For BMRB entry 18356: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.100 115.100 121.818 -6.718 RESID 2 (S): HA 4.820 4.820 4.478 0.342 RESID 2 (S): CA 62.300 62.300 60.032 2.268 RESID 2 (S): CB 67.300 67.300 63.612 3.688 RESID 2 (S): H 8.350 8.350 8.937 -0.587 RESID 3 (S): HA 3.860 3.860 4.594 -0.734 RESID 3 (S): CA 55.800 55.800 57.929 -2.129 RESID 3 (S): CB 61.300 61.300 63.043 -1.743 RESID 4 (G): N 110.700 110.700 109.211 1.489 RESID 4 (G): C 173.400 173.400 173.887 -0.487 RESID 4 (G): CA 45.100 45.100 44.946 0.154 RESID 4 (G): H 8.320 8.320 8.210 0.110 RESID 5 (V): N 119.400 119.400 119.839 -0.439 RESID 5 (V): HA 4.200 4.200 4.108 0.092 RESID 5 (V): C 175.300 175.300 175.838 -0.538 RESID 5 (V): CA 61.700 61.700 62.534 -0.834 RESID 5 (V): CB 33.100 33.100 32.541 0.558 RESID 5 (V): H 7.810 7.810 7.629 0.181 RESID 6 (M): N 124.000 124.000 129.094 -5.094 RESID 6 (M): HA 4.650 4.650 4.770 -0.120 RESID 6 (M): C 174.800 174.800 175.012 -0.212 RESID 6 (M): CA 54.200 54.200 54.603 -0.403 RESID 6 (M): CB 36.000 36.000 33.872 2.128 RESID 6 (M): H 8.180 8.180 9.034 -0.854 RESID 7 (V): N 122.400 122.400 119.720 2.680 RESID 7 (V): HA 4.090 4.090 4.373 -0.283 RESID 7 (V): C 175.500 175.500 174.942 0.558 RESID 7 (V): CA 62.300 62.300 60.501 1.799 RESID 7 (V): CB 32.500 32.500 32.619 -0.119 RESID 7 (V): H 8.790 8.790 8.407 0.383 RESID 8 (D): N 131.400 131.400 128.680 2.720 RESID 8 (D): HA 4.710 4.710 4.688 0.022 RESID 8 (D): C 175.800 175.800 177.165 -1.365 RESID 8 (D): CA 53.900 53.900 52.471 1.429 RESID 8 (D): CB 44.800 44.800 42.441 2.359 RESID 8 (D): H 8.800 8.800 8.528 0.272 RESID 9 (P): HA 4.480 4.480 4.137 0.343 RESID 9 (P): CA 63.000 63.000 64.896 -1.896 RESID 10 (D): N 116.700 116.700 118.248 -1.548 RESID 10 (D): HA 4.780 4.780 4.434 0.346 RESID 10 (D): C 179.100 179.100 178.521 0.579 RESID 10 (D): CA 56.200 56.200 56.259 -0.059 RESID 10 (D): CB 40.700 40.700 40.744 -0.044 RESID 10 (D): H 9.060 9.060 8.350 0.710 RESID 11 (V): N 122.600 122.600 119.672 2.928 RESID 11 (V): HA 3.630 3.630 3.690 -0.060 RESID 11 (V): C 176.900 176.900 177.780 -0.880 RESID 11 (V): CA 67.400 67.400 66.666 0.734 RESID 11 (V): CB 31.100 31.100 31.616 -0.516 RESID 11 (V): H 8.510 8.510 7.890 0.620 RESID 12 (Q): N 117.400 117.400 118.289 -0.889 RESID 12 (Q): HA 4.030 4.030 4.027 0.003 RESID 12 (Q): C 178.800 178.800 178.536 0.264 RESID 12 (Q): CA 59.800 59.800 59.208 0.592 RESID 12 (Q): CB 29.000 29.000 28.593 0.407 RESID 12 (Q): H 7.740 7.740 7.711 0.029 RESID 13 (T): N 113.600 113.600 116.985 -3.385 RESID 13 (T): HA 4.020 4.020 3.907 0.113 RESID 13 (T): C 177.600 177.600 176.885 0.715 RESID 13 (T): CA 66.100 66.100 66.033 0.067 RESID 13 (T): CB 68.400 68.400 68.558 -0.158 RESID 13 (T): H 7.910 7.910 7.569 0.341 RESID 14 (S): N 118.100 118.100 117.435 0.665 RESID 14 (S): HA 4.330 4.330 4.098 0.232 RESID 14 (S): C 175.900 175.900 175.786 0.114 RESID 14 (S): CA 63.400 63.400 61.792 1.608 RESID 14 (S): CB 62.300 62.300 62.629 -0.329 RESID 14 (S): H 8.630 8.630 8.242 0.388 RESID 15 (F): N 122.400 122.400 118.553 3.847 RESID 15 (F): HA 4.260 4.260 4.248 0.012 RESID 15 (F): C 178.900 178.900 177.087 1.813 RESID 15 (F): CA 62.200 62.200 59.390 2.810 RESID 15 (F): CB 40.000 40.000 38.343 1.657 RESID 15 (F): H 8.280 8.280 7.384 0.896 RESID 16 (Q): N 121.400 121.400 119.965 1.435 RESID 16 (Q): HA 3.970 3.970 4.009 -0.039 RESID 16 (Q): C 177.600 177.600 178.058 -0.458 RESID 16 (Q): CA 59.400 59.400 59.306 0.094 RESID 16 (Q): CB 28.100 28.100 28.468 -0.368 RESID 16 (Q): H 8.600 8.600 7.559 1.041 RESID 17 (K): N 117.000 117.000 117.648 -0.648 RESID 17 (K): HA 4.180 4.180 4.334 -0.154 RESID 17 (K): C 175.200 175.200 178.492 -3.292 RESID 17 (K): CA 58.800 58.800 58.236 0.564 RESID 17 (K): CB 33.300 33.300 31.876 1.424 RESID 17 (K): H 7.440 7.440 7.494 -0.054 RESID 18 (L): N 118.900 118.900 120.916 -2.016 RESID 18 (L): HA 4.440 4.440 4.641 -0.201 RESID 18 (L): C 173.600 173.600 177.446 -3.846 RESID 18 (L): CA 57.200 57.200 56.324 0.876 RESID 18 (L): CB 44.200 44.200 42.102 2.098 RESID 18 (L): H 7.510 7.510 7.191 0.319 RESID 19 (S): N 110.200 110.200 111.883 -1.683 RESID 19 (S): HA 3.980 3.980 4.444 -0.464 RESID 19 (S): C 174.400 174.400 175.341 -0.941 RESID 19 (S): CA 59.500 59.500 60.475 -0.975 RESID 19 (S): CB 65.200 65.200 63.786 1.414 RESID 19 (S): H 7.860 7.860 7.715 0.145 RESID 20 (E): N 120.500 120.500 118.440 2.060 RESID 20 (E): HA 4.530 4.530 4.473 0.057 RESID 20 (E): C 176.100 176.100 176.832 -0.732 RESID 20 (E): CA 55.400 55.400 56.329 -0.929 RESID 20 (E): CB 31.700 31.700 31.022 0.678 RESID 20 (E): H 7.990 7.990 7.650 0.340 RESID 21 (G): N 107.000 107.000 107.423 -0.423 RESID 21 (G): C 175.400 175.400 173.164 2.236 RESID 21 (G): CA 46.800 46.800 44.818 1.982 RESID 21 (G): H 8.480 8.480 7.548 0.932 RESID 22 (R): N 124.100 124.100 119.401 4.699 RESID 22 (R): HA 4.130 4.130 4.812 -0.682 RESID 22 (R): C 175.900 175.900 176.921 -1.021 RESID 22 (R): CA 56.900 56.900 55.329 1.571 RESID 22 (R): CB 29.900 29.900 30.345 -0.445 RESID 22 (R): H 8.680 8.680 8.644 0.036 RESID 23 (K): N 117.800 117.800 118.118 -0.318 RESID 23 (K): HA 3.950 3.950 4.394 -0.444 RESID 23 (K): C 176.200 176.200 177.523 -1.323 RESID 23 (K): CA 57.200 57.200 58.093 -0.893 RESID 23 (K): CB 29.900 29.900 32.398 -2.498 RESID 23 (K): H 8.130 8.130 8.168 -0.038 RESID 24 (E): N 117.900 117.900 119.223 -1.323 RESID 24 (E): HA 3.910 3.910 4.201 -0.291 RESID 24 (E): C 177.500 177.500 175.708 1.792 RESID 24 (E): CA 58.500 58.500 57.010 1.490 RESID 24 (E): CB 30.900 30.900 29.917 0.983 RESID 24 (E): H 8.170 8.170 8.755 -0.585 RESID 25 (Y): N 113.100 113.100 117.069 -3.969 RESID 25 (Y): HA 4.530 4.530 4.507 0.023 RESID 25 (Y): C 173.600 173.600 173.372 0.228 RESID 25 (Y): CA 55.300 55.300 57.200 -1.900 RESID 25 (Y): CB 40.200 40.200 42.031 -1.831 RESID 25 (Y): H 6.950 6.950 7.578 -0.628 RESID 26 (R): N 120.500 120.500 120.541 -0.041 RESID 26 (R): HA 4.660 4.660 4.560 0.100 RESID 26 (R): C 174.600 174.600 174.525 0.075 RESID 26 (R): CA 54.000 54.000 55.956 -1.956 RESID 26 (R): CB 31.500 31.500 31.758 -0.258 RESID 26 (R): H 9.450 9.450 7.890 1.560 RESID 27 (Y): N 109.700 109.700 115.333 -5.633 RESID 27 (Y): HA 4.930 4.930 5.734 -0.804 RESID 27 (Y): C 172.700 172.700 174.035 -1.335 RESID 27 (Y): CA 56.200 56.200 56.949 -0.749 RESID 27 (Y): CB 40.800 40.800 41.066 -0.266 RESID 27 (Y): H 7.450 7.450 7.158 0.292 RESID 28 (I): N 117.400 117.400 121.908 -4.508 RESID 28 (I): HA 4.780 4.780 4.537 0.243 RESID 28 (I): C 174.400 174.400 174.133 0.267 RESID 28 (I): CA 60.200 60.200 59.582 0.618 RESID 28 (I): CB 43.300 43.300 42.960 0.340 RESID 28 (I): H 8.750 8.750 8.529 0.221 RESID 29 (I): N 125.100 125.100 122.824 2.276 RESID 29 (I): HA 4.670 4.670 5.527 -0.857 RESID 29 (I): C 174.600 174.600 174.099 0.501 RESID 29 (I): CA 60.800 60.800 59.498 1.302 RESID 29 (I): CB 40.500 40.500 39.250 1.250 RESID 29 (I): H 9.180 9.180 7.927 1.253 RESID 30 (F): N 126.100 126.100 126.734 -0.634 RESID 30 (F): HA 5.760 5.760 5.626 0.134 RESID 30 (F): C 174.100 174.100 175.195 -1.095 RESID 30 (F): CA 55.900 55.900 56.870 -0.970 RESID 30 (F): CB 42.300 42.300 42.829 -0.529 RESID 30 (F): H 9.650 9.650 9.593 0.057 RESID 31 (K): N 118.900 118.900 119.095 -0.195 RESID 31 (K): HA 5.320 5.320 5.208 0.112 RESID 31 (K): C 173.000 173.000 174.577 -1.577 RESID 31 (K): CA 53.800 53.800 54.566 -0.766 RESID 31 (K): CB 38.100 38.100 36.327 1.773 RESID 31 (K): H 8.990 8.990 9.384 -0.394 RESID 32 (I): N 120.500 120.500 122.070 -1.570 RESID 32 (I): HA 4.780 4.780 4.821 -0.041 RESID 32 (I): C 175.200 175.200 174.211 0.989 RESID 32 (I): CA 60.700 60.700 59.719 0.981 RESID 32 (I): CB 41.300 41.300 40.637 0.663 RESID 32 (I): H 8.420 8.420 8.075 0.345 RESID 33 (D): N 130.100 130.100 129.199 0.901 RESID 33 (D): HA 4.880 4.880 4.902 -0.022 RESID 33 (D): C 175.300 175.300 176.491 -1.191 RESID 33 (D): CA 53.500 53.500 53.560 -0.060 RESID 33 (D): CB 44.500 44.500 43.696 0.804 RESID 33 (D): H 9.270 9.270 8.083 1.187 RESID 34 (E): N 123.600 123.600 123.204 0.396 RESID 34 (E): HA 3.730 3.730 4.382 -0.652 RESID 34 (E): C 175.000 175.000 177.756 -2.756 RESID 34 (E): CA 58.200 58.200 57.994 0.206 RESID 34 (E): CB 27.500 27.500 29.907 -2.407 RESID 34 (E): H 9.040 9.040 8.926 0.114 RESID 35 (N): N 114.200 114.200 117.620 -3.420 RESID 35 (N): HA 4.380 4.380 4.668 -0.288 RESID 35 (N): C 173.500 173.500 175.095 -1.595 RESID 35 (N): CA 53.700 53.700 54.471 -0.771 RESID 35 (N): CB 38.500 38.500 40.129 -1.629 RESID 35 (N): H 8.570 8.570 8.968 -0.398 RESID 36 (K): N 118.400 118.400 120.347 -1.947 RESID 36 (K): HA 5.340 5.340 4.527 0.813 RESID 36 (K): C 174.900 174.900 175.800 -0.900 RESID 36 (K): CA 54.500 54.500 54.518 -0.018 RESID 36 (K): CB 36.100 36.100 34.733 1.367 RESID 36 (K): H 7.750 7.750 7.685 0.065 RESID 37 (V): N 122.900 122.900 121.550 1.350 RESID 37 (V): HA 4.550 4.550 4.297 0.253 RESID 37 (V): C 174.600 174.600 174.374 0.226 RESID 37 (V): CA 62.000 62.000 61.539 0.461 RESID 37 (V): CB 32.300 32.300 29.596 2.704 RESID 37 (V): H 8.790 8.790 8.800 -0.010 RESID 38 (I): N 119.600 119.600 126.191 -6.591 RESID 38 (I): HA 4.880 4.880 5.013 -0.133 RESID 38 (I): C 176.200 176.200 175.140 1.060 RESID 38 (I): CA 59.300 59.300 59.832 -0.532 RESID 38 (I): CB 42.800 42.800 42.698 0.102 RESID 38 (I): H 9.230 9.230 8.330 0.900 RESID 39 (V): N 121.300 121.300 127.236 -5.936 RESID 39 (V): HA 3.850 3.850 4.649 -0.799 RESID 39 (V): C 175.300 175.300 175.374 -0.074 RESID 39 (V): CA 63.900 63.900 62.140 1.760 RESID 39 (V): CB 32.100 32.100 30.906 1.194 RESID 39 (V): H 9.070 9.070 8.549 0.521 RESID 40 (E): N 131.200 131.200 126.711 4.489 RESID 40 (E): HA 4.270 4.270 4.889 -0.619 RESID 40 (E): C 176.000 176.000 174.995 1.005 RESID 40 (E): CA 57.200 57.200 54.129 3.071 RESID 40 (E): CB 32.300 32.300 32.418 -0.118 RESID 40 (E): H 9.230 9.230 8.424 0.806 RESID 41 (A): N 118.100 118.100 124.751 -6.651 RESID 41 (A): HA 4.440 4.440 4.779 -0.339 RESID 41 (A): C 173.300 173.300 176.305 -3.005 RESID 41 (A): CA 52.000 52.000 50.928 1.072 RESID 41 (A): CB 21.800 21.800 20.165 1.635 RESID 41 (A): H 7.670 7.670 8.521 -0.851 RESID 42 (A): N 127.600 127.600 124.478 3.122 RESID 42 (A): HA 4.520 4.520 4.655 -0.135 RESID 42 (A): C 174.900 174.900 175.281 -0.381 RESID 42 (A): CA 51.700 51.700 51.060 0.640 RESID 42 (A): CB 19.100 19.100 21.446 -2.346 RESID 42 (A): H 8.480 8.480 8.468 0.012 RESID 43 (V): N 124.900 124.900 117.597 7.303 RESID 43 (V): HA 4.350 4.350 4.327 0.023 RESID 43 (V): C 176.100 176.100 175.591 0.509 RESID 43 (V): CA 62.100 62.100 61.543 0.557 RESID 43 (V): CB 34.300 34.300 32.421 1.879 RESID 43 (V): H 7.820 7.820 8.156 -0.336 RESID 44 (T): N 119.400 119.400 117.302 2.098 RESID 44 (T): HA 4.800 4.800 4.409 0.391 RESID 44 (T): C 174.300 174.300 175.785 -1.485 RESID 44 (T): CA 60.300 60.300 62.047 -1.748 RESID 44 (T): CB 71.200 71.200 70.014 1.186 RESID 44 (T): H 8.670 8.670 8.276 0.394 RESID 45 (Q): N 119.800 119.800 121.905 -2.105 RESID 45 (Q): HA 4.010 4.010 4.247 -0.237 RESID 45 (Q): C 179.600 179.600 177.134 2.466 RESID 45 (Q): CA 59.000 59.000 57.639 1.361 RESID 45 (Q): CB 27.600 27.600 28.848 -1.248 RESID 45 (Q): H 8.660 8.660 8.679 -0.019 RESID 46 (D): N 117.300 117.300 119.275 -1.975 RESID 46 (D): HA 4.390 4.390 4.224 0.166 RESID 46 (D): C 178.900 178.900 177.093 1.807 RESID 46 (D): CA 57.100 57.100 56.841 0.259 RESID 46 (D): CB 40.800 40.800 39.643 1.157 RESID 46 (D): H 8.430 8.430 8.313 0.117 RESID 47 (Q): N 118.900 118.900 117.670 1.230 RESID 47 (Q): HA 4.030 4.030 4.058 -0.028 RESID 47 (Q): C 178.000 178.000 177.478 0.522 RESID 47 (Q): CA 57.800 57.800 57.774 0.026 RESID 47 (Q): CB 29.100 29.100 28.424 0.676 RESID 47 (Q): H 7.830 7.830 7.602 0.228 RESID 48 (L): N 118.100 118.100 114.711 3.389 RESID 48 (L): HA 4.180 4.180 4.463 -0.283 RESID 48 (L): C 177.600 177.600 177.635 -0.035 RESID 48 (L): CA 56.300 56.300 56.282 0.018 RESID 48 (L): CB 43.100 43.100 41.698 1.402 RESID 48 (L): H 7.560 7.560 7.779 -0.219 RESID 49 (G): N 105.600 105.600 107.372 -1.772 RESID 49 (G): C 174.700 174.700 174.143 0.557 RESID 49 (G): CA 47.000 47.000 45.463 1.537 RESID 49 (G): H 7.570 7.570 7.953 -0.383 RESID 50 (I): N 117.700 117.700 121.876 -4.176 RESID 50 (I): HA 4.340 4.340 4.350 -0.010 RESID 50 (I): C 176.500 176.500 174.818 1.682 RESID 50 (I): CA 59.900 59.900 60.076 -0.176 RESID 50 (I): CB 38.900 38.900 41.329 -2.429 RESID 50 (I): H 7.940 7.940 8.229 -0.289 RESID 51 (T): N 117.500 117.500 120.856 -3.356 RESID 51 (T): HA 4.420 4.420 4.243 0.177 RESID 51 (T): C 174.900 174.900 175.836 -0.936 RESID 51 (T): CA 61.700 61.700 64.186 -2.486 RESID 51 (T): CB 69.900 69.900 69.344 0.557 RESID 51 (T): H 8.480 8.480 8.428 0.052 RESID 52 (G): N 111.200 111.200 110.632 0.568 RESID 52 (G): C 172.700 172.700 174.630 -1.930 RESID 52 (G): CA 44.600 44.600 45.951 -1.351 RESID 52 (G): H 8.080 8.080 8.563 -0.483 RESID 53 (D): N 120.800 120.800 120.389 0.411 RESID 53 (D): HA 4.660 4.660 4.642 0.018 RESID 53 (D): C 177.800 177.800 175.182 2.618 RESID 53 (D): CA 53.900 53.900 54.713 -0.813 RESID 53 (D): CB 42.700 42.700 40.383 2.317 RESID 53 (D): H 8.490 8.490 8.306 0.184 RESID 54 (D): N 124.100 124.100 123.286 0.814 RESID 54 (D): HA 4.630 4.630 4.466 0.164 RESID 54 (D): C 177.100 177.100 176.179 0.921 RESID 54 (D): CA 56.600 56.600 55.025 1.575 RESID 54 (D): CB 42.800 42.800 41.592 1.208 RESID 54 (D): H 8.500 8.500 8.575 -0.075 RESID 55 (Y): N 114.900 114.900 119.593 -4.693 RESID 55 (Y): HA 4.560 4.560 4.333 0.227 RESID 55 (Y): C 178.900 178.900 176.701 2.199 RESID 55 (Y): CA 62.400 62.400 60.062 2.337 RESID 55 (Y): CB 37.300 37.300 37.098 0.202 RESID 55 (Y): H 8.350 8.350 8.598 -0.248 RESID 56 (D): N 119.600 119.600 118.063 1.537 RESID 56 (D): HA 4.560 4.560 4.345 0.215 RESID 56 (D): C 177.300 177.300 177.472 -0.172 RESID 56 (D): CA 57.200 57.200 56.255 0.945 RESID 56 (D): CB 40.600 40.600 40.235 0.365 RESID 56 (D): H 8.320 8.320 7.874 0.446 RESID 57 (D): N 116.600 116.600 119.164 -2.564 RESID 57 (D): HA 4.940 4.940 4.579 0.361 RESID 57 (D): C 178.100 178.100 178.149 -0.049 RESID 57 (D): CA 52.400 52.400 55.559 -3.159 RESID 57 (D): CB 41.100 41.100 41.662 -0.562 RESID 57 (D): H 7.740 7.740 7.719 0.021 RESID 58 (S): N 117.600 117.600 114.819 2.781 RESID 58 (S): HA 4.800 4.800 4.483 0.317 RESID 58 (S): C 174.600 174.600 175.260 -0.660 RESID 58 (S): CA 60.200 60.200 59.300 0.900 RESID 58 (S): CB 63.000 63.000 64.623 -1.623 RESID 58 (S): H 8.130 8.130 7.972 0.158 RESID 59 (S): N 105.400 105.400 114.915 -9.515 RESID 59 (S): HA 4.580 4.580 4.449 0.131 RESID 59 (S): C 173.200 173.200 174.020 -0.820 RESID 59 (S): CA 60.500 60.500 59.928 0.572 RESID 59 (S): CB 66.100 66.100 61.630 4.470 RESID 59 (S): H 9.010 9.010 8.097 0.913 RESID 60 (K): N 123.100 123.100 118.081 5.019 RESID 60 (K): HA 4.080 4.080 4.641 -0.561 RESID 60 (K): C 176.500 176.500 177.155 -0.655 RESID 60 (K): CA 61.000 61.000 57.704 3.296 RESID 60 (K): CB 32.800 32.800 32.685 0.115 RESID 60 (K): H 7.450 7.450 7.801 -0.351 RESID 61 (A): N 120.700 120.700 123.567 -2.867 RESID 61 (A): HA 4.130 4.130 4.011 0.119 RESID 61 (A): C 181.800 181.800 178.666 3.134 RESID 61 (A): CA 55.500 55.500 55.244 0.256 RESID 61 (A): CB 17.900 17.900 18.467 -0.567 RESID 61 (A): H 8.800 8.800 7.808 0.992 RESID 62 (A): N 119.900 119.900 120.679 -0.779 RESID 62 (A): HA 4.040 4.040 3.795 0.245 RESID 62 (A): C 178.600 178.600 179.390 -0.790 RESID 62 (A): CA 55.400 55.400 54.728 0.672 RESID 62 (A): CB 19.700 19.700 18.228 1.472 RESID 62 (A): H 8.760 8.760 8.334 0.426 RESID 63 (F): N 120.400 120.400 116.423 3.977 RESID 63 (F): HA 3.660 3.660 4.289 -0.629 RESID 63 (F): C 177.300 177.300 178.168 -0.868 RESID 63 (F): CA 62.200 62.200 61.887 0.313 RESID 63 (F): CB 39.600 39.600 38.406 1.194 RESID 63 (F): H 9.380 9.380 7.891 1.489 RESID 64 (D): N 119.700 119.700 118.637 1.063 RESID 64 (D): HA 4.410 4.410 4.469 -0.059 RESID 64 (D): C 180.200 180.200 178.709 1.491 RESID 64 (D): CA 57.700 57.700 57.770 -0.070 RESID 64 (D): CB 39.600 39.600 40.529 -0.929 RESID 64 (D): H 9.180 9.180 7.897 1.283 RESID 65 (K): N 119.800 119.800 120.310 -0.510 RESID 65 (K): HA 4.080 4.080 4.093 -0.013 RESID 65 (K): C 179.100 179.100 178.162 0.938 RESID 65 (K): CA 59.600 59.600 58.736 0.864 RESID 65 (K): CB 32.500 32.500 32.001 0.499 RESID 65 (K): H 7.420 7.420 7.573 -0.153 RESID 66 (F): N 123.400 123.400 119.664 3.736 RESID 66 (F): HA 4.340 4.340 4.215 0.125 RESID 66 (F): C 175.900 175.900 177.878 -1.978 RESID 66 (F): CA 59.900 59.900 61.576 -1.676 RESID 66 (F): CB 38.300 38.300 38.890 -0.590 RESID 66 (F): H 8.000 8.000 8.526 -0.526 RESID 67 (V): N 120.200 120.200 118.074 2.126 RESID 67 (V): HA 2.600 2.600 3.872 -1.272 RESID 67 (V): C 177.700 177.700 177.129 0.571 RESID 67 (V): CA 67.100 67.100 64.843 2.257 RESID 67 (V): CB 31.700 31.700 31.720 -0.020 RESID 67 (V): H 8.500 8.500 7.895 0.605 RESID 68 (E): N 118.300 118.300 120.395 -2.095 RESID 68 (E): HA 3.800 3.800 4.075 -0.275 RESID 68 (E): C 178.800 178.800 178.488 0.312 RESID 68 (E): CA 59.500 59.500 59.112 0.388 RESID 68 (E): CB 29.400 29.400 29.305 0.095 RESID 68 (E): H 7.510 7.510 7.600 -0.090 RESID 69 (D): N 121.400 121.400 119.518 1.882 RESID 69 (D): HA 4.360 4.360 4.513 -0.153 RESID 69 (D): C 178.100 178.100 178.578 -0.478 RESID 69 (D): CA 56.500 56.500 56.727 -0.227 RESID 69 (D): CB 40.900 40.900 40.410 0.490 RESID 69 (D): H 7.750 7.750 7.660 0.090 RESID 70 (V): N 117.600 117.600 119.282 -1.682 RESID 70 (V): HA 3.050 3.050 3.554 -0.504 RESID 70 (V): C 179.900 179.900 177.549 2.351 RESID 70 (V): CA 67.500 67.500 65.981 1.518 RESID 70 (V): CB 32.400 32.400 30.606 1.794 RESID 70 (V): H 8.230 8.230 7.550 0.680 RESID 71 (K): N 120.900 120.900 120.002 0.898 RESID 71 (K): HA 3.450 3.450 3.964 -0.514 RESID 71 (K): C 177.700 177.700 178.652 -0.952 RESID 71 (K): CA 61.900 61.900 59.211 2.689 RESID 71 (K): CB 32.400 32.400 31.383 1.017 RESID 71 (K): H 8.900 8.900 7.747 1.153 RESID 72 (S): N 114.200 114.200 116.432 -2.232 RESID 72 (S): HA 4.340 4.340 4.138 0.202 RESID 72 (S): C 178.300 178.300 176.003 2.297 RESID 72 (S): CA 61.500 61.500 60.983 0.517 RESID 72 (S): CB 63.000 63.000 62.870 0.130 RESID 72 (S): H 8.000 8.000 8.349 -0.349 RESID 73 (R): N 119.700 119.700 118.677 1.023 RESID 73 (R): HA 4.160 4.160 4.046 0.114 RESID 73 (R): C 177.000 177.000 178.157 -1.157 RESID 73 (R): CA 58.700 58.700 58.872 -0.172 RESID 73 (R): CB 30.300 30.300 30.295 0.005 RESID 73 (R): H 8.430 8.430 7.891 0.539 RESID 74 (T): N 103.500 103.500 110.144 -6.644 RESID 74 (T): HA 4.210 4.210 4.330 -0.120 RESID 74 (T): C 173.500 173.500 174.267 -0.767 RESID 74 (T): CA 60.300 60.300 63.365 -3.065 RESID 74 (T): CB 70.100 70.100 69.186 0.914 RESID 74 (T): H 7.400 7.400 7.709 -0.309 RESID 75 (D): N 121.300 121.300 120.132 1.168 RESID 75 (D): HA 4.280 4.280 4.669 -0.389 RESID 75 (D): C 176.500 176.500 176.199 0.301 RESID 75 (D): CA 55.300 55.300 55.192 0.108 RESID 75 (D): CB 38.400 38.400 41.809 -3.409 RESID 75 (D): H 7.900 7.900 7.611 0.289 RESID 76 (N): N 116.400 116.400 117.467 -1.067 RESID 76 (N): HA 4.000 4.000 4.860 -0.860 RESID 76 (N): C 173.600 173.600 176.230 -2.630 RESID 76 (N): CA 54.000 54.000 52.775 1.225 RESID 76 (N): CB 36.600 36.600 39.419 -2.819 RESID 76 (N): H 9.070 9.070 7.629 1.441 RESID 77 (L): N 112.300 112.300 121.487 -9.187 RESID 77 (L): HA 3.670 3.670 4.294 -0.624 RESID 77 (L): C 175.200 175.200 176.864 -1.664 RESID 77 (L): CA 55.900 55.900 56.892 -0.992 RESID 77 (L): CB 37.900 37.900 41.806 -3.906 RESID 77 (L): H 7.840 7.840 8.277 -0.437 RESID 78 (T): N 106.000 106.000 115.160 -9.160 RESID 78 (T): HA 4.220 4.220 4.594 -0.374 RESID 78 (T): C 172.200 172.200 172.715 -0.515 RESID 78 (T): CA 60.600 60.600 62.133 -1.533 RESID 78 (T): CB 69.300 69.300 69.626 -0.326 RESID 78 (T): H 8.240 8.240 7.754 0.486 RESID 79 (D): N 118.600 118.600 122.243 -3.643 RESID 79 (D): HA 4.730 4.730 4.758 -0.028 RESID 79 (D): C 173.000 173.000 173.975 -0.975 RESID 79 (D): CA 51.500 51.500 53.184 -1.684 RESID 79 (D): CB 44.300 44.300 42.785 1.515 RESID 79 (D): H 7.490 7.490 7.897 -0.407 RESID 80 (C): N 115.900 115.900 116.767 -0.867 RESID 80 (C): HA 4.470 4.470 4.510 -0.040 RESID 80 (C): C 174.000 174.000 172.843 1.157 RESID 80 (C): CA 56.300 56.300 57.815 -1.515 RESID 80 (C): CB 29.500 29.500 31.525 -2.025 RESID 80 (C): H 8.480 8.480 8.267 0.213 RESID 81 (R): N 115.600 115.600 119.547 -3.947 RESID 81 (R): HA 4.680 4.680 5.070 -0.390 RESID 81 (R): C 175.500 175.500 174.175 1.325 RESID 81 (R): CA 54.200 54.200 53.893 0.307 RESID 81 (R): CB 39.000 39.000 34.078 4.923 RESID 81 (R): H 8.380 8.380 8.660 -0.280 RESID 82 (Y): N 114.200 114.200 121.354 -7.154 RESID 82 (Y): HA 5.780 5.780 5.072 0.708 RESID 82 (Y): C 175.200 175.200 174.423 0.777 RESID 82 (Y): CA 55.200 55.200 56.552 -1.352 RESID 82 (Y): CB 42.200 42.200 42.606 -0.406 RESID 82 (Y): H 8.170 8.170 9.272 -1.102 RESID 83 (A): N 121.300 121.300 125.284 -3.984 RESID 83 (A): HA 5.730 5.730 5.616 0.114 RESID 83 (A): C 175.900 175.900 175.420 0.480 RESID 83 (A): CA 52.000 52.000 50.157 1.843 RESID 83 (A): CB 24.300 24.300 22.361 1.939 RESID 83 (A): H 8.780 8.780 9.171 -0.391 RESID 84 (V): N 111.700 111.700 124.030 -12.330 RESID 84 (V): HA 6.180 6.180 5.426 0.754 RESID 84 (V): C 176.900 176.900 175.026 1.874 RESID 84 (V): CA 58.800 58.800 61.712 -2.912 RESID 84 (V): CB 35.600 35.600 34.308 1.292 RESID 84 (V): H 9.150 9.150 8.481 0.669 RESID 85 (F): N 121.600 121.600 121.943 -0.343 RESID 85 (F): HA 4.710 4.710 5.379 -0.669 RESID 85 (F): C 176.500 176.500 173.058 3.442 RESID 85 (F): CA 57.200 57.200 56.795 0.405 RESID 85 (F): CB 43.900 43.900 42.267 1.633 RESID 85 (F): H 8.780 8.780 8.563 0.217 RESID 86 (D): N 126.700 126.700 119.709 6.991 RESID 86 (D): HA 4.830 4.830 5.113 -0.283 RESID 86 (D): C 171.800 171.800 175.007 -3.207 RESID 86 (D): CA 54.300 54.300 53.252 1.048 RESID 86 (D): CB 40.300 40.300 43.091 -2.791 RESID 86 (D): H 7.490 7.490 9.010 -1.520 RESID 87 (F): N 135.000 135.000 122.996 12.004 RESID 87 (F): HA 3.980 3.980 4.857 -0.877 RESID 87 (F): C 173.600 173.600 174.367 -0.767 RESID 87 (F): CA 59.700 59.700 57.170 2.530 RESID 87 (F): CB 42.900 42.900 42.995 -0.095 RESID 87 (F): H 9.600 9.600 9.010 0.590 RESID 88 (K): N 127.700 127.700 128.955 -1.255 RESID 88 (K): HA 5.260 5.260 5.061 0.199 RESID 88 (K): C 176.200 176.200 175.228 0.972 RESID 88 (K): CA 55.500 55.500 55.704 -0.204 RESID 88 (K): CB 33.100 33.100 32.063 1.037 RESID 88 (K): H 7.550 7.550 8.461 -0.911 RESID 89 (F): N 119.700 119.700 123.380 -3.680 RESID 89 (F): HA 5.290 5.290 4.819 0.471 RESID 89 (F): C 172.100 172.100 174.090 -1.990 RESID 89 (F): CA 56.300 56.300 54.843 1.457 RESID 89 (F): CB 40.200 40.200 40.980 -0.780 RESID 89 (F): H 9.600 9.600 8.560 1.040 RESID 90 (T): N 111.800 111.800 113.043 -1.243 RESID 90 (T): HA 5.170 5.170 4.391 0.779 RESID 90 (T): C 174.100 174.100 173.071 1.029 RESID 90 (T): CA 60.500 60.500 60.893 -0.393 RESID 90 (T): CB 71.200 71.200 69.750 1.450 RESID 90 (T): H 8.170 8.170 8.477 -0.307 RESID 91 (C): N 121.300 121.300 123.860 -2.560 RESID 91 (C): HA 4.880 4.880 4.657 0.223 RESID 91 (C): C 173.600 173.600 174.163 -0.563 RESID 91 (C): CA 57.200 57.200 57.560 -0.360 RESID 91 (C): CB 30.300 30.300 31.099 -0.799 RESID 91 (C): H 8.810 8.810 8.396 0.414 RESID 92 (S): N 120.800 120.800 119.285 1.515 RESID 92 (S): HA 4.180 4.180 4.465 -0.285 RESID 92 (S): C 173.600 173.600 174.588 -0.988 RESID 92 (S): CA 58.300 58.300 58.448 -0.148 RESID 92 (S): CB 64.000 64.000 63.755 0.245 RESID 92 (S): H 8.960 8.960 8.356 0.604 RESID 93 (R): N 123.600 123.600 123.052 0.548 RESID 93 (R): HA 4.710 4.710 4.278 0.432 RESID 93 (R): C 176.300 176.300 174.762 1.538 RESID 93 (R): CA 54.800 54.800 56.147 -1.347 RESID 93 (R): CB 32.800 32.800 29.708 3.092 RESID 93 (R): H 8.140 8.140 8.462 -0.322 RESID 94 (V): N 124.700 124.700 125.532 -0.832 RESID 94 (V): HA 3.850 3.850 4.297 -0.447 RESID 94 (V): C 177.400 177.400 176.339 1.061 RESID 94 (V): CA 64.300 64.300 62.050 2.250 RESID 94 (V): CB 31.900 31.900 33.784 -1.884 RESID 94 (V): H 8.880 8.880 8.036 0.844 RESID 95 (G): N 115.100 115.100 117.834 -2.734 RESID 95 (G): C 174.100 174.100 173.233 0.867 RESID 95 (G): CA 45.800 45.800 45.834 -0.034 RESID 95 (G): H 8.900 8.900 8.746 0.154 RESID 96 (A): N 123.000 123.000 123.295 -0.295 RESID 96 (A): HA 4.520 4.520 4.724 -0.204 RESID 96 (A): C 177.500 177.500 177.092 0.408 RESID 96 (A): CA 52.100 52.100 50.886 1.214 RESID 96 (A): CB 20.300 20.300 21.027 -0.727 RESID 96 (A): H 8.070 8.070 7.442 0.628 RESID 97 (G): N 107.800 107.800 108.243 -0.443 RESID 97 (G): C 174.000 174.000 174.051 -0.051 RESID 97 (G): CA 45.300 45.300 44.700 0.600 RESID 97 (G): H 8.270 8.270 8.513 -0.243 RESID 98 (T): N 115.600 115.600 119.143 -3.543 RESID 98 (T): HA 4.720 4.720 4.062 0.658 RESID 98 (T): C 174.300 174.300 173.608 0.692 RESID 98 (T): CA 61.900 61.900 63.933 -2.033 RESID 98 (T): CB 70.400 70.400 69.483 0.917 RESID 98 (T): H 8.330 8.330 7.608 0.722 RESID 99 (S): N 119.900 119.900 119.430 0.470 RESID 99 (S): HA 4.660 4.660 4.958 -0.298 RESID 99 (S): C 173.000 173.000 173.206 -0.206 RESID 99 (S): CA 57.700 57.700 56.138 1.562 RESID 99 (S): CB 65.300 65.300 66.615 -1.315 RESID 99 (S): H 8.760 8.760 9.110 -0.350 RESID 100 (K): N 123.800 123.800 121.687 2.113 RESID 100 (K): HA 4.260 4.260 4.223 0.037 RESID 100 (K): C 175.600 175.600 175.950 -0.350 RESID 100 (K): CA 56.900 56.900 56.532 0.368 RESID 100 (K): CB 33.000 33.000 32.012 0.988 RESID 100 (K): H 8.280 8.280 8.336 -0.056 RESID 101 (M): N 123.200 123.200 124.069 -0.869 RESID 101 (M): HA 4.510 4.510 4.603 -0.092 RESID 101 (M): C 172.700 172.700 174.541 -1.841 RESID 101 (M): CA 54.600 54.600 54.696 -0.096 RESID 101 (M): CB 35.900 35.900 37.725 -1.825 RESID 101 (M): H 8.910 8.910 7.759 1.151 RESID 102 (D): N 119.000 119.000 121.276 -2.276 RESID 102 (D): HA 5.690 5.690 4.703 0.987 RESID 102 (D): C 175.600 175.600 174.873 0.727 RESID 102 (D): CA 52.500 52.500 53.940 -1.440 RESID 102 (D): CB 42.700 42.700 40.671 2.029 RESID 102 (D): H 8.030 8.030 8.561 -0.531 RESID 103 (K): N 122.100 122.100 123.794 -1.694 RESID 103 (K): HA 4.810 4.810 4.737 0.073 RESID 103 (K): C 174.400 174.400 175.187 -0.787 RESID 103 (K): CA 53.400 53.400 53.608 -0.208 RESID 103 (K): CB 36.500 36.500 34.768 1.732 RESID 103 (K): H 9.340 9.340 8.021 1.319 RESID 104 (I): N 123.500 123.500 126.178 -2.678 RESID 104 (I): HA 3.780 3.780 4.392 -0.612 RESID 104 (I): C 175.900 175.900 174.873 1.027 RESID 104 (I): CA 61.700 61.700 61.148 0.552 RESID 104 (I): CB 37.700 37.700 38.648 -0.948 RESID 104 (I): H 8.810 8.810 8.894 -0.084 RESID 105 (I): N 119.200 119.200 124.815 -5.615 RESID 105 (I): HA 5.310 5.310 4.650 0.660 RESID 105 (I): C 174.200 174.200 173.280 0.920 RESID 105 (I): CA 59.700 59.700 58.820 0.880 RESID 105 (I): CB 39.800 39.800 41.168 -1.368 RESID 105 (I): H 8.130 8.130 8.730 -0.600 RESID 106 (F): N 125.800 125.800 122.481 3.319 RESID 106 (F): HA 5.680 5.680 5.412 0.268 RESID 106 (F): C 173.500 173.500 173.110 0.390 RESID 106 (F): CA 56.000 56.000 55.165 0.835 RESID 106 (F): CB 43.000 43.000 42.699 0.301 RESID 106 (F): H 9.570 9.570 8.860 0.710 RESID 107 (L): N 125.900 125.900 123.634 2.266 RESID 107 (L): HA 5.300 5.300 4.497 0.803 RESID 107 (L): C 174.600 174.600 174.818 -0.218 RESID 107 (L): CA 53.300 53.300 51.916 1.384 RESID 107 (L): CB 44.400 44.400 44.156 0.244 RESID 107 (L): H 9.320 9.320 8.579 0.741 RESID 108 (Q): N 124.800 124.800 121.605 3.195 RESID 108 (Q): HA 4.670 4.670 4.474 0.196 RESID 108 (Q): C 173.900 173.900 175.022 -1.122 RESID 108 (Q): CA 55.500 55.500 54.514 0.986 RESID 108 (Q): CB 30.200 30.200 29.329 0.871 RESID 108 (Q): H 8.620 8.620 8.440 0.180 RESID 109 (I): N 128.400 128.400 126.244 2.156 RESID 109 (I): HA 4.340 4.340 4.108 0.232 RESID 109 (I): C 173.800 173.800 174.730 -0.930 RESID 109 (I): CA 61.500 61.500 59.470 2.030 RESID 109 (I): CB 37.600 37.600 35.988 1.612 RESID 109 (I): H 8.550 8.550 8.547 0.003 RESID 110 (C): N 125.800 125.800 126.619 -0.819 RESID 110 (C): HA 5.340 5.340 4.728 0.612 RESID 110 (C): C 171.200 171.200 172.568 -1.368 RESID 110 (C): CA 54.400 54.400 55.797 -1.397 RESID 110 (C): CB 29.400 29.400 30.539 -1.139 RESID 110 (C): H 8.330 8.330 8.301 0.029 RESID 111 (P): HA 4.470 4.470 4.480 -0.010 RESID 111 (P): CA 59.500 59.500 62.783 -3.283 RESID 112 (D): N 120.600 120.600 124.437 -3.837 RESID 112 (D): HA 4.260 4.260 4.510 -0.250 RESID 112 (D): C 177.400 177.400 177.434 -0.034 RESID 112 (D): CA 57.700 57.700 55.904 1.796 RESID 112 (D): CB 41.300 41.300 41.262 0.038 RESID 112 (D): H 8.390 8.390 8.831 -0.441 RESID 113 (G): N 103.400 103.400 108.581 -5.181 RESID 113 (G): C 174.500 174.500 173.442 1.058 RESID 113 (G): CA 45.500 45.500 44.927 0.573 RESID 113 (G): H 8.520 8.520 8.522 -0.002 RESID 114 (A): N 122.000 122.000 125.007 -3.007 RESID 114 (A): HA 4.360 4.360 4.604 -0.244 RESID 114 (A): C 176.200 176.200 175.829 0.371 RESID 114 (A): CA 51.000 51.000 51.080 -0.080 RESID 114 (A): CB 20.500 20.500 20.632 -0.132 RESID 114 (A): H 7.560 7.560 8.005 -0.445 RESID 115 (S): N 115.900 115.900 116.041 -0.141 RESID 115 (S): HA 4.400 4.400 4.395 0.005 RESID 115 (S): C 175.600 175.600 175.889 -0.289 RESID 115 (S): CA 57.700 57.700 58.921 -1.221 RESID 115 (S): CB 64.400 64.400 63.481 0.919 RESID 115 (S): H 8.620 8.620 8.546 0.074 RESID 116 (I): N 123.700 123.700 127.282 -3.582 RESID 116 (I): HA 4.740 4.740 3.837 0.903 RESID 116 (I): C 177.600 177.600 176.928 0.672 RESID 116 (I): CA 61.900 61.900 64.793 -2.893 RESID 116 (I): CB 37.800 37.800 38.189 -0.389 RESID 116 (I): H 8.810 8.810 8.612 0.198 RESID 117 (K): N 119.200 119.200 119.036 0.164 RESID 117 (K): HA 4.080 4.080 4.055 0.025 RESID 117 (K): C 179.400 179.400 178.737 0.663 RESID 117 (K): CA 59.600 59.600 59.041 0.559 RESID 117 (K): CB 32.700 32.700 31.080 1.620 RESID 117 (K): H 8.140 8.140 8.328 -0.188 RESID 118 (K): N 118.700 118.700 119.775 -1.075 RESID 118 (K): HA 4.290 4.290 3.936 0.354 RESID 118 (K): C 178.700 178.700 178.425 0.275 RESID 118 (K): CA 58.500 58.500 57.958 0.542 RESID 118 (K): CB 32.500 32.500 31.545 0.955 RESID 118 (K): H 7.570 7.570 7.491 0.079 RESID 119 (K): N 118.900 118.900 120.023 -1.123 RESID 119 (K): HA 4.340 4.340 4.406 -0.066 RESID 119 (K): C 179.600 179.600 179.043 0.557 RESID 119 (K): CA 61.300 61.300 58.726 2.574 RESID 119 (K): CB 32.300 32.300 31.904 0.397 RESID 119 (K): H 8.450 8.450 7.697 0.753 RESID 120 (M): N 117.400 117.400 118.071 -0.671 RESID 120 (M): HA 4.290 4.290 4.318 -0.028 RESID 120 (M): C 179.500 179.500 178.445 1.055 RESID 120 (M): CA 59.100 59.100 57.413 1.687 RESID 120 (M): CB 32.400 32.400 31.746 0.654 RESID 120 (M): H 8.420 8.420 7.635 0.785 RESID 121 (V): N 121.800 121.800 119.819 1.981 RESID 121 (V): HA 3.980 3.980 3.640 0.340 RESID 121 (V): C 179.200 179.200 178.607 0.593 RESID 121 (V): CA 66.200 66.200 66.330 -0.130 RESID 121 (V): CB 32.300 32.300 30.620 1.680 RESID 121 (V): H 8.000 8.000 7.409 0.591 RESID 122 (Y): N 121.300 121.300 119.948 1.352 RESID 122 (Y): HA 4.230 4.230 4.312 -0.082 RESID 122 (Y): C 180.700 180.700 178.197 2.503 RESID 122 (Y): CA 61.400 61.400 60.906 0.494 RESID 122 (Y): CB 38.300 38.300 36.572 1.728 RESID 122 (Y): H 8.610 8.610 8.550 0.060 RESID 123 (A): N 124.000 124.000 121.630 2.370 RESID 123 (A): HA 4.360 4.360 3.995 0.365 RESID 123 (A): C 180.800 180.800 179.236 1.564 RESID 123 (A): CA 55.800 55.800 55.444 0.356 RESID 123 (A): CB 18.200 18.200 18.171 0.029 RESID 123 (A): H 8.760 8.760 7.947 0.813 RESID 124 (S): N 113.200 113.200 110.819 2.381 RESID 124 (S): HA 4.340 4.340 4.428 -0.088 RESID 124 (S): C 176.400 176.400 175.067 1.333 RESID 124 (S): CA 61.500 61.500 59.278 2.223 RESID 124 (S): CB 63.300 63.300 62.626 0.674 RESID 124 (S): H 8.500 8.500 7.898 0.602 RESID 125 (S): N 115.200 115.200 117.554 -2.354 RESID 125 (S): HA 4.460 4.460 4.518 -0.058 RESID 125 (S): C 173.100 173.100 175.116 -2.016 RESID 125 (S): CA 59.400 59.400 61.066 -1.665 RESID 125 (S): CB 63.400 63.400 63.925 -0.525 RESID 125 (S): H 7.480 7.480 7.605 -0.125 RESID 126 (A): N 122.600 122.600 124.068 -1.468 RESID 126 (A): HA 3.780 3.780 3.765 0.015 RESID 126 (A): C 178.600 178.600 179.115 -0.515 RESID 126 (A): CA 54.900 54.900 54.875 0.025 RESID 126 (A): CB 18.700 18.700 18.235 0.465 RESID 126 (A): H 7.100 7.100 8.559 -1.459 RESID 127 (A): N 118.800 118.800 120.522 -1.722 RESID 127 (A): HA 3.860 3.860 3.915 -0.055 RESID 127 (A): C 179.700 179.700 178.912 0.788 RESID 127 (A): CA 55.200 55.200 55.094 0.106 RESID 127 (A): CB 17.700 17.700 18.450 -0.750 RESID 127 (A): H 8.480 8.480 8.061 0.419 RESID 128 (A): N 120.700 120.700 121.559 -0.859 RESID 128 (A): HA 3.990 3.990 3.947 0.043 RESID 128 (A): C 180.600 180.600 179.381 1.219 RESID 128 (A): CA 55.100 55.100 54.891 0.209 RESID 128 (A): CB 17.900 17.900 18.245 -0.345 RESID 128 (A): H 7.800 7.800 7.120 0.680 RESID 129 (I): N 114.900 114.900 119.626 -4.726 RESID 129 (I): HA 3.780 3.780 3.639 0.141 RESID 129 (I): C 176.100 176.100 177.070 -0.970 RESID 129 (I): CA 63.300 63.300 63.250 0.050 RESID 129 (I): CB 37.200 37.200 36.998 0.202 RESID 129 (I): H 7.180 7.180 7.450 -0.270 RESID 130 (K): N 122.400 122.400 119.739 2.661 RESID 130 (K): HA 3.870 3.870 3.327 0.543 RESID 130 (K): C 178.400 178.400 178.550 -0.150 RESID 130 (K): CA 61.100 61.100 59.608 1.492 RESID 130 (K): CB 31.500 31.500 32.008 -0.508 RESID 130 (K): H 7.870 7.870 7.974 -0.104 RESID 131 (T): N 113.000 113.000 114.965 -1.965 RESID 131 (T): HA 3.870 3.870 4.122 -0.252 RESID 131 (T): C 176.300 176.300 176.894 -0.594 RESID 131 (T): CA 65.900 65.900 65.877 0.023 RESID 131 (T): CB 68.700 68.700 67.995 0.705 RESID 131 (T): H 8.000 8.000 8.081 -0.081 RESID 132 (S): N 117.300 117.300 116.683 0.617 RESID 132 (S): HA 4.100 4.100 4.215 -0.115 RESID 132 (S): C 174.900 174.900 175.761 -0.861 RESID 132 (S): CA 61.900 61.900 61.230 0.670 RESID 132 (S): CB 63.300 63.300 63.106 0.194 RESID 132 (S): H 7.290 7.290 7.504 -0.214 RESID 133 (L): N 118.100 118.100 115.054 3.046 RESID 133 (L): HA 3.700 3.700 4.433 -0.733 RESID 133 (L): C 176.600 176.600 176.230 0.370 RESID 133 (L): CA 56.300 56.300 54.980 1.320 RESID 133 (L): CB 40.400 40.400 42.581 -2.182 RESID 133 (L): H 7.330 7.330 7.232 0.098 RESID 134 (G): N 105.600 105.600 105.326 0.274 RESID 134 (G): C 174.800 174.800 174.779 0.021 RESID 134 (G): CA 45.300 45.300 45.452 -0.152 RESID 134 (G): H 7.420 7.420 7.869 -0.449 RESID 135 (T): N 116.600 116.600 118.808 -2.208 RESID 135 (T): HA 3.870 3.870 4.010 -0.140 RESID 135 (T): C 176.000 176.000 174.528 1.472 RESID 135 (T): CA 63.900 63.900 65.199 -1.299 RESID 135 (T): CB 68.600 68.600 69.128 -0.528 RESID 135 (T): H 8.450 8.450 8.321 0.129 RESID 136 (G): N 109.300 109.300 105.994 3.306 RESID 136 (G): C 175.000 175.000 174.105 0.895 RESID 136 (G): CA 45.700 45.700 45.194 0.506 RESID 136 (G): H 8.720 8.720 8.307 0.413 RESID 137 (K): N 118.500 118.500 118.982 -0.482 RESID 137 (K): HA 4.500 4.500 4.338 0.162 RESID 137 (K): C 176.200 176.200 176.211 -0.011 RESID 137 (K): CA 56.300 56.300 56.324 -0.024 RESID 137 (K): CB 34.100 34.100 32.412 1.688 RESID 137 (K): H 8.110 8.110 8.225 -0.115 RESID 138 (I): N 111.400 111.400 114.643 -3.243 RESID 138 (I): HA 5.050 5.050 4.623 0.427 RESID 138 (I): C 174.700 174.700 174.707 -0.007 RESID 138 (I): CA 59.500 59.500 59.199 0.301 RESID 138 (I): CB 41.600 41.600 40.891 0.709 RESID 138 (I): H 7.270 7.270 7.157 0.113 RESID 139 (L): N 124.600 124.600 123.674 0.926 RESID 139 (L): HA 4.690 4.690 4.791 -0.101 RESID 139 (L): C 175.600 175.600 175.129 0.471 RESID 139 (L): CA 54.200 54.200 53.751 0.449 RESID 139 (L): CB 43.800 43.800 44.202 -0.402 RESID 139 (L): H 8.450 8.450 8.458 -0.008 RESID 140 (Q): N 123.500 123.500 121.781 1.719 RESID 140 (Q): HA 5.350 5.350 5.637 -0.287 RESID 140 (Q): C 174.900 174.900 174.980 -0.080 RESID 140 (Q): CA 55.800 55.800 53.642 2.158 RESID 140 (Q): CB 30.900 30.900 31.912 -1.012 RESID 140 (Q): H 8.590 8.590 8.367 0.223 RESID 141 (F): N 120.500 120.500 117.300 3.200 RESID 141 (F): HA 4.870 4.870 4.817 0.053 RESID 141 (F): C 174.700 174.700 172.907 1.793 RESID 141 (F): CA 57.300 57.300 56.703 0.597 RESID 141 (F): CB 42.800 42.800 41.207 1.593 RESID 141 (F): H 9.280 9.280 8.330 0.950 RESID 142 (Q): N 123.700 123.700 123.353 0.347 RESID 142 (Q): HA 4.880 4.880 4.918 -0.038 RESID 142 (Q): C 174.900 174.900 174.971 -0.071 RESID 142 (Q): CA 55.500 55.500 54.197 1.303 RESID 142 (Q): CB 30.200 30.200 32.275 -2.075 RESID 142 (Q): H 9.080 9.080 8.479 0.601 RESID 143 (V): N 120.900 120.900 121.592 -0.692 RESID 143 (V): HA 4.600 4.600 4.573 0.027 RESID 143 (V): C 174.800 174.800 174.577 0.223 RESID 143 (V): CA 60.900 60.900 60.336 0.564 RESID 143 (V): CB 35.700 35.700 33.435 2.265 RESID 143 (V): H 8.560 8.560 8.890 -0.330 RESID 144 (S): N 120.500 120.500 120.143 0.357 RESID 144 (S): HA 4.740 4.740 4.597 0.143 RESID 144 (S): C 173.200 173.200 173.767 -0.567 RESID 144 (S): CA 58.200 58.200 58.094 0.106 RESID 144 (S): CB 65.600 65.600 63.774 1.826 RESID 144 (S): H 9.640 9.640 8.874 0.766 RESID 145 (D): N 118.600 118.600 119.192 -0.592 RESID 145 (D): HA 4.700 4.700 4.821 -0.121 RESID 145 (D): C 175.500 175.500 175.931 -0.431 RESID 145 (D): CA 53.300 53.300 53.163 0.137 RESID 145 (D): CB 44.100 44.100 42.733 1.367 RESID 145 (D): H 7.760 7.760 7.599 0.161 RESID 146 (E): N 119.900 119.900 123.686 -3.786 RESID 146 (E): HA 3.780 3.780 4.172 -0.392 RESID 146 (E): C 177.800 177.800 177.634 0.166 RESID 146 (E): CA 59.700 59.700 58.850 0.850 RESID 146 (E): CB 29.800 29.800 29.863 -0.063 RESID 146 (E): H 8.950 8.950 8.778 0.172 RESID 147 (S): N 116.700 116.700 115.390 1.310 RESID 147 (S): HA 4.190 4.190 4.275 -0.085 RESID 147 (S): C 176.600 176.600 175.861 0.739 RESID 147 (S): CA 61.500 61.500 60.876 0.624 RESID 147 (S): CB 60.100 60.100 62.819 -2.720 RESID 147 (S): H 8.660 8.660 8.182 0.478 RESID 148 (E): N 120.300 120.300 120.424 -0.124 RESID 148 (E): HA 4.160 4.160 4.213 -0.053 RESID 148 (E): C 176.200 176.200 176.648 -0.448 RESID 148 (E): CA 57.600 57.600 57.229 0.371 RESID 148 (E): CB 30.900 30.900 28.745 2.155 RESID 148 (E): H 7.940 7.940 8.210 -0.270 RESID 149 (M): N 116.000 116.000 117.210 -1.210 RESID 149 (M): HA 4.530 4.530 4.498 0.032 RESID 149 (M): C 173.000 173.000 175.951 -2.951 RESID 149 (M): CA 53.400 53.400 55.275 -1.875 RESID 149 (M): CB 32.900 32.900 32.847 0.053 RESID 149 (M): H 7.500 7.500 7.372 0.128 RESID 150 (S): N 112.400 112.400 116.033 -3.633 RESID 150 (S): HA 4.710 4.710 4.418 0.292 RESID 150 (S): C 174.100 174.100 175.088 -0.988 RESID 150 (S): CA 56.900 56.900 58.272 -1.372 RESID 150 (S): CB 65.300 65.300 64.182 1.118 RESID 150 (S): H 7.100 7.100 7.464 -0.364 RESID 151 (H): N 125.700 125.700 122.950 2.750 RESID 151 (H): HA 4.670 4.670 4.035 0.635 RESID 151 (H): C 175.900 175.900 176.892 -0.992 RESID 151 (H): CA 62.300 62.300 58.655 3.645 RESID 151 (H): CB 31.900 31.900 29.067 2.833 RESID 151 (H): H 9.510 9.510 8.568 0.942 RESID 152 (K): N 115.700 115.700 121.037 -5.337 RESID 152 (K): HA 3.690 3.690 3.681 0.009 RESID 152 (K): C 178.700 178.700 178.687 0.013 RESID 152 (K): CA 59.200 59.200 59.159 0.041 RESID 152 (K): CB 32.700 32.700 31.217 1.483 RESID 152 (K): H 8.380 8.380 7.688 0.692 RESID 153 (E): N 117.400 117.400 118.923 -1.523 RESID 153 (E): HA 4.070 4.070 4.136 -0.066 RESID 153 (E): C 179.100 179.100 178.793 0.307 RESID 153 (E): CA 58.500 58.500 57.320 1.180 RESID 153 (E): CB 29.300 29.300 29.519 -0.219 RESID 153 (E): H 7.360 7.360 7.977 -0.617 RESID 154 (L): N 121.200 121.200 122.711 -1.511 RESID 154 (L): HA 3.530 3.530 3.691 -0.161 RESID 154 (L): C 178.300 178.300 178.351 -0.051 RESID 154 (L): CA 57.300 57.300 58.178 -0.878 RESID 154 (L): CB 40.500 40.500 41.926 -1.426 RESID 154 (L): H 7.730 7.730 7.369 0.361 RESID 155 (L): N 118.500 118.500 113.936 4.564 RESID 155 (L): HA 3.410 3.410 4.082 -0.672 RESID 155 (L): C 179.900 179.900 178.060 1.840 RESID 155 (L): CA 57.600 57.600 56.636 0.964 RESID 155 (L): CB 41.200 41.200 40.915 0.285 RESID 155 (L): H 8.350 8.350 7.580 0.770 RESID 156 (N): N 117.900 117.900 119.179 -1.279 RESID 156 (N): HA 4.360 4.360 4.380 -0.020 RESID 156 (N): C 178.000 178.000 177.247 0.753 RESID 156 (N): CA 56.300 56.300 56.623 -0.323 RESID 156 (N): CB 38.400 38.400 38.733 -0.333 RESID 156 (N): H 7.750 7.750 7.603 0.147 RESID 157 (K): N 119.800 119.800 119.480 0.320 RESID 157 (K): HA 4.080 4.080 3.949 0.131 RESID 157 (K): C 179.800 179.800 178.478 1.322 RESID 157 (K): CA 59.100 59.100 58.820 0.280 RESID 157 (K): CB 32.500 32.500 31.885 0.615 RESID 157 (K): H 7.770 7.770 7.675 0.095 RESID 158 (L): N 120.900 120.900 121.436 -0.536 RESID 158 (L): HA 3.950 3.950 3.953 -0.003 RESID 158 (L): C 179.000 179.000 178.567 0.433 RESID 158 (L): CA 57.800 57.800 57.578 0.222 RESID 158 (L): CB 41.200 41.200 41.282 -0.082 RESID 158 (L): H 8.200 8.200 7.373 0.827 RESID 159 (G): N 106.500 106.500 104.426 2.074 RESID 159 (G): C 176.300 176.300 175.242 1.058 RESID 159 (G): CA 46.900 46.900 46.957 -0.057 RESID 159 (G): H 8.290 8.290 7.914 0.376 RESID 160 (E): N 120.700 120.700 120.995 -0.295 RESID 160 (E): HA 4.070 4.070 4.163 -0.093 RESID 160 (E): C 177.800 177.800 178.316 -0.516 RESID 160 (E): CA 58.300 58.300 58.084 0.216 RESID 160 (E): CB 30.000 30.000 29.828 0.172 RESID 160 (E): H 7.850 7.850 7.530 0.320 RESID 161 (K): N 118.100 118.100 118.260 -0.160 RESID 161 (K): HA 4.070 4.070 4.121 -0.051 RESID 161 (K): C 177.600 177.600 179.068 -1.468 RESID 161 (K): CA 57.800 57.800 58.341 -0.541 RESID 161 (K): CB 33.200 33.200 32.743 0.457 RESID 161 (K): H 7.660 7.660 8.393 -0.733 RESID 162 (Y): N 115.400 115.400 116.897 -1.497 RESID 162 (Y): HA 4.750 4.750 4.552 0.198 RESID 162 (Y): C 176.000 176.000 175.561 0.439 RESID 162 (Y): CA 59.000 59.000 57.157 1.843 RESID 162 (Y): CB 39.800 39.800 38.741 1.059 RESID 162 (Y): H 8.090 8.090 7.651 0.439 RESID 163 (G): N 109.000 109.000 107.588 1.412 RESID 163 (G): C 173.500 173.500 173.566 -0.066 RESID 163 (G): CA 45.500 45.500 43.797 1.703 RESID 163 (G): H 8.090 8.090 7.722 0.368 RESID 164 (D): N 120.100 120.100 121.552 -1.452 RESID 164 (D): HA 4.640 4.640 4.451 0.189 RESID 164 (D): C 175.300 175.300 175.750 -0.450 RESID 164 (D): CA 54.600 54.600 53.537 1.063 RESID 164 (D): CB 41.700 41.700 41.027 0.673 RESID 164 (D): H 8.320 8.320 7.992 0.328 N HA C CA CB H RESID 3 (S): ----- -0.734 ----- -2.129 -1.743 ----- RESID 4 (G): 1.489 ----- -0.487 0.154 ----- 0.110 RESID 5 (V): -0.439 0.092 -0.538 -0.834 0.558 0.181 RESID 6 (M): -5.094 -0.120 -0.212 -0.403 2.128 -0.854 RESID 7 (V): 2.680 -0.283 0.558 1.799 -0.119 0.383 RESID 8 (D): 2.720 0.022 -1.365 1.429 2.359 0.272 RESID 9 (P): ----- 0.343 ----- -1.896 ----- ----- RESID 10 (D): -1.548 0.346 0.579 -0.059 -0.044 0.710 RESID 11 (V): 2.928 -0.060 -0.880 0.734 -0.516 0.620 RESID 12 (Q): -0.889 0.003 0.264 0.592 0.407 0.029 RESID 13 (T): -3.385 0.113 0.715 0.067 -0.158 0.341 RESID 14 (S): 0.665 0.232 0.114 1.608 -0.329 0.388 RESID 15 (F): 3.847 0.012 1.813 2.810 1.657 0.896 RESID 16 (Q): 1.435 -0.039 -0.458 0.094 -0.368 1.041 RESID 17 (K): -0.648 -0.154 -3.292 0.564 1.424 -0.054 RESID 18 (L): -2.016 -0.201 -3.846 0.876 2.098 0.319 RESID 19 (S): -1.683 -0.464 -0.941 -0.975 1.414 0.145 RESID 20 (E): 2.060 0.057 -0.732 -0.929 0.678 0.340 RESID 21 (G): -0.423 ----- 2.236 1.982 ----- 0.932 RESID 22 (R): 4.699 -0.682 -1.021 1.571 -0.445 0.036 RESID 23 (K): -0.318 -0.444 -1.323 -0.893 -2.498 -0.038 RESID 24 (E): -1.323 -0.291 1.792 1.490 0.983 -0.585 RESID 25 (Y): -3.969 0.023 0.228 -1.900 -1.831 -0.628 RESID 26 (R): -0.041 0.100 0.075 -1.956 -0.258 1.560 RESID 27 (Y): -5.633 -0.804 -1.335 -0.749 -0.266 0.292 RESID 28 (I): -4.508 0.243 0.267 0.618 0.340 0.221 RESID 29 (I): 2.276 -0.857 0.501 1.302 1.250 1.253 RESID 30 (F): -0.634 0.134 -1.095 -0.970 -0.529 0.057 RESID 31 (K): -0.195 0.112 -1.577 -0.766 1.773 -0.394 RESID 32 (I): -1.570 -0.041 0.989 0.981 0.663 0.345 RESID 33 (D): 0.901 -0.022 -1.191 -0.060 0.804 1.187 RESID 34 (E): 0.396 -0.652 -2.756 0.206 -2.407 0.114 RESID 35 (N): -3.420 -0.288 -1.595 -0.771 -1.629 -0.398 RESID 36 (K): -1.947 0.813 -0.900 -0.018 1.367 0.065 RESID 37 (V): 1.350 0.253 0.226 0.461 2.704 -0.010 RESID 38 (I): -6.591 -0.133 1.060 -0.532 0.102 0.900 RESID 39 (V): -5.936 -0.799 -0.074 1.760 1.194 0.521 RESID 40 (E): 4.489 -0.619 1.005 3.071 -0.118 0.806 RESID 41 (A): -6.651 -0.339 -3.005 1.072 1.635 -0.851 RESID 42 (A): 3.122 -0.135 -0.381 0.640 -2.346 0.012 RESID 43 (V): 7.303 0.023 0.509 0.557 1.879 -0.336 RESID 44 (T): 2.098 0.391 -1.485 -1.748 1.186 0.394 RESID 45 (Q): -2.105 -0.237 2.466 1.361 -1.248 -0.019 RESID 46 (D): -1.975 0.166 1.807 0.259 1.157 0.117 RESID 47 (Q): 1.230 -0.028 0.522 0.026 0.676 0.228 RESID 48 (L): 3.389 -0.283 -0.035 0.018 1.402 -0.219 RESID 49 (G): -1.772 ----- 0.557 1.537 ----- -0.383 RESID 50 (I): -4.176 -0.010 1.682 -0.176 -2.429 -0.289 RESID 51 (T): -3.356 0.177 -0.936 -2.486 0.557 0.052 RESID 52 (G): 0.568 ----- -1.930 -1.351 ----- -0.483 RESID 53 (D): 0.411 0.018 2.618 -0.813 2.317 0.184 RESID 54 (D): 0.814 0.164 0.921 1.575 1.208 -0.075 RESID 55 (Y): -4.693 0.227 2.199 2.337 0.202 -0.248 RESID 56 (D): 1.537 0.215 -0.172 0.945 0.365 0.446 RESID 57 (D): -2.564 0.361 -0.049 -3.159 -0.562 0.021 RESID 58 (S): 2.781 0.317 -0.660 0.900 -1.623 0.158 RESID 59 (S): -9.515 0.131 -0.820 0.572 4.470 0.913 RESID 60 (K): 5.019 -0.561 -0.655 3.296 0.115 -0.351 RESID 61 (A): -2.867 0.119 3.134 0.256 -0.567 0.992 RESID 62 (A): -0.779 0.245 -0.790 0.672 1.472 0.426 RESID 63 (F): 3.977 -0.629 -0.868 0.313 1.194 1.489 RESID 64 (D): 1.063 -0.059 1.491 -0.070 -0.929 1.283 RESID 65 (K): -0.510 -0.013 0.938 0.864 0.499 -0.153 RESID 66 (F): 3.736 0.125 -1.978 -1.676 -0.590 -0.526 RESID 67 (V): 2.126 -1.272 0.571 2.257 -0.020 0.605 RESID 68 (E): -2.095 -0.275 0.312 0.388 0.095 -0.090 RESID 69 (D): 1.882 -0.153 -0.478 -0.227 0.490 0.090 RESID 70 (V): -1.682 -0.504 2.351 1.518 1.794 0.680 RESID 71 (K): 0.898 -0.514 -0.952 2.689 1.017 1.153 RESID 72 (S): -2.232 0.202 2.297 0.517 0.130 -0.349 RESID 73 (R): 1.023 0.114 -1.157 -0.172 0.005 0.539 RESID 74 (T): -6.644 -0.120 -0.767 -3.065 0.914 -0.309 RESID 75 (D): 1.168 -0.389 0.301 0.108 -3.409 0.289 RESID 76 (N): -1.067 -0.860 -2.630 1.225 -2.819 1.441 RESID 77 (L): -9.187 -0.624 -1.664 -0.992 -3.906 -0.437 RESID 78 (T): -9.160 -0.374 -0.515 -1.533 -0.326 0.486 RESID 79 (D): -3.643 -0.028 -0.975 -1.684 1.515 -0.407 RESID 80 (C): -0.867 -0.040 1.157 -1.515 -2.025 0.213 RESID 81 (R): -3.947 -0.390 1.325 0.307 4.923 -0.280 RESID 82 (Y): -7.154 0.708 0.777 -1.352 -0.406 -1.102 RESID 83 (A): -3.984 0.114 0.480 1.843 1.939 -0.391 RESID 84 (V): -12.330 0.754 1.874 -2.912 1.292 0.669 RESID 85 (F): -0.343 -0.669 3.442 0.405 1.633 0.217 RESID 86 (D): 6.991 -0.283 -3.207 1.048 -2.791 -1.520 RESID 87 (F): 12.004 -0.877 -0.767 2.530 -0.095 0.590 RESID 88 (K): -1.255 0.199 0.972 -0.204 1.037 -0.911 RESID 89 (F): -3.680 0.471 -1.990 1.457 -0.780 1.040 RESID 90 (T): -1.243 0.779 1.029 -0.393 1.450 -0.307 RESID 91 (C): -2.560 0.223 -0.563 -0.360 -0.799 0.414 RESID 92 (S): 1.515 -0.285 -0.988 -0.148 0.245 0.604 RESID 93 (R): 0.548 0.432 1.538 -1.347 3.092 -0.322 RESID 94 (V): -0.832 -0.447 1.061 2.250 -1.884 0.844 RESID 95 (G): -2.734 ----- 0.867 -0.034 ----- 0.154 RESID 96 (A): -0.295 -0.204 0.408 1.214 -0.727 0.628 RESID 97 (G): -0.443 ----- -0.051 0.600 ----- -0.243 RESID 98 (T): -3.543 0.658 0.692 -2.033 0.917 0.722 RESID 99 (S): 0.470 -0.298 -0.206 1.562 -1.315 -0.350 RESID 100 (K): 2.113 0.037 -0.350 0.368 0.988 -0.056 RESID 101 (M): -0.869 -0.092 -1.841 -0.096 -1.825 1.151 RESID 102 (D): -2.276 0.987 0.727 -1.440 2.029 -0.531 RESID 103 (K): -1.694 0.073 -0.787 -0.208 1.732 1.319 RESID 104 (I): -2.678 -0.612 1.027 0.552 -0.948 -0.084 RESID 105 (I): -5.615 0.660 0.920 0.880 -1.368 -0.600 RESID 106 (F): 3.319 0.268 0.390 0.835 0.301 0.710 RESID 107 (L): 2.266 0.803 -0.218 1.384 0.244 0.741 RESID 108 (Q): 3.195 0.196 -1.122 0.986 0.871 0.180 RESID 109 (I): 2.156 0.232 -0.930 2.030 1.612 0.003 RESID 110 (C): -0.819 0.612 -1.368 -1.397 -1.139 0.029 RESID 111 (P): ----- -0.010 ----- -3.283 ----- ----- RESID 112 (D): -3.837 -0.250 -0.034 1.796 0.038 -0.441 RESID 113 (G): -5.181 ----- 1.058 0.573 ----- -0.002 RESID 114 (A): -3.007 -0.244 0.371 -0.080 -0.132 -0.445 RESID 115 (S): -0.141 0.005 -0.289 -1.221 0.919 0.074 RESID 116 (I): -3.582 0.903 0.672 -2.893 -0.389 0.198 RESID 117 (K): 0.164 0.025 0.663 0.559 1.620 -0.188 RESID 118 (K): -1.075 0.354 0.275 0.542 0.955 0.079 RESID 119 (K): -1.123 -0.066 0.557 2.574 0.397 0.753 RESID 120 (M): -0.671 -0.028 1.055 1.687 0.654 0.785 RESID 121 (V): 1.981 0.340 0.593 -0.130 1.680 0.591 RESID 122 (Y): 1.352 -0.082 2.503 0.494 1.728 0.060 RESID 123 (A): 2.370 0.365 1.564 0.356 0.029 0.813 RESID 124 (S): 2.381 -0.088 1.333 2.223 0.674 0.602 RESID 125 (S): -2.354 -0.058 -2.016 -1.665 -0.525 -0.125 RESID 126 (A): -1.468 0.015 -0.515 0.025 0.465 -1.459 RESID 127 (A): -1.722 -0.055 0.788 0.106 -0.750 0.419 RESID 128 (A): -0.859 0.043 1.219 0.209 -0.345 0.680 RESID 129 (I): -4.726 0.141 -0.970 0.050 0.202 -0.270 RESID 130 (K): 2.661 0.543 -0.150 1.492 -0.508 -0.104 RESID 131 (T): -1.965 -0.252 -0.594 0.023 0.705 -0.081 RESID 132 (S): 0.617 -0.115 -0.861 0.670 0.194 -0.214 RESID 133 (L): 3.046 -0.733 0.370 1.320 -2.182 0.098 RESID 134 (G): 0.274 ----- 0.021 -0.152 ----- -0.449 RESID 135 (T): -2.208 -0.140 1.472 -1.299 -0.528 0.129 RESID 136 (G): 3.306 ----- 0.895 0.506 ----- 0.413 RESID 137 (K): -0.482 0.162 -0.011 -0.024 1.688 -0.115 RESID 138 (I): -3.243 0.427 -0.007 0.301 0.709 0.113 RESID 139 (L): 0.926 -0.101 0.471 0.449 -0.402 -0.008 RESID 140 (Q): 1.719 -0.287 -0.080 2.158 -1.012 0.223 RESID 141 (F): 3.200 0.053 1.793 0.597 1.593 0.950 RESID 142 (Q): 0.347 -0.038 -0.071 1.303 -2.075 0.601 RESID 143 (V): -0.692 0.027 0.223 0.564 2.265 -0.330 RESID 144 (S): 0.357 0.143 -0.567 0.106 1.826 0.766 RESID 145 (D): -0.592 -0.121 -0.431 0.137 1.367 0.161 RESID 146 (E): -3.786 -0.392 0.166 0.850 -0.063 0.172 RESID 147 (S): 1.310 -0.085 0.739 0.624 -2.720 0.478 RESID 148 (E): -0.124 -0.053 -0.448 0.371 2.155 -0.270 RESID 149 (M): -1.210 0.032 -2.951 -1.875 0.053 0.128 RESID 150 (S): -3.633 0.292 -0.988 -1.372 1.118 -0.364 RESID 151 (H): 2.750 0.635 -0.992 3.645 2.833 0.942 RESID 152 (K): -5.337 0.009 0.013 0.041 1.483 0.692 RESID 153 (E): -1.523 -0.066 0.307 1.180 -0.219 -0.617 RESID 154 (L): -1.511 -0.161 -0.051 -0.878 -1.426 0.361 RESID 155 (L): 4.564 -0.672 1.840 0.964 0.285 0.770 RESID 156 (N): -1.279 -0.020 0.753 -0.323 -0.333 0.147 RESID 157 (K): 0.320 0.131 1.322 0.280 0.615 0.095 RESID 158 (L): -0.536 -0.003 0.433 0.222 -0.082 0.827 RESID 159 (G): 2.074 ----- 1.058 -0.057 ----- 0.376 RESID 160 (E): -0.295 -0.093 -0.516 0.216 0.172 0.320 RESID 161 (K): -0.160 -0.051 -1.468 -0.541 0.457 -0.733 RESID 162 (Y): -1.497 0.198 0.439 1.843 1.059 0.439 RESID 163 (G): 1.412 ----- -0.066 1.703 ----- 0.368 RESID 164 (D): -1.452 0.189 -0.450 1.063 0.673 0.328 DATA CS_STAT_INFO N RMS: 3.365 ppm Count: 160 Average Difference: 0.677 +/- 3.307 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 174 Average Difference: 0.038 +/- 0.380 ppm DATA CS_STAT_INFO C RMS: 1.275 ppm Count: 159 Average Difference: -0.021 +/- 1.279 ppm DATA CS_STAT_INFO CA RMS: 1.348 ppm Count: 163 Average Difference: -0.259 +/- 1.327 ppm DATA CS_STAT_INFO CB RMS: 1.484 ppm Count: 150 Average Difference: -0.300 +/- 1.458 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 160 Average Difference: -0.183 +/- 0.558 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.100 115.100 118.888 -3.788 RESID 2 (S): HA 4.820 4.820 4.398 0.422 RESID 2 (S): CA 62.300 62.300 59.826 2.474 RESID 2 (S): CB 67.300 67.300 63.734 3.566 RESID 2 (S): H 8.350 8.350 8.745 -0.395 RESID 3 (S): HA 3.860 3.860 4.616 -0.756 RESID 3 (S): CA 55.800 55.800 58.016 -2.216 RESID 3 (S): CB 61.300 61.300 63.246 -1.946 RESID 4 (G): N 110.700 110.700 108.665 2.035 RESID 4 (G): C 173.400 173.400 174.882 -1.482 RESID 4 (G): CA 45.100 45.100 45.179 -0.079 RESID 4 (G): H 8.320 8.320 8.194 0.126 RESID 5 (V): N 119.400 119.400 119.977 -0.577 RESID 5 (V): HA 4.200 4.200 4.059 0.141 RESID 5 (V): C 175.300 175.300 174.971 0.329 RESID 5 (V): CA 61.700 61.700 62.819 -1.119 RESID 5 (V): CB 33.100 33.100 32.431 0.669 RESID 5 (V): H 7.810 7.810 7.550 0.260 RESID 6 (M): N 124.000 124.000 126.606 -2.606 RESID 6 (M): HA 4.650 4.650 4.804 -0.154 RESID 6 (M): C 174.800 174.800 174.299 0.501 RESID 6 (M): CA 54.200 54.200 54.526 -0.326 RESID 6 (M): CB 36.000 36.000 36.695 -0.695 RESID 6 (M): H 8.180 8.180 8.141 0.039 RESID 7 (V): N 122.400 122.400 118.961 3.439 RESID 7 (V): HA 4.090 4.090 4.241 -0.151 RESID 7 (V): C 175.500 175.500 174.868 0.632 RESID 7 (V): CA 62.300 62.300 60.903 1.397 RESID 7 (V): CB 32.500 32.500 32.127 0.373 RESID 7 (V): H 8.790 8.790 8.258 0.532 RESID 8 (D): N 131.400 131.400 127.607 3.793 RESID 8 (D): HA 4.710 4.710 4.921 -0.211 RESID 8 (D): C 175.800 175.800 176.158 -0.358 RESID 8 (D): CA 53.900 53.900 53.436 0.464 RESID 8 (D): CB 44.800 44.800 41.544 3.256 RESID 8 (D): H 8.800 8.800 8.571 0.229 RESID 9 (P): HA 4.480 4.480 4.215 0.265 RESID 9 (P): CA 63.000 63.000 65.344 -2.344 RESID 10 (D): N 116.700 116.700 117.085 -0.385 RESID 10 (D): HA 4.780 4.780 4.388 0.392 RESID 10 (D): C 179.100 179.100 178.634 0.466 RESID 10 (D): CA 56.200 56.200 57.623 -1.423 RESID 10 (D): CB 40.700 40.700 40.319 0.381 RESID 10 (D): H 9.060 9.060 8.582 0.478 RESID 11 (V): N 122.600 122.600 119.932 2.668 RESID 11 (V): HA 3.630 3.630 3.650 -0.020 RESID 11 (V): C 176.900 176.900 177.769 -0.869 RESID 11 (V): CA 67.400 67.400 66.779 0.621 RESID 11 (V): CB 31.100 31.100 31.454 -0.354 RESID 11 (V): H 8.510 8.510 8.013 0.497 RESID 12 (Q): N 117.400 117.400 117.807 -0.407 RESID 12 (Q): HA 4.030 4.030 4.124 -0.094 RESID 12 (Q): C 178.800 178.800 178.618 0.182 RESID 12 (Q): CA 59.800 59.800 58.952 0.848 RESID 12 (Q): CB 29.000 29.000 28.645 0.355 RESID 12 (Q): H 7.740 7.740 7.773 -0.033 RESID 13 (T): N 113.600 113.600 116.884 -3.284 RESID 13 (T): HA 4.020 4.020 4.025 -0.005 RESID 13 (T): C 177.600 177.600 176.858 0.742 RESID 13 (T): CA 66.100 66.100 66.600 -0.500 RESID 13 (T): CB 68.400 68.400 68.640 -0.240 RESID 13 (T): H 7.910 7.910 8.124 -0.214 RESID 14 (S): N 118.100 118.100 117.844 0.256 RESID 14 (S): HA 4.330 4.330 4.523 -0.193 RESID 14 (S): C 175.900 175.900 176.192 -0.292 RESID 14 (S): CA 63.400 63.400 62.044 1.357 RESID 14 (S): CB 62.300 62.300 62.943 -0.643 RESID 14 (S): H 8.630 8.630 7.610 1.020 RESID 15 (F): N 122.400 122.400 120.885 1.515 RESID 15 (F): HA 4.260 4.260 4.369 -0.109 RESID 15 (F): C 178.900 178.900 177.537 1.363 RESID 15 (F): CA 62.200 62.200 59.375 2.825 RESID 15 (F): CB 40.000 40.000 38.379 1.621 RESID 15 (F): H 8.280 8.280 7.369 0.911 RESID 16 (Q): N 121.400 121.400 119.107 2.293 RESID 16 (Q): HA 3.970 3.970 4.077 -0.107 RESID 16 (Q): C 177.600 177.600 177.560 0.040 RESID 16 (Q): CA 59.400 59.400 59.118 0.282 RESID 16 (Q): CB 28.100 28.100 27.944 0.156 RESID 16 (Q): H 8.600 8.600 8.543 0.057 RESID 17 (K): N 117.000 117.000 117.608 -0.608 RESID 17 (K): HA 4.180 4.180 4.514 -0.334 RESID 17 (K): C 175.200 175.200 178.304 -3.104 RESID 17 (K): CA 58.800 58.800 57.981 0.819 RESID 17 (K): CB 33.300 33.300 32.484 0.816 RESID 17 (K): H 7.440 7.440 7.502 -0.062 RESID 18 (L): N 118.900 118.900 123.549 -4.649 RESID 18 (L): HA 4.440 4.440 4.464 -0.024 RESID 18 (L): C 173.600 173.600 178.420 -4.820 RESID 18 (L): CA 57.200 57.200 57.722 -0.522 RESID 18 (L): CB 44.200 44.200 42.244 1.956 RESID 18 (L): H 7.510 7.510 8.127 -0.617 RESID 19 (S): N 110.200 110.200 113.544 -3.344 RESID 19 (S): HA 3.980 3.980 4.238 -0.258 RESID 19 (S): C 174.400 174.400 176.999 -2.599 RESID 19 (S): CA 59.500 59.500 61.762 -2.262 RESID 19 (S): CB 65.200 65.200 62.870 2.330 RESID 19 (S): H 7.860 7.860 8.503 -0.643 RESID 20 (E): N 120.500 120.500 119.449 1.051 RESID 20 (E): HA 4.530 4.530 4.451 0.079 RESID 20 (E): C 176.100 176.100 177.240 -1.140 RESID 20 (E): CA 55.400 55.400 56.346 -0.946 RESID 20 (E): CB 31.700 31.700 30.476 1.224 RESID 20 (E): H 7.990 7.990 7.648 0.342 RESID 21 (G): N 107.000 107.000 108.682 -1.682 RESID 21 (G): C 175.400 175.400 173.051 2.349 RESID 21 (G): CA 46.800 46.800 44.757 2.043 RESID 21 (G): H 8.480 8.480 8.072 0.408 RESID 22 (R): N 124.100 124.100 120.506 3.594 RESID 22 (R): HA 4.130 4.130 4.821 -0.691 RESID 22 (R): C 175.900 175.900 176.717 -0.817 RESID 22 (R): CA 56.900 56.900 54.913 1.987 RESID 22 (R): CB 29.900 29.900 29.938 -0.038 RESID 22 (R): H 8.680 8.680 8.724 -0.044 RESID 23 (K): N 117.800 117.800 118.447 -0.647 RESID 23 (K): HA 3.950 3.950 4.322 -0.372 RESID 23 (K): C 176.200 176.200 177.389 -1.189 RESID 23 (K): CA 57.200 57.200 58.110 -0.910 RESID 23 (K): CB 29.900 29.900 32.534 -2.634 RESID 23 (K): H 8.130 8.130 8.256 -0.126 RESID 24 (E): N 117.900 117.900 118.333 -0.433 RESID 24 (E): HA 3.910 3.910 4.121 -0.211 RESID 24 (E): C 177.500 177.500 175.680 1.820 RESID 24 (E): CA 58.500 58.500 57.051 1.449 RESID 24 (E): CB 30.900 30.900 29.816 1.084 RESID 24 (E): H 8.170 8.170 8.703 -0.533 RESID 25 (Y): N 113.100 113.100 117.518 -4.418 RESID 25 (Y): HA 4.530 4.530 4.733 -0.203 RESID 25 (Y): C 173.600 173.600 175.224 -1.624 RESID 25 (Y): CA 55.300 55.300 57.102 -1.802 RESID 25 (Y): CB 40.200 40.200 41.245 -1.045 RESID 25 (Y): H 6.950 6.950 7.813 -0.863 RESID 26 (R): N 120.500 120.500 123.071 -2.571 RESID 26 (R): HA 4.660 4.660 4.513 0.147 RESID 26 (R): C 174.600 174.600 175.342 -0.742 RESID 26 (R): CA 54.000 54.000 57.389 -3.389 RESID 26 (R): CB 31.500 31.500 31.941 -0.441 RESID 26 (R): H 9.450 9.450 8.877 0.573 RESID 27 (Y): N 109.700 109.700 113.625 -3.925 RESID 27 (Y): HA 4.930 4.930 5.283 -0.353 RESID 27 (Y): C 172.700 172.700 173.908 -1.208 RESID 27 (Y): CA 56.200 56.200 56.363 -0.163 RESID 27 (Y): CB 40.800 40.800 40.811 -0.011 RESID 27 (Y): H 7.450 7.450 7.579 -0.129 RESID 28 (I): N 117.400 117.400 122.905 -5.505 RESID 28 (I): HA 4.780 4.780 4.328 0.452 RESID 28 (I): C 174.400 174.400 173.814 0.586 RESID 28 (I): CA 60.200 60.200 59.581 0.619 RESID 28 (I): CB 43.300 43.300 42.310 0.990 RESID 28 (I): H 8.750 8.750 9.032 -0.282 RESID 29 (I): N 125.100 125.100 123.821 1.279 RESID 29 (I): HA 4.670 4.670 5.465 -0.795 RESID 29 (I): C 174.600 174.600 173.661 0.939 RESID 29 (I): CA 60.800 60.800 59.408 1.392 RESID 29 (I): CB 40.500 40.500 41.080 -0.579 RESID 29 (I): H 9.180 9.180 8.234 0.946 RESID 30 (F): N 126.100 126.100 124.668 1.432 RESID 30 (F): HA 5.760 5.760 5.719 0.041 RESID 30 (F): C 174.100 174.100 174.674 -0.574 RESID 30 (F): CA 55.900 55.900 56.493 -0.593 RESID 30 (F): CB 42.300 42.300 43.764 -1.464 RESID 30 (F): H 9.650 9.650 9.394 0.256 RESID 31 (K): N 118.900 118.900 119.184 -0.284 RESID 31 (K): HA 5.320 5.320 5.391 -0.071 RESID 31 (K): C 173.000 173.000 174.573 -1.573 RESID 31 (K): CA 53.800 53.800 54.677 -0.877 RESID 31 (K): CB 38.100 38.100 37.360 0.740 RESID 31 (K): H 8.990 8.990 9.472 -0.482 RESID 32 (I): N 120.500 120.500 123.936 -3.436 RESID 32 (I): HA 4.780 4.780 4.921 -0.141 RESID 32 (I): C 175.200 175.200 174.327 0.873 RESID 32 (I): CA 60.700 60.700 59.887 0.813 RESID 32 (I): CB 41.300 41.300 39.567 1.733 RESID 32 (I): H 8.420 8.420 8.360 0.060 RESID 33 (D): N 130.100 130.100 128.988 1.112 RESID 33 (D): HA 4.880 4.880 4.831 0.049 RESID 33 (D): C 175.300 175.300 176.677 -1.377 RESID 33 (D): CA 53.500 53.500 52.670 0.830 RESID 33 (D): CB 44.500 44.500 43.865 0.635 RESID 33 (D): H 9.270 9.270 8.025 1.245 RESID 34 (E): N 123.600 123.600 122.646 0.954 RESID 34 (E): HA 3.730 3.730 4.228 -0.498 RESID 34 (E): C 175.000 175.000 177.659 -2.659 RESID 34 (E): CA 58.200 58.200 58.339 -0.139 RESID 34 (E): CB 27.500 27.500 29.668 -2.168 RESID 34 (E): H 9.040 9.040 8.974 0.066 RESID 35 (N): N 114.200 114.200 117.816 -3.616 RESID 35 (N): HA 4.380 4.380 4.615 -0.235 RESID 35 (N): C 173.500 173.500 175.431 -1.931 RESID 35 (N): CA 53.700 53.700 54.691 -0.991 RESID 35 (N): CB 38.500 38.500 39.310 -0.810 RESID 35 (N): H 8.570 8.570 8.289 0.281 RESID 36 (K): N 118.400 118.400 118.994 -0.594 RESID 36 (K): HA 5.340 5.340 4.591 0.749 RESID 36 (K): C 174.900 174.900 174.674 0.226 RESID 36 (K): CA 54.500 54.500 54.990 -0.490 RESID 36 (K): CB 36.100 36.100 34.192 1.908 RESID 36 (K): H 7.750 7.750 7.524 0.226 RESID 37 (V): N 122.900 122.900 125.948 -3.048 RESID 37 (V): HA 4.550 4.550 4.139 0.411 RESID 37 (V): C 174.600 174.600 175.017 -0.417 RESID 37 (V): CA 62.000 62.000 63.006 -1.006 RESID 37 (V): CB 32.300 32.300 30.304 1.996 RESID 37 (V): H 8.790 8.790 8.699 0.091 RESID 38 (I): N 119.600 119.600 123.471 -3.871 RESID 38 (I): HA 4.880 4.880 4.478 0.402 RESID 38 (I): C 176.200 176.200 175.098 1.102 RESID 38 (I): CA 59.300 59.300 59.324 -0.024 RESID 38 (I): CB 42.800 42.800 43.240 -0.440 RESID 38 (I): H 9.230 9.230 8.203 1.027 RESID 39 (V): N 121.300 121.300 125.924 -4.624 RESID 39 (V): HA 3.850 3.850 4.382 -0.532 RESID 39 (V): C 175.300 175.300 175.786 -0.486 RESID 39 (V): CA 63.900 63.900 62.600 1.300 RESID 39 (V): CB 32.100 32.100 29.952 2.148 RESID 39 (V): H 9.070 9.070 8.438 0.632 RESID 40 (E): N 131.200 131.200 128.043 3.157 RESID 40 (E): HA 4.270 4.270 4.661 -0.391 RESID 40 (E): C 176.000 176.000 175.042 0.958 RESID 40 (E): CA 57.200 57.200 54.013 3.187 RESID 40 (E): CB 32.300 32.300 33.648 -1.349 RESID 40 (E): H 9.230 9.230 9.263 -0.033 RESID 41 (A): N 118.100 118.100 124.381 -6.281 RESID 41 (A): HA 4.440 4.440 4.312 0.128 RESID 41 (A): C 173.300 173.300 176.007 -2.707 RESID 41 (A): CA 52.000 52.000 51.062 0.938 RESID 41 (A): CB 21.800 21.800 19.740 2.060 RESID 41 (A): H 7.670 7.670 8.425 -0.755 RESID 42 (A): N 127.600 127.600 127.090 0.510 RESID 42 (A): HA 4.520 4.520 4.747 -0.227 RESID 42 (A): C 174.900 174.900 175.231 -0.331 RESID 42 (A): CA 51.700 51.700 50.975 0.725 RESID 42 (A): CB 19.100 19.100 22.165 -3.065 RESID 42 (A): H 8.480 8.480 8.391 0.089 RESID 43 (V): N 124.900 124.900 121.021 3.879 RESID 43 (V): HA 4.350 4.350 4.375 -0.025 RESID 43 (V): C 176.100 176.100 175.953 0.147 RESID 43 (V): CA 62.100 62.100 61.521 0.579 RESID 43 (V): CB 34.300 34.300 33.204 1.096 RESID 43 (V): H 7.820 7.820 8.383 -0.563 RESID 44 (T): N 119.400 119.400 118.968 0.432 RESID 44 (T): HA 4.800 4.800 4.581 0.219 RESID 44 (T): C 174.300 174.300 176.063 -1.763 RESID 44 (T): CA 60.300 60.300 59.943 0.357 RESID 44 (T): CB 71.200 71.200 70.233 0.967 RESID 44 (T): H 8.670 8.670 8.361 0.309 RESID 45 (Q): N 119.800 119.800 118.764 1.036 RESID 45 (Q): HA 4.010 4.010 4.029 -0.019 RESID 45 (Q): C 179.600 179.600 177.458 2.142 RESID 45 (Q): CA 59.000 59.000 59.135 -0.135 RESID 45 (Q): CB 27.600 27.600 27.873 -0.273 RESID 45 (Q): H 8.660 8.660 8.941 -0.281 RESID 46 (D): N 117.300 117.300 119.273 -1.973 RESID 46 (D): HA 4.390 4.390 4.155 0.235 RESID 46 (D): C 178.900 178.900 177.489 1.411 RESID 46 (D): CA 57.100 57.100 57.130 -0.030 RESID 46 (D): CB 40.800 40.800 39.894 0.906 RESID 46 (D): H 8.430 8.430 8.629 -0.199 RESID 47 (Q): N 118.900 118.900 116.866 2.034 RESID 47 (Q): HA 4.030 4.030 4.560 -0.530 RESID 47 (Q): C 178.000 178.000 178.341 -0.341 RESID 47 (Q): CA 57.800 57.800 57.351 0.449 RESID 47 (Q): CB 29.100 29.100 28.723 0.377 RESID 47 (Q): H 7.830 7.830 7.689 0.141 RESID 48 (L): N 118.100 118.100 121.069 -2.969 RESID 48 (L): HA 4.180 4.180 4.117 0.063 RESID 48 (L): C 177.600 177.600 178.957 -1.357 RESID 48 (L): CA 56.300 56.300 56.720 -0.420 RESID 48 (L): CB 43.100 43.100 41.537 1.563 RESID 48 (L): H 7.560 7.560 7.799 -0.239 RESID 49 (G): N 105.600 105.600 107.136 -1.536 RESID 49 (G): C 174.700 174.700 174.564 0.136 RESID 49 (G): CA 47.000 47.000 45.749 1.251 RESID 49 (G): H 7.570 7.570 7.531 0.039 RESID 50 (I): N 117.700 117.700 123.697 -5.997 RESID 50 (I): HA 4.340 4.340 4.293 0.047 RESID 50 (I): C 176.500 176.500 175.243 1.257 RESID 50 (I): CA 59.900 59.900 60.383 -0.482 RESID 50 (I): CB 38.900 38.900 37.663 1.237 RESID 50 (I): H 7.940 7.940 8.018 -0.078 RESID 51 (T): N 117.500 117.500 122.581 -5.081 RESID 51 (T): HA 4.420 4.420 4.283 0.137 RESID 51 (T): C 174.900 174.900 175.517 -0.617 RESID 51 (T): CA 61.700 61.700 65.182 -3.482 RESID 51 (T): CB 69.900 69.900 69.088 0.812 RESID 51 (T): H 8.480 8.480 8.430 0.050 RESID 52 (G): N 111.200 111.200 107.551 3.649 RESID 52 (G): C 172.700 172.700 173.320 -0.620 RESID 52 (G): CA 44.600 44.600 43.494 1.106 RESID 52 (G): H 8.080 8.080 7.903 