For BMRB entry 18978: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID -2 (G): N 110.000 110.000 110.669 -0.669 RESID -2 (G): CA 45.150 45.150 44.595 0.555 RESID -2 (G): H 8.390 8.390 8.253 0.137 RESID -1 (V): N 119.730 119.730 121.994 -2.264 RESID -1 (V): HA 4.040 4.040 4.168 -0.128 RESID -1 (V): C 175.880 175.880 175.971 -0.091 RESID -1 (V): CA 62.110 62.110 62.203 -0.093 RESID -1 (V): CB 32.760 32.760 33.015 -0.255 RESID -1 (V): H 7.870 7.870 8.193 -0.323 RESID 0 (I): N 125.570 125.570 126.618 -1.048 RESID 0 (I): HA 4.090 4.090 4.415 -0.325 RESID 0 (I): C 175.850 175.850 175.565 0.285 RESID 0 (I): CA 60.800 60.800 60.476 0.324 RESID 0 (I): CB 38.470 38.470 38.957 -0.487 RESID 0 (I): H 8.230 8.230 8.270 -0.040 RESID 1 (M): N 125.930 125.930 124.722 1.208 RESID 1 (M): HA 4.540 4.540 4.886 -0.346 RESID 1 (M): C 174.830 174.830 175.281 -0.451 RESID 1 (M): CA 54.790 54.790 55.588 -0.798 RESID 1 (M): CB 32.640 32.640 33.442 -0.802 RESID 1 (M): H 8.370 8.370 8.488 -0.118 RESID 2 (S): N 116.400 116.400 118.953 -2.553 RESID 2 (S): HA 5.030 5.030 5.012 0.018 RESID 2 (S): C 174.330 174.330 172.733 1.597 RESID 2 (S): CA 57.320 57.320 57.491 -0.171 RESID 2 (S): CB 64.790 64.790 66.715 -1.925 RESID 2 (S): H 7.990 7.990 8.515 -0.525 RESID 3 (E): N 123.670 123.670 120.924 2.746 RESID 3 (E): HA 5.250 5.250 5.436 -0.186 RESID 3 (E): C 172.980 172.980 173.873 -0.893 RESID 3 (E): CA 55.390 55.390 55.508 -0.117 RESID 3 (E): CB 33.910 33.910 34.272 -0.362 RESID 3 (E): H 9.430 9.430 8.582 0.848 RESID 4 (L): N 125.350 125.350 126.027 -0.677 RESID 4 (L): HA 4.870 4.870 4.931 -0.061 RESID 4 (L): C 174.000 174.000 174.547 -0.547 RESID 4 (L): CA 53.020 53.020 53.825 -0.805 RESID 4 (L): CB 46.040 46.040 45.722 0.318 RESID 4 (L): H 8.930 8.930 8.549 0.381 RESID 5 (K): N 124.640 124.640 126.672 -2.032 RESID 5 (K): HA 5.360 5.360 5.077 0.283 RESID 5 (K): C 175.660 175.660 175.391 0.269 RESID 5 (K): CA 54.940 54.940 55.064 -0.124 RESID 5 (K): CB 34.280 34.280 34.073 0.207 RESID 5 (K): H 8.840 8.840 8.419 0.421 RESID 6 (L): N 123.460 123.460 124.791 -1.331 RESID 6 (L): HA 5.430 5.430 4.994 0.436 RESID 6 (L): C 174.630 174.630 175.174 -0.544 RESID 6 (L): CA 52.900 52.900 53.481 -0.581 RESID 6 (L): CB 46.910 46.910 45.679 1.231 RESID 6 (L): H 8.820 8.820 8.333 0.487 RESID 7 (K): N 122.230 122.230 121.582 0.648 RESID 7 (K): HA 5.490 5.490 5.068 0.422 RESID 7 (K): CA 52.270 52.270 52.765 -0.495 RESID 7 (K): CB 37.500 37.500 37.022 0.478 RESID 7 (K): H 9.110 9.110 8.503 0.607 RESID 8 (P): HA 4.100 4.100 4.386 -0.286 RESID 8 (P): CA 62.440 62.440 62.528 -0.088 RESID 8 (P): CB 30.640 30.640 32.470 -1.830 RESID 9 (L): N 123.250 123.250 122.545 0.705 RESID 9 (L): HA 4.320 4.320 4.358 -0.038 RESID 9 (L): CA 57.680 57.680 56.630 1.050 RESID 9 (L): CB 38.760 38.760 40.191 -1.431 RESID 9 (L): H 8.490 8.490 7.912 0.578 RESID 10 (P): HA 4.530 4.530 4.432 0.098 RESID 10 (P): CA 62.880 62.880 62.094 0.786 RESID 10 (P): CB 31.420 31.420 32.084 -0.664 RESID 11 (K): N 119.160 119.160 120.482 -1.322 RESID 11 (K): HA 4.110 4.110 4.347 -0.237 RESID 11 (K): C 175.680 175.680 176.051 -0.371 RESID 11 (K): CA 56.210 56.210 56.073 0.137 RESID 11 (K): CB 30.660 30.660 32.496 -1.836 RESID 11 (K): H 8.180 8.180 8.299 -0.119 RESID 12 (V): N 121.820 121.820 122.575 -0.755 RESID 12 (V): HA 4.280 4.280 4.302 -0.022 RESID 12 (V): C 173.690 173.690 174.868 -1.178 RESID 12 (V): CA 59.830 59.830 60.942 -1.112 RESID 12 (V): CB 34.550 34.550 34.538 0.012 RESID 12 (V): H 7.530 7.530 8.385 -0.855 RESID 13 (E): N 125.610 125.610 124.479 1.131 RESID 13 (E): HA 4.330 4.330 4.396 -0.066 RESID 13 (E): C 175.390 175.390 175.401 -0.011 RESID 13 (E): CA 55.220 55.220 56.220 -1.000 RESID 13 (E): CB 29.970 29.970 30.177 -0.207 RESID 13 (E): H 8.270 8.270 8.519 -0.249 RESID 14 (L): N 125.880 125.880 127.466 -1.586 RESID 14 (L): HA 4.520 4.520 4.473 0.047 RESID 14 (L): CA 51.660 51.660 52.085 -0.425 RESID 14 (L): CB 41.750 41.750 41.991 -0.241 RESID 14 (L): H 8.480 8.480 8.321 0.159 RESID 15 (P): HA 4.760 4.760 4.666 0.094 RESID 15 (P): CA 61.330 61.330 61.799 -0.469 RESID 15 (P): CB 31.060 31.060 31.438 -0.378 RESID 16 (P): HA 4.390 4.390 4.240 0.150 RESID 16 (P): CA 64.550 64.550 65.126 -0.576 RESID 16 (P): CB 31.770 31.770 31.779 -0.009 RESID 17 (D): N 115.820 115.820 115.982 -0.162 RESID 17 (D): HA 4.620 4.620 4.745 -0.125 RESID 17 (D): C 177.100 177.100 177.143 -0.043 RESID 17 (D): CA 53.890 53.890 54.265 -0.375 RESID 17 (D): CB 39.120 39.120 38.956 0.163 RESID 17 (D): H 8.560 8.560 8.796 -0.236 RESID 18 (F): N 119.610 119.610 121.887 -2.277 RESID 18 (F): HA 4.180 4.180 4.137 0.043 RESID 18 (F): C 176.740 176.740 176.638 0.102 RESID 18 (F): CA 61.020 61.020 61.717 -0.696 RESID 18 (F): CB 39.230 39.230 39.457 -0.227 RESID 18 (F): H 7.940 7.940 7.796 0.144 RESID 19 (V): N 116.370 116.370 116.972 -0.602 RESID 19 (V): HA 3.350 3.350 3.628 -0.278 RESID 19 (V): C 176.400 176.400 177.607 -1.207 RESID 19 (V): CA 66.510 66.510 66.487 0.023 RESID 19 (V): CB 31.020 31.020 31.027 -0.007 RESID 19 (V): H 8.010 8.010 7.934 0.076 RESID 20 (D): N 119.190 119.190 119.040 0.150 RESID 20 (D): HA 4.310 4.310 4.294 0.016 RESID 20 (D): C 178.360 178.360 178.608 -0.248 RESID 20 (D): CA 57.110 57.110 56.997 0.113 RESID 20 (D): CB 40.450 40.450 40.023 0.427 RESID 20 (D): H 7.420 7.420 8.410 -0.990 RESID 21 (V): N 119.830 119.830 120.502 -0.672 RESID 21 (V): HA 3.510 3.510 3.581 -0.071 RESID 21 (V): C 178.100 178.100 177.763 0.337 RESID 21 (V): CA 65.570 65.570 66.329 -0.759 RESID 21 (V): CB 31.410 31.410 31.401 0.009 RESID 21 (V): H 7.190 7.190 7.302 -0.112 RESID 22 (I): N 118.490 118.490 119.067 -0.577 RESID 22 (I): HA 3.170 3.170 3.436 -0.266 RESID 22 (I): C 176.660 176.660 178.103 -1.443 RESID 22 (I): CA 65.220 65.220 63.723 1.497 RESID 22 (I): CB 37.500 37.500 36.290 1.210 RESID 22 (I): H 7.660 7.660 7.463 0.197 RESID 23 (R): N 118.260 118.260 120.320 -2.060 RESID 23 (R): HA 3.380 3.380 3.926 -0.546 RESID 23 (R): C 178.060 178.060 178.867 -0.807 RESID 23 (R): CA 60.570 60.570 59.932 0.638 RESID 23 (R): CB 30.070 30.070 30.103 -0.033 RESID 23 (R): H 7.830 7.830 7.744 0.086 RESID 24 (I): N 116.750 116.750 118.389 -1.639 RESID 24 (I): HA 3.720 3.720 3.702 0.018 RESID 24 (I): C 179.090 179.090 177.334 1.756 RESID 24 (I): CA 64.060 64.060 64.411 -0.351 RESID 24 (I): CB 38.030 38.030 37.703 0.327 RESID 24 (I): H 7.350 7.350 7.602 -0.252 RESID 25 (K): N 118.700 118.700 117.859 0.841 RESID 25 (K): HA 4.090 4.090 3.919 0.171 RESID 25 (K): C 178.560 178.560 178.603 -0.043 RESID 25 (K): CA 57.650 57.650 58.722 -1.072 RESID 25 (K): CB 32.090 32.090 32.702 -0.612 RESID 25 (K): H 7.880 7.880 7.500 0.380 RESID 26 (L): N 116.380 116.380 118.091 -1.711 RESID 26 (L): HA 4.230 4.230 4.044 0.186 RESID 26 (L): C 175.880 175.880 177.137 -1.257 RESID 26 (L): CA 54.090 54.090 55.986 -1.896 RESID 26 (L): CB 43.310 43.310 42.422 0.888 RESID 26 (L): H 7.860 7.860 7.653 0.207 RESID 27 (Q): N 119.210 119.210 117.365 1.845 RESID 27 (Q): HA 3.530 3.530 4.034 -0.504 RESID 27 (Q): C 177.480 177.480 177.359 0.121 RESID 27 (Q): CA 58.370 58.370 57.231 1.139 RESID 27 (Q): CB 28.300 28.300 28.661 -0.361 RESID 27 (Q): H 7.190 7.190 7.550 -0.360 RESID 28 (G): N 113.490 113.490 113.225 0.265 RESID 28 (G): C 174.070 174.070 174.343 -0.273 RESID 28 (G): CA 45.280 45.280 45.001 0.279 RESID 28 (G): H 8.940 8.940 8.839 0.101 RESID 29 (K): N 122.060 122.060 122.589 -0.529 RESID 29 (K): HA 4.400 4.400 4.602 -0.202 RESID 29 (K): C 175.560 175.560 175.375 0.185 RESID 29 (K): CA 55.660 55.660 55.371 0.289 RESID 29 (K): CB 32.870 32.870 34.073 -1.203 RESID 29 (K): H 8.350 8.350 7.802 0.548 RESID 30 (T): N 118.150 118.150 116.628 1.522 RESID 30 (T): HA 5.330 5.330 5.188 0.142 RESID 30 (T): C 174.860 174.860 174.454 0.406 RESID 30 (T): CA 62.040 62.040 61.546 0.494 RESID 30 (T): CB 69.420 69.420 70.142 -0.722 RESID 30 (T): H 8.410 8.410 8.273 0.137 RESID 31 (V): N 122.510 122.510 121.123 1.387 RESID 31 (V): HA 4.570 4.570 4.571 -0.001 RESID 31 (V): C 172.970 172.970 173.634 -0.664 RESID 31 (V): CA 59.450 59.450 60.375 -0.925 RESID 31 (V): CB 35.880 35.880 35.329 0.551 RESID 31 (V): H 9.140 9.140 8.959 0.181 RESID 32 (R): N 120.640 120.640 122.798 -2.158 RESID 32 (R): HA 4.750 4.750 4.788 -0.038 RESID 32 (R): C 175.650 175.650 175.413 0.237 RESID 32 (R): CA 53.650 53.650 54.022 -0.372 RESID 32 (R): CB 33.870 33.870 34.231 -0.361 RESID 32 (R): H 8.420 8.420 8.912 -0.492 RESID 33 (T): N 118.590 118.590 119.306 -0.716 RESID 33 (T): HA 3.410 3.410 3.795 -0.385 RESID 33 (T): C 175.020 175.020 175.498 -0.478 RESID 33 (T): CA 65.660 65.660 65.011 0.649 RESID 33 (T): CB 69.400 69.400 68.690 0.710 RESID 33 (T): H 8.370 8.370 8.585 -0.215 RESID 34 (G): N 117.350 117.350 115.465 1.885 RESID 34 (G): C 174.350 174.350 174.701 -0.351 RESID 34 (G): CA 45.000 45.000 44.836 0.164 RESID 34 (G): H 9.090 9.090 8.673 0.417 RESID 35 (D): N 122.240 122.240 122.619 -0.379 RESID 35 (D): HA 4.470 4.470 4.701 -0.231 RESID 35 (D): C 174.570 174.570 175.492 -0.922 RESID 35 (D): CA 55.570 55.570 55.566 0.005 RESID 35 (D): CB 41.680 41.680 41.935 -0.255 RESID 35 (D): H 8.010 8.010 7.806 0.204 RESID 36 (V): N 119.860 119.860 120.141 -0.281 RESID 36 (V): HA 4.950 4.950 4.851 0.099 RESID 36 (V): C 176.330 176.330 175.836 0.494 RESID 36 (V): CA 61.710 61.710 61.059 0.651 RESID 36 (V): CB 32.900 32.900 33.934 -1.034 RESID 36 (V): H 8.330 8.330 8.238 0.092 RESID 37 (I): N 124.990 124.990 127.537 -2.547 RESID 37 (I): HA 4.630 4.630 4.506 0.124 RESID 37 (I): C 174.400 174.400 175.076 -0.676 RESID 37 (I): CA 58.990 58.990 60.355 -1.365 RESID 37 (I): CB 41.810 41.810 41.167 0.643 RESID 37 (I): H 9.160 9.160 8.722 0.438 RESID 38 (G): N 112.060 112.060 113.176 -1.116 RESID 38 (G): C 172.920 172.920 173.655 -0.735 RESID 38 (G): CA 44.580 44.580 44.349 0.231 RESID 38 (G): H 8.660 8.660 8.493 0.167 RESID 39 (I): N 123.220 123.220 124.266 -1.046 RESID 39 (I): HA 4.370 4.370 4.496 -0.126 RESID 39 (I): C 174.500 174.500 175.156 -0.656 RESID 39 (I): CA 59.550 59.550 60.535 -0.985 RESID 39 (I): CB 41.300 41.300 42.122 -0.822 RESID 39 (I): H 8.810 8.810 8.418 0.392 RESID 40 (S): N 121.430 121.430 121.902 -0.472 RESID 40 (S): HA 4.830 4.830 4.979 -0.149 RESID 40 (S): C 174.130 174.130 174.107 0.023 RESID 40 (S): CA 57.770 57.770 57.735 0.035 RESID 40 (S): CB 63.040 63.040 64.231 -1.191 RESID 40 (S): H 8.540 8.540 8.616 -0.076 RESID 41 (I): N 127.060 127.060 125.806 1.254 RESID 41 (I): HA 4.290 4.290 4.364 -0.074 RESID 41 (I): C 175.280 175.280 175.759 -0.479 RESID 41 (I): CA 60.250 60.250 61.054 -0.804 RESID 41 (I): CB 39.840 39.840 40.304 -0.464 RESID 41 (I): H 8.930 8.930 8.590 0.340 RESID 42 (L): N 126.770 126.770 127.579 -0.809 RESID 42 (L): HA 3.890 3.890 3.979 -0.089 RESID 42 (L): C 177.130 177.130 177.042 0.088 RESID 42 (L): CA 55.560 55.560 55.476 0.084 RESID 42 (L): CB 39.370 39.370 40.553 -1.183 RESID 42 (L): H 9.380 9.380 9.185 0.195 RESID 43 (G): N 103.820 103.820 102.899 0.921 RESID 43 (G): C 173.690 173.690 173.652 0.038 RESID 43 (G): CA 45.340 45.340 44.849 0.491 RESID 43 (G): H 8.310 8.310 8.403 -0.093 RESID 44 (K): N 121.160 121.160 120.758 0.402 RESID 44 (K): HA 4.560 4.560 4.630 -0.070 RESID 44 (K): C 174.550 174.550 174.733 -0.183 RESID 44 (K): CA 54.140 54.140 55.511 -1.371 RESID 44 (K): CB 34.620 34.620 35.060 -0.440 RESID 44 (K): H 7.730 7.730 7.646 0.084 RESID 45 (E): N 124.090 124.090 126.893 -2.803 RESID 45 (E): HA 4.280 4.280 4.426 -0.146 RESID 45 (E): C 175.730 175.730 175.710 0.020 RESID 45 (E): CA 56.730 56.730 56.446 0.284 RESID 45 (E): CB 30.070 30.070 30.321 -0.251 RESID 45 (E): H 8.490 8.490 8.681 -0.191 RESID 46 (V): N 129.960 129.960 127.164 2.796 RESID 46 (V): HA 4.030 4.030 4.375 -0.345 RESID 46 (V): C 174.610 174.610 173.864 0.746 RESID 46 (V): CA 61.680 61.680 60.074 1.606 RESID 46 (V): CB 33.880 33.880 35.421 -1.541 RESID 46 (V): H 8.920 8.920 8.684 0.236 RESID 47 (K): N 124.790 124.790 127.839 -3.049 RESID 47 (K): HA 5.120 5.120 4.930 0.190 RESID 47 (K): C 175.380 175.380 175.578 -0.198 RESID 47 (K): CA 55.200 55.200 55.417 -0.217 RESID 47 (K): CB 34.670 34.670 33.749 0.921 RESID 47 (K): H 7.860 7.860 8.317 -0.457 RESID 48 (F): N 118.270 118.270 123.505 -5.235 RESID 48 (F): HA 4.960 4.960 4.850 0.110 RESID 48 (F): C 173.950 173.950 174.793 -0.843 RESID 48 (F): CA 55.910 55.910 57.046 -1.136 RESID 48 (F): CB 42.950 42.950 41.749 1.201 RESID 48 (F): H 9.270 9.270 8.960 0.310 RESID 49 (K): N 121.960 121.960 123.528 -1.568 RESID 49 (K): HA 4.910 4.910 4.856 0.054 RESID 49 (K): C 176.230 176.230 175.561 0.669 RESID 49 (K): CA 53.910 53.910 54.715 -0.805 RESID 49 (K): CB 35.170 35.170 35.694 -0.524 RESID 49 (K): H 9.170 9.170 8.590 0.580 RESID 50 (V): N 127.140 127.140 127.745 -0.605 RESID 50 (V): HA 4.170 4.170 4.053 0.117 RESID 50 (V): C 175.500 175.500 176.484 -0.984 RESID 50 (V): CA 61.980 61.980 62.846 -0.866 RESID 50 (V): CB 29.490 29.490 30.315 -0.825 RESID 50 (V): H 9.400 9.400 8.365 1.035 RESID 51 (V): N 132.840 132.840 129.713 3.127 RESID 51 (V): HA 3.650 3.650 3.894 -0.244 RESID 51 (V): C 176.440 176.440 176.211 0.229 RESID 51 (V): CA 64.930 64.930 65.221 -0.291 RESID 51 (V): CB 32.130 32.130 32.080 0.050 RESID 51 (V): H 8.390 8.390 8.504 -0.114 RESID 52 (Q): N 114.500 114.500 115.163 -0.663 RESID 52 (Q): HA 4.270 4.270 4.556 -0.286 RESID 52 (Q): C 172.290 172.290 173.403 -1.113 RESID 52 (Q): CA 56.640 56.640 55.702 0.938 RESID 52 (Q): CB 32.630 32.630 32.417 0.213 RESID 52 (Q): H 7.470 7.470 7.531 -0.061 RESID 53 (A): N 131.410 131.410 127.364 4.046 RESID 53 (A): HA 4.830 4.830 4.833 -0.003 RESID 53 (A): C 174.270 174.270 175.464 -1.194 RESID 53 (A): CA 50.800 50.800 50.614 0.186 RESID 53 (A): CB 20.100 20.100 21.674 -1.574 RESID 53 (A): H 8.200 8.200 8.278 -0.078 RESID 54 (Y): N 124.140 124.140 124.819 -0.679 RESID 54 (Y): HA 4.540 4.540 4.968 -0.428 RESID 54 (Y): CA 54.270 54.270 55.597 -1.327 RESID 54 (Y): CB 41.360 41.360 41.814 -0.454 RESID 54 (Y): H 8.860 8.860 8.554 0.306 RESID 55 (P): HA 4.120 4.120 4.364 -0.244 RESID 55 (P): CA 63.450 63.450 62.371 1.079 RESID 55 (P): CB 34.170 34.170 33.063 1.107 RESID 56 (S): N 106.200 106.200 114.725 -8.525 RESID 56 (S): HA 4.720 4.720 4.837 -0.117 RESID 56 (S): CA 54.250 54.250 55.637 -1.387 RESID 56 (S): CB 64.530 64.530 64.310 0.220 RESID 56 (S): H 7.380 7.380 8.145 -0.765 RESID 57 (P): HA 4.880 4.880 4.409 0.471 RESID 57 (P): CA 62.990 62.990 62.612 0.378 RESID 57 (P): CB 35.220 35.220 32.421 2.799 RESID 58 (L): N 120.480 120.480 123.616 -3.136 RESID 58 (L): HA 4.430 4.430 4.691 -0.261 RESID 58 (L): C 174.570 174.570 175.252 -0.682 RESID 58 (L): CA 53.900 53.900 54.026 -0.126 RESID 58 (L): CB 44.210 44.210 45.426 -1.216 RESID 58 (L): H 8.960 8.960 8.302 0.658 RESID 59 (R): N 125.180 125.180 125.787 -0.607 RESID 59 (R): HA 4.930 4.930 4.743 0.187 RESID 59 (R): C 175.460 175.460 175.234 0.226 RESID 59 (R): CA 54.040 54.040 54.906 -0.866 RESID 59 (R): CB 30.550 30.550 31.713 -1.163 RESID 59 (R): H 8.130 8.130 8.552 -0.422 RESID 60 (V): N 128.170 128.170 128.175 -0.005 RESID 60 (V): HA 3.410 3.410 4.007 -0.597 RESID 60 (V): C 175.460 175.460 174.915 0.545 RESID 60 (V): CA 65.210 65.210 62.677 2.533 RESID 60 (V): CB 29.840 29.840 31.618 -1.778 RESID 60 (V): H 8.450 8.450 8.277 0.173 RESID 61 (E): N 127.670 127.670 126.977 0.693 RESID 61 (E): HA 4.870 4.870 4.639 0.231 RESID 61 (E): C 176.960 176.960 176.971 -0.011 RESID 61 (E): CA 54.330 54.330 54.467 -0.137 RESID 61 (E): CB 33.280 33.280 33.072 0.208 RESID 61 (E): H 8.620 8.620 8.097 0.523 RESID 62 (D): N 121.140 121.140 122.018 -0.878 RESID 62 (D): HA 4.150 4.150 4.257 -0.107 RESID 62 (D): C 177.460 177.460 176.854 0.606 RESID 62 (D): CA 57.620 57.620 57.279 0.341 RESID 62 (D): CB 40.360 40.360 40.302 0.058 RESID 62 (D): H 8.700 8.700 8.755 -0.055 RESID 63 (R): N 112.890 112.890 117.109 -4.219 RESID 63 (R): HA 4.280 4.280 4.262 0.018 RESID 63 (R): C 176.510 176.510 177.226 -0.716 RESID 63 (R): CA 55.450 55.450 55.973 -0.523 RESID 63 (R): CB 29.990 29.990 29.964 0.026 RESID 63 (R): H 7.760 7.760 8.080 -0.320 RESID 64 (T): N 120.650 120.650 116.935 3.715 RESID 64 (T): HA 4.020 4.020 4.225 -0.205 RESID 64 (T): C 173.810 173.810 174.246 -0.436 RESID 64 (T): CA 64.060 64.060 64.164 -0.104 RESID 64 (T): CB 69.350 69.350 69.433 -0.083 RESID 64 (T): H 7.700 7.700 7.595 0.105 RESID 65 (K): N 130.950 130.950 126.728 4.222 RESID 65 (K): HA 4.270 4.270 4.494 -0.224 RESID 65 (K): C 174.560 174.560 175.207 -0.647 RESID 65 (K): CA 56.280 56.280 56.067 0.213 RESID 65 (K): CB 33.120 33.120 33.681 -0.561 RESID 65 (K): H 8.520 8.520 8.304 0.216 RESID 66 (I): N 128.020 128.020 124.680 3.340 RESID 66 (I): HA 4.850 4.850 4.799 0.051 RESID 66 (I): C 174.650 174.650 176.062 -1.412 RESID 66 (I): CA 59.820 59.820 60.240 -0.420 RESID 66 (I): CB 38.280 38.280 40.493 -2.213 RESID 66 (I): H 8.430 8.430 8.585 -0.155 RESID 67 (T): N 123.870 123.870 123.365 0.505 RESID 67 (T): HA 4.470 4.470 4.717 -0.247 RESID 67 (T): C 172.760 172.760 172.990 -0.230 RESID 67 (T): CA 60.740 60.740 61.371 -0.631 RESID 67 (T): CB 71.320 71.320 70.908 0.412 RESID 67 (T): H 8.870 8.870 8.513 0.357 RESID 68 (L): N 127.070 127.070 127.253 -0.183 RESID 68 (L): HA 5.140 5.140 4.973 0.167 RESID 68 (L): C 176.610 176.610 176.641 -0.031 RESID 68 (L): CA 53.280 53.280 54.116 -0.836 RESID 68 (L): CB 42.600 42.600 43.260 -0.660 RESID 68 (L): H 8.820 8.820 8.652 0.168 RESID 69 (V): N 124.120 124.120 125.289 -1.169 RESID 69 (V): HA 4.260 4.260 4.345 -0.085 RESID 69 (V): CA 61.350 61.350 61.881 -0.531 RESID 69 (V): CB 32.790 32.790 32.173 0.617 RESID 69 (V): H 8.800 8.800 8.413 0.387 RESID 70 (T): N 114.500 114.500 120.631 -6.131 RESID 70 (T): HA 4.410 4.410 4.201 0.209 RESID 70 (T): CA 60.800 60.800 63.902 -3.102 RESID 70 (T): CB 69.650 69.650 69.826 -0.176 RESID 70 (T): H 8.160 8.160 8.671 -0.511 RESID 72 (P): HA 3.930 3.930 4.356 -0.426 RESID 72 (P): CA 64.520 64.520 64.240 0.280 RESID 72 (P): CB 34.140 34.140 32.085 2.055 RESID 73 (V): N 117.500 117.500 115.505 1.995 RESID 73 (V): HA 4.520 4.520 4.428 0.092 RESID 73 (V): C 174.100 174.100 174.183 -0.083 RESID 73 (V): CA 60.010 60.010 59.025 0.985 RESID 73 (V): CB 33.330 33.330 34.813 -1.483 RESID 73 (V): H 7.410 7.410 7.331 0.079 RESID 74 (D): N 124.500 124.500 121.398 3.102 RESID 74 (D): HA 4.910 4.910 4.813 0.097 RESID 74 (D): C 174.000 174.000 175.703 -1.703 RESID 74 (D): CA 53.450 53.450 53.740 -0.290 RESID 74 (D): CB 43.350 43.350 41.376 1.974 RESID 74 (D): H 8.290 8.290 8.358 -0.068 RESID 75 (V): N 122.400 122.400 124.168 -1.768 RESID 75 (V): HA 4.690 4.690 4.270 0.420 RESID 75 (V): C 174.600 174.600 175.281 -0.681 RESID 75 (V): CA 61.200 61.200 61.596 -0.396 RESID 75 (V): CB 33.330 33.330 33.005 0.325 RESID 75 (V): H 7.780 7.780 8.264 -0.484 RESID 76 (L): N 130.300 130.300 127.584 2.716 RESID 76 (L): HA 4.720 4.720 4.622 0.098 RESID 76 (L): C 174.400 174.400 176.178 -1.778 RESID 76 (L): CA 53.630 53.630 54.329 -0.699 RESID 76 (L): CB 44.960 44.960 43.659 1.301 RESID 76 (L): H 9.200 9.200 8.409 0.791 RESID 77 (E): N 118.600 118.600 122.227 -3.627 RESID 77 (E): HA 5.320 5.320 4.531 0.789 RESID 77 (E): C 174.900 174.900 175.054 -0.154 RESID 77 (E): CA 54.090 54.090 55.793 -1.703 RESID 77 (E): CB 34.200 34.200 32.049 2.151 RESID 77 (E): H 8.010 8.010 8.504 -0.494 RESID 78 (A): N 124.500 124.500 124.558 -0.058 RESID 78 (A): HA 4.640 4.640 4.541 0.099 RESID 78 (A): C 175.500 175.500 176.784 -1.284 RESID 78 (A): CA 50.680 50.680 51.503 -0.823 RESID 78 (A): CB 20.810 20.810 20.500 0.310 RESID 78 (A): H 8.800 8.800 8.205 0.595 RESID 79 (K): HA 4.480 4.480 4.391 0.089 RESID 79 (K): C 174.700 174.700 175.608 -0.908 RESID 79 (K): CA 56.100 56.100 56.288 -0.188 RESID 79 (K): CB 30.940 30.940 32.773 -1.833 RESID 80 (I): N 127.300 127.300 123.630 3.670 RESID 80 (I): HA 4.080 4.080 4.248 -0.168 RESID 80 (I): C 172.700 172.700 175.008 -2.308 RESID 80 (I): CA 59.940 59.940 60.138 -0.198 RESID 80 (I): CB 40.930 40.930 38.980 1.950 RESID 80 (I): H 7.380 7.380 8.474 -1.094 RESID 81 (K): HA 4.280 4.280 4.454 -0.174 RESID 81 (K): CA 56.120 56.120 56.132 -0.012 RESID 81 (K): CB 32.750 32.750 33.067 -0.317 RESID 82 (G): N 113.000 113.000 113.771 -0.771 RESID 82 (G): C 174.600 174.600 174.112 0.488 RESID 82 (G): CA 46.870 46.870 44.596 2.274 RESID 82 (G): H 8.210 8.210 8.706 -0.496 RESID 83 (I): N 121.200 121.200 118.971 2.229 RESID 83 (I): HA 3.340 3.340 3.832 -0.492 RESID 83 (I): C 175.000 175.000 176.404 -1.404 RESID 83 (I): CA 64.710 64.710 62.262 2.448 RESID 83 (I): CB 37.490 37.490 37.828 -0.338 RESID 83 (I): H 8.350 8.350 8.099 0.251 RESID 84 (K): N 129.400 129.400 128.664 0.736 RESID 84 (K): HA 4.490 4.490 4.344 0.146 RESID 84 (K): C 175.000 175.000 176.336 -1.336 RESID 84 (K): CA 56.070 56.070 57.181 -1.111 RESID 84 (K): CB 34.490 34.490 34.072 0.418 RESID 84 (K): H 9.160 9.160 8.633 0.527 RESID 85 (D): N 117.500 117.500 117.838 -0.338 RESID 85 (D): HA 4.780 4.780 4.908 -0.128 RESID 85 (D): C 173.200 173.200 173.713 -0.513 RESID 85 (D): CA 53.090 53.090 53.630 -0.540 RESID 85 (D): CB 44.490 44.490 45.010 -0.520 RESID 85 (D): H 7.990 7.990 7.776 0.214 RESID 86 (V): N 119.400 119.400 123.454 -4.054 RESID 86 (V): HA 5.170 5.170 4.679 0.491 RESID 86 (V): C 172.500 172.500 175.201 -2.701 RESID 86 (V): CA 59.750 59.750 61.016 -1.266 RESID 86 (V): CB 35.160 35.160 34.375 0.785 RESID 86 (V): H 8.210 8.210 8.401 -0.191 RESID 87 (I): N 127.100 127.100 127.633 -0.533 RESID 87 (I): HA 4.210 4.210 4.450 -0.240 RESID 87 (I): C 173.600 173.600 174.277 -0.677 RESID 87 (I): CA 60.470 60.470 59.046 1.424 RESID 87 (I): CB 41.490 41.490 40.057 1.433 RESID 87 (I): H 9.190 9.190 8.838 0.352 RESID 88 (L): N 125.700 125.700 128.151 -2.451 RESID 88 (L): HA 5.040 5.040 4.731 0.309 RESID 88 (L): C 174.500 174.500 175.421 -0.921 RESID 88 (L): CA 52.940 52.940 54.069 -1.129 RESID 88 (L): CB 43.510 43.510 45.012 -1.502 RESID 88 (L): H 7.840 7.840 8.453 -0.613 RESID 89 (D): N 127.800 127.800 124.304 3.496 RESID 89 (D): HA 4.770 4.770 5.026 -0.256 RESID 89 (D): C 174.100 174.100 176.444 -2.344 RESID 89 (D): CA 52.620 52.620 52.253 0.367 RESID 89 (D): CB 44.070 44.070 44.184 -0.114 RESID 89 (D): H 8.280 8.280 8.689 -0.409 RESID 90 (E): N 122.400 122.400 123.463 -1.063 RESID 90 (E): HA 3.850 3.850 4.023 -0.173 RESID 90 (E): CA 58.830 58.830 59.389 -0.559 RESID 90 (E): CB 29.410 29.410 29.760 -0.350 RESID 90 (E): H 8.980 8.980 8.686 0.294 RESID 91 (N): HA 4.280 4.280 4.833 -0.553 RESID 91 (N): C 173.600 173.600 173.546 0.054 RESID 91 (N): CA 54.160 54.160 52.950 1.210 RESID 91 (N): CB 39.900 39.900 39.369 0.531 RESID 92 (L): N 117.400 117.400 118.892 -1.492 RESID 92 (L): HA 5.030 5.030 4.742 0.288 RESID 92 (L): C 174.700 174.700 174.296 0.404 RESID 92 (L): CA 53.700 53.700 54.554 -0.855 RESID 92 (L): CB 47.250 47.250 47.043 0.207 RESID 92 (L): H 7.110 7.110 7.809 -0.699 RESID 93 (I): N 121.300 121.300 121.684 -0.384 RESID 93 (I): HA 4.450 4.450 4.565 -0.115 RESID 93 (I): C 174.000 174.000 174.592 -0.592 RESID 93 (I): CA 60.970 60.970 60.764 0.206 RESID 93 (I): CB 40.630 40.630 40.228 0.402 RESID 93 (I): H 8.450 8.450 8.549 -0.099 RESID 94 (V): N 128.000 128.000 128.025 -0.025 RESID 94 (V): HA 4.840 4.840 4.890 -0.050 RESID 94 (V): C 174.000 174.000 174.719 -0.719 RESID 94 (V): CA 61.100 61.100 60.893 0.207 RESID 94 (V): CB 32.120 32.120 34.194 -2.074 RESID 94 (V): H 8.970 8.970 8.622 0.348 RESID 95 (V): N 127.700 127.700 127.385 0.315 RESID 95 (V): HA 4.670 4.670 4.569 0.101 RESID 95 (V): C 173.300 173.300 174.569 -1.269 RESID 95 (V): CA 60.840 60.840 61.338 -0.498 RESID 95 (V): CB 34.240 34.240 34.890 -0.650 RESID 95 (V): H 9.420 9.420 8.513 0.907 RESID 96 (I): N 126.000 126.000 127.965 -1.965 RESID 96 (I): HA 5.220 5.220 5.050 0.170 RESID 96 (I): C 177.100 177.100 175.483 1.617 RESID 96 (I): CA 59.570 59.570 59.609 -0.039 RESID 96 (I): CB 40.750 40.750 40.779 -0.029 RESID 96 (I): H 8.460 8.460 8.779 -0.319 RESID 97 (T): N 118.100 118.100 118.469 -0.369 RESID 97 (T): HA 5.250 5.250 4.907 0.343 RESID 97 (T): C 176.300 176.300 176.192 0.108 RESID 97 (T): CA 59.650 59.650 59.521 0.129 RESID 97 (T): CB 71.890 71.890 71.285 0.605 RESID 97 (T): H 9.050 9.050 8.423 0.627 RESID 98 (E): N 120.100 120.100 122.148 -2.048 RESID 98 (E): HA 4.120 4.120 4.003 0.117 RESID 98 (E): C 176.200 176.200 177.865 -1.665 RESID 98 (E): CA 57.890 57.890 59.409 -1.519 RESID 98 (E): CB 29.530 29.530 29.485 0.045 RESID 98 (E): H 9.220 9.220 8.328 0.892 RESID 99 (E): HA 4.150 4.150 4.307 -0.157 RESID 99 (E): C 174.200 174.200 175.691 -1.491 RESID 99 (E): CA 58.210 58.210 56.146 2.064 RESID 99 (E): CB 29.870 29.870 28.737 1.133 RESID 100 (N): N 113.200 113.200 114.541 -1.341 RESID 100 (N): HA 4.110 4.110 4.410 -0.300 RESID 100 (N): C 173.700 173.700 173.511 0.189 RESID 100 (N): CA 54.400 54.400 54.425 -0.025 RESID 100 (N): CB 35.860 35.860 36.323 -0.463 RESID 100 (N): H 8.020 8.020 8.059 -0.039 RESID 101 (E): N 115.500 115.500 118.468 -2.968 RESID 101 (E): HA 5.150 5.150 4.794 0.356 RESID 101 (E): C 174.900 174.900 174.683 0.217 RESID 101 (E): CA 55.050 55.050 55.018 0.032 RESID 101 (E): CB 31.400 31.400 33.086 -1.686 RESID 101 (E): H 7.230 7.230 7.351 -0.121 RESID 102 (V): N 122.700 122.700 125.329 -2.629 RESID 102 (V): HA 4.920 4.920 4.507 0.413 RESID 102 (V): C 173.700 173.700 174.350 -0.650 RESID 102 (V): CA 60.920 60.920 61.343 -0.423 RESID 102 (V): CB 33.810 33.810 33.622 0.188 RESID 102 (V): H 8.710 8.710 8.848 -0.138 RESID 103 (L): N 127.300 127.300 128.287 -0.987 RESID 103 (L): HA 4.300 4.300 4.979 -0.679 RESID 103 (L): C 174.500 174.500 175.490 -0.990 RESID 103 (L): CA 53.820 53.820 53.531 0.289 RESID 103 (L): H 9.140 9.140 8.390 0.750 RESID 104 (I): N 122.200 122.200 121.982 0.218 RESID 104 (I): HA 4.740 4.740 4.528 0.212 RESID 104 (I): C 173.600 173.600 174.633 -1.033 RESID 104 (I): CA 60.220 60.220 60.501 -0.281 RESID 104 (I): CB 39.150 39.150 39.525 -0.375 RESID 104 (I): H 8.470 8.470 8.114 0.356 RESID 105 (F): N 126.600 126.600 125.675 0.925 RESID 105 (F): HA 5.570 5.570 5.650 -0.080 RESID 105 (F): C 175.800 175.800 175.307 0.493 RESID 105 (F): CA 55.450 55.450 55.974 -0.524 RESID 105 (F): CB 43.670 43.670 42.545 1.125 RESID 105 (F): H 9.330 9.330 9.053 0.277 RESID 106 (N): N 116.000 116.000 118.445 -2.445 RESID 106 (N): HA 5.470 5.470 5.073 0.397 RESID 106 (N): C 176.700 176.700 177.003 -0.303 RESID 106 (N): CA 50.500 50.500 51.112 -0.612 RESID 106 (N): CB 38.600 38.600 39.585 -0.985 RESID 106 (N): H 7.710 7.710 8.373 -0.663 RESID 107 (Q): N 114.500 114.500 119.691 -5.191 RESID 107 (Q): HA 3.890 3.890 4.041 -0.151 RESID 107 (Q): C 173.700 173.700 176.109 -2.409 RESID 107 (Q): CA 57.510 57.510 59.039 -1.529 RESID 107 (Q): CB 27.090 27.090 28.412 -1.322 RESID 107 (Q): H 8.040 8.040 8.807 -0.767 RESID 108 (N): N 115.800 115.800 116.113 -0.313 RESID 108 (N): HA 4.670 4.670 4.620 0.050 RESID 108 (N): C 173.600 173.600 175.266 -1.666 RESID 108 (N): CA 52.090 52.090 53.116 -1.026 RESID 108 (N): CB 38.860 38.860 38.134 0.726 RESID 108 (N): H 7.440 7.440 8.300 -0.860 RESID 109 (L): N 115.200 115.200 117.476 -2.276 RESID 109 (L): HA 3.530 3.530 3.817 -0.287 RESID 109 (L): C 174.700 174.700 175.507 -0.807 RESID 109 (L): CA 55.770 55.770 56.374 -0.604 RESID 109 (L): CB 38.700 38.700 40.955 -2.255 RESID 109 (L): H 8.220 8.220 7.754 0.466 RESID 110 (E): N 117.600 117.600 118.955 -1.355 RESID 110 (E): HA 4.420 4.420 4.728 -0.308 RESID 110 (E): C 175.800 175.800 174.908 0.892 RESID 110 (E): CA 55.180 55.180 54.849 0.331 RESID 110 (E): CB 28.820 28.820 32.589 -3.769 RESID 110 (E): H 7.550 7.550 8.437 -0.887 RESID 111 (E): N 125.900 125.900 123.909 1.991 RESID 111 (E): HA 3.830 3.830 4.315 -0.485 RESID 111 (E): C 175.400 175.400 176.259 -0.859 RESID 111 (E): CA 56.640 56.640 56.134 0.506 RESID 111 (E): CB 30.620 30.620 30.018 0.602 RESID 111 (E): H 8.350 8.350 8.838 -0.488 RESID 112 (L): N 128.000 128.000 128.118 -0.118 RESID 112 (L): HA 4.270 4.270 4.370 -0.100 RESID 112 (L): C 176.100 176.100 176.647 -0.547 RESID 112 (L): CA 55.030 55.030 55.698 -0.668 RESID 112 (L): CB 42.770 42.770 43.508 -0.738 RESID 112 (L): H 9.110 9.110 8.412 0.698 RESID 113 (Y): N 116.300 116.300 119.170 -2.870 RESID 113 (Y): HA 4.330 4.330 4.646 -0.316 RESID 113 (Y): C 171.700 171.700 173.039 -1.339 RESID 113 (Y): CA 57.960 57.960 57.136 0.824 RESID 113 (Y): CB 41.720 41.720 42.087 -0.367 RESID 113 (Y): H 7.250 7.250 7.370 -0.120 RESID 114 (R): N 126.200 126.200 128.248 -2.048 RESID 114 (R): HA 5.020 5.020 4.627 0.393 RESID 114 (R): C 173.500 173.500 174.282 -0.782 RESID 114 (R): CA 54.620 54.620 54.726 -0.106 RESID 114 (R): CB 33.450 33.450 33.116 0.334 RESID 114 (R): H 6.560 6.560 7.995 -1.435 RESID 115 (G): N 111.300 111.300 113.627 -2.327 RESID 115 (G): C 178.100 178.100 171.555 6.545 RESID 115 (G): CA 44.410 44.410 44.947 -0.537 RESID 115 (G): H 8.320 8.320 8.340 -0.020 RESID 116 (K): HA 4.770 4.770 4.696 0.074 RESID 116 (K): C 174.400 174.400 174.937 -0.537 RESID 116 (K): CA 55.190 55.190 55.202 -0.012 RESID 116 (K): CB 34.340 34.340 34.199 0.141 RESID 117 (F): N 125.800 125.800 124.294 1.506 RESID 117 (F): HA 4.550 4.550 4.821 -0.271 RESID 117 (F): C 174.000 174.000 176.338 -2.338 RESID 117 (F): CA 56.850 56.850 56.752 0.098 RESID 117 (F): CB 41.160 41.160 40.901 0.259 RESID 117 (F): H 8.090 8.090 8.593 -0.503 RESID 119 (N): HA 4.660 4.660 4.902 -0.242 RESID 119 (N): C 173.500 173.500 174.060 -0.560 RESID 119 (N): CA 52.480 52.480 52.284 0.196 RESID 119 (N): CB 38.190 38.190 38.199 -0.009 RESID 120 (L): N 120.200 120.200 122.126 -1.926 RESID 120 (L): HA 3.830 3.830 4.024 -0.194 RESID 120 (L): C 175.000 175.000 176.046 -1.046 RESID 120 (L): CA 56.270 56.270 56.333 -0.063 RESID 120 (L): CB 42.770 42.770 41.929 0.841 RESID 120 (L): H 6.900 6.900 7.670 -0.770 RESID 121 (N): N 124.200 124.200 124.652 -0.452 RESID 121 (N): HA 4.890 4.890 4.898 -0.008 RESID 121 (N): C 174.300 174.300 175.259 -0.959 RESID 121 (N): CA 53.880 53.880 54.216 -0.336 RESID 121 (N): CB 40.440 40.440 41.137 -0.697 RESID 121 (N): H 8.900 8.900 8.527 0.373 RESID 122 (K): N 115.100 115.100 120.018 -4.918 RESID 122 (K): HA 4.470 4.470 4.612 -0.142 RESID 122 (K): C 172.500 172.500 174.291 -1.791 RESID 122 (K): CA 55.700 55.700 55.374 0.326 RESID 122 (K): CB 35.660 35.660 35.990 -0.330 RESID 122 (K): H 7.410 7.410 7.852 -0.442 RESID 123 (V): N 121.500 121.500 122.501 -1.001 RESID 123 (V): HA 4.820 4.820 4.368 0.452 RESID 123 (V): C 173.400 173.400 174.889 -1.489 RESID 123 (V): CA 60.690 60.690 61.164 -0.474 RESID 123 (V): CB 34.150 34.150 32.639 1.511 RESID 123 (V): H 7.730 7.730 8.448 -0.718 RESID 124 (L): N 126.600 126.600 130.302 -3.702 RESID 124 (L): HA 4.720 4.720 4.895 -0.175 RESID 124 (L): C 174.200 174.200 174.339 -0.139 RESID 124 (L): CA 53.380 53.380 54.285 -0.905 RESID 124 (L): CB 45.110 45.110 45.796 -0.686 RESID 124 (L): H 9.060 9.060 8.444 0.617 RESID 125 (V): N 120.300 120.300 124.947 -4.647 RESID 125 (V): HA 4.670 4.670 4.560 0.110 RESID 125 (V): C 174.700 174.700 174.496 0.204 RESID 125 (V): CA 60.290 60.290 60.316 -0.026 RESID 125 (V): CB 34.250 34.250 33.875 0.375 RESID 125 (V): H 8.030 8.030 8.412 -0.382 RESID 126 (R): N 127.100 127.100 126.860 0.240 RESID 126 (R): HA 4.470 4.470 4.715 -0.245 RESID 126 (R): C 174.400 174.400 175.308 -0.908 RESID 126 (R): CA 55.830 55.830 54.968 0.862 RESID 126 (R): CB 31.300 31.300 33.582 -2.282 RESID 126 (R): H 8.630 8.630 8.578 0.052 RESID 127 (N): HA 4.290 4.290 4.326 -0.036 RESID 127 (N): C 172.600 172.600 174.185 -1.585 RESID 127 (N): CA 56.060 56.060 55.251 0.810 RESID 127 (N): CB 36.950 36.950 38.000 -1.050 RESID 128 (D): N 117.600 117.600 119.684 -2.084 RESID 128 (D): HA 4.450 4.450 4.559 -0.109 RESID 128 (D): C 174.000 174.000 175.620 -1.620 RESID 128 (D): CA 53.520 53.520 54.521 -1.001 RESID 128 (D): CB 39.810 39.810 40.384 -0.574 RESID 128 (D): H 8.560 8.560 8.479 0.081 RESID 129 (L): N 121.500 121.500 119.884 1.616 RESID 129 (L): HA 5.070 5.070 4.695 0.375 RESID 129 (L): C 174.800 174.800 175.032 -0.232 RESID 129 (L): CA 53.800 53.800 54.084 -0.284 RESID 129 (L): CB 45.120 45.120 44.495 0.625 RESID 129 (L): H 7.730 7.730 7.620 0.110 RESID 130 (V): N 120.600 120.600 122.705 -2.105 RESID 130 (V): HA 4.710 4.710 4.433 0.277 RESID 130 (V): C 173.500 173.500 174.261 -0.761 RESID 130 (V): CA 60.520 60.520 61.094 -0.574 RESID 130 (V): CB 33.750 33.750 34.234 -0.484 RESID 130 (V): H 8.410 8.410 8.226 0.184 RESID 131 (V): HA 4.600 4.600 4.881 -0.281 RESID 131 (V): CA 60.590 60.590 60.209 0.381 RESID 131 (V): CB 33.860 33.860 35.970 -2.110 RESID 132 (I): HA 4.300 4.300 4.355 -0.055 RESID 132 (I): C 174.900 174.900 174.407 0.493 RESID 132 (I): CA 60.480 60.480 58.956 1.524 RESID 132 (I): CB 40.050 40.050 39.595 0.455 RESID 133 (I): N 126.200 126.200 126.739 -0.539 RESID 133 (I): HA 4.670 4.670 4.432 0.238 RESID 133 (I): C 174.200 174.200 174.233 -0.033 RESID 133 (I): CA 59.930 59.930 58.702 1.228 RESID 133 (I): CB 39.120 39.120 38.599 0.521 RESID 133 (I): H 8.490 8.490 8.606 -0.116 RESID 134 (D): N 130.100 130.100 125.603 4.497 RESID 134 (D): HA 4.950 4.950 5.141 -0.191 RESID 134 (D): C 174.600 174.600 176.394 -1.794 RESID 134 (D): CA 52.390 52.390 52.108 0.282 RESID 134 (D): CB 43.370 43.370 43.845 -0.475 RESID 134 (D): H 8.360 8.360 8.077 0.283 RESID 135 (E): N 118.000 118.000 121.053 -3.053 RESID 135 (E): HA 4.210 4.210 3.934 0.276 RESID 135 (E): C 176.200 176.200 177.245 -1.045 RESID 135 (E): CA 58.750 58.750 59.260 -0.510 RESID 135 (E): CB 30.290 30.290 29.766 0.524 RESID 135 (E): H 7.840 7.840 8.613 -0.773 RESID 136 (Q): N 115.200 115.200 115.952 -0.752 RESID 136 (Q): HA 4.870 4.870 4.238 0.632 RESID 136 (Q): C 174.900 174.900 175.924 -1.024 RESID 136 (Q): CA 55.500 55.500 56.986 -1.486 RESID 136 (Q): CB 30.930 30.930 29.862 1.068 RESID 136 (Q): H 8.860 8.860 8.531 0.329 RESID 137 (K): N 118.100 118.100 115.469 2.631 RESID 137 (K): HA 4.910 4.910 4.561 0.349 RESID 137 (K): C 172.400 172.400 173.754 -1.354 RESID 137 (K): CA 55.900 55.900 55.126 0.774 RESID 137 (K): CB 35.540 35.540 35.355 0.186 RESID 137 (K): H 8.260 8.260 8.047 0.213 RESID 138 (L): N 123.500 123.500 122.062 1.438 RESID 138 (L): HA 4.860 4.860 4.841 0.019 RESID 138 (L): C 174.400 174.400 175.984 -1.584 RESID 138 (L): CA 53.510 53.510 54.104 -0.594 RESID 138 (L): CB 44.960 44.960 45.020 -0.060 RESID 138 (L): H 8.410 8.410 8.468 -0.058 RESID 139 (T): N 123.600 123.600 123.018 0.582 RESID 139 (T): HA 4.830 4.830 4.682 0.148 RESID 139 (T): C 171.400 171.400 172.610 -1.210 RESID 139 (T): CA 62.240 62.240 61.511 0.729 RESID 139 (T): CB 70.120 70.120 70.114 0.006 RESID 139 (T): H 8.820 8.820 8.246 0.574 RESID 140 (L): N 130.500 130.500 129.340 1.160 RESID 140 (L): HA 5.030 5.030 4.667 0.363 RESID 140 (L): C 173.700 173.700 175.345 -1.645 RESID 140 (L): CA 53.380 53.380 54.125 -0.745 RESID 140 (L): CB 44.890 44.890 43.599 1.291 RESID 140 (L): H 9.250 9.250 8.698 0.552 RESID 141 (I): N 127.300 127.300 127.357 -0.057 RESID 141 (I): HA 4.660 4.660 4.359 0.301 RESID 141 (I): C 174.200 174.200 174.060 0.140 RESID 141 (I): CA 59.510 59.510 60.378 -0.868 RESID 141 (I): CB 38.850 38.850 39.993 -1.143 RESID 141 (I): H 9.140 9.140 8.700 0.440 RESID 142 (R): N 126.500 126.500 128.384 -1.884 RESID 142 (R): HA 4.880 4.880 4.620 0.260 RESID 142 (R): C 175.100 175.100 175.558 -0.458 RESID 142 (R): CA 54.540 54.540 55.316 -0.776 RESID 142 (R): CB 31.500 31.500 32.335 -0.835 RESID 142 (R): H 8.550 8.550 8.731 -0.181 N HA C CA CB H RESID -1 (V): -2.264 -0.128 -0.091 -0.093 -0.255 -0.323 RESID 0 (I): -1.048 -0.325 0.285 0.324 -0.487 -0.040 RESID 1 (M): 1.208 -0.346 -0.451 -0.798 -0.802 -0.118 RESID 2 (S): -2.553 0.018 1.597 -0.171 -1.925 -0.525 RESID 3 (E): 2.746 -0.186 -0.893 -0.117 -0.362 0.848 RESID 4 (L): -0.677 -0.061 -0.547 -0.805 0.318 0.381 RESID 5 (K): -2.032 0.283 0.269 -0.124 0.207 0.421 RESID 6 (L): -1.331 0.436 -0.544 -0.581 1.231 0.487 RESID 7 (K): 0.648 0.422 ----- -0.495 0.478 0.607 RESID 8 (P): ----- -0.286 ----- -0.088 -1.830 ----- RESID 9 (L): 0.705 -0.038 ----- 1.050 -1.431 0.578 RESID 10 (P): ----- 0.098 ----- 0.786 -0.664 ----- RESID 11 (K): -1.322 -0.237 -0.371 0.137 -1.836 -0.119 RESID 12 (V): -0.755 -0.022 -1.178 -1.112 0.012 -0.855 RESID 13 (E): 1.131 -0.066 -0.011 -1.000 -0.207 -0.249 RESID 14 (L): -1.586 0.047 ----- -0.425 -0.241 0.159 RESID 15 (P): ----- 0.094 ----- -0.469 -0.378 ----- RESID 16 (P): ----- 0.150 ----- -0.576 -0.009 ----- RESID 17 (D): -0.162 -0.125 -0.043 -0.375 0.163 -0.236 RESID 18 (F): -2.277 0.043 0.102 -0.696 -0.227 0.144 RESID 19 (V): -0.602 -0.278 -1.207 0.023 -0.007 0.076 RESID 20 (D): 0.150 0.016 -0.248 0.113 0.427 -0.990 RESID 21 (V): -0.672 -0.071 0.337 -0.759 0.009 -0.112 RESID 22 (I): -0.577 -0.266 -1.443 1.497 1.210 0.197 RESID 23 (R): -2.060 -0.546 -0.807 0.638 -0.033 0.086 RESID 24 (I): -1.639 0.018 1.756 -0.351 0.327 -0.252 RESID 25 (K): 0.841 0.171 -0.043 -1.072 -0.612 0.380 RESID 26 (L): -1.711 0.186 -1.257 -1.896 0.888 0.207 RESID 27 (Q): 1.845 -0.504 0.121 1.139 -0.361 -0.360 RESID 28 (G): 0.265 ----- -0.273 0.279 ----- 0.101 RESID 29 (K): -0.529 -0.202 0.185 0.289 -1.203 0.548 RESID 30 (T): 1.522 0.142 0.406 0.494 -0.722 0.137 RESID 31 (V): 1.387 -0.001 -0.664 -0.925 0.551 0.181 RESID 32 (R): -2.158 -0.038 0.237 -0.372 -0.361 -0.492 RESID 33 (T): -0.716 -0.385 -0.478 0.649 0.710 -0.215 RESID 34 (G): 1.885 ----- -0.351 0.164 ----- 0.417 RESID 35 (D): -0.379 -0.231 -0.922 0.005 -0.255 0.204 RESID 36 (V): -0.281 0.099 0.494 0.651 -1.034 0.092 RESID 37 (I): -2.547 0.124 -0.676 -1.365 0.643 0.438 RESID 38 (G): -1.116 ----- -0.735 0.231 ----- 0.167 RESID 39 (I): -1.046 -0.126 -0.656 -0.985 -0.822 0.392 RESID 40 (S): -0.472 -0.149 0.023 0.035 -1.191 -0.076 RESID 41 (I): 1.254 -0.074 -0.479 -0.804 -0.464 0.340 RESID 42 (L): -0.809 -0.089 0.088 0.084 -1.183 0.195 RESID 43 (G): 0.921 ----- 0.038 0.491 ----- -0.093 RESID 44 (K): 0.402 -0.070 -0.183 -1.371 -0.440 0.084 RESID 45 (E): -2.803 -0.146 0.020 0.284 -0.251 -0.191 RESID 46 (V): 2.796 -0.345 0.746 1.606 -1.541 0.236 RESID 47 (K): -3.049 0.190 -0.198 -0.217 0.921 -0.457 RESID 48 (F): -5.235 0.110 -0.843 -1.136 1.201 0.310 RESID 49 (K): -1.568 0.054 0.669 -0.805 -0.524 0.580 RESID 50 (V): -0.605 0.117 -0.984 -0.866 -0.825 1.035 RESID 51 (V): 3.127 -0.244 0.229 -0.291 0.050 -0.114 RESID 52 (Q): -0.663 -0.286 -1.113 0.938 0.213 -0.061 RESID 53 (A): 4.046 -0.003 -1.194 0.186 -1.574 -0.078 RESID 54 (Y): -0.679 -0.428 ----- -1.327 -0.454 0.306 RESID 55 (P): ----- -0.244 ----- 1.079 1.107 ----- RESID 56 (S): -8.525 -0.117 ----- -1.387 0.220 -0.765 RESID 57 (P): ----- 0.471 ----- 0.378 2.799 ----- RESID 58 (L): -3.136 -0.261 -0.682 -0.126 -1.216 0.658 RESID 59 (R): -0.607 0.187 0.226 -0.866 -1.163 -0.422 RESID 60 (V): -0.005 -0.597 0.545 2.533 -1.778 0.173 RESID 61 (E): 0.693 0.231 -0.011 -0.137 0.208 0.523 RESID 62 (D): -0.878 -0.107 0.606 0.341 0.058 -0.055 RESID 63 (R): -4.219 0.018 -0.716 -0.523 0.026 -0.320 RESID 64 (T): 3.715 -0.205 -0.436 -0.104 -0.083 0.105 RESID 65 (K): 4.222 -0.224 -0.647 0.213 -0.561 0.216 RESID 66 (I): 3.340 0.051 -1.412 -0.420 -2.213 -0.155 RESID 67 (T): 0.505 -0.247 -0.230 -0.631 0.412 0.357 RESID 68 (L): -0.183 0.167 -0.031 -0.836 -0.660 0.168 RESID 69 (V): -1.169 -0.085 ----- -0.531 0.617 0.387 RESID 70 (T): -6.131 0.209 ----- -3.102 -0.176 -0.511 RESID 72 (P): ----- -0.426 ----- 0.280 2.055 ----- RESID 73 (V): 1.995 0.092 -0.083 0.985 -1.483 0.079 RESID 74 (D): 3.102 0.097 -1.703 -0.290 1.974 -0.068 RESID 75 (V): -1.768 0.420 -0.681 -0.396 0.325 -0.484 RESID 76 (L): 2.716 0.098 -1.778 -0.699 1.301 0.791 RESID 77 (E): -3.627 0.789 -0.154 -1.703 2.151 -0.494 RESID 78 (A): -0.058 0.099 -1.284 -0.823 0.310 0.595 RESID 79 (K): ----- 0.089 -0.908 -0.188 -1.833 ----- RESID 80 (I): 3.670 -0.168 -2.308 -0.198 1.950 -1.094 RESID 81 (K): ----- -0.174 ----- -0.012 -0.317 ----- RESID 82 (G): -0.771 ----- 0.488 2.274 ----- -0.496 RESID 83 (I): 2.229 -0.492 -1.404 2.448 -0.338 0.251 RESID 84 (K): 0.736 0.146 -1.336 -1.111 0.418 0.527 RESID 85 (D): -0.338 -0.128 -0.513 -0.540 -0.520 0.214 RESID 86 (V): -4.054 0.491 -2.701 -1.266 0.785 -0.191 RESID 87 (I): -0.533 -0.240 -0.677 1.424 1.433 0.352 RESID 88 (L): -2.451 0.309 -0.921 -1.129 -1.502 -0.613 RESID 89 (D): 3.496 -0.256 -2.344 0.367 -0.114 -0.409 RESID 90 (E): -1.063 -0.173 ----- -0.559 -0.350 0.294 RESID 91 (N): ----- -0.553 0.054 1.210 0.531 ----- RESID 92 (L): -1.492 0.288 0.404 -0.855 0.207 -0.699 RESID 93 (I): -0.384 -0.115 -0.592 0.206 0.402 -0.099 RESID 94 (V): -0.025 -0.050 -0.719 0.207 -2.074 0.348 RESID 95 (V): 0.315 0.101 -1.269 -0.498 -0.650 0.907 RESID 96 (I): -1.965 0.170 1.617 -0.039 -0.029 -0.319 RESID 97 (T): -0.369 0.343 0.108 0.129 0.605 0.627 RESID 98 (E): -2.048 0.117 -1.665 -1.519 0.045 0.892 RESID 99 (E): ----- -0.157 -1.491 2.064 1.133 ----- RESID 100 (N): -1.341 -0.300 0.189 -0.025 -0.463 -0.039 RESID 101 (E): -2.968 0.356 0.217 0.032 -1.686 -0.121 RESID 102 (V): -2.629 0.413 -0.650 -0.423 0.188 -0.138 RESID 103 (L): -0.987 -0.679 -0.990 0.289 ----- 0.750 RESID 104 (I): 0.218 0.212 -1.033 -0.281 -0.375 0.356 RESID 105 (F): 0.925 -0.080 0.493 -0.524 1.125 0.277 RESID 106 (N): -2.445 0.397 -0.303 -0.612 -0.985 -0.663 RESID 107 (Q): -5.191 -0.151 -2.409 -1.529 -1.322 -0.767 RESID 108 (N): -0.313 0.050 -1.666 -1.026 0.726 -0.860 RESID 109 (L): -2.276 -0.287 -0.807 -0.604 -2.255 0.466 RESID 110 (E): -1.355 -0.308 0.892 0.331 -3.769 -0.887 RESID 111 (E): 1.991 -0.485 -0.859 0.506 0.602 -0.488 RESID 112 (L): -0.118 -0.100 -0.547 -0.668 -0.738 0.698 RESID 113 (Y): -2.870 -0.316 -1.339 0.824 -0.367 -0.120 RESID 114 (R): -2.048 0.393 -0.782 -0.106 0.334 -1.435 RESID 115 (G): -2.327 ----- 6.545 -0.537 ----- -0.020 RESID 116 (K): ----- 0.074 -0.537 -0.012 0.141 ----- RESID 117 (F): 1.506 -0.271 -2.338 0.098 0.259 -0.503 RESID 119 (N): ----- -0.242 -0.560 0.196 -0.009 ----- RESID 120 (L): -1.926 -0.194 -1.046 -0.063 0.841 -0.770 RESID 121 (N): -0.452 -0.008 -0.959 -0.336 -0.697 0.373 RESID 122 (K): -4.918 -0.142 -1.791 0.326 -0.330 -0.442 RESID 123 (V): -1.001 0.452 -1.489 -0.474 1.511 -0.718 RESID 124 (L): -3.702 -0.175 -0.139 -0.905 -0.686 0.617 RESID 125 (V): -4.647 0.110 0.204 -0.026 0.375 -0.382 RESID 126 (R): 0.240 -0.245 -0.908 0.862 -2.282 0.052 RESID 127 (N): ----- -0.036 -1.585 0.810 -1.050 ----- RESID 128 (D): -2.084 -0.109 -1.620 -1.001 -0.574 0.081 RESID 129 (L): 1.616 0.375 -0.232 -0.284 0.625 0.110 RESID 130 (V): -2.105 0.277 -0.761 -0.574 -0.484 0.184 RESID 131 (V): ----- -0.281 ----- 0.381 -2.110 ----- RESID 132 (I): ----- -0.055 0.493 1.524 0.455 ----- RESID 133 (I): -0.539 0.238 -0.033 1.228 0.521 -0.116 RESID 134 (D): 4.497 -0.191 -1.794 0.282 -0.475 0.283 RESID 135 (E): -3.053 0.276 -1.045 -0.510 0.524 -0.773 RESID 136 (Q): -0.752 0.632 -1.024 -1.486 1.068 0.329 RESID 137 (K): 2.631 0.349 -1.354 0.774 0.186 0.213 RESID 138 (L): 1.438 0.019 -1.584 -0.594 -0.060 -0.058 RESID 139 (T): 0.582 0.148 -1.210 0.729 0.006 0.574 RESID 140 (L): 1.160 0.363 -1.645 -0.745 1.291 0.552 RESID 141 (I): -0.057 0.301 0.140 -0.868 -1.143 0.440 RESID 142 (R): -1.884 0.260 -0.458 -0.776 -0.835 -0.181 DATA CS_STAT_INFO N RMS: 2.272 ppm Count: 127 Average Difference: 0.582 +/- 2.205 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 150 Average Difference: 0.013 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 1.150 ppm Count: 125 Average Difference: 0.498 +/- 1.041 ppm DATA CS_STAT_INFO CA RMS: 0.871 ppm Count: 143 Average Difference: 0.140 +/- 0.862 ppm DATA CS_STAT_INFO CB RMS: 1.033 ppm Count: 135 Average Difference: 0.169 +/- 1.023 ppm DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 127 Average Difference: -0.021 +/- 0.467 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID -2 (G): N 110.000 110.000 111.646 -1.646 RESID -2 (G): CA 45.150 45.150 44.645 0.505 RESID -2 (G): H 8.390 8.390 8.308 0.082 RESID -1 (V): N 119.730 119.730 122.349 -2.619 RESID -1 (V): HA 4.040 4.040 4.157 -0.117 RESID -1 (V): C 175.880 175.880 175.972 -0.092 RESID -1 (V): CA 62.110 62.110 62.309 -0.199 RESID -1 (V): CB 32.760 32.760 32.684 0.076 RESID -1 (V): H 7.870 7.870 8.227 -0.357 RESID 0 (I): N 125.570 125.570 127.459 -1.889 RESID 0 (I): HA 4.090 4.090 4.481 -0.391 RESID 0 (I): C 175.850 175.850 175.448 0.402 RESID 0 (I): CA 60.800 60.800 60.442 0.358 RESID 0 (I): CB 38.470 38.470 39.023 -0.553 RESID 0 (I): H 8.230 8.230 8.296 -0.066 RESID 1 (M): N 125.930 125.930 125.740 0.190 RESID 1 (M): HA 4.540 4.540 4.770 -0.230 RESID 1 (M): C 174.830 174.830 175.307 -0.477 RESID 1 (M): CA 54.790 54.790 55.450 -0.660 RESID 1 (M): CB 32.640 32.640 33.420 -0.780 RESID 1 (M): H 8.370 8.370 8.385 -0.015 RESID 2 (S): N 116.400 116.400 117.815 -1.415 RESID 2 (S): HA 5.030 5.030 5.087 -0.057 RESID 2 (S): C 174.330 174.330 173.406 0.924 RESID 2 (S): CA 57.320 57.320 56.975 0.345 RESID 2 (S): CB 64.790 64.790 66.058 -1.268 RESID 2 (S): H 7.990 7.990 8.315 -0.325 RESID 3 (E): N 123.670 123.670 124.064 -0.394 RESID 3 (E): HA 5.250 5.250 5.447 -0.197 RESID 3 (E): C 172.980 172.980 173.795 -0.815 RESID 3 (E): CA 55.390 55.390 55.379 0.011 RESID 3 (E): CB 33.910 33.910 34.446 -0.536 RESID 3 (E): H 9.430 9.430 8.643 0.787 RESID 4 (L): N 125.350 125.350 125.947 -0.597 RESID 4 (L): HA 4.870 4.870 4.946 -0.076 RESID 4 (L): C 174.000 174.000 174.393 -0.393 RESID 4 (L): CA 53.020 53.020 53.792 -0.772 RESID 4 (L): CB 46.040 46.040 45.882 0.158 RESID 4 (L): H 8.930 8.930 8.604 0.326 RESID 5 (K): N 124.640 124.640 125.977 -1.337 RESID 5 (K): HA 5.360 5.360 5.050 0.310 RESID 5 (K): C 175.660 175.660 175.464 0.196 RESID 5 (K): CA 54.940 54.940 55.170 -0.230 RESID 5 (K): CB 34.280 34.280 34.315 -0.035 RESID 5 (K): H 8.840 8.840 8.296 0.544 RESID 6 (L): N 123.460 123.460 124.830 -1.370 RESID 6 (L): HA 5.430 5.430 5.137 0.293 RESID 6 (L): C 174.630 174.630 175.303 -0.673 RESID 6 (L): CA 52.900 52.900 53.517 -0.617 RESID 6 (L): CB 46.910 46.910 45.446 1.464 RESID 6 (L): H 8.820 8.820 8.325 0.495 RESID 7 (K): N 122.230 122.230 121.211 1.019 RESID 7 (K): HA 5.490 5.490 5.354 0.136 RESID 7 (K): CA 52.270 52.270 52.873 -0.603 RESID 7 (K): CB 37.500 37.500 37.025 0.475 RESID 7 (K): H 9.110 9.110 8.579 0.531 RESID 8 (P): HA 4.100 4.100 4.419 -0.319 RESID 8 (P): CA 62.440 62.440 62.407 0.033 RESID 8 (P): CB 30.640 30.640 32.664 -2.025 RESID 9 (L): N 123.250 123.250 121.776 1.474 RESID 9 (L): HA 4.320 4.320 4.408 -0.088 RESID 9 (L): CA 57.680 57.680 57.359 0.321 RESID 9 (L): CB 38.760 38.760 39.845 -1.085 RESID 9 (L): H 8.490 8.490 7.916 0.574 RESID 10 (P): HA 4.530 4.530 4.427 0.103 RESID 10 (P): CA 62.880 62.880 62.090 0.790 RESID 10 (P): CB 31.420 31.420 32.014 -0.594 RESID 11 (K): N 119.160 119.160 121.226 -2.066 RESID 11 (K): HA 4.110 4.110 4.447 -0.337 RESID 11 (K): C 175.680 175.680 176.011 -0.331 RESID 11 (K): CA 56.210 56.210 56.068 0.142 RESID 11 (K): CB 30.660 30.660 32.100 -1.440 RESID 11 (K): H 8.180 8.180 8.366 -0.186 RESID 12 (V): N 121.820 121.820 122.697 -0.877 RESID 12 (V): HA 4.280 4.280 4.270 0.010 RESID 12 (V): C 173.690 173.690 174.731 -1.041 RESID 12 (V): CA 59.830 59.830 61.160 -1.330 RESID 12 (V): CB 34.550 34.550 34.498 0.052 RESID 12 (V): H 7.530 7.530 8.113 -0.583 RESID 13 (E): N 125.610 125.610 124.503 1.107 RESID 13 (E): HA 4.330 4.330 4.376 -0.046 RESID 13 (E): C 175.390 175.390 176.238 -0.848 RESID 13 (E): CA 55.220 55.220 56.347 -1.127 RESID 13 (E): CB 29.970 29.970 29.962 0.008 RESID 13 (E): H 8.270 8.270 8.402 -0.132 RESID 14 (L): N 125.880 125.880 126.773 -0.893 RESID 14 (L): HA 4.520 4.520 4.540 -0.020 RESID 14 (L): CA 51.660 51.660 52.242 -0.582 RESID 14 (L): CB 41.750 41.750 42.077 -0.327 RESID 14 (L): H 8.480 8.480 8.238 0.242 RESID 15 (P): HA 4.760 4.760 4.606 0.154 RESID 15 (P): CA 61.330 61.330 62.030 -0.700 RESID 15 (P): CB 31.060 31.060 31.303 -0.243 RESID 16 (P): HA 4.390 4.390 4.259 0.131 RESID 16 (P): CA 64.550 64.550 65.067 -0.516 RESID 16 (P): CB 31.770 31.770 31.868 -0.098 RESID 17 (D): N 115.820 115.820 115.537 0.283 RESID 17 (D): HA 4.620 4.620 4.703 -0.083 RESID 17 (D): C 177.100 177.100 176.727 0.373 RESID 17 (D): CA 53.890 53.890 53.728 0.162 RESID 17 (D): CB 39.120 39.120 38.776 0.344 RESID 17 (D): H 8.560 8.560 8.711 -0.151 RESID 18 (F): N 119.610 119.610 122.007 -2.397 RESID 18 (F): HA 4.180 4.180 4.120 0.060 RESID 18 (F): C 176.740 176.740 176.658 0.082 RESID 18 (F): CA 61.020 61.020 61.832 -0.812 RESID 18 (F): CB 39.230 39.230 39.314 -0.084 RESID 18 (F): H 7.940 7.940 7.664 0.276 RESID 19 (V): N 116.370 116.370 118.865 -2.495 RESID 19 (V): HA 3.350 3.350 3.585 -0.235 RESID 19 (V): C 176.400 176.400 176.969 -0.569 RESID 19 (V): CA 66.510 66.510 66.722 -0.212 RESID 19 (V): CB 31.020 31.020 31.729 -0.709 RESID 19 (V): H 8.010 8.010 8.395 -0.385 RESID 20 (D): N 119.190 119.190 119.251 -0.061 RESID 20 (D): HA 4.310 4.310 4.330 -0.020 RESID 20 (D): C 178.360 178.360 178.847 -0.487 RESID 20 (D): CA 57.110 57.110 57.569 -0.459 RESID 20 (D): CB 40.450 40.450 40.010 0.440 RESID 20 (D): H 7.420 7.420 7.473 -0.053 RESID 21 (V): N 119.830 119.830 120.090 -0.260 RESID 21 (V): HA 3.510 3.510 3.622 -0.112 RESID 21 (V): C 178.100 178.100 178.092 0.008 RESID 21 (V): CA 65.570 65.570 65.735 -0.165 RESID 21 (V): CB 31.410 31.410 31.030 0.380 RESID 21 (V): H 7.190 7.190 7.422 -0.232 RESID 22 (I): N 118.490 118.490 119.472 -0.982 RESID 22 (I): HA 3.170 3.170 3.442 -0.272 RESID 22 (I): C 176.660 176.660 178.112 -1.452 RESID 22 (I): CA 65.220 65.220 63.807 1.413 RESID 22 (I): CB 37.500 37.500 36.102 1.398 RESID 22 (I): H 7.660 7.660 7.644 0.016 RESID 23 (R): N 118.260 118.260 120.401 -2.141 RESID 23 (R): HA 3.380 3.380 3.916 -0.536 RESID 23 (R): C 178.060 178.060 178.860 -0.800 RESID 23 (R): CA 60.570 60.570 59.935 0.634 RESID 23 (R): CB 30.070 30.070 30.058 0.012 RESID 23 (R): H 7.830 7.830 7.818 0.012 RESID 24 (I): N 116.750 116.750 117.772 -1.022 RESID 24 (I): HA 3.720 3.720 3.694 0.026 RESID 24 (I): C 179.090 179.090 177.125 1.965 RESID 24 (I): CA 64.060 64.060 64.629 -0.569 RESID 24 (I): CB 38.030 38.030 37.890 0.140 RESID 24 (I): H 7.350 7.350 7.477 -0.127 RESID 25 (K): N 118.700 118.700 117.466 1.234 RESID 25 (K): HA 4.090 4.090 3.985 0.105 RESID 25 (K): C 178.560 178.560 178.081 0.479 RESID 25 (K): CA 57.650 57.650 58.418 -0.768 RESID 25 (K): CB 32.090 32.090 32.781 -0.691 RESID 25 (K): H 7.880 7.880 7.590 0.290 RESID 26 (L): N 116.380 116.380 117.171 -0.791 RESID 26 (L): HA 4.230 4.230 4.200 0.030 RESID 26 (L): C 175.880 175.880 177.116 -1.236 RESID 26 (L): CA 54.090 54.090 55.767 -1.677 RESID 26 (L): CB 43.310 43.310 42.914 0.396 RESID 26 (L): H 7.860 7.860 7.833 0.027 RESID 27 (Q): N 119.210 119.210 117.232 1.978 RESID 27 (Q): HA 3.530 3.530 3.858 -0.328 RESID 27 (Q): C 177.480 177.480 177.135 0.345 RESID 27 (Q): CA 58.370 58.370 57.369 1.001 RESID 27 (Q): CB 28.300 28.300 28.719 -0.419 RESID 27 (Q): H 7.190 7.190 7.677 -0.487 RESID 28 (G): N 113.490 113.490 113.717 -0.227 RESID 28 (G): C 174.070 174.070 174.586 -0.516 RESID 28 (G): CA 45.280 45.280 44.917 0.363 RESID 28 (G): H 8.940 8.940 8.685 0.255 RESID 29 (K): N 122.060 122.060 123.135 -1.075 RESID 29 (K): HA 4.400 4.400 4.660 -0.260 RESID 29 (K): C 175.560 175.560 175.465 0.095 RESID 29 (K): CA 55.660 55.660 55.248 0.412 RESID 29 (K): CB 32.870 32.870 34.129 -1.259 RESID 29 (K): H 8.350 8.350 7.804 0.546 RESID 30 (T): N 118.150 118.150 116.605 1.545 RESID 30 (T): HA 5.330 5.330 4.914 0.416 RESID 30 (T): C 174.860 174.860 174.453 0.407 RESID 30 (T): CA 62.040 62.040 61.895 0.145 RESID 30 (T): CB 69.420 69.420 69.754 -0.334 RESID 30 (T): H 8.410 8.410 8.256 0.154 RESID 31 (V): N 122.510 122.510 120.127 2.383 RESID 31 (V): HA 4.570 4.570 4.615 -0.045 RESID 31 (V): C 172.970 172.970 173.853 -0.883 RESID 31 (V): CA 59.450 59.450 59.735 -0.285 RESID 31 (V): CB 35.880 35.880 35.028 0.852 RESID 31 (V): H 9.140 9.140 9.014 0.126 RESID 32 (R): N 120.640 120.640 121.469 -0.829 RESID 32 (R): HA 4.750 4.750 4.763 -0.013 RESID 32 (R): C 175.650 175.650 175.729 -0.079 RESID 32 (R): CA 53.650 53.650 54.468 -0.818 RESID 32 (R): CB 33.870 33.870 34.518 -0.648 RESID 32 (R): H 8.420 8.420 8.916 -0.496 RESID 33 (T): N 118.590 118.590 117.517 1.073 RESID 33 (T): HA 3.410 3.410 3.821 -0.411 RESID 33 (T): C 175.020 175.020 176.133 -1.113 RESID 33 (T): CA 65.660 65.660 65.013 0.647 RESID 33 (T): CB 69.400 69.400 68.576 0.824 RESID 33 (T): H 8.370 8.370 8.558 -0.188 RESID 34 (G): N 117.350 117.350 116.246 1.104 RESID 34 (G): C 174.350 174.350 174.514 -0.164 RESID 34 (G): CA 45.000 45.000 44.835 0.165 RESID 34 (G): H 9.090 9.090 8.485 0.605 RESID 35 (D): N 122.240 122.240 123.515 -1.275 RESID 35 (D): HA 4.470 4.470 4.657 -0.187 RESID 35 (D): C 174.570 174.570 175.310 -0.740 RESID 35 (D): CA 55.570 55.570 55.595 -0.025 RESID 35 (D): CB 41.680 41.680 41.954 -0.274 RESID 35 (D): H 8.010 8.010 7.823 0.187 RESID 36 (V): N 119.860 119.860 120.620 -0.760 RESID 36 (V): HA 4.950 4.950 4.773 0.177 RESID 36 (V): C 176.330 176.330 175.783 0.547 RESID 36 (V): CA 61.710 61.710 61.156 0.554 RESID 36 (V): CB 32.900 32.900 33.854 -0.954 RESID 36 (V): H 8.330 8.330 8.247 0.083 RESID 37 (I): N 124.990 124.990 127.808 -2.818 RESID 37 (I): HA 4.630 4.630 4.515 0.115 RESID 37 (I): C 174.400 174.400 175.052 -0.652 RESID 37 (I): CA 58.990 58.990 60.385 -1.395 RESID 37 (I): CB 41.810 41.810 41.212 0.598 RESID 37 (I): H 9.160 9.160 8.663 0.497 RESID 38 (G): N 112.060 112.060 113.017 -0.957 RESID 38 (G): C 172.920 172.920 173.732 -0.812 RESID 38 (G): CA 44.580 44.580 44.390 0.190 RESID 38 (G): H 8.660 8.660 8.474 0.186 RESID 39 (I): N 123.220 123.220 124.039 -0.819 RESID 39 (I): HA 4.370 4.370 4.508 -0.138 RESID 39 (I): C 174.500 174.500 175.381 -0.881 RESID 39 (I): CA 59.550 59.550 60.506 -0.956 RESID 39 (I): CB 41.300 41.300 41.955 -0.654 RESID 39 (I): H 8.810 8.810 8.411 0.399 RESID 40 (S): N 121.430 121.430 122.385 -0.955 RESID 40 (S): HA 4.830 4.830 4.974 -0.144 RESID 40 (S): C 174.130 174.130 174.082 0.048 RESID 40 (S): CA 57.770 57.770 57.816 -0.045 RESID 40 (S): CB 63.040 63.040 63.683 -0.643 RESID 40 (S): H 8.540 8.540 8.698 -0.158 RESID 41 (I): N 127.060 127.060 127.122 -0.062 RESID 41 (I): HA 4.290 4.290 4.382 -0.092 RESID 41 (I): C 175.280 175.280 175.649 -0.369 RESID 41 (I): CA 60.250 60.250 59.676 0.574 RESID 41 (I): CB 39.840 39.840 38.413 1.427 RESID 41 (I): H 8.930 8.930 8.544 0.386 RESID 42 (L): N 126.770 126.770 129.224 -2.454 RESID 42 (L): HA 3.890 3.890 4.008 -0.118 RESID 42 (L): C 177.130 177.130 177.095 0.035 RESID 42 (L): CA 55.560 55.560 55.701 -0.141 RESID 42 (L): CB 39.370 39.370 40.369 -0.999 RESID 42 (L): H 9.380 9.380 8.943 0.437 RESID 43 (G): N 103.820 103.820 104.256 -0.436 RESID 43 (G): C 173.690 173.690 173.363 0.327 RESID 43 (G): CA 45.340 45.340 44.842 0.498 RESID 43 (G): H 8.310 8.310 8.439 -0.129 RESID 44 (K): N 121.160 121.160 120.457 0.703 RESID 44 (K): HA 4.560 4.560 4.584 -0.024 RESID 44 (K): C 174.550 174.550 174.772 -0.222 RESID 44 (K): CA 54.140 54.140 55.287 -1.147 RESID 44 (K): CB 34.620 34.620 35.267 -0.647 RESID 44 (K): H 7.730 7.730 7.675 0.055 RESID 45 (E): N 124.090 124.090 128.071 -3.981 RESID 45 (E): HA 4.280 4.280 4.399 -0.119 RESID 45 (E): C 175.730 175.730 175.378 0.352 RESID 45 (E): CA 56.730 56.730 56.441 0.289 RESID 45 (E): CB 30.070 30.070 30.213 -0.143 RESID 45 (E): H 8.490 8.490 8.744 -0.254 RESID 46 (V): N 129.960 129.960 127.514 2.446 RESID 46 (V): HA 4.030 4.030 4.392 -0.362 RESID 46 (V): C 174.610 174.610 173.929 0.681 RESID 46 (V): CA 61.680 61.680 60.356 1.324 RESID 46 (V): CB 33.880 33.880 33.950 -0.070 RESID 46 (V): H 8.920 8.920 8.472 0.448 RESID 47 (K): N 124.790 124.790 128.011 -3.221 RESID 47 (K): HA 5.120 5.120 4.937 0.183 RESID 47 (K): C 175.380 175.380 175.526 -0.146 RESID 47 (K): CA 55.200 55.200 55.209 -0.009 RESID 47 (K): CB 34.670 34.670 33.905 0.765 RESID 47 (K): H 7.860 7.860 8.524 -0.664 RESID 48 (F): N 118.270 118.270 123.662 -5.392 RESID 48 (F): HA 4.960 4.960 4.893 0.067 RESID 48 (F): C 173.950 173.950 174.751 -0.801 RESID 48 (F): CA 55.910 55.910 56.976 -1.066 RESID 48 (F): CB 42.950 42.950 41.726 1.224 RESID 48 (F): H 9.270 9.270 8.902 0.368 RESID 49 (K): N 121.960 121.960 123.299 -1.339 RESID 49 (K): HA 4.910 4.910 4.891 0.019 RESID 49 (K): C 176.230 176.230 175.523 0.707 RESID 49 (K): CA 53.910 53.910 54.428 -0.519 RESID 49 (K): CB 35.170 35.170 36.091 -0.921 RESID 49 (K): H 9.170 9.170 8.661 0.509 RESID 50 (V): N 127.140 127.140 127.454 -0.314 RESID 50 (V): HA 4.170 4.170 4.016 0.154 RESID 50 (V): C 175.500 175.500 176.226 -0.726 RESID 50 (V): CA 61.980 61.980 63.324 -1.343 RESID 50 (V): CB 29.490 29.490 31.200 -1.710 RESID 50 (V): H 9.400 9.400 8.256 1.144 RESID 51 (V): N 132.840 132.840 129.534 3.306 RESID 51 (V): HA 3.650 3.650 3.835 -0.185 RESID 51 (V): C 176.440 176.440 176.226 0.214 RESID 51 (V): CA 64.930 64.930 65.014 -0.084 RESID 51 (V): CB 32.130 32.130 32.339 -0.209 RESID 51 (V): H 8.390 8.390 8.481 -0.091 RESID 52 (Q): N 114.500 114.500 114.992 -0.492 RESID 52 (Q): HA 4.270 4.270 4.556 -0.286 RESID 52 (Q): C 172.290 172.290 173.402 -1.112 RESID 52 (Q): CA 56.640 56.640 55.656 0.984 RESID 52 (Q): CB 32.630 32.630 32.544 0.086 RESID 52 (Q): H 7.470 7.470 7.499 -0.029 RESID 53 (A): N 131.410 131.410 127.622 3.788 RESID 53 (A): HA 4.830 4.830 4.833 -0.003 RESID 53 (A): C 174.270 174.270 175.470 -1.200 RESID 53 (A): CA 50.800 50.800 50.574 0.226 RESID 53 (A): CB 20.100 20.100 21.654 -1.554 RESID 53 (A): H 8.200 8.200 8.329 -0.129 RESID 54 (Y): N 124.140 124.140 124.348 -0.208 RESID 54 (Y): HA 4.540 4.540 4.950 -0.410 RESID 54 (Y): CA 54.270 54.270 55.702 -1.432 RESID 54 (Y): CB 41.360 41.360 41.818 -0.458 RESID 54 (Y): H 8.860 8.860 8.551 0.309 RESID 55 (P): HA 4.120 4.120 4.320 -0.200 RESID 55 (P): CA 63.450 63.450 62.265 1.185 RESID 55 (P): CB 34.170 34.170 32.978 1.192 RESID 56 (S): N 106.200 106.200 115.338 -9.138 RESID 56 (S): HA 4.720 4.720 4.762 -0.042 RESID 56 (S): CA 54.250 54.250 56.245 -1.995 RESID 56 (S): CB 64.530 64.530 64.588 -0.058 RESID 56 (S): H 7.380 7.380 8.138 -0.758 RESID 57 (P): HA 4.880 4.880 4.412 0.468 RESID 57 (P): CA 62.990 62.990 62.965 0.025 RESID 57 (P): CB 35.220 35.220 32.543 2.677 RESID 58 (L): N 120.480 120.480 121.916 -1.436 RESID 58 (L): HA 4.430 4.430 4.687 -0.257 RESID 58 (L): C 174.570 174.570 174.882 -0.312 RESID 58 (L): CA 53.900 53.900 54.167 -0.267 RESID 58 (L): CB 44.210 44.210 46.223 -2.013 RESID 58 (L): H 8.960 8.960 8.381 0.579 RESID 59 (R): N 125.180 125.180 125.108 0.072 RESID 59 (R): HA 4.930 4.930 4.503 0.427 RESID 59 (R): C 175.460 175.460 175.398 0.062 RESID 59 (R): CA 54.040 54.040 55.281 -1.241 RESID 59 (R): CB 30.550 30.550 31.703 -1.153 RESID 59 (R): H 8.130 8.130 8.542 -0.412 RESID 60 (V): N 128.170 128.170 126.839 1.331 RESID 60 (V): HA 3.410 3.410 4.062 -0.652 RESID 60 (V): C 175.460 175.460 174.282 1.178 RESID 60 (V): CA 65.210 65.210 63.141 2.069 RESID 60 (V): CB 29.840 29.840 31.967 -2.127 RESID 60 (V): H 8.450 8.450 8.274 0.176 RESID 61 (E): N 127.670 127.670 127.242 0.428 RESID 61 (E): HA 4.870 4.870 4.534 0.336 RESID 61 (E): C 176.960 176.960 176.399 0.561 RESID 61 (E): CA 54.330 54.330 54.177 0.153 RESID 61 (E): CB 33.280 33.280 33.228 0.052 RESID 61 (E): H 8.620 8.620 7.773 0.847 RESID 62 (D): N 121.140 121.140 124.074 -2.934 RESID 62 (D): HA 4.150 4.150 4.297 -0.147 RESID 62 (D): C 177.460 177.460 177.138 0.322 RESID 62 (D): CA 57.620 57.620 57.624 -0.004 RESID 62 (D): CB 40.360 40.360 40.677 -0.317 RESID 62 (D): H 8.700 8.700 8.776 -0.076 RESID 63 (R): N 112.890 112.890 116.436 -3.546 RESID 63 (R): HA 4.280 4.280 4.245 0.035 RESID 63 (R): C 176.510 176.510 177.429 -0.919 RESID 63 (R): CA 55.450 55.450 56.140 -0.690 RESID 63 (R): CB 29.990 29.990 30.178 -0.188 RESID 63 (R): H 7.760 7.760 8.028 -0.268 RESID 64 (T): N 120.650 120.650 116.911 3.739 RESID 64 (T): HA 4.020 4.020 4.147 -0.127 RESID 64 (T): C 173.810 173.810 174.160 -0.350 RESID 64 (T): CA 64.060 64.060 63.776 0.284 RESID 64 (T): CB 69.350 69.350 69.482 -0.132 RESID 64 (T): H 7.700 7.700 7.671 0.029 RESID 65 (K): N 130.950 130.950 126.948 4.002 RESID 65 (K): HA 4.270 4.270 4.395 -0.125 RESID 65 (K): C 174.560 174.560 175.184 -0.624 RESID 65 (K): CA 56.280 56.280 56.327 -0.047 RESID 65 (K): CB 33.120 33.120 33.085 0.035 RESID 65 (K): H 8.520 8.520 8.172 0.348 RESID 66 (I): N 128.020 128.020 126.144 1.876 RESID 66 (I): HA 4.850 4.850 4.816 0.034 RESID 66 (I): C 174.650 174.650 176.031 -1.381 RESID 66 (I): CA 59.820 59.820 60.122 -0.302 RESID 66 (I): CB 38.280 38.280 40.100 -1.820 RESID 66 (I): H 8.430 8.430 8.595 -0.165 RESID 67 (T): N 123.870 123.870 123.562 0.308 RESID 67 (T): HA 4.470 4.470 4.742 -0.272 RESID 67 (T): C 172.760 172.760 172.882 -0.122 RESID 67 (T): CA 60.740 60.740 61.479 -0.739 RESID 67 (T): CB 71.320 71.320 71.016 0.304 RESID 67 (T): H 8.870 8.870 8.538 0.332 RESID 68 (L): N 127.070 127.070 127.329 -0.259 RESID 68 (L): HA 5.140 5.140 4.990 0.150 RESID 68 (L): C 176.610 176.610 176.704 -0.094 RESID 68 (L): CA 53.280 53.280 54.379 -1.099 RESID 68 (L): CB 42.600 42.600 43.283 -0.683 RESID 68 (L): H 8.820 8.820 8.628 0.192 RESID 69 (V): N 124.120 124.120 125.308 -1.188 RESID 69 (V): HA 4.260 4.260 4.388 -0.128 RESID 69 (V): CA 61.350 61.350 61.825 -0.475 RESID 69 (V): CB 32.790 32.790 33.288 -0.499 RESID 69 (V): H 8.800 8.800 8.515 0.285 RESID 70 (T): N 114.500 114.500 119.299 -4.799 RESID 70 (T): HA 4.410 4.410 4.500 -0.090 RESID 70 (T): CA 60.800 60.800 61.710 -0.910 RESID 70 (T): CB 69.650 69.650 69.420 0.230 RESID 70 (T): H 8.160 8.160 8.556 -0.396 RESID 72 (P): HA 3.930 3.930 4.432 -0.502 RESID 72 (P): CA 64.520 64.520 63.849 0.671 RESID 72 (P): CB 34.140 34.140 32.923 1.216 RESID 73 (V): N 117.500 117.500 114.394 3.106 RESID 73 (V): HA 4.520 4.520 4.456 0.064 RESID 73 (V): C 174.100 174.100 173.889 0.211 RESID 73 (V): CA 60.010 60.010 59.850 0.160 RESID 73 (V): CB 33.330 33.330 34.361 -1.031 RESID 73 (V): H 7.410 7.410 7.519 -0.109 RESID 74 (D): N 124.500 124.500 121.439 3.061 RESID 74 (D): HA 4.910 4.910 4.901 0.009 RESID 74 (D): C 174.000 174.000 175.537 -1.537 RESID 74 (D): CA 53.450 53.450 53.703 -0.253 RESID 74 (D): CB 43.350 43.350 41.327 2.023 RESID 74 (D): H 8.290 8.290 8.355 -0.065 RESID 75 (V): N 122.400 122.400 125.168 -2.768 RESID 75 (V): HA 4.690 4.690 4.337 0.353 RESID 75 (V): C 174.600 174.600 175.244 -0.644 RESID 75 (V): CA 61.200 61.200 61.589 -0.389 RESID 75 (V): CB 33.330 33.330 33.185 0.145 RESID 75 (V): H 7.780 7.780 8.466 -0.686 RESID 76 (L): N 130.300 130.300 128.199 2.101 RESID 76 (L): HA 4.720 4.720 4.667 0.053 RESID 76 (L): C 174.400 174.400 176.201 -1.801 RESID 76 (L): CA 53.630 53.630 54.149 -0.519 RESID 76 (L): CB 44.960 44.960 43.531 1.429 RESID 76 (L): H 9.200 9.200 8.441 0.759 RESID 77 (E): N 118.600 118.600 122.278 -3.678 RESID 77 (E): HA 5.320 5.320 4.515 0.805 RESID 77 (E): C 174.900 174.900 174.960 -0.060 RESID 77 (E): CA 54.090 54.090 55.780 -1.690 RESID 77 (E): CB 34.200 34.200 32.064 2.136 RESID 77 (E): H 8.010 8.010 8.542 -0.532 RESID 78 (A): N 124.500 124.500 125.166 -0.666 RESID 78 (A): HA 4.640 4.640 4.489 0.151 RESID 78 (A): C 175.500 175.500 177.044 -1.544 RESID 78 (A): CA 50.680 50.680 51.512 -0.832 RESID 78 (A): CB 20.810 20.810 20.179 0.631 RESID 78 (A): H 8.800 8.800 8.196 0.604 RESID 79 (K): HA 4.480 4.480 4.407 0.073 RESID 79 (K): C 174.700 174.700 175.552 -0.852 RESID 79 (K): CA 56.100 56.100 55.896 0.204 RESID 79 (K): CB 30.940 30.940 32.021 -1.081 RESID 80 (I): N 127.300 127.300 124.585 2.715 RESID 80 (I): HA 4.080 4.080 4.269 -0.189 RESID 80 (I): C 172.700 172.700 174.865 -2.165 RESID 80 (I): CA 59.940 59.940 60.472 -0.532 RESID 80 (I): CB 40.930 40.930 38.819 2.111 RESID 80 (I): H 7.380 7.380 8.493 -1.113 RESID 81 (K): HA 4.280 4.280 4.538 -0.258 RESID 81 (K): CA 56.120 56.120 55.848 0.272 RESID 81 (K): CB 32.750 32.750 33.079 -0.329 RESID 82 (G): N 113.000 113.000 112.004 0.996 RESID 82 (G): C 174.600 174.600 174.137 0.463 RESID 82 (G): CA 46.870 46.870 44.634 2.236 RESID 82 (G): H 8.210 8.210 8.724 -0.514 RESID 83 (I): N 121.200 121.200 119.029 2.171 RESID 83 (I): HA 3.340 3.340 3.889 -0.549 RESID 83 (I): C 175.000 175.000 176.328 -1.328 RESID 83 (I): CA 64.710 64.710 62.059 2.651 RESID 83 (I): CB 37.490 37.490 38.001 -0.511 RESID 83 (I): H 8.350 8.350 8.094 0.256 RESID 84 (K): N 129.400 129.400 128.473 0.927 RESID 84 (K): HA 4.490 4.490 4.380 0.110 RESID 84 (K): C 175.000 175.000 176.241 -1.241 RESID 84 (K): CA 56.070 56.070 56.984 -0.914 RESID 84 (K): CB 34.490 34.490 34.149 0.341 RESID 84 (K): H 9.160 9.160 8.609 0.551 RESID 85 (D): N 117.500 117.500 117.356 0.144 RESID 85 (D): HA 4.780 4.780 4.887 -0.107 RESID 85 (D): C 173.200 173.200 173.751 -0.551 RESID 85 (D): CA 53.090 53.090 53.890 -0.800 RESID 85 (D): CB 44.490 44.490 45.151 -0.661 RESID 85 (D): H 7.990 7.990 7.889 0.101 RESID 86 (V): N 119.400 119.400 121.642 -2.242 RESID 86 (V): HA 5.170 5.170 4.574 0.596 RESID 86 (V): C 172.500 172.500 175.130 -2.630 RESID 86 (V): CA 59.750 59.750 60.943 -1.193 RESID 86 (V): CB 35.160 35.160 34.025 1.135 RESID 86 (V): H 8.210 8.210 8.453 -0.243 RESID 87 (I): N 127.100 127.100 128.456 -1.356 RESID 87 (I): HA 4.210 4.210 4.435 -0.225 RESID 87 (I): C 173.600 173.600 174.164 -0.564 RESID 87 (I): CA 60.470 60.470 60.424 0.046 RESID 87 (I): CB 41.490 41.490 40.764 0.726 RESID 87 (I): H 9.190 9.190 8.622 0.568 RESID 88 (L): N 125.700 125.700 128.630 -2.930 RESID 88 (L): HA 5.040 5.040 4.759 0.281 RESID 88 (L): C 174.500 174.500 175.005 -0.505 RESID 88 (L): CA 52.940 52.940 54.089 -1.149 RESID 88 (L): CB 43.510 43.510 44.582 -1.072 RESID 88 (L): H 7.840 7.840 8.387 -0.547 RESID 89 (D): N 127.800 127.800 125.506 2.294 RESID 89 (D): HA 4.770 4.770 5.023 -0.253 RESID 89 (D): C 174.100 174.100 176.615 -2.515 RESID 89 (D): CA 52.620 52.620 52.462 0.158 RESID 89 (D): CB 44.070 44.070 44.261 -0.191 RESID 89 (D): H 8.280 8.280 8.765 -0.485 RESID 90 (E): N 122.400 122.400 122.960 -0.560 RESID 90 (E): HA 3.850 3.850 4.030 -0.180 RESID 90 (E): CA 58.830 58.830 59.407 -0.577 RESID 90 (E): CB 29.410 29.410 29.872 -0.462 RESID 90 (E): H 8.980 8.980 8.763 0.217 RESID 91 (N): HA 4.280 4.280 4.936 -0.656 RESID 91 (N): C 173.600 173.600 173.339 0.261 RESID 91 (N): CA 54.160 54.160 53.011 1.149 RESID 91 (N): CB 39.900 39.900 40.297 -0.397 RESID 92 (L): N 117.400 117.400 119.621 -2.221 RESID 92 (L): HA 5.030 5.030 4.722 0.308 RESID 92 (L): C 174.700 174.700 174.171 0.529 RESID 92 (L): CA 53.700 53.700 54.540 -0.840 RESID 92 (L): CB 47.250 47.250 47.165 0.085 RESID 92 (L): H 7.110 7.110 7.828 -0.718 RESID 93 (I): N 121.300 121.300 122.005 -0.705 RESID 93 (I): HA 4.450 4.450 4.542 -0.092 RESID 93 (I): C 174.000 174.000 174.371 -0.371 RESID 93 (I): CA 60.970 60.970 60.649 0.321 RESID 93 (I): CB 40.630 40.630 40.604 0.026 RESID 93 (I): H 8.450 8.450 8.569 -0.119 RESID 94 (V): N 128.000 128.000 128.579 -0.579 RESID 94 (V): HA 4.840 4.840 4.923 -0.083 RESID 94 (V): C 174.000 174.000 174.594 -0.594 RESID 94 (V): CA 61.100 61.100 61.143 -0.043 RESID 94 (V): CB 32.120 32.120 33.999 -1.879 RESID 94 (V): H 8.970 8.970 8.517 0.453 RESID 95 (V): N 127.700 127.700 127.411 0.289 RESID 95 (V): HA 4.670 4.670 4.543 0.127 RESID 95 (V): C 173.300 173.300 174.655 -1.355 RESID 95 (V): CA 60.840 60.840 61.324 -0.484 RESID 95 (V): CB 34.240 34.240 34.951 -0.711 RESID 95 (V): H 9.420 9.420 8.598 0.822 RESID 96 (I): N 126.000 126.000 126.875 -0.875 RESID 96 (I): HA 5.220 5.220 4.971 0.249 RESID 96 (I): C 177.100 177.100 175.482 1.618 RESID 96 (I): CA 59.570 59.570 59.869 -0.299 RESID 96 (I): CB 40.750 40.750 40.259 0.491 RESID 96 (I): H 8.460 8.460 8.684 -0.224 RESID 97 (T): N 118.100 118.100 117.596 0.504 RESID 97 (T): HA 5.250 5.250 4.851 0.399 RESID 97 (T): C 176.300 176.300 175.539 0.761 RESID 97 (T): CA 59.650 59.650 59.837 -0.187 RESID 97 (T): CB 71.890 71.890 71.723 0.167 RESID 97 (T): H 9.050 9.050 8.442 0.608 RESID 98 (E): N 120.100 120.100 123.137 -3.037 RESID 98 (E): HA 4.120 4.120 3.974 0.146 RESID 98 (E): C 176.200 176.200 177.258 -1.058 RESID 98 (E): CA 57.890 57.890 59.335 -1.445 RESID 98 (E): CB 29.530 29.530 29.703 -0.173 RESID 98 (E): H 9.220 9.220 8.347 0.873 RESID 99 (E): HA 4.150 4.150 4.384 -0.234 RESID 99 (E): C 174.200 174.200 175.600 -1.400 RESID 99 (E): CA 58.210 58.210 56.186 2.024 RESID 99 (E): CB 29.870 29.870 28.918 0.952 RESID 100 (N): N 113.200 113.200 115.385 -2.185 RESID 100 (N): HA 4.110 4.110 4.333 -0.223 RESID 100 (N): C 173.700 173.700 173.333 0.367 RESID 100 (N): CA 54.400 54.400 54.407 -0.007 RESID 100 (N): CB 35.860 35.860 36.425 -0.565 RESID 100 (N): H 8.020 8.020 8.330 -0.310 RESID 101 (E): N 115.500 115.500 118.193 -2.693 RESID 101 (E): HA 5.150 5.150 4.810 0.340 RESID 101 (E): C 174.900 174.900 174.579 0.321 RESID 101 (E): CA 55.050 55.050 54.897 0.153 RESID 101 (E): CB 31.400 31.400 33.423 -2.023 RESID 101 (E): H 7.230 7.230 7.357 -0.127 RESID 102 (V): N 122.700 122.700 124.793 -2.093 RESID 102 (V): HA 4.920 4.920 4.491 0.429 RESID 102 (V): C 173.700 173.700 174.299 -0.599 RESID 102 (V): CA 60.920 60.920 61.375 -0.455 RESID 102 (V): CB 33.810 33.810 33.606 0.204 RESID 102 (V): H 8.710 8.710 8.747 -0.037 RESID 103 (L): N 127.300 127.300 128.449 -1.149 RESID 103 (L): HA 4.300 4.300 4.906 -0.606 RESID 103 (L): C 174.500 174.500 175.320 -0.820 RESID 103 (L): CA 53.820 53.820 53.588 0.232 RESID 103 (L): H 9.140 9.140 8.401 0.739 RESID 104 (I): N 122.200 122.200 121.921 0.279 RESID 104 (I): HA 4.740 4.740 4.671 0.069 RESID 104 (I): C 173.600 173.600 174.525 -0.925 RESID 104 (I): CA 60.220 60.220 60.359 -0.139 RESID 104 (I): CB 39.150 39.150 39.486 -0.336 RESID 104 (I): H 8.470 8.470 8.241 0.229 RESID 105 (F): N 126.600 126.600 125.287 1.313 RESID 105 (F): HA 5.570 5.570 5.632 -0.062 RESID 105 (F): C 175.800 175.800 175.296 0.504 RESID 105 (F): CA 55.450 55.450 55.801 -0.351 RESID 105 (F): CB 43.670 43.670 42.411 1.259 RESID 105 (F): H 9.330 9.330 8.991 0.339 RESID 106 (N): N 116.000 116.000 118.406 -2.406 RESID 106 (N): HA 5.470 5.470 5.032 0.438 RESID 106 (N): C 176.700 176.700 177.113 -0.413 RESID 106 (N): CA 50.500 50.500 51.287 -0.787 RESID 106 (N): CB 38.600 38.600 39.459 -0.859 RESID 106 (N): H 7.710 7.710 8.285 -0.575 RESID 107 (Q): N 114.500 114.500 119.985 -5.485 RESID 107 (Q): HA 3.890 3.890 4.027 -0.137 RESID 107 (Q): C 173.700 173.700 176.065 -2.365 RESID 107 (Q): CA 57.510 57.510 59.099 -1.589 RESID 107 (Q): CB 27.090 27.090 28.388 -1.298 RESID 107 (Q): H 8.040 8.040 8.826 -0.786 RESID 108 (N): N 115.800 115.800 115.760 0.040 RESID 108 (N): HA 4.670 4.670 4.638 0.032 RESID 108 (N): C 173.600 173.600 175.083 -1.483 RESID 108 (N): CA 52.090 52.090 52.729 -0.639 RESID 108 (N): CB 38.860 38.860 38.281 0.579 RESID 108 (N): H 7.440 7.440 7.984 -0.544 RESID 109 (L): N 115.200 115.200 118.566 -3.366 RESID 109 (L): HA 3.530 3.530 3.817 -0.287 RESID 109 (L): C 174.700 174.700 175.132 -0.432 RESID 109 (L): CA 55.770 55.770 56.115 -0.346 RESID 109 (L): CB 38.700 38.700 40.160 -1.460 RESID 109 (L): H 8.220 8.220 7.614 0.606 RESID 110 (E): N 117.600 117.600 118.866 -1.266 RESID 110 (E): HA 4.420 4.420 4.723 -0.303 RESID 110 (E): C 175.800 175.800 175.828 -0.028 RESID 110 (E): CA 55.180 55.180 54.829 0.351 RESID 110 (E): CB 28.820 28.820 31.630 -2.810 RESID 110 (E): H 7.550 7.550 8.220 -0.670 RESID 111 (E): N 125.900 125.900 122.994 2.906 RESID 111 (E): HA 3.830 3.830 4.261 -0.431 RESID 111 (E): C 175.400 175.400 176.121 -0.721 RESID 111 (E): CA 56.640 56.640 57.230 -0.590 RESID 111 (E): CB 30.620 30.620 29.884 0.737 RESID 111 (E): H 8.350 8.350 8.930 -0.580 RESID 112 (L): N 128.000 128.000 128.398 -0.398 RESID 112 (L): HA 4.270 4.270 4.490 -0.220 RESID 112 (L): C 176.100 176.100 176.462 -0.362 RESID 112 (L): CA 55.030 55.030 55.276 -0.246 RESID 112 (L): CB 42.770 42.770 44.186 -1.416 RESID 112 (L): H 9.110 9.110 8.260 0.850 RESID 113 (Y): N 116.300 116.300 119.516 -3.216 RESID 113 (Y): HA 4.330 4.330 4.654 -0.324 RESID 113 (Y): C 171.700 171.700 172.974 -1.274 RESID 113 (Y): CA 57.960 57.960 57.489 0.471 RESID 113 (Y): CB 41.720 41.720 42.146 -0.426 RESID 113 (Y): H 7.250 7.250 7.470 -0.220 RESID 114 (R): N 126.200 126.200 127.171 -0.971 RESID 114 (R): HA 5.020 5.020 4.930 0.090 RESID 114 (R): C 173.500 173.500 174.409 -0.909 RESID 114 (R): CA 54.620 54.620 54.794 -0.174 RESID 114 (R): CB 33.450 33.450 32.494 0.956 RESID 114 (R): H 6.560 6.560 8.042 -1.482 RESID 115 (G): N 111.300 111.300 112.882 -1.582 RESID 115 (G): C 178.100 178.100 171.080 7.020 RESID 115 (G): CA 44.410 44.410 45.143 -0.733 RESID 115 (G): H 8.320 8.320 8.391 -0.071 RESID 116 (K): HA 4.770 4.770 4.595 0.175 RESID 116 (K): C 174.400 174.400 174.850 -0.450 RESID 116 (K): CA 55.190 55.190 55.026 0.164 RESID 116 (K): CB 34.340 34.340 34.891 -0.551 RESID 117 (F): N 125.800 125.800 123.869 1.931 RESID 117 (F): HA 4.550 4.550 4.825 -0.275 RESID 117 (F): C 174.000 174.000 176.040 -2.040 RESID 117 (F): CA 56.850 56.850 57.039 -0.190 RESID 117 (F): CB 41.160 41.160 40.718 0.442 RESID 117 (F): H 8.090 8.090 8.631 -0.541 RESID 119 (N): HA 4.660 4.660 4.831 -0.171 RESID 119 (N): C 173.500 173.500 174.081 -0.581 RESID 119 (N): CA 52.480 52.480 52.499 -0.019 RESID 119 (N): CB 38.190 38.190 38.533 -0.344 RESID 120 (L): N 120.200 120.200 121.903 -1.703 RESID 120 (L): HA 3.830 3.830 4.116 -0.286 RESID 120 (L): C 175.000 175.000 176.130 -1.130 RESID 120 (L): CA 56.270 56.270 56.185 0.085 RESID 120 (L): CB 42.770 42.770 42.109 0.661 RESID 120 (L): H 6.900 6.900 7.684 -0.784 RESID 121 (N): N 124.200 124.200 124.770 -0.570 RESID 121 (N): HA 4.890 4.890 4.928 -0.038 RESID 121 (N): C 174.300 174.300 174.653 -0.353 RESID 121 (N): CA 53.880 53.880 54.522 -0.642 RESID 121 (N): CB 40.440 40.440 40.134 0.306 RESID 121 (N): H 8.900 8.900 8.663 0.237 RESID 122 (K): N 115.100 115.100 119.542 -4.442 RESID 122 (K): HA 4.470 4.470 4.588 -0.118 RESID 122 (K): C 172.500 172.500 174.120 -1.620 RESID 122 (K): CA 55.700 55.700 55.492 0.208 RESID 122 (K): CB 35.660 35.660 36.548 -0.888 RESID 122 (K): H 7.410 7.410 7.829 -0.419 RESID 123 (V): N 121.500 121.500 121.316 0.184 RESID 123 (V): HA 4.820 4.820 4.483 0.337 RESID 123 (V): C 173.400 173.400 175.254 -1.854 RESID 123 (V): CA 60.690 60.690 61.155 -0.465 RESID 123 (V): CB 34.150 34.150 33.218 0.932 RESID 123 (V): H 7.730 7.730 8.393 -0.663 RESID 124 (L): N 126.600 126.600 129.535 -2.935 RESID 124 (L): HA 4.720 4.720 4.844 -0.124 RESID 124 (L): C 174.200 174.200 175.043 -0.843 RESID 124 (L): CA 53.380 53.380 53.982 -0.602 RESID 124 (L): CB 45.110 45.110 44.947 0.163 RESID 124 (L): H 9.060 9.060 8.451 0.609 RESID 125 (V): N 120.300 120.300 121.759 -1.459 RESID 125 (V): HA 4.670 4.670 4.438 0.232 RESID 125 (V): C 174.700 174.700 174.704 -0.004 RESID 125 (V): CA 60.290 60.290 61.193 -0.903 RESID 125 (V): CB 34.250 34.250 34.197 0.053 RESID 125 (V): H 8.030 8.030 8.437 -0.407 RESID 126 (R): N 127.100 127.100 128.327 -1.227 RESID 126 (R): HA 4.470 4.470 4.786 -0.316 RESID 126 (R): C 174.400 174.400 175.540 -1.140 RESID 126 (R): CA 55.830 55.830 53.878 1.952 RESID 126 (R): CB 31.300 31.300 31.689 -0.389 RESID 126 (R): H 8.630 8.630 8.429 0.201 RESID 127 (N): HA 4.290 4.290 4.256 0.034 RESID 127 (N): C 172.600 172.600 174.162 -1.562 RESID 127 (N): CA 56.060 56.060 56.395 -0.335 RESID 127 (N): CB 36.950 36.950 37.909 -0.959 RESID 128 (D): N 117.600 117.600 120.681 -3.081 RESID 128 (D): HA 4.450 4.450 4.657 -0.207 RESID 128 (D): C 174.000 174.000 174.839 -0.839 RESID 128 (D): CA 53.520 53.520 53.513 0.007 RESID 128 (D): CB 39.810 39.810 41.641 -1.831 RESID 128 (D): H 8.560 8.560 8.270 0.290 RESID 129 (L): N 121.500 121.500 122.223 -0.723 RESID 129 (L): HA 5.070 5.070 4.720 0.350 RESID 129 (L): C 174.800 174.800 174.388 0.412 RESID 129 (L): CA 53.800 53.800 54.296 -0.496 RESID 129 (L): CB 45.120 45.120 45.468 -0.348 RESID 129 (L): H 7.730 7.730 7.854 -0.124 RESID 130 (V): N 120.600 120.600 121.521 -0.921 RESID 130 (V): HA 4.710 4.710 4.812 -0.102 RESID 130 (V): C 173.500 173.500 173.592 -0.092 RESID 130 (V): CA 60.520 60.520 59.381 1.139 RESID 130 (V): CB 33.750 33.750 34.288 -0.538 RESID 130 (V): H 8.410 8.410 8.170 0.240 RESID 131 (V): HA 4.600 4.600 4.803 -0.203 RESID 131 (V): CA 60.590 60.590 60.526 0.064 RESID 131 (V): CB 33.860 33.860 35.765 -1.905 RESID 132 (I): HA 4.300 4.300 4.373 -0.073 RESID 132 (I): C 174.900 174.900 174.426 0.474 RESID 132 (I): CA 60.480 60.480 60.236 0.244 RESID 132 (I): CB 40.050 40.050 40.478 -0.428 RESID 133 (I): N 126.200 126.200 127.004 -0.804 RESID 133 (I): HA 4.670 4.670 4.450 0.220 RESID 133 (I): C 174.200 174.200 174.157 0.043 RESID 133 (I): CA 59.930 59.930 58.547 1.383 RESID 133 (I): CB 39.120 39.120 37.584 1.536 RESID 133 (I): H 8.490 8.490 8.568 -0.078 RESID 134 (D): N 130.100 130.100 125.647 4.453 RESID 134 (D): HA 4.950 4.950 5.211 -0.261 RESID 134 (D): C 174.600 174.600 176.593 -1.993 RESID 134 (D): CA 52.390 52.390 52.104 0.286 RESID 134 (D): CB 43.370 43.370 43.931 -0.561 RESID 134 (D): H 8.360 8.360 8.165 0.195 RESID 135 (E): N 118.000 118.000 121.242 -3.242 RESID 135 (E): HA 4.210 4.210 3.935 0.275 RESID 135 (E): C 176.200 176.200 177.192 -0.992 RESID 135 (E): CA 58.750 58.750 59.130 -0.380 RESID 135 (E): CB 30.290 30.290 29.728 0.562 RESID 135 (E): H 7.840 7.840 8.637 -0.797 RESID 136 (Q): N 115.200 115.200 114.610 0.590 RESID 136 (Q): HA 4.870 4.870 4.305 0.565 RESID 136 (Q): C 174.900 174.900 175.557 -0.657 RESID 136 (Q): CA 55.500 55.500 56.600 -1.100 RESID 136 (Q): CB 30.930 30.930 30.253 0.677 RESID 136 (Q): H 8.860 8.860 7.941 0.919 RESID 137 (K): N 118.100 118.100 117.609 0.491 RESID 137 (K): HA 4.910 4.910 4.489 0.420 RESID 137 (K): C 172.400 172.400 174.059 -1.659 RESID 137 (K): CA 55.900 55.900 55.001 0.899 RESID 137 (K): CB 35.540 35.540 35.910 -0.370 RESID 137 (K): H 8.260 8.260 8.003 0.257 RESID 138 (L): N 123.500 123.500 124.436 -0.936 RESID 138 (L): HA 4.860 4.860 4.652 0.208 RESID 138 (L): C 174.400 174.400 176.268 -1.868 RESID 138 (L): CA 53.510 53.510 53.921 -0.411 RESID 138 (L): CB 44.960 44.960 43.579 1.381 RESID 138 (L): H 8.410 8.410 8.534 -0.124 RESID 139 (T): N 123.600 123.600 123.844 -0.244 RESID 139 (T): HA 4.830 4.830 4.621 0.209 RESID 139 (T): C 171.400 171.400 172.562 -1.162 RESID 139 (T): CA 62.240 62.240 61.728 0.512 RESID 139 (T): CB 70.120 70.120 69.542 0.578 RESID 139 (T): H 8.820 8.820 8.257 0.563 RESID 140 (L): N 130.500 130.500 129.457 1.043 RESID 140 (L): HA 5.030 5.030 4.620 0.410 RESID 140 (L): C 173.700 173.700 175.333 -1.633 RESID 140 (L): CA 53.380 53.380 54.114 -0.734 RESID 140 (L): CB 44.890 44.890 43.707 1.183 RESID 140 (L): H 9.250 9.250 8.698 0.552 RESID 141 (I): N 127.300 127.300 127.071 0.229 RESID 141 (I): HA 4.660 4.660 4.336 0.324 RESID 141 (I): C 174.200 174.200 173.899 0.301 RESID 141 (I): CA 59.510 59.510 60.397 -0.887 RESID 141 (I): CB 38.850 38.850 40.452 -1.601 RESID 141 (I): H 9.140 9.140 8.425 0.715 RESID 142 (R): N 126.500 126.500 128.214 -1.714 RESID 142 (R): HA 4.880 4.880 4.588 0.292 RESID 142 (R): C 175.100 175.100 175.505 -0.405 RESID 142 (R): CA 54.540 54.540 55.379 -0.839 RESID 142 (R): CB 31.500 31.500 32.035 -0.535 RESID 142 (R): H 8.550 8.550 8.718 -0.168 N HA C CA CB H RESID -1 (V): -2.619 -0.117 -0.092 -0.199 0.076 -0.357 RESID 0 (I): -1.889 -0.391 0.402 0.358 -0.553 -0.066 RESID 1 (M): 0.190 -0.230 -0.477 -0.660 -0.780 -0.015 RESID 2 (S): -1.415 -0.057 0.924 0.345 -1.268 -0.325 RESID 3 (E): -0.394 -0.197 -0.815 0.011 -0.536 0.787 RESID 4 (L): -0.597 -0.076 -0.393 -0.772 0.158 0.326 RESID 5 (K): -1.337 0.310 0.196 -0.230 -0.035 0.544 RESID 6 (L): -1.370 0.293 -0.673 -0.617 1.464 0.495 RESID 7 (K): 1.019 0.136 ----- -0.603 0.475 0.531 RESID 8 (P): ----- -0.319 ----- 0.033 -2.025 ----- RESID 9 (L): 1.474 -0.088 ----- 0.321 -1.085 0.574 RESID 10 (P): ----- 0.103 ----- 0.790 -0.594 ----- RESID 11 (K): -2.066 -0.337 -0.331 0.142 -1.440 -0.186 RESID 12 (V): -0.877 0.010 -1.041 -1.330 0.052 -0.583 RESID 13 (E): 1.107 -0.046 -0.848 -1.127 0.008 -0.132 RESID 14 (L): -0.893 -0.020 ----- -0.582 -0.327 0.242 RESID 15 (P): ----- 0.154 ----- -0.700 -0.243 ----- RESID 16 (P): ----- 0.131 ----- -0.516 -0.098 ----- RESID 17 (D): 0.283 -0.083 0.373 0.162 0.344 -0.151 RESID 18 (F): -2.397 0.060 0.082 -0.812 -0.084 0.276 RESID 19 (V): -2.495 -0.235 -0.569 -0.212 -0.709 -0.385 RESID 20 (D): -0.061 -0.020 -0.487 -0.459 0.440 -0.053 RESID 21 (V): -0.260 -0.112 0.008 -0.165 0.380 -0.232 RESID 22 (I): -0.982 -0.272 -1.452 1.413 1.398 0.016 RESID 23 (R): -2.141 -0.536 -0.800 0.634 0.012 0.012 RESID 24 (I): -1.022 0.026 1.965 -0.569 0.140 -0.127 RESID 25 (K): 1.234 0.105 0.479 -0.768 -0.691 0.290 RESID 26 (L): -0.791 0.030 -1.236 -1.677 0.396 0.027 RESID 27 (Q): 1.978 -0.328 0.345 1.001 -0.419 -0.487 RESID 28 (G): -0.227 ----- -0.516 0.363 ----- 0.255 RESID 29 (K): -1.075 -0.260 0.095 0.412 -1.259 0.546 RESID 30 (T): 1.545 0.416 0.407 0.145 -0.334 0.154 RESID 31 (V): 2.383 -0.045 -0.883 -0.285 0.852 0.126 RESID 32 (R): -0.829 -0.013 -0.079 -0.818 -0.648 -0.496 RESID 33 (T): 1.073 -0.411 -1.113 0.647 0.824 -0.188 RESID 34 (G): 1.104 ----- -0.164 0.165 ----- 0.605 RESID 35 (D): -1.275 -0.187 -0.740 -0.025 -0.274 0.187 RESID 36 (V): -0.760 0.177 0.547 0.554 -0.954 0.083 RESID 37 (I): -2.818 0.115 -0.652 -1.395 0.598 0.497 RESID 38 (G): -0.957 ----- -0.812 0.190 ----- 0.186 RESID 39 (I): -0.819 -0.138 -0.881 -0.956 -0.654 0.399 RESID 40 (S): -0.955 -0.144 0.048 -0.045 -0.643 -0.158 RESID 41 (I): -0.062 -0.092 -0.369 0.574 1.427 0.386 RESID 42 (L): -2.454 -0.118 0.035 -0.141 -0.999 0.437 RESID 43 (G): -0.436 ----- 0.327 0.498 ----- -0.129 RESID 44 (K): 0.703 -0.024 -0.222 -1.147 -0.647 0.055 RESID 45 (E): -3.981 -0.119 0.352 0.289 -0.143 -0.254 RESID 46 (V): 2.446 -0.362 0.681 1.324 -0.070 0.448 RESID 47 (K): -3.221 0.183 -0.146 -0.009 0.765 -0.664 RESID 48 (F): -5.392 0.067 -0.801 -1.066 1.224 0.368 RESID 49 (K): -1.339 0.019 0.707 -0.519 -0.921 0.509 RESID 50 (V): -0.314 0.154 -0.726 -1.343 -1.710 1.144 RESID 51 (V): 3.306 -0.185 0.214 -0.084 -0.209 -0.091 RESID 52 (Q): -0.492 -0.286 -1.112 0.984 0.086 -0.029 RESID 53 (A): 3.788 -0.003 -1.200 0.226 -1.554 -0.129 RESID 54 (Y): -0.208 -0.410 ----- -1.432 -0.458 0.309 RESID 55 (P): ----- -0.200 ----- 1.185 1.192 ----- RESID 56 (S): -9.138 -0.042 ----- -1.995 -0.058 -0.758 RESID 57 (P): ----- 0.468 ----- 0.025 2.677 ----- RESID 58 (L): -1.436 -0.257 -0.312 -0.267 -2.013 0.579 RESID 59 (R): 0.072 0.427 0.062 -1.241 -1.153 -0.412 RESID 60 (V): 1.331 -0.652 1.178 2.069 -2.127 0.176 RESID 61 (E): 0.428 0.336 0.561 0.153 0.052 0.847 RESID 62 (D): -2.934 -0.147 0.322 -0.004 -0.317 -0.076 RESID 63 (R): -3.546 0.035 -0.919 -0.690 -0.188 -0.268 RESID 64 (T): 3.739 -0.127 -0.350 0.284 -0.132 0.029 RESID 65 (K): 4.002 -0.125 -0.624 -0.047 0.035 0.348 RESID 66 (I): 1.876 0.034 -1.381 -0.302 -1.820 -0.165 RESID 67 (T): 0.308 -0.272 -0.122 -0.739 0.304 0.332 RESID 68 (L): -0.259 0.150 -0.094 -1.099 -0.683 0.192 RESID 69 (V): -1.188 -0.128 ----- -0.475 -0.499 0.285 RESID 70 (T): -4.799 -0.090 ----- -0.910 0.230 -0.396 RESID 72 (P): ----- -0.502 ----- 0.671 1.216 ----- RESID 73 (V): 3.106 0.064 0.211 0.160 -1.031 -0.109 RESID 74 (D): 3.061 0.009 -1.537 -0.253 2.023 -0.065 RESID 75 (V): -2.768 0.353 -0.644 -0.389 0.145 -0.686 RESID 76 (L): 2.101 0.053 -1.801 -0.519 1.429 0.759 RESID 77 (E): -3.678 0.805 -0.060 -1.690 2.136 -0.532 RESID 78 (A): -0.666 0.151 -1.544 -0.832 0.631 0.604 RESID 79 (K): ----- 0.073 -0.852 0.204 -1.081 ----- RESID 80 (I): 2.715 -0.189 -2.165 -0.532 2.111 -1.113 RESID 81 (K): ----- -0.258 ----- 0.272 -0.329 ----- RESID 82 (G): 0.996 ----- 0.463 2.236 ----- -0.514 RESID 83 (I): 2.171 -0.549 -1.328 2.651 -0.511 0.256 RESID 84 (K): 0.927 0.110 -1.241 -0.914 0.341 0.551 RESID 85 (D): 0.144 -0.107 -0.551 -0.800 -0.661 0.101 RESID 86 (V): -2.242 0.596 -2.630 -1.193 1.135 -0.243 RESID 87 (I): -1.356 -0.225 -0.564 0.046 0.726 0.568 RESID 88 (L): -2.930 0.281 -0.505 -1.149 -1.072 -0.547 RESID 89 (D): 2.294 -0.253 -2.515 0.158 -0.191 -0.485 RESID 90 (E): -0.560 -0.180 ----- -0.577 -0.462 0.217 RESID 91 (N): ----- -0.656 0.261 1.149 -0.397 ----- RESID 92 (L): -2.221 0.308 0.529 -0.840 0.085 -0.718 RESID 93 (I): -0.705 -0.092 -0.371 0.321 0.026 -0.119 RESID 94 (V): -0.579 -0.083 -0.594 -0.043 -1.879 0.453 RESID 95 (V): 0.289 0.127 -1.355 -0.484 -0.711 0.822 RESID 96 (I): -0.875 0.249 1.618 -0.299 0.491 -0.224 RESID 97 (T): 0.504 0.399 0.761 -0.187 0.167 0.608 RESID 98 (E): -3.037 0.146 -1.058 -1.445 -0.173 0.873 RESID 99 (E): ----- -0.234 -1.400 2.024 0.952 ----- RESID 100 (N): -2.185 -0.223 0.367 -0.007 -0.565 -0.310 RESID 101 (E): -2.693 0.340 0.321 0.153 -2.023 -0.127 RESID 102 (V): -2.093 0.429 -0.599 -0.455 0.204 -0.037 RESID 103 (L): -1.149 -0.606 -0.820 0.232 ----- 0.739 RESID 104 (I): 0.279 0.069 -0.925 -0.139 -0.336 0.229 RESID 105 (F): 1.313 -0.062 0.504 -0.351 1.259 0.339 RESID 106 (N): -2.406 0.438 -0.413 -0.787 -0.859 -0.575 RESID 107 (Q): -5.485 -0.137 -2.365 -1.589 -1.298 -0.786 RESID 108 (N): 0.040 0.032 -1.483 -0.639 0.579 -0.544 RESID 109 (L): -3.366 -0.287 -0.432 -0.346 -1.460 0.606 RESID 110 (E): -1.266 -0.303 -0.028 0.351 -2.810 -0.670 RESID 111 (E): 2.906 -0.431 -0.721 -0.590 0.737 -0.580 RESID 112 (L): -0.398 -0.220 -0.362 -0.246 -1.416 0.850 RESID 113 (Y): -3.216 -0.324 -1.274 0.471 -0.426 -0.220 RESID 114 (R): -0.971 0.090 -0.909 -0.174 0.956 -1.482 RESID 115 (G): -1.582 ----- 7.020 -0.733 ----- -0.071 RESID 116 (K): ----- 0.175 -0.450 0.164 -0.551 ----- RESID 117 (F): 1.931 -0.275 -2.040 -0.190 0.442 -0.541 RESID 119 (N): ----- -0.171 -0.581 -0.019 -0.344 ----- RESID 120 (L): -1.703 -0.286 -1.130 0.085 0.661 -0.784 RESID 121 (N): -0.570 -0.038 -0.353 -0.642 0.306 0.237 RESID 122 (K): -4.442 -0.118 -1.620 0.208 -0.888 -0.419 RESID 123 (V): 0.184 0.337 -1.854 -0.465 0.932 -0.663 RESID 124 (L): -2.935 -0.124 -0.843 -0.602 0.163 0.609 RESID 125 (V): -1.459 0.232 -0.004 -0.903 0.053 -0.407 RESID 126 (R): -1.227 -0.316 -1.140 1.952 -0.389 0.201 RESID 127 (N): ----- 0.034 -1.562 -0.335 -0.959 ----- RESID 128 (D): -3.081 -0.207 -0.839 0.007 -1.831 0.290 RESID 129 (L): -0.723 0.350 0.412 -0.496 -0.348 -0.124 RESID 130 (V): -0.921 -0.102 -0.092 1.139 -0.538 0.240 RESID 131 (V): ----- -0.203 ----- 0.064 -1.905 ----- RESID 132 (I): ----- -0.073 0.474 0.244 -0.428 ----- RESID 133 (I): -0.804 0.220 0.043 1.383 1.536 -0.078 RESID 134 (D): 4.453 -0.261 -1.993 0.286 -0.561 0.195 RESID 135 (E): -3.242 0.275 -0.992 -0.380 0.562 -0.797 RESID 136 (Q): 0.590 0.565 -0.657 -1.100 0.677 0.919 RESID 137 (K): 0.491 0.420 -1.659 0.899 -0.370 0.257 RESID 138 (L): -0.936 0.208 -1.868 -0.411 1.381 -0.124 RESID 139 (T): -0.244 0.209 -1.162 0.512 0.578 0.563 RESID 140 (L): 1.043 0.410 -1.633 -0.734 1.183 0.552 RESID 141 (I): 0.229 0.324 0.301 -0.887 -1.601 0.715 RESID 142 (R): -1.714 0.292 -0.405 -0.839 -0.535 -0.168 DATA CS_STAT_INFO N RMS: 2.200 ppm Count: 127 Average Difference: 0.641 +/- 2.113 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 150 Average Difference: 0.019 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 1.154 ppm Count: 125 Average Difference: 0.446 +/- 1.068 ppm DATA CS_STAT_INFO CA RMS: 0.813 ppm Count: 143 Average Difference: 0.150 +/- 0.802 ppm DATA CS_STAT_INFO CB RMS: 0.983 ppm Count: 135 Average Difference: 0.155 +/- 0.974 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 127 Average Difference: -0.038 +/- 0.474 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID -2 (G): N 110.000 110.000 110.774 -0.774 RESID -2 (G): CA 45.150 45.150 44.689 0.461 RESID -2 (G): H 8.390 8.390 8.196 0.194 RESID -1 (V): N 119.730 119.730 122.343 -2.613 RESID -1 (V): HA 4.040 4.040 4.189 -0.149 RESID -1 (V): C 175.880 175.880 175.675 0.205 RESID -1 (V): CA 62.110 62.110 62.398 -0.288 RESID -1 (V): CB 32.760 32.760 32.826 -0.066 RESID -1 (V): H 7.870 7.870 8.254 -0.384 RESID 0 (I): N 125.570 125.570 127.958 -2.388 RESID 0 (I): HA 4.090 4.090 4.518 -0.428 RESID 0 (I): C 175.850 175.850 175.253 0.597 RESID 0 (I): CA 60.800 60.800 60.495 0.305 RESID 0 (I): CB 38.470 38.470 39.748 -1.278 RESID 0 (I): H 8.230 8.230 8.399 -0.169 RESID 1 (M): N 125.930 125.930 125.630 0.300 RESID 1 (M): HA 4.540 4.540 4.791 -0.251 RESID 1 (M): C 174.830 174.830 175.250 -0.420 RESID 1 (M): CA 54.790 54.790 55.199 -0.409 RESID 1 (M): CB 32.640 32.640 33.413 -0.773 RESID 1 (M): H 8.370 8.370 8.437 -0.067 RESID 2 (S): N 116.400 116.400 118.408 -2.008 RESID 2 (S): HA 5.030 5.030 5.110 -0.080 RESID 2 (S): C 174.330 174.330 173.800 0.530 RESID 2 (S): CA 57.320 57.320 57.058 0.262 RESID 2 (S): CB 64.790 64.790 65.744 -0.954 RESID 2 (S): H 7.990 7.990 8.478 -0.488 RESID 3 (E): N 123.670 123.670 122.387 1.283 RESID 3 (E): HA 5.250 5.250 5.407 -0.157 RESID 3 (E): C 172.980 172.980 174.357 -1.377 RESID 3 (E): CA 55.390 55.390 56.037 -0.647 RESID 3 (E): CB 33.910 33.910 34.113 -0.203 RESID 3 (E): H 9.430 9.430 8.580 0.850 RESID 4 (L): N 125.350 125.350 124.581 0.769 RESID 4 (L): HA 4.870 4.870 5.086 -0.216 RESID 4 (L): C 174.000 174.000 174.733 -0.733 RESID 4 (L): CA 53.020 53.020 54.160 -1.140 RESID 4 (L): CB 46.040 46.040 46.133 -0.093 RESID 4 (L): H 8.930 8.930 8.501 0.429 RESID 5 (K): N 124.640 124.640 126.293 -1.653 RESID 5 (K): HA 5.360 5.360 5.029 0.331 RESID 5 (K): C 175.660 175.660 175.292 0.368 RESID 5 (K): CA 54.940 54.940 55.064 -0.124 RESID 5 (K): CB 34.280 34.280 34.337 -0.057 RESID 5 (K): H 8.840 8.840 8.345 0.495 RESID 6 (L): N 123.460 123.460 124.941 -1.481 RESID 6 (L): HA 5.430 5.430 5.088 0.342 RESID 6 (L): C 174.630 174.630 175.243 -0.613 RESID 6 (L): CA 52.900 52.900 53.550 -0.650 RESID 6 (L): CB 46.910 46.910 45.249 1.661 RESID 6 (L): H 8.820 8.820 8.319 0.501 RESID 7 (K): N 122.230 122.230 121.963 0.267 RESID 7 (K): HA 5.490 5.490 5.360 0.130 RESID 7 (K): CA 52.270 52.270 52.663 -0.393 RESID 7 (K): CB 37.500 37.500 36.922 0.578 RESID 7 (K): H 9.110 9.110 8.570 0.540 RESID 8 (P): HA 4.100 4.100 4.562 -0.462 RESID 8 (P): CA 62.440 62.440 62.307 0.133 RESID 8 (P): CB 30.640 30.640 32.898 -2.258 RESID 9 (L): N 123.250 123.250 122.024 1.226 RESID 9 (L): HA 4.320 4.320 4.404 -0.084 RESID 9 (L): CA 57.680 57.680 56.474 1.206 RESID 9 (L): CB 38.760 38.760 40.137 -1.377 RESID 9 (L): H 8.490 8.490 7.850 0.640 RESID 10 (P): HA 4.530 4.530 4.448 0.082 RESID 10 (P): CA 62.880 62.880 62.082 0.798 RESID 10 (P): CB 31.420 31.420 32.147 -0.727 RESID 11 (K): N 119.160 119.160 121.682 -2.522 RESID 11 (K): HA 4.110 4.110 4.337 -0.227 RESID 11 (K): C 175.680 175.680 175.918 -0.238 RESID 11 (K): CA 56.210 56.210 56.215 -0.005 RESID 11 (K): CB 30.660 30.660 32.312 -1.652 RESID 11 (K): H 8.180 8.180 8.395 -0.215 RESID 12 (V): N 121.820 121.820 124.733 -2.913 RESID 12 (V): HA 4.280 4.280 4.281 -0.001 RESID 12 (V): C 173.690 173.690 174.790 -1.100 RESID 12 (V): CA 59.830 59.830 60.766 -0.936 RESID 12 (V): CB 34.550 34.550 34.827 -0.277 RESID 12 (V): H 7.530 7.530 8.278 -0.748 RESID 13 (E): N 125.610 125.610 124.879 0.731 RESID 13 (E): HA 4.330 4.330 4.592 -0.262 RESID 13 (E): C 175.390 175.390 175.698 -0.308 RESID 13 (E): CA 55.220 55.220 55.716 -0.496 RESID 13 (E): CB 29.970 29.970 29.993 -0.023 RESID 13 (E): H 8.270 8.270 8.385 -0.115 RESID 14 (L): N 125.880 125.880 126.521 -0.641 RESID 14 (L): HA 4.520 4.520 4.537 -0.017 RESID 14 (L): CA 51.660 51.660 52.247 -0.587 RESID 14 (L): CB 41.750 41.750 42.092 -0.342 RESID 14 (L): H 8.480 8.480 8.242 0.238 RESID 15 (P): HA 4.760 4.760 4.628 0.132 RESID 15 (P): CA 61.330 61.330 61.873 -0.543 RESID 15 (P): CB 31.060 31.060 31.368 -0.308 RESID 16 (P): HA 4.390 4.390 4.239 0.151 RESID 16 (P): CA 64.550 64.550 65.042 -0.492 RESID 16 (P): CB 31.770 31.770 31.825 -0.055 RESID 17 (D): N 115.820 115.820 115.051 0.769 RESID 17 (D): HA 4.620 4.620 4.569 0.051 RESID 17 (D): C 177.100 177.100 176.968 0.132 RESID 17 (D): CA 53.890 53.890 54.383 -0.493 RESID 17 (D): CB 39.120 39.120 39.236 -0.116 RESID 17 (D): H 8.560 8.560 8.691 -0.131 RESID 18 (F): N 119.610 119.610 122.067 -2.457 RESID 18 (F): HA 4.180 4.180 4.133 0.047 RESID 18 (F): C 176.740 176.740 176.676 0.064 RESID 18 (F): CA 61.020 61.020 61.982 -0.962 RESID 18 (F): CB 39.230 39.230 39.383 -0.153 RESID 18 (F): H 7.940 7.940 7.780 0.160 RESID 19 (V): N 116.370 116.370 118.131 -1.761 RESID 19 (V): HA 3.350 3.350 3.532 -0.182 RESID 19 (V): C 176.400 176.400 177.597 -1.197 RESID 19 (V): CA 66.510 66.510 66.941 -0.431 RESID 19 (V): CB 31.020 31.020 31.265 -0.245 RESID 19 (V): H 8.010 8.010 8.122 -0.112 RESID 20 (D): N 119.190 119.190 119.744 -0.554 RESID 20 (D): HA 4.310 4.310 4.359 -0.049 RESID 20 (D): C 178.360 178.360 178.788 -0.428 RESID 20 (D): CA 57.110 57.110 57.430 -0.320 RESID 20 (D): CB 40.450 40.450 40.050 0.400 RESID 20 (D): H 7.420 7.420 7.680 -0.260 RESID 21 (V): N 119.830 119.830 120.334 -0.504 RESID 21 (V): HA 3.510 3.510 3.588 -0.078 RESID 21 (V): C 178.100 178.100 177.796 0.304 RESID 21 (V): CA 65.570 65.570 66.339 -0.769 RESID 21 (V): CB 31.410 31.410 31.470 -0.060 RESID 21 (V): H 7.190 7.190 7.414 -0.224 RESID 22 (I): N 118.490 118.490 119.123 -0.633 RESID 22 (I): HA 3.170 3.170 3.432 -0.262 RESID 22 (I): C 176.660 176.660 178.076 -1.416 RESID 22 (I): CA 65.220 65.220 63.767 1.453 RESID 22 (I): CB 37.500 37.500 36.225 1.274 RESID 22 (I): H 7.660 7.660 7.503 0.157 RESID 23 (R): N 118.260 118.260 120.281 -2.021 RESID 23 (R): HA 3.380 3.380 3.918 -0.538 RESID 23 (R): C 178.060 178.060 178.880 -0.820 RESID 23 (R): CA 60.570 60.570 59.960 0.610 RESID 23 (R): CB 30.070 30.070 30.120 -0.050 RESID 23 (R): H 7.830 7.830 7.691 0.139 RESID 24 (I): N 116.750 116.750 118.188 -1.438 RESID 24 (I): HA 3.720 3.720 3.715 0.005 RESID 24 (I): C 179.090 179.090 177.055 2.035 RESID 24 (I): CA 64.060 64.060 64.656 -0.596 RESID 24 (I): CB 38.030 38.030 37.901 0.128 RESID 24 (I): H 7.350 7.350 7.539 -0.189 RESID 25 (K): N 118.700 118.700 117.823 0.877 RESID 25 (K): HA 4.090 4.090 4.039 0.051 RESID 25 (K): C 178.560 178.560 178.375 0.185 RESID 25 (K): CA 57.650 57.650 57.597 0.053 RESID 25 (K): CB 32.090 32.090 32.698 -0.608 RESID 25 (K): H 7.880 7.880 7.538 0.342 RESID 26 (L): N 116.380 116.380 118.861 -2.481 RESID 26 (L): HA 4.230 4.230 4.186 0.044 RESID 26 (L): C 175.880 175.880 177.113 -1.233 RESID 26 (L): CA 54.090 54.090 55.975 -1.885 RESID 26 (L): CB 43.310 43.310 42.628 0.682 RESID 26 (L): H 7.860 7.860 7.879 -0.019 RESID 27 (Q): N 119.210 119.210 117.099 2.111 RESID 27 (Q): HA 3.530 3.530 3.832 -0.302 RESID 27 (Q): C 177.480 177.480 177.141 0.339 RESID 27 (Q): CA 58.370 58.370 57.358 1.012 RESID 27 (Q): CB 28.300 28.300 28.726 -0.426 RESID 27 (Q): H 7.190 7.190 7.593 -0.403 RESID 28 (G): N 113.490 113.490 113.496 -0.006 RESID 28 (G): C 174.070 174.070 174.387 -0.317 RESID 28 (G): CA 45.280 45.280 44.904 0.376 RESID 28 (G): H 8.940 8.940 8.673 0.267 RESID 29 (K): N 122.060 122.060 122.319 -0.259 RESID 29 (K): HA 4.400 4.400 4.607 -0.207 RESID 29 (K): C 175.560 175.560 175.681 -0.121 RESID 29 (K): CA 55.660 55.660 55.231 0.429 RESID 29 (K): CB 32.870 32.870 34.043 -1.173 RESID 29 (K): H 8.350 8.350 7.861 0.489 RESID 30 (T): N 118.150 118.150 117.301 0.849 RESID 30 (T): HA 5.330 5.330 5.193 0.137 RESID 30 (T): C 174.860 174.860 174.288 0.572 RESID 30 (T): CA 62.040 62.040 61.413 0.627 RESID 30 (T): CB 69.420 69.420 70.244 -0.824 RESID 30 (T): H 8.410 8.410 8.317 0.093 RESID 31 (V): N 122.510 122.510 121.515 0.995 RESID 31 (V): HA 4.570 4.570 4.573 -0.003 RESID 31 (V): C 172.970 172.970 173.608 -0.638 RESID 31 (V): CA 59.450 59.450 60.208 -0.758 RESID 31 (V): CB 35.880 35.880 35.113 0.767 RESID 31 (V): H 9.140 9.140 8.834 0.306 RESID 32 (R): N 120.640 120.640 120.901 -0.261 RESID 32 (R): HA 4.750 4.750 4.857 -0.107 RESID 32 (R): C 175.650 175.650 175.638 0.012 RESID 32 (R): CA 53.650 53.650 54.333 -0.683 RESID 32 (R): CB 33.870 33.870 34.701 -0.831 RESID 32 (R): H 8.420 8.420 8.804 -0.384 RESID 33 (T): N 118.590 118.590 117.082 1.508 RESID 33 (T): HA 3.410 3.410 3.813 -0.403 RESID 33 (T): C 175.020 175.020 175.711 -0.691 RESID 33 (T): CA 65.660 65.660 64.845 0.815 RESID 33 (T): CB 69.400 69.400 68.744 0.656 RESID 33 (T): H 8.370 8.370 8.564 -0.194 RESID 34 (G): N 117.350 117.350 115.354 1.996 RESID 34 (G): C 174.350 174.350 174.536 -0.186 RESID 34 (G): CA 45.000 45.000 44.834 0.166 RESID 34 (G): H 9.090 9.090 8.581 0.509 RESID 35 (D): N 122.240 122.240 123.508 -1.268 RESID 35 (D): HA 4.470 4.470 4.645 -0.175 RESID 35 (D): C 174.570 174.570 175.355 -0.785 RESID 35 (D): CA 55.570 55.570 55.623 -0.053 RESID 35 (D): CB 41.680 41.680 41.926 -0.246 RESID 35 (D): H 8.010 8.010 7.812 0.198 RESID 36 (V): N 119.860 119.860 120.757 -0.897 RESID 36 (V): HA 4.950 4.950 4.724 0.226 RESID 36 (V): C 176.330 176.330 175.805 0.525 RESID 36 (V): CA 61.710 61.710 61.248 0.462 RESID 36 (V): CB 32.900 32.900 33.588 -0.688 RESID 36 (V): H 8.330 8.330 8.257 0.073 RESID 37 (I): N 124.990 124.990 127.945 -2.955 RESID 37 (I): HA 4.630 4.630 4.526 0.104 RESID 37 (I): C 174.400 174.400 174.926 -0.526 RESID 37 (I): CA 58.990 58.990 60.422 -1.433 RESID 37 (I): CB 41.810 41.810 41.453 0.357 RESID 37 (I): H 9.160 9.160 8.706 0.454 RESID 38 (G): N 112.060 112.060 112.797 -0.737 RESID 38 (G): C 172.920 172.920 173.681 -0.761 RESID 38 (G): CA 44.580 44.580 44.376 0.204 RESID 38 (G): H 8.660 8.660 8.454 0.206 RESID 39 (I): N 123.220 123.220 124.024 -0.804 RESID 39 (I): HA 4.370 4.370 4.518 -0.148 RESID 39 (I): C 174.500 174.500 175.466 -0.966 RESID 39 (I): CA 59.550 59.550 60.458 -0.908 RESID 39 (I): CB 41.300 41.300 41.808 -0.508 RESID 39 (I): H 8.810 8.810 8.364 0.446 RESID 40 (S): N 121.430 121.430 121.840 -0.410 RESID 40 (S): HA 4.830 4.830 4.815 0.015 RESID 40 (S): C 174.130 174.130 174.064 0.066 RESID 40 (S): CA 57.770 57.770 57.900 -0.130 RESID 40 (S): CB 63.040 63.040 63.761 -0.721 RESID 40 (S): H 8.540 8.540 8.668 -0.128 RESID 41 (I): N 127.060 127.060 127.039 0.021 RESID 41 (I): HA 4.290 4.290 4.368 -0.078 RESID 41 (I): C 175.280 175.280 175.447 -0.167 RESID 41 (I): CA 60.250 60.250 61.129 -0.879 RESID 41 (I): CB 39.840 39.840 40.063 -0.223 RESID 41 (I): H 8.930 8.930 8.430 0.500 RESID 42 (L): N 126.770 126.770 129.443 -2.673 RESID 42 (L): HA 3.890 3.890 3.989 -0.099 RESID 42 (L): C 177.130 177.130 177.285 -0.155 RESID 42 (L): CA 55.560 55.560 55.701 -0.141 RESID 42 (L): CB 39.370 39.370 40.526 -1.157 RESID 42 (L): H 9.380 9.380 8.947 0.433 RESID 43 (G): N 103.820 103.820 103.943 -0.123 RESID 43 (G): C 173.690 173.690 173.883 -0.193 RESID 43 (G): CA 45.340 45.340 44.991 0.349 RESID 43 (G): H 8.310 8.310 8.421 -0.111 RESID 44 (K): N 121.160 121.160 122.848 -1.688 RESID 44 (K): HA 4.560 4.560 4.446 0.114 RESID 44 (K): C 174.550 174.550 175.274 -0.724 RESID 44 (K): CA 54.140 54.140 55.529 -1.389 RESID 44 (K): CB 34.620 34.620 33.686 0.934 RESID 44 (K): H 7.730 7.730 7.618 0.112 RESID 45 (E): N 124.090 124.090 127.361 -3.271 RESID 45 (E): HA 4.280 4.280 4.464 -0.184 RESID 45 (E): C 175.730 175.730 175.444 0.286 RESID 45 (E): CA 56.730 56.730 56.260 0.470 RESID 45 (E): CB 30.070 30.070 30.802 -0.732 RESID 45 (E): H 8.490 8.490 8.744 -0.254 RESID 46 (V): N 129.960 129.960 127.945 2.015 RESID 46 (V): HA 4.030 4.030 4.333 -0.303 RESID 46 (V): C 174.610 174.610 173.727 0.883 RESID 46 (V): CA 61.680 61.680 60.234 1.446 RESID 46 (V): CB 33.880 33.880 34.894 -1.014 RESID 46 (V): H 8.920 8.920 8.564 0.356 RESID 47 (K): N 124.790 124.790 128.266 -3.476 RESID 47 (K): HA 5.120 5.120 4.806 0.314 RESID 47 (K): C 175.380 175.380 175.492 -0.112 RESID 47 (K): CA 55.200 55.200 55.477 -0.277 RESID 47 (K): CB 34.670 34.670 33.467 1.203 RESID 47 (K): H 7.860 7.860 8.386 -0.526 RESID 48 (F): N 118.270 118.270 124.118 -5.848 RESID 48 (F): HA 4.960 4.960 4.913 0.047 RESID 48 (F): C 173.950 173.950 174.761 -0.811 RESID 48 (F): CA 55.910 55.910 57.004 -1.094 RESID 48 (F): CB 42.950 42.950 41.912 1.038 RESID 48 (F): H 9.270 9.270 8.913 0.357 RESID 49 (K): N 121.960 121.960 123.419 -1.459 RESID 49 (K): HA 4.910 4.910 4.893 0.017 RESID 49 (K): C 176.230 176.230 175.565 0.665 RESID 49 (K): CA 53.910 53.910 54.472 -0.562 RESID 49 (K): CB 35.170 35.170 36.059 -0.889 RESID 49 (K): H 9.170 9.170 8.635 0.535 RESID 50 (V): N 127.140 127.140 127.518 -0.378 RESID 50 (V): HA 4.170 4.170 3.997 0.173 RESID 50 (V): C 175.500 175.500 176.184 -0.684 RESID 50 (V): CA 61.980 61.980 63.462 -1.482 RESID 50 (V): CB 29.490 29.490 31.202 -1.712 RESID 50 (V): H 9.400 9.400 8.229 1.171 RESID 51 (V): N 132.840 132.840 128.727 4.113 RESID 51 (V): HA 3.650 3.650 3.866 -0.216 RESID 51 (V): C 176.440 176.440 176.360 0.080 RESID 51 (V): CA 64.930 64.930 65.073 -0.143 RESID 51 (V): CB 32.130 32.130 32.300 -0.170 RESID 51 (V): H 8.390 8.390 8.216 0.174 RESID 52 (Q): N 114.500 114.500 114.324 0.176 RESID 52 (Q): HA 4.270 4.270 4.572 -0.302 RESID 52 (Q): C 172.290 172.290 173.510 -1.220 RESID 52 (Q): CA 56.640 56.640 55.030 1.610 RESID 52 (Q): CB 32.630 32.630 33.844 -1.214 RESID 52 (Q): H 7.470 7.470 7.504 -0.034 RESID 53 (A): N 131.410 131.410 124.238 7.172 RESID 53 (A): HA 4.830 4.830 4.919 -0.089 RESID 53 (A): C 174.270 174.270 175.427 -1.157 RESID 53 (A): CA 50.800 50.800 50.836 -0.036 RESID 53 (A): CB 20.100 20.100 22.304 -2.204 RESID 53 (A): H 8.200 8.200 8.293 -0.093 RESID 54 (Y): N 124.140 124.140 124.364 -0.224 RESID 54 (Y): HA 4.540 4.540 4.996 -0.456 RESID 54 (Y): CA 54.270 54.270 55.564 -1.294 RESID 54 (Y): CB 41.360 41.360 42.163 -0.803 RESID 54 (Y): H 8.860 8.860 8.597 0.263 RESID 55 (P): HA 4.120 4.120 4.351 -0.231 RESID 55 (P): CA 63.450 63.450 62.292 1.158 RESID 55 (P): CB 34.170 34.170 33.177 0.993 RESID 56 (S): N 106.200 106.200 114.925 -8.725 RESID 56 (S): HA 4.720 4.720 4.893 -0.173 RESID 56 (S): CA 54.250 54.250 56.054 -1.804 RESID 56 (S): CB 64.530 64.530 64.570 -0.040 RESID 56 (S): H 7.380 7.380 8.140 -0.760 RESID 57 (P): HA 4.880 4.880 4.457 0.423 RESID 57 (P): CA 62.990 62.990 62.871 0.119 RESID 57 (P): CB 35.220 35.220 32.577 2.643 RESID 58 (L): N 120.480 120.480 123.167 -2.687 RESID 58 (L): HA 4.430 4.430 4.698 -0.268 RESID 58 (L): C 174.570 174.570 175.418 -0.848 RESID 58 (L): CA 53.900 53.900 53.920 -0.020 RESID 58 (L): CB 44.210 44.210 45.317 -1.107 RESID 58 (L): H 8.960 8.960 8.466 0.494 RESID 59 (R): N 125.180 125.180 125.763 -0.583 RESID 59 (R): HA 4.930 4.930 4.515 0.415 RESID 59 (R): C 175.460 175.460 175.338 0.122 RESID 59 (R): CA 54.040 54.040 55.123 -1.083 RESID 59 (R): CB 30.550 30.550 31.296 -0.746 RESID 59 (R): H 8.130 8.130 8.547 -0.417 RESID 60 (V): N 128.170 128.170 128.450 -0.280 RESID 60 (V): HA 3.410 3.410 4.024 -0.614 RESID 60 (V): C 175.460 175.460 174.885 0.575 RESID 60 (V): CA 65.210 65.210 63.350 1.860 RESID 60 (V): CB 29.840 29.840 31.955 -2.115 RESID 60 (V): H 8.450 8.450 8.167 0.283 RESID 61 (E): N 127.670 127.670 127.323 0.347 RESID 61 (E): HA 4.870 4.870 4.591 0.279 RESID 61 (E): C 176.960 176.960 176.555 0.405 RESID 61 (E): CA 54.330 54.330 54.711 -0.381 RESID 61 (E): CB 33.280 33.280 33.260 0.020 RESID 61 (E): H 8.620 8.620 7.827 0.793 RESID 62 (D): N 121.140 121.140 121.725 -0.585 RESID 62 (D): HA 4.150 4.150 4.287 -0.137 RESID 62 (D): C 177.460 177.460 177.532 -0.072 RESID 62 (D): CA 57.620 57.620 57.599 0.021 RESID 62 (D): CB 40.360 40.360 40.843 -0.483 RESID 62 (D): H 8.700 8.700 8.767 -0.067 RESID 63 (R): N 112.890 112.890 116.705 -3.815 RESID 63 (R): HA 4.280 4.280 4.287 -0.007 RESID 63 (R): C 176.510 176.510 176.983 -0.473 RESID 63 (R): CA 55.450 55.450 56.965 -1.515 RESID 63 (R): CB 29.990 29.990 30.304 -0.314 RESID 63 (R): H 7.760 7.760 8.179 -0.419 RESID 64 (T): N 120.650 120.650 116.077 4.573 RESID 64 (T): HA 4.020 4.020 4.393 -0.373 RESID 64 (T): C 173.810 173.810 174.382 -0.572 RESID 64 (T): CA 64.060 64.060 63.314 0.746 RESID 64 (T): CB 69.350 69.350 69.458 -0.108 RESID 64 (T): H 7.700 7.700 7.579 0.121 RESID 65 (K): N 130.950 130.950 126.651 4.299 RESID 65 (K): HA 4.270 4.270 4.481 -0.211 RESID 65 (K): C 174.560 174.560 175.334 -0.774 RESID 65 (K): CA 56.280 56.280 56.062 0.218 RESID 65 (K): CB 33.120 33.120 33.654 -0.534 RESID 65 (K): H 8.520 8.520 8.231 0.289 RESID 66 (I): N 128.020 128.020 124.897 3.123 RESID 66 (I): HA 4.850 4.850 4.875 -0.025 RESID 66 (I): C 174.650 174.650 176.196 -1.546 RESID 66 (I): CA 59.820 59.820 60.198 -0.378 RESID 66 (I): CB 38.280 38.280 40.386 -2.106 RESID 66 (I): H 8.430 8.430 8.596 -0.166 RESID 67 (T): N 123.870 123.870 123.057 0.813 RESID 67 (T): HA 4.470 4.470 4.766 -0.296 RESID 67 (T): C 172.760 172.760 173.060 -0.300 RESID 67 (T): CA 60.740 60.740 61.283 -0.543 RESID 67 (T): CB 71.320 71.320 70.848 0.472 RESID 67 (T): H 8.870 8.870 8.464 0.406 RESID 68 (L): N 127.070 127.070 127.493 -0.423 RESID 68 (L): HA 5.140 5.140 4.979 0.161 RESID 68 (L): C 176.610 176.610 176.523 0.087 RESID 68 (L): CA 53.280 53.280 53.998 -0.718 RESID 68 (L): CB 42.600 42.600 43.225 -0.625 RESID 68 (L): H 8.820 8.820 8.679 0.141 RESID 69 (V): N 124.120 124.120 126.198 -2.078 RESID 69 (V): HA 4.260 4.260 4.309 -0.049 RESID 69 (V): CA 61.350 61.350 62.418 -1.068 RESID 69 (V): CB 32.790 32.790 32.996 -0.206 RESID 69 (V): H 8.800 8.800 8.538 0.262 RESID 70 (T): N 114.500 114.500 120.407 -5.907 RESID 70 (T): HA 4.410 4.410 4.623 -0.213 RESID 70 (T): CA 60.800 60.800 62.583 -1.783 RESID 70 (T): CB 69.650 69.650 70.162 -0.512 RESID 70 (T): H 8.160 8.160 8.635 -0.475 RESID 72 (P): HA 3.930 3.930 4.400 -0.470 RESID 72 (P): CA 64.520 64.520 64.073 0.447 RESID 72 (P): CB 34.140 34.140 31.894 2.246 RESID 73 (V): N 117.500 117.500 114.886 2.614 RESID 73 (V): HA 4.520 4.520 4.419 0.101 RESID 73 (V): C 174.100 174.100 174.456 -0.356 RESID 73 (V): CA 60.010 60.010 59.133 0.877 RESID 73 (V): CB 33.330 33.330 34.490 -1.160 RESID 73 (V): H 7.410 7.410 7.335 0.075 RESID 74 (D): N 124.500 124.500 122.018 2.482 RESID 74 (D): HA 4.910 4.910 4.884 0.026 RESID 74 (D): C 174.000 174.000 175.415 -1.415 RESID 74 (D): CA 53.450 53.450 53.713 -0.263 RESID 74 (D): CB 43.350 43.350 41.612 1.738 RESID 74 (D): H 8.290 8.290 8.390 -0.100 RESID 75 (V): N 122.400 122.400 123.149 -0.749 RESID 75 (V): HA 4.690 4.690 4.321 0.369 RESID 75 (V): C 174.600 174.600 175.153 -0.553 RESID 75 (V): CA 61.200 61.200 61.668 -0.468 RESID 75 (V): CB 33.330 33.330 32.977 0.353 RESID 75 (V): H 7.780 7.780 8.439 -0.659 RESID 76 (L): N 130.300 130.300 128.949 1.351 RESID 76 (L): HA 4.720 4.720 4.645 0.075 RESID 76 (L): C 174.400 174.400 175.891 -1.491 RESID 76 (L): CA 53.630 53.630 54.448 -0.818 RESID 76 (L): CB 44.960 44.960 44.304 0.656 RESID 76 (L): H 9.200 9.200 8.461 0.739 RESID 77 (E): N 118.600 118.600 121.014 -2.414 RESID 77 (E): HA 5.320 5.320 4.639 0.681 RESID 77 (E): C 174.900 174.900 175.020 -0.120 RESID 77 (E): CA 54.090 54.090 55.841 -1.751 RESID 77 (E): CB 34.200 34.200 31.670 2.530 RESID 77 (E): H 8.010 8.010 8.519 -0.509 RESID 78 (A): N 124.500 124.500 125.183 -0.683 RESID 78 (A): HA 4.640 4.640 4.540 0.100 RESID 78 (A): C 175.500 175.500 176.923 -1.423 RESID 78 (A): CA 50.680 50.680 51.478 -0.798 RESID 78 (A): CB 20.810 20.810 20.166 0.644 RESID 78 (A): H 8.800 8.800 8.249 0.551 RESID 79 (K): HA 4.480 4.480 4.419 0.061 RESID 79 (K): C 174.700 174.700 175.513 -0.813 RESID 79 (K): CA 56.100 56.100 56.213 -0.113 RESID 79 (K): CB 30.940 30.940 32.738 -1.798 RESID 80 (I): N 127.300 127.300 124.355 2.945 RESID 80 (I): HA 4.080 4.080 4.255 -0.175 RESID 80 (I): C 172.700 172.700 175.077 -2.377 RESID 80 (I): CA 59.940 59.940 60.209 -0.269 RESID 80 (I): CB 40.930 40.930 38.915 2.015 RESID 80 (I): H 7.380 7.380 8.562 -1.182 RESID 81 (K): HA 4.280 4.280 4.509 -0.229 RESID 81 (K): CA 56.120 56.120 55.981 0.139 RESID 81 (K): CB 32.750 32.750 32.872 -0.122 RESID 82 (G): N 113.000 113.000 112.198 0.802 RESID 82 (G): C 174.600 174.600 174.179 0.421 RESID 82 (G): CA 46.870 46.870 44.627 2.243 RESID 82 (G): H 8.210 8.210 8.721 -0.511 RESID 83 (I): N 121.200 121.200 119.169 2.031 RESID 83 (I): HA 3.340 3.340 3.875 -0.535 RESID 83 (I): C 175.000 175.000 176.392 -1.392 RESID 83 (I): CA 64.710 64.710 62.195 2.515 RESID 83 (I): CB 37.490 37.490 37.947 -0.457 RESID 83 (I): H 8.350 8.350 8.141 0.209 RESID 84 (K): N 129.400 129.400 128.517 0.883 RESID 84 (K): HA 4.490 4.490 4.339 0.151 RESID 84 (K): C 175.000 175.000 176.265 -1.265 RESID 84 (K): CA 56.070 56.070 57.232 -1.162 RESID 84 (K): CB 34.490 34.490 33.935 0.555 RESID 84 (K): H 9.160 9.160 8.609 0.551 RESID 85 (D): N 117.500 117.500 117.463 0.037 RESID 85 (D): HA 4.780 4.780 4.918 -0.138 RESID 85 (D): C 173.200 173.200 173.765 -0.565 RESID 85 (D): CA 53.090 53.090 53.818 -0.728 RESID 85 (D): CB 44.490 44.490 45.190 -0.700 RESID 85 (D): H 7.990 7.990 7.823 0.167 RESID 86 (V): N 119.400 119.400 121.936 -2.536 RESID 86 (V): HA 5.170 5.170 4.511 0.659 RESID 86 (V): C 172.500 172.500 175.243 -2.743 RESID 86 (V): CA 59.750 59.750 61.188 -1.438 RESID 86 (V): CB 35.160 35.160 33.939 1.221 RESID 86 (V): H 8.210 8.210 8.521 -0.311 RESID 87 (I): N 127.100 127.100 129.167 -2.067 RESID 87 (I): HA 4.210 4.210 4.446 -0.236 RESID 87 (I): C 173.600 173.600 174.244 -0.644 RESID 87 (I): CA 60.470 60.470 60.450 0.021 RESID 87 (I): CB 41.490 41.490 40.589 0.901 RESID 87 (I): H 9.190 9.190 8.634 0.556 RESID 88 (L): N 125.700 125.700 129.220 -3.520 RESID 88 (L): HA 5.040 5.040 4.730 0.310 RESID 88 (L): C 174.500 174.500 175.055 -0.555 RESID 88 (L): CA 52.940 