370 54.370 52.387 1.983 RESID 94 (A): CB 19.000 19.000 19.735 -0.735 RESID 94 (A): H 8.323 8.323 8.597 -0.274 RESID 95 (H): N 113.670 113.670 118.461 -4.791 RESID 95 (H): HA 4.699 4.699 4.669 0.030 RESID 95 (H): C 171.290 171.290 172.770 -1.480 RESID 95 (H): CA 54.460 54.460 54.812 -0.352 RESID 95 (H): CB 31.320 31.320 30.402 0.918 RESID 95 (H): H 7.577 7.577 7.954 -0.377 RESID 96 (V): N 117.190 117.190 123.557 -6.367 RESID 96 (V): HA 4.123 4.123 4.743 -0.620 RESID 96 (V): C 176.040 176.040 175.487 0.553 RESID 96 (V): CA 60.450 60.450 59.865 0.585 RESID 96 (V): CB 34.480 34.480 33.474 1.006 RESID 96 (V): H 7.685 7.685 8.129 -0.444 RESID 97 (A): N 131.340 131.340 130.034 1.306 RESID 97 (A): HA 4.276 4.276 4.361 -0.085 RESID 97 (A): C 176.900 176.900 176.857 0.043 RESID 97 (A): CA 52.920 52.920 51.665 1.255 RESID 97 (A): CB 20.820 20.820 19.371 1.449 RESID 97 (A): H 8.716 8.716 8.024 0.692 RESID 98 (N): N 114.170 114.170 120.333 -6.163 RESID 98 (N): HA 4.807 4.807 4.679 0.128 RESID 98 (N): C 174.340 174.340 174.055 0.285 RESID 98 (N): CA 52.190 52.190 53.705 -1.515 RESID 98 (N): CB 38.980 38.980 38.928 0.052 RESID 98 (N): H 7.940 7.940 8.610 -0.670 RESID 99 (R): N 116.590 116.590 119.110 -2.520 RESID 99 (R): HA 4.906 4.906 4.463 0.443 RESID 99 (R): C 174.680 174.680 174.183 0.497 RESID 99 (R): CA 53.520 53.520 54.605 -1.085 RESID 99 (R): CB 29.430 29.430 30.833 -1.403 RESID 99 (R): H 7.399 7.399 7.770 -0.371 RESID 100 (V): N 120.070 120.070 124.641 -4.571 RESID 100 (V): HA 4.327 4.327 4.533 -0.206 RESID 100 (V): C 173.720 173.720 175.490 -1.770 RESID 100 (V): CA 61.390 61.390 61.018 0.372 RESID 100 (V): CB 29.110 29.110 34.599 -5.489 RESID 100 (V): H 9.373 9.373 8.734 0.639 RESID 101 (S): N 125.790 125.790 123.768 2.022 RESID 101 (S): HA 2.919 2.919 4.794 -1.875 RESID 101 (S): CA 57.280 57.280 56.402 0.878 RESID 101 (S): H 8.973 8.973 9.009 -0.036 RESID 102 (P): C 178.090 178.090 177.990 0.100 RESID 102 (P): CA 66.350 66.350 65.458 0.892 RESID 102 (P): CB 31.800 31.800 31.768 0.031 RESID 103 (G): N 102.700 102.700 105.129 -2.429 RESID 103 (G): C 177.150 177.150 175.661 1.489 RESID 103 (G): CA 47.060 47.060 45.888 1.172 RESID 103 (G): H 8.323 8.323 8.143 0.180 RESID 104 (D): N 122.030 122.030 124.361 -2.331 RESID 104 (D): HA 4.561 4.561 4.637 -0.076 RESID 104 (D): C 178.220 178.220 178.646 -0.426 RESID 104 (D): CA 57.240 57.240 57.228 0.012 RESID 104 (D): CB 40.480 40.480 40.540 -0.060 RESID 104 (D): H 7.441 7.441 8.404 -0.963 RESID 105 (A): N 123.060 123.060 122.704 0.356 RESID 105 (A): HA 3.822 3.822 4.145 -0.323 RESID 105 (A): C 178.600 178.600 179.494 -0.894 RESID 105 (A): CA 55.960 55.960 55.278 0.682 RESID 105 (A): CB 19.240 19.240 18.294 0.946 RESID 105 (A): H 8.679 8.679 8.369 0.310 RESID 106 (I): N 115.380 115.380 118.021 -2.641 RESID 106 (I): HA 3.677 3.677 3.419 0.258 RESID 106 (I): C 177.980 177.980 178.140 -0.160 RESID 106 (I): CA 64.510 64.510 64.987 -0.477 RESID 106 (I): CB 36.770 36.770 37.410 -0.640 RESID 106 (I): H 7.525 7.525 7.748 -0.223 RESID 107 (S): N 114.190 114.190 116.124 -1.934 RESID 107 (S): HA 4.211 4.211 4.193 0.018 RESID 107 (S): C 176.550 176.550 176.858 -0.308 RESID 107 (S): CA 63.310 63.310 61.915 1.395 RESID 107 (S): CB 63.860 63.860 63.024 0.836 RESID 107 (S): H 7.823 7.823 7.489 0.334 RESID 108 (M): N 121.050 121.050 121.644 -0.594 RESID 108 (M): HA 4.034 4.034 4.340 -0.306 RESID 108 (M): C 174.960 174.960 178.301 -3.341 RESID 108 (M): CA 60.880 60.880 58.285 2.595 RESID 108 (M): H 9.214 9.214 8.517 0.697 RESID 109 (L): N 117.910 117.910 118.982 -1.072 RESID 109 (L): HA 3.839 3.839 4.119 -0.280 RESID 109 (L): C 178.280 178.280 179.613 -1.333 RESID 109 (L): CA 58.950 58.950 57.857 1.093 RESID 109 (L): H 7.973 7.973 8.524 -0.551 RESID 110 (Y): N 115.370 115.370 119.370 -4.000 RESID 110 (Y): HA 4.155 4.155 4.182 -0.027 RESID 110 (Y): C 178.640 178.640 178.269 0.371 RESID 110 (Y): CA 61.950 61.950 62.796 -0.846 RESID 110 (Y): CB 38.900 38.900 38.179 0.721 RESID 110 (Y): H 7.288 7.288 8.243 -0.955 RESID 111 (V): N 120.060 120.060 119.711 0.349 RESID 111 (V): HA 3.593 3.593 3.606 -0.013 RESID 111 (V): C 178.350 178.350 177.709 0.641 RESID 111 (V): CA 66.520 66.520 67.598 -1.078 RESID 111 (V): CB 32.270 32.270 31.348 0.922 RESID 111 (V): H 8.456 8.456 8.779 -0.323 RESID 112 (L): N 118.770 118.770 119.359 -0.589 RESID 112 (L): HA 4.059 4.059 3.860 0.199 RESID 112 (L): C 178.730 178.730 179.260 -0.530 RESID 112 (L): CA 58.610 58.610 58.197 0.413 RESID 112 (L): CB 40.560 40.560 41.060 -0.500 RESID 112 (L): H 8.758 8.758 8.337 0.421 RESID 113 (S): N 114.190 114.190 114.545 -0.355 RESID 113 (S): HA 4.299 4.299 4.243 0.056 RESID 113 (S): C 176.870 176.870 176.583 0.287 RESID 113 (S): CA 62.330 62.330 61.310 1.020 RESID 113 (S): CB 63.070 63.070 62.989 0.081 RESID 113 (S): H 7.437 7.437 7.675 -0.238 RESID 114 (I): N 123.670 123.670 122.584 1.086 RESID 114 (I): HA 3.950 3.950 3.705 0.245 RESID 114 (I): C 178.540 178.540 177.745 0.795 RESID 114 (I): CA 64.430 64.430 65.376 -0.946 RESID 114 (I): CB 38.430 38.430 37.905 0.525 RESID 114 (I): H 7.482 7.482 8.154 -0.672 RESID 115 (T): N 119.290 119.290 116.853 2.437 RESID 115 (T): HA 3.925 3.925 4.030 -0.105 RESID 115 (T): C 177.240 177.240 176.389 0.851 RESID 115 (T): CA 67.550 67.550 67.613 -0.063 RESID 115 (T): CB 68.280 68.280 68.474 -0.194 RESID 115 (T): H 9.013 9.013 8.744 0.269 RESID 116 (H): N 119.810 119.810 120.393 -0.583 RESID 116 (H): HA 3.936 3.936 4.369 -0.433 RESID 116 (H): C 178.130 178.130 177.249 0.881 RESID 116 (H): CA 62.540 62.540 60.133 2.407 RESID 116 (H): CB 31.640 31.640 30.158 1.482 RESID 116 (H): H 8.942 8.942 8.037 0.905 RESID 117 (R): N 121.200 121.200 120.881 0.319 RESID 117 (R): HA 4.114 4.114 4.198 -0.084 RESID 117 (R): C 179.800 179.800 178.733 1.067 RESID 117 (R): CA 60.230 60.230 59.669 0.561 RESID 117 (R): CB 30.610 30.610 30.481 0.129 RESID 117 (R): H 7.455 7.455 7.943 -0.488 RESID 118 (E): N 119.840 119.840 120.365 -0.525 RESID 118 (E): HA 4.472 4.472 4.293 0.179 RESID 118 (E): C 180.390 180.390 179.094 1.296 RESID 118 (E): CA 59.340 59.340 59.207 0.133 RESID 118 (E): CB 31.400 31.400 29.367 2.033 RESID 118 (E): H 8.416 8.416 8.501 -0.085 RESID 119 (L): N 119.370 119.370 121.315 -1.945 RESID 119 (L): HA 4.123 4.123 3.953 0.170 RESID 119 (L): C 178.920 178.920 179.331 -0.411 RESID 119 (L): CA 57.450 57.450 58.004 -0.554 RESID 119 (L): CB 42.380 42.380 41.617 0.763 RESID 119 (L): H 9.099 9.099 8.687 0.412 RESID 120 (S): N 117.210 117.210 113.897 3.313 RESID 120 (S): HA 3.967 3.967 4.054 -0.087 RESID 120 (S): C 176.280 176.280 176.615 -0.335 RESID 120 (S): CA 63.140 63.140 61.770 1.370 RESID 120 (S): CB 62.600 62.600 62.625 -0.025 RESID 120 (S): H 8.267 8.267 8.430 -0.163 RESID 121 (S): N 118.370 118.370 118.958 -0.588 RESID 121 (S): HA 4.296 4.296 4.291 0.005 RESID 121 (S): C 177.070 177.070 176.371 0.699 RESID 121 (S): CA 61.990 61.990 60.941 1.049 RESID 121 (S): CB 62.990 62.990 63.121 -0.131 RESID 121 (S): H 7.787 7.787 7.986 -0.199 RESID 122 (L): N 123.680 123.680 122.861 0.819 RESID 122 (L): HA 3.182 3.182 3.039 0.143 RESID 122 (L): C 176.810 176.810 177.770 -0.960 RESID 122 (L): CA 57.710 57.710 57.511 0.199 RESID 122 (L): H 7.920 7.920 8.728 -0.808 RESID 123 (K): N 119.980 119.980 119.288 0.692 RESID 123 (K): HA 3.602 3.602 3.771 -0.169 RESID 123 (K): C 178.330 178.330 178.622 -0.292 RESID 123 (K): CA 60.490 60.490 59.280 1.210 RESID 123 (K): CB 32.270 32.270 31.813 0.457 RESID 123 (K): H 8.237 8.237 8.295 -0.058 RESID 124 (N): N 116.180 116.180 116.974 -0.794 RESID 124 (N): HA 4.335 4.335 4.359 -0.024 RESID 124 (N): C 177.770 177.770 177.597 0.173 RESID 124 (N): CA 56.260 56.260 56.225 0.035 RESID 124 (N): CB 38.270 38.270 38.562 -0.292 RESID 124 (N): H 7.324 7.324 7.943 -0.619 RESID 125 (K): N 122.150 122.150 119.733 2.417 RESID 125 (K): HA 3.350 3.350 3.711 -0.361 RESID 125 (K): C 177.200 177.200 177.545 -0.345 RESID 125 (K): CA 56.940 56.940 57.559 -0.619 RESID 125 (K): CB 29.510 29.510 31.519 -2.009 RESID 125 (K): H 7.732 7.732 7.656 0.076 RESID 126 (I): N 118.400 118.400 119.825 -1.425 RESID 126 (I): HA 3.566 3.566 2.928 0.638 RESID 126 (I): C 177.540 177.540 176.401 1.139 RESID 126 (I): CA 66.310 66.310 63.528 2.782 RESID 126 (I): CB 37.800 37.800 37.907 -0.107 RESID 126 (I): H 8.116 8.116 8.119 -0.003 RESID 127 (D): N 117.970 117.970 120.502 -2.532 RESID 127 (D): HA 4.296 4.296 4.156 0.140 RESID 127 (D): C 178.620 178.620 178.057 0.563 RESID 127 (D): CA 58.100 58.100 57.716 0.384 RESID 127 (D): CB 40.640 40.640 40.642 -0.002 RESID 127 (D): H 7.191 7.191 8.026 -0.835 RESID 128 (E): N 119.560 119.560 119.792 -0.232 RESID 128 (E): HA 3.935 3.935 3.974 -0.039 RESID 128 (E): C 180.480 180.480 178.805 1.675 RESID 128 (E): CA 59.640 59.640 59.098 0.542 RESID 128 (E): CB 29.740 29.740 29.543 0.197 RESID 128 (E): H 7.245 7.245 7.339 -0.094 RESID 129 (W): N 123.190 123.190 116.852 6.338 RESID 129 (W): HA 4.580 4.580 4.646 -0.066 RESID 129 (W): C 179.350 179.350 177.817 1.533 RESID 129 (W): CA 58.610 58.610 56.973 1.637 RESID 129 (W): CB 29.980 29.980 28.957 1.022 RESID 129 (W): H 8.934 8.934 6.973 1.961 RESID 130 (K): N 118.150 118.150 120.883 -2.733 RESID 130 (K): HA 4.080 4.080 4.078 0.002 RESID 130 (K): C 177.430 177.430 177.551 -0.121 RESID 130 (K): CA 59.080 59.080 58.681 0.399 RESID 130 (K): CB 33.380 33.380 32.269 1.111 RESID 130 (K): H 8.694 8.694 7.773 0.921 RESID 131 (K): N 116.980 116.980 116.479 0.501 RESID 131 (K): HA 4.200 4.200 4.160 0.040 RESID 131 (K): C 177.070 177.070 177.303 -0.233 RESID 131 (K): CA 57.370 57.370 56.766 0.604 RESID 131 (K): CB 33.300 33.300 32.646 0.654 RESID 131 (K): H 7.432 7.432 7.631 -0.199 RESID 132 (V): N 120.920 120.920 120.957 -0.037 RESID 132 (V): HA 3.828 3.828 4.013 -0.185 RESID 132 (V): C 176.230 176.230 174.889 1.341 RESID 132 (V): CA 64.850 64.850 62.844 2.006 RESID 132 (V): CB 31.480 31.480 31.457 0.023 RESID 132 (V): H 7.242 7.242 7.437 -0.195 RESID 133 (K): N 128.310 128.310 127.582 0.728 RESID 133 (K): HA 4.469 4.469 4.547 -0.078 RESID 133 (K): C 175.720 175.720 175.275 0.445 RESID 133 (K): CA 55.360 55.360 54.059 1.301 RESID 133 (K): CB 34.720 34.720 33.857 0.863 RESID 133 (K): H 8.297 8.297 7.857 0.440 RESID 134 (A): N 123.150 123.150 123.527 -0.377 RESID 134 (A): HA 4.317 4.317 4.845 -0.528 RESID 134 (A): C 178.010 178.010 177.843 0.167 RESID 134 (A): CA 52.450 52.450 52.264 0.186 RESID 134 (A): CB 19.480 19.480 18.408 1.072 RESID 134 (A): H 8.215 8.215 8.165 0.050 RESID 135 (S): N 114.370 114.370 120.237 -5.867 RESID 135 (S): HA 4.698 4.698 4.555 0.143 RESID 135 (S): C 175.360 175.360 175.891 -0.531 RESID 135 (S): CA 57.670 57.670 56.989 0.681 RESID 135 (S): CB 65.200 65.200 65.128 0.072 RESID 135 (S): H 8.192 8.192 7.924 0.268 RESID 136 (E): N 122.860 122.860 118.729 4.131 RESID 136 (E): C 176.560 176.560 177.119 -0.559 RESID 136 (E): CA 58.390 58.390 58.207 0.183 RESID 136 (E): CB 29.580 29.580 29.367 0.213 RESID 136 (E): H 8.856 8.856 8.716 0.140 RESID 137 (D): N 118.310 118.310 118.743 -0.433 RESID 137 (D): HA 4.525 4.525 4.531 -0.006 RESID 137 (D): C 176.900 176.900 176.120 0.780 RESID 137 (D): CA 54.290 54.290 54.253 0.037 RESID 137 (D): CB 40.480 40.480 40.898 -0.418 RESID 137 (D): H 8.138 8.138 8.270 -0.132 RESID 138 (G): N 108.170 108.170 107.617 0.553 RESID 138 (G): C 174.940 174.940 174.877 0.063 RESID 138 (G): CA 45.560 45.560 45.007 0.554 RESID 138 (G): H 