0.177 RESID 53 (D): N 120.800 120.800 116.795 4.005 RESID 53 (D): HA 4.660 4.660 4.542 0.118 RESID 53 (D): C 177.800 177.800 175.370 2.430 RESID 53 (D): CA 53.900 53.900 53.858 0.042 RESID 53 (D): CB 42.700 42.700 42.099 0.601 RESID 53 (D): H 8.490 8.490 8.176 0.314 RESID 54 (D): N 124.100 124.100 121.251 2.849 RESID 54 (D): HA 4.630 4.630 4.499 0.131 RESID 54 (D): C 177.100 177.100 177.289 -0.189 RESID 54 (D): CA 56.600 56.600 54.230 2.370 RESID 54 (D): CB 42.800 42.800 41.036 1.764 RESID 54 (D): H 8.500 8.500 8.603 -0.103 RESID 55 (Y): N 114.900 114.900 118.340 -3.440 RESID 55 (Y): HA 4.560 4.560 4.275 0.285 RESID 55 (Y): C 178.900 178.900 177.113 1.787 RESID 55 (Y): CA 62.400 62.400 59.873 2.526 RESID 55 (Y): CB 37.300 37.300 37.595 -0.295 RESID 55 (Y): H 8.350 8.350 8.128 0.222 RESID 56 (D): N 119.600 119.600 118.380 1.220 RESID 56 (D): HA 4.560 4.560 4.218 0.342 RESID 56 (D): C 177.300 177.300 176.680 0.620 RESID 56 (D): CA 57.200 57.200 55.938 1.262 RESID 56 (D): CB 40.600 40.600 40.554 0.046 RESID 56 (D): H 8.320 8.320 7.733 0.587 RESID 57 (D): N 116.600 116.600 118.464 -1.864 RESID 57 (D): HA 4.940 4.940 4.625 0.315 RESID 57 (D): C 178.100 178.100 177.757 0.343 RESID 57 (D): CA 52.400 52.400 55.508 -3.108 RESID 57 (D): CB 41.100 41.100 42.268 -1.168 RESID 57 (D): H 7.740 7.740 7.638 0.102 RESID 58 (S): N 117.600 117.600 113.793 3.807 RESID 58 (S): HA 4.800 4.800 4.764 0.036 RESID 58 (S): C 174.600 174.600 175.024 -0.424 RESID 58 (S): CA 60.200 60.200 59.284 0.916 RESID 58 (S): CB 63.000 63.000 64.990 -1.990 RESID 58 (S): H 8.130 8.130 8.038 0.092 RESID 59 (S): N 105.400 105.400 115.673 -10.273 RESID 59 (S): HA 4.580 4.580 4.030 0.550 RESID 59 (S): C 173.200 173.200 175.202 -2.002 RESID 59 (S): CA 60.500 60.500 61.744 -1.244 RESID 59 (S): CB 66.100 66.100 61.524 4.576 RESID 59 (S): H 9.010 9.010 8.935 0.075 RESID 60 (K): N 123.100 123.100 122.711 0.389 RESID 60 (K): HA 4.080 4.080 4.498 -0.418 RESID 60 (K): C 176.500 176.500 178.317 -1.817 RESID 60 (K): CA 61.000 61.000 58.954 2.046 RESID 60 (K): CB 32.800 32.800 32.578 0.222 RESID 60 (K): H 7.450 7.450 8.283 -0.833 RESID 61 (A): N 120.700 120.700 120.651 0.049 RESID 61 (A): HA 4.130 4.130 4.440 -0.310 RESID 61 (A): C 181.800 181.800 179.164 2.636 RESID 61 (A): CA 55.500 55.500 54.330 1.170 RESID 61 (A): CB 17.900 17.900 18.072 -0.172 RESID 61 (A): H 8.800 8.800 7.892 0.908 RESID 62 (A): N 119.900 119.900 121.400 -1.500 RESID 62 (A): HA 4.040 4.040 3.706 0.334 RESID 62 (A): C 178.600 178.600 178.759 -0.159 RESID 62 (A): CA 55.400 55.400 54.597 0.803 RESID 62 (A): CB 19.700 19.700 18.207 1.493 RESID 62 (A): H 8.760 8.760 7.917 0.843 RESID 63 (F): N 120.400 120.400 116.887 3.513 RESID 63 (F): HA 3.660 3.660 4.452 -0.792 RESID 63 (F): C 177.300 177.300 177.726 -0.426 RESID 63 (F): CA 62.200 62.200 61.626 0.574 RESID 63 (F): CB 39.600 39.600 38.576 1.024 RESID 63 (F): H 9.380 9.380 7.456 1.924 RESID 64 (D): N 119.700 119.700 118.788 0.912 RESID 64 (D): HA 4.410 4.410 4.481 -0.071 RESID 64 (D): C 180.200 180.200 178.627 1.573 RESID 64 (D): CA 57.700 57.700 57.201 0.499 RESID 64 (D): CB 39.600 39.600 40.170 -0.570 RESID 64 (D): H 9.180 9.180 7.635 1.545 RESID 65 (K): N 119.800 119.800 120.274 -0.474 RESID 65 (K): HA 4.080 4.080 3.981 0.099 RESID 65 (K): C 179.100 179.100 178.288 0.812 RESID 65 (K): CA 59.600 59.600 58.455 1.145 RESID 65 (K): CB 32.500 32.500 31.623 0.877 RESID 65 (K): H 7.420 7.420 7.529 -0.109 RESID 66 (F): N 123.400 123.400 118.057 5.343 RESID 66 (F): HA 4.340 4.340 4.158 0.182 RESID 66 (F): C 175.900 175.900 178.784 -2.884 RESID 66 (F): CA 59.900 59.900 60.749 -0.849 RESID 66 (F): CB 38.300 38.300 38.695 -0.395 RESID 66 (F): H 8.000 8.000 7.419 0.581 RESID 67 (V): N 120.200 120.200 119.733 0.467 RESID 67 (V): HA 2.600 2.600 3.875 -1.275 RESID 67 (V): C 177.700 177.700 177.396 0.304 RESID 67 (V): CA 67.100 67.100 64.272 2.828 RESID 67 (V): CB 31.700 31.700 31.713 -0.013 RESID 67 (V): H 8.500 8.500 7.723 0.777 RESID 68 (E): N 118.300 118.300 121.008 -2.708 RESID 68 (E): HA 3.800 3.800 4.019 -0.219 RESID 68 (E): C 178.800 178.800 177.903 0.897 RESID 68 (E): CA 59.500 59.500 58.690 0.810 RESID 68 (E): CB 29.400 29.400 28.899 0.501 RESID 68 (E): H 7.510 7.510 7.907 -0.397 RESID 69 (D): N 121.400 121.400 119.885 1.515 RESID 69 (D): HA 4.360 4.360 4.411 -0.051 RESID 69 (D): C 178.100 178.100 178.333 -0.233 RESID 69 (D): CA 56.500 56.500 56.554 -0.054 RESID 69 (D): CB 40.900 40.900 40.531 0.369 RESID 69 (D): H 7.750 7.750 7.636 0.114 RESID 70 (V): N 117.600 117.600 119.573 -1.973 RESID 70 (V): HA 3.050 3.050 3.591 -0.541 RESID 70 (V): C 179.900 179.900 177.931 1.969 RESID 70 (V): CA 67.500 67.500 66.588 0.912 RESID 70 (V): CB 32.400 32.400 31.103 1.297 RESID 70 (V): H 8.230 8.230 8.231 -0.001 RESID 71 (K): N 120.900 120.900 119.100 1.800 RESID 71 (K): HA 3.450 3.450 4.091 -0.641 RESID 71 (K): C 177.700 177.700 178.940 -1.240 RESID 71 (K): CA 61.900 61.900 59.001 2.899 RESID 71 (K): CB 32.400 32.400 31.256 1.144 RESID 71 (K): H 8.900 8.900 8.019 0.881 RESID 72 (S): N 114.200 114.200 117.620 -3.420 RESID 72 (S): HA 4.340 4.340 4.233 0.107 RESID 72 (S): C 178.300 178.300 175.846 2.454 RESID 72 (S): CA 61.500 61.500 61.346 0.154 RESID 72 (S): CB 63.000 63.000 62.886 0.114 RESID 72 (S): H 8.000 8.000 8.119 -0.119 RESID 73 (R): N 119.700 119.700 116.770 2.930 RESID 73 (R): HA 4.160 4.160 4.250 -0.090 RESID 73 (R): C 177.000 177.000 177.050 -0.050 RESID 73 (R): CA 58.700 58.700 57.830 0.870 RESID 73 (R): CB 30.300 30.300 30.316 -0.016 RESID 73 (R): H 8.430 8.430 7.571 0.859 RESID 74 (T): N 103.500 103.500 110.868 -7.368 RESID 74 (T): HA 4.210 4.210 4.501 -0.291 RESID 74 (T): C 173.500 173.500 173.765 -0.265 RESID 74 (T): CA 60.300 60.300 62.110 -1.810 RESID 74 (T): CB 70.100 70.100 69.449 0.651 RESID 74 (T): H 7.400 7.400 7.463 -0.063 RESID 75 (D): N 121.300 121.300 122.319 -1.019 RESID 75 (D): HA 4.280 4.280 4.622 -0.342 RESID 75 (D): C 176.500 176.500 176.119 0.381 RESID 75 (D): CA 55.300 55.300 55.476 -0.176 RESID 75 (D): CB 38.400 38.400 42.241 -3.841 RESID 75 (D): H 7.900 7.900 7.595 0.305 RESID 76 (N): N 116.400 116.400 118.338 -1.938 RESID 76 (N): HA 4.000 4.000 4.844 -0.844 RESID 76 (N): C 173.600 173.600 175.943 -2.343 RESID 76 (N): CA 54.000 54.000 52.765 1.235 RESID 76 (N): CB 36.600 36.600 39.660 -3.060 RESID 76 (N): H 9.070 9.070 7.751 1.319 RESID 77 (L): N 112.300 112.300 122.955 -10.655 RESID 77 (L): HA 3.670 3.670 4.253 -0.583 RESID 77 (L): C 175.200 175.200 177.369 -2.169 RESID 77 (L): CA 55.900 55.900 56.244 -0.344 RESID 77 (L): CB 37.900 37.900 41.013 -3.112 RESID 77 (L): H 7.840 7.840 8.530 -0.690 RESID 78 (T): N 106.000 106.000 109.757 -3.757 RESID 78 (T): HA 4.220 4.220 4.294 -0.074 RESID 78 (T): C 172.200 172.200 173.414 -1.214 RESID 78 (T): CA 60.600 60.600 61.646 -1.046 RESID 78 (T): CB 69.300 69.300 68.143 1.157 RESID 78 (T): H 8.240 8.240 7.868 0.372 RESID 79 (D): N 118.600 118.600 124.358 -5.758 RESID 79 (D): HA 4.730 4.730 4.882 -0.152 RESID 79 (D): C 173.000 173.000 174.601 -1.601 RESID 79 (D): CA 51.500 51.500 53.942 -2.442 RESID 79 (D): CB 44.300 44.300 44.541 -0.241 RESID 79 (D): H 7.490 7.490 7.764 -0.274 RESID 80 (C): N 115.900 115.900 118.945 -3.045 RESID 80 (C): HA 4.470 4.470 4.546 -0.076 RESID 80 (C): C 174.000 174.000 172.418 1.582 RESID 80 (C): CA 56.300 56.300 57.993 -1.693 RESID 80 (C): CB 29.500 29.500 31.575 -2.075 RESID 80 (C): H 8.480 8.480 8.578 -0.098 RESID 81 (R): N 115.600 115.600 121.956 -6.356 RESID 81 (R): HA 4.680 4.680 4.900 -0.220 RESID 81 (R): C 175.500 175.500 173.822 1.678 RESID 81 (R): CA 54.200 54.200 53.983 0.217 RESID 81 (R): CB 39.000 39.000 33.641 5.359 RESID 81 (R): H 8.380 8.380 8.275 0.105 RESID 82 (Y): N 114.200 114.200 123.916 -9.716 RESID 82 (Y): HA 5.780 5.780 5.151 0.629 RESID 82 (Y): C 175.200 175.200 174.393 0.807 RESID 82 (Y): CA 55.200 55.200 56.008 -0.808 RESID 82 (Y): CB 42.200 42.200 42.278 -0.078 RESID 82 (Y): H 8.170 8.170 9.228 -1.058 RESID 83 (A): N 121.300 121.300 125.112 -3.812 RESID 83 (A): HA 5.730 5.730 5.183 0.547 RESID 83 (A): C 175.900 175.900 175.156 0.744 RESID 83 (A): CA 52.000 52.000 50.373 1.627 RESID 83 (A): CB 24.300 24.300 22.005 2.295 RESID 83 (A): H 8.780 8.780 8.281 0.499 RESID 84 (V): N 111.700 111.700 124.074 -12.374 RESID 84 (V): HA 6.180 6.180 5.113 1.067 RESID 84 (V): C 176.900 176.900 174.855 2.045 RESID 84 (V): CA 58.800 58.800 61.563 -2.763 RESID 84 (V): CB 35.600 35.600 34.309 1.291 RESID 84 (V): H 9.150 9.150 9.221 -0.071 RESID 85 (F): N 121.600 121.600 123.142 -1.542 RESID 85 (F): HA 4.710 4.710 5.125 -0.415 RESID 85 (F): C 176.500 176.500 172.755 3.745 RESID 85 (F): CA 57.200 57.200 56.736 0.464 RESID 85 (F): CB 43.900 43.900 41.986 1.914 RESID 85 (F): H 8.780 8.780 7.810 0.970 RESID 86 (D): N 126.700 126.700 120.244 6.456 RESID 86 (D): HA 4.830 4.830 5.109 -0.279 RESID 86 (D): C 171.800 171.800 174.842 -3.042 RESID 86 (D): CA 54.300 54.300 52.889 1.411 RESID 86 (D): CB 40.300 40.300 43.903 -3.603 RESID 86 (D): H 7.490 7.490 8.769 -1.279 RESID 87 (F): N 135.000 135.000 124.650 10.350 RESID 87 (F): HA 3.980 3.980 4.609 -0.629 RESID 87 (F): C 173.600 173.600 174.261 -0.661 RESID 87 (F): CA 59.700 59.700 56.684 3.016 RESID 87 (F): CB 42.900 42.900 42.949 -0.049 RESID 87 (F): H 9.600 9.600 8.539 1.061 RESID 88 (K): N 127.700 127.700 128.619 -0.919 RESID 88 (K): HA 5.260 5.260 4.652 0.608 RESID 88 (K): C 176.200 176.200 175.758 0.442 RESID 88 (K): CA 55.500 55.500 55.188 0.312 RESID 88 (K): CB 33.100 33.100 30.912 2.188 RESID 88 (K): H 7.550 7.550 7.881 -0.331 RESID 89 (F): N 119.700 119.700 123.823 -4.123 RESID 89 (F): HA 5.290 5.290 5.096 0.194 RESID 89 (F): C 172.100 172.100 173.891 -1.791 RESID 89 (F): CA 56.300 56.300 55.428 0.872 RESID 89 (F): CB 40.200 40.200 41.266 -1.066 RESID 89 (F): H 9.600 9.600 8.962 0.638 RESID 90 (T): N 111.800 111.800 110.917 0.883 RESID 90 (T): HA 5.170 5.170 4.778 0.392 RESID 90 (T): C 174.100 174.100 173.831 0.269 RESID 90 (T): CA 60.500 60.500 60.354 0.146 RESID 90 (T): CB 71.200 71.200 71.615 -0.415 RESID 90 (T): H 8.170 8.170 8.338 -0.168 RESID 91 (C): N 121.300 121.300 121.832 -0.532 RESID 91 (C): HA 4.880 4.880 4.787 0.093 RESID 91 (C): C 173.600 173.600 174.671 -1.071 RESID 91 (C): CA 57.200 57.200 57.384 -0.184 RESID 91 (C): CB 30.300 30.300 30.238 0.062 RESID 91 (C): H 8.810 8.810 8.476 0.334 RESID 92 (S): N 120.800 120.800 117.893 2.907 RESID 92 (S): HA 4.180 4.180 4.358 -0.178 RESID 92 (S): C 173.600 173.600 174.300 -0.700 RESID 92 (S): CA 58.300 58.300 58.653 -0.353 RESID 92 (S): CB 64.000 64.000 63.922 0.077 RESID 92 (S): H 8.960 8.960 8.791 0.169 RESID 93 (R): N 123.600 123.600 126.249 -2.649 RESID 93 (R): HA 4.710 4.710 4.432 0.278 RESID 93 (R): C 176.300 176.300 174.868 1.432 RESID 93 (R): CA 54.800 54.800 56.207 -1.407 RESID 93 (R): CB 32.800 32.800 28.274 4.526 RESID 93 (R): H 8.140 8.140 8.669 -0.529 RESID 94 (V): N 124.700 124.700 126.492 -1.792 RESID 94 (V): HA 3.850 3.850 4.363 -0.513 RESID 94 (V): C 177.400 177.400 176.366 1.034 RESID 94 (V): CA 64.300 64.300 62.092 2.208 RESID 94 (V): CB 31.900 31.900 33.966 -2.066 RESID 94 (V): H 8.880 8.880 8.107 0.773 RESID 95 (G): N 115.100 115.100 118.451 -3.351 RESID 95 (G): C 174.100 174.100 173.451 0.649 RESID 95 (G): CA 45.800 45.800 45.684 0.116 RESID 95 (G): H 8.900 8.900 8.899 0.001 RESID 96 (A): N 123.000 123.000 124.628 -1.628 RESID 96 (A): HA 4.520 4.520 4.800 -0.280 RESID 96 (A): C 177.500 177.500 176.399 1.101 RESID 96 (A): CA 52.100 52.100 50.725 1.375 RESID 96 (A): CB 20.300 20.300 21.118 -0.818 RESID 96 (A): H 8.070 8.070 7.766 0.304 RESID 97 (G): N 107.800 107.800 105.113 2.687 RESID 97 (G): C 174.000 174.000 174.390 -0.390 RESID 97 (G): CA 45.300 45.300 44.139 1.161 RESID 97 (G): H 8.270 8.270 8.444 -0.174 RESID 98 (T): N 115.600 115.600 116.099 -0.499 RESID 98 (T): HA 4.720 4.720 4.565 0.155 RESID 98 (T): C 174.300 174.300 174.379 -0.079 RESID 98 (T): CA 61.900 61.900 63.378 -1.478 RESID 98 (T): CB 70.400 70.400 68.526 1.874 RESID 98 (T): H 8.330 8.330 8.183 0.147 RESID 99 (S): N 119.900 119.900 123.327 -3.427 RESID 99 (S): HA 4.660 4.660 4.386 0.274 RESID 99 (S): C 173.000 173.000 173.404 -0.404 RESID 99 (S): CA 57.700 57.700 58.311 -0.611 RESID 99 (S): CB 65.300 65.300 63.129 2.171 RESID 99 (S): H 8.760 8.760 8.321 0.439 RESID 100 (K): N 123.800 123.800 126.345 -2.545 RESID 100 (K): HA 4.260 4.260 4.893 -0.633 RESID 100 (K): C 175.600 175.600 175.568 0.032 RESID 100 (K): CA 56.900 56.900 55.327 1.573 RESID 100 (K): CB 33.000 33.000 34.115 -1.115 RESID 100 (K): H 8.280 8.280 8.205 0.075 RESID 101 (M): N 123.200 123.200 117.593 5.607 RESID 101 (M): HA 4.510 4.510 4.702 -0.192 RESID 101 (M): C 172.700 172.700 173.344 -0.644 RESID 101 (M): CA 54.600 54.600 54.535 0.065 RESID 101 (M): CB 35.900 35.900 35.852 0.048 RESID 101 (M): H 8.910 8.910 8.551 0.359 RESID 102 (D): N 119.000 119.000 118.969 0.031 RESID 102 (D): HA 5.690 5.690 5.370 0.320 RESID 102 (D): C 175.600 175.600 175.532 0.068 RESID 102 (D): CA 52.500 52.500 52.953 -0.453 RESID 102 (D): CB 42.700 42.700 42.914 -0.214 RESID 102 (D): H 8.030 8.030 8.327 -0.297 RESID 103 (K): N 122.100 122.100 121.287 0.813 RESID 103 (K): HA 4.810 4.810 4.616 0.194 RESID 103 (K): C 174.400 174.400 174.419 -0.019 RESID 103 (K): CA 53.400 53.400 56.005 -2.605 RESID 103 (K): CB 36.500 36.500 35.944 0.556 RESID 103 (K): H 9.340 9.340 8.332 1.008 RESID 104 (I): N 123.500 123.500 125.245 -1.745 RESID 104 (I): HA 3.780 3.780 4.898 -1.118 RESID 104 (I): C 175.900 175.900 173.964 1.936 RESID 104 (I): CA 61.700 61.700 59.522 2.178 RESID 104 (I): CB 37.700 37.700 40.696 -2.996 RESID 104 (I): H 8.810 8.810 8.718 0.092 RESID 105 (I): N 119.200 119.200 121.690 -2.490 RESID 105 (I): HA 5.310 5.310 5.119 0.191 RESID 105 (I): C 174.200 174.200 173.365 0.835 RESID 105 (I): CA 59.700 59.700 58.797 0.903 RESID 105 (I): CB 39.800 39.800 41.523 -1.723 RESID 105 (I): H 8.130 8.130 7.850 0.280 RESID 106 (F): N 125.800 125.800 122.368 3.432 RESID 106 (F): HA 5.680 5.680 5.339 0.341 RESID 106 (F): C 173.500 173.500 173.234 0.266 RESID 106 (F): CA 56.000 56.000 55.996 0.004 RESID 106 (F): CB 43.000 43.000 42.426 0.574 RESID 106 (F): H 9.570 9.570 8.321 1.249 RESID 107 (L): N 125.900 125.900 123.612 2.288 RESID 107 (L): HA 5.300 5.300 4.245 1.055 RESID 107 (L): C 174.600 174.600 175.114 -0.514 RESID 107 (L): CA 53.300 53.300 52.198 1.102 RESID 107 (L): CB 44.400 44.400 42.933 1.467 RESID 107 (L): H 9.320 9.320 7.661 1.659 RESID 108 (Q): N 124.800 124.800 120.309 4.491 RESID 108 (Q): HA 4.670 4.670 4.534 0.136 RESID 108 (Q): C 173.900 173.900 174.813 -0.913 RESID 108 (Q): CA 55.500 55.500 54.732 0.768 RESID 108 (Q): CB 30.200 30.200 30.201 -0.001 RESID 108 (Q): H 8.620 8.620 8.540 0.080 RESID 109 (I): N 128.400 128.400 125.189 3.211 RESID 109 (I): HA 4.340 4.340 4.547 -0.207 RESID 109 (I): C 173.800 173.800 174.919 -1.119 RESID 109 (I): CA 61.500 61.500 58.524 2.976 RESID 109 (I): CB 37.600 37.600 37.008 0.592 RESID 109 (I): H 8.550 8.550 8.707 -0.157 RESID 110 (C): N 125.800 125.800 126.939 -1.139 RESID 110 (C): HA 5.340 5.340 4.652 0.688 RESID 110 (C): C 171.200 171.200 172.228 -1.028 RESID 110 (C): CA 54.400 54.400 55.698 -1.298 RESID 110 (C): CB 29.400 29.400 31.343 -1.943 RESID 110 (C): H 8.330 8.330 8.152 0.178 RESID 111 (P): HA 4.470 4.470 4.342 0.128 RESID 111 (P): CA 59.500 59.500 62.950 -3.450 RESID 112 (D): N 120.600 120.600 125.691 -5.091 RESID 112 (D): HA 4.260 4.260 4.266 -0.006 RESID 112 (D): C 177.400 177.400 178.629 -1.229 RESID 112 (D): CA 57.700 57.700 57.414 0.286 RESID 112 (D): CB 41.300 41.300 40.869 0.431 RESID 112 (D): H 8.390 8.390 8.401 -0.011 RESID 113 (G): N 103.400 103.400 105.577 -2.177 RESID 113 (G): C 174.500 174.500 174.494 0.006 RESID 113 (G): CA 45.500 45.500 44.804 0.696 RESID 113 (G): H 8.520 8.520 8.220 0.300 RESID 114 (A): N 122.000 122.000 122.863 -0.863 RESID 114 (A): HA 4.360 4.360 4.415 -0.055 RESID 114 (A): C 176.200 176.200 177.081 -0.881 RESID 114 (A): CA 51.000 51.000 51.146 -0.146 RESID 114 (A): CB 20.500 20.500 19.708 0.792 RESID 114 (A): H 7.560 7.560 7.352 0.208 RESID 115 (S): N 115.900 115.900 114.322 1.578 RESID 115 (S): HA 4.400 4.400 4.298 0.102 RESID 115 (S): C 175.600 175.600 175.882 -0.282 RESID 115 (S): CA 57.700 57.700 59.033 -1.333 RESID 115 (S): CB 64.400 64.400 63.509 0.891 RESID 115 (S): H 8.620 8.620 8.310 0.310 RESID 116 (I): N 123.700 123.700 125.790 -2.090 RESID 116 (I): HA 4.740 4.740 3.987 0.753 RESID 116 (I): C 177.600 177.600 176.878 0.722 RESID 116 (I): CA 61.900 61.900 63.975 -2.075 RESID 116 (I): CB 37.800 37.800 38.145 -0.345 RESID 116 (I): H 8.810 8.810 8.931 -0.121 RESID 117 (K): N 119.200 119.200 120.437 -1.237 RESID 117 (K): HA 4.080 4.080 4.107 -0.027 RESID 117 (K): C 179.400 179.400 178.811 0.589 RESID 117 (K): CA 59.600 59.600 58.907 0.693 RESID 117 (K): CB 32.700 32.700 31.044 1.655 RESID 117 (K): H 8.140 8.140 8.397 -0.257 RESID 118 (K): N 118.700 118.700 119.277 -0.577 RESID 118 (K): HA 4.290 4.290 4.202 0.088 RESID 118 (K): C 178.700 178.700 179.269 -0.569 RESID 118 (K): CA 58.500 58.500 58.531 -0.030 RESID 118 (K): CB 32.500 32.500 31.836 0.664 RESID 118 (K): H 7.570 7.570 7.974 -0.404 RESID 119 (K): N 118.900 118.900 119.067 -0.167 RESID 119 (K): HA 4.340 4.340 4.629 -0.289 RESID 119 (K): C 179.600 179.600 179.028 0.572 RESID 119 (K): CA 61.300 61.300 58.722 2.578 RESID 119 (K): CB 32.300 32.300 32.337 -0.037 RESID 119 (K): H 8.450 8.450 7.850 0.600 RESID 120 (M): N 117.400 117.400 118.928 -1.528 RESID 120 (M): HA 4.290 4.290 4.256 0.034 RESID 120 (M): C 179.500 179.500 177.990 1.510 RESID 120 (M): CA 59.100 59.100 58.976 0.124 RESID 120 (M): CB 32.400 32.400 33.063 -0.663 RESID 120 (M): H 8.420 8.420 7.663 0.757 RESID 121 (V): N 121.800 121.800 119.152 2.648 RESID 121 (V): HA 3.980 3.980 3.704 0.276 RESID 121 (V): C 179.200 179.200 178.496 0.704 RESID 121 (V): CA 66.200 66.200 66.804 -0.604 RESID 121 (V): CB 32.300 32.300 31.002 1.298 RESID 121 (V): H 8.000 8.000 8.749 -0.749 RESID 122 (Y): N 121.300 121.300 120.052 1.248 RESID 122 (Y): HA 4.230 4.230 4.379 -0.149 RESID 122 (Y): C 180.700 180.700 176.794 3.906 RESID 122 (Y): CA 61.400 61.400 61.102 0.298 RESID 122 (Y): CB 38.300 38.300 37.252 1.048 RESID 122 (Y): H 8.610 8.610 8.827 -0.217 RESID 123 (A): N 124.000 124.000 121.064 2.936 RESID 123 (A): HA 4.360 4.360 3.332 1.028 RESID 123 (A): C 180.800 180.800 179.436 1.364 RESID 123 (A): CA 55.800 55.800 54.765 1.035 RESID 123 (A): CB 18.200 18.200 17.301 0.899 RESID 123 (A): H 8.760 8.760 7.800 0.960 RESID 124 (S): N 113.200 113.200 110.659 2.541 RESID 124 (S): HA 4.340 4.340 4.273 0.067 RESID 124 (S): C 176.400 176.400 175.652 0.748 RESID 124 (S): CA 61.500 61.500 59.193 2.307 RESID 124 (S): CB 63.300 63.300 63.120 0.180 RESID 124 (S): H 8.500 8.500 7.784 0.717 RESID 125 (S): N 115.200 115.200 117.201 -2.001 RESID 125 (S): HA 4.460 4.460 4.359 0.101 RESID 125 (S): C 173.100 173.100 175.698 -2.598 RESID 125 (S): CA 59.400 59.400 61.504 -2.104 RESID 125 (S): CB 63.400 63.400 63.659 -0.259 RESID 125 (S): H 7.480 7.480 7.196 0.284 RESID 126 (A): N 122.600 122.600 123.250 -0.650 RESID 126 (A): HA 3.780 3.780 3.883 -0.103 RESID 126 (A): C 178.600 178.600 178.789 -0.189 RESID 126 (A): CA 54.900 54.900 54.609 0.291 RESID 126 (A): CB 18.700 18.700 18.194 0.506 RESID 126 (A): H 7.100 7.100 8.558 -1.458 RESID 127 (A): N 118.800 118.800 120.284 -1.484 RESID 127 (A): HA 3.860 3.860 3.868 -0.008 RESID 127 (A): C 179.700 179.700 178.701 0.999 RESID 127 (A): CA 55.200 55.200 54.857 0.343 RESID 127 (A): CB 17.700 17.700 18.136 -0.436 RESID 127 (A): H 8.480 8.480 7.677 0.803 RESID 128 (A): N 120.700 120.700 121.376 -0.676 RESID 128 (A): HA 3.990 3.990 3.965 0.025 RESID 128 (A): C 180.600 180.600 178.925 1.675 RESID 128 (A): CA 55.100 55.100 54.841 0.259 RESID 128 (A): CB 17.900 17.900 18.546 -0.645 RESID 128 (A): H 7.800 7.800 7.314 0.486 RESID 129 (I): N 114.900 114.900 119.427 -4.527 RESID 129 (I): HA 3.780 3.780 3.716 0.064 RESID 129 (I): C 176.100 176.100 177.670 -1.570 RESID 129 (I): CA 63.300 63.300 63.121 0.179 RESID 129 (I): CB 37.200 37.200 37.038 0.162 RESID 129 (I): H 7.180 7.180 7.339 -0.159 RESID 130 (K): N 122.400 122.400 120.178 2.222 RESID 130 (K): HA 3.870 3.870 3.228 0.642 RESID 130 (K): C 178.400 178.400 177.919 0.481 RESID 130 (K): CA 61.100 61.100 59.510 1.590 RESID 130 (K): CB 31.500 31.500 32.219 -0.719 RESID 130 (K): H 7.870 7.870 8.331 -0.461 RESID 131 (T): N 113.000 113.000 114.708 -1.708 RESID 131 (T): HA 3.870 3.870 3.960 -0.090 RESID 131 (T): C 176.300 176.300 175.834 0.466 RESID 131 (T): CA 65.900 65.900 65.104 0.796 RESID 131 (T): CB 68.700 68.700 68.422 0.278 RESID 131 (T): H 8.000 8.000 7.522 0.478 RESID 132 (S): N 117.300 117.300 114.792 2.508 RESID 132 (S): HA 4.100 4.100 4.287 -0.187 RESID 132 (S): C 174.900 174.900 174.921 -0.021 RESID 132 (S): CA 61.900 61.900 60.845 1.055 RESID 132 (S): CB 63.300 63.300 63.348 -0.048 RESID 132 (S): H 7.290 7.290 7.476 -0.186 RESID 133 (L): N 118.100 118.100 112.841 5.259 RESID 133 (L): HA 3.700 3.700 4.603 -0.903 RESID 133 (L): C 176.600 176.600 177.485 -0.885 RESID 133 (L): CA 56.300 56.300 54.524 1.776 RESID 133 (L): CB 40.400 40.400 42.495 -2.095 RESID 133 (L): H 7.330 7.330 7.233 0.097 RESID 134 (G): N 105.600 105.600 107.736 -2.136 RESID 134 (G): C 174.800 174.800 174.320 0.480 RESID 134 (G): CA 45.300 45.300 46.968 -1.668 RESID 134 (G): H 7.420 7.420 8.312 -0.892 RESID 135 (T): N 116.600 116.600 113.845 2.755 RESID 135 (T): HA 3.870 3.870 3.773 0.097 RESID 135 (T): C 176.000 176.000 174.892 1.108 RESID 135 (T): CA 63.900 63.900 64.172 -0.272 RESID 135 (T): CB 68.600 68.600 67.995 0.605 RESID 135 (T): H 8.450 8.450 7.911 0.539 RESID 136 (G): N 109.300 109.300 109.644 -0.344 RESID 136 (G): C 175.000 175.000 173.910 1.090 RESID 136 (G): CA 45.700 45.700 45.481 0.219 RESID 136 (G): H 8.720 8.720 8.240 0.480 RESID 137 (K): N 118.500 118.500 119.015 -0.515 RESID 137 (K): HA 4.500 4.500 4.583 -0.083 RESID 137 (K): C 176.200 176.200 176.699 -0.499 RESID 137 (K): CA 56.300 56.300 56.299 0.001 RESID 137 (K): CB 34.100 34.100 34.127 -0.027 RESID 137 (K): H 8.110 8.110 8.122 -0.012 RESID 138 (I): N 111.400 111.400 115.362 -3.962 RESID 138 (I): HA 5.050 5.050 4.718 0.332 RESID 138 (I): C 174.700 174.700 174.719 -0.019 RESID 138 (I): CA 59.500 59.500 58.926 0.574 RESID 138 (I): CB 41.600 41.600 40.042 1.558 RESID 138 (I): H 7.270 7.270 7.214 0.056 RESID 139 (L): N 124.600 124.600 120.133 4.467 RESID 139 (L): HA 4.690 4.690 4.653 0.037 RESID 139 (L): C 175.600 175.600 175.143 0.457 RESID 139 (L): CA 54.200 54.200 53.505 0.695 RESID 139 (L): CB 43.800 43.800 45.067 -1.267 RESID 139 (L): H 8.450 8.450 8.207 0.243 RESID 140 (Q): N 123.500 123.500 123.678 -0.178 RESID 140 (Q): HA 5.350 5.350 5.713 -0.363 RESID 140 (Q): C 174.900 174.900 175.334 -0.434 RESID 140 (Q): CA 55.800 55.800 54.542 1.258 RESID 140 (Q): CB 30.900 30.900 30.453 0.447 RESID 140 (Q): H 8.590 8.590 8.502 0.088 RESID 141 (F): N 120.500 120.500 118.772 1.728 RESID 141 (F): HA 4.870 4.870 4.854 0.016 RESID 141 (F): C 174.700 174.700 173.774 0.926 RESID 141 (F): CA 57.300 57.300 56.263 1.037 RESID 141 (F): CB 42.800 42.800 41.111 1.689 RESID 141 (F): H 9.280 9.280 7.909 1.371 RESID 142 (Q): N 123.700 123.700 126.825 -3.125 RESID 142 (Q): HA 4.880 4.880 4.945 -0.065 RESID 142 (Q): C 174.900 174.900 174.979 -0.079 RESID 142 (Q): CA 55.500 55.500 55.221 0.279 RESID 142 (Q): CB 30.200 30.200 29.849 0.352 RESID 142 (Q): H 9.080 9.080 8.603 0.477 RESID 143 (V): N 120.900 120.900 123.945 -3.045 RESID 143 (V): HA 4.600 4.600 4.612 -0.012 RESID 143 (V): C 174.800 174.800 174.698 0.102 RESID 143 (V): CA 60.900 60.900 60.050 0.850 RESID 143 (V): CB 35.700 35.700 34.173 1.527 RESID 143 (V): H 8.560 8.560 9.041 -0.481 RESID 144 (S): N 120.500 120.500 120.423 0.077 RESID 144 (S): HA 4.740 4.740 4.567 0.173 RESID 144 (S): C 173.200 173.200 174.078 -0.878 RESID 144 (S): CA 58.200 58.200 58.576 -0.376 RESID 144 (S): CB 65.600 65.600 64.795 0.805 RESID 144 (S): H 9.640 9.640 8.621 1.019 RESID 145 (D): N 118.600 118.600 122.374 -3.774 RESID 145 (D): HA 4.700 4.700 4.694 0.006 RESID 145 (D): C 175.500 175.500 176.714 -1.214 RESID 145 (D): CA 53.300 53.300 53.710 -0.410 RESID 145 (D): CB 44.100 44.100 42.413 1.687 RESID 145 (D): H 7.760 7.760 7.777 -0.017 RESID 146 (E): N 119.900 119.900 125.462 -5.562 RESID 146 (E): HA 3.780 3.780 4.075 -0.295 RESID 146 (E): C 177.800 177.800 177.832 -0.032 RESID 146 (E): CA 59.700 59.700 58.917 0.783 RESID 146 (E): CB 29.800 29.800 29.791 0.009 RESID 146 (E): H 8.950 8.950 8.847 0.103 RESID 147 (S): N 116.700 116.700 115.685 1.015 RESID 147 (S): HA 4.190 4.190 4.226 -0.036 RESID 147 (S): C 176.600 176.600 176.644 -0.044 RESID 147 (S): CA 61.500 61.500 61.110 0.390 RESID 147 (S): CB 60.100 60.100 63.023 -2.923 RESID 147 (S): H 8.660 8.660 8.082 0.578 RESID 148 (E): N 120.300 120.300 122.267 -1.967 RESID 148 (E): HA 4.160 4.160 4.170 -0.010 RESID 148 (E): C 176.200 176.200 178.074 -1.874 RESID 148 (E): CA 57.600 57.600 57.839 -0.239 RESID 148 (E): CB 30.900 30.900 29.186 1.714 RESID 148 (E): H 7.940 7.940 8.325 -0.385 RESID 149 (M): N 116.000 116.000 118.224 -2.224 RESID 149 (M): HA 4.530 4.530 4.433 0.097 RESID 149 (M): C 173.000 173.000 176.032 -3.032 RESID 149 (M): CA 53.400 53.400 55.259 -1.859 RESID 149 (M): CB 32.900 32.900 32.677 0.223 RESID 149 (M): H 7.500 7.500 7.478 0.022 RESID 150 (S): N 112.400 112.400 114.865 -2.465 RESID 150 (S): HA 4.710 4.710 4.355 0.355 RESID 150 (S): C 174.100 174.100 175.471 -1.371 RESID 150 (S): CA 56.900 56.900 57.581 -0.681 RESID 150 (S): CB 65.300 65.300 64.623 0.677 RESID 150 (S): H 7.100 7.100 7.393 -0.293 RESID 151 (H): N 125.700 125.700 123.599 2.101 RESID 151 (H): HA 4.670 4.670 4.070 0.600 RESID 151 (H): C 175.900 175.900 176.514 -0.614 RESID 151 (H): CA 62.300 62.300 58.565 3.735 RESID 151 (H): CB 31.900 31.900 29.201 2.699 RESID 151 (H): H 9.510 9.510 8.577 0.933 RESID 152 (K): N 115.700 115.700 121.065 -5.365 RESID 152 (K): HA 3.690 3.690 3.858 -0.168 RESID 152 (K): C 178.700 178.700 178.280 0.420 RESID 152 (K): CA 59.200 59.200 59.058 0.142 RESID 152 (K): CB 32.700 32.700 31.143 1.557 RESID 152 (K): H 8.380 8.380 7.956 0.424 RESID 153 (E): N 117.400 117.400 118.885 -1.485 RESID 153 (E): HA 4.070 4.070 4.208 -0.138 RESID 153 (E): C 179.100 179.100 177.913 1.187 RESID 153 (E): CA 58.500 58.500 57.369 1.131 RESID 153 (E): CB 29.300 29.300 29.928 -0.628 RESID 153 (E): H 7.360 7.360 7.879 -0.519 RESID 154 (L): N 121.200 121.200 122.425 -1.225 RESID 154 (L): HA 3.530 3.530 3.801 -0.271 RESID 154 (L): C 178.300 178.300 178.061 0.239 RESID 154 (L): CA 57.300 57.300 58.218 -0.918 RESID 154 (L): CB 40.500 40.500 41.902 -1.402 RESID 154 (L): H 7.730 7.730 7.257 0.473 RESID 155 (L): N 118.500 118.500 114.870 3.630 RESID 155 (L): HA 3.410 3.410 4.128 -0.718 RESID 155 (L): C 179.900 179.900 178.521 1.379 RESID 155 (L): CA 57.600 57.600 57.384 0.216 RESID 155 (L): CB 41.200 41.200 40.874 0.326 RESID 155 (L): H 8.350 8.350 7.774 0.576 RESID 156 (N): N 117.900 117.900 118.594 -0.694 RESID 156 (N): HA 4.360 4.360 4.399 -0.039 RESID 156 (N): C 178.000 178.000 177.185 0.815 RESID 156 (N): CA 56.300 56.300 56.144 0.156 RESID 156 (N): CB 38.400 38.400 38.378 0.022 RESID 156 (N): H 7.750 7.750 7.732 0.018 RESID 157 (K): N 119.800 119.800 118.902 0.898 RESID 157 (K): HA 4.080 4.080 4.054 0.026 RESID 157 (K): C 179.800 179.800 178.369 1.431 RESID 157 (K): CA 59.100 59.100 58.628 0.472 RESID 157 (K): CB 32.500 32.500 31.515 0.985 RESID 157 (K): H 7.770 7.770 7.875 -0.105 RESID 158 (L): N 120.900 120.900 120.233 0.667 RESID 158 (L): HA 3.950 3.950 4.012 -0.062 RESID 158 (L): C 179.000 179.000 177.681 1.319 RESID 158 (L): CA 57.800 57.800 57.065 0.735 RESID 158 (L): CB 41.200 41.200 41.423 -0.223 RESID 158 (L): H 8.200 8.200 7.410 0.790 RESID 159 (G): N 106.500 106.500 104.159 2.341 RESID 159 (G): C 176.300 176.300 175.009 1.291 RESID 159 (G): CA 46.900 46.900 45.506 1.394 RESID 159 (G): H 8.290 8.290 7.515 0.775 RESID 160 (E): N 120.700 120.700 122.163 -1.463 RESID 160 (E): HA 4.070 4.070 4.047 0.023 RESID 160 (E): C 177.800 177.800 178.901 -1.101 RESID 160 (E): CA 58.300 58.300 59.441 -1.141 RESID 160 (E): CB 30.000 30.000 29.717 0.283 RESID 160 (E): H 7.850 7.850 7.691 0.159 RESID 161 (K): N 118.100 118.100 118.876 -0.776 RESID 161 (K): HA 4.070 4.070 4.105 -0.035 RESID 161 (K): C 177.600 177.600 177.636 -0.036 RESID 161 (K): CA 57.800 57.800 57.759 0.041 RESID 161 (K): CB 33.200 33.200 31.772 1.428 RESID 161 (K): H 7.660 7.660 7.654 0.006 RESID 162 (Y): N 115.400 115.400 120.754 -5.354 RESID 162 (Y): HA 4.750 4.750 4.265 0.485 RESID 162 (Y): C 176.000 176.000 175.775 0.225 RESID 162 (Y): CA 59.000 59.000 59.066 -0.066 RESID 162 (Y): CB 39.800 39.800 39.090 0.710 RESID 162 (Y): H 8.090 8.090 7.332 0.758 RESID 163 (G): N 109.000 109.000 105.352 3.648 RESID 163 (G): C 173.500 173.500 173.679 -0.179 RESID 163 (G): CA 45.500 45.500 44.438 1.062 RESID 163 (G): H 8.090 8.090 7.347 0.743 RESID 164 (D): N 120.100 120.100 119.747 0.353 RESID 164 (D): HA 4.640 4.640 4.323 0.317 RESID 164 (D): C 175.300 175.300 173.853 1.447 RESID 164 (D): CA 54.600 54.600 55.416 -0.816 RESID 164 (D): CB 41.700 41.700 39.778 1.922 RESID 164 (D): H 8.320 8.320 7.894 0.426 N HA C CA CB H RESID 3 (S): ----- -0.756 ----- -2.216 -1.946 ----- RESID 4 (G): 2.035 ----- -1.482 -0.079 ----- 0.126 RESID 5 (V): -0.577 0.141 0.329 -1.119 0.669 0.260 RESID 6 (M): -2.606 -0.154 0.501 -0.326 -0.695 0.039 RESID 7 (V): 3.439 -0.151 0.632 1.397 0.373 0.532 RESID 8 (D): 3.793 -0.211 -0.358 0.464 3.256 0.229 RESID 9 (P): ----- 0.265 ----- -2.344 ----- ----- RESID 10 (D): -0.385 0.392 0.466 -1.423 0.381 0.478 RESID 11 (V): 2.668 -0.020 -0.869 0.621 -0.354 0.497 RESID 12 (Q): -0.407 -0.094 0.182 0.848 0.355 -0.033 RESID 13 (T): -3.284 -0.005 0.742 -0.500 -0.240 -0.214 RESID 14 (S): 0.256 -0.193 -0.292 1.357 -0.643 1.020 RESID 15 (F): 1.515 -0.109 1.363 2.825 1.621 0.911 RESID 16 (Q): 2.293 -0.107 0.040 0.282 0.156 0.057 RESID 17 (K): -0.608 -0.334 -3.104 0.819 0.816 -0.062 RESID 18 (L): -4.649 -0.024 -4.820 -0.522 1.956 -0.617 RESID 19 (S): -3.344 -0.258 -2.599 -2.262 2.330 -0.643 RESID 20 (E): 1.051 0.079 -1.140 -0.946 1.224 0.342 RESID 21 (G): -1.682 ----- 2.349 2.043 ----- 0.408 RESID 22 (R): 3.594 -0.691 -0.817 1.987 -0.038 -0.044 RESID 23 (K): -0.647 -0.372 -1.189 -0.910 -2.634 -0.126 RESID 24 (E): -0.433 -0.211 1.820 1.449 1.084 -0.533 RESID 25 (Y): -4.418 -0.203 -1.624 -1.802 -1.045 -0.863 RESID 26 (R): -2.571 0.147 -0.742 -3.389 -0.441 0.573 RESID 27 (Y): -3.925 -0.353 -1.208 -0.163 -0.011 -0.129 RESID 28 (I): -5.505 0.452 0.586 0.619 0.990 -0.282 RESID 29 (I): 1.279 -0.795 0.939 1.392 -0.579 0.946 RESID 30 (F): 1.432 0.041 -0.574 -0.593 -1.464 0.256 RESID 31 (K): -0.284 -0.071 -1.573 -0.877 0.740 -0.482 RESID 32 (I): -3.436 -0.141 0.873 0.813 1.733 0.060 RESID 33 (D): 1.112 0.049 -1.377 0.830 0.635 1.245 RESID 34 (E): 0.954 -0.498 -2.659 -0.139 -2.168 0.066 RESID 35 (N): -3.616 -0.235 -1.931 -0.991 -0.810 0.281 RESID 36 (K): -0.594 0.749 0.226 -0.490 1.908 0.226 RESID 37 (V): -3.048 0.411 -0.417 -1.006 1.996 0.091 RESID 38 (I): -3.871 0.402 1.102 -0.024 -0.440 1.027 RESID 39 (V): -4.624 -0.532 -0.486 1.300 2.148 0.632 RESID 40 (E): 3.157 -0.391 0.958 3.187 -1.349 -0.033 RESID 41 (A): -6.281 0.128 -2.707 0.938 2.060 -0.755 RESID 42 (A): 0.510 -0.227 -0.331 0.725 -3.065 0.089 RESID 43 (V): 3.879 -0.025 0.147 0.579 1.096 -0.563 RESID 44 (T): 0.432 0.219 -1.763 0.357 0.967 0.309 RESID 45 (Q): 1.036 -0.019 2.142 -0.135 -0.273 -0.281 RESID 46 (D): -1.973 0.235 1.411 -0.030 0.906 -0.199 RESID 47 (Q): 2.034 -0.530 -0.341 0.449 0.377 0.141 RESID 48 (L): -2.969 0.063 -1.357 -0.420 1.563 -0.239 RESID 49 (G): -1.536 ----- 0.136 1.251 ----- 0.039 RESID 50 (I): -5.997 0.047 1.257 -0.482 1.237 -0.078 RESID 51 (T): -5.081 0.137 -0.617 -3.482 0.812 0.050 RESID 52 (G): 3.649 ----- -0.620 1.106 ----- 0.177 RESID 53 (D): 4.005 0.118 2.430 0.042 0.601 0.314 RESID 54 (D): 2.849 0.131 -0.189 2.370 1.764 -0.103 RESID 55 (Y): -3.440 0.285 1.787 2.526 -0.295 0.222 RESID 56 (D): 1.220 0.342 0.620 1.262 0.046 0.587 RESID 57 (D): -1.864 0.315 0.343 -3.108 -1.168 0.102 RESID 58 (S): 3.807 0.036 -0.424 0.916 -1.990 0.092 RESID 59 (S): -10.273 0.550 -2.002 -1.244 4.576 0.075 RESID 60 (K): 0.389 -0.418 -1.817 2.046 0.222 -0.833 RESID 61 (A): 0.049 -0.310 2.636 1.170 -0.172 0.908 RESID 62 (A): -1.500 0.334 -0.159 0.803 1.493 0.843 RESID 63 (F): 3.513 -0.792 -0.426 0.574 1.024 1.924 RESID 64 (D): 0.912 -0.071 1.573 0.499 -0.570 1.545 RESID 65 (K): -0.474 0.099 0.812 1.145 0.877 -0.109 RESID 66 (F): 5.343 0.182 -2.884 -0.849 -0.395 0.581 RESID 67 (V): 0.467 -1.275 0.304 2.828 -0.013 0.777 RESID 68 (E): -2.708 -0.219 0.897 0.810 0.501 -0.397 RESID 69 (D): 1.515 -0.051 -0.233 -0.054 0.369 0.114 RESID 70 (V): -1.973 -0.541 1.969 0.912 1.297 -0.001 RESID 71 (K): 1.800 -0.641 -1.240 2.899 1.144 0.881 RESID 72 (S): -3.420 0.107 2.454 0.154 0.114 -0.119 RESID 73 (R): 2.930 -0.090 -0.050 0.870 -0.016 0.859 RESID 74 (T): -7.368 -0.291 -0.265 -1.810 0.651 -0.063 RESID 75 (D): -1.019 -0.342 0.381 -0.176 -3.841 0.305 RESID 76 (N): -1.938 -0.844 -2.343 1.235 -3.060 1.319 RESID 77 (L): -10.655 -0.583 -2.169 -0.344 -3.112 -0.690 RESID 78 (T): -3.757 -0.074 -1.214 -1.046 1.157 0.372 RESID 79 (D): -5.758 -0.152 -1.601 -2.442 -0.241 -0.274 RESID 80 (C): -3.045 -0.076 1.582 -1.693 -2.075 -0.098 RESID 81 (R): -6.356 -0.220 1.678 0.217 5.359 0.105 RESID 82 (Y): -9.716 0.629 0.807 -0.808 -0.078 -1.058 RESID 83 (A): -3.812 0.547 0.744 1.627 2.295 0.499 RESID 84 (V): -12.374 1.067 2.045 -2.763 1.291 -0.071 RESID 85 (F): -1.542 -0.415 3.745 0.464 1.914 0.970 RESID 86 (D): 6.456 -0.279 -3.042 1.411 -3.603 -1.279 RESID 87 (F): 10.350 -0.629 -0.661 3.016 -0.049 1.061 RESID 88 (K): -0.919 0.608 0.442 0.312 2.188 -0.331 RESID 89 (F): -4.123 0.194 -1.791 0.872 -1.066 0.638 RESID 90 (T): 0.883 0.392 0.269 0.146 -0.415 -0.168 RESID 91 (C): -0.532 0.093 -1.071 -0.184 0.062 0.334 RESID 92 (S): 2.907 -0.178 -0.700 -0.353 0.077 0.169 RESID 93 (R): -2.649 0.278 1.432 -1.407 4.526 -0.529 RESID 94 (V): -1.792 -0.513 1.034 2.208 -2.066 0.773 RESID 95 (G): -3.351 ----- 0.649 0.116 ----- 0.001 RESID 96 (A): -1.628 -0.280 1.101 1.375 -0.818 0.304 RESID 97 (G): 2.687 ----- -0.390 1.161 ----- -0.174 RESID 98 (T): -0.499 0.155 -0.079 -1.478 1.874 0.147 RESID 99 (S): -3.427 0.274 -0.404 -0.611 2.171 0.439 RESID 100 (K): -2.545 -0.633 0.032 1.573 -1.115 0.075 RESID 101 (M): 5.607 -0.192 -0.644 0.065 0.048 0.359 RESID 102 (D): 0.031 0.320 0.068 -0.453 -0.214 -0.297 RESID 103 (K): 0.813 0.194 -0.019 -2.605 0.556 1.008 RESID 104 (I): -1.745 -1.118 1.936 2.178 -2.996 0.092 RESID 105 (I): -2.490 0.191 0.835 0.903 -1.723 0.280 RESID 106 (F): 3.432 0.341 0.266 0.004 0.574 1.249 RESID 107 (L): 2.288 1.055 -0.514 1.102 1.467 1.659 RESID 108 (Q): 4.491 0.136 -0.913 0.768 -0.001 0.080 RESID 109 (I): 3.211 -0.207 -1.119 2.976 0.592 -0.157 RESID 110 (C): -1.139 0.688 -1.028 -1.298 -1.943 0.178 RESID 111 (P): ----- 0.128 ----- -3.450 ----- ----- RESID 112 (D): -5.091 -0.006 -1.229 0.286 0.431 -0.011 RESID 113 (G): -2.177 ----- 0.006 0.696 ----- 0.300 RESID 114 (A): -0.863 -0.055 -0.881 -0.146 0.792 0.208 RESID 115 (S): 1.578 0.102 -0.282 -1.333 0.891 0.310 RESID 116 (I): -2.090 0.753 0.722 -2.075 -0.345 -0.121 RESID 117 (K): -1.237 -0.027 0.589 0.693 1.655 -0.257 RESID 118 (K): -0.577 0.088 -0.569 -0.030 0.664 -0.404 RESID 119 (K): -0.167 -0.289 0.572 2.578 -0.037 0.600 RESID 120 (M): -1.528 0.034 1.510 0.124 -0.663 0.757 RESID 121 (V): 2.648 0.276 0.704 -0.604 1.298 -0.749 RESID 122 (Y): 1.248 -0.149 3.906 0.298 1.048 -0.217 RESID 123 (A): 2.936 1.028 1.364 1.035 0.899 0.960 RESID 124 (S): 2.541 0.067 0.748 2.307 0.180 0.717 RESID 125 (S): -2.001 0.101 -2.598 -2.104 -0.259 0.284 RESID 126 (A): -0.650 -0.103 -0.189 0.291 0.506 -1.458 RESID 127 (A): -1.484 -0.008 0.999 0.343 -0.436 0.803 RESID 128 (A): -0.676 0.025 1.675 0.259 -0.645 0.486 RESID 129 (I): -4.527 0.064 -1.570 0.179 0.162 -0.159 RESID 130 (K): 2.222 0.642 0.481 1.590 -0.719 -0.461 RESID 131 (T): -1.708 -0.090 0.466 0.796 0.278 0.478 RESID 132 (S): 2.508 -0.187 -0.021 1.055 -0.048 -0.186 RESID 133 (L): 5.259 -0.903 -0.885 1.776 -2.095 0.097 RESID 134 (G): -2.136 ----- 0.480 -1.668 ----- -0.892 RESID 135 (T): 2.755 0.097 1.108 -0.272 0.605 0.539 RESID 136 (G): -0.344 ----- 1.090 0.219 ----- 0.480 RESID 137 (K): -0.515 -0.083 -0.499 0.001 -0.027 -0.012 RESID 138 (I): -3.962 0.332 -0.019 0.574 1.558 0.056 RESID 139 (L): 4.467 0.037 0.457 0.695 -1.267 0.243 RESID 140 (Q): -0.178 -0.363 -0.434 1.258 0.447 0.088 RESID 141 (F): 1.728 0.016 0.926 1.037 1.689 1.371 RESID 142 (Q): -3.125 -0.065 -0.079 0.279 0.352 0.477 RESID 143 (V): -3.045 -0.012 0.102 0.850 1.527 -0.481 RESID 144 (S): 0.077 0.173 -0.878 -0.376 0.805 1.019 RESID 145 (D): -3.774 0.006 -1.214 -0.410 1.687 -0.017 RESID 146 (E): -5.562 -0.295 -0.032 0.783 0.009 0.103 RESID 147 (S): 1.015 -0.036 -0.044 0.390 -2.923 0.578 RESID 148 (E): -1.967 -0.010 -1.874 -0.239 1.714 -0.385 RESID 149 (M): -2.224 0.097 -3.032 -1.859 0.223 0.022 RESID 150 (S): -2.465 0.355 -1.371 -0.681 0.677 -0.293 RESID 151 (H): 2.101 0.600 -0.614 3.735 2.699 0.933 RESID 152 (K): -5.365 -0.168 0.420 0.142 1.557 0.424 RESID 153 (E): -1.485 -0.138 1.187 1.131 -0.628 -0.519 RESID 154 (L): -1.225 -0.271 0.239 -0.918 -1.402 0.473 RESID 155 (L): 3.630 -0.718 1.379 0.216 0.326 0.576 RESID 156 (N): -0.694 -0.039 0.815 0.156 0.022 0.018 RESID 157 (K): 0.898 0.026 1.431 0.472 0.985 -0.105 RESID 158 (L): 0.667 -0.062 1.319 0.735 -0.223 0.790 RESID 159 (G): 2.341 ----- 1.291 1.394 ----- 0.775 RESID 160 (E): -1.463 0.023 -1.101 -1.141 0.283 0.159 RESID 161 (K): -0.776 -0.035 -0.036 0.041 1.428 0.006 RESID 162 (Y): -5.354 0.485 0.225 -0.066 0.710 0.758 RESID 163 (G): 3.648 ----- -0.179 1.062 ----- 0.743 RESID 164 (D): 0.353 0.317 1.447 -0.816 1.922 0.426 DATA CS_STAT_INFO N RMS: 3.445 ppm Count: 160 Average Difference: 0.723 +/- 3.379 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 174 Average Difference: 0.021 +/- 0.389 ppm DATA CS_STAT_INFO C RMS: 1.358 ppm Count: 159 Average Difference: 0.033 +/- 1.362 ppm DATA CS_STAT_INFO CA RMS: 1.385 ppm Count: 163 Average Difference: -0.218 +/- 1.372 ppm DATA CS_STAT_INFO CB RMS: 1.529 ppm Count: 150 Average Difference: -0.299 +/- 1.505 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 160 Average Difference: -0.190 +/- 0.555 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.100 115.100 119.617 -4.517 RESID 2 (S): HA 4.820 4.820 4.489 0.331 RESID 2 (S): CA 62.300 62.300 59.808 2.492 RESID 2 (S): CB 67.300 67.300 64.309 2.991 RESID 2 (S): H 8.350 8.350 8.669 -0.319 RESID 3 (S): HA 3.860 3.860 4.650 -0.790 RESID 3 (S): CA 55.800 55.800 57.948 -2.148 RESID 3 (S): CB 61.300 61.300 63.758 -2.458 RESID 4 (G): N 110.700 110.700 111.420 -0.720 RESID 4 (G): C 173.400 173.400 174.247 -0.847 RESID 4 (G): CA 45.100 45.100 45.315 -0.215 RESID 4 (G): H 8.320 8.320 8.297 0.023 RESID 5 (V): N 119.400 119.400 120.142 -0.742 RESID 5 (V): HA 4.200 4.200 3.951 0.249 RESID 5 (V): C 175.300 175.300 176.621 -1.321 RESID 5 (V): CA 61.700 61.700 63.665 -1.965 RESID 5 (V): CB 33.100 33.100 31.598 1.502 RESID 5 (V): H 7.810 7.810 7.769 0.041 RESID 6 (M): N 124.000 124.000 128.739 -4.739 RESID 6 (M): HA 4.650 4.650 4.560 0.090 RESID 6 (M): C 174.800 174.800 175.509 -0.709 RESID 6 (M): CA 54.200 54.200 55.129 -0.929 RESID 6 (M): CB 36.000 36.000 32.757 3.244 RESID 6 (M): H 8.180 8.180 8.605 -0.425 RESID 7 (V): N 122.400 122.400 119.750 2.650 RESID 7 (V): HA 4.090 4.090 4.317 -0.227 RESID 7 (V): C 175.500 175.500 174.880 0.620 RESID 7 (V): CA 62.300 62.300 60.731 1.569 RESID 7 (V): CB 32.500 32.500 32.316 0.184 RESID 7 (V): H 8.790 8.790 8.364 0.426 RESID 8 (D): N 131.400 131.400 129.009 2.391 RESID 8 (D): HA 4.710 4.710 4.797 -0.087 RESID 8 (D): C 175.800 175.800 177.064 -1.264 RESID 8 (D): CA 53.900 53.900 52.189 1.711 RESID 8 (D): CB 44.800 44.800 42.662 2.138 RESID 8 (D): H 8.800 8.800 8.542 0.258 RESID 9 (P): HA 4.480 4.480 4.309 0.171 RESID 9 (P): CA 63.000 63.000 64.020 -1.020 RESID 10 (D): N 116.700 116.700 119.729 -3.029 RESID 10 (D): HA 4.780 4.780 4.496 0.284 RESID 10 (D): C 179.100 179.100 178.243 0.857 RESID 10 (D): CA 56.200 56.200 55.911 0.289 RESID 10 (D): CB 40.700 40.700 40.732 -0.032 RESID 10 (D): H 9.060 9.060 7.867 1.193 RESID 11 (V): N 122.600 122.600 120.208 2.392 RESID 11 (V): HA 3.630 3.630 3.679 -0.049 RESID 11 (V): C 176.900 176.900 178.044 -1.144 RESID 11 (V): CA 67.400 67.400 66.273 1.127 RESID 11 (V): CB 31.100 31.100 31.638 -0.538 RESID 11 (V): H 8.510 8.510 7.663 0.847 RESID 12 (Q): N 117.400 117.400 118.084 -0.684 RESID 12 (Q): HA 4.030 4.030 4.196 -0.166 RESID 12 (Q): C 178.800 178.800 178.800 0.000 RESID 12 (Q): CA 59.800 59.800 58.746 1.054 RESID 12 (Q): CB 29.000 29.000 28.849 0.151 RESID 12 (Q): H 7.740 7.740 7.657 0.083 RESID 13 (T): N 113.600 113.600 115.950 -2.350 RESID 13 (T): HA 4.020 4.020 3.937 0.083 RESID 13 (T): C 177.600 177.600 176.736 0.864 RESID 13 (T): CA 66.100 66.100 66.686 -0.586 RESID 13 (T): CB 68.400 68.400 68.385 0.015 RESID 13 (T): H 7.910 7.910 7.735 0.175 RESID 14 (S): N 118.100 118.100 118.072 0.028 RESID 14 (S): HA 4.330 4.330 3.967 0.363 RESID 14 (S): C 175.900 175.900 176.192 -0.292 RESID 14 (S): CA 63.400 63.400 61.817 1.583 RESID 14 (S): CB 62.300 62.300 62.609 -0.309 RESID 14 (S): H 8.630 8.630 8.231 0.399 RESID 15 (F): N 122.400 122.400 121.113 1.287 RESID 15 (F): HA 4.260 4.260 4.683 -0.423 RESID 15 (F): C 178.900 178.900 177.868 1.032 RESID 15 (F): CA 62.200 62.200 60.516 1.684 RESID 15 (F): CB 40.000 40.000 38.341 1.659 RESID 15 (F): H 8.280 8.280 7.576 0.704 RESID 16 (Q): N 121.400 121.400 119.791 1.609 RESID 16 (Q): HA 3.970 3.970 4.087 -0.117 RESID 16 (Q): C 177.600 177.600 178.414 -0.814 RESID 16 (Q): CA 59.400 59.400 59.068 0.332 RESID 16 (Q): CB 28.100 28.100 28.091 0.009 RESID 16 (Q): H 8.600 8.600 7.856 0.744 RESID 17 (K): N 117.000 117.000 117.596 -0.596 RESID 17 (K): HA 4.180 4.180 4.432 -0.252 RESID 17 (K): C 175.200 175.200 178.900 -3.700 RESID 17 (K): CA 58.800 58.800 58.413 0.387 RESID 17 (K): CB 33.300 33.300 31.861 1.439 RESID 17 (K): H 7.440 7.440 7.392 0.048 RESID 18 (L): N 118.900 118.900 123.404 -4.504 RESID 18 (L): HA 4.440 4.440 4.385 0.055 RESID 18 (L): C 173.600 173.600 178.472 -4.872 RESID 18 (L): CA 57.200 57.200 57.722 -0.522 RESID 18 (L): CB 44.200 44.200 42.574 1.626 RESID 18 (L): H 7.510 7.510 7.620 -0.110 RESID 19 (S): N 110.200 110.200 112.381 -2.181 RESID 19 (S): HA 3.980 3.980 4.354 -0.374 RESID 19 (S): C 174.400 174.400 176.082 -1.682 RESID 19 (S): CA 59.500 59.500 60.995 -1.495 RESID 19 (S): CB 65.200 65.200 63.477 1.723 RESID 19 (S): H 7.860 7.860 8.342 -0.482 RESID 20 (E): N 120.500 120.500 118.339 2.161 RESID 20 (E): HA 4.530 4.530 4.420 0.110 RESID 20 (E): C 176.100 176.100 177.469 -1.369 RESID 20 (E): CA 55.400 55.400 56.732 -1.332 RESID 20 (E): CB 31.700 31.700 30.530 1.169 RESID 20 (E): H 7.990 7.990 7.603 0.387 RESID 21 (G): N 107.000 107.000 109.402 -2.402 RESID 21 (G): C 175.400 175.400 174.065 1.335 RESID 21 (G): CA 46.800 46.800 44.597 2.203 RESID 21 (G): H 8.480 8.480 8.081 0.399 RESID 22 (R): N 124.100 124.100 124.025 0.075 RESID 22 (R): HA 4.130 4.130 4.484 -0.354 RESID 22 (R): C 175.900 175.900 177.863 -1.963 RESID 22 (R): CA 56.900 56.900 56.737 0.163 RESID 22 (R): CB 29.900 29.900 30.014 -0.114 RESID 22 (R): H 8.680 8.680 8.811 -0.131 RESID 23 (K): N 117.800 117.800 117.744 0.056 RESID 23 (K): HA 3.950 3.950 4.265 -0.315 RESID 23 (K): C 176.200 176.200 177.389 -1.189 RESID 23 (K): CA 57.200 57.200 57.816 -0.616 RESID 23 (K): CB 29.900 29.900 32.254 -2.354 RESID 23 (K): H 8.130 8.130 8.283 -0.153 RESID 24 (E): N 117.900 117.900 117.382 0.518 RESID 24 (E): HA 3.910 3.910 4.219 -0.309 RESID 24 (E): C 177.500 177.500 176.864 0.636 RESID 24 (E): CA 58.500 58.500 57.197 1.303 RESID 24 (E): CB 30.900 30.900 30.364 0.535 RESID 24 (E): H 8.170 8.170 7.799 0.371 RESID 25 (Y): N 113.100 113.100 121.922 -8.822 RESID 25 (Y): HA 4.530 4.530 4.589 -0.059 RESID 25 (Y): C 173.600 173.600 173.765 -0.165 RESID 25 (Y): CA 55.300 55.300 56.834 -1.534 RESID 25 (Y): CB 40.200 40.200 40.312 -0.112 RESID 25 (Y): H 6.950 6.950 7.466 -0.516 RESID 26 (R): N 120.500 120.500 127.017 -6.517 RESID 26 (R): HA 4.660 4.660 3.712 0.948 RESID 26 (R): C 174.600 174.600 174.486 0.114 RESID 26 (R): CA 54.000 54.000 54.811 -0.811 RESID 26 (R): CB 31.500 31.500 30.407 1.093 RESID 26 (R): H 9.450 9.450 7.975 1.475 RESID 27 (Y): N 109.700 109.700 118.889 -9.189 RESID 27 (Y): HA 4.930 4.930 4.584 0.346 RESID 27 (Y): C 172.700 172.700 175.095 -2.395 RESID 27 (Y): CA 56.200 56.200 57.698 -1.498 RESID 27 (Y): CB 40.800 40.800 39.038 1.762 RESID 27 (Y): H 7.450 7.450 7.813 -0.363 RESID 28 (I): N 117.400 117.400 121.077 -3.677 RESID 28 (I): HA 4.780 4.780 4.441 0.339 RESID 28 (I): C 174.400 174.400 175.367 -0.967 RESID 28 (I): CA 60.200 60.200 59.289 0.911 RESID 28 (I): CB 43.300 43.300 40.667 2.633 RESID 28 (I): H 8.750 8.750 8.727 0.023 RESID 29 (I): N 125.100 125.100 119.020 6.080 RESID 29 (I): HA 4.670 4.670 5.064 -0.394 RESID 29 (I): C 174.600 174.600 174.126 0.474 RESID 29 (I): CA 60.800 60.800 59.763 1.037 RESID 29 (I): CB 40.500 40.500 40.540 -0.040 RESID 29 (I): H 9.180 9.180 8.311 0.869 RESID 30 (F): N 126.100 126.100 123.280 2.820 RESID 30 (F): HA 5.760 5.760 5.972 -0.212 RESID 30 (F): C 174.100 174.100 175.228 -1.128 RESID 30 (F): CA 55.900 55.900 56.477 -0.577 RESID 30 (F): CB 42.300 42.300 42.729 -0.429 RESID 30 (F): H 9.650 9.650 9.041 0.609 RESID 31 (K): N 118.900 118.900 119.477 -0.577 RESID 31 (K): HA 5.320 5.320 5.305 0.015 RESID 31 (K): C 173.000 173.000 174.504 -1.504 RESID 31 (K): CA 53.800 53.800 54.409 -0.609 RESID 31 (K): CB 38.100 38.100 36.438 1.662 RESID 31 (K): H 8.990 8.990 9.070 -0.080 RESID 32 (I): N 120.500 120.500 121.361 -0.861 RESID 32 (I): HA 4.780 4.780 4.948 -0.168 RESID 32 (I): C 175.200 175.200 173.756 1.444 RESID 32 (I): CA 60.700 60.700 59.576 1.124 RESID 32 (I): CB 41.300 41.300 41.140 0.160 RESID 32 (I): H 8.420 8.420 8.320 0.100 RESID 33 (D): N 130.100 130.100 129.050 1.050 RESID 33 (D): HA 4.880 4.880 4.735 0.145 RESID 33 (D): C 175.300 175.300 176.192 -0.892 RESID 33 (D): CA 53.500 53.500 53.676 -0.176 RESID 33 (D): CB 44.500 44.500 43.891 0.610 RESID 33 (D): H 9.270 9.270 8.160 1.110 RESID 34 (E): N 123.600 123.600 123.812 -0.212 RESID 34 (E): HA 3.730 3.730 4.129 -0.399 RESID 34 (E): C 175.000 175.000 177.589 -2.589 RESID 34 (E): CA 58.200 58.200 58.764 -0.564 RESID 34 (E): CB 27.500 27.500 29.852 -2.352 RESID 34 (E): H 9.040 9.040 8.866 0.174 RESID 35 (N): N 114.200 114.200 117.100 -2.900 RESID 35 (N): HA 4.380 4.380 4.632 -0.252 RESID 35 (N): C 173.500 173.500 174.894 -1.394 RESID 35 (N): CA 53.700 53.700 54.812 -1.112 RESID 35 (N): CB 38.500 38.500 39.686 -1.186 RESID 35 (N): H 8.570 8.570 8.757 -0.187 RESID 36 (K): N 118.400 118.400 119.566 -1.166 RESID 36 (K): HA 5.340 5.340 4.523 0.817 RESID 36 (K): C 174.900 174.900 175.543 -0.643 RESID 36 (K): CA 54.500 54.500 54.351 0.149 RESID 36 (K): CB 36.100 36.100 34.033 2.067 RESID 36 (K): H 7.750 7.750 7.553 0.197 RESID 37 (V): N 122.900 122.900 122.163 0.737 RESID 37 (V): HA 4.550 4.550 4.343 0.207 RESID 37 (V): C 174.600 174.600 174.121 0.479 RESID 37 (V): CA 62.000 62.000 61.304 0.696 RESID 37 (V): CB 32.300 32.300 29.712 2.587 RESID 37 (V): H 8.790 8.790 8.812 -0.022 RESID 38 (I): N 119.600 119.600 124.622 -5.022 RESID 38 (I): HA 4.880 4.880 5.062 -0.182 RESID 38 (I): C 176.200 176.200 175.835 0.365 RESID 38 (I): CA 59.300 59.300 59.577 -0.277 RESID 38 (I): CB 42.800 42.800 42.593 0.207 RESID 38 (I): H 9.230 9.230 7.923 1.307 RESID 39 (V): N 121.300 121.300 127.268 -5.968 RESID 39 (V): HA 3.850 3.850 4.464 -0.614 RESID 39 (V): C 175.300 175.300 175.598 -0.298 RESID 39 (V): CA 63.900 63.900 62.886 1.014 RESID 39 (V): CB 32.100 32.100 31.312 0.788 RESID 39 (V): H 9.070 9.070 8.555 0.515 RESID 40 (E): N 131.200 131.200 128.769 2.431 RESID 40 (E): HA 4.270 4.270 4.712 -0.442 RESID 40 (E): C 176.000 176.000 174.855 1.145 RESID 40 (E): CA 57.200 57.200 54.749 2.451 RESID 40 (E): CB 32.300 32.300 32.781 -0.480 RESID 40 (E): H 9.230 9.230 8.346 0.884 RESID 41 (A): N 118.100 118.100 124.166 -6.066 RESID 41 (A): HA 4.440 4.440 4.076 0.364 RESID 41 (A): C 173.300 173.300 176.022 -2.722 RESID 41 (A): CA 52.000 52.000 50.887 1.113 RESID 41 (A): CB 21.800 21.800 19.148 2.652 RESID 41 (A): H 7.670 7.670 8.384 -0.714 RESID 42 (A): N 127.600 127.600 127.703 -0.103 RESID 42 (A): HA 4.520 4.520 4.863 -0.343 RESID 42 (A): C 174.900 174.900 175.339 -0.439 RESID 42 (A): CA 51.700 51.700 50.129 1.571 RESID 42 (A): CB 19.100 19.100 22.201 -3.101 RESID 42 (A): H 8.480 8.480 8.912 -0.432 RESID 43 (V): N 124.900 124.900 117.345 7.555 RESID 43 (V): HA 4.350 4.350 4.299 0.051 RESID 43 (V): C 176.100 176.100 175.719 0.381 RESID 43 (V): CA 62.100 62.100 60.899 1.201 RESID 43 (V): CB 34.300 34.300 32.938 1.362 RESID 43 (V): H 7.820 7.820 8.225 -0.405 RESID 44 (T): N 119.400 119.400 113.483 5.917 RESID 44 (T): HA 4.800 4.800 4.373 0.427 RESID 44 (T): C 174.300 174.300 175.539 -1.239 RESID 44 (T): CA 60.300 60.300 61.370 -1.070 RESID 44 (T): CB 71.200 71.200 70.205 0.995 RESID 44 (T): H 8.670 8.670 8.098 0.572 RESID 45 (Q): N 119.800 119.800 121.960 -2.160 RESID 45 (Q): HA 4.010 4.010 4.182 -0.172 RESID 45 (Q): C 179.600 179.600 177.378 2.222 RESID 45 (Q): CA 59.000 59.000 59.119 -0.119 RESID 45 (Q): CB 27.600 27.600 28.391 -0.791 RESID 45 (Q): H 8.660 8.660 9.012 -0.352 RESID 46 (D): N 117.300 117.300 119.469 -2.169 RESID 46 (D): HA 4.390 4.390 4.236 0.154 RESID 46 (D): C 178.900 178.900 177.454 1.446 RESID 46 (D): CA 57.100 57.100 56.769 0.331 RESID 46 (D): CB 40.800 40.800 39.807 0.993 RESID 46 (D): H 8.430 8.430 8.697 -0.267 RESID 47 (Q): N 118.900 118.900 117.832 1.068 RESID 47 (Q): HA 4.030 4.030 4.317 -0.287 RESID 47 (Q): C 178.000 178.000 177.599 0.401 RESID 47 (Q): CA 57.800 57.800 57.690 0.110 RESID 47 (Q): CB 29.100 29.100 28.095 1.005 RESID 47 (Q): H 7.830 7.830 7.572 0.258 RESID 48 (L): N 118.100 118.100 118.529 -0.429 RESID 48 (L): HA 4.180 4.180 4.217 -0.037 RESID 48 (L): C 177.600 177.600 178.108 -0.508 RESID 48 (L): CA 56.300 56.300 55.893 0.407 RESID 48 (L): CB 43.100 43.100 42.143 0.957 RESID 48 (L): H 7.560 7.560 7.808 -0.248 RESID 49 (G): N 105.600 105.600 105.941 -0.341 RESID 49 (G): C 174.700 174.700 174.307 0.393 RESID 49 (G): CA 47.000 47.000 45.448 1.552 RESID 49 (G): H 7.570 7.570 7.783 -0.213 RESID 50 (I): N 117.700 117.700 120.565 -2.865 RESID 50 (I): HA 4.340 4.340 4.468 -0.128 RESID 50 (I): C 176.500 176.500 175.706 0.794 RESID 50 (I): CA 59.900 59.900 59.305 0.595 RESID 50 (I): CB 38.900 38.900 40.450 -1.550 RESID 50 (I): H 7.940 7.940 8.123 -0.183 RESID 51 (T): N 117.500 117.500 115.884 1.616 RESID 51 (T): HA 4.420 4.420 4.227 0.193 RESID 51 (T): C 174.900 174.900 175.155 -0.255 RESID 51 (T): CA 61.700 61.700 64.748 -3.048 RESID 51 (T): CB 69.900 69.900 69.462 0.438 RESID 51 (T): H 8.480 8.480 8.684 -0.204 RESID 52 (G): N 111.200 111.200 108.965 2.235 RESID 52 (G): C 172.700 172.700 172.667 0.033 RESID 52 (G): CA 44.600 44.600 44.882 -0.282 RESID 52 (G): H 8.080 8.080 7.914 0.166 RESID 53 (D): N 120.800 120.800 124.429 -3.629 RESID 53 (D): HA 4.660 4.660 4.983 -0.323 RESID 53 (D): C 177.800 177.800 175.428 2.372 RESID 53 (D): CA 53.900 53.900 54.120 -0.220 RESID 53 (D): CB 42.700 42.700 40.415 2.285 RESID 53 (D): H 8.490 8.490 8.479 0.011 RESID 54 (D): N 124.100 124.100 124.753 -0.653 RESID 54 (D): HA 4.630 4.630 4.750 -0.120 RESID 54 (D): C 177.100 177.100 177.066 0.034 RESID 54 (D): CA 56.600 56.600 55.474 1.126 RESID 54 (D): CB 42.800 42.800 43.100 -0.300 RESID 54 (D): H 8.500 8.500 8.739 -0.239 RESID 55 (Y): N 114.900 114.900 119.324 -4.424 RESID 55 (Y): HA 4.560 4.560 4.322 0.238 RESID 55 (Y): C 178.900 178.900 176.686 2.214 RESID 55 (Y): CA 62.400 62.400 60.304 2.096 RESID 55 (Y): CB 37.300 37.300 37.504 -0.204 RESID 55 (Y): H 8.350 8.350 7.946 0.404 RESID 56 (D): N 119.600 119.600 119.383 0.217 RESID 56 (D): HA 4.560 4.560 4.170 0.390 RESID 56 (D): C 177.300 177.300 177.695 -0.395 RESID 56 (D): CA 57.200 57.200 57.658 -0.458 RESID 56 (D): CB 40.600 40.600 40.709 -0.109 RESID 56 (D): H 8.320 8.320 7.244 1.076 RESID 57 (D): N 116.600 116.600 116.896 -0.296 RESID 57 (D): HA 4.940 4.940 4.482 0.458 RESID 57 (D): C 178.100 178.100 177.564 0.536 RESID 57 (D): CA 52.400 52.400 56.421 -4.021 RESID 57 (D): CB 41.100 41.100 41.215 -0.115 RESID 57 (D): H 7.740 7.740 7.998 -0.258 RESID 58 (S): N 117.600 117.600 113.054 4.546 RESID 58 (S): HA 4.800 4.800 4.569 0.231 RESID 58 (S): C 174.600 174.600 175.973 -1.373 RESID 58 (S): CA 60.200 60.200 59.068 1.132 RESID 58 (S): CB 63.000 63.000 64.485 -1.485 RESID 58 (S): H 8.130 8.130 7.779 0.351 RESID 59 (S): N 105.400 105.400 114.688 -9.288 RESID 59 (S): HA 4.580 4.580 4.166 0.414 RESID 59 (S): C 173.200 173.200 174.832 -1.632 RESID 59 (S): CA 60.500 60.500 61.579 -1.079 RESID 59 (S): CB 66.100 66.100 61.435 4.665 RESID 59 (S): H 9.010 9.010 8.704 0.306 RESID 60 (K): N 123.100 123.100 121.242 1.858 RESID 60 (K): HA 4.080 4.080 4.253 -0.173 RESID 60 (K): C 176.500 176.500 178.190 -1.690 RESID 60 (K): CA 61.000 61.000 57.915 3.085 RESID 60 (K): CB 32.800 32.800 32.785 0.015 RESID 60 (K): H 7.450 7.450 7.993 -0.543 RESID 61 (A): N 120.700 120.700 121.507 -0.807 RESID 61 (A): HA 4.130 4.130 4.552 -0.422 RESID 61 (A): C 181.800 181.800 178.890 2.910 RESID 61 (A): CA 55.500 55.500 54.959 0.541 RESID 61 (A): CB 17.900 17.900 18.267 -0.367 RESID 61 (A): H 8.800 8.800 7.859 0.941 RESID 62 (A): N 119.900 119.900 121.259 -1.359 RESID 62 (A): HA 4.040 4.040 4.150 -0.110 RESID 62 (A): C 178.600 178.600 179.214 -0.614 RESID 62 (A): CA 55.400 55.400 54.501 0.899 RESID 62 (A): CB 19.700 19.700 18.497 1.203 RESID 62 (A): H 8.760 8.760 8.382 0.378 RESID 63 (F): N 120.400 120.400 118.500 1.900 RESID 63 (F): HA 3.660 3.660 4.412 -0.752 RESID 63 (F): C 177.300 177.300 176.638 0.662 RESID 63 (F): CA 62.200 62.200 61.034 1.166 RESID 63 (F): CB 39.600 39.600 39.991 -0.391 RESID 63 (F): H 9.380 9.380 8.566 0.814 RESID 64 (D): N 119.700 119.700 120.191 -0.491 RESID 64 (D): HA 4.410 4.410 4.199 0.211 RESID 64 (D): C 180.200 180.200 178.527 1.673 RESID 64 (D): CA 57.700 57.700 57.957 -0.257 RESID 64 (D): CB 39.600 39.600 40.622 -1.022 RESID 64 (D): H 9.180 9.180 7.974 1.206 RESID 65 (K): N 119.800 119.800 118.379 1.421 RESID 65 (K): HA 4.080 4.080 4.169 -0.089 RESID 65 (K): C 179.100 179.100 178.273 0.827 RESID 65 (K): CA 59.600 59.600 58.198 1.402 RESID 65 (K): CB 32.500 32.500 31.830 0.670 RESID 65 (K): H 7.420 7.420 8.009 -0.589 RESID 66 (F): N 123.400 123.400 121.626 1.774 RESID 66 (F): HA 4.340 4.340 4.197 0.143 RESID 66 (F): C 175.900 175.900 177.064 -1.164 RESID 66 (F): CA 59.900 59.900 61.091 -1.191 RESID 66 (F): CB 38.300 38.300 39.306 -1.006 RESID 66 (F): H 8.000 8.000 7.519 0.481 RESID 67 (V): N 120.200 120.200 117.393 2.807 RESID 67 (V): HA 2.600 2.600 3.515 -0.915 RESID 67 (V): C 177.700 177.700 176.853 0.847 RESID 67 (V): CA 67.100 67.100 64.134 2.966 RESID 67 (V): CB 31.700 31.700 31.730 -0.030 RESID 67 (V): H 8.500 8.500 8.033 0.467 RESID 68 (E): N 118.300 118.300 119.458 -1.158 RESID 68 (E): HA 3.800 3.800 3.942 -0.142 RESID 68 (E): C 178.800 178.800 178.679 0.121 RESID 68 (E): CA 59.500 59.500 58.940 0.560 RESID 68 (E): CB 29.400 29.400 29.277 0.123 RESID 68 (E): H 7.510 7.510 7.415 0.095 RESID 69 (D): N 121.400 121.400 118.783 2.617 RESID 69 (D): HA 4.360 4.360 4.438 -0.078 RESID 69 (D): C 178.100 178.100 178.229 -0.129 RESID 69 (D): CA 56.500 56.500 56.128 0.372 RESID 69 (D): CB 40.900 40.900 40.444 0.456 RESID 69 (D): H 7.750 7.750 7.640 0.110 RESID 70 (V): N 117.600 117.600 119.034 -1.434 RESID 70 (V): HA 3.050 3.050 3.454 -0.404 RESID 70 (V): C 179.900 179.900 177.791 2.109 RESID 70 (V): CA 67.500 67.500 65.289 2.211 RESID 70 (V): CB 32.400 32.400 31.278 1.122 RESID 70 (V): H 8.230 8.230 7.038 1.192 RESID 71 (K): N 120.900 120.900 120.225 0.675 RESID 71 (K): HA 3.450 3.450 3.971 -0.521 RESID 71 (K): C 177.700 177.700 178.357 -0.657 RESID 71 (K): CA 61.900 61.900 59.016 2.884 RESID 71 (K): CB 32.400 32.400 31.426 0.974 RESID 71 (K): H 8.900 8.900 7.511 1.389 RESID 72 (S): N 114.200 114.200 116.650 -2.450 RESID 72 (S): HA 4.340 4.340 4.179 0.161 RESID 72 (S): C 178.300 178.300 176.538 1.762 RESID 72 (S): CA 61.500 61.500 60.983 0.517 RESID 72 (S): CB 63.000 63.000 62.926 0.074 RESID 72 (S): H 8.000 8.000 8.424 -0.424 RESID 73 (R): N 119.700 119.700 119.645 0.055 RESID 73 (R): HA 4.160 4.160 4.023 0.137 RESID 73 (R): C 177.000 177.000 176.555 0.445 RESID 73 (R): CA 58.700 58.700 59.063 -0.363 RESID 73 (R): CB 30.300 30.300 30.599 -0.299 RESID 73 (R): H 8.430 8.430 7.651 0.779 RESID 74 (T): N 103.500 103.500 105.203 -1.703 RESID 74 (T): HA 4.210 4.210 4.823 -0.613 RESID 74 (T): C 173.500 173.500 173.858 -0.358 RESID 74 (T): CA 60.300 60.300 60.349 -0.049 RESID 74 (T): CB 70.100 70.100 69.088 1.012 RESID 74 (T): H 7.400 7.400 7.582 -0.182 RESID 75 (D): N 121.300 121.300 123.378 -2.078 RESID 75 (D): HA 4.280 4.280 4.406 -0.126 RESID 75 (D): C 176.500 176.500 177.144 -0.644 RESID 75 (D): CA 55.300 55.300 56.486 -1.185 RESID 75 (D): CB 38.400 38.400 41.533 -3.133 RESID 75 (D): H 7.900 7.900 7.722 0.178 RESID 76 (N): N 116.400 116.400 116.646 -0.246 RESID 76 (N): HA 4.000 4.000 4.610 -0.610 RESID 76 (N): C 173.600 173.600 175.661 -2.061 RESID 76 (N): CA 54.000 54.000 54.812 -0.812 RESID 76 (N): CB 36.600 36.600 39.583 -2.983 RESID 76 (N): H 9.070 9.070 8.414 0.656 RESID 77 (L): N 112.300 112.300 113.985 -1.685 RESID 77 (L): HA 3.670 3.670 4.837 -1.167 RESID 77 (L): C 175.200 175.200 174.908 0.292 RESID 77 (L): CA 55.900 55.900 53.790 2.110 RESID 77 (L): CB 37.900 37.900 43.112 -5.212 RESID 77 (L): H 7.840 7.840 7.546 0.294 RESID 78 (T): N 106.000 106.000 116.974 -10.974 RESID 78 (T): HA 4.220 4.220 4.807 -0.587 RESID 78 (T): C 172.200 172.200 174.099 -1.899 RESID 78 (T): CA 60.600 60.600 62.730 -2.130 RESID 78 (T): CB 69.300 69.300 67.934 1.366 RESID 78 (T): H 8.240 8.240 8.282 -0.042 RESID 79 (D): N 118.600 118.600 123.995 -5.395 RESID 79 (D): HA 4.730 4.730 4.777 -0.047 RESID 79 (D): C 173.000 173.000 175.022 -2.022 RESID 79 (D): CA 51.500 51.500 52.169 -0.669 RESID 79 (D): CB 44.300 44.300 43.397 0.903 RESID 79 (D): H 7.490 7.490 7.836 -0.346 RESID 80 (C): N 115.900 115.900 118.753 -2.853 RESID 80 (C): HA 4.470 4.470 4.474 -0.005 RESID 80 (C): C 174.000 174.000 174.161 -0.161 RESID 80 (C): CA 56.300 56.300 58.620 -2.320 RESID 80 (C): CB 29.500 29.500 27.023 2.477 RESID 80 (C): H 8.480 8.480 8.214 0.266 RESID 81 (R): N 115.600 115.600 123.604 -8.004 RESID 81 (R): HA 4.680 4.680 4.874 -0.194 RESID 81 (R): C 175.500 175.500 174.268 1.232 RESID 81 (R): CA 54.200 54.200 54.276 -0.076 RESID 81 (R): CB 39.000 39.000 34.245 4.755 RESID 81 (R): H 8.380 8.380 8.590 -0.210 RESID 82 (Y): N 114.200 114.200 121.751 -7.551 RESID 82 (Y): HA 5.780 5.780 5.043 0.737 RESID 82 (Y): C 175.200 175.200 174.496 0.704 RESID 82 (Y): CA 55.200 55.200 56.239 -1.039 RESID 82 (Y): CB 42.200 42.200 41.610 0.590 RESID 82 (Y): H 8.170 8.170 9.339 -1.169 RESID 83 (A): N 121.300 121.300 125.162 -3.862 RESID 83 (A): HA 5.730 5.730 4.849 0.880 RESID 83 (A): C 175.900 175.900 174.810 1.090 RESID 83 (A): CA 52.000 52.000 50.879 1.121 RESID 83 (A): CB 24.300 24.300 21.261 3.039 RESID 83 (A): H 8.780 8.780 8.424 0.356 RESID 84 (V): N 111.700 111.700 124.285 -12.585 RESID 84 (V): HA 6.180 6.180 4.940 1.240 RESID 84 (V): C 176.900 176.900 174.771 2.129 RESID 84 (V): CA 58.800 58.800 61.578 -2.778 RESID 84 (V): CB 35.600 35.600 34.181 1.419 RESID 84 (V): H 9.150 9.150 8.563 0.587 RESID 85 (F): N 121.600 121.600 120.910 0.690 RESID 85 (F): HA 4.710 4.710 4.860 -0.150 RESID 85 (F): C 176.500 176.500 172.745 3.755 RESID 85 (F): CA 57.200 57.200 56.407 0.793 RESID 85 (F): CB 43.900 43.900 40.690 3.210 RESID 85 (F): H 8.780 8.780 7.733 1.047 RESID 86 (D): N 126.700 126.700 120.484 6.216 RESID 86 (D): HA 4.830 4.830 4.739 0.091 RESID 86 (D): C 171.800 171.800 174.682 -2.882 RESID 86 (D): CA 54.300 54.300 55.194 -0.894 RESID 86 (D): CB 40.300 40.300 42.093 -1.794 RESID 86 (D): H 7.490 7.490 8.382 -0.892 RESID 87 (F): N 135.000 135.000 123.471 11.529 RESID 87 (F): HA 3.980 3.980 4.349 -0.369 RESID 87 (F): C 173.600 173.600 174.218 -0.618 RESID 87 (F): CA 59.700 59.700 56.333 3.367 RESID 87 (F): CB 42.900 42.900 42.324 0.576 RESID 87 (F): H 9.600 9.600 9.008 0.592 RESID 88 (K): N 127.700 127.700 128.356 -0.656 RESID 88 (K): HA 5.260 5.260 5.154 0.106 RESID 88 (K): C 176.200 176.200 174.990 1.210 RESID 88 (K): CA 55.500 55.500 55.574 -0.074 RESID 88 (K): CB 33.100 33.100 34.172 -1.072 RESID 88 (K): H 7.550 7.550 8.139 -0.589 RESID 89 (F): N 119.700 119.700 118.381 1.319 RESID 89 (F): HA 5.290 5.290 4.875 0.415 RESID 89 (F): C 172.100 172.100 173.006 -0.906 RESID 89 (F): CA 56.300 56.300 56.266 0.034 RESID 89 (F): CB 40.200 40.200 40.499 -0.299 RESID 89 (F): H 9.600 9.600 8.255 1.345 RESID 90 (T): N 111.800 111.800 111.146 0.654 RESID 90 (T): HA 5.170 5.170 4.678 0.492 RESID 90 (T): C 174.100 174.100 174.198 -0.098 RESID 90 (T): CA 60.500 60.500 60.936 -0.436 RESID 90 (T): CB 71.200 71.200 70.907 0.293 RESID 90 (T): H 8.170 8.170 8.330 -0.160 RESID 91 (C): N 121.300 121.300 126.899 -5.599 RESID 91 (C): HA 4.880 4.880 4.814 0.066 RESID 91 (C): C 173.600 173.600 174.562 -0.962 RESID 91 (C): CA 57.200 57.200 57.130 0.070 RESID 91 (C): CB 30.300 30.300 26.979 3.321 RESID 91 (C): H 8.810 8.810 9.135 -0.325 RESID 92 (S): N 120.800 120.800 120.377 0.423 RESID 92 (S): HA 4.180 4.180 4.598 -0.418 RESID 92 (S): C 173.600 173.600 174.107 -0.507 RESID 92 (S): CA 58.300 58.300 58.421 -0.121 RESID 92 (S): CB 64.000 64.000 64.020 -0.020 RESID 92 (S): H 8.960 8.960 8.718 0.242 RESID 93 (R): N 123.600 123.600 123.557 0.043 RESID 93 (R): HA 4.710 4.710 4.429 0.281 RESID 93 (R): C 176.300 176.300 175.151 1.149 RESID 93 (R): CA 54.800 54.800 56.068 -1.268 RESID 93 (R): CB 32.800 32.800 28.791 4.009 RESID 93 (R): H 8.140 8.140 8.584 -0.444 RESID 94 (V): N 124.700 124.700 126.802 -2.102 RESID 94 (V): HA 3.850 3.850 4.236 -0.386 RESID 94 (V): C 177.400 177.400 176.213 1.187 RESID 94 (V): CA 64.300 64.300 62.506 1.794 RESID 94 (V): CB 31.900 31.900 33.532 -1.632 RESID 94 (V): H 8.880 8.880 8.072 0.808 RESID 95 (G): N 115.100 115.100 118.378 -3.278 RESID 95 (G): C 174.100 174.100 173.360 0.740 RESID 95 (G): CA 45.800 45.800 45.846 -0.046 RESID 95 (G): H 8.900 8.900 8.808 0.092 RESID 96 (A): N 123.000 123.000 124.657 -1.657 RESID 96 (A): HA 4.520 4.520 4.566 -0.046 RESID 96 (A): C 177.500 177.500 175.886 1.614 RESID 96 (A): CA 52.100 52.100 51.111 0.989 RESID 96 (A): CB 20.300 20.300 20.868 -0.568 RESID 96 (A): H 8.070 8.070 7.827 0.243 RESID 97 (G): N 107.800 107.800 104.113 3.687 RESID 97 (G): C 174.000 174.000 173.740 0.260 RESID 97 (G): CA 45.300 45.300 43.950 1.350 RESID 97 (G): H 8.270 8.270 8.124 0.146 RESID 98 (T): N 115.600 115.600 116.571 -0.971 RESID 98 (T): HA 4.720 4.720 4.922 -0.202 RESID 98 (T): C 174.300 174.300 174.162 0.138 RESID 98 (T): CA 61.900 61.900 63.507 -1.607 RESID 98 (T): CB 70.400 70.400 69.374 1.026 RESID 98 (T): H 8.330 8.330 8.191 0.139 RESID 99 (S): N 119.900 119.900 122.352 -2.452 RESID 99 (S): HA 4.660 4.660 4.840 -0.180 RESID 99 (S): C 173.000 173.000 172.383 0.617 RESID 99 (S): CA 57.700 57.700 57.835 -0.135 RESID 99 (S): CB 65.300 65.300 66.491 -1.191 RESID 99 (S): H 8.760 8.760 8.778 -0.018 RESID 100 (K): N 123.800 123.800 121.927 1.873 RESID 100 (K): HA 4.260 4.260 4.777 -0.517 RESID 100 (K): C 175.600 175.600 175.227 0.373 RESID 100 (K): CA 56.900 56.900 55.311 1.589 RESID 100 (K): CB 33.000 33.000 35.707 -2.707 RESID 100 (K): H 8.280 8.280 8.339 -0.059 RESID 101 (M): N 123.200 123.200 122.408 0.792 RESID 101 (M): HA 4.510 4.510 4.591 -0.081 RESID 101 (M): C 172.700 172.700 174.044 -1.344 RESID 101 (M): CA 54.600 54.600 55.010 -0.410 RESID 101 (M): CB 35.900 35.900 37.481 -1.581 RESID 101 (M): H 8.910 8.910 