For BMRB entry 18796: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (T): N 112.900 112.900 113.082 -0.182 RESID 2 (T): C 173.400 173.400 173.219 0.181 RESID 2 (T): CA 60.600 60.600 61.370 -0.770 RESID 2 (T): CB 71.600 71.600 71.193 0.407 RESID 2 (T): H 8.280 8.280 8.250 0.030 RESID 3 (S): N 120.900 120.900 118.859 2.041 RESID 3 (S): C 175.500 175.500 172.547 2.953 RESID 3 (S): CA 56.500 56.500 56.484 0.016 RESID 3 (S): CB 65.000 65.000 64.393 0.607 RESID 3 (S): H 8.860 8.860 7.989 0.871 RESID 4 (T): N 116.800 116.800 122.175 -5.375 RESID 4 (T): C 174.500 174.500 172.773 1.727 RESID 4 (T): CA 60.900 60.900 61.200 -0.299 RESID 4 (T): CB 70.200 70.200 71.279 -1.079 RESID 4 (T): H 8.550 8.550 7.785 0.765 RESID 5 (V): N 128.800 128.800 126.776 2.024 RESID 5 (V): C 174.500 174.500 174.714 -0.214 RESID 5 (V): CA 59.300 59.300 60.540 -1.240 RESID 5 (V): CB 33.500 33.500 33.926 -0.426 RESID 5 (V): H 8.590 8.590 8.070 0.520 RESID 6 (T): N 115.300 115.300 122.552 -7.252 RESID 6 (T): C 172.800 172.800 173.225 -0.425 RESID 6 (T): CA 58.300 58.300 61.398 -3.098 RESID 6 (T): CB 70.500 70.500 72.404 -1.904 RESID 6 (T): H 8.700 8.700 8.122 0.578 RESID 7 (G): N 105.800 105.800 110.257 -4.457 RESID 7 (G): C 172.300 172.300 171.828 0.472 RESID 7 (G): CA 44.100 44.100 43.792 0.308 RESID 7 (G): H 8.610 8.610 8.462 0.148 RESID 8 (G): N 106.400 106.400 107.618 -1.218 RESID 8 (G): C 172.900 172.900 171.235 1.665 RESID 8 (G): CA 45.500 45.500 44.522 0.978 RESID 8 (G): H 9.000 9.000 7.408 1.592 RESID 9 (Y): N 121.000 121.000 120.836 0.164 RESID 9 (Y): C 172.500 172.500 173.215 -0.715 RESID 9 (Y): CA 56.800 56.800 56.267 0.532 RESID 9 (Y): CB 40.500 40.500 42.862 -2.362 RESID 9 (Y): H 8.190 8.190 8.330 -0.140 RESID 10 (A): N 126.600 126.600 126.952 -0.352 RESID 10 (A): C 174.200 174.200 174.870 -0.670 RESID 10 (A): CA 48.200 48.200 50.023 -1.823 RESID 10 (A): CB 22.200 22.200 23.004 -0.804 RESID 10 (A): H 6.970 6.970 8.159 -1.189 RESID 11 (Q): N 119.300 119.300 120.459 -1.159 RESID 11 (Q): C 175.300 175.300 175.440 -0.140 RESID 11 (Q): CA 53.700 53.700 54.001 -0.301 RESID 11 (Q): CB 32.500 32.500 32.956 -0.456 RESID 11 (Q): H 8.290 8.290 8.484 -0.194 RESID 12 (S): N 124.100 124.100 117.430 6.670 RESID 12 (S): C 172.500 172.500 173.192 -0.692 RESID 12 (S): CA 56.900 56.900 56.296 0.604 RESID 12 (S): CB 63.600 63.600 66.194 -2.594 RESID 12 (S): H 9.220 9.220 8.848 0.372 RESID 13 (D): N 123.900 123.900 123.152 0.748 RESID 13 (D): C 174.600 174.600 173.942 0.658 RESID 13 (D): CA 52.500 52.500 53.068 -0.568 RESID 13 (D): CB 41.900 41.900 45.161 -3.261 RESID 13 (D): H 9.080 9.080 8.280 0.800 RESID 14 (A): N 127.700 127.700 127.088 0.612 RESID 14 (A): C 176.000 176.000 176.956 -0.956 RESID 14 (A): CA 49.800 49.800 50.256 -0.456 RESID 14 (A): CB 19.400 19.400 19.962 -0.562 RESID 14 (A): H 8.550 8.550 8.143 0.407 RESID 15 (Q): N 122.400 122.400 126.207 -3.807 RESID 15 (Q): C 176.500 176.500 176.636 -0.136 RESID 15 (Q): CA 56.800 56.800 56.494 0.306 RESID 15 (Q): CB 27.900 27.900 29.051 -1.151 RESID 15 (Q): H 8.310 8.310 8.580 -0.270 RESID 16 (G): N 112.200 112.200 112.171 0.029 RESID 16 (G): C 174.400 174.400 174.161 0.239 RESID 16 (G): CA 44.900 44.900 45.244 -0.344 RESID 16 (G): H 8.590 8.590 8.759 -0.169 RESID 17 (Q): N 119.300 119.300 119.618 -0.318 RESID 17 (Q): C 176.100 176.100 174.928 1.172 RESID 17 (Q): CA 54.600 54.600 53.745 0.855 RESID 17 (Q): CB 28.400 28.400 31.061 -2.661 RESID 17 (Q): H 8.080 8.080 7.647 0.433 RESID 18 (M): N 119.800 119.800 123.275 -3.475 RESID 18 (M): C 175.400 175.400 174.946 0.454 RESID 18 (M): CA 55.700 55.700 54.918 0.782 RESID 18 (M): CB 31.800 31.800 31.881 -0.081 RESID 18 (M): H 8.370 8.370 8.543 -0.173 RESID 19 (N): N 117.900 117.900 119.322 -1.422 RESID 19 (N): C 174.400 174.400 172.848 1.552 RESID 19 (N): CA 52.300 52.300 52.882 -0.582 RESID 19 (N): CB 39.400 39.400 39.982 -0.582 RESID 19 (N): H 7.990 7.990 8.169 -0.179 RESID 20 (K): N 120.800 120.800 120.166 0.634 RESID 20 (K): C 176.300 176.300 175.058 1.242 RESID 20 (K): CA 55.700 55.700 55.466 0.234 RESID 20 (K): CB 31.900 31.900 36.221 -4.321 RESID 20 (K): H 8.340 8.340 8.468 -0.128 RESID 21 (M): N 120.000 120.000 119.380 0.620 RESID 21 (M): C 175.000 175.000 174.745 0.255 RESID 21 (M): CA 54.500 54.500 54.406 0.094 RESID 21 (M): CB 34.600 34.600 37.964 -3.364 RESID 21 (M): H 8.480 8.480 8.316 0.164 RESID 22 (G): N 110.900 110.900 107.599 3.301 RESID 22 (G): C 175.000 175.000 172.285 2.715 RESID 22 (G): CA 43.600 43.600 44.211 -0.611 RESID 22 (G): H 8.370 8.370 8.322 0.048 RESID 23 (G): N 110.600 110.600 109.863 0.737 RESID 23 (G): C 172.400 172.400 171.366 1.034 RESID 23 (G): CA 45.900 45.900 44.289 1.611 RESID 23 (G): H 8.200 8.200 8.001 0.199 RESID 24 (F): N 121.900 121.900 119.075 2.825 RESID 24 (F): C 169.600 169.600 173.386 -3.786 RESID 24 (F): CA 54.600 54.600 55.730 -1.130 RESID 24 (F): CB 43.000 43.000 44.031 -1.031 RESID 24 (F): H 9.310 9.310 8.596 0.714 RESID 25 (N): N 117.900 117.900 120.003 -2.103 RESID 25 (N): C 172.100 172.100 173.096 -0.996 RESID 25 (N): CA 50.600 50.600 51.707 -1.107 RESID 25 (N): CB 42.100 42.100 41.755 0.345 RESID 25 (N): H 8.390 8.390 7.713 0.677 RESID 26 (L): N 125.500 125.500 122.144 3.356 RESID 26 (L): C 175.400 175.400 175.391 0.009 RESID 26 (L): CA 53.100 53.100 54.134 -1.034 RESID 26 (L): CB 46.200 46.200 46.369 -0.169 RESID 26 (L): H 9.260 9.260 8.095 1.165 RESID 27 (K): N 117.600 117.600 124.454 -6.854 RESID 27 (K): C 174.700 174.700 175.281 -0.581 RESID 27 (K): CA 55.000 55.000 54.375 0.625 RESID 27 (K): CB 36.300 36.300 36.000 0.300 RESID 27 (K): H 8.770 8.770 8.520 0.250 RESID 28 (Y): N 120.700 120.700 124.437 -3.737 RESID 28 (Y): C 172.300 172.300 173.611 -1.311 RESID 28 (Y): CA 55.700 55.700 56.745 -1.045 RESID 28 (Y): CB 41.600 41.600 42.795 -1.195 RESID 28 (Y): H 8.330 8.330 8.456 -0.126 RESID 29 (R): N 129.600 129.600 127.022 2.578 RESID 29 (R): C 172.500 172.500 173.890 -1.390 RESID 29 (R): CA 52.700 52.700 53.802 -1.102 RESID 29 (R): CB 33.900 33.900 34.486 -0.586 RESID 29 (R): H 8.700 8.700 7.657 1.043 RESID 30 (Y): N 126.300 126.300 126.752 -0.452 RESID 30 (Y): C 174.800 174.800 173.402 1.398 RESID 30 (Y): CA 56.500 56.500 57.188 -0.688 RESID 30 (Y): CB 42.000 42.000 42.492 -0.492 RESID 30 (Y): H 8.820 8.820 8.012 0.808 RESID 31 (E): N 128.000 128.000 124.394 3.606 RESID 31 (E): C 174.200 174.200 174.491 -0.291 RESID 31 (E): CA 54.500 54.500 54.215 0.285 RESID 31 (E): CB 31.900 31.900 34.219 -2.319 RESID 31 (E): H 8.190 8.190 7.864 0.326 RESID 32 (E): N 121.200 121.200 122.334 -1.134 RESID 32 (E): C 176.600 176.600 176.358 0.242 RESID 32 (E): CA 54.100 54.100 55.303 -1.203 RESID 32 (E): CB 29.900 29.900 31.090 -1.190 RESID 32 (E): H 8.990 8.990 8.591 0.399 RESID 33 (D): N 120.900 120.900 126.240 -5.340 RESID 33 (D): C 176.700 176.700 176.351 0.349 RESID 33 (D): CA 55.400 55.400 56.278 -0.878 RESID 33 (D): CB 39.800 39.800 40.531 -0.731 RESID 33 (D): H 8.510 8.510 8.586 -0.076 RESID 34 (N): N 114.600 114.600 116.500 -1.900 RESID 34 (N): C 174.100 174.100 174.908 -0.808 RESID 34 (N): CA 53.100 53.100 53.409 -0.309 RESID 34 (N): CB 37.400 37.400 39.501 -2.100 RESID 34 (N): H 8.370 8.370 8.409 -0.039 RESID 35 (S): N 112.400 112.400 114.959 -2.559 RESID 35 (S): CA 54.000 54.000 55.902 -1.902 RESID 35 (S): CB 64.400 64.400 63.696 0.704 RESID 35 (S): H 7.140 7.140 7.940 -0.800 RESID 36 (P): CA 62.900 62.900 62.994 -0.094 RESID 36 (P): CB 31.200 31.200 32.228 -1.028 RESID 37 (L): N 122.800 122.800 123.486 -0.686 RESID 37 (L): C 176.200 176.200 176.147 0.053 RESID 37 (L): CA 53.500 53.500 54.021 -0.521 RESID 37 (L): CB 43.100 43.100 45.374 -2.274 RESID 37 (L): H 7.840 7.840 7.978 -0.138 RESID 38 (G): N 116.500 116.500 113.091 3.409 RESID 38 (G): C 172.700 172.700 172.112 0.588 RESID 38 (G): CA 44.300 44.300 44.485 -0.185 RESID 38 (G): H 8.970 8.970 8.163 0.807 RESID 39 (V): N 116.200 116.200 125.642 -9.442 RESID 39 (V): C 171.700 171.700 173.716 -2.016 RESID 39 (V): CA 58.700 58.700 60.326 -1.626 RESID 39 (V): CB 35.400 35.400 35.118 0.282 RESID 39 (V): H 7.880 7.880 7.597 0.283 RESID 40 (I): N 124.500 124.500 128.607 -4.107 RESID 40 (I): C 171.600 171.600 174.505 -2.905 RESID 40 (I): CA 58.200 58.200 59.318 -1.118 RESID 40 (I): CB 43.700 43.700 41.134 2.566 RESID 40 (I): H 9.050 9.050 8.171 0.879 RESID 41 (G): N 111.400 111.400 113.391 -1.991 RESID 41 (G): C 171.900 171.900 172.057 -0.157 RESID 41 (G): CA 42.800 42.800 43.682 -0.882 RESID 41 (G): H 8.850 8.850 8.409 0.441 RESID 42 (S): N 116.500 116.500 119.687 -3.187 RESID 42 (S): C 171.900 171.900 172.774 -0.874 RESID 42 (S): CA 55.900 55.900 55.699 0.201 RESID 42 (S): CB 62.300 62.300 65.361 -3.061 RESID 42 (S): H 9.080 9.080 8.033 1.047 RESID 43 (F): N 128.900 128.900 124.707 4.193 RESID 43 (F): C 172.600 172.600 175.528 -2.928 RESID 43 (F): CA 55.800 55.800 56.116 -0.316 RESID 43 (F): CB 42.700 42.700 41.790 0.910 RESID 43 (F): H 9.170 9.170 8.292 0.878 RESID 44 (T): N 126.300 126.300 115.695 10.605 RESID 44 (T): C 171.100 171.100 173.454 -2.354 RESID 44 (T): CA 60.000 60.000 60.094 -0.094 RESID 44 (T): CB 69.700 69.700 70.999 -1.299 RESID 44 (T): H 8.710 8.710 8.647 0.063 RESID 45 (Y): N 125.400 125.400 124.599 0.801 RESID 45 (Y): C 173.800 173.800 175.339 -1.539 RESID 45 (Y): CA 55.400 55.400 56.448 -1.048 RESID 45 (Y): CB 40.700 40.700 41.006 -0.306 RESID 45 (Y): H 8.080 8.080 8.735 -0.655 RESID 46 (T): N 117.200 117.200 113.540 3.660 RESID 46 (T): C 171.600 171.600 173.208 -1.608 RESID 46 (T): CA 58.500 58.500 59.806 -1.306 RESID 46 (T): CB 71.100 71.100 72.093 -0.993 RESID 46 (T): H 8.500 8.500 8.681 -0.181 RESID 47 (E): N 111.600 111.600 122.464 -10.864 RESID 47 (E): CA 54.100 54.100 54.066 0.033 RESID 47 (E): CB 32.100 32.100 34.301 -2.201 RESID 47 (E): H 8.130 8.130 8.691 -0.561 RESID 48 (K): CA 55.900 55.900 56.451 -0.551 RESID 49 (S): N 123.300 123.300 120.089 3.211 RESID 49 (S): C 174.100 174.100 174.149 -0.049 RESID 49 (S): CA 58.000 58.000 58.215 -0.215 RESID 49 (S): CB 63.700 63.700 64.305 -0.605 RESID 49 (S): H 8.880 8.880 8.444 0.436 RESID 50 (R): N 123.700 123.700 124.562 -0.862 RESID 50 (R): C 176.100 176.100 175.517 0.583 RESID 50 (R): CA 55.900 55.900 55.885 0.015 RESID 50 (R): CB 30.600 30.600 31.456 -0.856 RESID 50 (R): H 8.530 8.530 8.332 0.198 RESID 51 (T): N 115.100 115.100 118.207 -3.107 RESID 51 (T): C 174.400 174.400 173.749 0.651 RESID 51 (T): CA 61.100 61.100 61.786 -0.686 RESID 51 (T): CB 69.200 69.200 70.595 -1.395 RESID 51 (T): H 8.200 8.200 8.366 -0.166 RESID 52 (A): N 126.300 126.300 127.231 -0.931 RESID 52 (A): C 178.100 178.100 176.733 1.367 RESID 52 (A): CA 52.000 52.000 52.215 -0.215 RESID 52 (A): CB 18.800 18.800 19.200 -0.400 RESID 52 (A): H 8.400 8.400 8.555 -0.154 RESID 53 (S): N 115.000 115.000 117.544 -2.544 RESID 53 (S): C 174.800 174.800 175.700 -0.900 RESID 53 (S): CA 58.500 58.500 59.130 -0.631 RESID 53 (S): CB 62.500 62.500 63.539 -1.039 RESID 53 (S): H 8.260 8.260 8.822 -0.562 RESID 54 (S): N 116.700 116.700 118.424 -1.724 RESID 54 (S): C 175.000 175.000 175.861 -0.861 RESID 54 (S): CA 58.300 58.300 59.853 -1.553 RESID 54 (S): CB 62.700 62.700 63.571 -0.871 RESID 54 (S): H 8.020 8.020 8.570 -0.550 RESID 55 (G): N 110.700 110.700 107.889 2.811 RESID 55 (G): C 173.700 173.700 173.747 -0.047 RESID 55 (G): CA 44.700 44.700 44.749 -0.049 RESID 55 (G): H 8.180 8.180 8.588 -0.408 RESID 56 (D): N 120.500 120.500 120.542 -0.042 RESID 56 (D): C 175.500 175.500 175.661 -0.161 RESID 56 (D): CA 53.700 53.700 54.101 -0.401 RESID 56 (D): CB 40.500 40.500 41.274 -0.774 RESID 56 (D): H 7.840 7.840 8.192 -0.352 RESID 57 (Y): N 120.800 120.800 118.863 1.937 RESID 57 (Y): C 175.500 175.500 174.061 1.439 RESID 57 (Y): CA 57.100 57.100 57.196 -0.096 RESID 57 (Y): CB 37.900 37.900 40.339 -2.439 RESID 57 (Y): H 8.070 8.070 7.965 0.105 RESID 58 (N): N 121.200 121.200 120.877 0.323 RESID 58 (N): C 173.900 173.900 174.582 -0.682 RESID 58 (N): CA 52.500 52.500 52.257 0.243 RESID 58 (N): CB 39.100 39.100 41.590 -2.490 RESID 58 (N): H 8.190 8.190 8.614 -0.424 RESID 59 (K): N 120.700 120.700 122.941 -2.241 RESID 59 (K): C 171.600 171.600 175.250 -3.650 RESID 59 (K): CA 55.200 55.200 55.155 0.045 RESID 59 (K): CB 33.800 33.800 33.109 0.691 RESID 59 (K): H 8.110 8.110 8.810 -0.700 RESID 60 (N): N 122.100 122.100 124.020 -1.920 RESID 60 (N): C 175.200 175.200 174.091 1.109 RESID 60 (N): CA 51.800 51.800 52.423 -0.624 RESID 60 (N): CB 39.800 39.800 41.589 -1.789 RESID 60 (N): H 8.270 8.270 8.872 -0.602 RESID 61 (Q): N 119.800 119.800 124.462 -4.662 RESID 61 (Q): C 173.400 173.400 173.932 -0.532 RESID 61 (Q): CA 54.400 54.400 54.647 -0.247 RESID 61 (Q): CB 34.900 34.900 33.463 1.437 RESID 61 (Q): H 8.470 8.470 8.476 -0.006 RESID 62 (Y): N 122.900 122.900 123.174 -0.274 RESID 62 (Y): C 171.500 171.500 173.285 -1.785 RESID 62 (Y): CA 56.400 56.400 56.326 0.074 RESID 62 (Y): CB 39.800 39.800 42.679 -2.880 RESID 62 (Y): H 8.550 8.550 8.215 0.335 RESID 63 (Y): N 123.100 123.100 124.469 -1.369 RESID 63 (Y): C 174.000 174.000 174.622 -0.622 RESID 63 (Y): CA 54.300 54.300 55.261 -0.961 RESID 63 (Y): CB 41.400 41.400 42.193 -0.793 RESID 63 (Y): H 8.270 8.270 8.337 -0.067 RESID 64 (G): N 106.200 106.200 109.090 -2.890 RESID 64 (G): C 174.200 174.200 171.615 2.585 RESID 64 (G): CA 44.200 44.200 43.960 0.240 RESID 64 (G): H 8.580 8.580 8.516 0.064 RESID 65 (I): N 127.900 127.900 124.680 3.220 RESID 65 (I): C 174.400 174.400 173.702 0.698 RESID 65 (I): CA 59.700 59.700 59.287 0.413 RESID 65 (I): CB 39.300 39.300 41.044 -1.744 RESID 65 (I): H 8.940 8.940 8.458 0.482 RESID 66 (T): N 115.300 115.300 123.790 -8.490 RESID 66 (T): C 172.500 172.500 172.252 0.248 RESID 66 (T): CA 58.400 58.400 59.845 -1.445 RESID 66 (T): CB 72.900 72.900 71.378 1.522 RESID 66 (T): H 8.750 8.750 7.973 0.777 RESID 67 (A): N 119.100 119.100 124.756 -5.656 RESID 67 (A): C 176.500 176.500 174.975 1.525 RESID 67 (A): CA 51.400 51.400 50.726 0.674 RESID 67 (A): CB 22.100 22.100 22.498 -0.398 RESID 67 (A): H 9.240 9.240 8.444 0.796 RESID 68 (G): N 104.300 104.300 106.714 -2.414 RESID 68 (G): CA 45.600 45.600 43.435 2.164 RESID 68 (G): H 8.830 8.830 8.072 0.758 RESID 69 (P): CA 61.000 61.000 62.154 -1.154 RESID 69 (P): CB 32.600 32.600 33.313 -0.713 RESID 70 (A): N 120.000 120.000 120.259 -0.259 RESID 70 (A): C 175.200 175.200 175.404 -0.204 RESID 70 (A): CA 49.300 49.300 51.005 -1.705 RESID 70 (A): CB 20.800 20.800 22.562 -1.762 RESID 70 (A): H 7.760 7.760 7.754 0.006 RESID 71 (Y): N 125.400 125.400 121.008 4.392 RESID 71 (Y): C 173.900 173.900 174.957 -1.057 RESID 71 (Y): CA 55.700 55.700 57.354 -1.654 RESID 71 (Y): CB 41.500 41.500 42.118 -0.618 RESID 71 (Y): H 9.640 9.640 8.900 0.740 RESID 72 (R): N 131.000 131.000 124.583 6.417 RESID 72 (R): C 173.900 173.900 175.311 -1.411 RESID 72 (R): CA 55.700 55.700 55.134 0.566 RESID 72 (R): CB 29.300 29.300 31.954 -2.654 RESID 72 (R): H 8.780 8.780 8.649 0.131 RESID 73 (I): N 129.200 129.200 120.381 8.819 RESID 73 (I): C 176.200 176.200 175.818 0.382 RESID 73 (I): CA 62.500 62.500 60.358 2.143 RESID 73 (I): H 8.380 8.380 8.036 0.344 RESID 74 (N): N 114.600 114.600 121.679 -7.079 RESID 74 (N): C 174.600 174.600 174.119 0.481 RESID 74 (N): CA 51.600 51.600 54.324 -2.724 RESID 74 (N): CB 36.700 36.700 37.512 -0.812 RESID 74 (N): H 7.870 7.870 8.995 -1.125 RESID 75 (D): N 113.700 113.700 110.602 3.098 RESID 75 (D): C 175.500 175.500 175.234 0.266 RESID 75 (D): CA 56.400 56.400 55.010 1.390 RESID 75 (D): CB 39.500 39.500 39.441 0.059 RESID 75 (D): H 8.270 8.270 8.151 0.119 RESID 76 (W): N 113.500 113.500 121.422 -7.922 RESID 76 (W): C 176.100 176.100 175.088 1.012 RESID 76 (W): CA 55.500 55.500 58.967 -3.467 RESID 76 (W): H 7.960 7.960 7.896 0.064 RESID 77 (A): N 124.400 124.400 118.699 5.701 RESID 77 (A): C 175.300 175.300 174.754 0.546 RESID 77 (A): CA 51.600 51.600 51.395 0.205 RESID 77 (A): CB 21.200 21.200 22.058 -0.858 RESID 77 (A): H 7.670 7.670 7.817 -0.147 RESID 78 (S): N 113.500 113.500 114.364 -0.864 RESID 78 (S): C 176.100 176.100 173.222 2.878 RESID 78 (S): CA 57.000 57.000 56.497 0.503 RESID 78 (S): CB 64.900 64.900 65.490 -0.590 RESID 78 (S): H 8.010 8.010 8.550 -0.540 RESID 79 (I): N 120.000 120.000 124.460 -4.460 RESID 79 (I): C 172.300 172.300 173.443 -1.143 RESID 79 (I): CA 58.000 58.000 59.287 -1.287 RESID 79 (I): CB 41.900 41.900 42.112 -0.212 RESID 79 (I): H 8.950 8.950 8.366 0.584 RESID 80 (Y): N 119.800 119.800 123.477 -3.677 RESID 80 (Y): C 172.900 172.900 173.434 -0.534 RESID 80 (Y): CA 55.500 55.500 55.733 -0.232 RESID 80 (Y): CB 40.900 40.900 41.344 -0.444 RESID 80 (Y): H 8.220 8.220 8.412 -0.192 RESID 81 (G): N 105.500 105.500 107.161 -1.661 RESID 81 (G): C 170.700 170.700 172.379 -1.679 RESID 81 (G): CA 43.800 43.800 44.230 -0.430 RESID 81 (G): H 7.970 7.970 8.229 -0.259 RESID 82 (V): N 110.800 110.800 118.610 -7.810 RESID 82 (V): C 174.200 174.200 174.029 0.171 RESID 82 (V): CA 57.900 57.900 59.595 -1.695 RESID 82 (V): CB 35.100 35.100 35.495 -0.395 RESID 82 (V): H 8.430 8.430 8.720 -0.290 RESID 83 (V): N 112.800 112.800 120.865 -8.065 RESID 83 (V): C 174.500 174.500 175.357 -0.857 RESID 83 (V): CA 58.700 58.700 60.611 -1.911 RESID 83 (V): H 8.820 8.820 8.319 0.501 RESID 84 (G): N 108.200 108.200 109.980 -1.780 RESID 84 (G): C 171.200 171.200 171.888 -0.688 RESID 84 (G): CA 46.400 46.400 45.294 1.106 RESID 84 (G): H 8.450 8.450 8.548 -0.098 RESID 85 (V): N 121.700 121.700 118.680 3.020 RESID 85 (V): C 172.400 172.400 174.343 -1.943 RESID 85 (V): CA 59.100 59.100 59.928 -0.828 RESID 85 (V): CB 35.600 35.600 35.662 -0.062 RESID 85 (V): H 8.730 8.730 8.227 0.502 RESID 86 (G): N 113.200 113.200 111.622 1.578 RESID 86 (G): C 171.900 171.900 171.611 0.289 RESID 86 (G): CA 43.000 43.000 43.483 -0.484 RESID 86 (G): H 8.850 8.850 8.098 0.752 RESID 87 (Y): N 122.800 122.800 119.349 3.451 RESID 87 (Y): C 173.600 173.600 174.785 -1.185 RESID 87 (Y): CA 55.400 55.400 55.757 -0.357 RESID 87 (Y): CB 42.300 42.300 42.929 -0.629 RESID 87 (Y): H 9.040 9.040 8.302 0.738 RESID 88 (G): N 111.800 111.800 108.695 3.105 RESID 88 (G): C 174.100 174.100 172.126 1.974 RESID 88 (G): CA 44.100 44.100 44.338 -0.238 RESID 88 (G): H 7.890 7.890 9.205 -1.315 RESID 89 (K): N 106.400 106.400 123.120 -16.720 RESID 89 (K): CA 54.300 54.300 55.133 -0.834 RESID 89 (K): H 8.610 8.610 8.537 0.073 RESID 90 (F): CA 54.900 54.900 55.227 -0.327 RESID 91 (Q): N 121.600 121.600 120.485 1.115 RESID 91 (Q): C 175.900 175.900 175.393 0.507 RESID 91 (Q): CA 55.000 55.000 57.005 -2.005 RESID 91 (Q): CB 29.500 29.500 29.490 0.010 RESID 91 (Q): H 8.270 8.270 8.782 -0.512 RESID 92 (T): N 116.500 116.500 119.911 -3.411 RESID 92 (T): C 174.400 174.400 173.861 0.539 RESID 92 (T): CA 60.600 60.600 61.354 -0.754 RESID 92 (T): CB 69.100 69.100 69.852 -0.752 RESID 92 (T): H 8.400 8.400 8.411 -0.011 RESID 93 (T): N 115.600 115.600 120.153 -4.553 RESID 93 (T): C 174.400 174.400 173.447 0.953 RESID 93 (T): CA 61.300 61.300 60.526 0.774 RESID 93 (T): CB 68.700 68.700 69.989 -1.289 RESID 93 (T): H 8.040 8.040 8.335 -0.295 RESID 94 (E): N 122.800 122.800 123.030 -0.230 RESID 94 (E): C 175.500 175.500 175.124 0.376 RESID 94 (E): CA 56.500 56.500 56.351 0.149 RESID 94 (E): CB 29.100 29.100 29.478 -0.378 RESID 94 (E): H 8.290 8.290 8.464 -0.174 RESID 95 (Y): N 119.700 119.700 124.973 -5.273 RESID 95 (Y): CA 55.100 55.100 55.154 -0.054 RESID 95 (Y): CB 37.600 37.600 39.284 -1.684 RESID 95 (Y): H 7.850 7.850 7.986 -0.136 RESID 96 (P): CA 63.400 63.400 63.019 0.381 RESID 96 (P): CB 30.900 30.900 32.205 -1.305 RESID 97 (T): N 112.000 112.000 116.721 -4.721 RESID 97 (T): C 174.100 174.100 173.922 0.178 RESID 97 (T): CA 61.600 61.600 63.154 -1.554 RESID 97 (T): CB 68.800 68.800 69.099 -0.298 RESID 97 (T): H 7.880 7.880 8.348 -0.468 RESID 98 (Y): N 121.600 121.600 126.615 -5.015 RESID 98 (Y): C 175.000 175.000 174.269 0.731 RESID 98 (Y): CA 57.200 57.200 56.575 0.625 RESID 98 (Y): CB 37.800 37.800 41.633 -3.833 RESID 98 (Y): H 7.940 7.940 8.308 -0.368 RESID 99 (K): N 122.800 122.800 124.101 -1.301 RESID 99 (K): C 175.800 175.800 175.075 0.725 RESID 99 (K): CA 55.600 55.600 56.500 -0.900 RESID 99 (K): CB 32.100 32.100 32.572 -0.472 RESID 99 (K): H 7.990 7.990 7.636 0.354 RESID 101 (D): N 122.400 122.400 122.282 0.118 RESID 101 (D): C 175.900 175.900 176.717 -0.817 RESID 101 (D): CA 53.700 53.700 54.306 -0.606 RESID 101 (D): CB 40.700 40.700 41.667 -0.967 RESID 101 (D): H 8.360 8.360 7.829 0.531 RESID 102 (T): N 115.300 115.300 113.966 1.334 RESID 102 (T): C 173.600 173.600 174.800 -1.200 RESID 102 (T): CA 61.300 61.300 63.564 -2.264 RESID 102 (T): CB 69.200 69.200 69.439 -0.239 RESID 102 (T): H 8.270 8.270 8.351 -0.081 RESID 104 (D): N 121.400 121.400 122.121 -0.721 RESID 104 (D): C 172.900 172.900 174.970 -2.070 RESID 104 (D): CA 53.400 53.400 54.300 -0.900 RESID 104 (D): CB 43.000 43.000 43.760 -0.760 RESID 104 (D): H 8.140 8.140 8.327 -0.187 RESID 105 (Y): N 116.000 116.000 118.824 -2.824 RESID 105 (Y): C 176.100 176.100 174.195 1.905 RESID 105 (Y): CA 55.800 55.800 55.379 0.421 RESID 105 (Y): CB 41.200 41.200 41.849 -0.649 RESID 105 (Y): H 8.360 8.360 8.186 0.174 RESID 106 (G): N 107.800 107.800 107.458 0.342 RESID 106 (G): C 172.100 172.100 171.507 0.593 RESID 106 (G): CA 44.200 44.200 44.683 -0.483 RESID 106 (G): H 9.030 9.030 8.145 0.885 RESID 107 (F): N 120.500 120.500 118.057 2.443 RESID 107 (F): C 175.300 175.300 174.934 0.366 RESID 107 (F): CA 57.300 57.300 56.375 0.925 RESID 107 (F): CB 40.000 40.000 42.714 -2.714 RESID 107 (F): H 8.720 8.720 8.040 0.680 RESID 108 (S): N 121.500 121.500 116.208 5.292 RESID 108 (S): C 171.500 171.500 172.897 -1.397 RESID 108 (S): CA 55.900 55.900 57.300 -1.400 RESID 108 (S): CB 65.500 65.500 66.272 -0.772 RESID 108 (S): H 7.880 7.880 8.734 -0.854 RESID 109 (Y): N 117.900 117.900 118.932 -1.032 RESID 109 (Y): C 173.100 173.100 173.580 -0.480 RESID 109 (Y): CA 55.100 55.100 56.004 -0.904 RESID 109 (Y): CB 39.500 39.500 41.528 -2.028 RESID 109 (Y): H 8.510 8.510 8.667 -0.157 RESID 110 (G): N 105.900 105.900 105.868 0.032 RESID 110 (G): C 171.400 171.400 171.441 -0.041 RESID 110 (G): CA 45.800 45.800 45.831 -0.031 RESID 110 (G): H 8.810 8.810 8.341 0.469 RESID 111 (A): N 118.900 118.900 120.494 -1.594 RESID 111 (A): C 174.400 174.400 174.895 -0.495 RESID 111 (A): CA 50.700 50.700 50.298 0.402 RESID 111 (A): CB 21.800 21.800 22.770 -0.970 RESID 111 (A): H 8.140 8.140 7.794 0.346 RESID 112 (G): N 105.500 105.500 106.069 -0.569 RESID 112 (G): C 169.600 169.600 171.674 -2.074 RESID 112 (G): CA 44.900 44.900 44.128 0.772 RESID 112 (G): H 7.640 7.640 7.815 -0.175 RESID 113 (L): N 115.900 115.900 119.463 -3.563 RESID 113 (L): C 174.800 174.800 174.904 -0.104 RESID 113 (L): CA 52.300 52.300 53.225 -0.925 RESID 113 (L): CB 46.200 46.200 46.456 -0.256 RESID 113 (L): H 8.830 8.830 8.707 0.123 RESID 114 (Q): N 115.500 115.500 120.195 -4.695 RESID 114 (Q): C 176.500 176.500 174.851 1.649 RESID 114 (Q): CA 53.400 53.400 54.148 -0.748 RESID 114 (Q): CB 32.900 32.900 31.914 0.986 RESID 114 (Q): H 7.780 7.780 7.929 -0.149 RESID 115 (F): N 126.100 126.100 124.916 1.184 RESID 115 (F): C 175.300 175.300 175.025 0.275 RESID 115 (F): CA 54.800 54.800 57.007 -2.207 RESID 115 (F): CB 42.800 42.800 42.665 0.135 RESID 115 (F): H 9.630 9.630 8.834 0.796 RESID 116 (N): N 119.800 119.800 118.522 1.278 RESID 116 (N): CA 50.900 50.900 53.269 -2.369 RESID 116 (N): CB 40.400 40.400 37.601 2.799 RESID 116 (N): H 9.430 9.430 9.030 0.400 RESID 117 (P): CA 63.700 63.700 63.070 0.630 RESID 118 (M): N 110.600 110.600 118.354 -7.754 RESID 118 (M): C 170.200 170.200 175.324 -5.124 RESID 118 (M): CA 53.800 53.800 54.873 -1.073 RESID 118 (M): CB 35.600 35.600 35.520 0.080 RESID 118 (M): H 7.240 7.240 7.750 -0.510 RESID 119 (E): N 120.000 120.000 119.171 0.829 RESID 119 (E): C 176.500 176.500 175.752 0.748 RESID 119 (E): CA 58.900 58.900 57.495 1.405 RESID 119 (E): CB 28.200 28.200 29.275 -1.075 RESID 119 (E): H 8.950 8.950 8.842 0.108 RESID 120 (N): N 112.000 112.000 117.319 -5.319 RESID 120 (N): C 174.500 174.500 174.404 0.096 RESID 120 (N): CA 53.000 53.000 53.424 -0.424 RESID 120 (N): CB 38.300 38.300 38.521 -0.221 RESID 120 (N): H 8.300 8.300 8.538 -0.238 RESID 121 (V): N 118.000 118.000 120.714 -2.714 RESID 121 (V): C 174.400 174.400 174.007 0.393 RESID 121 (V): CA 60.300 60.300 61.809 -1.509 RESID 121 (V): CB 34.900 34.900 34.202 0.698 RESID 121 (V): H 7.540 7.540 7.144 0.396 RESID 122 (A): N 126.100 126.100 127.557 -1.457 RESID 122 (A): C 174.900 174.900 175.083 -0.183 RESID 122 (A): CA 49.300 49.300 50.146 -0.846 RESID 122 (A): CB 22.800 22.800 23.013 -0.213 RESID 122 (A): H 8.130 8.130 8.563 -0.433 RESID 123 (L): N 119.800 119.800 120.717 -0.917 RESID 123 (L): C 174.300 174.300 175.979 -1.679 RESID 123 (L): CA 53.200 53.200 53.537 -0.337 RESID 123 (L): CB 43.900 43.900 44.831 -0.931 RESID 123 (L): H 8.890 8.890 8.313 0.577 RESID 124 (D): N 126.600 126.600 121.635 4.965 RESID 124 (D): C 171.900 171.900 174.967 -3.067 RESID 124 (D): CA 53.500 53.500 53.091 0.409 RESID 124 (D): CB 47.000 47.000 44.141 2.859 RESID 124 (D): H 8.480 8.480 8.634 -0.154 RESID 125 (F): N 123.000 123.000 126.012 -3.012 RESID 125 (F): C 173.800 173.800 173.443 0.357 RESID 125 (F): CA 55.300 55.300 56.396 -1.096 RESID 125 (F): CB 42.300 42.300 43.199 -0.899 RESID 125 (F): H 8.590 8.590 8.532 0.058 RESID 126 (S): N 118.700 118.700 120.615 -1.915 RESID 126 (S): C 171.300 171.300 172.227 -0.927 RESID 126 (S): CA 57.800 57.800 56.803 0.997 RESID 126 (S): CB 66.600 66.600 66.423 0.177 RESID 126 (S): H 9.280 9.280 8.234 1.046 RESID 127 (Y): N 117.900 117.900 119.833 -1.933 RESID 127 (Y): C 174.100 174.100 174.508 -0.408 RESID 127 (Y): CA 54.800 54.800 57.474 -2.674 RESID 127 (Y): CB 42.200 42.200 40.545 1.655 RESID 127 (Y): H 8.390 8.390 8.261 0.129 RESID 128 (E): N 129.900 129.900 122.476 7.424 RESID 128 (E): C 172.200 172.200 174.942 -2.742 RESID 128 (E): CA 53.700 53.700 54.199 -0.499 RESID 128 (E): CB 33.400 33.400 33.298 0.102 RESID 128 (E): H 8.430 8.430 8.467 -0.037 RESID 129 (Q): N 127.300 127.300 126.007 1.293 RESID 129 (Q): C 173.600 173.600 174.278 -0.678 RESID 129 (Q): CA 53.000 53.000 54.264 -1.264 RESID 129 (Q): CB 31.000 31.000 32.985 -1.985 RESID 129 (Q): H 9.160 9.160 8.243 0.917 RESID 130 (S): N 118.300 118.300 116.721 1.579 RESID 130 (S): C 173.700 173.700 172.962 0.738 RESID 130 (S): CA 56.100 56.100 57.088 -0.988 RESID 130 (S): CB 65.800 65.800 66.791 -0.991 RESID 130 (S): H 8.410 8.410 8.771 -0.361 RESID 131 (R): N 126.500 126.500 122.481 4.019 RESID 131 (R): C 174.600 174.600 174.802 -0.202 RESID 131 (R): CA 54.900 54.900 55.161 -0.261 RESID 131 (R): CB 30.600 30.600 33.142 -2.542 RESID 131 (R): H 7.610 7.610 8.537 -0.927 RESID 132 (I): N 129.200 129.200 124.846 4.354 RESID 132 (I): C 175.200 175.200 175.463 -0.263 RESID 132 (I): CA 58.600 58.600 59.977 -1.377 RESID 132 (I): CB 38.300 38.300 39.377 -1.077 RESID 132 (I): H 8.680 8.680 8.354 0.326 RESID 133 (R): N 126.800 126.800 128.324 -1.524 RESID 133 (R): CA 57.700 57.700 57.139 0.561 RESID 133 (R): CB 27.200 27.200 28.259 -1.059 RESID 133 (R): H 9.310 9.310 9.083 0.227 RESID 135 (V): N 124.000 124.000 122.155 1.845 RESID 135 (V): C 174.500 174.500 174.566 -0.066 RESID 135 (V): CA 61.400 61.400 61.719 -0.319 RESID 135 (V): CB 32.200 32.200 33.668 -1.468 RESID 135 (V): H 8.130 8.130 7.358 0.772 RESID 136 (D): N 127.200 127.200 127.803 -0.603 RESID 136 (D): C 175.000 175.000 175.045 -0.045 RESID 136 (D): CA 53.700 53.700 53.125 0.575 RESID 136 (D): CB 40.800 40.800 42.670 -1.870 RESID 136 (D): H 8.070 8.070 8.027 0.043 RESID 137 (V): N 124.400 124.400 122.835 1.565 RESID 137 (V): C 174.800 174.800 174.699 0.101 RESID 137 (V): CA 60.200 60.200 60.153 0.047 RESID 137 (V): CB 32.400 32.400 34.963 -2.563 RESID 137 (V): H 8.680 8.680 8.351 0.329 RESID 138 (G): N 117.600 117.600 113.521 4.079 RESID 138 (G): C 172.700 172.700 172.332 0.368 RESID 138 (G): CA 44.300 44.300 43.809 0.491 RESID 138 (G): H 8.270 8.270 8.525 -0.255 RESID 139 (T): N 123.800 123.800 120.757 3.043 RESID 139 (T): C 172.000 172.000 172.767 -0.767 RESID 139 (T): CA 60.600 60.600 61.136 -0.536 RESID 139 (T): CB 69.600 69.600 71.550 -1.950 RESID 139 (T): H 8.680 8.680 8.094 0.586 RESID 140 (W): N 126.300 126.300 125.678 0.622 RESID 140 (W): C 175.300 175.300 174.657 0.643 RESID 140 (W): CA 55.700 55.700 56.303 -0.603 RESID 140 (W): CB 32.200 32.200 31.607 0.593 RESID 140 (W): H 8.370 8.370 8.083 0.287 RESID 141 (I): N 122.700 122.700 122.037 0.663 RESID 141 (I): C 174.700 174.700 173.993 0.707 RESID 141 (I): CA 60.000 60.000 60.009 -0.009 RESID 141 (I): CB 40.300 40.300 40.427 -0.127 RESID 141 (I): H 8.870 8.870 7.842 1.028 RESID 142 (A): N 127.300 127.300 128.774 -1.474 RESID 142 (A): C 175.600 175.600 175.799 -0.199 RESID 142 (A): CA 50.300 50.300 50.305 -0.005 RESID 142 (A): CB 21.700 21.700 23.327 -1.627 RESID 142 (A): H 8.160 8.160 8.196 -0.036 RESID 143 (G): N 108.500 108.500 108.373 0.127 RESID 143 (G): C 172.000 172.000 171.444 0.556 RESID 143 (G): CA 44.900 44.900 45.392 -0.492 RESID 143 (G): H 9.470 9.470 8.393 1.077 RESID 144 (V): N 113.500 113.500 119.628 -6.128 RESID 144 (V): C 173.700 173.700 173.925 -0.225 RESID 144 (V): CA 57.900 57.900 58.847 -0.947 RESID 144 (V): CB 35.300 35.300 35.875 -0.575 RESID 144 (V): H 8.630 8.630 8.456 0.174 RESID 145 (G): N 107.400 107.400 113.899 -6.499 RESID 145 (G): C 171.300 171.300 171.643 -0.343 RESID 145 (G): CA 46.000 46.000 44.666 1.334 RESID 145 (G): H 8.400 8.400 8.525 -0.125 RESID 146 (Y): N 119.200 119.200 115.562 3.638 RESID 146 (Y): C 172.400 172.400 173.962 -1.562 RESID 146 (Y): CA 55.000 55.000 55.436 -0.436 RESID 146 (Y): CB 42.900 42.900 42.005 0.895 RESID 146 (Y): H 8.040 8.040 8.465 -0.425 RESID 147 (R): N 125.800 125.800 124.913 0.887 RESID 147 (R): C 174.200 174.200 175.056 -0.856 RESID 147 (R): CA 53.100 53.100 54.666 -1.566 RESID 147 (R): CB 32.400 32.400 33.363 -0.963 RESID 147 (R): H 7.720 7.720 8.639 -0.919 N HA C CA CB H RESID 3 (S): 2.041 ----- 2.953 0.016 0.607 0.871 RESID 4 (T): -5.375 ----- 1.727 -0.299 -1.079 0.765 RESID 5 (V): 2.024 ----- -0.214 -1.240 -0.426 0.520 RESID 6 (T): -7.252 ----- -0.425 -3.098 -1.904 0.578 RESID 7 (G): -4.457 ----- 0.472 0.308 ----- 0.148 RESID 8 (G): -1.218 ----- 1.665 0.978 ----- 1.592 RESID 9 (Y): 0.164 ----- -0.715 0.532 -2.362 -0.140 RESID 10 (A): -0.352 ----- -0.670 -1.823 -0.804 -1.189 RESID 11 (Q): -1.159 ----- -0.140 -0.301 -0.456 -0.194 RESID 12 (S): 6.670 ----- -0.692 0.604 -2.594 0.372 RESID 13 (D): 0.748 ----- 0.658 -0.568 -3.261 0.800 RESID 14 (A): 0.612 ----- -0.956 -0.456 -0.562 0.407 RESID 15 (Q): -3.807 ----- -0.136 0.306 -1.151 -0.270 RESID 16 (G): 0.029 ----- 0.239 -0.344 ----- -0.169 RESID 17 (Q): -0.318 ----- 1.172 0.855 -2.661 0.433 RESID 18 (M): -3.475 ----- 0.454 0.782 -0.081 -0.173 RESID 19 (N): -1.422 ----- 1.552 -0.582 -0.582 -0.179 RESID 20 (K): 0.634 ----- 1.242 0.234 -4.321 -0.128 RESID 21 (M): 0.620 ----- 0.255 0.094 -3.364 0.164 RESID 22 (G): 3.301 ----- 2.715 -0.611 ----- 0.048 RESID 23 (G): 0.737 ----- 1.034 1.611 ----- 0.199 RESID 24 (F): 2.825 ----- -3.786 -1.130 -1.031 0.714 RESID 25 (N): -2.103 ----- -0.996 -1.107 0.345 0.677 RESID 26 (L): 3.356 ----- 0.009 -1.034 -0.169 1.165 RESID 27 (K): -6.854 ----- -0.581 0.625 0.300 0.250 RESID 28 (Y): -3.737 ----- -1.311 -1.045 -1.195 -0.126 RESID 29 (R): 2.578 ----- -1.390 -1.102 -0.586 1.043 RESID 30 (Y): -0.452 ----- 1.398 -0.688 -0.492 0.808 RESID 31 (E): 3.606 ----- -0.291 0.285 -2.319 0.326 RESID 32 (E): -1.134 ----- 0.242 -1.203 -1.190 0.399 RESID 33 (D): -5.340 ----- 0.349 -0.878 -0.731 -0.076 RESID 34 (N): -1.900 ----- -0.808 -0.309 -2.100 -0.039 RESID 35 (S): -2.559 ----- ----- -1.902 0.704 -0.800 RESID 36 (P): ----- ----- ----- -0.094 -1.028 ----- RESID 37 (L): -0.686 ----- 0.053 -0.521 -2.274 -0.138 RESID 38 (G): 3.409 ----- 0.588 -0.185 ----- 0.807 RESID 39 (V): -9.442 ----- -2.016 -1.626 0.282 0.283 RESID 40 (I): -4.107 ----- -2.905 -1.118 2.566 0.879 RESID 41 (G): -1.991 ----- -0.157 -0.882 ----- 0.441 RESID 42 (S): -3.187 ----- -0.874 0.201 -3.061 1.047 RESID 43 (F): 4.193 ----- -2.928 -0.316 0.910 0.878 RESID 44 (T): 10.605 ----- -2.354 -0.094 -1.299 0.063 RESID 45 (Y): 0.801 ----- -1.539 -1.048 -0.306 -0.655 RESID 46 (T): 3.660 ----- -1.608 -1.306 -0.993 -0.181 RESID 47 (E): -10.864 ----- ----- 0.033 -2.201 -0.561 RESID 48 (K): ----- ----- ----- -0.551 ----- ----- RESID 49 (S): 3.211 ----- -0.049 -0.215 -0.605 0.436 RESID 50 (R): -0.862 ----- 0.583 0.015 -0.856 0.198 RESID 51 (T): -3.107 ----- 0.651 -0.686 -1.395 -0.166 RESID 52 (A): -0.931 ----- 1.367 -0.215 -0.400 -0.154 RESID 53 (S): -2.544 ----- -0.900 -0.631 -1.039 -0.562 RESID 54 (S): -1.724 ----- -0.861 -1.553 -0.871 -0.550 RESID 55 (G): 2.811 ----- -0.047 -0.049 ----- -0.408 RESID 56 (D): -0.042 ----- -0.161 -0.401 -0.774 -0.352 RESID 57 (Y): 1.937 ----- 1.439 -0.096 -2.439 0.105 RESID 58 (N): 0.323 ----- -0.682 0.243 -2.490 -0.424 RESID 59 (K): -2.241 ----- -3.650 0.045 0.691 -0.700 RESID 60 (N): -1.920 ----- 1.109 -0.624 -1.789 -0.602 RESID 61 (Q): -4.662 ----- -0.532 -0.247 1.437 -0.006 RESID 62 (Y): -0.274 ----- -1.785 0.074 -2.880 0.335 RESID 63 (Y): -1.369 ----- -0.622 -0.961 -0.793 -0.067 RESID 64 (G): -2.890 ----- 2.585 0.240 ----- 0.064 RESID 65 (I): 3.220 ----- 0.698 0.413 -1.744 0.482 RESID 66 (T): -8.490 ----- 0.248 -1.445 1.522 0.777 RESID 67 (A): -5.656 ----- 1.525 0.674 -0.398 0.796 RESID 68 (G): -2.414 ----- ----- 2.164 ----- 0.758 RESID 69 (P): ----- ----- ----- -1.154 -0.713 ----- RESID 70 (A): -0.259 ----- -0.204 -1.705 -1.762 0.006 RESID 71 (Y): 4.392 ----- -1.057 -1.654 -0.618 0.740 RESID 72 (R): 6.417 ----- -1.411 0.566 -2.654 0.131 RESID 73 (I): 8.819 ----- 0.382 2.143 ----- 0.344 RESID 74 (N): -7.079 ----- 0.481 -2.724 -0.812 -1.125 RESID 75 (D): 3.098 ----- 0.266 1.390 0.059 0.119 RESID 76 (W): -7.922 ----- 1.012 -3.467 ----- 0.064 RESID 77 (A): 5.701 ----- 0.546 0.205 -0.858 -0.147 RESID 78 (S): -0.864 ----- 2.878 0.503 -0.590 -0.540 RESID 79 (I): -4.460 ----- -1.143 -1.287 -0.212 0.584 RESID 80 (Y): -3.677 ----- -0.534 -0.232 -0.444 -0.192 RESID 81 (G): -1.661 ----- -1.679 -0.430 ----- -0.259 RESID 82 (V): -7.810 ----- 0.171 -1.695 -0.395 -0.290 RESID 83 (V): -8.065 ----- -0.857 -1.911 ----- 0.501 RESID 84 (G): -1.780 ----- -0.688 1.106 ----- -0.098 RESID 85 (V): 3.020 ----- -1.943 -0.828 -0.062 0.502 RESID 86 (G): 1.578 ----- 0.289 -0.484 ----- 0.752 RESID 87 (Y): 3.451 ----- -1.185 -0.357 -0.629 0.738 RESID 88 (G): 3.105 ----- 1.974 -0.238 ----- -1.315 RESID 89 (K): -16.720 ----- ----- -0.834 ----- 0.073 RESID 90 (F): ----- ----- ----- -0.327 ----- ----- RESID 91 (Q): 1.115 ----- 0.507 -2.005 0.010 -0.512 RESID 92 (T): -3.411 ----- 0.539 -0.754 -0.752 -0.011 RESID 93 (T): -4.553 ----- 0.953 0.774 -1.289 -0.295 RESID 94 (E): -0.230 ----- 0.376 0.149 -0.378 -0.174 RESID 95 (Y): -5.273 ----- ----- -0.054 -1.684 -0.136 RESID 96 (P): ----- ----- ----- 0.381 -1.305 ----- RESID 97 (T): -4.721 ----- 0.178 -1.554 -0.298 -0.468 RESID 98 (Y): -5.015 ----- 0.731 0.625 -3.833 -0.368 RESID 99 (K): -1.301 ----- 0.725 -0.900 -0.472 0.354 RESID 101 (D): 0.118 ----- -0.817 -0.606 -0.967 0.531 RESID 102 (T): 1.334 ----- -1.200 -2.264 -0.239 -0.081 RESID 104 (D): -0.721 ----- -2.070 -0.900 -0.760 -0.187 RESID 105 (Y): -2.824 ----- 1.905 0.421 -0.649 0.174 RESID 106 (G): 0.342 ----- 0.593 -0.483 ----- 0.885 RESID 107 (F): 2.443 ----- 0.366 0.925 -2.714 0.680 RESID 108 (S): 5.292 ----- -1.397 -1.400 -0.772 -0.854 RESID 109 (Y): -1.032 ----- -0.480 -0.904 -2.028 -0.157 RESID 110 (G): 0.032 ----- -0.041 -0.031 ----- 0.469 RESID 111 (A): -1.594 ----- -0.495 0.402 -0.970 0.346 RESID 112 (G): -0.569 ----- -2.074 0.772 ----- -0.175 RESID 113 (L): -3.563 ----- -0.104 -0.925 -0.256 0.123 RESID 114 (Q): -4.695 ----- 1.649 -0.748 0.986 -0.149 RESID 115 (F): 1.184 ----- 0.275 -2.207 0.135 0.796 RESID 116 (N): 1.278 ----- ----- -2.369 2.799 0.400 RESID 117 (P): ----- ----- ----- 0.630 ----- ----- RESID 118 (M): -7.754 ----- -5.124 -1.073 0.080 -0.510 RESID 119 (E): 0.829 ----- 0.748 1.405 -1.075 0.108 RESID 120 (N): -5.319 ----- 0.096 -0.424 -0.221 -0.238 RESID 121 (V): -2.714 ----- 0.393 -1.509 0.698 0.396 RESID 122 (A): -1.457 ----- -0.183 -0.846 -0.213 -0.433 RESID 123 (L): -0.917 ----- -1.679 -0.337 -0.931 0.577 RESID 124 (D): 4.965 ----- -3.067 0.409 2.859 -0.154 RESID 125 (F): -3.012 ----- 0.357 -1.096 -0.899 0.058 RESID 126 (S): -1.915 ----- -0.927 0.997 0.177 1.046 RESID 127 (Y): -1.933 ----- -0.408 -2.674 1.655 0.129 RESID 128 (E): 7.424 ----- -2.742 -0.499 0.102 -0.037 RESID 129 (Q): 1.293 ----- -0.678 -1.264 -1.985 0.917 RESID 130 (S): 1.579 ----- 0.738 -0.988 -0.991 -0.361 RESID 131 (R): 4.019 ----- -0.202 -0.261 -2.542 -0.927 RESID 132 (I): 4.354 ----- -0.263 -1.377 -1.077 0.326 RESID 133 (R): -1.524 ----- ----- 0.561 -1.059 0.227 RESID 135 (V): 1.845 ----- -0.066 -0.319 -1.468 0.772 RESID 136 (D): -0.603 ----- -0.045 0.575 -1.870 0.043 RESID 137 (V): 1.565 ----- 0.101 0.047 -2.563 0.329 RESID 138 (G): 4.079 ----- 0.368 0.491 ----- -0.255 RESID 139 (T): 3.043 ----- -0.767 -0.536 -1.950 0.586 RESID 140 (W): 0.622 ----- 0.643 -0.603 0.593 0.287 RESID 141 (I): 0.663 ----- 0.707 -0.009 -0.127 1.028 RESID 142 (A): -1.474 ----- -0.199 -0.005 -1.627 -0.036 RESID 143 (G): 0.127 ----- 0.556 -0.492 ----- 1.077 RESID 144 (V): -6.128 ----- -0.225 -0.947 -0.575 0.174 RESID 145 (G): -6.499 ----- -0.343 1.334 ----- -0.125 RESID 146 (Y): 3.638 ----- -1.562 -0.436 0.895 -0.425 RESID 147 (R): 0.887 ----- -0.856 -1.566 -0.963 -0.919 DATA CS_STAT_INFO N RMS: 4.076 ppm Count: 137 Average Difference: 0.772 +/- 4.017 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.320 ppm Count: 130 Average Difference: 0.191 +/- 1.311 ppm DATA CS_STAT_INFO CA RMS: 1.062 ppm Count: 143 Average Difference: 0.433 +/- 0.973 ppm DATA CS_STAT_INFO CB RMS: 1.500 ppm Count: 116 Average Difference: 0.823 +/- 1.260 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 137 Average Difference: -0.125 +/- 0.530 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (T): N 112.900 112.900 120.111 -7.211 RESID 2 (T): C 173.400 173.400 173.283 0.117 RESID 2 (T): CA 60.600 60.600 61.797 -1.197 RESID 2 (T): CB 71.600 71.600 71.192 0.408 RESID 2 (T): H 8.280 8.280 8.476 -0.196 RESID 3 (S): N 120.900 120.900 119.427 1.473 RESID 3 (S): C 175.500 175.500 172.889 2.611 RESID 3 (S): CA 56.500 56.500 56.774 -0.274 RESID 3 (S): CB 65.000 65.000 65.584 -0.584 RESID 3 (S): H 8.860 8.860 8.580 0.280 RESID 4 (T): N 116.800 116.800 121.632 -4.832 RESID 4 (T): C 174.500 174.500 173.013 1.487 RESID 4 (T): CA 60.900 60.900 61.613 -0.713 RESID 4 (T): CB 70.200 70.200 71.133 -0.933 RESID 4 (T): H 8.550 8.550 7.899 0.651 RESID 5 (V): N 128.800 128.800 126.915 1.885 RESID 5 (V): C 174.500 174.500 175.119 -0.619 RESID 5 (V): CA 59.300 59.300 60.997 -1.697 RESID 5 (V): CB 33.500 33.500 34.324 -0.824 RESID 5 (V): H 8.590 8.590 8.509 0.081 RESID 6 (T): N 115.300 115.300 117.390 -2.090 RESID 6 (T): C 172.800 172.800 173.672 -0.872 RESID 6 (T): CA 58.300 58.300 59.550 -1.250 RESID 6 (T): CB 70.500 70.500 72.454 -1.954 RESID 6 (T): H 8.700 8.700 8.142 0.558 RESID 7 (G): N 105.800 105.800 107.261 -1.461 RESID 7 (G): C 172.300 172.300 172.054 0.246 RESID 7 (G): CA 44.100 44.100 44.154 -0.054 RESID 7 (G): H 8.610 8.610 8.387 0.223 RESID 8 (G): N 106.400 106.400 107.812 -1.412 RESID 8 (G): C 172.900 172.900 171.982 0.918 RESID 8 (G): CA 45.500 45.500 44.873 0.627 RESID 8 (G): H 9.000 9.000 7.952 1.048 RESID 9 (Y): N 121.000 121.000 118.811 2.189 RESID 9 (Y): C 172.500 172.500 174.229 -1.729 RESID 9 (Y): CA 56.800 56.800 56.611 0.189 RESID 9 (Y): CB 40.500 40.500 42.473 -1.973 RESID 9 (Y): H 8.190 8.190 8.317 -0.127 RESID 10 (A): N 126.600 126.600 122.801 3.799 RESID 10 (A): C 174.200 174.200 175.684 -1.484 RESID 10 (A): CA 48.200 48.200 50.358 -2.158 RESID 10 (A): CB 22.200 22.200 22.878 -0.678 RESID 10 (A): H 6.970 6.970 8.905 -1.935 RESID 11 (Q): N 119.300 119.300 120.281 -0.981 RESID 11 (Q): C 175.300 175.300 175.590 -0.290 RESID 11 (Q): CA 53.700 53.700 53.758 -0.058 RESID 11 (Q): CB 32.500 32.500 32.665 -0.165 RESID 11 (Q): H 8.290 8.290 8.788 -0.498 RESID 12 (S): N 124.100 124.100 119.034 5.066 RESID 12 (S): C 172.500 172.500 173.183 -0.683 RESID 12 (S): CA 56.900 56.900 57.518 -0.618 RESID 12 (S): CB 63.600 63.600 65.843 -2.243 RESID 12 (S): H 9.220 9.220 8.763 0.457 RESID 13 (D): N 123.900 123.900 124.601 -0.701 RESID 13 (D): C 174.600 174.600 174.192 0.408 RESID 13 (D): CA 52.500 52.500 53.397 -0.897 RESID 13 (D): CB 41.900 41.900 43.992 -2.092 RESID 13 (D): H 9.080 9.080 8.439 0.641 RESID 14 (A): N 127.700 127.700 125.401 2.299 RESID 14 (A): C 176.000 176.000 176.949 -0.949 RESID 14 (A): CA 49.800 49.800 50.249 -0.449 RESID 14 (A): CB 19.400 19.400 20.936 -1.536 RESID 14 (A): H 8.550 8.550 8.658 -0.108 RESID 15 (Q): N 122.400 122.400 125.973 -3.573 RESID 15 (Q): C 176.500 176.500 176.796 -0.296 RESID 15 (Q): CA 56.800 56.800 56.047 0.753 RESID 15 (Q): CB 27.900 27.900 28.566 -0.666 RESID 15 (Q): H 8.310 8.310 8.469 -0.159 RESID 16 (G): N 112.200 112.200 111.527 0.673 RESID 16 (G): C 174.400 174.400 173.824 0.576 RESID 16 (G): CA 44.900 44.900 44.963 -0.063 RESID 16 (G): H 8.590 8.590 8.614 -0.024 RESID 17 (Q): N 119.300 119.300 119.809 -0.509 RESID 17 (Q): C 176.100 176.100 175.040 1.060 RESID 17 (Q): CA 54.600 54.600 54.475 0.125 RESID 17 (Q): CB 28.400 28.400 30.989 -2.589 RESID 17 (Q): H 8.080 8.080 7.611 0.469 RESID 18 (M): N 119.800 119.800 120.936 -1.136 RESID 18 (M): C 175.400 175.400 176.161 -0.761 RESID 18 (M): CA 55.700 55.700 55.621 0.079 RESID 18 (M): CB 31.800 31.800 33.235 -1.435 RESID 18 (M): H 8.370 8.370 8.481 -0.111 RESID 19 (N): N 117.900 117.900 116.370 1.530 RESID 19 (N): C 174.400 174.400 173.256 1.144 RESID 19 (N): CA 52.300 52.300 54.089 -1.789 RESID 19 (N): CB 39.400 39.400 38.440 0.960 RESID 19 (N): H 7.990 7.990 8.473 -0.483 RESID 20 (K): N 120.800 120.800 116.665 4.135 RESID 20 (K): C 176.300 176.300 174.940 1.360 RESID 20 (K): CA 55.700 55.700 55.204 0.496 RESID 20 (K): CB 31.900 31.900 35.761 -3.861 RESID 20 (K): H 8.340 8.340 8.131 0.209 RESID 21 (M): N 120.000 120.000 117.689 2.311 RESID 21 (M): C 175.000 175.000 174.925 0.075 RESID 21 (M): CA 54.500 54.500 54.427 0.073 RESID 21 (M): CB 34.600 34.600 37.250 -2.650 RESID 21 (M): H 8.480 8.480 8.205 0.275 RESID 22 (G): N 110.900 110.900 106.998 3.902 RESID 22 (G): C 175.000 175.000 172.340 2.660 RESID 22 (G): CA 43.600 43.600 44.070 -0.470 RESID 22 (G): H 8.370 8.370 8.189 0.181 RESID 23 (G): N 110.600 110.600 109.280 1.320 RESID 23 (G): C 172.400 172.400 171.881 0.519 RESID 23 (G): CA 45.900 45.900 44.704 1.196 RESID 23 (G): H 8.200 8.200 8.400 -0.200 RESID 24 (F): N 121.900 121.900 115.635 6.265 RESID 24 (F): C 169.600 169.600 173.122 -3.522 RESID 24 (F): CA 54.600 54.600 54.965 -0.365 RESID 24 (F): CB 43.000 43.000 42.282 0.718 RESID 24 (F): H 9.310 9.310 8.072 1.238 RESID 25 (N): N 117.900 117.900 118.531 -0.631 RESID 25 (N): C 172.100 172.100 173.561 -1.461 RESID 25 (N): CA 50.600 50.600 52.444 -1.843 RESID 25 (N): CB 42.100 42.100 42.738 -0.638 RESID 25 (N): H 8.390 8.390 8.517 -0.127 RESID 26 (L): N 125.500 125.500 125.788 -0.288 RESID 26 (L): C 175.400 175.400 174.872 0.528 RESID 26 (L): CA 53.100 53.100 53.929 -0.830 RESID 26 (L): CB 46.200 46.200 46.434 -0.234 RESID 26 (L): H 9.260 9.260 8.434 0.826 RESID 27 (K): N 117.600 117.600 124.203 -6.603 RESID 27 (K): C 174.700 174.700 175.406 -0.706 RESID 27 (K): CA 55.000 55.000 54.382 0.618 RESID 27 (K): CB 36.300 36.300 36.208 0.092 RESID 27 (K): H 8.770 8.770 8.213 0.557 RESID 28 (Y): N 120.700 120.700 123.495 -2.795 RESID 28 (Y): C 172.300 172.300 173.514 -1.214 RESID 28 (Y): CA 55.700 55.700 56.826 -1.126 RESID 28 (Y): CB 41.600 41.600 42.941 -1.341 RESID 28 (Y): H 8.330 8.330 8.693 -0.363 RESID 29 (R): N 129.600 129.600 127.286 2.314 RESID 29 (R): C 172.500 172.500 173.673 -1.173 RESID 29 (R): CA 52.700 52.700 54.121 -1.421 RESID 29 (R): CB 33.900 33.900 34.827 -0.927 RESID 29 (R): H 8.700 8.700 7.718 0.982 RESID 30 (Y): N 126.300 126.300 126.905 -0.605 RESID 30 (Y): C 174.800 174.800 173.621 1.179 RESID 30 (Y): CA 56.500 56.500 57.086 -0.586 RESID 30 (Y): CB 42.000 42.000 42.237 -0.237 RESID 30 (Y): H 8.820 8.820 8.178 0.642 RESID 31 (E): N 128.000 128.000 124.919 3.081 RESID 31 (E): C 174.200 174.200 174.478 -0.278 RESID 31 (E): CA 54.500 54.500 54.409 0.091 RESID 31 (E): CB 31.900 31.900 34.406 -2.506 RESID 31 (E): H 8.190 8.190 7.507 0.683 RESID 32 (E): N 121.200 121.200 121.558 -0.358 RESID 32 (E): C 176.600 176.600 175.558 1.042 RESID 32 (E): CA 54.100 54.100 55.984 -1.884 RESID 32 (E): CB 29.900 29.900 31.017 -1.117 RESID 32 (E): H 8.990 8.990 8.556 0.434 RESID 33 (D): N 120.900 120.900 122.822 -1.922 RESID 33 (D): C 176.700 176.700 176.782 -0.082 RESID 33 (D): CA 55.400 55.400 56.201 -0.801 RESID 33 (D): CB 39.800 39.800 40.861 -1.060 RESID 33 (D): H 8.510 8.510 8.569 -0.059 RESID 34 (N): N 114.600 114.600 116.655 -2.055 RESID 34 (N): C 174.100 174.100 174.679 -0.579 RESID 34 (N): CA 53.100 53.100 53.468 -0.368 RESID 34 (N): CB 37.400 37.400 39.529 -2.129 RESID 34 (N): H 8.370 8.370 8.213 0.157 RESID 35 (S): N 112.400 112.400 115.052 -2.652 RESID 35 (S): CA 54.000 54.000 56.502 -2.502 RESID 35 (S): CB 64.400 64.400 64.150 0.250 RESID 35 (S): H 7.140 7.140 7.754 -0.614 RESID 36 (P): CA 62.900 62.900 62.934 -0.033 RESID 36 (P): CB 31.200 31.200 32.206 -1.006 RESID 37 (L): N 122.800 122.800 123.404 -0.604 RESID 37 (L): C 176.200 176.200 176.255 -0.055 RESID 37 (L): CA 53.500 53.500 54.162 -0.662 RESID 37 (L): CB 43.100 43.100 45.442 -2.342 RESID 37 (L): H 7.840 7.840 8.051 -0.211 RESID 38 (G): N 116.500 116.500 112.900 3.600 RESID 38 (G): C 172.700 172.700 173.058 -0.358 RESID 38 (G): CA 44.300 44.300 44.551 -0.251 RESID 38 (G): H 8.970 8.970 8.279 0.691 RESID 39 (V): N 116.200 116.200 126.480 -10.280 RESID 39 (V): C 171.700 171.700 174.193 -2.493 RESID 39 (V): CA 58.700 58.700 60.937 -2.237 RESID 39 (V): CB 35.400 35.400 34.413 0.987 RESID 39 (V): H 7.880 7.880 7.792 0.088 RESID 40 (I): N 124.500 124.500 127.252 -2.752 RESID 40 (I): C 171.600 171.600 173.823 -2.223 RESID 40 (I): CA 58.200 58.200 58.641 -0.441 RESID 40 (I): CB 43.700 43.700 41.630 2.070 RESID 40 (I): H 9.050 9.050 8.281 0.769 RESID 41 (G): N 111.400 111.400 115.295 -3.895 RESID 41 (G): C 171.900 171.900 172.398 -0.498 RESID 41 (G): CA 42.800 42.800 44.131 -1.331 RESID 41 (G): H 8.850 8.850 8.435 0.415 RESID 42 (S): N 116.500 116.500 120.622 -4.122 RESID 42 (S): C 171.900 171.900 172.992 -1.092 RESID 42 (S): CA 55.900 55.900 56.941 -1.040 RESID 42 (S): CB 62.300 62.300 66.634 -4.334 RESID 42 (S): H 9.080 9.080 7.911 1.169 RESID 43 (F): N 128.900 128.900 122.693 6.207 RESID 43 (F): C 172.600 172.600 175.409 -2.809 RESID 43 (F): CA 55.800 55.800 56.650 -0.850 RESID 43 (F): CB 42.700 42.700 41.757 0.943 RESID 43 (F): H 9.170 9.170 8.849 0.321 RESID 44 (T): N 126.300 126.300 118.738 7.562 RESID 44 (T): C 171.100 171.100 172.603 -1.503 RESID 44 (T): CA 60.000 60.000 59.863 0.137 RESID 44 (T): CB 69.700 69.700 71.439 -1.739 RESID 44 (T): H 8.710 8.710 8.664 0.046 RESID 45 (Y): N 125.400 125.400 129.698 -4.298 RESID 45 (Y): C 173.800 173.800 173.354 0.446 RESID 45 (Y): CA 55.400 55.400 55.548 -0.148 RESID 45 (Y): CB 40.700 40.700 41.603 -0.903 RESID 45 (Y): H 8.080 8.080 8.144 -0.064 RESID 46 (T): N 117.200 117.200 124.527 -7.327 RESID 46 (T): C 171.600 171.600 172.112 -0.512 RESID 46 (T): CA 58.500 58.500 60.795 -2.295 RESID 46 (T): CB 71.100 71.100 71.033 0.067 RESID 46 (T): H 8.500 8.500 8.033 0.467 RESID 47 (E): N 111.600 111.600 124.805 -13.205 RESID 47 (E): CA 54.100 54.100 54.776 -0.677 RESID 47 (E): CB 32.100 32.100 34.175 -2.075 RESID 47 (E): H 8.130 8.130 8.864 -0.734 RESID 48 (K): CA 55.900 55.900 55.585 0.315 RESID 49 (S): N 123.300 123.300 120.932 2.368 RESID 49 (S): C 174.100 174.100 173.936 0.164 RESID 49 (S): CA 58.000 58.000 57.610 0.390 RESID 49 (S): CB 63.700 63.700 64.902 -1.202 RESID 49 (S): H 8.880 8.880 8.511 0.369 RESID 50 (R): N 123.700 123.700 124.181 -0.481 RESID 50 (R): C 176.100 176.100 174.981 1.119 RESID 50 (R): CA 55.900 55.900 54.857 1.043 RESID 50 (R): CB 30.600 30.600 33.571 -2.971 RESID 50 (R): H 8.530 8.530 8.439 0.091 RESID 51 (T): N 115.100 115.100 113.682 1.418 RESID 51 (T): C 174.400 174.400 173.844 0.556 RESID 51 (T): CA 61.100 61.100 61.082 0.018 RESID 51 (T): CB 69.200 69.200 70.970 -1.770 RESID 51 (T): H 8.200 8.200 8.183 0.017 RESID 52 (A): N 126.300 126.300 126.770 -0.470 RESID 52 (A): C 178.100 178.100 177.803 0.297 RESID 52 (A): CA 52.000 52.000 51.175 0.825 RESID 52 (A): CB 18.800 18.800 20.865 -2.065 RESID 52 (A): H 8.400 8.400 8.095 0.305 RESID 53 (S): N 115.000 115.000 116.616 -1.616 RESID 53 (S): C 174.800 174.800 175.727 -0.927 RESID 53 (S): CA 58.500 58.500 