8.027 8.027 7.595 0.432 RESID 139 (T): N 117.720 117.720 116.672 1.048 RESID 139 (T): HA 4.135 4.135 4.191 -0.056 RESID 139 (T): C 174.380 174.380 174.175 0.205 RESID 139 (T): CA 64.600 64.600 63.569 1.031 RESID 139 (T): CB 69.550 69.550 69.563 -0.013 RESID 139 (T): H 8.009 8.009 7.649 0.360 RESID 140 (K): N 125.620 125.620 126.685 -1.065 RESID 140 (K): HA 4.642 4.642 4.287 0.355 RESID 140 (K): C 177.190 177.190 176.011 1.179 RESID 140 (K): CA 55.230 55.230 56.117 -0.887 RESID 140 (K): CB 35.030 35.030 33.655 1.375 RESID 140 (K): H 8.477 8.477 8.373 0.104 RESID 141 (V): N 116.850 116.850 118.287 -1.437 RESID 141 (V): HA 3.924 3.924 4.117 -0.193 RESID 141 (V): C 175.620 175.620 176.397 -0.777 RESID 141 (V): CA 62.590 62.590 61.694 0.896 RESID 141 (V): H 7.985 7.985 8.027 -0.042 RESID 142 (I): N 123.310 123.310 126.784 -3.474 RESID 142 (I): HA 3.865 3.865 3.912 -0.047 RESID 142 (I): C 175.660 175.660 175.914 -0.254 RESID 142 (I): CA 62.330 62.330 61.801 0.529 RESID 142 (I): H 8.395 8.395 8.786 -0.391 RESID 143 (Q): N 126.470 126.470 123.946 2.524 RESID 143 (Q): HA 4.395 4.395 4.146 0.249 RESID 143 (Q): C 176.640 176.640 175.697 0.943 RESID 143 (Q): CA 57.280 57.280 58.423 -1.143 RESID 143 (Q): CB 31.010 31.010 29.993 1.017 RESID 143 (Q): H 9.309 9.309 8.058 1.251 RESID 144 (N): N 112.670 112.670 114.435 -1.765 RESID 144 (N): HA 4.832 4.832 5.227 -0.395 RESID 144 (N): C 174.980 174.980 175.229 -0.249 RESID 144 (N): CA 52.450 52.450 52.153 0.297 RESID 144 (N): CB 40.720 40.720 41.484 -0.764 RESID 144 (N): H 7.606 7.606 7.505 0.101 RESID 145 (I): N 109.260 109.260 120.841 -11.581 RESID 145 (I): HA 3.993 3.993 3.743 0.250 RESID 145 (I): C 175.850 175.850 176.324 -0.474 RESID 145 (I): CA 64.080 64.080 63.439 0.641 RESID 145 (I): CB 35.110 35.110 38.190 -3.079 RESID 145 (I): H 7.717 7.717 8.596 -0.879 RESID 146 (K): N 118.050 118.050 116.634 1.416 RESID 146 (K): HA 3.994 3.994 4.323 -0.329 RESID 146 (K): C 176.360 176.360 175.322 1.038 RESID 146 (K): CA 57.150 57.150 55.447 1.703 RESID 146 (K): CB 31.010 31.010 31.072 -0.062 RESID 146 (K): H 8.012 8.012 7.591 0.421 RESID 147 (D): N 122.790 122.790 121.091 1.699 RESID 147 (D): HA 4.306 4.306 4.583 -0.277 RESID 147 (D): C 176.450 176.450 176.533 -0.083 RESID 147 (D): CA 55.230 55.230 54.304 0.926 RESID 147 (D): CB 44.120 44.120 42.717 1.403 RESID 147 (D): H 7.182 7.182 7.163 0.019 RESID 148 (D): N 128.410 128.410 125.373 3.037 RESID 148 (D): HA 4.451 4.451 4.277 0.174 RESID 148 (D): C 177.980 177.980 177.767 0.213 RESID 148 (D): CA 57.750 57.750 58.238 -0.488 RESID 148 (D): CB 41.120 41.120 40.912 0.208 RESID 148 (D): H 8.927 8.927 8.732 0.195 RESID 149 (R): N 117.420 117.420 118.670 -1.250 RESID 149 (R): HA 4.162 4.162 4.263 -0.101 RESID 149 (R): C 177.710 177.710 177.418 0.292 RESID 149 (R): CA 58.690 58.690 58.535 0.155 RESID 149 (R): H 9.733 9.733 8.559 1.174 RESID 150 (T): N 107.520 107.520 116.605 -9.085 RESID 150 (T): HA 4.094 4.094 3.267 0.827 RESID 150 (T): C 177.170 177.170 176.702 0.468 RESID 150 (T): CA 62.160 62.160 66.133 -3.973 RESID 150 (T): CB 69.940 69.940 67.801 2.139 RESID 150 (T): H 7.688 7.688 7.308 0.380 RESID 151 (N): N 121.660 121.660 120.146 1.514 RESID 151 (N): HA 4.522 4.522 4.596 -0.074 RESID 151 (N): C 177.520 177.520 177.620 -0.100 RESID 151 (N): CA 57.620 57.620 56.442 1.178 RESID 151 (N): CB 38.350 38.350 37.824 0.526 RESID 151 (N): H 8.717 8.717 8.741 -0.024 RESID 152 (T): N 112.410 112.410 117.156 -4.746 RESID 152 (T): HA 3.988 3.988 4.106 -0.118 RESID 152 (T): C 177.340 177.340 176.359 0.981 RESID 152 (T): CA 65.410 65.410 67.005 -1.595 RESID 152 (T): CB 68.280 68.280 68.599 -0.319 RESID 152 (T): H 7.823 7.823 7.737 0.086 RESID 153 (W): N 124.340 124.340 124.090 0.250 RESID 153 (W): HA 4.267 4.267 4.427 -0.160 RESID 153 (W): CA 63.010 63.010 61.484 1.526 RESID 153 (W): H 8.072 8.072 7.762 0.310 RESID 154 (F): N 118.820 118.820 118.387 0.433 RESID 154 (F): HA 4.238 4.238 3.907 0.331 RESID 154 (F): C 178.960 178.960 178.085 0.875 RESID 154 (F): CA 64.680 64.680 62.324 2.356 RESID 154 (F): H 7.802 7.802 8.481 -0.679 RESID 155 (V): N 124.010 124.010 117.551 6.459 RESID 155 (V): HA 4.605 4.605 4.252 0.353 RESID 155 (V): C 180.440 180.440 178.686 1.754 RESID 155 (V): CA 66.270 66.270 65.452 0.818 RESID 155 (V): H 8.699 8.699 8.792 -0.093 RESID 156 (A): N 121.800 121.800 123.691 -1.891 RESID 156 (A): HA 4.156 4.156 4.085 0.071 RESID 156 (A): C 178.070 178.070 178.867 -0.797 RESID 156 (A): CA 54.200 54.200 54.654 -0.454 RESID 156 (A): CB 18.210 18.210 18.578 -0.368 RESID 156 (A): H 7.984 7.984 7.946 0.038 RESID 157 (H): N 113.440 113.440 113.675 -0.235 RESID 157 (H): HA 4.685 4.685 4.424 0.261 RESID 157 (H): C 173.010 173.010 175.129 -2.119 RESID 157 (H): CA 56.900 56.900 56.477 0.423 RESID 157 (H): CB 28.210 28.210 30.340 -2.130 RESID 157 (H): H 7.391 7.391 7.793 -0.402 RESID 158 (G): N 104.180 104.180 106.071 -1.891 RESID 158 (G): C 174.420 174.420 174.288 0.132 RESID 158 (G): CA 46.030 46.030 44.894 1.136 RESID 158 (G): H 7.648 7.648 7.762 -0.114 RESID 159 (F): N 118.540 118.540 122.857 -4.317 RESID 159 (F): HA 4.599 4.599 4.572 0.027 RESID 159 (F): C 175.080 175.080 175.620 -0.540 RESID 159 (F): CA 57.750 57.750 57.775 -0.025 RESID 159 (F): CB 40.400 40.400 38.526 1.874 RESID 159 (F): H 8.313 8.313 8.672 -0.359 RESID 160 (K): N 120.730 120.730 126.090 -5.360 RESID 160 (K): HA 4.686 4.686 4.380 0.305 RESID 160 (K): C 178.230 178.230 177.071 1.159 RESID 160 (K): CA 55.060 55.060 56.533 -1.473 RESID 160 (K): CB 33.530 33.530 33.892 -0.361 RESID 160 (K): H 9.017 9.017 8.220 0.797 RESID 161 (V): N 124.990 124.990 126.327 -1.337 RESID 161 (V): HA 3.468 3.468 3.794 -0.326 RESID 161 (V): C 178.090 