8.049 0.861 RESID 102 (D): N 119.000 119.000 121.269 -2.269 RESID 102 (D): HA 5.690 5.690 4.876 0.814 RESID 102 (D): C 175.600 175.600 175.278 0.322 RESID 102 (D): CA 52.500 52.500 53.187 -0.687 RESID 102 (D): CB 42.700 42.700 41.247 1.453 RESID 102 (D): H 8.030 8.030 8.464 -0.434 RESID 103 (K): N 122.100 122.100 122.779 -0.679 RESID 103 (K): HA 4.810 4.810 4.750 0.060 RESID 103 (K): C 174.400 174.400 175.243 -0.843 RESID 103 (K): CA 53.400 53.400 53.838 -0.438 RESID 103 (K): CB 36.500 36.500 35.820 0.680 RESID 103 (K): H 9.340 9.340 8.449 0.891 RESID 104 (I): N 123.500 123.500 125.453 -1.953 RESID 104 (I): HA 3.780 3.780 4.319 -0.539 RESID 104 (I): C 175.900 175.900 174.799 1.101 RESID 104 (I): CA 61.700 61.700 61.195 0.505 RESID 104 (I): CB 37.700 37.700 39.170 -1.470 RESID 104 (I): H 8.810 8.810 8.730 0.080 RESID 105 (I): N 119.200 119.200 124.723 -5.523 RESID 105 (I): HA 5.310 5.310 4.509 0.801 RESID 105 (I): C 174.200 174.200 173.651 0.549 RESID 105 (I): CA 59.700 59.700 59.009 0.691 RESID 105 (I): CB 39.800 39.800 40.077 -0.277 RESID 105 (I): H 8.130 8.130 8.335 -0.205 RESID 106 (F): N 125.800 125.800 123.565 2.235 RESID 106 (F): HA 5.680 5.680 5.172 0.508 RESID 106 (F): C 173.500 173.500 173.597 -0.097 RESID 106 (F): CA 56.000 56.000 56.357 -0.357 RESID 106 (F): CB 43.000 43.000 42.036 0.964 RESID 106 (F): H 9.570 9.570 8.535 1.035 RESID 107 (L): N 125.900 125.900 124.357 1.543 RESID 107 (L): HA 5.300 5.300 5.701 -0.401 RESID 107 (L): C 174.600 174.600 175.471 -0.871 RESID 107 (L): CA 53.300 53.300 52.530 0.770 RESID 107 (L): CB 44.400 44.400 44.884 -0.484 RESID 107 (L): H 9.320 9.320 7.959 1.361 RESID 108 (Q): N 124.800 124.800 121.877 2.923 RESID 108 (Q): HA 4.670 4.670 4.729 -0.059 RESID 108 (Q): C 173.900 173.900 175.512 -1.612 RESID 108 (Q): CA 55.500 55.500 55.329 0.171 RESID 108 (Q): CB 30.200 30.200 29.776 0.424 RESID 108 (Q): H 8.620 8.620 8.717 -0.097 RESID 109 (I): N 128.400 128.400 125.425 2.975 RESID 109 (I): HA 4.340 4.340 4.199 0.141 RESID 109 (I): C 173.800 173.800 174.850 -1.050 RESID 109 (I): CA 61.500 61.500 59.035 2.465 RESID 109 (I): CB 37.600 37.600 36.206 1.394 RESID 109 (I): H 8.550 8.550 8.948 -0.398 RESID 110 (C): N 125.800 125.800 126.470 -0.670 RESID 110 (C): HA 5.340 5.340 4.631 0.709 RESID 110 (C): C 171.200 171.200 172.581 -1.381 RESID 110 (C): CA 54.400 54.400 56.219 -1.819 RESID 110 (C): CB 29.400 29.400 31.337 -1.937 RESID 110 (C): H 8.330 8.330 8.204 0.126 RESID 111 (P): HA 4.470 4.470 4.619 -0.149 RESID 111 (P): CA 59.500 59.500 63.120 -3.620 RESID 112 (D): N 120.600 120.600 124.261 -3.661 RESID 112 (D): HA 4.260 4.260 4.456 -0.196 RESID 112 (D): C 177.400 177.400 177.661 -0.261 RESID 112 (D): CA 57.700 57.700 56.544 1.157 RESID 112 (D): CB 41.300 41.300 40.945 0.355 RESID 112 (D): H 8.390 8.390 8.654 -0.264 RESID 113 (G): N 103.400 103.400 108.489 -5.089 RESID 113 (G): C 174.500 174.500 173.464 1.036 RESID 113 (G): CA 45.500 45.500 45.163 0.337 RESID 113 (G): H 8.520 8.520 8.479 0.041 RESID 114 (A): N 122.000 122.000 124.671 -2.671 RESID 114 (A): HA 4.360 4.360 4.538 -0.178 RESID 114 (A): C 176.200 176.200 175.406 0.794 RESID 114 (A): CA 51.000 51.000 51.232 -0.232 RESID 114 (A): CB 20.500 20.500 20.056 0.444 RESID 114 (A): H 7.560 7.560 7.777 -0.217 RESID 115 (S): N 115.900 115.900 116.138 -0.238 RESID 115 (S): HA 4.400 4.400 4.449 -0.049 RESID 115 (S): C 175.600 175.600 176.106 -0.506 RESID 115 (S): CA 57.700 57.700 58.912 -1.212 RESID 115 (S): CB 64.400 64.400 63.612 0.788 RESID 115 (S): H 8.620 8.620 8.262 0.358 RESID 116 (I): N 123.700 123.700 127.374 -3.674 RESID 116 (I): HA 4.740 4.740 3.895 0.845 RESID 116 (I): C 177.600 177.600 176.710 0.890 RESID 116 (I): CA 61.900 61.900 64.451 -2.551 RESID 116 (I): CB 37.800 37.800 38.161 -0.361 RESID 116 (I): H 8.810 8.810 8.691 0.119 RESID 117 (K): N 119.200 119.200 118.579 0.621 RESID 117 (K): HA 4.080 4.080 4.100 -0.020 RESID 117 (K): C 179.400 179.400 178.608 0.792 RESID 117 (K): CA 59.600 59.600 59.025 0.575 RESID 117 (K): CB 32.700 32.700 30.924 1.776 RESID 117 (K): H 8.140 8.140 8.599 -0.459 RESID 118 (K): N 118.700 118.700 119.712 -1.012 RESID 118 (K): HA 4.290 4.290 4.174 0.116 RESID 118 (K): C 178.700 178.700 179.335 -0.635 RESID 118 (K): CA 58.500 58.500 58.797 -0.297 RESID 118 (K): CB 32.500 32.500 31.851 0.649 RESID 118 (K): H 7.570 7.570 7.594 -0.024 RESID 119 (K): N 118.900 118.900 120.645 -1.745 RESID 119 (K): HA 4.340 4.340 4.473 -0.133 RESID 119 (K): C 179.600 179.600 179.360 0.240 RESID 119 (K): CA 61.300 61.300 59.404 1.896 RESID 119 (K): CB 32.300 32.300 32.163 0.137 RESID 119 (K): H 8.450 8.450 7.755 0.695 RESID 120 (M): N 117.400 117.400 118.660 -1.260 RESID 120 (M): HA 4.290 4.290 4.207 0.083 RESID 120 (M): C 179.500 179.500 178.688 0.812 RESID 120 (M): CA 59.100 59.100 57.960 1.140 RESID 120 (M): CB 32.400 32.400 31.922 0.478 RESID 120 (M): H 8.420 8.420 7.586 0.834 RESID 121 (V): N 121.800 121.800 119.051 2.749 RESID 121 (V): HA 3.980 3.980 3.746 0.234 RESID 121 (V): C 179.200 179.200 178.493 0.707 RESID 121 (V): CA 66.200 66.200 66.279 -0.079 RESID 121 (V): CB 32.300 32.300 31.721 0.579 RESID 121 (V): H 8.000 8.000 8.195 -0.195 RESID 122 (Y): N 121.300 121.300 120.306 0.994 RESID 122 (Y): HA 4.230 4.230 4.432 -0.202 RESID 122 (Y): C 180.700 180.700 176.980 3.720 RESID 122 (Y): CA 61.400 61.400 60.741 0.659 RESID 122 (Y): CB 38.300 38.300 37.589 0.711 RESID 122 (Y): H 8.610 8.610 8.580 0.030 RESID 123 (A): N 124.000 124.000 121.754 2.246 RESID 123 (A): HA 4.360 4.360 3.437 0.923 RESID 123 (A): C 180.800 180.800 179.489 1.311 RESID 123 (A): CA 55.800 55.800 54.581 1.219 RESID 123 (A): CB 18.200 18.200 17.384 0.816 RESID 123 (A): H 8.760 8.760 7.721 1.039 RESID 124 (S): N 113.200 113.200 112.415 0.785 RESID 124 (S): HA 4.340 4.340 4.206 0.134 RESID 124 (S): C 176.400 176.400 175.601 0.799 RESID 124 (S): CA 61.500 61.500 60.629 0.871 RESID 124 (S): CB 63.300 63.300 63.229 0.071 RESID 124 (S): H 8.500 8.500 7.910 0.590 RESID 125 (S): N 115.200 115.200 115.546 -0.346 RESID 125 (S): HA 4.460 4.460 4.408 0.052 RESID 125 (S): C 173.100 173.100 175.503 -2.403 RESID 125 (S): CA 59.400 59.400 61.005 -1.605 RESID 125 (S): CB 63.400 63.400 63.766 -0.366 RESID 125 (S): H 7.480 7.480 7.252 0.228 RESID 126 (A): N 122.600 122.600 124.131 -1.531 RESID 126 (A): HA 3.780 3.780 3.974 -0.194 RESID 126 (A): C 178.600 178.600 178.785 -0.185 RESID 126 (A): CA 54.900 54.900 54.649 0.251 RESID 126 (A): CB 18.700 18.700 18.116 0.584 RESID 126 (A): H 7.100 7.100 8.268 -1.168 RESID 127 (A): N 118.800 118.800 120.335 -1.535 RESID 127 (A): HA 3.860 3.860 3.803 0.057 RESID 127 (A): C 179.700 179.700 178.461 1.239 RESID 127 (A): CA 55.200 55.200 54.805 0.395 RESID 127 (A): CB 17.700 17.700 18.318 -0.618 RESID 127 (A): H 8.480 8.480 7.658 0.822 RESID 128 (A): N 120.700 120.700 121.792 -1.092 RESID 128 (A): HA 3.990 3.990 4.007 -0.017 RESID 128 (A): C 180.600 180.600 179.597 1.003 RESID 128 (A): CA 55.100 55.100 54.504 0.596 RESID 128 (A): CB 17.900 17.900 18.485 -0.585 RESID 128 (A): H 7.800 7.800 7.431 0.369 RESID 129 (I): N 114.900 114.900 119.873 -4.973 RESID 129 (I): HA 3.780 3.780 3.763 0.017 RESID 129 (I): C 176.100 176.100 177.716 -1.616 RESID 129 (I): CA 63.300 63.300 63.430 -0.130 RESID 129 (I): CB 37.200 37.200 37.531 -0.331 RESID 129 (I): H 7.180 7.180 7.464 -0.284 RESID 130 (K): N 122.400 122.400 119.248 3.152 RESID 130 (K): HA 3.870 3.870 3.564 0.306 RESID 130 (K): C 178.400 178.400 177.820 0.580 RESID 130 (K): CA 61.100 61.100 58.608 2.492 RESID 130 (K): CB 31.500 31.500 30.608 0.892 RESID 130 (K): H 7.870 7.870 7.943 -0.073 RESID 131 (T): N 113.000 113.000 115.599 -2.599 RESID 131 (T): HA 3.870 3.870 4.142 -0.272 RESID 131 (T): C 176.300 176.300 175.799 0.501 RESID 131 (T): CA 65.900 65.900 65.623 0.277 RESID 131 (T): CB 68.700 68.700 68.284 0.416 RESID 131 (T): H 8.000 8.000 7.595 0.405 RESID 132 (S): N 117.300 117.300 116.111 1.189 RESID 132 (S): HA 4.100 4.100 4.330 -0.230 RESID 132 (S): C 174.900 174.900 174.636 0.264 RESID 132 (S): CA 61.900 61.900 60.876 1.024 RESID 132 (S): CB 63.300 63.300 63.376 -0.076 RESID 132 (S): H 7.290 7.290 7.662 -0.372 RESID 133 (L): N 118.100 118.100 113.085 5.015 RESID 133 (L): HA 3.700 3.700 4.880 -1.180 RESID 133 (L): C 176.600 176.600 177.135 -0.535 RESID 133 (L): CA 56.300 56.300 56.127 0.173 RESID 133 (L): CB 40.400 40.400 42.293 -1.893 RESID 133 (L): H 7.330 7.330 7.236 0.094 RESID 134 (G): N 105.600 105.600 105.639 -0.039 RESID 134 (G): C 174.800 174.800 174.574 0.226 RESID 134 (G): CA 45.300 45.300 45.969 -0.669 RESID 134 (G): H 7.420 7.420 8.286 -0.866 RESID 135 (T): N 116.600 116.600 114.100 2.500 RESID 135 (T): HA 3.870 3.870 3.719 0.151 RESID 135 (T): C 176.000 176.000 173.844 2.156 RESID 135 (T): CA 63.900 63.900 65.045 -1.145 RESID 135 (T): CB 68.600 68.600 67.883 0.717 RESID 135 (T): H 8.450 8.450 8.067 0.383 RESID 136 (G): N 109.300 109.300 107.814 1.486 RESID 136 (G): C 175.000 175.000 174.049 0.951 RESID 136 (G): CA 45.700 45.700 45.017 0.683 RESID 136 (G): H 8.720 8.720 8.082 0.638 RESID 137 (K): N 118.500 118.500 119.803 -1.303 RESID 137 (K): HA 4.500 4.500 4.459 0.041 RESID 137 (K): C 176.200 176.200 176.449 -0.249 RESID 137 (K): CA 56.300 56.300 56.705 -0.405 RESID 137 (K): CB 34.100 34.100 33.184 0.916 RESID 137 (K): H 8.110 8.110 8.182 -0.072 RESID 138 (I): N 111.400 111.400 115.507 -4.107 RESID 138 (I): HA 5.050 5.050 4.376 0.674 RESID 138 (I): C 174.700 174.700 175.178 -0.478 RESID 138 (I): CA 59.500 59.500 59.336 0.164 RESID 138 (I): CB 41.600 41.600 39.734 1.866 RESID 138 (I): H 7.270 7.270 7.152 0.118 RESID 139 (L): N 124.600 124.600 125.058 -0.458 RESID 139 (L): HA 4.690 4.690 4.551 0.139 RESID 139 (L): C 175.600 175.600 175.937 -0.337 RESID 139 (L): CA 54.200 54.200 54.378 -0.178 RESID 139 (L): CB 43.800 43.800 39.931 3.869 RESID 139 (L): H 8.450 8.450 8.752 -0.302 RESID 140 (Q): N 123.500 123.500 121.895 1.605 RESID 140 (Q): HA 5.350 5.350 5.587 -0.237 RESID 140 (Q): C 174.900 174.900 174.917 -0.017 RESID 140 (Q): CA 55.800 55.800 54.112 1.688 RESID 140 (Q): CB 30.900 30.900 29.473 1.427 RESID 140 (Q): H 8.590 8.590 7.856 0.734 RESID 141 (F): N 120.500 120.500 123.431 -2.931 RESID 141 (F): HA 4.870 4.870 4.838 0.032 RESID 141 (F): C 174.700 174.700 174.656 0.044 RESID 141 (F): CA 57.300 57.300 57.281 0.019 RESID 141 (F): CB 42.800 42.800 43.604 -0.804 RESID 141 (F): H 9.280 9.280 8.952 0.328 RESID 142 (Q): N 123.700 123.700 123.585 0.115 RESID 142 (Q): HA 4.880 4.880 4.644 0.236 RESID 142 (Q): C 174.900 174.900 175.166 -0.266 RESID 142 (Q): CA 55.500 55.500 55.280 0.220 RESID 142 (Q): CB 30.200 30.200 30.257 -0.057 RESID 142 (Q): H 9.080 9.080 8.780 0.300 RESID 143 (V): N 120.900 120.900 123.284 -2.384 RESID 143 (V): HA 4.600 4.600 4.662 -0.062 RESID 143 (V): C 174.800 174.800 175.406 -0.606 RESID 143 (V): CA 60.900 60.900 60.526 0.374 RESID 143 (V): CB 35.700 35.700 32.933 2.767 RESID 143 (V): H 8.560 8.560 8.638 -0.078 RESID 144 (S): N 120.500 120.500 120.192 0.308 RESID 144 (S): HA 4.740 4.740 4.706 0.034 RESID 144 (S): C 173.200 173.200 174.289 -1.089 RESID 144 (S): CA 58.200 58.200 58.881 -0.681 RESID 144 (S): CB 65.600 65.600 64.528 1.072 RESID 144 (S): H 9.640 9.640 8.810 0.830 RESID 145 (D): N 118.600 118.600 122.321 -3.721 RESID 145 (D): HA 4.700 4.700 4.691 0.009 RESID 145 (D): C 175.500 175.500 176.757 -1.257 RESID 145 (D): CA 53.300 53.300 53.580 -0.280 RESID 145 (D): CB 44.100 44.100 42.616 1.484 RESID 145 (D): H 7.760 7.760 7.764 -0.004 RESID 146 (E): N 119.900 119.900 126.601 -6.701 RESID 146 (E): HA 3.780 3.780 4.142 -0.362 RESID 146 (E): C 177.800 177.800 177.658 0.142 RESID 146 (E): CA 59.700 59.700 59.162 0.538 RESID 146 (E): CB 29.800 29.800 29.752 0.048 RESID 146 (E): H 8.950 8.950 8.926 0.024 RESID 147 (S): N 116.700 116.700 114.825 1.875 RESID 147 (S): HA 4.190 4.190 4.390 -0.200 RESID 147 (S): C 176.600 176.600 175.543 1.057 RESID 147 (S): CA 61.500 61.500 60.707 0.793 RESID 147 (S): CB 60.100 60.100 62.884 -2.784 RESID 147 (S): H 8.660 8.660 7.864 0.796 RESID 148 (E): N 120.300 120.300 119.763 0.537 RESID 148 (E): HA 4.160 4.160 4.342 -0.182 RESID 148 (E): C 176.200 176.200 176.075 0.125 RESID 148 (E): CA 57.600 57.600 56.194 1.406 RESID 148 (E): CB 30.900 30.900 29.608 1.292 RESID 148 (E): H 7.940 7.940 7.930 0.010 RESID 149 (M): N 116.000 116.000 120.685 -4.685 RESID 149 (M): HA 4.530 4.530 4.651 -0.121 RESID 149 (M): C 173.000 173.000 175.738 -2.738 RESID 149 (M): CA 53.400 53.400 56.088 -2.688 RESID 149 (M): CB 32.900 32.900 31.327 1.573 RESID 149 (M): H 7.500 7.500 7.357 0.143 RESID 150 (S): N 112.400 112.400 116.101 -3.701 RESID 150 (S): HA 4.710 4.710 5.526 -0.816 RESID 150 (S): C 174.100 174.100 174.589 -0.489 RESID 150 (S): CA 56.900 56.900 56.466 0.434 RESID 150 (S): CB 65.300 65.300 65.433 -0.133 RESID 150 (S): H 7.100 7.100 8.161 -1.061 RESID 151 (H): N 125.700 125.700 120.511 5.189 RESID 151 (H): HA 4.670 4.670 4.334 0.336 RESID 151 (H): C 175.900 175.900 176.412 -0.512 RESID 151 (H): CA 62.300 62.300 58.677 3.623 RESID 151 (H): CB 31.900 31.900 29.691 2.209 RESID 151 (H): H 9.510 9.510 8.636 0.874 RESID 152 (K): N 115.700 115.700 120.664 -4.964 RESID 152 (K): HA 3.690 3.690 3.748 -0.058 RESID 152 (K): C 178.700 178.700 178.333 0.367 RESID 152 (K): CA 59.200 59.200 59.087 0.114 RESID 152 (K): CB 32.700 32.700 31.529 1.171 RESID 152 (K): H 8.380 8.380 7.312 1.068 RESID 153 (E): N 117.400 117.400 118.650 -1.250 RESID 153 (E): HA 4.070 4.070 4.144 -0.074 RESID 153 (E): C 179.100 179.100 178.373 0.727 RESID 153 (E): CA 58.500 58.500 57.442 1.058 RESID 153 (E): CB 29.300 29.300 29.610 -0.310 RESID 153 (E): H 7.360 7.360 7.938 -0.578 RESID 154 (L): N 121.200 121.200 121.815 -0.615 RESID 154 (L): HA 3.530 3.530 3.816 -0.286 RESID 154 (L): C 178.300 178.300 177.952 0.348 RESID 154 (L): CA 57.300 57.300 57.973 -0.673 RESID 154 (L): CB 40.500 40.500 41.703 -1.203 RESID 154 (L): H 7.730 7.730 7.337 0.393 RESID 155 (L): N 118.500 118.500 112.657 5.843 RESID 155 (L): HA 3.410 3.410 3.900 -0.490 RESID 155 (L): C 179.900 179.900 177.918 1.982 RESID 155 (L): CA 57.600 57.600 56.273 1.327 RESID 155 (L): CB 41.200 41.200 40.887 0.313 RESID 155 (L): H 8.350 8.350 7.356 0.994 RESID 156 (N): N 117.900 117.900 119.125 -1.225 RESID 156 (N): HA 4.360 4.360 4.284 0.076 RESID 156 (N): C 178.000 178.000 177.174 0.826 RESID 156 (N): CA 56.300 56.300 56.812 -0.512 RESID 156 (N): CB 38.400 38.400 38.420 -0.020 RESID 156 (N): H 7.750 7.750 7.591 0.159 RESID 157 (K): N 119.800 119.800 119.431 0.369 RESID 157 (K): HA 4.080 4.080 4.007 0.073 RESID 157 (K): C 179.800 179.800 178.539 1.261 RESID 157 (K): CA 59.100 59.100 58.474 0.626 RESID 157 (K): CB 32.500 32.500 31.218 1.282 RESID 157 (K): H 7.770 7.770 7.432 0.338 RESID 158 (L): N 120.900 120.900 120.548 0.352 RESID 158 (L): HA 3.950 3.950 4.115 -0.165 RESID 158 (L): C 179.000 179.000 178.004 0.996 RESID 158 (L): CA 57.800 57.800 57.330 0.470 RESID 158 (L): CB 41.200 41.200 41.589 -0.389 RESID 158 (L): H 8.200 8.200 7.612 0.588 RESID 159 (G): N 106.500 106.500 104.162 2.338 RESID 159 (G): C 176.300 176.300 175.483 0.817 RESID 159 (G): CA 46.900 46.900 46.036 0.864 RESID 159 (G): H 8.290 8.290 7.707 0.583 RESID 160 (E): N 120.700 120.700 121.783 -1.083 RESID 160 (E): HA 4.070 4.070 4.027 0.043 RESID 160 (E): C 177.800 177.800 177.972 -0.172 RESID 160 (E): CA 58.300 58.300 59.191 -0.891 RESID 160 (E): CB 30.000 30.000 29.535 0.465 RESID 160 (E): H 7.850 7.850 8.184 -0.334 RESID 161 (K): N 118.100 118.100 114.746 3.354 RESID 161 (K): HA 4.070 4.070 4.288 -0.218 RESID 161 (K): C 177.600 177.600 177.258 0.342 RESID 161 (K): CA 57.800 57.800 56.051 1.749 RESID 161 (K): CB 33.200 33.200 32.488 0.712 RESID 161 (K): H 7.660 7.660 8.094 -0.434 RESID 162 (Y): N 115.400 115.400 116.411 -1.011 RESID 162 (Y): HA 4.750 4.750 4.691 0.059 RESID 162 (Y): C 176.000 176.000 176.814 -0.814 RESID 162 (Y): CA 59.000 59.000 58.261 0.739 RESID 162 (Y): CB 39.800 39.800 40.542 -0.742 RESID 162 (Y): H 8.090 8.090 7.577 0.513 RESID 163 (G): N 109.000 109.000 108.461 0.539 RESID 163 (G): C 173.500 173.500 174.542 -1.042 RESID 163 (G): CA 45.500 45.500 44.285 1.214 RESID 163 (G): H 8.090 8.090 8.113 -0.023 RESID 164 (D): N 120.100 120.100 119.225 0.875 RESID 164 (D): HA 4.640 4.640 4.468 0.172 RESID 164 (D): C 175.300 175.300 175.870 -0.570 RESID 164 (D): CA 54.600 54.600 55.111 -0.511 RESID 164 (D): CB 41.700 41.700 41.745 -0.045 RESID 164 (D): H 8.320 8.320 8.161 0.159 N HA C CA CB H RESID 3 (S): ----- -0.790 ----- -2.148 -2.458 ----- RESID 4 (G): -0.720 ----- -0.847 -0.215 ----- 0.023 RESID 5 (V): -0.742 0.249 -1.321 -1.965 1.502 0.041 RESID 6 (M): -4.739 0.090 -0.709 -0.929 3.244 -0.425 RESID 7 (V): 2.650 -0.227 0.620 1.569 0.184 0.426 RESID 8 (D): 2.391 -0.087 -1.264 1.711 2.138 0.258 RESID 9 (P): ----- 0.171 ----- -1.020 ----- ----- RESID 10 (D): -3.029 0.284 0.857 0.289 -0.032 1.193 RESID 11 (V): 2.392 -0.049 -1.144 1.127 -0.538 0.847 RESID 12 (Q): -0.684 -0.166 0.000 1.054 0.151 0.083 RESID 13 (T): -2.350 0.083 0.864 -0.586 0.015 0.175 RESID 14 (S): 0.028 0.363 -0.292 1.583 -0.309 0.399 RESID 15 (F): 1.287 -0.423 1.032 1.684 1.659 0.704 RESID 16 (Q): 1.609 -0.117 -0.814 0.332 0.009 0.744 RESID 17 (K): -0.596 -0.252 -3.700 0.387 1.439 0.048 RESID 18 (L): -4.504 0.055 -4.872 -0.522 1.626 -0.110 RESID 19 (S): -2.181 -0.374 -1.682 -1.495 1.723 -0.482 RESID 20 (E): 2.161 0.110 -1.369 -1.332 1.169 0.387 RESID 21 (G): -2.402 ----- 1.335 2.203 ----- 0.399 RESID 22 (R): 0.075 -0.354 -1.963 0.163 -0.114 -0.131 RESID 23 (K): 0.056 -0.315 -1.189 -0.616 -2.354 -0.153 RESID 24 (E): 0.518 -0.309 0.636 1.303 0.535 0.371 RESID 25 (Y): -8.822 -0.059 -0.165 -1.534 -0.112 -0.516 RESID 26 (R): -6.517 0.948 0.114 -0.811 1.093 1.475 RESID 27 (Y): -9.189 0.346 -2.395 -1.498 1.762 -0.363 RESID 28 (I): -3.677 0.339 -0.967 0.911 2.633 0.023 RESID 29 (I): 6.080 -0.394 0.474 1.037 -0.040 0.869 RESID 30 (F): 2.820 -0.212 -1.128 -0.577 -0.429 0.609 RESID 31 (K): -0.577 0.015 -1.504 -0.609 1.662 -0.080 RESID 32 (I): -0.861 -0.168 1.444 1.124 0.160 0.100 RESID 33 (D): 1.050 0.145 -0.892 -0.176 0.610 1.110 RESID 34 (E): -0.212 -0.399 -2.589 -0.564 -2.352 0.174 RESID 35 (N): -2.900 -0.252 -1.394 -1.112 -1.186 -0.187 RESID 36 (K): -1.166 0.817 -0.643 0.149 2.067 0.197 RESID 37 (V): 0.737 0.207 0.479 0.696 2.587 -0.022 RESID 38 (I): -5.022 -0.182 0.365 -0.277 0.207 1.307 RESID 39 (V): -5.968 -0.614 -0.298 1.014 0.788 0.515 RESID 40 (E): 2.431 -0.442 1.145 2.451 -0.480 0.884 RESID 41 (A): -6.066 0.364 -2.722 1.113 2.652 -0.714 RESID 42 (A): -0.103 -0.343 -0.439 1.571 -3.101 -0.432 RESID 43 (V): 7.555 0.051 0.381 1.201 1.362 -0.405 RESID 44 (T): 5.917 0.427 -1.239 -1.070 0.995 0.572 RESID 45 (Q): -2.160 -0.172 2.222 -0.119 -0.791 -0.352 RESID 46 (D): -2.169 0.154 1.446 0.331 0.993 -0.267 RESID 47 (Q): 1.068 -0.287 0.401 0.110 1.005 0.258 RESID 48 (L): -0.429 -0.037 -0.508 0.407 0.957 -0.248 RESID 49 (G): -0.341 ----- 0.393 1.552 ----- -0.213 RESID 50 (I): -2.865 -0.128 0.794 0.595 -1.550 -0.183 RESID 51 (T): 1.616 0.193 -0.255 -3.048 0.438 -0.204 RESID 52 (G): 2.235 ----- 0.033 -0.282 ----- 0.166 RESID 53 (D): -3.629 -0.323 2.372 -0.220 2.285 0.011 RESID 54 (D): -0.653 -0.120 0.034 1.126 -0.300 -0.239 RESID 55 (Y): -4.424 0.238 2.214 2.096 -0.204 0.404 RESID 56 (D): 0.217 0.390 -0.395 -0.458 -0.109 1.076 RESID 57 (D): -0.296 0.458 0.536 -4.021 -0.115 -0.258 RESID 58 (S): 4.546 0.231 -1.373 1.132 -1.485 0.351 RESID 59 (S): -9.288 0.414 -1.632 -1.079 4.665 0.306 RESID 60 (K): 1.858 -0.173 -1.690 3.085 0.015 -0.543 RESID 61 (A): -0.807 -0.422 2.910 0.541 -0.367 0.941 RESID 62 (A): -1.359 -0.110 -0.614 0.899 1.203 0.378 RESID 63 (F): 1.900 -0.752 0.662 1.166 -0.391 0.814 RESID 64 (D): -0.491 0.211 1.673 -0.257 -1.022 1.206 RESID 65 (K): 1.421 -0.089 0.827 1.402 0.670 -0.589 RESID 66 (F): 1.774 0.143 -1.164 -1.191 -1.006 0.481 RESID 67 (V): 2.807 -0.915 0.847 2.966 -0.030 0.467 RESID 68 (E): -1.158 -0.142 0.121 0.560 0.123 0.095 RESID 69 (D): 2.617 -0.078 -0.129 0.372 0.456 0.110 RESID 70 (V): -1.434 -0.404 2.109 2.211 1.122 1.192 RESID 71 (K): 0.675 -0.521 -0.657 2.884 0.974 1.389 RESID 72 (S): -2.450 0.161 1.762 0.517 0.074 -0.424 RESID 73 (R): 0.055 0.137 0.445 -0.363 -0.299 0.779 RESID 74 (T): -1.703 -0.613 -0.358 -0.049 1.012 -0.182 RESID 75 (D): -2.078 -0.126 -0.644 -1.185 -3.133 0.178 RESID 76 (N): -0.246 -0.610 -2.061 -0.812 -2.983 0.656 RESID 77 (L): -1.685 -1.167 0.292 2.110 -5.212 0.294 RESID 78 (T): -10.974 -0.587 -1.899 -2.130 1.366 -0.042 RESID 79 (D): -5.395 -0.047 -2.022 -0.669 0.903 -0.346 RESID 80 (C): -2.853 -0.005 -0.161 -2.320 2.477 0.266 RESID 81 (R): -8.004 -0.194 1.232 -0.076 4.755 -0.210 RESID 82 (Y): -7.551 0.737 0.704 -1.039 0.590 -1.169 RESID 83 (A): -3.862 0.880 1.090 1.121 3.039 0.356 RESID 84 (V): -12.585 1.240 2.129 -2.778 1.419 0.587 RESID 85 (F): 0.690 -0.150 3.755 0.793 3.210 1.047 RESID 86 (D): 6.216 0.091 -2.882 -0.894 -1.794 -0.892 RESID 87 (F): 11.529 -0.369 -0.618 3.367 0.576 0.592 RESID 88 (K): -0.656 0.106 1.210 -0.074 -1.072 -0.589 RESID 89 (F): 1.319 0.415 -0.906 0.034 -0.299 1.345 RESID 90 (T): 0.654 0.492 -0.098 -0.436 0.293 -0.160 RESID 91 (C): -5.599 0.066 -0.962 0.070 3.321 -0.325 RESID 92 (S): 0.423 -0.418 -0.507 -0.121 -0.020 0.242 RESID 93 (R): 0.043 0.281 1.149 -1.268 4.009 -0.444 RESID 94 (V): -2.102 -0.386 1.187 1.794 -1.632 0.808 RESID 95 (G): -3.278 ----- 0.740 -0.046 ----- 0.092 RESID 96 (A): -1.657 -0.046 1.614 0.989 -0.568 0.243 RESID 97 (G): 3.687 ----- 0.260 1.350 ----- 0.146 RESID 98 (T): -0.971 -0.202 0.138 -1.607 1.026 0.139 RESID 99 (S): -2.452 -0.180 0.617 -0.135 -1.191 -0.018 RESID 100 (K): 1.873 -0.517 0.373 1.589 -2.707 -0.059 RESID 101 (M): 0.792 -0.081 -1.344 -0.410 -1.581 0.861 RESID 102 (D): -2.269 0.814 0.322 -0.687 1.453 -0.434 RESID 103 (K): -0.679 0.060 -0.843 -0.438 0.680 0.891 RESID 104 (I): -1.953 -0.539 1.101 0.505 -1.470 0.080 RESID 105 (I): -5.523 0.801 0.549 0.691 -0.277 -0.205 RESID 106 (F): 2.235 0.508 -0.097 -0.357 0.964 1.035 RESID 107 (L): 1.543 -0.401 -0.871 0.770 -0.484 1.361 RESID 108 (Q): 2.923 -0.059 -1.612 0.171 0.424 -0.097 RESID 109 (I): 2.975 0.141 -1.050 2.465 1.394 -0.398 RESID 110 (C): -0.670 0.709 -1.381 -1.819 -1.937 0.126 RESID 111 (P): ----- -0.149 ----- -3.620 ----- ----- RESID 112 (D): -3.661 -0.196 -0.261 1.157 0.355 -0.264 RESID 113 (G): -5.089 ----- 1.036 0.337 ----- 0.041 RESID 114 (A): -2.671 -0.178 0.794 -0.232 0.444 -0.217 RESID 115 (S): -0.238 -0.049 -0.506 -1.212 0.788 0.358 RESID 116 (I): -3.674 0.845 0.890 -2.551 -0.361 0.119 RESID 117 (K): 0.621 -0.020 0.792 0.575 1.776 -0.459 RESID 118 (K): -1.012 0.116 -0.635 -0.297 0.649 -0.024 RESID 119 (K): -1.745 -0.133 0.240 1.896 0.137 0.695 RESID 120 (M): -1.260 0.083 0.812 1.140 0.478 0.834 RESID 121 (V): 2.749 0.234 0.707 -0.079 0.579 -0.195 RESID 122 (Y): 0.994 -0.202 3.720 0.659 0.711 0.030 RESID 123 (A): 2.246 0.923 1.311 1.219 0.816 1.039 RESID 124 (S): 0.785 0.134 0.799 0.871 0.071 0.590 RESID 125 (S): -0.346 0.052 -2.403 -1.605 -0.366 0.228 RESID 126 (A): -1.531 -0.194 -0.185 0.251 0.584 -1.168 RESID 127 (A): -1.535 0.057 1.239 0.395 -0.618 0.822 RESID 128 (A): -1.092 -0.017 1.003 0.596 -0.585 0.369 RESID 129 (I): -4.973 0.017 -1.616 -0.130 -0.331 -0.284 RESID 130 (K): 3.152 0.306 0.580 2.492 0.892 -0.073 RESID 131 (T): -2.599 -0.272 0.501 0.277 0.416 0.405 RESID 132 (S): 1.189 -0.230 0.264 1.024 -0.076 -0.372 RESID 133 (L): 5.015 -1.180 -0.535 0.173 -1.893 0.094 RESID 134 (G): -0.039 ----- 0.226 -0.669 ----- -0.866 RESID 135 (T): 2.500 0.151 2.156 -1.145 0.717 0.383 RESID 136 (G): 1.486 ----- 0.951 0.683 ----- 0.638 RESID 137 (K): -1.303 0.041 -0.249 -0.405 0.916 -0.072 RESID 138 (I): -4.107 0.674 -0.478 0.164 1.866 0.118 RESID 139 (L): -0.458 0.139 -0.337 -0.178 3.869 -0.302 RESID 140 (Q): 1.605 -0.237 -0.017 1.688 1.427 0.734 RESID 141 (F): -2.931 0.032 0.044 0.019 -0.804 0.328 RESID 142 (Q): 0.115 0.236 -0.266 0.220 -0.057 0.300 RESID 143 (V): -2.384 -0.062 -0.606 0.374 2.767 -0.078 RESID 144 (S): 0.308 0.034 -1.089 -0.681 1.072 0.830 RESID 145 (D): -3.721 0.009 -1.257 -0.280 1.484 -0.004 RESID 146 (E): -6.701 -0.362 0.142 0.538 0.048 0.024 RESID 147 (S): 1.875 -0.200 1.057 0.793 -2.784 0.796 RESID 148 (E): 0.537 -0.182 0.125 1.406 1.292 0.010 RESID 149 (M): -4.685 -0.121 -2.738 -2.688 1.573 0.143 RESID 150 (S): -3.701 -0.816 -0.489 0.434 -0.133 -1.061 RESID 151 (H): 5.189 0.336 -0.512 3.623 2.209 0.874 RESID 152 (K): -4.964 -0.058 0.367 0.114 1.171 1.068 RESID 153 (E): -1.250 -0.074 0.727 1.058 -0.310 -0.578 RESID 154 (L): -0.615 -0.286 0.348 -0.673 -1.203 0.393 RESID 155 (L): 5.843 -0.490 1.982 1.327 0.313 0.994 RESID 156 (N): -1.225 0.076 0.826 -0.512 -0.020 0.159 RESID 157 (K): 0.369 0.073 1.261 0.626 1.282 0.338 RESID 158 (L): 0.352 -0.165 0.996 0.470 -0.389 0.588 RESID 159 (G): 2.338 ----- 0.817 0.864 ----- 0.583 RESID 160 (E): -1.083 0.043 -0.172 -0.891 0.465 -0.334 RESID 161 (K): 3.354 -0.218 0.342 1.749 0.712 -0.434 RESID 162 (Y): -1.011 0.059 -0.814 0.739 -0.742 0.513 RESID 163 (G): 0.539 ----- -1.042 1.214 ----- -0.023 RESID 164 (D): 0.875 0.172 -0.570 -0.511 -0.045 0.159 DATA CS_STAT_INFO N RMS: 3.516 ppm Count: 160 Average Difference: 0.777 +/- 3.440 ppm DATA CS_STAT_INFO HA RMS: 0.399 ppm Count: 174 Average Difference: 0.032 +/- 0.399 ppm DATA CS_STAT_INFO C RMS: 1.299 ppm Count: 159 Average Difference: 0.038 +/- 1.303 ppm DATA CS_STAT_INFO CA RMS: 1.328 ppm Count: 163 Average Difference: -0.198 +/- 1.318 ppm DATA CS_STAT_INFO CB RMS: 1.578 ppm Count: 150 Average Difference: -0.390 +/- 1.534 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 160 Average Difference: -0.194 +/- 0.540 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.100 115.100 119.086 -3.986 RESID 2 (S): HA 4.820 4.820 4.210 0.610 RESID 2 (S): CA 62.300 62.300 61.372 0.928 RESID 2 (S): CB 67.300 67.300 63.217 4.083 RESID 2 (S): H 8.350 8.350 8.083 0.267 RESID 3 (S): HA 3.860 3.860 4.559 -0.699 RESID 3 (S): CA 55.800 55.800 57.755 -1.955 RESID 3 (S): CB 61.300 61.300 62.988 -1.688 RESID 4 (G): N 110.700 110.700 109.547 1.153 RESID 4 (G): C 173.400 173.400 174.185 -0.785 RESID 4 (G): CA 45.100 45.100 45.509 -0.409 RESID 4 (G): H 8.320 8.320 7.945 0.375 RESID 5 (V): N 119.400 119.400 120.282 -0.882 RESID 5 (V): HA 4.200 4.200 4.112 0.088 RESID 5 (V): C 175.300 175.300 175.288 0.012 RESID 5 (V): CA 61.700 61.700 62.905 -1.205 RESID 5 (V): CB 33.100 33.100 32.456 0.644 RESID 5 (V): H 7.810 7.810 7.577 0.233 RESID 6 (M): N 124.000 124.000 128.345 -4.345 RESID 6 (M): HA 4.650 4.650 4.815 -0.165 RESID 6 (M): C 174.800 174.800 174.652 0.148 RESID 6 (M): CA 54.200 54.200 54.318 -0.117 RESID 6 (M): CB 36.000 36.000 36.358 -0.358 RESID 6 (M): H 8.180 8.180 8.677 -0.497 RESID 7 (V): N 122.400 122.400 117.983 4.417 RESID 7 (V): HA 4.090 4.090 4.415 -0.325 RESID 7 (V): C 175.500 175.500 175.000 0.500 RESID 7 (V): CA 62.300 62.300 59.635 2.665 RESID 7 (V): CB 32.500 32.500 32.429 0.070 RESID 7 (V): H 8.790 8.790 8.018 0.772 RESID 8 (D): N 131.400 131.400 126.068 5.332 RESID 8 (D): HA 4.710 4.710 4.915 -0.205 RESID 8 (D): C 175.800 175.800 175.836 -0.036 RESID 8 (D): CA 53.900 53.900 51.273 2.627 RESID 8 (D): CB 44.800 44.800 42.401 2.399 RESID 8 (D): H 8.800 8.800 8.624 0.176 RESID 9 (P): HA 4.480 4.480 4.258 0.222 RESID 9 (P): CA 63.000 63.000 64.696 -1.696 RESID 10 (D): N 116.700 116.700 117.466 -0.766 RESID 10 (D): HA 4.780 4.780 4.492 0.288 RESID 10 (D): C 179.100 179.100 178.278 0.822 RESID 10 (D): CA 56.200 56.200 56.136 0.064 RESID 10 (D): CB 40.700 40.700 40.992 -0.292 RESID 10 (D): H 9.060 9.060 9.170 -0.110 RESID 11 (V): N 122.600 122.600 119.078 3.522 RESID 11 (V): HA 3.630 3.630 3.604 0.026 RESID 11 (V): C 176.900 176.900 177.748 -0.848 RESID 11 (V): CA 67.400 67.400 66.385 1.015 RESID 11 (V): CB 31.100 31.100 31.412 -0.312 RESID 11 (V): H 8.510 8.510 7.486 1.024 RESID 12 (Q): N 117.400 117.400 118.032 -0.632 RESID 12 (Q): HA 4.030 4.030 4.141 -0.111 RESID 12 (Q): C 178.800 178.800 178.564 0.236 RESID 12 (Q): CA 59.800 59.800 59.119 0.681 RESID 12 (Q): CB 29.000 29.000 28.596 0.404 RESID 12 (Q): H 7.740 7.740 7.647 0.093 RESID 13 (T): N 113.600 113.600 116.807 -3.207 RESID 13 (T): HA 4.020 4.020 3.999 0.021 RESID 13 (T): C 177.600 177.600 177.001 0.599 RESID 13 (T): CA 66.100 66.100 66.608 -0.508 RESID 13 (T): CB 68.400 68.400 68.278 0.122 RESID 13 (T): H 7.910 7.910 7.820 0.090 RESID 14 (S): N 118.100 118.100 117.174 0.926 RESID 14 (S): HA 4.330 4.330 4.360 -0.030 RESID 14 (S): C 175.900 175.900 176.247 -0.347 RESID 14 (S): CA 63.400 63.400 61.882 1.518 RESID 14 (S): CB 62.300 62.300 62.741 -0.441 RESID 14 (S): H 8.630 8.630 7.955 0.675 RESID 15 (F): N 122.400 122.400 120.548 1.852 RESID 15 (F): HA 4.260 4.260 4.439 -0.179 RESID 15 (F): C 178.900 178.900 177.527 1.373 RESID 15 (F): CA 62.200 62.200 60.143 2.057 RESID 15 (F): CB 40.000 40.000 38.277 1.723 RESID 15 (F): H 8.280 8.280 7.108 1.172 RESID 16 (Q): N 121.400 121.400 119.517 1.883 RESID 16 (Q): HA 3.970 3.970 4.147 -0.177 RESID 16 (Q): C 177.600 177.600 178.512 -0.912 RESID 16 (Q): CA 59.400 59.400 58.725 0.675 RESID 16 (Q): CB 28.100 28.100 28.060 0.040 RESID 16 (Q): H 8.600 8.600 7.881 0.719 RESID 17 (K): N 117.000 117.000 118.296 -1.296 RESID 17 (K): HA 4.180 4.180 4.237 -0.057 RESID 17 (K): C 175.200 175.200 179.425 -4.225 RESID 17 (K): CA 58.800 58.800 58.809 -0.009 RESID 17 (K): CB 33.300 33.300 32.113 1.187 RESID 17 (K): H 7.440 7.440 7.686 -0.246 RESID 18 (L): N 118.900 118.900 122.578 -3.678 RESID 18 (L): HA 4.440 4.440 4.617 -0.177 RESID 18 (L): C 173.600 173.600 178.665 -5.065 RESID 18 (L): CA 57.200 57.200 57.252 -0.052 RESID 18 (L): CB 44.200 44.200 42.357 1.843 RESID 18 (L): H 7.510 7.510 7.840 -0.330 RESID 19 (S): N 110.200 110.200 113.483 -3.283 RESID 19 (S): HA 3.980 3.980 4.409 -0.429 RESID 19 (S): C 174.400 174.400 175.202 -0.802 RESID 19 (S): CA 59.500 59.500 61.081 -1.581 RESID 19 (S): CB 65.200 65.200 63.224 1.976 RESID 19 (S): H 7.860 7.860 8.069 -0.209 RESID 20 (E): N 120.500 120.500 118.094 2.406 RESID 20 (E): HA 4.530 4.530 4.555 -0.025 RESID 20 (E): C 176.100 176.100 176.460 -0.360 RESID 20 (E): CA 55.400 55.400 55.350 0.050 RESID 20 (E): CB 31.700 31.700 30.817 0.883 RESID 20 (E): H 7.990 7.990 7.580 0.410 RESID 21 (G): N 107.000 107.000 107.535 -0.535 RESID 21 (G): C 175.400 175.400 172.745 2.655 RESID 21 (G): CA 46.800 46.800 45.375 1.425 RESID 21 (G): H 8.480 8.480 7.379 1.101 RESID 22 (R): N 124.100 124.100 119.078 5.022 RESID 22 (R): HA 4.130 4.130 4.694 -0.564 RESID 22 (R): C 175.900 175.900 176.965 -1.065 RESID 22 (R): CA 56.900 56.900 55.619 1.281 RESID 22 (R): CB 29.900 29.900 30.954 -1.054 RESID 22 (R): H 8.680 8.680 8.729 -0.049 RESID 23 (K): N 117.800 117.800 118.900 -1.100 RESID 23 (K): HA 3.950 3.950 4.240 -0.290 RESID 23 (K): C 176.200 176.200 177.412 -1.212 RESID 23 (K): CA 57.200 57.200 58.902 -1.702 RESID 23 (K): CB 29.900 29.900 32.079 -2.179 RESID 23 (K): H 8.130 8.130 8.289 -0.159 RESID 24 (E): N 117.900 117.900 119.278 -1.378 RESID 24 (E): HA 3.910 3.910 4.026 -0.116 RESID 24 (E): C 177.500 177.500 175.277 2.223 RESID 24 (E): CA 58.500 58.500 57.593 0.907 RESID 24 (E): CB 30.900 30.900 29.385 1.515 RESID 24 (E): H 8.170 8.170 8.870 -0.700 RESID 25 (Y): N 113.100 113.100 118.266 -5.166 RESID 25 (Y): HA 4.530 4.530 4.724 -0.194 RESID 25 (Y): C 173.600 173.600 175.139 -1.539 RESID 25 (Y): CA 55.300 55.300 57.216 -1.916 RESID 25 (Y): CB 40.200 40.200 40.032 0.168 RESID 25 (Y): H 6.950 6.950 7.745 -0.795 RESID 26 (R): N 120.500 120.500 123.799 -3.299 RESID 26 (R): HA 4.660 4.660 4.343 0.317 RESID 26 (R): C 174.600 174.600 176.039 -1.439 RESID 26 (R): CA 54.000 54.000 57.165 -3.165 RESID 26 (R): CB 31.500 31.500 31.282 0.218 RESID 26 (R): H 9.450 9.450 8.712 0.738 RESID 27 (Y): N 109.700 109.700 112.098 -2.398 RESID 27 (Y): HA 4.930 4.930 4.952 -0.022 RESID 27 (Y): C 172.700 172.700 174.044 -1.344 RESID 27 (Y): CA 56.200 56.200 56.526 -0.326 RESID 27 (Y): CB 40.800 40.800 40.535 0.265 RESID 27 (Y): H 7.450 7.450 7.382 0.068 RESID 28 (I): N 117.400 117.400 122.300 -4.900 RESID 28 (I): HA 4.780 4.780 4.461 0.319 RESID 28 (I): C 174.400 174.400 173.568 0.832 RESID 28 (I): CA 60.200 60.200 60.238 -0.038 RESID 28 (I): CB 43.300 43.300 42.792 0.508 RESID 28 (I): H 8.750 8.750 8.610 0.140 RESID 29 (I): N 125.100 125.100 127.775 -2.675 RESID 29 (I): HA 4.670 4.670 5.444 -0.774 RESID 29 (I): C 174.600 174.600 173.386 1.214 RESID 29 (I): CA 60.800 60.800 59.441 1.359 RESID 29 (I): CB 40.500 40.500 41.410 -0.910 RESID 29 (I): H 9.180 9.180 7.991 1.189 RESID 30 (F): N 126.100 126.100 128.471 -2.371 RESID 30 (F): HA 5.760 5.760 5.835 -0.075 RESID 30 (F): C 174.100 174.100 175.035 -0.935 RESID 30 (F): CA 55.900 55.900 56.412 -0.512 RESID 30 (F): CB 42.300 42.300 42.744 -0.444 RESID 30 (F): H 9.650 9.650 9.753 -0.103 RESID 31 (K): N 118.900 118.900 121.264 -2.364 RESID 31 (K): HA 5.320 5.320 5.615 -0.295 RESID 31 (K): C 173.000 173.000 174.500 -1.500 RESID 31 (K): CA 53.800 53.800 54.950 -1.150 RESID 31 (K): CB 38.100 38.100 37.602 0.498 RESID 31 (K): H 8.990 8.990 9.409 -0.419 RESID 32 (I): N 120.500 120.500 125.069 -4.569 RESID 32 (I): HA 4.780 4.780 5.081 -0.301 RESID 32 (I): C 175.200 175.200 173.729 1.471 RESID 32 (I): CA 60.700 60.700 59.343 1.357 RESID 32 (I): CB 41.300 41.300 40.922 0.378 RESID 32 (I): H 8.420 8.420 8.645 -0.225 RESID 33 (D): N 130.100 130.100 129.323 0.777 RESID 33 (D): HA 4.880 4.880 4.867 0.013 RESID 33 (D): C 175.300 175.300 177.555 -2.255 RESID 33 (D): CA 53.500 53.500 53.004 0.496 RESID 33 (D): CB 44.500 44.500 43.291 1.209 RESID 33 (D): H 9.270 9.270 8.355 0.915 RESID 34 (E): N 123.600 123.600 124.932 -1.332 RESID 34 (E): HA 3.730 3.730 4.107 -0.377 RESID 34 (E): C 175.000 175.000 176.893 -1.893 RESID 34 (E): CA 58.200 58.200 58.954 -0.754 RESID 34 (E): CB 27.500 27.500 29.434 -1.934 RESID 34 (E): H 9.040 9.040 8.929 0.111 RESID 35 (N): N 114.200 114.200 117.714 -3.514 RESID 35 (N): HA 4.380 4.380 4.628 -0.248 RESID 35 (N): C 173.500 173.500 175.241 -1.741 RESID 35 (N): CA 53.700 53.700 54.584 -0.884 RESID 35 (N): CB 38.500 38.500 39.716 -1.216 RESID 35 (N): H 8.570 8.570 8.434 0.136 RESID 36 (K): N 118.400 118.400 120.600 -2.200 RESID 36 (K): HA 5.340 5.340 4.549 0.791 RESID 36 (K): C 174.900 174.900 176.880 -1.980 RESID 36 (K): CA 54.500 54.500 54.549 -0.049 RESID 36 (K): CB 36.100 36.100 32.339 3.761 RESID 36 (K): H 7.750 7.750 7.848 -0.098 RESID 37 (V): N 122.900 122.900 123.134 -0.234 RESID 37 (V): HA 4.550 4.550 4.234 0.316 RESID 37 (V): C 174.600 174.600 174.143 0.457 RESID 37 (V): CA 62.000 62.000 61.639 0.361 RESID 37 (V): CB 32.300 32.300 29.603 2.697 RESID 37 (V): H 8.790 8.790 8.889 -0.099 RESID 38 (I): N 119.600 119.600 122.150 -2.550 RESID 38 (I): HA 4.880 4.880 5.329 -0.449 RESID 38 (I): C 176.200 176.200 176.022 0.178 RESID 38 (I): CA 59.300 59.300 59.077 0.223 RESID 38 (I): CB 42.800 42.800 42.882 -0.082 RESID 38 (I): H 9.230 9.230 8.012 1.218 RESID 39 (V): N 121.300 121.300 125.349 -4.049 RESID 39 (V): HA 3.850 3.850 4.365 -0.515 RESID 39 (V): C 175.300 175.300 175.921 -0.621 RESID 39 (V): CA 63.900 63.900 62.756 1.144 RESID 39 (V): CB 32.100 32.100 30.869 1.231 RESID 39 (V): H 9.070 9.070 8.307 0.763 RESID 40 (E): N 131.200 131.200 127.226 3.974 RESID 40 (E): HA 4.270 4.270 4.685 -0.415 RESID 40 (E): C 176.000 176.000 174.807 1.193 RESID 40 (E): CA 57.200 57.200 54.520 2.680 RESID 40 (E): CB 32.300 32.300 31.924 0.376 RESID 40 (E): H 9.230 9.230 8.976 0.254 RESID 41 (A): N 118.100 118.100 125.078 -6.978 RESID 41 (A): HA 4.440 4.440 3.864 0.576 RESID 41 (A): C 173.300 173.300 176.118 -2.818 RESID 41 (A): CA 52.000 52.000 50.872 1.128 RESID 41 (A): CB 21.800 21.800 18.881 2.919 RESID 41 (A): H 7.670 7.670 8.467 -0.797 RESID 42 (A): N 127.600 127.600 128.045 -0.445 RESID 42 (A): HA 4.520 4.520 4.818 -0.298 RESID 42 (A): C 174.900 174.900 175.731 -0.831 RESID 42 (A): CA 51.700 51.700 50.545 1.155 RESID 42 (A): CB 19.100 19.100 22.311 -3.211 RESID 42 (A): H 8.480 8.480 8.672 -0.192 RESID 43 (V): N 124.900 124.900 118.651 6.249 RESID 43 (V): HA 4.350 4.350 4.358 -0.008 RESID 43 (V): C 176.100 176.100 175.402 0.698 RESID 43 (V): CA 62.100 62.100 61.046 1.054 RESID 43 (V): CB 34.300 34.300 32.184 2.116 RESID 43 (V): H 7.820 7.820 8.224 -0.404 RESID 44 (T): N 119.400 119.400 117.777 1.623 RESID 44 (T): HA 4.800 4.800 4.481 0.319 RESID 44 (T): C 174.300 174.300 175.696 -1.396 RESID 44 (T): CA 60.300 60.300 61.068 -0.768 RESID 44 (T): CB 71.200 71.200 70.204 0.996 RESID 44 (T): H 8.670 8.670 8.122 0.548 RESID 45 (Q): N 119.800 119.800 118.494 1.306 RESID 45 (Q): HA 4.010 4.010 4.216 -0.206 RESID 45 (Q): C 179.600 179.600 177.596 2.004 RESID 45 (Q): CA 59.000 59.000 58.289 0.711 RESID 45 (Q): CB 27.600 27.600 28.313 -0.713 RESID 45 (Q): H 8.660 8.660 9.259 -0.599 RESID 46 (D): N 117.300 117.300 120.920 -3.620 RESID 46 (D): HA 4.390 4.390 4.256 0.134 RESID 46 (D): C 178.900 178.900 176.926 1.974 RESID 46 (D): CA 57.100 57.100 57.066 0.034 RESID 46 (D): CB 40.800 40.800 39.826 0.974 RESID 46 (D): H 8.430 8.430 8.259 0.171 RESID 47 (Q): N 118.900 118.900 117.734 1.166 RESID 47 (Q): HA 4.030 4.030 4.563 -0.533 RESID 47 (Q): C 178.000 178.000 178.053 -0.053 RESID 47 (Q): CA 57.800 57.800 57.805 -0.005 RESID 47 (Q): CB 29.100 29.100 28.481 0.619 RESID 47 (Q): H 7.830 7.830 7.642 0.188 RESID 48 (L): N 118.100 118.100 120.105 -2.005 RESID 48 (L): HA 4.180 4.180 4.247 -0.067 RESID 48 (L): C 177.600 177.600 178.788 -1.188 RESID 48 (L): CA 56.300 56.300 56.328 -0.028 RESID 48 (L): CB 43.100 43.100 41.655 1.445 RESID 48 (L): H 7.560 7.560 7.906 -0.346 RESID 49 (G): N 105.600 105.600 107.089 -1.489 RESID 49 (G): C 174.700 174.700 174.547 0.153 RESID 49 (G): CA 47.000 47.000 45.486 1.514 RESID 49 (G): H 7.570 7.570 7.530 0.040 RESID 50 (I): N 117.700 117.700 122.357 -4.657 RESID 50 (I): HA 4.340 4.340 4.415 -0.075 RESID 50 (I): C 176.500 176.500 174.411 2.089 RESID 50 (I): CA 59.900 59.900 60.351 -0.451 RESID 50 (I): CB 38.900 38.900 40.026 -1.126 RESID 50 (I): H 7.940 7.940 7.588 0.352 RESID 51 (T): N 117.500 117.500 124.627 -7.127 RESID 51 (T): HA 4.420 4.420 4.534 -0.114 RESID 51 (T): C 174.900 174.900 175.284 -0.384 RESID 51 (T): CA 61.700 61.700 62.706 -1.006 RESID 51 (T): CB 69.900 69.900 69.219 0.681 RESID 51 (T): H 8.480 8.480 8.585 -0.105 RESID 52 (G): N 111.200 111.200 116.396 -5.196 RESID 52 (G): C 172.700 172.700 172.528 0.172 RESID 52 (G): CA 44.600 44.600 44.725 -0.125 RESID 52 (G): H 8.080 8.080 8.635 -0.555 RESID 53 (D): N 120.800 120.800 119.840 0.960 RESID 53 (D): HA 4.660 4.660 4.810 -0.150 RESID 53 (D): C 177.800 177.800 175.010 2.790 RESID 53 (D): CA 53.900 53.900 52.995 0.905 RESID 53 (D): CB 42.700 42.700 43.215 -0.515 RESID 53 (D): H 8.490 8.490 8.212 0.278 RESID 54 (D): N 124.100 124.100 119.042 5.058 RESID 54 (D): HA 4.630 4.630 4.526 0.104 RESID 54 (D): C 177.100 177.100 177.186 -0.086 RESID 54 (D): CA 56.600 56.600 54.478 2.122 RESID 54 (D): CB 42.800 42.800 41.550 1.250 RESID 54 (D): H 8.500 8.500 8.460 0.040 RESID 55 (Y): N 114.900 114.900 118.132 -3.232 RESID 55 (Y): HA 4.560 4.560 4.505 0.055 RESID 55 (Y): C 178.900 178.900 177.257 1.643 RESID 55 (Y): CA 62.400 62.400 60.252 2.148 RESID 55 (Y): CB 37.300 37.300 37.417 -0.117 RESID 55 (Y): H 8.350 8.350 8.103 0.247 RESID 56 (D): N 119.600 119.600 118.578 1.022 RESID 56 (D): HA 4.560 4.560 4.553 0.007 RESID 56 (D): C 177.300 177.300 176.590 0.710 RESID 56 (D): CA 57.200 57.200 56.227 0.973 RESID 56 (D): CB 40.600 40.600 40.534 0.066 RESID 56 (D): H 8.320 8.320 7.802 0.518 RESID 57 (D): N 116.600 116.600 119.440 -2.840 RESID 57 (D): HA 4.940 4.940 4.641 0.299 RESID 57 (D): C 178.100 178.100 177.441 0.659 RESID 57 (D): CA 52.400 52.400 55.648 -3.248 RESID 57 (D): CB 41.100 41.100 42.414 -1.314 RESID 57 (D): H 7.740 7.740 8.005 -0.265 RESID 58 (S): N 117.600 117.600 113.390 4.210 RESID 58 (S): HA 4.800 4.800 4.760 0.040 RESID 58 (S): C 174.600 174.600 174.779 -0.179 RESID 58 (S): CA 60.200 60.200 58.678 1.522 RESID 58 (S): CB 63.000 63.000 65.564 -2.564 RESID 58 (S): H 8.130 8.130 8.184 -0.054 RESID 59 (S): N 105.400 105.400 116.528 -11.128 RESID 59 (S): HA 4.580 4.580 4.186 0.394 RESID 59 (S): C 173.200 173.200 175.584 -2.384 RESID 59 (S): CA 60.500 60.500 61.960 -1.460 RESID 59 (S): CB 66.100 66.100 61.388 4.712 RESID 59 (S): H 9.010 9.010 8.597 0.413 RESID 60 (K): N 123.100 123.100 123.342 -0.242 RESID 60 (K): HA 4.080 4.080 4.020 0.060 RESID 60 (K): C 176.500 176.500 178.342 -1.842 RESID 60 (K): CA 61.000 61.000 59.180 1.820 RESID 60 (K): CB 32.800 32.800 32.500 0.300 RESID 60 (K): H 7.450 7.450 8.262 -0.812 RESID 61 (A): N 120.700 120.700 119.792 0.908 RESID 61 (A): HA 4.130 4.130 4.218 -0.088 RESID 61 (A): C 181.800 181.800 179.753 2.047 RESID 61 (A): CA 55.500 55.500 54.742 0.758 RESID 61 (A): CB 17.900 17.900 18.084 -0.184 RESID 61 (A): H 8.800 8.800 7.942 0.858 RESID 62 (A): N 119.900 119.900 121.202 -1.302 RESID 62 (A): HA 4.040 4.040 4.060 -0.020 RESID 62 (A): C 178.600 178.600 178.938 -0.338 RESID 62 (A): CA 55.400 55.400 54.418 0.982 RESID 62 (A): CB 19.700 19.700 18.707 0.993 RESID 62 (A): H 8.760 8.760 7.679 1.081 RESID 63 (F): N 120.400 120.400 117.623 2.777 RESID 63 (F): HA 3.660 3.660 4.098 -0.438 RESID 63 (F): C 177.300 177.300 178.400 -1.100 RESID 63 (F): CA 62.200 62.200 62.099 0.101 RESID 63 (F): CB 39.600 39.600 39.049 0.551 RESID 63 (F): H 9.380 9.380 7.784 1.596 RESID 64 (D): N 119.700 119.700 118.047 1.653 RESID 64 (D): HA 4.410 4.410 4.594 -0.184 RESID 64 (D): C 180.200 180.200 178.311 1.889 RESID 64 (D): CA 57.700 57.700 57.434 0.266 RESID 64 (D): CB 39.600 39.600 40.452 -0.852 RESID 64 (D): H 9.180 9.180 8.432 0.748 RESID 65 (K): N 119.800 119.800 119.685 0.115 RESID 65 (K): HA 4.080 4.080 4.196 -0.116 RESID 65 (K): C 179.100 179.100 177.894 1.206 RESID 65 (K): CA 59.600 59.600 58.181 1.419 RESID 65 (K): CB 32.500 32.500 31.401 1.099 RESID 65 (K): H 7.420 7.420 7.567 -0.147 RESID 66 (F): N 123.400 123.400 121.955 1.445 RESID 66 (F): HA 4.340 4.340 4.212 0.128 RESID 66 (F): C 175.900 175.900 177.028 -1.128 RESID 66 (F): CA 59.900 59.900 60.275 -0.375 RESID 66 (F): CB 38.300 38.300 39.166 -0.867 RESID 66 (F): H 8.000 8.000 7.939 0.061 RESID 67 (V): N 120.200 120.200 119.218 0.982 RESID 67 (V): HA 2.600 2.600 3.735 -1.135 RESID 67 (V): C 177.700 177.700 177.395 0.305 RESID 67 (V): CA 67.100 67.100 64.716 2.384 RESID 67 (V): CB 31.700 31.700 31.972 -0.272 RESID 67 (V): H 8.500 8.500 7.620 0.880 RESID 68 (E): N 118.300 118.300 120.892 -2.592 RESID 68 (E): HA 3.800 3.800 3.947 -0.147 RESID 68 (E): C 178.800 178.800 178.101 0.699 RESID 68 (E): CA 59.500 59.500 59.356 0.144 RESID 68 (E): CB 29.400 29.400 29.242 0.158 RESID 68 (E): H 7.510 7.510 7.845 -0.335 RESID 69 (D): N 121.400 121.400 118.628 2.772 RESID 69 (D): HA 4.360 4.360 4.498 -0.138 RESID 69 (D): C 178.100 178.100 178.184 -0.084 RESID 69 (D): CA 56.500 56.500 56.325 0.175 RESID 69 (D): CB 40.900 40.900 40.676 0.224 RESID 69 (D): H 7.750 7.750 7.494 0.256 RESID 70 (V): N 117.600 117.600 119.645 -2.045 RESID 70 (V): HA 3.050 3.050 3.468 -0.418 RESID 70 (V): C 179.900 179.900 177.117 2.783 RESID 70 (V): CA 67.500 67.500 65.491 2.009 RESID 70 (V): CB 32.400 32.400 31.544 0.856 RESID 70 (V): H 8.230 8.230 7.639 0.591 RESID 71 (K): N 120.900 120.900 119.425 1.475 RESID 71 (K): HA 3.450 3.450 3.951 -0.501 RESID 71 (K): C 177.700 177.700 178.301 -0.601 RESID 71 (K): CA 61.900 61.900 58.796 3.104 RESID 71 (K): CB 32.400 32.400 30.939 1.461 RESID 71 (K): H 8.900 8.900 7.755 1.145 RESID 72 (S): N 114.200 114.200 116.867 -2.667 RESID 72 (S): HA 4.340 4.340 4.133 0.207 RESID 72 (S): C 178.300 178.300 176.538 1.762 RESID 72 (S): CA 61.500 61.500 61.482 0.018 RESID 72 (S): CB 63.000 63.000 62.725 0.275 RESID 72 (S): H 8.000 8.000 8.473 -0.473 RESID 73 (R): N 119.700 119.700 120.765 -1.065 RESID 73 (R): HA 4.160 4.160 3.960 0.200 RESID 73 (R): C 177.000 177.000 177.637 -0.637 RESID 73 (R): CA 58.700 58.700 59.622 -0.922 RESID 73 (R): CB 30.300 30.300 30.213 0.087 RESID 73 (R): H 8.430 8.430 7.885 0.545 RESID 74 (T): N 103.500 103.500 110.171 -6.671 RESID 74 (T): HA 4.210 4.210 4.462 -0.252 RESID 74 (T): C 173.500 173.500 175.631 -2.131 RESID 74 (T): CA 60.300 60.300 62.620 -2.320 RESID 74 (T): CB 70.100 70.100 69.432 0.668 RESID 74 (T): H 7.400 7.400 7.772 -0.372 RESID 75 (D): N 121.300 121.300 123.260 -1.960 RESID 75 (D): HA 4.280 4.280 4.504 -0.224 RESID 75 (D): C 176.500 176.500 177.270 -0.770 RESID 75 (D): CA 55.300 55.300 56.165 -0.865 RESID 75 (D): CB 38.400 38.400 41.292 -2.892 RESID 75 (D): H 7.900 7.900 8.335 -0.435 RESID 76 (N): N 116.400 116.400 118.299 -1.899 RESID 76 (N): HA 4.000 4.000 4.805 -0.805 RESID 76 (N): C 173.600 173.600 175.215 -1.615 RESID 76 (N): CA 54.000 54.000 52.696 1.304 RESID 76 (N): CB 36.600 36.600 39.005 -2.405 RESID 76 (N): H 9.070 9.070 7.906 1.164 RESID 77 (L): N 112.300 112.300 115.154 -2.854 RESID 77 (L): HA 3.670 3.670 3.842 -0.172 RESID 77 (L): C 175.200 175.200 176.189 -0.989 RESID 77 (L): CA 55.900 55.900 57.197 -1.297 RESID 77 (L): CB 37.900 37.900 40.144 -2.244 RESID 77 (L): H 7.840 7.840 7.494 0.346 RESID 78 (T): N 106.000 106.000 116.233 -10.233 RESID 78 (T): HA 4.220 4.220 4.601 -0.381 RESID 78 (T): C 172.200 172.200 172.326 -0.126 RESID 78 (T): CA 60.600 60.600 61.872 -1.272 RESID 78 (T): CB 69.300 69.300 70.110 -0.810 RESID 78 (T): H 8.240 8.240 7.836 0.404 RESID 79 (D): N 118.600 118.600 122.983 -4.383 RESID 79 (D): HA 4.730 4.730 4.873 -0.143 RESID 79 (D): C 173.000 173.000 174.261 -1.261 RESID 79 (D): CA 51.500 51.500 52.666 -1.166 RESID 79 (D): CB 44.300 44.300 43.310 0.990 RESID 79 (D): H 7.490 7.490 7.818 -0.328 RESID 80 (C): N 115.900 115.900 118.727 -2.827 RESID 80 (C): HA 4.470 4.470 4.411 0.059 RESID 80 (C): C 174.000 174.000 173.491 0.509 RESID 80 (C): CA 56.300 56.300 58.245 -1.945 RESID 80 (C): CB 29.500 29.500 30.480 -0.980 RESID 80 (C): H 8.480 8.480 8.271 0.209 RESID 81 (R): N 115.600 115.600 122.384 -6.784 RESID 81 (R): HA 4.680 4.680 5.223 -0.543 RESID 81 (R): C 175.500 175.500 174.428 1.072 RESID 81 (R): CA 54.200 54.200 53.901 0.299 RESID 81 (R): CB 39.000 39.000 34.135 4.865 RESID 81 (R): H 8.380 8.380 8.653 -0.273 RESID 82 (Y): N 114.200 114.200 121.225 -7.025 RESID 82 (Y): HA 5.780 5.780 4.882 0.898 RESID 82 (Y): C 175.200 175.200 174.593 0.607 RESID 82 (Y): CA 55.200 55.200 56.716 -1.516 RESID 82 (Y): CB 42.200 42.200 42.413 -0.213 RESID 82 (Y): H 8.170 8.170 9.307 -1.137 RESID 83 (A): N 121.300 121.300 125.859 -4.559 RESID 83 (A): HA 5.730 5.730 5.218 0.512 RESID 83 (A): C 175.900 175.900 175.368 0.532 RESID 83 (A): CA 52.000 52.000 50.626 1.374 RESID 83 (A): CB 24.300 24.300 21.680 2.620 RESID 83 (A): H 8.780 8.780 9.182 -0.402 RESID 84 (V): N 111.700 111.700 124.464 -12.764 RESID 84 (V): HA 6.180 6.180 5.338 0.842 RESID 84 (V): C 176.900 176.900 174.658 2.242 RESID 84 (V): CA 58.800 58.800 61.739 -2.939 RESID 84 (V): CB 35.600 35.600 34.945 0.655 RESID 84 (V): H 9.150 9.150 8.873 0.277 RESID 85 (F): N 121.600 121.600 122.586 -0.986 RESID 85 (F): HA 4.710 4.710 5.051 -0.341 RESID 85 (F): C 176.500 176.500 172.868 3.632 RESID 85 (F): CA 57.200 57.200 56.807 0.393 RESID 85 (F): CB 43.900 43.900 41.871 2.029 RESID 85 (F): H 8.780 8.780 8.043 0.737 RESID 86 (D): N 126.700 126.700 120.587 6.113 RESID 86 (D): HA 4.830 4.830 4.772 0.058 RESID 86 (D): C 171.800 171.800 174.885 -3.085 RESID 86 (D): CA 54.300 54.300 53.314 0.986 RESID 86 (D): CB 40.300 40.300 42.890 -2.590 RESID 86 (D): H 7.490 7.490 8.825 -1.335 RESID 87 (F): N 135.000 135.000 126.906 8.094 RESID 87 (F): HA 3.980 3.980 4.740 -0.760 RESID 87 (F): C 173.600 173.600 174.120 -0.520 RESID 87 (F): CA 59.700 59.700 56.288 3.412 RESID 87 (F): CB 42.900 42.900 42.640 0.260 RESID 87 (F): H 9.600 9.600 8.502 1.099 RESID 88 (K): N 127.700 127.700 128.775 -1.075 RESID 88 (K): HA 5.260 5.260 4.529 0.731 RESID 88 (K): C 176.200 176.200 174.801 1.399 RESID 88 (K): CA 55.500 55.500 56.012 -0.512 RESID 88 (K): CB 33.100 33.100 31.853 1.247 RESID 88 (K): H 7.550 7.550 8.104 -0.554 RESID 89 (F): N 119.700 119.700 122.938 -3.238 RESID 89 (F): HA 5.290 5.290 4.684 0.606 RESID 89 (F): C 172.100 172.100 173.379 -1.279 RESID 89 (F): CA 56.300 56.300 55.363 0.937 RESID 89 (F): CB 40.200 40.200 40.782 -0.582 RESID 89 (F): H 9.600 9.600 8.748 0.852 RESID 90 (T): N 111.800 111.800 109.716 2.084 RESID 90 (T): HA 5.170 5.170 5.221 -0.051 RESID 90 (T): C 174.100 174.100 174.203 -0.103 RESID 90 (T): CA 60.500 60.500 59.848 0.652 RESID 90 (T): CB 71.200 71.200 71.932 -0.732 RESID 90 (T): H 8.170 8.170 8.109 0.061 RESID 91 (C): N 121.300 121.300 118.773 2.527 RESID 91 (C): HA 4.880 4.880 4.783 0.097 RESID 91 (C): C 173.600 173.600 174.699 -1.099 RESID 91 (C): CA 57.200 57.200 57.722 -0.522 RESID 91 (C): CB 30.300 30.300 30.608 -0.308 RESID 91 (C): H 8.810 8.810 8.220 0.590 RESID 92 (S): N 120.800 120.800 115.967 4.833 RESID 92 (S): HA 4.180 4.180 4.472 -0.292 RESID 92 (S): C 173.600 173.600 174.447 -0.847 RESID 92 (S): CA 58.300 58.300 58.445 -0.145 RESID 92 (S): CB 64.000 64.000 63.367 0.633 RESID 92 (S): H 8.960 8.960 9.368 -0.408 RESID 93 (R): N 123.600 123.600 130.154 -6.554 RESID 93 (R): HA 4.710 4.710 4.557 0.153 RESID 93 (R): C 176.300 176.300 174.970 1.330 RESID 93 (R): CA 54.800 54.800 55.131 -0.331 RESID 93 (R): CB 32.800 32.800 28.245 4.555 RESID 93 (R): H 8.140 8.140 8.769 -0.629 RESID 94 (V): N 124.700 124.700 124.534 0.166 RESID 94 (V): HA 3.850 3.850 4.346 -0.496 RESID 94 (V): C 177.400 177.400 176.144 1.256 RESID 94 (V): CA 64.300 64.300 61.205 3.095 RESID 94 (V): CB 31.900 31.900 32.662 -0.762 RESID 94 (V): H 8.880 8.880 7.979 0.901 RESID 95 (G): N 115.100 115.100 117.891 -2.791 RESID 95 (G): C 174.100 174.100 173.840 0.260 RESID 95 (G): CA 45.800 45.800 45.842 -0.042 RESID 95 (G): H 8.900 8.900 9.004 -0.104 RESID 96 (A): N 123.000 123.000 125.920 -2.920 RESID 96 (A): HA 4.520 4.520 4.630 -0.110 RESID 96 (A): C 177.500 177.500 176.695 0.805 RESID 96 (A): CA 52.100 52.100 51.120 0.980 RESID 96 (A): CB 20.300 20.300 20.565 -0.265 RESID 96 (A): H 8.070 8.070 7.914 0.156 RESID 97 (G): N 107.800 107.800 105.742 2.058 RESID 97 (G): C 174.000 174.000 173.859 0.141 RESID 97 (G): CA 45.300 45.300 44.358 0.942 RESID 97 (G): H 8.270 8.270 8.432 -0.162 RESID 98 (T): N 115.600 115.600 119.879 -4.279 RESID 98 (T): HA 4.720 4.720 4.241 0.479 RESID 98 (T): C 174.300 174.300 174.037 0.263 RESID 98 (T): CA 61.900 61.900 62.566 -0.666 RESID 98 (T): CB 70.400 70.400 69.232 1.168 RESID 98 (T): H 8.330 8.330 8.426 -0.096 RESID 99 (S): N 119.900 119.900 121.186 -1.286 RESID 99 (S): HA 4.660 4.660 4.534 0.126 RESID 99 (S): C 173.000 173.000 172.888 0.112 RESID 99 (S): CA 57.700 57.700 58.529 -0.829 RESID 99 (S): CB 65.300 65.300 64.573 0.727 RESID 99 (S): H 8.760 8.760 8.540 0.220 RESID 100 (K): N 123.800 123.800 121.150 2.650 RESID 100 (K): HA 4.260 4.260 4.903 -0.643 RESID 100 (K): C 175.600 175.600 174.786 0.814 RESID 100 (K): CA 56.900 56.900 55.208 1.692 RESID 100 (K): CB 33.000 33.000 33.107 -0.107 RESID 100 (K): H 8.280 8.280 8.257 0.023 RESID 101 (M): N 123.200 123.200 122.417 0.783 RESID 101 (M): HA 4.510 4.510 4.736 -0.226 RESID 101 (M): C 172.700 172.700 173.741 -1.041 RESID 101 (M): CA 54.600 54.600 54.345 0.255 RESID 101 (M): CB 35.900 35.900 37.968 -2.068 RESID 101 (M): H 8.910 8.910 8.074 0.836 RESID 102 (D): N 119.000 119.000 118.635 0.365 RESID 102 (D): HA 5.690 5.690 4.885 0.805 RESID 102 (D): C 175.600 175.600 175.078 0.522 RESID 102 (D): CA 52.500 52.500 53.273 -0.773 RESID 102 (D): CB 42.700 42.700 41.395 1.305 RESID 102 (D): H 8.030 8.030 8.370 -0.340 RESID 103 (K): N 122.100 122.100 123.871 -1.771 RESID 103 (K): HA 4.810 4.810 4.717 0.093 RESID 103 (K): C 174.400 174.400 175.549 -1.149 RESID 103 (K): CA 53.400 53.400 54.069 -0.669 RESID 103 (K): CB 36.500 36.500 34.968 1.532 RESID 103 (K): H 9.340 9.340 8.655 0.685 RESID 104 (I): N 123.500 123.500 128.345 -4.845 RESID 104 (I): HA 3.780 3.780 4.349 -0.569 RESID 104 (I): C 175.900 175.900 174.725 1.175 RESID 104 (I): CA 61.700 61.700 61.686 0.014 RESID 104 (I): CB 37.700 37.700 38.868 -1.169 RESID 104 (I): H 8.810 8.810 8.894 -0.084 RESID 105 (I): N 119.200 119.200 124.254 -5.054 RESID 105 (I): HA 5.310 5.310 4.668 0.642 RESID 105 (I): C 174.200 174.200 173.516 0.684 RESID 105 (I): CA 59.700 59.700 58.625 1.075 RESID 105 (I): CB 39.800 39.800 40.734 -0.934 RESID 105 (I): H 8.130 8.130 8.570 -0.440 RESID 106 (F): N 125.800 125.800 122.833 2.967 RESID 106 (F): HA 5.680 5.680 5.548 0.132 RESID 106 (F): C 173.500 173.500 173.261 0.239 RESID 106 (F): CA 56.000 56.000 55.773 0.227 RESID 106 (F): CB 43.000 43.000 42.636 0.364 RESID 106 (F): H 9.570 9.570 8.929 0.641 RESID 107 (L): N 125.900 125.900 124.259 1.641 RESID 107 (L): HA 5.300 5.300 5.172 0.128 RESID 107 (L): C 174.600 174.600 175.016 -0.416 RESID 107 (L): CA 53.300 53.300 52.645 0.655 RESID 107 (L): CB 44.400 44.400 44.975 -0.575 RESID 107 (L): H 9.320 9.320 8.539 0.781 RESID 108 (Q): N 124.800 124.800 121.807 2.993 RESID 108 (Q): HA 4.670 4.670 4.384 0.286 RESID 108 (Q): C 173.900 173.900 174.877 -0.977 RESID 108 (Q): CA 55.500 55.500 54.656 0.844 RESID 108 (Q): CB 30.200 30.200 29.520 0.680 RESID 108 (Q): H 8.620 8.620 8.784 -0.164 RESID 109 (I): N 128.400 128.400 126.309 2.091 RESID 109 (I): HA 4.340 4.340 4.357 -0.017 RESID 109 (I): C 173.800 173.800 174.608 -0.808 RESID 109 (I): CA 61.500 61.500 59.397 2.103 RESID 109 (I): CB 37.600 37.600 36.185 1.415 RESID 109 (I): H 8.550 8.550 8.278 0.272 RESID 110 (C): N 125.800 125.800 126.290 -0.490 RESID 110 (C): HA 5.340 5.340 4.700 0.640 RESID 110 (C): C 171.200 171.200 172.647 -1.447 RESID 110 (C): CA 54.400 54.400 55.755 -1.355 RESID 110 (C): CB 29.400 29.400 30.116 -0.716 RESID 110 (C): H 8.330 8.330 8.546 -0.216 RESID 111 (P): HA 4.470 4.470 4.602 -0.132 RESID 111 (P): CA 59.500 59.500 62.895 -3.394 RESID 112 (D): N 120.600 120.600 125.536 -4.936 RESID 112 (D): HA 4.260 4.260 4.450 -0.190 RESID 112 (D): C 177.400 177.400 177.747 -0.347 RESID 112 (D): CA 57.700 57.700 56.421 1.279 RESID 112 (D): CB 41.300 41.300 41.025 0.275 RESID 112 (D): H 8.390 8.390 8.812 -0.422 RESID 113 (G): N 103.400 103.400 106.706 -3.306 RESID 113 (G): C 174.500 174.500 173.896 0.604 RESID 113 (G): CA 45.500 45.500 44.518 0.982 RESID 113 (G): H 8.520 8.520 8.550 -0.030 RESID 114 (A): N 122.000 122.000 123.839 -1.839 RESID 114 (A): HA 4.360 4.360 4.439 -0.079 RESID 114 (A): C 176.200 176.200 176.638 -0.438 RESID 114 (A): CA 51.000 51.000 50.901 0.099 RESID 114 (A): CB 20.500 20.500 20.869 -0.369 RESID 114 (A): H 7.560 7.560 7.134 0.426 RESID 115 (S): N 115.900 115.900 115.408 0.492 RESID 115 (S): HA 4.400 4.400 4.257 0.143 RESID 115 (S): C 175.600 175.600 175.778 -0.178 RESID 115 (S): CA 57.700 57.700 59.402 -1.702 RESID 115 (S): CB 64.400 64.400 63.400 1.000 RESID 115 (S): H 8.620 8.620 8.622 -0.002 RESID 116 (I): N 123.700 123.700 127.290 -3.590 RESID 116 (I): HA 4.740 4.740 3.791 0.949 RESID 116 (I): C 177.600 177.600 177.223 0.377 RESID 116 (I): CA 61.900 61.900 64.087 -2.187 RESID 116 (I): CB 37.800 37.800 38.336 -0.536 RESID 116 (I): H 8.810 8.810 8.548 0.262 RESID 117 (K): N 119.200 119.200 117.817 1.383 RESID 117 (K): HA 4.080 4.080 4.094 -0.014 RESID 117 (K): C 179.400 179.400 178.717 0.683 RESID 117 (K): CA 59.600 59.600 59.099 0.501 RESID 117 (K): CB 32.700 32.700 31.258 1.442 RESID 117 (K): H 8.140 8.140 8.278 -0.138 RESID 118 (K): N 118.700 118.700 119.708 -1.008 RESID 118 (K): HA 4.290 4.290 4.205 0.085 RESID 118 (K): C 178.700 178.700 179.157 -0.457 RESID 118 (K): CA 58.500 58.500 58.674 -0.174 RESID 118 (K): CB 32.500 32.500 31.846 0.654 RESID 118 (K): H 7.570 7.570 7.892 -0.322 RESID 119 (K): N 118.900 118.900 118.088 0.812 RESID 119 (K): HA 4.340 4.340 4.570 -0.230 RESID 119 (K): C 179.600 179.600 178.594 1.006 RESID 119 (K): CA 61.300 61.300 59.109 2.191 RESID 119 (K): CB 32.300 32.300 32.310 -0.010 RESID 119 (K): H 8.450 8.450 7.548 0.902 RESID 120 (M): N 117.400 117.400 118.264 -0.864 RESID 120 (M): HA 4.290 4.290 4.291 -0.001 RESID 120 (M): C 179.500 179.500 177.917 1.583 RESID 120 (M): CA 59.100 59.100 58.690 0.410 RESID 120 (M): CB 32.400 32.400 33.640 -1.240 RESID 120 (M): H 8.420 8.420 7.618 0.802 RESID 121 (V): N 121.800 121.800 119.889 1.911 RESID 121 (V): HA 3.980 3.980 3.585 0.395 RESID 121 (V): C 179.200 179.200 178.088 1.112 RESID 121 (V): CA 66.200 66.200 67.021 -0.821 RESID 121 (V): CB 32.300 32.300 31.722 0.578 RESID 121 (V): H 8.000 8.000 8.690 -0.690 RESID 122 (Y): N 121.300 121.300 119.488 1.812 RESID 122 (Y): HA 4.230 4.230 4.418 -0.188 RESID 122 (Y): C 180.700 180.700 176.738 3.962 RESID 122 (Y): CA 61.400 61.400 60.702 0.698 RESID 122 (Y): CB 38.300 38.300 37.613 0.687 RESID 122 (Y): H 8.610 8.610 8.600 0.010 RESID 123 (A): N 124.000 124.000 121.617 2.383 RESID 123 (A): HA 4.360 4.360 3.341 1.019 RESID 123 (A): C 180.800 180.800 179.553 1.247 RESID 123 (A): CA 55.800 55.800 54.458 1.342 RESID 123 (A): CB 18.200 18.200 17.171 1.030 RESID 123 (A): H 8.760 8.760 7.584 1.176 RESID 124 (S): N 113.200 113.200 111.104 2.096 RESID 124 (S): HA 4.340 4.340 4.254 0.086 RESID 124 (S): C 176.400 176.400 175.854 0.546 RESID 124 (S): CA 61.500 61.500 59.956 1.544 RESID 124 (S): CB 63.300 63.300 63.074 0.226 RESID 124 (S): H 8.500 8.500 7.774 0.726 RESID 125 (S): N 115.200 115.200 118.683 -3.483 RESID 125 (S): HA 4.460 4.460 4.418 0.042 RESID 125 (S): C 173.100 173.100 175.640 -2.540 RESID 125 (S): CA 59.400 59.400 61.119 -1.719 RESID 125 (S): CB 63.400 63.400 63.712 -0.312 RESID 125 (S): H 7.480 7.480 7.608 -0.128 RESID 126 (A): N 122.600 122.600 124.230 -1.630 RESID 126 (A): HA 3.780 3.780 4.028 -0.248 RESID 126 (A): C 178.600 178.600 178.905 -0.305 RESID 126 (A): CA 54.900 54.900 55.261 -0.361 RESID 126 (A): CB 18.700 18.700 18.299 0.401 RESID 126 (A): H 7.100 7.100 8.699 -1.599 RESID 127 (A): N 118.800 118.800 120.549 -1.749 RESID 127 (A): HA 3.860 3.860 3.843 0.017 RESID 127 (A): C 179.700 179.700 178.545 1.155 RESID 127 (A): CA 55.200 55.200 55.191 0.009 RESID 127 (A): CB 17.700 17.700 18.248 -0.548 RESID 127 (A): H 8.480 8.480 7.787 0.693 RESID 128 (A): N 120.700 120.700 120.983 -0.283 RESID 128 (A): HA 3.990 3.990 3.992 -0.002 RESID 128 (A): C 180.600 180.600 179.151 1.449 RESID 128 (A): CA 55.100 55.100 54.700 0.400 RESID 128 (A): CB 17.900 17.900 18.446 -0.546 RESID 128 (A): H 7.800 7.800 7.656 0.144 RESID 129 (I): N 114.900 114.900 119.026 -4.126 RESID 129 (I): HA 3.780 3.780 3.777 0.003 RESID 129 (I): C 176.100 176.100 177.858 -1.758 RESID 129 (I): CA 63.300 63.300 63.022 0.278 RESID 129 (I): CB 37.200 37.200 37.293 -0.093 RESID 129 (I): H 7.180 7.180 8.060 -0.880 RESID 130 (K): N 122.400 122.400 120.799 1.601 RESID 130 (K): HA 3.870 3.870 3.545 0.325 RESID 130 (K): C 178.400 178.400 178.058 0.342 RESID 130 (K): CA 61.100 61.100 59.532 1.568 RESID 130 (K): CB 31.500 31.500 32.015 -0.515 RESID 130 (K): H 7.870 7.870 8.330 -0.460 RESID 131 (T): N 113.000 113.000 115.793 -2.793 RESID 131 (T): HA 3.870 3.870 4.062 -0.192 RESID 131 (T): C 176.300 176.300 176.625 -0.325 RESID 131 (T): CA 65.900 65.900 65.578 0.322 RESID 131 (T): CB 68.700 68.700 68.355 0.345 RESID 131 (T): H 8.000 8.000 7.622 0.379 RESID 132 (S): N 117.300 117.300 115.800 1.500 RESID 132 (S): HA 4.100 4.100 4.281 -0.181 RESID 132 (S): C 174.900 174.900 174.964 -0.064 RESID 132 (S): CA 61.900 61.900 60.286 1.614 RESID 132 (S): CB 63.300 63.300 63.493 -0.193 RESID 132 (S): H 7.290 7.290 7.658 -0.368 RESID 133 (L): N 118.100 118.100 113.466 4.634 RESID 133 (L): HA 3.700 3.700 4.573 -0.873 RESID 133 (L): C 176.600 176.600 176.737 -0.137 RESID 133 (L): CA 56.300 56.300 55.288 1.012 RESID 133 (L): CB 40.400 40.400 42.245 -1.845 RESID 133 (L): H 7.330 7.330 7.171 0.159 RESID 134 (G): N 105.600 105.600 104.455 1.145 RESID 134 (G): C 174.800 174.800 175.097 -0.297 RESID 134 (G): CA 45.300 45.300 45.750 -0.450 RESID 134 (G): H 7.420 7.420 8.271 -0.851 RESID 135 (T): N 116.600 116.600 114.307 2.293 RESID 135 (T): HA 3.870 3.870 3.821 0.049 RESID 135 (T): C 176.000 176.000 174.155 1.845 RESID 135 (T): CA 63.900 63.900 65.527 -1.627 RESID 135 (T): CB 68.600 68.600 67.676 0.924 RESID 135 (T): H 8.450 8.450 8.122 0.328 RESID 136 (G): N 109.300 109.300 108.626 0.674 RESID 136 (G): C 175.000 175.000 173.860 1.140 RESID 136 (G): CA 45.700 45.700 45.284 0.416 RESID 136 (G): H 8.720 8.720 8.152 0.568 RESID 137 (K): N 118.500 118.500 119.353 -0.853 RESID 137 (K): HA 4.500 4.500 4.562 -0.062 RESID 137 (K): C 176.200 176.200 175.418 0.782 RESID 137 (K): CA 56.300 56.300 56.039 0.261 RESID 137 (K): CB 34.100 34.100 33.170 0.929 RESID 137 (K): H 8.110 8.110 8.237 -0.127 RESID 138 (I): N 111.400 111.400 113.594 -2.194 RESID 138 (I): HA 5.050 5.050 4.474 0.576 RESID 138 (I): C 174.700 174.700 174.475 0.225 RESID 138 (I): CA 59.500 59.500 58.952 0.548 RESID 138 (I): CB 41.600 41.600 40.844 0.756 RESID 138 (I): H 7.270 7.270 7.219 0.051 RESID 139 (L): N 124.600 124.600 123.500 1.100 RESID 139 (L): HA 4.690 4.690 4.693 -0.003 RESID 139 (L): C 175.600 175.600 175.618 -0.018 RESID 139 (L): CA 54.200 54.200 53.992 0.208 RESID 139 (L): CB 43.800 43.800 42.144 1.656 RESID 139 (L): H 8.450 8.450 8.415 0.035 RESID 140 (Q): N 123.500 123.500 120.289 3.211 RESID 140 (Q): HA 5.350 5.350 5.922 -0.572 RESID 140 (Q): C 174.900 174.900 174.899 0.001 RESID 140 (Q): CA 55.800 55.800 54.077 1.723 RESID 140 (Q): CB 30.900 30.900 32.894 -1.994 RESID 140 (Q): H 8.590 8.590 8.396 0.194 RESID 141 (F): N 120.500 120.500 120.859 -0.359 RESID 141 (F): HA 4.870 4.870 4.732 0.138 RESID 141 (F): C 174.700 174.700 172.992 1.708 RESID 141 (F): CA 57.300 57.300 57.643 -0.343 RESID 141 (F): CB 42.800 42.800 43.453 -0.653 RESID 141 (F): H 9.280 9.280 8.294 0.986 RESID 142 (Q): N 123.700 123.700 124.819 -1.119 RESID 142 (Q): HA 4.880 4.880 4.503 0.377 RESID 142 (Q): C 174.900 174.900 174.338 0.562 RESID 142 (Q): CA 55.500 55.500 54.635 0.865 RESID 142 (Q): CB 30.200 30.200 30.185 0.015 RESID 142 (Q): H 9.080 9.080 7.870 1.210 RESID 143 (V): N 120.900 120.900 120.522 0.378 RESID 143 (V): HA 4.600 4.600 4.500 0.100 RESID 143 (V): C 174.800 174.800 174.973 -0.173 RESID 143 (V): CA 60.900 60.900 60.268 0.632 RESID 143 (V): CB 35.700 35.700 34.281 1.419 RESID 143 (V): H 8.560 8.560 8.847 -0.287 RESID 144 (S): N 120.500 120.500 118.287 2.213 RESID 144 (S): HA 4.740 4.740 4.503 0.237 RESID 144 (S): C 173.200 173.200 174.156 -0.956 RESID 144 (S): CA 58.200 58.200 58.747 -0.547 RESID 144 (S): CB 65.600 65.600 64.590 1.010 RESID 144 (S): H 9.640 9.640 8.789 0.851 RESID 145 (D): N 118.600 118.600 121.313 -2.713 RESID 145 (D): HA 4.700 4.700 4.753 -0.053 RESID 145 (D): C 175.500 175.500 176.747 -1.247 RESID 145 (D): CA 53.300 53.300 52.285 1.015 RESID 145 (D): CB 44.100 44.100 43.490 0.610 RESID 145 (D): H 7.760 7.760 7.593 0.167 RESID 146 (E): N 119.900 119.900 123.909 -4.009 RESID 146 (E): HA 3.780 3.780 4.055 -0.275 RESID 146 (E): C 177.800 177.800 176.987 0.813 RESID 146 (E): CA 59.700 59.700 59.128 0.572 RESID 146 (E): CB 29.800 29.800 29.718 0.082 RESID 146 (E): H 8.950 8.950 8.845 0.105 RESID 147 (S): N 116.700 116.700 112.803 3.897 RESID 147 (S): HA 4.190 4.190 4.288 -0.098 RESID 147 (S): C 176.600 176.600 175.863 0.737 RESID 147 (S): CA 61.500 61.500 60.899 0.601 RESID 147 (S): CB 60.100 60.100 63.188 -3.087 RESID 147 (S): H 8.660 8.660 8.526 0.134 RESID 148 (E): N 120.300 120.300 120.639 -0.339 RESID 148 (E): HA 4.160 4.160 4.232 -0.072 RESID 148 (E): C 176.200 176.200 177.019 -0.819 RESID 148 (E): CA 57.600 57.600 58.294 -0.694 RESID 148 (E): CB 30.900 30.900 29.886 1.014 RESID 148 (E): H 7.940 7.940 7.686 0.254 RESID 149 (M): N 116.000 116.000 119.041 -3.041 RESID 149 (M): HA 4.530 4.530 4.734 -0.204 RESID 149 (M): C 173.000 173.000 175.409 -2.409 RESID 149 (M): CA 53.400 53.400 54.480 -1.080 RESID 149 (M): CB 32.900 32.900 30.428 2.472 RESID 149 (M): H 7.500 7.500 7.712 -0.212 RESID 150 (S): N 112.400 112.400 117.128 -4.728 RESID 150 (S): HA 4.710 4.710 4.906 -0.196 RESID 150 (S): C 174.100 174.100 174.688 -0.588 RESID 150 (S): CA 56.900 56.900 56.660 0.240 RESID 150 (S): CB 65.300 65.300 66.453 -1.153 RESID 150 (S): H 