61.101 -2.601 RESID 53 (S): CB 62.500 62.500 62.993 -0.493 RESID 53 (S): H 8.260 8.260 8.728 -0.468 RESID 54 (S): N 116.700 116.700 115.776 0.924 RESID 54 (S): C 175.000 175.000 175.590 -0.590 RESID 54 (S): CA 58.300 58.300 59.590 -1.290 RESID 54 (S): CB 62.700 62.700 63.532 -0.832 RESID 54 (S): H 8.020 8.020 7.944 0.076 RESID 55 (G): N 110.700 110.700 110.145 0.555 RESID 55 (G): C 173.700 173.700 173.493 0.207 RESID 55 (G): CA 44.700 44.700 44.758 -0.058 RESID 55 (G): H 8.180 8.180 8.018 0.162 RESID 56 (D): N 120.500 120.500 122.547 -2.047 RESID 56 (D): C 175.500 175.500 175.594 -0.094 RESID 56 (D): CA 53.700 53.700 53.883 -0.183 RESID 56 (D): CB 40.500 40.500 41.116 -0.616 RESID 56 (D): H 7.840 7.840 7.660 0.180 RESID 57 (Y): N 120.800 120.800 122.124 -1.324 RESID 57 (Y): C 175.500 175.500 173.871 1.629 RESID 57 (Y): CA 57.100 57.100 56.215 0.885 RESID 57 (Y): CB 37.900 37.900 40.482 -2.582 RESID 57 (Y): H 8.070 8.070 7.876 0.194 RESID 58 (N): N 121.200 121.200 121.660 -0.460 RESID 58 (N): C 173.900 173.900 174.538 -0.638 RESID 58 (N): CA 52.500 52.500 52.722 -0.222 RESID 58 (N): CB 39.100 39.100 39.843 -0.743 RESID 58 (N): H 8.190 8.190 8.622 -0.432 RESID 59 (K): N 120.700 120.700 126.727 -6.027 RESID 59 (K): C 171.600 171.600 175.139 -3.539 RESID 59 (K): CA 55.200 55.200 56.164 -0.964 RESID 59 (K): CB 33.800 33.800 33.494 0.306 RESID 59 (K): H 8.110 8.110 8.426 -0.316 RESID 60 (N): N 122.100 122.100 124.096 -1.996 RESID 60 (N): C 175.200 175.200 173.784 1.416 RESID 60 (N): CA 51.800 51.800 51.917 -0.117 RESID 60 (N): CB 39.800 39.800 42.459 -2.659 RESID 60 (N): H 8.270 8.270 8.751 -0.481 RESID 61 (Q): N 119.800 119.800 119.763 0.037 RESID 61 (Q): C 173.400 173.400 173.929 -0.529 RESID 61 (Q): CA 54.400 54.400 54.347 0.053 RESID 61 (Q): CB 34.900 34.900 33.349 1.551 RESID 61 (Q): H 8.470 8.470 8.086 0.384 RESID 62 (Y): N 122.900 122.900 119.189 3.711 RESID 62 (Y): C 171.500 171.500 174.652 -3.152 RESID 62 (Y): CA 56.400 56.400 55.610 0.790 RESID 62 (Y): CB 39.800 39.800 41.778 -1.978 RESID 62 (Y): H 8.550 8.550 8.028 0.522 RESID 63 (Y): N 123.100 123.100 119.796 3.304 RESID 63 (Y): C 174.000 174.000 175.055 -1.055 RESID 63 (Y): CA 54.300 54.300 55.615 -1.315 RESID 63 (Y): CB 41.400 41.400 42.005 -0.605 RESID 63 (Y): H 8.270 8.270 8.351 -0.081 RESID 64 (G): N 106.200 106.200 109.268 -3.068 RESID 64 (G): C 174.200 174.200 171.671 2.529 RESID 64 (G): CA 44.200 44.200 43.847 0.353 RESID 64 (G): H 8.580 8.580 8.693 -0.113 RESID 65 (I): N 127.900 127.900 125.228 2.672 RESID 65 (I): C 174.400 174.400 174.142 0.258 RESID 65 (I): CA 59.700 59.700 58.357 1.343 RESID 65 (I): CB 39.300 39.300 41.587 -2.287 RESID 65 (I): H 8.940 8.940 8.405 0.535 RESID 66 (T): N 115.300 115.300 120.448 -5.148 RESID 66 (T): C 172.500 172.500 172.908 -0.408 RESID 66 (T): CA 58.400 58.400 59.536 -1.136 RESID 66 (T): CB 72.900 72.900 71.979 0.921 RESID 66 (T): H 8.750 8.750 8.078 0.672 RESID 67 (A): N 119.100 119.100 121.640 -2.540 RESID 67 (A): C 176.500 176.500 175.339 1.161 RESID 67 (A): CA 51.400 51.400 51.277 0.123 RESID 67 (A): CB 22.100 22.100 22.455 -0.355 RESID 67 (A): H 9.240 9.240 8.527 0.713 RESID 68 (G): N 104.300 104.300 106.415 -2.115 RESID 68 (G): CA 45.600 45.600 44.745 0.855 RESID 68 (G): H 8.830 8.830 7.957 0.873 RESID 69 (P): CA 61.000 61.000 62.210 -1.210 RESID 69 (P): CB 32.600 32.600 33.231 -0.631 RESID 70 (A): N 120.000 120.000 120.320 -0.320 RESID 70 (A): C 175.200 175.200 175.611 -0.411 RESID 70 (A): CA 49.300 49.300 50.834 -1.534 RESID 70 (A): CB 20.800 20.800 22.631 -1.831 RESID 70 (A): H 7.760 7.760 7.792 -0.032 RESID 71 (Y): N 125.400 125.400 119.698 5.702 RESID 71 (Y): C 173.900 173.900 175.197 -1.297 RESID 71 (Y): CA 55.700 55.700 57.304 -1.604 RESID 71 (Y): CB 41.500 41.500 41.825 -0.325 RESID 71 (Y): H 9.640 9.640 8.953 0.687 RESID 72 (R): N 131.000 131.000 123.506 7.494 RESID 72 (R): C 173.900 173.900 175.416 -1.516 RESID 72 (R): CA 55.700 55.700 54.770 0.930 RESID 72 (R): CB 29.300 29.300 31.456 -2.156 RESID 72 (R): H 8.780 8.780 8.758 0.022 RESID 73 (I): N 129.200 129.200 125.191 4.009 RESID 73 (I): C 176.200 176.200 175.488 0.712 RESID 73 (I): CA 62.500 62.500 58.973 3.527 RESID 73 (I): H 8.380 8.380 7.998 0.382 RESID 74 (N): N 114.600 114.600 126.421 -11.821 RESID 74 (N): C 174.600 174.600 174.189 0.411 RESID 74 (N): CA 51.600 51.600 53.816 -2.216 RESID 74 (N): CB 36.700 36.700 37.735 -1.035 RESID 74 (N): H 7.870 7.870 9.277 -1.407 RESID 75 (D): N 113.700 113.700 115.617 -1.917 RESID 75 (D): C 175.500 175.500 175.879 -0.379 RESID 75 (D): CA 56.400 56.400 55.451 0.949 RESID 75 (D): CB 39.500 39.500 40.252 -0.752 RESID 75 (D): H 8.270 8.270 8.056 0.214 RESID 76 (W): N 113.500 113.500 120.444 -6.944 RESID 76 (W): C 176.100 176.100 174.760 1.340 RESID 76 (W): CA 55.500 55.500 58.963 -3.463 RESID 76 (W): H 7.960 7.960 7.885 0.075 RESID 77 (A): N 124.400 124.400 117.953 6.447 RESID 77 (A): C 175.300 175.300 174.684 0.616 RESID 77 (A): CA 51.600 51.600 51.020 0.580 RESID 77 (A): CB 21.200 21.200 22.161 -0.961 RESID 77 (A): H 7.670 7.670 7.539 0.131 RESID 78 (S): N 113.500 113.500 115.201 -1.701 RESID 78 (S): C 176.100 176.100 173.282 2.818 RESID 78 (S): CA 57.000 57.000 56.361 0.639 RESID 78 (S): CB 64.900 64.900 65.116 -0.216 RESID 78 (S): H 8.010 8.010 8.252 -0.242 RESID 79 (I): N 120.000 120.000 123.565 -3.565 RESID 79 (I): C 172.300 172.300 174.630 -2.330 RESID 79 (I): CA 58.000 58.000 59.954 -1.954 RESID 79 (I): CB 41.900 41.900 41.920 -0.020 RESID 79 (I): H 8.950 8.950 8.401 0.549 RESID 80 (Y): N 119.800 119.800 121.337 -1.537 RESID 80 (Y): C 172.900 172.900 173.545 -0.645 RESID 80 (Y): CA 55.500 55.500 55.854 -0.354 RESID 80 (Y): CB 40.900 40.900 41.448 -0.548 RESID 80 (Y): H 8.220 8.220 8.551 -0.331 RESID 81 (G): N 105.500 105.500 107.032 -1.532 RESID 81 (G): C 170.700 170.700 172.214 -1.514 RESID 81 (G): CA 43.800 43.800 44.385 -0.585 RESID 81 (G): H 7.970 7.970 8.300 -0.330 RESID 82 (V): N 110.800 110.800 116.904 -6.104 RESID 82 (V): C 174.200 174.200 173.953 0.247 RESID 82 (V): CA 57.900 57.900 59.481 -1.581 RESID 82 (V): CB 35.100 35.100 35.936 -0.836 RESID 82 (V): H 8.430 8.430 8.873 -0.443 RESID 83 (V): N 112.800 112.800 115.918 -3.118 RESID 83 (V): C 174.500 174.500 174.873 -0.373 RESID 83 (V): CA 58.700 58.700 58.928 -0.228 RESID 83 (V): H 8.820 8.820 8.290 0.530 RESID 84 (G): N 108.200 108.200 109.338 -1.138 RESID 84 (G): C 171.200 171.200 171.765 -0.565 RESID 84 (G): CA 46.400 46.400 45.553 0.847 RESID 84 (G): H 8.450 8.450 8.573 -0.123 RESID 85 (V): N 121.700 121.700 118.772 2.928 RESID 85 (V): C 172.400 172.400 174.883 -2.483 RESID 85 (V): CA 59.100 59.100 60.881 -1.781 RESID 85 (V): CB 35.600 35.600 35.705 -0.105 RESID 85 (V): H 8.730 8.730 8.136 0.594 RESID 86 (G): N 113.200 113.200 112.901 0.299 RESID 86 (G): C 171.900 171.900 172.173 -0.273 RESID 86 (G): CA 43.000 43.000 44.020 -1.020 RESID 86 (G): H 8.850 8.850 8.374 0.476 RESID 87 (Y): N 122.800 122.800 120.492 2.308 RESID 87 (Y): C 173.600 173.600 173.903 -0.303 RESID 87 (Y): CA 55.400 55.400 54.727 0.673 RESID 87 (Y): CB 42.300 42.300 41.522 0.778 RESID 87 (Y): H 9.040 9.040 8.595 0.445 RESID 88 (G): N 111.800 111.800 108.480 3.320 RESID 88 (G): C 174.100 174.100 172.149 1.951 RESID 88 (G): CA 44.100 44.100 43.934 0.166 RESID 88 (G): H 7.890 7.890 9.098 -1.208 RESID 89 (K): N 106.400 106.400 122.611 -16.211 RESID 89 (K): CA 54.300 54.300 54.952 -0.652 RESID 89 (K): H 8.610 8.610 8.051 0.559 RESID 90 (F): CA 54.900 54.900 54.791 0.109 RESID 91 (Q): N 121.600 121.600 120.773 0.827 RESID 91 (Q): C 175.900 175.900 175.678 0.222 RESID 91 (Q): CA 55.000 55.000 55.106 -0.106 RESID 91 (Q): CB 29.500 29.500 28.975 0.525 RESID 91 (Q): H 8.270 8.270 8.528 -0.258 RESID 92 (T): N 116.500 116.500 116.680 -0.180 RESID 92 (T): C 174.400 174.400 173.526 0.874 RESID 92 (T): CA 60.600 60.600 60.150 0.450 RESID 92 (T): CB 69.100 69.100 70.717 -1.617 RESID 92 (T): H 8.400 8.400 8.187 0.213 RESID 93 (T): N 115.600 115.600 114.997 0.603 RESID 93 (T): C 174.400 174.400 174.213 0.187 RESID 93 (T): CA 61.300 61.300 61.551 -0.251 RESID 93 (T): CB 68.700 68.700 69.397 -0.698 RESID 93 (T): H 8.040 8.040 8.199 -0.159 RESID 94 (E): N 122.800 122.800 125.060 -2.260 RESID 94 (E): C 175.500 175.500 175.578 -0.078 RESID 94 (E): CA 56.500 56.500 55.513 0.987 RESID 94 (E): CB 29.100 29.100 32.319 -3.219 RESID 94 (E): H 8.290 8.290 8.655 -0.365 RESID 95 (Y): N 119.700 119.700 118.747 0.953 RESID 95 (Y): CA 55.100 55.100 55.154 -0.054 RESID 95 (Y): CB 37.600 37.600 37.791 -0.191 RESID 95 (Y): H 7.850 7.850 8.132 -0.282 RESID 96 (P): CA 63.400 63.400 63.505 -0.105 RESID 96 (P): CB 30.900 30.900 32.606 -1.706 RESID 97 (T): N 112.000 112.000 115.395 -3.395 RESID 97 (T): C 174.100 174.100 173.613 0.487 RESID 97 (T): CA 61.600 61.600 60.693 0.907 RESID 97 (T): CB 68.800 68.800 70.638 -1.838 RESID 97 (T): H 7.880 7.880 8.040 -0.160 RESID 98 (Y): N 121.600 121.600 124.890 -3.290 RESID 98 (Y): C 175.000 175.000 174.904 0.096 RESID 98 (Y): CA 57.200 57.200 57.557 -0.357 RESID 98 (Y): CB 37.800 37.800 39.504 -1.704 RESID 98 (Y): H 7.940 7.940 8.563 -0.623 RESID 99 (K): N 122.800 122.800 126.240 -3.440 RESID 99 (K): C 175.800 175.800 175.269 0.531 RESID 99 (K): CA 55.600 55.600 56.688 -1.088 RESID 99 (K): CB 32.100 32.100 32.788 -0.688 RESID 99 (K): H 7.990 7.990 8.207 -0.217 RESID 101 (D): N 122.400 122.400 119.987 2.413 RESID 101 (D): C 175.900 175.900 176.403 -0.503 RESID 101 (D): CA 53.700 53.700 53.769 -0.069 RESID 101 (D): CB 40.700 40.700 41.547 -0.847 RESID 101 (D): H 8.360 8.360 7.854 0.506 RESID 102 (T): N 115.300 115.300 111.888 3.412 RESID 102 (T): C 173.600 173.600 175.340 -1.740 RESID 102 (T): CA 61.300 61.300 63.049 -1.749 RESID 102 (T): CB 69.200 69.200 69.109 0.091 RESID 102 (T): H 8.270 8.270 7.938 0.332 RESID 104 (D): N 121.400 121.400 122.720 -1.320 RESID 104 (D): C 172.900 172.900 175.010 -2.110 RESID 104 (D): CA 53.400 53.400 54.203 -0.803 RESID 104 (D): CB 43.000 43.000 43.718 -0.718 RESID 104 (D): H 8.140 8.140 8.172 -0.032 RESID 105 (Y): N 116.000 116.000 119.385 -3.385 RESID 105 (Y): C 176.100 176.100 174.417 1.683 RESID 105 (Y): CA 55.800 55.800 55.514 0.286 RESID 105 (Y): CB 41.200 41.200 41.913 -0.713 RESID 105 (Y): H 8.360 8.360 8.283 0.077 RESID 106 (G): N 107.800 107.800 107.574 0.226 RESID 106 (G): C 172.100 172.100 171.580 0.520 RESID 106 (G): CA 44.200 44.200 44.730 -0.530 RESID 106 (G): H 9.030 9.030 8.488 0.542 RESID 107 (F): N 120.500 120.500 118.143 2.357 RESID 107 (F): C 175.300 175.300 174.852 0.448 RESID 107 (F): CA 57.300 57.300 56.291 1.009 RESID 107 (F): CB 40.000 40.000 42.878 -2.878 RESID 107 (F): H 8.720 8.720 8.030 0.690 RESID 108 (S): N 121.500 121.500 116.502 4.998 RESID 108 (S): C 171.500 171.500 173.051 -1.551 RESID 108 (S): CA 55.900 55.900 56.879 -0.979 RESID 108 (S): CB 65.500 65.500 66.596 -1.096 RESID 108 (S): H 7.880 7.880 8.955 -1.075 RESID 109 (Y): N 117.900 117.900 118.073 -0.173 RESID 109 (Y): C 173.100 173.100 173.518 -0.418 RESID 109 (Y): CA 55.100 55.100 56.733 -1.633 RESID 109 (Y): CB 39.500 39.500 41.187 -1.687 RESID 109 (Y): H 8.510 8.510 8.387 0.123 RESID 110 (G): N 105.900 105.900 105.968 -0.068 RESID 110 (G): C 171.400 171.400 171.369 0.031 RESID 110 (G): CA 45.800 45.800 45.816 -0.016 RESID 110 (G): H 8.810 8.810 8.369 0.441 RESID 111 (A): N 118.900 118.900 120.222 -1.322 RESID 111 (A): C 174.400 174.400 174.803 -0.403 RESID 111 (A): CA 50.700 50.700 50.389 0.311 RESID 111 (A): CB 21.800 21.800 22.738 -0.938 RESID 111 (A): H 8.140 8.140 7.818 0.322 RESID 112 (G): N 105.500 105.500 105.376 0.124 RESID 112 (G): C 169.600 169.600 171.434 -1.834 RESID 112 (G): CA 44.900 44.900 44.315 0.585 RESID 112 (G): H 7.640 7.640 7.712 -0.072 RESID 113 (L): N 115.900 115.900 119.365 -3.465 RESID 113 (L): C 174.800 174.800 174.812 -0.012 RESID 113 (L): CA 52.300 52.300 54.022 -1.722 RESID 113 (L): CB 46.200 46.200 46.528 -0.327 RESID 113 (L): H 8.830 8.830 8.740 0.090 RESID 114 (Q): N 115.500 115.500 120.333 -4.833 RESID 114 (Q): C 176.500 176.500 174.613 1.887 RESID 114 (Q): CA 53.400 53.400 54.199 -0.799 RESID 114 (Q): CB 32.900 32.900 32.092 0.808 RESID 114 (Q): H 7.780 7.780 8.190 -0.410 RESID 115 (F): N 126.100 126.100 124.480 1.620 RESID 115 (F): C 175.300 175.300 174.484 0.816 RESID 115 (F): CA 54.800 54.800 56.784 -1.984 RESID 115 (F): CB 42.800 42.800 42.753 0.047 RESID 115 (F): H 9.630 9.630 8.766 0.864 RESID 116 (N): N 119.800 119.800 121.493 -1.693 RESID 116 (N): CA 50.900 50.900 49.236 1.665 RESID 116 (N): CB 40.400 40.400 39.625 0.775 RESID 116 (N): H 9.430 9.430 8.708 0.722 RESID 117 (P): CA 63.700 63.700 64.408 -0.708 RESID 118 (M): N 110.600 110.600 117.061 -6.461 RESID 118 (M): C 170.200 170.200 177.368 -7.168 RESID 118 (M): CA 53.800 53.800 56.685 -2.885 RESID 118 (M): CB 35.600 35.600 32.441 3.159 RESID 118 (M): H 7.240 7.240 8.308 -1.068 RESID 119 (E): N 120.000 120.000 116.687 3.313 RESID 119 (E): C 176.500 176.500 176.021 0.479 RESID 119 (E): CA 58.900 58.900 56.824 2.076 RESID 119 (E): CB 28.200 28.200 29.836 -1.636 RESID 119 (E): H 8.950 8.950 8.086 0.864 RESID 120 (N): N 112.000 112.000 118.450 -6.450 RESID 120 (N): C 174.500 174.500 173.353 1.147 RESID 120 (N): CA 53.000 53.000 53.694 -0.694 RESID 120 (N): CB 38.300 38.300 39.123 -0.823 RESID 120 (N): H 8.300 8.300 8.301 -0.001 RESID 121 (V): N 118.000 118.000 118.164 -0.164 RESID 121 (V): C 174.400 174.400 174.159 0.241 RESID 121 (V): CA 60.300 60.300 60.950 -0.651 RESID 121 (V): CB 34.900 34.900 34.173 0.727 RESID 121 (V): H 7.540 7.540 7.450 0.090 RESID 122 (A): N 126.100 126.100 128.395 -2.295 RESID 122 (A): C 174.900 174.900 174.845 0.055 RESID 122 (A): CA 49.300 49.300 49.522 -0.222 RESID 122 (A): CB 22.800 22.800 22.928 -0.128 RESID 122 (A): H 8.130 8.130 8.196 -0.066 RESID 123 (L): N 119.800 119.800 121.283 -1.483 RESID 123 (L): C 174.300 174.300 174.577 -0.277 RESID 123 (L): CA 53.200 53.200 53.726 -0.526 RESID 123 (L): CB 43.900 43.900 46.515 -2.615 RESID 123 (L): H 8.890 8.890 8.294 0.596 RESID 124 (D): N 126.600 126.600 123.648 2.952 RESID 124 (D): C 171.900 171.900 174.562 -2.662 RESID 124 (D): CA 53.500 53.500 52.599 0.901 RESID 124 (D): CB 47.000 47.000 45.005 1.995 RESID 124 (D): H 8.480 8.480 8.381 0.099 RESID 125 (F): N 123.000 123.000 123.660 -0.660 RESID 125 (F): C 173.800 173.800 174.783 -0.983 RESID 125 (F): CA 55.300 55.300 56.237 -0.937 RESID 125 (F): CB 42.300 42.300 43.273 -0.973 RESID 125 (F): H 8.590 8.590 8.374 0.216 RESID 126 (S): N 118.700 118.700 117.241 1.459 RESID 126 (S): C 171.300 171.300 172.302 -1.002 RESID 126 (S): CA 57.800 57.800 57.405 0.395 RESID 126 (S): CB 66.600 66.600 66.215 0.385 RESID 126 (S): H 9.280 9.280 8.941 0.339 RESID 127 (Y): N 117.900 117.900 127.194 -9.294 RESID 127 (Y): C 174.100 174.100 173.414 0.686 RESID 127 (Y): CA 54.800 54.800 56.815 -2.015 RESID 127 (Y): CB 42.200 42.200 40.727 1.473 RESID 127 (Y): H 8.390 8.390 8.644 -0.254 RESID 128 (E): N 129.900 129.900 127.512 2.388 RESID 128 (E): C 172.200 172.200 174.181 -1.981 RESID 128 (E): CA 53.700 53.700 54.258 -0.558 RESID 128 (E): CB 33.400 33.400 33.661 -0.261 RESID 128 (E): H 8.430 8.430 7.709 0.721 RESID 129 (Q): N 127.300 127.300 122.129 5.171 RESID 129 (Q): C 173.600 173.600 174.267 -0.667 RESID 129 (Q): CA 53.000 53.000 53.458 -0.458 RESID 129 (Q): CB 31.000 31.000 32.517 -1.517 RESID 129 (Q): H 9.160 9.160 8.212 0.948 RESID 130 (S): N 118.300 118.300 117.065 1.235 RESID 130 (S): C 173.700 173.700 172.754 0.946 RESID 130 (S): CA 56.100 56.100 57.328 -1.228 RESID 130 (S): CB 65.800 65.800 66.767 -0.967 RESID 130 (S): H 8.410 8.410 8.523 -0.113 RESID 131 (R): N 126.500 126.500 125.338 1.162 RESID 131 (R): C 174.600 174.600 174.121 0.479 RESID 131 (R): CA 54.900 54.900 55.118 -0.218 RESID 131 (R): CB 30.600 30.600 33.169 -2.569 RESID 131 (R): H 7.610 7.610 8.610 -1.000 RESID 132 (I): N 129.200 129.200 127.381 1.819 RESID 132 (I): C 175.200 175.200 175.140 0.060 RESID 132 (I): CA 58.600 58.600 60.032 -1.432 RESID 132 (I): CB 38.300 38.300 39.194 -0.894 RESID 132 (I): H 8.680 8.680 8.344 0.336 RESID 133 (R): N 126.800 126.800 129.555 -2.755 RESID 133 (R): CA 57.700 57.700 57.210 0.490 RESID 133 (R): CB 27.200 27.200 29.090 -1.890 RESID 133 (R): H 9.310 9.310 9.023 0.287 RESID 135 (V): N 124.000 124.000 122.832 1.168 RESID 135 (V): C 174.500 174.500 174.771 -0.271 RESID 135 (V): CA 61.400 61.400 61.258 0.142 RESID 135 (V): CB 32.200 32.200 32.871 -0.671 RESID 135 (V): H 8.130 8.130 7.343 0.787 RESID 136 (D): N 127.200 127.200 128.216 -1.016 RESID 136 (D): C 175.000 175.000 175.051 -0.051 RESID 136 (D): CA 53.700 53.700 53.110 0.590 RESID 136 (D): CB 40.800 40.800 42.719 -1.919 RESID 136 (D): H 8.070 8.070 8.114 -0.044 RESID 137 (V): N 124.400 124.400 123.928 0.472 RESID 137 (V): C 174.800 174.800 175.157 -0.357 RESID 137 (V): CA 60.200 60.200 60.550 -0.350 RESID 137 (V): CB 32.400 32.400 34.463 -2.063 RESID 137 (V): H 8.680 8.680 8.241 0.439 RESID 138 (G): N 117.600 117.600 114.312 3.288 RESID 138 (G): C 172.700 172.700 172.662 0.038 RESID 138 (G): CA 44.300 44.300 43.815 0.485 RESID 138 (G): H 8.270 8.270 8.811 -0.541 RESID 139 (T): N 123.800 123.800 121.292 2.508 RESID 139 (T): C 172.000 172.000 172.916 -0.916 RESID 139 (T): CA 60.600 60.600 60.998 -0.398 RESID 139 (T): CB 69.600 69.600 71.847 -2.247 RESID 139 (T): H 8.680 8.680 8.068 0.612 RESID 140 (W): N 126.300 126.300 126.068 0.232 RESID 140 (W): C 175.300 175.300 175.033 0.267 RESID 140 (W): CA 55.700 55.700 56.357 -0.657 RESID 140 (W): CB 32.200 32.200 31.778 0.422 RESID 140 (W): H 8.370 8.370 8.124 0.246 RESID 141 (I): N 122.700 122.700 122.077 0.623 RESID 141 (I): C 174.700 174.700 174.741 -0.041 RESID 141 (I): CA 60.000 60.000 59.098 0.902 RESID 141 (I): CB 40.300 40.300 39.390 0.910 RESID 141 (I): H 8.870 8.870 8.651 0.219 RESID 142 (A): N 127.300 127.300 129.608 -2.308 RESID 142 (A): C 175.600 175.600 175.750 -0.150 RESID 142 (A): CA 50.300 50.300 50.550 -0.250 RESID 142 (A): CB 21.700 21.700 23.149 -1.449 RESID 142 (A): H 8.160 8.160 8.311 -0.151 RESID 143 (G): N 108.500 108.500 108.711 -0.211 RESID 143 (G): C 172.000 172.000 171.544 0.456 RESID 143 (G): CA 44.900 44.900 45.495 -0.595 RESID 143 (G): H 9.470 9.470 8.016 1.454 RESID 144 (V): N 113.500 113.500 114.410 -0.910 RESID 144 (V): C 173.700 173.700 174.239 -0.539 RESID 144 (V): CA 57.900 57.900 58.653 -0.753 RESID 144 (V): CB 35.300 35.300 35.114 0.186 RESID 144 (V): H 8.630 8.630 8.281 0.349 RESID 145 (G): N 107.400 107.400 107.788 -0.388 RESID 145 (G): C 171.300 171.300 171.854 -0.554 RESID 145 (G): CA 46.000 46.000 44.149 1.851 RESID 145 (G): H 8.400 8.400 8.013 0.387 RESID 146 (Y): N 119.200 119.200 118.642 0.558 RESID 146 (Y): C 172.400 172.400 174.586 -2.186 RESID 146 (Y): CA 55.000 55.000 56.426 -1.426 RESID 146 (Y): CB 42.900 42.900 43.296 -0.396 RESID 146 (Y): H 8.040 8.040 8.710 -0.670 RESID 147 (R): N 125.800 125.800 122.434 3.366 RESID 147 (R): C 174.200 174.200 174.548 -0.348 RESID 147 (R): CA 53.100 53.100 54.716 -1.616 RESID 147 (R): CB 32.400 32.400 32.262 0.138 RESID 147 (R): H 7.720 7.720 8.162 -0.442 N HA C CA CB H RESID 3 (S): 1.473 ----- 2.611 -0.274 -0.584 0.280 RESID 4 (T): -4.832 ----- 1.487 -0.713 -0.933 0.651 RESID 5 (V): 1.885 ----- -0.619 -1.697 -0.824 0.081 RESID 6 (T): -2.090 ----- -0.872 -1.250 -1.954 0.558 RESID 7 (G): -1.461 ----- 0.246 -0.054 ----- 0.223 RESID 8 (G): -1.412 ----- 0.918 0.627 ----- 1.048 RESID 9 (Y): 2.189 ----- -1.729 0.189 -1.973 -0.127 RESID 10 (A): 3.799 ----- -1.484 -2.158 -0.678 -1.935 RESID 11 (Q): -0.981 ----- -0.290 -0.058 -0.165 -0.498 RESID 12 (S): 5.066 ----- -0.683 -0.618 -2.243 0.457 RESID 13 (D): -0.701 ----- 0.408 -0.897 -2.092 0.641 RESID 14 (A): 2.299 ----- -0.949 -0.449 -1.536 -0.108 RESID 15 (Q): -3.573 ----- -0.296 0.753 -0.666 -0.159 RESID 16 (G): 0.673 ----- 0.576 -0.063 ----- -0.024 RESID 17 (Q): -0.509 ----- 1.060 0.125 -2.589 0.469 RESID 18 (M): -1.136 ----- -0.761 0.079 -1.435 -0.111 RESID 19 (N): 1.530 ----- 1.144 -1.789 0.960 -0.483 RESID 20 (K): 4.135 ----- 1.360 0.496 -3.861 0.209 RESID 21 (M): 2.311 ----- 0.075 0.073 -2.650 0.275 RESID 22 (G): 3.902 ----- 2.660 -0.470 ----- 0.181 RESID 23 (G): 1.320 ----- 0.519 1.196 ----- -0.200 RESID 24 (F): 6.265 ----- -3.522 -0.365 0.718 1.238 RESID 25 (N): -0.631 ----- -1.461 -1.843 -0.638 -0.127 RESID 26 (L): -0.288 ----- 0.528 -0.830 -0.234 0.826 RESID 27 (K): -6.603 ----- -0.706 0.618 0.092 0.557 RESID 28 (Y): -2.795 ----- -1.214 -1.126 -1.341 -0.363 RESID 29 (R): 2.314 ----- -1.173 -1.421 -0.927 0.982 RESID 30 (Y): -0.605 ----- 1.179 -0.586 -0.237 0.642 RESID 31 (E): 3.081 ----- -0.278 0.091 -2.506 0.683 RESID 32 (E): -0.358 ----- 1.042 -1.884 -1.117 0.434 RESID 33 (D): -1.922 ----- -0.082 -0.801 -1.060 -0.059 RESID 34 (N): -2.055 ----- -0.579 -0.368 -2.129 0.157 RESID 35 (S): -2.652 ----- ----- -2.502 0.250 -0.614 RESID 36 (P): ----- ----- ----- -0.033 -1.006 ----- RESID 37 (L): -0.604 ----- -0.055 -0.662 -2.342 -0.211 RESID 38 (G): 3.600 ----- -0.358 -0.251 ----- 0.691 RESID 39 (V): -10.280 ----- -2.493 -2.237 0.987 0.088 RESID 40 (I): -2.752 ----- -2.223 -0.441 2.070 0.769 RESID 41 (G): -3.895 ----- -0.498 -1.331 ----- 0.415 RESID 42 (S): -4.122 ----- -1.092 -1.040 -4.334 1.169 RESID 43 (F): 6.207 ----- -2.809 -0.850 0.943 0.321 RESID 44 (T): 7.562 ----- -1.503 0.137 -1.739 0.046 RESID 45 (Y): -4.298 ----- 0.446 -0.148 -0.903 -0.064 RESID 46 (T): -7.327 ----- -0.512 -2.295 0.067 0.467 RESID 47 (E): -13.205 ----- ----- -0.677 -2.075 -0.734 RESID 48 (K): ----- ----- ----- 0.315 ----- ----- RESID 49 (S): 2.368 ----- 0.164 0.390 -1.202 0.369 RESID 50 (R): -0.481 ----- 1.119 1.043 -2.971 0.091 RESID 51 (T): 1.418 ----- 0.556 0.018 -1.770 0.017 RESID 52 (A): -0.470 ----- 0.297 0.825 -2.065 0.305 RESID 53 (S): -1.616 ----- -0.927 -2.601 -0.493 -0.468 RESID 54 (S): 0.924 ----- -0.590 -1.290 -0.832 0.076 RESID 55 (G): 0.555 ----- 0.207 -0.058 ----- 0.162 RESID 56 (D): -2.047 ----- -0.094 -0.183 -0.616 0.180 RESID 57 (Y): -1.324 ----- 1.629 0.885 -2.582 0.194 RESID 58 (N): -0.460 ----- -0.638 -0.222 -0.743 -0.432 RESID 59 (K): -6.027 ----- -3.539 -0.964 0.306 -0.316 RESID 60 (N): -1.996 ----- 1.416 -0.117 -2.659 -0.481 RESID 61 (Q): 0.037 ----- -0.529 0.053 1.551 0.384 RESID 62 (Y): 3.711 ----- -3.152 0.790 -1.978 0.522 RESID 63 (Y): 3.304 ----- -1.055 -1.315 -0.605 -0.081 RESID 64 (G): -3.068 ----- 2.529 0.353 ----- -0.113 RESID 65 (I): 2.672 ----- 0.258 1.343 -2.287 0.535 RESID 66 (T): -5.148 ----- -0.408 -1.136 0.921 0.672 RESID 67 (A): -2.540 ----- 1.161 0.123 -0.355 0.713 RESID 68 (G): -2.115 ----- ----- 0.855 ----- 0.873 RESID 69 (P): ----- ----- ----- -1.210 -0.631 ----- RESID 70 (A): -0.320 ----- -0.411 -1.534 -1.831 -0.032 RESID 71 (Y): 5.702 ----- -1.297 -1.604 -0.325 0.687 RESID 72 (R): 7.494 ----- -1.516 0.930 -2.156 0.022 RESID 73 (I): 4.009 ----- 0.712 3.527 ----- 0.382 RESID 74 (N): -11.821 ----- 0.411 -2.216 -1.035 -1.407 RESID 75 (D): -1.917 ----- -0.379 0.949 -0.752 0.214 RESID 76 (W): -6.944 ----- 1.340 -3.463 ----- 0.075 RESID 77 (A): 6.447 ----- 0.616 0.580 -0.961 0.131 RESID 78 (S): -1.701 ----- 2.818 0.639 -0.216 -0.242 RESID 79 (I): -3.565 ----- -2.330 -1.954 -0.020 0.549 RESID 80 (Y): -1.537 ----- -0.645 -0.354 -0.548 -0.331 RESID 81 (G): -1.532 ----- -1.514 -0.585 ----- -0.330 RESID 82 (V): -6.104 ----- 0.247 -1.581 -0.836 -0.443 RESID 83 (V): -3.118 ----- -0.373 -0.228 ----- 0.530 RESID 84 (G): -1.138 ----- -0.565 0.847 ----- -0.123 RESID 85 (V): 2.928 ----- -2.483 -1.781 -0.105 0.594 RESID 86 (G): 0.299 ----- -0.273 -1.020 ----- 0.476 RESID 87 (Y): 2.308 ----- -0.303 0.673 0.778 0.445 RESID 88 (G): 3.320 ----- 1.951 0.166 ----- -1.208 RESID 89 (K): -16.211 ----- ----- -0.652 ----- 0.559 RESID 90 (F): ----- ----- ----- 0.109 ----- ----- RESID 91 (Q): 0.827 ----- 0.222 -0.106 0.525 -0.258 RESID 92 (T): -0.180 ----- 0.874 0.450 -1.617 0.213 RESID 93 (T): 0.603 ----- 0.187 -0.251 -0.698 -0.159 RESID 94 (E): -2.260 ----- -0.078 0.987 -3.219 -0.365 RESID 95 (Y): 0.953 ----- ----- -0.054 -0.191 -0.282 RESID 96 (P): ----- ----- ----- -0.105 -1.706 ----- RESID 97 (T): -3.395 ----- 0.487 0.907 -1.838 -0.160 RESID 98 (Y): -3.290 ----- 0.096 -0.357 -1.704 -0.623 RESID 99 (K): -3.440 ----- 0.531 -1.088 -0.688 -0.217 RESID 101 (D): 2.413 ----- -0.503 -0.069 -0.847 0.506 RESID 102 (T): 3.412 ----- -1.740 -1.749 0.091 0.332 RESID 104 (D): -1.320 ----- -2.110 -0.803 -0.718 -0.032 RESID 105 (Y): -3.385 ----- 1.683 0.286 -0.713 0.077 RESID 106 (G): 0.226 ----- 0.520 -0.530 ----- 0.542 RESID 107 (F): 2.357 ----- 0.448 1.009 -2.878 0.690 RESID 108 (S): 4.998 ----- -1.551 -0.979 -1.096 -1.075 RESID 109 (Y): -0.173 ----- -0.418 -1.633 -1.687 0.123 RESID 110 (G): -0.068 ----- 0.031 -0.016 ----- 0.441 RESID 111 (A): -1.322 ----- -0.403 0.311 -0.938 0.322 RESID 112 (G): 0.124 ----- -1.834 0.585 ----- -0.072 RESID 113 (L): -3.465 ----- -0.012 -1.722 -0.327 0.090 RESID 114 (Q): -4.833 ----- 1.887 -0.799 0.808 -0.410 RESID 115 (F): 1.620 ----- 0.816 -1.984 0.047 0.864 RESID 116 (N): -1.693 ----- ----- 1.665 0.775 0.722 RESID 117 (P): ----- ----- ----- -0.708 ----- ----- RESID 118 (M): -6.461 ----- -7.168 -2.885 3.159 -1.068 RESID 119 (E): 3.313 ----- 0.479 2.076 -1.636 0.864 RESID 120 (N): -6.450 ----- 1.147 -0.694 -0.823 -0.001 RESID 121 (V): -0.164 ----- 0.241 -0.651 0.727 0.090 RESID 122 (A): -2.295 ----- 0.055 -0.222 -0.128 -0.066 RESID 123 (L): -1.483 ----- -0.277 -0.526 -2.615 0.596 RESID 124 (D): 2.952 ----- -2.662 0.901 1.995 0.099 RESID 125 (F): -0.660 ----- -0.983 -0.937 -0.973 0.216 RESID 126 (S): 1.459 ----- -1.002 0.395 0.385 0.339 RESID 127 (Y): -9.294 ----- 0.686 -2.015 1.473 -0.254 RESID 128 (E): 2.388 ----- -1.981 -0.558 -0.261 0.721 RESID 129 (Q): 5.171 ----- -0.667 -0.458 -1.517 0.948 RESID 130 (S): 1.235 ----- 0.946 -1.228 -0.967 -0.113 RESID 131 (R): 1.162 ----- 0.479 -0.218 -2.569 -1.000 RESID 132 (I): 1.819 ----- 0.060 -1.432 -0.894 0.336 RESID 133 (R): -2.755 ----- ----- 0.490 -1.890 0.287 RESID 135 (V): 1.168 ----- -0.271 0.142 -0.671 0.787 RESID 136 (D): -1.016 ----- -0.051 0.590 -1.919 -0.044 RESID 137 (V): 0.472 ----- -0.357 -0.350 -2.063 0.439 RESID 138 (G): 3.288 ----- 0.038 0.485 ----- -0.541 RESID 139 (T): 2.508 ----- -0.916 -0.398 -2.247 0.612 RESID 140 (W): 0.232 ----- 0.267 -0.657 0.422 0.246 RESID 141 (I): 0.623 ----- -0.041 0.902 0.910 0.219 RESID 142 (A): -2.308 ----- -0.150 -0.250 -1.449 -0.151 RESID 143 (G): -0.211 ----- 0.456 -0.595 ----- 1.454 RESID 144 (V): -0.910 ----- -0.539 -0.753 0.186 0.349 RESID 145 (G): -0.388 ----- -0.554 1.851 ----- 0.387 RESID 146 (Y): 0.558 ----- -2.186 -1.426 -0.396 -0.670 RESID 147 (R): 3.366 ----- -0.348 -1.616 0.138 -0.442 DATA CS_STAT_INFO N RMS: 3.897 ppm Count: 137 Average Difference: 0.572 +/- 3.869 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.377 ppm Count: 130 Average Difference: 0.259 +/- 1.357 ppm DATA CS_STAT_INFO CA RMS: 1.124 ppm Count: 143 Average Difference: 0.395 +/- 1.056 ppm DATA CS_STAT_INFO CB RMS: 1.521 ppm Count: 116 Average Difference: 0.858 +/- 1.261 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 137 Average Difference: -0.133 +/- 0.529 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (T): N 112.900 112.900 117.300 -4.400 RESID 2 (T): C 173.400 173.400 173.007 0.393 RESID 2 (T): CA 60.600 60.600 62.644 -2.044 RESID 2 (T): CB 71.600 71.600 71.283 0.317 RESID 2 (T): H 8.280 8.280 8.086 0.194 RESID 3 (S): N 120.900 120.900 119.563 1.337 RESID 3 (S): C 175.500 175.500 172.975 2.525 RESID 3 (S): CA 56.500 56.500 56.820 -0.320 RESID 3 (S): CB 65.000 65.000 65.057 -0.057 RESID 3 (S): H 8.860 8.860 8.525 0.335 RESID 4 (T): N 116.800 116.800 122.340 -5.540 RESID 4 (T): C 174.500 174.500 172.925 1.575 RESID 4 (T): CA 60.900 60.900 61.574 -0.674 RESID 4 (T): CB 70.200 70.200 71.176 -0.976 RESID 4 (T): H 8.550 8.550 7.883 0.667 RESID 5 (V): N 128.800 128.800 126.727 2.073 RESID 5 (V): C 174.500 174.500 175.099 -0.599 RESID 5 (V): CA 59.300 59.300 61.182 -1.883 RESID 5 (V): CB 33.500 33.500 33.650 -0.150 RESID 5 (V): H 8.590 8.590 8.316 0.274 RESID 6 (T): N 115.300 115.300 117.362 -2.062 RESID 6 (T): C 172.800 172.800 173.945 -1.145 RESID 6 (T): CA 58.300 58.300 59.567 -1.267 RESID 6 (T): CB 70.500 70.500 72.498 -1.998 RESID 6 (T): H 8.700 8.700 8.113 0.587 RESID 7 (G): N 105.800 105.800 107.274 -1.474 RESID 7 (G): C 172.300 172.300 172.127 0.173 RESID 7 (G): CA 44.100 44.100 44.753 -0.653 RESID 7 (G): H 8.610 8.610 8.353 0.257 RESID 8 (G): N 106.400 106.400 108.176 -1.776 RESID 8 (G): C 172.900 172.900 172.011 0.889 RESID 8 (G): CA 45.500 45.500 45.070 0.430 RESID 8 (G): H 9.000 9.000 8.243 0.757 RESID 9 (Y): N 121.000 121.000 117.303 3.697 RESID 9 (Y): C 172.500 172.500 173.120 -0.620 RESID 9 (Y): CA 56.800 56.800 55.064 1.736 RESID 9 (Y): CB 40.500 40.500 41.311 -0.811 RESID 9 (Y): H 8.190 8.190 7.982 0.207 RESID 10 (A): N 126.600 126.600 123.434 3.166 RESID 10 (A): C 174.200 174.200 175.494 -1.294 RESID 10 (A): CA 48.200 48.200 50.747 -2.547 RESID 10 (A): CB 22.200 22.200 22.856 -0.656 RESID 10 (A): H 6.970 6.970 8.638 -1.668 RESID 11 (Q): N 119.300 119.300 120.748 -1.448 RESID 11 (Q): C 175.300 175.300 175.343 -0.043 RESID 11 (Q): CA 53.700 53.700 54.315 -0.615 RESID 11 (Q): CB 32.500 32.500 32.732 -0.232 RESID 11 (Q): H 8.290 8.290 8.398 -0.108 RESID 12 (S): N 124.100 124.100 118.660 5.440 RESID 12 (S): C 172.500 172.500 172.915 -0.415 RESID 12 (S): CA 56.900 56.900 57.277 -0.377 RESID 12 (S): CB 63.600 63.600 65.877 -2.277 RESID 12 (S): H 9.220 9.220 8.773 0.447 RESID 13 (D): N 123.900 123.900 123.750 0.150 RESID 13 (D): C 174.600 174.600 174.104 0.496 RESID 13 (D): CA 52.500 52.500 52.749 -0.249 RESID 13 (D): CB 41.900 41.900 43.452 -1.552 RESID 13 (D): H 9.080 9.080 8.534 0.546 RESID 14 (A): N 127.700 127.700 128.598 -0.898 RESID 14 (A): C 176.000 176.000 176.969 -0.969 RESID 14 (A): CA 49.800 49.800 50.571 -0.771 RESID 14 (A): CB 19.400 19.400 19.891 -0.491 RESID 14 (A): H 8.550 8.550 8.639 -0.089 RESID 15 (Q): N 122.400 122.400 126.176 -3.776 RESID 15 (Q): C 176.500 176.500 176.439 0.061 RESID 15 (Q): CA 56.800 56.800 56.216 0.584 RESID 15 (Q): CB 27.900 27.900 29.294 -1.393 RESID 15 (Q): H 8.310 8.310 8.358 -0.048 RESID 16 (G): N 112.200 112.200 111.602 0.598 RESID 16 (G): C 174.400 174.400 174.090 0.310 RESID 16 (G): CA 44.900 44.900 45.011 -0.111 RESID 16 (G): H 8.590 8.590 8.799 -0.209 RESID 17 (Q): N 119.300 119.300 118.187 1.113 RESID 17 (Q): C 176.100 176.100 174.420 1.680 RESID 17 (Q): CA 54.600 54.600 54.417 0.182 RESID 17 (Q): CB 28.400 28.400 31.083 -2.683 RESID 17 (Q): H 8.080 8.080 7.468 0.612 RESID 18 (M): N 119.800 119.800 120.437 -0.637 RESID 18 (M): C 175.400 175.400 175.973 -0.573 RESID 18 (M): CA 55.700 55.700 55.603 0.097 RESID 18 (M): CB 31.800 31.800 33.698 -1.898 RESID 18 (M): H 8.370 8.370 8.527 -0.157 RESID 19 (N): N 117.900 117.900 120.069 -2.169 RESID 19 (N): C 174.400 174.400 173.935 0.465 RESID 19 (N): CA 52.300 52.300 53.830 -1.530 RESID 19 (N): CB 39.400 39.400 38.895 0.505 RESID 19 (N): H 7.990 7.990 8.711 -0.721 RESID 20 (K): N 120.800 120.800 121.663 -0.863 RESID 20 (K): C 176.300 176.300 175.772 0.528 RESID 20 (K): CA 55.700 55.700 56.223 -0.523 RESID 20 (K): CB 31.900 31.900 34.163 -2.263 RESID 20 (K): H 8.340 8.340 8.462 -0.122 RESID 21 (M): N 120.000 120.000 117.770 2.230 RESID 21 (M): C 175.000 175.000 175.236 -0.236 RESID 21 (M): CA 54.500 54.500 54.370 0.131 RESID 21 (M): CB 34.600 34.600 37.491 -2.891 RESID 21 (M): H 8.480 8.480 8.230 0.250 RESID 22 (G): N 110.900 110.900 107.179 3.721 RESID 22 (G): C 175.000 175.000 172.288 2.712 RESID 22 (G): CA 43.600 43.600 44.333 -0.733 RESID 22 (G): H 8.370 8.370 8.390 -0.020 RESID 23 (G): N 110.600 110.600 109.494 1.106 RESID 23 (G): C 172.400 172.400 171.896 0.504 RESID 23 (G): CA 45.900 45.900 44.520 1.381 RESID 23 (G): H 8.200 8.200 8.299 -0.099 RESID 24 (F): N 121.900 121.900 115.902 5.998 RESID 24 (F): C 169.600 169.600 173.331 -3.731 RESID 24 (F): CA 54.600 54.600 54.943 -0.343 RESID 24 (F): CB 43.000 43.000 42.151 0.849 RESID 24 (F): H 9.310 9.310 7.993 1.317 RESID 25 (N): N 117.900 117.900 118.330 -0.430 RESID 25 (N): C 172.100 172.100 174.140 -2.040 RESID 25 (N): CA 50.600 50.600 52.180 -1.580 RESID 25 (N): CB 42.100 42.100 42.767 -0.667 RESID 25 (N): H 8.390 8.390 8.607 -0.217 RESID 26 (L): N 125.500 125.500 122.037 3.463 RESID 26 (L): C 175.400 175.400 175.795 -0.395 RESID 26 (L): CA 53.100 53.100 54.073 -0.973 RESID 26 (L): CB 46.200 46.200 45.056 1.143 RESID 26 (L): H 9.260 9.260 8.324 0.936 RESID 27 (K): N 117.600 117.600 120.111 -2.511 RESID 27 (K): C 174.700 174.700 175.665 -0.965 RESID 27 (K): CA 55.000 55.000 54.505 0.495 RESID 27 (K): CB 36.300 36.300 36.579 -0.279 RESID 27 (K): H 8.770 8.770 8.264 0.506 RESID 28 (Y): N 120.700 120.700 124.651 -3.951 RESID 28 (Y): C 172.300 172.300 173.882 -1.582 RESID 28 (Y): CA 55.700 55.700 56.596 -0.896 RESID 28 (Y): CB 41.600 41.600 42.727 -1.127 RESID 28 (Y): H 8.330 8.330 8.518 -0.188 RESID 29 (R): N 129.600 129.600 126.051 3.549 RESID 29 (R): C 172.500 172.500 174.073 -1.573 RESID 29 (R): CA 52.700 52.700 54.040 -1.340 RESID 29 (R): CB 33.900 33.900 34.275 -0.375 RESID 29 (R): H 8.700 8.700 7.817 0.883 RESID 30 (Y): N 126.300 126.300 124.645 1.655 RESID 30 (Y): C 174.800 174.800 173.840 0.960 RESID 30 (Y): CA 56.500 56.500 56.981 -0.481 RESID 30 (Y): CB 42.000 42.000 42.429 -0.429 RESID 30 (Y): H 8.820 8.820 8.239 0.581 RESID 31 (E): N 128.000 128.000 124.813 3.187 RESID 31 (E): C 174.200 174.200 174.617 -0.417 RESID 31 (E): CA 54.500 54.500 54.408 0.092 RESID 31 (E): CB 31.900 31.900 34.185 -2.285 RESID 31 (E): H 8.190 8.190 8.045 0.145 RESID 32 (E): N 121.200 121.200 122.548 -1.348 RESID 32 (E): C 176.600 176.600 176.238 0.362 RESID 32 (E): CA 54.100 54.100 55.673 -1.573 RESID 32 (E): CB 29.900 29.900 31.003 -1.103 RESID 32 (E): H 8.990 8.990 8.565 0.425 RESID 33 (D): N 120.900 120.900 121.457 -0.557 RESID 33 (D): C 176.700 176.700 176.795 -0.095 RESID 33 (D): CA 55.400 55.400 56.287 -0.887 RESID 33 (D): CB 39.800 39.800 41.106 -1.306 RESID 33 (D): H 8.510 8.510 8.577 -0.067 RESID 34 (N): N 114.600 114.600 117.065 -2.465 RESID 34 (N): C 174.100 174.100 174.827 -0.727 RESID 34 (N): CA 53.100 53.100 53.768 -0.668 RESID 34 (N): CB 37.400 37.400 39.188 -1.788 RESID 34 (N): H 8.370 8.370 8.325 0.045 RESID 35 (S): N 112.400 112.400 115.122 -2.722 RESID 35 (S): CA 54.000 54.000 56.528 -2.528 RESID 35 (S): CB 64.400 64.400 64.447 -0.047 RESID 35 (S): H 7.140 7.140 7.774 -0.634 RESID 36 (P): CA 62.900 62.900 63.016 -0.116 RESID 36 (P): CB 31.200 31.200 32.026 -0.826 RESID 37 (L): N 122.800 122.800 122.427 0.373 RESID 37 (L): C 176.200 176.200 176.861 -0.661 RESID 37 (L): CA 53.500 53.500 53.903 -0.403 RESID 37 (L): CB 43.100 43.100 45.008 -1.908 RESID 37 (L): H 7.840 7.840 7.999 -0.159 RESID 38 (G): N 116.500 116.500 111.547 4.953 RESID 38 (G): C 172.700 172.700 172.511 0.189 RESID 38 (G): CA 44.300 44.300 44.582 -0.282 RESID 38 (G): H 8.970 8.970 8.411 0.559 RESID 39 (V): N 116.200 116.200 126.454 -10.254 RESID 39 (V): C 171.700 171.700 173.849 -2.149 RESID 39 (V): CA 58.700 58.700 59.639 -0.939 RESID 39 (V): CB 35.400 35.400 34.435 0.965 RESID 39 (V): H 7.880 7.880 8.152 -0.272 RESID 40 (I): N 124.500 124.500 128.406 -3.906 RESID 40 (I): C 171.600 171.600 174.525 -2.925 RESID 40 (I): CA 58.200 58.200 59.623 -1.423 RESID 40 (I): CB 43.700 43.700 40.976 2.724 RESID 40 (I): H 9.050 9.050 8.431 0.619 RESID 41 (G): N 111.400 111.400 113.595 -2.195 RESID 41 (G): C 171.900 171.900 172.323 -0.423 RESID 41 (G): CA 42.800 42.800 44.023 -1.223 RESID 41 (G): H 8.850 8.850 8.407 0.443 RESID 42 (S): N 116.500 116.500 120.310 -3.810 RESID 42 (S): C 171.900 171.900 172.729 -0.829 RESID 42 (S): CA 55.900 55.900 56.528 -0.628 RESID 42 (S): CB 62.300 62.300 65.850 -3.550 RESID 42 (S): H 9.080 9.080 8.128 0.952 RESID 43 (F): N 128.900 128.900 127.592 1.308 RESID 43 (F): C 172.600 172.600 173.895 -1.295 RESID 43 (F): CA 55.800 55.800 56.581 -0.781 RESID 43 (F): CB 42.700 42.700 42.694 0.006 RESID 43 (F): H 9.170 9.170 8.621 0.549 RESID 44 (T): N 126.300 126.300 124.048 2.252 RESID 44 (T): C 171.100 171.100 172.068 -0.968 RESID 44 (T): CA 60.000 60.000 59.188 0.812 RESID 44 (T): CB 69.700 69.700 71.010 -1.310 RESID 44 (T): H 8.710 8.710 8.098 0.612 RESID 45 (Y): N 125.400 125.400 128.559 -3.159 RESID 45 (Y): C 173.800 173.800 173.122 0.678 RESID 45 (Y): CA 55.400 55.400 55.979 -0.579 RESID 45 (Y): CB 40.700 40.700 41.842 -1.142 RESID 45 (Y): H 8.080 8.080 7.960 0.120 RESID 46 (T): N 117.200 117.200 123.117 -5.917 RESID 46 (T): C 171.600 171.600 171.970 -0.370 RESID 46 (T): CA 58.500 58.500 60.768 -2.268 RESID 46 (T): CB 71.100 71.100 71.347 -0.247 RESID 46 (T): H 8.500 8.500 7.744 0.756 RESID 47 (E): N 111.600 111.600 123.732 -12.132 RESID 47 (E): CA 54.100 54.100 54.079 0.021 RESID 47 (E): CB 32.100 32.100 34.101 -2.001 RESID 47 (E): H 8.130 8.130 8.697 -0.567 RESID 48 (K): CA 55.900 55.900 55.947 -0.047 RESID 49 (S): N 123.300 123.300 121.001 2.299 RESID 49 (S): C 174.100 174.100 174.171 -0.071 RESID 49 (S): CA 58.000 58.000 57.947 0.053 RESID 49 (S): CB 63.700 63.700 64.984 -1.284 RESID 49 (S): H 8.880 8.880 8.374 0.506 RESID 50 (R): N 123.700 123.700 124.053 -0.353 RESID 50 (R): C 176.100 176.100 176.231 -0.131 RESID 50 (R): CA 55.900 55.900 55.955 -0.055 RESID 50 (R): CB 30.600 30.600 31.327 -0.727 RESID 50 (R): H 8.530 8.530 8.482 0.048 RESID 51 (T): N 115.100 115.100 120.507 -5.407 RESID 51 (T): C 174.400 174.400 173.848 0.552 RESID 51 (T): CA 61.100 61.100 61.903 -0.803 RESID 51 (T): CB 69.200 69.200 70.111 -0.911 RESID 51 (T): H 8.200 8.200 8.571 -0.371 RESID 52 (A): N 126.300 126.300 127.020 -0.720 RESID 52 (A): C 178.100 178.100 177.092 1.008 RESID 52 (A): CA 52.000 52.000 51.917 0.083 RESID 52 (A): CB 18.800 18.800 19.547 -0.747 RESID 52 (A): H 8.400 8.400 8.238 0.162 RESID 53 (S): N 115.000 115.000 115.668 -0.668 RESID 53 (S): C 174.800 174.800 173.445 1.355 RESID 53 (S): CA 58.500 58.500 58.554 -0.054 RESID 53 (S): CB 62.500 62.500 63.166 -0.666 RESID 53 (S): H 8.260 8.260 8.046 0.214 RESID 54 (S): N 116.700 116.700 118.962 -2.262 RESID 54 (S): C 175.000 175.000 174.737 0.263 RESID 54 (S): CA 58.300 58.300 58.794 -0.494 RESID 54 (S): CB 62.700 62.700 63.239 -0.539 RESID 54 (S): H 8.020 8.020 8.580 -0.560 RESID 55 (G): N 110.700 110.700 110.875 -0.175 RESID 55 (G): C 173.700 173.700 173.659 0.041 RESID 55 (G): CA 44.700 44.700 44.956 -0.256 RESID 55 (G): H 8.180 8.180 8.771 -0.591 RESID 56 (D): N 120.500 120.500 122.440 -1.940 RESID 56 (D): C 175.500 175.500 175.323 0.177 RESID 56 (D): CA 53.700 53.700 53.727 -0.027 RESID 56 (D): CB 40.500 40.500 41.542 -1.042 RESID 56 (D): H 7.840 7.840 7.808 0.032 RESID 57 (Y): N 120.800 120.800 123.422 -2.622 RESID 57 (Y): C 175.500 175.500 173.884 1.616 RESID 57 (Y): CA 57.100 57.100 56.513 0.587 RESID 57 (Y): CB 37.900 37.900 40.618 -2.718 RESID 57 (Y): H 8.070 8.070 7.980 0.090 RESID 58 (N): N 121.200 121.200 118.221 2.979 RESID 58 (N): C 173.900 173.900 173.544 0.356 RESID 58 (N): CA 52.500 52.500 53.645 -1.145 RESID 58 (N): CB 39.100 39.100 40.013 -0.913 RESID 58 (N): H 8.190 8.190 8.549 -0.359 RESID 59 (K): N 120.700 120.700 122.932 -2.232 RESID 59 (K): C 171.600 171.600 175.160 -3.560 RESID 59 (K): CA 55.200 55.200 55.626 -0.426 RESID 59 (K): CB 33.800 33.800 34.254 -0.454 RESID 59 (K): H 8.110 8.110 8.548 -0.438 RESID 60 (N): N 122.100 122.100 122.422 -0.322 RESID 60 (N): C 175.200 175.200 173.966 1.234 RESID 60 (N): CA 51.800 51.800 51.842 -0.042 RESID 60 (N): CB 39.800 39.800 41.542 -1.742 RESID 60 (N): H 8.270 8.270 8.741 -0.471 RESID 61 (Q): N 119.800 119.800 121.139 -1.339 RESID 61 (Q): C 173.400 173.400 174.084 -0.684 RESID 61 (Q): CA 54.400 54.400 54.549 -0.149 RESID 61 (Q): CB 34.900 34.900 33.505 1.395 RESID 61 (Q): H 8.470 8.470 8.029 0.441 RESID 62 (Y): N 122.900 122.900 117.606 5.294 RESID 62 (Y): C 171.500 171.500 172.661 -1.161 RESID 62 (Y): CA 56.400 56.400 56.059 0.341 RESID 62 (Y): CB 39.800 39.800 41.174 -1.374 RESID 62 (Y): H 8.550 8.550 8.029 0.521 RESID 63 (Y): N 123.100 123.100 117.204 5.896 RESID 63 (Y): C 174.000 174.000 173.724 0.276 RESID 63 (Y): CA 54.300 54.300 54.927 -0.627 RESID 63 (Y): CB 41.400 41.400 41.464 -0.064 RESID 63 (Y): H 8.270 8.270 8.396 -0.126 RESID 64 (G): N 106.200 106.200 107.475 -1.275 RESID 64 (G): C 174.200 174.200 171.477 2.723 RESID 64 (G): CA 44.200 44.200 43.855 0.345 RESID 64 (G): H 8.580 8.580 8.357 0.223 RESID 65 (I): N 127.900 127.900 125.235 2.665 RESID 65 (I): C 174.400 174.400 174.075 0.325 RESID 65 (I): CA 59.700 59.700 59.167 0.533 RESID 65 (I): CB 39.300 39.300 41.155 -1.855 RESID 65 (I): H 8.940 8.940 8.336 0.604 RESID 66 (T): N 115.300 115.300 119.638 -4.338 RESID 66 (T): C 172.500 172.500 173.201 -0.701 RESID 66 (T): CA 58.400 58.400 59.855 -1.455 RESID 66 (T): CB 72.900 72.900 72.062 0.838 RESID 66 (T): H 8.750 8.750 8.148 0.602 RESID 67 (A): N 119.100 119.100 122.108 -3.008 RESID 67 (A): C 176.500 176.500 175.372 1.128 RESID 67 (A): CA 51.400 51.400 50.922 0.478 RESID 67 (A): CB 22.100 22.100 22.869 -0.768 RESID 67 (A): H 9.240 9.240 8.553 0.687 RESID 68 (G): N 104.300 104.300 107.198 -2.898 RESID 68 (G): CA 45.600 45.600 43.792 1.808 RESID 68 (G): H 8.830 8.830 8.139 0.691 RESID 69 (P): CA 61.000 61.000 62.151 -1.151 RESID 69 (P): CB 32.600 32.600 33.050 -0.450 RESID 70 (A): N 120.000 120.000 120.797 -0.797 RESID 70 (A): C 175.200 175.200 175.131 0.069 RESID 70 (A): CA 49.300 49.300 51.408 -2.108 RESID 70 (A): CB 20.800 20.800 22.862 -2.062 RESID 70 (A): H 7.760 7.760 8.127 -0.367 RESID 71 (Y): N 125.400 125.400 122.394 3.006 RESID 71 (Y): C 173.900 173.900 174.321 -0.421 RESID 71 (Y): CA 55.700 55.700 57.392 -1.692 RESID 71 (Y): CB 41.500 41.500 42.620 -1.120 RESID 71 (Y): H 9.640 9.640 8.752 0.888 RESID 72 (R): N 131.000 131.000 129.587 1.413 RESID 72 (R): C 173.900 173.900 174.483 -0.583 RESID 72 (R): CA 55.700 55.700 55.285 0.415 RESID 72 (R): CB 29.300 29.300 30.876 -1.576 RESID 72 (R): H 8.780 8.780 8.208 0.572 RESID 73 (I): N 129.200 129.200 125.976 3.224 RESID 73 (I): C 176.200 176.200 174.064 2.136 RESID 73 (I): CA 62.500 62.500 60.762 1.738 RESID 73 (I): H 8.380 8.380 8.651 -0.271 RESID 74 (N): N 114.600 114.600 124.448 -9.848 RESID 74 (N): C 174.600 174.600 174.113 0.487 RESID 74 (N): CA 51.600 51.600 54.056 -2.455 RESID 74 (N): CB 36.700 36.700 38.454 -1.754 RESID 74 (N): H 7.870 7.870 8.816 -0.946 RESID 75 (D): N 113.700 113.700 121.266 -7.566 RESID 75 (D): C 175.500 175.500 175.767 -0.267 RESID 75 (D): CA 56.400 56.400 55.106 1.294 RESID 75 (D): CB 39.500 39.500 39.296 0.204 RESID 75 (D): H 8.270 8.270 8.861 -0.591 RESID 76 (W): N 113.500 113.500 113.377 0.123 RESID 76 (W): C 176.100 176.100 175.399 0.701 RESID 76 (W): CA 55.500 55.500 57.850 -2.350 RESID 76 (W): H 7.960 7.960 7.598 0.362 RESID 77 (A): N 124.400 124.400 120.172 4.228 RESID 77 (A): C 175.300 175.300 176.148 -0.848 RESID 77 (A): CA 51.600 51.600 51.329 0.271 RESID 77 (A): CB 21.200 21.200 21.349 -0.149 RESID 77 (A): H 7.670 7.670 7.484 0.186 RESID 78 (S): N 113.500 113.500 116.873 -3.373 RESID 78 (S): C 176.100 176.100 173.482 2.618 RESID 78 (S): CA 57.000 57.000 56.999 0.001 RESID 78 (S): CB 64.900 64.900 65.947 -1.047 RESID 78 (S): H 8.010 8.010 8.263 -0.253 RESID 79 (I): N 120.000 120.000 121.323 -1.323 RESID 79 (I): C 172.300 172.300 174.576 -2.276 RESID 79 (I): CA 58.000 58.000 59.957 -1.957 RESID 79 (I): CB 41.900 41.900 41.647 0.253 RESID 79 (I): H 8.950 8.950 8.443 0.507 RESID 80 (Y): N 119.800 119.800 120.836 -1.036 RESID 80 (Y): C 172.900 172.900 173.734 -0.834 RESID 80 (Y): CA 55.500 55.500 55.670 -0.170 RESID 80 (Y): CB 40.900 40.900 41.672 -0.772 RESID 80 (Y): H 8.220 8.220 8.603 -0.383 RESID 81 (G): N 105.500 105.500 106.968 -1.468 RESID 81 (G): C 170.700 170.700 172.490 -1.790 RESID 81 (G): CA 43.800 43.800 44.170 -0.370 RESID 81 (G): H 7.970 7.970 8.324 -0.354 RESID 82 (V): N 110.800 110.800 117.671 -6.871 RESID 82 (V): C 174.200 174.200 173.795 0.405 RESID 82 (V): CA 57.900 57.900 59.244 -1.344 RESID 82 (V): CB 35.100 35.100 35.556 -0.457 RESID 82 (V): H 8.430 8.430 8.858 -0.428 RESID 83 (V): N 112.800 112.800 120.960 -8.160 RESID 83 (V): C 174.500 174.500 175.259 -0.759 RESID 83 (V): CA 58.700 58.700 60.563 -1.863 RESID 83 (V): H 8.820 8.820 8.286 0.534 RESID 84 (G): N 108.200 108.200 110.047 -1.847 RESID 84 (G): C 171.200 171.200 171.813 -0.613 RESID 84 (G): CA 46.400 46.400 45.356 1.044 RESID 84 (G): H 8.450 8.450 8.512 -0.062 RESID 85 (V): N 121.700 121.700 118.795 2.905 RESID 85 (V): C 172.400 172.400 174.357 -1.957 RESID 85 (V): CA 59.100 59.100 59.874 -0.774 RESID 85 (V): CB 35.600 35.600 35.422 0.178 RESID 85 (V): H 8.730 8.730 8.105 0.625 RESID 86 (G): N 113.200 113.200 111.985 1.215 RESID 86 (G): C 171.900 171.900 171.913 -0.013 RESID 86 (G): CA 43.000 43.000 43.373 -0.373 RESID 86 (G): H 8.850 8.850 8.023 0.827 RESID 87 (Y): N 122.800 122.800 122.143 0.657 RESID 87 (Y): C 173.600 173.600 174.996 -1.396 RESID 87 (Y): CA 55.400 55.400 55.733 -0.333 RESID 87 (Y): CB 42.300 42.300 41.596 0.704 RESID 87 (Y): H 9.040 9.040 8.251 0.789 RESID 88 (G): N 111.800 111.800 109.101 2.699 RESID 88 (G): C 174.100 174.100 171.650 2.450 RESID 88 (G): CA 44.100 44.100 44.171 -0.071 RESID 88 (G): H 7.890 7.890 8.997 -1.107 RESID 89 (K): N 106.400 106.400 119.922 -13.522 RESID 89 (K): CA 54.300 54.300 55.057 -0.757 RESID 89 (K): H 8.610 8.610 8.387 0.223 RESID 90 (F): CA 54.900 54.900 56.486 -1.586 RESID 91 (Q): N 121.600 121.600 123.274 -1.674 RESID 91 (Q): C 175.900 175.900 175.691 0.209 RESID 91 (Q): CA 55.000 55.000 54.744 0.256 RESID 91 (Q): CB 29.500 29.500 29.722 -0.222 RESID 91 (Q): H 8.270 8.270 8.733 -0.463 RESID 92 (T): N 116.500 116.500 116.419 0.081 RESID 92 (T): C 174.400 174.400 174.560 -0.160 RESID 92 (T): CA 60.600 60.600 60.982 -0.382 RESID 92 (T): CB 69.100 69.100 70.240 -1.140 RESID 92 (T): H 8.400 8.400 8.276 0.124 RESID 93 (T): N 115.600 115.600 117.559 -1.959 RESID 93 (T): C 174.400 174.400 173.932 0.468 RESID 93 (T): CA 61.300 61.300 62.590 -1.290 RESID 93 (T): CB 68.700 68.700 69.087 -0.387 RESID 93 (T): H 8.040 8.040 8.371 -0.331 RESID 94 (E): N 122.800 122.800 123.858 -1.058 RESID 94 (E): C 175.500 175.500 174.749 0.751 RESID 94 (E): CA 56.500 56.500 56.337 0.164 RESID 94 (E): CB 29.100 29.100 30.653 -1.553 RESID 94 (E): H 8.290 8.290 8.496 -0.206 RESID 95 (Y): N 119.700 119.700 122.990 -3.290 RESID 95 (Y): CA 55.100 55.100 55.987 -0.887 RESID 95 (Y): CB 37.600 37.600 38.529 -0.929 RESID 95 (Y): H 7.850 7.850 8.317 -0.467 RESID 96 (P): CA 63.400 63.400 62.761 0.639 RESID 96 (P): CB 30.900 30.900 32.300 -1.399 RESID 97 (T): N 112.000 112.000 118.578 -6.578 RESID 97 (T): C 174.100 174.100 173.451 0.649 RESID 97 (T): CA 61.600 61.600 62.390 -0.790 RESID 97 (T): CB 68.800 68.800 69.987 -1.187 RESID 97 (T): H 7.880 7.880 8.495 -0.615 RESID 98 (Y): N 121.600 121.600 125.169 -3.569 RESID 98 (Y): C 175.000 175.000 173.992 1.008 RESID 98 (Y): CA 57.200 57.200 57.443 -0.243 RESID 98 (Y): CB 37.800 37.800 40.874 -3.074 RESID 98 (Y): H 7.940 7.940 8.435 -0.495 RESID 99 (K): N 122.800 122.800 123.680 -0.880 RESID 99 (K): C 175.800 175.800 174.980 0.820 RESID 99 (K): CA 55.600 55.600 55.401 0.199 RESID 99 (K): CB 32.100 32.100 32.552 -0.452 RESID 99 (K): H 7.990 7.990 7.787 0.203 RESID 101 (D): N 122.400 122.400 125.372 -2.972 RESID 101 (D): C 175.900 175.900 176.333 -0.433 RESID 101 (D): CA 53.700 53.700 55.204 -1.504 RESID 101 (D): CB 40.700 40.700 41.382 -0.682 RESID 101 (D): H 8.360 8.360 8.601 -0.241 RESID 102 (T): N 115.300 115.300 116.598 -1.298 RESID 102 (T): C 173.600 173.600 173.527 0.073 RESID 102 (T): CA 61.300 61.300 61.180 0.120 RESID 102 (T): CB 69.200 69.200 70.787 -1.587 RESID 102 (T): H 8.270 8.270 8.081 0.189 RESID 104 (D): N 121.400 121.400 120.269 1.131 RESID 104 (D): C 172.900 172.900 174.639 -1.739 RESID 104 (D): CA 53.400 53.400 54.028 -0.627 RESID 104 (D): CB 43.000 43.000 42.141 0.859 RESID 104 (D): H 8.140 8.140 8.255 -0.115 RESID 105 (Y): N 116.000 116.000 117.818 -1.818 RESID 105 (Y): C 176.100 176.100 174.260 1.840 RESID 105 (Y): CA 55.800 55.800 55.168 0.632 RESID 105 (Y): CB 41.200 41.200 41.667 -0.467 RESID 105 (Y): H 8.360 8.360 8.009 0.351 RESID 106 (G): N 107.800 107.800 107.774 0.026 RESID 106 (G): C 172.100 172.100 171.571 0.529 RESID 106 (G): CA 44.200 44.200 44.025 0.175 RESID 106 (G): H 9.030 9.030 8.062 0.968 RESID 107 (F): N 120.500 120.500 118.096 2.404 RESID 107 (F): C 175.300 175.300 174.907 0.393 RESID 107 (F): CA 57.300 57.300 56.447 0.853 RESID 107 (F): CB 40.000 40.000 42.624 -2.624 RESID 107 (F): H 8.720 8.720 8.060 0.660 RESID 108 (S): N 121.500 121.500 116.368 5.132 RESID 108 (S): C 171.500 171.500 172.980 -1.480 RESID 108 (S): CA 55.900 55.900 57.461 -1.561 RESID 108 (S): CB 65.500 65.500 66.434 -0.934 RESID 108 (S): H 7.880 7.880 