178.090 176.193 1.897 RESID 161 (V): CA 67.460 67.460 64.886 2.574 RESID 161 (V): CB 31.320 31.320 31.975 -0.655 RESID 161 (V): H 8.701 8.701 8.755 -0.054 RESID 162 (A): N 118.140 118.140 118.982 -0.842 RESID 162 (A): HA 4.194 4.194 4.224 -0.030 RESID 162 (A): C 178.640 178.640 178.280 0.360 RESID 162 (A): CA 54.250 54.250 53.829 0.421 RESID 162 (A): CB 19.160 19.160 18.642 0.518 RESID 162 (A): H 8.482 8.482 7.842 0.640 RESID 163 (E): N 115.120 115.120 116.136 -1.016 RESID 163 (E): HA 4.454 4.454 4.433 0.021 RESID 163 (E): C 176.110 176.110 177.107 -0.997 RESID 163 (E): CA 55.570 55.570 56.846 -1.276 RESID 163 (E): CB 30.690 30.690 30.925 -0.235 RESID 163 (E): H 7.622 7.622 7.924 -0.302 RESID 164 (L): N 121.040 121.040 117.598 3.442 RESID 164 (L): HA 5.020 5.020 4.747 0.273 RESID 164 (L): C 177.940 177.940 176.742 1.198 RESID 164 (L): CA 54.160 54.160 54.642 -0.481 RESID 164 (L): CB 42.850 42.850 42.263 0.587 RESID 164 (L): H 7.340 7.340 7.559 -0.219 RESID 165 (N): N 120.320 120.320 119.978 0.342 RESID 165 (N): HA 4.587 4.587 4.805 -0.218 RESID 165 (N): C 176.750 176.750 174.697 2.053 RESID 165 (N): CA 52.190 52.190 51.891 0.299 RESID 165 (N): CB 39.690 39.690 41.597 -1.907 RESID 165 (N): H 8.419 8.419 8.784 -0.365 RESID 166 (D): N 120.010 120.010 123.454 -3.444 RESID 166 (D): HA 4.435 4.435 4.425 0.010 RESID 166 (D): C 175.620 175.620 175.289 0.331 RESID 166 (D): CA 53.350 53.350 55.045 -1.695 RESID 166 (D): CB 38.900 38.900 41.728 -2.828 RESID 166 (D): H 8.299 8.299 8.455 -0.156 RESID 167 (V): N 121.580 121.580 122.104 -0.524 RESID 167 (V): HA 4.220 4.220 4.305 -0.085 RESID 167 (V): C 175.530 175.530 174.475 1.055 RESID 167 (V): CA 61.520 61.520 60.387 1.133 RESID 167 (V): CB 33.930 33.930 36.249 -2.319 RESID 167 (V): H 7.361 7.361 7.982 -0.621 RESID 168 (T): N 116.400 116.400 116.819 -0.419 RESID 168 (T): HA 4.816 4.816 4.922 -0.106 RESID 168 (T): C 175.570 175.570 176.681 -1.111 RESID 168 (T): CA 61.430 61.430 61.668 -0.238 RESID 168 (T): CB 70.970 70.970 69.721 1.249 RESID 168 (T): H 8.142 8.142 8.108 0.034 RESID 169 (L): N 118.800 118.800 121.302 -2.502 RESID 169 (L): HA 3.944 3.944 4.144 -0.200 RESID 169 (L): C 179.070 179.070 178.263 0.807 RESID 169 (L): CA 58.440 58.440 58.776 -0.336 RESID 169 (L): CB 41.120 41.120 41.318 -0.198 RESID 169 (L): H 8.237 8.237 8.644 -0.407 RESID 170 (E): N 116.560 116.560 118.040 -1.480 RESID 170 (E): HA 4.010 4.010 3.986 0.024 RESID 170 (E): C 178.900 178.900 178.051 0.849 RESID 170 (E): CA 59.810 59.810 58.987 0.823 RESID 170 (E): CB 29.510 29.510 28.869 0.641 RESID 170 (E): H 8.474 8.474 8.699 -0.225 RESID 171 (K): N 120.690 120.690 120.568 0.122 RESID 171 (K): HA 4.136 4.136 4.169 -0.033 RESID 171 (K): C 178.920 178.920 178.958 -0.038 RESID 171 (K): CA 59.080 59.080 58.854 0.226 RESID 171 (K): H 7.684 7.684 7.341 0.343 RESID 172 (L): N 118.480 118.480 120.843 -2.363 RESID 172 (L): HA 3.951 3.951 4.050 -0.099 RESID 172 (L): C 177.940 177.940 178.406 -0.466 RESID 172 (L): CA 58.520 58.520 57.809 0.711 RESID 172 (L): CB 41.830 41.830 41.631 0.199 RESID 172 (L): H 8.138 8.138 8.373 -0.235 RESID 173 (A): N 118.900 118.900 119.871 -0.971 RESID 173 (A): HA 3.817 3.817 3.961 -0.144 RESID 173 (A): C 180.050 180.050 179.478 0.572 RESID 173 (A): CA 55.870 55.870 55.368 0.502 RESID 173 (A): CB 18.610 18.610 18.424 0.186 RESID 173 (A): H 8.739 8.739 8.761 -0.022 RESID 174 (T): N 113.320 113.320 115.791 -2.471 RESID 174 (T): HA 3.968 3.968 4.108 -0.140 RESID 174 (T): C 176.300 176.300 176.632 -0.332 RESID 174 (T): CA 67.080 67.080 66.378 0.702 RESID 174 (T): CB 69.390 69.390 68.825 0.565 RESID 174 (T): H 7.603 7.603 7.589 0.014 RESID 175 (V): N 119.380 119.380 122.388 -3.008 RESID 175 (V): HA 3.965 3.965 3.913 0.052 RESID 175 (V): C 177.960 177.960 177.134 0.826 RESID 175 (V): CA 66.010 66.010 65.315 0.695 RESID 175 (V): CB 31.560 31.560 31.930 -0.370 RESID 175 (V): H 7.558 7.558 8.313 -0.755 RESID 176 (V): N 119.720 119.720 120.550 -0.830 RESID 176 (V): HA 3.529 3.529 3.656 -0.127 RESID 176 (V): C 178.030 178.030 176.920 1.110 RESID 176 (V): CA 67.980 67.980 66.211 1.769 RESID 176 (V): CB 31.010 31.010 31.444 -0.433 RESID 176 (V): H 8.583 8.583 8.521 0.062 RESID 177 (N): N 117.380 117.380 118.642 -1.262 RESID 177 (N): HA 4.364 4.364 4.426 -0.062 RESID 177 (N): C 178.070 178.070 177.352 0.718 RESID 177 (N): CA 57.030 57.030 56.122 0.908 RESID 177 (N): CB 38.820 38.820 38.178 0.642 RESID 177 (N): H 8.386 8.386 8.070 0.316 RESID 178 (E): N 118.920 118.920 120.510 -1.590 RESID 178 (E): HA 3.962 3.962 4.162 -0.200 RESID 178 (E): C 177.660 177.660 178.149 -0.489 RESID 178 (E): CA 59.340 59.340 58.888 0.452 RESID 178 (E): CB 29.660 29.660 29.387 0.274 RESID 178 (E): H 7.940 7.940 7.718 0.222 RESID 179 (L): N 118.680 118.680 117.305 1.375 RESID 179 (L): HA 4.425 4.425 4.228 0.197 RESID 179 (L): C 178.540 178.540 179.587 -1.047 RESID 179 (L): CA 58.390 58.390 57.030 1.360 RESID 179 (L): CB 43.170 43.170 41.973 1.197 RESID 179 (L): H 7.505 7.505 7.750 -0.245 RESID 180 (V): N 114.380 114.380 119.753 -5.373 RESID 180 (V): HA 3.788 3.788 3.797 -0.009 RESID 180 (V): C 176.770 176.770 176.699 0.071 RESID 180 (V): CA 66.350 66.350 64.754 1.595 RESID 180 (V): CB 31.950 31.950 31.593 0.357 RESID 180 (V): H 8.500 8.500 8.227 0.273 RESID 181 (S): N 111.600 111.600 114.043 -2.443 RESID 181 (S): HA 4.649 4.649 4.632 0.017 RESID 181 (S): C 172.870 172.870 173.287 -0.417 RESID 181 (S): CA 57.410 57.410 57.783 -0.373 RESID 181 (S): CB 63.940 63.940 62.864 1.076 RESID 181 (S): H 7.719 7.719 7.775 -0.056 RESID 182 (H): N 124.590 124.590 123.995 0.595 RESID 182 (H): HA 4.144 4.144 4.585 -0.441 RESID 182 (H): C 177.890 177.890 176.025 1.865 RESID 182 (H): CA 59.040 