7.100 7.100 7.962 -0.862 RESID 151 (H): N 125.700 125.700 121.124 4.576 RESID 151 (H): HA 4.670 4.670 4.388 0.282 RESID 151 (H): C 175.900 175.900 176.379 -0.479 RESID 151 (H): CA 62.300 62.300 59.488 2.812 RESID 151 (H): CB 31.900 31.900 29.552 2.348 RESID 151 (H): H 9.510 9.510 8.768 0.742 RESID 152 (K): N 115.700 115.700 119.415 -3.715 RESID 152 (K): HA 3.690 3.690 4.061 -0.371 RESID 152 (K): C 178.700 178.700 178.027 0.673 RESID 152 (K): CA 59.200 59.200 58.532 0.668 RESID 152 (K): CB 32.700 32.700 31.413 1.288 RESID 152 (K): H 8.380 8.380 8.092 0.288 RESID 153 (E): N 117.400 117.400 119.052 -1.652 RESID 153 (E): HA 4.070 4.070 4.235 -0.165 RESID 153 (E): C 179.100 179.100 178.281 0.819 RESID 153 (E): CA 58.500 58.500 57.633 0.867 RESID 153 (E): CB 29.300 29.300 30.621 -1.321 RESID 153 (E): H 7.360 7.360 7.501 -0.141 RESID 154 (L): N 121.200 121.200 121.320 -0.120 RESID 154 (L): HA 3.530 3.530 3.962 -0.432 RESID 154 (L): C 178.300 178.300 178.832 -0.532 RESID 154 (L): CA 57.300 57.300 58.288 -0.987 RESID 154 (L): CB 40.500 40.500 42.101 -1.601 RESID 154 (L): H 7.730 7.730 8.004 -0.274 RESID 155 (L): N 118.500 118.500 113.455 5.045 RESID 155 (L): HA 3.410 3.410 4.259 -0.849 RESID 155 (L): C 179.900 179.900 178.554 1.346 RESID 155 (L): CA 57.600 57.600 56.897 0.703 RESID 155 (L): CB 41.200 41.200 40.823 0.377 RESID 155 (L): H 8.350 8.350 7.568 0.782 RESID 156 (N): N 117.900 117.900 119.491 -1.591 RESID 156 (N): HA 4.360 4.360 4.460 -0.100 RESID 156 (N): C 178.000 178.000 177.227 0.773 RESID 156 (N): CA 56.300 56.300 56.389 -0.089 RESID 156 (N): CB 38.400 38.400 38.430 -0.030 RESID 156 (N): H 7.750 7.750 7.947 -0.197 RESID 157 (K): N 119.800 119.800 119.886 -0.086 RESID 157 (K): HA 4.080 4.080 4.105 -0.025 RESID 157 (K): C 179.800 179.800 178.591 1.209 RESID 157 (K): CA 59.100 59.100 58.476 0.624 RESID 157 (K): CB 32.500 32.500 31.482 1.018 RESID 157 (K): H 7.770 7.770 7.649 0.121 RESID 158 (L): N 120.900 120.900 121.959 -1.059 RESID 158 (L): HA 3.950 3.950 3.938 0.012 RESID 158 (L): C 179.000 179.000 178.639 0.361 RESID 158 (L): CA 57.800 57.800 57.658 0.141 RESID 158 (L): CB 41.200 41.200 41.262 -0.062 RESID 158 (L): H 8.200 8.200 7.457 0.743 RESID 159 (G): N 106.500 106.500 105.342 1.158 RESID 159 (G): C 176.300 176.300 175.548 0.752 RESID 159 (G): CA 46.900 46.900 46.640 0.260 RESID 159 (G): H 8.290 8.290 7.946 0.344 RESID 160 (E): N 120.700 120.700 121.705 -1.005 RESID 160 (E): HA 4.070 4.070 4.000 0.070 RESID 160 (E): C 177.800 177.800 178.736 -0.936 RESID 160 (E): CA 58.300 58.300 59.525 -1.225 RESID 160 (E): CB 30.000 30.000 29.742 0.258 RESID 160 (E): H 7.850 7.850 7.900 -0.050 RESID 161 (K): N 118.100 118.100 116.919 1.181 RESID 161 (K): HA 4.070 4.070 4.095 -0.025 RESID 161 (K): C 177.600 177.600 178.334 -0.734 RESID 161 (K): CA 57.800 57.800 57.503 0.297 RESID 161 (K): CB 33.200 33.200 31.834 1.366 RESID 161 (K): H 7.660 7.660 7.816 -0.156 RESID 162 (Y): N 115.400 115.400 119.017 -3.617 RESID 162 (Y): HA 4.750 4.750 4.305 0.445 RESID 162 (Y): C 176.000 176.000 176.157 -0.157 RESID 162 (Y): CA 59.000 59.000 59.321 -0.321 RESID 162 (Y): CB 39.800 39.800 38.746 1.054 RESID 162 (Y): H 8.090 8.090 7.603 0.487 RESID 163 (G): N 109.000 109.000 106.645 2.355 RESID 163 (G): C 173.500 173.500 173.672 -0.172 RESID 163 (G): CA 45.500 45.500 44.448 1.052 RESID 163 (G): H 8.090 8.090 7.490 0.600 RESID 164 (D): N 120.100 120.100 121.280 -1.180 RESID 164 (D): HA 4.640 4.640 4.277 0.363 RESID 164 (D): C 175.300 175.300 173.764 1.536 RESID 164 (D): CA 54.600 54.600 55.369 -0.769 RESID 164 (D): CB 41.700 41.700 39.512 2.188 RESID 164 (D): H 8.320 8.320 8.047 0.273 N HA C CA CB H RESID 3 (S): ----- -0.699 ----- -1.955 -1.688 ----- RESID 4 (G): 1.153 ----- -0.785 -0.409 ----- 0.375 RESID 5 (V): -0.882 0.088 0.012 -1.205 0.644 0.233 RESID 6 (M): -4.345 -0.165 0.148 -0.117 -0.358 -0.497 RESID 7 (V): 4.417 -0.325 0.500 2.665 0.070 0.772 RESID 8 (D): 5.332 -0.205 -0.036 2.627 2.399 0.176 RESID 9 (P): ----- 0.222 ----- -1.696 ----- ----- RESID 10 (D): -0.766 0.288 0.822 0.064 -0.292 -0.110 RESID 11 (V): 3.522 0.026 -0.848 1.015 -0.312 1.024 RESID 12 (Q): -0.632 -0.111 0.236 0.681 0.404 0.093 RESID 13 (T): -3.207 0.021 0.599 -0.508 0.122 0.090 RESID 14 (S): 0.926 -0.030 -0.347 1.518 -0.441 0.675 RESID 15 (F): 1.852 -0.179 1.373 2.057 1.723 1.172 RESID 16 (Q): 1.883 -0.177 -0.912 0.675 0.040 0.719 RESID 17 (K): -1.296 -0.057 -4.225 -0.009 1.187 -0.246 RESID 18 (L): -3.678 -0.177 -5.065 -0.052 1.843 -0.330 RESID 19 (S): -3.283 -0.429 -0.802 -1.581 1.976 -0.209 RESID 20 (E): 2.406 -0.025 -0.360 0.050 0.883 0.410 RESID 21 (G): -0.535 ----- 2.655 1.425 ----- 1.101 RESID 22 (R): 5.022 -0.564 -1.065 1.281 -1.054 -0.049 RESID 23 (K): -1.100 -0.290 -1.212 -1.702 -2.179 -0.159 RESID 24 (E): -1.378 -0.116 2.223 0.907 1.515 -0.700 RESID 25 (Y): -5.166 -0.194 -1.539 -1.916 0.168 -0.795 RESID 26 (R): -3.299 0.317 -1.439 -3.165 0.218 0.738 RESID 27 (Y): -2.398 -0.022 -1.344 -0.326 0.265 0.068 RESID 28 (I): -4.900 0.319 0.832 -0.038 0.508 0.140 RESID 29 (I): -2.675 -0.774 1.214 1.359 -0.910 1.189 RESID 30 (F): -2.371 -0.075 -0.935 -0.512 -0.444 -0.103 RESID 31 (K): -2.364 -0.295 -1.500 -1.150 0.498 -0.419 RESID 32 (I): -4.569 -0.301 1.471 1.357 0.378 -0.225 RESID 33 (D): 0.777 0.013 -2.255 0.496 1.209 0.915 RESID 34 (E): -1.332 -0.377 -1.893 -0.754 -1.934 0.111 RESID 35 (N): -3.514 -0.248 -1.741 -0.884 -1.216 0.136 RESID 36 (K): -2.200 0.791 -1.980 -0.049 3.761 -0.098 RESID 37 (V): -0.234 0.316 0.457 0.361 2.697 -0.099 RESID 38 (I): -2.550 -0.449 0.178 0.223 -0.082 1.218 RESID 39 (V): -4.049 -0.515 -0.621 1.144 1.231 0.763 RESID 40 (E): 3.974 -0.415 1.193 2.680 0.376 0.254 RESID 41 (A): -6.978 0.576 -2.818 1.128 2.919 -0.797 RESID 42 (A): -0.445 -0.298 -0.831 1.155 -3.211 -0.192 RESID 43 (V): 6.249 -0.008 0.698 1.054 2.116 -0.404 RESID 44 (T): 1.623 0.319 -1.396 -0.768 0.996 0.548 RESID 45 (Q): 1.306 -0.206 2.004 0.711 -0.713 -0.599 RESID 46 (D): -3.620 0.134 1.974 0.034 0.974 0.171 RESID 47 (Q): 1.166 -0.533 -0.053 -0.005 0.619 0.188 RESID 48 (L): -2.005 -0.067 -1.188 -0.028 1.445 -0.346 RESID 49 (G): -1.489 ----- 0.153 1.514 ----- 0.040 RESID 50 (I): -4.657 -0.075 2.089 -0.451 -1.126 0.352 RESID 51 (T): -7.127 -0.114 -0.384 -1.006 0.681 -0.105 RESID 52 (G): -5.196 ----- 0.172 -0.125 ----- -0.555 RESID 53 (D): 0.960 -0.150 2.790 0.905 -0.515 0.278 RESID 54 (D): 5.058 0.104 -0.086 2.122 1.250 0.040 RESID 55 (Y): -3.232 0.055 1.643 2.148 -0.117 0.247 RESID 56 (D): 1.022 0.007 0.710 0.973 0.066 0.518 RESID 57 (D): -2.840 0.299 0.659 -3.248 -1.314 -0.265 RESID 58 (S): 4.210 0.040 -0.179 1.522 -2.564 -0.054 RESID 59 (S): -11.128 0.394 -2.384 -1.460 4.712 0.413 RESID 60 (K): -0.242 0.060 -1.842 1.820 0.300 -0.812 RESID 61 (A): 0.908 -0.088 2.047 0.758 -0.184 0.858 RESID 62 (A): -1.302 -0.020 -0.338 0.982 0.993 1.081 RESID 63 (F): 2.777 -0.438 -1.100 0.101 0.551 1.596 RESID 64 (D): 1.653 -0.184 1.889 0.266 -0.852 0.748 RESID 65 (K): 0.115 -0.116 1.206 1.419 1.099 -0.147 RESID 66 (F): 1.445 0.128 -1.128 -0.375 -0.867 0.061 RESID 67 (V): 0.982 -1.135 0.305 2.384 -0.272 0.880 RESID 68 (E): -2.592 -0.147 0.699 0.144 0.158 -0.335 RESID 69 (D): 2.772 -0.138 -0.084 0.175 0.224 0.256 RESID 70 (V): -2.045 -0.418 2.783 2.009 0.856 0.591 RESID 71 (K): 1.475 -0.501 -0.601 3.104 1.461 1.145 RESID 72 (S): -2.667 0.207 1.762 0.018 0.275 -0.473 RESID 73 (R): -1.065 0.200 -0.637 -0.922 0.087 0.545 RESID 74 (T): -6.671 -0.252 -2.131 -2.320 0.668 -0.372 RESID 75 (D): -1.960 -0.224 -0.770 -0.865 -2.892 -0.435 RESID 76 (N): -1.899 -0.805 -1.615 1.304 -2.405 1.164 RESID 77 (L): -2.854 -0.172 -0.989 -1.297 -2.244 0.346 RESID 78 (T): -10.233 -0.381 -0.126 -1.272 -0.810 0.404 RESID 79 (D): -4.383 -0.143 -1.261 -1.166 0.990 -0.328 RESID 80 (C): -2.827 0.059 0.509 -1.945 -0.980 0.209 RESID 81 (R): -6.784 -0.543 1.072 0.299 4.865 -0.273 RESID 82 (Y): -7.025 0.898 0.607 -1.516 -0.213 -1.137 RESID 83 (A): -4.559 0.512 0.532 1.374 2.620 -0.402 RESID 84 (V): -12.764 0.842 2.242 -2.939 0.655 0.277 RESID 85 (F): -0.986 -0.341 3.632 0.393 2.029 0.737 RESID 86 (D): 6.113 0.058 -3.085 0.986 -2.590 -1.335 RESID 87 (F): 8.094 -0.760 -0.520 3.412 0.260 1.099 RESID 88 (K): -1.075 0.731 1.399 -0.512 1.247 -0.554 RESID 89 (F): -3.238 0.606 -1.279 0.937 -0.582 0.852 RESID 90 (T): 2.084 -0.051 -0.103 0.652 -0.732 0.061 RESID 91 (C): 2.527 0.097 -1.099 -0.522 -0.308 0.590 RESID 92 (S): 4.833 -0.292 -0.847 -0.145 0.633 -0.408 RESID 93 (R): -6.554 0.153 1.330 -0.331 4.555 -0.629 RESID 94 (V): 0.166 -0.496 1.256 3.095 -0.762 0.901 RESID 95 (G): -2.791 ----- 0.260 -0.042 ----- -0.104 RESID 96 (A): -2.920 -0.110 0.805 0.980 -0.265 0.156 RESID 97 (G): 2.058 ----- 0.141 0.942 ----- -0.162 RESID 98 (T): -4.279 0.479 0.263 -0.666 1.168 -0.096 RESID 99 (S): -1.286 0.126 0.112 -0.829 0.727 0.220 RESID 100 (K): 2.650 -0.643 0.814 1.692 -0.107 0.023 RESID 101 (M): 0.783 -0.226 -1.041 0.255 -2.068 0.836 RESID 102 (D): 0.365 0.805 0.522 -0.773 1.305 -0.340 RESID 103 (K): -1.771 0.093 -1.149 -0.669 1.532 0.685 RESID 104 (I): -4.845 -0.569 1.175 0.014 -1.169 -0.084 RESID 105 (I): -5.054 0.642 0.684 1.075 -0.934 -0.440 RESID 106 (F): 2.967 0.132 0.239 0.227 0.364 0.641 RESID 107 (L): 1.641 0.128 -0.416 0.655 -0.575 0.781 RESID 108 (Q): 2.993 0.286 -0.977 0.844 0.680 -0.164 RESID 109 (I): 2.091 -0.017 -0.808 2.103 1.415 0.272 RESID 110 (C): -0.490 0.640 -1.447 -1.355 -0.716 -0.216 RESID 111 (P): ----- -0.132 ----- -3.394 ----- ----- RESID 112 (D): -4.936 -0.190 -0.347 1.279 0.275 -0.422 RESID 113 (G): -3.306 ----- 0.604 0.982 ----- -0.030 RESID 114 (A): -1.839 -0.079 -0.438 0.099 -0.369 0.426 RESID 115 (S): 0.492 0.143 -0.178 -1.702 1.000 -0.002 RESID 116 (I): -3.590 0.949 0.377 -2.187 -0.536 0.262 RESID 117 (K): 1.383 -0.014 0.683 0.501 1.442 -0.138 RESID 118 (K): -1.008 0.085 -0.457 -0.174 0.654 -0.322 RESID 119 (K): 0.812 -0.230 1.006 2.191 -0.010 0.902 RESID 120 (M): -0.864 -0.001 1.583 0.410 -1.240 0.802 RESID 121 (V): 1.911 0.395 1.112 -0.821 0.578 -0.690 RESID 122 (Y): 1.812 -0.188 3.962 0.698 0.687 0.010 RESID 123 (A): 2.383 1.019 1.247 1.342 1.030 1.176 RESID 124 (S): 2.096 0.086 0.546 1.544 0.226 0.726 RESID 125 (S): -3.483 0.042 -2.540 -1.719 -0.312 -0.128 RESID 126 (A): -1.630 -0.248 -0.305 -0.361 0.401 -1.599 RESID 127 (A): -1.749 0.017 1.155 0.009 -0.548 0.693 RESID 128 (A): -0.283 -0.002 1.449 0.400 -0.546 0.144 RESID 129 (I): -4.126 0.003 -1.758 0.278 -0.093 -0.880 RESID 130 (K): 1.601 0.325 0.342 1.568 -0.515 -0.460 RESID 131 (T): -2.793 -0.192 -0.325 0.322 0.345 0.379 RESID 132 (S): 1.500 -0.181 -0.064 1.614 -0.193 -0.368 RESID 133 (L): 4.634 -0.873 -0.137 1.012 -1.845 0.159 RESID 134 (G): 1.145 ----- -0.297 -0.450 ----- -0.851 RESID 135 (T): 2.293 0.049 1.845 -1.627 0.924 0.328 RESID 136 (G): 0.674 ----- 1.140 0.416 ----- 0.568 RESID 137 (K): -0.853 -0.062 0.782 0.261 0.929 -0.127 RESID 138 (I): -2.194 0.576 0.225 0.548 0.756 0.051 RESID 139 (L): 1.100 -0.003 -0.018 0.208 1.656 0.035 RESID 140 (Q): 3.211 -0.572 0.001 1.723 -1.994 0.194 RESID 141 (F): -0.359 0.138 1.708 -0.343 -0.653 0.986 RESID 142 (Q): -1.119 0.377 0.562 0.865 0.015 1.210 RESID 143 (V): 0.378 0.100 -0.173 0.632 1.419 -0.287 RESID 144 (S): 2.213 0.237 -0.956 -0.547 1.010 0.851 RESID 145 (D): -2.713 -0.053 -1.247 1.015 0.610 0.167 RESID 146 (E): -4.009 -0.275 0.813 0.572 0.082 0.105 RESID 147 (S): 3.897 -0.098 0.737 0.601 -3.087 0.134 RESID 148 (E): -0.339 -0.072 -0.819 -0.694 1.014 0.254 RESID 149 (M): -3.041 -0.204 -2.409 -1.080 2.472 -0.212 RESID 150 (S): -4.728 -0.196 -0.588 0.240 -1.153 -0.862 RESID 151 (H): 4.576 0.282 -0.479 2.812 2.348 0.742 RESID 152 (K): -3.715 -0.371 0.673 0.668 1.288 0.288 RESID 153 (E): -1.652 -0.165 0.819 0.867 -1.321 -0.141 RESID 154 (L): -0.120 -0.432 -0.532 -0.987 -1.601 -0.274 RESID 155 (L): 5.045 -0.849 1.346 0.703 0.377 0.782 RESID 156 (N): -1.591 -0.100 0.773 -0.089 -0.030 -0.197 RESID 157 (K): -0.086 -0.025 1.209 0.624 1.018 0.121 RESID 158 (L): -1.059 0.012 0.361 0.141 -0.062 0.743 RESID 159 (G): 1.158 ----- 0.752 0.260 ----- 0.344 RESID 160 (E): -1.005 0.070 -0.936 -1.225 0.258 -0.050 RESID 161 (K): 1.181 -0.025 -0.734 0.297 1.366 -0.156 RESID 162 (Y): -3.617 0.445 -0.157 -0.321 1.054 0.487 RESID 163 (G): 2.355 ----- -0.172 1.052 ----- 0.600 RESID 164 (D): -1.180 0.363 1.536 -0.769 2.188 0.273 DATA CS_STAT_INFO N RMS: 3.454 ppm Count: 160 Average Difference: 0.834 +/- 3.363 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 174 Average Difference: 0.031 +/- 0.373 ppm DATA CS_STAT_INFO C RMS: 1.353 ppm Count: 159 Average Difference: -0.017 +/- 1.357 ppm DATA CS_STAT_INFO CA RMS: 1.286 ppm Count: 163 Average Difference: -0.220 +/- 1.271 ppm DATA CS_STAT_INFO CB RMS: 1.451 ppm Count: 150 Average Difference: -0.293 +/- 1.426 ppm DATA CS_STAT_INFO HN RMS: 0.580 ppm Count: 160 Average Difference: -0.147 +/- 0.563 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.100 115.100 119.134 -4.034 RESID 2 (S): HA 4.820 4.820 4.408 0.412 RESID 2 (S): CA 62.300 62.300 60.511 1.789 RESID 2 (S): CB 67.300 67.300 63.754 3.546 RESID 2 (S): H 8.350 8.350 8.985 -0.635 RESID 3 (S): HA 3.860 3.860 4.536 -0.676 RESID 3 (S): CA 55.800 55.800 57.798 -1.998 RESID 3 (S): CB 61.300 61.300 63.525 -2.225 RESID 4 (G): N 110.700 110.700 109.886 0.814 RESID 4 (G): C 173.400 173.400 174.792 -1.392 RESID 4 (G): CA 45.100 45.100 45.796 -0.696 RESID 4 (G): H 8.320 8.320 7.630 0.690 RESID 5 (V): N 119.400 119.400 119.508 -0.108 RESID 5 (V): HA 4.200 4.200 3.994 0.206 RESID 5 (V): C 175.300 175.300 175.799 -0.499 RESID 5 (V): CA 61.700 61.700 63.707 -2.007 RESID 5 (V): CB 33.100 33.100 32.677 0.423 RESID 5 (V): H 7.810 7.810 7.681 0.129 RESID 6 (M): N 124.000 124.000 129.696 -5.696 RESID 6 (M): HA 4.650 4.650 4.728 -0.078 RESID 6 (M): C 174.800 174.800 174.757 0.043 RESID 6 (M): CA 54.200 54.200 54.311 -0.111 RESID 6 (M): CB 36.000 36.000 34.809 1.191 RESID 6 (M): H 8.180 8.180 9.168 -0.988 RESID 7 (V): N 122.400 122.400 124.551 -2.151 RESID 7 (V): HA 4.090 4.090 4.176 -0.086 RESID 7 (V): C 175.500 175.500 174.655 0.845 RESID 7 (V): CA 62.300 62.300 61.348 0.952 RESID 7 (V): CB 32.500 32.500 33.044 -0.544 RESID 7 (V): H 8.790 8.790 8.435 0.355 RESID 8 (D): N 131.400 131.400 130.399 1.001 RESID 8 (D): HA 4.710 4.710 4.842 -0.132 RESID 8 (D): C 175.800 175.800 175.596 0.204 RESID 8 (D): CA 53.900 53.900 52.259 1.641 RESID 8 (D): CB 44.800 44.800 42.105 2.695 RESID 8 (D): H 8.800 8.800 8.348 0.452 RESID 9 (P): HA 4.480 4.480 4.256 0.224 RESID 9 (P): CA 63.000 63.000 64.112 -1.112 RESID 10 (D): N 116.700 116.700 119.093 -2.393 RESID 10 (D): HA 4.780 4.780 4.513 0.267 RESID 10 (D): C 179.100 179.100 178.579 0.521 RESID 10 (D): CA 56.200 56.200 57.176 -0.976 RESID 10 (D): CB 40.700 40.700 40.992 -0.292 RESID 10 (D): H 9.060 9.060 7.929 1.131 RESID 11 (V): N 122.600 122.600 119.431 3.169 RESID 11 (V): HA 3.630 3.630 3.815 -0.185 RESID 11 (V): C 176.900 176.900 178.258 -1.358 RESID 11 (V): CA 67.400 67.400 66.489 0.911 RESID 11 (V): CB 31.100 31.100 31.508 -0.408 RESID 11 (V): H 8.510 8.510 7.808 0.702 RESID 12 (Q): N 117.400 117.400 117.371 0.029 RESID 12 (Q): HA 4.030 4.030 4.128 -0.098 RESID 12 (Q): C 178.800 178.800 178.519 0.281 RESID 12 (Q): CA 59.800 59.800 58.837 0.963 RESID 12 (Q): CB 29.000 29.000 28.814 0.186 RESID 12 (Q): H 7.740 7.740 7.632 0.108 RESID 13 (T): N 113.600 113.600 112.607 0.993 RESID 13 (T): HA 4.020 4.020 4.130 -0.110 RESID 13 (T): C 177.600 177.600 176.886 0.714 RESID 13 (T): CA 66.100 66.100 66.029 0.071 RESID 13 (T): CB 68.400 68.400 68.656 -0.256 RESID 13 (T): H 7.910 7.910 7.897 0.013 RESID 14 (S): N 118.100 118.100 119.004 -0.904 RESID 14 (S): HA 4.330 4.330 4.329 0.001 RESID 14 (S): C 175.900 175.900 176.757 -0.857 RESID 14 (S): CA 63.400 63.400 61.386 2.014 RESID 14 (S): CB 62.300 62.300 62.529 -0.229 RESID 14 (S): H 8.630 8.630 8.117 0.513 RESID 15 (F): N 122.400 122.400 121.700 0.700 RESID 15 (F): HA 4.260 4.260 4.197 0.063 RESID 15 (F): C 178.900 178.900 177.607 1.293 RESID 15 (F): CA 62.200 62.200 61.681 0.519 RESID 15 (F): CB 40.000 40.000 38.368 1.632 RESID 15 (F): H 8.280 8.280 7.601 0.679 RESID 16 (Q): N 121.400 121.400 117.406 3.994 RESID 16 (Q): HA 3.970 3.970 4.059 -0.089 RESID 16 (Q): C 177.600 177.600 177.753 -0.153 RESID 16 (Q): CA 59.400 59.400 58.958 0.442 RESID 16 (Q): CB 28.100 28.100 28.742 -0.642 RESID 16 (Q): H 8.600 8.600 7.840 0.760 RESID 17 (K): N 117.000 117.000 117.067 -0.067 RESID 17 (K): HA 4.180 4.180 4.344 -0.164 RESID 17 (K): C 175.200 175.200 177.752 -2.552 RESID 17 (K): CA 58.800 58.800 58.002 0.798 RESID 17 (K): CB 33.300 33.300 32.280 1.020 RESID 17 (K): H 7.440 7.440 7.749 -0.309 RESID 18 (L): N 118.900 118.900 122.649 -3.749 RESID 18 (L): HA 4.440 4.440 4.835 -0.395 RESID 18 (L): C 173.600 173.600 178.080 -4.480 RESID 18 (L): CA 57.200 57.200 56.946 0.254 RESID 18 (L): CB 44.200 44.200 42.433 1.767 RESID 18 (L): H 7.510 7.510 7.318 0.192 RESID 19 (S): N 110.200 110.200 114.396 -4.196 RESID 19 (S): HA 3.980 3.980 4.203 -0.223 RESID 19 (S): C 174.400 174.400 176.883 -2.483 RESID 19 (S): CA 59.500 59.500 61.536 -2.036 RESID 19 (S): CB 65.200 65.200 63.073 2.127 RESID 19 (S): H 7.860 7.860 8.149 -0.289 RESID 20 (E): N 120.500 120.500 120.642 -0.142 RESID 20 (E): HA 4.530 4.530 4.393 0.137 RESID 20 (E): C 176.100 176.100 177.219 -1.119 RESID 20 (E): CA 55.400 55.400 56.461 -1.061 RESID 20 (E): CB 31.700 31.700 30.208 1.492 RESID 20 (E): H 7.990 7.990 8.209 -0.219 RESID 21 (G): N 107.000 107.000 108.610 -1.610 RESID 21 (G): C 175.400 175.400 173.702 1.698 RESID 21 (G): CA 46.800 46.800 44.853 1.947 RESID 21 (G): H 8.480 8.480 7.732 0.748 RESID 22 (R): N 124.100 124.100 123.557 0.543 RESID 22 (R): HA 4.130 4.130 4.761 -0.631 RESID 22 (R): C 175.900 175.900 176.671 -0.771 RESID 22 (R): CA 56.900 56.900 55.651 1.249 RESID 22 (R): CB 29.900 29.900 29.965 -0.066 RESID 22 (R): H 8.680 8.680 8.703 -0.023 RESID 23 (K): N 117.800 117.800 118.470 -0.670 RESID 23 (K): HA 3.950 3.950 4.208 -0.258 RESID 23 (K): C 176.200 176.200 178.244 -2.044 RESID 23 (K): CA 57.200 57.200 58.747 -1.547 RESID 23 (K): CB 29.900 29.900 31.806 -1.906 RESID 23 (K): H 8.130 8.130 8.192 -0.062 RESID 24 (E): N 117.900 117.900 118.922 -1.022 RESID 24 (E): HA 3.910 3.910 3.941 -0.031 RESID 24 (E): C 177.500 177.500 176.479 1.021 RESID 24 (E): CA 58.500 58.500 57.871 0.629 RESID 24 (E): CB 30.900 30.900 29.344 1.556 RESID 24 (E): H 8.170 8.170 8.637 -0.467 RESID 25 (Y): N 113.100 113.100 118.724 -5.624 RESID 25 (Y): HA 4.530 4.530 4.778 -0.248 RESID 25 (Y): C 173.600 173.600 174.944 -1.344 RESID 25 (Y): CA 55.300 55.300 57.074 -1.774 RESID 25 (Y): CB 40.200 40.200 39.059 1.141 RESID 25 (Y): H 6.950 6.950 7.614 -0.664 RESID 26 (R): N 120.500 120.500 122.828 -2.328 RESID 26 (R): HA 4.660 4.660 4.587 0.073 RESID 26 (R): C 174.600 174.600 174.935 -0.335 RESID 26 (R): CA 54.000 54.000 56.938 -2.938 RESID 26 (R): CB 31.500 31.500 32.339 -0.839 RESID 26 (R): H 9.450 9.450 8.920 0.530 RESID 27 (Y): N 109.700 109.700 114.214 -4.514 RESID 27 (Y): HA 4.930 4.930 5.343 -0.413 RESID 27 (Y): C 172.700 172.700 173.797 -1.097 RESID 27 (Y): CA 56.200 56.200 56.300 -0.100 RESID 27 (Y): CB 40.800 40.800 40.631 0.169 RESID 27 (Y): H 7.450 7.450 7.441 0.009 RESID 28 (I): N 117.400 117.400 123.457 -6.057 RESID 28 (I): HA 4.780 4.780 4.462 0.318 RESID 28 (I): C 174.400 174.400 173.805 0.595 RESID 28 (I): CA 60.200 60.200 59.819 0.381 RESID 28 (I): CB 43.300 43.300 42.786 0.514 RESID 28 (I): H 8.750 8.750 8.270 0.480 RESID 29 (I): N 125.100 125.100 121.304 3.796 RESID 29 (I): HA 4.670 4.670 5.310 -0.640 RESID 29 (I): C 174.600 174.600 173.567 1.033 RESID 29 (I): CA 60.800 60.800 59.579 1.221 RESID 29 (I): CB 40.500 40.500 41.420 -0.920 RESID 29 (I): H 9.180 9.180 8.139 1.041 RESID 30 (F): N 126.100 126.100 122.776 3.324 RESID 30 (F): HA 5.760 5.760 5.541 0.219 RESID 30 (F): C 174.100 174.100 174.456 -0.356 RESID 30 (F): CA 55.900 55.900 56.653 -0.753 RESID 30 (F): CB 42.300 42.300 43.998 -1.698 RESID 30 (F): H 9.650 9.650 9.252 0.398 RESID 31 (K): N 118.900 118.900 119.355 -0.455 RESID 31 (K): HA 5.320 5.320 5.468 -0.148 RESID 31 (K): C 173.000 173.000 174.424 -1.424 RESID 31 (K): CA 53.800 53.800 54.910 -1.110 RESID 31 (K): CB 38.100 38.100 37.522 0.578 RESID 31 (K): H 8.990 8.990 9.655 -0.665 RESID 32 (I): N 120.500 120.500 122.262 -1.762 RESID 32 (I): HA 4.780 4.780 4.723 0.057 RESID 32 (I): C 175.200 175.200 173.688 1.512 RESID 32 (I): CA 60.700 60.700 59.874 0.826 RESID 32 (I): CB 41.300 41.300 40.526 0.773 RESID 32 (I): H 8.420 8.420 8.554 -0.134 RESID 33 (D): N 130.100 130.100 129.748 0.352 RESID 33 (D): HA 4.880 4.880 4.862 0.018 RESID 33 (D): C 175.300 175.300 176.590 -1.290 RESID 33 (D): CA 53.500 53.500 52.979 0.521 RESID 33 (D): CB 44.500 44.500 43.281 1.220 RESID 33 (D): H 9.270 9.270 8.939 0.331 RESID 34 (E): N 123.600 123.600 126.313 -2.713 RESID 34 (E): HA 3.730 3.730 4.143 -0.413 RESID 34 (E): C 175.000 175.000 177.131 -2.131 RESID 34 (E): CA 58.200 58.200 57.965 0.235 RESID 34 (E): CB 27.500 27.500 29.558 -2.058 RESID 34 (E): H 9.040 9.040 8.823 0.217 RESID 35 (N): N 114.200 114.200 117.255 -3.055 RESID 35 (N): HA 4.380 4.380 4.638 -0.258 RESID 35 (N): C 173.500 173.500 174.829 -1.329 RESID 35 (N): CA 53.700 53.700 54.642 -0.943 RESID 35 (N): CB 38.500 38.500 39.443 -0.943 RESID 35 (N): H 8.570 8.570 8.299 0.271 RESID 36 (K): N 118.400 118.400 118.815 -0.415 RESID 36 (K): HA 5.340 5.340 4.592 0.748 RESID 36 (K): C 174.900 174.900 174.664 0.236 RESID 36 (K): CA 54.500 54.500 54.768 -0.268 RESID 36 (K): CB 36.100 36.100 35.329 0.771 RESID 36 (K): H 7.750 7.750 7.960 -0.210 RESID 37 (V): N 122.900 122.900 117.532 5.368 RESID 37 (V): HA 4.550 4.550 4.447 0.103 RESID 37 (V): C 174.600 174.600 174.856 -0.256 RESID 37 (V): CA 62.000 62.000 61.388 0.612 RESID 37 (V): CB 32.300 32.300 31.890 0.410 RESID 37 (V): H 8.790 8.790 8.370 0.420 RESID 38 (I): N 119.600 119.600 121.116 -1.516 RESID 38 (I): HA 4.880 4.880 5.300 -0.420 RESID 38 (I): C 176.200 176.200 175.919 0.281 RESID 38 (I): CA 59.300 59.300 59.110 0.190 RESID 38 (I): CB 42.800 42.800 40.879 1.921 RESID 38 (I): H 9.230 9.230 7.590 1.640 RESID 39 (V): N 121.300 121.300 126.299 -4.999 RESID 39 (V): HA 3.850 3.850 4.434 -0.584 RESID 39 (V): C 175.300 175.300 175.947 -0.647 RESID 39 (V): CA 63.900 63.900 62.134 1.766 RESID 39 (V): CB 32.100 32.100 30.304 1.796 RESID 39 (V): H 9.070 9.070 8.099 0.971 RESID 40 (E): N 131.200 131.200 127.430 3.770 RESID 40 (E): HA 4.270 4.270 4.945 -0.675 RESID 40 (E): C 176.000 176.000 174.601 1.399 RESID 40 (E): CA 57.200 57.200 53.844 3.356 RESID 40 (E): CB 32.300 32.300 32.714 -0.414 RESID 40 (E): H 9.230 9.230 8.548 0.682 RESID 41 (A): N 118.100 118.100 123.514 -5.414 RESID 41 (A): HA 4.440 4.440 4.503 -0.063 RESID 41 (A): C 173.300 173.300 176.307 -3.007 RESID 41 (A): CA 52.000 52.000 50.713 1.287 RESID 41 (A): CB 21.800 21.800 19.819 1.981 RESID 41 (A): H 7.670 7.670 8.552 -0.882 RESID 42 (A): N 127.600 127.600 122.268 5.332 RESID 42 (A): HA 4.520 4.520 4.665 -0.145 RESID 42 (A): C 174.900 174.900 175.153 -0.253 RESID 42 (A): CA 51.700 51.700 51.209 0.491 RESID 42 (A): CB 19.100 19.100 21.301 -2.201 RESID 42 (A): H 8.480 8.480 8.111 0.369 RESID 43 (V): N 124.900 124.900 117.456 7.444 RESID 43 (V): HA 4.350 4.350 4.465 -0.115 RESID 43 (V): C 176.100 176.100 175.819 0.281 RESID 43 (V): CA 62.100 62.100 61.452 0.648 RESID 43 (V): CB 34.300 34.300 33.229 1.071 RESID 43 (V): H 7.820 7.820 8.239 -0.419 RESID 44 (T): N 119.400 119.400 114.855 4.545 RESID 44 (T): HA 4.800 4.800 4.544 0.256 RESID 44 (T): C 174.300 174.300 175.846 -1.546 RESID 44 (T): CA 60.300 60.300 60.617 -0.317 RESID 44 (T): CB 71.200 71.200 70.516 0.684 RESID 44 (T): H 8.670 8.670 8.062 0.608 RESID 45 (Q): N 119.800 119.800 120.146 -0.346 RESID 45 (Q): HA 4.010 4.010 4.170 -0.160 RESID 45 (Q): C 179.600 179.600 177.046 2.554 RESID 45 (Q): CA 59.000 59.000 58.216 0.784 RESID 45 (Q): CB 27.600 27.600 28.828 -1.228 RESID 45 (Q): H 8.660 8.660 8.462 0.198 RESID 46 (D): N 117.300 117.300 118.742 -1.442 RESID 46 (D): HA 4.390 4.390 4.347 0.043 RESID 46 (D): C 178.900 178.900 177.176 1.724 RESID 46 (D): CA 57.100 57.100 56.405 0.695 RESID 46 (D): CB 40.800 40.800 39.915 0.885 RESID 46 (D): H 8.430 8.430 8.787 -0.357 RESID 47 (Q): N 118.900 118.900 118.080 0.820 RESID 47 (Q): HA 4.030 4.030 4.402 -0.372 RESID 47 (Q): C 178.000 178.000 177.678 0.322 RESID 47 (Q): CA 57.800 57.800 57.727 0.073 RESID 47 (Q): CB 29.100 29.100 28.165 0.935 RESID 47 (Q): H 7.830 7.830 7.755 0.075 RESID 48 (L): N 118.100 118.100 114.663 3.437 RESID 48 (L): HA 4.180 4.180 4.519 -0.339 RESID 48 (L): C 177.600 177.600 177.666 -0.066 RESID 48 (L): CA 56.300 56.300 55.821 0.479 RESID 48 (L): CB 43.100 43.100 41.423 1.677 RESID 48 (L): H 7.560 7.560 7.440 0.120 RESID 49 (G): N 105.600 105.600 107.064 -1.464 RESID 49 (G): C 174.700 174.700 173.989 0.711 RESID 49 (G): CA 47.000 47.000 45.517 1.484 RESID 49 (G): H 7.570 7.570 8.026 -0.456 RESID 50 (I): N 117.700 117.700 122.571 -4.871 RESID 50 (I): HA 4.340 4.340 4.380 -0.040 RESID 50 (I): C 176.500 176.500 175.156 1.344 RESID 50 (I): CA 59.900 59.900 60.403 -0.503 RESID 50 (I): CB 38.900 38.900 39.937 -1.037 RESID 50 (I): H 7.940 7.940 8.351 -0.411 RESID 51 (T): N 117.500 117.500 120.958 -3.458 RESID 51 (T): HA 4.420 4.420 4.472 -0.052 RESID 51 (T): C 174.900 174.900 175.220 -0.320 RESID 51 (T): CA 61.700 61.700 63.735 -2.035 RESID 51 (T): CB 69.900 69.900 69.163 0.737 RESID 51 (T): H 8.480 8.480 8.865 -0.385 RESID 52 (G): N 111.200 111.200 109.086 2.114 RESID 52 (G): C 172.700 172.700 173.200 -0.500 RESID 52 (G): CA 44.600 44.600 44.831 -0.231 RESID 52 (G): H 8.080 8.080 8.273 -0.193 RESID 53 (D): N 120.800 120.800 123.149 -2.349 RESID 53 (D): HA 4.660 4.660 4.580 0.080 RESID 53 (D): C 177.800 177.800 174.592 3.208 RESID 53 (D): CA 53.900 53.900 53.969 -0.069 RESID 53 (D): CB 42.700 42.700 39.618 3.082 RESID 53 (D): H 8.490 8.490 7.914 0.576 RESID 54 (D): N 124.100 124.100 122.061 2.039 RESID 54 (D): HA 4.630 4.630 4.561 0.069 RESID 54 (D): C 177.100 177.100 176.545 0.555 RESID 54 (D): CA 56.600 56.600 54.578 2.022 RESID 54 (D): CB 42.800 42.800 42.861 -0.062 RESID 54 (D): H 8.500 8.500 7.970 0.530 RESID 55 (Y): N 114.900 114.900 118.557 -3.657 RESID 55 (Y): HA 4.560 4.560 4.166 0.394 RESID 55 (Y): C 178.900 178.900 176.751 2.149 RESID 55 (Y): CA 62.400 62.400 59.556 2.845 RESID 55 (Y): CB 37.300 37.300 37.038 0.262 RESID 55 (Y): H 8.350 8.350 8.172 0.178 RESID 56 (D): N 119.600 119.600 118.774 0.826 RESID 56 (D): HA 4.560 4.560 4.487 0.073 RESID 56 (D): C 177.300 177.300 177.031 0.269 RESID 56 (D): CA 57.200 57.200 55.991 1.209 RESID 56 (D): CB 40.600 40.600 40.566 0.034 RESID 56 (D): H 8.320 8.320 7.979 0.341 RESID 57 (D): N 116.600 116.600 118.896 -2.296 RESID 57 (D): HA 4.940 4.940 4.603 0.337 RESID 57 (D): C 178.100 178.100 177.600 0.500 RESID 57 (D): CA 52.400 52.400 55.623 -3.223 RESID 57 (D): CB 41.100 41.100 41.933 -0.833 RESID 57 (D): H 7.740 7.740 7.707 0.033 RESID 58 (S): N 117.600 117.600 112.722 4.878 RESID 58 (S): HA 4.800 4.800 4.569 0.231 RESID 58 (S): C 174.600 174.600 175.678 -1.078 RESID 58 (S): CA 60.200 60.200 59.477 0.723 RESID 58 (S): CB 63.000 63.000 64.355 -1.355 RESID 58 (S): H 8.130 8.130 7.930 0.200 RESID 59 (S): N 105.400 105.400 114.746 -9.346 RESID 59 (S): HA 4.580 4.580 4.130 0.450 RESID 59 (S): C 173.200 173.200 174.768 -1.568 RESID 59 (S): CA 60.500 60.500 61.707 -1.207 RESID 59 (S): CB 66.100 66.100 61.460 4.640 RESID 59 (S): H 9.010 9.010 8.170 0.840 RESID 60 (K): N 123.100 123.100 121.853 1.247 RESID 60 (K): HA 4.080 4.080 4.551 -0.471 RESID 60 (K): C 176.500 176.500 178.252 -1.752 RESID 60 (K): CA 61.000 61.000 58.192 2.808 RESID 60 (K): CB 32.800 32.800 32.795 0.005 RESID 60 (K): H 7.450 7.450 8.266 -0.816 RESID 61 (A): N 120.700 120.700 121.572 -0.872 RESID 61 (A): HA 4.130 4.130 4.140 -0.010 RESID 61 (A): C 181.800 181.800 179.028 2.772 RESID 61 (A): CA 55.500 55.500 54.565 0.935 RESID 61 (A): CB 17.900 17.900 17.845 0.055 RESID 61 (A): H 8.800 8.800 7.862 0.938 RESID 62 (A): N 119.900 119.900 121.018 -1.118 RESID 62 (A): HA 4.040 4.040 3.727 0.313 RESID 62 (A): C 178.600 178.600 178.750 -0.150 RESID 62 (A): CA 55.400 55.400 54.313 1.087 RESID 62 (A): CB 19.700 19.700 18.068 1.632 RESID 62 (A): H 8.760 8.760 8.157 0.603 RESID 63 (F): N 120.400 120.400 116.141 4.259 RESID 63 (F): HA 3.660 3.660 4.399 -0.739 RESID 63 (F): C 177.300 177.300 177.735 -0.435 RESID 63 (F): CA 62.200 62.200 60.946 1.254 RESID 63 (F): CB 39.600 39.600 38.775 0.825 RESID 63 (F): H 9.380 9.380 7.646 1.734 RESID 64 (D): N 119.700 119.700 119.428 0.272 RESID 64 (D): HA 4.410 4.410 4.408 0.002 RESID 64 (D): C 180.200 180.200 178.150 2.050 RESID 64 (D): CA 57.700 57.700 57.301 0.399 RESID 64 (D): CB 39.600 39.600 40.221 -0.621 RESID 64 (D): H 9.180 9.180 7.713 1.467 RESID 65 (K): N 119.800 119.800 120.701 -0.901 RESID 65 (K): HA 4.080 4.080 3.932 0.148 RESID 65 (K): C 179.100 179.100 178.286 0.814 RESID 65 (K): CA 59.600 59.600 58.572 1.028 RESID 65 (K): CB 32.500 32.500 31.601 0.899 RESID 65 (K): H 7.420 7.420 7.683 -0.263 RESID 66 (F): N 123.400 123.400 116.608 6.792 RESID 66 (F): HA 4.340 4.340 4.601 -0.261 RESID 66 (F): C 175.900 175.900 178.838 -2.938 RESID 66 (F): CA 59.900 59.900 59.544 0.356 RESID 66 (F): CB 38.300 38.300 38.264 0.036 RESID 66 (F): H 8.000 8.000 6.907 1.093 RESID 67 (V): N 120.200 120.200 119.023 1.177 RESID 67 (V): HA 2.600 2.600 3.826 -1.226 RESID 67 (V): C 177.700 177.700 176.716 0.984 RESID 67 (V): CA 67.100 67.100 64.935 2.165 RESID 67 (V): CB 31.700 31.700 31.882 -0.182 RESID 67 (V): H 8.500 8.500 7.663 0.837 RESID 68 (E): N 118.300 118.300 117.806 0.494 RESID 68 (E): HA 3.800 3.800 4.121 -0.321 RESID 68 (E): C 178.800 178.800 177.725 1.075 RESID 68 (E): CA 59.500 59.500 58.633 0.867 RESID 68 (E): CB 29.400 29.400 29.048 0.352 RESID 68 (E): H 7.510 7.510 7.612 -0.102 RESID 69 (D): N 121.400 121.400 119.776 1.624 RESID 69 (D): HA 4.360 4.360 4.541 -0.181 RESID 69 (D): C 178.100 178.100 178.218 -0.118 RESID 69 (D): CA 56.500 56.500 57.160 -0.660 RESID 69 (D): CB 40.900 40.900 40.694 0.206 RESID 69 (D): H 7.750 7.750 7.754 -0.004 RESID 70 (V): N 117.600 117.600 118.691 -1.091 RESID 70 (V): HA 3.050 3.050 3.673 -0.623 RESID 70 (V): C 179.900 179.900 177.709 2.191 RESID 70 (V): CA 67.500 67.500 66.777 0.723 RESID 70 (V): CB 32.400 32.400 31.270 1.130 RESID 70 (V): H 8.230 8.230 7.175 1.055 RESID 71 (K): N 120.900 120.900 117.132 3.768 RESID 71 (K): HA 3.450 3.450 4.089 -0.639 RESID 71 (K): C 177.700 177.700 177.881 -0.181 RESID 71 (K): CA 61.900 61.900 58.870 3.030 RESID 71 (K): CB 32.400 32.400 31.444 0.956 RESID 71 (K): H 8.900 8.900 8.277 0.623 RESID 72 (S): N 114.200 114.200 114.679 -0.479 RESID 72 (S): HA 4.340 4.340 4.528 -0.188 RESID 72 (S): C 178.300 178.300 177.441 0.859 RESID 72 (S): CA 61.500 61.500 59.773 1.727 RESID 72 (S): CB 63.000 63.000 62.943 0.057 RESID 72 (S): H 8.000 8.000 7.651 0.349 RESID 73 (R): N 119.700 119.700 121.392 -1.692 RESID 73 (R): HA 4.160 4.160 4.145 0.015 RESID 73 (R): C 177.000 177.000 177.688 -0.688 RESID 73 (R): CA 58.700 58.700 59.256 -0.556 RESID 73 (R): CB 30.300 30.300 30.679 -0.379 RESID 73 (R): H 8.430 8.430 7.917 0.513 RESID 74 (T): N 103.500 103.500 111.252 -7.752 RESID 74 (T): HA 4.210 4.210 4.501 -0.291 RESID 74 (T): C 173.500 173.500 173.574 -0.074 RESID 74 (T): CA 60.300 60.300 61.839 -1.539 RESID 74 (T): CB 70.100 70.100 68.377 1.723 RESID 74 (T): H 7.400 7.400 7.573 -0.173 RESID 75 (D): N 121.300 121.300 120.960 0.340 RESID 75 (D): HA 4.280 4.280 4.530 -0.250 RESID 75 (D): C 176.500 176.500 176.279 0.221 RESID 75 (D): CA 55.300 55.300 55.554 -0.254 RESID 75 (D): CB 38.400 38.400 41.634 -3.234 RESID 75 (D): H 7.900 7.900 7.974 -0.074 RESID 76 (N): N 116.400 116.400 117.859 -1.459 RESID 76 (N): HA 4.000 4.000 4.758 -0.758 RESID 76 (N): C 173.600 173.600 175.554 -1.954 RESID 76 (N): CA 54.000 54.000 52.772 1.228 RESID 76 (N): CB 36.600 36.600 39.578 -2.978 RESID 76 (N): H 9.070 9.070 8.122 0.948 RESID 77 (L): N 112.300 112.300 119.879 -7.579 RESID 77 (L): HA 3.670 3.670 4.486 -0.816 RESID 77 (L): C 175.200 175.200 176.946 -1.746 RESID 77 (L): CA 55.900 55.900 55.321 0.579 RESID 77 (L): CB 37.900 37.900 42.258 -4.358 RESID 77 (L): H 7.840 7.840 8.350 -0.510 RESID 78 (T): N 106.000 106.000 113.962 -7.962 RESID 78 (T): HA 4.220 4.220 4.491 -0.271 RESID 78 (T): C 172.200 172.200 172.805 -0.605 RESID 78 (T): CA 60.600 60.600 61.903 -1.303 RESID 78 (T): CB 69.300 69.300 68.780 0.520 RESID 78 (T): H 8.240 8.240 7.573 0.667 RESID 79 (D): N 118.600 118.600 124.283 -5.683 RESID 79 (D): HA 4.730 4.730 4.843 -0.113 RESID 79 (D): C 173.000 173.000 173.959 -0.959 RESID 79 (D): CA 51.500 51.500 52.793 -1.293 RESID 79 (D): CB 44.300 44.300 43.302 0.998 RESID 79 (D): H 7.490 7.490 7.994 -0.504 RESID 80 (C): N 115.900 115.900 119.434 -3.534 RESID 80 (C): HA 4.470 4.470 4.366 0.104 RESID 80 (C): C 174.000 174.000 173.887 0.113 RESID 80 (C): CA 56.300 56.300 58.192 -1.892 RESID 80 (C): CB 29.500 29.500 28.017 1.483 RESID 80 (C): H 8.480 8.480 8.454 0.026 RESID 81 (R): N 115.600 115.600 124.157 -8.557 RESID 81 (R): HA 4.680 4.680 4.901 -0.221 RESID 81 (R): C 175.500 175.500 174.229 1.271 RESID 81 (R): CA 54.200 54.200 54.309 -0.109 RESID 81 (R): CB 39.000 39.000 34.282 4.718 RESID 81 (R): H 8.380 8.380 7.900 0.480 RESID 82 (Y): N 114.200 114.200 122.388 -8.188 RESID 82 (Y): HA 5.780 5.780 4.765 1.015 RESID 82 (Y): C 175.200 175.200 174.255 0.945 RESID 82 (Y): CA 55.200 55.200 56.766 -1.566 RESID 82 (Y): CB 42.200 42.200 42.197 0.003 RESID 82 (Y): H 8.170 8.170 9.431 -1.261 RESID 83 (A): N 121.300 121.300 125.194 -3.894 RESID 83 (A): HA 5.730 5.730 5.034 0.696 RESID 83 (A): C 175.900 175.900 174.626 1.274 RESID 83 (A): CA 52.000 52.000 50.137 1.863 RESID 83 (A): CB 24.300 24.300 22.942 1.357 RESID 83 (A): H 8.780 8.780 8.895 -0.115 RESID 84 (V): N 111.700 111.700 122.610 -10.910 RESID 84 (V): HA 6.180 6.180 5.228 0.952 RESID 84 (V): C 176.900 176.900 173.641 3.259 RESID 84 (V): CA 58.800 58.800 60.541 -1.740 RESID 84 (V): CB 35.600 35.600 35.467 0.133 RESID 84 (V): H 9.150 9.150 8.138 1.012 RESID 85 (F): N 121.600 121.600 123.410 -1.810 RESID 85 (F): HA 4.710 4.710 5.220 -0.510 RESID 85 (F): C 176.500 176.500 172.482 4.018 RESID 85 (F): CA 57.200 57.200 56.513 0.688 RESID 85 (F): CB 43.900 43.900 41.184 2.716 RESID 85 (F): H 8.780 8.780 8.277 0.503 RESID 86 (D): N 126.700 126.700 120.625 6.075 RESID 86 (D): HA 4.830 4.830 4.999 -0.169 RESID 86 (D): C 171.800 171.800 174.934 -3.134 RESID 86 (D): CA 54.300 54.300 53.194 1.106 RESID 86 (D): CB 40.300 40.300 43.232 -2.932 RESID 86 (D): H 7.490 7.490 8.852 -1.362 RESID 87 (F): N 135.000 135.000 127.440 7.560 RESID 87 (F): HA 3.980 3.980 4.818 -0.838 RESID 87 (F): C 173.600 173.600 173.970 -0.370 RESID 87 (F): CA 59.700 59.700 56.550 3.150 RESID 87 (F): CB 42.900 42.900 42.538 0.362 RESID 87 (F): H 9.600 9.600 8.067 1.533 RESID 88 (K): N 127.700 127.700 126.779 0.921 RESID 88 (K): HA 5.260 5.260 4.556 0.704 RESID 88 (K): C 176.200 176.200 175.100 1.100 RESID 88 (K): CA 55.500 55.500 55.401 0.099 RESID 88 (K): CB 33.100 33.100 32.802 0.298 RESID 88 (K): H 7.550 7.550 7.729 -0.179 RESID 89 (F): N 119.700 119.700 123.066 -3.366 RESID 89 (F): HA 5.290 5.290 4.955 0.335 RESID 89 (F): C 172.100 172.100 173.513 -1.413 RESID 89 (F): CA 56.300 56.300 55.453 0.847 RESID 89 (F): CB 40.200 40.200 41.405 -1.205 RESID 89 (F): H 9.600 9.600 8.915 0.685 RESID 90 (T): N 111.800 111.800 112.293 -0.493 RESID 90 (T): HA 5.170 5.170 4.457 0.713 RESID 90 (T): C 174.100 174.100 173.395 0.705 RESID 90 (T): CA 60.500 60.500 60.950 -0.450 RESID 90 (T): CB 71.200 71.200 70.901 0.299 RESID 90 (T): H 8.170 8.170 8.439 -0.269 RESID 91 (C): N 121.300 121.300 122.171 -0.871 RESID 91 (C): HA 4.880 4.880 4.679 0.201 RESID 91 (C): C 173.600 173.600 174.377 -0.777 RESID 91 (C): CA 57.200 57.200 57.649 -0.449 RESID 91 (C): CB 30.300 30.300 31.921 -1.621 RESID 91 (C): H 8.810 8.810 8.335 0.475 RESID 92 (S): N 120.800 120.800 118.913 1.887 RESID 92 (S): HA 4.180 4.180 4.475 -0.295 RESID 92 (S): C 173.600 173.600 174.178 -0.578 RESID 92 (S): CA 58.300 58.300 58.073 0.227 RESID 92 (S): CB 64.000 64.000 63.310 0.690 RESID 92 (S): H 8.960 8.960 8.533 0.427 RESID 93 (R): N 123.600 123.600 128.373 -4.773 RESID 93 (R): HA 4.710 4.710 4.309 0.401 RESID 93 (R): C 176.300 176.300 174.847 1.453 RESID 93 (R): CA 54.800 54.800 55.966 -1.166 RESID 93 (R): CB 32.800 32.800 28.914 3.886 RESID 93 (R): H 8.140 8.140 8.761 -0.621 RESID 94 (V): N 124.700 124.700 125.907 -1.207 RESID 94 (V): HA 3.850 3.850 4.319 -0.469 RESID 94 (V): C 177.400 177.400 175.273 2.127 RESID 94 (V): CA 64.300 64.300 61.907 2.393 RESID 94 (V): CB 31.900 31.900 33.545 -1.645 RESID 94 (V): H 8.880 8.880 7.999 0.881 RESID 95 (G): N 115.100 115.100 116.569 -1.469 RESID 95 (G): C 174.100 174.100 173.414 0.686 RESID 95 (G): CA 45.800 45.800 45.362 0.438 RESID 95 (G): H 8.900 8.900 8.560 0.340 RESID 96 (A): N 123.000 123.000 128.083 -5.083 RESID 96 (A): HA 4.520 4.520 4.650 -0.130 RESID 96 (A): C 177.500 177.500 176.284 1.216 RESID 96 (A): CA 52.100 52.100 51.408 0.692 RESID 96 (A): CB 20.300 20.300 19.305 0.995 RESID 96 (A): H 8.070 8.070 8.343 -0.273 RESID 97 (G): N 107.800 107.800 109.717 -1.917 RESID 97 (G): C 174.000 174.000 172.502 1.498 RESID 97 (G): CA 45.300 45.300 45.054 0.246 RESID 97 (G): H 8.270 8.270 8.001 0.269 RESID 98 (T): N 115.600 115.600 113.349 2.251 RESID 98 (T): HA 4.720 4.720 4.307 0.413 RESID 98 (T): C 174.300 174.300 174.055 0.245 RESID 98 (T): CA 61.900 61.900 60.502 1.399 RESID 98 (T): CB 70.400 70.400 69.811 0.589 RESID 98 (T): H 8.330 8.330 8.234 0.096 RESID 99 (S): N 119.900 119.900 116.140 3.760 RESID 99 (S): HA 4.660 4.660 4.922 -0.262 RESID 99 (S): C 173.000 173.000 173.965 -0.965 RESID 99 (S): CA 57.700 57.700 56.523 1.177 RESID 99 (S): CB 65.300 65.300 65.257 0.043 RESID 99 (S): H 8.760 8.760 8.472 0.288 RESID 100 (K): N 123.800 123.800 119.241 4.559 RESID 100 (K): HA 4.260 4.260 4.099 0.161 RESID 100 (K): C 175.600 175.600 175.531 0.069 RESID 100 (K): CA 56.900 56.900 56.877 0.023 RESID 100 (K): CB 33.000 33.000 31.535 1.465 RESID 100 (K): H 8.280 8.280 8.286 -0.006 RESID 101 (M): N 123.200 123.200 123.674 -0.474 RESID 101 (M): HA 4.510 4.510 4.638 -0.128 RESID 101 (M): C 172.700 172.700 173.556 -0.856 RESID 101 (M): CA 54.600 54.600 54.130 0.470 RESID 101 (M): CB 35.900 35.900 38.116 -2.216 RESID 101 (M): H 8.910 8.910 7.551 1.359 RESID 102 (D): N 119.000 119.000 119.153 -0.153 RESID 102 (D): HA 5.690 5.690 5.359 0.331 RESID 102 (D): C 175.600 175.600 175.381 0.219 RESID 102 (D): CA 52.500 52.500 52.621 -0.121 RESID 102 (D): CB 42.700 42.700 43.329 -0.629 RESID 102 (D): H 8.030 8.030 8.381 -0.351 RESID 103 (K): N 122.100 122.100 121.363 0.737 RESID 103 (K): HA 4.810 4.810 4.601 0.209 RESID 103 (K): C 174.400 174.400 175.512 -1.112 RESID 103 (K): CA 53.400 53.400 54.526 -1.126 RESID 103 (K): CB 36.500 36.500 35.566 0.934 RESID 103 (K): H 9.340 9.340 8.454 0.886 RESID 104 (I): N 123.500 123.500 128.162 -4.662 RESID 104 (I): HA 3.780 3.780 4.364 -0.584 RESID 104 (I): C 175.900 175.900 175.079 0.821 RESID 104 (I): CA 61.700 61.700 61.716 -0.016 RESID 104 (I): CB 37.700 37.700 38.644 -0.944 RESID 104 (I): H 8.810 8.810 8.713 0.097 RESID 105 (I): N 119.200 119.200 123.814 -4.614 RESID 105 (I): HA 5.310 5.310 4.919 0.391 RESID 105 (I): C 174.200 174.200 173.477 0.723 RESID 105 (I): CA 59.700 59.700 58.549 1.151 RESID 105 (I): CB 39.800 39.800 41.068 -1.268 RESID 105 (I): H 8.130 8.130 8.604 -0.474 RESID 106 (F): N 125.800 125.800 123.162 2.638 RESID 106 (F): HA 5.680 5.680 5.234 0.446 RESID 106 (F): C 173.500 173.500 173.730 -0.230 RESID 106 (F): CA 56.000 56.000 55.841 0.159 RESID 106 (F): CB 43.000 43.000 42.840 0.160 RESID 106 (F): H 9.570 9.570 8.080 1.490 RESID 107 (L): N 125.900 125.900 123.671 2.229 RESID 107 (L): HA 5.300 5.300 5.516 -0.216 RESID 107 (L): C 174.600 174.600 175.181 -0.581 RESID 107 (L): CA 53.300 53.300 52.788 0.512 RESID 107 (L): CB 44.400 44.400 44.780 -0.380 RESID 107 (L): H 9.320 9.320 8.730 0.590 RESID 108 (Q): N 124.800 124.800 122.322 2.478 RESID 108 (Q): HA 4.670 4.670 4.429 0.241 RESID 108 (Q): C 173.900 173.900 175.103 -1.203 RESID 108 (Q): CA 55.500 55.500 55.593 -0.093 RESID 108 (Q): CB 30.200 30.200 30.432 -0.232 RESID 108 (Q): H 8.620 8.620 8.922 -0.302 RESID 109 (I): N 128.400 128.400 125.413 2.987 RESID 109 (I): HA 4.340 4.340 4.512 -0.172 RESID 109 (I): C 173.800 173.800 174.581 -0.781 RESID 109 (I): CA 61.500 61.500 58.839 2.661 RESID 109 (I): CB 37.600 37.600 36.435 1.165 RESID 109 (I): H 8.550 8.550 8.387 0.163 RESID 110 (C): N 125.800 125.800 125.817 -0.017 RESID 110 (C): HA 5.340 5.340 4.780 0.560 RESID 110 (C): C 171.200 171.200 172.323 -1.123 RESID 110 (C): CA 54.400 54.400 56.035 -1.635 RESID 110 (C): CB 29.400 29.400 31.020 -1.620 RESID 110 (C): H 8.330 8.330 8.188 0.141 RESID 111 (P): HA 4.470 4.470 4.365 0.105 RESID 111 (P): CA 59.500 59.500 62.836 -3.336 RESID 112 (D): N 120.600 120.600 121.831 -1.231 RESID 112 (D): HA 4.260 4.260 4.390 -0.130 RESID 112 (D): C 177.400 177.400 178.118 -0.718 RESID 112 (D): CA 57.700 57.700 56.750 0.950 RESID 112 (D): CB 41.300 41.300 40.941 0.359 RESID 112 (D): H 8.390 8.390 8.682 -0.292 RESID 113 (G): N 103.400 103.400 106.023 -2.623 RESID 113 (G): C 174.500 174.500 174.020 0.480 RESID 113 (G): CA 45.500 45.500 44.175 1.325 RESID 113 (G): H 8.520 8.520 8.277 0.243 RESID 114 (A): N 122.000 122.000 123.709 -1.709 RESID 114 (A): HA 4.360 4.360 4.458 -0.098 RESID 114 (A): C 176.200 176.200 176.264 -0.064 RESID 114 (A): CA 51.000 51.000 51.023 -0.023 RESID 114 (A): CB 20.500 20.500 20.859 -0.359 RESID 114 (A): H 7.560 7.560 7.155 0.405 RESID 115 (S): N 115.900 115.900 115.434 0.466 RESID 115 (S): HA 4.400 4.400 4.299 0.101 RESID 115 (S): C 175.600 175.600 176.006 -0.406 RESID 115 (S): CA 57.700 57.700 58.382 -0.682 RESID 115 (S): CB 64.400 64.400 63.916 0.484 RESID 115 (S): H 8.620 8.620 8.409 0.211 RESID 116 (I): N 123.700 123.700 126.951 -3.251 RESID 116 (I): HA 4.740 4.740 3.790 0.950 RESID 116 (I): C 177.600 177.600 176.961 0.639 RESID 116 (I): CA 61.900 61.900 64.492 -2.591 RESID 116 (I): CB 37.800 37.800 38.053 -0.253 RESID 116 (I): H 8.810 8.810 8.808 0.002 RESID 117 (K): N 119.200 119.200 118.085 1.115 RESID 117 (K): HA 4.080 4.080 4.079 0.001 RESID 117 (K): C 179.400 179.400 178.727 0.673 RESID 117 (K): CA 59.600 59.600 59.016 0.584 RESID 117 (K): CB 32.700 32.700 31.216 1.484 RESID 117 (K): H 8.140 8.140 8.424 -0.284 RESID 118 (K): N 118.700 118.700 119.650 -0.950 RESID 118 (K): HA 4.290 4.290 4.117 0.173 RESID 118 (K): C 178.700 178.700 179.051 -0.351 RESID 118 (K): CA 58.500 58.500 59.539 -1.039 RESID 118 (K): CB 32.500 32.500 31.940 0.560 RESID 118 (K): H 7.570 7.570 7.869 -0.299 RESID 119 (K): N 118.900 118.900 117.879 1.021 RESID 119 (K): HA 4.340 4.340 4.653 -0.313 RESID 119 (K): C 179.600 179.600 178.885 0.715 RESID 119 (K): CA 61.300 61.300 59.249 2.050 RESID 119 (K): CB 32.300 32.300 32.095 0.205 RESID 119 (K): H 8.450 8.450 7.796 0.654 RESID 120 (M): N 117.400 117.400 117.646 -0.246 RESID 120 (M): HA 4.290 4.290 4.335 -0.045 RESID 120 (M): C 179.500 179.500 178.002 1.498 RESID 120 (M): CA 59.100 59.100 58.935 0.165 RESID 120 (M): CB 32.400 32.400 33.509 -1.109 RESID 120 (M): H 8.420 8.420 7.617 0.803 RESID 121 (V): N 121.800 121.800 119.361 2.439 RESID 121 (V): HA 3.980 3.980 3.737 0.243 RESID 121 (V): C 179.200 179.200 178.545 0.655 RESID 121 (V): CA 66.200 66.200 66.722 -0.521 RESID 121 (V): CB 32.300 32.300 31.317 0.983 RESID 121 (V): H 8.000 8.000 8.483 -0.483 RESID 122 (Y): N 121.300 121.300 119.362 1.938 RESID 122 (Y): HA 4.230 4.230 4.450 -0.220 RESID 122 (Y): C 180.700 180.700 176.669 4.031 RESID 122 (Y): CA 61.400 61.400 60.000 1.400 RESID 122 (Y): CB 38.300 38.300 36.997 1.303 RESID 122 (Y): H 8.610 8.610 8.938 -0.328 RESID 123 (A): N 124.000 124.000 123.164 0.836 RESID 123 (A): HA 4.360 4.360 3.522 0.838 RESID 123 (A): C 180.800 180.800 179.465 1.335 RESID 123 (A): CA 55.800 55.800 54.855 0.945 RESID 123 (A): CB 18.200 18.200 17.613 0.587 RESID 123 (A): H 8.760 8.760 7.297 1.463 RESID 124 (S): N 113.200 113.200 112.368 0.832 RESID 124 (S): HA 4.340 4.340 4.142 0.198 RESID 124 (S): C 176.400 176.400 176.900 -0.500 RESID 124 (S): CA 61.500 61.500 60.916 0.584 RESID 124 (S): CB 63.300 63.300 63.067 0.233 RESID 124 (S): H 8.500 8.500 7.825 0.675 RESID 125 (S): N 115.200 115.200 118.778 -3.578 RESID 125 (S): HA 4.460 4.460 4.258 0.202 RESID 125 (S): C 173.100 173.100 175.799 -2.699 RESID 125 (S): CA 59.400 59.400 61.898 -2.498 RESID 125 (S): CB 63.400 63.400 63.318 0.082 RESID 125 (S): H 7.480 7.480 7.537 -0.057 RESID 126 (A): N 122.600 122.600 123.783 -1.183 RESID 126 (A): HA 3.780 3.780 4.049 -0.269 RESID 126 (A): C 178.600 178.600 178.915 -0.315 RESID 126 (A): CA 54.900 54.900 54.575 0.325 RESID 126 (A): CB 18.700 18.700 18.113 0.587 RESID 126 (A): H 7.100 7.100 8.339 -1.239 RESID 127 (A): N 118.800 118.800 120.381 -1.581 RESID 127 (A): HA 3.860 3.860 3.830 0.030 RESID 127 (A): C 179.700 179.700 178.514 1.186 RESID 127 (A): CA 55.200 55.200 55.128 0.072 RESID 127 (A): CB 17.700 17.700 18.211 -0.511 RESID 127 (A): H 8.480 8.480 7.882 0.598 RESID 128 (A): N 120.700 120.700 120.630 0.070 RESID 128 (A): HA 3.990 3.990 4.006 -0.016 RESID 128 (A): C 180.600 180.600 178.994 1.606 RESID 128 (A): CA 55.100 55.100 54.685 0.415 RESID 128 (A): CB 17.900 17.900 18.686 -0.785 RESID 128 (A): H 7.800 7.800 7.363 0.437 RESID 129 (I): N 114.900 114.900 119.691 -4.791 RESID 129 (I): HA 3.780 3.780 3.581 0.199 RESID 129 (I): C 176.100 176.100 176.905 -0.805 RESID 129 (I): CA 63.300 63.300 63.435 -0.135 RESID 129 (I): CB 37.200 37.200 37.317 -0.117 RESID 129 (I): H 7.180 7.180 7.350 -0.170 RESID 130 (K): N 122.400 122.400 119.139 3.261 RESID 130 (K): HA 3.870 3.870 3.511 0.359 RESID 130 (K): C 178.400 178.400 178.381 0.019 RESID 130 (K): CA 61.100 61.100 59.542 1.558 RESID 130 (K): CB 31.500 31.500 31.909 -0.409 RESID 130 (K): H 7.870 7.870 8.214 -0.344 RESID 131 (T): N 113.000 113.000 116.010 -3.010 RESID 131 (T): HA 3.870 3.870 4.022 -0.152 RESID 131 (T): C 176.300 176.300 176.928 -0.628 RESID 131 (T): CA 65.900 65.900 66.398 -0.498 RESID 131 (T): CB 68.700 68.700 67.984 0.716 RESID 131 (T): H 8.000 8.000 7.489 0.511 RESID 132 (S): N 117.300 117.300 116.123 1.177 RESID 132 (S): HA 4.100 4.100 4.212 -0.112 RESID 132 (S): C 174.900 174.900 175.192 -0.292 RESID 132 (S): CA 61.900 61.900 61.591 0.309 RESID 132 (S): CB 63.300 63.300 63.054 0.246 RESID 132 (S): H 7.290 7.290 7.599 -0.309 RESID 133 (L): N 118.100 118.100 115.674 2.426 RESID 133 (L): HA 3.700 3.700 4.443 -0.743 RESID 133 (L): C 176.600 176.600 177.327 -0.727 RESID 133 (L): CA 56.300 56.300 55.762 0.538 RESID 133 (L): CB 40.400 40.400 41.873 -1.473 RESID 133 (L): H 7.330 7.330 7.111 0.219 RESID 134 (G): N 105.600 105.600 103.018 2.582 RESID 134 (G): C 174.800 174.800 174.016 0.784 RESID 134 (G): CA 45.300 45.300 45.293 0.007 RESID 134 (G): H 7.420 7.420 8.232 -0.812 RESID 135 (T): N 116.600 116.600 115.021 1.579 RESID 135 (T): HA 3.870 3.870 3.619 0.251 RESID 135 (T): C 176.000 176.000 173.582 2.418 RESID 135 (T): CA 63.900 63.900 65.388 -1.488 RESID 135 (T): CB 68.600 68.600 67.911 0.689 RESID 135 (T): H 8.450 8.450 7.983 0.467 RESID 136 (G): N 109.300 109.300 106.937 2.363 RESID 136 (G): C 175.000 175.000 174.194 0.806 RESID 136 (G): CA 45.700 45.700 45.049 0.651 RESID 136 (G): H 8.720 8.720 7.990 0.730 RESID 137 (K): N 118.500 118.500 119.821 -1.321 RESID 137 (K): HA 4.500 4.500 4.332 0.168 RESID 137 (K): C 176.200 176.200 176.247 -0.047 RESID 137 (K): CA 56.300 56.300 57.174 -0.874 RESID 137 (K): CB 34.100 34.100 32.647 1.453 RESID 137 (K): H 8.110 8.110 8.232 -0.122 RESID 138 (I): N 111.400 111.400 113.998 -2.598 RESID 138 (I): HA 5.050 5.050 4.461 0.589 RESID 138 (I): C 174.700 174.700 174.618 0.082 RESID 138 (I): CA 59.500 59.500 58.962 0.538 RESID 138 (I): CB 41.600 41.600 40.695 0.905 RESID 138 (I): H 7.270 7.270 7.113 0.157 RESID 139 (L): N 124.600 124.600 124.051 0.549 RESID 139 (L): HA 4.690 4.690 4.664 0.026 RESID 139 (L): C 175.600 175.600 175.782 -0.182 RESID 139 (L): CA 54.200 54.200 53.799 0.401 RESID 139 (L): CB 43.800 43.800 41.356 2.444 RESID 139 (L): H 8.450 8.450 8.606 -0.156 RESID 140 (Q): N 123.500 123.500 124.651 -1.151 RESID 140 (Q): HA 5.350 5.350 5.417 -0.067 RESID 140 (Q): C 174.900 174.900 174.777 0.123 RESID 140 (Q): CA 55.800 55.800 54.602 1.198 RESID 140 (Q): CB 30.900 30.900 30.602 0.298 RESID 140 (Q): H 8.590 8.590 8.197 0.393 RESID 141 (F): N 120.500 120.500 121.544 -1.044 RESID 141 (F): HA 4.870 4.870 4.732 0.138 RESID 141 (F): C 174.700 174.700 173.760 0.940 RESID 141 (F): CA 57.300 57.300 57.645 -0.345 RESID 141 (F): CB 42.800 42.800 44.168 -1.368 RESID 141 (F): H 9.280 9.280 8.610 0.670 RESID 142 (Q): N 123.700 123.700 123.510 0.190 RESID 142 (Q): HA 4.880 4.880 4.819 0.061 RESID 142 (Q): C 174.900 174.900 175.107 -0.207 RESID 142 (Q): CA 55.500 55.500 55.084 0.416 RESID 142 (Q): CB 30.200 30.200 30.244 -0.044 RESID 142 (Q): H 9.080 9.080 8.738 0.342 RESID 143 (V): N 120.900 120.900 122.788 -1.888 RESID 143 (V): HA 4.600 4.600 4.576 0.024 RESID 143 (V): C 174.800 174.800 174.669 0.131 RESID 143 (V): CA 60.900 60.900 60.503 0.397 RESID 143 (V): CB 35.700 35.700 33.459 2.241 RESID 143 (V): H 8.560 8.560 8.893 -0.333 RESID 144 (S): N 120.500 120.500 120.699 -0.199 RESID 144 (S): HA 4.740 4.740 4.639 0.101 RESID 144 (S): C 173.200 173.200 175.026 -1.826 RESID 144 (S): CA 58.200 58.200 59.524 -1.324 RESID 144 (S): CB 65.600 65.600 64.194 1.406 RESID 144 (S): H 9.640 9.640 8.733 0.907 RESID 145 (D): N 118.600 118.600 121.858 -3.258 RESID 145 (D): HA 4.700 4.700 4.640 0.060 RESID 145 (D): C 175.500 175.500 177.036 -1.536 RESID 145 (D): CA 53.300 53.300 53.643 -0.343 RESID 145 (D): CB 44.100 44.100 42.386 1.714 RESID 145 (D): H 7.760 7.760 7.902 -0.142 RESID 146 (E): N 119.900 119.900 122.932 -3.032 RESID 146 (E): HA 3.780 3.780 4.054 -0.274 RESID 146 (E): C 177.800 177.800 178.263 -0.463 RESID 146 (E): CA 59.700 59.700 59.141 0.559 RESID 146 (E): CB 29.800 29.800 29.778 0.022 RESID 146 (E): H 8.950 8.950 8.850 0.100 RESID 147 (S): N 116.700 116.700 115.464 1.236 RESID 147 (S): HA 4.190 4.190 4.273 -0.083 RESID 147 (S): C 176.600 176.600 176.285 0.315 RESID 147 (S): CA 61.500 61.500 61.215 0.284 RESID 147 (S): CB 60.100 60.100 62.885 -2.785 RESID 147 (S): H 8.660 8.660 9.098 -0.438 RESID 148 (E): N 120.300 120.300 121.053 -0.753 RESID 148 (E): HA 4.160 4.160 4.112 0.048 RESID 148 (E): C 176.200 176.200 176.585 -0.385 RESID 148 (E): CA 57.600 57.600 57.428 0.172 RESID 148 (E): CB 30.900 30.900 28.811 2.089 RESID 148 (E): H 7.940 7.940 7.535 0.405 RESID 149 (M): N 116.000 116.000 116.183 -0.183 RESID 149 (M): HA 4.530 4.530 4.523 0.007 RESID 149 (M): C 173.000 173.000 175.880 -2.880 RESID 149 (M): CA 53.400 53.400 55.166 -1.766 RESID 149 (M): CB 32.900 32.900 33.092 -0.192 RESID 149 (M): H 7.500 7.500 7.333 0.167 RESID 150 (S): N 112.400 112.400 114.637 -2.237 RESID 150 (S): HA 4.710 4.710 4.478 0.232 RESID 150 (S): C 174.100 174.100 175.741 -1.641 RESID 150 (S): CA 56.900 56.900 56.387 0.513 RESID 150 (S): CB 65.300 65.300 65.248 0.052 RESID 150 (S): H 7.100 7.100 7.548 -0.448 RESID 151 (H): N 125.700 125.700 123.649 2.051 RESID 151 (H): HA 4.670 4.670 4.084 0.586 RESID 151 (H): C 175.900 175.900 176.514 -0.614 RESID 151 (H): CA 62.300 62.300 58.311 3.989 RESID 151 (H): CB 31.900 31.900 28.679 3.221 RESID 151 (H): H 9.510 9.510 8.721 0.789 RESID 152 (K): N 115.700 115.700 120.627 -4.927 RESID 152 (K): HA 3.690 3.690 3.680 0.010 RESID 152 (K): C 178.700 178.700 178.762 -0.062 RESID 152 (K): CA 59.200 59.200 59.024 0.176 RESID 152 (K): CB 32.700 32.700 31.485 1.215 RESID 152 (K): H 8.380 8.380 7.241 1.139 RESID 153 (E): N 117.400 117.400 119.110 -1.710 RESID 153 (E): HA 4.070 4.070 4.166 -0.096 RESID 153 (E): C 179.100 179.100 178.579 0.521 RESID 153 (E): CA 58.500 58.500 57.270 1.230 RESID 153 (E): CB 29.300 29.300 29.513 -0.213 RESID 153 (E): H 7.360 7.360 8.058 -0.698 RESID 154 (L): N 121.200 121.200 122.243 -1.043 RESID 154 (L): HA 3.530 3.530 3.909 -0.379 RESID 154 (L): C 178.300 178.300 177.960 0.340 RESID 154 (L): CA 57.300 57.300 58.203 -0.903 RESID 154 (L): CB 40.500 40.500 41.941 -1.440 RESID 154 (L): H 7.730 7.730 7.279 0.451 RESID 155 (L): N 118.500 118.500 113.374 5.126 RESID 155 (L): HA 3.410 3.410 4.202 -0.792 RESID 155 (L): C 179.900 179.900 178.198 1.702 RESID 155 (L): CA 57.600 57.600 56.898 0.702 RESID 155 (L): CB 41.200 41.200 41.108 0.092 RESID 155 (L): H 8.350 8.350 7.536 0.814 RESID 156 (N): N 117.900 117.900 119.278 -1.378 RESID 156 (N): HA 4.360 4.360 4.239 0.121 RESID 156 (N): C 178.000 178.000 177.200 0.800 RESID 156 (N): CA 56.300 56.300 56.839 -0.539 RESID 156 (N): CB 38.400 38.400 38.551 -0.151 RESID 156 (N): H 7.750 7.750 7.665 0.085 RESID 157 (K): N 119.800 119.800 118.735 1.065 RESID 157 (K): HA 4.080 4.080 4.160 -0.080 RESID 157 (K): C 179.800 179.800 178.281 1.519 RESID 157 (K): CA 59.100 59.100 58.746 0.354 RESID 157 (K): CB 32.500 32.500 31.873 0.627 RESID 157 (K): H 7.770 7.770 7.940 -0.170 RESID 158 (L): N 120.900 120.900 121.374 -0.474 RESID 158 (L): HA 3.950 3.950 4.260 -0.310 RESID 158 (L): C 179.000 179.000 178.453 0.547 RESID 158 (L): CA 57.800 57.800 57.012 0.788 RESID 158 (L): CB 41.200 41.200 41.746 -0.546 RESID 158 (L): H 8.200 8.200 7.309 0.891 RESID 159 (G): N 106.500 106.500 106.223 0.277 RESID 159 (G): C 176.300 176.300 176.324 -0.024 RESID 159 (G): CA 46.900 46.900 47.365 -0.465 RESID 159 (G): H 8.290 8.290 8.472 -0.182 RESID 160 (E): N 120.700 120.700 119.780 0.920 RESID 160 (E): HA 4.070 4.070 4.143 -0.073 RESID 160 (E): C 177.800 177.800 177.631 0.169 RESID 160 (E): CA 58.300 58.300 58.744 -0.444 RESID 160 (E): CB 30.000 30.000 29.892 0.107 RESID 160 (E): H 7.850 7.850 7.861 -0.011 RESID 161 (K): N 118.100 118.100 117.653 0.447 RESID 161 (K): HA 4.070 4.070 4.190 -0.120 RESID 161 (K): C 177.600 177.600 179.448 -1.848 RESID 161 (K): CA 57.800 57.800 57.902 -0.102 RESID 161 (K): CB 33.200 33.200 32.357 0.843 RESID 161 (K): H 7.660 7.660 7.688 -0.028 RESID 162 (Y): N 115.400 115.400 120.909 -5.509 RESID 162 (Y): HA 4.750 4.750 4.267 0.483 RESID 162 (Y): C 176.000 176.000 176.646 -0.646 RESID 162 (Y): CA 59.000 59.000 59.922 -0.922 RESID 162 (Y): CB 39.800 39.800 38.986 0.814 RESID 162 (Y): H 8.090 8.090 8.198 -0.108 RESID 163 (G): N 109.000 109.000 105.647 3.353 RESID 163 (G): C 173.500 173.500 173.869 -0.369 RESID 163 (G): CA 45.500 45.500 44.331 1.169 RESID 163 (G): H 8.090 8.090 7.801 0.289 RESID 164 (D): N 120.100 120.100 120.819 -0.719 RESID 164 (D): HA 4.640 4.640 4.567 0.073 RESID 164 (D): C 175.300 175.300 175.791 -0.491 RESID 164 (D): CA 54.600 54.600 55.042 -0.442 RESID 164 (D): CB 41.700 41.700 42.054 -0.354 RESID 164 (D): H 8.320 8.320 7.543 0.777 N HA C CA CB H RESID 3 (S): ----- -0.676 ----- -1.998 -2.225 ----- RESID 4 (G): 0.814 ----- -1.392 -0.696 ----- 0.690 RESID 5 (V): -0.108 0.206 -0.499 -2.007 0.423 0.129 RESID 6 (M): -5.696 -0.078 0.043 -0.111 1.191 -0.988 RESID 7 (V): -2.151 -0.086 0.845 0.952 -0.544 0.355 RESID 8 (D): 1.001 -0.132 0.204 1.641 2.695 0.452 RESID 9 (P): ----- 0.224 ----- -1.112 ----- ----- RESID 10 (D): -2.393 0.267 0.521 -0.976 -0.292 1.131 RESID 11 (V): 3.169 -0.185 -1.358 0.911 -0.408 0.702 RESID 12 (Q): 0.029 -0.098 0.281 0.963 0.186 0.108 RESID 13 (T): 0.993 -0.110 0.714 0.071 -0.256 0.013 RESID 14 (S): -0.904 0.001 -0.857 2.014 -0.229 0.513 RESID 15 (F): 0.700 0.063 1.293 0.519 1.632 0.679 RESID 16 (Q): 3.994 -0.089 -0.153 0.442 -0.642 0.760 RESID 17 (K): -0.067 -0.164 -2.552 0.798 1.020 -0.309 RESID 18 (L): -3.749 -0.395 -4.480 0.254 1.767 0.192 RESID 19 (S): -4.196 -0.223 -2.483 -2.036 2.127 -0.289 RESID 20 (E): -0.142 0.137 -1.119 -1.061 1.492 -0.219 RESID 21 (G): -1.610 ----- 1.698 1.947 ----- 0.748 RESID 22 (R): 0.543 -0.631 -0.771 1.249 -0.066 -0.023 RESID 23 (K): -0.670 -0.258 -2.044 -1.547 -1.906 -0.062 RESID 24 (E): -1.022 -0.031 1.021 0.629 1.556 -0.467 RESID 25 (Y): -5.624 -0.248 -1.344 -1.774 1.141 -0.664 RESID 26 (R): -2.328 0.073 -0.335 -2.938 -0.839 0.530 RESID 27 (Y): -4.514 -0.413 -1.097 -0.100 0.169 0.009 RESID 28 (I): -6.057 0.318 0.595 0.381 0.514 0.480 RESID 29 (I): 3.796 -0.640 1.033 1.221 -0.920 1.041 RESID 30 (F): 3.324 0.219 -0.356 -0.753 -1.698 0.398 RESID 31 (K): -0.455 -0.148 -1.424 -1.110 0.578 -0.665 RESID 32 (I): -1.762 0.057 1.512 0.826 0.773 -0.134 RESID 33 (D): 0.352 0.018 -1.290 0.521 1.220 0.331 RESID 34 (E): -2.713 -0.413 -2.131 0.235 -2.058 0.217 RESID 35 (N): -3.055 -0.258 -1.329 -0.943 -0.943 0.271 RESID 36 (K): -0.415 0.748 0.236 -0.268 0.771 -0.210 RESID 37 (V): 5.368 0.103 -0.256 0.612 0.410 0.420 RESID 38 (I): -1.516 -0.420 0.281 0.190 1.921 1.640 RESID 39 (V): -4.999 -0.584 -0.647 1.766 1.796 0.971 RESID 40 (E): 3.770 -0.675 1.399 3.356 -0.414 0.682 RESID 41 (A): -5.414 -0.063 -3.007 1.287 1.981 -0.882 RESID 42 (A): 5.332 -0.145 -0.253 0.491 -2.201 0.369 RESID 43 (V): 7.444 -0.115 0.281 0.648 1.071 -0.419 RESID 44 (T): 4.545 0.256 -1.546 -0.317 0.684 0.608 RESID 45 (Q): -0.346 -0.160 2.554 0.784 -1.228 0.198 RESID 46 (D): -1.442 0.043 1.724 0.695 0.885 -0.357 RESID 47 (Q): 0.820 -0.372 0.322 0.073 0.935 0.075 RESID 48 (L): 3.437 -0.339 -0.066 0.479 1.677 0.120 RESID 49 (G): -1.464 ----- 0.711 1.484 ----- -0.456 RESID 50 (I): -4.871 -0.040 1.344 -0.503 -1.037 -0.411 RESID 51 (T): -3.458 -0.052 -0.320 -2.035 0.737 -0.385 RESID 52 (G): 2.114 ----- -0.500 -0.231 ----- -0.193 RESID 53 (D): -2.349 0.080 3.208 -0.069 3.082 0.576 RESID 54 (D): 2.039 0.069 0.555 2.022 -0.062 0.530 RESID 55 (Y): -3.657 0.394 2.149 2.845 0.262 0.178 RESID 56 (D): 0.826 0.073 0.269 1.209 0.034 0.341 RESID 57 (D): -2.296 0.337 0.500 -3.223 -0.833 0.033 RESID 58 (S): 4.878 0.231 -1.078 0.723 -1.355 0.200 RESID 59 (S): -9.346 0.450 -1.568 -1.207 4.640 0.840 RESID 60 (K): 1.247 -0.471 -1.752 2.808 0.005 -0.816 RESID 61 (A): -0.872 -0.010 2.772 0.935 0.055 0.938 RESID 62 (A): -1.118 0.313 -0.150 1.087 1.632 0.603 RESID 63 (F): 4.259 -0.739 -0.435 1.254 0.825 1.734 RESID 64 (D): 0.272 0.002 2.050 0.399 -0.621 1.467 RESID 65 (K): -0.901 0.148 0.814 1.028 0.899 -0.263 RESID 66 (F): 6.792 -0.261 -2.938 0.356 0.036 1.093 RESID 67 (V): 1.177 -1.226 0.984 2.165 -0.182 0.837 RESID 68 (E): 0.494 -0.321 1.075 0.867 0.352 -0.102 RESID 69 (D): 1.624 -0.181 -0.118 -0.660 0.206 -0.004 RESID 70 (V): -1.091 -0.623 2.191 0.723 1.130 1.055 RESID 71 (K): 3.768 -0.639 -0.181 3.030 0.956 0.623 RESID 72 (S): -0.479 -0.188 0.859 1.727 0.057 0.349 RESID 73 (R): -1.692 0.015 -0.688 -0.556 -0.379 0.513 RESID 74 (T): -7.752 -0.291 -0.074 -1.539 1.723 -0.173 RESID 75 (D): 0.340 -0.250 0.221 -0.254 -3.234 -0.074 RESID 76 (N): -1.459 -0.758 -1.954 1.228 -2.978 0.948 RESID 77 (L): -7.579 -0.816 -1.746 0.579 -4.358 -0.510 RESID 78 (T): -7.962 -0.271 -0.605 -1.303 0.520 0.667 RESID 79 (D): -5.683 -0.113 -0.959 -1.293 0.998 -0.504 RESID 80 (C): -3.534 0.104 0.113 -1.892 1.483 0.026 RESID 81 (R): -8.557 -0.221 1.271 -0.109 4.718 0.480 RESID 82 (Y): -8.188 1.015 0.945 -1.566 0.003 -1.261 RESID 83 (A): -3.894 0.696 1.274 1.863 1.357 -0.115 RESID 84 (V): -10.910 0.952 3.259 -1.740 0.133 1.012 RESID 85 (F): -1.810 -0.510 4.018 0.688 2.716 0.503 RESID 86 (D): 6.075 -0.169 -3.134 1.106 -2.932 -1.362 RESID 87 (F): 7.560 -0.838 -0.370 3.150 0.362 1.533 RESID 88 (K): 0.921 0.704 1.100 0.099 0.298 -0.179 RESID 89 (F): -3.366 0.335 -1.413 0.847 -1.205 0.685 RESID 90 (T): -0.493 0.713 0.705 -0.450 0.299 -0.269 RESID 91 (C): -0.871 0.201 -0.777 -0.449 -1.621 0.475 RESID 92 (S): 1.887 -0.295 -0.578 0.227 0.690 0.427 RESID 93 (R): -4.773 0.401 1.453 -1.166 3.886 -0.621 RESID 94 (V): -1.207 -0.469 2.127 2.393 -1.645 0.881 RESID 95 (G): -1.469 ----- 0.686 0.438 ----- 0.340 RESID 96 (A): -5.083 -0.130 1.216 0.692 0.995 -0.273 RESID 97 (G): -1.917 ----- 1.498 0.246 ----- 0.269 RESID 98 (T): 2.251 0.413 0.245 1.399 0.589 0.096 RESID 99 (S): 3.760 -0.262 -0.965 1.177 0.043 0.288 RESID 100 (K): 4.559 0.161 0.069 0.023 1.465 -0.006 RESID 101 (M): -0.474 -0.128 -0.856 0.470 -2.216 1.359 RESID 102 (D): -0.153 0.331 0.219 -0.121 -0.629 -0.351 RESID 103 (K): 0.737 0.209 -1.112 -1.126 0.934 0.886 RESID 104 (I): -4.662 -0.584 0.821 -0.016 -0.944 0.097 RESID 105 (I): -4.614 0.391 0.723 1.151 -1.268 -0.474 RESID 106 (F): 2.638 0.446 -0.230 0.159 0.160 1.490 RESID 107 (L): 2.229 -0.216 -0.581 0.512 -0.380 0.590 RESID 108 (Q): 2.478 0.241 -1.203 -0.093 -0.232 -0.302 RESID 109 (I): 2.987 -0.172 -0.781 2.661 1.165 0.163 RESID 110 (C): -0.017 0.560 -1.123 -1.635 -1.620 0.141 RESID 111 (P): ----- 0.105 ----- -3.336 ----- ----- RESID 112 (D): -1.231 -0.130 -0.718 0.950 0.359 -0.292 RESID 113 (G): -2.623 ----- 0.480 1.325 ----- 0.243 RESID 114 (A): -1.709 -0.098 -0.064 -0.023 -0.359 0.405 RESID 115 (S): 0.466 0.101 -0.406 -0.682 0.484 0.211 RESID 116 (I): -3.251 0.950 0.639 -2.591 -0.253 0.002 RESID 117 (K): 1.115 0.001 0.673 0.584 1.484 -0.284 RESID 118 (K): -0.950 0.173 -0.351 -1.039 0.560 -0.299 RESID 119 (K): 1.021 -0.313 0.715 2.050 0.205 0.654 RESID 120 (M): -0.246 -0.045 1.498 0.165 -1.109 0.803 RESID 121 (V): 2.439 0.243 0.655 -0.521 0.983 -0.483 RESID 122 (Y): 1.938 -0.220 4.031 1.400 1.303 -0.328 RESID 123 (A): 0.836 0.838 1.335 0.945 0.587 1.463 RESID 124 (S): 0.832 0.198 -0.500 0.584 0.233 0.675 RESID 125 (S): -3.578 0.202 -2.699 -2.498 0.082 -0.057 RESID 126 (A): -1.183 -0.269 -0.315 0.325 0.587 -1.239 RESID 127 (A): -1.581 0.030 1.186 0.072 -0.511 0.598 RESID 128 (A): 0.070 -0.016 1.606 0.415 -0.785 0.437 RESID 129 (I): -4.791 0.199 -0.805 -0.135 -0.117 -0.170 RESID 130 (K): 3.261 0.359 0.019 1.558 -0.409 -0.344 RESID 131 (T): -3.010 -0.152 -0.628 -0.498 0.716 0.511 RESID 132 (S): 1.177 -0.112 -0.292 0.309 0.246 -0.309 RESID 133 (L): 2.426 -0.743 -0.727 0.538 -1.473 0.219 RESID 134 (G): 2.582 ----- 0.784 0.007 ----- -0.812 RESID 135 (T): 1.579 0.251 2.418 -1.488 0.689 0.467 RESID 136 (G): 2.363 ----- 0.806 0.651 ----- 0.730 RESID 137 (K): -1.321 0.168 -0.047 -0.874 1.453 -0.122 RESID 138 (I): -2.598 0.589 0.082 0.538 0.905 0.157 RESID 139 (L): 0.549 0.026 -0.182 0.401 2.444 -0.156 RESID 140 (Q): -1.151 -0.067 0.123 1.198 0.298 0.393 RESID 141 (F): -1.044 0.138 0.940 -0.345 -1.368 0.670 RESID 142 (Q): 0.190 0.061 -0.207 0.416 -0.044 0.342 RESID 143 (V): -1.888 0.024 0.131 0.397 2.241 -0.333 RESID 144 (S): -0.199 0.101 -1.826 -1.324 1.406 0.907 RESID 145 (D): -3.258 0.060 -1.536 -0.343 1.714 -0.142 RESID 146 (E): -3.032 -0.274 -0.463 0.559 0.022 0.100 RESID 147 (S): 1.236 -0.083 0.315 0.284 -2.785 -0.438 RESID 148 (E): -0.753 0.048 -0.385 0.172 2.089 0.405 RESID 149 (M): -0.183 0.007 -2.880 -1.766 -0.192 0.167 RESID 150 (S): -2.237 0.232 -1.641 0.513 0.052 -0.448 RESID 151 (H): 2.051 0.586 -0.614 3.989 3.221 0.789 RESID 152 (K): -4.927 0.010 -0.062 0.176 1.215 1.139 RESID 153 (E): -1.710 -0.096 0.521 1.230 -0.213 -0.698 RESID 154 (L): -1.043 -0.379 0.340 -0.903 -1.440 0.451 RESID 155 (L): 5.126 -0.792 1.702 0.702 0.092 0.814 RESID 156 (N): -1.378 0.121 0.800 -0.539 -0.151 0.085 RESID 157 (K): 1.065 -0.080 1.519 0.354 0.627 -0.170 RESID 158 (L): -0.474 -0.310 0.547 0.788 -0.546 0.891 RESID 159 (G): 0.277 ----- -0.024 -0.465 ----- -0.182 RESID 160 (E): 0.920 -0.073 0.169 -0.444 0.107 -0.011 RESID 161 (K): 0.447 -0.120 -1.848 -0.102 0.843 -0.028 RESID 162 (Y): -5.509 0.483 -0.646 -0.922 0.814 -0.108 RESID 163 (G): 3.353 ----- -0.369 1.169 ----- 0.289 RESID 164 (D): -0.719 0.073 -0.491 -0.442 -0.354 0.777 DATA CS_STAT_INFO N RMS: 3.359 ppm Count: 160 Average Difference: 0.627 +/- 3.311 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 174 Average Difference: 0.038 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 1.353 ppm Count: 159 Average Difference: -0.002 +/- 1.358 ppm DATA CS_STAT_INFO CA RMS: 1.284 ppm Count: 163 Average Difference: -0.209 +/- 1.271 ppm DATA CS_STAT_INFO CB RMS: 1.443 ppm Count: 150 Average Difference: -0.286 +/- 1.419 ppm DATA CS_STAT_INFO HN RMS: 0.619 ppm Count: 160 Average Difference: -0.206 +/- 0.586 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.100 115.100 117.781 -2.681 RESID 2 (S): HA 4.820 4.820 4.506 0.314 RESID 2 (S): CA 62.300 62.300 60.158 2.142 RESID 2 (S): CB 67.300 67.300 63.960 3.340 RESID 2 (S): H 8.350 8.350 9.062 -0.712 RESID 3 (S): HA 3.860 3.860 4.562 -0.702 RESID 3 (S): CA 55.800 55.800 59.054 -3.255 RESID 3 (S): CB 61.300 61.300 63.532 -2.232 RESID 4 (G): N 110.700 110.700 108.590 2.110 RESID 4 (G): C 173.400 173.400 174.487 -1.087 RESID 4 (G): CA 45.100 45.100 45.507 -0.407 RESID 4 (G): H 8.320 8.320 8.184 0.136 RESID 5 (V): N 119.400 119.400 119.374 0.026 RESID 5 (V): HA 4.200 4.200 3.972 0.228 RESID 5 (V): C 175.300 175.300 175.629 -0.329 RESID 5 (V): CA 61.700 61.700 62.611 -0.911 RESID 5 (V): CB 33.100 33.100 32.498 0.602 RESID 5 (V): H 7.810 7.810 7.644 0.166 RESID 6 (M): N 124.000 124.000 129.295 -5.295 RESID 6 (M): HA 4.650 4.650 4.648 0.002 RESID 6 (M): C 174.800 174.800 174.977 -0.177 RESID 6 (M): CA 54.200 54.200 54.655 -0.455 RESID 6 (M): CB 36.000 36.000 33.331 2.670 RESID 6 (M): H 8.180 8.180 8.853 -0.673 RESID 7 (V): N 122.400 122.400 124.156 -1.756 RESID 7 (V): HA 4.090 4.090 4.114 -0.024 RESID 7 (V): C 175.500 175.500 174.705 0.795 RESID 7 (V): CA 62.300 62.300 61.628 0.672 RESID 7 (V): CB 32.500 32.500 33.212 -0.712 RESID 7 (V): H 8.790 8.790 8.500 0.290 RESID 8 (D): N 131.400 131.400 129.652 1.748 RESID 8 (D): HA 4.710 4.710 4.760 -0.050 RESID 8 (D): C 175.800 175.800 176.642 -0.842 RESID 8 (D): CA 53.900 53.900 52.163 1.738 RESID 8 (D): CB 44.800 44.800 42.354 2.446 RESID 8 (D): H 8.800 8.800 8.505 0.295 RESID 9 (P): HA 4.480 4.480 4.270 0.210 RESID 9 (P): CA 63.000 63.000 64.031 -1.031 RESID 10 (D): N 116.700 116.700 120.098 -3.398 RESID 10 (D): HA 4.780 4.780 4.361 0.419 RESID 10 (D): C 179.100 179.100 178.198 0.902 RESID 10 (D): CA 56.200 56.200 57.511 -1.311 RESID 10 (D): CB 40.700 40.700 40.852 -0.152 RESID 10 (D): H 9.060 9.060 8.184 0.876 RESID 11 (V): N 122.600 122.600 119.309 3.291 RESID 11 (V): HA 3.630 3.630 3.118 0.512 RESID 11 (V): C 176.900 176.900 177.601 -0.701 RESID 11 (V): CA 67.400 67.400 66.946 0.454 RESID 11 (V): CB 31.100 31.100 31.343 -0.243 RESID 11 (V): H 8.510 8.510 7.388 1.122 RESID 12 (Q): N 117.400 117.400 117.270 0.130 RESID 12 (Q): HA 4.030 4.030 4.149 -0.119 RESID 12 (Q): C 178.800 178.800 178.725 0.075 RESID 12 (Q): CA 59.800 59.800 58.842 0.958 RESID 12 (Q): CB 29.000 29.000 28.431 0.569 RESID 12 (Q): H 7.740 7.740 7.659 0.081 RESID 13 (T): N 113.600 113.600 116.627 -3.027 RESID 13 (T): HA 4.020 4.020 4.024 -0.004 RESID 13 (T): C 177.600 177.600 176.983 0.617 RESID 13 (T): CA 66.100 66.100 66.562 -0.462 RESID 13 (T): CB 68.400 68.400 68.345 0.055 RESID 13 (T): H 7.910 7.910 7.649 0.261 RESID 14 (S): N 118.100 118.100 117.766 0.334 RESID 14 (S): HA 4.330 4.330 4.135 0.195 RESID 14 (S): C 175.900 175.900 176.444 -0.544 RESID 14 (S): CA 63.400 63.400 61.696 1.704 RESID 14 (S): CB 62.300 62.300 62.507 -0.207 RESID 14 (S): H 8.630 8.630 7.865 0.765 RESID 15 (F): N 122.400 122.400 120.256 2.144 RESID 15 (F): HA 4.260 4.260 4.411 -0.151 RESID 15 (F): C 178.900 178.900 177.538 1.362 RESID 15 (F): CA 62.200 62.200 60.887 1.313 RESID 15 (F): CB 40.000 40.000 38.456 1.544 RESID 15 (F): H 8.280 8.280 7.343 0.937 RESID 16 (Q): N 121.400 121.400 119.707 1.693 RESID 16 (Q): HA 3.970 3.970 4.065 -0.095 RESID 16 (Q): C 177.600 177.600 178.601 -1.001 RESID 16 (Q): CA 59.400 59.400 59.389 0.011 RESID 16 (Q): CB 28.100 28.100 28.659 -0.558 RESID 16 (Q): H 8.600 8.600 7.914 0.686 RESID 17 (K): N 117.000 117.000 117.434 -0.434 RESID 17 (K): HA 4.180 4.180 4.208 -0.028 RESID 17 (K): C 175.200 175.200 177.499 -2.299 RESID 17 (K): CA 58.800 58.800 58.722 0.078 RESID 17 (K): CB 33.300 33.300 32.195 1.105 RESID 17 (K): H 7.440 7.440 7.495 -0.055 RESID 18 (L): N 118.900 118.900 121.025 -2.125 RESID 18 (L): HA 4.440 4.440 4.802 -0.362 RESID 18 (L): C 173.600 173.600 178.813 -5.213 RESID 18 (L): CA 57.200 57.200 57.051 0.149 RESID 18 (L): CB 44.200 44.200 42.838 1.362 RESID 18 (L): H 7.510 7.510 7.622 -0.112 RESID 19 (S): N 110.200 110.200 114.338 -4.138 RESID 19 (S): HA 3.980 3.980 4.287 -0.307 RESID 19 (S): C 174.400 174.400 176.483 -2.083 RESID 19 (S): CA 59.500 59.500 61.433 -1.933 RESID 19 (S): CB 65.200 65.200 62.887 2.313 RESID 19 (S): H 7.860 7.860 8.620 -0.760 RESID 20 (E): N 120.500 120.500 119.010 1.490 RESID 20 (E): HA 4.530 4.530 4.536 -0.006 RESID 20 (E): C 176.100 176.100 176.234 -0.134 RESID 20 (E): CA 55.400 55.400 55.732 -0.332 RESID 20 (E): CB 31.700 31.700 30.471 1.229 RESID 20 (E): H 7.990 7.990 7.879 0.111 RESID 21 (G): N 107.000 107.000 107.720 -0.720 RESID 21 (G): C 175.400 175.400 172.924 2.476 RESID 21 (G): CA 46.800 46.800 45.386 1.414 RESID 21 (G): H 8.480 8.480 7.554 0.926 RESID 22 (R): N 124.100 124.100 122.529 1.571 RESID 22 (R): HA 4.130 4.130 4.946 -0.816 RESID 22 (R): C 175.900 175.900 176.972 -1.072 RESID 22 (R): CA 56.900 56.900 54.657 2.243 RESID 22 (R): CB 29.900 29.900 30.058 -0.158 RESID 22 (R): H 8.680 8.680 8.706 -0.026 RESID 23 (K): N 117.800 117.800 119.076 -1.276 RESID 23 (K): HA 3.950 3.950 4.132 -0.182 RESID 23 (K): C 176.200 176.200 177.782 -1.582 RESID 23 (K): CA 57.200 57.200 59.006 -1.806 RESID 23 (K): CB 29.900 29.900 32.010 -2.110 RESID 23 (K): H 8.130 8.130 8.270 -0.140 RESID 24 (E): N 117.900 117.900 118.798 -0.898 RESID 24 (E): HA 3.910 3.910 4.023 -0.113 RESID 24 (E): C 177.500 177.500 176.734 0.766 RESID 24 (E): CA 58.500 58.500 57.433 1.067 RESID 24 (E): CB 30.900 30.900 29.411 1.489 RESID 24 (E): H 8.170 8.170 8.591 -0.421 RESID 25 (Y): N 113.100 113.100 120.507 -7.407 RESID 25 (Y): HA 4.530 4.530 4.802 -0.272 RESID 25 (Y): C 173.600 173.600 175.662 -2.062 RESID 25 (Y): CA 55.300 55.300 56.610 -1.310 RESID 25 (Y): CB 40.200 40.200 38.201 1.999 RESID 25 (Y): H 6.950 6.950 7.844 -0.894 RESID 26 (R): N 120.500 120.500 124.168 -3.668 RESID 26 (R): HA 4.660 4.660 4.380 0.280 RESID 26 (R): C 174.600 174.600 175.201 -0.601 RESID 26 (R): CA 54.000 54.000 57.476 -3.476 RESID 26 (R): CB 31.500 31.500 31.246 0.254 RESID 26 (R): H 9.450 9.450 8.839 0.611 RESID 27 (Y): N 109.700 109.700 114.180 -4.480 RESID 27 (Y): HA 4.930 4.930 5.242 -0.312 RESID 27 (Y): C 172.700 172.700 173.210 -0.510 RESID 27 (Y): CA 56.200 56.200 55.807 0.393 RESID 27 (Y): CB 40.800 40.800 40.599 0.201 RESID 27 (Y): H 7.450 7.450 7.412 0.038 RESID 28 (I): N 117.400 117.400 123.325 -5.925 RESID 28 (I): HA 4.780 4.780 4.394 0.386 RESID 28 (I): C 174.400 174.400 173.622 0.778 RESID 28 (I): CA 60.200 60.200 59.244 0.956 RESID 28 (I): CB 43.300 43.300 41.986 1.313 RESID 28 (I): H 8.750 8.750 8.725 0.025 RESID 29 (I): N 125.100 125.100 123.317 1.783 RESID 29 (I): HA 4.670 4.670 5.053 -0.383 RESID 29 (I): C 174.600 174.600 173.486 1.114 RESID 29 (I): CA 60.800 60.800 59.834 0.966 RESID 29 (I): CB 40.500 40.500 41.696 -1.196 RESID 29 (I): H 9.180 9.180 7.848 1.332 RESID 30 (F): N 126.100 126.100 122.209 3.891 RESID 30 (F): HA 5.760 5.760 5.451 0.309 RESID 30 (F): C 174.100 174.100 174.270 -0.170 RESID 30 (F): CA 55.900 55.900 56.586 -0.685 RESID 30 (F): CB 42.300 42.300 44.073 -1.773 RESID 30 (F): H 9.650 9.650 8.775 0.875 RESID 31 (K): N 118.900 118.900 119.608 -0.708 RESID 31 (K): HA 5.320 5.320 5.117 0.203 RESID 31 (K): C 173.000 173.000 174.826 -1.826 RESID 31 (K): CA 53.800 53.800 54.606 -0.806 RESID 31 (K): CB 38.100 38.100 35.756 2.344 RESID 31 (K): H 8.990 8.990 9.355 -0.365 RESID 32 (I): N 120.500 120.500 121.767 -1.267 RESID 32 (I): HA 4.780 4.780 4.458 0.322 RESID 32 (I): C 175.200 175.200 175.443 -0.243 RESID 32 (I): CA 60.700 60.700 60.846 -0.146 RESID 32 (I): CB 41.300 41.300 39.356 1.944 RESID 32 (I): H 8.420 8.420 8.660 -0.240 RESID 33 (D): N 130.100 130.100 127.452 2.648 RESID 33 (D): HA 4.880 4.880 4.721 0.159 RESID 33 (D): C 175.300 175.300 176.322 -1.022 RESID 33 (D): CA 53.500 53.500 53.623 -0.123 RESID 33 (D): CB 44.500 44.500 43.099 1.401 RESID 33 (D): H 9.270 9.270 7.939 1.331 RESID 34 (E): N 123.600 123.600 123.467 0.133 RESID 34 (E): HA 3.730 3.730 4.205 -0.475 RESID 34 (E): C 175.000 175.000 177.361 -2.361 RESID 34 (E): CA 58.200 58.200 58.441 -0.241 RESID 34 (E): CB 27.500 27.500 29.690 -2.190 RESID 34 (E): H 9.040 9.040 8.715 0.325 RESID 35 (N): N 114.200 114.200 117.813 -3.613 RESID 35 (N): HA 4.380 4.380 4.623 -0.243 RESID 35 (N): C 173.500 173.500 175.478 -1.978 RESID 35 (N): CA 53.700 53.700 54.578 -0.878 RESID 35 (N): CB 38.500 38.500 39.899 -1.399 RESID 35 (N): H 8.570 8.570 8.699 -0.129 RESID 36 (K): N 118.400 118.400 119.587 -1.187 RESID 36 (K): HA 5.340 5.340 4.577 0.763 RESID 36 (K): C 174.900 174.900 176.179 -1.279 RESID 36 (K): CA 54.500 54.500 54.488 0.012 RESID 36 (K): CB 36.100 36.100 34.625 1.475 RESID 36 (K): H 7.750 7.750 8.081 -0.331 RESID 37 (V): N 122.900 122.900 120.028 2.872 RESID 37 (V): HA 4.550 4.550 4.286 0.264 RESID 37 (V): C 174.600 174.600 174.411 0.189 RESID 37 (V): CA 62.000 62.000 61.936 0.064 RESID 37 (V): CB 32.300 32.300 30.409 1.891 RESID 37 (V): H 8.790 8.790 8.768 0.022 RESID 38 (I): N 119.600 119.600 123.946 -4.346 RESID 38 (I): HA 4.880 4.880 5.118 -0.238 RESID 38 (I): C 176.200 176.200 175.591 0.609 RESID 38 (I): CA 59.300 59.300 58.162 1.138 RESID 38 (I): CB 42.800 42.800 42.487 0.313 RESID 38 (I): H 9.230 9.230 8.275 0.955 RESID 39 (V): N 121.300 121.300 126.743 -5.443 RESID 39 (V): HA 3.850 3.850 4.697 -0.847 RESID 39 (V): C 175.300 175.300 175.733 -0.433 RESID 39 (V): CA 63.900 63.900 62.096 1.804 RESID 39 (V): CB 32.100 32.100 31.596 0.504 RESID 39 (V): H 9.070 9.070 8.138 0.932 RESID 40 (E): N 131.200 131.200 126.796 4.404 RESID 40 (E): HA 4.270 4.270 4.866 -0.596 RESID 40 (E): C 176.000 176.000 174.479 1.521 RESID 40 (E): CA 57.200 57.200 54.062 3.138 RESID 40 (E): CB 32.300 32.300 33.224 -0.924 RESID 40 (E): H 9.230 9.230 8.408 0.822 RESID 41 (A): N 118.100 118.100 124.503 -6.403 RESID 41 (A): HA 4.440 4.440 4.492 -0.052 RESID 41 (A): C 173.300 173.300 176.351 -3.051 RESID 41 (A): CA 52.000 52.000 50.857 1.143 RESID 41 (A): CB 21.800 21.800 19.086 2.714 RESID 41 (A): H 7.670 7.670 8.351 -0.681 RESID 42 (A): N 127.600 127.600 127.378 0.222 RESID 42 (A): HA 4.520 4.520 4.671 -0.151 RESID 42 (A): C 174.900 174.900 176.204 -1.304 RESID 42 (A): CA 51.700 51.700 50.676 1.024 RESID 42 (A): CB 19.100 19.100 21.180 -2.080 RESID 42 (A): H 8.480 8.480 8.181 0.299 RESID 43 (V): N 124.900 124.900 117.852 7.048 RESID 43 (V): HA 4.350 4.350 4.281 0.069 RESID 43 (V): C 176.100 176.100 175.554 0.546 RESID 43 (V): CA 62.100 62.100 61.127 0.973 RESID 43 (V): CB 34.300 34.300 32.148 2.152 RESID 43 (V): H 7.820 7.820 8.197 -0.377 RESID 44 (T): N 119.400 119.400 116.108 3.292 RESID 44 (T): HA 4.800 4.800 4.773 0.027 RESID 44 (T): C 174.300 174.300 176.024 -1.724 RESID 44 (T): CA 60.300 60.300 61.178 -0.878 RESID 44 (T): CB 71.200 71.200 71.229 -0.029 RESID 44 (T): H 8.670 8.670 8.131 0.539 RESID 45 (Q): N 119.800 119.800 120.727 -0.927 RESID 45 (Q): HA 4.010 4.010 4.185 -0.175 RESID 45 (Q): C 179.600 179.600 177.121 2.479 RESID 45 (Q): CA 59.000 59.000 58.784 0.216 RESID 45 (Q): CB 27.600 27.600 28.522 -0.922 RESID 45 (Q): H 8.660 8.660 8.955 -0.295 RESID 46 (D): N 117.300 117.300 118.890 -1.590 RESID 46 (D): HA 4.390 4.390 4.327 0.063 RESID 46 (D): C 178.900 178.900 177.277 1.623 RESID 46 (D): CA 57.100 57.100 56.670 0.430 RESID 46 (D): CB 40.800 40.800 40.035 0.765 RESID 46 (D): H 8.430 8.430 8.632 -0.202 RESID 47 (Q): N 118.900 118.900 117.919 0.981 RESID 47 (Q): HA 4.030 4.030 4.247 -0.217 RESID 47 (Q): C 178.000 178.000 177.695 0.305 RESID 47 (Q): CA 57.800 57.800 58.317 -0.517 RESID 47 (Q): CB 29.100 29.100 28.679 0.421 RESID 47 (Q): H 7.830 7.830 7.796 0.034 RESID 48 (L): N 118.100 118.100 113.328 4.772 RESID 48 (L): HA 4.180 4.180 4.699 -0.519 RESID 48 (L): C 177.600 177.600 177.966 -0.366 RESID 48 (L): CA 56.300 56.300 55.173 1.127 RESID 48 (L): CB 43.100 43.100 41.750 1.350 RESID 48 (L): H 7.560 7.560 7.446 0.114 RESID 49 (G): N 105.600 105.600 109.297 -3.697 RESID 49 (G): C 174.700 174.700 174.488 0.212 RESID 49 (G): CA 47.000 47.000 45.921 1.079 RESID 49 (G): H 7.570 7.570 7.872 -0.302 RESID 50 (I): N 117.700 117.700 120.111 -2.411 RESID 50 (I): HA 4.340 4.340 4.411 -0.071 RESID 50 (I): C 176.500 176.500 175.253 1.247 RESID 50 (I): CA 59.900 59.900 59.273 0.628 RESID 50 (I): CB 38.900 38.900 41.189 -2.289 RESID 50 (I): H 7.940 7.940 8.119 -0.179 RESID 51 (T): N 117.500 117.500 113.086 4.414 RESID 51 (T): HA 4.420 4.420 4.255 0.165 RESID 51 (T): C 174.900 174.900 176.192 -1.292 RESID 51 (T): CA 61.700 61.700 63.105 -1.405 RESID 51 (T): CB 69.900 69.900 68.979 0.921 RESID 51 (T): H 8.480 8.480 8.635 -0.155 RESID 52 (G): N 111.200 111.200 109.809 1.391 RESID 52 (G): C 172.700 172.700 173.153 -0.453 RESID 52 (G): CA 44.600 44.600 45.629 -1.029 RESID 52 (G): H 8.080 8.080 8.234 -0.154 RESID 53 (D): N 120.800 120.800 124.405 -3.605 RESID 53 (D): HA 4.660 4.660 4.778 -0.118 RESID 53 (D): C 177.800 177.800 175.024 2.776 RESID 53 (D): CA 53.900 53.900 54.012 -0.112 RESID 53 (D): CB 42.700 42.700 40.259 2.441 RESID 53 (D): H 8.490 8.490 7.947 0.543 RESID 54 (D): N 124.100 124.100 121.950 2.150 RESID 54 (D): HA 4.630 4.630 4.565 0.065 RESID 54 (D): C 177.100 177.100 176.858 0.242 RESID 54 (D): CA 56.600 56.600 54.658 1.942 RESID 54 (D): CB 42.800 42.800 41.939 0.861 RESID 54 (D): H 8.500 8.500 8.072 0.428 RESID 55 (Y): N 114.900 114.900 118.954 -4.054 RESID 55 (Y): HA 4.560 4.560 4.267 0.293 RESID 55 (Y): C 178.900 178.900 176.747 2.153 RESID 55 (Y): CA 62.400 62.400 59.208 3.192 RESID 55 (Y): CB 37.300 37.300 37.245 0.055 RESID 55 (Y): H 8.350 8.350 8.462 -0.112 RESID 56 (D): N 119.600 119.600 117.997 1.603 RESID 56 (D): HA 4.560 4.560 4.285 0.275 RESID 56 (D): C 177.300 177.300 176.713 0.587 RESID 56 (D): CA 57.200 57.200 55.511 1.689 RESID 56 (D): CB 40.600 40.600 40.247 0.353 RESID 56 (D): H 8.320 8.320 7.952 0.368 RESID 57 (D): N 116.600 116.600 118.834 -2.234 RESID 57 (D): HA 4.940 4.940 4.583 0.357 RESID 57 (D): C 178.100 178.100 177.572 0.528 RESID 57 (D): CA 52.400 52.400 55.332 -2.932 RESID 57 (D): CB 41.100 41.100 41.919 -0.819 RESID 57 (D): H 7.740 7.740 7.420 0.320 RESID 58 (S): N 117.600 117.600 112.637 4.963 RESID 58 (S): HA 4.800 4.800 4.570 0.230 RESID 58 (S): C 174.600 174.600 175.700 -1.100 RESID 58 (S): CA 60.200 60.200 58.644 1.556 RESID 58 (S): CB 63.000 63.000 64.394 -1.395 RESID 58 (S): H 8.130 8.130 7.872 0.258 RESID 59 (S): N 105.400 105.400 115.836 -10.436 RESID 59 (S): HA 4.580 4.580 4.151 0.429 RESID 59 (S): C 173.200 173.200 175.660 -2.460 RESID 59 (S): CA 60.500 60.500 61.693 -1.193 RESID 59 (S): CB 66.100 66.100 61.169 4.931 RESID 59 (S): H 9.010 9.010 8.587 0.423 RESID 60 (K): N 123.100 123.100 122.824 0.276 RESID 60 (K): HA 4.080 4.080 4.211 -0.131 RESID 60 (K): C 176.500 176.500 177.900 -1.400 RESID 60 (K): CA 61.000 61.000 58.804 2.196 RESID 60 (K): CB 32.800 32.800 32.346 0.454 RESID 60 (K): H 7.450 7.450 8.519 -1.069 RESID 61 (A): N 120.700 120.700 120.279 0.421 RESID 61 (A): HA 4.130 4.130 4.074 0.056 RESID 61 (A): C 181.800 181.800 178.622 3.178 RESID 61 (A): CA 55.500 55.500 54.331 1.169 RESID 61 (A): CB 17.900 17.900 17.788 0.112 RESID 61 (A): H 8.800 8.800 8.417 0.383 RESID 62 (A): N 119.900 119.900 121.401 -1.501 RESID 62 (A): HA 4.040 4.040 3.952 0.088 RESID 62 (A): C 178.600 178.600 178.918 -0.318 RESID 62 (A): CA 55.400 55.400 54.149 1.251 RESID 62 (A): CB 19.700 19.700 17.804 1.896 RESID 62 (A): H 8.760 8.760 7.186 1.574 RESID 63 (F): N 120.400 120.400 116.589 3.811 RESID 63 (F): HA 3.660 3.660 4.266 -0.606 RESID 63 (F): C 177.300 177.300 178.081 -0.781 RESID 63 (F): CA 62.200 62.200 60.713 1.487 RESID 63 (F): CB 39.600 39.600 38.106 1.494 RESID 63 (F): H 9.380 9.380 7.237 2.143 RESID 64 (D): N 119.700 119.700 119.167 0.533 RESID 64 (D): HA 4.410 4.410 4.367 0.043 RESID 64 (D): C 180.200 180.200 178.594 1.606 RESID 64 (D): CA 57.700 57.700 57.871 -0.171 RESID 64 (D): CB 39.600 39.600 40.321 -0.721 RESID 64 (D): H 9.180 9.180 7.758 1.422 RESID 65 (K): N 119.800 119.800 119.774 0.026 RESID 65 (K): HA 4.080 4.080 4.030 0.050 RESID 65 (K): C 179.100 179.100 178.621 0.479 RESID 65 (K): CA 59.600 59.600 58.640 0.960 RESID 65 (K): CB 32.500 32.500 31.971 0.529 RESID 65 (K): H 7.420 7.420 7.428 -0.008 RESID 66 (F): N 123.400 123.400 118.003 5.397 RESID 66 (F): HA 4.340 4.340 4.126 0.214 RESID 66 (F): C 175.900 175.900 178.314 -2.414 RESID 66 (F): CA 59.900 59.900 60.023 -0.123 RESID 66 (F): CB 38.300 38.300 38.202 0.098 RESID 66 (F): H 8.000 8.000 7.883 0.117 RESID 67 (V): N 120.200 120.200 118.360 1.840 RESID 67 (V): HA 2.600 2.600 3.831 -1.231 RESID 67 (V): C 177.700 177.700 176.908 0.792 RESID 67 (V): CA 67.100 67.100 64.809 2.291 RESID 67 (V): CB 31.700 31.700 31.907 -0.207 RESID 67 (V): H 8.500 8.500 8.239 0.261 RESID 68 (E): N 118.300 118.300 120.149 -1.849 RESID 68 (E): HA 3.800 3.800 3.965 -0.165 RESID 68 (E): C 178.800 178.800 178.422 0.378 RESID 68 (E): CA 59.500 59.500 59.136 0.364 RESID 68 (E): CB 29.400 29.400 29.223 0.177 RESID 68 (E): H 7.510 7.510 7.592 -0.082 RESID 69 (D): N 121.400 121.400 118.164 3.236 RESID 69 (D): HA 4.360 4.360 4.497 -0.137 RESID 69 (D): C 178.100 178.100 178.629 -0.529 RESID 69 (D): CA 56.500 56.500 56.896 -0.396 RESID 69 (D): CB 40.900 40.900 40.893 0.007 RESID 69 (D): H 7.750 7.750 7.582 0.168 RESID 70 (V): N 117.600 117.600 120.079 -2.479 RESID 70 (V): HA 3.050 3.050 3.652 -0.602 RESID 70 (V): C 179.900 179.900 178.189 1.711 RESID 70 (V): CA 67.500 67.500 66.026 1.474 RESID 70 (V): CB 32.400 32.400 31.151 1.249 RESID 70 (V): H 8.230 8.230 7.388 0.842 RESID 71 (K): N 120.900 120.900 118.596 2.304 RESID 71 (K): HA 3.450 3.450 4.031 -0.581 RESID 71 (K): C 177.700 177.700 178.361 -0.661 RESID 71 (K): CA 61.900 61.900 58.679 3.221 RESID 71 (K): CB 32.400 32.400 31.027 1.373 RESID 71 (K): H 8.900 8.900 8.022 0.878 RESID 72 (S): N 114.200 114.200 116.361 -2.161 RESID 72 (S): HA 4.340 4.340 4.247 0.093 RESID 72 (S): C 178.300 178.300 176.331 1.969 RESID 72 (S): CA 61.500 61.500 60.541 0.959 RESID 72 (S): CB 63.000 63.000 62.530 0.470 RESID 72 (S): H 8.000 8.000 7.706 0.294 RESID 73 (R): N 119.700 119.700 118.514 1.186 RESID 73 (R): HA 4.160 4.160 4.167 -0.007 RESID 73 (R): C 177.000 177.000 177.474 -0.474 RESID 73 (R): CA 58.700 58.700 57.949 0.751 RESID 73 (R): CB 30.300 30.300 30.032 0.268 RESID 73 (R): H 8.430 8.430 7.823 0.607 RESID 74 (T): N 103.500 103.500 107.822 -4.322 RESID 74 (T): HA 4.210 4.210 4.402 -0.192 RESID 74 (T): C 173.500 173.500 174.460 -0.960 RESID 74 (T): CA 60.300 60.300 62.431 -2.131 RESID 74 (T): CB 70.100 70.100 69.002 1.098 RESID 74 (T): H 7.400 7.400 7.635 -0.235 RESID 75 (D): N 121.300 121.300 121.815 -0.515 RESID 75 (D): HA 4.280 4.280 4.612 -0.332 RESID 75 (D): C 176.500 176.500 176.690 -0.190 RESID 75 (D): CA 55.300 55.300 54.944 0.356 RESID 75 (D): CB 38.400 38.400 41.847 -3.447 RESID 75 (D): H 7.900 7.900 7.702 0.198 RESID 76 (N): N 116.400 116.400 118.380 -1.980 RESID 76 (N): HA 4.000 4.000 4.773 -0.773 RESID 76 (N): C 173.600 173.600 175.989 -2.389 RESID 76 (N): CA 54.000 54.000 53.044 0.956 RESID 76 (N): CB 36.600 36.600 39.438 -2.838 RESID 76 (N): H 9.070 9.070 7.924 1.146 RESID 77 (L): N 112.300 112.300 116.266 -3.966 RESID 77 (L): HA 3.670 3.670 4.437 -0.767 RESID 77 (L): C 175.200 175.200 177.006 -1.806 RESID 77 (L): CA 55.900 55.900 55.935 -0.035 RESID 77 (L): CB 37.900 37.900 42.430 -4.530 RESID 77 (L): H 7.840 7.840 8.359 -0.519 RESID 78 (T): N 106.000 106.000 114.269 -8.269 RESID 78 (T): HA 4.220 4.220 4.421 -0.201 RESID 78 (T): C 172.200 172.200 172.694 -0.494 RESID 78 (T): CA 60.600 60.600 62.268 -1.668 RESID 78 (T): CB 69.300 69.300 69.355 -0.055 RESID 78 (T): H 8.240 8.240 7.693 0.547 RESID 79 (D): N 118.600 118.600 124.189 -5.589 RESID 79 (D): HA 4.730 4.730 4.778 -0.048 RESID 79 (D): C 173.000 173.000 174.463 -1.463 RESID 79 (D): CA 51.500 51.500 53.528 -2.028 RESID 79 (D): CB 44.300 44.300 43.398 0.902 RESID 79 (D): H 7.490 7.490 8.089 -0.599 RESID 80 (C): N 115.900 115.900 119.463 -3.563 RESID 80 (C): HA 4.470 4.470 4.331 0.139 RESID 80 (C): C 174.000 174.000 173.807 0.193 RESID 80 (C): CA 56.300 56.300 57.898 -1.598 RESID 80 (C): CB 29.500 29.500 28.385 1.115 RESID 80 (C): H 8.480 8.480 8.491 -0.011 RESID 81 (R): N 115.600 115.600 124.204 -8.604 RESID 81 (R): HA 4.680 4.680 4.744 -0.064 RESID 81 (R): C 175.500 175.500 174.252 1.248 RESID 81 (R): CA 54.200 54.200 55.200 -1.000 RESID 81 (R): CB 39.000 39.000 34.331 4.669 RESID 81 (R): H 8.380 8.380 8.107 0.273 RESID 82 (Y): N 114.200 114.200 124.602 -10.402 RESID 82 (Y): HA 5.780 5.780 4.762 1.018 RESID 82 (Y): C 175.200 175.200 173.939 1.261 RESID 82 (Y): CA 55.200 55.200 56.711 -1.511 RESID 82 (Y): CB 42.200 42.200 42.610 -0.410 RESID 82 (Y): H 8.170 8.170 9.272 -1.102 RESID 83 (A): N 121.300 121.300 123.894 -2.594 RESID 83 (A): HA 5.730 5.730 4.901 0.829 RESID 83 (A): C 175.900 175.900 175.210 0.690 RESID 83 (A): CA 52.000 52.000 50.859 1.141 RESID 83 (A): CB 24.300 24.300 21.102 3.198 RESID 83 (A): H 8.780 8.780 8.865 -0.085 RESID 84 (V): N 111.700 111.700 123.451 -11.751 RESID 84 (V): HA 6.180 6.180 5.162 1.018 RESID 84 (V): C 176.900 176.900 175.014 1.886 RESID 84 (V): CA 58.800 58.800 60.797 -1.997 RESID 84 (V): CB 35.600 35.600 33.801 1.799 RESID 84 (V): H 9.150 9.150 8.729 0.421 RESID 85 (F): N 121.600 121.600 121.176 0.424 RESID 85 (F): HA 4.710 4.710 5.173 -0.463 RESID 85 (F): C 176.500 176.500 172.797 3.703 RESID 85 (F): CA 57.200 57.200 56.888 0.312 RESID 85 (F): CB 43.900 43.900 41.190 2.711 RESID 85 (F): H 8.780 8.780 7.988 0.792 RESID 86 (D): N 126.700 126.700 119.286 7.414 RESID 86 (D): HA 4.830 4.830 5.149 -0.319 RESID 86 (D): C 171.800 171.800 174.682 -2.882 RESID 86 (D): CA 54.300 54.300 52.913 1.387 RESID 86 (D): CB 40.300 40.300 43.599 -3.299 RESID 86 (D): H 7.490 7.490 8.782 -1.292 RESID 87 (F): N 135.000 135.000 121.644 13.356 RESID 87 (F): HA 3.980 3.980 4.523 -0.543 RESID 87 (F): C 173.600 173.600 173.995 -0.395 RESID 87 (F): CA 59.700 59.700 57.025 2.675 RESID 87 (F): CB 42.900 42.900 42.485 0.415 RESID 87 (F): H 9.600 9.600 7.958 1.642 RESID 88 (K): N 127.700 127.700 128.395 -0.695 RESID 88 (K): HA 5.260 5.260 4.639 0.621 RESID 88 (K): C 176.200 176.200 175.531 0.669 RESID 88 (K): CA 55.500 55.500 55.701 -0.201 RESID 88 (K): CB 33.100 33.100 31.660 1.440 RESID 88 (K): H 7.550 7.550 8.029 -0.479 RESID 89 (F): N 119.700 119.700 124.417 -4.717 RESID 89 (F): HA 5.290 5.290 4.676 0.614 RESID 89 (F): C 172.100 172.100 174.032 -1.932 RESID 89 (F): CA 56.300 56.300 54.897 1.403 RESID 89 (F): CB 40.200 40.200 40.597 -0.397 RESID 89 (F): H 9.600 9.600 8.512 1.088 RESID 90 (T): N 111.800 111.800 114.302 -2.502 RESID 90 (T): HA 5.170 5.170 4.368 0.802 RESID 90 (T): C 174.100 174.100 173.046 1.054 RESID 90 (T): CA 60.500 60.500 60.857 -0.357 RESID 90 (T): CB 71.200 71.200 69.533 1.667 RESID 90 (T): H 8.170 8.170 8.421 -0.252 RESID 91 (C): N 121.300 121.300 124.044 -2.744 RESID 91 (C): HA 4.880 4.880 4.647 0.233 RESID 91 (C): C 173.600 173.600 174.018 -0.418 RESID 91 (C): CA 57.200 57.200 57.584 -0.384 RESID 91 (C): CB 30.300 30.300 31.317 -1.017 RESID 91 (C): H 8.810 8.810 8.367 0.443 RESID 92 (S): N 120.800 120.800 117.588 3.212 RESID 92 (S): HA 4.180 4.180 4.484 -0.304 RESID 92 (S): C 173.600 173.600 174.273 -0.673 RESID 92 (S): CA 58.300 58.300 58.221 0.079 RESID 92 (S): CB 64.000 64.000 63.881 0.119 RESID 92 (S): H 8.960 8.960 8.564 0.396 RESID 93 (R): N 123.600 123.600 123.138 0.462 RESID 93 (R): HA 4.710 4.710 4.294 0.416 RESID 93 (R): C 176.300 176.300 175.735 0.565 RESID 93 (R): CA 54.800 54.800 56.390 -1.590 RESID 93 (R): CB 32.800 32.800 29.573 3.227 RESID 93 (R): H 8.140 8.140 8.565 -0.425 RESID 94 (V): N 124.700 124.700 125.963 -1.263 RESID 94 (V): HA 3.850 3.850 4.348 -0.498 RESID 94 (V): C 177.400 177.400 176.627 0.773 RESID 94 (V): CA 64.300 64.300 61.709 2.591 RESID 94 (V): CB 31.900 31.900 33.596 -1.696 RESID 94 (V): H 8.880 8.880 8.038 0.842 RESID 95 (G): N 115.100 115.100 118.510 -3.410 RESID 95 (G): C 174.100 174.100 173.468 0.632 RESID 95 (G): CA 45.800 45.800 45.634 0.166 RESID 95 (G): H 8.900 8.900 8.746 0.154 RESID 96 (A): N 123.000 123.000 123.729 -0.729 RESID 96 (A): HA 4.520 4.520 4.735 -0.215 RESID 96 (A): C 177.500 177.500 177.974 -0.474 RESID 96 (A): CA 52.100 52.100 50.548 1.552 RESID 96 (A): CB 20.300 20.300 21.102 -0.802 RESID 96 (A): H 8.070 8.070 7.554 0.516 RESID 97 (G): N 107.800 107.800 107.969 -0.169 RESID 97 (G): C 174.000 174.000 173.985 0.015 RESID 97 (G): CA 45.300 45.300 44.944 0.356 RESID 97 (G): H 8.270 8.270 8.499 -0.229 RESID 98 (T): N 115.600 115.600 118.677 -3.077 RESID 98 (T): HA 4.720 4.720 4.072 0.648 RESID 98 (T): C 174.300 174.300 173.442 0.858 RESID 98 (T): CA 61.900 61.900 64.198 -2.298 RESID 98 (T): CB 70.400 70.400 69.311 1.089 RESID 98 (T): H 8.330 8.330 7.598 0.732 RESID 99 (S): N 119.900 119.900 119.388 0.512 RESID 99 (S): HA 4.660 4.660 5.118 -0.458 RESID 99 (S): C 173.000 173.000 173.450 -0.450 RESID 99 (S): CA 57.700 57.700 56.578 1.122 RESID 99 (S): CB 65.300 65.300 67.253 -1.953 RESID 99 (S): H 8.760 8.760 9.085 -0.325 RESID 100 (K): N 123.800 123.800 122.374 1.426 RESID 100 (K): HA 4.260 4.260 4.184 0.076 RESID 100 (K): C 175.600 175.600 176.019 -0.419 RESID 100 (K): CA 56.900 56.900 56.755 0.145 RESID 100 (K): CB 33.000 33.000 32.532 0.468 RESID 100 (K): H 8.280 8.280 8.475 -0.195 RESID 101 (M): N 123.200 123.200 124.669 -1.469 RESID 101 (M): HA 4.510 4.510 4.639 -0.129 RESID 101 (M): C 172.700 172.700 173.642 -0.942 RESID 101 (M): CA 54.600 54.600 54.660 -0.060 RESID 101 (M): CB 35.900 35.900 37.106 -1.206 RESID 101 (M): H 8.910 8.910 8.223 0.687 RESID 102 (D): N 119.000 119.000 120.729 -1.729 RESID 102 (D): HA 5.690 5.690 4.773 0.917 RESID 102 (D): C 175.600 175.600 175.196 0.404 RESID 102 (D): CA 52.500 52.500 53.363 -0.863 RESID 102 (D): CB 42.700 42.700 41.574 1.126 RESID 102 (D): H 8.030 8.030 8.383 -0.353 RESID 103 (K): N 122.100 122.100 123.265 -1.165 RESID 103 (K): HA 4.810 4.810 4.639 0.171 RESID 103 (K): C 174.400 174.400 175.317 -0.917 RESID 103 (K): CA 53.400 53.400 54.529 -1.129 RESID 103 (K): CB 36.500 36.500 35.128 1.372 RESID 103 (K): H 9.340 9.340 8.199 1.141 RESID 104 (I): N 123.500 123.500 127.684 -4.184 RESID 104 (I): HA 3.780 3.780 4.208 -0.428 RESID 104 (I): C 175.900 175.900 174.679 1.221 RESID 104 (I): CA 61.700 61.700 61.739 -0.039 RESID 104 (I): CB 37.700 37.700 38.798 -1.098 RESID 104 (I): H 8.810 8.810 8.831 -0.021 RESID 105 (I): N 119.200 119.200 124.579 -5.379 RESID 105 (I): HA 5.310 5.310 5.142 0.168 RESID 105 (I): C 174.200 174.200 173.840 0.360 RESID 105 (I): CA 59.700 59.700 58.635 1.065 RESID 105 (I): CB 39.800 39.800 40.575 -0.775 RESID 105 (I): H 8.130 8.130 8.714 -0.584 RESID 106 (F): N 125.800 125.800 124.579 1.221 RESID 106 (F): HA 5.680 5.680 4.885 0.795 RESID 106 (F): C 173.500 173.500 173.227 0.273 RESID 106 (F): CA 56.000 56.000 55.932 0.068 RESID 106 (F): CB 43.000 43.000 42.200 0.800 RESID 106 (F): H 9.570 9.570 8.694 0.876 RESID 107 (L): N 125.900 125.900 124.061 1.839 RESID 107 (L): HA 5.300 5.300 4.811 0.489 RESID 107 (L): C 174.600 174.600 175.976 -1.376 RESID 107 (L): CA 53.300 53.300 51.930 1.370 RESID 107 (L): CB 44.400 44.400 42.677 1.723 RESID 107 (L): H 9.320 9.320 7.290 2.030 RESID 108 (Q): N 124.800 124.800 119.733 5.067 RESID 108 (Q): HA 4.670 4.670 4.778 -0.108 RESID 108 (Q): C 173.900 173.900 174.716 -0.816 RESID 108 (Q): CA 55.500 55.500 55.122 0.378 RESID 108 (Q): CB 30.200 30.200 29.816 0.384 RESID 108 (Q): H 8.620 8.620 7.899 0.721 RESID 109 (I): N 128.400 128.400 125.913 2.487 RESID 109 (I): HA 4.340 4.340 4.295 0.045 RESID 109 (I): C 173.800 173.800 174.801 -1.001 RESID 109 (I): CA 61.500 61.500 59.487 2.013 RESID 109 (I): CB 37.600 37.600 37.056 0.544 RESID 109 (I): H 8.550 8.550 8.014 0.536 RESID 110 (C): N 125.800 125.800 126.912 -1.112 RESID 110 (C): HA 5.340 5.340 4.676 0.664 RESID 110 (C): C 171.200 171.200 172.042 -0.842 RESID 110 (C): CA 54.400 54.400 55.806 -1.406 RESID 110 (C): CB 29.400 29.400 29.727 -0.327 RESID 110 (C): H 8.330 8.330 8.101 0.229 RESID 111 (P): HA 4.470 4.470 4.766 -0.296 RESID 111 (P): CA 59.500 59.500 62.289 -2.789 RESID 112 (D): N 120.600 120.600 122.640 -2.040 RESID 112 (D): HA 4.260 4.260 4.351 -0.091 RESID 112 (D): C 177.400 177.400 177.608 -0.208 RESID 112 (D): CA 57.700 57.700 56.479 1.221 RESID 112 (D): CB 41.300 41.300 40.697 0.603 RESID 112 (D): H 8.390 8.390 8.448 -0.058 RESID 113 (G): N 103.400 103.400 106.720 -3.320 RESID 113 (G): C 174.500 174.500 174.118 0.382 RESID 113 (G): CA 45.500 45.500 44.943 0.557 RESID 113 (G): H 8.520 8.520 8.319 0.201 RESID 114 (A): N 122.000 122.000 123.732 -1.732 RESID 114 (A): HA 4.360 4.360 4.457 -0.097 RESID 114 (A): C 176.200 176.200 177.107 -0.907 RESID 114 (A): CA 51.000 51.000 50.741 0.259 RESID 114 (A): CB 20.500 20.500 20.567 -0.067 RESID 114 (A): H 7.560 7.560 7.371 0.189 RESID 115 (S): N 115.900 115.900 114.873 1.027 RESID 115 (S): HA 4.400 4.400 4.286 0.114 RESID 115 (S): C 175.600 175.600 175.715 -0.115 RESID 115 (S): CA 57.700 57.700 59.285 -1.585 RESID 115 (S): CB 64.400 64.400 63.601 0.799 RESID 115 (S): H 8.620 8.620 8.684 -0.064 RESID 116 (I): N 123.700 123.700 126.508 -2.808 RESID 116 (I): HA 4.740 4.740 3.951 0.789 RESID 116 (I): C 177.600 177.600 176.670 0.930 RESID 116 (I): CA 61.900 61.900 63.785 -1.885 RESID 116 (I): CB 37.800 37.800 38.067 -0.267 RESID 116 (I): H 8.810 8.810 8.764 0.046 RESID 117 (K): N 119.200 119.200 118.973 0.227 RESID 117 (K): HA 4.080 4.080 4.101 -0.021 RESID 117 (K): C 179.400 179.400 178.623 0.777 RESID 117 (K): CA 59.600 59.600 58.932 0.668 RESID 117 (K): CB 32.700 32.700 31.047 1.653 RESID 117 (K): H 8.140 8.140 8.511 -0.371 RESID 118 (K): N 118.700 118.700 118.940 -0.240 RESID 118 (K): HA 4.290 4.290 4.165 0.125 RESID 118 (K): C 178.700 178.700 178.543 0.157 RESID 118 (K): CA 58.500 58.500 58.915 -0.415 RESID 118 (K): CB 32.500 32.500 31.848 0.652 RESID 118 (K): H 7.570 7.570 7.609 -0.039 RESID 119 (K): N 118.900 118.900 120.021 -1.121 RESID 119 (K): HA 4.340 4.340 4.572 -0.232 RESID 119 (K): C 179.600 179.600 179.497 0.103 RESID 119 (K): CA 61.300 61.300 59.019 2.281 RESID 119 (K): CB 32.300 32.300 32.177 0.123 RESID 119 (K): H 8.450 8.450 7.758 0.692 RESID 120 (M): N 117.400 117.400 117.592 -0.192 RESID 120 (M): HA 4.290 4.290 4.311 -0.021 RESID 120 (M): C 179.500 179.500 178.665 0.835 RESID 120 (M): CA 59.100 59.100 56.793 2.307 RESID 120 (M): CB 32.400 32.400 31.802 0.598 RESID 120 (M): H 8.420 8.420 7.526 0.894 RESID 121 (V): N 121.800 121.800 119.568 2.232 RESID 121 (V): HA 3.980 3.980 3.730 0.250 RESID 121 (V): C 179.200 179.200 178.687 0.513 RESID 121 (V): CA 66.200 66.200 66.584 -0.384 RESID 121 (V): CB 32.300 32.300 32.039 0.261 RESID 121 (V): H 8.000 8.000 7.940 0.060 RESID 122 (Y): N 121.300 121.300 119.585 1.715 RESID 122 (Y): HA 4.230 4.230 4.424 -0.194 RESID 122 (Y): C 180.700 180.700 176.769 3.931 RESID 122 (Y): CA 61.400 61.400 59.631 1.769 RESID 122 (Y): CB 38.300 38.300 36.770 1.530 RESID 122 (Y): H 8.610 8.610 8.973 -0.363 RESID 123 (A): N 124.000 124.000 123.225 0.775 RESID 123 (A): HA 4.360 4.360 3.532 0.828 RESID 123 (A): C 180.800 180.800 179.540 1.260 RESID 123 (A): CA 55.800 55.800 54.957 0.843 RESID 123 (A): CB 18.200 18.200 17.642 0.558 RESID 123 (A): H 8.760 8.760 7.603 1.157 RESID 124 (S): N 113.200 113.200 112.966 0.234 RESID 124 (S): HA 4.340 4.340 4.419 -0.079 RESID 124 (S): C 176.400 176.400 176.403 -0.003 RESID 124 (S): CA 61.500 61.500 60.396 1.104 RESID 124 (S): CB 63.300 63.300 63.095 0.205 RESID 124 (S): H 8.500 8.500 7.975 0.525 RESID 125 (S): N 115.200 115.200 119.245 -4.045 RESID 125 (S): HA 4.460 4.460 4.384 0.076 RESID 125 (S): C 173.100 173.100 175.209 -2.109 RESID 125 (S): CA 59.400 59.400 61.446 -2.046 RESID 125 (S): CB 63.400 63.400 63.244 0.156 RESID 125 (S): H 7.480 7.480 7.737 -0.257 RESID 126 (A): N 122.600 122.600 123.441 -0.841 RESID 126 (A): HA 3.780 3.780 4.101 -0.321 RESID 126 (A): C 178.600 178.600 178.866 -0.266 RESID 126 (A): CA 54.900 54.900 54.679 0.221 RESID 126 (A): CB 18.700 18.700 18.185 0.515 RESID 126 (A): H 7.100 7.100 8.377 -1.277 RESID 127 (A): N 118.800 118.800 120.355 -1.555 RESID 127 (A): HA 3.860 3.860 3.857 0.003 RESID 127 (A): C 179.700 179.700 178.590 1.110 RESID 127 (A): CA 55.200 55.200 54.884 0.316 RESID 127 (A): CB 17.700 17.700 18.255 -0.555 RESID 127 (A): H 8.480 8.480 8.049 0.431 RESID 128 (A): N 120.700 120.700 122.057 -1.357 RESID 128 (A): HA 3.990 3.990 3.972 0.018 RESID 128 (A): C 180.600 180.600 178.948 1.652 RESID 128 (A): CA 55.100 55.100 54.638 0.462 RESID 128 (A): CB 17.900 17.900 18.431 -0.531 RESID 128 (A): H 7.800 7.800 7.322 0.478 RESID 129 (I): N 114.900 114.900 118.530 -3.630 RESID 129 (I): HA 3.780 3.780 3.705 0.075 RESID 129 (I): C 176.100 176.100 177.914 -1.814 RESID 129 (I): CA 63.300 63.300 63.096 0.204 RESID 129 (I): CB 37.200 37.200 37.117 0.083 RESID 129 (I): H 7.180 7.180 7.387 -0.207 RESID 130 (K): N 122.400 122.400 120.632 1.768 RESID 130 (K): HA 3.870 3.870 3.158 0.712 RESID 130 (K): C 178.400 178.400 178.066 0.334 RESID 130 (K): CA 61.100 61.100 59.317 1.783 RESID 130 (K): CB 31.500 31.500 31.883 -0.383 RESID 130 (K): H 7.870 7.870 8.117 -0.247 RESID 131 (T): N 113.000 113.000 113.304 -0.304 RESID 131 (T): HA 3.870 3.870 4.023 -0.153 RESID 131 (T): C 176.300 176.300 175.716 0.584 RESID 131 (T): CA 65.900 65.900 65.466 0.435 RESID 131 (T): CB 68.700 68.700 68.199 0.501 RESID 131 (T): H 8.000 8.000 7.630 0.370 RESID 132 (S): N 117.300 117.300 114.863 2.437 RESID 132 (S): HA 4.100 4.100 4.202 -0.102 RESID 132 (S): C 174.900 174.900 175.018 -0.118 RESID 132 (S): CA 61.900 61.900 60.509 1.391 RESID 132 (S): CB 63.300 63.300 63.249 0.050 RESID 132 (S): H 7.290 7.290 7.603 -0.313 RESID 133 (L): N 118.100 118.100 113.235 4.865 RESID 133 (L): HA 3.700 3.700 4.569 -0.869 RESID 133 (L): C 176.600 176.600 176.016 0.584 RESID 133 (L): CA 56.300 56.300 54.201 2.099 RESID 133 (L): CB 40.400 40.400 43.117 -2.716 RESID 133 (L): H 7.330 7.330 7.189 0.141 RESID 134 (G): N 105.600 105.600 105.970 -0.370 RESID 134 (G): C 174.800 174.800 173.730 1.070 RESID 134 (G): CA 45.300 45.300 45.352 -0.052 RESID 134 (G): H 7.420 7.420 7.672 -0.252 RESID 135 (T): N 116.600 116.600 115.927 0.673 RESID 135 (T): HA 3.870 3.870 3.974 -0.104 RESID 135 (T): C 176.000 176.000 174.677 1.323 RESID 135 (T): CA 63.900 63.900 64.583 -0.683 RESID 135 (T): CB 68.600 68.600 69.080 -0.480 RESID 135 (T): H 8.450 8.450 8.420 0.030 RESID 136 (G): N 109.300 109.300 105.305 3.995 RESID 136 (G): C 175.000 175.000 174.087 0.913 RESID 136 (G): CA 45.700 45.700 45.123 0.577 RESID 136 (G): H 8.720 8.720 7.853 0.867 RESID 137 (K): N 118.500 118.500 119.075 -0.575 RESID 137 (K): HA 4.500 4.500 4.377 0.123 RESID 137 (K): C 176.200 176.200 175.647 0.553 RESID 137 (K): CA 56.300 56.300 56.574 -0.274 RESID 137 (K): CB 34.100 34.100 31.797 2.303 RESID 137 (K): H 8.110 8.110 8.325 -0.215 RESID 138 (I): N 111.400 111.400 112.343 -0.943 RESID 138 (I): HA 5.050 5.050 4.301 0.749 RESID 138 (I): C 174.700 174.700 174.109 0.591 RESID 138 (I): CA 59.500 59.500 58.499 1.001 RESID 138 (I): CB 41.600 41.600 40.728 0.872 RESID 138 (I): H 7.270 7.270 7.098 0.172 RESID 139 (L): N 124.600 124.600 123.726 0.874 RESID 139 (L): HA 4.690 4.690 4.734 -0.044 RESID 139 (L): C 175.600 175.600 175.281 0.319 RESID 139 (L): CA 54.200 54.200 53.629 0.571 RESID 139 (L): CB 43.800 43.800 41.596 2.204 RESID 139 (L): H 8.450 8.450 8.670 -0.220 RESID 140 (Q): N 123.500 123.500 124.806 -1.306 RESID 140 (Q): HA 5.350 5.350 5.266 0.084 RESID 140 (Q): C 174.900 174.900 175.322 -0.422 RESID 140 (Q): CA 55.800 55.800 53.906 1.894 RESID 140 (Q): CB 30.900 30.900 30.226 0.674 RESID 140 (Q): H 8.590 8.590 8.368 0.222 RESID 141 (F): N 120.500 120.500 119.584 0.916 RESID 141 (F): HA 4.870 4.870 4.875 -0.005 RESID 141 (F): C 174.700 174.700 173.051 1.649 RESID 141 (F): CA 57.300 57.300 56.475 0.825 RESID 141 (F): CB 42.800 42.800 41.203 1.597 RESID 141 (F): H 9.280 9.280 8.187 1.093 RESID 142 (Q): N 123.700 123.700 124.968 -1.268 RESID 142 (Q): HA 4.880 4.880 4.741 0.139 RESID 142 (Q): C 174.900 174.900 174.438 0.462 RESID 142 (Q): CA 55.500 55.500 54.723 0.777 RESID 142 (Q): CB 30.200 30.200 30.745 -0.545 RESID 142 (Q): H 9.080 9.080 8.611 0.469 RESID 143 (V): N 120.900 120.900 121.391 -0.491 RESID 143 (V): HA 4.600 4.600 4.714 -0.114 RESID 143 (V): C 174.800 174.800 174.378 0.422 RESID 143 (V): CA 60.900 60.900 60.107 0.793 RESID 143 (V): CB 35.700 35.700 35.275 0.425 RESID 143 (V): H 8.560 8.560 8.026 0.534 RESID 144 (S): N 120.500 120.500 115.178 5.322 RESID 144 (S): HA 4.740 4.740 4.824 -0.084 RESID 144 (S): C 173.200 173.200 173.153 0.047 RESID 144 (S): CA 58.200 58.200 58.227 -0.027 RESID 144 (S): CB 65.600 65.600 64.142 1.458 RESID 144 (S): H 9.640 9.640 8.740 0.900 RESID 145 (D): N 118.600 118.600 119.247 -0.647 RESID 145 (D): HA 4.700 4.700 4.749 -0.049 RESID 145 (D): C 175.500 175.500 176.088 -0.588 RESID 145 (D): CA 53.300 53.300 52.978 0.322 RESID 145 (D): CB 44.100 44.100 42.988 1.112 RESID 145 (D): H 7.760 7.760 7.850 -0.090 RESID 146 (E): N 119.900 119.900 123.805 -3.905 RESID 146 (E): HA 3.780 3.780 4.072 -0.292 RESID 146 (E): C 177.800 177.800 177.669 0.131 RESID 146 (E): CA 59.700 59.700 59.767 -0.068 RESID 146 (E): CB 29.800 29.800 29.626 0.174 RESID 146 (E): H 8.950 8.950 8.890 0.060 RESID 147 (S): N 116.700 116.700 114.511 2.189 RESID 147 (S): HA 4.190 4.190 4.260 -0.070 RESID 147 (S): C 176.600 176.600 176.421 0.179 RESID 147 (S): CA 61.500 61.500 61.152 0.348 RESID 147 (S): CB 60.100 60.100 63.060 -2.960 RESID 147 (S): H 8.660 8.660 8.496 0.164 RESID 148 (E): N 120.300 120.300 121.088 -0.788 RESID 148 (E): HA 4.160 4.160 4.145 0.015 RESID 148 (E): C 176.200 176.200 176.706 -0.506 RESID 148 (E): CA 57.600 57.600 57.625 -0.025 RESID 148 (E): CB 30.900 30.900 29.192 1.708 RESID 148 (E): H 7.940 7.940 7.583 0.357 RESID 149 (M): N 116.000 116.000 116.821 -0.821 RESID 149 (M): HA 4.530 4.530 4.551 -0.021 RESID 149 (M): C 173.000 173.000 175.840 -2.840 RESID 149 (M): CA 53.400 53.400 55.396 -1.996 RESID 149 (M): CB 32.900 32.900 33.272 -0.372 RESID 149 (M): H 7.500 7.500 7.511 -0.011 RESID 150 (S): N 112.400 112.400 115.661 -3.261 RESID 150 (S): HA 4.710 4.710 4.535 0.175 RESID 150 (S): C 174.100 174.100 175.115 -1.015 RESID 150 (S): CA 56.900 56.900 56.559 0.341 RESID 150 (S): CB 65.300 65.300 64.320 0.980 RESID 150 (S): H 7.100 7.100 7.550 -0.450 RESID 151 (H): N 125.700 125.700 121.764 3.936 RESID 151 (H): HA 4.670 4.670 3.993 0.677 RESID 151 (H): C 175.900 175.900 176.965 -1.065 RESID 151 (H): CA 62.300 62.300 58.454 3.846 RESID 151 (H): CB 31.900 31.900 28.876 3.024 RESID 151 (H): H 9.510 9.510 8.578 0.932 RESID 152 (K): N 115.700 115.700 121.228 -5.528 RESID 152 (K): HA 3.690 3.690 3.813 -0.123 RESID 152 (K): C 178.700 178.700 178.677 0.023 RESID 152 (K): CA 59.200 59.200 59.225 -0.025 RESID 152 (K): CB 32.700 32.700 31.329 1.371 RESID 152 (K): H 8.380 8.380 7.882 0.498 RESID 153 (E): N 117.400 117.400 119.147 -1.747 RESID 153 (E): HA 4.070 4.070 4.199 -0.129 RESID 153 (E): C 179.100 179.100 178.558 0.542 RESID 153 (E): CA 58.500 58.500 57.346 1.154 RESID 153 (E): CB 29.300 29.300 29.790 -0.490 RESID 153 (E): H 7.360 7.360 7.909 -0.549 RESID 154 (L): N 121.200 121.200 122.430 -1.230 RESID 154 (L): HA 3.530 3.530 3.835 -0.305 RESID 154 (L): C 178.300 178.300 177.811 0.489 RESID 154 (L): CA 57.300 57.300 58.414 -1.114 RESID 154 (L): CB 40.500 40.500 41.901 -1.401 RESID 154 (L): H 7.730 7.730 7.623 0.107 RESID 155 (L): N 118.500 118.500 115.362 3.138 RESID 155 (L): HA 3.410 3.410 4.226 -0.816 RESID 155 (L): C 179.900 179.900 178.420 1.480 RESID 155 (L): CA 57.600 57.600 57.782 -0.182 RESID 155 (L): CB 41.200 41.200 40.914 0.286 RESID 155 (L): H 8.350 8.350 7.554 0.796 RESID 156 (N): N 117.900 117.900 118.964 -1.064 RESID 156 (N): HA 4.360 4.360 4.345 0.015 RESID 156 (N): C 178.000 178.000 177.119 0.881 RESID 156 (N): CA 56.300 56.300 56.279 0.021 RESID 156 (N): CB 38.400 38.400 38.406 -0.006 RESID 156 (N): H 7.750 7.750 7.669 0.081 RESID 157 (K): N 119.800 119.800 119.828 -0.028 RESID 157 (K): HA 4.080 4.080 3.986 0.094 RESID 157 (K): C 179.800 179.800 178.652 1.148 RESID 157 (K): CA 59.100 59.100 58.938 0.162 RESID 157 (K): CB 32.500 32.500 31.456 1.044 RESID 157 (K): H 7.770 7.770 7.980 -0.210 RESID 158 (L): N 120.900 120.900 120.557 0.343 RESID 158 (L): HA 3.950 3.950 3.970 -0.020 RESID 158 (L): C 179.000 179.000 178.064 0.936 RESID 158 (L): CA 57.800 57.800 57.234 0.566 RESID 158 (L): CB 41.200 41.200 41.467 -0.267 RESID 158 (L): H 8.200 8.200 7.380 0.820 RESID 159 (G): N 106.500 106.500 104.687 1.813 RESID 159 (G): C 176.300 176.300 175.639 0.661 RESID 159 (G): CA 46.900 46.900 46.114 0.787 RESID 159 (G): H 8.290 8.290 7.374 0.916 RESID 160 (E): N 120.700 120.700 121.539 -0.839 RESID 160 (E): HA 4.070 4.070 4.043 0.027 RESID 160 (E): C 177.800 177.800 178.599 -0.799 RESID 160 (E): CA 58.300 58.300 58.613 -0.313 RESID 160 (E): CB 30.000 30.000 29.512 0.489 RESID 160 (E): H 7.850 7.850 8.102 -0.252 RESID 161 (K): N 118.100 118.100 117.323 0.777 RESID 161 (K): HA 4.070 4.070 4.152 -0.082 RESID 161 (K): C 177.600 177.600 177.813 -0.213 RESID 161 (K): CA 57.800 57.800 58.080 -0.280 RESID 161 (K): CB 33.200 33.200 32.525 0.675 RESID 161 (K): H 7.660 7.660 7.800 -0.140 RESID 162 (Y): N 115.400 115.400 113.949 1.451 RESID 162 (Y): HA 4.750 4.750 4.701 0.049 RESID 162 (Y): C 176.000 176.000 175.793 0.207 RESID 162 (Y): CA 59.000 59.000 56.334 2.667 RESID 162 (Y): CB 39.800 39.800 39.046 0.754 RESID 162 (Y): H 8.090 8.090 7.608 0.482 RESID 163 (G): N 109.000 109.000 108.235 0.765 RESID 163 (G): C 173.500 173.500 174.662 -1.162 RESID 163 (G): CA 45.500 45.500 44.107 1.393 RESID 163 (G): H 8.090 8.090 7.053 1.037 RESID 164 (D): N 120.100 120.100 119.626 0.474 RESID 164 (D): HA 4.640 4.640 4.641 -0.001 RESID 164 (D): C 175.300 175.300 175.726 -0.426 RESID 164 (D): CA 54.600 54.600 55.312 -0.712 RESID 164 (D): CB 41.700 41.700 40.992 0.708 RESID 164 (D): H 8.320 8.320 8.362 -0.042 N HA C CA CB H RESID 3 (S): ----- -0.702 ----- -3.255 -2.232 ----- RESID 4 (G): 2.110 ----- -1.087 -0.407 ----- 0.136 RESID 5 (V): 0.026 0.228 -0.329 -0.911 0.602 0.166 RESID 6 (M): -5.295 0.002 -0.177 -0.455 2.670 -0.673 RESID 7 (V): -1.756 -0.024 0.795 0.672 -0.712 0.290 RESID 8 (D): 1.748 -0.050 -0.842 1.738 2.446 0.295 RESID 9 (P): ----- 0.210 ----- -1.031 ----- ----- RESID 10 (D): -3.398 0.419 0.902 -1.311 -0.152 0.876 RESID 11 (V): 3.291 0.512 -0.701 0.454 -0.243 1.122 RESID 12 (Q): 0.130 -0.119 0.075 0.958 0.569 0.081 RESID 13 (T): -3.027 -0.004 0.617 -0.462 0.055 0.261 RESID 14 (S): 0.334 0.195 -0.544 1.704 -0.207 0.765 RESID 15 (F): 2.144 -0.151 1.362 1.313 1.544 0.937 RESID 16 (Q): 1.693 -0.095 -1.001 0.011 -0.558 0.686 RESID 17 (K): -0.434 -0.028 -2.299 0.078 1.105 -0.055 RESID 18 (L): -2.125 -0.362 -5.213 0.149 1.362 -0.112 RESID 19 (S): -4.138 -0.307 -2.083 -1.933 2.313 -0.760 RESID 20 (E): 1.490 -0.006 -0.134 -0.332 1.229 0.111 RESID 21 (G): -0.720 ----- 2.476 1.414 ----- 0.926 RESID 22 (R): 1.571 -0.816 -1.072 2.243 -0.158 -0.026 RESID 23 (K): -1.276 -0.182 -1.582 -1.806 -2.110 -0.140 RESID 24 (E): -0.898 -0.113 0.766 1.067 1.489 -0.421 RESID 25 (Y): -7.407 -0.272 -2.062 -1.310 1.999 -0.894 RESID 26 (R): -3.668 0.280 -0.601 -3.476 0.254 0.611 RESID 27 (Y): -4.480 -0.312 -0.510 0.393 0.201 0.038 RESID 28 (I): -5.925 0.386 0.778 0.956 1.313 0.025 RESID 29 (I): 1.783 -0.383 1.114 0.966 -1.196 1.332 RESID 30 (F): 3.891 0.309 -0.170 -0.685 -1.773 0.875 RESID 31 (K): -0.708 0.203 -1.826 -0.806 2.344 -0.365 RESID 32 (I): -1.267 0.322 -0.243 -0.146 1.944 -0.240 RESID 33 (D): 2.648 0.159 -1.022 -0.123 1.401 1.331 RESID 34 (E): 0.133 -0.475 -2.361 -0.241 -2.190 0.325 RESID 35 (N): -3.613 -0.243 -1.978 -0.878 -1.399 -0.129 RESID 36 (K): -1.187 0.763 -1.279 0.012 1.475 -0.331 RESID 37 (V): 2.872 0.264 0.189 0.064 1.891 0.022 RESID 38 (I): -4.346 -0.238 0.609 1.138 0.313 0.955 RESID 39 (V): -5.443 -0.847 -0.433 1.804 0.504 0.932 RESID 40 (E): 4.404 -0.596 1.521 3.138 -0.924 0.822 RESID 41 (A): -6.403 -0.052 -3.051 1.143 2.714 -0.681 RESID 42 (A): 0.222 -0.151 -1.304 1.024 -2.080 0.299 RESID 43 (V): 7.048 0.069 0.546 0.973 2.152 -0.377 RESID 44 (T): 3.292 0.027 -1.724 -0.878 -0.029 0.539 RESID 45 (Q): -0.927 -0.175 2.479 0.216 -0.922 -0.295 RESID 46 (D): -1.590 0.063 1.623 0.430 0.765 -0.202 RESID 47 (Q): 0.981 -0.217 0.305 -0.517 0.421 0.034 RESID 48 (L): 4.772 -0.519 -0.366 1.127 1.350 0.114 RESID 49 (G): -3.697 ----- 0.212 1.079 ----- -0.302 RESID 50 (I): -2.411 -0.071 1.247 0.628 -2.289 -0.179 RESID 51 (T): 4.414 0.165 -1.292 -1.405 0.921 -0.155 RESID 52 (G): 1.391 ----- -0.453 -1.029 ----- -0.154 RESID 53 (D): -3.605 -0.118 2.776 -0.112 2.441 0.543 RESID 54 (D): 2.150 0.065 0.242 1.942 0.861 0.428 RESID 55 (Y): -4.054 0.293 2.153 3.192 0.055 -0.112 RESID 56 (D): 1.603 0.275 0.587 1.689 0.353 0.368 RESID 57 (D): -2.234 0.357 0.528 -2.932 -0.819 0.320 RESID 58 (S): 4.963 0.230 -1.100 1.556 -1.395 0.258 RESID 59 (S): -10.436 0.429 -2.460 -1.193 4.931 0.423 RESID 60 (K): 0.276 -0.131 -1.400 2.196 0.454 -1.069 RESID 61 (A): 0.421 0.056 3.178 1.169 0.112 0.383 RESID 62 (A): -1.501 0.088 -0.318 1.251 1.896 1.574 RESID 63 (F): 3.811 -0.606 -0.781 1.487 1.494 2.143 RESID 64 (D): 0.533 0.043 1.606 -0.171 -0.721 1.422 RESID 65 (K): 0.026 0.050 0.479 0.960 0.529 -0.008 RESID 66 (F): 5.397 0.214 -2.414 -0.123 0.098 0.117 RESID 67 (V): 1.840 -1.231 0.792 2.291 -0.207 0.261 RESID 68 (E): -1.849 -0.165 0.378 0.364 0.177 -0.082 RESID 69 (D): 3.236 -0.137 -0.529 -0.396 0.007 0.168 RESID 70 (V): -2.479 -0.602 1.711 1.474 1.249 0.842 RESID 71 (K): 2.304 -0.581 -0.661 3.221 1.373 0.878 RESID 72 (S): -2.161 0.093 1.969 0.959 0.470 0.294 RESID 73 (R): 1.186 -0.007 -0.474 0.751 0.268 0.607 RESID 74 (T): -4.322 -0.192 -0.960 -2.131 1.098 -0.235 RESID 75 (D): -0.515 -0.332 -0.190 0.356 -3.447 0.198 RESID 76 (N): -1.980 -0.773 -2.389 0.956 -2.838 1.146 RESID 77 (L): -3.966 -0.767 -1.806 -0.035 -4.530 -0.519 RESID 78 (T): -8.269 -0.201 -0.494 -1.668 -0.055 0.547 RESID 79 (D): -5.589 -0.048 -1.463 -2.028 0.902 -0.599 RESID 80 (C): -3.563 0.139 0.193 -1.598 1.115 -0.011 RESID 81 (R): -8.604 -0.064 1.248 -1.000 4.669 0.273 RESID 82 (Y): -10.402 1.018 1.261 -1.511 -0.410 -1.102 RESID 83 (A): -2.594 0.829 0.690 1.141 3.198 -0.085 RESID 84 (V): -11.751 1.018 1.886 -1.997 1.799 0.421 RESID 85 (F): 0.424 -0.463 3.703 0.312 2.711 0.792 RESID 86 (D): 7.414 -0.319 -2.882 1.387 -3.299 -1.292 RESID 87 (F): 13.356 -0.543 -0.395 2.675 0.415 1.642 RESID 88 (K): -0.695 0.621 0.669 -0.201 1.440 -0.479 RESID 89 (F): -4.717 0.614 -1.932 1.403 -0.397 1.088 RESID 90 (T): -2.502 0.802 1.054 -0.357 1.667 -0.252 RESID 91 (C): -2.744 0.233 -0.418 -0.384 -1.017 0.443 RESID 92 (S): 3.212 -0.304 -0.673 0.079 0.119 0.396 RESID 93 (R): 0.462 0.416 0.565 -1.590 3.227 -0.425 RESID 94 (V): -1.263 -0.498 0.773 2.591 -1.696 0.842 RESID 95 (G): -3.410 ----- 0.632 0.166 ----- 0.154 RESID 96 (A): -0.729 -0.215 -0.474 1.552 -0.802 0.516 RESID 97 (G): -0.169 ----- 0.015 0.356 ----- -0.229 RESID 98 (T): -3.077 0.648 0.858 -2.298 1.089 0.732 RESID 99 (S): 0.512 -0.458 -0.450 1.122 -1.953 -0.325 RESID 100 (K): 1.426 0.076 -0.419 0.145 0.468 -0.195 RESID 101 (M): -1.469 -0.129 -0.942 -0.060 -1.206 0.687 RESID 102 (D): -1.729 0.917 0.404 -0.863 1.126 -0.353 RESID 103 (K): -1.165 0.171 -0.917 -1.129 1.372 1.141 RESID 104 (I): -4.184 -0.428 1.221 -0.039 -1.098 -0.021 RESID 105 (I): -5.379 0.168 0.360 1.065 -0.775 -0.584 RESID 106 (F): 1.221 0.795 0.273 0.068 0.800 0.876 RESID 107 (L): 1.839 0.489 -1.376 1.370 1.723 2.030 RESID 108 (Q): 5.067 -0.108 -0.816 0.378 0.384 0.721 RESID 109 (I): 2.487 0.045 -1.001 2.013 0.544 0.536 RESID 110 (C): -1.112 0.664 -0.842 -1.406 -0.327 0.229 RESID 111 (P): ----- -0.296 ----- -2.789 ----- ----- RESID 112 (D): -2.040 -0.091 -0.208 1.221 0.603 -0.058 RESID 113 (G): -3.320 ----- 0.382 0.557 ----- 0.201 RESID 114 (A): -1.732 -0.097 -0.907 0.259 -0.067 0.189 RESID 115 (S): 1.027 0.114 -0.115 -1.585 0.799 -0.064 RESID 116 (I): -2.808 0.789 0.930 -1.885 -0.267 0.046 RESID 117 (K): 0.227 -0.021 0.777 0.668 1.653 -0.371 RESID 118 (K): -0.240 0.125 0.157 -0.415 0.652 -0.039 RESID 119 (K): -1.121 -0.232 0.103 2.281 0.123 0.692 RESID 120 (M): -0.192 -0.021 0.835 2.307 0.598 0.894 RESID 121 (V): 2.232 0.250 0.513 -0.384 0.261 0.060 RESID 122 (Y): 1.715 -0.194 3.931 1.769 1.530 -0.363 RESID 123 (A): 0.775 0.828 1.260 0.843 0.558 1.157 RESID 124 (S): 0.234 -0.079 -0.003 1.104 0.205 0.525 RESID 125 (S): -4.045 0.076 -2.109 -2.046 0.156 -0.257 RESID 126 (A): -0.841 -0.321 -0.266 0.221 0.515 -1.277 RESID 127 (A): -1.555 0.003 1.110 0.316 -0.555 0.431 RESID 128 (A): -1.357 0.018 1.652 0.462 -0.531 0.478 RESID 129 (I): -3.630 0.075 -1.814 0.204 0.083 -0.207 RESID 130 (K): 1.768 0.712 0.334 1.783 -0.383 -0.247 RESID 131 (T): -0.304 -0.153 0.584 0.435 0.501 0.370 RESID 132 (S): 2.437 -0.102 -0.118 1.391 0.050 -0.313 RESID 133 (L): 4.865 -0.869 0.584 2.099 -2.716 0.141 RESID 134 (G): -0.370 ----- 1.070 -0.052 ----- -0.252 RESID 135 (T): 0.673 -0.104 1.323 -0.683 -0.480 0.030 RESID 136 (G): 3.995 ----- 0.913 0.577 ----- 0.867 RESID 137 (K): -0.575 0.123 0.553 -0.274 2.303 -0.215 RESID 138 (I): -0.943 0.749 0.591 1.001 0.872 0.172 RESID 139 (L): 0.874 -0.044 0.319 0.571 2.204 -0.220 RESID 140 (Q): -1.306 0.084 -0.422 1.894 0.674 0.222 RESID 141 (F): 0.916 -0.005 1.649 0.825 1.597 1.093 RESID 142 (Q): -1.268 0.139 0.462 0.777 -0.545 0.469 RESID 143 (V): -0.491 -0.114 0.422 0.793 0.425 0.534 RESID 144 (S): 5.322 -0.084 0.047 -0.027 1.458 0.900 RESID 145 (D): -0.647 -0.049 -0.588 0.322 1.112 -0.090 RESID 146 (E): -3.905 -0.292 0.131 -0.068 0.174 0.060 RESID 147 (S): 2.189 -0.070 0.179 0.348 -2.960 0.164 RESID 148 (E): -0.788 0.015 -0.506 -0.025 1.708 0.357 RESID 149 (M): -0.821 -0.021 -2.840 -1.996 -0.372 -0.011 RESID 150 (S): -3.261 0.175 -1.015 0.341 0.980 -0.450 RESID 151 (H): 3.936 0.677 -1.065 3.846 3.024 0.932 RESID 152 (K): -5.528 -0.123 0.023 -0.025 1.371 0.498 RESID 153 (E): -1.747 -0.129 0.542 1.154 -0.490 -0.549 RESID 154 (L): -1.230 -0.305 0.489 -1.114 -1.401 0.107 RESID 155 (L): 3.138 -0.816 1.480 -0.182 0.286 0.796 RESID 156 (N): -1.064 0.015 0.881 0.021 -0.006 0.081 RESID 157 (K): -0.028 0.094 1.148 0.162 1.044 -0.210 RESID 158 (L): 0.343 -0.020 0.936 0.566 -0.267 0.820 RESID 159 (G): 1.813 ----- 0.661 0.787 ----- 0.916 RESID 160 (E): -0.839 0.027 -0.799 -0.313 0.489 -0.252 RESID 161 (K): 0.777 -0.082 -0.213 -0.280 0.675 -0.140 RESID 162 (Y): 1.451 0.049 0.207 2.667 0.754 0.482 RESID 163 (G): 0.765 ----- -1.162 1.393 ----- 1.037 RESID 164 (D): 0.474 -0.001 -0.426 -0.712 0.708 -0.042 DATA CS_STAT_INFO N RMS: 3.459 ppm Count: 160 Average Difference: 0.572 +/- 3.422 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 174 Average Difference: -0.006 +/- 0.387 ppm DATA CS_STAT_INFO C RMS: 1.316 ppm Count: 159 Average Difference: 0.040 +/- 1.319 ppm DATA CS_STAT_INFO CA RMS: 1.351 ppm Count: 163 Average Difference: -0.277 +/- 1.326 ppm DATA CS_STAT_INFO CB RMS: 1.532 ppm Count: 150 Average Difference: -0.402 +/- 1.483 ppm DATA CS_STAT_INFO HN RMS: 0.638 ppm Count: 160 Average Difference: -0.227 +/- 0.598 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.100 115.100 118.348 -3.248 RESID 2 (S): HA 4.820 4.820 4.531 0.289 RESID 2 (S): CA 62.300 62.300 59.690 2.610 RESID 2 (S): CB 67.300 67.300 64.533 2.767 RESID 2 (S): H 8.350 8.350 8.942 -0.592 RESID 3 (S): HA 3.860 3.860 4.561 -0.701 RESID 3 (S): CA 55.800 55.800 58.643 -2.843 RESID 3 (S): CB 61.300 61.300 63.614 -2.314 RESID 4 (G): N 110.700 110.700 109.064 1.636 RESID 4 (G): C 173.400 173.400 174.619 -1.219 RESID 4 (G): CA 45.100 45.100 45.482 -0.382 RESID 4 (G): H 8.320 8.320 8.116 0.204 RESID 5 (V): N 119.400 119.400 119.791 -0.391 RESID 5 (V): HA 4.200 4.200 4.056 0.144 RESID 5 (V): C 175.300 175.300 175.572 -0.272 RESID 5 (V): CA 61.700 61.700 63.169 -1.469 RESID 5 (V): CB 33.100 33.100 32.421 0.679 RESID 5 (V): H 7.810 7.810 7.753 0.057 RESID 6 (M): N 124.000 124.000 128.139 -4.139 RESID 6 (M): HA 4.650 4.650 4.827 -0.177 RESID 6 (M): C 174.800 174.800 175.008 -0.208 RESID 6 (M): CA 54.200 54.200 54.449 -0.249 RESID 6 (M): CB 36.000 36.000 35.354 0.646 RESID 6 (M): H 8.180 8.180 8.973 -0.793 RESID 7 (V): N 122.400 122.400 116.992 5.408 RESID 7 (V): HA 4.090 4.090 4.448 -0.358 RESID 7 (V): C 175.500 175.500 174.972 0.528 RESID 7 (V): CA 62.300 62.300 60.139 2.161 RESID 7 (V): CB 32.500 32.500 32.760 -0.260 RESID 7 (V): H 8.790 8.790 8.221 0.569 RESID 8 (D): N 131.400 131.400 126.929 4.471 RESID 8 (D): HA 4.710 4.710 4.834 -0.124 RESID 8 (D): C 175.800 175.800 177.196 -1.396 RESID 8 (D): CA 53.900 53.900 52.432 1.468 RESID 8 (D): CB 44.800 44.800 42.756 2.044 RESID 8 (D): H 8.800 8.800 8.718 0.082 RESID 9 (P): HA 4.480 4.480 4.215 0.265 RESID 9 (P): CA 63.000 63.000 64.824 -1.824 RESID 10 (D): N 116.700 116.700 118.770 -2.070 RESID 10 (D): HA 4.780 4.780 4.406 0.374 RESID 10 (D): C 179.100 179.100 178.614 0.486 RESID 10 (D): CA 56.200 56.200 56.963 -0.763 RESID 10 (D): CB 40.700 40.700 40.936 -0.236 RESID 10 (D): H 9.060 9.060 8.232 0.828 RESID 11 (V): N 122.600 122.600 120.474 2.126 RESID 11 (V): HA 3.630 3.630 3.748 -0.118 RESID 11 (V): C 176.900 176.900 178.219 -1.319 RESID 11 (V): CA 67.400 67.400 66.156 1.244 RESID 11 (V): CB 31.100 31.100 31.821 -0.721 RESID 11 (V): H 8.510 8.510 7.608 0.902 RESID 12 (Q): N 117.400 117.400 117.690 -0.290 RESID 12 (Q): HA 4.030 4.030 4.220 -0.190 RESID 12 (Q): C 178.800 178.800 178.638 0.162 RESID 12 (Q): CA 59.800 59.800 58.725 1.075 RESID 12 (Q): CB 29.000 29.000 28.798 0.202 RESID 12 (Q): H 7.740 7.740 7.674 0.066 RESID 13 (T): N 113.600 113.600 116.404 -2.804 RESID 13 (T): HA 4.020 4.020 4.088 -0.068 RESID 13 (T): C 177.600 177.600 176.622 0.978 RESID 13 (T): CA 66.100 66.100 66.184 -0.084 RESID 13 (T): CB 68.400 68.400 68.851 -0.451 RESID 13 (T): H 7.910 7.910 7.433 0.477 RESID 14 (S): N 118.100 118.100 118.595 -0.495 RESID 14 (S): HA 4.330 4.330 4.050 0.280 RESID 14 (S): C 175.900 175.900 176.549 -0.649 RESID 14 (S): CA 63.400 63.400 61.630 1.770 RESID 14 (S): CB 62.300 62.300 62.622 -0.322 RESID 14 (S): H 8.630 8.630 8.394 0.236 RESID 15 (F): N 122.400 122.400 120.573 1.827 RESID 15 (F): HA 4.260 4.260 4.470 -0.210 RESID 15 (F): C 178.900 178.900 177.556 1.344 RESID 15 (F): CA 62.200 62.200 60.439 1.761 RESID 15 (F): CB 40.000 40.000 38.175 1.825 RESID 15 (F): H 8.280 8.280 7.850 0.430 RESID 16 (Q): N 121.400 121.400 119.432 1.968 RESID 16 (Q): HA 3.970 3.970 4.161 -0.191 RESID 16 (Q): C 177.600 177.600 178.276 -0.676 RESID 16 (Q): CA 59.400 59.400 58.830 0.570 RESID 16 (Q): CB 28.100 28.100 28.336 -0.236 RESID 16 (Q): H 8.600 8.600 7.652 0.948 RESID 17 (K): N 117.000 117.000 118.594 -1.594 RESID 17 (K): HA 4.180 4.180 4.202 -0.022 RESID 17 (K): C 175.200 175.200 178.917 -3.717 RESID 17 (K): CA 58.800 58.800 58.707 0.093 RESID 17 (K): CB 33.300 33.300 31.974 1.326 RESID 17 (K): H 7.440 7.440 7.561 -0.121 RESID 18 (L): N 118.900 118.900 122.561 -3.661 RESID 18 (L): HA 4.440 4.440 4.824 -0.384 RESID 18 (L): C 173.600 173.600 178.614 -5.014 RESID 18 (L): CA 57.200 57.200 57.356 -0.156 RESID 18 (L): CB 44.200 44.200 42.370 1.830 RESID 18 (L): H 7.510 7.510 7.669 -0.159 RESID 19 (S): N 110.200 110.200 115.088 -4.888 RESID 19 (S): HA 3.980 3.980 4.203 -0.223 RESID 19 (S): C 174.400 174.400 176.426 -2.026 RESID 19 (S): CA 59.500 59.500 62.350 -2.850 RESID 19 (S): CB 65.200 65.200 62.897 2.304 RESID 19 (S): H 7.860 7.860 8.375 -0.515 RESID 20 (E): N 120.500 120.500 118.175 2.325 RESID 20 (E): HA 4.530 4.530 4.455 0.075 RESID 20 (E): C 176.100 176.100 177.175 -1.075 RESID 20 (E): CA 55.400 55.400 56.414 -1.014 RESID 20 (E): CB 31.700 31.700 30.681 1.019 RESID 20 (E): H 7.990 7.990 7.606 0.384 RESID 21 (G): N 107.000 107.000 108.849 -1.849 RESID 21 (G): C 175.400 175.400 173.713 1.687 RESID 21 (G): CA 46.800 46.800 45.306 1.494 RESID 21 (G): H 8.480 8.480 7.751 0.729 RESID 22 (R): N 124.100 124.100 125.332 -1.232 RESID 22 (R): HA 4.130 4.130 4.748 -0.618 RESID 22 (R): C 175.900 175.900 176.849 -0.949 RESID 22 (R): CA 56.900 56.900 55.617 1.283 RESID 22 (R): CB 29.900 29.900 29.690 0.210 RESID 22 (R): H 8.680 8.680 8.613 0.067 RESID 23 (K): N 117.800 117.800 118.873 -1.073 RESID 23 (K): HA 3.950 3.950 4.251 -0.301 RESID 23 (K): C 176.200 176.200 177.056 -0.856 RESID 23 (K): CA 57.200 57.200 58.471 -1.271 RESID 23 (K): CB 29.900 29.900 31.629 -1.729 RESID 23 (K): H 8.130 8.130 8.137 -0.007 RESID 24 (E): N 117.900 117.900 117.845 0.055 RESID 24 (E): HA 3.910 3.910 4.241 -0.331 RESID 24 (E): C 177.500 177.500 175.448 2.052 RESID 24 (E): CA 58.500 58.500 56.533 1.967 RESID 24 (E): CB 30.900 30.900 29.783 1.117 RESID 24 (E): H 8.170 8.170 8.516 -0.346 RESID 25 (Y): N 113.100 113.100 120.445 -7.345 RESID 25 (Y): HA 4.530 4.530 4.635 -0.105 RESID 25 (Y): C 173.600 173.600 173.921 -0.321 RESID 25 (Y): CA 55.300 55.300 56.440 -1.140 RESID 25 (Y): CB 40.200 40.200 40.206 -0.006 RESID 25 (Y): H 6.950 6.950 7.582 -0.632 RESID 26 (R): N 120.500 120.500 127.188 -6.688 RESID 26 (R): HA 4.660 4.660 4.371 0.289 RESID 26 (R): C 174.600 174.600 174.539 0.061 RESID 26 (R): CA 54.000 54.000 55.009 -1.009 RESID 26 (R): CB 31.500 31.500 31.700 -0.199 RESID 26 (R): H 9.450 9.450 8.009 1.440 RESID 27 (Y): N 109.700 109.700 116.862 -7.162 RESID 27 (Y): HA 4.930 4.930 4.637 0.293 RESID 27 (Y): C 172.700 172.700 174.013 -1.313 RESID 27 (Y): CA 56.200 56.200 56.775 -0.575 RESID 27 (Y): CB 40.800 40.800 39.585 1.215 RESID 27 (Y): H 7.450 7.450 8.297 -0.847 RESID 28 (I): N 117.400 117.400 120.694 -3.294 RESID 28 (I): HA 4.780 4.780 4.300 0.480 RESID 28 (I): C 174.400 174.400 174.227 0.173 RESID 28 (I): CA 60.200 60.200 59.266 0.934 RESID 28 (I): CB 43.300 43.300 42.970 0.330 RESID 28 (I): H 8.750 8.750 8.369 0.381 RESID 29 (I): N 125.100 125.100 120.534 4.566 RESID 29 (I): HA 4.670 4.670 5.331 -0.661 RESID 29 (I): C 174.600 174.600 174.115 0.485 RESID 29 (I): CA 60.800 60.800 59.561 1.239 RESID 29 (I): CB 40.500 40.500 39.119 1.381 RESID 29 (I): H 9.180 9.180 7.793 1.387 RESID 30 (F): N 126.100 126.100 127.233 -1.133 RESID 30 (F): HA 5.760 5.760 5.677 0.083 RESID 30 (F): C 174.100 174.100 175.155 -1.055 RESID 30 (F): CA 55.900 55.900 56.926 -1.026 RESID 30 (F): CB 42.300 42.300 42.312 -0.012 RESID 30 (F): H 9.650 9.650 9.497 0.153 RESID 31 (K): N 118.900 118.900 119.338 -0.438 RESID 31 (K): HA 5.320 5.320 5.068 0.252 RESID 31 (K): C 173.000 173.000 174.885 -1.885 RESID 31 (K): CA 53.800 53.800 54.194 -0.394 RESID 31 (K): CB 38.100 38.100 35.988 2.112 RESID 31 (K): H 8.990 8.990 9.197 -0.207 RESID 32 (I): N 120.500 120.500 120.852 -0.352 RESID 32 (I): HA 4.780 4.780 4.377 0.403 RESID 32 (I): C 175.200 175.200 174.569 0.631 RESID 32 (I): CA 60.700 60.700 60.917 -0.217 RESID 32 (I): CB 41.300 41.300 40.034 1.266 RESID 32 (I): H 8.420 8.420 8.012 0.408 RESID 33 (D): N 130.100 130.100 125.851 4.249 RESID 33 (D): HA 4.880 4.880 4.919 -0.039 RESID 33 (D): C 175.300 175.300 176.200 -0.900 RESID 33 (D): CA 53.500 53.500 52.597 0.903 RESID 33 (D): CB 44.500 44.500 44.327 0.173 RESID 33 (D): H 9.270 9.270 8.563 0.707 RESID 34 (E): N 123.600 123.600 122.930 0.670 RESID 34 (E): HA 3.730 3.730 4.328 -0.598 RESID 34 (E): C 175.000 175.000 177.506 -2.506 RESID 34 (E): CA 58.200 58.200 57.756 0.444 RESID 34 (E): CB 27.500 27.500 29.995 -2.495 RESID 34 (E): H 9.040 9.040 8.729 0.311 RESID 35 (N): N 114.200 114.200 118.080 -3.880 RESID 35 (N): HA 4.380 4.380 4.617 -0.237 RESID 35 (N): C 173.500 173.500 174.423 -0.923 RESID 35 (N): CA 53.700 53.700 54.770 -1.070 RESID 35 (N): CB 38.500 38.500 39.407 -0.907 RESID 35 (N): H 8.570 8.570 9.063 -0.493 RESID 36 (K): N 118.400 118.400 118.873 -0.473 RESID 36 (K): HA 5.340 5.340 4.548 0.792 RESID 36 (K): C 174.900 174.900 175.512 -0.612 RESID 36 (K): CA 54.500 54.500 54.540 -0.040 RESID 36 (K): CB 36.100 36.100 35.260 0.840 RESID 36 (K): H 7.750 7.750 7.774 -0.024 RESID 37 (V): N 122.900 122.900 121.542 1.358 RESID 37 (V): HA 4.550 4.550 4.315 0.235 RESID 37 (V): C 174.600 174.600 174.190 0.410 RESID 37 (V): CA 62.000 62.000 62.120 -0.120 RESID 37 (V): CB 32.300 32.300 30.509 1.791 RESID 37 (V): H 8.790 8.790 8.824 -0.034 RESID 38 (I): N 119.600 119.600 122.273 -2.673 RESID 38 (I): HA 4.880 4.880 5.268 -0.388 RESID 38 (I): C 176.200 176.200 175.474 0.726 RESID 38 (I): CA 59.300 59.300 58.726 0.574 RESID 38 (I): CB 42.800 42.800 42.628 0.172 RESID 38 (I): H 9.230 9.230 8.134 1.096 RESID 39 (V): N 121.300 121.300 126.666 -5.366 RESID 39 (V): HA 3.850 3.850 4.542 -0.692 RESID 39 (V): C 175.300 175.300 175.093 0.207 RESID 39 (V): CA 63.900 63.900 61.514 2.386 RESID 39 (V): CB 32.100 32.100 32.813 -0.713 RESID 39 (V): H 9.070 9.070 8.223 0.847 RESID 40 (E): N 131.200 131.200 127.721 3.479 RESID 40 (E): HA 4.270 4.270 4.845 -0.575 RESID 40 (E): C 176.000 176.000 174.256 1.744 RESID 40 (E): CA 57.200 57.200 53.582 3.618 RESID 40 (E): CB 32.300 32.300 33.141 -0.841 RESID 40 (E): H 9.230 9.230 8.437 0.793 RESID 41 (A): N 118.100 118.100 123.222 -5.122 RESID 41 (A): HA 4.440 4.440 4.172 0.268 RESID 41 (A): C 173.300 173.300 176.399 -3.099 RESID 41 (A): CA 52.000 52.000 50.795 1.204 RESID 41 (A): CB 21.800 21.800 18.961 2.839 RESID 41 (A): H 7.670 7.670 8.371 -0.701 RESID 42 (A): N 127.600 127.600 128.099 -0.499 RESID 42 (A): HA 4.520 4.520 4.751 -0.231 RESID 42 (A): C 174.900 174.900 175.800 -0.900 RESID 42 (A): CA 51.700 51.700 50.394 1.306 RESID 42 (A): CB 19.100 19.100 21.567 -2.467 RESID 42 (A): H 8.480 8.480 8.748 -0.268 RESID 43 (V): N 124.900 124.900 117.940 6.960 RESID 43 (V): HA 4.350 4.350 4.321 0.029 RESID 43 (V): C 176.100 176.100 175.538 0.562 RESID 43 (V): CA 62.100 62.100 60.931 1.169 RESID 43 (V): CB 34.300 34.300 32.886 1.414 RESID 43 (V): H 7.820 7.820 8.102 -0.282 RESID 44 (T): N 119.400 119.400 115.514 3.886 RESID 44 (T): HA 4.800 4.800 4.442 0.358 RESID 44 (T): C 174.300 174.300 175.584 -1.284 RESID 44 (T): CA 60.300 60.300 60.674 -0.374 RESID 44 (T): CB 71.200 71.200 70.360 0.840 RESID 44 (T): H 8.670 8.670 7.912 0.758 RESID 45 (Q): N 119.800 119.800 118.823 0.977 RESID 45 (Q): HA 4.010 4.010 4.191 -0.181 RESID 45 (Q): C 179.600 179.600 177.843 1.757 RESID 45 (Q): CA 59.000 59.000 57.855 1.145 RESID 45 (Q): CB 27.600 27.600 28.674 -1.075 RESID 45 (Q): H 8.660 8.660 8.894 -0.234 RESID 46 (D): N 117.300 117.300 120.474 -3.174 RESID 46 (D): HA 4.390 4.390 4.246 0.144 RESID 46 (D): C 178.900 178.900 177.654 1.246 RESID 46 (D): CA 57.100 57.100 57.400 -0.300 RESID 46 (D): CB 40.800 40.800 39.689 1.111 RESID 46 (D): H 8.430 8.430 8.183 0.247 RESID 47 (Q): N 118.900 118.900 117.576 1.324 RESID 47 (Q): HA 4.030 4.030 4.100 -0.070 RESID 47 (Q): C 178.000 178.000 177.204 0.796 RESID 47 (Q): CA 57.800 57.800 57.634 0.166 RESID 47 (Q): CB 29.100 29.100 28.085 1.015 RESID 47 (Q): H 7.830 7.830 7.980 -0.150 RESID 48 (L): N 118.100 118.100 118.611 -0.511 RESID 48 (L): HA 4.180 4.180 4.352 -0.172 RESID 48 (L): C 177.600 177.600 177.154 0.446 RESID 48 (L): CA 56.300 56.300 54.908 1.392 RESID 48 (L): CB 43.100 43.100 42.129 0.971 RESID 48 (L): H 7.560 7.560 7.884 -0.324 RESID 49 (G): N 105.600 105.600 108.054 -2.454 RESID 49 (G): C 174.700 174.700 173.614 1.086 RESID 49 (G): CA 47.000 47.000 45.852 1.148 RESID 49 (G): H 7.570 7.570 7.958 -0.388 RESID 50 (I): N 117.700 117.700 123.800 -6.100 RESID 50 (I): HA 4.340 4.340 4.360 -0.020 RESID 50 (I): C 176.500 176.500 175.592 0.908 RESID 50 (I): CA 59.900 59.900 60.191 -0.291 RESID 50 (I): CB 38.900 38.900 37.988 0.912 RESID 50 (I): H 7.940 7.940 7.909 0.031 RESID 51 (T): N 117.500 117.500 122.155 -4.655 RESID 51 (T): HA 4.420 4.420 4.019 0.401 RESID 51 (T): C 174.900 174.900 175.594 -0.694 RESID 51 (T): CA 61.700 61.700 66.149 -4.449 RESID 51 (T): CB 69.900 69.900 69.075 0.825 RESID 51 (T): H 8.480 8.480 8.769 -0.289 RESID 52 (G): N 111.200 111.200 107.329 3.871 RESID 52 (G): C 172.700 172.700 172.580 0.120 RESID 52 (G): CA 44.600 44.600 45.304 -0.704 RESID 52 (G): H 8.080 8.080 7.870 0.210 RESID 53 (D): N 