52.940 54.185 -1.245 RESID 88 (L): CB 43.510 43.510 44.403 -0.893 RESID 88 (L): H 7.840 7.840 8.437 -0.597 RESID 89 (D): N 127.800 127.800 125.946 1.854 RESID 89 (D): HA 4.770 4.770 4.903 -0.133 RESID 89 (D): C 174.100 174.100 176.843 -2.743 RESID 89 (D): CA 52.620 52.620 52.373 0.247 RESID 89 (D): CB 44.070 44.070 44.153 -0.083 RESID 89 (D): H 8.280 8.280 8.544 -0.264 RESID 90 (E): N 122.400 122.400 124.065 -1.665 RESID 90 (E): HA 3.850 3.850 4.054 -0.204 RESID 90 (E): CA 58.830 58.830 59.123 -0.293 RESID 90 (E): CB 29.410 29.410 29.985 -0.575 RESID 90 (E): H 8.980 8.980 8.963 0.017 RESID 91 (N): HA 4.280 4.280 4.961 -0.681 RESID 91 (N): C 173.600 173.600 173.545 0.055 RESID 91 (N): CA 54.160 54.160 52.599 1.561 RESID 91 (N): CB 39.900 39.900 39.962 -0.062 RESID 92 (L): N 117.400 117.400 120.683 -3.283 RESID 92 (L): HA 5.030 5.030 4.640 0.390 RESID 92 (L): C 174.700 174.700 173.792 0.908 RESID 92 (L): CA 53.700 53.700 55.686 -1.986 RESID 92 (L): CB 47.250 47.250 46.376 0.874 RESID 92 (L): H 7.110 7.110 7.924 -0.814 RESID 93 (I): N 121.300 121.300 123.707 -2.407 RESID 93 (I): HA 4.450 4.450 4.516 -0.066 RESID 93 (I): C 174.000 174.000 174.198 -0.198 RESID 93 (I): CA 60.970 60.970 60.637 0.333 RESID 93 (I): CB 40.630 40.630 40.460 0.170 RESID 93 (I): H 8.450 8.450 8.635 -0.185 RESID 94 (V): N 128.000 128.000 128.005 -0.005 RESID 94 (V): HA 4.840 4.840 4.938 -0.098 RESID 94 (V): C 174.000 174.000 174.597 -0.597 RESID 94 (V): CA 61.100 61.100 60.776 0.324 RESID 94 (V): CB 32.120 32.120 33.803 -1.683 RESID 94 (V): H 8.970 8.970 8.460 0.510 RESID 95 (V): N 127.700 127.700 127.059 0.641 RESID 95 (V): HA 4.670 4.670 4.576 0.094 RESID 95 (V): C 173.300 173.300 174.620 -1.320 RESID 95 (V): CA 60.840 60.840 61.109 -0.269 RESID 95 (V): CB 34.240 34.240 34.601 -0.361 RESID 95 (V): H 9.420 9.420 8.549 0.871 RESID 96 (I): N 126.000 126.000 127.330 -1.330 RESID 96 (I): HA 5.220 5.220 4.972 0.248 RESID 96 (I): C 177.100 177.100 175.777 1.323 RESID 96 (I): CA 59.570 59.570 59.914 -0.344 RESID 96 (I): CB 40.750 40.750 40.082 0.668 RESID 96 (I): H 8.460 8.460 8.682 -0.222 RESID 97 (T): N 118.100 118.100 117.928 0.172 RESID 97 (T): HA 5.250 5.250 4.764 0.486 RESID 97 (T): C 176.300 176.300 175.592 0.708 RESID 97 (T): CA 59.650 59.650 60.009 -0.359 RESID 97 (T): CB 71.890 71.890 71.323 0.567 RESID 97 (T): H 9.050 9.050 8.435 0.615 RESID 98 (E): N 120.100 120.100 122.363 -2.263 RESID 98 (E): HA 4.120 4.120 3.936 0.184 RESID 98 (E): C 176.200 176.200 178.537 -2.337 RESID 98 (E): CA 57.890 57.890 59.767 -1.877 RESID 98 (E): CB 29.530 29.530 29.670 -0.140 RESID 98 (E): H 9.220 9.220 8.302 0.918 RESID 99 (E): HA 4.150 4.150 4.227 -0.077 RESID 99 (E): C 174.200 174.200 175.902 -1.702 RESID 99 (E): CA 58.210 58.210 56.436 1.774 RESID 99 (E): CB 29.870 29.870 28.652 1.218 RESID 100 (N): N 113.200 113.200 114.536 -1.336 RESID 100 (N): HA 4.110 4.110 4.420 -0.310 RESID 100 (N): C 173.700 173.700 173.412 0.288 RESID 100 (N): CA 54.400 54.400 54.507 -0.107 RESID 100 (N): CB 35.860 35.860 36.351 -0.491 RESID 100 (N): H 8.020 8.020 8.131 -0.111 RESID 101 (E): N 115.500 115.500 118.038 -2.538 RESID 101 (E): HA 5.150 5.150 4.742 0.408 RESID 101 (E): C 174.900 174.900 174.259 0.641 RESID 101 (E): CA 55.050 55.050 55.127 -0.077 RESID 101 (E): CB 31.400 31.400 33.504 -2.104 RESID 101 (E): H 7.230 7.230 7.315 -0.085 RESID 102 (V): N 122.700 122.700 124.171 -1.471 RESID 102 (V): HA 4.920 4.920 4.645 0.275 RESID 102 (V): C 173.700 173.700 174.438 -0.738 RESID 102 (V): CA 60.920 60.920 61.428 -0.509 RESID 102 (V): CB 33.810 33.810 33.564 0.246 RESID 102 (V): H 8.710 8.710 8.732 -0.022 RESID 103 (L): N 127.300 127.300 127.951 -0.651 RESID 103 (L): HA 4.300 4.300 4.761 -0.461 RESID 103 (L): C 174.500 174.500 175.367 -0.867 RESID 103 (L): CA 53.820 53.820 53.695 0.125 RESID 103 (L): H 9.140 9.140 8.406 0.734 RESID 104 (I): N 122.200 122.200 121.775 0.425 RESID 104 (I): HA 4.740 4.740 4.753 -0.013 RESID 104 (I): C 173.600 173.600 174.666 -1.066 RESID 104 (I): CA 60.220 60.220 60.368 -0.148 RESID 104 (I): CB 39.150 39.150 39.465 -0.315 RESID 104 (I): H 8.470 8.470 8.211 0.259 RESID 105 (F): N 126.600 126.600 125.596 1.004 RESID 105 (F): HA 5.570 5.570 5.706 -0.136 RESID 105 (F): C 175.800 175.800 175.244 0.556 RESID 105 (F): CA 55.450 55.450 55.825 -0.375 RESID 105 (F): CB 43.670 43.670 42.465 1.205 RESID 105 (F): H 9.330 9.330 9.126 0.204 RESID 106 (N): N 116.000 116.000 118.440 -2.440 RESID 106 (N): HA 5.470 5.470 5.026 0.444 RESID 106 (N): C 176.700 176.700 176.844 -0.144 RESID 106 (N): CA 50.500 50.500 50.965 -0.465 RESID 106 (N): CB 38.600 38.600 39.627 -1.027 RESID 106 (N): H 7.710 7.710 8.245 -0.535 RESID 107 (Q): N 114.500 114.500 119.567 -5.067 RESID 107 (Q): HA 3.890 3.890 4.025 -0.135 RESID 107 (Q): C 173.700 173.700 175.781 -2.081 RESID 107 (Q): CA 57.510 57.510 58.842 -1.332 RESID 107 (Q): CB 27.090 27.090 28.376 -1.286 RESID 107 (Q): H 8.040 8.040 8.723 -0.683 RESID 108 (N): N 115.800 115.800 116.228 -0.428 RESID 108 (N): HA 4.670 4.670 4.619 0.051 RESID 108 (N): C 173.600 173.600 175.031 -1.431 RESID 108 (N): CA 52.090 52.090 52.764 -0.674 RESID 108 (N): CB 38.860 38.860 38.258 0.602 RESID 108 (N): H 7.440 7.440 8.148 -0.708 RESID 109 (L): N 115.200 115.200 119.215 -4.015 RESID 109 (L): HA 3.530 3.530 3.826 -0.296 RESID 109 (L): C 174.700 174.700 175.009 -0.309 RESID 109 (L): CA 55.770 55.770 56.205 -0.435 RESID 109 (L): CB 38.700 38.700 40.257 -1.557 RESID 109 (L): H 8.220 8.220 7.681 0.539 RESID 110 (E): N 117.600 117.600 118.790 -1.190 RESID 110 (E): HA 4.420 4.420 4.684 -0.264 RESID 110 (E): C 175.800 175.800 175.424 0.376 RESID 110 (E): CA 55.180 55.180 55.234 -0.054 RESID 110 (E): CB 28.820 28.820 32.028 -3.208 RESID 110 (E): H 7.550 7.550 8.219 -0.669 RESID 111 (E): N 125.900 125.900 123.913 1.987 RESID 111 (E): HA 3.830 3.830 4.147 -0.317 RESID 111 (E): C 175.400 175.400 175.960 -0.560 RESID 111 (E): CA 56.640 56.640 57.020 -0.380 RESID 111 (E): CB 30.620 30.620 29.905 0.715 RESID 111 (E): H 8.350 8.350 8.941 -0.591 RESID 112 (L): N 128.000 128.000 128.449 -0.449 RESID 112 (L): HA 4.270 4.270 4.455 -0.185 RESID 112 (L): C 176.100 176.100 176.468 -0.368 RESID 112 (L): CA 55.030 55.030 55.375 -0.345 RESID 112 (L): CB 42.770 42.770 44.121 -1.351 RESID 112 (L): H 9.110 9.110 8.347 0.763 RESID 113 (Y): N 116.300 116.300 119.778 -3.478 RESID 113 (Y): HA 4.330 4.330 4.662 -0.332 RESID 113 (Y): C 171.700 171.700 172.951 -1.251 RESID 113 (Y): CA 57.960 57.960 57.261 0.699 RESID 113 (Y): CB 41.720 41.720 42.011 -0.291 RESID 113 (Y): H 7.250 7.250 7.492 -0.242 RESID 114 (R): N 126.200 126.200 124.703 1.497 RESID 114 (R): HA 5.020 5.020 5.001 0.019 RESID 114 (R): C 173.500 173.500 174.249 -0.749 RESID 114 (R): CA 54.620 54.620 54.459 0.161 RESID 114 (R): CB 33.450 33.450 32.660 0.790 RESID 114 (R): H 6.560 6.560 7.858 -1.298 RESID 115 (G): N 111.300 111.300 110.497 0.803 RESID 115 (G): C 178.100 178.100 171.253 6.847 RESID 115 (G): CA 44.410 44.410 44.904 -0.494 RESID 115 (G): H 8.320 8.320 8.440 -0.120 RESID 116 (K): HA 4.770 4.770 4.463 0.307 RESID 116 (K): C 174.400 174.400 174.620 -0.220 RESID 116 (K): CA 55.190 55.190 55.246 -0.056 RESID 116 (K): CB 34.340 34.340 35.270 -0.930 RESID 117 (F): N 125.800 125.800 122.984 2.816 RESID 117 (F): HA 4.550 4.550 4.840 -0.290 RESID 117 (F): C 174.000 174.000 175.981 -1.981 RESID 117 (F): CA 56.850 56.850 56.982 -0.132 RESID 117 (F): CB 41.160 41.160 40.966 0.194 RESID 117 (F): H 8.090 8.090 8.534 -0.444 RESID 119 (N): HA 4.660 4.660 4.885 -0.225 RESID 119 (N): C 173.500 173.500 174.237 -0.737 RESID 119 (N): CA 52.480 52.480 52.908 -0.428 RESID 119 (N): CB 38.190 38.190 38.549 -0.359 RESID 120 (L): N 120.200 120.200 121.274 -1.074 RESID 120 (L): HA 3.830 3.830 4.020 -0.190 RESID 120 (L): C 175.000 175.000 175.892 -0.892 RESID 120 (L): CA 56.270 56.270 56.156 0.114 RESID 120 (L): CB 42.770 42.770 41.836 0.934 RESID 120 (L): H 6.900 6.900 7.549 -0.649 RESID 121 (N): N 124.200 124.200 125.264 -1.064 RESID 121 (N): HA 4.890 4.890 4.829 0.061 RESID 121 (N): C 174.300 174.300 175.379 -1.079 RESID 121 (N): CA 53.880 53.880 54.407 -0.527 RESID 121 (N): CB 40.440 40.440 40.417 0.023 RESID 121 (N): H 8.900 8.900 8.461 0.439 RESID 122 (K): N 115.100 115.100 120.209 -5.109 RESID 122 (K): HA 4.470 4.470 4.587 -0.117 RESID 122 (K): C 172.500 172.500 174.087 -1.587 RESID 122 (K): CA 55.700 55.700 55.665 0.035 RESID 122 (K): CB 35.660 35.660 36.334 -0.674 RESID 122 (K): H 7.410 7.410 7.761 -0.351 RESID 123 (V): N 121.500 121.500 121.812 -0.312 RESID 123 (V): HA 4.820 4.820 4.464 0.356 RESID 123 (V): C 173.400 173.400 175.240 -1.840 RESID 123 (V): CA 60.690 60.690 61.084 -0.394 RESID 123 (V): CB 34.150 34.150 33.022 1.129 RESID 123 (V): H 7.730 7.730 8.423 -0.693 RESID 124 (L): N 126.600 126.600 130.151 -3.551 RESID 124 (L): HA 4.720 4.720 4.824 -0.104 RESID 124 (L): C 174.200 174.200 174.883 -0.683 RESID 124 (L): CA 53.380 53.380 54.125 -0.745 RESID 124 (L): CB 45.110 45.110 44.989 0.121 RESID 124 (L): H 9.060 9.060 8.350 0.710 RESID 125 (V): N 120.300 120.300 122.378 -2.078 RESID 125 (V): HA 4.670 4.670 4.514 0.156 RESID 125 (V): C 174.700 174.700 174.635 0.065 RESID 125 (V): CA 60.290 60.290 60.716 -0.426 RESID 125 (V): CB 34.250 34.250 34.641 -0.391 RESID 125 (V): H 8.030 8.030 8.448 -0.418 RESID 126 (R): N 127.100 127.100 127.821 -0.721 RESID 126 (R): HA 4.470 4.470 4.998 -0.528 RESID 126 (R): C 174.400 174.400 175.308 -0.908 RESID 126 (R): CA 55.830 55.830 54.545 1.285 RESID 126 (R): CB 31.300 31.300 33.372 -2.072 RESID 126 (R): H 8.630 8.630 8.511 0.119 RESID 127 (N): HA 4.290 4.290 4.402 -0.112 RESID 127 (N): C 172.600 172.600 174.603 -2.003 RESID 127 (N): CA 56.060 56.060 55.086 0.974 RESID 127 (N): CB 36.950 36.950 37.482 -0.532 RESID 128 (D): N 117.600 117.600 118.647 -1.047 RESID 128 (D): HA 4.450 4.450 4.599 -0.149 RESID 128 (D): C 174.000 174.000 175.367 -1.367 RESID 128 (D): CA 53.520 53.520 54.245 -0.725 RESID 128 (D): CB 39.810 39.810 40.864 -1.054 RESID 128 (D): H 8.560 8.560 8.542 0.018 RESID 129 (L): N 121.500 121.500 120.299 1.201 RESID 129 (L): HA 5.070 5.070 4.604 0.466 RESID 129 (L): C 174.800 174.800 174.605 0.195 RESID 129 (L): CA 53.800 53.800 54.574 -0.774 RESID 129 (L): CB 45.120 45.120 45.120 0.000 RESID 129 (L): H 7.730 7.730 7.692 0.038 RESID 130 (V): N 120.600 120.600 121.815 -1.215 RESID 130 (V): HA 4.710 4.710 4.707 0.003 RESID 130 (V): C 173.500 173.500 173.366 0.134 RESID 130 (V): CA 60.520 60.520 59.690 0.830 RESID 130 (V): CB 33.750 33.750 35.974 -2.224 RESID 130 (V): H 8.410 8.410 8.100 0.310 RESID 131 (V): HA 4.600 4.600 4.668 -0.068 RESID 131 (V): CA 60.590 60.590 60.734 -0.145 RESID 131 (V): CB 33.860 33.860 35.495 -1.635 RESID 132 (I): HA 4.300 4.300 4.390 -0.090 RESID 132 (I): C 174.900 174.900 174.394 0.506 RESID 132 (I): CA 60.480 60.480 60.256 0.224 RESID 132 (I): CB 40.050 40.050 40.577 -0.527 RESID 133 (I): N 126.200 126.200 126.811 -0.611 RESID 133 (I): HA 4.670 4.670 4.455 0.215 RESID 133 (I): C 174.200 174.200 174.127 0.073 RESID 133 (I): CA 59.930 59.930 58.520 1.410 RESID 133 (I): CB 39.120 39.120 38.026 1.093 RESID 133 (I): H 8.490 8.490 8.555 -0.065 RESID 134 (D): N 130.100 130.100 125.465 4.635 RESID 134 (D): HA 4.950 4.950 5.382 -0.432 RESID 134 (D): C 174.600 174.600 176.705 -2.105 RESID 134 (D): CA 52.390 52.390 51.988 0.402 RESID 134 (D): CB 43.370 43.370 44.143 -0.773 RESID 134 (D): H 8.360 8.360 8.150 0.210 RESID 135 (E): N 118.000 118.000 120.987 -2.987 RESID 135 (E): HA 4.210 4.210 3.962 0.248 RESID 135 (E): C 176.200 176.200 177.456 -1.256 RESID 135 (E): CA 58.750 58.750 59.219 -0.469 RESID 135 (E): CB 30.290 30.290 29.627 0.663 RESID 135 (E): H 7.840 7.840 8.586 -0.746 RESID 136 (Q): N 115.200 115.200 116.074 -0.874 RESID 136 (Q): HA 4.870 4.870 4.240 0.630 RESID 136 (Q): C 174.900 174.900 175.886 -0.986 RESID 136 (Q): CA 55.500 55.500 56.968 -1.468 RESID 136 (Q): CB 30.930 30.930 29.879 1.051 RESID 136 (Q): H 8.860 8.860 8.350 0.510 RESID 137 (K): N 118.100 118.100 115.104 2.996 RESID 137 (K): HA 4.910 4.910 4.524 0.386 RESID 137 (K): C 172.400 172.400 173.682 -1.282 RESID 137 (K): CA 55.900 55.900 55.169 0.731 RESID 137 (K): CB 35.540 35.540 35.050 0.490 RESID 137 (K): H 8.260 8.260 7.999 0.261 RESID 138 (L): N 123.500 123.500 121.874 1.626 RESID 138 (L): HA 4.860 4.860 4.779 0.081 RESID 138 (L): C 174.400 174.400 175.949 -1.549 RESID 138 (L): CA 53.510 53.510 53.675 -0.165 RESID 138 (L): CB 44.960 44.960 44.872 0.088 RESID 138 (L): H 8.410 8.410 8.446 -0.036 RESID 139 (T): N 123.600 123.600 122.719 0.881 RESID 139 (T): HA 4.830 4.830 4.626 0.204 RESID 139 (T): C 171.400 171.400 172.476 -1.076 RESID 139 (T): CA 62.240 62.240 61.701 0.539 RESID 139 (T): CB 70.120 70.120 70.058 0.062 RESID 139 (T): H 8.820 8.820 8.257 0.563 RESID 140 (L): N 130.500 130.500 128.765 1.735 RESID 140 (L): HA 5.030 5.030 4.553 0.477 RESID 140 (L): C 173.700 173.700 175.320 -1.620 RESID 140 (L): CA 53.380 53.380 54.412 -1.032 RESID 140 (L): CB 44.890 44.890 44.060 0.830 RESID 140 (L): H 9.250 9.250 8.659 0.591 RESID 141 (I): N 127.300 127.300 128.501 -1.201 RESID 141 (I): HA 4.660 4.660 4.314 0.346 RESID 141 (I): C 174.200 174.200 174.307 -0.107 RESID 141 (I): CA 59.510 59.510 60.426 -0.916 RESID 141 (I): CB 38.850 38.850 39.520 -0.670 RESID 141 (I): H 9.140 9.140 8.439 0.701 RESID 142 (R): N 126.500 126.500 126.327 0.173 RESID 142 (R): HA 4.880 4.880 4.719 0.161 RESID 142 (R): C 175.100 175.100 175.617 -0.517 RESID 142 (R): CA 54.540 54.540 54.176 0.364 RESID 142 (R): CB 31.500 31.500 32.275 -0.775 RESID 142 (R): H 8.550 8.550 8.643 -0.093 N HA C CA CB H RESID -1 (V): -2.613 -0.149 0.205 -0.288 -0.066 -0.384 RESID 0 (I): -2.388 -0.428 0.597 0.305 -1.278 -0.169 RESID 1 (M): 0.300 -0.251 -0.420 -0.409 -0.773 -0.067 RESID 2 (S): -2.008 -0.080 0.530 0.262 -0.954 -0.488 RESID 3 (E): 1.283 -0.157 -1.377 -0.647 -0.203 0.850 RESID 4 (L): 0.769 -0.216 -0.733 -1.140 -0.093 0.429 RESID 5 (K): -1.653 0.331 0.368 -0.124 -0.057 0.495 RESID 6 (L): -1.481 0.342 -0.613 -0.650 1.661 0.501 RESID 7 (K): 0.267 0.130 ----- -0.393 0.578 0.540 RESID 8 (P): ----- -0.462 ----- 0.133 -2.258 ----- RESID 9 (L): 1.226 -0.084 ----- 1.206 -1.377 0.640 RESID 10 (P): ----- 0.082 ----- 0.798 -0.727 ----- RESID 11 (K): -2.522 -0.227 -0.238 -0.005 -1.652 -0.215 RESID 12 (V): -2.913 -0.001 -1.100 -0.936 -0.277 -0.748 RESID 13 (E): 0.731 -0.262 -0.308 -0.496 -0.023 -0.115 RESID 14 (L): -0.641 -0.017 ----- -0.587 -0.342 0.238 RESID 15 (P): ----- 0.132 ----- -0.543 -0.308 ----- RESID 16 (P): ----- 0.151 ----- -0.492 -0.055 ----- RESID 17 (D): 0.769 0.051 0.132 -0.493 -0.116 -0.131 RESID 18 (F): -2.457 0.047 0.064 -0.962 -0.153 0.160 RESID 19 (V): -1.761 -0.182 -1.197 -0.431 -0.245 -0.112 RESID 20 (D): -0.554 -0.049 -0.428 -0.320 0.400 -0.260 RESID 21 (V): -0.504 -0.078 0.304 -0.769 -0.060 -0.224 RESID 22 (I): -0.633 -0.262 -1.416 1.453 1.274 0.157 RESID 23 (R): -2.021 -0.538 -0.820 0.610 -0.050 0.139 RESID 24 (I): -1.438 0.005 2.035 -0.596 0.128 -0.189 RESID 25 (K): 0.877 0.051 0.185 0.053 -0.608 0.342 RESID 26 (L): -2.481 0.044 -1.233 -1.885 0.682 -0.019 RESID 27 (Q): 2.111 -0.302 0.339 1.012 -0.426 -0.403 RESID 28 (G): -0.006 ----- -0.317 0.376 ----- 0.267 RESID 29 (K): -0.259 -0.207 -0.121 0.429 -1.173 0.489 RESID 30 (T): 0.849 0.137 0.572 0.627 -0.824 0.093 RESID 31 (V): 0.995 -0.003 -0.638 -0.758 0.767 0.306 RESID 32 (R): -0.261 -0.107 0.012 -0.683 -0.831 -0.384 RESID 33 (T): 1.508 -0.403 -0.691 0.815 0.656 -0.194 RESID 34 (G): 1.996 ----- -0.186 0.166 ----- 0.509 RESID 35 (D): -1.268 -0.175 -0.785 -0.053 -0.246 0.198 RESID 36 (V): -0.897 0.226 0.525 0.462 -0.688 0.073 RESID 37 (I): -2.955 0.104 -0.526 -1.433 0.357 0.454 RESID 38 (G): -0.737 ----- -0.761 0.204 ----- 0.206 RESID 39 (I): -0.804 -0.148 -0.966 -0.908 -0.508 0.446 RESID 40 (S): -0.410 0.015 0.066 -0.130 -0.721 -0.128 RESID 41 (I): 0.021 -0.078 -0.167 -0.879 -0.223 0.500 RESID 42 (L): -2.673 -0.099 -0.155 -0.141 -1.157 0.433 RESID 43 (G): -0.123 ----- -0.193 0.349 ----- -0.111 RESID 44 (K): -1.688 0.114 -0.724 -1.389 0.934 0.112 RESID 45 (E): -3.271 -0.184 0.286 0.470 -0.732 -0.254 RESID 46 (V): 2.015 -0.303 0.883 1.446 -1.014 0.356 RESID 47 (K): -3.476 0.314 -0.112 -0.277 1.203 -0.526 RESID 48 (F): -5.848 0.047 -0.811 -1.094 1.038 0.357 RESID 49 (K): -1.459 0.017 0.665 -0.562 -0.889 0.535 RESID 50 (V): -0.378 0.173 -0.684 -1.482 -1.712 1.171 RESID 51 (V): 4.113 -0.216 0.080 -0.143 -0.170 0.174 RESID 52 (Q): 0.176 -0.302 -1.220 1.610 -1.214 -0.034 RESID 53 (A): 7.172 -0.089 -1.157 -0.036 -2.204 -0.093 RESID 54 (Y): -0.224 -0.456 ----- -1.294 -0.803 0.263 RESID 55 (P): ----- -0.231 ----- 1.158 0.993 ----- RESID 56 (S): -8.725 -0.173 ----- -1.804 -0.040 -0.760 RESID 57 (P): ----- 0.423 ----- 0.119 2.643 ----- RESID 58 (L): -2.687 -0.268 -0.848 -0.020 -1.107 0.494 RESID 59 (R): -0.583 0.415 0.122 -1.083 -0.746 -0.417 RESID 60 (V): -0.280 -0.614 0.575 1.860 -2.115 0.283 RESID 61 (E): 0.347 0.279 0.405 -0.381 0.020 0.793 RESID 62 (D): -0.585 -0.137 -0.072 0.021 -0.483 -0.067 RESID 63 (R): -3.815 -0.007 -0.473 -1.515 -0.314 -0.419 RESID 64 (T): 4.573 -0.373 -0.572 0.746 -0.108 0.121 RESID 65 (K): 4.299 -0.211 -0.774 0.218 -0.534 0.289 RESID 66 (I): 3.123 -0.025 -1.546 -0.378 -2.106 -0.166 RESID 67 (T): 0.813 -0.296 -0.300 -0.543 0.472 0.406 RESID 68 (L): -0.423 0.161 0.087 -0.718 -0.625 0.141 RESID 69 (V): -2.078 -0.049 ----- -1.068 -0.206 0.262 RESID 70 (T): -5.907 -0.213 ----- -1.783 -0.512 -0.475 RESID 72 (P): ----- -0.470 ----- 0.447 2.246 ----- RESID 73 (V): 2.614 0.101 -0.356 0.877 -1.160 0.075 RESID 74 (D): 2.482 0.026 -1.415 -0.263 1.738 -0.100 RESID 75 (V): -0.749 0.369 -0.553 -0.468 0.353 -0.659 RESID 76 (L): 1.351 0.075 -1.491 -0.818 0.656 0.739 RESID 77 (E): -2.414 0.681 -0.120 -1.751 2.530 -0.509 RESID 78 (A): -0.683 0.100 -1.423 -0.798 0.644 0.551 RESID 79 (K): ----- 0.061 -0.813 -0.113 -1.798 ----- RESID 80 (I): 2.945 -0.175 -2.377 -0.269 2.015 -1.182 RESID 81 (K): ----- -0.229 ----- 0.139 -0.122 ----- RESID 82 (G): 0.802 ----- 0.421 2.243 ----- -0.511 RESID 83 (I): 2.031 -0.535 -1.392 2.515 -0.457 0.209 RESID 84 (K): 0.883 0.151 -1.265 -1.162 0.555 0.551 RESID 85 (D): 0.037 -0.138 -0.565 -0.728 -0.700 0.167 RESID 86 (V): -2.536 0.659 -2.743 -1.438 1.221 -0.311 RESID 87 (I): -2.067 -0.236 -0.644 0.021 0.901 0.556 RESID 88 (L): -3.520 0.310 -0.555 -1.245 -0.893 -0.597 RESID 89 (D): 1.854 -0.133 -2.743 0.247 -0.083 -0.264 RESID 90 (E): -1.665 -0.204 ----- -0.293 -0.575 0.017 RESID 91 (N): ----- -0.681 0.055 1.561 -0.062 ----- RESID 92 (L): -3.283 0.390 0.908 -1.986 0.874 -0.814 RESID 93 (I): -2.407 -0.066 -0.198 0.333 0.170 -0.185 RESID 94 (V): -0.005 -0.098 -0.597 0.324 -1.683 0.510 RESID 95 (V): 0.641 0.094 -1.320 -0.269 -0.361 0.871 RESID 96 (I): -1.330 0.248 1.323 -0.344 0.668 -0.222 RESID 97 (T): 0.172 0.486 0.708 -0.359 0.567 0.615 RESID 98 (E): -2.263 0.184 -2.337 -1.877 -0.140 0.918 RESID 99 (E): ----- -0.077 -1.702 1.774 1.218 ----- RESID 100 (N): -1.336 -0.310 0.288 -0.107 -0.491 -0.111 RESID 101 (E): -2.538 0.408 0.641 -0.077 -2.104 -0.085 RESID 102 (V): -1.471 0.275 -0.738 -0.509 0.246 -0.022 RESID 103 (L): -0.651 -0.461 -0.867 0.125 ----- 0.734 RESID 104 (I): 0.425 -0.013 -1.066 -0.148 -0.315 0.259 RESID 105 (F): 1.004 -0.136 0.556 -0.375 1.205 0.204 RESID 106 (N): -2.440 0.444 -0.144 -0.465 -1.027 -0.535 RESID 107 (Q): -5.067 -0.135 -2.081 -1.332 -1.286 -0.683 RESID 108 (N): -0.428 0.051 -1.431 -0.674 0.602 -0.708 RESID 109 (L): -4.015 -0.296 -0.309 -0.435 -1.557 0.539 RESID 110 (E): -1.190 -0.264 0.376 -0.054 -3.208 -0.669 RESID 111 (E): 1.987 -0.317 -0.560 -0.380 0.715 -0.591 RESID 112 (L): -0.449 -0.185 -0.368 -0.345 -1.351 0.763 RESID 113 (Y): -3.478 -0.332 -1.251 0.699 -0.291 -0.242 RESID 114 (R): 1.497 0.019 -0.749 0.161 0.790 -1.298 RESID 115 (G): 0.803 ----- 6.847 -0.494 ----- -0.120 RESID 116 (K): ----- 0.307 -0.220 -0.056 -0.930 ----- RESID 117 (F): 2.816 -0.290 -1.981 -0.132 0.194 -0.444 RESID 119 (N): ----- -0.225 -0.737 -0.428 -0.359 ----- RESID 120 (L): -1.074 -0.190 -0.892 0.114 0.934 -0.649 RESID 121 (N): -1.064 0.061 -1.079 -0.527 0.023 0.439 RESID 122 (K): -5.109 -0.117 -1.587 0.035 -0.674 -0.351 RESID 123 (V): -0.312 0.356 -1.840 -0.394 1.129 -0.693 RESID 124 (L): -3.551 -0.104 -0.683 -0.745 0.121 0.710 RESID 125 (V): -2.078 0.156 0.065 -0.426 -0.391 -0.418 RESID 126 (R): -0.721 -0.528 -0.908 1.285 -2.072 0.119 RESID 127 (N): ----- -0.112 -2.003 0.974 -0.532 ----- RESID 128 (D): -1.047 -0.149 -1.367 -0.725 -1.054 0.018 RESID 129 (L): 1.201 0.466 0.195 -0.774 0.000 0.038 RESID 130 (V): -1.215 0.003 0.134 0.830 -2.224 0.310 RESID 131 (V): ----- -0.068 ----- -0.145 -1.635 ----- RESID 132 (I): ----- -0.090 0.506 0.224 -0.527 ----- RESID 133 (I): -0.611 0.215 0.073 1.410 1.093 -0.065 RESID 134 (D): 4.635 -0.432 -2.105 0.402 -0.773 0.210 RESID 135 (E): -2.987 0.248 -1.256 -0.469 0.663 -0.746 RESID 136 (Q): -0.874 0.630 -0.986 -1.468 1.051 0.510 RESID 137 (K): 2.996 0.386 -1.282 0.731 0.490 0.261 RESID 138 (L): 1.626 0.081 -1.549 -0.165 0.088 -0.036 RESID 139 (T): 0.881 0.204 -1.076 0.539 0.062 0.563 RESID 140 (L): 1.735 0.477 -1.620 -1.032 0.830 0.591 RESID 141 (I): -1.201 0.346 -0.107 -0.916 -0.670 0.701 RESID 142 (R): 0.173 0.161 -0.517 0.364 -0.775 -0.093 DATA CS_STAT_INFO N RMS: 2.341 ppm Count: 127 Average Difference: 0.556 +/- 2.284 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 150 Average Difference: 0.021 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 1.169 ppm Count: 125 Average Difference: 0.484 +/- 1.068 ppm DATA CS_STAT_INFO CA RMS: 0.864 ppm Count: 143 Average Difference: 0.175 +/- 0.849 ppm DATA CS_STAT_INFO CB RMS: 1.035 ppm Count: 135 Average Difference: 0.207 +/- 1.018 ppm DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 127 Average Difference: -0.045 +/- 0.465 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID -2 (G): N 110.000 110.000 110.491 -0.491 RESID -2 (G): CA 45.150 45.150 44.876 0.274 RESID -2 (G): H 8.390 8.390 8.118 0.272 RESID -1 (V): N 119.730 119.730 121.215 -1.485 RESID -1 (V): HA 4.040 4.040 4.253 -0.213 RESID -1 (V): C 175.880 175.880 175.726 0.154 RESID -1 (V): CA 62.110 62.110 61.138 0.972 RESID -1 (V): CB 32.760 32.760 34.930 -2.170 RESID -1 (V): H 7.870 7.870 8.356 -0.486 RESID 0 (I): N 125.570 125.570 125.287 0.283 RESID 0 (I): HA 4.090 4.090 4.455 -0.365 RESID 0 (I): C 175.850 175.850 175.714 0.136 RESID 0 (I): CA 60.800 60.800 60.558 0.242 RESID 0 (I): CB 38.470 38.470 38.018 0.452 RESID 0 (I): H 8.230 8.230 8.177 0.053 RESID 1 (M): N 125.930 125.930 125.486 0.444 RESID 1 (M): HA 4.540 4.540 4.717 -0.177 RESID 1 (M): C 174.830 174.830 175.299 -0.469 RESID 1 (M): CA 54.790 54.790 55.591 -0.801 RESID 1 (M): CB 32.640 32.640 33.596 -0.956 RESID 1 (M): H 8.370 8.370 8.342 0.028 RESID 2 (S): N 116.400 116.400 117.367 -0.967 RESID 2 (S): HA 5.030 5.030 5.126 -0.096 RESID 2 (S): C 174.330 174.330 173.582 0.748 RESID 2 (S): CA 57.320 57.320 57.023 0.297 RESID 2 (S): CB 64.790 64.790 65.866 -1.076 RESID 2 (S): H 7.990 7.990 8.272 -0.282 RESID 3 (E): N 123.670 123.670 123.295 0.375 RESID 3 (E): HA 5.250 5.250 5.414 -0.164 RESID 3 (E): C 172.980 172.980 174.111 -1.131 RESID 3 (E): CA 55.390 55.390 55.572 -0.182 RESID 3 (E): CB 33.910 33.910 34.585 -0.675 RESID 3 (E): H 9.430 9.430 8.667 0.763 RESID 4 (L): N 125.350 125.350 125.155 0.195 RESID 4 (L): HA 4.870 4.870 5.039 -0.169 RESID 4 (L): C 174.000 174.000 174.477 -0.477 RESID 4 (L): CA 53.020 53.020 53.904 -0.884 RESID 4 (L): CB 46.040 46.040 46.014 0.026 RESID 4 (L): H 8.930 8.930 8.507 0.423 RESID 5 (K): N 124.640 124.640 126.445 -1.805 RESID 5 (K): HA 5.360 5.360 5.038 0.322 RESID 5 (K): C 175.660 175.660 175.329 0.331 RESID 5 (K): CA 54.940 54.940 55.018 -0.078 RESID 5 (K): CB 34.280 34.280 34.174 0.106 RESID 5 (K): H 8.840 8.840 8.332 0.508 RESID 6 (L): N 123.460 123.460 124.895 -1.435 RESID 6 (L): HA 5.430 5.430 5.130 0.300 RESID 6 (L): C 174.630 174.630 175.262 -0.632 RESID 6 (L): CA 52.900 52.900 53.356 -0.456 RESID 6 (L): CB 46.910 46.910 45.331 1.579 RESID 6 (L): H 8.820 8.820 8.340 0.480 RESID 7 (K): N 122.230 122.230 121.439 0.791 RESID 7 (K): HA 5.490 5.490 4.925 0.565 RESID 7 (K): CA 52.270 52.270 52.657 -0.388 RESID 7 (K): CB 37.500 37.500 36.689 0.811 RESID 7 (K): H 9.110 9.110 8.508 0.602 RESID 8 (P): HA 4.100 4.100 5.072 -0.972 RESID 8 (P): CA 62.440 62.440 62.691 -0.251 RESID 8 (P): CB 30.640 30.640 32.891 -2.251 RESID 9 (L): N 123.250 123.250 123.831 -0.581 RESID 9 (L): HA 4.320 4.320 4.474 -0.154 RESID 9 (L): CA 57.680 57.680 56.871 0.809 RESID 9 (L): CB 38.760 38.760 40.073 -1.313 RESID 9 (L): H 8.490 8.490 8.204 0.286 RESID 10 (P): HA 4.530 4.530 4.473 0.057 RESID 10 (P): CA 62.880 62.880 62.295 0.585 RESID 10 (P): CB 31.420 31.420 32.276 -0.856 RESID 11 (K): N 119.160 119.160 122.039 -2.879 RESID 11 (K): HA 4.110 4.110 4.439 -0.329 RESID 11 (K): C 175.680 175.680 175.996 -0.316 RESID 11 (K): CA 56.210 56.210 56.175 0.035 RESID 11 (K): CB 30.660 30.660 31.278 -0.618 RESID 11 (K): H 8.180 8.180 8.435 -0.255 RESID 12 (V): N 121.820 121.820 123.518 -1.698 RESID 12 (V): HA 4.280 4.280 4.361 -0.081 RESID 12 (V): C 173.690 173.690 174.704 -1.014 RESID 12 (V): CA 59.830 59.830 61.086 -1.256 RESID 12 (V): CB 34.550 34.550 34.453 0.097 RESID 12 (V): H 7.530 7.530 7.940 -0.410 RESID 13 (E): N 125.610 125.610 125.113 0.497 RESID 13 (E): HA 4.330 4.330 4.467 -0.137 RESID 13 (E): C 175.390 175.390 175.428 -0.038 RESID 13 (E): CA 55.220 55.220 55.870 -0.650 RESID 13 (E): CB 29.970 29.970 30.248 -0.278 RESID 13 (E): H 8.270 8.270 8.544 -0.274 RESID 14 (L): N 125.880 125.880 126.957 -1.077 RESID 14 (L): HA 4.520 4.520 4.506 0.014 RESID 14 (L): CA 51.660 51.660 52.047 -0.387 RESID 14 (L): CB 41.750 41.750 41.634 0.116 RESID 14 (L): H 8.480 8.480 8.313 0.167 RESID 15 (P): HA 4.760 4.760 4.593 0.167 RESID 15 (P): CA 61.330 61.330 61.998 -0.668 RESID 15 (P): CB 31.060 31.060 31.343 -0.283 RESID 16 (P): HA 4.390 4.390 4.228 0.162 RESID 16 (P): CA 64.550 64.550 65.182 -0.632 RESID 16 (P): CB 31.770 31.770 31.807 -0.037 RESID 17 (D): N 115.820 115.820 115.264 0.556 RESID 17 (D): HA 4.620 4.620 4.560 0.060 RESID 17 (D): C 177.100 177.100 177.082 0.018 RESID 17 (D): CA 53.890 53.890 54.360 -0.470 RESID 17 (D): CB 39.120 39.120 38.955 0.166 RESID 17 (D): H 8.560 8.560 8.761 -0.201 RESID 18 (F): N 119.610 119.610 122.099 -2.489 RESID 18 (F): HA 4.180 4.180 4.154 0.026 RESID 18 (F): C 176.740 176.740 176.653 0.087 RESID 18 (F): CA 61.020 61.020 61.741 -0.721 RESID 18 (F): CB 39.230 39.230 39.425 -0.195 RESID 18 (F): H 7.940 7.940 7.796 0.144 RESID 19 (V): N 116.370 116.370 118.059 -1.689 RESID 19 (V): HA 3.350 3.350 3.600 -0.250 RESID 19 (V): C 176.400 176.400 177.845 -1.445 RESID 19 (V): CA 66.510 66.510 66.921 -0.411 RESID 19 (V): CB 31.020 31.020 30.718 0.302 RESID 19 (V): H 8.010 8.010 8.026 -0.016 RESID 20 (D): N 119.190 119.190 119.877 -0.687 RESID 20 (D): HA 4.310 4.310 4.363 -0.053 RESID 20 (D): C 178.360 178.360 178.993 -0.633 RESID 20 (D): CA 57.110 57.110 57.548 -0.438 RESID 20 (D): CB 40.450 40.450 40.035 0.415 RESID 20 (D): H 7.420 7.420 7.696 -0.276 RESID 21 (V): N 119.830 119.830 120.329 -0.499 RESID 21 (V): HA 3.510 3.510 3.609 -0.099 RESID 21 (V): C 178.100 178.100 177.859 0.241 RESID 21 (V): CA 65.570 65.570 66.269 -0.699 RESID 21 (V): CB 31.410 31.410 31.442 -0.032 RESID 21 (V): H 7.190 7.190 7.388 -0.198 RESID 22 (I): N 118.490 118.490 119.152 -0.662 RESID 22 (I): HA 3.170 3.170 3.485 -0.315 RESID 22 (I): C 176.660 176.660 178.079 -1.419 RESID 22 (I): CA 65.220 65.220 63.787 1.433 RESID 22 (I): CB 37.500 37.500 36.254 1.246 RESID 22 (I): H 7.660 7.660 7.551 0.109 RESID 23 (R): N 118.260 118.260 120.392 -2.132 RESID 23 (R): HA 3.380 3.380 3.924 -0.544 RESID 23 (R): C 178.060 178.060 178.868 -0.808 RESID 23 (R): CA 60.570 60.570 59.947 0.623 RESID 23 (R): CB 30.070 30.070 30.080 -0.010 RESID 23 (R): H 7.830 7.830 7.686 0.144 RESID 24 (I): N 116.750 116.750 118.982 -2.232 RESID 24 (I): HA 3.720 3.720 3.785 -0.065 RESID 24 (I): C 179.090 179.090 178.134 0.956 RESID 24 (I): CA 64.060 64.060 64.476 -0.416 RESID 24 (I): CB 38.030 38.030 37.867 0.163 RESID 24 (I): H 7.350 7.350 7.695 -0.345 RESID 25 (K): N 118.700 118.700 117.618 1.082 RESID 25 (K): HA 4.090 4.090 4.031 0.059 RESID 25 (K): C 178.560 178.560 178.104 0.456 RESID 25 (K): CA 57.650 57.650 58.937 -1.287 RESID 25 (K): CB 32.090 32.090 32.929 -0.839 RESID 25 (K): H 7.880 7.880 7.496 0.384 RESID 26 (L): N 116.380 116.380 117.325 -0.945 RESID 26 (L): HA 4.230 4.230 4.212 0.018 RESID 26 (L): C 175.880 175.880 177.080 -1.200 RESID 26 (L): CA 54.090 54.090 55.651 -1.561 RESID 26 (L): CB 43.310 43.310 42.867 0.443 RESID 26 (L): H 7.860 7.860 7.751 0.109 RESID 27 (Q): N 119.210 119.210 117.512 1.698 RESID 27 (Q): HA 3.530 3.530 3.848 -0.318 RESID 27 (Q): C 177.480 177.480 177.132 0.348 RESID 27 (Q): CA 58.370 58.370 57.432 0.938 RESID 27 (Q): CB 28.300 28.300 28.650 -0.350 RESID 27 (Q): H 7.190 7.190 7.517 -0.327 RESID 28 (G): N 113.490 113.490 113.942 -0.452 RESID 28 (G): C 174.070 174.070 174.332 -0.262 RESID 28 (G): CA 45.280 45.280 44.893 0.387 RESID 28 (G): H 8.940 8.940 8.755 0.185 RESID 29 (K): N 122.060 122.060 122.497 -0.437 RESID 29 (K): HA 4.400 4.400 4.594 -0.194 RESID 29 (K): C 175.560 175.560 175.423 0.137 RESID 29 (K): CA 55.660 55.660 55.425 0.235 RESID 29 (K): CB 32.870 32.870 34.017 -1.147 RESID 29 (K): H 8.350 8.350 7.845 0.505 RESID 30 (T): N 118.150 118.150 117.204 0.946 RESID 30 (T): HA 5.330 5.330 5.095 0.235 RESID 30 (T): C 174.860 174.860 174.215 0.645 RESID 30 (T): CA 62.040 62.040 61.521 0.519 RESID 30 (T): CB 69.420 69.420 69.957 -0.537 RESID 30 (T): H 8.410 8.410 8.288 0.122 RESID 31 (V): N 122.510 122.510 121.379 1.131 RESID 31 (V): HA 4.570 4.570 4.610 -0.040 RESID 31 (V): C 172.970 172.970 173.755 -0.785 RESID 31 (V): CA 59.450 59.450 59.823 -0.373 RESID 31 (V): CB 35.880 35.880 34.895 0.986 RESID 31 (V): H 9.140 9.140 8.859 0.281 RESID 32 (R): N 120.640 120.640 121.424 -0.784 RESID 32 (R): HA 4.750 4.750 4.797 -0.047 RESID 32 (R): C 175.650 175.650 175.320 0.330 RESID 32 (R): CA 53.650 53.650 54.444 -0.794 RESID 32 (R): CB 33.870 33.870 34.466 -0.596 RESID 32 (R): H 8.420 8.420 8.867 -0.447 RESID 33 (T): N 118.590 118.590 116.902 1.688 RESID 33 (T): HA 3.410 3.410 3.872 -0.462 RESID 33 (T): C 175.020 175.020 175.960 -0.940 RESID 33 (T): CA 65.660 65.660 64.720 0.940 RESID 33 (T): CB 69.400 69.400 68.535 0.865 RESID 33 (T): H 8.370 8.370 8.488 -0.118 RESID 34 (G): N 117.350 117.350 115.709 1.641 RESID 34 (G): C 174.350 174.350 174.388 -0.038 RESID 34 (G): CA 45.000 45.000 44.743 0.257 RESID 34 (G): H 9.090 9.090 8.585 0.505 RESID 35 (D): N 122.240 122.240 122.988 -0.748 RESID 35 (D): HA 4.470 4.470 4.702 -0.232 RESID 35 (D): C 174.570 174.570 175.353 -0.783 RESID 35 (D): CA 55.570 55.570 55.581 -0.011 RESID 35 (D): CB 41.680 41.680 41.962 -0.283 RESID 35 (D): H 8.010 8.010 7.811 0.199 RESID 36 (V): N 119.860 119.860 120.510 -0.650 RESID 36 (V): HA 4.950 4.950 4.727 0.223 RESID 36 (V): C 176.330 176.330 175.709 0.621 RESID 36 (V): CA 61.710 61.710 61.253 0.457 RESID 36 (V): CB 32.900 32.900 33.811 -0.911 RESID 36 (V): H 8.330 8.330 8.256 0.074 RESID 37 (I): N 124.990 124.990 128.038 -3.048 RESID 37 (I): HA 4.630 4.630 4.526 0.104 RESID 37 (I): C 174.400 174.400 174.841 -0.441 RESID 37 (I): CA 58.990 58.990 60.407 -1.417 RESID 37 (I): CB 41.810 41.810 41.684 0.126 RESID 37 (I): H 9.160 9.160 8.658 0.502 RESID 38 (G): N 112.060 112.060 112.512 -0.452 RESID 38 (G): C 172.920 172.920 173.578 -0.658 RESID 38 (G): CA 44.580 44.580 44.323 0.257 RESID 38 (G): H 8.660 8.660 8.410 0.250 RESID 39 (I): N 123.220 123.220 124.189 -0.969 RESID 39 (I): HA 4.370 4.370 4.391 -0.021 RESID 39 (I): C 174.500 174.500 175.286 -0.786 RESID 39 (I): CA 59.550 59.550 60.433 -0.883 RESID 39 (I): CB 41.300 41.300 42.069 -0.769 RESID 39 (I): H 8.810 8.810 8.096 0.714 RESID 40 (S): N 121.430 121.430 121.891 -0.461 RESID 40 (S): HA 4.830 4.830 4.760 0.070 RESID 40 (S): C 174.130 174.130 173.926 0.204 RESID 40 (S): CA 57.770 57.770 57.937 -0.167 RESID 40 (S): CB 63.040 63.040 63.279 -0.238 RESID 40 (S): H 8.540 8.540 8.683 -0.143 RESID 41 (I): N 127.060 127.060 128.236 -1.176 RESID 41 (I): HA 4.290 4.290 4.429 -0.139 RESID 41 (I): C 175.280 175.280 175.933 -0.653 RESID 41 (I): CA 60.250 60.250 59.456 0.794 RESID 41 (I): CB 39.840 39.840 38.677 1.163 RESID 41 (I): H 8.930 8.930 8.613 0.317 RESID 42 (L): N 126.770 126.770 127.344 -0.574 RESID 42 (L): HA 3.890 3.890 3.961 -0.071 RESID 42 (L): C 177.130 177.130 177.069 0.061 RESID 42 (L): CA 55.560 55.560 55.419 0.142 RESID 42 (L): CB 39.370 39.370 40.138 -0.768 RESID 42 (L): H 9.380 9.380 9.199 0.181 RESID 43 (G): N 103.820 103.820 105.075 -1.255 RESID 43 (G): C 173.690 173.690 173.492 0.198 RESID 43 (G): CA 45.340 45.340 45.292 0.048 RESID 43 (G): H 8.310 8.310 8.766 -0.456 RESID 44 (K): N 121.160 121.160 120.194 0.966 RESID 44 (K): HA 4.560 4.560 4.560 0.000 RESID 44 (K): C 174.550 174.550 174.616 -0.066 RESID 44 (K): CA 54.140 54.140 55.042 -0.902 RESID 44 (K): CB 34.620 34.620 35.612 -0.992 RESID 44 (K): H 7.730 7.730 7.596 0.134 RESID 45 (E): N 124.090 124.090 127.609 -3.519 RESID 45 (E): HA 4.280 4.280 4.488 -0.208 RESID 45 (E): C 175.730 175.730 175.303 0.427 RESID 45 (E): CA 56.730 56.730 56.335 0.395 RESID 45 (E): CB 30.070 30.070 30.543 -0.473 RESID 45 (E): H 8.490 8.490 8.703 -0.213 RESID 46 (V): N 129.960 129.960 127.245 2.715 RESID 46 (V): HA 4.030 4.030 4.277 -0.247 RESID 46 (V): C 174.610 174.610 173.584 1.026 RESID 46 (V): CA 61.680 61.680 60.085 1.595 RESID 46 (V): CB 33.880 33.880 33.700 0.180 RESID 46 (V): H 8.920 8.920 8.386 0.534 RESID 47 (K): N 124.790 124.790 128.060 -3.270 RESID 47 (K): HA 5.120 5.120 4.649 0.471 RESID 47 (K): C 175.380 175.380 175.378 0.002 RESID 47 (K): CA 55.200 55.200 55.211 -0.011 RESID 47 (K): CB 34.670 34.670 33.683 0.987 RESID 47 (K): H 7.860 7.860 8.441 -0.581 RESID 48 (F): N 118.270 118.270 123.708 -5.438 RESID 48 (F): HA 4.960 4.960 5.213 -0.253 RESID 48 (F): C 173.950 173.950 174.903 -0.953 RESID 48 (F): CA 55.910 55.910 55.681 0.229 RESID 48 (F): CB 42.950 42.950 41.469 1.481 RESID 48 (F): H 9.270 9.270 8.671 0.599 RESID 49 (K): N 121.960 121.960 123.165 -1.205 RESID 49 (K): HA 4.910 4.910 5.026 -0.116 RESID 49 (K): C 176.230 176.230 175.617 0.613 RESID 49 (K): CA 53.910 53.910 54.348 -0.438 RESID 49 (K): CB 35.170 35.170 36.073 -0.903 RESID 49 (K): H 9.170 9.170 8.592 0.578 RESID 50 (V): N 127.140 127.140 127.618 -0.478 RESID 50 (V): HA 4.170 4.170 3.979 0.191 RESID 50 (V): C 175.500 175.500 176.209 -0.709 RESID 50 (V): CA 61.980 61.980 63.490 -1.510 RESID 50 (V): CB 29.490 29.490 31.046 -1.556 RESID 50 (V): H 9.400 9.400 8.337 1.063 RESID 51 (V): N 132.840 132.840 128.730 4.110 RESID 51 (V): HA 3.650 3.650 3.861 -0.211 RESID 51 (V): C 176.440 176.440 176.339 0.101 RESID 51 (V): CA 64.930 64.930 65.018 -0.088 RESID 51 (V): CB 32.130 32.130 32.273 -0.143 RESID 51 (V): H 8.390 8.390 8.250 0.140 RESID 52 (Q): N 114.500 114.500 114.337 0.163 RESID 52 (Q): HA 4.270 4.270 4.542 -0.272 RESID 52 (Q): C 172.290 172.290 173.458 -1.168 RESID 52 (Q): CA 56.640 56.640 55.074 1.567 RESID 52 (Q): CB 32.630 32.630 33.801 -1.171 RESID 52 (Q): H 7.470 7.470 7.475 -0.005 RESID 53 (A): N 131.410 131.410 124.881 6.529 RESID 53 (A): HA 4.830 4.830 4.923 -0.093 RESID 53 (A): C 174.270 174.270 174.909 -0.639 RESID 53 (A): CA 50.800 50.800 50.605 0.195 RESID 53 (A): CB 20.100 20.100 22.410 -2.309 RESID 53 (A): H 8.200 8.200 8.445 -0.245 RESID 54 (Y): N 124.140 124.140 123.795 0.345 RESID 54 (Y): HA 4.540 4.540 5.006 -0.466 RESID 54 (Y): CA 54.270 54.270 55.606 -1.336 RESID 54 (Y): CB 41.360 41.360 42.277 -0.917 RESID 54 (Y): H 8.860 8.860 8.562 0.298 RESID 55 (P): HA 4.120 4.120 4.275 -0.155 RESID 55 (P): CA 63.450 63.450 62.367 1.083 RESID 55 (P): CB 34.170 34.170 32.952 1.218 RESID 56 (S): N 106.200 106.200 114.012 -7.812 RESID 56 (S): HA 4.720 4.720 4.848 -0.128 RESID 56 (S): CA 54.250 54.250 56.029 -1.779 RESID 56 (S): CB 64.530 64.530 64.204 0.326 RESID 56 (S): H 7.380 7.380 8.070 -0.690 RESID 57 (P): HA 4.880 4.880 4.396 0.484 RESID 57 (P): CA 62.990 62.990 62.859 0.131 RESID 57 (P): CB 35.220 35.220 32.612 2.608 RESID 58 (L): N 120.480 120.480 123.242 -2.762 RESID 58 (L): HA 4.430 4.430 4.677 -0.247 RESID 58 (L): C 174.570 174.570 175.392 -0.822 RESID 58 (L): CA 53.900 53.900 53.966 -0.066 RESID 58 (L): CB 44.210 44.210 45.338 -1.128 RESID 58 (L): H 8.960 8.960 8.375 0.585 RESID 59 (R): N 125.180 125.180 125.768 -0.588 RESID 59 (R): HA 4.930 4.930 4.513 0.417 RESID 59 (R): C 175.460 175.460 175.337 0.123 RESID 59 (R): CA 54.040 54.040 55.114 -1.074 RESID 59 (R): CB 30.550 30.550 31.452 -0.902 RESID 59 (R): H 8.130 8.130 8.561 -0.431 RESID 60 (V): N 128.170 128.170 128.383 -0.213 RESID 60 (V): HA 3.410 3.410 4.039 -0.629 RESID 60 (V): C 175.460 175.460 174.815 0.645 RESID 60 (V): CA 65.210 65.210 63.371 1.839 RESID 60 (V): CB 29.840 29.840 31.904 -2.064 RESID 60 (V): H 8.450 8.450 8.278 0.172 RESID 61 (E): N 127.670 127.670 127.476 0.194 RESID 61 (E): HA 4.870 4.870 4.587 0.283 RESID 61 (E): C 176.960 176.960 176.467 0.493 RESID 61 (E): CA 54.330 54.330 54.675 -0.345 RESID 61 (E): CB 33.280 33.280 33.306 -0.026 RESID 61 (E): H 8.620 8.620 7.771 0.849 RESID 62 (D): N 121.140 121.140 121.491 -0.351 RESID 62 (D): HA 4.150 4.150 4.326 -0.176 RESID 62 (D): C 177.460 177.460 177.208 0.252 RESID 62 (D): CA 57.620 57.620 57.033 0.587 RESID 62 (D): CB 40.360 40.360 40.570 -0.210 RESID 62 (D): H 8.700 8.700 8.758 -0.058 RESID 63 (R): N 112.890 112.890 116.908 -4.018 RESID 63 (R): HA 4.280 4.280 4.312 -0.032 RESID 63 (R): C 176.510 176.510 176.332 0.178 RESID 63 (R): CA 55.450 55.450 56.684 -1.234 RESID 63 (R): CB 29.990 29.990 30.542 -0.552 RESID 63 (R): H 7.760 7.760 8.185 -0.425 RESID 64 (T): N 120.650 120.650 116.448 4.202 RESID 64 (T): HA 4.020 4.020 4.332 -0.312 RESID 64 (T): C 173.810 173.810 174.225 -0.415 RESID 64 (T): CA 64.060 64.060 63.878 0.182 RESID 64 (T): CB 69.350 69.350 69.319 0.031 RESID 64 (T): H 7.700 7.700 7.601 0.099 RESID 65 (K): N 130.950 130.950 127.456 3.494 RESID 65 (K): HA 4.270 4.270 4.503 -0.233 RESID 65 (K): C 174.560 174.560 175.217 -0.657 RESID 65 (K): CA 56.280 56.280 55.941 0.339 RESID 65 (K): CB 33.120 33.120 33.776 -0.656 RESID 65 (K): H 8.520 8.520 8.133 0.387 RESID 66 (I): N 128.020 128.020 125.067 2.953 RESID 66 (I): HA 4.850 4.850 4.868 -0.018 RESID 66 (I): C 174.650 174.650 176.150 -1.500 RESID 66 (I): CA 59.820 59.820 60.197 -0.377 RESID 66 (I): CB 38.280 38.280 40.196 -1.916 RESID 66 (I): H 8.430 8.430 8.587 -0.157 RESID 67 (T): N 123.870 123.870 123.092 0.778 RESID 67 (T): HA 4.470 4.470 4.699 -0.229 RESID 67 (T): C 172.760 172.760 172.614 0.146 RESID 67 (T): CA 60.740 60.740 61.164 -0.424 RESID 67 (T): CB 71.320 71.320 71.252 0.068 RESID 67 (T): H 8.870 8.870 8.399 0.471 RESID 68 (L): N 127.070 127.070 127.293 -0.223 RESID 68 (L): HA 5.140 5.140 5.056 0.084 RESID 68 (L): C 176.610 176.610 176.155 0.455 RESID 68 (L): CA 53.280 53.280 53.633 -0.353 RESID 68 (L): CB 42.600 42.600 43.869 -1.269 RESID 68 (L): H 8.820 8.820 8.515 0.305 RESID 69 (V): N 124.120 124.120 127.873 -3.753 RESID 69 (V): HA 4.260 4.260 4.204 0.056 RESID 69 (V): CA 61.350 61.350 62.265 -0.915 RESID 69 (V): CB 32.790 32.790 32.303 0.487 RESID 69 (V): H 8.800 8.800 8.491 0.309 RESID 70 (T): N 114.500 114.500 121.626 -7.126 RESID 70 (T): HA 4.410 4.410 4.363 0.047 RESID 70 (T): CA 60.800 60.800 61.489 -0.689 RESID 70 (T): CB 69.650 69.650 69.778 -0.127 RESID 70 (T): H 8.160 8.160 8.334 -0.174 RESID 72 (P): HA 3.930 3.930 4.430 -0.500 RESID 72 (P): CA 64.520 64.520 64.098 0.422 RESID 72 (P): CB 34.140 34.140 32.295 1.845 RESID 73 (V): N 117.500 117.500 115.815 1.685 RESID 73 (V): HA 4.520 4.520 4.519 0.001 RESID 73 (V): C 174.100 174.100 174.250 -0.150 RESID 73 (V): CA 60.010 60.010 60.047 -0.037 RESID 73 (V): CB 33.330 33.330 35.156 -1.826 RESID 73 (V): H 7.410 7.410 7.564 -0.154 RESID 74 (D): N 124.500 124.500 122.466 2.034 RESID 74 (D): HA 4.910 4.910 4.896 0.014 RESID 74 (D): C 174.000 174.000 175.583 -1.583 RESID 74 (D): CA 53.450 53.450 53.629 -0.179 RESID 74 (D): CB 43.350 43.350 41.701 1.649 RESID 74 (D): H 8.290 8.290 8.351 -0.061 RESID 75 (V): N 122.400 122.400 123.279 -0.879 RESID 75 (V): HA 4.690 4.690 4.351 0.339 RESID 75 (V): C 174.600 174.600 175.124 -0.524 RESID 75 (V): CA 61.200 61.200 61.239 -0.039 RESID 75 (V): CB 33.330 33.330 32.765 0.565 RESID 75 (V): H 7.780 7.780 8.418 -0.638 RESID 76 (L): N 130.300 130.300 127.340 2.960 RESID 76 (L): HA 4.720 4.720 4.672 0.048 RESID 76 (L): C 174.400 174.400 176.037 -1.637 RESID 76 (L): CA 53.630 53.630 54.283 -0.653 RESID 76 (L): CB 44.960 44.960 43.628 1.332 RESID 76 (L): H 9.200 9.200 8.408 0.792 RESID 77 (E): N 118.600 118.600 122.311 -3.711 RESID 77 (E): HA 5.320 5.320 4.515 0.805 RESID 77 (E): C 174.900 174.900 175.016 -0.116 RESID 77 (E): CA 54.090 54.090 55.788 -1.698 RESID 77 (E): CB 34.200 34.200 31.893 2.307 RESID 77 (E): H 8.010 8.010 8.530 -0.520 RESID 78 (A): N 124.500 124.500 125.129 -0.629 RESID 78 (A): HA 4.640 4.640 4.480 0.160 RESID 78 (A): C 175.500 175.500 176.993 -1.493 RESID 78 (A): CA 50.680 50.680 51.496 -0.816 RESID 78 (A): CB 20.810 20.810 20.160 0.650 RESID 78 (A): H 8.800 8.800 8.177 0.623 RESID 79 (K): HA 4.480 4.480 4.384 0.096 RESID 79 (K): C 174.700 174.700 175.606 -0.906 RESID 79 (K): CA 56.100 56.100 55.998 0.102 RESID 79 (K): CB 30.940 30.940 32.250 -1.310 RESID 80 (I): N 127.300 127.300 123.838 3.462 RESID 80 (I): HA 4.080 4.080 4.280 -0.200 RESID 80 (I): C 172.700 172.700 175.006 -2.306 RESID 80 (I): CA 59.940 59.940 60.387 -0.447 RESID 80 (I): CB 40.930 40.930 39.126 1.804 RESID 80 (I): H 7.380 7.380 8.411 -1.031 RESID 81 (K): HA 4.280 4.280 4.466 -0.186 RESID 81 (K): CA 56.120 56.120 56.107 0.013 RESID 81 (K): CB 32.750 32.750 33.170 -0.420 RESID 82 (G): N 113.000 113.000 113.686 -0.686 RESID 82 (G): C 174.600 174.600 174.120 0.480 RESID 82 (G): CA 46.870 46.870 44.558 2.312 RESID 82 (G): H 8.210 8.210 8.722 -0.512 RESID 83 (I): N 121.200 121.200 119.150 2.050 RESID 83 (I): HA 3.340 3.340 3.836 -0.496 RESID 83 (I): C 175.000 175.000 176.452 -1.452 RESID 83 (I): CA 64.710 64.710 62.303 2.407 RESID 83 (I): CB 37.490 37.490 37.741 -0.251 RESID 83 (I): H 8.350 8.350 8.080 0.270 RESID 84 (K): N 129.400 129.400 129.559 -0.159 RESID 84 (K): HA 4.490 4.490 4.302 0.188 RESID 84 (K): C 175.000 175.000 176.447 -1.447 RESID 84 (K): CA 56.070 56.070 57.155 -1.085 RESID 84 (K): CB 34.490 34.490 34.042 0.448 RESID 84 (K): H 9.160 9.160 8.850 0.310 RESID 85 (D): N 117.500 117.500 116.695 0.805 RESID 85 (D): HA 4.780 4.780 4.877 -0.097 RESID 85 (D): C 173.200 173.200 173.802 -0.602 RESID 85 (D): CA 53.090 53.090 54.014 -0.923 RESID 85 (D): CB 44.490 44.490 45.402 -0.912 RESID 85 (D): H 7.990 7.990 7.828 0.162 RESID 86 (V): N 119.400 119.400 121.564 -2.164 RESID 86 (V): HA 5.170 5.170 4.487 0.683 RESID 86 (V): C 172.500 172.500 174.920 -2.420 RESID 86 (V): CA 59.750 59.750 60.945 -1.195 RESID 86 (V): CB 35.160 35.160 34.266 0.894 RESID 86 (V): H 8.210 8.210 8.360 -0.150 RESID 87 (I): N 127.100 127.100 127.579 -0.479 RESID 87 (I): HA 4.210 4.210 4.511 -0.301 RESID 87 (I): C 173.600 173.600 174.387 -0.787 RESID 87 (I): CA 60.470 60.470 58.895 1.575 RESID 87 (I): CB 41.490 41.490 39.018 2.472 RESID 87 (I): H 9.190 9.190 8.791 0.399 RESID 88 (L): N 125.700 125.700 127.906 -2.206 RESID 88 (L): HA 5.040 5.040 4.682 0.358 RESID 88 (L): C 174.500 174.500 175.994 -1.494 RESID 88 (L): CA 52.940 52.940 54.089 -1.149 RESID 88 (L): CB 43.510 43.510 44.142 -0.632 RESID 88 (L): H 7.840 7.840 8.553 -0.713 RESID 89 (D): N 127.800 127.800 122.927 4.873 RESID 89 (D): HA 4.770 4.770 4.906 -0.136 RESID 89 (D): C 174.100 174.100 177.009 -2.909 RESID 89 (D): CA 52.620 52.620 52.321 0.299 RESID 89 (D): CB 44.070 44.070 44.328 -0.258 RESID 89 (D): H 8.280 8.280 8.506 -0.226 RESID 90 (E): N 122.400 122.400 123.564 -1.164 RESID 90 (E): HA 3.850 3.850 4.011 -0.161 RESID 90 (E): CA 58.830 58.830 59.266 -0.435 RESID 90 (E): CB 29.410 29.410 29.949 -0.539 RESID 90 (E): H 8.980 8.980 8.906 0.074 RESID 91 (N): HA 4.280 4.280 4.857 -0.578 RESID 91 (N): C 173.600 173.600 173.502 0.098 RESID 91 (N): CA 54.160 54.160 52.878 1.282 RESID 91 (N): CB 39.900 39.900 39.913 -0.014 RESID 92 (L): N 117.400 117.400 118.837 -1.437 RESID 92 (L): HA 5.030 5.030 4.708 0.322 RESID 92 (L): C 174.700 174.700 174.174 0.526 RESID 92 (L): CA 53.700 53.700 54.517 -0.817 RESID 92 (L): CB 47.250 47.250 47.052 0.198 RESID 92 (L): H 7.110 7.110 7.775 -0.665 RESID 93 (I): N 121.300 121.300 121.001 0.299 RESID 93 (I): HA 4.450 4.450 4.589 -0.139 RESID 93 (I): C 174.000 174.000 174.506 -0.506 RESID 93 (I): CA 60.970 60.970 60.758 0.212 RESID 93 (I): CB 40.630 40.630 40.720 -0.090 RESID 93 (I): H 8.450 8.450 8.394 0.056 RESID 94 (V): N 128.000 128.000 127.599 0.401 RESID 94 (V): HA 4.840 4.840 4.973 -0.133 RESID 94 (V): C 174.000 174.000 174.720 -0.720 RESID 94 (V): CA 61.100 61.100 60.845 0.255 RESID 94 (V): CB 32.120 32.120 34.038 -1.918 RESID 94 (V): H 8.970 8.970 8.522 0.448 RESID 95 (V): N 127.700 127.700 127.083 0.617 RESID 95 (V): HA 4.670 4.670 4.610 0.060 RESID 95 (V): C 173.300 173.300 174.708 -1.408 RESID 95 (V): CA 60.840 60.840 60.978 -0.138 RESID 95 (V): CB 34.240 34.240 34.992 -0.752 RESID 95 (V): H 9.420 9.420 8.631 0.789 RESID 96 (I): N 126.000 126.000 127.462 -1.462 RESID 96 (I): HA 5.220 5.220 5.070 0.150 RESID 96 (I): C 177.100 177.100 175.795 1.305 RESID 96 (I): CA 59.570 59.570 59.696 -0.126 RESID 96 (I): CB 40.750 40.750 40.333 0.417 RESID 96 (I): H 8.460 8.460 8.720 -0.260 RESID 97 (T): N 118.100 118.100 118.519 -0.419 RESID 97 (T): HA 5.250 5.250 4.882 0.368 RESID 97 (T): C 176.300 176.300 176.196 0.104 RESID 97 (T): CA 59.650 59.650 59.724 -0.074 RESID 97 (T): CB 71.890 71.890 71.230 0.660 RESID 97 (T): H 9.050 9.050 8.514 0.536 RESID 98 (E): N 120.100 120.100 122.465 -2.365 RESID 98 (E): HA 4.120 4.120 3.944 0.176 RESID 98 (E): C 176.200 176.200 178.020 -1.820 RESID 98 (E): CA 57.890 57.890 59.755 -1.865 RESID 98 (E): CB 29.530 29.530 29.417 0.113 RESID 98 (E): H 9.220 9.220 8.291 0.929 RESID 99 (E): HA 4.150 4.150 4.240 -0.090 RESID 99 (E): C 174.200 174.200 175.660 -1.460 RESID 99 (E): CA 58.210 58.210 56.115 2.095 RESID 99 (E): CB 29.870 29.870 28.652 1.218 RESID 100 (N): N 113.200 113.200 114.586 -1.386 RESID 100 (N): HA 4.110 4.110 4.358 -0.248 RESID 100 (N): C 173.700 173.700 173.424 0.276 RESID 100 (N): CA 54.400 54.400 54.431 -0.031 RESID 100 (N): CB 35.860 35.860 36.444 -0.584 RESID 100 (N): H 8.020 8.020 8.213 -0.193 RESID 101 (E): N 115.500 115.500 118.203 -2.703 RESID 101 (E): HA 5.150 5.150 4.782 0.368 RESID 101 (E): C 174.900 174.900 174.380 0.520 RESID 101 (E): CA 55.050 55.050 55.101 -0.051 RESID 101 (E): CB 31.400 31.400 33.157 -1.757 RESID 101 (E): H 7.230 7.230 7.400 -0.170 RESID 102 (V): N 122.700 122.700 124.524 -1.824 RESID 102 (V): HA 4.920 4.920 4.673 0.247 RESID 102 (V): C 173.700 173.700 174.374 -0.674 RESID 102 (V): CA 60.920 60.920 61.025 -0.105 RESID 102 (V): CB 33.810 33.810 32.949 0.862 RESID 102 (V): H 8.710 8.710 8.737 -0.027 RESID 103 (L): N 127.300 127.300 128.429 -1.129 RESID 103 (L): HA 4.300 4.300 4.728 -0.428 RESID 103 (L): C 174.500 174.500 175.388 -0.888 RESID 103 (L): CA 53.820 53.820 53.688 0.132 RESID 103 (L): H 9.140 9.140 8.543 0.597 RESID 104 (I): N 122.200 122.200 121.775 0.425 RESID 104 (I): HA 4.740 4.740 4.653 0.087 RESID 104 (I): C 173.600 173.600 174.591 -0.991 RESID 104 (I): CA 60.220 60.220 60.495 -0.275 RESID 104 (I): CB 39.150 39.150 39.375 -0.225 RESID 104 (I): H 8.470 8.470 8.459 0.011 RESID 105 (F): N 126.600 126.600 125.942 0.658 RESID 105 (F): HA 5.570 5.570 5.665 -0.095 RESID 105 (F): C 175.800 175.800 175.357 0.443 RESID 105 (F): CA 55.450 55.450 55.871 -0.421 RESID 105 (F): CB 43.670 43.670 42.459 1.211 RESID 105 (F): H 9.330 9.330 9.098 0.232 RESID 106 (N): N 116.000 116.000 118.582 -2.582 RESID 106 (N): HA 5.470 5.470 5.028 0.442 RESID 106 (N): C 176.700 176.700 177.069 -0.369 RESID 106 (N): CA 50.500 50.500 51.184 -0.684 RESID 106 (N): CB 38.600 38.600 39.475 -0.875 RESID 106 (N): H 7.710 7.710 8.217 -0.507 RESID 107 (Q): N 114.500 114.500 119.380 -4.880 RESID 107 (Q): HA 3.890 3.890 4.115 -0.225 RESID 107 (Q): C 173.700 173.700 176.267 -2.567 RESID 107 (Q): CA 57.510 57.510 58.745 -1.235 RESID 107 (Q): CB 27.090 27.090 28.595 -1.505 RESID 107 (Q): H 8.040 8.040 8.743 -0.703 RESID 108 (N): N 115.800 115.800 115.764 0.036 RESID 108 (N): HA 4.670 4.670 4.693 -0.023 RESID 108 (N): C 173.600 173.600 174.702 -1.102 RESID 108 (N): CA 52.090 52.090 52.781 -0.691 RESID 108 (N): CB 38.860 38.860 38.645 0.215 RESID 108 (N): H 7.440 7.440 7.717 -0.277 RESID 109 (L): N 115.200 115.200 117.157 -1.957 RESID 109 (L): HA 3.530 3.530 3.691 -0.161 RESID 109 (L): C 174.700 174.700 175.344 -0.644 RESID 109 (L): CA 55.770 55.770 56.111 -0.341 RESID 109 (L): CB 38.700 38.700 38.712 -0.011 RESID 109 (L): H 8.220 8.220 7.673 0.547 RESID 110 (E): N 117.600 117.600 119.254 -1.654 RESID 110 (E): HA 4.420 4.420 4.641 -0.221 RESID 110 (E): C 175.800 175.800 176.217 -0.417 RESID 110 (E): CA 55.180 55.180 55.121 0.059 RESID 110 (E): CB 28.820 28.820 31.636 -2.816 RESID 110 (E): H 7.550 7.550 8.222 -0.672 RESID 111 (E): N 125.900 125.900 123.809 2.091 RESID 111 (E): HA 3.830 3.830 4.020 -0.190 RESID 111 (E): C 175.400 175.400 176.044 -0.644 RESID 111 (E): CA 56.640 56.640 57.718 -1.078 RESID 111 (E): CB 30.620 30.620 29.656 0.964 RESID 111 (E): H 8.350 8.350 8.984 -0.634 RESID 112 (L): N 128.000 128.000 126.664 1.336 RESID 112 (L): HA 4.270 4.270 4.435 -0.165 RESID 112 (L): C 176.100 176.100 176.572 -0.472 RESID 112 (L): CA 55.030 55.030 55.630 -0.600 RESID 112 (L): CB 42.770 42.770 43.870 -1.100 RESID 112 (L): H 9.110 9.110 8.292 0.818 RESID 113 (Y): N 116.300 116.300 119.410 -3.110 RESID 113 (Y): HA 4.330 4.330 4.652 -0.322 RESID 113 (Y): C 171.700 171.700 172.846 -1.146 RESID 113 (Y): CA 57.960 57.960 57.558 0.402 RESID 113 (Y): CB 41.720 41.720 42.094 -0.374 RESID 113 (Y): H 7.250 7.250 7.486 -0.236 RESID 114 (R): N 126.200 126.200 123.976 2.224 RESID 114 (R): HA 5.020 5.020 5.074 -0.054 RESID 114 (R): C 173.500 173.500 174.062 -0.562 RESID 114 (R): CA 54.620 54.620 54.613 0.007 RESID 114 (R): CB 33.450 33.450 32.760 0.690 RESID 114 (R): H 6.560 6.560 7.753 -1.193 RESID 115 (G): N 111.300 111.300 110.284 1.016 RESID 115 (G): C 178.100 178.100 171.248 6.852 RESID 115 (G): CA 44.410 44.410 44.854 -0.444 RESID 115 (G): H 8.320 8.320 8.472 -0.152 RESID 116 (K): HA 4.770 4.770 4.555 0.215 RESID 116 (K): C 174.400 174.400 174.756 -0.356 RESID 116 (K): CA 55.190 55.190 55.193 -0.003 RESID 116 (K): CB 34.340 34.340 35.215 -0.875 RESID 117 (F): N 125.800 125.800 123.779 2.021 RESID 117 (F): HA 4.550 4.550 4.859 -0.309 RESID 117 (F): C 174.000 174.000 176.259 -2.259 RESID 117 (F): CA 56.850 56.850 56.970 -0.120 RESID 117 (F): CB 41.160 41.160 40.641 0.519 RESID 117 (F): H 8.090 8.090 8.599 -0.509 RESID 119 (N): HA 4.660 4.660 4.844 -0.184 RESID 119 (N): C 173.500 173.500 174.525 -1.025 RESID 119 (N): CA 52.480 52.480 52.658 -0.178 RESID 119 (N): CB 38.190 38.190 38.435 -0.245 RESID 120 (L): N 120.200 120.200 121.703 -1.503 RESID 120 (L): HA 3.830 3.830 3.999 -0.169 RESID 120 (L): C 175.000 175.000 175.706 -0.706 RESID 120 (L): CA 56.270 56.270 56.392 -0.122 RESID 120 (L): CB 42.770 42.770 41.923 0.847 RESID 120 (L): H 6.900 6.900 7.628 -0.728 RESID 121 (N): N 124.200 124.200 124.418 -0.218 RESID 121 (N): HA 4.890 4.890 4.915 -0.025 RESID 121 (N): C 174.300 174.300 175.088 -0.788 RESID 121 (N): CA 53.880 53.880 54.642 -0.762 RESID 121 (N): CB 40.440 40.440 40.673 -0.234 RESID 121 (N): H 8.900 8.900 8.585 0.315 RESID 122 (K): N 115.100 115.100 119.824 -4.724 RESID 122 (K): HA 4.470 4.470 4.605 -0.135 RESID 122 (K): C 172.500 172.500 174.230 -1.730 RESID 122 (K): CA 55.700 55.700 55.523 0.178 RESID 122 (K): CB 35.660 35.660 36.282 -0.622 RESID 122 (K): H 7.410 7.410 7.777 -0.367 RESID 123 (V): N 121.500 121.500 121.911 -0.411 RESID 123 (V): HA 4.820 4.820 4.491 0.329 RESID 123 (V): C 173.400 173.400 174.793 -1.393 RESID 123 (V): CA 60.690 60.690 61.253 -0.563 RESID 123 (V): CB 34.150 34.150 33.029 1.121 RESID 123 (V): H 7.730 7.730 8.435 -0.705 RESID 124 (L): N 126.600 126.600 130.046 -3.446 RESID 124 (L): HA 4.720 4.720 4.912 -0.192 RESID 124 (L): C 174.200 174.200 174.376 -0.176 RESID 124 (L): CA 53.380 53.380 54.306 -0.925 RESID 124 (L): CB 45.110 45.110 45.974 -0.864 RESID 124 (L): H 9.060 9.060 8.405 0.655 RESID 125 (V): N 120.300 120.300 123.889 -3.589 RESID 125 (V): HA 4.670 4.670 4.584 0.086 RESID 125 (V): C 174.700 174.700 174.314 0.386 RESID 125 (V): CA 60.290 60.290 60.253 0.037 RESID 125 (V): CB 34.250 34.250 33.985 0.265 RESID 125 (V): H 8.030 8.030 8.411 -0.381 RESID 126 (R): N 127.100 127.100 127.034 0.066 RESID 126 (R): HA 4.470 4.470 4.965 -0.495 RESID 126 (R): C 174.400 174.400 175.734 -1.334 RESID 126 (R): CA 55.830 55.830 53.308 2.522 RESID 126 (R): CB 31.300 31.300 32.534 -1.234 RESID 126 (R): H 8.630 8.630 8.483 0.147 RESID 127 (N): HA 4.290 4.290 4.352 -0.062 RESID 127 (N): C 172.600 172.600 175.295 -2.695 RESID 127 (N): CA 56.060 56.060 56.315 -0.255 RESID 127 (N): CB 36.950 36.950 37.420 -0.471 RESID 128 (D): N 117.600 117.600 121.194 -3.594 RESID 128 (D): HA 4.450 4.450 4.714 -0.264 RESID 128 (D): C 174.000 174.000 175.714 -1.714 RESID 128 (D): CA 53.520 53.520 54.004 -0.484 RESID 128 (D): CB 39.810 39.810 42.142 -2.332 RESID 128 (D): H 8.560 8.560 8.351 0.209 RESID 129 (L): N 121.500 121.500 120.132 1.368 RESID 129 (L): HA 5.070 5.070 4.670 0.400 RESID 129 (L): C 174.800 174.800 174.491 0.309 RESID 129 (L): CA 53.800 53.800 54.225 -0.425 RESID 129 (L): CB 45.120 45.120 44.982 0.138 RESID 129 (L): H 7.730 7.730 7.836 -0.106 RESID 130 (V): N 120.600 120.600 121.795 -1.195 RESID 130 (V): HA 4.710 4.710 4.645 0.065 RESID 130 (V): C 173.500 173.500 173.441 0.059 RESID 130 (V): CA 60.520 60.520 60.323 0.197 RESID 130 (V): CB 33.750 33.750 36.005 -2.255 RESID 130 (V): H 8.410 8.410 8.039 0.371 RESID 131 (V): HA 4.600 4.600 4.701 -0.101 RESID 131 (V): CA 60.590 60.590 60.857 -0.267 RESID 131 (V): CB 33.860 33.860 35.827 -1.967 RESID 132 (I): HA 4.300 4.300 4.433 -0.133 RESID 132 (I): C 174.900 174.900 174.279 0.621 RESID 132 (I): CA 60.480 60.480 60.080 0.400 RESID 132 (I): CB 40.050 40.050 40.915 -0.865 RESID 133 (I): N 126.200 126.200 126.635 -0.435 RESID 133 (I): HA 4.670 4.670 4.416 0.254 RESID 133 (I): C 174.200 174.200 174.083 0.117 RESID 133 (I): CA 59.930 59.930 58.581 1.349 RESID 133 (I): CB 39.120 39.120 37.874 1.246 RESID 133 (I): H 8.490 8.490 8.632 -0.142 RESID 134 (D): N 130.100 130.100 125.532 4.568 RESID 134 (D): HA 4.950 4.950 5.238 -0.288 RESID 134 (D): C 174.600 174.600 176.638 -2.038 RESID 134 (D): CA 52.390 52.390 51.999 0.391 RESID 134 (D): CB 43.370 43.370 43.861 -0.491 RESID 134 (D): H 8.360 8.360 8.159 0.201 RESID 135 (E): N 118.000 118.000 121.158 -3.158 RESID 135 (E): HA 4.210 4.210 3.927 0.283 RESID 135 (E): C 176.200 176.200 177.383 -1.183 RESID 135 (E): CA 58.750 58.750 59.145 -0.395 RESID 135 (E): CB 30.290 30.290 29.721 0.569 RESID 135 (E): H 7.840 7.840 8.430 -0.590 RESID 136 (Q): N 115.200 115.200 115.719 -0.519 RESID 136 (Q): HA 4.870 4.870 4.257 0.613 RESID 136 (Q): C 174.900 174.900 175.756 -0.856 RESID 136 (Q): CA 55.500 55.500 56.892 -1.393 RESID 136 (Q): CB 30.930 30.930 30.043 0.887 RESID 136 (Q): H 8.860 8.860 8.297 0.563 RESID 137 (K): N 118.100 118.100 115.101 2.999 RESID 137 (K): HA 4.910 4.910 4.496 0.414 RESID 137 (K): C 172.400 172.400 173.683 -1.283 RESID 137 (K): CA 55.900 55.900 55.260 0.640 RESID 137 (K): CB 35.540 35.540 34.816 0.724 RESID 137 (K): H 8.260 8.260 8.041 0.219 RESID 138 (L): N 123.500 123.500 121.824 1.676 RESID 138 (L): HA 4.860 4.860 4.724 0.136 RESID 138 (L): C 174.400 174.400 175.965 -1.565 RESID 138 (L): CA 53.510 53.510 53.755 -0.245 RESID 138 (L): CB 44.960 44.960 44.586 0.374 RESID 138 (L): H 8.410 8.410 8.433 -0.023 RESID 139 (T): N 123.600 123.600 123.023 0.577 RESID 139 (T): HA 4.830 4.830 4.644 0.186 RESID 139 (T): C 171.400 171.400 172.514 -1.114 RESID 139 (T): CA 62.240 62.240 61.874 0.366 RESID 139 (T): CB 70.120 70.120 70.053 0.067 RESID 139 (T): H 8.820 8.820 8.350 0.470 RESID 140 (L): N 130.500 130.500 128.938 1.562 RESID 140 (L): HA 5.030 5.030 4.591 0.439 RESID 140 (L): C 173.700 173.700 175.297 -1.597 RESID 140 (L): CA 53.380 53.380 54.186 -0.806 RESID 140 (L): CB 44.890 44.890 43.778 1.112 RESID 140 (L): H 9.250 9.250 8.656 0.594 RESID 141 (I): N 127.300 127.300 127.214 0.086 RESID 141 (I): HA 4.660 4.660 4.315 0.345 RESID 141 (I): C 174.200 174.200 173.963 0.237 RESID 141 (I): CA 59.510 59.510 60.400 -0.890 RESID 141 (I): CB 38.850 38.850 39.921 -1.071 RESID 141 (I): H 9.140 9.140 8.380 0.760 RESID 142 (R): N 126.500 126.500 128.206 -1.706 RESID 142 (R): HA 4.880 4.880 4.576 0.304 RESID 142 (R): C 175.100 175.100 175.653 -0.553 RESID 142 (R): CA 54.540 54.540 55.339 -0.799 RESID 142 (R): CB 31.500 31.500 32.282 -0.782 RESID 142 (R): H 8.550 8.550 8.696 -0.146 N HA C CA CB H RESID -1 (V): -1.485 -0.213 0.154 0.972 -2.170 -0.486 RESID 0 (I): 0.283 -0.365 0.136 0.242 0.452 0.053 RESID 1 (M): 0.444 -0.177 -0.469 -0.801 -0.956 0.028 RESID 2 (S): -0.967 -0.096 0.748 0.297 -1.076 -0.282 RESID 3 (E): 0.375 -0.164 -1.131 -0.182 -0.675 0.763 RESID 4 (L): 0.195 -0.169 -0.477 -0.884 0.026 0.423 RESID 5 (K): -1.805 0.322 0.331 -0.078 0.106 0.508 RESID 6 (L): -1.435 0.300 -0.632 -0.456 1.579 0.480 RESID 7 (K): 0.791 0.565 ----- -0.388 0.811 0.602 RESID 8 (P): ----- -0.972 ----- -0.251 -2.251 ----- RESID 9 (L): -0.581 -0.154 ----- 0.809 -1.313 0.286 RESID 10 (P): ----- 0.057 ----- 0.585 -0.856 ----- RESID 11 (K): -2.879 -0.329 -0.316 0.035 -0.618 -0.255 RESID 12 (V): -1.698 -0.081 -1.014 -1.256 0.097 -0.410 RESID 13 (E): 0.497 -0.137 -0.038 -0.650 -0.278 -0.274 RESID 14 (L): -1.077 0.014 ----- -0.387 0.116 0.167 RESID 15 (P): ----- 0.167 ----- -0.668 -0.283 ----- RESID 16 (P): ----- 0.162 ----- -0.632 -0.037 ----- RESID 17 (D): 0.556 0.060 0.018 -0.470 0.166 -0.201 RESID 18 (F): -2.489 0.026 0.087 -0.721 -0.195 0.144 RESID 19 (V): -1.689 -0.250 -1.445 -0.411 0.302 -0.016 RESID 20 (D): -0.687 -0.053 -0.633 -0.438 0.415 -0.276 RESID 21 (V): -0.499 -0.099 0.241 -0.699 -0.032 -0.198 RESID 22 (I): -0.662 -0.315 -1.419 1.433 1.246 0.109 RESID 23 (R): -2.132 -0.544 -0.808 0.623 -0.010 0.144 RESID 24 (I): -2.232 -0.065 0.956 -0.416 0.163 -0.345 RESID 25 (K): 1.082 0.059 0.456 -1.287 -0.839 0.384 RESID 26 (L): -0.945 0.018 -1.200 -1.561 0.443 0.109 RESID 27 (Q): 1.698 -0.318 0.348 0.938 -0.350 -0.327 RESID 28 (G): -0.452 ----- -0.262 0.387 ----- 0.185 RESID 29 (K): -0.437 -0.194 0.137 0.235 -1.147 0.505 RESID 30 (T): 0.946 0.235 0.645 0.519 -0.537 0.122 RESID 31 (V): 1.131 -0.040 -0.785 -0.373 0.986 0.281 RESID 32 (R): -0.784 -0.047 0.330 -0.794 -0.596 -0.447 RESID 33 (T): 1.688 -0.462 -0.940 0.940 0.865 -0.118 RESID 34 (G): 1.641 ----- -0.038 0.257 ----- 0.505 RESID 35 (D): -0.748 -0.232 -0.783 -0.011 -0.283 0.199 RESID 36 (V): -0.650 0.223 0.621 0.457 -0.911 0.074 RESID 37 (I): -3.048 0.104 -0.441 -1.417 0.126 0.502 RESID 38 (G): -0.452 ----- -0.658 0.257 ----- 0.250 RESID 39 (I): -0.969 -0.021 -0.786 -0.883 -0.769 0.714 RESID 40 (S): -0.461 0.070 0.204 -0.167 -0.238 -0.143 RESID 41 (I): -1.176 -0.139 -0.653 0.794 1.163 0.317 RESID 42 (L): -0.574 -0.071 0.061 0.142 -0.768 0.181 RESID 43 (G): -1.255 ----- 0.198 0.048 ----- -0.456 RESID 44 (K): 0.966 0.000 -0.066 -0.902 -0.992 0.134 RESID 45 (E): -3.519 -0.208 0.427 0.395 -0.473 -0.213 RESID 46 (V): 2.715 -0.247 1.026 1.595 0.180 0.534 RESID 47 (K): -3.270 0.471 0.002 -0.011 0.987 -0.581 RESID 48 (F): -5.438 -0.253 -0.953 0.229 1.481 0.599 RESID 49 (K): -1.205 -0.116 0.613 -0.438 -0.903 0.578 RESID 50 (V): -0.478 0.191 -0.709 -1.510 -1.556 1.063 RESID 51 (V): 4.110 -0.211 0.101 -0.088 -0.143 0.140 RESID 52 (Q): 0.163 -0.272 -1.168 1.567 -1.171 -0.005 RESID 53 (A): 6.529 -0.093 -0.639 0.195 -2.309 -0.245 RESID 54 (Y): 0.345 -0.466 ----- -1.336 -0.917 0.298 RESID 55 (P): ----- -0.155 ----- 1.083 1.218 ----- RESID 56 (S): -7.812 -0.128 ----- -1.779 0.326 -0.690 RESID 57 (P): ----- 0.484 ----- 0.131 2.608 ----- RESID 58 (L): -2.762 -0.247 -0.822 -0.066 -1.128 0.585 RESID 59 (R): -0.588 0.417 0.123 -1.074 -0.902 -0.431 RESID 60 (V): -0.213 -0.629 0.645 1.839 -2.064 0.172 RESID 61 (E): 0.194 0.283 0.493 -0.345 -0.026 0.849 RESID 62 (D): -0.351 -0.176 0.252 0.587 -0.210 -0.058 RESID 63 (R): -4.018 -0.032 0.178 -1.234 -0.552 -0.425 RESID 64 (T): 4.202 -0.312 -0.415 0.182 0.031 0.099 RESID 65 (K): 3.494 -0.233 -0.657 0.339 -0.656 0.387 RESID 66 (I): 2.953 -0.018 -1.500 -0.377 -1.916 -0.157 RESID 67 (T): 0.778 -0.229 0.146 -0.424 0.068 0.471 RESID 68 (L): -0.223 0.084 0.455 -0.353 -1.269 0.305 RESID 69 (V): -3.753 0.056 ----- -0.915 0.487 0.309 RESID 70 (T): -7.126 0.047 ----- -0.689 -0.127 -0.174 RESID 72 (P): ----- -0.500 ----- 0.422 1.845 ----- RESID 73 (V): 1.685 0.001 -0.150 -0.037 -1.826 -0.154 RESID 74 (D): 2.034 0.014 -1.583 -0.179 1.649 -0.061 RESID 75 (V): -0.879 0.339 -0.524 -0.039 0.565 -0.638 RESID 76 (L): 2.960 0.048 -1.637 -0.653 1.332 0.792 RESID 77 (E): -3.711 0.805 -0.116 -1.698 2.307 -0.520 RESID 78 (A): -0.629 0.160 -1.493 -0.816 0.650 0.623 RESID 79 (K): ----- 0.096 -0.906 0.102 -1.310 ----- RESID 80 (I): 3.462 -0.200 -2.306 -0.447 1.804 -1.031 RESID 81 (K): ----- -0.186 ----- 0.013 -0.420 ----- RESID 82 (G): -0.686 ----- 0.480 2.312 ----- -0.512 RESID 83 (I): 2.050 -0.496 -1.452 2.407 -0.251 0.270 RESID 84 (K): -0.159 0.188 -1.447 -1.085 0.448 0.310 RESID 85 (D): 0.805 -0.097 -0.602 -0.923 -0.912 0.162 RESID 86 (V): -2.164 0.683 -2.420 -1.195 0.894 -0.150 RESID 87 (I): -0.479 -0.301 -0.787 1.575 2.472 0.399 RESID 88 (L): -2.206 0.358 -1.494 -1.149 -0.632 -0.713 RESID 89 (D): 4.873 -0.136 -2.909 0.299 -0.258 -0.226 RESID 90 (E): -1.164 -0.161 ----- -0.435 -0.539 0.074 RESID 91 (N): ----- -0.578 0.098 1.282 -0.014 ----- RESID 92 (L): -1.437 0.322 0.526 -0.817 0.198 -0.665 RESID 93 (I): 0.299 -0.139 -0.506 0.212 -0.090 0.056 RESID 94 (V): 0.401 -0.133 -0.720 0.255 -1.918 0.448 RESID 95 (V): 0.617 0.060 -1.408 -0.138 -0.752 0.789 RESID 96 (I): -1.462 0.150 1.305 -0.126 0.417 -0.260 RESID 97 (T): -0.419 0.368 0.104 -0.074 0.660 0.536 RESID 98 (E): -2.365 0.176 -1.820 -1.865 0.113 0.929 RESID 99 (E): ----- -0.090 -1.460 2.095 1.218 ----- RESID 100 (N): -1.386 -0.248 0.276 -0.031 -0.584 -0.193 RESID 101 (E): -2.703 0.368 0.520 -0.051 -1.757 -0.170 RESID 102 (V): -1.824 0.247 -0.674 -0.105 0.862 -0.027 RESID 103 (L): -1.129 -0.428 -0.888 0.132 ----- 0.597 RESID 104 (I): 0.425 0.087 -0.991 -0.275 -0.225 0.011 RESID 105 (F): 0.658 -0.095 0.443 -0.421 1.211 0.232 RESID 106 (N): -2.582 0.442 -0.369 -0.684 -0.875 -0.507 RESID 107 (Q): -4.880 -0.225 -2.567 -1.235 -1.505 -0.703 RESID 108 (N): 0.036 -0.023 -1.102 -0.691 0.215 -0.277 RESID 109 (L): -1.957 -0.161 -0.644 -0.341 -0.011 0.547 RESID 110 (E): -1.654 -0.221 -0.417 0.059 -2.816 -0.672 RESID 111 (E): 2.091 -0.190 -0.644 -1.078 0.964 -0.634 RESID 112 (L): 1.336 -0.165 -0.472 -0.600 -1.100 0.818 RESID 113 (Y): -3.110 -0.322 -1.146 0.402 -0.374 -0.236 RESID 114 (R): 2.224 -0.054 -0.562 0.007 0.690 -1.193 RESID 115 (G): 1.016 ----- 6.852 -0.444 ----- -0.152 RESID 116 (K): ----- 0.215 -0.356 -0.003 -0.875 ----- RESID 117 (F): 2.021 -0.309 -2.259 -0.120 0.519 -0.509 RESID 119 (N): ----- -0.184 -1.025 -0.178 -0.245 ----- RESID 120 (L): -1.503 -0.169 -0.706 -0.122 0.847 -0.728 RESID 121 (N): -0.218 -0.025 -0.788 -0.762 -0.234 0.315 RESID 122 (K): -4.724 -0.135 -1.730 0.178 -0.622 -0.367 RESID 123 (V): -0.411 0.329 -1.393 -0.563 1.121 -0.705 RESID 124 (L): -3.446 -0.192 -0.176 -0.925 -0.864 0.655 RESID 125 (V): -3.589 0.086 0.386 0.037 0.265 -0.381 RESID 126 (R): 0.066 -0.495 -1.334 2.522 -1.234 0.147 RESID 127 (N): ----- -0.062 -2.695 -0.255 -0.471 ----- RESID 128 (D): -3.594 -0.264 -1.714 -0.484 -2.332 0.209 RESID 129 (L): 1.368 0.400 0.309 -0.425 0.138 -0.106 RESID 130 (V): -1.195 0.065 0.059 0.197 -2.255 0.371 RESID 131 (V): ----- -0.101 ----- -0.267 -1.967 ----- RESID 132 (I): ----- -0.133 0.621 0.400 -0.865 ----- RESID 133 (I): -0.435 0.254 0.117 1.349 1.246 -0.142 RESID 134 (D): 4.568 -0.288 -2.038 0.391 -0.491 0.201 RESID 135 (E): -3.158 0.283 -1.183 -0.395 0.569 -0.590 RESID 136 (Q): -0.519 0.613 -0.856 -1.393 0.887 0.563 RESID 137 (K): 2.999 0.414 -1.283 0.640 0.724 0.219 RESID 138 (L): 1.676 0.136 -1.565 -0.245 0.374 -0.023 RESID 139 (T): 0.577 0.186 -1.114 0.366 0.067 0.470 RESID 140 (L): 1.562 0.439 -1.597 -0.806 1.112 0.594 RESID 141 (I): 0.086 0.345 0.237 -0.890 -1.071 0.760 RESID 142 (R): -1.706 0.304 -0.553 -0.799 -0.782 -0.146 DATA CS_STAT_INFO N RMS: 2.294 ppm Count: 127 Average Difference: 0.467 +/- 2.255 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 150 Average Difference: 0.024 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 1.174 ppm Count: 125 Average Difference: 0.480 +/- 1.075 ppm DATA CS_STAT_INFO CA RMS: 0.833 ppm Count: 143 Average Difference: 0.126 +/- 0.826 ppm DATA CS_STAT_INFO CB RMS: 1.054 ppm Count: 135 Average Difference: 0.164 +/- 1.045 ppm DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 127 Average Difference: -0.050 +/- 0.449 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID -2 (G): N 110.000 110.000 109.621 0.379 RESID -2 (G): CA 45.150 45.150 44.981 0.169 RESID -2 (G): H 8.390 8.390 8.294 0.096 RESID -1 (V): N 119.730 119.730 124.378 -4.648 RESID -1 (V): HA 4.040 4.040 4.222 -0.182 RESID -1 (V): C 175.880 175.880 175.807 0.073 RESID -1 (V): CA 62.110 62.110 61.910 0.200 RESID -1 (V): CB 32.760 32.760 32.364 0.396 RESID -1 (V): H 7.870 7.870 8.203 -0.333 RESID 0 (I): N 125.570 125.570 127.541 -1.971 RESID 0 (I): HA 4.090 4.090 4.521 -0.431 RESID 0 (I): C 175.850 175.850 175.050 0.800 RESID 0 (I): CA 60.800 60.800 61.050 -0.249 RESID 0 (I): CB 38.470 38.470 39.192 -0.722 RESID 0 (I): H 8.230 8.230 8.445 -0.215 RESID 1 (M): N 125.930 125.930 124.863 1.067 RESID 1 (M): HA 4.540 4.540 4.859 -0.319 RESID 1 (M): C 174.830 174.830 174.634 0.196 RESID 1 (M): CA 54.790 54.790 54.652 0.138 RESID 1 (M): CB 32.640 32.640 35.382 -2.742 RESID 1 (M): H 8.370 8.370 8.306 0.064 RESID 2 (S): N 116.400 116.400 116.041 0.359 RESID 2 (S): HA 5.030 5.030 5.060 -0.030 RESID 2 (S): C 174.330 174.330 173.528 0.802 RESID 2 (S): CA 57.320 57.320 57.233 0.087 RESID 2 (S): CB 64.790 64.790 65.875 -1.085 RESID 2 (S): H 7.990 7.990 8.336 -0.346 RESID 3 (E): N 123.670 123.670 124.636 -0.966 RESID 3 (E): HA 5.250 5.250 5.361 -0.111 RESID 3 (E): C 172.980 172.980 173.767 -0.787 RESID 3 (E): CA 55.390 55.390 55.478 -0.088 RESID 3 (E): CB 33.910 33.910 34.365 -0.455 RESID 3 (E): H 9.430 9.430 8.633 0.797 RESID 4 (L): N 125.350 125.350 126.526 -1.176 RESID 4 (L): HA 4.870 4.870 4.930 -0.060 RESID 4 (L): C 174.000 174.000 174.446 -0.446 RESID 4 (L): CA 53.020 53.020 53.677 -0.657 RESID 4 (L): CB 46.040 46.040 45.797 0.243 RESID 4 (L): H 8.930 8.930 8.554 0.376 RESID 5 (K): N 124.640 124.640 125.798 -1.158 RESID 5 (K): HA 5.360 5.360 4.958 0.402 RESID 5 (K): C 175.660 175.660 175.267 0.393 RESID 5 (K): CA 54.940 54.940 55.321 -0.381 RESID 5 (K): CB 34.280 34.280 34.383 -0.103 RESID 5 (K): H 8.840 8.840 8.418 0.422 RESID 6 (L): N 123.460 123.460 124.748 -1.288 RESID 6 (L): HA 5.430 5.430 5.199 0.231 RESID 6 (L): C 174.630 174.630 175.122 -0.492 RESID 6 (L): CA 52.900 52.900 53.511 -0.611 RESID 6 (L): CB 46.910 46.910 46.400 0.510 RESID 6 (L): H 8.820 8.820 8.429 0.391 RESID 7 (K): N 122.230 122.230 120.939 1.291 RESID 7 (K): HA 5.490 5.490 5.075 0.415 RESID 7 (K): CA 52.270 52.270 52.995 -0.725 RESID 7 (K): CB 37.500 37.500 37.034 0.466 RESID 7 (K): H 9.110 9.110 8.411 0.699 RESID 8 (P): HA 4.100 4.100 4.540 -0.440 RESID 8 (P): CA 62.440 62.440 62.435 0.005 RESID 8 (P): CB 30.640 30.640 32.741 -2.101 RESID 9 (L): N 123.250 123.250 122.153 1.097 RESID 9 (L): HA 4.320 4.320 4.399 -0.079 RESID 9 (L): CA 57.680 57.680 56.641 1.039 RESID 9 (L): CB 38.760 38.760 40.300 -1.540 RESID 9 (L): H 8.490 8.490 7.909 0.581 RESID 10 (P): HA 4.530 4.530 4.489 0.041 RESID 10 (P): CA 62.880 62.880 62.019 0.861 RESID 10 (P): CB 31.420 31.420 32.240 -0.820 RESID 11 (K): N 119.160 119.160 121.798 -2.638 RESID 11 (K): HA 4.110 4.110 4.301 -0.191 RESID 11 (K): C 175.680 175.680 175.802 -0.122 RESID 11 (K): CA 56.210 56.210 56.260 -0.050 RESID 11 (K): CB 30.660 30.660 32.333 -1.673 RESID 11 (K): H 8.180 8.180 8.331 -0.151 RESID 12 (V): N 121.820 121.820 123.086 -1.266 RESID 12 (V): HA 4.280 4.280 4.277 0.003 RESID 12 (V): C 173.690 173.690 174.415 -0.725 RESID 12 (V): CA 59.830 59.830 61.075 -1.244 RESID 12 (V): CB 34.550 34.550 34.411 0.139 RESID 12 (V): H 7.530 7.530 8.300 -0.770 RESID 13 (E): N 125.610 125.610 126.661 -1.051 RESID 13 (E): HA 4.330 4.330 4.431 -0.101 RESID 13 (E): C 175.390 175.390 175.789 -0.399 RESID 13 (E): CA 55.220 55.220 55.810 -0.590 RESID 13 (E): CB 29.970 29.970 30.257 -0.287 RESID 13 (E): H 8.270 8.270 8.398 -0.128 RESID 14 (L): N 125.880 125.880 127.812 -1.932 RESID 14 (L): HA 4.520 4.520 4.551 -0.031 RESID 14 (L): CA 51.660 51.660 52.304 -0.644 RESID 14 (L): CB 41.750 41.750 42.039 -0.289 RESID 14 (L): H 8.480 8.480 8.363 0.117 RESID 15 (P): HA 4.760 4.760 4.630 0.130 RESID 15 (P): CA 61.330 61.330 61.880 -0.550 RESID 15 (P): CB 31.060 31.060 31.329 -0.269 RESID 16 (P): HA 4.390 4.390 4.268 0.122 RESID 16 (P): CA 64.550 64.550 65.047 -0.497 RESID 16 (P): CB 31.770 31.770 31.813 -0.043 RESID 17 (D): N 115.820 115.820 115.199 0.621 RESID 17 (D): HA 4.620 4.620 4.605 0.015 RESID 17 (D): C 177.100 177.100 177.009 0.091 RESID 17 (D): CA 53.890 53.890 53.983 -0.093 RESID 17 (D): CB 39.120 39.120 39.215 -0.095 RESID 17 (D): H 8.560 8.560 8.658 -0.098 RESID 18 (F): N 119.610 119.610 121.903 -2.293 RESID 18 (F): HA 4.180 4.180 4.130 0.050 RESID 18 (F): C 176.740 176.740 176.598 0.142 RESID 18 (F): CA 61.020 61.020 61.969 -0.949 RESID 18 (F): CB 39.230 39.230 39.307 -0.077 RESID 18 (F): H 7.940 7.940 7.727 0.213 RESID 19 (V): N 116.370 116.370 118.289 -1.919 RESID 19 (V): HA 3.350 3.350 3.551 -0.201 RESID 19 (V): C 176.400 176.400 177.523 -1.123 RESID 19 (V): CA 66.510 66.510 67.189 -0.679 RESID 19 (V): CB 31.020 31.020 31.333 -0.313 RESID 19 (V): H 8.010 8.010 8.267 -0.257 RESID 20 (D): N 119.190 119.190 119.769 -0.579 RESID 20 (D): HA 4.310 4.310 4.339 -0.029 RESID 20 (D): C 178.360 178.360 178.832 -0.472 RESID 20 (D): CA 57.110 57.110 57.635 -0.525 RESID 20 (D): CB 40.450 40.450 40.180 0.270 RESID 20 (D): H 7.420 7.420 7.519 -0.099 RESID 21 (V): N 119.830 119.830 120.105 -0.275 RESID 21 (V): HA 3.510 3.510 3.508 0.002 RESID 21 (V): C 178.100 178.100 177.753 0.347 RESID 21 (V): CA 65.570 65.570 66.235 -0.665 RESID 21 (V): CB 31.410 31.410 31.500 -0.090 RESID 21 (V): H 7.190 7.190 7.273 -0.083 RESID 22 (I): N 118.490 118.490 119.086 -0.596 RESID 22 (I): HA 3.170 3.170 3.427 -0.257 RESID 22 (I): C 176.660 176.660 177.976 -1.316 RESID 22 (I): CA 65.220 65.220 63.559 1.661 RESID 22 (I): CB 37.500 37.500 36.157 1.343 RESID 22 (I): H 7.660 7.660 7.433 0.227 RESID 23 (R): N 118.260 118.260 120.294 -2.034 RESID 23 (R): HA 3.380 3.380 3.913 -0.533 RESID 23 (R): C 178.060 178.060 178.867 -0.807 RESID 23 (R): CA 60.570 60.570 59.901 0.669 RESID 23 (R): CB 30.070 30.070 30.105 -0.035 RESID 23 (R): H 7.830 7.830 7.598 0.232 RESID 24 (I): N 116.750 116.750 119.133 -2.383 RESID 24 (I): HA 3.720 3.720 3.684 0.036 RESID 24 (I): C 179.090 179.090 178.222 0.868 RESID 24 (I): CA 64.060 64.060 64.439 -0.379 RESID 24 (I): CB 38.030 38.030 37.772 0.258 RESID 24 (I): H 7.350 7.350 7.669 -0.319 RESID 25 (K): N 118.700 118.700 117.909 0.791 RESID 25 (K): HA 4.090 4.090 3.950 0.140 RESID 25 (K): C 178.560 178.560 178.047 0.513 RESID 25 (K): CA 57.650 57.650 59.166 -1.516 RESID 25 (K): CB 32.090 32.090 32.822 -0.732 RESID 25 (K): H 7.880 7.880 7.534 0.346 RESID 26 (L): N 116.380 116.380 117.100 -0.720 RESID 26 (L): HA 4.230 4.230 4.126 0.104 RESID 26 (L): C 175.880 175.880 177.377 -1.497 RESID 26 (L): CA 54.090 54.090 55.833 -1.743 RESID 26 (L): CB 43.310 43.310 42.788 0.522 RESID 26 (L): H 7.860 7.860 7.656 0.204 RESID 27 (Q): N 119.210 119.210 117.113 2.097 RESID 27 (Q): HA 3.530 3.530 3.830 -0.300 RESID 27 (Q): C 177.480 177.480 177.146 0.334 RESID 27 (Q): CA 58.370 58.370 57.380 0.989 RESID 27 (Q): CB 28.300 28.300 28.760 -0.460 RESID 27 (Q): H 7.190 7.190 7.614 -0.424 RESID 28 (G): N 113.490 113.490 113.346 0.144 RESID 28 (G): C 174.070 174.070 174.206 -0.136 RESID 28 (G): CA 45.280 45.280 45.068 0.212 RESID 28 (G): H 8.940 8.940 8.851 0.089 RESID 29 (K): N 122.060 122.060 122.473 -0.413 RESID 29 (K): HA 4.400 4.400 4.630 -0.230 RESID 29 (K): C 175.560 175.560 175.653 -0.093 RESID 29 (K): CA 55.660 55.660 55.100 0.560 RESID 29 (K): CB 32.870 32.870 34.090 -1.220 RESID 29 (K): H 8.350 8.350 7.812 0.538 RESID 30 (T): N 118.150 118.150 117.375 0.775 RESID 30 (T): HA 5.330 5.330 5.089 0.241 RESID 30 (T): C 174.860 174.860 174.060 0.800 RESID 30 (T): CA 62.040 62.040 61.399 0.641 RESID 30 (T): CB 69.420 69.420 70.128 -0.708 RESID 30 (T): H 8.410 8.410 8.306 0.104 RESID 31 (V): N 122.510 122.510 119.409 3.101 RESID 31 (V): HA 4.570 4.570 4.593 -0.023 RESID 31 (V): C 172.970 172.970 173.619 -0.649 RESID 31 (V): CA 59.450 59.450 59.456 -0.006 RESID 31 (V): CB 35.880 35.880 34.498 1.382 RESID 31 (V): H 9.140 9.140 8.863 0.277 RESID 32 (R): N 120.640 120.640 120.418 0.222 RESID 32 (R): HA 4.750 4.750 4.788 -0.038 RESID 32 (R): C 175.650 175.650 175.426 0.224 RESID 32 (R): CA 53.650 53.650 54.480 -0.830 RESID 32 (R): CB 33.870 33.870 34.218 -0.348 RESID 32 (R): H 8.420 8.420 8.778 -0.358 RESID 33 (T): N 118.590 118.590 117.165 1.425 RESID 33 (T): HA 3.410 3.410 3.893 -0.483 RESID 33 (T): C 175.020 175.020 175.955 -0.935 RESID 33 (T): CA 65.660 65.660 64.752 0.908 RESID 33 (T): CB 69.400 69.400 68.605 0.795 RESID 33 (T): H 8.370 8.370 8.505 -0.135 RESID 34 (G): N 117.350 117.350 115.730 1.620 RESID 34 (G): C 174.350 174.350 174.390 -0.040 RESID 34 (G): CA 45.000 45.000 44.880 0.120 RESID 34 (G): H 9.090 9.090 8.483 0.607 RESID 35 (D): N 122.240 122.240 123.417 -1.177 RESID 35 (D): HA 4.470 4.470 4.651 -0.181 RESID 35 (D): C 174.570 174.570 175.158 -0.588 RESID 35 (D): CA 55.570 55.570 55.228 0.342 RESID 35 (D): CB 41.680 41.680 41.882 -0.202 RESID 35 (D): H 8.010 8.010 7.772 0.238 RESID 36 (V): N 119.860 119.860 121.111 -1.251 RESID 36 (V): HA 4.950 4.950 4.702 0.248 RESID 36 (V): C 176.330 176.330 175.930 0.400 RESID 36 (V): CA 61.710 61.710 61.546 0.164 RESID 36 (V): CB 32.900 32.900 33.651 -0.751 RESID 36 (V): H 8.330 8.330 8.391 -0.061 RESID 37 (I): N 124.990 124.990 128.636 -3.646 RESID 37 (I): HA 4.630 4.630 4.532 0.098 RESID 37 (I): C 174.400 174.400 174.994 -0.594 RESID 37 (I): CA 58.990 58.990 60.517 -1.527 RESID 37 (I): CB 41.810 41.810 41.271 0.539 RESID 37 (I): H 9.160 9.160 8.672 0.488 RESID 38 (G): N 112.060 112.060 112.910 -0.850 RESID 38 (G): C 172.920 172.920 173.707 -0.787 RESID 38 (G): CA 44.580 44.580 44.381 0.199 RESID 38 (G): H 8.660 8.660 8.467 0.193 RESID 39 (I): N 123.220 123.220 124.485 -1.265 RESID 39 (I): HA 4.370 4.370 4.444 -0.074 RESID 39 (I): C 174.500 174.500 175.241 -0.741 RESID 39 (I): CA 59.550 59.550 60.586 -1.036 RESID 39 (I): CB 41.300 41.300 41.730 -0.430 RESID 39 (I): H 8.810 8.810 8.375 0.435 RESID 40 (S): N 121.430 121.430 121.669 -0.239 RESID 40 (S): HA 4.830 4.830 4.888 -0.058 RESID 40 (S): C 174.130 174.130 174.104 0.026 RESID 40 (S): CA 57.770 57.770 57.836 -0.066 RESID 40 (S): CB 63.040 63.040 63.661 -0.621 RESID 40 (S): H 8.540 8.540 8.730 -0.190 RESID 41 (I): N 127.060 127.060 128.387 -1.327 RESID 41 (I): HA 4.290 4.290 4.451 -0.161 RESID 41 (I): C 175.280 175.280 175.891 -0.611 RESID 41 (I): CA 60.250 60.250 59.509 0.741 RESID 41 (I): CB 39.840 39.840 39.048 0.792 RESID 41 (I): H 8.930 8.930 8.699 0.231 RESID 42 (L): N 126.770 126.770 127.157 -0.387 RESID 42 (L): HA 3.890 3.890 3.962 -0.072 RESID 42 (L): C 177.130 177.130 177.031 0.099 RESID 42 (L): CA 55.560 55.560 55.438 0.122 RESID 42 (L): CB 39.370 39.370 40.204 -0.834 RESID 42 (L): H 9.380 9.380 9.170 0.210 RESID 43 (G): N 103.820 103.820 105.005 -1.185 RESID 43 (G): C 173.690 173.690 173.479 0.211 RESID 43 (G): CA 45.340 45.340 45.134 0.206 RESID 43 (G): H 8.310 8.310 8.731 -0.421 RESID 44 (K): N 121.160 121.160 120.315 0.845 RESID 44 (K): HA 4.560 4.560 4.571 -0.011 RESID 44 (K): C 174.550 174.550 174.717 -0.167 RESID 44 (K): CA 54.140 54.140 55.337 -1.196 RESID 44 (K): CB 34.620 34.620 35.282 -0.662 RESID 44 (K): H 7.730 7.730 7.704 0.026 RESID 45 (E): N 124.090 124.090 128.089 -3.999 RESID 45 (E): HA 4.280 4.280 4.406 -0.126 RESID 45 (E): C 175.730 175.730 175.282 0.448 RESID 45 (E): CA 56.730 56.730 56.479 0.251 RESID 45 (E): CB 30.070 30.070 30.449 -0.379 RESID 45 (E): H 8.490 8.490 8.682 -0.192 RESID 46 (V): N 129.960 129.960 127.895 2.065 RESID 46 (V): HA 4.030 4.030 4.339 -0.309 RESID 46 (V): C 174.610 174.610 173.730 0.880 RESID 46 (V): CA 61.680 61.680 59.793 1.887 RESID 46 (V): CB 33.880 33.880 34.525 -0.645 RESID 46 (V): H 8.920 8.920 8.506 0.414 RESID 47 (K): N 124.790 124.790 128.413 -3.623 RESID 47 (K): HA 5.120 5.120 4.784 0.336 RESID 47 (K): C 175.380 175.380 175.440 -0.060 RESID 47 (K): CA 55.200 55.200 55.424 -0.224 RESID 47 (K): CB 34.670 34.670 33.551 1.119 RESID 47 (K): H 7.860 7.860 8.446 -0.586 RESID 48 (F): N 118.270 118.270 124.112 -5.842 RESID 48 (F): HA 4.960 4.960 4.919 0.041 RESID 48 (F): C 173.950 173.950 174.779 -0.829 RESID 48 (F): CA 55.910 55.910 57.046 -1.136 RESID 48 (F): CB 42.950 42.950 41.925 1.025 RESID 48 (F): H 9.270 9.270 8.956 0.314 RESID 49 (K): N 121.960 121.960 123.551 -1.591 RESID 49 (K): HA 4.910 4.910 4.851 0.059 RESID 49 (K): C 176.230 176.230 175.615 0.615 RESID 49 (K): CA 53.910 53.910 54.747 -0.837 RESID 49 (K): CB 35.170 35.170 35.836 -0.666 RESID 49 (K): H 9.170 9.170 8.548 0.622 RESID 50 (V): N 127.140 127.140 127.271 -0.131 RESID 50 (V): HA 4.170 4.170 4.011 0.159 RESID 50 (V): C 175.500 175.500 176.469 -0.969 RESID 50 (V): CA 61.980 61.980 63.434 -1.454 RESID 50 (V): CB 29.490 29.490 30.745 -1.256 RESID 50 (V): H 9.400 9.400 8.206 1.194 RESID 51 (V): N 132.840 132.840 129.961 2.879 RESID 51 (V): HA 3.650 3.650 3.851 -0.201 RESID 51 (V): C 176.440 176.440 176.152 0.288 RESID 51 (V): CA 64.930 64.930 65.062 -0.132 RESID 51 (V): CB 32.130 32.130 32.327 -0.197 RESID 51 (V): H 8.390 8.390 8.525 -0.135 RESID 52 (Q): N 114.500 114.500 115.401 -0.901 RESID 52 (Q): HA 4.270 4.270 4.521 -0.251 RESID 52 (Q): C 172.290 172.290 173.272 -0.982 RESID 52 (Q): CA 56.640 56.640 55.535 1.105 RESID 52 (Q): CB 32.630 32.630 32.449 0.181 RESID 52 (Q): H 7.470 7.470 7.556 -0.086 RESID 53 (A): N 131.410 131.410 127.232 4.178 RESID 53 (A): HA 4.830 4.830 4.825 0.005 RESID 53 (A): C 174.270 174.270 175.531 -1.261 RESID 53 (A): CA 50.800 50.800 50.629 0.171 RESID 53 (A): CB 20.100 20.100 21.699 -1.599 RESID 53 (A): H 8.200 8.200 8.301 -0.101 RESID 54 (Y): N 124.140 124.140 124.285 -0.145 RESID 54 (Y): HA 4.540 4.540 4.965 -0.425 RESID 54 (Y): CA 54.270 54.270 55.686 -1.416 RESID 54 (Y): CB 41.360 41.360 42.028 -0.668 RESID 54 (Y): H 8.860 8.860 8.524 0.336 RESID 55 (P): HA 4.120 4.120 4.297 -0.177 RESID 55 (P): CA 63.450 63.450 62.273 1.177 RESID 55 (P): CB 34.170 34.170 33.139 1.031 RESID 56 (S): N 106.200 106.200 115.028 -8.828 RESID 56 (S): HA 4.720 4.720 4.786 -0.066 RESID 56 (S): CA 54.250 54.250 56.452 -2.202 RESID 56 (S): CB 64.530 64.530 64.275 0.255 RESID 56 (S): H 7.380 7.380 8.086 -0.706 RESID 57 (P): HA 4.880 4.880 4.413 0.467 RESID 57 (P): CA 62.990 62.990 62.945 0.045 RESID 57 (P): CB 35.220 35.220 32.599 2.621 RESID 58 (L): N 120.480 120.480 121.255 -0.775 RESID 58 (L): HA 4.430 4.430 4.716 -0.286 RESID 58 (L): C 174.570 174.570 174.994 -0.424 RESID 58 (L): CA 53.900 53.900 54.254 -0.354 RESID 58 (L): CB 44.210 44.210 46.212 -2.002 RESID 58 (L): H 8.960 8.960 8.382 0.578 RESID 59 (R): N 125.180 125.180 125.283 -0.103 RESID 59 (R): HA 4.930 4.930 4.543 0.387 RESID 59 (R): C 175.460 175.460 175.078 0.382 RESID 59 (R): CA 54.040 54.040 55.036 -0.996 RESID 59 (R): CB 30.550 30.550 31.979 -1.429 RESID 59 (R): H 8.130 8.130 8.528 -0.398 RESID 60 (V): N 128.170 128.170 127.499 0.671 RESID 60 (V): HA 3.410 3.410 4.108 -0.698 RESID 60 (V): C 175.460 175.460 175.002 0.458 RESID 60 (V): CA 65.210 65.210 62.401 2.809 RESID 60 (V): CB 29.840 29.840 32.218 -2.378 RESID 60 (V): H 8.450 8.450 8.201 0.249 RESID 61 (E): N 127.670 127.670 126.972 0.698 RESID 61 (E): HA 4.870 4.870 4.633 0.237 RESID 61 (E): C 176.960 176.960 176.825 0.135 RESID 61 (E): CA 54.330 54.330 54.909 -0.579 RESID 61 (E): CB 33.280 33.280 33.456 -0.176 RESID 61 (E): H 8.620 8.620 7.882 0.738 RESID 62 (D): N 121.140 121.140 122.188 -1.048 RESID 62 (D): HA 4.150 4.150 4.268 -0.118 RESID 62 (D): C 177.460 177.460 176.617 0.843 RESID 62 (D): CA 57.620 57.620 56.914 0.706 RESID 62 (D): CB 40.360 40.360 40.286 0.074 RESID 62 (D): H 8.700 8.700 8.777 -0.077 RESID 63 (R): N 112.890 112.890 118.363 -5.473 RESID 63 (R): HA 4.280 4.280 4.215 0.065 RESID 63 (R): C 176.510 176.510 176.915 -0.405 RESID 63 (R): CA 55.450 55.450 56.541 -1.091 RESID 63 (R): CB 29.990 29.990 30.468 -0.478 RESID 63 (R): H 7.760 7.760 7.892 -0.132 RESID 64 (T): N 120.650 120.650 116.783 3.867 RESID 64 (T): HA 4.020 4.020 4.284 -0.264 RESID 64 (T): C 173.810 173.810 174.175 -0.365 RESID 64 (T): CA 64.060 64.060 63.831 0.229 RESID 64 (T): CB 69.350 69.350 69.374 -0.024 RESID 64 (T): H 7.700 7.700 7.601 0.099 RESID 65 (K): N 130.950 130.950 128.200 2.750 RESID 65 (K): HA 4.270 4.270 4.490 -0.220 RESID 65 (K): C 174.560 174.560 175.290 -0.730 RESID 65 (K): CA 56.280 56.280 56.029 0.251 RESID 65 (K): CB 33.120 33.120 33.938 -0.818 RESID 65 (K): H 8.520 8.520 8.088 0.432 RESID 66 (I): N 128.020 128.020 124.935 3.085 RESID 66 (I): HA 4.850 4.850 4.923 -0.073 RESID 66 (I): C 174.650 174.650 176.164 -1.514 RESID 66 (I): CA 59.820 59.820 60.068 -0.248 RESID 66 (I): CB 38.280 38.280 40.146 -1.866 RESID 66 (I): H 8.430 8.430 8.516 -0.086 RESID 67 (T): N 123.870 123.870 123.082 0.788 RESID 67 (T): HA 4.470 4.470 4.731 -0.261 RESID 67 (T): C 172.760 172.760 172.629 0.131 RESID 67 (T): CA 60.740 60.740 61.480 -0.740 RESID 67 (T): CB 71.320 71.320 70.712 0.608 RESID 67 (T): H 8.870 8.870 8.442 0.428 RESID 68 (L): N 127.070 127.070 128.717 -1.647 RESID 68 (L): HA 5.140 5.140 5.097 0.043 RESID 68 (L): C 176.610 176.610 176.138 0.472 RESID 68 (L): CA 53.280 53.280 53.904 -0.625 RESID 68 (L): CB 42.600 42.600 43.855 -1.255 RESID 68 (L): H 8.820 8.820 8.654 0.166 RESID 69 (V): N 124.120 124.120 127.799 -3.679 RESID 69 (V): HA 4.260 4.260 4.396 -0.136 RESID 69 (V): CA 61.350 61.350 61.781 -0.431 RESID 69 (V): CB 32.790 32.790 32.850 -0.060 RESID 69 (V): H 8.800 8.800 8.425 0.375 RESID 70 (T): N 114.500 114.500 117.462 -2.962 RESID 70 (T): HA 4.410 4.410 4.469 -0.059 RESID 70 (T): CA 60.800 60.800 60.401 0.399 RESID 70 (T): CB 69.650 69.650 69.689 -0.039 RESID 70 (T): H 8.160 8.160 8.312 -0.152 RESID 72 (P): HA 3.930 3.930 4.639 -0.709 RESID 72 (P): CA 64.520 64.520 62.342 2.178 RESID 72 (P): CB 34.140 34.140 33.269 0.871 RESID 73 (V): N 117.500 117.500 117.241 0.259 RESID 73 (V): HA 4.520 4.520 4.197 0.323 RESID 73 (V): C 174.100 174.100 175.896 -1.796 RESID 73 (V): CA 60.010 60.010 61.384 -1.374 RESID 73 (V): CB 33.330 33.330 32.648 0.682 RESID 73 (V): H 7.410 7.410 8.010 -0.600 RESID 74 (D): N 124.500 124.500 120.343 4.157 RESID 74 (D): HA 4.910 4.910 4.707 0.203 RESID 74 (D): C 174.000 174.000 175.326 -1.326 RESID 74 (D): CA 53.450 53.450 54.046 -0.596 RESID 74 (D): CB 43.350 43.350 40.830 2.520 RESID 74 (D): H 8.290 8.290 8.352 -0.062 RESID 75 (V): N 122.400 122.400 124.739 -2.339 RESID 75 (V): HA 4.690 4.690 4.384 0.306 RESID 75 (V): C 174.600 174.600 175.017 -0.417 RESID 75 (V): CA 61.200 61.200 61.890 -0.690 RESID 75 (V): CB 33.330 33.330 33.388 -0.057 RESID 75 (V): H 7.780 7.780 8.467 -0.687 RESID 76 (L): N 130.300 130.300 128.940 1.360 RESID 76 (L): HA 4.720 4.720 4.655 0.065 RESID 76 (L): C 174.400 174.400 176.008 -1.608 RESID 76 (L): CA 53.630 53.630 54.575 -0.945 RESID 76 (L): CB 44.960 44.960 44.693 0.267 RESID 76 (L): H 9.200 9.200 8.388 0.812 RESID 77 (E): N 118.600 118.600 121.188 -2.588 RESID 77 (E): HA 5.320 5.320 4.670 0.650 RESID 77 (E): C 174.900 174.900 174.975 -0.075 RESID 77 (E): CA 54.090 54.090 55.771 -1.681 RESID 77 (E): CB 34.200 34.200 31.705 2.495 RESID 77 (E): H 8.010 8.010 8.528 -0.518 RESID 78 (A): N 124.500 124.500 124.812 -0.312 RESID 78 (A): HA 4.640 4.640 4.544 0.096 RESID 78 (A): C 175.500 175.500 176.639 -1.139 RESID 78 (A): CA 50.680 50.680 51.523 -0.843 RESID 78 (A): CB 20.810 20.810 20.298 0.512 RESID 78 (A): H 8.800 8.800 8.183 0.617 RESID 79 (K): HA 4.480 4.480 4.311 0.169 RESID 79 (K): C 174.700 174.700 175.669 -0.969 RESID 79 (K): CA 56.100 56.100 56.426 -0.326 RESID 79 (K): CB 30.940 30.940 32.583 -1.643 RESID 80 (I): N 127.300 127.300 123.827 3.473 RESID 80 (I): HA 4.080 4.080 4.237 -0.157 RESID 80 (I): C 172.700 172.700 175.167 -2.467 RESID 80 (I): CA 59.940 59.940 60.255 -0.315 RESID 80 (I): CB 40.930 40.930 39.063 1.867 RESID 80 (I): H 7.380 7.380 8.455 -1.075 RESID 81 (K): HA 4.280 4.280 4.551 -0.271 RESID 81 (K): CA 56.120 56.120 55.864 0.256 RESID 81 (K): CB 32.750 32.750 32.998 -0.248 RESID 82 (G): N 113.000 113.000 112.257 0.743 RESID 82 (G): C 174.600 174.600 174.133 0.467 RESID 82 (G): CA 46.870 46.870 44.620 2.250 RESID 82 (G): H 8.210 8.210 8.746 -0.536 RESID 83 (I): N 121.200 121.200 119.185 2.015 RESID 83 (I): HA 3.340 3.340 3.869 -0.528 RESID 83 (I): C 175.000 175.000 176.341 -1.341 RESID 83 (I): CA 64.710 64.710 62.186 2.524 RESID 83 (I): CB 37.490 37.490 37.836 -0.346 RESID 83 (I): H 8.350 8.350 8.134 0.216 RESID 84 (K): N 129.400 129.400 128.702 0.698 RESID 84 (K): HA 4.490 4.490 4.395 0.095 RESID 84 (K): C 175.000 175.000 176.276 -1.276 RESID 84 (K): CA 56.070 56.070 56.916 -0.846 RESID 84 (K): CB 34.490 34.490 34.255 0.235 RESID 84 (K): H 9.160 9.160 8.595 0.565 RESID 85 (D): N 117.500 117.500 117.668 -0.168 RESID 85 (D): HA 4.780 4.780 4.910 -0.130 RESID 85 (D): C 173.200 173.200 173.731 -0.531 RESID 85 (D): CA 53.090 53.090 53.908 -0.818 RESID 85 (D): CB 44.490 44.490 45.339 -0.849 RESID 85 (D): H 7.990 7.990 7.881 0.109 RESID 86 (V): N 119.400 119.400 121.510 -2.110 RESID 86 (V): HA 5.170 5.170 4.728 0.442 RESID 86 (V): C 172.500 172.500 175.121 -2.621 RESID 86 (V): CA 59.750 59.750 60.891 -1.141 RESID 86 (V): CB 35.160 35.160 34.474 0.686 RESID 86 (V): H 8.210 8.210 8.434 -0.224 RESID 87 (I): N 127.100 127.100 127.033 0.067 RESID 87 (I): HA 4.210 4.210 4.431 -0.221 RESID 87 (I): C 173.600 173.600 174.281 -0.681 RESID 87 (I): CA 60.470 60.470 60.234 0.236 RESID 87 (I): CB 41.490 41.490 40.577 0.913 RESID 87 (I): H 9.190 9.190 8.818 0.372 RESID 88 (L): N 125.700 125.700 128.782 -3.082 RESID 88 (L): HA 5.040 5.040 4.750 0.290 RESID 88 (L): C 174.500 174.500 175.357 -0.857 RESID 88 (L): CA 52.940 52.940 54.217 -1.277 RESID 88 (L): CB 43.510 43.510 44.509 -0.999 RESID 88 (L): H 7.840 7.840 8.459 -0.619 RESID 89 (D): N 127.800 127.800 124.568 3.232 RESID 89 (D): HA 4.770 4.770 5.030 -0.260 RESID 89 (D): C 174.100 174.100 176.547 -2.447 RESID 89 (D): CA 52.620 52.620 52.199 0.421 RESID 89 (D): CB 44.070 44.070 44.086 -0.016 RESID 89 (D): H 8.280 8.280 8.691 -0.411 RESID 90 (E): N 122.400 122.400 123.662 -1.262 RESID 90 (E): HA 3.850 3.850 4.040 -0.190 RESID 90 (E): CA 58.830 58.830 59.418 -0.588 RESID 90 (E): CB 29.410 29.410 29.778 -0.368 RESID 90 (E): H 8.980 8.980 8.786 0.194 RESID 91 (N): HA 4.280 4.280 4.903 -0.623 RESID 91 (N): C 173.600 173.600 173.481 0.119 RESID 91 (N): CA 54.160 54.160 52.912 1.248 RESID 91 (N): CB 39.900 39.900 39.509 0.391 RESID 92 (L): N 117.400 117.400 119.513 -2.113 RESID 92 (L): HA 5.030 5.030 4.738 0.292 RESID 92 (L): C 174.700 174.700 174.245 0.455 RESID 92 (L): CA 53.700 53.700 54.618 -0.918 RESID 92 (L): CB 47.250 47.250 47.195 0.055 RESID 92 (L): H 7.110 7.110 7.818 -0.708 RESID 93 (I): N 121.300 121.300 121.948 -0.648 RESID 93 (I): HA 4.450 4.450 4.566 -0.116 RESID 93 (I): C 174.000 174.000 174.553 -0.553 RESID 93 (I): CA 60.970 60.970 60.784 0.186 RESID 93 (I): CB 40.630 40.630 40.322 0.308 RESID 93 (I): H 8.450 8.450 8.579 -0.129 RESID 94 (V): N 128.000 128.000 128.092 -0.092 RESID 94 (V): HA 4.840 4.840 4.923 -0.083 RESID 94 (V): C 174.000 174.000 174.691 -0.691 RESID 94 (V): CA 61.100 61.100 60.879 0.221 RESID 94 (V): CB 32.120 32.120 34.194 -2.074 RESID 94 (V): H 8.970 8.970 8.451 0.519 RESID 95 (V): N 127.700 127.700 127.338 0.362 RESID 95 (V): HA 4.670 4.670 4.533 0.137 RESID 95 (V): C 173.300 173.300 174.580 -1.280 RESID 95 (V): CA 60.840 60.840 61.377 -0.537 RESID 95 (V): CB 34.240 34.240 34.921 -0.681 RESID 95 (V): H 9.420 9.420 8.592 0.828 RESID 96 (I): N 126.000 126.000 127.208 -1.208 RESID 96 (I): HA 5.220 5.220 4.920 0.300 RESID 96 (I): C 177.100 177.100 175.501 1.599 RESID 96 (I): CA 59.570 59.570 59.740 -0.170 RESID 96 (I): CB 40.750 40.750 40.149 0.601 RESID 96 (I): H 8.460 8.460 8.819 -0.359 RESID 97 (T): N 118.100 118.100 118.155 -0.055 RESID 97 (T): HA 5.250 5.250 4.808 0.442 RESID 97 (T): C 176.300 176.300 175.569 0.731 RESID 97 (T): CA 59.650 59.650 59.922 -0.272 RESID 97 (T): CB 71.890 71.890 71.353 0.537 RESID 97 (T): H 9.050 9.050 8.523 0.527 RESID 98 (E): N 120.100 120.100 123.157 -3.057 RESID 98 (E): HA 4.120 4.120 3.960 0.160 RESID 98 (E): C 176.200 176.200 177.254 -1.054 RESID 98 (E): CA 57.890 57.890 59.508 -1.618 RESID 98 (E): CB 29.530 29.530 29.750 -0.220 RESID 98 (E): H 9.220 9.220 8.255 0.965 RESID 99 (E): HA 4.150 4.150 4.333 -0.183 RESID 99 (E): C 174.200 174.200 175.838 -1.638 RESID 99 (E): CA 58.210 58.210 55.791 2.419 RESID 99 (E): CB 29.870 29.870 29.137 0.733 RESID 100 (N): N 113.200 113.200 114.309 -1.109 RESID 100 (N): HA 4.110 4.110 4.417 -0.307 RESID 100 (N): C 173.700 173.700 173.582 0.118 RESID 100 (N): CA 54.400 54.400 54.715 -0.314 RESID 100 (N): CB 35.860 35.860 36.254 -0.394 RESID 100 (N): H 8.020 8.020 8.095 -0.075 RESID 101 (E): N 115.500 115.500 118.447 -2.947 RESID 101 (E): HA 5.150 5.150 4.806 0.344 RESID 101 (E): C 174.900 174.900 174.528 0.372 RESID 101 (E): CA 55.050 55.050 55.046 0.004 RESID 101 (E): CB 31.400 31.400 33.336 -1.936 RESID 101 (E): H 7.230 7.230 7.324 -0.094 RESID 102 (V): N 122.700 122.700 124.840 -2.140 RESID 102 (V): HA 4.920 4.920 4.528 0.392 RESID 102 (V): C 173.700 173.700 174.357 -0.657 RESID 102 (V): CA 60.920 60.920 61.319 -0.399 RESID 102 (V): CB 33.810 33.810 33.867 -0.057 RESID 102 (V): H 8.710 8.710 8.862 -0.152 RESID 103 (L): N 127.300 127.300 128.027 -0.727 RESID 103 (L): HA 4.300 4.300 4.772 -0.472 RESID 103 (L): C 174.500 174.500 175.313 -0.813 RESID 103 (L): CA 53.820 53.820 53.601 0.219 RESID 103 (L): H 9.140 9.140 8.403 0.737 RESID 104 (I): N 122.200 122.200 121.768 0.432 RESID 104 (I): HA 4.740 4.740 4.605 0.135 RESID 104 (I): C 173.600 173.600 174.479 -0.879 RESID 104 (I): CA 60.220 60.220 60.436 -0.216 RESID 104 (I): CB 39.150 39.150 39.516 -0.366 RESID 104 (I): H 8.470 8.470 8.156 0.314 RESID 105 (F): N 126.600 126.600 125.328 1.272 RESID 105 (F): HA 5.570 5.570 5.663 -0.093 RESID 105 (F): C 175.800 175.800 175.230 0.570 RESID 105 (F): CA 55.450 55.450 55.809 -0.359 RESID 105 (F): CB 43.670 43.670 42.470 1.200 RESID 105 (F): H 9.330 9.330 8.969 0.361 RESID 106 (N): N 116.000 116.000 118.333 -2.333 RESID 106 (N): HA 5.470 5.470 5.067 0.403 RESID 106 (N): C 176.700 176.700 177.081 -0.381 RESID 106 (N): CA 50.500 50.500 51.202 -0.702 RESID 106 (N): CB 38.600 38.600 39.522 -0.922 RESID 106 (N): H 7.710 7.710 8.263 -0.553 RESID 107 (Q): N 114.500 114.500 119.969 -5.469 RESID 107 (Q): HA 3.890 3.890 4.034 -0.144 RESID 107 (Q): C 173.700 173.700 176.125 -2.425 RESID 107 (Q): CA 57.510 57.510 59.046 -1.536 RESID 107 (Q): CB 27.090 27.090 28.429 -1.339 RESID 107 (Q): H 8.040 8.040 8.840 -0.800 RESID 108 (N): N 115.800 115.800 115.623 0.177 RESID 108 (N): HA 4.670 4.670 4.587 0.083 RESID 108 (N): C 173.600 173.600 174.994 -1.394 RESID 108 (N): CA 52.090 52.090 52.923 -0.833 RESID 108 (N): CB 38.860 38.860 38.088 0.772 RESID 108 (N): H 7.440 7.440 8.196 -0.756 RESID 109 (L): N 115.200 115.200 118.668 -3.468 RESID 109 (L): HA 3.530 3.530 3.841 -0.311 RESID 109 (L): C 174.700 174.700 175.117 -0.417 RESID 109 (L): CA 55.770 55.770 56.138 -0.368 RESID 109 (L): CB 38.700 38.700 40.143 -1.443 RESID 109 (L): H 8.220 8.220 7.628 0.592 RESID 110 (E): N 117.600 117.600 118.772 -1.172 RESID 110 (E): HA 4.420 4.420 4.748 -0.328 RESID 110 (E): C 175.800 175.800 175.694 0.106 RESID 110 (E): CA 55.180 55.180 54.773 0.407 RESID 110 (E): CB 28.820 28.820 31.870 -3.050 RESID 110 (E): H 7.550 7.550 8.193 -0.643 RESID 111 (E): N 125.900 125.900 122.543 3.357 RESID 111 (E): HA 3.830 3.830 4.277 -0.447 RESID 111 (E): C 175.400 175.400 176.149 -0.749 RESID 111 (E): CA 56.640 56.640 57.000 -0.360 RESID 111 (E): CB 30.620 30.620 29.899 0.721 RESID 111 (E): H 8.350 8.350 8.902 -0.552 RESID 112 (L): N 128.000 128.000 128.423 -0.423 RESID 112 (L): HA 4.270 4.270 4.484 -0.214 RESID 112 (L): C 176.100 176.100 176.465 -0.365 RESID 112 (L): CA 55.030 55.030 55.326 -0.296 RESID 112 (L): CB 42.770 42.770 44.082 -1.312 RESID 112 (L): H 9.110 9.110 8.302 0.808 RESID 113 (Y): N 116.300 116.300 119.301 -3.001 RESID 113 (Y): HA 4.330 4.330 4.651 -0.321 RESID 113 (Y): C 171.700 171.700 172.983 -1.283 RESID 113 (Y): CA 57.960 57.960 57.470 0.490 RESID 113 (Y): CB 41.720 41.720 42.235 -0.515 RESID 113 (Y): H 7.250 7.250 7.466 -0.216 RESID 114 (R): N 126.200 126.200 126.734 -0.534 RESID 114 (R): HA 5.020 5.020 4.854 0.166 RESID 114 (R): C 173.500 173.500 174.346 -0.846 RESID 114 (R): CA 54.620 54.620 54.768 -0.148 RESID 114 (R): CB 33.450 33.450 32.529 0.921 RESID 114 (R): H 6.560 6.560 7.953 -1.393 RESID 115 (G): N 111.300 111.300 112.691 -1.391 RESID 115 (G): C 178.100 178.100 171.321 6.779 RESID 115 (G): CA 44.410 44.410 44.666 -0.256 RESID 115 (G): H 8.320 8.320 8.303 0.017 RESID 116 (K): HA 4.770 4.770 4.598 0.172 RESID 116 (K): C 174.400 174.400 174.657 -0.257 RESID 116 (K): CA 55.190 55.190 55.257 -0.067 RESID 116 (K): CB 34.340 34.340 35.117 -0.777 RESID 117 (F): N 125.800 125.800 124.205 1.595 RESID 117 (F): HA 4.550 4.550 4.861 -0.311 RESID 117 (F): C 174.000 174.000 176.390 -2.390 RESID 117 (F): CA 56.850 56.850 57.034 -0.184 RESID 117 (F): CB 41.160 41.160 40.910 0.250 RESID 117 (F): H 8.090 8.090 8.593 -0.503 RESID 119 (N): HA 4.660 4.660 4.857 -0.197 RESID 119 (N): C 173.500 173.500 174.183 -0.683 RESID 119 (N): CA 52.480 52.480 52.321 0.159 RESID 119 (N): CB 38.190 38.190 38.187 0.003 RESID 120 (L): N 120.200 120.200 122.999 -2.799 RESID 120 (L): HA 3.830 3.830 3.998 -0.168 RESID 120 (L): C 175.000 175.000 175.651 -0.651 RESID 120 (L): CA 56.270 56.270 56.271 -0.001 RESID 120 (L): CB 42.770 42.770 41.811 0.959 RESID 120 (L): H 6.900 6.900 7.693 -0.793 RESID 121 (N): N 124.200 124.200 124.106 0.094 RESID 121 (N): HA 4.890 4.890 4.854 0.036 RESID 121 (N): C 174.300 174.300 175.385 -1.085 RESID 121 (N): CA 53.880 53.880 54.032 -0.152 RESID 121 (N): CB 40.440 40.440 41.080 -0.640 RESID 121 (N): H 8.900 8.900 8.413 0.487 RESID 122 (K): N 115.100 115.100 119.769 -4.669 RESID 122 (K): HA 4.470 4.470 4.592 -0.122 RESID 122 (K): C 172.500 172.500 174.262 -1.762 RESID 122 (K): CA 55.700 55.700 55.395 0.305 RESID 122 (K): CB 35.660 35.660 36.173 -0.513 RESID 122 (K): H 7.410 7.410 7.797 -0.387 RESID 123 (V): N 121.500 121.500 122.294 -0.794 RESID 123 (V): HA 4.820 4.820 4.396 0.424 RESID 123 (V): C 173.400 173.400 175.150 -1.750 RESID 123 (V): CA 60.690 60.690 61.258 -0.568 RESID 123 (V): CB 34.150 34.150 32.914 1.236 RESID 123 (V): H 7.730 7.730 8.441 -0.711 RESID 124 (L): N 126.600 126.600 129.646 -3.046 RESID 124 (L): HA 4.720 4.720 4.841 -0.121 RESID 124 (L): C 174.200 174.200 175.251 -1.051 RESID 124 (L): CA 53.380 53.380 54.078 -0.698 RESID 124 (L): CB 45.110 45.110 44.382 0.728 RESID 124 (L): H 9.060 9.060 8.423 0.637 RESID 125 (V): N 120.300 120.300 122.483 -2.183 RESID 125 (V): HA 4.670 4.670 4.443 0.227 RESID 125 (V): C 174.700 174.700 175.200 -0.500 RESID 125 (V): CA 60.290 60.290 61.339 -1.049 RESID 125 (V): CB 34.250 34.250 33.583 0.667 RESID 125 (V): H 8.030 8.030 8.507 -0.477 RESID 126 (R): N 127.100 127.100 125.915 1.185 RESID 126 (R): HA 4.470 4.470 4.613 -0.143 RESID 126 (R): C 174.400 174.400 175.079 -0.679 RESID 126 (R): CA 55.830 55.830 54.845 0.985 RESID 126 (R): CB 31.300 31.300 33.929 -2.629 RESID 126 (R): H 8.630 8.630 8.384 0.246 RESID 127 (N): HA 4.290 4.290 4.384 -0.094 RESID 127 (N): C 172.600 172.600 174.129 -1.529 RESID 127 (N): CA 56.060 56.060 54.893 1.167 RESID 127 (N): CB 36.950 36.950 38.274 -1.324 RESID 128 (D): N 117.600 117.600 118.931 -1.331 RESID 128 (D): HA 4.450 4.450 4.519 -0.069 RESID 128 (D): C 174.000 174.000 174.946 -0.946 RESID 128 (D): CA 53.520 53.520 54.598 -1.078 RESID 128 (D): CB 39.810 39.810 40.244 -0.434 RESID 128 (D): H 8.560 8.560 8.485 0.075 RESID 129 (L): N 121.500 121.500 121.258 0.242 RESID 129 (L): HA 5.070 5.070 4.732 0.338 RESID 129 (L): C 174.800 174.800 174.226 0.574 RESID 129 (L): CA 53.800 53.800 54.492 -0.692 RESID 129 (L): CB 45.120 45.120 45.490 -0.370 RESID 129 (L): H 7.730 7.730 7.501 0.229 RESID 130 (V): N 120.600 120.600 125.591 -4.991 RESID 130 (V): HA 4.710 4.710 4.544 0.166 RESID 130 (V): C 173.500 173.500 174.169 -0.669 RESID 130 (V): CA 60.520 60.520 60.711 -0.191 RESID 130 (V): CB 33.750 33.750 34.881 -1.131 RESID 130 (V): H 8.410 8.410 8.138 0.272 RESID 131 (V): HA 4.600 4.600 5.049 -0.449 RESID 131 (V): CA 60.590 60.590 59.591 0.999 RESID 131 (V): CB 33.860 33.860 35.300 -1.440 RESID 132 (I): HA 4.300 4.300 4.359 -0.059 RESID 132 (I): C 174.900 174.900 174.333 0.567 RESID 132 (I): CA 60.480 60.480 60.051 0.429 RESID 132 (I): CB 40.050 40.050 40.867 -0.818 RESID 133 (I): N 126.200 126.200 126.637 -0.437 RESID 133 (I): HA 4.670 4.670 4.470 0.200 RESID 133 (I): C 174.200 174.200 174.122 0.078 RESID 133 (I): CA 59.930 59.930 58.535 1.395 RESID 133 (I): CB 39.120 39.120 37.691 1.429 RESID 133 (I): H 8.490 8.490 8.540 -0.050 RESID 134 (D): N 130.100 130.100 125.497 4.603 RESID 134 (D): HA 4.950 4.950 5.191 -0.241 RESID 134 (D): C 174.600 174.600 176.638 -2.038 RESID 134 (D): CA 52.390 52.390 52.052 0.338 RESID 134 (D): CB 43.370 43.370 43.800 -0.430 RESID 134 (D): H 8.360 8.360 8.148 0.212 RESID 135 (E): N 118.000 118.000 121.136 -3.136 RESID 135 (E): HA 4.210 4.210 3.918 0.292 RESID 135 (E): C 176.200 176.200 177.148 -0.948 RESID 135 (E): CA 58.750 58.750 59.135 -0.385 RESID 135 (E): CB 30.290 30.290 29.826 0.464 RESID 135 (E): H 7.840 7.840 8.508 -0.668 RESID 136 (Q): N 115.200 115.200 114.771 0.429 RESID 136 (Q): HA 4.870 4.870 4.341 0.529 RESID 136 (Q): C 174.900 174.900 175.376 -0.476 RESID 136 (Q): CA 55.500 55.500 56.305 -0.805 RESID 136 (Q): CB 30.930 30.930 30.346 0.584 RESID 136 (Q): H 8.860 8.860 7.875 0.985 RESID 137 (K): N 118.100 118.100 117.998 0.102 RESID 137 (K): HA 4.910 4.910 4.502 0.408 RESID 137 (K): C 172.400 172.400 174.038 -1.638 RESID 137 (K): CA 55.900 55.900 54.971 0.929 RESID 137 (K): CB 35.540 35.540 35.660 -0.120 RESID 137 (K): H 8.260 8.260 7.957 0.303 RESID 138 (L): N 123.500 123.500 125.087 -1.587 RESID 138 (L): HA 4.860 4.860 4.712 0.148 RESID 138 (L): C 174.400 174.400 176.319 -1.919 RESID 138 (L): CA 53.510 53.510 54.158 -0.648 RESID 138 (L): CB 44.960 44.960 43.732 1.228 RESID 138 (L): H 8.410 8.410 8.608 -0.198 RESID 139 (T): N 123.600 123.600 124.050 -0.450 RESID 139 (T): HA 4.830 4.830 4.653 0.177 RESID 139 (T): C 171.400 171.400 172.673 -1.273 RESID 139 (T): CA 62.240 62.240 61.652 0.588 RESID 139 (T): CB 70.120 70.120 70.118 0.002 RESID 139 (T): H 8.820 8.820 8.254 0.566 RESID 140 (L): N 130.500 130.500 129.231 1.269 RESID 140 (L): HA 5.030 5.030 4.620 0.410 RESID 140 (L): C 173.700 173.700 175.143 -1.443 RESID 140 (L): CA 53.380 53.380 54.093 -0.713 RESID 140 (L): CB 44.890 44.890 43.936 0.954 RESID 140 (L): H 9.250 9.250 8.632 0.618 RESID 141 (I): N 127.300 127.300 127.088 0.212 RESID 141 (I): HA 4.660 4.660 4.350 0.310 RESID 141 (I): C 174.200 174.200 174.294 -0.094 RESID 141 (I): CA 59.510 59.510 60.498 -0.989 RESID 141 (I): CB 38.850 38.850 40.162 -1.312 RESID 141 (I): H 9.140 9.140 8.635 0.505 RESID 142 (R): N 126.500 126.500 126.661 -0.161 RESID 142 (R): HA 4.880 4.880 4.618 0.262 RESID 142 (R): C 175.100 175.100 176.005 -0.905 RESID 142 (R): CA 54.540 54.540 55.192 -0.652 RESID 142 (R): CB 31.500 31.500 32.078 -0.578 RESID 142 (R): H 8.550 8.550 8.715 -0.165 N HA C CA CB H RESID -1 (V): -4.648 -0.182 0.073 0.200 0.396 -0.333 RESID 0 (I): -1.971 -0.431 0.800 -0.249 -0.722 -0.215 RESID 1 (M): 1.067 -0.319 0.196 0.138 -2.742 0.064 RESID 2 (S): 0.359 -0.030 0.802 0.087 -1.085 -0.346 RESID 3 (E): -0.966 -0.111 -0.787 -0.088 -0.455 0.797 RESID 4 (L): -1.176 -0.060 -0.446 -0.657 0.243 0.376 RESID 5 (K): -1.158 0.402 0.393 -0.381 -0.103 0.422 RESID 6 (L): -1.288 0.231 -0.492 -0.611 0.510 0.391 RESID 7 (K): 1.291 0.415 ----- -0.725 0.466 0.699 RESID 8 (P): ----- -0.440 ----- 0.005 -2.101 ----- RESID 9 (L): 1.097 -0.079 ----- 1.039 -1.540 0.581 RESID 10 (P): ----- 0.041 ----- 0.861 -0.820 ----- RESID 11 (K): -2.638 -0.191 -0.122 -0.050 -1.673 -0.151 RESID 12 (V): -1.266 0.003 -0.725 -1.244 0.139 -0.770 RESID 13 (E): -1.051 -0.101 -0.399 -0.590 -0.287 -0.128 RESID 14 (L): -1.932 -0.031 ----- -0.644 -0.289 0.117 RESID 15 (P): ----- 0.130 ----- -0.550 -0.269 ----- RESID 16 (P): ----- 0.122 ----- -0.497 -0.043 ----- RESID 17 (D): 0.621 0.015 0.091 -0.093 -0.095 -0.098 RESID 18 (F): -2.293 0.050 0.142 -0.949 -0.077 0.213 RESID 19 (V): -1.919 -0.201 -1.123 -0.679 -0.313 -0.257 RESID 20 (D): -0.579 -0.029 -0.472 -0.525 0.270 -0.099 RESID 21 (V): -0.275 0.002 0.347 -0.665 -0.090 -0.083 RESID 22 (I): -0.596 -0.257 -1.316 1.661 1.343 0.227 RESID 23 (R): -2.034 -0.533 -0.807 0.669 -0.035 0.232 RESID 24 (I): -2.383 0.036 0.868 -0.379 0.258 -0.319 RESID 25 (K): 0.791 0.140 0.513 -1.516 -0.732 0.346 RESID 26 (L): -0.720 0.104 -1.497 -1.743 0.522 0.204 RESID 27 (Q): 2.097 -0.300 0.334 0.989 -0.460 -0.424 RESID 28 (G): 0.144 ----- -0.136 0.212 ----- 0.089 RESID 29 (K): -0.413 -0.230 -0.093 0.560 -1.220 0.538 RESID 30 (T): 0.775 0.241 0.800 0.641 -0.708 0.104 RESID 31 (V): 3.101 -0.023 -0.649 -0.006 1.382 0.277 RESID 32 (R): 0.222 -0.038 0.224 -0.830 -0.348 -0.358 RESID 33 (T): 1.425 -0.483 -0.935 0.908 0.795 -0.135 RESID 34 (G): 1.620 ----- -0.040 0.120 ----- 0.607 RESID 35 (D): -1.177 -0.181 -0.588 0.342 -0.202 0.238 RESID 36 (V): -1.251 0.248 0.400 0.164 -0.751 -0.061 RESID 37 (I): -3.646 0.098 -0.594 -1.527 0.539 0.488 RESID 38 (G): -0.850 ----- -0.787 0.199 ----- 0.193 RESID 39 (I): -1.265 -0.074 -0.741 -1.036 -0.430 0.435 RESID 40 (S): -0.239 -0.058 0.026 -0.066 -0.621 -0.190 RESID 41 (I): -1.327 -0.161 -0.611 0.741 0.792 0.231 RESID 42 (L): -0.387 -0.072 0.099 0.122 -0.834 0.210 RESID 43 (G): -1.185 ----- 0.211 0.206 ----- -0.421 RESID 44 (K): 0.845 -0.011 -0.167 -1.196 -0.662 0.026 RESID 45 (E): -3.999 -0.126 0.448 0.251 -0.379 -0.192 RESID 46 (V): 2.065 -0.309 0.880 1.887 -0.645 0.414 RESID 47 (K): -3.623 0.336 -0.060 -0.224 1.119 -0.586 RESID 48 (F): -5.842 0.041 -0.829 -1.136 1.025 0.314 RESID 49 (K): -1.591 0.059 0.615 -0.837 -0.666 0.622 RESID 50 (V): -0.131 0.159 -0.969 -1.454 -1.256 1.194 RESID 51 (V): 2.879 -0.201 0.288 -0.132 -0.197 -0.135 RESID 52 (Q): -0.901 -0.251 -0.982 1.105 0.181 -0.086 RESID 53 (A): 4.178 0.005 -1.261 0.171 -1.599 -0.101 RESID 54 (Y): -0.145 -0.425 ----- -1.416 -0.668 0.336 RESID 55 (P): ----- -0.177 ----- 1.177 1.031 ----- RESID 56 (S): -8.828 -0.066 ----- -2.202 0.255 -0.706 RESID 57 (P): ----- 0.467 ----- 0.045 2.621 ----- RESID 58 (L): -0.775 -0.286 -0.424 -0.354 -2.002 0.578 RESID 59 (R): -0.103 0.387 0.382 -0.996 -1.429 -0.398 RESID 60 (V): 0.671 -0.698 0.458 2.809 -2.378 0.249 RESID 61 (E): 0.698 0.237 0.135 -0.579 -0.176 0.738 RESID 62 (D): -1.048 -0.118 0.843 0.706 0.074 -0.077 RESID 63 (R): -5.473 0.065 -0.405 -1.091 -0.478 -0.132 RESID 64 (T): 3.867 -0.264 -0.365 0.229 -0.024 0.099 RESID 65 (K): 2.750 -0.220 -0.730 0.251 -0.818 0.432 RESID 66 (I): 3.085 -0.073 -1.514 -0.248 -1.866 -0.086 RESID 67 (T): 0.788 -0.261 0.131 -0.740 0.608 0.428 RESID 68 (L): -1.647 0.043 0.472 -0.625 -1.255 0.166 RESID 69 (V): -3.679 -0.136 ----- -0.431 -0.060 0.375 RESID 70 (T): -2.962 -0.059 ----- 0.399 -0.039 -0.152 RESID 72 (P): ----- -0.709 ----- 2.178 0.871 ----- RESID 73 (V): 0.259 0.323 -1.796 -1.374 0.682 -0.600 RESID 74 (D): 4.157 0.203 -1.326 -0.596 2.520 -0.062 RESID 75 (V): -2.339 0.306 -0.417 -0.690 -0.057 -0.687 RESID 76 (L): 1.360 0.065 -1.608 -0.945 0.267 0.812 RESID 77 (E): -2.588 0.650 -0.075 -1.681 2.495 -0.518 RESID 78 (A): -0.312 0.096 -1.139 -0.843 0.512 0.617 RESID 79 (K): ----- 0.169 -0.969 -0.326 -1.643 ----- RESID 80 (I): 3.473 -0.157 -2.467 -0.315 1.867 -1.075 RESID 81 (K): ----- -0.271 ----- 0.256 -0.248 ----- RESID 82 (G): 0.743 ----- 0.467 2.250 ----- -0.536 RESID 83 (I): 2.015 -0.528 -1.341 2.524 -0.346 0.216 RESID 84 (K): 0.698 0.095 -1.276 -0.846 0.235 0.565 RESID 85 (D): -0.168 -0.130 -0.531 -0.818 -0.849 0.109 RESID 86 (V): -2.110 0.442 -2.621 -1.141 0.686 -0.224 RESID 87 (I): 0.067 -0.221 -0.681 0.236 0.913 0.372 RESID 88 (L): -3.082 0.290 -0.857 -1.277 -0.999 -0.619 RESID 89 (D): 3.232 -0.260 -2.447 0.421 -0.016 -0.411 RESID 90 (E): -1.262 -0.190 ----- -0.588 -0.368 0.194 RESID 91 (N): ----- -0.623 0.119 1.248 0.391 ----- RESID 92 (L): -2.113 0.292 0.455 -0.918 0.055 -0.708 RESID 93 (I): -0.648 -0.116 -0.553 0.186 0.308 -0.129 RESID 94 (V): -0.092 -0.083 -0.691 0.221 -2.074 0.519 RESID 95 (V): 0.362 0.137 -1.280 -0.537 -0.681 0.828 RESID 96 (I): -1.208 0.300 1.599 -0.170 0.601 -0.359 RESID 97 (T): -0.055 0.442 0.731 -0.272 0.537 0.527 RESID 98 (E): -3.057 0.160 -1.054 -1.618 -0.220 0.965 RESID 99 (E): ----- -0.183 -1.638 2.419 0.733 ----- RESID 100 (N): -1.109 -0.307 0.118 -0.314 -0.394 -0.075 RESID 101 (E): -2.947 0.344 0.372 0.004 -1.936 -0.094 RESID 102 (V): -2.140 0.392 -0.657 -0.399 -0.057 -0.152 RESID 103 (L): -0.727 -0.472 -0.813 0.219 ----- 0.737 RESID 104 (I): 0.432 0.135 -0.879 -0.216 -0.366 0.314 RESID 105 (F): 1.272 -0.093 0.570 -0.359 1.200 0.361 RESID 106 (N): -2.333 0.403 -0.381 -0.702 -0.922 -0.553 RESID 107 (Q): -5.469 -0.144 -2.425 -1.536 -1.339 -0.800 RESID 108 (N): 0.177 0.083 -1.394 -0.833 0.772 -0.756 RESID 109 (L): -3.468 -0.311 -0.417 -0.368 -1.443 0.592 RESID 110 (E): -1.172 -0.328 0.106 0.407 -3.050 -0.643 RESID 111 (E): 3.357 -0.447 -0.749 -0.360 0.721 -0.552 RESID 112 (L): -0.423 -0.214 -0.365 -0.296 -1.312 0.808 RESID 113 (Y): -3.001 -0.321 -1.283 0.490 -0.515 -0.216 RESID 114 (R): -0.534 0.166 -0.846 -0.148 0.921 -1.393 RESID 115 (G): -1.391 ----- 6.779 -0.256 ----- 0.017 RESID 116 (K): ----- 0.172 -0.257 -0.067 -0.777 ----- RESID 117 (F): 1.595 -0.311 -2.390 -0.184 0.250 -0.503 RESID 119 (N): ----- -0.197 -0.683 0.159 0.003 ----- RESID 120 (L): -2.799 -0.168 -0.651 -0.001 0.959 -0.793 RESID 121 (N): 0.094 0.036 -1.085 -0.152 -0.640 0.487 RESID 122 (K): -4.669 -0.122 -1.762 0.305 -0.513 -0.387 RESID 123 (V): -0.794 0.424 -1.750 -0.568 1.236 -0.711 RESID 124 (L): -3.046 -0.121 -1.051 -0.698 0.728 0.637 RESID 125 (V): -2.183 0.227 -0.500 -1.049 0.667 -0.477 RESID 126 (R): 1.185 -0.143 -0.679 0.985 -2.629 0.246 RESID 127 (N): ----- -0.094 -1.529 1.167 -1.324 ----- RESID 128 (D): -1.331 -0.069 -0.946 -1.078 -0.434 0.075 RESID 129 (L): 0.242 0.338 0.574 -0.692 -0.370 0.229 RESID 130 (V): -4.991 0.166 -0.669 -0.191 -1.131 0.272 RESID 131 (V): ----- -0.449 ----- 0.999 -1.440 ----- RESID 132 (I): ----- -0.059 0.567 0.429 -0.818 ----- RESID 133 (I): -0.437 0.200 0.078 1.395 1.429 -0.050 RESID 134 (D): 4.603 -0.241 -2.038 0.338 -0.430 0.212 RESID 135 (E): -3.136 0.292 -0.948 -0.385 0.464 -0.668 RESID 136 (Q): 0.429 0.529 -0.476 -0.805 0.584 0.985 RESID 137 (K): 0.102 0.408 -1.638 0.929 -0.120 0.303 RESID 138 (L): -1.587 0.148 -1.919 -0.648 1.228 -0.198 RESID 139 (T): -0.450 0.177 -1.273 0.588 0.002 0.566 RESID 140 (L): 1.269 0.410 -1.443 -0.713 0.954 0.618 RESID 141 (I): 0.212 0.310 -0.094 -0.989 -1.312 0.505 RESID 142 (R): -0.161 0.262 -0.905 -0.652 -0.578 -0.165 DATA CS_STAT_INFO N RMS: 2.290 ppm Count: 127 Average Difference: 0.650 +/- 2.205 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 150 Average Difference: 0.015 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 1.148 ppm Count: 125 Average Difference: 0.458 +/- 1.057 ppm DATA CS_STAT_INFO CA RMS: 0.894 ppm Count: 143 Average Difference: 0.141 +/- 0.885 ppm DATA CS_STAT_INFO CB RMS: 1.033 ppm Count: 135 Average Difference: 0.197 +/- 1.018 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 127 Average Difference: -0.045 +/- 