8.616 -0.736 RESID 109 (Y): N 117.900 117.900 118.913 -1.013 RESID 109 (Y): C 173.100 173.100 173.504 -0.404 RESID 109 (Y): CA 55.100 55.100 56.130 -1.030 RESID 109 (Y): CB 39.500 39.500 41.548 -2.048 RESID 109 (Y): H 8.510 8.510 8.510 0.000 RESID 110 (G): N 105.900 105.900 105.896 0.004 RESID 110 (G): C 171.400 171.400 171.440 -0.040 RESID 110 (G): CA 45.800 45.800 45.879 -0.079 RESID 110 (G): H 8.810 8.810 8.415 0.395 RESID 111 (A): N 118.900 118.900 120.396 -1.496 RESID 111 (A): C 174.400 174.400 174.909 -0.509 RESID 111 (A): CA 50.700 50.700 50.367 0.333 RESID 111 (A): CB 21.800 21.800 22.763 -0.963 RESID 111 (A): H 8.140 8.140 7.824 0.316 RESID 112 (G): N 105.500 105.500 105.558 -0.058 RESID 112 (G): C 169.600 169.600 171.271 -1.671 RESID 112 (G): CA 44.900 44.900 44.424 0.476 RESID 112 (G): H 7.640 7.640 7.696 -0.056 RESID 113 (L): N 115.900 115.900 119.337 -3.437 RESID 113 (L): C 174.800 174.800 175.359 -0.559 RESID 113 (L): CA 52.300 52.300 54.049 -1.749 RESID 113 (L): CB 46.200 46.200 46.372 -0.172 RESID 113 (L): H 8.830 8.830 8.551 0.279 RESID 114 (Q): N 115.500 115.500 118.649 -3.149 RESID 114 (Q): C 176.500 176.500 175.471 1.029 RESID 114 (Q): CA 53.400 53.400 54.392 -0.992 RESID 114 (Q): CB 32.900 32.900 31.772 1.128 RESID 114 (Q): H 7.780 7.780 8.167 -0.387 RESID 115 (F): N 126.100 126.100 121.120 4.980 RESID 115 (F): C 175.300 175.300 175.167 0.133 RESID 115 (F): CA 54.800 54.800 57.293 -2.493 RESID 115 (F): CB 42.800 42.800 42.961 -0.161 RESID 115 (F): H 9.630 9.630 8.746 0.884 RESID 116 (N): N 119.800 119.800 117.388 2.412 RESID 116 (N): CA 50.900 50.900 53.155 -2.255 RESID 116 (N): CB 40.400 40.400 37.494 2.906 RESID 116 (N): H 9.430 9.430 9.142 0.288 RESID 117 (P): CA 63.700 63.700 64.817 -1.117 RESID 118 (M): N 110.600 110.600 119.104 -8.504 RESID 118 (M): C 170.200 170.200 176.108 -5.908 RESID 118 (M): CA 53.800 53.800 57.408 -3.608 RESID 118 (M): CB 35.600 35.600 32.388 3.212 RESID 118 (M): H 7.240 7.240 8.097 -0.857 RESID 119 (E): N 120.000 120.000 117.189 2.811 RESID 119 (E): C 176.500 176.500 175.422 1.078 RESID 119 (E): CA 58.900 58.900 56.530 2.370 RESID 119 (E): CB 28.200 28.200 30.375 -2.175 RESID 119 (E): H 8.950 8.950 8.111 0.839 RESID 120 (N): N 112.000 112.000 116.391 -4.391 RESID 120 (N): C 174.500 174.500 174.189 0.311 RESID 120 (N): CA 53.000 53.000 53.474 -0.474 RESID 120 (N): CB 38.300 38.300 38.039 0.261 RESID 120 (N): H 8.300 8.300 8.624 -0.324 RESID 121 (V): N 118.000 118.000 112.309 5.691 RESID 121 (V): C 174.400 174.400 174.221 0.179 RESID 121 (V): CA 60.300 60.300 59.979 0.321 RESID 121 (V): CB 34.900 34.900 36.328 -1.428 RESID 121 (V): H 7.540 7.540 7.134 0.406 RESID 122 (A): N 126.100 126.100 124.556 1.544 RESID 122 (A): C 174.900 174.900 175.435 -0.535 RESID 122 (A): CA 49.300 49.300 50.390 -1.090 RESID 122 (A): CB 22.800 22.800 22.854 -0.054 RESID 122 (A): H 8.130 8.130 8.363 -0.233 RESID 123 (L): N 119.800 119.800 121.291 -1.491 RESID 123 (L): C 174.300 174.300 175.755 -1.455 RESID 123 (L): CA 53.200 53.200 53.161 0.039 RESID 123 (L): CB 43.900 43.900 45.200 -1.300 RESID 123 (L): H 8.890 8.890 8.307 0.583 RESID 124 (D): N 126.600 126.600 120.035 6.565 RESID 124 (D): C 171.900 171.900 174.866 -2.966 RESID 124 (D): CA 53.500 53.500 51.865 1.635 RESID 124 (D): CB 47.000 47.000 43.193 3.807 RESID 124 (D): H 8.480 8.480 8.304 0.176 RESID 125 (F): N 123.000 123.000 121.569 1.431 RESID 125 (F): C 173.800 173.800 174.734 -0.934 RESID 125 (F): CA 55.300 55.300 56.727 -1.427 RESID 125 (F): CB 42.300 42.300 42.553 -0.254 RESID 125 (F): H 8.590 8.590 8.431 0.159 RESID 126 (S): N 118.700 118.700 116.681 2.019 RESID 126 (S): C 171.300 171.300 172.732 -1.432 RESID 126 (S): CA 57.800 57.800 56.939 0.861 RESID 126 (S): CB 66.600 66.600 66.540 0.060 RESID 126 (S): H 9.280 9.280 8.466 0.814 RESID 127 (Y): N 117.900 117.900 119.898 -1.998 RESID 127 (Y): C 174.100 174.100 175.144 -1.044 RESID 127 (Y): CA 54.800 54.800 57.269 -2.469 RESID 127 (Y): CB 42.200 42.200 40.212 1.988 RESID 127 (Y): H 8.390 8.390 8.425 -0.035 RESID 128 (E): N 129.900 129.900 121.837 8.063 RESID 128 (E): C 172.200 172.200 175.188 -2.988 RESID 128 (E): CA 53.700 53.700 54.166 -0.466 RESID 128 (E): CB 33.400 33.400 33.075 0.325 RESID 128 (E): H 8.430 8.430 8.213 0.217 RESID 129 (Q): N 127.300 127.300 122.759 4.541 RESID 129 (Q): C 173.600 173.600 174.418 -0.818 RESID 129 (Q): CA 53.000 53.000 54.288 -1.288 RESID 129 (Q): CB 31.000 31.000 33.046 -2.046 RESID 129 (Q): H 9.160 9.160 8.263 0.897 RESID 130 (S): N 118.300 118.300 116.458 1.842 RESID 130 (S): C 173.700 173.700 172.306 1.394 RESID 130 (S): CA 56.100 56.100 56.874 -0.774 RESID 130 (S): CB 65.800 65.800 65.545 0.255 RESID 130 (S): H 8.410 8.410 8.495 -0.085 RESID 131 (R): N 126.500 126.500 127.603 -1.103 RESID 131 (R): C 174.600 174.600 174.341 0.259 RESID 131 (R): CA 54.900 54.900 54.694 0.206 RESID 131 (R): CB 30.600 30.600 32.441 -1.841 RESID 131 (R): H 7.610 7.610 8.461 -0.851 RESID 132 (I): N 129.200 129.200 127.172 2.028 RESID 132 (I): C 175.200 175.200 175.022 0.178 RESID 132 (I): CA 58.600 58.600 59.966 -1.366 RESID 132 (I): CB 38.300 38.300 39.312 -1.012 RESID 132 (I): H 8.680 8.680 8.277 0.403 RESID 133 (R): N 126.800 126.800 129.430 -2.630 RESID 133 (R): CA 57.700 57.700 57.624 0.076 RESID 133 (R): CB 27.200 27.200 29.556 -2.356 RESID 133 (R): H 9.310 9.310 8.746 0.564 RESID 135 (V): N 124.000 124.000 121.269 2.731 RESID 135 (V): C 174.500 174.500 174.298 0.202 RESID 135 (V): CA 61.400 61.400 62.186 -0.786 RESID 135 (V): CB 32.200 32.200 33.264 -1.064 RESID 135 (V): H 8.130 8.130 7.234 0.896 RESID 136 (D): N 127.200 127.200 127.204 -0.004 RESID 136 (D): C 175.000 175.000 175.088 -0.088 RESID 136 (D): CA 53.700 53.700 53.091 0.609 RESID 136 (D): CB 40.800 40.800 43.199 -2.399 RESID 136 (D): H 8.070 8.070 8.135 -0.065 RESID 137 (V): N 124.400 124.400 126.720 -2.320 RESID 137 (V): C 174.800 174.800 174.709 0.091 RESID 137 (V): CA 60.200 60.200 60.370 -0.170 RESID 137 (V): CB 32.400 32.400 34.020 -1.620 RESID 137 (V): H 8.680 8.680 8.194 0.486 RESID 138 (G): N 117.600 117.600 114.737 2.863 RESID 138 (G): C 172.700 172.700 171.810 0.890 RESID 138 (G): CA 44.300 44.300 43.794 0.506 RESID 138 (G): H 8.270 8.270 8.497 -0.227 RESID 139 (T): N 123.800 123.800 119.764 4.036 RESID 139 (T): C 172.000 172.000 172.893 -0.893 RESID 139 (T): CA 60.600 60.600 59.920 0.679 RESID 139 (T): CB 69.600 69.600 71.269 -1.669 RESID 139 (T): H 8.680 8.680 7.974 0.706 RESID 140 (W): N 126.300 126.300 127.146 -0.846 RESID 140 (W): C 175.300 175.300 174.819 0.481 RESID 140 (W): CA 55.700 55.700 56.271 -0.571 RESID 140 (W): CB 32.200 32.200 32.062 0.138 RESID 140 (W): H 8.370 8.370 8.053 0.318 RESID 141 (I): N 122.700 122.700 122.669 0.031 RESID 141 (I): C 174.700 174.700 173.180 1.520 RESID 141 (I): CA 60.000 60.000 59.124 0.876 RESID 141 (I): CB 40.300 40.300 41.744 -1.444 RESID 141 (I): H 8.870 8.870 7.920 0.950 RESID 142 (A): N 127.300 127.300 128.940 -1.640 RESID 142 (A): C 175.600 175.600 175.335 0.265 RESID 142 (A): CA 50.300 50.300 49.921 0.379 RESID 142 (A): CB 21.700 21.700 22.774 -1.074 RESID 142 (A): H 8.160 8.160 7.806 0.354 RESID 143 (G): N 108.500 108.500 107.873 0.627 RESID 143 (G): C 172.000 172.000 171.464 0.536 RESID 143 (G): CA 44.900 44.900 44.673 0.227 RESID 143 (G): H 9.470 9.470 7.961 1.509 RESID 144 (V): N 113.500 113.500 119.226 -5.726 RESID 144 (V): C 173.700 173.700 173.812 -0.112 RESID 144 (V): CA 57.900 57.900 58.627 -0.727 RESID 144 (V): CB 35.300 35.300 36.091 -0.791 RESID 144 (V): H 8.630 8.630 8.384 0.246 RESID 145 (G): N 107.400 107.400 112.971 -5.571 RESID 145 (G): C 171.300 171.300 171.449 -0.149 RESID 145 (G): CA 46.000 46.000 44.261 1.739 RESID 145 (G): H 8.400 8.400 8.464 -0.064 RESID 146 (Y): N 119.200 119.200 121.367 -2.167 RESID 146 (Y): C 172.400 172.400 174.284 -1.884 RESID 146 (Y): CA 55.000 55.000 56.702 -1.702 RESID 146 (Y): CB 42.900 42.900 42.859 0.041 RESID 146 (Y): H 8.040 8.040 8.596 -0.556 RESID 147 (R): N 125.800 125.800 125.238 0.562 RESID 147 (R): C 174.200 174.200 175.158 -0.958 RESID 147 (R): CA 53.100 53.100 54.457 -1.357 RESID 147 (R): CB 32.400 32.400 30.957 1.443 RESID 147 (R): H 7.720 7.720 8.107 -0.387 N HA C CA CB H RESID 3 (S): 1.337 ----- 2.525 -0.320 -0.057 0.335 RESID 4 (T): -5.540 ----- 1.575 -0.674 -0.976 0.667 RESID 5 (V): 2.073 ----- -0.599 -1.883 -0.150 0.274 RESID 6 (T): -2.062 ----- -1.145 -1.267 -1.998 0.587 RESID 7 (G): -1.474 ----- 0.173 -0.653 ----- 0.257 RESID 8 (G): -1.776 ----- 0.889 0.430 ----- 0.757 RESID 9 (Y): 3.697 ----- -0.620 1.736 -0.811 0.207 RESID 10 (A): 3.166 ----- -1.294 -2.547 -0.656 -1.668 RESID 11 (Q): -1.448 ----- -0.043 -0.615 -0.232 -0.108 RESID 12 (S): 5.440 ----- -0.415 -0.377 -2.277 0.447 RESID 13 (D): 0.150 ----- 0.496 -0.249 -1.552 0.546 RESID 14 (A): -0.898 ----- -0.969 -0.771 -0.491 -0.089 RESID 15 (Q): -3.776 ----- 0.061 0.584 -1.393 -0.048 RESID 16 (G): 0.598 ----- 0.310 -0.111 ----- -0.209 RESID 17 (Q): 1.113 ----- 1.680 0.182 -2.683 0.612 RESID 18 (M): -0.637 ----- -0.573 0.097 -1.898 -0.157 RESID 19 (N): -2.169 ----- 0.465 -1.530 0.505 -0.721 RESID 20 (K): -0.863 ----- 0.528 -0.523 -2.263 -0.122 RESID 21 (M): 2.230 ----- -0.236 0.131 -2.891 0.250 RESID 22 (G): 3.721 ----- 2.712 -0.733 ----- -0.020 RESID 23 (G): 1.106 ----- 0.504 1.381 ----- -0.099 RESID 24 (F): 5.998 ----- -3.731 -0.343 0.849 1.317 RESID 25 (N): -0.430 ----- -2.040 -1.580 -0.667 -0.217 RESID 26 (L): 3.463 ----- -0.395 -0.973 1.143 0.936 RESID 27 (K): -2.511 ----- -0.965 0.495 -0.279 0.506 RESID 28 (Y): -3.951 ----- -1.582 -0.896 -1.127 -0.188 RESID 29 (R): 3.549 ----- -1.573 -1.340 -0.375 0.883 RESID 30 (Y): 1.655 ----- 0.960 -0.481 -0.429 0.581 RESID 31 (E): 3.187 ----- -0.417 0.092 -2.285 0.145 RESID 32 (E): -1.348 ----- 0.362 -1.573 -1.103 0.425 RESID 33 (D): -0.557 ----- -0.095 -0.887 -1.306 -0.067 RESID 34 (N): -2.465 ----- -0.727 -0.668 -1.788 0.045 RESID 35 (S): -2.722 ----- ----- -2.528 -0.047 -0.634 RESID 36 (P): ----- ----- ----- -0.116 -0.826 ----- RESID 37 (L): 0.373 ----- -0.661 -0.403 -1.908 -0.159 RESID 38 (G): 4.953 ----- 0.189 -0.282 ----- 0.559 RESID 39 (V): -10.254 ----- -2.149 -0.939 0.965 -0.272 RESID 40 (I): -3.906 ----- -2.925 -1.423 2.724 0.619 RESID 41 (G): -2.195 ----- -0.423 -1.223 ----- 0.443 RESID 42 (S): -3.810 ----- -0.829 -0.628 -3.550 0.952 RESID 43 (F): 1.308 ----- -1.295 -0.781 0.006 0.549 RESID 44 (T): 2.252 ----- -0.968 0.812 -1.310 0.612 RESID 45 (Y): -3.159 ----- 0.678 -0.579 -1.142 0.120 RESID 46 (T): -5.917 ----- -0.370 -2.268 -0.247 0.756 RESID 47 (E): -12.132 ----- ----- 0.021 -2.001 -0.567 RESID 48 (K): ----- ----- ----- -0.047 ----- ----- RESID 49 (S): 2.299 ----- -0.071 0.053 -1.284 0.506 RESID 50 (R): -0.353 ----- -0.131 -0.055 -0.727 0.048 RESID 51 (T): -5.407 ----- 0.552 -0.803 -0.911 -0.371 RESID 52 (A): -0.720 ----- 1.008 0.083 -0.747 0.162 RESID 53 (S): -0.668 ----- 1.355 -0.054 -0.666 0.214 RESID 54 (S): -2.262 ----- 0.263 -0.494 -0.539 -0.560 RESID 55 (G): -0.175 ----- 0.041 -0.256 ----- -0.591 RESID 56 (D): -1.940 ----- 0.177 -0.027 -1.042 0.032 RESID 57 (Y): -2.622 ----- 1.616 0.587 -2.718 0.090 RESID 58 (N): 2.979 ----- 0.356 -1.145 -0.913 -0.359 RESID 59 (K): -2.232 ----- -3.560 -0.426 -0.454 -0.438 RESID 60 (N): -0.322 ----- 1.234 -0.042 -1.742 -0.471 RESID 61 (Q): -1.339 ----- -0.684 -0.149 1.395 0.441 RESID 62 (Y): 5.294 ----- -1.161 0.341 -1.374 0.521 RESID 63 (Y): 5.896 ----- 0.276 -0.627 -0.064 -0.126 RESID 64 (G): -1.275 ----- 2.723 0.345 ----- 0.223 RESID 65 (I): 2.665 ----- 0.325 0.533 -1.855 0.604 RESID 66 (T): -4.338 ----- -0.701 -1.455 0.838 0.602 RESID 67 (A): -3.008 ----- 1.128 0.478 -0.768 0.687 RESID 68 (G): -2.898 ----- ----- 1.808 ----- 0.691 RESID 69 (P): ----- ----- ----- -1.151 -0.450 ----- RESID 70 (A): -0.797 ----- 0.069 -2.108 -2.062 -0.367 RESID 71 (Y): 3.006 ----- -0.421 -1.692 -1.120 0.888 RESID 72 (R): 1.413 ----- -0.583 0.415 -1.576 0.572 RESID 73 (I): 3.224 ----- 2.136 1.738 ----- -0.271 RESID 74 (N): -9.848 ----- 0.487 -2.455 -1.754 -0.946 RESID 75 (D): -7.566 ----- -0.267 1.294 0.204 -0.591 RESID 76 (W): 0.123 ----- 0.701 -2.350 ----- 0.362 RESID 77 (A): 4.228 ----- -0.848 0.271 -0.149 0.186 RESID 78 (S): -3.373 ----- 2.618 0.001 -1.047 -0.253 RESID 79 (I): -1.323 ----- -2.276 -1.957 0.253 0.507 RESID 80 (Y): -1.036 ----- -0.834 -0.170 -0.772 -0.383 RESID 81 (G): -1.468 ----- -1.790 -0.370 ----- -0.354 RESID 82 (V): -6.871 ----- 0.405 -1.344 -0.457 -0.428 RESID 83 (V): -8.160 ----- -0.759 -1.863 ----- 0.534 RESID 84 (G): -1.847 ----- -0.613 1.044 ----- -0.062 RESID 85 (V): 2.905 ----- -1.957 -0.774 0.178 0.625 RESID 86 (G): 1.215 ----- -0.013 -0.373 ----- 0.827 RESID 87 (Y): 0.657 ----- -1.396 -0.333 0.704 0.789 RESID 88 (G): 2.699 ----- 2.450 -0.071 ----- -1.107 RESID 89 (K): -13.522 ----- ----- -0.757 ----- 0.223 RESID 90 (F): ----- ----- ----- -1.586 ----- ----- RESID 91 (Q): -1.674 ----- 0.209 0.256 -0.222 -0.463 RESID 92 (T): 0.081 ----- -0.160 -0.382 -1.140 0.124 RESID 93 (T): -1.959 ----- 0.468 -1.290 -0.387 -0.331 RESID 94 (E): -1.058 ----- 0.751 0.164 -1.553 -0.206 RESID 95 (Y): -3.290 ----- ----- -0.887 -0.929 -0.467 RESID 96 (P): ----- ----- ----- 0.639 -1.399 ----- RESID 97 (T): -6.578 ----- 0.649 -0.790 -1.187 -0.615 RESID 98 (Y): -3.569 ----- 1.008 -0.243 -3.074 -0.495 RESID 99 (K): -0.880 ----- 0.820 0.199 -0.452 0.203 RESID 101 (D): -2.972 ----- -0.433 -1.504 -0.682 -0.241 RESID 102 (T): -1.298 ----- 0.073 0.120 -1.587 0.189 RESID 104 (D): 1.131 ----- -1.739 -0.627 0.859 -0.115 RESID 105 (Y): -1.818 ----- 1.840 0.632 -0.467 0.351 RESID 106 (G): 0.026 ----- 0.529 0.175 ----- 0.968 RESID 107 (F): 2.404 ----- 0.393 0.853 -2.624 0.660 RESID 108 (S): 5.132 ----- -1.480 -1.561 -0.934 -0.736 RESID 109 (Y): -1.013 ----- -0.404 -1.030 -2.048 0.000 RESID 110 (G): 0.004 ----- -0.040 -0.079 ----- 0.395 RESID 111 (A): -1.496 ----- -0.509 0.333 -0.963 0.316 RESID 112 (G): -0.058 ----- -1.671 0.476 ----- -0.056 RESID 113 (L): -3.437 ----- -0.559 -1.749 -0.172 0.279 RESID 114 (Q): -3.149 ----- 1.029 -0.992 1.128 -0.387 RESID 115 (F): 4.980 ----- 0.133 -2.493 -0.161 0.884 RESID 116 (N): 2.412 ----- ----- -2.255 2.906 0.288 RESID 117 (P): ----- ----- ----- -1.117 ----- ----- RESID 118 (M): -8.504 ----- -5.908 -3.608 3.212 -0.857 RESID 119 (E): 2.811 ----- 1.078 2.370 -2.175 0.839 RESID 120 (N): -4.391 ----- 0.311 -0.474 0.261 -0.324 RESID 121 (V): 5.691 ----- 0.179 0.321 -1.428 0.406 RESID 122 (A): 1.544 ----- -0.535 -1.090 -0.054 -0.233 RESID 123 (L): -1.491 ----- -1.455 0.039 -1.300 0.583 RESID 124 (D): 6.565 ----- -2.966 1.635 3.807 0.176 RESID 125 (F): 1.431 ----- -0.934 -1.427 -0.254 0.159 RESID 126 (S): 2.019 ----- -1.432 0.861 0.060 0.814 RESID 127 (Y): -1.998 ----- -1.044 -2.469 1.988 -0.035 RESID 128 (E): 8.063 ----- -2.988 -0.466 0.325 0.217 RESID 129 (Q): 4.541 ----- -0.818 -1.288 -2.046 0.897 RESID 130 (S): 1.842 ----- 1.394 -0.774 0.255 -0.085 RESID 131 (R): -1.103 ----- 0.259 0.206 -1.841 -0.851 RESID 132 (I): 2.028 ----- 0.178 -1.366 -1.012 0.403 RESID 133 (R): -2.630 ----- ----- 0.076 -2.356 0.564 RESID 135 (V): 2.731 ----- 0.202 -0.786 -1.064 0.896 RESID 136 (D): -0.004 ----- -0.088 0.609 -2.399 -0.065 RESID 137 (V): -2.320 ----- 0.091 -0.170 -1.620 0.486 RESID 138 (G): 2.863 ----- 0.890 0.506 ----- -0.227 RESID 139 (T): 4.036 ----- -0.893 0.679 -1.669 0.706 RESID 140 (W): -0.846 ----- 0.481 -0.571 0.138 0.318 RESID 141 (I): 0.031 ----- 1.520 0.876 -1.444 0.950 RESID 142 (A): -1.640 ----- 0.265 0.379 -1.074 0.354 RESID 143 (G): 0.627 ----- 0.536 0.227 ----- 1.509 RESID 144 (V): -5.726 ----- -0.112 -0.727 -0.791 0.246 RESID 145 (G): -5.571 ----- -0.149 1.739 ----- -0.064 RESID 146 (Y): -2.167 ----- -1.884 -1.702 0.041 -0.556 RESID 147 (R): 0.562 ----- -0.958 -1.357 1.443 -0.387 DATA CS_STAT_INFO N RMS: 3.744 ppm Count: 137 Average Difference: 0.620 +/- 3.706 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.318 ppm Count: 130 Average Difference: 0.189 +/- 1.309 ppm DATA CS_STAT_INFO CA RMS: 1.120 ppm Count: 143 Average Difference: 0.455 +/- 1.027 ppm DATA CS_STAT_INFO CB RMS: 1.444 ppm Count: 116 Average Difference: 0.706 +/- 1.265 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 137 Average Difference: -0.141 +/- 0.524 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (T): N 112.900 112.900 113.614 -0.714 RESID 2 (T): C 173.400 173.400 173.792 -0.392 RESID 2 (T): CA 60.600 60.600 61.029 -0.429 RESID 2 (T): CB 71.600 71.600 71.404 0.196 RESID 2 (T): H 8.280 8.280 8.161 0.119 RESID 3 (S): N 120.900 120.900 118.087 2.813 RESID 3 (S): C 175.500 175.500 172.867 2.633 RESID 3 (S): CA 56.500 56.500 57.087 -0.587 RESID 3 (S): CB 65.000 65.000 66.418 -1.418 RESID 3 (S): H 8.860 8.860 8.566 0.294 RESID 4 (T): N 116.800 116.800 117.514 -0.714 RESID 4 (T): C 174.500 174.500 172.691 1.809 RESID 4 (T): CA 60.900 60.900 60.411 0.489 RESID 4 (T): CB 70.200 70.200 70.812 -0.612 RESID 4 (T): H 8.550 8.550 8.034 0.516 RESID 5 (V): N 128.800 128.800 127.943 0.857 RESID 5 (V): C 174.500 174.500 173.620 0.880 RESID 5 (V): CA 59.300 59.300 59.654 -0.354 RESID 5 (V): CB 33.500 33.500 34.663 -1.163 RESID 5 (V): H 8.590 8.590 8.356 0.234 RESID 6 (T): N 115.300 115.300 122.831 -7.531 RESID 6 (T): C 172.800 172.800 172.760 0.040 RESID 6 (T): CA 58.300 58.300 59.798 -1.498 RESID 6 (T): CB 70.500 70.500 70.919 -0.419 RESID 6 (T): H 8.700 8.700 8.252 0.448 RESID 7 (G): N 105.800 105.800 109.753 -3.953 RESID 7 (G): C 172.300 172.300 171.945 0.355 RESID 7 (G): CA 44.100 44.100 44.042 0.058 RESID 7 (G): H 8.610 8.610 8.290 0.320 RESID 8 (G): N 106.400 106.400 108.166 -1.766 RESID 8 (G): C 172.900 172.900 172.031 0.869 RESID 8 (G): CA 45.500 45.500 44.910 0.590 RESID 8 (G): H 9.000 9.000 8.311 0.689 RESID 9 (Y): N 121.000 121.000 117.376 3.624 RESID 9 (Y): C 172.500 172.500 173.250 -0.750 RESID 9 (Y): CA 56.800 56.800 54.980 1.820 RESID 9 (Y): CB 40.500 40.500 41.209 -0.709 RESID 9 (Y): H 8.190 8.190 8.053 0.137 RESID 10 (A): N 126.600 126.600 123.616 2.984 RESID 10 (A): C 174.200 174.200 175.565 -1.365 RESID 10 (A): CA 48.200 48.200 50.681 -2.481 RESID 10 (A): CB 22.200 22.200 22.982 -0.782 RESID 10 (A): H 6.970 6.970 8.866 -1.896 RESID 11 (Q): N 119.300 119.300 120.257 -0.957 RESID 11 (Q): C 175.300 175.300 175.178 0.122 RESID 11 (Q): CA 53.700 53.700 54.406 -0.705 RESID 11 (Q): CB 32.500 32.500 32.374 0.126 RESID 11 (Q): H 8.290 8.290 8.586 -0.296 RESID 12 (S): N 124.100 124.100 118.097 6.003 RESID 12 (S): C 172.500 172.500 173.266 -0.766 RESID 12 (S): CA 56.900 56.900 56.587 0.313 RESID 12 (S): CB 63.600 63.600 65.201 -1.601 RESID 12 (S): H 9.220 9.220 8.687 0.533 RESID 13 (D): N 123.900 123.900 128.177 -4.277 RESID 13 (D): C 174.600 174.600 173.896 0.704 RESID 13 (D): CA 52.500 52.500 52.675 -0.174 RESID 13 (D): CB 41.900 41.900 43.604 -1.704 RESID 13 (D): H 9.080 9.080 8.436 0.644 RESID 14 (A): N 127.700 127.700 128.740 -1.040 RESID 14 (A): C 176.000 176.000 176.327 -0.327 RESID 14 (A): CA 49.800 49.800 50.430 -0.630 RESID 14 (A): CB 19.400 19.400 19.959 -0.559 RESID 14 (A): H 8.550 8.550 8.470 0.080 RESID 15 (Q): N 122.400 122.400 124.256 -1.856 RESID 15 (Q): C 176.500 176.500 176.488 0.012 RESID 15 (Q): CA 56.800 56.800 55.687 1.113 RESID 15 (Q): CB 27.900 27.900 29.566 -1.666 RESID 15 (Q): H 8.310 8.310 8.284 0.026 RESID 16 (G): N 112.200 112.200 111.181 1.019 RESID 16 (G): C 174.400 174.400 173.193 1.207 RESID 16 (G): CA 44.900 44.900 45.188 -0.288 RESID 16 (G): H 8.590 8.590 8.735 -0.145 RESID 17 (Q): N 119.300 119.300 119.125 0.175 RESID 17 (Q): C 176.100 176.100 174.708 1.392 RESID 17 (Q): CA 54.600 54.600 54.056 0.544 RESID 17 (Q): CB 28.400 28.400 30.992 -2.592 RESID 17 (Q): H 8.080 8.080 7.811 0.269 RESID 18 (M): N 119.800 119.800 120.831 -1.031 RESID 18 (M): C 175.400 175.400 176.065 -0.665 RESID 18 (M): CA 55.700 55.700 54.595 1.105 RESID 18 (M): CB 31.800 31.800 32.739 -0.938 RESID 18 (M): H 8.370 8.370 8.511 -0.141 RESID 19 (N): N 117.900 117.900 117.304 0.596 RESID 19 (N): C 174.400 174.400 173.609 0.791 RESID 19 (N): CA 52.300 52.300 53.626 -1.325 RESID 19 (N): CB 39.400 39.400 38.657 0.743 RESID 19 (N): H 7.990 7.990 8.375 -0.385 RESID 20 (K): N 120.800 120.800 121.470 -0.670 RESID 20 (K): C 176.300 176.300 175.910 0.390 RESID 20 (K): CA 55.700 55.700 56.336 -0.636 RESID 20 (K): CB 31.900 31.900 33.802 -1.902 RESID 20 (K): H 8.340 8.340 8.392 -0.052 RESID 21 (M): N 120.000 120.000 118.544 1.456 RESID 21 (M): C 175.000 175.000 174.846 0.154 RESID 21 (M): CA 54.500 54.500 54.670 -0.170 RESID 21 (M): CB 34.600 34.600 37.816 -3.216 RESID 21 (M): H 8.480 8.480 8.201 0.279 RESID 22 (G): N 110.900 110.900 107.517 3.383 RESID 22 (G): C 175.000 175.000 172.538 2.462 RESID 22 (G): CA 43.600 43.600 44.037 -0.437 RESID 22 (G): H 8.370 8.370 8.260 0.110 RESID 23 (G): N 110.600 110.600 109.965 0.635 RESID 23 (G): C 172.400 172.400 171.919 0.481 RESID 23 (G): CA 45.900 45.900 44.862 1.038 RESID 23 (G): H 8.200 8.200 8.344 -0.144 RESID 24 (F): N 121.900 121.900 115.861 6.039 RESID 24 (F): C 169.600 169.600 173.187 -3.587 RESID 24 (F): CA 54.600 54.600 54.968 -0.368 RESID 24 (F): CB 43.000 43.000 42.812 0.188 RESID 24 (F): H 9.310 9.310 8.139 1.171 RESID 25 (N): N 117.900 117.900 116.941 0.959 RESID 25 (N): C 172.100 172.100 172.987 -0.887 RESID 25 (N): CA 50.600 50.600 51.939 -1.339 RESID 25 (N): CB 42.100 42.100 42.002 0.098 RESID 25 (N): H 8.390 8.390 8.729 -0.339 RESID 26 (L): N 125.500 125.500 121.034 4.466 RESID 26 (L): C 175.400 175.400 174.855 0.545 RESID 26 (L): CA 53.100 53.100 53.583 -0.483 RESID 26 (L): CB 46.200 46.200 45.674 0.526 RESID 26 (L): H 9.260 9.260 7.208 2.052 RESID 27 (K): N 117.600 117.600 124.176 -6.576 RESID 27 (K): C 174.700 174.700 175.090 -0.390 RESID 27 (K): CA 55.000 55.000 54.322 0.679 RESID 27 (K): CB 36.300 36.300 35.748 0.552 RESID 27 (K): H 8.770 8.770 8.365 0.405 RESID 28 (Y): N 120.700 120.700 124.617 -3.917 RESID 28 (Y): C 172.300 172.300 173.627 -1.327 RESID 28 (Y): CA 55.700 55.700 56.724 -1.024 RESID 28 (Y): CB 41.600 41.600 42.748 -1.147 RESID 28 (Y): H 8.330 8.330 8.362 -0.032 RESID 29 (R): N 129.600 129.600 127.332 2.268 RESID 29 (R): C 172.500 172.500 173.993 -1.493 RESID 29 (R): CA 52.700 52.700 53.772 -1.072 RESID 29 (R): CB 33.900 33.900 34.568 -0.668 RESID 29 (R): H 8.700 8.700 7.619 1.081 RESID 30 (Y): N 126.300 126.300 126.107 0.193 RESID 30 (Y): C 174.800 174.800 173.296 1.504 RESID 30 (Y): CA 56.500 56.500 57.278 -0.778 RESID 30 (Y): CB 42.000 42.000 42.251 -0.251 RESID 30 (Y): H 8.820 8.820 8.091 0.729 RESID 31 (E): N 128.000 128.000 126.240 1.760 RESID 31 (E): C 174.200 174.200 174.133 0.067 RESID 31 (E): CA 54.500 54.500 53.655 0.845 RESID 31 (E): CB 31.900 31.900 33.736 -1.836 RESID 31 (E): H 8.190 8.190 7.822 0.368 RESID 32 (E): N 121.200 121.200 123.240 -2.040 RESID 32 (E): C 176.600 176.600 176.034 0.566 RESID 32 (E): CA 54.100 54.100 55.645 -1.545 RESID 32 (E): CB 29.900 29.900 30.808 -0.908 RESID 32 (E): H 8.990 8.990 8.511 0.479 RESID 33 (D): N 120.900 120.900 126.314 -5.414 RESID 33 (D): C 176.700 176.700 176.317 0.383 RESID 33 (D): CA 55.400 55.400 56.475 -1.075 RESID 33 (D): CB 39.800 39.800 41.005 -1.205 RESID 33 (D): H 8.510 8.510 8.667 -0.157 RESID 34 (N): N 114.600 114.600 116.625 -2.025 RESID 34 (N): C 174.100 174.100 174.303 -0.203 RESID 34 (N): CA 53.100 53.100 53.624 -0.524 RESID 34 (N): CB 37.400 37.400 39.521 -2.121 RESID 34 (N): H 8.370 8.370 8.226 0.144 RESID 35 (S): N 112.400 112.400 114.479 -2.079 RESID 35 (S): CA 54.000 54.000 56.462 -2.462 RESID 35 (S): CB 64.400 64.400 64.515 -0.115 RESID 35 (S): H 7.140 7.140 7.748 -0.608 RESID 36 (P): CA 62.900 62.900 62.864 0.036 RESID 36 (P): CB 31.200 31.200 32.178 -0.978 RESID 37 (L): N 122.800 122.800 122.472 0.328 RESID 37 (L): C 176.200 176.200 176.839 -0.639 RESID 37 (L): CA 53.500 53.500 53.612 -0.112 RESID 37 (L): CB 43.100 43.100 44.788 -1.688 RESID 37 (L): H 7.840 7.840 8.090 -0.250 RESID 38 (G): N 116.500 116.500 110.535 5.965 RESID 38 (G): C 172.700 172.700 172.743 -0.043 RESID 38 (G): CA 44.300 44.300 44.547 -0.247 RESID 38 (G): H 8.970 8.970 8.234 0.736 RESID 39 (V): N 116.200 116.200 126.448 -10.248 RESID 39 (V): C 171.700 171.700 174.898 -3.198 RESID 39 (V): CA 58.700 58.700 60.859 -2.159 RESID 39 (V): CB 35.400 35.400 34.741 0.659 RESID 39 (V): H 7.880 7.880 7.594 0.286 RESID 40 (I): N 124.500 124.500 121.629 2.871 RESID 40 (I): C 171.600 171.600 174.684 -3.084 RESID 40 (I): CA 58.200 58.200 58.069 0.131 RESID 40 (I): CB 43.700 43.700 41.552 2.148 RESID 40 (I): H 9.050 9.050 8.212 0.838 RESID 41 (G): N 111.400 111.400 111.094 0.306 RESID 41 (G): C 171.900 171.900 172.408 -0.508 RESID 41 (G): CA 42.800 42.800 43.768 -0.968 RESID 41 (G): H 8.850 8.850 8.293 0.557 RESID 42 (S): N 116.500 116.500 120.404 -3.904 RESID 42 (S): C 171.900 171.900 172.960 -1.060 RESID 42 (S): CA 55.900 55.900 55.779 0.121 RESID 42 (S): CB 62.300 62.300 65.576 -3.276 RESID 42 (S): H 9.080 9.080 8.197 0.883 RESID 43 (F): N 128.900 128.900 123.287 5.613 RESID 43 (F): C 172.600 172.600 174.101 -1.501 RESID 43 (F): CA 55.800 55.800 54.931 0.869 RESID 43 (F): CB 42.700 42.700 41.349 1.351 RESID 43 (F): H 9.170 9.170 7.784 1.386 RESID 44 (T): N 126.300 126.300 119.067 7.233 RESID 44 (T): C 171.100 171.100 172.534 -1.434 RESID 44 (T): CA 60.000 60.000 61.116 -1.116 RESID 44 (T): CB 69.700 69.700 71.393 -1.693 RESID 44 (T): H 8.710 8.710 8.342 0.368 RESID 45 (Y): N 125.400 125.400 128.804 -3.404 RESID 45 (Y): C 173.800 173.800 173.651 0.149 RESID 45 (Y): CA 55.400 55.400 55.958 -0.558 RESID 45 (Y): CB 40.700 40.700 42.198 -1.498 RESID 45 (Y): H 8.080 8.080 8.410 -0.330 RESID 46 (T): N 117.200 117.200 118.842 -1.642 RESID 46 (T): C 171.600 171.600 172.811 -1.211 RESID 46 (T): CA 58.500 58.500 59.433 -0.933 RESID 46 (T): CB 71.100 71.100 72.123 -1.023 RESID 46 (T): H 8.500 8.500 8.440 0.060 RESID 47 (E): N 111.600 111.600 121.889 -10.289 RESID 47 (E): CA 54.100 54.100 55.593 -1.493 RESID 47 (E): CB 32.100 32.100 34.139 -2.039 RESID 47 (E): H 8.130 8.130 8.747 -0.617 RESID 48 (K): CA 55.900 55.900 55.681 0.219 RESID 49 (S): N 123.300 123.300 119.840 3.460 RESID 49 (S): C 174.100 174.100 173.977 0.123 RESID 49 (S): CA 58.000 58.000 57.076 0.924 RESID 49 (S): CB 63.700 63.700 64.451 -0.751 RESID 49 (S): H 8.880 8.880 8.500 0.380 RESID 50 (R): N 123.700 123.700 127.506 -3.806 RESID 50 (R): C 176.100 176.100 174.126 1.974 RESID 50 (R): CA 55.900 55.900 55.810 0.090 RESID 50 (R): CB 30.600 30.600 33.267 -2.667 RESID 50 (R): H 8.530 8.530 8.565 -0.035 RESID 51 (T): N 115.100 115.100 116.981 -1.881 RESID 51 (T): C 174.400 174.400 173.265 1.135 RESID 51 (T): CA 61.100 61.100 60.825 0.275 RESID 51 (T): CB 69.200 69.200 69.867 -0.667 RESID 51 (T): H 8.200 8.200 8.431 -0.231 RESID 52 (A): N 126.300 126.300 128.044 -1.744 RESID 52 (A): C 178.100 178.100 178.010 0.090 RESID 52 (A): CA 52.000 52.000 51.011 0.989 RESID 52 (A): CB 18.800 18.800 20.551 -1.751 RESID 52 (A): H 8.400 8.400 8.302 0.098 RESID 53 (S): N 115.000 115.000 115.849 -0.849 RESID 53 (S): C 174.800 174.800 175.886 -1.086 RESID 53 (S): CA 58.500 58.500 60.560 -2.061 RESID 53 (S): CB 62.500 62.500 63.292 -0.792 RESID 53 (S): H 8.260 8.260 8.650 -0.390 RESID 54 (S): N 116.700 116.700 116.206 0.494 RESID 54 (S): C 175.000 175.000 175.438 -0.438 RESID 54 (S): CA 58.300 58.300 58.993 -0.693 RESID 54 (S): CB 62.700 62.700 63.061 -0.361 RESID 54 (S): H 8.020 8.020 7.880 0.140 RESID 55 (G): N 110.700 110.700 109.153 1.547 RESID 55 (G): C 173.700 173.700 173.350 0.350 RESID 55 (G): CA 44.700 44.700 44.856 -0.156 RESID 55 (G): H 8.180 8.180 7.664 0.516 RESID 56 (D): N 120.500 120.500 120.089 0.411 RESID 56 (D): C 175.500 175.500 175.111 0.389 RESID 56 (D): CA 53.700 53.700 53.653 0.047 RESID 56 (D): CB 40.500 40.500 41.356 -0.856 RESID 56 (D): H 7.840 7.840 8.042 -0.202 RESID 57 (Y): N 120.800 120.800 127.156 -6.356 RESID 57 (Y): C 175.500 175.500 174.344 1.156 RESID 57 (Y): CA 57.100 57.100 57.791 -0.691 RESID 57 (Y): CB 37.900 37.900 40.758 -2.858 RESID 57 (Y): H 8.070 8.070 8.438 -0.368 RESID 58 (N): N 121.200 121.200 125.901 -4.701 RESID 58 (N): C 173.900 173.900 173.932 -0.032 RESID 58 (N): CA 52.500 52.500 52.334 0.166 RESID 58 (N): CB 39.100 39.100 40.366 -1.266 RESID 58 (N): H 8.190 8.190 8.362 -0.172 RESID 59 (K): N 120.700 120.700 122.587 -1.887 RESID 59 (K): C 171.600 171.600 175.141 -3.541 RESID 59 (K): CA 55.200 55.200 55.690 -0.489 RESID 59 (K): CB 33.800 33.800 34.057 -0.258 RESID 59 (K): H 8.110 8.110 8.538 -0.428 RESID 60 (N): N 122.100 122.100 122.979 -0.879 RESID 60 (N): C 175.200 175.200 173.787 1.413 RESID 60 (N): CA 51.800 51.800 52.467 -0.667 RESID 60 (N): CB 39.800 39.800 41.407 -1.607 RESID 60 (N): H 8.270 8.270 8.805 -0.535 RESID 61 (Q): N 119.800 119.800 124.400 -4.600 RESID 61 (Q): C 173.400 173.400 173.466 -0.066 RESID 61 (Q): CA 54.400 54.400 54.782 -0.382 RESID 61 (Q): CB 34.900 34.900 33.564 1.336 RESID 61 (Q): H 8.470 8.470 8.367 0.103 RESID 62 (Y): N 122.900 122.900 125.972 -3.072 RESID 62 (Y): C 171.500 171.500 173.079 -1.579 RESID 62 (Y): CA 56.400 56.400 56.786 -0.386 RESID 62 (Y): CB 39.800 39.800 42.664 -2.864 RESID 62 (Y): H 8.550 8.550 8.278 0.272 RESID 63 (Y): N 123.100 123.100 128.290 -5.190 RESID 63 (Y): C 174.000 174.000 173.235 0.765 RESID 63 (Y): CA 54.300 54.300 55.558 -1.258 RESID 63 (Y): CB 41.400 41.400 42.978 -1.578 RESID 63 (Y): H 8.270 8.270 8.153 0.117 RESID 64 (G): N 106.200 106.200 112.879 -6.679 RESID 64 (G): C 174.200 174.200 171.706 2.494 RESID 64 (G): CA 44.200 44.200 43.936 0.264 RESID 64 (G): H 8.580 8.580 8.091 0.489 RESID 65 (I): N 127.900 127.900 124.854 3.046 RESID 65 (I): C 174.400 174.400 174.901 -0.501 RESID 65 (I): CA 59.700 59.700 59.931 -0.231 RESID 65 (I): CB 39.300 39.300 40.636 -1.336 RESID 65 (I): H 8.940 8.940 8.481 0.459 RESID 66 (T): N 115.300 115.300 118.550 -3.250 RESID 66 (T): C 172.500 172.500 173.112 -0.612 RESID 66 (T): CA 58.400 58.400 59.331 -0.931 RESID 66 (T): CB 72.900 72.900 71.963 0.937 RESID 66 (T): H 8.750 8.750 8.648 0.102 RESID 67 (A): N 119.100 119.100 121.742 -2.642 RESID 67 (A): C 176.500 176.500 175.241 1.259 RESID 67 (A): CA 51.400 51.400 50.906 0.494 RESID 67 (A): CB 22.100 22.100 22.654 -0.554 RESID 67 (A): H 9.240 9.240 8.517 0.723 RESID 68 (G): N 104.300 104.300 106.991 -2.691 RESID 68 (G): CA 45.600 45.600 43.338 2.262 RESID 68 (G): H 8.830 8.830 7.999 0.831 RESID 69 (P): CA 61.000 61.000 62.156 -1.156 RESID 69 (P): CB 32.600 32.600 33.310 -0.710 RESID 70 (A): N 120.000 120.000 120.318 -0.318 RESID 70 (A): C 175.200 175.200 175.612 -0.412 RESID 70 (A): CA 49.300 49.300 50.826 -1.526 RESID 70 (A): CB 20.800 20.800 22.628 -1.828 RESID 70 (A): H 7.760 7.760 7.762 -0.002 RESID 71 (Y): N 125.400 125.400 120.225 5.175 RESID 71 (Y): C 173.900 173.900 174.826 -0.926 RESID 71 (Y): CA 55.700 55.700 57.453 -1.753 RESID 71 (Y): CB 41.500 41.500 42.135 -0.635 RESID 71 (Y): H 9.640 9.640 8.946 0.694 RESID 72 (R): N 131.000 131.000 125.102 5.898 RESID 72 (R): C 173.900 173.900 175.039 -1.139 RESID 72 (R): CA 55.700 55.700 55.335 0.365 RESID 72 (R): CB 29.300 29.300 32.237 -2.937 RESID 72 (R): H 8.780 8.780 8.850 -0.070 RESID 73 (I): N 129.200 129.200 126.697 2.503 RESID 73 (I): C 176.200 176.200 173.910 2.290 RESID 73 (I): CA 62.500 62.500 61.409 1.091 RESID 73 (I): H 8.380 8.380 8.408 -0.028 RESID 74 (N): N 114.600 114.600 118.229 -3.629 RESID 74 (N): C 174.600 174.600 174.538 0.062 RESID 74 (N): CA 51.600 51.600 52.182 -0.583 RESID 74 (N): CB 36.700 36.700 39.401 -2.701 RESID 74 (N): H 7.870 7.870 7.865 0.005 RESID 75 (D): N 113.700 113.700 119.440 -5.740 RESID 75 (D): C 175.500 175.500 176.486 -0.986 RESID 75 (D): CA 56.400 56.400 56.550 -0.150 RESID 75 (D): CB 39.500 39.500 41.322 -1.822 RESID 75 (D): H 8.270 8.270 8.668 -0.398 RESID 76 (W): N 113.500 113.500 117.497 -3.997 RESID 76 (W): C 176.100 176.100 175.064 1.036 RESID 76 (W): CA 55.500 55.500 55.521 -0.021 RESID 76 (W): H 7.960 7.960 7.236 0.724 RESID 77 (A): N 124.400 124.400 122.469 1.931 RESID 77 (A): C 175.300 175.300 175.562 -0.262 RESID 77 (A): CA 51.600 51.600 52.469 -0.869 RESID 77 (A): CB 21.200 21.200 17.485 3.715 RESID 77 (A): H 7.670 7.670 8.692 -1.022 RESID 78 (S): N 113.500 113.500 117.324 -3.824 RESID 78 (S): C 176.100 176.100 172.875 3.225 RESID 78 (S): CA 57.000 57.000 56.771 0.229 RESID 78 (S): CB 64.900 64.900 65.994 -1.094 RESID 78 (S): H 8.010 8.010 7.875 0.135 RESID 79 (I): N 120.000 120.000 123.302 -3.302 RESID 79 (I): C 172.300 172.300 173.488 -1.188 RESID 79 (I): CA 58.000 58.000 59.050 -1.050 RESID 79 (I): CB 41.900 41.900 41.773 0.127 RESID 79 (I): H 8.950 8.950 7.982 0.968 RESID 80 (Y): N 119.800 119.800 123.204 -3.404 RESID 80 (Y): C 172.900 172.900 173.371 -0.471 RESID 80 (Y): CA 55.500 55.500 55.681 -0.181 RESID 80 (Y): CB 40.900 40.900 41.301 -0.401 RESID 80 (Y): H 8.220 8.220 8.243 -0.023 RESID 81 (G): N 105.500 105.500 106.764 -1.264 RESID 81 (G): C 170.700 170.700 172.155 -1.455 RESID 81 (G): CA 43.800 43.800 44.008 -0.208 RESID 81 (G): H 7.970 7.970 8.253 -0.283 RESID 82 (V): N 110.800 110.800 116.714 -5.914 RESID 82 (V): C 174.200 174.200 173.378 0.822 RESID 82 (V): CA 57.900 57.900 59.443 -1.543 RESID 82 (V): CB 35.100 35.100 35.662 -0.562 RESID 82 (V): H 8.430 8.430 8.399 0.031 RESID 83 (V): N 112.800 112.800 121.349 -8.549 RESID 83 (V): C 174.500 174.500 174.149 0.351 RESID 83 (V): CA 58.700 58.700 59.119 -0.419 RESID 83 (V): H 8.820 8.820 8.241 0.579 RESID 84 (G): N 108.200 108.200 111.980 -3.780 RESID 84 (G): C 171.200 171.200 171.033 0.167 RESID 84 (G): CA 46.400 46.400 45.165 1.235 RESID 84 (G): H 8.450 8.450 7.843 0.607 RESID 85 (V): N 121.700 121.700 119.234 2.466 RESID 85 (V): C 172.400 172.400 173.784 -1.384 RESID 85 (V): CA 59.100 59.100 59.326 -0.226 RESID 85 (V): CB 35.600 35.600 36.068 -0.468 RESID 85 (V): H 8.730 8.730 8.031 0.699 RESID 86 (G): N 113.200 113.200 113.848 -0.648 RESID 86 (G): C 171.900 171.900 171.751 0.149 RESID 86 (G): CA 43.000 43.000 43.610 -0.610 RESID 86 (G): H 8.850 8.850 8.215 0.635 RESID 87 (Y): N 122.800 122.800 119.078 3.722 RESID 87 (Y): C 173.600 173.600 175.064 -1.464 RESID 87 (Y): CA 55.400 55.400 55.598 -0.198 RESID 87 (Y): CB 42.300 42.300 41.369 0.931 RESID 87 (Y): H 9.040 9.040 8.179 0.861 RESID 88 (G): N 111.800 111.800 109.161 2.639 RESID 88 (G): C 174.100 174.100 171.810 2.290 RESID 88 (G): CA 44.100 44.100 44.180 -0.080 RESID 88 (G): H 7.890 7.890 8.793 -0.903 RESID 89 (K): N 106.400 106.400 122.547 -16.147 RESID 89 (K): CA 54.300 54.300 55.524 -1.224 RESID 89 (K): H 8.610 8.610 8.402 0.208 RESID 90 (F): CA 54.900 54.900 56.015 -1.115 RESID 91 (Q): N 121.600 121.600 122.059 -0.459 RESID 91 (Q): C 175.900 175.900 175.032 0.868 RESID 91 (Q): CA 55.000 55.000 55.537 -0.537 RESID 91 (Q): CB 29.500 29.500 29.717 -0.217 RESID 91 (Q): H 8.270 8.270 8.846 -0.576 RESID 92 (T): N 116.500 116.500 121.487 -4.987 RESID 92 (T): C 174.400 174.400 173.587 0.813 RESID 92 (T): CA 60.600 60.600 61.144 -0.544 RESID 92 (T): CB 69.100 69.100 70.606 -1.506 RESID 92 (T): H 8.400 8.400 8.379 0.021 RESID 93 (T): N 115.600 115.600 118.066 -2.466 RESID 93 (T): C 174.400 174.400 173.744 0.656 RESID 93 (T): CA 61.300 61.300 62.184 -0.884 RESID 93 (T): CB 68.700 68.700 69.303 -0.603 RESID 93 (T): H 8.040 8.040 8.362 -0.322 RESID 94 (E): N 122.800 122.800 124.235 -1.435 RESID 94 (E): C 175.500 175.500 174.745 0.755 RESID 94 (E): CA 56.500 56.500 56.039 0.461 RESID 94 (E): CB 29.100 29.100 32.009 -2.909 RESID 94 (E): H 8.290 8.290 8.544 -0.254 RESID 95 (Y): N 119.700 119.700 123.518 -3.818 RESID 95 (Y): CA 55.100 55.100 56.378 -1.278 RESID 95 (Y): CB 37.600 37.600 39.184 -1.584 RESID 95 (Y): H 7.850 7.850 8.301 -0.451 RESID 96 (P): CA 63.400 63.400 63.119 0.281 RESID 96 (P): CB 30.900 30.900 32.608 -1.708 RESID 97 (T): N 112.000 112.000 118.618 -6.618 RESID 97 (T): C 174.100 174.100 173.676 0.424 RESID 97 (T): CA 61.600 61.600 61.912 -0.312 RESID 97 (T): CB 68.800 68.800 70.272 -1.472 RESID 97 (T): H 7.880 7.880 8.111 -0.231 RESID 98 (Y): N 121.600 121.600 124.365 -2.765 RESID 98 (Y): C 175.000 175.000 175.142 -0.142 RESID 98 (Y): CA 57.200 57.200 57.652 -0.452 RESID 98 (Y): CB 37.800 37.800 39.386 -1.586 RESID 98 (Y): H 7.940 7.940 8.549 -0.609 RESID 99 (K): N 122.800 122.800 127.852 -5.052 RESID 99 (K): C 175.800 175.800 176.042 -0.242 RESID 99 (K): CA 55.600 55.600 55.247 0.353 RESID 99 (K): CB 32.100 32.100 34.114 -2.014 RESID 99 (K): H 7.990 7.990 8.101 -0.111 RESID 101 (D): N 122.400 122.400 117.754 4.646 RESID 101 (D): C 175.900 175.900 176.352 -0.452 RESID 101 (D): CA 53.700 53.700 53.706 -0.006 RESID 101 (D): CB 40.700 40.700 41.966 -1.266 RESID 101 (D): H 8.360 8.360 8.232 0.128 RESID 102 (T): N 115.300 115.300 117.289 -1.989 RESID 102 (T): C 173.600 173.600 174.750 -1.150 RESID 102 (T): CA 61.300 61.300 64.416 -3.116 RESID 102 (T): CB 69.200 69.200 69.095 0.105 RESID 102 (T): H 8.270 8.270 8.534 -0.264 RESID 104 (D): N 121.400 121.400 121.296 0.104 RESID 104 (D): C 172.900 172.900 174.461 -1.561 RESID 104 (D): CA 53.400 53.400 53.176 0.224 RESID 104 (D): CB 43.000 43.000 43.166 -0.167 RESID 104 (D): H 8.140 8.140 7.951 0.189 RESID 105 (Y): N 116.000 116.000 121.881 -5.881 RESID 105 (Y): C 176.100 176.100 176.316 -0.216 RESID 105 (Y): CA 55.800 55.800 56.524 -0.724 RESID 105 (Y): CB 41.200 41.200 41.555 -0.355 RESID 105 (Y): H 8.360 8.360 8.619 -0.259 RESID 106 (G): N 107.800 107.800 109.044 -1.244 RESID 106 (G): C 172.100 172.100 171.910 0.190 RESID 106 (G): CA 44.200 44.200 43.866 0.334 RESID 106 (G): H 9.030 9.030 8.681 0.349 RESID 107 (F): N 120.500 120.500 122.025 -1.525 RESID 107 (F): C 175.300 175.300 173.664 1.636 RESID 107 (F): CA 57.300 57.300 55.785 1.515 RESID 107 (F): CB 40.000 40.000 42.827 -2.827 RESID 107 (F): H 8.720 8.720 8.261 0.459 RESID 108 (S): N 121.500 121.500 121.222 0.278 RESID 108 (S): C 171.500 171.500 172.087 -0.587 RESID 108 (S): CA 55.900 55.900 56.827 -0.927 RESID 108 (S): CB 65.500 65.500 66.527 -1.027 RESID 108 (S): H 7.880 7.880 8.101 -0.221 RESID 109 (Y): N 117.900 117.900 122.200 -4.300 RESID 109 (Y): C 173.100 173.100 173.557 -0.457 RESID 109 (Y): CA 55.100 55.100 57.366 -2.266 RESID 109 (Y): CB 39.500 39.500 42.618 -3.118 RESID 109 (Y): H 8.510 8.510 8.433 0.077 RESID 110 (G): N 105.900 105.900 108.321 -2.421 RESID 110 (G): C 171.400 171.400 170.976 0.424 RESID 110 (G): CA 45.800 45.800 45.369 0.431 RESID 110 (G): H 8.810 8.810 7.501 1.309 RESID 111 (A): N 118.900 118.900 120.116 -1.216 RESID 111 (A): C 174.400 174.400 174.720 -0.320 RESID 111 (A): CA 50.700 50.700 50.155 0.545 RESID 111 (A): CB 21.800 21.800 22.627 -0.827 RESID 111 (A): H 8.140 8.140 7.745 0.395 RESID 112 (G): N 105.500 105.500 105.577 -0.077 RESID 112 (G): C 169.600 169.600 171.196 -1.596 RESID 112 (G): CA 44.900 44.900 43.917 0.983 RESID 112 (G): H 7.640 7.640 7.608 0.032 RESID 113 (L): N 115.900 115.900 119.523 -3.623 RESID 113 (L): C 174.800 174.800 174.931 -0.131 RESID 113 (L): CA 52.300 52.300 53.038 -0.738 RESID 113 (L): CB 46.200 46.200 45.960 0.240 RESID 113 (L): H 8.830 8.830 7.863 0.967 RESID 114 (Q): N 115.500 115.500 118.388 -2.888 RESID 114 (Q): C 176.500 176.500 174.898 1.602 RESID 114 (Q): CA 53.400 53.400 54.003 -0.603 RESID 114 (Q): CB 32.900 32.900 32.554 0.346 RESID 114 (Q): H 7.780 7.780 7.885 -0.105 RESID 115 (F): N 126.100 126.100 121.439 4.661 RESID 115 (F): C 175.300 175.300 174.113 1.187 RESID 115 (F): CA 54.800 54.800 56.875 -2.075 RESID 115 (F): CB 42.800 42.800 42.752 0.048 RESID 115 (F): H 9.630 9.630 8.922 0.708 RESID 116 (N): N 119.800 119.800 120.964 -1.164 RESID 116 (N): CA 50.900 50.900 50.394 0.506 RESID 116 (N): CB 40.400 40.400 38.653 1.748 RESID 116 (N): H 9.430 9.430 8.869 0.561 RESID 117 (P): CA 63.700 63.700 62.329 1.371 RESID 118 (M): N 110.600 110.600 116.405 -5.805 RESID 118 (M): C 170.200 170.200 176.417 -6.217 RESID 118 (M): CA 53.800 53.800 57.269 -3.469 RESID 118 (M): CB 35.600 35.600 32.446 3.154 RESID 118 (M): H 7.240 7.240 8.213 -0.973 RESID 119 (E): N 120.000 120.000 118.826 1.174 RESID 119 (E): C 176.500 176.500 176.051 0.449 RESID 119 (E): CA 58.900 58.900 56.728 2.172 RESID 119 (E): CB 28.200 28.200 30.020 -1.820 RESID 119 (E): H 8.950 8.950 8.049 0.901 RESID 120 (N): N 112.000 112.000 117.968 -5.968 RESID 120 (N): C 174.500 174.500 174.550 -0.050 RESID 120 (N): CA 53.000 53.000 53.581 -0.581 RESID 120 (N): CB 38.300 38.300 38.536 -0.236 RESID 120 (N): H 8.300 8.300 8.691 -0.391 RESID 121 (V): N 118.000 118.000 113.463 4.537 RESID 121 (V): C 174.400 174.400 174.334 0.066 RESID 121 (V): CA 60.300 60.300 59.144 1.156 RESID 121 (V): CB 34.900 34.900 34.797 0.103 RESID 121 (V): H 7.540 7.540 7.276 0.264 RESID 122 (A): N 126.100 126.100 123.472 2.628 RESID 122 (A): C 174.900 174.900 176.080 -1.180 RESID 122 (A): CA 49.300 49.300 49.848 -0.548 RESID 122 (A): CB 22.800 22.800 22.212 0.588 RESID 122 (A): H 8.130 8.130 8.289 -0.159 RESID 123 (L): N 119.800 119.800 121.183 -1.383 RESID 123 (L): C 174.300 174.300 175.903 -1.603 RESID 123 (L): CA 53.200 53.200 53.732 -0.532 RESID 123 (L): CB 43.900 43.900 44.769 -0.869 RESID 123 (L): H 8.890 8.890 8.355 0.535 RESID 124 (D): N 126.600 126.600 121.963 4.637 RESID 124 (D): C 171.900 171.900 174.932 -3.032 RESID 124 (D): CA 53.500 53.500 52.902 0.598 RESID 124 (D): CB 47.000 47.000 44.850 2.150 RESID 124 (D): H 8.480 8.480 8.502 -0.022 RESID 125 (F): N 123.000 123.000 121.668 1.332 RESID 125 (F): C 173.800 173.800 173.286 0.514 RESID 125 (F): CA 55.300 55.300 55.533 -0.233 RESID 125 (F): CB 42.300 42.300 42.281 0.019 RESID 125 (F): H 8.590 8.590 8.012 0.578 RESID 126 (S): N 118.700 118.700 115.167 3.533 RESID 126 (S): C 171.300 171.300 172.448 -1.148 RESID 126 (S): CA 57.800 57.800 57.687 0.113 RESID 126 (S): CB 66.600 66.600 67.166 -0.566 RESID 126 (S): H 9.280 9.280 8.271 1.009 RESID 127 (Y): N 117.900 117.900 121.039 -3.139 RESID 127 (Y): C 174.100 174.100 174.584 -0.484 RESID 127 (Y): CA 54.800 54.800 57.055 -2.255 RESID 127 (Y): CB 42.200 42.200 39.816 2.384 RESID 127 (Y): H 8.390 8.390 8.454 -0.064 RESID 128 (E): N 129.900 129.900 123.722 6.178 RESID 128 (E): C 172.200 172.200 174.901 -2.701 RESID 128 (E): CA 53.700 53.700 54.289 -0.589 RESID 128 (E): CB 33.400 33.400 33.631 -0.231 RESID 128 (E): H 8.430 8.430 8.139 0.291 RESID 129 (Q): N 127.300 127.300 125.187 2.113 RESID 129 (Q): C 173.600 173.600 174.933 -1.333 RESID 129 (Q): CA 53.000 53.000 54.663 -1.663 RESID 129 (Q): CB 31.000 31.000 33.230 -2.230 RESID 129 (Q): H 9.160 9.160 8.528 0.632 RESID 130 (S): N 118.300 118.300 117.367 0.933 RESID 130 (S): C 173.700 173.700 173.112 0.588 RESID 130 (S): CA 56.100 56.100 57.254 -1.154 RESID 130 (S): CB 65.800 65.800 66.489 -0.689 RESID 130 (S): H 8.410 8.410 8.739 -0.329 RESID 131 (R): N 126.500 126.500 123.761 2.739 RESID 131 (R): C 174.600 174.600 174.865 -0.265 RESID 131 (R): CA 54.900 54.900 55.239 -0.339 RESID 131 (R): CB 30.600 30.600 32.789 -2.189 RESID 131 (R): H 7.610 7.610 8.637 -1.027 RESID 132 (I): N 129.200 129.200 124.868 4.332 RESID 132 (I): C 175.200 175.200 175.637 -0.437 RESID 132 (I): CA 58.600 58.600 60.008 -1.408 RESID 132 (I): CB 38.300 38.300 39.426 -1.127 RESID 132 (I): H 8.680 8.680 8.288 0.392 RESID 133 (R): N 126.800 126.800 129.276 -2.476 RESID 133 (R): CA 57.700 57.700 57.588 0.112 RESID 133 (R): CB 27.200 27.200 29.153 -1.953 RESID 133 (R): H 9.310 9.310 9.016 0.294 RESID 135 (V): N 124.000 124.000 122.581 1.419 RESID 135 (V): C 174.500 174.500 174.497 0.003 RESID 135 (V): CA 61.400 61.400 61.349 0.051 RESID 135 (V): CB 32.200 32.200 33.079 -0.879 RESID 135 (V): H 8.130 8.130 7.346 0.784 RESID 136 (D): N 127.200 127.200 127.230 -0.030 RESID 136 (D): C 175.000 175.000 174.888 0.112 RESID 136 (D): CA 53.700 53.700 53.325 0.375 RESID 136 (D): CB 40.800 40.800 43.280 -2.480 RESID 136 (D): H 8.070 8.070 8.209 -0.139 RESID 137 (V): N 124.400 124.400 126.778 -2.378 RESID 137 (V): C 174.800 174.800 175.090 -0.290 RESID 137 (V): CA 60.200 60.200 60.515 -0.315 RESID 137 (V): CB 32.400 32.400 34.341 -1.941 RESID 137 (V): H 8.680 8.680 8.260 0.420 RESID 138 (G): N 117.600 117.600 114.350 3.250 RESID 138 (G): C 172.700 172.700 172.900 -0.200 RESID 138 (G): CA 44.300 44.300 43.999 0.301 RESID 138 (G): H 8.270 8.270 8.687 -0.417 RESID 139 (T): N 123.800 123.800 121.703 2.097 RESID 139 (T): C 172.000 172.000 173.162 -1.162 RESID 139 (T): CA 60.600 60.600 61.125 -0.525 RESID 139 (T): CB 69.600 69.600 71.608 -2.008 RESID 139 (T): H 8.680 8.680 8.289 0.391 RESID 140 (W): N 126.300 126.300 126.939 -0.639 RESID 140 (W): C 175.300 175.300 174.931 0.369 RESID 140 (W): CA 55.700 55.700 56.213 -0.513 RESID 140 (W): CB 32.200 32.200 30.958 1.242 RESID 140 (W): H 8.370 8.370 8.223 0.147 RESID 141 (I): N 122.700 122.700 122.445 0.255 RESID 141 (I): C 174.700 174.700 174.407 0.293 RESID 141 (I): CA 60.000 60.000 60.052 -0.052 RESID 141 (I): CB 40.300 40.300 40.629 -0.329 RESID 141 (I): H 8.870 8.870 7.935 0.935 RESID 142 (A): N 127.300 127.300 128.667 -1.367 RESID 142 (A): C 175.600 175.600 175.556 0.044 RESID 142 (A): CA 50.300 50.300 50.284 0.016 RESID 142 (A): CB 21.700 21.700 22.941 -1.240 RESID 142 (A): H 8.160 8.160 7.960 0.200 RESID 143 (G): N 108.500 108.500 108.230 0.270 RESID 143 (G): C 172.000 172.000 171.726 0.274 RESID 143 (G): CA 44.900 44.900 45.270 -0.370 RESID 143 (G): H 9.470 9.470 8.430 1.040 RESID 144 (V): N 113.500 113.500 118.339 -4.839 RESID 144 (V): C 173.700 173.700 174.925 -1.225 RESID 144 (V): CA 57.900 57.900 59.578 -1.679 RESID 144 (V): CB 35.300 35.300 35.791 -0.491 RESID 144 (V): H 8.630 8.630 8.328 0.302 RESID 145 (G): N 107.400 107.400 111.664 -4.264 RESID 145 (G): C 171.300 171.300 171.546 -0.246 RESID 145 (G): CA 46.000 46.000 44.095 1.905 RESID 145 (G): H 8.400 8.400 8.511 -0.111 RESID 146 (Y): N 119.200 119.200 120.384 -1.184 RESID 146 (Y): C 172.400 172.400 174.257 -1.857 RESID 146 (Y): CA 55.000 55.000 56.892 -1.892 RESID 146 (Y): CB 42.900 42.900 42.838 0.062 RESID 146 (Y): H 8.040 8.040 8.708 -0.668 RESID 147 (R): N 125.800 125.800 125.745 0.055 RESID 147 (R): C 174.200 174.200 175.192 -0.992 RESID 147 (R): CA 53.100 53.100 55.241 -2.141 RESID 147 (R): CB 32.400 32.400 31.952 0.448 RESID 147 (R): H 7.720 7.720 7.934 -0.214 N HA C CA CB H RESID 3 (S): 2.813 ----- 2.633 -0.587 -1.418 0.294 RESID 4 (T): -0.714 ----- 1.809 0.489 -0.612 0.516 RESID 5 (V): 0.857 ----- 0.880 -0.354 -1.163 0.234 RESID 6 (T): -7.531 ----- 0.040 -1.498 -0.419 0.448 RESID 7 (G): -3.953 ----- 0.355 0.058 ----- 0.320 RESID 8 (G): -1.766 ----- 0.869 0.590 ----- 0.689 RESID 9 (Y): 3.624 ----- -0.750 1.820 -0.709 0.137 RESID 10 (A): 2.984 ----- -1.365 -2.481 -0.782 -1.896 RESID 11 (Q): -0.957 ----- 0.122 -0.705 0.126 -0.296 RESID 12 (S): 6.003 ----- -0.766 0.313 -1.601 0.533 RESID 13 (D): -4.277 ----- 0.704 -0.174 -1.704 0.644 RESID 14 (A): -1.040 ----- -0.327 -0.630 -0.559 0.080 RESID 15 (Q): -1.856 ----- 0.012 1.113 -1.666 0.026 RESID 16 (G): 1.019 ----- 1.207 -0.288 ----- -0.145 RESID 17 (Q): 0.175 ----- 1.392 0.544 -2.592 0.269 RESID 18 (M): -1.031 ----- -0.665 1.105 -0.938 -0.141 RESID 19 (N): 0.596 ----- 0.791 -1.325 0.743 -0.385 RESID 20 (K): -0.670 ----- 0.390 -0.636 -1.902 -0.052 RESID 21 (M): 1.456 ----- 0.154 -0.170 -3.216 0.279 RESID 22 (G): 3.383 ----- 2.462 -0.437 ----- 0.110 RESID 23 (G): 0.635 ----- 0.481 1.038 ----- -0.144 RESID 24 (F): 6.039 ----- -3.587 -0.368 0.188 1.171 RESID 25 (N): 0.959 ----- -0.887 -1.339 0.098 -0.339 RESID 26 (L): 4.466 ----- 0.545 -0.483 0.526 2.052 RESID 27 (K): -6.576 ----- -0.390 0.679 0.552 0.405 RESID 28 (Y): -3.917 ----- -1.327 -1.024 -1.147 -0.032 RESID 29 (R): 2.268 ----- -1.493 -1.072 -0.668 1.081 RESID 30 (Y): 0.193 ----- 1.504 -0.778 -0.251 0.729 RESID 31 (E): 1.760 ----- 0.067 0.845 -1.836 0.368 RESID 32 (E): -2.040 ----- 0.566 -1.545 -0.908 0.479 RESID 33 (D): -5.414 ----- 0.383 -1.075 -1.205 -0.157 RESID 34 (N): -2.025 ----- -0.203 -0.524 -2.121 0.144 RESID 35 (S): -2.079 ----- ----- -2.462 -0.115 -0.608 RESID 36 (P): ----- ----- ----- 0.036 -0.978 ----- RESID 37 (L): 0.328 ----- -0.639 -0.112 -1.688 -0.250 RESID 38 (G): 5.965 ----- -0.043 -0.247 ----- 0.736 RESID 39 (V): -10.248 ----- -3.198 -2.159 0.659 0.286 RESID 40 (I): 2.871 ----- -3.084 0.131 2.148 0.838 RESID 41 (G): 0.306 ----- -0.508 -0.968 ----- 0.557 RESID 42 (S): -3.904 ----- -1.060 0.121 -3.276 0.883 RESID 43 (F): 5.613 ----- -1.501 0.869 1.351 1.386 RESID 44 (T): 7.233 ----- -1.434 -1.116 -1.693 0.368 RESID 45 (Y): -3.404 ----- 0.149 -0.558 -1.498 -0.330 RESID 46 (T): -1.642 ----- -1.211 -0.933 -1.023 0.060 RESID 47 (E): -10.289 ----- ----- -1.493 -2.039 -0.617 RESID 48 (K): ----- ----- ----- 0.219 ----- ----- RESID 49 (S): 3.460 ----- 0.123 0.924 -0.751 0.380 RESID 50 (R): -3.806 ----- 1.974 0.090 -2.667 -0.035 RESID 51 (T): -1.881 ----- 1.135 0.275 -0.667 -0.231 RESID 52 (A): -1.744 ----- 0.090 0.989 -1.751 0.098 RESID 53 (S): -0.849 ----- -1.086 -2.061 -0.792 -0.390 RESID 54 (S): 0.494 ----- -0.438 -0.693 -0.361 0.140 RESID 55 (G): 1.547 ----- 0.350 -0.156 ----- 0.516 RESID 56 (D): 0.411 ----- 0.389 0.047 -0.856 -0.202 RESID 57 (Y): -6.356 ----- 1.156 -0.691 -2.858 -0.368 RESID 58 (N): -4.701 ----- -0.032 0.166 -1.266 -0.172 RESID 59 (K): -1.887 ----- -3.541 -0.489 -0.258 -0.428 RESID 60 (N): -0.879 ----- 1.413 -0.667 -1.607 -0.535 RESID 61 (Q): -4.600 ----- -0.066 -0.382 1.336 0.103 RESID 62 (Y): -3.072 ----- -1.579 -0.386 -2.864 0.272 RESID 63 (Y): -5.190 ----- 0.765 -1.258 -1.578 0.117 RESID 64 (G): -6.679 ----- 2.494 0.264 ----- 0.489 RESID 65 (I): 3.046 ----- -0.501 -0.231 -1.336 0.459 RESID 66 (T): -3.250 ----- -0.612 -0.931 0.937 0.102 RESID 67 (A): -2.642 ----- 1.259 0.494 -0.554 0.723 RESID 68 (G): -2.691 ----- ----- 2.262 ----- 0.831 RESID 69 (P): ----- ----- ----- -1.156 -0.710 ----- RESID 70 (A): -0.318 ----- -0.412 -1.526 -1.828 -0.002 RESID 71 (Y): 5.175 ----- -0.926 -1.753 -0.635 0.694 RESID 72 (R): 5.898 ----- -1.139 0.365 -2.937 -0.070 RESID 73 (I): 2.503 ----- 2.290 1.091 ----- -0.028 RESID 74 (N): -3.629 ----- 0.062 -0.583 -2.701 0.005 RESID 75 (D): -5.740 ----- -0.986 -0.150 -1.822 -0.398 RESID 76 (W): -3.997 ----- 1.036 -0.021 ----- 0.724 RESID 77 (A): 1.931 ----- -0.262 -0.869 3.715 -1.022 RESID 78 (S): -3.824 ----- 3.225 0.229 -1.094 0.135 RESID 79 (I): -3.302 ----- -1.188 -1.050 0.127 0.968 RESID 80 (Y): -3.404 ----- -0.471 -0.181 -0.401 -0.023 RESID 81 (G): -1.264 ----- -1.455 -0.208 ----- -0.283 RESID 82 (V): -5.914 ----- 0.822 -1.543 -0.562 0.031 RESID 83 (V): -8.549 ----- 0.351 -0.419 ----- 0.579 RESID 84 (G): -3.780 ----- 0.167 1.235 ----- 0.607 RESID 85 (V): 2.466 ----- -1.384 -0.226 -0.468 0.699 RESID 86 (G): -0.648 ----- 0.149 -0.610 ----- 0.635 RESID 87 (Y): 3.722 ----- -1.464 -0.198 0.931 0.861 RESID 88 (G): 2.639 ----- 2.290 -0.080 ----- -0.903 RESID 89 (K): -16.147 ----- ----- -1.224 ----- 0.208 RESID 90 (F): ----- ----- ----- -1.115 ----- ----- RESID 91 (Q): -0.459 ----- 0.868 -0.537 -0.217 -0.576 RESID 92 (T): -4.987 ----- 0.813 -0.544 -1.506 0.021 RESID 93 (T): -2.466 ----- 0.656 -0.884 -0.603 -0.322 RESID 94 (E): -1.435 ----- 0.755 0.461 -2.909 -0.254 RESID 95 (Y): -3.818 ----- ----- -1.278 -1.584 -0.451 RESID 96 (P): ----- ----- ----- 0.281 -1.708 ----- RESID 97 (T): -6.618 ----- 0.424 -0.312 -1.472 -0.231 RESID 98 (Y): -2.765 ----- -0.142 -0.452 -1.586 -0.609 RESID 99 (K): -5.052 ----- -0.242 0.353 -2.014 -0.111 RESID 101 (D): 4.646 ----- -0.452 -0.006 -1.266 0.128 RESID 102 (T): -1.989 ----- -1.150 -3.116 0.105 -0.264 RESID 104 (D): 0.104 ----- -1.561 0.224 -0.167 0.189 RESID 105 (Y): -5.881 ----- -0.216 -0.724 -0.355 -0.259 RESID 106 (G): -1.244 ----- 0.190 0.334 ----- 0.349 RESID 107 (F): -1.525 ----- 1.636 1.515 -2.827 0.459 RESID 108 (S): 0.278 ----- -0.587 -0.927 -1.027 -0.221 RESID 109 (Y): -4.300 ----- -0.457 -2.266 -3.118 0.077 RESID 110 (G): -2.421 ----- 0.424 0.431 ----- 1.309 RESID 111 (A): -1.216 ----- -0.320 0.545 -0.827 0.395 RESID 112 (G): -0.077 ----- -1.596 0.983 ----- 0.032 RESID 113 (L): -3.623 ----- -0.131 -0.738 0.240 0.967 RESID 114 (Q): -2.888 ----- 1.602 -0.603 0.346 -0.105 RESID 115 (F): 4.661 ----- 1.187 -2.075 0.048 0.708 RESID 116 (N): -1.164 ----- ----- 0.506 1.748 0.561 RESID 117 (P): ----- ----- ----- 1.371 ----- ----- RESID 118 (M): -5.805 ----- -6.217 -3.469 3.154 -0.973 RESID 119 (E): 1.174 ----- 0.449 2.172 -1.820 0.901 RESID 120 (N): -5.968 ----- -0.050 -0.581 -0.236 -0.391 RESID 121 (V): 4.537 ----- 0.066 1.156 0.103 0.264 RESID 122 (A): 2.628 ----- -1.180 -0.548 0.588 -0.159 RESID 123 (L): -1.383 ----- -1.603 -0.532 -0.869 0.535 RESID 124 (D): 4.637 ----- -3.032 0.598 2.150 -0.022 RESID 125 (F): 1.332 ----- 0.514 -0.233 0.019 0.578 RESID 126 (S): 3.533 ----- -1.148 0.113 -0.566 1.009 RESID 127 (Y): -3.139 ----- -0.484 -2.255 2.384 -0.064 RESID 128 (E): 6.178 ----- -2.701 -0.589 -0.231 0.291 RESID 129 (Q): 2.113 ----- -1.333 -1.663 -2.230 0.632 RESID 130 (S): 0.933 ----- 0.588 -1.154 -0.689 -0.329 RESID 131 (R): 2.739 ----- -0.265 -0.339 -2.189 -1.027 RESID 132 (I): 4.332 ----- -0.437 -1.408 -1.127 0.392 RESID 133 (R): -2.476 ----- ----- 0.112 -1.953 0.294 RESID 135 (V): 1.419 ----- 0.003 0.051 -0.879 0.784 RESID 136 (D): -0.030 ----- 0.112 0.375 -2.480 -0.139 RESID 137 (V): -2.378 ----- -0.290 -0.315 -1.941 0.420 RESID 138 (G): 3.250 ----- -0.200 0.301 ----- -0.417 RESID 139 (T): 2.097 ----- -1.162 -0.525 -2.008 0.391 RESID 140 (W): -0.639 ----- 0.369 -0.513 1.242 0.147 RESID 141 (I): 0.255 ----- 0.293 -0.052 -0.329 0.935 RESID 142 (A): -1.367 ----- 0.044 0.016 -1.240 0.200 RESID 143 (G): 0.270 ----- 0.274 -0.370 ----- 1.040 RESID 144 (V): -4.839 ----- -1.225 -1.679 -0.491 0.302 RESID 145 (G): -4.264 ----- -0.246 1.905 ----- -0.111 RESID 146 (Y): -1.184 ----- -1.857 -1.892 0.062 -0.668 RESID 147 (R): 0.055 ----- -0.992 -2.141 0.448 -0.214 DATA CS_STAT_INFO N RMS: 3.905 ppm Count: 137 Average Difference: 0.936 +/- 3.806 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.333 ppm Count: 130 Average Difference: 0.179 +/- 1.326 ppm DATA CS_STAT_INFO CA RMS: 1.055 ppm Count: 143 Average Difference: 0.359 +/- 0.995 ppm DATA CS_STAT_INFO CB RMS: 1.523 ppm Count: 116 Average Difference: 0.787 +/- 1.310 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 137 Average Difference: -0.164 +/- 0.541 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (T): N 112.900 112.900 114.987 -2.087 RESID 2 (T): C 173.400 173.400 173.871 -0.471 RESID 2 (T): CA 60.600 60.600 61.285 -0.686 RESID 2 (T): CB 71.600 71.600 71.441 0.159 RESID 2 (T): H 8.280 8.280 8.139 0.141 RESID 3 (S): N 120.900 120.900 120.424 0.476 RESID 3 (S): C 175.500 175.500 173.202 2.298 RESID 3 (S): CA 56.500 56.500 57.285 -0.785 RESID 3 (S): CB 65.000 65.000 66.326 -1.327 RESID 3 (S): H 8.860 8.860 8.528 0.332 RESID 4 (T): N 116.800 116.800 119.819 -3.019 RESID 4 (T): C 174.500 174.500 172.770 1.730 RESID 4 (T): CA 60.900 60.900 61.372 -0.472 RESID 4 (T): CB 70.200 70.200 71.008 -0.808 RESID 4 (T): H 8.550 8.550 7.861 0.689 RESID 5 (V): N 128.800 128.800 126.233 2.567 RESID 5 (V): C 174.500 174.500 174.266 0.234 RESID 5 (V): CA 59.300 59.300 60.378 -1.078 RESID 5 (V): CB 33.500 33.500 34.361 -0.861 RESID 5 (V): H 8.590 8.590 7.856 0.734 RESID 6 (T): N 115.300 115.300 120.569 -5.269 RESID 6 (T): C 172.800 172.800 172.711 0.089 RESID 6 (T): CA 58.300 58.300 60.127 -1.827 RESID 6 (T): CB 70.500 70.500 71.714 -1.214 RESID 6 (T): H 8.700 8.700 8.022 0.678 RESID 7 (G): N 105.800 105.800 110.288 -4.488 RESID 7 (G): C 172.300 172.300 171.857 0.443 RESID 7 (G): CA 44.100 44.100 44.071 0.029 RESID 7 (G): H 8.610 8.610 8.228 0.382 RESID 8 (G): N 106.400 106.400 108.041 -1.641 RESID 8 (G): C 172.900 172.900 171.594 1.306 RESID 8 (G): CA 45.500 45.500 44.700 0.799 RESID 8 (G): H 9.000 9.000 8.202 0.798 RESID 9 (Y): N 121.000 121.000 121.144 -0.144 RESID 9 (Y): C 172.500 172.500 173.183 -0.683 RESID 9 (Y): CA 56.800 56.800 56.124 0.676 RESID 9 (Y): CB 40.500 40.500 42.469 -1.969 RESID 9 (Y): H 8.190 8.190 8.187 0.003 RESID 10 (A): N 126.600 126.600 127.266 -0.666 RESID 10 (A): C 174.200 174.200 174.819 -0.619 RESID 10 (A): CA 48.200 48.200 50.019 -1.819 RESID 10 (A): CB 22.200 22.200 22.947 -0.747 RESID 10 (A): H 6.970 6.970 7.868 -0.898 RESID 11 (Q): N 119.300 119.300 120.185 -0.885 RESID 11 (Q): C 175.300 175.300 175.168 0.132 RESID 11 (Q): CA 53.700 53.700 54.112 -0.412 RESID 11 (Q): CB 32.500 32.500 32.824 -0.324 RESID 11 (Q): H 8.290 8.290 8.229 0.061 RESID 12 (S): N 124.100 124.100 118.678 5.422 RESID 12 (S): C 172.500 172.500 173.265 -0.765 RESID 12 (S): CA 56.900 56.900 57.319 -0.419 RESID 12 (S): CB 63.600 63.600 65.530 -1.930 RESID 12 (S): H 9.220 9.220 8.793 0.427 RESID 13 (D): N 123.900 123.900 124.216 -0.316 RESID 13 (D): C 174.600 174.600 174.275 0.325 RESID 13 (D): CA 52.500 52.500 53.347 -0.847 RESID 13 (D): CB 41.900 41.900 44.431 -2.531 RESID 13 (D): H 9.080 9.080 8.509 0.571 RESID 14 (A): N 127.700 127.700 125.061 2.639 RESID 14 (A): C 176.000 176.000 177.043 -1.043 RESID 14 (A): CA 49.800 49.800 50.697 -0.897 RESID 14 (A): CB 19.400 19.400 20.926 -1.526 RESID 14 (A): H 8.550 8.550 8.374 0.176 RESID 15 (Q): N 122.400 122.400 126.026 -3.626 RESID 15 (Q): C 176.500 176.500 176.596 -0.096 RESID 15 (Q): CA 56.800 56.800 56.546 0.254 RESID 15 (Q): CB 27.900 27.900 29.172 -1.272 RESID 15 (Q): H 8.310 8.310 8.502 -0.192 RESID 16 (G): N 112.200 112.200 111.719 0.481 RESID 16 (G): C 174.400 174.400 173.561 0.839 RESID 16 (G): CA 44.900 44.900 44.756 0.144 RESID 16 (G): H 8.590 8.590 8.821 -0.231 RESID 17 (Q): N 119.300 119.300 120.420 -1.120 RESID 17 (Q): C 176.100 176.100 174.849 1.251 RESID 17 (Q): CA 54.600 54.600 54.780 -0.180 RESID 17 (Q): CB 28.400 28.400 30.610 -2.210 RESID 17 (Q): H 8.080 8.080 7.655 0.425 RESID 18 (M): N 119.800 119.800 120.783 -0.983 RESID 18 (M): C 175.400 175.400 175.565 -0.165 RESID 18 (M): CA 55.700 55.700 55.095 0.605 RESID 18 (M): CB 31.800 31.800 33.991 -2.191 RESID 18 (M): H 8.370 8.370 8.362 0.008 RESID 19 (N): N 117.900 117.900 118.601 -0.701 RESID 19 (N): C 174.400 174.400 174.366 0.034 RESID 19 (N): CA 52.300 52.300 53.465 -1.165 RESID 19 (N): CB 39.400 39.400 38.521 0.879 RESID 19 (N): H 7.990 7.990 8.495 -0.505 RESID 20 (K): N 120.800 120.800 125.300 -4.500 RESID 20 (K): C 176.300 176.300 175.306 0.994 RESID 20 (K): CA 55.700 55.700 56.898 -1.198 RESID 20 (K): CB 31.900 31.900 33.535 -1.635 RESID 20 (K): H 8.340 8.340 8.316 0.024 RESID 21 (M): N 120.000 120.000 120.744 -0.744 RESID 21 (M): C 175.000 175.000 175.010 -0.010 RESID 21 (M): CA 54.500 54.500 54.337 0.163 RESID 21 (M): CB 34.600 34.600 37.225 -2.625 RESID 21 (M): H 8.480 8.480 8.010 0.470 RESID 22 (G): N 110.900 110.900 107.352 3.548 RESID 22 (G): C 175.000 175.000 171.902 3.098 RESID 22 (G): CA 43.600 43.600 44.007 -0.407 RESID 22 (G): H 8.370 8.370 8.171 0.199 RESID 23 (G): N 110.600 110.600 108.648 1.952 RESID 23 (G): C 172.400 172.400 171.325 1.075 RESID 23 (G): CA 45.900 45.900 44.180 1.720 RESID 23 (G): H 8.200 8.200 7.621 0.579 RESID 24 (F): N 121.900 121.900 116.536 5.364 RESID 24 (F): C 169.600 169.600 174.445 -4.845 RESID 24 (F): CA 54.600 54.600 56.227 -1.627 RESID 24 (F): CB 43.000 43.000 43.071 -0.071 RESID 24 (F): H 9.310 9.310 8.258 1.052 RESID 25 (N): N 117.900 117.900 118.470 -0.570 RESID 25 (N): C 172.100 172.100 173.513 -1.413 RESID 25 (N): CA 50.600 50.600 52.210 -1.610 RESID 25 (N): CB 42.100 42.100 42.017 0.083 RESID 25 (N): H 8.390 8.390 8.694 -0.304 RESID 26 (L): N 125.500 125.500 124.174 1.326 RESID 26 (L): C 175.400 175.400 174.670 0.730 RESID 26 (L): CA 53.100 53.100 53.711 -0.611 RESID 26 (L): CB 46.200 46.200 45.790 0.410 RESID 26 (L): H 9.260 9.260 7.438 1.822 RESID 27 (K): N 117.600 117.600 124.049 -6.449 RESID 27 (K): C 174.700 174.700 175.142 -0.442 RESID 27 (K): CA 55.000 55.000 54.255 0.745 RESID 27 (K): CB 36.300 36.300 36.206 0.094 RESID 27 (K): H 8.770 8.770 8.353 0.417 RESID 28 (Y): N 120.700 120.700 123.948 -3.248 RESID 28 (Y): C 172.300 172.300 173.549 -1.249 RESID 28 (Y): CA 55.700 55.700 56.813 -1.113 RESID 28 (Y): CB 41.600 41.600 42.695 -1.095 RESID 28 (Y): H 8.330 8.330 8.412 -0.082 RESID 29 (R): N 129.600 129.600 127.278 2.322 RESID 29 (R): C 172.500 172.500 173.840 -1.340 RESID 29 (R): CA 52.700 52.700 53.923 -1.223 RESID 29 (R): CB 33.900 33.900 34.743 -0.843 RESID 29 (R): H 8.700 8.700 7.628 1.072 RESID 30 (Y): N 126.300 126.300 126.712 -0.412 RESID 30 (Y): C 174.800 174.800 173.414 1.386 RESID 30 (Y): CA 56.500 56.500 57.249 -0.749 RESID 30 (Y): CB 42.000 42.000 42.514 -0.514 RESID 30 (Y): H 8.820 8.820 8.140 0.680 RESID 31 (E): N 128.000 128.000 124.370 3.630 RESID 31 (E): C 174.200 174.200 174.087 0.113 RESID 31 (E): CA 54.500 54.500 54.279 0.221 RESID 31 (E): CB 31.900 31.900 34.472 -2.572 RESID 31 (E): H 8.190 8.190 7.463 0.727 RESID 32 (E): N 121.200 121.200 122.491 -1.291 RESID 32 (E): C 176.600 176.600 175.712 0.888 RESID 32 (E): CA 54.100 54.100 55.557 -1.457 RESID 32 (E): CB 29.900 29.900 30.955 -1.055 RESID 32 (E): H 8.990 8.990 8.565 0.425 RESID 33 (D): N 120.900 120.900 124.011 -3.111 RESID 33 (D): C 176.700 176.700 177.172 -0.472 RESID 33 (D): CA 55.400 55.400 56.417 -1.017 RESID 33 (D): CB 39.800 39.800 41.059 -1.258 RESID 33 (D): H 8.510 8.510 8.454 0.056 RESID 34 (N): N 114.600 114.600 115.173 -0.573 RESID 34 (N): C 174.100 174.100 174.013 0.087 RESID 34 (N): CA 53.100 53.100 53.426 -0.326 RESID 34 (N): CB 37.400 37.400 39.180 -1.780 RESID 34 (N): H 8.370 8.370 8.136 0.234 RESID 35 (S): N 112.400 112.400 114.317 -1.917 RESID 35 (S): CA 54.000 54.000 55.549 -1.549 RESID 35 (S): CB 64.400 64.400 63.961 0.439 RESID 35 (S): H 7.140 7.140 7.815 -0.675 RESID 36 (P): CA 62.900 62.900 62.830 0.070 RESID 36 (P): CB 31.200 31.200 32.259 -1.059 RESID 37 (L): N 122.800 122.800 123.566 -0.766 RESID 37 (L): C 176.200 176.200 176.230 -0.030 RESID 37 (L): CA 53.500 53.500 54.218 -0.718 RESID 37 (L): CB 43.100 43.100 45.381 -2.281 RESID 37 (L): H 7.840 7.840 8.032 -0.192 RESID 38 (G): N 116.500 116.500 113.091 3.409 RESID 38 (G): C 172.700 172.700 172.244 0.456 RESID 38 (G): CA 44.300 44.300 44.527 -0.227 RESID 38 (G): H 8.970 8.970 8.142 0.828 RESID 39 (V): N 116.200 116.200 126.022 -9.822 RESID 39 (V): C 171.700 171.700 173.719 -2.019 RESID 39 (V): CA 58.700 58.700 60.426 -1.726 RESID 39 (V): CB 35.400 35.400 35.062 0.338 RESID 39 (V): H 7.880 7.880 7.640 0.240 RESID 40 (I): N 124.500 124.500 128.703 -4.203 RESID 40 (I): C 171.600 171.600 174.527 -2.927 RESID 40 (I): CA 58.200 58.200 59.413 -1.213 RESID 40 (I): CB 43.700 43.700 41.327 2.373 RESID 40 (I): H 9.050 9.050 8.201 0.849 RESID 41 (G): N 111.400 111.400 113.390 -1.990 RESID 41 (G): C 171.900 171.900 172.196 -0.296 RESID 41 (G): CA 42.800 42.800 43.812 -1.012 RESID 41 (G): H 8.850 8.850 8.428 0.422 RESID 42 (S): N 116.500 116.500 120.292 -3.792 RESID 42 (S): C 171.900 171.900 173.130 -1.230 RESID 42 (S): CA 55.900 55.900 55.608 0.292 RESID 42 (S): CB 62.300 62.300 65.583 -3.283 RESID 42 (S): H 9.080 9.080 8.116 0.964 RESID 43 (F): N 128.900 128.900 123.666 5.234 RESID 43 (F): C 172.600 172.600 174.689 -2.089 RESID 43 (F): CA 55.800 55.800 55.173 0.627 RESID 43 (F): CB 42.700 42.700 41.487 1.213 RESID 43 (F): H 9.170 9.170 7.875 1.295 RESID 44 (T): N 126.300 126.300 120.449 5.851 RESID 44 (T): C 171.100 171.100 173.154 -2.054 RESID 44 (T): CA 60.000 60.000 61.711 -1.711 RESID 44 (T): CB 69.700 69.700 71.300 -1.600 RESID 44 (T): H 8.710 8.710 8.946 -0.236 RESID 45 (Y): N 125.400 125.400 129.580 -4.180 RESID 45 (Y): C 173.800 173.800 173.690 0.110 RESID 45 (Y): CA 55.400 55.400 55.645 -0.245 RESID 45 (Y): CB 40.700 40.700 41.110 -0.410 RESID 45 (Y): H 8.080 8.080 8.696 -0.616 RESID 46 (T): N 117.200 117.200 124.601 -7.401 RESID 46 (T): C 171.600 171.600 172.336 -0.736 RESID 46 (T): CA 58.500 58.500 60.882 -2.382 RESID 46 (T): CB 71.100 71.100 71.654 -0.554 RESID 46 (T): H 8.500 8.500 8.447 0.052 RESID 47 (E): N 111.600 111.600 123.519 -11.919 RESID 47 (E): CA 54.100 54.100 54.050 0.050 RESID 47 (E): CB 32.100 32.100 33.649 -1.549 RESID 47 (E): H 8.130 8.130 8.629 -0.499 RESID 48 (K): CA 55.900 55.900 56.334 -0.434 RESID 49 (S): N 123.300 123.300 119.312 3.988 RESID 49 (S): C 174.100 174.100 173.398 0.702 RESID 49 (S): CA 58.000 58.000 57.581 0.419 RESID 49 (S): CB 63.700 63.700 64.127 -0.427 RESID 49 (S): H 8.880 8.880 8.404 0.476 RESID 50 (R): N 123.700 123.700 124.781 -1.081 RESID 50 (R): C 176.100 176.100 175.621 0.479 RESID 50 (R): CA 55.900 55.900 55.037 0.863 RESID 50 (R): CB 30.600 30.600 33.099 -2.499 RESID 50 (R): H 8.530 8.530 8.388 0.142 RESID 51 (T): N 115.100 115.100 113.929 1.171 RESID 51 (T): C 174.400 174.400 174.836 -0.436 RESID 51 (T): CA 61.100 61.100 61.637 -0.537 RESID 51 (T): CB 69.200 69.200 69.521 -0.321 RESID 51 (T): H 8.200 8.200 8.242 -0.042 RESID 52 (A): N 126.300 126.300 127.043 -0.743 RESID 52 (A): C 178.100 178.100 176.622 1.478 RESID 52 (A): CA 52.000 52.000 51.528 0.472 RESID 52 (A): CB 18.800 18.800 19.843 -1.043 RESID 52 (A): H 8.400 8.400 8.380 0.020 RESID 53 (S): N 115.000 115.000 118.108 -3.108 RESID 53 (S): C 174.800 174.800 175.681 -0.881 RESID 53 (S): CA 58.500 58.500 58.750 -0.250 RESID 53 (S): CB 62.500 62.500 63.621 -1.121 RESID 53 (S): H 8.260 8.260 8.708 -0.448 RESID 54 (S): N 116.700 116.700 118.096 -1.396 RESID 54 (S): C 175.000 175.000 175.823 -0.823 RESID 54 (S): CA 58.300 58.300 59.722 -1.422 RESID 54 (S): CB 62.700 62.700 63.380 -0.680 RESID 54 (S): H 8.020 8.020 8.304 -0.284 RESID 55 (G): N 110.700 110.700 107.735 2.965 RESID 55 (G): C 173.700 173.700 173.129 0.571 RESID 55 (G): CA 44.700 44.700 44.392 0.307 RESID 55 (G): H 8.180 8.180 7.981 0.199 RESID 56 (D): N 120.500 120.500 120.481 0.019 RESID 56 (D): C 175.500 175.500 175.233 0.267 RESID 56 (D): CA 53.700 53.700 53.586 0.115 RESID 56 (D): CB 40.500 40.500 41.123 -0.623 RESID 56 (D): H 7.840 7.840 7.846 -0.006 RESID 57 (Y): N 120.800 120.800 123.995 -3.195 RESID 57 (Y): C 175.500 175.500 175.352 0.148 RESID 57 (Y): CA 57.100 57.100 57.505 -0.405 RESID 57 (Y): CB 37.900 37.900 40.070 -2.170 RESID 57 (Y): H 8.070 8.070 8.422 -0.352 RESID 58 (N): N 121.200 121.200 122.166 -0.966 RESID 58 (N): C 173.900 173.900 174.558 -0.658 RESID 58 (N): CA 52.500 52.500 52.689 -0.189 RESID 58 (N): CB 39.100 39.100 40.119 -1.019 RESID 58 (N): H 8.190 8.190 8.696 -0.506 RESID 59 (K): N 120.700 120.700 126.555 -5.855 RESID 59 (K): C 171.600 171.600 175.127 -3.527 RESID 59 (K): CA 55.200 55.200 56.397 -1.197 RESID 59 (K): CB 33.800 33.800 32.856 0.944 RESID 59 (K): H 8.110 8.110 8.346 -0.236 RESID 60 (N): N 122.100 122.100 124.528 -2.428 RESID 60 (N): C 175.200 175.200 173.859 1.341 RESID 60 (N): CA 51.800 51.800 52.328 -0.528 RESID 60 (N): CB 39.800 39.800 42.241 -2.441 RESID 60 (N): H 8.270 8.270 8.577 -0.307 RESID 61 (Q): N 119.800 119.800 121.431 -1.631 RESID 61 (Q): C 173.400 173.400 173.244 0.156 RESID 61 (Q): CA 54.400 54.400 54.511 -0.111 RESID 61 (Q): CB 34.900 34.900 32.968 1.932 RESID 61 (Q): H 8.470 8.470 8.552 -0.082 RESID 62 (Y): N 122.900 122.900 123.374 -0.474 RESID 62 (Y): C 171.500 171.500 172.900 -1.400 RESID 62 (Y): CA 56.400 56.400 56.292 0.108 RESID 62 (Y): CB 39.800 39.800 42.467 -2.667 RESID 62 (Y): H 8.550 8.550 8.074 0.476 RESID 63 (Y): N 123.100 123.100 124.385 -1.285 RESID 63 (Y): C 174.000 174.000 174.382 -0.382 RESID 63 (Y): CA 54.300 54.300 55.099 -0.799 RESID 63 (Y): CB 41.400 41.400 42.066 -0.666 RESID 63 (Y): H 8.270 8.270 7.699 0.571 RESID 64 (G): N 106.200 106.200 109.130 -2.930 RESID 64 (G): C 174.200 174.200 172.123 2.077 RESID 64 (G): CA 44.200 44.200 44.239 -0.039 RESID 64 (G): H 8.580 8.580 8.591 -0.011 RESID 65 (I): N 127.900 127.900 120.501 7.399 RESID 65 (I): C 174.400 174.400 174.659 -0.259 RESID 65 (I): CA 59.700 59.700 58.960 0.740 RESID 65 (I): CB 39.300 39.300 41.035 -1.735 RESID 65 (I): H 8.940 8.940 8.545 0.395 RESID 66 (T): N 115.300 115.300 115.345 -0.045 RESID 66 (T): C 172.500 172.500 173.382 -0.882 RESID 66 (T): CA 58.400 58.400 59.748 -1.348 RESID 66 (T): CB 72.900 72.900 72.349 0.551 RESID 66 (T): H 8.750 8.750 8.613 0.137 RESID 67 (A): N 119.100 119.100 121.622 -2.522 RESID 67 (A): C 176.500 176.500 175.243 1.257 RESID 67 (A): CA 51.400 51.400 51.339 0.061 RESID 67 (A): CB 22.100 22.100 22.640 -0.540 RESID 67 (A): H 9.240 9.240 8.600 0.640 RESID 68 (G): N 104.300 104.300 107.201 -2.901 RESID 68 (G): CA 45.600 45.600 43.597 2.003 RESID 68 (G): H 8.830 8.830 8.116 0.714 RESID 69 (P): CA 61.000 61.000 61.977 -0.977 RESID 69 (P): CB 32.600 32.600 32.947 -0.347 RESID 70 (A): N 120.000 120.000 120.360 -0.360 RESID 70 (A): C 175.200 175.200 175.389 -0.189 RESID 70 (A): CA 49.300 49.300 51.080 -1.780 RESID 70 (A): CB 20.800 20.800 22.634 -1.834 RESID 70 (A): H 7.760 7.760 7.801 -0.041 RESID 71 (Y): N 125.400 125.400 120.665 4.735 RESID 71 (Y): C 173.900 173.900 174.939 -1.039 RESID 71 (Y): CA 55.700 55.700 57.338 -1.638 RESID 71 (Y): CB 41.500 41.500 42.477 -0.977 RESID 71 (Y): H 9.640 9.640 8.899 0.741 RESID 72 (R): N 131.000 131.000 126.302 4.698 RESID 72 (R): C 173.900 173.900 174.791 -0.891 RESID 72 (R): CA 55.700 55.700 55.359 0.341 RESID 72 (R): CB 29.300 29.300 31.623 -2.323 RESID 72 (R): H 8.780 8.780 8.760 0.020 RESID 73 (I): N 129.200 129.200 126.864 2.336 RESID 73 (I): C 176.200 176.200 175.551 0.649 RESID 73 (I): CA 62.500 62.500 60.047 2.453 RESID 73 (I): H 8.380 8.380 8.627 -0.247 RESID 74 (N): N 114.600 114.600 124.355 -9.755 RESID 74 (N): C 174.600 174.600 174.937 -0.337 RESID 74 (N): CA 51.600 51.600 55.383 -3.783 RESID 74 (N): CB 36.700 36.700 37.028 -0.328 RESID 74 (N): H 7.870 7.870 8.832 -0.962 RESID 75 (D): N 113.700 113.700 122.071 -8.371 RESID 75 (D): C 175.500 175.500 176.806 -1.306 RESID 75 (D): CA 56.400 56.400 53.691 2.709 RESID 75 (D): CB 39.500 39.500 41.103 -1.603 RESID 75 (D): H 8.270 8.270 8.032 0.238 RESID 76 (W): N 113.500 113.500 121.775 -8.275 RESID 76 (W): C 176.100 176.100 176.691 -0.591 RESID 76 (W): CA 55.500 55.500 58.441 -2.941 RESID 76 (W): H 7.960 7.960 8.006 -0.046 RESID 77 (A): N 124.400 124.400 121.853 2.547 RESID 77 (A): C 175.300 175.300 176.899 -1.599 RESID 77 (A): CA 51.600 51.600 52.652 -1.052 RESID 77 (A): CB 21.200 21.200 20.132 1.068 RESID 77 (A): H 7.670 7.670 7.920 -0.250 RESID 78 (S): N 113.500 113.500 115.415 -1.915 RESID 78 (S): C 176.100 176.100 173.870 2.230 RESID 78 (S): CA 57.000 57.000 56.692 0.308 RESID 78 (S): CB 64.900 64.900 66.292 -1.392 RESID 78 (S): H 8.010 8.010 8.057 -0.047 RESID 79 (I): N 120.000 120.000 115.975 4.025 RESID 79 (I): C 172.300 172.300 174.150 -1.850 RESID 79 (I): CA 58.000 58.000 59.483 -1.483 RESID 79 (I): CB 41.900 41.900 41.933 -0.033 RESID 79 (I): H 8.950 8.950 8.317 0.633 RESID 80 (Y): N 119.800 119.800 119.930 -0.130 RESID 80 (Y): C 172.900 172.900 173.775 -0.875 RESID 80 (Y): CA 55.500 55.500 55.865 -0.365 RESID 80 (Y): CB 40.900 40.900 41.364 -0.464 RESID 80 (Y): H 8.220 8.220 8.496 -0.276 RESID 81 (G): N 105.500 105.500 106.848 -1.348 RESID 81 (G): C 170.700 170.700 172.436 -1.736 RESID 81 (G): CA 43.800 43.800 44.061 -0.261 RESID 81 (G): H 7.970 7.970 8.297 -0.327 RESID 82 (V): N 110.800 110.800 116.943 -6.143 RESID 82 (V): C 174.200 174.200 173.827 0.373 RESID 82 (V): CA 57.900 57.900 59.217 -1.317 RESID 82 (V): CB 35.100 35.100 35.356 -0.256 RESID 82 (V): H 8.430 8.430 8.551 -0.121 RESID 83 (V): N 112.800 112.800 120.374 -7.574 RESID 83 (V): C 174.500 174.500 175.359 -0.859 RESID 83 (V): CA 58.700 58.700 59.966 -1.266 RESID 83 (V): H 8.820 8.820 8.318 0.502 RESID 84 (G): N 108.200 108.200 110.811 -2.611 RESID 84 (G): C 171.200 171.200 171.410 -0.210 RESID 84 (G): CA 46.400 46.400 45.270 1.130 RESID 84 (G): H 8.450 8.450 8.497 -0.047 RESID 85 (V): N 121.700 121.700 119.548 2.152 RESID 85 (V): C 172.400 172.400 173.945 -1.545 RESID 85 (V): CA 59.100 59.100 59.495 -0.395 RESID 85 (V): CB 35.600 35.600 36.058 -0.458 RESID 85 (V): H 8.730 8.730 8.179 0.551 RESID 86 (G): N 113.200 113.200 114.902 -1.702 RESID 86 (G): C 171.900 171.900 171.778 0.122 RESID 86 (G): CA 43.000 43.000 43.878 -0.878 RESID 86 (G): H 8.850 8.850 8.406 0.444 RESID 87 (Y): N 122.800 122.800 117.838 4.962 RESID 87 (Y): C 173.600 173.600 173.672 -0.072 RESID 87 (Y): CA 55.400 55.400 54.398 1.002 RESID 87 (Y): CB 42.300 42.300 41.450 0.849 RESID 87 (Y): H 9.040 9.040 8.119 0.921 RESID 88 (G): N 111.800 111.800 107.918 3.882 RESID 88 (G): C 174.100 174.100 172.439 1.661 RESID 88 (G): CA 44.100 44.100 44.329 -0.229 RESID 88 (G): H 7.890 7.890 8.765 -0.875 RESID 89 (K): N 106.400 106.400 122.015 -15.615 RESID 89 (K): CA 54.300 54.300 54.389 -0.089 RESID 89 (K): H 8.610 8.610 8.427 0.183 RESID 90 (F): CA 54.900 54.900 55.824 -0.924 RESID 91 (Q): N 121.600 121.600 121.573 0.027 RESID 91 (Q): C 175.900 175.900 175.170 0.730 RESID 91 (Q): CA 55.000 55.000 55.174 -0.174 RESID 91 (Q): CB 29.500 29.500 30.511 -1.011 RESID 91 (Q): H 8.270 8.270 8.763 -0.493 RESID 92 (T): N 116.500 116.500 119.010 -2.510 RESID 92 (T): C 174.400 174.400 173.954 0.446 RESID 92 (T): CA 60.600 60.600 61.229 -0.629 RESID 92 (T): CB 69.100 69.100 71.004 -1.904 RESID 92 (T): H 8.400 8.400 8.298 0.102 RESID 93 (T): N 115.600 115.600 118.714 -3.114 RESID 93 (T): C 174.400 174.400 173.525 0.875 RESID 93 (T): CA 61.300 61.300 62.394 -1.094 RESID 93 (T): CB 68.700 68.700 69.216 -0.516 RESID 93 (T): H 8.040 8.040 8.415 -0.375 RESID 94 (E): N 122.800 122.800 124.341 -1.541 RESID 94 (E): C 175.500 175.500 174.600 0.900 RESID 94 (E): CA 56.500 56.500 56.536 -0.036 RESID 94 (E): CB 29.100 29.100 31.183 -2.083 RESID 94 (E): H 8.290 8.290 8.654 -0.364 RESID 95 (Y): N 119.700 119.700 124.740 -5.040 RESID 95 (Y): CA 55.100 55.100 56.144 -1.044 RESID 95 (Y): CB 37.600 37.600 38.881 -1.281 RESID 95 (Y): H 7.850 7.850 8.527 -0.677 RESID 96 (P): CA 63.400 63.400 62.819 0.581 RESID 96 (P): CB 30.900 30.900 32.305 -1.405 RESID 97 (T): N 112.000 112.000 119.928 -7.928 RESID 97 (T): C 174.100 174.100 173.692 0.408 RESID 97 (T): CA 61.600 61.600 62.183 -0.583 RESID 97 (T): CB 68.800 68.800 70.344 -1.544 RESID 97 (T): H 7.880 7.880 8.506 -0.626 RESID 98 (Y): N 121.600 121.600 123.391 -1.791 RESID 98 (Y): C 175.000 175.000 173.619 1.381 RESID 98 (Y): CA 57.200 57.200 56.723 0.477 RESID 98 (Y): CB 37.800 37.800 39.818 -2.018 RESID 98 (Y): H 7.940 7.940 7.878 0.062 RESID 99 (K): N 122.800 122.800 121.632 1.168 RESID 99 (K): C 175.800 175.800 175.721 0.079 RESID 99 (K): CA 55.600 55.600 55.782 -0.182 RESID 99 (K): CB 32.100 32.100 32.422 -0.322 RESID 99 (K): H 7.990 7.990 8.407 -0.417 RESID 101 (D): N 122.400 122.400 119.643 2.757 RESID 101 (D): C 175.900 175.900 175.923 -0.023 RESID 101 (D): CA 53.700 53.700 53.343 0.357 RESID 101 (D): CB 40.700 40.700 41.656 -0.956 RESID 101 (D): H 8.360 8.360 8.136 0.224 RESID 102 (T): N 115.300 115.300 114.232 1.068 RESID 102 (T): C 173.600 173.600 174.852 -1.252 RESID 102 (T): CA 61.300 61.300 62.424 -1.124 RESID 102 (T): CB 69.200 69.200 69.120 0.080 RESID 102 (T): H 8.270 8.270 8.073 0.197 RESID 104 (D): N 121.400 121.400 122.492 -1.092 RESID 104 (D): C 172.900 172.900 174.518 -1.618 RESID 104 (D): CA 53.400 53.400 53.038 0.362 RESID 104 (D): CB 43.000 43.000 42.206 0.794 RESID 104 (D): H 8.140 8.140 8.051 0.089 RESID 105 (Y): N 116.000 116.000 123.740 -7.740 RESID 105 (Y): C 176.100 176.100 175.457 0.643 RESID 105 (Y): CA 55.800 55.800 56.390 -0.590 RESID 105 (Y): CB 41.200 41.200 42.474 -1.274 RESID 105 (Y): H 8.360 8.360 8.343 0.017 RESID 106 (G): N 107.800 107.800 107.673 0.127 RESID 106 (G): C 172.100 172.100 171.916 0.184 RESID 106 (G): CA 44.200 44.200 44.173 0.027 RESID 106 (G): H 9.030 9.030 8.607 0.423 RESID 107 (F): N 120.500 120.500 118.431 2.069 RESID 107 (F): C 175.300 175.300 174.532 0.768 RESID 107 (F): CA 57.300 57.300 56.667 0.633 RESID 107 (F): CB 40.000 40.000 43.074 -3.074 RESID 107 (F): H 8.720 8.720 8.378 0.342 RESID 108 (S): N 121.500 121.500 115.878 5.622 RESID 108 (S): C 171.500 171.500 172.625 -1.125 RESID 108 (S): CA 55.900 55.900 56.800 -0.900 RESID 108 (S): CB 65.500 65.500 66.137 -0.637 RESID 108 (S): H 7.880 7.880 8.767 -0.887 RESID 109 (Y): N 117.900 117.900 126.437 -8.537 RESID 109 (Y): C 173.100 173.100 173.640 -0.540 RESID 109 (Y): CA 55.100 55.100 56.330 -1.230 RESID 109 (Y): CB 39.500 39.500 42.958 -3.458 RESID 109 (Y): H 8.510 8.510 8.723 -0.213 RESID 110 (G): N 105.900 105.900 109.285 -3.385 RESID 110 (G): C 171.400 171.400 170.998 0.402 RESID 110 (G): CA 45.800 45.800 45.247 0.553 RESID 110 (G): H 8.810 8.810 7.624 1.186 RESID 111 (A): N 118.900 118.900 119.891 -0.991 RESID 111 (A): C 174.400 174.400 174.799 -0.399 RESID 111 (A): CA 50.700 50.700 50.553 0.147 RESID 111 (A): CB 21.800 21.800 22.570 -0.770 RESID 111 (A): H 8.140 8.140 7.757 0.383 RESID 112 (G): N 105.500 105.500 104.985 0.515 RESID 112 (G): C 169.600 169.600 171.511 -1.911 RESID 112 (G): CA 44.900 44.900 44.894 0.006 RESID 112 (G): H 7.640 7.640 7.660 -0.020 RESID 113 (L): N 115.900 115.900 114.424 1.476 RESID 113 (L): C 174.800 174.800 174.413 0.387 RESID 113 (L): CA 52.300 52.300 53.084 -0.784 RESID 113 (L): CB 46.200 46.200 45.499 0.701 RESID 113 (L): H 8.830 8.830 8.462 0.368 RESID 114 (Q): N 115.500 115.500 121.193 -5.693 RESID 114 (Q): C 176.500 176.500 174.762 1.738 RESID 114 (Q): CA 53.400 53.400 54.334 -0.934 RESID 114 (Q): CB 32.900 32.900 32.188 0.712 RESID 114 (Q): H 7.780 7.780 8.183 -0.403 RESID 115 (F): N 126.100 126.100 124.212 1.888 RESID 115 (F): C 175.300 175.300 172.841 2.459 RESID 115 (F): CA 54.800 54.800 55.440 -0.640 RESID 115 (F): CB 42.800 42.800 41.964 0.836 RESID 115 (F): H 9.630 9.630 8.327 1.303 RESID 116 (N): N 119.800 119.800 117.366 2.434 RESID 116 (N): CA 50.900 50.900 51.425 -0.525 RESID 116 (N): CB 40.400 40.400 39.945 0.455 RESID 116 (N): H 9.430 9.430 8.622 0.808 RESID 117 (P): CA 63.700 63.700 62.241 1.459 RESID 118 (M): N 110.600 110.600 115.767 -5.167 RESID 118 (M): C 170.200 170.200 174.991 -4.791 RESID 118 (M): CA 53.800 53.800 56.638 -2.838 RESID 118 (M): CB 35.600 35.600 30.711 4.889 RESID 118 (M): H 7.240 7.240 7.866 -0.626 RESID 119 (E): N 120.000 120.000 118.566 1.434 RESID 119 (E): C 176.500 176.500 176.182 0.318 RESID 119 (E): CA 58.900 58.900 54.572 4.328 RESID 119 (E): CB 28.200 28.200 30.892 -2.692 RESID 119 (E): H 8.950 8.950 8.244 0.706 RESID 120 (N): N 112.000 112.000 117.861 -5.861 RESID 120 (N): C 174.500 174.500 174.363 0.137 RESID 120 (N): CA 53.000 53.000 53.762 -0.762 RESID 120 (N): CB 38.300 38.300 38.952 -0.652 RESID 120 (N): H 8.300 8.300 8.575 -0.275 RESID 121 (V): N 118.000 118.000 118.595 -0.595 RESID 121 (V): C 174.400 174.400 174.275 0.125 RESID 121 (V): CA 60.300 60.300 60.242 0.058 RESID 121 (V): CB 34.900 34.900 34.113 0.787 RESID 121 (V): H 7.540 7.540 7.379 0.161 RESID 122 (A): N 126.100 126.100 127.372 -1.272 RESID 122 (A): C 174.900 174.900 174.973 -0.073 RESID 122 (A): CA 49.300 49.300 49.735 -0.435 RESID 122 (A): CB 22.800 22.800 22.925 -0.125 RESID 122 (A): H 8.130 8.130 8.470 -0.340 RESID 123 (L): N 119.800 119.800 120.311 -0.511 RESID 123 (L): C 174.300 174.300 175.241 -0.941 RESID 123 (L): CA 53.200 53.200 52.491 0.709 RESID 123 (L): CB 43.900 43.900 44.583 -0.683 RESID 123 (L): H 8.890 8.890 7.985 0.905 RESID 124 (D): N 126.600 126.600 119.704 6.896 RESID 124 (D): C 171.900 171.900 174.968 -3.068 RESID 124 (D): CA 53.500 53.500 52.136 1.364 RESID 124 (D): CB 47.000 47.000 43.141 3.859 RESID 124 (D): H 8.480 8.480 8.154 0.326 RESID 125 (F): N 123.000 123.000 122.067 0.933 RESID 125 (F): C 173.800 173.800 174.815 -1.015 RESID 125 (F): CA 55.300 55.300 56.468 -1.168 RESID 125 (F): CB 42.300 42.300 42.717 -0.417 RESID 125 (F): H 8.590 8.590 8.358 0.232 RESID 126 (S): N 118.700 118.700 115.509 3.191 RESID 126 (S): C 171.300 171.300 172.286 -0.986 RESID 126 (S): CA 57.800 57.800 57.655 0.145 RESID 126 (S): CB 66.600 66.600 66.800 -0.200 RESID 126 (S): H 9.280 9.280 8.038 1.242 RESID 127 (Y): N 117.900 117.900 121.114 -3.214 RESID 127 (Y): C 174.100 174.100 175.157 -1.057 RESID 127 (Y): CA 54.800 54.800 56.852 -2.051 RESID 127 (Y): CB 42.200 42.200 40.165 2.035 RESID 127 (Y): H 8.390 8.390 8.452 -0.062 RESID 128 (E): N 129.900 129.900 122.409 7.491 RESID 128 (E): C 172.200 172.200 174.734 -2.534 RESID 128 (E): CA 53.700 53.700 54.907 -1.207 RESID 128 (E): CB 33.400 33.400 33.813 -0.413 RESID 128 (E): H 8.430 8.430 8.382 0.048 RESID 129 (Q): N 127.300 127.300 125.467 1.833 RESID 129 (Q): C 173.600 173.600 173.836 -0.236 RESID 129 (Q): CA 53.000 53.000 54.547 -1.547 RESID 129 (Q): CB 31.000 31.000 32.916 -1.916 RESID 129 (Q): H 9.160 9.160 8.675 0.485 RESID 130 (S): N 118.300 118.300 120.024 -1.724 RESID 130 (S): C 173.700 173.700 172.635 1.065 RESID 130 (S): CA 56.100 56.100 57.175 -1.075 RESID 130 (S): CB 65.800 65.800 65.711 0.089 RESID 130 (S): H 8.410 8.410 8.759 -0.349 RESID 131 (R): N 126.500 126.500 125.330 1.170 RESID 131 (R): C 174.600 174.600 174.754 -0.154 RESID 131 (R): CA 54.900 54.900 55.018 -0.118 RESID 131 (R): CB 30.600 30.600 32.817 -2.217 RESID 131 (R): H 7.610 7.610 8.576 -0.966 RESID 132 (I): N 129.200 129.200 124.913 4.287 RESID 132 (I): C 175.200 175.200 174.836 0.364 RESID 132 (I): CA 58.600 58.600 59.862 -1.262 RESID 132 (I): CB 38.300 38.300 40.504 -2.204 RESID 132 (I): H 8.680 8.680 8.392 0.288 RESID 133 (R): N 126.800 126.800 130.653 -3.853 RESID 133 (R): CA 57.700 57.700 57.788 -0.088 RESID 133 (R): CB 27.200 27.200 28.691 -1.491 RESID 133 (R): H 9.310 9.310 9.172 0.138 RESID 135 (V): N 124.000 124.000 123.688 0.312 RESID 135 (V): C 174.500 174.500 174.625 -0.125 RESID 135 (V): CA 61.400 61.400 61.117 0.283 RESID 135 (V): CB 32.200 32.200 32.597 -0.397 RESID 135 (V): H 8.130 8.130 7.383 0.747 RESID 136 (D): N 127.200 127.200 128.344 -1.144 RESID 136 (D): C 175.000 175.000 174.241 0.759 RESID 136 (D): CA 53.700 53.700 53.275 0.425 RESID 136 (D): CB 40.800 40.800 43.390 -2.590 RESID 136 (D): H 8.070 8.070 8.132 -0.062 RESID 137 (V): N 124.400 124.400 126.422 -2.022 RESID 137 (V): C 174.800 174.800 173.680 1.120 RESID 137 (V): CA 60.200 60.200 59.124 1.076 RESID 137 (V): CB 32.400 32.400 35.435 -3.035 RESID 137 (V): H 8.680 8.680 8.318 0.362 RESID 138 (G): N 117.600 117.600 115.484 2.116 RESID 138 (G): C 172.700 172.700 172.287 0.413 RESID 138 (G): CA 44.300 44.300 44.262 0.038 RESID 138 (G): H 8.270 8.270 8.891 -0.621 RESID 139 (T): N 123.800 123.800 121.356 2.444 RESID 139 (T): C 172.000 172.000 173.112 -1.112 RESID 139 (T): CA 60.600 60.600 61.541 -0.941 RESID 139 (T): CB 69.600 69.600 71.398 -1.798 RESID 139 (T): H 8.680 8.680 8.576 0.104 RESID 140 (W): N 126.300 126.300 130.029 -3.729 RESID 140 (W): C 175.300 175.300 173.487 1.813 RESID 140 (W): CA 55.700 55.700 56.483 -0.783 RESID 140 (W): CB 32.200 32.200 31.687 0.513 RESID 140 (W): H 8.370 8.370 8.366 0.004 RESID 141 (I): N 122.700 122.700 128.416 -5.716 RESID 141 (I): C 174.700 174.700 172.999 1.701 RESID 141 (I): CA 60.000 60.000 58.788 1.212 RESID 141 (I): CB 40.300 40.300 41.441 -1.141 RESID 141 (I): H 8.870 8.870 7.378 1.492 RESID 142 (A): N 127.300 127.300 129.286 -1.986 RESID 142 (A): C 175.600 175.600 175.323 0.277 RESID 142 (A): CA 50.300 50.300 50.311 -0.011 RESID 142 (A): CB 21.700 21.700 22.838 -1.138 RESID 142 (A): H 8.160 8.160 8.197 -0.037 RESID 143 (G): N 108.500 108.500 108.210 0.290 RESID 143 (G): C 172.000 172.000 171.714 0.286 RESID 143 (G): CA 44.900 44.900 44.492 0.408 RESID 143 (G): H 9.470 9.470 8.016 1.454 RESID 144 (V): N 113.500 113.500 118.329 -4.829 RESID 144 (V): C 173.700 173.700 174.676 -0.976 RESID 144 (V): CA 57.900 57.900 59.721 -1.821 RESID 144 (V): CB 35.300 35.300 35.797 -0.497 RESID 144 (V): H 8.630 8.630 8.361 0.269 RESID 145 (G): N 107.400 107.400 111.419 -4.019 RESID 145 (G): C 171.300 171.300 171.837 -0.537 RESID 145 (G): CA 46.000 46.000 44.005 1.995 RESID 145 (G): H 8.400 8.400 8.344 0.056 RESID 146 (Y): N 119.200 119.200 117.183 2.017 RESID 146 (Y): C 172.400 172.400 174.165 -1.765 RESID 146 (Y): CA 55.000 55.000 55.281 -0.281 RESID 146 (Y): CB 42.900 42.900 41.453 1.447 RESID 146 (Y): H 8.040 8.040 8.309 -0.269 RESID 147 (R): N 125.800 125.800 123.522 2.278 RESID 147 (R): C 174.200 174.200 175.521 -1.321 RESID 147 (R): CA 53.100 53.100 55.361 -2.261 RESID 147 (R): CB 32.400 32.400 32.351 0.049 RESID 147 (R): H 7.720 7.720 8.963 -1.243 N HA C CA CB H RESID 3 (S): 0.476 ----- 2.298 -0.785 -1.327 0.332 RESID 4 (T): -3.019 ----- 1.730 -0.472 -0.808 0.689 RESID 5 (V): 2.567 ----- 0.234 -1.078 -0.861 0.734 RESID 6 (T): -5.269 ----- 0.089 -1.827 -1.214 0.678 RESID 7 (G): -4.488 ----- 0.443 0.029 ----- 0.382 RESID 8 (G): -1.641 ----- 1.306 0.799 ----- 0.798 RESID 9 (Y): -0.144 ----- -0.683 0.676 -1.969 0.003 RESID 10 (A): -0.666 ----- -0.619 -1.819 -0.747 -0.898 RESID 11 (Q): -0.885 ----- 0.132 -0.412 -0.324 0.061 RESID 12 (S): 5.422 ----- -0.765 -0.419 -1.930 0.427 RESID 13 (D): -0.316 ----- 0.325 -0.847 -2.531 0.571 RESID 14 (A): 2.639 ----- -1.043 -0.897 -1.526 0.176 RESID 15 (Q): -3.626 ----- -0.096 0.254 -1.272 -0.192 RESID 16 (G): 0.481 ----- 0.839 0.144 ----- -0.231 RESID 17 (Q): -1.120 ----- 1.251 -0.180 -2.210 0.425 RESID 18 (M): -0.983 ----- -0.165 0.605 -2.191 0.008 RESID 19 (N): -0.701 ----- 0.034 -1.165 0.879 -0.505 RESID 20 (K): -4.500 ----- 0.994 -1.198 -1.635 0.024 RESID 21 (M): -0.744 ----- -0.010 0.163 -2.625 0.470 RESID 22 (G): 3.548 ----- 3.098 -0.407 ----- 0.199 RESID 23 (G): 1.952 ----- 1.075 1.720 ----- 0.579 RESID 24 (F): 5.364 ----- -4.845 -1.627 -0.071 1.052 RESID 25 (N): -0.570 ----- -1.413 -1.610 0.083 -0.304 RESID 26 (L): 1.326 ----- 0.730 -0.611 0.410 1.822 RESID 27 (K): -6.449 ----- -0.442 0.745 0.094 0.417 RESID 28 (Y): -3.248 ----- -1.249 -1.113 -1.095 -0.082 RESID 29 (R): 2.322 ----- -1.340 -1.223 -0.843 1.072 RESID 30 (Y): -0.412 ----- 1.386 -0.749 -0.514 0.680 RESID 31 (E): 3.630 ----- 0.113 0.221 -2.572 0.727 RESID 32 (E): -1.291 ----- 0.888 -1.457 -1.055 0.425 RESID 33 (D): -3.111 ----- -0.472 -1.017 -1.258 0.056 RESID 34 (N): -0.573 ----- 0.087 -0.326 -1.780 0.234 RESID 35 (S): -1.917 ----- ----- -1.549 0.439 -0.675 RESID 36 (P): ----- ----- ----- 0.070 -1.059 ----- RESID 37 (L): -0.766 ----- -0.030 -0.718 -2.281 -0.192 RESID 38 (G): 3.409 ----- 0.456 -0.227 ----- 0.828 RESID 39 (V): -9.822 ----- -2.019 -1.726 0.338 0.240 RESID 40 (I): -4.203 ----- -2.927 -1.213 2.373 0.849 RESID 41 (G): -1.990 ----- -0.296 -1.012 ----- 0.422 RESID 42 (S): -3.792 ----- -1.230 0.292 -3.283 0.964 RESID 43 (F): 5.234 ----- -2.089 0.627 1.213 1.295 RESID 44 (T): 5.851 ----- -2.054 -1.711 -1.600 -0.236 RESID 45 (Y): -4.180 ----- 0.110 -0.245 -0.410 -0.616 RESID 46 (T): -7.401 ----- -0.736 -2.382 -0.554 0.052 RESID 47 (E): -11.919 ----- ----- 0.050 -1.549 -0.499 RESID 48 (K): ----- ----- ----- -0.434 ----- ----- RESID 49 (S): 3.988 ----- 0.702 0.419 -0.427 0.476 RESID 50 (R): -1.081 ----- 0.479 0.863 -2.499 0.142 RESID 51 (T): 1.171 ----- -0.436 -0.537 -0.321 -0.042 RESID 52 (A): -0.743 ----- 1.478 0.472 -1.043 0.020 RESID 53 (S): -3.108 ----- -0.881 -0.250 -1.121 -0.448 RESID 54 (S): -1.396 ----- -0.823 -1.422 -0.680 -0.284 RESID 55 (G): 2.965 ----- 0.571 0.307 ----- 0.199 RESID 56 (D): 0.019 ----- 0.267 0.115 -0.623 -0.006 RESID 57 (Y): -3.195 ----- 0.148 -0.405 -2.170 -0.352 RESID 58 (N): -0.966 ----- -0.658 -0.189 -1.019 -0.506 RESID 59 (K): -5.855 ----- -3.527 -1.197 0.944 -0.236 RESID 60 (N): -2.428 ----- 1.341 -0.528 -2.441 -0.307 RESID 61 (Q): -1.631 ----- 0.156 -0.111 1.932 -0.082 RESID 62 (Y): -0.474 ----- -1.400 0.108 -2.667 0.476 RESID 63 (Y): -1.285 ----- -0.382 -0.799 -0.666 0.571 RESID 64 (G): -2.930 ----- 2.077 -0.039 ----- -0.011 RESID 65 (I): 7.399 ----- -0.259 0.740 -1.735 0.395 RESID 66 (T): -0.045 ----- -0.882 -1.348 0.551 0.137 RESID 67 (A): -2.522 ----- 1.257 0.061 -0.540 0.640 RESID 68 (G): -2.901 ----- ----- 2.003 ----- 0.714 RESID 69 (P): ----- ----- ----- -0.977 -0.347 ----- RESID 70 (A): -0.360 ----- -0.189 -1.780 -1.834 -0.041 RESID 71 (Y): 4.735 ----- -1.039 -1.638 -0.977 0.741 RESID 72 (R): 4.698 ----- -0.891 0.341 -2.323 0.020 RESID 73 (I): 2.336 ----- 0.649 2.453 ----- -0.247 RESID 74 (N): -9.755 ----- -0.337 -3.783 -0.328 -0.962 RESID 75 (D): -8.371 ----- -1.306 2.709 -1.603 0.238 RESID 76 (W): -8.275 ----- -0.591 -2.941 ----- -0.046 RESID 77 (A): 2.547 ----- -1.599 -1.052 1.068 -0.250 RESID 78 (S): -1.915 ----- 2.230 0.308 -1.392 -0.047 RESID 79 (I): 4.025 ----- -1.850 -1.483 -0.033 0.633 RESID 80 (Y): -0.130 ----- -0.875 -0.365 -0.464 -0.276 RESID 81 (G): -1.348 ----- -1.736 -0.261 ----- -0.327 RESID 82 (V): -6.143 ----- 0.373 -1.317 -0.256 -0.121 RESID 83 (V): -7.574 ----- -0.859 -1.266 ----- 0.502 RESID 84 (G): -2.611 ----- -0.210 1.130 ----- -0.047 RESID 85 (V): 2.152 ----- -1.545 -0.395 -0.458 0.551 RESID 86 (G): -1.702 ----- 0.122 -0.878 ----- 0.444 RESID 87 (Y): 4.962 ----- -0.072 1.002 0.849 0.921 RESID 88 (G): 3.882 ----- 1.661 -0.229 ----- -0.875 RESID 89 (K): -15.615 ----- ----- -0.089 ----- 0.183 RESID 90 (F): ----- ----- ----- -0.924 ----- ----- RESID 91 (Q): 0.027 ----- 0.730 -0.174 -1.011 -0.493 RESID 92 (T): -2.510 ----- 0.446 -0.629 -1.904 0.102 RESID 93 (T): -3.114 ----- 0.875 -1.094 -0.516 -0.375 RESID 94 (E): -1.541 ----- 0.900 -0.036 -2.083 -0.364 RESID 95 (Y): -5.040 ----- ----- -1.044 -1.281 -0.677 RESID 96 (P): ----- ----- ----- 0.581 -1.405 ----- RESID 97 (T): -7.928 ----- 0.408 -0.583 -1.544 -0.626 RESID 98 (Y): -1.791 ----- 1.381 0.477 -2.018 0.062 RESID 99 (K): 1.168 ----- 0.079 -0.182 -0.322 -0.417 RESID 101 (D): 2.757 ----- -0.023 0.357 -0.956 0.224 RESID 102 (T): 1.068 ----- -1.252 -1.124 0.080 0.197 RESID 104 (D): -1.092 ----- -1.618 0.362 0.794 0.089 RESID 105 (Y): -7.740 ----- 0.643 -0.590 -1.274 0.017 RESID 106 (G): 0.127 ----- 0.184 0.027 ----- 0.423 RESID 107 (F): 2.069 ----- 0.768 0.633 -3.074 0.342 RESID 108 (S): 5.622 ----- -1.125 -0.900 -0.637 -0.887 RESID 109 (Y): -8.537 ----- -0.540 -1.230 -3.458 -0.213 RESID 110 (G): -3.385 ----- 0.402 0.553 ----- 1.186 RESID 111 (A): -0.991 ----- -0.399 0.147 -0.770 0.383 RESID 112 (G): 0.515 ----- -1.911 0.006 ----- -0.020 RESID 113 (L): 1.476 ----- 0.387 -0.784 0.701 0.368 RESID 114 (Q): -5.693 ----- 1.738 -0.934 0.712 -0.403 RESID 115 (F): 1.888 ----- 2.459 -0.640 0.836 1.303 RESID 116 (N): 2.434 ----- ----- -0.525 0.455 0.808 RESID 117 (P): ----- ----- ----- 1.459 ----- ----- RESID 118 (M): -5.167 ----- -4.791 -2.838 4.889 -0.626 RESID 119 (E): 1.434 ----- 0.318 4.328 -2.692 0.706 RESID 120 (N): -5.861 ----- 0.137 -0.762 -0.652 -0.275 RESID 121 (V): -0.595 ----- 0.125 0.058 0.787 0.161 RESID 122 (A): -1.272 ----- -0.073 -0.435 -0.125 -0.340 RESID 123 (L): -0.511 ----- -0.941 0.709 -0.683 0.905 RESID 124 (D): 6.896 ----- -3.068 1.364 3.859 0.326 RESID 125 (F): 0.933 ----- -1.015 -1.168 -0.417 0.232 RESID 126 (S): 3.191 ----- -0.986 0.145 -0.200 1.242 RESID 127 (Y): -3.214 ----- -1.057 -2.051 2.035 -0.062 RESID 128 (E): 7.491 ----- -2.534 -1.207 -0.413 0.048 RESID 129 (Q): 1.833 ----- -0.236 -1.547 -1.916 0.485 RESID 130 (S): -1.724 ----- 1.065 -1.075 0.089 -0.349 RESID 131 (R): 1.170 ----- -0.154 -0.118 -2.217 -0.966 RESID 132 (I): 4.287 ----- 0.364 -1.262 -2.204 0.288 RESID 133 (R): -3.853 ----- ----- -0.088 -1.491 0.138 RESID 135 (V): 0.312 ----- -0.125 0.283 -0.397 0.747 RESID 136 (D): -1.144 ----- 0.759 0.425 -2.590 -0.062 RESID 137 (V): -2.022 ----- 1.120 1.076 -3.035 0.362 RESID 138 (G): 2.116 ----- 0.413 0.038 ----- -0.621 RESID 139 (T): 2.444 ----- -1.112 -0.941 -1.798 0.104 RESID 140 (W): -3.729 ----- 1.813 -0.783 0.513 0.004 RESID 141 (I): -5.716 ----- 1.701 1.212 -1.141 1.492 RESID 142 (A): -1.986 ----- 0.277 -0.011 -1.138 -0.037 RESID 143 (G): 0.290 ----- 0.286 0.408 ----- 1.454 RESID 144 (V): -4.829 ----- -0.976 -1.821 -0.497 0.269 RESID 145 (G): -4.019 ----- -0.537 1.995 ----- 0.056 RESID 146 (Y): 2.017 ----- -1.765 -0.281 1.447 -0.269 RESID 147 (R): 2.278 ----- -1.321 -2.261 0.049 -1.243 DATA CS_STAT_INFO N RMS: 4.072 ppm Count: 137 Average Difference: 0.995 +/- 3.963 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.305 ppm Count: 130 Average Difference: 0.185 +/- 1.297 ppm DATA CS_STAT_INFO CA RMS: 1.147 ppm Count: 143 Average Difference: 0.366 +/- 1.090 ppm DATA CS_STAT_INFO CB RMS: 1.557 ppm Count: 116 Average Difference: 0.762 +/- 1.364 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 137 Average Difference: -0.154 +/- 0.547 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (T): N 112.900 112.900 115.565 -2.665 RESID 2 (T): C 173.400 173.400 173.917 -0.517 RESID 2 (T): CA 60.600 60.600 61.858 -1.258 RESID 2 (T): CB 71.600 71.600 71.219 0.381 RESID 2 (T): H 8.280 8.280 8.539 -0.259 RESID 3 (S): N 120.900 120.900 119.675 1.225 RESID 3 (S): C 175.500 175.500 173.171 2.329 RESID 3 (S): CA 56.500 56.500 57.374 -0.874 RESID 3 (S): CB 65.000 65.000 65.347 -0.348 RESID 3 (S): H 8.860 8.860 8.612 0.248 RESID 4 (T): N 116.800 116.800 122.807 -6.007 RESID 4 (T): C 174.500 174.500 173.067 1.433 RESID 4 (T): CA 60.900 60.900 61.573 -0.673 RESID 4 (T): CB 70.200 70.200 71.223 -1.023 RESID 4 (T): H 8.550 8.550 8.107 0.443 RESID 5 (V): N 128.800 128.800 126.581 2.219 RESID 5 (V): C 174.500 174.500 174.786 -0.286 RESID 5 (V): CA 59.300 59.300 60.573 -1.273 RESID 5 (V): CB 33.500 33.500 33.519 -0.019 RESID 5 (V): H 8.590 8.590 8.051 0.539 RESID 6 (T): N 115.300 115.300 122.150 -6.850 RESID 6 (T): C 172.800 172.800 173.017 -0.217 RESID 6 (T): CA 58.300 58.300 60.929 -2.629 RESID 6 (T): CB 70.500 70.500 72.054 -1.554 RESID 6 (T): H 8.700 8.700 8.259 0.441 RESID 7 (G): N 105.800 105.800 110.029 -4.229 RESID 7 (G): C 172.300 172.300 171.720 0.580 RESID 7 (G): CA 44.100 44.100 43.947 0.152 RESID 7 (G): H 8.610 8.610 8.498 0.112 RESID 8 (G): N 106.400 106.400 107.573 -1.173 RESID 8 (G): C 172.900 172.900 171.389 1.511 RESID 8 (G): CA 45.500 45.500 44.835 0.665 RESID 8 (G): H 9.000 9.000 7.433 1.567 RESID 9 (Y): N 121.000 121.000 117.105 3.895 RESID 9 (Y): C 172.500 172.500 173.126 -0.626 RESID 9 (Y): CA 56.800 56.800 54.831 1.969 RESID 9 (Y): CB 40.500 40.500 41.359 -0.859 RESID 9 (Y): H 8.190 8.190 7.992 0.198 RESID 10 (A): N 126.600 126.600 123.459 3.141 RESID 10 (A): C 174.200 174.200 175.471 -1.271 RESID 10 (A): CA 48.200 48.200 50.561 -2.361 RESID 10 (A): CB 22.200 22.200 22.850 -0.650 RESID 10 (A): H 6.970 6.970 8.732 -1.762 RESID 11 (Q): N 119.300 119.300 120.663 -1.363 RESID 11 (Q): C 175.300 175.300 175.463 -0.163 RESID 11 (Q): CA 53.700 53.700 54.285 -0.585 RESID 11 (Q): CB 32.500 32.500 32.775 -0.275 RESID 11 (Q): H 8.290 8.290 8.280 0.010 RESID 12 (S): N 124.100 124.100 118.264 5.836 RESID 12 (S): C 172.500 172.500 172.680 -0.180 RESID 12 (S): CA 56.900 56.900 57.100 -0.200 RESID 12 (S): CB 63.600 63.600 66.041 -2.441 RESID 12 (S): H 9.220 9.220 8.815 0.405 RESID 13 (D): N 123.900 123.900 123.091 0.809 RESID 13 (D): C 174.600 174.600 173.853 0.747 RESID 13 (D): CA 52.500 52.500 52.820 -0.320 RESID 13 (D): CB 41.900 41.900 45.038 -3.138 RESID 13 (D): H 9.080 9.080 8.570 0.510 RESID 14 (A): N 127.700 127.700 127.132 0.568 RESID 14 (A): C 176.000 176.000 176.451 -0.451 RESID 14 (A): CA 49.800 49.800 50.471 -0.671 RESID 14 (A): CB 19.400 19.400 19.919 -0.519 RESID 14 (A): H 8.550 8.550 8.307 0.243 RESID 15 (Q): N 122.400 122.400 126.603 -4.203 RESID 15 (Q): C 176.500 176.500 176.704 -0.204 RESID 15 (Q): CA 56.800 56.800 56.773 0.027 RESID 15 (Q): CB 27.900 27.900 29.380 -1.480 RESID 15 (Q): H 8.310 8.310 8.444 -0.134 RESID 16 (G): N 112.200 112.200 113.381 -1.181 RESID 16 (G): C 174.400 174.400 174.104 0.296 RESID 16 (G): CA 44.900 44.900 45.049 -0.149 RESID 16 (G): H 8.590 8.590 8.725 -0.135 RESID 17 (Q): N 119.300 119.300 119.555 -0.255 RESID 17 (Q): C 176.100 176.100 174.828 1.272 RESID 17 (Q): CA 54.600 54.600 53.942 0.658 RESID 17 (Q): CB 28.400 28.400 31.255 -2.855 RESID 17 (Q): H 8.080 8.080 7.578 0.502 RESID 18 (M): N 119.800 119.800 122.524 -2.724 RESID 18 (M): C 175.400 175.400 175.130 0.270 RESID 18 (M): CA 55.700 55.700 54.818 0.882 RESID 18 (M): CB 31.800 31.800 31.709 0.091 RESID 18 (M): H 8.370 8.370 8.559 -0.189 RESID 19 (N): N 117.900 117.900 120.373 -2.473 RESID 19 (N): C 174.400 174.400 172.858 1.542 RESID 19 (N): CA 52.300 52.300 52.669 -0.369 RESID 19 (N): CB 39.400 39.400 39.913 -0.513 RESID 19 (N): H 7.990 7.990 8.154 -0.164 RESID 20 (K): N 120.800 120.800 118.009 2.791 RESID 20 (K): C 176.300 176.300 174.593 1.707 RESID 20 (K): CA 55.700 55.700 55.367 0.333 RESID 20 (K): CB 31.900 31.900 35.785 -3.885 RESID 20 (K): H 8.340 8.340 8.386 -0.046 RESID 21 (M): N 120.000 120.000 119.342 0.658 RESID 21 (M): C 175.000 175.000 174.967 0.033 RESID 21 (M): CA 54.500 54.500 54.554 -0.054 RESID 21 (M): CB 34.600 34.600 37.848 -3.248 RESID 21 (M): H 8.480 8.480 8.444 0.036 RESID 22 (G): N 110.900 110.900 107.966 2.934 RESID 22 (G): C 175.000 175.000 172.343 2.657 RESID 22 (G): CA 43.600 43.600 44.493 -0.893 RESID 22 (G): H 8.370 8.370 8.370 -0.000 RESID 23 (G): N 110.600 110.600 110.420 0.180 RESID 23 (G): C 172.400 172.400 171.604 0.796 RESID 23 (G): CA 45.900 45.900 44.371 1.529 RESID 23 (G): H 8.200 8.200 8.381 -0.181 RESID 24 (F): N 121.900 121.900 119.049 2.851 RESID 24 (F): C 169.600 169.600 173.455 -3.855 RESID 24 (F): CA 54.600 54.600 56.040 -1.440 RESID 24 (F): CB 43.000 43.000 43.875 -0.875 RESID 24 (F): H 9.310 9.310 8.678 0.632 RESID 25 (N): N 117.900 117.900 121.028 -3.128 RESID 25 (N): C 172.100 172.100 173.707 -1.607 RESID 25 (N): CA 50.600 50.600 51.849 -1.249 RESID 25 (N): CB 42.100 42.100 42.015 0.085 RESID 25 (N): H 8.390 8.390 7.886 0.504 RESID 26 (L): N 125.500 125.500 122.736 2.764 RESID 26 (L): C 175.400 175.400 175.464 -0.064 RESID 26 (L): CA 53.100 53.100 53.771 -0.671 RESID 26 (L): CB 46.200 46.200 45.026 1.175 RESID 26 (L): H 9.260 9.260 8.208 1.052 RESID 27 (K): N 117.600 117.600 121.561 -3.961 RESID 27 (K): C 174.700 174.700 174.814 -0.114 RESID 27 (K): CA 55.000 55.000 54.362 0.638 RESID 27 (K): CB 36.300 