120.800 120.800 121.795 -0.995 RESID 53 (D): HA 4.660 4.660 4.265 0.395 RESID 53 (D): C 177.800 177.800 174.909 2.891 RESID 53 (D): CA 53.900 53.900 54.667 -0.767 RESID 53 (D): CB 42.700 42.700 39.907 2.793 RESID 53 (D): H 8.490 8.490 8.383 0.107 RESID 54 (D): N 124.100 124.100 120.904 3.196 RESID 54 (D): HA 4.630 4.630 4.522 0.108 RESID 54 (D): C 177.100 177.100 176.289 0.811 RESID 54 (D): CA 56.600 56.600 55.064 1.536 RESID 54 (D): CB 42.800 42.800 43.015 -0.215 RESID 54 (D): H 8.500 8.500 8.013 0.487 RESID 55 (Y): N 114.900 114.900 118.493 -3.593 RESID 55 (Y): HA 4.560 4.560 4.396 0.164 RESID 55 (Y): C 178.900 178.900 177.098 1.802 RESID 55 (Y): CA 62.400 62.400 59.655 2.745 RESID 55 (Y): CB 37.300 37.300 36.902 0.398 RESID 55 (Y): H 8.350 8.350 7.958 0.392 RESID 56 (D): N 119.600 119.600 119.881 -0.281 RESID 56 (D): HA 4.560 4.560 4.280 0.280 RESID 56 (D): C 177.300 177.300 176.706 0.594 RESID 56 (D): CA 57.200 57.200 56.739 0.461 RESID 56 (D): CB 40.600 40.600 40.148 0.452 RESID 56 (D): H 8.320 8.320 7.990 0.330 RESID 57 (D): N 116.600 116.600 118.405 -1.805 RESID 57 (D): HA 4.940 4.940 4.627 0.313 RESID 57 (D): C 178.100 178.100 177.406 0.694 RESID 57 (D): CA 52.400 52.400 55.381 -2.981 RESID 57 (D): CB 41.100 41.100 41.999 -0.899 RESID 57 (D): H 7.740 7.740 7.362 0.378 RESID 58 (S): N 117.600 117.600 114.272 3.328 RESID 58 (S): HA 4.800 4.800 4.693 0.107 RESID 58 (S): C 174.600 174.600 174.974 -0.374 RESID 58 (S): CA 60.200 60.200 58.277 1.923 RESID 58 (S): CB 63.000 63.000 64.328 -1.327 RESID 58 (S): H 8.130 8.130 7.832 0.298 RESID 59 (S): N 105.400 105.400 117.424 -12.024 RESID 59 (S): HA 4.580 4.580 4.008 0.572 RESID 59 (S): C 173.200 173.200 175.620 -2.420 RESID 59 (S): CA 60.500 60.500 61.092 -0.592 RESID 59 (S): CB 66.100 66.100 61.873 4.227 RESID 59 (S): H 9.010 9.010 7.956 1.054 RESID 60 (K): N 123.100 123.100 122.004 1.096 RESID 60 (K): HA 4.080 4.080 4.407 -0.327 RESID 60 (K): C 176.500 176.500 177.837 -1.337 RESID 60 (K): CA 61.000 61.000 58.636 2.364 RESID 60 (K): CB 32.800 32.800 32.219 0.581 RESID 60 (K): H 7.450 7.450 8.432 -0.982 RESID 61 (A): N 120.700 120.700 120.763 -0.063 RESID 61 (A): HA 4.130 4.130 4.133 -0.003 RESID 61 (A): C 181.800 181.800 179.118 2.682 RESID 61 (A): CA 55.500 55.500 54.869 0.631 RESID 61 (A): CB 17.900 17.900 17.731 0.169 RESID 61 (A): H 8.800 8.800 8.461 0.339 RESID 62 (A): N 119.900 119.900 120.280 -0.380 RESID 62 (A): HA 4.040 4.040 3.716 0.324 RESID 62 (A): C 178.600 178.600 178.854 -0.254 RESID 62 (A): CA 55.400 55.400 54.052 1.348 RESID 62 (A): CB 19.700 19.700 18.076 1.624 RESID 62 (A): H 8.760 8.760 7.329 1.431 RESID 63 (F): N 120.400 120.400 117.059 3.341 RESID 63 (F): HA 3.660 3.660 4.480 -0.820 RESID 63 (F): C 177.300 177.300 177.832 -0.532 RESID 63 (F): CA 62.200 62.200 60.069 2.131 RESID 63 (F): CB 39.600 39.600 38.323 1.277 RESID 63 (F): H 9.380 9.380 7.303 2.077 RESID 64 (D): N 119.700 119.700 120.142 -0.442 RESID 64 (D): HA 4.410 4.410 4.446 -0.036 RESID 64 (D): C 180.200 180.200 178.703 1.497 RESID 64 (D): CA 57.700 57.700 57.802 -0.102 RESID 64 (D): CB 39.600 39.600 40.567 -0.967 RESID 64 (D): H 9.180 9.180 8.724 0.456 RESID 65 (K): N 119.800 119.800 119.632 0.168 RESID 65 (K): HA 4.080 4.080 4.223 -0.143 RESID 65 (K): C 179.100 179.100 178.711 0.389 RESID 65 (K): CA 59.600 59.600 58.297 1.302 RESID 65 (K): CB 32.500 32.500 31.610 0.890 RESID 65 (K): H 7.420 7.420 7.674 -0.254 RESID 66 (F): N 123.400 123.400 120.527 2.873 RESID 66 (F): HA 4.340 4.340 4.419 -0.079 RESID 66 (F): C 175.900 175.900 178.082 -2.182 RESID 66 (F): CA 59.900 59.900 59.981 -0.081 RESID 66 (F): CB 38.300 38.300 38.348 -0.048 RESID 66 (F): H 8.000 8.000 7.686 0.314 RESID 67 (V): N 120.200 120.200 117.685 2.515 RESID 67 (V): HA 2.600 2.600 3.872 -1.272 RESID 67 (V): C 177.700 177.700 177.099 0.601 RESID 67 (V): CA 67.100 67.100 64.482 2.618 RESID 67 (V): CB 31.700 31.700 32.180 -0.480 RESID 67 (V): H 8.500 8.500 7.857 0.643 RESID 68 (E): N 118.300 118.300 119.719 -1.419 RESID 68 (E): HA 3.800 3.800 4.074 -0.274 RESID 68 (E): C 178.800 178.800 178.563 0.237 RESID 68 (E): CA 59.500 59.500 59.013 0.487 RESID 68 (E): CB 29.400 29.400 29.294 0.106 RESID 68 (E): H 7.510 7.510 7.621 -0.111 RESID 69 (D): N 121.400 121.400 119.454 1.946 RESID 69 (D): HA 4.360 4.360 4.464 -0.104 RESID 69 (D): C 178.100 178.100 178.764 -0.664 RESID 69 (D): CA 56.500 56.500 56.948 -0.448 RESID 69 (D): CB 40.900 40.900 40.211 0.689 RESID 69 (D): H 7.750 7.750 8.289 -0.539 RESID 70 (V): N 117.600 117.600 119.552 -1.952 RESID 70 (V): HA 3.050 3.050 3.604 -0.554 RESID 70 (V): C 179.900 179.900 177.955 1.945 RESID 70 (V): CA 67.500 67.500 66.187 1.313 RESID 70 (V): CB 32.400 32.400 31.369 1.031 RESID 70 (V): H 8.230 8.230 7.546 0.684 RESID 71 (K): N 120.900 120.900 119.282 1.618 RESID 71 (K): HA 3.450 3.450 4.007 -0.557 RESID 71 (K): C 177.700 177.700 178.542 -0.842 RESID 71 (K): CA 61.900 61.900 59.224 2.676 RESID 71 (K): CB 32.400 32.400 31.363 1.036 RESID 71 (K): H 8.900 8.900 7.764 1.136 RESID 72 (S): N 114.200 114.200 116.492 -2.292 RESID 72 (S): HA 4.340 4.340 4.326 0.014 RESID 72 (S): C 178.300 178.300 176.762 1.538 RESID 72 (S): CA 61.500 61.500 60.899 0.601 RESID 72 (S): CB 63.000 63.000 62.771 0.229 RESID 72 (S): H 8.000 8.000 8.394 -0.394 RESID 73 (R): N 119.700 119.700 121.073 -1.373 RESID 73 (R): HA 4.160 4.160 4.056 0.104 RESID 73 (R): C 177.000 177.000 176.582 0.418 RESID 73 (R): CA 58.700 58.700 59.476 -0.776 RESID 73 (R): CB 30.300 30.300 30.560 -0.260 RESID 73 (R): H 8.430 8.430 7.547 0.883 RESID 74 (T): N 103.500 103.500 109.036 -5.536 RESID 74 (T): HA 4.210 4.210 4.554 -0.344 RESID 74 (T): C 173.500 173.500 173.631 -0.131 RESID 74 (T): CA 60.300 60.300 61.748 -1.448 RESID 74 (T): CB 70.100 70.100 68.855 1.245 RESID 74 (T): H 7.400 7.400 7.529 -0.129 RESID 75 (D): N 121.300 121.300 122.808 -1.508 RESID 75 (D): HA 4.280 4.280 4.468 -0.188 RESID 75 (D): C 176.500 176.500 176.884 -0.384 RESID 75 (D): CA 55.300 55.300 56.681 -1.381 RESID 75 (D): CB 38.400 38.400 41.501 -3.100 RESID 75 (D): H 7.900 7.900 7.729 0.171 RESID 76 (N): N 116.400 116.400 117.236 -0.836 RESID 76 (N): HA 4.000 4.000 4.712 -0.712 RESID 76 (N): C 173.600 173.600 175.354 -1.754 RESID 76 (N): CA 54.000 54.000 54.723 -0.723 RESID 76 (N): CB 36.600 36.600 39.351 -2.751 RESID 76 (N): H 9.070 9.070 8.760 0.310 RESID 77 (L): N 112.300 112.300 112.997 -0.697 RESID 77 (L): HA 3.670 3.670 4.760 -1.090 RESID 77 (L): C 175.200 175.200 175.021 0.179 RESID 77 (L): CA 55.900 55.900 54.211 1.690 RESID 77 (L): CB 37.900 37.900 43.123 -5.223 RESID 77 (L): H 7.840 7.840 7.509 0.331 RESID 78 (T): N 106.000 106.000 117.630 -11.630 RESID 78 (T): HA 4.220 4.220 4.476 -0.256 RESID 78 (T): C 172.200 172.200 174.148 -1.948 RESID 78 (T): CA 60.600 60.600 61.465 -0.865 RESID 78 (T): CB 69.300 69.300 67.733 1.567 RESID 78 (T): H 8.240 8.240 8.324 -0.084 RESID 79 (D): N 118.600 118.600 124.350 -5.750 RESID 79 (D): HA 4.730 4.730 4.946 -0.216 RESID 79 (D): C 173.000 173.000 175.224 -2.224 RESID 79 (D): CA 51.500 51.500 51.763 -0.263 RESID 79 (D): CB 44.300 44.300 43.736 0.564 RESID 79 (D): H 7.490 7.490 7.722 -0.232 RESID 80 (C): N 115.900 115.900 116.662 -0.762 RESID 80 (C): HA 4.470 4.470 4.997 -0.527 RESID 80 (C): C 174.000 174.000 174.054 -0.054 RESID 80 (C): CA 56.300 56.300 57.348 -1.048 RESID 80 (C): CB 29.500 29.500 29.038 0.462 RESID 80 (C): H 8.480 8.480 8.225 0.255 RESID 81 (R): N 115.600 115.600 122.434 -6.834 RESID 81 (R): HA 4.680 4.680 5.062 -0.382 RESID 81 (R): C 175.500 175.500 174.631 0.869 RESID 81 (R): CA 54.200 54.200 54.191 0.009 RESID 81 (R): CB 39.000 39.000 33.859 5.141 RESID 81 (R): H 8.380 8.380 8.337 0.043 RESID 82 (Y): N 114.200 114.200 121.172 -6.972 RESID 82 (Y): HA 5.780 5.780 5.405 0.375 RESID 82 (Y): C 175.200 175.200 174.595 0.605 RESID 82 (Y): CA 55.200 55.200 55.344 -0.144 RESID 82 (Y): CB 42.200 42.200 41.367 0.833 RESID 82 (Y): H 8.170 8.170 9.220 -1.050 RESID 83 (A): N 121.300 121.300 125.210 -3.910 RESID 83 (A): HA 5.730 5.730 5.418 0.312 RESID 83 (A): C 175.900 175.900 175.488 0.412 RESID 83 (A): CA 52.000 52.000 50.191 1.810 RESID 83 (A): CB 24.300 24.300 21.843 2.457 RESID 83 (A): H 8.780 8.780 8.204 0.576 RESID 84 (V): N 111.700 111.700 124.203 -12.503 RESID 84 (V): HA 6.180 6.180 5.182 0.998 RESID 84 (V): C 176.900 176.900 174.994 1.906 RESID 84 (V): CA 58.800 58.800 61.501 -2.701 RESID 84 (V): CB 35.600 35.600 33.650 1.950 RESID 84 (V): H 9.150 9.150 8.048 1.102 RESID 85 (F): N 121.600 121.600 120.896 0.704 RESID 85 (F): HA 4.710 4.710 5.008 -0.298 RESID 85 (F): C 176.500 176.500 172.947 3.553 RESID 85 (F): CA 57.200 57.200 57.132 0.068 RESID 85 (F): CB 43.900 43.900 41.465 2.436 RESID 85 (F): H 8.780 8.780 7.840 0.940 RESID 86 (D): N 126.700 126.700 120.269 6.431 RESID 86 (D): HA 4.830 4.830 4.972 -0.142 RESID 86 (D): C 171.800 171.800 175.324 -3.524 RESID 86 (D): CA 54.300 54.300 53.386 0.914 RESID 86 (D): CB 40.300 40.300 40.270 0.030 RESID 86 (D): H 7.490 7.490 8.635 -1.145 RESID 87 (F): N 135.000 135.000 124.529 10.471 RESID 87 (F): HA 3.980 3.980 4.690 -0.710 RESID 87 (F): C 173.600 173.600 174.793 -1.193 RESID 87 (F): CA 59.700 59.700 57.056 2.644 RESID 87 (F): CB 42.900 42.900 39.932 2.968 RESID 87 (F): H 9.600 9.600 8.165 1.435 RESID 88 (K): N 127.700 127.700 128.911 -1.211 RESID 88 (K): HA 5.260 5.260 4.283 0.977 RESID 88 (K): C 176.200 176.200 175.314 0.886 RESID 88 (K): CA 55.500 55.500 56.218 -0.718 RESID 88 (K): CB 33.100 33.100 31.931 1.169 RESID 88 (K): H 7.550 7.550 8.249 -0.699 RESID 89 (F): N 119.700 119.700 123.465 -3.765 RESID 89 (F): HA 5.290 5.290 4.774 0.516 RESID 89 (F): C 172.100 172.100 173.568 -1.468 RESID 89 (F): CA 56.300 56.300 54.580 1.720 RESID 89 (F): CB 40.200 40.200 40.775 -0.575 RESID 89 (F): H 9.600 9.600 8.249 1.351 RESID 90 (T): N 111.800 111.800 112.079 -0.279 RESID 90 (T): HA 5.170 5.170 4.426 0.744 RESID 90 (T): C 174.100 174.100 173.820 0.280 RESID 90 (T): CA 60.500 60.500 60.819 -0.319 RESID 90 (T): CB 71.200 71.200 69.911 1.289 RESID 90 (T): H 8.170 8.170 8.193 -0.023 RESID 91 (C): N 121.300 121.300 123.597 -2.297 RESID 91 (C): HA 4.880 4.880 4.580 0.300 RESID 91 (C): C 173.600 173.600 175.104 -1.504 RESID 91 (C): CA 57.200 57.200 58.038 -0.838 RESID 91 (C): CB 30.300 30.300 30.946 -0.646 RESID 91 (C): H 8.810 8.810 8.487 0.323 RESID 92 (S): N 120.800 120.800 118.792 2.008 RESID 92 (S): HA 4.180 4.180 4.461 -0.281 RESID 92 (S): C 173.600 173.600 173.503 0.097 RESID 92 (S): CA 58.300 58.300 58.609 -0.309 RESID 92 (S): CB 64.000 64.000 62.877 1.123 RESID 92 (S): H 8.960 8.960 8.879 0.081 RESID 93 (R): N 123.600 123.600 128.483 -4.883 RESID 93 (R): HA 4.710 4.710 4.315 0.395 RESID 93 (R): C 176.300 176.300 174.910 1.390 RESID 93 (R): CA 54.800 54.800 55.902 -1.102 RESID 93 (R): CB 32.800 32.800 29.130 3.670 RESID 93 (R): H 8.140 8.140 8.401 -0.261 RESID 94 (V): N 124.700 124.700 126.255 -1.555 RESID 94 (V): HA 3.850 3.850 4.319 -0.469 RESID 94 (V): C 177.400 177.400 176.045 1.355 RESID 94 (V): CA 64.300 64.300 62.190 2.110 RESID 94 (V): CB 31.900 31.900 33.074 -1.174 RESID 94 (V): H 8.880 8.880 8.067 0.813 RESID 95 (G): N 115.100 115.100 118.417 -3.317 RESID 95 (G): C 174.100 174.100 173.893 0.207 RESID 95 (G): CA 45.800 45.800 45.429 0.371 RESID 95 (G): H 8.900 8.900 8.737 0.163 RESID 96 (A): N 123.000 123.000 126.571 -3.571 RESID 96 (A): HA 4.520 4.520 4.512 0.008 RESID 96 (A): C 177.500 177.500 178.084 -0.584 RESID 96 (A): CA 52.100 52.100 51.673 0.427 RESID 96 (A): CB 20.300 20.300 19.862 0.438 RESID 96 (A): H 8.070 8.070 7.832 0.238 RESID 97 (G): N 107.800 107.800 111.294 -3.494 RESID 97 (G): C 174.000 174.000 173.868 0.132 RESID 97 (G): CA 45.300 45.300 44.877 0.423 RESID 97 (G): H 8.270 8.270 8.737 -0.467 RESID 98 (T): N 115.600 115.600 117.551 -1.951 RESID 98 (T): HA 4.720 4.720 4.834 -0.114 RESID 98 (T): C 174.300 174.300 173.528 0.772 RESID 98 (T): CA 61.900 61.900 61.109 0.791 RESID 98 (T): CB 70.400 70.400 71.269 -0.869 RESID 98 (T): H 8.330 8.330 7.777 0.553 RESID 99 (S): N 119.900 119.900 121.090 -1.190 RESID 99 (S): HA 4.660 4.660 4.805 -0.145 RESID 99 (S): C 173.000 173.000 173.086 -0.086 RESID 99 (S): CA 57.700 57.700 57.049 0.651 RESID 99 (S): CB 65.300 65.300 66.704 -1.404 RESID 99 (S): H 8.760 8.760 8.109 0.651 RESID 100 (K): N 123.800 123.800 121.152 2.648 RESID 100 (K): HA 4.260 4.260 4.020 0.240 RESID 100 (K): C 175.600 175.600 175.714 -0.114 RESID 100 (K): CA 56.900 56.900 56.760 0.140 RESID 100 (K): CB 33.000 33.000 32.499 0.501 RESID 100 (K): H 8.280 8.280 8.320 -0.040 RESID 101 (M): N 123.200 123.200 124.171 -0.971 RESID 101 (M): HA 4.510 4.510 4.629 -0.119 RESID 101 (M): C 172.700 172.700 173.591 -0.891 RESID 101 (M): CA 54.600 54.600 54.606 -0.006 RESID 101 (M): CB 35.900 35.900 37.067 -1.167 RESID 101 (M): H 8.910 8.910 7.969 0.941 RESID 102 (D): N 119.000 119.000 121.838 -2.838 RESID 102 (D): HA 5.690 5.690 5.127 0.563 RESID 102 (D): C 175.600 175.600 175.733 -0.133 RESID 102 (D): CA 52.500 52.500 53.051 -0.551 RESID 102 (D): CB 42.700 42.700 41.778 0.922 RESID 102 (D): H 8.030 8.030 8.439 -0.409 RESID 103 (K): N 122.100 122.100 121.740 0.360 RESID 103 (K): HA 4.810 4.810 4.739 0.071 RESID 103 (K): C 174.400 174.400 175.359 -0.959 RESID 103 (K): CA 53.400 53.400 53.676 -0.276 RESID 103 (K): CB 36.500 36.500 35.374 1.126 RESID 103 (K): H 9.340 9.340 8.132 1.208 RESID 104 (I): N 123.500 123.500 125.386 -1.886 RESID 104 (I): HA 3.780 3.780 4.304 -0.524 RESID 104 (I): C 175.900 175.900 175.370 0.530 RESID 104 (I): CA 61.700 61.700 61.488 0.212 RESID 104 (I): CB 37.700 37.700 38.309 -0.608 RESID 104 (I): H 8.810 8.810 8.783 0.027 RESID 105 (I): N 119.200 119.200 125.114 -5.914 RESID 105 (I): HA 5.310 5.310 4.812 0.498 RESID 105 (I): C 174.200 174.200 173.626 0.574 RESID 105 (I): CA 59.700 59.700 58.522 1.178 RESID 105 (I): CB 39.800 39.800 39.932 -0.132 RESID 105 (I): H 8.130 8.130 8.609 -0.479 RESID 106 (F): N 125.800 125.800 122.523 3.277 RESID 106 (F): HA 5.680 5.680 5.336 0.344 RESID 106 (F): C 173.500 173.500 173.706 -0.206 RESID 106 (F): CA 56.000 56.000 55.909 0.091 RESID 106 (F): CB 43.000 43.000 43.425 -0.425 RESID 106 (F): H 9.570 9.570 8.413 1.157 RESID 107 (L): N 125.900 125.900 123.385 2.515 RESID 107 (L): HA 5.300 5.300 5.186 0.114 RESID 107 (L): C 174.600 174.600 174.919 -0.319 RESID 107 (L): CA 53.300 53.300 53.195 0.105 RESID 107 (L): CB 44.400 44.400 45.112 -0.712 RESID 107 (L): H 9.320 9.320 7.671 1.649 RESID 108 (Q): N 124.800 124.800 120.892 3.908 RESID 108 (Q): HA 4.670 4.670 4.816 -0.146 RESID 108 (Q): C 173.900 173.900 175.353 -1.453 RESID 108 (Q): CA 55.500 55.500 55.124 0.376 RESID 108 (Q): CB 30.200 30.200 29.421 0.779 RESID 108 (Q): H 8.620 8.620 8.156 0.464 RESID 109 (I): N 128.400 128.400 127.345 1.055 RESID 109 (I): HA 4.340 4.340 4.560 -0.220 RESID 109 (I): C 173.800 173.800 175.008 -1.208 RESID 109 (I): CA 61.500 61.500 58.919 2.581 RESID 109 (I): CB 37.600 37.600 36.534 1.066 RESID 109 (I): H 8.550 8.550 8.839 -0.289 RESID 110 (C): N 125.800 125.800 125.384 0.416 RESID 110 (C): HA 5.340 5.340 4.844 0.496 RESID 110 (C): C 171.200 171.200 172.524 -1.324 RESID 110 (C): CA 54.400 54.400 54.922 -0.522 RESID 110 (C): CB 29.400 29.400 29.489 -0.089 RESID 110 (C): H 8.330 8.330 8.062 0.268 RESID 111 (P): HA 4.470 4.470 4.572 -0.102 RESID 111 (P): CA 59.500 59.500 62.316 -2.816 RESID 112 (D): N 120.600 120.600 119.311 1.289 RESID 112 (D): HA 4.260 4.260 4.462 -0.202 RESID 112 (D): C 177.400 177.400 177.799 -0.399 RESID 112 (D): CA 57.700 57.700 56.134 1.566 RESID 112 (D): CB 41.300 41.300 40.755 0.544 RESID 112 (D): H 8.390 8.390 8.644 -0.254 RESID 113 (G): N 103.400 103.400 108.274 -4.874 RESID 113 (G): C 174.500 174.500 172.897 1.603 RESID 113 (G): CA 45.500 45.500 44.846 0.654 RESID 113 (G): H 8.520 8.520 8.278 0.242 RESID 114 (A): N 122.000 122.000 123.881 -1.881 RESID 114 (A): HA 4.360 4.360 4.666 -0.306 RESID 114 (A): C 176.200 176.200 175.841 0.359 RESID 114 (A): CA 51.000 51.000 51.510 -0.510 RESID 114 (A): CB 20.500 20.500 21.283 -0.783 RESID 114 (A): H 7.560 7.560 7.995 -0.435 RESID 115 (S): N 115.900 115.900 116.665 -0.765 RESID 115 (S): HA 4.400 4.400 4.309 0.091 RESID 115 (S): C 175.600 175.600 175.949 -0.349 RESID 115 (S): CA 57.700 57.700 58.548 -0.848 RESID 115 (S): CB 64.400 64.400 63.776 0.624 RESID 115 (S): H 8.620 8.620 8.710 -0.090 RESID 116 (I): N 123.700 123.700 126.436 -2.736 RESID 116 (I): HA 4.740 4.740 3.826 0.914 RESID 116 (I): C 177.600 177.600 176.885 0.715 RESID 116 (I): CA 61.900 61.900 64.512 -2.612 RESID 116 (I): CB 37.800 37.800 38.039 -0.239 RESID 116 (I): H 8.810 8.810 8.707 0.103 RESID 117 (K): N 119.200 119.200 117.308 1.892 RESID 117 (K): HA 4.080 4.080 4.055 0.025 RESID 117 (K): C 179.400 179.400 178.538 0.862 RESID 117 (K): CA 59.600 59.600 58.874 0.726 RESID 117 (K): CB 32.700 32.700 31.064 1.636 RESID 117 (K): H 8.140 8.140 8.438 -0.298 RESID 118 (K): N 118.700 118.700 118.688 0.012 RESID 118 (K): HA 4.290 4.290 3.901 0.389 RESID 118 (K): C 178.700 178.700 178.062 0.638 RESID 118 (K): CA 58.500 58.500 58.152 0.348 RESID 118 (K): CB 32.500 32.500 31.737 0.763 RESID 118 (K): H 7.570 7.570 7.559 0.011 RESID 119 (K): N 118.900 118.900 120.146 -1.246 RESID 119 (K): HA 4.340 4.340 4.193 0.147 RESID 119 (K): C 179.600 179.600 178.951 0.649 RESID 119 (K): CA 61.300 61.300 58.783 2.517 RESID 119 (K): CB 32.300 32.300 31.761 0.539 RESID 119 (K): H 8.450 8.450 7.595 0.855 RESID 120 (M): N 117.400 117.400 118.640 -1.240 RESID 120 (M): HA 4.290 4.290 4.129 0.161 RESID 120 (M): C 179.500 179.500 178.411 1.089 RESID 120 (M): CA 59.100 59.100 59.548 -0.448 RESID 120 (M): CB 32.400 32.400 32.456 -0.056 RESID 120 (M): H 8.420 8.420 7.513 0.907 RESID 121 (V): N 121.800 121.800 120.567 1.233 RESID 121 (V): HA 3.980 3.980 3.714 0.266 RESID 121 (V): C 179.200 179.200 178.768 0.432 RESID 121 (V): CA 66.200 66.200 66.570 -0.370 RESID 121 (V): CB 32.300 32.300 31.066 1.234 RESID 121 (V): H 8.000 8.000 7.523 0.477 RESID 122 (Y): N 121.300 121.300 119.393 1.907 RESID 122 (Y): HA 4.230 4.230 4.241 -0.011 RESID 122 (Y): C 180.700 180.700 178.362 2.338 RESID 122 (Y): CA 61.400 61.400 60.394 1.006 RESID 122 (Y): CB 38.300 38.300 36.838 1.462 RESID 122 (Y): H 8.610 8.610 8.327 0.283 RESID 123 (A): N 124.000 124.000 122.035 1.965 RESID 123 (A): HA 4.360 4.360 3.998 0.362 RESID 123 (A): C 180.800 180.800 179.576 1.224 RESID 123 (A): CA 55.800 55.800 55.394 0.406 RESID 123 (A): CB 18.200 18.200 18.242 -0.042 RESID 123 (A): H 8.760 8.760 8.716 0.044 RESID 124 (S): N 113.200 113.200 113.155 0.045 RESID 124 (S): HA 4.340 4.340 4.276 0.064 RESID 124 (S): C 176.400 176.400 176.589 -0.189 RESID 124 (S): CA 61.500 61.500 60.898 0.602 RESID 124 (S): CB 63.300 63.300 62.566 0.734 RESID 124 (S): H 8.500 8.500 8.218 0.282 RESID 125 (S): N 115.200 115.200 118.104 -2.904 RESID 125 (S): HA 4.460 4.460 4.402 0.058 RESID 125 (S): C 173.100 173.100 175.585 -2.485 RESID 125 (S): CA 59.400 59.400 61.334 -1.934 RESID 125 (S): CB 63.400 63.400 63.334 0.066 RESID 125 (S): H 7.480 7.480 7.724 -0.244 RESID 126 (A): N 122.600 122.600 124.106 -1.506 RESID 126 (A): HA 3.780 3.780 4.065 -0.285 RESID 126 (A): C 178.600 178.600 178.772 -0.172 RESID 126 (A): CA 54.900 54.900 54.507 0.393 RESID 126 (A): CB 18.700 18.700 17.941 0.759 RESID 126 (A): H 7.100 7.100 8.296 -1.196 RESID 127 (A): N 118.800 118.800 119.675 -0.875 RESID 127 (A): HA 3.860 3.860 3.866 -0.006 RESID 127 (A): C 179.700 179.700 178.561 1.139 RESID 127 (A): CA 55.200 55.200 54.518 0.682 RESID 127 (A): CB 17.700 17.700 18.413 -0.713 RESID 127 (A): H 8.480 8.480 7.906 0.574 RESID 128 (A): N 120.700 120.700 120.135 0.565 RESID 128 (A): HA 3.990 3.990 4.152 -0.162 RESID 128 (A): C 180.600 180.600 178.355 2.245 RESID 128 (A): CA 55.100 55.100 53.906 1.194 RESID 128 (A): CB 17.900 17.900 18.894 -0.994 RESID 128 (A): H 7.800 7.800 7.219 0.581 RESID 129 (I): N 114.900 114.900 118.508 -3.608 RESID 129 (I): HA 3.780 3.780 3.925 -0.145 RESID 129 (I): C 176.100 176.100 178.184 -2.084 RESID 129 (I): CA 63.300 63.300 62.520 0.780 RESID 129 (I): CB 37.200 37.200 38.063 -0.863 RESID 129 (I): H 7.180 7.180 7.372 -0.192 RESID 130 (K): N 122.400 122.400 119.951 2.449 RESID 130 (K): HA 3.870 3.870 3.621 0.249 RESID 130 (K): C 178.400 178.400 177.902 0.498 RESID 130 (K): CA 61.100 61.100 59.578 1.522 RESID 130 (K): CB 31.500 31.500 31.189 0.311 RESID 130 (K): H 7.870 7.870 8.186 -0.316 RESID 131 (T): N 113.000 113.000 114.113 -1.113 RESID 131 (T): HA 3.870 3.870 4.024 -0.154 RESID 131 (T): C 176.300 176.300 175.273 1.027 RESID 131 (T): CA 65.900 65.900 64.904 0.995 RESID 131 (T): CB 68.700 68.700 68.250 0.450 RESID 131 (T): H 8.000 8.000 7.829 0.171 RESID 132 (S): N 117.300 117.300 114.750 2.550 RESID 132 (S): HA 4.100 4.100 4.217 -0.117 RESID 132 (S): C 174.900 174.900 174.583 0.317 RESID 132 (S): CA 61.900 61.900 61.088 0.812 RESID 132 (S): CB 63.300 63.300 63.465 -0.166 RESID 132 (S): H 7.290 7.290 7.562 -0.272 RESID 133 (L): N 118.100 118.100 112.994 5.106 RESID 133 (L): HA 3.700 3.700 4.681 -0.981 RESID 133 (L): C 176.600 176.600 175.276 1.324 RESID 133 (L): CA 56.300 56.300 55.095 1.205 RESID 133 (L): CB 40.400 40.400 43.739 -3.339 RESID 133 (L): H 7.330 7.330 7.528 -0.198 RESID 134 (G): N 105.600 105.600 106.633 -1.033 RESID 134 (G): C 174.800 174.800 173.982 0.818 RESID 134 (G): CA 45.300 45.300 45.070 0.230 RESID 134 (G): H 7.420 7.420 7.912 -0.492 RESID 135 (T): N 116.600 116.600 117.804 -1.204 RESID 135 (T): HA 3.870 3.870 4.061 -0.191 RESID 135 (T): C 176.000 176.000 174.806 1.194 RESID 135 (T): CA 63.900 63.900 65.123 -1.223 RESID 135 (T): CB 68.600 68.600 69.179 -0.579 RESID 135 (T): H 8.450 8.450 8.156 0.294 RESID 136 (G): N 109.300 109.300 105.374 3.926 RESID 136 (G): C 175.000 175.000 173.342 1.658 RESID 136 (G): CA 45.700 45.700 45.169 0.531 RESID 136 (G): H 8.720 8.720 8.264 0.456 RESID 137 (K): N 118.500 118.500 119.164 -0.664 RESID 137 (K): HA 4.500 4.500 4.472 0.028 RESID 137 (K): C 176.200 176.200 175.075 1.125 RESID 137 (K): CA 56.300 56.300 56.034 0.266 RESID 137 (K): CB 34.100 34.100 32.963 1.137 RESID 137 (K): H 8.110 8.110 8.266 -0.156 RESID 138 (I): N 111.400 111.400 116.335 -4.935 RESID 138 (I): HA 5.050 5.050 4.620 0.430 RESID 138 (I): C 174.700 174.700 174.738 -0.038 RESID 138 (I): CA 59.500 59.500 59.102 0.398 RESID 138 (I): CB 41.600 41.600 40.886 0.714 RESID 138 (I): H 7.270 7.270 7.176 0.094 RESID 139 (L): N 124.600 124.600 125.994 -1.394 RESID 139 (L): HA 4.690 4.690 4.696 -0.006 RESID 139 (L): C 175.600 175.600 176.012 -0.412 RESID 139 (L): CA 54.200 54.200 53.738 0.462 RESID 139 (L): CB 43.800 43.800 40.032 3.768 RESID 139 (L): H 8.450 8.450 8.447 0.003 RESID 140 (Q): N 123.500 123.500 122.491 1.009 RESID 140 (Q): HA 5.350 5.350 5.625 -0.275 RESID 140 (Q): C 174.900 174.900 175.244 -0.344 RESID 140 (Q): CA 55.800 55.800 54.210 1.590 RESID 140 (Q): CB 30.900 30.900 31.213 -0.313 RESID 140 (Q): H 8.590 8.590 8.294 0.296 RESID 141 (F): N 120.500 120.500 121.934 -1.434 RESID 141 (F): HA 4.870 4.870 4.676 0.194 RESID 141 (F): C 174.700 174.700 173.851 0.849 RESID 141 (F): CA 57.300 57.300 57.595 -0.295 RESID 141 (F): CB 42.800 42.800 43.906 -1.106 RESID 141 (F): H 9.280 9.280 8.957 0.323 RESID 142 (Q): N 123.700 123.700 125.741 -2.041 RESID 142 (Q): HA 4.880 4.880 4.661 0.219 RESID 142 (Q): C 174.900 174.900 174.914 -0.014 RESID 142 (Q): CA 55.500 55.500 55.379 0.121 RESID 142 (Q): CB 30.200 30.200 29.800 0.400 RESID 142 (Q): H 9.080 9.080 8.483 0.597 RESID 143 (V): N 120.900 120.900 121.941 -1.041 RESID 143 (V): HA 4.600 4.600 4.646 -0.046 RESID 143 (V): C 174.800 174.800 175.257 -0.457 RESID 143 (V): CA 60.900 60.900 60.936 -0.036 RESID 143 (V): CB 35.700 35.700 34.087 1.613 RESID 143 (V): H 8.560 8.560 7.942 0.618 RESID 144 (S): N 120.500 120.500 119.693 0.807 RESID 144 (S): HA 4.740 4.740 4.357 0.383 RESID 144 (S): C 173.200 173.200 174.197 -0.997 RESID 144 (S): CA 58.200 58.200 59.573 -1.373 RESID 144 (S): CB 65.600 65.600 64.064 1.536 RESID 144 (S): H 9.640 9.640 8.671 0.969 RESID 145 (D): N 118.600 118.600 121.506 -2.906 RESID 145 (D): HA 4.700 4.700 4.574 0.126 RESID 145 (D): C 175.500 175.500 176.572 -1.072 RESID 145 (D): CA 53.300 53.300 53.711 -0.411 RESID 145 (D): CB 44.100 44.100 42.521 1.579 RESID 145 (D): H 7.760 7.760 7.950 -0.190 RESID 146 (E): N 119.900 119.900 123.936 -4.036 RESID 146 (E): HA 3.780 3.780 4.150 -0.370 RESID 146 (E): C 177.800 177.800 177.258 0.542 RESID 146 (E): CA 59.700 59.700 58.224 1.476 RESID 146 (E): CB 29.800 29.800 29.546 0.254 RESID 146 (E): H 8.950 8.950 8.577 0.373 RESID 147 (S): N 116.700 116.700 114.965 1.735 RESID 147 (S): HA 4.190 4.190 4.343 -0.153 RESID 147 (S): C 176.600 176.600 175.632 0.968 RESID 147 (S): CA 61.500 61.500 60.438 1.062 RESID 147 (S): CB 60.100 60.100 62.315 -2.215 RESID 147 (S): H 8.660 8.660 7.790 0.870 RESID 148 (E): N 120.300 120.300 121.596 -1.296 RESID 148 (E): HA 4.160 4.160 4.219 -0.059 RESID 148 (E): C 176.200 176.200 176.016 0.184 RESID 148 (E): CA 57.600 57.600 56.577 1.023 RESID 148 (E): CB 30.900 30.900 29.508 1.392 RESID 148 (E): H 7.940 7.940 7.886 0.054 RESID 149 (M): N 116.000 116.000 120.559 -4.559 RESID 149 (M): HA 4.530 4.530 4.393 0.137 RESID 149 (M): C 173.000 173.000 175.690 -2.690 RESID 149 (M): CA 53.400 53.400 55.723 -2.323 RESID 149 (M): CB 32.900 32.900 31.590 1.310 RESID 149 (M): H 7.500 7.500 7.334 0.166 RESID 150 (S): N 112.400 112.400 116.274 -3.874 RESID 150 (S): HA 4.710 4.710 4.827 -0.117 RESID 150 (S): C 174.100 174.100 174.780 -0.680 RESID 150 (S): CA 56.900 56.900 56.278 0.622 RESID 150 (S): CB 65.300 65.300 65.041 0.259 RESID 150 (S): H 7.100 7.100 7.838 -0.738 RESID 151 (H): N 125.700 125.700 121.155 4.545 RESID 151 (H): HA 4.670 4.670 4.390 0.280 RESID 151 (H): C 175.900 175.900 176.459 -0.559 RESID 151 (H): CA 62.300 62.300 59.067 3.233 RESID 151 (H): CB 31.900 31.900 29.438 2.462 RESID 151 (H): H 9.510 9.510 8.833 0.677 RESID 152 (K): N 115.700 115.700 119.228 -3.528 RESID 152 (K): HA 3.690 3.690 3.772 -0.082 RESID 152 (K): C 178.700 178.700 178.870 -0.170 RESID 152 (K): CA 59.200 59.200 58.734 0.466 RESID 152 (K): CB 32.700 32.700 31.425 1.275 RESID 152 (K): H 8.380 8.380 7.757 0.623 RESID 153 (E): N 117.400 117.400 119.042 -1.642 RESID 153 (E): HA 4.070 4.070 4.128 -0.058 RESID 153 (E): C 179.100 179.100 178.209 0.891 RESID 153 (E): CA 58.500 58.500 57.882 0.618 RESID 153 (E): CB 29.300 29.300 29.583 -0.283 RESID 153 (E): H 7.360 7.360 7.389 -0.029 RESID 154 (L): N 121.200 121.200 121.387 -0.187 RESID 154 (L): HA 3.530 3.530 3.839 -0.309 RESID 154 (L): C 178.300 178.300 178.313 -0.013 RESID 154 (L): CA 57.300 57.300 57.878 -0.578 RESID 154 (L): CB 40.500 40.500 41.687 -1.187 RESID 154 (L): H 7.730 7.730 7.222 0.508 RESID 155 (L): N 118.500 118.500 113.202 5.298 RESID 155 (L): HA 3.410 3.410 3.924 -0.514 RESID 155 (L): C 179.900 179.900 178.108 1.792 RESID 155 (L): CA 57.600 57.600 57.330 0.270 RESID 155 (L): CB 41.200 41.200 41.085 0.115 RESID 155 (L): H 8.350 8.350 7.875 0.475 RESID 156 (N): N 117.900 117.900 118.507 -0.607 RESID 156 (N): HA 4.360 4.360 4.371 -0.011 RESID 156 (N): C 178.000 178.000 177.051 0.949 RESID 156 (N): CA 56.300 56.300 56.681 -0.381 RESID 156 (N): CB 38.400 38.400 38.587 -0.187 RESID 156 (N): H 7.750 7.750 7.777 -0.027 RESID 157 (K): N 119.800 119.800 119.407 0.393 RESID 157 (K): HA 4.080 4.080 3.828 0.252 RESID 157 (K): C 179.800 179.800 178.623 1.177 RESID 157 (K): CA 59.100 59.100 58.718 0.382 RESID 157 (K): CB 32.500 32.500 31.594 0.906 RESID 157 (K): H 7.770 7.770 7.853 -0.083 RESID 158 (L): N 120.900 120.900 121.307 -0.407 RESID 158 (L): HA 3.950 3.950 4.205 -0.255 RESID 158 (L): C 179.000 179.000 178.490 0.510 RESID 158 (L): CA 57.800 57.800 56.817 0.983 RESID 158 (L): CB 41.200 41.200 41.641 -0.441 RESID 158 (L): H 8.200 8.200 7.068 1.132 RESID 159 (G): N 106.500 106.500 106.630 -0.130 RESID 159 (G): C 176.300 176.300 176.025 0.275 RESID 159 (G): CA 46.900 46.900 47.349 -0.449 RESID 159 (G): H 8.290 8.290 8.197 0.092 RESID 160 (E): N 120.700 120.700 121.373 -0.673 RESID 160 (E): HA 4.070 4.070 3.934 0.136 RESID 160 (E): C 177.800 177.800 178.451 -0.651 RESID 160 (E): CA 58.300 58.300 59.136 -0.836 RESID 160 (E): CB 30.000 30.000 29.575 0.425 RESID 160 (E): H 7.850 7.850 7.987 -0.137 RESID 161 (K): N 118.100 118.100 117.652 0.448 RESID 161 (K): HA 4.070 4.070 4.174 -0.104 RESID 161 (K): C 177.600 177.600 178.084 -0.484 RESID 161 (K): CA 57.800 57.800 57.990 -0.190 RESID 161 (K): CB 33.200 33.200 32.291 0.909 RESID 161 (K): H 7.660 7.660 8.107 -0.447 RESID 162 (Y): N 115.400 115.400 116.937 -1.537 RESID 162 (Y): HA 4.750 4.750 4.554 0.196 RESID 162 (Y): C 176.000 176.000 175.637 0.363 RESID 162 (Y): CA 59.000 59.000 58.483 0.517 RESID 162 (Y): CB 39.800 39.800 38.783 1.017 RESID 162 (Y): H 8.090 8.090 7.758 0.332 RESID 163 (G): N 109.000 109.000 108.206 0.794 RESID 163 (G): C 173.500 173.500 173.731 -0.231 RESID 163 (G): CA 45.500 45.500 44.365 1.135 RESID 163 (G): H 8.090 8.090 7.170 0.920 RESID 164 (D): N 120.100 120.100 119.322 0.778 RESID 164 (D): HA 4.640 4.640 4.099 0.541 RESID 164 (D): C 175.300 175.300 174.903 0.397 RESID 164 (D): CA 54.600 54.600 55.651 -1.051 RESID 164 (D): CB 41.700 41.700 41.658 0.042 RESID 164 (D): H 8.320 8.320 7.909 0.411 N HA C CA CB H RESID 3 (S): ----- -0.701 ----- -2.843 -2.314 ----- RESID 4 (G): 1.636 ----- -1.219 -0.382 ----- 0.204 RESID 5 (V): -0.391 0.144 -0.272 -1.469 0.679 0.057 RESID 6 (M): -4.139 -0.177 -0.208 -0.249 0.646 -0.793 RESID 7 (V): 5.408 -0.358 0.528 2.161 -0.260 0.569 RESID 8 (D): 4.471 -0.124 -1.396 1.468 2.044 0.082 RESID 9 (P): ----- 0.265 ----- -1.824 ----- ----- RESID 10 (D): -2.070 0.374 0.486 -0.763 -0.236 0.828 RESID 11 (V): 2.126 -0.118 -1.319 1.244 -0.721 0.902 RESID 12 (Q): -0.290 -0.190 0.162 1.075 0.202 0.066 RESID 13 (T): -2.804 -0.068 0.978 -0.084 -0.451 0.477 RESID 14 (S): -0.495 0.280 -0.649 1.770 -0.322 0.236 RESID 15 (F): 1.827 -0.210 1.344 1.761 1.825 0.430 RESID 16 (Q): 1.968 -0.191 -0.676 0.570 -0.236 0.948 RESID 17 (K): -1.594 -0.022 -3.717 0.093 1.326 -0.121 RESID 18 (L): -3.661 -0.384 -5.014 -0.156 1.830 -0.159 RESID 19 (S): -4.888 -0.223 -2.026 -2.850 2.304 -0.515 RESID 20 (E): 2.325 0.075 -1.075 -1.014 1.019 0.384 RESID 21 (G): -1.849 ----- 1.687 1.494 ----- 0.729 RESID 22 (R): -1.232 -0.618 -0.949 1.283 0.210 0.067 RESID 23 (K): -1.073 -0.301 -0.856 -1.271 -1.729 -0.007 RESID 24 (E): 0.055 -0.331 2.052 1.967 1.117 -0.346 RESID 25 (Y): -7.345 -0.105 -0.321 -1.140 -0.006 -0.632 RESID 26 (R): -6.688 0.289 0.061 -1.009 -0.199 1.440 RESID 27 (Y): -7.162 0.293 -1.313 -0.575 1.215 -0.847 RESID 28 (I): -3.294 0.480 0.173 0.934 0.330 0.381 RESID 29 (I): 4.566 -0.661 0.485 1.239 1.381 1.387 RESID 30 (F): -1.133 0.083 -1.055 -1.026 -0.012 0.153 RESID 31 (K): -0.438 0.252 -1.885 -0.394 2.112 -0.207 RESID 32 (I): -0.352 0.403 0.631 -0.217 1.266 0.408 RESID 33 (D): 4.249 -0.039 -0.900 0.903 0.173 0.707 RESID 34 (E): 0.670 -0.598 -2.506 0.444 -2.495 0.311 RESID 35 (N): -3.880 -0.237 -0.923 -1.070 -0.907 -0.493 RESID 36 (K): -0.473 0.792 -0.612 -0.040 0.840 -0.024 RESID 37 (V): 1.358 0.235 0.410 -0.120 1.791 -0.034 RESID 38 (I): -2.673 -0.388 0.726 0.574 0.172 1.096 RESID 39 (V): -5.366 -0.692 0.207 2.386 -0.713 0.847 RESID 40 (E): 3.479 -0.575 1.744 3.618 -0.841 0.793 RESID 41 (A): -5.122 0.268 -3.099 1.204 2.839 -0.701 RESID 42 (A): -0.499 -0.231 -0.900 1.306 -2.467 -0.268 RESID 43 (V): 6.960 0.029 0.562 1.169 1.414 -0.282 RESID 44 (T): 3.886 0.358 -1.284 -0.374 0.840 0.758 RESID 45 (Q): 0.977 -0.181 1.757 1.145 -1.075 -0.234 RESID 46 (D): -3.174 0.144 1.246 -0.300 1.111 0.247 RESID 47 (Q): 1.324 -0.070 0.796 0.166 1.015 -0.150 RESID 48 (L): -0.511 -0.172 0.446 1.392 0.971 -0.324 RESID 49 (G): -2.454 ----- 1.086 1.148 ----- -0.388 RESID 50 (I): -6.100 -0.020 0.908 -0.291 0.912 0.031 RESID 51 (T): -4.655 0.401 -0.694 -4.449 0.825 -0.289 RESID 52 (G): 3.871 ----- 0.120 -0.704 ----- 0.210 RESID 53 (D): -0.995 0.395 2.891 -0.767 2.793 0.107 RESID 54 (D): 3.196 0.108 0.811 1.536 -0.215 0.487 RESID 55 (Y): -3.593 0.164 1.802 2.745 0.398 0.392 RESID 56 (D): -0.281 0.280 0.594 0.461 0.452 0.330 RESID 57 (D): -1.805 0.313 0.694 -2.981 -0.899 0.378 RESID 58 (S): 3.328 0.107 -0.374 1.923 -1.327 0.298 RESID 59 (S): -12.024 0.572 -2.420 -0.592 4.227 1.054 RESID 60 (K): 1.096 -0.327 -1.337 2.364 0.581 -0.982 RESID 61 (A): -0.063 -0.003 2.682 0.631 0.169 0.339 RESID 62 (A): -0.380 0.324 -0.254 1.348 1.624 1.431 RESID 63 (F): 3.341 -0.820 -0.532 2.131 1.277 2.077 RESID 64 (D): -0.442 -0.036 1.497 -0.102 -0.967 0.456 RESID 65 (K): 0.168 -0.143 0.389 1.302 0.890 -0.254 RESID 66 (F): 2.873 -0.079 -2.182 -0.081 -0.048 0.314 RESID 67 (V): 2.515 -1.272 0.601 2.618 -0.480 0.643 RESID 68 (E): -1.419 -0.274 0.237 0.487 0.106 -0.111 RESID 69 (D): 1.946 -0.104 -0.664 -0.448 0.689 -0.539 RESID 70 (V): -1.952 -0.554 1.945 1.313 1.031 0.684 RESID 71 (K): 1.618 -0.557 -0.842 2.676 1.036 1.136 RESID 72 (S): -2.292 0.014 1.538 0.601 0.229 -0.394 RESID 73 (R): -1.373 0.104 0.418 -0.776 -0.260 0.883 RESID 74 (T): -5.536 -0.344 -0.131 -1.448 1.245 -0.129 RESID 75 (D): -1.508 -0.188 -0.384 -1.381 -3.100 0.171 RESID 76 (N): -0.836 -0.712 -1.754 -0.723 -2.751 0.310 RESID 77 (L): -0.697 -1.090 0.179 1.690 -5.223 0.331 RESID 78 (T): -11.630 -0.256 -1.948 -0.865 1.567 -0.084 RESID 79 (D): -5.750 -0.216 -2.224 -0.263 0.564 -0.232 RESID 80 (C): -0.762 -0.527 -0.054 -1.048 0.462 0.255 RESID 81 (R): -6.834 -0.382 0.869 0.009 5.141 0.043 RESID 82 (Y): -6.972 0.375 0.605 -0.144 0.833 -1.050 RESID 83 (A): -3.910 0.312 0.412 1.810 2.457 0.576 RESID 84 (V): -12.503 0.998 1.906 -2.701 1.950 1.102 RESID 85 (F): 0.704 -0.298 3.553 0.068 2.436 0.940 RESID 86 (D): 6.431 -0.142 -3.524 0.914 0.030 -1.145 RESID 87 (F): 10.471 -0.710 -1.193 2.644 2.968 1.435 RESID 88 (K): -1.211 0.977 0.886 -0.718 1.169 -0.699 RESID 89 (F): -3.765 0.516 -1.468 1.720 -0.575 1.351 RESID 90 (T): -0.279 0.744 0.280 -0.319 1.289 -0.023 RESID 91 (C): -2.297 0.300 -1.504 -0.838 -0.646 0.323 RESID 92 (S): 2.008 -0.281 0.097 -0.309 1.123 0.081 RESID 93 (R): -4.883 0.395 1.390 -1.102 3.670 -0.261 RESID 94 (V): -1.555 -0.469 1.355 2.110 -1.174 0.813 RESID 95 (G): -3.317 ----- 0.207 0.371 ----- 0.163 RESID 96 (A): -3.571 0.008 -0.584 0.427 0.438 0.238 RESID 97 (G): -3.494 ----- 0.132 0.423 ----- -0.467 RESID 98 (T): -1.951 -0.114 0.772 0.791 -0.869 0.553 RESID 99 (S): -1.190 -0.145 -0.086 0.651 -1.404 0.651 RESID 100 (K): 2.648 0.240 -0.114 0.140 0.501 -0.040 RESID 101 (M): -0.971 -0.119 -0.891 -0.006 -1.167 0.941 RESID 102 (D): -2.838 0.563 -0.133 -0.551 0.922 -0.409 RESID 103 (K): 0.360 0.071 -0.959 -0.276 1.126 1.208 RESID 104 (I): -1.886 -0.524 0.530 0.212 -0.608 0.027 RESID 105 (I): -5.914 0.498 0.574 1.178 -0.132 -0.479 RESID 106 (F): 3.277 0.344 -0.206 0.091 -0.425 1.157 RESID 107 (L): 2.515 0.114 -0.319 0.105 -0.712 1.649 RESID 108 (Q): 3.908 -0.146 -1.453 0.376 0.779 0.464 RESID 109 (I): 1.055 -0.220 -1.208 2.581 1.066 -0.289 RESID 110 (C): 0.416 0.496 -1.324 -0.522 -0.089 0.268 RESID 111 (P): ----- -0.102 ----- -2.816 ----- ----- RESID 112 (D): 1.289 -0.202 -0.399 1.566 0.544 -0.254 RESID 113 (G): -4.874 ----- 1.603 0.654 ----- 0.242 RESID 114 (A): -1.881 -0.306 0.359 -0.510 -0.783 -0.435 RESID 115 (S): -0.765 0.091 -0.349 -0.848 0.624 -0.090 RESID 116 (I): -2.736 0.914 0.715 -2.612 -0.239 0.103 RESID 117 (K): 1.892 0.025 0.862 0.726 1.636 -0.298 RESID 118 (K): 0.012 0.389 0.638 0.348 0.763 0.011 RESID 119 (K): -1.246 0.147 0.649 2.517 0.539 0.855 RESID 120 (M): -1.240 0.161 1.089 -0.448 -0.056 0.907 RESID 121 (V): 1.233 0.266 0.432 -0.370 1.234 0.477 RESID 122 (Y): 1.907 -0.011 2.338 1.006 1.462 0.283 RESID 123 (A): 1.965 0.362 1.224 0.406 -0.042 0.044 RESID 124 (S): 0.045 0.064 -0.189 0.602 0.734 0.282 RESID 125 (S): -2.904 0.058 -2.485 -1.934 0.066 -0.244 RESID 126 (A): -1.506 -0.285 -0.172 0.393 0.759 -1.196 RESID 127 (A): -0.875 -0.006 1.139 0.682 -0.713 0.574 RESID 128 (A): 0.565 -0.162 2.245 1.194 -0.994 0.581 RESID 129 (I): -3.608 -0.145 -2.084 0.780 -0.863 -0.192 RESID 130 (K): 2.449 0.249 0.498 1.522 0.311 -0.316 RESID 131 (T): -1.113 -0.154 1.027 0.995 0.450 0.171 RESID 132 (S): 2.550 -0.117 0.317 0.812 -0.166 -0.272 RESID 133 (L): 5.106 -0.981 1.324 1.205 -3.339 -0.198 RESID 134 (G): -1.033 ----- 0.818 0.230 ----- -0.492 RESID 135 (T): -1.204 -0.191 1.194 -1.223 -0.579 0.294 RESID 136 (G): 3.926 ----- 1.658 0.531 ----- 0.456 RESID 137 (K): -0.664 0.028 1.125 0.266 1.137 -0.156 RESID 138 (I): -4.935 0.430 -0.038 0.398 0.714 0.094 RESID 139 (L): -1.394 -0.006 -0.412 0.462 3.768 0.003 RESID 140 (Q): 1.009 -0.275 -0.344 1.590 -0.313 0.296 RESID 141 (F): -1.434 0.194 0.849 -0.295 -1.106 0.323 RESID 142 (Q): -2.041 0.219 -0.014 0.121 0.400 0.597 RESID 143 (V): -1.041 -0.046 -0.457 -0.036 1.613 0.618 RESID 144 (S): 0.807 0.383 -0.997 -1.373 1.536 0.969 RESID 145 (D): -2.906 0.126 -1.072 -0.411 1.579 -0.190 RESID 146 (E): -4.036 -0.370 0.542 1.476 0.254 0.373 RESID 147 (S): 1.735 -0.153 0.968 1.062 -2.215 0.870 RESID 148 (E): -1.296 -0.059 0.184 1.023 1.392 0.054 RESID 149 (M): -4.559 0.137 -2.690 -2.323 1.310 0.166 RESID 150 (S): -3.874 -0.117 -0.680 0.622 0.259 -0.738 RESID 151 (H): 4.545 0.280 -0.559 3.233 2.462 0.677 RESID 152 (K): -3.528 -0.082 -0.170 0.466 1.275 0.623 RESID 153 (E): -1.642 -0.058 0.891 0.618 -0.283 -0.029 RESID 154 (L): -0.187 -0.309 -0.013 -0.578 -1.187 0.508 RESID 155 (L): 5.298 -0.514 1.792 0.270 0.115 0.475 RESID 156 (N): -0.607 -0.011 0.949 -0.381 -0.187 -0.027 RESID 157 (K): 0.393 0.252 1.177 0.382 0.906 -0.083 RESID 158 (L): -0.407 -0.255 0.510 0.983 -0.441 1.132 RESID 159 (G): -0.130 ----- 0.275 -0.449 ----- 0.092 RESID 160 (E): -0.673 0.136 -0.651 -0.836 0.425 -0.137 RESID 161 (K): 0.448 -0.104 -0.484 -0.190 0.909 -0.447 RESID 162 (Y): -1.537 0.196 0.363 0.517 1.017 0.332 RESID 163 (G): 0.794 ----- -0.231 1.135 ----- 0.920 RESID 164 (D): 0.778 0.541 0.397 -1.051 0.042 0.411 DATA CS_STAT_INFO N RMS: 3.484 ppm Count: 160 Average Difference: 0.811 +/- 3.399 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 174 Average Difference: 0.031 +/- 0.380 ppm DATA CS_STAT_INFO C RMS: 1.295 ppm Count: 159 Average Difference: 0.005 +/- 1.299 ppm DATA CS_STAT_INFO CA RMS: 1.331 ppm Count: 163 Average Difference: -0.271 +/- 1.307 ppm DATA CS_STAT_INFO CB RMS: 1.462 ppm Count: 150 Average Difference: -0.407 +/- 1.408 ppm DATA CS_STAT_INFO HN RMS: 0.614 ppm Count: 160 Average Difference: -0.218 +/- 0.576 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.100 115.100 118.036 -2.936 RESID 2 (S): HA 4.820 4.820 4.526 0.294 RESID 2 (S): CA 62.300 62.300 60.062 2.238 RESID 2 (S): CB 67.300 67.300 64.335 2.965 RESID 2 (S): H 8.350 8.350 8.807 -0.457 RESID 3 (S): HA 3.860 3.860 4.752 -0.892 RESID 3 (S): CA 55.800 55.800 58.038 -2.238 RESID 3 (S): CB 61.300 61.300 64.448 -3.147 RESID 4 (G): N 110.700 110.700 109.211 1.489 RESID 4 (G): C 173.400 173.400 174.190 -0.790 RESID 4 (G): CA 45.100 45.100 45.418 -0.318 RESID 4 (G): H 8.320 8.320 8.171 0.149 RESID 5 (V): N 119.400 119.400 119.801 -0.401 RESID 5 (V): HA 4.200 4.200 4.157 0.043 RESID 5 (V): C 175.300 175.300 175.663 -0.363 RESID 5 (V): CA 61.700 61.700 63.216 -1.516 RESID 5 (V): CB 33.100 33.100 32.443 0.657 RESID 5 (V): H 7.810 7.810 7.596 0.214 RESID 6 (M): N 124.000 124.000 129.007 -5.007 RESID 6 (M): HA 4.650 4.650 4.771 -0.121 RESID 6 (M): C 174.800 174.800 174.847 -0.047 RESID 6 (M): CA 54.200 54.200 54.263 -0.063 RESID 6 (M): CB 36.000 36.000 36.182 -0.182 RESID 6 (M): H 8.180 8.180 8.990 -0.810 RESID 7 (V): N 122.400 122.400 121.060 1.340 RESID 7 (V): HA 4.090 4.090 4.175 -0.085 RESID 7 (V): C 175.500 175.500 175.195 0.305 RESID 7 (V): CA 62.300 62.300 61.265 1.035 RESID 7 (V): CB 32.500 32.500 32.107 0.393 RESID 7 (V): H 8.790 8.790 8.319 0.471 RESID 8 (D): N 131.400 131.400 129.558 1.842 RESID 8 (D): HA 4.710 4.710 4.800 -0.090 RESID 8 (D): C 175.800 175.800 177.156 -1.356 RESID 8 (D): CA 53.900 53.900 52.547 1.353 RESID 8 (D): CB 44.800 44.800 42.952 1.848 RESID 8 (D): H 8.800 8.800 8.288 0.512 RESID 9 (P): HA 4.480 4.480 4.155 0.325 RESID 9 (P): CA 63.000 63.000 65.126 -2.126 RESID 10 (D): N 116.700 116.700 118.509 -1.809 RESID 10 (D): HA 4.780 4.780 4.462 0.318 RESID 10 (D): C 179.100 179.100 178.613 0.487 RESID 10 (D): CA 56.200 56.200 57.351 -1.151 RESID 10 (D): CB 40.700 40.700 40.851 -0.151 RESID 10 (D): H 9.060 9.060 8.601 0.459 RESID 11 (V): N 122.600 122.600 119.703 2.897 RESID 11 (V): HA 3.630 3.630 4.066 -0.436 RESID 11 (V): C 176.900 176.900 178.609 -1.709 RESID 11 (V): CA 67.400 67.400 67.056 0.344 RESID 11 (V): CB 31.100 31.100 31.775 -0.675 RESID 11 (V): H 8.510 8.510 8.014 0.496 RESID 12 (Q): N 117.400 117.400 118.105 -0.705 RESID 12 (Q): HA 4.030 4.030 4.151 -0.121 RESID 12 (Q): C 178.800 178.800 178.769 0.031 RESID 12 (Q): CA 59.800 59.800 59.043 0.757 RESID 12 (Q): CB 29.000 29.000 28.481 0.519 RESID 12 (Q): H 7.740 7.740 7.915 -0.175 RESID 13 (T): N 113.600 113.600 115.804 -2.204 RESID 13 (T): HA 4.020 4.020 4.064 -0.044 RESID 13 (T): C 177.600 177.600 176.852 0.748 RESID 13 (T): CA 66.100 66.100 66.776 -0.676 RESID 13 (T): CB 68.400 68.400 68.518 -0.118 RESID 13 (T): H 7.910 7.910 8.098 -0.188 RESID 14 (S): N 118.100 118.100 117.050 1.050 RESID 14 (S): HA 4.330 4.330 4.387 -0.057 RESID 14 (S): C 175.900 175.900 176.118 -0.218 RESID 14 (S): CA 63.400 63.400 61.539 1.861 RESID 14 (S): CB 62.300 62.300 62.512 -0.212 RESID 14 (S): H 8.630 8.630 8.350 0.280 RESID 15 (F): N 122.400 122.400 121.313 1.087 RESID 15 (F): HA 4.260 4.260 4.501 -0.241 RESID 15 (F): C 178.900 178.900 177.430 1.470 RESID 15 (F): CA 62.200 62.200 60.985 1.215 RESID 15 (F): CB 40.000 40.000 38.884 1.116 RESID 15 (F): H 8.280 8.280 7.704 0.576 RESID 16 (Q): N 121.400 121.400 119.115 2.285 RESID 16 (Q): HA 3.970 3.970 4.116 -0.146 RESID 16 (Q): C 177.600 177.600 178.120 -0.520 RESID 16 (Q): CA 59.400 59.400 59.232 0.168 RESID 16 (Q): CB 28.100 28.100 28.530 -0.430 RESID 16 (Q): H 8.600 8.600 7.811 0.789 RESID 17 (K): N 117.000 117.000 117.744 -0.744 RESID 17 (K): HA 4.180 4.180 4.282 -0.102 RESID 17 (K): C 175.200 175.200 178.445 -3.245 RESID 17 (K): CA 58.800 58.800 58.733 0.067 RESID 17 (K): CB 33.300 33.300 32.237 1.063 RESID 17 (K): H 7.440 7.440 7.588 -0.148 RESID 18 (L): N 118.900 118.900 123.037 -4.137 RESID 18 (L): HA 4.440 4.440 4.541 -0.101 RESID 18 (L): C 173.600 173.600 178.429 -4.829 RESID 18 (L): CA 57.200 57.200 57.055 0.145 RESID 18 (L): CB 44.200 44.200 42.053 2.147 RESID 18 (L): H 7.510 7.510 7.557 -0.047 RESID 19 (S): N 110.200 110.200 114.415 -4.215 RESID 19 (S): HA 3.980 3.980 4.131 -0.151 RESID 19 (S): C 174.400 174.400 176.654 -2.254 RESID 19 (S): CA 59.500 59.500 61.806 -2.307 RESID 19 (S): CB 65.200 65.200 63.185 2.015 RESID 19 (S): H 7.860 7.860 8.299 -0.439 RESID 20 (E): N 120.500 120.500 118.703 1.797 RESID 20 (E): HA 4.530 4.530 4.414 0.116 RESID 20 (E): C 176.100 176.100 177.110 -1.010 RESID 20 (E): CA 55.400 55.400 56.374 -0.974 RESID 20 (E): CB 31.700 31.700 30.383 1.317 RESID 20 (E): H 7.990 7.990 7.795 0.195 RESID 21 (G): N 107.000 107.000 108.481 -1.481 RESID 21 (G): C 175.400 175.400 173.726 1.674 RESID 21 (G): CA 46.800 46.800 44.859 1.941 RESID 21 (G): H 8.480 8.480 7.644 0.836 RESID 22 (R): N 124.100 124.100 123.671 0.429 RESID 22 (R): HA 4.130 4.130 4.562 -0.432 RESID 22 (R): C 175.900 175.900 176.518 -0.618 RESID 22 (R): CA 56.900 56.900 55.700 1.200 RESID 22 (R): CB 29.900 29.900 30.375 -0.475 RESID 22 (R): H 8.680 8.680 8.712 -0.032 RESID 23 (K): N 117.800 117.800 117.805 -0.005 RESID 23 (K): HA 3.950 3.950 4.231 -0.281 RESID 23 (K): C 176.200 176.200 177.798 -1.598 RESID 23 (K): CA 57.200 57.200 58.603 -1.403 RESID 23 (K): CB 29.900 29.900 32.243 -2.343 RESID 23 (K): H 8.130 8.130 8.189 -0.059 RESID 24 (E): N 117.900 117.900 118.691 -0.791 RESID 24 (E): HA 3.910 3.910 4.198 -0.288 RESID 24 (E): C 177.500 177.500 175.888 1.612 RESID 24 (E): CA 58.500 58.500 56.531 1.969 RESID 24 (E): CB 30.900 30.900 29.601 1.300 RESID 24 (E): H 8.170 8.170 8.557 -0.387 RESID 25 (Y): N 113.100 113.100 121.073 -7.973 RESID 25 (Y): HA 4.530 4.530 4.647 -0.117 RESID 25 (Y): C 173.600 173.600 175.162 -1.562 RESID 25 (Y): CA 55.300 55.300 56.602 -1.302 RESID 25 (Y): CB 40.200 40.200 39.720 0.480 RESID 25 (Y): H 6.950 6.950 7.800 -0.850 RESID 26 (R): N 120.500 120.500 128.441 -7.941 RESID 26 (R): HA 4.660 4.660 4.325 0.335 RESID 26 (R): C 174.600 174.600 175.346 -0.746 RESID 26 (R): CA 54.000 54.000 57.191 -3.191 RESID 26 (R): CB 31.500 31.500 30.852 0.648 RESID 26 (R): H 9.450 9.450 8.482 0.968 RESID 27 (Y): N 109.700 109.700 114.393 -4.693 RESID 27 (Y): HA 4.930 4.930 5.123 -0.193 RESID 27 (Y): C 172.700 172.700 173.705 -1.005 RESID 27 (Y): CA 56.200 56.200 56.571 -0.371 RESID 27 (Y): CB 40.800 40.800 40.237 0.563 RESID 27 (Y): H 7.450 7.450 7.285 0.165 RESID 28 (I): N 117.400 117.400 121.534 -4.134 RESID 28 (I): HA 4.780 4.780 4.689 0.091 RESID 28 (I): C 174.400 174.400 173.954 0.446 RESID 28 (I): CA 60.200 60.200 59.450 0.750 RESID 28 (I): CB 43.300 43.300 43.067 0.233 RESID 28 (I): H 8.750 8.750 8.250 0.500 RESID 29 (I): N 125.100 125.100 121.412 3.688 RESID 29 (I): HA 4.670 4.670 5.499 -0.829 RESID 29 (I): C 174.600 174.600 173.715 0.885 RESID 29 (I): CA 60.800 60.800 59.095 1.705 RESID 29 (I): CB 40.500 40.500 41.410 -0.910 RESID 29 (I): H 9.180 9.180 8.944 0.236 RESID 30 (F): N 126.100 126.100 123.092 3.008 RESID 30 (F): HA 5.760 5.760 5.940 -0.180 RESID 30 (F): C 174.100 174.100 174.967 -0.867 RESID 30 (F): CA 55.900 55.900 56.368 -0.468 RESID 30 (F): CB 42.300 42.300 43.532 -1.232 RESID 30 (F): H 9.650 9.650 9.393 0.257 RESID 31 (K): N 118.900 118.900 118.582 0.318 RESID 31 (K): HA 5.320 5.320 5.005 0.315 RESID 31 (K): C 173.000 173.000 174.724 -1.724 RESID 31 (K): CA 53.800 53.800 55.099 -1.299 RESID 31 (K): CB 38.100 38.100 36.878 1.222 RESID 31 (K): H 8.990 8.990 8.464 0.526 RESID 32 (I): N 120.500 120.500 120.827 -0.327 RESID 32 (I): HA 4.780 4.780 4.323 0.457 RESID 32 (I): C 175.200 175.200 175.079 0.121 RESID 32 (I): CA 60.700 60.700 60.529 0.172 RESID 32 (I): CB 41.300 41.300 38.784 2.516 RESID 32 (I): H 8.420 8.420 8.370 0.050 RESID 33 (D): N 130.100 130.100 127.574 2.526 RESID 33 (D): HA 4.880 4.880 4.840 0.040 RESID 33 (D): C 175.300 175.300 176.568 -1.268 RESID 33 (D): CA 53.500 53.500 53.005 0.495 RESID 33 (D): CB 44.500 44.500 43.702 0.798 RESID 33 (D): H 9.270 9.270 8.282 0.988 RESID 34 (E): N 123.600 123.600 123.466 0.134 RESID 34 (E): HA 3.730 3.730 4.384 -0.654 RESID 34 (E): C 175.000 175.000 177.681 -2.681 RESID 34 (E): CA 58.200 58.200 57.960 0.240 RESID 34 (E): CB 27.500 27.500 30.171 -2.671 RESID 34 (E): H 9.040 9.040 8.916 0.124 RESID 35 (N): N 114.200 114.200 116.576 -2.376 RESID 35 (N): HA 4.380 4.380 4.706 -0.326 RESID 35 (N): C 173.500 173.500 174.833 -1.333 RESID 35 (N): CA 53.700 53.700 54.790 -1.090 RESID 35 (N): CB 38.500 38.500 39.630 -1.130 RESID 35 (N): H 8.570 8.570 8.942 -0.372 RESID 36 (K): N 118.400 118.400 119.892 -1.492 RESID 36 (K): HA 5.340 5.340 4.574 0.766 RESID 36 (K): C 174.900 174.900 175.764 -0.864 RESID 36 (K): CA 54.500 54.500 54.831 -0.331 RESID 36 (K): CB 36.100 36.100 33.948 2.152 RESID 36 (K): H 7.750 7.750 7.663 0.087 RESID 37 (V): N 122.900 122.900 122.880 0.020 RESID 37 (V): HA 4.550 4.550 4.390 0.160 RESID 37 (V): C 174.600 174.600 174.186 0.414 RESID 37 (V): CA 62.000 62.000 61.531 0.469 RESID 37 (V): CB 32.300 32.300 29.581 2.719 RESID 37 (V): H 8.790 8.790 8.888 -0.098 RESID 38 (I): N 119.600 119.600 123.611 -4.011 RESID 38 (I): HA 4.880 4.880 5.160 -0.280 RESID 38 (I): C 176.200 176.200 175.741 0.459 RESID 38 (I): CA 59.300 59.300 59.310 -0.010 RESID 38 (I): CB 42.800 42.800 42.567 0.233 RESID 38 (I): H 9.230 9.230 8.154 1.076 RESID 39 (V): N 121.300 121.300 126.194 -4.894 RESID 39 (V): HA 3.850 3.850 4.506 -0.656 RESID 39 (V): C 175.300 175.300 175.988 -0.688 RESID 39 (V): CA 63.900 63.900 62.542 1.358 RESID 39 (V): CB 32.100 32.100 31.342 0.758 RESID 39 (V): H 9.070 9.070 8.388 0.682 RESID 40 (E): N 131.200 131.200 127.254 3.946 RESID 40 (E): HA 4.270 4.270 4.755 -0.485 RESID 40 (E): C 176.000 176.000 174.772 1.228 RESID 40 (E): CA 57.200 57.200 54.302 2.898 RESID 40 (E): CB 32.300 32.300 32.261 0.039 RESID 40 (E): H 9.230 9.230 8.033 1.197 RESID 41 (A): N 118.100 118.100 124.315 -6.215 RESID 41 (A): HA 4.440 4.440 4.200 0.240 RESID 41 (A): C 173.300 173.300 176.173 -2.873 RESID 41 (A): CA 52.000 52.000 50.812 1.188 RESID 41 (A): CB 21.800 21.800 19.476 2.324 RESID 41 (A): H 7.670 7.670 8.431 -0.761 RESID 42 (A): N 127.600 127.600 127.541 0.059 RESID 42 (A): HA 4.520 4.520 4.812 -0.292 RESID 42 (A): C 174.900 174.900 175.410 -0.510 RESID 42 (A): CA 51.700 51.700 50.573 1.127 RESID 42 (A): CB 19.100 19.100 22.788 -3.688 RESID 42 (A): H 8.480 8.480 8.873 -0.393 RESID 43 (V): N 124.900 124.900 116.694 8.206 RESID 43 (V): HA 4.350 4.350 4.331 0.019 RESID 43 (V): C 176.100 176.100 175.663 0.437 RESID 43 (V): CA 62.100 62.100 61.101 0.999 RESID 43 (V): CB 34.300 34.300 32.661 1.639 RESID 43 (V): H 7.820 7.820 8.239 -0.419 RESID 44 (T): N 119.400 119.400 118.320 1.080 RESID 44 (T): HA 4.800 4.800 4.400 0.400 RESID 44 (T): C 174.300 174.300 175.941 -1.641 RESID 44 (T): CA 60.300 60.300 62.335 -2.035 RESID 44 (T): CB 71.200 71.200 69.819 1.381 RESID 44 (T): H 8.670 8.670 8.260 0.410 RESID 45 (Q): N 119.800 119.800 121.901 -2.101 RESID 45 (Q): HA 4.010 4.010 4.066 -0.056 RESID 45 (Q): C 179.600 179.600 177.117 2.483 RESID 45 (Q): CA 59.000 59.000 58.892 0.108 RESID 45 (Q): CB 27.600 27.600 28.096 -0.496 RESID 45 (Q): H 8.660 8.660 9.076 -0.416 RESID 46 (D): N 117.300 117.300 118.420 -1.120 RESID 46 (D): HA 4.390 4.390 4.367 0.023 RESID 46 (D): C 178.900 178.900 177.063 1.837 RESID 46 (D): CA 57.100 57.100 56.302 0.798 RESID 46 (D): CB 40.800 40.800 39.503 1.297 RESID 46 (D): H 8.430 8.430 8.654 -0.224 RESID 47 (Q): N 118.900 118.900 117.708 1.192 RESID 47 (Q): HA 4.030 4.030 4.474 -0.444 RESID 47 (Q): C 178.000 178.000 177.772 0.228 RESID 47 (Q): CA 57.800 57.800 58.206 -0.407 RESID 47 (Q): CB 29.100 29.100 28.478 0.622 RESID 47 (Q): H 7.830 7.830 7.807 0.023 RESID 48 (L): N 118.100 118.100 116.661 1.439 RESID 48 (L): HA 4.180 4.180 4.575 -0.395 RESID 48 (L): C 177.600 177.600 178.004 -0.404 RESID 48 (L): CA 56.300 56.300 56.224 0.076 RESID 48 (L): CB 43.100 43.100 41.233 1.867 RESID 48 (L): H 7.560 7.560 7.497 0.063 RESID 49 (G): N 105.600 105.600 107.782 -2.182 RESID 49 (G): C 174.700 174.700 174.414 0.286 RESID 49 (G): CA 47.000 47.000 45.652 1.348 RESID 49 (G): H 7.570 7.570 7.969 -0.399 RESID 50 (I): N 117.700 117.700 122.763 -5.063 RESID 50 (I): HA 4.340 4.340 4.426 -0.086 RESID 50 (I): C 176.500 176.500 174.167 2.333 RESID 50 (I): CA 59.900 59.900 60.353 -0.453 RESID 50 (I): CB 38.900 38.900 39.820 -0.920 RESID 50 (I): H 7.940 7.940 8.230 -0.290 RESID 51 (T): N 117.500 117.500 124.205 -6.705 RESID 51 (T): HA 4.420 4.420 4.468 -0.048 RESID 51 (T): C 174.900 174.900 175.266 -0.366 RESID 51 (T): CA 61.700 61.700 62.894 -1.194 RESID 51 (T): CB 69.900 69.900 68.878 1.022 RESID 51 (T): H 8.480 8.480 8.578 -0.098 RESID 52 (G): N 111.200 111.200 116.918 -5.718 RESID 52 (G): C 172.700 172.700 172.382 0.318 RESID 52 (G): CA 44.600 44.600 44.717 -0.117 RESID 52 (G): H 8.080 8.080 8.229 -0.149 RESID 53 (D): N 120.800 120.800 119.965 0.835 RESID 53 (D): HA 4.660 4.660 4.813 -0.153 RESID 53 (D): C 177.800 177.800 174.949 2.851 RESID 53 (D): CA 53.900 53.900 52.620 1.280 RESID 53 (D): CB 42.700 42.700 43.325 -0.625 RESID 53 (D): H 8.490 8.490 8.176 0.314 RESID 54 (D): N 124.100 124.100 119.328 4.772 RESID 54 (D): HA 4.630 4.630 4.498 0.132 RESID 54 (D): C 177.100 177.100 177.047 0.053 RESID 54 (D): CA 56.600 56.600 54.491 2.109 RESID 54 (D): CB 42.800 42.800 41.648 1.151 RESID 54 (D): H 8.500 8.500 8.473 0.027 RESID 55 (Y): N 114.900 114.900 118.690 -3.790 RESID 55 (Y): HA 4.560 4.560 4.279 0.281 RESID 55 (Y): C 178.900 178.900 177.058 1.842 RESID 55 (Y): CA 62.400 62.400 59.824 2.576 RESID 55 (Y): CB 37.300 37.300 37.778 -0.478 RESID 55 (Y): H 8.350 8.350 7.946 0.404 RESID 56 (D): N 119.600 119.600 118.112 1.488 RESID 56 (D): HA 4.560 4.560 4.256 0.304 RESID 56 (D): C 177.300 177.300 176.291 1.009 RESID 56 (D): CA 57.200 57.200 56.063 1.137 RESID 56 (D): CB 40.600 40.600 40.876 -0.276 RESID 56 (D): H 8.320 8.320 7.197 1.123 RESID 57 (D): N 116.600 116.600 117.526 -0.926 RESID 57 (D): HA 4.940 4.940 4.577 0.363 RESID 57 (D): C 178.100 178.100 177.154 0.946 RESID 57 (D): CA 52.400 52.400 55.173 -2.773 RESID 57 (D): CB 41.100 41.100 42.518 -1.418 RESID 57 (D): H 7.740 7.740 7.629 0.111 RESID 58 (S): N 117.600 117.600 112.828 4.772 RESID 58 (S): HA 4.800 4.800 4.586 0.214 RESID 58 (S): C 174.600 174.600 175.651 -1.051 RESID 58 (S): CA 60.200 60.200 58.503 1.697 RESID 58 (S): CB 63.000 63.000 64.982 -1.982 RESID 58 (S): H 8.130 8.130 7.957 0.173 RESID 59 (S): N 105.400 105.400 115.714 -10.314 RESID 59 (S): HA 4.580 4.580 4.030 0.550 RESID 59 (S): C 173.200 173.200 175.261 -2.061 RESID 59 (S): CA 60.500 60.500 62.206 -1.706 RESID 59 (S): CB 66.100 66.100 61.407 4.693 RESID 59 (S): H 9.010 9.010 8.877 0.133 RESID 60 (K): N 123.100 123.100 123.574 -0.474 RESID 60 (K): HA 4.080 4.080 4.274 -0.194 RESID 60 (K): C 176.500 176.500 178.124 -1.624 RESID 60 (K): CA 61.000 61.000 59.070 1.930 RESID 60 (K): CB 32.800 32.800 32.507 0.293 RESID 60 (K): H 7.450 7.450 8.272 -0.822 RESID 61 (A): N 120.700 120.700 119.599 1.101 RESID 61 (A): HA 4.130 4.130 4.175 -0.045 RESID 61 (A): C 181.800 181.800 179.403 2.397 RESID 61 (A): CA 55.500 55.500 54.489 1.011 RESID 61 (A): CB 17.900 17.900 18.142 -0.242 RESID 61 (A): H 8.800 8.800 7.936 0.864 RESID 62 (A): N 119.900 119.900 119.815 0.085 RESID 62 (A): HA 4.040 4.040 3.791 0.249 RESID 62 (A): C 178.600 178.600 178.249 0.351 RESID 62 (A): CA 55.400 55.400 53.803 1.597 RESID 62 (A): CB 19.700 19.700 18.453 1.247 RESID 62 (A): H 8.760 8.760 7.616 1.144 RESID 63 (F): N 120.400 120.400 117.327 3.073 RESID 63 (F): HA 3.660 3.660 4.122 -0.462 RESID 63 (F): C 177.300 177.300 178.063 -0.763 RESID 63 (F): CA 62.200 62.200 61.358 0.843 RESID 63 (F): CB 39.600 39.600 38.956 0.644 RESID 63 (F): H 9.380 9.380 7.436 1.944 RESID 64 (D): N 119.700 119.700 117.931 1.769 RESID 64 (D): HA 4.410 4.410 4.619 -0.209 RESID 64 (D): C 180.200 180.200 178.003 2.197 RESID 64 (D): CA 57.700 57.700 57.233 0.467 RESID 64 (D): CB 39.600 39.600 40.675 -1.075 RESID 64 (D): H 9.180 9.180 7.858 1.322 RESID 65 (K): N 119.800 119.800 120.085 -0.285 RESID 65 (K): HA 4.080 4.080 4.040 0.040 RESID 65 (K): C 179.100 179.100 177.808 1.292 RESID 65 (K): CA 59.600 59.600 58.563 1.037 RESID 65 (K): CB 32.500 32.500 31.210 1.290 RESID 65 (K): H 7.420 7.420 7.447 -0.027 RESID 66 (F): N 123.400 123.400 118.659 4.741 RESID 66 (F): HA 4.340 4.340 4.307 0.033 RESID 66 (F): C 175.900 175.900 177.687 -1.787 RESID 66 (F): CA 59.900 59.900 58.700 1.200 RESID 66 (F): CB 38.300 38.300 38.167 0.133 RESID 66 (F): H 8.000 8.000 7.278 0.722 RESID 67 (V): N 120.200 120.200 119.990 0.210 RESID 67 (V): HA 2.600 2.600 3.842 -1.242 RESID 67 (V): C 177.700 177.700 177.571 0.129 RESID 67 (V): CA 67.100 67.100 64.891 2.209 RESID 67 (V): CB 31.700 31.700 32.000 -0.299 RESID 67 (V): H 8.500 8.500 7.695 0.805 RESID 68 (E): N 118.300 118.300 120.556 -2.256 RESID 68 (E): HA 3.800 3.800 4.026 -0.226 RESID 68 (E): C 178.800 178.800 177.786 1.014 RESID 68 (E): CA 59.500 59.500 58.998 0.502 RESID 68 (E): CB 29.400 29.400 29.255 0.145 RESID 68 (E): H 7.510 7.510 7.785 -0.275 RESID 69 (D): N 121.400 121.400 117.630 3.770 RESID 69 (D): HA 4.360 4.360 4.485 -0.125 RESID 69 (D): C 178.100 178.100 178.045 0.055 RESID 69 (D): CA 56.500 56.500 56.623 -0.123 RESID 69 (D): CB 40.900 40.900 40.620 0.280 RESID 69 (D): H 7.750 7.750 7.703 0.047 RESID 70 (V): N 117.600 117.600 118.942 -1.342 RESID 70 (V): HA 3.050 3.050 3.650 -0.600 RESID 70 (V): C 179.900 179.900 178.161 1.739 RESID 70 (V): CA 67.500 67.500 66.464 1.036 RESID 70 (V): CB 32.400 32.400 31.794 0.606 RESID 70 (V): H 8.230 8.230 7.582 0.648 RESID 71 (K): N 120.900 120.900 118.474 2.426 RESID 71 (K): HA 3.450 3.450 4.135 -0.685 RESID 71 (K): C 177.700 177.700 178.260 -0.560 RESID 71 (K): CA 61.900 61.900 58.932 2.968 RESID 71 (K): CB 32.400 32.400 31.339 1.061 RESID 71 (K): H 8.900 8.900 7.700 1.200 RESID 72 (S): N 114.200 114.200 116.322 -2.122 RESID 72 (S): HA 4.340 4.340 4.624 -0.284 RESID 72 (S): C 178.300 178.300 176.483 1.817 RESID 72 (S): CA 61.500 61.500 60.709 0.791 RESID 72 (S): CB 63.000 63.000 63.092 -0.092 RESID 72 (S): H 8.000 8.000 7.746 0.254 RESID 73 (R): N 119.700 119.700 117.195 2.505 RESID 73 (R): HA 4.160 4.160 4.366 -0.206 RESID 73 (R): C 177.000 177.000 176.755 0.245 RESID 73 (R): CA 58.700 58.700 56.924 1.776 RESID 73 (R): CB 30.300 30.300 30.173 0.127 RESID 73 (R): H 8.430 8.430 7.642 0.788 RESID 74 (T): N 103.500 103.500 109.192 -5.692 RESID 74 (T): HA 4.210 4.210 4.402 -0.192 RESID 74 (T): C 173.500 173.500 175.733 -2.233 RESID 74 (T): CA 60.300 60.300 63.498 -3.198 RESID 74 (T): CB 70.100 70.100 70.495 -0.395 RESID 74 (T): H 7.400 7.400 7.633 -0.233 RESID 75 (D): N 121.300 121.300 121.469 -0.169 RESID 75 (D): HA 4.280 4.280 4.425 -0.145 RESID 75 (D): C 176.500 176.500 176.566 -0.066 RESID 75 (D): CA 55.300 55.300 55.656 -0.356 RESID 75 (D): CB 38.400 38.400 40.632 -2.232 RESID 75 (D): H 7.900 7.900 8.534 -0.634 RESID 76 (N): N 116.400 116.400 120.021 -3.621 RESID 76 (N): HA 4.000 4.000 4.817 -0.817 RESID 76 (N): C 173.600 173.600 175.847 -2.247 RESID 76 (N): CA 54.000 54.000 52.976 1.024 RESID 76 (N): CB 36.600 36.600 39.609 -3.010 RESID 76 (N): H 9.070 9.070 7.640 1.430 RESID 77 (L): N 112.300 112.300 124.027 -11.727 RESID 77 (L): HA 3.670 3.670 4.179 -0.509 RESID 77 (L): C 175.200 175.200 177.078 -1.878 RESID 77 (L): CA 55.900 55.900 56.686 -0.786 RESID 77 (L): CB 37.900 37.900 41.880 -3.980 RESID 77 (L): H 7.840 7.840 8.492 -0.652 RESID 78 (T): N 106.000 106.000 114.813 -8.813 RESID 78 (T): HA 4.220 4.220 4.506 -0.286 RESID 78 (T): C 172.200 172.200 172.793 -0.593 RESID 78 (T): CA 60.600 60.600 62.063 -1.463 RESID 78 (T): CB 69.300 69.300 69.673 -0.373 RESID 78 (T): H 8.240 8.240 7.683 0.557 RESID 79 (D): N 118.600 118.600 123.648 -5.048 RESID 79 (D): HA 4.730 4.730 4.823 -0.093 RESID 79 (D): C 173.000 173.000 174.746 -1.746 RESID 79 (D): CA 51.500 51.500 53.172 -1.672 RESID 79 (D): CB 44.300 44.300 42.978 1.322 RESID 79 (D): H 7.490 7.490 7.985 -0.495 RESID 80 (C): N 115.900 115.900 119.518 -3.618 RESID 80 (C): HA 4.470 4.470 4.507 -0.037 RESID 80 (C): C 174.000 174.000 174.249 -0.249 RESID 80 (C): CA 56.300 56.300 58.692 -2.392 RESID 80 (C): CB 29.500 29.500 29.374 0.126 RESID 80 (C): H 8.480 8.480 8.627 -0.147 RESID 81 (R): N 115.600 115.600 123.053 -7.453 RESID 81 (R): HA 4.680 4.680 4.619 0.061 RESID 81 (R): C 175.500 175.500 173.834 1.666 RESID 81 (R): CA 54.200 54.200 54.671 -0.471 RESID 81 (R): CB 39.000 39.000 33.597 5.403 RESID 81 (R): H 8.380 8.380 7.676 0.704 RESID 82 (Y): N 114.200 114.200 124.030 -9.830 RESID 82 (Y): HA 5.780 5.780 5.391 0.389 RESID 82 (Y): C 175.200 175.200 174.601 0.599 RESID 82 (Y): CA 55.200 55.200 55.761 -0.561 RESID 82 (Y): CB 42.200 42.200 42.338 -0.138 RESID 82 (Y): H 8.170 8.170 8.762 -0.592 RESID 83 (A): N 121.300 121.300 125.724 -4.424 RESID 83 (A): HA 5.730 5.730 5.033 0.697 RESID 83 (A): C 175.900 175.900 175.168 0.732 RESID 83 (A): CA 52.000 52.000 50.514 1.486 RESID 83 (A): CB 24.300 24.300 21.459 2.841 RESID 83 (A): H 8.780 8.780 8.295 0.485 RESID 84 (V): N 111.700 111.700 123.992 -12.292 RESID 84 (V): HA 6.180 6.180 5.164 1.016 RESID 84 (V): C 176.900 176.900 174.778 2.122 RESID 84 (V): CA 58.800 58.800 61.501 -2.701 RESID 84 (V): CB 35.600 35.600 34.107 1.493 RESID 84 (V): H 9.150 9.150 8.803 0.347 RESID 85 (F): N 121.600 121.600 121.993 -0.393 RESID 85 (F): HA 4.710 4.710 4.924 -0.214 RESID 85 (F): C 176.500 176.500 172.799 3.701 RESID 85 (F): CA 57.200 57.200 57.180 0.020 RESID 85 (F): CB 43.900 43.900 41.661 2.239 RESID 85 (F): H 8.780 8.780 7.928 0.852 RESID 86 (D): N 126.700 126.700 119.592 7.108 RESID 86 (D): HA 4.830 4.830 4.875 -0.045 RESID 86 (D): C 171.800 171.800 174.498 -2.698 RESID 86 (D): CA 54.300 54.300 53.154 1.146 RESID 86 (D): CB 40.300 40.300 42.820 -2.520 RESID 86 (D): H 7.490 7.490 8.563 -1.073 RESID 87 (F): N 135.000 135.000 121.549 13.451 RESID 87 (F): HA 3.980 3.980 4.622 -0.642 RESID 87 (F): C 173.600 173.600 174.092 -0.492 RESID 87 (F): CA 59.700 59.700 56.882 2.818 RESID 87 (F): CB 42.900 42.900 43.012 -0.112 RESID 87 (F): H 9.600 9.600 8.797 0.803 RESID 88 (K): N 127.700 127.700 129.125 -1.425 RESID 88 (K): HA 5.260 5.260 4.642 0.618 RESID 88 (K): C 176.200 176.200 175.231 0.969 RESID 88 (K): CA 55.500 55.500 55.986 -0.486 RESID 88 (K): CB 33.100 33.100 31.234 1.866 RESID 88 (K): H 7.550 7.550 8.206 -0.656 RESID 89 (F): N 119.700 119.700 122.828 -3.128 RESID 89 (F): HA 5.290 5.290 4.890 0.400 RESID 89 (F): C 172.100 172.100 173.710 -1.610 RESID 89 (F): CA 56.300 56.300 54.422 1.878 RESID 89 (F): CB 40.200 40.200 41.152 -0.952 RESID 89 (F): H 9.600 9.600 8.846 0.754 RESID 90 (T): N 111.800 111.800 111.358 0.442 RESID 90 (T): HA 5.170 5.170 4.461 0.709 RESID 90 (T): C 174.100 174.100 173.920 0.180 RESID 90 (T): CA 60.500 60.500 60.503 -0.003 RESID 90 (T): CB 71.200 71.200 70.581 0.619 RESID 90 (T): H 8.170 8.170 8.275 -0.105 RESID 91 (C): N 121.300 121.300 124.385 -3.085 RESID 91 (C): HA 4.880 4.880 4.707 0.173 RESID 91 (C): C 173.600 173.600 175.020 -1.420 RESID 91 (C): CA 57.200 57.200 57.263 -0.063 RESID 91 (C): CB 30.300 30.300 30.262 0.038 RESID 91 (C): H 8.810 8.810 8.363 0.447 RESID 92 (S): N 120.800 120.800 118.099 2.701 RESID 92 (S): HA 4.180 4.180 4.397 -0.217 RESID 92 (S): C 173.600 173.600 174.369 -0.769 RESID 92 (S): CA 58.300 58.300 58.595 -0.295 RESID 92 (S): CB 64.000 64.000 63.660 0.340 RESID 92 (S): H 8.960 8.960 8.497 0.463 RESID 93 (R): N 123.600 123.600 127.649 -4.049 RESID 93 (R): HA 4.710 4.710 4.321 0.389 RESID 93 (R): C 176.300 176.300 174.962 1.338 RESID 93 (R): CA 54.800 54.800 55.694 -0.894 RESID 93 (R): CB 32.800 32.800 28.273 4.527 RESID 93 (R): H 8.140 8.140 8.657 -0.517 RESID 94 (V): N 124.700 124.700 123.340 1.360 RESID 94 (V): HA 3.850 3.850 4.384 -0.534 RESID 94 (V): C 177.400 177.400 175.991 1.409 RESID 94 (V): CA 64.300 64.300 61.223 3.077 RESID 94 (V): CB 31.900 31.900 33.785 -1.885 RESID 94 (V): H 8.880 8.880 7.962 0.918 RESID 95 (G): N 115.100 115.100 116.854 -1.754 RESID 95 (G): C 174.100 174.100 173.683 0.417 RESID 95 (G): CA 45.800 45.800 45.535 0.265 RESID 95 (G): H 8.900 8.900 8.943 -0.043 RESID 96 (A): N 123.000 123.000 125.686 -2.686 RESID 96 (A): HA 4.520 4.520 4.527 -0.007 RESID 96 (A): C 177.500 177.500 176.650 0.850 RESID 96 (A): CA 52.100 52.100 50.994 1.106 RESID 96 (A): CB 20.300 20.300 21.532 -1.232 RESID 96 (A): H 8.070 8.070 7.802 0.268 RESID 97 (G): N 107.800 107.800 108.616 -0.816 RESID 97 (G): C 174.000 174.000 173.960 0.040 RESID 97 (G): CA 45.300 45.300 45.264 0.036 RESID 97 (G): H 8.270 8.270 8.694 -0.424 RESID 98 (T): N 115.600 115.600 118.816 -3.216 RESID 98 (T): HA 4.720 4.720 4.337 0.383 RESID 98 (T): C 174.300 174.300 173.891 0.409 RESID 98 (T): CA 61.900 61.900 62.389 -0.489 RESID 98 (T): CB 70.400 70.400 70.373 0.027 RESID 98 (T): H 8.330 8.330 7.833 0.497 RESID 99 (S): N 119.900 119.900 118.192 1.708 RESID 99 (S): HA 4.660 4.660 4.658 0.002 RESID 99 (S): C 173.000 173.000 173.274 -0.274 RESID 99 (S): CA 57.700 57.700 57.381 0.319 RESID 99 (S): CB 65.300 65.300 65.933 -0.633 RESID 99 (S): H 8.760 8.760 8.755 0.005 RESID 100 (K): N 123.800 123.800 119.434 4.366 RESID 100 (K): HA 4.260 4.260 4.820 -0.560 RESID 100 (K): C 175.600 175.600 174.937 0.663 RESID 100 (K): CA 56.900 56.900 55.393 1.507 RESID 100 (K): CB 33.000 33.000 33.513 -0.513 RESID 100 (K): H 8.280 8.280 8.346 -0.066 RESID 101 (M): N 123.200 123.200 123.608 -0.408 RESID 101 (M): HA 4.510 4.510 4.765 -0.255 RESID 101 (M): C 172.700 172.700 173.751 -1.051 RESID 101 (M): CA 54.600 54.600 54.739 -0.139 RESID 101 (M): CB 35.900 35.900 36.877 -0.977 RESID 101 (M): H 8.910 8.910 8.343 0.567 RESID 