0.477 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID -2 (G): N 110.000 110.000 110.563 -0.563 RESID -2 (G): CA 45.150 45.150 44.800 0.350 RESID -2 (G): H 8.390 8.390 8.118 0.272 RESID -1 (V): N 119.730 119.730 122.943 -3.213 RESID -1 (V): HA 4.040 4.040 4.218 -0.178 RESID -1 (V): C 175.880 175.880 176.002 -0.122 RESID -1 (V): CA 62.110 62.110 61.956 0.154 RESID -1 (V): CB 32.760 32.760 32.999 -0.239 RESID -1 (V): H 7.870 7.870 8.332 -0.462 RESID 0 (I): N 125.570 125.570 125.406 0.164 RESID 0 (I): HA 4.090 4.090 4.401 -0.311 RESID 0 (I): C 175.850 175.850 175.761 0.089 RESID 0 (I): CA 60.800 60.800 60.787 0.013 RESID 0 (I): CB 38.470 38.470 38.521 -0.051 RESID 0 (I): H 8.230 8.230 8.300 -0.070 RESID 1 (M): N 125.930 125.930 126.025 -0.095 RESID 1 (M): HA 4.540 4.540 4.726 -0.186 RESID 1 (M): C 174.830 174.830 175.131 -0.301 RESID 1 (M): CA 54.790 54.790 55.384 -0.594 RESID 1 (M): CB 32.640 32.640 33.385 -0.745 RESID 1 (M): H 8.370 8.370 8.498 -0.128 RESID 2 (S): N 116.400 116.400 115.929 0.471 RESID 2 (S): HA 5.030 5.030 5.015 0.015 RESID 2 (S): C 174.330 174.330 173.490 0.840 RESID 2 (S): CA 57.320 57.320 57.069 0.251 RESID 2 (S): CB 64.790 64.790 66.005 -1.215 RESID 2 (S): H 7.990 7.990 8.291 -0.301 RESID 3 (E): N 123.670 123.670 124.083 -0.413 RESID 3 (E): HA 5.250 5.250 5.437 -0.187 RESID 3 (E): C 172.980 172.980 173.740 -0.760 RESID 3 (E): CA 55.390 55.390 55.415 -0.025 RESID 3 (E): CB 33.910 33.910 34.506 -0.596 RESID 3 (E): H 9.430 9.430 8.635 0.795 RESID 4 (L): N 125.350 125.350 126.736 -1.386 RESID 4 (L): HA 4.870 4.870 4.914 -0.044 RESID 4 (L): C 174.000 174.000 174.523 -0.523 RESID 4 (L): CA 53.020 53.020 53.850 -0.830 RESID 4 (L): CB 46.040 46.040 45.802 0.238 RESID 4 (L): H 8.930 8.930 8.631 0.299 RESID 5 (K): N 124.640 124.640 126.877 -2.237 RESID 5 (K): HA 5.360 5.360 4.891 0.469 RESID 5 (K): C 175.660 175.660 175.374 0.286 RESID 5 (K): CA 54.940 54.940 55.366 -0.426 RESID 5 (K): CB 34.280 34.280 33.657 0.623 RESID 5 (K): H 8.840 8.840 8.429 0.411 RESID 6 (L): N 123.460 123.460 125.057 -1.597 RESID 6 (L): HA 5.430 5.430 5.159 0.271 RESID 6 (L): C 174.630 174.630 175.206 -0.576 RESID 6 (L): CA 52.900 52.900 53.431 -0.530 RESID 6 (L): CB 46.910 46.910 45.466 1.444 RESID 6 (L): H 8.820 8.820 8.367 0.453 RESID 7 (K): N 122.230 122.230 121.775 0.455 RESID 7 (K): HA 5.490 5.490 5.049 0.441 RESID 7 (K): CA 52.270 52.270 53.090 -0.820 RESID 7 (K): CB 37.500 37.500 37.006 0.494 RESID 7 (K): H 9.110 9.110 8.519 0.591 RESID 8 (P): HA 4.100 4.100 4.659 -0.559 RESID 8 (P): CA 62.440 62.440 62.367 0.073 RESID 8 (P): CB 30.640 30.640 32.791 -2.151 RESID 9 (L): N 123.250 123.250 121.329 1.921 RESID 9 (L): HA 4.320 4.320 4.431 -0.111 RESID 9 (L): CA 57.680 57.680 57.183 0.497 RESID 9 (L): CB 38.760 38.760 39.970 -1.210 RESID 9 (L): H 8.490 8.490 7.988 0.502 RESID 10 (P): HA 4.530 4.530 4.420 0.110 RESID 10 (P): CA 62.880 62.880 62.119 0.761 RESID 10 (P): CB 31.420 31.420 32.013 -0.593 RESID 11 (K): N 119.160 119.160 122.187 -3.027 RESID 11 (K): HA 4.110 4.110 4.327 -0.217 RESID 11 (K): C 175.680 175.680 176.036 -0.356 RESID 11 (K): CA 56.210 56.210 56.157 0.053 RESID 11 (K): CB 30.660 30.660 31.970 -1.310 RESID 11 (K): H 8.180 8.180 8.377 -0.197 RESID 12 (V): N 121.820 121.820 122.110 -0.290 RESID 12 (V): HA 4.280 4.280 4.310 -0.030 RESID 12 (V): C 173.690 173.690 174.661 -0.971 RESID 12 (V): CA 59.830 59.830 60.856 -1.026 RESID 12 (V): CB 34.550 34.550 34.764 -0.214 RESID 12 (V): H 7.530 7.530 8.142 -0.612 RESID 13 (E): N 125.610 125.610 125.506 0.104 RESID 13 (E): HA 4.330 4.330 4.383 -0.053 RESID 13 (E): C 175.390 175.390 175.440 -0.050 RESID 13 (E): CA 55.220 55.220 55.878 -0.658 RESID 13 (E): CB 29.970 29.970 30.071 -0.101 RESID 13 (E): H 8.270 8.270 8.494 -0.224 RESID 14 (L): N 125.880 125.880 128.180 -2.300 RESID 14 (L): HA 4.520 4.520 4.573 -0.053 RESID 14 (L): CA 51.660 51.660 52.024 -0.364 RESID 14 (L): CB 41.750 41.750 41.840 -0.090 RESID 14 (L): H 8.480 8.480 8.260 0.220 RESID 15 (P): HA 4.760 4.760 4.606 0.154 RESID 15 (P): CA 61.330 61.330 61.991 -0.661 RESID 15 (P): CB 31.060 31.060 31.369 -0.309 RESID 16 (P): HA 4.390 4.390 4.238 0.152 RESID 16 (P): CA 64.550 64.550 65.119 -0.569 RESID 16 (P): CB 31.770 31.770 31.830 -0.060 RESID 17 (D): N 115.820 115.820 116.423 -0.603 RESID 17 (D): HA 4.620 4.620 4.620 0.000 RESID 17 (D): C 177.100 177.100 177.281 -0.181 RESID 17 (D): CA 53.890 53.890 53.997 -0.107 RESID 17 (D): CB 39.120 39.120 39.003 0.117 RESID 17 (D): H 8.560 8.560 8.729 -0.169 RESID 18 (F): N 119.610 119.610 122.182 -2.572 RESID 18 (F): HA 4.180 4.180 4.127 0.053 RESID 18 (F): C 176.740 176.740 176.608 0.132 RESID 18 (F): CA 61.020 61.020 62.097 -1.077 RESID 18 (F): CB 39.230 39.230 39.460 -0.230 RESID 18 (F): H 7.940 7.940 7.775 0.165 RESID 19 (V): N 116.370 116.370 117.463 -1.093 RESID 19 (V): HA 3.350 3.350 3.521 -0.171 RESID 19 (V): C 176.400 176.400 177.567 -1.167 RESID 19 (V): CA 66.510 66.510 66.536 -0.026 RESID 19 (V): CB 31.020 31.020 31.418 -0.398 RESID 19 (V): H 8.010 8.010 8.156 -0.146 RESID 20 (D): N 119.190 119.190 119.237 -0.047 RESID 20 (D): HA 4.310 4.310 4.331 -0.021 RESID 20 (D): C 178.360 178.360 178.221 0.139 RESID 20 (D): CA 57.110 57.110 57.460 -0.350 RESID 20 (D): CB 40.450 40.450 40.794 -0.344 RESID 20 (D): H 7.420 7.420 8.131 -0.711 RESID 21 (V): N 119.830 119.830 120.031 -0.201 RESID 21 (V): HA 3.510 3.510 3.591 -0.081 RESID 21 (V): C 178.100 178.100 177.843 0.257 RESID 21 (V): CA 65.570 65.570 66.386 -0.816 RESID 21 (V): CB 31.410 31.410 31.321 0.089 RESID 21 (V): H 7.190 7.190 7.418 -0.228 RESID 22 (I): N 118.490 118.490 119.091 -0.601 RESID 22 (I): HA 3.170 3.170 3.433 -0.263 RESID 22 (I): C 176.660 176.660 178.091 -1.431 RESID 22 (I): CA 65.220 65.220 63.699 1.521 RESID 22 (I): CB 37.500 37.500 36.188 1.312 RESID 22 (I): H 7.660 7.660 7.495 0.165 RESID 23 (R): N 118.260 118.260 120.512 -2.252 RESID 23 (R): HA 3.380 3.380 3.919 -0.539 RESID 23 (R): C 178.060 178.060 178.823 -0.763 RESID 23 (R): CA 60.570 60.570 60.013 0.557 RESID 23 (R): CB 30.070 30.070 30.109 -0.039 RESID 23 (R): H 7.830 7.830 7.731 0.099 RESID 24 (I): N 116.750 116.750 119.437 -2.687 RESID 24 (I): HA 3.720 3.720 3.703 0.017 RESID 24 (I): C 179.090 179.090 178.204 0.886 RESID 24 (I): CA 64.060 64.060 64.490 -0.430 RESID 24 (I): CB 38.030 38.030 37.735 0.295 RESID 24 (I): H 7.350 7.350 7.628 -0.278 RESID 25 (K): N 118.700 118.700 118.242 0.458 RESID 25 (K): HA 4.090 4.090 4.036 0.054 RESID 25 (K): C 178.560 178.560 178.677 -0.117 RESID 25 (K): CA 57.650 57.650 58.244 -0.594 RESID 25 (K): CB 32.090 32.090 32.468 -0.378 RESID 25 (K): H 7.880 7.880 7.695 0.185 RESID 26 (L): N 116.380 116.380 118.123 -1.743 RESID 26 (L): HA 4.230 4.230 4.184 0.046 RESID 26 (L): C 175.880 175.880 177.015 -1.135 RESID 26 (L): CA 54.090 54.090 55.977 -1.887 RESID 26 (L): CB 43.310 43.310 42.736 0.574 RESID 26 (L): H 7.860 7.860 7.864 -0.004 RESID 27 (Q): N 119.210 119.210 117.136 2.074 RESID 27 (Q): HA 3.530 3.530 3.844 -0.314 RESID 27 (Q): C 177.480 177.480 177.145 0.335 RESID 27 (Q): CA 58.370 58.370 57.363 1.007 RESID 27 (Q): CB 28.300 28.300 28.700 -0.400 RESID 27 (Q): H 7.190 7.190 7.577 -0.387 RESID 28 (G): N 113.490 113.490 113.642 -0.152 RESID 28 (G): C 174.070 174.070 174.401 -0.331 RESID 28 (G): CA 45.280 45.280 45.012 0.268 RESID 28 (G): H 8.940 8.940 8.768 0.172 RESID 29 (K): N 122.060 122.060 122.745 -0.685 RESID 29 (K): HA 4.400 4.400 4.651 -0.251 RESID 29 (K): C 175.560 175.560 175.406 0.154 RESID 29 (K): CA 55.660 55.660 55.267 0.392 RESID 29 (K): CB 32.870 32.870 34.074 -1.204 RESID 29 (K): H 8.350 8.350 7.820 0.530 RESID 30 (T): N 118.150 118.150 116.769 1.381 RESID 30 (T): HA 5.330 5.330 5.045 0.285 RESID 30 (T): C 174.860 174.860 174.489 0.371 RESID 30 (T): CA 62.040 62.040 61.712 0.328 RESID 30 (T): CB 69.420 69.420 69.952 -0.532 RESID 30 (T): H 8.410 8.410 8.283 0.127 RESID 31 (V): N 122.510 122.510 121.303 1.207 RESID 31 (V): HA 4.570 4.570 4.621 -0.051 RESID 31 (V): C 172.970 172.970 173.910 -0.940 RESID 31 (V): CA 59.450 59.450 60.388 -0.938 RESID 31 (V): CB 35.880 35.880 35.267 0.613 RESID 31 (V): H 9.140 9.140 8.874 0.266 RESID 32 (R): N 120.640 120.640 122.681 -2.041 RESID 32 (R): HA 4.750 4.750 4.782 -0.032 RESID 32 (R): C 175.650 175.650 175.610 0.040 RESID 32 (R): CA 53.650 53.650 54.335 -0.685 RESID 32 (R): CB 33.870 33.870 34.512 -0.642 RESID 32 (R): H 8.420 8.420 8.970 -0.550 RESID 33 (T): N 118.590 118.590 117.399 1.191 RESID 33 (T): HA 3.410 3.410 3.831 -0.421 RESID 33 (T): C 175.020 175.020 176.144 -1.124 RESID 33 (T): CA 65.660 65.660 64.871 0.789 RESID 33 (T): CB 69.400 69.400 68.518 0.882 RESID 33 (T): H 8.370 8.370 8.537 -0.167 RESID 34 (G): N 117.350 117.350 116.212 1.138 RESID 34 (G): C 174.350 174.350 174.428 -0.078 RESID 34 (G): CA 45.000 45.000 44.717 0.283 RESID 34 (G): H 9.090 9.090 8.656 0.434 RESID 35 (D): N 122.240 122.240 123.249 -1.009 RESID 35 (D): HA 4.470 4.470 4.714 -0.244 RESID 35 (D): C 174.570 174.570 175.341 -0.771 RESID 35 (D): CA 55.570 55.570 55.557 0.013 RESID 35 (D): CB 41.680 41.680 41.871 -0.191 RESID 35 (D): H 8.010 8.010 7.838 0.172 RESID 36 (V): N 119.860 119.860 120.458 -0.598 RESID 36 (V): HA 4.950 4.950 4.801 0.149 RESID 36 (V): C 176.330 176.330 175.732 0.598 RESID 36 (V): CA 61.710 61.710 61.088 0.622 RESID 36 (V): CB 32.900 32.900 34.161 -1.261 RESID 36 (V): H 8.330 8.330 8.241 0.089 RESID 37 (I): N 124.990 124.990 127.440 -2.450 RESID 37 (I): HA 4.630 4.630 4.536 0.094 RESID 37 (I): C 174.400 174.400 174.895 -0.495 RESID 37 (I): CA 58.990 58.990 60.396 -1.406 RESID 37 (I): CB 41.810 41.810 41.602 0.208 RESID 37 (I): H 9.160 9.160 8.674 0.486 RESID 38 (G): N 112.060 112.060 112.505 -0.445 RESID 38 (G): C 172.920 172.920 173.710 -0.790 RESID 38 (G): CA 44.580 44.580 44.330 0.250 RESID 38 (G): H 8.660 8.660 8.460 0.200 RESID 39 (I): N 123.220 123.220 124.838 -1.618 RESID 39 (I): HA 4.370 4.370 4.437 -0.067 RESID 39 (I): C 174.500 174.500 175.229 -0.729 RESID 39 (I): CA 59.550 59.550 60.602 -1.052 RESID 39 (I): CB 41.300 41.300 41.421 -0.121 RESID 39 (I): H 8.810 8.810 8.427 0.383 RESID 40 (S): N 121.430 121.430 121.933 -0.503 RESID 40 (S): HA 4.830 4.830 4.956 -0.126 RESID 40 (S): C 174.130 174.130 174.167 -0.037 RESID 40 (S): CA 57.770 57.770 57.658 0.112 RESID 40 (S): CB 63.040 63.040 63.872 -0.832 RESID 40 (S): H 8.540 8.540 8.703 -0.163 RESID 41 (I): N 127.060 127.060 128.479 -1.419 RESID 41 (I): HA 4.290 4.290 4.401 -0.111 RESID 41 (I): C 175.280 175.280 175.692 -0.412 RESID 41 (I): CA 60.250 60.250 60.981 -0.731 RESID 41 (I): CB 39.840 39.840 40.435 -0.595 RESID 41 (I): H 8.930 8.930 8.598 0.332 RESID 42 (L): N 126.770 126.770 129.618 -2.848 RESID 42 (L): HA 3.890 3.890 3.986 -0.096 RESID 42 (L): C 177.130 177.130 177.079 0.051 RESID 42 (L): CA 55.560 55.560 55.596 -0.036 RESID 42 (L): CB 39.370 39.370 41.380 -2.010 RESID 42 (L): H 9.380 9.380 9.018 0.362 RESID 43 (G): N 103.820 103.820 104.692 -0.872 RESID 43 (G): C 173.690 173.690 173.734 -0.044 RESID 43 (G): CA 45.340 45.340 45.182 0.158 RESID 43 (G): H 8.310 8.310 8.774 -0.464 RESID 44 (K): N 121.160 121.160 120.209 0.951 RESID 44 (K): HA 4.560 4.560 4.539 0.021 RESID 44 (K): C 174.550 174.550 175.007 -0.457 RESID 44 (K): CA 54.140 54.140 55.236 -1.096 RESID 44 (K): CB 34.620 34.620 35.061 -0.441 RESID 44 (K): H 7.730 7.730 7.668 0.062 RESID 45 (E): N 124.090 124.090 126.513 -2.423 RESID 45 (E): HA 4.280 4.280 4.466 -0.186 RESID 45 (E): C 175.730 175.730 175.500 0.230 RESID 45 (E): CA 56.730 56.730 56.163 0.567 RESID 45 (E): CB 30.070 30.070 30.708 -0.638 RESID 45 (E): H 8.490 8.490 8.655 -0.165 RESID 46 (V): N 129.960 129.960 127.594 2.366 RESID 46 (V): HA 4.030 4.030 4.313 -0.283 RESID 46 (V): C 174.610 174.610 173.855 0.755 RESID 46 (V): CA 61.680 61.680 59.810 1.870 RESID 46 (V): CB 33.880 33.880 34.558 -0.678 RESID 46 (V): H 8.920 8.920 8.542 0.378 RESID 47 (K): N 124.790 124.790 128.124 -3.334 RESID 47 (K): HA 5.120 5.120 4.886 0.234 RESID 47 (K): C 175.380 175.380 175.549 -0.169 RESID 47 (K): CA 55.200 55.200 54.513 0.687 RESID 47 (K): CB 34.670 34.670 33.360 1.310 RESID 47 (K): H 7.860 7.860 8.456 -0.596 RESID 48 (F): N 118.270 118.270 123.432 -5.162 RESID 48 (F): HA 4.960 4.960 4.823 0.137 RESID 48 (F): C 173.950 173.950 174.574 -0.624 RESID 48 (F): CA 55.910 55.910 57.115 -1.205 RESID 48 (F): CB 42.950 42.950 42.098 0.852 RESID 48 (F): H 9.270 9.270 8.858 0.412 RESID 49 (K): N 121.960 121.960 123.263 -1.303 RESID 49 (K): HA 4.910 4.910 4.860 0.050 RESID 49 (K): C 176.230 176.230 175.508 0.722 RESID 49 (K): CA 53.910 53.910 54.644 -0.734 RESID 49 (K): CB 35.170 35.170 36.012 -0.842 RESID 49 (K): H 9.170 9.170 8.702 0.468 RESID 50 (V): N 127.140 127.140 127.187 -0.047 RESID 50 (V): HA 4.170 4.170 4.066 0.104 RESID 50 (V): C 175.500 175.500 176.378 -0.878 RESID 50 (V): CA 61.980 61.980 63.230 -1.250 RESID 50 (V): CB 29.490 29.490 30.223 -0.733 RESID 50 (V): H 9.400 9.400 8.344 1.056 RESID 51 (V): N 132.840 132.840 129.090 3.750 RESID 51 (V): HA 3.650 3.650 3.881 -0.231 RESID 51 (V): C 176.440 176.440 175.877 0.563 RESID 51 (V): CA 64.930 64.930 65.537 -0.607 RESID 51 (V): CB 32.130 32.130 32.278 -0.148 RESID 51 (V): H 8.390 8.390 8.446 -0.056 RESID 52 (Q): N 114.500 114.500 114.579 -0.079 RESID 52 (Q): HA 4.270 4.270 4.436 -0.166 RESID 52 (Q): C 172.290 172.290 173.506 -1.216 RESID 52 (Q): CA 56.640 56.640 55.341 1.299 RESID 52 (Q): CB 32.630 32.630 32.185 0.445 RESID 52 (Q): H 7.470 7.470 7.483 -0.013 RESID 53 (A): N 131.410 131.410 128.326 3.084 RESID 53 (A): HA 4.830 4.830 4.811 0.019 RESID 53 (A): C 174.270 174.270 175.134 -0.864 RESID 53 (A): CA 50.800 50.800 50.542 0.258 RESID 53 (A): CB 20.100 20.100 21.730 -1.630 RESID 53 (A): H 8.200 8.200 8.410 -0.210 RESID 54 (Y): N 124.140 124.140 123.929 0.211 RESID 54 (Y): HA 4.540 4.540 4.966 -0.426 RESID 54 (Y): CA 54.270 54.270 55.618 -1.348 RESID 54 (Y): CB 41.360 41.360 42.041 -0.681 RESID 54 (Y): H 8.860 8.860 8.493 0.367 RESID 55 (P): HA 4.120 4.120 4.298 -0.178 RESID 55 (P): CA 63.450 63.450 62.402 1.048 RESID 55 (P): CB 34.170 34.170 33.045 1.125 RESID 56 (S): N 106.200 106.200 114.572 -8.372 RESID 56 (S): HA 4.720 4.720 4.861 -0.141 RESID 56 (S): CA 54.250 54.250 56.010 -1.760 RESID 56 (S): CB 64.530 64.530 64.658 -0.128 RESID 56 (S): H 7.380 7.380 8.081 -0.701 RESID 57 (P): HA 4.880 4.880 4.417 0.463 RESID 57 (P): CA 62.990 62.990 62.927 0.063 RESID 57 (P): CB 35.220 35.220 32.490 2.730 RESID 58 (L): N 120.480 120.480 123.906 -3.426 RESID 58 (L): HA 4.430 4.430 4.686 -0.256 RESID 58 (L): C 174.570 174.570 175.372 -0.802 RESID 58 (L): CA 53.900 53.900 53.915 -0.015 RESID 58 (L): CB 44.210 44.210 45.415 -1.205 RESID 58 (L): H 8.960 8.960 8.312 0.648 RESID 59 (R): N 125.180 125.180 126.152 -0.972 RESID 59 (R): HA 4.930 4.930 4.520 0.410 RESID 59 (R): C 175.460 175.460 175.482 -0.022 RESID 59 (R): CA 54.040 54.040 54.995 -0.955 RESID 59 (R): CB 30.550 30.550 31.319 -0.769 RESID 59 (R): H 8.130 8.130 8.589 -0.459 RESID 60 (V): N 128.170 128.170 128.444 -0.274 RESID 60 (V): HA 3.410 3.410 3.955 -0.545 RESID 60 (V): C 175.460 175.460 174.776 0.684 RESID 60 (V): CA 65.210 65.210 63.462 1.748 RESID 60 (V): CB 29.840 29.840 31.807 -1.967 RESID 60 (V): H 8.450 8.450 8.185 0.265 RESID 61 (E): N 127.670 127.670 126.815 0.855 RESID 61 (E): HA 4.870 4.870 4.627 0.243 RESID 61 (E): C 176.960 176.960 176.451 0.509 RESID 61 (E): CA 54.330 54.330 54.647 -0.317 RESID 61 (E): CB 33.280 33.280 33.559 -0.279 RESID 61 (E): H 8.620 8.620 7.858 0.762 RESID 62 (D): N 121.140 121.140 122.923 -1.783 RESID 62 (D): HA 4.150 4.150 4.286 -0.136 RESID 62 (D): C 177.460 177.460 176.488 0.972 RESID 62 (D): CA 57.620 57.620 56.998 0.622 RESID 62 (D): CB 40.360 40.360 40.474 -0.114 RESID 62 (D): H 8.700 8.700 8.876 -0.176 RESID 63 (R): N 112.890 112.890 117.148 -4.258 RESID 63 (R): HA 4.280 4.280 4.284 -0.004 RESID 63 (R): C 176.510 176.510 176.578 -0.068 RESID 63 (R): CA 55.450 55.450 56.575 -1.125 RESID 63 (R): CB 29.990 29.990 29.910 0.080 RESID 63 (R): H 7.760 7.760 7.883 -0.123 RESID 64 (T): N 120.650 120.650 118.449 2.201 RESID 64 (T): HA 4.020 4.020 4.268 -0.248 RESID 64 (T): C 173.810 173.810 174.297 -0.487 RESID 64 (T): CA 64.060 64.060 63.663 0.397 RESID 64 (T): CB 69.350 69.350 69.594 -0.244 RESID 64 (T): H 7.700 7.700 7.654 0.046 RESID 65 (K): N 130.950 130.950 127.884 3.066 RESID 65 (K): HA 4.270 4.270 4.496 -0.226 RESID 65 (K): C 174.560 174.560 175.423 -0.863 RESID 65 (K): CA 56.280 56.280 55.663 0.617 RESID 65 (K): CB 33.120 33.120 33.238 -0.118 RESID 65 (K): H 8.520 8.520 8.248 0.272 RESID 66 (I): N 128.020 128.020 125.551 2.469 RESID 66 (I): HA 4.850 4.850 4.788 0.062 RESID 66 (I): C 174.650 174.650 175.987 -1.337 RESID 66 (I): CA 59.820 59.820 60.313 -0.493 RESID 66 (I): CB 38.280 38.280 40.066 -1.786 RESID 66 (I): H 8.430 8.430 8.564 -0.134 RESID 67 (T): N 123.870 123.870 122.620 1.250 RESID 67 (T): HA 4.470 4.470 4.746 -0.276 RESID 67 (T): C 172.760 172.760 172.566 0.194 RESID 67 (T): CA 60.740 60.740 61.173 -0.433 RESID 67 (T): CB 71.320 71.320 71.068 0.252 RESID 67 (T): H 8.870 8.870 8.415 0.455 RESID 68 (L): N 127.070 127.070 128.512 -1.442 RESID 68 (L): HA 5.140 5.140 5.042 0.098 RESID 68 (L): C 176.610 176.610 176.178 0.432 RESID 68 (L): CA 53.280 53.280 53.778 -0.498 RESID 68 (L): CB 42.600 42.600 43.425 -0.825 RESID 68 (L): H 8.820 8.820 8.697 0.123 RESID 69 (V): N 124.120 124.120 127.827 -3.707 RESID 69 (V): HA 4.260 4.260 4.330 -0.070 RESID 69 (V): CA 61.350 61.350 62.128 -0.778 RESID 69 (V): CB 32.790 32.790 32.406 0.384 RESID 69 (V): H 8.800 8.800 8.413 0.387 RESID 70 (T): N 114.500 114.500 117.394 -2.894 RESID 70 (T): HA 4.410 4.410 4.571 -0.161 RESID 70 (T): CA 60.800 60.800 61.016 -0.216 RESID 70 (T): CB 69.650 69.650 70.529 -0.879 RESID 70 (T): H 8.160 8.160 8.266 -0.106 RESID 72 (P): HA 3.930 3.930 4.685 -0.755 RESID 72 (P): CA 64.520 64.520 62.741 1.779 RESID 72 (P): CB 34.140 34.140 32.647 1.493 RESID 73 (V): N 117.500 117.500 117.632 -0.132 RESID 73 (V): HA 4.520 4.520 4.373 0.147 RESID 73 (V): C 174.100 174.100 175.289 -1.189 RESID 73 (V): CA 60.010 60.010 59.949 0.061 RESID 73 (V): CB 33.330 33.330 33.430 -0.100 RESID 73 (V): H 7.410 7.410 7.827 -0.417 RESID 74 (D): N 124.500 124.500 122.176 2.324 RESID 74 (D): HA 4.910 4.910 4.899 0.011 RESID 74 (D): C 174.000 174.000 175.480 -1.480 RESID 74 (D): CA 53.450 53.450 53.751 -0.301 RESID 74 (D): CB 43.350 43.350 41.009 2.341 RESID 74 (D): H 8.290 8.290 8.369 -0.079 RESID 75 (V): N 122.400 122.400 123.884 -1.484 RESID 75 (V): HA 4.690 4.690 4.359 0.331 RESID 75 (V): C 174.600 174.600 175.169 -0.569 RESID 75 (V): CA 61.200 61.200 61.512 -0.312 RESID 75 (V): CB 33.330 33.330 32.668 0.662 RESID 75 (V): H 7.780 7.780 8.483 -0.703 RESID 76 (L): N 130.300 130.300 127.518 2.782 RESID 76 (L): HA 4.720 4.720 4.698 0.022 RESID 76 (L): C 174.400 174.400 176.026 -1.626 RESID 76 (L): CA 53.630 53.630 54.283 -0.653 RESID 76 (L): CB 44.960 44.960 43.666 1.294 RESID 76 (L): H 9.200 9.200 8.420 0.780 RESID 77 (E): N 118.600 118.600 122.091 -3.491 RESID 77 (E): HA 5.320 5.320 4.531 0.789 RESID 77 (E): C 174.900 174.900 175.033 -0.133 RESID 77 (E): CA 54.090 54.090 55.779 -1.688 RESID 77 (E): CB 34.200 34.200 32.014 2.186 RESID 77 (E): H 8.010 8.010 8.529 -0.519 RESID 78 (A): N 124.500 124.500 124.487 0.013 RESID 78 (A): HA 4.640 4.640 4.512 0.128 RESID 78 (A): C 175.500 175.500 176.505 -1.005 RESID 78 (A): CA 50.680 50.680 51.523 -0.843 RESID 78 (A): CB 20.810 20.810 20.366 0.444 RESID 78 (A): H 8.800 8.800 8.251 0.549 RESID 79 (K): HA 4.480 4.480 4.370 0.110 RESID 79 (K): C 174.700 174.700 175.586 -0.886 RESID 79 (K): CA 56.100 56.100 56.209 -0.109 RESID 79 (K): CB 30.940 30.940 32.727 -1.787 RESID 80 (I): N 127.300 127.300 125.014 2.286 RESID 80 (I): HA 4.080 4.080 4.255 -0.175 RESID 80 (I): C 172.700 172.700 175.022 -2.322 RESID 80 (I): CA 59.940 59.940 60.356 -0.416 RESID 80 (I): CB 40.930 40.930 39.326 1.604 RESID 80 (I): H 7.380 7.380 8.533 -1.153 RESID 81 (K): HA 4.280 4.280 4.539 -0.259 RESID 81 (K): CA 56.120 56.120 55.861 0.259 RESID 81 (K): CB 32.750 32.750 32.941 -0.190 RESID 82 (G): N 113.000 113.000 112.258 0.742 RESID 82 (G): C 174.600 174.600 174.151 0.449 RESID 82 (G): CA 46.870 46.870 44.615 2.255 RESID 82 (G): H 8.210 8.210 8.739 -0.529 RESID 83 (I): N 121.200 121.200 119.217 1.983 RESID 83 (I): HA 3.340 3.340 3.849 -0.509 RESID 83 (I): C 175.000 175.000 176.412 -1.412 RESID 83 (I): CA 64.710 64.710 62.200 2.510 RESID 83 (I): CB 37.490 37.490 37.775 -0.285 RESID 83 (I): H 8.350 8.350 8.151 0.199 RESID 84 (K): N 129.400 129.400 128.936 0.464 RESID 84 (K): HA 4.490 4.490 4.346 0.144 RESID 84 (K): C 175.000 175.000 176.302 -1.302 RESID 84 (K): CA 56.070 56.070 57.126 -1.056 RESID 84 (K): CB 34.490 34.490 33.979 0.511 RESID 84 (K): H 9.160 9.160 8.624 0.536 RESID 85 (D): N 117.500 117.500 117.625 -0.125 RESID 85 (D): HA 4.780 4.780 4.944 -0.164 RESID 85 (D): C 173.200 173.200 173.781 -0.581 RESID 85 (D): CA 53.090 53.090 53.849 -0.759 RESID 85 (D): CB 44.490 44.490 45.401 -0.911 RESID 85 (D): H 7.990 7.990 7.769 0.221 RESID 86 (V): N 119.400 119.400 121.664 -2.264 RESID 86 (V): HA 5.170 5.170 4.505 0.665 RESID 86 (V): C 172.500 172.500 175.197 -2.697 RESID 86 (V): CA 59.750 59.750 61.340 -1.590 RESID 86 (V): CB 35.160 35.160 34.232 0.928 RESID 86 (V): H 8.210 8.210 8.500 -0.290 RESID 87 (I): N 127.100 127.100 128.102 -1.002 RESID 87 (I): HA 4.210 4.210 4.459 -0.249 RESID 87 (I): C 173.600 173.600 174.421 -0.821 RESID 87 (I): CA 60.470 60.470 60.300 0.170 RESID 87 (I): CB 41.490 41.490 40.492 0.998 RESID 87 (I): H 9.190 9.190 8.749 0.441 RESID 88 (L): N 125.700 125.700 129.148 -3.448 RESID 88 (L): HA 5.040 5.040 4.737 0.303 RESID 88 (L): C 174.500 174.500 175.199 -0.699 RESID 88 (L): CA 52.940 52.940 54.214 -1.274 RESID 88 (L): CB 43.510 43.510 44.285 -0.775 RESID 88 (L): H 7.840 7.840 8.447 -0.607 RESID 89 (D): N 127.800 127.800 125.242 2.558 RESID 89 (D): HA 4.770 4.770 5.025 -0.255 RESID 89 (D): C 174.100 174.100 176.214 -2.114 RESID 89 (D): CA 52.620 52.620 52.620 0.000 RESID 89 (D): CB 44.070 44.070 44.387 -0.317 RESID 89 (D): H 8.280 8.280 8.758 -0.478 RESID 90 (E): N 122.400 122.400 123.381 -0.981 RESID 90 (E): HA 3.850 3.850 4.027 -0.177 RESID 90 (E): CA 58.830 58.830 59.037 -0.207 RESID 90 (E): CB 29.410 29.410 29.914 -0.504 RESID 90 (E): H 8.980 8.980 8.585 0.395 RESID 91 (N): HA 4.280 4.280 4.879 -0.599 RESID 91 (N): C 173.600 173.600 173.460 0.140 RESID 91 (N): CA 54.160 54.160 52.898 1.262 RESID 91 (N): CB 39.900 39.900 40.562 -0.662 RESID 92 (L): N 117.400 117.400 119.541 -2.141 RESID 92 (L): HA 5.030 5.030 4.743 0.287 RESID 92 (L): C 174.700 174.700 174.179 0.521 RESID 92 (L): CA 53.700 53.700 54.668 -0.968 RESID 92 (L): CB 47.250 47.250 47.043 0.207 RESID 92 (L): H 7.110 7.110 7.815 -0.705 RESID 93 (I): N 121.300 121.300 121.325 -0.025 RESID 93 (I): HA 4.450 4.450 4.553 -0.103 RESID 93 (I): C 174.000 174.000 174.341 -0.341 RESID 93 (I): CA 60.970 60.970 60.725 0.245 RESID 93 (I): CB 40.630 40.630 40.573 0.057 RESID 93 (I): H 8.450 8.450 8.556 -0.106 RESID 94 (V): N 128.000 128.000 127.568 0.432 RESID 94 (V): HA 4.840 4.840 4.965 -0.125 RESID 94 (V): C 174.000 174.000 174.650 -0.650 RESID 94 (V): CA 61.100 61.100 60.522 0.578 RESID 94 (V): CB 32.120 32.120 33.739 -1.619 RESID 94 (V): H 8.970 8.970 8.438 0.532 RESID 95 (V): N 127.700 127.700 127.480 0.220 RESID 95 (V): HA 4.670 4.670 4.587 0.083 RESID 95 (V): C 173.300 173.300 174.587 -1.287 RESID 95 (V): CA 60.840 60.840 61.177 -0.337 RESID 95 (V): CB 34.240 34.240 34.991 -0.751 RESID 95 (V): H 9.420 9.420 8.514 0.906 RESID 96 (I): N 126.000 126.000 126.732 -0.732 RESID 96 (I): HA 5.220 5.220 4.961 0.259 RESID 96 (I): C 177.100 177.100 175.590 1.510 RESID 96 (I): CA 59.570 59.570 59.844 -0.274 RESID 96 (I): CB 40.750 40.750 40.434 0.316 RESID 96 (I): H 8.460 8.460 8.665 -0.205 RESID 97 (T): N 118.100 118.100 117.585 0.515 RESID 97 (T): HA 5.250 5.250 4.838 0.411 RESID 97 (T): C 176.300 176.300 175.616 0.684 RESID 97 (T): CA 59.650 59.650 59.914 -0.264 RESID 97 (T): CB 71.890 71.890 71.589 0.301 RESID 97 (T): H 9.050 9.050 8.507 0.543 RESID 98 (E): N 120.100 120.100 123.326 -3.226 RESID 98 (E): HA 4.120 4.120 3.958 0.162 RESID 98 (E): C 176.200 176.200 177.225 -1.025 RESID 98 (E): CA 57.890 57.890 59.335 -1.445 RESID 98 (E): CB 29.530 29.530 29.627 -0.097 RESID 98 (E): H 9.220 9.220 8.361 0.859 RESID 99 (E): HA 4.150 4.150 4.314 -0.164 RESID 99 (E): C 174.200 174.200 175.742 -1.542 RESID 99 (E): CA 58.210 58.210 56.132 2.078 RESID 99 (E): CB 29.870 29.870 29.252 0.618 RESID 100 (N): N 113.200 113.200 115.318 -2.118 RESID 100 (N): HA 4.110 4.110 4.427 -0.317 RESID 100 (N): C 173.700 173.700 173.455 0.245 RESID 100 (N): CA 54.400 54.400 54.575 -0.175 RESID 100 (N): CB 35.860 35.860 36.333 -0.473 RESID 100 (N): H 8.020 8.020 8.010 0.010 RESID 101 (E): N 115.500 115.500 118.090 -2.590 RESID 101 (E): HA 5.150 5.150 4.735 0.415 RESID 101 (E): C 174.900 174.900 174.383 0.517 RESID 101 (E): CA 55.050 55.050 54.834 0.216 RESID 101 (E): CB 31.400 31.400 33.550 -2.150 RESID 101 (E): H 7.230 7.230 7.314 -0.084 RESID 102 (V): N 122.700 122.700 124.565 -1.865 RESID 102 (V): HA 4.920 4.920 4.618 0.302 RESID 102 (V): C 173.700 173.700 174.091 -0.391 RESID 102 (V): CA 60.920 60.920 61.246 -0.326 RESID 102 (V): CB 33.810 33.810 33.810 0.000 RESID 102 (V): H 8.710 8.710 8.615 0.095 RESID 103 (L): N 127.300 127.300 128.231 -0.931 RESID 103 (L): HA 4.300 4.300 4.720 -0.420 RESID 103 (L): C 174.500 174.500 175.163 -0.663 RESID 103 (L): CA 53.820 53.820 53.947 -0.127 RESID 103 (L): H 9.140 9.140 8.407 0.733 RESID 104 (I): N 122.200 122.200 121.370 0.830 RESID 104 (I): HA 4.740 4.740 4.666 0.074 RESID 104 (I): C 173.600 173.600 174.360 -0.760 RESID 104 (I): CA 60.220 60.220 60.426 -0.206 RESID 104 (I): CB 39.150 39.150 39.615 -0.466 RESID 104 (I): H 8.470 8.470 8.306 0.164 RESID 105 (F): N 126.600 126.600 125.009 1.591 RESID 105 (F): HA 5.570 5.570 5.666 -0.096 RESID 105 (F): C 175.800 175.800 175.192 0.608 RESID 105 (F): CA 55.450 55.450 55.766 -0.315 RESID 105 (F): CB 43.670 43.670 42.496 1.173 RESID 105 (F): H 9.330 9.330 9.045 0.285 RESID 106 (N): N 116.000 116.000 118.359 -2.359 RESID 106 (N): HA 5.470 5.470 5.046 0.424 RESID 106 (N): C 176.700 176.700 177.078 -0.378 RESID 106 (N): CA 50.500 50.500 51.257 -0.757 RESID 106 (N): CB 38.600 38.600 39.462 -0.862 RESID 106 (N): H 7.710 7.710 8.256 -0.546 RESID 107 (Q): N 114.500 114.500 119.774 -5.274 RESID 107 (Q): HA 3.890 3.890 4.032 -0.142 RESID 107 (Q): C 173.700 173.700 176.071 -2.371 RESID 107 (Q): CA 57.510 57.510 58.854 -1.344 RESID 107 (Q): CB 27.090 27.090 28.391 -1.301 RESID 107 (Q): H 8.040 8.040 8.820 -0.780 RESID 108 (N): N 115.800 115.800 115.936 -0.136 RESID 108 (N): HA 4.670 4.670 4.617 0.053 RESID 108 (N): C 173.600 173.600 175.507 -1.907 RESID 108 (N): CA 52.090 52.090 53.070 -0.980 RESID 108 (N): CB 38.860 38.860 38.322 0.538 RESID 108 (N): H 7.440 7.440 8.157 -0.717 RESID 109 (L): N 115.200 115.200 119.984 -4.784 RESID 109 (L): HA 3.530 3.530 3.890 -0.360 RESID 109 (L): C 174.700 174.700 174.935 -0.235 RESID 109 (L): CA 55.770 55.770 56.076 -0.306 RESID 109 (L): CB 38.700 38.700 40.024 -1.324 RESID 109 (L): H 8.220 8.220 7.659 0.561 RESID 110 (E): N 117.600 117.600 118.561 -0.961 RESID 110 (E): HA 4.420 4.420 4.744 -0.324 RESID 110 (E): C 175.800 175.800 175.673 0.127 RESID 110 (E): CA 55.180 55.180 54.623 0.557 RESID 110 (E): CB 28.820 28.820 32.294 -3.474 RESID 110 (E): H 7.550 7.550 8.215 -0.665 RESID 111 (E): N 125.900 125.900 121.774 4.126 RESID 111 (E): HA 3.830 3.830 4.109 -0.279 RESID 111 (E): C 175.400 175.400 176.255 -0.855 RESID 111 (E): CA 56.640 56.640 57.630 -0.990 RESID 111 (E): CB 30.620 30.620 29.746 0.874 RESID 111 (E): H 8.350 8.350 8.865 -0.515 RESID 112 (L): N 128.000 128.000 126.294 1.706 RESID 112 (L): HA 4.270 4.270 4.527 -0.257 RESID 112 (L): C 176.100 176.100 176.926 -0.826 RESID 112 (L): CA 55.030 55.030 55.304 -0.274 RESID 112 (L): CB 42.770 42.770 43.955 -1.185 RESID 112 (L): H 9.110 9.110 8.224 0.886 RESID 113 (Y): N 116.300 116.300 119.581 -3.281 RESID 113 (Y): HA 4.330 4.330 4.652 -0.322 RESID 113 (Y): C 171.700 171.700 172.841 -1.141 RESID 113 (Y): CA 57.960 57.960 57.567 0.393 RESID 113 (Y): CB 41.720 41.720 42.092 -0.372 RESID 113 (Y): H 7.250 7.250 7.494 -0.244 RESID 114 (R): N 126.200 126.200 124.076 2.124 RESID 114 (R): HA 5.020 5.020 5.051 -0.031 RESID 114 (R): C 173.500 173.500 174.058 -0.558 RESID 114 (R): CA 54.620 54.620 54.557 0.063 RESID 114 (R): CB 33.450 33.450 32.764 0.686 RESID 114 (R): H 6.560 6.560 7.744 -1.184 RESID 115 (G): N 111.300 111.300 110.770 0.530 RESID 115 (G): C 178.100 178.100 171.496 6.604 RESID 115 (G): CA 44.410 44.410 44.362 0.048 RESID 115 (G): H 8.320 8.320 8.292 0.028 RESID 116 (K): HA 4.770 4.770 4.409 0.361 RESID 116 (K): C 174.400 174.400 174.701 -0.301 RESID 116 (K): CA 55.190 55.190 55.102 0.088 RESID 116 (K): CB 34.340 34.340 35.135 -0.795 RESID 117 (F): N 125.800 125.800 123.908 1.892 RESID 117 (F): HA 4.550 4.550 4.870 -0.320 RESID 117 (F): C 174.000 174.000 176.287 -2.287 RESID 117 (F): CA 56.850 56.850 56.134 0.716 RESID 117 (F): CB 41.160 41.160 40.344 0.816 RESID 117 (F): H 8.090 8.090 8.417 -0.327 RESID 119 (N): HA 4.660 4.660 4.786 -0.126 RESID 119 (N): C 173.500 173.500 174.140 -0.640 RESID 119 (N): CA 52.480 52.480 52.566 -0.087 RESID 119 (N): CB 38.190 38.190 38.543 -0.353 RESID 120 (L): N 120.200 120.200 122.143 -1.943 RESID 120 (L): HA 3.830 3.830 4.174 -0.344 RESID 120 (L): C 175.000 175.000 176.206 -1.206 RESID 120 (L): CA 56.270 56.270 56.306 -0.036 RESID 120 (L): CB 42.770 42.770 42.216 0.554 RESID 120 (L): H 6.900 6.900 7.676 -0.776 RESID 121 (N): N 124.200 124.200 124.685 -0.485 RESID 121 (N): HA 4.890 4.890 4.930 -0.040 RESID 121 (N): C 174.300 174.300 174.768 -0.468 RESID 121 (N): CA 53.880 53.880 54.310 -0.430 RESID 121 (N): CB 40.440 40.440 39.969 0.471 RESID 121 (N): H 8.900 8.900 8.599 0.301 RESID 122 (K): N 115.100 115.100 120.346 -5.246 RESID 122 (K): HA 4.470 4.470 4.619 -0.149 RESID 122 (K): C 172.500 172.500 174.051 -1.551 RESID 122 (K): CA 55.700 55.700 55.799 -0.099 RESID 122 (K): CB 35.660 35.660 36.203 -0.543 RESID 122 (K): H 7.410 7.410 7.789 -0.379 RESID 123 (V): N 121.500 121.500 121.275 0.225 RESID 123 (V): HA 4.820 4.820 4.543 0.277 RESID 123 (V): C 173.400 173.400 175.006 -1.606 RESID 123 (V): CA 60.690 60.690 61.449 -0.759 RESID 123 (V): CB 34.150 34.150 33.665 0.485 RESID 123 (V): H 7.730 7.730 8.410 -0.680 RESID 124 (L): N 126.600 126.600 129.386 -2.786 RESID 124 (L): HA 4.720 4.720 4.894 -0.174 RESID 124 (L): C 174.200 174.200 174.611 -0.411 RESID 124 (L): CA 53.380 53.380 54.593 -1.213 RESID 124 (L): CB 45.110 45.110 46.132 -1.022 RESID 124 (L): H 9.060 9.060 8.619 0.441 RESID 125 (V): N 120.300 120.300 123.953 -3.653 RESID 125 (V): HA 4.670 4.670 4.548 0.122 RESID 125 (V): C 174.700 174.700 174.915 -0.215 RESID 125 (V): CA 60.290 60.290 61.127 -0.836 RESID 125 (V): CB 34.250 34.250 33.732 0.518 RESID 125 (V): H 8.030 8.030 8.403 -0.373 RESID 126 (R): N 127.100 127.100 127.025 0.075 RESID 126 (R): HA 4.470 4.470 4.721 -0.251 RESID 126 (R): C 174.400 174.400 175.394 -0.994 RESID 126 (R): CA 55.830 55.830 55.090 0.740 RESID 126 (R): CB 31.300 31.300 33.599 -2.300 RESID 126 (R): H 8.630 8.630 8.460 0.170 RESID 127 (N): HA 4.290 4.290 4.269 0.021 RESID 127 (N): C 172.600 172.600 174.450 -1.850 RESID 127 (N): CA 56.060 56.060 55.863 0.197 RESID 127 (N): CB 36.950 36.950 37.494 -0.544 RESID 128 (D): N 117.600 117.600 120.076 -2.476 RESID 128 (D): HA 4.450 4.450 4.665 -0.215 RESID 128 (D): C 174.000 174.000 174.748 -0.748 RESID 128 (D): CA 53.520 53.520 53.614 -0.094 RESID 128 (D): CB 39.810 39.810 41.458 -1.647 RESID 128 (D): H 8.560 8.560 8.335 0.225 RESID 129 (L): N 121.500 121.500 122.419 -0.919 RESID 129 (L): HA 5.070 5.070 4.714 0.356 RESID 129 (L): C 174.800 174.800 174.141 0.659 RESID 129 (L): CA 53.800 53.800 54.588 -0.788 RESID 129 (L): CB 45.120 45.120 44.957 0.163 RESID 129 (L): H 7.730 7.730 7.924 -0.194 RESID 130 (V): N 120.600 120.600 126.829 -6.229 RESID 130 (V): HA 4.710 4.710 4.392 0.318 RESID 130 (V): C 173.500 173.500 174.342 -0.842 RESID 130 (V): CA 60.520 60.520 61.509 -0.989 RESID 130 (V): CB 33.750 33.750 33.844 -0.094 RESID 130 (V): H 8.410 8.410 8.320 0.090 RESID 131 (V): HA 4.600 4.600 4.772 -0.172 RESID 131 (V): CA 60.590 60.590 61.086 -0.496 RESID 131 (V): CB 33.860 33.860 35.493 -1.633 RESID 132 (I): HA 4.300 4.300 4.463 -0.163 RESID 132 (I): C 174.900 174.900 174.295 0.605 RESID 132 (I): CA 60.480 60.480 60.288 0.192 RESID 132 (I): CB 40.050 40.050 40.871 -0.821 RESID 133 (I): N 126.200 126.200 126.999 -0.799 RESID 133 (I): HA 4.670 4.670 4.469 0.201 RESID 133 (I): C 174.200 174.200 174.114 0.086 RESID 133 (I): CA 59.930 59.930 58.617 1.313 RESID 133 (I): CB 39.120 39.120 38.075 1.045 RESID 133 (I): H 8.490 8.490 8.690 -0.200 RESID 134 (D): N 130.100 130.100 125.074 5.026 RESID 134 (D): HA 4.950 4.950 5.337 -0.387 RESID 134 (D): C 174.600 174.600 176.705 -2.105 RESID 134 (D): CA 52.390 52.390 52.144 0.246 RESID 134 (D): CB 43.370 43.370 44.104 -0.734 RESID 134 (D): H 8.360 8.360 8.169 0.191 RESID 135 (E): N 118.000 118.000 121.377 -3.377 RESID 135 (E): HA 4.210 4.210 3.945 0.265 RESID 135 (E): C 176.200 176.200 177.573 -1.373 RESID 135 (E): CA 58.750 58.750 59.173 -0.423 RESID 135 (E): CB 30.290 30.290 29.588 0.702 RESID 135 (E): H 7.840 7.840 8.611 -0.771 RESID 136 (Q): N 115.200 115.200 116.174 -0.974 RESID 136 (Q): HA 4.870 4.870 4.195 0.675 RESID 136 (Q): C 174.900 174.900 175.921 -1.021 RESID 136 (Q): CA 55.500 55.500 57.153 -1.653 RESID 136 (Q): CB 30.930 30.930 29.652 1.278 RESID 136 (Q): H 8.860 8.860 8.387 0.473 RESID 137 (K): N 118.100 118.100 114.555 3.545 RESID 137 (K): HA 4.910 4.910 4.478 0.432 RESID 137 (K): C 172.400 172.400 173.654 -1.254 RESID 137 (K): CA 55.900 55.900 55.197 0.703 RESID 137 (K): CB 35.540 35.540 34.804 0.736 RESID 137 (K): H 8.260 8.260 8.051 0.209 RESID 138 (L): N 123.500 123.500 121.814 1.686 RESID 138 (L): HA 4.860 4.860 4.761 0.099 RESID 138 (L): C 174.400 174.400 175.865 -1.465 RESID 138 (L): CA 53.510 53.510 53.817 -0.307 RESID 138 (L): CB 44.960 44.960 44.713 0.247 RESID 138 (L): H 8.410 8.410 8.395 0.015 RESID 139 (T): N 123.600 123.600 123.445 0.155 RESID 139 (T): HA 4.830 4.830 4.580 0.250 RESID 139 (T): C 171.400 171.400 172.542 -1.142 RESID 139 (T): CA 62.240 62.240 62.184 0.056 RESID 139 (T): CB 70.120 70.120 70.050 0.070 RESID 139 (T): H 8.820 8.820 8.362 0.458 RESID 140 (L): N 130.500 130.500 129.175 1.325 RESID 140 (L): HA 5.030 5.030 4.667 0.363 RESID 140 (L): C 173.700 173.700 175.260 -1.560 RESID 140 (L): CA 53.380 53.380 54.326 -0.946 RESID 140 (L): CB 44.890 44.890 44.196 0.694 RESID 140 (L): H 9.250 9.250 8.609 0.641 RESID 141 (I): N 127.300 127.300 128.368 -1.068 RESID 141 (I): HA 4.660 4.660 4.326 0.334 RESID 141 (I): C 174.200 174.200 174.361 -0.161 RESID 141 (I): CA 59.510 59.510 60.539 -1.029 RESID 141 (I): CB 38.850 38.850 40.089 -1.239 RESID 141 (I): H 9.140 9.140 8.653 0.487 RESID 142 (R): N 126.500 126.500 127.543 -1.043 RESID 142 (R): HA 4.880 4.880 4.574 0.306 RESID 142 (R): C 175.100 175.100 175.763 -0.663 RESID 142 (R): CA 54.540 54.540 55.498 -0.958 RESID 142 (R): CB 31.500 31.500 31.777 -0.277 RESID 142 (R): H 8.550 8.550 8.724 -0.174 N HA C CA CB H RESID -1 (V): -3.213 -0.178 -0.122 0.154 -0.239 -0.462 RESID 0 (I): 0.164 -0.311 0.089 0.013 -0.051 -0.070 RESID 1 (M): -0.095 -0.186 -0.301 -0.594 -0.745 -0.128 RESID 2 (S): 0.471 0.015 0.840 0.251 -1.215 -0.301 RESID 3 (E): -0.413 -0.187 -0.760 -0.025 -0.596 0.795 RESID 4 (L): -1.386 -0.044 -0.523 -0.830 0.238 0.299 RESID 5 (K): -2.237 0.469 0.286 -0.426 0.623 0.411 RESID 6 (L): -1.597 0.271 -0.576 -0.530 1.444 0.453 RESID 7 (K): 0.455 0.441 ----- -0.820 0.494 0.591 RESID 8 (P): ----- -0.559 ----- 0.073 -2.151 ----- RESID 9 (L): 1.921 -0.111 ----- 0.497 -1.210 0.502 RESID 10 (P): ----- 0.110 ----- 0.761 -0.593 ----- RESID 11 (K): -3.027 -0.217 -0.356 0.053 -1.310 -0.197 RESID 12 (V): -0.290 -0.030 -0.971 -1.026 -0.214 -0.612 RESID 13 (E): 0.104 -0.053 -0.050 -0.658 -0.101 -0.224 RESID 14 (L): -2.300 -0.053 ----- -0.364 -0.090 0.220 RESID 15 (P): ----- 0.154 ----- -0.661 -0.309 ----- RESID 16 (P): ----- 0.152 ----- -0.569 -0.060 ----- RESID 17 (D): -0.603 0.000 -0.181 -0.107 0.117 -0.169 RESID 18 (F): -2.572 0.053 0.132 -1.077 -0.230 0.165 RESID 19 (V): -1.093 -0.171 -1.167 -0.026 -0.398 -0.146 RESID 20 (D): -0.047 -0.021 0.139 -0.350 -0.344 -0.711 RESID 21 (V): -0.201 -0.081 0.257 -0.816 0.089 -0.228 RESID 22 (I): -0.601 -0.263 -1.431 1.521 1.312 0.165 RESID 23 (R): -2.252 -0.539 -0.763 0.557 -0.039 0.099 RESID 24 (I): -2.687 0.017 0.886 -0.430 0.295 -0.278 RESID 25 (K): 0.458 0.054 -0.117 -0.594 -0.378 0.185 RESID 26 (L): -1.743 0.046 -1.135 -1.887 0.574 -0.004 RESID 27 (Q): 2.074 -0.314 0.335 1.007 -0.400 -0.387 RESID 28 (G): -0.152 ----- -0.331 0.268 ----- 0.172 RESID 29 (K): -0.685 -0.251 0.154 0.392 -1.204 0.530 RESID 30 (T): 1.381 0.285 0.371 0.328 -0.532 0.127 RESID 31 (V): 1.207 -0.051 -0.940 -0.938 0.613 0.266 RESID 32 (R): -2.041 -0.032 0.040 -0.685 -0.642 -0.550 RESID 33 (T): 1.191 -0.421 -1.124 0.789 0.882 -0.167 RESID 34 (G): 1.138 ----- -0.078 0.283 ----- 0.434 RESID 35 (D): -1.009 -0.244 -0.771 0.013 -0.191 0.172 RESID 36 (V): -0.598 0.149 0.598 0.622 -1.261 0.089 RESID 37 (I): -2.450 0.094 -0.495 -1.406 0.208 0.486 RESID 38 (G): -0.445 ----- -0.790 0.250 ----- 0.200 RESID 39 (I): -1.618 -0.067 -0.729 -1.052 -0.121 0.383 RESID 40 (S): -0.503 -0.126 -0.037 0.112 -0.832 -0.163 RESID 41 (I): -1.419 -0.111 -0.412 -0.731 -0.595 0.332 RESID 42 (L): -2.848 -0.096 0.051 -0.036 -2.010 0.362 RESID 43 (G): -0.872 ----- -0.044 0.158 ----- -0.464 RESID 44 (K): 0.951 0.021 -0.457 -1.096 -0.441 0.062 RESID 45 (E): -2.423 -0.186 0.230 0.567 -0.638 -0.165 RESID 46 (V): 2.366 -0.283 0.755 1.870 -0.678 0.378 RESID 47 (K): -3.334 0.234 -0.169 0.687 1.310 -0.596 RESID 48 (F): -5.162 0.137 -0.624 -1.205 0.852 0.412 RESID 49 (K): -1.303 0.050 0.722 -0.734 -0.842 0.468 RESID 50 (V): -0.047 0.104 -0.878 -1.250 -0.733 1.056 RESID 51 (V): 3.750 -0.231 0.563 -0.607 -0.148 -0.056 RESID 52 (Q): -0.079 -0.166 -1.216 1.299 0.445 -0.013 RESID 53 (A): 3.084 0.019 -0.864 0.258 -1.630 -0.210 RESID 54 (Y): 0.211 -0.426 ----- -1.348 -0.681 0.367 RESID 55 (P): ----- -0.178 ----- 1.048 1.125 ----- RESID 56 (S): -8.372 -0.141 ----- -1.760 -0.128 -0.701 RESID 57 (P): ----- 0.463 ----- 0.063 2.730 ----- RESID 58 (L): -3.426 -0.256 -0.802 -0.015 -1.205 0.648 RESID 59 (R): -0.972 0.410 -0.022 -0.955 -0.769 -0.459 RESID 60 (V): -0.274 -0.545 0.684 1.748 -1.967 0.265 RESID 61 (E): 0.855 0.243 0.509 -0.317 -0.279 0.762 RESID 62 (D): -1.783 -0.136 0.972 0.622 -0.114 -0.176 RESID 63 (R): -4.258 -0.004 -0.068 -1.125 0.080 -0.123 RESID 64 (T): 2.201 -0.248 -0.487 0.397 -0.244 0.046 RESID 65 (K): 3.066 -0.226 -0.863 0.617 -0.118 0.272 RESID 66 (I): 2.469 0.062 -1.337 -0.493 -1.786 -0.134 RESID 67 (T): 1.250 -0.276 0.194 -0.433 0.252 0.455 RESID 68 (L): -1.442 0.098 0.432 -0.498 -0.825 0.123 RESID 69 (V): -3.707 -0.070 ----- -0.778 0.384 0.387 RESID 70 (T): -2.894 -0.161 ----- -0.216 -0.879 -0.106 RESID 72 (P): ----- -0.755 ----- 1.779 1.493 ----- RESID 73 (V): -0.132 0.147 -1.189 0.061 -0.100 -0.417 RESID 74 (D): 2.324 0.011 -1.480 -0.301 2.341 -0.079 RESID 75 (V): -1.484 0.331 -0.569 -0.312 0.662 -0.703 RESID 76 (L): 2.782 0.022 -1.626 -0.653 1.294 0.780 RESID 77 (E): -3.491 0.789 -0.133 -1.688 2.186 -0.519 RESID 78 (A): 0.013 0.128 -1.005 -0.843 0.444 0.549 RESID 79 (K): ----- 0.110 -0.886 -0.109 -1.787 ----- RESID 80 (I): 2.286 -0.175 -2.322 -0.416 1.604 -1.153 RESID 81 (K): ----- -0.259 ----- 0.259 -0.190 ----- RESID 82 (G): 0.742 ----- 0.449 2.255 ----- -0.529 RESID 83 (I): 1.983 -0.509 -1.412 2.510 -0.285 0.199 RESID 84 (K): 0.464 0.144 -1.302 -1.056 0.511 0.536 RESID 85 (D): -0.125 -0.164 -0.581 -0.759 -0.911 0.221 RESID 86 (V): -2.264 0.665 -2.697 -1.590 0.928 -0.290 RESID 87 (I): -1.002 -0.249 -0.821 0.170 0.998 0.441 RESID 88 (L): -3.448 0.303 -0.699 -1.274 -0.775 -0.607 RESID 89 (D): 2.558 -0.255 -2.114 0.000 -0.317 -0.478 RESID 90 (E): -0.981 -0.177 ----- -0.207 -0.504 0.395 RESID 91 (N): ----- -0.599 0.140 1.262 -0.662 ----- RESID 92 (L): -2.141 0.287 0.521 -0.968 0.207 -0.705 RESID 93 (I): -0.025 -0.103 -0.341 0.245 0.057 -0.106 RESID 94 (V): 0.432 -0.125 -0.650 0.578 -1.619 0.532 RESID 95 (V): 0.220 0.083 -1.287 -0.337 -0.751 0.906 RESID 96 (I): -0.732 0.259 1.510 -0.274 0.316 -0.205 RESID 97 (T): 0.515 0.411 0.684 -0.264 0.301 0.543 RESID 98 (E): -3.226 0.162 -1.025 -1.445 -0.097 0.859 RESID 99 (E): ----- -0.164 -1.542 2.078 0.618 ----- RESID 100 (N): -2.118 -0.317 0.245 -0.175 -0.473 0.010 RESID 101 (E): -2.590 0.415 0.517 0.216 -2.150 -0.084 RESID 102 (V): -1.865 0.302 -0.391 -0.326 0.000 0.095 RESID 103 (L): -0.931 -0.420 -0.663 -0.127 ----- 0.733 RESID 104 (I): 0.830 0.074 -0.760 -0.206 -0.466 0.164 RESID 105 (F): 1.591 -0.096 0.608 -0.315 1.173 0.285 RESID 106 (N): -2.359 0.424 -0.378 -0.757 -0.862 -0.546 RESID 107 (Q): -5.274 -0.142 -2.371 -1.344 -1.301 -0.780 RESID 108 (N): -0.136 0.053 -1.907 -0.980 0.538 -0.717 RESID 109 (L): -4.784 -0.360 -0.235 -0.306 -1.324 0.561 RESID 110 (E): -0.961 -0.324 0.127 0.557 -3.474 -0.665 RESID 111 (E): 4.126 -0.279 -0.855 -0.990 0.874 -0.515 RESID 112 (L): 1.706 -0.257 -0.826 -0.274 -1.185 0.886 RESID 113 (Y): -3.281 -0.322 -1.141 0.393 -0.372 -0.244 RESID 114 (R): 2.124 -0.031 -0.558 0.063 0.686 -1.184 RESID 115 (G): 0.530 ----- 6.604 0.048 ----- 0.028 RESID 116 (K): ----- 0.361 -0.301 0.088 -0.795 ----- RESID 117 (F): 1.892 -0.320 -2.287 0.716 0.816 -0.327 RESID 119 (N): ----- -0.126 -0.640 -0.087 -0.353 ----- RESID 120 (L): -1.943 -0.344 -1.206 -0.036 0.554 -0.776 RESID 121 (N): -0.485 -0.040 -0.468 -0.430 0.471 0.301 RESID 122 (K): -5.246 -0.149 -1.551 -0.099 -0.543 -0.379 RESID 123 (V): 0.225 0.277 -1.606 -0.759 0.485 -0.680 RESID 124 (L): -2.786 -0.174 -0.411 -1.213 -1.022 0.441 RESID 125 (V): -3.653 0.122 -0.215 -0.836 0.518 -0.373 RESID 126 (R): 0.075 -0.251 -0.994 0.740 -2.300 0.170 RESID 127 (N): ----- 0.021 -1.850 0.197 -0.544 ----- RESID 128 (D): -2.476 -0.215 -0.748 -0.094 -1.647 0.225 RESID 129 (L): -0.919 0.356 0.659 -0.788 0.163 -0.194 RESID 130 (V): -6.229 0.318 -0.842 -0.989 -0.094 0.090 RESID 131 (V): ----- -0.172 ----- -0.496 -1.633 ----- RESID 132 (I): ----- -0.163 0.605 0.192 -0.821 ----- RESID 133 (I): -0.799 0.201 0.086 1.313 1.045 -0.200 RESID 134 (D): 5.026 -0.387 -2.105 0.246 -0.734 0.191 RESID 135 (E): -3.377 0.265 -1.373 -0.423 0.702 -0.771 RESID 136 (Q): -0.974 0.675 -1.021 -1.653 1.278 0.473 RESID 137 (K): 3.545 0.432 -1.254 0.703 0.736 0.209 RESID 138 (L): 1.686 0.099 -1.465 -0.307 0.247 0.015 RESID 139 (T): 0.155 0.250 -1.142 0.056 0.070 0.458 RESID 140 (L): 1.325 0.363 -1.560 -0.946 0.694 0.641 RESID 141 (I): -1.068 0.334 -0.161 -1.029 -1.239 0.487 RESID 142 (R): -1.043 0.306 -0.663 -0.958 -0.277 -0.174 DATA CS_STAT_INFO N RMS: 2.307 ppm Count: 127 Average Difference: 0.673 +/- 2.216 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 150 Average Difference: 0.020 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 1.120 ppm Count: 125 Average Difference: 0.461 +/- 1.025 ppm DATA CS_STAT_INFO CA RMS: 0.838 ppm Count: 143 Average Difference: 0.172 +/- 0.823 ppm DATA CS_STAT_INFO CB RMS: 0.984 ppm Count: 135 Average Difference: 0.183 +/- 0.970 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 127 Average Difference: -0.027 +/- 0.458 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID -2 (G): N 110.000 110.000 111.576 -1.576 RESID -2 (G): CA 45.150 45.150 45.087 0.064 RESID -2 (G): H 8.390 8.390 8.069 0.321 RESID -1 (V): N 119.730 119.730 122.747 -3.017 RESID -1 (V): HA 4.040 4.040 4.266 -0.226 RESID -1 (V): C 175.880 175.880 175.657 0.223 RESID -1 (V): CA 62.110 62.110 61.222 0.888 RESID -1 (V): CB 32.760 32.760 34.901 -2.142 RESID -1 (V): H 7.870 7.870 8.201 -0.331 RESID 0 (I): N 125.570 125.570 125.672 -0.102 RESID 0 (I): HA 4.090 4.090 4.518 -0.428 RESID 0 (I): C 175.850 175.850 176.011 -0.161 RESID 0 (I): CA 60.800 60.800 60.343 0.457 RESID 0 (I): CB 38.470 38.470 38.385 0.085 RESID 0 (I): H 8.230 8.230 8.318 -0.088 RESID 1 (M): N 125.930 125.930 123.913 2.017 RESID 1 (M): HA 4.540 4.540 4.714 -0.174 RESID 1 (M): C 174.830 174.830 175.337 -0.507 RESID 1 (M): CA 54.790 54.790 56.102 -1.312 RESID 1 (M): CB 32.640 32.640 33.115 -0.476 RESID 1 (M): H 8.370 8.370 8.459 -0.089 RESID 2 (S): N 116.400 116.400 117.845 -1.445 RESID 2 (S): HA 5.030 5.030 4.987 0.043 RESID 2 (S): C 174.330 174.330 172.746 1.584 RESID 2 (S): CA 57.320 57.320 57.388 -0.068 RESID 2 (S): CB 64.790 64.790 66.674 -1.884 RESID 2 (S): H 7.990 7.990 8.246 -0.256 RESID 3 (E): N 123.670 123.670 121.003 2.667 RESID 3 (E): HA 5.250 5.250 5.383 -0.133 RESID 3 (E): C 172.980 172.980 173.796 -0.816 RESID 3 (E): CA 55.390 55.390 55.510 -0.120 RESID 3 (E): CB 33.910 33.910 34.285 -0.375 RESID 3 (E): H 9.430 9.430 8.532 0.898 RESID 4 (L): N 125.350 125.350 126.311 -0.961 RESID 4 (L): HA 4.870 4.870 4.922 -0.052 RESID 4 (L): C 174.000 174.000 174.497 -0.497 RESID 4 (L): CA 53.020 53.020 53.897 -0.877 RESID 4 (L): CB 46.040 46.040 45.901 0.139 RESID 4 (L): H 8.930 8.930 8.520 0.410 RESID 5 (K): N 124.640 124.640 126.629 -1.989 RESID 5 (K): HA 5.360 5.360 5.010 0.350 RESID 5 (K): C 175.660 175.660 175.353 0.307 RESID 5 (K): CA 54.940 54.940 55.106 -0.166 RESID 5 (K): CB 34.280 34.280 33.997 0.283 RESID 5 (K): H 8.840 8.840 8.394 0.446 RESID 6 (L): N 123.460 123.460 124.881 -1.421 RESID 6 (L): HA 5.430 5.430 5.106 0.324 RESID 6 (L): C 174.630 174.630 175.195 -0.565 RESID 6 (L): CA 52.900 52.900 53.355 -0.455 RESID 6 (L): CB 46.910 46.910 45.218 1.692 RESID 6 (L): H 8.820 8.820 8.197 0.623 RESID 7 (K): N 122.230 122.230 122.161 0.069 RESID 7 (K): HA 5.490 5.490 5.010 0.480 RESID 7 (K): CA 52.270 52.270 53.031 -0.761 RESID 7 (K): CB 37.500 37.500 36.548 0.952 RESID 7 (K): H 9.110 9.110 8.428 0.682 RESID 8 (P): HA 4.100 4.100 4.937 -0.837 RESID 8 (P): CA 62.440 62.440 62.823 -0.383 RESID 8 (P): CB 30.640 30.640 32.798 -2.158 RESID 9 (L): N 123.250 123.250 123.192 0.058 RESID 9 (L): HA 4.320 4.320 4.531 -0.211 RESID 9 (L): CA 57.680 57.680 56.620 1.060 RESID 9 (L): CB 38.760 38.760 40.198 -1.438 RESID 9 (L): H 8.490 8.490 8.239 0.251 RESID 10 (P): HA 4.530 4.530 4.489 0.041 RESID 10 (P): CA 62.880 62.880 62.215 0.665 RESID 10 (P): CB 31.420 31.420 32.156 -0.736 RESID 11 (K): N 119.160 119.160 121.895 -2.735 RESID 11 (K): HA 4.110 4.110 4.291 -0.181 RESID 11 (K): C 175.680 175.680 175.892 -0.212 RESID 11 (K): CA 56.210 56.210 56.130 0.080 RESID 11 (K): CB 30.660 30.660 31.685 -1.025 RESID 11 (K): H 8.180 8.180 8.406 -0.226 RESID 12 (V): N 121.820 121.820 123.768 -1.948 RESID 12 (V): HA 4.280 4.280 4.276 0.004 RESID 12 (V): C 173.690 173.690 174.445 -0.755 RESID 12 (V): CA 59.830 59.830 61.197 -1.367 RESID 12 (V): CB 34.550 34.550 35.846 -1.296 RESID 12 (V): H 7.530 7.530 7.858 -0.328 RESID 13 (E): N 125.610 125.610 124.880 0.730 RESID 13 (E): HA 4.330 4.330 4.472 -0.142 RESID 13 (E): C 175.390 175.390 175.492 -0.102 RESID 13 (E): CA 55.220 55.220 55.862 -0.642 RESID 13 (E): CB 29.970 29.970 30.169 -0.199 RESID 13 (E): H 8.270 8.270 8.487 -0.217 RESID 14 (L): N 125.880 125.880 126.772 -0.892 RESID 14 (L): HA 4.520 4.520 4.444 0.076 RESID 14 (L): CA 51.660 51.660 52.186 -0.526 RESID 14 (L): CB 41.750 41.750 41.913 -0.163 RESID 14 (L): H 8.480 8.480 8.237 0.243 RESID 15 (P): HA 4.760 4.760 4.603 0.157 RESID 15 (P): CA 61.330 61.330 61.941 -0.611 RESID 15 (P): CB 31.060 31.060 31.301 -0.241 RESID 16 (P): HA 4.390 4.390 4.230 0.160 RESID 16 (P): CA 64.550 64.550 65.128 -0.578 RESID 16 (P): CB 31.770 31.770 31.801 -0.031 RESID 17 (D): N 115.820 115.820 116.508 -0.688 RESID 17 (D): HA 4.620 4.620 4.592 0.028 RESID 17 (D): C 177.100 177.100 177.385 -0.285 RESID 17 (D): CA 53.890 53.890 54.319 -0.430 RESID 17 (D): CB 39.120 39.120 39.008 0.112 RESID 17 (D): H 8.560 8.560 8.769 -0.209 RESID 18 (F): N 119.610 119.610 121.713 -2.103 RESID 18 (F): HA 4.180 4.180 4.145 0.035 RESID 18 (F): C 176.740 176.740 176.616 0.124 RESID 18 (F): CA 61.020 61.020 61.886 -0.866 RESID 18 (F): CB 39.230 39.230 39.321 -0.091 RESID 18 (F): H 7.940 7.940 7.776 0.164 RESID 19 (V): N 116.370 116.370 118.127 -1.757 RESID 19 (V): HA 3.350 3.350 3.549 -0.199 RESID 19 (V): C 176.400 176.400 177.750 -1.350 RESID 19 (V): CA 66.510 66.510 67.020 -0.510 RESID 19 (V): CB 31.020 31.020 31.314 -0.294 RESID 19 (V): H 8.010 8.010 8.133 -0.123 RESID 20 (D): N 119.190 119.190 119.318 -0.128 RESID 20 (D): HA 4.310 4.310 4.340 -0.030 RESID 20 (D): C 178.360 178.360 178.738 -0.378 RESID 20 (D): CA 57.110 57.110 57.842 -0.732 RESID 20 (D): CB 40.450 40.450 40.698 -0.248 RESID 20 (D): H 7.420 7.420 7.610 -0.190 RESID 21 (V): N 119.830 119.830 120.183 -0.353 RESID 21 (V): HA 3.510 3.510 3.571 -0.061 RESID 21 (V): C 178.100 178.100 178.144 -0.044 RESID 21 (V): CA 65.570 65.570 65.546 0.023 RESID 21 (V): CB 31.410 31.410 31.693 -0.283 RESID 21 (V): H 7.190 7.190 7.093 0.097 RESID 22 (I): N 118.490 118.490 119.192 -0.702 RESID 22 (I): HA 3.170 3.170 3.507 -0.337 RESID 22 (I): C 176.660 176.660 177.995 -1.335 RESID 22 (I): CA 65.220 65.220 63.676 1.544 RESID 22 (I): CB 37.500 37.500 36.219 1.281 RESID 22 (I): H 7.660 7.660 7.587 0.073 RESID 23 (R): N 118.260 118.260 120.347 -2.087 RESID 23 (R): HA 3.380 3.380 3.929 -0.549 RESID 23 (R): C 178.060 178.060 178.902 -0.842 RESID 23 (R): CA 60.570 60.570 59.983 0.587 RESID 23 (R): CB 30.070 30.070 30.125 -0.055 RESID 23 (R): H 7.830 7.830 7.723 0.107 RESID 24 (I): N 116.750 116.750 118.993 -2.243 RESID 24 (I): HA 3.720 3.720 3.702 0.018 RESID 24 (I): C 179.090 179.090 178.224 0.866 RESID 24 (I): CA 64.060 64.060 64.433 -0.374 RESID 24 (I): CB 38.030 38.030 37.803 0.227 RESID 24 (I): H 7.350 7.350 7.619 -0.269 RESID 25 (K): N 118.700 118.700 117.908 0.792 RESID 25 (K): HA 4.090 4.090 4.020 0.070 RESID 25 (K): C 178.560 178.560 178.205 0.355 RESID 25 (K): CA 57.650 57.650 59.038 -1.388 RESID 25 (K): CB 32.090 32.090 32.907 -0.817 RESID 25 (K): H 7.880 7.880 7.599 0.281 RESID 26 (L): N 116.380 116.380 117.150 -0.770 RESID 26 (L): HA 4.230 4.230 4.226 0.004 RESID 26 (L): C 175.880 175.880 177.139 -1.259 RESID 26 (L): CA 54.090 54.090 55.659 -1.569 RESID 26 (L): CB 43.310 43.310 42.797 0.513 RESID 26 (L): H 7.860 7.860 7.881 -0.021 RESID 27 (Q): N 119.210 119.210 117.193 2.017 RESID 27 (Q): HA 3.530 3.530 3.908 -0.378 RESID 27 (Q): C 177.480 177.480 177.081 0.399 RESID 27 (Q): CA 58.370 58.370 57.419 0.951 RESID 27 (Q): CB 28.300 28.300 28.710 -0.410 RESID 27 (Q): H 7.190 7.190 7.617 -0.427 RESID 28 (G): N 113.490 113.490 113.348 0.142 RESID 28 (G): C 174.070 174.070 174.372 -0.302 RESID 28 (G): CA 45.280 45.280 44.885 0.395 RESID 28 (G): H 8.940 8.940 8.692 0.248 RESID 29 (K): N 122.060 122.060 122.151 -0.091 RESID 29 (K): HA 4.400 4.400 4.612 -0.212 RESID 29 (K): C 175.560 175.560 175.748 -0.188 RESID 29 (K): CA 55.660 55.660 55.278 0.382 RESID 29 (K): CB 32.870 32.870 33.909 -1.039 RESID 29 (K): H 8.350 8.350 7.855 0.495 RESID 30 (T): N 118.150 118.150 117.013 1.137 RESID 30 (T): HA 5.330 5.330 5.002 0.328 RESID 30 (T): C 174.860 174.860 174.536 0.324 RESID 30 (T): CA 62.040 62.040 61.626 0.414 RESID 30 (T): CB 69.420 69.420 69.902 -0.482 RESID 30 (T): H 8.410 8.410 8.311 0.099 RESID 31 (V): N 122.510 122.510 120.574 1.936 RESID 31 (V): HA 4.570 4.570 4.573 -0.003 RESID 31 (V): C 172.970 172.970 173.419 -0.449 RESID 31 (V): CA 59.450 59.450 60.378 -0.928 RESID 31 (V): CB 35.880 35.880 35.196 0.684 RESID 31 (V): H 9.140 9.140 8.944 0.196 RESID 32 (R): N 120.640 120.640 123.302 -2.662 RESID 32 (R): HA 4.750 4.750 4.794 -0.044 RESID 32 (R): C 175.650 175.650 175.117 0.533 RESID 32 (R): CA 53.650 53.650 54.100 -0.450 RESID 32 (R): CB 33.870 33.870 34.279 -0.409 RESID 32 (R): H 8.420 8.420 8.934 -0.514 RESID 33 (T): N 118.590 118.590 119.461 -0.871 RESID 33 (T): HA 3.410 3.410 3.785 -0.375 RESID 33 (T): C 175.020 175.020 175.500 -0.480 RESID 33 (T): CA 65.660 65.660 65.149 0.511 RESID 33 (T): CB 69.400 69.400 68.692 0.708 RESID 33 (T): H 8.370 8.370 8.582 -0.212 RESID 34 (G): N 117.350 117.350 115.397 1.953 RESID 34 (G): C 174.350 174.350 174.526 -0.176 RESID 34 (G): CA 45.000 45.000 44.839 0.161 RESID 34 (G): H 9.090 9.090 8.702 0.388 RESID 35 (D): N 122.240 122.240 122.608 -0.368 RESID 35 (D): HA 4.470 4.470 4.674 -0.204 RESID 35 (D): C 174.570 174.570 175.301 -0.731 RESID 35 (D): CA 55.570 55.570 55.361 0.209 RESID 35 (D): CB 41.680 41.680 41.965 -0.285 RESID 35 (D): H 8.010 8.010 7.829 0.181 RESID 36 (V): N 119.860 119.860 121.432 -1.572 RESID 36 (V): HA 4.950 4.950 4.640 0.310 RESID 36 (V): C 176.330 176.330 175.928 0.402 RESID 36 (V): CA 61.710 61.710 61.611 0.099 RESID 36 (V): CB 32.900 32.900 33.338 -0.438 RESID 36 (V): H 8.330 8.330 8.417 -0.087 RESID 37 (I): N 124.990 124.990 128.904 -3.914 RESID 37 (I): HA 4.630 4.630 4.513 0.117 RESID 37 (I): C 174.400 174.400 174.908 -0.508 RESID 37 (I): CA 58.990 58.990 60.481 -1.491 RESID 37 (I): CB 41.810 41.810 41.131 0.679 RESID 37 (I): H 9.160 9.160 8.649 0.511 RESID 38 (G): N 112.060 112.060 113.003 -0.943 RESID 38 (G): C 172.920 172.920 173.605 -0.685 RESID 38 (G): CA 44.580 44.580 44.276 0.304 RESID 38 (G): H 8.660 8.660 8.448 0.212 RESID 39 (I): N 123.220 123.220 124.577 -1.357 RESID 39 (I): HA 4.370 4.370 4.382 -0.012 RESID 39 (I): C 174.500 174.500 175.302 -0.802 RESID 39 (I): CA 59.550 59.550 60.555 -1.005 RESID 39 (I): CB 41.300 41.300 41.314 -0.014 RESID 39 (I): H 8.810 8.810 8.084 0.726 RESID 40 (S): N 121.430 121.430 122.912 -1.482 RESID 40 (S): HA 4.830 4.830 4.828 0.002 RESID 40 (S): C 174.130 174.130 174.036 0.094 RESID 40 (S): CA 57.770 57.770 57.694 0.076 RESID 40 (S): CB 63.040 63.040 63.519 -0.479 RESID 40 (S): H 8.540 8.540 8.699 -0.159 RESID 41 (I): N 127.060 127.060 127.913 -0.853 RESID 41 (I): HA 4.290 4.290 4.375 -0.085 RESID 41 (I): C 175.280 175.280 175.734 -0.454 RESID 41 (I): CA 60.250 60.250 60.940 -0.690 RESID 41 (I): CB 39.840 39.840 40.711 -0.871 RESID 41 (I): H 8.930 8.930 8.490 0.440 RESID 42 (L): N 126.770 126.770 129.236 -2.466 RESID 42 (L): HA 3.890 3.890 3.992 -0.102 RESID 42 (L): C 177.130 177.130 177.051 0.079 RESID 42 (L): CA 55.560 55.560 55.658 -0.098 RESID 42 (L): CB 39.370 39.370 41.420 -2.050 RESID 42 (L): H 9.380 9.380 8.993 0.387 RESID 43 (G): N 103.820 103.820 104.854 -1.034 RESID 43 (G): C 173.690 173.690 173.424 0.266 RESID 43 (G): CA 45.340 45.340 45.104 0.236 RESID 43 (G): H 8.310 8.310 8.646 -0.336 RESID 44 (K): N 121.160 121.160 120.473 0.687 RESID 44 (K): HA 4.560 4.560 4.569 -0.009 RESID 44 (K): C 174.550 174.550 174.682 -0.132 RESID 44 (K): CA 54.140 54.140 55.380 -1.240 RESID 44 (K): CB 34.620 34.620 35.095 -0.475 RESID 44 (K): H 7.730 7.730 7.650 0.080 RESID 45 (E): N 124.090 124.090 128.216 -4.126 RESID 45 (E): HA 4.280 4.280 4.501 -0.221 RESID 45 (E): C 175.730 175.730 175.186 0.544 RESID 45 (E): CA 56.730 56.730 56.163 0.566 RESID 45 (E): CB 30.070 30.070 30.602 -0.531 RESID 45 (E): H 8.490 8.490 8.663 -0.173 RESID 46 (V): N 129.960 129.960 127.811 2.149 RESID 46 (V): HA 4.030 4.030 4.213 -0.183 RESID 46 (V): C 174.610 174.610 173.498 1.112 RESID 46 (V): CA 61.680 61.680 59.617 2.063 RESID 46 (V): CB 33.880 33.880 33.985 -0.105 RESID 46 (V): H 8.920 8.920 8.331 0.589 RESID 47 (K): N 124.790 124.790 128.736 -3.946 RESID 47 (K): HA 5.120 5.120 4.631 0.489 RESID 47 (K): C 175.380 175.380 175.354 0.026 RESID 47 (K): CA 55.200 55.200 55.298 -0.098 RESID 47 (K): CB 34.670 34.670 33.380 1.290 RESID 47 (K): H 7.860 7.860 8.374 -0.514 RESID 48 (F): N 118.270 118.270 124.188 -5.918 RESID 48 (F): HA 4.960 4.960 4.969 -0.009 RESID 48 (F): C 173.950 173.950 174.865 -0.915 RESID 48 (F): CA 55.910 55.910 55.949 -0.039 RESID 48 (F): CB 42.950 42.950 41.353 1.597 RESID 48 (F): H 9.270 9.270 8.693 0.577 RESID 49 (K): N 121.960 121.960 123.406 -1.446 RESID 49 (K): HA 4.910 4.910 4.872 0.038 RESID 49 (K): C 176.230 176.230 175.723 0.507 RESID 49 (K): CA 53.910 53.910 54.688 -0.778 RESID 49 (K): CB 35.170 35.170 35.760 -0.590 RESID 49 (K): H 9.170 9.170 8.594 0.576 RESID 50 (V): N 127.140 127.140 127.404 -0.264 RESID 50 (V): HA 4.170 4.170 3.984 0.186 RESID 50 (V): C 175.500 175.500 176.517 -1.017 RESID 50 (V): CA 61.980 61.980 63.513 -1.533 RESID 50 (V): CB 29.490 29.490 30.698 -1.208 RESID 50 (V): H 9.400 9.400 8.220 1.180 RESID 51 (V): N 132.840 132.840 129.944 2.896 RESID 51 (V): HA 3.650 3.650 3.873 -0.223 RESID 51 (V): C 176.440 176.440 176.144 0.296 RESID 51 (V): CA 64.930 64.930 65.079 -0.149 RESID 51 (V): CB 32.130 32.130 32.346 -0.216 RESID 51 (V): H 8.390 8.390 8.453 -0.063 RESID 52 (Q): N 114.500 114.500 115.497 -0.997 RESID 52 (Q): HA 4.270 4.270 4.579 -0.309 RESID 52 (Q): C 172.290 172.290 173.406 -1.116 RESID 52 (Q): CA 56.640 56.640 55.616 1.024 RESID 52 (Q): CB 32.630 32.630 32.604 0.026 RESID 52 (Q): H 7.470 7.470 7.513 -0.043 RESID 53 (A): N 131.410 131.410 128.280 3.130 RESID 53 (A): HA 4.830 4.830 4.920 -0.090 RESID 53 (A): C 174.270 174.270 175.251 -0.981 RESID 53 (A): CA 50.800 50.800 50.397 0.403 RESID 53 (A): CB 20.100 20.100 22.187 -2.087 RESID 53 (A): H 8.200 8.200 8.697 -0.497 RESID 54 (Y): N 124.140 124.140 124.133 0.007 RESID 54 (Y): HA 4.540 4.540 4.974 -0.434 RESID 54 (Y): CA 54.270 54.270 55.880 -1.611 RESID 54 (Y): CB 41.360 41.360 42.244 -0.884 RESID 54 (Y): H 8.860 8.860 8.640 0.220 RESID 55 (P): HA 4.120 4.120 4.203 -0.083 RESID 55 (P): CA 63.450 63.450 62.376 1.074 RESID 55 (P): CB 34.170 34.170 32.517 1.653 RESID 56 (S): N 106.200 106.200 114.540 -8.340 RESID 56 (S): HA 4.720 4.720 4.797 -0.077 RESID 56 (S): CA 54.250 54.250 56.214 -1.964 RESID 56 (S): CB 64.530 64.530 64.196 0.334 RESID 56 (S): H 7.380 7.380 8.102 -0.722 RESID 57 (P): HA 4.880 4.880 4.387 0.493 RESID 57 (P): CA 62.990 62.990 62.914 0.076 RESID 57 (P): CB 35.220 35.220 32.552 2.668 RESID 58 (L): N 120.480 120.480 123.778 -3.298 RESID 58 (L): HA 4.430 4.430 4.654 -0.224 RESID 58 (L): C 174.570 174.570 175.205 -0.635 RESID 58 (L): CA 53.900 53.900 53.895 0.006 RESID 58 (L): CB 44.210 44.210 45.306 -1.096 RESID 58 (L): H 8.960 8.960 8.428 0.532 RESID 59 (R): N 125.180 125.180 126.003 -0.823 RESID 59 (R): HA 4.930 4.930 4.516 0.414 RESID 59 (R): C 175.460 175.460 175.501 -0.041 RESID 59 (R): CA 54.040 54.040 54.974 -0.934 RESID 59 (R): CB 30.550 30.550 31.293 -0.743 RESID 59 (R): H 8.130 8.130 8.589 -0.459 RESID 60 (V): N 128.170 128.170 128.768 -0.598 RESID 60 (V): HA 3.410 3.410 3.941 -0.531 RESID 60 (V): C 175.460 175.460 174.724 0.736 RESID 60 (V): CA 65.210 65.210 63.668 1.542 RESID 60 (V): CB 29.840 29.840 31.830 -1.990 RESID 60 (V): H 8.450 8.450 8.285 0.165 RESID 61 (E): N 127.670 127.670 127.083 0.587 RESID 61 (E): HA 4.870 4.870 4.631 0.239 RESID 61 (E): C 176.960 176.960 176.613 0.347 RESID 61 (E): CA 54.330 54.330 54.468 -0.138 RESID 61 (E): CB 33.280 33.280 33.212 0.068 RESID 61 (E): H 8.620 8.620 7.828 0.792 RESID 62 (D): N 121.140 121.140 123.073 -1.933 RESID 62 (D): HA 4.150 4.150 4.249 -0.099 RESID 62 (D): C 177.460 177.460 177.293 0.167 RESID 62 (D): CA 57.620 57.620 57.352 0.268 RESID 62 (D): CB 40.360 40.360 40.487 -0.127 RESID 62 (D): H 8.700 8.700 8.857 -0.157 RESID 63 (R): N 112.890 112.890 117.883 -4.993 RESID 63 (R): HA 4.280 4.280 4.197 0.083 RESID 63 (R): C 176.510 176.510 177.148 -0.638 RESID 63 (R): CA 55.450 55.450 56.947 -1.497 RESID 63 (R): CB 29.990 29.990 30.391 -0.401 RESID 63 (R): H 7.760 7.760 8.062 -0.302 RESID 64 (T): N 120.650 120.650 116.363 4.287 RESID 64 (T): HA 4.020 4.020 4.389 -0.369 RESID 64 (T): C 173.810 173.810 174.265 -0.455 RESID 64 (T): CA 64.060 64.060 63.845 0.215 RESID 64 (T): CB 69.350 69.350 69.413 -0.063 RESID 64 (T): H 7.700 7.700 7.566 0.134 RESID 65 (K): N 130.950 130.950 126.477 4.473 RESID 65 (K): HA 4.270 4.270 4.531 -0.261 RESID 65 (K): C 174.560 174.560 175.569 -1.009 RESID 65 (K): CA 56.280 56.280 55.681 0.599 RESID 65 (K): CB 33.120 33.120 33.483 -0.363 RESID 65 (K): H 8.520 8.520 8.277 0.243 RESID 66 (I): N 128.020 128.020 124.721 3.299 RESID 66 (I): HA 4.850 4.850 4.743 0.107 RESID 66 (I): C 174.650 174.650 176.110 -1.460 RESID 66 (I): CA 59.820 59.820 60.316 -0.496 RESID 66 (I): CB 38.280 38.280 40.130 -1.850 RESID 66 (I): H 8.430 8.430 8.523 -0.093 RESID 67 (T): N 123.870 123.870 123.104 0.766 RESID 67 (T): HA 4.470 4.470 4.739 -0.269 RESID 67 (T): C 172.760 172.760 172.656 0.104 RESID 67 (T): CA 60.740 60.740 61.337 -0.597 RESID 67 (T): CB 71.320 71.320 71.390 -0.070 RESID 67 (T): H 8.870 8.870 8.441 0.429 RESID 68 (L): N 127.070 127.070 127.283 -0.213 RESID 68 (L): HA 5.140 5.140 4.776 0.364 RESID 68 (L): C 176.610 176.610 176.222 0.388 RESID 68 (L): CA 53.280 53.280 54.071 -0.791 RESID 68 (L): CB 42.600 42.600 43.716 -1.116 RESID 68 (L): H 8.820 8.820 8.554 0.266 RESID 69 (V): N 124.120 124.120 126.711 -2.591 RESID 69 (V): HA 4.260 4.260 4.233 0.027 RESID 69 (V): CA 61.350 61.350 62.606 -1.256 RESID 69 (V): CB 32.790 32.790 32.673 0.117 RESID 69 (V): H 8.800 8.800 8.037 0.763 RESID 70 (T): N 114.500 114.500 118.008 -3.508 RESID 70 (T): HA 4.410 4.410 4.501 -0.091 RESID 70 (T): CA 60.800 60.800 62.394 -1.594 RESID 70 (T): CB 69.650 69.650 69.668 -0.019 RESID 70 (T): H 8.160 8.160 8.207 -0.047 RESID 72 (P): HA 3.930 3.930 4.491 -0.561 RESID 72 (P): CA 64.520 64.520 62.643 1.877 RESID 72 (P): CB 34.140 34.140 32.156 1.984 RESID 73 (V): N 117.500 117.500 116.441 1.059 RESID 73 (V): HA 4.520 4.520 4.070 0.450 RESID 73 (V): C 174.100 174.100 175.684 -1.584 RESID 73 (V): CA 60.010 60.010 61.681 -1.671 RESID 73 (V): CB 33.330 33.330 32.718 0.612 RESID 73 (V): H 7.410 7.410 8.118 -0.708 RESID 74 (D): N 124.500 124.500 120.852 3.648 RESID 74 (D): HA 4.910 4.910 4.668 0.242 RESID 74 (D): C 174.000 174.000 175.364 -1.364 RESID 74 (D): CA 53.450 53.450 54.481 -1.031 RESID 74 (D): CB 43.350 43.350 40.770 2.580 RESID 74 (D): H 8.290 8.290 8.419 -0.129 RESID 75 (V): N 122.400 122.400 124.378 -1.978 RESID 75 (V): HA 4.690 4.690 4.319 0.371 RESID 75 (V): C 174.600 174.600 175.114 -0.514 RESID 75 (V): CA 61.200 61.200 61.540 -0.340 RESID 75 (V): CB 33.330 33.330 33.011 0.319 RESID 75 (V): H 7.780 7.780 8.337 -0.557 RESID 76 (L): N 130.300 130.300 127.980 2.320 RESID 76 (L): HA 4.720 4.720 4.688 0.032 RESID 76 (L): C 174.400 174.400 176.065 -1.665 RESID 76 (L): CA 53.630 53.630 54.165 -0.535 RESID 76 (L): CB 44.960 44.960 43.664 1.296 RESID 76 (L): H 9.200 9.200 8.459 0.741 RESID 77 (E): N 118.600 118.600 122.100 -3.500 RESID 77 (E): HA 5.320 5.320 4.505 0.815 RESID 77 (E): C 174.900 174.900 175.082 -0.182 RESID 77 (E): CA 54.090 54.090 55.817 -1.727 RESID 77 (E): CB 34.200 34.200 31.783 2.417 RESID 77 (E): H 8.010 8.010 8.561 -0.551 RESID 78 (A): N 124.500 124.500 125.533 -1.033 RESID 78 (A): HA 4.640 4.640 4.503 0.137 RESID 78 (A): C 175.500 175.500 176.726 -1.226 RESID 78 (A): CA 50.680 50.680 51.323 -0.643 RESID 78 (A): CB 20.810 20.810 20.055 0.755 RESID 78 (A): H 8.800 8.800 8.306 0.494 RESID 79 (K): HA 4.480 4.480 4.315 0.165 RESID 79 (K): C 174.700 174.700 175.552 -0.852 RESID 79 (K): CA 56.100 56.100 56.361 -0.261 RESID 79 (K): CB 30.940 30.940 32.654 -1.714 RESID 80 (I): N 127.300 127.300 125.426 1.874 RESID 80 (I): HA 4.080 4.080 4.267 -0.187 RESID 80 (I): C 172.700 172.700 174.951 -2.251 RESID 80 (I): CA 59.940 59.940 60.348 -0.408 RESID 80 (I): CB 40.930 40.930 39.000 1.930 RESID 80 (I): H 7.380 7.380 8.490 -1.110 RESID 81 (K): HA 4.280 4.280 4.579 -0.299 RESID 81 (K): CA 56.120 56.120 55.846 0.274 RESID 81 (K): CB 32.750 32.750 33.268 -0.518 RESID 82 (G): N 113.000 113.000 112.074 0.926 RESID 82 (G): C 174.600 174.600 174.151 0.449 RESID 82 (G): CA 46.870 46.870 44.564 2.306 RESID 82 (G): H 8.210 8.210 8.774 -0.564 RESID 83 (I): N 121.200 121.200 119.073 2.127 RESID 83 (I): HA 3.340 3.340 3.875 -0.535 RESID 83 (I): C 175.000 175.000 176.426 -1.426 RESID 83 (I): CA 64.710 64.710 62.072 2.639 RESID 83 (I): CB 37.490 37.490 37.913 -0.423 RESID 83 (I): H 8.350 8.350 8.020 0.330 RESID 84 (K): N 129.400 129.400 128.375 1.025 RESID 84 (K): HA 4.490 4.490 4.334 0.156 RESID 84 (K): C 175.000 175.000 176.358 -1.358 RESID 84 (K): CA 56.070 56.070 57.246 -1.176 RESID 84 (K): CB 34.490 34.490 33.962 0.528 RESID 84 (K): H 9.160 9.160 8.652 0.508 RESID 85 (D): N 117.500 117.500 116.937 0.563 RESID 85 (D): HA 4.780 4.780 4.898 -0.118 RESID 85 (D): C 173.200 173.200 173.791 -0.591 RESID 85 (D): CA 53.090 53.090 53.858 -0.768 RESID 85 (D): CB 44.490 44.490 45.422 -0.932 RESID 85 (D): H 7.990 7.990 7.776 0.214 RESID 86 (V): N 119.400 119.400 121.079 -1.679 RESID 86 (V): HA 5.170 5.170 4.503 0.667 RESID 86 (V): C 172.500 172.500 175.000 -2.500 RESID 86 (V): CA 59.750 59.750 61.005 -1.254 RESID 86 (V): CB 35.160 35.160 34.187 0.973 RESID 86 (V): H 8.210 8.210 8.366 -0.156 RESID 87 (I): N 127.100 127.100 127.970 -0.870 RESID 87 (I): HA 4.210 4.210 4.458 -0.248 RESID 87 (I): C 173.600 173.600 174.556 -0.956 RESID 87 (I): CA 60.470 60.470 60.218 0.252 RESID 87 (I): CB 41.490 41.490 40.519 0.972 RESID 87 (I): H 9.190 9.190 8.739 0.451 RESID 88 (L): N 125.700 125.700 127.484 -1.784 RESID 88 (L): HA 5.040 5.040 4.753 0.287 RESID 88 (L): C 174.500 174.500 175.799 -1.299 RESID 88 (L): CA 52.940 52.940 53.995 -1.055 RESID 88 (L): CB 43.510 43.510 43.879 -0.369 RESID 88 (L): H 7.840 7.840 8.474 -0.634 RESID 89 (D): N 127.800 127.800 123.453 4.347 RESID 89 (D): HA 4.770 4.770 4.907 -0.137 RESID 89 (D): C 174.100 174.100 176.892 -2.792 RESID 89 (D): CA 52.620 52.620 52.334 0.286 RESID 89 (D): CB 44.070 44.070 44.359 -0.289 RESID 89 (D): H 8.280 8.280 8.514 -0.234 RESID 90 (E): N 122.400 122.400 124.199 -1.799 RESID 90 (E): HA 3.850 3.850 4.040 -0.190 RESID 90 (E): CA 58.830 58.830 59.163 -0.333 RESID 90 (E): CB 29.410 29.410 29.958 -0.548 RESID 90 (E): H 8.980 8.980 8.980 0.000 RESID 91 (N): HA 4.280 4.280 4.968 -0.688 RESID 91 (N): C 173.600 173.600 173.742 -0.142 RESID 91 (N): CA 54.160 54.160 53.180 0.980 RESID 91 (N): CB 39.900 39.900 40.303 -0.403 RESID 92 (L): N 117.400 117.400 119.943 -2.543 RESID 92 (L): HA 5.030 5.030 4.733 0.297 RESID 92 (L): C 174.700 174.700 174.154 0.546 RESID 92 (L): CA 53.700 53.700 54.614 -0.914 RESID 92 (L): CB 47.250 47.250 47.120 0.130 RESID 92 (L): H 7.110 7.110 7.842 -0.732 RESID 93 (I): N 121.300 121.300 121.837 -0.537 RESID 93 (I): HA 4.450 4.450 4.509 -0.059 RESID 93 (I): C 174.000 174.000 174.348 -0.348 RESID 93 (I): CA 60.970 60.970 60.790 0.180 RESID 93 (I): CB 40.630 40.630 40.160 0.471 RESID 93 (I): H 8.450 8.450 8.462 -0.012 RESID 94 (V): N 128.000 128.000 128.044 -0.044 RESID 94 (V): HA 4.840 4.840 5.067 -0.227 RESID 94 (V): C 174.000 174.000 174.686 -0.686 RESID 94 (V): CA 61.100 61.100 60.429 0.671 RESID 94 (V): CB 32.120 32.120 33.785 -1.665 RESID 94 (V): H 8.970 8.970 8.490 0.480 RESID 95 (V): N 127.700 127.700 127.260 0.440 RESID 95 (V): HA 4.670 4.670 4.642 0.028 RESID 95 (V): C 173.300 173.300 174.589 -1.289 RESID 95 (V): CA 60.840 60.840 60.718 0.123 RESID 95 (V): CB 34.240 34.240 35.128 -0.888 RESID 95 (V): H 9.420 9.420 8.585 0.835 RESID 96 (I): N 126.000 126.000 126.546 -0.546 RESID 96 (I): HA 5.220 5.220 5.000 0.220 RESID 96 (I): C 177.100 177.100 175.646 1.454 RESID 96 (I): CA 59.570 59.570 60.040 -0.470 RESID 96 (I): CB 40.750 40.750 40.533 0.217 RESID 96 (I): H 8.460 8.460 8.696 -0.236 RESID 97 (T): N 118.100 118.100 117.489 0.611 RESID 97 (T): HA 5.250 5.250 4.841 0.409 RESID 97 (T): C 176.300 176.300 175.648 0.652 RESID 97 (T): CA 59.650 59.650 59.807 -0.157 RESID 97 (T): CB 71.890 71.890 71.642 0.248 RESID 97 (T): H 9.050 9.050 8.443 0.607 RESID 98 (E): N 120.100 120.100 122.795 -2.695 RESID 98 (E): HA 4.120 4.120 3.956 0.164 RESID 98 (E): C 176.200 176.200 177.414 -1.214 RESID 98 (E): CA 57.890 57.890 59.532 -1.641 RESID 98 (E): CB 29.530 29.530 29.696 -0.166 RESID 98 (E): H 9.220 9.220 8.291 0.929 RESID 99 (E): HA 4.150 4.150 4.307 -0.157 RESID 99 (E): C 174.200 174.200 175.587 -1.387 RESID 99 (E): CA 58.210 58.210 56.212 1.998 RESID 99 (E): CB 29.870 29.870 28.846 1.024 RESID 100 (N): N 113.200 113.200 114.230 -1.030 RESID 100 (N): HA 4.110 4.110 4.354 -0.244 RESID 100 (N): C 173.700 173.700 173.825 -0.125 RESID 100 (N): CA 54.400 54.400 54.640 -0.240 RESID 100 (N): CB 35.860 35.860 36.262 -0.402 RESID 100 (N): H 8.020 8.020 8.279 -0.259 RESID 101 (E): N 115.500 115.500 116.838 -1.338 RESID 101 (E): HA 5.150 5.150 4.832 0.318 RESID 101 (E): C 174.900 174.900 175.251 -0.351 RESID 101 (E): CA 55.050 55.050 55.820 -0.770 RESID 101 (E): CB 31.400 31.400 32.845 -1.445 RESID 101 (E): H 7.230 7.230 7.343 -0.113 RESID 102 (V): N 122.700 122.700 121.941 0.759 RESID 102 (V): HA 4.920 4.920 4.634 0.286 RESID 102 (V): C 173.700 173.700 174.562 -0.862 RESID 102 (V): CA 60.920 60.920 61.580 -0.660 RESID 102 (V): CB 33.810 33.810 33.361 0.449 RESID 102 (V): H 8.710 8.710 8.646 0.064 RESID 103 (L): N 127.300 127.300 128.056 -0.756 RESID 103 (L): HA 4.300 4.300 4.922 -0.622 RESID 103 (L): C 174.500 174.500 175.390 -0.890 RESID 103 (L): CA 53.820 53.820 53.651 0.169 RESID 103 (L): H 9.140 9.140 8.522 0.618 RESID 104 (I): N 122.200 122.200 121.883 0.317 RESID 104 (I): HA 4.740 4.740 4.672 0.068 RESID 104 (I): C 173.600 173.600 174.556 -0.956 RESID 104 (I): CA 60.220 60.220 60.382 -0.162 RESID 104 (I): CB 39.150 39.150 39.441 -0.291 RESID 104 (I): H 8.470 8.470 8.235 0.235 RESID 105 (F): N 126.600 126.600 125.575 1.025 RESID 105 (F): HA 5.570 5.570 5.738 -0.168 RESID 105 (F): C 175.800 175.800 175.387 0.413 RESID 105 (F): CA 55.450 55.450 55.721 -0.271 RESID 105 (F): CB 43.670 43.670 42.269 1.401 RESID 105 (F): H 9.330 9.330 8.963 0.367 RESID 106 (N): N 116.000 116.000 118.424 -2.424 RESID 106 (N): HA 5.470 5.470 5.043 0.427 RESID 106 (N): C 176.700 176.700 177.146 -0.446 RESID 106 (N): CA 50.500 50.500 51.194 -0.694 RESID 106 (N): CB 38.600 38.600 39.535 -0.935 RESID 106 (N): H 7.710 7.710 8.226 -0.516 RESID 107 (Q): N 114.500 114.500 119.203 -4.703 RESID 107 (Q): HA 3.890 3.890 4.103 -0.213 RESID 107 (Q): C 173.700 173.700 176.573 -2.873 RESID 107 (Q): CA 57.510 57.510 58.586 -1.076 RESID 107 (Q): CB 27.090 27.090 28.730 -1.639 RESID 107 (Q): H 8.040 8.040 8.772 -0.732 RESID 108 (N): N 115.800 115.800 115.612 0.188 RESID 108 (N): HA 4.670 4.670 4.623 0.047 RESID 108 (N): C 173.600 173.600 175.001 -1.401 RESID 108 (N): CA 52.090 52.090 53.123 -1.034 RESID 108 (N): CB 38.860 38.860 38.616 0.244 RESID 108 (N): H 7.440 7.440 8.242 -0.802 RESID 109 (L): N 115.200 115.200 119.066 -3.866 RESID 109 (L): HA 3.530 3.530 3.854 -0.324 RESID 109 (L): C 174.700 174.700 175.072 -0.372 RESID 109 (L): CA 55.770 55.770 56.113 -0.343 RESID 109 (L): CB 38.700 38.700 40.272 -1.572 RESID 109 (L): H 8.220 8.220 7.701 0.519 RESID 110 (E): N 117.600 117.600 119.098 -1.498 RESID 110 (E): HA 4.420 4.420 4.749 -0.329 RESID 110 (E): C 175.800 175.800 176.036 -0.236 RESID 110 (E): CA 55.180 55.180 54.521 0.659 RESID 110 (E): CB 28.820 28.820 31.728 -2.908 RESID 110 (E): H 7.550 7.550 8.297 -0.747 RESID 111 (E): N 125.900 125.900 122.119 3.781 RESID 111 (E): HA 3.830 3.830 4.187 -0.357 RESID 111 (E): C 175.400 175.400 176.124 -0.724 RESID 111 (E): CA 56.640 56.640 57.485 -0.845 RESID 111 (E): CB 30.620 30.620 29.806 0.814 RESID 111 (E): H 8.350 8.350 8.919 -0.569 RESID 112 (L): N 128.000 128.000 126.509 1.491 RESID 112 (L): HA 4.270 4.270 4.472 -0.202 RESID 112 (L): C 176.100 176.100 176.588 -0.488 RESID 112 (L): CA 55.030 55.030 55.509 -0.479 RESID 112 (L): CB 42.770 42.770 44.022 -1.252 RESID 112 (L): H 9.110 9.110 8.250 0.860 RESID 113 (Y): N 116.300 116.300 119.641 -3.341 RESID 113 (Y): HA 4.330 4.330 4.664 -0.334 RESID 113 (Y): C 171.700 171.700 173.043 -1.343 RESID 113 (Y): CA 57.960 57.960 57.354 0.606 RESID 113 (Y): CB 41.720 41.720 42.017 -0.297 RESID 113 (Y): H 7.250 7.250 7.446 -0.196 RESID 114 (R): N 126.200 126.200 127.144 -0.944 RESID 114 (R): HA 5.020 5.020 4.940 0.080 RESID 114 (R): C 173.500 173.500 174.485 -0.985 RESID 114 (R): CA 54.620 54.620 54.927 -0.307 RESID 114 (R): CB 33.450 33.450 32.452 0.998 RESID 114 (R): H 6.560 6.560 8.062 -1.502 RESID 115 (G): N 111.300 111.300 112.735 -1.435 RESID 115 (G): C 178.100 178.100 171.358 6.742 RESID 115 (G): CA 44.410 44.410 44.652 -0.242 RESID 115 (G): H 8.320 8.320 8.231 0.089 RESID 116 (K): HA 4.770 4.770 4.588 0.182 RESID 116 (K): C 174.400 174.400 174.706 -0.306 RESID 116 (K): CA 55.190 55.190 55.239 -0.049 RESID 116 (K): CB 34.340 34.340 34.882 -0.541 RESID 117 (F): N 125.800 125.800 124.397 1.403 RESID 117 (F): HA 4.550 4.550 4.858 -0.308 RESID 117 (F): C 174.000 174.000 176.325 -2.325 RESID 117 (F): CA 56.850 56.850 57.001 -0.151 RESID 117 (F): CB 41.160 41.160 40.833 0.327 RESID 117 (F): H 8.090 8.090 8.586 -0.496 RESID 119 (N): HA 4.660 4.660 4.877 -0.217 RESID 119 (N): C 173.500 173.500 174.005 -0.505 RESID 119 (N): CA 52.480 52.480 52.389 0.090 RESID 119 (N): CB 38.190 38.190 38.263 -0.073 RESID 120 (L): N 120.200 120.200 122.065 -1.865 RESID 120 (L): HA 3.830 3.830 4.026 -0.196 RESID 120 (L): C 175.000 175.000 176.241 -1.241 RESID 120 (L): CA 56.270 56.270 56.272 -0.002 RESID 120 (L): CB 42.770 42.770 41.916 0.854 RESID 120 (L): H 6.900 6.900 7.574 -0.674 RESID 121 (N): N 124.200 124.200 124.847 -0.647 RESID 121 (N): HA 4.890 4.890 4.880 0.010 RESID 121 (N): C 174.300 174.300 175.315 -1.015 RESID 121 (N): CA 53.880 53.880 54.047 -0.167 RESID 121 (N): CB 40.440 40.440 41.049 -0.609 RESID 121 (N): H 8.900 8.900 8.570 0.330 RESID 122 (K): N 115.100 115.100 118.984 -3.884 RESID 122 (K): HA 4.470 4.470 4.616 -0.146 RESID 122 (K): C 172.500 172.500 174.048 -1.548 RESID 122 (K): CA 55.700 55.700 55.549 0.151 RESID 122 (K): CB 35.660 35.660 36.842 -1.181 RESID 122 (K): H 7.410 7.410 7.747 -0.337 RESID 123 (V): N 121.500 121.500 121.351 0.149 RESID 123 (V): HA 4.820 4.820 4.451 0.369 RESID 123 (V): C 173.400 173.400 175.109 -1.709 RESID 123 (V): CA 60.690 60.690 61.328 -0.638 RESID 123 (V): CB 34.150 34.150 33.621 0.529 RESID 123 (V): H 7.730 7.730 8.359 -0.629 RESID 124 (L): N 126.600 126.600 130.141 -3.541 RESID 124 (L): HA 4.720 4.720 4.804 -0.084 RESID 124 (L): C 174.200 174.200 175.099 -0.899 RESID 124 (L): CA 53.380 53.380 54.267 -0.887 RESID 124 (L): CB 45.110 45.110 45.096 0.014 RESID 124 (L): H 9.060 9.060 8.589 0.471 RESID 125 (V): N 120.300 120.300 121.212 -0.912 RESID 125 (V): HA 4.670 4.670 4.475 0.195 RESID 125 (V): C 174.700 174.700 175.410 -0.710 RESID 125 (V): CA 60.290 60.290 61.414 -1.124 RESID 125 (V): CB 34.250 34.250 34.249 0.001 RESID 125 (V): H 8.030 8.030 8.386 -0.356 RESID 126 (R): N 127.100 127.100 127.108 -0.008 RESID 126 (R): HA 4.470 4.470 4.763 -0.293 RESID 126 (R): C 174.400 174.400 175.385 -0.985 RESID 126 (R): CA 55.830 55.830 53.679 2.151 RESID 126 (R): CB 31.300 31.300 31.204 0.095 RESID 126 (R): H 8.630 8.630 8.498 0.132 RESID 127 (N): HA 4.290 4.290 4.348 -0.058 RESID 127 (N): C 172.600 172.600 175.466 -2.866 RESID 127 (N): CA 56.060 56.060 56.456 -0.396 RESID 127 (N): CB 36.950 36.950 37.566 -0.616 RESID 128 (D): N 117.600 117.600 121.469 -3.869 RESID 128 (D): HA 4.450 4.450 4.625 -0.175 RESID 128 (D): C 174.000 174.000 175.512 -1.512 RESID 128 (D): CA 53.520 53.520 53.930 -0.410 RESID 128 (D): CB 39.810 39.810 41.751 -1.941 RESID 128 (D): H 8.560 8.560 8.288 0.272 RESID 129 (L): N 121.500 121.500 120.355 1.145 RESID 129 (L): HA 5.070 5.070 4.661 0.409 RESID 129 (L): C 174.800 174.800 174.793 0.007 RESID 129 (L): CA 53.800 53.800 54.224 -0.424 RESID 129 (L): CB 45.120 45.120 44.457 0.663 RESID 129 (L): H 7.730 7.730 7.884 -0.154 RESID 130 (V): N 120.600 120.600 121.365 -0.765 RESID 130 (V): HA 4.710 4.710 4.694 0.016 RESID 130 (V): C 173.500 173.500 173.606 -0.106 RESID 130 (V): CA 60.520 60.520 59.659 0.861 RESID 130 (V): CB 33.750 33.750 35.046 -1.296 RESID 130 (V): H 8.410 8.410 7.907 0.503 RESID 131 (V): HA 4.600 4.600 4.779 -0.179 RESID 131 (V): CA 60.590 60.590 60.476 0.114 RESID 131 (V): CB 33.860 33.860 35.535 -1.675 RESID 132 (I): HA 4.300 4.300 4.362 -0.062 RESID 132 (I): C 174.900 174.900 174.423 0.477 RESID 132 (I): CA 60.480 60.480 60.272 0.208 RESID 132 (I): CB 40.050 40.050 40.401 -0.351 RESID 133 (I): N 126.200 126.200 127.027 -0.827 RESID 133 (I): HA 4.670 4.670 4.421 0.249 RESID 133 (I): C 174.200 174.200 174.084 0.116 RESID 133 (I): CA 59.930 59.930 58.565 1.365 RESID 133 (I): CB 39.120 39.120 37.809 1.311 RESID 133 (I): H 8.490 8.490 8.575 -0.085 RESID 134 (D): N 130.100 130.100 125.470 4.630 RESID 134 (D): HA 4.950 4.950 5.184 -0.234 RESID 134 (D): C 174.600 174.600 176.575 -1.975 RESID 134 (D): CA 52.390 52.390 52.110 0.280 RESID 134 (D): CB 43.370 43.370 43.881 -0.511 RESID 134 (D): H 8.360 8.360 8.129 0.231 RESID 135 (E): N 118.000 118.000 121.531 -3.531 RESID 135 (E): HA 4.210 4.210 3.891 0.319 RESID 135 (E): C 176.200 176.200 177.357 -1.157 RESID 135 (E): CA 58.750 58.750 59.177 -0.427 RESID 135 (E): CB 30.290 30.290 29.765 0.525 RESID 135 (E): H 7.840 7.840 8.574 -0.734 RESID 136 (Q): N 115.200 115.200 116.889 -1.689 RESID 136 (Q): HA 4.870 4.870 4.224 0.646 RESID 136 (Q): C 174.900 174.900 175.642 -0.742 RESID 136 (Q): CA 55.500 55.500 57.032 -1.532 RESID 136 (Q): CB 30.930 30.930 29.854 1.076 RESID 136 (Q): H 8.860 8.860 8.278 0.582 RESID 137 (K): N 118.100 118.100 114.204 3.896 RESID 137 (K): HA 4.910 4.910 4.480 0.430 RESID 137 (K): C 172.400 172.400 173.612 -1.212 RESID 137 (K): CA 55.900 55.900 55.219 0.681 RESID 137 (K): CB 35.540 35.540 34.764 0.776 RESID 137 (K): H 8.260 8.260 8.069 0.191 RESID 138 (L): N 123.500 123.500 122.107 1.393 RESID 138 (L): HA 4.860 4.860 4.755 0.105 RESID 138 (L): C 174.400 174.400 175.996 -1.596 RESID 138 (L): CA 53.510 53.510 53.712 -0.202 RESID 138 (L): CB 44.960 44.960 44.499 0.461 RESID 138 (L): H 8.410 8.410 8.454 -0.044 RESID 139 (T): N 123.600 123.600 123.434 0.166 RESID 139 (T): HA 4.830 4.830 4.614 0.216 RESID 139 (T): C 171.400 171.400 172.564 -1.164 RESID 139 (T): CA 62.240 62.240 62.175 0.065 RESID 139 (T): CB 70.120 70.120 70.067 0.053 RESID 139 (T): H 8.820 8.820 8.397 0.423 RESID 140 (L): N 130.500 130.500 129.157 1.343 RESID 140 (L): HA 5.030 5.030 4.601 0.429 RESID 140 (L): C 173.700 173.700 175.241 -1.541 RESID 140 (L): CA 53.380 53.380 54.441 -1.061 RESID 140 (L): CB 44.890 44.890 44.026 0.864 RESID 140 (L): H 9.250 9.250 8.638 0.612 RESID 141 (I): N 127.300 127.300 128.452 -1.152 RESID 141 (I): HA 4.660 4.660 4.359 0.301 RESID 141 (I): C 174.200 174.200 174.432 -0.232 RESID 141 (I): CA 59.510 59.510 60.522 -1.012 RESID 141 (I): CB 38.850 38.850 39.872 -1.022 RESID 141 (I): H 9.140 9.140 8.480 0.660 RESID 142 (R): N 126.500 126.500 127.158 -0.658 RESID 142 (R): HA 4.880 4.880 4.598 0.282 RESID 142 (R): C 175.100 175.100 175.806 -0.706 RESID 142 (R): CA 54.540 54.540 55.306 -0.765 RESID 142 (R): CB 31.500 31.500 32.035 -0.535 RESID 142 (R): H 8.550 8.550 8.710 -0.160 N HA C CA CB H RESID -1 (V): -3.017 -0.226 0.223 0.888 -2.142 -0.331 RESID 0 (I): -0.102 -0.428 -0.161 0.457 0.085 -0.088 RESID 1 (M): 2.017 -0.174 -0.507 -1.312 -0.476 -0.089 RESID 2 (S): -1.445 0.043 1.584 -0.068 -1.884 -0.256 RESID 3 (E): 2.667 -0.133 -0.816 -0.120 -0.375 0.898 RESID 4 (L): -0.961 -0.052 -0.497 -0.877 0.139 0.410 RESID 5 (K): -1.989 0.350 0.307 -0.166 0.283 0.446 RESID 6 (L): -1.421 0.324 -0.565 -0.455 1.692 0.623 RESID 7 (K): 0.069 0.480 ----- -0.761 0.952 0.682 RESID 8 (P): ----- -0.837 ----- -0.383 -2.158 ----- RESID 9 (L): 0.058 -0.211 ----- 1.060 -1.438 0.251 RESID 10 (P): ----- 0.041 ----- 0.665 -0.736 ----- RESID 11 (K): -2.735 -0.181 -0.212 0.080 -1.025 -0.226 RESID 12 (V): -1.948 0.004 -0.755 -1.367 -1.296 -0.328 RESID 13 (E): 0.730 -0.142 -0.102 -0.642 -0.199 -0.217 RESID 14 (L): -0.892 0.076 ----- -0.526 -0.163 0.243 RESID 15 (P): ----- 0.157 ----- -0.611 -0.241 ----- RESID 16 (P): ----- 0.160 ----- -0.578 -0.031 ----- RESID 17 (D): -0.688 0.028 -0.285 -0.430 0.112 -0.209 RESID 18 (F): -2.103 0.035 0.124 -0.866 -0.091 0.164 RESID 19 (V): -1.757 -0.199 -1.350 -0.510 -0.294 -0.123 RESID 20 (D): -0.128 -0.030 -0.378 -0.732 -0.248 -0.190 RESID 21 (V): -0.353 -0.061 -0.044 0.023 -0.283 0.097 RESID 22 (I): -0.702 -0.337 -1.335 1.544 1.281 0.073 RESID 23 (R): -2.087 -0.549 -0.842 0.587 -0.055 0.107 RESID 24 (I): -2.243 0.018 0.866 -0.374 0.227 -0.269 RESID 25 (K): 0.792 0.070 0.355 -1.388 -0.817 0.281 RESID 26 (L): -0.770 0.004 -1.259 -1.569 0.513 -0.021 RESID 27 (Q): 2.017 -0.378 0.399 0.951 -0.410 -0.427 RESID 28 (G): 0.142 ----- -0.302 0.395 ----- 0.248 RESID 29 (K): -0.091 -0.212 -0.188 0.382 -1.039 0.495 RESID 30 (T): 1.137 0.328 0.324 0.414 -0.482 0.099 RESID 31 (V): 1.936 -0.003 -0.449 -0.928 0.684 0.196 RESID 32 (R): -2.662 -0.044 0.533 -0.450 -0.409 -0.514 RESID 33 (T): -0.871 -0.375 -0.480 0.511 0.708 -0.212 RESID 34 (G): 1.953 ----- -0.176 0.161 ----- 0.388 RESID 35 (D): -0.368 -0.204 -0.731 0.209 -0.285 0.181 RESID 36 (V): -1.572 0.310 0.402 0.099 -0.438 -0.087 RESID 37 (I): -3.914 0.117 -0.508 -1.491 0.679 0.511 RESID 38 (G): -0.943 ----- -0.685 0.304 ----- 0.212 RESID 39 (I): -1.357 -0.012 -0.802 -1.005 -0.014 0.726 RESID 40 (S): -1.482 0.002 0.094 0.076 -0.479 -0.159 RESID 41 (I): -0.853 -0.085 -0.454 -0.690 -0.871 0.440 RESID 42 (L): -2.466 -0.102 0.079 -0.098 -2.050 0.387 RESID 43 (G): -1.034 ----- 0.266 0.236 ----- -0.336 RESID 44 (K): 0.687 -0.009 -0.132 -1.240 -0.475 0.080 RESID 45 (E): -4.126 -0.221 0.544 0.566 -0.531 -0.173 RESID 46 (V): 2.149 -0.183 1.112 2.063 -0.105 0.589 RESID 47 (K): -3.946 0.489 0.026 -0.098 1.290 -0.514 RESID 48 (F): -5.918 -0.009 -0.915 -0.039 1.597 0.577 RESID 49 (K): -1.446 0.038 0.507 -0.778 -0.590 0.576 RESID 50 (V): -0.264 0.186 -1.017 -1.533 -1.208 1.180 RESID 51 (V): 2.896 -0.223 0.296 -0.149 -0.216 -0.063 RESID 52 (Q): -0.997 -0.309 -1.116 1.024 0.026 -0.043 RESID 53 (A): 3.130 -0.090 -0.981 0.403 -2.087 -0.497 RESID 54 (Y): 0.007 -0.434 ----- -1.611 -0.884 0.220 RESID 55 (P): ----- -0.083 ----- 1.074 1.653 ----- RESID 56 (S): -8.340 -0.077 ----- -1.964 0.334 -0.722 RESID 57 (P): ----- 0.493 ----- 0.076 2.668 ----- RESID 58 (L): -3.298 -0.224 -0.635 0.006 -1.096 0.532 RESID 59 (R): -0.823 0.414 -0.041 -0.934 -0.743 -0.459 RESID 60 (V): -0.598 -0.531 0.736 1.542 -1.990 0.165 RESID 61 (E): 0.587 0.239 0.347 -0.138 0.068 0.792 RESID 62 (D): -1.933 -0.099 0.167 0.268 -0.127 -0.157 RESID 63 (R): -4.993 0.083 -0.638 -1.497 -0.401 -0.302 RESID 64 (T): 4.287 -0.369 -0.455 0.215 -0.063 0.134 RESID 65 (K): 4.473 -0.261 -1.009 0.599 -0.363 0.243 RESID 66 (I): 3.299 0.107 -1.460 -0.496 -1.850 -0.093 RESID 67 (T): 0.766 -0.269 0.104 -0.597 -0.070 0.429 RESID 68 (L): -0.213 0.364 0.388 -0.791 -1.116 0.266 RESID 69 (V): -2.591 0.027 ----- -1.256 0.117 0.763 RESID 70 (T): -3.508 -0.091 ----- -1.594 -0.019 -0.047 RESID 72 (P): ----- -0.561 ----- 1.877 1.984 ----- RESID 73 (V): 1.059 0.450 -1.584 -1.671 0.612 -0.708 RESID 74 (D): 3.648 0.242 -1.364 -1.031 2.580 -0.129 RESID 75 (V): -1.978 0.371 -0.514 -0.340 0.319 -0.557 RESID 76 (L): 2.320 0.032 -1.665 -0.535 1.296 0.741 RESID 77 (E): -3.500 0.815 -0.182 -1.727 2.417 -0.551 RESID 78 (A): -1.033 0.137 -1.226 -0.643 0.755 0.494 RESID 79 (K): ----- 0.165 -0.852 -0.261 -1.714 ----- RESID 80 (I): 1.874 -0.187 -2.251 -0.408 1.930 -1.110 RESID 81 (K): ----- -0.299 ----- 0.274 -0.518 ----- RESID 82 (G): 0.926 ----- 0.449 2.306 ----- -0.564 RESID 83 (I): 2.127 -0.535 -1.426 2.639 -0.423 0.330 RESID 84 (K): 1.025 0.156 -1.358 -1.176 0.528 0.508 RESID 85 (D): 0.563 -0.118 -0.591 -0.768 -0.932 0.214 RESID 86 (V): -1.679 0.667 -2.500 -1.254 0.973 -0.156 RESID 87 (I): -0.870 -0.248 -0.956 0.252 0.972 0.451 RESID 88 (L): -1.784 0.287 -1.299 -1.055 -0.369 -0.634 RESID 89 (D): 4.347 -0.137 -2.792 0.286 -0.289 -0.234 RESID 90 (E): -1.799 -0.190 ----- -0.333 -0.548 0.000 RESID 91 (N): ----- -0.688 -0.142 0.980 -0.403 ----- RESID 92 (L): -2.543 0.297 0.546 -0.914 0.130 -0.732 RESID 93 (I): -0.537 -0.059 -0.348 0.180 0.471 -0.012 RESID 94 (V): -0.044 -0.227 -0.686 0.671 -1.665 0.480 RESID 95 (V): 0.440 0.028 -1.289 0.123 -0.888 0.835 RESID 96 (I): -0.546 0.220 1.454 -0.470 0.217 -0.236 RESID 97 (T): 0.611 0.409 0.652 -0.157 0.248 0.607 RESID 98 (E): -2.695 0.164 -1.214 -1.641 -0.166 0.929 RESID 99 (E): ----- -0.157 -1.387 1.998 1.024 ----- RESID 100 (N): -1.030 -0.244 -0.125 -0.240 -0.402 -0.259 RESID 101 (E): -1.338 0.318 -0.351 -0.770 -1.445 -0.113 RESID 102 (V): 0.759 0.286 -0.862 -0.660 0.449 0.064 RESID 103 (L): -0.756 -0.622 -0.890 0.169 ----- 0.618 RESID 104 (I): 0.317 0.068 -0.956 -0.162 -0.291 0.235 RESID 105 (F): 1.025 -0.168 0.413 -0.271 1.401 0.367 RESID 106 (N): -2.424 0.427 -0.446 -0.694 -0.935 -0.516 RESID 107 (Q): -4.703 -0.213 -2.873 -1.076 -1.639 -0.732 RESID 108 (N): 0.188 0.047 -1.401 -1.034 0.244 -0.802 RESID 109 (L): -3.866 -0.324 -0.372 -0.343 -1.572 0.519 RESID 110 (E): -1.498 -0.329 -0.236 0.659 -2.908 -0.747 RESID 111 (E): 3.781 -0.357 -0.724 -0.845 0.814 -0.569 RESID 112 (L): 1.491 -0.202 -0.488 -0.479 -1.252 0.860 RESID 113 (Y): -3.341 -0.334 -1.343 0.606 -0.297 -0.196 RESID 114 (R): -0.944 0.080 -0.985 -0.307 0.998 -1.502 RESID 115 (G): -1.435 ----- 6.742 -0.242 ----- 0.089 RESID 116 (K): ----- 0.182 -0.306 -0.049 -0.541 ----- RESID 117 (F): 1.403 -0.308 -2.325 -0.151 0.327 -0.496 RESID 119 (N): ----- -0.217 -0.505 0.090 -0.073 ----- RESID 120 (L): -1.865 -0.196 -1.241 -0.002 0.854 -0.674 RESID 121 (N): -0.647 0.010 -1.015 -0.167 -0.609 0.330 RESID 122 (K): -3.884 -0.146 -1.548 0.151 -1.181 -0.337 RESID 123 (V): 0.149 0.369 -1.709 -0.638 0.529 -0.629 RESID 124 (L): -3.541 -0.084 -0.899 -0.887 0.014 0.471 RESID 125 (V): -0.912 0.195 -0.710 -1.124 0.001 -0.356 RESID 126 (R): -0.008 -0.293 -0.985 2.151 0.095 0.132 RESID 127 (N): ----- -0.058 -2.866 -0.396 -0.616 ----- RESID 128 (D): -3.869 -0.175 -1.512 -0.410 -1.941 0.272 RESID 129 (L): 1.145 0.409 0.007 -0.424 0.663 -0.154 RESID 130 (V): -0.765 0.016 -0.106 0.861 -1.296 0.503 RESID 131 (V): ----- -0.179 ----- 0.114 -1.675 ----- RESID 132 (I): ----- -0.062 0.477 0.208 -0.351 ----- RESID 133 (I): -0.827 0.249 0.116 1.365 1.311 -0.085 RESID 134 (D): 4.630 -0.234 -1.975 0.280 -0.511 0.231 RESID 135 (E): -3.531 0.319 -1.157 -0.427 0.525 -0.734 RESID 136 (Q): -1.689 0.646 -0.742 -1.532 1.076 0.582 RESID 137 (K): 3.896 0.430 -1.212 0.681 0.776 0.191 RESID 138 (L): 1.393 0.105 -1.596 -0.202 0.461 -0.044 RESID 139 (T): 0.166 0.216 -1.164 0.065 0.053 0.423 RESID 140 (L): 1.343 0.429 -1.541 -1.061 0.864 0.612 RESID 141 (I): -1.152 0.301 -0.232 -1.012 -1.022 0.660 RESID 142 (R): -0.658 0.282 -0.706 -0.765 -0.535 -0.160 DATA CS_STAT_INFO N RMS: 2.297 ppm Count: 127 Average Difference: 0.589 +/- 2.229 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 150 Average Difference: 0.007 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 1.179 ppm Count: 125 Average Difference: 0.523 +/- 1.061 ppm DATA CS_STAT_INFO CA RMS: 0.894 ppm Count: 143 Average Difference: 0.195 +/- 0.875 ppm DATA CS_STAT_INFO CB RMS: 1.027 ppm Count: 135 Average Difference: 0.151 +/- 1.020 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 127 Average Difference: -0.046 +/- 0.475 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID -2 (G): N 110.000 110.000 111.669 -1.669 RESID -2 (G): CA 45.150 45.150 45.109 0.041 RESID -2 (G): H 8.390 8.390 8.158 0.232 RESID -1 (V): N 119.730 119.730 124.865 -5.135 RESID -1 (V): HA 4.040 4.040 4.303 -0.263 RESID -1 (V): C 175.880 175.880 175.285 0.595 RESID -1 (V): CA 62.110 62.110 61.195 0.915 RESID -1 (V): CB 32.760 32.760 34.971 -2.211 RESID -1 (V): H 7.870 7.870 7.972 -0.102 RESID 0 (I): N 125.570 125.570 124.989 0.581 RESID 0 (I): HA 4.090 4.090 4.449 -0.359 RESID 0 (I): C 175.850 175.850 175.787 0.063 RESID 0 (I): CA 60.800 60.800 60.109 0.691 RESID 0 (I): CB 38.470 38.470 38.296 0.174 RESID 0 (I): H 8.230 8.230 8.229 0.001 RESID 1 (M): N 125.930 125.930 125.228 0.702 RESID 1 (M): HA 4.540 4.540 4.759 -0.219 RESID 1 (M): C 174.830 174.830 175.684 -0.854 RESID 1 (M): CA 54.790 54.790 55.379 -0.589 RESID 1 (M): CB 32.640 32.640 33.432 -0.792 RESID 1 (M): H 8.370 8.370 8.401 -0.031 RESID 2 (S): N 116.400 116.400 117.192 -0.792 RESID 2 (S): HA 5.030 5.030 5.164 -0.134 RESID 2 (S): C 174.330 174.330 173.686 0.644 RESID 2 (S): CA 57.320 57.320 57.008 0.312 RESID 2 (S): CB 64.790 64.790 66.332 -1.542 RESID 2 (S): H 7.990 7.990 8.411 -0.421 RESID 3 (E): N 123.670 123.670 122.495 1.175 RESID 3 (E): HA 5.250 5.250 5.403 -0.153 RESID 3 (E): C 172.980 172.980 174.362 -1.382 RESID 3 (E): CA 55.390 55.390 55.620 -0.230 RESID 3 (E): CB 33.910 33.910 34.576 -0.666 RESID 3 (E): H 9.430 9.430 8.643 0.787 RESID 4 (L): N 125.350 125.350 124.653 0.697 RESID 4 (L): HA 4.870 4.870 4.898 -0.028 RESID 4 (L): C 174.000 174.000 174.483 -0.483 RESID 4 (L): CA 53.020 53.020 53.673 -0.653 RESID 4 (L): CB 46.040 46.040 45.694 0.346 RESID 4 (L): H 8.930 8.930 8.551 0.379 RESID 5 (K): N 124.640 124.640 126.091 -1.451 RESID 5 (K): HA 5.360 5.360 4.976 0.384 RESID 5 (K): C 175.660 175.660 175.409 0.251 RESID 5 (K): CA 54.940 54.940 55.264 -0.324 RESID 5 (K): CB 34.280 34.280 34.033 0.247 RESID 5 (K): H 8.840 8.840 8.389 0.451 RESID 6 (L): N 123.460 123.460 125.145 -1.685 RESID 6 (L): HA 5.430 5.430 5.171 0.259 RESID 6 (L): C 174.630 174.630 175.293 -0.663 RESID 6 (L): CA 52.900 52.900 53.526 -0.626 RESID 6 (L): CB 46.910 46.910 45.387 1.523 RESID 6 (L): H 8.820 8.820 8.332 0.488 RESID 7 (K): N 122.230 122.230 121.626 0.604 RESID 7 (K): HA 5.490 5.490 5.056 0.434 RESID 7 (K): CA 52.270 52.270 52.933 -0.663 RESID 7 (K): CB 37.500 37.500 37.024 0.476 RESID 7 (K): H 9.110 9.110 8.486 0.624 RESID 8 (P): HA 4.100 4.100 4.584 -0.484 RESID 8 (P): CA 62.440 62.440 62.286 0.154 RESID 8 (P): CB 30.640 30.640 32.809 -2.169 RESID 9 (L): N 123.250 123.250 121.635 1.615 RESID 9 (L): HA 4.320 4.320 4.438 -0.118 RESID 9 (L): CA 57.680 57.680 56.517 1.163 RESID 9 (L): CB 38.760 38.760 40.111 -1.351 RESID 9 (L): H 8.490 8.490 7.937 0.553 RESID 10 (P): HA 4.530 4.530 4.455 0.075 RESID 10 (P): CA 62.880 62.880 62.141 0.739 RESID 10 (P): CB 31.420 31.420 32.122 -0.702 RESID 11 (K): N 119.160 119.160 121.700 -2.540 RESID 11 (K): HA 4.110 4.110 4.221 -0.111 RESID 11 (K): C 175.680 175.680 175.577 0.103 RESID 11 (K): CA 56.210 56.210 56.473 -0.263 RESID 11 (K): CB 30.660 30.660 31.890 -1.230 RESID 11 (K): H 8.180 8.180 8.304 -0.124 RESID 12 (V): N 121.820 121.820 123.293 -1.473 RESID 12 (V): HA 4.280 4.280 4.186 0.094 RESID 12 (V): C 173.690 173.690 174.490 -0.800 RESID 12 (V): CA 59.830 59.830 60.974 -1.144 RESID 12 (V): CB 34.550 34.550 34.556 -0.006 RESID 12 (V): H 7.530 7.530 8.396 -0.866 RESID 13 (E): N 125.610 125.610 126.431 -0.821 RESID 13 (E): HA 4.330 4.330 4.671 -0.341 RESID 13 (E): C 175.390 175.390 175.099 0.291 RESID 13 (E): CA 55.220 55.220 55.582 -0.362 RESID 13 (E): CB 29.970 29.970 30.288 -0.318 RESID 13 (E): H 8.270 8.270 8.515 -0.245 RESID 14 (L): N 125.880 125.880 128.041 -2.161 RESID 14 (L): HA 4.520 4.520 4.579 -0.059 RESID 14 (L): CA 51.660 51.660 52.043 -0.383 RESID 14 (L): CB 41.750 41.750 41.990 -0.240 RESID 14 (L): H 8.480 8.480 8.346 0.134 RESID 15 (P): HA 4.760 4.760 4.701 0.059 RESID 15 (P): CA 61.330 61.330 61.811 -0.481 RESID 15 (P): CB 31.060 31.060 31.469 -0.409 RESID 16 (P): HA 4.390 4.390 4.247 0.143 RESID 16 (P): CA 64.550 64.550 65.073 -0.522 RESID 16 (P): CB 31.770 31.770 31.813 -0.043 RESID 17 (D): N 115.820 115.820 116.696 -0.876 RESID 17 (D): HA 4.620 4.620 4.547 0.073 RESID 17 (D): C 177.100 177.100 177.600 -0.500 RESID 17 (D): CA 53.890 53.890 55.039 -1.149 RESID 17 (D): CB 39.120 39.120 39.339 -0.219 RESID 17 (D): H 8.560 8.560 8.772 -0.212 RESID 18 (F): N 119.610 119.610 121.633 -2.023 RESID 18 (F): HA 4.180 4.180 4.120 0.060 RESID 18 (F): C 176.740 176.740 176.636 0.104 RESID 18 (F): CA 61.020 61.020 61.833 -0.813 RESID 18 (F): CB 39.230 39.230 39.284 -0.054 RESID 18 (F): H 7.940 7.940 7.761 0.179 RESID 19 (V): N 116.370 116.370 118.260 -1.890 RESID 19 (V): HA 3.350 3.350 3.551 -0.201 RESID 19 (V): C 176.400 176.400 177.580 -1.180 RESID 19 (V): CA 66.510 66.510 67.154 -0.644 RESID 19 (V): CB 31.020 31.020 31.450 -0.430 RESID 19 (V): H 8.010 8.010 8.019 -0.009 RESID 20 (D): N 119.190 119.190 119.105 0.085 RESID 20 (D): HA 4.310 4.310 4.352 -0.042 RESID 20 (D): C 178.360 178.360 178.493 -0.133 RESID 20 (D): CA 57.110 57.110 57.491 -0.381 RESID 20 (D): CB 40.450 40.450 40.733 -0.282 RESID 20 (D): H 7.420 7.420 7.552 -0.132 RESID 21 (V): N 119.830 119.830 120.067 -0.237 RESID 21 (V): HA 3.510 3.510 3.517 -0.007 RESID 21 (V): C 178.100 178.100 177.934 0.166 RESID 21 (V): CA 65.570 65.570 66.327 -0.757 RESID 21 (V): CB 31.410 31.410 31.592 -0.182 RESID 21 (V): H 7.190 7.190 7.294 -0.104 RESID 22 (I): N 118.490 118.490 118.957 -0.467 RESID 22 (I): HA 3.170 3.170 3.458 -0.288 RESID 22 (I): C 176.660 176.660 177.988 -1.328 RESID 22 (I): CA 65.220 65.220 63.475 1.745 RESID 22 (I): CB 37.500 37.500 36.137 1.363 RESID 22 (I): H 7.660 7.660 7.514 0.146 RESID 23 (R): N 118.260 118.260 120.535 -2.275 RESID 23 (R): HA 3.380 3.380 3.930 -0.550 RESID 23 (R): C 178.060 178.060 178.852 -0.792 RESID 23 (R): CA 60.570 60.570 60.002 0.568 RESID 23 (R): CB 30.070 30.070 30.127 -0.057 RESID 23 (R): H 7.830 7.830 7.734 0.096 RESID 24 (I): N 116.750 116.750 118.862 -2.112 RESID 24 (I): HA 3.720 3.720 3.747 -0.027 RESID 24 (I): C 179.090 179.090 177.739 1.351 RESID 24 (I): CA 64.060 64.060 64.640 -0.580 RESID 24 (I): CB 38.030 38.030 37.909 0.121 RESID 24 (I): H 7.350 7.350 7.701 -0.351 RESID 25 (K): N 118.700 118.700 118.825 -0.125 RESID 25 (K): HA 4.090 4.090 4.036 0.054 RESID 25 (K): C 178.560 178.560 178.552 0.008 RESID 25 (K): CA 57.650 57.650 59.382 -1.732 RESID 25 (K): CB 32.090 32.090 32.623 -0.533 RESID 25 (K): H 7.880 7.880 7.674 0.206 RESID 26 (L): N 116.380 116.380 119.410 -3.030 RESID 26 (L): HA 4.230 4.230 4.116 0.114 RESID 26 (L): C 175.880 175.880 177.151 -1.271 RESID 26 (L): CA 54.090 54.090 55.912 -1.822 RESID 26 (L): CB 43.310 43.310 42.461 0.849 RESID 26 (L): H 7.860 7.860 7.792 0.068 RESID 27 (Q): N 119.210 119.210 117.308 1.902 RESID 27 (Q): HA 3.530 3.530 3.835 -0.305 RESID 27 (Q): C 177.480 177.480 177.152 0.328 RESID 27 (Q): CA 58.370 58.370 57.413 0.957 RESID 27 (Q): CB 28.300 28.300 28.762 -0.462 RESID 27 (Q): H 7.190 7.190 7.577 -0.387 RESID 28 (G): N 113.490 113.490 113.546 -0.056 RESID 28 (G): C 174.070 174.070 174.398 -0.328 RESID 28 (G): CA 45.280 45.280 44.942 0.338 RESID 28 (G): H 8.940 8.940 8.612 0.328 RESID 29 (K): N 122.060 122.060 122.280 -0.220 RESID 29 (K): HA 4.400 4.400 4.602 -0.202 RESID 29 (K): C 175.560 175.560 175.663 -0.103 RESID 29 (K): CA 55.660 55.660 55.266 0.394 RESID 29 (K): CB 32.870 32.870 34.029 -1.159 RESID 29 (K): H 8.350 8.350 7.849 0.501 RESID 30 (T): N 118.150 118.150 117.011 1.139 RESID 30 (T): HA 5.330 5.330 5.033 0.297 RESID 30 (T): C 174.860 174.860 174.585 0.275 RESID 30 (T): CA 62.040 62.040 61.457 0.583 RESID 30 (T): CB 69.420 69.420 70.333 -0.913 RESID 30 (T): H 8.410 8.410 8.366 0.044 RESID 31 (V): N 122.510 122.510 120.983 1.527 RESID 31 (V): HA 4.570 4.570 4.589 -0.019 RESID 31 (V): C 172.970 172.970 173.488 -0.518 RESID 31 (V): CA 59.450 59.450 60.047 -0.597 RESID 31 (V): CB 35.880 35.880 34.700 1.180 RESID 31 (V): H 9.140 9.140 8.881 0.259 RESID 32 (R): N 120.640 120.640 120.416 0.224 RESID 32 (R): HA 4.750 4.750 4.818 -0.068 RESID 32 (R): C 175.650 175.650 175.365 0.285 RESID 32 (R): CA 53.650 53.650 54.446 -0.796 RESID 32 (R): CB 33.870 33.870 34.787 -0.917 RESID 32 (R): H 8.420 8.420 8.815 -0.395 RESID 33 (T): N 118.590 118.590 116.884 1.706 RESID 33 (T): HA 3.410 3.410 3.885 -0.475 RESID 33 (T): C 175.020 175.020 175.964 -0.944 RESID 33 (T): CA 65.660 65.660 64.733 0.928 RESID 33 (T): CB 69.400 69.400 68.571 0.829 RESID 33 (T): H 8.370 8.370 8.492 -0.122 RESID 34 (G): N 117.350 117.350 115.779 1.571 RESID 34 (G): C 174.350 174.350 174.367 -0.017 RESID 34 (G): CA 45.000 45.000 44.874 0.126 RESID 34 (G): H 9.090 9.090 8.529 0.561 RESID 35 (D): N 122.240 122.240 123.519 -1.279 RESID 35 (D): HA 4.470 4.470 4.686 -0.216 RESID 35 (D): C 174.570 174.570 175.173 -0.603 RESID 35 (D): CA 55.570 55.570 55.161 0.409 RESID 35 (D): CB 41.680 41.680 41.794 -0.114 RESID 35 (D): H 8.010 8.010 7.805 0.205 RESID 36 (V): N 119.860 119.860 121.021 -1.161 RESID 36 (V): HA 4.950 4.950 4.810 0.140 RESID 36 (V): C 176.330 176.330 175.923 0.407 RESID 36 (V): CA 61.710 61.710 61.127 0.583 RESID 36 (V): CB 32.900 32.900 33.767 -0.867 RESID 36 (V): H 8.330 8.330 8.351 -0.021 RESID 37 (I): N 124.990 124.990 127.564 -2.574 RESID 37 (I): HA 4.630 4.630 4.506 0.124 RESID 37 (I): C 174.400 174.400 174.913 -0.513 RESID 37 (I): CA 58.990 58.990 60.484 -1.494 RESID 37 (I): CB 41.810 41.810 41.207 0.603 RESID 37 (I): H 9.160 9.160 8.735 0.425 RESID 38 (G): N 112.060 112.060 112.808 -0.748 RESID 38 (G): C 172.920 172.920 173.736 -0.816 RESID 38 (G): CA 44.580 44.580 44.379 0.201 RESID 38 (G): H 8.660 8.660 8.470 0.190 RESID 39 (I): N 123.220 123.220 125.056 -1.836 RESID 39 (I): HA 4.370 4.370 4.421 -0.051 RESID 39 (I): C 174.500 174.500 175.115 -0.615 RESID 39 (I): CA 59.550 59.550 60.623 -1.073 RESID 39 (I): CB 41.300 41.300 41.932 -0.632 RESID 39 (I): H 8.810 8.810 8.449 0.361 RESID 40 (S): N 121.430 121.430 121.043 0.387 RESID 40 (S): HA 4.830 4.830 4.989 -0.159 RESID 40 (S): C 174.130 174.130 174.083 0.047 RESID 40 (S): CA 57.770 57.770 57.709 0.061 RESID 40 (S): CB 63.040 63.040 63.623 -0.583 RESID 40 (S): H 8.540 8.540 8.647 -0.107 RESID 41 (I): N 127.060 127.060 127.974 -0.914 RESID 41 (I): HA 4.290 4.290 4.442 -0.152 RESID 41 (I): C 175.280 175.280 175.826 -0.546 RESID 41 (I): CA 60.250 60.250 61.058 -0.808 RESID 41 (I): CB 39.840 39.840 40.598 -0.758 RESID 41 (I): H 8.930 8.930 8.600 0.330 RESID 42 (L): N 126.770 126.770 127.010 -0.240 RESID 42 (L): HA 3.890 3.890 3.964 -0.074 RESID 42 (L): C 177.130 177.130 177.160 -0.030 RESID 42 (L): CA 55.560 55.560 55.426 0.134 RESID 42 (L): CB 39.370 39.370 40.253 -0.883 RESID 42 (L): H 9.380 9.380 9.119 0.261 RESID 43 (G): N 103.820 103.820 104.367 -0.547 RESID 43 (G): C 173.690 173.690 173.791 -0.101 RESID 43 (G): CA 45.340 45.340 45.202 0.139 RESID 43 (G): H 8.310 8.310 8.801 -0.491 RESID 44 (K): N 121.160 121.160 119.972 1.188 RESID 44 (K): HA 4.560 4.560 4.546 0.014 RESID 44 (K): C 174.550 174.550 174.938 -0.388 RESID 44 (K): CA 54.140 54.140 55.150 -1.010 RESID 44 (K): CB 34.620 34.620 35.356 -0.737 RESID 44 (K): H 7.730 7.730 7.663 0.067 RESID 45 (E): N 124.090 124.090 125.954 -1.864 RESID 45 (E): HA 4.280 4.280 4.433 -0.153 RESID 45 (E): C 175.730 175.730 175.500 0.230 RESID 45 (E): CA 56.730 56.730 56.331 0.399 RESID 45 (E): CB 30.070 30.070 30.546 -0.476 RESID 45 (E): H 8.490 8.490 8.651 -0.161 RESID 46 (V): N 129.960 129.960 127.739 2.221 RESID 46 (V): HA 4.030 4.030 4.351 -0.321 RESID 46 (V): C 174.610 174.610 173.740 0.870 RESID 46 (V): CA 61.680 61.680 59.821 1.859 RESID 46 (V): CB 33.880 33.880 34.619 -0.739 RESID 46 (V): H 8.920 8.920 8.554 0.366 RESID 47 (K): N 124.790 124.790 128.236 -3.446 RESID 47 (K): HA 5.120 5.120 4.815 0.305 RESID 47 (K): C 175.380 175.380 175.438 -0.058 RESID 47 (K): CA 55.200 55.200 55.364 -0.164 RESID 47 (K): CB 34.670 34.670 33.654 1.016 RESID 47 (K): H 7.860 7.860 8.440 -0.580 RESID 48 (F): N 118.270 118.270 123.932 -5.662 RESID 48 (F): HA 4.960 4.960 4.878 0.082 RESID 48 (F): C 173.950 173.950 174.684 -0.734 RESID 48 (F): CA 55.910 55.910 57.065 -1.155 RESID 48 (F): CB 42.950 42.950 41.835 1.115 RESID 48 (F): H 9.270 9.270 8.888 0.382 RESID 49 (K): N 121.960 121.960 123.304 -1.344 RESID 49 (K): HA 4.910 4.910 4.873 0.037 RESID 49 (K): C 176.230 176.230 175.487 0.743 RESID 49 (K): CA 53.910 53.910 54.632 -0.722 RESID 49 (K): CB 35.170 35.170 36.098 -0.928 RESID 49 (K): H 9.170 9.170 8.645 0.525 RESID 50 (V): N 127.140 127.140 127.121 0.019 RESID 50 (V): HA 4.170 4.170 4.085 0.085 RESID 50 (V): C 175.500 175.500 176.533 -1.033 RESID 50 (V): CA 61.980 61.980 62.764 -0.784 RESID 50 (V): CB 29.490 29.490 30.078 -0.588 RESID 50 (V): H 9.400 9.400 8.274 1.126 RESID 51 (V): N 132.840 132.840 128.882 3.958 RESID 51 (V): HA 3.650 3.650 3.879 -0.229 RESID 51 (V): C 176.440 176.440 176.317 0.123 RESID 51 (V): CA 64.930 64.930 65.344 -0.414 RESID 51 (V): CB 32.130 32.130 32.285 -0.155 RESID 51 (V): H 8.390 8.390 8.306 0.084 RESID 52 (Q): N 114.500 114.500 114.159 0.341 RESID 52 (Q): HA 4.270 4.270 4.577 -0.307 RESID 52 (Q): C 172.290 172.290 173.527 -1.237 RESID 52 (Q): CA 56.640 56.640 54.978 1.662 RESID 52 (Q): CB 32.630 32.630 33.871 -1.241 RESID 52 (Q): H 7.470 7.470 7.515 -0.045 RESID 53 (A): N 131.410 131.410 123.898 7.512 RESID 53 (A): HA 4.830 4.830 4.914 -0.084 RESID 53 (A): C 174.270 174.270 175.453 -1.183 RESID 53 (A): CA 50.800 50.800 50.815 -0.014 RESID 53 (A): CB 20.100 20.100 22.214 -2.114 RESID 53 (A): H 8.200 8.200 8.302 -0.102 RESID 54 (Y): N 124.140 124.140 124.368 -0.228 RESID 54 (Y): HA 4.540 4.540 4.992 -0.452 RESID 54 (Y): CA 54.270 54.270 55.745 -1.475 RESID 54 (Y): CB 41.360 41.360 42.146 -0.786 RESID 54 (Y): H 8.860 8.860 8.549 0.311 RESID 55 (P): HA 4.120 4.120 4.318 -0.198 RESID 55 (P): CA 63.450 63.450 62.209 1.241 RESID 55 (P): CB 34.170 34.170 33.042 1.128 RESID 56 (S): N 106.200 106.200 114.093 -7.893 RESID 56 (S): HA 4.720 4.720 4.718 0.002 RESID 56 (S): CA 54.250 54.250 56.191 -1.941 RESID 56 (S): CB 64.530 64.530 63.790 0.740 RESID 56 (S): H 7.380 7.380 8.108 -0.728 RESID 57 (P): HA 4.880 4.880 4.406 0.474 RESID 57 (P): CA 62.990 62.990 62.938 0.052 RESID 57 (P): CB 35.220 35.220 32.568 2.652 RESID 58 (L): N 120.480 120.480 121.285 -0.805 RESID 58 (L): HA 4.430 4.430 4.728 -0.298 RESID 58 (L): C 174.570 174.570 174.980 -0.410 RESID 58 (L): CA 53.900 53.900 54.252 -0.352 RESID 58 (L): CB 44.210 44.210 46.278 -2.068 RESID 58 (L): H 8.960 8.960 8.436 0.524 RESID 59 (R): N 125.180 125.180 125.539 -0.359 RESID 59 (R): HA 4.930 4.930 4.531 0.399 RESID 59 (R): C 175.460 175.460 175.356 0.104 RESID 59 (R): CA 54.040 54.040 55.129 -1.089 RESID 59 (R): CB 30.550 30.550 31.603 -1.053 RESID 59 (R): H 8.130 8.130 8.522 -0.392 RESID 60 (V): N 128.170 128.170 128.234 -0.064 RESID 60 (V): HA 3.410 3.410 4.035 -0.625 RESID 60 (V): C 175.460 175.460 174.717 0.743 RESID 60 (V): CA 65.210 65.210 63.450 1.760 RESID 60 (V): CB 29.840 29.840 31.936 -2.096 RESID 60 (V): H 8.450 8.450 8.204 0.246 RESID 61 (E): N 127.670 127.670 127.359 0.311 RESID 61 (E): HA 4.870 4.870 4.576 0.294 RESID 61 (E): C 176.960 176.960 176.203 0.757 RESID 61 (E): CA 54.330 54.330 54.747 -0.417 RESID 61 (E): CB 33.280 33.280 33.262 0.018 RESID 61 (E): H 8.620 8.620 7.790 0.830 RESID 62 (D): N 121.140 121.140 122.316 -1.176 RESID 62 (D): HA 4.150 4.150 4.276 -0.126 RESID 62 (D): C 177.460 177.460 176.815 0.645 RESID 62 (D): CA 57.620 57.620 57.077 0.543 RESID 62 (D): CB 40.360 40.360 41.107 -0.747 RESID 62 (D): H 8.700 8.700 8.882 -0.182 RESID 63 (R): N 112.890 112.890 115.273 -2.383 RESID 63 (R): HA 4.280 4.280 4.419 -0.139 RESID 63 (R): C 176.510 176.510 176.427 0.083 RESID 63 (R): CA 55.450 55.450 55.847 -0.397 RESID 63 (R): CB 29.990 29.990 29.439 0.551 RESID 63 (R): H 7.760 7.760 8.111 -0.351 RESID 64 (T): N 120.650 120.650 118.076 2.574 RESID 64 (T): HA 4.020 4.020 4.397 -0.377 RESID 64 (T): C 173.810 173.810 174.018 -0.208 RESID 64 (T): CA 64.060 64.060 62.720 1.340 RESID 64 (T): CB 69.350 69.350 70.362 -1.012 RESID 64 (T): H 7.700 7.700 7.598 0.102 RESID 65 (K): N 130.950 130.950 126.935 4.015 RESID 65 (K): HA 4.270 4.270 4.473 -0.203 RESID 65 (K): C 174.560 174.560 175.095 -0.535 RESID 65 (K): CA 56.280 56.280 56.148 0.132 RESID 65 (K): CB 33.120 33.120 33.361 -0.241 RESID 65 (K): H 8.520 8.520 8.272 0.248 RESID 66 (I): N 128.020 128.020 125.842 2.178 RESID 66 (I): HA 4.850 4.850 4.790 0.060 RESID 66 (I): C 174.650 174.650 176.065 -1.415 RESID 66 (I): CA 59.820 59.820 60.219 -0.399 RESID 66 (I): CB 38.280 38.280 40.090 -1.810 RESID 66 (I): H 8.430 8.430 8.635 -0.205 RESID 67 (T): N 123.870 123.870 123.447 0.423 RESID 67 (T): HA 4.470 4.470 4.781 -0.311 RESID 67 (T): C 172.760 172.760 172.922 -0.162 RESID 67 (T): CA 60.740 60.740 61.496 -0.756 RESID 67 (T): CB 71.320 71.320 71.331 -0.011 RESID 67 (T): H 8.870 8.870 8.481 0.389 RESID 68 (L): N 127.070 127.070 126.929 0.141 RESID 68 (L): HA 5.140 5.140 5.004 0.136 RESID 68 (L): C 176.610 176.610 176.699 -0.089 RESID 68 (L): CA 53.280 53.280 54.167 -0.887 RESID 68 (L): CB 42.600 42.600 43.498 -0.898 RESID 68 (L): H 8.820 8.820 8.719 0.101 RESID 69 (V): N 124.120 124.120 124.394 -0.274 RESID 69 (V): HA 4.260 4.260 4.356 -0.096 RESID 69 (V): CA 61.350 61.350 62.593 -1.243 RESID 69 (V): CB 32.790 32.790 32.772 0.018 RESID 69 (V): H 8.800 8.800 8.241 0.559 RESID 70 (T): N 114.500 114.500 118.026 -3.526 RESID 70 (T): HA 4.410 4.410 4.485 -0.075 RESID 70 (T): CA 60.800 60.800 62.004 -1.204 RESID 70 (T): CB 69.650 69.650 69.447 0.203 RESID 70 (T): H 8.160 8.160 8.656 -0.496 RESID 72 (P): HA 3.930 3.930 4.477 -0.547 RESID 72 (P): CA 64.520 64.520 63.680 0.840 RESID 72 (P): CB 34.140 34.140 32.538 1.603 RESID 73 (V): N 117.500 117.500 116.107 1.393 RESID 73 (V): HA 4.520 4.520 4.492 0.028 RESID 73 (V): C 174.100 174.100 174.299 -0.199 RESID 73 (V): CA 60.010 60.010 59.982 0.028 RESID 73 (V): CB 33.330 33.330 34.465 -1.135 RESID 73 (V): H 7.410 7.410 7.562 -0.152 RESID 74 (D): N 124.500 124.500 122.326 2.174 RESID 74 (D): HA 4.910 4.910 4.873 0.037 RESID 74 (D): C 174.000 174.000 175.567 -1.567 RESID 74 (D): CA 53.450 53.450 53.890 -0.440 RESID 74 (D): CB 43.350 43.350 41.673 1.677 RESID 74 (D): H 8.290 8.290 8.408 -0.118 RESID 75 (V): N 122.400 122.400 124.747 -2.347 RESID 75 (V): HA 4.690 4.690 4.359 0.331 RESID 75 (V): C 174.600 174.600 175.323 -0.723 RESID 75 (V): CA 61.200 61.200 61.675 -0.475 RESID 75 (V): CB 33.330 33.330 32.912 0.418 RESID 75 (V): H 7.780 7.780 8.430 -0.650 RESID 76 (L): N 130.300 130.300 128.178 2.122 RESID 76 (L): HA 4.720 4.720 4.684 0.036 RESID 76 (L): C 174.400 174.400 175.859 -1.459 RESID 76 (L): CA 53.630 53.630 54.130 -0.500 RESID 76 (L): CB 44.960 44.960 43.492 1.468 RESID 76 (L): H 9.200 9.200 8.449 0.751 RESID 77 (E): N 118.600 118.600 123.434 -4.834 RESID 77 (E): HA 5.320 5.320 4.477 0.843 RESID 77 (E): C 174.900 174.900 174.898 0.002 RESID 77 (E): CA 54.090 54.090 55.952 -1.862 RESID 77 (E): CB 34.200 34.200 31.887 2.313 RESID 77 (E): H 8.010 8.010 8.508 -0.498 RESID 78 (A): N 124.500 124.500 125.572 -1.072 RESID 78 (A): HA 4.640 4.640 4.557 0.083 RESID 78 (A): C 175.500 175.500 176.809 -1.309 RESID 78 (A): CA 50.680 50.680 51.441 -0.761 RESID 78 (A): CB 20.810 20.810 20.425 0.385 RESID 78 (A): H 8.800 8.800 8.240 0.560 RESID 79 (K): HA 4.480 4.480 4.407 0.073 RESID 79 (K): C 174.700 174.700 175.589 -0.889 RESID 79 (K): CA 56.100 56.100 56.236 -0.136 RESID 79 (K): CB 30.940 30.940 32.827 -1.887 RESID 80 (I): N 127.300 127.300 123.482 3.818 RESID 80 (I): HA 4.080 4.080 4.255 -0.175 RESID 80 (I): C 172.700 172.700 175.016 -2.316 RESID 80 (I): CA 59.940 59.940 60.170 -0.230 RESID 80 (I): CB 40.930 40.930 38.972 1.958 RESID 80 (I): H 7.380 7.380 8.460 -1.080 RESID 81 (K): HA 4.280 4.280 4.458 -0.178 RESID 81 (K): CA 56.120 56.120 56.126 -0.006 RESID 81 (K): CB 32.750 32.750 33.115 -0.365 RESID 82 (G): N 113.000 113.000 113.764 -0.764 RESID 82 (G): C 174.600 174.600 174.087 0.513 RESID 82 (G): CA 46.870 46.870 44.590 2.280 RESID 82 (G): H 8.210 8.210 8.717 -0.507 RESID 83 (I): N 121.200 121.200 118.971 2.229 RESID 83 (I): HA 3.340 3.340 3.844 -0.504 RESID 83 (I): C 175.000 175.000 176.344 -1.344 RESID 83 (I): CA 64.710 64.710 62.226 2.484 RESID 83 (I): CB 37.490 37.490 37.938 -0.448 RESID 83 (I): H 8.350 8.350 8.101 0.249 RESID 84 (K): N 129.400 129.400 129.275 0.125 RESID 84 (K): HA 4.490 4.490 4.356 0.134 RESID 84 (K): C 175.000 175.000 176.327 -1.327 RESID 84 (K): CA 56.070 56.070 56.883 -0.813 RESID 84 (K): CB 34.490 34.490 34.347 0.143 RESID 84 (K): H 9.160 9.160 8.811 0.349 RESID 85 (D): N 117.500 117.500 117.621 -0.121 RESID 85 (D): HA 4.780 4.780 4.876 -0.096 RESID 85 (D): C 173.200 173.200 173.720 -0.520 RESID 85 (D): CA 53.090 53.090 53.944 -0.854 RESID 85 (D): CB 44.490 44.490 45.210 -0.720 RESID 85 (D): H 7.990 7.990 7.886 0.104 RESID 86 (V): N 119.400 119.400 122.145 -2.745 RESID 86 (V): HA 5.170 5.170 4.562 0.608 RESID 86 (V): C 172.500 172.500 175.229 -2.729 RESID 86 (V): CA 59.750 59.750 60.906 -1.156 RESID 86 (V): CB 35.160 35.160 33.747 1.413 RESID 86 (V): H 8.210 8.210 8.468 -0.258 RESID 87 (I): N 127.100 127.100 128.589 -1.489 RESID 87 (I): HA 4.210 4.210 4.466 -0.256 RESID 87 (I): C 173.600 173.600 174.409 -0.809 RESID 87 (I): CA 60.470 60.470 60.503 -0.033 RESID 87 (I): CB 41.490 41.490 40.550 0.940 RESID 87 (I): H 9.190 9.190 8.639 0.551 RESID 88 (L): N 125.700 125.700 127.831 -2.131 RESID 88 (L): HA 5.040 5.040 4.804 0.236 RESID 88 (L): C 174.500 174.500 175.824 -1.324 RESID 88 (L): CA 52.940 52.940 53.983 -1.043 