59.040 56.955 2.085 RESID 182 (H): CB 31.950 31.950 30.803 1.147 RESID 182 (H): H 7.181 7.181 7.431 -0.250 RESID 183 (K): N 127.600 127.600 127.878 -0.278 RESID 183 (K): HA 4.001 4.001 3.949 0.052 RESID 183 (K): C 179.450 179.450 177.898 1.552 RESID 183 (K): CA 60.230 60.230 60.101 0.129 RESID 183 (K): CB 32.190 32.190 31.941 0.249 RESID 183 (K): H 8.602 8.602 8.499 0.103 RESID 184 (D): N 123.690 123.690 119.355 4.335 RESID 184 (D): HA 4.868 4.868 4.588 0.280 RESID 184 (D): C 178.600 178.600 178.363 0.237 RESID 184 (D): CA 58.570 58.570 56.639 1.931 RESID 184 (D): CB 41.510 41.510 41.056 0.454 RESID 184 (D): H 10.904 10.904 7.678 3.226 RESID 185 (M): N 122.140 122.140 119.882 2.258 RESID 185 (M): HA 4.139 4.139 4.401 -0.262 RESID 185 (M): C 177.810 177.810 177.428 0.382 RESID 185 (M): CA 58.480 58.480 57.474 1.006 RESID 185 (M): CB 34.480 34.480 32.685 1.795 RESID 185 (M): H 7.424 7.424 8.627 -1.203 RESID 186 (I): N 119.110 119.110 120.427 -1.317 RESID 186 (I): HA 3.628 3.628 3.657 -0.029 RESID 186 (I): C 178.010 178.010 176.748 1.262 RESID 186 (I): CA 64.850 64.850 63.950 0.900 RESID 186 (I): H 8.262 8.262 8.657 -0.395 RESID 187 (Y): N 119.020 119.020 121.222 -2.202 RESID 187 (Y): HA 4.115 4.115 4.186 -0.071 RESID 187 (Y): C 178.810 178.810 177.072 1.738 RESID 187 (Y): CA 62.240 62.240 61.362 0.878 RESID 187 (Y): CB 45.770 45.770 38.396 7.374 RESID 187 (Y): H 7.768 7.768 7.873 -0.105 RESID 188 (I): N 118.750 118.750 119.328 -0.578 RESID 188 (I): HA 3.418 3.418 3.383 0.035 RESID 188 (I): C 176.920 176.920 176.651 0.269 RESID 188 (I): CA 65.710 65.710 63.565 2.145 RESID 188 (I): CB 37.800 37.800 37.930 -0.130 RESID 188 (I): H 8.217 8.217 7.596 0.621 RESID 189 (N): N 118.890 118.890 120.173 -1.283 RESID 189 (N): HA 4.306 4.306 4.275 0.031 RESID 189 (N): C 178.600 178.600 176.900 1.700 RESID 189 (N): CA 56.900 56.900 57.090 -0.190 RESID 189 (N): CB 38.190 38.190 38.198 -0.008 RESID 189 (N): H 8.401 8.401 8.356 0.045 RESID 190 (D): N 119.770 119.770 120.666 -0.896 RESID 190 (D): HA 4.326 4.326 4.283 0.043 RESID 190 (D): C 178.450 178.450 177.782 0.668 RESID 190 (D): CA 57.670 57.670 57.428 0.242 RESID 190 (D): CB 41.120 41.120 40.808 0.312 RESID 190 (D): H 8.351 8.351 8.146 0.205 RESID 191 (A): N 121.840 121.840 121.913 -0.073 RESID 191 (A): HA 3.943 3.943 3.886 0.057 RESID 191 (A): C 180.120 180.120 179.690 0.430 RESID 191 (A): CA 54.800 54.800 54.871 -0.071 RESID 191 (A): CB 18.530 18.530 18.262 0.268 RESID 191 (A): H 7.883 7.883 7.442 0.441 RESID 192 (M): N 115.660 115.660 118.391 -2.731 RESID 192 (M): HA 4.329 4.329 3.901 0.428 RESID 192 (M): C 178.330 178.330 178.239 0.091 RESID 192 (M): CA 56.470 56.470 58.184 -1.714 RESID 192 (M): H 8.235 8.235 8.299 -0.064 RESID 193 (K): N 120.910 120.910 118.827 2.083 RESID 193 (K): HA 4.034 4.034 3.904 0.130 RESID 193 (K): C 178.200 178.200 179.480 -1.280 RESID 193 (K): CA 59.850 59.850 59.167 0.683 RESID 193 (K): CB 32.590 32.590 31.660 0.930 RESID 193 (K): H 7.642 7.642 8.268 -0.625 RESID 194 (Q): N 116.010 116.010 117.765 -1.755 RESID 194 (Q): HA 4.190 4.190 3.981 0.209 RESID 194 (Q): C 177.150 177.150 177.863 -0.713 RESID 194 (Q): CA 58.010 58.010 58.451 -0.441 RESID 194 (Q): CB 29.190 29.190 28.227 0.963 RESID 194 (Q): H 7.899 7.899 7.673 0.226 RESID 195 (N): N 117.220 117.220 119.935 -2.715 RESID 195 (N): HA 4.696 4.696 3.836 0.860 RESID 195 (N): C 175.920 175.920 176.889 -0.969 RESID 195 (N): CA 54.970 54.970 55.932 -0.962 RESID 195 (N): H 7.806 7.806 8.026 -0.220 RESID 196 (V): N 119.950 119.950 115.537 4.413 RESID 196 (V): HA 3.704 3.704 3.661 0.043 RESID 196 (V): CA 65.030 65.030 66.018 -0.988 RESID 196 (V): H 7.987 7.987 8.223 -0.236 RESID 197 (D): N 121.220 121.220 121.340 -0.120 RESID 197 (D): HA 4.487 4.487 4.326 0.161 RESID 197 (D): C 177.240 177.240 178.199 -0.959 RESID 197 (D): CA 56.210 56.210 57.719 -1.509 RESID 197 (D): CB 40.800 40.800 40.765 0.035 RESID 197 (D): H 8.306 8.306 7.480 0.826 RESID 198 (K): N 118.860 118.860 120.495 -1.635 RESID 198 (K): HA 4.228 4.228 4.143 0.085 RESID 198 (K): C 177.300 177.300 179.421 -2.121 RESID 198 (K): CA 57.540 57.540 58.923 -1.383 RESID 198 (K): CB 33.060 33.060 32.009 1.051 RESID 198 (K): H 7.739 7.739 7.587 0.152 RESID 199 (W): N 120.960 120.960 120.573 0.387 RESID 199 (W): HA 4.823 4.823 4.650 0.173 RESID 199 (W): C 177.450 177.450 178.879 -1.429 RESID 199 (W): CA 57.800 57.800 59.530 -1.730 RESID 199 (W): CB 30.060 30.060 28.649 1.411 RESID 199 (W): H 7.947 7.947 8.686 -0.739 RESID 200 (T): N 113.940 113.940 117.087 -3.147 RESID 200 (T): HA 4.449 4.449 4.150 0.299 RESID 200 (T): C 175.700 175.700 176.702 -1.002 RESID 200 (T): CA 62.930 62.930 67.181 -4.251 RESID 200 (T): CB 70.730 70.730 68.535 2.195 RESID 200 (T): H 8.231 8.231 8.570 -0.339 RESID 201 (K): N 123.250 123.250 122.384 0.866 RESID 201 (K): HA 3.885 3.885 3.917 -0.032 RESID 201 (K): C 178.170 178.170 178.125 0.045 RESID 201 (K): CA 59.040 59.040 60.160 -1.120 RESID 201 (K): CB 32.980 32.980 32.377 0.603 RESID 201 (K): H 8.309 8.309 8.434 -0.125 RESID 202 (E): N 119.370 119.370 119.634 -0.264 RESID 202 (E): HA 4.078 4.078 4.067 0.011 RESID 202 (E): C 178.770 178.770 178.970 -0.200 RESID 202 (E): CA 59.290 59.290 59.760 -0.470 RESID 202 (E): CB 29.660 29.660 29.690 -0.030 RESID 202 (E): H 8.503 8.503 8.319 0.184 RESID 203 (E): N 121.080 121.080 119.540 1.540 RESID 203 (E): HA 4.075 4.075 4.062 0.013 RESID 203 (E): C 178.320 178.320 179.276 -0.956 RESID 203 (E): CA 59.080 59.080 59.497 -0.417 RESID 203 (E): CB 30.060 30.060 29.628 0.432 RESID 203 (E): H 8.108 8.108 8.620 -0.512 RESID 204 (S): N 115.190 115.190 116.034 -0.844 RESID 204 (S): HA 4.060 4.060 4.207 -0.147 RESID 204 (S): C 176.710 176.710 176.733 -0.023 RESID 204 (S): CA 61.730 61.730 62.115 -0.385 RESID 204 (S): CB 64.490 64.490 63.032 1.458 RESID 204 (S): H 8.190 8.190 8.369 -0.179 RESID 205 (E): N 122.020 122.020 122.314 -0.294 RESID 205 (E): HA 4.070 4.070 4.103 -0.033 RESID 205 (E): C 178.430 178.430 178.327 0.103 RESID 205 (E): CA 58.570 58.570 59.097 -0.527 RESID 205 (E): CB 29.660 29.660 29.589 0.071 RESID 205 (E): H 8.032 8.032 8.500 -0.468 RESID 206 (R): N 120.800 120.800 119.824 0.976 RESID 206 (R): HA 4.032 4.032 4.082 -0.050 RESID 206 (R): C 178.490 178.490 178.718 -0.228 RESID 206 (R): CA 59.160 59.160 59.630 -0.471 RESID 206 (R): CB 30.690 30.690 30.154 0.536 RESID 206 (R): H 7.862 7.862 8.231 -0.369 RESID 207 (L): N 119.620 119.620 117.418 2.202 RESID 207 (L): HA 4.039 4.039 4.299 -0.260 RESID 207 (L): C 179.010 179.010 178.630 0.380 RESID 207 (L): CA 57.500 57.500 57.909 -0.409 RESID 207 (L): CB 41.910 41.910 41.011 0.899 RESID 207 (L): H 8.038 8.038 8.003 0.035 RESID 208 (A): N 122.280 122.280 122.453 -0.173 RESID 208 (A): HA 4.027 4.027 4.087 -0.060 RESID 208 (A): C 179.450 179.450 179.466 -0.016 RESID 208 (A): CA 54.800 54.800 54.759 0.041 RESID 208 (A): CB 18.690 18.690 18.417 0.273 RESID 208 (A): H 7.922 7.922 7.994 -0.072 RESID 209 (M): N 117.230 117.230 120.076 -2.846 RESID 209 (M): HA 4.240 4.240 4.080 0.160 RESID 209 (M): C 178.130 178.130 177.944 0.186 RESID 209 (M): CA 57.750 57.750 59.090 -1.340 RESID 209 (M): CB 32.590 32.590 32.922 -0.332 RESID 209 (M): H 7.856 7.856 8.569 -0.713 RESID 210 (M): N 118.960 118.960 118.940 0.020 RESID 210 (M): HA 4.193 4.193 4.170 0.023 RESID 210 (M): C 177.680 177.680 177.690 -0.010 RESID 210 (M): CA 57.580 57.580 58.598 -1.018 RESID 210 (M): CB 32.820 32.820 32.622 0.198 RESID 210 (M): H 7.921 7.921 8.334 -0.413 RESID 211 (A): N 122.780 122.780 121.723 1.057 RESID 211 (A): HA 4.197 4.197 4.337 -0.140 RESID 211 (A): C 178.820 178.820 179.241 -0.421 RESID 211 (A): CA 53.860 53.860 54.455 -0.595 RESID 211 (A): CB 19.080 19.080 18.258 0.822 RESID 211 (A): H 7.941 7.941 7.745 0.196 RESID 212 (E): N 118.610 118.610 117.876 0.734 RESID 212 (E): HA 4.150 4.150 4.061 0.089 RESID 212 (E): C 177.620 177.620 178.577 -0.957 RESID 212 (E): CA 57.970 57.970 58.528 -0.558 RESID 212 (E): CB 29.980 29.980 29.586 0.394 RESID 212 (E): H 8.036 8.036 7.683 0.353 RESID 213 (Q): N 118.890 118.890 117.746 1.144 RESID 213 (Q): HA 4.246 4.246 4.124 0.122 RESID 213 (Q): C 177.300 177.300 177.074 0.226 RESID 213 (Q): CA 57.030 57.030 57.795 -0.766 RESID 213 (Q): CB 29.350 29.350 29.854 -0.504 RESID 213 (Q): H 8.102 8.102 7.909 0.193 RESID 214 (G): N 108.550 108.550 107.080 1.470 RESID 214 (G): C 174.660 174.660 172.184 2.476 RESID 214 (G): CA 46.030 46.030 44.672 1.358 RESID 214 (G): H 8.149 8.149 8.198 -0.049 RESID 215 (I): N 119.390 119.390 119.023 0.367 RESID 215 (I): HA 4.088 4.088 4.342 -0.254 RESID 215 (I): C 176.790 176.790 174.208 2.582 RESID 215 (I): CA 62.070 62.070 61.124 0.946 RESID 215 (I): CB 38.590 38.590 39.489 -0.899 RESID 215 (I): H 7.821 7.821 8.025 -0.204 RESID 216 (S): N 118.090 118.090 124.678 -6.588 RESID 216 (S): HA 4.442 4.442 4.543 -0.101 RESID 216 (S): C 175.400 175.400 175.259 0.141 RESID 216 (S): CA 58.990 58.990 58.470 0.520 RESID 216 (S): CB 64.180 64.180 63.895 0.285 RESID 216 (S): H 8.249 8.249 8.847 -0.598 RESID 217 (G): N 110.740 110.740 112.075 -1.335 RESID 217 (G): C 174.130 174.130 173.513 0.617 RESID 217 (G): CA 45.650 45.650 45.507 0.143 RESID 217 (G): H 8.291 8.291 7.840 0.451 RESID 218 (A): N 123.590 123.590 122.575 1.015 RESID 218 (A): HA 4.295 4.295 4.551 -0.256 RESID 218 (A): C 178.000 178.000 176.256 1.744 RESID 218 (A): CA 52.920 52.920 51.654 1.266 RESID 218 (A): CB 19.400 19.400 20.751 -1.351 RESID 218 (A): H 8.077 8.077 8.283 -0.206 RESID 219 (K): N 120.070 120.070 123.883 -3.813 RESID 219 (K): HA 4.355 4.355 4.452 -0.097 RESID 219 (K): C 176.920 176.920 176.207 0.713 RESID 219 (K): CA 56.470 56.470 56.725 -0.255 RESID 219 (K): CB 31.010 31.010 33.669 -2.659 RESID 219 (K): H 8.223 8.223 8.392 -0.169 RESID 220 (G): N 109.790 109.790 114.063 -4.273 RESID 220 (G): C 174.360 174.360 174.757 -0.397 RESID 220 (G): CA 45.650 45.650 44.438 1.212 RESID 220 (G): H 8.447 8.447 8.871 -0.424 RESID 221 (K): N 120.320 120.320 122.354 -2.034 RESID 221 (K): HA 4.353 4.353 3.802 0.551 RESID 221 (K): C 176.450 176.450 175.540 0.910 RESID 221 (K): CA 56.470 56.470 58.687 -2.217 RESID 221 (K): CB 33.530 33.530 31.628 1.902 RESID 221 (K): H 8.116 8.116 8.273 -0.157 RESID 222 (K): N 123.860 123.860 117.473 6.387 RESID 222 (K): HA 4.346 4.346 4.268 0.078 RESID 222 (K): C 175.320 175.320 174.690 0.630 RESID 222 (K): CA 56.430 56.430 56.474 -0.044 RESID 222 (K): CB 33.450 33.450 33.450 0.000 RESID 222 (K): H 8.419 8.419 8.426 -0.007 N HA C CA CB H RESID 3 (G): -2.549 ----- 1.024 1.288 ----- -0.047 RESID 4 (I): 1.322 -0.337 1.543 0.467 1.275 -0.200 RESID 5 (E): -3.281 -0.359 1.044 1.117 2.139 -0.136 RESID 6 (G): -2.508 ----- 0.127 0.433 ----- -0.292 RESID 7 (C): -1.618 ----- ----- ----- ----- 0.305 RESID 8 (T): -7.632 -0.112 ----- ----- ----- -0.101 RESID 9 (E): -4.356 ----- ----- ----- ----- -0.219 RESID 10 (D): -5.593 -0.140 ----- ----- ----- -0.041 RESID 11 (E): -4.915 0.138 ----- ----- ----- -0.424 RESID 12 (K): 3.493 0.291 1.463 ----- ----- -0.119 RESID 13 (R): 1.642 -0.090 0.219 1.099 0.879 0.095 RESID 14 (D): -2.852 0.097 0.780 0.047 0.148 -0.425 RESID 15 (S): -0.197 0.202 0.807 0.003 1.316 -0.435 RESID 16 (V): -1.576 0.075 0.513 0.232 ----- -0.280 RESID 17 (V): -6.627 0.037 0.464 -0.272 2.158 -0.321 RESID 18 (E): -3.143 -0.434 1.198 1.255 -1.800 -0.232 RESID 19 (G): 0.276 ----- 0.748 0.216 ----- -0.390 RESID 20 (A): -1.141 -0.315 1.275 0.899 -0.827 0.031 RESID 21 (T): -1.477 -0.248 -0.324 0.558 -0.119 -0.221 RESID 22 (S): -0.683 -0.008 -0.428 -0.364 1.063 -0.299 RESID 23 (V): -1.191 -0.046 0.453 1.083 0.801 0.247 RESID 24 (E): 3.708 -0.266 0.810 1.589 -1.955 0.683 RESID 25 (A): -2.469 -0.160 1.000 0.907 -0.964 -0.383 RESID 26 (S): 4.583 -0.319 -1.128 0.654 1.110 -0.435 RESID 27 (L): 0.983 0.171 -1.040 0.802 -0.284 0.721 RESID 28 (K): -2.165 -0.120 -0.569 1.593 0.664 0.258 RESID 29 (E): 0.233 -0.050 0.815 -0.192 ----- -0.887 RESID 30 (Q): 0.282 -0.126 -0.259 1.345 0.998 0.645 RESID 31 (I): -1.821 -0.051 -0.178 0.984 -6.144 0.075 RESID 32 (D): -1.457 -0.154 -0.088 -0.054 0.196 0.141 RESID 33 (W): -1.682 -0.276 1.381 1.808 ----- 0.216 RESID 34 (L): -1.081 -0.234 0.404 1.108 ----- 0.945 RESID 35 (A): -2.054 0.101 1.274 0.622 -0.233 0.210 RESID 36 (E): 0.416 0.209 -0.404 0.666 0.178 -0.647 RESID 37 (R): -0.911 0.416 -0.728 -0.368 -0.023 -0.146 RESID 38 (Y): -3.239 0.114 -1.761 -0.882 0.295 -0.283 RESID 39 (S): -3.674 0.290 0.614 -0.203 1.729 0.068 RESID 40 (A): 1.546 -0.360 0.711 1.704 -2.087 -0.433 RESID 41 (D): -3.059 -0.465 0.633 -0.214 -3.223 -0.594 RESID 42 (L): 1.715 -0.430 0.631 0.699 1.688 0.226 RESID 43 (T): -1.014 -0.344 0.116 0.971 0.531 0.336 RESID 44 (N): 1.043 -0.011 -0.114 0.872 0.246 0.004 RESID 45 (K): -2.338 -0.072 0.008 -0.601 -0.049 -0.138 RESID 46 (D): -5.668 -0.017 1.546 -1.485 -1.722 -0.258 RESID 47 (T): 1.220 -2.083 ----- 0.511 -0.708 -0.260 RESID 48 (S): -1.999 -0.351 ----- -0.256 ----- -0.374 RESID 49 (K): -3.993 0.644 1.343 -1.341 -0.384 -0.569 RESID 50 (W): -0.929 0.172 -1.946 1.213 -0.980 -0.119 RESID 51 (N): 2.425 0.128 -0.094 -0.375 -0.905 0.031 RESID 52 (T): 1.303 -0.044 -0.594 2.485 -0.913 -0.750 RESID 53 (D): 1.582 -0.157 1.013 1.334 -0.299 0.454 RESID 54 (E): -2.823 -0.116 1.068 0.172 0.725 -0.627 RESID 55 (K): 0.186 0.096 0.322 -1.444 -1.177 0.640 RESID 56 (V): 0.678 -0.329 0.411 -0.313 0.172 0.194 RESID 57 (K): 4.971 -0.342 0.009 0.803 0.676 -0.055 RESID 58 (E): -2.938 -0.134 -1.185 0.929 0.632 -0.031 RESID 59 (L): -2.646 0.273 -0.390 -0.973 1.907 -0.643 RESID 60 (L): 1.180 0.065 1.426 0.340 2.017 -0.279 RESID 61 (N): 3.645 0.034 -0.458 -0.174 1.231 0.975 RESID 62 (E): 0.591 0.074 -0.539 0.783 -0.592 0.572 RESID 63 (K): -1.361 0.187 -0.771 -0.921 -0.547 -0.081 RESID 64 (A): 0.675 -0.637 -0.572 1.923 0.686 0.363 RESID 65 (V): -0.942 -0.241 1.825 1.652 0.566 -0.355 RESID 66 (G): 4.981 ----- ----- 1.470 ----- 1.205 RESID 67 (I): 2.774 0.058 0.727 -1.192 ----- -0.087 RESID 68 (E): 4.271 -0.358 -0.085 1.053 1.728 0.993 RESID 69 (S): -1.925 -0.002 0.501 1.185 0.380 -0.323 RESID 70 (R): -2.159 0.029 -0.450 1.013 ----- -0.284 RESID 71 (L): -2.164 -0.123 0.683 0.864 -1.018 -0.142 RESID 72 (L): -0.756 -0.005 0.482 -0.216 0.879 0.019 RESID 73 (A): 1.542 0.224 1.257 0.631 0.263 -0.413 RESID 74 (I): -0.200 -0.288 1.113 -1.364 ----- -0.152 RESID 75 (A): 5.078 -0.331 0.003 0.907 1.080 0.282 RESID 76 (K): 0.982 -0.403 0.897 0.746 0.493 0.242 RESID 77 (E): -0.041 0.331 -0.235 -0.735 ----- -0.033 RESID 78 (F): -0.824 -0.143 -2.541 ----- ----- 0.199 RESID 79 (H): 1.985 -0.125 ----- 0.867 ----- -0.450 RESID 80 (K): 0.694 0.078 0.363 0.839 -1.337 0.003 RESID 81 (L): 1.305 -0.265 -1.134 1.741 0.387 0.298 RESID 82 (K): -0.070 ----- -1.738 1.995 2.777 -0.202 RESID 83 (S): -0.787 -0.301 -1.141 -0.421 0.248 0.006 RESID 84 (V): 0.422 -0.209 1.550 1.142 ----- 0.445 RESID 85 (L): -0.945 -0.478 1.408 2.766 2.617 0.296 RESID 86 (C): -2.639 -0.027 -0.027 1.462 1.217 0.043 RESID 87 (T): -1.475 -0.419 0.211 -0.480 0.100 -0.574 RESID 88 (G): -2.750 ----- 0.144 1.274 ----- 0.084 RESID 89 (V): -1.621 -0.002 -0.405 0.024 1.098 0.310 RESID 90 (N): 2.484 0.045 0.889 -0.198 -0.337 0.184 RESID 91 (E): 8.597 -0.523 1.456 4.314 ----- 0.229 RESID 92 (T): -2.797 -0.818 ----- ----- ----- 0.672 RESID 93 (P): ----- -0.106 -0.840 -0.424 0.027 ----- RESID 94 (A): -5.098 -0.489 1.104 1.983 -0.735 -0.274 RESID 95 (H): -4.791 0.030 -1.480 -0.352 0.918 -0.377 RESID 96 (V): -6.367 -0.620 0.553 0.585 1.006 -0.444 RESID 97 (A): 1.306 -0.085 0.043 1.255 1.449 0.692 RESID 98 (N): -6.163 0.128 0.285 -1.515 0.052 -0.670 RESID 99 (R): -2.520 0.443 0.497 -1.085 -1.403 -0.371 RESID 100 (V): -4.571 -0.206 -1.770 0.372 -5.489 0.639 RESID 101 (S): 2.022 -1.875 ----- 0.878 ----- -0.036 RESID 102 (P): ----- ----- 0.100 0.892 0.031 ----- RESID 103 (G): -2.429 ----- 1.489 1.172 ----- 0.180 RESID 104 (D): -2.331 -0.076 -0.426 0.012 -0.060 -0.963 RESID 105 (A): 0.356 -0.323 -0.894 0.682 0.946 0.310 RESID 106 (I): -2.641 0.258 -0.160 -0.477 -0.640 -0.223 RESID 107 (S): -1.934 0.018 -0.308 1.395 0.836 0.334 RESID 108 (M): -0.594 -0.306 -3.341 2.595 ----- 0.697 RESID 109 (L): -1.072 -0.280 -1.333 1.093 ----- -0.551 RESID 110 (Y): -4.000 -0.027 0.371 -0.846 0.721 -0.955 RESID 111 (V): 0.349 -0.013 0.641 -1.078 0.922 -0.323 RESID 112 (L): -0.589 0.199 -0.530 0.413 -0.500 0.421 RESID 113 (S): -0.355 0.056 0.287 1.020 0.081 -0.238 RESID 114 (I): 1.086 0.245 0.795 -0.946 0.525 -0.672 RESID 115 (T): 2.437 -0.105 0.851 -0.063 -0.194 0.269 RESID 116 (H): -0.583 -0.433 0.881 2.407 1.482 0.905 RESID 117 (R): 0.319 -0.084 1.067 0.561 0.129 -0.488 RESID 118 (E): -0.525 0.179 1.296 0.133 2.033 -0.085 RESID 119 (L): -1.945 0.170 -0.411 -0.554 0.763 0.412 RESID 120 (S): 3.313 -0.087 -0.335 1.370 -0.025 -0.163 RESID 121 (S): -0.588 0.005 0.699 1.049 -0.131 -0.199 RESID 122 (L): 0.819 0.143 -0.960 0.199 ----- -0.808 RESID 123 (K): 0.692 -0.169 -0.292 1.210 0.457 -0.058 RESID 124 (N): -0.794 -0.024 0.173 0.035 -0.292 -0.619 RESID 125 (K): 2.417 -0.361 -0.345 -0.619 -2.009 0.076 RESID 126 (I): -1.425 0.638 1.139 2.782 -0.107 -0.003 RESID 127 (D): -2.532 0.140 0.563 