36.300 36.604 -0.304 RESID 27 (K): H 8.770 8.770 8.734 0.036 RESID 28 (Y): N 120.700 120.700 118.527 2.173 RESID 28 (Y): C 172.300 172.300 173.774 -1.474 RESID 28 (Y): CA 55.700 55.700 55.515 0.185 RESID 28 (Y): CB 41.600 41.600 42.067 -0.467 RESID 28 (Y): H 8.330 8.330 8.105 0.225 RESID 29 (R): N 129.600 129.600 124.549 5.051 RESID 29 (R): C 172.500 172.500 174.509 -2.009 RESID 29 (R): CA 52.700 52.700 54.003 -1.303 RESID 29 (R): CB 33.900 33.900 34.770 -0.870 RESID 29 (R): H 8.700 8.700 8.227 0.473 RESID 30 (Y): N 126.300 126.300 123.636 2.664 RESID 30 (Y): C 174.800 174.800 173.747 1.053 RESID 30 (Y): CA 56.500 56.500 55.820 0.680 RESID 30 (Y): CB 42.000 42.000 41.305 0.695 RESID 30 (Y): H 8.820 8.820 7.855 0.965 RESID 31 (E): N 128.000 128.000 121.988 6.012 RESID 31 (E): C 174.200 174.200 175.622 -1.422 RESID 31 (E): CA 54.500 54.500 54.591 -0.091 RESID 31 (E): CB 31.900 31.900 33.773 -1.873 RESID 31 (E): H 8.190 8.190 8.572 -0.382 RESID 32 (E): N 121.200 121.200 123.350 -2.150 RESID 32 (E): C 176.600 176.600 176.938 -0.338 RESID 32 (E): CA 54.100 54.100 55.829 -1.729 RESID 32 (E): CB 29.900 29.900 30.756 -0.856 RESID 32 (E): H 8.990 8.990 8.695 0.295 RESID 33 (D): N 120.900 120.900 125.417 -4.517 RESID 33 (D): C 176.700 176.700 176.856 -0.156 RESID 33 (D): CA 55.400 55.400 56.351 -0.951 RESID 33 (D): CB 39.800 39.800 40.605 -0.805 RESID 33 (D): H 8.510 8.510 8.600 -0.090 RESID 34 (N): N 114.600 114.600 116.865 -2.265 RESID 34 (N): C 174.100 174.100 174.616 -0.516 RESID 34 (N): CA 53.100 53.100 53.433 -0.333 RESID 34 (N): CB 37.400 37.400 39.866 -2.466 RESID 34 (N): H 8.370 8.370 8.398 -0.028 RESID 35 (S): N 112.400 112.400 115.883 -3.483 RESID 35 (S): CA 54.000 54.000 56.817 -2.817 RESID 35 (S): CB 64.400 64.400 64.169 0.231 RESID 35 (S): H 7.140 7.140 8.213 -1.073 RESID 36 (P): CA 62.900 62.900 62.805 0.095 RESID 36 (P): CB 31.200 31.200 32.067 -0.867 RESID 37 (L): N 122.800 122.800 122.673 0.127 RESID 37 (L): C 176.200 176.200 176.658 -0.458 RESID 37 (L): CA 53.500 53.500 53.750 -0.250 RESID 37 (L): CB 43.100 43.100 45.031 -1.931 RESID 37 (L): H 7.840 7.840 7.965 -0.125 RESID 38 (G): N 116.500 116.500 110.687 5.813 RESID 38 (G): C 172.700 172.700 172.859 -0.159 RESID 38 (G): CA 44.300 44.300 44.444 -0.144 RESID 38 (G): H 8.970 8.970 8.269 0.701 RESID 39 (V): N 116.200 116.200 126.141 -9.941 RESID 39 (V): C 171.700 171.700 174.713 -3.013 RESID 39 (V): CA 58.700 58.700 60.420 -1.720 RESID 39 (V): CB 35.400 35.400 34.159 1.241 RESID 39 (V): H 7.880 7.880 7.231 0.649 RESID 40 (I): N 124.500 124.500 120.740 3.760 RESID 40 (I): C 171.600 171.600 174.204 -2.604 RESID 40 (I): CA 58.200 58.200 58.085 0.115 RESID 40 (I): CB 43.700 43.700 41.575 2.125 RESID 40 (I): H 9.050 9.050 8.298 0.752 RESID 41 (G): N 111.400 111.400 110.477 0.923 RESID 41 (G): C 171.900 171.900 172.249 -0.349 RESID 41 (G): CA 42.800 42.800 43.394 -0.594 RESID 41 (G): H 8.850 8.850 7.571 1.279 RESID 42 (S): N 116.500 116.500 120.242 -3.742 RESID 42 (S): C 171.900 171.900 172.957 -1.057 RESID 42 (S): CA 55.900 55.900 57.130 -1.230 RESID 42 (S): CB 62.300 62.300 66.592 -4.292 RESID 42 (S): H 9.080 9.080 7.693 1.387 RESID 43 (F): N 128.900 128.900 124.207 4.693 RESID 43 (F): C 172.600 172.600 175.516 -2.916 RESID 43 (F): CA 55.800 55.800 56.545 -0.745 RESID 43 (F): CB 42.700 42.700 41.285 1.415 RESID 43 (F): H 9.170 9.170 8.767 0.403 RESID 44 (T): N 126.300 126.300 120.075 6.225 RESID 44 (T): C 171.100 171.100 173.207 -2.107 RESID 44 (T): CA 60.000 60.000 61.741 -1.741 RESID 44 (T): CB 69.700 69.700 70.469 -0.769 RESID 44 (T): H 8.710 8.710 8.511 0.199 RESID 45 (Y): N 125.400 125.400 126.556 -1.156 RESID 45 (Y): C 173.800 173.800 174.808 -1.008 RESID 45 (Y): CA 55.400 55.400 56.865 -1.465 RESID 45 (Y): CB 40.700 40.700 41.689 -0.989 RESID 45 (Y): H 8.080 8.080 8.779 -0.699 RESID 46 (T): N 117.200 117.200 117.561 -0.361 RESID 46 (T): C 171.600 171.600 173.040 -1.440 RESID 46 (T): CA 58.500 58.500 60.116 -1.616 RESID 46 (T): CB 71.100 71.100 71.399 -0.299 RESID 46 (T): H 8.500 8.500 9.132 -0.632 RESID 47 (E): N 111.600 111.600 122.931 -11.331 RESID 47 (E): CA 54.100 54.100 54.913 -0.813 RESID 47 (E): CB 32.100 32.100 34.358 -2.258 RESID 47 (E): H 8.130 8.130 8.590 -0.460 RESID 48 (K): CA 55.900 55.900 55.599 0.301 RESID 49 (S): N 123.300 123.300 120.160 3.140 RESID 49 (S): C 174.100 174.100 173.999 0.101 RESID 49 (S): CA 58.000 58.000 57.748 0.252 RESID 49 (S): CB 63.700 63.700 64.325 -0.625 RESID 49 (S): H 8.880 8.880 8.592 0.288 RESID 50 (R): N 123.700 123.700 125.341 -1.641 RESID 50 (R): C 176.100 176.100 175.057 1.043 RESID 50 (R): CA 55.900 55.900 55.879 0.021 RESID 50 (R): CB 30.600 30.600 32.402 -1.802 RESID 50 (R): H 8.530 8.530 8.397 0.133 RESID 51 (T): N 115.100 115.100 118.588 -3.488 RESID 51 (T): C 174.400 174.400 173.361 1.039 RESID 51 (T): CA 61.100 61.100 61.619 -0.519 RESID 51 (T): CB 69.200 69.200 70.200 -1.000 RESID 51 (T): H 8.200 8.200 8.299 -0.099 RESID 52 (A): N 126.300 126.300 127.122 -0.822 RESID 52 (A): C 178.100 178.100 177.717 0.383 RESID 52 (A): CA 52.000 52.000 50.928 1.071 RESID 52 (A): CB 18.800 18.800 21.350 -2.550 RESID 52 (A): H 8.400 8.400 8.402 -0.002 RESID 53 (S): N 115.000 115.000 115.510 -0.510 RESID 53 (S): C 174.800 174.800 176.097 -1.297 RESID 53 (S): CA 58.500 58.500 60.496 -1.996 RESID 53 (S): CB 62.500 62.500 63.291 -0.791 RESID 53 (S): H 8.260 8.260 8.874 -0.614 RESID 54 (S): N 116.700 116.700 116.103 0.597 RESID 54 (S): C 175.000 175.000 174.964 0.036 RESID 54 (S): CA 58.300 58.300 58.948 -0.648 RESID 54 (S): CB 62.700 62.700 63.440 -0.740 RESID 54 (S): H 8.020 8.020 8.235 -0.215 RESID 55 (G): N 110.700 110.700 108.634 2.066 RESID 55 (G): C 173.700 173.700 173.573 0.127 RESID 55 (G): CA 44.700 44.700 44.932 -0.232 RESID 55 (G): H 8.180 8.180 7.666 0.514 RESID 56 (D): N 120.500 120.500 119.312 1.188 RESID 56 (D): C 175.500 175.500 175.678 -0.178 RESID 56 (D): CA 53.700 53.700 54.249 -0.549 RESID 56 (D): CB 40.500 40.500 41.511 -1.012 RESID 56 (D): H 7.840 7.840 8.143 -0.303 RESID 57 (Y): N 120.800 120.800 123.799 -2.999 RESID 57 (Y): C 175.500 175.500 174.797 0.703 RESID 57 (Y): CA 57.100 57.100 58.069 -0.969 RESID 57 (Y): CB 37.900 37.900 40.678 -2.778 RESID 57 (Y): H 8.070 8.070 8.384 -0.314 RESID 58 (N): N 121.200 121.200 123.947 -2.747 RESID 58 (N): C 173.900 173.900 173.158 0.742 RESID 58 (N): CA 52.500 52.500 51.937 0.563 RESID 58 (N): CB 39.100 39.100 40.657 -1.558 RESID 58 (N): H 8.190 8.190 7.919 0.271 RESID 59 (K): N 120.700 120.700 120.047 0.653 RESID 59 (K): C 171.600 171.600 174.912 -3.312 RESID 59 (K): CA 55.200 55.200 56.056 -0.856 RESID 59 (K): CB 33.800 33.800 34.502 -0.702 RESID 59 (K): H 8.110 8.110 8.484 -0.374 RESID 60 (N): N 122.100 122.100 124.182 -2.082 RESID 60 (N): C 175.200 175.200 174.184 1.016 RESID 60 (N): CA 51.800 51.800 52.425 -0.625 RESID 60 (N): CB 39.800 39.800 41.673 -1.873 RESID 60 (N): H 8.270 8.270 8.758 -0.488 RESID 61 (Q): N 119.800 119.800 123.778 -3.978 RESID 61 (Q): C 173.400 173.400 173.940 -0.540 RESID 61 (Q): CA 54.400 54.400 54.974 -0.574 RESID 61 (Q): CB 34.900 34.900 33.601 1.299 RESID 61 (Q): H 8.470 8.470 8.569 -0.099 RESID 62 (Y): N 122.900 122.900 124.152 -1.252 RESID 62 (Y): C 171.500 171.500 173.404 -1.904 RESID 62 (Y): CA 56.400 56.400 56.482 -0.082 RESID 62 (Y): CB 39.800 39.800 42.633 -2.833 RESID 62 (Y): H 8.550 8.550 8.629 -0.079 RESID 63 (Y): N 123.100 123.100 122.676 0.424 RESID 63 (Y): C 174.000 174.000 173.195 0.805 RESID 63 (Y): CA 54.300 54.300 54.514 -0.214 RESID 63 (Y): CB 41.400 41.400 41.922 -0.522 RESID 63 (Y): H 8.270 8.270 8.085 0.185 RESID 64 (G): N 106.200 106.200 107.264 -1.064 RESID 64 (G): C 174.200 174.200 171.450 2.750 RESID 64 (G): CA 44.200 44.200 44.121 0.079 RESID 64 (G): H 8.580 8.580 8.426 0.154 RESID 65 (I): N 127.900 127.900 125.327 2.573 RESID 65 (I): C 174.400 174.400 173.759 0.641 RESID 65 (I): CA 59.700 59.700 59.015 0.685 RESID 65 (I): CB 39.300 39.300 41.124 -1.824 RESID 65 (I): H 8.940 8.940 8.372 0.568 RESID 66 (T): N 115.300 115.300 121.153 -5.853 RESID 66 (T): C 172.500 172.500 172.899 -0.399 RESID 66 (T): CA 58.400 58.400 59.437 -1.037 RESID 66 (T): CB 72.900 72.900 72.013 0.887 RESID 66 (T): H 8.750 8.750 7.864 0.886 RESID 67 (A): N 119.100 119.100 121.313 -2.213 RESID 67 (A): C 176.500 176.500 175.213 1.287 RESID 67 (A): CA 51.400 51.400 50.687 0.713 RESID 67 (A): CB 22.100 22.100 22.547 -0.447 RESID 67 (A): H 9.240 9.240 8.368 0.872 RESID 68 (G): N 104.300 104.300 107.000 -2.700 RESID 68 (G): CA 45.600 45.600 43.306 2.295 RESID 68 (G): H 8.830 8.830 7.980 0.850 RESID 69 (P): CA 61.000 61.000 62.138 -1.138 RESID 69 (P): CB 32.600 32.600 33.261 -0.661 RESID 70 (A): N 120.000 120.000 120.355 -0.355 RESID 70 (A): C 175.200 175.200 175.605 -0.405 RESID 70 (A): CA 49.300 49.300 50.611 -1.311 RESID 70 (A): CB 20.800 20.800 22.441 -1.641 RESID 70 (A): H 7.760 7.760 7.704 0.056 RESID 71 (Y): N 125.400 125.400 120.222 5.178 RESID 71 (Y): C 173.900 173.900 174.817 -0.917 RESID 71 (Y): CA 55.700 55.700 57.373 -1.673 RESID 71 (Y): CB 41.500 41.500 42.119 -0.619 RESID 71 (Y): H 9.640 9.640 8.252 1.388 RESID 72 (R): N 131.000 131.000 124.931 6.069 RESID 72 (R): C 173.900 173.900 175.276 -1.376 RESID 72 (R): CA 55.700 55.700 54.981 0.719 RESID 72 (R): CB 29.300 29.300 32.760 -3.460 RESID 72 (R): H 8.780 8.780 8.695 0.085 RESID 73 (I): N 129.200 129.200 126.961 2.239 RESID 73 (I): C 176.200 176.200 175.317 0.883 RESID 73 (I): CA 62.500 62.500 60.759 1.741 RESID 73 (I): H 8.380 8.380 8.122 0.258 RESID 74 (N): N 114.600 114.600 125.995 -11.395 RESID 74 (N): C 174.600 174.600 174.147 0.453 RESID 74 (N): CA 51.600 51.600 53.971 -2.371 RESID 74 (N): CB 36.700 36.700 37.822 -1.122 RESID 74 (N): H 7.870 7.870 9.262 -1.392 RESID 75 (D): N 113.700 113.700 113.929 -0.229 RESID 75 (D): C 175.500 175.500 175.333 0.167 RESID 75 (D): CA 56.400 56.400 55.515 0.885 RESID 75 (D): CB 39.500 39.500 39.150 0.350 RESID 75 (D): H 8.270 8.270 8.166 0.104 RESID 76 (W): N 113.500 113.500 121.123 -7.623 RESID 76 (W): C 176.100 176.100 174.460 1.640 RESID 76 (W): CA 55.500 55.500 58.844 -3.344 RESID 76 (W): H 7.960 7.960 8.032 -0.072 RESID 77 (A): N 124.400 124.400 118.550 5.850 RESID 77 (A): C 175.300 175.300 175.276 0.024 RESID 77 (A): CA 51.600 51.600 51.241 0.359 RESID 77 (A): CB 21.200 21.200 22.015 -0.815 RESID 77 (A): H 7.670 7.670 7.862 -0.192 RESID 78 (S): N 113.500 113.500 114.818 -1.318 RESID 78 (S): C 176.100 176.100 172.880 3.220 RESID 78 (S): CA 57.000 57.000 57.227 -0.227 RESID 78 (S): CB 64.900 64.900 66.395 -1.495 RESID 78 (S): H 8.010 8.010 8.535 -0.525 RESID 79 (I): N 120.000 120.000 121.962 -1.962 RESID 79 (I): C 172.300 172.300 173.168 -0.868 RESID 79 (I): CA 58.000 58.000 59.232 -1.232 RESID 79 (I): CB 41.900 41.900 42.044 -0.144 RESID 79 (I): H 8.950 8.950 8.122 0.828 RESID 80 (Y): N 119.800 119.800 123.299 -3.499 RESID 80 (Y): C 172.900 172.900 175.179 -2.279 RESID 80 (Y): CA 55.500 55.500 56.023 -0.523 RESID 80 (Y): CB 40.900 40.900 42.610 -1.710 RESID 80 (Y): H 8.220 8.220 8.752 -0.532 RESID 81 (G): N 105.500 105.500 108.525 -3.025 RESID 81 (G): C 170.700 170.700 171.948 -1.248 RESID 81 (G): CA 43.800 43.800 44.165 -0.365 RESID 81 (G): H 7.970 7.970 8.378 -0.408 RESID 82 (V): N 110.800 110.800 117.272 -6.472 RESID 82 (V): C 174.200 174.200 173.810 0.390 RESID 82 (V): CA 57.900 57.900 59.881 -1.981 RESID 82 (V): CB 35.100 35.100 35.627 -0.527 RESID 82 (V): H 8.430 8.430 8.679 -0.249 RESID 83 (V): N 112.800 112.800 121.474 -8.674 RESID 83 (V): C 174.500 174.500 174.065 0.435 RESID 83 (V): CA 58.700 58.700 59.003 -0.303 RESID 83 (V): H 8.820 8.820 8.147 0.673 RESID 84 (G): N 108.200 108.200 111.287 -3.087 RESID 84 (G): C 171.200 171.200 171.470 -0.270 RESID 84 (G): CA 46.400 46.400 45.466 0.934 RESID 84 (G): H 8.450 8.450 7.960 0.490 RESID 85 (V): N 121.700 121.700 114.471 7.229 RESID 85 (V): C 172.400 172.400 174.065 -1.665 RESID 85 (V): CA 59.100 59.100 58.308 0.792 RESID 85 (V): CB 35.600 35.600 35.067 0.533 RESID 85 (V): H 8.730 8.730 8.067 0.663 RESID 86 (G): N 113.200 113.200 109.586 3.614 RESID 86 (G): C 171.900 171.900 171.115 0.785 RESID 86 (G): CA 43.000 43.000 43.125 -0.125 RESID 86 (G): H 8.850 8.850 7.889 0.961 RESID 87 (Y): N 122.800 122.800 123.787 -0.987 RESID 87 (Y): C 173.600 173.600 173.389 0.211 RESID 87 (Y): CA 55.400 55.400 55.475 -0.075 RESID 87 (Y): CB 42.300 42.300 42.160 0.140 RESID 87 (Y): H 9.040 9.040 7.931 1.109 RESID 88 (G): N 111.800 111.800 112.930 -1.130 RESID 88 (G): C 174.100 174.100 171.533 2.567 RESID 88 (G): CA 44.100 44.100 44.308 -0.208 RESID 88 (G): H 7.890 7.890 8.271 -0.381 RESID 89 (K): N 106.400 106.400 122.209 -15.809 RESID 89 (K): CA 54.300 54.300 55.097 -0.797 RESID 89 (K): H 8.610 8.610 8.496 0.114 RESID 90 (F): CA 54.900 54.900 55.312 -0.412 RESID 91 (Q): N 121.600 121.600 120.924 0.676 RESID 91 (Q): C 175.900 175.900 175.451 0.449 RESID 91 (Q): CA 55.000 55.000 54.669 0.331 RESID 91 (Q): CB 29.500 29.500 30.939 -1.439 RESID 91 (Q): H 8.270 8.270 8.629 -0.359 RESID 92 (T): N 116.500 116.500 114.162 2.338 RESID 92 (T): C 174.400 174.400 174.307 0.093 RESID 92 (T): CA 60.600 60.600 60.702 -0.102 RESID 92 (T): CB 69.100 69.100 70.468 -1.368 RESID 92 (T): H 8.400 8.400 8.251 0.149 RESID 93 (T): N 115.600 115.600 115.556 0.044 RESID 93 (T): C 174.400 174.400 173.445 0.955 RESID 93 (T): CA 61.300 61.300 61.889 -0.589 RESID 93 (T): CB 68.700 68.700 69.065 -0.365 RESID 93 (T): H 8.040 8.040 8.268 -0.228 RESID 94 (E): N 122.800 122.800 125.243 -2.443 RESID 94 (E): C 175.500 175.500 174.603 0.897 RESID 94 (E): CA 56.500 56.500 56.133 0.367 RESID 94 (E): CB 29.100 29.100 31.060 -1.960 RESID 94 (E): H 8.290 8.290 8.423 -0.133 RESID 95 (Y): N 119.700 119.700 121.801 -2.101 RESID 95 (Y): CA 55.100 55.100 55.434 -0.334 RESID 95 (Y): CB 37.600 37.600 38.169 -0.569 RESID 95 (Y): H 7.850 7.850 8.232 -0.382 RESID 96 (P): CA 63.400 63.400 63.027 0.373 RESID 96 (P): CB 30.900 30.900 32.269 -1.369 RESID 97 (T): N 112.000 112.000 118.270 -6.270 RESID 97 (T): C 174.100 174.100 173.391 0.709 RESID 97 (T): CA 61.600 61.600 61.710 -0.110 RESID 97 (T): CB 68.800 68.800 70.005 -1.205 RESID 97 (T): H 7.880 7.880 8.095 -0.215 RESID 98 (Y): N 121.600 121.600 122.199 -0.599 RESID 98 (Y): C 175.000 175.000 175.000 0.000 RESID 98 (Y): CA 57.200 57.200 56.770 0.430 RESID 98 (Y): CB 37.800 37.800 39.185 -1.385 RESID 98 (Y): H 7.940 7.940 8.423 -0.483 RESID 99 (K): N 122.800 122.800 125.527 -2.727 RESID 99 (K): C 175.800 175.800 177.276 -1.476 RESID 99 (K): CA 55.600 55.600 54.725 0.875 RESID 99 (K): CB 32.100 32.100 34.470 -2.370 RESID 99 (K): H 7.990 7.990 8.772 -0.782 RESID 101 (D): N 122.400 122.400 117.851 4.549 RESID 101 (D): C 175.900 175.900 176.066 -0.166 RESID 101 (D): CA 53.700 53.700 54.209 -0.509 RESID 101 (D): CB 40.700 40.700 40.894 -0.194 RESID 101 (D): H 8.360 8.360 7.978 0.382 RESID 102 (T): N 115.300 115.300 117.552 -2.252 RESID 102 (T): C 173.600 173.600 174.776 -1.176 RESID 102 (T): CA 61.300 61.300 64.574 -3.274 RESID 102 (T): CB 69.200 69.200 69.242 -0.042 RESID 102 (T): H 8.270 8.270 8.484 -0.214 RESID 104 (D): N 121.400 121.400 122.673 -1.273 RESID 104 (D): C 172.900 172.900 174.554 -1.654 RESID 104 (D): CA 53.400 53.400 54.149 -0.749 RESID 104 (D): CB 43.000 43.000 42.701 0.299 RESID 104 (D): H 8.140 8.140 8.020 0.120 RESID 105 (Y): N 116.000 116.000 125.566 -9.566 RESID 105 (Y): C 176.100 176.100 174.016 2.084 RESID 105 (Y): CA 55.800 55.800 56.709 -0.909 RESID 105 (Y): CB 41.200 41.200 42.357 -1.157 RESID 105 (Y): H 8.360 8.360 8.699 -0.339 RESID 106 (G): N 107.800 107.800 111.605 -3.805 RESID 106 (G): C 172.100 172.100 171.465 0.635 RESID 106 (G): CA 44.200 44.200 43.925 0.275 RESID 106 (G): H 9.030 9.030 7.837 1.193 RESID 107 (F): N 120.500 120.500 121.097 -0.597 RESID 107 (F): C 175.300 175.300 173.547 1.753 RESID 107 (F): CA 57.300 57.300 56.056 1.244 RESID 107 (F): CB 40.000 40.000 42.637 -2.637 RESID 107 (F): H 8.720 8.720 8.252 0.468 RESID 108 (S): N 121.500 121.500 121.766 -0.266 RESID 108 (S): C 171.500 171.500 172.643 -1.143 RESID 108 (S): CA 55.900 55.900 56.673 -0.773 RESID 108 (S): CB 65.500 65.500 66.319 -0.819 RESID 108 (S): H 7.880 7.880 7.935 -0.055 RESID 109 (Y): N 117.900 117.900 118.368 -0.468 RESID 109 (Y): C 173.100 173.100 173.476 -0.376 RESID 109 (Y): CA 55.100 55.100 56.024 -0.924 RESID 109 (Y): CB 39.500 39.500 41.628 -2.128 RESID 109 (Y): H 8.510 8.510 8.405 0.105 RESID 110 (G): N 105.900 105.900 106.031 -0.131 RESID 110 (G): C 171.400 171.400 171.452 -0.052 RESID 110 (G): CA 45.800 45.800 45.847 -0.047 RESID 110 (G): H 8.810 8.810 8.333 0.477 RESID 111 (A): N 118.900 118.900 120.273 -1.373 RESID 111 (A): C 174.400 174.400 175.096 -0.696 RESID 111 (A): CA 50.700 50.700 50.922 -0.222 RESID 111 (A): CB 21.800 21.800 22.817 -1.017 RESID 111 (A): H 8.140 8.140 7.817 0.323 RESID 112 (G): N 105.500 105.500 105.837 -0.337 RESID 112 (G): C 169.600 169.600 171.708 -2.108 RESID 112 (G): CA 44.900 44.900 44.944 -0.044 RESID 112 (G): H 7.640 7.640 8.449 -0.809 RESID 113 (L): N 115.900 115.900 119.209 -3.309 RESID 113 (L): C 174.800 174.800 175.098 -0.298 RESID 113 (L): CA 52.300 52.300 54.195 -1.895 RESID 113 (L): CB 46.200 46.200 46.804 -0.604 RESID 113 (L): H 8.830 8.830 8.630 0.200 RESID 114 (Q): N 115.500 115.500 120.930 -5.430 RESID 114 (Q): C 176.500 176.500 174.784 1.716 RESID 114 (Q): CA 53.400 53.400 54.245 -0.845 RESID 114 (Q): CB 32.900 32.900 32.467 0.433 RESID 114 (Q): H 7.780 7.780 8.488 -0.708 RESID 115 (F): N 126.100 126.100 126.552 -0.452 RESID 115 (F): C 175.300 175.300 173.428 1.872 RESID 115 (F): CA 54.800 54.800 56.915 -2.115 RESID 115 (F): CB 42.800 42.800 43.187 -0.387 RESID 115 (F): H 9.630 9.630 8.837 0.793 RESID 116 (N): N 119.800 119.800 125.410 -5.610 RESID 116 (N): CA 50.900 50.900 49.007 1.893 RESID 116 (N): CB 40.400 40.400 39.515 0.885 RESID 116 (N): H 9.430 9.430 8.063 1.367 RESID 117 (P): CA 63.700 63.700 62.286 1.414 RESID 118 (M): N 110.600 110.600 116.416 -5.816 RESID 118 (M): C 170.200 170.200 176.496 -6.296 RESID 118 (M): CA 53.800 53.800 57.447 -3.647 RESID 118 (M): CB 35.600 35.600 32.448 3.152 RESID 118 (M): H 7.240 7.240 8.265 -1.025 RESID 119 (E): N 120.000 120.000 118.370 1.630 RESID 119 (E): C 176.500 176.500 175.937 0.563 RESID 119 (E): CA 58.900 58.900 56.627 2.273 RESID 119 (E): CB 28.200 28.200 30.137 -1.937 RESID 119 (E): H 8.950 8.950 8.044 0.906 RESID 120 (N): N 112.000 112.000 117.966 -5.966 RESID 120 (N): C 174.500 174.500 174.877 -0.377 RESID 120 (N): CA 53.000 53.000 53.594 -0.595 RESID 120 (N): CB 38.300 38.300 37.877 0.423 RESID 120 (N): H 8.300 8.300 8.649 -0.349 RESID 121 (V): N 118.000 118.000 111.067 6.933 RESID 121 (V): C 174.400 174.400 174.331 0.069 RESID 121 (V): CA 60.300 60.300 59.102 1.198 RESID 121 (V): CB 34.900 34.900 35.599 -0.699 RESID 121 (V): H 7.540 7.540 6.965 0.575 RESID 122 (A): N 126.100 126.100 123.921 2.179 RESID 122 (A): C 174.900 174.900 176.059 -1.159 RESID 122 (A): CA 49.300 49.300 49.980 -0.680 RESID 122 (A): CB 22.800 22.800 22.379 0.421 RESID 122 (A): H 8.130 8.130 8.316 -0.186 RESID 123 (L): N 119.800 119.800 121.336 -1.536 RESID 123 (L): C 174.300 174.300 176.018 -1.718 RESID 123 (L): CA 53.200 53.200 52.458 0.743 RESID 123 (L): CB 43.900 43.900 43.770 0.130 RESID 123 (L): H 8.890 8.890 8.373 0.517 RESID 124 (D): N 126.600 126.600 120.354 6.246 RESID 124 (D): C 171.900 171.900 174.826 -2.926 RESID 124 (D): CA 53.500 53.500 51.928 1.572 RESID 124 (D): CB 47.000 47.000 43.083 3.917 RESID 124 (D): H 8.480 8.480 8.212 0.268 RESID 125 (F): N 123.000 123.000 122.137 0.863 RESID 125 (F): C 173.800 173.800 174.832 -1.032 RESID 125 (F): CA 55.300 55.300 56.729 -1.429 RESID 125 (F): CB 42.300 42.300 42.591 -0.291 RESID 125 (F): H 8.590 8.590 8.385 0.205 RESID 126 (S): N 118.700 118.700 117.377 1.323 RESID 126 (S): C 171.300 171.300 172.206 -0.906 RESID 126 (S): CA 57.800 57.800 56.907 0.893 RESID 126 (S): CB 66.600 66.600 66.139 0.461 RESID 126 (S): H 9.280 9.280 8.583 0.697 RESID 127 (Y): N 117.900 117.900 126.341 -8.441 RESID 127 (Y): C 174.100 174.100 173.610 0.490 RESID 127 (Y): CA 54.800 54.800 56.466 -1.666 RESID 127 (Y): CB 42.200 42.200 41.079 1.121 RESID 127 (Y): H 8.390 8.390 8.407 -0.017 RESID 128 (E): N 129.900 129.900 127.504 2.396 RESID 128 (E): C 172.200 172.200 173.917 -1.717 RESID 128 (E): CA 53.700 53.700 54.372 -0.672 RESID 128 (E): CB 33.400 33.400 33.143 0.257 RESID 128 (E): H 8.430 8.430 7.794 0.636 RESID 129 (Q): N 127.300 127.300 124.720 2.580 RESID 129 (Q): C 173.600 173.600 173.654 -0.054 RESID 129 (Q): CA 53.000 53.000 53.920 -0.920 RESID 129 (Q): CB 31.000 31.000 32.303 -1.303 RESID 129 (Q): H 9.160 9.160 8.241 0.919 RESID 130 (S): N 118.300 118.300 120.578 -2.278 RESID 130 (S): C 173.700 173.700 172.338 1.362 RESID 130 (S): CA 56.100 56.100 57.117 -1.017 RESID 130 (S): CB 65.800 65.800 65.643 0.157 RESID 130 (S): H 8.410 8.410 8.523 -0.113 RESID 131 (R): N 126.500 126.500 128.926 -2.426 RESID 131 (R): C 174.600 174.600 174.107 0.493 RESID 131 (R): CA 54.900 54.900 54.596 0.304 RESID 131 (R): CB 30.600 30.600 33.252 -2.652 RESID 131 (R): H 7.610 7.610 8.548 -0.938 RESID 132 (I): N 129.200 129.200 126.239 2.961 RESID 132 (I): C 175.200 175.200 173.934 1.266 RESID 132 (I): CA 58.600 58.600 59.778 -1.178 RESID 132 (I): CB 38.300 38.300 41.261 -2.961 RESID 132 (I): H 8.680 8.680 8.088 0.592 RESID 133 (R): N 126.800 126.800 131.151 -4.351 RESID 133 (R): CA 57.700 57.700 58.352 -0.652 RESID 133 (R): CB 27.200 27.200 29.353 -2.153 RESID 133 (R): H 9.310 9.310 9.038 0.272 RESID 135 (V): N 124.000 124.000 125.193 -1.193 RESID 135 (V): C 174.500 174.500 173.696 0.804 RESID 135 (V): CA 61.400 61.400 61.812 -0.412 RESID 135 (V): CB 32.200 32.200 34.219 -2.019 RESID 135 (V): H 8.130 8.130 8.273 -0.143 RESID 136 (D): N 127.200 127.200 127.118 0.082 RESID 136 (D): C 175.000 175.000 174.748 0.252 RESID 136 (D): CA 53.700 53.700 53.059 0.641 RESID 136 (D): CB 40.800 40.800 43.044 -2.244 RESID 136 (D): H 8.070 8.070 8.060 0.010 RESID 137 (V): N 124.400 124.400 125.950 -1.550 RESID 137 (V): C 174.800 174.800 174.862 -0.062 RESID 137 (V): CA 60.200 60.200 60.507 -0.307 RESID 137 (V): CB 32.400 32.400 34.307 -1.907 RESID 137 (V): H 8.680 8.680 8.528 0.152 RESID 138 (G): N 117.600 117.600 114.040 3.560 RESID 138 (G): C 172.700 172.700 172.095 0.605 RESID 138 (G): CA 44.300 44.300 43.651 0.649 RESID 138 (G): H 8.270 8.270 8.578 -0.308 RESID 139 (T): N 123.800 123.800 121.016 2.784 RESID 139 (T): C 172.000 172.000 172.986 -0.986 RESID 139 (T): CA 60.600 60.600 61.125 -0.525 RESID 139 (T): CB 69.600 69.600 72.040 -2.440 RESID 139 (T): H 8.680 8.680 7.892 0.788 RESID 140 (W): N 126.300 126.300 127.434 -1.134 RESID 140 (W): C 175.300 175.300 174.891 0.409 RESID 140 (W): CA 55.700 55.700 56.361 -0.661 RESID 140 (W): CB 32.200 32.200 31.586 0.614 RESID 140 (W): H 8.370 8.370 8.454 -0.084 RESID 141 (I): N 122.700 122.700 123.233 -0.533 RESID 141 (I): C 174.700 174.700 173.325 1.375 RESID 141 (I): CA 60.000 60.000 58.940 1.060 RESID 141 (I): CB 40.300 40.300 41.916 -1.616 RESID 141 (I): H 8.870 8.870 8.169 0.701 RESID 142 (A): N 127.300 127.300 128.756 -1.456 RESID 142 (A): C 175.600 175.600 175.225 0.375 RESID 142 (A): CA 50.300 50.300 50.019 0.281 RESID 142 (A): CB 21.700 21.700 22.858 -1.158 RESID 142 (A): H 8.160 8.160 7.894 0.267 RESID 143 (G): N 108.500 108.500 107.518 0.982 RESID 143 (G): C 172.000 172.000 171.989 0.011 RESID 143 (G): CA 44.900 44.900 44.733 0.167 RESID 143 (G): H 9.470 9.470 8.066 1.404 RESID 144 (V): N 113.500 113.500 113.747 -0.247 RESID 144 (V): C 173.700 173.700 174.164 -0.464 RESID 144 (V): CA 57.900 57.900 58.287 -0.387 RESID 144 (V): CB 35.300 35.300 35.312 -0.012 RESID 144 (V): H 8.630 8.630 8.636 -0.006 RESID 145 (G): N 107.400 107.400 109.740 -2.340 RESID 145 (G): C 171.300 171.300 171.832 -0.532 RESID 145 (G): CA 46.000 46.000 44.326 1.674 RESID 145 (G): H 8.400 8.400 8.361 0.039 RESID 146 (Y): N 119.200 119.200 117.447 1.753 RESID 146 (Y): C 172.400 172.400 174.022 -1.622 RESID 146 (Y): CA 55.000 55.000 55.718 -0.717 RESID 146 (Y): CB 42.900 42.900 41.644 1.256 RESID 146 (Y): H 8.040 8.040 8.357 -0.317 RESID 147 (R): N 125.800 125.800 126.140 -0.340 RESID 147 (R): C 174.200 174.200 174.881 -0.681 RESID 147 (R): CA 53.100 53.100 54.959 -1.859 RESID 147 (R): CB 32.400 32.400 32.732 -0.332 RESID 147 (R): H 7.720 7.720 8.621 -0.901 N HA C CA CB H RESID 3 (S): 1.225 ----- 2.329 -0.874 -0.348 0.248 RESID 4 (T): -6.007 ----- 1.433 -0.673 -1.023 0.443 RESID 5 (V): 2.219 ----- -0.286 -1.273 -0.019 0.539 RESID 6 (T): -6.850 ----- -0.217 -2.629 -1.554 0.441 RESID 7 (G): -4.229 ----- 0.580 0.152 ----- 0.112 RESID 8 (G): -1.173 ----- 1.511 0.665 ----- 1.567 RESID 9 (Y): 3.895 ----- -0.626 1.969 -0.859 0.198 RESID 10 (A): 3.141 ----- -1.271 -2.361 -0.650 -1.762 RESID 11 (Q): -1.363 ----- -0.163 -0.585 -0.275 0.010 RESID 12 (S): 5.836 ----- -0.180 -0.200 -2.441 0.405 RESID 13 (D): 0.809 ----- 0.747 -0.320 -3.138 0.510 RESID 14 (A): 0.568 ----- -0.451 -0.671 -0.519 0.243 RESID 15 (Q): -4.203 ----- -0.204 0.027 -1.480 -0.134 RESID 16 (G): -1.181 ----- 0.296 -0.149 ----- -0.135 RESID 17 (Q): -0.255 ----- 1.272 0.658 -2.855 0.502 RESID 18 (M): -2.724 ----- 0.270 0.882 0.091 -0.189 RESID 19 (N): -2.473 ----- 1.542 -0.369 -0.513 -0.164 RESID 20 (K): 2.791 ----- 1.707 0.333 -3.885 -0.046 RESID 21 (M): 0.658 ----- 0.033 -0.054 -3.248 0.036 RESID 22 (G): 2.934 ----- 2.657 -0.893 ----- -0.000 RESID 23 (G): 0.180 ----- 0.796 1.529 ----- -0.181 RESID 24 (F): 2.851 ----- -3.855 -1.440 -0.875 0.632 RESID 25 (N): -3.128 ----- -1.607 -1.249 0.085 0.504 RESID 26 (L): 2.764 ----- -0.064 -0.671 1.175 1.052 RESID 27 (K): -3.961 ----- -0.114 0.638 -0.304 0.036 RESID 28 (Y): 2.173 ----- -1.474 0.185 -0.467 0.225 RESID 29 (R): 5.051 ----- -2.009 -1.303 -0.870 0.473 RESID 30 (Y): 2.664 ----- 1.053 0.680 0.695 0.965 RESID 31 (E): 6.012 ----- -1.422 -0.091 -1.873 -0.382 RESID 32 (E): -2.150 ----- -0.338 -1.729 -0.856 0.295 RESID 33 (D): -4.517 ----- -0.156 -0.951 -0.805 -0.090 RESID 34 (N): -2.265 ----- -0.516 -0.333 -2.466 -0.028 RESID 35 (S): -3.483 ----- ----- -2.817 0.231 -1.073 RESID 36 (P): ----- ----- ----- 0.095 -0.867 ----- RESID 37 (L): 0.127 ----- -0.458 -0.250 -1.931 -0.125 RESID 38 (G): 5.813 ----- -0.159 -0.144 ----- 0.701 RESID 39 (V): -9.941 ----- -3.013 -1.720 1.241 0.649 RESID 40 (I): 3.760 ----- -2.604 0.115 2.125 0.752 RESID 41 (G): 0.923 ----- -0.349 -0.594 ----- 1.279 RESID 42 (S): -3.742 ----- -1.057 -1.230 -4.292 1.387 RESID 43 (F): 4.693 ----- -2.916 -0.745 1.415 0.403 RESID 44 (T): 6.225 ----- -2.107 -1.741 -0.769 0.199 RESID 45 (Y): -1.156 ----- -1.008 -1.465 -0.989 -0.699 RESID 46 (T): -0.361 ----- -1.440 -1.616 -0.299 -0.632 RESID 47 (E): -11.331 ----- ----- -0.813 -2.258 -0.460 RESID 48 (K): ----- ----- ----- 0.301 ----- ----- RESID 49 (S): 3.140 ----- 0.101 0.252 -0.625 0.288 RESID 50 (R): -1.641 ----- 1.043 0.021 -1.802 0.133 RESID 51 (T): -3.488 ----- 1.039 -0.519 -1.000 -0.099 RESID 52 (A): -0.822 ----- 0.383 1.071 -2.550 -0.002 RESID 53 (S): -0.510 ----- -1.297 -1.996 -0.791 -0.614 RESID 54 (S): 0.597 ----- 0.036 -0.648 -0.740 -0.215 RESID 55 (G): 2.066 ----- 0.127 -0.232 ----- 0.514 RESID 56 (D): 1.188 ----- -0.178 -0.549 -1.012 -0.303 RESID 57 (Y): -2.999 ----- 0.703 -0.969 -2.778 -0.314 RESID 58 (N): -2.747 ----- 0.742 0.563 -1.558 0.271 RESID 59 (K): 0.653 ----- -3.312 -0.856 -0.702 -0.374 RESID 60 (N): -2.082 ----- 1.016 -0.625 -1.873 -0.488 RESID 61 (Q): -3.978 ----- -0.540 -0.574 1.299 -0.099 RESID 62 (Y): -1.252 ----- -1.904 -0.082 -2.833 -0.079 RESID 63 (Y): 0.424 ----- 0.805 -0.214 -0.522 0.185 RESID 64 (G): -1.064 ----- 2.750 0.079 ----- 0.154 RESID 65 (I): 2.573 ----- 0.641 0.685 -1.824 0.568 RESID 66 (T): -5.853 ----- -0.399 -1.037 0.887 0.886 RESID 67 (A): -2.213 ----- 1.287 0.713 -0.447 0.872 RESID 68 (G): -2.700 ----- ----- 2.295 ----- 0.850 RESID 69 (P): ----- ----- ----- -1.138 -0.661 ----- RESID 70 (A): -0.355 ----- -0.405 -1.311 -1.641 0.056 RESID 71 (Y): 5.178 ----- -0.917 -1.673 -0.619 1.388 RESID 72 (R): 6.069 ----- -1.376 0.719 -3.460 0.085 RESID 73 (I): 2.239 ----- 0.883 1.741 ----- 0.258 RESID 74 (N): -11.395 ----- 0.453 -2.371 -1.122 -1.392 RESID 75 (D): -0.229 ----- 0.167 0.885 0.350 0.104 RESID 76 (W): -7.623 ----- 1.640 -3.344 ----- -0.072 RESID 77 (A): 5.850 ----- 0.024 0.359 -0.815 -0.192 RESID 78 (S): -1.318 ----- 3.220 -0.227 -1.495 -0.525 RESID 79 (I): -1.962 ----- -0.868 -1.232 -0.144 0.828 RESID 80 (Y): -3.499 ----- -2.279 -0.523 -1.710 -0.532 RESID 81 (G): -3.025 ----- -1.248 -0.365 ----- -0.408 RESID 82 (V): -6.472 ----- 0.390 -1.981 -0.527 -0.249 RESID 83 (V): -8.674 ----- 0.435 -0.303 ----- 0.673 RESID 84 (G): -3.087 ----- -0.270 0.934 ----- 0.490 RESID 85 (V): 7.229 ----- -1.665 0.792 0.533 0.663 RESID 86 (G): 3.614 ----- 0.785 -0.125 ----- 0.961 RESID 87 (Y): -0.987 ----- 0.211 -0.075 0.140 1.109 RESID 88 (G): -1.130 ----- 2.567 -0.208 ----- -0.381 RESID 89 (K): -15.809 ----- ----- -0.797 ----- 0.114 RESID 90 (F): ----- ----- ----- -0.412 ----- ----- RESID 91 (Q): 0.676 ----- 0.449 0.331 -1.439 -0.359 RESID 92 (T): 2.338 ----- 0.093 -0.102 -1.368 0.149 RESID 93 (T): 0.044 ----- 0.955 -0.589 -0.365 -0.228 RESID 94 (E): -2.443 ----- 0.897 0.367 -1.960 -0.133 RESID 95 (Y): -2.101 ----- ----- -0.334 -0.569 -0.382 RESID 96 (P): ----- ----- ----- 0.373 -1.369 ----- RESID 97 (T): -6.270 ----- 0.709 -0.110 -1.205 -0.215 RESID 98 (Y): -0.599 ----- 0.000 0.430 -1.385 -0.483 RESID 99 (K): -2.727 ----- -1.476 0.875 -2.370 -0.782 RESID 101 (D): 4.549 ----- -0.166 -0.509 -0.194 0.382 RESID 102 (T): -2.252 ----- -1.176 -3.274 -0.042 -0.214 RESID 104 (D): -1.273 ----- -1.654 -0.749 0.299 0.120 RESID 105 (Y): -9.566 ----- 2.084 -0.909 -1.157 -0.339 RESID 106 (G): -3.805 ----- 0.635 0.275 ----- 1.193 RESID 107 (F): -0.597 ----- 1.753 1.244 -2.637 0.468 RESID 108 (S): -0.266 ----- -1.143 -0.773 -0.819 -0.055 RESID 109 (Y): -0.468 ----- -0.376 -0.924 -2.128 0.105 RESID 110 (G): -0.131 ----- -0.052 -0.047 ----- 0.477 RESID 111 (A): -1.373 ----- -0.696 -0.222 -1.017 0.323 RESID 112 (G): -0.337 ----- -2.108 -0.044 ----- -0.809 RESID 113 (L): -3.309 ----- -0.298 -1.895 -0.604 0.200 RESID 114 (Q): -5.430 ----- 1.716 -0.845 0.433 -0.708 RESID 115 (F): -0.452 ----- 1.872 -2.115 -0.387 0.793 RESID 116 (N): -5.610 ----- ----- 1.893 0.885 1.367 RESID 117 (P): ----- ----- ----- 1.414 ----- ----- RESID 118 (M): -5.816 ----- -6.296 -3.647 3.152 -1.025 RESID 119 (E): 1.630 ----- 0.563 2.273 -1.937 0.906 RESID 120 (N): -5.966 ----- -0.377 -0.595 0.423 -0.349 RESID 121 (V): 6.933 ----- 0.069 1.198 -0.699 0.575 RESID 122 (A): 2.179 ----- -1.159 -0.680 0.421 -0.186 RESID 123 (L): -1.536 ----- -1.718 0.743 0.130 0.517 RESID 124 (D): 6.246 ----- -2.926 1.572 3.917 0.268 RESID 125 (F): 0.863 ----- -1.032 -1.429 -0.291 0.205 RESID 126 (S): 1.323 ----- -0.906 0.893 0.461 0.697 RESID 127 (Y): -8.441 ----- 0.490 -1.666 1.121 -0.017 RESID 128 (E): 2.396 ----- -1.717 -0.672 0.257 0.636 RESID 129 (Q): 2.580 ----- -0.054 -0.920 -1.303 0.919 RESID 130 (S): -2.278 ----- 1.362 -1.017 0.157 -0.113 RESID 131 (R): -2.426 ----- 0.493 0.304 -2.652 -0.938 RESID 132 (I): 2.961 ----- 1.266 -1.178 -2.961 0.592 RESID 133 (R): -4.351 ----- ----- -0.652 -2.153 0.272 RESID 135 (V): -1.193 ----- 0.804 -0.412 -2.019 -0.143 RESID 136 (D): 0.082 ----- 0.252 0.641 -2.244 0.010 RESID 137 (V): -1.550 ----- -0.062 -0.307 -1.907 0.152 RESID 138 (G): 3.560 ----- 0.605 0.649 ----- -0.308 RESID 139 (T): 2.784 ----- -0.986 -0.525 -2.440 0.788 RESID 140 (W): -1.134 ----- 0.409 -0.661 0.614 -0.084 RESID 141 (I): -0.533 ----- 1.375 1.060 -1.616 0.701 RESID 142 (A): -1.456 ----- 0.375 0.281 -1.158 0.267 RESID 143 (G): 0.982 ----- 0.011 0.167 ----- 1.404 RESID 144 (V): -0.247 ----- -0.464 -0.387 -0.012 -0.006 RESID 145 (G): -2.340 ----- -0.532 1.674 ----- 0.039 RESID 146 (Y): 1.753 ----- -1.622 -0.717 1.256 -0.317 RESID 147 (R): -0.340 ----- -0.681 -1.859 -0.332 -0.901 DATA CS_STAT_INFO N RMS: 4.029 ppm Count: 137 Average Difference: 0.822 +/- 3.959 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.398 ppm Count: 130 Average Difference: 0.154 +/- 1.395 ppm DATA CS_STAT_INFO CA RMS: 1.142 ppm Count: 143 Average Difference: 0.352 +/- 1.090 ppm DATA CS_STAT_INFO CB RMS: 1.577 ppm Count: 116 Average Difference: 0.832 +/- 1.345 ppm DATA CS_STAT_INFO HN RMS: 0.594 ppm Count: 137 Average Difference: -0.139 +/- 0.579 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (T): N 112.900 112.900 117.377 -4.477 RESID 2 (T): C 173.400 173.400 173.618 -0.218 RESID 2 (T): CA 60.600 60.600 61.678 -1.078 RESID 2 (T): CB 71.600 71.600 71.334 0.266 RESID 2 (T): H 8.280 8.280 8.351 -0.071 RESID 3 (S): N 120.900 120.900 120.123 0.777 RESID 3 (S): C 175.500 175.500 172.999 2.501 RESID 3 (S): CA 56.500 56.500 56.654 -0.154 RESID 3 (S): CB 65.000 65.000 66.258 -1.258 RESID 3 (S): H 8.860 8.860 8.588 0.272 RESID 4 (T): N 116.800 116.800 118.381 -1.581 RESID 4 (T): C 174.500 174.500 172.958 1.542 RESID 4 (T): CA 60.900 60.900 61.633 -0.733 RESID 4 (T): CB 70.200 70.200 71.239 -1.039 RESID 4 (T): H 8.550 8.550 7.887 0.663 RESID 5 (V): N 128.800 128.800 125.948 2.852 RESID 5 (V): C 174.500 174.500 174.672 -0.172 RESID 5 (V): CA 59.300 59.300 60.127 -0.827 RESID 5 (V): CB 33.500 33.500 33.402 0.098 RESID 5 (V): H 8.590 8.590 8.084 0.506 RESID 6 (T): N 115.300 115.300 121.120 -5.820 RESID 6 (T): C 172.800 172.800 172.877 -0.077 RESID 6 (T): CA 58.300 58.300 60.312 -2.012 RESID 6 (T): CB 70.500 70.500 71.438 -0.938 RESID 6 (T): H 8.700 8.700 8.029 0.671 RESID 7 (G): N 105.800 105.800 109.302 -3.502 RESID 7 (G): C 172.300 172.300 171.922 0.378 RESID 7 (G): CA 44.100 44.100 44.440 -0.340 RESID 7 (G): H 8.610 8.610 8.375 0.235 RESID 8 (G): N 106.400 106.400 108.157 -1.757 RESID 8 (G): C 172.900 172.900 172.093 0.807 RESID 8 (G): CA 45.500 45.500 44.912 0.588 RESID 8 (G): H 9.000 9.000 8.232 0.768 RESID 9 (Y): N 121.000 121.000 117.329 3.671 RESID 9 (Y): C 172.500 172.500 173.213 -0.713 RESID 9 (Y): CA 56.800 56.800 55.116 1.684 RESID 9 (Y): CB 40.500 40.500 41.276 -0.776 RESID 9 (Y): H 8.190 8.190 8.050 0.140 RESID 10 (A): N 126.600 126.600 123.199 3.401 RESID 10 (A): C 174.200 174.200 175.216 -1.016 RESID 10 (A): CA 48.200 48.200 50.655 -2.455 RESID 10 (A): CB 22.200 22.200 22.945 -0.745 RESID 10 (A): H 6.970 6.970 8.758 -1.788 RESID 11 (Q): N 119.300 119.300 121.830 -2.530 RESID 11 (Q): C 175.300 175.300 174.882 0.418 RESID 11 (Q): CA 53.700 53.700 54.279 -0.579 RESID 11 (Q): CB 32.500 32.500 32.303 0.197 RESID 11 (Q): H 8.290 8.290 8.748 -0.458 RESID 12 (S): N 124.100 124.100 120.316 3.784 RESID 12 (S): C 172.500 172.500 172.858 -0.358 RESID 12 (S): CA 56.900 56.900 56.642 0.258 RESID 12 (S): CB 63.600 63.600 65.239 -1.639 RESID 12 (S): H 9.220 9.220 8.677 0.543 RESID 13 (D): N 123.900 123.900 126.398 -2.498 RESID 13 (D): C 174.600 174.600 173.509 1.091 RESID 13 (D): CA 52.500 52.500 53.427 -0.927 RESID 13 (D): CB 41.900 41.900 44.907 -3.007 RESID 13 (D): H 9.080 9.080 8.393 0.687 RESID 14 (A): N 127.700 127.700 126.566 1.134 RESID 14 (A): C 176.000 176.000 175.987 0.013 RESID 14 (A): CA 49.800 49.800 50.691 -0.891 RESID 14 (A): CB 19.400 19.400 21.703 -2.303 RESID 14 (A): H 8.550 8.550 8.501 0.049 RESID 15 (Q): N 122.400 122.400 125.723 -3.323 RESID 15 (Q): C 176.500 176.500 176.534 -0.034 RESID 15 (Q): CA 56.800 56.800 56.591 0.209 RESID 15 (Q): CB 27.900 27.900 29.534 -1.634 RESID 15 (Q): H 8.310 8.310 8.345 -0.035 RESID 16 (G): N 112.200 112.200 113.647 -1.447 RESID 16 (G): C 174.400 174.400 173.557 0.843 RESID 16 (G): CA 44.900 44.900 44.779 0.121 RESID 16 (G): H 8.590 8.590 8.824 -0.234 RESID 17 (Q): N 119.300 119.300 120.229 -0.929 RESID 17 (Q): C 176.100 176.100 174.992 1.108 RESID 17 (Q): CA 54.600 54.600 54.878 -0.278 RESID 17 (Q): CB 28.400 28.400 30.731 -2.331 RESID 17 (Q): H 8.080 8.080 7.643 0.437 RESID 18 (M): N 119.800 119.800 121.453 -1.653 RESID 18 (M): C 175.400 175.400 175.870 -0.470 RESID 18 (M): CA 55.700 55.700 55.299 0.401 RESID 18 (M): CB 31.800 31.800 33.678 -1.878 RESID 18 (M): H 8.370 8.370 8.414 -0.044 RESID 19 (N): N 117.900 117.900 117.914 -0.014 RESID 19 (N): C 174.400 174.400 173.699 0.701 RESID 19 (N): CA 52.300 52.300 53.725 -1.425 RESID 19 (N): CB 39.400 39.400 38.787 0.613 RESID 19 (N): H 7.990 7.990 8.630 -0.640 RESID 20 (K): N 120.800 120.800 120.817 -0.017 RESID 20 (K): C 176.300 176.300 176.097 0.203 RESID 20 (K): CA 55.700 55.700 56.124 -0.424 RESID 20 (K): CB 31.900 31.900 33.972 -2.072 RESID 20 (K): H 8.340 8.340 8.365 -0.025 RESID 21 (M): N 120.000 120.000 118.355 1.645 RESID 21 (M): C 175.000 175.000 174.775 0.225 RESID 21 (M): CA 54.500 54.500 54.542 -0.042 RESID 21 (M): CB 34.600 34.600 37.548 -2.948 RESID 21 (M): H 8.480 8.480 8.185 0.295 RESID 22 (G): N 110.900 110.900 107.234 3.666 RESID 22 (G): C 175.000 175.000 172.528 2.472 RESID 22 (G): CA 43.600 43.600 44.120 -0.520 RESID 22 (G): H 8.370 8.370 8.299 0.071 RESID 23 (G): N 110.600 110.600 109.933 0.667 RESID 23 (G): C 172.400 172.400 172.055 0.345 RESID 23 (G): CA 45.900 45.900 44.535 1.365 RESID 23 (G): H 8.200 8.200 8.371 -0.171 RESID 24 (F): N 121.900 121.900 116.092 5.808 RESID 24 (F): C 169.600 169.600 173.243 -3.643 RESID 24 (F): CA 54.600 54.600 55.143 -0.543 RESID 24 (F): CB 43.000 43.000 42.506 0.494 RESID 24 (F): H 9.310 9.310 8.142 1.168 RESID 25 (N): N 117.900 117.900 119.171 -1.271 RESID 25 (N): C 172.100 172.100 173.630 -1.530 RESID 25 (N): CA 50.600 50.600 52.637 -2.037 RESID 25 (N): CB 42.100 42.100 42.913 -0.813 RESID 25 (N): H 8.390 8.390 8.591 -0.201 RESID 26 (L): N 125.500 125.500 123.992 1.508 RESID 26 (L): C 175.400 175.400 175.543 -0.143 RESID 26 (L): CA 53.100 53.100 53.856 -0.756 RESID 26 (L): CB 46.200 46.200 45.459 0.741 RESID 26 (L): H 9.260 9.260 8.130 1.130 RESID 27 (K): N 117.600 117.600 120.058 -2.458 RESID 27 (K): C 174.700 174.700 175.185 -0.485 RESID 27 (K): CA 55.000 55.000 54.502 0.498 RESID 27 (K): CB 36.300 36.300 36.675 -0.375 RESID 27 (K): H 8.770 8.770 8.133 0.637 RESID 28 (Y): N 120.700 120.700 123.207 -2.507 RESID 28 (Y): C 172.300 172.300 173.633 -1.333 RESID 28 (Y): CA 55.700 55.700 56.624 -0.924 RESID 28 (Y): CB 41.600 41.600 42.819 -1.219 RESID 28 (Y): H 8.330 8.330 8.474 -0.144 RESID 29 (R): N 129.600 129.600 127.391 2.209 RESID 29 (R): C 172.500 172.500 173.570 -1.070 RESID 29 (R): CA 52.700 52.700 53.956 -1.256 RESID 29 (R): CB 33.900 33.900 34.588 -0.688 RESID 29 (R): H 8.700 8.700 7.757 0.943 RESID 30 (Y): N 126.300 126.300 126.340 -0.040 RESID 30 (Y): C 174.800 174.800 173.503 1.297 RESID 30 (Y): CA 56.500 56.500 57.027 -0.527 RESID 30 (Y): CB 42.000 42.000 42.641 -0.641 RESID 30 (Y): H 8.820 8.820 8.051 0.769 RESID 31 (E): N 128.000 128.000 123.744 4.256 RESID 31 (E): C 174.200 174.200 174.373 -0.173 RESID 31 (E): CA 54.500 54.500 54.384 0.116 RESID 31 (E): CB 31.900 31.900 34.524 -2.624 RESID 31 (E): H 8.190 8.190 7.616 0.574 RESID 32 (E): N 121.200 121.200 121.699 -0.499 RESID 32 (E): C 176.600 176.600 175.865 0.735 RESID 32 (E): CA 54.100 54.100 55.497 -1.397 RESID 32 (E): CB 29.900 29.900 30.442 -0.542 RESID 32 (E): H 8.990 8.990 8.605 0.385 RESID 33 (D): N 120.900 120.900 125.920 -5.020 RESID 33 (D): C 176.700 176.700 176.599 0.101 RESID 33 (D): CA 55.400 55.400 56.712 -1.312 RESID 33 (D): CB 39.800 39.800 40.759 -0.959 RESID 33 (D): H 8.510 8.510 8.657 -0.147 RESID 34 (N): N 114.600 114.600 116.452 -1.852 RESID 34 (N): C 174.100 174.100 174.968 -0.868 RESID 34 (N): CA 53.100 53.100 53.646 -0.546 RESID 34 (N): CB 37.400 37.400 39.135 -1.734 RESID 34 (N): H 8.370 8.370 8.258 0.112 RESID 35 (S): N 112.400 112.400 115.205 -2.805 RESID 35 (S): CA 54.000 54.000 56.432 -2.433 RESID 35 (S): CB 64.400 64.400 63.791 0.609 RESID 35 (S): H 7.140 7.140 7.748 -0.608 RESID 36 (P): CA 62.900 62.900 62.822 0.078 RESID 36 (P): CB 31.200 31.200 32.110 -0.910 RESID 37 (L): N 122.800 122.800 123.437 -0.637 RESID 37 (L): C 176.200 176.200 176.152 0.048 RESID 37 (L): CA 53.500 53.500 54.209 -0.709 RESID 37 (L): CB 43.100 43.100 45.334 -2.233 RESID 37 (L): H 7.840 7.840 8.072 -0.232 RESID 38 (G): N 116.500 116.500 113.048 3.452 RESID 38 (G): C 172.700 172.700 172.768 -0.068 RESID 38 (G): CA 44.300 44.300 44.608 -0.308 RESID 38 (G): H 8.970 8.970 8.303 0.667 RESID 39 (V): N 116.200 116.200 126.432 -10.232 RESID 39 (V): C 171.700 171.700 174.677 -2.977 RESID 39 (V): CA 58.700 58.700 61.489 -2.789 RESID 39 (V): CB 35.400 35.400 34.752 0.648 RESID 39 (V): H 7.880 7.880 7.563 0.317 RESID 40 (I): N 124.500 124.500 125.944 -1.444 RESID 40 (I): C 171.600 171.600 174.929 -3.329 RESID 40 (I): CA 58.200 58.200 59.487 -1.287 RESID 40 (I): CB 43.700 43.700 41.300 2.400 RESID 40 (I): H 9.050 9.050 8.272 0.778 RESID 41 (G): N 111.400 111.400 113.058 -1.658 RESID 41 (G): C 171.900 171.900 172.154 -0.254 RESID 41 (G): CA 42.800 42.800 43.586 -0.786 RESID 41 (G): H 8.850 8.850 8.451 0.399 RESID 42 (S): N 116.500 116.500 118.988 -2.488 RESID 42 (S): C 171.900 171.900 173.053 -1.153 RESID 42 (S): CA 55.900 55.900 55.911 -0.011 RESID 42 (S): CB 62.300 62.300 66.224 -3.924 RESID 42 (S): H 9.080 9.080 8.043 1.037 RESID 43 (F): N 128.900 128.900 123.114 5.786 RESID 43 (F): C 172.600 172.600 175.641 -3.041 RESID 43 (F): CA 55.800 55.800 55.998 -0.199 RESID 43 (F): CB 42.700 42.700 41.418 1.282 RESID 43 (F): H 9.170 9.170 8.448 0.722 RESID 44 (T): N 126.300 126.300 116.208 10.092 RESID 44 (T): C 171.100 171.100 172.912 -1.812 RESID 44 (T): CA 60.000 60.000 59.819 0.181 RESID 44 (T): CB 69.700 69.700 71.210 -1.510 RESID 44 (T): H 8.710 8.710 8.413 0.297 RESID 45 (Y): N 125.400 125.400 126.791 -1.391 RESID 45 (Y): C 173.800 173.800 173.540 0.260 RESID 45 (Y): CA 55.400 55.400 56.232 -0.832 RESID 45 (Y): CB 40.700 40.700 41.721 -1.021 RESID 45 (Y): H 8.080 8.080 8.168 -0.088 RESID 46 (T): N 117.200 117.200 124.206 -7.006 RESID 46 (T): C 171.600 171.600 172.542 -0.942 RESID 46 (T): CA 58.500 58.500 60.855 -2.355 RESID 46 (T): CB 71.100 71.100 71.239 -0.139 RESID 46 (T): H 8.500 8.500 8.345 0.155 RESID 47 (E): N 111.600 111.600 124.312 -12.712 RESID 47 (E): CA 54.100 54.100 55.518 -1.418 RESID 47 (E): CB 32.100 32.100 34.150 -2.050 RESID 47 (E): H 8.130 8.130 8.850 -0.720 RESID 48 (K): CA 55.900 55.900 55.666 0.234 RESID 49 (S): N 123.300 123.300 119.668 3.632 RESID 49 (S): C 174.100 174.100 174.011 0.089 RESID 49 (S): CA 58.000 58.000 58.010 -0.010 RESID 49 (S): CB 63.700 63.700 63.828 -0.128 RESID 49 (S): H 8.880 8.880 8.565 0.315 RESID 50 (R): N 123.700 123.700 125.297 -1.597 RESID 50 (R): C 176.100 176.100 174.675 1.425 RESID 50 (R): CA 55.900 55.900 56.133 -0.233 RESID 50 (R): CB 30.600 30.600 32.451 -1.851 RESID 50 (R): H 8.530 8.530 8.490 0.040 RESID 51 (T): N 115.100 115.100 117.407 -2.307 RESID 51 (T): C 174.400 174.400 173.006 1.394 RESID 51 (T): CA 61.100 61.100 61.645 -0.545 RESID 51 (T): CB 69.200 69.200 69.710 -0.510 RESID 51 (T): H 8.200 8.200 8.402 -0.202 RESID 52 (A): N 126.300 126.300 128.930 -2.630 RESID 52 (A): C 178.100 178.100 177.269 0.831 RESID 52 (A): CA 52.000 52.000 50.739 1.261 RESID 52 (A): CB 18.800 18.800 21.551 -2.751 RESID 52 (A): H 8.400 8.400 8.710 -0.310 RESID 53 (S): N 115.000 115.000 116.100 -1.100 RESID 53 (S): C 174.800 174.800 174.799 0.001 RESID 53 (S): CA 58.500 58.500 60.476 -1.976 RESID 53 (S): CB 62.500 62.500 63.507 -1.007 RESID 53 (S): H 8.260 8.260 8.662 -0.402 RESID 54 (S): N 116.700 116.700 113.422 3.278 RESID 54 (S): C 175.000 175.000 174.718 0.282 RESID 54 (S): CA 58.300 58.300 58.538 -0.238 RESID 54 (S): CB 62.700 62.700 63.875 -1.175 RESID 54 (S): H 8.020 8.020 7.523 0.497 RESID 55 (G): N 110.700 110.700 111.916 -1.216 RESID 55 (G): C 173.700 173.700 174.067 -0.367 RESID 55 (G): CA 44.700 44.700 45.175 -0.475 RESID 55 (G): H 8.180 8.180 8.604 -0.424 RESID 56 (D): N 120.500 120.500 119.372 1.128 RESID 56 (D): C 175.500 175.500 175.366 0.134 RESID 56 (D): CA 53.700 53.700 55.183 -1.483 RESID 56 (D): CB 40.500 40.500 41.434 -0.934 RESID 56 (D): H 7.840 7.840 8.151 -0.311 RESID 57 (Y): N 120.800 120.800 121.782 -0.982 RESID 57 (Y): C 175.500 175.500 174.818 0.682 RESID 57 (Y): CA 57.100 57.100 57.773 -0.673 RESID 57 (Y): CB 37.900 37.900 41.405 -3.505 RESID 57 (Y): H 8.070 8.070 8.498 -0.428 RESID 58 (N): N 121.200 121.200 121.564 -0.364 RESID 58 (N): C 173.900 173.900 174.545 -0.645 RESID 58 (N): CA 52.500 52.500 52.993 -0.493 RESID 58 (N): CB 39.100 39.100 38.876 0.224 RESID 58 (N): H 8.190 8.190 7.603 0.587 RESID 59 (K): N 120.700 120.700 119.416 1.284 RESID 59 (K): C 171.600 171.600 175.320 -3.720 RESID 59 (K): CA 55.200 55.200 55.840 -0.640 RESID 59 (K): CB 33.800 33.800 34.127 -0.327 RESID 59 (K): H 8.110 8.110 8.560 -0.450 RESID 60 (N): N 122.100 122.100 121.233 0.867 RESID 60 (N): C 175.200 175.200 174.149 1.051 RESID 60 (N): CA 51.800 51.800 51.657 0.143 RESID 60 (N): CB 39.800 39.800 41.083 -1.283 RESID 60 (N): H 8.270 8.270 8.698 -0.428 RESID 61 (Q): N 119.800 119.800 122.760 -2.960 RESID 61 (Q): C 173.400 173.400 174.258 -0.858 RESID 61 (Q): CA 54.400 54.400 54.307 0.093 RESID 61 (Q): CB 34.900 34.900 32.883 2.017 RESID 61 (Q): H 8.470 8.470 7.804 0.666 RESID 62 (Y): N 122.900 122.900 120.244 2.656 RESID 62 (Y): C 171.500 171.500 174.728 -3.228 RESID 62 (Y): CA 56.400 56.400 55.859 0.541 RESID 62 (Y): CB 39.800 39.800 41.542 -1.742 RESID 62 (Y): H 8.550 8.550 8.318 0.232 RESID 63 (Y): N 123.100 123.100 123.968 -0.868 RESID 63 (Y): C 174.000 174.000 173.974 0.026 RESID 63 (Y): CA 54.300 54.300 55.906 -1.606 RESID 63 (Y): CB 41.400 41.400 43.178 -1.778 RESID 63 (Y): H 8.270 8.270 8.702 -0.432 RESID 64 (G): N 106.200 106.200 113.625 -7.425 RESID 64 (G): C 174.200 174.200 171.391 2.809 RESID 64 (G): CA 44.200 44.200 43.762 0.438 RESID 64 (G): H 8.580 8.580 8.179 0.401 RESID 65 (I): N 127.900 127.900 124.779 3.121 RESID 65 (I): C 174.400 174.400 173.675 0.725 RESID 65 (I): CA 59.700 59.700 59.206 0.494 RESID 65 (I): CB 39.300 39.300 41.166 -1.866 RESID 65 (I): H 8.940 8.940 8.588 0.352 RESID 66 (T): N 115.300 115.300 123.711 -8.411 RESID 66 (T): C 172.500 172.500 172.226 0.274 RESID 66 (T): CA 58.400 58.400 60.265 -1.865 RESID 66 (T): CB 72.900 72.900 71.484 1.416 RESID 66 (T): H 8.750 8.750 7.909 0.841 RESID 67 (A): N 119.100 119.100 125.191 -6.091 RESID 67 (A): C 176.500 176.500 175.052 1.448 RESID 67 (A): CA 51.400 51.400 50.147 1.253 RESID 67 (A): CB 22.100 22.100 22.881 -0.781 RESID 67 (A): H 9.240 9.240 8.410 0.830 RESID 68 (G): N 104.300 104.300 106.716 -2.416 RESID 68 (G): CA 45.600 45.600 43.187 2.413 RESID 68 (G): H 8.830 8.830 8.059 0.771 RESID 69 (P): CA 61.000 61.000 62.146 -1.146 RESID 69 (P): CB 32.600 32.600 33.294 -0.694 RESID 70 (A): N 120.000 120.000 120.412 -0.412 RESID 70 (A): C 175.200 175.200 175.720 -0.520 RESID 70 (A): CA 49.300 49.300 50.692 -1.392 RESID 70 (A): CB 20.800 20.800 22.546 -1.746 RESID 70 (A): H 7.760 7.760 7.737 0.023 RESID 71 (Y): N 125.400 125.400 120.396 5.004 RESID 71 (Y): C 173.900 173.900 174.956 -1.056 RESID 71 (Y): CA 55.700 55.700 57.419 -1.719 RESID 71 (Y): CB 41.500 41.500 42.179 -0.679 RESID 71 (Y): H 9.640 9.640 8.790 0.850 RESID 72 (R): N 131.000 131.000 126.482 4.518 RESID 72 (R): C 173.900 173.900 175.277 -1.377 RESID 72 (R): CA 55.700 55.700 55.756 -0.056 RESID 72 (R): CB 29.300 29.300 30.730 -1.430 RESID 72 (R): H 8.780 8.780 8.892 -0.112 RESID 73 (I): N 129.200 129.200 126.467 2.733 RESID 73 (I): C 176.200 176.200 176.352 -0.152 RESID 73 (I): CA 62.500 62.500 61.713 0.787 RESID 73 (I): H 8.380 8.380 8.680 -0.300 RESID 74 (N): N 114.600 114.600 119.515 -4.915 RESID 74 (N): C 174.600 174.600 175.866 -1.266 RESID 74 (N): CA 51.600 51.600 53.185 -1.585 RESID 74 (N): CB 36.700 36.700 39.653 -2.953 RESID 74 (N): H 7.870 7.870 8.144 -0.274 RESID 75 (D): N 113.700 113.700 124.576 -10.876 RESID 75 (D): C 175.500 175.500 177.383 -1.883 RESID 75 (D): CA 56.400 56.400 56.741 -0.341 RESID 75 (D): CB 39.500 39.500 40.321 -0.821 RESID 75 (D): H 8.270 8.270 8.679 -0.409 RESID 76 (W): N 113.500 113.500 118.808 -5.308 RESID 76 (W): C 176.100 176.100 175.723 0.377 RESID 76 (W): CA 55.500 55.500 58.779 -3.279 RESID 76 (W): H 7.960 7.960 7.904 0.056 RESID 77 (A): N 124.400 124.400 120.141 4.259 RESID 77 (A): C 175.300 175.300 175.920 -0.620 RESID 77 (A): CA 51.600 51.600 50.763 0.837 RESID 77 (A): CB 21.200 21.200 20.580 0.620 RESID 77 (A): H 7.670 7.670 7.648 0.022 RESID 78 (S): N 113.500 113.500 118.210 -4.710 RESID 78 (S): C 176.100 176.100 173.531 2.569 RESID 78 (S): CA 57.000 57.000 57.207 -0.207 RESID 78 (S): CB 64.900 64.900 66.235 -1.335 RESID 78 (S): H 8.010 8.010 7.755 0.255 RESID 79 (I): N 120.000 120.000 121.102 -1.102 RESID 79 (I): C 172.300 172.300 174.564 -2.264 RESID 79 (I): CA 58.000 58.000 60.057 -2.057 RESID 79 (I): CB 41.900 41.900 41.831 0.069 RESID 79 (I): H 8.950 8.950 8.362 0.588 RESID 80 (Y): N 119.800 119.800 121.173 -1.373 RESID 