102 (D): N 119.000 119.000 120.249 -1.249 RESID 102 (D): HA 5.690 5.690 4.816 0.874 RESID 102 (D): C 175.600 175.600 175.314 0.286 RESID 102 (D): CA 52.500 52.500 53.787 -1.287 RESID 102 (D): CB 42.700 42.700 40.864 1.836 RESID 102 (D): H 8.030 8.030 8.381 -0.351 RESID 103 (K): N 122.100 122.100 122.683 -0.583 RESID 103 (K): HA 4.810 4.810 4.701 0.109 RESID 103 (K): C 174.400 174.400 175.471 -1.071 RESID 103 (K): CA 53.400 53.400 53.460 -0.060 RESID 103 (K): CB 36.500 36.500 35.306 1.194 RESID 103 (K): H 9.340 9.340 8.620 0.720 RESID 104 (I): N 123.500 123.500 126.101 -2.601 RESID 104 (I): HA 3.780 3.780 4.377 -0.597 RESID 104 (I): C 175.900 175.900 174.362 1.538 RESID 104 (I): CA 61.700 61.700 61.006 0.694 RESID 104 (I): CB 37.700 37.700 39.099 -1.399 RESID 104 (I): H 8.810 8.810 8.863 -0.053 RESID 105 (I): N 119.200 119.200 124.204 -5.004 RESID 105 (I): HA 5.310 5.310 4.698 0.612 RESID 105 (I): C 174.200 174.200 173.511 0.689 RESID 105 (I): CA 59.700 59.700 58.724 0.976 RESID 105 (I): CB 39.800 39.800 40.695 -0.895 RESID 105 (I): H 8.130 8.130 8.340 -0.210 RESID 106 (F): N 125.800 125.800 121.611 4.189 RESID 106 (F): HA 5.680 5.680 5.434 0.246 RESID 106 (F): C 173.500 173.500 173.343 0.157 RESID 106 (F): CA 56.000 56.000 56.152 -0.152 RESID 106 (F): CB 43.000 43.000 43.510 -0.510 RESID 106 (F): H 9.570 9.570 8.666 0.904 RESID 107 (L): N 125.900 125.900 122.609 3.291 RESID 107 (L): HA 5.300 5.300 5.213 0.087 RESID 107 (L): C 174.600 174.600 174.876 -0.276 RESID 107 (L): CA 53.300 53.300 53.025 0.275 RESID 107 (L): CB 44.400 44.400 44.789 -0.389 RESID 107 (L): H 9.320 9.320 7.546 1.774 RESID 108 (Q): N 124.800 124.800 121.925 2.875 RESID 108 (Q): HA 4.670 4.670 4.804 -0.134 RESID 108 (Q): C 173.900 173.900 175.411 -1.511 RESID 108 (Q): CA 55.500 55.500 55.145 0.355 RESID 108 (Q): CB 30.200 30.200 29.252 0.948 RESID 108 (Q): H 8.620 8.620 8.932 -0.312 RESID 109 (I): N 128.400 128.400 126.303 2.097 RESID 109 (I): HA 4.340 4.340 4.832 -0.492 RESID 109 (I): C 173.800 173.800 175.411 -1.611 RESID 109 (I): CA 61.500 61.500 59.510 1.990 RESID 109 (I): CB 37.600 37.600 36.938 0.661 RESID 109 (I): H 8.550 8.550 8.868 -0.318 RESID 110 (C): N 125.800 125.800 129.336 -3.536 RESID 110 (C): HA 5.340 5.340 4.787 0.553 RESID 110 (C): C 171.200 171.200 172.559 -1.359 RESID 110 (C): CA 54.400 54.400 55.238 -0.838 RESID 110 (C): CB 29.400 29.400 28.133 1.267 RESID 110 (C): H 8.330 8.330 8.462 -0.132 RESID 111 (P): HA 4.470 4.470 4.453 0.017 RESID 111 (P): CA 59.500 59.500 63.116 -3.616 RESID 112 (D): N 120.600 120.600 124.046 -3.446 RESID 112 (D): HA 4.260 4.260 4.387 -0.127 RESID 112 (D): C 177.400 177.400 178.410 -1.010 RESID 112 (D): CA 57.700 57.700 57.373 0.327 RESID 112 (D): CB 41.300 41.300 40.563 0.737 RESID 112 (D): H 8.390 8.390 8.756 -0.366 RESID 113 (G): N 103.400 103.400 107.077 -3.677 RESID 113 (G): C 174.500 174.500 173.797 0.703 RESID 113 (G): CA 45.500 45.500 44.476 1.024 RESID 113 (G): H 8.520 8.520 8.330 0.190 RESID 114 (A): N 122.000 122.000 123.196 -1.196 RESID 114 (A): HA 4.360 4.360 4.508 -0.147 RESID 114 (A): C 176.200 176.200 175.893 0.307 RESID 114 (A): CA 51.000 51.000 50.882 0.118 RESID 114 (A): CB 20.500 20.500 20.769 -0.269 RESID 114 (A): H 7.560 7.560 7.225 0.335 RESID 115 (S): N 115.900 115.900 113.475 2.425 RESID 115 (S): HA 4.400 4.400 4.352 0.048 RESID 115 (S): C 175.600 175.600 175.596 0.004 RESID 115 (S): CA 57.700 57.700 58.233 -0.533 RESID 115 (S): CB 64.400 64.400 64.230 0.170 RESID 115 (S): H 8.620 8.620 8.358 0.262 RESID 116 (I): N 123.700 123.700 125.053 -1.353 RESID 116 (I): HA 4.740 4.740 3.881 0.859 RESID 116 (I): C 177.600 177.600 176.571 1.029 RESID 116 (I): CA 61.900 61.900 64.021 -2.121 RESID 116 (I): CB 37.800 37.800 38.063 -0.264 RESID 116 (I): H 8.810 8.810 8.645 0.165 RESID 117 (K): N 119.200 119.200 118.772 0.428 RESID 117 (K): HA 4.080 4.080 4.048 0.032 RESID 117 (K): C 179.400 179.400 178.596 0.804 RESID 117 (K): CA 59.600 59.600 59.016 0.584 RESID 117 (K): CB 32.700 32.700 31.058 1.642 RESID 117 (K): H 8.140 8.140 8.455 -0.315 RESID 118 (K): N 118.700 118.700 119.317 -0.617 RESID 118 (K): HA 4.290 4.290 3.849 0.441 RESID 118 (K): C 178.700 178.700 178.855 -0.155 RESID 118 (K): CA 58.500 58.500 58.076 0.424 RESID 118 (K): CB 32.500 32.500 31.849 0.651 RESID 118 (K): H 7.570 7.570 7.521 0.049 RESID 119 (K): N 118.900 118.900 118.498 0.402 RESID 119 (K): HA 4.340 4.340 4.172 0.168 RESID 119 (K): C 179.600 179.600 178.024 1.576 RESID 119 (K): CA 61.300 61.300 58.854 2.446 RESID 119 (K): CB 32.300 32.300 32.147 0.153 RESID 119 (K): H 8.450 8.450 7.312 1.138 RESID 120 (M): N 117.400 117.400 117.063 0.337 RESID 120 (M): HA 4.290 4.290 4.480 -0.190 RESID 120 (M): C 179.500 179.500 177.813 1.687 RESID 120 (M): CA 59.100 59.100 56.489 2.611 RESID 120 (M): CB 32.400 32.400 32.977 -0.577 RESID 120 (M): H 8.420 8.420 7.555 0.865 RESID 121 (V): N 121.800 121.800 120.098 1.702 RESID 121 (V): HA 3.980 3.980 3.900 0.080 RESID 121 (V): C 179.200 179.200 179.119 0.081 RESID 121 (V): CA 66.200 66.200 66.488 -0.288 RESID 121 (V): CB 32.300 32.300 30.942 1.358 RESID 121 (V): H 8.000 8.000 8.565 -0.565 RESID 122 (Y): N 121.300 121.300 118.760 2.540 RESID 122 (Y): HA 4.230 4.230 4.292 -0.062 RESID 122 (Y): C 180.700 180.700 178.042 2.658 RESID 122 (Y): CA 61.400 61.400 59.268 2.132 RESID 122 (Y): CB 38.300 38.300 36.782 1.518 RESID 122 (Y): H 8.610 8.610 7.817 0.793 RESID 123 (A): N 124.000 124.000 121.446 2.554 RESID 123 (A): HA 4.360 4.360 4.159 0.201 RESID 123 (A): C 180.800 180.800 179.367 1.433 RESID 123 (A): CA 55.800 55.800 54.789 1.011 RESID 123 (A): CB 18.200 18.200 18.286 -0.086 RESID 123 (A): H 8.760 8.760 7.907 0.853 RESID 124 (S): N 113.200 113.200 113.205 -0.005 RESID 124 (S): HA 4.340 4.340 4.303 0.037 RESID 124 (S): C 176.400 176.400 175.299 1.101 RESID 124 (S): CA 61.500 61.500 60.982 0.518 RESID 124 (S): CB 63.300 63.300 63.168 0.132 RESID 124 (S): H 8.500 8.500 8.093 0.407 RESID 125 (S): N 115.200 115.200 114.851 0.349 RESID 125 (S): HA 4.460 4.460 4.412 0.048 RESID 125 (S): C 173.100 173.100 175.328 -2.228 RESID 125 (S): CA 59.400 59.400 60.135 -0.735 RESID 125 (S): CB 63.400 63.400 63.387 0.013 RESID 125 (S): H 7.480 7.480 7.465 0.015 RESID 126 (A): N 122.600 122.600 124.495 -1.895 RESID 126 (A): HA 3.780 3.780 4.038 -0.258 RESID 126 (A): C 178.600 178.600 178.776 -0.176 RESID 126 (A): CA 54.900 54.900 54.611 0.289 RESID 126 (A): CB 18.700 18.700 18.038 0.662 RESID 126 (A): H 7.100 7.100 7.345 -0.245 RESID 127 (A): N 118.800 118.800 119.330 -0.530 RESID 127 (A): HA 3.860 3.860 3.887 -0.027 RESID 127 (A): C 179.700 179.700 178.399 1.301 RESID 127 (A): CA 55.200 55.200 54.712 0.488 RESID 127 (A): CB 17.700 17.700 18.238 -0.538 RESID 127 (A): H 8.480 8.480 7.815 0.665 RESID 128 (A): N 120.700 120.700 121.618 -0.918 RESID 128 (A): HA 3.990 3.990 4.136 -0.146 RESID 128 (A): C 180.600 180.600 179.236 1.364 RESID 128 (A): CA 55.100 55.100 54.542 0.558 RESID 128 (A): CB 17.900 17.900 18.482 -0.582 RESID 128 (A): H 7.800 7.800 7.435 0.365 RESID 129 (I): N 114.900 114.900 119.675 -4.775 RESID 129 (I): HA 3.780 3.780 3.613 0.167 RESID 129 (I): C 176.100 176.100 176.819 -0.719 RESID 129 (I): CA 63.300 63.300 63.198 0.102 RESID 129 (I): CB 37.200 37.200 37.566 -0.366 RESID 129 (I): H 7.180 7.180 7.374 -0.194 RESID 130 (K): N 122.400 122.400 117.771 4.629 RESID 130 (K): HA 3.870 3.870 3.391 0.479 RESID 130 (K): C 178.400 178.400 178.289 0.111 RESID 130 (K): CA 61.100 61.100 59.163 1.937 RESID 130 (K): CB 31.500 31.500 31.361 0.139 RESID 130 (K): H 7.870 7.870 7.962 -0.092 RESID 131 (T): N 113.000 113.000 115.892 -2.892 RESID 131 (T): HA 3.870 3.870 4.092 -0.222 RESID 131 (T): C 176.300 176.300 176.512 -0.212 RESID 131 (T): CA 65.900 65.900 65.467 0.433 RESID 131 (T): CB 68.700 68.700 68.183 0.517 RESID 131 (T): H 8.000 8.000 7.437 0.563 RESID 132 (S): N 117.300 117.300 116.594 0.706 RESID 132 (S): HA 4.100 4.100 4.255 -0.155 RESID 132 (S): C 174.900 174.900 174.179 0.721 RESID 132 (S): CA 61.900 61.900 60.755 1.145 RESID 132 (S): CB 63.300 63.300 63.035 0.265 RESID 132 (S): H 7.290 7.290 7.629 -0.339 RESID 133 (L): N 118.100 118.100 114.107 3.993 RESID 133 (L): HA 3.700 3.700 4.220 -0.520 RESID 133 (L): C 176.600 176.600 176.131 0.469 RESID 133 (L): CA 56.300 56.300 54.138 2.162 RESID 133 (L): CB 40.400 40.400 42.566 -2.166 RESID 133 (L): H 7.330 7.330 6.842 0.488 RESID 134 (G): N 105.600 105.600 105.249 0.351 RESID 134 (G): C 174.800 174.800 173.957 0.843 RESID 134 (G): CA 45.300 45.300 45.452 -0.152 RESID 134 (G): H 7.420 7.420 7.858 -0.438 RESID 135 (T): N 116.600 116.600 117.624 -1.024 RESID 135 (T): HA 3.870 3.870 4.020 -0.150 RESID 135 (T): C 176.000 176.000 175.170 0.830 RESID 135 (T): CA 63.900 63.900 64.132 -0.232 RESID 135 (T): CB 68.600 68.600 68.568 0.032 RESID 135 (T): H 8.450 8.450 8.327 0.123 RESID 136 (G): N 109.300 109.300 106.879 2.421 RESID 136 (G): C 175.000 175.000 174.001 0.999 RESID 136 (G): CA 45.700 45.700 44.846 0.854 RESID 136 (G): H 8.720 8.720 8.281 0.439 RESID 137 (K): N 118.500 118.500 118.627 -0.127 RESID 137 (K): HA 4.500 4.500 4.498 0.002 RESID 137 (K): C 176.200 176.200 175.615 0.585 RESID 137 (K): CA 56.300 56.300 55.990 0.310 RESID 137 (K): CB 34.100 34.100 33.771 0.329 RESID 137 (K): H 8.110 8.110 7.614 0.496 RESID 138 (I): N 111.400 111.400 116.588 -5.188 RESID 138 (I): HA 5.050 5.050 5.115 -0.065 RESID 138 (I): C 174.700 174.700 174.374 0.326 RESID 138 (I): CA 59.500 59.500 58.822 0.678 RESID 138 (I): CB 41.600 41.600 41.264 0.336 RESID 138 (I): H 7.270 7.270 7.317 -0.047 RESID 139 (L): N 124.600 124.600 125.298 -0.698 RESID 139 (L): HA 4.690 4.690 4.754 -0.064 RESID 139 (L): C 175.600 175.600 175.142 0.458 RESID 139 (L): CA 54.200 54.200 53.771 0.429 RESID 139 (L): CB 43.800 43.800 42.911 0.889 RESID 139 (L): H 8.450 8.450 8.147 0.303 RESID 140 (Q): N 123.500 123.500 122.610 0.890 RESID 140 (Q): HA 5.350 5.350 5.740 -0.390 RESID 140 (Q): C 174.900 174.900 174.594 0.306 RESID 140 (Q): CA 55.800 55.800 53.739 2.061 RESID 140 (Q): CB 30.900 30.900 31.657 -0.757 RESID 140 (Q): H 8.590 8.590 8.377 0.213 RESID 141 (F): N 120.500 120.500 121.074 -0.574 RESID 141 (F): HA 4.870 4.870 4.783 0.087 RESID 141 (F): C 174.700 174.700 173.929 0.771 RESID 141 (F): CA 57.300 57.300 57.104 0.196 RESID 141 (F): CB 42.800 42.800 44.427 -1.627 RESID 141 (F): H 9.280 9.280 8.386 0.894 RESID 142 (Q): N 123.700 123.700 124.239 -0.539 RESID 142 (Q): HA 4.880 4.880 5.025 -0.145 RESID 142 (Q): C 174.900 174.900 174.662 0.238 RESID 142 (Q): CA 55.500 55.500 55.024 0.476 RESID 142 (Q): CB 30.200 30.200 29.672 0.528 RESID 142 (Q): H 9.080 9.080 8.670 0.410 RESID 143 (V): N 120.900 120.900 122.985 -2.085 RESID 143 (V): HA 4.600 4.600 4.653 -0.053 RESID 143 (V): C 174.800 174.800 174.026 0.774 RESID 143 (V): CA 60.900 60.900 60.002 0.898 RESID 143 (V): CB 35.700 35.700 35.402 0.298 RESID 143 (V): H 8.560 8.560 8.670 -0.110 RESID 144 (S): N 120.500 120.500 114.964 5.536 RESID 144 (S): HA 4.740 4.740 4.530 0.210 RESID 144 (S): C 173.200 173.200 174.173 -0.973 RESID 144 (S): CA 58.200 58.200 58.830 -0.630 RESID 144 (S): CB 65.600 65.600 63.869 1.731 RESID 144 (S): H 9.640 9.640 8.380 1.260 RESID 145 (D): N 118.600 118.600 122.402 -3.802 RESID 145 (D): HA 4.700 4.700 4.457 0.243 RESID 145 (D): C 175.500 175.500 176.847 -1.347 RESID 145 (D): CA 53.300 53.300 54.688 -1.387 RESID 145 (D): CB 44.100 44.100 41.739 2.361 RESID 145 (D): H 7.760 7.760 8.199 -0.439 RESID 146 (E): N 119.900 119.900 123.628 -3.728 RESID 146 (E): HA 3.780 3.780 4.073 -0.293 RESID 146 (E): C 177.800 177.800 178.094 -0.294 RESID 146 (E): CA 59.700 59.700 58.457 1.243 RESID 146 (E): CB 29.800 29.800 29.953 -0.153 RESID 146 (E): H 8.950 8.950 8.893 0.057 RESID 147 (S): N 116.700 116.700 115.394 1.306 RESID 147 (S): HA 4.190 4.190 4.183 0.007 RESID 147 (S): C 176.600 176.600 175.663 0.937 RESID 147 (S): CA 61.500 61.500 61.288 0.212 RESID 147 (S): CB 60.100 60.100 63.159 -3.059 RESID 147 (S): H 8.660 8.660 8.148 0.512 RESID 148 (E): N 120.300 120.300 118.480 1.820 RESID 148 (E): HA 4.160 4.160 4.154 0.006 RESID 148 (E): C 176.200 176.200 177.294 -1.094 RESID 148 (E): CA 57.600 57.600 57.367 0.233 RESID 148 (E): CB 30.900 30.900 29.840 1.060 RESID 148 (E): H 7.940 7.940 8.047 -0.107 RESID 149 (M): N 116.000 116.000 121.033 -5.033 RESID 149 (M): HA 4.530 4.530 4.447 0.083 RESID 149 (M): C 173.000 173.000 174.631 -1.631 RESID 149 (M): CA 53.400 53.400 55.529 -2.129 RESID 149 (M): CB 32.900 32.900 31.370 1.530 RESID 149 (M): H 7.500 7.500 7.507 -0.007 RESID 150 (S): N 112.400 112.400 113.804 -1.404 RESID 150 (S): HA 4.710 4.710 4.953 -0.243 RESID 150 (S): C 174.100 174.100 174.405 -0.305 RESID 150 (S): CA 56.900 56.900 56.489 0.411 RESID 150 (S): CB 65.300 65.300 66.240 -0.940 RESID 150 (S): H 7.100 7.100 7.762 -0.662 RESID 151 (H): N 125.700 125.700 121.987 3.713 RESID 151 (H): HA 4.670 4.670 4.342 0.328 RESID 151 (H): C 175.900 175.900 176.703 -0.803 RESID 151 (H): CA 62.300 62.300 58.738 3.562 RESID 151 (H): CB 31.900 31.900 29.607 2.293 RESID 151 (H): H 9.510 9.510 9.026 0.484 RESID 152 (K): N 115.700 115.700 121.039 -5.339 RESID 152 (K): HA 3.690 3.690 3.766 -0.076 RESID 152 (K): C 178.700 178.700 178.195 0.505 RESID 152 (K): CA 59.200 59.200 58.880 0.320 RESID 152 (K): CB 32.700 32.700 31.398 1.302 RESID 152 (K): H 8.380 8.380 7.854 0.526 RESID 153 (E): N 117.400 117.400 119.027 -1.627 RESID 153 (E): HA 4.070 4.070 4.254 -0.184 RESID 153 (E): C 179.100 179.100 178.508 0.592 RESID 153 (E): CA 58.500 58.500 57.374 1.125 RESID 153 (E): CB 29.300 29.300 29.711 -0.411 RESID 153 (E): H 7.360 7.360 8.079 -0.719 RESID 154 (L): N 121.200 121.200 122.178 -0.978 RESID 154 (L): HA 3.530 3.530 3.943 -0.413 RESID 154 (L): C 178.300 178.300 178.061 0.239 RESID 154 (L): CA 57.300 57.300 58.492 -1.192 RESID 154 (L): CB 40.500 40.500 42.005 -1.505 RESID 154 (L): H 7.730 7.730 7.528 0.202 RESID 155 (L): N 118.500 118.500 114.171 4.329 RESID 155 (L): HA 3.410 3.410 4.210 -0.800 RESID 155 (L): C 179.900 179.900 178.560 1.340 RESID 155 (L): CA 57.600 57.600 57.200 0.400 RESID 155 (L): CB 41.200 41.200 41.051 0.149 RESID 155 (L): H 8.350 8.350 7.626 0.724 RESID 156 (N): N 117.900 117.900 119.915 -2.015 RESID 156 (N): HA 4.360 4.360 4.431 -0.071 RESID 156 (N): C 178.000 178.000 177.029 0.971 RESID 156 (N): CA 56.300 56.300 56.902 -0.602 RESID 156 (N): CB 38.400 38.400 38.631 -0.231 RESID 156 (N): H 7.750 7.750 7.875 -0.125 RESID 157 (K): N 119.800 119.800 119.281 0.519 RESID 157 (K): HA 4.080 4.080 4.032 0.048 RESID 157 (K): C 179.800 179.800 178.886 0.914 RESID 157 (K): CA 59.100 59.100 59.033 0.066 RESID 157 (K): CB 32.500 32.500 31.767 0.733 RESID 157 (K): H 7.770 7.770 8.331 -0.561 RESID 158 (L): N 120.900 120.900 121.387 -0.487 RESID 158 (L): HA 3.950 3.950 4.216 -0.266 RESID 158 (L): C 179.000 179.000 178.690 0.310 RESID 158 (L): CA 57.800 57.800 57.257 0.543 RESID 158 (L): CB 41.200 41.200 41.612 -0.412 RESID 158 (L): H 8.200 8.200 7.371 0.829 RESID 159 (G): N 106.500 106.500 107.049 -0.549 RESID 159 (G): C 176.300 176.300 175.865 0.435 RESID 159 (G): CA 46.900 46.900 47.372 -0.472 RESID 159 (G): H 8.290 8.290 8.505 -0.215 RESID 160 (E): N 120.700 120.700 120.061 0.639 RESID 160 (E): HA 4.070 4.070 4.102 -0.032 RESID 160 (E): C 177.800 177.800 177.284 0.516 RESID 160 (E): CA 58.300 58.300 59.247 -0.947 RESID 160 (E): CB 30.000 30.000 29.869 0.131 RESID 160 (E): H 7.850 7.850 8.500 -0.650 RESID 161 (K): N 118.100 118.100 115.235 2.865 RESID 161 (K): HA 4.070 4.070 4.241 -0.171 RESID 161 (K): C 177.600 177.600 178.935 -1.335 RESID 161 (K): CA 57.800 57.800 57.503 0.297 RESID 161 (K): CB 33.200 33.200 32.117 1.083 RESID 161 (K): H 7.660 7.660 7.766 -0.106 RESID 162 (Y): N 115.400 115.400 122.508 -7.108 RESID 162 (Y): HA 4.750 4.750 4.308 0.442 RESID 162 (Y): C 176.000 176.000 177.060 -1.060 RESID 162 (Y): CA 59.000 59.000 60.331 -1.331 RESID 162 (Y): CB 39.800 39.800 39.372 0.428 RESID 162 (Y): H 8.090 8.090 8.032 0.058 RESID 163 (G): N 109.000 109.000 105.171 3.829 RESID 163 (G): C 173.500 173.500 173.909 -0.409 RESID 163 (G): CA 45.500 45.500 44.624 0.876 RESID 163 (G): H 8.090 8.090 8.411 -0.321 RESID 164 (D): N 120.100 120.100 120.165 -0.065 RESID 164 (D): HA 4.640 4.640 4.489 0.151 RESID 164 (D): C 175.300 175.300 175.940 -0.640 RESID 164 (D): CA 54.600 54.600 55.528 -0.928 RESID 164 (D): CB 41.700 41.700 41.724 -0.024 RESID 164 (D): H 8.320 8.320 7.600 0.720 N HA C CA CB H RESID 3 (S): ----- -0.892 ----- -2.238 -3.147 ----- RESID 4 (G): 1.489 ----- -0.790 -0.318 ----- 0.149 RESID 5 (V): -0.401 0.043 -0.363 -1.516 0.657 0.214 RESID 6 (M): -5.007 -0.121 -0.047 -0.063 -0.182 -0.810 RESID 7 (V): 1.340 -0.085 0.305 1.035 0.393 0.471 RESID 8 (D): 1.842 -0.090 -1.356 1.353 1.848 0.512 RESID 9 (P): ----- 0.325 ----- -2.126 ----- ----- RESID 10 (D): -1.809 0.318 0.487 -1.151 -0.151 0.459 RESID 11 (V): 2.897 -0.436 -1.709 0.344 -0.675 0.496 RESID 12 (Q): -0.705 -0.121 0.031 0.757 0.519 -0.175 RESID 13 (T): -2.204 -0.044 0.748 -0.676 -0.118 -0.188 RESID 14 (S): 1.050 -0.057 -0.218 1.861 -0.212 0.280 RESID 15 (F): 1.087 -0.241 1.470 1.215 1.116 0.576 RESID 16 (Q): 2.285 -0.146 -0.520 0.168 -0.430 0.789 RESID 17 (K): -0.744 -0.102 -3.245 0.067 1.063 -0.148 RESID 18 (L): -4.137 -0.101 -4.829 0.145 2.147 -0.047 RESID 19 (S): -4.215 -0.151 -2.254 -2.307 2.015 -0.439 RESID 20 (E): 1.797 0.116 -1.010 -0.974 1.317 0.195 RESID 21 (G): -1.481 ----- 1.674 1.941 ----- 0.836 RESID 22 (R): 0.429 -0.432 -0.618 1.200 -0.475 -0.032 RESID 23 (K): -0.005 -0.281 -1.598 -1.403 -2.343 -0.059 RESID 24 (E): -0.791 -0.288 1.612 1.969 1.300 -0.387 RESID 25 (Y): -7.973 -0.117 -1.562 -1.302 0.480 -0.850 RESID 26 (R): -7.941 0.335 -0.746 -3.191 0.648 0.968 RESID 27 (Y): -4.693 -0.193 -1.005 -0.371 0.563 0.165 RESID 28 (I): -4.134 0.091 0.446 0.750 0.233 0.500 RESID 29 (I): 3.688 -0.829 0.885 1.705 -0.910 0.236 RESID 30 (F): 3.008 -0.180 -0.867 -0.468 -1.232 0.257 RESID 31 (K): 0.318 0.315 -1.724 -1.299 1.222 0.526 RESID 32 (I): -0.327 0.457 0.121 0.172 2.516 0.050 RESID 33 (D): 2.526 0.040 -1.268 0.495 0.798 0.988 RESID 34 (E): 0.134 -0.654 -2.681 0.240 -2.671 0.124 RESID 35 (N): -2.376 -0.326 -1.333 -1.090 -1.130 -0.372 RESID 36 (K): -1.492 0.766 -0.864 -0.331 2.152 0.087 RESID 37 (V): 0.020 0.160 0.414 0.469 2.719 -0.098 RESID 38 (I): -4.011 -0.280 0.459 -0.010 0.233 1.076 RESID 39 (V): -4.894 -0.656 -0.688 1.358 0.758 0.682 RESID 40 (E): 3.946 -0.485 1.228 2.898 0.039 1.197 RESID 41 (A): -6.215 0.240 -2.873 1.188 2.324 -0.761 RESID 42 (A): 0.059 -0.292 -0.510 1.127 -3.688 -0.393 RESID 43 (V): 8.206 0.019 0.437 0.999 1.639 -0.419 RESID 44 (T): 1.080 0.400 -1.641 -2.035 1.381 0.410 RESID 45 (Q): -2.101 -0.056 2.483 0.108 -0.496 -0.416 RESID 46 (D): -1.120 0.023 1.837 0.798 1.297 -0.224 RESID 47 (Q): 1.192 -0.444 0.228 -0.407 0.622 0.023 RESID 48 (L): 1.439 -0.395 -0.404 0.076 1.867 0.063 RESID 49 (G): -2.182 ----- 0.286 1.348 ----- -0.399 RESID 50 (I): -5.063 -0.086 2.333 -0.453 -0.920 -0.290 RESID 51 (T): -6.705 -0.048 -0.366 -1.194 1.022 -0.098 RESID 52 (G): -5.718 ----- 0.318 -0.117 ----- -0.149 RESID 53 (D): 0.835 -0.153 2.851 1.280 -0.625 0.314 RESID 54 (D): 4.772 0.132 0.053 2.109 1.151 0.027 RESID 55 (Y): -3.790 0.281 1.842 2.576 -0.478 0.404 RESID 56 (D): 1.488 0.304 1.009 1.137 -0.276 1.123 RESID 57 (D): -0.926 0.363 0.946 -2.773 -1.418 0.111 RESID 58 (S): 4.772 0.214 -1.051 1.697 -1.982 0.173 RESID 59 (S): -10.314 0.550 -2.061 -1.706 4.693 0.133 RESID 60 (K): -0.474 -0.194 -1.624 1.930 0.293 -0.822 RESID 61 (A): 1.101 -0.045 2.397 1.011 -0.242 0.864 RESID 62 (A): 0.085 0.249 0.351 1.597 1.247 1.144 RESID 63 (F): 3.073 -0.462 -0.763 0.843 0.644 1.944 RESID 64 (D): 1.769 -0.209 2.197 0.467 -1.075 1.322 RESID 65 (K): -0.285 0.040 1.292 1.037 1.290 -0.027 RESID 66 (F): 4.741 0.033 -1.787 1.200 0.133 0.722 RESID 67 (V): 0.210 -1.242 0.129 2.209 -0.299 0.805 RESID 68 (E): -2.256 -0.226 1.014 0.502 0.145 -0.275 RESID 69 (D): 3.770 -0.125 0.055 -0.123 0.280 0.047 RESID 70 (V): -1.342 -0.600 1.739 1.036 0.606 0.648 RESID 71 (K): 2.426 -0.685 -0.560 2.968 1.061 1.200 RESID 72 (S): -2.122 -0.284 1.817 0.791 -0.092 0.254 RESID 73 (R): 2.505 -0.206 0.245 1.776 0.127 0.788 RESID 74 (T): -5.692 -0.192 -2.233 -3.198 -0.395 -0.233 RESID 75 (D): -0.169 -0.145 -0.066 -0.356 -2.232 -0.634 RESID 76 (N): -3.621 -0.817 -2.247 1.024 -3.010 1.430 RESID 77 (L): -11.727 -0.509 -1.878 -0.786 -3.980 -0.652 RESID 78 (T): -8.813 -0.286 -0.593 -1.463 -0.373 0.557 RESID 79 (D): -5.048 -0.093 -1.746 -1.672 1.322 -0.495 RESID 80 (C): -3.618 -0.037 -0.249 -2.392 0.126 -0.147 RESID 81 (R): -7.453 0.061 1.666 -0.471 5.403 0.704 RESID 82 (Y): -9.830 0.389 0.599 -0.561 -0.138 -0.592 RESID 83 (A): -4.424 0.697 0.732 1.486 2.841 0.485 RESID 84 (V): -12.292 1.016 2.122 -2.701 1.493 0.347 RESID 85 (F): -0.393 -0.214 3.701 0.020 2.239 0.852 RESID 86 (D): 7.108 -0.045 -2.698 1.146 -2.520 -1.073 RESID 87 (F): 13.451 -0.642 -0.492 2.818 -0.112 0.803 RESID 88 (K): -1.425 0.618 0.969 -0.486 1.866 -0.656 RESID 89 (F): -3.128 0.400 -1.610 1.878 -0.952 0.754 RESID 90 (T): 0.442 0.709 0.180 -0.003 0.619 -0.105 RESID 91 (C): -3.085 0.173 -1.420 -0.063 0.038 0.447 RESID 92 (S): 2.701 -0.217 -0.769 -0.295 0.340 0.463 RESID 93 (R): -4.049 0.389 1.338 -0.894 4.527 -0.517 RESID 94 (V): 1.360 -0.534 1.409 3.077 -1.885 0.918 RESID 95 (G): -1.754 ----- 0.417 0.265 ----- -0.043 RESID 96 (A): -2.686 -0.007 0.850 1.106 -1.232 0.268 RESID 97 (G): -0.816 ----- 0.040 0.036 ----- -0.424 RESID 98 (T): -3.216 0.383 0.409 -0.489 0.027 0.497 RESID 99 (S): 1.708 0.002 -0.274 0.319 -0.633 0.005 RESID 100 (K): 4.366 -0.560 0.663 1.507 -0.513 -0.066 RESID 101 (M): -0.408 -0.255 -1.051 -0.139 -0.977 0.567 RESID 102 (D): -1.249 0.874 0.286 -1.287 1.836 -0.351 RESID 103 (K): -0.583 0.109 -1.071 -0.060 1.194 0.720 RESID 104 (I): -2.601 -0.597 1.538 0.694 -1.399 -0.053 RESID 105 (I): -5.004 0.612 0.689 0.976 -0.895 -0.210 RESID 106 (F): 4.189 0.246 0.157 -0.152 -0.510 0.904 RESID 107 (L): 3.291 0.087 -0.276 0.275 -0.389 1.774 RESID 108 (Q): 2.875 -0.134 -1.511 0.355 0.948 -0.312 RESID 109 (I): 2.097 -0.492 -1.611 1.990 0.661 -0.318 RESID 110 (C): -3.536 0.553 -1.359 -0.838 1.267 -0.132 RESID 111 (P): ----- 0.017 ----- -3.616 ----- ----- RESID 112 (D): -3.446 -0.127 -1.010 0.327 0.737 -0.366 RESID 113 (G): -3.677 ----- 0.703 1.024 ----- 0.190 RESID 114 (A): -1.196 -0.147 0.307 0.118 -0.269 0.335 RESID 115 (S): 2.425 0.048 0.004 -0.533 0.170 0.262 RESID 116 (I): -1.353 0.859 1.029 -2.121 -0.264 0.165 RESID 117 (K): 0.428 0.032 0.804 0.584 1.642 -0.315 RESID 118 (K): -0.617 0.441 -0.155 0.424 0.651 0.049 RESID 119 (K): 0.402 0.168 1.576 2.446 0.153 1.138 RESID 120 (M): 0.337 -0.190 1.687 2.611 -0.577 0.865 RESID 121 (V): 1.702 0.080 0.081 -0.288 1.358 -0.565 RESID 122 (Y): 2.540 -0.062 2.658 2.132 1.518 0.793 RESID 123 (A): 2.554 0.201 1.433 1.011 -0.086 0.853 RESID 124 (S): -0.005 0.037 1.101 0.518 0.132 0.407 RESID 125 (S): 0.349 0.048 -2.228 -0.735 0.013 0.015 RESID 126 (A): -1.895 -0.258 -0.176 0.289 0.662 -0.245 RESID 127 (A): -0.530 -0.027 1.301 0.488 -0.538 0.665 RESID 128 (A): -0.918 -0.146 1.364 0.558 -0.582 0.365 RESID 129 (I): -4.775 0.167 -0.719 0.102 -0.366 -0.194 RESID 130 (K): 4.629 0.479 0.111 1.937 0.139 -0.092 RESID 131 (T): -2.892 -0.222 -0.212 0.433 0.517 0.563 RESID 132 (S): 0.706 -0.155 0.721 1.145 0.265 -0.339 RESID 133 (L): 3.993 -0.520 0.469 2.162 -2.166 0.488 RESID 134 (G): 0.351 ----- 0.843 -0.152 ----- -0.438 RESID 135 (T): -1.024 -0.150 0.830 -0.232 0.032 0.123 RESID 136 (G): 2.421 ----- 0.999 0.854 ----- 0.439 RESID 137 (K): -0.127 0.002 0.585 0.310 0.329 0.496 RESID 138 (I): -5.188 -0.065 0.326 0.678 0.336 -0.047 RESID 139 (L): -0.698 -0.064 0.458 0.429 0.889 0.303 RESID 140 (Q): 0.890 -0.390 0.306 2.061 -0.757 0.213 RESID 141 (F): -0.574 0.087 0.771 0.196 -1.627 0.894 RESID 142 (Q): -0.539 -0.145 0.238 0.476 0.528 0.410 RESID 143 (V): -2.085 -0.053 0.774 0.898 0.298 -0.110 RESID 144 (S): 5.536 0.210 -0.973 -0.630 1.731 1.260 RESID 145 (D): -3.802 0.243 -1.347 -1.387 2.361 -0.439 RESID 146 (E): -3.728 -0.293 -0.294 1.243 -0.153 0.057 RESID 147 (S): 1.306 0.007 0.937 0.212 -3.059 0.512 RESID 148 (E): 1.820 0.006 -1.094 0.233 1.060 -0.107 RESID 149 (M): -5.033 0.083 -1.631 -2.129 1.530 -0.007 RESID 150 (S): -1.404 -0.243 -0.305 0.411 -0.940 -0.662 RESID 151 (H): 3.713 0.328 -0.803 3.562 2.293 0.484 RESID 152 (K): -5.339 -0.076 0.505 0.320 1.302 0.526 RESID 153 (E): -1.627 -0.184 0.592 1.125 -0.411 -0.719 RESID 154 (L): -0.978 -0.413 0.239 -1.192 -1.505 0.202 RESID 155 (L): 4.329 -0.800 1.340 0.400 0.149 0.724 RESID 156 (N): -2.015 -0.071 0.971 -0.602 -0.231 -0.125 RESID 157 (K): 0.519 0.048 0.914 0.066 0.733 -0.561 RESID 158 (L): -0.487 -0.266 0.310 0.543 -0.412 0.829 RESID 159 (G): -0.549 ----- 0.435 -0.472 ----- -0.215 RESID 160 (E): 0.639 -0.032 0.516 -0.947 0.131 -0.650 RESID 161 (K): 2.865 -0.171 -1.335 0.297 1.083 -0.106 RESID 162 (Y): -7.108 0.442 -1.060 -1.331 0.428 0.058 RESID 163 (G): 3.829 ----- -0.409 0.876 ----- -0.321 RESID 164 (D): -0.065 0.151 -0.640 -0.928 -0.024 0.720 DATA CS_STAT_INFO N RMS: 3.763 ppm Count: 160 Average Difference: 0.750 +/- 3.700 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 174 Average Difference: 0.041 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 1.307 ppm Count: 159 Average Difference: 0.005 +/- 1.311 ppm DATA CS_STAT_INFO CA RMS: 1.350 ppm Count: 163 Average Difference: -0.254 +/- 1.330 ppm DATA CS_STAT_INFO CB RMS: 1.469 ppm Count: 150 Average Difference: -0.254 +/- 1.452 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 160 Average Difference: -0.189 +/- 0.557 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.100 115.100 118.174 -3.074 RESID 2 (S): HA 4.820 4.820 4.507 0.313 RESID 2 (S): CA 62.300 62.300 60.397 1.903 RESID 2 (S): CB 67.300 67.300 63.803 3.497 RESID 2 (S): H 8.350 8.350 9.024 -0.674 RESID 3 (S): HA 3.860 3.860 4.531 -0.671 RESID 3 (S): CA 55.800 55.800 59.784 -3.984 RESID 3 (S): CB 61.300 61.300 63.897 -2.597 RESID 4 (G): N 110.700 110.700 108.834 1.866 RESID 4 (G): C 173.400 173.400 174.373 -0.973 RESID 4 (G): CA 45.100 45.100 45.476 -0.376 RESID 4 (G): H 8.320 8.320 8.341 -0.021 RESID 5 (V): N 119.400 119.400 118.996 0.404 RESID 5 (V): HA 4.200 4.200 3.970 0.230 RESID 5 (V): C 175.300 175.300 176.493 -1.193 RESID 5 (V): CA 61.700 61.700 63.280 -1.580 RESID 5 (V): CB 33.100 33.100 32.645 0.455 RESID 5 (V): H 7.810 7.810 7.638 0.172 RESID 6 (M): N 124.000 124.000 129.792 -5.792 RESID 6 (M): HA 4.650 4.650 4.456 0.194 RESID 6 (M): C 174.800 174.800 175.494 -0.694 RESID 6 (M): CA 54.200 54.200 55.347 -1.147 RESID 6 (M): CB 36.000 36.000 32.290 3.710 RESID 6 (M): H 8.180 8.180 8.950 -0.770 RESID 7 (V): N 122.400 122.400 125.747 -3.347 RESID 7 (V): HA 4.090 4.090 4.030 0.060 RESID 7 (V): C 175.500 175.500 175.376 0.124 RESID 7 (V): CA 62.300 62.300 62.394 -0.094 RESID 7 (V): CB 32.500 32.500 31.657 0.843 RESID 7 (V): H 8.790 8.790 8.317 0.473 RESID 8 (D): N 131.400 131.400 130.084 1.316 RESID 8 (D): HA 4.710 4.710 4.875 -0.165 RESID 8 (D): C 175.800 175.800 175.831 -0.031 RESID 8 (D): CA 53.900 53.900 51.169 2.731 RESID 8 (D): CB 44.800 44.800 42.610 2.190 RESID 8 (D): H 8.800 8.800 8.576 0.224 RESID 9 (P): HA 4.480 4.480 4.238 0.242 RESID 9 (P): CA 63.000 63.000 64.715 -1.715 RESID 10 (D): N 116.700 116.700 118.628 -1.928 RESID 10 (D): HA 4.780 4.780 4.517 0.263 RESID 10 (D): C 179.100 179.100 178.485 0.615 RESID 10 (D): CA 56.200 56.200 56.660 -0.460 RESID 10 (D): CB 40.700 40.700 40.939 -0.239 RESID 10 (D): H 9.060 9.060 9.069 -0.009 RESID 11 (V): N 122.600 122.600 119.727 2.873 RESID 11 (V): HA 3.630 3.630 3.476 0.154 RESID 11 (V): C 176.900 176.900 178.032 -1.132 RESID 11 (V): CA 67.400 67.400 66.532 0.868 RESID 11 (V): CB 31.100 31.100 31.549 -0.449 RESID 11 (V): H 8.510 8.510 7.912 0.598 RESID 12 (Q): N 117.400 117.400 117.669 -0.269 RESID 12 (Q): HA 4.030 4.030 4.065 -0.035 RESID 12 (Q): C 178.800 178.800 178.707 0.093 RESID 12 (Q): CA 59.800 59.800 59.088 0.712 RESID 12 (Q): CB 29.000 29.000 28.675 0.325 RESID 12 (Q): H 7.740 7.740 8.142 -0.402 RESID 13 (T): N 113.600 113.600 112.248 1.352 RESID 13 (T): HA 4.020 4.020 3.965 0.055 RESID 13 (T): C 177.600 177.600 177.055 0.545 RESID 13 (T): CA 66.100 66.100 65.915 0.186 RESID 13 (T): CB 68.400 68.400 68.673 -0.273 RESID 13 (T): H 7.910 7.910 7.848 0.062 RESID 14 (S): N 118.100 118.100 118.018 0.082 RESID 14 (S): HA 4.330 4.330 4.207 0.123 RESID 14 (S): C 175.900 175.900 176.362 -0.462 RESID 14 (S): CA 63.400 63.400 61.684 1.716 RESID 14 (S): CB 62.300 62.300 62.829 -0.529 RESID 14 (S): H 8.630 8.630 8.145 0.485 RESID 15 (F): N 122.400 122.400 120.882 1.518 RESID 15 (F): HA 4.260 4.260 4.576 -0.316 RESID 15 (F): C 178.900 178.900 177.947 0.953 RESID 15 (F): CA 62.200 62.200 59.868 2.332 RESID 15 (F): CB 40.000 40.000 37.998 2.002 RESID 15 (F): H 8.280 8.280 7.447 0.833 RESID 16 (Q): N 121.400 121.400 119.196 2.204 RESID 16 (Q): HA 3.970 3.970 4.113 -0.143 RESID 16 (Q): C 177.600 177.600 177.670 -0.070 RESID 16 (Q): CA 59.400 59.400 58.497 0.903 RESID 16 (Q): CB 28.100 28.100 28.344 -0.244 RESID 16 (Q): H 8.600 8.600 7.784 0.816 RESID 17 (K): N 117.000 117.000 117.168 -0.168 RESID 17 (K): HA 4.180 4.180 4.260 -0.080 RESID 17 (K): C 175.200 175.200 178.650 -3.450 RESID 17 (K): CA 58.800 58.800 58.389 0.411 RESID 17 (K): CB 33.300 33.300 32.387 0.913 RESID 17 (K): H 7.440 7.440 7.664 -0.224 RESID 18 (L): N 118.900 118.900 122.915 -4.015 RESID 18 (L): HA 4.440 4.440 4.849 -0.409 RESID 18 (L): C 173.600 173.600 178.339 -4.739 RESID 18 (L): CA 57.200 57.200 57.080 0.120 RESID 18 (L): CB 44.200 44.200 42.500 1.700 RESID 18 (L): H 7.510 7.510 8.022 -0.512 RESID 19 (S): N 110.200 110.200 113.182 -2.982 RESID 19 (S): HA 3.980 3.980 4.299 -0.319 RESID 19 (S): C 174.400 174.400 175.359 -0.959 RESID 19 (S): CA 59.500 59.500 61.447 -1.947 RESID 19 (S): CB 65.200 65.200 63.108 2.092 RESID 19 (S): H 7.860 7.860 8.122 -0.262 RESID 20 (E): N 120.500 120.500 117.088 3.412 RESID 20 (E): HA 4.530 4.530 4.498 0.032 RESID 20 (E): C 176.100 176.100 177.428 -1.328 RESID 20 (E): CA 55.400 55.400 56.019 -0.619 RESID 20 (E): CB 31.700 31.700 30.591 1.109 RESID 20 (E): H 7.990 7.990 7.424 0.566 RESID 21 (G): N 107.000 107.000 109.389 -2.389 RESID 21 (G): C 175.400 175.400 174.291 1.109 RESID 21 (G): CA 46.800 46.800 44.867 1.933 RESID 21 (G): H 8.480 8.480 8.353 0.127 RESID 22 (R): N 124.100 124.100 125.675 -1.575 RESID 22 (R): HA 4.130 4.130 4.622 -0.492 RESID 22 (R): C 175.900 175.900 177.075 -1.175 RESID 22 (R): CA 56.900 56.900 57.109 -0.209 RESID 22 (R): CB 29.900 29.900 31.487 -1.587 RESID 22 (R): H 8.680 8.680 8.836 -0.156 RESID 23 (K): N 117.800 117.800 115.139 2.661 RESID 23 (K): HA 3.950 3.950 4.515 -0.565 RESID 23 (K): C 176.200 176.200 177.481 -1.281 RESID 23 (K): CA 57.200 57.200 57.230 -0.030 RESID 23 (K): CB 29.900 29.900 32.130 -2.230 RESID 23 (K): H 8.130 8.130 8.322 -0.192 RESID 24 (E): N 117.900 117.900 118.355 -0.455 RESID 24 (E): HA 3.910 3.910 4.159 -0.249 RESID 24 (E): C 177.500 177.500 176.319 1.181 RESID 24 (E): CA 58.500 58.500 58.013 0.487 RESID 24 (E): CB 30.900 30.900 29.230 1.671 RESID 24 (E): H 8.170 8.170 8.537 -0.367 RESID 25 (Y): N 113.100 113.100 120.296 -7.196 RESID 25 (Y): HA 4.530 4.530 4.763 -0.233 RESID 25 (Y): C 173.600 173.600 173.965 -0.365 RESID 25 (Y): CA 55.300 55.300 56.391 -1.091 RESID 25 (Y): CB 40.200 40.200 40.603 -0.403 RESID 25 (Y): H 6.950 6.950 7.744 -0.794 RESID 26 (R): N 120.500 120.500 116.457 4.043 RESID 26 (R): HA 4.660 4.660 4.404 0.256 RESID 26 (R): C 174.600 174.600 173.903 0.697 RESID 26 (R): CA 54.000 54.000 54.352 -0.352 RESID 26 (R): CB 31.500 31.500 31.547 -0.048 RESID 26 (R): H 9.450 9.450 7.280 2.170 RESID 27 (Y): N 109.700 109.700 117.339 -7.639 RESID 27 (Y): HA 4.930 4.930 4.964 -0.034 RESID 27 (Y): C 172.700 172.700 174.322 -1.622 RESID 27 (Y): CA 56.200 56.200 57.162 -0.962 RESID 27 (Y): CB 40.800 40.800 39.759 1.041 RESID 27 (Y): H 7.450 7.450 7.434 0.016 RESID 28 (I): N 117.400 117.400 120.740 -3.340 RESID 28 (I): HA 4.780 4.780 4.538 0.242 RESID 28 (I): C 174.400 174.400 174.193 0.207 RESID 28 (I): CA 60.200 60.200 59.460 0.740 RESID 28 (I): CB 43.300 43.300 42.947 0.353 RESID 28 (I): H 8.750 8.750 8.079 0.671 RESID 29 (I): N 125.100 125.100 122.052 3.048 RESID 29 (I): HA 4.670 4.670 5.508 -0.838 RESID 29 (I): C 174.600 174.600 174.294 0.306 RESID 29 (I): CA 60.800 60.800 59.414 1.386 RESID 29 (I): CB 40.500 40.500 39.390 1.110 RESID 29 (I): H 9.180 9.180 8.047 1.133 RESID 30 (F): N 126.100 126.100 127.209 -1.109 RESID 30 (F): HA 5.760 5.760 5.715 0.045 RESID 30 (F): C 174.100 174.100 175.178 -1.078 RESID 30 (F): CA 55.900 55.900 56.971 -1.071 RESID 30 (F): CB 42.300 42.300 42.786 -0.486 RESID 30 (F): H 9.650 9.650 8.998 0.652 RESID 31 (K): N 118.900 118.900 119.534 -0.634 RESID 31 (K): HA 5.320 5.320 5.202 0.118 RESID 31 (K): C 173.000 173.000 174.683 -1.683 RESID 31 (K): CA 53.800 53.800 54.642 -0.842 RESID 31 (K): CB 38.100 38.100 36.844 1.256 RESID 31 (K): H 8.990 8.990 9.371 -0.382 RESID 32 (I): N 120.500 120.500 122.831 -2.331 RESID 32 (I): HA 4.780 4.780 4.477 0.303 RESID 32 (I): C 175.200 175.200 173.607 1.593 RESID 32 (I): CA 60.700 60.700 59.788 0.912 RESID 32 (I): CB 41.300 41.300 39.683 1.617 RESID 32 (I): H 8.420 8.420 8.299 0.121 RESID 33 (D): N 130.100 130.100 128.652 1.448 RESID 33 (D): HA 4.880 4.880 4.645 0.235 RESID 33 (D): C 175.300 175.300 176.270 -0.970 RESID 33 (D): CA 53.500 53.500 53.333 0.167 RESID 33 (D): CB 44.500 44.500 43.305 1.195 RESID 33 (D): H 9.270 9.270 8.295 0.975 RESID 34 (E): N 123.600 123.600 123.304 0.296 RESID 34 (E): HA 3.730 3.730 4.258 -0.528 RESID 34 (E): C 175.000 175.000 177.379 -2.379 RESID 34 (E): CA 58.200 58.200 57.813 0.387 RESID 34 (E): CB 27.500 27.500 29.968 -2.468 RESID 34 (E): H 9.040 9.040 8.798 0.242 RESID 35 (N): N 114.200 114.200 117.678 -3.478 RESID 35 (N): HA 4.380 4.380 4.649 -0.269 RESID 35 (N): C 173.500 173.500 174.754 -1.254 RESID 35 (N): CA 53.700 53.700 54.743 -1.043 RESID 35 (N): CB 38.500 38.500 39.887 -1.387 RESID 35 (N): H 8.570 8.570 8.824 -0.254 RESID 36 (K): N 118.400 118.400 119.848 -1.448 RESID 36 (K): HA 5.340 5.340 4.505 0.835 RESID 36 (K): C 174.900 174.900 175.502 -0.602 RESID 36 (K): CA 54.500 54.500 54.660 -0.160 RESID 36 (K): CB 36.100 36.100 34.285 1.815 RESID 36 (K): H 7.750 7.750 7.590 0.160 RESID 37 (V): N 122.900 122.900 122.555 0.345 RESID 37 (V): HA 4.550 4.550 4.500 0.050 RESID 37 (V): C 174.600 174.600 174.456 0.144 RESID 37 (V): CA 62.000 62.000 61.315 0.685 RESID 37 (V): CB 32.300 32.300 29.903 2.397 RESID 37 (V): H 8.790 8.790 8.787 0.003 RESID 38 (I): N 119.600 119.600 125.709 -6.109 RESID 38 (I): HA 4.880 4.880 4.916 -0.036 RESID 38 (I): C 176.200 176.200 174.399 1.801 RESID 38 (I): CA 59.300 59.300 58.712 0.588 RESID 38 (I): CB 42.800 42.800 42.565 0.235 RESID 38 (I): H 9.230 9.230 8.187 1.043 RESID 39 (V): N 121.300 121.300 127.660 -6.360 RESID 39 (V): HA 3.850 3.850 4.348 -0.498 RESID 39 (V): C 175.300 175.300 175.563 -0.263 RESID 39 (V): CA 63.900 63.900 62.788 1.112 RESID 39 (V): CB 32.100 32.100 30.122 1.978 RESID 39 (V): H 9.070 9.070 8.725 0.345 RESID 40 (E): N 131.200 131.200 128.369 2.831 RESID 40 (E): HA 4.270 4.270 4.687 -0.417 RESID 40 (E): C 176.000 176.000 174.551 1.449 RESID 40 (E): CA 57.200 57.200 54.837 2.363 RESID 40 (E): CB 32.300 32.300 33.265 -0.965 RESID 40 (E): H 9.230 9.230 8.274 0.956 RESID 41 (A): N 118.100 118.100 126.905 -8.805 RESID 41 (A): HA 4.440 4.440 4.543 -0.103 RESID 41 (A): C 173.300 173.300 175.928 -2.628 RESID 41 (A): CA 52.000 52.000 50.634 1.366 RESID 41 (A): CB 21.800 21.800 20.031 1.769 RESID 41 (A): H 7.670 7.670 8.469 -0.799 RESID 42 (A): N 127.600 127.600 124.518 3.082 RESID 42 (A): HA 4.520 4.520 4.631 -0.111 RESID 42 (A): C 174.900 174.900 174.721 0.179 RESID 42 (A): CA 51.700 51.700 50.655 1.045 RESID 42 (A): CB 19.100 19.100 22.131 -3.031 RESID 42 (A): H 8.480 8.480 8.476 0.004 RESID 43 (V): N 124.900 124.900 116.910 7.990 RESID 43 (V): HA 4.350 4.350 4.336 0.014 RESID 43 (V): C 176.100 176.100 175.810 0.290 RESID 43 (V): CA 62.100 62.100 61.316 0.784 RESID 43 (V): CB 34.300 34.300 33.060 1.240 RESID 43 (V): H 7.820 7.820 8.268 -0.448 RESID 44 (T): N 119.400 119.400 112.415 6.985 RESID 44 (T): HA 4.800 4.800 4.427 0.373 RESID 44 (T): C 174.300 174.300 175.519 -1.219 RESID 44 (T): CA 60.300 60.300 61.233 -0.933 RESID 44 (T): CB 71.200 71.200 70.413 0.787 RESID 44 (T): H 8.670 8.670 8.004 0.666 RESID 45 (Q): N 119.800 119.800 120.445 -0.645 RESID 45 (Q): HA 4.010 4.010 4.241 -0.231 RESID 45 (Q): C 179.600 179.600 177.638 1.962 RESID 45 (Q): CA 59.000 59.000 57.919 1.081 RESID 45 (Q): CB 27.600 27.600 28.698 -1.098 RESID 45 (Q): H 8.660 8.660 9.218 -0.558 RESID 46 (D): N 117.300 117.300 120.488 -3.188 RESID 46 (D): HA 4.390 4.390 4.260 0.130 RESID 46 (D): C 178.900 178.900 177.007 1.893 RESID 46 (D): CA 57.100 57.100 57.113 -0.013 RESID 46 (D): CB 40.800 40.800 40.325 0.475 RESID 46 (D): H 8.430 8.430 8.132 0.298 RESID 47 (Q): N 118.900 118.900 117.788 1.112 RESID 47 (Q): HA 4.030 4.030 4.324 -0.294 RESID 47 (Q): C 178.000 178.000 177.633 0.367 RESID 47 (Q): CA 57.800 57.800 57.820 -0.020 RESID 47 (Q): CB 29.100 29.100 28.332 0.768 RESID 47 (Q): H 7.830 7.830 7.708 0.122 RESID 48 (L): N 118.100 118.100 118.433 -0.333 RESID 48 (L): HA 4.180 4.180 4.356 -0.176 RESID 48 (L): C 177.600 177.600 177.791 -0.191 RESID 48 (L): CA 56.300 56.300 55.011 1.289 RESID 48 (L): CB 43.100 43.100 41.901 1.199 RESID 48 (L): H 7.560 7.560 7.607 -0.047 RESID 49 (G): N 105.600 105.600 108.044 -2.444 RESID 49 (G): C 174.700 174.700 174.291 0.409 RESID 49 (G): CA 47.000 47.000 45.450 1.550 RESID 49 (G): H 7.570 7.570 7.946 -0.376 RESID 50 (I): N 117.700 117.700 121.611 -3.911 RESID 50 (I): HA 4.340 4.340 4.429 -0.089 RESID 50 (I): C 176.500 176.500 174.926 1.574 RESID 50 (I): CA 59.900 59.900 59.735 0.165 RESID 50 (I): CB 38.900 38.900 41.469 -2.569 RESID 50 (I): H 7.940 7.940 8.099 -0.159 RESID 51 (T): N 117.500 117.500 120.182 -2.682 RESID 51 (T): HA 4.420 4.420 4.245 0.175 RESID 51 (T): C 174.900 174.900 176.167 -1.267 RESID 51 (T): CA 61.700 61.700 63.036 -1.336 RESID 51 (T): CB 69.900 69.900 69.618 0.283 RESID 51 (T): H 8.480 8.480 8.424 0.056 RESID 52 (G): N 111.200 111.200 111.640 -0.440 RESID 52 (G): C 172.700 172.700 174.025 -1.325 RESID 52 (G): CA 44.600 44.600 46.785 -2.184 RESID 52 (G): H 8.080 8.080 8.881 -0.801 RESID 53 (D): N 120.800 120.800 118.369 2.431 RESID 53 (D): HA 4.660 4.660 4.623 0.037 RESID 53 (D): C 177.800 177.800 175.050 2.750 RESID 53 (D): CA 53.900 53.900 54.460 -0.560 RESID 53 (D): CB 42.700 42.700 41.938 0.762 RESID 53 (D): H 8.490 8.490 8.111 0.379 RESID 54 (D): N 124.100 124.100 119.809 4.291 RESID 54 (D): HA 4.630 4.630 4.495 0.135 RESID 54 (D): C 177.100 177.100 176.553 0.547 RESID 54 (D): CA 56.600 56.600 55.206 1.394 RESID 54 (D): CB 42.800 42.800 41.679 1.121 RESID 54 (D): H 8.500 8.500 8.564 -0.064 RESID 55 (Y): N 114.900 114.900 119.935 -5.035 RESID 55 (Y): HA 4.560 4.560 4.114 0.446 RESID 55 (Y): C 178.900 178.900 177.338 1.562 RESID 55 (Y): CA 62.400 62.400 62.181 0.219 RESID 55 (Y): CB 37.300 37.300 38.166 -0.866 RESID 55 (Y): H 8.350 8.350 8.361 -0.011 RESID 56 (D): N 119.600 119.600 115.785 3.815 RESID 56 (D): HA 4.560 4.560 4.514 0.046 RESID 56 (D): C 177.300 177.300 176.688 0.612 RESID 56 (D): CA 57.200 57.200 56.034 1.166 RESID 56 (D): CB 40.600 40.600 40.889 -0.289 RESID 56 (D): H 8.320 8.320 8.378 -0.058 RESID 57 (D): N 116.600 116.600 119.276 -2.676 RESID 57 (D): HA 4.940 4.940 4.689 0.251 RESID 57 (D): C 178.100 178.100 177.717 0.383 RESID 57 (D): CA 52.400 52.400 55.540 -3.140 RESID 57 (D): CB 41.100 41.100 41.988 -0.888 RESID 57 (D): H 7.740 7.740 7.743 -0.003 RESID 58 (S): N 117.600 117.600 114.940 2.660 RESID 58 (S): HA 4.800 4.800 4.568 0.232 RESID 58 (S): C 174.600 174.600 174.900 -0.300 RESID 58 (S): CA 60.200 60.200 59.567 0.633 RESID 58 (S): CB 63.000 63.000 64.571 -1.571 RESID 58 (S): H 8.130 8.130 8.026 0.104 RESID 59 (S): N 105.400 105.400 113.502 -8.102 RESID 59 (S): HA 4.580 4.580 4.276 0.304 RESID 59 (S): C 173.200 173.200 173.831 -0.631 RESID 59 (S): CA 60.500 60.500 60.508 -0.008 RESID 59 (S): CB 66.100 66.100 62.128 3.972 RESID 59 (S): H 9.010 9.010 8.246 0.764 RESID 60 (K): N 123.100 123.100 119.288 3.812 RESID 60 (K): HA 4.080 4.080 4.731 -0.651 RESID 60 (K): C 176.500 176.500 176.817 -0.317 RESID 60 (K): CA 61.000 61.000 57.491 3.509 RESID 60 (K): CB 32.800 32.800 33.206 -0.406 RESID 60 (K): H 7.450 7.450 7.929 -0.479 RESID 61 (A): N 120.700 120.700 123.623 -2.923 RESID 61 (A): HA 4.130 4.130 4.298 -0.168 RESID 61 (A): C 181.800 181.800 178.537 3.263 RESID 61 (A): CA 55.500 55.500 54.489 1.011 RESID 61 (A): CB 17.900 17.900 18.254 -0.354 RESID 61 (A): H 8.800 8.800 8.121 0.679 RESID 62 (A): N 119.900 119.900 121.188 -1.288 RESID 62 (A): HA 4.040 4.040 3.592 0.448 RESID 62 (A): C 178.600 178.600 179.026 -0.426 RESID 62 (A): CA 55.400 55.400 54.305 1.095 RESID 62 (A): CB 19.700 19.700 17.628 2.072 RESID 62 (A): H 8.760 8.760 7.823 0.937 RESID 63 (F): N 120.400 120.400 115.581 4.819 RESID 63 (F): HA 3.660 3.660 4.419 -0.759 RESID 63 (F): C 177.300 177.300 177.562 -0.262 RESID 63 (F): CA 62.200 62.200 61.058 1.142 RESID 63 (F): CB 39.600 39.600 38.597 1.003 RESID 63 (F): H 9.380 9.380 7.702 1.678 RESID 64 (D): N 119.700 119.700 119.995 -0.295 RESID 64 (D): HA 4.410 4.410 4.379 0.031 RESID 64 (D): C 180.200 180.200 178.146 2.054 RESID 64 (D): CA 57.700 57.700 57.769 -0.069 RESID 64 (D): CB 39.600 39.600 40.339 -0.739 RESID 64 (D): H 9.180 9.180 7.797 1.383 RESID 65 (K): N 119.800 119.800 118.337 1.463 RESID 65 (K): HA 4.080 4.080 4.168 -0.088 RESID 65 (K): C 179.100 179.100 178.188 0.912 RESID 65 (K): CA 59.600 59.600 57.708 1.892 RESID 65 (K): CB 32.500 32.500 31.325 1.175 RESID 65 (K): H 7.420 7.420 7.491 -0.071 RESID 66 (F): N 123.400 123.400 120.092 3.308 RESID 66 (F): HA 4.340 4.340 4.194 0.146 RESID 66 (F): C 175.900 175.900 177.554 -1.654 RESID 66 (F): CA 59.900 59.900 60.819 -0.918 RESID 66 (F): CB 38.300 38.300 38.735 -0.435 RESID 66 (F): H 8.000 8.000 7.352 0.648 RESID 67 (V): N 120.200 120.200 118.422 1.778 RESID 67 (V): HA 2.600 2.600 3.857 -1.257 RESID 67 (V): C 177.700 177.700 177.253 0.447 RESID 67 (V): CA 67.100 67.100 64.822 2.278 RESID 67 (V): CB 31.700 31.700 31.587 0.113 RESID 67 (V): H 8.500 8.500 7.691 0.809 RESID 68 (E): N 118.300 118.300 119.677 -1.377 RESID 68 (E): HA 3.800 3.800 4.125 -0.325 RESID 68 (E): C 178.800 178.800 178.181 0.619 RESID 68 (E): CA 59.500 59.500 58.761 0.738 RESID 68 (E): CB 29.400 29.400 29.454 -0.054 RESID 68 (E): H 7.510 7.510 7.633 -0.123 RESID 69 (D): N 121.400 121.400 119.779 1.621 RESID 69 (D): HA 4.360 4.360 4.590 -0.230 RESID 69 (D): C 178.100 178.100 178.309 -0.209 RESID 69 (D): CA 56.500 56.500 56.678 -0.178 RESID 69 (D): CB 40.900 40.900 40.924 -0.024 RESID 69 (D): H 7.750 7.750 7.639 0.111 RESID 70 (V): N 117.600 117.600 120.664 -3.064 RESID 70 (V): HA 3.050 3.050 3.750 -0.700 RESID 70 (V): C 179.900 179.900 176.572 3.328 RESID 70 (V): CA 67.500 67.500 65.153 2.348 RESID 70 (V): CB 32.400 32.400 31.921 0.479 RESID 70 (V): H 8.230 8.230 7.532 0.698 RESID 71 (K): N 120.900 120.900 118.031 2.869 RESID 71 (K): HA 3.450 3.450 3.940 -0.490 RESID 71 (K): C 177.700 177.700 178.077 -0.377 RESID 71 (K): CA 61.900 61.900 58.889 3.011 RESID 71 (K): CB 32.400 32.400 30.902 1.498 RESID 71 (K): H 8.900 8.900 8.128 0.772 RESID 72 (S): N 114.200 114.200 116.669 -2.469 RESID 72 (S): HA 4.340 4.340 4.169 0.171 RESID 72 (S): C 178.300 178.300 176.055 2.245 RESID 72 (S): CA 61.500 61.500 61.810 -0.310 RESID 72 (S): CB 63.000 63.000 63.081 -0.081 RESID 72 (S): H 8.000 8.000 8.044 -0.044 RESID 73 (R): N 119.700 119.700 117.014 2.686 RESID 73 (R): HA 4.160 4.160 4.171 -0.011 RESID 73 (R): C 177.000 177.000 176.858 0.142 RESID 73 (R): CA 58.700 58.700 58.368 0.332 RESID 73 (R): CB 30.300 30.300 30.118 0.182 RESID 73 (R): H 8.430 8.430 7.983 0.447 RESID 74 (T): N 103.500 103.500 112.821 -9.321 RESID 74 (T): HA 4.210 4.210 4.485 -0.275 RESID 74 (T): C 173.500 173.500 174.519 -1.019 RESID 74 (T): CA 60.300 60.300 63.429 -3.129 RESID 74 (T): CB 70.100 70.100 70.522 -0.422 RESID 74 (T): H 7.400 7.400 7.816 -0.416 RESID 75 (D): N 121.300 121.300 120.769 0.531 RESID 75 (D): HA 4.280 4.280 4.582 -0.302 RESID 75 (D): C 176.500 176.500 176.190 0.310 RESID 75 (D): CA 55.300 55.300 55.255 0.045 RESID 75 (D): CB 38.400 38.400 41.965 -3.564 RESID 75 (D): H 7.900 7.900 8.522 -0.622 RESID 76 (N): N 116.400 116.400 117.713 -1.313 RESID 76 (N): HA 4.000 4.000 4.734 -0.734 RESID 76 (N): C 173.600 173.600 174.888 -1.288 RESID 76 (N): CA 54.000 54.000 52.881 1.119 RESID 76 (N): CB 36.600 36.600 40.145 -3.546 RESID 76 (N): H 9.070 9.070 7.449 1.621 RESID 77 (L): N 112.300 112.300 117.758 -5.458 RESID 77 (L): HA 3.670 3.670 4.500 -0.830 RESID 77 (L): C 175.200 175.200 176.779 -1.579 RESID 77 (L): CA 55.900 55.900 54.445 1.455 RESID 77 (L): CB 37.900 37.900 41.501 -3.601 RESID 77 (L): H 7.840 7.840 8.237 -0.397 RESID 78 (T): N 106.000 106.000 117.605 -11.605 RESID 78 (T): HA 4.220 4.220 4.323 -0.103 RESID 78 (T): C 172.200 172.200 174.045 -1.845 RESID 78 (T): CA 60.600 60.600 63.006 -2.406 RESID 78 (T): CB 69.300 69.300 68.253 1.047 RESID 78 (T): H 8.240 8.240 8.383 -0.143 RESID 79 (D): N 118.600 118.600 124.323 -5.723 RESID 79 (D): HA 4.730 4.730 4.655 0.075 RESID 79 (D): C 173.000 173.000 174.422 -1.422 RESID 79 (D): CA 51.500 51.500 52.349 -0.849 RESID 79 (D): CB 44.300 44.300 43.079 1.221 RESID 79 (D): H 7.490 7.490 7.885 -0.395 RESID 80 (C): N 115.900 115.900 120.839 -4.939 RESID 80 (C): HA 4.470 4.470 4.381 0.089 RESID 80 (C): C 174.000 174.000 173.429 0.571 RESID 80 (C): CA 56.300 56.300 58.592 -2.292 RESID 80 (C): CB 29.500 29.500 29.063 0.437 RESID 80 (C): H 8.480 8.480 8.332 0.148 RESID 81 (R): N 115.600 115.600 127.391 -11.791 RESID 81 (R): HA 4.680 4.680 4.984 -0.304 RESID 81 (R): C 175.500 175.500 173.781 1.719 RESID 81 (R): CA 54.200 54.200 54.378 -0.178 RESID 81 (R): CB 39.000 39.000 34.754 4.246 RESID 81 (R): H 8.380 8.380 7.829 0.551 RESID 82 (Y): N 114.200 114.200 121.038 -6.838 RESID 82 (Y): HA 5.780 5.780 4.853 0.927 RESID 82 (Y): C 175.200 175.200 174.419 0.781 RESID 82 (Y): CA 55.200 55.200 56.111 -0.911 RESID 82 (Y): CB 42.200 42.200 41.584 0.616 RESID 82 (Y): H 8.170 8.170 9.115 -0.945 RESID 83 (A): N 121.300 121.300 125.308 -4.008 RESID 83 (A): HA 5.730 5.730 4.895 0.835 RESID 83 (A): C 175.900 175.900 175.195 0.705 RESID 83 (A): CA 52.000 52.000 50.678 1.322 RESID 83 (A): CB 24.300 24.300 20.942 3.358 RESID 83 (A): H 8.780 8.780 8.275 0.505 RESID 84 (V): N 111.700 111.700 123.461 -11.761 RESID 84 (V): HA 6.180 6.180 4.749 1.431 RESID 84 (V): C 176.900 176.900 174.961 1.939 RESID 84 (V): CA 58.800 58.800 61.610 -2.810 RESID 84 (V): CB 35.600 35.600 33.782 1.819 RESID 84 (V): H 9.150 9.150 8.050 1.100 RESID 85 (F): N 121.600 121.600 121.084 0.516 RESID 85 (F): HA 4.710 4.710 5.125 -0.415 RESID 85 (F): C 176.500 176.500 173.193 3.307 RESID 85 (F): CA 57.200 57.200 56.602 0.598 RESID 85 (F): CB 43.900 43.900 41.465 2.435 RESID 85 (F): H 8.780 8.780 7.765 1.015 RESID 86 (D): N 126.700 126.700 119.538 7.162 RESID 86 (D): HA 4.830 4.830 4.877 -0.047 RESID 86 (D): C 171.800 171.800 174.519 -2.719 RESID 86 (D): CA 54.300 54.300 53.341 0.959 RESID 86 (D): CB 40.300 40.300 43.358 -3.058 RESID 86 (D): H 7.490 7.490 8.492 -1.002 RESID 87 (F): N 135.000 135.000 121.987 13.013 RESID 87 (F): HA 3.980 3.980 4.678 -0.698 RESID 87 (F): C 173.600 173.600 174.179 -0.579 RESID 87 (F): CA 59.700 59.700 56.898 2.802 RESID 87 (F): CB 42.900 42.900 42.673 0.227 RESID 87 (F): H 9.600 9.600 9.033 0.567 RESID 88 (K): N 127.700 127.700 128.242 -0.542 RESID 88 (K): HA 5.260 5.260 4.644 0.616 RESID 88 (K): C 176.200 176.200 175.013 1.187 RESID 88 (K): CA 55.500 55.500 56.043 -0.543 RESID 88 (K): CB 33.100 33.100 31.723 1.377 RESID 88 (K): H 7.550 7.550 8.087 -0.537 RESID 89 (F): N 119.700 119.700 122.533 -2.833 RESID 89 (F): HA 5.290 5.290 4.735 0.555 RESID 89 (F): C 172.100 172.100 173.613 -1.513 RESID 89 (F): CA 56.300 56.300 55.384 0.916 RESID 89 (F): CB 40.200 40.200 41.968 -1.768 RESID 89 (F): H 9.600 9.600 8.871 0.729 RESID 90 (T): N 111.800 111.800 111.088 0.712 RESID 90 (T): HA 5.170 5.170 5.145 0.025 RESID 90 (T): C 174.100 174.100 174.137 -0.037 RESID 90 (T): CA 60.500 60.500 60.389 0.111 RESID 90 (T): CB 71.200 71.200 71.915 -0.715 RESID 90 (T): H 8.170 8.170 8.076 0.094 RESID 91 (C): N 121.300 121.300 123.194 -1.894 RESID 91 (C): HA 4.880 4.880 4.709 0.171 RESID 91 (C): C 173.600 173.600 174.579 -0.979 RESID 91 (C): CA 57.200 57.200 58.551 -1.351 RESID 91 (C): CB 30.300 30.300 29.516 0.784 RESID 91 (C): H 8.810 8.810 8.479 0.331 RESID 92 (S): N 120.800 120.800 120.600 0.200 RESID 92 (S): HA 4.180 4.180 4.288 -0.108 RESID 92 (S): C 173.600 173.600 174.689 -1.089 RESID 92 (S): CA 58.300 58.300 59.887 -1.587 RESID 92 (S): CB 64.000 64.000 63.816 0.184 RESID 92 (S): H 8.960 8.960 8.924 0.036 RESID 93 (R): N 123.600 123.600 126.249 -2.649 RESID 93 (R): HA 4.710 4.710 4.386 0.324 RESID 93 (R): C 176.300 176.300 174.974 1.326 RESID 93 (R): CA 54.800 54.800 56.150 -1.350 RESID 93 (R): CB 32.800 32.800 29.065 3.735 RESID 93 (R): H 8.140 8.140 8.644 -0.504 RESID 94 (V): N 124.700 124.700 127.155 -2.455 RESID 94 (V): HA 3.850 3.850 4.315 -0.465 RESID 94 (V): C 177.400 177.400 176.204 1.196 RESID 94 (V): CA 64.300 64.300 62.068 2.232 RESID 94 (V): CB 31.900 31.900 33.681 -1.781 RESID 94 (V): H 8.880 8.880 8.097 0.783 RESID 95 (G): N 115.100 115.100 118.231 -3.131 RESID 95 (G): C 174.100 174.100 173.397 0.703 RESID 95 (G): CA 45.800 45.800 45.478 0.322 RESID 95 (G): H 8.900 8.900 8.833 0.067 RESID 96 (A): N 123.000 123.000 124.017 -1.017 RESID 96 (A): HA 4.520 4.520 4.804 -0.284 RESID 96 (A): C 177.500 177.500 176.276 1.224 RESID 96 (A): CA 52.100 52.100 50.672 1.428 RESID 96 (A): CB 20.300 20.300 21.295 -0.995 RESID 96 (A): H 8.070 8.070 7.534 0.536 RESID 97 (G): N 107.800 107.800 105.663 2.137 RESID 97 (G): C 174.000 174.000 174.628 -0.628 RESID 97 (G): CA 45.300 45.300 44.275 1.025 RESID 97 (G): H 8.270 8.270 8.467 -0.197 RESID 98 (T): N 115.600 115.600 116.293 -0.693 RESID 98 (T): HA 4.720 4.720 4.566 0.154 RESID 98 (T): C 174.300 174.300 174.470 -0.170 RESID 98 (T): CA 61.900 61.900 62.897 -0.996 RESID 98 (T): CB 70.400 70.400 68.502 1.898 RESID 98 (T): H 8.330 8.330 8.201 0.129 RESID 99 (S): N 119.900 119.900 122.200 -2.300 RESID 99 (S): HA 4.660 4.660 4.418 0.242 RESID 99 (S): C 173.000 173.000 173.338 -0.338 RESID 99 (S): CA 57.700 57.700 59.015 -1.315 RESID 99 (S): CB 65.300 65.300 63.961 1.339 RESID 99 (S): H 8.760 8.760 8.233 0.527 RESID 100 (K): N 123.800 123.800 121.441 2.359 RESID 100 (K): HA 4.260 4.260 4.984 -0.724 RESID 100 (K): C 175.600 175.600 175.121 0.479 RESID 100 (K): CA 56.900 56.900 54.676 2.224 RESID 100 (K): CB 33.000 33.000 35.596 -2.596 RESID 100 (K): H 8.280 8.280 8.271 0.009 RESID 101 (M): N 123.200 123.200 122.255 0.945 RESID 101 (M): HA 4.510 4.510 4.499 0.011 RESID 101 (M): C 172.700 172.700 173.395 -0.695 RESID 101 (M): CA 54.600 54.600 55.055 -0.455 RESID 101 (M): CB 35.900 35.900 36.423 -0.523 RESID 101 (M): H 8.910 8.910 8.298 0.612 RESID 102 (D): N 119.000 119.000 122.140 -3.140 RESID 102 (D): HA 5.690 5.690 4.782 0.908 RESID 102 (D): C 175.600 175.600 174.868 0.732 RESID 102 (D): CA 52.500 52.500 53.600 -1.100 RESID 102 (D): CB 42.700 42.700 40.548 2.152 RESID 102 (D): H 8.030 8.030 8.362 -0.332 RESID 103 (K): N 122.100 122.100 124.306 -2.206 RESID 103 (K): HA 4.810 4.810 4.739 0.071 RESID 103 (K): C 174.400 174.400 175.304 -0.904 RESID 103 (K): CA 53.400 53.400 54.123 -0.723 RESID 103 (K): CB 36.500 36.500 35.644 0.856 RESID 103 (K): H 9.340 9.340 8.033 1.307 RESID 104 (I): N 123.500 123.500 126.847 -3.347 RESID 104 (I): HA 3.780 3.780 4.235 -0.455 RESID 104 (I): C 175.900 175.900 174.489 1.411 RESID 104 (I): CA 61.700 61.700 61.277 0.423 RESID 104 (I): CB 37.700 37.700 39.148 -1.448 RESID 104 (I): H 8.810 8.810 8.906 -0.096 RESID 105 (I): N 119.200 119.200 124.922 -5.722 RESID 105 (I): HA 5.310 5.310 4.550 0.760 RESID 105 (I): C 174.200 174.200 173.543 0.657 RESID 105 (I): CA 59.700 59.700 59.256 0.444 RESID 105 (I): CB 39.800 39.800 40.327 -0.527 RESID 105 (I): H 8.130 8.130 8.551 -0.421 RESID 106 (F): N 125.800 125.800 124.025 1.775 RESID 106 (F): HA 5.680 5.680 4.898 0.782 RESID 106 (F): C 173.500 173.500 173.376 0.124 RESID 106 (F): CA 56.000 56.000 56.526 -0.526 RESID 106 (F): CB 43.000 43.000 42.103 0.897 RESID 106 (F): H 9.570 9.570 8.811 0.759 RESID 107 (L): N 125.900 125.900 124.763 1.137 RESID 107 (L): HA 5.300 5.300 5.396 -0.096 RESID 107 (L): C 174.600 174.600 175.282 -0.682 RESID 107 (L): CA 53.300 53.300 52.540 0.760 RESID 107 (L): CB 44.400 44.400 44.174 0.226 RESID 107 (L): H 9.320 9.320 7.526 1.794 RESID 108 (Q): N 124.800 124.800 121.152 3.648 RESID 108 (Q): HA 4.670 4.670 4.664 0.006 RESID 108 (Q): C 173.900 173.900 175.544 -1.644 RESID 108 (Q): CA 55.500 55.500 55.103 0.397 RESID 108 (Q): CB 30.200 30.200 29.235 0.965 RESID 108 (Q): H 8.620 8.620 8.314 0.306 RESID 109 (I): N 128.400 128.400 125.686 2.714 RESID 109 (I): HA 4.340 4.340 4.369 -0.029 RESID 109 (I): C 173.800 173.800 175.586 -1.786 RESID 109 (I): CA 61.500 61.500 59.413 2.087 RESID 109 (I): CB 37.600 37.600 36.446 1.154 RESID 109 (I): H 8.550 8.550 8.349 0.201 RESID 110 (C): N 125.800 125.800 128.216 -2.416 RESID 110 (C): HA 5.340 5.340 4.943 0.397 RESID 110 (C): C 171.200 171.200 172.271 -1.071 RESID 110 (C): CA 54.400 54.400 55.213 -0.813 RESID 110 (C): CB 29.400 29.400 30.697 -1.296 RESID 110 (C): H 8.330 8.330 9.123 -0.793 RESID 111 (P): HA 4.470 4.470 4.585 -0.115 RESID 111 (P): CA 59.500 59.500 63.001 -3.501 RESID 112 (D): N 120.600 120.600 120.940 -0.340 RESID 112 (D): HA 4.260 4.260 4.514 -0.254 RESID 112 (D): C 177.400 177.400 177.801 -0.401 RESID 112 (D): CA 57.700 57.700 55.742 1.958 RESID 112 (D): CB 41.300 41.300 41.130 0.170 RESID 112 (D): H 8.390 8.390 8.704 -0.314 RESID 113 (G): N 103.400 103.400 108.490 -5.090 RESID 113 (G): C 174.500 174.500 173.483 1.017 RESID 113 (G): CA 45.500 45.500 44.947 0.553 RESID 113 (G): H 8.520 8.520 8.421 0.099 RESID 114 (A): N 122.000 122.000 123.965 -1.965 RESID 114 (A): HA 4.360 4.360 4.615 -0.255 RESID 114 (A): C 176.200 176.200 175.663 0.537 RESID 114 (A): CA 51.000 51.000 51.130 -0.130 RESID 114 (A): CB 20.500 20.500 20.964 -0.464 RESID 114 (A): H 7.560 7.560 7.667 -0.107 RESID 115 (S): N 115.900 115.900 116.365 -0.465 RESID 115 (S): HA 4.400 4.400 4.520 -0.120 RESID 115 (S): C 175.600 175.600 175.946 -0.346 RESID 115 (S): CA 57.700 57.700 58.778 -1.078 RESID 115 (S): CB 64.400 64.400 63.277 1.123 RESID 115 (S): H 8.620 8.620 8.526 0.094 RESID 116 (I): N 123.700 123.700 126.811 -3.111 RESID 116 (I): HA 4.740 4.740 3.821 0.919 RESID 116 (I): C 177.600 177.600 176.845 0.755 RESID 116 (I): CA 61.900 61.900 64.333 -2.433 RESID 116 (I): CB 37.800 37.800 38.364 -0.564 RESID 116 (I): H 8.810 8.810 8.725 0.085 RESID 117 (K): N 119.200 119.200 117.467 1.733 RESID 117 (K): HA 4.080 4.080 4.080 -0.000 RESID 117 (K): C 179.400 179.400 178.429 0.971 RESID 117 (K): CA 59.600 59.600 58.898 0.702 RESID 117 (K): CB 32.700 32.700 31.288 1.413 RESID 117 (K): H 8.140 8.140 8.283 -0.143 RESID 118 (K): N 118.700 118.700 119.698 -0.998 RESID 118 (K): HA 4.290 4.290 3.947 0.343 RESID 118 (K): C 178.700 178.700 178.540 0.160 RESID 118 (K): CA 58.500 58.500 57.357 1.143 RESID 118 (K): CB 32.500 32.500 31.501 0.999 RESID 118 (K): H 7.570 7.570 7.592 -0.022 RESID 119 (K): N 118.900 118.900 120.946 -2.046 RESID 119 (K): HA 4.340 4.340 4.172 0.168 RESID 119 (K): C 179.600 179.600 179.147 0.453 RESID 119 (K): CA 61.300 61.300 59.421 1.879 RESID 119 (K): CB 32.300 32.300 32.295 0.005 RESID 119 (K): H 8.450 8.450 7.636 0.814 RESID 120 (M): N 117.400 117.400 117.733 -0.333 RESID 120 (M): HA 4.290 4.290 4.339 -0.049 RESID 120 (M): C 179.500 179.500 177.880 1.620 RESID 120 (M): CA 59.100 59.100 58.766 0.334 RESID 120 (M): CB 32.400 32.400 33.227 -0.827 RESID 120 (M): H 8.420 8.420 7.462 0.958 RESID 121 (V): N 121.800 121.800 120.687 1.113 RESID 121 (V): HA 3.980 3.980 3.563 0.417 RESID 121 (V): C 179.200 179.200 178.181 1.019 RESID 121 (V): CA 66.200 66.200 67.370 -1.170 RESID 121 (V): CB 32.300 32.300 30.968 1.333 RESID 121 (V): H 8.000 8.000 7.576 0.424 RESID 122 (Y): N 121.300 121.300 117.941 3.359 RESID 122 (Y): HA 4.230 4.230 4.347 -0.117 RESID 122 (Y): C 180.700 180.700 178.037 2.663 RESID 122 (Y): CA 61.400 61.400 59.771 1.629 RESID 122 (Y): CB 38.300 38.300 36.899 1.401 RESID 122 (Y): H 8.610 8.610 7.917 0.693 RESID 123 (A): N 124.000 124.000 121.976 2.024 RESID 123 (A): HA 4.360 4.360 4.226 0.134 RESID 123 (A): C 180.800 180.800 180.033 0.767 RESID 123 (A): CA 55.800 55.800 54.583 1.217 RESID 123 (A): CB 18.200 18.200 18.312 -0.112 RESID 123 (A): H 8.760 8.760 7.878 0.882 RESID 124 (S): N 113.200 113.200 113.627 -0.427 RESID 124 (S): HA 4.340 4.340 4.413 -0.073 RESID 124 (S): C 176.400 176.400 175.908 0.492 RESID 124 (S): CA 61.500 61.500 60.068 1.432 RESID 124 (S): CB 63.300 63.300 62.574 0.726 RESID 124 (S): H 8.500 8.500 8.534 -0.034 RESID 125 (S): N 115.200 115.200 118.106 -2.906 RESID 125 (S): HA 4.460 4.460 4.489 -0.029 RESID 125 (S): C 173.100 173.100 175.204 -2.104 RESID 125 (S): CA 59.400 59.400 60.779 -1.379 RESID 125 (S): CB 63.400 63.400 63.330 0.071 RESID 125 (S): H 7.480 7.480 7.465 0.015 RESID 126 (A): N 122.600 122.600 124.756 -2.156 RESID 126 (A): HA 3.780 3.780 4.125 -0.345 RESID 126 (A): C 178.600 178.600 178.613 -0.013 RESID 126 (A): CA 54.900 54.900 54.597 0.303 RESID 126 (A): CB 18.700 18.700 18.066 0.634 RESID 126 (A): H 7.100 7.100 7.718 -0.618 RESID 127 (A): N 118.800 118.800 120.148 -1.348 RESID 127 (A): HA 3.860 3.860 3.912 -0.052 RESID 127 (A): C 179.700 179.700 178.845 0.855 RESID 127 (A): CA 55.200 55.200 54.795 0.404 RESID 127 (A): CB 17.700 17.700 18.139 -0.439 RESID 127 (A): H 8.480 8.480 7.914 0.566 RESID 128 (A): N 120.700 120.700 120.886 -0.186 RESID 128 (A): HA 3.990 3.990 4.002 -0.012 RESID 128 (A): C 180.600 180.600 178.914 1.686 RESID 128 (A): CA 55.100 55.100 55.206 -0.107 RESID 128 (A): CB 17.900 17.900 18.635 -0.735 RESID 128 (A): H 7.800 7.800 7.510 0.290 RESID 129 (I): N 114.900 114.900 115.255 -0.355 RESID 129 (I): HA 3.780 3.780 3.898 -0.118 RESID 129 (I): C 176.100 176.100 177.348 -1.248 RESID 129 (I): CA 63.300 63.300 63.066 0.234 RESID 129 (I): CB 37.200 37.200 37.498 -0.298 RESID 129 (I): H 7.180 7.180 7.296 -0.116 RESID 130 (K): N 122.400 122.400 121.172 1.228 RESID 130 (K): HA 3.870 3.870 3.329 0.541 RESID 130 (K): C 178.400 178.400 178.604 -0.204 RESID 130 (K): CA 61.100 61.100 59.838 1.262 RESID 130 (K): CB 31.500 31.500 32.140 -0.640 RESID 130 (K): H 7.870 7.870 8.182 -0.312 RESID 131 (T): N 113.000 113.000 114.671 -1.671 RESID 131 (T): HA 3.870 3.870 4.138 -0.268 RESID 131 (T): C 176.300 176.300 176.744 -0.444 RESID 131 (T): CA 65.900 65.900 66.106 -0.206 RESID 131 (T): CB 68.700 68.700 68.166 0.534 RESID 131 (T): H 8.000 8.000 7.836 0.164 RESID 132 (S): N 117.300 117.300 116.206 1.094 RESID 132 (S): HA 4.100 4.100 4.380 -0.280 RESID 132 (S): C 174.900 174.900 175.178 -0.278 RESID 132 (S): CA 61.900 61.900 61.201 0.699 RESID 132 (S): CB 63.300 63.300 63.186 0.114 RESID 132 (S): H 7.290 7.290 7.345 -0.055 RESID 133 (L): N 118.100 118.100 115.696 2.404 RESID 133 (L): HA 3.700 3.700 4.791 -1.091 RESID 133 (L): C 176.600 176.600 177.000 -0.400 RESID 133 (L): CA 56.300 56.300 55.557 0.743 RESID 133 (L): CB 40.400 40.400 42.519 -2.119 RESID 133 (L): H 7.330 7.330 7.208 0.122 RESID 134 (G): N 105.600 105.600 103.788 1.812 RESID 134 (G): C 174.800 174.800 174.210 0.590 RESID 134 (G): CA 45.300 45.300 45.614 -0.314 RESID 134 (G): H 7.420 7.420 8.250 -0.830 RESID 135 (T): N 116.600 116.600 115.099 1.501 RESID 135 (T): HA 3.870 3.870 3.851 0.019 RESID 135 (T): C 176.000 176.000 173.947 2.053 RESID 135 (T): CA 63.900 63.900 65.693 -1.793 RESID 135 (T): CB 68.600 68.600 67.740 0.860 RESID 135 (T): H 8.450 8.450 8.216 0.234 RESID 136 (G): N 109.300 109.300 108.656 0.644 RESID 136 (G): C 175.000 175.000 174.059 0.941 RESID 136 (G): CA 45.700 45.700 45.131 0.569 RESID 136 (G): H 8.720 8.720 7.975 0.745 RESID 137 (K): N 118.500 118.500 119.789 -1.289 RESID 137 (K): HA 4.500 4.500 4.353 0.147 RESID 137 (K): C 176.200 176.200 176.092 0.108 RESID 137 (K): CA 56.300 56.300 56.921 -0.621 RESID 137 (K): CB 34.100 34.100 32.589 1.511 RESID 137 (K): H 8.110 8.110 8.004 0.106 RESID 138 (I): N 111.400 111.400 113.944 -2.544 RESID 138 (I): HA 5.050 5.050 4.587 0.463 RESID 138 (I): C 174.700 174.700 174.524 0.176 RESID 138 (I): CA 59.500 59.500 58.523 0.977 RESID 138 (I): CB 41.600 41.600 41.396 0.204 RESID 138 (I): H 7.270 7.270 6.936 0.334 RESID 139 (L): N 124.600 124.600 124.364 0.236 RESID 139 (L): HA 4.690 4.690 4.516 0.174 RESID 139 (L): C 175.600 175.600 175.194 0.406 RESID 139 (L): CA 54.200 54.200 54.028 0.172 RESID 139 (L): CB 43.800 43.800 41.318 2.482 RESID 139 (L): H 8.450 8.450 8.107 0.343 RESID 140 (Q): N 123.500 123.500 124.029 -0.529 RESID 140 (Q): HA 5.350 5.350 5.456 -0.106 RESID 140 (Q): C 174.900 174.900 174.666 0.234 RESID 140 (Q): CA 55.800 55.800 53.443 2.357 RESID 140 (Q): CB 30.900 30.900 30.304 0.596 RESID 140 (Q): H 8.590 8.590 8.139 0.451 RESID 141 (F): N 120.500 120.500 122.901 -2.401 RESID 141 (F): HA 4.870 4.870 4.657 0.213 RESID 141 (F): C 174.700 174.700 173.985 0.715 RESID 141 (F): CA 57.300 57.300 57.165 0.135 RESID 141 (F): CB 42.800 42.800 43.761 -0.961 RESID 141 (F): H 9.280 9.280 8.349 0.931 RESID 142 (Q): N 123.700 123.700 123.859 -0.159 RESID 142 (Q): HA 4.880 4.880 4.879 0.001 RESID 142 (Q): C 174.900 174.900 174.780 0.120 RESID 142 (Q): CA 55.500 55.500 54.768 0.732 RESID 142 (Q): CB 30.200 30.200 30.542 -0.342 RESID 142 (Q): H 9.080 9.080 8.661 0.419 RESID 143 (V): N 120.900 120.900 121.197 -0.297 RESID 143 (V): HA 4.600 4.600 4.660 -0.060 RESID 143 (V): C 174.800 174.800 174.470 0.330 RESID 143 (V): CA 60.900 60.900 59.886 1.014 RESID 143 (V): CB 35.700 35.700 35.264 0.436 RESID 143 (V): H 8.560 8.560 9.062 -0.502 RESID 144 (S): N 120.500 120.500 117.016 3.484 RESID 144 (S): HA 4.740 4.740 4.735 0.005 RESID 144 (S): C 173.200 173.200 173.538 -0.338 RESID 144 (S): CA 58.200 58.200 58.711 -0.511 RESID 144 (S): CB 65.600 65.600 64.627 0.973 RESID 144 (S): H 9.640 9.640 8.717 0.923 RESID 145 (D): N 118.600 118.600 120.789 -2.189 RESID 145 (D): HA 4.700 4.700 4.809 -0.109 RESID 145 (D): C 175.500 175.500 176.551 -1.051 RESID 145 (D): CA 53.300 53.300 53.602 -0.302 RESID 145 (D): CB 44.100 44.100 42.260 1.840 RESID 145 (D): H 7.760 7.760 7.850 -0.090 RESID 146 (E): N 119.900 119.900 121.090 -1.190 RESID 146 (E): HA 3.780 3.780 4.230 -0.450 RESID 146 (E): C 177.800 177.800 177.335 0.465 RESID 146 (E): CA 59.700 59.700 58.969 0.731 RESID 146 (E): CB 29.800 29.800 28.758 1.042 RESID 146 (E): H 8.950 8.950 8.714 0.236 RESID 147 (S): N 116.700 116.700 116.711 -0.011 RESID 147 (S): HA 4.190 4.190 4.267 -0.077 RESID 147 (S): C 176.600 176.600 176.164 0.436 RESID 147 (S): CA 61.500 61.500 61.129 0.371 RESID 147 (S): CB 60.100 60.100 62.735 -2.635 RESID 147 (S): H 8.660 8.660 8.380 0.280 RESID 148 (E): N 120.300 120.300 120.339 -0.039 RESID 148 (E): HA 4.160 4.160 4.151 0.009 RESID 148 (E): C 176.200 176.200 176.870 -0.670 RESID 148 (E): CA 57.600 57.600 57.589 0.011 RESID 148 (E): CB 30.900 30.900 28.761 2.139 RESID 148 (E): H 7.940 7.940 8.190 -0.250 RESID 149 (M): N 116.000 116.000 116.938 -0.938 RESID 149 (M): HA 4.530 4.530 4.511 0.019 RESID 149 (M): C 173.000 173.000 176.066 -3.066 RESID 149 (M): CA 53.400 53.400 55.542 -2.142 RESID 149 (M): CB 32.900 32.900 33.382 -0.482 RESID 149 (M): H 7.500 7.500 7.474 0.026 RESID 150 (S): N 112.400 112.400 115.260 -2.860 RESID 150 (S): HA 4.710 4.710 4.607 0.103 RESID 150 (S): C 174.100 174.100 174.994 -0.894 RESID 150 (S): CA 56.900 56.900 56.586 0.314 RESID 150 (S): CB 65.300 65.300 64.557 0.743 RESID 150 (S): H 7.100 7.100 7.449 -0.349 RESID 151 (H): N 125.700 125.700 123.223 2.477 RESID 151 (H): HA 4.670 4.670 3.987 0.683 RESID 151 (H): C 175.900 175.900 176.720 -0.820 RESID 151 (H): CA 62.300 62.300 58.205 4.095 RESID 151 (H): CB 31.900 31.900 29.282 2.618 RESID 151 (H): H 9.510 9.510 8.694 0.816 RESID 152 (K): N 115.700 115.700 120.889 -5.189 RESID 152 (K): HA 3.690 3.690 3.653 0.037 RESID 152 (K): C 178.700 178.700 178.003 0.697 RESID 152 (K): CA 59.200 59.200 58.936 0.264 RESID 152 (K): CB 32.700 32.700 31.169 1.531 RESID 152 (K): H 8.380 8.380 7.894 0.486 RESID 153 (E): N 117.400 117.400 118.734 -1.334 RESID 153 (E): HA 4.070 4.070 4.240 -0.170 RESID 153 (E): C 179.100 179.100 178.216 0.884 RESID 153 (E): CA 58.500 58.500 57.095 1.405 RESID 153 (E): CB 29.300 29.300 29.946 -0.646 RESID 153 (E): H 7.360 7.360 8.077 -0.717 RESID 154 (L): N 121.200 121.200 122.173 -0.973 RESID 154 (L): HA 3.530 3.530 3.920 -0.390 RESID 154 (L): C 178.300 178.300 178.136 0.164 RESID 154 (L): CA 57.300 57.300 58.201 -0.901 RESID 154 (L): CB 40.500 40.500 41.858 -1.357 RESID 154 (L): H 7.730 7.730 7.359 0.371 RESID 155 (L): N 118.500 118.500 113.486 5.014 RESID 155 (L): HA 3.410 3.410 4.351 -0.941 RESID 155 (L): C 179.900 179.900 178.610 1.290 RESID 155 (L): CA 57.600 57.600 57.164 0.436 RESID 155 (L): CB 41.200 41.200 41.036 0.164 RESID 155 (L): H 8.350 8.350 7.524 0.826 RESID 156 (N): N 117.900 117.900 119.190 -1.290 RESID 156 (N): HA 4.360 4.360 4.524 -0.164 RESID 156 (N): C 178.000 178.000 177.161 0.839 RESID 156 (N): CA 56.300 56.300 56.230 0.070 RESID 156 (N): CB 38.400 38.400 38.500 -0.100 RESID 156 (N): H 7.750 7.750 7.809 -0.059 RESID 157 (K): N 119.800 119.800 119.154 0.646 RESID 157 (K): HA 4.080 4.080 4.215 -0.135 RESID 157 (K): C 179.800 179.800 178.374 1.426 RESID 157 (K): CA 59.100 59.100 58.513 0.587 RESID 157 (K): CB 32.500 32.500 31.546 0.954 RESID 157 (K): H 7.770 7.770 7.950 -0.180 RESID 158 (L): N 120.900 120.900 121.464 -0.564 RESID 158 (L): HA 3.950 3.950 4.034 -0.084 RESID 158 (L): C 179.000 179.000 178.223 0.777 RESID 158 (L): CA 57.800 57.800 57.315 0.485 RESID 158 (L): CB 41.200 41.200 41.352 -0.152 RESID 158 (L): H 8.200 8.200 7.454 0.746 RESID 159 (G): N 106.500 106.500 105.930 0.570 RESID 159 (G): C 176.300 176.300 176.036 0.264 RESID 159 (G): CA 46.900 46.900 46.751 0.149 RESID 159 (G): H 8.290 8.290 7.538 0.752 RESID 160 (E): N 120.700 120.700 122.387 -1.687 RESID 160 (E): HA 4.070 4.070 4.164 -0.094 RESID 160 (E): C 177.800 177.800 179.356 -1.556 RESID 160 (E): CA 58.300 58.300 59.166 -0.866 RESID 160 (E): CB 30.000 30.000 29.687 0.313 RESID 160 (E): H 7.850 7.850 7.997 -0.147 RESID 161 (K): N 118.100 118.100 117.572 0.528 RESID 161 (K): HA 4.070 4.070 4.140 -0.070 RESID 161 (K): C 177.600 177.600 177.781 -0.181 RESID 161 (K): CA 57.800 57.800 57.119 0.681 RESID 161 (K): CB 33.200 33.200 32.105 1.095 RESID 161 (K): H 7.660 7.660 7.930 -0.270 RESID 162 (Y): N 115.400 115.400 118.116 -2.716 RESID 162 (Y): HA 4.750 4.750 4.395 0.355 RESID 162 (Y): C 176.000 176.000 175.919 0.081 RESID 162 (Y): CA 59.000 59.000 59.150 -0.150 RESID 162 (Y): CB 39.800 39.800 40.522 -0.722 RESID 162 (Y): H 8.090 8.090 7.583 0.507 RESID 163 (G): N 109.000 109.000 104.888 4.112 RESID 163 (G): C 173.500 173.500 174.263 -0.763 RESID 163 (G): CA 45.500 45.500 44.748 0.751 RESID 163 (G): H 8.090 8.090 7.619 0.471 RESID 164 (D): N 120.100 120.100 120.215 -0.115 RESID 164 (D): HA 4.640 4.640 4.409 0.231 RESID 164 (D): C 175.300 175.300 174.263 1.037 RESID 164 (D): CA 54.600 54.600 57.530 -2.930 RESID 164 (D): CB 41.700 41.700 40.443 1.257 RESID 164 (D): H 8.320 8.320 8.718 -0.398 N HA C CA CB H RESID 3 (S): ----- -0.671 ----- -3.984 -2.597 ----- RESID 4 (G): 1.866 ----- -0.973 -0.376 ----- -0.021 RESID 5 (V): 0.404 0.230 -1.193 -1.580 0.455 0.172 RESID 6 (M): -5.792 0.194 -0.694 -1.147 3.710 -0.770 RESID 7 (V): -3.347 0.060 0.124 -0.094 0.843 0.473 RESID 8 (D): 1.316 -0.165 -0.031 2.731 2.190 0.224 RESID 9 (P): ----- 0.242 ----- -1.715 ----- ----- RESID 10 (D): -1.928 0.263 0.615 -0.460 -0.239 -0.009 RESID 11 (V): 2.873 0.154 -1.132 0.868 -0.449 0.598 RESID 12 (Q): -0.269 -0.035 0.093 0.712 0.325 -0.402 RESID 13 (T): 1.352 0.055 0.545 0.186 -0.273 0.062 RESID 14 (S): 0.082 0.123 -0.462 1.716 -0.529 0.485 RESID 15 (F): 1.518 -0.316 0.953 2.332 2.002 0.833 RESID 16 (Q): 2.204 -0.143 -0.070 0.903 -0.244 0.816 RESID 17 (K): -0.168 -0.080 -3.450 0.411 0.913 -0.224 RESID 18 (L): -4.015 -0.409 -4.739 0.120 1.700 -0.512 RESID 19 (S): -2.982 -0.319 -0.959 -1.947 2.092 -0.262 RESID 20 (E): 3.412 0.032 -1.328 -0.619 1.109 0.566 RESID 21 (G): -2.389 ----- 1.109 1.933 ----- 0.127 RESID 22 (R): -1.575 -0.492 -1.175 -0.209 -1.587 -0.156 RESID 23 (K): 2.661 -0.565 -1.281 -0.030 -2.230 -0.192 RESID 24 (E): -0.455 -0.249 1.181 0.487 1.671 -0.367 RESID 25 (Y): -7.196 -0.233 -0.365 -1.091 -0.403 -0.794 RESID 26 (R): 4.043 0.256 0.697 -0.352 -0.048 2.170 RESID 27 (Y): -7.639 -0.034 -1.622 -0.962 1.041 0.016 RESID 28 (I): -3.340 0.242 0.207 0.740 0.353 0.671 RESID 29 (I): 3.048 -0.838 0.306 1.386 1.110 1.133 RESID 30 (F): -1.109 0.045 -1.078 -1.071 -0.486 0.652 RESID 31 (K): -0.634 0.118 -1.683 -0.842 1.256 -0.382 RESID 32 (I): -2.331 0.303 1.593 0.912 1.617 0.121 RESID 33 (D): 1.448 0.235 -0.970 0.167 1.195 0.975 RESID 34 (E): 0.296 -0.528 -2.379 0.387 -2.468 0.242 RESID 35 (N): -3.478 -0.269 -1.254 -1.043 -1.387 -0.254 RESID 36 (K): -1.448 0.835 -0.602 -0.160 1.815 0.160 RESID 37 (V): 0.345 0.050 0.144 0.685 2.397 0.003 RESID 38 (I): -6.109 -0.036 1.801 0.588 0.235 1.043 RESID 39 (V): -6.360 -0.498 -0.263 1.112 1.978 0.345 RESID 40 (E): 2.831 -0.417 1.449 2.363 -0.965 0.956 RESID 41 (A): -8.805 -0.103 -2.628 1.366 1.769 -0.799 RESID 42 (A): 3.082 -0.111 0.179 1.045 -3.031 0.004 RESID 43 (V): 7.990 0.014 0.290 0.784 1.240 -0.448 RESID 44 (T): 6.985 0.373 -1.219 -0.933 0.787 0.666 RESID 45 (Q): -0.645 -0.231 1.962 1.081 -1.098 -0.558 RESID 46 (D): -3.188 0.130 1.893 -0.013 0.475 0.298 RESID 47 (Q): 1.112 -0.294 0.367 -0.020 0.768 0.122 RESID 48 (L): -0.333 -0.176 -0.191 1.289 1.199 -0.047 RESID 49 (G): -2.444 ----- 0.409 1.550 ----- -0.376 RESID 50 (I): -3.911 -0.089 1.574 0.165 -2.569 -0.159 RESID 51 (T): -2.682 0.175 -1.267 -1.336 0.283 0.056 RESID 52 (G): -0.440 ----- -1.325 -2.184 ----- -0.801 RESID 53 (D): 2.431 0.037 2.750 -0.560 0.762 0.379 RESID 54 (D): 4.291 0.135 0.547 1.394 1.121 -0.064 RESID 55 (Y): -5.035 0.446 1.562 0.219 -0.866 -0.011 RESID 56 (D): 3.815 0.046 0.612 1.166 -0.289 -0.058 RESID 57 (D): -2.676 0.251 0.383 -3.140 -0.888 -0.003 RESID 58 (S): 2.660 0.232 -0.300 0.633 -1.571 0.104 RESID 59 (S): -8.102 0.304 -0.631 -0.008 3.972 0.764 RESID 60 (K): 3.812 -0.651 -0.317 3.509 -0.406 -0.479 RESID 61 (A): -2.923 -0.168 3.263 1.011 -0.354 0.679 RESID 62 (A): -1.288 0.448 -0.426 1.095 2.072 0.937 RESID 63 (F): 4.819 -0.759 -0.262 1.142 1.003 1.678 RESID 64 (D): -0.295 0.031 2.054 -0.069 -0.739 1.383 RESID 65 (K): 1.463 -0.088 0.912 1.892 1.175 -0.071 RESID 66 (F): 3.308 0.146 -1.654 -0.918 -0.435 0.648 RESID 67 (V): 1.778 -1.257 0.447 2.278 0.113 0.809 RESID 68 (E): -1.377 -0.325 0.619 0.738 -0.054 -0.123 RESID 69 (D): 1.621 -0.230 -0.209 -0.178 -0.024 0.111 RESID 70 (V): -3.064 -0.700 3.328 2.348 0.479 0.698 RESID 71 (K): 2.869 -0.490 -0.377 3.011 1.498 0.772 RESID 72 (S): -2.469 0.171 2.245 -0.310 -0.081 -0.044 RESID 73 (R): 2.686 -0.011 0.142 0.332 0.182 0.447 RESID 74 (T): -9.321 -0.275 -1.019 -3.129 -0.422 -0.416 RESID 75 (D): 0.531 -0.302 0.310 0.045 -3.564 -0.622 RESID 76 (N): -1.313 -0.734 -1.288 1.119 -3.546 1.621 RESID 77 (L): -5.458 -0.830 -1.579 1.455 -3.601 -0.397 RESID 78 (T): -11.605 -0.103 -1.845 -2.406 1.047 -0.143 RESID 79 (D): -5.723 0.075 -1.422 -0.849 1.221 -0.395 RESID 80 (C): -4.939 0.089 0.571 -2.292 0.437 0.148 RESID 81 (R): -11.791 -0.304 1.719 -0.178 4.246 0.551 RESID 82 (Y): -6.838 0.927 0.781 -0.911 0.616 -0.945 RESID 83 (A): -4.008 0.835 0.705 1.322 3.358 0.505 RESID 84 (V): -11.761 1.431 1.939 -2.810 1.819 1.100 RESID 85 (F): 0.516 -0.415 3.307 0.598 2.435 1.015 RESID 86 (D): 7.162 -0.047 -2.719 0.959 -3.058 -1.002 RESID 87 (F): 13.013 -0.698 -0.579 2.802 0.227 0.567 RESID 88 (K): -0.542 0.616 1.187 -0.543 1.377 -0.537 RESID 89 (F): -2.833 0.555 -1.513 0.916 -1.768 0.729 RESID 90 (T): 0.712 0.025 -0.037 0.111 -0.715 0.094 RESID 91 (C): -1.894 0.171 -0.979 -1.351 0.784 0.331 RESID 92 (S): 0.200 -0.108 -1.089 -1.587 0.184 0.036 RESID 93 (R): -2.649 0.324 1.326 -1.350 3.735 -0.504 RESID 94 (V): -2.455 -0.465 1.196 2.232 -1.781 0.783 RESID 95 (G): -3.131 ----- 0.703 0.322 ----- 0.067 RESID 96 (A): -1.017 -0.284 1.224 1.428 -0.995 0.536 RESID 97 (G): 2.137 ----- -0.628 1.025 ----- -0.197 RESID 98 (T): -0.693 0.154 -0.170 -0.996 1.898 0.129 RESID 99 (S): -2.300 0.242 -0.338 -1.315 1.339 0.527 RESID 100 (K): 2.359 -0.724 0.479 2.224 -2.596 0.009 RESID 101 (M): 0.945 0.011 -0.695 -0.455 -0.523 0.612 RESID 102 (D): -3.140 0.908 0.732 -1.100 2.152 -0.332 RESID 103 (K): -2.206 0.071 -0.904 -0.723 0.856 1.307 RESID 104 (I): -3.347 -0.455 1.411 0.423 -1.448 -0.096 RESID 105 (I): -5.722 0.760 0.657 0.444 -0.527 -0.421 RESID 106 (F): 1.775 0.782 0.124 -0.526 0.897 0.759 RESID 107 (L): 1.137 -0.096 -0.682 0.760 0.226 1.794 RESID 108 (Q): 3.648 0.006 -1.644 0.397 0.965 0.306 RESID 109 (I): 2.714 -0.029 -1.786 2.087 1.154 0.201 RESID 110 (C): -2.416 0.397 -1.071 -0.813 -1.296 -0.793 RESID 111 (P): ----- -0.115 ----- -3.501 ----- ----- RESID 112 (D): -0.340 -0.254 -0.401 1.958 0.170 -0.314 RESID 113 (G): -5.090 ----- 1.017 0.553 ----- 0.099 RESID 114 (A): -1.965 -0.255 0.537 -0.130 -0.464 -0.107 RESID 115 (S): -0.465 -0.120 -0.346 -1.078 1.123 0.094 RESID 116 (I): -3.111 0.919 0.755 -2.433 -0.564 0.085 RESID 117 (K): 1.733 -0.000 0.971 0.702 1.413 -0.143 RESID 118 (K): -0.998 0.343 0.160 1.143 0.999 -0.022 RESID 119 (K): -2.046 0.168 0.453 1.879 0.005 0.814 RESID 120 (M): -0.333 -0.049 1.620 0.334 -0.827 0.958 RESID 121 (V): 1.113 0.417 1.019 -1.170 1.333 0.424 RESID 122 (Y): 3.359 -0.117 2.663 1.629 1.401 0.693 RESID 123 (A): 2.024 0.134 0.767 1.217 -0.112 0.882 RESID 124 (S): -0.427 -0.073 0.492 1.432 0.726 -0.034 RESID 125 (S): -2.906 -0.029 -2.104 -1.379 0.071 0.015 RESID 126 (A): -2.156 -0.345 -0.013 0.303 0.634 -0.618 RESID 127 (A): -1.348 -0.052 0.855 0.404 -0.439 0.566 RESID 128 (A): -0.186 -0.012 1.686 -0.107 -0.735 0.290 RESID 129 (I): -0.355 -0.118 -1.248 0.234 -0.298 -0.116 RESID 130 (K): 1.228 0.541 -0.204 1.262 -0.640 -0.312 RESID 131 (T): -1.671 -0.268 -0.444 -0.206 0.534 0.164 RESID 132 (S): 1.094 -0.280 -0.278 0.699 0.114 -0.055 RESID 133 (L): 2.404 -1.091 -0.400 0.743 -2.119 0.122 RESID 134 (G): 1.812 ----- 0.590 -0.314 ----- -0.830 RESID 135 (T): 1.501 0.019 2.053 -1.793 0.860 0.234 RESID 136 (G): 0.644 ----- 0.941 0.569 ----- 0.745 RESID 137 (K): -1.289 0.147 0.108 -0.621 1.511 0.106 RESID 138 (I): -2.544 0.463 0.176 0.977 0.204 0.334 RESID 139 (L): 0.236 0.174 0.406 0.172 2.482 0.343 RESID 140 (Q): -0.529 -0.106 0.234 2.357 0.596 0.451 RESID 141 (F): -2.401 0.213 0.715 0.135 -0.961 0.931 RESID 142 (Q): -0.159 0.001 0.120 0.732 -0.342 0.419 RESID 143 (V): -0.297 -0.060 0.330 1.014 0.436 -0.502 RESID 144 (S): 3.484 0.005 -0.338 -0.511 0.973 0.923 RESID 145 (D): -2.189 -0.109 -1.051 -0.302 1.840 -0.090 RESID 146 (E): -1.190 -0.450 0.465 0.731 1.042 0.236 RESID 147 (S): -0.011 -0.077 0.436 0.371 -2.635 0.280 RESID 148 (E): -0.039 0.009 -0.670 0.011 2.139 -0.250 RESID 149 (M): -0.938 0.019 -3.066 -2.142 -0.482 0.026 RESID 150 (S): -2.860 0.103 -0.894 0.314 0.743 -0.349 RESID 151 (H): 2.477 0.683 -0.820 4.095 2.618 0.816 RESID 152 (K): -5.189 0.037 0.697 0.264 1.531 0.486 RESID 153 (E): -1.334 -0.170 0.884 1.405 -0.646 -0.717 RESID 154 (L): -0.973 -0.390 0.164 -0.901 -1.357 0.371 RESID 155 (L): 5.014 -0.941 1.290 0.436 0.164 0.826 RESID 156 (N): -1.290 -0.164 0.839 0.070 -0.100 -0.059 RESID 157 (K): 0.646 -0.135 1.426 0.587 0.954 -0.180 RESID 158 (L): -0.564 -0.084 0.777 0.485 -0.152 0.746 RESID 159 (G): 0.570 ----- 0.264 0.149 ----- 0.752 RESID 160 (E): -1.687 -0.094 -1.556 -0.866 0.313 -0.147 RESID 161 (K): 0.528 -0.070 -0.181 0.681 1.095 -0.270 RESID 162 (Y): -2.716 0.355 0.081 -0.150 -0.722 0.507 RESID 163 (G): 4.112 ----- -0.763 0.751 ----- 0.471 RESID 164 (D): -0.115 0.231 1.037 -2.930 1.257 -0.398 DATA CS_STAT_INFO N RMS: 3.638 ppm Count: 160 Average Difference: 0.743 +/- 3.572 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 174 Average Difference: 0.026 +/- 0.396 ppm DATA CS_STAT_INFO C RMS: 1.273 ppm Count: 159 Average Difference: -0.041 +/- 1.276 ppm DATA CS_STAT_INFO CA RMS: 1.371 ppm Count: 163 Average Difference: -0.190 +/- 1.362 ppm DATA CS_STAT_INFO CB RMS: 1.526 ppm Count: 150 Average Difference: -0.313 +/- 1.498 ppm DATA CS_STAT_INFO HN RMS: 0.600 ppm Count: 160 Average Difference: -0.193 +/- 0.570 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): N 115.100 115.100 118.163 -3.063 RESID 2 (S): HA 4.820 4.820 4.393 0.427 RESID 2 (S): CA 62.300 62.300 60.209 2.091 RESID 2 (S): CB 67.300 67.300 64.322 2.978 RESID 2 (S): H 8.350 8.350 8.706 -0.356 RESID 3 (S): HA 3.860 3.860 4.687 -0.827 RESID 3 (S): CA 55.800 55.800 58.304 -2.504 RESID 3 (S): CB 61.300 61.300 63.651 -2.351 RESID 4 (G): N 110.700 110.700 109.657 1.043 RESID 4 (G): C 173.400 173.400 173.708 -0.308 RESID 4 (G): CA 45.100 45.100 45.284 -0.184 RESID 4 (G): H 8.320 8.320 8.214 0.106 RESID 5 (V): N 119.400 119.400 121.380 -1.980 RESID 5 (V): HA 4.200 4.200 3.888 0.312 RESID 5 (V): C 175.300 175.300 175.063 0.237 RESID 5 (V): CA 61.700 61.700 62.911 -1.211 RESID 5 (V): CB 33.100 33.100 32.478 0.622 RESID 5 (V): H 7.810 7.810 7.535 0.275 RESID 6 (M): N 124.000 124.000 128.346 -4.346 RESID 6 (M): HA 4.650 4.650 4.750 -0.100 RESID 6 (M): C 174.800 174.800 174.920 -0.120 RESID 6 (M): CA 54.200 54.200 54.880 -0.680 RESID 6 (M): CB 36.000 36.000 34.360 1.640 RESID 6 (M): H 8.180 8.180 8.772 -0.592 RESID 7 (V): N 122.400 122.400 118.173 4.227 RESID 7 (V): HA 4.090 4.090 4.377 -0.287 RESID 7 (V): C 175.500 175.500 174.936 0.564 RESID 7 (V): CA 62.300 62.300 59.688 2.612 RESID 7 (V): CB 32.500 32.500 32.661 -0.161 RESID 7 (V): H 8.790 8.790 8.107 0.683 RESID 8 (D): N 131.400 131.400 124.569 6.831 RESID 8 (D): HA 4.710 4.710 4.912 -0.202 RESID 8 (D): C 175.800 175.800 175.425 0.375 RESID 8 (D): CA 53.900 53.900 52.057 1.843 RESID 8 (D): CB 44.800 44.800 40.788 4.012 RESID 8 (D): H 8.800 8.800 8.564 0.236 RESID 9 (P): HA 4.480 4.480 4.550 -0.070 RESID 9 (P): CA 63.000 63.000 63.997 -0.997 RESID 10 (D): N 116.700 116.700 120.283 -3.583 RESID 10 (D): HA 4.780 4.780 4.526 0.254 RESID 10 (D): C 179.100 179.100 177.904 1.196 RESID 10 (D): CA 56.200 56.200 57.090 -0.890 RESID 10 (D): CB 40.700 40.700 40.794 -0.094 RESID 10 (D): H 9.060 9.060 8.268 0.792 RESID 11 (V): N 122.600 122.600 120.137 2.463 RESID 11 (V): HA 3.630 3.630 3.595 0.035 RESID 11 (V): C 176.900 176.900 178.032 -1.132 RESID 11 (V): CA 67.400 67.400 66.427 0.973 RESID 11 (V): CB 31.100 31.100 31.738 -0.638 RESID 11 (V): H 8.510 8.510 7.726 0.784 RESID 12 (Q): N 117.400 117.400 116.577 0.823 RESID 12 (Q): HA 4.030 4.030 4.050 -0.020 RESID 12 (Q): C 178.800 178.800 178.452 0.348 RESID 12 (Q): CA 59.800 59.800 59.028 0.772 RESID 12 (Q): CB 29.000 29.000 28.383 0.617 RESID 12 (Q): H 7.740 7.740 8.629 -0.889 RESID 13 (T): N 113.600 113.600 115.915 -2.315 RESID 13 (T): HA 4.020 4.020 4.108 -0.088 RESID 13 (T): C 177.600 177.600 176.699 0.901 RESID 13 (T): CA 66.100 66.100 66.400 -0.300 RESID 13 (T): CB 68.400 68.400 68.726 -0.326 RESID 13 (T): H 7.910 7.910 7.675 0.235 RESID 14 (S): N 118.100 118.100 117.841 0.259 RESID 14 (S): HA 4.330 4.330 4.354 -0.024 RESID 14 (S): C 175.900 175.900 176.529 -0.629 RESID 14 (S): CA 63.400 63.400 61.378 2.022 RESID 14 (S): CB 62.300 62.300 62.850 -0.550 RESID 14 (S): H 8.630 8.630 8.283 0.347 RESID 15 (F): N 122.400 122.400 120.524 1.876 RESID 15 (F): HA 4.260 4.260 4.296 -0.036 RESID 15 (F): C 178.900 178.900 177.667 1.233 RESID 15 (F): CA 62.200 62.200 60.137 2.063 RESID 15 (F): CB 40.000 40.000 38.105 1.895 RESID 15 (F): H 8.280 8.280 7.681 0.599 RESID 16 (Q): N 121.400 121.400 118.389 3.011 RESID 16 (Q): HA 3.970 3.970 4.124 -0.154 RESID 16 (Q): C 177.600 177.600 177.860 -0.260 RESID 16 (Q): CA 59.400 59.400 59.290 0.110 RESID 16 (Q): CB 28.100 28.100 28.009 0.090 RESID 16 (Q): H 8.600 8.600 8.354 0.246 RESID 17 (K): N 117.000 117.000 116.934 0.066 RESID 17 (K): HA 4.180 4.180 4.330 -0.150 RESID 17 (K): C 175.200 175.200 178.613 -3.413 RESID 17 (K): CA 58.800 58.800 58.142 0.657 RESID 17 (K): CB 33.300 33.300 32.511 0.789 RESID 17 (K): H 7.440 7.440 7.699 -0.259 RESID 18 (L): N 118.900 118.900 121.870 -2.970 RESID 18 (L): HA 4.440 4.440 4.555 -0.115 RESID 18 (L): C 173.600 173.600 177.786 -4.186 RESID 18 (L): CA 57.200 57.200 57.263 -0.063 RESID 18 (L): CB 44.200 44.200 42.369 1.831 RESID 18 (L): H 7.510 7.510 7.630 -0.120 RESID 19 (S): N 110.200 110.200 111.694 -1.494 RESID 19 (S): HA 3.980 3.980 4.385 -0.405 RESID 19 (S): C 174.400 174.400 175.940 -1.540 RESID 19 (S): CA 59.500 59.500 61.003 -1.503 RESID 19 (S): CB 65.200 65.200 63.673 1.527 RESID 19 (S): H 7.860 7.860 8.182 -0.322 RESID 20 (E): N 120.500 120.500 117.442 3.058 RESID 20 (E): HA 4.530 4.530 4.553 -0.023 RESID 20 (E): C 176.100 176.100 176.965 -0.865 RESID 20 (E): CA 55.400 55.400 56.009 -0.609 RESID 20 (E): CB 31.700 31.700 31.358 0.342 RESID 20 (E): H 7.990 7.990 7.625 0.365 RESID 21 (G): N 107.000 107.000 108.946 -1.946 RESID 21 (G): C 175.400 175.400 174.837 0.563 RESID 21 (G): CA 46.800 46.800 44.543 2.257 RESID 21 (G): H 8.480 8.480 7.963 0.517 RESID 22 (R): N 124.100 124.100 125.479 -1.379 RESID 22 (R): HA 4.130 4.130 4.346 -0.216 RESID 22 (R): C 175.900 175.900 176.488 -0.588 RESID 22 (R): CA 56.900 56.900 56.814 0.086 RESID 22 (R): CB 29.900 29.900 30.393 -0.493 RESID 22 (R): H 8.680 8.680 8.762 -0.082 RESID 23 (K): N 117.800 117.800 114.743 3.057 RESID 23 (K): HA 3.950 3.950 4.486 -0.536 RESID 23 (K): C 176.200 176.200 177.394 -1.194 RESID 23 (K): CA 57.200 57.200 56.303 0.897 RESID 23 (K): CB 29.900 29.900 31.741 -1.841 RESID 23 (K): H 8.130 8.130 7.971 0.159 RESID 24 (E): N 117.900 117.900 120.089 -2.189 RESID 24 (E): HA 3.910 3.910 3.993 -0.083 RESID 24 (E): C 177.500 177.500 176.633 0.867 RESID 24 (E): CA 58.500 58.500 58.055 0.445 RESID 24 (E): CB 30.900 30.900 30.280 0.620 RESID 24 (E): H 8.170 8.170 7.601 0.569 RESID 25 (Y): N 113.100 113.100 118.270 -5.170 RESID 25 (Y): HA 4.530 4.530 4.671 -0.141 RESID 25 (Y): C 173.600 173.600 175.116 -1.516 RESID 25 (Y): CA 55.300 55.300 57.383 -2.083 RESID 25 (Y): CB 40.200 40.200 40.165 0.035 RESID 25 (Y): H 6.950 6.950 7.859 -0.909 RESID 26 (R): N 120.500 120.500 121.500 -1.000 RESID 26 (R): HA 4.660 4.660 4.396 0.264 RESID 26 (R): C 174.600 174.600 175.318 -0.718 RESID 26 (R): CA 54.000 54.000 57.321 -3.321 RESID 26 (R): CB 31.500 31.500 31.463 0.037 RESID 26 (R): H 9.450 9.450 8.588 0.862 RESID 27 (Y): N 109.700 109.700 112.348 -2.648 RESID 27 (Y): HA 4.930 4.930 5.315 -0.385 RESID 27 (Y): C 172.700 172.700 173.779 -1.079 RESID 27 (Y): CA 56.200 56.200 56.643 -0.443 RESID 27 (Y): CB 40.800 40.800 40.629 0.171 RESID 27 (Y): H 7.450 7.450 7.166 0.284 RESID 28 (I): N 117.400 117.400 122.021 -4.621 RESID 28 (I): HA 4.780 4.780 4.640 0.140 RESID 28 (I): C 174.400 174.400 173.985 0.415 RESID 28 (I): CA 60.200 60.200 59.666 0.534 RESID 28 (I): CB 43.300 43.300 42.899 0.401 RESID 28 (I): H 8.750 8.750 8.244 0.506 RESID 29 (I): N 125.100 125.100 121.105 3.995 RESID 29 (I): HA 4.670 4.670 5.524 -0.854 RESID 29 (I): C 174.600 174.600 174.036 0.564 RESID 29 (I): CA 60.800 60.800 59.169 1.631 RESID 29 (I): CB 40.500 40.500 40.683 -0.183 RESID 29 (I): H 9.180 9.180 7.933 1.247 RESID 30 (F): N 126.100 126.100 123.690 2.410 RESID 30 (F): HA 5.760 5.760 5.840 -0.080 RESID 30 (F): C 174.100 174.100 175.235 -1.135 RESID 30 (F): CA 55.900 55.900 56.511 -0.611 RESID 30 (F): CB 42.300 42.300 43.304 -1.004 RESID 30 (F): H 9.650 9.650 9.574 0.076 RESID 31 (K): N 118.900 118.900 119.927 -1.027 RESID 31 (K): HA 5.320 5.320 5.596 -0.276 RESID 31 (K): C 173.000 173.000 174.902 -1.902 RESID 31 (K): CA 53.800 53.800 54.958 -1.158 RESID 31 (K): CB 38.100 38.100 36.752 1.348 RESID 31 (K): H 8.990 8.990 9.432 -0.442 RESID 32 (I): N 120.500 120.500 124.145 -3.645 RESID 32 (I): HA 4.780 4.780 4.894 -0.114 RESID 32 (I): C 175.200 175.200 173.905 1.295 RESID 32 (I): CA 60.700 60.700 59.524 1.176 RESID 32 (I): CB 41.300 41.300 40.282 1.018 RESID 32 (I): H 8.420 8.420 8.709 -0.289 RESID 33 (D): N 130.100 130.100 129.866 0.234 RESID 33 (D): HA 4.880 4.880 4.928 -0.048 RESID 33 (D): C 175.300 175.300 176.410 -1.110 RESID 33 (D): CA 53.500 53.500 53.104 0.396 RESID 33 (D): CB 44.500 44.500 44.177 0.323 RESID 33 (D): H 9.270 9.270 8.188 1.082 RESID 34 (E): N 123.600 123.600 123.069 0.531 RESID 34 (E): HA 3.730 3.730 4.234 -0.504 RESID 34 (E): C 175.000 175.000 177.727 -2.727 RESID 34 (E): CA 58.200 58.200 57.727 0.473 RESID 34 (E): CB 27.500 27.500 29.713 -2.213 RESID 34 (E): H 9.040 9.040 8.957 0.083 RESID 35 (N): N 114.200 114.200 117.663 -3.463 RESID 35 (N): HA 4.380 4.380 4.631 -0.251 RESID 35 (N): C 173.500 173.500 174.923 -1.423 RESID 35 (N): CA 53.700 53.700 54.880 -1.180 RESID 35 (N): CB 38.500 38.500 39.811 -1.311 RESID 35 (N): H 8.570 8.570 8.613 -0.043 RESID 36 (K): N 118.400 118.400 119.550 -1.150 RESID 36 (K): HA 5.340 5.340 4.538 0.802 RESID 36 (K): C 174.900 174.900 175.766 -0.866 RESID 36 (K): CA 54.500 54.500 54.362 0.138 RESID 36 (K): CB 36.100 36.100 32.703 3.397 RESID 36 (K): H 7.750 7.750 7.581 0.169 RESID 37 (V): N 122.900 122.900 121.999 0.901 RESID 37 (V): HA 4.550 4.550 4.469 0.081 RESID 37 (V): C 174.600 174.600 174.359 0.241 RESID 37 (V): CA 62.000 62.000 62.269 -0.269 RESID 37 (V): CB 32.300 32.300 30.275 2.025 RESID 37 (V): H 8.790 8.790 8.904 -0.114 RESID 38 (I): N 119.600 119.600 121.173 -1.573 RESID 38 (I): HA 4.880 4.880 5.343 -0.463 RESID 38 (I): C 176.200 176.200 175.532 0.668 RESID 38 (I): CA 59.300 59.300 59.195 0.105 RESID 38 (I): CB 42.800 42.800 42.957 -0.157 RESID 38 (I): H 9.230 9.230 8.385 0.845 RESID 39 (V): N 121.300 121.300 125.752 -4.452 RESID 39 (V): HA 3.850 3.850 4.401 -0.551 RESID 39 (V): C 175.300 175.300 174.969 0.331 RESID 39 (V): CA 63.900 63.900 61.857 2.043 RESID 39 (V): CB 32.100 32.100 32.249 -0.150 RESID 39 (V): H 9.070 9.070 8.326 0.744 RESID 40 (E): N 131.200 131.200 128.417 2.783 RESID 40 (E): HA 4.270 4.270 4.805 -0.535 RESID 40 (E): C 176.000 176.000 174.680 1.320 RESID 40 (E): CA 57.200 57.200 54.406 2.794 RESID 40 (E): CB 32.300 32.300 33.711 -1.411 RESID 40 (E): H 9.230 9.230 9.269 -0.039 RESID 41 (A): N 118.100 118.100 124.209 -6.109 RESID 41 (A): HA 4.440 4.440 4.184 0.256 RESID 41 (A): C 173.300 173.300 175.982 -2.682 RESID 41 (A): CA 52.000 52.000 50.971 1.029 RESID 41 (A): CB 21.800 21.800 19.140 2.660 RESID 41 (A): H 7.670 7.670 8.455 -0.785 RESID 42 (A): N 127.600 127.600 128.073 -0.473 RESID 42 (A): HA 4.520 4.520 4.845 -0.325 RESID 42 (A): C 174.900 174.900 175.802 -0.902 RESID 42 (A): CA 51.700 51.700 50.233 1.468 RESID 42 (A): CB 19.100 19.100 21.571 -2.471 RESID 42 (A): H 8.480 8.480 8.941 -0.461 RESID 43 (V): N 124.900 124.900 118.463 6.437 RESID 43 (V): HA 4.350 4.350 4.160 0.190 RESID 43 (V): C 176.100 176.100 175.851 0.249 RESID 43 (V): CA 62.100 62.100 61.344 0.755 RESID 43 (V): CB 34.300 34.300 32.058 2.242 RESID 43 (V): H 7.820 7.820 8.378 -0.558 RESID 44 (T): N 119.400 119.400 113.210 6.190 RESID 44 (T): HA 4.800 4.800 4.528 0.272 RESID 44 (T): C 174.300 174.300 175.871 -1.571 RESID 44 (T): CA 60.300 60.300 61.169 -0.869 RESID 44 (T): CB 71.200 71.200 70.688 0.512 RESID 44 (T): H 8.670 8.670 7.959 0.711 RESID 45 (Q): N 119.800 119.800 120.605 -0.805 RESID 45 (Q): HA 4.010 4.010 4.256 -0.246 RESID 45 (Q): C 179.600 179.600 176.922 2.678 RESID 45 (Q): CA 59.000 59.000 58.175 0.825 RESID 45 (Q): CB 27.600 27.600 28.982 -1.382 RESID 45 (Q): H 8.660 8.660 9.485 -0.825 RESID 46 (D): N 117.300 117.300 118.171 -0.871 RESID 46 (D): HA 4.390 4.390 4.482 -0.092 RESID 46 (D): C 178.900 178.900 176.953 1.947 RESID 46 (D): CA 57.100 57.100 56.478 0.621 RESID 46 (D): CB 40.800 40.800 40.866 -0.066 RESID 46 (D): H 8.430 8.430 8.575 -0.145 RESID 47 (Q): N 118.900 118.900 117.884 1.016 RESID 47 (Q): HA 4.030 4.030 4.524 -0.494 RESID 47 (Q): C 178.000 178.000 177.427 0.573 RESID 47 (Q): CA 57.800 57.800 58.021 -0.221 RESID 47 (Q): CB 29.100 29.100 28.388 0.712 RESID 47 (Q): H 7.830 7.830 8.084 -0.254 RESID 48 (L): N 118.100 118.100 114.736 3.364 RESID 48 (L): HA 4.180 4.180 4.483 -0.303 RESID 48 (L): C 177.600 177.600 177.719 -0.119 RESID 48 (L): CA 56.300 56.300 55.893 0.407 RESID 48 (L): CB 43.100 43.100 41.230 1.870 RESID 48 (L): H 7.560 7.560 7.487 0.073 RESID 49 (G): N 105.600 105.600 108.330 -2.730 RESID 49 (G): C 174.700 174.700 174.185 0.515 RESID 49 (G): CA 47.000 47.000 45.700 1.300 RESID 49 (G): H 7.570 7.570 8.066 -0.496 RESID 50 (I): N 117.700 117.700 121.656 -3.956 RESID 50 (I): HA 4.340 4.340 4.455 -0.115 RESID 50 (I): C 176.500 176.500 175.797 0.703 RESID 50 (I): CA 59.900 59.900 59.709 0.191 RESID 50 (I): CB 38.900 38.900 40.717 -1.817 RESID 50 (I): H 7.940 7.940 8.104 -0.164 RESID 51 (T): N 117.500 117.500 117.610 -0.110 RESID 51 (T): HA 4.420 4.420 4.123 0.297 RESID 51 (T): C 174.900 174.900 175.846 -0.946 RESID 51 (T): CA 61.700 61.700 65.106 -3.406 RESID 51 (T): CB 69.900 69.900 69.348 0.552 RESID 51 (T): H 8.480 8.480 8.620 -0.140 RESID 52 (G): N 111.200 111.200 107.174 4.026 RESID 52 (G): C 172.700 172.700 172.474 0.226 RESID 52 (G): CA 44.600 44.600 44.820 -0.220 RESID 52 (G): H 8.080 8.080 7.938 0.142 RESID 53 (D): N 120.800 120.800 120.795 0.005 RESID 53 (D): HA 4.660 4.660 4.464 0.196 RESID 53 (D): C 177.800 177.800 174.857 2.943 RESID 53 (D): CA 53.900 53.900 55.344 -1.444 RESID 53 (D): CB 42.700 42.700 40.573 2.127 RESID 53 (D): H 8.490 8.490 8.288 0.202 RESID 54 (D): N 124.100 124.100 122.571 1.529 RESID 54 (D): HA 4.630 4.630 4.553 0.078 RESID 54 (D): C 177.100 177.100 176.894 0.206 RESID 54 (D): CA 56.600 56.600 55.155 1.445 RESID 54 (D): CB 42.800 42.800 42.412 0.388 RESID 54 (D): H 8.500 8.500 8.221 0.279 RESID 55 (Y): N 114.900 114.900 119.620 -4.720 RESID 55 (Y): HA 4.560 4.560 4.540 0.020 RESID 55 (Y): C 178.900 178.900 176.280 2.620 RESID 55 (Y): CA 62.400 62.400 59.856 2.544 RESID 55 (Y): CB 37.300 37.300 37.422 -0.122 RESID 55 (Y): H 8.350 8.350 8.211 0.139 RESID 56 (D): N 119.600 119.600 119.928 -0.328 RESID 56 (D): HA 4.560 4.560 4.461 0.099 RESID 56 (D): C 177.300 177.300 176.368 0.932 RESID 56 (D): CA 57.200 57.200 55.856 1.343 RESID 56 (D): CB 40.600 40.600 40.738 -0.138 RESID 56 (D): H 8.320 8.320 8.079 0.241 RESID 57 (D): N 116.600 116.600 119.228 -2.628 RESID 57 (D): HA 4.940 4.940 4.693 0.247 RESID 57 (D): C 178.100 178.100 177.812 0.288 RESID 57 (D): CA 52.400 52.400 54.914 -2.514 RESID 57 (D): CB 41.100 41.100 42.591 -1.491 RESID 57 (D): H 7.740 7.740 7.961 -0.221 RESID 58 (S): N 117.600 117.600 114.996 2.604 RESID 58 (S): HA 4.800 4.800 4.666 0.134 RESID 58 (S): C 174.600 174.600 175.472 -0.872 RESID 58 (S): CA 60.200 60.200 59.554 0.646 RESID 58 (S): CB 63.000 63.000 64.256 -1.256 RESID 58 (S): H 8.130 8.130 7.969 0.161 RESID 59 (S): N 105.400 105.400 115.987 -10.587 RESID 59 (S): HA 4.580 4.580 4.047 0.533 RESID 59 (S): C 173.200 173.200 175.479 -2.279 RESID 59 (S): CA 60.500 60.500 60.924 -0.424 RESID 59 (S): CB 66.100 66.100 62.069 4.031 RESID 59 (S): H 9.010 9.010 8.063 0.947 RESID 60 (K): N 123.100 123.100 122.203 0.897 RESID 60 (K): HA 4.080 4.080 4.444 -0.364 RESID 60 (K): C 176.500 176.500 178.292 -1.792 RESID 60 (K): CA 61.000 61.000 58.856 2.144 RESID 60 (K): CB 32.800 32.800 32.529 0.271 RESID 60 (K): H 7.450 7.450 8.384 -0.934 RESID 61 (A): N 120.700 120.700 120.164 0.536 RESID 61 (A): HA 4.130 4.130 4.232 -0.102 RESID 61 (A): C 181.800 181.800 179.868 1.932 RESID 61 (A): CA 55.500 55.500 54.279 1.221 RESID 61 (A): CB 17.900 17.900 17.754 0.146 RESID 61 (A): H 8.800 8.800 8.528 0.272 RESID 62 (A): N 119.900 119.900 122.535 -2.635 RESID 62 (A): HA 4.040 4.040 3.721 0.319 RESID 62 (A): C 178.600 178.600 178.564 0.036 RESID 62 (A): CA 55.400 55.400 54.576 0.824 RESID 62 (A): CB 19.700 19.700 18.195 1.505 RESID 62 (A): H 8.760 8.760 7.498 1.262 RESID 63 (F): N 120.400 120.400 116.460 3.940 RESID 63 (F): HA 3.660 3.660 4.554 -0.894 RESID 63 (F): C 177.300 177.300 178.103 -0.803 RESID 63 (F): CA 62.200 62.200 60.189 2.011 RESID 63 (F): CB 39.600 39.600 38.187 1.413 RESID 63 (F): H 9.380 9.380 7.209 2.171 RESID 64 (D): N 119.700 119.700 120.628 -0.928 RESID 64 (D): HA 4.410 4.410 4.407 0.003 RESID 64 (D): C 180.200 180.200 178.291 1.909 RESID 64 (D): CA 57.700 57.700 58.108 -0.408 RESID 64 (D): CB 39.600 39.600 40.745 -1.145 RESID 64 (D): H 9.180 9.180 7.868 1.312 RESID 65 (K): N 119.800 119.800 118.645 1.155 RESID 65 (K): HA 4.080 4.080 4.288 -0.208 RESID 65 (K): C 179.100 179.100 178.614 0.486 RESID 65 (K): CA 59.600 59.600 57.626 1.974 RESID 65 (K): CB 32.500 32.500 31.494 1.006 RESID 65 (K): H 7.420 7.420 7.463 -0.043 RESID 66 (F): N 123.400 123.400 120.965 2.435 RESID 66 (F): HA 4.340 4.340 4.108 0.232 RESID 66 (F): C 175.900 175.900 177.835 -1.935 RESID 66 (F): CA 59.900 59.900 60.397 -0.497 RESID 66 (F): CB 38.300 38.300 38.480 -0.180 RESID 66 (F): H 8.000 8.000 7.675 0.325 RESID 67 (V): N 120.200 120.200 118.271 1.929 RESID 67 (V): HA 2.600 2.600 3.852 -1.252 RESID 67 (V): C 177.700 177.700 177.266 0.434 RESID 67 (V): CA 67.100 67.100 64.378 2.722 RESID 67 (V): CB 31.700 31.700 31.713 -0.013 RESID 67 (V): H 8.500 8.500 8.017 0.483 RESID 68 (E): N 118.300 118.300 120.891 -2.591 RESID 68 (E): HA 3.800 3.800 4.023 -0.223 RESID 68 (E): C 178.800 178.800 178.978 -0.178 RESID 68 (E): CA 59.500 59.500 59.270 0.230 RESID 68 (E): CB 29.400 29.400 29.352 0.048 RESID 68 (E): H 7.510 7.510 7.662 -0.152 RESID 69 (D): N 121.400 121.400 118.575 2.825 RESID 69 (D): HA 4.360 4.360 4.569 -0.209 RESID 69 (D): C 178.100 178.100 178.580 -0.480 RESID 69 (D): CA 56.500 56.500 56.213 0.287 RESID 69 (D): CB 40.900 40.900 40.782 0.118 RESID 69 (D): H 7.750 7.750 7.816 -0.066 RESID 70 (V): N 117.600 117.600 119.977 -2.377 RESID 70 (V): HA 3.050 3.050 3.550 -0.500 RESID 70 (V): C 179.900 179.900 177.260 2.640 RESID 70 (V): CA 67.500 67.500 65.980 1.520 RESID 70 (V): CB 32.400 32.400 31.082 1.318 RESID 70 (V): H 8.230 8.230 7.510 0.720 RESID 71 (K): N 120.900 120.900 120.323 0.577 RESID 71 (K): HA 3.450 3.450 3.994 -0.544 RESID 71 (K): C 177.700 177.700 179.074 -1.374 RESID 71 (K): CA 61.900 61.900 59.932 1.968 RESID 71 (K): CB 32.400 32.400 31.953 0.447 RESID 71 (K): H 8.900 8.900 7.640 1.260 RESID 72 (S): N 114.200 114.200 114.586 -0.386 RESID 72 (S): HA 4.340 4.340 4.216 0.124 RESID 72 (S): C 178.300 178.300 176.260 2.040 RESID 72 (S): CA 61.500 61.500 60.900 0.600 RESID 72 (S): CB 63.000 63.000 62.947 0.053 RESID 72 (S): H 8.000 8.000 8.210 -0.210 RESID 73 (R): N 119.700 119.700 120.309 -0.609 RESID 73 (R): HA 4.160 4.160 4.272 -0.112 RESID 73 (R): C 177.000 177.000 178.771 -1.771 RESID 73 (R): CA 58.700 58.700 58.837 -0.137 RESID 73 (R): CB 30.300 30.300 30.380 -0.080 RESID 73 (R): H 8.430 8.430 7.396 1.034 RESID 74 (T): N 103.500 103.500 109.942 -6.442 RESID 74 (T): HA 4.210 4.210 4.181 0.029 RESID 74 (T): C 173.500 173.500 174.966 -1.466 RESID 74 (T): CA 60.300 60.300 63.892 -3.591 RESID 74 (T): CB 70.100 70.100 68.536 1.564 RESID 74 (T): H 7.400 7.400 7.775 -0.375 RESID 75 (D): N 121.300 121.300 121.493 -0.193 RESID 75 (D): HA 4.280 4.280 4.584 -0.304 RESID 75 (D): C 176.500 176.500 175.586 0.914 RESID 75 (D): CA 55.300 55.300 54.726 0.574 RESID 75 (D): CB 38.400 38.400 41.502 -3.102 RESID 75 (D): H 7.900 7.900 7.676 0.224 RESID 76 (N): N 116.400 116.400 119.713 -3.313 RESID 76 (N): HA 4.000 4.000 4.550 -0.550 RESID 76 (N): C 173.600 173.600 175.630 -2.030 RESID 76 (N): CA 54.000 54.000 53.543 0.457 RESID 76 (N): CB 36.600 36.600 38.324 -1.724 RESID 76 (N): H 9.070 9.070 7.402 1.668 RESID 77 (L): N 112.300 112.300 124.550 -12.250 RESID 77 (L): HA 3.670 3.670 4.323 -0.653 RESID 77 (L): C 175.200 175.200 177.473 -2.273 RESID 77 (L): CA 55.900 55.900 55.986 -0.086 RESID 77 (L): CB 37.900 37.900 42.365 -4.465 RESID 77 (L): H 7.840 7.840 8.130 -0.290 RESID 78 (T): N 106.000 106.000 113.148 -7.148 RESID 78 (T): HA 4.220 4.220 4.494 -0.274 RESID 78 (T): C 172.200 172.200 172.515 -0.315 RESID 78 (T): CA 60.600 60.600 61.642 -1.042 RESID 78 (T): CB 69.300 69.300 69.240 0.061 RESID 78 (T): H 8.240 8.240 7.998 0.242 RESID 79 (D): N 118.600 118.600 121.960 -3.360 RESID 79 (D): HA 4.730 4.730 5.141 -0.411 RESID 79 (D): C 173.000 173.000 173.380 -0.380 RESID 79 (D): CA 51.500 51.500 53.129 -1.629 RESID 79 (D): CB 44.300 44.300 43.228 1.072 RESID 79 (D): H 7.490 7.490 7.866 -0.376 RESID 80 (C): N 115.900 115.900 116.895 -0.995 RESID 80 (C): HA 4.470 4.470 4.662 -0.192 RESID 80 (C): C 174.000 174.000 173.227 0.773 RESID 80 (C): CA 56.300 56.300 57.605 -1.305 RESID 80 (C): CB 29.500 29.500 31.721 -2.220 RESID 80 (C): H 8.480 8.480 8.218 0.262 RESID 81 (R): N 115.600 115.600 121.292 -5.692 RESID 81 (R): HA 4.680 4.680 5.259 -0.579 RESID 81 (R): C 175.500 175.500 174.200 1.300 RESID 81 (R): CA 54.200 54.200 53.907 0.293 RESID 81 (R): CB 39.000 39.000 34.115 4.885 RESID 81 (R): H 8.380 8.380 8.127 0.253 RESID 82 (Y): N 114.200 114.200 120.522 -6.322 RESID 82 (Y): HA 5.780 5.780 4.956 0.824 RESID 82 (Y): C 175.200 175.200 174.519 0.681 RESID 82 (Y): CA 55.200 55.200 56.392 -1.192 RESID 82 (Y): CB 42.200 42.200 42.758 -0.557 RESID 82 (Y): H 8.170 8.170 9.248 -1.078 RESID 83 (A): N 121.300 121.300 124.728 -3.428 RESID 83 (A): HA 5.730 5.730 5.158 0.572 RESID 83 (A): C 175.900 175.900 174.785 1.115 RESID 83 (A): CA 52.000 52.000 50.309 1.691 RESID 83 (A): CB 24.300 24.300 22.348 1.952 RESID 83 (A): H 8.780 8.780 8.772 0.008 RESID 84 (V): N 111.700 111.700 124.686 -12.986 RESID 84 (V): HA 6.180 6.180 5.454 0.726 RESID 84 (V): C 176.900 176.900 174.038 2.862 RESID 84 (V): CA 58.800 58.800 60.752 -1.952 RESID 84 (V): CB 35.600 35.600 35.473 0.127 RESID 84 (V): H 9.150 9.150 8.212 0.938 RESID 85 (F): N 121.600 121.600 123.860 -2.260 RESID 85 (F): HA 4.710 4.710 5.251 -0.541 RESID 85 (F): C 176.500 176.500 172.971 3.529 RESID 85 (F): CA 57.200 57.200 56.892 0.309 RESID 85 (F): CB 43.900 43.900 41.120 2.780 RESID 85 (F): H 8.780 8.780 8.502 0.278 RESID 86 (D): N 126.700 126.700 119.488 7.212 RESID 86 (D): HA 4.830 4.830 5.155 -0.325 RESID 86 (D): C 171.800 171.800 175.202 -3.402 RESID 86 (D): CA 54.300 54.300 53.174 1.126 RESID 86 (D): CB 40.300 40.300 42.922 -2.622 RESID 86 (D): H 7.490 7.490 8.880 -1.390 RESID 87 (F): N 135.000 135.000 122.446 12.554 RESID 87 (F): HA 3.980 3.980 4.958 -0.978 RESID 87 (F): C 173.600 173.600 174.615 -1.015 RESID 87 (F): CA 59.700 59.700 56.565 3.135 RESID 87 (F): CB 42.900 42.900 42.894 0.006 RESID 87 (F): H 9.600 9.600 8.572 1.028 RESID 88 (K): N 127.700 127.700 128.353 -0.653 RESID 88 (K): HA 5.260 5.260 4.775 0.485 RESID 88 (K): C 176.200 176.200 175.346 0.854 RESID 88 (K): CA 55.500 55.500 55.741 -0.241 RESID 88 (K): CB 33.100 33.100 31.875 1.225 RESID 88 (K): H 7.550 7.550 8.324 -0.774 RESID 89 (F): N 119.700 119.700 124.117 -4.417 RESID 89 (F): HA 5.290 5.290 4.576 0.714 RESID 89 (F): C 172.100 172.100 173.826 -1.726 RESID 89 (F): CA 56.300 56.300 54.635 1.665 RESID 89 (F): CB 40.200 40.200 40.040 0.160 RESID 89 (F): H 9.600 9.600 8.743 0.857 RESID 90 (T): N 111.800 111.800 112.602 -0.802 RESID 90 (T): HA 5.170 5.170 4.639 0.531 RESID 90 (T): C 174.100 174.100 173.745 0.355 RESID 90 (T): CA 60.500 60.500 60.904 -0.404 RESID 90 (T): CB 71.200 71.200 70.224 0.976 RESID 90 (T): H 8.170 8.170 8.223 -0.053 RESID 91 (C): N 121.300 121.300 127.044 -5.744 RESID 91 (C): HA 4.880 4.880 4.740 0.140 RESID 91 (C): C 173.600 173.600 174.655 -1.055 RESID 91 (C): CA 57.200 57.200 57.177 0.023 RESID 91 (C): CB 30.300 30.300 30.111 0.189 RESID 91 (C): H 8.810 8.810 8.803 0.007 RESID 92 (S): N 120.800 120.800 119.586 1.214 RESID 92 (S): HA 4.180 4.180 4.359 -0.179 RESID 92 (S): C 173.600 173.600 174.017 -0.417 RESID 92 (S): CA 58.300 58.300 58.802 -0.502 RESID 92 (S): CB 64.000 64.000 63.781 0.219 RESID 92 (S): H 8.960 8.960 8.697 0.263 RESID 93 (R): N 123.600 123.600 124.598 -0.998 RESID 93 (R): HA 4.710 4.710 4.353 0.357 RESID 93 (R): C 176.300 176.300 174.960 1.340 RESID 93 (R): CA 54.800 54.800 56.169 -1.369 RESID 93 (R): CB 32.800 32.800 28.689 4.111 RESID 93 (R): H 8.140 8.140 8.613 -0.473 RESID 94 (V): N 124.700 124.700 126.657 -1.957 RESID 94 (V): HA 3.850 3.850 4.337 -0.487 RESID 94 (V): C 177.400 177.400 176.323 1.077 RESID 94 (V): CA 64.300 64.300 62.022 2.279 RESID 94 (V): CB 31.900 31.900 33.945 -2.045 RESID 94 (V): H 8.880 8.880 8.066 0.814 RESID 95 (G): N 115.100 115.100 119.176 -4.076 RESID 95 (G): C 174.100 174.100 173.413 0.687 RESID 95 (G): CA 45.800 45.800 45.362 0.438 RESID 95 (G): H 8.900 8.900 8.732 0.168 RESID 96 (A): N 123.000 123.000 125.107 -2.107 RESID 96 (A): HA 4.520 4.520 4.796 -0.276 RESID 96 (A): C 177.500 177.500 176.501 0.999 RESID 96 (A): CA 52.100 52.100 50.679 1.421 RESID 96 (A): CB 20.300 20.300 21.090 -0.790 RESID 96 (A): H 8.070 8.070 7.951 0.119 RESID 97 (G): N 107.800 107.800 104.835 2.965 RESID 97 (G): C 174.000 174.000 174.496 -0.496 RESID 97 (G): CA 45.300 45.300 44.086 1.214 RESID 97 (G): H 8.270 8.270 8.533 -0.263 RESID 98 (T): N 115.600 115.600 117.819 -2.219 RESID 98 (T): HA 4.720 4.720 4.485 0.235 RESID 98 (T): C 174.300 174.300 174.372 -0.072 RESID 98 (T): CA 61.900 61.900 63.714 -1.814 RESID 98 (T): CB 70.400 70.400 68.695 1.705 RESID 98 (T): H 8.330 8.330 8.223 0.107 RESID 99 (S): N 119.900 119.900 124.490 -4.590 RESID 99 (S): HA 4.660 4.660 4.601 0.059 RESID 99 (S): C 173.000 173.000 172.668 0.332 RESID 99 (S): CA 57.700 57.700 57.705 -0.005 RESID 99 (S): CB 65.300 65.300 64.517 0.783 RESID 99 (S): H 8.760 8.760 8.355 0.405 RESID 100 (K): N 123.800 123.800 124.180 -0.380 RESID 100 (K): HA 4.260 4.260 5.096 -0.836 RESID 100 (K): C 175.600 175.600 175.155 0.445 RESID 100 (K): CA 56.900 56.900 55.120 1.780 RESID 100 (K): CB 33.000 33.000 34.882 -1.882 RESID 100 (K): H 8.280 8.280 8.564 -0.284 RESID 101 (M): N 123.200 123.200 123.422 -0.222 RESID 101 (M): HA 4.510 4.510 4.742 -0.232 RESID 101 (M): C 172.700 172.700 173.589 -0.889 RESID 101 (M): CA 54.600 54.600 55.113 -0.513 RESID 101 (M): CB 35.900 35.900 36.872 -0.972 RESID 101 (M): H 8.910 8.910 8.443 0.467 RESID 102 (D): N 119.000 119.000 119.558 -0.558 RESID 102 (D): HA 5.690 5.690 4.984 0.706 RESID 102 (D): C 175.600 175.600 175.266 0.334 RESID 102 (D): CA 52.500 52.500 53.629 -1.129 RESID 102 (D): CB 42.700 42.700 41.867 0.833 RESID 102 (D): H 8.030 8.030 8.395 -0.365 RESID 103 (K): N 122.100 122.100 120.377 1.723 RESID 103 (K): HA 4.810 4.810 4.621 0.189 RESID 103 (K): C 174.400 174.400 174.663 -0.263 RESID 103 (K): CA 53.400 53.400 55.507 -2.107 RESID 103 (K): CB 36.500 36.500 35.622 0.878 RESID 103 (K): H 9.340 9.340 7.930 1.410 RESID 104 (I): N 123.500 123.500 125.527 -2.027 RESID 104 (I): HA 3.780 3.780 4.374 -0.594 RESID 104 (I): C 175.900 175.900 174.380 1.520 RESID 104 (I): CA 61.700 61.700 61.118 0.582 RESID 104 (I): CB 37.700 37.700 39.346 -1.646 RESID 104 (I): H 8.810 8.810 8.834 -0.024 RESID 105 (I): N 119.200 119.200 124.065 -4.865 RESID 105 (I): HA 5.310 5.310 4.816 0.494 RESID 105 (I): C 174.200 174.200 173.442 0.758 RESID 105 (I): CA 59.700 59.700 59.026 0.674 RESID 105 (I): CB 39.800 39.800 41.205 -1.405 RESID 105 (I): H 8.130 8.130 8.669 -0.539 RESID 106 (F): N 125.800 125.800 124.020 1.780 RESID 106 (F): HA 5.680 5.680 5.324 0.356 RESID 106 (F): C 173.500 173.500 173.205 0.295 RESID 106 (F): CA 56.000 56.000 55.737 0.263 RESID 106 (F): CB 43.000 43.000 42.096 0.904 RESID 106 (F): H 9.570 9.570 9.068 0.502 RESID 107 (L): N 125.900 125.900 123.997 1.903 RESID 107 (L): HA 5.300 5.300 4.352 0.948 RESID 107 (L): C 174.600 174.600 174.958 -0.358 RESID 107 (L): CA 53.300 53.300 52.164 1.136 RESID 107 (L): CB 44.400 44.400 43.132 1.268 RESID 107 (L): H 9.320 9.320 8.383 0.937 RESID 108 (Q): N 124.800 124.800 119.995 4.805 RESID 108 (Q): HA 4.670 4.670 4.506 0.164 RESID 108 (Q): C 173.900 173.900 174.854 -0.954 RESID 108 (Q): CA 55.500 55.500 54.847 0.653 RESID 108 (Q): CB 30.200 30.200 30.270 -0.070 RESID 108 (Q): H 8.620 8.620 8.021 0.599 RESID 109 (I): N 128.400 128.400 124.716 3.684 RESID 109 (I): HA 4.340 4.340 4.301 0.039 RESID 109 (I): C 173.800 173.800 174.880 -1.080 RESID 109 (I): CA 61.500 61.500 58.218 3.282 RESID 109 (I): CB 37.600 37.600 37.328 0.272 RESID 109 (I): H 8.550 8.550 8.317 0.233 RESID 110 (C): N 125.800 125.800 127.046 -1.246 RESID 110 (C): HA 5.340 5.340 4.513 0.827 RESID 110 (C): C 171.200 171.200 172.321 -1.121 RESID 110 (C): CA 54.400 54.400 55.883 -1.483 RESID 110 (C): CB 29.400 29.400 30.322 -0.922 RESID 110 (C): H 8.330 8.330 8.323 0.007 RESID 111 (P): HA 4.470 4.470 4.408 0.062 RESID 111 (P): CA 59.500 59.500 62.442 -2.942 RESID 112 (D): N 120.600 120.600 122.497 -1.897 RESID 112 (D): HA 4.260 4.260 4.350 -0.090 RESID 112 (D): C 177.400 177.400 177.856 -0.456 RESID 112 (D): CA 57.700 57.700 57.415 0.285 RESID 112 (D): CB 41.300 41.300 40.844 0.456 RESID 112 (D): H 8.390 8.390 8.845 -0.455 RESID 113 (G): N 103.400 103.400 108.845 -5.445 RESID 113 (G): C 174.500 174.500 172.918 1.582 RESID 113 (G): CA 45.500 45.500 44.969 0.531 RESID 113 (G): H 8.520 8.520 8.410 0.110 RESID 114 (A): N 122.000 122.000 124.754 -2.754 RESID 114 (A): HA 4.360 4.360 4.541 -0.181 RESID 114 (A): C 176.200 176.200 175.924 0.276 RESID 114 (A): CA 51.000 51.000 51.078 -0.078 RESID 114 (A): CB 20.500 20.500 20.534 -0.034 RESID 114 (A): H 7.560 7.560 7.925 -0.365 RESID 115 (S): N 115.900 115.900 116.577 -0.677 RESID 115 (S): HA 4.400 4.400 4.372 0.028 RESID 115 (S): C 175.600 175.600 176.191 -0.591 RESID 115 (S): CA 57.700 57.700 59.658 -1.958 RESID 115 (S): CB 64.400 64.400 63.199 1.201 RESID 115 (S): H 8.620 8.620 8.546 0.074 RESID 116 (I): N 123.700 123.700 128.045 -4.345 RESID 116 (I): HA 4.740 4.740 3.897 0.843 RESID 116 (I): C 177.600 177.600 177.311 0.289 RESID 116 (I): CA 61.900 61.900 64.517 -2.617 RESID 116 (I): CB 37.800 37.800 38.318 -0.518 RESID 116 (I): H 8.810 8.810 8.748 0.062 RESID 117 (K): N 119.200 119.200 120.029 -0.829 RESID 117 (K): HA 4.080 4.080 4.101 -0.021 RESID 117 (K): C 179.400 179.400 178.104 1.296 RESID 117 (K): CA 59.600 59.600 59.061 0.539 RESID 117 (K): CB 32.700 32.700 30.947 1.753 RESID 117 (K): H 8.140 8.140 8.587 -0.447 RESID 118 (K): N 118.700 118.700 119.175 -0.475 RESID 118 (K): HA 4.290 4.290 4.224 0.066 RESID 118 (K): C 178.700 178.700 179.014 -0.314 RESID 118 (K): CA 58.500 58.500 58.910 -0.410 RESID 118 (K): CB 32.500 32.500 31.938 0.562 RESID 118 (K): H 7.570 7.570 7.484 0.086 RESID 119 (K): N 118.900 118.900 120.008 -1.108 RESID 119 (K): HA 4.340 4.340 4.369 -0.029 RESID 119 (K): C 179.600 179.600 178.495 1.105 RESID 119 (K): CA 61.300 61.300 59.139 2.161 RESID 119 (K): CB 32.300 32.300 32.272 0.028 RESID 119 (K): H 8.450 8.450 7.914 0.536 RESID 120 (M): N 117.400 117.400 117.065 0.335 RESID 120 (M): HA 4.290 4.290 4.474 -0.184 RESID 120 (M): C 179.500 179.500 177.735 1.765 RESID 120 (M): CA 59.100 59.100 56.195 2.905 RESID 120 (M): CB 32.400 32.400 32.835 -0.435 RESID 120 (M): H 8.420 8.420 7.573 0.847 RESID 121 (V): N 121.800 121.800 120.343 1.457 RESID 121 (V): HA 3.980 3.980 3.754 0.226 RESID 121 (V): C 179.200 179.200 178.447 0.753 RESID 121 (V): CA 66.200 66.200 66.245 -0.045 RESID 121 (V): CB 32.300 32.300 31.675 0.625 RESID 121 (V): H 8.000 8.000 8.052 -0.052 RESID 122 (Y): N 121.300 121.300 119.415 1.885 RESID 122 (Y): HA 4.230 4.230 4.388 -0.158 RESID 122 (Y): C 180.700 180.700 176.479 4.221 RESID 122 (Y): CA 61.400 61.400 60.553 0.847 RESID 122 (Y): CB 38.300 38.300 37.617 0.683 RESID 122 (Y): H 8.610 8.610 8.401 0.209 RESID 123 (A): N 124.000 124.000 123.651 0.349 RESID 123 (A): HA 4.360 4.360 3.342 1.018 RESID 123 (A): C 180.800 180.800 179.117 1.683 RESID 123 (A): CA 55.800 55.800 54.795 1.005 RESID 123 (A): CB 18.200 18.200 17.977 0.224 RESID 123 (A): H 8.760 8.760 7.703 1.057 RESID 124 (S): N 113.200 113.200 113.107 0.093 RESID 124 (S): HA 4.340 4.340 4.298 0.042 RESID 124 (S): C 176.400 176.400 175.383 1.017 RESID 124 (S): CA 61.500 61.500 60.679 0.821 RESID 124 (S): CB 63.300 63.300 62.544 0.756 RESID 124 (S): H 8.500 8.500 8.011 0.489 RESID 125 (S): N 115.200 115.200 117.573 -2.373 RESID 125 (S): HA 4.460 4.460 4.501 -0.041 RESID 125 (S): C 173.100 173.100 175.190 -2.090 RESID 125 (S): CA 59.400 59.400 61.648 -2.248 RESID 125 (S): CB 63.400 63.400 63.724 -0.323 RESID 125 (S): H 7.480 7.480 7.245 0.235 RESID 126 (A): N 122.600 122.600 124.474 -1.874 RESID 126 (A): HA 3.780 3.780 4.096 -0.316 RESID 126 (A): C 178.600 178.600 179.013 -0.413 RESID 126 (A): CA 54.900 54.900 54.937 -0.037 RESID 126 (A): CB 18.700 18.700 18.159 0.541 RESID 126 (A): H 7.100 7.100 8.357 -1.257 RESID 127 (A): N 118.800 118.800 120.244 -1.444 RESID 127 (A): HA 3.860 3.860 3.886 -0.026 RESID 127 (A): C 179.700 179.700 178.559 1.141 RESID 127 (A): CA 55.200 55.200 55.198 0.002 RESID 127 (A): CB 17.700 17.700 18.244 -0.543 RESID 127 (A): H 8.480 8.480 8.318 0.162 RESID 128 (A): N 120.700 120.700 119.953 0.747 RESID 128 (A): HA 3.990 3.990 3.982 0.008 RESID 128 (A): C 180.600 180.600 178.889 1.711 RESID 128 (A): CA 55.100 55.100 54.604 0.496 RESID 128 (A): CB 17.900 17.900 18.410 -0.510 RESID 128 (A): H 7.800 7.800 7.836 -0.036 RESID 129 (I): N 114.900 114.900 119.368 -4.468 RESID 129 (I): HA 3.780 3.780 3.626 0.154 RESID 129 (I): C 176.100 176.100 176.774 -0.674 RESID 129 (I): CA 63.300 63.300 63.930 -0.630 RESID 129 (I): CB 37.200 37.200 38.050 -0.850 RESID 129 (I): H 7.180 7.180 7.854 -0.674 RESID 130 (K): N 122.400 122.400 118.616 3.784 RESID 130 (K): HA 3.870 3.870 3.627 0.243 RESID 130 (K): C 178.400 178.400 178.476 -0.076 RESID 130 (K): CA 61.100 61.100 59.446 1.654 RESID 130 (K): CB 31.500 31.500 31.654 -0.154 RESID 130 (K): H 7.870 7.870 8.218 -0.348 RESID 131 (T): N 113.000 113.000 116.014 -3.014 RESID 131 (T): HA 3.870 3.870 3.974 -0.104 RESID 131 (T): C 176.300 176.300 176.800 -0.500 RESID 131 (T): CA 65.900 65.900 65.385 0.515 RESID 131 (T): CB 68.700 68.700 68.346 0.354 RESID 131 (T): H 8.000 8.000 7.652 0.348 RESID 132 (S): N 117.300 117.300 117.371 -0.071 RESID 132 (S): HA 4.100 4.100 4.236 -0.136 RESID 132 (S): C 174.900 174.900 175.754 -0.854 RESID 132 (S): CA 61.900 61.900 61.379 0.521 RESID 132 (S): CB 63.300 63.300 63.252 0.048 RESID 132 (S): H 7.290 7.290 7.466 -0.176 RESID 133 (L): N 118.100 118.100 114.656 3.444 RESID 133 (L): HA 3.700 3.700 4.436 -0.736 RESID 133 (L): C 176.600 176.600 175.938 0.662 RESID 133 (L): CA 56.300 56.300 55.109 1.191 RESID 133 (L): CB 40.400 40.400 42.517 -2.117 RESID 133 (L): H 7.330 7.330 7.093 0.237 RESID 134 (G): N 105.600 105.600 105.395 0.205 RESID 134 (G): C 174.800 174.800 174.351 0.449 RESID 134 (G): CA 45.300 45.300 45.323 -0.023 RESID 134 (G): H 7.420 7.420 7.792 -0.372 RESID 135 (T): N 116.600 116.600 116.624 -0.024 RESID 135 (T): HA 3.870 3.870 4.014 -0.144 RESID 135 (T): C 176.000 176.000 175.273 0.727 RESID 135 (T): CA 63.900 63.900 65.752 -1.852 RESID 135 (T): CB 68.600 68.600 69.139 -0.539 RESID 135 (T): H 8.450 8.450 8.234 0.216 RESID 136 (G): N 109.300 109.300 106.259 3.041 RESID 136 (G): C 175.000 175.000 173.825 1.175 RESID 136 (G): CA 45.700 45.700 45.478 0.222 RESID 136 (G): H 8.720 8.720 8.466 0.254 RESID 137 (K): N 118.500 118.500 118.529 -0.029 RESID 137 (K): HA 4.500 4.500 4.358 0.142 RESID 137 (K): C 176.200 176.200 176.004 0.196 RESID 137 (K): CA 56.300 56.300 56.076 0.224 RESID 137 (K): CB 34.100 34.100 32.205 1.895 RESID 137 (K): H 8.110 8.110 8.175 -0.065 RESID 138 (I): N 111.400 111.400 113.693 -2.293 RESID 138 (I): HA 5.050 5.050 4.663 0.387 RESID 138 (I): C 174.700 174.700 174.396 0.304 RESID 138 (I): CA 59.500 59.500 58.578 0.922 RESID 138 (I): CB 41.600 41.600 41.358 0.242 RESID 138 (I): H 7.270 7.270 7.145 0.125 RESID 139 (L): N 124.600 124.600 124.724 -0.124 RESID 139 (L): HA 4.690 4.690 4.832 -0.142 RESID 139 (L): C 175.600 175.600 175.038 0.562 RESID 139 (L): CA 54.200 54.200 53.664 0.536 RESID 139 (L): CB 43.800 43.800 43.788 0.012 RESID 139 (L): H 8.450 8.450 8.263 0.187 RESID 140 (Q): N 123.500 123.500 123.595 -0.095 RESID 140 (Q): HA 5.350 5.350 5.660 -0.310 RESID 140 (Q): C 174.900 174.900 175.060 -0.160 RESID 140 (Q): CA 55.800 55.800 53.568 2.232 RESID 140 (Q): CB 30.900 30.900 31.384 -0.484 RESID 140 (Q): H 8.590 8.590 8.608 -0.018 RESID 141 (F): N 120.500 120.500 117.374 3.126 RESID 141 (F): HA 4.870 4.870 4.785 0.085 RESID 141 (F): C 174.700 174.700 173.447 1.253 RESID 141 (F): CA 57.300 57.300 56.503 0.797 RESID 141 (F): CB 42.800 42.800 40.943 1.857 RESID 141 (F): H 9.280 9.280 8.105 1.175 RESID 142 (Q): N 123.700 123.700 125.974 -2.274 RESID 142 (Q): HA 4.880 4.880 4.754 0.126 RESID 142 (Q): C 174.900 174.900 175.433 -0.533 RESID 142 (Q): CA 55.500 55.500 55.065 0.435 RESID 142 (Q): CB 30.200 30.200 29.600 0.600 RESID 142 (Q): H 9.080 9.080 8.574 0.506 RESID 143 (V): N 120.900 120.900 123.778 -2.878 RESID 143 (V): HA 4.600 4.600 4.669 -0.069 RESID 143 (V): C 174.800 174.800 174.729 0.071 RESID 143 (V): CA 60.900 60.900 60.418 0.482 RESID 143 (V): CB 35.700 35.700 33.947 1.753 RESID 143 (V): H 8.560 8.560 8.135 0.425 RESID 144 (S): N 120.500 120.500 119.239 1.261 RESID 144 (S): HA 4.740 4.740 4.728 0.012 RESID 144 (S): C 173.200 173.200 173.603 -0.403 RESID 144 (S): CA 58.200 58.200 56.432 1.768 RESID 144 (S): CB 65.600 65.600 63.599 2.001 RESID 144 (S): H 9.640 9.640 8.662 0.978 RESID 145 (D): N 118.600 118.600 122.846 -4.246 RESID 145 (D): HA 4.700 4.700 4.810 -0.110 RESID 145 (D): C 175.500 175.500 175.382 0.118 RESID 145 (D): CA 53.300 53.300 52.606 0.694 RESID 145 (D): CB 44.100 44.100 44.279 -0.180 RESID 145 (D): H 7.760 7.760 8.699 -0.939 RESID 146 (E): N 119.900 119.900 119.283 0.617 RESID 146 (E): HA 3.780 3.780 4.193 -0.413 RESID 146 (E): C 177.800 177.800 177.244 0.556 RESID 146 (E): CA 59.700 59.700 58.699 1.001 RESID 146 (E): CB 29.800 29.800 29.825 -0.025 RESID 146 (E): H 8.950 8.950 8.679 0.271 RESID 147 (S): N 116.700 116.700 114.868 1.832 RESID 147 (S): HA 4.190 4.190 4.415 -0.225 RESID 147 (S): C 176.600 176.600 175.857 0.743 RESID 147 (S): CA 61.500 61.500 59.852 1.649 RESID 147 (S): CB 60.100 60.100 63.266 -3.166 RESID 147 (S): H 8.660 8.660 8.152 0.508 RESID 148 (E): N 120.300 120.300 120.688 -0.388 RESID 148 (E): HA 4.160 4.160 4.055 0.105 RESID 148 (E): C 176.200 176.200 176.737 -0.537 RESID 148 (E): CA 57.600 57.600 58.876 -1.276 RESID 148 (E): CB 30.900 30.900 28.650 2.250 RESID 148 (E): H 7.940 7.940 8.646 -0.706 RESID 149 (M): N 116.000 116.000 116.649 -0.649 RESID 149 (M): HA 4.530 4.530 4.393 0.137 RESID 149 (M): C 173.000 173.000 176.621 -3.621 RESID 149 (M): CA 53.400 53.400 55.497 -2.097 RESID 149 (M): CB 32.900 32.900 31.619 1.281 RESID 149 (M): H 7.500 7.500 7.991 -0.491 RESID 150 (S): N 112.400 112.400 113.653 -1.253 RESID 150 (S): HA 4.710 4.710 4.410 0.300 RESID 150 (S): C 174.100 174.100 175.260 -1.160 RESID 150 (S): CA 56.900 56.900 55.762 1.138 RESID 150 (S): CB 65.300 65.300 64.839 0.461 RESID 150 (S): H 7.100 7.100 8.070 -0.970 RESID 151 (H): N 125.700 125.700 120.928 4.772 RESID 151 (H): HA 4.670 4.670 3.913 0.757 RESID 151 (H): C 175.900 175.900 176.659 -0.759 RESID 151 (H): CA 62.300 62.300 58.625 3.675 RESID 151 (H): CB 31.900 31.900 28.647 3.253 RESID 151 (H): H 9.510 9.510 8.338 1.172 RESID 152 (K): N 115.700 115.700 120.400 -4.700 RESID 152 (K): HA 3.690 3.690 3.869 -0.179 RESID 152 (K): C 178.700 178.700 178.898 -0.198 RESID 152 (K): CA 59.200 59.200 59.263 -0.063 RESID 152 (K): CB 32.700 32.700 31.637 1.062 RESID 152 (K): H 8.380 8.380 7.420 0.960 RESID 153 (E): N 117.400 117.400 119.155 -1.755 RESID 153 (E): HA 4.070 4.070 4.182 -0.112 RESID 153 (E): C 179.100 179.100 178.604 0.496 RESID 153 (E): CA 58.500 58.500 57.564 0.936 RESID 153 (E): CB 29.300 29.300 29.653 -0.353 RESID 153 (E): H 7.360 7.360 7.926 -0.566 RESID 154 (L): N 121.200 121.200 122.114 -0.914 RESID 154 (L): HA 3.530 3.530 3.918 -0.388 RESID 154 (L): C 178.300 178.300 177.417 0.883 RESID 154 (L): CA 57.300 57.300 58.251 -0.951 RESID 154 (L): CB 40.500 40.500 41.742 -1.242 RESID 154 (L): H 7.730 7.730 7.468 0.262 RESID 155 (L): N 118.500 118.500 115.497 3.003 RESID 155 (L): HA 3.410 3.410 4.344 -0.934 RESID 155 (L): C 179.900 179.900 178.500 1.400 RESID 155 (L): CA 57.600 57.600 57.873 -0.273 RESID 155 (L): CB 41.200 41.200 40.971 0.229 RESID 155 (L): H 8.350 8.350 7.790 0.560 RESID 156 (N): N 117.900 117.900 118.980 -1.080 RESID 156 (N): HA 4.360 4.360 4.305 0.055 RESID 156 (N): C 178.000 178.000 177.227 0.773 RESID 156 (N): CA 56.300 56.300 57.051 -0.751 RESID 156 (N): CB 38.400 38.400 38.594 -0.194 RESID 156 (N): H 7.750 7.750 7.587 0.163 RESID 157 (K): N 119.800 119.800 119.625 0.175 RESID 157 (K): HA 4.080 4.080 3.911 0.169 RESID 157 (K): C 179.800 179.800 178.662 1.138 RESID 157 (K): CA 59.100 59.100 58.975 0.125 RESID 157 (K): CB 32.500 32.500 31.449 1.051 RESID 157 (K): H 7.770 7.770 8.111 -0.341 RESID 158 (L): N 120.900 120.900 120.736 0.164 RESID 158 (L): HA 3.950 3.950 4.066 -0.116 RESID 158 (L): C 179.000 179.000 178.325 0.675 RESID 158 (L): CA 57.800 57.800 56.784 1.016 RESID 158 (L): CB 41.200 41.200 41.626 -0.426 RESID 158 (L): H 8.200 8.200 7.147 1.053 RESID 159 (G): N 106.500 106.500 105.937 0.563 RESID 159 (G): C 176.300 176.300 175.609 0.691 RESID 159 (G): CA 46.900 46.900 46.570 0.330 RESID 159 (G): H 8.290 8.290 7.741 0.549 RESID 160 (E): N 120.700 120.700 121.015 -0.315 RESID 160 (E): HA 4.070 4.070 4.072 -0.002 RESID 160 (E): C 177.800 177.800 177.973 -0.173 RESID 160 (E): CA 58.300 58.300 58.934 -0.634 RESID 160 (E): CB 30.000 30.000 29.822 0.178 RESID 160 (E): H 7.850 7.850 8.529 -0.679 RESID 161 (K): N 118.100 118.100 116.060 2.040 RESID 161 (K): HA 4.070 4.070 4.138 -0.068 RESID 161 (K): C 177.600 177.600 178.332 -0.732 RESID 161 (K): CA 57.800 57.800 56.673 1.127 RESID 161 (K): CB 33.200 33.200 32.117 1.083 RESID 161 (K): H 7.660 7.660 7.610 0.050 RESID 162 (Y): N 115.400 115.400 119.197 -3.797 RESID 162 (Y): HA 4.750 4.750 4.259 0.491 RESID 162 (Y): C 176.000 176.000 176.303 -0.303 RESID 162 (Y): CA 59.000 59.000 59.658 -0.658 RESID 162 (Y): CB 39.800 39.800 39.857 -0.057 RESID 162 (Y): H 8.090 8.090 7.472 0.618 RESID 163 (G): N 109.000 109.000 104.437 4.563 RESID 163 (G): C 173.500 173.500 174.513 -1.013 RESID 163 (G): CA 45.500 45.500 44.640 0.860 RESID 163 (G): H 8.090 8.090 7.838 0.252 RESID 164 (D): N 120.100 120.100 120.004 0.096 RESID 164 (D): HA 4.640 4.640 4.428 0.212 RESID 164 (D): C 175.300 175.300 174.778 0.522 RESID 164 (D): CA 54.600 54.600 57.092 -2.492 RESID 164 (D): CB 41.700 41.700 40.694 1.006 RESID 164 (D): H 8.320 8.320 8.755 -0.435 N HA C CA CB H RESID 3 (S): ----- -0.827 ----- -2.504 -2.351 ----- RESID 4 (G): 1.043 ----- -0.308 -0.184 ----- 0.106 RESID 5 (V): -1.980 0.312 0.237 -1.211 0.622 0.275 RESID 6 (M): -4.346 -0.100 -0.120 -0.680 1.640 -0.592 RESID 7 (V): 4.227 -0.287 0.564 2.612 -0.161 0.683 RESID 8 (D): 6.831 -0.202 0.375 1.843 4.012 0.236 RESID 9 (P): ----- -0.070 ----- -0.997 ----- ----- RESID 10 (D): -3.583 0.254 1.196 -0.890 -0.094 0.792 RESID 11 (V): 2.463 0.035 -1.132 0.973 -0.638 0.784 RESID 12 (Q): 0.823 -0.020 0.348 0.772 0.617 -0.889 RESID 13 (T): -2.315 -0.088 0.901 -0.300 -0.326 0.235 RESID 14 (S): 0.259 -0.024 -0.629 2.022 -0.550 0.347 RESID 15 (F): 1.876 -0.036 1.233 2.063 1.895 0.599 RESID 16 (Q): 3.011 -0.154 -0.260 0.110 0.090 0.246 RESID 17 (K): 0.066 -0.150 -3.413 0.657 0.789 -0.259 RESID 18 (L): -2.970 -0.115 -4.186 -0.063 1.831 -0.120 RESID 19 (S): -1.494 -0.405 -1.540 -1.503 1.527 -0.322 RESID 20 (E): 3.058 -0.023 -0.865 -0.609 0.342 0.365 RESID 21 (G): -1.946 ----- 0.563 2.257 ----- 0.517 RESID 22 (R): -1.379 -0.216 -0.588 0.086 -0.493 -0.082 RESID 23 (K): 3.057 -0.536 -1.194 0.897 -1.841 0.159 RESID 24 (E): -2.189 -0.083 0.867 0.445 0.620 0.569 RESID 25 (Y): -5.170 -0.141 -1.516 -2.083 0.035 -0.909 RESID 26 (R): -1.000 0.264 -0.718 -3.321 0.037 0.862 RESID 27 (Y): -2.648 -0.385 -1.079 -0.443 0.171 0.284 RESID 28 (I): -4.621 0.140 0.415 0.534 0.401 0.506 RESID 29 (I): 3.995 -0.854 0.564 1.631 -0.183 1.247 RESID 30 (F): 2.410 -0.080 -1.135 -0.611 -1.004 0.076 RESID 31 (K): -1.027 -0.276 -1.902 -1.158 1.348 -0.442 RESID 32 (I): -3.645 -0.114 1.295 1.176 1.018 -0.289 RESID 33 (D): 0.234 -0.048 -1.110 0.396 0.323 1.082 RESID 34 (E): 0.531 -0.504 -2.727 0.473 -2.213 0.083 RESID 35 (N): -3.463 -0.251 -1.423 -1.180 -1.311 -0.043 RESID 36 (K): -1.150 0.802 -0.866 0.138 3.397 0.169 RESID 37 (V): 0.901 0.081 0.241 -0.269 2.025 -0.114 RESID 38 (I): -1.573 -0.463 0.668 0.105 -0.157 0.845 RESID 39 (V): -4.452 -0.551 0.331 2.043 -0.150 0.744 RESID 40 (E): 2.783 -0.535 1.320 2.794 -1.411 -0.039 RESID 41 (A): -6.109 0.256 -2.682 1.029 2.660 -0.785 RESID 42 (A): -0.473 -0.325 -0.902 1.468 -2.471 -0.461 RESID 43 (V): 6.437 0.190 0.249 0.755 2.242 -0.558 RESID 44 (T): 6.190 0.272 -1.571 -0.869 0.512 0.711 RESID 45 (Q): -0.805 -0.246 2.678 0.825 -1.382 -0.825 RESID 46 (D): -0.871 -0.092 1.947 0.621 -0.066 -0.145 RESID 47 (Q): 1.016 -0.494 0.573 -0.221 0.712 -0.254 RESID 48 (L): 3.364 -0.303 -0.119 0.407 1.870 0.073 RESID 49 (G): -2.730 ----- 0.515 1.300 ----- -0.496 RESID 50 (I): -3.956 -0.115 0.703 0.191 -1.817 -0.164 RESID 51 (T): -0.110 0.297 -0.946 -3.406 0.552 -0.140 RESID 52 (G): 4.026 ----- 0.226 -0.220 ----- 0.142 RESID 53 (D): 0.005 0.196 2.943 -1.444 2.127 0.202 RESID 54 (D): 1.529 0.078 0.206 1.445 0.388 0.279 RESID 55 (Y): -4.720 0.020 2.620 2.544 -0.122 0.139 RESID 56 (D): -0.328 0.099 0.932 1.343 -0.138 0.241 RESID 57 (D): -2.628 0.247 0.288 -2.514 -1.491 -0.221 RESID 58 (S): 2.604 0.134 -0.872 0.646 -1.256 0.161 RESID 59 (S): -10.587 0.533 -2.279 -0.424 4.031 0.947 RESID 60 (K): 0.897 -0.364 -1.792 2.144 0.271 -0.934 RESID 61 (A): 0.536 -0.102 1.932 1.221 0.146 0.272 RESID 62 (A): -2.635 0.319 0.036 0.824 1.505 1.262 RESID 63 (F): 3.940 -0.894 -0.803 2.011 1.413 2.171 RESID 64 (D): -0.928 0.003 1.909 -0.408 -1.145 1.312 RESID 65 (K): 1.155 -0.208 0.486 1.974 1.006 -0.043 RESID 66 (F): 2.435 0.232 -1.935 -0.497 -0.180 0.325 RESID 67 (V): 1.929 -1.252 0.434 2.722 -0.013 0.483 RESID 68 (E): -2.591 -0.223 -0.178 0.230 0.048 -0.152 RESID 69 (D): 2.825 -0.209 -0.480 0.287 0.118 -0.066 RESID 70 (V): -2.377 -0.500 2.640 1.520 1.318 0.720 RESID 71 (K): 0.577 -0.544 -1.374 1.968 0.447 1.260 RESID 72 (S): -0.386 0.124 2.040 0.600 0.053 -0.210 RESID 73 (R): -0.609 -0.112 -1.771 -0.137 -0.080 1.034 RESID 74 (T): -6.442 0.029 -1.466 -3.591 1.564 -0.375 RESID 75 (D): -0.193 -0.304 0.914 0.574 -3.102 0.224 RESID 76 (N): -3.313 -0.550 -2.030 0.457 -1.724 1.668 RESID 77 (L): -12.250 -0.653 -2.273 -0.086 -4.465 -0.290 RESID 78 (T): -7.148 -0.274 -0.315 -1.042 0.061 0.242 RESID 79 (D): -3.360 -0.411 -0.380 -1.629 1.072 -0.376 RESID 80 (C): -0.995 -0.192 0.773 -1.305 -2.220 0.262 RESID 81 (R): -5.692 -0.579 1.300 0.293 4.885 0.253 RESID 82 (Y): -6.322 0.824 0.681 -1.192 -0.557 -1.078 RESID 83 (A): -3.428 0.572 1.115 1.691 1.952 0.008 RESID 84 (V): -12.986 0.726 2.862 -1.952 0.127 0.938 RESID 85 (F): -2.260 -0.541 3.529 0.309 2.780 0.278 RESID 86 (D): 7.212 -0.325 -3.402 1.126 -2.622 -1.390 RESID 87 (F): 12.554 -0.978 -1.015 3.135 0.006 1.028 RESID 88 (K): -0.653 0.485 0.854 -0.241 1.225 -0.774 RESID 89 (F): -4.417 0.714 -1.726 1.665 0.160 0.857 RESID 90 (T): -0.802 0.531 0.355 -0.404 0.976 -0.053 RESID 91 (C): -5.744 0.140 -1.055 0.023 0.189 0.007 RESID 92 (S): 1.214 -0.179 -0.417 -0.502 0.219 0.263 RESID 93 (R): -0.998 0.357 1.340 -1.369 4.111 -0.473 RESID 94 (V): -1.957 -0.487 1.077 2.279 -2.045 0.814 RESID 95 (G): -4.076 ----- 0.687 0.438 ----- 0.168 RESID 96 (A): -2.107 -0.276 0.999 1.421 -0.790 0.119 RESID 97 (G): 2.965 ----- -0.496 1.214 ----- -0.263 RESID 98 (T): -2.219 0.235 -0.072 -1.814 1.705 0.107 RESID 99 (S): -4.590 0.059 0.332 -0.005 0.783 0.405 RESID 100 (K): -0.380 -0.836 0.445 1.780 -1.882 -0.284 RESID 101 (M): -0.222 -0.232 -0.889 -0.513 -0.972 0.467 RESID 102 (D): -0.558 0.706 0.334 -1.129 0.833 -0.365 RESID 103 (K): 1.723 0.189 -0.263 -2.107 0.878 1.410 RESID 104 (I): -2.027 -0.594 1.520 0.582 -1.646 -0.024 RESID 105 (I): -4.865 0.494 0.758 0.674 -1.405 -0.539 RESID 106 (F): 1.780 0.356 0.295 0.263 0.904 0.502 RESID 107 (L): 1.903 0.948 -0.358 1.136 1.268 0.937 RESID 108 (Q): 4.805 0.164 -0.954 0.653 -0.070 0.599 RESID 109 (I): 3.684 0.039 -1.080 3.282 0.272 0.233 RESID 110 (C): -1.246 0.827 -1.121 -1.483 -0.922 0.007 RESID 111 (P): ----- 0.062 ----- -2.942 ----- ----- RESID 112 (D): -1.897 -0.090 -0.456 0.285 0.456 -0.455 RESID 113 (G): -5.445 ----- 1.582 0.531 ----- 0.110 RESID 114 (A): -2.754 -0.181 0.276 -0.078 -0.034 -0.365 RESID 115 (S): -0.677 0.028 -0.591 -1.958 1.201 0.074 RESID 116 (I): -4.345 0.843 0.289 -2.617 -0.518 0.062 RESID 117 (K): -0.829 -0.021 1.296 0.539 1.753 -0.447 RESID 118 (K): -0.475 0.066 -0.314 -0.410 0.562 0.086 RESID 119 (K): -1.108 -0.029 1.105 2.161 0.028 0.536 RESID 120 (M): 0.335 -0.184 1.765 2.905 -0.435 0.847 RESID 121 (V): 1.457 0.226 0.753 -0.045 0.625 -0.052 RESID 122 (Y): 1.885 -0.158 4.221 0.847 0.683 0.209 RESID 123 (A): 0.349 1.018 1.683 1.005 0.224 1.057 RESID 124 (S): 0.093 0.042 1.017 0.821 0.756 0.489 RESID 125 (S): -2.373 -0.041 -2.090 -2.248 -0.323 0.235 RESID 126 (A): -1.874 -0.316 -0.413 -0.037 0.541 -1.257 RESID 127 (A): -1.444 -0.026 1.141 0.002 -0.543 0.162 RESID 128 (A): 0.747 0.008 1.711 0.496 -0.510 -0.036 RESID 129 (I): -4.468 0.154 -0.674 -0.630 -0.850 -0.674 RESID 130 (K): 3.784 0.243 -0.076 1.654 -0.154 -0.348 RESID 131 (T): -3.014 -0.104 -0.500 0.515 0.354 0.348 RESID 132 (S): -0.071 -0.136 -0.854 0.521 0.048 -0.176 RESID 133 (L): 3.444 -0.736 0.662 1.191 -2.117 0.237 RESID 134 (G): 0.205 ----- 0.449 -0.023 ----- -0.372 RESID 135 (T): -0.024 -0.144 0.727 -1.852 -0.539 0.216 RESID 136 (G): 3.041 ----- 1.175 0.222 ----- 0.254 RESID 137 (K): -0.029 0.142 0.196 0.224 1.895 -0.065 RESID 138 (I): -2.293 0.387 0.304 0.922 0.242 0.125 RESID 139 (L): -0.124 -0.142 0.562 0.536 0.012 0.187 RESID 140 (Q): -0.095 -0.310 -0.160 2.232 -0.484 -0.018 RESID 141 (F): 3.126 0.085 1.253 0.797 1.857 1.175 RESID 142 (Q): -2.274 0.126 -0.533 0.435 0.600 0.506 RESID 143 (V): -2.878 -0.069 0.071 0.482 1.753 0.425 RESID 144 (S): 1.261 0.012 -0.403 1.768 2.001 0.978 RESID 145 (D): -4.246 -0.110 0.118 0.694 -0.180 -0.939 RESID 146 (E): 0.617 -0.413 0.556 1.001 -0.025 0.271 RESID 147 (S): 1.832 -0.225 0.743 1.649 -3.166 0.508 RESID 148 (E): -0.388 0.105 -0.537 -1.276 2.250 -0.706 RESID 149 (M): -0.649 0.137 -3.621 -2.097 1.281 -0.491 RESID 150 (S): -1.253 0.300 -1.160 1.138 0.461 -0.970 RESID 151 (H): 4.772 0.757 -0.759 3.675 3.253 1.172 RESID 152 (K): -4.700 -0.179 -0.198 -0.063 1.062 0.960 RESID 153 (E): -1.755 -0.112 0.496 0.936 -0.353 -0.566 RESID 154 (L): -0.914 -0.388 0.883 -0.951 -1.242 0.262 RESID 155 (L): 3.003 -0.934 1.400 -0.273 0.229 0.560 RESID 156 (N): -1.080 0.055 0.773 -0.751 -0.194 0.163 RESID 157 (K): 0.175 0.169 1.138 0.125 1.051 -0.341 RESID 158 (L): 0.164 -0.116 0.675 1.016 -0.426 1.053 RESID 159 (G): 0.563 ----- 0.691 0.330 ----- 0.549 RESID 160 (E): -0.315 -0.002 -0.173 -0.634 0.178 -0.679 RESID 161 (K): 2.040 -0.068 -0.732 1.127 1.083 0.050 RESID 162 (Y): -3.797 0.491 -0.303 -0.658 -0.057 0.618 RESID 163 (G): 4.563 ----- -1.013 0.860 ----- 0.252 RESID 164 (D): 0.096 0.212 0.522 -2.492 1.006 -0.435 DATA CS_STAT_INFO N RMS: 3.457 ppm Count: 160 Average Difference: 0.645 +/- 3.407 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 174 Average Difference: 0.039 +/- 0.392 ppm DATA CS_STAT_INFO C RMS: 1.332 ppm Count: 159 Average Difference: -0.035 +/- 1.336 ppm DATA CS_STAT_INFO CA RMS: 1.412 ppm Count: 163 Average Difference: -0.247 +/- 1.394 ppm DATA CS_STAT_INFO CB RMS: 1.475 ppm Count: 150 Average Difference: -0.273 +/- 1.455 ppm DATA CS_STAT_INFO HN RMS: 0.611 ppm Count: 160 Average Difference: -0.153 +/- 0.593 ppm