0.384 -0.002 -0.835 RESID 128 (E): -0.232 -0.039 1.675 0.542 0.197 -0.094 RESID 129 (W): 6.338 -0.066 1.533 1.637 1.022 1.961 RESID 130 (K): -2.733 0.002 -0.121 0.399 1.111 0.921 RESID 131 (K): 0.501 0.040 -0.233 0.604 0.654 -0.199 RESID 132 (V): -0.037 -0.185 1.341 2.006 0.023 -0.195 RESID 133 (K): 0.728 -0.078 0.445 1.301 0.863 0.440 RESID 134 (A): -0.377 -0.528 0.167 0.186 1.072 0.050 RESID 135 (S): -5.867 0.143 -0.531 0.681 0.072 0.268 RESID 136 (E): 4.131 ----- -0.559 0.183 0.213 0.140 RESID 137 (D): -0.433 -0.006 0.780 0.037 -0.418 -0.132 RESID 138 (G): 0.553 ----- 0.063 0.554 ----- 0.432 RESID 139 (T): 1.048 -0.056 0.205 1.031 -0.013 0.360 RESID 140 (K): -1.065 0.355 1.179 -0.887 1.375 0.104 RESID 141 (V): -1.437 -0.193 -0.777 0.896 ----- -0.042 RESID 142 (I): -3.474 -0.047 -0.254 0.529 ----- -0.391 RESID 143 (Q): 2.524 0.249 0.943 -1.143 1.017 1.251 RESID 144 (N): -1.765 -0.395 -0.249 0.297 -0.764 0.101 RESID 145 (I): -11.581 0.250 -0.474 0.641 -3.079 -0.879 RESID 146 (K): 1.416 -0.329 1.038 1.703 -0.062 0.421 RESID 147 (D): 1.699 -0.277 -0.083 0.926 1.403 0.019 RESID 148 (D): 3.037 0.174 0.213 -0.488 0.208 0.195 RESID 149 (R): -1.250 -0.101 0.292 0.155 ----- 1.174 RESID 150 (T): -9.085 0.827 0.468 -3.973 2.139 0.380 RESID 151 (N): 1.514 -0.074 -0.100 1.178 0.526 -0.024 RESID 152 (T): -4.746 -0.118 0.981 -1.595 -0.319 0.086 RESID 153 (W): 0.250 -0.160 ----- 1.526 ----- 0.310 RESID 154 (F): 0.433 0.331 0.875 2.356 ----- -0.679 RESID 155 (V): 6.459 0.353 1.754 0.818 ----- -0.093 RESID 156 (A): -1.891 0.071 -0.797 -0.454 -0.368 0.038 RESID 157 (H): -0.235 0.261 -2.119 0.423 -2.130 -0.402 RESID 158 (G): -1.891 ----- 0.132 1.136 ----- -0.114 RESID 159 (F): -4.317 0.027 -0.540 -0.025 1.874 -0.359 RESID 160 (K): -5.360 0.305 1.159 -1.473 -0.361 0.797 RESID 161 (V): -1.337 -0.326 1.897 2.574 -0.655 -0.054 RESID 162 (A): -0.842 -0.030 0.360 0.421 0.518 0.640 RESID 163 (E): -1.016 0.021 -0.997 -1.276 -0.235 -0.302 RESID 164 (L): 3.442 0.273 1.198 -0.481 0.587 -0.219 RESID 165 (N): 0.342 -0.218 2.053 0.299 -1.907 -0.365 RESID 166 (D): -3.444 0.010 0.331 -1.695 -2.828 -0.156 RESID 167 (V): -0.524 -0.085 1.055 1.133 -2.319 -0.621 RESID 168 (T): -0.419 -0.106 -1.111 -0.238 1.249 0.034 RESID 169 (L): -2.502 -0.200 0.807 -0.336 -0.198 -0.407 RESID 170 (E): -1.480 0.024 0.849 0.823 0.641 -0.225 RESID 171 (K): 0.122 -0.033 -0.038 0.226 ----- 0.343 RESID 172 (L): -2.363 -0.099 -0.466 0.711 0.199 -0.235 RESID 173 (A): -0.971 -0.144 0.572 0.502 0.186 -0.022 RESID 174 (T): -2.471 -0.140 -0.332 0.702 0.565 0.014 RESID 175 (V): -3.008 0.052 0.826 0.695 -0.370 -0.755 RESID 176 (V): -0.830 -0.127 1.110 1.769 -0.433 0.062 RESID 177 (N): -1.262 -0.062 0.718 0.908 0.642 0.316 RESID 178 (E): -1.590 -0.200 -0.489 0.452 0.274 0.222 RESID 179 (L): 1.375 0.197 -1.047 1.360 1.197 -0.245 RESID 180 (V): -5.373 -0.009 0.071 1.595 0.357 0.273 RESID 181 (S): -2.443 0.017 -0.417 -0.373 1.076 -0.056 RESID 182 (H): 0.595 -0.441 1.865 2.085 1.147 -0.250 RESID 183 (K): -0.278 0.052 1.552 0.129 0.249 0.103 RESID 184 (D): 4.335 0.280 0.237 1.931 0.454 3.226 RESID 185 (M): 2.258 -0.262 0.382 1.006 1.795 -1.203 RESID 186 (I): -1.317 -0.029 1.262 0.900 ----- -0.395 RESID 187 (Y): -2.202 -0.071 1.738 0.878 7.374 -0.105 RESID 188 (I): -0.578 0.035 0.269 2.145 -0.130 0.621 RESID 189 (N): -1.283 0.031 1.700 -0.190 -0.008 0.045 RESID 190 (D): -0.896 0.043 0.668 0.242 0.312 0.205 RESID 191 (A): -0.073 0.057 0.430 -0.071 0.268 0.441 RESID 192 (M): -2.731 0.428 0.091 -1.714 ----- -0.064 RESID 193 (K): 2.083 0.130 -1.280 0.683 0.930 -0.625 RESID 194 (Q): -1.755 0.209 -0.713 -0.441 0.963 0.226 RESID 195 (N): -2.715 0.860 -0.969 -0.962 ----- -0.220 RESID 196 (V): 4.413 0.043 ----- -0.988 ----- -0.236 RESID 197 (D): -0.120 0.161 -0.959 -1.509 0.035 0.826 RESID 198 (K): -1.635 0.085 -2.121 -1.383 1.051 0.152 RESID 199 (W): 0.387 0.173 -1.429 -1.730 1.411 -0.739 RESID 200 (T): -3.147 0.299 -1.002 -4.251 2.195 -0.339 RESID 201 (K): 0.866 -0.032 0.045 -1.120 0.603 -0.125 RESID 202 (E): -0.264 0.011 -0.200 -0.470 -0.030 0.184 RESID 203 (E): 1.540 0.013 -0.956 -0.417 0.432 -0.512 RESID 204 (S): -0.844 -0.147 -0.023 -0.385 1.458 -0.179 RESID 205 (E): -0.294 -0.033 0.103 -0.527 0.071 -0.468 RESID 206 (R): 0.976 -0.050 -0.228 -0.471 0.536 -0.369 RESID 207 (L): 2.202 -0.260 0.380 -0.409 0.899 0.035 RESID 208 (A): -0.173 -0.060 -0.016 0.041 0.273 -0.072 RESID 209 (M): -2.846 0.160 0.186 -1.340 -0.332 -0.713 RESID 210 (M): 0.020 0.023 -0.010 -1.018 0.198 -0.413 RESID 211 (A): 1.057 -0.140 -0.421 -0.595 0.822 0.196 RESID 212 (E): 0.734 0.089 -0.957 -0.558 0.394 0.353 RESID 213 (Q): 1.144 0.122 0.226 -0.766 -0.504 0.193 RESID 214 (G): 1.470 ----- 2.476 1.358 ----- -0.049 RESID 215 (I): 0.367 -0.254 2.582 0.946 -0.899 -0.204 RESID 216 (S): -6.588 -0.101 0.141 0.520 0.285 -0.598 RESID 217 (G): -1.335 ----- 0.617 0.143 ----- 0.451 RESID 218 (A): 1.015 -0.256 1.744 1.266 -1.351 -0.206 RESID 219 (K): -3.813 -0.097 0.713 -0.255 -2.659 -0.169 RESID 220 (G): -4.273 ----- -0.397 1.212 ----- -0.424 RESID 221 (K): -2.034 0.551 0.910 -2.217 1.902 -0.157 RESID 222 (K): 6.387 0.078 0.630 -0.044 0.000 -0.007 DATA CS_STAT_INFO N RMS: 2.832 ppm Count: 218 Average Difference: 0.687 +/- 2.754 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 227 Average Difference: 0.049 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 0.969 ppm Count: 207 Average Difference: -0.210 +/- 0.949 ppm DATA CS_STAT_INFO CA RMS: 1.178 ppm Count: 213 Average Difference: -0.361 +/- 1.123 ppm DATA CS_STAT_INFO CB RMS: 1.369 ppm Count: 175 Average Difference: -0.211 +/- 1.356 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 218 Average Difference: 0.015 +/- 0.501 ppm