RESID 88 (L): CB 43.510 43.510 44.152 -0.642 RESID 88 (L): H 7.840 7.840 8.489 -0.649 RESID 89 (D): N 127.800 127.800 122.905 4.895 RESID 89 (D): HA 4.770 4.770 5.023 -0.253 RESID 89 (D): C 174.100 174.100 176.306 -2.206 RESID 89 (D): CA 52.620 52.620 52.537 0.083 RESID 89 (D): CB 44.070 44.070 44.555 -0.485 RESID 89 (D): H 8.280 8.280 8.805 -0.525 RESID 90 (E): N 122.400 122.400 123.210 -0.810 RESID 90 (E): HA 3.850 3.850 4.037 -0.187 RESID 90 (E): CA 58.830 58.830 59.230 -0.399 RESID 90 (E): CB 29.410 29.410 29.863 -0.453 RESID 90 (E): H 8.980 8.980 8.766 0.214 RESID 91 (N): HA 4.280 4.280 4.877 -0.597 RESID 91 (N): C 173.600 173.600 174.022 -0.422 RESID 91 (N): CA 54.160 54.160 52.373 1.787 RESID 91 (N): CB 39.900 39.900 39.443 0.457 RESID 92 (L): N 117.400 117.400 120.122 -2.722 RESID 92 (L): HA 5.030 5.030 4.716 0.314 RESID 92 (L): C 174.700 174.700 174.131 0.569 RESID 92 (L): CA 53.700 53.700 54.894 -1.194 RESID 92 (L): CB 47.250 47.250 46.767 0.483 RESID 92 (L): H 7.110 7.110 7.731 -0.621 RESID 93 (I): N 121.300 121.300 121.912 -0.612 RESID 93 (I): HA 4.450 4.450 4.571 -0.121 RESID 93 (I): C 174.000 174.000 174.457 -0.457 RESID 93 (I): CA 60.970 60.970 60.813 0.157 RESID 93 (I): CB 40.630 40.630 40.551 0.079 RESID 93 (I): H 8.450 8.450 8.587 -0.137 RESID 94 (V): N 128.000 128.000 127.877 0.123 RESID 94 (V): HA 4.840 4.840 4.971 -0.131 RESID 94 (V): C 174.000 174.000 174.599 -0.599 RESID 94 (V): CA 61.100 61.100 60.809 0.291 RESID 94 (V): CB 32.120 32.120 34.443 -2.323 RESID 94 (V): H 8.970 8.970 8.501 0.469 RESID 95 (V): N 127.700 127.700 126.574 1.126 RESID 95 (V): HA 4.670 4.670 4.618 0.052 RESID 95 (V): C 173.300 173.300 174.590 -1.290 RESID 95 (V): CA 60.840 60.840 60.806 0.034 RESID 95 (V): CB 34.240 34.240 34.826 -0.586 RESID 95 (V): H 9.420 9.420 8.570 0.850 RESID 96 (I): N 126.000 126.000 127.492 -1.492 RESID 96 (I): HA 5.220 5.220 4.909 0.311 RESID 96 (I): C 177.100 177.100 175.650 1.450 RESID 96 (I): CA 59.570 59.570 60.028 -0.458 RESID 96 (I): CB 40.750 40.750 40.673 0.077 RESID 96 (I): H 8.460 8.460 8.806 -0.345 RESID 97 (T): N 118.100 118.100 118.160 -0.060 RESID 97 (T): HA 5.250 5.250 4.913 0.337 RESID 97 (T): C 176.300 176.300 176.148 0.152 RESID 97 (T): CA 59.650 59.650 59.728 -0.078 RESID 97 (T): CB 71.890 71.890 71.493 0.397 RESID 97 (T): H 9.050 9.050 8.468 0.582 RESID 98 (E): N 120.100 120.100 122.710 -2.610 RESID 98 (E): HA 4.120 4.120 3.970 0.150 RESID 98 (E): C 176.200 176.200 177.760 -1.560 RESID 98 (E): CA 57.890 57.890 59.329 -1.439 RESID 98 (E): CB 29.530 29.530 29.505 0.026 RESID 98 (E): H 9.220 9.220 8.312 0.908 RESID 99 (E): HA 4.150 4.150 4.237 -0.087 RESID 99 (E): C 174.200 174.200 176.056 -1.856 RESID 99 (E): CA 58.210 58.210 55.929 2.281 RESID 99 (E): CB 29.870 29.870 28.539 1.331 RESID 100 (N): N 113.200 113.200 114.640 -1.440 RESID 100 (N): HA 4.110 4.110 4.381 -0.271 RESID 100 (N): C 173.700 173.700 173.514 0.186 RESID 100 (N): CA 54.400 54.400 54.590 -0.190 RESID 100 (N): CB 35.860 35.860 36.391 -0.531 RESID 100 (N): H 8.020 8.020 8.073 -0.053 RESID 101 (E): N 115.500 115.500 118.203 -2.703 RESID 101 (E): HA 5.150 5.150 4.772 0.378 RESID 101 (E): C 174.900 174.900 174.289 0.611 RESID 101 (E): CA 55.050 55.050 55.097 -0.047 RESID 101 (E): CB 31.400 31.400 33.425 -2.025 RESID 101 (E): H 7.230 7.230 7.316 -0.086 RESID 102 (V): N 122.700 122.700 124.704 -2.004 RESID 102 (V): HA 4.920 4.920 4.657 0.263 RESID 102 (V): C 173.700 173.700 174.351 -0.651 RESID 102 (V): CA 60.920 60.920 61.510 -0.590 RESID 102 (V): CB 33.810 33.810 33.616 0.194 RESID 102 (V): H 8.710 8.710 8.634 0.076 RESID 103 (L): N 127.300 127.300 128.222 -0.922 RESID 103 (L): HA 4.300 4.300 4.747 -0.447 RESID 103 (L): C 174.500 174.500 175.393 -0.893 RESID 103 (L): CA 53.820 53.820 54.091 -0.271 RESID 103 (L): H 9.140 9.140 8.509 0.631 RESID 104 (I): N 122.200 122.200 121.415 0.785 RESID 104 (I): HA 4.740 4.740 4.705 0.035 RESID 104 (I): C 173.600 173.600 174.423 -0.823 RESID 104 (I): CA 60.220 60.220 60.492 -0.272 RESID 104 (I): CB 39.150 39.150 39.566 -0.416 RESID 104 (I): H 8.470 8.470 8.387 0.083 RESID 105 (F): N 126.600 126.600 125.414 1.186 RESID 105 (F): HA 5.570 5.570 5.725 -0.155 RESID 105 (F): C 175.800 175.800 175.244 0.556 RESID 105 (F): CA 55.450 55.450 55.765 -0.315 RESID 105 (F): CB 43.670 43.670 42.520 1.150 RESID 105 (F): H 9.330 9.330 9.166 0.164 RESID 106 (N): N 116.000 116.000 118.226 -2.226 RESID 106 (N): HA 5.470 5.470 5.058 0.412 RESID 106 (N): C 176.700 176.700 176.986 -0.286 RESID 106 (N): CA 50.500 50.500 51.174 -0.674 RESID 106 (N): CB 38.600 38.600 39.532 -0.932 RESID 106 (N): H 7.710 7.710 8.271 -0.561 RESID 107 (Q): N 114.500 114.500 119.385 -4.885 RESID 107 (Q): HA 3.890 3.890 4.054 -0.164 RESID 107 (Q): C 173.700 173.700 176.175 -2.475 RESID 107 (Q): CA 57.510 57.510 58.834 -1.324 RESID 107 (Q): CB 27.090 27.090 28.483 -1.393 RESID 107 (Q): H 8.040 8.040 8.817 -0.777 RESID 108 (N): N 115.800 115.800 115.876 -0.076 RESID 108 (N): HA 4.670 4.670 4.627 0.043 RESID 108 (N): C 173.600 173.600 175.533 -1.933 RESID 108 (N): CA 52.090 52.090 53.087 -0.996 RESID 108 (N): CB 38.860 38.860 38.335 0.525 RESID 108 (N): H 7.440 7.440 8.239 -0.799 RESID 109 (L): N 115.200 115.200 119.814 -4.614 RESID 109 (L): HA 3.530 3.530 3.882 -0.352 RESID 109 (L): C 174.700 174.700 175.008 -0.308 RESID 109 (L): CA 55.770 55.770 56.082 -0.312 RESID 109 (L): CB 38.700 38.700 40.005 -1.305 RESID 109 (L): H 8.220 8.220 7.663 0.557 RESID 110 (E): N 117.600 117.600 119.282 -1.682 RESID 110 (E): HA 4.420 4.420 4.715 -0.295 RESID 110 (E): C 175.800 175.800 175.817 -0.017 RESID 110 (E): CA 55.180 55.180 54.755 0.425 RESID 110 (E): CB 28.820 28.820 32.556 -3.736 RESID 110 (E): H 7.550 7.550 8.332 -0.782 RESID 111 (E): N 125.900 125.900 121.994 3.906 RESID 111 (E): HA 3.830 3.830 4.087 -0.257 RESID 111 (E): C 175.400 175.400 176.053 -0.653 RESID 111 (E): CA 56.640 56.640 57.458 -0.818 RESID 111 (E): CB 30.620 30.620 29.817 0.803 RESID 111 (E): H 8.350 8.350 8.889 -0.539 RESID 112 (L): N 128.000 128.000 126.565 1.435 RESID 112 (L): HA 4.270 4.270 4.463 -0.193 RESID 112 (L): C 176.100 176.100 176.571 -0.471 RESID 112 (L): CA 55.030 55.030 55.523 -0.493 RESID 112 (L): CB 42.770 42.770 43.972 -1.202 RESID 112 (L): H 9.110 9.110 8.221 0.889 RESID 113 (Y): N 116.300 116.300 119.645 -3.345 RESID 113 (Y): HA 4.330 4.330 4.653 -0.323 RESID 113 (Y): C 171.700 171.700 172.907 -1.207 RESID 113 (Y): CA 57.960 57.960 57.528 0.432 RESID 113 (Y): CB 41.720 41.720 42.090 -0.370 RESID 113 (Y): H 7.250 7.250 7.492 -0.242 RESID 114 (R): N 126.200 126.200 124.226 1.974 RESID 114 (R): HA 5.020 5.020 5.071 -0.051 RESID 114 (R): C 173.500 173.500 174.137 -0.637 RESID 114 (R): CA 54.620 54.620 54.756 -0.136 RESID 114 (R): CB 33.450 33.450 32.581 0.869 RESID 114 (R): H 6.560 6.560 7.856 -1.296 RESID 115 (G): N 111.300 111.300 110.665 0.635 RESID 115 (G): C 178.100 178.100 171.110 6.990 RESID 115 (G): CA 44.410 44.410 44.826 -0.416 RESID 115 (G): H 8.320 8.320 8.410 -0.090 RESID 116 (K): HA 4.770 4.770 4.479 0.291 RESID 116 (K): C 174.400 174.400 174.775 -0.375 RESID 116 (K): CA 55.190 55.190 55.132 0.058 RESID 116 (K): CB 34.340 34.340 35.010 -0.670 RESID 117 (F): N 125.800 125.800 123.495 2.305 RESID 117 (F): HA 4.550 4.550 4.850 -0.300 RESID 117 (F): C 174.000 174.000 176.193 -2.193 RESID 117 (F): CA 56.850 56.850 56.422 0.428 RESID 117 (F): CB 41.160 41.160 40.843 0.317 RESID 117 (F): H 8.090 8.090 8.418 -0.328 RESID 119 (N): HA 4.660 4.660 4.810 -0.150 RESID 119 (N): C 173.500 173.500 174.658 -1.158 RESID 119 (N): CA 52.480 52.480 52.606 -0.126 RESID 119 (N): CB 38.190 38.190 37.898 0.292 RESID 120 (L): N 120.200 120.200 122.381 -2.181 RESID 120 (L): HA 3.830 3.830 4.068 -0.238 RESID 120 (L): C 175.000 175.000 176.176 -1.176 RESID 120 (L): CA 56.270 56.270 56.398 -0.128 RESID 120 (L): CB 42.770 42.770 42.012 0.758 RESID 120 (L): H 6.900 6.900 7.669 -0.769 RESID 121 (N): N 124.200 124.200 124.753 -0.553 RESID 121 (N): HA 4.890 4.890 4.875 0.015 RESID 121 (N): C 174.300 174.300 175.466 -1.166 RESID 121 (N): CA 53.880 53.880 54.072 -0.192 RESID 121 (N): CB 40.440 40.440 40.980 -0.540 RESID 121 (N): H 8.900 8.900 8.545 0.355 RESID 122 (K): N 115.100 115.100 119.563 -4.463 RESID 122 (K): HA 4.470 4.470 4.644 -0.174 RESID 122 (K): C 172.500 172.500 174.084 -1.584 RESID 122 (K): CA 55.700 55.700 55.581 0.119 RESID 122 (K): CB 35.660 35.660 36.848 -1.188 RESID 122 (K): H 7.410 7.410 7.828 -0.418 RESID 123 (V): N 121.500 121.500 121.344 0.156 RESID 123 (V): HA 4.820 4.820 4.434 0.386 RESID 123 (V): C 173.400 173.400 175.136 -1.736 RESID 123 (V): CA 60.690 60.690 61.320 -0.630 RESID 123 (V): CB 34.150 34.150 33.616 0.534 RESID 123 (V): H 7.730 7.730 8.392 -0.662 RESID 124 (L): N 126.600 126.600 129.413 -2.813 RESID 124 (L): HA 4.720 4.720 4.808 -0.088 RESID 124 (L): C 174.200 174.200 175.189 -0.989 RESID 124 (L): CA 53.380 53.380 54.044 -0.664 RESID 124 (L): CB 45.110 45.110 44.941 0.169 RESID 124 (L): H 9.060 9.060 8.385 0.675 RESID 125 (V): N 120.300 120.300 121.735 -1.435 RESID 125 (V): HA 4.670 4.670 4.482 0.188 RESID 125 (V): C 174.700 174.700 175.392 -0.692 RESID 125 (V): CA 60.290 60.290 61.116 -0.826 RESID 125 (V): CB 34.250 34.250 32.935 1.315 RESID 125 (V): H 8.030 8.030 8.511 -0.481 RESID 126 (R): N 127.100 127.100 125.905 1.195 RESID 126 (R): HA 4.470 4.470 4.736 -0.266 RESID 126 (R): C 174.400 174.400 175.355 -0.955 RESID 126 (R): CA 55.830 55.830 54.760 1.070 RESID 126 (R): CB 31.300 31.300 33.954 -2.654 RESID 126 (R): H 8.630 8.630 8.344 0.286 RESID 127 (N): HA 4.290 4.290 4.363 -0.073 RESID 127 (N): C 172.600 172.600 174.081 -1.481 RESID 127 (N): CA 56.060 56.060 54.940 1.120 RESID 127 (N): CB 36.950 36.950 38.393 -1.443 RESID 128 (D): N 117.600 117.600 118.095 -0.495 RESID 128 (D): HA 4.450 4.450 4.559 -0.109 RESID 128 (D): C 174.000 174.000 175.236 -1.236 RESID 128 (D): CA 53.520 53.520 54.748 -1.228 RESID 128 (D): CB 39.810 39.810 40.198 -0.388 RESID 128 (D): H 8.560 8.560 8.432 0.128 RESID 129 (L): N 121.500 121.500 119.767 1.733 RESID 129 (L): HA 5.070 5.070 4.652 0.418 RESID 129 (L): C 174.800 174.800 174.923 -0.123 RESID 129 (L): CA 53.800 53.800 54.145 -0.345 RESID 129 (L): CB 45.120 45.120 45.028 0.092 RESID 129 (L): H 7.730 7.730 7.550 0.180 RESID 130 (V): N 120.600 120.600 122.075 -1.475 RESID 130 (V): HA 4.710 4.710 4.502 0.208 RESID 130 (V): C 173.500 173.500 174.425 -0.925 RESID 130 (V): CA 60.520 60.520 61.149 -0.629 RESID 130 (V): CB 33.750 33.750 34.445 -0.695 RESID 130 (V): H 8.410 8.410 8.019 0.391 RESID 131 (V): HA 4.600 4.600 5.119 -0.519 RESID 131 (V): CA 60.590 60.590 59.158 1.432 RESID 131 (V): CB 33.860 33.860 35.455 -1.595 RESID 132 (I): HA 4.300 4.300 4.416 -0.116 RESID 132 (I): C 174.900 174.900 174.511 0.389 RESID 132 (I): CA 60.480 60.480 60.025 0.455 RESID 132 (I): CB 40.050 40.050 40.790 -0.740 RESID 133 (I): N 126.200 126.200 126.857 -0.657 RESID 133 (I): HA 4.670 4.670 4.446 0.224 RESID 133 (I): C 174.200 174.200 174.081 0.119 RESID 133 (I): CA 59.930 59.930 58.664 1.266 RESID 133 (I): CB 39.120 39.120 37.715 1.405 RESID 133 (I): H 8.490 8.490 8.607 -0.117 RESID 134 (D): N 130.100 130.100 125.512 4.588 RESID 134 (D): HA 4.950 4.950 5.193 -0.243 RESID 134 (D): C 174.600 174.600 176.574 -1.974 RESID 134 (D): CA 52.390 52.390 52.025 0.365 RESID 134 (D): CB 43.370 43.370 44.183 -0.813 RESID 134 (D): H 8.360 8.360 8.130 0.230 RESID 135 (E): N 118.000 118.000 121.390 -3.390 RESID 135 (E): HA 4.210 4.210 3.946 0.264 RESID 135 (E): C 176.200 176.200 177.547 -1.347 RESID 135 (E): CA 58.750 58.750 59.115 -0.365 RESID 135 (E): CB 30.290 30.290 29.605 0.685 RESID 135 (E): H 7.840 7.840 8.632 -0.792 RESID 136 (Q): N 115.200 115.200 116.247 -1.047 RESID 136 (Q): HA 4.870 4.870 4.209 0.661 RESID 136 (Q): C 174.900 174.900 175.926 -1.026 RESID 136 (Q): CA 55.500 55.500 57.095 -1.595 RESID 136 (Q): CB 30.930 30.930 29.734 1.196 RESID 136 (Q): H 8.860 8.860 8.353 0.507 RESID 137 (K): N 118.100 118.100 114.737 3.363 RESID 137 (K): HA 4.910 4.910 4.500 0.410 RESID 137 (K): C 172.400 172.400 173.676 -1.276 RESID 137 (K): CA 55.900 55.900 55.173 0.727 RESID 137 (K): CB 35.540 35.540 34.963 0.577 RESID 137 (K): H 8.260 8.260 8.048 0.212 RESID 138 (L): N 123.500 123.500 121.848 1.652 RESID 138 (L): HA 4.860 4.860 4.972 -0.112 RESID 138 (L): C 174.400 174.400 175.947 -1.547 RESID 138 (L): CA 53.510 53.510 53.628 -0.118 RESID 138 (L): CB 44.960 44.960 44.779 0.181 RESID 138 (L): H 8.410 8.410 8.406 0.004 RESID 139 (T): N 123.600 123.600 123.168 0.432 RESID 139 (T): HA 4.830 4.830 4.589 0.241 RESID 139 (T): C 171.400 171.400 172.620 -1.220 RESID 139 (T): CA 62.240 62.240 62.092 0.148 RESID 139 (T): CB 70.120 70.120 70.159 -0.039 RESID 139 (T): H 8.820 8.820 8.334 0.486 RESID 140 (L): N 130.500 130.500 128.785 1.715 RESID 140 (L): HA 5.030 5.030 4.615 0.415 RESID 140 (L): C 173.700 173.700 175.292 -1.592 RESID 140 (L): CA 53.380 53.380 54.430 -1.050 RESID 140 (L): CB 44.890 44.890 44.072 0.818 RESID 140 (L): H 9.250 9.250 8.594 0.656 RESID 141 (I): N 127.300 127.300 128.550 -1.250 RESID 141 (I): HA 4.660 4.660 4.330 0.330 RESID 141 (I): C 174.200 174.200 174.430 -0.230 RESID 141 (I): CA 59.510 59.510 60.578 -1.068 RESID 141 (I): CB 38.850 38.850 39.649 -0.799 RESID 141 (I): H 9.140 9.140 8.574 0.566 RESID 142 (R): N 126.500 126.500 127.330 -0.830 RESID 142 (R): HA 4.880 4.880 4.592 0.288 RESID 142 (R): C 175.100 175.100 175.934 -0.834 RESID 142 (R): CA 54.540 54.540 55.465 -0.925 RESID 142 (R): CB 31.500 31.500 31.636 -0.136 RESID 142 (R): H 8.550 8.550 8.766 -0.216 N HA C CA CB H RESID -1 (V): -5.135 -0.263 0.595 0.915 -2.211 -0.102 RESID 0 (I): 0.581 -0.359 0.063 0.691 0.174 0.001 RESID 1 (M): 0.702 -0.219 -0.854 -0.589 -0.792 -0.031 RESID 2 (S): -0.792 -0.134 0.644 0.312 -1.542 -0.421 RESID 3 (E): 1.175 -0.153 -1.382 -0.230 -0.666 0.787 RESID 4 (L): 0.697 -0.028 -0.483 -0.653 0.346 0.379 RESID 5 (K): -1.451 0.384 0.251 -0.324 0.247 0.451 RESID 6 (L): -1.685 0.259 -0.663 -0.626 1.523 0.488 RESID 7 (K): 0.604 0.434 ----- -0.663 0.476 0.624 RESID 8 (P): ----- -0.484 ----- 0.154 -2.169 ----- RESID 9 (L): 1.615 -0.118 ----- 1.163 -1.351 0.553 RESID 10 (P): ----- 0.075 ----- 0.739 -0.702 ----- RESID 11 (K): -2.540 -0.111 0.103 -0.263 -1.230 -0.124 RESID 12 (V): -1.473 0.094 -0.800 -1.144 -0.006 -0.866 RESID 13 (E): -0.821 -0.341 0.291 -0.362 -0.318 -0.245 RESID 14 (L): -2.161 -0.059 ----- -0.383 -0.240 0.134 RESID 15 (P): ----- 0.059 ----- -0.481 -0.409 ----- RESID 16 (P): ----- 0.143 ----- -0.522 -0.043 ----- RESID 17 (D): -0.876 0.073 -0.500 -1.149 -0.219 -0.212 RESID 18 (F): -2.023 0.060 0.104 -0.813 -0.054 0.179 RESID 19 (V): -1.890 -0.201 -1.180 -0.644 -0.430 -0.009 RESID 20 (D): 0.085 -0.042 -0.133 -0.381 -0.282 -0.132 RESID 21 (V): -0.237 -0.007 0.166 -0.757 -0.182 -0.104 RESID 22 (I): -0.467 -0.288 -1.328 1.745 1.363 0.146 RESID 23 (R): -2.275 -0.550 -0.792 0.568 -0.057 0.096 RESID 24 (I): -2.112 -0.027 1.351 -0.580 0.121 -0.351 RESID 25 (K): -0.125 0.054 0.008 -1.732 -0.533 0.206 RESID 26 (L): -3.030 0.114 -1.271 -1.822 0.849 0.068 RESID 27 (Q): 1.902 -0.305 0.328 0.957 -0.462 -0.387 RESID 28 (G): -0.056 ----- -0.328 0.338 ----- 0.328 RESID 29 (K): -0.220 -0.202 -0.103 0.394 -1.159 0.501 RESID 30 (T): 1.139 0.297 0.275 0.583 -0.913 0.044 RESID 31 (V): 1.527 -0.019 -0.518 -0.597 1.180 0.259 RESID 32 (R): 0.224 -0.068 0.285 -0.796 -0.917 -0.395 RESID 33 (T): 1.706 -0.475 -0.944 0.928 0.829 -0.122 RESID 34 (G): 1.571 ----- -0.017 0.126 ----- 0.561 RESID 35 (D): -1.279 -0.216 -0.603 0.409 -0.114 0.205 RESID 36 (V): -1.161 0.140 0.407 0.583 -0.867 -0.021 RESID 37 (I): -2.574 0.124 -0.513 -1.494 0.603 0.425 RESID 38 (G): -0.748 ----- -0.816 0.201 ----- 0.190 RESID 39 (I): -1.836 -0.051 -0.615 -1.073 -0.632 0.361 RESID 40 (S): 0.387 -0.159 0.047 0.061 -0.583 -0.107 RESID 41 (I): -0.914 -0.152 -0.546 -0.808 -0.758 0.330 RESID 42 (L): -0.240 -0.074 -0.030 0.134 -0.883 0.261 RESID 43 (G): -0.547 ----- -0.101 0.139 ----- -0.491 RESID 44 (K): 1.188 0.014 -0.388 -1.010 -0.737 0.067 RESID 45 (E): -1.864 -0.153 0.230 0.399 -0.476 -0.161 RESID 46 (V): 2.221 -0.321 0.870 1.859 -0.739 0.366 RESID 47 (K): -3.446 0.305 -0.058 -0.164 1.016 -0.580 RESID 48 (F): -5.662 0.082 -0.734 -1.155 1.115 0.382 RESID 49 (K): -1.344 0.037 0.743 -0.722 -0.928 0.525 RESID 50 (V): 0.019 0.085 -1.033 -0.784 -0.588 1.126 RESID 51 (V): 3.958 -0.229 0.123 -0.414 -0.155 0.084 RESID 52 (Q): 0.341 -0.307 -1.237 1.662 -1.241 -0.045 RESID 53 (A): 7.512 -0.084 -1.183 -0.014 -2.114 -0.102 RESID 54 (Y): -0.228 -0.452 ----- -1.475 -0.786 0.311 RESID 55 (P): ----- -0.198 ----- 1.241 1.128 ----- RESID 56 (S): -7.893 0.002 ----- -1.941 0.740 -0.728 RESID 57 (P): ----- 0.474 ----- 0.052 2.652 ----- RESID 58 (L): -0.805 -0.298 -0.410 -0.352 -2.068 0.524 RESID 59 (R): -0.359 0.399 0.104 -1.089 -1.053 -0.392 RESID 60 (V): -0.064 -0.625 0.743 1.760 -2.096 0.246 RESID 61 (E): 0.311 0.294 0.757 -0.417 0.018 0.830 RESID 62 (D): -1.176 -0.126 0.645 0.543 -0.747 -0.182 RESID 63 (R): -2.383 -0.139 0.083 -0.397 0.551 -0.351 RESID 64 (T): 2.574 -0.377 -0.208 1.340 -1.012 0.102 RESID 65 (K): 4.015 -0.203 -0.535 0.132 -0.241 0.248 RESID 66 (I): 2.178 0.060 -1.415 -0.399 -1.810 -0.205 RESID 67 (T): 0.423 -0.311 -0.162 -0.756 -0.011 0.389 RESID 68 (L): 0.141 0.136 -0.089 -0.887 -0.898 0.101 RESID 69 (V): -0.274 -0.096 ----- -1.243 0.018 0.559 RESID 70 (T): -3.526 -0.075 ----- -1.204 0.203 -0.496 RESID 72 (P): ----- -0.547 ----- 0.840 1.603 ----- RESID 73 (V): 1.393 0.028 -0.199 0.028 -1.135 -0.152 RESID 74 (D): 2.174 0.037 -1.567 -0.440 1.677 -0.118 RESID 75 (V): -2.347 0.331 -0.723 -0.475 0.418 -0.650 RESID 76 (L): 2.122 0.036 -1.459 -0.500 1.468 0.751 RESID 77 (E): -4.834 0.843 0.002 -1.862 2.313 -0.498 RESID 78 (A): -1.072 0.083 -1.309 -0.761 0.385 0.560 RESID 79 (K): ----- 0.073 -0.889 -0.136 -1.887 ----- RESID 80 (I): 3.818 -0.175 -2.316 -0.230 1.958 -1.080 RESID 81 (K): ----- -0.178 ----- -0.006 -0.365 ----- RESID 82 (G): -0.764 ----- 0.513 2.280 ----- -0.507 RESID 83 (I): 2.229 -0.504 -1.344 2.484 -0.448 0.249 RESID 84 (K): 0.125 0.134 -1.327 -0.813 0.143 0.349 RESID 85 (D): -0.121 -0.096 -0.520 -0.854 -0.720 0.104 RESID 86 (V): -2.745 0.608 -2.729 -1.156 1.413 -0.258 RESID 87 (I): -1.489 -0.256 -0.809 -0.033 0.940 0.551 RESID 88 (L): -2.131 0.236 -1.324 -1.043 -0.642 -0.649 RESID 89 (D): 4.895 -0.253 -2.206 0.083 -0.485 -0.525 RESID 90 (E): -0.810 -0.187 ----- -0.399 -0.453 0.214 RESID 91 (N): ----- -0.597 -0.422 1.787 0.457 ----- RESID 92 (L): -2.722 0.314 0.569 -1.194 0.483 -0.621 RESID 93 (I): -0.612 -0.121 -0.457 0.157 0.079 -0.137 RESID 94 (V): 0.123 -0.131 -0.599 0.291 -2.323 0.469 RESID 95 (V): 1.126 0.052 -1.290 0.034 -0.586 0.850 RESID 96 (I): -1.492 0.311 1.450 -0.458 0.077 -0.345 RESID 97 (T): -0.060 0.337 0.152 -0.078 0.397 0.582 RESID 98 (E): -2.610 0.150 -1.560 -1.439 0.026 0.908 RESID 99 (E): ----- -0.087 -1.856 2.281 1.331 ----- RESID 100 (N): -1.440 -0.271 0.186 -0.190 -0.531 -0.053 RESID 101 (E): -2.703 0.378 0.611 -0.047 -2.025 -0.086 RESID 102 (V): -2.004 0.263 -0.651 -0.590 0.194 0.076 RESID 103 (L): -0.922 -0.447 -0.893 -0.271 ----- 0.631 RESID 104 (I): 0.785 0.035 -0.823 -0.272 -0.416 0.083 RESID 105 (F): 1.186 -0.155 0.556 -0.315 1.150 0.164 RESID 106 (N): -2.226 0.412 -0.286 -0.674 -0.932 -0.561 RESID 107 (Q): -4.885 -0.164 -2.475 -1.324 -1.393 -0.777 RESID 108 (N): -0.076 0.043 -1.933 -0.996 0.525 -0.799 RESID 109 (L): -4.614 -0.352 -0.308 -0.312 -1.305 0.557 RESID 110 (E): -1.682 -0.295 -0.017 0.425 -3.736 -0.782 RESID 111 (E): 3.906 -0.257 -0.653 -0.818 0.803 -0.539 RESID 112 (L): 1.435 -0.193 -0.471 -0.493 -1.202 0.889 RESID 113 (Y): -3.345 -0.323 -1.207 0.432 -0.370 -0.242 RESID 114 (R): 1.974 -0.051 -0.637 -0.136 0.869 -1.296 RESID 115 (G): 0.635 ----- 6.990 -0.416 ----- -0.090 RESID 116 (K): ----- 0.291 -0.375 0.058 -0.670 ----- RESID 117 (F): 2.305 -0.300 -2.193 0.428 0.317 -0.328 RESID 119 (N): ----- -0.150 -1.158 -0.126 0.292 ----- RESID 120 (L): -2.181 -0.238 -1.176 -0.128 0.758 -0.769 RESID 121 (N): -0.553 0.015 -1.166 -0.192 -0.540 0.355 RESID 122 (K): -4.463 -0.174 -1.584 0.119 -1.188 -0.418 RESID 123 (V): 0.156 0.386 -1.736 -0.630 0.534 -0.662 RESID 124 (L): -2.813 -0.088 -0.989 -0.664 0.169 0.675 RESID 125 (V): -1.435 0.188 -0.692 -0.826 1.315 -0.481 RESID 126 (R): 1.195 -0.266 -0.955 1.070 -2.654 0.286 RESID 127 (N): ----- -0.073 -1.481 1.120 -1.443 ----- RESID 128 (D): -0.495 -0.109 -1.236 -1.228 -0.388 0.128 RESID 129 (L): 1.733 0.418 -0.123 -0.345 0.092 0.180 RESID 130 (V): -1.475 0.208 -0.925 -0.629 -0.695 0.391 RESID 131 (V): ----- -0.519 ----- 1.432 -1.595 ----- RESID 132 (I): ----- -0.116 0.389 0.455 -0.740 ----- RESID 133 (I): -0.657 0.224 0.119 1.266 1.405 -0.117 RESID 134 (D): 4.588 -0.243 -1.974 0.365 -0.813 0.230 RESID 135 (E): -3.390 0.264 -1.347 -0.365 0.685 -0.792 RESID 136 (Q): -1.047 0.661 -1.026 -1.595 1.196 0.507 RESID 137 (K): 3.363 0.410 -1.276 0.727 0.577 0.212 RESID 138 (L): 1.652 -0.112 -1.547 -0.118 0.181 0.004 RESID 139 (T): 0.432 0.241 -1.220 0.148 -0.039 0.486 RESID 140 (L): 1.715 0.415 -1.592 -1.050 0.818 0.656 RESID 141 (I): -1.250 0.330 -0.230 -1.068 -0.799 0.566 RESID 142 (R): -0.830 0.288 -0.834 -0.925 -0.136 -0.216 DATA CS_STAT_INFO N RMS: 2.295 ppm Count: 127 Average Difference: 0.424 +/- 2.264 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 150 Average Difference: 0.023 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 1.167 ppm Count: 125 Average Difference: 0.507 +/- 1.055 ppm DATA CS_STAT_INFO CA RMS: 0.886 ppm Count: 143 Average Difference: 0.164 +/- 0.874 ppm DATA CS_STAT_INFO CB RMS: 1.069 ppm Count: 135 Average Difference: 0.214 +/- 1.051 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 127 Average Difference: -0.035 +/- 0.464 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID -2 (G): N 110.000 110.000 111.972 -1.972 RESID -2 (G): CA 45.150 45.150 44.991 0.159 RESID -2 (G): H 8.390 8.390 7.998 0.392 RESID -1 (V): N 119.730 119.730 122.941 -3.211 RESID -1 (V): HA 4.040 4.040 4.295 -0.255 RESID -1 (V): C 175.880 175.880 175.232 0.648 RESID -1 (V): CA 62.110 62.110 61.860 0.250 RESID -1 (V): CB 32.760 32.760 34.857 -2.097 RESID -1 (V): H 7.870 7.870 8.218 -0.348 RESID 0 (I): N 125.570 125.570 125.592 -0.022 RESID 0 (I): HA 4.090 4.090 4.466 -0.376 RESID 0 (I): C 175.850 175.850 175.904 -0.054 RESID 0 (I): CA 60.800 60.800 60.564 0.236 RESID 0 (I): CB 38.470 38.470 38.971 -0.500 RESID 0 (I): H 8.230 8.230 8.252 -0.022 RESID 1 (M): N 125.930 125.930 125.207 0.723 RESID 1 (M): HA 4.540 4.540 4.800 -0.260 RESID 1 (M): C 174.830 174.830 175.373 -0.543 RESID 1 (M): CA 54.790 54.790 55.782 -0.992 RESID 1 (M): CB 32.640 32.640 33.210 -0.570 RESID 1 (M): H 8.370 8.370 8.441 -0.071 RESID 2 (S): N 116.400 116.400 117.418 -1.018 RESID 2 (S): HA 5.030 5.030 5.064 -0.034 RESID 2 (S): C 174.330 174.330 173.412 0.918 RESID 2 (S): CA 57.320 57.320 57.056 0.264 RESID 2 (S): CB 64.790 64.790 65.895 -1.105 RESID 2 (S): H 7.990 7.990 8.261 -0.271 RESID 3 (E): N 123.670 123.670 124.040 -0.370 RESID 3 (E): HA 5.250 5.250 5.409 -0.159 RESID 3 (E): C 172.980 172.980 173.637 -0.657 RESID 3 (E): CA 55.390 55.390 55.709 -0.319 RESID 3 (E): CB 33.910 33.910 34.439 -0.529 RESID 3 (E): H 9.430 9.430 8.679 0.751 RESID 4 (L): N 125.350 125.350 125.678 -0.328 RESID 4 (L): HA 4.870 4.870 5.055 -0.185 RESID 4 (L): C 174.000 174.000 174.421 -0.421 RESID 4 (L): CA 53.020 53.020 53.949 -0.929 RESID 4 (L): CB 46.040 46.040 46.318 -0.278 RESID 4 (L): H 8.930 8.930 8.419 0.511 RESID 5 (K): N 124.640 124.640 126.097 -1.457 RESID 5 (K): HA 5.360 5.360 4.965 0.395 RESID 5 (K): C 175.660 175.660 175.232 0.428 RESID 5 (K): CA 54.940 54.940 55.095 -0.155 RESID 5 (K): CB 34.280 34.280 34.112 0.168 RESID 5 (K): H 8.840 8.840 8.357 0.483 RESID 6 (L): N 123.460 123.460 125.006 -1.546 RESID 6 (L): HA 5.430 5.430 5.112 0.318 RESID 6 (L): C 174.630 174.630 175.223 -0.593 RESID 6 (L): CA 52.900 52.900 53.368 -0.468 RESID 6 (L): CB 46.910 46.910 45.176 1.734 RESID 6 (L): H 8.820 8.820 8.332 0.488 RESID 7 (K): N 122.230 122.230 122.377 -0.147 RESID 7 (K): HA 5.490 5.490 5.091 0.399 RESID 7 (K): CA 52.270 52.270 52.451 -0.181 RESID 7 (K): CB 37.500 37.500 36.691 0.809 RESID 7 (K): H 9.110 9.110 8.482 0.628 RESID 8 (P): HA 4.100 4.100 5.009 -0.909 RESID 8 (P): CA 62.440 62.440 62.659 -0.219 RESID 8 (P): CB 30.640 30.640 32.936 -2.296 RESID 9 (L): N 123.250 123.250 123.016 0.234 RESID 9 (L): HA 4.320 4.320 4.395 -0.075 RESID 9 (L): CA 57.680 57.680 56.698 0.982 RESID 9 (L): CB 38.760 38.760 40.192 -1.432 RESID 9 (L): H 8.490 8.490 8.035 0.455 RESID 10 (P): HA 4.530 4.530 4.472 0.058 RESID 10 (P): CA 62.880 62.880 62.192 0.688 RESID 10 (P): CB 31.420 31.420 32.089 -0.669 RESID 11 (K): N 119.160 119.160 122.367 -3.207 RESID 11 (K): HA 4.110 4.110 4.328 -0.218 RESID 11 (K): C 175.680 175.680 175.425 0.255 RESID 11 (K): CA 56.210 56.210 56.215 -0.005 RESID 11 (K): CB 30.660 30.660 31.992 -1.332 RESID 11 (K): H 8.180 8.180 8.355 -0.175 RESID 12 (V): N 121.820 121.820 125.056 -3.236 RESID 12 (V): HA 4.280 4.280 4.264 0.016 RESID 12 (V): C 173.690 173.690 174.705 -1.015 RESID 12 (V): CA 59.830 59.830 60.158 -0.328 RESID 12 (V): CB 34.550 34.550 35.182 -0.632 RESID 12 (V): H 7.530 7.530 8.102 -0.572 RESID 13 (E): N 125.610 125.610 126.119 -0.509 RESID 13 (E): HA 4.330 4.330 4.615 -0.285 RESID 13 (E): C 175.390 175.390 175.439 -0.049 RESID 13 (E): CA 55.220 55.220 55.915 -0.695 RESID 13 (E): CB 29.970 29.970 29.897 0.073 RESID 13 (E): H 8.270 8.270 8.422 -0.152 RESID 14 (L): N 125.880 125.880 126.770 -0.890 RESID 14 (L): HA 4.520 4.520 4.554 -0.034 RESID 14 (L): CA 51.660 51.660 52.212 -0.552 RESID 14 (L): CB 41.750 41.750 41.973 -0.223 RESID 14 (L): H 8.480 8.480 8.227 0.253 RESID 15 (P): HA 4.760 4.760 4.597 0.163 RESID 15 (P): CA 61.330 61.330 62.001 -0.671 RESID 15 (P): CB 31.060 31.060 31.346 -0.286 RESID 16 (P): HA 4.390 4.390 4.218 0.172 RESID 16 (P): CA 64.550 64.550 65.104 -0.554 RESID 16 (P): CB 31.770 31.770 31.826 -0.056 RESID 17 (D): N 115.820 115.820 115.609 0.211 RESID 17 (D): HA 4.620 4.620 4.760 -0.140 RESID 17 (D): C 177.100 177.100 177.010 0.090 RESID 17 (D): CA 53.890 53.890 54.090 -0.200 RESID 17 (D): CB 39.120 39.120 38.958 0.162 RESID 17 (D): H 8.560 8.560 8.742 -0.182 RESID 18 (F): N 119.610 119.610 122.333 -2.723 RESID 18 (F): HA 4.180 4.180 4.148 0.032 RESID 18 (F): C 176.740 176.740 176.769 -0.029 RESID 18 (F): CA 61.020 61.020 61.630 -0.610 RESID 18 (F): CB 39.230 39.230 39.334 -0.104 RESID 18 (F): H 7.940 7.940 7.911 0.029 RESID 19 (V): N 116.370 116.370 119.006 -2.636 RESID 19 (V): HA 3.350 3.350 3.605 -0.255 RESID 19 (V): C 176.400 176.400 177.198 -0.798 RESID 19 (V): CA 66.510 66.510 65.954 0.556 RESID 19 (V): CB 31.020 31.020 31.247 -0.227 RESID 19 (V): H 8.010 8.010 8.106 -0.096 RESID 20 (D): N 119.190 119.190 119.659 -0.469 RESID 20 (D): HA 4.310 4.310 4.324 -0.014 RESID 20 (D): C 178.360 178.360 179.007 -0.647 RESID 20 (D): CA 57.110 57.110 57.728 -0.618 RESID 20 (D): CB 40.450 40.450 40.262 0.188 RESID 20 (D): H 7.420 7.420 7.485 -0.065 RESID 21 (V): N 119.830 119.830 120.224 -0.394 RESID 21 (V): HA 3.510 3.510 3.607 -0.097 RESID 21 (V): C 178.100 178.100 178.117 -0.017 RESID 21 (V): CA 65.570 65.570 65.937 -0.367 RESID 21 (V): CB 31.410 31.410 31.101 0.309 RESID 21 (V): H 7.190 7.190 7.339 -0.149 RESID 22 (I): N 118.490 118.490 119.513 -1.023 RESID 22 (I): HA 3.170 3.170 3.501 -0.331 RESID 22 (I): C 176.660 176.660 178.136 -1.476 RESID 22 (I): CA 65.220 65.220 63.971 1.249 RESID 22 (I): CB 37.500 37.500 36.175 1.325 RESID 22 (I): H 7.660 7.660 7.673 -0.013 RESID 23 (R): N 118.260 118.260 120.302 -2.042 RESID 23 (R): HA 3.380 3.380 3.924 -0.544 RESID 23 (R): C 178.060 178.060 178.894 -0.834 RESID 23 (R): CA 60.570 60.570 59.924 0.646 RESID 23 (R): CB 30.070 30.070 30.108 -0.038 RESID 23 (R): H 7.830 7.830 7.669 0.161 RESID 24 (I): N 116.750 116.750 119.175 -2.425 RESID 24 (I): HA 3.720 3.720 3.762 -0.042 RESID 24 (I): C 179.090 179.090 178.147 0.943 RESID 24 (I): CA 64.060 64.060 64.578 -0.518 RESID 24 (I): CB 38.030 38.030 37.859 0.171 RESID 24 (I): H 7.350 7.350 7.725 -0.375 RESID 25 (K): N 118.700 118.700 117.855 0.845 RESID 25 (K): HA 4.090 4.090 4.006 0.084 RESID 25 (K): C 178.560 178.560 178.174 0.386 RESID 25 (K): CA 57.650 57.650 59.097 -1.447 RESID 25 (K): CB 32.090 32.090 32.923 -0.833 RESID 25 (K): H 7.880 7.880 7.562 0.318 RESID 26 (L): N 116.380 116.380 117.027 -0.647 RESID 26 (L): HA 4.230 4.230 4.228 0.002 RESID 26 (L): C 175.880 175.880 177.109 -1.229 RESID 26 (L): CA 54.090 54.090 55.558 -1.468 RESID 26 (L): CB 43.310 43.310 42.881 0.429 RESID 26 (L): H 7.860 7.860 7.783 0.077 RESID 27 (Q): N 119.210 119.210 117.564 1.646 RESID 27 (Q): HA 3.530 3.530 3.860 -0.330 RESID 27 (Q): C 177.480 177.480 177.148 0.332 RESID 27 (Q): CA 58.370 58.370 57.425 0.945 RESID 27 (Q): CB 28.300 28.300 28.775 -0.475 RESID 27 (Q): H 7.190 7.190 7.633 -0.443 RESID 28 (G): N 113.490 113.490 113.955 -0.465 RESID 28 (G): C 174.070 174.070 174.539 -0.469 RESID 28 (G): CA 45.280 45.280 44.941 0.339 RESID 28 (G): H 8.940 8.940 8.740 0.200 RESID 29 (K): N 122.060 122.060 122.917 -0.857 RESID 29 (K): HA 4.400 4.400 4.664 -0.264 RESID 29 (K): C 175.560 175.560 175.389 0.171 RESID 29 (K): CA 55.660 55.660 55.316 0.344 RESID 29 (K): CB 32.870 32.870 34.077 -1.207 RESID 29 (K): H 8.350 8.350 7.723 0.627 RESID 30 (T): N 118.150 118.150 117.200 0.950 RESID 30 (T): HA 5.330 5.330 5.005 0.325 RESID 30 (T): C 174.860 174.860 174.379 0.481 RESID 30 (T): CA 62.040 62.040 61.737 0.303 RESID 30 (T): CB 69.420 69.420 69.886 -0.466 RESID 30 (T): H 8.410 8.410 8.224 0.186 RESID 31 (V): N 122.510 122.510 122.032 0.478 RESID 31 (V): HA 4.570 4.570 4.641 -0.071 RESID 31 (V): C 172.970 172.970 173.945 -0.975 RESID 31 (V): CA 59.450 59.450 60.138 -0.688 RESID 31 (V): CB 35.880 35.880 35.603 0.277 RESID 31 (V): H 9.140 9.140 8.942 0.198 RESID 32 (R): N 120.640 120.640 120.766 -0.126 RESID 32 (R): HA 4.750 4.750 4.780 -0.030 RESID 32 (R): C 175.650 175.650 175.151 0.499 RESID 32 (R): CA 53.650 53.650 54.587 -0.937 RESID 32 (R): CB 33.870 33.870 34.278 -0.408 RESID 32 (R): H 8.420 8.420 8.986 -0.566 RESID 33 (T): N 118.590 118.590 117.120 1.470 RESID 33 (T): HA 3.410 3.410 3.859 -0.449 RESID 33 (T): C 175.020 175.020 175.946 -0.926 RESID 33 (T): CA 65.660 65.660 64.652 1.008 RESID 33 (T): CB 69.400 69.400 68.617 0.783 RESID 33 (T): H 8.370 8.370 8.534 -0.164 RESID 34 (G): N 117.350 117.350 115.617 1.733 RESID 34 (G): C 174.350 174.350 174.370 -0.020 RESID 34 (G): CA 45.000 45.000 44.876 0.124 RESID 34 (G): H 9.090 9.090 8.534 0.556 RESID 35 (D): N 122.240 122.240 123.436 -1.196 RESID 35 (D): HA 4.470 4.470 4.693 -0.223 RESID 35 (D): C 174.570 174.570 175.176 -0.606 RESID 35 (D): CA 55.570 55.570 55.069 0.501 RESID 35 (D): CB 41.680 41.680 41.815 -0.135 RESID 35 (D): H 8.010 8.010 7.800 0.210 RESID 36 (V): N 119.860 119.860 121.042 -1.182 RESID 36 (V): HA 4.950 4.950 4.772 0.178 RESID 36 (V): C 176.330 176.330 175.960 0.370 RESID 36 (V): CA 61.710 61.710 61.144 0.566 RESID 36 (V): CB 32.900 32.900 33.449 -0.549 RESID 36 (V): H 8.330 8.330 8.363 -0.033 RESID 37 (I): N 124.990 124.990 127.831 -2.841 RESID 37 (I): HA 4.630 4.630 4.501 0.129 RESID 37 (I): C 174.400 174.400 174.774 -0.374 RESID 37 (I): CA 58.990 58.990 60.502 -1.512 RESID 37 (I): CB 41.810 41.810 41.164 0.646 RESID 37 (I): H 9.160 9.160 8.724 0.436 RESID 38 (G): N 112.060 112.060 112.790 -0.730 RESID 38 (G): C 172.920 172.920 173.590 -0.670 RESID 38 (G): CA 44.580 44.580 44.339 0.241 RESID 38 (G): H 8.660 8.660 8.430 0.230 RESID 39 (I): N 123.220 123.220 124.687 -1.467 RESID 39 (I): HA 4.370 4.370 4.390 -0.020 RESID 39 (I): C 174.500 174.500 175.112 -0.612 RESID 39 (I): CA 59.550 59.550 60.611 -1.061 RESID 39 (I): CB 41.300 41.300 41.910 -0.610 RESID 39 (I): H 8.810 8.810 8.110 0.700 RESID 40 (S): N 121.430 121.430 121.298 0.132 RESID 40 (S): HA 4.830 4.830 4.858 -0.028 RESID 40 (S): C 174.130 174.130 173.993 0.137 RESID 40 (S): CA 57.770 57.770 57.921 -0.151 RESID 40 (S): CB 63.040 63.040 63.583 -0.543 RESID 40 (S): H 8.540 8.540 8.699 -0.159 RESID 41 (I): N 127.060 127.060 129.421 -2.361 RESID 41 (I): HA 4.290 4.290 4.429 -0.139 RESID 41 (I): C 175.280 175.280 175.890 -0.610 RESID 41 (I): CA 60.250 60.250 59.462 0.788 RESID 41 (I): CB 39.840 39.840 38.816 1.024 RESID 41 (I): H 8.930 8.930 8.674 0.256 RESID 42 (L): N 126.770 126.770 129.270 -2.500 RESID 42 (L): HA 3.890 3.890 3.977 -0.087 RESID 42 (L): C 177.130 177.130 176.950 0.180 RESID 42 (L): CA 55.560 55.560 55.541 0.020 RESID 42 (L): CB 39.370 39.370 41.273 -1.903 RESID 42 (L): H 9.380 9.380 9.411 -0.031 RESID 43 (G): N 103.820 103.820 103.996 -0.176 RESID 43 (G): C 173.690 173.690 174.058 -0.368 RESID 43 (G): CA 45.340 45.340 45.427 -0.087 RESID 43 (G): H 8.310 8.310 8.732 -0.422 RESID 44 (K): N 121.160 121.160 120.339 0.821 RESID 44 (K): HA 4.560 4.560 4.566 -0.006 RESID 44 (K): C 174.550 174.550 174.964 -0.414 RESID 44 (K): CA 54.140 54.140 54.481 -0.341 RESID 44 (K): CB 34.620 34.620 34.642 -0.022 RESID 44 (K): H 7.730 7.730 7.624 0.106 RESID 45 (E): N 124.090 124.090 126.193 -2.103 RESID 45 (E): HA 4.280 4.280 4.423 -0.143 RESID 45 (E): C 175.730 175.730 175.650 0.080 RESID 45 (E): CA 56.730 56.730 56.126 0.604 RESID 45 (E): CB 30.070 30.070 30.504 -0.434 RESID 45 (E): H 8.490 8.490 8.693 -0.203 RESID 46 (V): N 129.960 129.960 127.452 2.508 RESID 46 (V): HA 4.030 4.030 4.246 -0.216 RESID 46 (V): C 174.610 174.610 173.569 1.041 RESID 46 (V): CA 61.680 61.680 60.163 1.517 RESID 46 (V): CB 33.880 33.880 33.511 0.369 RESID 46 (V): H 8.920 8.920 8.325 0.595 RESID 47 (K): N 124.790 124.790 128.180 -3.390 RESID 47 (K): HA 5.120 5.120 4.630 0.490 RESID 47 (K): C 175.380 175.380 175.368 0.012 RESID 47 (K): CA 55.200 55.200 55.127 0.073 RESID 47 (K): CB 34.670 34.670 33.546 1.124 RESID 47 (K): H 7.860 7.860 8.414 -0.554 RESID 48 (F): N 118.270 118.270 123.922 -5.652 RESID 48 (F): HA 4.960 4.960 5.168 -0.208 RESID 48 (F): C 173.950 173.950 174.946 -0.996 RESID 48 (F): CA 55.910 55.910 55.994 -0.084 RESID 48 (F): CB 42.950 42.950 41.333 1.617 RESID 48 (F): H 9.270 9.270 8.703 0.567 RESID 49 (K): N 121.960 121.960 123.354 -1.394 RESID 49 (K): HA 4.910 4.910 4.863 0.047 RESID 49 (K): C 176.230 176.230 175.748 0.482 RESID 49 (K): CA 53.910 53.910 54.505 -0.595 RESID 49 (K): CB 35.170 35.170 35.793 -0.623 RESID 49 (K): H 9.170 9.170 8.630 0.540 RESID 50 (V): N 127.140 127.140 128.391 -1.251 RESID 50 (V): HA 4.170 4.170 3.941 0.229 RESID 50 (V): C 175.500 175.500 176.036 -0.536 RESID 50 (V): CA 61.980 61.980 63.854 -1.874 RESID 50 (V): CB 29.490 29.490 31.045 -1.555 RESID 50 (V): H 9.400 9.400 8.283 1.117 RESID 51 (V): N 132.840 132.840 129.088 3.752 RESID 51 (V): HA 3.650 3.650 3.859 -0.209 RESID 51 (V): C 176.440 176.440 176.177 0.263 RESID 51 (V): CA 64.930 64.930 65.523 -0.593 RESID 51 (V): CB 32.130 32.130 32.204 -0.074 RESID 51 (V): H 8.390 8.390 8.310 0.080 RESID 52 (Q): N 114.500 114.500 114.367 0.133 RESID 52 (Q): HA 4.270 4.270 4.538 -0.268 RESID 52 (Q): C 172.290 172.290 173.557 -1.267 RESID 52 (Q): CA 56.640 56.640 55.018 1.622 RESID 52 (Q): CB 32.630 32.630 33.810 -1.180 RESID 52 (Q): H 7.470 7.470 7.528 -0.058 RESID 53 (A): N 131.410 131.410 123.943 7.467 RESID 53 (A): HA 4.830 4.830 4.932 -0.102 RESID 53 (A): C 174.270 174.270 174.964 -0.694 RESID 53 (A): CA 50.800 50.800 50.695 0.105 RESID 53 (A): CB 20.100 20.100 22.598 -2.498 RESID 53 (A): H 8.200 8.200 8.524 -0.324 RESID 54 (Y): N 124.140 124.140 124.030 0.110 RESID 54 (Y): HA 4.540 4.540 5.027 -0.487 RESID 54 (Y): CA 54.270 54.270 55.425 -1.155 RESID 54 (Y): CB 41.360 41.360 42.032 -0.672 RESID 54 (Y): H 8.860 8.860 8.696 0.164 RESID 55 (P): HA 4.120 4.120 4.355 -0.235 RESID 55 (P): CA 63.450 63.450 62.324 1.126 RESID 55 (P): CB 34.170 34.170 32.569 1.601 RESID 56 (S): N 106.200 106.200 114.943 -8.743 RESID 56 (S): HA 4.720 4.720 4.735 -0.015 RESID 56 (S): CA 54.250 54.250 56.249 -1.999 RESID 56 (S): CB 64.530 64.530 63.738 0.792 RESID 56 (S): H 7.380 7.380 8.193 -0.813 RESID 57 (P): HA 4.880 4.880 4.372 0.508 RESID 57 (P): CA 62.990 62.990 62.873 0.117 RESID 57 (P): CB 35.220 35.220 32.656 2.564 RESID 58 (L): N 120.480 120.480 121.507 -1.027 RESID 58 (L): HA 4.430 4.430 4.675 -0.245 RESID 58 (L): C 174.570 174.570 174.866 -0.296 RESID 58 (L): CA 53.900 53.900 54.264 -0.364 RESID 58 (L): CB 44.210 44.210 46.185 -1.975 RESID 58 (L): H 8.960 8.960 8.414 0.546 RESID 59 (R): N 125.180 125.180 125.701 -0.521 RESID 59 (R): HA 4.930 4.930 4.541 0.389 RESID 59 (R): C 175.460 175.460 175.499 -0.039 RESID 59 (R): CA 54.040 54.040 55.006 -0.966 RESID 59 (R): CB 30.550 30.550 31.740 -1.190 RESID 59 (R): H 8.130 8.130 8.561 -0.431 RESID 60 (V): N 128.170 128.170 127.368 0.802 RESID 60 (V): HA 3.410 3.410 4.043 -0.633 RESID 60 (V): C 175.460 175.460 174.175 1.285 RESID 60 (V): CA 65.210 65.210 63.049 2.161 RESID 60 (V): CB 29.840 29.840 31.831 -1.992 RESID 60 (V): H 8.450 8.450 8.214 0.236 RESID 61 (E): N 127.670 127.670 127.223 0.447 RESID 61 (E): HA 4.870 4.870 4.536 0.334 RESID 61 (E): C 176.960 176.960 176.442 0.518 RESID 61 (E): CA 54.330 54.330 54.021 0.309 RESID 61 (E): CB 33.280 33.280 33.162 0.118 RESID 61 (E): H 8.620 8.620 7.745 0.875 RESID 62 (D): N 121.140 121.140 124.477 -3.337 RESID 62 (D): HA 4.150 4.150 4.299 -0.149 RESID 62 (D): C 177.460 177.460 177.757 -0.297 RESID 62 (D): CA 57.620 57.620 57.663 -0.043 RESID 62 (D): CB 40.360 40.360 40.788 -0.429 RESID 62 (D): H 8.700 8.700 8.886 -0.186 RESID 63 (R): N 112.890 112.890 116.914 -4.024 RESID 63 (R): HA 4.280 4.280 4.174 0.106 RESID 63 (R): C 176.510 176.510 177.090 -0.580 RESID 63 (R): CA 55.450 55.450 56.940 -1.490 RESID 63 (R): CB 29.990 29.990 30.454 -0.464 RESID 63 (R): H 7.760 7.760 8.046 -0.286 RESID 64 (T): N 120.650 120.650 116.387 4.263 RESID 64 (T): HA 4.020 4.020 4.309 -0.289 RESID 64 (T): C 173.810 173.810 174.235 -0.425 RESID 64 (T): CA 64.060 64.060 63.634 0.426 RESID 64 (T): CB 69.350 69.350 69.598 -0.248 RESID 64 (T): H 7.700 7.700 7.664 0.036 RESID 65 (K): N 130.950 130.950 127.126 3.824 RESID 65 (K): HA 4.270 4.270 4.476 -0.206 RESID 65 (K): C 174.560 174.560 175.214 -0.654 RESID 65 (K): CA 56.280 56.280 56.060 0.220 RESID 65 (K): CB 33.120 33.120 33.790 -0.670 RESID 65 (K): H 8.520 8.520 8.292 0.228 RESID 66 (I): N 128.020 128.020 124.967 3.053 RESID 66 (I): HA 4.850 4.850 4.784 0.066 RESID 66 (I): C 174.650 174.650 176.129 -1.479 RESID 66 (I): CA 59.820 59.820 60.200 -0.380 RESID 66 (I): CB 38.280 38.280 40.077 -1.797 RESID 66 (I): H 8.430 8.430 8.570 -0.140 RESID 67 (T): N 123.870 123.870 123.166 0.704 RESID 67 (T): HA 4.470 4.470 4.716 -0.246 RESID 67 (T): C 172.760 172.760 172.704 0.056 RESID 67 (T): CA 60.740 60.740 61.188 -0.447 RESID 67 (T): CB 71.320 71.320 70.793 0.527 RESID 67 (T): H 8.870 8.870 8.368 0.502 RESID 68 (L): N 127.070 127.070 128.767 -1.697 RESID 68 (L): HA 5.140 5.140 5.010 0.130 RESID 68 (L): C 176.610 176.610 175.863 0.747 RESID 68 (L): CA 53.280 53.280 53.660 -0.380 RESID 68 (L): CB 42.600 42.600 43.682 -1.083 RESID 68 (L): H 8.820 8.820 8.606 0.214 RESID 69 (V): N 124.120 124.120 127.347 -3.227 RESID 69 (V): HA 4.260 4.260 4.301 -0.041 RESID 69 (V): CA 61.350 61.350 62.036 -0.686 RESID 69 (V): CB 32.790 32.790 32.704 0.086 RESID 69 (V): H 8.800 8.800 8.600 0.200 RESID 70 (T): N 114.500 114.500 121.593 -7.093 RESID 70 (T): HA 4.410 4.410 4.231 0.179 RESID 70 (T): CA 60.800 60.800 63.569 -2.769 RESID 70 (T): CB 69.650 69.650 69.397 0.253 RESID 70 (T): H 8.160 8.160 8.485 -0.325 RESID 72 (P): HA 3.930 3.930 4.454 -0.524 RESID 72 (P): CA 64.520 64.520 63.812 0.708 RESID 72 (P): CB 34.140 34.140 32.114 2.026 RESID 73 (V): N 117.500 117.500 116.563 0.937 RESID 73 (V): HA 4.520 4.520 4.349 0.171 RESID 73 (V): C 174.100 174.100 175.208 -1.108 RESID 73 (V): CA 60.010 60.010 60.516 -0.506 RESID 73 (V): CB 33.330 33.330 33.064 0.266 RESID 73 (V): H 7.410 7.410 7.383 0.027 RESID 74 (D): N 124.500 124.500 120.948 3.552 RESID 74 (D): HA 4.910 4.910 4.892 0.018 RESID 74 (D): C 174.000 174.000 175.427 -1.427 RESID 74 (D): CA 53.450 53.450 53.619 -0.169 RESID 74 (D): CB 43.350 43.350 41.464 1.886 RESID 74 (D): H 8.290 8.290 8.347 -0.057 RESID 75 (V): N 122.400 122.400 123.178 -0.778 RESID 75 (V): HA 4.690 4.690 4.334 0.356 RESID 75 (V): C 174.600 174.600 175.319 -0.719 RESID 75 (V): CA 61.200 61.200 61.658 -0.459 RESID 75 (V): CB 33.330 33.330 32.851 0.479 RESID 75 (V): H 7.780 7.780 8.420 -0.640 RESID 76 (L): N 130.300 130.300 127.665 2.635 RESID 76 (L): HA 4.720 4.720 4.689 0.031 RESID 76 (L): C 174.400 174.400 175.865 -1.465 RESID 76 (L): CA 53.630 53.630 54.060 -0.430 RESID 76 (L): CB 44.960 44.960 43.328 1.631 RESID 76 (L): H 9.200 9.200 8.460 0.740 RESID 77 (E): N 118.600 118.600 122.904 -4.304 RESID 77 (E): HA 5.320 5.320 4.471 0.849 RESID 77 (E): C 174.900 174.900 174.943 -0.043 RESID 77 (E): CA 54.090 54.090 55.975 -1.885 RESID 77 (E): CB 34.200 34.200 31.817 2.383 RESID 77 (E): H 8.010 8.010 8.521 -0.511 RESID 78 (A): N 124.500 124.500 125.630 -1.130 RESID 78 (A): HA 4.640 4.640 4.523 0.117 RESID 78 (A): C 175.500 175.500 176.962 -1.462 RESID 78 (A): CA 50.680 50.680 51.433 -0.753 RESID 78 (A): CB 20.810 20.810 20.343 0.467 RESID 78 (A): H 8.800 8.800 8.196 0.604 RESID 79 (K): HA 4.480 4.480 4.395 0.085 RESID 79 (K): C 174.700 174.700 175.610 -0.910 RESID 79 (K): CA 56.100 56.100 55.987 0.113 RESID 79 (K): CB 30.940 30.940 32.340 -1.401 RESID 80 (I): N 127.300 127.300 124.079 3.221 RESID 80 (I): HA 4.080 4.080 4.274 -0.194 RESID 80 (I): C 172.700 172.700 174.912 -2.212 RESID 80 (I): CA 59.940 59.940 60.322 -0.382 RESID 80 (I): CB 40.930 40.930 38.870 2.060 RESID 80 (I): H 7.380 7.380 8.456 -1.076 RESID 81 (K): HA 4.280 4.280 4.462 -0.182 RESID 81 (K): CA 56.120 56.120 56.108 0.012 RESID 81 (K): CB 32.750 32.750 33.151 -0.401 RESID 82 (G): N 113.000 113.000 113.762 -0.762 RESID 82 (G): C 174.600 174.600 174.049 0.551 RESID 82 (G): CA 46.870 46.870 44.611 2.259 RESID 82 (G): H 8.210 8.210 8.717 -0.507 RESID 83 (I): N 121.200 121.200 118.962 2.238 RESID 83 (I): HA 3.340 3.340 3.886 -0.546 RESID 83 (I): C 175.000 175.000 176.275 -1.275 RESID 83 (I): CA 64.710 64.710 62.041 2.669 RESID 83 (I): CB 37.490 37.490 38.012 -0.522 RESID 83 (I): H 8.350 8.350 8.077 0.273 RESID 84 (K): N 129.400 129.400 129.247 0.153 RESID 84 (K): HA 4.490 4.490 4.368 0.122 RESID 84 (K): C 175.000 175.000 176.306 -1.306 RESID 84 (K): CA 56.070 56.070 56.853 -0.783 RESID 84 (K): CB 34.490 34.490 34.338 0.152 RESID 84 (K): H 9.160 9.160 8.801 0.359 RESID 85 (D): N 117.500 117.500 117.538 -0.038 RESID 85 (D): HA 4.780 4.780 4.894 -0.114 RESID 85 (D): C 173.200 173.200 173.752 -0.552 RESID 85 (D): CA 53.090 53.090 53.911 -0.821 RESID 85 (D): CB 44.490 44.490 45.321 -0.831 RESID 85 (D): H 7.990 7.990 7.881 0.109 RESID 86 (V): N 119.400 119.400 122.222 -2.822 RESID 86 (V): HA 5.170 5.170 4.538 0.632 RESID 86 (V): C 172.500 172.500 174.973 -2.473 RESID 86 (V): CA 59.750 59.750 60.920 -1.171 RESID 86 (V): CB 35.160 35.160 34.369 0.791 RESID 86 (V): H 8.210 8.210 8.399 -0.189 RESID 87 (I): N 127.100 127.100 127.489 -0.389 RESID 87 (I): HA 4.210 4.210 4.463 -0.253 RESID 87 (I): C 173.600 173.600 174.102 -0.502 RESID 87 (I): CA 60.470 60.470 58.948 1.522 RESID 87 (I): CB 41.490 41.490 39.366 2.124 RESID 87 (I): H 9.190 9.190 8.739 0.451 RESID 88 (L): N 125.700 125.700 128.640 -2.940 RESID 88 (L): HA 5.040 5.040 4.665 0.375 RESID 88 (L): C 174.500 174.500 175.268 -0.768 RESID 88 (L): CA 52.940 52.940 54.161 -1.222 RESID 88 (L): CB 43.510 43.510 44.698 -1.188 RESID 88 (L): H 7.840 7.840 8.427 -0.587 RESID 89 (D): N 127.800 127.800 125.037 2.763 RESID 89 (D): HA 4.770 4.770 4.981 -0.211 RESID 89 (D): C 174.100 174.100 176.224 -2.124 RESID 89 (D): CA 52.620 52.620 52.401 0.219 RESID 89 (D): CB 44.070 44.070 44.558 -0.488 RESID 89 (D): H 8.280 8.280 8.713 -0.433 RESID 90 (E): N 122.400 122.400 123.261 -0.861 RESID 90 (E): HA 3.850 3.850 4.057 -0.207 RESID 90 (E): CA 58.830 58.830 58.994 -0.164 RESID 90 (E): CB 29.410 29.410 29.903 -0.493 RESID 90 (E): H 8.980 8.980 8.698 0.282 RESID 91 (N): HA 4.280 4.280 4.915 -0.635 RESID 91 (N): C 173.600 173.600 173.669 -0.069 RESID 91 (N): CA 54.160 54.160 53.066 1.094 RESID 91 (N): CB 39.900 39.900 40.373 -0.473 RESID 92 (L): N 117.400 117.400 120.060 -2.660 RESID 92 (L): HA 5.030 5.030 4.713 0.317 RESID 92 (L): C 174.700 174.700 174.144 0.556 RESID 92 (L): CA 53.700 53.700 54.687 -0.987 RESID 92 (L): CB 47.250 47.250 47.122 0.128 RESID 92 (L): H 7.110 7.110 7.848 -0.738 RESID 93 (I): N 121.300 121.300 121.478 -0.178 RESID 93 (I): HA 4.450 4.450 4.526 -0.076 RESID 93 (I): C 174.000 174.000 174.267 -0.267 RESID 93 (I): CA 60.970 60.970 60.789 0.180 RESID 93 (I): CB 40.630 40.630 40.697 -0.067 RESID 93 (I): H 8.450 8.450 8.494 -0.044 RESID 94 (V): N 128.000 128.000 128.012 -0.012 RESID 94 (V): HA 4.840 4.840 5.026 -0.186 RESID 94 (V): C 174.000 174.000 174.686 -0.686 RESID 94 (V): CA 61.100 61.100 60.351 0.749 RESID 94 (V): CB 32.120 32.120 33.579 -1.459 RESID 94 (V): H 8.970 8.970 8.446 0.524 RESID 95 (V): N 127.700 127.700 128.034 -0.334 RESID 95 (V): HA 4.670 4.670 4.543 0.127 RESID 95 (V): C 173.300 173.300 174.640 -1.340 RESID 95 (V): CA 60.840 60.840 61.500 -0.660 RESID 95 (V): CB 34.240 34.240 34.925 -0.685 RESID 95 (V): H 9.420 9.420 8.586 0.834 RESID 96 (I): N 126.000 126.000 127.140 -1.140 RESID 96 (I): HA 5.220 5.220 4.997 0.223 RESID 96 (I): C 177.100 177.100 175.525 1.575 RESID 96 (I): CA 59.570 59.570 59.668 -0.098 RESID 96 (I): CB 40.750 40.750 40.243 0.507 RESID 96 (I): H 8.460 8.460 8.748 -0.288 RESID 97 (T): N 118.100 118.100 118.378 -0.278 RESID 97 (T): HA 5.250 5.250 4.869 0.381 RESID 97 (T): C 176.300 176.300 176.130 0.170 RESID 97 (T): CA 59.650 59.650 59.651 -0.001 RESID 97 (T): CB 71.890 71.890 71.170 0.720 RESID 97 (T): H 9.050 9.050 8.591 0.459 RESID 98 (E): N 120.100 120.100 123.529 -3.429 RESID 98 (E): HA 4.120 4.120 3.988 0.132 RESID 98 (E): C 176.200 176.200 177.477 -1.277 RESID 98 (E): CA 57.890 57.890 59.796 -1.906 RESID 98 (E): CB 29.530 29.530 29.216 0.314 RESID 98 (E): H 9.220 9.220 8.406 0.814 RESID 99 (E): HA 4.150 4.150 4.352 -0.202 RESID 99 (E): C 174.200 174.200 175.524 -1.324 RESID 99 (E): CA 58.210 58.210 56.050 2.160 RESID 99 (E): CB 29.870 29.870 28.859 1.011 RESID 100 (N): N 113.200 113.200 114.909 -1.709 RESID 100 (N): HA 4.110 4.110 4.321 -0.211 RESID 100 (N): C 173.700 173.700 173.293 0.407 RESID 100 (N): CA 54.400 54.400 54.449 -0.049 RESID 100 (N): CB 35.860 35.860 36.597 -0.737 RESID 100 (N): H 8.020 8.020 8.255 -0.235 RESID 101 (E): N 115.500 115.500 118.082 -2.582 RESID 101 (E): HA 5.150 5.150 4.804 0.346 RESID 101 (E): C 174.900 174.900 174.252 0.648 RESID 101 (E): CA 55.050 55.050 55.044 0.006 RESID 101 (E): CB 31.400 31.400 33.294 -1.894 RESID 101 (E): H 7.230 7.230 7.378 -0.148 RESID 102 (V): N 122.700 122.700 124.241 -1.541 RESID 102 (V): HA 4.920 4.920 4.739 0.181 RESID 102 (V): C 173.700 173.700 174.277 -0.577 RESID 102 (V): CA 60.920 60.920 60.703 0.217 RESID 102 (V): CB 33.810 33.810 33.212 0.598 RESID 102 (V): H 8.710 8.710 8.748 -0.038 RESID 103 (L): N 127.300 127.300 128.628 -1.328 RESID 103 (L): HA 4.300 4.300 4.906 -0.606 RESID 103 (L): C 174.500 174.500 175.403 -0.903 RESID 103 (L): CA 53.820 53.820 54.099 -0.279 RESID 103 (L): H 9.140 9.140 8.501 0.639 RESID 104 (I): N 122.200 122.200 121.717 0.483 RESID 104 (I): HA 4.740 4.740 4.707 0.033 RESID 104 (I): C 173.600 173.600 174.579 -0.979 RESID 104 (I): CA 60.220 60.220 60.539 -0.319 RESID 104 (I): CB 39.150 39.150 39.372 -0.222 RESID 104 (I): H 8.470 8.470 8.334 0.136 RESID 105 (F): N 126.600 126.600 125.792 0.808 RESID 105 (F): HA 5.570 5.570 5.672 -0.102 RESID 105 (F): C 175.800 175.800 175.478 0.322 RESID 105 (F): CA 55.450 55.450 55.956 -0.506 RESID 105 (F): CB 43.670 43.670 42.294 1.376 RESID 105 (F): H 9.330 9.330 9.130 0.200 RESID 106 (N): N 116.000 116.000 118.245 -2.245 RESID 106 (N): HA 5.470 5.470 5.071 0.399 RESID 106 (N): C 176.700 176.700 176.998 -0.298 RESID 106 (N): CA 50.500 50.500 51.178 -0.678 RESID 106 (N): CB 38.600 38.600 39.534 -0.934 RESID 106 (N): H 7.710 7.710 8.252 -0.542 RESID 107 (Q): N 114.500 114.500 119.530 -5.030 RESID 107 (Q): HA 3.890 3.890 4.020 -0.130 RESID 107 (Q): C 173.700 173.700 175.924 -2.224 RESID 107 (Q): CA 57.510 57.510 58.881 -1.371 RESID 107 (Q): CB 27.090 27.090 28.507 -1.417 RESID 107 (Q): H 8.040 8.040 8.826 -0.786 RESID 108 (N): N 115.800 115.800 115.467 0.333 RESID 108 (N): HA 4.670 4.670 4.645 0.025 RESID 108 (N): C 173.600 173.600 174.969 -1.369 RESID 108 (N): CA 52.090 52.090 52.896 -0.806 RESID 108 (N): CB 38.860 38.860 38.415 0.445 RESID 108 (N): H 7.440 7.440 8.164 -0.724 RESID 109 (L): N 115.200 115.200 117.954 -2.754 RESID 109 (L): HA 3.530 3.530 3.827 -0.297 RESID 109 (L): C 174.700 174.700 175.416 -0.716 RESID 109 (L): CA 55.770 55.770 56.011 -0.241 RESID 109 (L): CB 38.700 38.700 39.212 -0.513 RESID 109 (L): H 8.220 8.220 7.735 0.485 RESID 110 (E): N 117.600 117.600 118.659 -1.059 RESID 110 (E): HA 4.420 4.420 4.674 -0.254 RESID 110 (E): C 175.800 175.800 175.938 -0.138 RESID 110 (E): CA 55.180 55.180 54.858 0.322 RESID 110 (E): CB 28.820 28.820 31.129 -2.309 RESID 110 (E): H 7.550 7.550 8.193 -0.643 RESID 111 (E): N 125.900 125.900 124.931 0.969 RESID 111 (E): HA 3.830 3.830 4.058 -0.228 RESID 111 (E): C 175.400 175.400 176.006 -0.606 RESID 111 (E): CA 56.640 56.640 56.916 -0.276 RESID 111 (E): CB 30.620 30.620 29.800 0.820 RESID 111 (E): H 8.350 8.350 8.980 -0.630 RESID 112 (L): N 128.000 128.000 128.399 -0.399 RESID 112 (L): HA 4.270 4.270 4.433 -0.163 RESID 112 (L): C 176.100 176.100 176.511 -0.411 RESID 112 (L): CA 55.030 55.030 55.395 -0.365 RESID 112 (L): CB 42.770 42.770 43.938 -1.168 RESID 112 (L): H 9.110 9.110 8.356 0.754 RESID 113 (Y): N 116.300 116.300 119.642 -3.342 RESID 113 (Y): HA 4.330 4.330 4.658 -0.328 RESID 113 (Y): C 171.700 171.700 172.939 -1.239 RESID 113 (Y): CA 57.960 57.960 57.351 0.609 RESID 113 (Y): CB 41.720 41.720 42.072 -0.352 RESID 113 (Y): H 7.250 7.250 7.460 -0.210 RESID 114 (R): N 126.200 126.200 124.375 1.825 RESID 114 (R): HA 5.020 5.020 5.029 -0.009 RESID 114 (R): C 173.500 173.500 174.145 -0.645 RESID 114 (R): CA 54.620 54.620 54.564 0.056 RESID 114 (R): CB 33.450 33.450 32.583 0.867 RESID 114 (R): H 6.560 6.560 7.805 -1.245 RESID 115 (G): N 111.300 111.300 110.512 0.788 RESID 115 (G): C 178.100 178.100 171.214 6.886 RESID 115 (G): CA 44.410 44.410 44.862 -0.452 RESID 115 (G): H 8.320 8.320 8.418 -0.098 RESID 116 (K): HA 4.770 4.770 4.547 0.223 RESID 116 (K): C 174.400 174.400 174.757 -0.357 RESID 116 (K): CA 55.190 55.190 55.088 0.102 RESID 116 (K): CB 34.340 34.340 35.210 -0.870 RESID 117 (F): N 125.800 125.800 123.232 2.568 RESID 117 (F): HA 4.550 4.550 4.851 -0.301 RESID 117 (F): C 174.000 174.000 176.128 -2.128 RESID 117 (F): CA 56.850 56.850 56.784 0.066 RESID 117 (F): CB 41.160 41.160 40.775 0.385 RESID 117 (F): H 8.090 8.090 8.507 -0.417 RESID 119 (N): HA 4.660 4.660 4.853 -0.193 RESID 119 (N): C 173.500 173.500 174.457 -0.957 RESID 119 (N): CA 52.480 52.480 52.766 -0.285 RESID 119 (N): CB 38.190 38.190 38.617 -0.427 RESID 120 (L): N 120.200 120.200 121.967 -1.767 RESID 120 (L): HA 3.830 3.830 4.040 -0.210 RESID 120 (L): C 175.000 175.000 175.706 -0.706 RESID 120 (L): CA 56.270 56.270 56.449 -0.179 RESID 120 (L): CB 42.770 42.770 41.963 0.807 RESID 120 (L): H 6.900 6.900 7.643 -0.743 RESID 121 (N): N 124.200 124.200 124.702 -0.502 RESID 121 (N): HA 4.890 4.890 4.842 0.048 RESID 121 (N): C 174.300 174.300 175.373 -1.073 RESID 121 (N): CA 53.880 53.880 54.514 -0.634 RESID 121 (N): CB 40.440 40.440 40.766 -0.326 RESID 121 (N): H 8.900 8.900 8.535 0.365 RESID 122 (K): N 115.100 115.100 119.447 -4.347 RESID 122 (K): HA 4.470 4.470 4.629 -0.159 RESID 122 (K): C 172.500 172.500 174.049 -1.549 RESID 122 (K): CA 55.700 55.700 55.588 0.112 RESID 122 (K): CB 35.660 35.660 36.790 -1.130 RESID 122 (K): H 7.410 7.410 7.782 -0.372 RESID 123 (V): N 121.500 121.500 121.619 -0.119 RESID 123 (V): HA 4.820 4.820 4.459 0.361 RESID 123 (V): C 173.400 173.400 175.066 -1.666 RESID 123 (V): CA 60.690 60.690 61.331 -0.641 RESID 123 (V): CB 34.150 34.150 33.600 0.550 RESID 123 (V): H 7.730 7.730 8.379 -0.649 RESID 124 (L): N 126.600 126.600 130.123 -3.523 RESID 124 (L): HA 4.720 4.720 4.831 -0.111 RESID 124 (L): C 174.200 174.200 174.856 -0.656 RESID 124 (L): CA 53.380 53.380 54.362 -0.982 RESID 124 (L): CB 45.110 45.110 45.619 -0.509 RESID 124 (L): H 9.060 9.060 8.628 0.432 RESID 125 (V): N 120.300 120.300 118.108 2.192 RESID 125 (V): HA 4.670 4.670 4.787 -0.117 RESID 125 (V): C 174.700 174.700 174.944 -0.244 RESID 125 (V): CA 60.290 60.290 60.160 0.130 RESID 125 (V): CB 34.250 34.250 35.320 -1.070 RESID 125 (V): H 8.030 8.030 8.276 -0.246 RESID 126 (R): N 127.100 127.100 123.492 3.608 RESID 126 (R): HA 4.470 4.470 4.787 -0.317 RESID 126 (R): C 174.400 174.400 175.427 -1.027 RESID 126 (R): CA 55.830 55.830 54.787 1.043 RESID 126 (R): CB 31.300 31.300 32.519 -1.219 RESID 126 (R): H 8.630 8.630 8.402 0.228 RESID 127 (N): HA 4.290 4.290 4.238 0.052 RESID 127 (N): C 172.600 172.600 174.712 -2.112 RESID 127 (N): CA 56.060 56.060 56.005 0.055 RESID 127 (N): CB 36.950 36.950 37.608 -0.658 RESID 128 (D): N 117.600 117.600 120.114 -2.514 RESID 128 (D): HA 4.450 4.450 4.657 -0.207 RESID 128 (D): C 174.000 174.000 174.741 -0.741 RESID 128 (D): CA 53.520 53.520 53.647 -0.127 RESID 128 (D): CB 39.810 39.810 41.543 -1.733 RESID 128 (D): H 8.560 8.560 8.354 0.206 RESID 129 (L): N 121.500 121.500 122.172 -0.672 RESID 129 (L): HA 5.070 5.070 4.666 0.404 RESID 129 (L): C 174.800 174.800 174.162 0.638 RESID 129 (L): CA 53.800 53.800 54.617 -0.817 RESID 129 (L): CB 45.120 45.120 45.152 -0.032 RESID 129 (L): H 7.730 7.730 7.859 -0.129 RESID 130 (V): N 120.600 120.600 126.012 -5.412 RESID 130 (V): HA 4.710 4.710 4.452 0.258 RESID 130 (V): C 173.500 173.500 174.318 -0.818 RESID 130 (V): CA 60.520 60.520 61.092 -0.572 RESID 130 (V): CB 33.750 33.750 34.215 -0.465 RESID 130 (V): H 8.410 8.410 8.173 0.237 RESID 131 (V): HA 4.600 4.600 4.684 -0.084 RESID 131 (V): CA 60.590 60.590 61.172 -0.583 RESID 131 (V): CB 33.860 33.860 35.658 -1.798 RESID 132 (I): HA 4.300 4.300 4.398 -0.098 RESID 132 (I): C 174.900 174.900 174.284 0.616 RESID 132 (I): CA 60.480 60.480 60.263 0.217 RESID 132 (I): CB 40.050 40.050 40.636 -0.586 RESID 133 (I): N 126.200 126.200 126.987 -0.787 RESID 133 (I): HA 4.670 4.670 4.459 0.211 RESID 133 (I): C 174.200 174.200 174.057 0.143 RESID 133 (I): CA 59.930 59.930 58.547 1.383 RESID 133 (I): CB 39.120 39.120 38.222 0.898 RESID 133 (I): H 8.490 8.490 8.578 -0.088 RESID 134 (D): N 130.100 130.100 125.612 4.488 RESID 134 (D): HA 4.950 4.950 5.167 -0.217 RESID 134 (D): C 174.600 174.600 176.385 -1.785 RESID 134 (D): CA 52.390 52.390 52.097 0.293 RESID 134 (D): CB 43.370 43.370 43.808 -0.438 RESID 134 (D): H 8.360 8.360 8.162 0.198 RESID 135 (E): N 118.000 118.000 121.597 -3.597 RESID 135 (E): HA 4.210 4.210 3.916 0.294 RESID 135 (E): C 176.200 176.200 177.113 -0.913 RESID 135 (E): CA 58.750 58.750 59.440 -0.690 RESID 135 (E): CB 30.290 30.290 29.802 0.488 RESID 135 (E): H 7.840 7.840 8.584 -0.744 RESID 136 (Q): N 115.200 115.200 114.750 0.450 RESID 136 (Q): HA 4.870 4.870 4.303 0.567 RESID 136 (Q): C 174.900 174.900 175.882 -0.982 RESID 136 (Q): CA 55.500 55.500 56.059 -0.559 RESID 136 (Q): CB 30.930 30.930 29.916 1.014 RESID 136 (Q): H 8.860 8.860 8.432 0.428 RESID 137 (K): N 118.100 118.100 117.198 0.902 RESID 137 (K): HA 4.910 4.910 4.554 0.356 RESID 137 (K): C 172.400 172.400 173.562 -1.162 RESID 137 (K): CA 55.900 55.900 55.036 0.864 RESID 137 (K): CB 35.540 35.540 35.586 -0.046 RESID 137 (K): H 8.260 8.260 7.918 0.342 RESID 138 (L): N 123.500 123.500 122.716 0.784 RESID 138 (L): HA 4.860 4.860 4.740 0.120 RESID 138 (L): C 174.400 174.400 175.985 -1.585 RESID 138 (L): CA 53.510 53.510 54.040 -0.530 RESID 138 (L): CB 44.960 44.960 44.610 0.350 RESID 138 (L): H 8.410 8.410 8.482 -0.072 RESID 139 (T): N 123.600 123.600 123.209 0.391 RESID 139 (T): HA 4.830 4.830 4.597 0.233 RESID 139 (T): C 171.400 171.400 172.508 -1.108 RESID 139 (T): CA 62.240 62.240 61.640 0.600 RESID 139 (T): CB 70.120 70.120 70.190 -0.070 RESID 139 (T): H 8.820 8.820 8.320 0.500 RESID 140 (L): N 130.500 130.500 128.772 1.728 RESID 140 (L): HA 5.030 5.030 4.618 0.412 RESID 140 (L): C 173.700 173.700 175.203 -1.503 RESID 140 (L): CA 53.380 53.380 54.295 -0.916 RESID 140 (L): CB 44.890 44.890 44.388 0.502 RESID 140 (L): H 9.250 9.250 8.589 0.661 RESID 141 (I): N 127.300 127.300 128.141 -0.841 RESID 141 (I): HA 4.660 4.660 4.296 0.364 RESID 141 (I): C 174.200 174.200 173.970 0.230 RESID 141 (I): CA 59.510 59.510 60.391 -0.881 RESID 141 (I): CB 38.850 38.850 40.018 -1.168 RESID 141 (I): H 9.140 9.140 8.540 0.600 RESID 142 (R): N 126.500 126.500 128.598 -2.098 RESID 142 (R): HA 4.880 4.880 4.604 0.276 RESID 142 (R): C 175.100 175.100 176.054 -0.954 RESID 142 (R): CA 54.540 54.540 54.925 -0.385 RESID 142 (R): CB 31.500 31.500 31.428 0.072 RESID 142 (R): H 8.550 8.550 8.670 -0.120 N HA C CA CB H RESID -1 (V): -3.211 -0.255 0.648 0.250 -2.097 -0.348 RESID 0 (I): -0.022 -0.376 -0.054 0.236 -0.500 -0.022 RESID 1 (M): 0.723 -0.260 -0.543 -0.992 -0.570 -0.071 RESID 2 (S): -1.018 -0.034 0.918 0.264 -1.105 -0.271 RESID 3 (E): -0.370 -0.159 -0.657 -0.319 -0.529 0.751 RESID 4 (L): -0.328 -0.185 -0.421 -0.929 -0.278 0.511 RESID 5 (K): -1.457 0.395 0.428 -0.155 0.168 0.483 RESID 6 (L): -1.546 0.318 -0.593 -0.468 1.734 0.488 RESID 7 (K): -0.147 0.399 ----- -0.181 0.809 0.628 RESID 8 (P): ----- -0.909 ----- -0.219 -2.296 ----- RESID 9 (L): 0.234 -0.075 ----- 0.982 -1.432 0.455 RESID 10 (P): ----- 0.058 ----- 0.688 -0.669 ----- RESID 11 (K): -3.207 -0.218 0.255 -0.005 -1.332 -0.175 RESID 12 (V): -3.236 0.016 -1.015 -0.328 -0.632 -0.572 RESID 13 (E): -0.509 -0.285 -0.049 -0.695 0.073 -0.152 RESID 14 (L): -0.890 -0.034 ----- -0.552 -0.223 0.253 RESID 15 (P): ----- 0.163 ----- -0.671 -0.286 ----- RESID 16 (P): ----- 0.172 ----- -0.554 -0.056 ----- RESID 17 (D): 0.211 -0.140 0.090 -0.200 0.162 -0.182 RESID 18 (F): -2.723 0.032 -0.029 -0.610 -0.104 0.029 RESID 19 (V): -2.636 -0.255 -0.798 0.556 -0.227 -0.096 RESID 20 (D): -0.469 -0.014 -0.647 -0.618 0.188 -0.065 RESID 21 (V): -0.394 -0.097 -0.017 -0.367 0.309 -0.149 RESID 22 (I): -1.023 -0.331 -1.476 1.249 1.325 -0.013 RESID 23 (R): -2.042 -0.544 -0.834 0.646 -0.038 0.161 RESID 24 (I): -2.425 -0.042 0.943 -0.518 0.171 -0.375 RESID 25 (K): 0.845 0.084 0.386 -1.447 -0.833 0.318 RESID 26 (L): -0.647 0.002 -1.229 -1.468 0.429 0.077 RESID 27 (Q): 1.646 -0.330 0.332 0.945 -0.475 -0.443 RESID 28 (G): -0.465 ----- -0.469 0.339 ----- 0.200 RESID 29 (K): -0.857 -0.264 0.171 0.344 -1.207 0.627 RESID 30 (T): 0.950 0.325 0.481 0.303 -0.466 0.186 RESID 31 (V): 0.478 -0.071 -0.975 -0.688 0.277 0.198 RESID 32 (R): -0.126 -0.030 0.499 -0.937 -0.408 -0.566 RESID 33 (T): 1.470 -0.449 -0.926 1.008 0.783 -0.164 RESID 34 (G): 1.733 ----- -0.020 0.124 ----- 0.556 RESID 35 (D): -1.196 -0.223 -0.606 0.501 -0.135 0.210 RESID 36 (V): -1.182 0.178 0.370 0.566 -0.549 -0.033 RESID 37 (I): -2.841 0.129 -0.374 -1.512 0.646 0.436 RESID 38 (G): -0.730 ----- -0.670 0.241 ----- 0.230 RESID 39 (I): -1.467 -0.020 -0.612 -1.061 -0.610 0.700 RESID 40 (S): 0.132 -0.028 0.137 -0.151 -0.543 -0.159 RESID 41 (I): -2.361 -0.139 -0.610 0.788 1.024 0.256 RESID 42 (L): -2.500 -0.087 0.180 0.020 -1.903 -0.031 RESID 43 (G): -0.176 ----- -0.368 -0.087 ----- -0.422 RESID 44 (K): 0.821 -0.006 -0.414 -0.341 -0.022 0.106 RESID 45 (E): -2.103 -0.143 0.080 0.604 -0.434 -0.203 RESID 46 (V): 2.508 -0.216 1.041 1.517 0.369 0.595 RESID 47 (K): -3.390 0.490 0.012 0.073 1.124 -0.554 RESID 48 (F): -5.652 -0.208 -0.996 -0.084 1.617 0.567 RESID 49 (K): -1.394 0.047 0.482 -0.595 -0.623 0.540 RESID 50 (V): -1.251 0.229 -0.536 -1.874 -1.555 1.117 RESID 51 (V): 3.752 -0.209 0.263 -0.593 -0.074 0.080 RESID 52 (Q): 0.133 -0.268 -1.267 1.622 -1.180 -0.058 RESID 53 (A): 7.467 -0.102 -0.694 0.105 -2.498 -0.324 RESID 54 (Y): 0.110 -0.487 ----- -1.155 -0.672 0.164 RESID 55 (P): ----- -0.235 ----- 1.126 1.601 ----- RESID 56 (S): -8.743 -0.015 ----- -1.999 0.792 -0.813 RESID 57 (P): ----- 0.508 ----- 0.117 2.564 ----- RESID 58 (L): -1.027 -0.245 -0.296 -0.364 -1.975 0.546 RESID 59 (R): -0.521 0.389 -0.039 -0.966 -1.190 -0.431 RESID 60 (V): 0.802 -0.633 1.285 2.161 -1.992 0.236 RESID 61 (E): 0.447 0.334 0.518 0.309 0.118 0.875 RESID 62 (D): -3.337 -0.149 -0.297 -0.043 -0.429 -0.186 RESID 63 (R): -4.024 0.106 -0.580 -1.490 -0.464 -0.286 RESID 64 (T): 4.263 -0.289 -0.425 0.426 -0.248 0.036 RESID 65 (K): 3.824 -0.206 -0.654 0.220 -0.670 0.228 RESID 66 (I): 3.053 0.066 -1.479 -0.380 -1.797 -0.140 RESID 67 (T): 0.704 -0.246 0.056 -0.447 0.527 0.502 RESID 68 (L): -1.697 0.130 0.747 -0.380 -1.083 0.214 RESID 69 (V): -3.227 -0.041 ----- -0.686 0.086 0.200 RESID 70 (T): -7.093 0.179 ----- -2.769 0.253 -0.325 RESID 72 (P): ----- -0.524 ----- 0.708 2.026 ----- RESID 73 (V): 0.937 0.171 -1.108 -0.506 0.266 0.027 RESID 74 (D): 3.552 0.018 -1.427 -0.169 1.886 -0.057 RESID 75 (V): -0.778 0.356 -0.719 -0.459 0.479 -0.640 RESID 76 (L): 2.635 0.031 -1.465 -0.430 1.631 0.740 RESID 77 (E): -4.304 0.849 -0.043 -1.885 2.383 -0.511 RESID 78 (A): -1.130 0.117 -1.462 -0.753 0.467 0.604 RESID 79 (K): ----- 0.085 -0.910 0.113 -1.401 ----- RESID 80 (I): 3.221 -0.194 -2.212 -0.382 2.060 -1.076 RESID 81 (K): ----- -0.182 ----- 0.012 -0.401 ----- RESID 82 (G): -0.762 ----- 0.551 2.259 ----- -0.507 RESID 83 (I): 2.238 -0.546 -1.275 2.669 -0.522 0.273 RESID 84 (K): 0.153 0.122 -1.306 -0.783 0.152 0.359 RESID 85 (D): -0.038 -0.114 -0.552 -0.821 -0.831 0.109 RESID 86 (V): -2.822 0.632 -2.473 -1.171 0.791 -0.189 RESID 87 (I): -0.389 -0.253 -0.502 1.522 2.124 0.451 RESID 88 (L): -2.940 0.375 -0.768 -1.222 -1.188 -0.587 RESID 89 (D): 2.763 -0.211 -2.124 0.219 -0.488 -0.433 RESID 90 (E): -0.861 -0.207 ----- -0.164 -0.493 0.282 RESID 91 (N): ----- -0.635 -0.069 1.094 -0.473 ----- RESID 92 (L): -2.660 0.317 0.556 -0.987 0.128 -0.738 RESID 93 (I): -0.178 -0.076 -0.267 0.180 -0.067 -0.044 RESID 94 (V): -0.012 -0.186 -0.686 0.749 -1.459 0.524 RESID 95 (V): -0.334 0.127 -1.340 -0.660 -0.685 0.834 RESID 96 (I): -1.140 0.223 1.575 -0.098 0.507 -0.288 RESID 97 (T): -0.278 0.381 0.170 -0.001 0.720 0.459 RESID 98 (E): -3.429 0.132 -1.277 -1.906 0.314 0.814 RESID 99 (E): ----- -0.202 -1.324 2.160 1.011 ----- RESID 100 (N): -1.709 -0.211 0.407 -0.049 -0.737 -0.235 RESID 101 (E): -2.582 0.346 0.648 0.006 -1.894 -0.148 RESID 102 (V): -1.541 0.181 -0.577 0.217 0.598 -0.038 RESID 103 (L): -1.328 -0.606 -0.903 -0.279 ----- 0.639 RESID 104 (I): 0.483 0.033 -0.979 -0.319 -0.222 0.136 RESID 105 (F): 0.808 -0.102 0.322 -0.506 1.376 0.200 RESID 106 (N): -2.245 0.399 -0.298 -0.678 -0.934 -0.542 RESID 107 (Q): -5.030 -0.130 -2.224 -1.371 -1.417 -0.786 RESID 108 (N): 0.333 0.025 -1.369 -0.806 0.445 -0.724 RESID 109 (L): -2.754 -0.297 -0.716 -0.241 -0.513 0.485 RESID 110 (E): -1.059 -0.254 -0.138 0.322 -2.309 -0.643 RESID 111 (E): 0.969 -0.228 -0.606 -0.276 0.820 -0.630 RESID 112 (L): -0.399 -0.163 -0.411 -0.365 -1.168 0.754 RESID 113 (Y): -3.342 -0.328 -1.239 0.609 -0.352 -0.210 RESID 114 (R): 1.825 -0.009 -0.645 0.056 0.867 -1.245 RESID 115 (G): 0.788 ----- 6.886 -0.452 ----- -0.098 RESID 116 (K): ----- 0.223 -0.357 0.102 -0.870 ----- RESID 117 (F): 2.568 -0.301 -2.128 0.066 0.385 -0.417 RESID 119 (N): ----- -0.193 -0.957 -0.285 -0.427 ----- RESID 120 (L): -1.767 -0.210 -0.706 -0.179 0.807 -0.743 RESID 121 (N): -0.502 0.048 -1.073 -0.634 -0.326 0.365 RESID 122 (K): -4.347 -0.159 -1.549 0.112 -1.130 -0.372 RESID 123 (V): -0.119 0.361 -1.666 -0.641 0.550 -0.649 RESID 124 (L): -3.523 -0.111 -0.656 -0.982 -0.509 0.432 RESID 125 (V): 2.192 -0.117 -0.244 0.130 -1.070 -0.246 RESID 126 (R): 3.608 -0.317 -1.027 1.043 -1.219 0.228 RESID 127 (N): ----- 0.052 -2.112 0.055 -0.658 ----- RESID 128 (D): -2.514 -0.207 -0.741 -0.127 -1.733 0.206 RESID 129 (L): -0.672 0.404 0.638 -0.817 -0.032 -0.129 RESID 130 (V): -5.412 0.258 -0.818 -0.572 -0.465 0.237 RESID 131 (V): ----- -0.084 ----- -0.583 -1.798 ----- RESID 132 (I): ----- -0.098 0.616 0.217 -0.586 ----- RESID 133 (I): -0.787 0.211 0.143 1.383 0.898 -0.088 RESID 134 (D): 4.488 -0.217 -1.785 0.293 -0.438 0.198 RESID 135 (E): -3.597 0.294 -0.913 -0.690 0.488 -0.744 RESID 136 (Q): 0.450 0.567 -0.982 -0.559 1.014 0.428 RESID 137 (K): 0.902 0.356 -1.162 0.864 -0.046 0.342 RESID 138 (L): 0.784 0.120 -1.585 -0.530 0.350 -0.072 RESID 139 (T): 0.391 0.233 -1.108 0.600 -0.070 0.500 RESID 140 (L): 1.728 0.412 -1.503 -0.916 0.502 0.661 RESID 141 (I): -0.841 0.364 0.230 -0.881 -1.168 0.600 RESID 142 (R): -2.098 0.276 -0.954 -0.385 0.072 -0.120 DATA CS_STAT_INFO N RMS: 2.440 ppm Count: 127 Average Difference: 0.659 +/- 2.359 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 150 Average Difference: 0.017 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 1.122 ppm Count: 125 Average Difference: 0.448 +/- 1.032 ppm DATA CS_STAT_INFO CA RMS: 0.858 ppm Count: 143 Average Difference: 0.141 +/- 0.849 ppm DATA CS_STAT_INFO CB RMS: 1.029 ppm Count: 135 Average Difference: 0.172 +/- 1.019 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 127 Average Difference: -0.035 +/- 0.456 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID -2 (G): N 110.000 110.000 110.250 -0.250 RESID -2 (G): CA 45.150 45.150 44.733 0.417 RESID -2 (G): H 8.390 8.390 8.224 0.166 RESID -1 (V): N 119.730 119.730 122.939 -3.209 RESID -1 (V): HA 4.040 4.040 4.218 -0.178 RESID -1 (V): C 175.880 175.880 175.946 -0.066 RESID -1 (V): CA 62.110 62.110 62.002 0.108 RESID -1 (V): CB 32.760 32.760 33.374 -0.614 RESID -1 (V): H 7.870 7.870 8.182 -0.312 RESID 0 (I): N 125.570 125.570 126.113 -0.543 RESID 0 (I): HA 4.090 4.090 4.461 -0.371 RESID 0 (I): C 175.850 175.850 175.525 0.325 RESID 0 (I): CA 60.800 60.800 60.504 0.296 RESID 0 (I): CB 38.470 38.470 39.099 -0.629 RESID 0 (I): H 8.230 8.230 8.229 0.001 RESID 1 (M): N 125.930 125.930 124.172 1.758 RESID 1 (M): HA 4.540 4.540 4.855 -0.315 RESID 1 (M): C 174.830 174.830 175.589 -0.759 RESID 1 (M): CA 54.790 54.790 55.358 -0.568 RESID 1 (M): CB 32.640 32.640 33.501 -0.861 RESID 1 (M): H 8.370 8.370 8.372 -0.002 RESID 2 (S): N 116.400 116.400 117.832 -1.432 RESID 2 (S): HA 5.030 5.030 5.142 -0.112 RESID 2 (S): C 174.330 174.330 173.581 0.749 RESID 2 (S): CA 57.320 57.320 57.222 0.097 RESID 2 (S): CB 64.790 64.790 66.136 -1.346 RESID 2 (S): H 7.990 7.990 8.507 -0.517 RESID 3 (E): N 123.670 123.670 122.793 0.877 RESID 3 (E): HA 5.250 5.250 5.439 -0.189 RESID 3 (E): C 172.980 172.980 174.179 -1.199 RESID 3 (E): CA 55.390 55.390 55.681 -0.291 RESID 3 (E): CB 33.910 33.910 34.468 -0.557 RESID 3 (E): H 9.430 9.430 8.643 0.787 RESID 4 (L): N 125.350 125.350 125.432 -0.082 RESID 4 (L): HA 4.870 4.870 5.035 -0.165 RESID 4 (L): C 174.000 174.000 174.491 -0.491 RESID 4 (L): CA 53.020 53.020 53.902 -0.882 RESID 4 (L): CB 46.040 46.040 46.157 -0.117 RESID 4 (L): H 8.930 8.930 8.545 0.385 RESID 5 (K): N 124.640 124.640 126.275 -1.635 RESID 5 (K): HA 5.360 5.360 4.991 0.369 RESID 5 (K): C 175.660 175.660 175.313 0.347 RESID 5 (K): CA 54.940 54.940 55.154 -0.214 RESID 5 (K): CB 34.280 34.280 34.029 0.251 RESID 5 (K): H 8.840 8.840 8.393 0.447 RESID 6 (L): N 123.460 123.460 124.947 -1.487 RESID 6 (L): HA 5.430 5.430 5.172 0.258 RESID 6 (L): C 174.630 174.630 175.234 -0.604 RESID 6 (L): CA 52.900 52.900 53.461 -0.561 RESID 6 (L): CB 46.910 46.910 45.486 1.424 RESID 6 (L): H 8.820 8.820 8.309 0.511 RESID 7 (K): N 122.230 122.230 121.729 0.501 RESID 7 (K): HA 5.490 5.490 5.119 0.371 RESID 7 (K): CA 52.270 52.270 52.916 -0.646 RESID 7 (K): CB 37.500 37.500 37.035 0.465 RESID 7 (K): H 9.110 9.110 8.532 0.578 RESID 8 (P): HA 4.100 4.100 4.656 -0.556 RESID 8 (P): CA 62.440 62.440 62.288 0.152 RESID 8 (P): CB 30.640 30.640 32.798 -2.158 RESID 9 (L): N 123.250 123.250 122.674 0.576 RESID 9 (L): HA 4.320 4.320 4.390 -0.070 RESID 9 (L): CA 57.680 57.680 56.473 1.207 RESID 9 (L): CB 38.760 38.760 40.078 -1.318 RESID 9 (L): H 8.490 8.490 7.913 0.577 RESID 10 (P): HA 4.530 4.530 4.470 0.060 RESID 10 (P): CA 62.880 62.880 61.994 0.886 RESID 10 (P): CB 31.420 31.420 32.337 -0.918 RESID 11 (K): N 119.160 119.160 121.895 -2.735 RESID 11 (K): HA 4.110 4.110 4.335 -0.225 RESID 11 (K): C 175.680 175.680 175.802 -0.122 RESID 11 (K): CA 56.210 56.210 55.920 0.290 RESID 11 (K): CB 30.660 30.660 31.055 -0.395 RESID 11 (K): H 8.180 8.180 8.329 -0.149 RESID 12 (V): N 121.820 121.820 123.212 -1.392 RESID 12 (V): HA 4.280 4.280 4.298 -0.018 RESID 12 (V): C 173.690 173.690 174.678 -0.988 RESID 12 (V): CA 59.830 59.830 61.219 -1.389 RESID 12 (V): CB 34.550 34.550 34.350 0.200 RESID 12 (V): H 7.530 7.530 7.837 -0.307 RESID 13 (E): N 125.610 125.610 124.096 1.514 RESID 13 (E): HA 4.330 4.330 4.450 -0.120 RESID 13 (E): C 175.390 175.390 175.361 0.029 RESID 13 (E): CA 55.220 55.220 56.014 -0.794 RESID 13 (E): CB 29.970 29.970 30.177 -0.207 RESID 13 (E): H 8.270 8.270 8.483 -0.213 RESID 14 (L): N 125.880 125.880 126.510 -0.630 RESID 14 (L): HA 4.520 4.520 4.540 -0.020 RESID 14 (L): CA 51.660 51.660 52.219 -0.559 RESID 14 (L): CB 41.750 41.750 42.108 -0.358 RESID 14 (L): H 8.480 8.480 8.269 0.211 RESID 15 (P): HA 4.760 4.760 4.624 0.136 RESID 15 (P): CA 61.330 61.330 61.953 -0.623 RESID 15 (P): CB 31.060 31.060 31.361 -0.301 RESID 16 (P): HA 4.390 4.390 4.237 0.153 RESID 16 (P): CA 64.550 64.550 65.101 -0.551 RESID 16 (P): CB 31.770 31.770 31.851 -0.081 RESID 17 (D): N 115.820 115.820 115.445 0.375 RESID 17 (D): HA 4.620 4.620 4.730 -0.110 RESID 17 (D): C 177.100 177.100 176.941 0.159 RESID 17 (D): CA 53.890 53.890 54.094 -0.204 RESID 17 (D): CB 39.120 39.120 39.054 0.066 RESID 17 (D): H 8.560 8.560 8.719 -0.159 RESID 18 (F): N 119.610 119.610 122.241 -2.631 RESID 18 (F): HA 4.180 4.180 4.137 0.043 RESID 18 (F): C 176.740 176.740 176.596 0.144 RESID 18 (F): CA 61.020 61.020 61.801 -0.781 RESID 18 (F): CB 39.230 39.230 39.409 -0.179 RESID 18 (F): H 7.940 7.940 7.847 0.093 RESID 19 (V): N 116.370 116.370 117.813 -1.443 RESID 19 (V): HA 3.350 3.350 3.590 -0.240 RESID 19 (V): C 176.400 176.400 177.927 -1.527 RESID 19 (V): CA 66.510 66.510 66.823 -0.313 RESID 19 (V): CB 31.020 31.020 30.831 0.189 RESID 19 (V): H 8.010 8.010 8.181 -0.171 RESID 20 (D): N 119.190 119.190 119.878 -0.688 RESID 20 (D): HA 4.310 4.310 4.347 -0.037 RESID 20 (D): C 178.360 178.360 179.033 -0.673 RESID 20 (D): CA 57.110 57.110 57.461 -0.351 RESID 20 (D): CB 40.450 40.450 40.188 0.262 RESID 20 (D): H 7.420 7.420 7.492 -0.072 RESID 21 (V): N 119.830 119.830 120.157 -0.327 RESID 21 (V): HA 3.510 3.510 3.612 -0.102 RESID 21 (V): C 178.100 178.100 178.091 0.009 RESID 21 (V): CA 65.570 65.570 65.847 -0.277 RESID 21 (V): CB 31.410 31.410 31.079 0.331 RESID 21 (V): H 7.190 7.190 7.308 -0.118 RESID 22 (I): N 118.490 118.490 119.393 -0.903 RESID 22 (I): HA 3.170 3.170 3.434 -0.264 RESID 22 (I): C 176.660 176.660 178.103 -1.443 RESID 22 (I): CA 65.220 65.220 63.743 1.477 RESID 22 (I): CB 37.500 37.500 36.074 1.426 RESID 22 (I): H 7.660 7.660 7.622 0.038 RESID 23 (R): N 118.260 118.260 120.424 -2.164 RESID 23 (R): HA 3.380 3.380 3.903 -0.523 RESID 23 (R): C 178.060 178.060 178.822 -0.762 RESID 23 (R): CA 60.570 60.570 59.985 0.585 RESID 23 (R): CB 30.070 30.070 30.086 -0.016 RESID 23 (R): H 7.830 7.830 7.718 0.112 RESID 24 (I): N 116.750 116.750 117.853 -1.103 RESID 24 (I): HA 3.720 3.720 3.724 -0.004 RESID 24 (I): C 179.090 179.090 177.054 2.036 RESID 24 (I): CA 64.060 64.060 64.560 -0.500 RESID 24 (I): CB 38.030 38.030 37.871 0.159 RESID 24 (I): H 7.350 7.350 7.470 -0.120 RESID 25 (K): N 118.700 118.700 117.288 1.412 RESID 25 (K): HA 4.090 4.090 4.006 0.084 RESID 25 (K): C 178.560 178.560 178.371 0.189 RESID 25 (K): CA 57.650 57.650 57.591 0.059 RESID 25 (K): CB 32.090 32.090 32.628 -0.538 RESID 25 (K): H 7.880 7.880 7.628 0.252 RESID 26 (L): N 116.380 116.380 117.996 -1.616 RESID 26 (L): HA 4.230 4.230 4.171 0.059 RESID 26 (L): C 175.880 175.880 177.141 -1.261 RESID 26 (L): CA 54.090 54.090 55.962 -1.873 RESID 26 (L): CB 43.310 43.310 42.812 0.498 RESID 26 (L): H 7.860 7.860 7.818 0.042 RESID 27 (Q): N 119.210 119.210 117.042 2.168 RESID 27 (Q): HA 3.530 3.530 3.813 -0.283 RESID 27 (Q): C 177.480 177.480 177.077 0.403 RESID 27 (Q): CA 58.370 58.370 57.406 0.964 RESID 27 (Q): CB 28.300 28.300 28.728 -0.428 RESID 27 (Q): H 7.190 7.190 7.585 -0.395 RESID 28 (G): N 113.490 113.490 113.469 0.021 RESID 28 (G): C 174.070 174.070 174.372 -0.302 RESID 28 (G): CA 45.280 45.280 44.870 0.410 RESID 28 (G): H 8.940 8.940 8.680 0.260 RESID 29 (K): N 122.060 122.060 122.389 -0.329 RESID 29 (K): HA 4.400 4.400 4.609 -0.209 RESID 29 (K): C 175.560 175.560 175.689 -0.129 RESID 29 (K): CA 55.660 55.660 55.201 0.459 RESID 29 (K): CB 32.870 32.870 34.049 -1.179 RESID 29 (K): H 8.350 8.350 7.809 0.541 RESID 30 (T): N 118.150 118.150 118.250 -0.100 RESID 30 (T): HA 5.330 5.330 5.100 0.230 RESID 30 (T): C 174.860 174.860 173.908 0.952 RESID 30 (T): CA 62.040 62.040 61.502 0.538 RESID 30 (T): CB 69.420 69.420 70.046 -0.626 RESID 30 (T): H 8.410 8.410 8.287 0.123 RESID 31 (V): N 122.510 122.510 122.001 0.509 RESID 31 (V): HA 4.570 4.570 4.642 -0.072 RESID 31 (V): C 172.970 172.970 173.548 -0.578 RESID 31 (V): CA 59.450 59.450 59.606 -0.156 RESID 31 (V): CB 35.880 35.880 35.283 0.597 RESID 31 (V): H 9.140 9.140 8.888 0.252 RESID 32 (R): N 120.640 120.640 120.972 -0.332 RESID 32 (R): HA 4.750 4.750 4.814 -0.064 RESID 32 (R): C 175.650 175.650 174.937 0.713 RESID 32 (R): CA 53.650 53.650 54.404 -0.754 RESID 32 (R): CB 33.870 33.870 34.179 -0.309 RESID 32 (R): H 8.420 8.420 8.857 -0.437 RESID 33 (T): N 118.590 118.590 118.770 -0.180 RESID 33 (T): HA 3.410 3.410 3.911 -0.501 RESID 33 (T): C 175.020 175.020 175.528 -0.508 RESID 33 (T): CA 65.660 65.660 65.122 0.538 RESID 33 (T): CB 69.400 69.400 68.619 0.781 RESID 33 (T): H 8.370 8.370 8.531 -0.161 RESID 34 (G): N 117.350 117.350 115.592 1.758 RESID 34 (G): C 174.350 174.350 174.400 -0.050 RESID 34 (G): CA 45.000 45.000 44.873 0.127 RESID 34 (G): H 9.090 9.090 8.481 0.609 RESID 35 (D): N 122.240 122.240 123.418 -1.178 RESID 35 (D): HA 4.470 4.470 4.663 -0.193 RESID 35 (D): C 174.570 174.570 175.125 -0.555 RESID 35 (D): CA 55.570 55.570 55.308 0.262 RESID 35 (D): CB 41.680 41.680 41.939 -0.259 RESID 35 (D): H 8.010 8.010 7.780 0.230 RESID 36 (V): N 119.860 119.860 121.068 -1.208 RESID 36 (V): HA 4.950 4.950 4.784 0.166 RESID 36 (V): C 176.330 176.330 175.872 0.458 RESID 36 (V): CA 61.710 61.710 61.430 0.280 RESID 36 (V): CB 32.900 32.900 33.998 -1.098 RESID 36 (V): H 8.330 8.330 8.384 -0.054 RESID 37 (I): N 124.990 124.990 128.358 -3.368 RESID 37 (I): HA 4.630 4.630 4.537 0.093 RESID 37 (I): C 174.400 174.400 175.020 -0.620 RESID 37 (I): CA 58.990 58.990 60.521 -1.531 RESID 37 (I): CB 41.810 41.810 41.565 0.245 RESID 37 (I): H 9.160 9.160 8.675 0.485 RESID 38 (G): N 112.060 112.060 112.638 -0.578 RESID 38 (G): C 172.920 172.920 173.748 -0.828 RESID 38 (G): CA 44.580 44.580 44.384 0.196 RESID 38 (G): H 8.660 8.660 8.461 0.199 RESID 39 (I): N 123.220 123.220 123.922 -0.702 RESID 39 (I): HA 4.370 4.370 4.517 -0.147 RESID 39 (I): C 174.500 174.500 175.454 -0.954 RESID 39 (I): CA 59.550 59.550 60.475 -0.925 RESID 39 (I): CB 41.300 41.300 41.994 -0.694 RESID 39 (I): H 8.810 8.810 8.390 0.420 RESID 40 (S): N 121.430 121.430 122.273 -0.843 RESID 40 (S): HA 4.830 4.830 4.742 0.088 RESID 40 (S): C 174.130 174.130 174.077 0.053 RESID 40 (S): CA 57.770 57.770 58.081 -0.311 RESID 40 (S): CB 63.040 63.040 63.619 -0.579 RESID 40 (S): H 8.540 8.540 8.714 -0.174 RESID 41 (I): N 127.060 127.060 127.052 0.008 RESID 41 (I): HA 4.290 4.290 4.449 -0.159 RESID 41 (I): C 175.280 175.280 175.648 -0.368 RESID 41 (I): CA 60.250 60.250 59.761 0.489 RESID 41 (I): CB 39.840 39.840 38.305 1.535 RESID 41 (I): H 8.930 8.930 8.486 0.444 RESID 42 (L): N 126.770 126.770 128.250 -1.480 RESID 42 (L): HA 3.890 3.890 3.941 -0.051 RESID 42 (L): C 177.130 177.130 176.804 0.326 RESID 42 (L): CA 55.560 55.560 55.294 0.266 RESID 42 (L): CB 39.370 39.370 40.337 -0.967 RESID 42 (L): H 9.380 9.380 9.036 0.344 RESID 43 (G): N 103.820 103.820 104.111 -0.291 RESID 43 (G): C 173.690 173.690 174.068 -0.378 RESID 43 (G): CA 45.340 45.340 45.105 0.235 RESID 43 (G): H 8.310 8.310 8.312 -0.002 RESID 44 (K): N 121.160 121.160 122.470 -1.310 RESID 44 (K): HA 4.560 4.560 4.500 0.060 RESID 44 (K): C 174.550 174.550 175.172 -0.622 RESID 44 (K): CA 54.140 54.140 54.704 -0.564 RESID 44 (K): CB 34.620 34.620 34.147 0.473 RESID 44 (K): H 7.730 7.730 7.573 0.157 RESID 45 (E): N 124.090 124.090 126.591 -2.501 RESID 45 (E): HA 4.280 4.280 4.392 -0.112 RESID 45 (E): C 175.730 175.730 175.482 0.248 RESID 45 (E): CA 56.730 56.730 56.446 0.284 RESID 45 (E): CB 30.070 30.070 30.699 -0.629 RESID 45 (E): H 8.490 8.490 8.721 -0.231 RESID 46 (V): N 129.960 129.960 128.158 1.802 RESID 46 (V): HA 4.030 4.030 4.326 -0.296 RESID 46 (V): C 174.610 174.610 173.711 0.899 RESID 46 (V): CA 61.680 61.680 60.224 1.456 RESID 46 (V): CB 33.880 33.880 34.834 -0.954 RESID 46 (V): H 8.920 8.920 8.580 0.340 RESID 47 (K): N 124.790 124.790 128.345 -3.555 RESID 47 (K): HA 5.120 5.120 4.797 0.323 RESID 47 (K): C 175.380 175.380 175.492 -0.112 RESID 47 (K): CA 55.200 55.200 55.484 -0.284 RESID 47 (K): CB 34.670 34.670 33.513 1.157 RESID 47 (K): H 7.860 7.860 8.395 -0.535 RESID 48 (F): N 118.270 118.270 124.072 -5.802 RESID 48 (F): HA 4.960 4.960 4.922 0.038 RESID 48 (F): C 173.950 173.950 174.797 -0.847 RESID 48 (F): CA 55.910 55.910 57.051 -1.141 RESID 48 (F): CB 42.950 42.950 41.891 1.059 RESID 48 (F): H 9.270 9.270 8.862 0.408 RESID 49 (K): N 121.960 121.960 123.421 -1.461 RESID 49 (K): HA 4.910 4.910 4.894 0.016 RESID 49 (K): C 176.230 176.230 175.521 0.709 RESID 49 (K): CA 53.910 53.910 54.645 -0.735 RESID 49 (K): CB 35.170 35.170 36.108 -0.938 RESID 49 (K): H 9.170 9.170 8.572 0.598 RESID 50 (V): N 127.140 127.140 127.190 -0.050 RESID 50 (V): HA 4.170 4.170 4.050 0.120 RESID 50 (V): C 175.500 175.500 176.367 -0.867 RESID 50 (V): CA 61.980 61.980 63.447 -1.467 RESID 50 (V): CB 29.490 29.490 30.891 -1.401 RESID 50 (V): H 9.400 9.400 8.224 1.176 RESID 51 (V): N 132.840 132.840 130.456 2.384 RESID 51 (V): HA 3.650 3.650 3.888 -0.238 RESID 51 (V): C 176.440 176.440 175.721 0.719 RESID 51 (V): CA 64.930 64.930 65.242 -0.312 RESID 51 (V): CB 32.130 32.130 32.097 0.033 RESID 51 (V): H 8.390 8.390 8.559 -0.169 RESID 52 (Q): N 114.500 114.500 112.537 1.963 RESID 52 (Q): HA 4.270 4.270 4.610 -0.340 RESID 52 (Q): C 172.290 172.290 173.407 -1.117 RESID 52 (Q): CA 56.640 56.640 54.978 1.661 RESID 52 (Q): CB 32.630 32.630 31.594 1.036 RESID 52 (Q): H 7.470 7.470 7.616 -0.146 RESID 53 (A): N 131.410 131.410 122.820 8.590 RESID 53 (A): HA 4.830 4.830 5.089 -0.259 RESID 53 (A): C 174.270 174.270 175.368 -1.098 RESID 53 (A): CA 50.800 50.800 51.152 -0.352 RESID 53 (A): CB 20.100 20.100 22.621 -2.521 RESID 53 (A): H 8.200 8.200 8.199 0.001 RESID 54 (Y): N 124.140 124.140 123.824 0.316 RESID 54 (Y): HA 4.540 4.540 4.993 -0.453 RESID 54 (Y): CA 54.270 54.270 55.834 -1.564 RESID 54 (Y): CB 41.360 41.360 42.248 -0.888 RESID 54 (Y): H 8.860 8.860 8.626 0.234 RESID 55 (P): HA 4.120 4.120 4.225 -0.105 RESID 55 (P): CA 63.450 63.450 62.153 1.297 RESID 55 (P): CB 34.170 34.170 32.900 1.270 RESID 56 (S): N 106.200 106.200 115.854 -9.654 RESID 56 (S): HA 4.720 4.720 4.741 -0.021 RESID 56 (S): CA 54.250 54.250 56.684 -2.434 RESID 56 (S): CB 64.530 64.530 64.236 0.294 RESID 56 (S): H 7.380 7.380 8.108 -0.728 RESID 57 (P): HA 4.880 4.880 4.428 0.452 RESID 57 (P): CA 62.990 62.990 62.931 0.059 RESID 57 (P): CB 35.220 35.220 32.575 2.645 RESID 58 (L): N 120.480 120.480 121.605 -1.125 RESID 58 (L): HA 4.430 4.430 4.675 -0.245 RESID 58 (L): C 174.570 174.570 174.849 -0.279 RESID 58 (L): CA 53.900 53.900 54.267 -0.367 RESID 58 (L): CB 44.210 44.210 46.127 -1.917 RESID 58 (L): H 8.960 8.960 8.409 0.551 RESID 59 (R): N 125.180 125.180 125.998 -0.818 RESID 59 (R): HA 4.930 4.930 4.495 0.435 RESID 59 (R): C 175.460 175.460 175.220 0.240 RESID 59 (R): CA 54.040 54.040 55.164 -1.124 RESID 59 (R): CB 30.550 30.550 31.193 -0.643 RESID 59 (R): H 8.130 8.130 8.550 -0.420 RESID 60 (V): N 128.170 128.170 128.363 -0.193 RESID 60 (V): HA 3.410 3.410 4.000 -0.590 RESID 60 (V): C 175.460 175.460 174.935 0.525 RESID 60 (V): CA 65.210 65.210 62.743 2.467 RESID 60 (V): CB 29.840 29.840 31.273 -1.433 RESID 60 (V): H 8.450 8.450 8.204 0.246 RESID 61 (E): N 127.670 127.670 127.433 0.237 RESID 61 (E): HA 4.870 4.870 4.576 0.294 RESID 61 (E): C 176.960 176.960 176.516 0.444 RESID 61 (E): CA 54.330 54.330 54.744 -0.414 RESID 61 (E): CB 33.280 33.280 33.159 0.121 RESID 61 (E): H 8.620 8.620 7.764 0.856 RESID 62 (D): N 121.140 121.140 121.327 -0.187 RESID 62 (D): HA 4.150 4.150 4.301 -0.151 RESID 62 (D): C 177.460 177.460 177.152 0.308 RESID 62 (D): CA 57.620 57.620 57.299 0.321 RESID 62 (D): CB 40.360 40.360 40.681 -0.320 RESID 62 (D): H 8.700 8.700 8.814 -0.114 RESID 63 (R): N 112.890 112.890 115.735 -2.845 RESID 63 (R): HA 4.280 4.280 4.350 -0.070 RESID 63 (R): C 176.510 176.510 176.530 -0.020 RESID 63 (R): CA 55.450 55.450 56.229 -0.779 RESID 63 (R): CB 29.990 29.990 29.803 0.187 RESID 63 (R): H 7.760 7.760 8.106 -0.346 RESID 64 (T): N 120.650 120.650 117.813 2.837 RESID 64 (T): HA 4.020 4.020 4.450 -0.430 RESID 64 (T): C 173.810 173.810 174.176 -0.366 RESID 64 (T): CA 64.060 64.060 62.842 1.218 RESID 64 (T): CB 69.350 69.350 70.155 -0.805 RESID 64 (T): H 7.700 7.700 7.615 0.085 RESID 65 (K): N 130.950 130.950 126.787 4.163 RESID 65 (K): HA 4.270 4.270 4.476 -0.206 RESID 65 (K): C 174.560 174.560 175.274 -0.714 RESID 65 (K): CA 56.280 56.280 56.086 0.195 RESID 65 (K): CB 33.120 33.120 33.431 -0.311 RESID 65 (K): H 8.520 8.520 8.365 0.155 RESID 66 (I): N 128.020 128.020 125.566 2.454 RESID 66 (I): HA 4.850 4.850 4.807 0.043 RESID 66 (I): C 174.650 174.650 176.128 -1.478 RESID 66 (I): CA 59.820 59.820 60.162 -0.342 RESID 66 (I): CB 38.280 38.280 40.122 -1.842 RESID 66 (I): H 8.430 8.430 8.606 -0.176 RESID 67 (T): N 123.870 123.870 123.401 0.469 RESID 67 (T): HA 4.470 4.470 4.762 -0.292 RESID 67 (T): C 172.760 172.760 172.649 0.111 RESID 67 (T): CA 60.740 60.740 61.493 -0.753 RESID 67 (T): CB 71.320 71.320 71.081 0.239 RESID 67 (T): H 8.870 8.870 8.442 0.428 RESID 68 (L): N 127.070 127.070 127.932 -0.862 RESID 68 (L): HA 5.140 5.140 5.054 0.086 RESID 68 (L): C 176.610 176.610 175.910 0.700 RESID 68 (L): CA 53.280 53.280 53.778 -0.498 RESID 68 (L): CB 42.600 42.600 43.554 -0.954 RESID 68 (L): H 8.820 8.820 8.633 0.187 RESID 69 (V): N 124.120 124.120 126.998 -2.878 RESID 69 (V): HA 4.260 4.260 4.412 -0.152 RESID 69 (V): CA 61.350 61.350 61.609 -0.259 RESID 69 (V): CB 32.790 32.790 31.853 0.937 RESID 69 (V): H 8.800 8.800 8.600 0.200 RESID 70 (T): N 114.500 114.500 119.090 -4.590 RESID 70 (T): HA 4.410 4.410 4.561 -0.151 RESID 70 (T): CA 60.800 60.800 60.122 0.678 RESID 70 (T): CB 69.650 69.650 70.114 -0.464 RESID 70 (T): H 8.160 8.160 8.370 -0.210 RESID 72 (P): HA 3.930 3.930 4.424 -0.494 RESID 72 (P): CA 64.520 64.520 63.652 0.868 RESID 72 (P): CB 34.140 34.140 32.565 1.575 RESID 73 (V): N 117.500 117.500 117.019 0.481 RESID 73 (V): HA 4.520 4.520 4.398 0.122 RESID 73 (V): C 174.100 174.100 174.733 -0.633 RESID 73 (V): CA 60.010 60.010 60.183 -0.173 RESID 73 (V): CB 33.330 33.330 34.204 -0.874 RESID 73 (V): H 7.410 7.410 7.440 -0.030 RESID 74 (D): N 124.500 124.500 122.736 1.764 RESID 74 (D): HA 4.910 4.910 4.845 0.065 RESID 74 (D): C 174.000 174.000 175.371 -1.371 RESID 74 (D): CA 53.450 53.450 53.805 -0.355 RESID 74 (D): CB 43.350 43.350 42.115 1.235 RESID 74 (D): H 8.290 8.290 8.576 -0.286 RESID 75 (V): N 122.400 122.400 124.162 -1.762 RESID 75 (V): HA 4.690 4.690 4.389 0.301 RESID 75 (V): C 174.600 174.600 175.222 -0.622 RESID 75 (V): CA 61.200 61.200 61.740 -0.541 RESID 75 (V): CB 33.330 33.330 32.832 0.498 RESID 75 (V): H 7.780 7.780 8.417 -0.637 RESID 76 (L): N 130.300 130.300 128.553 1.747 RESID 76 (L): HA 4.720 4.720 4.715 0.005 RESID 76 (L): C 174.400 174.400 176.098 -1.698 RESID 76 (L): CA 53.630 53.630 54.104 -0.474 RESID 76 (L): CB 44.960 44.960 44.444 0.516 RESID 76 (L): H 9.200 9.200 8.377 0.823 RESID 77 (E): N 118.600 118.600 120.785 -2.185 RESID 77 (E): HA 5.320 5.320 4.640 0.680 RESID 77 (E): C 174.900 174.900 174.983 -0.083 RESID 77 (E): CA 54.090 54.090 55.778 -1.688 RESID 77 (E): CB 34.200 34.200 31.642 2.558 RESID 77 (E): H 8.010 8.010 8.479 -0.469 RESID 78 (A): N 124.500 124.500 125.066 -0.566 RESID 78 (A): HA 4.640 4.640 4.559 0.081 RESID 78 (A): C 175.500 175.500 176.642 -1.142 RESID 78 (A): CA 50.680 50.680 51.408 -0.728 RESID 78 (A): CB 20.810 20.810 20.258 0.552 RESID 78 (A): H 8.800 8.800 8.197 0.603 RESID 79 (K): HA 4.480 4.480 4.361 0.119 RESID 79 (K): C 174.700 174.700 175.585 -0.885 RESID 79 (K): CA 56.100 56.100 56.373 -0.273 RESID 79 (K): CB 30.940 30.940 32.548 -1.608 RESID 80 (I): N 127.300 127.300 124.092 3.208 RESID 80 (I): HA 4.080 4.080 4.245 -0.165 RESID 80 (I): C 172.700 172.700 175.058 -2.358 RESID 80 (I): CA 59.940 59.940 60.376 -0.436 RESID 80 (I): CB 40.930 40.930 38.730 2.200 RESID 80 (I): H 7.380 7.380 8.541 -1.161 RESID 81 (K): HA 4.280 4.280 4.551 -0.271 RESID 81 (K): CA 56.120 56.120 55.824 0.296 RESID 81 (K): CB 32.750 32.750 33.044 -0.294 RESID 82 (G): N 113.000 113.000 112.254 0.746 RESID 82 (G): C 174.600 174.600 174.121 0.479 RESID 82 (G): CA 46.870 46.870 44.639 2.231 RESID 82 (G): H 8.210 8.210 8.738 -0.528 RESID 83 (I): N 121.200 121.200 119.058 2.142 RESID 83 (I): HA 3.340 3.340 3.865 -0.525 RESID 83 (I): C 175.000 175.000 176.330 -1.330 RESID 83 (I): CA 64.710 64.710 62.159 2.551 RESID 83 (I): CB 37.490 37.490 37.993 -0.503 RESID 83 (I): H 8.350 8.350 8.108 0.242 RESID 84 (K): N 129.400 129.400 128.418 0.982 RESID 84 (K): HA 4.490 4.490 4.392 0.098 RESID 84 (K): C 175.000 175.000 176.228 -1.228 RESID 84 (K): CA 56.070 56.070 56.884 -0.814 RESID 84 (K): CB 34.490 34.490 34.322 0.169 RESID 84 (K): H 9.160 9.160 8.620 0.540 RESID 85 (D): N 117.500 117.500 117.695 -0.195 RESID 85 (D): HA 4.780 4.780 4.892 -0.112 RESID 85 (D): C 173.200 173.200 173.738 -0.538 RESID 85 (D): CA 53.090 53.090 53.876 -0.785 RESID 85 (D): CB 44.490 44.490 45.263 -0.773 RESID 85 (D): H 7.990 7.990 7.917 0.073 RESID 86 (V): N 119.400 119.400 121.749 -2.349 RESID 86 (V): HA 5.170 5.170 4.511 0.659 RESID 86 (V): C 172.500 172.500 175.116 -2.616 RESID 86 (V): CA 59.750 59.750 60.986 -1.236 RESID 86 (V): CB 35.160 35.160 34.056 1.105 RESID 86 (V): H 8.210 8.210 8.459 -0.249 RESID 87 (I): N 127.100 127.100 128.321 -1.221 RESID 87 (I): HA 4.210 4.210 4.451 -0.241 RESID 87 (I): C 173.600 173.600 174.365 -0.765 RESID 87 (I): CA 60.470 60.470 60.484 -0.014 RESID 87 (I): CB 41.490 41.490 40.244 1.246 RESID 87 (I): H 9.190 9.190 8.617 0.573 RESID 88 (L): N 125.700 125.700 128.018 -2.318 RESID 88 (L): HA 5.040 5.040 4.726 0.314 RESID 88 (L): C 174.500 174.500 175.725 -1.225 RESID 88 (L): CA 52.940 52.940 54.049 -1.109 RESID 88 (L): CB 43.510 43.510 43.822 -0.312 RESID 88 (L): H 7.840 7.840 8.493 -0.653 RESID 89 (D): N 127.800 127.800 124.070 3.730 RESID 89 (D): HA 4.770 4.770 4.971 -0.201 RESID 89 (D): C 174.100 174.100 176.759 -2.659 RESID 89 (D): CA 52.620 52.620 52.122 0.498 RESID 89 (D): CB 44.070 44.070 44.677 -0.607 RESID 89 (D): H 8.280 8.280 8.674 -0.394 RESID 90 (E): N 122.400 122.400 122.920 -0.520 RESID 90 (E): HA 3.850 3.850 4.090 -0.240 RESID 90 (E): CA 58.830 58.830 59.340 -0.510 RESID 90 (E): CB 29.410 29.410 29.807 -0.397 RESID 90 (E): H 8.980 8.980 8.736 0.244 RESID 91 (N): HA 4.280 4.280 4.808 -0.528 RESID 91 (N): C 173.600 173.600 173.811 -0.211 RESID 91 (N): CA 54.160 54.160 52.215 1.945 RESID 91 (N): CB 39.900 39.900 39.373 0.527 RESID 92 (L): N 117.400 117.400 120.700 -3.300 RESID 92 (L): HA 5.030 5.030 4.658 0.372 RESID 92 (L): C 174.700 174.700 173.749 0.951 RESID 92 (L): CA 53.700 53.700 55.872 -2.172 RESID 92 (L): CB 47.250 47.250 46.007 1.243 RESID 92 (L): H 7.110 7.110 7.728 -0.618 RESID 93 (I): N 121.300 121.300 123.674 -2.374 RESID 93 (I): HA 4.450 4.450 4.544 -0.094 RESID 93 (I): C 174.000 174.000 174.055 -0.055 RESID 93 (I): CA 60.970 60.970 60.713 0.257 RESID 93 (I): CB 40.630 40.630 40.749 -0.119 RESID 93 (I): H 8.450 8.450 8.368 0.082 RESID 94 (V): N 128.000 128.000 127.587 0.413 RESID 94 (V): HA 4.840 4.840 5.059 -0.219 RESID 94 (V): C 174.000 174.000 174.597 -0.597 RESID 94 (V): CA 61.100 61.100 60.436 0.664 RESID 94 (V): CB 32.120 32.120 34.197 -2.077 RESID 94 (V): H 8.970 8.970 8.411 0.559 RESID 95 (V): N 127.700 127.700 127.716 -0.016 RESID 95 (V): HA 4.670 4.670 4.524 0.146 RESID 95 (V): C 173.300 173.300 174.627 -1.327 RESID 95 (V): CA 60.840 60.840 61.455 -0.615 RESID 95 (V): CB 34.240 34.240 34.800 -0.560 RESID 95 (V): H 9.420 9.420 8.604 0.816 RESID 96 (I): N 126.000 126.000 127.620 -1.620 RESID 96 (I): HA 5.220 5.220 5.020 0.200 RESID 96 (I): C 177.100 177.100 175.668 1.432 RESID 96 (I): CA 59.570 59.570 59.636 -0.066 RESID 96 (I): CB 40.750 40.750 40.404 0.346 RESID 96 (I): H 8.460 8.460 8.801 -0.341 RESID 97 (T): N 118.100 118.100 118.690 -0.590 RESID 97 (T): HA 5.250 5.250 4.829 0.421 RESID 97 (T): C 176.300 176.300 175.756 0.544 RESID 97 (T): CA 59.650 59.650 59.659 -0.009 RESID 97 (T): CB 71.890 71.890 71.174 0.716 RESID 97 (T): H 9.050 9.050 8.478 0.572 RESID 98 (E): N 120.100 120.100 122.926 -2.826 RESID 98 (E): HA 4.120 4.120 3.984 0.136 RESID 98 (E): C 176.200 176.200 178.106 -1.906 RESID 98 (E): CA 57.890 57.890 59.625 -1.735 RESID 98 (E): CB 29.530 29.530 29.691 -0.161 RESID 98 (E): H 9.220 9.220 8.303 0.917 RESID 99 (E): HA 4.150 4.150 4.313 -0.163 RESID 99 (E): C 174.200 174.200 175.781 -1.581 RESID 99 (E): CA 58.210 58.210 56.281 1.929 RESID 99 (E): CB 29.870 29.870 28.892 0.978 RESID 100 (N): N 113.200 113.200 114.319 -1.119 RESID 100 (N): HA 4.110 4.110 4.395 -0.285 RESID 100 (N): C 173.700 173.700 173.515 0.185 RESID 100 (N): CA 54.400 54.400 54.446 -0.046 RESID 100 (N): CB 35.860 35.860 36.285 -0.425 RESID 100 (N): H 8.020 8.020 8.141 -0.121 RESID 101 (E): N 115.500 115.500 118.477 -2.977 RESID 101 (E): HA 5.150 5.150 4.711 0.439 RESID 101 (E): C 174.900 174.900 174.560 0.340 RESID 101 (E): CA 55.050 55.050 55.097 -0.047 RESID 101 (E): CB 31.400 31.400 33.150 -1.750 RESID 101 (E): H 7.230 7.230 7.309 -0.079 RESID 102 (V): N 122.700 122.700 124.701 -2.001 RESID 102 (V): HA 4.920 4.920 4.679 0.241 RESID 102 (V): C 173.700 173.700 174.410 -0.710 RESID 102 (V): CA 60.920 60.920 61.265 -0.345 RESID 102 (V): CB 33.810 33.810 33.760 0.050 RESID 102 (V): H 8.710 8.710 8.834 -0.124 RESID 103 (L): N 127.300 127.300 128.008 -0.708 RESID 103 (L): HA 4.300 4.300 4.821 -0.521 RESID 103 (L): C 174.500 174.500 175.434 -0.934 RESID 103 (L): CA 53.820 53.820 53.513 0.307 RESID 103 (L): H 9.140 9.140 8.396 0.744 RESID 104 (I): N 122.200 122.200 121.492 0.708 RESID 104 (I): HA 4.740 4.740 4.746 -0.006 RESID 104 (I): C 173.600 173.600 174.552 -0.952 RESID 104 (I): CA 60.220 60.220 60.372 -0.152 RESID 104 (I): CB 39.150 39.150 39.773 -0.623 RESID 104 (I): H 8.470 8.470 8.145 0.325 RESID 105 (F): N 126.600 126.600 125.105 1.495 RESID 105 (F): HA 5.570 5.570 5.702 -0.132 RESID 105 (F): C 175.800 175.800 175.235 0.565 RESID 105 (F): CA 55.450 55.450 55.803 -0.353 RESID 105 (F): CB 43.670 43.670 42.579 1.091 RESID 105 (F): H 9.330 9.330 9.105 0.225 RESID 106 (N): N 116.000 116.000 118.720 -2.720 RESID 106 (N): HA 5.470 5.470 5.002 0.468 RESID 106 (N): C 176.700 176.700 176.948 -0.248 RESID 106 (N): CA 50.500 50.500 51.142 -0.642 RESID 106 (N): CB 38.600 38.600 39.553 -0.954 RESID 106 (N): H 7.710 7.710 8.268 -0.558 RESID 107 (Q): N 114.500 114.500 119.628 -5.128 RESID 107 (Q): HA 3.890 3.890 4.044 -0.154 RESID 107 (Q): C 173.700 173.700 176.059 -2.359 RESID 107 (Q): CA 57.510 57.510 58.811 -1.301 RESID 107 (Q): CB 27.090 27.090 28.419 -1.329 RESID 107 (Q): H 8.040 8.040 8.729 -0.689 RESID 108 (N): N 115.800 115.800 115.274 0.526 RESID 108 (N): HA 4.670 4.670 4.641 0.029 RESID 108 (N): C 173.600 173.600 174.939 -1.339 RESID 108 (N): CA 52.090 52.090 53.022 -0.932 RESID 108 (N): CB 38.860 38.860 38.453 0.407 RESID 108 (N): H 7.440 7.440 8.251 -0.811 RESID 109 (L): N 115.200 115.200 117.940 -2.740 RESID 109 (L): HA 3.530 3.530 3.799 -0.269 RESID 109 (L): C 174.700 174.700 175.294 -0.594 RESID 109 (L): CA 55.770 55.770 56.071 -0.301 RESID 109 (L): CB 38.700 38.700 39.072 -0.372 RESID 109 (L): H 8.220 8.220 7.711 0.509 RESID 110 (E): N 117.600 117.600 118.942 -1.342 RESID 110 (E): HA 4.420 4.420 4.673 -0.253 RESID 110 (E): C 175.800 175.800 176.006 -0.206 RESID 110 (E): CA 55.180 55.180 54.997 0.183 RESID 110 (E): CB 28.820 28.820 32.005 -3.185 RESID 110 (E): H 7.550 7.550 8.104 -0.554 RESID 111 (E): N 125.900 125.900 122.923 2.977 RESID 111 (E): HA 3.830 3.830 4.001 -0.171 RESID 111 (E): C 175.400 175.400 176.011 -0.611 RESID 111 (E): CA 56.640 56.640 57.648 -1.008 RESID 111 (E): CB 30.620 30.620 29.725 0.895 RESID 111 (E): H 8.350 8.350 8.939 -0.589 RESID 112 (L): N 128.000 128.000 126.363 1.637 RESID 112 (L): HA 4.270 4.270 4.474 -0.204 RESID 112 (L): C 176.100 176.100 176.581 -0.481 RESID 112 (L): CA 55.030 55.030 55.421 -0.391 RESID 112 (L): CB 42.770 42.770 43.995 -1.225 RESID 112 (L): H 9.110 9.110 8.178 0.932 RESID 113 (Y): N 116.300 116.300 119.794 -3.494 RESID 113 (Y): HA 4.330 4.330 4.675 -0.345 RESID 113 (Y): C 171.700 171.700 173.102 -1.402 RESID 113 (Y): CA 57.960 57.960 57.512 0.448 RESID 113 (Y): CB 41.720 41.720 41.961 -0.241 RESID 113 (Y): H 7.250 7.250 7.421 -0.171 RESID 114 (R): N 126.200 126.200 125.472 0.728 RESID 114 (R): HA 5.020 5.020 4.847 0.173 RESID 114 (R): C 173.500 173.500 174.786 -1.286 RESID 114 (R): CA 54.620 54.620 54.866 -0.246 RESID 114 (R): CB 33.450 33.450 32.901 0.549 RESID 114 (R): H 6.560 6.560 7.972 -1.412 RESID 115 (G): N 111.300 111.300 111.073 0.227 RESID 115 (G): C 178.100 178.100 171.391 6.709 RESID 115 (G): CA 44.410 44.410 44.360 0.050 RESID 115 (G): H 8.320 8.320 8.216 0.104 RESID 116 (K): HA 4.770 4.770 4.468 0.302 RESID 116 (K): C 174.400 174.400 174.554 -0.154 RESID 116 (K): CA 55.190 55.190 55.200 -0.010 RESID 116 (K): CB 34.340 34.340 34.999 -0.659 RESID 117 (F): N 125.800 125.800 124.330 1.470 RESID 117 (F): HA 4.550 4.550 4.865 -0.315 RESID 117 (F): C 174.000 174.000 176.252 -2.252 RESID 117 (F): CA 56.850 56.850 56.931 -0.081 RESID 117 (F): CB 41.160 41.160 40.724 0.436 RESID 117 (F): H 8.090 8.090 8.571 -0.481 RESID 119 (N): HA 4.660 4.660 4.815 -0.155 RESID 119 (N): C 173.500 173.500 174.516 -1.016 RESID 119 (N): CA 52.480 52.480 52.870 -0.390 RESID 119 (N): CB 38.190 38.190 38.552 -0.362 RESID 120 (L): N 120.200 120.200 122.339 -2.139 RESID 120 (L): HA 3.830 3.830 4.153 -0.323 RESID 120 (L): C 175.000 175.000 176.076 -1.076 RESID 120 (L): CA 56.270 56.270 56.354 -0.084 RESID 120 (L): CB 42.770 42.770 42.369 0.401 RESID 120 (L): H 6.900 6.900 7.712 -0.812 RESID 121 (N): N 124.200 124.200 125.359 -1.159 RESID 121 (N): HA 4.890 4.890 4.805 0.085 RESID 121 (N): C 174.300 174.300 175.311 -1.011 RESID 121 (N): CA 53.880 53.880 53.373 0.507 RESID 121 (N): CB 40.440 40.440 40.973 -0.533 RESID 121 (N): H 8.900 8.900 8.703 0.197 RESID 122 (K): N 115.100 115.100 119.052 -3.952 RESID 122 (K): HA 4.470 4.470 4.597 -0.127 RESID 122 (K): C 172.500 172.500 174.176 -1.676 RESID 122 (K): CA 55.700 55.700 55.441 0.259 RESID 122 (K): CB 35.660 35.660 36.610 -0.950 RESID 122 (K): H 7.410 7.410 7.909 -0.499 RESID 123 (V): N 121.500 121.500 121.330 0.170 RESID 123 (V): HA 4.820 4.820 4.442 0.378 RESID 123 (V): C 173.400 173.400 175.147 -1.747 RESID 123 (V): CA 60.690 60.690 61.301 -0.611 RESID 123 (V): CB 34.150 34.150 33.305 0.845 RESID 123 (V): H 7.730 7.730 8.403 -0.673 RESID 124 (L): N 126.600 126.600 129.301 -2.701 RESID 124 (L): HA 4.720 4.720 4.839 -0.119 RESID 124 (L): C 174.200 174.200 175.224 -1.024 RESID 124 (L): CA 53.380 53.380 54.093 -0.713 RESID 124 (L): CB 45.110 45.110 44.020 1.090 RESID 124 (L): H 9.060 9.060 8.464 0.596 RESID 125 (V): N 120.300 120.300 118.622 1.678 RESID 125 (V): HA 4.670 4.670 4.720 -0.050 RESID 125 (V): C 174.700 174.700 174.636 0.064 RESID 125 (V): CA 60.290 60.290 60.306 -0.016 RESID 125 (V): CB 34.250 34.250 34.406 -0.156 RESID 125 (V): H 8.030 8.030 8.333 -0.303 RESID 126 (R): N 127.100 127.100 123.595 3.505 RESID 126 (R): HA 4.470 4.470 5.030 -0.560 RESID 126 (R): C 174.400 174.400 175.097 -0.697 RESID 126 (R): CA 55.830 55.830 54.978 0.852 RESID 126 (R): CB 31.300 31.300 32.773 -1.473 RESID 126 (R): H 8.630 8.630 8.331 0.299 RESID 127 (N): HA 4.290 4.290 4.364 -0.074 RESID 127 (N): C 172.600 172.600 174.527 -1.927 RESID 127 (N): CA 56.060 56.060 54.624 1.436 RESID 127 (N): CB 36.950 36.950 37.722 -0.772 RESID 128 (D): N 117.600 117.600 118.172 -0.572 RESID 128 (D): HA 4.450 4.450 4.509 -0.059 RESID 128 (D): C 174.000 174.000 175.093 -1.093 RESID 128 (D): CA 53.520 53.520 54.350 -0.830 RESID 128 (D): CB 39.810 39.810 40.219 -0.409 RESID 128 (D): H 8.560 8.560 8.513 0.047 RESID 129 (L): N 121.500 121.500 121.201 0.299 RESID 129 (L): HA 5.070 5.070 4.737 0.333 RESID 129 (L): C 174.800 174.800 174.039 0.761 RESID 129 (L): CA 53.800 53.800 54.593 -0.793 RESID 129 (L): CB 45.120 45.120 45.750 -0.630 RESID 129 (L): H 7.730 7.730 7.490 0.240 RESID 130 (V): N 120.600 120.600 125.008 -4.408 RESID 130 (V): HA 4.710 4.710 4.679 0.031 RESID 130 (V): C 173.500 173.500 173.038 0.462 RESID 130 (V): CA 60.520 60.520 60.246 0.274 RESID 130 (V): CB 33.750 33.750 35.806 -2.056 RESID 130 (V): H 8.410 8.410 8.051 0.359 RESID 131 (V): HA 4.600 4.600 4.838 -0.238 RESID 131 (V): CA 60.590 60.590 59.252 1.338 RESID 131 (V): CB 33.860 33.860 35.281 -1.421 RESID 132 (I): HA 4.300 4.300 4.360 -0.060 RESID 132 (I): C 174.900 174.900 174.244 0.656 RESID 132 (I): CA 60.480 60.480 60.224 0.256 RESID 132 (I): CB 40.050 40.050 40.366 -0.316 RESID 133 (I): N 126.200 126.200 126.549 -0.349 RESID 133 (I): HA 4.670 4.670 4.446 0.224 RESID 133 (I): C 174.200 174.200 174.121 0.079 RESID 133 (I): CA 59.930 59.930 58.571 1.359 RESID 133 (I): CB 39.120 39.120 38.097 1.023 RESID 133 (I): H 8.490 8.490 8.545 -0.055 RESID 134 (D): N 130.100 130.100 125.411 4.689 RESID 134 (D): HA 4.950 4.950 5.175 -0.225 RESID 134 (D): C 174.600 174.600 176.542 -1.942 RESID 134 (D): CA 52.390 52.390 52.281 0.109 RESID 134 (D): CB 43.370 43.370 44.026 -0.656 RESID 134 (D): H 8.360 8.360 8.221 0.139 RESID 135 (E): N 118.000 118.000 121.218 -3.218 RESID 135 (E): HA 4.210 4.210 3.925 0.285 RESID 135 (E): C 176.200 176.200 177.422 -1.222 RESID 135 (E): CA 58.750 58.750 59.140 -0.390 RESID 135 (E): CB 30.290 30.290 29.697 0.594 RESID 135 (E): H 7.840 7.840 8.506 -0.666 RESID 136 (Q): N 115.200 115.200 115.816 -0.616 RESID 136 (Q): HA 4.870 4.870 4.242 0.628 RESID 136 (Q): C 174.900 174.900 175.802 -0.902 RESID 136 (Q): CA 55.500 55.500 56.968 -1.468 RESID 136 (Q): CB 30.930 30.930 29.961 0.969 RESID 136 (Q): H 8.860 8.860 8.183 0.677 RESID 137 (K): N 118.100 118.100 114.817 3.283 RESID 137 (K): HA 4.910 4.910 4.487 0.423 RESID 137 (K): C 172.400 172.400 173.648 -1.248 RESID 137 (K): CA 55.900 55.900 55.303 0.597 RESID 137 (K): CB 35.540 35.540 34.752 0.788 RESID 137 (K): H 8.260 8.260 8.052 0.208 RESID 138 (L): N 123.500 123.500 121.590 1.910 RESID 138 (L): HA 4.860 4.860 4.770 0.090 RESID 138 (L): C 174.400 174.400 175.864 -1.464 RESID 138 (L): CA 53.510 53.510 53.771 -0.261 RESID 138 (L): CB 44.960 44.960 44.929 0.030 RESID 138 (L): H 8.410 8.410 8.420 -0.010 RESID 139 (T): N 123.600 123.600 122.886 0.714 RESID 139 (T): HA 4.830 4.830 4.660 0.170 RESID 139 (T): C 171.400 171.400 172.333 -0.933 RESID 139 (T): CA 62.240 62.240 61.557 0.683 RESID 139 (T): CB 70.120 70.120 70.107 0.013 RESID 139 (T): H 8.820 8.820 8.303 0.517 RESID 140 (L): N 130.500 130.500 128.979 1.521 RESID 140 (L): HA 5.030 5.030 4.570 0.460 RESID 140 (L): C 173.700 173.700 175.260 -1.560 RESID 140 (L): CA 53.380 53.380 54.374 -0.994 RESID 140 (L): CB 44.890 44.890 44.058 0.832 RESID 140 (L): H 9.250 9.250 8.640 0.610 RESID 141 (I): N 127.300 127.300 127.945 -0.645 RESID 141 (I): HA 4.660 4.660 4.358 0.302 RESID 141 (I): C 174.200 174.200 174.275 -0.075 RESID 141 (I): CA 59.510 59.510 60.538 -1.028 RESID 141 (I): CB 38.850 38.850 40.384 -1.534 RESID 141 (I): H 9.140 9.140 8.531 0.609 RESID 142 (R): N 126.500 126.500 126.927 -0.427 RESID 142 (R): HA 4.880 4.880 4.609 0.271 RESID 142 (R): C 175.100 175.100 175.623 -0.523 RESID 142 (R): CA 54.540 54.540 55.313 -0.773 RESID 142 (R): CB 31.500 31.500 32.176 -0.676 RESID 142 (R): H 8.550 8.550 8.688 -0.138 N HA C CA CB H RESID -1 (V): -3.209 -0.178 -0.066 0.108 -0.614 -0.312 RESID 0 (I): -0.543 -0.371 0.325 0.296 -0.629 0.001 RESID 1 (M): 1.758 -0.315 -0.759 -0.568 -0.861 -0.002 RESID 2 (S): -1.432 -0.112 0.749 0.097 -1.346 -0.517 RESID 3 (E): 0.877 -0.189 -1.199 -0.291 -0.557 0.787 RESID 4 (L): -0.082 -0.165 -0.491 -0.882 -0.117 0.385 RESID 5 (K): -1.635 0.369 0.347 -0.214 0.251 0.447 RESID 6 (L): -1.487 0.258 -0.604 -0.561 1.424 0.511 RESID 7 (K): 0.501 0.371 ----- -0.646 0.465 0.578 RESID 8 (P): ----- -0.556 ----- 0.152 -2.158 ----- RESID 9 (L): 0.576 -0.070 ----- 1.207 -1.318 0.577 RESID 10 (P): ----- 0.060 ----- 0.886 -0.918 ----- RESID 11 (K): -2.735 -0.225 -0.122 0.290 -0.395 -0.149 RESID 12 (V): -1.392 -0.018 -0.988 -1.389 0.200 -0.307 RESID 13 (E): 1.514 -0.120 0.029 -0.794 -0.207 -0.213 RESID 14 (L): -0.630 -0.020 ----- -0.559 -0.358 0.211 RESID 15 (P): ----- 0.136 ----- -0.623 -0.301 ----- RESID 16 (P): ----- 0.153 ----- -0.551 -0.081 ----- RESID 17 (D): 0.375 -0.110 0.159 -0.204 0.066 -0.159 RESID 18 (F): -2.631 0.043 0.144 -0.781 -0.179 0.093 RESID 19 (V): -1.443 -0.240 -1.527 -0.313 0.189 -0.171 RESID 20 (D): -0.688 -0.037 -0.673 -0.351 0.262 -0.072 RESID 21 (V): -0.327 -0.102 0.009 -0.277 0.331 -0.118 RESID 22 (I): -0.903 -0.264 -1.443 1.477 1.426 0.038 RESID 23 (R): -2.164 -0.523 -0.762 0.585 -0.016 0.112 RESID 24 (I): -1.103 -0.004 2.036 -0.500 0.159 -0.120 RESID 25 (K): 1.412 0.084 0.189 0.059 -0.538 0.252 RESID 26 (L): -1.616 0.059 -1.261 -1.873 0.498 0.042 RESID 27 (Q): 2.168 -0.283 0.403 0.964 -0.428 -0.395 RESID 28 (G): 0.021 ----- -0.302 0.410 ----- 0.260 RESID 29 (K): -0.329 -0.209 -0.129 0.459 -1.179 0.541 RESID 30 (T): -0.100 0.230 0.952 0.538 -0.626 0.123 RESID 31 (V): 0.509 -0.072 -0.578 -0.156 0.597 0.252 RESID 32 (R): -0.332 -0.064 0.713 -0.754 -0.309 -0.437 RESID 33 (T): -0.180 -0.501 -0.508 0.538 0.781 -0.161 RESID 34 (G): 1.758 ----- -0.050 0.127 ----- 0.609 RESID 35 (D): -1.178 -0.193 -0.555 0.262 -0.259 0.230 RESID 36 (V): -1.208 0.166 0.458 0.280 -1.098 -0.054 RESID 37 (I): -3.368 0.093 -0.620 -1.531 0.245 0.485 RESID 38 (G): -0.578 ----- -0.828 0.196 ----- 0.199 RESID 39 (I): -0.702 -0.147 -0.954 -0.925 -0.694 0.420 RESID 40 (S): -0.843 0.088 0.053 -0.311 -0.579 -0.174 RESID 41 (I): 0.008 -0.159 -0.368 0.489 1.535 0.444 RESID 42 (L): -1.480 -0.051 0.326 0.266 -0.967 0.344 RESID 43 (G): -0.291 ----- -0.378 0.235 ----- -0.002 RESID 44 (K): -1.310 0.060 -0.622 -0.564 0.473 0.157 RESID 45 (E): -2.501 -0.112 0.248 0.284 -0.629 -0.231 RESID 46 (V): 1.802 -0.296 0.899 1.456 -0.954 0.340 RESID 47 (K): -3.555 0.323 -0.112 -0.284 1.157 -0.535 RESID 48 (F): -5.802 0.038 -0.847 -1.141 1.059 0.408 RESID 49 (K): -1.461 0.016 0.709 -0.735 -0.938 0.598 RESID 50 (V): -0.050 0.120 -0.867 -1.467 -1.401 1.176 RESID 51 (V): 2.384 -0.238 0.719 -0.312 0.033 -0.169 RESID 52 (Q): 1.963 -0.340 -1.117 1.661 1.036 -0.146 RESID 53 (A): 8.590 -0.259 -1.098 -0.352 -2.521 0.001 RESID 54 (Y): 0.316 -0.453 ----- -1.564 -0.888 0.234 RESID 55 (P): ----- -0.105 ----- 1.297 1.270 ----- RESID 56 (S): -9.654 -0.021 ----- -2.434 0.294 -0.728 RESID 57 (P): ----- 0.452 ----- 0.059 2.645 ----- RESID 58 (L): -1.125 -0.245 -0.279 -0.367 -1.917 0.551 RESID 59 (R): -0.818 0.435 0.240 -1.124 -0.643 -0.420 RESID 60 (V): -0.193 -0.590 0.525 2.467 -1.433 0.246 RESID 61 (E): 0.237 0.294 0.444 -0.414 0.121 0.856 RESID 62 (D): -0.187 -0.151 0.308 0.321 -0.320 -0.114 RESID 63 (R): -2.845 -0.070 -0.020 -0.779 0.187 -0.346 RESID 64 (T): 2.837 -0.430 -0.366 1.218 -0.805 0.085 RESID 65 (K): 4.163 -0.206 -0.714 0.195 -0.311 0.155 RESID 66 (I): 2.454 0.043 -1.478 -0.342 -1.842 -0.176 RESID 67 (T): 0.469 -0.292 0.111 -0.753 0.239 0.428 RESID 68 (L): -0.862 0.086 0.700 -0.498 -0.954 0.187 RESID 69 (V): -2.878 -0.152 ----- -0.259 0.937 0.200 RESID 70 (T): -4.590 -0.151 ----- 0.678 -0.464 -0.210 RESID 72 (P): ----- -0.494 ----- 0.868 1.575 ----- RESID 73 (V): 0.481 0.122 -0.633 -0.173 -0.874 -0.030 RESID 74 (D): 1.764 0.065 -1.371 -0.355 1.235 -0.286 RESID 75 (V): -1.762 0.301 -0.622 -0.541 0.498 -0.637 RESID 76 (L): 1.747 0.005 -1.698 -0.474 0.516 0.823 RESID 77 (E): -2.185 0.680 -0.083 -1.688 2.558 -0.469 RESID 78 (A): -0.566 0.081 -1.142 -0.728 0.552 0.603 RESID 79 (K): ----- 0.119 -0.885 -0.273 -1.608 ----- RESID 80 (I): 3.208 -0.165 -2.358 -0.436 2.200 -1.161 RESID 81 (K): ----- -0.271 ----- 0.296 -0.294 ----- RESID 82 (G): 0.746 ----- 0.479 2.231 ----- -0.528 RESID 83 (I): 2.142 -0.525 -1.330 2.551 -0.503 0.242 RESID 84 (K): 0.982 0.098 -1.228 -0.814 0.169 0.540 RESID 85 (D): -0.195 -0.112 -0.538 -0.785 -0.773 0.073 RESID 86 (V): -2.349 0.659 -2.616 -1.236 1.105 -0.249 RESID 87 (I): -1.221 -0.241 -0.765 -0.014 1.246 0.573 RESID 88 (L): -2.318 0.314 -1.225 -1.109 -0.312 -0.653 RESID 89 (D): 3.730 -0.201 -2.659 0.498 -0.607 -0.394 RESID 90 (E): -0.520 -0.240 ----- -0.510 -0.397 0.244 RESID 91 (N): ----- -0.528 -0.211 1.945 0.527 ----- RESID 92 (L): -3.300 0.372 0.951 -2.172 1.243 -0.618 RESID 93 (I): -2.374 -0.094 -0.055 0.257 -0.119 0.082 RESID 94 (V): 0.413 -0.219 -0.597 0.664 -2.077 0.559 RESID 95 (V): -0.016 0.146 -1.327 -0.615 -0.560 0.816 RESID 96 (I): -1.620 0.200 1.432 -0.066 0.346 -0.341 RESID 97 (T): -0.590 0.421 0.544 -0.009 0.716 0.572 RESID 98 (E): -2.826 0.136 -1.906 -1.735 -0.161 0.917 RESID 99 (E): ----- -0.163 -1.581 1.929 0.978 ----- RESID 100 (N): -1.119 -0.285 0.185 -0.046 -0.425 -0.121 RESID 101 (E): -2.977 0.439 0.340 -0.047 -1.750 -0.079 RESID 102 (V): -2.001 0.241 -0.710 -0.345 0.050 -0.124 RESID 103 (L): -0.708 -0.521 -0.934 0.307 ----- 0.744 RESID 104 (I): 0.708 -0.006 -0.952 -0.152 -0.623 0.325 RESID 105 (F): 1.495 -0.132 0.565 -0.353 1.091 0.225 RESID 106 (N): -2.720 0.468 -0.248 -0.642 -0.954 -0.558 RESID 107 (Q): -5.128 -0.154 -2.359 -1.301 -1.329 -0.689 RESID 108 (N): 0.526 0.029 -1.339 -0.932 0.407 -0.811 RESID 109 (L): -2.740 -0.269 -0.594 -0.301 -0.372 0.509 RESID 110 (E): -1.342 -0.253 -0.206 0.183 -3.185 -0.554 RESID 111 (E): 2.977 -0.171 -0.611 -1.008 0.895 -0.589 RESID 112 (L): 1.637 -0.204 -0.481 -0.391 -1.225 0.932 RESID 113 (Y): -3.494 -0.345 -1.402 0.448 -0.241 -0.171 RESID 114 (R): 0.728 0.173 -1.286 -0.246 0.549 -1.412 RESID 115 (G): 0.227 ----- 6.709 0.050 ----- 0.104 RESID 116 (K): ----- 0.302 -0.154 -0.010 -0.659 ----- RESID 117 (F): 1.470 -0.315 -2.252 -0.081 0.436 -0.481 RESID 119 (N): ----- -0.155 -1.016 -0.390 -0.362 ----- RESID 120 (L): -2.139 -0.323 -1.076 -0.084 0.401 -0.812 RESID 121 (N): -1.159 0.085 -1.011 0.507 -0.533 0.197 RESID 122 (K): -3.952 -0.127 -1.676 0.259 -0.950 -0.499 RESID 123 (V): 0.170 0.378 -1.747 -0.611 0.845 -0.673 RESID 124 (L): -2.701 -0.119 -1.024 -0.713 1.090 0.596 RESID 125 (V): 1.678 -0.050 0.064 -0.016 -0.156 -0.303 RESID 126 (R): 3.505 -0.560 -0.697 0.852 -1.473 0.299 RESID 127 (N): ----- -0.074 -1.927 1.436 -0.772 ----- RESID 128 (D): -0.572 -0.059 -1.093 -0.830 -0.409 0.047 RESID 129 (L): 0.299 0.333 0.761 -0.793 -0.630 0.240 RESID 130 (V): -4.408 0.031 0.462 0.274 -2.056 0.359 RESID 131 (V): ----- -0.238 ----- 1.338 -1.421 ----- RESID 132 (I): ----- -0.060 0.656 0.256 -0.316 ----- RESID 133 (I): -0.349 0.224 0.079 1.359 1.023 -0.055 RESID 134 (D): 4.689 -0.225 -1.942 0.109 -0.656 0.139 RESID 135 (E): -3.218 0.285 -1.222 -0.390 0.594 -0.666 RESID 136 (Q): -0.616 0.628 -0.902 -1.468 0.969 0.677 RESID 137 (K): 3.283 0.423 -1.248 0.597 0.788 0.208 RESID 138 (L): 1.910 0.090 -1.464 -0.261 0.030 -0.010 RESID 139 (T): 0.714 0.170 -0.933 0.683 0.013 0.517 RESID 140 (L): 1.521 0.460 -1.560 -0.994 0.832 0.610 RESID 141 (I): -0.645 0.302 -0.075 -1.028 -1.534 0.609 RESID 142 (R): -0.427 0.271 -0.523 -0.773 -0.676 -0.138 DATA CS_STAT_INFO N RMS: 2.308 ppm Count: 127 Average Difference: 0.453 +/- 2.272 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 150 Average Difference: 0.023 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 1.168 ppm Count: 125 Average Difference: 0.457 +/- 1.079 ppm DATA CS_STAT_INFO CA RMS: 0.877 ppm Count: 143 Average Difference: 0.115 +/- 0.873 ppm DATA CS_STAT_INFO CB RMS: 0.998 ppm Count: 135 Average Difference: 0.151 +/- 0.990 ppm DATA CS_STAT_INFO HN RMS: 0.463 ppm Count: 127 Average Difference: -0.052 +/- 0.462 