80 (Y): C 172.900 172.900 173.527 -0.627 RESID 80 (Y): CA 55.500 55.500 55.807 -0.307 RESID 80 (Y): CB 40.900 40.900 41.419 -0.519 RESID 80 (Y): H 8.220 8.220 8.387 -0.167 RESID 81 (G): N 105.500 105.500 107.268 -1.768 RESID 81 (G): C 170.700 170.700 172.135 -1.435 RESID 81 (G): CA 43.800 43.800 44.292 -0.492 RESID 81 (G): H 7.970 7.970 8.144 -0.174 RESID 82 (V): N 110.800 110.800 117.585 -6.785 RESID 82 (V): C 174.200 174.200 173.474 0.726 RESID 82 (V): CA 57.900 57.900 59.434 -1.534 RESID 82 (V): CB 35.100 35.100 35.697 -0.597 RESID 82 (V): H 8.430 8.430 8.410 0.020 RESID 83 (V): N 112.800 112.800 121.227 -8.427 RESID 83 (V): C 174.500 174.500 174.394 0.106 RESID 83 (V): CA 58.700 58.700 59.425 -0.725 RESID 83 (V): H 8.820 8.820 8.258 0.562 RESID 84 (G): N 108.200 108.200 111.784 -3.584 RESID 84 (G): C 171.200 171.200 171.552 -0.352 RESID 84 (G): CA 46.400 46.400 45.708 0.692 RESID 84 (G): H 8.450 8.450 8.212 0.238 RESID 85 (V): N 121.700 121.700 115.228 6.472 RESID 85 (V): C 172.400 172.400 174.173 -1.773 RESID 85 (V): CA 59.100 59.100 58.800 0.300 RESID 85 (V): CB 35.600 35.600 34.675 0.925 RESID 85 (V): H 8.730 8.730 8.213 0.517 RESID 86 (G): N 113.200 113.200 109.926 3.274 RESID 86 (G): C 171.900 171.900 172.108 -0.208 RESID 86 (G): CA 43.000 43.000 43.691 -0.691 RESID 86 (G): H 8.850 8.850 8.008 0.842 RESID 87 (Y): N 122.800 122.800 120.707 2.093 RESID 87 (Y): C 173.600 173.600 175.329 -1.729 RESID 87 (Y): CA 55.400 55.400 55.916 -0.515 RESID 87 (Y): CB 42.300 42.300 42.276 0.024 RESID 87 (Y): H 9.040 9.040 8.889 0.151 RESID 88 (G): N 111.800 111.800 109.500 2.300 RESID 88 (G): C 174.100 174.100 172.394 1.706 RESID 88 (G): CA 44.100 44.100 43.774 0.326 RESID 88 (G): H 7.890 7.890 9.168 -1.278 RESID 89 (K): N 106.400 106.400 124.291 -17.891 RESID 89 (K): CA 54.300 54.300 53.801 0.499 RESID 89 (K): H 8.610 8.610 7.997 0.613 RESID 90 (F): CA 54.900 54.900 56.919 -2.019 RESID 91 (Q): N 121.600 121.600 124.738 -3.138 RESID 91 (Q): C 175.900 175.900 175.690 0.210 RESID 91 (Q): CA 55.000 55.000 55.428 -0.429 RESID 91 (Q): CB 29.500 29.500 29.998 -0.498 RESID 91 (Q): H 8.270 8.270 8.562 -0.292 RESID 92 (T): N 116.500 116.500 116.839 -0.339 RESID 92 (T): C 174.400 174.400 173.345 1.055 RESID 92 (T): CA 60.600 60.600 60.767 -0.168 RESID 92 (T): CB 69.100 69.100 70.978 -1.879 RESID 92 (T): H 8.400 8.400 8.285 0.115 RESID 93 (T): N 115.600 115.600 114.959 0.641 RESID 93 (T): C 174.400 174.400 173.600 0.800 RESID 93 (T): CA 61.300 61.300 61.417 -0.117 RESID 93 (T): CB 68.700 68.700 69.390 -0.690 RESID 93 (T): H 8.040 8.040 8.225 -0.185 RESID 94 (E): N 122.800 122.800 124.094 -1.294 RESID 94 (E): C 175.500 175.500 174.731 0.769 RESID 94 (E): CA 56.500 56.500 56.312 0.188 RESID 94 (E): CB 29.100 29.100 31.073 -1.973 RESID 94 (E): H 8.290 8.290 8.364 -0.074 RESID 95 (Y): N 119.700 119.700 122.175 -2.475 RESID 95 (Y): CA 55.100 55.100 56.370 -1.270 RESID 95 (Y): CB 37.600 37.600 38.623 -1.023 RESID 95 (Y): H 7.850 7.850 8.237 -0.387 RESID 96 (P): CA 63.400 63.400 63.339 0.061 RESID 96 (P): CB 30.900 30.900 32.233 -1.333 RESID 97 (T): N 112.000 112.000 118.764 -6.764 RESID 97 (T): C 174.100 174.100 173.583 0.517 RESID 97 (T): CA 61.600 61.600 61.363 0.237 RESID 97 (T): CB 68.800 68.800 70.355 -1.555 RESID 97 (T): H 7.880 7.880 7.733 0.147 RESID 98 (Y): N 121.600 121.600 122.152 -0.552 RESID 98 (Y): C 175.000 175.000 176.090 -1.090 RESID 98 (Y): CA 57.200 57.200 58.012 -0.812 RESID 98 (Y): CB 37.800 37.800 39.074 -1.274 RESID 98 (Y): H 7.940 7.940 8.545 -0.605 RESID 99 (K): N 122.800 122.800 123.993 -1.193 RESID 99 (K): C 175.800 175.800 177.513 -1.713 RESID 99 (K): CA 55.600 55.600 55.125 0.475 RESID 99 (K): CB 32.100 32.100 34.137 -2.037 RESID 99 (K): H 7.990 7.990 8.588 -0.598 RESID 101 (D): N 122.400 122.400 119.187 3.213 RESID 101 (D): C 175.900 175.900 176.647 -0.747 RESID 101 (D): CA 53.700 53.700 53.857 -0.157 RESID 101 (D): CB 40.700 40.700 41.011 -0.311 RESID 101 (D): H 8.360 8.360 7.965 0.395 RESID 102 (T): N 115.300 115.300 117.644 -2.344 RESID 102 (T): C 173.600 173.600 174.723 -1.123 RESID 102 (T): CA 61.300 61.300 64.445 -3.144 RESID 102 (T): CB 69.200 69.200 69.361 -0.161 RESID 102 (T): H 8.270 8.270 8.716 -0.446 RESID 104 (D): N 121.400 121.400 121.512 -0.112 RESID 104 (D): C 172.900 172.900 175.469 -2.569 RESID 104 (D): CA 53.400 53.400 53.408 -0.008 RESID 104 (D): CB 43.000 43.000 43.091 -0.091 RESID 104 (D): H 8.140 8.140 8.246 -0.106 RESID 105 (Y): N 116.000 116.000 118.372 -2.372 RESID 105 (Y): C 176.100 176.100 174.133 1.967 RESID 105 (Y): CA 55.800 55.800 55.370 0.430 RESID 105 (Y): CB 41.200 41.200 42.204 -1.004 RESID 105 (Y): H 8.360 8.360 8.116 0.244 RESID 106 (G): N 107.800 107.800 107.430 0.370 RESID 106 (G): C 172.100 172.100 171.537 0.563 RESID 106 (G): CA 44.200 44.200 44.387 -0.187 RESID 106 (G): H 9.030 9.030 8.137 0.893 RESID 107 (F): N 120.500 120.500 117.653 2.847 RESID 107 (F): C 175.300 175.300 174.715 0.585 RESID 107 (F): CA 57.300 57.300 56.178 1.122 RESID 107 (F): CB 40.000 40.000 43.197 -3.197 RESID 107 (F): H 8.720 8.720 7.990 0.730 RESID 108 (S): N 121.500 121.500 115.236 6.264 RESID 108 (S): C 171.500 171.500 172.715 -1.215 RESID 108 (S): CA 55.900 55.900 56.896 -0.996 RESID 108 (S): CB 65.500 65.500 66.554 -1.054 RESID 108 (S): H 7.880 7.880 8.922 -1.042 RESID 109 (Y): N 117.900 117.900 122.569 -4.669 RESID 109 (Y): C 173.100 173.100 173.690 -0.590 RESID 109 (Y): CA 55.100 55.100 57.224 -2.124 RESID 109 (Y): CB 39.500 39.500 42.780 -3.280 RESID 109 (Y): H 8.510 8.510 8.611 -0.101 RESID 110 (G): N 105.900 105.900 108.151 -2.251 RESID 110 (G): C 171.400 171.400 170.910 0.490 RESID 110 (G): CA 45.800 45.800 45.419 0.381 RESID 110 (G): H 8.810 8.810 7.416 1.394 RESID 111 (A): N 118.900 118.900 119.999 -1.099 RESID 111 (A): C 174.400 174.400 174.703 -0.303 RESID 111 (A): CA 50.700 50.700 50.359 0.341 RESID 111 (A): CB 21.800 21.800 22.654 -0.854 RESID 111 (A): H 8.140 8.140 7.707 0.433 RESID 112 (G): N 105.500 105.500 105.696 -0.196 RESID 112 (G): C 169.600 169.600 171.537 -1.937 RESID 112 (G): CA 44.900 44.900 44.053 0.847 RESID 112 (G): H 7.640 7.640 7.653 -0.013 RESID 113 (L): N 115.900 115.900 119.208 -3.308 RESID 113 (L): C 174.800 174.800 174.880 -0.080 RESID 113 (L): CA 52.300 52.300 53.405 -1.105 RESID 113 (L): CB 46.200 46.200 46.283 -0.083 RESID 113 (L): H 8.830 8.830 8.692 0.138 RESID 114 (Q): N 115.500 115.500 121.095 -5.595 RESID 114 (Q): C 176.500 176.500 174.466 2.034 RESID 114 (Q): CA 53.400 53.400 53.890 -0.490 RESID 114 (Q): CB 32.900 32.900 32.728 0.172 RESID 114 (Q): H 7.780 7.780 8.037 -0.257 RESID 115 (F): N 126.100 126.100 124.619 1.481 RESID 115 (F): C 175.300 175.300 174.980 0.320 RESID 115 (F): CA 54.800 54.800 56.474 -1.674 RESID 115 (F): CB 42.800 42.800 42.303 0.497 RESID 115 (F): H 9.630 9.630 8.724 0.906 RESID 116 (N): N 119.800 119.800 122.683 -2.883 RESID 116 (N): CA 50.900 50.900 51.593 -0.693 RESID 116 (N): CB 40.400 40.400 40.289 0.111 RESID 116 (N): H 9.430 9.430 8.944 0.486 RESID 117 (P): CA 63.700 63.700 62.644 1.056 RESID 118 (M): N 110.600 110.600 116.368 -5.768 RESID 118 (M): C 170.200 170.200 176.714 -6.514 RESID 118 (M): CA 53.800 53.800 56.059 -2.260 RESID 118 (M): CB 35.600 35.600 31.649 3.951 RESID 118 (M): H 7.240 7.240 8.370 -1.130 RESID 119 (E): N 120.000 120.000 118.828 1.172 RESID 119 (E): C 176.500 176.500 176.092 0.408 RESID 119 (E): CA 58.900 58.900 56.548 2.352 RESID 119 (E): CB 28.200 28.200 30.050 -1.851 RESID 119 (E): H 8.950 8.950 8.035 0.915 RESID 120 (N): N 112.000 112.000 118.789 -6.789 RESID 120 (N): C 174.500 174.500 174.423 0.077 RESID 120 (N): CA 53.000 53.000 53.743 -0.743 RESID 120 (N): CB 38.300 38.300 38.691 -0.391 RESID 120 (N): H 8.300 8.300 8.634 -0.334 RESID 121 (V): N 118.000 118.000 118.098 -0.098 RESID 121 (V): C 174.400 174.400 174.115 0.285 RESID 121 (V): CA 60.300 60.300 60.100 0.200 RESID 121 (V): CB 34.900 34.900 35.101 -0.201 RESID 121 (V): H 7.540 7.540 7.395 0.145 RESID 122 (A): N 126.100 126.100 129.765 -3.665 RESID 122 (A): C 174.900 174.900 175.198 -0.298 RESID 122 (A): CA 49.300 49.300 49.695 -0.395 RESID 122 (A): CB 22.800 22.800 22.495 0.305 RESID 122 (A): H 8.130 8.130 8.502 -0.372 RESID 123 (L): N 119.800 119.800 122.856 -3.056 RESID 123 (L): C 174.300 174.300 174.956 -0.656 RESID 123 (L): CA 53.200 53.200 53.301 -0.101 RESID 123 (L): CB 43.900 43.900 46.200 -2.300 RESID 123 (L): H 8.890 8.890 8.370 0.520 RESID 124 (D): N 126.600 126.600 123.973 2.627 RESID 124 (D): C 171.900 171.900 174.702 -2.802 RESID 124 (D): CA 53.500 53.500 52.358 1.142 RESID 124 (D): CB 47.000 47.000 43.336 3.664 RESID 124 (D): H 8.480 8.480 8.686 -0.206 RESID 125 (F): N 123.000 123.000 124.641 -1.641 RESID 125 (F): C 173.800 173.800 173.317 0.483 RESID 125 (F): CA 55.300 55.300 56.605 -1.305 RESID 125 (F): CB 42.300 42.300 43.353 -1.053 RESID 125 (F): H 8.590 8.590 8.515 0.075 RESID 126 (S): N 118.700 118.700 120.083 -1.383 RESID 126 (S): C 171.300 171.300 171.900 -0.600 RESID 126 (S): CA 57.800 57.800 56.407 1.393 RESID 126 (S): CB 66.600 66.600 65.794 0.806 RESID 126 (S): H 9.280 9.280 7.880 1.400 RESID 127 (Y): N 117.900 117.900 121.505 -3.605 RESID 127 (Y): C 174.100 174.100 174.851 -0.751 RESID 127 (Y): CA 54.800 54.800 56.954 -2.154 RESID 127 (Y): CB 42.200 42.200 39.853 2.346 RESID 127 (Y): H 8.390 8.390 8.341 0.049 RESID 128 (E): N 129.900 129.900 121.141 8.759 RESID 128 (E): C 172.200 172.200 175.484 -3.284 RESID 128 (E): CA 53.700 53.700 54.849 -1.149 RESID 128 (E): CB 33.400 33.400 33.191 0.209 RESID 128 (E): H 8.430 8.430 8.097 0.333 RESID 129 (Q): N 127.300 127.300 123.690 3.610 RESID 129 (Q): C 173.600 173.600 174.566 -0.966 RESID 129 (Q): CA 53.000 53.000 54.714 -1.714 RESID 129 (Q): CB 31.000 31.000 33.461 -2.461 RESID 129 (Q): H 9.160 9.160 8.598 0.562 RESID 130 (S): N 118.300 118.300 116.330 1.970 RESID 130 (S): C 173.700 173.700 172.213 1.487 RESID 130 (S): CA 56.100 56.100 57.372 -1.272 RESID 130 (S): CB 65.800 65.800 66.171 -0.371 RESID 130 (S): H 8.410 8.410 8.701 -0.291 RESID 131 (R): N 126.500 126.500 126.751 -0.251 RESID 131 (R): C 174.600 174.600 174.185 0.415 RESID 131 (R): CA 54.900 54.900 55.040 -0.140 RESID 131 (R): CB 30.600 30.600 32.799 -2.199 RESID 131 (R): H 7.610 7.610 8.439 -0.829 RESID 132 (I): N 129.200 129.200 126.956 2.244 RESID 132 (I): C 175.200 175.200 175.291 -0.091 RESID 132 (I): CA 58.600 58.600 58.484 0.116 RESID 132 (I): CB 38.300 38.300 37.808 0.492 RESID 132 (I): H 8.680 8.680 8.497 0.183 RESID 133 (R): N 126.800 126.800 130.147 -3.347 RESID 133 (R): CA 57.700 57.700 57.481 0.219 RESID 133 (R): CB 27.200 27.200 28.449 -1.249 RESID 133 (R): H 9.310 9.310 9.101 0.209 RESID 135 (V): N 124.000 124.000 123.939 0.061 RESID 135 (V): C 174.500 174.500 174.844 -0.344 RESID 135 (V): CA 61.400 61.400 62.343 -0.943 RESID 135 (V): CB 32.200 32.200 33.342 -1.141 RESID 135 (V): H 8.130 8.130 7.335 0.795 RESID 136 (D): N 127.200 127.200 128.553 -1.353 RESID 136 (D): C 175.000 175.000 174.462 0.538 RESID 136 (D): CA 53.700 53.700 53.434 0.266 RESID 136 (D): CB 40.800 40.800 42.545 -1.745 RESID 136 (D): H 8.070 8.070 8.198 -0.128 RESID 137 (V): N 124.400 124.400 124.901 -0.501 RESID 137 (V): C 174.800 174.800 173.734 1.066 RESID 137 (V): CA 60.200 60.200 59.285 0.915 RESID 137 (V): CB 32.400 32.400 35.429 -3.029 RESID 137 (V): H 8.680 8.680 8.228 0.452 RESID 138 (G): N 117.600 117.600 115.165 2.435 RESID 138 (G): C 172.700 172.700 172.203 0.497 RESID 138 (G): CA 44.300 44.300 44.218 0.082 RESID 138 (G): H 8.270 8.270 8.955 -0.685 RESID 139 (T): N 123.800 123.800 115.299 8.501 RESID 139 (T): C 172.000 172.000 173.310 -1.310 RESID 139 (T): CA 60.600 60.600 59.523 1.077 RESID 139 (T): CB 69.600 69.600 71.933 -2.333 RESID 139 (T): H 8.680 8.680 8.111 0.569 RESID 140 (W): N 126.300 126.300 123.589 2.711 RESID 140 (W): C 175.300 175.300 174.873 0.427 RESID 140 (W): CA 55.700 55.700 55.857 -0.157 RESID 140 (W): CB 32.200 32.200 30.972 1.228 RESID 140 (W): H 8.370 8.370 8.154 0.216 RESID 141 (I): N 122.700 122.700 122.547 0.153 RESID 141 (I): C 174.700 174.700 174.093 0.607 RESID 141 (I): CA 60.000 60.000 59.950 0.050 RESID 141 (I): CB 40.300 40.300 40.138 0.162 RESID 141 (I): H 8.870 8.870 7.671 1.199 RESID 142 (A): N 127.300 127.300 128.899 -1.599 RESID 142 (A): C 175.600 175.600 175.680 -0.080 RESID 142 (A): CA 50.300 50.300 49.977 0.323 RESID 142 (A): CB 21.700 21.700 23.035 -1.335 RESID 142 (A): H 8.160 8.160 7.838 0.322 RESID 143 (G): N 108.500 108.500 108.160 0.340 RESID 143 (G): C 172.000 172.000 171.892 0.108 RESID 143 (G): CA 44.900 44.900 45.334 -0.434 RESID 143 (G): H 9.470 9.470 8.333 1.137 RESID 144 (V): N 113.500 113.500 114.688 -1.188 RESID 144 (V): C 173.700 173.700 174.234 -0.534 RESID 144 (V): CA 57.900 57.900 58.395 -0.495 RESID 144 (V): CB 35.300 35.300 35.225 0.075 RESID 144 (V): H 8.630 8.630 8.444 0.186 RESID 145 (G): N 107.400 107.400 109.808 -2.408 RESID 145 (G): C 171.300 171.300 171.811 -0.511 RESID 145 (G): CA 46.000 46.000 44.571 1.429 RESID 145 (G): H 8.400 8.400 8.377 0.023 RESID 146 (Y): N 119.200 119.200 117.115 2.085 RESID 146 (Y): C 172.400 172.400 174.091 -1.691 RESID 146 (Y): CA 55.000 55.000 55.393 -0.393 RESID 146 (Y): CB 42.900 42.900 41.796 1.104 RESID 146 (Y): H 8.040 8.040 8.471 -0.431 RESID 147 (R): N 125.800 125.800 121.905 3.895 RESID 147 (R): C 174.200 174.200 174.724 -0.524 RESID 147 (R): CA 53.100 53.100 54.618 -1.518 RESID 147 (R): CB 32.400 32.400 32.493 -0.093 RESID 147 (R): H 7.720 7.720 8.892 -1.172 N HA C CA CB H RESID 3 (S): 0.777 ----- 2.501 -0.154 -1.258 0.272 RESID 4 (T): -1.581 ----- 1.542 -0.733 -1.039 0.663 RESID 5 (V): 2.852 ----- -0.172 -0.827 0.098 0.506 RESID 6 (T): -5.820 ----- -0.077 -2.012 -0.938 0.671 RESID 7 (G): -3.502 ----- 0.378 -0.340 ----- 0.235 RESID 8 (G): -1.757 ----- 0.807 0.588 ----- 0.768 RESID 9 (Y): 3.671 ----- -0.713 1.684 -0.776 0.140 RESID 10 (A): 3.401 ----- -1.016 -2.455 -0.745 -1.788 RESID 11 (Q): -2.530 ----- 0.418 -0.579 0.197 -0.458 RESID 12 (S): 3.784 ----- -0.358 0.258 -1.639 0.543 RESID 13 (D): -2.498 ----- 1.091 -0.927 -3.007 0.687 RESID 14 (A): 1.134 ----- 0.013 -0.891 -2.303 0.049 RESID 15 (Q): -3.323 ----- -0.034 0.209 -1.634 -0.035 RESID 16 (G): -1.447 ----- 0.843 0.121 ----- -0.234 RESID 17 (Q): -0.929 ----- 1.108 -0.278 -2.331 0.437 RESID 18 (M): -1.653 ----- -0.470 0.401 -1.878 -0.044 RESID 19 (N): -0.014 ----- 0.701 -1.425 0.613 -0.640 RESID 20 (K): -0.017 ----- 0.203 -0.424 -2.072 -0.025 RESID 21 (M): 1.645 ----- 0.225 -0.042 -2.948 0.295 RESID 22 (G): 3.666 ----- 2.472 -0.520 ----- 0.071 RESID 23 (G): 0.667 ----- 0.345 1.365 ----- -0.171 RESID 24 (F): 5.808 ----- -3.643 -0.543 0.494 1.168 RESID 25 (N): -1.271 ----- -1.530 -2.037 -0.813 -0.201 RESID 26 (L): 1.508 ----- -0.143 -0.756 0.741 1.130 RESID 27 (K): -2.458 ----- -0.485 0.498 -0.375 0.637 RESID 28 (Y): -2.507 ----- -1.333 -0.924 -1.219 -0.144 RESID 29 (R): 2.209 ----- -1.070 -1.256 -0.688 0.943 RESID 30 (Y): -0.040 ----- 1.297 -0.527 -0.641 0.769 RESID 31 (E): 4.256 ----- -0.173 0.116 -2.624 0.574 RESID 32 (E): -0.499 ----- 0.735 -1.397 -0.542 0.385 RESID 33 (D): -5.020 ----- 0.101 -1.312 -0.959 -0.147 RESID 34 (N): -1.852 ----- -0.868 -0.546 -1.734 0.112 RESID 35 (S): -2.805 ----- ----- -2.433 0.609 -0.608 RESID 36 (P): ----- ----- ----- 0.078 -0.910 ----- RESID 37 (L): -0.637 ----- 0.048 -0.709 -2.233 -0.232 RESID 38 (G): 3.452 ----- -0.068 -0.308 ----- 0.667 RESID 39 (V): -10.232 ----- -2.977 -2.789 0.648 0.317 RESID 40 (I): -1.444 ----- -3.329 -1.287 2.400 0.778 RESID 41 (G): -1.658 ----- -0.254 -0.786 ----- 0.399 RESID 42 (S): -2.488 ----- -1.153 -0.011 -3.924 1.037 RESID 43 (F): 5.786 ----- -3.041 -0.199 1.282 0.722 RESID 44 (T): 10.092 ----- -1.812 0.181 -1.510 0.297 RESID 45 (Y): -1.391 ----- 0.260 -0.832 -1.021 -0.088 RESID 46 (T): -7.006 ----- -0.942 -2.355 -0.139 0.155 RESID 47 (E): -12.712 ----- ----- -1.418 -2.050 -0.720 RESID 48 (K): ----- ----- ----- 0.234 ----- ----- RESID 49 (S): 3.632 ----- 0.089 -0.010 -0.128 0.315 RESID 50 (R): -1.597 ----- 1.425 -0.233 -1.851 0.040 RESID 51 (T): -2.307 ----- 1.394 -0.545 -0.510 -0.202 RESID 52 (A): -2.630 ----- 0.831 1.261 -2.751 -0.310 RESID 53 (S): -1.100 ----- 0.001 -1.976 -1.007 -0.402 RESID 54 (S): 3.278 ----- 0.282 -0.238 -1.175 0.497 RESID 55 (G): -1.216 ----- -0.367 -0.475 ----- -0.424 RESID 56 (D): 1.128 ----- 0.134 -1.483 -0.934 -0.311 RESID 57 (Y): -0.982 ----- 0.682 -0.673 -3.505 -0.428 RESID 58 (N): -0.364 ----- -0.645 -0.493 0.224 0.587 RESID 59 (K): 1.284 ----- -3.720 -0.640 -0.327 -0.450 RESID 60 (N): 0.867 ----- 1.051 0.143 -1.283 -0.428 RESID 61 (Q): -2.960 ----- -0.858 0.093 2.017 0.666 RESID 62 (Y): 2.656 ----- -3.228 0.541 -1.742 0.232 RESID 63 (Y): -0.868 ----- 0.026 -1.606 -1.778 -0.432 RESID 64 (G): -7.425 ----- 2.809 0.438 ----- 0.401 RESID 65 (I): 3.121 ----- 0.725 0.494 -1.866 0.352 RESID 66 (T): -8.411 ----- 0.274 -1.865 1.416 0.841 RESID 67 (A): -6.091 ----- 1.448 1.253 -0.781 0.830 RESID 68 (G): -2.416 ----- ----- 2.413 ----- 0.771 RESID 69 (P): ----- ----- ----- -1.146 -0.694 ----- RESID 70 (A): -0.412 ----- -0.520 -1.392 -1.746 0.023 RESID 71 (Y): 5.004 ----- -1.056 -1.719 -0.679 0.850 RESID 72 (R): 4.518 ----- -1.377 -0.056 -1.430 -0.112 RESID 73 (I): 2.733 ----- -0.152 0.787 ----- -0.300 RESID 74 (N): -4.915 ----- -1.266 -1.585 -2.953 -0.274 RESID 75 (D): -10.876 ----- -1.883 -0.341 -0.821 -0.409 RESID 76 (W): -5.308 ----- 0.377 -3.279 ----- 0.056 RESID 77 (A): 4.259 ----- -0.620 0.837 0.620 0.022 RESID 78 (S): -4.710 ----- 2.569 -0.207 -1.335 0.255 RESID 79 (I): -1.102 ----- -2.264 -2.057 0.069 0.588 RESID 80 (Y): -1.373 ----- -0.627 -0.307 -0.519 -0.167 RESID 81 (G): -1.768 ----- -1.435 -0.492 ----- -0.174 RESID 82 (V): -6.785 ----- 0.726 -1.534 -0.597 0.020 RESID 83 (V): -8.427 ----- 0.106 -0.725 ----- 0.562 RESID 84 (G): -3.584 ----- -0.352 0.692 ----- 0.238 RESID 85 (V): 6.472 ----- -1.773 0.300 0.925 0.517 RESID 86 (G): 3.274 ----- -0.208 -0.691 ----- 0.842 RESID 87 (Y): 2.093 ----- -1.729 -0.515 0.024 0.151 RESID 88 (G): 2.300 ----- 1.706 0.326 ----- -1.278 RESID 89 (K): -17.891 ----- ----- 0.499 ----- 0.613 RESID 90 (F): ----- ----- ----- -2.019 ----- ----- RESID 91 (Q): -3.138 ----- 0.210 -0.429 -0.498 -0.292 RESID 92 (T): -0.339 ----- 1.055 -0.168 -1.879 0.115 RESID 93 (T): 0.641 ----- 0.800 -0.117 -0.690 -0.185 RESID 94 (E): -1.294 ----- 0.769 0.188 -1.973 -0.074 RESID 95 (Y): -2.475 ----- ----- -1.270 -1.023 -0.387 RESID 96 (P): ----- ----- ----- 0.061 -1.333 ----- RESID 97 (T): -6.764 ----- 0.517 0.237 -1.555 0.147 RESID 98 (Y): -0.552 ----- -1.090 -0.812 -1.274 -0.605 RESID 99 (K): -1.193 ----- -1.713 0.475 -2.037 -0.598 RESID 101 (D): 3.213 ----- -0.747 -0.157 -0.311 0.395 RESID 102 (T): -2.344 ----- -1.123 -3.144 -0.161 -0.446 RESID 104 (D): -0.112 ----- -2.569 -0.008 -0.091 -0.106 RESID 105 (Y): -2.372 ----- 1.967 0.430 -1.004 0.244 RESID 106 (G): 0.370 ----- 0.563 -0.187 ----- 0.893 RESID 107 (F): 2.847 ----- 0.585 1.122 -3.197 0.730 RESID 108 (S): 6.264 ----- -1.215 -0.996 -1.054 -1.042 RESID 109 (Y): -4.669 ----- -0.590 -2.124 -3.280 -0.101 RESID 110 (G): -2.251 ----- 0.490 0.381 ----- 1.394 RESID 111 (A): -1.099 ----- -0.303 0.341 -0.854 0.433 RESID 112 (G): -0.196 ----- -1.937 0.847 ----- -0.013 RESID 113 (L): -3.308 ----- -0.080 -1.105 -0.083 0.138 RESID 114 (Q): -5.595 ----- 2.034 -0.490 0.172 -0.257 RESID 115 (F): 1.481 ----- 0.320 -1.674 0.497 0.906 RESID 116 (N): -2.883 ----- ----- -0.693 0.111 0.486 RESID 117 (P): ----- ----- ----- 1.056 ----- ----- RESID 118 (M): -5.768 ----- -6.514 -2.260 3.951 -1.130 RESID 119 (E): 1.172 ----- 0.408 2.352 -1.851 0.915 RESID 120 (N): -6.789 ----- 0.077 -0.743 -0.391 -0.334 RESID 121 (V): -0.098 ----- 0.285 0.200 -0.201 0.145 RESID 122 (A): -3.665 ----- -0.298 -0.395 0.305 -0.372 RESID 123 (L): -3.056 ----- -0.656 -0.101 -2.300 0.520 RESID 124 (D): 2.627 ----- -2.802 1.142 3.664 -0.206 RESID 125 (F): -1.641 ----- 0.483 -1.305 -1.053 0.075 RESID 126 (S): -1.383 ----- -0.600 1.393 0.806 1.400 RESID 127 (Y): -3.605 ----- -0.751 -2.154 2.346 0.049 RESID 128 (E): 8.759 ----- -3.284 -1.149 0.209 0.333 RESID 129 (Q): 3.610 ----- -0.966 -1.714 -2.461 0.562 RESID 130 (S): 1.970 ----- 1.487 -1.272 -0.371 -0.291 RESID 131 (R): -0.251 ----- 0.415 -0.140 -2.199 -0.829 RESID 132 (I): 2.244 ----- -0.091 0.116 0.492 0.183 RESID 133 (R): -3.347 ----- ----- 0.219 -1.249 0.209 RESID 135 (V): 0.061 ----- -0.344 -0.943 -1.141 0.795 RESID 136 (D): -1.353 ----- 0.538 0.266 -1.745 -0.128 RESID 137 (V): -0.501 ----- 1.066 0.915 -3.029 0.452 RESID 138 (G): 2.435 ----- 0.497 0.082 ----- -0.685 RESID 139 (T): 8.501 ----- -1.310 1.077 -2.333 0.569 RESID 140 (W): 2.711 ----- 0.427 -0.157 1.228 0.216 RESID 141 (I): 0.153 ----- 0.607 0.050 0.162 1.199 RESID 142 (A): -1.599 ----- -0.080 0.323 -1.335 0.322 RESID 143 (G): 0.340 ----- 0.108 -0.434 ----- 1.137 RESID 144 (V): -1.188 ----- -0.534 -0.495 0.075 0.186 RESID 145 (G): -2.408 ----- -0.511 1.429 ----- 0.023 RESID 146 (Y): 2.085 ----- -1.691 -0.393 1.104 -0.431 RESID 147 (R): 3.895 ----- -0.524 -1.518 -0.093 -1.172 DATA CS_STAT_INFO N RMS: 4.139 ppm Count: 137 Average Difference: 0.800 +/- 4.076 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.407 ppm Count: 130 Average Difference: 0.268 +/- 1.387 ppm DATA CS_STAT_INFO CA RMS: 1.118 ppm Count: 143 Average Difference: 0.430 +/- 1.036 ppm DATA CS_STAT_INFO CB RMS: 1.576 ppm Count: 116 Average Difference: 0.781 +/- 1.374 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 137 Average Difference: -0.142 +/- 0.556 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (T): N 112.900 112.900 116.150 -3.250 RESID 2 (T): C 173.400 173.400 173.799 -0.399 RESID 2 (T): CA 60.600 60.600 62.126 -1.526 RESID 2 (T): CB 71.600 71.600 71.186 0.414 RESID 2 (T): H 8.280 8.280 8.441 -0.161 RESID 3 (S): N 120.900 120.900 120.750 0.150 RESID 3 (S): C 175.500 175.500 173.599 1.901 RESID 3 (S): CA 56.500 56.500 56.598 -0.098 RESID 3 (S): CB 65.000 65.000 66.064 -1.064 RESID 3 (S): H 8.860 8.860 8.651 0.209 RESID 4 (T): N 116.800 116.800 119.058 -2.258 RESID 4 (T): C 174.500 174.500 172.932 1.568 RESID 4 (T): CA 60.900 60.900 61.756 -0.856 RESID 4 (T): CB 70.200 70.200 71.448 -1.248 RESID 4 (T): H 8.550 8.550 8.417 0.133 RESID 5 (V): N 128.800 128.800 127.291 1.509 RESID 5 (V): C 174.500 174.500 173.977 0.523 RESID 5 (V): CA 59.300 59.300 59.667 -0.367 RESID 5 (V): CB 33.500 33.500 34.279 -0.779 RESID 5 (V): H 8.590 8.590 8.547 0.043 RESID 6 (T): N 115.300 115.300 120.110 -4.810 RESID 6 (T): C 172.800 172.800 173.328 -0.528 RESID 6 (T): CA 58.300 58.300 59.918 -1.618 RESID 6 (T): CB 70.500 70.500 72.245 -1.745 RESID 6 (T): H 8.700 8.700 7.901 0.799 RESID 7 (G): N 105.800 105.800 106.313 -0.513 RESID 7 (G): C 172.300 172.300 172.003 0.297 RESID 7 (G): CA 44.100 44.100 44.822 -0.722 RESID 7 (G): H 8.610 8.610 8.256 0.354 RESID 8 (G): N 106.400 106.400 108.052 -1.652 RESID 8 (G): C 172.900 172.900 171.694 1.206 RESID 8 (G): CA 45.500 45.500 44.873 0.627 RESID 8 (G): H 9.000 9.000 8.199 0.801 RESID 9 (Y): N 121.000 121.000 121.270 -0.270 RESID 9 (Y): C 172.500 172.500 173.271 -0.771 RESID 9 (Y): CA 56.800 56.800 56.474 0.326 RESID 9 (Y): CB 40.500 40.500 42.728 -2.228 RESID 9 (Y): H 8.190 8.190 8.305 -0.115 RESID 10 (A): N 126.600 126.600 127.170 -0.570 RESID 10 (A): C 174.200 174.200 174.920 -0.720 RESID 10 (A): CA 48.200 48.200 50.242 -2.042 RESID 10 (A): CB 22.200 22.200 22.990 -0.790 RESID 10 (A): H 6.970 6.970 8.247 -1.277 RESID 11 (Q): N 119.300 119.300 120.825 -1.525 RESID 11 (Q): C 175.300 175.300 175.285 0.015 RESID 11 (Q): CA 53.700 53.700 54.011 -0.311 RESID 11 (Q): CB 32.500 32.500 33.012 -0.512 RESID 11 (Q): H 8.290 8.290 8.380 -0.090 RESID 12 (S): N 124.100 124.100 117.294 6.806 RESID 12 (S): C 172.500 172.500 173.151 -0.651 RESID 12 (S): CA 56.900 56.900 56.470 0.430 RESID 12 (S): CB 63.600 63.600 66.285 -2.685 RESID 12 (S): H 9.220 9.220 8.783 0.437 RESID 13 (D): N 123.900 123.900 121.825 2.075 RESID 13 (D): C 174.600 174.600 174.373 0.227 RESID 13 (D): CA 52.500 52.500 53.184 -0.684 RESID 13 (D): CB 41.900 41.900 44.895 -2.995 RESID 13 (D): H 9.080 9.080 8.338 0.742 RESID 14 (A): N 127.700 127.700 127.962 -0.262 RESID 14 (A): C 176.000 176.000 176.486 -0.486 RESID 14 (A): CA 49.800 49.800 50.428 -0.629 RESID 14 (A): CB 19.400 19.400 20.287 -0.887 RESID 14 (A): H 8.550 8.550 8.488 0.062 RESID 15 (Q): N 122.400 122.400 126.392 -3.992 RESID 15 (Q): C 176.500 176.500 176.740 -0.240 RESID 15 (Q): CA 56.800 56.800 56.765 0.035 RESID 15 (Q): CB 27.900 27.900 29.404 -1.504 RESID 15 (Q): H 8.310 8.310 8.474 -0.164 RESID 16 (G): N 112.200 112.200 113.593 -1.393 RESID 16 (G): C 174.400 174.400 173.715 0.685 RESID 16 (G): CA 44.900 44.900 44.976 -0.076 RESID 16 (G): H 8.590 8.590 8.751 -0.161 RESID 17 (Q): N 119.300 119.300 120.460 -1.160 RESID 17 (Q): C 176.100 176.100 175.091 1.009 RESID 17 (Q): CA 54.600 54.600 54.753 -0.153 RESID 17 (Q): CB 28.400 28.400 30.935 -2.535 RESID 17 (Q): H 8.080 8.080 7.698 0.382 RESID 18 (M): N 119.800 119.800 122.560 -2.760 RESID 18 (M): C 175.400 175.400 175.291 0.109 RESID 18 (M): CA 55.700 55.700 55.369 0.331 RESID 18 (M): CB 31.800 31.800 33.737 -1.937 RESID 18 (M): H 8.370 8.370 8.412 -0.042 RESID 19 (N): N 117.900 117.900 116.596 1.304 RESID 19 (N): C 174.400 174.400 174.362 0.038 RESID 19 (N): CA 52.300 52.300 53.693 -1.393 RESID 19 (N): CB 39.400 39.400 38.468 0.932 RESID 19 (N): H 7.990 7.990 8.598 -0.608 RESID 20 (K): N 120.800 120.800 120.205 0.595 RESID 20 (K): C 176.300 176.300 175.911 0.389 RESID 20 (K): CA 55.700 55.700 55.863 -0.163 RESID 20 (K): CB 31.900 31.900 34.564 -2.664 RESID 20 (K): H 8.340 8.340 8.366 -0.026 RESID 21 (M): N 120.000 120.000 118.257 1.743 RESID 21 (M): C 175.000 175.000 175.115 -0.115 RESID 21 (M): CA 54.500 54.500 54.381 0.119 RESID 21 (M): CB 34.600 34.600 37.325 -2.725 RESID 21 (M): H 8.480 8.480 8.183 0.297 RESID 22 (G): N 110.900 110.900 107.246 3.654 RESID 22 (G): C 175.000 175.000 172.144 2.856 RESID 22 (G): CA 43.600 43.600 44.168 -0.568 RESID 22 (G): H 8.370 8.370 8.301 0.069 RESID 23 (G): N 110.600 110.600 109.057 1.543 RESID 23 (G): C 172.400 172.400 171.619 0.781 RESID 23 (G): CA 45.900 45.900 44.685 1.215 RESID 23 (G): H 8.200 8.200 7.943 0.257 RESID 24 (F): N 121.900 121.900 115.617 6.283 RESID 24 (F): C 169.600 169.600 173.376 -3.776 RESID 24 (F): CA 54.600 54.600 54.850 -0.250 RESID 24 (F): CB 43.000 43.000 42.258 0.742 RESID 24 (F): H 9.310 9.310 7.995 1.315 RESID 25 (N): N 117.900 117.900 118.022 -0.122 RESID 25 (N): C 172.100 172.100 174.110 -2.010 RESID 25 (N): CA 50.600 50.600 52.478 -1.878 RESID 25 (N): CB 42.100 42.100 42.966 -0.866 RESID 25 (N): H 8.390 8.390 8.557 -0.167 RESID 26 (L): N 125.500 125.500 122.392 3.108 RESID 26 (L): C 175.400 175.400 175.641 -0.241 RESID 26 (L): CA 53.100 53.100 53.848 -0.748 RESID 26 (L): CB 46.200 46.200 44.757 1.443 RESID 26 (L): H 9.260 9.260 8.149 1.111 RESID 27 (K): N 117.600 117.600 120.755 -3.155 RESID 27 (K): C 174.700 174.700 175.336 -0.636 RESID 27 (K): CA 55.000 55.000 54.468 0.532 RESID 27 (K): CB 36.300 36.300 36.025 0.275 RESID 27 (K): H 8.770 8.770 7.776 0.995 RESID 28 (Y): N 120.700 120.700 121.065 -0.365 RESID 28 (Y): C 172.300 172.300 174.957 -2.657 RESID 28 (Y): CA 55.700 55.700 56.479 -0.779 RESID 28 (Y): CB 41.600 41.600 42.060 -0.460 RESID 28 (Y): H 8.330 8.330 8.332 -0.002 RESID 29 (R): N 129.600 129.600 121.921 7.679 RESID 29 (R): C 172.500 172.500 174.291 -1.791 RESID 29 (R): CA 52.700 52.700 54.291 -1.591 RESID 29 (R): CB 33.900 33.900 34.576 -0.676 RESID 29 (R): H 8.700 8.700 8.258 0.442 RESID 30 (Y): N 126.300 126.300 123.432 2.868 RESID 30 (Y): C 174.800 174.800 174.832 -0.032 RESID 30 (Y): CA 56.500 56.500 57.259 -0.759 RESID 30 (Y): CB 42.000 42.000 41.498 0.502 RESID 30 (Y): H 8.820 8.820 8.059 0.761 RESID 31 (E): N 128.000 128.000 120.163 7.837 RESID 31 (E): C 174.200 174.200 175.707 -1.507 RESID 31 (E): CA 54.500 54.500 54.934 -0.434 RESID 31 (E): CB 31.900 31.900 34.279 -2.378 RESID 31 (E): H 8.190 8.190 8.891 -0.701 RESID 32 (E): N 121.200 121.200 121.834 -0.634 RESID 32 (E): C 176.600 176.600 175.951 0.649 RESID 32 (E): CA 54.100 54.100 56.617 -2.517 RESID 32 (E): CB 29.900 29.900 30.848 -0.948 RESID 32 (E): H 8.990 8.990 8.707 0.283 RESID 33 (D): N 120.900 120.900 122.335 -1.435 RESID 33 (D): C 176.700 176.700 176.912 -0.212 RESID 33 (D): CA 55.400 55.400 55.513 -0.113 RESID 33 (D): CB 39.800 39.800 40.806 -1.006 RESID 33 (D): H 8.510 8.510 8.578 -0.068 RESID 34 (N): N 114.600 114.600 116.658 -2.058 RESID 34 (N): C 174.100 174.100 174.425 -0.325 RESID 34 (N): CA 53.100 53.100 53.476 -0.376 RESID 34 (N): CB 37.400 37.400 39.016 -1.616 RESID 34 (N): H 8.370 8.370 8.406 -0.036 RESID 35 (S): N 112.400 112.400 113.595 -1.195 RESID 35 (S): CA 54.000 54.000 55.741 -1.741 RESID 35 (S): CB 64.400 64.400 64.214 0.186 RESID 35 (S): H 7.140 7.140 7.759 -0.619 RESID 36 (P): CA 62.900 62.900 62.883 0.017 RESID 36 (P): CB 31.200 31.200 32.164 -0.964 RESID 37 (L): N 122.800 122.800 122.620 0.180 RESID 37 (L): C 176.200 176.200 176.798 -0.598 RESID 37 (L): CA 53.500 53.500 53.856 -0.356 RESID 37 (L): CB 43.100 43.100 44.975 -1.875 RESID 37 (L): H 7.840 7.840 8.107 -0.267 RESID 38 (G): N 116.500 116.500 110.577 5.923 RESID 38 (G): C 172.700 172.700 172.928 -0.228 RESID 38 (G): CA 44.300 44.300 44.520 -0.220 RESID 38 (G): H 8.970 8.970 8.349 0.621 RESID 39 (V): N 116.200 116.200 126.380 -10.180 RESID 39 (V): C 171.700 171.700 174.668 -2.968 RESID 39 (V): CA 58.700 58.700 61.187 -2.487 RESID 39 (V): CB 35.400 35.400 34.615 0.785 RESID 39 (V): H 7.880 7.880 7.658 0.222 RESID 40 (I): N 124.500 124.500 125.874 -1.374 RESID 40 (I): C 171.600 171.600 175.113 -3.513 RESID 40 (I): CA 58.200 58.200 59.428 -1.228 RESID 40 (I): CB 43.700 43.700 41.300 2.400 RESID 40 (I): H 9.050 9.050 8.443 0.607 RESID 41 (G): N 111.400 111.400 113.480 -2.080 RESID 41 (G): C 171.900 171.900 172.000 -0.100 RESID 41 (G): CA 42.800 42.800 43.641 -0.841 RESID 41 (G): H 8.850 8.850 8.504 0.346 RESID 42 (S): N 116.500 116.500 119.588 -3.088 RESID 42 (S): C 171.900 171.900 173.017 -1.117 RESID 42 (S): CA 55.900 55.900 55.711 0.189 RESID 42 (S): CB 62.300 62.300 65.391 -3.091 RESID 42 (S): H 9.080 9.080 7.865 1.215 RESID 43 (F): N 128.900 128.900 125.151 3.749 RESID 43 (F): C 172.600 172.600 175.596 -2.996 RESID 43 (F): CA 55.800 55.800 56.423 -0.623 RESID 43 (F): CB 42.700 42.700 41.454 1.246 RESID 43 (F): H 9.170 9.170 8.414 0.756 RESID 44 (T): N 126.300 126.300 120.641 5.659 RESID 44 (T): C 171.100 171.100 173.030 -1.930 RESID 44 (T): CA 60.000 60.000 61.451 -1.451 RESID 44 (T): CB 69.700 69.700 70.441 -0.741 RESID 44 (T): H 8.710 8.710 8.892 -0.182 RESID 45 (Y): N 125.400 125.400 129.359 -3.959 RESID 45 (Y): C 173.800 173.800 173.424 0.376 RESID 45 (Y): CA 55.400 55.400 55.959 -0.559 RESID 45 (Y): CB 40.700 40.700 41.554 -0.854 RESID 45 (Y): H 8.080 8.080 8.226 -0.146 RESID 46 (T): N 117.200 117.200 124.094 -6.894 RESID 46 (T): C 171.600 171.600 172.850 -1.250 RESID 46 (T): CA 58.500 58.500 60.892 -2.392 RESID 46 (T): CB 71.100 71.100 71.834 -0.734 RESID 46 (T): H 8.500 8.500 8.025 0.475 RESID 47 (E): N 111.600 111.600 122.384 -10.784 RESID 47 (E): CA 54.100 54.100 54.650 -0.550 RESID 47 (E): CB 32.100 32.100 34.791 -2.691 RESID 47 (E): H 8.130 8.130 8.779 -0.649 RESID 48 (K): CA 55.900 55.900 55.752 0.149 RESID 49 (S): N 123.300 123.300 120.703 2.597 RESID 49 (S): C 174.100 174.100 173.953 0.147 RESID 49 (S): CA 58.000 58.000 57.817 0.183 RESID 49 (S): CB 63.700 63.700 64.246 -0.546 RESID 49 (S): H 8.880 8.880 8.596 0.284 RESID 50 (R): N 123.700 123.700 123.879 -0.179 RESID 50 (R): C 176.100 176.100 174.773 1.327 RESID 50 (R): CA 55.900 55.900 55.234 0.666 RESID 50 (R): CB 30.600 30.600 33.369 -2.769 RESID 50 (R): H 8.530 8.530 8.394 0.136 RESID 51 (T): N 115.100 115.100 113.216 1.884 RESID 51 (T): C 174.400 174.400 173.603 0.797 RESID 51 (T): CA 61.100 61.100 61.128 -0.028 RESID 51 (T): CB 69.200 69.200 69.963 -0.763 RESID 51 (T): H 8.200 8.200 8.231 -0.031 RESID 52 (A): N 126.300 126.300 127.228 -0.928 RESID 52 (A): C 178.100 178.100 178.161 -0.061 RESID 52 (A): CA 52.000 52.000 50.945 1.055 RESID 52 (A): CB 18.800 18.800 21.570 -2.770 RESID 52 (A): H 8.400 8.400 8.348 0.052 RESID 53 (S): N 115.000 115.000 115.016 -0.016 RESID 53 (S): C 174.800 174.800 175.852 -1.052 RESID 53 (S): CA 58.500 58.500 60.488 -1.988 RESID 53 (S): CB 62.500 62.500 63.103 -0.603 RESID 53 (S): H 8.260 8.260 8.728 -0.468 RESID 54 (S): N 116.700 116.700 117.299 -0.599 RESID 54 (S): C 175.000 175.000 175.397 -0.397 RESID 54 (S): CA 58.300 58.300 59.541 -1.241 RESID 54 (S): CB 62.700 62.700 63.244 -0.544 RESID 54 (S): H 8.020 8.020 8.161 -0.141 RESID 55 (G): N 110.700 110.700 108.453 2.247 RESID 55 (G): C 173.700 173.700 173.379 0.321 RESID 55 (G): CA 44.700 44.700 44.853 -0.153 RESID 55 (G): H 8.180 8.180 7.933 0.247 RESID 56 (D): N 120.500 120.500 120.257 0.243 RESID 56 (D): C 175.500 175.500 175.147 0.353 RESID 56 (D): CA 53.700 53.700 53.564 0.136 RESID 56 (D): CB 40.500 40.500 41.006 -0.506 RESID 56 (D): H 7.840 7.840 8.188 -0.348 RESID 57 (Y): N 120.800 120.800 120.870 -0.070 RESID 57 (Y): C 175.500 175.500 173.900 1.600 RESID 57 (Y): CA 57.100 57.100 57.225 -0.125 RESID 57 (Y): CB 37.900 37.900 40.142 -2.242 RESID 57 (Y): H 8.070 8.070 7.999 0.071 RESID 58 (N): N 121.200 121.200 120.225 0.975 RESID 58 (N): C 173.900 173.900 174.346 -0.446 RESID 58 (N): CA 52.500 52.500 52.190 0.311 RESID 58 (N): CB 39.100 39.100 40.407 -1.307 RESID 58 (N): H 8.190 8.190 8.542 -0.352 RESID 59 (K): N 120.700 120.700 121.055 -0.355 RESID 59 (K): C 171.600 171.600 174.946 -3.346 RESID 59 (K): CA 55.200 55.200 55.522 -0.322 RESID 59 (K): CB 33.800 33.800 34.192 -0.392 RESID 59 (K): H 8.110 8.110 8.316 -0.206 RESID 60 (N): N 122.100 122.100 122.279 -0.179 RESID 60 (N): C 175.200 175.200 173.546 1.654 RESID 60 (N): CA 51.800 51.800 52.196 -0.396 RESID 60 (N): CB 39.800 39.800 41.494 -1.694 RESID 60 (N): H 8.270 8.270 8.680 -0.410 RESID 61 (Q): N 119.800 119.800 124.540 -4.740 RESID 61 (Q): C 173.400 173.400 173.579 -0.179 RESID 61 (Q): CA 54.400 54.400 54.163 0.237 RESID 61 (Q): CB 34.900 34.900 32.797 2.103 RESID 61 (Q): H 8.470 8.470 7.974 0.496 RESID 62 (Y): N 122.900 122.900 121.963 0.937 RESID 62 (Y): C 171.500 171.500 174.808 -3.308 RESID 62 (Y): CA 56.400 56.400 55.793 0.607 RESID 62 (Y): CB 39.800 39.800 42.214 -2.414 RESID 62 (Y): H 8.550 8.550 8.059 0.491 RESID 63 (Y): N 123.100 123.100 121.019 2.081 RESID 63 (Y): C 174.000 174.000 175.346 -1.346 RESID 63 (Y): CA 54.300 54.300 55.985 -1.685 RESID 63 (Y): CB 41.400 41.400 42.194 -0.794 RESID 63 (Y): H 8.270 8.270 8.752 -0.482 RESID 64 (G): N 106.200 106.200 109.996 -3.796 RESID 64 (G): C 174.200 174.200 171.835 2.365 RESID 64 (G): CA 44.200 44.200 43.947 0.253 RESID 64 (G): H 8.580 8.580 8.858 -0.278 RESID 65 (I): N 127.900 127.900 125.847 2.053 RESID 65 (I): C 174.400 174.400 173.932 0.468 RESID 65 (I): CA 59.700 59.700 59.352 0.348 RESID 65 (I): CB 39.300 39.300 40.992 -1.692 RESID 65 (I): H 8.940 8.940 8.452 0.488 RESID 66 (T): N 115.300 115.300 119.542 -4.242 RESID 66 (T): C 172.500 172.500 173.116 -0.616 RESID 66 (T): CA 58.400 58.400 59.747 -1.347 RESID 66 (T): CB 72.900 72.900 72.010 0.890 RESID 66 (T): H 8.750 8.750 8.013 0.737 RESID 67 (A): N 119.100 119.100 122.259 -3.159 RESID 67 (A): C 176.500 176.500 175.322 1.178 RESID 67 (A): CA 51.400 51.400 50.910 0.490 RESID 67 (A): CB 22.100 22.100 22.848 -0.748 RESID 67 (A): H 9.240 9.240 8.493 0.747 RESID 68 (G): N 104.300 104.300 107.056 -2.756 RESID 68 (G): CA 45.600 45.600 43.592 2.009 RESID 68 (G): H 8.830 8.830 8.095 0.735 RESID 69 (P): CA 61.000 61.000 62.148 -1.148 RESID 69 (P): CB 32.600 32.600 33.047 -0.447 RESID 70 (A): N 120.000 120.000 120.961 -0.961 RESID 70 (A): C 175.200 175.200 175.217 -0.017 RESID 70 (A): CA 49.300 49.300 51.275 -1.974 RESID 70 (A): CB 20.800 20.800 22.763 -1.963 RESID 70 (A): H 7.760 7.760 8.121 -0.361 RESID 71 (Y): N 125.400 125.400 123.072 2.328 RESID 71 (Y): C 173.900 173.900 174.427 -0.527 RESID 71 (Y): CA 55.700 55.700 57.458 -1.758 RESID 71 (Y): CB 41.500 41.500 42.275 -0.775 RESID 71 (Y): H 9.640 9.640 8.964 0.676 RESID 72 (R): N 131.000 131.000 127.486 3.514 RESID 72 (R): C 173.900 173.900 174.900 -1.000 RESID 72 (R): CA 55.700 55.700 55.657 0.043 RESID 72 (R): CB 29.300 29.300 31.099 -1.799 RESID 72 (R): H 8.780 8.780 8.326 0.454 RESID 73 (I): N 129.200 129.200 124.594 4.606 RESID 73 (I): C 176.200 176.200 173.663 2.537 RESID 73 (I): CA 62.500 62.500 60.226 2.274 RESID 73 (I): H 8.380 8.380 8.242 0.138 RESID 74 (N): N 114.600 114.600 121.492 -6.892 RESID 74 (N): C 174.600 174.600 175.303 -0.703 RESID 74 (N): CA 51.600 51.600 53.915 -2.315 RESID 74 (N): CB 36.700 36.700 38.513 -1.813 RESID 74 (N): H 7.870 7.870 8.417 -0.547 RESID 75 (D): N 113.700 113.700 120.900 -7.200 RESID 75 (D): C 175.500 175.500 175.863 -0.363 RESID 75 (D): CA 56.400 56.400 55.728 0.672 RESID 75 (D): CB 39.500 39.500 40.850 -1.350 RESID 75 (D): H 8.270 8.270 8.526 -0.256 RESID 76 (W): N 113.500 113.500 119.920 -6.420 RESID 76 (W): C 176.100 176.100 174.600 1.500 RESID 76 (W): CA 55.500 55.500 56.811 -1.311 RESID 76 (W): H 7.960 7.960 7.779 0.181 RESID 77 (A): N 124.400 124.400 127.223 -2.823 RESID 77 (A): C 175.300 175.300 175.001 0.299 RESID 77 (A): CA 51.600 51.600 52.348 -0.748 RESID 77 (A): CB 21.200 21.200 20.491 0.709 RESID 77 (A): H 7.670 7.670 8.502 -0.832 RESID 78 (S): N 113.500 113.500 118.862 -5.362 RESID 78 (S): C 176.100 176.100 172.970 3.130 RESID 78 (S): CA 57.000 57.000 56.860 0.140 RESID 78 (S): CB 64.900 64.900 66.797 -1.897 RESID 78 (S): H 8.010 8.010 8.363 -0.353 RESID 79 (I): N 120.000 120.000 121.646 -1.646 RESID 79 (I): C 172.300 172.300 173.369 -1.069 RESID 79 (I): CA 58.000 58.000 59.559 -1.558 RESID 79 (I): CB 41.900 41.900 42.141 -0.241 RESID 79 (I): H 8.950 8.950 8.392 0.558 RESID 80 (Y): N 119.800 119.800 123.214 -3.414 RESID 80 (Y): C 172.900 172.900 173.377 -0.477 RESID 80 (Y): CA 55.500 55.500 55.768 -0.268 RESID 80 (Y): CB 40.900 40.900 41.376 -0.476 RESID 80 (Y): H 8.220 8.220 8.383 -0.163 RESID 81 (G): N 105.500 105.500 106.813 -1.313 RESID 81 (G): C 170.700 170.700 172.247 -1.547 RESID 81 (G): CA 43.800 43.800 44.405 -0.605 RESID 81 (G): H 7.970 7.970 8.228 -0.258 RESID 82 (V): N 110.800 110.800 116.674 -5.874 RESID 82 (V): C 174.200 174.200 173.829 0.371 RESID 82 (V): CA 57.900 57.900 59.818 -1.917 RESID 82 (V): CB 35.100 35.100 35.800 -0.700 RESID 82 (V): H 8.430 8.430 8.881 -0.451 RESID 83 (V): N 112.800 112.800 121.378 -8.578 RESID 83 (V): C 174.500 174.500 174.271 0.229 RESID 83 (V): CA 58.700 58.700 58.985 -0.285 RESID 83 (V): H 8.820 8.820 8.301 0.519 RESID 84 (G): N 108.200 108.200 111.760 -3.560 RESID 84 (G): C 171.200 171.200 171.747 -0.547 RESID 84 (G): CA 46.400 46.400 45.625 0.775 RESID 84 (G): H 8.450 8.450 8.563 -0.113 RESID 85 (V): N 121.700 121.700 118.811 2.889 RESID 85 (V): C 172.400 172.400 174.623 -2.223 RESID 85 (V): CA 59.100 59.100 59.656 -0.555 RESID 85 (V): CB 35.600 35.600 35.066 0.534 RESID 85 (V): H 8.730 8.730 8.149 0.581 RESID 86 (G): N 113.200 113.200 112.449 0.751 RESID 86 (G): C 171.900 171.900 171.991 -0.091 RESID 86 (G): CA 43.000 43.000 43.764 -0.764 RESID 86 (G): H 8.850 8.850 8.288 0.562 RESID 87 (Y): N 122.800 122.800 121.746 1.054 RESID 87 (Y): C 173.600 173.600 175.173 -1.573 RESID 87 (Y): CA 55.400 55.400 56.125 -0.725 RESID 87 (Y): CB 42.300 42.300 42.508 -0.208 RESID 87 (Y): H 9.040 9.040 8.898 0.142 RESID 88 (G): N 111.800 111.800 109.312 2.488 RESID 88 (G): C 174.100 174.100 171.697 2.403 RESID 88 (G): CA 44.100 44.100 43.487 0.613 RESID 88 (G): H 7.890 7.890 9.044 -1.154 RESID 89 (K): N 106.400 106.400 123.705 -17.305 RESID 89 (K): CA 54.300 54.300 54.817 -0.517 RESID 89 (K): H 8.610 8.610 8.029 0.581 RESID 90 (F): CA 54.900 54.900 57.023 -2.123 RESID 91 (Q): N 121.600 121.600 128.175 -6.575 RESID 91 (Q): C 175.900 175.900 174.163 1.737 RESID 91 (Q): CA 55.000 55.000 54.990 0.010 RESID 91 (Q): CB 29.500 29.500 30.266 -0.766 RESID 91 (Q): H 8.270 8.270 7.739 0.531 RESID 92 (T): N 116.500 116.500 119.755 -3.255 RESID 92 (T): C 174.400 174.400 173.715 0.685 RESID 92 (T): CA 60.600 60.600 60.482 0.118 RESID 92 (T): CB 69.100 69.100 70.930 -1.830 RESID 92 (T): H 8.400 8.400 8.279 0.121 RESID 93 (T): N 115.600 115.600 118.591 -2.991 RESID 93 (T): C 174.400 174.400 173.064 1.336 RESID 93 (T): CA 61.300 61.300 62.149 -0.849 RESID 93 (T): CB 68.700 68.700 69.271 -0.571 RESID 93 (T): H 8.040 8.040 8.312 -0.272 RESID 94 (E): N 122.800 122.800 125.206 -2.406 RESID 94 (E): C 175.500 175.500 174.823 0.677 RESID 94 (E): CA 56.500 56.500 56.097 0.403 RESID 94 (E): CB 29.100 29.100 31.235 -2.135 RESID 94 (E): H 8.290 8.290 8.406 -0.116 RESID 95 (Y): N 119.700 119.700 121.793 -2.093 RESID 95 (Y): CA 55.100 55.100 55.343 -0.243 RESID 95 (Y): CB 37.600 37.600 37.534 0.066 RESID 95 (Y): H 7.850 7.850 8.011 -0.161 RESID 96 (P): CA 63.400 63.400 63.194 0.206 RESID 96 (P): CB 30.900 30.900 32.355 -1.455 RESID 97 (T): N 112.000 112.000 117.873 -5.873 RESID 97 (T): C 174.100 174.100 173.954 0.146 RESID 97 (T): CA 61.600 61.600 61.829 -0.229 RESID 97 (T): CB 68.800 68.800 70.448 -1.648 RESID 97 (T): H 7.880 7.880 8.061 -0.181 RESID 98 (Y): N 121.600 121.600 121.508 0.092 RESID 98 (Y): C 175.000 175.000 174.880 0.120 RESID 98 (Y): CA 57.200 57.200 57.002 0.198 RESID 98 (Y): CB 37.800 37.800 38.701 -0.901 RESID 98 (Y): H 7.940 7.940 8.441 -0.501 RESID 99 (K): N 122.800 122.800 124.601 -1.801 RESID 99 (K): C 175.800 175.800 176.411 -0.611 RESID 99 (K): CA 55.600 55.600 55.142 0.458 RESID 99 (K): CB 32.100 32.100 34.092 -1.992 RESID 99 (K): H 7.990 7.990 8.545 -0.555 RESID 101 (D): N 122.400 122.400 116.014 6.386 RESID 101 (D): C 175.900 175.900 175.302 0.598 RESID 101 (D): CA 53.700 53.700 53.163 0.536 RESID 101 (D): CB 40.700 40.700 43.326 -2.626 RESID 101 (D): H 8.360 8.360 7.959 0.401 RESID 102 (T): N 115.300 115.300 112.295 3.005 RESID 102 (T): C 173.600 173.600 174.801 -1.201 RESID 102 (T): CA 61.300 61.300 61.863 -0.563 RESID 102 (T): CB 69.200 69.200 69.402 -0.202 RESID 102 (T): H 8.270 8.270 8.204 0.066 RESID 104 (D): N 121.400 121.400 123.071 -1.671 RESID 104 (D): C 172.900 172.900 175.244 -2.344 RESID 104 (D): CA 53.400 53.400 53.529 -0.129 RESID 104 (D): CB 43.000 43.000 42.996 0.004 RESID 104 (D): H 8.140 8.140 8.295 -0.155 RESID 105 (Y): N 116.000 116.000 118.421 -2.421 RESID 105 (Y): C 176.100 176.100 174.413 1.687 RESID 105 (Y): CA 55.800 55.800 55.333 0.467 RESID 105 (Y): CB 41.200 41.200 42.023 -0.823 RESID 105 (Y): H 8.360 8.360 8.144 0.216 RESID 106 (G): N 107.800 107.800 107.747 0.053 RESID 106 (G): C 172.100 172.100 171.536 0.564 RESID 106 (G): CA 44.200 44.200 44.601 -0.401 RESID 106 (G): H 9.030 9.030 8.142 0.888 RESID 107 (F): N 120.500 120.500 118.348 2.152 RESID 107 (F): C 175.300 175.300 174.749 0.551 RESID 107 (F): CA 57.300 57.300 56.316 0.985 RESID 107 (F): CB 40.000 40.000 42.954 -2.954 RESID 107 (F): H 8.720 8.720 8.107 0.613 RESID 108 (S): N 121.500 121.500 116.535 4.965 RESID 108 (S): C 171.500 171.500 173.054 -1.554 RESID 108 (S): CA 55.900 55.900 57.024 -1.124 RESID 108 (S): CB 65.500 65.500 66.673 -1.173 RESID 108 (S): H 7.880 7.880 8.865 -0.985 RESID 109 (Y): N 117.900 117.900 117.822 0.078 RESID 109 (Y): C 173.100 173.100 173.507 -0.407 RESID 109 (Y): CA 55.100 55.100 56.700 -1.600 RESID 109 (Y): CB 39.500 39.500 41.295 -1.796 RESID 109 (Y): H 8.510 8.510 8.382 0.128 RESID 110 (G): N 105.900 105.900 105.704 0.196 RESID 110 (G): C 171.400 171.400 171.375 0.025 RESID 110 (G): CA 45.800 45.800 45.872 -0.072 RESID 110 (G): H 8.810 8.810 8.409 0.401 RESID 111 (A): N 118.900 118.900 120.273 -1.373 RESID 111 (A): C 174.400 174.400 174.855 -0.455 RESID 111 (A): CA 50.700 50.700 50.294 0.406 RESID 111 (A): CB 21.800 21.800 22.676 -0.876 RESID 111 (A): H 8.140 8.140 7.728 0.412 RESID 112 (G): N 105.500 105.500 105.576 -0.076 RESID 112 (G): C 169.600 169.600 171.174 -1.574 RESID 112 (G): CA 44.900 44.900 44.418 0.482 RESID 112 (G): H 7.640 7.640 7.734 -0.094 RESID 113 (L): N 115.900 115.900 118.031 -2.131 RESID 113 (L): C 174.800 174.800 174.694 0.106 RESID 113 (L): CA 52.300 52.300 53.118 -0.818 RESID 113 (L): CB 46.200 46.200 46.537 -0.337 RESID 113 (L): H 8.830 8.830 7.571 1.259 RESID 114 (Q): N 115.500 115.500 121.447 -5.947 RESID 114 (Q): C 176.500 176.500 174.712 1.788 RESID 114 (Q): CA 53.400 53.400 54.136 -0.737 RESID 114 (Q): CB 32.900 32.900 32.535 0.365 RESID 114 (Q): H 7.780 7.780 8.339 -0.559 RESID 115 (F): N 126.100 126.100 123.705 2.395 RESID 115 (F): C 175.300 175.300 172.771 2.529 RESID 115 (F): CA 54.800 54.800 55.317 -0.517 RESID 115 (F): CB 42.800 42.800 42.069 0.731 RESID 115 (F): H 9.630 9.630 8.418 1.212 RESID 116 (N): N 119.800 119.800 117.549 2.251 RESID 116 (N): CA 50.900 50.900 50.649 0.251 RESID 116 (N): CB 40.400 40.400 39.831 0.569 RESID 116 (N): H 9.430 9.430 8.567 0.863 RESID 117 (P): CA 63.700 63.700 61.955 1.745 RESID 118 (M): N 110.600 110.600 116.356 -5.756 RESID 118 (M): C 170.200 170.200 176.549 -6.349 RESID 118 (M): CA 53.800 53.800 57.152 -3.352 RESID 118 (M): CB 35.600 35.600 32.539 3.061 RESID 118 (M): H 7.240 7.240 8.174 -0.934 RESID 119 (E): N 120.000 120.000 118.676 1.324 RESID 119 (E): C 176.500 176.500 175.869 0.631 RESID 119 (E): CA 58.900 58.900 56.553 2.347 RESID 119 (E): CB 28.200 28.200 30.045 -1.845 RESID 119 (E): H 8.950 8.950 7.975 0.975 RESID 120 (N): N 112.000 112.000 118.110 -6.110 RESID 120 (N): C 174.500 174.500 174.219 0.281 RESID 120 (N): CA 53.000 53.000 53.513 -0.513 RESID 120 (N): CB 38.300 38.300 38.466 -0.166 RESID 120 (N): H 8.300 8.300 8.665 -0.365 RESID 121 (V): N 118.000 118.000 118.503 -0.503 RESID 121 (V): C 174.400 174.400 174.774 -0.374 RESID 121 (V): CA 60.300 60.300 60.905 -0.605 RESID 121 (V): CB 34.900 34.900 33.603 1.296 RESID 121 (V): H 7.540 7.540 7.403 0.137 RESID 122 (A): N 126.100 126.100 128.649 -2.549 RESID 122 (A): C 174.900 174.900 175.254 -0.354 RESID 122 (A): CA 49.300 49.300 49.690 -0.390 RESID 122 (A): CB 22.800 22.800 22.217 0.583 RESID 122 (A): H 8.130 8.130 8.464 -0.334 RESID 123 (L): N 119.800 119.800 120.162 -0.362 RESID 123 (L): C 174.300 174.300 175.395 -1.095 RESID 123 (L): CA 53.200 53.200 53.765 -0.565 RESID 123 (L): CB 43.900 43.900 45.173 -1.273 RESID 123 (L): H 8.890 8.890 7.975 0.915 RESID 124 (D): N 126.600 126.600 119.567 7.033 RESID 124 (D): C 171.900 171.900 175.266 -3.366 RESID 124 (D): CA 53.500 53.500 52.192 1.308 RESID 124 (D): CB 47.000 47.000 44.003 2.997 RESID 124 (D): H 8.480 8.480 8.567 -0.087 RESID 125 (F): N 123.000 123.000 116.566 6.434 RESID 125 (F): C 173.800 173.800 173.416 0.384 RESID 125 (F): CA 55.300 55.300 55.859 -0.560 RESID 125 (F): CB 42.300 42.300 42.415 -0.115 RESID 125 (F): H 8.590 8.590 7.962 0.628 RESID 126 (S): N 118.700 118.700 115.310 3.390 RESID 126 (S): C 171.300 171.300 172.428 -1.128 RESID 126 (S): CA 57.800 57.800 57.499 0.301 RESID 126 (S): CB 66.600 66.600 67.114 -0.514 RESID 126 (S): H 9.280 9.280 8.126 1.154 RESID 127 (Y): N 117.900 117.900 120.423 -2.523 RESID 127 (Y): C 174.100 174.100 174.837 -0.737 RESID 127 (Y): CA 54.800 54.800 57.175 -2.375 RESID 127 (Y): CB 42.200 42.200 39.142 3.058 RESID 127 (Y): H 8.390 8.390 8.322 0.068 RESID 128 (E): N 129.900 129.900 122.116 7.784 RESID 128 (E): C 172.200 172.200 174.910 -2.710 RESID 128 (E): CA 53.700 53.700 54.212 -0.512 RESID 128 (E): CB 33.400 33.400 32.956 0.445 RESID 128 (E): H 8.430 8.430 8.076 0.354 RESID 129 (Q): N 127.300 127.300 124.179 3.121 RESID 129 (Q): C 173.600 173.600 173.682 -0.082 RESID 129 (Q): CA 53.000 53.000 54.340 -1.340 RESID 129 (Q): CB 31.000 31.000 32.621 -1.621 RESID 129 (Q): H 9.160 9.160 8.233 0.927 RESID 130 (S): N 118.300 118.300 118.870 -0.570 RESID 130 (S): C 173.700 173.700 172.840 0.860 RESID 130 (S): CA 56.100 56.100 56.865 -0.766 RESID 130 (S): CB 65.800 65.800 65.936 -0.136 RESID 130 (S): H 8.410 8.410 8.760 -0.350 RESID 131 (R): N 126.500 126.500 126.293 0.207 RESID 131 (R): C 174.600 174.600 174.944 -0.344 RESID 131 (R): CA 54.900 54.900 55.153 -0.252 RESID 131 (R): CB 30.600 30.600 32.438 -1.837 RESID 131 (R): H 7.610 7.610 8.589 -0.979 RESID 132 (I): N 129.200 129.200 124.870 4.330 RESID 132 (I): C 175.200 175.200 175.528 -0.328 RESID 132 (I): CA 58.600 58.600 59.947 -1.347 RESID 132 (I): CB 38.300 38.300 39.314 -1.014 RESID 132 (I): H 8.680 8.680 8.171 0.508 RESID 133 (R): N 126.800 126.800 128.710 -1.910 RESID 133 (R): CA 57.700 57.700 57.413 0.287 RESID 133 (R): CB 27.200 27.200 28.944 -1.744 RESID 133 (R): H 9.310 9.310 8.861 0.449 RESID 135 (V): N 124.000 124.000 122.165 1.835 RESID 135 (V): C 174.500 174.500 174.464 0.036 RESID 135 (V): CA 61.400 61.400 62.175 -0.775 RESID 135 (V): CB 32.200 32.200 33.508 -1.308 RESID 135 (V): H 8.130 8.130 7.275 0.855 RESID 136 (D): N 127.200 127.200 127.554 -0.354 RESID 136 (D): C 175.000 175.000 174.907 0.093 RESID 136 (D): CA 53.700 53.700 53.172 0.528 RESID 136 (D): CB 40.800 40.800 43.165 -2.365 RESID 136 (D): H 8.070 8.070 8.129 -0.059 RESID 137 (V): N 124.400 124.400 126.128 -1.728 RESID 137 (V): C 174.800 174.800 174.962 -0.162 RESID 137 (V): CA 60.200 60.200 60.060 0.140 RESID 137 (V): CB 32.400 32.400 34.173 -1.773 RESID 137 (V): H 8.680 8.680 8.225 0.455 RESID 138 (G): N 117.600 117.600 114.414 3.186 RESID 138 (G): C 172.700 172.700 172.419 0.281 RESID 138 (G): CA 44.300 44.300 44.128 0.172 RESID 138 (G): H 8.270 8.270 8.885 -0.615 RESID 139 (T): N 123.800 123.800 122.257 1.543 RESID 139 (T): C 172.000 172.000 173.230 -1.230 RESID 139 (T): CA 60.600 60.600 61.956 -1.356 RESID 139 (T): CB 69.600 69.600 71.755 -2.155 RESID 139 (T): H 8.680 8.680 8.078 0.602 RESID 140 (W): N 126.300 126.300 126.979 -0.679 RESID 140 (W): C 175.300 175.300 175.352 -0.052 RESID 140 (W): CA 55.700 55.700 56.558 -0.858 RESID 140 (W): CB 32.200 32.200 31.048 1.152 RESID 140 (W): H 8.370 8.370 8.272 0.098 RESID 141 (I): N 122.700 122.700 117.580 5.120 RESID 141 (I): C 174.700 174.700 174.285 0.415 RESID 141 (I): CA 60.000 60.000 59.302 0.698 RESID 141 (I): CB 40.300 40.300 41.641 -1.341 RESID 141 (I): H 8.870 8.870 7.938 0.932 RESID 142 (A): N 127.300 127.300 125.713 1.587 RESID 142 (A): C 175.600 175.600 175.860 -0.260 RESID 142 (A): CA 50.300 50.300 50.793 -0.493 RESID 142 (A): CB 21.700 21.700 22.787 -1.087 RESID 142 (A): H 8.160 8.160 8.153 0.007 RESID 143 (G): N 108.500 108.500 108.255 0.245 RESID 143 (G): C 172.000 172.000 171.689 0.311 RESID 143 (G): CA 44.900 44.900 45.234 -0.334 RESID 143 (G): H 9.470 9.470 8.336 1.134 RESID 144 (V): N 113.500 113.500 114.534 -1.034 RESID 144 (V): C 173.700 173.700 174.369 -0.669 RESID 144 (V): CA 57.900 57.900 58.563 -0.663 RESID 144 (V): CB 35.300 35.300 35.113 0.187 RESID 144 (V): H 8.630 8.630 8.321 0.309 RESID 145 (G): N 107.400 107.400 108.521 -1.121 RESID 145 (G): C 171.300 171.300 171.522 -0.222 RESID 145 (G): CA 46.000 46.000 44.075 1.925 RESID 145 (G): H 8.400 8.400 8.163 0.237 RESID 146 (Y): N 119.200 119.200 121.687 -2.487 RESID 146 (Y): C 172.400 172.400 174.036 -1.636 RESID 146 (Y): CA 55.000 55.000 56.761 -1.760 RESID 146 (Y): CB 42.900 42.900 42.815 0.085 RESID 146 (Y): H 8.040 8.040 8.674 -0.634 RESID 147 (R): N 125.800 125.800 124.828 0.972 RESID 147 (R): C 174.200 174.200 175.200 -1.000 RESID 147 (R): CA 53.100 53.100 54.980 -1.880 RESID 147 (R): CB 32.400 32.400 32.347 0.053 RESID 147 (R): H 7.720 7.720 8.304 -0.584 N HA C CA CB H RESID 3 (S): 0.150 ----- 1.901 -0.098 -1.064 0.209 RESID 4 (T): -2.258 ----- 1.568 -0.856 -1.248 0.133 RESID 5 (V): 1.509 ----- 0.523 -0.367 -0.779 0.043 RESID 6 (T): -4.810 ----- -0.528 -1.618 -1.745 0.799 RESID 7 (G): -0.513 ----- 0.297 -0.722 ----- 0.354 RESID 8 (G): -1.652 ----- 1.206 0.627 ----- 0.801 RESID 9 (Y): -0.270 ----- -0.771 0.326 -2.228 -0.115 RESID 10 (A): -0.570 ----- -0.720 -2.042 -0.790 -1.277 RESID 11 (Q): -1.525 ----- 0.015 -0.311 -0.512 -0.090 RESID 12 (S): 6.806 ----- -0.651 0.430 -2.685 0.437 RESID 13 (D): 2.075 ----- 0.227 -0.684 -2.995 0.742 RESID 14 (A): -0.262 ----- -0.486 -0.629 -0.887 0.062 RESID 15 (Q): -3.992 ----- -0.240 0.035 -1.504 -0.164 RESID 16 (G): -1.393 ----- 0.685 -0.076 ----- -0.161 RESID 17 (Q): -1.160 ----- 1.009 -0.153 -2.535 0.382 RESID 18 (M): -2.760 ----- 0.109 0.331 -1.937 -0.042 RESID 19 (N): 1.304 ----- 0.038 -1.393 0.932 -0.608 RESID 20 (K): 0.595 ----- 0.389 -0.163 -2.664 -0.026 RESID 21 (M): 1.743 ----- -0.115 0.119 -2.725 0.297 RESID 22 (G): 3.654 ----- 2.856 -0.568 ----- 0.069 RESID 23 (G): 1.543 ----- 0.781 1.215 ----- 0.257 RESID 24 (F): 6.283 ----- -3.776 -0.250 0.742 1.315 RESID 25 (N): -0.122 ----- -2.010 -1.878 -0.866 -0.167 RESID 26 (L): 3.108 ----- -0.241 -0.748 1.443 1.111 RESID 27 (K): -3.155 ----- -0.636 0.532 0.275 0.995 RESID 28 (Y): -0.365 ----- -2.657 -0.779 -0.460 -0.002 RESID 29 (R): 7.679 ----- -1.791 -1.591 -0.676 0.442 RESID 30 (Y): 2.868 ----- -0.032 -0.759 0.502 0.761 RESID 31 (E): 7.837 ----- -1.507 -0.434 -2.378 -0.701 RESID 32 (E): -0.634 ----- 0.649 -2.517 -0.948 0.283 RESID 33 (D): -1.435 ----- -0.212 -0.113 -1.006 -0.068 RESID 34 (N): -2.058 ----- -0.325 -0.376 -1.616 -0.036 RESID 35 (S): -1.195 ----- ----- -1.741 0.186 -0.619 RESID 36 (P): ----- ----- ----- 0.017 -0.964 ----- RESID 37 (L): 0.180 ----- -0.598 -0.356 -1.875 -0.267 RESID 38 (G): 5.923 ----- -0.228 -0.220 ----- 0.621 RESID 39 (V): -10.180 ----- -2.968 -2.487 0.785 0.222 RESID 40 (I): -1.374 ----- -3.513 -1.228 2.400 0.607 RESID 41 (G): -2.080 ----- -0.100 -0.841 ----- 0.346 RESID 42 (S): -3.088 ----- -1.117 0.189 -3.091 1.215 RESID 43 (F): 3.749 ----- -2.996 -0.623 1.246 0.756 RESID 44 (T): 5.659 ----- -1.930 -1.451 -0.741 -0.182 RESID 45 (Y): -3.959 ----- 0.376 -0.559 -0.854 -0.146 RESID 46 (T): -6.894 ----- -1.250 -2.392 -0.734 0.475 RESID 47 (E): -10.784 ----- ----- -0.550 -2.691 -0.649 RESID 48 (K): ----- ----- ----- 0.149 ----- ----- RESID 49 (S): 2.597 ----- 0.147 0.183 -0.546 0.284 RESID 50 (R): -0.179 ----- 1.327 0.666 -2.769 0.136 RESID 51 (T): 1.884 ----- 0.797 -0.028 -0.763 -0.031 RESID 52 (A): -0.928 ----- -0.061 1.055 -2.770 0.052 RESID 53 (S): -0.016 ----- -1.052 -1.988 -0.603 -0.468 RESID 54 (S): -0.599 ----- -0.397 -1.241 -0.544 -0.141 RESID 55 (G): 2.247 ----- 0.321 -0.153 ----- 0.247 RESID 56 (D): 0.243 ----- 0.353 0.136 -0.506 -0.348 RESID 57 (Y): -0.070 ----- 1.600 -0.125 -2.242 0.071 RESID 58 (N): 0.975 ----- -0.446 0.311 -1.307 -0.352 RESID 59 (K): -0.355 ----- -3.346 -0.322 -0.392 -0.206 RESID 60 (N): -0.179 ----- 1.654 -0.396 -1.694 -0.410 RESID 61 (Q): -4.740 ----- -0.179 0.237 2.103 0.496 RESID 62 (Y): 0.937 ----- -3.308 0.607 -2.414 0.491 RESID 63 (Y): 2.081 ----- -1.346 -1.685 -0.794 -0.482 RESID 64 (G): -3.796 ----- 2.365 0.253 ----- -0.278 RESID 65 (I): 2.053 ----- 0.468 0.348 -1.692 0.488 RESID 66 (T): -4.242 ----- -0.616 -1.347 0.890 0.737 RESID 67 (A): -3.159 ----- 1.178 0.490 -0.748 0.747 RESID 68 (G): -2.756 ----- ----- 2.009 ----- 0.735 RESID 69 (P): ----- ----- ----- -1.148 -0.447 ----- RESID 70 (A): -0.961 ----- -0.017 -1.974 -1.963 -0.361 RESID 71 (Y): 2.328 ----- -0.527 -1.758 -0.775 0.676 RESID 72 (R): 3.514 ----- -1.000 0.043 -1.799 0.454 RESID 73 (I): 4.606 ----- 2.537 2.274 ----- 0.138 RESID 74 (N): -6.892 ----- -0.703 -2.315 -1.813 -0.547 RESID 75 (D): -7.200 ----- -0.363 0.672 -1.350 -0.256 RESID 76 (W): -6.420 ----- 1.500 -1.311 ----- 0.181 RESID 77 (A): -2.823 ----- 0.299 -0.748 0.709 -0.832 RESID 78 (S): -5.362 ----- 3.130 0.140 -1.897 -0.353 RESID 79 (I): -1.646 ----- -1.069 -1.558 -0.241 0.558 RESID 80 (Y): -3.414 ----- -0.477 -0.268 -0.476 -0.163 RESID 81 (G): -1.313 ----- -1.547 -0.605 ----- -0.258 RESID 82 (V): -5.874 ----- 0.371 -1.917 -0.700 -0.451 RESID 83 (V): -8.578 ----- 0.229 -0.285 ----- 0.519 RESID 84 (G): -3.560 ----- -0.547 0.775 ----- -0.113 RESID 85 (V): 2.889 ----- -2.223 -0.555 0.534 0.581 RESID 86 (G): 0.751 ----- -0.091 -0.764 ----- 0.562 RESID 87 (Y): 1.054 ----- -1.573 -0.725 -0.208 0.142 RESID 88 (G): 2.488 ----- 2.403 0.613 ----- -1.154 RESID 89 (K): -17.305 ----- ----- -0.517 ----- 0.581 RESID 90 (F): ----- ----- ----- -2.123 ----- ----- RESID 91 (Q): -6.575 ----- 1.737 0.010 -0.766 0.531 RESID 92 (T): -3.255 ----- 0.685 0.118 -1.830 0.121 RESID 93 (T): -2.991 ----- 1.336 -0.849 -0.571 -0.272 RESID 94 (E): -2.406 ----- 0.677 0.403 -2.135 -0.116 RESID 95 (Y): -2.093 ----- ----- -0.243 0.066 -0.161 RESID 96 (P): ----- ----- ----- 0.206 -1.455 ----- RESID 97 (T): -5.873 ----- 0.146 -0.229 -1.648 -0.181 RESID 98 (Y): 0.092 ----- 0.120 0.198 -0.901 -0.501 RESID 99 (K): -1.801 ----- -0.611 0.458 -1.992 -0.555 RESID 101 (D): 6.386 ----- 0.598 0.536 -2.626 0.401 RESID 102 (T): 3.005 ----- -1.201 -0.563 -0.202 0.066 RESID 104 (D): -1.671 ----- -2.344 -0.129 0.004 -0.155 RESID 105 (Y): -2.421 ----- 1.687 0.467 -0.823 0.216 RESID 106 (G): 0.053 ----- 0.564 -0.401 ----- 0.888 RESID 107 (F): 2.152 ----- 0.551 0.985 -2.954 0.613 RESID 108 (S): 4.965 ----- -1.554 -1.124 -1.173 -0.985 RESID 109 (Y): 0.078 ----- -0.407 -1.600 -1.796 0.128 RESID 110 (G): 0.196 ----- 0.025 -0.072 ----- 0.401 RESID 111 (A): -1.373 ----- -0.455 0.406 -0.876 0.412 RESID 112 (G): -0.076 ----- -1.574 0.482 ----- -0.094 RESID 113 (L): -2.131 ----- 0.106 -0.818 -0.337 1.259 RESID 114 (Q): -5.947 ----- 1.788 -0.737 0.365 -0.559 RESID 115 (F): 2.395 ----- 2.529 -0.517 0.731 1.212 RESID 116 (N): 2.251 ----- ----- 0.251 0.569 0.863 RESID 117 (P): ----- ----- ----- 1.745 ----- ----- RESID 118 (M): -5.756 ----- -6.349 -3.352 3.061 -0.934 RESID 119 (E): 1.324 ----- 0.631 2.347 -1.845 0.975 RESID 120 (N): -6.110 ----- 0.281 -0.513 -0.166 -0.365 RESID 121 (V): -0.503 ----- -0.374 -0.605 1.296 0.137 RESID 122 (A): -2.549 ----- -0.354 -0.390 0.583 -0.334 RESID 123 (L): -0.362 ----- -1.095 -0.565 -1.273 0.915 RESID 124 (D): 7.033 ----- -3.366 1.308 2.997 -0.087 RESID 125 (F): 6.434 ----- 0.384 -0.560 -0.115 0.628 RESID 126 (S): 3.390 ----- -1.128 0.301 -0.514 1.154 RESID 127 (Y): -2.523 ----- -0.737 -2.375 3.058 0.068 RESID 128 (E): 7.784 ----- -2.710 -0.512 0.445 0.354 RESID 129 (Q): 3.121 ----- -0.082 -1.340 -1.621 0.927 RESID 130 (S): -0.570 ----- 0.860 -0.766 -0.136 -0.350 RESID 131 (R): 0.207 ----- -0.344 -0.252 -1.837 -0.979 RESID 132 (I): 4.330 ----- -0.328 -1.347 -1.014 0.508 RESID 133 (R): -1.910 ----- ----- 0.287 -1.744 0.449 RESID 135 (V): 1.835 ----- 0.036 -0.775 -1.308 0.855 RESID 136 (D): -0.354 ----- 0.093 0.528 -2.365 -0.059 RESID 137 (V): -1.728 ----- -0.162 0.140 -1.773 0.455 RESID 138 (G): 3.186 ----- 0.281 0.172 ----- -0.615 RESID 139 (T): 1.543 ----- -1.230 -1.356 -2.155 0.602 RESID 140 (W): -0.679 ----- -0.052 -0.858 1.152 0.098 RESID 141 (I): 5.120 ----- 0.415 0.698 -1.341 0.932 RESID 142 (A): 1.587 ----- -0.260 -0.493 -1.087 0.007 RESID 143 (G): 0.245 ----- 0.311 -0.334 ----- 1.134 RESID 144 (V): -1.034 ----- -0.669 -0.663 0.187 0.309 RESID 145 (G): -1.121 ----- -0.222 1.925 ----- 0.237 RESID 146 (Y): -2.487 ----- -1.636 -1.760 0.085 -0.634 RESID 147 (R): 0.972 ----- -1.000 -1.880 0.053 -0.584 DATA CS_STAT_INFO N RMS: 3.897 ppm Count: 137 Average Difference: 0.492 +/- 3.880 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.442 ppm Count: 130 Average Difference: 0.260 +/- 1.424 ppm DATA CS_STAT_INFO CA RMS: 1.062 ppm Count: 143 Average Difference: 0.407 +/- 0.984 ppm DATA CS_STAT_INFO CB RMS: 1.523 ppm Count: 116 Average Difference: 0.786 +/- 1.310 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 137 Average Difference: -0.141 +/- 0.542 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (T): N 112.900 112.900 117.036 -4.136 RESID 2 (T): C 173.400 173.400 173.113 0.287 RESID 2 (T): CA 60.600 60.600 62.213 -1.613 RESID 2 (T): CB 71.600 71.600 71.111 0.489 RESID 2 (T): H 8.280 8.280 8.215 0.065 RESID 3 (S): N 120.900 120.900 119.781 1.119 RESID 3 (S): C 175.500 175.500 173.137 2.363 RESID 3 (S): CA 56.500 56.500 56.797 -0.298 RESID 3 (S): CB 65.000 65.000 65.263 -0.262 RESID 3 (S): H 8.860 8.860 8.626 0.234 RESID 4 (T): N 116.800 116.800 117.741 -0.941 RESID 4 (T): C 174.500 174.500 173.523 0.977 RESID 4 (T): CA 60.900 60.900 60.688 0.212 RESID 4 (T): CB 70.200 70.200 71.099 -0.899 RESID 4 (T): H 8.550 8.550 8.148 0.402 RESID 5 (V): N 128.800 128.800 126.564 2.236 RESID 5 (V): C 174.500 174.500 175.085 -0.585 RESID 5 (V): CA 59.300 59.300 61.015 -1.715 RESID 5 (V): CB 33.500 33.500 33.874 -0.374 RESID 5 (V): H 8.590 8.590 8.433 0.157 RESID 6 (T): N 115.300 115.300 122.315 -7.015 RESID 6 (T): C 172.800 172.800 173.601 -0.801 RESID 6 (T): CA 58.300 58.300 60.967 -2.667 RESID 6 (T): CB 70.500 70.500 72.251 -1.752 RESID 6 (T): H 8.700 8.700 8.007 0.693 RESID 7 (G): N 105.800 105.800 109.934 -4.134 RESID 7 (G): C 172.300 172.300 171.941 0.359 RESID 7 (G): CA 44.100 44.100 44.082 0.018 RESID 7 (G): H 8.610 8.610 8.423 0.187 RESID 8 (G): N 106.400 106.400 108.197 -1.797 RESID 8 (G): C 172.900 172.900 171.986 0.914 RESID 8 (G): CA 45.500 45.500 45.117 0.383 RESID 8 (G): H 9.000 9.000 8.380 0.620 RESID 9 (Y): N 121.000 121.000 117.278 3.722 RESID 9 (Y): C 172.500 172.500 173.015 -0.515 RESID 9 (Y): CA 56.800 56.800 54.827 1.973 RESID 9 (Y): CB 40.500 40.500 41.226 -0.726 RESID 9 (Y): H 8.190 8.190 8.150 0.040 RESID 10 (A): N 126.600 126.600 123.391 3.209 RESID 10 (A): C 174.200 174.200 175.387 -1.187 RESID 10 (A): CA 48.200 48.200 50.543 -2.343 RESID 10 (A): CB 22.200 22.200 22.773 -0.572 RESID 10 (A): H 6.970 6.970 8.432 -1.462 RESID 11 (Q): N 119.300 119.300 120.777 -1.477 RESID 11 (Q): C 175.300 175.300 175.145 0.155 RESID 11 (Q): CA 53.700 53.700 54.257 -0.557 RESID 11 (Q): CB 32.500 32.500 32.745 -0.245 RESID 11 (Q): H 8.290 8.290 8.491 -0.201 RESID 12 (S): N 124.100 124.100 118.597 5.503 RESID 12 (S): C 172.500 172.500 173.298 -0.798 RESID 12 (S): CA 56.900 56.900 57.205 -0.305 RESID 12 (S): CB 63.600 63.600 65.617 -2.017 RESID 12 (S): H 9.220 9.220 8.840 0.380 RESID 13 (D): N 123.900 123.900 124.384 -0.484 RESID 13 (D): C 174.600 174.600 174.653 -0.053 RESID 13 (D): CA 52.500 52.500 53.219 -0.719 RESID 13 (D): CB 41.900 41.900 43.803 -1.903 RESID 13 (D): H 9.080 9.080 8.549 0.531 RESID 14 (A): N 127.700 127.700 125.836 1.864 RESID 14 (A): C 176.000 176.000 176.355 -0.355 RESID 14 (A): CA 49.800 49.800 50.448 -0.648 RESID 14 (A): CB 19.400 19.400 19.652 -0.252 RESID 14 (A): H 8.550 8.550 8.070 0.480 RESID 15 (Q): N 122.400 122.400 125.151 -2.751 RESID 15 (Q): C 176.500 176.500 176.559 -0.059 RESID 15 (Q): CA 56.800 56.800 55.929 0.870 RESID 15 (Q): CB 27.900 27.900 29.313 -1.413 RESID 15 (Q): H 8.310 8.310 8.481 -0.171 RESID 16 (G): N 112.200 112.200 111.248 0.952 RESID 16 (G): C 174.400 174.400 173.245 1.155 RESID 16 (G): CA 44.900 44.900 45.032 -0.132 RESID 16 (G): H 8.590 8.590 8.824 -0.234 RESID 17 (Q): N 119.300 119.300 119.330 -0.030 RESID 17 (Q): C 176.100 176.100 174.854 1.246 RESID 17 (Q): CA 54.600 54.600 54.080 0.520 RESID 17 (Q): CB 28.400 28.400 30.687 -2.287 RESID 17 (Q): H 8.080 8.080 7.863 0.217 RESID 18 (M): N 119.800 119.800 124.510 -4.710 RESID 18 (M): C 175.400 175.400 175.105 0.295 RESID 18 (M): CA 55.700 55.700 55.128 0.572 RESID 18 (M): CB 31.800 31.800 31.636 0.164 RESID 18 (M): H 8.370 8.370 8.471 -0.101 RESID 19 (N): N 117.900 117.900 120.790 -2.890 RESID 19 (N): C 174.400 174.400 172.704 1.696 RESID 19 (N): CA 52.300 52.300 53.301 -1.001 RESID 19 (N): CB 39.400 39.400 41.117 -1.717 RESID 19 (N): H 7.990 7.990 8.200 -0.210 RESID 20 (K): N 120.800 120.800 120.698 0.102 RESID 20 (K): C 176.300 176.300 174.991 1.309 RESID 20 (K): CA 55.700 55.700 55.253 0.447 RESID 20 (K): CB 31.900 31.900 36.520 -4.620 RESID 20 (K): H 8.340 8.340 8.209 0.131 RESID 21 (M): N 120.000 120.000 119.082 0.918 RESID 21 (M): C 175.000 175.000 174.812 0.188 RESID 21 (M): CA 54.500 54.500 54.135 0.365 RESID 21 (M): CB 34.600 34.600 38.001 -3.401 RESID 21 (M): H 8.480 8.480 8.415 0.065 RESID 22 (G): N 110.900 110.900 107.316 3.584 RESID 22 (G): C 175.000 175.000 172.058 2.942 RESID 22 (G): CA 43.600 43.600 44.359 -0.759 RESID 22 (G): H 8.370 8.370 8.233 0.137 RESID 23 (G): N 110.600 110.600 109.386 1.214 RESID 23 (G): C 172.400 172.400 171.494 0.906 RESID 23 (G): CA 45.900 45.900 44.305 1.595 RESID 23 (G): H 8.200 8.200 8.051 0.149 RESID 24 (F): N 121.900 121.900 116.750 5.150 RESID 24 (F): C 169.600 169.600 174.195 -4.595 RESID 24 (F): CA 54.600 54.600 56.173 -1.573 RESID 24 (F): CB 43.000 43.000 43.754 -0.754 RESID 24 (F): H 9.310 9.310 8.414 0.896 RESID 25 (N): N 117.900 117.900 117.445 0.455 RESID 25 (N): C 172.100 172.100 173.767 -1.667 RESID 25 (N): CA 50.600 50.600 52.137 -1.537 RESID 25 (N): CB 42.100 42.100 41.738 0.362 RESID 25 (N): H 8.390 8.390 8.830 -0.440 RESID 26 (L): N 125.500 125.500 120.643 4.857 RESID 26 (L): C 175.400 175.400 176.109 -0.709 RESID 26 (L): CA 53.100 53.100 53.788 -0.688 RESID 26 (L): CB 46.200 46.200 45.138 1.062 RESID 26 (L): H 9.260 9.260 8.111 1.149 RESID 27 (K): N 117.600 117.600 120.829 -3.229 RESID 27 (K): C 174.700 174.700 175.305 -0.605 RESID 27 (K): CA 55.000 55.000 54.402 0.598 RESID 27 (K): CB 36.300 36.300 35.844 0.456 RESID 27 (K): H 8.770 8.770 8.110 0.660 RESID 28 (Y): N 120.700 120.700 121.054 -0.354 RESID 28 (Y): C 172.300 172.300 174.921 -2.621 RESID 28 (Y): CA 55.700 55.700 56.343 -0.643 RESID 28 (Y): CB 41.600 41.600 42.082 -0.482 RESID 28 (Y): H 8.330 8.330 8.327 0.003 RESID 29 (R): N 129.600 129.600 121.783 7.817 RESID 29 (R): C 172.500 172.500 174.325 -1.825 RESID 29 (R): CA 52.700 52.700 54.367 -1.667 RESID 29 (R): CB 33.900 33.900 34.676 -0.776 RESID 29 (R): H 8.700 8.700 8.227 0.473 RESID 30 (Y): N 126.300 126.300 123.218 3.082 RESID 30 (Y): C 174.800 174.800 174.826 -0.026 RESID 30 (Y): CA 56.500 56.500 56.867 -0.367 RESID 30 (Y): CB 42.000 42.000 41.348 0.652 RESID 30 (Y): H 8.820 8.820 8.076 0.744 RESID 31 (E): N 128.000 128.000 121.386 6.614 RESID 31 (E): C 174.200 174.200 174.724 -0.524 RESID 31 (E): CA 54.500 54.500 54.752 -0.251 RESID 31 (E): CB 31.900 31.900 33.875 -1.975 RESID 31 (E): H 8.190 8.190 8.923 -0.733 RESID 32 (E): N 121.200 121.200 123.712 -2.512 RESID 32 (E): C 176.600 176.600 175.685 0.915 RESID 32 (E): CA 54.100 54.100 55.709 -1.609 RESID 32 (E): CB 29.900 29.900 30.913 -1.014 RESID 32 (E): H 8.990 8.990 8.747 0.243 RESID 33 (D): N 120.900 120.900 125.695 -4.795 RESID 33 (D): C 176.700 176.700 176.517 0.183 RESID 33 (D): CA 55.400 55.400 56.395 -0.995 RESID 33 (D): CB 39.800 39.800 41.105 -1.305 RESID 33 (D): H 8.510 8.510 8.709 -0.199 RESID 34 (N): N 114.600 114.600 115.977 -1.377 RESID 34 (N): C 174.100 174.100 174.586 -0.486 RESID 34 (N): CA 53.100 53.100 53.740 -0.640 RESID 34 (N): CB 37.400 37.400 39.615 -2.215 RESID 34 (N): H 8.370 8.370 8.090 0.280 RESID 35 (S): N 112.400 112.400 115.708 -3.308 RESID 35 (S): CA 54.000 54.000 56.999 -2.999 RESID 35 (S): CB 64.400 64.400 64.175 0.225 RESID 35 (S): H 7.140 7.140 7.887 -0.747 RESID 36 (P): CA 62.900 62.900 62.824 0.076 RESID 36 (P): CB 31.200 31.200 32.260 -1.060 RESID 37 (L): N 122.800 122.800 123.441 -0.641 RESID 37 (L): C 176.200 176.200 176.415 -0.215 RESID 37 (L): CA 53.500 53.500 54.040 -0.540 RESID 37 (L): CB 43.100 43.100 45.332 -2.232 RESID 37 (L): H 7.840 7.840 8.086 -0.246 RESID 38 (G): N 116.500 116.500 113.582 2.918 RESID 38 (G): C 172.700 172.700 172.951 -0.251 RESID 38 (G): CA 44.300 44.300 44.624 -0.324 RESID 38 (G): H 8.970 8.970 8.340 0.630 RESID 39 (V): N 116.200 116.200 126.075 -9.875 RESID 39 (V): C 171.700 171.700 174.777 -3.077 RESID 39 (V): CA 58.700 58.700 61.133 -2.433 RESID 39 (V): CB 35.400 35.400 34.694 0.706 RESID 39 (V): H 7.880 7.880 8.096 -0.216 RESID 40 (I): N 124.500 124.500 125.840 -1.340 RESID 40 (I): C 171.600 171.600 174.985 -3.385 RESID 40 (I): CA 58.200 58.200 59.487 -1.287 RESID 40 (I): CB 43.700 43.700 41.250 2.450 RESID 40 (I): H 9.050 9.050 8.363 0.687 RESID 41 (G): N 111.400 111.400 113.532 -2.132 RESID 41 (G): C 171.900 171.900 172.253 -0.353 RESID 41 (G): CA 42.800 42.800 43.990 -1.190 RESID 41 (G): H 8.850 8.850 8.450 0.400 RESID 42 (S): N 116.500 116.500 120.356 -3.856 RESID 42 (S): C 171.900 171.900 172.817 -0.917 RESID 42 (S): CA 55.900 55.900 56.158 -0.258 RESID 42 (S): CB 62.300 62.300 65.726 -3.426 RESID 42 (S): H 9.080 9.080 8.151 0.929 RESID 43 (F): N 128.900 128.900 128.109 0.791 RESID 43 (F): C 172.600 172.600 174.222 -1.622 RESID 43 (F): CA 55.800 55.800 56.393 -0.593 RESID 43 (F): CB 42.700 42.700 42.479 0.221 RESID 43 (F): H 9.170 9.170 8.422 0.748 RESID 44 (T): N 126.300 126.300 125.290 1.010 RESID 44 (T): C 171.100 171.100 172.632 -1.532 RESID 44 (T): CA 60.000 60.000 61.022 -1.022 RESID 44 (T): CB 69.700 69.700 70.829 -1.129 RESID 44 (T): H 8.710 8.710 8.270 0.440 RESID 45 (Y): N 125.400 125.400 128.766 -3.366 RESID 45 (Y): C 173.800 173.800 173.397 0.403 RESID 45 (Y): CA 55.400 55.400 56.343 -0.943 RESID 45 (Y): CB 40.700 40.700 41.677 -0.977 RESID 45 (Y): H 8.080 8.080 8.949 -0.869 RESID 46 (T): N 117.200 117.200 123.838 -6.638 RESID 46 (T): C 171.600 171.600 172.058 -0.458 RESID 46 (T): CA 58.500 58.500 60.639 -2.139 RESID 46 (T): CB 71.100 71.100 71.105 -0.005 RESID 46 (T): H 8.500 8.500 7.627 0.873 RESID 47 (E): N 111.600 111.600 123.450 -11.850 RESID 47 (E): CA 54.100 54.100 53.909 0.191 RESID 47 (E): CB 32.100 32.100 33.872 -1.772 RESID 47 (E): H 8.130 8.130 8.631 -0.501 RESID 48 (K): CA 55.900 55.900 55.867 0.033 RESID 49 (S): N 123.300 123.300 120.535 2.765 RESID 49 (S): C 174.100 174.100 173.977 0.123 RESID 49 (S): CA 58.000 58.000 57.918 0.082 RESID 49 (S): CB 63.700 63.700 64.576 -0.876 RESID 49 (S): H 8.880 8.880 8.291 0.589 RESID 50 (R): N 123.700 123.700 122.490 1.210 RESID 50 (R): C 176.100 176.100 175.819 0.281 RESID 50 (R): CA 55.900 55.900 55.946 -0.046 RESID 50 (R): CB 30.600 30.600 31.348 -0.748 RESID 50 (R): H 8.530 8.530 8.470 0.060 RESID 51 (T): N 115.100 115.100 118.362 -3.262 RESID 51 (T): C 174.400 174.400 173.324 1.076 RESID 51 (T): CA 61.100 61.100 61.042 0.057 RESID 51 (T): CB 69.200 69.200 70.048 -0.848 RESID 51 (T): H 8.200 8.200 8.415 -0.215 RESID 52 (A): N 126.300 126.300 127.837 -1.537 RESID 52 (A): C 178.100 178.100 176.570 1.530 RESID 52 (A): CA 52.000 52.000 51.851 0.149 RESID 52 (A): CB 18.800 18.800 19.131 -0.331 RESID 52 (A): H 8.400 8.400 8.641 -0.241 RESID 53 (S): N 115.000 115.000 117.375 -2.375 RESID 53 (S): C 174.800 174.800 175.577 -0.777 RESID 53 (S): CA 58.500 58.500 58.683 -0.183 RESID 53 (S): CB 62.500 62.500 63.121 -0.621 RESID 53 (S): H 8.260 8.260 8.811 -0.551 RESID 54 (S): N 116.700 116.700 117.944 -1.244 RESID 54 (S): C 175.000 175.000 175.943 -0.943 RESID 54 (S): CA 58.300 58.300 59.642 -1.342 RESID 54 (S): CB 62.700 62.700 63.597 -0.897 RESID 54 (S): H 8.020 8.020 8.476 -0.456 RESID 55 (G): N 110.700 110.700 109.907 0.793 RESID 55 (G): C 173.700 173.700 173.751 -0.051 RESID 55 (G): CA 44.700 44.700 44.642 0.058 RESID 55 (G): H 8.180 8.180 8.566 -0.386 RESID 56 (D): N 120.500 120.500 120.923 -0.423 RESID 56 (D): C 175.500 175.500 175.272 0.228 RESID 56 (D): CA 53.700 53.700 52.584 1.116 RESID 56 (D): CB 40.500 40.500 42.017 -1.517 RESID 56 (D): H 7.840 7.840 7.665 0.175 RESID 57 (Y): N 120.800 120.800 117.532 3.268 RESID 57 (Y): C 175.500 175.500 175.387 0.113 RESID 57 (Y): CA 57.100 57.100 57.964 -0.864 RESID 57 (Y): CB 37.900 37.900 40.047 -2.147 RESID 57 (Y): H 8.070 8.070 8.298 -0.228 RESID 58 (N): N 121.200 121.200 122.221 -1.021 RESID 58 (N): C 173.900 173.900 174.013 -0.113 RESID 58 (N): CA 52.500 52.500 53.120 -0.620 RESID 58 (N): CB 39.100 39.100 40.650 -1.550 RESID 58 (N): H 8.190 8.190 8.720 -0.530 RESID 59 (K): N 120.700 120.700 125.708 -5.008 RESID 59 (K): C 171.600 171.600 174.680 -3.080 RESID 59 (K): CA 55.200 55.200 55.783 -0.583 RESID 59 (K): CB 33.800 33.800 34.221 -0.421 RESID 59 (K): H 8.110 8.110 8.748 -0.638 RESID 60 (N): N 122.100 122.100 123.081 -0.981 RESID 60 (N): C 175.200 175.200 173.811 1.389 RESID 60 (N): CA 51.800 51.800 52.101 -0.301 RESID 60 (N): CB 39.800 39.800 41.462 -1.662 RESID 60 (N): H 8.270 8.270 8.790 -0.520 RESID 61 (Q): N 119.800 119.800 123.679 -3.879 RESID 61 (Q): C 173.400 173.400 173.949 -0.549 RESID 61 (Q): CA 54.400 54.400 54.289 0.111 RESID 61 (Q): CB 34.900 34.900 33.353 1.547 RESID 61 (Q): H 8.470 8.470 8.249 0.221 RESID 62 (Y): N 122.900 122.900 116.692 6.208 RESID 62 (Y): C 171.500 171.500 172.612 -1.112 RESID 62 (Y): CA 56.400 56.400 55.681 0.719 RESID 62 (Y): CB 39.800 39.800 40.999 -1.199 RESID 62 (Y): H 8.550 8.550 7.869 0.681 RESID 63 (Y): N 123.100 123.100 118.415 4.685 RESID 63 (Y): C 174.000 174.000 175.597 -1.597 RESID 63 (Y): CA 54.300 54.300 55.429 -1.129 RESID 63 (Y): CB 41.400 41.400 41.846 -0.445 RESID 63 (Y): H 8.270 8.270 8.530 -0.260 RESID 64 (G): N 106.200 106.200 109.019 -2.819 RESID 64 (G): C 174.200 174.200 172.271 1.929 RESID 64 (G): CA 44.200 44.200 43.876 0.324 RESID 64 (G): H 8.580 8.580 8.541 0.039 RESID 65 (I): N 127.900 127.900 124.920 2.980 RESID 65 (I): C 174.400 174.400 175.301 -0.901 RESID 65 (I): CA 59.700 59.700 58.549 1.151 RESID 65 (I): CB 39.300 39.300 39.402 -0.102 RESID 65 (I): H 8.940 8.940 8.537 0.403 RESID 66 (T): N 115.300 115.300 116.894 -1.594 RESID 66 (T): C 172.500 172.500 173.252 -0.752 RESID 66 (T): CA 58.400 58.400 59.717 -1.317 RESID 66 (T): CB 72.900 72.900 71.963 0.937 RESID 66 (T): H 8.750 8.750 8.409 0.341 RESID 67 (A): N 119.100 119.100 122.649 -3.549 RESID 67 (A): C 176.500 176.500 175.397 1.103 RESID 67 (A): CA 51.400 51.400 51.260 0.140 RESID 67 (A): CB 22.100 22.100 22.836 -0.736 RESID 67 (A): H 9.240 9.240 8.612 0.628 RESID 68 (G): N 104.300 104.300 107.258 -2.958 RESID 68 (G): CA 45.600 45.600 43.883 1.716 RESID 68 (G): H 8.830 8.830 8.079 0.751 RESID 69 (P): CA 61.000 61.000 62.363 -1.363 RESID 69 (P): CB 32.600 32.600 33.474 -0.874 RESID 70 (A): N 120.000 120.000 120.670 -0.670 RESID 70 (A): C 175.200 175.200 175.378 -0.178 RESID 70 (A): CA 49.300 49.300 51.085 -1.785 RESID 70 (A): CB 20.800 20.800 22.844 -2.044 RESID 70 (A): H 7.760 7.760 8.083 -0.323 RESID 71 (Y): N 125.400 125.400 122.007 3.393 RESID 71 (Y): C 173.900 173.900 174.221 -0.321 RESID 71 (Y): CA 55.700 55.700 57.634 -1.934 RESID 71 (Y): CB 41.500 41.500 42.375 -0.875 RESID 71 (Y): H 9.640 9.640 8.944 0.696 RESID 72 (R): N 131.000 131.000 128.352 2.648 RESID 72 (R): C 173.900 173.900 174.362 -0.462 RESID 72 (R): CA 55.700 55.700 54.650 1.050 RESID 72 (R): CB 29.300 29.300 32.372 -3.072 RESID 72 (R): H 8.780 8.780 8.224 0.556 RESID 73 (I): N 129.200 129.200 126.285 2.915 RESID 73 (I): C 176.200 176.200 173.813 2.387 RESID 73 (I): CA 62.500 62.500 59.444 3.056 RESID 73 (I): H 8.380 8.380 8.174 0.206 RESID 74 (N): N 114.600 114.600 126.662 -12.062 RESID 74 (N): C 174.600 174.600 174.984 -0.384 RESID 74 (N): CA 51.600 51.600 53.527 -1.927 RESID 74 (N): CB 36.700 36.700 38.729 -2.029 RESID 74 (N): H 7.870 7.870 8.639 -0.768 RESID 75 (D): N 113.700 113.700 119.496 -5.796 RESID 75 (D): C 175.500 175.500 175.016 0.484 RESID 75 (D): CA 56.400 56.400 55.458 0.942 RESID 75 (D): CB 39.500 39.500 39.769 -0.269 RESID 75 (D): H 8.270 8.270 8.874 -0.604 RESID 76 (W): N 113.500 113.500 119.982 -6.482 RESID 76 (W): C 176.100 176.100 173.627 2.473 RESID 76 (W): CA 55.500 55.500 58.186 -2.686 RESID 76 (W): H 7.960 7.960 8.252 -0.292 RESID 77 (A): N 124.400 124.400 119.066 5.334 RESID 77 (A): C 175.300 175.300 174.580 0.720 RESID 77 (A): CA 51.600 51.600 51.746 -0.146 RESID 77 (A): CB 21.200 21.200 19.859 1.341 RESID 77 (A): H 7.670 7.670 7.929 -0.259 RESID 78 (S): N 113.500 113.500 114.014 -0.514 RESID 78 (S): C 176.100 176.100 173.613 2.487 RESID 78 (S): CA 57.000 57.000 56.896 0.104 RESID 78 (S): CB 64.900 64.900 65.903 -1.003 RESID 78 (S): H 8.010 8.010 8.149 -0.139 RESID 79 (I): N 120.000 120.000 117.945 2.055 RESID 79 (I): C 172.300 172.300 173.919 -1.619 RESID 79 (I): CA 58.000 58.000 59.290 -1.290 RESID 79 (I): CB 41.900 41.900 42.024 -0.124 RESID 79 (I): H 8.950 8.950 8.567 0.383 RESID 80 (Y): N 119.800 119.800 120.032 -0.232 RESID 80 (Y): C 172.900 172.900 173.708 -0.808 RESID 80 (Y): CA 55.500 55.500 56.033 -0.533 RESID 80 (Y): CB 40.900 40.900 41.255 -0.355 RESID 80 (Y): H 8.220 8.220 8.447 -0.227 RESID 81 (G): N 105.500 105.500 107.206 -1.706 RESID 81 (G): C 170.700 170.700 172.321 -1.621 RESID 81 (G): CA 43.800 43.800 44.507 -0.707 RESID 81 (G): H 7.970 7.970 8.241 -0.271 RESID 82 (V): N 110.800 110.800 118.130 -7.330 RESID 82 (V): C 174.200 174.200 174.034 0.166 RESID 82 (V): CA 57.900 57.900 59.889 -1.990 RESID 82 (V): CB 35.100 35.100 35.658 -0.558 RESID 82 (V): H 8.430 8.430 8.821 -0.391 RESID 83 (V): N 112.800 112.800 119.608 -6.808 RESID 83 (V): C 174.500 174.500 175.304 -0.804 RESID 83 (V): CA 58.700 58.700 60.456 -1.756 RESID 83 (V): H 8.820 8.820 8.350 0.470 RESID 84 (G): N 108.200 108.200 109.968 -1.768 RESID 84 (G): C 171.200 171.200 171.792 -0.592 RESID 84 (G): CA 46.400 46.400 45.431 0.969 RESID 84 (G): H 8.450 8.450 8.635 -0.185 RESID 85 (V): N 121.700 121.700 114.300 7.400 RESID 85 (V): C 172.400 172.400 173.960 -1.560 RESID 85 (V): CA 59.100 59.100 58.266 0.834 RESID 85 (V): CB 35.600 35.600 34.999 0.601 RESID 85 (V): H 8.730 8.730 8.298 0.432 RESID 86 (G): N 113.200 113.200 109.392 3.808 RESID 86 (G): C 171.900 171.900 171.926 -0.026 RESID 86 (G): CA 43.000 43.000 43.770 -0.770 RESID 86 (G): H 8.850 8.850 8.051 0.799 RESID 87 (Y): N 122.800 122.800 121.504 1.296 RESID 87 (Y): C 173.600 173.600 175.197 -1.597 RESID 87 (Y): CA 55.400 55.400 55.854 -0.454 RESID 87 (Y): CB 42.300 42.300 41.418 0.882 RESID 87 (Y): H 9.040 9.040 8.581 0.459 RESID 88 (G): N 111.800 111.800 109.490 2.310 RESID 88 (G): C 174.100 174.100 171.941 2.159 RESID 88 (G): CA 44.100 44.100 43.957 0.143 RESID 88 (G): H 7.890 7.890 8.681 -0.791 RESID 89 (K): N 106.400 106.400 121.436 -15.036 RESID 89 (K): CA 54.300 54.300 55.314 -1.014 RESID 89 (K): H 8.610 8.610 8.512 0.098 RESID 90 (F): CA 54.900 54.900 55.349 -0.449 RESID 91 (Q): N 121.600 121.600 121.648 -0.048 RESID 91 (Q): C 175.900 175.900 175.418 0.482 RESID 91 (Q): CA 55.000 55.000 55.135 -0.135 RESID 91 (Q): CB 29.500 29.500 30.387 -0.887 RESID 91 (Q): H 8.270 8.270 8.705 -0.435 RESID 92 (T): N 116.500 116.500 117.322 -0.822 RESID 92 (T): C 174.400 174.400 173.991 0.409 RESID 92 (T): CA 60.600 60.600 60.764 -0.164 RESID 92 (T): CB 69.100 69.100 71.018 -1.918 RESID 92 (T): H 8.400 8.400 8.431 -0.031 RESID 93 (T): N 115.600 115.600 119.021 -3.421 RESID 93 (T): C 174.400 174.400 173.641 0.759 RESID 93 (T): CA 61.300 61.300 62.079 -0.779 RESID 93 (T): CB 68.700 68.700 69.305 -0.605 RESID 93 (T): H 8.040 8.040 8.399 -0.359 RESID 94 (E): N 122.800 122.800 123.378 -0.578 RESID 94 (E): C 175.500 175.500 174.930 0.570 RESID 94 (E): CA 56.500 56.500 55.994 0.506 RESID 94 (E): CB 29.100 29.100 31.801 -2.701 RESID 94 (E): H 8.290 8.290 8.389 -0.099 RESID 95 (Y): N 119.700 119.700 120.478 -0.778 RESID 95 (Y): CA 55.100 55.100 55.211 -0.111 RESID 95 (Y): CB 37.600 37.600 37.701 -0.101 RESID 95 (Y): H 7.850 7.850 7.806 0.044 RESID 96 (P): CA 63.400 63.400 62.736 0.665 RESID 96 (P): CB 30.900 30.900 32.816 -1.916 RESID 97 (T): N 112.000 112.000 118.187 -6.187 RESID 97 (T): C 174.100 174.100 173.320 0.780 RESID 97 (T): CA 61.600 61.600 61.944 -0.344 RESID 97 (T): CB 68.800 68.800 69.986 -1.186 RESID 97 (T): H 7.880 7.880 7.942 -0.062 RESID 98 (Y): N 121.600 121.600 123.508 -1.908 RESID 98 (Y): C 175.000 175.000 174.638 0.362 RESID 98 (Y): CA 57.200 57.200 58.044 -0.844 RESID 98 (Y): CB 37.800 37.800 40.825 -3.025 RESID 98 (Y): H 7.940 7.940 8.426 -0.486 RESID 99 (K): N 122.800 122.800 124.161 -1.361 RESID 99 (K): C 175.800 175.800 176.211 -0.411 RESID 99 (K): CA 55.600 55.600 56.059 -0.459 RESID 99 (K): CB 32.100 32.100 32.760 -0.660 RESID 99 (K): H 7.990 7.990 8.681 -0.691 RESID 101 (D): N 122.400 122.400 116.124 6.276 RESID 101 (D): C 175.900 175.900 175.773 0.127 RESID 101 (D): CA 53.700 53.700 53.870 -0.170 RESID 101 (D): CB 40.700 40.700 42.688 -1.988 RESID 101 (D): H 8.360 8.360 7.863 0.497 RESID 102 (T): N 115.300 115.300 112.668 2.632 RESID 102 (T): C 173.600 173.600 174.394 -0.794 RESID 102 (T): CA 61.300 61.300 61.727 -0.428 RESID 102 (T): CB 69.200 69.200 70.757 -1.557 RESID 102 (T): H 8.270 8.270 8.646 -0.376 RESID 104 (D): N 121.400 121.400 121.029 0.371 RESID 104 (D): C 172.900 172.900 174.713 -1.813 RESID 104 (D): CA 53.400 53.400 53.541 -0.141 RESID 104 (D): CB 43.000 43.000 42.875 0.125 RESID 104 (D): H 8.140 8.140 7.928 0.212 RESID 105 (Y): N 116.000 116.000 122.740 -6.740 RESID 105 (Y): C 176.100 176.100 175.770 0.330 RESID 105 (Y): CA 55.800 55.800 56.138 -0.338 RESID 105 (Y): CB 41.200 41.200 41.443 -0.243 RESID 105 (Y): H 8.360 8.360 8.502 -0.142 RESID 106 (G): N 107.800 107.800 108.524 -0.724 RESID 106 (G): C 172.100 172.100 171.714 0.386 RESID 106 (G): CA 44.200 44.200 43.977 0.223 RESID 106 (G): H 9.030 9.030 8.177 0.853 RESID 107 (F): N 120.500 120.500 119.106 1.394 RESID 107 (F): C 175.300 175.300 174.902 0.398 RESID 107 (F): CA 57.300 57.300 56.379 0.921 RESID 107 (F): CB 40.000 40.000 42.567 -2.567 RESID 107 (F): H 8.720 8.720 8.088 0.632 RESID 108 (S): N 121.500 121.500 116.033 5.467 RESID 108 (S): C 171.500 171.500 172.756 -1.256 RESID 108 (S): CA 55.900 55.900 57.202 -1.302 RESID 108 (S): CB 65.500 65.500 66.365 -0.865 RESID 108 (S): H 7.880 7.880 8.723 -0.843 RESID 109 (Y): N 117.900 117.900 118.566 -0.666 RESID 109 (Y): C 173.100 173.100 173.556 -0.456 RESID 109 (Y): CA 55.100 55.100 56.065 -0.965 RESID 109 (Y): CB 39.500 39.500 41.582 -2.082 RESID 109 (Y): H 8.510 8.510 8.555 -0.045 RESID 110 (G): N 105.900 105.900 106.043 -0.143 RESID 110 (G): C 171.400 171.400 171.436 -0.036 RESID 110 (G): CA 45.800 45.800 45.850 -0.050 RESID 110 (G): H 8.810 8.810 8.409 0.401 RESID 111 (A): N 118.900 118.900 120.368 -1.468 RESID 111 (A): C 174.400 174.400 174.787 -0.387 RESID 111 (A): CA 50.700 50.700 50.366 0.334 RESID 111 (A): CB 21.800 21.800 22.701 -0.901 RESID 111 (A): H 8.140 8.140 7.789 0.351 RESID 112 (G): N 105.500 105.500 105.600 -0.100 RESID 112 (G): C 169.600 169.600 171.662 -2.062 RESID 112 (G): CA 44.900 44.900 44.254 0.646 RESID 112 (G): H 7.640 7.640 7.783 -0.143 RESID 113 (L): N 115.900 115.900 120.005 -4.105 RESID 113 (L): C 174.800 174.800 174.875 -0.075 RESID 113 (L): CA 52.300 52.300 53.465 -1.165 RESID 113 (L): CB 46.200 46.200 46.095 0.105 RESID 113 (L): H 8.830 8.830 8.773 0.057 RESID 114 (Q): N 115.500 115.500 121.133 -5.633 RESID 114 (Q): C 176.500 176.500 174.638 1.862 RESID 114 (Q): CA 53.400 53.400 53.888 -0.488 RESID 114 (Q): CB 32.900 32.900 32.432 0.468 RESID 114 (Q): H 7.780 7.780 8.225 -0.445 RESID 115 (F): N 126.100 126.100 124.497 1.603 RESID 115 (F): C 175.300 175.300 174.570 0.730 RESID 115 (F): CA 54.800 54.800 56.646 -1.846 RESID 115 (F): CB 42.800 42.800 42.347 0.452 RESID 115 (F): H 9.630 9.630 8.729 0.901 RESID 116 (N): N 119.800 119.800 121.214 -1.414 RESID 116 (N): CA 50.900 50.900 50.315 0.585 RESID 116 (N): CB 40.400 40.400 38.583 1.817 RESID 116 (N): H 9.430 9.430 8.735 0.695 RESID 117 (P): CA 63.700 63.700 62.397 1.303 RESID 118 (M): N 110.600 110.600 116.301 -5.701 RESID 118 (M): C 170.200 170.200 176.499 -6.299 RESID 118 (M): CA 53.800 53.800 55.801 -2.001 RESID 118 (M): CB 35.600 35.600 31.691 3.909 RESID 118 (M): H 7.240 7.240 8.301 -1.061 RESID 119 (E): N 120.000 120.000 118.886 1.114 RESID 119 (E): C 176.500 176.500 176.176 0.324 RESID 119 (E): CA 58.900 58.900 56.639 2.261 RESID 119 (E): CB 28.200 28.200 29.989 -1.789 RESID 119 (E): H 8.950 8.950 8.066 0.884 RESID 120 (N): N 112.000 112.000 118.151 -6.151 RESID 120 (N): C 174.500 174.500 174.635 -0.135 RESID 120 (N): CA 53.000 53.000 53.626 -0.625 RESID 120 (N): CB 38.300 38.300 38.479 -0.179 RESID 120 (N): H 8.300 8.300 8.670 -0.370 RESID 121 (V): N 118.000 118.000 113.643 4.357 RESID 121 (V): C 174.400 174.400 174.320 0.080 RESID 121 (V): CA 60.300 60.300 58.742 1.558 RESID 121 (V): CB 34.900 34.900 34.345 0.555 RESID 121 (V): H 7.540 7.540 7.270 0.270 RESID 122 (A): N 126.100 126.100 123.804 2.296 RESID 122 (A): C 174.900 174.900 175.970 -1.070 RESID 122 (A): CA 49.300 49.300 49.798 -0.498 RESID 122 (A): CB 22.800 22.800 22.191 0.609 RESID 122 (A): H 8.130 8.130 7.986 0.144 RESID 123 (L): N 119.800 119.800 121.770 -1.970 RESID 123 (L): C 174.300 174.300 176.024 -1.724 RESID 123 (L): CA 53.200 53.200 53.548 -0.348 RESID 123 (L): CB 43.900 43.900 44.611 -0.711 RESID 123 (L): H 8.890 8.890 8.339 0.551 RESID 124 (D): N 126.600 126.600 121.847 4.753 RESID 124 (D): C 171.900 171.900 175.017 -3.117 RESID 124 (D): CA 53.500 53.500 53.024 0.476 RESID 124 (D): CB 47.000 47.000 44.020 2.980 RESID 124 (D): H 8.480 8.480 8.599 -0.119 RESID 125 (F): N 123.000 123.000 126.559 -3.559 RESID 125 (F): C 173.800 173.800 173.525 0.275 RESID 125 (F): CA 55.300 55.300 56.607 -1.307 RESID 125 (F): CB 42.300 42.300 43.154 -0.854 RESID 125 (F): H 8.590 8.590 8.643 -0.053 RESID 126 (S): N 118.700 118.700 122.807 -4.107 RESID 126 (S): C 171.300 171.300 171.884 -0.584 RESID 126 (S): CA 57.800 57.800 57.162 0.638 RESID 126 (S): CB 66.600 66.600 66.013 0.587 RESID 126 (S): H 9.280 9.280 8.287 0.993 RESID 127 (Y): N 117.900 117.900 126.622 -8.722 RESID 127 (Y): C 174.100 174.100 173.168 0.932 RESID 127 (Y): CA 54.800 54.800 56.950 -2.150 RESID 127 (Y): CB 42.200 42.200 41.325 0.875 RESID 127 (Y): H 8.390 8.390 8.396 -0.006 RESID 128 (E): N 129.900 129.900 128.559 1.341 RESID 128 (E): C 172.200 172.200 174.044 -1.844 RESID 128 (E): CA 53.700 53.700 54.029 -0.329 RESID 128 (E): CB 33.400 33.400 33.810 -0.410 RESID 128 (E): H 8.430 8.430 7.817 0.613 RESID 129 (Q): N 127.300 127.300 124.700 2.600 RESID 129 (Q): C 173.600 173.600 174.445 -0.845 RESID 129 (Q): CA 53.000 53.000 53.891 -0.891 RESID 129 (Q): CB 31.000 31.000 33.075 -2.075 RESID 129 (Q): H 9.160 9.160 8.045 1.115 RESID 130 (S): N 118.300 118.300 115.407 2.893 RESID 130 (S): C 173.700 173.700 172.638 1.062 RESID 130 (S): CA 56.100 56.100 56.746 -0.646 RESID 130 (S): CB 65.800 65.800 66.669 -0.869 RESID 130 (S): H 8.410 8.410 8.659 -0.249 RESID 131 (R): N 126.500 126.500 124.301 2.199 RESID 131 (R): C 174.600 174.600 174.142 0.458 RESID 131 (R): CA 54.900 54.900 55.066 -0.166 RESID 131 (R): CB 30.600 30.600 33.595 -2.995 RESID 131 (R): H 7.610 7.610 8.478 -0.868 RESID 132 (I): N 129.200 129.200 127.686 1.514 RESID 132 (I): C 175.200 175.200 175.195 0.005 RESID 132 (I): CA 58.600 58.600 59.932 -1.332 RESID 132 (I): CB 38.300 38.300 39.232 -0.932 RESID 132 (I): H 8.680 8.680 8.347 0.333 RESID 133 (R): N 126.800 126.800 127.866 -1.066 RESID 133 (R): CA 57.700 57.700 57.480 0.220 RESID 133 (R): CB 27.200 27.200 28.743 -1.543 RESID 133 (R): H 9.310 9.310 9.042 0.268 RESID 135 (V): N 124.000 124.000 122.806 1.194 RESID 135 (V): C 174.500 174.500 174.623 -0.123 RESID 135 (V): CA 61.400 61.400 62.044 -0.644 RESID 135 (V): CB 32.200 32.200 33.135 -0.935 RESID 135 (V): H 8.130 8.130 7.289 0.841 RESID 136 (D): N 127.200 127.200 128.024 -0.824 RESID 136 (D): C 175.000 175.000 175.045 -0.045 RESID 136 (D): CA 53.700 53.700 53.170 0.530 RESID 136 (D): CB 40.800 40.800 42.774 -1.974 RESID 136 (D): H 8.070 8.070 8.072 -0.002 RESID 137 (V): N 124.400 124.400 123.108 1.292 RESID 137 (V): C 174.800 174.800 174.712 0.088 RESID 137 (V): CA 60.200 60.200 60.203 -0.003 RESID 137 (V): CB 32.400 32.400 34.620 -2.220 RESID 137 (V): H 8.680 8.680 8.324 0.356 RESID 138 (G): N 117.600 117.600 113.839 3.761 RESID 138 (G): C 172.700 172.700 171.738 0.962 RESID 138 (G): CA 44.300 44.300 43.622 0.678 RESID 138 (G): H 8.270 8.270 8.408 -0.138 RESID 139 (T): N 123.800 123.800 118.925 4.875 RESID 139 (T): C 172.000 172.000 172.512 -0.512 RESID 139 (T): CA 60.600 60.600 59.715 0.885 RESID 139 (T): CB 69.600 69.600 71.008 -1.408 RESID 139 (T): H 8.680 8.680 7.930 0.750 RESID 140 (W): N 126.300 126.300 126.381 -0.081 RESID 140 (W): C 175.300 175.300 174.928 0.372 RESID 140 (W): CA 55.700 55.700 55.883 -0.183 RESID 140 (W): CB 32.200 32.200 31.692 0.508 RESID 140 (W): H 8.370 8.370 7.764 0.606 RESID 141 (I): N 122.700 122.700 121.500 1.200 RESID 141 (I): C 174.700 174.700 174.014 0.686 RESID 141 (I): CA 60.000 60.000 59.913 0.087 RESID 141 (I): CB 40.300 40.300 40.320 -0.020 RESID 141 (I): H 8.870 8.870 8.307 0.563 RESID 142 (A): N 127.300 127.300 128.841 -1.541 RESID 142 (A): C 175.600 175.600 175.701 -0.101 RESID 142 (A): CA 50.300 50.300 50.075 0.225 RESID 142 (A): CB 21.700 21.700 22.971 -1.271 RESID 142 (A): H 8.160 8.160 7.921 0.239 RESID 143 (G): N 108.500 108.500 109.158 -0.658 RESID 143 (G): C 172.000 172.000 171.560 0.440 RESID 143 (G): CA 44.900 44.900 44.986 -0.086 RESID 143 (G): H 9.470 9.470 8.308 1.162 RESID 144 (V): N 113.500 113.500 118.795 -5.295 RESID 144 (V): C 173.700 173.700 173.507 0.193 RESID 144 (V): CA 57.900 57.900 58.701 -0.801 RESID 144 (V): CB 35.300 35.300 35.446 -0.146 RESID 144 (V): H 8.630 8.630 8.542 0.088 RESID 145 (G): N 107.400 107.400 111.688 -4.288 RESID 145 (G): C 171.300 171.300 171.630 -0.330 RESID 145 (G): CA 46.000 46.000 44.130 1.870 RESID 145 (G): H 8.400 8.400 8.142 0.258 RESID 146 (Y): N 119.200 119.200 118.593 0.607 RESID 146 (Y): C 172.400 172.400 175.138 -2.738 RESID 146 (Y): CA 55.000 55.000 56.718 -1.718 RESID 146 (Y): CB 42.900 42.900 42.768 0.132 RESID 146 (Y): H 8.040 8.040 8.565 -0.525 RESID 147 (R): N 125.800 125.800 124.458 1.342 RESID 147 (R): C 174.200 174.200 174.965 -0.765 RESID 147 (R): CA 53.100 53.100 55.254 -2.154 RESID 147 (R): CB 32.400 32.400 32.685 -0.285 RESID 147 (R): H 7.720 7.720 8.707 -0.987 N HA C CA CB H RESID 3 (S): 1.119 ----- 2.363 -0.298 -0.262 0.234 RESID 4 (T): -0.941 ----- 0.977 0.212 -0.899 0.402 RESID 5 (V): 2.236 ----- -0.585 -1.715 -0.374 0.157 RESID 6 (T): -7.015 ----- -0.801 -2.667 -1.752 0.693 RESID 7 (G): -4.134 ----- 0.359 0.018 ----- 0.187 RESID 8 (G): -1.797 ----- 0.914 0.383 ----- 0.620 RESID 9 (Y): 3.722 ----- -0.515 1.973 -0.726 0.040 RESID 10 (A): 3.209 ----- -1.187 -2.343 -0.572 -1.462 RESID 11 (Q): -1.477 ----- 0.155 -0.557 -0.245 -0.201 RESID 12 (S): 5.503 ----- -0.798 -0.305 -2.017 0.380 RESID 13 (D): -0.484 ----- -0.053 -0.719 -1.903 0.531 RESID 14 (A): 1.864 ----- -0.355 -0.648 -0.252 0.480 RESID 15 (Q): -2.751 ----- -0.059 0.870 -1.413 -0.171 RESID 16 (G): 0.952 ----- 1.155 -0.132 ----- -0.234 RESID 17 (Q): -0.030 ----- 1.246 0.520 -2.287 0.217 RESID 18 (M): -4.710 ----- 0.295 0.572 0.164 -0.101 RESID 19 (N): -2.890 ----- 1.696 -1.001 -1.717 -0.210 RESID 20 (K): 0.102 ----- 1.309 0.447 -4.620 0.131 RESID 21 (M): 0.918 ----- 0.188 0.365 -3.401 0.065 RESID 22 (G): 3.584 ----- 2.942 -0.759 ----- 0.137 RESID 23 (G): 1.214 ----- 0.906 1.595 ----- 0.149 RESID 24 (F): 5.150 ----- -4.595 -1.573 -0.754 0.896 RESID 25 (N): 0.455 ----- -1.667 -1.537 0.362 -0.440 RESID 26 (L): 4.857 ----- -0.709 -0.688 1.062 1.149 RESID 27 (K): -3.229 ----- -0.605 0.598 0.456 0.660 RESID 28 (Y): -0.354 ----- -2.621 -0.643 -0.482 0.003 RESID 29 (R): 7.817 ----- -1.825 -1.667 -0.776 0.473 RESID 30 (Y): 3.082 ----- -0.026 -0.367 0.652 0.744 RESID 31 (E): 6.614 ----- -0.524 -0.251 -1.975 -0.733 RESID 32 (E): -2.512 ----- 0.915 -1.609 -1.014 0.243 RESID 33 (D): -4.795 ----- 0.183 -0.995 -1.305 -0.199 RESID 34 (N): -1.377 ----- -0.486 -0.640 -2.215 0.280 RESID 35 (S): -3.308 ----- ----- -2.999 0.225 -0.747 RESID 36 (P): ----- ----- ----- 0.076 -1.060 ----- RESID 37 (L): -0.641 ----- -0.215 -0.540 -2.232 -0.246 RESID 38 (G): 2.918 ----- -0.251 -0.324 ----- 0.630 RESID 39 (V): -9.875 ----- -3.077 -2.433 0.706 -0.216 RESID 40 (I): -1.340 ----- -3.385 -1.287 2.450 0.687 RESID 41 (G): -2.132 ----- -0.353 -1.190 ----- 0.400 RESID 42 (S): -3.856 ----- -0.917 -0.258 -3.426 0.929 RESID 43 (F): 0.791 ----- -1.622 -0.593 0.221 0.748 RESID 44 (T): 1.010 ----- -1.532 -1.022 -1.129 0.440 RESID 45 (Y): -3.366 ----- 0.403 -0.943 -0.977 -0.869 RESID 46 (T): -6.638 ----- -0.458 -2.139 -0.005 0.873 RESID 47 (E): -11.850 ----- ----- 0.191 -1.772 -0.501 RESID 48 (K): ----- ----- ----- 0.033 ----- ----- RESID 49 (S): 2.765 ----- 0.123 0.082 -0.876 0.589 RESID 50 (R): 1.210 ----- 0.281 -0.046 -0.748 0.060 RESID 51 (T): -3.262 ----- 1.076 0.057 -0.848 -0.215 RESID 52 (A): -1.537 ----- 1.530 0.149 -0.331 -0.241 RESID 53 (S): -2.375 ----- -0.777 -0.183 -0.621 -0.551 RESID 54 (S): -1.244 ----- -0.943 -1.342 -0.897 -0.456 RESID 55 (G): 0.793 ----- -0.051 0.058 ----- -0.386 RESID 56 (D): -0.423 ----- 0.228 1.116 -1.517 0.175 RESID 57 (Y): 3.268 ----- 0.113 -0.864 -2.147 -0.228 RESID 58 (N): -1.021 ----- -0.113 -0.620 -1.550 -0.530 RESID 59 (K): -5.008 ----- -3.080 -0.583 -0.421 -0.638 RESID 60 (N): -0.981 ----- 1.389 -0.301 -1.662 -0.520 RESID 61 (Q): -3.879 ----- -0.549 0.111 1.547 0.221 RESID 62 (Y): 6.208 ----- -1.112 0.719 -1.199 0.681 RESID 63 (Y): 4.685 ----- -1.597 -1.129 -0.445 -0.260 RESID 64 (G): -2.819 ----- 1.929 0.324 ----- 0.039 RESID 65 (I): 2.980 ----- -0.901 1.151 -0.102 0.403 RESID 66 (T): -1.594 ----- -0.752 -1.317 0.937 0.341 RESID 67 (A): -3.549 ----- 1.103 0.140 -0.736 0.628 RESID 68 (G): -2.958 ----- ----- 1.716 ----- 0.751 RESID 69 (P): ----- ----- ----- -1.363 -0.874 ----- RESID 70 (A): -0.670 ----- -0.178 -1.785 -2.044 -0.323 RESID 71 (Y): 3.393 ----- -0.321 -1.934 -0.875 0.696 RESID 72 (R): 2.648 ----- -0.462 1.050 -3.072 0.556 RESID 73 (I): 2.915 ----- 2.387 3.056 ----- 0.206 RESID 74 (N): -12.062 ----- -0.384 -1.927 -2.029 -0.768 RESID 75 (D): -5.796 ----- 0.484 0.942 -0.269 -0.604 RESID 76 (W): -6.482 ----- 2.473 -2.686 ----- -0.292 RESID 77 (A): 5.334 ----- 0.720 -0.146 1.341 -0.259 RESID 78 (S): -0.514 ----- 2.487 0.104 -1.003 -0.139 RESID 79 (I): 2.055 ----- -1.619 -1.290 -0.124 0.383 RESID 80 (Y): -0.232 ----- -0.808 -0.533 -0.355 -0.227 RESID 81 (G): -1.706 ----- -1.621 -0.707 ----- -0.271 RESID 82 (V): -7.330 ----- 0.166 -1.990 -0.558 -0.391 RESID 83 (V): -6.808 ----- -0.804 -1.756 ----- 0.470 RESID 84 (G): -1.768 ----- -0.592 0.969 ----- -0.185 RESID 85 (V): 7.400 ----- -1.560 0.834 0.601 0.432 RESID 86 (G): 3.808 ----- -0.026 -0.770 ----- 0.799 RESID 87 (Y): 1.296 ----- -1.597 -0.454 0.882 0.459 RESID 88 (G): 2.310 ----- 2.159 0.143 ----- -0.791 RESID 89 (K): -15.036 ----- ----- -1.014 ----- 0.098 RESID 90 (F): ----- ----- ----- -0.449 ----- ----- RESID 91 (Q): -0.048 ----- 0.482 -0.135 -0.887 -0.435 RESID 92 (T): -0.822 ----- 0.409 -0.164 -1.918 -0.031 RESID 93 (T): -3.421 ----- 0.759 -0.779 -0.605 -0.359 RESID 94 (E): -0.578 ----- 0.570 0.506 -2.701 -0.099 RESID 95 (Y): -0.778 ----- ----- -0.111 -0.101 0.044 RESID 96 (P): ----- ----- ----- 0.665 -1.916 ----- RESID 97 (T): -6.187 ----- 0.780 -0.344 -1.186 -0.062 RESID 98 (Y): -1.908 ----- 0.362 -0.844 -3.025 -0.486 RESID 99 (K): -1.361 ----- -0.411 -0.459 -0.660 -0.691 RESID 101 (D): 6.276 ----- 0.127 -0.170 -1.988 0.497 RESID 102 (T): 2.632 ----- -0.794 -0.428 -1.557 -0.376 RESID 104 (D): 0.371 ----- -1.813 -0.141 0.125 0.212 RESID 105 (Y): -6.740 ----- 0.330 -0.338 -0.243 -0.142 RESID 106 (G): -0.724 ----- 0.386 0.223 ----- 0.853 RESID 107 (F): 1.394 ----- 0.398 0.921 -2.567 0.632 RESID 108 (S): 5.467 ----- -1.256 -1.302 -0.865 -0.843 RESID 109 (Y): -0.666 ----- -0.456 -0.965 -2.082 -0.045 RESID 110 (G): -0.143 ----- -0.036 -0.050 ----- 0.401 RESID 111 (A): -1.468 ----- -0.387 0.334 -0.901 0.351 RESID 112 (G): -0.100 ----- -2.062 0.646 ----- -0.143 RESID 113 (L): -4.105 ----- -0.075 -1.165 0.105 0.057 RESID 114 (Q): -5.633 ----- 1.862 -0.488 0.468 -0.445 RESID 115 (F): 1.603 ----- 0.730 -1.846 0.452 0.901 RESID 116 (N): -1.414 ----- ----- 0.585 1.817 0.695 RESID 117 (P): ----- ----- ----- 1.303 ----- ----- RESID 118 (M): -5.701 ----- -6.299 -2.001 3.909 -1.061 RESID 119 (E): 1.114 ----- 0.324 2.261 -1.789 0.884 RESID 120 (N): -6.151 ----- -0.135 -0.625 -0.179 -0.370 RESID 121 (V): 4.357 ----- 0.080 1.558 0.555 0.270 RESID 122 (A): 2.296 ----- -1.070 -0.498 0.609 0.144 RESID 123 (L): -1.970 ----- -1.724 -0.348 -0.711 0.551 RESID 124 (D): 4.753 ----- -3.117 0.476 2.980 -0.119 RESID 125 (F): -3.559 ----- 0.275 -1.307 -0.854 -0.053 RESID 126 (S): -4.107 ----- -0.584 0.638 0.587 0.993 RESID 127 (Y): -8.722 ----- 0.932 -2.150 0.875 -0.006 RESID 128 (E): 1.341 ----- -1.844 -0.329 -0.410 0.613 RESID 129 (Q): 2.600 ----- -0.845 -0.891 -2.075 1.115 RESID 130 (S): 2.893 ----- 1.062 -0.646 -0.869 -0.249 RESID 131 (R): 2.199 ----- 0.458 -0.166 -2.995 -0.868 RESID 132 (I): 1.514 ----- 0.005 -1.332 -0.932 0.333 RESID 133 (R): -1.066 ----- ----- 0.220 -1.543 0.268 RESID 135 (V): 1.194 ----- -0.123 -0.644 -0.935 0.841 RESID 136 (D): -0.824 ----- -0.045 0.530 -1.974 -0.002 RESID 137 (V): 1.292 ----- 0.088 -0.003 -2.220 0.356 RESID 138 (G): 3.761 ----- 0.962 0.678 ----- -0.138 RESID 139 (T): 4.875 ----- -0.512 0.885 -1.408 0.750 RESID 140 (W): -0.081 ----- 0.372 -0.183 0.508 0.606 RESID 141 (I): 1.200 ----- 0.686 0.087 -0.020 0.563 RESID 142 (A): -1.541 ----- -0.101 0.225 -1.271 0.239 RESID 143 (G): -0.658 ----- 0.440 -0.086 ----- 1.162 RESID 144 (V): -5.295 ----- 0.193 -0.801 -0.146 0.088 RESID 145 (G): -4.288 ----- -0.330 1.870 ----- 0.258 RESID 146 (Y): 0.607 ----- -2.738 -1.718 0.132 -0.525 RESID 147 (R): 1.342 ----- -0.765 -2.154 -0.285 -0.987 DATA CS_STAT_INFO N RMS: 4.016 ppm Count: 137 Average Difference: 0.653 +/- 3.977 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.364 ppm Count: 130 Average Difference: 0.220 +/- 1.352 ppm DATA CS_STAT_INFO CA RMS: 1.106 ppm Count: 143 Average Difference: 0.364 +/- 1.048 ppm DATA CS_STAT_INFO CB RMS: 1.487 ppm Count: 116 Average Difference: 0.737 +/- 1.297 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 137 Average Difference: -0.096 +/- 0.520 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (T): N 112.900 112.900 119.359 -6.459 RESID 2 (T): C 173.400 173.400 173.393 0.007 RESID 2 (T): CA 60.600 60.600 61.733 -1.133 RESID 2 (T): CB 71.600 