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID -2 (G): N 110.000 110.000 110.687 -0.687 RESID -2 (G): CA 45.150 45.150 45.099 0.051 RESID -2 (G): H 8.390 8.390 8.222 0.168 RESID -1 (V): N 119.730 119.730 122.213 -2.483 RESID -1 (V): HA 4.040 4.040 4.264 -0.224 RESID -1 (V): C 175.880 175.880 175.301 0.579 RESID -1 (V): CA 62.110 62.110 61.692 0.418 RESID -1 (V): CB 32.760 32.760 35.418 -2.658 RESID -1 (V): H 7.870 7.870 8.214 -0.344 RESID 0 (I): N 125.570 125.570 125.062 0.508 RESID 0 (I): HA 4.090 4.090 4.493 -0.403 RESID 0 (I): C 175.850 175.850 175.786 0.064 RESID 0 (I): CA 60.800 60.800 60.707 0.093 RESID 0 (I): CB 38.470 38.470 38.808 -0.338 RESID 0 (I): H 8.230 8.230 8.303 -0.073 RESID 1 (M): N 125.930 125.930 123.682 2.248 RESID 1 (M): HA 4.540 4.540 4.963 -0.423 RESID 1 (M): C 174.830 174.830 175.354 -0.524 RESID 1 (M): CA 54.790 54.790 55.335 -0.545 RESID 1 (M): CB 32.640 32.640 33.611 -0.971 RESID 1 (M): H 8.370 8.370 8.457 -0.087 RESID 2 (S): N 116.400 116.400 115.586 0.814 RESID 2 (S): HA 5.030 5.030 5.073 -0.043 RESID 2 (S): C 174.330 174.330 173.280 1.050 RESID 2 (S): CA 57.320 57.320 57.304 0.016 RESID 2 (S): CB 64.790 64.790 66.286 -1.496 RESID 2 (S): H 7.990 7.990 8.316 -0.326 RESID 3 (E): N 123.670 123.670 124.871 -1.201 RESID 3 (E): HA 5.250 5.250 5.469 -0.219 RESID 3 (E): C 172.980 172.980 173.784 -0.804 RESID 3 (E): CA 55.390 55.390 55.504 -0.114 RESID 3 (E): CB 33.910 33.910 34.492 -0.582 RESID 3 (E): H 9.430 9.430 8.666 0.764 RESID 4 (L): N 125.350 125.350 126.621 -1.271 RESID 4 (L): HA 4.870 4.870 5.053 -0.183 RESID 4 (L): C 174.000 174.000 174.465 -0.465 RESID 4 (L): CA 53.020 53.020 53.872 -0.852 RESID 4 (L): CB 46.040 46.040 46.236 -0.196 RESID 4 (L): H 8.930 8.930 8.472 0.458 RESID 5 (K): N 124.640 124.640 126.145 -1.505 RESID 5 (K): HA 5.360 5.360 4.968 0.392 RESID 5 (K): C 175.660 175.660 175.345 0.315 RESID 5 (K): CA 54.940 54.940 55.199 -0.259 RESID 5 (K): CB 34.280 34.280 33.879 0.401 RESID 5 (K): H 8.840 8.840 8.412 0.428 RESID 6 (L): N 123.460 123.460 124.970 -1.510 RESID 6 (L): HA 5.430 5.430 5.165 0.265 RESID 6 (L): C 174.630 174.630 175.268 -0.638 RESID 6 (L): CA 52.900 52.900 53.431 -0.531 RESID 6 (L): CB 46.910 46.910 45.460 1.450 RESID 6 (L): H 8.820 8.820 8.303 0.517 RESID 7 (K): N 122.230 122.230 121.268 0.962 RESID 7 (K): HA 5.490 5.490 4.976 0.514 RESID 7 (K): CA 52.270 52.270 53.075 -0.805 RESID 7 (K): CB 37.500 37.500 36.993 0.507 RESID 7 (K): H 9.110 9.110 8.447 0.663 RESID 8 (P): HA 4.100 4.100 4.576 -0.476 RESID 8 (P): CA 62.440 62.440 62.315 0.125 RESID 8 (P): CB 30.640 30.640 32.887 -2.247 RESID 9 (L): N 123.250 123.250 122.554 0.696 RESID 9 (L): HA 4.320 4.320 4.507 -0.187 RESID 9 (L): CA 57.680 57.680 56.795 0.885 RESID 9 (L): CB 38.760 38.760 40.312 -1.552 RESID 9 (L): H 8.490 8.490 7.995 0.495 RESID 10 (P): HA 4.530 4.530 4.426 0.104 RESID 10 (P): CA 62.880 62.880 62.026 0.855 RESID 10 (P): CB 31.420 31.420 32.136 -0.716 RESID 11 (K): N 119.160 119.160 121.463 -2.303 RESID 11 (K): HA 4.110 4.110 4.217 -0.107 RESID 11 (K): C 175.680 175.680 175.757 -0.077 RESID 11 (K): CA 56.210 56.210 56.098 0.112 RESID 11 (K): CB 30.660 30.660 31.866 -1.206 RESID 11 (K): H 8.180 8.180 8.308 -0.128 RESID 12 (V): N 121.820 121.820 123.410 -1.590 RESID 12 (V): HA 4.280 4.280 4.318 -0.038 RESID 12 (V): C 173.690 173.690 174.774 -1.084 RESID 12 (V): CA 59.830 59.830 60.923 -1.093 RESID 12 (V): CB 34.550 34.550 34.577 -0.027 RESID 12 (V): H 7.530 7.530 8.018 -0.488 RESID 13 (E): N 125.610 125.610 124.789 0.821 RESID 13 (E): HA 4.330 4.330 4.421 -0.091 RESID 13 (E): C 175.390 175.390 175.421 -0.031 RESID 13 (E): CA 55.220 55.220 56.134 -0.914 RESID 13 (E): CB 29.970 29.970 30.240 -0.270 RESID 13 (E): H 8.270 8.270 8.514 -0.244 RESID 14 (L): N 125.880 125.880 127.012 -1.132 RESID 14 (L): HA 4.520 4.520 4.515 0.005 RESID 14 (L): CA 51.660 51.660 52.033 -0.373 RESID 14 (L): CB 41.750 41.750 41.928 -0.178 RESID 14 (L): H 8.480 8.480 8.326 0.154 RESID 15 (P): HA 4.760 4.760 4.623 0.137 RESID 15 (P): CA 61.330 61.330 61.950 -0.620 RESID 15 (P): CB 31.060 31.060 31.380 -0.320 RESID 16 (P): HA 4.390 4.390 4.267 0.123 RESID 16 (P): CA 64.550 64.550 65.006 -0.456 RESID 16 (P): CB 31.770 31.770 31.860 -0.090 RESID 17 (D): N 115.820 115.820 116.247 -0.427 RESID 17 (D): HA 4.620 4.620 4.617 0.003 RESID 17 (D): C 177.100 177.100 177.274 -0.174 RESID 17 (D): CA 53.890 53.890 54.233 -0.343 RESID 17 (D): CB 39.120 39.120 39.465 -0.346 RESID 17 (D): H 8.560 8.560 8.709 -0.149 RESID 18 (F): N 119.610 119.610 122.068 -2.458 RESID 18 (F): HA 4.180 4.180 4.123 0.057 RESID 18 (F): C 176.740 176.740 176.631 0.109 RESID 18 (F): CA 61.020 61.020 62.126 -1.106 RESID 18 (F): CB 39.230 39.230 39.358 -0.129 RESID 18 (F): H 7.940 7.940 7.804 0.136 RESID 19 (V): N 116.370 116.370 118.275 -1.905 RESID 19 (V): HA 3.350 3.350 3.623 -0.273 RESID 19 (V): C 176.400 176.400 177.816 -1.416 RESID 19 (V): CA 66.510 66.510 67.344 -0.834 RESID 19 (V): CB 31.020 31.020 31.393 -0.373 RESID 19 (V): H 8.010 8.010 8.250 -0.240 RESID 20 (D): N 119.190 119.190 119.354 -0.164 RESID 20 (D): HA 4.310 4.310 4.357 -0.047 RESID 20 (D): C 178.360 178.360 178.636 -0.276 RESID 20 (D): CA 57.110 57.110 57.602 -0.492 RESID 20 (D): CB 40.450 40.450 40.588 -0.138 RESID 20 (D): H 7.420 7.420 7.522 -0.102 RESID 21 (V): N 119.830 119.830 120.246 -0.416 RESID 21 (V): HA 3.510 3.510 3.599 -0.089 RESID 21 (V): C 178.100 178.100 178.113 -0.013 RESID 21 (V): CA 65.570 65.570 66.216 -0.646 RESID 21 (V): CB 31.410 31.410 31.522 -0.112 RESID 21 (V): H 7.190 7.190 7.479 -0.289 RESID 22 (I): N 118.490 118.490 119.134 -0.644 RESID 22 (I): HA 3.170 3.170 3.444 -0.274 RESID 22 (I): C 176.660 176.660 178.069 -1.409 RESID 22 (I): CA 65.220 65.220 63.736 1.484 RESID 22 (I): CB 37.500 37.500 36.212 1.288 RESID 22 (I): H 7.660 7.660 7.465 0.195 RESID 23 (R): N 118.260 118.260 120.390 -2.130 RESID 23 (R): HA 3.380 3.380 3.922 -0.542 RESID 23 (R): C 178.060 178.060 178.867 -0.807 RESID 23 (R): CA 60.570 60.570 59.977 0.593 RESID 23 (R): CB 30.070 30.070 30.114 -0.044 RESID 23 (R): H 7.830 7.830 7.807 0.023 RESID 24 (I): N 116.750 116.750 119.075 -2.325 RESID 24 (I): HA 3.720 3.720 3.761 -0.041 RESID 24 (I): C 179.090 179.090 178.082 1.008 RESID 24 (I): CA 64.060 64.060 64.558 -0.498 RESID 24 (I): CB 38.030 38.030 37.851 0.179 RESID 24 (I): H 7.350 7.350 7.677 -0.327 RESID 25 (K): N 118.700 118.700 117.682 1.018 RESID 25 (K): HA 4.090 4.090 4.000 0.090 RESID 25 (K): C 178.560 178.560 178.124 0.436 RESID 25 (K): CA 57.650 57.650 58.951 -1.301 RESID 25 (K): CB 32.090 32.090 32.856 -0.766 RESID 25 (K): H 7.880 7.880 7.558 0.322 RESID 26 (L): N 116.380 116.380 117.312 -0.932 RESID 26 (L): HA 4.230 4.230 4.185 0.045 RESID 26 (L): C 175.880 175.880 177.129 -1.249 RESID 26 (L): CA 54.090 54.090 55.810 -1.720 RESID 26 (L): CB 43.310 43.310 42.846 0.464 RESID 26 (L): H 7.860 7.860 7.816 0.044 RESID 27 (Q): N 119.210 119.210 117.113 2.097 RESID 27 (Q): HA 3.530 3.530 3.826 -0.296 RESID 27 (Q): C 177.480 177.480 177.103 0.377 RESID 27 (Q): CA 58.370 58.370 57.376 0.994 RESID 27 (Q): CB 28.300 28.300 28.681 -0.381 RESID 27 (Q): H 7.190 7.190 7.576 -0.386 RESID 28 (G): N 113.490 113.490 113.400 0.090 RESID 28 (G): C 174.070 174.070 174.616 -0.546 RESID 28 (G): CA 45.280 45.280 45.043 0.237 RESID 28 (G): H 8.940 8.940 8.839 0.101 RESID 29 (K): N 122.060 122.060 122.948 -0.888 RESID 29 (K): HA 4.400 4.400 4.717 -0.317 RESID 29 (K): C 175.560 175.560 175.634 -0.074 RESID 29 (K): CA 55.660 55.660 54.521 1.139 RESID 29 (K): CB 32.870 32.870 33.748 -0.878 RESID 29 (K): H 8.350 8.350 7.873 0.477 RESID 30 (T): N 118.150 118.150 116.708 1.442 RESID 30 (T): HA 5.330 5.330 5.005 0.325 RESID 30 (T): C 174.860 174.860 174.051 0.809 RESID 30 (T): CA 62.040 62.040 61.635 0.405 RESID 30 (T): CB 69.420 69.420 70.191 -0.771 RESID 30 (T): H 8.410 8.410 8.322 0.088 RESID 31 (V): N 122.510 122.510 120.720 1.790 RESID 31 (V): HA 4.570 4.570 4.602 -0.032 RESID 31 (V): C 172.970 172.970 173.630 -0.660 RESID 31 (V): CA 59.450 59.450 59.610 -0.160 RESID 31 (V): CB 35.880 35.880 34.801 1.079 RESID 31 (V): H 9.140 9.140 8.964 0.176 RESID 32 (R): N 120.640 120.640 121.555 -0.915 RESID 32 (R): HA 4.750 4.750 4.762 -0.012 RESID 32 (R): C 175.650 175.650 175.235 0.415 RESID 32 (R): CA 53.650 53.650 54.410 -0.760 RESID 32 (R): CB 33.870 33.870 34.206 -0.336 RESID 32 (R): H 8.420 8.420 9.060 -0.640 RESID 33 (T): N 118.590 118.590 117.209 1.381 RESID 33 (T): HA 3.410 3.410 3.851 -0.441 RESID 33 (T): C 175.020 175.020 176.134 -1.114 RESID 33 (T): CA 65.660 65.660 65.032 0.628 RESID 33 (T): CB 69.400 69.400 68.727 0.673 RESID 33 (T): H 8.370 8.370 8.527 -0.157 RESID 34 (G): N 117.350 117.350 115.973 1.377 RESID 34 (G): C 174.350 174.350 174.422 -0.072 RESID 34 (G): CA 45.000 45.000 44.860 0.140 RESID 34 (G): H 9.090 9.090 8.646 0.444 RESID 35 (D): N 122.240 122.240 122.321 -0.081 RESID 35 (D): HA 4.470 4.470 4.687 -0.217 RESID 35 (D): C 174.570 174.570 175.363 -0.793 RESID 35 (D): CA 55.570 55.570 55.655 -0.085 RESID 35 (D): CB 41.680 41.680 41.728 -0.048 RESID 35 (D): H 8.010 8.010 7.749 0.261 RESID 36 (V): N 119.860 119.860 121.000 -1.140 RESID 36 (V): HA 4.950 4.950 4.836 0.114 RESID 36 (V): C 176.330 176.330 175.928 0.402 RESID 36 (V): CA 61.710 61.710 61.106 0.604 RESID 36 (V): CB 32.900 32.900 33.743 -0.843 RESID 36 (V): H 8.330 8.330 8.342 -0.012 RESID 37 (I): N 124.990 124.990 127.644 -2.654 RESID 37 (I): HA 4.630 4.630 4.513 0.117 RESID 37 (I): C 174.400 174.400 174.888 -0.488 RESID 37 (I): CA 58.990 58.990 60.520 -1.530 RESID 37 (I): CB 41.810 41.810 41.305 0.505 RESID 37 (I): H 9.160 9.160 8.682 0.478 RESID 38 (G): N 112.060 112.060 112.719 -0.659 RESID 38 (G): C 172.920 172.920 173.738 -0.818 RESID 38 (G): CA 44.580 44.580 44.369 0.211 RESID 38 (G): H 8.660 8.660 8.468 0.192 RESID 39 (I): N 123.220 123.220 124.391 -1.171 RESID 39 (I): HA 4.370 4.370 4.450 -0.080 RESID 39 (I): C 174.500 174.500 175.261 -0.761 RESID 39 (I): CA 59.550 59.550 60.539 -0.989 RESID 39 (I): CB 41.300 41.300 41.757 -0.457 RESID 39 (I): H 8.810 8.810 8.408 0.402 RESID 40 (S): N 121.430 121.430 121.474 -0.044 RESID 40 (S): HA 4.830 4.830 4.925 -0.095 RESID 40 (S): C 174.130 174.130 174.188 -0.058 RESID 40 (S): CA 57.770 57.770 57.706 0.064 RESID 40 (S): CB 63.040 63.040 63.765 -0.725 RESID 40 (S): H 8.540 8.540 8.737 -0.197 RESID 41 (I): N 127.060 127.060 128.635 -1.575 RESID 41 (I): HA 4.290 4.290 4.450 -0.160 RESID 41 (I): C 175.280 175.280 175.836 -0.556 RESID 41 (I): CA 60.250 60.250 59.542 0.708 RESID 41 (I): CB 39.840 39.840 38.432 1.408 RESID 41 (I): H 8.930 8.930 8.753 0.177 RESID 42 (L): N 126.770 126.770 127.566 -0.796 RESID 42 (L): HA 3.890 3.890 3.960 -0.070 RESID 42 (L): C 177.130 177.130 177.088 0.042 RESID 42 (L): CA 55.560 55.560 55.385 0.175 RESID 42 (L): CB 39.370 39.370 40.097 -0.727 RESID 42 (L): H 9.380 9.380 9.209 0.171 RESID 43 (G): N 103.820 103.820 104.782 -0.962 RESID 43 (G): C 173.690 173.690 173.962 -0.272 RESID 43 (G): CA 45.340 45.340 45.260 0.080 RESID 43 (G): H 8.310 8.310 8.812 -0.502 RESID 44 (K): N 121.160 121.160 120.400 0.760 RESID 44 (K): HA 4.560 4.560 4.596 -0.036 RESID 44 (K): C 174.550 174.550 175.028 -0.478 RESID 44 (K): CA 54.140 54.140 54.465 -0.325 RESID 44 (K): CB 34.620 34.620 34.663 -0.043 RESID 44 (K): H 7.730 7.730 7.651 0.079 RESID 45 (E): N 124.090 124.090 125.890 -1.800 RESID 45 (E): HA 4.280 4.280 4.476 -0.196 RESID 45 (E): C 175.730 175.730 175.614 0.116 RESID 45 (E): CA 56.730 56.730 56.329 0.401 RESID 45 (E): CB 30.070 30.070 30.546 -0.476 RESID 45 (E): H 8.490 8.490 8.685 -0.195 RESID 46 (V): N 129.960 129.960 127.862 2.098 RESID 46 (V): HA 4.030 4.030 4.346 -0.316 RESID 46 (V): C 174.610 174.610 173.740 0.870 RESID 46 (V): CA 61.680 61.680 59.806 1.873 RESID 46 (V): CB 33.880 33.880 34.488 -0.608 RESID 46 (V): H 8.920 8.920 8.528 0.392 RESID 47 (K): N 124.790 124.790 128.428 -3.638 RESID 47 (K): HA 5.120 5.120 4.815 0.305 RESID 47 (K): C 175.380 175.380 175.438 -0.058 RESID 47 (K): CA 55.200 55.200 55.358 -0.158 RESID 47 (K): CB 34.670 34.670 33.618 1.052 RESID 47 (K): H 7.860 7.860 8.449 -0.589 RESID 48 (F): N 118.270 118.270 124.010 -5.740 RESID 48 (F): HA 4.960 4.960 4.919 0.041 RESID 48 (F): C 173.950 173.950 174.780 -0.830 RESID 48 (F): CA 55.910 55.910 57.041 -1.131 RESID 48 (F): CB 42.950 42.950 41.831 1.119 RESID 48 (F): H 9.270 9.270 8.875 0.395 RESID 49 (K): N 121.960 121.960 123.357 -1.397 RESID 49 (K): HA 4.910 4.910 4.899 0.011 RESID 49 (K): C 176.230 176.230 175.477 0.753 RESID 49 (K): CA 53.910 53.910 54.452 -0.542 RESID 49 (K): CB 35.170 35.170 36.184 -1.014 RESID 49 (K): H 9.170 9.170 8.566 0.604 RESID 50 (V): N 127.140 127.140 127.602 -0.462 RESID 50 (V): HA 4.170 4.170 4.022 0.148 RESID 50 (V): C 175.500 175.500 175.976 -0.476 RESID 50 (V): CA 61.980 61.980 63.507 -1.527 RESID 50 (V): CB 29.490 29.490 31.262 -1.772 RESID 50 (V): H 9.400 9.400 8.202 1.198 RESID 51 (V): N 132.840 132.840 129.102 3.738 RESID 51 (V): HA 3.650 3.650 3.855 -0.205 RESID 51 (V): C 176.440 176.440 176.150 0.290 RESID 51 (V): CA 64.930 64.930 65.532 -0.602 RESID 51 (V): CB 32.130 32.130 32.220 -0.090 RESID 51 (V): H 8.390 8.390 8.312 0.078 RESID 52 (Q): N 114.500 114.500 114.991 -0.491 RESID 52 (Q): HA 4.270 4.270 4.514 -0.244 RESID 52 (Q): C 172.290 172.290 173.481 -1.191 RESID 52 (Q): CA 56.640 56.640 55.134 1.506 RESID 52 (Q): CB 32.630 32.630 33.608 -0.977 RESID 52 (Q): H 7.470 7.470 7.529 -0.059 RESID 53 (A): N 131.410 131.410 124.236 7.174 RESID 53 (A): HA 4.830 4.830 4.873 -0.043 RESID 53 (A): C 174.270 174.270 175.426 -1.156 RESID 53 (A): CA 50.800 50.800 50.776 0.024 RESID 53 (A): CB 20.100 20.100 22.118 -2.018 RESID 53 (A): H 8.200 8.200 8.356 -0.156 RESID 54 (Y): N 124.140 124.140 124.573 -0.433 RESID 54 (Y): HA 4.540 4.540 4.979 -0.439 RESID 54 (Y): CA 54.270 54.270 55.736 -1.466 RESID 54 (Y): CB 41.360 41.360 42.001 -0.641 RESID 54 (Y): H 8.860 8.860 8.603 0.257 RESID 55 (P): HA 4.120 4.120 4.249 -0.129 RESID 55 (P): CA 63.450 63.450 62.245 1.205 RESID 55 (P): CB 34.170 34.170 32.657 1.513 RESID 56 (S): N 106.200 106.200 115.155 -8.955 RESID 56 (S): HA 4.720 4.720 4.762 -0.042 RESID 56 (S): CA 54.250 54.250 56.203 -1.953 RESID 56 (S): CB 64.530 64.530 63.834 0.696 RESID 56 (S): H 7.380 7.380 8.173 -0.793 RESID 57 (P): HA 4.880 4.880 4.414 0.466 RESID 57 (P): CA 62.990 62.990 62.868 0.122 RESID 57 (P): CB 35.220 35.220 32.677 2.543 RESID 58 (L): N 120.480 120.480 121.695 -1.215 RESID 58 (L): HA 4.430 4.430 4.678 -0.248 RESID 58 (L): C 174.570 174.570 174.869 -0.299 RESID 58 (L): CA 53.900 53.900 54.276 -0.376 RESID 58 (L): CB 44.210 44.210 46.107 -1.897 RESID 58 (L): H 8.960 8.960 8.415 0.545 RESID 59 (R): N 125.180 125.180 125.934 -0.754 RESID 59 (R): HA 4.930 4.930 4.568 0.362 RESID 59 (R): C 175.460 175.460 175.440 0.020 RESID 59 (R): CA 54.040 54.040 54.928 -0.888 RESID 59 (R): CB 30.550 30.550 31.738 -1.188 RESID 59 (R): H 8.130 8.130 8.546 -0.416 RESID 60 (V): N 128.170 128.170 127.277 0.893 RESID 60 (V): HA 3.410 3.410 4.005 -0.595 RESID 60 (V): C 175.460 175.460 174.363 1.097 RESID 60 (V): CA 65.210 65.210 63.147 2.063 RESID 60 (V): CB 29.840 29.840 32.141 -2.301 RESID 60 (V): H 8.450 8.450 8.187 0.263 RESID 61 (E): N 127.670 127.670 127.033 0.637 RESID 61 (E): HA 4.870 4.870 4.570 0.300 RESID 61 (E): C 176.960 176.960 176.430 0.530 RESID 61 (E): CA 54.330 54.330 54.065 0.265 RESID 61 (E): CB 33.280 33.280 33.273 0.007 RESID 61 (E): H 8.620 8.620 8.068 0.552 RESID 62 (D): N 121.140 121.140 124.114 -2.974 RESID 62 (D): HA 4.150 4.150 4.320 -0.170 RESID 62 (D): C 177.460 177.460 176.598 0.862 RESID 62 (D): CA 57.620 57.620 57.125 0.495 RESID 62 (D): CB 40.360 40.360 40.766 -0.406 RESID 62 (D): H 8.700 8.700 8.847 -0.147 RESID 63 (R): N 112.890 112.890 115.418 -2.528 RESID 63 (R): HA 4.280 4.280 4.324 -0.044 RESID 63 (R): C 176.510 176.510 176.265 0.245 RESID 63 (R): CA 55.450 55.450 56.115 -0.665 RESID 63 (R): CB 29.990 29.990 29.970 0.020 RESID 63 (R): H 7.760 7.760 7.779 -0.019 RESID 64 (T): N 120.650 120.650 118.319 2.331 RESID 64 (T): HA 4.020 4.020 4.321 -0.301 RESID 64 (T): C 173.810 173.810 174.265 -0.455 RESID 64 (T): CA 64.060 64.060 63.382 0.678 RESID 64 (T): CB 69.350 69.350 69.787 -0.437 RESID 64 (T): H 7.700 7.700 7.681 0.019 RESID 65 (K): N 130.950 130.950 126.670 4.280 RESID 65 (K): HA 4.270 4.270 4.478 -0.208 RESID 65 (K): C 174.560 174.560 175.186 -0.626 RESID 65 (K): CA 56.280 56.280 56.040 0.240 RESID 65 (K): CB 33.120 33.120 33.487 -0.367 RESID 65 (K): H 8.520 8.520 8.327 0.193 RESID 66 (I): N 128.020 128.020 125.742 2.278 RESID 66 (I): HA 4.850 4.850 4.730 0.120 RESID 66 (I): C 174.650 174.650 175.959 -1.309 RESID 66 (I): CA 59.820 59.820 60.224 -0.404 RESID 66 (I): CB 38.280 38.280 39.871 -1.591 RESID 66 (I): H 8.430 8.430 8.568 -0.138 RESID 67 (T): N 123.870 123.870 122.996 0.874 RESID 67 (T): HA 4.470 4.470 4.753 -0.283 RESID 67 (T): C 172.760 172.760 172.607 0.153 RESID 67 (T): CA 60.740 60.740 61.148 -0.408 RESID 67 (T): CB 71.320 71.320 70.740 0.580 RESID 67 (T): H 8.870 8.870 8.440 0.430 RESID 68 (L): N 127.070 127.070 128.272 -1.202 RESID 68 (L): HA 5.140 5.140 4.977 0.163 RESID 68 (L): C 176.610 176.610 176.148 0.462 RESID 68 (L): CA 53.280 53.280 53.865 -0.585 RESID 68 (L): CB 42.600 42.600 43.503 -0.903 RESID 68 (L): H 8.820 8.820 8.638 0.182 RESID 69 (V): N 124.120 124.120 128.078 -3.958 RESID 69 (V): HA 4.260 4.260 4.258 0.002 RESID 69 (V): CA 61.350 61.350 61.820 -0.470 RESID 69 (V): CB 32.790 32.790 32.686 0.104 RESID 69 (V): H 8.800 8.800 8.442 0.358 RESID 70 (T): N 114.500 114.500 121.861 -7.361 RESID 70 (T): HA 4.410 4.410 4.394 0.016 RESID 70 (T): CA 60.800 60.800 61.590 -0.790 RESID 70 (T): CB 69.650 69.650 69.828 -0.178 RESID 70 (T): H 8.160 8.160 8.307 -0.147 RESID 72 (P): HA 3.930 3.930 4.558 -0.628 RESID 72 (P): CA 64.520 64.520 62.808 1.712 RESID 72 (P): CB 34.140 34.140 32.266 1.874 RESID 73 (V): N 117.500 117.500 118.445 -0.945 RESID 73 (V): HA 4.520 4.520 4.262 0.258 RESID 73 (V): C 174.100 174.100 175.838 -1.738 RESID 73 (V): CA 60.010 60.010 60.788 -0.778 RESID 73 (V): CB 33.330 33.330 32.755 0.575 RESID 73 (V): H 7.410 7.410 7.948 -0.538 RESID 74 (D): N 124.500 124.500 121.910 2.590 RESID 74 (D): HA 4.910 4.910 4.873 0.037 RESID 74 (D): C 174.000 174.000 175.556 -1.556 RESID 74 (D): CA 53.450 53.450 53.783 -0.334 RESID 74 (D): CB 43.350 43.350 41.504 1.846 RESID 74 (D): H 8.290 8.290 8.377 -0.087 RESID 75 (V): N 122.400 122.400 124.729 -2.329 RESID 75 (V): HA 4.690 4.690 4.337 0.353 RESID 75 (V): C 174.600 174.600 175.318 -0.718 RESID 75 (V): CA 61.200 61.200 61.651 -0.451 RESID 75 (V): CB 33.330 33.330 33.133 0.198 RESID 75 (V): H 7.780 7.780 8.411 -0.631 RESID 76 (L): N 130.300 130.300 128.419 1.881 RESID 76 (L): HA 4.720 4.720 4.611 0.109 RESID 76 (L): C 174.400 174.400 176.290 -1.890 RESID 76 (L): CA 53.630 53.630 54.423 -0.793 RESID 76 (L): CB 44.960 44.960 43.860 1.100 RESID 76 (L): H 9.200 9.200 8.452 0.748 RESID 77 (E): N 118.600 118.600 122.878 -4.278 RESID 77 (E): HA 5.320 5.320 4.565 0.755 RESID 77 (E): C 174.900 174.900 174.990 -0.090 RESID 77 (E): CA 54.090 54.090 55.793 -1.703 RESID 77 (E): CB 34.200 34.200 32.203 1.997 RESID 77 (E): H 8.010 8.010 8.546 -0.536 RESID 78 (A): N 124.500 124.500 125.155 -0.655 RESID 78 (A): HA 4.640 4.640 4.566 0.074 RESID 78 (A): C 175.500 175.500 176.988 -1.488 RESID 78 (A): CA 50.680 50.680 51.582 -0.902 RESID 78 (A): CB 20.810 20.810 20.324 0.486 RESID 78 (A): H 8.800 8.800 8.242 0.558 RESID 79 (K): HA 4.480 4.480 4.363 0.117 RESID 79 (K): C 174.700 174.700 175.651 -0.951 RESID 79 (K): CA 56.100 56.100 56.155 -0.055 RESID 79 (K): CB 30.940 30.940 32.341 -1.401 RESID 80 (I): N 127.300 127.300 125.148 2.152 RESID 80 (I): HA 4.080 4.080 4.277 -0.197 RESID 80 (I): C 172.700 172.700 174.750 -2.050 RESID 80 (I): CA 59.940 59.940 60.200 -0.260 RESID 80 (I): CB 40.930 40.930 38.695 2.235 RESID 80 (I): H 7.380 7.380 8.492 -1.112 RESID 81 (K): HA 4.280 4.280 4.597 -0.317 RESID 81 (K): CA 56.120 56.120 56.117 0.003 RESID 81 (K): CB 32.750 32.750 33.417 -0.667 RESID 82 (G): N 113.000 113.000 110.761 2.239 RESID 82 (G): C 174.600 174.600 173.724 0.876 RESID 82 (G): CA 46.870 46.870 44.621 2.249 RESID 82 (G): H 8.210 8.210 8.760 -0.550 RESID 83 (I): N 121.200 121.200 118.797 2.403 RESID 83 (I): HA 3.340 3.340 3.942 -0.602 RESID 83 (I): C 175.000 175.000 176.204 -1.204 RESID 83 (I): CA 64.710 64.710 61.624 3.086 RESID 83 (I): CB 37.490 37.490 38.235 -0.745 RESID 83 (I): H 8.350 8.350 7.897 0.453 RESID 84 (K): N 129.400 129.400 128.914 0.486 RESID 84 (K): HA 4.490 4.490 4.327 0.163 RESID 84 (K): C 175.000 175.000 176.390 -1.390 RESID 84 (K): CA 56.070 56.070 57.066 -0.996 RESID 84 (K): CB 34.490 34.490 34.100 0.390 RESID 84 (K): H 9.160 9.160 8.781 0.379 RESID 85 (D): N 117.500 117.500 117.043 0.457 RESID 85 (D): HA 4.780 4.780 4.869 -0.089 RESID 85 (D): C 173.200 173.200 173.731 -0.531 RESID 85 (D): CA 53.090 53.090 53.922 -0.832 RESID 85 (D): CB 44.490 44.490 45.178 -0.688 RESID 85 (D): H 7.990 7.990 7.909 0.081 RESID 86 (V): N 119.400 119.400 122.269 -2.869 RESID 86 (V): HA 5.170 5.170 4.523 0.647 RESID 86 (V): C 172.500 172.500 175.053 -2.553 RESID 86 (V): CA 59.750 59.750 60.846 -1.096 RESID 86 (V): CB 35.160 35.160 33.919 1.241 RESID 86 (V): H 8.210 8.210 8.416 -0.206 RESID 87 (I): N 127.100 127.100 128.060 -0.960 RESID 87 (I): HA 4.210 4.210 4.471 -0.261 RESID 87 (I): C 173.600 173.600 174.228 -0.628 RESID 87 (I): CA 60.470 60.470 59.312 1.158 RESID 87 (I): CB 41.490 41.490 39.065 2.425 RESID 87 (I): H 9.190 9.190 8.732 0.458 RESID 88 (L): N 125.700 125.700 127.419 -1.719 RESID 88 (L): HA 5.040 5.040 4.768 0.272 RESID 88 (L): C 174.500 174.500 175.984 -1.484 RESID 88 (L): CA 52.940 52.940 53.861 -0.922 RESID 88 (L): CB 43.510 43.510 44.684 -1.174 RESID 88 (L): H 7.840 7.840 8.506 -0.666 RESID 89 (D): N 127.800 127.800 122.632 5.168 RESID 89 (D): HA 4.770 4.770 5.064 -0.294 RESID 89 (D): C 174.100 174.100 176.995 -2.895 RESID 89 (D): CA 52.620 52.620 52.468 0.152 RESID 89 (D): CB 44.070 44.070 44.748 -0.678 RESID 89 (D): H 8.280 8.280 8.648 -0.368 RESID 90 (E): N 122.400 122.400 122.710 -0.310 RESID 90 (E): HA 3.850 3.850 4.055 -0.205 RESID 90 (E): CA 58.830 58.830 59.108 -0.278 RESID 90 (E): CB 29.410 29.410 29.453 -0.043 RESID 90 (E): H 8.980 8.980 8.716 0.264 RESID 91 (N): HA 4.280 4.280 4.830 -0.550 RESID 91 (N): C 173.600 173.600 173.353 0.247 RESID 91 (N): CA 54.160 54.160 52.889 1.271 RESID 91 (N): CB 39.900 39.900 39.715 0.186 RESID 92 (L): N 117.400 117.400 119.898 -2.498 RESID 92 (L): HA 5.030 5.030 4.746 0.284 RESID 92 (L): C 174.700 174.700 174.206 0.494 RESID 92 (L): CA 53.700 53.700 54.717 -1.017 RESID 92 (L): CB 47.250 47.250 46.854 0.396 RESID 92 (L): H 7.110 7.110 7.820 -0.710 RESID 93 (I): N 121.300 121.300 122.120 -0.820 RESID 93 (I): HA 4.450 4.450 4.523 -0.073 RESID 93 (I): C 174.000 174.000 174.264 -0.264 RESID 93 (I): CA 60.970 60.970 60.790 0.180 RESID 93 (I): CB 40.630 40.630 40.340 0.290 RESID 93 (I): H 8.450 8.450 8.494 -0.044 RESID 94 (V): N 128.000 128.000 128.218 -0.218 RESID 94 (V): HA 4.840 4.840 5.051 -0.211 RESID 94 (V): C 174.000 174.000 174.707 -0.707 RESID 94 (V): CA 61.100 61.100 60.194 0.906 RESID 94 (V): CB 32.120 32.120 33.700 -1.579 RESID 94 (V): H 8.970 8.970 8.561 0.409 RESID 95 (V): N 127.700 127.700 128.124 -0.424 RESID 95 (V): HA 4.670 4.670 4.500 0.170 RESID 95 (V): C 173.300 173.300 174.698 -1.398 RESID 95 (V): CA 60.840 60.840 61.548 -0.708 RESID 95 (V): CB 34.240 34.240 34.408 -0.168 RESID 95 (V): H 9.420 9.420 8.670 0.750 RESID 96 (I): N 126.000 126.000 127.508 -1.508 RESID 96 (I): HA 5.220 5.220 4.978 0.242 RESID 96 (I): C 177.100 177.100 175.671 1.429 RESID 96 (I): CA 59.570 59.570 59.854 -0.284 RESID 96 (I): CB 40.750 40.750 39.968 0.782 RESID 96 (I): H 8.460 8.460 8.662 -0.202 RESID 97 (T): N 118.100 118.100 118.108 -0.008 RESID 97 (T): HA 5.250 5.250 4.840 0.410 RESID 97 (T): C 176.300 176.300 176.164 0.136 RESID 97 (T): CA 59.650 59.650 59.950 -0.300 RESID 97 (T): CB 71.890 71.890 71.299 0.591 RESID 97 (T): H 9.050 9.050 8.491 0.559 RESID 98 (E): N 120.100 120.100 122.391 -2.291 RESID 98 (E): HA 4.120 4.120 3.960 0.160 RESID 98 (E): C 176.200 176.200 177.754 -1.554 RESID 98 (E): CA 57.890 57.890 59.560 -1.670 RESID 98 (E): CB 29.530 29.530 29.389 0.141 RESID 98 (E): H 9.220 9.220 8.298 0.922 RESID 99 (E): HA 4.150 4.150 4.262 -0.112 RESID 99 (E): C 174.200 174.200 175.637 -1.437 RESID 99 (E): CA 58.210 58.210 56.042 2.167 RESID 99 (E): CB 29.870 29.870 29.262 0.608 RESID 100 (N): N 113.200 113.200 115.172 -1.972 RESID 100 (N): HA 4.110 4.110 4.384 -0.274 RESID 100 (N): C 173.700 173.700 173.469 0.231 RESID 100 (N): CA 54.400 54.400 54.586 -0.186 RESID 100 (N): CB 35.860 35.860 36.463 -0.603 RESID 100 (N): H 8.020 8.020 8.023 -0.003 RESID 101 (E): N 115.500 115.500 117.986 -2.486 RESID 101 (E): HA 5.150 5.150 4.760 0.390 RESID 101 (E): C 174.900 174.900 174.335 0.565 RESID 101 (E): CA 55.050 55.050 55.029 0.021 RESID 101 (E): CB 31.400 31.400 33.261 -1.861 RESID 101 (E): H 7.230 7.230 7.388 -0.158 RESID 102 (V): N 122.700 122.700 124.025 -1.325 RESID 102 (V): HA 4.920 4.920 4.655 0.265 RESID 102 (V): C 173.700 173.700 174.322 -0.622 RESID 102 (V): CA 60.920 60.920 61.085 -0.165 RESID 102 (V): CB 33.810 33.810 33.196 0.614 RESID 102 (V): H 8.710 8.710 8.834 -0.124 RESID 103 (L): N 127.300 127.300 128.649 -1.349 RESID 103 (L): HA 4.300 4.300 4.770 -0.470 RESID 103 (L): C 174.500 174.500 175.401 -0.901 RESID 103 (L): CA 53.820 53.820 53.764 0.056 RESID 103 (L): H 9.140 9.140 8.442 0.698 RESID 104 (I): N 122.200 122.200 121.868 0.332 RESID 104 (I): HA 4.740 4.740 4.744 -0.004 RESID 104 (I): C 173.600 173.600 174.643 -1.043 RESID 104 (I): CA 60.220 60.220 60.364 -0.144 RESID 104 (I): CB 39.150 39.150 39.688 -0.538 RESID 104 (I): H 8.470 8.470 8.188 0.282 RESID 105 (F): N 126.600 126.600 125.414 1.186 RESID 105 (F): HA 5.570 5.570 5.636 -0.066 RESID 105 (F): C 175.800 175.800 175.297 0.503 RESID 105 (F): CA 55.450 55.450 55.896 -0.446 RESID 105 (F): CB 43.670 43.670 42.431 1.239 RESID 105 (F): H 9.330 9.330 9.096 0.234 RESID 106 (N): N 116.000 116.000 118.405 -2.405 RESID 106 (N): HA 5.470 5.470 5.036 0.434 RESID 106 (N): C 176.700 176.700 177.095 -0.395 RESID 106 (N): CA 50.500 50.500 51.265 -0.765 RESID 106 (N): CB 38.600 38.600 39.452 -0.852 RESID 106 (N): H 7.710 7.710 8.239 -0.529 RESID 107 (Q): N 114.500 114.500 119.473 -4.973 RESID 107 (Q): HA 3.890 3.890 4.025 -0.135 RESID 107 (Q): C 173.700 173.700 176.013 -2.313 RESID 107 (Q): CA 57.510 57.510 58.907 -1.397 RESID 107 (Q): CB 27.090 27.090 28.432 -1.342 RESID 107 (Q): H 8.040 8.040 8.813 -0.773 RESID 108 (N): N 115.800 115.800 115.831 -0.031 RESID 108 (N): HA 4.670 4.670 4.619 0.051 RESID 108 (N): C 173.600 173.600 175.164 -1.564 RESID 108 (N): CA 52.090 52.090 52.909 -0.819 RESID 108 (N): CB 38.860 38.860 38.223 0.637 RESID 108 (N): H 7.440 7.440 8.141 -0.701 RESID 109 (L): N 115.200 115.200 118.975 -3.775 RESID 109 (L): HA 3.530 3.530 3.839 -0.309 RESID 109 (L): C 174.700 174.700 175.052 -0.352 RESID 109 (L): CA 55.770 55.770 56.147 -0.377 RESID 109 (L): CB 38.700 38.700 40.335 -1.635 RESID 109 (L): H 8.220 8.220 7.664 0.556 RESID 110 (E): N 117.600 117.600 119.095 -1.495 RESID 110 (E): HA 4.420 4.420 4.746 -0.326 RESID 110 (E): C 175.800 175.800 175.747 0.053 RESID 110 (E): CA 55.180 55.180 54.864 0.316 RESID 110 (E): CB 28.820 28.820 31.473 -2.653 RESID 110 (E): H 7.550 7.550 8.273 -0.723 RESID 111 (E): N 125.900 125.900 124.436 1.464 RESID 111 (E): HA 3.830 3.830 4.098 -0.268 RESID 111 (E): C 175.400 175.400 176.053 -0.653 RESID 111 (E): CA 56.640 56.640 56.936 -0.296 RESID 111 (E): CB 30.620 30.620 29.839 0.781 RESID 111 (E): H 8.350 8.350 9.003 -0.653 RESID 112 (L): N 128.000 128.000 128.339 -0.339 RESID 112 (L): HA 4.270 4.270 4.433 -0.163 RESID 112 (L): C 176.100 176.100 176.541 -0.441 RESID 112 (L): CA 55.030 55.030 55.394 -0.364 RESID 112 (L): CB 42.770 42.770 43.944 -1.174 RESID 112 (L): H 9.110 9.110 8.331 0.779 RESID 113 (Y): N 116.300 116.300 119.475 -3.175 RESID 113 (Y): HA 4.330 4.330 4.654 -0.324 RESID 113 (Y): C 171.700 171.700 173.068 -1.368 RESID 113 (Y): CA 57.960 57.960 57.213 0.747 RESID 113 (Y): CB 41.720 41.720 42.099 -0.379 RESID 113 (Y): H 7.250 7.250 7.433 -0.183 RESID 114 (R): N 126.200 126.200 127.116 -0.916 RESID 114 (R): HA 5.020 5.020 4.795 0.225 RESID 114 (R): C 173.500 173.500 174.419 -0.919 RESID 114 (R): CA 54.620 54.620 54.779 -0.159 RESID 114 (R): CB 33.450 33.450 32.348 1.102 RESID 114 (R): H 6.560 6.560 8.027 -1.467 RESID 115 (G): N 111.300 111.300 112.677 -1.377 RESID 115 (G): C 178.100 178.100 171.257 6.843 RESID 115 (G): CA 44.410 44.410 44.581 -0.171 RESID 115 (G): H 8.320 8.320 8.278 0.042 RESID 116 (K): HA 4.770 4.770 4.495 0.275 RESID 116 (K): C 174.400 174.400 174.573 -0.173 RESID 116 (K): CA 55.190 55.190 55.187 0.003 RESID 116 (K): CB 34.340 34.340 35.455 -1.115 RESID 117 (F): N 125.800 125.800 123.374 2.426 RESID 117 (F): HA 4.550 4.550 4.849 -0.299 RESID 117 (F): C 174.000 174.000 176.398 -2.398 RESID 117 (F): CA 56.850 56.850 56.960 -0.110 RESID 117 (F): CB 41.160 41.160 40.651 0.509 RESID 117 (F): H 8.090 8.090 8.444 -0.354 RESID 119 (N): HA 4.660 4.660 4.841 -0.181 RESID 119 (N): C 173.500 173.500 174.048 -0.548 RESID 119 (N): CA 52.480 52.480 52.554 -0.074 RESID 119 (N): CB 38.190 38.190 38.586 -0.396 RESID 120 (L): N 120.200 120.200 122.228 -2.028 RESID 120 (L): HA 3.830 3.830 4.144 -0.314 RESID 120 (L): C 175.000 175.000 176.130 -1.130 RESID 120 (L): CA 56.270 56.270 56.246 0.024 RESID 120 (L): CB 42.770 42.770 42.208 0.562 RESID 120 (L): H 6.900 6.900 7.731 -0.831 RESID 121 (N): N 124.200 124.200 124.674 -0.474 RESID 121 (N): HA 4.890 4.890 4.935 -0.045 RESID 121 (N): C 174.300 174.300 174.725 -0.425 RESID 121 (N): CA 53.880 53.880 54.426 -0.546 RESID 121 (N): CB 40.440 40.440 40.019 0.421 RESID 121 (N): H 8.900 8.900 8.642 0.258 RESID 122 (K): N 115.100 115.100 119.501 -4.401 RESID 122 (K): HA 4.470 4.470 4.576 -0.106 RESID 122 (K): C 172.500 172.500 174.047 -1.547 RESID 122 (K): CA 55.700 55.700 55.583 0.117 RESID 122 (K): CB 35.660 35.660 36.593 -0.933 RESID 122 (K): H 7.410 7.410 7.796 -0.387 RESID 123 (V): N 121.500 121.500 120.850 0.650 RESID 123 (V): HA 4.820 4.820 4.439 0.381 RESID 123 (V): C 173.400 173.400 175.284 -1.884 RESID 123 (V): CA 60.690 60.690 61.078 -0.388 RESID 123 (V): CB 34.150 34.150 33.149 1.001 RESID 123 (V): H 7.730 7.730 8.387 -0.657 RESID 124 (L): N 126.600 126.600 129.328 -2.728 RESID 124 (L): HA 4.720 4.720 4.856 -0.136 RESID 124 (L): C 174.200 174.200 175.118 -0.918 RESID 124 (L): CA 53.380 53.380 54.324 -0.944 RESID 124 (L): CB 45.110 45.110 44.318 0.792 RESID 124 (L): H 9.060 9.060 8.468 0.592 RESID 125 (V): N 120.300 120.300 118.629 1.671 RESID 125 (V): HA 4.670 4.670 4.715 -0.045 RESID 125 (V): C 174.700 174.700 174.603 0.097 RESID 125 (V): CA 60.290 60.290 60.340 -0.050 RESID 125 (V): CB 34.250 34.250 34.650 -0.400 RESID 125 (V): H 8.030 8.030 8.327 -0.297 RESID 126 (R): N 127.100 127.100 121.926 5.174 RESID 126 (R): HA 4.470 4.470 5.026 -0.556 RESID 126 (R): C 174.400 174.400 174.912 -0.512 RESID 126 (R): CA 55.830 55.830 54.908 0.922 RESID 126 (R): CB 31.300 31.300 32.605 -1.305 RESID 126 (R): H 8.630 8.630 8.498 0.132 RESID 127 (N): HA 4.290 4.290 4.353 -0.063 RESID 127 (N): C 172.600 172.600 174.718 -2.118 RESID 127 (N): CA 56.060 56.060 54.921 1.139 RESID 127 (N): CB 36.950 36.950 38.551 -1.601 RESID 128 (D): N 117.600 117.600 118.594 -0.994 RESID 128 (D): HA 4.450 4.450 4.506 -0.057 RESID 128 (D): C 174.000 174.000 174.916 -0.916 RESID 128 (D): CA 53.520 53.520 54.582 -1.062 RESID 128 (D): CB 39.810 39.810 40.653 -0.843 RESID 128 (D): H 8.560 8.560 8.392 0.168 RESID 129 (L): N 121.500 121.500 121.181 0.319 RESID 129 (L): HA 5.070 5.070 4.839 0.231 RESID 129 (L): C 174.800 174.800 174.126 0.674 RESID 129 (L): CA 53.800 53.800 54.322 -0.522 RESID 129 (L): CB 45.120 45.120 45.806 -0.686 RESID 129 (L): H 7.730 7.730 7.408 0.322 RESID 130 (V): N 120.600 120.600 119.403 1.197 RESID 130 (V): HA 4.710 4.710 4.752 -0.042 RESID 130 (V): C 173.500 173.500 173.507 -0.007 RESID 130 (V): CA 60.520 60.520 59.938 0.582 RESID 130 (V): CB 33.750 33.750 34.923 -1.173 RESID 130 (V): H 8.410 8.410 8.153 0.257 RESID 131 (V): HA 4.600 4.600 4.903 -0.303 RESID 131 (V): CA 60.590 60.590 60.094 0.496 RESID 131 (V): CB 33.860 33.860 35.919 -2.059 RESID 132 (I): HA 4.300 4.300 4.283 0.017 RESID 132 (I): C 174.900 174.900 174.345 0.555 RESID 132 (I): CA 60.480 60.480 60.405 0.075 RESID 132 (I): CB 40.050 40.050 40.198 -0.148 RESID 133 (I): N 126.200 126.200 126.867 -0.667 RESID 133 (I): HA 4.670 4.670 4.422 0.248 RESID 133 (I): C 174.200 174.200 174.162 0.038 RESID 133 (I): CA 59.930 59.930 58.581 1.349 RESID 133 (I): CB 39.120 39.120 37.695 1.425 RESID 133 (I): H 8.490 8.490 8.439 0.051 RESID 134 (D): N 130.100 130.100 125.695 4.405 RESID 134 (D): HA 4.950 4.950 5.332 -0.382 RESID 134 (D): C 174.600 174.600 176.726 -2.126 RESID 134 (D): CA 52.390 52.390 51.961 0.429 RESID 134 (D): CB 43.370 43.370 44.019 -0.649 RESID 134 (D): H 8.360 8.360 8.196 0.164 RESID 135 (E): N 118.000 118.000 121.443 -3.443 RESID 135 (E): HA 4.210 4.210 3.957 0.253 RESID 135 (E): C 176.200 176.200 177.272 -1.072 RESID 135 (E): CA 58.750 58.750 59.183 -0.433 RESID 135 (E): CB 30.290 30.290 29.599 0.691 RESID 135 (E): H 7.840 7.840 8.631 -0.791 RESID 136 (Q): N 115.200 115.200 115.053 0.147 RESID 136 (Q): HA 4.870 4.870 4.284 0.586 RESID 136 (Q): C 174.900 174.900 175.934 -1.034 RESID 136 (Q): CA 55.500 55.500 56.793 -1.293 RESID 136 (Q): CB 30.930 30.930 30.081 0.849 RESID 136 (Q): H 8.860 8.860 8.109 0.751 RESID 137 (K): N 118.100 118.100 117.384 0.716 RESID 137 (K): HA 4.910 4.910 4.497 0.413 RESID 137 (K): C 172.400 172.400 174.025 -1.625 RESID 137 (K): CA 55.900 55.900 55.030 0.870 RESID 137 (K): CB 35.540 35.540 36.196 -0.656 RESID 137 (K): H 8.260 8.260 8.139 0.121 RESID 138 (L): N 123.500 123.500 123.427 0.073 RESID 138 (L): HA 4.860 4.860 4.781 0.079 RESID 138 (L): C 174.400 174.400 176.076 -1.676 RESID 138 (L): CA 53.510 53.510 53.594 -0.084 RESID 138 (L): CB 44.960 44.960 44.438 0.522 RESID 138 (L): H 8.410 8.410 8.509 -0.099 RESID 139 (T): N 123.600 123.600 123.252 0.348 RESID 139 (T): HA 4.830 4.830 4.650 0.180 RESID 139 (T): C 171.400 171.400 172.505 -1.105 RESID 139 (T): CA 62.240 62.240 61.699 0.541 RESID 139 (T): CB 70.120 70.120 69.997 0.123 RESID 139 (T): H 8.820 8.820 8.261 0.559 RESID 140 (L): N 130.500 130.500 129.042 1.458 RESID 140 (L): HA 5.030 5.030 4.677 0.353 RESID 140 (L): C 173.700 173.700 175.363 -1.663 RESID 140 (L): CA 53.380 53.380 54.095 -0.715 RESID 140 (L): CB 44.890 44.890 43.929 0.961 RESID 140 (L): H 9.250 9.250 8.630 0.620 RESID 141 (I): N 127.300 127.300 126.933 0.367 RESID 141 (I): HA 4.660 4.660 4.347 0.313 RESID 141 (I): C 174.200 174.200 173.928 0.272 RESID 141 (I): CA 59.510 59.510 60.446 -0.936 RESID 141 (I): CB 38.850 38.850 40.579 -1.729 RESID 141 (I): H 9.140 9.140 8.440 0.700 RESID 142 (R): N 126.500 126.500 128.523 -2.023 RESID 142 (R): HA 4.880 4.880 4.583 0.297 RESID 142 (R): C 175.100 175.100 175.650 -0.550 RESID 142 (R): CA 54.540 54.540 55.329 -0.789 RESID 142 (R): CB 31.500 31.500 32.137 -0.637 RESID 142 (R): H 8.550 8.550 8.695 -0.145 N HA C CA CB H RESID -1 (V): -2.483 -0.224 0.579 0.418 -2.658 -0.344 RESID 0 (I): 0.508 -0.403 0.064 0.093 -0.338 -0.073 RESID 1 (M): 2.248 -0.423 -0.524 -0.545 -0.971 -0.087 RESID 2 (S): 0.814 -0.043 1.050 0.016 -1.496 -0.326 RESID 3 (E): -1.201 -0.219 -0.804 -0.114 -0.582 0.764 RESID 4 (L): -1.271 -0.183 -0.465 -0.852 -0.196 0.458 RESID 5 (K): -1.505 0.392 0.315 -0.259 0.401 0.428 RESID 6 (L): -1.510 0.265 -0.638 -0.531 1.450 0.517 RESID 7 (K): 0.962 0.514 ----- -0.805 0.507 0.663 RESID 8 (P): ----- -0.476 ----- 0.125 -2.247 ----- RESID 9 (L): 0.696 -0.187 ----- 0.885 -1.552 0.495 RESID 10 (P): ----- 0.104 ----- 0.855 -0.716 ----- RESID 11 (K): -2.303 -0.107 -0.077 0.112 -1.206 -0.128 RESID 12 (V): -1.590 -0.038 -1.084 -1.093 -0.027 -0.488 RESID 13 (E): 0.821 -0.091 -0.031 -0.914 -0.270 -0.244 RESID 14 (L): -1.132 0.005 ----- -0.373 -0.178 0.154 RESID 15 (P): ----- 0.137 ----- -0.620 -0.320 ----- RESID 16 (P): ----- 0.123 ----- -0.456 -0.090 ----- RESID 17 (D): -0.427 0.003 -0.174 -0.343 -0.346 -0.149 RESID 18 (F): -2.458 0.057 0.109 -1.106 -0.129 0.136 RESID 19 (V): -1.905 -0.273 -1.416 -0.834 -0.373 -0.240 RESID 20 (D): -0.164 -0.047 -0.276 -0.492 -0.138 -0.102 RESID 21 (V): -0.416 -0.089 -0.013 -0.646 -0.112 -0.289 RESID 22 (I): -0.644 -0.274 -1.409 1.484 1.288 0.195 RESID 23 (R): -2.130 -0.542 -0.807 0.593 -0.044 0.023 RESID 24 (I): -2.325 -0.041 1.008 -0.498 0.179 -0.327 RESID 25 (K): 1.018 0.090 0.436 -1.301 -0.766 0.322 RESID 26 (L): -0.932 0.045 -1.249 -1.720 0.464 0.044 RESID 27 (Q): 2.097 -0.296 0.377 0.994 -0.381 -0.386 RESID 28 (G): 0.090 ----- -0.546 0.237 ----- 0.101 RESID 29 (K): -0.888 -0.317 -0.074 1.139 -0.878 0.477 RESID 30 (T): 1.442 0.325 0.809 0.405 -0.771 0.088 RESID 31 (V): 1.790 -0.032 -0.660 -0.160 1.079 0.176 RESID 32 (R): -0.915 -0.012 0.415 -0.760 -0.336 -0.640 RESID 33 (T): 1.381 -0.441 -1.114 0.628 0.673 -0.157 RESID 34 (G): 1.377 ----- -0.072 0.140 ----- 0.444 RESID 35 (D): -0.081 -0.217 -0.793 -0.085 -0.048 0.261 RESID 36 (V): -1.140 0.114 0.402 0.604 -0.843 -0.012 RESID 37 (I): -2.654 0.117 -0.488 -1.530 0.505 0.478 RESID 38 (G): -0.659 ----- -0.818 0.211 ----- 0.192 RESID 39 (I): -1.171 -0.080 -0.761 -0.989 -0.457 0.402 RESID 40 (S): -0.044 -0.095 -0.058 0.064 -0.725 -0.197 RESID 41 (I): -1.575 -0.160 -0.556 0.708 1.408 0.177 RESID 42 (L): -0.796 -0.070 0.042 0.175 -0.727 0.171 RESID 43 (G): -0.962 ----- -0.272 0.080 ----- -0.502 RESID 44 (K): 0.760 -0.036 -0.478 -0.325 -0.043 0.079 RESID 45 (E): -1.800 -0.196 0.116 0.401 -0.476 -0.195 RESID 46 (V): 2.098 -0.316 0.870 1.873 -0.608 0.392 RESID 47 (K): -3.638 0.305 -0.058 -0.158 1.052 -0.589 RESID 48 (F): -5.740 0.041 -0.830 -1.131 1.119 0.395 RESID 49 (K): -1.397 0.011 0.753 -0.542 -1.014 0.604 RESID 50 (V): -0.462 0.148 -0.476 -1.527 -1.772 1.198 RESID 51 (V): 3.738 -0.205 0.290 -0.602 -0.090 0.078 RESID 52 (Q): -0.491 -0.244 -1.191 1.506 -0.977 -0.059 RESID 53 (A): 7.174 -0.043 -1.156 0.024 -2.018 -0.156 RESID 54 (Y): -0.433 -0.439 ----- -1.466 -0.641 0.257 RESID 55 (P): ----- -0.129 ----- 1.205 1.513 ----- RESID 56 (S): -8.955 -0.042 ----- -1.953 0.696 -0.793 RESID 57 (P): ----- 0.466 ----- 0.122 2.543 ----- RESID 58 (L): -1.215 -0.248 -0.299 -0.376 -1.897 0.545 RESID 59 (R): -0.754 0.362 0.020 -0.888 -1.188 -0.416 RESID 60 (V): 0.893 -0.595 1.097 2.063 -2.301 0.263 RESID 61 (E): 0.637 0.300 0.530 0.265 0.007 0.552 RESID 62 (D): -2.974 -0.170 0.862 0.495 -0.406 -0.147 RESID 63 (R): -2.528 -0.044 0.245 -0.665 0.020 -0.019 RESID 64 (T): 2.331 -0.301 -0.455 0.678 -0.437 0.019 RESID 65 (K): 4.280 -0.208 -0.626 0.240 -0.367 0.193 RESID 66 (I): 2.278 0.120 -1.309 -0.404 -1.591 -0.138 RESID 67 (T): 0.874 -0.283 0.153 -0.408 0.580 0.430 RESID 68 (L): -1.202 0.163 0.462 -0.585 -0.903 0.182 RESID 69 (V): -3.958 0.002 ----- -0.470 0.104 0.358 RESID 70 (T): -7.361 0.016 ----- -0.790 -0.178 -0.147 RESID 72 (P): ----- -0.628 ----- 1.712 1.874 ----- RESID 73 (V): -0.945 0.258 -1.738 -0.778 0.575 -0.538 RESID 74 (D): 2.590 0.037 -1.556 -0.334 1.846 -0.087 RESID 75 (V): -2.329 0.353 -0.718 -0.451 0.198 -0.631 RESID 76 (L): 1.881 0.109 -1.890 -0.793 1.100 0.748 RESID 77 (E): -4.278 0.755 -0.090 -1.703 1.997 -0.536 RESID 78 (A): -0.655 0.074 -1.488 -0.902 0.486 0.558 RESID 79 (K): ----- 0.117 -0.951 -0.055 -1.401 ----- RESID 80 (I): 2.152 -0.197 -2.050 -0.260 2.235 -1.112 RESID 81 (K): ----- -0.317 ----- 0.003 -0.667 ----- RESID 82 (G): 2.239 ----- 0.876 2.249 ----- -0.550 RESID 83 (I): 2.403 -0.602 -1.204 3.086 -0.745 0.453 RESID 84 (K): 0.486 0.163 -1.390 -0.996 0.390 0.379 RESID 85 (D): 0.457 -0.089 -0.531 -0.832 -0.688 0.081 RESID 86 (V): -2.869 0.647 -2.553 -1.096 1.241 -0.206 RESID 87 (I): -0.960 -0.261 -0.628 1.158 2.425 0.458 RESID 88 (L): -1.719 0.272 -1.484 -0.922 -1.174 -0.666 RESID 89 (D): 5.168 -0.294 -2.895 0.152 -0.678 -0.368 RESID 90 (E): -0.310 -0.205 ----- -0.278 -0.043 0.264 RESID 91 (N): ----- -0.550 0.247 1.271 0.186 ----- RESID 92 (L): -2.498 0.284 0.494 -1.017 0.396 -0.710 RESID 93 (I): -0.820 -0.073 -0.264 0.180 0.290 -0.044 RESID 94 (V): -0.218 -0.211 -0.707 0.906 -1.579 0.409 RESID 95 (V): -0.424 0.170 -1.398 -0.708 -0.168 0.750 RESID 96 (I): -1.508 0.242 1.429 -0.284 0.782 -0.202 RESID 97 (T): -0.008 0.410 0.136 -0.300 0.591 0.559 RESID 98 (E): -2.291 0.160 -1.554 -1.670 0.141 0.922 RESID 99 (E): ----- -0.112 -1.437 2.167 0.608 ----- RESID 100 (N): -1.972 -0.274 0.231 -0.186 -0.603 -0.003 RESID 101 (E): -2.486 0.390 0.565 0.021 -1.861 -0.158 RESID 102 (V): -1.325 0.265 -0.622 -0.165 0.614 -0.124 RESID 103 (L): -1.349 -0.470 -0.901 0.056 ----- 0.698 RESID 104 (I): 0.332 -0.004 -1.043 -0.144 -0.538 0.282 RESID 105 (F): 1.186 -0.066 0.503 -0.446 1.239 0.234 RESID 106 (N): -2.405 0.434 -0.395 -0.765 -0.852 -0.529 RESID 107 (Q): -4.973 -0.135 -2.313 -1.397 -1.342 -0.773 RESID 108 (N): -0.031 0.051 -1.564 -0.819 0.637 -0.701 RESID 109 (L): -3.775 -0.309 -0.352 -0.377 -1.635 0.556 RESID 110 (E): -1.495 -0.326 0.053 0.316 -2.653 -0.723 RESID 111 (E): 1.464 -0.268 -0.653 -0.296 0.781 -0.653 RESID 112 (L): -0.339 -0.163 -0.441 -0.364 -1.174 0.779 RESID 113 (Y): -3.175 -0.324 -1.368 0.747 -0.379 -0.183 RESID 114 (R): -0.916 0.225 -0.919 -0.159 1.102 -1.467 RESID 115 (G): -1.377 ----- 6.843 -0.171 ----- 0.042 RESID 116 (K): ----- 0.275 -0.173 0.003 -1.115 ----- RESID 117 (F): 2.426 -0.299 -2.398 -0.110 0.509 -0.354 RESID 119 (N): ----- -0.181 -0.548 -0.074 -0.396 ----- RESID 120 (L): -2.028 -0.314 -1.130 0.024 0.562 -0.831 RESID 121 (N): -0.474 -0.045 -0.425 -0.546 0.421 0.258 RESID 122 (K): -4.401 -0.106 -1.547 0.117 -0.933 -0.387 RESID 123 (V): 0.650 0.381 -1.884 -0.388 1.001 -0.657 RESID 124 (L): -2.728 -0.136 -0.918 -0.944 0.792 0.592 RESID 125 (V): 1.671 -0.045 0.097 -0.050 -0.400 -0.297 RESID 126 (R): 5.174 -0.556 -0.512 0.922 -1.305 0.132 RESID 127 (N): ----- -0.063 -2.118 1.139 -1.601 ----- RESID 128 (D): -0.994 -0.057 -0.916 -1.062 -0.843 0.168 RESID 129 (L): 0.319 0.231 0.674 -0.522 -0.686 0.322 RESID 130 (V): 1.197 -0.042 -0.007 0.582 -1.173 0.257 RESID 131 (V): ----- -0.303 ----- 0.496 -2.059 ----- RESID 132 (I): ----- 0.017 0.555 0.075 -0.148 ----- RESID 133 (I): -0.667 0.248 0.038 1.349 1.425 0.051 RESID 134 (D): 4.405 -0.382 -2.126 0.429 -0.649 0.164 RESID 135 (E): -3.443 0.253 -1.072 -0.433 0.691 -0.791 RESID 136 (Q): 0.147 0.586 -1.034 -1.293 0.849 0.751 RESID 137 (K): 0.716 0.413 -1.625 0.870 -0.656 0.121 RESID 138 (L): 0.073 0.079 -1.676 -0.084 0.522 -0.099 RESID 139 (T): 0.348 0.180 -1.105 0.541 0.123 0.559 RESID 140 (L): 1.458 0.353 -1.663 -0.715 0.961 0.620 RESID 141 (I): 0.367 0.313 0.272 -0.936 -1.729 0.700 RESID 142 (R): -2.023 0.297 -0.550 -0.789 -0.637 -0.145 DATA CS_STAT_INFO N RMS: 2.340 ppm Count: 127 Average Difference: 0.500 +/- 2.295 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 150 Average Difference: 0.022 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 1.181 ppm Count: 125 Average Difference: 0.469 +/- 1.088 ppm DATA CS_STAT_INFO CA RMS: 0.865 ppm Count: 143 Average Difference: 0.115 +/- 0.860 ppm DATA CS_STAT_INFO CB RMS: 1.057 ppm Count: 135 Average Difference: 0.179 +/- 1.046 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 127 Average Difference: -0.031 +/- 0.463 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID -2 (G): N 110.000 110.000 112.809 -2.809 RESID -2 (G): CA 45.150 45.150 44.909 0.241 RESID -2 (G): H 8.390 8.390 8.189 0.201 RESID -1 (V): N 119.730 119.730 124.777 -5.047 RESID -1 (V): HA 4.040 4.040 4.249 -0.209 RESID -1 (V): C 175.880 175.880 175.870 0.010 RESID -1 (V): CA 62.110 62.110 61.644 0.466 RESID -1 (V): CB 32.760 32.760 32.916 -0.156 RESID -1 (V): H 7.870 7.870 8.221 -0.351 RESID 0 (I): N 125.570 125.570 126.756 -1.186 RESID 0 (I): HA 4.090 4.090 4.465 -0.375 RESID 0 (I): C 175.850 175.850 175.730 0.120 RESID 0 (I): CA 60.800 60.800 59.950 0.850 RESID 0 (I): CB 38.470 38.470 38.479 -0.009 RESID 0 (I): H 8.230 8.230 8.417 -0.187 RESID 1 (M): N 125.930 125.930 125.884 0.046 RESID 1 (M): HA 4.540 4.540 4.845 -0.305 RESID 1 (M): C 174.830 174.830 175.358 -0.528 RESID 1 (M): CA 54.790 54.790 55.417 -0.627 RESID 1 (M): CB 32.640 32.640 33.543 -0.903 RESID 1 (M): H 8.370 8.370 8.484 -0.114 RESID 2 (S): N 116.400 116.400 118.075 -1.675 RESID 2 (S): HA 5.030 5.030 5.065 -0.035 RESID 2 (S): C 174.330 174.330 173.558 0.772 RESID 2 (S): CA 57.320 57.320 57.143 0.177 RESID 2 (S): CB 64.790 64.790 64.921 -0.131 RESID 2 (S): H 7.990 7.990 8.546 -0.556 RESID 3 (E): N 123.670 123.670 125.397 -1.727 RESID 3 (E): HA 5.250 5.250 5.396 -0.146 RESID 3 (E): C 172.980 172.980 173.602 -0.622 RESID 3 (E): CA 55.390 55.390 55.575 -0.185 RESID 3 (E): CB 33.910 33.910 34.469 -0.559 RESID 3 (E): H 9.430 9.430 8.686 0.744 RESID 4 (L): N 125.350 125.350 126.230 -0.880 RESID 4 (L): HA 4.870 4.870 4.936 -0.066 RESID 4 (L): C 174.000 174.000 174.494 -0.494 RESID 4 (L): CA 53.020 53.020 53.877 -0.857 RESID 4 (L): CB 46.040 46.040 46.004 0.036 RESID 4 (L): H 8.930 8.930 8.584 0.346 RESID 5 (K): N 124.640 124.640 126.519 -1.879 RESID 5 (K): HA 5.360 5.360 4.987 0.373 RESID 5 (K): C 175.660 175.660 175.353 0.307 RESID 5 (K): CA 54.940 54.940 55.139 -0.199 RESID 5 (K): CB 34.280 34.280 33.995 0.285 RESID 5 (K): H 8.840 8.840 8.388 0.452 RESID 6 (L): N 123.460 123.460 124.820 -1.360 RESID 6 (L): HA 5.430 5.430 5.221 0.209 RESID 6 (L): C 174.630 174.630 175.345 -0.715 RESID 6 (L): CA 52.900 52.900 53.243 -0.343 RESID 6 (L): CB 46.910 46.910 45.309 1.601 RESID 6 (L): H 8.820 8.820 8.291 0.529 RESID 7 (K): N 122.230 122.230 121.603 0.627 RESID 7 (K): HA 5.490 5.490 4.976 0.514 RESID 7 (K): CA 52.270 52.270 52.881 -0.611 RESID 7 (K): CB 37.500 37.500 36.700 0.800 RESID 7 (K): H 9.110 9.110 8.474 0.636 RESID 8 (P): HA 4.100 4.100 5.030 -0.930 RESID 8 (P): CA 62.440 62.440 62.605 -0.165 RESID 8 (P): CB 30.640 30.640 33.061 -2.421 RESID 9 (L): N 123.250 123.250 122.867 0.383 RESID 9 (L): HA 4.320 4.320 4.461 -0.141 RESID 9 (L): CA 57.680 57.680 56.442 1.238 RESID 9 (L): CB 38.760 38.760 40.258 -1.498 RESID 9 (L): H 8.490 8.490 8.053 0.438 RESID 10 (P): HA 4.530 4.530 4.468 0.062 RESID 10 (P): CA 62.880 62.880 62.277 0.603 RESID 10 (P): CB 31.420 31.420 32.032 -0.612 RESID 11 (K): N 119.160 119.160 122.293 -3.133 RESID 11 (K): HA 4.110 4.110 4.349 -0.239 RESID 11 (K): C 175.680 175.680 175.970 -0.290 RESID 11 (K): CA 56.210 56.210 56.224 -0.014 RESID 11 (K): CB 30.660 30.660 31.493 -0.833 RESID 11 (K): H 8.180 8.180 8.419 -0.239 RESID 12 (V): N 121.820 121.820 121.807 0.013 RESID 12 (V): HA 4.280 4.280 4.295 -0.015 RESID 12 (V): C 173.690 173.690 174.557 -0.867 RESID 12 (V): CA 59.830 59.830 61.074 -1.244 RESID 12 (V): CB 34.550 34.550 34.309 0.241 RESID 12 (V): H 7.530 7.530 7.923 -0.393 RESID 13 (E): N 125.610 125.610 125.133 0.477 RESID 13 (E): HA 4.330 4.330 4.419 -0.089 RESID 13 (E): C 175.390 175.390 175.231 0.159 RESID 13 (E): CA 55.220 55.220 55.807 -0.587 RESID 13 (E): CB 29.970 29.970 30.156 -0.186 RESID 13 (E): H 8.270 8.270 8.425 -0.155 RESID 14 (L): N 125.880 125.880 128.324 -2.444 RESID 14 (L): HA 4.520 4.520 4.489 0.031 RESID 14 (L): CA 51.660 51.660 52.071 -0.411 RESID 14 (L): CB 41.750 41.750 42.169 -0.419 RESID 14 (L): H 8.480 8.480 8.270 0.210 RESID 15 (P): HA 4.760 4.760 4.596 0.165 RESID 15 (P): CA 61.330 61.330 61.898 -0.567 RESID 15 (P): CB 31.060 31.060 31.333 -0.273 RESID 16 (P): HA 4.390 4.390 4.222 0.168 RESID 16 (P): CA 64.550 64.550 65.173 -0.623 RESID 16 (P): CB 31.770 31.770 31.819 -0.049 RESID 17 (D): N 115.820 115.820 116.373 -0.553 RESID 17 (D): HA 4.620 4.620 4.559 0.061 RESID 17 (D): C 177.100 177.100 177.559 -0.459 RESID 17 (D): CA 53.890 53.890 54.867 -0.977 RESID 17 (D): CB 39.120 39.120 39.425 -0.305 RESID 17 (D): H 8.560 8.560 8.769 -0.209 RESID 18 (F): N 119.610 119.610 121.992 -2.382 RESID 18 (F): HA 4.180 4.180 4.153 0.027 RESID 18 (F): C 176.740 176.740 176.676 0.064 RESID 18 (F): CA 61.020 61.020 61.921 -0.901 RESID 18 (F): CB 39.230 39.230 39.420 -0.191 RESID 18 (F): H 7.940 7.940 7.800 0.140 RESID 19 (V): N 116.370 116.370 118.084 -1.714 RESID 19 (V): HA 3.350 3.350 3.532 -0.182 RESID 19 (V): C 176.400 176.400 177.667 -1.267 RESID 19 (V): CA 66.510 66.510 66.854 -0.344 RESID 19 (V): CB 31.020 31.020 31.299 -0.279 RESID 19 (V): H 8.010 8.010 7.975 0.035 RESID 20 (D): N 119.190 119.190 119.441 -0.251 RESID 20 (D): HA 4.310 4.310 4.381 -0.071 RESID 20 (D): C 178.360 178.360 178.638 -0.278 RESID 20 (D): CA 57.110 57.110 57.295 -0.185 RESID 20 (D): CB 40.450 40.450 40.454 -0.004 RESID 20 (D): H 7.420 7.420 7.489 -0.069 RESID 21 (V): N 119.830 119.830 120.015 -0.185 RESID 21 (V): HA 3.510 3.510 3.622 -0.112 RESID 21 (V): C 178.100 178.100 178.292 -0.192 RESID 21 (V): CA 65.570 65.570 66.134 -0.564 RESID 21 (V): CB 31.410 31.410 31.265 0.145 RESID 21 (V): H 7.190 7.190 7.415 -0.225 RESID 22 (I): N 118.490 118.490 119.522 -1.032 RESID 22 (I): HA 3.170 3.170 3.540 -0.370 RESID 22 (I): C 176.660 176.660 178.128 -1.468 RESID 22 (I): CA 65.220 65.220 63.801 1.419 RESID 22 (I): CB 37.500 37.500 36.186 1.314 RESID 22 (I): H 7.660 7.660 7.653 0.007 RESID 23 (R): N 118.260 118.260 120.469 -2.209 RESID 23 (R): HA 3.380 3.380 3.934 -0.554 RESID 23 (R): C 178.060 178.060 178.860 -0.800 RESID 23 (R): CA 60.570 60.570 59.961 0.609 RESID 23 (R): CB 30.070 30.070 30.079 -0.009 RESID 23 (R): H 7.830 7.830 7.782 0.048 RESID 24 (I): N 116.750 116.750 119.097 -2.347 RESID 24 (I): HA 3.720 3.720 3.698 0.022 RESID 24 (I): C 179.090 179.090 178.204 0.886 RESID 24 (I): CA 64.060 64.060 64.417 -0.357 RESID 24 (I): CB 38.030 38.030 37.777 0.253 RESID 24 (I): H 7.350 7.350 7.669 -0.319 RESID 25 (K): N 118.700 118.700 117.825 0.875 RESID 25 (K): HA 4.090 4.090 4.016 0.074 RESID 25 (K): C 178.560 178.560 178.174 0.386 RESID 25 (K): CA 57.650 57.650 59.001 -1.351 RESID 25 (K): CB 32.090 32.090 32.885 -0.795 RESID 25 (K): H 7.880 7.880 7.565 0.315 RESID 26 (L): N 116.380 116.380 117.261 -0.881 RESID 26 (L): HA 4.230 4.230 4.211 0.019 RESID 26 (L): C 175.880 175.880 177.156 -1.276 RESID 26 (L): CA 54.090 54.090 55.751 -1.661 RESID 26 (L): CB 43.310 43.310 42.850 0.460 RESID 26 (L): H 7.860 7.860 7.820 0.040 RESID 27 (Q): N 119.210 119.210 117.287 1.923 RESID 27 (Q): HA 3.530 3.530 3.942 -0.412 RESID 27 (Q): C 177.480 177.480 177.135 0.345 RESID 27 (Q): CA 58.370 58.370 57.395 0.975 RESID 27 (Q): CB 28.300 28.300 28.715 -0.415 RESID 27 (Q): H 7.190 7.190 7.570 -0.380 RESID 28 (G): N 113.490 113.490 113.564 -0.074 RESID 28 (G): C 174.070 174.070 173.982 0.088 RESID 28 (G): CA 45.280 45.280 45.068 0.212 RESID 28 (G): H 8.940 8.940 8.786 0.154 RESID 29 (K): N 122.060 122.060 122.161 -0.101 RESID 29 (K): HA 4.400 4.400 4.732 -0.332 RESID 29 (K): C 175.560 175.560 175.807 -0.247 RESID 29 (K): CA 55.660 55.660 54.553 1.107 RESID 29 (K): CB 32.870 32.870 33.737 -0.867 RESID 29 (K): H 8.350 8.350 7.867 0.483 RESID 30 (T): N 118.150 118.150 116.647 1.503 RESID 30 (T): HA 5.330 5.330 5.135 0.195 RESID 30 (T): C 174.860 174.860 174.364 0.496 RESID 30 (T): CA 62.040 62.040 61.326 0.714 RESID 30 (T): CB 69.420 69.420 70.270 -0.850 RESID 30 (T): H 8.410 8.410 8.336 0.074 RESID 31 (V): N 122.510 122.510 119.776 2.734 RESID 31 (V): HA 4.570 4.570 4.616 -0.046 RESID 31 (V): C 172.970 172.970 173.599 -0.629 RESID 31 (V): CA 59.450 59.450 59.751 -0.301 RESID 31 (V): CB 35.880 35.880 34.577 1.303 RESID 31 (V): H 9.140 9.140 8.925 0.215 RESID 32 (R): N 120.640 120.640 121.258 -0.618 RESID 32 (R): HA 4.750 4.750 4.846 -0.096 RESID 32 (R): C 175.650 175.650 175.536 0.114 RESID 32 (R): CA 53.650 53.650 54.293 -0.643 RESID 32 (R): CB 33.870 33.870 34.373 -0.503 RESID 32 (R): H 8.420 8.420 8.819 -0.399 RESID 33 (T): N 118.590 118.590 117.238 1.352 RESID 33 (T): HA 3.410 3.410 3.801 -0.391 RESID 33 (T): C 175.020 175.020 175.734 -0.714 RESID 33 (T): CA 65.660 65.660 64.792 0.868 RESID 33 (T): CB 69.400 69.400 68.725 0.675 RESID 33 (T): H 8.370 8.370 8.564 -0.194 RESID 34 (G): N 117.350 117.350 115.620 1.730 RESID 34 (G): C 174.350 174.350 174.586 -0.236 RESID 34 (G): CA 45.000 45.000 44.787 0.213 RESID 34 (G): H 9.090 9.090 8.698 0.392 RESID 35 (D): N 122.240 122.240 122.905 -0.665 RESID 35 (D): HA 4.470 4.470 4.675 -0.205 RESID 35 (D): C 174.570 174.570 175.272 -0.702 RESID 35 (D): CA 55.570 55.570 55.484 0.086 RESID 35 (D): CB 41.680 41.680 41.977 -0.297 RESID 35 (D): H 8.010 8.010 7.785 0.225 RESID 36 (V): N 119.860 119.860 121.344 -1.484 RESID 36 (V): HA 4.950 4.950 4.718 0.232 RESID 36 (V): C 176.330 176.330 175.883 0.447 RESID 36 (V): CA 61.710 61.710 61.511 0.199 RESID 36 (V): CB 32.900 32.900 33.852 -0.952 RESID 36 (V): H 8.330 8.330 8.392 -0.062 RESID 37 (I): N 124.990 124.990 128.544 -3.554 RESID 37 (I): HA 4.630 4.630 4.526 0.104 RESID 37 (I): C 174.400 174.400 174.839 -0.439 RESID 37 (I): CA 58.990 58.990 60.471 -1.481 RESID 37 (I): CB 41.810 41.810 41.349 0.461 RESID 37 (I): H 9.160 9.160 8.688 0.472 RESID 38 (G): N 112.060 112.060 112.726 -0.666 RESID 38 (G): C 172.920 172.920 173.556 -0.636 RESID 38 (G): CA 44.580 44.580 44.277 0.303 RESID 38 (G): H 8.660 8.660 8.423 0.237 RESID 39 (I): N 123.220 123.220 124.171 -0.951 RESID 39 (I): HA 4.370 4.370 4.393 -0.023 RESID 39 (I): C 174.500 174.500 175.279 -0.779 RESID 39 (I): CA 59.550 59.550 60.456 -0.906 RESID 39 (I): CB 41.300 41.300 41.555 -0.255 RESID 39 (I): H 8.810 8.810 8.105 0.705 RESID 40 (S): N 121.430 121.430 122.187 -0.757 RESID 40 (S): HA 4.830 4.830 4.688 0.142 RESID 40 (S): C 174.130 174.130 174.085 0.045 RESID 40 (S): CA 57.770 57.770 57.631 0.139 RESID 40 (S): CB 63.040 63.040 63.558 -0.518 RESID 40 (S): H 8.540 8.540 8.702 -0.162 RESID 41 (I): N 127.060 127.060 127.843 -0.783 RESID 41 (I): HA 4.290 4.290 4.417 -0.127 RESID 41 (I): C 175.280 175.280 175.814 -0.534 RESID 41 (I): CA 60.250 60.250 60.926 -0.676 RESID 41 (I): CB 39.840 39.840 40.340 -0.500 RESID 41 (I): H 8.930 8.930 8.491 0.439 RESID 42 (L): N 126.770 126.770 127.626 -0.856 RESID 42 (L): HA 3.890 3.890 3.958 -0.068 RESID 42 (L): C 177.130 177.130 177.180 -0.050 RESID 42 (L): CA 55.560 55.560 55.379 0.181 RESID 42 (L): CB 39.370 39.370 40.312 -0.942 RESID 42 (L): H 9.380 9.380 9.144 0.236 RESID 43 (G): N 103.820 103.820 105.145 -1.325 RESID 43 (G): C 173.690 173.690 173.517 0.173 RESID 43 (G): CA 45.340 45.340 45.134 0.206 RESID 43 (G): H 8.310 8.310 8.737 -0.427 RESID 44 (K): N 121.160 121.160 120.509 0.651 RESID 44 (K): HA 4.560 4.560 4.576 -0.016 RESID 44 (K): C 174.550 174.550 174.740 -0.190 RESID 44 (K): CA 54.140 54.140 55.366 -1.226 RESID 44 (K): CB 34.620 34.620 35.066 -0.445 RESID 44 (K): H 7.730 7.730 7.642 0.088 RESID 45 (E): N 124.090 124.090 127.962 -3.872 RESID 45 (E): HA 4.280 4.280 4.578 -0.298 RESID 45 (E): C 175.730 175.730 175.331 0.399 RESID 45 (E): CA 56.730 56.730 55.987 0.743 RESID 45 (E): CB 30.070 30.070 30.759 -0.689 RESID 45 (E): H 8.490 8.490 8.681 -0.191 RESID 46 (V): N 129.960 129.960 126.788 3.172 RESID 46 (V): HA 4.030 4.030 4.232 -0.202 RESID 46 (V): C 174.610 174.610 173.811 0.799 RESID 46 (V): CA 61.680 61.680 60.254 1.426 RESID 46 (V): CB 33.880 33.880 33.559 0.321 RESID 46 (V): H 8.920 8.920 8.373 0.547 RESID 47 (K): N 124.790 124.790 127.929 -3.139 RESID 47 (K): HA 5.120 5.120 4.695 0.425 RESID 47 (K): C 175.380 175.380 175.452 -0.072 RESID 47 (K): CA 55.200 55.200 54.250 0.950 RESID 47 (K): CB 34.670 34.670 33.063 1.607 RESID 47 (K): H 7.860 7.860 8.465 -0.605 RESID 48 (F): N 118.270 118.270 123.924 -5.654 RESID 48 (F): HA 4.960 4.960 5.154 -0.194 RESID 48 (F): C 173.950 173.950 174.825 -0.875 RESID 48 (F): CA 55.910 55.910 56.002 -0.092 RESID 48 (F): CB 42.950 42.950 41.534 1.416 RESID 48 (F): H 9.270 9.270 8.626 0.644 RESID 49 (K): N 121.960 121.960 123.333 -1.373 RESID 49 (K): HA 4.910 4.910 4.854 0.056 RESID 49 (K): C 176.230 176.230 175.640 0.590 RESID 49 (K): CA 53.910 53.910 54.634 -0.724 RESID 49 (K): CB 35.170 35.170 35.915 -0.745 RESID 49 (K): H 9.170 9.170 8.621 0.549 RESID 50 (V): N 127.140 127.140 127.792 -0.652 RESID 50 (V): HA 4.170 4.170 4.022 0.148 RESID 50 (V): C 175.500 175.500 176.473 -0.973 RESID 50 (V): CA 61.980 61.980 63.142 -1.162 RESID 50 (V): CB 29.490 29.490 29.879 -0.389 RESID 50 (V): H 9.400 9.400 8.358 1.042 RESID 51 (V): N 132.840 132.840 130.303 2.537 RESID 51 (V): HA 3.650 3.650 3.862 -0.212 RESID 51 (V): C 176.440 176.440 176.011 0.429 RESID 51 (V): CA 64.930 64.930 65.899 -0.969 RESID 51 (V): CB 32.130 32.130 32.266 -0.136 RESID 51 (V): H 8.390 8.390 8.554 -0.164 RESID 52 (Q): N 114.500 114.500 115.155 -0.655 RESID 52 (Q): HA 4.270 4.270 4.567 -0.297 RESID 52 (Q): C 172.290 172.290 173.525 -1.235 RESID 52 (Q): CA 56.640 56.640 55.389 1.251 RESID 52 (Q): CB 32.630 32.630 32.316 0.313 RESID 52 (Q): H 7.470 7.470 7.537 -0.067 RESID 53 (A): N 131.410 131.410 128.559 2.851 RESID 53 (A): HA 4.830 4.830 4.767 0.063 RESID 53 (A): C 174.270 174.270 175.098 -0.828 RESID 53 (A): CA 50.800 50.800 50.720 0.080 RESID 53 (A): CB 20.100 20.100 21.675 -1.575 RESID 53 (A): H 8.200 8.200 8.419 -0.219 RESID 54 (Y): N 124.140 124.140 124.128 0.012 RESID 54 (Y): HA 4.540 4.540 5.045 -0.505 RESID 54 (Y): CA 54.270 54.270 55.430 -1.160 RESID 54 (Y): CB 41.360 41.360 42.051 -0.691 RESID 54 (Y): H 8.860 8.860 8.400 0.460 RESID 55 (P): HA 4.120 4.120 4.330 -0.210 RESID 55 (P): CA 63.450 63.450 62.332 1.118 RESID 55 (P): CB 34.170 34.170 33.034 1.136 RESID 56 (S): N 106.200 106.200 114.294 -8.094 RESID 56 (S): HA 4.720 4.720 4.866 -0.146 RESID 56 (S): CA 54.250 54.250 55.968 -1.718 RESID 56 (S): CB 64.530 64.530 64.372 0.158 RESID 56 (S): H 7.380 7.380 8.098 -0.718 RESID 57 (P): HA 4.880 4.880 4.436 0.444 RESID 57 (P): CA 62.990 62.990 62.823 0.167 RESID 57 (P): CB 35.220 35.220 32.634 2.586 RESID 58 (L): N 120.480 120.480 123.442 -2.962 RESID 58 (L): HA 4.430 4.430 4.676 -0.246 RESID 58 (L): C 174.570 174.570 175.347 -0.777 RESID 58 (L): CA 53.900 53.900 53.955 -0.055 RESID 58 (L): CB 44.210 44.210 45.284 -1.074 RESID 58 (L): H 8.960 8.960 8.364 0.596 RESID 59 (R): N 125.180 125.180 125.781 -0.601 RESID 59 (R): HA 4.930 4.930 4.547 0.383 RESID 59 (R): C 175.460 175.460 175.115 0.345 RESID 59 (R): CA 54.040 54.040 54.997 -0.957 RESID 59 (R): CB 30.550 30.550 31.717 -1.167 RESID 59 (R): H 8.130 8.130 8.561 -0.431 RESID 60 (V): N 128.170 128.170 128.037 0.133 RESID 60 (V): HA 3.410 3.410 4.071 -0.661 RESID 60 (V): C 175.460 175.460 174.973 0.487 RESID 60 (V): CA 65.210 65.210 62.425 2.785 RESID 60 (V): CB 29.840 29.840 31.615 -1.775 RESID 60 (V): H 8.450 8.450 8.156 0.294 RESID 61 (E): N 127.670 127.670 126.913 0.757 RESID 61 (E): HA 4.870 4.870 4.643 0.227 RESID 61 (E): C 176.960 176.960 176.693 0.267 RESID 61 (E): CA 54.330 54.330 54.733 -0.403 RESID 61 (E): CB 33.280 33.280 33.215 0.065 RESID 61 (E): H 8.620 8.620 8.622 -0.002 RESID 62 (D): N 121.140 121.140 121.206 -0.066 RESID 62 (D): HA 4.150 4.150 4.275 -0.125 RESID 62 (D): C 177.460 177.460 176.730 0.730 RESID 62 (D): CA 57.620 57.620 57.016 0.604 RESID 62 (D): CB 40.360 40.360 40.560 -0.201 RESID 62 (D): H 8.700 8.700 8.820 -0.120 RESID 63 (R): N 112.890 112.890 117.060 -4.170 RESID 63 (R): HA 4.280 4.280 4.432 -0.152 RESID 63 (R): C 176.510 176.510 176.121 0.389 RESID 63 (R): CA 55.450 55.450 55.813 -0.363 RESID 63 (R): CB 29.990 29.990 29.762 0.228 RESID 63 (R): H 7.760 7.760 8.110 -0.350 RESID 64 (T): N 120.650 120.650 118.343 2.307 RESID 64 (T): HA 4.020 4.020 4.453 -0.433 RESID 64 (T): C 173.810 173.810 174.155 -0.345 RESID 64 (T): CA 64.060 64.060 63.430 0.630 RESID 64 (T): CB 69.350 69.350 69.796 -0.446 RESID 64 (T): H 7.700 7.700 7.599 0.101 RESID 65 (K): N 130.950 130.950 127.466 3.484 RESID 65 (K): HA 4.270 4.270 4.487 -0.217 RESID 65 (K): C 174.560 174.560 175.066 -0.506 RESID 65 (K): CA 56.280 56.280 55.946 0.334 RESID 65 (K): CB 33.120 33.120 33.499 -0.379 RESID 65 (K): H 8.520 8.520 8.222 0.298 RESID 66 (I): N 128.020 128.020 125.638 2.382 RESID 66 (I): HA 4.850 4.850 4.867 -0.017 RESID 66 (I): C 174.650 174.650 176.082 -1.432 RESID 66 (I): CA 59.820 59.820 60.126 -0.306 RESID 66 (I): CB 38.280 38.280 40.106 -1.826 RESID 66 (I): H 8.430 8.430 8.616 -0.186 RESID 67 (T): N 123.870 123.870 123.062 0.808 RESID 67 (T): HA 4.470 4.470 4.737 -0.267 RESID 67 (T): C 172.760 172.760 172.654 0.106 RESID 67 (T): CA 60.740 60.740 61.209 -0.469 RESID 67 (T): CB 71.320 71.320 71.549 -0.229 RESID 67 (T): H 8.870 8.870 8.361 0.509 RESID 68 (L): N 127.070 127.070 127.487 -0.417 RESID 68 (L): HA 5.140 5.140 4.973 0.167 RESID 68 (L): C 176.610 176.610 176.115 0.495 RESID 68 (L): CA 53.280 53.280 54.220 -0.940 RESID 68 (L): CB 42.600 42.600 43.574 -0.974 RESID 68 (L): H 8.820 8.820 8.633 0.187 RESID 69 (V): N 124.120 124.120 127.545 -3.425 RESID 69 (V): HA 4.260 4.260 4.238 0.022 RESID 69 (V): CA 61.350 61.350 62.728 -1.378 RESID 69 (V): CB 32.790 32.790 32.517 0.273 RESID 69 (V): H 8.800 8.800 8.359 0.441 RESID 70 (T): N 114.500 114.500 118.376 -3.876 RESID 70 (T): HA 4.410 4.410 4.389 0.021 RESID 70 (T): CA 60.800 60.800 60.950 -0.150 RESID 70 (T): CB 69.650 69.650 69.202 0.448 RESID 70 (T): H 8.160 8.160 8.233 -0.073 RESID 72 (P): HA 3.930 3.930 4.547 -0.617 RESID 72 (P): CA 64.520 64.520 62.714 1.806 RESID 72 (P): CB 34.140 34.140 32.247 1.893 RESID 73 (V): N 117.500 117.500 117.375 0.125 RESID 73 (V): HA 4.520 4.520 4.018 0.502 RESID 73 (V): C 174.100 174.100 175.676 -1.576 RESID 73 (V): CA 60.010 60.010 61.889 -1.879 RESID 73 (V): CB 33.330 33.330 32.365 0.965 RESID 73 (V): H 7.410 7.410 8.053 -0.643 RESID 74 (D): N 124.500 124.500 121.111 3.389 RESID 74 (D): HA 4.910 4.910 4.764 0.146 RESID 74 (D): C 174.000 174.000 175.562 -1.562 RESID 74 (D): CA 53.450 53.450 53.750 -0.300 RESID 74 (D): CB 43.350 43.350 40.953 2.397 RESID 74 (D): H 8.290 8.290 8.318 -0.028 RESID 75 (V): N 122.400 122.400 124.745 -2.345 RESID 75 (V): HA 4.690 4.690 4.329 0.361 RESID 75 (V): C 174.600 174.600 175.193 -0.593 RESID 75 (V): CA 61.200 61.200 61.330 -0.130 RESID 75 (V): CB 33.330 33.330 32.888 0.443 RESID 75 (V): H 7.780 7.780 8.440 -0.660 RESID 76 (L): N 130.300 130.300 128.030 2.270 RESID 76 (L): HA 4.720 4.720 4.631 0.089 RESID 76 (L): C 174.400 174.400 176.231 -1.831 RESID 76 (L): CA 53.630 53.630 54.376 -0.745 RESID 76 (L): CB 44.960 44.960 43.826 1.134 RESID 76 (L): H 9.200 9.200 8.431 0.769 RESID 77 (E): N 118.600 118.600 122.372 -3.772 RESID 77 (E): HA 5.320 5.320 4.529 0.791 RESID 77 (E): C 174.900 174.900 175.113 -0.213 RESID 77 (E): CA 54.090 54.090 55.798 -1.708 RESID 77 (E): CB 34.200 34.200 31.962 2.237 RESID 77 (E): H 8.010 8.010 8.534 -0.524 RESID 78 (A): N 124.500 124.500 125.247 -0.747 RESID 78 (A): HA 4.640 4.640 4.534 0.106 RESID 78 (A): C 175.500 175.500 176.829 -1.329 RESID 78 (A): CA 50.680 50.680 51.488 -0.808 RESID 78 (A): CB 20.810 20.810 20.201 0.609 RESID 78 (A): H 8.800 8.800 8.257 0.543 RESID 79 (K): HA 4.480 4.480 4.357 0.123 RESID 79 (K): C 174.700 174.700 175.585 -0.885 RESID 79 (K): CA 56.100 56.100 56.336 -0.236 RESID 79 (K): CB 30.940 30.940 32.706 -1.766 RESID 80 (I): N 127.300 127.300 124.723 2.577 RESID 80 (I): HA 4.080 4.080 4.263 -0.183 RESID 80 (I): C 172.700 172.700 174.830 -2.130 RESID 80 (I): CA 59.940 59.940 59.915 0.025 RESID 80 (I): CB 40.930 40.930 38.975 1.955 RESID 80 (I): H 7.380 7.380 8.520 -1.140 RESID 81 (K): HA 4.280 4.280 4.596 -0.316 RESID 81 (K): CA 56.120 56.120 55.883 0.236 RESID 81 (K): CB 32.750 32.750 33.097 -0.347 RESID 82 (G): N 113.000 113.000 112.972 0.028 RESID 82 (G): C 174.600 174.600 174.199 0.401 RESID 82 (G): CA 46.870 46.870 44.578 2.292 RESID 82 (G): H 8.210 8.210 8.735 -0.525 RESID 83 (I): N 121.200 121.200 119.085 2.115 RESID 83 (I): HA 3.340 3.340 3.911 -0.571 RESID 83 (I): C 175.000 175.000 176.403 -1.403 RESID 83 (I): CA 64.710 64.710 61.920 2.790 RESID 83 (I): CB 37.490 37.490 38.014 -0.524 RESID 83 (I): H 8.350 8.350 8.033 0.318 RESID 84 (K): N 129.400 129.400 128.609 0.791 RESID 84 (K): HA 4.490 4.490 4.308 0.182 RESID 84 (K): C 175.000 175.000 176.298 -1.298 RESID 84 (K): CA 56.070 56.070 57.365 -1.295 RESID 84 (K): CB 34.490 34.490 33.951 0.539 RESID 84 (K): H 9.160 9.160 8.736 0.424 RESID 85 (D): N 117.500 117.500 117.057 0.443 RESID 85 (D): HA 4.780 4.780 4.912 -0.132 RESID 85 (D): C 173.200 173.200 173.724 -0.524 RESID 85 (D): CA 53.090 53.090 53.832 -0.742 RESID 85 (D): CB 44.490 44.490 45.252 -0.762 RESID 85 (D): H 7.990 7.990 7.770 0.220 RESID 86 (V): N 119.400 119.400 121.628 -2.228 RESID 86 (V): HA 5.170 5.170 4.481 0.689 RESID 86 (V): C 172.500 172.500 175.321 -2.821 RESID 86 (V): CA 59.750 59.750 61.333 -1.583 RESID 86 (V): CB 35.160 35.160 34.018 1.142 RESID 86 (V): H 8.210 8.210 8.478 -0.268 RESID 87 (I): N 127.100 127.100 128.207 -1.107 RESID 87 (I): HA 4.210 4.210 4.421 -0.211 RESID 87 (I): C 173.600 173.600 174.408 -0.808 RESID 87 (I): CA 60.470 60.470 60.407 0.063 RESID 87 (I): CB 41.490 41.490 40.363 1.127 RESID 87 (I): H 9.190 9.190 8.687 0.503 RESID 88 (L): N 125.700 125.700 129.177 -3.477 RESID 88 (L): HA 5.040 5.040 4.702 0.338 RESID 88 (L): C 174.500 174.500 175.123 -0.623 RESID 88 (L): CA 52.940 52.940 54.245 -1.304 RESID 88 (L): CB 43.510 43.510 44.448 -0.938 RESID 88 (L): H 7.840 7.840 8.444 -0.605 RESID 89 (D): N 127.800 127.800 125.709 2.091 RESID 89 (D): HA 4.770 4.770 4.911 -0.141 RESID 89 (D): C 174.100 174.100 176.226 -2.126 RESID 89 (D): CA 52.620 52.620 52.576 0.044 RESID 89 (D): CB 44.070 44.070 43.386 0.684 RESID 89 (D): H 8.280 8.280 8.587 -0.307 RESID 90 (E): N 122.400 122.400 124.940 -2.540 RESID 90 (E): HA 3.850 3.850 4.063 -0.213 RESID 90 (E): CA 58.830 58.830 59.109 -0.279 RESID 90 (E): CB 29.410 29.410 29.999 -0.589 RESID 90 (E): H 8.980 8.980 8.930 0.050 RESID 91 (N): HA 4.280 4.280 4.913 -0.633 RESID 91 (N): C 173.600 173.600 173.257 0.343 RESID 91 (N): CA 54.160 54.160 52.726 1.434 RESID 91 (N): CB 39.900 39.900 40.143 -0.243 RESID 92 (L): N 117.400 117.400 119.735 -2.335 RESID 92 (L): HA 5.030 5.030 4.661 0.369 RESID 92 (L): C 174.700 174.700 173.802 0.898 RESID 92 (L): CA 53.700 53.700 55.288 -1.588 RESID 92 (L): CB 47.250 47.250 46.154 1.096 RESID 92 (L): H 7.110 7.110 7.820 -0.710 RESID 93 (I): N 121.300 121.300 123.634 -2.334 RESID 93 (I): HA 4.450 4.450 4.544 -0.094 RESID 93 (I): C 174.000 174.000 174.190 -0.190 RESID 93 (I): CA 60.970 60.970 60.599 0.371 RESID 93 (I): CB 40.630 40.630 40.745 -0.115 RESID 93 (I): H 8.450 8.450 8.498 -0.049 RESID 94 (V): N 128.000 128.000 127.871 0.129 RESID 94 (V): HA 4.840 4.840 4.890 -0.050 RESID 94 (V): C 174.000 174.000 174.520 -0.520 RESID 94 (V): CA 61.100 61.100 61.010 0.090 RESID 94 (V): CB 32.120 32.120 34.055 -1.935 RESID 94 (V): H 8.970 8.970 8.413 0.557 RESID 95 (V): N 127.700 127.700 126.886 0.814 RESID 95 (V): HA 4.670 4.670 4.579 0.091 RESID 95 (V): C 173.300 173.300 174.617 -1.317 RESID 95 (V): CA 60.840 60.840 61.073 -0.233 RESID 95 (V): CB 34.240 34.240 34.775 -0.535 RESID 95 (V): H 9.420 9.420 8.593 0.827 RESID 96 (I): N 126.000 126.000 127.253 -1.253 RESID 96 (I): HA 5.220 5.220 4.909 0.311 RESID 96 (I): C 177.100 177.100 175.646 1.454 RESID 96 (I): CA 59.570 59.570 59.983 -0.412 RESID 96 (I): CB 40.750 40.750 40.022 0.728 RESID 96 (I): H 8.460 8.460 8.629 -0.169 RESID 97 (T): N 118.100 118.100 117.654 0.446 RESID 97 (T): HA 5.250 5.250 4.841 0.409 RESID 97 (T): C 176.300 176.300 175.584 0.716 RESID 97 (T): CA 59.650 59.650 59.921 -0.271 RESID 97 (T): CB 71.890 71.890 71.600 0.290 RESID 97 (T): H 9.050 9.050 8.515 0.535 RESID 98 (E): N 120.100 120.100 122.802 -2.702 RESID 98 (E): HA 4.120 4.120 3.962 0.158 RESID 98 (E): C 176.200 176.200 177.432 -1.232 RESID 98 (E): CA 57.890 57.890 58.956 -1.066 RESID 98 (E): CB 29.530 29.530 29.562 -0.032 RESID 98 (E): H 9.220 9.220 8.353 0.867 RESID 99 (E): HA 4.150 4.150 4.246 -0.096 RESID 99 (E): C 174.200 174.200 175.733 -1.533 RESID 99 (E): CA 58.210 58.210 55.991 2.219 RESID 99 (E): CB 29.870 29.870 29.073 0.797 RESID 100 (N): N 113.200 113.200 115.186 -1.986 RESID 100 (N): HA 4.110 4.110 4.370 -0.260 RESID 100 (N): C 173.700 173.700 173.421 0.279 RESID 100 (N): CA 54.400 54.400 54.581 -0.181 RESID 100 (N): CB 35.860 35.860 36.482 -0.622 RESID 100 (N): H 8.020 8.020 8.051 -0.031 RESID 101 (E): N 115.500 115.500 117.944 -2.444 RESID 101 (E): HA 5.150 5.150 4.788 0.362 RESID 101 (E): C 174.900 174.900 174.263 0.637 RESID 101 (E): CA 55.050 55.050 55.007 0.043 RESID 101 (E): CB 31.400 31.400 33.378 -1.978 RESID 101 (E): H 7.230 7.230 7.387 -0.157 RESID 102 (V): N 122.700 122.700 124.276 -1.576 RESID 102 (V): HA 4.920 4.920 4.699 0.221 RESID 102 (V): C 173.700 173.700 174.412 -0.712 RESID 102 (V): CA 60.920 60.920 61.009 -0.089 RESID 102 (V): CB 33.810 33.810 33.050 0.760 RESID 102 (V): H 8.710 8.710 8.657 0.053 RESID 103 (L): N 127.300 127.300 128.184 -0.884 RESID 103 (L): HA 4.300 4.300 4.813 -0.513 RESID 103 (L): C 174.500 174.500 175.443 -0.943 RESID 103 (L): CA 53.820 53.820 53.654 0.166 RESID 103 (L): H 9.140 9.140 8.504 0.636 RESID 104 (I): N 122.200 122.200 120.919 1.281 RESID 104 (I): HA 4.740 4.740 4.787 -0.047 RESID 104 (I): C 173.600 173.600 174.506 -0.906 RESID 104 (I): CA 60.220 60.220 60.328 -0.108 RESID 104 (I): CB 39.150 39.150 40.022 -0.872 RESID 104 (I): H 8.470 8.470 8.309 0.161 RESID 105 (F): N 126.600 126.600 125.082 1.518 RESID 105 (F): HA 5.570 5.570 5.687 -0.117 RESID 105 (F): C 175.800 175.800 175.132 0.668 RESID 105 (F): CA 55.450 55.450 55.834 -0.384 RESID 105 (F): CB 43.670 43.670 42.718 0.952 RESID 105 (F): H 9.330 9.330 9.077 0.253 RESID 106 (N): N 116.000 116.000 118.555 -2.555 RESID 106 (N): HA 5.470 5.470 5.025 0.445 RESID 106 (N): C 176.700 176.700 176.873 -0.173 RESID 106 (N): CA 50.500 50.500 51.038 -0.538 RESID 106 (N): CB 38.600 38.600 39.639 -1.039 RESID 106 (N): H 7.710 7.710 8.259 -0.549 RESID 107 (Q): N 114.500 114.500 119.659 -5.159 RESID 107 (Q): HA 3.890 3.890 4.024 -0.134 RESID 107 (Q): C 173.700 173.700 175.756 -2.056 RESID 107 (Q): CA 57.510 57.510 58.899 -1.389 RESID 107 (Q): CB 27.090 27.090 28.387 -1.297 RESID 107 (Q): H 8.040 8.040 8.722 -0.682 RESID 108 (N): N 115.800 115.800 115.939 -0.139 RESID 108 (N): HA 4.670 4.670 4.632 0.038 RESID 108 (N): C 173.600 173.600 174.908 -1.308 RESID 108 (N): CA 52.090 52.090 52.851 -0.761 RESID 108 (N): CB 38.860 38.860 38.253 0.607 RESID 108 (N): H 7.440 7.440 8.207 -0.767 RESID 109 (L): N 115.200 115.200 118.036 -2.836 RESID 109 (L): HA 3.530 3.530 3.802 -0.272 RESID 109 (L): C 174.700 174.700 175.269 -0.569 RESID 109 (L): CA 55.770 55.770 56.078 -0.308 RESID 109 (L): CB 38.700 38.700 39.154 -0.454 RESID 109 (L): H 8.220 8.220 7.718 0.502 RESID 110 (E): N 117.600 117.600 118.938 -1.338 RESID 110 (E): HA 4.420 4.420 4.669 -0.249 RESID 110 (E): C 175.800 175.800 176.024 -0.224 RESID 110 (E): CA 55.180 55.180 55.003 0.177 RESID 110 (E): CB 28.820 28.820 31.980 -3.160 RESID 110 (E): H 7.550 7.550 8.144 -0.594 RESID 111 (E): N 125.900 125.900 122.907 2.993 RESID 111 (E): HA 3.830 3.830 4.015 -0.185 RESID 111 (E): C 175.400 175.400 176.043 -0.643 RESID 111 (E): CA 56.640 56.640 57.648 -1.008 RESID 111 (E): CB 30.620 30.620 29.713 0.907 RESID 111 (E): H 8.350 8.350 8.933 -0.583 RESID 112 (L): N 128.000 128.000 126.486 1.514 RESID 112 (L): HA 4.270 4.270 4.466 -0.196 RESID 112 (L): C 176.100 176.100 176.571 -0.471 RESID 112 (L): CA 55.030 55.030 55.491 -0.461 RESID 112 (L): CB 42.770 42.770 43.939 -1.169 RESID 112 (L): H 9.110 9.110 8.204 0.906 RESID 113 (Y): N 116.300 116.300 119.446 -3.146 RESID 113 (Y): HA 4.330 4.330 4.657 -0.327 RESID 113 (Y): C 171.700 171.700 172.981 -1.281 RESID 113 (Y): CA 57.960 57.960 57.697 0.264 RESID 113 (Y): CB 41.720 41.720 42.109 -0.389 RESID 113 (Y): H 7.250 7.250 7.456 -0.206 RESID 114 (R): N 126.200 126.200 124.783 1.417 RESID 114 (R): HA 5.020 5.020 4.918 0.102 RESID 114 (R): C 173.500 173.500 174.632 -1.132 RESID 114 (R): CA 54.620 54.620 54.929 -0.309 RESID 114 (R): CB 33.450 33.450 33.200 0.250 RESID 114 (R): H 6.560 6.560 7.907 -1.347 RESID 115 (G): N 111.300 111.300 110.961 0.339 RESID 115 (G): C 178.100 178.100 171.187 6.913 RESID 115 (G): CA 44.410 44.410 45.039 -0.629 RESID 115 (G): H 8.320 8.320 8.369 -0.049 RESID 116 (K): HA 4.770 4.770 4.492 0.278 RESID 116 (K): C 174.400 174.400 174.834 -0.434 RESID 116 (K): CA 55.190 55.190 54.930 0.260 RESID 116 (K): CB 34.340 34.340 34.939 -0.599 RESID 117 (F): N 125.800 125.800 123.547 2.253 RESID 117 (F): HA 4.550 4.550 4.833 -0.283 RESID 117 (F): C 174.000 174.000 176.342 -2.342 RESID 117 (F): CA 56.850 56.850 56.909 -0.059 RESID 117 (F): CB 41.160 41.160 40.718 0.442 RESID 117 (F): H 8.090 8.090 8.454 -0.364 RESID 119 (N): HA 4.660 4.660 4.805 -0.145 RESID 119 (N): C 173.500 173.500 174.253 -0.753 RESID 119 (N): CA 52.480 52.480 52.858 -0.379 RESID 119 (N): CB 38.190 38.190 38.372 -0.182 RESID 120 (L): N 120.200 120.200 121.507 -1.307 RESID 120 (L): HA 3.830 3.830 4.040 -0.210 RESID 120 (L): C 175.000 175.000 175.807 -0.807 RESID 120 (L): CA 56.270 56.270 56.434 -0.164 RESID 120 (L): CB 42.770 42.770 42.156 0.614 RESID 120 (L): H 6.900 6.900 7.589 -0.689 RESID 121 (N): N 124.200 124.200 123.863 0.337 RESID 121 (N): HA 4.890 4.890 4.852 0.038 RESID 121 (N): C 174.300 174.300 175.432 -1.132 RESID 121 (N): CA 53.880 53.880 54.317 -0.437 RESID 121 (N): CB 40.440 40.440 41.123 -0.683 RESID 121 (N): H 8.900 8.900 8.663 0.237 RESID 122 (K): N 115.100 115.100 117.159 -2.059 RESID 122 (K): HA 4.470 4.470 4.580 -0.110 RESID 122 (K): C 172.500 172.500 173.787 -1.287 RESID 122 (K): CA 55.700 55.700 55.699 0.001 RESID 122 (K): CB 35.660 35.660 35.898 -0.238 RESID 122 (K): H 7.410 7.410 7.795 -0.385 RESID 123 (V): N 121.500 121.500 120.933 0.567 RESID 123 (V): HA 4.820 4.820 4.540 0.280 RESID 123 (V): C 173.400 173.400 175.150 -1.750 RESID 123 (V): CA 60.690 60.690 61.277 -0.587 RESID 123 (V): CB 34.150 34.150 34.039 0.111 RESID 123 (V): H 7.730 7.730 8.430 -0.700 RESID 124 (L): N 126.600 126.600 129.165 -2.565 RESID 124 (L): HA 4.720 4.720 4.872 -0.152 RESID 124 (L): C 174.200 174.200 175.055 -0.855 RESID 124 (L): CA 53.380 53.380 54.033 -0.653 RESID 124 (L): CB 45.110 45.110 44.301 0.809 RESID 124 (L): H 9.060 9.060 8.441 0.619 RESID 125 (V): N 120.300 120.300 123.307 -3.007 RESID 125 (V): HA 4.670 4.670 4.530 0.140 RESID 125 (V): C 174.700 174.700 174.197 0.503 RESID 125 (V): CA 60.290 60.290 60.090 0.200 RESID 125 (V): CB 34.250 34.250 34.288 -0.038 RESID 125 (V): H 8.030 8.030 8.474 -0.444 RESID 126 (R): N 127.100 127.100 125.985 1.115 RESID 126 (R): HA 4.470 4.470 4.824 -0.354 RESID 126 (R): C 174.400 174.400 175.045 -0.645 RESID 126 (R): CA 55.830 55.830 54.782 1.048 RESID 126 (R): CB 31.300 31.300 32.957 -1.657 RESID 126 (R): H 8.630 8.630 8.556 0.074 RESID 127 (N): HA 4.290 4.290 4.350 -0.060 RESID 127 (N): C 172.600 172.600 174.709 -2.109 RESID 127 (N): CA 56.060 56.060 54.643 1.417 RESID 127 (N): CB 36.950 36.950 37.520 -0.570 RESID 128 (D): N 117.600 117.600 118.964 -1.364 RESID 128 (D): HA 4.450 4.450 4.457 -0.007 RESID 128 (D): C 174.000 174.000 174.926 -0.926 RESID 128 (D): CA 53.520 53.520 55.081 -1.561 RESID 128 (D): CB 39.810 39.810 40.415 -0.605 RESID 128 (D): H 8.560 8.560 8.573 -0.013 RESID 129 (L): N 121.500 121.500 121.197 0.303 RESID 129 (L): HA 5.070 5.070 4.816 0.254 RESID 129 (L): C 174.800 174.800 174.153 0.647 RESID 129 (L): CA 53.800 53.800 54.467 -0.667 RESID 129 (L): CB 45.120 45.120 45.572 -0.452 RESID 129 (L): H 7.730 7.730 7.545 0.185 RESID 130 (V): N 120.600 120.600 125.518 -4.918 RESID 130 (V): HA 4.710 4.710 4.830 -0.120 RESID 130 (V): C 173.500 173.500 173.094 0.406 RESID 130 (V): CA 60.520 60.520 59.572 0.948 RESID 130 (V): CB 33.750 33.750 35.969 -2.219 RESID 130 (V): H 8.410 8.410 8.306 0.104 RESID 131 (V): HA 4.600 4.600 4.743 -0.143 RESID 131 (V): CA 60.590 60.590 60.636 -0.046 RESID 131 (V): CB 33.860 33.860 35.486 -1.625 RESID 132 (I): HA 4.300 4.300 4.355 -0.055 RESID 132 (I): C 174.900 174.900 174.412 0.488 RESID 132 (I): CA 60.480 60.480 60.392 0.088 RESID 132 (I): CB 40.050 40.050 40.300 -0.250 RESID 133 (I): N 126.200 126.200 126.970 -0.770 RESID 133 (I): HA 4.670 4.670 4.426 0.244 RESID 133 (I): C 174.200 174.200 174.140 0.060 RESID 133 (I): CA 59.930 59.930 58.642 1.288 RESID 133 (I): CB 39.120 39.120 37.890 1.230 RESID 133 (I): H 8.490 8.490 8.461 0.029 RESID 134 (D): N 130.100 130.100 125.721 4.379 RESID 134 (D): HA 4.950 4.950 5.184 -0.234 RESID 134 (D): C 174.600 174.600 176.487 -1.887 RESID 134 (D): CA 52.390 52.390 52.268 0.122 RESID 134 (D): CB 43.370 43.370 44.079 -0.709 RESID 134 (D): H 8.360 8.360 8.185 0.175 RESID 135 (E): N 118.000 118.000 121.457 -3.457 RESID 135 (E): HA 4.210 4.210 3.892 0.318 RESID 135 (E): C 176.200 176.200 177.356 -1.156 RESID 135 (E): CA 58.750 58.750 59.232 -0.482 RESID 135 (E): CB 30.290 30.290 29.780 0.510 RESID 135 (E): H 7.840 7.840 8.393 -0.553 RESID 136 (Q): N 115.200 115.200 116.715 -1.515 RESID 136 (Q): HA 4.870 4.870 4.234 0.636 RESID 136 (Q): C 174.900 174.900 175.573 -0.673 RESID 136 (Q): CA 55.500 55.500 56.989 -1.489 RESID 136 (Q): CB 30.930 30.930 29.969 0.961 RESID 136 (Q): H 8.860 8.860 8.083 0.777 RESID 137 (K): N 118.100 118.100 114.390 3.710 RESID 137 (K): HA 4.910 4.910 4.472 0.438 RESID 137 (K): C 172.400 172.400 173.559 -1.159 RESID 137 (K): CA 55.900 55.900 55.233 0.667 RESID 137 (K): CB 35.540 35.540 34.884 0.656 RESID 137 (K): H 8.260 8.260 8.054 0.206 RESID 138 (L): N 123.500 123.500 121.990 1.510 RESID 138 (L): HA 4.860 4.860 4.827 0.033 RESID 138 (L): C 174.400 174.400 175.827 -1.427 RESID 138 (L): CA 53.510 53.510 53.683 -0.173 RESID 138 (L): CB 44.960 44.960 44.791 0.169 RESID 138 (L): H 8.410 8.410 8.420 -0.010 RESID 139 (T): N 123.600 123.600 123.003 0.597 RESID 139 (T): HA 4.830 4.830 4.646 0.184 RESID 139 (T): C 171.400 171.400 172.529 -1.129 RESID 139 (T): CA 62.240 62.240 61.759 0.481 RESID 139 (T): CB 70.120 70.120 70.134 -0.014 RESID 139 (T): H 8.820 8.820 8.288 0.532 RESID 140 (L): N 130.500 130.500 128.895 1.605 RESID 140 (L): HA 5.030 5.030 4.611 0.419 RESID 140 (L): C 173.700 173.700 175.341 -1.641 RESID 140 (L): CA 53.380 53.380 54.211 -0.831 RESID 140 (L): CB 44.890 44.890 43.694 1.196 RESID 140 (L): H 9.250 9.250 8.629 0.621 RESID 141 (I): N 127.300 127.300 127.149 0.151 RESID 141 (I): HA 4.660 4.660 4.330 0.330 RESID 141 (I): C 174.200 174.200 173.887 0.313 RESID 141 (I): CA 59.510 59.510 60.435 -0.925 RESID 141 (I): CB 38.850 38.850 40.551 -1.702 RESID 141 (I): H 9.140 9.140 8.474 0.666 RESID 142 (R): N 126.500 126.500 128.954 -2.454 RESID 142 (R): HA 4.880 4.880 4.649 0.231 RESID 142 (R): C 175.100 175.100 175.689 -0.589 RESID 142 (R): CA 54.540 54.540 55.298 -0.758 RESID 142 (R): CB 31.500 31.500 31.940 -0.440 RESID 142 (R): H 8.550 8.550 8.710 -0.160 N HA C CA CB H RESID -1 (V): -5.047 -0.209 0.010 0.466 -0.156 -0.351 RESID 0 (I): -1.186 -0.375 0.120 0.850 -0.009 -0.187 RESID 1 (M): 0.046 -0.305 -0.528 -0.627 -0.903 -0.114 RESID 2 (S): -1.675 -0.035 0.772 0.177 -0.131 -0.556 RESID 3 (E): -1.727 -0.146 -0.622 -0.185 -0.559 0.744 RESID 4 (L): -0.880 -0.066 -0.494 -0.857 0.036 0.346 RESID 5 (K): -1.879 0.373 0.307 -0.199 0.285 0.452 RESID 6 (L): -1.360 0.209 -0.715 -0.343 1.601 0.529 RESID 7 (K): 0.627 0.514 ----- -0.611 0.800 0.636 RESID 8 (P): ----- -0.930 ----- -0.165 -2.421 ----- RESID 9 (L): 0.383 -0.141 ----- 1.238 -1.498 0.438 RESID 10 (P): ----- 0.062 ----- 0.603 -0.612 ----- RESID 11 (K): -3.133 -0.239 -0.290 -0.014 -0.833 -0.239 RESID 12 (V): 0.013 -0.015 -0.867 -1.244 0.241 -0.393 RESID 13 (E): 0.477 -0.089 0.159 -0.587 -0.186 -0.155 RESID 14 (L): -2.444 0.031 ----- -0.411 -0.419 0.210 RESID 15 (P): ----- 0.165 ----- -0.567 -0.273 ----- RESID 16 (P): ----- 0.168 ----- -0.623 -0.049 ----- RESID 17 (D): -0.553 0.061 -0.459 -0.977 -0.305 -0.209 RESID 18 (F): -2.382 0.027 0.064 -0.901 -0.191 0.140 RESID 19 (V): -1.714 -0.182 -1.267 -0.344 -0.279 0.035 RESID 20 (D): -0.251 -0.071 -0.278 -0.185 -0.004 -0.069 RESID 21 (V): -0.185 -0.112 -0.192 -0.564 0.145 -0.225 RESID 22 (I): -1.032 -0.370 -1.468 1.419 1.314 0.007 RESID 23 (R): -2.209 -0.554 -0.800 0.609 -0.009 0.048 RESID 24 (I): -2.347 0.022 0.886 -0.357 0.253 -0.319 RESID 25 (K): 0.875 0.074 0.386 -1.351 -0.795 0.315 RESID 26 (L): -0.881 0.019 -1.276 -1.661 0.460 0.040 RESID 27 (Q): 1.923 -0.412 0.345 0.975 -0.415 -0.380 RESID 28 (G): -0.074 ----- 0.088 0.212 ----- 0.154 RESID 29 (K): -0.101 -0.332 -0.247 1.107 -0.867 0.483 RESID 30 (T): 1.503 0.195 0.496 0.714 -0.850 0.074 RESID 31 (V): 2.734 -0.046 -0.629 -0.301 1.303 0.215 RESID 32 (R): -0.618 -0.096 0.114 -0.643 -0.503 -0.399 RESID 33 (T): 1.352 -0.391 -0.714 0.868 0.675 -0.194 RESID 34 (G): 1.730 ----- -0.236 0.213 ----- 0.392 RESID 35 (D): -0.665 -0.205 -0.702 0.086 -0.297 0.225 RESID 36 (V): -1.484 0.232 0.447 0.199 -0.952 -0.062 RESID 37 (I): -3.554 0.104 -0.439 -1.481 0.461 0.472 RESID 38 (G): -0.666 ----- -0.636 0.303 ----- 0.237 RESID 39 (I): -0.951 -0.023 -0.779 -0.906 -0.255 0.705 RESID 40 (S): -0.757 0.142 0.045 0.139 -0.518 -0.162 RESID 41 (I): -0.783 -0.127 -0.534 -0.676 -0.500 0.439 RESID 42 (L): -0.856 -0.068 -0.050 0.181 -0.942 0.236 RESID 43 (G): -1.325 ----- 0.173 0.206 ----- -0.427 RESID 44 (K): 0.651 -0.016 -0.190 -1.226 -0.445 0.088 RESID 45 (E): -3.872 -0.298 0.399 0.743 -0.689 -0.191 RESID 46 (V): 3.172 -0.202 0.799 1.426 0.321 0.547 RESID 47 (K): -3.139 0.425 -0.072 0.950 1.607 -0.605 RESID 48 (F): -5.654 -0.194 -0.875 -0.092 1.416 0.644 RESID 49 (K): -1.373 0.056 0.590 -0.724 -0.745 0.549 RESID 50 (V): -0.652 0.148 -0.973 -1.162 -0.389 1.042 RESID 51 (V): 2.537 -0.212 0.429 -0.969 -0.136 -0.164 RESID 52 (Q): -0.655 -0.297 -1.235 1.251 0.313 -0.067 RESID 53 (A): 2.851 0.063 -0.828 0.080 -1.575 -0.219 RESID 54 (Y): 0.012 -0.505 ----- -1.160 -0.691 0.460 RESID 55 (P): ----- -0.210 ----- 1.118 1.136 ----- RESID 56 (S): -8.094 -0.146 ----- -1.718 0.158 -0.718 RESID 57 (P): ----- 0.444 ----- 0.167 2.586 ----- RESID 58 (L): -2.962 -0.246 -0.777 -0.055 -1.074 0.596 RESID 59 (R): -0.601 0.383 0.345 -0.957 -1.167 -0.431 RESID 60 (V): 0.133 -0.661 0.487 2.785 -1.775 0.294 RESID 61 (E): 0.757 0.227 0.267 -0.403 0.065 -0.002 RESID 62 (D): -0.066 -0.125 0.730 0.604 -0.201 -0.120 RESID 63 (R): -4.170 -0.152 0.389 -0.363 0.228 -0.350 RESID 64 (T): 2.307 -0.433 -0.345 0.630 -0.446 0.101 RESID 65 (K): 3.484 -0.217 -0.506 0.334 -0.379 0.298 RESID 66 (I): 2.382 -0.017 -1.432 -0.306 -1.826 -0.186 RESID 67 (T): 0.808 -0.267 0.106 -0.469 -0.229 0.509 RESID 68 (L): -0.417 0.167 0.495 -0.940 -0.974 0.187 RESID 69 (V): -3.425 0.022 ----- -1.378 0.273 0.441 RESID 70 (T): -3.876 0.021 ----- -0.150 0.448 -0.073 RESID 72 (P): ----- -0.617 ----- 1.806 1.893 ----- RESID 73 (V): 0.125 0.502 -1.576 -1.879 0.965 -0.643 RESID 74 (D): 3.389 0.146 -1.562 -0.300 2.397 -0.028 RESID 75 (V): -2.345 0.361 -0.593 -0.130 0.443 -0.660 RESID 76 (L): 2.270 0.089 -1.831 -0.745 1.134 0.769 RESID 77 (E): -3.772 0.791 -0.213 -1.708 2.237 -0.524 RESID 78 (A): -0.747 0.106 -1.329 -0.808 0.609 0.543 RESID 79 (K): ----- 0.123 -0.885 -0.236 -1.766 ----- RESID 80 (I): 2.577 -0.183 -2.130 0.025 1.955 -1.140 RESID 81 (K): ----- -0.316 ----- 0.236 -0.347 ----- RESID 82 (G): 0.028 ----- 0.401 2.292 ----- -0.525 RESID 83 (I): 2.115 -0.571 -1.403 2.790 -0.524 0.318 RESID 84 (K): 0.791 0.182 -1.298 -1.295 0.539 0.424 RESID 85 (D): 0.443 -0.132 -0.524 -0.742 -0.762 0.220 RESID 86 (V): -2.228 0.689 -2.821 -1.583 1.142 -0.268 RESID 87 (I): -1.107 -0.211 -0.808 0.063 1.127 0.503 RESID 88 (L): -3.477 0.338 -0.623 -1.304 -0.938 -0.605 RESID 89 (D): 2.091 -0.141 -2.126 0.044 0.684 -0.307 RESID 90 (E): -2.540 -0.213 ----- -0.279 -0.589 0.050 RESID 91 (N): ----- -0.633 0.343 1.434 -0.243 ----- RESID 92 (L): -2.335 0.369 0.898 -1.588 1.096 -0.710 RESID 93 (I): -2.334 -0.094 -0.190 0.371 -0.115 -0.049 RESID 94 (V): 0.129 -0.050 -0.520 0.090 -1.935 0.557 RESID 95 (V): 0.814 0.091 -1.317 -0.233 -0.535 0.827 RESID 96 (I): -1.253 0.311 1.454 -0.412 0.728 -0.169 RESID 97 (T): 0.446 0.409 0.716 -0.271 0.290 0.535 RESID 98 (E): -2.702 0.158 -1.232 -1.066 -0.032 0.867 RESID 99 (E): ----- -0.096 -1.533 2.219 0.797 ----- RESID 100 (N): -1.986 -0.260 0.279 -0.181 -0.622 -0.031 RESID 101 (E): -2.444 0.362 0.637 0.043 -1.978 -0.157 RESID 102 (V): -1.576 0.221 -0.712 -0.089 0.760 0.053 RESID 103 (L): -0.884 -0.513 -0.943 0.166 ----- 0.636 RESID 104 (I): 1.281 -0.047 -0.906 -0.108 -0.872 0.161 RESID 105 (F): 1.518 -0.117 0.668 -0.384 0.952 0.253 RESID 106 (N): -2.555 0.445 -0.173 -0.538 -1.039 -0.549 RESID 107 (Q): -5.159 -0.134 -2.056 -1.389 -1.297 -0.682 RESID 108 (N): -0.139 0.038 -1.308 -0.761 0.607 -0.767 RESID 109 (L): -2.836 -0.272 -0.569 -0.308 -0.454 0.502 RESID 110 (E): -1.338 -0.249 -0.224 0.177 -3.160 -0.594 RESID 111 (E): 2.993 -0.185 -0.643 -1.008 0.907 -0.583 RESID 112 (L): 1.514 -0.196 -0.471 -0.461 -1.169 0.906 RESID 113 (Y): -3.146 -0.327 -1.281 0.264 -0.389 -0.206 RESID 114 (R): 1.417 0.102 -1.132 -0.309 0.250 -1.347 RESID 115 (G): 0.339 ----- 6.913 -0.629 ----- -0.049 RESID 116 (K): ----- 0.278 -0.434 0.260 -0.599 ----- RESID 117 (F): 2.253 -0.283 -2.342 -0.059 0.442 -0.364 RESID 119 (N): ----- -0.145 -0.753 -0.379 -0.182 ----- RESID 120 (L): -1.307 -0.210 -0.807 -0.164 0.614 -0.689 RESID 121 (N): 0.337 0.038 -1.132 -0.437 -0.683 0.237 RESID 122 (K): -2.059 -0.110 -1.287 0.001 -0.238 -0.385 RESID 123 (V): 0.567 0.280 -1.750 -0.587 0.111 -0.700 RESID 124 (L): -2.565 -0.152 -0.855 -0.653 0.809 0.619 RESID 125 (V): -3.007 0.140 0.503 0.200 -0.038 -0.444 RESID 126 (R): 1.115 -0.354 -0.645 1.048 -1.657 0.074 RESID 127 (N): ----- -0.060 -2.109 1.417 -0.570 ----- RESID 128 (D): -1.364 -0.007 -0.926 -1.561 -0.605 -0.013 RESID 129 (L): 0.303 0.254 0.647 -0.667 -0.452 0.185 RESID 130 (V): -4.918 -0.120 0.406 0.948 -2.219 0.104 RESID 131 (V): ----- -0.143 ----- -0.046 -1.625 ----- RESID 132 (I): ----- -0.055 0.488 0.088 -0.250 ----- RESID 133 (I): -0.770 0.244 0.060 1.288 1.230 0.029 RESID 134 (D): 4.379 -0.234 -1.887 0.122 -0.709 0.175 RESID 135 (E): -3.457 0.318 -1.156 -0.482 0.510 -0.553 RESID 136 (Q): -1.515 0.636 -0.673 -1.489 0.961 0.777 RESID 137 (K): 3.710 0.438 -1.159 0.667 0.656 0.206 RESID 138 (L): 1.510 0.033 -1.427 -0.173 0.169 -0.010 RESID 139 (T): 0.597 0.184 -1.129 0.481 -0.014 0.532 RESID 140 (L): 1.605 0.419 -1.641 -0.831 1.196 0.621 RESID 141 (I): 0.151 0.330 0.313 -0.925 -1.702 0.666 RESID 142 (R): -2.454 0.231 -0.589 -0.758 -0.440 -0.160 DATA CS_STAT_INFO N RMS: 2.258 ppm Count: 127 Average Difference: 0.655 +/- 2.170 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 150 Average Difference: 0.015 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 1.134 ppm Count: 125 Average Difference: 0.439 +/- 1.050 ppm DATA CS_STAT_INFO CA RMS: 0.894 ppm Count: 143 Average Difference: 0.135 +/- 0.886 ppm DATA CS_STAT_INFO CB RMS: 0.987 ppm Count: 135 Average Difference: 0.110 +/- 0.984 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 127 Average Difference: -0.035 +/- 0.457 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID -2 (G): N 110.000 110.000 111.927 -1.927 RESID -2 (G): CA 45.150 45.150 44.643 0.507 RESID -2 (G): H 8.390 8.390 8.079 0.311 RESID -1 (V): N 119.730 119.730 122.373 -2.643 RESID -1 (V): HA 4.040 4.040 4.197 -0.157 RESID -1 (V): C 175.880 175.880 175.968 -0.088 RESID -1 (V): CA 62.110 62.110 61.795 0.315 RESID -1 (V): CB 32.760 32.760 33.023 -0.263 RESID -1 (V): H 7.870 7.870 8.176 -0.306 RESID 0 (I): N 125.570 125.570 127.288 -1.718 RESID 0 (I): HA 4.090 4.090 4.453 -0.363 RESID 0 (I): C 175.850 175.850 175.589 0.261 RESID 0 (I): CA 60.800 60.800 60.528 0.272 RESID 0 (I): CB 38.470 38.470 38.509 -0.039 RESID 0 (I): H 8.230 8.230 8.387 -0.157 RESID 1 (M): N 125.930 125.930 125.481 0.449 RESID 1 (M): HA 4.540 4.540 4.869 -0.329 RESID 1 (M): C 174.830 174.830 175.524 -0.694 RESID 1 (M): CA 54.790 54.790 55.460 -0.670 RESID 1 (M): CB 32.640 32.640 33.420 -0.780 RESID 1 (M): H 8.370 8.370 8.546 -0.176 RESID 2 (S): N 116.400 116.400 117.412 -1.012 RESID 2 (S): HA 5.030 5.030 5.190 -0.160 RESID 2 (S): C 174.330 174.330 173.532 0.798 RESID 2 (S): CA 57.320 57.320 57.148 0.172 RESID 2 (S): CB 64.790 64.790 65.739 -0.949 RESID 2 (S): H 7.990 7.990 8.467 -0.477 RESID 3 (E): N 123.670 123.670 124.348 -0.678 RESID 3 (E): HA 5.250 5.250 5.407 -0.157 RESID 3 (E): C 172.980 172.980 173.640 -0.660 RESID 3 (E): CA 55.390 55.390 55.700 -0.310 RESID 3 (E): CB 33.910 33.910 34.409 -0.499 RESID 3 (E): H 9.430 9.430 8.637 0.793 RESID 4 (L): N 125.350 125.350 125.636 -0.286 RESID 4 (L): HA 4.870 4.870 5.041 -0.171 RESID 4 (L): C 174.000 174.000 174.457 -0.457 RESID 4 (L): CA 53.020 53.020 53.914 -0.894 RESID 4 (L): CB 46.040 46.040 46.265 -0.225 RESID 4 (L): H 8.930 8.930 8.577 0.353 RESID 5 (K): N 124.640 124.640 125.961 -1.321 RESID 5 (K): HA 5.360 5.360 5.090 0.270 RESID 5 (K): C 175.660 175.660 175.407 0.253 RESID 5 (K): CA 54.940 54.940 55.037 -0.097 RESID 5 (K): CB 34.280 34.280 34.151 0.129 RESID 5 (K): H 8.840 8.840 8.324 0.516 RESID 6 (L): N 123.460 123.460 124.719 -1.259 RESID 6 (L): HA 5.430 5.430 5.223 0.207 RESID 6 (L): C 174.630 174.630 175.366 -0.736 RESID 6 (L): CA 52.900 52.900 53.279 -0.379 RESID 6 (L): CB 46.910 46.910 45.295 1.615 RESID 6 (L): H 8.820 8.820 8.277 0.543 RESID 7 (K): N 122.230 122.230 121.259 0.971 RESID 7 (K): HA 5.490 5.490 4.986 0.504 RESID 7 (K): CA 52.270 52.270 52.986 -0.716 RESID 7 (K): CB 37.500 37.500 36.880 0.620 RESID 7 (K): H 9.110 9.110 8.484 0.626 RESID 8 (P): HA 4.100 4.100 5.181 -1.081 RESID 8 (P): CA 62.440 62.440 62.574 -0.134 RESID 8 (P): CB 30.640 30.640 33.103 -2.463 RESID 9 (L): N 123.250 123.250 122.630 0.620 RESID 9 (L): HA 4.320 4.320 4.475 -0.155 RESID 9 (L): CA 57.680 57.680 56.462 1.218 RESID 9 (L): CB 38.760 38.760 40.077 -1.317 RESID 9 (L): H 8.490 8.490 8.109 0.381 RESID 10 (P): HA 4.530 4.530 4.478 0.052 RESID 10 (P): CA 62.880 62.880 62.124 0.756 RESID 10 (P): CB 31.420 31.420 32.192 -0.772 RESID 11 (K): N 119.160 119.160 122.198 -3.038 RESID 11 (K): HA 4.110 4.110 4.324 -0.214 RESID 11 (K): C 175.680 175.680 175.620 0.060 RESID 11 (K): CA 56.210 56.210 56.167 0.042 RESID 11 (K): CB 30.660 30.660 32.144 -1.484 RESID 11 (K): H 8.180 8.180 8.390 -0.210 RESID 12 (V): N 121.820 121.820 124.023 -2.203 RESID 12 (V): HA 4.280 4.280 4.303 -0.023 RESID 12 (V): C 173.690 173.690 174.901 -1.211 RESID 12 (V): CA 59.830 59.830 60.901 -1.071 RESID 12 (V): CB 34.550 34.550 35.095 -0.545 RESID 12 (V): H 7.530 7.530 8.181 -0.651 RESID 13 (E): N 125.610 125.610 124.414 1.196 RESID 13 (E): HA 4.330 4.330 4.475 -0.145 RESID 13 (E): C 175.390 175.390 175.438 -0.048 RESID 13 (E): CA 55.220 55.220 55.819 -0.599 RESID 13 (E): CB 29.970 29.970 30.186 -0.217 RESID 13 (E): H 8.270 8.270 8.532 -0.262 RESID 14 (L): N 125.880 125.880 126.596 -0.716 RESID 14 (L): HA 4.520 4.520 4.542 -0.022 RESID 14 (L): CA 51.660 51.660 51.994 -0.334 RESID 14 (L): CB 41.750 41.750 41.770 -0.021 RESID 14 (L): H 8.480 8.480 8.303 0.177 RESID 15 (P): HA 4.760 4.760 4.628 0.132 RESID 15 (P): CA 61.330 61.330 61.926 -0.596 RESID 15 (P): CB 31.060 31.060 31.373 -0.313 RESID 16 (P): HA 4.390 4.390 4.244 0.146 RESID 16 (P): CA 64.550 64.550 65.036 -0.486 RESID 16 (P): CB 31.770 31.770 31.826 -0.056 RESID 17 (D): N 115.820 115.820 115.470 0.350 RESID 17 (D): HA 4.620 4.620 4.776 -0.156 RESID 17 (D): C 177.100 177.100 176.915 0.185 RESID 17 (D): CA 53.890 53.890 53.874 0.016 RESID 17 (D): CB 39.120 39.120 39.073 0.047 RESID 17 (D): H 8.560 8.560 8.721 -0.161 RESID 18 (F): N 119.610 119.610 122.363 -2.753 RESID 18 (F): HA 4.180 4.180 4.155 0.025 RESID 18 (F): C 176.740 176.740 176.840 -0.100 RESID 18 (F): CA 61.020 61.020 61.795 -0.776 RESID 18 (F): CB 39.230 39.230 39.344 -0.115 RESID 18 (F): H 7.940 7.940 7.855 0.085 RESID 19 (V): N 116.370 116.370 118.993 -2.623 RESID 19 (V): HA 3.350 3.350 3.644 -0.294 RESID 19 (V): C 176.400 176.400 177.306 -0.906 RESID 19 (V): CA 66.510 66.510 66.046 0.464 RESID 19 (V): CB 31.020 31.020 31.214 -0.194 RESID 19 (V): H 8.010 8.010 8.322 -0.312 RESID 20 (D): N 119.190 119.190 119.467 -0.277 RESID 20 (D): HA 4.310 4.310 4.335 -0.025 RESID 20 (D): C 178.360 178.360 179.056 -0.696 RESID 20 (D): CA 57.110 57.110 57.812 -0.702 RESID 20 (D): CB 40.450 40.450 40.278 0.172 RESID 20 (D): H 7.420 7.420 7.534 -0.114 RESID 21 (V): N 119.830 119.830 120.178 -0.348 RESID 21 (V): HA 3.510 3.510 3.644 -0.134 RESID 21 (V): C 178.100 178.100 178.186 -0.086 RESID 21 (V): CA 65.570 65.570 65.977 -0.407 RESID 21 (V): CB 31.410 31.410 31.176 0.234 RESID 21 (V): H 7.190 7.190 7.435 -0.245 RESID 22 (I): N 118.490 118.490 119.419 -0.929 RESID 22 (I): HA 3.170 3.170 3.551 -0.381 RESID 22 (I): C 176.660 176.660 178.158 -1.498 RESID 22 (I): CA 65.220 65.220 63.695 1.525 RESID 22 (I): CB 37.500 37.500 36.142 1.358 RESID 22 (I): H 7.660 7.660 7.661 -0.001 RESID 23 (R): N 118.260 118.260 120.556 -2.296 RESID 23 (R): HA 3.380 3.380 3.937 -0.557 RESID 23 (R): C 178.060 178.060 178.859 -0.799 RESID 23 (R): CA 60.570 60.570 60.001 0.569 RESID 23 (R): CB 30.070 30.070 30.106 -0.036 RESID 23 (R): H 7.830 7.830 7.902 -0.072 RESID 24 (I): N 116.750 116.750 119.099 -2.349 RESID 24 (I): HA 3.720 3.720 3.764 -0.044 RESID 24 (I): C 179.090 179.090 178.064 1.026 RESID 24 (I): CA 64.060 64.060 64.583 -0.523 RESID 24 (I): CB 38.030 38.030 37.834 0.196 RESID 24 (I): H 7.350 7.350 7.675 -0.325 RESID 25 (K): N 118.700 118.700 118.005 0.695 RESID 25 (K): HA 4.090 4.090 4.006 0.084 RESID 25 (K): C 178.560 178.560 178.220 0.340 RESID 25 (K): CA 57.650 57.650 59.076 -1.426 RESID 25 (K): CB 32.090 32.090 32.872 -0.782 RESID 25 (K): H 7.880 7.880 7.532 0.348 RESID 26 (L): N 116.380 116.380 117.060 -0.680 RESID 26 (L): HA 4.230 4.230 4.233 -0.003 RESID 26 (L): C 175.880 175.880 177.175 -1.295 RESID 26 (L): CA 54.090 54.090 55.660 -1.570 RESID 26 (L): CB 43.310 43.310 42.843 0.467 RESID 26 (L): H 7.860 7.860 7.824 0.036 RESID 27 (Q): N 119.210 119.210 117.365 1.845 RESID 27 (Q): HA 3.530 3.530 3.926 -0.396 RESID 27 (Q): C 177.480 177.480 177.145 0.335 RESID 27 (Q): CA 58.370 58.370 57.412 0.958 RESID 27 (Q): CB 28.300 28.300 28.761 -0.461 RESID 27 (Q): H 7.190 7.190 7.671 -0.481 RESID 28 (G): N 113.490 113.490 113.321 0.169 RESID 28 (G): C 174.070 174.070 174.395 -0.325 RESID 28 (G): CA 45.280 45.280 44.907 0.373 RESID 28 (G): H 8.940 8.940 8.602 0.338 RESID 29 (K): N 122.060 122.060 122.612 -0.552 RESID 29 (K): HA 4.400 4.400 4.600 -0.200 RESID 29 (K): C 175.560 175.560 175.496 0.064 RESID 29 (K): CA 55.660 55.660 55.389 0.271 RESID 29 (K): CB 32.870 32.870 33.992 -1.121 RESID 29 (K): H 8.350 8.350 7.796 0.554 RESID 30 (T): N 118.150 118.150 116.988 1.162 RESID 30 (T): HA 5.330 5.330 5.008 0.322 RESID 30 (T): C 174.860 174.860 174.282 0.578 RESID 30 (T): CA 62.040 62.040 61.705 0.335 RESID 30 (T): CB 69.420 69.420 69.954 -0.534 RESID 30 (T): H 8.410 8.410 8.279 0.131 RESID 31 (V): N 122.510 122.510 120.956 1.554 RESID 31 (V): HA 4.570 4.570 4.579 -0.009 RESID 31 (V): C 172.970 172.970 173.559 -0.589 RESID 31 (V): CA 59.450 59.450 59.846 -0.396 RESID 31 (V): CB 35.880 35.880 34.973 0.907 RESID 31 (V): H 9.140 9.140 8.990 0.150 RESID 32 (R): N 120.640 120.640 121.918 -1.278 RESID 32 (R): HA 4.750 4.750 4.833 -0.083 RESID 32 (R): C 175.650 175.650 174.959 0.691 RESID 32 (R): CA 53.650 53.650 54.442 -0.792 RESID 32 (R): CB 33.870 33.870 34.296 -0.426 RESID 32 (R): H 8.420 8.420 8.894 -0.474 RESID 33 (T): N 118.590 118.590 118.876 -0.286 RESID 33 (T): HA 3.410 3.410 3.904 -0.494 RESID 33 (T): C 175.020 175.020 175.472 -0.452 RESID 33 (T): CA 65.660 65.660 65.166 0.494 RESID 33 (T): CB 69.400 69.400 68.589 0.811 RESID 33 (T): H 8.370 8.370 8.541 -0.171 RESID 34 (G): N 117.350 117.350 115.711 1.639 RESID 34 (G): C 174.350 174.350 174.420 -0.070 RESID 34 (G): CA 45.000 45.000 44.768 0.232 RESID 34 (G): H 9.090 9.090 8.591 0.499 RESID 35 (D): N 122.240 122.240 122.373 -0.133 RESID 35 (D): HA 4.470 4.470 4.764 -0.294 RESID 35 (D): C 174.570 174.570 175.441 -0.871 RESID 35 (D): CA 55.570 55.570 55.221 0.349 RESID 35 (D): CB 41.680 41.680 41.846 -0.166 RESID 35 (D): H 8.010 8.010 7.838 0.172 RESID 36 (V): N 119.860 119.860 120.681 -0.821 RESID 36 (V): HA 4.950 4.950 4.790 0.160 RESID 36 (V): C 176.330 176.330 175.905 0.425 RESID 36 (V): CA 61.710 61.710 61.178 0.532 RESID 36 (V): CB 32.900 32.900 33.660 -0.760 RESID 36 (V): H 8.330 8.330 8.345 -0.014 RESID 37 (I): N 124.990 124.990 127.714 -2.724 RESID 37 (I): HA 4.630 4.630 4.500 0.130 RESID 37 (I): C 174.400 174.400 174.762 -0.362 RESID 37 (I): CA 58.990 58.990 60.502 -1.512 RESID 37 (I): CB 41.810 41.810 41.135 0.675 RESID 37 (I): H 9.160 9.160 8.692 0.468 RESID 38 (G): N 112.060 112.060 112.882 -0.822 RESID 38 (G): C 172.920 172.920 173.580 -0.660 RESID 38 (G): CA 44.580 44.580 44.329 0.251 RESID 38 (G): H 8.660 8.660 8.428 0.232 RESID 39 (I): N 123.220 123.220 124.030 -0.810 RESID 39 (I): HA 4.370 4.370 4.463 -0.093 RESID 39 (I): C 174.500 174.500 175.370 -0.870 RESID 39 (I): CA 59.550 59.550 60.465 -0.915 RESID 39 (I): CB 41.300 41.300 41.816 -0.516 RESID 39 (I): H 8.810 8.810 8.071 0.739 RESID 40 (S): N 121.430 121.430 122.569 -1.139 RESID 40 (S): HA 4.830 4.830 4.873 -0.043 RESID 40 (S): C 174.130 174.130 173.988 0.142 RESID 40 (S): CA 57.770 57.770 57.931 -0.161 RESID 40 (S): CB 63.040 63.040 63.590 -0.550 RESID 40 (S): H 8.540 8.540 8.681 -0.141 RESID 41 (I): N 127.060 127.060 126.606 0.454 RESID 41 (I): HA 4.290 4.290 4.393 -0.103 RESID 41 (I): C 175.280 175.280 175.843 -0.563 RESID 41 (I): CA 60.250 60.250 59.273 0.977 RESID 41 (I): CB 39.840 39.840 38.370 1.470 RESID 41 (I): H 8.930 8.930 8.602 0.328 RESID 42 (L): N 126.770 126.770 129.542 -2.772 RESID 42 (L): HA 3.890 3.890 3.983 -0.093 RESID 42 (L): C 177.130 177.130 176.768 0.362 RESID 42 (L): CA 55.560 55.560 55.385 0.176 RESID 42 (L): CB 39.370 39.370 41.444 -2.074 RESID 42 (L): H 9.380 9.380 8.894 0.486 RESID 43 (G): N 103.820 103.820 104.668 -0.848 RESID 43 (G): C 173.690 173.690 173.568 0.122 RESID 43 (G): CA 45.340 45.340 44.970 0.370 RESID 43 (G): H 8.310 8.310 8.524 -0.214 RESID 44 (K): N 121.160 121.160 120.358 0.802 RESID 44 (K): HA 4.560 4.560 4.524 0.036 RESID 44 (K): C 174.550 174.550 174.906 -0.356 RESID 44 (K): CA 54.140 54.140 55.131 -0.991 RESID 44 (K): CB 34.620 34.620 34.938 -0.318 RESID 44 (K): H 7.730 7.730 7.624 0.106 RESID 45 (E): N 124.090 124.090 126.692 -2.602 RESID 45 (E): HA 4.280 4.280 4.406 -0.126 RESID 45 (E): C 175.730 175.730 175.603 0.127 RESID 45 (E): CA 56.730 56.730 56.069 0.661 RESID 45 (E): CB 30.070 30.070 30.647 -0.577 RESID 45 (E): H 8.490 8.490 8.674 -0.184 RESID 46 (V): N 129.960 129.960 127.241 2.719 RESID 46 (V): HA 4.030 4.030 4.277 -0.247 RESID 46 (V): C 174.610 174.610 173.595 1.015 RESID 46 (V): CA 61.680 61.680 60.173 1.507 RESID 46 (V): CB 33.880 33.880 33.647 0.233 RESID 46 (V): H 8.920 8.920 8.378 0.542 RESID 47 (K): N 124.790 124.790 128.102 -3.312 RESID 47 (K): HA 5.120 5.120 4.657 0.463 RESID 47 (K): C 175.380 175.380 175.390 -0.010 RESID 47 (K): CA 55.200 55.200 55.154 0.046 RESID 47 (K): CB 34.670 34.670 33.641 1.029 RESID 47 (K): H 7.860 7.860 8.422 -0.562 RESID 48 (F): N 118.270 118.270 123.865 -5.595 RESID 48 (F): HA 4.960 4.960 5.128 -0.168 RESID 48 (F): C 173.950 173.950 174.919 -0.969 RESID 48 (F): CA 55.910 55.910 55.886 0.023 RESID 48 (F): CB 42.950 42.950 41.230 1.720 RESID 48 (F): H 9.270 9.270 8.648 0.622 RESID 49 (K): N 121.960 121.960 123.211 -1.251 RESID 49 (K): HA 4.910 4.910 4.861 0.049 RESID 49 (K): C 176.230 176.230 175.612 0.618 RESID 49 (K): CA 53.910 53.910 54.655 -0.745 RESID 49 (K): CB 35.170 35.170 35.903 -0.733 RESID 49 (K): H 9.170 9.170 8.702 0.468 RESID 50 (V): N 127.140 127.140 127.479 -0.339 RESID 50 (V): HA 4.170 4.170 4.054 0.116 RESID 50 (V): C 175.500 175.500 176.559 -1.059 RESID 50 (V): CA 61.980 61.980 62.919 -0.939 RESID 50 (V): CB 29.490 29.490 29.861 -0.371 RESID 50 (V): H 9.400 9.400 8.291 1.109 RESID 51 (V): N 132.840 132.840 130.439 2.401 RESID 51 (V): HA 3.650 3.650 3.877 -0.227 RESID 51 (V): C 176.440 176.440 176.194 0.246 RESID 51 (V): CA 64.930 64.930 65.697 -0.767 RESID 51 (V): CB 32.130 32.130 32.181 -0.051 RESID 51 (V): H 8.390 8.390 8.557 -0.167 RESID 52 (Q): N 114.500 114.500 114.224 0.276 RESID 52 (Q): HA 4.270 4.270 4.585 -0.315 RESID 52 (Q): C 172.290 172.290 173.441 -1.151 RESID 52 (Q): CA 56.640 56.640 55.119 1.521 RESID 52 (Q): CB 32.630 32.630 33.323 -0.693 RESID 52 (Q): H 7.470 7.470 7.570 -0.100 RESID 53 (A): N 131.410 131.410 123.690 7.720 RESID 53 (A): HA 4.830 4.830 4.923 -0.093 RESID 53 (A): C 174.270 174.270 174.860 -0.590 RESID 53 (A): CA 50.800 50.800 50.719 0.081 RESID 53 (A): CB 20.100 20.100 22.575 -2.475 RESID 53 (A): H 8.200 8.200 8.516 -0.316 RESID 54 (Y): N 124.140 124.140 123.551 0.589 RESID 54 (Y): HA 4.540 4.540 5.012 -0.472 RESID 54 (Y): CA 54.270 54.270 55.584 -1.314 RESID 54 (Y): CB 41.360 41.360 42.081 -0.721 RESID 54 (Y): H 8.860 8.860 8.606 0.254 RESID 55 (P): HA 4.120 4.120 4.279 -0.159 RESID 55 (P): CA 63.450 63.450 62.293 1.157 RESID 55 (P): CB 34.170 34.170 32.595 1.575 RESID 56 (S): N 106.200 106.200 114.965 -8.765 RESID 56 (S): HA 4.720 4.720 4.723 -0.003 RESID 56 (S): CA 54.250 54.250 56.427 -2.177 RESID 56 (S): CB 64.530 64.530 63.813 0.717 RESID 56 (S): H 7.380 7.380 8.167 -0.787 RESID 57 (P): HA 4.880 4.880 4.410 0.470 RESID 57 (P): CA 62.990 62.990 62.781 0.209 RESID 57 (P): CB 35.220 35.220 32.748 2.472 RESID 58 (L): N 120.480 120.480 121.461 -0.981 RESID 58 (L): HA 4.430 4.430 4.689 -0.259 RESID 58 (L): C 174.570 174.570 174.870 -0.300 RESID 58 (L): CA 53.900 53.900 54.377 -0.477 RESID 58 (L): CB 44.210 44.210 46.211 -2.001 RESID 58 (L): H 8.960 8.960 8.445 0.515 RESID 59 (R): N 125.180 125.180 125.566 -0.386 RESID 59 (R): HA 4.930 4.930 4.588 0.342 RESID 59 (R): C 175.460 175.460 175.471 -0.011 RESID 59 (R): CA 54.040 54.040 54.970 -0.930 RESID 59 (R): CB 30.550 30.550 31.739 -1.189 RESID 59 (R): H 8.130 8.130 8.546 -0.416 RESID 60 (V): N 128.170 128.170 128.151 0.019 RESID 60 (V): HA 3.410 3.410 4.041 -0.631 RESID 60 (V): C 175.460 175.460 174.750 0.710 RESID 60 (V): CA 65.210 65.210 63.114 2.096 RESID 60 (V): CB 29.840 29.840 32.050 -2.210 RESID 60 (V): H 8.450 8.450 8.158 0.292 RESID 61 (E): N 127.670 127.670 126.755 0.915 RESID 61 (E): HA 4.870 4.870 4.600 0.270 RESID 61 (E): C 176.960 176.960 176.593 0.367 RESID 61 (E): CA 54.330 54.330 54.667 -0.337 RESID 61 (E): CB 33.280 33.280 33.215 0.065 RESID 61 (E): H 8.620 8.620 7.971 0.649 RESID 62 (D): N 121.140 121.140 121.179 -0.039 RESID 62 (D): HA 4.150 4.150 4.302 -0.152 RESID 62 (D): C 177.460 177.460 177.136 0.324 RESID 62 (D): CA 57.620 57.620 57.595 0.025 RESID 62 (D): CB 40.360 40.360 40.888 -0.528 RESID 62 (D): H 8.700 8.700 8.833 -0.133 RESID 63 (R): N 112.890 112.890 116.052 -3.162 RESID 63 (R): HA 4.280 4.280 4.409 -0.129 RESID 63 (R): C 176.510 176.510 176.517 -0.007 RESID 63 (R): CA 55.450 55.450 55.988 -0.538 RESID 63 (R): CB 29.990 29.990 29.586 0.404 RESID 63 (R): H 7.760 7.760 8.153 -0.393 RESID 64 (T): N 120.650 120.650 118.257 2.393 RESID 64 (T): HA 4.020 4.020 4.436 -0.416 RESID 64 (T): C 173.810 173.810 174.113 -0.303 RESID 64 (T): CA 64.060 64.060 63.025 1.035 RESID 64 (T): CB 69.350 69.350 70.066 -0.716 RESID 64 (T): H 7.700 7.700 7.610 0.090 RESID 65 (K): N 130.950 130.950 127.172 3.778 RESID 65 (K): HA 4.270 4.270 4.455 -0.185 RESID 65 (K): C 174.560 174.560 175.080 -0.520 RESID 65 (K): CA 56.280 56.280 56.153 0.127 RESID 65 (K): CB 33.120 33.120 33.517 -0.397 RESID 65 (K): H 8.520 8.520 8.333 0.187 RESID 66 (I): N 128.020 128.020 125.939 2.081 RESID 66 (I): HA 4.850 4.850 4.780 0.070 RESID 66 (I): C 174.650 174.650 175.962 -1.312 RESID 66 (I): CA 59.820 59.820 60.296 -0.476 RESID 66 (I): CB 38.280 38.280 39.762 -1.482 RESID 66 (I): H 8.430 8.430 8.572 -0.142 RESID 67 (T): N 123.870 123.870 122.577 1.293 RESID 67 (T): HA 4.470 4.470 4.749 -0.279 RESID 67 (T): C 172.760 172.760 172.565 0.195 RESID 67 (T): CA 60.740 60.740 60.969 -0.229 RESID 67 (T): CB 71.320 71.320 71.641 -0.322 RESID 67 (T): H 8.870 8.870 8.369 0.501 RESID 68 (L): N 127.070 127.070 126.315 0.755 RESID 68 (L): HA 5.140 5.140 4.998 0.142 RESID 68 (L): C 176.610 176.610 176.294 0.316 RESID 68 (L): CA 53.280 53.280 53.738 -0.458 RESID 68 (L): CB 42.600 42.600 43.416 -0.816 RESID 68 (L): H 8.820 8.820 8.544 0.276 RESID 69 (V): N 124.120 124.120 126.424 -2.304 RESID 69 (V): HA 4.260 4.260 4.365 -0.105 RESID 69 (V): CA 61.350 61.350 61.169 0.181 RESID 69 (V): CB 32.790 32.790 32.169 0.621 RESID 69 (V): H 8.800 8.800 8.288 0.512 RESID 70 (T): N 114.500 114.500 120.439 -5.939 RESID 70 (T): HA 4.410 4.410 4.332 0.078 RESID 70 (T): CA 60.800 60.800 60.769 0.031 RESID 70 (T): CB 69.650 69.650 70.005 -0.355 RESID 70 (T): H 8.160 8.160 8.310 -0.150 RESID 72 (P): HA 3.930 3.930 4.605 -0.675 RESID 72 (P): CA 64.520 64.520 62.009 2.511 RESID 72 (P): CB 34.140 34.140 33.225 0.915 RESID 73 (V): N 117.500 117.500 118.519 -1.019 RESID 73 (V): HA 4.520 4.520 3.998 0.522 RESID 73 (V): C 174.100 174.100 175.948 -1.848 RESID 73 (V): CA 60.010 60.010 61.608 -1.598 RESID 73 (V): CB 33.330 33.330 32.483 0.847 RESID 73 (V): H 7.410 7.410 8.105 -0.695 RESID 74 (D): N 124.500 124.500 124.690 -0.190 RESID 74 (D): HA 4.910 4.910 4.848 0.062 RESID 74 (D): C 174.000 174.000 175.539 -1.539 RESID 74 (D): CA 53.450 53.450 53.650 -0.200 RESID 74 (D): CB 43.350 43.350 41.621 1.729 RESID 74 (D): H 8.290 8.290 8.303 -0.013 RESID 75 (V): N 122.400 122.400 124.045 -1.645 RESID 75 (V): HA 4.690 4.690 4.335 0.355 RESID 75 (V): C 174.600 174.600 175.201 -0.601 RESID 75 (V): CA 61.200 61.200 61.332 -0.132 RESID 75 (V): CB 33.330 33.330 32.716 0.614 RESID 75 (V): H 7.780 7.780 8.436 -0.656 RESID 76 (L): N 130.300 130.300 127.881 2.419 RESID 76 (L): HA 4.720 4.720 4.636 0.084 RESID 76 (L): C 174.400 174.400 176.157 -1.757 RESID 76 (L): CA 53.630 53.630 54.487 -0.857 RESID 76 (L): CB 44.960 44.960 44.022 0.938 RESID 76 (L): H 9.200 9.200 8.419 0.781 RESID 77 (E): N 118.600 118.600 122.331 -3.731 RESID 77 (E): HA 5.320 5.320 4.537 0.783 RESID 77 (E): C 174.900 174.900 174.965 -0.065 RESID 77 (E): CA 54.090 54.090 55.791 -1.701 RESID 77 (E): CB 34.200 34.200 32.113 2.087 RESID 77 (E): H 8.010 8.010 8.514 -0.504 RESID 78 (A): N 124.500 124.500 124.950 -0.450 RESID 78 (A): HA 4.640 4.640 4.498 0.142 RESID 78 (A): C 175.500 175.500 177.003 -1.503 RESID 78 (A): CA 50.680 50.680 51.479 -0.799 RESID 78 (A): CB 20.810 20.810 20.322 0.488 RESID 78 (A): H 8.800 8.800 8.172 0.628 RESID 79 (K): HA 4.480 4.480 4.427 0.053 RESID 79 (K): C 174.700 174.700 175.556 -0.856 RESID 79 (K): CA 56.100 56.100 55.925 0.175 RESID 79 (K): CB 30.940 30.940 32.092 -1.152 RESID 80 (I): N 127.300 127.300 124.048 3.252 RESID 80 (I): HA 4.080 4.080 4.288 -0.208 RESID 80 (I): C 172.700 172.700 174.900 -2.200 RESID 80 (I): CA 59.940 59.940 60.381 -0.441 RESID 80 (I): CB 40.930 40.930 38.968 1.962 RESID 80 (I): H 7.380 7.380 8.455 -1.075 RESID 81 (K): HA 4.280 4.280 4.493 -0.213 RESID 81 (K): CA 56.120 56.120 56.080 0.040 RESID 81 (K): CB 32.750 32.750 33.521 -0.771 RESID 82 (G): N 113.000 113.000 113.386 -0.386 RESID 82 (G): C 174.600 174.600 174.029 0.571 RESID 82 (G): CA 46.870 46.870 44.613 2.257 RESID 82 (G): H 8.210 8.210 8.728 -0.518 RESID 83 (I): N 121.200 121.200 119.003 2.197 RESID 83 (I): HA 3.340 3.340 3.943 -0.603 RESID 83 (I): C 175.000 175.000 176.298 -1.298 RESID 83 (I): CA 64.710 64.710 61.732 2.978 RESID 83 (I): CB 37.490 37.490 38.137 -0.647 RESID 83 (I): H 8.350 8.350 7.975 0.375 RESID 84 (K): N 129.400 129.400 128.186 1.214 RESID 84 (K): HA 4.490 4.490 4.377 0.113 RESID 84 (K): C 175.000 175.000 176.258 -1.258 RESID 84 (K): CA 56.070 56.070 57.025 -0.955 RESID 84 (K): CB 34.490 34.490 34.161 0.329 RESID 84 (K): H 9.160 9.160 8.654 0.506 RESID 85 (D): N 117.500 117.500 117.166 0.334 RESID 85 (D): HA 4.780 4.780 4.884 -0.104 RESID 85 (D): C 173.200 173.200 173.733 -0.533 RESID 85 (D): CA 53.090 53.090 53.992 -0.902 RESID 85 (D): CB 44.490 44.490 45.223 -0.733 RESID 85 (D): H 7.990 7.990 7.847 0.143 RESID 86 (V): N 119.400 119.400 121.777 -2.377 RESID 86 (V): HA 5.170 5.170 4.597 0.573 RESID 86 (V): C 172.500 172.500 175.015 -2.515 RESID 86 (V): CA 59.750 59.750 60.848 -1.098 RESID 86 (V): CB 35.160 35.160 34.483 0.677 RESID 86 (V): H 8.210 8.210 8.399 -0.189 RESID 87 (I): N 127.100 127.100 127.404 -0.304 RESID 87 (I): HA 4.210 4.210 4.458 -0.248 RESID 87 (I): C 173.600 173.600 174.098 -0.498 RESID 87 (I): CA 60.470 60.470 58.961 1.509 RESID 87 (I): CB 41.490 41.490 39.225 2.264 RESID 87 (I): H 9.190 9.190 8.789 0.401 RESID 88 (L): N 125.700 125.700 129.032 -3.332 RESID 88 (L): HA 5.040 5.040 4.681 0.359 RESID 88 (L): C 174.500 174.500 175.375 -0.875 RESID 88 (L): CA 52.940 52.940 54.223 -1.283 RESID 88 (L): CB 43.510 43.510 44.634 -1.124 RESID 88 (L): H 7.840 7.840 8.482 -0.642 RESID 89 (D): N 127.800 127.800 125.039 2.761 RESID 89 (D): HA 4.770 4.770 5.039 -0.269 RESID 89 (D): C 174.100 174.100 176.202 -2.102 RESID 89 (D): CA 52.620 52.620 52.466 0.154 RESID 89 (D): CB 44.070 44.070 44.495 -0.424 RESID 89 (D): H 8.280 8.280 8.777 -0.497 RESID 90 (E): N 122.400 122.400 123.256 -0.856 RESID 90 (E): HA 3.850 3.850 4.029 -0.179 RESID 90 (E): CA 58.830 58.830 59.429 -0.599 RESID 90 (E): CB 29.410 29.410 29.832 -0.422 RESID 90 (E): H 8.980 8.980 8.831 0.149 RESID 91 (N): HA 4.280 4.280 4.930 -0.650 RESID 91 (N): C 173.600 173.600 173.710 -0.110 RESID 91 (N): CA 54.160 54.160 53.147 1.013 RESID 91 (N): CB 39.900 39.900 39.927 -0.027 RESID 92 (L): N 117.400 117.400 119.240 -1.840 RESID 92 (L): HA 5.030 5.030 4.732 0.298 RESID 92 (L): C 174.700 174.700 174.232 0.468 RESID 92 (L): CA 53.700 53.700 54.495 -0.795 RESID 92 (L): CB 47.250 47.250 47.200 0.050 RESID 92 (L): H 7.110 7.110 7.802 -0.692 RESID 93 (I): N 121.300 121.300 121.532 -0.232 RESID 93 (I): HA 4.450 4.450 4.562 -0.112 RESID 93 (I): C 174.000 174.000 174.405 -0.405 RESID 93 (I): CA 60.970 60.970 60.681 0.290 RESID 93 (I): CB 40.630 40.630 40.595 0.035 RESID 93 (I): H 8.450 8.450 8.564 -0.114 RESID 94 (V): N 128.000 128.000 128.194 -0.194 RESID 94 (V): HA 4.840 4.840 4.872 -0.032 RESID 94 (V): C 174.000 174.000 174.609 -0.609 RESID 94 (V): CA 61.100 61.100 61.082 0.018 RESID 94 (V): CB 32.120 32.120 33.823 -1.703 RESID 94 (V): H 8.970 8.970 8.552 0.418 RESID 95 (V): N 127.700 127.700 126.916 0.784 RESID 95 (V): HA 4.670 4.670 4.583 0.087 RESID 95 (V): C 173.300 173.300 174.627 -1.327 RESID 95 (V): CA 60.840 60.840 61.050 -0.209 RESID 95 (V): CB 34.240 34.240 34.743 -0.503 RESID 95 (V): H 9.420 9.420 8.593 0.827 RESID 96 (I): N 126.000 126.000 127.222 -1.222 RESID 96 (I): HA 5.220 5.220 4.945 0.275 RESID 96 (I): C 177.100 177.100 175.618 1.482 RESID 96 (I): CA 59.570 59.570 59.798 -0.228 RESID 96 (I): CB 40.750 40.750 40.091 0.659 RESID 96 (I): H 8.460 8.460 8.645 -0.185 RESID 97 (T): N 118.100 118.100 118.132 -0.032 RESID 97 (T): HA 5.250 5.250 4.842 0.408 RESID 97 (T): C 176.300 176.300 175.527 0.773 RESID 97 (T): CA 59.650 59.650 59.763 -0.113 RESID 97 (T): CB 71.890 71.890 71.531 0.359 RESID 97 (T): H 9.050 9.050 8.453 0.597 RESID 98 (E): N 120.100 120.100 123.462 -3.362 RESID 98 (E): HA 4.120 4.120 3.973 0.147 RESID 98 (E): C 176.200 176.200 177.400 -1.200 RESID 98 (E): CA 57.890 57.890 59.519 -1.629 RESID 98 (E): CB 29.530 29.530 29.678 -0.148 RESID 98 (E): H 9.220 9.220 8.316 0.904 RESID 99 (E): HA 4.150 4.150 4.352 -0.202 RESID 99 (E): C 174.200 174.200 175.758 -1.558 RESID 99 (E): CA 58.210 58.210 56.255 1.955 RESID 99 (E): CB 29.870 29.870 29.047 0.823 RESID 100 (N): N 113.200 113.200 114.686 -1.486 RESID 100 (N): HA 4.110 4.110 4.414 -0.304 RESID 100 (N): C 173.700 173.700 173.461 0.239 RESID 100 (N): CA 54.400 54.400 54.495 -0.095 RESID 100 (N): CB 35.860 35.860 36.359 -0.499 RESID 100 (N): H 8.020 8.020 8.052 -0.032 RESID 101 (E): N 115.500 115.500 118.054 -2.554 RESID 101 (E): HA 5.150 5.150 4.765 0.385 RESID 101 (E): C 174.900 174.900 174.298 0.602 RESID 101 (E): CA 55.050 55.050 55.163 -0.113 RESID 101 (E): CB 31.400 31.400 33.399 -1.999 RESID 101 (E): H 7.230 7.230 7.332 -0.102 RESID 102 (V): N 122.700 122.700 124.207 -1.507 RESID 102 (V): HA 4.920 4.920 4.489 0.431 RESID 102 (V): C 173.700 173.700 174.501 -0.801 RESID 102 (V): CA 60.920 60.920 61.434 -0.513 RESID 102 (V): CB 33.810 33.810 33.374 0.436 RESID 102 (V): H 8.710 8.710 8.822 -0.112 RESID 103 (L): N 127.300 127.300 128.144 -0.844 RESID 103 (L): HA 4.300 4.300 4.786 -0.486 RESID 103 (L): C 174.500 174.500 175.414 -0.914 RESID 103 (L): CA 53.820 53.820 53.705 0.115 RESID 103 (L): H 9.140 9.140 8.377 0.763 RESID 104 (I): N 122.200 122.200 122.030 0.170 RESID 104 (I): HA 4.740 4.740 4.672 0.068 RESID 104 (I): C 173.600 173.600 174.594 -0.994 RESID 104 (I): CA 60.220 60.220 60.433 -0.213 RESID 104 (I): CB 39.150 39.150 39.507 -0.357 RESID 104 (I): H 8.470 8.470 8.192 0.278 RESID 105 (F): N 126.600 126.600 125.644 0.956 RESID 105 (F): HA 5.570 5.570 5.673 -0.103 RESID 105 (F): C 175.800 175.800 175.274 0.526 RESID 105 (F): CA 55.450 55.450 55.862 -0.412 RESID 105 (F): CB 43.670 43.670 42.469 1.201 RESID 105 (F): H 9.330 9.330 9.023 0.307 RESID 106 (N): N 116.000 116.000 118.160 -2.160 RESID 106 (N): HA 5.470 5.470 5.073 0.397 RESID 106 (N): C 176.700 176.700 177.202 -0.502 RESID 106 (N): CA 50.500 50.500 51.349 -0.849 RESID 106 (N): CB 38.600 38.600 39.431 -0.832 RESID 106 (N): H 7.710 7.710 8.280 -0.570 RESID 107 (Q): N 114.500 114.500 119.599 -5.099 RESID 107 (Q): HA 3.890 3.890 4.075 -0.185 RESID 107 (Q): C 173.700 173.700 176.356 -2.656 RESID 107 (Q): CA 57.510 57.510 58.978 -1.468 RESID 107 (Q): CB 27.090 27.090 28.249 -1.159 RESID 107 (Q): H 8.040 8.040 8.809 -0.769 RESID 108 (N): N 115.800 115.800 115.885 -0.085 RESID 108 (N): HA 4.670 4.670 4.653 0.017 RESID 108 (N): C 173.600 173.600 175.588 -1.988 RESID 108 (N): CA 52.090 52.090 52.822 -0.732 RESID 108 (N): CB 38.860 38.860 38.068 0.792 RESID 108 (N): H 7.440 7.440 8.241 -0.801 RESID 109 (L): N 115.200 115.200 119.405 -4.205 RESID 109 (L): HA 3.530 3.530 3.874 -0.344 RESID 109 (L): C 174.700 174.700 175.119 -0.419 RESID 109 (L): CA 55.770 55.770 56.048 -0.278 RESID 109 (L): CB 38.700 38.700 40.174 -1.474 RESID 109 (L): H 8.220 8.220 7.670 0.550 RESID 110 (E): N 117.600 117.600 118.714 -1.114 RESID 110 (E): HA 4.420 4.420 4.738 -0.318 RESID 110 (E): C 175.800 175.800 175.603 0.197 RESID 110 (E): CA 55.180 55.180 54.693 0.487 RESID 110 (E): CB 28.820 28.820 31.509 -2.689 RESID 110 (E): H 7.550 7.550 8.254 -0.704 RESID 111 (E): N 125.900 125.900 124.604 1.296 RESID 111 (E): HA 3.830 3.830 4.189 -0.359 RESID 111 (E): C 175.400 175.400 176.130 -0.730 RESID 111 (E): CA 56.640 56.640 56.846 -0.206 RESID 111 (E): CB 30.620 30.620 29.894 0.726 RESID 111 (E): H 8.350 8.350 9.021 -0.671 RESID 112 (L): N 128.000 128.000 128.208 -0.208 RESID 112 (L): HA 4.270 4.270 4.444 -0.174 RESID 112 (L): C 176.100 176.100 176.569 -0.469 RESID 112 (L): CA 55.030 55.030 55.331 -0.301 RESID 112 (L): CB 42.770 42.770 43.901 -1.131 RESID 112 (L): H 9.110 9.110 8.370 0.740 RESID 113 (Y): N 116.300 116.300 119.782 -3.482 RESID 113 (Y): HA 4.330 4.330 4.653 -0.323 RESID 113 (Y): C 171.700 171.700 173.031 -1.331 RESID 113 (Y): CA 57.960 57.960 57.252 0.708 RESID 113 (Y): CB 41.720 41.720 42.023 -0.303 RESID 113 (Y): H 7.250 7.250 7.437 -0.187 RESID 114 (R): N 126.200 126.200 127.603 -1.403 RESID 114 (R): HA 5.020 5.020 4.846 0.174 RESID 114 (R): C 173.500 173.500 174.467 -0.967 RESID 114 (R): CA 54.620 54.620 54.798 -0.178 RESID 114 (R): CB 33.450 33.450 32.251 1.199 RESID 114 (R): H 6.560 6.560 8.113 -1.552 RESID 115 (G): N 111.300 111.300 112.953 -1.653 RESID 115 (G): C 178.100 178.100 171.328 6.772 RESID 115 (G): CA 44.410 44.410 44.608 -0.198 RESID 115 (G): H 8.320 8.320 8.249 0.071 RESID 116 (K): HA 4.770 4.770 4.506 0.264 RESID 116 (K): C 174.400 174.400 174.687 -0.287 RESID 116 (K): CA 55.190 55.190 55.174 0.016 RESID 116 (K): CB 34.340 34.340 35.346 -1.006 RESID 117 (F): N 125.800 125.800 122.927 2.873 RESID 117 (F): HA 4.550 4.550 4.843 -0.293 RESID 117 (F): C 174.000 174.000 176.047 -2.047 RESID 117 (F): CA 56.850 56.850 57.062 -0.212 RESID 117 (F): CB 41.160 41.160 40.971 0.189 RESID 117 (F): H 8.090 8.090 8.556 -0.466 RESID 119 (N): HA 4.660 4.660 4.825 -0.165 RESID 119 (N): C 173.500 173.500 174.085 -0.585 RESID 119 (N): CA 52.480 52.480 52.211 0.269 RESID 119 (N): CB 38.190 38.190 38.459 -0.270 RESID 120 (L): N 120.200 120.200 122.372 -2.172 RESID 120 (L): HA 3.830 3.830 4.088 -0.258 RESID 120 (L): C 175.000 175.000 176.108 -1.108 RESID 120 (L): CA 56.270 56.270 56.229 0.041 RESID 120 (L): CB 42.770 42.770 42.300 0.470 RESID 120 (L): H 6.900 6.900 7.735 -0.835 RESID 121 (N): N 124.200 124.200 124.840 -0.640 RESID 121 (N): HA 4.890 4.890 4.909 -0.019 RESID 121 (N): C 174.300 174.300 174.891 -0.591 RESID 121 (N): CA 53.880 53.880 53.672 0.208 RESID 121 (N): CB 40.440 40.440 40.666 -0.226 RESID 121 (N): H 8.900 8.900 8.620 0.280 RESID 122 (K): N 115.100 115.100 119.254 -4.154 RESID 122 (K): HA 4.470 4.470 4.596 -0.126 RESID 122 (K): C 172.500 172.500 174.243 -1.743 RESID 122 (K): CA 55.700 55.700 55.414 0.286 RESID 122 (K): CB 35.660 35.660 36.473 -0.813 RESID 122 (K): H 7.410 7.410 7.821 -0.411 RESID 123 (V): N 121.500 121.500 121.853 -0.353 RESID 123 (V): HA 4.820 4.820 4.438 0.382 RESID 123 (V): C 173.400 173.400 175.178 -1.778 RESID 123 (V): CA 60.690 60.690 61.334 -0.644 RESID 123 (V): CB 34.150 34.150 32.731 1.419 RESID 123 (V): H 7.730 7.730 8.421 -0.691 RESID 124 (L): N 126.600 126.600 130.160 -3.560 RESID 124 (L): HA 4.720 4.720 4.830 -0.110 RESID 124 (L): C 174.200 174.200 174.896 -0.696 RESID 124 (L): CA 53.380 53.380 54.005 -0.625 RESID 124 (L): CB 45.110 45.110 45.127 -0.017 RESID 124 (L): H 9.060 9.060 8.379 0.681 RESID 125 (V): N 120.300 120.300 121.805 -1.505 RESID 125 (V): HA 4.670 4.670 4.540 0.130 RESID 125 (V): C 174.700 174.700 174.608 0.092 RESID 125 (V): CA 60.290 60.290 60.938 -0.648 RESID 125 (V): CB 34.250 34.250 34.389 -0.139 RESID 125 (V): H 8.030 8.030 8.430 -0.400 RESID 126 (R): N 127.100 127.100 128.125 -1.025 RESID 126 (R): HA 4.470 4.470 4.857 -0.387 RESID 126 (R): C 174.400 174.400 175.750 -1.350 RESID 126 (R): CA 55.830 55.830 53.483 2.347 RESID 126 (R): CB 31.300 31.300 32.388 -1.088 RESID 126 (R): H 8.630 8.630 8.353 0.277 RESID 127 (N): HA 4.290 4.290 4.283 0.007 RESID 127 (N): C 172.600 172.600 174.005 -1.405 RESID 127 (N): CA 56.060 56.060 56.323 -0.263 RESID 127 (N): CB 36.950 36.950 37.920 -0.970 RESID 128 (D): N 117.600 117.600 119.027 -1.427 RESID 128 (D): HA 4.450 4.450 4.671 -0.221 RESID 128 (D): C 174.000 174.000 175.052 -1.052 RESID 128 (D): CA 53.520 53.520 53.642 -0.123 RESID 128 (D): CB 39.810 39.810 41.532 -1.722 RESID 128 (D): H 8.560 8.560 8.399 0.161 RESID 129 (L): N 121.500 121.500 122.225 -0.725 RESID 129 (L): HA 5.070 5.070 4.656 0.414 RESID 129 (L): C 174.800 174.800 174.297 0.503 RESID 129 (L): CA 53.800 53.800 54.389 -0.589 RESID 129 (L): CB 45.120 45.120 44.894 0.226 RESID 129 (L): H 7.730 7.730 7.906 -0.176 RESID 130 (V): N 120.600 120.600 125.643 -5.043 RESID 130 (V): HA 4.710 4.710 4.479 0.231 RESID 130 (V): C 173.500 173.500 174.266 -0.766 RESID 130 (V): CA 60.520 60.520 60.100 0.420 RESID 130 (V): CB 33.750 33.750 34.040 -0.290 RESID 130 (V): H 8.410 8.410 8.216 0.194 RESID 131 (V): HA 4.600 4.600 5.005 -0.405 RESID 131 (V): CA 60.590 60.590 59.933 0.657 RESID 131 (V): CB 33.860 33.860 35.023 -1.163 RESID 132 (I): HA 4.300 4.300 4.397 -0.097 RESID 132 (I): C 174.900 174.900 174.413 0.487 RESID 132 (I): CA 60.480 60.480 59.983 0.497 RESID 132 (I): CB 40.050 40.050 40.834 -0.784 RESID 133 (I): N 126.200 126.200 127.099 -0.899 RESID 133 (I): HA 4.670 4.670 4.460 0.210 RESID 133 (I): C 174.200 174.200 174.190 0.010 RESID 133 (I): CA 59.930 59.930 58.458 1.472 RESID 133 (I): CB 39.120 39.120 37.984 1.136 RESID 133 (I): H 8.490 8.490 8.481 0.009 RESID 134 (D): N 130.100 130.100 125.406 4.694 RESID 134 (D): HA 4.950 4.950 5.205 -0.255 RESID 134 (D): C 174.600 174.600 176.664 -2.064 RESID 134 (D): CA 52.390 52.390 51.971 0.419 RESID 134 (D): CB 43.370 43.370 43.703 -0.333 RESID 134 (D): H 8.360 8.360 8.158 0.202 RESID 135 (E): N 118.000 118.000 120.550 -2.550 RESID 135 (E): HA 4.210 4.210 3.929 0.281 RESID 135 (E): C 176.200 176.200 177.292 -1.092 RESID 135 (E): CA 58.750 58.750 59.383 -0.633 RESID 135 (E): CB 30.290 30.290 29.815 0.475 RESID 135 (E): H 7.840 7.840 8.480 -0.640 RESID 136 (Q): N 115.200 115.200 114.871 0.329 RESID 136 (Q): HA 4.870 4.870 4.338 0.532 RESID 136 (Q): C 174.900 174.900 175.839 -0.939 RESID 136 (Q): CA 55.500 55.500 55.938 -0.438 RESID 136 (Q): CB 30.930 30.930 30.036 0.894 RESID 136 (Q): H 8.860 8.860 8.408 0.452 RESID 137 (K): N 118.100 118.100 116.921 1.179 RESID 137 (K): HA 4.910 4.910 4.498 0.412 RESID 137 (K): C 172.400 172.400 173.484 -1.084 RESID 137 (K): CA 55.900 55.900 55.414 0.486 RESID 137 (K): CB 35.540 35.540 34.938 0.602 RESID 137 (K): H 8.260 8.260 7.907 0.353 RESID 138 (L): N 123.500 123.500 121.911 1.589 RESID 138 (L): HA 4.860 4.860 4.801 0.059 RESID 138 (L): C 174.400 174.400 175.828 -1.428 RESID 138 (L): CA 53.510 53.510 53.892 -0.382 RESID 138 (L): CB 44.960 44.960 44.975 -0.015 RESID 138 (L): H 8.410 8.410 8.427 -0.017 RESID 139 (T): N 123.600 123.600 123.245 0.355 RESID 139 (T): HA 4.830 4.830 4.635 0.195 RESID 139 (T): C 171.400 171.400 172.596 -1.196 RESID 139 (T): CA 62.240 62.240 62.166 0.075 RESID 139 (T): CB 70.120 70.120 70.187 -0.067 RESID 139 (T): H 8.820 8.820 8.348 0.472 RESID 140 (L): N 130.500 130.500 129.053 1.447 RESID 140 (L): HA 5.030 5.030 4.648 0.382 RESID 140 (L): C 173.700 173.700 175.283 -1.583 RESID 140 (L): CA 53.380 53.380 54.375 -0.995 RESID 140 (L): CB 44.890 44.890 44.121 0.769 RESID 140 (L): H 9.250 9.250 8.614 0.636 RESID 141 (I): N 127.300 127.300 128.217 -0.917 RESID 141 (I): HA 4.660 4.660 4.354 0.306 RESID 141 (I): C 174.200 174.200 174.373 -0.173 RESID 141 (I): CA 59.510 59.510 60.555 -1.045 RESID 141 (I): CB 38.850 38.850 40.240 -1.390 RESID 141 (I): H 9.140 9.140 8.672 0.468 RESID 142 (R): N 126.500 126.500 127.156 -0.656 RESID 142 (R): HA 4.880 4.880 4.587 0.293 RESID 142 (R): C 175.100 175.100 176.249 -1.149 RESID 142 (R): CA 54.540 54.540 55.267 -0.727 RESID 142 (R): CB 31.500 31.500 31.420 0.080 RESID 142 (R): H 8.550 8.550 8.739 -0.189 N HA C CA CB H RESID -1 (V): -2.643 -0.157 -0.088 0.315 -0.263 -0.306 RESID 0 (I): -1.718 -0.363 0.261 0.272 -0.039 -0.157 RESID 1 (M): 0.449 -0.329 -0.694 -0.670 -0.780 -0.176 RESID 2 (S): -1.012 -0.160 0.798 0.172 -0.949 -0.477 RESID 3 (E): -0.678 -0.157 -0.660 -0.310 -0.499 0.793 RESID 4 (L): -0.286 -0.171 -0.457 -0.894 -0.225 0.353 RESID 5 (K): -1.321 0.270 0.253 -0.097 0.129 0.516 RESID 6 (L): -1.259 0.207 -0.736 -0.379 1.615 0.543 RESID 7 (K): 0.971 0.504 ----- -0.716 0.620 0.626 RESID 8 (P): ----- -1.081 ----- -0.134 -2.463 ----- RESID 9 (L): 0.620 -0.155 ----- 1.218 -1.317 0.381 RESID 10 (P): ----- 0.052 ----- 0.756 -0.772 ----- RESID 11 (K): -3.038 -0.214 0.060 0.042 -1.484 -0.210 RESID 12 (V): -2.203 -0.023 -1.211 -1.071 -0.545 -0.651 RESID 13 (E): 1.196 -0.145 -0.048 -0.599 -0.217 -0.262 RESID 14 (L): -0.716 -0.022 ----- -0.334 -0.021 0.177 RESID 15 (P): ----- 0.132 ----- -0.596 -0.313 ----- RESID 16 (P): ----- 0.146 ----- -0.486 -0.056 ----- RESID 17 (D): 0.350 -0.156 0.185 0.016 0.047 -0.161 RESID 18 (F): -2.753 0.025 -0.100 -0.776 -0.115 0.085 RESID 19 (V): -2.623 -0.294 -0.906 0.464 -0.194 -0.312 RESID 20 (D): -0.277 -0.025 -0.696 -0.702 0.172 -0.114 RESID 21 (V): -0.348 -0.134 -0.086 -0.407 0.234 -0.245 RESID 22 (I): -0.929 -0.381 -1.498 1.525 1.358 -0.001 RESID 23 (R): -2.296 -0.557 -0.799 0.569 -0.036 -0.072 RESID 24 (I): -2.349 -0.044 1.026 -0.523 0.196 -0.325 RESID 25 (K): 0.695 0.084 0.340 -1.426 -0.782 0.348 RESID 26 (L): -0.680 -0.003 -1.295 -1.570 0.467 0.036 RESID 27 (Q): 1.845 -0.396 0.335 0.958 -0.461 -0.481 RESID 28 (G): 0.169 ----- -0.325 0.373 ----- 0.338 RESID 29 (K): -0.552 -0.200 0.064 0.271 -1.121 0.554 RESID 30 (T): 1.162 0.322 0.578 0.335 -0.534 0.131 RESID 31 (V): 1.554 -0.009 -0.589 -0.396 0.907 0.150 RESID 32 (R): -1.278 -0.083 0.691 -0.792 -0.426 -0.474 RESID 33 (T): -0.286 -0.494 -0.452 0.494 0.811 -0.171 RESID 34 (G): 1.639 ----- -0.070 0.232 ----- 0.499 RESID 35 (D): -0.133 -0.294 -0.871 0.349 -0.166 0.172 RESID 36 (V): -0.821 0.160 0.425 0.532 -0.760 -0.014 RESID 37 (I): -2.724 0.130 -0.362 -1.512 0.675 0.468 RESID 38 (G): -0.822 ----- -0.660 0.251 ----- 0.232 RESID 39 (I): -0.810 -0.093 -0.870 -0.915 -0.516 0.739 RESID 40 (S): -1.139 -0.043 0.142 -0.161 -0.550 -0.141 RESID 41 (I): 0.454 -0.103 -0.563 0.977 1.470 0.328 RESID 42 (L): -2.772 -0.093 0.362 0.176 -2.074 0.486 RESID 43 (G): -0.848 ----- 0.122 0.370 ----- -0.214 RESID 44 (K): 0.802 0.036 -0.356 -0.991 -0.318 0.106 RESID 45 (E): -2.602 -0.126 0.127 0.661 -0.577 -0.184 RESID 46 (V): 2.719 -0.247 1.015 1.507 0.233 0.542 RESID 47 (K): -3.312 0.463 -0.010 0.046 1.029 -0.562 RESID 48 (F): -5.595 -0.168 -0.969 0.023 1.720 0.622 RESID 49 (K): -1.251 0.049 0.618 -0.745 -0.733 0.468 RESID 50 (V): -0.339 0.116 -1.059 -0.939 -0.371 1.109 RESID 51 (V): 2.401 -0.227 0.246 -0.767 -0.051 -0.167 RESID 52 (Q): 0.276 -0.315 -1.151 1.521 -0.693 -0.100 RESID 53 (A): 7.720 -0.093 -0.590 0.081 -2.475 -0.316 RESID 54 (Y): 0.589 -0.472 ----- -1.314 -0.721 0.254 RESID 55 (P): ----- -0.159 ----- 1.157 1.575 ----- RESID 56 (S): -8.765 -0.003 ----- -2.177 0.717 -0.787 RESID 57 (P): ----- 0.470 ----- 0.209 2.472 ----- RESID 58 (L): -0.981 -0.259 -0.300 -0.477 -2.001 0.515 RESID 59 (R): -0.386 0.342 -0.011 -0.930 -1.189 -0.416 RESID 60 (V): 0.019 -0.631 0.710 2.096 -2.210 0.292 RESID 61 (E): 0.915 0.270 0.367 -0.337 0.065 0.649 RESID 62 (D): -0.039 -0.152 0.324 0.025 -0.528 -0.133 RESID 63 (R): -3.162 -0.129 -0.007 -0.538 0.404 -0.393 RESID 64 (T): 2.393 -0.416 -0.303 1.035 -0.716 0.090 RESID 65 (K): 3.778 -0.185 -0.520 0.127 -0.397 0.187 RESID 66 (I): 2.081 0.070 -1.312 -0.476 -1.482 -0.142 RESID 67 (T): 1.293 -0.279 0.195 -0.229 -0.322 0.501 RESID 68 (L): 0.755 0.142 0.316 -0.458 -0.816 0.276 RESID 69 (V): -2.304 -0.105 ----- 0.181 0.621 0.512 RESID 70 (T): -5.939 0.078 ----- 0.031 -0.355 -0.150 RESID 72 (P): ----- -0.675 ----- 2.511 0.915 ----- RESID 73 (V): -1.019 0.522 -1.848 -1.598 0.847 -0.695 RESID 74 (D): -0.190 0.062 -1.539 -0.200 1.729 -0.013 RESID 75 (V): -1.645 0.355 -0.601 -0.132 0.614 -0.656 RESID 76 (L): 2.419 0.084 -1.757 -0.857 0.938 0.781 RESID 77 (E): -3.731 0.783 -0.065 -1.701 2.087 -0.504 RESID 78 (A): -0.450 0.142 -1.503 -0.799 0.488 0.628 RESID 79 (K): ----- 0.053 -0.856 0.175 -1.152 ----- RESID 80 (I): 3.252 -0.208 -2.200 -0.441 1.962 -1.075 RESID 81 (K): ----- -0.213 ----- 0.040 -0.771 ----- RESID 82 (G): -0.386 ----- 0.571 2.257 ----- -0.518 RESID 83 (I): 2.197 -0.603 -1.298 2.978 -0.647 0.375 RESID 84 (K): 1.214 0.113 -1.258 -0.955 0.329 0.506 RESID 85 (D): 0.334 -0.104 -0.533 -0.902 -0.733 0.143 RESID 86 (V): -2.377 0.573 -2.515 -1.098 0.677 -0.189 RESID 87 (I): -0.304 -0.248 -0.498 1.509 2.264 0.401 RESID 88 (L): -3.332 0.359 -0.875 -1.283 -1.124 -0.642 RESID 89 (D): 2.761 -0.269 -2.102 0.154 -0.424 -0.497 RESID 90 (E): -0.856 -0.179 ----- -0.599 -0.422 0.149 RESID 91 (N): ----- -0.650 -0.110 1.013 -0.027 ----- RESID 92 (L): -1.840 0.298 0.468 -0.795 0.050 -0.692 RESID 93 (I): -0.232 -0.112 -0.405 0.290 0.035 -0.114 RESID 94 (V): -0.194 -0.032 -0.609 0.018 -1.703 0.418 RESID 95 (V): 0.784 0.087 -1.327 -0.209 -0.503 0.827 RESID 96 (I): -1.222 0.275 1.482 -0.228 0.659 -0.185 RESID 97 (T): -0.032 0.408 0.773 -0.113 0.359 0.597 RESID 98 (E): -3.362 0.147 -1.200 -1.629 -0.148 0.904 RESID 99 (E): ----- -0.202 -1.558 1.955 0.823 ----- RESID 100 (N): -1.486 -0.304 0.239 -0.095 -0.499 -0.032 RESID 101 (E): -2.554 0.385 0.602 -0.113 -1.999 -0.102 RESID 102 (V): -1.507 0.431 -0.801 -0.513 0.436 -0.112 RESID 103 (L): -0.844 -0.486 -0.914 0.115 ----- 0.763 RESID 104 (I): 0.170 0.068 -0.994 -0.213 -0.357 0.278 RESID 105 (F): 0.956 -0.103 0.526 -0.412 1.201 0.307 RESID 106 (N): -2.160 0.397 -0.502 -0.849 -0.832 -0.570 RESID 107 (Q): -5.099 -0.185 -2.656 -1.468 -1.159 -0.769 RESID 108 (N): -0.085 0.017 -1.988 -0.732 0.792 -0.801 RESID 109 (L): -4.205 -0.344 -0.419 -0.278 -1.474 0.550 RESID 110 (E): -1.114 -0.318 0.197 0.487 -2.689 -0.704 RESID 111 (E): 1.296 -0.359 -0.730 -0.206 0.726 -0.671 RESID 112 (L): -0.208 -0.174 -0.469 -0.301 -1.131 0.740 RESID 113 (Y): -3.482 -0.323 -1.331 0.708 -0.303 -0.187 RESID 114 (R): -1.403 0.174 -0.967 -0.178 1.199 -1.552 RESID 115 (G): -1.653 ----- 6.772 -0.198 ----- 0.071 RESID 116 (K): ----- 0.264 -0.287 0.016 -1.006 ----- RESID 117 (F): 2.873 -0.293 -2.047 -0.212 0.189 -0.466 RESID 119 (N): ----- -0.165 -0.585 0.269 -0.270 ----- RESID 120 (L): -2.172 -0.258 -1.108 0.041 0.470 -0.835 RESID 121 (N): -0.640 -0.019 -0.591 0.208 -0.226 0.280 RESID 122 (K): -4.154 -0.126 -1.743 0.286 -0.813 -0.411 RESID 123 (V): -0.353 0.382 -1.778 -0.644 1.419 -0.691 RESID 124 (L): -3.560 -0.110 -0.696 -0.625 -0.017 0.681 RESID 125 (V): -1.505 0.130 0.092 -0.648 -0.139 -0.400 RESID 126 (R): -1.025 -0.387 -1.350 2.347 -1.088 0.277 RESID 127 (N): ----- 0.007 -1.405 -0.263 -0.970 ----- RESID 128 (D): -1.427 -0.221 -1.052 -0.123 -1.722 0.161 RESID 129 (L): -0.725 0.414 0.503 -0.589 0.226 -0.176 RESID 130 (V): -5.043 0.231 -0.766 0.420 -0.290 0.194 RESID 131 (V): ----- -0.405 ----- 0.657 -1.163 ----- RESID 132 (I): ----- -0.097 0.487 0.497 -0.784 ----- RESID 133 (I): -0.899 0.210 0.010 1.472 1.136 0.009 RESID 134 (D): 4.694 -0.255 -2.064 0.419 -0.333 0.202 RESID 135 (E): -2.550 0.281 -1.092 -0.633 0.475 -0.640 RESID 136 (Q): 0.329 0.532 -0.939 -0.438 0.894 0.452 RESID 137 (K): 1.179 0.412 -1.084 0.486 0.602 0.353 RESID 138 (L): 1.589 0.059 -1.428 -0.382 -0.015 -0.017 RESID 139 (T): 0.355 0.195 -1.196 0.075 -0.067 0.472 RESID 140 (L): 1.447 0.382 -1.583 -0.995 0.769 0.636 RESID 141 (I): -0.917 0.306 -0.173 -1.045 -1.390 0.468 RESID 142 (R): -0.656 0.293 -1.149 -0.727 0.080 -0.189 DATA CS_STAT_INFO N RMS: 2.263 ppm Count: 127 Average Difference: 0.660 +/- 2.174 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 150 Average Difference: 0.031 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 1.143 ppm Count: 125 Average Difference: 0.471 +/- 1.046 ppm DATA CS_STAT_INFO CA RMS: 0.870 ppm Count: 143 Average Difference: 0.077 +/- 0.869 ppm DATA CS_STAT_INFO CB RMS: 0.994 ppm Count: 135 Average Difference: 0.141 +/- 0.988 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 127 Average Difference: -0.028 +/- 0.479 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID -2 (G): N 110.000 110.000 112.470 -2.470 RESID -2 (G): CA 45.150 45.150 44.813 0.337 RESID -2 (G): H 8.390 8.390 8.013 0.377 RESID -1 (V): N 119.730 119.730 123.019 -3.289 RESID -1 (V): HA 4.040 4.040 4.206 -0.166 RESID -1 (V): C 175.880 175.880 175.991 -0.111 RESID -1 (V): CA 62.110 62.110 61.935 0.174 RESID -1 (V): CB 32.760 32.760 33.413 -0.654 RESID -1 (V): H 7.870 7.870 8.190 -0.320 RESID 0 (I): N 125.570 125.570 126.050 -0.480 RESID 0 (I): HA 4.090 4.090 4.439 -0.349 RESID 0 (I): C 175.850 175.850 176.076 -0.226 RESID 0 (I): CA 60.800 60.800 60.619 0.181 RESID 0 (I): CB 38.470 38.470 38.692 -0.222 RESID 0 (I): H 8.230 8.230 8.183 0.047 RESID 1 (M): N 125.930 125.930 125.223 0.707 RESID 1 (M): HA 4.540 4.540 4.705 -0.165 RESID 1 (M): C 174.830 174.830 175.600 -0.770 RESID 1 (M): CA 54.790 54.790 55.181 -0.391 RESID 1 (M): CB 32.640 32.640 33.712 -1.072 RESID 1 (M): H 8.370 8.370 8.421 -0.051 RESID 2 (S): N 116.400 116.400 114.929 1.471 RESID 2 (S): HA 5.030 5.030 4.949 0.081 RESID 2 (S): C 174.330 174.330 173.450 0.880 RESID 2 (S): CA 57.320 57.320 57.171 0.149 RESID 2 (S): CB 64.790 64.790 66.796 -2.006 RESID 2 (S): H 7.990 7.990 8.339 -0.349 RESID 3 (E): N 123.670 123.670 121.145 2.525 RESID 3 (E): HA 5.250 5.250 5.406 -0.156 RESID 3 (E): C 172.980 172.980 174.817 -1.837 RESID 3 (E): CA 55.390 55.390 55.630 -0.240 RESID 3 (E): CB 33.910 33.910 34.441 -0.531 RESID 3 (E): H 9.430 9.430 8.456 0.974 RESID 4 (L): N 125.350 125.350 123.337 2.013 RESID 4 (L): HA 4.870 4.870 4.874 -0.004 RESID 4 (L): C 174.000 174.000 175.461 -1.461 RESID 4 (L): CA 53.020 53.020 53.666 -0.646 RESID 4 (L): CB 46.040 46.040 44.705 1.335 RESID 4 (L): H 8.930 8.930 8.540 0.390 RESID 5 (K): N 124.640 124.640 123.803 0.837 RESID 5 (K): HA 5.360 5.360 5.086 0.274 RESID 5 (K): C 175.660 175.660 175.475 0.185 RESID 5 (K): CA 54.940 54.940 55.384 -0.444 RESID 5 (K): CB 34.280 34.280 34.045 0.235 RESID 5 (K): H 8.840 8.840 8.451 0.389 RESID 6 (L): N 123.460 123.460 124.847 -1.387 RESID 6 (L): HA 5.430 5.430 5.011 0.419 RESID 6 (L): C 174.630 174.630 175.207 -0.577 RESID 6 (L): CA 52.900 52.900 53.412 -0.512 RESID 6 (L): CB 46.910 46.910 45.673 1.237 RESID 6 (L): H 8.820 8.820 8.279 0.541 RESID 7 (K): N 122.230 122.230 121.202 1.028 RESID 7 (K): HA 5.490 5.490 5.061 0.429 RESID 7 (K): CA 52.270 52.270 53.131 -0.861 RESID 7 (K): CB 37.500 37.500 37.005 0.495 RESID 7 (K): H 9.110 9.110 8.507 0.603 RESID 8 (P): HA 4.100 4.100 4.519 -0.419 RESID 8 (P): CA 62.440 62.440 62.280 0.160 RESID 8 (P): CB 30.640 30.640 32.829 -2.189 RESID 9 (L): N 123.250 123.250 121.808 1.442 RESID 9 (L): HA 4.320 4.320 4.365 -0.045 RESID 9 (L): CA 57.680 57.680 56.489 1.191 RESID 9 (L): CB 38.760 38.760 40.224 -1.464 RESID 9 (L): H 8.490 8.490 7.843 0.647 RESID 10 (P): HA 4.530 4.530 4.439 0.091 RESID 10 (P): CA 62.880 62.880 62.185 0.695 RESID 10 (P): CB 31.420 31.420 32.047 -0.627 RESID 11 (K): N 119.160 119.160 122.742 -3.582 RESID 11 (K): HA 4.110 4.110 4.317 -0.207 RESID 11 (K): C 175.680 175.680 175.493 0.187 RESID 11 (K): CA 56.210 56.210 56.281 -0.071 RESID 11 (K): CB 30.660 30.660 31.847 -1.187 RESID 11 (K): H 8.180 8.180 8.350 -0.170 RESID 12 (V): N 121.820 121.820 124.493 -2.673 RESID 12 (V): HA 4.280 4.280 4.312 -0.032 RESID 12 (V): C 173.690 173.690 174.619 -0.929 RESID 12 (V): CA 59.830 59.830 60.374 -0.544 RESID 12 (V): CB 34.550 34.550 34.999 -0.449 RESID 12 (V): H 7.530 7.530 8.056 -0.526 RESID 13 (E): N 125.610 125.610 126.168 -0.558 RESID 13 (E): HA 4.330 4.330 4.581 -0.251 RESID 13 (E): C 175.390 175.390 175.173 0.217 RESID 13 (E): CA 55.220 55.220 55.889 -0.669 RESID 13 (E): CB 29.970 29.970 29.800 0.170 RESID 13 (E): H 8.270 8.270 8.435 -0.165 RESID 14 (L): N 125.880 125.880 128.092 -2.212 RESID 14 (L): HA 4.520 4.520 4.619 -0.099 RESID 14 (L): CA 51.660 51.660 52.012 -0.352 RESID 14 (L): CB 41.750 41.750 42.149 -0.399 RESID 14 (L): H 8.480 8.480 8.252 0.228 RESID 15 (P): HA 4.760 4.760 4.597 0.163 RESID 15 (P): CA 61.330 61.330 62.024 -0.694 RESID 15 (P): CB 31.060 31.060 31.323 -0.263 RESID 16 (P): HA 4.390 4.390 4.235 0.155 RESID 16 (P): CA 64.550 64.550 65.186 -0.636 RESID 16 (P): CB 31.770 31.770 31.884 -0.114 RESID 17 (D): N 115.820 115.820 115.231 0.589 RESID 17 (D): HA 4.620 4.620 4.600 0.020 RESID 17 (D): C 177.100 177.100 176.867 0.233 RESID 17 (D): CA 53.890 53.890 54.064 -0.174 RESID 17 (D): CB 39.120 39.120 39.128 -0.008 RESID 17 (D): H 8.560 8.560 8.715 -0.155 RESID 18 (F): N 119.610 119.610 121.916 -2.306 RESID 18 (F): HA 4.180 4.180 4.108 0.072 RESID 18 (F): C 176.740 176.740 176.557 0.183 RESID 18 (F): CA 61.020 61.020 61.979 -0.959 RESID 18 (F): CB 39.230 39.230 39.331 -0.101 RESID 18 (F): H 7.940 7.940 7.728 0.212 RESID 19 (V): N 116.370 116.370 118.458 -2.088 RESID 19 (V): HA 3.350 3.350 3.630 -0.280 RESID 19 (V): C 176.400 176.400 177.721 -1.321 RESID 19 (V): CA 66.510 66.510 67.064 -0.554 RESID 19 (V): CB 31.020 31.020 31.205 -0.185 RESID 19 (V): H 8.010 8.010 8.261 -0.251 RESID 20 (D): N 119.190 119.190 119.554 -0.364 RESID 20 (D): HA 4.310 4.310 4.340 -0.030 RESID 20 (D): C 178.360 178.360 179.003 -0.643 RESID 20 (D): CA 57.110 57.110 57.840 -0.730 RESID 20 (D): CB 40.450 40.450 40.305 0.145 RESID 20 (D): H 7.420 7.420 7.559 -0.139 RESID 21 (V): N 119.830 119.830 120.306 -0.476 RESID 21 (V): HA 3.510 3.510 3.542 -0.032 RESID 21 (V): C 178.100 178.100 177.965 0.135 RESID 21 (V): CA 65.570 65.570 66.127 -0.557 RESID 21 (V): CB 31.410 31.410 31.565 -0.155 RESID 21 (V): H 7.190 7.190 7.355 -0.165 RESID 22 (I): N 118.490 118.490 119.068 -0.578 RESID 22 (I): HA 3.170 3.170 3.479 -0.309 RESID 22 (I): C 176.660 176.660 178.031 -1.371 RESID 22 (I): CA 65.220 65.220 63.523 1.697 RESID 22 (I): CB 37.500 37.500 36.152 1.348 RESID 22 (I): H 7.660 7.660 7.515 0.145 RESID 23 (R): N 118.260 118.260 120.591 -2.331 RESID 23 (R): HA 3.380 3.380 3.946 -0.566 RESID 23 (R): C 178.060 178.060 178.845 -0.785 RESID 23 (R): CA 60.570 60.570 59.981 0.589 RESID 23 (R): CB 30.070 30.070 30.123 -0.053 RESID 23 (R): H 7.830 7.830 7.706 0.124 RESID 24 (I): N 116.750 116.750 118.831 -2.081 RESID 24 (I): HA 3.720 3.720 3.763 -0.043 RESID 24 (I): C 179.090 179.090 177.820 1.270 RESID 24 (I): CA 64.060 64.060 64.561 -0.502 RESID 24 (I): CB 38.030 38.030 37.972 0.058 RESID 24 (I): H 7.350 7.350 7.666 -0.316 RESID 25 (K): N 118.700 118.700 118.767 -0.067 RESID 25 (K): HA 4.090 4.090 4.072 0.018 RESID 25 (K): C 178.560 178.560 177.971 0.589 RESID 25 (K): CA 57.650 57.650 59.069 -1.419 RESID 25 (K): CB 32.090 32.090 32.786 -0.696 RESID 25 (K): H 7.880 7.880 7.712 0.168 RESID 26 (L): N 116.380 116.380 119.007 -2.627 RESID 26 (L): HA 4.230 4.230 4.207 0.023 RESID 26 (L): C 175.880 175.880 177.344 -1.464 RESID 26 (L): CA 54.090 54.090 55.713 -1.623 RESID 26 (L): CB 43.310 43.310 42.635 0.675 RESID 26 (L): H 7.860 7.860 7.668 0.192 RESID 27 (Q): N 119.210 119.210 117.151 2.059 RESID 27 (Q): HA 3.530 3.530 3.913 -0.383 RESID 27 (Q): C 177.480 177.480 177.292 0.188 RESID 27 (Q): CA 58.370 58.370 57.254 1.117 RESID 27 (Q): CB 28.300 28.300 28.673 -0.373 RESID 27 (Q): H 7.190 7.190 7.531 -0.341 RESID 28 (G): N 113.490 113.490 112.374 1.116 RESID 28 (G): C 174.070 174.070 174.530 -0.460 RESID 28 (G): CA 45.280 45.280 45.034 0.246 RESID 28 (G): H 8.940 8.940 8.695 0.245 RESID 29 (K): N 122.060 122.060 122.319 -0.259 RESID 29 (K): HA 4.400 4.400 4.698 -0.298 RESID 29 (K): C 175.560 175.560 175.860 -0.300 RESID 29 (K): CA 55.660 55.660 54.557 1.103 RESID 29 (K): CB 32.870 32.870 33.600 -0.730 RESID 29 (K): H 8.350 8.350 7.903 0.447 RESID 30 (T): N 118.150 118.150 116.825 1.325 RESID 30 (T): HA 5.330 5.330 4.929 0.401 RESID 30 (T): C 174.860 174.860 174.453 0.407 RESID 30 (T): CA 62.040 62.040 61.725 0.315 RESID 30 (T): CB 69.420 69.420 69.744 -0.324 RESID 30 (T): H 8.410 8.410 8.329 0.081 RESID 31 (V): N 122.510 122.510 120.503 2.007 RESID 31 (V): HA 4.570 4.570 4.601 -0.030 RESID 31 (V): C 172.970 172.970 173.503 -0.533 RESID 31 (V): CA 59.450 59.450 59.705 -0.255 RESID 31 (V): CB 35.880 35.880 34.813 1.067 RESID 31 (V): H 9.140 9.140 8.916 0.224 RESID 32 (R): N 120.640 120.640 122.821 -2.181 RESID 32 (R): HA 4.750 4.750 4.773 -0.023 RESID 32 (R): C 175.650 175.650 175.002 0.648 RESID 32 (R): CA 53.650 53.650 54.397 -0.747 RESID 32 (R): CB 33.870 33.870 34.332 -0.462 RESID 32 (R): H 8.420 8.420 8.971 -0.551 RESID 33 (T): N 118.590 118.590 119.142 -0.552 RESID 33 (T): HA 3.410 3.410 3.785 -0.375 RESID 33 (T): C 175.020 175.020 175.453 -0.433 RESID 33 (T): CA 65.660 65.660 65.236 0.425 RESID 33 (T): CB 69.400 69.400 68.699 0.701 RESID 33 (T): H 8.370 8.370 8.627 -0.257 RESID 34 (G): N 117.350 117.350 115.714 1.636 RESID 34 (G): C 174.350 174.350 174.648 -0.298 RESID 34 (G): CA 45.000 45.000 44.716 0.284 RESID 34 (G): H 9.090 9.090 8.618 0.472 RESID 35 (D): N 122.240 122.240 122.507 -0.267 RESID 35 (D): HA 4.470 4.470 4.773 -0.303 RESID 35 (D): C 174.570 174.570 175.434 -0.864 RESID 35 (D): CA 55.570 55.570 55.253 0.317 RESID 35 (D): CB 41.680 41.680 41.853 -0.173 RESID 35 (D): H 8.010 8.010 7.787 0.223 RESID 36 (V): N 119.860 119.860 121.015 -1.155 RESID 36 (V): HA 4.950 4.950 4.830 0.120 RESID 36 (V): C 176.330 176.330 175.875 0.455 RESID 36 (V): CA 61.710 61.710 61.182 0.528 RESID 36 (V): CB 32.900 32.900 33.794 -0.894 RESID 36 (V): H 8.330 8.330 8.343 -0.013 RESID 37 (I): N 124.990 124.990 127.589 -2.599 RESID 37 (I): HA 4.630 4.630 4.510 0.120 RESID 37 (I): C 174.400 174.400 174.882 -0.482 RESID 37 (I): CA 58.990 58.990 60.482 -1.492 RESID 37 (I): CB 41.810 41.810 41.332 0.478 RESID 37 (I): H 9.160 9.160 8.696 0.464 RESID 38 (G): N 112.060 112.060 112.652 -0.592 RESID 38 (G): C 172.920 172.920 173.732 -0.812 RESID 38 (G): CA 44.580 44.580 44.362 0.218 RESID 38 (G): H 8.660 8.660 8.461 0.199 RESID 39 (I): N 123.220 123.220 124.309 -1.089 RESID 39 (I): HA 4.370 4.370 4.505 -0.135 RESID 39 (I): C 174.500 174.500 175.465 -0.965 RESID 39 (I): CA 59.550 59.550 60.526 -0.976 RESID 39 (I): CB 41.300 41.300 41.709 -0.409 RESID 39 (I): H 8.810 8.810 8.412 0.398 RESID 40 (S): N 121.430 121.430 122.435 -1.005 RESID 40 (S): HA 4.830 4.830 4.970 -0.140 RESID 40 (S): C 174.130 174.130 174.029 0.101 RESID 40 (S): CA 57.770 57.770 57.942 -0.172 RESID 40 (S): CB 63.040 63.040 63.846 -0.806 RESID 40 (S): H 8.540 8.540 8.699 -0.159 RESID 41 (I): N 127.060 127.060 126.412 0.648 RESID 41 (I): HA 4.290 4.290 4.415 -0.125 RESID 41 (I): C 175.280 175.280 175.824 -0.544 RESID 41 (I): CA 60.250 60.250 59.708 0.542 RESID 41 (I): CB 39.840 39.840 38.760 1.080 RESID 41 (I): H 8.930 8.930 8.551 0.379 RESID 42 (L): N 126.770 126.770 129.482 -2.712 RESID 42 (L): HA 3.890 3.890 3.985 -0.095 RESID 42 (L): C 177.130 177.130 176.790 0.340 RESID 42 (L): CA 55.560 55.560 55.354 0.206 RESID 42 (L): CB 39.370 39.370 41.492 -2.122 RESID 42 (L): H 9.380 9.380 8.866 0.514 RESID 43 (G): N 103.820 103.820 104.352 -0.532 RESID 43 (G): C 173.690 173.690 173.676 0.014 RESID 43 (G): CA 45.340 45.340 45.016 0.324 RESID 43 (G): H 8.310 8.310 8.537 -0.227 RESID 44 (K): N 121.160 121.160 120.725 0.435 RESID 44 (K): HA 4.560 4.560 4.550 0.010 RESID 44 (K): C 174.550 174.550 175.061 -0.511 RESID 44 (K): CA 54.140 54.140 55.048 -0.908 RESID 44 (K): CB 34.620 34.620 34.652 -0.032 RESID 44 (K): H 7.730 7.730 7.611 0.119 RESID 45 (E): N 124.090 124.090 126.396 -2.306 RESID 45 (E): HA 4.280 4.280 4.479 -0.199 RESID 45 (E): C 175.730 175.730 175.699 0.031 RESID 45 (E): CA 56.730 56.730 56.116 0.614 RESID 45 (E): CB 30.070 30.070 30.700 -0.630 RESID 45 (E): H 8.490 8.490 8.710 -0.220 RESID 46 (V): N 129.960 129.960 127.150 2.810 RESID 46 (V): HA 4.030 4.030 4.395 -0.365 RESID 46 (V): C 174.610 174.610 173.882 0.728 RESID 46 (V): CA 61.680 61.680 60.293 1.387 RESID 46 (V): CB 33.880 33.880 34.095 -0.215 RESID 46 (V): H 8.920 8.920 8.531 0.389 RESID 47 (K): N 124.790 124.790 127.816 -3.026 RESID 47 (K): HA 5.120 5.120 4.881 0.239 RESID 47 (K): C 175.380 175.380 175.486 -0.106 RESID 47 (K): CA 55.200 55.200 55.288 -0.088 RESID 47 (K): CB 34.670 34.670 33.806 0.863 RESID 47 (K): H 7.860 7.860 8.477 -0.617 RESID 48 (F): N 118.270 118.270 123.896 -5.626 RESID 48 (F): HA 4.960 4.960 4.901 0.059 RESID 48 (F): C 173.950 173.950 174.761 -0.811 RESID 48 (F): CA 55.910 55.910 57.023 -1.113 RESID 48 (F): CB 42.950 42.950 41.758 1.192 RESID 48 (F): H 9.270 9.270 8.848 0.422 RESID 49 (K): N 121.960 121.960 123.335 -1.375 RESID 49 (K): HA 4.910 4.910 4.900 0.010 RESID 49 (K): C 176.230 176.230 175.539 0.691 RESID 49 (K): CA 53.910 53.910 54.615 -0.705 RESID 49 (K): CB 35.170 35.170 36.126 -0.956 RESID 49 (K): H 9.170 9.170 8.561 0.609 RESID 50 (V): N 127.140 127.140 127.305 -0.165 RESID 50 (V): HA 4.170 4.170 4.032 0.138 RESID 50 (V): C 175.500 175.500 176.387 -0.887 RESID 50 (V): CA 61.980 61.980 63.301 -1.321 RESID 50 (V): CB 29.490 29.490 31.126 -1.636 RESID 50 (V): H 9.400 9.400 8.341 1.059 RESID 51 (V): N 132.840 132.840 130.030 2.810 RESID 51 (V): HA 3.650 3.650 3.915 -0.265 RESID 51 (V): C 176.440 176.440 176.144 0.296 RESID 51 (V): CA 64.930 64.930 65.075 -0.145 RESID 51 (V): CB 32.130 32.130 32.032 0.098 RESID 51 (V): H 8.390 8.390 8.462 -0.072 RESID 52 (Q): N 114.500 114.500 115.035 -0.535 RESID 52 (Q): HA 4.270 4.270 4.566 -0.296 RESID 52 (Q): C 172.290 172.290 173.396 -1.106 RESID 52 (Q): CA 56.640 56.640 55.818 0.822 RESID 52 (Q): CB 32.630 32.630 32.391 0.240 RESID 52 (Q): H 7.470 7.470 7.560 -0.090 RESID 53 (A): N 131.410 131.410 127.609 3.801 RESID 53 (A): HA 4.830 4.830 4.901 -0.071 RESID 53 (A): C 174.270 174.270 174.958 -0.688 RESID 53 (A): CA 50.800 50.800 50.362 0.438 RESID 53 (A): CB 20.100 20.100 22.273 -2.173 RESID 53 (A): H 8.200 8.200 8.780 -0.580 RESID 54 (Y): N 124.140 124.140 123.331 0.809 RESID 54 (Y): HA 4.540 4.540 4.996 -0.456 RESID 54 (Y): CA 54.270 54.270 55.334 -1.064 RESID 54 (Y): CB 41.360 41.360 41.815 -0.455 RESID 54 (Y): H 8.860 8.860 8.559 0.301 RESID 55 (P): HA 4.120 4.120 4.370 -0.250 RESID 55 (P): CA 63.450 63.450 62.320 1.130 RESID 55 (P): CB 34.170 34.170 32.702 1.468 RESID 56 (S): N 106.200 106.200 115.048 -8.848 RESID 56 (S): HA 4.720 4.720 4.752 -0.032 RESID 56 (S): CA 54.250 54.250 56.086 -1.836 RESID 56 (S): CB 64.530 64.530 64.287 0.243 RESID 56 (S): H 7.380 7.380 8.244 -0.864 RESID 57 (P): HA 4.880 4.880 4.431 0.449 RESID 57 (P): CA 62.990 62.990 62.482 0.508 RESID 57 (P): CB 35.220 35.220 32.445 2.775 RESID 58 (L): N 120.480 120.480 121.788 -1.308 RESID 58 (L): HA 4.430 4.430 4.683 -0.253 RESID 58 (L): C 174.570 174.570 174.922 -0.352 RESID 58 (L): CA 53.900 53.900 54.074 -0.174 RESID 58 (L): CB 44.210 44.210 46.237 -2.027 RESID 58 (L): H 8.960 8.960 8.385 0.575 RESID 59 (R): N 125.180 125.180 125.461 -0.281 RESID 59 (R): HA 4.930 4.930 4.445 0.485 RESID 59 (R): C 175.460 175.460 175.392 0.068 RESID 59 (R): CA 54.040 54.040 55.382 -1.342 RESID 59 (R): CB 30.550 30.550 31.165 -0.615 RESID 59 (R): H 8.130 8.130 8.557 -0.427 RESID 60 (V): N 128.170 128.170 128.497 -0.327 RESID 60 (V): HA 3.410 3.410 3.979 -0.569 RESID 60 (V): C 175.460 175.460 174.758 0.702 RESID 60 (V): CA 65.210 65.210 63.591 1.619 RESID 60 (V): CB 29.840 29.840 31.757 -1.917 RESID 60 (V): H 8.450 8.450 8.323 0.127 RESID 61 (E): N 127.670 127.670 127.046 0.624 RESID 61 (E): HA 4.870 4.870 4.653 0.217 RESID 61 (E): C 176.960 176.960 176.695 0.265 RESID 61 (E): CA 54.330 54.330 54.509 -0.179 RESID 61 (E): CB 33.280 33.280 33.622 -0.342 RESID 61 (E): H 8.620 8.620 7.749 0.871 RESID 62 (D): N 121.140 121.140 122.414 -1.274 RESID 62 (D): HA 4.150 4.150 4.290 -0.140 RESID 62 (D): C 177.460 177.460 177.448 0.012 RESID 62 (D): CA 57.620 57.620 57.474 0.146 RESID 62 (D): CB 40.360 40.360 40.716 -0.356 RESID 62 (D): H 8.700 8.700 8.837 -0.137 RESID 63 (R): N 112.890 112.890 116.900 -4.010 RESID 63 (R): HA 4.280 4.280 4.181 0.099 RESID 63 (R): C 176.510 176.510 177.119 -0.609 RESID 63 (R): CA 55.450 55.450 56.880 -1.430 RESID 63 (R): CB 29.990 29.990 30.539 -0.549 RESID 63 (R): H 7.760 7.760 7.961 -0.201 RESID 64 (T): N 120.650 120.650 116.097 4.553 RESID 64 (T): HA 4.020 4.020 4.345 -0.325 RESID 64 (T): C 173.810 173.810 174.120 -0.310 RESID 64 (T): CA 64.060 64.060 63.243 0.817 RESID 64 (T): CB 69.350 69.350 69.848 -0.498 RESID 64 (T): H 7.700 7.700 7.603 0.097 RESID 65 (K): N 130.950 130.950 126.596 4.354 RESID 65 (K): HA 4.270 4.270 4.514 -0.244 RESID 65 (K): C 174.560 174.560 175.262 -0.702 RESID 65 (K): CA 56.280 56.280 56.053 0.227 RESID 65 (K): CB 33.120 33.120 33.910 -0.790 RESID 65 (K): H 8.520 8.520 8.229 0.291 RESID 66 (I): N 128.020 128.020 124.344 3.676 RESID 66 (I): HA 4.850 4.850 4.781 0.069 RESID 66 (I): C 174.650 174.650 176.096 -1.446 RESID 66 (I): CA 59.820 59.820 60.263 -0.443 RESID 66 (I): CB 38.280 38.280 40.236 -1.956 RESID 66 (I): H 8.430 8.430 8.503 -0.073 RESID 67 (T): N 123.870 123.870 123.457 0.413 RESID 67 (T): HA 4.470 4.470 4.749 -0.279 RESID 67 (T): C 172.760 172.760 172.626 0.134 RESID 67 (T): CA 60.740 60.740 61.580 -0.840 RESID 67 (T): CB 71.320 71.320 71.531 -0.211 RESID 67 (T): H 8.870 8.870 8.479 0.391 RESID 68 (L): N 127.070 127.070 127.795 -0.725 RESID 68 (L): HA 5.140 5.140 5.035 0.105 RESID 68 (L): C 176.610 176.610 176.080 0.530 RESID 68 (L): CA 53.280 53.280 54.191 -0.911 RESID 68 (L): CB 42.600 42.600 43.614 -1.014 RESID 68 (L): H 8.820 8.820 8.643 0.177 RESID 69 (V): N 124.120 124.120 127.407 -3.287 RESID 69 (V): HA 4.260 4.260 4.306 -0.046 RESID 69 (V): CA 61.350 61.350 62.620 -1.270 RESID 69 (V): CB 32.790 32.790 32.096 0.694 RESID 69 (V): H 8.800 8.800 8.539 0.261 RESID 70 (T): N 114.500 114.500 120.524 -6.024 RESID 70 (T): HA 4.410 4.410 4.392 0.018 RESID 70 (T): CA 60.800 60.800 61.736 -0.936 RESID 70 (T): CB 69.650 69.650 69.447 0.203 RESID 70 (T): H 8.160 8.160 8.640 -0.480 RESID 72 (P): HA 3.930 3.930 4.435 -0.505 RESID 72 (P): CA 64.520 64.520 63.966 0.554 RESID 72 (P): CB 34.140 34.140 32.080 2.060 RESID 73 (V): N 117.500 117.500 115.313 2.187 RESID 73 (V): HA 4.520 4.520 4.406 0.114 RESID 73 (V): C 174.100 174.100 174.331 -0.231 RESID 73 (V): CA 60.010 60.010 59.105 0.905 RESID 73 (V): CB 33.330 33.330 34.527 -1.197 RESID 73 (V): H 7.410 7.410 7.325 0.085 RESID 74 (D): N 124.500 124.500 121.711 2.789 RESID 74 (D): HA 4.910 4.910 4.812 0.098 RESID 74 (D): C 174.000 174.000 175.408 -1.408 RESID 74 (D): CA 53.450 53.450 53.731 -0.281 RESID 74 (D): CB 43.350 43.350 41.214 2.136 RESID 74 (D): H 8.290 8.290 8.373 -0.083 RESID 75 (V): N 122.400 122.400 123.944 -1.544 RESID 75 (V): HA 4.690 4.690 4.276 0.414 RESID 75 (V): C 174.600 174.600 175.210 -0.610 RESID 75 (V): CA 61.200 61.200 61.576 -0.376 RESID 75 (V): CB 33.330 33.330 32.736 0.594 RESID 75 (V): H 7.780 7.780 8.350 -0.570 RESID 76 (L): N 130.300 130.300 127.321 2.979 RESID 76 (L): HA 4.720 4.720 4.679 0.041 RESID 76 (L): C 174.400 174.400 175.921 -1.521 RESID 76 (L): CA 53.630 53.630 54.091 -0.461 RESID 76 (L): CB 44.960 44.960 43.497 1.463 RESID 76 (L): H 9.200 9.200 8.367 0.833 RESID 77 (E): N 118.600 118.600 123.129 -4.529 RESID 77 (E): HA 5.320 5.320 4.468 0.852 RESID 77 (E): C 174.900 174.900 174.855 0.045 RESID 77 (E): CA 54.090 54.090 55.869 -1.779 RESID 77 (E): CB 34.200 34.200 31.940 2.260 RESID 77 (E): H 8.010 8.010 8.488 -0.478 RESID 78 (A): N 124.500 124.500 125.247 -0.747 RESID 78 (A): HA 4.640 4.640 4.539 0.101 RESID 78 (A): C 175.500 175.500 176.735 -1.235 RESID 78 (A): CA 50.680 50.680 51.553 -0.873 RESID 78 (A): CB 20.810 20.810 20.489 0.321 RESID 78 (A): H 8.800 8.800 8.223 0.577 RESID 79 (K): HA 4.480 4.480 4.343 0.137 RESID 79 (K): C 174.700 174.700 175.614 -0.914 RESID 79 (K): CA 56.100 56.100 56.341 -0.241 RESID 79 (K): CB 30.940 30.940 32.806 -1.865 RESID 80 (I): N 127.300 127.300 124.168 3.132 RESID 80 (I): HA 4.080 4.080 4.246 -0.166 RESID 80 (I): C 172.700 172.700 175.042 -2.342 RESID 80 (I): CA 59.940 59.940 60.240 -0.300 RESID 80 (I): CB 40.930 40.930 38.821 2.109 RESID 80 (I): H 7.380 7.380 8.464 -1.084 RESID 81 (K): HA 4.280 4.280 4.556 -0.276 RESID 81 (K): CA 56.120 56.120 55.819 0.301 RESID 81 (K): CB 32.750 32.750 32.995 -0.245 RESID 82 (G): N 113.000 113.000 112.352 0.648 RESID 82 (G): C 174.600 174.600 174.171 0.429 RESID 82 (G): CA 46.870 46.870 44.624 2.245 RESID 82 (G): H 8.210 8.210 8.737 -0.527 RESID 83 (I): N 121.200 121.200 119.132 2.068 RESID 83 (I): HA 3.340 3.340 3.863 -0.523 RESID 83 (I): C 175.000 175.000 176.380 -1.380 RESID 83 (I): CA 64.710 64.710 62.171 2.539 RESID 83 (I): CB 37.490 37.490 37.886 -0.396 RESID 83 (I): H 8.350 8.350 8.111 0.239 RESID 84 (K): N 129.400 129.400 129.352 0.048 RESID 84 (K): HA 4.490 4.490 4.358 0.132 RESID 84 (K): C 175.000 175.000 176.170 -1.170 RESID 84 (K): CA 56.070 56.070 56.913 -0.842 RESID 84 (K): CB 34.490 34.490 34.359 0.131 RESID 84 (K): H 9.160 9.160 8.740 0.420 RESID 85 (D): N 117.500 117.500 117.528 -0.028 RESID 85 (D): HA 4.780 4.780 4.918 -0.138 RESID 85 (D): C 173.200 173.200 173.721 -0.521 RESID 85 (D): CA 53.090 53.090 53.966 -0.876 RESID 85 (D): CB 44.490 44.490 45.359 -0.869 RESID 85 (D): H 7.990 7.990 7.803 0.187 RESID 86 (V): N 119.400 119.400 121.699 -2.299 RESID 86 (V): HA 5.170 5.170 4.520 0.650 RESID 86 (V): C 172.500 172.500 175.220 -2.720 RESID 86 (V): CA 59.750 59.750 61.252 -1.502 RESID 86 (V): CB 35.160 35.160 34.185 0.975 RESID 86 (V): H 8.210 8.210 8.511 -0.301 RESID 87 (I): N 127.100 127.100 128.166 -1.066 RESID 87 (I): HA 4.210 4.210 4.444 -0.234 RESID 87 (I): C 173.600 173.600 174.389 -0.789 RESID 87 (I): CA 60.470 60.470 60.343 0.128 RESID 87 (I): CB 41.490 41.490 40.336 1.154 RESID 87 (I): H 9.190 9.190 8.781 0.409 RESID 88 (L): N 125.700 125.700 129.190 -3.490 RESID 88 (L): HA 5.040 5.040 4.722 0.318 RESID 88 (L): C 174.500 174.500 175.148 -0.648 RESID 88 (L): CA 52.940 52.940 54.184 -1.244 RESID 88 (L): CB 43.510 43.510 44.387 -0.877 RESID 88 (L): H 7.840 7.840 8.439 -0.599 RESID 89 (D): N 127.800 127.800 126.000 1.800 RESID 89 (D): HA 4.770 4.770 5.002 -0.232 RESID 89 (D): C 174.100 174.100 176.637 -2.537 RESID 89 (D): CA 52.620 52.620 52.234 0.386 RESID 89 (D): CB 44.070 44.070 44.583 -0.513 RESID 89 (D): H 8.280 8.280 8.720 -0.440 RESID 90 (E): N 122.400 122.400 123.120 -0.720 RESID 90 (E): HA 3.850 3.850 4.090 -0.240 RESID 90 (E): CA 58.830 58.830 59.360 -0.530 RESID 90 (E): CB 29.410 29.410 29.846 -0.436 RESID 90 (E): H 8.980 8.980 8.781 0.199 RESID 91 (N): HA 4.280 4.280 4.924 -0.644 RESID 91 (N): C 173.600 173.600 173.922 -0.322 RESID 91 (N): CA 54.160 54.160 52.706 1.454 RESID 91 (N): CB 39.900 39.900 40.040 -0.140 RESID 92 (L): N 117.400 117.400 120.467 -3.067 RESID 92 (L): HA 5.030 5.030 4.623 0.407 RESID 92 (L): C 174.700 174.700 173.805 0.895 RESID 92 (L): CA 53.700 53.700 55.492 -1.792 RESID 92 (L): CB 47.250 47.250 46.148 1.102 RESID 92 (L): H 7.110 7.110 7.862 -0.752 RESID 93 (I): N 121.300 121.300 122.843 -1.543 RESID 93 (I): HA 4.450 4.450 4.543 -0.093 RESID 93 (I): C 174.000 174.000 174.203 -0.203 RESID 93 (I): CA 60.970 60.970 60.642 0.327 RESID 93 (I): CB 40.630 40.630 40.980 -0.350 RESID 93 (I): H 8.450 8.450 8.515 -0.065 RESID 94 (V): N 128.000 128.000 127.677 0.323 RESID 94 (V): HA 4.840 4.840 4.861 -0.021 RESID 94 (V): C 174.000 174.000 174.521 -0.521 RESID 94 (V): CA 61.100 61.100 61.084 0.015 RESID 94 (V): CB 32.120 32.120 33.944 -1.824 RESID 94 (V): H 8.970 8.970 8.458 0.512 RESID 95 (V): N 127.700 127.700 126.792 0.908 RESID 95 (V): HA 4.670 4.670 4.622 0.048 RESID 95 (V): C 173.300 173.300 174.599 -1.299 RESID 95 (V): CA 60.840 60.840 60.979 -0.139 RESID 95 (V): CB 34.240 34.240 34.929 -0.689 RESID 95 (V): H 9.420 9.420 8.612 0.808 RESID 96 (I): N 126.000 126.000 127.409 -1.409 RESID 96 (I): HA 5.220 5.220 4.958 0.262 RESID 96 (I): C 177.100 177.100 175.717 1.383 RESID 96 (I): CA 59.570 59.570 59.821 -0.251 RESID 96 (I): CB 40.750 40.750 40.438 0.312 RESID 96 (I): H 8.460 8.460 8.786 -0.326 RESID 97 (T): N 118.100 118.100 118.288 -0.188 RESID 97 (T): HA 5.250 5.250 4.871 0.379 RESID 97 (T): C 176.300 176.300 175.747 0.553 RESID 97 (T): CA 59.650 59.650 59.781 -0.131 RESID 97 (T): CB 71.890 71.890 71.301 0.589 RESID 97 (T): H 9.050 9.050 8.438 0.612 RESID 98 (E): N 120.100 120.100 123.252 -3.152 RESID 98 (E): HA 4.120 4.120 3.957 0.163 RESID 98 (E): C 176.200 176.200 177.538 -1.338 RESID 98 (E): CA 57.890 57.890 59.097 -1.207 RESID 98 (E): CB 29.530 29.530 29.721 -0.191 RESID 98 (E): H 9.220 9.220 8.255 0.965 RESID 99 (E): HA 4.150 4.150 4.301 -0.151 RESID 99 (E): C 174.200 174.200 175.913 -1.713 RESID 99 (E): CA 58.210 58.210 56.132 2.078 RESID 99 (E): CB 29.870 29.870 28.728 1.142 RESID 100 (N): N 113.200 113.200 114.671 -1.471 RESID 100 (N): HA 4.110 4.110 4.417 -0.307 RESID 100 (N): C 173.700 173.700 173.438 0.262 RESID 100 (N): CA 54.400 54.400 54.467 -0.067 RESID 100 (N): CB 35.860 35.860 36.335 -0.475 RESID 100 (N): H 8.020 8.020 8.050 -0.030 RESID 101 (E): N 115.500 115.500 118.104 -2.604 RESID 101 (E): HA 5.150 5.150 4.770 0.380 RESID 101 (E): C 174.900 174.900 174.275 0.625 RESID 101 (E): CA 55.050 55.050 55.079 -0.029 RESID 101 (E): CB 31.400 31.400 33.275 -1.875 RESID 101 (E): H 7.230 7.230 7.390 -0.160 RESID 102 (V): N 122.700 122.700 123.959 -1.259 RESID 102 (V): HA 4.920 4.920 4.700 0.220 RESID 102 (V): C 173.700 173.700 174.343 -0.643 RESID 102 (V): CA 60.920 60.920 61.007 -0.087 RESID 102 (V): CB 33.810 33.810 33.400 0.410 RESID 102 (V): H 8.710 8.710 8.785 -0.075 RESID 103 (L): N 127.300 127.300 128.192 -0.892 RESID 103 (L): HA 4.300 4.300 4.933 -0.633 RESID 103 (L): C 174.500 174.500 175.380 -0.880 RESID 103 (L): CA 53.820 53.820 53.680 0.140 RESID 103 (L): H 9.140 9.140 8.468 0.672 RESID 104 (I): N 122.200 122.200 121.629 0.571 RESID 104 (I): HA 4.740 4.740 4.718 0.022 RESID 104 (I): C 173.600 173.600 174.532 -0.932 RESID 104 (I): CA 60.220 60.220 60.380 -0.160 RESID 104 (I): CB 39.150 39.150 39.734 -0.584 RESID 104 (I): H 8.470 8.470 8.223 0.247 RESID 105 (F): N 126.600 126.600 125.251 1.349 RESID 105 (F): HA 5.570 5.570 5.742 -0.172 RESID 105 (F): C 175.800 175.800 175.296 0.504 RESID 105 (F): CA 55.450 55.450 55.791 -0.341 RESID 105 (F): CB 43.670 43.670 42.629 1.041 RESID 105 (F): H 9.330 9.330 9.115 0.215 RESID 106 (N): N 116.000 116.000 118.540 -2.540 RESID 106 (N): HA 5.470 5.470 5.034 0.436 RESID 106 (N): C 176.700 176.700 176.914 -0.214 RESID 106 (N): CA 50.500 50.500 51.156 -0.656 RESID 106 (N): CB 38.600 38.600 39.531 -0.931 RESID 106 (N): H 7.710 7.710 8.278 -0.568 RESID 107 (Q): N 114.500 114.500 119.249 -4.749 RESID 107 (Q): HA 3.890 3.890 4.110 -0.220 RESID 107 (Q): C 173.700 173.700 176.581 -2.881 RESID 107 (Q): CA 57.510 57.510 58.576 -1.066 RESID 107 (Q): CB 27.090 27.090 28.720 -1.630 RESID 107 (Q): H 8.040 8.040 8.765 -0.725 RESID 108 (N): N 115.800 115.800 115.610 0.190 RESID 108 (N): HA 4.670 4.670 4.628 0.042 RESID 108 (N): C 173.600 173.600 174.966 -1.366 RESID 108 (N): CA 52.090 52.090 53.094 -1.004 RESID 108 (N): CB 38.860 38.860 38.641 0.219 RESID 108 (N): H 7.440 7.440 8.234 -0.794 RESID 109 (L): N 115.200 115.200 119.183 -3.983 RESID 109 (L): HA 3.530 3.530 3.844 -0.314 RESID 109 (L): C 174.700 174.700 175.133 -0.433 RESID 109 (L): CA 55.770 55.770 56.099 -0.329 RESID 109 (L): CB 38.700 38.700 40.244 -1.544 RESID 109 (L): H 8.220 8.220 7.699 0.521 RESID 110 (E): N 117.600 117.600 118.858 -1.258 RESID 110 (E): HA 4.420 4.420 4.711 -0.291 RESID 110 (E): C 175.800 175.800 175.667 0.133 RESID 110 (E): CA 55.180 55.180 54.659 0.521 RESID 110 (E): CB 28.820 28.820 31.755 -2.935 RESID 110 (E): H 7.550 7.550 8.187 -0.637 RESID 111 (E): N 125.900 125.900 122.273 3.627 RESID 111 (E): HA 3.830 3.830 4.182 -0.352 RESID 111 (E): C 175.400 175.400 176.167 -0.767 RESID 111 (E): CA 56.640 56.640 56.768 -0.128 RESID 111 (E): CB 30.620 30.620 29.418 1.202 RESID 111 (E): H 8.350 8.350 8.856 -0.506 RESID 112 (L): N 128.000 128.000 128.131 -0.131 RESID 112 (L): HA 4.270 4.270 4.472 -0.202 RESID 112 (L): C 176.100 176.100 176.514 -0.414 RESID 112 (L): CA 55.030 55.030 55.484 -0.454 RESID 112 (L): CB 42.770 42.770 43.963 -1.193 RESID 112 (L): H 9.110 9.110 8.307 0.803 RESID 113 (Y): N 116.300 116.300 119.354 -3.054 RESID 113 (Y): HA 4.330 4.330 4.640 -0.310 RESID 113 (Y): C 171.700 171.700 172.988 -1.288 RESID 113 (Y): CA 57.960 57.960 57.251 0.709 RESID 113 (Y): CB 41.720 41.720 42.282 -0.562 RESID 113 (Y): H 7.250 7.250 7.437 -0.187 RESID 114 (R): N 126.200 126.200 127.154 -0.954 RESID 114 (R): HA 5.020 5.020 4.804 0.216 RESID 114 (R): C 173.500 173.500 174.370 -0.870 RESID 114 (R): CA 54.620 54.620 54.772 -0.152 RESID 114 (R): CB 33.450 33.450 32.283 1.167 RESID 114 (R): H 6.560 6.560 8.017 -1.457 RESID 115 (G): N 111.300 111.300 113.053 -1.753 RESID 115 (G): C 178.100 178.100 171.216 6.884 RESID 115 (G): CA 44.410 44.410 44.480 -0.070 RESID 115 (G): H 8.320 8.320 8.233 0.087 RESID 116 (K): HA 4.770 4.770 4.452 0.318 RESID 116 (K): C 174.400 174.400 174.633 -0.233 RESID 116 (K): CA 55.190 55.190 55.153 0.037 RESID 116 (K): CB 34.340 34.340 35.142 -0.802 RESID 117 (F): N 125.800 125.800 123.305 2.495 RESID 117 (F): HA 4.550 4.550 4.852 -0.302 RESID 117 (F): C 174.000 174.000 176.505 -2.505 RESID 117 (F): CA 56.850 56.850 56.803 0.047 RESID 117 (F): CB 41.160 41.160 40.774 0.386 RESID 117 (F): H 8.090 8.090 8.411 -0.321 RESID 119 (N): HA 4.660 4.660 4.840 -0.180 RESID 119 (N): C 173.500 173.500 174.549 -1.049 RESID 119 (N): CA 52.480 52.480 52.474 0.006 RESID 119 (N): CB 38.190 38.190 38.033 0.157 RESID 120 (L): N 120.200 120.200 122.387 -2.187 RESID 120 (L): HA 3.830 3.830 4.156 -0.326 RESID 120 (L): C 175.000 175.000 176.310 -1.310 RESID 120 (L): CA 56.270 56.270 56.118 0.152 RESID 120 (L): CB 42.770 42.770 42.257 0.513 RESID 120 (L): H 6.900 6.900 7.693 -0.793 RESID 121 (N): N 124.200 124.200 124.626 -0.426 RESID 121 (N): HA 4.890 4.890 4.865 0.025 RESID 121 (N): C 174.300 174.300 175.433 -1.133 RESID 121 (N): CA 53.880 53.880 53.866 0.014 RESID 121 (N): CB 40.440 40.440 40.403 0.037 RESID 121 (N): H 8.900 8.900 8.612 0.288 RESID 122 (K): N 115.100 115.100 119.804 -4.704 RESID 122 (K): HA 4.470 4.470 4.635 -0.165 RESID 122 (K): C 172.500 172.500 174.069 -1.569 RESID 122 (K): CA 55.700 55.700 55.604 0.096 RESID 122 (K): CB 35.660 35.660 36.792 -1.132 RESID 122 (K): H 7.410 7.410 7.784 -0.374 RESID 123 (V): N 121.500 121.500 121.997 -0.497 RESID 123 (V): HA 4.820 4.820 4.371 0.449 RESID 123 (V): C 173.400 173.400 175.063 -1.663 RESID 123 (V): CA 60.690 60.690 61.412 -0.722 RESID 123 (V): CB 34.150 34.150 33.312 0.838 RESID 123 (V): H 7.730 7.730 8.409 -0.679 RESID 124 (L): N 126.600 126.600 130.855 -4.255 RESID 124 (L): HA 4.720 4.720 4.807 -0.087 RESID 124 (L): C 174.200 174.200 174.797 -0.597 RESID 124 (L): CA 53.380 53.380 54.310 -0.930 RESID 124 (L): CB 45.110 45.110 44.330 0.780 RESID 124 (L): H 9.060 9.060 8.455 0.605 RESID 125 (V): N 120.300 120.300 122.933 -2.633 RESID 125 (V): HA 4.670 4.670 4.552 0.118 RESID 125 (V): C 174.700 174.700 174.547 0.153 RESID 125 (V): CA 60.290 60.290 60.871 -0.581 RESID 125 (V): CB 34.250 34.250 34.669 -0.419 RESID 125 (V): H 8.030 8.030 8.459 -0.429 RESID 126 (R): N 127.100 127.100 128.681 -1.581 RESID 126 (R): HA 4.470 4.470 4.735 -0.265 RESID 126 (R): C 174.400 174.400 175.460 -1.060 RESID 126 (R): CA 55.830 55.830 54.972 0.858 RESID 126 (R): CB 31.300 31.300 32.902 -1.602 RESID 126 (R): H 8.630 8.630 8.423 0.207 RESID 127 (N): HA 4.290 4.290 4.433 -0.143 RESID 127 (N): C 172.600 172.600 174.411 -1.811 RESID 127 (N): CA 56.060 56.060 56.143 -0.083 RESID 127 (N): CB 36.950 36.950 37.733 -0.783 RESID 128 (D): N 117.600 117.600 119.333 -1.733 RESID 128 (D): HA 4.450 4.450 4.715 -0.265 RESID 128 (D): C 174.000 174.000 175.429 -1.429 RESID 128 (D): CA 53.520 53.520 53.911 -0.391 RESID 128 (D): CB 39.810 39.810 41.802 -1.992 RESID 128 (D): H 8.560 8.560 8.251 0.309 RESID 129 (L): N 121.500 121.500 120.699 0.801 RESID 129 (L): HA 5.070 5.070 4.628 0.442 RESID 129 (L): C 174.800 174.800 175.022 -0.222 RESID 129 (L): CA 53.800 53.800 54.300 -0.500 RESID 129 (L): CB 45.120 45.120 44.168 0.952 RESID 129 (L): H 7.730 7.730 7.811 -0.081 RESID 130 (V): N 120.600 120.600 121.989 -1.389 RESID 130 (V): HA 4.710 4.710 4.542 0.168 RESID 130 (V): C 173.500 173.500 174.388 -0.888 RESID 130 (V): CA 60.520 60.520 61.058 -0.538 RESID 130 (V): CB 33.750 33.750 34.641 -0.891 RESID 130 (V): H 8.410 8.410 7.959 0.451 RESID 131 (V): HA 4.600 4.600 4.811 -0.211 RESID 131 (V): CA 60.590 60.590 60.522 0.068 RESID 131 (V): CB 33.860 33.860 35.502 -1.642 RESID 132 (I): HA 4.300 4.300 4.330 -0.030 RESID 132 (I): C 174.900 174.900 174.445 0.455 RESID 132 (I): CA 60.480 60.480 60.364 0.116 RESID 132 (I): CB 40.050 40.050 40.173 -0.123 RESID 133 (I): N 126.200 126.200 127.406 -1.206 RESID 133 (I): HA 4.670 4.670 4.425 0.245 RESID 133 (I): C 174.200 174.200 174.163 0.037 RESID 133 (I): CA 59.930 59.930 58.571 1.359 RESID 133 (I): CB 39.120 39.120 37.541 1.579 RESID 133 (I): H 8.490 8.490 8.470 0.020 RESID 134 (D): N 130.100 130.100 125.660 4.440 RESID 134 (D): HA 4.950 4.950 5.205 -0.255 RESID 134 (D): C 174.600 174.600 176.672 -2.072 RESID 134 (D): CA 52.390 52.390 51.891 0.499 RESID 134 (D): CB 43.370 43.370 44.117 -0.747 RESID 134 (D): H 8.360 8.360 8.110 0.250 RESID 135 (E): N 118.000 118.000 121.263 -3.263 RESID 135 (E): HA 4.210 4.210 3.952 0.258 RESID 135 (E): C 176.200 176.200 177.564 -1.364 RESID 135 (E): CA 58.750 58.750 59.130 -0.380 RESID 135 (E): CB 30.290 30.290 29.633 0.657 RESID 135 (E): H 7.840 7.840 8.524 -0.684 RESID 136 (Q): N 115.200 115.200 116.034 -0.834 RESID 136 (Q): HA 4.870 4.870 4.237 0.633 RESID 136 (Q): C 174.900 174.900 175.857 -0.957 RESID 136 (Q): CA 55.500 55.500 56.962 -1.462 RESID 136 (Q): CB 30.930 30.930 29.848 1.083 RESID 136 (Q): H 8.860 8.860 8.265 0.595 RESID 137 (K): N 118.100 118.100 115.025 3.075 RESID 137 (K): HA 4.910 4.910 4.502 0.408 RESID 137 (K): C 172.400 172.400 173.681 -1.281 RESID 137 (K): CA 55.900 55.900 55.213 0.687 RESID 137 (K): CB 35.540 35.540 34.934 0.606 RESID 137 (K): H 8.260 8.260 8.033 0.227 RESID 138 (L): N 123.500 123.500 122.154 1.346 RESID 138 (L): HA 4.860 4.860 4.786 0.074 RESID 138 (L): C 174.400 174.400 176.100 -1.700 RESID 138 (L): CA 53.510 53.510 53.811 -0.301 RESID 138 (L): CB 44.960 44.960 44.722 0.238 RESID 138 (L): H 8.410 8.410 8.458 -0.048 RESID 139 (T): N 123.600 123.600 122.699 0.901 RESID 139 (T): HA 4.830 4.830 4.598 0.232 RESID 139 (T): C 171.400 171.400 172.596 -1.196 RESID 139 (T): CA 62.240 62.240 61.644 0.597 RESID 139 (T): CB 70.120 70.120 69.996 0.124 RESID 139 (T): H 8.820 8.820 8.296 0.524 RESID 140 (L): N 130.500 130.500 129.266 1.234 RESID 140 (L): HA 5.030 5.030 4.594 0.436 RESID 140 (L): C 173.700 173.700 175.240 -1.540 RESID 140 (L): CA 53.380 53.380 54.096 -0.716 RESID 140 (L): CB 44.890 44.890 43.692 1.198 RESID 140 (L): H 9.250 9.250 8.652 0.598 RESID 141 (I): N 127.300 127.300 127.377 -0.077 RESID 141 (I): HA 4.660 4.660 4.357 0.303 RESID 141 (I): C 174.200 174.200 174.334 -0.134 RESID 141 (I): CA 59.510 59.510 60.541 -1.031 RESID 141 (I): CB 38.850 38.850 39.931 -1.081 RESID 141 (I): H 9.140 9.140 8.572 0.568 RESID 142 (R): N 126.500 126.500 127.152 -0.652 RESID 142 (R): HA 4.880 4.880 4.605 0.275 RESID 142 (R): C 175.100 175.100 175.826 -0.726 RESID 142 (R): CA 54.540 54.540 55.493 -0.953 RESID 142 (R): CB 31.500 31.500 31.602 -0.102 RESID 142 (R): H 8.550 8.550 8.767 -0.217 N HA C CA CB H RESID -1 (V): -3.289 -0.166 -0.111 0.174 -0.654 -0.320 RESID 0 (I): -0.480 -0.349 -0.226 0.181 -0.222 0.047 RESID 1 (M): 0.707 -0.165 -0.770 -0.391 -1.072 -0.051 RESID 2 (S): 1.471 0.081 0.880 0.149 -2.006 -0.349 RESID 3 (E): 2.525 -0.156 -1.837 -0.240 -0.531 0.974 RESID 4 (L): 2.013 -0.004 -1.461 -0.646 1.335 0.390 RESID 5 (K): 0.837 0.274 0.185 -0.444 0.235 0.389 RESID 6 (L): -1.387 0.419 -0.577 -0.512 1.237 0.541 RESID 7 (K): 1.028 0.429 ----- -0.861 0.495 0.603 RESID 8 (P): ----- -0.419 ----- 0.160 -2.189 ----- RESID 9 (L): 1.442 -0.045 ----- 1.191 -1.464 0.647 RESID 10 (P): ----- 0.091 ----- 0.695 -0.627 ----- RESID 11 (K): -3.582 -0.207 0.187 -0.071 -1.187 -0.170 RESID 12 (V): -2.673 -0.032 -0.929 -0.544 -0.449 -0.526 RESID 13 (E): -0.558 -0.251 0.217 -0.669 0.170 -0.165 RESID 14 (L): -2.212 -0.099 ----- -0.352 -0.399 0.228 RESID 15 (P): ----- 0.163 ----- -0.694 -0.263 ----- RESID 16 (P): ----- 0.155 ----- -0.636 -0.114 ----- RESID 17 (D): 0.589 0.020 0.233 -0.174 -0.008 -0.155 RESID 18 (F): -2.306 0.072 0.183 -0.959 -0.101 0.212 RESID 19 (V): -2.088 -0.280 -1.321 -0.554 -0.185 -0.251 RESID 20 (D): -0.364 -0.030 -0.643 -0.730 0.145 -0.139 RESID 21 (V): -0.476 -0.032 0.135 -0.557 -0.155 -0.165 RESID 22 (I): -0.578 -0.309 -1.371 1.697 1.348 0.145 RESID 23 (R): -2.331 -0.566 -0.785 0.589 -0.053 0.124 RESID 24 (I): -2.081 -0.043 1.270 -0.502 0.058 -0.316 RESID 25 (K): -0.067 0.018 0.589 -1.419 -0.696 0.168 RESID 26 (L): -2.627 0.023 -1.464 -1.623 0.675 0.192 RESID 27 (Q): 2.059 -0.383 0.188 1.117 -0.373 -0.341 RESID 28 (G): 1.116 ----- -0.460 0.246 ----- 0.245 RESID 29 (K): -0.259 -0.298 -0.300 1.103 -0.730 0.447 RESID 30 (T): 1.325 0.401 0.407 0.315 -0.324 0.081 RESID 31 (V): 2.007 -0.030 -0.533 -0.255 1.067 0.224 RESID 32 (R): -2.181 -0.023 0.648 -0.747 -0.462 -0.551 RESID 33 (T): -0.552 -0.375 -0.433 0.425 0.701 -0.257 RESID 34 (G): 1.636 ----- -0.298 0.284 ----- 0.472 RESID 35 (D): -0.267 -0.303 -0.864 0.317 -0.173 0.223 RESID 36 (V): -1.155 0.120 0.455 0.528 -0.894 -0.013 RESID 37 (I): -2.599 0.120 -0.482 -1.492 0.478 0.464 RESID 38 (G): -0.592 ----- -0.812 0.218 ----- 0.199 RESID 39 (I): -1.089 -0.135 -0.965 -0.976 -0.409 0.398 RESID 40 (S): -1.005 -0.140 0.101 -0.172 -0.806 -0.159 RESID 41 (I): 0.648 -0.125 -0.544 0.542 1.080 0.379 RESID 42 (L): -2.712 -0.095 0.340 0.206 -2.122 0.514 RESID 43 (G): -0.532 ----- 0.014 0.324 ----- -0.227 RESID 44 (K): 0.435 0.010 -0.511 -0.908 -0.032 0.119 RESID 45 (E): -2.306 -0.199 0.031 0.614 -0.630 -0.220 RESID 46 (V): 2.810 -0.365 0.728 1.387 -0.215 0.389 RESID 47 (K): -3.026 0.239 -0.106 -0.088 0.863 -0.617 RESID 48 (F): -5.626 0.059 -0.811 -1.113 1.192 0.422 RESID 49 (K): -1.375 0.010 0.691 -0.705 -0.956 0.609 RESID 50 (V): -0.165 0.138 -0.887 -1.321 -1.636 1.059 RESID 51 (V): 2.810 -0.265 0.296 -0.145 0.098 -0.072 RESID 52 (Q): -0.535 -0.296 -1.106 0.822 0.240 -0.090 RESID 53 (A): 3.801 -0.071 -0.688 0.438 -2.173 -0.580 RESID 54 (Y): 0.809 -0.456 ----- -1.064 -0.455 0.301 RESID 55 (P): ----- -0.250 ----- 1.130 1.468 ----- RESID 56 (S): -8.848 -0.032 ----- -1.836 0.243 -0.864 RESID 57 (P): ----- 0.449 ----- 0.508 2.775 ----- RESID 58 (L): -1.308 -0.253 -0.352 -0.174 -2.027 0.575 RESID 59 (R): -0.281 0.485 0.068 -1.342 -0.615 -0.427 RESID 60 (V): -0.327 -0.569 0.702 1.619 -1.917 0.127 RESID 61 (E): 0.624 0.217 0.265 -0.179 -0.342 0.871 RESID 62 (D): -1.274 -0.140 0.012 0.146 -0.356 -0.137 RESID 63 (R): -4.010 0.099 -0.609 -1.430 -0.549 -0.201 RESID 64 (T): 4.553 -0.325 -0.310 0.817 -0.498 0.097 RESID 65 (K): 4.354 -0.244 -0.702 0.227 -0.790 0.291 RESID 66 (I): 3.676 0.069 -1.446 -0.443 -1.956 -0.073 RESID 67 (T): 0.413 -0.279 0.134 -0.840 -0.211 0.391 RESID 68 (L): -0.725 0.105 0.530 -0.911 -1.014 0.177 RESID 69 (V): -3.287 -0.046 ----- -1.270 0.694 0.261 RESID 70 (T): -6.024 0.018 ----- -0.936 0.203 -0.480 RESID 72 (P): ----- -0.505 ----- 0.554 2.060 ----- RESID 73 (V): 2.187 0.114 -0.231 0.905 -1.197 0.085 RESID 74 (D): 2.789 0.098 -1.408 -0.281 2.136 -0.083 RESID 75 (V): -1.544 0.414 -0.610 -0.376 0.594 -0.570 RESID 76 (L): 2.979 0.041 -1.521 -0.461 1.463 0.833 RESID 77 (E): -4.529 0.852 0.045 -1.779 2.260 -0.478 RESID 78 (A): -0.747 0.101 -1.235 -0.873 0.321 0.577 RESID 79 (K): ----- 0.137 -0.914 -0.241 -1.865 ----- RESID 80 (I): 3.132 -0.166 -2.342 -0.300 2.109 -1.084 RESID 81 (K): ----- -0.276 ----- 0.301 -0.245 ----- RESID 82 (G): 0.648 ----- 0.429 2.245 ----- -0.527 RESID 83 (I): 2.068 -0.523 -1.380 2.539 -0.396 0.239 RESID 84 (K): 0.048 0.132 -1.170 -0.842 0.131 0.420 RESID 85 (D): -0.028 -0.138 -0.521 -0.876 -0.869 0.187 RESID 86 (V): -2.299 0.650 -2.720 -1.502 0.975 -0.301 RESID 87 (I): -1.066 -0.234 -0.789 0.128 1.154 0.409 RESID 88 (L): -3.490 0.318 -0.648 -1.244 -0.877 -0.599 RESID 89 (D): 1.800 -0.232 -2.537 0.386 -0.513 -0.440 RESID 90 (E): -0.720 -0.240 ----- -0.530 -0.436 0.199 RESID 91 (N): ----- -0.644 -0.322 1.454 -0.140 ----- RESID 92 (L): -3.067 0.407 0.895 -1.792 1.102 -0.752 RESID 93 (I): -1.543 -0.093 -0.203 0.327 -0.350 -0.065 RESID 94 (V): 0.323 -0.021 -0.521 0.015 -1.824 0.512 RESID 95 (V): 0.908 0.048 -1.299 -0.139 -0.689 0.808 RESID 96 (I): -1.409 0.262 1.383 -0.251 0.312 -0.326 RESID 97 (T): -0.188 0.379 0.553 -0.131 0.589 0.612 RESID 98 (E): -3.152 0.163 -1.338 -1.207 -0.191 0.965 RESID 99 (E): ----- -0.151 -1.713 2.078 1.142 ----- RESID 100 (N): -1.471 -0.307 0.262 -0.067 -0.475 -0.030 RESID 101 (E): -2.604 0.380 0.625 -0.029 -1.875 -0.160 RESID 102 (V): -1.259 0.220 -0.643 -0.087 0.410 -0.075 RESID 103 (L): -0.892 -0.633 -0.880 0.140 ----- 0.672 RESID 104 (I): 0.571 0.022 -0.932 -0.160 -0.584 0.247 RESID 105 (F): 1.349 -0.172 0.504 -0.341 1.041 0.215 RESID 106 (N): -2.540 0.436 -0.214 -0.656 -0.931 -0.568 RESID 107 (Q): -4.749 -0.220 -2.881 -1.066 -1.630 -0.725 RESID 108 (N): 0.190 0.042 -1.366 -1.004 0.219 -0.794 RESID 109 (L): -3.983 -0.314 -0.433 -0.329 -1.544 0.521 RESID 110 (E): -1.258 -0.291 0.133 0.521 -2.935 -0.637 RESID 111 (E): 3.627 -0.352 -0.767 -0.128 1.202 -0.506 RESID 112 (L): -0.131 -0.202 -0.414 -0.454 -1.193 0.803 RESID 113 (Y): -3.054 -0.310 -1.288 0.709 -0.562 -0.187 RESID 114 (R): -0.954 0.216 -0.870 -0.152 1.167 -1.457 RESID 115 (G): -1.753 ----- 6.884 -0.070 ----- 0.087 RESID 116 (K): ----- 0.318 -0.233 0.037 -0.802 ----- RESID 117 (F): 2.495 -0.302 -2.505 0.047 0.386 -0.321 RESID 119 (N): ----- -0.180 -1.049 0.006 0.157 ----- RESID 120 (L): -2.187 -0.326 -1.310 0.152 0.513 -0.793 RESID 121 (N): -0.426 0.025 -1.133 0.014 0.037 0.288 RESID 122 (K): -4.704 -0.165 -1.569 0.096 -1.132 -0.374 RESID 123 (V): -0.497 0.449 -1.663 -0.722 0.838 -0.679 RESID 124 (L): -4.255 -0.087 -0.597 -0.930 0.780 0.605 RESID 125 (V): -2.633 0.118 0.153 -0.581 -0.419 -0.429 RESID 126 (R): -1.581 -0.265 -1.060 0.858 -1.602 0.207 RESID 127 (N): ----- -0.143 -1.811 -0.083 -0.783 ----- RESID 128 (D): -1.733 -0.265 -1.429 -0.391 -1.992 0.309 RESID 129 (L): 0.801 0.442 -0.222 -0.500 0.952 -0.081 RESID 130 (V): -1.389 0.168 -0.888 -0.538 -0.891 0.451 RESID 131 (V): ----- -0.211 ----- 0.068 -1.642 ----- RESID 132 (I): ----- -0.030 0.455 0.116 -0.123 ----- RESID 133 (I): -1.206 0.245 0.037 1.359 1.579 0.020 RESID 134 (D): 4.440 -0.255 -2.072 0.499 -0.747 0.250 RESID 135 (E): -3.263 0.258 -1.364 -0.380 0.657 -0.684 RESID 136 (Q): -0.834 0.633 -0.957 -1.462 1.083 0.595 RESID 137 (K): 3.075 0.408 -1.281 0.687 0.606 0.227 RESID 138 (L): 1.346 0.074 -1.700 -0.301 0.238 -0.048 RESID 139 (T): 0.901 0.232 -1.196 0.597 0.124 0.524 RESID 140 (L): 1.234 0.436 -1.540 -0.716 1.198 0.598 RESID 141 (I): -0.077 0.303 -0.134 -1.031 -1.081 0.568 RESID 142 (R): -0.652 0.275 -0.726 -0.953 -0.102 -0.217 DATA CS_STAT_INFO N RMS: 2.366 ppm Count: 127 Average Difference: 0.590 +/- 2.301 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 150 Average Difference: 0.017 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 1.182 ppm Count: 125 Average Difference: 0.507 +/- 1.072 ppm DATA CS_STAT_INFO CA RMS: 0.826 ppm Count: 143 Average Difference: 0.151 +/- 0.815 ppm DATA CS_STAT_INFO CB RMS: 1.064 ppm Count: 135 Average Difference: 0.158 +/- 1.056 ppm DATA CS_STAT_INFO HN RMS: 0.469 ppm Count: 127 Average Difference: -0.043 +/- 0.469 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID -2 (G): N 110.000 110.000 111.401 -1.401 RESID -2 (G): CA 45.150 45.150 44.549 0.601 RESID -2 (G): H 8.390 8.390 8.280 0.110 RESID -1 (V): N 119.730 119.730 122.343 -2.613 RESID -1 (V): HA 4.040 4.040 4.198 -0.158 RESID -1 (V): C 175.880 175.880 175.890 -0.010 RESID -1 (V): CA 62.110 62.110 62.227 -0.117 RESID -1 (V): CB 32.760 32.760 32.593 0.167 RESID -1 (V): H 7.870 7.870 8.219 -0.349 RESID 0 (I): N 125.570 125.570 127.395 -1.825 RESID 0 (I): HA 4.090 4.090 4.480 -0.390 RESID 0 (I): C 175.850 175.850 175.449 0.401 RESID 0 (I): CA 60.800 60.800 60.503 0.297 RESID 0 (I): CB 38.470 38.470 39.481 -1.011 RESID 0 (I): H 8.230 8.230 8.290 -0.060 RESID 1 (M): N 125.930 125.930 125.331 0.599 RESID 1 (M): HA 4.540 4.540 4.735 -0.195 RESID 1 (M): C 174.830 174.830 175.412 -0.582 RESID 1 (M): CA 54.790 54.790 55.521 -0.731 RESID 1 (M): CB 32.640 32.640 33.310 -0.670 RESID 1 (M): H 8.370 8.370 8.400 -0.030 RESID 2 (S): N 116.400 116.400 117.784 -1.384 RESID 2 (S): HA 5.030 5.030 5.043 -0.013 RESID 2 (S): C 174.330 174.330 173.607 0.723 RESID 2 (S): CA 57.320 57.320 57.218 0.102 RESID 2 (S): CB 64.790 64.790 66.127 -1.337 RESID 2 (S): H 7.990 7.990 8.321 -0.331 RESID 3 (E): N 123.670 123.670 122.485 1.185 RESID 3 (E): HA 5.250 5.250 5.364 -0.114 RESID 3 (E): C 172.980 172.980 174.694 -1.714 RESID 3 (E): CA 55.390 55.390 55.682 -0.292 RESID 3 (E): CB 33.910 33.910 34.410 -0.500 RESID 3 (E): H 9.430 9.430 8.524 0.906 RESID 4 (L): N 125.350 125.350 123.717 1.633 RESID 4 (L): HA 4.870 4.870 5.017 -0.147 RESID 4 (L): C 174.000 174.000 175.357 -1.357 RESID 4 (L): CA 53.020 53.020 53.640 -0.620 RESID 4 (L): CB 46.040 46.040 44.877 1.163 RESID 4 (L): H 8.930 8.930 8.648 0.282 RESID 5 (K): N 124.640 124.640 123.899 0.741 RESID 5 (K): HA 5.360 5.360 4.913 0.447 RESID 5 (K): C 175.660 175.660 175.292 0.368 RESID 5 (K): CA 54.940 54.940 55.446 -0.506 RESID 5 (K): CB 34.280 34.280 34.116 0.164 RESID 5 (K): H 8.840 8.840 8.435 0.405 RESID 6 (L): N 123.460 123.460 124.873 -1.413 RESID 6 (L): HA 5.430 5.430 5.177 0.253 RESID 6 (L): C 174.630 174.630 175.263 -0.633 RESID 6 (L): CA 52.900 52.900 53.301 -0.401 RESID 6 (L): CB 46.910 46.910 45.452 1.458 RESID 6 (L): H 8.820 8.820 8.330 0.490 RESID 7 (K): N 122.230 122.230 122.276 -0.046 RESID 7 (K): HA 5.490 5.490 5.117 0.373 RESID 7 (K): CA 52.270 52.270 52.475 -0.205 RESID 7 (K): CB 37.500 37.500 36.662 0.838 RESID 7 (K): H 9.110 9.110 8.471 0.639 RESID 8 (P): HA 4.100 4.100 4.995 -0.895 RESID 8 (P): CA 62.440 62.440 62.661 -0.221 RESID 8 (P): CB 30.640 30.640 32.817 -2.177 RESID 9 (L): N 123.250 123.250 123.515 -0.265 RESID 9 (L): HA 4.320 4.320 4.418 -0.098 RESID 9 (L): CA 57.680 57.680 56.671 1.009 RESID 9 (L): CB 38.760 38.760 40.136 -1.376 RESID 9 (L): H 8.490 8.490 8.052 0.438 RESID 10 (P): HA 4.530 4.530 4.476 0.054 RESID 10 (P): CA 62.880 62.880 62.144 0.737 RESID 10 (P): CB 31.420 31.420 32.167 -0.747 RESID 11 (K): N 119.160 119.160 122.599 -3.439 RESID 11 (K): HA 4.110 4.110 4.309 -0.199 RESID 11 (K): C 175.680 175.680 175.525 0.155 RESID 11 (K): CA 56.210 56.210 56.451 -0.241 RESID 11 (K): CB 30.660 30.660 32.388 -1.728 RESID 11 (K): H 8.180 8.180 8.351 -0.171 RESID 12 (V): N 121.820 121.820 126.160 -4.340 RESID 12 (V): HA 4.280 4.280 4.247 0.033 RESID 12 (V): C 173.690 173.690 174.569 -0.879 RESID 12 (V): CA 59.830 59.830 60.818 -0.988 RESID 12 (V): CB 34.550 34.550 35.056 -0.506 RESID 12 (V): H 7.530 7.530 8.352 -0.822 RESID 13 (E): N 125.610 125.610 126.716 -1.106 RESID 13 (E): HA 4.330 4.330 4.649 -0.319 RESID 13 (E): C 175.390 175.390 175.393 -0.003 RESID 13 (E): CA 55.220 55.220 55.621 -0.401 RESID 13 (E): CB 29.970 29.970 30.024 -0.054 RESID 13 (E): H 8.270 8.270 8.451 -0.181 RESID 14 (L): N 125.880 125.880 126.772 -0.892 RESID 14 (L): HA 4.520 4.520 4.472 0.048 RESID 14 (L): CA 51.660 51.660 52.215 -0.555 RESID 14 (L): CB 41.750 41.750 41.367 0.383 RESID 14 (L): H 8.480 8.480 8.254 0.226 RESID 15 (P): HA 4.760 4.760 4.612 0.148 RESID 15 (P): CA 61.330 61.330 61.951 -0.621 RESID 15 (P): CB 31.060 31.060 31.365 -0.305 RESID 16 (P): HA 4.390 4.390 4.227 0.163 RESID 16 (P): CA 64.550 64.550 65.113 -0.563 RESID 16 (P): CB 31.770 31.770 31.844 -0.074 RESID 17 (D): N 115.820 115.820 115.162 0.658 RESID 17 (D): HA 4.620 4.620 4.720 -0.100 RESID 17 (D): C 177.100 177.100 177.110 -0.010 RESID 17 (D): CA 53.890 53.890 54.508 -0.618 RESID 17 (D): CB 39.120 39.120 39.288 -0.168 RESID 17 (D): H 8.560 8.560 8.726 -0.166 RESID 18 (F): N 119.610 119.610 122.123 -2.513 RESID 18 (F): HA 4.180 4.180 4.146 0.034 RESID 18 (F): C 176.740 176.740 176.666 0.074 RESID 18 (F): CA 61.020 61.020 61.845 -0.825 RESID 18 (F): CB 39.230 39.230 39.425 -0.195 RESID 18 (F): H 7.940 7.940 7.844 0.096 RESID 19 (V): N 116.370 116.370 117.931 -1.561 RESID 19 (V): HA 3.350 3.350 3.620 -0.270 RESID 19 (V): C 176.400 176.400 177.895 -1.495 RESID 19 (V): CA 66.510 66.510 66.896 -0.386 RESID 19 (V): CB 31.020 31.020 30.761 0.259 RESID 19 (V): H 8.010 8.010 8.118 -0.108 RESID 20 (D): N 119.190 119.190 119.928 -0.738 RESID 20 (D): HA 4.310 4.310 4.367 -0.057 RESID 20 (D): C 178.360 178.360 179.071 -0.711 RESID 20 (D): CA 57.110 57.110 57.516 -0.406 RESID 20 (D): CB 40.450 40.450 40.086 0.364 RESID 20 (D): H 7.420 7.420 7.519 -0.099 RESID 21 (V): N 119.830 119.830 120.122 -0.292 RESID 21 (V): HA 3.510 3.510 3.656 -0.146 RESID 21 (V): C 178.100 178.100 178.162 -0.062 RESID 21 (V): CA 65.570 65.570 65.804 -0.234 RESID 21 (V): CB 31.410 31.410 31.079 0.331 RESID 21 (V): H 7.190 7.190 7.451 -0.261 RESID 22 (I): N 118.490 118.490 119.607 -1.117 RESID 22 (I): HA 3.170 3.170 3.545 -0.375 RESID 22 (I): C 176.660 176.660 178.156 -1.496 RESID 22 (I): CA 65.220 65.220 63.743 1.477 RESID 22 (I): CB 37.500 37.500 36.187 1.313 RESID 22 (I): H 7.660 7.660 7.707 -0.047 RESID 23 (R): N 118.260 118.260 120.562 -2.302 RESID 23 (R): HA 3.380 3.380 3.928 -0.548 RESID 23 (R): C 178.060 178.060 178.838 -0.778 RESID 23 (R): CA 60.570 60.570 60.009 0.561 RESID 23 (R): CB 30.070 30.070 30.078 -0.008 RESID 23 (R): H 7.830 7.830 7.935 -0.105 RESID 24 (I): N 116.750 116.750 117.883 -1.133 RESID 24 (I): HA 3.720 3.720 3.755 -0.035 RESID 24 (I): C 179.090 179.090 177.060 2.030 RESID 24 (I): CA 64.060 64.060 64.550 -0.490 RESID 24 (I): CB 38.030 38.030 37.908 0.122 RESID 24 (I): H 7.350 7.350 7.545 -0.195 RESID 25 (K): N 118.700 118.700 117.954 0.746 RESID 25 (K): HA 4.090 4.090 4.054 0.036 RESID 25 (K): C 178.560 178.560 178.296 0.264 RESID 25 (K): CA 57.650 57.650 57.618 0.032 RESID 25 (K): CB 32.090 32.090 32.711 -0.621 RESID 25 (K): H 7.880 7.880 7.578 0.302 RESID 26 (L): N 116.380 116.380 118.945 -2.565 RESID 26 (L): HA 4.230 4.230 4.211 0.019 RESID 26 (L): C 175.880 175.880 177.038 -1.158 RESID 26 (L): CA 54.090 54.090 55.929 -1.839 RESID 26 (L): CB 43.310 43.310 42.743 0.567 RESID 26 (L): H 7.860 7.860 7.867 -0.007 RESID 27 (Q): N 119.210 119.210 117.082 2.128 RESID 27 (Q): HA 3.530 3.530 3.864 -0.334 RESID 27 (Q): C 177.480 177.480 177.150 0.330 RESID 27 (Q): CA 58.370 58.370 57.357 1.013 RESID 27 (Q): CB 28.300 28.300 28.749 -0.449 RESID 27 (Q): H 7.190 7.190 7.623 -0.433 RESID 28 (G): N 113.490 113.490 113.282 0.208 RESID 28 (G): C 174.070 174.070 174.406 -0.336 RESID 28 (G): CA 45.280 45.280 44.925 0.355 RESID 28 (G): H 8.940 8.940 8.584 0.356 RESID 29 (K): N 122.060 122.060 122.228 -0.168 RESID 29 (K): HA 4.400 4.400 4.606 -0.206 RESID 29 (K): C 175.560 175.560 175.646 -0.086 RESID 29 (K): CA 55.660 55.660 55.307 0.353 RESID 29 (K): CB 32.870 32.870 33.938 -1.068 RESID 29 (K): H 8.350 8.350 7.867 0.483 RESID 30 (T): N 118.150 118.150 117.020 1.130 RESID 30 (T): HA 5.330 5.330 5.088 0.242 RESID 30 (T): C 174.860 174.860 174.763 0.097 RESID 30 (T): CA 62.040 62.040 61.454 0.586 RESID 30 (T): CB 69.420 69.420 69.881 -0.461 RESID 30 (T): H 8.410 8.410 8.320 0.090 RESID 31 (V): N 122.510 122.510 120.751 1.759 RESID 31 (V): HA 4.570 4.570 4.618 -0.048 RESID 31 (V): C 172.970 172.970 173.825 -0.855 RESID 31 (V): CA 59.450 59.450 60.317 -0.867 RESID 31 (V): CB 35.880 35.880 34.949 0.931 RESID 31 (V): H 9.140 9.140 8.959 0.181 RESID 32 (R): N 120.640 120.640 123.129 -2.489 RESID 32 (R): HA 4.750 4.750 4.781 -0.031 RESID 32 (R): C 175.650 175.650 175.470 0.180 RESID 32 (R): CA 53.650 53.650 54.518 -0.868 RESID 32 (R): CB 33.870 33.870 34.376 -0.506 RESID 32 (R): H 8.420 8.420 8.915 -0.495 RESID 33 (T): N 118.590 118.590 117.524 1.066 RESID 33 (T): HA 3.410 3.410 3.859 -0.449 RESID 33 (T): C 175.020 175.020 175.966 -0.946 RESID 33 (T): CA 65.660 65.660 64.954 0.706 RESID 33 (T): CB 69.400 69.400 68.597 0.803 RESID 33 (T): H 8.370 8.370 8.579 -0.209 RESID 34 (G): N 117.350 117.350 116.085 1.265 RESID 34 (G): C 174.350 174.350 174.438 -0.088 RESID 34 (G): CA 45.000 45.000 44.770 0.230 RESID 34 (G): H 9.090 9.090 8.692 0.398 RESID 35 (D): N 122.240 122.240 122.731 -0.491 RESID 35 (D): HA 4.470 4.470 4.692 -0.222 RESID 35 (D): C 174.570 174.570 175.246 -0.676 RESID 35 (D): CA 55.570 55.570 55.216 0.354 RESID 35 (D): CB 41.680 41.680 41.983 -0.303 RESID 35 (D): H 8.010 8.010 7.816 0.194 RESID 36 (V): N 119.860 119.860 121.063 -1.203 RESID 36 (V): HA 4.950 4.950 4.735 0.215 RESID 36 (V): C 176.330 176.330 175.886 0.444 RESID 36 (V): CA 61.710 61.710 61.475 0.235 RESID 36 (V): CB 32.900 32.900 33.819 -0.919 RESID 36 (V): H 8.330 8.330 8.404 -0.074 RESID 37 (I): N 124.990 124.990 128.560 -3.570 RESID 37 (I): HA 4.630 4.630 4.531 0.099 RESID 37 (I): C 174.400 174.400 174.858 -0.458 RESID 37 (I): CA 58.990 58.990 60.508 -1.518 RESID 37 (I): CB 41.810 41.810 41.489 0.321 RESID 37 (I): H 9.160 9.160 8.686 0.474 RESID 38 (G): N 112.060 112.060 112.621 -0.561 RESID 38 (G): C 172.920 172.920 173.569 -0.649 RESID 38 (G): CA 44.580 44.580 44.337 0.244 RESID 38 (G): H 8.660 8.660 8.424 0.236 RESID 39 (I): N 123.220 123.220 124.233 -1.013 RESID 39 (I): HA 4.370 4.370 4.400 -0.030 RESID 39 (I): C 174.500 174.500 175.197 -0.697 RESID 39 (I): CA 59.550 59.550 60.495 -0.945 RESID 39 (I): CB 41.300 41.300 41.803 -0.503 RESID 39 (I): H 8.810 8.810 8.104 0.706 RESID 40 (S): N 121.430 121.430 121.562 -0.132 RESID 40 (S): HA 4.830 4.830 4.865 -0.035 RESID 40 (S): C 174.130 174.130 174.076 0.054 RESID 40 (S): CA 57.770 57.770 57.764 0.006 RESID 40 (S): CB 63.040 63.040 63.770 -0.730 RESID 40 (S): H 8.540 8.540 8.695 -0.155 RESID 41 (I): N 127.060 127.060 129.001 -1.941 RESID 41 (I): HA 4.290 4.290 4.402 -0.112 RESID 41 (I): C 175.280 175.280 175.663 -0.383 RESID 41 (I): CA 60.250 60.250 60.869 -0.619 RESID 41 (I): CB 39.840 39.840 40.234 -0.394 RESID 41 (I): H 8.930 8.930 8.637 0.293 RESID 42 (L): N 126.770 126.770 127.879 -1.109 RESID 42 (L): HA 3.890 3.890 3.919 -0.029 RESID 42 (L): C 177.130 177.130 177.437 -0.307 RESID 42 (L): CA 55.560 55.560 55.527 0.033 RESID 42 (L): CB 39.370 39.370 40.546 -1.176 RESID 42 (L): H 9.380 9.380 9.340 0.040 RESID 43 (G): N 103.820 103.820 103.015 0.805 RESID 43 (G): C 173.690 173.690 174.542 -0.852 RESID 43 (G): CA 45.340 45.340 45.336 0.004 RESID 43 (G): H 8.310 8.310 8.690 -0.380 RESID 44 (K): N 121.160 121.160 122.553 -1.393 RESID 44 (K): HA 4.560 4.560 4.460 0.100 RESID 44 (K): C 174.550 174.550 175.283 -0.733 RESID 44 (K): CA 54.140 54.140 55.323 -1.183 RESID 44 (K): CB 34.620 34.620 33.538 1.082 RESID 44 (K): H 7.730 7.730 7.647 0.083 RESID 45 (E): N 124.090 124.090 125.697 -1.607 RESID 45 (E): HA 4.280 4.280 4.556 -0.276 RESID 45 (E): C 175.730 175.730 175.660 0.070 RESID 45 (E): CA 56.730 56.730 55.999 0.731 RESID 45 (E): CB 30.070 30.070 30.943 -0.873 RESID 45 (E): H 8.490 8.490 8.708 -0.218 RESID 46 (V): N 129.960 129.960 127.510 2.450 RESID 46 (V): HA 4.030 4.030 4.227 -0.197 RESID 46 (V): C 174.610 174.610 173.423 1.187 RESID 46 (V): CA 61.680 61.680 60.255 1.425 RESID 46 (V): CB 33.880 33.880 34.608 -0.728 RESID 46 (V): H 8.920 8.920 8.476 0.444 RESID 47 (K): N 124.790 124.790 128.327 -3.537 RESID 47 (K): HA 5.120 5.120 4.647 0.473 RESID 47 (K): C 175.380 175.380 175.363 0.017 RESID 47 (K): CA 55.200 55.200 55.306 -0.106 RESID 47 (K): CB 34.670 34.670 33.512 1.158 RESID 47 (K): H 7.860 7.860 8.296 -0.436 RESID 48 (F): N 118.270 118.270 123.842 -5.572 RESID 48 (F): HA 4.960 4.960 5.140 -0.180 RESID 48 (F): C 173.950 173.950 174.872 -0.922 RESID 48 (F): CA 55.910 55.910 55.920 -0.010 RESID 48 (F): CB 42.950 42.950 41.430 1.520 RESID 48 (F): H 9.270 9.270 8.673 0.597 RESID 49 (K): N 121.960 121.960 123.336 -1.376 RESID 49 (K): HA 4.910 4.910 4.874 0.036 RESID 49 (K): C 176.230 176.230 175.726 0.504 RESID 49 (K): CA 53.910 53.910 54.473 -0.563 RESID 49 (K): CB 35.170 35.170 35.870 -0.700 RESID 49 (K): H 9.170 9.170 8.625 0.545 RESID 50 (V): N 127.140 127.140 128.842 -1.702 RESID 50 (V): HA 4.170 4.170 3.956 0.214 RESID 50 (V): C 175.500 175.500 176.080 -0.580 RESID 50 (V): CA 61.980 61.980 63.542 -1.562 RESID 50 (V): CB 29.490 29.490 31.021 -1.531 RESID 50 (V): H 9.400 9.400 8.511 0.889 RESID 51 (V): N 132.840 132.840 129.353 3.487 RESID 51 (V): HA 3.650 3.650 3.889 -0.239 RESID 51 (V): C 176.440 176.440 176.333 0.107 RESID 51 (V): CA 64.930 64.930 64.953 -0.023 RESID 51 (V): CB 32.130 32.130 31.982 0.148 RESID 51 (V): H 8.390 8.390 8.541 -0.151 RESID 52 (Q): N 114.500 114.500 114.912 -0.412 RESID 52 (Q): HA 4.270 4.270 4.562 -0.292 RESID 52 (Q): C 172.290 172.290 173.399 -1.109 RESID 52 (Q): CA 56.640 56.640 55.702 0.938 RESID 52 (Q): CB 32.630 32.630 32.389 0.241 RESID 52 (Q): H 7.470 7.470 7.544 -0.074 RESID 53 (A): N 131.410 131.410 126.935 4.475 RESID 53 (A): HA 4.830 4.830 5.092 -0.262 RESID 53 (A): C 174.270 174.270 174.980 -0.710 RESID 53 (A): CA 50.800 50.800 50.462 0.338 RESID 53 (A): CB 20.100 20.100 22.374 -2.274 RESID 53 (A): H 8.200 8.200 8.340 -0.140 RESID 54 (Y): N 124.140 124.140 123.620 0.520 RESID 54 (Y): HA 4.540 4.540 4.997 -0.457 RESID 54 (Y): CA 54.270 54.270 55.645 -1.375 RESID 54 (Y): CB 41.360 41.360 42.189 -0.829 RESID 54 (Y): H 8.860 8.860 8.547 0.313 RESID 55 (P): HA 4.120 4.120 4.341 -0.221 RESID 55 (P): CA 63.450 63.450 62.335 1.115 RESID 55 (P): CB 34.170 34.170 32.773 1.397 RESID 56 (S): N 106.200 106.200 114.596 -8.396 RESID 56 (S): HA 4.720 4.720 4.767 -0.047 RESID 56 (S): CA 54.250 54.250 55.766 -1.516 RESID 56 (S): CB 64.530 64.530 64.628 -0.098 RESID 56 (S): H 7.380 7.380 8.075 -0.695 RESID 57 (P): HA 4.880 4.880 4.423 0.457 RESID 57 (P): CA 62.990 62.990 62.917 0.073 RESID 57 (P): CB 35.220 35.220 32.567 2.653 RESID 58 (L): N 120.480 120.480 122.229 -1.749 RESID 58 (L): HA 4.430 4.430 4.681 -0.251 RESID 58 (L): C 174.570 174.570 174.915 -0.345 RESID 58 (L): CA 53.900 53.900 54.231 -0.331 RESID 58 (L): CB 44.210 44.210 46.140 -1.930 RESID 58 (L): H 8.960 8.960 8.301 0.659 RESID 59 (R): N 125.180 125.180 126.096 -0.916 RESID 59 (R): HA 4.930 4.930 4.674 0.256 RESID 59 (R): C 175.460 175.460 175.545 -0.085 RESID 59 (R): CA 54.040 54.040 55.058 -1.018 RESID 59 (R): CB 30.550 30.550 31.197 -0.647 RESID 59 (R): H 8.130 8.130 8.553 -0.423 RESID 60 (V): N 128.170 128.170 128.144 0.026 RESID 60 (V): HA 3.410 3.410 3.932 -0.522 RESID 60 (V): C 175.460 175.460 174.819 0.641 RESID 60 (V): CA 65.210 65.210 63.728 1.482 RESID 60 (V): CB 29.840 29.840 31.944 -2.103 RESID 60 (V): H 8.450 8.450 8.214 0.236 RESID 61 (E): N 127.670 127.670 126.960 0.710 RESID 61 (E): HA 4.870 4.870 4.582 0.288 RESID 61 (E): C 176.960 176.960 176.490 0.470 RESID 61 (E): CA 54.330 54.330 54.684 -0.354 RESID 61 (E): CB 33.280 33.280 33.210 0.070 RESID 61 (E): H 8.620 8.620 7.774 0.846 RESID 62 (D): N 121.140 121.140 122.522 -1.382 RESID 62 (D): HA 4.150 4.150 4.275 -0.125 RESID 62 (D): C 177.460 177.460 177.471 -0.011 RESID 62 (D): CA 57.620 57.620 57.585 0.035 RESID 62 (D): CB 40.360 40.360 40.841 -0.481 RESID 62 (D): H 8.700 8.700 8.845 -0.145 RESID 63 (R): N 112.890 112.890 117.019 -4.129 RESID 63 (R): HA 4.280 4.280 4.193 0.087 RESID 63 (R): C 176.510 176.510 177.178 -0.668 RESID 63 (R): CA 55.450 55.450 56.988 -1.538 RESID 63 (R): CB 29.990 29.990 30.467 -0.477 RESID 63 (R): H 7.760 7.760 7.978 -0.218 RESID 64 (T): N 120.650 120.650 116.198 4.452 RESID 64 (T): HA 4.020 4.020 4.381 -0.361 RESID 64 (T): C 173.810 173.810 174.286 -0.476 RESID 64 (T): CA 64.060 64.060 63.419 0.641 RESID 64 (T): CB 69.350 69.350 69.656 -0.306 RESID 64 (T): H 7.700 7.700 7.547 0.153 RESID 65 (K): N 130.950 130.950 126.903 4.047 RESID 65 (K): HA 4.270 4.270 4.485 -0.215 RESID 65 (K): C 174.560 174.560 175.162 -0.602 RESID 65 (K): CA 56.280 56.280 56.141 0.139 RESID 65 (K): CB 33.120 33.120 33.830 -0.710 RESID 65 (K): H 8.520 8.520 8.225 0.295 RESID 66 (I): N 128.020 128.020 124.747 3.273 RESID 66 (I): HA 4.850 4.850 4.911 -0.061 RESID 66 (I): C 174.650 174.650 175.958 -1.308 RESID 66 (I): CA 59.820 59.820 60.083 -0.263 RESID 66 (I): CB 38.280 38.280 40.491 -2.211 RESID 66 (I): H 8.430 8.430 8.491 -0.061 RESID 67 (T): N 123.870 123.870 122.413 1.457 RESID 67 (T): HA 4.470 4.470 4.765 -0.295 RESID 67 (T): C 172.760 172.760 172.595 0.165 RESID 67 (T): CA 60.740 60.740 60.989 -0.249 RESID 67 (T): CB 71.320 71.320 71.195 0.125 RESID 67 (T): H 8.870 8.870 8.359 0.511 RESID 68 (L): N 127.070 127.070 127.137 -0.067 RESID 68 (L): HA 5.140 5.140 5.025 0.115 RESID 68 (L): C 176.610 176.610 176.092 0.518 RESID 68 (L): CA 53.280 53.280 53.770 -0.490 RESID 68 (L): CB 42.600 42.600 43.322 -0.722 RESID 68 (L): H 8.820 8.820 8.562 0.258 RESID 69 (V): N 124.120 124.120 126.458 -2.338 RESID 69 (V): HA 4.260 4.260 4.493 -0.233 RESID 69 (V): CA 61.350 61.350 60.945 0.405 RESID 69 (V): CB 32.790 32.790 33.073 -0.283 RESID 69 (V): H 8.800 8.800 8.696 0.104 RESID 70 (T): N 114.500 114.500 115.981 -1.481 RESID 70 (T): HA 4.410 4.410 4.683 -0.273 RESID 70 (T): CA 60.800 60.800 60.390 0.410 RESID 70 (T): CB 69.650 69.650 70.530 -0.880 RESID 70 (T): H 8.160 8.160 8.275 -0.115 RESID 72 (P): HA 3.930 3.930 4.600 -0.670 RESID 72 (P): CA 64.520 64.520 62.383 2.137 RESID 72 (P): CB 34.140 34.140 33.145 0.994 RESID 73 (V): N 117.500 117.500 118.225 -0.725 RESID 73 (V): HA 4.520 4.520 4.180 0.340 RESID 73 (V): C 174.100 174.100 175.413 -1.313 RESID 73 (V): CA 60.010 60.010 62.098 -2.088 RESID 73 (V): CB 33.330 33.330 32.495 0.835 RESID 73 (V): H 7.410 7.410 8.150 -0.740 RESID 74 (D): N 124.500 124.500 125.263 -0.763 RESID 74 (D): HA 4.910 4.910 4.737 0.173 RESID 74 (D): C 174.000 174.000 175.740 -1.740 RESID 74 (D): CA 53.450 53.450 53.669 -0.219 RESID 74 (D): CB 43.350 43.350 42.102 1.248 RESID 74 (D): H 8.290 8.290 8.399 -0.109 RESID 75 (V): N 122.400 122.400 124.392 -1.992 RESID 75 (V): HA 4.690 4.690 4.334 0.356 RESID 75 (V): C 174.600 174.600 175.319 -0.719 RESID 75 (V): CA 61.200 61.200 61.717 -0.517 RESID 75 (V): CB 33.330 33.330 33.124 0.206 RESID 75 (V): H 7.780 7.780 8.373 -0.593 RESID 76 (L): N 130.300 130.300 128.169 2.131 RESID 76 (L): HA 4.720 4.720 4.630 0.090 RESID 76 (L): C 174.400 174.400 176.302 -1.902 RESID 76 (L): CA 53.630 53.630 54.398 -0.768 RESID 76 (L): CB 44.960 44.960 44.054 0.906 RESID 76 (L): H 9.200 9.200 8.437 0.763 RESID 77 (E): N 118.600 118.600 122.230 -3.630 RESID 77 (E): HA 5.320 5.320 4.552 0.768 RESID 77 (E): C 174.900 174.900 175.017 -0.117 RESID 77 (E): CA 54.090 54.090 55.787 -1.697 RESID 77 (E): CB 34.200 34.200 32.134 2.066 RESID 77 (E): H 8.010 8.010 8.516 -0.506 RESID 78 (A): N 124.500 124.500 124.525 -0.025 RESID 78 (A): HA 4.640 4.640 4.502 0.138 RESID 78 (A): C 175.500 175.500 176.943 -1.443 RESID 78 (A): CA 50.680 50.680 51.479 -0.799 RESID 78 (A): CB 20.810 20.810 20.430 0.380 RESID 78 (A): H 8.800 8.800 8.167 0.633 RESID 79 (K): HA 4.480 4.480 4.377 0.103 RESID 79 (K): C 174.700 174.700 175.624 -0.924 RESID 79 (K): CA 56.100 56.100 56.057 0.043 RESID 79 (K): CB 30.940 30.940 32.093 -1.153 RESID 80 (I): N 127.300 127.300 124.148 3.152 RESID 80 (I): HA 4.080 4.080 4.280 -0.200 RESID 80 (I): C 172.700 172.700 174.849 -2.149 RESID 80 (I): CA 59.940 59.940 60.314 -0.374 RESID 80 (I): CB 40.930 40.930 38.736 2.194 RESID 80 (I): H 7.380 7.380 8.453 -1.073 RESID 81 (K): HA 4.280 4.280 4.487 -0.207 RESID 81 (K): CA 56.120 56.120 56.060 0.060 RESID 81 (K): CB 32.750 32.750 33.451 -0.701 RESID 82 (G): N 113.000 113.000 113.429 -0.429 RESID 82 (G): C 174.600 174.600 174.003 0.597 RESID 82 (G): CA 46.870 46.870 44.608 2.262 RESID 82 (G): H 8.210 8.210 8.725 -0.515 RESID 83 (I): N 121.200 121.200 118.949 2.251 RESID 83 (I): HA 3.340 3.340 3.913 -0.573 RESID 83 (I): C 175.000 175.000 176.313 -1.313 RESID 83 (I): CA 64.710 64.710 61.883 2.828 RESID 83 (I): CB 37.490 37.490 38.054 -0.564 RESID 83 (I): H 8.350 8.350 7.986 0.364 RESID 84 (K): N 129.400 129.400 128.461 0.939 RESID 84 (K): HA 4.490 4.490 4.367 0.123 RESID 84 (K): C 175.000 175.000 176.277 -1.277 RESID 84 (K): CA 56.070 56.070 57.101 -1.031 RESID 84 (K): CB 34.490 34.490 34.096 0.394 RESID 84 (K): H 9.160 9.160 8.646 0.514 RESID 85 (D): N 117.500 117.500 117.275 0.225 RESID 85 (D): HA 4.780 4.780 4.928 -0.148 RESID 85 (D): C 173.200 173.200 173.701 -0.501 RESID 85 (D): CA 53.090 53.090 53.948 -0.858 RESID 85 (D): CB 44.490 44.490 45.387 -0.897 RESID 85 (D): H 7.990 7.990 7.781 0.209 RESID 86 (V): N 119.400 119.400 121.537 -2.137 RESID 86 (V): HA 5.170 5.170 4.674 0.496 RESID 86 (V): C 172.500 172.500 175.131 -2.631 RESID 86 (V): CA 59.750 59.750 60.944 -1.194 RESID 86 (V): CB 35.160 35.160 34.667 0.493 RESID 86 (V): H 8.210 8.210 8.459 -0.249 RESID 87 (I): N 127.100 127.100 127.494 -0.394 RESID 87 (I): HA 4.210 4.210 4.455 -0.245 RESID 87 (I): C 173.600 173.600 174.288 -0.688 RESID 87 (I): CA 60.470 60.470 59.064 1.406 RESID 87 (I): CB 41.490 41.490 39.084 2.406 RESID 87 (I): H 9.190 9.190 8.849 0.341 RESID 88 (L): N 125.700 125.700 129.107 -3.407 RESID 88 (L): HA 5.040 5.040 4.695 0.345 RESID 88 (L): C 174.500 174.500 175.355 -0.855 RESID 88 (L): CA 52.940 52.940 54.212 -1.272 RESID 88 (L): CB 43.510 43.510 44.548 -1.038 RESID 88 (L): H 7.840 7.840 8.472 -0.632 RESID 89 (D): N 127.800 127.800 125.239 2.561 RESID 89 (D): HA 4.770 4.770 5.020 -0.250 RESID 89 (D): C 174.100 174.100 176.078 -1.978 RESID 89 (D): CA 52.620 52.620 52.696 -0.076 RESID 89 (D): CB 44.070 44.070 44.414 -0.344 RESID 89 (D): H 8.280 8.280 8.759 -0.479 RESID 90 (E): N 122.400 122.400 123.253 -0.853 RESID 90 (E): HA 3.850 3.850 4.023 -0.173 RESID 90 (E): CA 58.830 58.830 59.053 -0.223 RESID 90 (E): CB 29.410 29.410 29.874 -0.464 RESID 90 (E): H 8.980 8.980 8.717 0.263 RESID 91 (N): HA 4.280 4.280 4.945 -0.665 RESID 91 (N): C 173.600 173.600 173.597 0.003 RESID 91 (N): CA 54.160 54.160 52.789 1.371 RESID 91 (N): CB 39.900 39.900 40.305 -0.405 RESID 92 (L): N 117.400 117.400 119.795 -2.395 RESID 92 (L): HA 5.030 5.030 4.722 0.308 RESID 92 (L): C 174.700 174.700 174.226 0.474 RESID 92 (L): CA 53.700 53.700 54.677 -0.977 RESID 92 (L): CB 47.250 47.250 47.167 0.083 RESID 92 (L): H 7.110 7.110 7.904 -0.794 RESID 93 (I): N 121.300 121.300 121.622 -0.322 RESID 93 (I): HA 4.450 4.450 4.535 -0.085 RESID 93 (I): C 174.000 174.000 174.414 -0.414 RESID 93 (I): CA 60.970 60.970 60.747 0.223 RESID 93 (I): CB 40.630 40.630 40.305 0.325 RESID 93 (I): H 8.450 8.450 8.655 -0.205 RESID 94 (V): N 128.000 128.000 128.774 -0.774 RESID 94 (V): HA 4.840 4.840 4.979 -0.139 RESID 94 (V): C 174.000 174.000 174.696 -0.696 RESID 94 (V): CA 61.100 61.100 61.013 0.087 RESID 94 (V): CB 32.120 32.120 33.905 -1.785 RESID 94 (V): H 8.970 8.970 8.538 0.432 RESID 95 (V): N 127.700 127.700 127.345 0.355 RESID 95 (V): HA 4.670 4.670 4.546 0.124 RESID 95 (V): C 173.300 173.300 174.682 -1.382 RESID 95 (V): CA 60.840 60.840 61.473 -0.633 RESID 95 (V): CB 34.240 34.240 35.055 -0.815 RESID 95 (V): H 9.420 9.420 8.718 0.702 RESID 96 (I): N 126.000 126.000 126.753 -0.753 RESID 96 (I): HA 5.220 5.220 5.007 0.213 RESID 96 (I): C 177.100 177.100 175.579 1.521 RESID 96 (I): CA 59.570 59.570 59.792 -0.222 RESID 96 (I): CB 40.750 40.750 40.375 0.375 RESID 96 (I): H 8.460 8.460 8.773 -0.313 RESID 97 (T): N 118.100 118.100 117.818 0.282 RESID 97 (T): HA 5.250 5.250 4.923 0.327 RESID 97 (T): C 176.300 176.300 176.187 0.113 RESID 97 (T): CA 59.650 59.650 59.757 -0.107 RESID 97 (T): CB 71.890 71.890 71.613 0.277 RESID 97 (T): H 9.050 9.050 8.448 0.602 RESID 98 (E): N 120.100 120.100 122.011 -1.911 RESID 98 (E): HA 4.120 4.120 4.005 0.115 RESID 98 (E): C 176.200 176.200 177.899 -1.699 RESID 98 (E): CA 57.890 57.890 59.326 -1.436 RESID 98 (E): CB 29.530 29.530 29.532 -0.002 RESID 98 (E): H 9.220 9.220 8.401 0.819 RESID 99 (E): HA 4.150 4.150 4.301 -0.151 RESID 99 (E): C 174.200 174.200 175.748 -1.548 RESID 99 (E): CA 58.210 58.210 56.200 2.010 RESID 99 (E): CB 29.870 29.870 28.784 1.086 RESID 100 (N): N 113.200 113.200 114.607 -1.407 RESID 100 (N): HA 4.110 4.110 4.415 -0.305 RESID 100 (N): C 173.700 173.700 173.459 0.241 RESID 100 (N): CA 54.400 54.400 54.488 -0.088 RESID 100 (N): CB 35.860 35.860 36.343 -0.483 RESID 100 (N): H 8.020 8.020 8.086 -0.066 RESID 101 (E): N 115.500 115.500 118.221 -2.721 RESID 101 (E): HA 5.150 5.150 4.771 0.379 RESID 101 (E): C 174.900 174.900 174.518 0.382 RESID 101 (E): CA 55.050 55.050 54.978 0.072 RESID 101 (E): CB 31.400 31.400 33.477 -2.077 RESID 101 (E): H 7.230 7.230 7.330 -0.100 RESID 102 (V): N 122.700 122.700 124.778 -2.078 RESID 102 (V): HA 4.920 4.920 4.699 0.221 RESID 102 (V): C 173.700 173.700 174.436 -0.736 RESID 102 (V): CA 60.920 60.920 61.287 -0.367 RESID 102 (V): CB 33.810 33.810 33.784 0.026 RESID 102 (V): H 8.710 8.710 8.793 -0.083 RESID 103 (L): N 127.300 127.300 128.104 -0.804 RESID 103 (L): HA 4.300 4.300 4.818 -0.518 RESID 103 (L): C 174.500 174.500 175.511 -1.011 RESID 103 (L): CA 53.820 53.820 53.629 0.191 RESID 103 (L): H 9.140 9.140 8.532 0.608 RESID 104 (I): N 122.200 122.200 121.791 0.409 RESID 104 (I): HA 4.740 4.740 4.505 0.235 RESID 104 (I): C 173.600 173.600 174.497 -0.897 RESID 104 (I): CA 60.220 60.220 60.544 -0.324 RESID 104 (I): CB 39.150 39.150 39.509 -0.359 RESID 104 (I): H 8.470 8.470 8.334 0.136 RESID 105 (F): N 126.600 126.600 125.589 1.011 RESID 105 (F): HA 5.570 5.570 5.717 -0.147 RESID 105 (F): C 175.800 175.800 175.415 0.385 RESID 105 (F): CA 55.450 55.450 55.824 -0.374 RESID 105 (F): CB 43.670 43.670 42.473 1.197 RESID 105 (F): H 9.330 9.330 9.095 0.235 RESID 106 (N): N 116.000 116.000 118.250 -2.250 RESID 106 (N): HA 5.470 5.470 5.078 0.392 RESID 106 (N): C 176.700 176.700 176.998 -0.298 RESID 106 (N): CA 50.500 50.500 51.187 -0.687 RESID 106 (N): CB 38.600 38.600 39.505 -0.905 RESID 106 (N): H 7.710 7.710 8.299 -0.589 RESID 107 (Q): N 114.500 114.500 119.630 -5.130 RESID 107 (Q): HA 3.890 3.890 3.990 -0.100 RESID 107 (Q): C 173.700 173.700 176.483 -2.783 RESID 107 (Q): CA 57.510 57.510 59.129 -1.619 RESID 107 (Q): CB 27.090 27.090 28.488 -1.398 RESID 107 (Q): H 8.040 8.040 8.875 -0.835 RESID 108 (N): N 115.800 115.800 115.693 0.107 RESID 108 (N): HA 4.670 4.670 4.643 0.027 RESID 108 (N): C 173.600 173.600 175.168 -1.568 RESID 108 (N): CA 52.090 52.090 52.703 -0.613 RESID 108 (N): CB 38.860 38.860 38.270 0.590 RESID 108 (N): H 7.440 7.440 8.005 -0.565 RESID 109 (L): N 115.200 115.200 118.970 -3.770 RESID 109 (L): HA 3.530 3.530 3.874 -0.344 RESID 109 (L): C 174.700 174.700 175.530 -0.830 RESID 109 (L): CA 55.770 55.770 56.171 -0.401 RESID 109 (L): CB 38.700 38.700 40.532 -1.832 RESID 109 (L): H 8.220 8.220 7.661 0.559 RESID 110 (E): N 117.600 117.600 119.045 -1.445 RESID 110 (E): HA 4.420 4.420 4.810 -0.390 RESID 110 (E): C 175.800 175.800 175.079 0.721 RESID 110 (E): CA 55.180 55.180 54.674 0.506 RESID 110 (E): CB 28.820 28.820 32.470 -3.650 RESID 110 (E): H 7.550 7.550 8.587 -1.037 RESID 111 (E): N 125.900 125.900 121.531 4.369 RESID 111 (E): HA 3.830 3.830 4.123 -0.293 RESID 111 (E): C 175.400 175.400 176.100 -0.700 RESID 111 (E): CA 56.640 56.640 56.882 -0.242 RESID 111 (E): CB 30.620 30.620 29.930 0.690 RESID 111 (E): H 8.350 8.350 8.713 -0.363 RESID 112 (L): N 128.000 128.000 128.453 -0.453 RESID 112 (L): HA 4.270 4.270 4.476 -0.206 RESID 112 (L): C 176.100 176.100 176.364 -0.264 RESID 112 (L): CA 55.030 55.030 55.289 -0.259 RESID 112 (L): CB 42.770 42.770 44.266 -1.496 RESID 112 (L): H 9.110 9.110 8.312 0.798 RESID 113 (Y): N 116.300 116.300 119.164 -2.864 RESID 113 (Y): HA 4.330 4.330 4.641 -0.311 RESID 113 (Y): C 171.700 171.700 173.016 -1.316 RESID 113 (Y): CA 57.960 57.960 57.551 0.409 RESID 113 (Y): CB 41.720 41.720 42.353 -0.633 RESID 113 (Y): H 7.250 7.250 7.482 -0.232 RESID 114 (R): N 126.200 126.200 126.732 -0.532 RESID 114 (R): HA 5.020 5.020 4.889 0.131 RESID 114 (R): C 173.500 173.500 174.336 -0.836 RESID 114 (R): CA 54.620 54.620 55.151 -0.531 RESID 114 (R): CB 33.450 33.450 32.129 1.321 RESID 114 (R): H 6.560 6.560 7.970 -1.410 RESID 115 (G): N 111.300 111.300 112.787 -1.487 RESID 115 (G): C 178.100 178.100 171.337 6.763 RESID 115 (G): CA 44.410 44.410 44.576 -0.166 RESID 115 (G): H 8.320 8.320 8.268 0.052 RESID 116 (K): HA 4.770 4.770 4.527 0.243 RESID 116 (K): C 174.400 174.400 174.744 -0.344 RESID 116 (K): CA 55.190 55.190 55.168 0.022 RESID 116 (K): CB 34.340 34.340 35.173 -0.833 RESID 117 (F): N 125.800 125.800 123.016 2.784 RESID 117 (F): HA 4.550 4.550 4.819 -0.269 RESID 117 (F): C 174.000 174.000 175.858 -1.858 RESID 117 (F): CA 56.850 56.850 56.818 0.032 RESID 117 (F): CB 41.160 41.160 40.626 0.534 RESID 117 (F): H 8.090 8.090 8.607 -0.517 RESID 119 (N): HA 4.660 4.660 4.796 -0.136 RESID 119 (N): C 173.500 173.500 174.227 -0.727 RESID 119 (N): CA 52.480 52.480 52.680 -0.200 RESID 119 (N): CB 38.190 38.190 38.034 0.156 RESID 120 (L): N 120.200 120.200 121.849 -1.649 RESID 120 (L): HA 3.830 3.830 4.120 -0.290 RESID 120 (L): C 175.000 175.000 176.233 -1.233 RESID 120 (L): CA 56.270 56.270 56.249 0.021 RESID 120 (L): CB 42.770 42.770 42.219 0.551 RESID 120 (L): H 6.900 6.900 7.696 -0.796 RESID 121 (N): N 124.200 124.200 124.587 -0.387 RESID 121 (N): HA 4.890 4.890 4.922 -0.032 RESID 121 (N): C 174.300 174.300 174.793 -0.493 RESID 121 (N): CA 53.880 53.880 54.309 -0.429 RESID 121 (N): CB 40.440 40.440 39.896 0.544 RESID 121 (N): H 8.900 8.900 8.644 0.256 RESID 122 (K): N 115.100 115.100 119.865 -4.765 RESID 122 (K): HA 4.470 4.470 4.577 -0.107 RESID 122 (K): C 172.500 172.500 174.083 -1.583 RESID 122 (K): CA 55.700 55.700 55.596 0.104 RESID 122 (K): CB 35.660 35.660 36.558 -0.898 RESID 122 (K): H 7.410 7.410 7.796 -0.386 RESID 123 (V): N 121.500 121.500 121.548 -0.048 RESID 123 (V): HA 4.820 4.820 4.491 0.329 RESID 123 (V): C 173.400 173.400 174.869 -1.469 RESID 123 (V): CA 60.690 60.690 61.206 -0.516 RESID 123 (V): CB 34.150 34.150 32.920 1.230 RESID 123 (V): H 7.730 7.730 8.412 -0.682 RESID 124 (L): N 126.600 126.600 129.691 -3.091 RESID 124 (L): HA 4.720 4.720 4.857 -0.137 RESID 124 (L): C 174.200 174.200 174.553 -0.353 RESID 124 (L): CA 53.380 53.380 54.077 -0.697 RESID 124 (L): CB 45.110 45.110 45.615 -0.505 RESID 124 (L): H 9.060 9.060 8.535 0.525 RESID 125 (V): N 120.300 120.300 123.937 -3.637 RESID 125 (V): HA 4.670 4.670 4.554 0.116 RESID 125 (V): C 174.700 174.700 175.230 -0.530 RESID 125 (V): CA 60.290 60.290 60.959 -0.668 RESID 125 (V): CB 34.250 34.250 33.918 0.332 RESID 125 (V): H 8.030 8.030 8.406 -0.376 RESID 126 (R): N 127.100 127.100 126.043 1.057 RESID 126 (R): HA 4.470 4.470 4.752 -0.282 RESID 126 (R): C 174.400 174.400 175.712 -1.312 RESID 126 (R): CA 55.830 55.830 53.477 2.353 RESID 126 (R): CB 31.300 31.300 30.911 0.389 RESID 126 (R): H 8.630 8.630 8.423 0.207 RESID 127 (N): HA 4.290 4.290 4.366 -0.076 RESID 127 (N): C 172.600 172.600 175.198 -2.598 RESID 127 (N): CA 56.060 56.060 56.329 -0.269 RESID 127 (N): CB 36.950 36.950 37.453 -0.503 RESID 128 (D): N 117.600 117.600 120.959 -3.359 RESID 128 (D): HA 4.450 4.450 4.686 -0.236 RESID 128 (D): C 174.000 174.000 175.620 -1.620 RESID 128 (D): CA 53.520 53.520 53.796 -0.276 RESID 128 (D): CB 39.810 39.810 41.846 -2.036 RESID 128 (D): H 8.560 8.560 8.303 0.257 RESID 129 (L): N 121.500 121.500 120.900 0.600 RESID 129 (L): HA 5.070 5.070 4.605 0.465 RESID 129 (L): C 174.800 174.800 174.948 -0.148 RESID 129 (L): CA 53.800 53.800 54.455 -0.655 RESID 129 (L): CB 45.120 45.120 44.175 0.945 RESID 129 (L): H 7.730 7.730 7.921 -0.191 RESID 130 (V): N 120.600 120.600 123.030 -2.430 RESID 130 (V): HA 4.710 4.710 4.423 0.287 RESID 130 (V): C 173.500 173.500 174.400 -0.900 RESID 130 (V): CA 60.520 60.520 61.366 -0.846 RESID 130 (V): CB 33.750 33.750 34.137 -0.387 RESID 130 (V): H 8.410 8.410 8.202 0.208 RESID 131 (V): HA 4.600 4.600 4.752 -0.152 RESID 131 (V): CA 60.590 60.590 61.063 -0.473 RESID 131 (V): CB 33.860 33.860 35.377 -1.517 RESID 132 (I): HA 4.300 4.300 4.380 -0.080 RESID 132 (I): C 174.900 174.900 174.335 0.565 RESID 132 (I): CA 60.480 60.480 60.182 0.298 RESID 132 (I): CB 40.050 40.050 40.511 -0.461 RESID 133 (I): N 126.200 126.200 127.186 -0.986 RESID 133 (I): HA 4.670 4.670 4.469 0.201 RESID 133 (I): C 174.200 174.200 174.173 0.027 RESID 133 (I): CA 59.930 59.930 58.556 1.374 RESID 133 (I): CB 39.120 39.120 37.864 1.256 RESID 133 (I): H 8.490 8.490 8.567 -0.077 RESID 134 (D): N 130.100 130.100 125.557 4.543 RESID 134 (D): HA 4.950 4.950 5.340 -0.390 RESID 134 (D): C 174.600 174.600 176.606 -2.006 RESID 134 (D): CA 52.390 52.390 52.075 0.315 RESID 134 (D): CB 43.370 43.370 43.892 -0.523 RESID 134 (D): H 8.360 8.360 8.294 0.066 RESID 135 (E): N 118.000 118.000 120.796 -2.796 RESID 135 (E): HA 4.210 4.210 3.942 0.268 RESID 135 (E): C 176.200 176.200 177.195 -0.995 RESID 135 (E): CA 58.750 58.750 59.177 -0.427 RESID 135 (E): CB 30.290 30.290 29.765 0.525 RESID 135 (E): H 7.840 7.840 8.535 -0.695 RESID 136 (Q): N 115.200 115.200 114.238 0.962 RESID 136 (Q): HA 4.870 4.870 4.357 0.513 RESID 136 (Q): C 174.900 174.900 175.526 -0.626 RESID 136 (Q): CA 55.500 55.500 56.300 -0.800 RESID 136 (Q): CB 30.930 30.930 30.623 0.307 RESID 136 (Q): H 8.860 8.860 7.931 0.929 RESID 137 (K): N 118.100 118.100 118.296 -0.196 RESID 137 (K): HA 4.910 4.910 4.529 0.381 RESID 137 (K): C 172.400 172.400 174.033 -1.633 RESID 137 (K): CA 55.900 55.900 55.074 0.826 RESID 137 (K): CB 35.540 35.540 36.137 -0.597 RESID 137 (K): H 8.260 8.260 7.973 0.287 RESID 138 (L): N 123.500 123.500 124.142 -0.642 RESID 138 (L): HA 4.860 4.860 4.788 0.072 RESID 138 (L): C 174.400 174.400 176.120 -1.720 RESID 138 (L): CA 53.510 53.510 53.717 -0.207 RESID 138 (L): CB 44.960 44.960 44.416 0.544 RESID 138 (L): H 8.410 8.410 8.561 -0.151 RESID 139 (T): N 123.600 123.600 123.705 -0.105 RESID 139 (T): HA 4.830 4.830 4.610 0.220 RESID 139 (T): C 171.400 171.400 172.563 -1.163 RESID 139 (T): CA 62.240 62.240 62.147 0.094 RESID 139 (T): CB 70.120 70.120 70.148 -0.028 RESID 139 (T): H 8.820 8.820 8.381 0.439 RESID 140 (L): N 130.500 130.500 129.281 1.219 RESID 140 (L): HA 5.030 5.030 4.632 0.398 RESID 140 (L): C 173.700 173.700 175.277 -1.577 RESID 140 (L): CA 53.380 53.380 54.395 -1.015 RESID 140 (L): CB 44.890 44.890 44.058 0.832 RESID 140 (L): H 9.250 9.250 8.635 0.615 RESID 141 (I): N 127.300 127.300 128.395 -1.095 RESID 141 (I): HA 4.660 4.660 4.365 0.295 RESID 141 (I): C 174.200 174.200 174.430 -0.230 RESID 141 (I): CA 59.510 59.510 60.553 -1.043 RESID 141 (I): CB 38.850 38.850 39.867 -1.017 RESID 141 (I): H 9.140 9.140 8.652 0.488 RESID 142 (R): N 126.500 126.500 127.057 -0.557 RESID 142 (R): HA 4.880 4.880 4.621 0.259 RESID 142 (R): C 175.100 175.100 175.778 -0.678 RESID 142 (R): CA 54.540 54.540 55.344 -0.804 RESID 142 (R): CB 31.500 31.500 32.023 -0.522 RESID 142 (R): H 8.550 8.550 8.742 -0.192 N HA C CA CB H RESID -1 (V): -2.613 -0.158 -0.010 -0.117 0.167 -0.349 RESID 0 (I): -1.825 -0.390 0.401 0.297 -1.011 -0.060 RESID 1 (M): 0.599 -0.195 -0.582 -0.731 -0.670 -0.030 RESID 2 (S): -1.384 -0.013 0.723 0.102 -1.337 -0.331 RESID 3 (E): 1.185 -0.114 -1.714 -0.292 -0.500 0.906 RESID 4 (L): 1.633 -0.147 -1.357 -0.620 1.163 0.282 RESID 5 (K): 0.741 0.447 0.368 -0.506 0.164 0.405 RESID 6 (L): -1.413 0.253 -0.633 -0.401 1.458 0.490 RESID 7 (K): -0.046 0.373 ----- -0.205 0.838 0.639 RESID 8 (P): ----- -0.895 ----- -0.221 -2.177 ----- RESID 9 (L): -0.265 -0.098 ----- 1.009 -1.376 0.438 RESID 10 (P): ----- 0.054 ----- 0.737 -0.747 ----- RESID 11 (K): -3.439 -0.199 0.155 -0.241 -1.728 -0.171 RESID 12 (V): -4.340 0.033 -0.879 -0.988 -0.506 -0.822 RESID 13 (E): -1.106 -0.319 -0.003 -0.401 -0.054 -0.181 RESID 14 (L): -0.892 0.048 ----- -0.555 0.383 0.226 RESID 15 (P): ----- 0.148 ----- -0.621 -0.305 ----- RESID 16 (P): ----- 0.163 ----- -0.563 -0.074 ----- RESID 17 (D): 0.658 -0.100 -0.010 -0.618 -0.168 -0.166 RESID 18 (F): -2.513 0.034 0.074 -0.825 -0.195 0.096 RESID 19 (V): -1.561 -0.270 -1.495 -0.386 0.259 -0.108 RESID 20 (D): -0.738 -0.057 -0.711 -0.406 0.364 -0.099 RESID 21 (V): -0.292 -0.146 -0.062 -0.234 0.331 -0.261 RESID 22 (I): -1.117 -0.375 -1.496 1.477 1.313 -0.047 RESID 23 (R): -2.302 -0.548 -0.778 0.561 -0.008 -0.105 RESID 24 (I): -1.133 -0.035 2.030 -0.490 0.122 -0.195 RESID 25 (K): 0.746 0.036 0.264 0.032 -0.621 0.302 RESID 26 (L): -2.565 0.019 -1.158 -1.839 0.567 -0.007 RESID 27 (Q): 2.128 -0.334 0.330 1.013 -0.449 -0.433 RESID 28 (G): 0.208 ----- -0.336 0.355 ----- 0.356 RESID 29 (K): -0.168 -0.206 -0.086 0.353 -1.068 0.483 RESID 30 (T): 1.130 0.242 0.097 0.586 -0.461 0.090 RESID 31 (V): 1.759 -0.048 -0.855 -0.867 0.931 0.181 RESID 32 (R): -2.489 -0.031 0.180 -0.868 -0.506 -0.495 RESID 33 (T): 1.066 -0.449 -0.946 0.706 0.803 -0.209 RESID 34 (G): 1.265 ----- -0.088 0.230 ----- 0.398 RESID 35 (D): -0.491 -0.222 -0.676 0.354 -0.303 0.194 RESID 36 (V): -1.203 0.215 0.444 0.235 -0.919 -0.074 RESID 37 (I): -3.570 0.099 -0.458 -1.518 0.321 0.474 RESID 38 (G): -0.561 ----- -0.649 0.244 ----- 0.236 RESID 39 (I): -1.013 -0.030 -0.697 -0.945 -0.503 0.706 RESID 40 (S): -0.132 -0.035 0.054 0.006 -0.730 -0.155 RESID 41 (I): -1.941 -0.112 -0.383 -0.619 -0.394 0.293 RESID 42 (L): -1.109 -0.029 -0.307 0.033 -1.176 0.040 RESID 43 (G): 0.805 ----- -0.852 0.004 ----- -0.380 RESID 44 (K): -1.393 0.100 -0.733 -1.183 1.082 0.083 RESID 45 (E): -1.607 -0.276 0.070 0.731 -0.873 -0.218 RESID 46 (V): 2.450 -0.197 1.187 1.425 -0.728 0.444 RESID 47 (K): -3.537 0.473 0.017 -0.106 1.158 -0.436 RESID 48 (F): -5.572 -0.180 -0.922 -0.010 1.520 0.597 RESID 49 (K): -1.376 0.036 0.504 -0.563 -0.700 0.545 RESID 50 (V): -1.702 0.214 -0.580 -1.562 -1.531 0.889 RESID 51 (V): 3.487 -0.239 0.107 -0.023 0.148 -0.151 RESID 52 (Q): -0.412 -0.292 -1.109 0.938 0.241 -0.074 RESID 53 (A): 4.475 -0.262 -0.710 0.338 -2.274 -0.140 RESID 54 (Y): 0.520 -0.457 ----- -1.375 -0.829 0.313 RESID 55 (P): ----- -0.221 ----- 1.115 1.397 ----- RESID 56 (S): -8.396 -0.047 ----- -1.516 -0.098 -0.695 RESID 57 (P): ----- 0.457 ----- 0.073 2.653 ----- RESID 58 (L): -1.749 -0.251 -0.345 -0.331 -1.930 0.659 RESID 59 (R): -0.916 0.256 -0.085 -1.018 -0.647 -0.423 RESID 60 (V): 0.026 -0.522 0.641 1.482 -2.103 0.236 RESID 61 (E): 0.710 0.288 0.470 -0.354 0.070 0.846 RESID 62 (D): -1.382 -0.125 -0.011 0.035 -0.481 -0.145 RESID 63 (R): -4.129 0.087 -0.668 -1.538 -0.477 -0.218 RESID 64 (T): 4.452 -0.361 -0.476 0.641 -0.306 0.153 RESID 65 (K): 4.047 -0.215 -0.602 0.139 -0.710 0.295 RESID 66 (I): 3.273 -0.061 -1.308 -0.263 -2.211 -0.061 RESID 67 (T): 1.457 -0.295 0.165 -0.249 0.125 0.511 RESID 68 (L): -0.067 0.115 0.518 -0.490 -0.722 0.258 RESID 69 (V): -2.338 -0.233 ----- 0.405 -0.283 0.104 RESID 70 (T): -1.481 -0.273 ----- 0.410 -0.880 -0.115 RESID 72 (P): ----- -0.670 ----- 2.137 0.994 ----- RESID 73 (V): -0.725 0.340 -1.313 -2.088 0.835 -0.740 RESID 74 (D): -0.763 0.173 -1.740 -0.219 1.248 -0.109 RESID 75 (V): -1.992 0.356 -0.719 -0.517 0.206 -0.593 RESID 76 (L): 2.131 0.090 -1.902 -0.768 0.906 0.763 RESID 77 (E): -3.630 0.768 -0.117 -1.697 2.066 -0.506 RESID 78 (A): -0.025 0.138 -1.443 -0.799 0.380 0.633 RESID 79 (K): ----- 0.103 -0.924 0.043 -1.153 ----- RESID 80 (I): 3.152 -0.200 -2.149 -0.374 2.194 -1.073 RESID 81 (K): ----- -0.207 ----- 0.060 -0.701 ----- RESID 82 (G): -0.429 ----- 0.597 2.262 ----- -0.515 RESID 83 (I): 2.251 -0.573 -1.313 2.828 -0.564 0.364 RESID 84 (K): 0.939 0.123 -1.277 -1.031 0.394 0.514 RESID 85 (D): 0.225 -0.148 -0.501 -0.858 -0.897 0.209 RESID 86 (V): -2.137 0.496 -2.631 -1.194 0.493 -0.249 RESID 87 (I): -0.394 -0.245 -0.688 1.406 2.406 0.341 RESID 88 (L): -3.407 0.345 -0.855 -1.272 -1.038 -0.632 RESID 89 (D): 2.561 -0.250 -1.978 -0.076 -0.344 -0.479 RESID 90 (E): -0.853 -0.173 ----- -0.223 -0.464 0.263 RESID 91 (N): ----- -0.665 0.003 1.371 -0.405 ----- RESID 92 (L): -2.395 0.308 0.474 -0.977 0.083 -0.794 RESID 93 (I): -0.322 -0.085 -0.414 0.223 0.325 -0.205 RESID 94 (V): -0.774 -0.139 -0.696 0.087 -1.785 0.432 RESID 95 (V): 0.355 0.124 -1.382 -0.633 -0.815 0.702 RESID 96 (I): -0.753 0.213 1.521 -0.222 0.375 -0.313 RESID 97 (T): 0.282 0.327 0.113 -0.107 0.277 0.602 RESID 98 (E): -1.911 0.115 -1.699 -1.436 -0.002 0.819 RESID 99 (E): ----- -0.151 -1.548 2.010 1.086 ----- RESID 100 (N): -1.407 -0.305 0.241 -0.088 -0.483 -0.066 RESID 101 (E): -2.721 0.379 0.382 0.072 -2.077 -0.100 RESID 102 (V): -2.078 0.221 -0.736 -0.367 0.026 -0.083 RESID 103 (L): -0.804 -0.518 -1.011 0.191 ----- 0.608 RESID 104 (I): 0.409 0.235 -0.897 -0.324 -0.359 0.136 RESID 105 (F): 1.011 -0.147 0.385 -0.374 1.197 0.235 RESID 106 (N): -2.250 0.392 -0.298 -0.687 -0.905 -0.589 RESID 107 (Q): -5.130 -0.100 -2.783 -1.619 -1.398 -0.835 RESID 108 (N): 0.107 0.027 -1.568 -0.613 0.590 -0.565 RESID 109 (L): -3.770 -0.344 -0.830 -0.401 -1.832 0.559 RESID 110 (E): -1.445 -0.390 0.721 0.506 -3.650 -1.037 RESID 111 (E): 4.369 -0.293 -0.700 -0.242 0.690 -0.363 RESID 112 (L): -0.453 -0.206 -0.264 -0.259 -1.496 0.798 RESID 113 (Y): -2.864 -0.311 -1.316 0.409 -0.633 -0.232 RESID 114 (R): -0.532 0.131 -0.836 -0.531 1.321 -1.410 RESID 115 (G): -1.487 ----- 6.763 -0.166 ----- 0.052 RESID 116 (K): ----- 0.243 -0.344 0.022 -0.833 ----- RESID 117 (F): 2.784 -0.269 -1.858 0.032 0.534 -0.517 RESID 119 (N): ----- -0.136 -0.727 -0.200 0.156 ----- RESID 120 (L): -1.649 -0.290 -1.233 0.021 0.551 -0.796 RESID 121 (N): -0.387 -0.032 -0.493 -0.429 0.544 0.256 RESID 122 (K): -4.765 -0.107 -1.583 0.104 -0.898 -0.386 RESID 123 (V): -0.048 0.329 -1.469 -0.516 1.230 -0.682 RESID 124 (L): -3.091 -0.137 -0.353 -0.697 -0.505 0.525 RESID 125 (V): -3.637 0.116 -0.530 -0.668 0.332 -0.376 RESID 126 (R): 1.057 -0.282 -1.312 2.353 0.389 0.207 RESID 127 (N): ----- -0.076 -2.598 -0.269 -0.503 ----- RESID 128 (D): -3.359 -0.236 -1.620 -0.276 -2.036 0.257 RESID 129 (L): 0.600 0.465 -0.148 -0.655 0.945 -0.191 RESID 130 (V): -2.430 0.287 -0.900 -0.846 -0.387 0.208 RESID 131 (V): ----- -0.152 ----- -0.473 -1.517 ----- RESID 132 (I): ----- -0.080 0.565 0.298 -0.461 ----- RESID 133 (I): -0.986 0.201 0.027 1.374 1.256 -0.077 RESID 134 (D): 4.543 -0.390 -2.006 0.315 -0.523 0.066 RESID 135 (E): -2.796 0.268 -0.995 -0.427 0.525 -0.695 RESID 136 (Q): 0.962 0.513 -0.626 -0.800 0.307 0.929 RESID 137 (K): -0.196 0.381 -1.633 0.826 -0.597 0.287 RESID 138 (L): -0.642 0.072 -1.720 -0.207 0.544 -0.151 RESID 139 (T): -0.105 0.220 -1.163 0.094 -0.028 0.439 RESID 140 (L): 1.219 0.398 -1.577 -1.015 0.832 0.615 RESID 141 (I): -1.095 0.295 -0.230 -1.043 -1.017 0.488 RESID 142 (R): -0.557 0.259 -0.678 -0.804 -0.522 -0.192 DATA CS_STAT_INFO N RMS: 2.236 ppm Count: 127 Average Difference: 0.654 +/- 2.147 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 150 Average Difference: 0.027 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 1.187 ppm Count: 125 Average Difference: 0.532 +/- 1.066 ppm DATA CS_STAT_INFO CA RMS: 0.851 ppm Count: 143 Average Difference: 0.143 +/- 0.842 ppm DATA CS_STAT_INFO CB RMS: 1.037 ppm Count: 135 Average Difference: 0.169 +/- 1.027 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 127 Average Difference: -0.021 +/- 0.468 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID -2 (G): N 110.000 110.000 110.136 -0.136 RESID -2 (G): CA 45.150 45.150 44.527 0.623 RESID -2 (G): H 8.390 8.390 8.015 0.375 RESID -1 (V): N 119.730 119.730 120.858 -1.128 RESID -1 (V): HA 4.040 4.040 4.178 -0.138 RESID -1 (V): C 175.880 175.880 175.920 -0.040 RESID -1 (V): CA 62.110 62.110 62.144 -0.034 RESID -1 (V): CB 32.760 32.760 32.731 0.029 RESID -1 (V): H 7.870 7.870 8.165 -0.295 RESID 0 (I): N 125.570 125.570 126.497 -0.927 RESID 0 (I): HA 4.090 4.090 4.464 -0.374 RESID 0 (I): C 175.850 175.850 175.579 0.271 RESID 0 (I): CA 60.800 60.800 60.355 0.445 RESID 0 (I): CB 38.470 38.470 39.284 -0.814 RESID 0 (I): H 8.230 8.230 8.267 -0.037 RESID 1 (M): N 125.930 125.930 123.892 2.038 RESID 1 (M): HA 4.540 4.540 4.841 -0.301 RESID 1 (M): C 174.830 174.830 175.705 -0.875 RESID 1 (M): CA 54.790 54.790 55.190 -0.400 RESID 1 (M): CB 32.640 32.640 33.583 -0.943 RESID 1 (M): H 8.370 8.370 8.366 0.004 RESID 2 (S): N 116.400 116.400 117.794 -1.394 RESID 2 (S): HA 5.030 5.030 5.125 -0.095 RESID 2 (S): C 174.330 174.330 174.002 0.328 RESID 2 (S): CA 57.320 57.320 57.283 0.037 RESID 2 (S): CB 64.790 64.790 65.635 -0.845 RESID 2 (S): H 7.990 7.990 8.534 -0.544 RESID 3 (E): N 123.670 123.670 123.431 0.239 RESID 3 (E): HA 5.250 5.250 5.367 -0.117 RESID 3 (E): C 172.980 172.980 174.159 -1.179 RESID 3 (E): CA 55.390 55.390 55.590 -0.200 RESID 3 (E): CB 33.910 33.910 34.737 -0.827 RESID 3 (E): H 9.430 9.430 8.811 0.619 RESID 4 (L): N 125.350 125.350 124.931 0.419 RESID 4 (L): HA 4.870 4.870 4.895 -0.025 RESID 4 (L): C 174.000 174.000 174.516 -0.516 RESID 4 (L): CA 53.020 53.020 53.903 -0.883 RESID 4 (L): CB 46.040 46.040 45.737 0.303 RESID 4 (L): H 8.930 8.930 8.648 0.282 RESID 5 (K): N 124.640 124.640 126.890 -2.250 RESID 5 (K): HA 5.360 5.360 4.949 0.411 RESID 5 (K): C 175.660 175.660 175.352 0.308 RESID 5 (K): CA 54.940 54.940 55.224 -0.284 RESID 5 (K): CB 34.280 34.280 33.825 0.455 RESID 5 (K): H 8.840 8.840 8.345 0.495 RESID 6 (L): N 123.460 123.460 124.850 -1.390 RESID 6 (L): HA 5.430 5.430 5.144 0.286 RESID 6 (L): C 174.630 174.630 175.282 -0.652 RESID 6 (L): CA 52.900 52.900 53.254 -0.354 RESID 6 (L): CB 46.910 46.910 45.355 1.556 RESID 6 (L): H 8.820 8.820 8.290 0.529 RESID 7 (K): N 122.230 122.230 121.642 0.588 RESID 7 (K): HA 5.490 5.490 4.955 0.535 RESID 7 (K): CA 52.270 52.270 52.669 -0.399 RESID 7 (K): CB 37.500 37.500 36.599 0.901 RESID 7 (K): H 9.110 9.110 8.372 0.738 RESID 8 (P): HA 4.100 4.100 5.219 -1.119 RESID 8 (P): CA 62.440 62.440 62.570 -0.130 RESID 8 (P): CB 30.640 30.640 32.962 -2.322 RESID 9 (L): N 123.250 123.250 122.458 0.792 RESID 9 (L): HA 4.320 4.320 4.387 -0.067 RESID 9 (L): CA 57.680 57.680 56.919 0.761 RESID 9 (L): CB 38.760 38.760 40.094 -1.335 RESID 9 (L): H 8.490 8.490 8.079 0.411 RESID 10 (P): HA 4.530 4.530 4.449 0.081 RESID 10 (P): CA 62.880 62.880 62.065 0.815 RESID 10 (P): CB 31.420 31.420 32.288 -0.868 RESID 11 (K): N 119.160 119.160 122.594 -3.434 RESID 11 (K): HA 4.110 4.110 4.380 -0.270 RESID 11 (K): C 175.680 175.680 176.125 -0.445 RESID 11 (K): CA 56.210 56.210 56.173 0.037 RESID 11 (K): CB 30.660 30.660 31.340 -0.680 RESID 11 (K): H 8.180 8.180 8.449 -0.269 RESID 12 (V): N 121.820 121.820 122.296 -0.476 RESID 12 (V): HA 4.280 4.280 4.404 -0.124 RESID 12 (V): C 173.690 173.690 174.347 -0.657 RESID 12 (V): CA 59.830 59.830 60.855 -1.025 RESID 12 (V): CB 34.550 34.550 34.788 -0.238 RESID 12 (V): H 7.530 7.530 7.960 -0.430 RESID 13 (E): N 125.610 125.610 125.847 -0.237 RESID 13 (E): HA 4.330 4.330 4.455 -0.125 RESID 13 (E): C 175.390 175.390 175.865 -0.475 RESID 13 (E): CA 55.220 55.220 55.849 -0.629 RESID 13 (E): CB 29.970 29.970 30.451 -0.481 RESID 13 (E): H 8.270 8.270 8.399 -0.129 RESID 14 (L): N 125.880 125.880 127.398 -1.518 RESID 14 (L): HA 4.520 4.520 4.537 -0.017 RESID 14 (L): CA 51.660 51.660 52.220 -0.560 RESID 14 (L): CB 41.750 41.750 41.883 -0.133 RESID 14 (L): H 8.480 8.480 8.353 0.127 RESID 15 (P): HA 4.760 4.760 4.604 0.156 RESID 15 (P): CA 61.330 61.330 61.942 -0.612 RESID 15 (P): CB 31.060 31.060 31.334 -0.274 RESID 16 (P): HA 4.390 4.390 4.229 0.161 RESID 16 (P): CA 64.550 64.550 65.162 -0.612 RESID 16 (P): CB 31.770 31.770 31.824 -0.054 RESID 17 (D): N 115.820 115.820 115.652 0.168 RESID 17 (D): HA 4.620 4.620 4.748 -0.128 RESID 17 (D): C 177.100 177.100 177.003 0.097 RESID 17 (D): CA 53.890 53.890 54.141 -0.251 RESID 17 (D): CB 39.120 39.120 38.987 0.133 RESID 17 (D): H 8.560 8.560 8.765 -0.205 RESID 18 (F): N 119.610 119.610 122.228 -2.618 RESID 18 (F): HA 4.180 4.180 4.139 0.041 RESID 18 (F): C 176.740 176.740 176.667 0.073 RESID 18 (F): CA 61.020 61.020 61.803 -0.783 RESID 18 (F): CB 39.230 39.230 39.362 -0.132 RESID 18 (F): H 7.940 7.940 7.736 0.204 RESID 19 (V): N 116.370 116.370 117.724 -1.354 RESID 19 (V): HA 3.350 3.350 3.588 -0.238 RESID 19 (V): C 176.400 176.400 177.904 -1.504 RESID 19 (V): CA 66.510 66.510 66.651 -0.141 RESID 19 (V): CB 31.020 31.020 30.767 0.253 RESID 19 (V): H 8.010 8.010 8.165 -0.155 RESID 20 (D): N 119.190 119.190 120.175 -0.985 RESID 20 (D): HA 4.310 4.310 4.351 -0.041 RESID 20 (D): C 178.360 178.360 178.975 -0.615 RESID 20 (D): CA 57.110 57.110 57.670 -0.560 RESID 20 (D): CB 40.450 40.450 40.199 0.251 RESID 20 (D): H 7.420 7.420 7.499 -0.079 RESID 21 (V): N 119.830 119.830 120.338 -0.508 RESID 21 (V): HA 3.510 3.510 3.611 -0.101 RESID 21 (V): C 178.100 178.100 177.868 0.232 RESID 21 (V): CA 65.570 65.570 66.227 -0.657 RESID 21 (V): CB 31.410 31.410 31.425 -0.015 RESID 21 (V): H 7.190 7.190 7.391 -0.201 RESID 22 (I): N 118.490 118.490 119.227 -0.737 RESID 22 (I): HA 3.170 3.170 3.489 -0.319 RESID 22 (I): C 176.660 176.660 178.083 -1.423 RESID 22 (I): CA 65.220 65.220 63.854 1.366 RESID 22 (I): CB 37.500 37.500 36.244 1.256 RESID 22 (I): H 7.660 7.660 7.551 0.109 RESID 23 (R): N 118.260 118.260 120.182 -1.922 RESID 23 (R): HA 3.380 3.380 3.849 -0.469 RESID 23 (R): C 178.060 178.060 178.805 -0.745 RESID 23 (R): CA 60.570 60.570 60.130 0.440 RESID 23 (R): CB 30.070 30.070 30.202 -0.132 RESID 23 (R): H 7.830 7.830 7.731 0.099 RESID 24 (I): N 116.750 116.750 119.093 -2.343 RESID 24 (I): HA 3.720 3.720 3.760 -0.040 RESID 24 (I): C 179.090 179.090 178.073 1.017 RESID 24 (I): CA 64.060 64.060 64.588 -0.528 RESID 24 (I): CB 38.030 38.030 37.860 0.170 RESID 24 (I): H 7.350 7.350 7.654 -0.304 RESID 25 (K): N 118.700 118.700 117.843 0.857 RESID 25 (K): HA 4.090 4.090 4.015 0.075 RESID 25 (K): C 178.560 178.560 178.165 0.395 RESID 25 (K): CA 57.650 57.650 59.046 -1.396 RESID 25 (K): CB 32.090 32.090 32.886 -0.796 RESID 25 (K): H 7.880 7.880 7.635 0.245 RESID 26 (L): N 116.380 116.380 117.244 -0.864 RESID 26 (L): HA 4.230 4.230 4.217 0.013 RESID 26 (L): C 175.880 175.880 177.039 -1.159 RESID 26 (L): CA 54.090 54.090 55.684 -1.595 RESID 26 (L): CB 43.310 43.310 42.953 0.357 RESID 26 (L): H 7.860 7.860 7.881 -0.021 RESID 27 (Q): N 119.210 119.210 117.288 1.922 RESID 27 (Q): HA 3.530 3.530 3.852 -0.322 RESID 27 (Q): C 177.480 177.480 177.114 0.366 RESID 27 (Q): CA 58.370 58.370 57.392 0.978 RESID 27 (Q): CB 28.300 28.300 28.624 -0.324 RESID 27 (Q): H 7.190 7.190 7.562 -0.372 RESID 28 (G): N 113.490 113.490 113.810 -0.320 RESID 28 (G): C 174.070 174.070 174.351 -0.281 RESID 28 (G): CA 45.280 45.280 44.918 0.362 RESID 28 (G): H 8.940 8.940 8.660 0.280 RESID 29 (K): N 122.060 122.060 122.190 -0.130 RESID 29 (K): HA 4.400 4.400 4.611 -0.211 RESID 29 (K): C 175.560 175.560 175.690 -0.130 RESID 29 (K): CA 55.660 55.660 55.209 0.451 RESID 29 (K): CB 32.870 32.870 34.035 -1.165 RESID 29 (K): H 8.350 8.350 7.964 0.386 RESID 30 (T): N 118.150 118.150 116.990 1.160 RESID 30 (T): HA 5.330 5.330 5.166 0.164 RESID 30 (T): C 174.860 174.860 174.364 0.496 RESID 30 (T): CA 62.040 62.040 61.297 0.743 RESID 30 (T): CB 69.420 69.420 70.109 -0.689 RESID 30 (T): H 8.410 8.410 8.286 0.124 RESID 31 (V): N 122.510 122.510 119.961 2.549 RESID 31 (V): HA 4.570 4.570 4.610 -0.040 RESID 31 (V): C 172.970 172.970 173.426 -0.456 RESID 31 (V): CA 59.450 59.450 59.826 -0.376 RESID 31 (V): CB 35.880 35.880 35.161 0.719 RESID 31 (V): H 9.140 9.140 8.781 0.359 RESID 32 (R): N 120.640 120.640 123.553 -2.913 RESID 32 (R): HA 4.750 4.750 4.782 -0.032 RESID 32 (R): C 175.650 175.650 175.399 0.251 RESID 32 (R): CA 53.650 53.650 54.195 -0.545 RESID 32 (R): CB 33.870 33.870 34.543 -0.673 RESID 32 (R): H 8.420 8.420 8.969 -0.549 RESID 33 (T): N 118.590 118.590 119.298 -0.708 RESID 33 (T): HA 3.410 3.410 3.783 -0.373 RESID 33 (T): C 175.020 175.020 175.499 -0.479 RESID 33 (T): CA 65.660 65.660 65.055 0.605 RESID 33 (T): CB 69.400 69.400 68.681 0.719 RESID 33 (T): H 8.370 8.370 8.568 -0.198 RESID 34 (G): N 117.350 117.350 115.585 1.765 RESID 34 (G): C 174.350 174.350 174.534 -0.184 RESID 34 (G): CA 45.000 45.000 44.819 0.181 RESID 34 (G): H 9.090 9.090 8.588 0.502 RESID 35 (D): N 122.240 122.240 123.464 -1.224 RESID 35 (D): HA 4.470 4.470 4.654 -0.184 RESID 35 (D): C 174.570 174.570 175.322 -0.752 RESID 35 (D): CA 55.570 55.570 55.555 0.015 RESID 35 (D): CB 41.680 41.680 41.977 -0.297 RESID 35 (D): H 8.010 8.010 7.826 0.184 RESID 36 (V): N 119.860 119.860 120.607 -0.747 RESID 36 (V): HA 4.950 4.950 4.680 0.270 RESID 36 (V): C 176.330 176.330 175.772 0.558 RESID 36 (V): CA 61.710 61.710 61.263 0.447 RESID 36 (V): CB 32.900 32.900 33.595 -0.695 RESID 36 (V): H 8.330 8.330 8.249 0.081 RESID 37 (I): N 124.990 124.990 128.031 -3.041 RESID 37 (I): HA 4.630 4.630 4.508 0.122 RESID 37 (I): C 174.400 174.400 174.837 -0.437 RESID 37 (I): CA 58.990 58.990 60.417 -1.427 RESID 37 (I): CB 41.810 41.810 41.296 0.514 RESID 37 (I): H 9.160 9.160 8.663 0.497 RESID 38 (G): N 112.060 112.060 112.969 -0.909 RESID 38 (G): C 172.920 172.920 173.567 -0.647 RESID 38 (G): CA 44.580 44.580 44.307 0.273 RESID 38 (G): H 8.660 8.660 8.428 0.232 RESID 39 (I): N 123.220 123.220 124.213 -0.993 RESID 39 (I): HA 4.370 4.370 4.449 -0.079 RESID 39 (I): C 174.500 174.500 175.372 -0.872 RESID 39 (I): CA 59.550 59.550 60.492 -0.942 RESID 39 (I): CB 41.300 41.300 41.508 -0.208 RESID 39 (I): H 8.810 8.810 8.054 0.756 RESID 40 (S): N 121.430 121.430 122.523 -1.093 RESID 40 (S): HA 4.830 4.830 4.723 0.107 RESID 40 (S): C 174.130 174.130 174.020 0.110 RESID 40 (S): CA 57.770 57.770 57.973 -0.203 RESID 40 (S): CB 63.040 63.040 63.597 -0.557 RESID 40 (S): H 8.540 8.540 8.681 -0.141 RESID 41 (I): N 127.060 127.060 127.206 -0.146 RESID 41 (I): HA 4.290 4.290 4.340 -0.050 RESID 41 (I): C 175.280 175.280 175.437 -0.157 RESID 41 (I): CA 60.250 60.250 61.016 -0.766 RESID 41 (I): CB 39.840 39.840 39.908 -0.068 RESID 41 (I): H 8.930 8.930 8.375 0.555 RESID 42 (L): N 126.770 126.770 129.801 -3.031 RESID 42 (L): HA 3.890 3.890 3.984 -0.094 RESID 42 (L): C 177.130 177.130 177.249 -0.119 RESID 42 (L): CA 55.560 55.560 55.695 -0.135 RESID 42 (L): CB 39.370 39.370 40.564 -1.194 RESID 42 (L): H 9.380 9.380 8.971 0.409 RESID 43 (G): N 103.820 103.820 104.089 -0.269 RESID 43 (G): C 173.690 173.690 173.814 -0.124 RESID 43 (G): CA 45.340 45.340 44.945 0.395 RESID 43 (G): H 8.310 8.310 8.410 -0.100 RESID 44 (K): N 121.160 121.160 122.808 -1.648 RESID 44 (K): HA 4.560 4.560 4.484 0.076 RESID 44 (K): C 174.550 174.550 175.135 -0.585 RESID 44 (K): CA 54.140 54.140 55.322 -1.183 RESID 44 (K): CB 34.620 34.620 33.749 0.871 RESID 44 (K): H 7.730 7.730 7.607 0.123 RESID 45 (E): N 124.090 124.090 127.859 -3.769 RESID 45 (E): HA 4.280 4.280 4.400 -0.120 RESID 45 (E): C 175.730 175.730 175.335 0.395 RESID 45 (E): CA 56.730 56.730 56.057 0.673 RESID 45 (E): CB 30.070 30.070 30.803 -0.733 RESID 45 (E): H 8.490 8.490 8.731 -0.241 RESID 46 (V): N 129.960 129.960 126.882 3.078 RESID 46 (V): HA 4.030 4.030 4.282 -0.252 RESID 46 (V): C 174.610 174.610 173.599 1.011 RESID 46 (V): CA 61.680 61.680 60.145 1.535 RESID 46 (V): CB 33.880 33.880 33.727 0.153 RESID 46 (V): H 8.920 8.920 8.357 0.563 RESID 47 (K): N 124.790 124.790 128.045 -3.255 RESID 47 (K): HA 5.120 5.120 4.654 0.466 RESID 47 (K): C 175.380 175.380 175.379 0.001 RESID 47 (K): CA 55.200 55.200 55.203 -0.003 RESID 47 (K): CB 34.670 34.670 33.664 1.006 RESID 47 (K): H 7.860 7.860 8.424 -0.564 RESID 48 (F): N 118.270 118.270 123.786 -5.516 RESID 48 (F): HA 4.960 4.960 5.163 -0.203 RESID 48 (F): C 173.950 173.950 174.882 -0.932 RESID 48 (F): CA 55.910 55.910 55.774 0.136 RESID 48 (F): CB 42.950 42.950 41.361 1.589 RESID 48 (F): H 9.270 9.270 8.665 0.605 RESID 49 (K): N 121.960 121.960 123.196 -1.236 RESID 49 (K): HA 4.910 4.910 4.853 0.057 RESID 49 (K): C 176.230 176.230 175.679 0.551 RESID 49 (K): CA 53.910 53.910 54.422 -0.512 RESID 49 (K): CB 35.170 35.170 35.834 -0.664 RESID 49 (K): H 9.170 9.170 8.667 0.503 RESID 50 (V): N 127.140 127.140 128.038 -0.898 RESID 50 (V): HA 4.170 4.170 3.943 0.227 RESID 50 (V): C 175.500 175.500 175.954 -0.454 RESID 50 (V): CA 61.980 61.980 63.719 -1.739 RESID 50 (V): CB 29.490 29.490 31.054 -1.564 RESID 50 (V): H 9.400 9.400 8.289 1.111 RESID 51 (V): N 132.840 132.840 127.805 5.035 RESID 51 (V): HA 3.650 3.650 3.902 -0.252 RESID 51 (V): C 176.440 176.440 175.993 0.447 RESID 51 (V): CA 64.930 64.930 65.453 -0.523 RESID 51 (V): CB 32.130 32.130 32.210 -0.080 RESID 51 (V): H 8.390 8.390 8.304 0.086 RESID 52 (Q): N 114.500 114.500 116.087 -1.587 RESID 52 (Q): HA 4.270 4.270 4.480 -0.210 RESID 52 (Q): C 172.290 172.290 173.486 -1.196 RESID 52 (Q): CA 56.640 56.640 55.319 1.321 RESID 52 (Q): CB 32.630 32.630 32.490 0.140 RESID 52 (Q): H 7.470 7.470 7.481 -0.011 RESID 53 (A): N 131.410 131.410 128.699 2.711 RESID 53 (A): HA 4.830 4.830 4.840 -0.010 RESID 53 (A): C 174.270 174.270 175.180 -0.910 RESID 53 (A): CA 50.800 50.800 50.516 0.284 RESID 53 (A): CB 20.100 20.100 21.828 -1.728 RESID 53 (A): H 8.200 8.200 8.504 -0.304 RESID 54 (Y): N 124.140 124.140 125.203 -1.063 RESID 54 (Y): HA 4.540 4.540 4.974 -0.434 RESID 54 (Y): CA 54.270 54.270 54.801 -0.531 RESID 54 (Y): CB 41.360 41.360 41.723 -0.363 RESID 54 (Y): H 8.860 8.860 8.670 0.190 RESID 55 (P): HA 4.120 4.120 4.313 -0.193 RESID 55 (P): CA 63.450 63.450 62.440 1.010 RESID 55 (P): CB 34.170 34.170 32.943 1.227 RESID 56 (S): N 106.200 106.200 114.268 -8.068 RESID 56 (S): HA 4.720 4.720 4.852 -0.132 RESID 56 (S): CA 54.250 54.250 56.157 -1.907 RESID 56 (S): CB 64.530 64.530 64.299 0.230 RESID 56 (S): H 7.380 7.380 8.095 -0.715 RESID 57 (P): HA 4.880 4.880 4.429 0.451 RESID 57 (P): CA 62.990 62.990 62.820 0.170 RESID 57 (P): CB 35.220 35.220 32.660 2.559 RESID 58 (L): N 120.480 120.480 123.444 -2.964 RESID 58 (L): HA 4.430 4.430 4.690 -0.260 RESID 58 (L): C 174.570 174.570 175.336 -0.766 RESID 58 (L): CA 53.900 53.900 54.012 -0.112 RESID 58 (L): CB 44.210 44.210 45.415 -1.205 RESID 58 (L): H 8.960 8.960 8.375 0.585 RESID 59 (R): N 125.180 125.180 126.044 -0.864 RESID 59 (R): HA 4.930 4.930 4.533 0.397 RESID 59 (R): C 175.460 175.460 175.590 -0.130 RESID 59 (R): CA 54.040 54.040 55.146 -1.106 RESID 59 (R): CB 30.550 30.550 31.333 -0.783 RESID 59 (R): H 8.130 8.130 8.605 -0.475 RESID 60 (V): N 128.170 128.170 128.551 -0.381 RESID 60 (V): HA 3.410 3.410 3.959 -0.549 RESID 60 (V): C 175.460 175.460 174.885 0.575 RESID 60 (V): CA 65.210 65.210 63.952 1.258 RESID 60 (V): CB 29.840 29.840 31.664 -1.824 RESID 60 (V): H 8.450 8.450 8.137 0.313 RESID 61 (E): N 127.670 127.670 127.476 0.194 RESID 61 (E): HA 4.870 4.870 4.587 0.283 RESID 61 (E): C 176.960 176.960 176.485 0.475 RESID 61 (E): CA 54.330 54.330 54.744 -0.414 RESID 61 (E): CB 33.280 33.280 33.316 -0.036 RESID 61 (E): H 8.620 8.620 7.791 0.829 RESID 62 (D): N 121.140 121.140 121.312 -0.172 RESID 62 (D): HA 4.150 4.150 4.287 -0.137 RESID 62 (D): C 177.460 177.460 177.048 0.412 RESID 62 (D): CA 57.620 57.620 57.636 -0.016 RESID 62 (D): CB 40.360 40.360 41.034 -0.674 RESID 62 (D): H 8.700 8.700 8.811 -0.111 RESID 63 (R): N 112.890 112.890 115.317 -2.427 RESID 63 (R): HA 4.280 4.280 4.378 -0.098 RESID 63 (R): C 176.510 176.510 176.374 0.136 RESID 63 (R): CA 55.450 55.450 56.049 -0.599 RESID 63 (R): CB 29.990 29.990 29.692 0.298 RESID 63 (R): H 7.760 7.760 8.077 -0.317 RESID 64 (T): N 120.650 120.650 117.741 2.909 RESID 64 (T): HA 4.020 4.020 4.562 -0.542 RESID 64 (T): C 173.810 173.810 174.287 -0.477 RESID 64 (T): CA 64.060 64.060 62.485 1.575 RESID 64 (T): CB 69.350 69.350 70.032 -0.682 RESID 64 (T): H 7.700 7.700 7.621 0.079 RESID 65 (K): N 130.950 130.950 127.169 3.781 RESID 65 (K): HA 4.270 4.270 4.453 -0.183 RESID 65 (K): C 174.560 174.560 175.170 -0.610 RESID 65 (K): CA 56.280 56.280 56.078 0.202 RESID 65 (K): CB 33.120 33.120 33.625 -0.505 RESID 65 (K): H 8.520 8.520 8.418 0.102 RESID 66 (I): N 128.020 128.020 124.703 3.317 RESID 66 (I): HA 4.850 4.850 4.838 0.012 RESID 66 (I): C 174.650 174.650 176.252 -1.602 RESID 66 (I): CA 59.820 59.820 60.387 -0.567 RESID 66 (I): CB 38.280 38.280 39.717 -1.437 RESID 66 (I): H 8.430 8.430 8.581 -0.151 RESID 67 (T): N 123.870 123.870 123.369 0.501 RESID 67 (T): HA 4.470 4.470 4.697 -0.227 RESID 67 (T): C 172.760 172.760 173.089 -0.329 RESID 67 (T): CA 60.740 60.740 61.083 -0.343 RESID 67 (T): CB 71.320 71.320 71.447 -0.127 RESID 67 (T): H 8.870 8.870 8.371 0.499 RESID 68 (L): N 127.070 127.070 125.535 1.535 RESID 68 (L): HA 5.140 5.140 4.897 0.243 RESID 68 (L): C 176.610 176.610 176.847 -0.237 RESID 68 (L): CA 53.280 53.280 54.364 -1.083 RESID 68 (L): CB 42.600 42.600 42.828 -0.228 RESID 68 (L): H 8.820 8.820 8.561 0.259 RESID 69 (V): N 124.120 124.120 126.558 -2.438 RESID 69 (V): HA 4.260 4.260 4.299 -0.039 RESID 69 (V): CA 61.350 61.350 61.546 -0.196 RESID 69 (V): CB 32.790 32.790 33.530 -0.740 RESID 69 (V): H 8.800 8.800 8.288 0.512 RESID 70 (T): N 114.500 114.500 120.960 -6.460 RESID 70 (T): HA 4.410 4.410 4.529 -0.119 RESID 70 (T): CA 60.800 60.800 63.037 -2.237 RESID 70 (T): CB 69.650 69.650 69.446 0.204 RESID 70 (T): H 8.160 8.160 8.367 -0.207 RESID 72 (P): HA 3.930 3.930 4.542 -0.612 RESID 72 (P): CA 64.520 64.520 62.565 1.955 RESID 72 (P): CB 34.140 34.140 32.236 1.904 RESID 73 (V): N 117.500 117.500 116.616 0.884 RESID 73 (V): HA 4.520 4.520 4.015 0.505 RESID 73 (V): C 174.100 174.100 175.712 -1.612 RESID 73 (V): CA 60.010 60.010 61.633 -1.623 RESID 73 (V): CB 33.330 33.330 32.859 0.471 RESID 73 (V): H 7.410 7.410 7.938 -0.528 RESID 74 (D): N 124.500 124.500 120.667 3.833 RESID 74 (D): HA 4.910 4.910 4.644 0.266 RESID 74 (D): C 174.000 174.000 175.560 -1.560 RESID 74 (D): CA 53.450 53.450 54.428 -0.978 RESID 74 (D): CB 43.350 43.350 40.644 2.706 RESID 74 (D): H 8.290 8.290 8.319 -0.029 RESID 75 (V): N 122.400 122.400 123.448 -1.048 RESID 75 (V): HA 4.690 4.690 4.338 0.352 RESID 75 (V): C 174.600 174.600 175.054 -0.454 RESID 75 (V): CA 61.200 61.200 61.573 -0.373 RESID 75 (V): CB 33.330 33.330 33.462 -0.132 RESID 75 (V): H 7.780 7.780 8.406 -0.626 RESID 76 (L): N 130.300 130.300 128.845 1.455 RESID 76 (L): HA 4.720 4.720 4.656 0.064 RESID 76 (L): C 174.400 174.400 175.898 -1.498 RESID 76 (L): CA 53.630 53.630 54.483 -0.853 RESID 76 (L): CB 44.960 44.960 44.395 0.565 RESID 76 (L): H 9.200 9.200 8.465 0.735 RESID 77 (E): N 118.600 118.600 120.993 -2.393 RESID 77 (E): HA 5.320 5.320 4.656 0.664 RESID 77 (E): C 174.900 174.900 175.009 -0.109 RESID 77 (E): CA 54.090 54.090 55.840 -1.750 RESID 77 (E): CB 34.200 34.200 31.662 2.538 RESID 77 (E): H 8.010 8.010 8.538 -0.528 RESID 78 (A): N 124.500 124.500 124.898 -0.398 RESID 78 (A): HA 4.640 4.640 4.511 0.129 RESID 78 (A): C 175.500 175.500 176.647 -1.147 RESID 78 (A): CA 50.680 50.680 51.468 -0.788 RESID 78 (A): CB 20.810 20.810 20.212 0.598 RESID 78 (A): H 8.800 8.800 8.263 0.537 RESID 79 (K): HA 4.480 4.480 4.304 0.176 RESID 79 (K): C 174.700 174.700 175.744 -1.044 RESID 79 (K): CA 56.100 56.100 56.416 -0.316 RESID 79 (K): CB 30.940 30.940 32.756 -1.816 RESID 80 (I): N 127.300 127.300 125.451 1.849 RESID 80 (I): HA 4.080 4.080 4.251 -0.171 RESID 80 (I): C 172.700 172.700 174.898 -2.198 RESID 80 (I): CA 59.940 59.940 60.257 -0.317 RESID 80 (I): CB 40.930 40.930 38.450 2.480 RESID 80 (I): H 7.380 7.380 8.451 -1.071 RESID 81 (K): HA 4.280 4.280 4.511 -0.231 RESID 81 (K): CA 56.120 56.120 55.926 0.194 RESID 81 (K): CB 32.750 32.750 32.894 -0.144 RESID 82 (G): N 113.000 113.000 112.105 0.895 RESID 82 (G): C 174.600 174.600 174.122 0.478 RESID 82 (G): CA 46.870 46.870 44.639 2.231 RESID 82 (G): H 8.210 8.210 8.726 -0.516 RESID 83 (I): N 121.200 121.200 119.021 2.179 RESID 83 (I): HA 3.340 3.340 3.848 -0.508 RESID 83 (I): C 175.000 175.000 176.362 -1.362 RESID 83 (I): CA 64.710 64.710 62.266 2.444 RESID 83 (I): CB 37.490 37.490 37.966 -0.476 RESID 83 (I): H 8.350 8.350 8.136 0.214 RESID 84 (K): N 129.400 129.400 129.266 0.134 RESID 84 (K): HA 4.490 4.490 4.323 0.167 RESID 84 (K): C 175.000 175.000 176.404 -1.404 RESID 84 (K): CA 56.070 56.070 56.999 -0.929 RESID 84 (K): CB 34.490 34.490 34.224 0.266 RESID 84 (K): H 9.160 9.160 8.769 0.391 RESID 85 (D): N 117.500 117.500 117.356 0.144 RESID 85 (D): HA 4.780 4.780 4.884 -0.104 RESID 85 (D): C 173.200 173.200 173.663 -0.463 RESID 85 (D): CA 53.090 53.090 54.089 -0.999 RESID 85 (D): CB 44.490 44.490 45.266 -0.776 RESID 85 (D): H 7.990 7.990 7.832 0.158 RESID 86 (V): N 119.400 119.400 121.908 -2.508 RESID 86 (V): HA 5.170 5.170 4.549 0.621 RESID 86 (V): C 172.500 172.500 175.217 -2.717 RESID 86 (V): CA 59.750 59.750 61.192 -1.442 RESID 86 (V): CB 35.160 35.160 34.133 1.027 RESID 86 (V): H 8.210 8.210 8.512 -0.302 RESID 87 (I): N 127.100 127.100 128.863 -1.763 RESID 87 (I): HA 4.210 4.210 4.473 -0.263 RESID 87 (I): C 173.600 173.600 174.290 -0.690 RESID 87 (I): CA 60.470 60.470 60.464 0.006 RESID 87 (I): CB 41.490 41.490 40.732 0.758 RESID 87 (I): H 9.190 9.190 8.620 0.570 RESID 88 (L): N 125.700 125.700 128.724 -3.024 RESID 88 (L): HA 5.040 5.040 4.830 0.210 RESID 88 (L): C 174.500 174.500 175.010 -0.510 RESID 88 (L): CA 52.940 52.940 54.059 -1.119 RESID 88 (L): CB 43.510 43.510 44.778 -1.268 RESID 88 (L): H 7.840 7.840 8.401 -0.561 RESID 89 (D): N 127.800 127.800 125.210 2.590 RESID 89 (D): HA 4.770 4.770 4.909 -0.139 RESID 89 (D): C 174.100 174.100 176.262 -2.162 RESID 89 (D): CA 52.620 52.620 52.867 -0.248 RESID 89 (D): CB 44.070 44.070 43.861 0.209 RESID 89 (D): H 8.280 8.280 8.758 -0.478 RESID 90 (E): N 122.400 122.400 121.937 0.463 RESID 90 (E): HA 3.850 3.850 4.042 -0.192 RESID 90 (E): CA 58.830 58.830 59.121 -0.291 RESID 90 (E): CB 29.410 29.410 29.887 -0.477 RESID 90 (E): H 8.980 8.980 8.701 0.279 RESID 91 (N): HA 4.280 4.280 4.946 -0.666 RESID 91 (N): C 173.600 173.600 173.774 -0.174 RESID 91 (N): CA 54.160 54.160 52.666 1.494 RESID 91 (N): CB 39.900 39.900 40.215 -0.315 RESID 92 (L): N 117.400 117.400 120.704 -3.304 RESID 92 (L): HA 5.030 5.030 4.678 0.352 RESID 92 (L): C 174.700 174.700 173.716 0.984 RESID 92 (L): CA 53.700 53.700 55.654 -1.954 RESID 92 (L): CB 47.250 47.250 45.956 1.294 RESID 92 (L): H 7.110 7.110 7.991 -0.881 RESID 93 (I): N 121.300 121.300 124.680 -3.380 RESID 93 (I): HA 4.450 4.450 4.565 -0.115 RESID 93 (I): C 174.000 174.000 174.315 -0.315 RESID 93 (I): CA 60.970 60.970 60.802 0.168 RESID 93 (I): CB 40.630 40.630 40.495 0.136 RESID 93 (I): H 8.450 8.450 8.447 0.003 RESID 94 (V): N 128.000 128.000 127.997 0.003 RESID 94 (V): HA 4.840 4.840 4.928 -0.088 RESID 94 (V): C 174.000 174.000 174.624 -0.624 RESID 94 (V): CA 61.100 61.100 60.879 0.221 RESID 94 (V): CB 32.120 32.120 34.276 -2.156 RESID 94 (V): H 8.970 8.970 8.438 0.532 RESID 95 (V): N 127.700 127.700 127.330 0.370 RESID 95 (V): HA 4.670 4.670 4.565 0.105 RESID 95 (V): C 173.300 173.300 174.612 -1.312 RESID 95 (V): CA 60.840 60.840 61.222 -0.382 RESID 95 (V): CB 34.240 34.240 34.809 -0.569 RESID 95 (V): H 9.420 9.420 8.566 0.854 RESID 96 (I): N 126.000 126.000 127.769 -1.769 RESID 96 (I): HA 5.220 5.220 4.968 0.252 RESID 96 (I): C 177.100 177.100 175.430 1.670 RESID 96 (I): CA 59.570 59.570 59.675 -0.105 RESID 96 (I): CB 40.750 40.750 40.598 0.152 RESID 96 (I): H 8.460 8.460 8.837 -0.377 RESID 97 (T): N 118.100 118.100 118.435 -0.335 RESID 97 (T): HA 5.250 5.250 4.867 0.383 RESID 97 (T): C 176.300 176.300 176.112 0.188 RESID 97 (T): CA 59.650 59.650 59.648 0.003 RESID 97 (T): CB 71.890 71.890 71.165 0.726 RESID 97 (T): H 9.050 9.050 8.415 0.635 RESID 98 (E): N 120.100 120.100 123.706 -3.606 RESID 98 (E): HA 4.120 4.120 3.994 0.126 RESID 98 (E): C 176.200 176.200 177.744 -1.544 RESID 98 (E): CA 57.890 57.890 59.731 -1.841 RESID 98 (E): CB 29.530 29.530 29.392 0.138 RESID 98 (E): H 9.220 9.220 8.291 0.929 RESID 99 (E): HA 4.150 4.150 4.332 -0.182 RESID 99 (E): C 174.200 174.200 175.605 -1.405 RESID 99 (E): CA 58.210 58.210 56.148 2.062 RESID 99 (E): CB 29.870 29.870 28.892 0.978 RESID 100 (N): N 113.200 113.200 114.481 -1.281 RESID 100 (N): HA 4.110 4.110 4.379 -0.269 RESID 100 (N): C 173.700 173.700 173.385 0.315 RESID 100 (N): CA 54.400 54.400 54.402 -0.002 RESID 100 (N): CB 35.860 35.860 36.594 -0.734 RESID 100 (N): H 8.020 8.020 8.144 -0.124 RESID 101 (E): N 115.500 115.500 118.161 -2.661 RESID 101 (E): HA 5.150 5.150 4.866 0.284 RESID 101 (E): C 174.900 174.900 174.313 0.587 RESID 101 (E): CA 55.050 55.050 55.108 -0.058 RESID 101 (E): CB 31.400 31.400 33.556 -2.156 RESID 101 (E): H 7.230 7.230 7.340 -0.111 RESID 102 (V): N 122.700 122.700 124.632 -1.932 RESID 102 (V): HA 4.920 4.920 4.506 0.414 RESID 102 (V): C 173.700 173.700 174.431 -0.731 RESID 102 (V): CA 60.920 60.920 61.511 -0.591 RESID 102 (V): CB 33.810 33.810 33.508 0.302 RESID 102 (V): H 8.710 8.710 8.734 -0.024 RESID 103 (L): N 127.300 127.300 127.735 -0.435 RESID 103 (L): HA 4.300 4.300 4.807 -0.507 RESID 103 (L): C 174.500 174.500 175.364 -0.864 RESID 103 (L): CA 53.820 53.820 53.673 0.147 RESID 103 (L): H 9.140 9.140 8.404 0.736 RESID 104 (I): N 122.200 122.200 121.375 0.825 RESID 104 (I): HA 4.740 4.740 4.660 0.080 RESID 104 (I): C 173.600 173.600 174.500 -0.900 RESID 104 (I): CA 60.220 60.220 60.478 -0.258 RESID 104 (I): CB 39.150 39.150 39.713 -0.563 RESID 104 (I): H 8.470 8.470 8.186 0.284 RESID 105 (F): N 126.600 126.600 125.345 1.255 RESID 105 (F): HA 5.570 5.570 5.608 -0.038 RESID 105 (F): C 175.800 175.800 175.099 0.701 RESID 105 (F): CA 55.450 55.450 55.910 -0.460 RESID 105 (F): CB 43.670 43.670 42.710 0.960 RESID 105 (F): H 9.330 9.330 9.101 0.230 RESID 106 (N): N 116.000 116.000 118.482 -2.482 RESID 106 (N): HA 5.470 5.470 5.026 0.444 RESID 106 (N): C 176.700 176.700 176.851 -0.151 RESID 106 (N): CA 50.500 50.500 51.016 -0.516 RESID 106 (N): CB 38.600 38.600 39.669 -1.069 RESID 106 (N): H 7.710 7.710 8.244 -0.534 RESID 107 (Q): N 114.500 114.500 119.320 -4.820 RESID 107 (Q): HA 3.890 3.890 4.119 -0.229 RESID 107 (Q): C 173.700 173.700 176.510 -2.810 RESID 107 (Q): CA 57.510 57.510 58.570 -1.060 RESID 107 (Q): CB 27.090 27.090 28.703 -1.613 RESID 107 (Q): H 8.040 8.040 8.678 -0.638 RESID 108 (N): N 115.800 115.800 115.849 -0.049 RESID 108 (N): HA 4.670 4.670 4.614 0.056 RESID 108 (N): C 173.600 173.600 174.996 -1.396 RESID 108 (N): CA 52.090 52.090 53.413 -1.323 RESID 108 (N): CB 38.860 38.860 38.721 0.140 RESID 108 (N): H 7.440 7.440 8.270 -0.830 RESID 109 (L): N 115.200 115.200 119.245 -4.045 RESID 109 (L): HA 3.530 3.530 3.847 -0.317 RESID 109 (L): C 174.700 174.700 175.042 -0.342 RESID 109 (L): CA 55.770 55.770 56.126 -0.356 RESID 109 (L): CB 38.700 38.700 40.378 -1.678 RESID 109 (L): H 8.220 8.220 7.661 0.559 RESID 110 (E): N 117.600 117.600 119.194 -1.594 RESID 110 (E): HA 4.420 4.420 4.724 -0.304 RESID 110 (E): C 175.800 175.800 175.784 0.016 RESID 110 (E): CA 55.180 55.180 54.886 0.294 RESID 110 (E): CB 28.820 28.820 31.417 -2.597 RESID 110 (E): H 7.550 7.550 8.311 -0.761 RESID 111 (E): N 125.900 125.900 124.565 1.335 RESID 111 (E): HA 3.830 3.830 4.149 -0.319 RESID 111 (E): C 175.400 175.400 176.087 -0.687 RESID 111 (E): CA 56.640 56.640 57.051 -0.411 RESID 111 (E): CB 30.620 30.620 29.827 0.793 RESID 111 (E): H 8.350 8.350 8.986 -0.636 RESID 112 (L): N 128.000 128.000 128.441 -0.441 RESID 112 (L): HA 4.270 4.270 4.433 -0.163 RESID 112 (L): C 176.100 176.100 176.483 -0.383 RESID 112 (L): CA 55.030 55.030 55.456 -0.427 RESID 112 (L): CB 42.770 42.770 43.842 -1.072 RESID 112 (L): H 9.110 9.110 8.355 0.755 RESID 113 (Y): N 116.300 116.300 119.298 -2.998 RESID 113 (Y): HA 4.330 4.330 4.650 -0.320 RESID 113 (Y): C 171.700 171.700 172.851 -1.151 RESID 113 (Y): CA 57.960 57.960 57.425 0.535 RESID 113 (Y): CB 41.720 41.720 42.169 -0.449 RESID 113 (Y): H 7.250 7.250 7.469 -0.219 RESID 114 (R): N 126.200 126.200 123.828 2.372 RESID 114 (R): HA 5.020 5.020 5.004 0.016 RESID 114 (R): C 173.500 173.500 174.113 -0.613 RESID 114 (R): CA 54.620 54.620 54.367 0.253 RESID 114 (R): CB 33.450 33.450 32.904 0.546 RESID 114 (R): H 6.560 6.560 7.667 -1.107 RESID 115 (G): N 111.300 111.300 110.311 0.989 RESID 115 (G): C 178.100 178.100 171.236 6.864 RESID 115 (G): CA 44.410 44.410 44.969 -0.559 RESID 115 (G): H 8.320 8.320 8.470 -0.150 RESID 116 (K): HA 4.770 4.770 4.606 0.164 RESID 116 (K): C 174.400 174.400 174.802 -0.402 RESID 116 (K): CA 55.190 55.190 55.141 0.049 RESID 116 (K): CB 34.340 34.340 35.103 -0.763 RESID 117 (F): N 125.800 125.800 123.539 2.261 RESID 117 (F): HA 4.550 4.550 4.837 -0.287 RESID 117 (F): C 174.000 174.000 175.981 -1.981 RESID 117 (F): CA 56.850 56.850 57.009 -0.159 RESID 117 (F): CB 41.160 41.160 40.939 0.221 RESID 117 (F): H 8.090 8.090 8.576 -0.486 RESID 119 (N): HA 4.660 4.660 4.809 -0.149 RESID 119 (N): C 173.500 173.500 174.665 -1.165 RESID 119 (N): CA 52.480 52.480 52.697 -0.217 RESID 119 (N): CB 38.190 38.190 37.875 0.315 RESID 120 (L): N 120.200 120.200 122.252 -2.052 RESID 120 (L): HA 3.830 3.830 4.132 -0.302 RESID 120 (L): C 175.000 175.000 176.280 -1.280 RESID 120 (L): CA 56.270 56.270 56.127 0.143 RESID 120 (L): CB 42.770 42.770 42.228 0.542 RESID 120 (L): H 6.900 6.900 7.674 -0.774 RESID 121 (N): N 124.200 124.200 124.509 -0.309 RESID 121 (N): HA 4.890 4.890 4.849 0.041 RESID 121 (N): C 174.300 174.300 175.392 -1.092 RESID 121 (N): CA 53.880 53.880 53.880 -0.000 RESID 121 (N): CB 40.440 40.440 40.542 -0.102 RESID 121 (N): H 8.900 8.900 8.598 0.302 RESID 122 (K): N 115.100 115.100 119.691 -4.591 RESID 122 (K): HA 4.470 4.470 4.604 -0.134 RESID 122 (K): C 172.500 172.500 174.000 -1.500 RESID 122 (K): CA 55.700 55.700 55.718 -0.018 RESID 122 (K): CB 35.660 35.660 36.464 -0.804 RESID 122 (K): H 7.410 7.410 7.828 -0.418 RESID 123 (V): N 121.500 121.500 120.811 0.689 RESID 123 (V): HA 4.820 4.820 4.424 0.396 RESID 123 (V): C 173.400 173.400 175.318 -1.918 RESID 123 (V): CA 60.690 60.690 61.525 -0.835 RESID 123 (V): CB 34.150 34.150 33.609 0.541 RESID 123 (V): H 7.730 7.730 8.367 -0.637 RESID 124 (L): N 126.600 126.600 130.016 -3.416 RESID 124 (L): HA 4.720 4.720 4.866 -0.146 RESID 124 (L): C 174.200 174.200 175.190 -0.990 RESID 124 (L): CA 53.380 53.380 54.290 -0.910 RESID 124 (L): CB 45.110 45.110 44.075 1.035 RESID 124 (L): H 9.060 9.060 8.614 0.446 RESID 125 (V): N 120.300 120.300 117.995 2.305 RESID 125 (V): HA 4.670 4.670 5.014 -0.344 RESID 125 (V): C 174.700 174.700 174.926 -0.226 RESID 125 (V): CA 60.290 60.290 59.730 0.560 RESID 125 (V): CB 34.250 34.250 35.222 -0.972 RESID 125 (V): H 8.030 8.030 8.329 -0.299 RESID 126 (R): N 127.100 127.100 126.516 0.584 RESID 126 (R): HA 4.470 4.470 4.705 -0.235 RESID 126 (R): C 174.400 174.400 175.265 -0.865 RESID 126 (R): CA 55.830 55.830 55.691 0.139 RESID 126 (R): CB 31.300 31.300 33.341 -2.041 RESID 126 (R): H 8.630 8.630 8.303 0.327 RESID 127 (N): HA 4.290 4.290 4.568 -0.278 RESID 127 (N): C 172.600 172.600 174.579 -1.979 RESID 127 (N): CA 56.060 56.060 55.878 0.182 RESID 127 (N): CB 36.950 36.950 37.693 -0.743 RESID 128 (D): N 117.600 117.600 121.198 -3.598 RESID 128 (D): HA 4.450 4.450 4.634 -0.184 RESID 128 (D): C 174.000 174.000 174.914 -0.914 RESID 128 (D): CA 53.520 53.520 53.780 -0.260 RESID 128 (D): CB 39.810 39.810 41.058 -1.248 RESID 128 (D): H 8.560 8.560 8.474 0.086 RESID 129 (L): N 121.500 121.500 121.263 0.237 RESID 129 (L): HA 5.070 5.070 4.567 0.503 RESID 129 (L): C 174.800 174.800 174.826 -0.026 RESID 129 (L): CA 53.800 53.800 54.507 -0.707 RESID 129 (L): CB 45.120 45.120 44.268 0.852 RESID 129 (L): H 7.730 7.730 7.925 -0.195 RESID 130 (V): N 120.600 120.600 123.568 -2.968 RESID 130 (V): HA 4.710 4.710 4.469 0.241 RESID 130 (V): C 173.500 173.500 174.224 -0.724 RESID 130 (V): CA 60.520 60.520 61.198 -0.678 RESID 130 (V): CB 33.750 33.750 34.156 -0.406 RESID 130 (V): H 8.410 8.410 8.193 0.217 RESID 131 (V): HA 4.600 4.600 4.855 -0.255 RESID 131 (V): CA 60.590 60.590 60.488 0.102 RESID 131 (V): CB 33.860 33.860 35.495 -1.635 RESID 132 (I): HA 4.300 4.300 4.301 -0.001 RESID 132 (I): C 174.900 174.900 174.290 0.610 RESID 132 (I): CA 60.480 60.480 60.379 0.101 RESID 132 (I): CB 40.050 40.050 40.329 -0.279 RESID 133 (I): N 126.200 126.200 127.225 -1.025 RESID 133 (I): HA 4.670 4.670 4.429 0.241 RESID 133 (I): C 174.200 174.200 174.138 0.062 RESID 133 (I): CA 59.930 59.930 58.576 1.354 RESID 133 (I): CB 39.120 39.120 37.642 1.478 RESID 133 (I): H 8.490 8.490 8.463 0.027 RESID 134 (D): N 130.100 130.100 125.688 4.412 RESID 134 (D): HA 4.950 4.950 5.193 -0.243 RESID 134 (D): C 174.600 174.600 176.546 -1.946 RESID 134 (D): CA 52.390 52.390 52.061 0.329 RESID 134 (D): CB 43.370 43.370 43.928 -0.558 RESID 134 (D): H 8.360 8.360 8.132 0.228 RESID 135 (E): N 118.000 118.000 121.270 -3.270 RESID 135 (E): HA 4.210 4.210 3.890 0.320 RESID 135 (E): C 176.200 176.200 177.371 -1.171 RESID 135 (E): CA 58.750 58.750 59.213 -0.463 RESID 135 (E): CB 30.290 30.290 29.780 0.510 RESID 135 (E): H 7.840 7.840 8.442 -0.602 RESID 136 (Q): N 115.200 115.200 116.858 -1.658 RESID 136 (Q): HA 4.870 4.870 4.219 0.651 RESID 136 (Q): C 174.900 174.900 175.722 -0.822 RESID 136 (Q): CA 55.500 55.500 57.114 -1.614 RESID 136 (Q): CB 30.930 30.930 29.859 1.071 RESID 136 (Q): H 8.860 8.860 8.273 0.587 RESID 137 (K): N 118.100 118.100 114.045 4.055 RESID 137 (K): HA 4.910 4.910 4.493 0.417 RESID 137 (K): C 172.400 172.400 173.624 -1.224 RESID 137 (K): CA 55.900 55.900 55.169 0.731 RESID 137 (K): CB 35.540 35.540 34.784 0.756 RESID 137 (K): H 8.260 8.260 8.040 0.220 RESID 138 (L): N 123.500 123.500 121.821 1.679 RESID 138 (L): HA 4.860 4.860 4.755 0.105 RESID 138 (L): C 174.400 174.400 176.000 -1.600 RESID 138 (L): CA 53.510 53.510 53.649 -0.139 RESID 138 (L): CB 44.960 44.960 44.870 0.090 RESID 138 (L): H 8.410 8.410 8.448 -0.038 RESID 139 (T): N 123.600 123.600 122.907 0.693 RESID 139 (T): HA 4.830 4.830 4.622 0.208 RESID 139 (T): C 171.400 171.400 172.527 -1.127 RESID 139 (T): CA 62.240 62.240 61.650 0.590 RESID 139 (T): CB 70.120 70.120 69.761 0.359 RESID 139 (T): H 8.820 8.820 8.311 0.509 RESID 140 (L): N 130.500 130.500 129.634 0.866 RESID 140 (L): HA 5.030 5.030 4.614 0.416 RESID 140 (L): C 173.700 173.700 175.314 -1.614 RESID 140 (L): CA 53.380 53.380 54.373 -0.993 RESID 140 (L): CB 44.890 44.890 43.791 1.099 RESID 140 (L): H 9.250 9.250 8.675 0.575 RESID 141 (I): N 127.300 127.300 128.443 -1.143 RESID 141 (I): HA 4.660 4.660 4.316 0.344 RESID 141 (I): C 174.200 174.200 174.414 -0.214 RESID 141 (I): CA 59.510 59.510 60.481 -0.971 RESID 141 (I): CB 38.850 38.850 40.211 -1.361 RESID 141 (I): H 9.140 9.140 8.655 0.485 RESID 142 (R): N 126.500 126.500 127.895 -1.395 RESID 142 (R): HA 4.880 4.880 4.512 0.368 RESID 142 (R): C 175.100 175.100 175.686 -0.586 RESID 142 (R): CA 54.540 54.540 55.902 -1.362 RESID 142 (R): CB 31.500 31.500 31.221 0.279 RESID 142 (R): H 8.550 8.550 8.733 -0.183 N HA C CA CB H RESID -1 (V): -1.128 -0.138 -0.040 -0.034 0.029 -0.295 RESID 0 (I): -0.927 -0.374 0.271 0.445 -0.814 -0.037 RESID 1 (M): 2.038 -0.301 -0.875 -0.400 -0.943 0.004 RESID 2 (S): -1.394 -0.095 0.328 0.037 -0.845 -0.544 RESID 3 (E): 0.239 -0.117 -1.179 -0.200 -0.827 0.619 RESID 4 (L): 0.419 -0.025 -0.516 -0.883 0.303 0.282 RESID 5 (K): -2.250 0.411 0.308 -0.284 0.455 0.495 RESID 6 (L): -1.390 0.286 -0.652 -0.354 1.556 0.529 RESID 7 (K): 0.588 0.535 ----- -0.399 0.901 0.738 RESID 8 (P): ----- -1.119 ----- -0.130 -2.322 ----- RESID 9 (L): 0.792 -0.067 ----- 0.761 -1.335 0.411 RESID 10 (P): ----- 0.081 ----- 0.815 -0.868 ----- RESID 11 (K): -3.434 -0.270 -0.445 0.037 -0.680 -0.269 RESID 12 (V): -0.476 -0.124 -0.657 -1.025 -0.238 -0.430 RESID 13 (E): -0.237 -0.125 -0.475 -0.629 -0.481 -0.129 RESID 14 (L): -1.518 -0.017 ----- -0.560 -0.133 0.127 RESID 15 (P): ----- 0.156 ----- -0.612 -0.274 ----- RESID 16 (P): ----- 0.161 ----- -0.612 -0.054 ----- RESID 17 (D): 0.168 -0.128 0.097 -0.251 0.133 -0.205 RESID 18 (F): -2.618 0.041 0.073 -0.783 -0.132 0.204 RESID 19 (V): -1.354 -0.238 -1.504 -0.141 0.253 -0.155 RESID 20 (D): -0.985 -0.041 -0.615 -0.560 0.251 -0.079 RESID 21 (V): -0.508 -0.101 0.232 -0.657 -0.015 -0.201 RESID 22 (I): -0.737 -0.319 -1.423 1.366 1.256 0.109 RESID 23 (R): -1.922 -0.469 -0.745 0.440 -0.132 0.099 RESID 24 (I): -2.343 -0.040 1.017 -0.528 0.170 -0.304 RESID 25 (K): 0.857 0.075 0.395 -1.396 -0.796 0.245 RESID 26 (L): -0.864 0.013 -1.159 -1.595 0.357 -0.021 RESID 27 (Q): 1.922 -0.322 0.366 0.978 -0.324 -0.372 RESID 28 (G): -0.320 ----- -0.281 0.362 ----- 0.280 RESID 29 (K): -0.130 -0.211 -0.130 0.451 -1.165 0.386 RESID 30 (T): 1.160 0.164 0.496 0.743 -0.689 0.124 RESID 31 (V): 2.549 -0.040 -0.456 -0.376 0.719 0.359 RESID 32 (R): -2.913 -0.032 0.251 -0.545 -0.673 -0.549 RESID 33 (T): -0.708 -0.373 -0.479 0.605 0.719 -0.198 RESID 34 (G): 1.765 ----- -0.184 0.181 ----- 0.502 RESID 35 (D): -1.224 -0.184 -0.752 0.015 -0.297 0.184 RESID 36 (V): -0.747 0.270 0.558 0.447 -0.695 0.081 RESID 37 (I): -3.041 0.122 -0.437 -1.427 0.514 0.497 RESID 38 (G): -0.909 ----- -0.647 0.273 ----- 0.232 RESID 39 (I): -0.993 -0.079 -0.872 -0.942 -0.208 0.756 RESID 40 (S): -1.093 0.107 0.110 -0.203 -0.557 -0.141 RESID 41 (I): -0.146 -0.050 -0.157 -0.766 -0.068 0.555 RESID 42 (L): -3.031 -0.094 -0.119 -0.135 -1.194 0.409 RESID 43 (G): -0.269 ----- -0.124 0.395 ----- -0.100 RESID 44 (K): -1.648 0.076 -0.585 -1.183 0.871 0.123 RESID 45 (E): -3.769 -0.120 0.395 0.673 -0.733 -0.241 RESID 46 (V): 3.078 -0.252 1.011 1.535 0.153 0.563 RESID 47 (K): -3.255 0.466 0.001 -0.003 1.006 -0.564 RESID 48 (F): -5.516 -0.203 -0.932 0.136 1.589 0.605 RESID 49 (K): -1.236 0.057 0.551 -0.512 -0.664 0.503 RESID 50 (V): -0.898 0.227 -0.454 -1.739 -1.564 1.111 RESID 51 (V): 5.035 -0.252 0.447 -0.523 -0.080 0.086 RESID 52 (Q): -1.587 -0.210 -1.196 1.321 0.140 -0.011 RESID 53 (A): 2.711 -0.010 -0.910 0.284 -1.728 -0.304 RESID 54 (Y): -1.063 -0.434 ----- -0.531 -0.363 0.190 RESID 55 (P): ----- -0.193 ----- 1.010 1.227 ----- RESID 56 (S): -8.068 -0.132 ----- -1.907 0.230 -0.715 RESID 57 (P): ----- 0.451 ----- 0.170 2.559 ----- RESID 58 (L): -2.964 -0.260 -0.766 -0.112 -1.205 0.585 RESID 59 (R): -0.864 0.397 -0.130 -1.106 -0.783 -0.475 RESID 60 (V): -0.381 -0.549 0.575 1.258 -1.824 0.313 RESID 61 (E): 0.194 0.283 0.475 -0.414 -0.036 0.829 RESID 62 (D): -0.172 -0.137 0.412 -0.016 -0.674 -0.111 RESID 63 (R): -2.427 -0.098 0.136 -0.599 0.298 -0.317 RESID 64 (T): 2.909 -0.542 -0.477 1.575 -0.682 0.079 RESID 65 (K): 3.781 -0.183 -0.610 0.202 -0.505 0.102 RESID 66 (I): 3.317 0.012 -1.602 -0.567 -1.437 -0.151 RESID 67 (T): 0.501 -0.227 -0.329 -0.343 -0.127 0.499 RESID 68 (L): 1.535 0.243 -0.237 -1.083 -0.228 0.259 RESID 69 (V): -2.438 -0.039 ----- -0.196 -0.740 0.512 RESID 70 (T): -6.460 -0.119 ----- -2.237 0.204 -0.207 RESID 72 (P): ----- -0.612 ----- 1.955 1.904 ----- RESID 73 (V): 0.884 0.505 -1.612 -1.623 0.471 -0.528 RESID 74 (D): 3.833 0.266 -1.560 -0.978 2.706 -0.029 RESID 75 (V): -1.048 0.352 -0.454 -0.373 -0.132 -0.626 RESID 76 (L): 1.455 0.064 -1.498 -0.853 0.565 0.735 RESID 77 (E): -2.393 0.664 -0.109 -1.750 2.538 -0.528 RESID 78 (A): -0.398 0.129 -1.147 -0.788 0.598 0.537 RESID 79 (K): ----- 0.176 -1.044 -0.316 -1.816 ----- RESID 80 (I): 1.849 -0.171 -2.198 -0.317 2.480 -1.071 RESID 81 (K): ----- -0.231 ----- 0.194 -0.144 ----- RESID 82 (G): 0.895 ----- 0.478 2.231 ----- -0.516 RESID 83 (I): 2.179 -0.508 -1.362 2.444 -0.476 0.214 RESID 84 (K): 0.134 0.167 -1.404 -0.929 0.266 0.391 RESID 85 (D): 0.144 -0.104 -0.463 -0.999 -0.776 0.158 RESID 86 (V): -2.508 0.621 -2.717 -1.442 1.027 -0.302 RESID 87 (I): -1.763 -0.263 -0.690 0.006 0.758 0.570 RESID 88 (L): -3.024 0.210 -0.510 -1.119 -1.268 -0.561 RESID 89 (D): 2.590 -0.139 -2.162 -0.248 0.209 -0.478 RESID 90 (E): 0.463 -0.192 ----- -0.291 -0.477 0.279 RESID 91 (N): ----- -0.666 -0.174 1.494 -0.315 ----- RESID 92 (L): -3.304 0.352 0.984 -1.954 1.294 -0.881 RESID 93 (I): -3.380 -0.115 -0.315 0.168 0.136 0.003 RESID 94 (V): 0.003 -0.088 -0.624 0.221 -2.156 0.532 RESID 95 (V): 0.370 0.105 -1.312 -0.382 -0.569 0.854 RESID 96 (I): -1.769 0.252 1.670 -0.105 0.152 -0.377 RESID 97 (T): -0.335 0.383 0.188 0.003 0.726 0.635 RESID 98 (E): -3.606 0.126 -1.544 -1.841 0.138 0.929 RESID 99 (E): ----- -0.182 -1.405 2.062 0.978 ----- RESID 100 (N): -1.281 -0.269 0.315 -0.002 -0.734 -0.124 RESID 101 (E): -2.661 0.284 0.587 -0.058 -2.156 -0.111 RESID 102 (V): -1.932 0.414 -0.731 -0.591 0.302 -0.024 RESID 103 (L): -0.435 -0.507 -0.864 0.147 ----- 0.736 RESID 104 (I): 0.825 0.080 -0.900 -0.258 -0.563 0.284 RESID 105 (F): 1.255 -0.038 0.701 -0.460 0.960 0.230 RESID 106 (N): -2.482 0.444 -0.151 -0.516 -1.069 -0.534 RESID 107 (Q): -4.820 -0.229 -2.810 -1.060 -1.613 -0.638 RESID 108 (N): -0.049 0.056 -1.396 -1.323 0.140 -0.830 RESID 109 (L): -4.045 -0.317 -0.342 -0.356 -1.678 0.559 RESID 110 (E): -1.594 -0.304 0.016 0.294 -2.597 -0.761 RESID 111 (E): 1.335 -0.319 -0.687 -0.411 0.793 -0.636 RESID 112 (L): -0.441 -0.163 -0.383 -0.427 -1.072 0.755 RESID 113 (Y): -2.998 -0.320 -1.151 0.535 -0.449 -0.219 RESID 114 (R): 2.372 0.016 -0.613 0.253 0.546 -1.107 RESID 115 (G): 0.989 ----- 6.864 -0.559 ----- -0.150 RESID 116 (K): ----- 0.164 -0.402 0.049 -0.763 ----- RESID 117 (F): 2.261 -0.287 -1.981 -0.159 0.221 -0.486 RESID 119 (N): ----- -0.149 -1.165 -0.217 0.315 ----- RESID 120 (L): -2.052 -0.302 -1.280 0.143 0.542 -0.774 RESID 121 (N): -0.309 0.041 -1.092 -0.000 -0.102 0.302 RESID 122 (K): -4.591 -0.134 -1.500 -0.018 -0.804 -0.418 RESID 123 (V): 0.689 0.396 -1.918 -0.835 0.541 -0.637 RESID 124 (L): -3.416 -0.146 -0.990 -0.910 1.035 0.446 RESID 125 (V): 2.305 -0.344 -0.226 0.560 -0.972 -0.299 RESID 126 (R): 0.584 -0.235 -0.865 0.139 -2.041 0.327 RESID 127 (N): ----- -0.278 -1.979 0.182 -0.743 ----- RESID 128 (D): -3.598 -0.184 -0.914 -0.260 -1.248 0.086 RESID 129 (L): 0.237 0.503 -0.026 -0.707 0.852 -0.195 RESID 130 (V): -2.968 0.241 -0.724 -0.678 -0.406 0.217 RESID 131 (V): ----- -0.255 ----- 0.102 -1.635 ----- RESID 132 (I): ----- -0.001 0.610 0.101 -0.279 ----- RESID 133 (I): -1.025 0.241 0.062 1.354 1.478 0.027 RESID 134 (D): 4.412 -0.243 -1.946 0.329 -0.558 0.228 RESID 135 (E): -3.270 0.320 -1.171 -0.463 0.510 -0.602 RESID 136 (Q): -1.658 0.651 -0.822 -1.614 1.071 0.587 RESID 137 (K): 4.055 0.417 -1.224 0.731 0.756 0.220 RESID 138 (L): 1.679 0.105 -1.600 -0.139 0.090 -0.038 RESID 139 (T): 0.693 0.208 -1.127 0.590 0.359 0.509 RESID 140 (L): 0.866 0.416 -1.614 -0.993 1.099 0.575 RESID 141 (I): -1.143 0.344 -0.214 -0.971 -1.361 0.485 RESID 142 (R): -1.395 0.368 -0.586 -1.362 0.279 -0.183 DATA CS_STAT_INFO N RMS: 2.308 ppm Count: 127 Average Difference: 0.624 +/- 2.231 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 150 Average Difference: 0.017 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 1.151 ppm Count: 125 Average Difference: 0.495 +/- 1.043 ppm DATA CS_STAT_INFO CA RMS: 0.868 ppm Count: 143 Average Difference: 0.194 +/- 0.849 ppm DATA CS_STAT_INFO CB RMS: 1.005 ppm Count: 135 Average Difference: 0.121 +/- 1.002 ppm DATA CS_STAT_INFO HN RMS: 0.463 ppm Count: 127 Average Difference: -0.044 +/- 0.463 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID -2 (G): N 110.000 110.000 111.487 -1.487 RESID -2 (G): CA 45.150 45.150 44.640 0.510 RESID -2 (G): H 8.390 8.390 8.087 0.303 RESID -1 (V): N 119.730 119.730 122.039 -2.309 RESID -1 (V): HA 4.040 4.040 4.215 -0.175 RESID -1 (V): C 175.880 175.880 175.726 0.154 RESID -1 (V): CA 62.110 62.110 62.322 -0.212 RESID -1 (V): CB 32.760 32.760 32.818 -0.058 RESID -1 (V): H 7.870 7.870 8.204 -0.334 RESID 0 (I): N 125.570 125.570 127.016 -1.446 RESID 0 (I): HA 4.090 4.090 4.506 -0.416 RESID 0 (I): C 175.850 175.850 175.476 0.374 RESID 0 (I): CA 60.800 60.800 60.608 0.192 RESID 0 (I): CB 38.470 38.470 39.411 -0.941 RESID 0 (I): H 8.230 8.230 8.397 -0.167 RESID 1 (M): N 125.930 125.930 125.886 0.044 RESID 1 (M): HA 4.540 4.540 4.842 -0.302 RESID 1 (M): C 174.830 174.830 175.395 -0.565 RESID 1 (M): CA 54.790 54.790 55.147 -0.356 RESID 1 (M): CB 32.640 32.640 33.489 -0.849 RESID 1 (M): H 8.370 8.370 8.478 -0.108 RESID 2 (S): N 116.400 116.400 118.711 -2.311 RESID 2 (S): HA 5.030 5.030 5.167 -0.137 RESID 2 (S): C 174.330 174.330 173.655 0.675 RESID 2 (S): CA 57.320 57.320 57.293 0.027 RESID 2 (S): CB 64.790 64.790 65.765 -0.975 RESID 2 (S): H 7.990 7.990 8.529 -0.539 RESID 3 (E): N 123.670 123.670 123.309 0.361 RESID 3 (E): HA 5.250 5.250 5.393 -0.143 RESID 3 (E): C 172.980 172.980 174.172 -1.192 RESID 3 (E): CA 55.390 55.390 55.639 -0.249 RESID 3 (E): CB 33.910 33.910 34.552 -0.642 RESID 3 (E): H 9.430 9.430 8.726 0.704 RESID 4 (L): N 125.350 125.350 124.460 0.890 RESID 4 (L): HA 4.870 4.870 5.056 -0.186 RESID 4 (L): C 174.000 174.000 174.419 -0.419 RESID 4 (L): CA 53.020 53.020 53.656 -0.636 RESID 4 (L): CB 46.040 46.040 45.729 0.311 RESID 4 (L): H 8.930 8.930 8.591 0.339 RESID 5 (K): N 124.640 124.640 126.027 -1.387 RESID 5 (K): HA 5.360 5.360 4.951 0.409 RESID 5 (K): C 175.660 175.660 175.354 0.306 RESID 5 (K): CA 54.940 54.940 55.201 -0.261 RESID 5 (K): CB 34.280 34.280 34.263 0.017 RESID 5 (K): H 8.840 8.840 8.401 0.439 RESID 6 (L): N 123.460 123.460 125.078 -1.618 RESID 6 (L): HA 5.430 5.430 5.156 0.274 RESID 6 (L): C 174.630 174.630 175.296 -0.666 RESID 6 (L): CA 52.900 52.900 53.439 -0.539 RESID 6 (L): CB 46.910 46.910 45.169 1.741 RESID 6 (L): H 8.820 8.820 8.270 0.550 RESID 7 (K): N 122.230 122.230 121.942 0.288 RESID 7 (K): HA 5.490 5.490 5.117 0.373 RESID 7 (K): CA 52.270 52.270 52.635 -0.365 RESID 7 (K): CB 37.500 37.500 36.795 0.705 RESID 7 (K): H 9.110 9.110 8.441 0.669 RESID 8 (P): HA 4.100 4.100 5.153 -1.053 RESID 8 (P): CA 62.440 62.440 62.584 -0.144 RESID 8 (P): CB 30.640 30.640 33.246 -2.606 RESID 9 (L): N 123.250 123.250 122.020 1.230 RESID 9 (L): HA 4.320 4.320 4.517 -0.197 RESID 9 (L): CA 57.680 57.680 57.161 0.519 RESID 9 (L): CB 38.760 38.760 39.923 -1.163 RESID 9 (L): H 8.490 8.490 8.151 0.339 RESID 10 (P): HA 4.530 4.530 4.461 0.069 RESID 10 (P): CA 62.880 62.880 61.960 0.920 RESID 10 (P): CB 31.420 31.420 32.261 -0.841 RESID 11 (K): N 119.160 119.160 122.079 -2.919 RESID 11 (K): HA 4.110 4.110 4.396 -0.285 RESID 11 (K): C 175.680 175.680 176.017 -0.337 RESID 11 (K): CA 56.210 56.210 55.913 0.297 RESID 11 (K): CB 30.660 30.660 31.704 -1.044 RESID 11 (K): H 8.180 8.180 8.384 -0.204 RESID 12 (V): N 121.820 121.820 123.575 -1.755 RESID 12 (V): HA 4.280 4.280 4.277 0.003 RESID 12 (V): C 173.690 173.690 174.509 -0.819 RESID 12 (V): CA 59.830 59.830 60.945 -1.115 RESID 12 (V): CB 34.550 34.550 35.112 -0.562 RESID 12 (V): H 7.530 7.530 8.157 -0.627 RESID 13 (E): N 125.610 125.610 125.090 0.520 RESID 13 (E): HA 4.330 4.330 4.472 -0.142 RESID 13 (E): C 175.390 175.390 175.261 0.129 RESID 13 (E): CA 55.220 55.220 55.628 -0.408 RESID 13 (E): CB 29.970 29.970 30.167 -0.197 RESID 13 (E): H 8.270 8.270 8.493 -0.223 RESID 14 (L): N 125.880 125.880 127.838 -1.958 RESID 14 (L): HA 4.520 4.520 4.592 -0.072 RESID 14 (L): CA 51.660 51.660 51.882 -0.222 RESID 14 (L): CB 41.750 41.750 41.910 -0.160 RESID 14 (L): H 8.480 8.480 8.305 0.175 RESID 15 (P): HA 4.760 4.760 4.602 0.158 RESID 15 (P): CA 61.330 61.330 61.934 -0.604 RESID 15 (P): CB 31.060 31.060 31.352 -0.292 RESID 16 (P): HA 4.390 4.390 4.234 0.156 RESID 16 (P): CA 64.550 64.550 65.079 -0.529 RESID 16 (P): CB 31.770 31.770 31.799 -0.029 RESID 17 (D): N 115.820 115.820 115.581 0.239 RESID 17 (D): HA 4.620 4.620 4.737 -0.117 RESID 17 (D): C 177.100 177.100 176.964 0.136 RESID 17 (D): CA 53.890 53.890 53.854 0.036 RESID 17 (D): CB 39.120 39.120 38.895 0.225 RESID 17 (D): H 8.560 8.560 8.731 -0.171 RESID 18 (F): N 119.610 119.610 121.760 -2.150 RESID 18 (F): HA 4.180 4.180 4.139 0.041 RESID 18 (F): C 176.740 176.740 176.596 0.144 RESID 18 (F): CA 61.020 61.020 61.928 -0.908 RESID 18 (F): CB 39.230 39.230 39.288 -0.057 RESID 18 (F): H 7.940 7.940 7.708 0.232 RESID 19 (V): N 116.370 116.370 118.270 -1.900 RESID 19 (V): HA 3.350 3.350 3.541 -0.191 RESID 19 (V): C 176.400 176.400 177.624 -1.224 RESID 19 (V): CA 66.510 66.510 67.133 -0.623 RESID 19 (V): CB 31.020 31.020 31.214 -0.194 RESID 19 (V): H 8.010 8.010 8.146 -0.136 RESID 20 (D): N 119.190 119.190 119.752 -0.562 RESID 20 (D): HA 4.310 4.310 4.329 -0.019 RESID 20 (D): C 178.360 178.360 178.961 -0.601 RESID 20 (D): CA 57.110 57.110 57.684 -0.575 RESID 20 (D): CB 40.450 40.450 40.217 0.233 RESID 20 (D): H 7.420 7.420 7.478 -0.058 RESID 21 (V): N 119.830 119.830 120.285 -0.455 RESID 21 (V): HA 3.510 3.510 3.550 -0.040 RESID 21 (V): C 178.100 178.100 177.962 0.138 RESID 21 (V): CA 65.570 65.570 66.098 -0.528 RESID 21 (V): CB 31.410 31.410 31.584 -0.174 RESID 21 (V): H 7.190 7.190 7.284 -0.094 RESID 22 (I): N 118.490 118.490 119.220 -0.730 RESID 22 (I): HA 3.170 3.170 3.497 -0.327 RESID 22 (I): C 176.660 176.660 177.999 -1.339 RESID 22 (I): CA 65.220 65.220 63.706 1.514 RESID 22 (I): CB 37.500 37.500 36.203 1.296 RESID 22 (I): H 7.660 7.660 7.551 0.109 RESID 23 (R): N 118.260 118.260 120.334 -2.074 RESID 23 (R): HA 3.380 3.380 3.933 -0.553 RESID 23 (R): C 178.060 178.060 178.905 -0.845 RESID 23 (R): CA 60.570 60.570 59.964 0.606 RESID 23 (R): CB 30.070 30.070 30.123 -0.053 RESID 23 (R): H 7.830 7.830 7.649 0.181 RESID 24 (I): N 116.750 116.750 119.096 -2.346 RESID 24 (I): HA 3.720 3.720 3.696 0.024 RESID 24 (I): C 179.090 179.090 178.237 0.853 RESID 24 (I): CA 64.060 64.060 64.452 -0.392 RESID 24 (I): CB 38.030 38.030 37.807 0.223 RESID 24 (I): H 7.350 7.350 7.648 -0.298 RESID 25 (K): N 118.700 118.700 117.762 0.938 RESID 25 (K): HA 4.090 4.090 4.037 0.053 RESID 25 (K): C 178.560 178.560 178.187 0.373 RESID 25 (K): CA 57.650 57.650 58.951 -1.301 RESID 25 (K): CB 32.090 32.090 32.979 -0.889 RESID 25 (K): H 7.880 7.880 7.573 0.307 RESID 26 (L): N 116.380 116.380 117.470 -1.090 RESID 26 (L): HA 4.230 4.230 4.215 0.015 RESID 26 (L): C 175.880 175.880 177.019 -1.139 RESID 26 (L): CA 54.090 54.090 55.636 -1.546 RESID 26 (L): CB 43.310 43.310 42.922 0.388 RESID 26 (L): H 7.860 7.860 7.877 -0.017 RESID 27 (Q): N 119.210 119.210 117.418 1.792 RESID 27 (Q): HA 3.530 3.530 3.885 -0.355 RESID 27 (Q): C 177.480 177.480 177.168 0.312 RESID 27 (Q): CA 58.370 58.370 57.370 1.000 RESID 27 (Q): CB 28.300 28.300 28.747 -0.447 RESID 27 (Q): H 7.190 7.190 7.578 -0.388 RESID 28 (G): N 113.490 113.490 113.574 -0.084 RESID 28 (G): C 174.070 174.070 174.364 -0.294 RESID 28 (G): CA 45.280 45.280 44.910 0.370 RESID 28 (G): H 8.940 8.940 8.653 0.287 RESID 29 (K): N 122.060 122.060 122.325 -0.265 RESID 29 (K): HA 4.400 4.400 4.609 -0.209 RESID 29 (K): C 175.560 175.560 175.637 -0.077 RESID 29 (K): CA 55.660 55.660 55.279 0.381 RESID 29 (K): CB 32.870 32.870 34.024 -1.154 RESID 29 (K): H 8.350 8.350 7.786 0.564 RESID 30 (T): N 118.150 118.150 116.886 1.264 RESID 30 (T): HA 5.330 5.330 5.027 0.303 RESID 30 (T): C 174.860 174.860 174.315 0.545 RESID 30 (T): CA 62.040 62.040 61.508 0.532 RESID 30 (T): CB 69.420 69.420 70.036 -0.616 RESID 30 (T): H 8.410 8.410 8.284 0.126 RESID 31 (V): N 122.510 122.510 120.375 2.135 RESID 31 (V): HA 4.570 4.570 4.613 -0.043 RESID 31 (V): C 172.970 172.970 173.406 -0.436 RESID 31 (V): CA 59.450 59.450 59.823 -0.373 RESID 31 (V): CB 35.880 35.880 35.152 0.728 RESID 31 (V): H 9.140 9.140 8.884 0.256 RESID 32 (R): N 120.640 120.640 122.147 -1.507 RESID 32 (R): HA 4.750 4.750 4.872 -0.122 RESID 32 (R): C 175.650 175.650 175.133 0.517 RESID 32 (R): CA 53.650 53.650 54.446 -0.796 RESID 32 (R): CB 33.870 33.870 34.524 -0.654 RESID 32 (R): H 8.420 8.420 8.901 -0.481 RESID 33 (T): N 118.590 118.590 118.903 -0.313 RESID 33 (T): HA 3.410 3.410 3.910 -0.500 RESID 33 (T): C 175.020 175.020 175.531 -0.511 RESID 33 (T): CA 65.660 65.660 64.979 0.681 RESID 33 (T): CB 69.400 69.400 68.571 0.829 RESID 33 (T): H 8.370 8.370 8.528 -0.158 RESID 34 (G): N 117.350 117.350 115.729 1.621 RESID 34 (G): C 174.350 174.350 174.370 -0.020 RESID 34 (G): CA 45.000 45.000 44.888 0.112 RESID 34 (G): H 9.090 9.090 8.499 0.591 RESID 35 (D): N 122.240 122.240 123.468 -1.228 RESID 35 (D): HA 4.470 4.470 4.682 -0.212 RESID 35 (D): C 174.570 174.570 175.096 -0.526 RESID 35 (D): CA 55.570 55.570 55.123 0.446 RESID 35 (D): CB 41.680 41.680 41.894 -0.214 RESID 35 (D): H 8.010 8.010 7.794 0.216 RESID 36 (V): N 119.860 119.860 121.150 -1.290 RESID 36 (V): HA 4.950 4.950 4.762 0.188 RESID 36 (V): C 176.330 176.330 175.910 0.420 RESID 36 (V): CA 61.710 61.710 61.369 0.341 RESID 36 (V): CB 32.900 32.900 33.834 -0.934 RESID 36 (V): H 8.330 8.330 8.412 -0.082 RESID 37 (I): N 124.990 124.990 128.410 -3.420 RESID 37 (I): HA 4.630 4.630 4.528 0.102 RESID 37 (I): C 174.400 174.400 174.884 -0.484 RESID 37 (I): CA 58.990 58.990 60.498 -1.508 RESID 37 (I): CB 41.810 41.810 41.542 0.268 RESID 37 (I): H 9.160 9.160 8.721 0.439 RESID 38 (G): N 112.060 112.060 112.567 -0.507 RESID 38 (G): C 172.920 172.920 173.595 -0.675 RESID 38 (G): CA 44.580 44.580 44.321 0.259 RESID 38 (G): H 8.660 8.660 8.425 0.235 RESID 39 (I): N 123.220 123.220 123.772 -0.552 RESID 39 (I): HA 4.370 4.370 4.492 -0.122 RESID 39 (I): C 174.500 174.500 175.221 -0.721 RESID 39 (I): CA 59.550 59.550 60.432 -0.882 RESID 39 (I): CB 41.300 41.300 42.115 -0.815 RESID 39 (I): H 8.810 8.810 8.069 0.741 RESID 40 (S): N 121.430 121.430 122.017 -0.587 RESID 40 (S): HA 4.830 4.830 4.893 -0.063 RESID 40 (S): C 174.130 174.130 174.148 -0.018 RESID 40 (S): CA 57.770 57.770 57.854 -0.084 RESID 40 (S): CB 63.040 63.040 63.801 -0.761 RESID 40 (S): H 8.540 8.540 8.640 -0.100 RESID 41 (I): N 127.060 127.060 126.288 0.772 RESID 41 (I): HA 4.290 4.290 4.437 -0.147 RESID 41 (I): C 175.280 175.280 175.908 -0.628 RESID 41 (I): CA 60.250 60.250 59.700 0.550 RESID 41 (I): CB 39.840 39.840 39.028 0.812 RESID 41 (I): H 8.930 8.930 8.571 0.359 RESID 42 (L): N 126.770 126.770 128.078 -1.308 RESID 42 (L): HA 3.890 3.890 3.967 -0.077 RESID 42 (L): C 177.130 177.130 176.785 0.345 RESID 42 (L): CA 55.560 55.560 55.372 0.188 RESID 42 (L): CB 39.370 39.370 40.375 -1.005 RESID 42 (L): H 9.380 9.380 9.024 0.356 RESID 43 (G): N 103.820 103.820 104.713 -0.893 RESID 43 (G): C 173.690 173.690 173.362 0.328 RESID 43 (G): CA 45.340 45.340 44.839 0.501 RESID 43 (G): H 8.310 8.310 8.389 -0.079 RESID 44 (K): N 121.160 121.160 120.440 0.720 RESID 44 (K): HA 4.560 4.560 4.580 -0.020 RESID 44 (K): C 174.550 174.550 174.646 -0.096 RESID 44 (K): CA 54.140 54.140 55.365 -1.225 RESID 44 (K): CB 34.620 34.620 35.259 -0.639 RESID 44 (K): H 7.730 7.730 7.652 0.078 RESID 45 (E): N 124.090 124.090 127.246 -3.156 RESID 45 (E): HA 4.280 4.280 4.494 -0.214 RESID 45 (E): C 175.730 175.730 175.303 0.427 RESID 45 (E): CA 56.730 56.730 56.371 0.359 RESID 45 (E): CB 30.070 30.070 30.572 -0.502 RESID 45 (E): H 8.490 8.490 8.684 -0.194 RESID 46 (V): N 129.960 129.960 127.827 2.133 RESID 46 (V): HA 4.030 4.030 4.224 -0.194 RESID 46 (V): C 174.610 174.610 173.419 1.191 RESID 46 (V): CA 61.680 61.680 60.152 1.528 RESID 46 (V): CB 33.880 33.880 34.601 -0.721 RESID 46 (V): H 8.920 8.920 8.475 0.446 RESID 47 (K): N 124.790 124.790 128.304 -3.514 RESID 47 (K): HA 5.120 5.120 4.635 0.485 RESID 47 (K): C 175.380 175.380 175.393 -0.013 RESID 47 (K): CA 55.200 55.200 55.260 -0.059 RESID 47 (K): CB 34.670 34.670 33.525 1.145 RESID 47 (K): H 7.860 7.860 8.308 -0.448 RESID 48 (F): N 118.270 118.270 123.787 -5.517 RESID 48 (F): HA 4.960 4.960 5.139 -0.179 RESID 48 (F): C 173.950 173.950 174.930 -0.980 RESID 48 (F): CA 55.910 55.910 55.930 -0.020 RESID 48 (F): CB 42.950 42.950 41.293 1.657 RESID 48 (F): H 9.270 9.270 8.674 0.596 RESID 49 (K): N 121.960 121.960 123.232 -1.272 RESID 49 (K): HA 4.910 4.910 4.871 0.039 RESID 49 (K): C 176.230 176.230 175.636 0.594 RESID 49 (K): CA 53.910 53.910 54.684 -0.773 RESID 49 (K): CB 35.170 35.170 35.888 -0.718 RESID 49 (K): H 9.170 9.170 8.591 0.579 RESID 50 (V): N 127.140 127.140 127.049 0.091 RESID 50 (V): HA 4.170 4.170 4.020 0.150 RESID 50 (V): C 175.500 175.500 176.543 -1.043 RESID 50 (V): CA 61.980 61.980 63.339 -1.359 RESID 50 (V): CB 29.490 29.490 30.603 -1.113 RESID 50 (V): H 9.400 9.400 8.259 1.141 RESID 51 (V): N 132.840 132.840 129.004 3.836 RESID 51 (V): HA 3.650 3.650 3.896 -0.246 RESID 51 (V): C 176.440 176.440 176.050 0.390 RESID 51 (V): CA 64.930 64.930 65.096 -0.166 RESID 51 (V): CB 32.130 32.130 32.247 -0.117 RESID 51 (V): H 8.390 8.390 8.253 0.137 RESID 52 (Q): N 114.500 114.500 116.020 -1.520 RESID 52 (Q): HA 4.270 4.270 4.516 -0.246 RESID 52 (Q): C 172.290 172.290 173.407 -1.117 RESID 52 (Q): CA 56.640 56.640 55.314 1.326 RESID 52 (Q): CB 32.630 32.630 32.764 -0.134 RESID 52 (Q): H 7.470 7.470 7.461 0.009 RESID 53 (A): N 131.410 131.410 128.337 3.073 RESID 53 (A): HA 4.830 4.830 4.865 -0.035 RESID 53 (A): C 174.270 174.270 174.881 -0.611 RESID 53 (A): CA 50.800 50.800 50.494 0.306 RESID 53 (A): CB 20.100 20.100 22.041 -1.941 RESID 53 (A): H 8.200 8.200 8.435 -0.235 RESID 54 (Y): N 124.140 124.140 123.965 0.175 RESID 54 (Y): HA 4.540 4.540 5.005 -0.465 RESID 54 (Y): CA 54.270 54.270 55.568 -1.298 RESID 54 (Y): CB 41.360 41.360 42.304 -0.944 RESID 54 (Y): H 8.860 8.860 8.583 0.277 RESID 55 (P): HA 4.120 4.120 4.256 -0.136 RESID 55 (P): CA 63.450 63.450 62.156 1.294 RESID 55 (P): CB 34.170 34.170 33.011 1.159 RESID 56 (S): N 106.200 106.200 113.614 -7.414 RESID 56 (S): HA 4.720 4.720 4.731 -0.011 RESID 56 (S): CA 54.250 54.250 56.178 -1.928 RESID 56 (S): CB 64.530 64.530 63.498 1.032 RESID 56 (S): H 7.380 7.380 8.052 -0.672 RESID 57 (P): HA 4.880 4.880 4.430 0.450 RESID 57 (P): CA 62.990 62.990 62.776 0.214 RESID 57 (P): CB 35.220 35.220 32.710 2.510 RESID 58 (L): N 120.480 120.480 123.088 -2.608 RESID 58 (L): HA 4.430 4.430 4.693 -0.263 RESID 58 (L): C 174.570 174.570 175.349 -0.779 RESID 58 (L): CA 53.900 53.900 53.940 -0.040 RESID 58 (L): CB 44.210 44.210 45.405 -1.195 RESID 58 (L): H 8.960 8.960 8.385 0.575 RESID 59 (R): N 125.180 125.180 125.777 -0.597 RESID 59 (R): HA 4.930 4.930 4.577 0.353 RESID 59 (R): C 175.460 175.460 175.477 -0.017 RESID 59 (R): CA 54.040 54.040 54.964 -0.923 RESID 59 (R): CB 30.550 30.550 31.702 -1.152 RESID 59 (R): H 8.130 8.130 8.569 -0.439 RESID 60 (V): N 128.170 128.170 128.217 -0.047 RESID 60 (V): HA 3.410 3.410 4.054 -0.644 RESID 60 (V): C 175.460 175.460 174.665 0.795 RESID 60 (V): CA 65.210 65.210 63.019 2.191 RESID 60 (V): CB 29.840 29.840 31.993 -2.153 RESID 60 (V): H 8.450 8.450 8.184 0.266 RESID 61 (E): N 127.670 127.670 126.845 0.825 RESID 61 (E): HA 4.870 4.870 4.625 0.245 RESID 61 (E): C 176.960 176.960 176.509 0.451 RESID 61 (E): CA 54.330 54.330 54.655 -0.325 RESID 61 (E): CB 33.280 33.280 33.924 -0.644 RESID 61 (E): H 8.620 8.620 7.809 0.811 RESID 62 (D): N 121.140 121.140 121.729 -0.589 RESID 62 (D): HA 4.150 4.150 4.279 -0.129 RESID 62 (D): C 177.460 177.460 177.096 0.364 RESID 62 (D): CA 57.620 57.620 56.936 0.684 RESID 62 (D): CB 40.360 40.360 40.531 -0.171 RESID 62 (D): H 8.700 8.700 8.813 -0.113 RESID 63 (R): N 112.890 112.890 117.801 -4.911 RESID 63 (R): HA 4.280 4.280 4.310 -0.030 RESID 63 (R): C 176.510 176.510 176.927 -0.417 RESID 63 (R): CA 55.450 55.450 56.965 -1.515 RESID 63 (R): CB 29.990 29.990 30.361 -0.371 RESID 63 (R): H 7.760 7.760 8.178 -0.418 RESID 64 (T): N 120.650 120.650 116.145 4.505 RESID 64 (T): HA 4.020 4.020 4.394 -0.374 RESID 64 (T): C 173.810 173.810 174.323 -0.513 RESID 64 (T): CA 64.060 64.060 63.345 0.715 RESID 64 (T): CB 69.350 69.350 69.451 -0.102 RESID 64 (T): H 7.700 7.700 7.565 0.135 RESID 65 (K): N 130.950 130.950 127.004 3.946 RESID 65 (K): HA 4.270 4.270 4.432 -0.162 RESID 65 (K): C 174.560 174.560 175.296 -0.736 RESID 65 (K): CA 56.280 56.280 56.065 0.215 RESID 65 (K): CB 33.120 33.120 33.359 -0.239 RESID 65 (K): H 8.520 8.520 8.296 0.224 RESID 66 (I): N 128.020 128.020 126.194 1.826 RESID 66 (I): HA 4.850 4.850 4.811 0.039 RESID 66 (I): C 174.650 174.650 176.014 -1.364 RESID 66 (I): CA 59.820 59.820 60.142 -0.322 RESID 66 (I): CB 38.280 38.280 39.872 -1.592 RESID 66 (I): H 8.430 8.430 8.597 -0.167 RESID 67 (T): N 123.870 123.870 123.125 0.745 RESID 67 (T): HA 4.470 4.470 4.711 -0.241 RESID 67 (T): C 172.760 172.760 172.576 0.184 RESID 67 (T): CA 60.740 60.740 61.197 -0.457 RESID 67 (T): CB 71.320 71.320 70.841 0.479 RESID 67 (T): H 8.870 8.870 8.405 0.465 RESID 68 (L): N 127.070 127.070 128.382 -1.312 RESID 68 (L): HA 5.140 5.140 4.928 0.212 RESID 68 (L): C 176.610 176.610 176.068 0.542 RESID 68 (L): CA 53.280 53.280 54.000 -0.720 RESID 68 (L): CB 42.600 42.600 43.546 -0.946 RESID 68 (L): H 8.820 8.820 8.594 0.226 RESID 69 (V): N 124.120 124.120 128.025 -3.905 RESID 69 (V): HA 4.260 4.260 4.301 -0.041 RESID 69 (V): CA 61.350 61.350 61.563 -0.213 RESID 69 (V): CB 32.790 32.790 33.096 -0.306 RESID 69 (V): H 8.800 8.800 8.544 0.256 RESID 70 (T): N 114.500 114.500 122.892 -8.392 RESID 70 (T): HA 4.410 4.410 4.508 -0.098 RESID 70 (T): CA 60.800 60.800 61.809 -1.009 RESID 70 (T): CB 69.650 69.650 68.835 0.815 RESID 70 (T): H 8.160 8.160 8.237 -0.077 RESID 72 (P): HA 3.930 3.930 4.553 -0.623 RESID 72 (P): CA 64.520 64.520 63.500 1.020 RESID 72 (P): CB 34.140 34.140 32.480 1.660 RESID 73 (V): N 117.500 117.500 114.096 3.404 RESID 73 (V): HA 4.520 4.520 4.364 0.156 RESID 73 (V): C 174.100 174.100 174.230 -0.130 RESID 73 (V): CA 60.010 60.010 60.306 -0.296 RESID 73 (V): CB 33.330 33.330 34.139 -0.809 RESID 73 (V): H 7.410 7.410 7.364 0.046 RESID 74 (D): N 124.500 124.500 121.497 3.003 RESID 74 (D): HA 4.910 4.910 4.832 0.078 RESID 74 (D): C 174.000 174.000 175.269 -1.269 RESID 74 (D): CA 53.450 53.450 53.593 -0.143 RESID 74 (D): CB 43.350 43.350 41.886 1.464 RESID 74 (D): H 8.290 8.290 8.380 -0.090 RESID 75 (V): N 122.400 122.400 124.451 -2.051 RESID 75 (V): HA 4.690 4.690 4.321 0.369 RESID 75 (V): C 174.600 174.600 175.140 -0.540 RESID 75 (V): CA 61.200 61.200 61.541 -0.341 RESID 75 (V): CB 33.330 33.330 33.330 0.000 RESID 75 (V): H 7.780 7.780 8.370 -0.590 RESID 76 (L): N 130.300 130.300 127.725 2.575 RESID 76 (L): HA 4.720 4.720 4.622 0.098 RESID 76 (L): C 174.400 174.400 176.225 -1.825 RESID 76 (L): CA 53.630 53.630 54.440 -0.809 RESID 76 (L): CB 44.960 44.960 44.322 0.638 RESID 76 (L): H 9.200 9.200 8.413 0.787 RESID 77 (E): N 118.600 118.600 122.147 -3.547 RESID 77 (E): HA 5.320 5.320 4.525 0.795 RESID 77 (E): C 174.900 174.900 175.049 -0.149 RESID 77 (E): CA 54.090 54.090 55.843 -1.753 RESID 77 (E): CB 34.200 34.200 31.930 2.270 RESID 77 (E): H 8.010 8.010 8.519 -0.509 RESID 78 (A): N 124.500 124.500 125.065 -0.565 RESID 78 (A): HA 4.640 4.640 4.532 0.108 RESID 78 (A): C 175.500 175.500 176.624 -1.124 RESID 78 (A): CA 50.680 50.680 51.387 -0.707 RESID 78 (A): CB 20.810 20.810 20.354 0.456 RESID 78 (A): H 8.800 8.800 8.257 0.543 RESID 79 (K): HA 4.480 4.480 4.334 0.146 RESID 79 (K): C 174.700 174.700 175.678 -0.978 RESID 79 (K): CA 56.100 56.100 56.331 -0.231 RESID 79 (K): CB 30.940 30.940 32.721 -1.781 RESID 80 (I): N 127.300 127.300 124.369 2.931 RESID 80 (I): HA 4.080 4.080 4.274 -0.194 RESID 80 (I): C 172.700 172.700 174.796 -2.096 RESID 80 (I): CA 59.940 59.940 60.303 -0.363 RESID 80 (I): CB 40.930 40.930 38.724 2.206 RESID 80 (I): H 7.380 7.380 8.458 -1.078 RESID 81 (K): HA 4.280 4.280 4.490 -0.210 RESID 81 (K): CA 56.120 56.120 56.078 0.042 RESID 81 (K): CB 32.750 32.750 33.534 -0.784 RESID 82 (G): N 113.000 113.000 113.432 -0.432 RESID 82 (G): C 174.600 174.600 174.120 0.480 RESID 82 (G): CA 46.870 46.870 44.560 2.310 RESID 82 (G): H 8.210 8.210 8.727 -0.517 RESID 83 (I): N 121.200 121.200 118.907 2.293 RESID 83 (I): HA 3.340 3.340 3.859 -0.519 RESID 83 (I): C 175.000 175.000 176.298 -1.298 RESID 83 (I): CA 64.710 64.710 62.166 2.545 RESID 83 (I): CB 37.490 37.490 38.012 -0.522 RESID 83 (I): H 8.350 8.350 7.979 0.371 RESID 84 (K): N 129.400 129.400 128.811 0.589 RESID 84 (K): HA 4.490 4.490 4.369 0.121 RESID 84 (K): C 175.000 175.000 176.372 -1.372 RESID 84 (K): CA 56.070 56.070 56.843 -0.773 RESID 84 (K): CB 34.490 34.490 34.266 0.224 RESID 84 (K): H 9.160 9.160 8.761 0.399 RESID 85 (D): N 117.500 117.500 116.952 0.548 RESID 85 (D): HA 4.780 4.780 4.867 -0.087 RESID 85 (D): C 173.200 173.200 173.689 -0.489 RESID 85 (D): CA 53.090 53.090 54.055 -0.965 RESID 85 (D): CB 44.490 44.490 45.215 -0.725 RESID 85 (D): H 7.990 7.990 7.886 0.104 RESID 86 (V): N 119.400 119.400 121.857 -2.457 RESID 86 (V): HA 5.170 5.170 4.564 0.606 RESID 86 (V): C 172.500 172.500 175.025 -2.525 RESID 86 (V): CA 59.750 59.750 60.861 -1.111 RESID 86 (V): CB 35.160 35.160 34.246 0.914 RESID 86 (V): H 8.210 8.210 8.412 -0.202 RESID 87 (I): N 127.100 127.100 127.627 -0.527 RESID 87 (I): HA 4.210 4.210 4.457 -0.247 RESID 87 (I): C 173.600 173.600 174.128 -0.528 RESID 87 (I): CA 60.470 60.470 59.007 1.463 RESID 87 (I): CB 41.490 41.490 39.509 1.981 RESID 87 (I): H 9.190 9.190 8.750 0.440 RESID 88 (L): N 125.700 125.700 128.539 -2.839 RESID 88 (L): HA 5.040 5.040 4.735 0.305 RESID 88 (L): C 174.500 174.500 175.194 -0.694 RESID 88 (L): CA 52.940 52.940 54.088 -1.148 RESID 88 (L): CB 43.510 43.510 44.880 -1.370 RESID 88 (L): H 7.840 7.840 8.418 -0.578 RESID 89 (D): N 127.800 127.800 125.201 2.599 RESID 89 (D): HA 4.770 4.770 4.991 -0.221 RESID 89 (D): C 174.100 174.100 176.569 -2.469 RESID 89 (D): CA 52.620 52.620 52.323 0.297 RESID 89 (D): CB 44.070 44.070 44.492 -0.422 RESID 89 (D): H 8.280 8.280 8.706 -0.426 RESID 90 (E): N 122.400 122.400 123.157 -0.757 RESID 90 (E): HA 3.850 3.850 4.073 -0.223 RESID 90 (E): CA 58.830 58.830 59.620 -0.790 RESID 90 (E): CB 29.410 29.410 29.812 -0.402 RESID 90 (E): H 8.980 8.980 8.708 0.272 RESID 91 (N): HA 4.280 4.280 4.882 -0.602 RESID 91 (N): C 173.600 173.600 173.526 0.074 RESID 91 (N): CA 54.160 54.160 52.895 1.265 RESID 91 (N): CB 39.900 39.900 39.902 -0.002 RESID 92 (L): N 117.400 117.400 119.221 -1.821 RESID 92 (L): HA 5.030 5.030 4.717 0.313 RESID 92 (L): C 174.700 174.700 174.277 0.423 RESID 92 (L): CA 53.700 53.700 54.554 -0.854 RESID 92 (L): CB 47.250 47.250 46.967 0.283 RESID 92 (L): H 7.110 7.110 7.772 -0.662 RESID 93 (I): N 121.300 121.300 122.133 -0.833 RESID 93 (I): HA 4.450 4.450 4.551 -0.101 RESID 93 (I): C 174.000 174.000 174.523 -0.523 RESID 93 (I): CA 60.970 60.970 60.812 0.159 RESID 93 (I): CB 40.630 40.630 40.219 0.411 RESID 93 (I): H 8.450 8.450 8.545 -0.095 RESID 94 (V): N 128.000 128.000 127.758 0.242 RESID 94 (V): HA 4.840 4.840 5.018 -0.178 RESID 94 (V): C 174.000 174.000 174.729 -0.729 RESID 94 (V): CA 61.100 61.100 60.790 0.310 RESID 94 (V): CB 32.120 32.120 34.269 -2.149 RESID 94 (V): H 8.970 8.970 8.423 0.547 RESID 95 (V): N 127.700 127.700 126.772 0.928 RESID 95 (V): HA 4.670 4.670 4.607 0.063 RESID 95 (V): C 173.300 173.300 174.663 -1.363 RESID 95 (V): CA 60.840 60.840 60.982 -0.142 RESID 95 (V): CB 34.240 34.240 35.100 -0.860 RESID 95 (V): H 9.420 9.420 8.578 0.842 RESID 96 (I): N 126.000 126.000 127.207 -1.207 RESID 96 (I): HA 5.220 5.220 5.038 0.182 RESID 96 (I): C 177.100 177.100 175.712 1.388 RESID 96 (I): CA 59.570 59.570 59.732 -0.162 RESID 96 (I): CB 40.750 40.750 40.453 0.297 RESID 96 (I): H 8.460 8.460 8.762 -0.302 RESID 97 (T): N 118.100 118.100 118.019 0.081 RESID 97 (T): HA 5.250 5.250 4.901 0.349 RESID 97 (T): C 176.300 176.300 176.142 0.158 RESID 97 (T): CA 59.650 59.650 59.634 0.016 RESID 97 (T): CB 71.890 71.890 71.510 0.380 RESID 97 (T): H 9.050 9.050 8.369 0.681 RESID 98 (E): N 120.100 120.100 122.765 -2.665 RESID 98 (E): HA 4.120 4.120 3.971 0.149 RESID 98 (E): C 176.200 176.200 177.976 -1.776 RESID 98 (E): CA 57.890 57.890 59.927 -2.037 RESID 98 (E): CB 29.530 29.530 29.434 0.096 RESID 98 (E): H 9.220 9.220 8.258 0.962 RESID 99 (E): HA 4.150 4.150 4.299 -0.149 RESID 99 (E): C 174.200 174.200 175.954 -1.754 RESID 99 (E): CA 58.210 58.210 56.203 2.007 RESID 99 (E): CB 29.870 29.870 28.849 1.021 RESID 100 (N): N 113.200 113.200 114.684 -1.484 RESID 100 (N): HA 4.110 4.110 4.419 -0.309 RESID 100 (N): C 173.700 173.700 173.441 0.259 RESID 100 (N): CA 54.400 54.400 54.465 -0.065 RESID 100 (N): CB 35.860 35.860 36.320 -0.460 RESID 100 (N): H 8.020 8.020 8.081 -0.061 RESID 101 (E): N 115.500 115.500 118.199 -2.699 RESID 101 (E): HA 5.150 5.150 4.828 0.322 RESID 101 (E): C 174.900 174.900 174.374 0.526 RESID 101 (E): CA 55.050 55.050 55.131 -0.081 RESID 101 (E): CB 31.400 31.400 33.390 -1.990 RESID 101 (E): H 7.230 7.230 7.329 -0.099 RESID 102 (V): N 122.700 122.700 124.522 -1.822 RESID 102 (V): HA 4.920 4.920 4.472 0.448 RESID 102 (V): C 173.700 173.700 174.466 -0.766 RESID 102 (V): CA 60.920 60.920 61.476 -0.556 RESID 102 (V): CB 33.810 33.810 33.360 0.450 RESID 102 (V): H 8.710 8.710 8.698 0.012 RESID 103 (L): N 127.300 127.300 128.309 -1.009 RESID 103 (L): HA 4.300 4.300 4.713 -0.413 RESID 103 (L): C 174.500 174.500 175.297 -0.797 RESID 103 (L): CA 53.820 53.820 53.777 0.043 RESID 103 (L): H 9.140 9.140 8.382 0.758 RESID 104 (I): N 122.200 122.200 122.135 0.065 RESID 104 (I): HA 4.740 4.740 4.676 0.064 RESID 104 (I): C 173.600 173.600 174.530 -0.930 RESID 104 (I): CA 60.220 60.220 60.340 -0.120 RESID 104 (I): CB 39.150 39.150 39.550 -0.400 RESID 104 (I): H 8.470 8.470 8.233 0.237 RESID 105 (F): N 126.600 126.600 125.446 1.154 RESID 105 (F): HA 5.570 5.570 5.700 -0.130 RESID 105 (F): C 175.800 175.800 175.356 0.444 RESID 105 (F): CA 55.450 55.450 55.761 -0.311 RESID 105 (F): CB 43.670 43.670 42.341 1.329 RESID 105 (F): H 9.330 9.330 9.056 0.274 RESID 106 (N): N 116.000 116.000 118.598 -2.598 RESID 106 (N): HA 5.470 5.470 5.022 0.448 RESID 106 (N): C 176.700 176.700 177.165 -0.465 RESID 106 (N): CA 50.500 50.500 51.339 -0.839 RESID 106 (N): CB 38.600 38.600 39.443 -0.843 RESID 106 (N): H 7.710 7.710 8.245 -0.535 RESID 107 (Q): N 114.500 114.500 119.411 -4.911 RESID 107 (Q): HA 3.890 3.890 4.022 -0.132 RESID 107 (Q): C 173.700 173.700 175.902 -2.202 RESID 107 (Q): CA 57.510 57.510 59.128 -1.618 RESID 107 (Q): CB 27.090 27.090 28.423 -1.333 RESID 107 (Q): H 8.040 8.040 8.819 -0.779 RESID 108 (N): N 115.800 115.800 116.076 -0.276 RESID 108 (N): HA 4.670 4.670 4.641 0.029 RESID 108 (N): C 173.600 173.600 175.051 -1.451 RESID 108 (N): CA 52.090 52.090 52.605 -0.515 RESID 108 (N): CB 38.860 38.860 38.164 0.696 RESID 108 (N): H 7.440 7.440 8.090 -0.650 RESID 109 (L): N 115.200 115.200 118.981 -3.781 RESID 109 (L): HA 3.530 3.530 3.818 -0.288 RESID 109 (L): C 174.700 174.700 175.470 -0.770 RESID 109 (L): CA 55.770 55.770 56.158 -0.388 RESID 109 (L): CB 38.700 38.700 40.549 -1.849 RESID 109 (L): H 8.220 8.220 7.689 0.531 RESID 110 (E): N 117.600 117.600 118.204 -0.604 RESID 110 (E): HA 4.420 4.420 4.649 -0.229 RESID 110 (E): C 175.800 175.800 175.206 0.594 RESID 110 (E): CA 55.180 55.180 54.686 0.494 RESID 110 (E): CB 28.820 28.820 32.659 -3.839 RESID 110 (E): H 7.550 7.550 8.117 -0.567 RESID 111 (E): N 125.900 125.900 122.353 3.547 RESID 111 (E): HA 3.830 3.830 4.181 -0.351 RESID 111 (E): C 175.400 175.400 176.031 -0.631 RESID 111 (E): CA 56.640 56.640 57.190 -0.550 RESID 111 (E): CB 30.620 30.620 29.832 0.788 RESID 111 (E): H 8.350 8.350 8.827 -0.477 RESID 112 (L): N 128.000 128.000 128.512 -0.512 RESID 112 (L): HA 4.270 4.270 4.488 -0.218 RESID 112 (L): C 176.100 176.100 176.444 -0.344 RESID 112 (L): CA 55.030 55.030 55.314 -0.284 RESID 112 (L): CB 42.770 42.770 44.242 -1.472 RESID 112 (L): H 9.110 9.110 8.310 0.800 RESID 113 (Y): N 116.300 116.300 119.345 -3.045 RESID 113 (Y): HA 4.330 4.330 4.655 -0.325 RESID 113 (Y): C 171.700 171.700 172.995 -1.295 RESID 113 (Y): CA 57.960 57.960 57.488 0.472 RESID 113 (Y): CB 41.720 41.720 42.226 -0.506 RESID 113 (Y): H 7.250 7.250 7.494 -0.244 RESID 114 (R): N 126.200 126.200 126.869 -0.669 RESID 114 (R): HA 5.020 5.020 4.918 0.102 RESID 114 (R): C 173.500 173.500 174.324 -0.824 RESID 114 (R): CA 54.620 54.620 54.896 -0.276 RESID 114 (R): CB 33.450 33.450 32.487 0.963 RESID 114 (R): H 6.560 6.560 7.983 -1.423 RESID 115 (G): N 111.300 111.300 112.833 -1.533 RESID 115 (G): C 178.100 178.100 171.280 6.820 RESID 115 (G): CA 44.410 44.410 44.565 -0.155 RESID 115 (G): H 8.320 8.320 8.229 0.091 RESID 116 (K): HA 4.770 4.770 4.554 0.216 RESID 116 (K): C 174.400 174.400 174.733 -0.333 RESID 116 (K): CA 55.190 55.190 55.175 0.015 RESID 116 (K): CB 34.340 34.340 35.036 -0.696 RESID 117 (F): N 125.800 125.800 123.516 2.284 RESID 117 (F): HA 4.550 4.550 4.850 -0.300 RESID 117 (F): C 174.000 174.000 176.374 -2.374 RESID 117 (F): CA 56.850 56.850 57.004 -0.154 RESID 117 (F): CB 41.160 41.160 40.828 0.332 RESID 117 (F): H 8.090 8.090 8.486 -0.396 RESID 119 (N): HA 4.660 4.660 4.889 -0.229 RESID 119 (N): C 173.500 173.500 174.276 -0.776 RESID 119 (N): CA 52.480 52.480 52.540 -0.060 RESID 119 (N): CB 38.190 38.190 38.397 -0.207 RESID 120 (L): N 120.200 120.200 121.392 -1.192 RESID 120 (L): HA 3.830 3.830 4.018 -0.188 RESID 120 (L): C 175.000 175.000 175.836 -0.836 RESID 120 (L): CA 56.270 56.270 56.459 -0.189 RESID 120 (L): CB 42.770 42.770 42.148 0.622 RESID 120 (L): H 6.900 6.900 7.578 -0.678 RESID 121 (N): N 124.200 124.200 125.381 -1.181 RESID 121 (N): HA 4.890 4.890 4.859 0.031 RESID 121 (N): C 174.300 174.300 174.974 -0.674 RESID 121 (N): CA 53.880 53.880 54.271 -0.391 RESID 121 (N): CB 40.440 40.440 40.948 -0.508 RESID 121 (N): H 8.900 8.900 8.626 0.274 RESID 122 (K): N 115.100 115.100 117.810 -2.710 RESID 122 (K): HA 4.470 4.470 4.648 -0.178 RESID 122 (K): C 172.500 172.500 174.157 -1.657 RESID 122 (K): CA 55.700 55.700 55.956 -0.256 RESID 122 (K): CB 35.660 35.660 35.685 -0.025 RESID 122 (K): H 7.410 7.410 7.753 -0.343 RESID 123 (V): N 121.500 121.500 120.554 0.946 RESID 123 (V): HA 4.820 4.820 4.502 0.318 RESID 123 (V): C 173.400 173.400 175.167 -1.767 RESID 123 (V): CA 60.690 60.690 61.380 -0.690 RESID 123 (V): CB 34.150 34.150 34.213 -0.063 RESID 123 (V): H 7.730 7.730 8.429 -0.699 RESID 124 (L): N 126.600 126.600 129.194 -2.594 RESID 124 (L): HA 4.720 4.720 4.817 -0.097 RESID 124 (L): C 174.200 174.200 175.347 -1.147 RESID 124 (L): CA 53.380 53.380 54.133 -0.753 RESID 124 (L): CB 45.110 45.110 44.242 0.869 RESID 124 (L): H 9.060 9.060 8.656 0.404 RESID 125 (V): N 120.300 120.300 121.877 -1.577 RESID 125 (V): HA 4.670 4.670 4.511 0.159 RESID 125 (V): C 174.700 174.700 175.028 -0.328 RESID 125 (V): CA 60.290 60.290 61.562 -1.272 RESID 125 (V): CB 34.250 34.250 33.843 0.407 RESID 125 (V): H 8.030 8.030 8.470 -0.440 RESID 126 (R): N 127.100 127.100 127.651 -0.551 RESID 126 (R): HA 4.470 4.470 4.694 -0.224 RESID 126 (R): C 174.400 174.400 175.263 -0.863 RESID 126 (R): CA 55.830 55.830 55.112 0.718 RESID 126 (R): CB 31.300 31.300 33.269 -1.968 RESID 126 (R): H 8.630 8.630 8.435 0.195 RESID 127 (N): HA 4.290 4.290 4.279 0.011 RESID 127 (N): C 172.600 172.600 174.824 -2.224 RESID 127 (N): CA 56.060 56.060 56.358 -0.298 RESID 127 (N): CB 36.950 36.950 37.548 -0.598 RESID 128 (D): N 117.600 117.600 120.155 -2.555 RESID 128 (D): HA 4.450 4.450 4.662 -0.212 RESID 128 (D): C 174.000 174.000 175.431 -1.431 RESID 128 (D): CA 53.520 53.520 53.987 -0.467 RESID 128 (D): CB 39.810 39.810 41.661 -1.851 RESID 128 (D): H 8.560 8.560 8.313 0.247 RESID 129 (L): N 121.500 121.500 120.994 0.506 RESID 129 (L): HA 5.070 5.070 4.628 0.442 RESID 129 (L): C 174.800 174.800 175.000 -0.200 RESID 129 (L): CA 53.800 53.800 54.382 -0.582 RESID 129 (L): CB 45.120 45.120 44.323 0.797 RESID 129 (L): H 7.730 7.730 8.014 -0.284 RESID 130 (V): N 120.600 120.600 121.941 -1.341 RESID 130 (V): HA 4.710 4.710 4.564 0.146 RESID 130 (V): C 173.500 173.500 174.493 -0.993 RESID 130 (V): CA 60.520 60.520 60.579 -0.059 RESID 130 (V): CB 33.750 33.750 33.845 -0.095 RESID 130 (V): H 8.410 8.410 8.049 0.361 RESID 131 (V): HA 4.600 4.600 4.823 -0.223 RESID 131 (V): CA 60.590 60.590 60.588 0.002 RESID 131 (V): CB 33.860 33.860 35.562 -1.702 RESID 132 (I): HA 4.300 4.300 4.318 -0.018 RESID 132 (I): C 174.900 174.900 174.389 0.511 RESID 132 (I): CA 60.480 60.480 60.347 0.133 RESID 132 (I): CB 40.050 40.050 40.281 -0.231 RESID 133 (I): N 126.200 126.200 127.227 -1.027 RESID 133 (I): HA 4.670 4.670 4.456 0.214 RESID 133 (I): C 174.200 174.200 174.205 -0.005 RESID 133 (I): CA 59.930 59.930 58.547 1.383 RESID 133 (I): CB 39.120 39.120 37.723 1.397 RESID 133 (I): H 8.490 8.490 8.509 -0.019 RESID 134 (D): N 130.100 130.100 125.833 4.267 RESID 134 (D): HA 4.950 4.950 5.232 -0.282 RESID 134 (D): C 174.600 174.600 176.720 -2.120 RESID 134 (D): CA 52.390 52.390 51.952 0.438 RESID 134 (D): CB 43.370 43.370 44.060 -0.690 RESID 134 (D): H 8.360 8.360 8.277 0.083 RESID 135 (E): N 118.000 118.000 121.197 -3.197 RESID 135 (E): HA 4.210 4.210 3.934 0.276 RESID 135 (E): C 176.200 176.200 177.390 -1.190 RESID 135 (E): CA 58.750 58.750 59.257 -0.507 RESID 135 (E): CB 30.290 30.290 29.685 0.605 RESID 135 (E): H 7.840 7.840 8.348 -0.508 RESID 136 (Q): N 115.200 115.200 115.084 0.116 RESID 136 (Q): HA 4.870 4.870 4.330 0.540 RESID 136 (Q): C 174.900 174.900 175.578 -0.678 RESID 136 (Q): CA 55.500 55.500 56.485 -0.985 RESID 136 (Q): CB 30.930 30.930 30.249 0.681 RESID 136 (Q): H 8.860 8.860 8.039 0.821 RESID 137 (K): N 118.100 118.100 117.167 0.933 RESID 137 (K): HA 4.910 4.910 4.539 0.371 RESID 137 (K): C 172.400 172.400 174.020 -1.620 RESID 137 (K): CA 55.900 55.900 54.744 1.156 RESID 137 (K): CB 35.540 35.540 35.937 -0.397 RESID 137 (K): H 8.260 8.260 8.033 0.227 RESID 138 (L): N 123.500 123.500 123.798 -0.298 RESID 138 (L): HA 4.860 4.860 4.899 -0.039 RESID 138 (L): C 174.400 174.400 176.135 -1.735 RESID 138 (L): CA 53.510 53.510 53.598 -0.088 RESID 138 (L): CB 44.960 44.960 44.319 0.640 RESID 138 (L): H 8.410 8.410 8.560 -0.150 RESID 139 (T): N 123.600 123.600 123.263 0.337 RESID 139 (T): HA 4.830 4.830 4.573 0.257 RESID 139 (T): C 171.400 171.400 172.581 -1.181 RESID 139 (T): CA 62.240 62.240 61.795 0.445 RESID 139 (T): CB 70.120 70.120 69.959 0.161 RESID 139 (T): H 8.820 8.820 8.303 0.517 RESID 140 (L): N 130.500 130.500 129.257 1.243 RESID 140 (L): HA 5.030 5.030 4.581 0.449 RESID 140 (L): C 173.700 173.700 175.143 -1.443 RESID 140 (L): CA 53.380 53.380 54.344 -0.964 RESID 140 (L): CB 44.890 44.890 43.889 1.001 RESID 140 (L): H 9.250 9.250 8.626 0.624 RESID 141 (I): N 127.300 127.300 128.647 -1.347 RESID 141 (I): HA 4.660 4.660 4.325 0.335 RESID 141 (I): C 174.200 174.200 174.447 -0.247 RESID 141 (I): CA 59.510 59.510 60.521 -1.011 RESID 141 (I): CB 38.850 38.850 39.764 -0.914 RESID 141 (I): H 9.140 9.140 8.592 0.548 RESID 142 (R): N 126.500 126.500 127.413 -0.913 RESID 142 (R): HA 4.880 4.880 4.578 0.302 RESID 142 (R): C 175.100 175.100 175.783 -0.683 RESID 142 (R): CA 54.540 54.540 55.408 -0.868 RESID 142 (R): CB 31.500 31.500 31.906 -0.406 RESID 142 (R): H 8.550 8.550 8.707 -0.157 N HA C CA CB H RESID -1 (V): -2.309 -0.175 0.154 -0.212 -0.058 -0.334 RESID 0 (I): -1.446 -0.416 0.374 0.192 -0.941 -0.167 RESID 1 (M): 0.044 -0.302 -0.565 -0.356 -0.849 -0.108 RESID 2 (S): -2.311 -0.137 0.675 0.027 -0.975 -0.539 RESID 3 (E): 0.361 -0.143 -1.192 -0.249 -0.642 0.704 RESID 4 (L): 0.890 -0.186 -0.419 -0.636 0.311 0.339 RESID 5 (K): -1.387 0.409 0.306 -0.261 0.017 0.439 RESID 6 (L): -1.618 0.274 -0.666 -0.539 1.741 0.550 RESID 7 (K): 0.288 0.373 ----- -0.365 0.705 0.669 RESID 8 (P): ----- -1.053 ----- -0.144 -2.606 ----- RESID 9 (L): 1.230 -0.197 ----- 0.519 -1.163 0.339 RESID 10 (P): ----- 0.069 ----- 0.920 -0.841 ----- RESID 11 (K): -2.919 -0.285 -0.337 0.297 -1.044 -0.204 RESID 12 (V): -1.755 0.003 -0.819 -1.115 -0.562 -0.627 RESID 13 (E): 0.520 -0.142 0.129 -0.408 -0.197 -0.223 RESID 14 (L): -1.958 -0.072 ----- -0.222 -0.160 0.175 RESID 15 (P): ----- 0.158 ----- -0.604 -0.292 ----- RESID 16 (P): ----- 0.156 ----- -0.529 -0.029 ----- RESID 17 (D): 0.239 -0.117 0.136 0.036 0.225 -0.171 RESID 18 (F): -2.150 0.041 0.144 -0.908 -0.057 0.232 RESID 19 (V): -1.900 -0.191 -1.224 -0.623 -0.194 -0.136 RESID 20 (D): -0.562 -0.019 -0.601 -0.575 0.233 -0.058 RESID 21 (V): -0.455 -0.040 0.138 -0.528 -0.174 -0.094 RESID 22 (I): -0.730 -0.327 -1.339 1.514 1.296 0.109 RESID 23 (R): -2.074 -0.553 -0.845 0.606 -0.053 0.181 RESID 24 (I): -2.346 0.024 0.853 -0.392 0.223 -0.298 RESID 25 (K): 0.938 0.053 0.373 -1.301 -0.889 0.307 RESID 26 (L): -1.090 0.015 -1.139 -1.546 0.388 -0.017 RESID 27 (Q): 1.792 -0.355 0.312 1.000 -0.447 -0.388 RESID 28 (G): -0.084 ----- -0.294 0.370 ----- 0.287 RESID 29 (K): -0.265 -0.209 -0.077 0.381 -1.154 0.564 RESID 30 (T): 1.264 0.303 0.545 0.532 -0.616 0.126 RESID 31 (V): 2.135 -0.043 -0.436 -0.373 0.728 0.256 RESID 32 (R): -1.507 -0.122 0.517 -0.796 -0.654 -0.481 RESID 33 (T): -0.313 -0.500 -0.511 0.681 0.829 -0.158 RESID 34 (G): 1.621 ----- -0.020 0.112 ----- 0.591 RESID 35 (D): -1.228 -0.212 -0.526 0.446 -0.214 0.216 RESID 36 (V): -1.290 0.188 0.420 0.341 -0.934 -0.082 RESID 37 (I): -3.420 0.102 -0.484 -1.508 0.268 0.439 RESID 38 (G): -0.507 ----- -0.675 0.259 ----- 0.235 RESID 39 (I): -0.552 -0.122 -0.721 -0.882 -0.815 0.741 RESID 40 (S): -0.587 -0.063 -0.018 -0.084 -0.761 -0.100 RESID 41 (I): 0.772 -0.147 -0.628 0.550 0.812 0.359 RESID 42 (L): -1.308 -0.077 0.345 0.188 -1.005 0.356 RESID 43 (G): -0.893 ----- 0.328 0.501 ----- -0.079 RESID 44 (K): 0.720 -0.020 -0.096 -1.225 -0.639 0.078 RESID 45 (E): -3.156 -0.214 0.427 0.359 -0.502 -0.194 RESID 46 (V): 2.133 -0.194 1.191 1.528 -0.721 0.446 RESID 47 (K): -3.514 0.485 -0.013 -0.059 1.145 -0.448 RESID 48 (F): -5.517 -0.179 -0.980 -0.020 1.657 0.596 RESID 49 (K): -1.272 0.039 0.594 -0.773 -0.718 0.579 RESID 50 (V): 0.091 0.150 -1.043 -1.359 -1.113 1.141 RESID 51 (V): 3.836 -0.246 0.390 -0.166 -0.117 0.137 RESID 52 (Q): -1.520 -0.246 -1.117 1.326 -0.134 0.009 RESID 53 (A): 3.073 -0.035 -0.611 0.306 -1.941 -0.235 RESID 54 (Y): 0.175 -0.465 ----- -1.298 -0.944 0.277 RESID 55 (P): ----- -0.136 ----- 1.294 1.159 ----- RESID 56 (S): -7.414 -0.011 ----- -1.928 1.032 -0.672 RESID 57 (P): ----- 0.450 ----- 0.214 2.510 ----- RESID 58 (L): -2.608 -0.263 -0.779 -0.040 -1.195 0.575 RESID 59 (R): -0.597 0.353 -0.017 -0.923 -1.152 -0.439 RESID 60 (V): -0.047 -0.644 0.795 2.191 -2.153 0.266 RESID 61 (E): 0.825 0.245 0.451 -0.325 -0.644 0.811 RESID 62 (D): -0.589 -0.129 0.364 0.684 -0.171 -0.113 RESID 63 (R): -4.911 -0.030 -0.417 -1.515 -0.371 -0.418 RESID 64 (T): 4.505 -0.374 -0.513 0.715 -0.102 0.135 RESID 65 (K): 3.946 -0.162 -0.736 0.215 -0.239 0.224 RESID 66 (I): 1.826 0.039 -1.364 -0.322 -1.592 -0.167 RESID 67 (T): 0.745 -0.241 0.184 -0.457 0.479 0.465 RESID 68 (L): -1.312 0.212 0.542 -0.720 -0.946 0.226 RESID 69 (V): -3.905 -0.041 ----- -0.213 -0.306 0.256 RESID 70 (T): -8.392 -0.098 ----- -1.009 0.815 -0.077 RESID 72 (P): ----- -0.623 ----- 1.020 1.660 ----- RESID 73 (V): 3.404 0.156 -0.130 -0.296 -0.809 0.046 RESID 74 (D): 3.003 0.078 -1.269 -0.143 1.464 -0.090 RESID 75 (V): -2.051 0.369 -0.540 -0.341 0.000 -0.590 RESID 76 (L): 2.575 0.098 -1.825 -0.809 0.638 0.787 RESID 77 (E): -3.547 0.795 -0.149 -1.753 2.270 -0.509 RESID 78 (A): -0.565 0.108 -1.124 -0.707 0.456 0.543 RESID 79 (K): ----- 0.146 -0.978 -0.231 -1.781 ----- RESID 80 (I): 2.931 -0.194 -2.096 -0.363 2.206 -1.078 RESID 81 (K): ----- -0.210 ----- 0.042 -0.784 ----- RESID 82 (G): -0.432 ----- 0.480 2.310 ----- -0.517 RESID 83 (I): 2.293 -0.519 -1.298 2.545 -0.522 0.371 RESID 84 (K): 0.589 0.121 -1.372 -0.773 0.224 0.399 RESID 85 (D): 0.548 -0.087 -0.489 -0.965 -0.725 0.104 RESID 86 (V): -2.457 0.606 -2.525 -1.111 0.914 -0.202 RESID 87 (I): -0.527 -0.247 -0.528 1.463 1.981 0.440 RESID 88 (L): -2.839 0.305 -0.694 -1.148 -1.370 -0.578 RESID 89 (D): 2.599 -0.221 -2.469 0.297 -0.422 -0.426 RESID 90 (E): -0.757 -0.223 ----- -0.790 -0.402 0.272 RESID 91 (N): ----- -0.602 0.074 1.265 -0.002 ----- RESID 92 (L): -1.821 0.313 0.423 -0.854 0.283 -0.662 RESID 93 (I): -0.833 -0.101 -0.523 0.159 0.411 -0.095 RESID 94 (V): 0.242 -0.178 -0.729 0.310 -2.149 0.547 RESID 95 (V): 0.928 0.063 -1.363 -0.142 -0.860 0.842 RESID 96 (I): -1.207 0.182 1.388 -0.162 0.297 -0.302 RESID 97 (T): 0.081 0.349 0.158 0.016 0.380 0.681 RESID 98 (E): -2.665 0.149 -1.776 -2.037 0.096 0.962 RESID 99 (E): ----- -0.149 -1.754 2.007 1.021 ----- RESID 100 (N): -1.484 -0.309 0.259 -0.065 -0.460 -0.061 RESID 101 (E): -2.699 0.322 0.526 -0.081 -1.990 -0.099 RESID 102 (V): -1.822 0.448 -0.766 -0.556 0.450 0.012 RESID 103 (L): -1.009 -0.413 -0.797 0.043 ----- 0.758 RESID 104 (I): 0.065 0.064 -0.930 -0.120 -0.400 0.237 RESID 105 (F): 1.154 -0.130 0.444 -0.311 1.329 0.274 RESID 106 (N): -2.598 0.448 -0.465 -0.839 -0.843 -0.535 RESID 107 (Q): -4.911 -0.132 -2.202 -1.618 -1.333 -0.779 RESID 108 (N): -0.276 0.029 -1.451 -0.515 0.696 -0.650 RESID 109 (L): -3.781 -0.288 -0.770 -0.388 -1.849 0.531 RESID 110 (E): -0.604 -0.229 0.594 0.494 -3.839 -0.567 RESID 111 (E): 3.547 -0.351 -0.631 -0.550 0.788 -0.477 RESID 112 (L): -0.512 -0.218 -0.344 -0.284 -1.472 0.800 RESID 113 (Y): -3.045 -0.325 -1.295 0.472 -0.506 -0.244 RESID 114 (R): -0.669 0.102 -0.824 -0.276 0.963 -1.423 RESID 115 (G): -1.533 ----- 6.820 -0.155 ----- 0.091 RESID 116 (K): ----- 0.216 -0.333 0.015 -0.696 ----- RESID 117 (F): 2.284 -0.300 -2.374 -0.154 0.332 -0.396 RESID 119 (N): ----- -0.229 -0.776 -0.060 -0.207 ----- RESID 120 (L): -1.192 -0.188 -0.836 -0.189 0.622 -0.678 RESID 121 (N): -1.181 0.031 -0.674 -0.391 -0.508 0.274 RESID 122 (K): -2.710 -0.178 -1.657 -0.256 -0.025 -0.343 RESID 123 (V): 0.946 0.318 -1.767 -0.690 -0.063 -0.699 RESID 124 (L): -2.594 -0.097 -1.147 -0.753 0.869 0.404 RESID 125 (V): -1.577 0.159 -0.328 -1.272 0.407 -0.440 RESID 126 (R): -0.551 -0.224 -0.863 0.718 -1.968 0.195 RESID 127 (N): ----- 0.011 -2.224 -0.298 -0.598 ----- RESID 128 (D): -2.555 -0.212 -1.431 -0.467 -1.851 0.247 RESID 129 (L): 0.506 0.442 -0.200 -0.582 0.797 -0.284 RESID 130 (V): -1.341 0.146 -0.993 -0.059 -0.095 0.361 RESID 131 (V): ----- -0.223 ----- 0.002 -1.702 ----- RESID 132 (I): ----- -0.018 0.511 0.133 -0.231 ----- RESID 133 (I): -1.027 0.214 -0.005 1.383 1.397 -0.019 RESID 134 (D): 4.267 -0.282 -2.120 0.438 -0.690 0.083 RESID 135 (E): -3.197 0.276 -1.190 -0.507 0.605 -0.508 RESID 136 (Q): 0.116 0.540 -0.678 -0.985 0.681 0.821 RESID 137 (K): 0.933 0.371 -1.620 1.156 -0.397 0.227 RESID 138 (L): -0.298 -0.039 -1.735 -0.088 0.640 -0.150 RESID 139 (T): 0.337 0.257 -1.181 0.445 0.161 0.517 RESID 140 (L): 1.243 0.449 -1.443 -0.964 1.001 0.624 RESID 141 (I): -1.347 0.335 -0.247 -1.011 -0.914 0.548 RESID 142 (R): -0.913 0.302 -0.683 -0.868 -0.406 -0.157 DATA CS_STAT_INFO N RMS: 2.248 ppm Count: 127 Average Difference: 0.644 +/- 2.162 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 150 Average Difference: 0.025 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 1.148 ppm Count: 125 Average Difference: 0.476 +/- 1.049 ppm DATA CS_STAT_INFO CA RMS: 0.831 ppm Count: 143 Average Difference: 0.139 +/- 0.822 ppm DATA CS_STAT_INFO CB RMS: 1.038 ppm Count: 135 Average Difference: 0.180 +/- 1.026 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 127 Average Difference: -0.056 +/- 0.459 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID -2 (G): N 110.000 110.000 112.030 -2.030 RESID -2 (G): CA 45.150 45.150 44.639 0.511 RESID -2 (G): H 8.390 8.390 8.147 0.243 RESID -1 (V): N 119.730 119.730 122.420 -2.690 RESID -1 (V): HA 4.040 4.040 4.244 -0.204 RESID -1 (V): C 175.880 175.880 175.823 0.057 RESID -1 (V): CA 62.110 62.110 62.218 -0.108 RESID -1 (V): CB 32.760 32.760 32.874 -0.114 RESID -1 (V): H 7.870 7.870 8.203 -0.333 RESID 0 (I): N 125.570 125.570 127.069 -1.499 RESID 0 (I): HA 4.090 4.090 4.551 -0.461 RESID 0 (I): C 175.850 175.850 175.088 0.762 RESID 0 (I): CA 60.800 60.800 60.863 -0.063 RESID 0 (I): CB 38.470 38.470 39.431 -0.961 RESID 0 (I): H 8.230 8.230 8.295 -0.065 RESID 1 (M): N 125.930 125.930 123.535 2.395 RESID 1 (M): HA 4.540 4.540 4.830 -0.290 RESID 1 (M): C 174.830 174.830 174.688 0.142 RESID 1 (M): CA 54.790 54.790 54.682 0.108 RESID 1 (M): CB 32.640 32.640 35.416 -2.776 RESID 1 (M): H 8.370 8.370 8.285 0.085 RESID 2 (S): N 116.400 116.400 116.617 -0.217 RESID 2 (S): HA 5.030 5.030 5.025 0.005 RESID 2 (S): C 174.330 174.330 173.421 0.909 RESID 2 (S): CA 57.320 57.320 57.388 -0.068 RESID 2 (S): CB 64.790 64.790 66.932 -2.142 RESID 2 (S): H 7.990 7.990 8.364 -0.374 RESID 3 (E): N 123.670 123.670 120.535 3.135 RESID 3 (E): HA 5.250 5.250 5.398 -0.148 RESID 3 (E): C 172.980 172.980 174.395 -1.415 RESID 3 (E): CA 55.390 55.390 55.940 -0.550 RESID 3 (E): CB 33.910 33.910 33.915 -0.005 RESID 3 (E): H 9.430 9.430 8.552 0.878 RESID 4 (L): N 125.350 125.350 124.642 0.708 RESID 4 (L): HA 4.870 4.870 5.081 -0.211 RESID 4 (L): C 174.000 174.000 174.735 -0.735 RESID 4 (L): CA 53.020 53.020 54.114 -1.094 RESID 4 (L): CB 46.040 46.040 46.107 -0.067 RESID 4 (L): H 8.930 8.930 8.614 0.316 RESID 5 (K): N 124.640 124.640 126.208 -1.568 RESID 5 (K): HA 5.360 5.360 4.982 0.378 RESID 5 (K): C 175.660 175.660 175.226 0.434 RESID 5 (K): CA 54.940 54.940 55.021 -0.081 RESID 5 (K): CB 34.280 34.280 34.315 -0.035 RESID 5 (K): H 8.840 8.840 8.337 0.503 RESID 6 (L): N 123.460 123.460 124.993 -1.533 RESID 6 (L): HA 5.430 5.430 5.086 0.344 RESID 6 (L): C 174.630 174.630 175.239 -0.609 RESID 6 (L): CA 52.900 52.900 53.401 -0.501 RESID 6 (L): CB 46.910 46.910 45.026 1.884 RESID 6 (L): H 8.820 8.820 8.285 0.535 RESID 7 (K): N 122.230 122.230 122.487 -0.257 RESID 7 (K): HA 5.490 5.490 4.983 0.507 RESID 7 (K): CA 52.270 52.270 52.556 -0.286 RESID 7 (K): CB 37.500 37.500 36.598 0.902 RESID 7 (K): H 9.110 9.110 8.465 0.645 RESID 8 (P): HA 4.100 4.100 5.023 -0.923 RESID 8 (P): CA 62.440 62.440 62.694 -0.254 RESID 8 (P): CB 30.640 30.640 32.812 -2.171 RESID 9 (L): N 123.250 123.250 123.656 -0.406 RESID 9 (L): HA 4.320 4.320 4.386 -0.066 RESID 9 (L): CA 57.680 57.680 56.684 0.995 RESID 9 (L): CB 38.760 38.760 39.991 -1.231 RESID 9 (L): H 8.490 8.490 8.149 0.341 RESID 10 (P): HA 4.530 4.530 4.471 0.059 RESID 10 (P): CA 62.880 62.880 62.116 0.764 RESID 10 (P): CB 31.420 31.420 32.144 -0.724 RESID 11 (K): N 119.160 119.160 121.892 -2.732 RESID 11 (K): HA 4.110 4.110 4.269 -0.159 RESID 11 (K): C 175.680 175.680 175.683 -0.003 RESID 11 (K): CA 56.210 56.210 56.228 -0.018 RESID 11 (K): CB 30.660 30.660 31.959 -1.299 RESID 11 (K): H 8.180 8.180 8.394 -0.214 RESID 12 (V): N 121.820 121.820 123.785 -1.965 RESID 12 (V): HA 4.280 4.280 4.294 -0.014 RESID 12 (V): C 173.690 173.690 174.720 -1.030 RESID 12 (V): CA 59.830 59.830 60.890 -1.060 RESID 12 (V): CB 34.550 34.550 35.520 -0.970 RESID 12 (V): H 7.530 7.530 7.895 -0.365 RESID 13 (E): N 125.610 125.610 124.452 1.158 RESID 13 (E): HA 4.330 4.330 4.494 -0.164 RESID 13 (E): C 175.390 175.390 175.456 -0.066 RESID 13 (E): CA 55.220 55.220 55.923 -0.703 RESID 13 (E): CB 29.970 29.970 30.359 -0.389 RESID 13 (E): H 8.270 8.270 8.509 -0.239 RESID 14 (L): N 125.880 125.880 126.253 -0.373 RESID 14 (L): HA 4.520 4.520 4.523 -0.003 RESID 14 (L): CA 51.660 51.660 51.980 -0.320 RESID 14 (L): CB 41.750 41.750 41.797 -0.047 RESID 14 (L): H 8.480 8.480 8.305 0.175 RESID 15 (P): HA 4.760 4.760 4.621 0.139 RESID 15 (P): CA 61.330 61.330 61.941 -0.611 RESID 15 (P): CB 31.060 31.060 31.320 -0.260 RESID 16 (P): HA 4.390 4.390 4.228 0.162 RESID 16 (P): CA 64.550 64.550 65.154 -0.604 RESID 16 (P): CB 31.770 31.770 31.818 -0.048 RESID 17 (D): N 115.820 115.820 115.327 0.493 RESID 17 (D): HA 4.620 4.620 4.700 -0.080 RESID 17 (D): C 177.100 177.100 176.907 0.193 RESID 17 (D): CA 53.890 53.890 53.906 -0.015 RESID 17 (D): CB 39.120 39.120 38.827 0.293 RESID 17 (D): H 8.560 8.560 8.731 -0.171 RESID 18 (F): N 119.610 119.610 122.327 -2.717 RESID 18 (F): HA 4.180 4.180 4.159 0.021 RESID 18 (F): C 176.740 176.740 176.771 -0.031 RESID 18 (F): CA 61.020 61.020 61.705 -0.685 RESID 18 (F): CB 39.230 39.230 39.366 -0.136 RESID 18 (F): H 7.940 7.940 7.784 0.156 RESID 19 (V): N 116.370 116.370 119.001 -2.631 RESID 19 (V): HA 3.350 3.350 3.637 -0.287 RESID 19 (V): C 176.400 176.400 177.250 -0.850 RESID 19 (V): CA 66.510 66.510 66.115 0.395 RESID 19 (V): CB 31.020 31.020 31.195 -0.175 RESID 19 (V): H 8.010 8.010 8.276 -0.266 RESID 20 (D): N 119.190 119.190 119.542 -0.352 RESID 20 (D): HA 4.310 4.310 4.327 -0.017 RESID 20 (D): C 178.360 178.360 179.143 -0.783 RESID 20 (D): CA 57.110 57.110 57.885 -0.775 RESID 20 (D): CB 40.450 40.450 40.268 0.182 RESID 20 (D): H 7.420 7.420 7.529 -0.109 RESID 21 (V): N 119.830 119.830 120.283 -0.453 RESID 21 (V): HA 3.510 3.510 3.568 -0.058 RESID 21 (V): C 178.100 178.100 178.031 0.069 RESID 21 (V): CA 65.570 65.570 66.159 -0.589 RESID 21 (V): CB 31.410 31.410 31.631 -0.221 RESID 21 (V): H 7.190 7.190 7.374 -0.184 RESID 22 (I): N 118.490 118.490 119.104 -0.614 RESID 22 (I): HA 3.170 3.170 3.542 -0.372 RESID 22 (I): C 176.660 176.660 177.994 -1.334 RESID 22 (I): CA 65.220 65.220 63.515 1.705 RESID 22 (I): CB 37.500 37.500 36.200 1.300 RESID 22 (I): H 7.660 7.660 7.630 0.030 RESID 23 (R): N 118.260 118.260 120.558 -2.298 RESID 23 (R): HA 3.380 3.380 3.938 -0.558 RESID 23 (R): C 178.060 178.060 178.854 -0.794 RESID 23 (R): CA 60.570 60.570 60.001 0.569 RESID 23 (R): CB 30.070 30.070 30.090 -0.020 RESID 23 (R): H 7.830 7.830 7.847 -0.017 RESID 24 (I): N 116.750 116.750 119.063 -2.313 RESID 24 (I): HA 3.720 3.720 3.783 -0.063 RESID 24 (I): C 179.090 179.090 178.101 0.989 RESID 24 (I): CA 64.060 64.060 64.503 -0.443 RESID 24 (I): CB 38.030 38.030 37.833 0.197 RESID 24 (I): H 7.350 7.350 7.661 -0.311 RESID 25 (K): N 118.700 118.700 118.437 0.263 RESID 25 (K): HA 4.090 4.090 3.957 0.133 RESID 25 (K): C 178.560 178.560 178.702 -0.142 RESID 25 (K): CA 57.650 57.650 59.502 -1.851 RESID 25 (K): CB 32.090 32.090 32.782 -0.692 RESID 25 (K): H 7.880 7.880 7.529 0.351 RESID 26 (L): N 116.380 116.380 118.180 -1.800 RESID 26 (L): HA 4.230 4.230 4.100 0.130 RESID 26 (L): C 175.880 175.880 177.075 -1.195 RESID 26 (L): CA 54.090 54.090 55.898 -1.808 RESID 26 (L): CB 43.310 43.310 42.487 0.823 RESID 26 (L): H 7.860 7.860 7.863 -0.003 RESID 27 (Q): N 119.210 119.210 117.249 1.961 RESID 27 (Q): HA 3.530 3.530 3.871 -0.341 RESID 27 (Q): C 177.480 177.480 177.178 0.302 RESID 27 (Q): CA 58.370 58.370 57.274 1.096 RESID 27 (Q): CB 28.300 28.300 28.689 -0.389 RESID 27 (Q): H 7.190 7.190 7.681 -0.491 RESID 28 (G): N 113.490 113.490 112.474 1.016 RESID 28 (G): C 174.070 174.070 174.415 -0.345 RESID 28 (G): CA 45.280 45.280 44.949 0.331 RESID 28 (G): H 8.940 8.940 8.651 0.289 RESID 29 (K): N 122.060 122.060 122.540 -0.480 RESID 29 (K): HA 4.400 4.400 4.605 -0.205 RESID 29 (K): C 175.560 175.560 175.489 0.071 RESID 29 (K): CA 55.660 55.660 55.338 0.322 RESID 29 (K): CB 32.870 32.870 34.025 -1.155 RESID 29 (K): H 8.350 8.350 7.799 0.551 RESID 30 (T): N 118.150 118.150 117.148 1.002 RESID 30 (T): HA 5.330 5.330 5.046 0.284 RESID 30 (T): C 174.860 174.860 174.196 0.664 RESID 30 (T): CA 62.040 62.040 61.754 0.286 RESID 30 (T): CB 69.420 69.420 70.048 -0.628 RESID 30 (T): H 8.410 8.410 8.296 0.114 RESID 31 (V): N 122.510 122.510 121.243 1.267 RESID 31 (V): HA 4.570 4.570 4.604 -0.034 RESID 31 (V): C 172.970 172.970 173.751 -0.781 RESID 31 (V): CA 59.450 59.450 59.812 -0.362 RESID 31 (V): CB 35.880 35.880 34.834 1.046 RESID 31 (V): H 9.140 9.140 8.918 0.222 RESID 32 (R): N 120.640 120.640 122.136 -1.496 RESID 32 (R): HA 4.750 4.750 4.835 -0.085 RESID 32 (R): C 175.650 175.650 175.566 0.084 RESID 32 (R): CA 53.650 53.650 54.593 -0.943 RESID 32 (R): CB 33.870 33.870 34.147 -0.277 RESID 32 (R): H 8.420 8.420 9.011 -0.591 RESID 33 (T): N 118.590 118.590 116.716 1.874 RESID 33 (T): HA 3.410 3.410 3.859 -0.449 RESID 33 (T): C 175.020 175.020 175.889 -0.869 RESID 33 (T): CA 65.660 65.660 65.143 0.517 RESID 33 (T): CB 69.400 69.400 68.651 0.749 RESID 33 (T): H 8.370 8.370 8.494 -0.124 RESID 34 (G): N 117.350 117.350 115.551 1.799 RESID 34 (G): C 174.350 174.350 174.431 -0.081 RESID 34 (G): CA 45.000 45.000 44.880 0.119 RESID 34 (G): H 9.090 9.090 8.528 0.562 RESID 35 (D): N 122.240 122.240 123.415 -1.175 RESID 35 (D): HA 4.470 4.470 4.666 -0.196 RESID 35 (D): C 174.570 174.570 175.205 -0.635 RESID 35 (D): CA 55.570 55.570 55.201 0.369 RESID 35 (D): CB 41.680 41.680 41.779 -0.099 RESID 35 (D): H 8.010 8.010 7.810 0.200 RESID 36 (V): N 119.860 119.860 121.211 -1.351 RESID 36 (V): HA 4.950 4.950 4.754 0.196 RESID 36 (V): C 176.330 176.330 175.939 0.391 RESID 36 (V): CA 61.710 61.710 61.197 0.513 RESID 36 (V): CB 32.900 32.900 33.242 -0.342 RESID 36 (V): H 8.330 8.330 8.360 -0.030 RESID 37 (I): N 124.990 124.990 128.147 -3.157 RESID 37 (I): HA 4.630 4.630 4.498 0.132 RESID 37 (I): C 174.400 174.400 174.718 -0.318 RESID 37 (I): CA 58.990 58.990 60.505 -1.515 RESID 37 (I): CB 41.810 41.810 41.166 0.644 RESID 37 (I): H 9.160 9.160 8.636 0.524 RESID 38 (G): N 112.060 112.060 112.778 -0.718 RESID 38 (G): C 172.920 172.920 173.526 -0.606 RESID 38 (G): CA 44.580 44.580 44.317 0.263 RESID 38 (G): H 8.660 8.660 8.413 0.247 RESID 39 (I): N 123.220 123.220 124.261 -1.041 RESID 39 (I): HA 4.370 4.370 4.387 -0.017 RESID 39 (I): C 174.500 174.500 175.238 -0.738 RESID 39 (I): CA 59.550 59.550 60.455 -0.905 RESID 39 (I): CB 41.300 41.300 41.670 -0.370 RESID 39 (I): H 8.810 8.810 8.042 0.768 RESID 40 (S): N 121.430 121.430 121.262 0.168 RESID 40 (S): HA 4.830 4.830 4.790 0.040 RESID 40 (S): C 174.130 174.130 174.078 0.052 RESID 40 (S): CA 57.770 57.770 57.944 -0.174 RESID 40 (S): CB 63.040 63.040 63.663 -0.622 RESID 40 (S): H 8.540 8.540 8.689 -0.149 RESID 41 (I): N 127.060 127.060 128.535 -1.475 RESID 41 (I): HA 4.290 4.290 4.405 -0.115 RESID 41 (I): C 175.280 175.280 175.762 -0.482 RESID 41 (I): CA 60.250 60.250 60.679 -0.429 RESID 41 (I): CB 39.840 39.840 40.034 -0.194 RESID 41 (I): H 8.930 8.930 8.679 0.251 RESID 42 (L): N 126.770 126.770 129.929 -3.159 RESID 42 (L): HA 3.890 3.890 3.953 -0.063 RESID 42 (L): C 177.130 177.130 177.097 0.033 RESID 42 (L): CA 55.560 55.560 55.491 0.069 RESID 42 (L): CB 39.370 39.370 41.208 -1.838 RESID 42 (L): H 9.380 9.380 9.132 0.248 RESID 43 (G): N 103.820 103.820 105.774 -1.954 RESID 43 (G): C 173.690 173.690 173.334 0.356 RESID 43 (G): CA 45.340 45.340 45.127 0.213 RESID 43 (G): H 8.310 8.310 8.814 -0.504 RESID 44 (K): N 121.160 121.160 120.697 0.463 RESID 44 (K): HA 4.560 4.560 4.572 -0.012 RESID 44 (K): C 174.550 174.550 174.682 -0.132 RESID 44 (K): CA 54.140 54.140 55.250 -1.110 RESID 44 (K): CB 34.620 34.620 34.962 -0.342 RESID 44 (K): H 7.730 7.730 7.618 0.112 RESID 45 (E): N 124.090 124.090 128.245 -4.155 RESID 45 (E): HA 4.280 4.280 4.579 -0.299 RESID 45 (E): C 175.730 175.730 175.351 0.379 RESID 45 (E): CA 56.730 56.730 55.978 0.752 RESID 45 (E): CB 30.070 30.070 30.714 -0.644 RESID 45 (E): H 8.490 8.490 8.704 -0.214 RESID 46 (V): N 129.960 129.960 127.197 2.763 RESID 46 (V): HA 4.030 4.030 4.246 -0.216 RESID 46 (V): C 174.610 174.610 173.703 0.907 RESID 46 (V): CA 61.680 61.680 60.208 1.472 RESID 46 (V): CB 33.880 33.880 33.318 0.562 RESID 46 (V): H 8.920 8.920 8.344 0.576 RESID 47 (K): N 124.790 124.790 128.377 -3.587 RESID 47 (K): HA 5.120 5.120 4.679 0.441 RESID 47 (K): C 175.380 175.380 175.429 -0.049 RESID 47 (K): CA 55.200 55.200 55.093 0.107 RESID 47 (K): CB 34.670 34.670 33.403 1.267 RESID 47 (K): H 7.860 7.860 8.452 -0.592 RESID 48 (F): N 118.270 118.270 124.283 -6.013 RESID 48 (F): HA 4.960 4.960 5.145 -0.185 RESID 48 (F): C 173.950 173.950 174.997 -1.047 RESID 48 (F): CA 55.910 55.910 55.735 0.175 RESID 48 (F): CB 42.950 42.950 41.148 1.802 RESID 48 (F): H 9.270 9.270 8.660 0.610 RESID 49 (K): N 121.960 121.960 123.430 -1.470 RESID 49 (K): HA 4.910 4.910 4.864 0.046 RESID 49 (K): C 176.230 176.230 175.765 0.465 RESID 49 (K): CA 53.910 53.910 54.663 -0.753 RESID 49 (K): CB 35.170 35.170 35.700 -0.530 RESID 49 (K): H 9.170 9.170 8.567 0.603 RESID 50 (V): N 127.140 127.140 127.609 -0.469 RESID 50 (V): HA 4.170 4.170 3.966 0.204 RESID 50 (V): C 175.500 175.500 176.454 -0.954 RESID 50 (V): CA 61.980 61.980 63.656 -1.675 RESID 50 (V): CB 29.490 29.490 30.705 -1.215 RESID 50 (V): H 9.400 9.400 8.240 1.160 RESID 51 (V): N 132.840 132.840 128.880 3.960 RESID 51 (V): HA 3.650 3.650 3.873 -0.223 RESID 51 (V): C 176.440 176.440 176.429 0.011 RESID 51 (V): CA 64.930 64.930 65.113 -0.183 RESID 51 (V): CB 32.130 32.130 32.164 -0.034 RESID 51 (V): H 8.390 8.390 8.152 0.238 RESID 52 (Q): N 114.500 114.500 114.939 -0.439 RESID 52 (Q): HA 4.270 4.270 4.527 -0.257 RESID 52 (Q): C 172.290 172.290 173.383 -1.093 RESID 52 (Q): CA 56.640 56.640 55.133 1.507 RESID 52 (Q): CB 32.630 32.630 33.553 -0.923 RESID 52 (Q): H 7.470 7.470 7.479 -0.009 RESID 53 (A): N 131.410 131.410 124.234 7.176 RESID 53 (A): HA 4.830 4.830 4.925 -0.095 RESID 53 (A): C 174.270 174.270 175.233 -0.963 RESID 53 (A): CA 50.800 50.800 50.755 0.045 RESID 53 (A): CB 20.100 20.100 22.471 -2.371 RESID 53 (A): H 8.200 8.200 8.559 -0.359 RESID 54 (Y): N 124.140 124.140 124.289 -0.149 RESID 54 (Y): HA 4.540 4.540 5.012 -0.472 RESID 54 (Y): CA 54.270 54.270 55.524 -1.254 RESID 54 (Y): CB 41.360 41.360 42.167 -0.807 RESID 54 (Y): H 8.860 8.860 8.669 0.191 RESID 55 (P): HA 4.120 4.120 4.394 -0.274 RESID 55 (P): CA 63.450 63.450 62.470 0.980 RESID 55 (P): CB 34.170 34.170 32.842 1.329 RESID 56 (S): N 106.200 106.200 114.358 -8.158 RESID 56 (S): HA 4.720 4.720 4.867 -0.147 RESID 56 (S): CA 54.250 54.250 55.872 -1.622 RESID 56 (S): CB 64.530 64.530 64.061 0.468 RESID 56 (S): H 7.380 7.380 8.060 -0.680 RESID 57 (P): HA 4.880 4.880 4.396 0.484 RESID 57 (P): CA 62.990 62.990 62.943 0.048 RESID 57 (P): CB 35.220 35.220 32.552 2.668 RESID 58 (L): N 120.480 120.480 123.906 -3.426 RESID 58 (L): HA 4.430 4.430 4.651 -0.221 RESID 58 (L): C 174.570 174.570 175.191 -0.621 RESID 58 (L): CA 53.900 53.900 53.964 -0.064 RESID 58 (L): CB 44.210 44.210 45.203 -0.993 RESID 58 (L): H 8.960 8.960 8.345 0.615 RESID 59 (R): N 125.180 125.180 125.965 -0.785 RESID 59 (R): HA 4.930 4.930 4.546 0.384 RESID 59 (R): C 175.460 175.460 175.526 -0.066 RESID 59 (R): CA 54.040 54.040 54.966 -0.926 RESID 59 (R): CB 30.550 30.550 31.517 -0.967 RESID 59 (R): H 8.130 8.130 8.576 -0.446 RESID 60 (V): N 128.170 128.170 128.497 -0.327 RESID 60 (V): HA 3.410 3.410 4.005 -0.595 RESID 60 (V): C 175.460 175.460 174.663 0.797 RESID 60 (V): CA 65.210 65.210 63.337 1.873 RESID 60 (V): CB 29.840 29.840 31.762 -1.922 RESID 60 (V): H 8.450 8.450 8.219 0.231 RESID 61 (E): N 127.670 127.670 127.085 0.585 RESID 61 (E): HA 4.870 4.870 4.579 0.291 RESID 61 (E): C 176.960 176.960 176.441 0.519 RESID 61 (E): CA 54.330 54.330 54.684 -0.354 RESID 61 (E): CB 33.280 33.280 33.304 -0.024 RESID 61 (E): H 8.620 8.620 7.721 0.899 RESID 62 (D): N 121.140 121.140 121.937 -0.797 RESID 62 (D): HA 4.150 4.150 4.288 -0.138 RESID 62 (D): C 177.460 177.460 177.610 -0.150 RESID 62 (D): CA 57.620 57.620 57.642 -0.022 RESID 62 (D): CB 40.360 40.360 40.823 -0.463 RESID 62 (D): H 8.700 8.700 8.787 -0.087 RESID 63 (R): N 112.890 112.890 116.842 -3.952 RESID 63 (R): HA 4.280 4.280 4.243 0.037 RESID 63 (R): C 176.510 176.510 176.729 -0.219 RESID 63 (R): CA 55.450 55.450 56.938 -1.488 RESID 63 (R): CB 29.990 29.990 30.338 -0.348 RESID 63 (R): H 7.760 7.760 8.166 -0.406 RESID 64 (T): N 120.650 120.650 116.178 4.472 RESID 64 (T): HA 4.020 4.020 4.341 -0.321 RESID 64 (T): C 173.810 173.810 174.136 -0.326 RESID 64 (T): CA 64.060 64.060 63.698 0.362 RESID 64 (T): CB 69.350 69.350 69.387 -0.037 RESID 64 (T): H 7.700 7.700 7.580 0.120 RESID 65 (K): N 130.950 130.950 127.327 3.623 RESID 65 (K): HA 4.270 4.270 4.454 -0.184 RESID 65 (K): C 174.560 174.560 175.248 -0.688 RESID 65 (K): CA 56.280 56.280 56.113 0.167 RESID 65 (K): CB 33.120 33.120 33.398 -0.278 RESID 65 (K): H 8.520 8.520 8.273 0.247 RESID 66 (I): N 128.020 128.020 125.793 2.227 RESID 66 (I): HA 4.850 4.850 4.884 -0.034 RESID 66 (I): C 174.650 174.650 176.118 -1.468 RESID 66 (I): CA 59.820 59.820 60.171 -0.351 RESID 66 (I): CB 38.280 38.280 40.278 -1.998 RESID 66 (I): H 8.430 8.430 8.649 -0.219 RESID 67 (T): N 123.870 123.870 123.367 0.503 RESID 67 (T): HA 4.470 4.470 4.700 -0.230 RESID 67 (T): C 172.760 172.760 172.987 -0.227 RESID 67 (T): CA 60.740 60.740 61.269 -0.529 RESID 67 (T): CB 71.320 71.320 70.935 0.385 RESID 67 (T): H 8.870 8.870 8.416 0.454 RESID 68 (L): N 127.070 127.070 126.329 0.741 RESID 68 (L): HA 5.140 5.140 5.048 0.091 RESID 68 (L): C 176.610 176.610 176.667 -0.057 RESID 68 (L): CA 53.280 53.280 54.141 -0.861 RESID 68 (L): CB 42.600 42.600 43.427 -0.827 RESID 68 (L): H 8.820 8.820 8.649 0.171 RESID 69 (V): N 124.120 124.120 123.900 0.220 RESID 69 (V): HA 4.260 4.260 4.335 -0.075 RESID 69 (V): CA 61.350 61.350 62.413 -1.063 RESID 69 (V): CB 32.790 32.790 32.634 0.156 RESID 69 (V): H 8.800 8.800 8.191 0.609 RESID 70 (T): N 114.500 114.500 117.966 -3.466 RESID 70 (T): HA 4.410 4.410 4.452 -0.042 RESID 70 (T): CA 60.800 60.800 61.863 -1.063 RESID 70 (T): CB 69.650 69.650 69.910 -0.260 RESID 70 (T): H 8.160 8.160 8.496 -0.336 RESID 72 (P): HA 3.930 3.930 4.353 -0.423 RESID 72 (P): CA 64.520 64.520 63.651 0.868 RESID 72 (P): CB 34.140 34.140 32.272 1.868 RESID 73 (V): N 117.500 117.500 111.516 5.984 RESID 73 (V): HA 4.520 4.520 4.292 0.228 RESID 73 (V): C 174.100 174.100 174.215 -0.115 RESID 73 (V): CA 60.010 60.010 60.300 -0.290 RESID 73 (V): CB 33.330 33.330 34.261 -0.931 RESID 73 (V): H 7.410 7.410 7.409 0.001 RESID 74 (D): N 124.500 124.500 122.142 2.358 RESID 74 (D): HA 4.910 4.910 4.868 0.042 RESID 74 (D): C 174.000 174.000 175.506 -1.506 RESID 74 (D): CA 53.450 53.450 53.642 -0.191 RESID 74 (D): CB 43.350 43.350 41.034 2.316 RESID 74 (D): H 8.290 8.290 8.366 -0.076 RESID 75 (V): N 122.400 122.400 124.356 -1.956 RESID 75 (V): HA 4.690 4.690 4.330 0.360 RESID 75 (V): C 174.600 174.600 175.248 -0.648 RESID 75 (V): CA 61.200 61.200 61.321 -0.121 RESID 75 (V): CB 33.330 33.330 32.782 0.548 RESID 75 (V): H 7.780 7.780 8.389 -0.609 RESID 76 (L): N 130.300 130.300 127.753 2.547 RESID 76 (L): HA 4.720 4.720 4.624 0.096 RESID 76 (L): C 174.400 174.400 176.182 -1.782 RESID 76 (L): CA 53.630 53.630 54.433 -0.803 RESID 76 (L): CB 44.960 44.960 44.008 0.952 RESID 76 (L): H 9.200 9.200 8.410 0.790 RESID 77 (E): N 118.600 118.600 122.129 -3.529 RESID 77 (E): HA 5.320 5.320 4.539 0.781 RESID 77 (E): C 174.900 174.900 175.051 -0.151 RESID 77 (E): CA 54.090 54.090 55.812 -1.722 RESID 77 (E): CB 34.200 34.200 32.002 2.198 RESID 77 (E): H 8.010 8.010 8.512 -0.502 RESID 78 (A): N 124.500 124.500 125.065 -0.565 RESID 78 (A): HA 4.640 4.640 4.591 0.049 RESID 78 (A): C 175.500 175.500 176.553 -1.053 RESID 78 (A): CA 50.680 50.680 51.448 -0.768 RESID 78 (A): CB 20.810 20.810 20.481 0.329 RESID 78 (A): H 8.800 8.800 8.199 0.601 RESID 79 (K): HA 4.480 4.480 4.438 0.042 RESID 79 (K): C 174.700 174.700 175.512 -0.812 RESID 79 (K): CA 56.100 56.100 56.257 -0.157 RESID 79 (K): CB 30.940 30.940 32.615 -1.675 RESID 80 (I): N 127.300 127.300 123.739 3.561 RESID 80 (I): HA 4.080 4.080 4.263 -0.183 RESID 80 (I): C 172.700 172.700 175.193 -2.493 RESID 80 (I): CA 59.940 59.940 60.386 -0.446 RESID 80 (I): CB 40.930 40.930 39.198 1.732 RESID 80 (I): H 7.380 7.380 8.553 -1.173 RESID 81 (K): HA 4.280 4.280 4.569 -0.289 RESID 81 (K): CA 56.120 56.120 55.800 0.320 RESID 81 (K): CB 32.750 32.750 33.176 -0.426 RESID 82 (G): N 113.000 113.000 112.288 0.712 RESID 82 (G): C 174.600 174.600 174.157 0.443 RESID 82 (G): CA 46.870 46.870 44.616 2.254 RESID 82 (G): H 8.210 8.210 8.737 -0.527 RESID 83 (I): N 121.200 121.200 119.068 2.132 RESID 83 (I): HA 3.340 3.340 3.887 -0.547 RESID 83 (I): C 175.000 175.000 176.356 -1.356 RESID 83 (I): CA 64.710 64.710 62.037 2.673 RESID 83 (I): CB 37.490 37.490 37.997 -0.507 RESID 83 (I): H 8.350 8.350 8.021 0.329 RESID 84 (K): N 129.400 129.400 128.385 1.015 RESID 84 (K): HA 4.490 4.490 4.355 0.135 RESID 84 (K): C 175.000 175.000 176.278 -1.278 RESID 84 (K): CA 56.070 56.070 57.129 -1.059 RESID 84 (K): CB 34.490 34.490 34.051 0.439 RESID 84 (K): H 9.160 9.160 8.663 0.497 RESID 85 (D): N 117.500 117.500 116.913 0.587 RESID 85 (D): HA 4.780 4.780 4.896 -0.116 RESID 85 (D): C 173.200 173.200 173.779 -0.579 RESID 85 (D): CA 53.090 53.090 54.059 -0.969 RESID 85 (D): CB 44.490 44.490 45.443 -0.953 RESID 85 (D): H 7.990 7.990 7.821 0.169 RESID 86 (V): N 119.400 119.400 121.126 -1.726 RESID 86 (V): HA 5.170 5.170 4.675 0.495 RESID 86 (V): C 172.500 172.500 174.987 -2.487 RESID 86 (V): CA 59.750 59.750 60.984 -1.234 RESID 86 (V): CB 35.160 35.160 34.264 0.896 RESID 86 (V): H 8.210 8.210 8.405 -0.195 RESID 87 (I): N 127.100 127.100 127.835 -0.735 RESID 87 (I): HA 4.210 4.210 4.474 -0.264 RESID 87 (I): C 173.600 173.600 174.280 -0.680 RESID 87 (I): CA 60.470 60.470 60.152 0.318 RESID 87 (I): CB 41.490 41.490 40.622 0.868 RESID 87 (I): H 9.190 9.190 8.733 0.457 RESID 88 (L): N 125.700 125.700 128.830 -3.130 RESID 88 (L): HA 5.040 5.040 4.709 0.331 RESID 88 (L): C 174.500 174.500 175.109 -0.609 RESID 88 (L): CA 52.940 52.940 54.123 -1.183 RESID 88 (L): CB 43.510 43.510 44.524 -1.014 RESID 88 (L): H 7.840 7.840 8.398 -0.558 RESID 89 (D): N 127.800 127.800 125.218 2.582 RESID 89 (D): HA 4.770 4.770 5.010 -0.240 RESID 89 (D): C 174.100 174.100 175.965 -1.865 RESID 89 (D): CA 52.620 52.620 52.714 -0.094 RESID 89 (D): CB 44.070 44.070 44.327 -0.257 RESID 89 (D): H 8.280 8.280 8.803 -0.523 RESID 90 (E): N 122.400 122.400 123.899 -1.499 RESID 90 (E): HA 3.850 3.850 4.028 -0.178 RESID 90 (E): CA 58.830 58.830 58.879 -0.049 RESID 90 (E): CB 29.410 29.410 29.882 -0.472 RESID 90 (E): H 8.980 8.980 8.691 0.289 RESID 91 (N): HA 4.280 4.280 4.933 -0.653 RESID 91 (N): C 173.600 173.600 173.534 0.066 RESID 91 (N): CA 54.160 54.160 52.384 1.776 RESID 91 (N): CB 39.900 39.900 40.002 -0.102 RESID 92 (L): N 117.400 117.400 120.418 -3.018 RESID 92 (L): HA 5.030 5.030 4.655 0.375 RESID 92 (L): C 174.700 174.700 173.781 0.919 RESID 92 (L): CA 53.700 53.700 55.550 -1.851 RESID 92 (L): CB 47.250 47.250 46.498 0.752 RESID 92 (L): H 7.110 7.110 7.965 -0.855 RESID 93 (I): N 121.300 121.300 122.573 -1.273 RESID 93 (I): HA 4.450 4.450 4.508 -0.058 RESID 93 (I): C 174.000 174.000 174.204 -0.204 RESID 93 (I): CA 60.970 60.970 60.721 0.249 RESID 93 (I): CB 40.630 40.630 40.776 -0.146 RESID 93 (I): H 8.450 8.450 8.559 -0.109 RESID 94 (V): N 128.000 128.000 128.214 -0.214 RESID 94 (V): HA 4.840 4.840 4.852 -0.012 RESID 94 (V): C 174.000 174.000 174.494 -0.494 RESID 94 (V): CA 61.100 61.100 61.209 -0.110 RESID 94 (V): CB 32.120 32.120 34.057 -1.938 RESID 94 (V): H 8.970 8.970 8.471 0.499 RESID 95 (V): N 127.700 127.700 126.727 0.973 RESID 95 (V): HA 4.670 4.670 4.656 0.014 RESID 95 (V): C 173.300 173.300 174.550 -1.250 RESID 95 (V): CA 60.840 60.840 60.713 0.127 RESID 95 (V): CB 34.240 34.240 35.122 -0.882 RESID 95 (V): H 9.420 9.420 8.597 0.823 RESID 96 (I): N 126.000 126.000 126.821 -0.821 RESID 96 (I): HA 5.220 5.220 4.898 0.322 RESID 96 (I): C 177.100 177.100 175.544 1.556 RESID 96 (I): CA 59.570 59.570 59.940 -0.370 RESID 96 (I): CB 40.750 40.750 40.569 0.181 RESID 96 (I): H 8.460 8.460 8.807 -0.347 RESID 97 (T): N 118.100 118.100 117.699 0.401 RESID 97 (T): HA 5.250 5.250 4.808 0.442 RESID 97 (T): C 176.300 176.300 175.520 0.780 RESID 97 (T): CA 59.650 59.650 59.828 -0.178 RESID 97 (T): CB 71.890 71.890 71.482 0.408 RESID 97 (T): H 9.050 9.050 8.497 0.553 RESID 98 (E): N 120.100 120.100 122.858 -2.758 RESID 98 (E): HA 4.120 4.120 3.979 0.141 RESID 98 (E): C 176.200 176.200 177.652 -1.452 RESID 98 (E): CA 57.890 57.890 59.281 -1.391 RESID 98 (E): CB 29.530 29.530 29.695 -0.165 RESID 98 (E): H 9.220 9.220 8.382 0.838 RESID 99 (E): HA 4.150 4.150 4.298 -0.148 RESID 99 (E): C 174.200 174.200 175.610 -1.410 RESID 99 (E): CA 58.210 58.210 56.280 1.930 RESID 99 (E): CB 29.870 29.870 28.776 1.094 RESID 100 (N): N 113.200 113.200 114.439 -1.239 RESID 100 (N): HA 4.110 4.110 4.416 -0.306 RESID 100 (N): C 173.700 173.700 173.515 0.185 RESID 100 (N): CA 54.400 54.400 54.484 -0.084 RESID 100 (N): CB 35.860 35.860 36.336 -0.476 RESID 100 (N): H 8.020 8.020 8.081 -0.061 RESID 101 (E): N 115.500 115.500 118.383 -2.883 RESID 101 (E): HA 5.150 5.150 4.791 0.359 RESID 101 (E): C 174.900 174.900 174.511 0.389 RESID 101 (E): CA 55.050 55.050 55.324 -0.274 RESID 101 (E): CB 31.400 31.400 33.067 -1.667 RESID 101 (E): H 7.230 7.230 7.295 -0.065 RESID 102 (V): N 122.700 122.700 124.590 -1.890 RESID 102 (V): HA 4.920 4.920 4.627 0.293 RESID 102 (V): C 173.700 173.700 174.540 -0.840 RESID 102 (V): CA 60.920 60.920 61.589 -0.669 RESID 102 (V): CB 33.810 33.810 33.474 0.336 RESID 102 (V): H 8.710 8.710 8.866 -0.156 RESID 103 (L): N 127.300 127.300 128.073 -0.773 RESID 103 (L): HA 4.300 4.300 4.792 -0.492 RESID 103 (L): C 174.500 174.500 175.408 -0.908 RESID 103 (L): CA 53.820 53.820 53.775 0.045 RESID 103 (L): H 9.140 9.140 8.471 0.669 RESID 104 (I): N 122.200 122.200 121.727 0.473 RESID 104 (I): HA 4.740 4.740 4.726 0.014 RESID 104 (I): C 173.600 173.600 174.584 -0.984 RESID 104 (I): CA 60.220 60.220 60.386 -0.166 RESID 104 (I): CB 39.150 39.150 39.663 -0.513 RESID 104 (I): H 8.470 8.470 8.303 0.167 RESID 105 (F): N 126.600 126.600 125.433 1.167 RESID 105 (F): HA 5.570 5.570 5.711 -0.141 RESID 105 (F): C 175.800 175.800 175.379 0.421 RESID 105 (F): CA 55.450 55.450 55.822 -0.371 RESID 105 (F): CB 43.670 43.670 42.470 1.200 RESID 105 (F): H 9.330 9.330 9.119 0.211 RESID 106 (N): N 116.000 116.000 118.442 -2.442 RESID 106 (N): HA 5.470 5.470 5.033 0.437 RESID 106 (N): C 176.700 176.700 176.949 -0.249 RESID 106 (N): CA 50.500 50.500 51.110 -0.610 RESID 106 (N): CB 38.600 38.600 39.511 -0.911 RESID 106 (N): H 7.710 7.710 8.280 -0.570 RESID 107 (Q): N 114.500 114.500 119.310 -4.810 RESID 107 (Q): HA 3.890 3.890 4.055 -0.165 RESID 107 (Q): C 173.700 173.700 176.838 -3.138 RESID 107 (Q): CA 57.510 57.510 58.629 -1.119 RESID 107 (Q): CB 27.090 27.090 28.629 -1.539 RESID 107 (Q): H 8.040 8.040 8.757 -0.717 RESID 108 (N): N 115.800 115.800 115.983 -0.183 RESID 108 (N): HA 4.670 4.670 4.639 0.031 RESID 108 (N): C 173.600 173.600 175.194 -1.594 RESID 108 (N): CA 52.090 52.090 52.911 -0.821 RESID 108 (N): CB 38.860 38.860 38.454 0.406 RESID 108 (N): H 7.440 7.440 8.233 -0.793 RESID 109 (L): N 115.200 115.200 119.360 -4.160 RESID 109 (L): HA 3.530 3.530 3.868 -0.338 RESID 109 (L): C 174.700 174.700 174.956 -0.256 RESID 109 (L): CA 55.770 55.770 56.101 -0.331 RESID 109 (L): CB 38.700 38.700 39.796 -1.096 RESID 109 (L): H 8.220 8.220 7.662 0.558 RESID 110 (E): N 117.600 117.600 118.630 -1.030 RESID 110 (E): HA 4.420 4.420 4.784 -0.364 RESID 110 (E): C 175.800 175.800 175.615 0.185 RESID 110 (E): CA 55.180 55.180 54.627 0.553 RESID 110 (E): CB 28.820 28.820 32.518 -3.698 RESID 110 (E): H 7.550 7.550 8.193 -0.643 RESID 111 (E): N 125.900 125.900 122.472 3.428 RESID 111 (E): HA 3.830 3.830 3.962 -0.132 RESID 111 (E): C 175.400 175.400 175.989 -0.589 RESID 111 (E): CA 56.640 56.640 57.680 -1.040 RESID 111 (E): CB 30.620 30.620 29.730 0.890 RESID 111 (E): H 8.350 8.350 8.941 -0.591 RESID 112 (L): N 128.000 128.000 126.454 1.546 RESID 112 (L): HA 4.270 4.270 4.463 -0.193 RESID 112 (L): C 176.100 176.100 176.555 -0.455 RESID 112 (L): CA 55.030 55.030 55.469 -0.439 RESID 112 (L): CB 42.770 42.770 44.056 -1.286 RESID 112 (L): H 9.110 9.110 8.227 0.883 RESID 113 (Y): N 116.300 116.300 119.524 -3.224 RESID 113 (Y): HA 4.330 4.330 4.666 -0.336 RESID 113 (Y): C 171.700 171.700 173.079 -1.379 RESID 113 (Y): CA 57.960 57.960 57.354 0.606 RESID 113 (Y): CB 41.720 41.720 42.126 -0.406 RESID 113 (Y): H 7.250 7.250 7.451 -0.201 RESID 114 (R): N 126.200 126.200 126.742 -0.542 RESID 114 (R): HA 5.020 5.020 5.055 -0.035 RESID 114 (R): C 173.500 173.500 174.501 -1.001 RESID 114 (R): CA 54.620 54.620 55.027 -0.407 RESID 114 (R): CB 33.450 33.450 32.568 0.882 RESID 114 (R): H 6.560 6.560 8.031 -1.471 RESID 115 (G): N 111.300 111.300 112.727 -1.427 RESID 115 (G): C 178.100 178.100 171.328 6.772 RESID 115 (G): CA 44.410 44.410 44.617 -0.207 RESID 115 (G): H 8.320 8.320 8.360 -0.040 RESID 116 (K): HA 4.770 4.770 4.579 0.191 RESID 116 (K): C 174.400 174.400 174.581 -0.181 RESID 116 (K): CA 55.190 55.190 55.160 0.030 RESID 116 (K): CB 34.340 34.340 35.119 -0.779 RESID 117 (F): N 125.800 125.800 124.418 1.382 RESID 117 (F): HA 4.550 4.550 4.857 -0.307 RESID 117 (F): C 174.000 174.000 176.243 -2.243 RESID 117 (F): CA 56.850 56.850 57.284 -0.434 RESID 117 (F): CB 41.160 41.160 40.860 0.300 RESID 117 (F): H 8.090 8.090 8.630 -0.540 RESID 119 (N): HA 4.660 4.660 4.821 -0.161 RESID 119 (N): C 173.500 173.500 174.071 -0.571 RESID 119 (N): CA 52.480 52.480 52.591 -0.111 RESID 119 (N): CB 38.190 38.190 38.416 -0.227 RESID 120 (L): N 120.200 120.200 121.829 -1.629 RESID 120 (L): HA 3.830 3.830 4.130 -0.300 RESID 120 (L): C 175.000 175.000 176.179 -1.179 RESID 120 (L): CA 56.270 56.270 56.160 0.110 RESID 120 (L): CB 42.770 42.770 42.211 0.559 RESID 120 (L): H 6.900 6.900 7.648 -0.748 RESID 121 (N): N 124.200 124.200 124.641 -0.441 RESID 121 (N): HA 4.890 4.890 4.928 -0.038 RESID 121 (N): C 174.300 174.300 174.729 -0.429 RESID 121 (N): CA 53.880 53.880 54.395 -0.515 RESID 121 (N): CB 40.440 40.440 39.974 0.466 RESID 121 (N): H 8.900 8.900 8.615 0.285 RESID 122 (K): N 115.100 115.100 119.851 -4.751 RESID 122 (K): HA 4.470 4.470 4.581 -0.111 RESID 122 (K): C 172.500 172.500 174.067 -1.567 RESID 122 (K): CA 55.700 55.700 55.563 0.137 RESID 122 (K): CB 35.660 35.660 36.519 -0.859 RESID 122 (K): H 7.410 7.410 7.798 -0.388 RESID 123 (V): N 121.500 121.500 121.374 0.126 RESID 123 (V): HA 4.820 4.820 4.446 0.374 RESID 123 (V): C 173.400 173.400 175.230 -1.830 RESID 123 (V): CA 60.690 60.690 61.110 -0.420 RESID 123 (V): CB 34.150 34.150 33.132 1.018 RESID 123 (V): H 7.730 7.730 8.394 -0.664 RESID 124 (L): N 126.600 126.600 129.612 -3.012 RESID 124 (L): HA 4.720 4.720 4.821 -0.101 RESID 124 (L): C 174.200 174.200 174.968 -0.768 RESID 124 (L): CA 53.380 53.380 53.862 -0.482 RESID 124 (L): CB 45.110 45.110 44.344 0.766 RESID 124 (L): H 9.060 9.060 8.420 0.640 RESID 125 (V): N 120.300 120.300 122.605 -2.305 RESID 125 (V): HA 4.670 4.670 4.524 0.146 RESID 125 (V): C 174.700 174.700 174.466 0.234 RESID 125 (V): CA 60.290 60.290 60.532 -0.242 RESID 125 (V): CB 34.250 34.250 33.930 0.320 RESID 125 (V): H 8.030 8.030 8.436 -0.406 RESID 126 (R): N 127.100 127.100 125.917 1.183 RESID 126 (R): HA 4.470 4.470 5.008 -0.538 RESID 126 (R): C 174.400 174.400 175.264 -0.864 RESID 126 (R): CA 55.830 55.830 54.507 1.323 RESID 126 (R): CB 31.300 31.300 34.198 -2.898 RESID 126 (R): H 8.630 8.630 8.362 0.268 RESID 127 (N): HA 4.290 4.290 4.397 -0.107 RESID 127 (N): C 172.600 172.600 174.546 -1.946 RESID 127 (N): CA 56.060 56.060 55.127 0.934 RESID 127 (N): CB 36.950 36.950 37.941 -0.991 RESID 128 (D): N 117.600 117.600 118.526 -0.926 RESID 128 (D): HA 4.450 4.450 4.500 -0.050 RESID 128 (D): C 174.000 174.000 175.379 -1.379 RESID 128 (D): CA 53.520 53.520 54.687 -1.167 RESID 128 (D): CB 39.810 39.810 40.521 -0.711 RESID 128 (D): H 8.560 8.560 8.486 0.074 RESID 129 (L): N 121.500 121.500 119.533 1.967 RESID 129 (L): HA 5.070 5.070 4.668 0.402 RESID 129 (L): C 174.800 174.800 174.685 0.115 RESID 129 (L): CA 53.800 53.800 54.079 -0.279 RESID 129 (L): CB 45.120 45.120 44.488 0.632 RESID 129 (L): H 7.730 7.730 7.601 0.129 RESID 130 (V): N 120.600 120.600 122.237 -1.637 RESID 130 (V): HA 4.710 4.710 4.684 0.026 RESID 130 (V): C 173.500 173.500 173.315 0.185 RESID 130 (V): CA 60.520 60.520 59.602 0.918 RESID 130 (V): CB 33.750 33.750 35.805 -2.055 RESID 130 (V): H 8.410 8.410 7.926 0.484 RESID 131 (V): HA 4.600 4.600 4.705 -0.105 RESID 131 (V): CA 60.590 60.590 60.319 0.271 RESID 131 (V): CB 33.860 33.860 35.485 -1.625 RESID 132 (I): HA 4.300 4.300 4.293 0.007 RESID 132 (I): C 174.900 174.900 174.273 0.627 RESID 132 (I): CA 60.480 60.480 60.338 0.142 RESID 132 (I): CB 40.050 40.050 40.436 -0.386 RESID 133 (I): N 126.200 126.200 126.866 -0.666 RESID 133 (I): HA 4.670 4.670 4.476 0.194 RESID 133 (I): C 174.200 174.200 174.177 0.023 RESID 133 (I): CA 59.930 59.930 58.534 1.396 RESID 133 (I): CB 39.120 39.120 37.663 1.457 RESID 133 (I): H 8.490 8.490 8.435 0.055 RESID 134 (D): N 130.100 130.100 125.712 4.388 RESID 134 (D): HA 4.950 4.950 5.315 -0.365 RESID 134 (D): C 174.600 174.600 176.785 -2.185 RESID 134 (D): CA 52.390 52.390 51.884 0.506 RESID 134 (D): CB 43.370 43.370 44.035 -0.665 RESID 134 (D): H 8.360 8.360 8.188 0.172 RESID 135 (E): N 118.000 118.000 120.826 -2.826 RESID 135 (E): HA 4.210 4.210 3.977 0.233 RESID 135 (E): C 176.200 176.200 177.432 -1.232 RESID 135 (E): CA 58.750 58.750 59.118 -0.368 RESID 135 (E): CB 30.290 30.290 29.699 0.591 RESID 135 (E): H 7.840 7.840 8.524 -0.684 RESID 136 (Q): N 115.200 115.200 114.238 0.962 RESID 136 (Q): HA 4.870 4.870 4.362 0.508 RESID 136 (Q): C 174.900 174.900 175.632 -0.732 RESID 136 (Q): CA 55.500 55.500 56.232 -0.732 RESID 136 (Q): CB 30.930 30.930 30.515 0.416 RESID 136 (Q): H 8.860 8.860 7.855 1.005 RESID 137 (K): N 118.100 118.100 118.766 -0.666 RESID 137 (K): HA 4.910 4.910 4.517 0.393 RESID 137 (K): C 172.400 172.400 174.038 -1.638 RESID 137 (K): CA 55.900 55.900 55.208 0.692 RESID 137 (K): CB 35.540 35.540 35.933 -0.393 RESID 137 (K): H 8.260 8.260 7.965 0.295 RESID 138 (L): N 123.500 123.500 125.229 -1.729 RESID 138 (L): HA 4.860 4.860 4.659 0.201 RESID 138 (L): C 174.400 174.400 176.178 -1.778 RESID 138 (L): CA 53.510 53.510 53.939 -0.429 RESID 138 (L): CB 44.960 44.960 43.730 1.230 RESID 138 (L): H 8.410 8.410 8.555 -0.145 RESID 139 (T): N 123.600 123.600 124.025 -0.425 RESID 139 (T): HA 4.830 4.830 4.646 0.184 RESID 139 (T): C 171.400 171.400 172.531 -1.131 RESID 139 (T): CA 62.240 62.240 61.461 0.779 RESID 139 (T): CB 70.120 70.120 69.924 0.196 RESID 139 (T): H 8.820 8.820 8.318 0.502 RESID 140 (L): N 130.500 130.500 129.165 1.335 RESID 140 (L): HA 5.030 5.030 4.594 0.436 RESID 140 (L): C 173.700 173.700 175.322 -1.622 RESID 140 (L): CA 53.380 53.380 54.469 -1.089 RESID 140 (L): CB 44.890 44.890 44.014 0.876 RESID 140 (L): H 9.250 9.250 8.669 0.581 RESID 141 (I): N 127.300 127.300 128.038 -0.738 RESID 141 (I): HA 4.660 4.660 4.360 0.300 RESID 141 (I): C 174.200 174.200 174.392 -0.192 RESID 141 (I): CA 59.510 59.510 60.578 -1.068 RESID 141 (I): CB 38.850 38.850 40.153 -1.303 RESID 141 (I): H 9.140 9.140 8.418 0.722 RESID 142 (R): N 126.500 126.500 126.655 -0.155 RESID 142 (R): HA 4.880 4.880 4.617 0.263 RESID 142 (R): C 175.100 175.100 176.273 -1.173 RESID 142 (R): CA 54.540 54.540 55.273 -0.733 RESID 142 (R): CB 31.500 31.500 31.566 -0.066 RESID 142 (R): H 8.550 8.550 8.749 -0.199 N HA C CA CB H RESID -1 (V): -2.690 -0.204 0.057 -0.108 -0.114 -0.333 RESID 0 (I): -1.499 -0.461 0.762 -0.063 -0.961 -0.065 RESID 1 (M): 2.395 -0.290 0.142 0.108 -2.776 0.085 RESID 2 (S): -0.217 0.005 0.909 -0.068 -2.142 -0.374 RESID 3 (E): 3.135 -0.148 -1.415 -0.550 -0.005 0.878 RESID 4 (L): 0.708 -0.211 -0.735 -1.094 -0.067 0.316 RESID 5 (K): -1.568 0.378 0.434 -0.081 -0.035 0.503 RESID 6 (L): -1.533 0.344 -0.609 -0.501 1.884 0.535 RESID 7 (K): -0.257 0.507 ----- -0.286 0.902 0.645 RESID 8 (P): ----- -0.923 ----- -0.254 -2.171 ----- RESID 9 (L): -0.406 -0.066 ----- 0.995 -1.231 0.341 RESID 10 (P): ----- 0.059 ----- 0.764 -0.724 ----- RESID 11 (K): -2.732 -0.159 -0.003 -0.018 -1.299 -0.214 RESID 12 (V): -1.965 -0.014 -1.030 -1.060 -0.970 -0.365 RESID 13 (E): 1.158 -0.164 -0.066 -0.703 -0.389 -0.239 RESID 14 (L): -0.373 -0.003 ----- -0.320 -0.047 0.175 RESID 15 (P): ----- 0.139 ----- -0.611 -0.260 ----- RESID 16 (P): ----- 0.162 ----- -0.604 -0.048 ----- RESID 17 (D): 0.493 -0.080 0.193 -0.015 0.293 -0.171 RESID 18 (F): -2.717 0.021 -0.031 -0.685 -0.136 0.156 RESID 19 (V): -2.631 -0.287 -0.850 0.395 -0.175 -0.266 RESID 20 (D): -0.352 -0.017 -0.783 -0.775 0.182 -0.109 RESID 21 (V): -0.453 -0.058 0.069 -0.589 -0.221 -0.184 RESID 22 (I): -0.614 -0.372 -1.334 1.705 1.300 0.030 RESID 23 (R): -2.298 -0.558 -0.794 0.569 -0.020 -0.017 RESID 24 (I): -2.313 -0.063 0.989 -0.443 0.197 -0.311 RESID 25 (K): 0.263 0.133 -0.142 -1.851 -0.692 0.351 RESID 26 (L): -1.800 0.130 -1.195 -1.808 0.823 -0.003 RESID 27 (Q): 1.961 -0.341 0.302 1.096 -0.389 -0.491 RESID 28 (G): 1.016 ----- -0.345 0.331 ----- 0.289 RESID 29 (K): -0.480 -0.205 0.071 0.322 -1.155 0.551 RESID 30 (T): 1.002 0.284 0.664 0.286 -0.628 0.114 RESID 31 (V): 1.267 -0.034 -0.781 -0.362 1.046 0.222 RESID 32 (R): -1.496 -0.085 0.084 -0.943 -0.277 -0.591 RESID 33 (T): 1.874 -0.449 -0.869 0.517 0.749 -0.124 RESID 34 (G): 1.799 ----- -0.081 0.119 ----- 0.562 RESID 35 (D): -1.175 -0.196 -0.635 0.369 -0.099 0.200 RESID 36 (V): -1.351 0.196 0.391 0.513 -0.342 -0.030 RESID 37 (I): -3.157 0.132 -0.318 -1.515 0.644 0.524 RESID 38 (G): -0.718 ----- -0.606 0.263 ----- 0.247 RESID 39 (I): -1.041 -0.017 -0.738 -0.905 -0.370 0.768 RESID 40 (S): 0.168 0.040 0.052 -0.174 -0.622 -0.149 RESID 41 (I): -1.475 -0.115 -0.482 -0.429 -0.194 0.251 RESID 42 (L): -3.159 -0.063 0.033 0.069 -1.838 0.248 RESID 43 (G): -1.954 ----- 0.356 0.213 ----- -0.504 RESID 44 (K): 0.463 -0.012 -0.132 -1.110 -0.342 0.112 RESID 45 (E): -4.155 -0.299 0.379 0.752 -0.644 -0.214 RESID 46 (V): 2.763 -0.216 0.907 1.472 0.562 0.576 RESID 47 (K): -3.587 0.441 -0.049 0.107 1.267 -0.592 RESID 48 (F): -6.013 -0.185 -1.047 0.175 1.802 0.610 RESID 49 (K): -1.470 0.046 0.465 -0.753 -0.530 0.603 RESID 50 (V): -0.469 0.204 -0.954 -1.675 -1.215 1.160 RESID 51 (V): 3.960 -0.223 0.011 -0.183 -0.034 0.238 RESID 52 (Q): -0.439 -0.257 -1.093 1.507 -0.923 -0.009 RESID 53 (A): 7.176 -0.095 -0.963 0.045 -2.371 -0.359 RESID 54 (Y): -0.149 -0.472 ----- -1.254 -0.807 0.191 RESID 55 (P): ----- -0.274 ----- 0.980 1.329 ----- RESID 56 (S): -8.158 -0.147 ----- -1.622 0.468 -0.680 RESID 57 (P): ----- 0.484 ----- 0.048 2.668 ----- RESID 58 (L): -3.426 -0.221 -0.621 -0.064 -0.993 0.615 RESID 59 (R): -0.785 0.384 -0.066 -0.926 -0.967 -0.446 RESID 60 (V): -0.327 -0.595 0.797 1.873 -1.922 0.231 RESID 61 (E): 0.585 0.291 0.519 -0.354 -0.024 0.899 RESID 62 (D): -0.797 -0.138 -0.150 -0.022 -0.463 -0.087 RESID 63 (R): -3.952 0.037 -0.219 -1.488 -0.348 -0.406 RESID 64 (T): 4.472 -0.321 -0.326 0.362 -0.037 0.120 RESID 65 (K): 3.623 -0.184 -0.688 0.167 -0.278 0.247 RESID 66 (I): 2.227 -0.034 -1.468 -0.351 -1.998 -0.219 RESID 67 (T): 0.503 -0.230 -0.227 -0.529 0.385 0.454 RESID 68 (L): 0.741 0.091 -0.057 -0.861 -0.827 0.171 RESID 69 (V): 0.220 -0.075 ----- -1.063 0.156 0.609 RESID 70 (T): -3.466 -0.042 ----- -1.063 -0.260 -0.336 RESID 72 (P): ----- -0.423 ----- 0.868 1.868 ----- RESID 73 (V): 5.984 0.228 -0.115 -0.290 -0.931 0.001 RESID 74 (D): 2.358 0.042 -1.506 -0.191 2.316 -0.076 RESID 75 (V): -1.956 0.360 -0.648 -0.121 0.548 -0.609 RESID 76 (L): 2.547 0.096 -1.782 -0.803 0.952 0.790 RESID 77 (E): -3.529 0.781 -0.151 -1.722 2.198 -0.502 RESID 78 (A): -0.565 0.049 -1.053 -0.768 0.329 0.601 RESID 79 (K): ----- 0.042 -0.812 -0.157 -1.675 ----- RESID 80 (I): 3.561 -0.183 -2.493 -0.446 1.732 -1.173 RESID 81 (K): ----- -0.289 ----- 0.320 -0.426 ----- RESID 82 (G): 0.712 ----- 0.443 2.254 ----- -0.527 RESID 83 (I): 2.132 -0.547 -1.356 2.673 -0.507 0.329 RESID 84 (K): 1.015 0.135 -1.278 -1.059 0.439 0.497 RESID 85 (D): 0.587 -0.116 -0.579 -0.969 -0.953 0.169 RESID 86 (V): -1.726 0.495 -2.487 -1.234 0.896 -0.195 RESID 87 (I): -0.735 -0.264 -0.680 0.318 0.868 0.457 RESID 88 (L): -3.130 0.331 -0.609 -1.183 -1.014 -0.558 RESID 89 (D): 2.582 -0.240 -1.865 -0.094 -0.257 -0.523 RESID 90 (E): -1.499 -0.178 ----- -0.049 -0.472 0.289 RESID 91 (N): ----- -0.653 0.066 1.776 -0.102 ----- RESID 92 (L): -3.018 0.375 0.919 -1.851 0.752 -0.855 RESID 93 (I): -1.273 -0.058 -0.204 0.249 -0.146 -0.109 RESID 94 (V): -0.214 -0.012 -0.494 -0.110 -1.938 0.499 RESID 95 (V): 0.973 0.014 -1.250 0.127 -0.882 0.823 RESID 96 (I): -0.821 0.322 1.556 -0.370 0.181 -0.347 RESID 97 (T): 0.401 0.442 0.780 -0.178 0.408 0.553 RESID 98 (E): -2.758 0.141 -1.452 -1.391 -0.165 0.838 RESID 99 (E): ----- -0.148 -1.410 1.930 1.094 ----- RESID 100 (N): -1.239 -0.306 0.185 -0.084 -0.476 -0.061 RESID 101 (E): -2.883 0.359 0.389 -0.274 -1.667 -0.065 RESID 102 (V): -1.890 0.293 -0.840 -0.669 0.336 -0.156 RESID 103 (L): -0.773 -0.492 -0.908 0.045 ----- 0.669 RESID 104 (I): 0.473 0.014 -0.984 -0.166 -0.513 0.167 RESID 105 (F): 1.167 -0.141 0.421 -0.371 1.200 0.211 RESID 106 (N): -2.442 0.437 -0.249 -0.610 -0.911 -0.570 RESID 107 (Q): -4.810 -0.165 -3.138 -1.119 -1.539 -0.717 RESID 108 (N): -0.183 0.031 -1.594 -0.821 0.406 -0.793 RESID 109 (L): -4.160 -0.338 -0.256 -0.331 -1.096 0.558 RESID 110 (E): -1.030 -0.364 0.185 0.553 -3.698 -0.643 RESID 111 (E): 3.428 -0.132 -0.589 -1.040 0.890 -0.591 RESID 112 (L): 1.546 -0.193 -0.455 -0.439 -1.286 0.883 RESID 113 (Y): -3.224 -0.336 -1.379 0.606 -0.406 -0.201 RESID 114 (R): -0.542 -0.035 -1.001 -0.407 0.882 -1.471 RESID 115 (G): -1.427 ----- 6.772 -0.207 ----- -0.040 RESID 116 (K): ----- 0.191 -0.181 0.030 -0.779 ----- RESID 117 (F): 1.382 -0.307 -2.243 -0.434 0.300 -0.540 RESID 119 (N): ----- -0.161 -0.571 -0.111 -0.227 ----- RESID 120 (L): -1.629 -0.300 -1.179 0.110 0.559 -0.748 RESID 121 (N): -0.441 -0.038 -0.429 -0.515 0.466 0.285 RESID 122 (K): -4.751 -0.111 -1.567 0.137 -0.859 -0.388 RESID 123 (V): 0.126 0.374 -1.830 -0.420 1.018 -0.664 RESID 124 (L): -3.012 -0.101 -0.768 -0.482 0.766 0.640 RESID 125 (V): -2.305 0.146 0.234 -0.242 0.320 -0.406 RESID 126 (R): 1.183 -0.538 -0.864 1.323 -2.898 0.268 RESID 127 (N): ----- -0.107 -1.946 0.934 -0.991 ----- RESID 128 (D): -0.926 -0.050 -1.379 -1.167 -0.711 0.074 RESID 129 (L): 1.967 0.402 0.115 -0.279 0.632 0.129 RESID 130 (V): -1.637 0.026 0.185 0.918 -2.055 0.484 RESID 131 (V): ----- -0.105 ----- 0.271 -1.625 ----- RESID 132 (I): ----- 0.007 0.627 0.142 -0.386 ----- RESID 133 (I): -0.666 0.194 0.023 1.396 1.457 0.055 RESID 134 (D): 4.388 -0.365 -2.185 0.506 -0.665 0.172 RESID 135 (E): -2.826 0.233 -1.232 -0.368 0.591 -0.684 RESID 136 (Q): 0.962 0.508 -0.732 -0.732 0.416 1.005 RESID 137 (K): -0.666 0.393 -1.638 0.692 -0.393 0.295 RESID 138 (L): -1.729 0.201 -1.778 -0.429 1.230 -0.145 RESID 139 (T): -0.425 0.184 -1.131 0.779 0.196 0.502 RESID 140 (L): 1.335 0.436 -1.622 -1.089 0.876 0.581 RESID 141 (I): -0.738 0.300 -0.192 -1.068 -1.303 0.722 RESID 142 (R): -0.155 0.263 -1.173 -0.733 -0.066 -0.199 DATA CS_STAT_INFO N RMS: 2.374 ppm Count: 127 Average Difference: 0.509 +/- 2.328 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 150 Average Difference: 0.022 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 1.154 ppm Count: 125 Average Difference: 0.469 +/- 1.059 ppm DATA CS_STAT_INFO CA RMS: 0.849 ppm Count: 143 Average Difference: 0.155 +/- 0.838 ppm DATA CS_STAT_INFO CB RMS: 1.090 ppm Count: 135 Average Difference: 0.190 +/- 1.077 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 127 Average Difference: -0.049 +/- 0.488 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID -2 (G): N 110.000 110.000 110.783 -0.783 RESID -2 (G): CA 45.150 45.150 44.717 0.433 RESID -2 (G): H 8.390 8.390 8.262 0.128 RESID -1 (V): N 119.730 119.730 123.156 -3.426 RESID -1 (V): HA 4.040 4.040 4.227 -0.187 RESID -1 (V): C 175.880 175.880 175.607 0.273 RESID -1 (V): CA 62.110 62.110 62.018 0.092 RESID -1 (V): CB 32.760 32.760 32.883 -0.123 RESID -1 (V): H 7.870 7.870 8.087 -0.217 RESID 0 (I): N 125.570 125.570 126.574 -1.004 RESID 0 (I): HA 4.090 4.090 4.483 -0.393 RESID 0 (I): C 175.850 175.850 175.719 0.131 RESID 0 (I): CA 60.800 60.800 59.751 1.049 RESID 0 (I): CB 38.470 38.470 39.319 -0.849 RESID 0 (I): H 8.230 8.230 8.477 -0.247 RESID 1 (M): N 125.930 125.930 125.943 -0.013 RESID 1 (M): HA 4.540 4.540 4.760 -0.220 RESID 1 (M): C 174.830 174.830 175.172 -0.342 RESID 1 (M): CA 54.790 54.790 55.982 -1.192 RESID 1 (M): CB 32.640 32.640 32.896 -0.256 RESID 1 (M): H 8.370 8.370 8.493 -0.123 RESID 2 (S): N 116.400 116.400 119.214 -2.814 RESID 2 (S): HA 5.030 5.030 5.183 -0.153 RESID 2 (S): C 174.330 174.330 173.433 0.897 RESID 2 (S): CA 57.320 57.320 57.340 -0.021 RESID 2 (S): CB 64.790 64.790 66.019 -1.229 RESID 2 (S): H 7.990 7.990 8.397 -0.407 RESID 3 (E): N 123.670 123.670 123.022 0.648 RESID 3 (E): HA 5.250 5.250 5.473 -0.223 RESID 3 (E): C 172.980 172.980 174.136 -1.156 RESID 3 (E): CA 55.390 55.390 55.607 -0.217 RESID 3 (E): CB 33.910 33.910 34.717 -0.807 RESID 3 (E): H 9.430 9.430 8.803 0.627 RESID 4 (L): N 125.350 125.350 124.676 0.674 RESID 4 (L): HA 4.870 4.870 4.895 -0.025 RESID 4 (L): C 174.000 174.000 174.599 -0.599 RESID 4 (L): CA 53.020 53.020 53.857 -0.837 RESID 4 (L): CB 46.040 46.040 45.666 0.374 RESID 4 (L): H 8.930 8.930 8.454 0.476 RESID 5 (K): N 124.640 124.640 126.966 -2.326 RESID 5 (K): HA 5.360 5.360 5.035 0.325 RESID 5 (K): C 175.660 175.660 175.402 0.258 RESID 5 (K): CA 54.940 54.940 55.198 -0.258 RESID 5 (K): CB 34.280 34.280 33.796 0.484 RESID 5 (K): H 8.840 8.840 8.441 0.399 RESID 6 (L): N 123.460 123.460 125.025 -1.565 RESID 6 (L): HA 5.430 5.430 5.180 0.250 RESID 6 (L): C 174.630 174.630 175.234 -0.604 RESID 6 (L): CA 52.900 52.900 53.448 -0.548 RESID 6 (L): CB 46.910 46.910 45.589 1.321 RESID 6 (L): H 8.820 8.820 8.285 0.535 RESID 7 (K): N 122.230 122.230 121.441 0.789 RESID 7 (K): HA 5.490 5.490 5.044 0.446 RESID 7 (K): CA 52.270 52.270 53.267 -0.997 RESID 7 (K): CB 37.500 37.500 37.041 0.459 RESID 7 (K): H 9.110 9.110 8.482 0.628 RESID 8 (P): HA 4.100 4.100 4.740 -0.640 RESID 8 (P): CA 62.440 62.440 62.257 0.183 RESID 8 (P): CB 30.640 30.640 32.919 -2.279 RESID 9 (L): N 123.250 123.250 121.552 1.698 RESID 9 (L): HA 4.320 4.320 4.467 -0.147 RESID 9 (L): CA 57.680 57.680 56.679 1.001 RESID 9 (L): CB 38.760 38.760 40.058 -1.298 RESID 9 (L): H 8.490 8.490 7.957 0.533 RESID 10 (P): HA 4.530 4.530 4.405 0.125 RESID 10 (P): CA 62.880 62.880 62.159 0.721 RESID 10 (P): CB 31.420 31.420 32.060 -0.640 RESID 11 (K): N 119.160 119.160 121.476 -2.316 RESID 11 (K): HA 4.110 4.110 4.339 -0.229 RESID 11 (K): C 175.680 175.680 175.757 -0.077 RESID 11 (K): CA 56.210 56.210 55.615 0.595 RESID 11 (K): CB 30.660 30.660 31.018 -0.358 RESID 11 (K): H 8.180 8.180 8.362 -0.182 RESID 12 (V): N 121.820 121.820 123.081 -1.261 RESID 12 (V): HA 4.280 4.280 4.291 -0.011 RESID 12 (V): C 173.690 173.690 174.610 -0.920 RESID 12 (V): CA 59.830 59.830 60.643 -0.813 RESID 12 (V): CB 34.550 34.550 35.117 -0.567 RESID 12 (V): H 7.530 7.530 8.094 -0.564 RESID 13 (E): N 125.610 125.610 124.988 0.622 RESID 13 (E): HA 4.330 4.330 4.499 -0.169 RESID 13 (E): C 175.390 175.390 175.090 0.300 RESID 13 (E): CA 55.220 55.220 55.817 -0.597 RESID 13 (E): CB 29.970 29.970 30.025 -0.055 RESID 13 (E): H 8.270 8.270 8.423 -0.153 RESID 14 (L): N 125.880 125.880 125.940 -0.060 RESID 14 (L): HA 4.520 4.520 4.511 0.009 RESID 14 (L): CA 51.660 51.660 51.981 -0.321 RESID 14 (L): CB 41.750 41.750 41.719 0.030 RESID 14 (L): H 8.480 8.480 8.339 0.141 RESID 15 (P): HA 4.760 4.760 4.624 0.136 RESID 15 (P): CA 61.330 61.330 61.942 -0.612 RESID 15 (P): CB 31.060 31.060 31.237 -0.177 RESID 16 (P): HA 4.390 4.390 4.251 0.139 RESID 16 (P): CA 64.550 64.550 65.154 -0.604 RESID 16 (P): CB 31.770 31.770 31.791 -0.021 RESID 17 (D): N 115.820 115.820 116.643 -0.823 RESID 17 (D): HA 4.620 4.620 4.617 0.003 RESID 17 (D): C 177.100 177.100 177.299 -0.199 RESID 17 (D): CA 53.890 53.890 53.998 -0.108 RESID 17 (D): CB 39.120 39.120 38.852 0.268 RESID 17 (D): H 8.560 8.560 8.814 -0.254 RESID 18 (F): N 119.610 119.610 121.703 -2.093 RESID 18 (F): HA 4.180 4.180 4.129 0.051 RESID 18 (F): C 176.740 176.740 176.586 0.154 RESID 18 (F): CA 61.020 61.020 61.753 -0.733 RESID 18 (F): CB 39.230 39.230 39.343 -0.113 RESID 18 (F): H 7.940 7.940 7.571 0.369 RESID 19 (V): N 116.370 116.370 118.070 -1.700 RESID 19 (V): HA 3.350 3.350 3.574 -0.224 RESID 19 (V): C 176.400 176.400 177.685 -1.285 RESID 19 (V): CA 66.510 66.510 67.120 -0.610 RESID 19 (V): CB 31.020 31.020 31.363 -0.343 RESID 19 (V): H 8.010 8.010 8.088 -0.078 RESID 20 (D): N 119.190 119.190 119.755 -0.565 RESID 20 (D): HA 4.310 4.310 4.333 -0.023 RESID 20 (D): C 178.360 178.360 178.597 -0.237 RESID 20 (D): CA 57.110 57.110 57.620 -0.510 RESID 20 (D): CB 40.450 40.450 40.738 -0.288 RESID 20 (D): H 7.420 7.420 7.485 -0.065 RESID 21 (V): N 119.830 119.830 120.256 -0.426 RESID 21 (V): HA 3.510 3.510 3.575 -0.065 RESID 21 (V): C 178.100 178.100 178.082 0.018 RESID 21 (V): CA 65.570 65.570 66.138 -0.568 RESID 21 (V): CB 31.410 31.410 31.437 -0.027 RESID 21 (V): H 7.190 7.190 7.326 -0.136 RESID 22 (I): N 118.490 118.490 119.042 -0.552 RESID 22 (I): HA 3.170 3.170 3.426 -0.256 RESID 22 (I): C 176.660 176.660 178.054 -1.394 RESID 22 (I): CA 65.220 65.220 63.688 1.532 RESID 22 (I): CB 37.500 37.500 36.213 1.287 RESID 22 (I): H 7.660 7.660 7.492 0.168 RESID 23 (R): N 118.260 118.260 120.403 -2.143 RESID 23 (R): HA 3.380 3.380 3.914 -0.534 RESID 23 (R): C 178.060 178.060 178.847 -0.787 RESID 23 (R): CA 60.570 60.570 59.963 0.607 RESID 23 (R): CB 30.070 30.070 30.087 -0.017 RESID 23 (R): H 7.830 7.830 7.728 0.102 RESID 24 (I): N 116.750 116.750 117.646 -0.896 RESID 24 (I): HA 3.720 3.720 3.698 0.022 RESID 24 (I): C 179.090 179.090 177.116 1.974 RESID 24 (I): CA 64.060 64.060 64.594 -0.534 RESID 24 (I): CB 38.030 38.030 37.903 0.127 RESID 24 (I): H 7.350 7.350 7.489 -0.139 RESID 25 (K): N 118.700 118.700 118.313 0.387 RESID 25 (K): HA 4.090 4.090 3.977 0.113 RESID 25 (K): C 178.560 178.560 178.419 0.141 RESID 25 (K): CA 57.650 57.650 58.506 -0.856 RESID 25 (K): CB 32.090 32.090 32.707 -0.617 RESID 25 (K): H 7.880 7.880 7.487 0.393 RESID 26 (L): N 116.380 116.380 118.617 -2.237 RESID 26 (L): HA 4.230 4.230 4.169 0.061 RESID 26 (L): C 175.880 175.880 177.117 -1.237 RESID 26 (L): CA 54.090 54.090 55.817 -1.727 RESID 26 (L): CB 43.310 43.310 42.774 0.536 RESID 26 (L): H 7.860 7.860 7.849 0.011 RESID 27 (Q): N 119.210 119.210 117.080 2.130 RESID 27 (Q): HA 3.530 3.530 3.807 -0.277 RESID 27 (Q): C 177.480 177.480 177.087 0.393 RESID 27 (Q): CA 58.370 58.370 57.399 0.971 RESID 27 (Q): CB 28.300 28.300 28.689 -0.389 RESID 27 (Q): H 7.190 7.190 7.596 -0.406 RESID 28 (G): N 113.490 113.490 113.595 -0.105 RESID 28 (G): C 174.070 174.070 174.365 -0.295 RESID 28 (G): CA 45.280 45.280 44.884 0.396 RESID 28 (G): H 8.940 8.940 8.768 0.172 RESID 29 (K): N 122.060 122.060 122.608 -0.548 RESID 29 (K): HA 4.400 4.400 4.604 -0.204 RESID 29 (K): C 175.560 175.560 175.525 0.035 RESID 29 (K): CA 55.660 55.660 55.311 0.349 RESID 29 (K): CB 32.870 32.870 34.022 -1.152 RESID 29 (K): H 8.350 8.350 7.798 0.552 RESID 30 (T): N 118.150 118.150 117.183 0.967 RESID 30 (T): HA 5.330 5.330 5.044 0.286 RESID 30 (T): C 174.860 174.860 174.295 0.565 RESID 30 (T): CA 62.040 62.040 61.841 0.199 RESID 30 (T): CB 69.420 69.420 69.904 -0.484 RESID 30 (T): H 8.410 8.410 8.290 0.120 RESID 31 (V): N 122.510 122.510 121.060 1.450 RESID 31 (V): HA 4.570 4.570 4.586 -0.016 RESID 31 (V): C 172.970 172.970 173.768 -0.798 RESID 31 (V): CA 59.450 59.450 59.867 -0.417 RESID 31 (V): CB 35.880 35.880 34.853 1.027 RESID 31 (V): H 9.140 9.140 8.879 0.261 RESID 32 (R): N 120.640 120.640 121.709 -1.069 RESID 32 (R): HA 4.750 4.750 4.797 -0.047 RESID 32 (R): C 175.650 175.650 175.308 0.342 RESID 32 (R): CA 53.650 53.650 54.402 -0.752 RESID 32 (R): CB 33.870 33.870 34.474 -0.604 RESID 32 (R): H 8.420 8.420 8.832 -0.412 RESID 33 (T): N 118.590 118.590 116.979 1.611 RESID 33 (T): HA 3.410 3.410 3.872 -0.462 RESID 33 (T): C 175.020 175.020 175.975 -0.955 RESID 33 (T): CA 65.660 65.660 64.627 1.033 RESID 33 (T): CB 69.400 69.400 68.522 0.878 RESID 33 (T): H 8.370 8.370 8.491 -0.121 RESID 34 (G): N 117.350 117.350 115.940 1.410 RESID 34 (G): C 174.350 174.350 174.440 -0.090 RESID 34 (G): CA 45.000 45.000 44.843 0.157 RESID 34 (G): H 9.090 9.090 8.662 0.428 RESID 35 (D): N 122.240 122.240 122.590 -0.350 RESID 35 (D): HA 4.470 4.470 4.725 -0.255 RESID 35 (D): C 174.570 174.570 175.304 -0.734 RESID 35 (D): CA 55.570 55.570 55.441 0.128 RESID 35 (D): CB 41.680 41.680 41.740 -0.060 RESID 35 (D): H 8.010 8.010 7.770 0.240 RESID 36 (V): N 119.860 119.860 121.282 -1.422 RESID 36 (V): HA 4.950 4.950 4.749 0.201 RESID 36 (V): C 176.330 176.330 175.910 0.420 RESID 36 (V): CA 61.710 61.710 61.268 0.442 RESID 36 (V): CB 32.900 32.900 33.580 -0.680 RESID 36 (V): H 8.330 8.330 8.348 -0.018 RESID 37 (I): N 124.990 124.990 127.834 -2.844 RESID 37 (I): HA 4.630 4.630 4.506 0.124 RESID 37 (I): C 174.400 174.400 174.875 -0.475 RESID 37 (I): CA 58.990 58.990 60.474 -1.484 RESID 37 (I): CB 41.810 41.810 41.082 0.728 RESID 37 (I): H 9.160 9.160 8.706 0.454 RESID 38 (G): N 112.060 112.060 112.916 -0.856 RESID 38 (G): C 172.920 172.920 173.651 -0.731 RESID 38 (G): CA 44.580 44.580 44.313 0.267 RESID 38 (G): H 8.660 8.660 8.478 0.182 RESID 39 (I): N 123.220 123.220 125.063 -1.843 RESID 39 (I): HA 4.370 4.370 4.410 -0.040 RESID 39 (I): C 174.500 174.500 175.007 -0.507 RESID 39 (I): CA 59.550 59.550 60.592 -1.042 RESID 39 (I): CB 41.300 41.300 41.712 -0.412 RESID 39 (I): H 8.810 8.810 8.460 0.350 RESID 40 (S): N 121.430 121.430 121.240 0.190 RESID 40 (S): HA 4.830 4.830 4.640 0.190 RESID 40 (S): C 174.130 174.130 173.973 0.157 RESID 40 (S): CA 57.770 57.770 58.194 -0.424 RESID 40 (S): CB 63.040 63.040 63.658 -0.618 RESID 40 (S): H 8.540 8.540 8.676 -0.136 RESID 41 (I): N 127.060 127.060 128.731 -1.671 RESID 41 (I): HA 4.290 4.290 4.443 -0.153 RESID 41 (I): C 175.280 175.280 175.727 -0.447 RESID 41 (I): CA 60.250 60.250 60.767 -0.516 RESID 41 (I): CB 39.840 39.840 40.091 -0.251 RESID 41 (I): H 8.930 8.930 8.678 0.253 RESID 42 (L): N 126.770 126.770 129.594 -2.824 RESID 42 (L): HA 3.890 3.890 3.927 -0.037 RESID 42 (L): C 177.130 177.130 177.067 0.063 RESID 42 (L): CA 55.560 55.560 55.512 0.048 RESID 42 (L): CB 39.370 39.370 41.160 -1.790 RESID 42 (L): H 9.380 9.380 9.167 0.213 RESID 43 (G): N 103.820 103.820 105.252 -1.432 RESID 43 (G): C 173.690 173.690 174.113 -0.423 RESID 43 (G): CA 45.340 45.340 45.251 0.089 RESID 43 (G): H 8.310 8.310 8.885 -0.575 RESID 44 (K): N 121.160 121.160 122.932 -1.772 RESID 44 (K): HA 4.560 4.560 4.494 0.066 RESID 44 (K): C 174.550 174.550 175.196 -0.646 RESID 44 (K): CA 54.140 54.140 55.386 -1.246 RESID 44 (K): CB 34.620 34.620 33.522 1.098 RESID 44 (K): H 7.730 7.730 7.594 0.136 RESID 45 (E): N 124.090 124.090 126.278 -2.188 RESID 45 (E): HA 4.280 4.280 4.468 -0.188 RESID 45 (E): C 175.730 175.730 175.850 -0.120 RESID 45 (E): CA 56.730 56.730 56.097 0.633 RESID 45 (E): CB 30.070 30.070 30.510 -0.440 RESID 45 (E): H 8.490 8.490 8.678 -0.188 RESID 46 (V): N 129.960 129.960 127.219 2.741 RESID 46 (V): HA 4.030 4.030 4.374 -0.344 RESID 46 (V): C 174.610 174.610 173.805 0.805 RESID 46 (V): CA 61.680 61.680 59.954 1.726 RESID 46 (V): CB 33.880 33.880 34.900 -1.020 RESID 46 (V): H 8.920 8.920 8.607 0.313 RESID 47 (K): N 124.790 124.790 128.047 -3.257 RESID 47 (K): HA 5.120 5.120 4.865 0.255 RESID 47 (K): C 175.380 175.380 175.471 -0.091 RESID 47 (K): CA 55.200 55.200 55.382 -0.182 RESID 47 (K): CB 34.670 34.670 33.868 0.802 RESID 47 (K): H 7.860 7.860 8.413 -0.553 RESID 48 (F): N 118.270 118.270 123.490 -5.220 RESID 48 (F): HA 4.960 4.960 4.894 0.066 RESID 48 (F): C 173.950 173.950 174.645 -0.695 RESID 48 (F): CA 55.910 55.910 56.959 -1.049 RESID 48 (F): CB 42.950 42.950 41.879 1.071 RESID 48 (F): H 9.270 9.270 8.898 0.372 RESID 49 (K): N 121.960 121.960 123.269 -1.309 RESID 49 (K): HA 4.910 4.910 4.897 0.013 RESID 49 (K): C 176.230 176.230 175.587 0.643 RESID 49 (K): CA 53.910 53.910 54.625 -0.715 RESID 49 (K): CB 35.170 35.170 36.109 -0.940 RESID 49 (K): H 9.170 9.170 8.636 0.534 RESID 50 (V): N 127.140 127.140 126.810 0.330 RESID 50 (V): HA 4.170 4.170 4.020 0.150 RESID 50 (V): C 175.500 175.500 176.381 -0.881 RESID 50 (V): CA 61.980 61.980 63.486 -1.506 RESID 50 (V): CB 29.490 29.490 30.849 -1.359 RESID 50 (V): H 9.400 9.400 8.261 1.139 RESID 51 (V): N 132.840 132.840 129.978 2.862 RESID 51 (V): HA 3.650 3.650 3.873 -0.223 RESID 51 (V): C 176.440 176.440 176.090 0.350 RESID 51 (V): CA 64.930 64.930 64.992 -0.062 RESID 51 (V): CB 32.130 32.130 32.380 -0.250 RESID 51 (V): H 8.390 8.390 8.512 -0.122 RESID 52 (Q): N 114.500 114.500 115.395 -0.895 RESID 52 (Q): HA 4.270 4.270 4.587 -0.317 RESID 52 (Q): C 172.290 172.290 173.425 -1.135 RESID 52 (Q): CA 56.640 56.640 55.513 1.127 RESID 52 (Q): CB 32.630 32.630 32.669 -0.039 RESID 52 (Q): H 7.470 7.470 7.523 -0.053 RESID 53 (A): N 131.410 131.410 127.772 3.638 RESID 53 (A): HA 4.830 4.830 4.814 0.016 RESID 53 (A): C 174.270 174.270 175.470 -1.200 RESID 53 (A): CA 50.800 50.800 50.632 0.168 RESID 53 (A): CB 20.100 20.100 21.614 -1.514 RESID 53 (A): H 8.200 8.200 8.320 -0.120 RESID 54 (Y): N 124.140 124.140 124.791 -0.651 RESID 54 (Y): HA 4.540 4.540 4.964 -0.424 RESID 54 (Y): CA 54.270 54.270 55.714 -1.444 RESID 54 (Y): CB 41.360 41.360 41.963 -0.603 RESID 54 (Y): H 8.860 8.860 8.526 0.334 RESID 55 (P): HA 4.120 4.120 4.314 -0.194 RESID 55 (P): CA 63.450 63.450 62.327 1.123 RESID 55 (P): CB 34.170 34.170 33.084 1.086 RESID 56 (S): N 106.200 106.200 114.545 -8.345 RESID 56 (S): HA 4.720 4.720 4.867 -0.147 RESID 56 (S): CA 54.250 54.250 55.981 -1.731 RESID 56 (S): CB 64.530 64.530 64.508 0.022 RESID 56 (S): H 7.380 7.380 8.081 -0.701 RESID 57 (P): HA 4.880 4.880 4.449 0.431 RESID 57 (P): CA 62.990 62.990 62.859 0.131 RESID 57 (P): CB 35.220 35.220 32.584 2.636 RESID 58 (L): N 120.480 120.480 123.227 -2.747 RESID 58 (L): HA 4.430 4.430 4.689 -0.259 RESID 58 (L): C 174.570 174.570 175.382 -0.812 RESID 58 (L): CA 53.900 53.900 53.928 -0.028 RESID 58 (L): CB 44.210 44.210 45.463 -1.253 RESID 58 (L): H 8.960 8.960 8.358 0.602 RESID 59 (R): N 125.180 125.180 125.762 -0.582 RESID 59 (R): HA 4.930 4.930 4.496 0.434 RESID 59 (R): C 175.460 175.460 175.339 0.121 RESID 59 (R): CA 54.040 54.040 55.132 -1.092 RESID 59 (R): CB 30.550 30.550 31.344 -0.794 RESID 59 (R): H 8.130 8.130 8.564 -0.434 RESID 60 (V): N 128.170 128.170 127.759 0.411 RESID 60 (V): HA 3.410 3.410 3.999 -0.589 RESID 60 (V): C 175.460 175.460 174.416 1.044 RESID 60 (V): CA 65.210 65.210 63.501 1.709 RESID 60 (V): CB 29.840 29.840 32.035 -2.195 RESID 60 (V): H 8.450 8.450 8.205 0.245 RESID 61 (E): N 127.670 127.670 127.214 0.456 RESID 61 (E): HA 4.870 4.870 4.568 0.302 RESID 61 (E): C 176.960 176.960 176.457 0.503 RESID 61 (E): CA 54.330 54.330 53.973 0.357 RESID 61 (E): CB 33.280 33.280 33.147 0.133 RESID 61 (E): H 8.620 8.620 7.932 0.688 RESID 62 (D): N 121.140 121.140 123.995 -2.855 RESID 62 (D): HA 4.150 4.150 4.280 -0.130 RESID 62 (D): C 177.460 177.460 176.870 0.590 RESID 62 (D): CA 57.620 57.620 57.654 -0.034 RESID 62 (D): CB 40.360 40.360 41.011 -0.651 RESID 62 (D): H 8.700 8.700 8.892 -0.192 RESID 63 (R): N 112.890 112.890 115.987 -3.097 RESID 63 (R): HA 4.280 4.280 4.313 -0.033 RESID 63 (R): C 176.510 176.510 176.537 -0.027 RESID 63 (R): CA 55.450 55.450 56.370 -0.920 RESID 63 (R): CB 29.990 29.990 29.976 0.014 RESID 63 (R): H 7.760 7.760 7.859 -0.099 RESID 64 (T): N 120.650 120.650 117.728 2.922 RESID 64 (T): HA 4.020 4.020 4.362 -0.342 RESID 64 (T): C 173.810 173.810 173.979 -0.169 RESID 64 (T): CA 64.060 64.060 62.993 1.067 RESID 64 (T): CB 69.350 69.350 70.112 -0.762 RESID 64 (T): H 7.700 7.700 7.710 -0.010 RESID 65 (K): N 130.950 130.950 126.671 4.279 RESID 65 (K): HA 4.270 4.270 4.472 -0.202 RESID 65 (K): C 174.560 174.560 175.095 -0.535 RESID 65 (K): CA 56.280 56.280 55.837 0.444 RESID 65 (K): CB 33.120 33.120 33.497 -0.377 RESID 65 (K): H 8.520 8.520 8.148 0.372 RESID 66 (I): N 128.020 128.020 127.226 0.794 RESID 66 (I): HA 4.850 4.850 4.738 0.112 RESID 66 (I): C 174.650 174.650 175.890 -1.240 RESID 66 (I): CA 59.820 59.820 60.237 -0.417 RESID 66 (I): CB 38.280 38.280 39.958 -1.678 RESID 66 (I): H 8.430 8.430 8.554 -0.124 RESID 67 (T): N 123.870 123.870 122.865 1.005 RESID 67 (T): HA 4.470 4.470 4.730 -0.260 RESID 67 (T): C 172.760 172.760 172.875 -0.115 RESID 67 (T): CA 60.740 60.740 61.264 -0.524 RESID 67 (T): CB 71.320 71.320 70.959 0.361 RESID 67 (T): H 8.870 8.870 8.552 0.318 RESID 68 (L): N 127.070 127.070 126.486 0.584 RESID 68 (L): HA 5.140 5.140 5.003 0.137 RESID 68 (L): C 176.610 176.610 176.940 -0.330 RESID 68 (L): CA 53.280 53.280 54.276 -0.996 RESID 68 (L): CB 42.600 42.600 43.227 -0.628 RESID 68 (L): H 8.820 8.820 8.626 0.194 RESID 69 (V): N 124.120 124.120 126.014 -1.894 RESID 69 (V): HA 4.260 4.260 4.358 -0.098 RESID 69 (V): CA 61.350 61.350 61.911 -0.561 RESID 69 (V): CB 32.790 32.790 32.740 0.050 RESID 69 (V): H 8.800 8.800 8.500 0.300 RESID 70 (T): N 114.500 114.500 117.877 -3.377 RESID 70 (T): HA 4.410 4.410 4.651 -0.241 RESID 70 (T): CA 60.800 60.800 60.490 0.310 RESID 70 (T): CB 69.650 69.650 70.462 -0.812 RESID 70 (T): H 8.160 8.160 8.312 -0.152 RESID 72 (P): HA 3.930 3.930 4.518 -0.588 RESID 72 (P): CA 64.520 64.520 63.485 1.035 RESID 72 (P): CB 34.140 34.140 32.159 1.981 RESID 73 (V): N 117.500 117.500 119.343 -1.843 RESID 73 (V): HA 4.520 4.520 4.349 0.171 RESID 73 (V): C 174.100 174.100 175.257 -1.157 RESID 73 (V): CA 60.010 60.010 60.299 -0.289 RESID 73 (V): CB 33.330 33.330 32.738 0.592 RESID 73 (V): H 7.410 7.410 7.592 -0.182 RESID 74 (D): N 124.500 124.500 122.875 1.625 RESID 74 (D): HA 4.910 4.910 4.849 0.061 RESID 74 (D): C 174.000 174.000 175.266 -1.266 RESID 74 (D): CA 53.450 53.450 53.427 0.023 RESID 74 (D): CB 43.350 43.350 41.443 1.907 RESID 74 (D): H 8.290 8.290 8.366 -0.076 RESID 75 (V): N 122.400 122.400 124.436 -2.036 RESID 75 (V): HA 4.690 4.690 4.330 0.360 RESID 75 (V): C 174.600 174.600 175.190 -0.590 RESID 75 (V): CA 61.200 61.200 61.279 -0.079 RESID 75 (V): CB 33.330 33.330 32.831 0.499 RESID 75 (V): H 7.780 7.780 8.437 -0.657 RESID 76 (L): N 130.300 130.300 127.921 2.379 RESID 76 (L): HA 4.720 4.720 4.601 0.119 RESID 76 (L): C 174.400 174.400 176.119 -1.719 RESID 76 (L): CA 53.630 53.630 54.554 -0.924 RESID 76 (L): CB 44.960 44.960 43.885 1.075 RESID 76 (L): H 9.200 9.200 8.423 0.777 RESID 77 (E): N 118.600 118.600 122.954 -4.354 RESID 77 (E): HA 5.320 5.320 4.518 0.802 RESID 77 (E): C 174.900 174.900 175.064 -0.164 RESID 77 (E): CA 54.090 54.090 55.786 -1.696 RESID 77 (E): CB 34.200 34.200 31.881 2.319 RESID 77 (E): H 8.010 8.010 8.528 -0.518 RESID 78 (A): N 124.500 124.500 125.199 -0.699 RESID 78 (A): HA 4.640 4.640 4.536 0.104 RESID 78 (A): C 175.500 175.500 176.832 -1.332 RESID 78 (A): CA 50.680 50.680 51.416 -0.736 RESID 78 (A): CB 20.810 20.810 20.317 0.493 RESID 78 (A): H 8.800 8.800 8.247 0.553 RESID 79 (K): HA 4.480 4.480 4.328 0.152 RESID 79 (K): C 174.700 174.700 175.607 -0.907 RESID 79 (K): CA 56.100 56.100 56.430 -0.330 RESID 79 (K): CB 30.940 30.940 32.671 -1.731 RESID 80 (I): N 127.300 127.300 124.543 2.757 RESID 80 (I): HA 4.080 4.080 4.247 -0.167 RESID 80 (I): C 172.700 172.700 174.958 -2.258 RESID 80 (I): CA 59.940 59.940 60.234 -0.294 RESID 80 (I): CB 40.930 40.930 38.547 2.383 RESID 80 (I): H 7.380 7.380 8.546 -1.166 RESID 81 (K): HA 4.280 4.280 4.542 -0.262 RESID 81 (K): CA 56.120 56.120 55.835 0.285 RESID 81 (K): CB 32.750 32.750 33.092 -0.342 RESID 82 (G): N 113.000 113.000 111.913 1.087 RESID 82 (G): C 174.600 174.600 174.128 0.472 RESID 82 (G): CA 46.870 46.870 44.633 2.237 RESID 82 (G): H 8.210 8.210 8.728 -0.518 RESID 83 (I): N 121.200 121.200 119.041 2.159 RESID 83 (I): HA 3.340 3.340 3.871 -0.531 RESID 83 (I): C 175.000 175.000 176.326 -1.326 RESID 83 (I): CA 64.710 64.710 62.155 2.555 RESID 83 (I): CB 37.490 37.490 37.932 -0.442 RESID 83 (I): H 8.350 8.350 8.085 0.265 RESID 84 (K): N 129.400 129.400 128.528 0.872 RESID 84 (K): HA 4.490 4.490 4.386 0.104 RESID 84 (K): C 175.000 175.000 176.232 -1.232 RESID 84 (K): CA 56.070 56.070 56.964 -0.894 RESID 84 (K): CB 34.490 34.490 34.198 0.292 RESID 84 (K): H 9.160 9.160 8.661 0.499 RESID 85 (D): N 117.500 117.500 117.192 0.308 RESID 85 (D): HA 4.780 4.780 4.895 -0.115 RESID 85 (D): C 173.200 173.200 173.810 -0.610 RESID 85 (D): CA 53.090 53.090 53.960 -0.870 RESID 85 (D): CB 44.490 44.490 45.439 -0.949 RESID 85 (D): H 7.990 7.990 7.842 0.148 RESID 86 (V): N 119.400 119.400 121.266 -1.866 RESID 86 (V): HA 5.170 5.170 4.501 0.669 RESID 86 (V): C 172.500 172.500 174.988 -2.488 RESID 86 (V): CA 59.750 59.750 60.970 -1.220 RESID 86 (V): CB 35.160 35.160 34.090 1.070 RESID 86 (V): H 8.210 8.210 8.397 -0.187 RESID 87 (I): N 127.100 127.100 128.015 -0.915 RESID 87 (I): HA 4.210 4.210 4.479 -0.269 RESID 87 (I): C 173.600 173.600 174.582 -0.982 RESID 87 (I): CA 60.470 60.470 60.103 0.367 RESID 87 (I): CB 41.490 41.490 40.242 1.248 RESID 87 (I): H 9.190 9.190 8.693 0.497 RESID 88 (L): N 125.700 125.700 127.915 -2.215 RESID 88 (L): HA 5.040 5.040 4.674 0.366 RESID 88 (L): C 174.500 174.500 175.831 -1.331 RESID 88 (L): CA 52.940 52.940 54.150 -1.210 RESID 88 (L): CB 43.510 43.510 43.597 -0.087 RESID 88 (L): H 7.840 7.840 8.491 -0.651 RESID 89 (D): N 127.800 127.800 123.431 4.369 RESID 89 (D): HA 4.770 4.770 5.006 -0.236 RESID 89 (D): C 174.100 174.100 176.274 -2.174 RESID 89 (D): CA 52.620 52.620 52.464 0.156 RESID 89 (D): CB 44.070 44.070 44.617 -0.547 RESID 89 (D): H 8.280 8.280 8.732 -0.452 RESID 90 (E): N 122.400 122.400 123.991 -1.591 RESID 90 (E): HA 3.850 3.850 4.039 -0.189 RESID 90 (E): CA 58.830 58.830 59.166 -0.336 RESID 90 (E): CB 29.410 29.410 29.888 -0.478 RESID 90 (E): H 8.980 8.980 8.733 0.247 RESID 91 (N): HA 4.280 4.280 4.850 -0.570 RESID 91 (N): C 173.600 173.600 174.015 -0.415 RESID 91 (N): CA 54.160 54.160 52.081 2.079 RESID 91 (N): CB 39.900 39.900 39.174 0.726 RESID 92 (L): N 117.400 117.400 120.365 -2.965 RESID 92 (L): HA 5.030 5.030 4.640 0.390 RESID 92 (L): C 174.700 174.700 173.796 0.904 RESID 92 (L): CA 53.700 53.700 55.623 -1.923 RESID 92 (L): CB 47.250 47.250 46.080 1.170 RESID 92 (L): H 7.110 7.110 7.781 -0.671 RESID 93 (I): N 121.300 121.300 122.676 -1.376 RESID 93 (I): HA 4.450 4.450 4.534 -0.084 RESID 93 (I): C 174.000 174.000 174.145 -0.145 RESID 93 (I): CA 60.970 60.970 60.671 0.299 RESID 93 (I): CB 40.630 40.630 40.981 -0.351 RESID 93 (I): H 8.450 8.450 8.632 -0.182 RESID 94 (V): N 128.000 128.000 127.705 0.295 RESID 94 (V): HA 4.840 4.840 4.902 -0.062 RESID 94 (V): C 174.000 174.000 174.553 -0.553 RESID 94 (V): CA 61.100 61.100 60.995 0.105 RESID 94 (V): CB 32.120 32.120 34.058 -1.938 RESID 94 (V): H 8.970 8.970 8.404 0.566 RESID 95 (V): N 127.700 127.700 126.623 1.077 RESID 95 (V): HA 4.670 4.670 4.607 0.063 RESID 95 (V): C 173.300 173.300 174.680 -1.380 RESID 95 (V): CA 60.840 60.840 60.946 -0.106 RESID 95 (V): CB 34.240 34.240 34.725 -0.485 RESID 95 (V): H 9.420 9.420 8.592 0.828 RESID 96 (I): N 126.000 126.000 127.629 -1.629 RESID 96 (I): HA 5.220 5.220 4.929 0.291 RESID 96 (I): C 177.100 177.100 175.771 1.329 RESID 96 (I): CA 59.570 59.570 59.948 -0.378 RESID 96 (I): CB 40.750 40.750 40.114 0.636 RESID 96 (I): H 8.460 8.460 8.779 -0.319 RESID 97 (T): N 118.100 118.100 118.383 -0.283 RESID 97 (T): HA 5.250 5.250 4.856 0.394 RESID 97 (T): C 176.300 176.300 175.697 0.603 RESID 97 (T): CA 59.650 59.650 59.766 -0.116 RESID 97 (T): CB 71.890 71.890 71.543 0.346 RESID 97 (T): H 9.050 9.050 8.532 0.518 RESID 98 (E): N 120.100 120.100 122.805 -2.705 RESID 98 (E): HA 4.120 4.120 3.932 0.188 RESID 98 (E): C 176.200 176.200 177.662 -1.462 RESID 98 (E): CA 57.890 57.890 59.873 -1.983 RESID 98 (E): CB 29.530 29.530 29.788 -0.258 RESID 98 (E): H 9.220 9.220 8.133 1.087 RESID 99 (E): HA 4.150 4.150 4.316 -0.166 RESID 99 (E): C 174.200 174.200 175.781 -1.581 RESID 99 (E): CA 58.210 58.210 56.096 2.114 RESID 99 (E): CB 29.870 29.870 28.522 1.348 RESID 100 (N): N 113.200 113.200 114.092 -0.892 RESID 100 (N): HA 4.110 4.110 4.389 -0.279 RESID 100 (N): C 173.700 173.700 173.516 0.184 RESID 100 (N): CA 54.400 54.400 54.601 -0.201 RESID 100 (N): CB 35.860 35.860 36.301 -0.441 RESID 100 (N): H 8.020 8.020 8.106 -0.086 RESID 101 (E): N 115.500 115.500 118.095 -2.595 RESID 101 (E): HA 5.150 5.150 4.801 0.349 RESID 101 (E): C 174.900 174.900 174.281 0.619 RESID 101 (E): CA 55.050 55.050 55.108 -0.059 RESID 101 (E): CB 31.400 31.400 33.542 -2.142 RESID 101 (E): H 7.230 7.230 7.342 -0.112 RESID 102 (V): N 122.700 122.700 124.418 -1.718 RESID 102 (V): HA 4.920 4.920 4.657 0.263 RESID 102 (V): C 173.700 173.700 174.527 -0.827 RESID 102 (V): CA 60.920 60.920 61.448 -0.528 RESID 102 (V): CB 33.810 33.810 33.459 0.351 RESID 102 (V): H 8.710 8.710 8.792 -0.082 RESID 103 (L): N 127.300 127.300 127.891 -0.591 RESID 103 (L): HA 4.300 4.300 4.760 -0.460 RESID 103 (L): C 174.500 174.500 175.403 -0.903 RESID 103 (L): CA 53.820 53.820 53.759 0.061 RESID 103 (L): H 9.140 9.140 8.467 0.673 RESID 104 (I): N 122.200 122.200 121.425 0.775 RESID 104 (I): HA 4.740 4.740 4.708 0.032 RESID 104 (I): C 173.600 173.600 174.474 -0.874 RESID 104 (I): CA 60.220 60.220 60.383 -0.163 RESID 104 (I): CB 39.150 39.150 39.758 -0.608 RESID 104 (I): H 8.470 8.470 8.160 0.310 RESID 105 (F): N 126.600 126.600 125.048 1.552 RESID 105 (F): HA 5.570 5.570 5.726 -0.156 RESID 105 (F): C 175.800 175.800 175.221 0.579 RESID 105 (F): CA 55.450 55.450 55.689 -0.239 RESID 105 (F): CB 43.670 43.670 42.570 1.100 RESID 105 (F): H 9.330 9.330 9.030 0.300 RESID 106 (N): N 116.000 116.000 118.450 -2.450 RESID 106 (N): HA 5.470 5.470 4.991 0.479 RESID 106 (N): C 176.700 176.700 177.011 -0.311 RESID 106 (N): CA 50.500 50.500 51.197 -0.697 RESID 106 (N): CB 38.600 38.600 39.431 -0.831 RESID 106 (N): H 7.710 7.710 8.300 -0.590 RESID 107 (Q): N 114.500 114.500 119.696 -5.196 RESID 107 (Q): HA 3.890 3.890 4.032 -0.142 RESID 107 (Q): C 173.700 173.700 175.982 -2.282 RESID 107 (Q): CA 57.510 57.510 59.120 -1.611 RESID 107 (Q): CB 27.090 27.090 28.372 -1.282 RESID 107 (Q): H 8.040 8.040 8.762 -0.722 RESID 108 (N): N 115.800 115.800 115.935 -0.135 RESID 108 (N): HA 4.670 4.670 4.615 0.055 RESID 108 (N): C 173.600 173.600 174.955 -1.355 RESID 108 (N): CA 52.090 52.090 52.757 -0.667 RESID 108 (N): CB 38.860 38.860 38.337 0.523 RESID 108 (N): H 7.440 7.440 8.073 -0.633 RESID 109 (L): N 115.200 115.200 118.420 -3.220 RESID 109 (L): HA 3.530 3.530 3.796 -0.266 RESID 109 (L): C 174.700 174.700 175.064 -0.364 RESID 109 (L): CA 55.770 55.770 56.160 -0.390 RESID 109 (L): CB 38.700 38.700 40.058 -1.358 RESID 109 (L): H 8.220 8.220 7.622 0.598 RESID 110 (E): N 117.600 117.600 119.155 -1.555 RESID 110 (E): HA 4.420 4.420 4.696 -0.276 RESID 110 (E): C 175.800 175.800 175.847 -0.047 RESID 110 (E): CA 55.180 55.180 55.017 0.163 RESID 110 (E): CB 28.820 28.820 32.163 -3.343 RESID 110 (E): H 7.550 7.550 8.270 -0.720 RESID 111 (E): N 125.900 125.900 122.486 3.414 RESID 111 (E): HA 3.830 3.830 4.068 -0.238 RESID 111 (E): C 175.400 175.400 176.024 -0.624 RESID 111 (E): CA 56.640 56.640 57.739 -1.099 RESID 111 (E): CB 30.620 30.620 29.772 0.848 RESID 111 (E): H 8.350 8.350 8.929 -0.579 RESID 112 (L): N 128.000 128.000 126.565 1.435 RESID 112 (L): HA 4.270 4.270 4.474 -0.204 RESID 112 (L): C 176.100 176.100 176.477 -0.377 RESID 112 (L): CA 55.030 55.030 55.470 -0.440 RESID 112 (L): CB 42.770 42.770 44.133 -1.363 RESID 112 (L): H 9.110 9.110 8.267 0.843 RESID 113 (Y): N 116.300 116.300 119.478 -3.178 RESID 113 (Y): HA 4.330 4.330 4.668 -0.338 RESID 113 (Y): C 171.700 171.700 173.015 -1.315 RESID 113 (Y): CA 57.960 57.960 57.580 0.380 RESID 113 (Y): CB 41.720 41.720 42.132 -0.412 RESID 113 (Y): H 7.250 7.250 7.487 -0.237 RESID 114 (R): N 126.200 126.200 124.668 1.532 RESID 114 (R): HA 5.020 5.020 4.951 0.069 RESID 114 (R): C 173.500 173.500 174.746 -1.246 RESID 114 (R): CA 54.620 54.620 55.041 -0.421 RESID 114 (R): CB 33.450 33.450 33.087 0.363 RESID 114 (R): H 6.560 6.560 7.879 -1.319 RESID 115 (G): N 111.300 111.300 110.964 0.336 RESID 115 (G): C 178.100 178.100 171.174 6.926 RESID 115 (G): CA 44.410 44.410 45.042 -0.632 RESID 115 (G): H 8.320 8.320 8.416 -0.096 RESID 116 (K): HA 4.770 4.770 4.464 0.306 RESID 116 (K): C 174.400 174.400 174.676 -0.276 RESID 116 (K): CA 55.190 55.190 55.272 -0.082 RESID 116 (K): CB 34.340 34.340 34.908 -0.568 RESID 117 (F): N 125.800 125.800 124.253 1.547 RESID 117 (F): HA 4.550 4.550 4.844 -0.294 RESID 117 (F): C 174.000 174.000 176.102 -2.102 RESID 117 (F): CA 56.850 56.850 56.575 0.275 RESID 117 (F): CB 41.160 41.160 40.776 0.384 RESID 117 (F): H 8.090 8.090 8.600 -0.510 RESID 119 (N): HA 4.660 4.660 4.860 -0.200 RESID 119 (N): C 173.500 173.500 174.229 -0.729 RESID 119 (N): CA 52.480 52.480 52.820 -0.340 RESID 119 (N): CB 38.190 38.190 38.419 -0.229 RESID 120 (L): N 120.200 120.200 121.248 -1.048 RESID 120 (L): HA 3.830 3.830 4.022 -0.192 RESID 120 (L): C 175.000 175.000 175.776 -0.776 RESID 120 (L): CA 56.270 56.270 56.361 -0.091 RESID 120 (L): CB 42.770 42.770 42.023 0.747 RESID 120 (L): H 6.900 6.900 7.465 -0.565 RESID 121 (N): N 124.200 124.200 124.896 -0.696 RESID 121 (N): HA 4.890 4.890 4.845 0.045 RESID 121 (N): C 174.300 174.300 175.380 -1.080 RESID 121 (N): CA 53.880 53.880 54.505 -0.625 RESID 121 (N): CB 40.440 40.440 40.755 -0.315 RESID 121 (N): H 8.900 8.900 8.484 0.416 RESID 122 (K): N 115.100 115.100 119.346 -4.246 RESID 122 (K): HA 4.470 4.470 4.610 -0.140 RESID 122 (K): C 172.500 172.500 174.029 -1.529 RESID 122 (K): CA 55.700 55.700 55.629 0.071 RESID 122 (K): CB 35.660 35.660 36.801 -1.141 RESID 122 (K): H 7.410 7.410 7.745 -0.335 RESID 123 (V): N 121.500 121.500 120.879 0.621 RESID 123 (V): HA 4.820 4.820 4.458 0.362 RESID 123 (V): C 173.400 173.400 174.699 -1.299 RESID 123 (V): CA 60.690 60.690 61.260 -0.570 RESID 123 (V): CB 34.150 34.150 33.940 0.210 RESID 123 (V): H 7.730 7.730 8.372 -0.642 RESID 124 (L): N 126.600 126.600 129.798 -3.198 RESID 124 (L): HA 4.720 4.720 4.864 -0.144 RESID 124 (L): C 174.200 174.200 174.237 -0.037 RESID 124 (L): CA 53.380 53.380 54.328 -0.948 RESID 124 (L): CB 45.110 45.110 45.997 -0.887 RESID 124 (L): H 9.060 9.060 8.369 0.691 RESID 125 (V): N 120.300 120.300 124.169 -3.869 RESID 125 (V): HA 4.670 4.670 4.466 0.204 RESID 125 (V): C 174.700 174.700 174.457 0.243 RESID 125 (V): CA 60.290 60.290 60.536 -0.246 RESID 125 (V): CB 34.250 34.250 33.571 0.679 RESID 125 (V): H 8.030 8.030 8.416 -0.386 RESID 126 (R): N 127.100 127.100 127.406 -0.306 RESID 126 (R): HA 4.470 4.470 4.764 -0.294 RESID 126 (R): C 174.400 174.400 175.748 -1.348 RESID 126 (R): CA 55.830 55.830 53.748 2.082 RESID 126 (R): CB 31.300 31.300 32.618 -1.319 RESID 126 (R): H 8.630 8.630 8.443 0.187 RESID 127 (N): HA 4.290 4.290 4.334 -0.044 RESID 127 (N): C 172.600 172.600 174.378 -1.778 RESID 127 (N): CA 56.060 56.060 55.115 0.945 RESID 127 (N): CB 36.950 36.950 38.285 -1.335 RESID 128 (D): N 117.600 117.600 118.619 -1.019 RESID 128 (D): HA 4.450 4.450 4.602 -0.152 RESID 128 (D): C 174.000 174.000 175.466 -1.466 RESID 128 (D): CA 53.520 53.520 55.047 -1.527 RESID 128 (D): CB 39.810 39.810 40.398 -0.588 RESID 128 (D): H 8.560 8.560 8.539 0.021 RESID 129 (L): N 121.500 121.500 119.619 1.881 RESID 129 (L): HA 5.070 5.070 4.611 0.459 RESID 129 (L): C 174.800 174.800 174.655 0.145 RESID 129 (L): CA 53.800 53.800 54.067 -0.267 RESID 129 (L): CB 45.120 45.120 44.982 0.138 RESID 129 (L): H 7.730 7.730 7.603 0.127 RESID 130 (V): N 120.600 120.600 121.525 -0.925 RESID 130 (V): HA 4.710 4.710 4.595 0.115 RESID 130 (V): C 173.500 173.500 173.394 0.106 RESID 130 (V): CA 60.520 60.520 60.193 0.327 RESID 130 (V): CB 33.750 33.750 36.140 -2.390 RESID 130 (V): H 8.410 8.410 7.971 0.439 RESID 131 (V): HA 4.600 4.600 4.685 -0.085 RESID 131 (V): CA 60.590 60.590 60.832 -0.242 RESID 131 (V): CB 33.860 33.860 35.599 -1.739 RESID 132 (I): HA 4.300 4.300 4.365 -0.065 RESID 132 (I): C 174.900 174.900 174.267 0.633 RESID 132 (I): CA 60.480 60.480 60.158 0.322 RESID 132 (I): CB 40.050 40.050 40.695 -0.645 RESID 133 (I): N 126.200 126.200 126.770 -0.570 RESID 133 (I): HA 4.670 4.670 4.398 0.272 RESID 133 (I): C 174.200 174.200 174.070 0.130 RESID 133 (I): CA 59.930 59.930 58.606 1.324 RESID 133 (I): CB 39.120 39.120 37.721 1.399 RESID 133 (I): H 8.490 8.490 8.553 -0.063 RESID 134 (D): N 130.100 130.100 125.663 4.437 RESID 134 (D): HA 4.950 4.950 5.203 -0.253 RESID 134 (D): C 174.600 174.600 176.658 -2.058 RESID 134 (D): CA 52.390 52.390 51.898 0.492 RESID 134 (D): CB 43.370 43.370 44.034 -0.664 RESID 134 (D): H 8.360 8.360 8.103 0.257 RESID 135 (E): N 118.000 118.000 121.830 -3.830 RESID 135 (E): HA 4.210 4.210 3.943 0.267 RESID 135 (E): C 176.200 176.200 177.506 -1.306 RESID 135 (E): CA 58.750 58.750 59.175 -0.425 RESID 135 (E): CB 30.290 30.290 29.607 0.683 RESID 135 (E): H 7.840 7.840 8.624 -0.784 RESID 136 (Q): N 115.200 115.200 116.041 -0.841 RESID 136 (Q): HA 4.870 4.870 4.227 0.643 RESID 136 (Q): C 174.900 174.900 175.885 -0.985 RESID 136 (Q): CA 55.500 55.500 57.044 -1.544 RESID 136 (Q): CB 30.930 30.930 29.697 1.233 RESID 136 (Q): H 8.860 8.860 8.493 0.367 RESID 137 (K): N 118.100 118.100 114.810 3.290 RESID 137 (K): HA 4.910 4.910 4.495 0.415 RESID 137 (K): C 172.400 172.400 173.686 -1.286 RESID 137 (K): CA 55.900 55.900 55.183 0.717 RESID 137 (K): CB 35.540 35.540 34.852 0.688 RESID 137 (K): H 8.260 8.260 8.082 0.178 RESID 138 (L): N 123.500 123.500 122.098 1.402 RESID 138 (L): HA 4.860 4.860 4.710 0.150 RESID 138 (L): C 174.400 174.400 176.066 -1.666 RESID 138 (L): CA 53.510 53.510 53.917 -0.407 RESID 138 (L): CB 44.960 44.960 44.545 0.415 RESID 138 (L): H 8.410 8.410 8.455 -0.045 RESID 139 (T): N 123.600 123.600 123.184 0.416 RESID 139 (T): HA 4.830 4.830 4.584 0.246 RESID 139 (T): C 171.400 171.400 172.543 -1.143 RESID 139 (T): CA 62.240 62.240 61.741 0.499 RESID 139 (T): CB 70.120 70.120 69.959 0.161 RESID 139 (T): H 8.820 8.820 8.360 0.460 RESID 140 (L): N 130.500 130.500 129.134 1.366 RESID 140 (L): HA 5.030 5.030 4.570 0.460 RESID 140 (L): C 173.700 173.700 175.151 -1.451 RESID 140 (L): CA 53.380 53.380 54.362 -0.982 RESID 140 (L): CB 44.890 44.890 44.166 0.724 RESID 140 (L): H 9.250 9.250 8.619 0.631 RESID 141 (I): N 127.300 127.300 128.176 -0.876 RESID 141 (I): HA 4.660 4.660 4.372 0.288 RESID 141 (I): C 174.200 174.200 174.386 -0.186 RESID 141 (I): CA 59.510 59.510 60.622 -1.112 RESID 141 (I): CB 38.850 38.850 39.930 -1.080 RESID 141 (I): H 9.140 9.140 8.430 0.710 RESID 142 (R): N 126.500 126.500 127.490 -0.990 RESID 142 (R): HA 4.880 4.880 4.637 0.243 RESID 142 (R): C 175.100 175.100 175.746 -0.646 RESID 142 (R): CA 54.540 54.540 55.134 -0.594 RESID 142 (R): CB 31.500 31.500 31.801 -0.301 RESID 142 (R): H 8.550 8.550 8.671 -0.121 N HA C CA CB H RESID -1 (V): -3.426 -0.187 0.273 0.092 -0.123 -0.217 RESID 0 (I): -1.004 -0.393 0.131 1.049 -0.849 -0.247 RESID 1 (M): -0.013 -0.220 -0.342 -1.192 -0.256 -0.123 RESID 2 (S): -2.814 -0.153 0.897 -0.021 -1.229 -0.407 RESID 3 (E): 0.648 -0.223 -1.156 -0.217 -0.807 0.627 RESID 4 (L): 0.674 -0.025 -0.599 -0.837 0.374 0.476 RESID 5 (K): -2.326 0.325 0.258 -0.258 0.484 0.399 RESID 6 (L): -1.565 0.250 -0.604 -0.548 1.321 0.535 RESID 7 (K): 0.789 0.446 ----- -0.997 0.459 0.628 RESID 8 (P): ----- -0.640 ----- 0.183 -2.279 ----- RESID 9 (L): 1.698 -0.147 ----- 1.001 -1.298 0.533 RESID 10 (P): ----- 0.125 ----- 0.721 -0.640 ----- RESID 11 (K): -2.316 -0.229 -0.077 0.595 -0.358 -0.182 RESID 12 (V): -1.261 -0.011 -0.920 -0.813 -0.567 -0.564 RESID 13 (E): 0.622 -0.169 0.300 -0.597 -0.055 -0.153 RESID 14 (L): -0.060 0.009 ----- -0.321 0.030 0.141 RESID 15 (P): ----- 0.136 ----- -0.612 -0.177 ----- RESID 16 (P): ----- 0.139 ----- -0.604 -0.021 ----- RESID 17 (D): -0.823 0.003 -0.199 -0.108 0.268 -0.254 RESID 18 (F): -2.093 0.051 0.154 -0.733 -0.113 0.369 RESID 19 (V): -1.700 -0.224 -1.285 -0.610 -0.343 -0.078 RESID 20 (D): -0.565 -0.023 -0.237 -0.510 -0.288 -0.065 RESID 21 (V): -0.426 -0.065 0.018 -0.568 -0.027 -0.136 RESID 22 (I): -0.552 -0.256 -1.394 1.532 1.287 0.168 RESID 23 (R): -2.143 -0.534 -0.787 0.607 -0.017 0.102 RESID 24 (I): -0.896 0.022 1.974 -0.534 0.127 -0.139 RESID 25 (K): 0.387 0.113 0.141 -0.856 -0.617 0.393 RESID 26 (L): -2.237 0.061 -1.237 -1.727 0.536 0.011 RESID 27 (Q): 2.130 -0.277 0.393 0.971 -0.389 -0.406 RESID 28 (G): -0.105 ----- -0.295 0.396 ----- 0.172 RESID 29 (K): -0.548 -0.204 0.035 0.349 -1.152 0.552 RESID 30 (T): 0.967 0.286 0.565 0.199 -0.484 0.120 RESID 31 (V): 1.450 -0.016 -0.798 -0.417 1.027 0.261 RESID 32 (R): -1.069 -0.047 0.342 -0.752 -0.604 -0.412 RESID 33 (T): 1.611 -0.462 -0.955 1.033 0.878 -0.121 RESID 34 (G): 1.410 ----- -0.090 0.157 ----- 0.428 RESID 35 (D): -0.350 -0.255 -0.734 0.128 -0.060 0.240 RESID 36 (V): -1.422 0.201 0.420 0.442 -0.680 -0.018 RESID 37 (I): -2.844 0.124 -0.475 -1.484 0.728 0.454 RESID 38 (G): -0.856 ----- -0.731 0.267 ----- 0.182 RESID 39 (I): -1.843 -0.040 -0.507 -1.042 -0.412 0.350 RESID 40 (S): 0.190 0.190 0.157 -0.424 -0.618 -0.136 RESID 41 (I): -1.671 -0.153 -0.447 -0.516 -0.251 0.253 RESID 42 (L): -2.824 -0.037 0.063 0.048 -1.790 0.213 RESID 43 (G): -1.432 ----- -0.423 0.089 ----- -0.575 RESID 44 (K): -1.772 0.066 -0.646 -1.246 1.098 0.136 RESID 45 (E): -2.188 -0.188 -0.120 0.633 -0.440 -0.188 RESID 46 (V): 2.741 -0.344 0.805 1.726 -1.020 0.313 RESID 47 (K): -3.257 0.255 -0.091 -0.182 0.802 -0.553 RESID 48 (F): -5.220 0.066 -0.695 -1.049 1.071 0.372 RESID 49 (K): -1.309 0.013 0.643 -0.715 -0.940 0.534 RESID 50 (V): 0.330 0.150 -0.881 -1.506 -1.359 1.139 RESID 51 (V): 2.862 -0.223 0.350 -0.062 -0.250 -0.122 RESID 52 (Q): -0.895 -0.317 -1.135 1.127 -0.039 -0.053 RESID 53 (A): 3.638 0.016 -1.200 0.168 -1.514 -0.120 RESID 54 (Y): -0.651 -0.424 ----- -1.444 -0.603 0.334 RESID 55 (P): ----- -0.194 ----- 1.123 1.086 ----- RESID 56 (S): -8.345 -0.147 ----- -1.731 0.022 -0.701 RESID 57 (P): ----- 0.431 ----- 0.131 2.636 ----- RESID 58 (L): -2.747 -0.259 -0.812 -0.028 -1.253 0.602 RESID 59 (R): -0.582 0.434 0.121 -1.092 -0.794 -0.434 RESID 60 (V): 0.411 -0.589 1.044 1.709 -2.195 0.245 RESID 61 (E): 0.456 0.302 0.503 0.357 0.133 0.688 RESID 62 (D): -2.855 -0.130 0.590 -0.034 -0.651 -0.192 RESID 63 (R): -3.097 -0.033 -0.027 -0.920 0.014 -0.099 RESID 64 (T): 2.922 -0.342 -0.169 1.067 -0.762 -0.010 RESID 65 (K): 4.279 -0.202 -0.535 0.444 -0.377 0.372 RESID 66 (I): 0.794 0.112 -1.240 -0.417 -1.678 -0.124 RESID 67 (T): 1.005 -0.260 -0.115 -0.524 0.361 0.318 RESID 68 (L): 0.584 0.137 -0.330 -0.996 -0.628 0.194 RESID 69 (V): -1.894 -0.098 ----- -0.561 0.050 0.300 RESID 70 (T): -3.377 -0.241 ----- 0.310 -0.812 -0.152 RESID 72 (P): ----- -0.588 ----- 1.035 1.981 ----- RESID 73 (V): -1.843 0.171 -1.157 -0.289 0.592 -0.182 RESID 74 (D): 1.625 0.061 -1.266 0.023 1.907 -0.076 RESID 75 (V): -2.036 0.360 -0.590 -0.079 0.499 -0.657 RESID 76 (L): 2.379 0.119 -1.719 -0.924 1.075 0.777 RESID 77 (E): -4.354 0.802 -0.164 -1.696 2.319 -0.518 RESID 78 (A): -0.699 0.104 -1.332 -0.736 0.493 0.553 RESID 79 (K): ----- 0.152 -0.907 -0.330 -1.731 ----- RESID 80 (I): 2.757 -0.167 -2.258 -0.294 2.383 -1.166 RESID 81 (K): ----- -0.262 ----- 0.285 -0.342 ----- RESID 82 (G): 1.087 ----- 0.472 2.237 ----- -0.518 RESID 83 (I): 2.159 -0.531 -1.326 2.555 -0.442 0.265 RESID 84 (K): 0.872 0.104 -1.232 -0.894 0.292 0.499 RESID 85 (D): 0.308 -0.115 -0.610 -0.870 -0.949 0.148 RESID 86 (V): -1.866 0.669 -2.488 -1.220 1.070 -0.187 RESID 87 (I): -0.915 -0.269 -0.982 0.367 1.248 0.497 RESID 88 (L): -2.215 0.366 -1.331 -1.210 -0.087 -0.651 RESID 89 (D): 4.369 -0.236 -2.174 0.156 -0.547 -0.452 RESID 90 (E): -1.591 -0.189 ----- -0.336 -0.478 0.247 RESID 91 (N): ----- -0.570 -0.415 2.079 0.726 ----- RESID 92 (L): -2.965 0.390 0.904 -1.923 1.170 -0.671 RESID 93 (I): -1.376 -0.084 -0.145 0.299 -0.351 -0.182 RESID 94 (V): 0.295 -0.062 -0.553 0.105 -1.938 0.566 RESID 95 (V): 1.077 0.063 -1.380 -0.106 -0.485 0.828 RESID 96 (I): -1.629 0.291 1.329 -0.378 0.636 -0.319 RESID 97 (T): -0.283 0.394 0.603 -0.116 0.346 0.518 RESID 98 (E): -2.705 0.188 -1.462 -1.983 -0.258 1.087 RESID 99 (E): ----- -0.166 -1.581 2.114 1.348 ----- RESID 100 (N): -0.892 -0.279 0.184 -0.201 -0.441 -0.086 RESID 101 (E): -2.595 0.349 0.619 -0.059 -2.142 -0.112 RESID 102 (V): -1.718 0.263 -0.827 -0.528 0.351 -0.082 RESID 103 (L): -0.591 -0.460 -0.903 0.061 ----- 0.673 RESID 104 (I): 0.775 0.032 -0.874 -0.163 -0.608 0.310 RESID 105 (F): 1.552 -0.156 0.579 -0.239 1.100 0.300 RESID 106 (N): -2.450 0.479 -0.311 -0.697 -0.831 -0.590 RESID 107 (Q): -5.196 -0.142 -2.282 -1.611 -1.282 -0.722 RESID 108 (N): -0.135 0.055 -1.355 -0.667 0.523 -0.633 RESID 109 (L): -3.220 -0.266 -0.364 -0.390 -1.358 0.598 RESID 110 (E): -1.555 -0.276 -0.047 0.163 -3.343 -0.720 RESID 111 (E): 3.414 -0.238 -0.624 -1.099 0.848 -0.579 RESID 112 (L): 1.435 -0.204 -0.377 -0.440 -1.363 0.843 RESID 113 (Y): -3.178 -0.338 -1.315 0.380 -0.412 -0.237 RESID 114 (R): 1.532 0.069 -1.246 -0.421 0.363 -1.319 RESID 115 (G): 0.336 ----- 6.926 -0.632 ----- -0.096 RESID 116 (K): ----- 0.306 -0.276 -0.082 -0.568 ----- RESID 117 (F): 1.547 -0.294 -2.102 0.275 0.384 -0.510 RESID 119 (N): ----- -0.200 -0.729 -0.340 -0.229 ----- RESID 120 (L): -1.048 -0.192 -0.776 -0.091 0.747 -0.565 RESID 121 (N): -0.696 0.045 -1.080 -0.625 -0.315 0.416 RESID 122 (K): -4.246 -0.140 -1.529 0.071 -1.141 -0.335 RESID 123 (V): 0.621 0.362 -1.299 -0.570 0.210 -0.642 RESID 124 (L): -3.198 -0.144 -0.037 -0.948 -0.887 0.691 RESID 125 (V): -3.869 0.204 0.243 -0.246 0.679 -0.386 RESID 126 (R): -0.306 -0.294 -1.348 2.082 -1.319 0.187 RESID 127 (N): ----- -0.044 -1.778 0.945 -1.335 ----- RESID 128 (D): -1.019 -0.152 -1.466 -1.527 -0.588 0.021 RESID 129 (L): 1.881 0.459 0.145 -0.267 0.138 0.127 RESID 130 (V): -0.925 0.115 0.106 0.327 -2.390 0.439 RESID 131 (V): ----- -0.085 ----- -0.242 -1.739 ----- RESID 132 (I): ----- -0.065 0.633 0.322 -0.645 ----- RESID 133 (I): -0.570 0.272 0.130 1.324 1.399 -0.063 RESID 134 (D): 4.437 -0.253 -2.058 0.492 -0.664 0.257 RESID 135 (E): -3.830 0.267 -1.306 -0.425 0.683 -0.784 RESID 136 (Q): -0.841 0.643 -0.985 -1.544 1.233 0.367 RESID 137 (K): 3.290 0.415 -1.286 0.717 0.688 0.178 RESID 138 (L): 1.402 0.150 -1.666 -0.407 0.415 -0.045 RESID 139 (T): 0.416 0.246 -1.143 0.499 0.161 0.460 RESID 140 (L): 1.366 0.460 -1.451 -0.982 0.724 0.631 RESID 141 (I): -0.876 0.288 -0.186 -1.112 -1.080 0.710 RESID 142 (R): -0.990 0.243 -0.646 -0.594 -0.301 -0.121 DATA CS_STAT_INFO N RMS: 2.195 ppm Count: 127 Average Difference: 0.591 +/- 2.122 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 150 Average Difference: 0.009 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 1.150 ppm Count: 125 Average Difference: 0.464 +/- 1.057 ppm DATA CS_STAT_INFO CA RMS: 0.883 ppm Count: 143 Average Difference: 0.156 +/- 0.872 ppm DATA CS_STAT_INFO CB RMS: 1.017 ppm Count: 135 Average Difference: 0.155 +/- 1.009 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 127 Average Difference: -0.042 +/- 0.457 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID -2 (G): N 110.000 110.000 111.578 -1.578 RESID -2 (G): CA 45.150 45.150 44.669 0.481 RESID -2 (G): H 8.390 8.390 8.100 0.290 RESID -1 (V): N 119.730 119.730 122.842 -3.112 RESID -1 (V): HA 4.040 4.040 4.229 -0.189 RESID -1 (V): C 175.880 175.880 175.777 0.103 RESID -1 (V): CA 62.110 62.110 61.923 0.187 RESID -1 (V): CB 32.760 32.760 33.120 -0.360 RESID -1 (V): H 7.870 7.870 8.098 -0.228 RESID 0 (I): N 125.570 125.570 127.147 -1.577 RESID 0 (I): HA 4.090 4.090 4.409 -0.319 RESID 0 (I): C 175.850 175.850 175.529 0.321 RESID 0 (I): CA 60.800 60.800 59.795 1.004 RESID 0 (I): CB 38.470 38.470 38.334 0.136 RESID 0 (I): H 8.230 8.230 8.389 -0.159 RESID 1 (M): N 125.930 125.930 125.999 -0.069 RESID 1 (M): HA 4.540 4.540 4.807 -0.267 RESID 1 (M): C 174.830 174.830 175.287 -0.457 RESID 1 (M): CA 54.790 54.790 55.424 -0.634 RESID 1 (M): CB 32.640 32.640 32.994 -0.354 RESID 1 (M): H 8.370 8.370 8.399 -0.029 RESID 2 (S): N 116.400 116.400 119.783 -3.383 RESID 2 (S): HA 5.030 5.030 5.100 -0.070 RESID 2 (S): C 174.330 174.330 173.716 0.614 RESID 2 (S): CA 57.320 57.320 57.148 0.172 RESID 2 (S): CB 64.790 64.790 66.543 -1.752 RESID 2 (S): H 7.990 7.990 8.430 -0.440 RESID 3 (E): N 123.670 123.670 121.955 1.715 RESID 3 (E): HA 5.250 5.250 5.450 -0.200 RESID 3 (E): C 172.980 172.980 174.872 -1.892 RESID 3 (E): CA 55.390 55.390 55.511 -0.121 RESID 3 (E): CB 33.910 33.910 34.559 -0.650 RESID 3 (E): H 9.430 9.430 8.466 0.964 RESID 4 (L): N 125.350 125.350 123.403 1.947 RESID 4 (L): HA 4.870 4.870 4.901 -0.031 RESID 4 (L): C 174.000 174.000 175.485 -1.485 RESID 4 (L): CA 53.020 53.020 53.664 -0.644 RESID 4 (L): CB 46.040 46.040 44.542 1.498 RESID 4 (L): H 8.930 8.930 8.538 0.392 RESID 5 (K): N 124.640 124.640 124.054 0.586 RESID 5 (K): HA 5.360 5.360 5.104 0.256 RESID 5 (K): C 175.660 175.660 175.415 0.245 RESID 5 (K): CA 54.940 54.940 55.339 -0.399 RESID 5 (K): CB 34.280 34.280 34.147 0.133 RESID 5 (K): H 8.840 8.840 8.350 0.490 RESID 6 (L): N 123.460 123.460 125.032 -1.572 RESID 6 (L): HA 5.430 5.430 5.146 0.284 RESID 6 (L): C 174.630 174.630 175.284 -0.654 RESID 6 (L): CA 52.900 52.900 53.474 -0.574 RESID 6 (L): CB 46.910 46.910 45.451 1.459 RESID 6 (L): H 8.820 8.820 8.281 0.539 RESID 7 (K): N 122.230 122.230 121.714 0.516 RESID 7 (K): HA 5.490 5.490 5.064 0.426 RESID 7 (K): CA 52.270 52.270 52.819 -0.549 RESID 7 (K): CB 37.500 37.500 36.982 0.518 RESID 7 (K): H 9.110 9.110 8.435 0.675 RESID 8 (P): HA 4.100 4.100 4.657 -0.557 RESID 8 (P): CA 62.440 62.440 62.246 0.194 RESID 8 (P): CB 30.640 30.640 32.668 -2.028 RESID 9 (L): N 123.250 123.250 122.149 1.101 RESID 9 (L): HA 4.320 4.320 4.340 -0.020 RESID 9 (L): CA 57.680 57.680 56.496 1.183 RESID 9 (L): CB 38.760 38.760 40.137 -1.377 RESID 9 (L): H 8.490 8.490 7.891 0.599 RESID 10 (P): HA 4.530 4.530 4.441 0.089 RESID 10 (P): CA 62.880 62.880 62.044 0.836 RESID 10 (P): CB 31.420 31.420 32.142 -0.722 RESID 11 (K): N 119.160 119.160 121.761 -2.601 RESID 11 (K): HA 4.110 4.110 4.261 -0.151 RESID 11 (K): C 175.680 175.680 175.831 -0.151 RESID 11 (K): CA 56.210 56.210 56.134 0.076 RESID 11 (K): CB 30.660 30.660 32.215 -1.555 RESID 11 (K): H 8.180 8.180 8.337 -0.157 RESID 12 (V): N 121.820 121.820 123.567 -1.747 RESID 12 (V): HA 4.280 4.280 4.315 -0.035 RESID 12 (V): C 173.690 173.690 174.758 -1.068 RESID 12 (V): CA 59.830 59.830 60.989 -1.159 RESID 12 (V): CB 34.550 34.550 34.416 0.134 RESID 12 (V): H 7.530 7.530 8.140 -0.610 RESID 13 (E): N 125.610 125.610 124.280 1.330 RESID 13 (E): HA 4.330 4.330 4.446 -0.116 RESID 13 (E): C 175.390 175.390 175.934 -0.544 RESID 13 (E): CA 55.220 55.220 56.140 -0.920 RESID 13 (E): CB 29.970 29.970 30.224 -0.254 RESID 13 (E): H 8.270 8.270 8.365 -0.095 RESID 14 (L): N 125.880 125.880 126.483 -0.603 RESID 14 (L): HA 4.520 4.520 4.533 -0.013 RESID 14 (L): CA 51.660 51.660 52.011 -0.351 RESID 14 (L): CB 41.750 41.750 41.845 -0.095 RESID 14 (L): H 8.480 8.480 8.313 0.167 RESID 15 (P): HA 4.760 4.760 4.644 0.116 RESID 15 (P): CA 61.330 61.330 61.908 -0.578 RESID 15 (P): CB 31.060 31.060 31.298 -0.238 RESID 16 (P): HA 4.390 4.390 4.245 0.145 RESID 16 (P): CA 64.550 64.550 65.116 -0.566 RESID 16 (P): CB 31.770 31.770 31.852 -0.083 RESID 17 (D): N 115.820 115.820 115.269 0.551 RESID 17 (D): HA 4.620 4.620 4.577 0.043 RESID 17 (D): C 177.100 177.100 177.017 0.083 RESID 17 (D): CA 53.890 53.890 54.523 -0.633 RESID 17 (D): CB 39.120 39.120 39.349 -0.229 RESID 17 (D): H 8.560 8.560 8.771 -0.211 RESID 18 (F): N 119.610 119.610 121.725 -2.115 RESID 18 (F): HA 4.180 4.180 4.112 0.068 RESID 18 (F): C 176.740 176.740 176.616 0.124 RESID 18 (F): CA 61.020 61.020 61.904 -0.883 RESID 18 (F): CB 39.230 39.230 39.317 -0.087 RESID 18 (F): H 7.940 7.940 7.663 0.277 RESID 19 (V): N 116.370 116.370 118.519 -2.149 RESID 19 (V): HA 3.350 3.350 3.630 -0.280 RESID 19 (V): C 176.400 176.400 177.735 -1.335 RESID 19 (V): CA 66.510 66.510 67.278 -0.769 RESID 19 (V): CB 31.020 31.020 31.235 -0.215 RESID 19 (V): H 8.010 8.010 8.191 -0.181 RESID 20 (D): N 119.190 119.190 119.418 -0.228 RESID 20 (D): HA 4.310 4.310 4.345 -0.035 RESID 20 (D): C 178.360 178.360 178.858 -0.498 RESID 20 (D): CA 57.110 57.110 57.679 -0.569 RESID 20 (D): CB 40.450 40.450 40.249 0.201 RESID 20 (D): H 7.420 7.420 7.749 -0.329 RESID 21 (V): N 119.830 119.830 120.378 -0.548 RESID 21 (V): HA 3.510 3.510 3.608 -0.098 RESID 21 (V): C 178.100 178.100 177.863 0.237 RESID 21 (V): CA 65.570 65.570 66.142 -0.572 RESID 21 (V): CB 31.410 31.410 31.345 0.065 RESID 21 (V): H 7.190 7.190 7.506 -0.316 RESID 22 (I): N 118.490 118.490 119.298 -0.808 RESID 22 (I): HA 3.170 3.170 3.432 -0.262 RESID 22 (I): C 176.660 176.660 178.066 -1.406 RESID 22 (I): CA 65.220 65.220 63.775 1.445 RESID 22 (I): CB 37.500 37.500 36.229 1.271 RESID 22 (I): H 7.660 7.660 7.573 0.087 RESID 23 (R): N 118.260 118.260 120.429 -2.169 RESID 23 (R): HA 3.380 3.380 3.920 -0.540 RESID 23 (R): C 178.060 178.060 178.837 -0.777 RESID 23 (R): CA 60.570 60.570 59.980 0.590 RESID 23 (R): CB 30.070 30.070 30.090 -0.020 RESID 23 (R): H 7.830 7.830 7.703 0.127 RESID 24 (I): N 116.750 116.750 118.474 -1.724 RESID 24 (I): HA 3.720 3.720 3.683 0.037 RESID 24 (I): C 179.090 179.090 177.080 2.010 RESID 24 (I): CA 64.060 64.060 64.441 -0.381 RESID 24 (I): CB 38.030 38.030 37.734 0.296 RESID 24 (I): H 7.350 7.350 7.571 -0.221 RESID 25 (K): N 118.700 118.700 118.302 0.398 RESID 25 (K): HA 4.090 4.090 3.984 0.106 RESID 25 (K): C 178.560 178.560 178.336 0.224 RESID 25 (K): CA 57.650 57.650 58.428 -0.778 RESID 25 (K): CB 32.090 32.090 32.694 -0.604 RESID 25 (K): H 7.880 7.880 7.559 0.321 RESID 26 (L): N 116.380 116.380 118.846 -2.466 RESID 26 (L): HA 4.230 4.230 4.164 0.066 RESID 26 (L): C 175.880 175.880 177.127 -1.247 RESID 26 (L): CA 54.090 54.090 55.905 -1.815 RESID 26 (L): CB 43.310 43.310 42.790 0.520 RESID 26 (L): H 7.860 7.860 7.789 0.071 RESID 27 (Q): N 119.210 119.210 117.305 1.905 RESID 27 (Q): HA 3.530 3.530 3.844 -0.314 RESID 27 (Q): C 177.480 177.480 177.134 0.346 RESID 27 (Q): CA 58.370 58.370 57.416 0.954 RESID 27 (Q): CB 28.300 28.300 28.750 -0.450 RESID 27 (Q): H 7.190 7.190 7.649 -0.459 RESID 28 (G): N 113.490 113.490 114.161 -0.671 RESID 28 (G): C 174.070 174.070 174.574 -0.504 RESID 28 (G): CA 45.280 45.280 44.956 0.324 RESID 28 (G): H 8.940 8.940 8.633 0.307 RESID 29 (K): N 122.060 122.060 121.973 0.087 RESID 29 (K): HA 4.400 4.400 4.653 -0.253 RESID 29 (K): C 175.560 175.560 175.823 -0.263 RESID 29 (K): CA 55.660 55.660 55.028 0.632 RESID 29 (K): CB 32.870 32.870 34.245 -1.375 RESID 29 (K): H 8.350 8.350 7.863 0.487 RESID 30 (T): N 118.150 118.150 117.677 0.473 RESID 30 (T): HA 5.330 5.330 5.017 0.313 RESID 30 (T): C 174.860 174.860 174.279 0.581 RESID 30 (T): CA 62.040 62.040 61.692 0.348 RESID 30 (T): CB 69.420 69.420 69.813 -0.393 RESID 30 (T): H 8.410 8.410 8.337 0.073 RESID 31 (V): N 122.510 122.510 121.431 1.079 RESID 31 (V): HA 4.570 4.570 4.572 -0.002 RESID 31 (V): C 172.970 172.970 173.604 -0.634 RESID 31 (V): CA 59.450 59.450 59.757 -0.307 RESID 31 (V): CB 35.880 35.880 33.958 1.922 RESID 31 (V): H 9.140 9.140 8.895 0.245 RESID 32 (R): N 120.640 120.640 125.630 -4.990 RESID 32 (R): HA 4.750 4.750 4.812 -0.062 RESID 32 (R): C 175.650 175.650 175.184 0.466 RESID 32 (R): CA 53.650 53.650 54.005 -0.355 RESID 32 (R): CB 33.870 33.870 33.916 -0.046 RESID 32 (R): H 8.420 8.420 9.021 -0.601 RESID 33 (T): N 118.590 118.590 121.439 -2.849 RESID 33 (T): HA 3.410 3.410 3.812 -0.402 RESID 33 (T): C 175.020 175.020 175.468 -0.448 RESID 33 (T): CA 65.660 65.660 64.999 0.661 RESID 33 (T): CB 69.400 69.400 68.764 0.636 RESID 33 (T): H 8.370 8.370 8.634 -0.264 RESID 34 (G): N 117.350 117.350 115.263 2.087 RESID 34 (G): C 174.350 174.350 174.524 -0.174 RESID 34 (G): CA 45.000 45.000 44.854 0.146 RESID 34 (G): H 9.090 9.090 8.538 0.552 RESID 35 (D): N 122.240 122.240 123.494 -1.254 RESID 35 (D): HA 4.470 4.470 4.649 -0.179 RESID 35 (D): C 174.570 174.570 175.153 -0.583 RESID 35 (D): CA 55.570 55.570 55.187 0.383 RESID 35 (D): CB 41.680 41.680 41.842 -0.162 RESID 35 (D): H 8.010 8.010 7.798 0.211 RESID 36 (V): N 119.860 119.860 121.392 -1.532 RESID 36 (V): HA 4.950 4.950 4.665 0.285 RESID 36 (V): C 176.330 176.330 175.903 0.427 RESID 36 (V): CA 61.710 61.710 61.559 0.151 RESID 36 (V): CB 32.900 32.900 33.628 -0.728 RESID 36 (V): H 8.330 8.330 8.399 -0.069 RESID 37 (I): N 124.990 124.990 128.753 -3.763 RESID 37 (I): HA 4.630 4.630 4.533 0.097 RESID 37 (I): C 174.400 174.400 174.964 -0.564 RESID 37 (I): CA 58.990 58.990 60.516 -1.526 RESID 37 (I): CB 41.810 41.810 41.339 0.471 RESID 37 (I): H 9.160 9.160 8.716 0.444 RESID 38 (G): N 112.060 112.060 112.873 -0.813 RESID 38 (G): C 172.920 172.920 173.623 -0.703 RESID 38 (G): CA 44.580 44.580 44.317 0.263 RESID 38 (G): H 8.660 8.660 8.469 0.191 RESID 39 (I): N 123.220 123.220 124.918 -1.698 RESID 39 (I): HA 4.370 4.370 4.405 -0.035 RESID 39 (I): C 174.500 174.500 175.199 -0.699 RESID 39 (I): CA 59.550 59.550 60.567 -1.017 RESID 39 (I): CB 41.300 41.300 41.670 -0.370 RESID 39 (I): H 8.810 8.810 8.426 0.384 RESID 40 (S): N 121.430 121.430 121.837 -0.407 RESID 40 (S): HA 4.830 4.830 4.693 0.137 RESID 40 (S): C 174.130 174.130 173.807 0.323 RESID 40 (S): CA 57.770 57.770 58.073 -0.303 RESID 40 (S): CB 63.040 63.040 63.503 -0.463 RESID 40 (S): H 8.540 8.540 8.700 -0.160 RESID 41 (I): N 127.060 127.060 128.295 -1.235 RESID 41 (I): HA 4.290 4.290 4.377 -0.087 RESID 41 (I): C 175.280 175.280 175.622 -0.342 RESID 41 (I): CA 60.250 60.250 60.883 -0.633 RESID 41 (I): CB 39.840 39.840 40.405 -0.565 RESID 41 (I): H 8.930 8.930 8.539 0.391 RESID 42 (L): N 126.770 126.770 129.607 -2.837 RESID 42 (L): HA 3.890 3.890 3.957 -0.067 RESID 42 (L): C 177.130 177.130 177.092 0.038 RESID 42 (L): CA 55.560 55.560 55.679 -0.119 RESID 42 (L): CB 39.370 39.370 41.274 -1.904 RESID 42 (L): H 9.380 9.380 9.070 0.310 RESID 43 (G): N 103.820 103.820 104.965 -1.145 RESID 43 (G): C 173.690 173.690 173.764 -0.074 RESID 43 (G): CA 45.340 45.340 45.086 0.254 RESID 43 (G): H 8.310 8.310 8.750 -0.440 RESID 44 (K): N 121.160 121.160 122.771 -1.611 RESID 44 (K): HA 4.560 4.560 4.536 0.024 RESID 44 (K): C 174.550 174.550 175.004 -0.454 RESID 44 (K): CA 54.140 54.140 55.409 -1.269 RESID 44 (K): CB 34.620 34.620 33.940 0.680 RESID 44 (K): H 7.730 7.730 7.592 0.138 RESID 45 (E): N 124.090 124.090 127.553 -3.463 RESID 45 (E): HA 4.280 4.280 4.440 -0.160 RESID 45 (E): C 175.730 175.730 175.584 0.146 RESID 45 (E): CA 56.730 56.730 56.154 0.577 RESID 45 (E): CB 30.070 30.070 30.445 -0.375 RESID 45 (E): H 8.490 8.490 8.710 -0.220 RESID 46 (V): N 129.960 129.960 127.439 2.521 RESID 46 (V): HA 4.030 4.030 4.379 -0.349 RESID 46 (V): C 174.610 174.610 173.887 0.723 RESID 46 (V): CA 61.680 61.680 59.834 1.846 RESID 46 (V): CB 33.880 33.880 34.802 -0.922 RESID 46 (V): H 8.920 8.920 8.621 0.299 RESID 47 (K): N 124.790 124.790 127.986 -3.196 RESID 47 (K): HA 5.120 5.120 4.835 0.285 RESID 47 (K): C 175.380 175.380 175.440 -0.060 RESID 47 (K): CA 55.200 55.200 55.379 -0.179 RESID 47 (K): CB 34.670 34.670 33.800 0.870 RESID 47 (K): H 7.860 7.860 8.426 -0.566 RESID 48 (F): N 118.270 118.270 123.573 -5.303 RESID 48 (F): HA 4.960 4.960 5.069 -0.109 RESID 48 (F): C 173.950 173.950 174.675 -0.725 RESID 48 (F): CA 55.910 55.910 56.856 -0.946 RESID 48 (F): CB 42.950 42.950 42.063 0.887 RESID 48 (F): H 9.270 9.270 8.928 0.342 RESID 49 (K): N 121.960 121.960 123.152 -1.192 RESID 49 (K): HA 4.910 4.910 5.045 -0.135 RESID 49 (K): C 176.230 176.230 175.603 0.627 RESID 49 (K): CA 53.910 53.910 54.530 -0.620 RESID 49 (K): CB 35.170 35.170 36.219 -1.049 RESID 49 (K): H 9.170 9.170 8.578 0.592 RESID 50 (V): N 127.140 127.140 126.564 0.576 RESID 50 (V): HA 4.170 4.170 4.019 0.151 RESID 50 (V): C 175.500 175.500 176.448 -0.948 RESID 50 (V): CA 61.980 61.980 63.451 -1.471 RESID 50 (V): CB 29.490 29.490 30.897 -1.407 RESID 50 (V): H 9.400 9.400 8.192 1.208 RESID 51 (V): N 132.840 132.840 129.000 3.840 RESID 51 (V): HA 3.650 3.650 3.839 -0.189 RESID 51 (V): C 176.440 176.440 176.088 0.352 RESID 51 (V): CA 64.930 64.930 64.917 0.013 RESID 51 (V): CB 32.130 32.130 32.237 -0.107 RESID 51 (V): H 8.390 8.390 8.278 0.112 RESID 52 (Q): N 114.500 114.500 115.340 -0.840 RESID 52 (Q): HA 4.270 4.270 4.504 -0.234 RESID 52 (Q): C 172.290 172.290 173.474 -1.184 RESID 52 (Q): CA 56.640 56.640 55.227 1.413 RESID 52 (Q): CB 32.630 32.630 32.633 -0.003 RESID 52 (Q): H 7.470 7.470 7.480 -0.010 RESID 53 (A): N 131.410 131.410 127.452 3.958 RESID 53 (A): HA 4.830 4.830 4.916 -0.086 RESID 53 (A): C 174.270 174.270 174.973 -0.703 RESID 53 (A): CA 50.800 50.800 50.521 0.279 RESID 53 (A): CB 20.100 20.100 22.286 -2.186 RESID 53 (A): H 8.200 8.200 8.438 -0.238 RESID 54 (Y): N 124.140 124.140 123.552 0.588 RESID 54 (Y): HA 4.540 4.540 4.991 -0.451 RESID 54 (Y): CA 54.270 54.270 55.515 -1.245 RESID 54 (Y): CB 41.360 41.360 42.051 -0.691 RESID 54 (Y): H 8.860 8.860 8.458 0.402 RESID 55 (P): HA 4.120 4.120 4.331 -0.211 RESID 55 (P): CA 63.450 63.450 62.361 1.089 RESID 55 (P): CB 34.170 34.170 32.835 1.335 RESID 56 (S): N 106.200 106.200 114.908 -8.708 RESID 56 (S): HA 4.720 4.720 4.755 -0.035 RESID 56 (S): CA 54.250 54.250 55.785 -1.534 RESID 56 (S): CB 64.530 64.530 64.541 -0.011 RESID 56 (S): H 7.380 7.380 8.128 -0.748 RESID 57 (P): HA 4.880 4.880 4.463 0.417 RESID 57 (P): CA 62.990 62.990 62.361 0.629 RESID 57 (P): CB 35.220 35.220 32.648 2.572 RESID 58 (L): N 120.480 120.480 122.993 -2.513 RESID 58 (L): HA 4.430 4.430 4.650 -0.220 RESID 58 (L): C 174.570 174.570 175.296 -0.726 RESID 58 (L): CA 53.900 53.900 53.566 0.334 RESID 58 (L): CB 44.210 44.210 45.532 -1.322 RESID 58 (L): H 8.960 8.960 8.419 0.541 RESID 59 (R): N 125.180 125.180 125.530 -0.350 RESID 59 (R): HA 4.930 4.930 4.413 0.517 RESID 59 (R): C 175.460 175.460 175.364 0.096 RESID 59 (R): CA 54.040 54.040 55.385 -1.345 RESID 59 (R): CB 30.550 30.550 30.815 -0.265 RESID 59 (R): H 8.130 8.130 8.570 -0.440 RESID 60 (V): N 128.170 128.170 128.451 -0.281 RESID 60 (V): HA 3.410 3.410 3.946 -0.536 RESID 60 (V): C 175.460 175.460 174.918 0.542 RESID 60 (V): CA 65.210 65.210 63.661 1.549 RESID 60 (V): CB 29.840 29.840 31.711 -1.871 RESID 60 (V): H 8.450 8.450 8.167 0.283 RESID 61 (E): N 127.670 127.670 127.529 0.141 RESID 61 (E): HA 4.870 4.870 4.614 0.256 RESID 61 (E): C 176.960 176.960 176.471 0.489 RESID 61 (E): CA 54.330 54.330 54.705 -0.375 RESID 61 (E): CB 33.280 33.280 33.474 -0.194 RESID 61 (E): H 8.620 8.620 7.701 0.919 RESID 62 (D): N 121.140 121.140 122.396 -1.256 RESID 62 (D): HA 4.150 4.150 4.281 -0.131 RESID 62 (D): C 177.460 177.460 177.282 0.178 RESID 62 (D): CA 57.620 57.620 57.209 0.411 RESID 62 (D): CB 40.360 40.360 40.494 -0.134 RESID 62 (D): H 8.700 8.700 8.815 -0.115 RESID 63 (R): N 112.890 112.890 118.669 -5.779 RESID 63 (R): HA 4.280 4.280 4.256 0.024 RESID 63 (R): C 176.510 176.510 176.682 -0.172 RESID 63 (R): CA 55.450 55.450 56.557 -1.107 RESID 63 (R): CB 29.990 29.990 29.908 0.082 RESID 63 (R): H 7.760 7.760 8.390 -0.630 RESID 64 (T): N 120.650 120.650 116.706 3.944 RESID 64 (T): HA 4.020 4.020 4.280 -0.260 RESID 64 (T): C 173.810 173.810 174.446 -0.636 RESID 64 (T): CA 64.060 64.060 63.934 0.126 RESID 64 (T): CB 69.350 69.350 69.390 -0.040 RESID 64 (T): H 7.700 7.700 7.604 0.096 RESID 65 (K): N 130.950 130.950 127.226 3.724 RESID 65 (K): HA 4.270 4.270 4.524 -0.254 RESID 65 (K): C 174.560 174.560 175.570 -1.010 RESID 65 (K): CA 56.280 56.280 55.818 0.462 RESID 65 (K): CB 33.120 33.120 33.480 -0.360 RESID 65 (K): H 8.520 8.520 8.287 0.233 RESID 66 (I): N 128.020 128.020 124.442 3.578 RESID 66 (I): HA 4.850 4.850 4.788 0.062 RESID 66 (I): C 174.650 174.650 175.952 -1.302 RESID 66 (I): CA 59.820 59.820 60.308 -0.488 RESID 66 (I): CB 38.280 38.280 40.362 -2.082 RESID 66 (I): H 8.430 8.430 8.499 -0.069 RESID 67 (T): N 123.870 123.870 122.909 0.961 RESID 67 (T): HA 4.470 4.470 4.743 -0.273 RESID 67 (T): C 172.760 172.760 172.802 -0.042 RESID 67 (T): CA 60.740 60.740 61.381 -0.641 RESID 67 (T): CB 71.320 71.320 70.936 0.384 RESID 67 (T): H 8.870 8.870 8.537 0.333 RESID 68 (L): N 127.070 127.070 126.705 0.365 RESID 68 (L): HA 5.140 5.140 5.025 0.115 RESID 68 (L): C 176.610 176.610 176.913 -0.303 RESID 68 (L): CA 53.280 53.280 54.211 -0.931 RESID 68 (L): CB 42.600 42.600 43.546 -0.946 RESID 68 (L): H 8.820 8.820 8.692 0.128 RESID 69 (V): N 124.120 124.120 126.217 -2.097 RESID 69 (V): HA 4.260 4.260 4.227 0.033 RESID 69 (V): CA 61.350 61.350 62.403 -1.053 RESID 69 (V): CB 32.790 32.790 31.697 1.093 RESID 69 (V): H 8.800 8.800 8.481 0.319 RESID 70 (T): N 114.500 114.500 121.372 -6.872 RESID 70 (T): HA 4.410 4.410 4.472 -0.062 RESID 70 (T): CA 60.800 60.800 62.524 -1.724 RESID 70 (T): CB 69.650 69.650 70.462 -0.812 RESID 70 (T): H 8.160 8.160 8.656 -0.496 RESID 72 (P): HA 3.930 3.930 4.485 -0.555 RESID 72 (P): CA 64.520 64.520 63.856 0.664 RESID 72 (P): CB 34.140 34.140 32.196 1.944 RESID 73 (V): N 117.500 117.500 116.216 1.284 RESID 73 (V): HA 4.520 4.520 4.415 0.105 RESID 73 (V): C 174.100 174.100 174.400 -0.300 RESID 73 (V): CA 60.010 60.010 59.271 0.739 RESID 73 (V): CB 33.330 33.330 34.303 -0.973 RESID 73 (V): H 7.410 7.410 7.352 0.058 RESID 74 (D): N 124.500 124.500 121.532 2.968 RESID 74 (D): HA 4.910 4.910 4.835 0.075 RESID 74 (D): C 174.000 174.000 175.431 -1.431 RESID 74 (D): CA 53.450 53.450 53.752 -0.302 RESID 74 (D): CB 43.350 43.350 41.217 2.133 RESID 74 (D): H 8.290 8.290 8.383 -0.093 RESID 75 (V): N 122.400 122.400 125.009 -2.609 RESID 75 (V): HA 4.690 4.690 4.312 0.378 RESID 75 (V): C 174.600 174.600 175.270 -0.670 RESID 75 (V): CA 61.200 61.200 61.718 -0.518 RESID 75 (V): CB 33.330 33.330 33.204 0.126 RESID 75 (V): H 7.780 7.780 8.378 -0.598 RESID 76 (L): N 130.300 130.300 128.141 2.159 RESID 76 (L): HA 4.720 4.720 4.646 0.074 RESID 76 (L): C 174.400 174.400 176.281 -1.881 RESID 76 (L): CA 53.630 53.630 54.339 -0.709 RESID 76 (L): CB 44.960 44.960 44.194 0.766 RESID 76 (L): H 9.200 9.200 8.426 0.774 RESID 77 (E): N 118.600 118.600 121.862 -3.262 RESID 77 (E): HA 5.320 5.320 4.543 0.777 RESID 77 (E): C 174.900 174.900 175.033 -0.133 RESID 77 (E): CA 54.090 54.090 55.803 -1.713 RESID 77 (E): CB 34.200 34.200 32.080 2.120 RESID 77 (E): H 8.010 8.010 8.515 -0.505 RESID 78 (A): N 124.500 124.500 124.639 -0.139 RESID 78 (A): HA 4.640 4.640 4.553 0.087 RESID 78 (A): C 175.500 175.500 176.785 -1.285 RESID 78 (A): CA 50.680 50.680 51.566 -0.886 RESID 78 (A): CB 20.810 20.810 20.438 0.372 RESID 78 (A): H 8.800 8.800 8.224 0.576 RESID 79 (K): HA 4.480 4.480 4.457 0.023 RESID 79 (K): C 174.700 174.700 175.577 -0.877 RESID 79 (K): CA 56.100 56.100 56.155 -0.055 RESID 79 (K): CB 30.940 30.940 32.879 -1.939 RESID 80 (I): N 127.300 127.300 123.762 3.538 RESID 80 (I): HA 4.080 4.080 4.253 -0.173 RESID 80 (I): C 172.700 172.700 174.922 -2.222 RESID 80 (I): CA 59.940 59.940 60.183 -0.243 RESID 80 (I): CB 40.930 40.930 38.885 2.045 RESID 80 (I): H 7.380 7.380 8.510 -1.130 RESID 81 (K): HA 4.280 4.280 4.432 -0.152 RESID 81 (K): CA 56.120 56.120 56.201 -0.081 RESID 81 (K): CB 32.750 32.750 32.996 -0.246 RESID 82 (G): N 113.000 113.000 113.832 -0.832 RESID 82 (G): C 174.600 174.600 174.177 0.423 RESID 82 (G): CA 46.870 46.870 44.604 2.266 RESID 82 (G): H 8.210 8.210 8.699 -0.489 RESID 83 (I): N 121.200 121.200 119.130 2.070 RESID 83 (I): HA 3.340 3.340 3.841 -0.501 RESID 83 (I): C 175.000 175.000 176.393 -1.393 RESID 83 (I): CA 64.710 64.710 62.296 2.414 RESID 83 (I): CB 37.490 37.490 37.938 -0.448 RESID 83 (I): H 8.350 8.350 8.146 0.204 RESID 84 (K): N 129.400 129.400 128.404 0.996 RESID 84 (K): HA 4.490 4.490 4.358 0.132 RESID 84 (K): C 175.000 175.000 176.283 -1.283 RESID 84 (K): CA 56.070 56.070 57.081 -1.012 RESID 84 (K): CB 34.490 34.490 34.101 0.389 RESID 84 (K): H 9.160 9.160 8.650 0.510 RESID 85 (D): N 117.500 117.500 117.081 0.419 RESID 85 (D): HA 4.780 4.780 4.883 -0.103 RESID 85 (D): C 173.200 173.200 173.730 -0.530 RESID 85 (D): CA 53.090 53.090 53.948 -0.858 RESID 85 (D): CB 44.490 44.490 45.290 -0.800 RESID 85 (D): H 7.990 7.990 7.909 0.081 RESID 86 (V): N 119.400 119.400 121.629 -2.229 RESID 86 (V): HA 5.170 5.170 4.594 0.576 RESID 86 (V): C 172.500 172.500 175.107 -2.607 RESID 86 (V): CA 59.750 59.750 60.993 -1.243 RESID 86 (V): CB 35.160 35.160 34.032 1.128 RESID 86 (V): H 8.210 8.210 8.449 -0.239 RESID 87 (I): N 127.100 127.100 128.162 -1.062 RESID 87 (I): HA 4.210 4.210 4.455 -0.245 RESID 87 (I): C 173.600 173.600 174.453 -0.853 RESID 87 (I): CA 60.470 60.470 60.347 0.123 RESID 87 (I): CB 41.490 41.490 40.087 1.403 RESID 87 (I): H 9.190 9.190 8.791 0.399 RESID 88 (L): N 125.700 125.700 127.663 -1.963 RESID 88 (L): HA 5.040 5.040 4.835 0.205 RESID 88 (L): C 174.500 174.500 175.765 -1.265 RESID 88 (L): CA 52.940 52.940 53.875 -0.935 RESID 88 (L): CB 43.510 43.510 44.394 -0.884 RESID 88 (L): H 7.840 7.840 8.479 -0.639 RESID 89 (D): N 127.800 127.800 122.997 4.803 RESID 89 (D): HA 4.770 4.770 4.850 -0.080 RESID 89 (D): C 174.100 174.100 175.810 -1.710 RESID 89 (D): CA 52.620 52.620 52.777 -0.157 RESID 89 (D): CB 44.070 44.070 44.388 -0.318 RESID 89 (D): H 8.280 8.280 8.734 -0.454 RESID 90 (E): N 122.400 122.400 122.648 -0.248 RESID 90 (E): HA 3.850 3.850 4.068 -0.218 RESID 90 (E): CA 58.830 58.830 59.050 -0.219 RESID 90 (E): CB 29.410 29.410 29.873 -0.463 RESID 90 (E): H 8.980 8.980 8.656 0.324 RESID 91 (N): HA 4.280 4.280 4.841 -0.561 RESID 91 (N): C 173.600 173.600 174.021 -0.421 RESID 91 (N): CA 54.160 54.160 52.189 1.971 RESID 91 (N): CB 39.900 39.900 39.770 0.130 RESID 92 (L): N 117.400 117.400 120.770 -3.370 RESID 92 (L): HA 5.030 5.030 4.689 0.341 RESID 92 (L): C 174.700 174.700 173.718 0.982 RESID 92 (L): CA 53.700 53.700 55.836 -2.135 RESID 92 (L): CB 47.250 47.250 45.901 1.349 RESID 92 (L): H 7.110 7.110 7.782 -0.672 RESID 93 (I): N 121.300 121.300 124.167 -2.867 RESID 93 (I): HA 4.450 4.450 4.564 -0.114 RESID 93 (I): C 174.000 174.000 174.316 -0.316 RESID 93 (I): CA 60.970 60.970 60.780 0.190 RESID 93 (I): CB 40.630 40.630 40.668 -0.038 RESID 93 (I): H 8.450 8.450 8.503 -0.053 RESID 94 (V): N 128.000 128.000 127.886 0.114 RESID 94 (V): HA 4.840 4.840 4.917 -0.077 RESID 94 (V): C 174.000 174.000 174.602 -0.602 RESID 94 (V): CA 61.100 61.100 60.908 0.192 RESID 94 (V): CB 32.120 32.120 34.295 -2.175 RESID 94 (V): H 8.970 8.970 8.568 0.402 RESID 95 (V): N 127.700 127.700 127.278 0.422 RESID 95 (V): HA 4.670 4.670 4.598 0.072 RESID 95 (V): C 173.300 173.300 174.590 -1.290 RESID 95 (V): CA 60.840 60.840 61.159 -0.319 RESID 95 (V): CB 34.240 34.240 35.075 -0.835 RESID 95 (V): H 9.420 9.420 8.675 0.745 RESID 96 (I): N 126.000 126.000 127.314 -1.314 RESID 96 (I): HA 5.220 5.220 4.970 0.250 RESID 96 (I): C 177.100 177.100 175.437 1.663 RESID 96 (I): CA 59.570 59.570 59.636 -0.066 RESID 96 (I): CB 40.750 40.750 40.601 0.149 RESID 96 (I): H 8.460 8.460 8.803 -0.343 RESID 97 (T): N 118.100 118.100 118.011 0.089 RESID 97 (T): HA 5.250 5.250 4.807 0.443 RESID 97 (T): C 176.300 176.300 175.509 0.791 RESID 97 (T): CA 59.650 59.650 59.614 0.036 RESID 97 (T): CB 71.890 71.890 71.104 0.786 RESID 97 (T): H 9.050 9.050 8.513 0.537 RESID 98 (E): N 120.100 120.100 123.371 -3.271 RESID 98 (E): HA 4.120 4.120 3.932 0.188 RESID 98 (E): C 176.200 176.200 177.470 -1.270 RESID 98 (E): CA 57.890 57.890 59.755 -1.865 RESID 98 (E): CB 29.530 29.530 29.735 -0.205 RESID 98 (E): H 9.220 9.220 8.192 1.028 RESID 99 (E): HA 4.150 4.150 4.328 -0.178 RESID 99 (E): C 174.200 174.200 175.756 -1.556 RESID 99 (E): CA 58.210 58.210 56.122 2.088 RESID 99 (E): CB 29.870 29.870 28.881 0.989 RESID 100 (N): N 113.200 113.200 114.645 -1.445 RESID 100 (N): HA 4.110 4.110 4.422 -0.312 RESID 100 (N): C 173.700 173.700 173.471 0.229 RESID 100 (N): CA 54.400 54.400 54.483 -0.083 RESID 100 (N): CB 35.860 35.860 36.329 -0.469 RESID 100 (N): H 8.020 8.020 8.071 -0.051 RESID 101 (E): N 115.500 115.500 118.224 -2.724 RESID 101 (E): HA 5.150 5.150 4.815 0.335 RESID 101 (E): C 174.900 174.900 174.406 0.494 RESID 101 (E): CA 55.050 55.050 55.193 -0.143 RESID 101 (E): CB 31.400 31.400 33.294 -1.894 RESID 101 (E): H 7.230 7.230 7.316 -0.086 RESID 102 (V): N 122.700 122.700 124.369 -1.669 RESID 102 (V): HA 4.920 4.920 4.515 0.405 RESID 102 (V): C 173.700 173.700 174.473 -0.773 RESID 102 (V): CA 60.920 60.920 61.463 -0.543 RESID 102 (V): CB 33.810 33.810 33.618 0.192 RESID 102 (V): H 8.710 8.710 8.831 -0.121 RESID 103 (L): N 127.300 127.300 127.774 -0.474 RESID 103 (L): HA 4.300 4.300 4.955 -0.655 RESID 103 (L): C 174.500 174.500 175.377 -0.877 RESID 103 (L): CA 53.820 53.820 53.714 0.106 RESID 103 (L): H 9.140 9.140 8.497 0.643 RESID 104 (I): N 122.200 122.200 121.356 0.844 RESID 104 (I): HA 4.740 4.740 4.742 -0.002 RESID 104 (I): C 173.600 173.600 174.496 -0.896 RESID 104 (I): CA 60.220 60.220 60.381 -0.161 RESID 104 (I): CB 39.150 39.150 39.890 -0.740 RESID 104 (I): H 8.470 8.470 8.222 0.248 RESID 105 (F): N 126.600 126.600 124.996 1.604 RESID 105 (F): HA 5.570 5.570 5.732 -0.162 RESID 105 (F): C 175.800 175.800 175.242 0.558 RESID 105 (F): CA 55.450 55.450 55.764 -0.314 RESID 105 (F): CB 43.670 43.670 42.648 1.022 RESID 105 (F): H 9.330 9.330 9.177 0.153 RESID 106 (N): N 116.000 116.000 118.334 -2.334 RESID 106 (N): HA 5.470 5.470 5.042 0.428 RESID 106 (N): C 176.700 176.700 176.881 -0.181 RESID 106 (N): CA 50.500 50.500 51.079 -0.579 RESID 106 (N): CB 38.600 38.600 39.642 -1.042 RESID 106 (N): H 7.710 7.710 8.335 -0.625 RESID 107 (Q): N 114.500 114.500 119.291 -4.791 RESID 107 (Q): HA 3.890 3.890 4.088 -0.198 RESID 107 (Q): C 173.700 173.700 176.818 -3.118 RESID 107 (Q): CA 57.510 57.510 58.532 -1.022 RESID 107 (Q): CB 27.090 27.090 28.637 -1.547 RESID 107 (Q): H 8.040 8.040 8.742 -0.702 RESID 108 (N): N 115.800 115.800 116.040 -0.240 RESID 108 (N): HA 4.670 4.670 4.653 0.017 RESID 108 (N): C 173.600 173.600 175.094 -1.494 RESID 108 (N): CA 52.090 52.090 53.005 -0.915 RESID 108 (N): CB 38.860 38.860 38.510 0.350 RESID 108 (N): H 7.440 7.440 8.219 -0.779 RESID 109 (L): N 115.200 115.200 119.380 -4.180 RESID 109 (L): HA 3.530 3.530 3.900 -0.370 RESID 109 (L): C 174.700 174.700 175.205 -0.505 RESID 109 (L): CA 55.770 55.770 56.055 -0.285 RESID 109 (L): CB 38.700 38.700 39.956 -1.256 RESID 109 (L): H 8.220 8.220 7.644 0.576 RESID 110 (E): N 117.600 117.600 118.680 -1.080 RESID 110 (E): HA 4.420 4.420 4.726 -0.306 RESID 110 (E): C 175.800 175.800 175.477 0.323 RESID 110 (E): CA 55.180 55.180 54.525 0.655 RESID 110 (E): CB 28.820 28.820 31.816 -2.996 RESID 110 (E): H 7.550 7.550 8.156 -0.606 RESID 111 (E): N 125.900 125.900 123.072 2.828 RESID 111 (E): HA 3.830 3.830 4.118 -0.288 RESID 111 (E): C 175.400 175.400 176.059 -0.659 RESID 111 (E): CA 56.640 56.640 56.951 -0.311 RESID 111 (E): CB 30.620 30.620 29.420 1.200 RESID 111 (E): H 8.350 8.350 8.917 -0.567 RESID 112 (L): N 128.000 128.000 128.249 -0.249 RESID 112 (L): HA 4.270 4.270 4.470 -0.200 RESID 112 (L): C 176.100 176.100 176.441 -0.341 RESID 112 (L): CA 55.030 55.030 55.471 -0.441 RESID 112 (L): CB 42.770 42.770 44.108 -1.338 RESID 112 (L): H 9.110 9.110 8.244 0.866 RESID 113 (Y): N 116.300 116.300 119.154 -2.854 RESID 113 (Y): HA 4.330 4.330 4.644 -0.314 RESID 113 (Y): C 171.700 171.700 172.980 -1.280 RESID 113 (Y): CA 57.960 57.960 57.246 0.714 RESID 113 (Y): CB 41.720 41.720 42.327 -0.607 RESID 113 (Y): H 7.250 7.250 7.429 -0.179 RESID 114 (R): N 126.200 126.200 126.524 -0.324 RESID 114 (R): HA 5.020 5.020 4.920 0.100 RESID 114 (R): C 173.500 173.500 174.257 -0.757 RESID 114 (R): CA 54.620 54.620 54.743 -0.123 RESID 114 (R): CB 33.450 33.450 32.663 0.787 RESID 114 (R): H 6.560 6.560 7.921 -1.361 RESID 115 (G): N 111.300 111.300 112.773 -1.473 RESID 115 (G): C 178.100 178.100 171.229 6.871 RESID 115 (G): CA 44.410 44.410 44.539 -0.129 RESID 115 (G): H 8.320 8.320 8.324 -0.004 RESID 116 (K): HA 4.770 4.770 4.543 0.227 RESID 116 (K): C 174.400 174.400 174.518 -0.118 RESID 116 (K): CA 55.190 55.190 55.175 0.015 RESID 116 (K): CB 34.340 34.340 35.119 -0.779 RESID 117 (F): N 125.800 125.800 124.387 1.413 RESID 117 (F): HA 4.550 4.550 4.852 -0.302 RESID 117 (F): C 174.000 174.000 176.488 -2.488 RESID 117 (F): CA 56.850 56.850 57.108 -0.258 RESID 117 (F): CB 41.160 41.160 40.922 0.237 RESID 117 (F): H 8.090 8.090 8.674 -0.584 RESID 119 (N): HA 4.660 4.660 4.806 -0.146 RESID 119 (N): C 173.500 173.500 174.462 -0.962 RESID 119 (N): CA 52.480 52.480 52.734 -0.254 RESID 119 (N): CB 38.190 38.190 38.590 -0.400 RESID 120 (L): N 120.200 120.200 122.742 -2.542 RESID 120 (L): HA 3.830 3.830 4.042 -0.212 RESID 120 (L): C 175.000 175.000 175.615 -0.615 RESID 120 (L): CA 56.270 56.270 56.318 -0.048 RESID 120 (L): CB 42.770 42.770 41.809 0.961 RESID 120 (L): H 6.900 6.900 7.660 -0.760 RESID 121 (N): N 124.200 124.200 124.715 -0.515 RESID 121 (N): HA 4.890 4.890 4.789 0.101 RESID 121 (N): C 174.300 174.300 175.318 -1.018 RESID 121 (N): CA 53.880 53.880 54.076 -0.196 RESID 121 (N): CB 40.440 40.440 40.960 -0.520 RESID 121 (N): H 8.900 8.900 8.376 0.524 RESID 122 (K): N 115.100 115.100 119.580 -4.480 RESID 122 (K): HA 4.470 4.470 4.616 -0.146 RESID 122 (K): C 172.500 172.500 174.122 -1.622 RESID 122 (K): CA 55.700 55.700 55.472 0.228 RESID 122 (K): CB 35.660 35.660 36.639 -0.980 RESID 122 (K): H 7.410 7.410 7.777 -0.367 RESID 123 (V): N 121.500 121.500 121.806 -0.306 RESID 123 (V): HA 4.820 4.820 4.429 0.391 RESID 123 (V): C 173.400 173.400 175.280 -1.880 RESID 123 (V): CA 60.690 60.690 61.308 -0.618 RESID 123 (V): CB 34.150 34.150 33.330 0.820 RESID 123 (V): H 7.730 7.730 8.378 -0.648 RESID 124 (L): N 126.600 126.600 129.547 -2.947 RESID 124 (L): HA 4.720 4.720 4.817 -0.097 RESID 124 (L): C 174.200 174.200 175.109 -0.909 RESID 124 (L): CA 53.380 53.380 54.037 -0.657 RESID 124 (L): CB 45.110 45.110 44.962 0.148 RESID 124 (L): H 9.060 9.060 8.507 0.553 RESID 125 (V): N 120.300 120.300 117.906 2.394 RESID 125 (V): HA 4.670 4.670 4.720 -0.050 RESID 125 (V): C 174.700 174.700 174.984 -0.284 RESID 125 (V): CA 60.290 60.290 59.934 0.356 RESID 125 (V): CB 34.250 34.250 34.473 -0.223 RESID 125 (V): H 8.030 8.030 8.341 -0.311 RESID 126 (R): N 127.100 127.100 124.684 2.416 RESID 126 (R): HA 4.470 4.470 4.672 -0.202 RESID 126 (R): C 174.400 174.400 175.552 -1.152 RESID 126 (R): CA 55.830 55.830 55.423 0.407 RESID 126 (R): CB 31.300 31.300 32.813 -1.513 RESID 126 (R): H 8.630 8.630 8.359 0.271 RESID 127 (N): HA 4.290 4.290 4.289 0.001 RESID 127 (N): C 172.600 172.600 174.617 -2.017 RESID 127 (N): CA 56.060 56.060 55.809 0.251 RESID 127 (N): CB 36.950 36.950 37.967 -1.017 RESID 128 (D): N 117.600 117.600 119.719 -2.119 RESID 128 (D): HA 4.450 4.450 4.629 -0.179 RESID 128 (D): C 174.000 174.000 175.129 -1.129 RESID 128 (D): CA 53.520 53.520 53.622 -0.102 RESID 128 (D): CB 39.810 39.810 41.290 -1.480 RESID 128 (D): H 8.560 8.560 8.429 0.131 RESID 129 (L): N 121.500 121.500 121.937 -0.437 RESID 129 (L): HA 5.070 5.070 4.639 0.431 RESID 129 (L): C 174.800 174.800 174.409 0.391 RESID 129 (L): CA 53.800 53.800 54.335 -0.535 RESID 129 (L): CB 45.120 45.120 44.934 0.186 RESID 129 (L): H 7.730 7.730 7.863 -0.133 RESID 130 (V): N 120.600 120.600 124.983 -4.383 RESID 130 (V): HA 4.710 4.710 4.455 0.255 RESID 130 (V): C 173.500 173.500 174.257 -0.757 RESID 130 (V): CA 60.520 60.520 60.879 -0.359 RESID 130 (V): CB 33.750 33.750 34.266 -0.516 RESID 130 (V): H 8.410 8.410 8.066 0.344 RESID 131 (V): HA 4.600 4.600 4.748 -0.148 RESID 131 (V): CA 60.590 60.590 60.795 -0.205 RESID 131 (V): CB 33.860 33.860 35.485 -1.625 RESID 132 (I): HA 4.300 4.300 4.406 -0.106 RESID 132 (I): C 174.900 174.900 174.335 0.565 RESID 132 (I): CA 60.480 60.480 60.273 0.207 RESID 132 (I): CB 40.050 40.050 40.706 -0.656 RESID 133 (I): N 126.200 126.200 127.017 -0.817 RESID 133 (I): HA 4.670 4.670 4.492 0.178 RESID 133 (I): C 174.200 174.200 174.138 0.062 RESID 133 (I): CA 59.930 59.930 58.541 1.389 RESID 133 (I): CB 39.120 39.120 38.154 0.966 RESID 133 (I): H 8.490 8.490 8.455 0.035 RESID 134 (D): N 130.100 130.100 125.344 4.756 RESID 134 (D): HA 4.950 4.950 5.176 -0.226 RESID 134 (D): C 174.600 174.600 176.710 -2.110 RESID 134 (D): CA 52.390 52.390 52.043 0.347 RESID 134 (D): CB 43.370 43.370 44.058 -0.688 RESID 134 (D): H 8.360 8.360 8.295 0.065 RESID 135 (E): N 118.000 118.000 120.927 -2.927 RESID 135 (E): HA 4.210 4.210 3.932 0.278 RESID 135 (E): C 176.200 176.200 177.410 -1.210 RESID 135 (E): CA 58.750 58.750 59.243 -0.493 RESID 135 (E): CB 30.290 30.290 29.697 0.593 RESID 135 (E): H 7.840 7.840 8.534 -0.694 RESID 136 (Q): N 115.200 115.200 115.223 -0.023 RESID 136 (Q): HA 4.870 4.870 4.344 0.526 RESID 136 (Q): C 174.900 174.900 175.549 -0.649 RESID 136 (Q): CA 55.500 55.500 56.249 -0.749 RESID 136 (Q): CB 30.930 30.930 30.344 0.586 RESID 136 (Q): H 8.860 8.860 7.956 0.904 RESID 137 (K): N 118.100 118.100 117.689 0.411 RESID 137 (K): HA 4.910 4.910 4.548 0.362 RESID 137 (K): C 172.400 172.400 174.008 -1.608 RESID 137 (K): CA 55.900 55.900 54.950 0.950 RESID 137 (K): CB 35.540 35.540 35.946 -0.406 RESID 137 (K): H 8.260 8.260 7.981 0.279 RESID 138 (L): N 123.500 123.500 123.893 -0.393 RESID 138 (L): HA 4.860 4.860 4.777 0.083 RESID 138 (L): C 174.400 174.400 176.049 -1.649 RESID 138 (L): CA 53.510 53.510 53.739 -0.229 RESID 138 (L): CB 44.960 44.960 44.487 0.473 RESID 138 (L): H 8.410 8.410 8.533 -0.123 RESID 139 (T): N 123.600 123.600 123.550 0.050 RESID 139 (T): HA 4.830 4.830 4.662 0.168 RESID 139 (T): C 171.400 171.400 172.515 -1.115 RESID 139 (T): CA 62.240 62.240 61.840 0.400 RESID 139 (T): CB 70.120 70.120 70.310 -0.190 RESID 139 (T): H 8.820 8.820 8.346 0.474 RESID 140 (L): N 130.500 130.500 128.939 1.561 RESID 140 (L): HA 5.030 5.030 4.644 0.386 RESID 140 (L): C 173.700 173.700 175.259 -1.559 RESID 140 (L): CA 53.380 53.380 54.429 -1.049 RESID 140 (L): CB 44.890 44.890 44.203 0.687 RESID 140 (L): H 9.250 9.250 8.621 0.629 RESID 141 (I): N 127.300 127.300 128.255 -0.955 RESID 141 (I): HA 4.660 4.660 4.339 0.321 RESID 141 (I): C 174.200 174.200 174.402 -0.202 RESID 141 (I): CA 59.510 59.510 60.494 -0.984 RESID 141 (I): CB 38.850 38.850 39.860 -1.010 RESID 141 (I): H 9.140 9.140 8.582 0.558 RESID 142 (R): N 126.500 126.500 126.716 -0.216 RESID 142 (R): HA 4.880 4.880 4.618 0.262 RESID 142 (R): C 175.100 175.100 176.163 -1.063 RESID 142 (R): CA 54.540 54.540 55.201 -0.661 RESID 142 (R): CB 31.500 31.500 31.903 -0.403 RESID 142 (R): H 8.550 8.550 8.746 -0.196 N HA C CA CB H RESID -1 (V): -3.112 -0.189 0.103 0.187 -0.360 -0.228 RESID 0 (I): -1.577 -0.319 0.321 1.004 0.136 -0.159 RESID 1 (M): -0.069 -0.267 -0.457 -0.634 -0.354 -0.029 RESID 2 (S): -3.383 -0.070 0.614 0.172 -1.752 -0.440 RESID 3 (E): 1.715 -0.200 -1.892 -0.121 -0.650 0.964 RESID 4 (L): 1.947 -0.031 -1.485 -0.644 1.498 0.392 RESID 5 (K): 0.586 0.256 0.245 -0.399 0.133 0.490 RESID 6 (L): -1.572 0.284 -0.654 -0.574 1.459 0.539 RESID 7 (K): 0.516 0.426 ----- -0.549 0.518 0.675 RESID 8 (P): ----- -0.557 ----- 0.194 -2.028 ----- RESID 9 (L): 1.101 -0.020 ----- 1.183 -1.377 0.599 RESID 10 (P): ----- 0.089 ----- 0.836 -0.722 ----- RESID 11 (K): -2.601 -0.151 -0.151 0.076 -1.555 -0.157 RESID 12 (V): -1.747 -0.035 -1.068 -1.159 0.134 -0.610 RESID 13 (E): 1.330 -0.116 -0.544 -0.920 -0.254 -0.095 RESID 14 (L): -0.603 -0.013 ----- -0.351 -0.095 0.167 RESID 15 (P): ----- 0.116 ----- -0.578 -0.238 ----- RESID 16 (P): ----- 0.145 ----- -0.566 -0.083 ----- RESID 17 (D): 0.551 0.043 0.083 -0.633 -0.229 -0.211 RESID 18 (F): -2.115 0.068 0.124 -0.883 -0.087 0.277 RESID 19 (V): -2.149 -0.280 -1.335 -0.769 -0.215 -0.181 RESID 20 (D): -0.228 -0.035 -0.498 -0.569 0.201 -0.329 RESID 21 (V): -0.548 -0.098 0.237 -0.572 0.065 -0.316 RESID 22 (I): -0.808 -0.262 -1.406 1.445 1.271 0.087 RESID 23 (R): -2.169 -0.540 -0.777 0.590 -0.020 0.127 RESID 24 (I): -1.724 0.037 2.010 -0.381 0.296 -0.221 RESID 25 (K): 0.398 0.106 0.224 -0.778 -0.604 0.321 RESID 26 (L): -2.466 0.066 -1.247 -1.815 0.520 0.071 RESID 27 (Q): 1.905 -0.314 0.346 0.954 -0.450 -0.459 RESID 28 (G): -0.671 ----- -0.504 0.324 ----- 0.307 RESID 29 (K): 0.087 -0.253 -0.263 0.632 -1.375 0.487 RESID 30 (T): 0.473 0.313 0.581 0.348 -0.393 0.073 RESID 31 (V): 1.079 -0.002 -0.634 -0.307 1.922 0.245 RESID 32 (R): -4.990 -0.062 0.466 -0.355 -0.046 -0.601 RESID 33 (T): -2.849 -0.402 -0.448 0.661 0.636 -0.264 RESID 34 (G): 2.087 ----- -0.174 0.146 ----- 0.552 RESID 35 (D): -1.254 -0.179 -0.583 0.383 -0.162 0.211 RESID 36 (V): -1.532 0.285 0.427 0.151 -0.728 -0.069 RESID 37 (I): -3.763 0.097 -0.564 -1.526 0.471 0.444 RESID 38 (G): -0.813 ----- -0.703 0.263 ----- 0.191 RESID 39 (I): -1.698 -0.035 -0.699 -1.017 -0.370 0.384 RESID 40 (S): -0.407 0.137 0.323 -0.303 -0.463 -0.160 RESID 41 (I): -1.235 -0.087 -0.342 -0.633 -0.565 0.391 RESID 42 (L): -2.837 -0.067 0.038 -0.119 -1.904 0.310 RESID 43 (G): -1.145 ----- -0.074 0.254 ----- -0.440 RESID 44 (K): -1.611 0.024 -0.454 -1.269 0.680 0.138 RESID 45 (E): -3.463 -0.160 0.146 0.577 -0.375 -0.220 RESID 46 (V): 2.521 -0.349 0.723 1.846 -0.922 0.299 RESID 47 (K): -3.196 0.285 -0.060 -0.179 0.870 -0.566 RESID 48 (F): -5.303 -0.109 -0.725 -0.946 0.887 0.342 RESID 49 (K): -1.192 -0.135 0.627 -0.620 -1.049 0.592 RESID 50 (V): 0.576 0.151 -0.948 -1.471 -1.407 1.208 RESID 51 (V): 3.840 -0.189 0.352 0.013 -0.107 0.112 RESID 52 (Q): -0.840 -0.234 -1.184 1.413 -0.003 -0.010 RESID 53 (A): 3.958 -0.086 -0.703 0.279 -2.186 -0.238 RESID 54 (Y): 0.588 -0.451 ----- -1.245 -0.691 0.402 RESID 55 (P): ----- -0.211 ----- 1.089 1.335 ----- RESID 56 (S): -8.708 -0.035 ----- -1.534 -0.011 -0.748 RESID 57 (P): ----- 0.417 ----- 0.629 2.572 ----- RESID 58 (L): -2.513 -0.220 -0.726 0.334 -1.322 0.541 RESID 59 (R): -0.350 0.517 0.096 -1.345 -0.265 -0.440 RESID 60 (V): -0.281 -0.536 0.542 1.549 -1.871 0.283 RESID 61 (E): 0.141 0.256 0.489 -0.375 -0.194 0.919 RESID 62 (D): -1.256 -0.131 0.178 0.411 -0.134 -0.115 RESID 63 (R): -5.779 0.024 -0.172 -1.107 0.082 -0.630 RESID 64 (T): 3.944 -0.260 -0.636 0.126 -0.040 0.096 RESID 65 (K): 3.724 -0.254 -1.010 0.462 -0.360 0.233 RESID 66 (I): 3.578 0.062 -1.302 -0.488 -2.082 -0.069 RESID 67 (T): 0.961 -0.273 -0.042 -0.641 0.384 0.333 RESID 68 (L): 0.365 0.115 -0.303 -0.931 -0.946 0.128 RESID 69 (V): -2.097 0.033 ----- -1.053 1.093 0.319 RESID 70 (T): -6.872 -0.062 ----- -1.724 -0.812 -0.496 RESID 72 (P): ----- -0.555 ----- 0.664 1.944 ----- RESID 73 (V): 1.284 0.105 -0.300 0.739 -0.973 0.058 RESID 74 (D): 2.968 0.075 -1.431 -0.302 2.133 -0.093 RESID 75 (V): -2.609 0.378 -0.670 -0.518 0.126 -0.598 RESID 76 (L): 2.159 0.074 -1.881 -0.709 0.766 0.774 RESID 77 (E): -3.262 0.777 -0.133 -1.713 2.120 -0.505 RESID 78 (A): -0.139 0.087 -1.285 -0.886 0.372 0.576 RESID 79 (K): ----- 0.023 -0.877 -0.055 -1.939 ----- RESID 80 (I): 3.538 -0.173 -2.222 -0.243 2.045 -1.130 RESID 81 (K): ----- -0.152 ----- -0.081 -0.246 ----- RESID 82 (G): -0.832 ----- 0.423 2.266 ----- -0.489 RESID 83 (I): 2.070 -0.501 -1.393 2.414 -0.448 0.204 RESID 84 (K): 0.996 0.132 -1.283 -1.012 0.389 0.510 RESID 85 (D): 0.419 -0.103 -0.530 -0.858 -0.800 0.081 RESID 86 (V): -2.229 0.576 -2.607 -1.243 1.128 -0.239 RESID 87 (I): -1.062 -0.245 -0.853 0.123 1.403 0.399 RESID 88 (L): -1.963 0.205 -1.265 -0.935 -0.884 -0.639 RESID 89 (D): 4.803 -0.080 -1.710 -0.157 -0.318 -0.454 RESID 90 (E): -0.248 -0.218 ----- -0.219 -0.463 0.324 RESID 91 (N): ----- -0.561 -0.421 1.971 0.130 ----- RESID 92 (L): -3.370 0.341 0.982 -2.135 1.349 -0.672 RESID 93 (I): -2.867 -0.114 -0.316 0.190 -0.038 -0.053 RESID 94 (V): 0.114 -0.077 -0.602 0.192 -2.175 0.402 RESID 95 (V): 0.422 0.072 -1.290 -0.319 -0.835 0.745 RESID 96 (I): -1.314 0.250 1.663 -0.066 0.149 -0.343 RESID 97 (T): 0.089 0.443 0.791 0.036 0.786 0.537 RESID 98 (E): -3.271 0.188 -1.270 -1.865 -0.205 1.028 RESID 99 (E): ----- -0.178 -1.556 2.088 0.989 ----- RESID 100 (N): -1.445 -0.312 0.229 -0.083 -0.469 -0.051 RESID 101 (E): -2.724 0.335 0.494 -0.143 -1.894 -0.086 RESID 102 (V): -1.669 0.405 -0.773 -0.543 0.192 -0.121 RESID 103 (L): -0.474 -0.655 -0.877 0.106 ----- 0.643 RESID 104 (I): 0.844 -0.002 -0.896 -0.161 -0.740 0.248 RESID 105 (F): 1.604 -0.162 0.558 -0.314 1.022 0.153 RESID 106 (N): -2.334 0.428 -0.181 -0.579 -1.042 -0.625 RESID 107 (Q): -4.791 -0.198 -3.118 -1.022 -1.547 -0.702 RESID 108 (N): -0.240 0.017 -1.494 -0.915 0.350 -0.779 RESID 109 (L): -4.180 -0.370 -0.505 -0.285 -1.256 0.576 RESID 110 (E): -1.080 -0.306 0.323 0.655 -2.996 -0.606 RESID 111 (E): 2.828 -0.288 -0.659 -0.311 1.200 -0.567 RESID 112 (L): -0.249 -0.200 -0.341 -0.441 -1.338 0.866 RESID 113 (Y): -2.854 -0.314 -1.280 0.714 -0.607 -0.179 RESID 114 (R): -0.324 0.100 -0.757 -0.123 0.787 -1.361 RESID 115 (G): -1.473 ----- 6.871 -0.129 ----- -0.004 RESID 116 (K): ----- 0.227 -0.118 0.015 -0.779 ----- RESID 117 (F): 1.413 -0.302 -2.488 -0.258 0.237 -0.584 RESID 119 (N): ----- -0.146 -0.962 -0.254 -0.400 ----- RESID 120 (L): -2.542 -0.212 -0.615 -0.048 0.961 -0.760 RESID 121 (N): -0.515 0.101 -1.018 -0.196 -0.520 0.524 RESID 122 (K): -4.480 -0.146 -1.622 0.228 -0.980 -0.367 RESID 123 (V): -0.306 0.391 -1.880 -0.618 0.820 -0.648 RESID 124 (L): -2.947 -0.097 -0.909 -0.657 0.148 0.553 RESID 125 (V): 2.394 -0.050 -0.284 0.356 -0.223 -0.311 RESID 126 (R): 2.416 -0.202 -1.152 0.407 -1.513 0.271 RESID 127 (N): ----- 0.001 -2.017 0.251 -1.017 ----- RESID 128 (D): -2.119 -0.179 -1.129 -0.102 -1.480 0.131 RESID 129 (L): -0.437 0.431 0.391 -0.535 0.186 -0.133 RESID 130 (V): -4.383 0.255 -0.757 -0.359 -0.516 0.344 RESID 131 (V): ----- -0.148 ----- -0.205 -1.625 ----- RESID 132 (I): ----- -0.106 0.565 0.207 -0.656 ----- RESID 133 (I): -0.817 0.178 0.062 1.389 0.966 0.035 RESID 134 (D): 4.756 -0.226 -2.110 0.347 -0.688 0.065 RESID 135 (E): -2.927 0.278 -1.210 -0.493 0.593 -0.694 RESID 136 (Q): -0.023 0.526 -0.649 -0.749 0.586 0.904 RESID 137 (K): 0.411 0.362 -1.608 0.950 -0.406 0.279 RESID 138 (L): -0.393 0.083 -1.649 -0.229 0.473 -0.123 RESID 139 (T): 0.050 0.168 -1.115 0.400 -0.190 0.474 RESID 140 (L): 1.561 0.386 -1.559 -1.049 0.687 0.629 RESID 141 (I): -0.955 0.321 -0.202 -0.984 -1.010 0.558 RESID 142 (R): -0.216 0.262 -1.063 -0.661 -0.403 -0.196 DATA CS_STAT_INFO N RMS: 2.447 ppm Count: 127 Average Difference: 0.709 +/- 2.351 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 150 Average Difference: 0.013 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 1.189 ppm Count: 125 Average Difference: 0.504 +/- 1.081 ppm DATA CS_STAT_INFO CA RMS: 0.841 ppm Count: 143 Average Difference: 0.155 +/- 0.829 ppm DATA CS_STAT_INFO CB RMS: 1.023 ppm Count: 135 Average Difference: 0.172 +/- 1.012 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 127 Average Difference: -0.038 +/- 0.478 ppm