71.600 71.047 0.553 RESID 2 (T): H 8.280 8.280 8.184 0.096 RESID 3 (S): N 120.900 120.900 118.724 2.176 RESID 3 (S): C 175.500 175.500 172.950 2.550 RESID 3 (S): CA 56.500 56.500 56.896 -0.396 RESID 3 (S): CB 65.000 65.000 64.606 0.394 RESID 3 (S): H 8.860 8.860 8.110 0.750 RESID 4 (T): N 116.800 116.800 118.493 -1.693 RESID 4 (T): C 174.500 174.500 173.793 0.707 RESID 4 (T): CA 60.900 60.900 60.224 0.676 RESID 4 (T): CB 70.200 70.200 71.421 -1.220 RESID 4 (T): H 8.550 8.550 8.531 0.019 RESID 5 (V): N 128.800 128.800 121.952 6.848 RESID 5 (V): C 174.500 174.500 174.836 -0.336 RESID 5 (V): CA 59.300 59.300 60.001 -0.701 RESID 5 (V): CB 33.500 33.500 33.435 0.065 RESID 5 (V): H 8.590 8.590 8.521 0.069 RESID 6 (T): N 115.300 115.300 116.125 -0.825 RESID 6 (T): C 172.800 172.800 173.852 -1.052 RESID 6 (T): CA 58.300 58.300 59.691 -1.391 RESID 6 (T): CB 70.500 70.500 72.181 -1.681 RESID 6 (T): H 8.700 8.700 7.916 0.784 RESID 7 (G): N 105.800 105.800 106.716 -0.916 RESID 7 (G): C 172.300 172.300 172.071 0.229 RESID 7 (G): CA 44.100 44.100 44.770 -0.670 RESID 7 (G): H 8.610 8.610 8.181 0.429 RESID 8 (G): N 106.400 106.400 108.098 -1.698 RESID 8 (G): C 172.900 172.900 172.034 0.866 RESID 8 (G): CA 45.500 45.500 45.033 0.467 RESID 8 (G): H 9.000 9.000 8.189 0.811 RESID 9 (Y): N 121.000 121.000 117.328 3.672 RESID 9 (Y): C 172.500 172.500 173.068 -0.568 RESID 9 (Y): CA 56.800 56.800 54.926 1.874 RESID 9 (Y): CB 40.500 40.500 41.258 -0.758 RESID 9 (Y): H 8.190 8.190 7.976 0.214 RESID 10 (A): N 126.600 126.600 123.113 3.487 RESID 10 (A): C 174.200 174.200 175.676 -1.476 RESID 10 (A): CA 48.200 48.200 50.288 -2.087 RESID 10 (A): CB 22.200 22.200 22.803 -0.603 RESID 10 (A): H 6.970 6.970 8.470 -1.500 RESID 11 (Q): N 119.300 119.300 119.629 -0.329 RESID 11 (Q): C 175.300 175.300 175.227 0.073 RESID 11 (Q): CA 53.700 53.700 53.546 0.154 RESID 11 (Q): CB 32.500 32.500 33.052 -0.552 RESID 11 (Q): H 8.290 8.290 8.436 -0.146 RESID 12 (S): N 124.100 124.100 118.246 5.854 RESID 12 (S): C 172.500 172.500 173.140 -0.640 RESID 12 (S): CA 56.900 56.900 57.220 -0.320 RESID 12 (S): CB 63.600 63.600 65.798 -2.198 RESID 12 (S): H 9.220 9.220 8.791 0.429 RESID 13 (D): N 123.900 123.900 122.501 1.399 RESID 13 (D): C 174.600 174.600 174.439 0.161 RESID 13 (D): CA 52.500 52.500 52.148 0.352 RESID 13 (D): CB 41.900 41.900 43.586 -1.686 RESID 13 (D): H 9.080 9.080 8.487 0.593 RESID 14 (A): N 127.700 127.700 124.261 3.439 RESID 14 (A): C 176.000 176.000 176.295 -0.295 RESID 14 (A): CA 49.800 49.800 50.316 -0.516 RESID 14 (A): CB 19.400 19.400 19.869 -0.469 RESID 14 (A): H 8.550 8.550 7.958 0.592 RESID 15 (Q): N 122.400 122.400 125.985 -3.585 RESID 15 (Q): C 176.500 176.500 176.665 -0.165 RESID 15 (Q): CA 56.800 56.800 56.114 0.686 RESID 15 (Q): CB 27.900 27.900 29.724 -1.824 RESID 15 (Q): H 8.310 8.310 8.337 -0.027 RESID 16 (G): N 112.200 112.200 113.821 -1.621 RESID 16 (G): C 174.400 174.400 173.353 1.047 RESID 16 (G): CA 44.900 44.900 45.302 -0.402 RESID 16 (G): H 8.590 8.590 8.896 -0.306 RESID 17 (Q): N 119.300 119.300 119.211 0.089 RESID 17 (Q): C 176.100 176.100 175.073 1.027 RESID 17 (Q): CA 54.600 54.600 54.125 0.475 RESID 17 (Q): CB 28.400 28.400 30.820 -2.420 RESID 17 (Q): H 8.080 8.080 7.858 0.222 RESID 18 (M): N 119.800 119.800 124.939 -5.139 RESID 18 (M): C 175.400 175.400 175.352 0.048 RESID 18 (M): CA 55.700 55.700 55.476 0.224 RESID 18 (M): CB 31.800 31.800 31.793 0.007 RESID 18 (M): H 8.370 8.370 8.513 -0.143 RESID 19 (N): N 117.900 117.900 121.604 -3.704 RESID 19 (N): C 174.400 174.400 172.199 2.201 RESID 19 (N): CA 52.300 52.300 53.836 -1.536 RESID 19 (N): CB 39.400 39.400 41.747 -2.347 RESID 19 (N): H 7.990 7.990 8.153 -0.163 RESID 20 (K): N 120.800 120.800 124.208 -3.408 RESID 20 (K): C 176.300 176.300 174.365 1.935 RESID 20 (K): CA 55.700 55.700 55.146 0.554 RESID 20 (K): CB 31.900 31.900 35.460 -3.560 RESID 20 (K): H 8.340 8.340 8.298 0.042 RESID 21 (M): N 120.000 120.000 122.906 -2.906 RESID 21 (M): C 175.000 175.000 174.452 0.548 RESID 21 (M): CA 54.500 54.500 54.339 0.161 RESID 21 (M): CB 34.600 34.600 37.878 -3.278 RESID 21 (M): H 8.480 8.480 8.229 0.251 RESID 22 (G): N 110.900 110.900 108.004 2.896 RESID 22 (G): C 175.000 175.000 172.284 2.716 RESID 22 (G): CA 43.600 43.600 44.061 -0.461 RESID 22 (G): H 8.370 8.370 8.267 0.103 RESID 23 (G): N 110.600 110.600 109.984 0.616 RESID 23 (G): C 172.400 172.400 171.588 0.812 RESID 23 (G): CA 45.900 45.900 44.398 1.502 RESID 23 (G): H 8.200 8.200 8.141 0.059 RESID 24 (F): N 121.900 121.900 116.609 5.291 RESID 24 (F): C 169.600 169.600 174.328 -4.728 RESID 24 (F): CA 54.600 54.600 56.118 -1.518 RESID 24 (F): CB 43.000 43.000 43.730 -0.730 RESID 24 (F): H 9.310 9.310 8.338 0.972 RESID 25 (N): N 117.900 117.900 117.107 0.793 RESID 25 (N): C 172.100 172.100 173.777 -1.677 RESID 25 (N): CA 50.600 50.600 52.351 -1.751 RESID 25 (N): CB 42.100 42.100 41.863 0.237 RESID 25 (N): H 8.390 8.390 8.728 -0.338 RESID 26 (L): N 125.500 125.500 119.397 6.103 RESID 26 (L): C 175.400 175.400 175.206 0.194 RESID 26 (L): CA 53.100 53.100 53.958 -0.858 RESID 26 (L): CB 46.200 46.200 45.634 0.566 RESID 26 (L): H 9.260 9.260 8.156 1.104 RESID 27 (K): N 117.600 117.600 121.026 -3.426 RESID 27 (K): C 174.700 174.700 174.635 0.065 RESID 27 (K): CA 55.000 55.000 54.350 0.650 RESID 27 (K): CB 36.300 36.300 36.422 -0.122 RESID 27 (K): H 8.770 8.770 8.139 0.631 RESID 28 (Y): N 120.700 120.700 122.931 -2.231 RESID 28 (Y): C 172.300 172.300 175.401 -3.101 RESID 28 (Y): CA 55.700 55.700 56.483 -0.783 RESID 28 (Y): CB 41.600 41.600 42.028 -0.428 RESID 28 (Y): H 8.330 8.330 8.255 0.075 RESID 29 (R): N 129.600 129.600 121.041 8.559 RESID 29 (R): C 172.500 172.500 174.526 -2.026 RESID 29 (R): CA 52.700 52.700 54.172 -1.472 RESID 29 (R): CB 33.900 33.900 34.012 -0.112 RESID 29 (R): H 8.700 8.700 8.381 0.319 RESID 30 (Y): N 126.300 126.300 124.570 1.730 RESID 30 (Y): C 174.800 174.800 173.987 0.813 RESID 30 (Y): CA 56.500 56.500 56.934 -0.434 RESID 30 (Y): CB 42.000 42.000 42.062 -0.062 RESID 30 (Y): H 8.820 8.820 8.041 0.779 RESID 31 (E): N 128.000 128.000 124.532 3.468 RESID 31 (E): C 174.200 174.200 174.667 -0.467 RESID 31 (E): CA 54.500 54.500 53.906 0.594 RESID 31 (E): CB 31.900 31.900 33.051 -1.151 RESID 31 (E): H 8.190 8.190 7.740 0.450 RESID 32 (E): N 121.200 121.200 121.988 -0.788 RESID 32 (E): C 176.600 176.600 176.323 0.277 RESID 32 (E): CA 54.100 54.100 55.565 -1.464 RESID 32 (E): CB 29.900 29.900 30.761 -0.861 RESID 32 (E): H 8.990 8.990 8.529 0.461 RESID 33 (D): N 120.900 120.900 121.780 -0.880 RESID 33 (D): C 176.700 176.700 176.721 -0.021 RESID 33 (D): CA 55.400 55.400 56.465 -1.065 RESID 33 (D): CB 39.800 39.800 40.986 -1.186 RESID 33 (D): H 8.510 8.510 8.602 -0.092 RESID 34 (N): N 114.600 114.600 117.080 -2.480 RESID 34 (N): C 174.100 174.100 174.515 -0.415 RESID 34 (N): CA 53.100 53.100 53.538 -0.438 RESID 34 (N): CB 37.400 37.400 38.778 -1.378 RESID 34 (N): H 8.370 8.370 8.220 0.150 RESID 35 (S): N 112.400 112.400 114.905 -2.505 RESID 35 (S): CA 54.000 54.000 56.270 -2.270 RESID 35 (S): CB 64.400 64.400 64.169 0.231 RESID 35 (S): H 7.140 7.140 7.779 -0.639 RESID 36 (P): CA 62.900 62.900 63.000 -0.100 RESID 36 (P): CB 31.200 31.200 32.167 -0.967 RESID 37 (L): N 122.800 122.800 124.009 -1.209 RESID 37 (L): C 176.200 176.200 175.844 0.356 RESID 37 (L): CA 53.500 53.500 54.338 -0.838 RESID 37 (L): CB 43.100 43.100 46.085 -2.985 RESID 37 (L): H 7.840 7.840 8.120 -0.280 RESID 38 (G): N 116.500 116.500 112.739 3.761 RESID 38 (G): C 172.700 172.700 172.715 -0.015 RESID 38 (G): CA 44.300 44.300 44.630 -0.330 RESID 38 (G): H 8.970 8.970 8.178 0.792 RESID 39 (V): N 116.200 116.200 121.485 -5.285 RESID 39 (V): C 171.700 171.700 174.427 -2.727 RESID 39 (V): CA 58.700 58.700 59.726 -1.026 RESID 39 (V): CB 35.400 35.400 34.215 1.185 RESID 39 (V): H 7.880 7.880 7.572 0.308 RESID 40 (I): N 124.500 124.500 120.216 4.284 RESID 40 (I): C 171.600 171.600 175.032 -3.432 RESID 40 (I): CA 58.200 58.200 58.225 -0.025 RESID 40 (I): CB 43.700 43.700 41.086 2.614 RESID 40 (I): H 9.050 9.050 8.208 0.842 RESID 41 (G): N 111.400 111.400 111.620 -0.220 RESID 41 (G): C 171.900 171.900 171.957 -0.057 RESID 41 (G): CA 42.800 42.800 43.610 -0.810 RESID 41 (G): H 8.850 8.850 8.259 0.591 RESID 42 (S): N 116.500 116.500 119.176 -2.676 RESID 42 (S): C 171.900 171.900 172.871 -0.971 RESID 42 (S): CA 55.900 55.900 55.836 0.064 RESID 42 (S): CB 62.300 62.300 65.620 -3.320 RESID 42 (S): H 9.080 9.080 7.752 1.328 RESID 43 (F): N 128.900 128.900 125.652 3.248 RESID 43 (F): C 172.600 172.600 175.394 -2.794 RESID 43 (F): CA 55.800 55.800 56.237 -0.437 RESID 43 (F): CB 42.700 42.700 41.860 0.840 RESID 43 (F): H 9.170 9.170 8.160 1.010 RESID 44 (T): N 126.300 126.300 119.644 6.656 RESID 44 (T): C 171.100 171.100 172.682 -1.582 RESID 44 (T): CA 60.000 60.000 60.964 -0.964 RESID 44 (T): CB 69.700 69.700 71.264 -1.564 RESID 44 (T): H 8.710 8.710 8.423 0.287 RESID 45 (Y): N 125.400 125.400 128.853 -3.453 RESID 45 (Y): C 173.800 173.800 173.870 -0.070 RESID 45 (Y): CA 55.400 55.400 56.200 -0.800 RESID 45 (Y): CB 40.700 40.700 42.219 -1.519 RESID 45 (Y): H 8.080 8.080 8.689 -0.609 RESID 46 (T): N 117.200 117.200 118.535 -1.335 RESID 46 (T): C 171.600 171.600 172.717 -1.117 RESID 46 (T): CA 58.500 58.500 59.801 -1.301 RESID 46 (T): CB 71.100 71.100 71.894 -0.794 RESID 46 (T): H 8.500 8.500 8.363 0.137 RESID 47 (E): N 111.600 111.600 122.740 -11.140 RESID 47 (E): CA 54.100 54.100 54.856 -0.756 RESID 47 (E): CB 32.100 32.100 34.239 -2.139 RESID 47 (E): H 8.130 8.130 8.652 -0.522 RESID 48 (K): CA 55.900 55.900 55.876 0.024 RESID 49 (S): N 123.300 123.300 119.810 3.490 RESID 49 (S): C 174.100 174.100 174.159 -0.059 RESID 49 (S): CA 58.000 58.000 57.707 0.293 RESID 49 (S): CB 63.700 63.700 65.015 -1.315 RESID 49 (S): H 8.880 8.880 8.450 0.430 RESID 50 (R): N 123.700 123.700 123.841 -0.141 RESID 50 (R): C 176.100 176.100 174.861 1.239 RESID 50 (R): CA 55.900 55.900 55.989 -0.089 RESID 50 (R): CB 30.600 30.600 32.189 -1.589 RESID 50 (R): H 8.530 8.530 8.360 0.170 RESID 51 (T): N 115.100 115.100 119.261 -4.161 RESID 51 (T): C 174.400 174.400 173.333 1.067 RESID 51 (T): CA 61.100 61.100 62.012 -0.912 RESID 51 (T): CB 69.200 69.200 70.123 -0.923 RESID 51 (T): H 8.200 8.200 8.440 -0.240 RESID 52 (A): N 126.300 126.300 127.785 -1.485 RESID 52 (A): C 178.100 178.100 177.513 0.587 RESID 52 (A): CA 52.000 52.000 50.941 1.059 RESID 52 (A): CB 18.800 18.800 21.110 -2.310 RESID 52 (A): H 8.400 8.400 8.031 0.369 RESID 53 (S): N 115.000 115.000 114.493 0.507 RESID 53 (S): C 174.800 174.800 175.655 -0.855 RESID 53 (S): CA 58.500 58.500 60.805 -2.305 RESID 53 (S): CB 62.500 62.500 63.455 -0.954 RESID 53 (S): H 8.260 8.260 8.517 -0.257 RESID 54 (S): N 116.700 116.700 116.099 0.601 RESID 54 (S): C 175.000 175.000 175.555 -0.555 RESID 54 (S): CA 58.300 58.300 58.666 -0.366 RESID 54 (S): CB 62.700 62.700 63.309 -0.609 RESID 54 (S): H 8.020 8.020 7.858 0.162 RESID 55 (G): N 110.700 110.700 109.510 1.190 RESID 55 (G): C 173.700 173.700 173.766 -0.066 RESID 55 (G): CA 44.700 44.700 44.688 0.012 RESID 55 (G): H 8.180 8.180 7.712 0.468 RESID 56 (D): N 120.500 120.500 122.294 -1.794 RESID 56 (D): C 175.500 175.500 175.473 0.027 RESID 56 (D): CA 53.700 53.700 54.175 -0.475 RESID 56 (D): CB 40.500 40.500 41.479 -0.979 RESID 56 (D): H 7.840 7.840 7.647 0.193 RESID 57 (Y): N 120.800 120.800 122.248 -1.448 RESID 57 (Y): C 175.500 175.500 173.764 1.736 RESID 57 (Y): CA 57.100 57.100 56.326 0.774 RESID 57 (Y): CB 37.900 37.900 40.509 -2.609 RESID 57 (Y): H 8.070 8.070 7.896 0.174 RESID 58 (N): N 121.200 121.200 121.119 0.081 RESID 58 (N): C 173.900 173.900 174.606 -0.706 RESID 58 (N): CA 52.500 52.500 52.708 -0.208 RESID 58 (N): CB 39.100 39.100 40.002 -0.902 RESID 58 (N): H 8.190 8.190 8.641 -0.451 RESID 59 (K): N 120.700 120.700 124.301 -3.601 RESID 59 (K): C 171.600 171.600 175.316 -3.716 RESID 59 (K): CA 55.200 55.200 56.034 -0.834 RESID 59 (K): CB 33.800 33.800 33.626 0.174 RESID 59 (K): H 8.110 8.110 8.543 -0.433 RESID 60 (N): N 122.100 122.100 122.756 -0.656 RESID 60 (N): C 175.200 175.200 173.739 1.461 RESID 60 (N): CA 51.800 51.800 52.610 -0.810 RESID 60 (N): CB 39.800 39.800 42.075 -2.275 RESID 60 (N): H 8.270 8.270 8.805 -0.535 RESID 61 (Q): N 119.800 119.800 120.736 -0.936 RESID 61 (Q): C 173.400 173.400 173.947 -0.547 RESID 61 (Q): CA 54.400 54.400 54.397 0.003 RESID 61 (Q): CB 34.900 34.900 33.095 1.805 RESID 61 (Q): H 8.470 8.470 7.989 0.481 RESID 62 (Y): N 122.900 122.900 119.780 3.120 RESID 62 (Y): C 171.500 171.500 174.411 -2.911 RESID 62 (Y): CA 56.400 56.400 55.810 0.590 RESID 62 (Y): CB 39.800 39.800 41.932 -2.132 RESID 62 (Y): H 8.550 8.550 8.224 0.326 RESID 63 (Y): N 123.100 123.100 122.638 0.462 RESID 63 (Y): C 174.000 174.000 173.740 0.260 RESID 63 (Y): CA 54.300 54.300 55.736 -1.436 RESID 63 (Y): CB 41.400 41.400 43.105 -1.705 RESID 63 (Y): H 8.270 8.270 8.310 -0.040 RESID 64 (G): N 106.200 106.200 113.045 -6.845 RESID 64 (G): C 174.200 174.200 171.406 2.794 RESID 64 (G): CA 44.200 44.200 43.841 0.359 RESID 64 (G): H 8.580 8.580 8.177 0.403 RESID 65 (I): N 127.900 127.900 125.103 2.797 RESID 65 (I): C 174.400 174.400 173.809 0.591 RESID 65 (I): CA 59.700 59.700 58.944 0.756 RESID 65 (I): CB 39.300 39.300 41.585 -2.285 RESID 65 (I): H 8.940 8.940 8.515 0.425 RESID 66 (T): N 115.300 115.300 120.605 -5.305 RESID 66 (T): C 172.500 172.500 173.042 -0.542 RESID 66 (T): CA 58.400 58.400 59.460 -1.060 RESID 66 (T): CB 72.900 72.900 72.081 0.819 RESID 66 (T): H 8.750 8.750 8.061 0.689 RESID 67 (A): N 119.100 119.100 121.919 -2.819 RESID 67 (A): C 176.500 176.500 175.226 1.274 RESID 67 (A): CA 51.400 51.400 50.944 0.456 RESID 67 (A): CB 22.100 22.100 22.625 -0.525 RESID 67 (A): H 9.240 9.240 8.531 0.709 RESID 68 (G): N 104.300 104.300 107.275 -2.975 RESID 68 (G): CA 45.600 45.600 43.388 2.212 RESID 68 (G): H 8.830 8.830 8.038 0.792 RESID 69 (P): CA 61.000 61.000 62.235 -1.235 RESID 69 (P): CB 32.600 32.600 33.340 -0.740 RESID 70 (A): N 120.000 120.000 120.227 -0.227 RESID 70 (A): C 175.200 175.200 175.387 -0.187 RESID 70 (A): CA 49.300 49.300 51.124 -1.824 RESID 70 (A): CB 20.800 20.800 22.663 -1.863 RESID 70 (A): H 7.760 7.760 7.800 -0.040 RESID 71 (Y): N 125.400 125.400 119.730 5.670 RESID 71 (Y): C 173.900 173.900 175.219 -1.319 RESID 71 (Y): CA 55.700 55.700 57.480 -1.780 RESID 71 (Y): CB 41.500 41.500 41.962 -0.463 RESID 71 (Y): H 9.640 9.640 8.795 0.845 RESID 72 (R): N 131.000 131.000 123.105 7.895 RESID 72 (R): C 173.900 173.900 175.448 -1.548 RESID 72 (R): CA 55.700 55.700 55.072 0.628 RESID 72 (R): CB 29.300 29.300 32.622 -3.322 RESID 72 (R): H 8.780 8.780 8.675 0.105 RESID 73 (I): N 129.200 129.200 123.267 5.933 RESID 73 (I): C 176.200 176.200 175.364 0.836 RESID 73 (I): CA 62.500 62.500 59.985 2.515 RESID 73 (I): H 8.380 8.380 8.624 -0.244 RESID 74 (N): N 114.600 114.600 126.449 -11.849 RESID 74 (N): C 174.600 174.600 174.762 -0.162 RESID 74 (N): CA 51.600 51.600 54.873 -3.273 RESID 74 (N): CB 36.700 36.700 38.733 -2.033 RESID 74 (N): H 7.870 7.870 8.871 -1.001 RESID 75 (D): N 113.700 113.700 119.859 -6.159 RESID 75 (D): C 175.500 175.500 174.368 1.132 RESID 75 (D): CA 56.400 56.400 54.972 1.428 RESID 75 (D): CB 39.500 39.500 39.324 0.176 RESID 75 (D): H 8.270 8.270 8.593 -0.323 RESID 76 (W): N 113.500 113.500 118.119 -4.619 RESID 76 (W): C 176.100 176.100 175.296 0.804 RESID 76 (W): CA 55.500 55.500 56.231 -0.731 RESID 76 (W): H 7.960 7.960 7.565 0.395 RESID 77 (A): N 124.400 124.400 123.517 0.883 RESID 77 (A): C 175.300 175.300 176.982 -1.682 RESID 77 (A): CA 51.600 51.600 52.357 -0.757 RESID 77 (A): CB 21.200 21.200 19.977 1.223 RESID 77 (A): H 7.670 7.670 8.658 -0.988 RESID 78 (S): N 113.500 113.500 115.040 -1.540 RESID 78 (S): C 176.100 176.100 173.883 2.217 RESID 78 (S): CA 57.000 57.000 57.653 -0.652 RESID 78 (S): CB 64.900 64.900 65.829 -0.929 RESID 78 (S): H 8.010 8.010 8.026 -0.016 RESID 79 (I): N 120.000 120.000 120.866 -0.866 RESID 79 (I): C 172.300 172.300 174.697 -2.397 RESID 79 (I): CA 58.000 58.000 60.039 -2.039 RESID 79 (I): CB 41.900 41.900 41.884 0.016 RESID 79 (I): H 8.950 8.950 8.363 0.587 RESID 80 (Y): N 119.800 119.800 121.131 -1.331 RESID 80 (Y): C 172.900 172.900 173.709 -0.809 RESID 80 (Y): CA 55.500 55.500 55.791 -0.291 RESID 80 (Y): CB 40.900 40.900 41.514 -0.614 RESID 80 (Y): H 8.220 8.220 8.468 -0.248 RESID 81 (G): N 105.500 105.500 107.403 -1.903 RESID 81 (G): C 170.700 170.700 172.218 -1.518 RESID 81 (G): CA 43.800 43.800 44.239 -0.438 RESID 81 (G): H 7.970 7.970 8.298 -0.328 RESID 82 (V): N 110.800 110.800 117.859 -7.059 RESID 82 (V): C 174.200 174.200 174.346 -0.146 RESID 82 (V): CA 57.900 57.900 59.654 -1.754 RESID 82 (V): CB 35.100 35.100 35.866 -0.766 RESID 82 (V): H 8.430 8.430 8.797 -0.367 RESID 83 (V): N 112.800 112.800 116.477 -3.677 RESID 83 (V): C 174.500 174.500 174.776 -0.276 RESID 83 (V): CA 58.700 58.700 58.885 -0.185 RESID 83 (V): H 8.820 8.820 8.365 0.455 RESID 84 (G): N 108.200 108.200 108.892 -0.692 RESID 84 (G): C 171.200 171.200 171.831 -0.631 RESID 84 (G): CA 46.400 46.400 45.474 0.926 RESID 84 (G): H 8.450 8.450 7.953 0.497 RESID 85 (V): N 121.700 121.700 118.664 3.036 RESID 85 (V): C 172.400 172.400 174.504 -2.104 RESID 85 (V): CA 59.100 59.100 60.018 -0.918 RESID 85 (V): CB 35.600 35.600 35.870 -0.270 RESID 85 (V): H 8.730 8.730 8.168 0.562 RESID 86 (G): N 113.200 113.200 112.563 0.637 RESID 86 (G): C 171.900 171.900 172.155 -0.255 RESID 86 (G): CA 43.000 43.000 43.932 -0.932 RESID 86 (G): H 8.850 8.850 8.403 0.447 RESID 87 (Y): N 122.800 122.800 120.372 2.428 RESID 87 (Y): C 173.600 173.600 173.985 -0.385 RESID 87 (Y): CA 55.400 55.400 54.681 0.719 RESID 87 (Y): CB 42.300 42.300 41.468 0.832 RESID 87 (Y): H 9.040 9.040 8.615 0.425 RESID 88 (G): N 111.800 111.800 108.597 3.203 RESID 88 (G): C 174.100 174.100 172.024 2.076 RESID 88 (G): CA 44.100 44.100 43.777 0.323 RESID 88 (G): H 7.890 7.890 9.089 -1.199 RESID 89 (K): N 106.400 106.400 124.543 -18.143 RESID 89 (K): CA 54.300 54.300 54.196 0.104 RESID 89 (K): H 8.610 8.610 8.206 0.404 RESID 90 (F): CA 54.900 54.900 54.704 0.196 RESID 91 (Q): N 121.600 121.600 120.880 0.720 RESID 91 (Q): C 175.900 175.900 174.828 1.072 RESID 91 (Q): CA 55.000 55.000 56.872 -1.872 RESID 91 (Q): CB 29.500 29.500 29.383 0.117 RESID 91 (Q): H 8.270 8.270 9.008 -0.738 RESID 92 (T): N 116.500 116.500 120.868 -4.368 RESID 92 (T): C 174.400 174.400 173.909 0.491 RESID 92 (T): CA 60.600 60.600 61.338 -0.738 RESID 92 (T): CB 69.100 69.100 69.820 -0.721 RESID 92 (T): H 8.400 8.400 8.359 0.041 RESID 93 (T): N 115.600 115.600 120.238 -4.638 RESID 93 (T): C 174.400 174.400 173.631 0.769 RESID 93 (T): CA 61.300 61.300 60.943 0.357 RESID 93 (T): CB 68.700 68.700 70.228 -1.528 RESID 93 (T): H 8.040 8.040 8.390 -0.350 RESID 94 (E): N 122.800 122.800 123.627 -0.827 RESID 94 (E): C 175.500 175.500 175.561 -0.061 RESID 94 (E): CA 56.500 56.500 56.673 -0.173 RESID 94 (E): CB 29.100 29.100 29.622 -0.522 RESID 94 (E): H 8.290 8.290 8.664 -0.374 RESID 95 (Y): N 119.700 119.700 123.782 -4.082 RESID 95 (Y): CA 55.100 55.100 54.010 1.090 RESID 95 (Y): CB 37.600 37.600 37.835 -0.235 RESID 95 (Y): H 7.850 7.850 7.613 0.237 RESID 96 (P): CA 63.400 63.400 62.889 0.511 RESID 96 (P): CB 30.900 30.900 32.408 -1.508 RESID 97 (T): N 112.000 112.000 116.469 -4.469 RESID 97 (T): C 174.100 174.100 174.094 0.006 RESID 97 (T): CA 61.600 61.600 63.103 -1.503 RESID 97 (T): CB 68.800 68.800 69.043 -0.243 RESID 97 (T): H 7.880 7.880 8.359 -0.479 RESID 98 (Y): N 121.600 121.600 123.895 -2.295 RESID 98 (Y): C 175.000 175.000 173.998 1.002 RESID 98 (Y): CA 57.200 57.200 55.852 1.348 RESID 98 (Y): CB 37.800 37.800 40.139 -2.339 RESID 98 (Y): H 7.940 7.940 7.979 -0.039 RESID 99 (K): N 122.800 122.800 122.979 -0.179 RESID 99 (K): C 175.800 175.800 175.671 0.129 RESID 99 (K): CA 55.600 55.600 56.844 -1.244 RESID 99 (K): CB 32.100 32.100 32.739 -0.639 RESID 99 (K): H 7.990 7.990 8.670 -0.680 RESID 101 (D): N 122.400 122.400 124.869 -2.469 RESID 101 (D): C 175.900 175.900 176.218 -0.318 RESID 101 (D): CA 53.700 53.700 53.426 0.274 RESID 101 (D): CB 40.700 40.700 41.070 -0.370 RESID 101 (D): H 8.360 8.360 8.158 0.202 RESID 102 (T): N 115.300 115.300 119.520 -4.220 RESID 102 (T): C 173.600 173.600 175.111 -1.511 RESID 102 (T): CA 61.300 61.300 64.409 -3.109 RESID 102 (T): CB 69.200 69.200 69.430 -0.230 RESID 102 (T): H 8.270 8.270 8.329 -0.059 RESID 104 (D): N 121.400 121.400 122.879 -1.479 RESID 104 (D): C 172.900 172.900 175.165 -2.265 RESID 104 (D): CA 53.400 53.400 53.654 -0.254 RESID 104 (D): CB 43.000 43.000 43.670 -0.670 RESID 104 (D): H 8.140 8.140 8.209 -0.069 RESID 105 (Y): N 116.000 116.000 119.680 -3.680 RESID 105 (Y): C 176.100 176.100 174.286 1.814 RESID 105 (Y): CA 55.800 55.800 55.391 0.409 RESID 105 (Y): CB 41.200 41.200 41.860 -0.660 RESID 105 (Y): H 8.360 8.360 8.300 0.060 RESID 106 (G): N 107.800 107.800 107.644 0.156 RESID 106 (G): C 172.100 172.100 171.561 0.539 RESID 106 (G): CA 44.200 44.200 44.728 -0.528 RESID 106 (G): H 9.030 9.030 8.374 0.656 RESID 107 (F): N 120.500 120.500 118.368 2.132 RESID 107 (F): C 175.300 175.300 174.884 0.416 RESID 107 (F): CA 57.300 57.300 56.282 1.018 RESID 107 (F): CB 40.000 40.000 42.819 -2.819 RESID 107 (F): H 8.720 8.720 8.091 0.629 RESID 108 (S): N 121.500 121.500 115.726 5.774 RESID 108 (S): C 171.500 171.500 172.752 -1.252 RESID 108 (S): CA 55.900 55.900 57.204 -1.304 RESID 108 (S): CB 65.500 65.500 66.011 -0.511 RESID 108 (S): H 7.880 7.880 8.471 -0.591 RESID 109 (Y): N 117.900 117.900 120.001 -2.101 RESID 109 (Y): C 173.100 173.100 174.903 -1.803 RESID 109 (Y): CA 55.100 55.100 56.249 -1.149 RESID 109 (Y): CB 39.500 39.500 42.912 -3.412 RESID 109 (Y): H 8.510 8.510 8.713 -0.203 RESID 110 (G): N 105.900 105.900 106.843 -0.943 RESID 110 (G): C 171.400 171.400 171.534 -0.134 RESID 110 (G): CA 45.800 45.800 45.565 0.235 RESID 110 (G): H 8.810 8.810 8.541 0.269 RESID 111 (A): N 118.900 118.900 120.377 -1.477 RESID 111 (A): C 174.400 174.400 174.875 -0.475 RESID 111 (A): CA 50.700 50.700 50.729 -0.029 RESID 111 (A): CB 21.800 21.800 22.670 -0.870 RESID 111 (A): H 8.140 8.140 7.817 0.323 RESID 112 (G): N 105.500 105.500 106.138 -0.638 RESID 112 (G): C 169.600 169.600 171.071 -1.471 RESID 112 (G): CA 44.900 44.900 44.095 0.805 RESID 112 (G): H 7.640 7.640 7.637 0.003 RESID 113 (L): N 115.900 115.900 120.321 -4.421 RESID 113 (L): C 174.800 174.800 174.552 0.248 RESID 113 (L): CA 52.300 52.300 53.357 -1.057 RESID 113 (L): CB 46.200 46.200 46.867 -0.666 RESID 113 (L): H 8.830 8.830 8.613 0.217 RESID 114 (Q): N 115.500 115.500 123.193 -7.693 RESID 114 (Q): C 176.500 176.500 174.764 1.736 RESID 114 (Q): CA 53.400 53.400 53.511 -0.111 RESID 114 (Q): CB 32.900 32.900 31.755 1.145 RESID 114 (Q): H 7.780 7.780 8.615 -0.835 RESID 115 (F): N 126.100 126.100 120.550 5.550 RESID 115 (F): C 175.300 175.300 173.475 1.825 RESID 115 (F): CA 54.800 54.800 56.273 -1.473 RESID 115 (F): CB 42.800 42.800 41.922 0.878 RESID 115 (F): H 9.630 9.630 8.210 1.420 RESID 116 (N): N 119.800 119.800 120.715 -0.915 RESID 116 (N): CA 50.900 50.900 49.777 1.123 RESID 116 (N): CB 40.400 40.400 40.235 0.165 RESID 116 (N): H 9.430 9.430 8.757 0.673 RESID 117 (P): CA 63.700 63.700 62.610 1.090 RESID 118 (M): N 110.600 110.600 115.732 -5.132 RESID 118 (M): C 170.200 170.200 176.393 -6.193 RESID 118 (M): CA 53.800 53.800 57.317 -3.517 RESID 118 (M): CB 35.600 35.600 32.444 3.156 RESID 118 (M): H 7.240 7.240 8.308 -1.068 RESID 119 (E): N 120.000 120.000 118.476 1.524 RESID 119 (E): C 176.500 176.500 176.316 0.184 RESID 119 (E): CA 58.900 58.900 56.872 2.028 RESID 119 (E): CB 28.200 28.200 29.896 -1.696 RESID 119 (E): H 8.950 8.950 8.142 0.808 RESID 120 (N): N 112.000 112.000 117.967 -5.967 RESID 120 (N): C 174.500 174.500 174.681 -0.181 RESID 120 (N): CA 53.000 53.000 53.775 -0.775 RESID 120 (N): CB 38.300 38.300 38.776 -0.476 RESID 120 (N): H 8.300 8.300 8.693 -0.393 RESID 121 (V): N 118.000 118.000 112.513 5.487 RESID 121 (V): C 174.400 174.400 174.270 0.130 RESID 121 (V): CA 60.300 60.300 59.019 1.281 RESID 121 (V): CB 34.900 34.900 34.739 0.161 RESID 121 (V): H 7.540 7.540 7.269 0.271 RESID 122 (A): N 126.100 126.100 123.597 2.503 RESID 122 (A): C 174.900 174.900 175.452 -0.552 RESID 122 (A): CA 49.300 49.300 49.794 -0.494 RESID 122 (A): CB 22.800 22.800 22.184 0.616 RESID 122 (A): H 8.130 8.130 8.241 -0.111 RESID 123 (L): N 119.800 119.800 121.108 -1.308 RESID 123 (L): C 174.300 174.300 175.464 -1.164 RESID 123 (L): CA 53.200 53.200 53.904 -0.704 RESID 123 (L): CB 43.900 43.900 44.462 -0.562 RESID 123 (L): H 8.890 8.890 7.753 1.137 RESID 124 (D): N 126.600 126.600 121.382 5.218 RESID 124 (D): C 171.900 171.900 174.953 -3.053 RESID 124 (D): CA 53.500 53.500 52.655 0.845 RESID 124 (D): CB 47.000 47.000 43.487 3.513 RESID 124 (D): H 8.480 8.480 8.128 0.352 RESID 125 (F): N 123.000 123.000 123.368 -0.368 RESID 125 (F): C 173.800 173.800 174.667 -0.867 RESID 125 (F): CA 55.300 55.300 56.603 -1.303 RESID 125 (F): CB 42.300 42.300 43.030 -0.730 RESID 125 (F): H 8.590 8.590 8.649 -0.059 RESID 126 (S): N 118.700 118.700 116.442 2.258 RESID 126 (S): C 171.300 171.300 172.614 -1.314 RESID 126 (S): CA 57.800 57.800 56.696 1.104 RESID 126 (S): CB 66.600 66.600 65.939 0.661 RESID 126 (S): H 9.280 9.280 8.280 1.000 RESID 127 (Y): N 117.900 117.900 122.314 -4.414 RESID 127 (Y): C 174.100 174.100 174.419 -0.319 RESID 127 (Y): CA 54.800 54.800 57.555 -2.755 RESID 127 (Y): CB 42.200 42.200 40.114 2.086 RESID 127 (Y): H 8.390 8.390 8.338 0.052 RESID 128 (E): N 129.900 129.900 123.390 6.510 RESID 128 (E): C 172.200 172.200 175.095 -2.895 RESID 128 (E): CA 53.700 53.700 54.388 -0.688 RESID 128 (E): CB 33.400 33.400 33.483 -0.083 RESID 128 (E): H 8.430 8.430 8.321 0.109 RESID 129 (Q): N 127.300 127.300 125.555 1.745 RESID 129 (Q): C 173.600 173.600 175.021 -1.421 RESID 129 (Q): CA 53.000 53.000 54.647 -1.647 RESID 129 (Q): CB 31.000 31.000 33.205 -2.205 RESID 129 (Q): H 9.160 9.160 8.655 0.505 RESID 130 (S): N 118.300 118.300 117.435 0.865 RESID 130 (S): C 173.700 173.700 172.736 0.964 RESID 130 (S): CA 56.100 56.100 57.581 -1.482 RESID 130 (S): CB 65.800 65.800 66.560 -0.760 RESID 130 (S): H 8.410 8.410 8.777 -0.367 RESID 131 (R): N 126.500 126.500 125.405 1.095 RESID 131 (R): C 174.600 174.600 174.291 0.309 RESID 131 (R): CA 54.900 54.900 55.184 -0.284 RESID 131 (R): CB 30.600 30.600 32.895 -2.295 RESID 131 (R): H 7.610 7.610 8.565 -0.955 RESID 132 (I): N 129.200 129.200 127.862 1.338 RESID 132 (I): C 175.200 175.200 175.214 -0.014 RESID 132 (I): CA 58.600 58.600 59.839 -1.239 RESID 132 (I): CB 38.300 38.300 39.292 -0.992 RESID 132 (I): H 8.680 8.680 8.333 0.347 RESID 133 (R): N 126.800 126.800 127.534 -0.734 RESID 133 (R): CA 57.700 57.700 57.499 0.201 RESID 133 (R): CB 27.200 27.200 28.518 -1.318 RESID 133 (R): H 9.310 9.310 8.792 0.518 RESID 135 (V): N 124.000 124.000 121.927 2.073 RESID 135 (V): C 174.500 174.500 174.479 0.021 RESID 135 (V): CA 61.400 61.400 60.620 0.780 RESID 135 (V): CB 32.200 32.200 33.091 -0.891 RESID 135 (V): H 8.130 8.130 7.263 0.867 RESID 136 (D): N 127.200 127.200 127.060 0.140 RESID 136 (D): C 175.000 175.000 174.876 0.124 RESID 136 (D): CA 53.700 53.700 53.218 0.482 RESID 136 (D): CB 40.800 40.800 43.158 -2.358 RESID 136 (D): H 8.070 8.070 8.165 -0.096 RESID 137 (V): N 124.400 124.400 126.766 -2.366 RESID 137 (V): C 174.800 174.800 174.961 -0.161 RESID 137 (V): CA 60.200 60.200 60.673 -0.473 RESID 137 (V): CB 32.400 32.400 33.947 -1.547 RESID 137 (V): H 8.680 8.680 8.263 0.417 RESID 138 (G): N 117.600 117.600 114.284 3.316 RESID 138 (G): C 172.700 172.700 171.777 0.923 RESID 138 (G): CA 44.300 44.300 43.529 0.771 RESID 138 (G): H 8.270 8.270 8.664 -0.394 RESID 139 (T): N 123.800 123.800 119.425 4.375 RESID 139 (T): C 172.000 172.000 172.852 -0.852 RESID 139 (T): CA 60.600 60.600 59.583 1.017 RESID 139 (T): CB 69.600 69.600 71.192 -1.592 RESID 139 (T): H 8.680 8.680 7.809 0.871 RESID 140 (W): N 126.300 126.300 126.585 -0.285 RESID 140 (W): C 175.300 175.300 175.258 0.042 RESID 140 (W): CA 55.700 55.700 55.932 -0.232 RESID 140 (W): CB 32.200 32.200 32.351 -0.151 RESID 140 (W): H 8.370 8.370 7.887 0.483 RESID 141 (I): N 122.700 122.700 115.806 6.894 RESID 141 (I): C 174.700 174.700 173.716 0.984 RESID 141 (I): CA 60.000 60.000 59.187 0.813 RESID 141 (I): CB 40.300 40.300 40.990 -0.690 RESID 141 (I): H 8.870 8.870 7.977 0.893 RESID 142 (A): N 127.300 127.300 125.881 1.419 RESID 142 (A): C 175.600 175.600 175.642 -0.042 RESID 142 (A): CA 50.300 50.300 50.306 -0.006 RESID 142 (A): CB 21.700 21.700 22.535 -0.835 RESID 142 (A): H 8.160 8.160 7.710 0.450 RESID 143 (G): N 108.500 108.500 108.284 0.216 RESID 143 (G): C 172.000 172.000 171.558 0.442 RESID 143 (G): CA 44.900 44.900 44.856 0.044 RESID 143 (G): H 9.470 9.470 7.844 1.626 RESID 144 (V): N 113.500 113.500 118.317 -4.817 RESID 144 (V): C 173.700 173.700 174.781 -1.081 RESID 144 (V): CA 57.900 57.900 59.385 -1.485 RESID 144 (V): CB 35.300 35.300 35.579 -0.279 RESID 144 (V): H 8.630 8.630 8.256 0.374 RESID 145 (G): N 107.400 107.400 111.661 -4.261 RESID 145 (G): C 171.300 171.300 171.406 -0.106 RESID 145 (G): CA 46.000 46.000 44.081 1.919 RESID 145 (G): H 8.400 8.400 8.412 -0.012 RESID 146 (Y): N 119.200 119.200 122.299 -3.099 RESID 146 (Y): C 172.400 172.400 173.581 -1.181 RESID 146 (Y): CA 55.000 55.000 57.173 -2.173 RESID 146 (Y): CB 42.900 42.900 42.717 0.183 RESID 146 (Y): H 8.040 8.040 8.697 -0.657 RESID 147 (R): N 125.800 125.800 124.039 1.761 RESID 147 (R): C 174.200 174.200 174.487 -0.287 RESID 147 (R): CA 53.100 53.100 54.196 -1.096 RESID 147 (R): CB 32.400 32.400 32.813 -0.413 RESID 147 (R): H 7.720 7.720 7.931 -0.211 N HA C CA CB H RESID 3 (S): 2.176 ----- 2.550 -0.396 0.394 0.750 RESID 4 (T): -1.693 ----- 0.707 0.676 -1.220 0.019 RESID 5 (V): 6.848 ----- -0.336 -0.701 0.065 0.069 RESID 6 (T): -0.825 ----- -1.052 -1.391 -1.681 0.784 RESID 7 (G): -0.916 ----- 0.229 -0.670 ----- 0.429 RESID 8 (G): -1.698 ----- 0.866 0.467 ----- 0.811 RESID 9 (Y): 3.672 ----- -0.568 1.874 -0.758 0.214 RESID 10 (A): 3.487 ----- -1.476 -2.087 -0.603 -1.500 RESID 11 (Q): -0.329 ----- 0.073 0.154 -0.552 -0.146 RESID 12 (S): 5.854 ----- -0.640 -0.320 -2.198 0.429 RESID 13 (D): 1.399 ----- 0.161 0.352 -1.686 0.593 RESID 14 (A): 3.439 ----- -0.295 -0.516 -0.469 0.592 RESID 15 (Q): -3.585 ----- -0.165 0.686 -1.824 -0.027 RESID 16 (G): -1.621 ----- 1.047 -0.402 ----- -0.306 RESID 17 (Q): 0.089 ----- 1.027 0.475 -2.420 0.222 RESID 18 (M): -5.139 ----- 0.048 0.224 0.007 -0.143 RESID 19 (N): -3.704 ----- 2.201 -1.536 -2.347 -0.163 RESID 20 (K): -3.408 ----- 1.935 0.554 -3.560 0.042 RESID 21 (M): -2.906 ----- 0.548 0.161 -3.278 0.251 RESID 22 (G): 2.896 ----- 2.716 -0.461 ----- 0.103 RESID 23 (G): 0.616 ----- 0.812 1.502 ----- 0.059 RESID 24 (F): 5.291 ----- -4.728 -1.518 -0.730 0.972 RESID 25 (N): 0.793 ----- -1.677 -1.751 0.237 -0.338 RESID 26 (L): 6.103 ----- 0.194 -0.858 0.566 1.104 RESID 27 (K): -3.426 ----- 0.065 0.650 -0.122 0.631 RESID 28 (Y): -2.231 ----- -3.101 -0.783 -0.428 0.075 RESID 29 (R): 8.559 ----- -2.026 -1.472 -0.112 0.319 RESID 30 (Y): 1.730 ----- 0.813 -0.434 -0.062 0.779 RESID 31 (E): 3.468 ----- -0.467 0.594 -1.151 0.450 RESID 32 (E): -0.788 ----- 0.277 -1.464 -0.861 0.461 RESID 33 (D): -0.880 ----- -0.021 -1.065 -1.186 -0.092 RESID 34 (N): -2.480 ----- -0.415 -0.438 -1.378 0.150 RESID 35 (S): -2.505 ----- ----- -2.270 0.231 -0.639 RESID 36 (P): ----- ----- ----- -0.100 -0.967 ----- RESID 37 (L): -1.209 ----- 0.356 -0.838 -2.985 -0.280 RESID 38 (G): 3.761 ----- -0.015 -0.330 ----- 0.792 RESID 39 (V): -5.285 ----- -2.727 -1.026 1.185 0.308 RESID 40 (I): 4.284 ----- -3.432 -0.025 2.614 0.842 RESID 41 (G): -0.220 ----- -0.057 -0.810 ----- 0.591 RESID 42 (S): -2.676 ----- -0.971 0.064 -3.320 1.328 RESID 43 (F): 3.248 ----- -2.794 -0.437 0.840 1.010 RESID 44 (T): 6.656 ----- -1.582 -0.964 -1.564 0.287 RESID 45 (Y): -3.453 ----- -0.070 -0.800 -1.519 -0.609 RESID 46 (T): -1.335 ----- -1.117 -1.301 -0.794 0.137 RESID 47 (E): -11.140 ----- ----- -0.756 -2.139 -0.522 RESID 48 (K): ----- ----- ----- 0.024 ----- ----- RESID 49 (S): 3.490 ----- -0.059 0.293 -1.315 0.430 RESID 50 (R): -0.141 ----- 1.239 -0.089 -1.589 0.170 RESID 51 (T): -4.161 ----- 1.067 -0.912 -0.923 -0.240 RESID 52 (A): -1.485 ----- 0.587 1.059 -2.310 0.369 RESID 53 (S): 0.507 ----- -0.855 -2.305 -0.954 -0.257 RESID 54 (S): 0.601 ----- -0.555 -0.366 -0.609 0.162 RESID 55 (G): 1.190 ----- -0.066 0.012 ----- 0.468 RESID 56 (D): -1.794 ----- 0.027 -0.475 -0.979 0.193 RESID 57 (Y): -1.448 ----- 1.736 0.774 -2.609 0.174 RESID 58 (N): 0.081 ----- -0.706 -0.208 -0.902 -0.451 RESID 59 (K): -3.601 ----- -3.716 -0.834 0.174 -0.433 RESID 60 (N): -0.656 ----- 1.461 -0.810 -2.275 -0.535 RESID 61 (Q): -0.936 ----- -0.547 0.003 1.805 0.481 RESID 62 (Y): 3.120 ----- -2.911 0.590 -2.132 0.326 RESID 63 (Y): 0.462 ----- 0.260 -1.436 -1.705 -0.040 RESID 64 (G): -6.845 ----- 2.794 0.359 ----- 0.403 RESID 65 (I): 2.797 ----- 0.591 0.756 -2.285 0.425 RESID 66 (T): -5.305 ----- -0.542 -1.060 0.819 0.689 RESID 67 (A): -2.819 ----- 1.274 0.456 -0.525 0.709 RESID 68 (G): -2.975 ----- ----- 2.212 ----- 0.792 RESID 69 (P): ----- ----- ----- -1.235 -0.740 ----- RESID 70 (A): -0.227 ----- -0.187 -1.824 -1.863 -0.040 RESID 71 (Y): 5.670 ----- -1.319 -1.780 -0.463 0.845 RESID 72 (R): 7.895 ----- -1.548 0.628 -3.322 0.105 RESID 73 (I): 5.933 ----- 0.836 2.515 ----- -0.244 RESID 74 (N): -11.849 ----- -0.162 -3.273 -2.033 -1.001 RESID 75 (D): -6.159 ----- 1.132 1.428 0.176 -0.323 RESID 76 (W): -4.619 ----- 0.804 -0.731 ----- 0.395 RESID 77 (A): 0.883 ----- -1.682 -0.757 1.223 -0.988 RESID 78 (S): -1.540 ----- 2.217 -0.652 -0.929 -0.016 RESID 79 (I): -0.866 ----- -2.397 -2.039 0.016 0.587 RESID 80 (Y): -1.331 ----- -0.809 -0.291 -0.614 -0.248 RESID 81 (G): -1.903 ----- -1.518 -0.438 ----- -0.328 RESID 82 (V): -7.059 ----- -0.146 -1.754 -0.766 -0.367 RESID 83 (V): -3.677 ----- -0.276 -0.185 ----- 0.455 RESID 84 (G): -0.692 ----- -0.631 0.926 ----- 0.497 RESID 85 (V): 3.036 ----- -2.104 -0.918 -0.270 0.562 RESID 86 (G): 0.637 ----- -0.255 -0.932 ----- 0.447 RESID 87 (Y): 2.428 ----- -0.385 0.719 0.832 0.425 RESID 88 (G): 3.203 ----- 2.076 0.323 ----- -1.199 RESID 89 (K): -18.143 ----- ----- 0.104 ----- 0.404 RESID 90 (F): ----- ----- ----- 0.196 ----- ----- RESID 91 (Q): 0.720 ----- 1.072 -1.872 0.117 -0.738 RESID 92 (T): -4.368 ----- 0.491 -0.738 -0.721 0.041 RESID 93 (T): -4.638 ----- 0.769 0.357 -1.528 -0.350 RESID 94 (E): -0.827 ----- -0.061 -0.173 -0.522 -0.374 RESID 95 (Y): -4.082 ----- ----- 1.090 -0.235 0.237 RESID 96 (P): ----- ----- ----- 0.511 -1.508 ----- RESID 97 (T): -4.469 ----- 0.006 -1.503 -0.243 -0.479 RESID 98 (Y): -2.295 ----- 1.002 1.348 -2.339 -0.039 RESID 99 (K): -0.179 ----- 0.129 -1.244 -0.639 -0.680 RESID 101 (D): -2.469 ----- -0.318 0.274 -0.370 0.202 RESID 102 (T): -4.220 ----- -1.511 -3.109 -0.230 -0.059 RESID 104 (D): -1.479 ----- -2.265 -0.254 -0.670 -0.069 RESID 105 (Y): -3.680 ----- 1.814 0.409 -0.660 0.060 RESID 106 (G): 0.156 ----- 0.539 -0.528 ----- 0.656 RESID 107 (F): 2.132 ----- 0.416 1.018 -2.819 0.629 RESID 108 (S): 5.774 ----- -1.252 -1.304 -0.511 -0.591 RESID 109 (Y): -2.101 ----- -1.803 -1.149 -3.412 -0.203 RESID 110 (G): -0.943 ----- -0.134 0.235 ----- 0.269 RESID 111 (A): -1.477 ----- -0.475 -0.029 -0.870 0.323 RESID 112 (G): -0.638 ----- -1.471 0.805 ----- 0.003 RESID 113 (L): -4.421 ----- 0.248 -1.057 -0.666 0.217 RESID 114 (Q): -7.693 ----- 1.736 -0.111 1.145 -0.835 RESID 115 (F): 5.550 ----- 1.825 -1.473 0.878 1.420 RESID 116 (N): -0.915 ----- ----- 1.123 0.165 0.673 RESID 117 (P): ----- ----- ----- 1.090 ----- ----- RESID 118 (M): -5.132 ----- -6.193 -3.517 3.156 -1.068 RESID 119 (E): 1.524 ----- 0.184 2.028 -1.696 0.808 RESID 120 (N): -5.967 ----- -0.181 -0.775 -0.476 -0.393 RESID 121 (V): 5.487 ----- 0.130 1.281 0.161 0.271 RESID 122 (A): 2.503 ----- -0.552 -0.494 0.616 -0.111 RESID 123 (L): -1.308 ----- -1.164 -0.704 -0.562 1.137 RESID 124 (D): 5.218 ----- -3.053 0.845 3.513 0.352 RESID 125 (F): -0.368 ----- -0.867 -1.303 -0.730 -0.059 RESID 126 (S): 2.258 ----- -1.314 1.104 0.661 1.000 RESID 127 (Y): -4.414 ----- -0.319 -2.755 2.086 0.052 RESID 128 (E): 6.510 ----- -2.895 -0.688 -0.083 0.109 RESID 129 (Q): 1.745 ----- -1.421 -1.647 -2.205 0.505 RESID 130 (S): 0.865 ----- 0.964 -1.482 -0.760 -0.367 RESID 131 (R): 1.095 ----- 0.309 -0.284 -2.295 -0.955 RESID 132 (I): 1.338 ----- -0.014 -1.239 -0.992 0.347 RESID 133 (R): -0.734 ----- ----- 0.201 -1.318 0.518 RESID 135 (V): 2.073 ----- 0.021 0.780 -0.891 0.867 RESID 136 (D): 0.140 ----- 0.124 0.482 -2.358 -0.096 RESID 137 (V): -2.366 ----- -0.161 -0.473 -1.547 0.417 RESID 138 (G): 3.316 ----- 0.923 0.771 ----- -0.394 RESID 139 (T): 4.375 ----- -0.852 1.017 -1.592 0.871 RESID 140 (W): -0.285 ----- 0.042 -0.232 -0.151 0.483 RESID 141 (I): 6.894 ----- 0.984 0.813 -0.690 0.893 RESID 142 (A): 1.419 ----- -0.042 -0.006 -0.835 0.450 RESID 143 (G): 0.216 ----- 0.442 0.044 ----- 1.626 RESID 144 (V): -4.817 ----- -1.081 -1.485 -0.279 0.374 RESID 145 (G): -4.261 ----- -0.106 1.919 ----- -0.012 RESID 146 (Y): -3.099 ----- -1.181 -2.173 0.183 -0.657 RESID 147 (R): 1.761 ----- -0.287 -1.096 -0.413 -0.211 DATA CS_STAT_INFO N RMS: 4.055 ppm Count: 137 Average Difference: 0.470 +/- 4.043 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.454 ppm Count: 130 Average Difference: 0.271 +/- 1.435 ppm DATA CS_STAT_INFO CA RMS: 1.148 ppm Count: 143 Average Difference: 0.335 +/- 1.101 ppm DATA CS_STAT_INFO CB RMS: 1.490 ppm Count: 116 Average Difference: 0.754 +/- 1.291 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 137 Average Difference: -0.159 +/- 0.546 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (T): N 112.900 112.900 115.725 -2.825 RESID 2 (T): C 173.400 173.400 173.304 0.096 RESID 2 (T): CA 60.600 60.600 61.959 -1.359 RESID 2 (T): CB 71.600 71.600 70.386 1.214 RESID 2 (T): H 8.280 8.280 8.521 -0.241 RESID 3 (S): N 120.900 120.900 121.715 -0.815 RESID 3 (S): C 175.500 175.500 173.005 2.495 RESID 3 (S): CA 56.500 56.500 56.948 -0.448 RESID 3 (S): CB 65.000 65.000 65.277 -0.277 RESID 3 (S): H 8.860 8.860 8.457 0.403 RESID 4 (T): N 116.800 116.800 122.926 -6.126 RESID 4 (T): C 174.500 174.500 172.783 1.717 RESID 4 (T): CA 60.900 60.900 61.574 -0.674 RESID 4 (T): CB 70.200 70.200 71.242 -1.042 RESID 4 (T): H 8.550 8.550 8.218 0.332 RESID 5 (V): N 128.800 128.800 125.416 3.384 RESID 5 (V): C 174.500 174.500 174.606 -0.106 RESID 5 (V): CA 59.300 59.300 60.319 -1.019 RESID 5 (V): CB 33.500 33.500 34.286 -0.786 RESID 5 (V): H 8.590 8.590 8.504 0.086 RESID 6 (T): N 115.300 115.300 120.855 -5.555 RESID 6 (T): C 172.800 172.800 172.704 0.096 RESID 6 (T): CA 58.300 58.300 59.759 -1.459 RESID 6 (T): CB 70.500 70.500 70.860 -0.360 RESID 6 (T): H 8.700 8.700 7.996 0.704 RESID 7 (G): N 105.800 105.800 110.399 -4.599 RESID 7 (G): C 172.300 172.300 171.685 0.615 RESID 7 (G): CA 44.100 44.100 44.010 0.090 RESID 7 (G): H 8.610 8.610 8.238 0.372 RESID 8 (G): N 106.400 106.400 107.458 -1.058 RESID 8 (G): C 172.900 172.900 171.087 1.813 RESID 8 (G): CA 45.500 45.500 44.289 1.211 RESID 8 (G): H 9.000 9.000 7.308 1.692 RESID 9 (Y): N 121.000 121.000 120.858 0.142 RESID 9 (Y): C 172.500 172.500 173.243 -0.743 RESID 9 (Y): CA 56.800 56.800 56.284 0.516 RESID 9 (Y): CB 40.500 40.500 42.738 -2.238 RESID 9 (Y): H 8.190 8.190 8.145 0.045 RESID 10 (A): N 126.600 126.600 127.056 -0.456 RESID 10 (A): C 174.200 174.200 174.989 -0.789 RESID 10 (A): CA 48.200 48.200 50.102 -1.902 RESID 10 (A): CB 22.200 22.200 23.004 -0.804 RESID 10 (A): H 6.970 6.970 8.184 -1.214 RESID 11 (Q): N 119.300 119.300 120.410 -1.110 RESID 11 (Q): C 175.300 175.300 175.320 -0.020 RESID 11 (Q): CA 53.700 53.700 54.304 -0.604 RESID 11 (Q): CB 32.500 32.500 33.069 -0.569 RESID 11 (Q): H 8.290 8.290 8.412 -0.122 RESID 12 (S): N 124.100 124.100 119.066 5.034 RESID 12 (S): C 172.500 172.500 173.317 -0.817 RESID 12 (S): CA 56.900 56.900 57.554 -0.654 RESID 12 (S): CB 63.600 63.600 65.621 -2.021 RESID 12 (S): H 9.220 9.220 8.856 0.364 RESID 13 (D): N 123.900 123.900 124.947 -1.047 RESID 13 (D): C 174.600 174.600 174.640 -0.040 RESID 13 (D): CA 52.500 52.500 53.309 -0.809 RESID 13 (D): CB 41.900 41.900 43.966 -2.066 RESID 13 (D): H 9.080 9.080 8.639 0.441 RESID 14 (A): N 127.700 127.700 125.697 2.003 RESID 14 (A): C 176.000 176.000 176.503 -0.503 RESID 14 (A): CA 49.800 49.800 50.475 -0.675 RESID 14 (A): CB 19.400 19.400 19.915 -0.515 RESID 14 (A): H 8.550 8.550 8.116 0.434 RESID 15 (Q): N 122.400 122.400 124.659 -2.259 RESID 15 (Q): C 176.500 176.500 176.692 -0.192 RESID 15 (Q): CA 56.800 56.800 55.330 1.470 RESID 15 (Q): CB 27.900 27.900 28.914 -1.014 RESID 15 (Q): H 8.310 8.310 8.468 -0.158 RESID 16 (G): N 112.200 112.200 111.333 0.867 RESID 16 (G): C 174.400 174.400 173.179 1.221 RESID 16 (G): CA 44.900 44.900 45.252 -0.352 RESID 16 (G): H 8.590 8.590 8.789 -0.199 RESID 17 (Q): N 119.300 119.300 119.489 -0.189 RESID 17 (Q): C 176.100 176.100 174.845 1.255 RESID 17 (Q): CA 54.600 54.600 54.118 0.482 RESID 17 (Q): CB 28.400 28.400 30.652 -2.252 RESID 17 (Q): H 8.080 8.080 7.907 0.173 RESID 18 (M): N 119.800 119.800 124.853 -5.053 RESID 18 (M): C 175.400 175.400 175.339 0.061 RESID 18 (M): CA 55.700 55.700 55.252 0.449 RESID 18 (M): CB 31.800 31.800 31.709 0.091 RESID 18 (M): H 8.370 8.370 8.486 -0.116 RESID 19 (N): N 117.900 117.900 121.812 -3.912 RESID 19 (N): C 174.400 174.400 172.617 1.783 RESID 19 (N): CA 52.300 52.300 53.245 -0.945 RESID 19 (N): CB 39.400 39.400 40.873 -1.473 RESID 19 (N): H 7.990 7.990 8.270 -0.280 RESID 20 (K): N 120.800 120.800 121.124 -0.324 RESID 20 (K): C 176.300 176.300 175.157 1.143 RESID 20 (K): CA 55.700 55.700 55.336 0.364 RESID 20 (K): CB 31.900 31.900 35.981 -4.081 RESID 20 (K): H 8.340 8.340 8.505 -0.165 RESID 21 (M): N 120.000 120.000 119.399 0.601 RESID 21 (M): C 175.000 175.000 174.785 0.215 RESID 21 (M): CA 54.500 54.500 54.360 0.140 RESID 21 (M): CB 34.600 34.600 37.864 -3.264 RESID 21 (M): H 8.480 8.480 8.309 0.171 RESID 22 (G): N 110.900 110.900 107.383 3.517 RESID 22 (G): C 175.000 175.000 172.122 2.878 RESID 22 (G): CA 43.600 43.600 44.272 -0.672 RESID 22 (G): H 8.370 8.370 8.214 0.156 RESID 23 (G): N 110.600 110.600 109.220 1.380 RESID 23 (G): C 172.400 172.400 171.254 1.146 RESID 23 (G): CA 45.900 45.900 44.435 1.465 RESID 23 (G): H 8.200 8.200 8.010 0.190 RESID 24 (F): N 121.900 121.900 118.916 2.984 RESID 24 (F): C 169.600 169.600 173.463 -3.863 RESID 24 (F): CA 54.600 54.600 55.967 -1.367 RESID 24 (F): CB 43.000 43.000 43.803 -0.804 RESID 24 (F): H 9.310 9.310 8.564 0.746 RESID 25 (N): N 117.900 117.900 121.142 -3.242 RESID 25 (N): C 172.100 172.100 173.898 -1.798 RESID 25 (N): CA 50.600 50.600 51.772 -1.172 RESID 25 (N): CB 42.100 42.100 41.982 0.118 RESID 25 (N): H 8.390 8.390 7.678 0.712 RESID 26 (L): N 125.500 125.500 122.590 2.910 RESID 26 (L): C 175.400 175.400 175.600 -0.200 RESID 26 (L): CA 53.100 53.100 53.959 -0.859 RESID 26 (L): CB 46.200 46.200 44.983 1.217 RESID 26 (L): H 9.260 9.260 8.299 0.961 RESID 27 (K): N 117.600 117.600 119.990 -2.390 RESID 27 (K): C 174.700 174.700 175.598 -0.898 RESID 27 (K): CA 55.000 55.000 54.324 0.676 RESID 27 (K): CB 36.300 36.300 36.602 -0.302 RESID 27 (K): H 8.770 8.770 8.001 0.769 RESID 28 (Y): N 120.700 120.700 120.556 0.144 RESID 28 (Y): C 172.300 172.300 174.733 -2.433 RESID 28 (Y): CA 55.700 55.700 57.066 -1.366 RESID 28 (Y): CB 41.600 41.600 41.832 -0.232 RESID 28 (Y): H 8.330 8.330 8.524 -0.194 RESID 29 (R): N 129.600 129.600 121.572 8.028 RESID 29 (R): C 172.500 172.500 174.406 -1.906 RESID 29 (R): CA 52.700 52.700 53.806 -1.106 RESID 29 (R): CB 33.900 33.900 33.836 0.064 RESID 29 (R): H 8.700 8.700 8.194 0.506 RESID 30 (Y): N 126.300 126.300 123.351 2.949 RESID 30 (Y): C 174.800 174.800 174.561 0.239 RESID 30 (Y): CA 56.500 56.500 57.090 -0.590 RESID 30 (Y): CB 42.000 42.000 42.173 -0.173 RESID 30 (Y): H 8.820 8.820 8.107 0.713 RESID 31 (E): N 128.000 128.000 121.189 6.811 RESID 31 (E): C 174.200 174.200 174.709 -0.509 RESID 31 (E): CA 54.500 54.500 54.749 -0.249 RESID 31 (E): CB 31.900 31.900 33.927 -2.027 RESID 31 (E): H 8.190 8.190 8.997 -0.807 RESID 32 (E): N 121.200 121.200 125.307 -4.107 RESID 32 (E): C 176.600 176.600 176.311 0.289 RESID 32 (E): CA 54.100 54.100 55.169 -1.069 RESID 32 (E): CB 29.900 29.900 31.366 -1.466 RESID 32 (E): H 8.990 8.990 8.804 0.186 RESID 33 (D): N 120.900 120.900 124.715 -3.815 RESID 33 (D): C 176.700 176.700 176.509 0.191 RESID 33 (D): CA 55.400 55.400 56.585 -1.185 RESID 33 (D): CB 39.800 39.800 40.760 -0.960 RESID 33 (D): H 8.510 8.510 8.623 -0.114 RESID 34 (N): N 114.600 114.600 116.424 -1.824 RESID 34 (N): C 174.100 174.100 174.630 -0.530 RESID 34 (N): CA 53.100 53.100 53.227 -0.128 RESID 34 (N): CB 37.400 37.400 39.075 -1.675 RESID 34 (N): H 8.370 8.370 8.540 -0.170 RESID 35 (S): N 112.400 112.400 114.729 -2.329 RESID 35 (S): CA 54.000 54.000 56.045 -2.046 RESID 35 (S): CB 64.400 64.400 63.900 0.500 RESID 35 (S): H 7.140 7.140 7.984 -0.844 RESID 36 (P): CA 62.900 62.900 63.222 -0.322 RESID 36 (P): CB 31.200 31.200 32.349 -1.149 RESID 37 (L): N 122.800 122.800 124.268 -1.468 RESID 37 (L): C 176.200 176.200 176.839 -0.639 RESID 37 (L): CA 53.500 53.500 53.816 -0.316 RESID 37 (L): CB 43.100 43.100 45.196 -2.095 RESID 37 (L): H 7.840 7.840 8.122 -0.282 RESID 38 (G): N 116.500 116.500 110.849 5.651 RESID 38 (G): C 172.700 172.700 173.236 -0.536 RESID 38 (G): CA 44.300 44.300 44.701 -0.401 RESID 38 (G): H 8.970 8.970 8.506 0.464 RESID 39 (V): N 116.200 116.200 126.310 -10.110 RESID 39 (V): C 171.700 171.700 174.757 -3.057 RESID 39 (V): CA 58.700 58.700 61.160 -2.461 RESID 39 (V): CB 35.400 35.400 34.746 0.654 RESID 39 (V): H 7.880 7.880 7.672 0.208 RESID 40 (I): N 124.500 124.500 125.859 -1.359 RESID 40 (I): C 171.600 171.600 175.142 -3.542 RESID 40 (I): CA 58.200 58.200 59.333 -1.133 RESID 40 (I): CB 43.700 43.700 41.415 2.285 RESID 40 (I): H 9.050 9.050 8.375 0.675 RESID 41 (G): N 111.400 111.400 113.414 -2.014 RESID 41 (G): C 171.900 171.900 172.141 -0.241 RESID 41 (G): CA 42.800 42.800 43.656 -0.856 RESID 41 (G): H 8.850 8.850 8.450 0.400 RESID 42 (S): N 116.500 116.500 119.697 -3.197 RESID 42 (S): C 171.900 171.900 172.760 -0.860 RESID 42 (S): CA 55.900 55.900 55.784 0.116 RESID 42 (S): CB 62.300 62.300 65.350 -3.050 RESID 42 (S): H 9.080 9.080 8.057 1.023 RESID 43 (F): N 128.900 128.900 125.093 3.807 RESID 43 (F): C 172.600 172.600 175.488 -2.888 RESID 43 (F): CA 55.800 55.800 56.349 -0.549 RESID 43 (F): CB 42.700 42.700 41.780 0.920 RESID 43 (F): H 9.170 9.170 8.645 0.525 RESID 44 (T): N 126.300 126.300 119.980 6.320 RESID 44 (T): C 171.100 171.100 173.279 -2.179 RESID 44 (T): CA 60.000 60.000 61.757 -1.757 RESID 44 (T): CB 69.700 69.700 70.529 -0.829 RESID 44 (T): H 8.710 8.710 8.563 0.147 RESID 45 (Y): N 125.400 125.400 126.922 -1.522 RESID 45 (Y): C 173.800 173.800 175.179 -1.379 RESID 45 (Y): CA 55.400 55.400 56.688 -1.288 RESID 45 (Y): CB 40.700 40.700 40.670 0.030 RESID 45 (Y): H 8.080 8.080 8.847 -0.767 RESID 46 (T): N 117.200 117.200 120.184 -2.984 RESID 46 (T): C 171.600 171.600 172.777 -1.177 RESID 46 (T): CA 58.500 58.500 60.888 -2.388 RESID 46 (T): CB 71.100 71.100 71.750 -0.650 RESID 46 (T): H 8.500 8.500 8.810 -0.310 RESID 47 (E): N 111.600 111.600 124.111 -12.511 RESID 47 (E): CA 54.100 54.100 54.421 -0.321 RESID 47 (E): CB 32.100 32.100 33.896 -1.796 RESID 47 (E): H 8.130 8.130 8.906 -0.776 RESID 48 (K): CA 55.900 55.900 55.340 0.560 RESID 49 (S): N 123.300 123.300 120.786 2.514 RESID 49 (S): C 174.100 174.100 174.363 -0.263 RESID 49 (S): CA 58.000 58.000 57.663 0.338 RESID 49 (S): CB 63.700 63.700 64.981 -1.280 RESID 49 (S): H 8.880 8.880 8.607 0.273 RESID 50 (R): N 123.700 123.700 124.006 -0.306 RESID 50 (R): C 176.100 176.100 175.186 0.914 RESID 50 (R): CA 55.900 55.900 56.249 -0.349 RESID 50 (R): CB 30.600 30.600 32.325 -1.725 RESID 50 (R): H 8.530 8.530 8.525 0.005 RESID 51 (T): N 115.100 115.100 119.808 -4.708 RESID 51 (T): C 174.400 174.400 173.415 0.985 RESID 51 (T): CA 61.100 61.100 61.747 -0.647 RESID 51 (T): CB 69.200 69.200 70.294 -1.094 RESID 51 (T): H 8.200 8.200 8.341 -0.141 RESID 52 (A): N 126.300 126.300 128.192 -1.892 RESID 52 (A): C 178.100 178.100 177.545 0.555 RESID 52 (A): CA 52.000 52.000 50.971 1.029 RESID 52 (A): CB 18.800 18.800 21.445 -2.645 RESID 52 (A): H 8.400 8.400 8.339 0.061 RESID 53 (S): N 115.000 115.000 116.700 -1.700 RESID 53 (S): C 174.800 174.800 175.634 -0.834 RESID 53 (S): CA 58.500 58.500 60.533 -2.033 RESID 53 (S): CB 62.500 62.500 63.203 -0.703 RESID 53 (S): H 8.260 8.260 8.693 -0.433 RESID 54 (S): N 116.700 116.700 115.494 1.206 RESID 54 (S): C 175.000 175.000 175.233 -0.233 RESID 54 (S): CA 58.300 58.300 59.534 -1.234 RESID 54 (S): CB 62.700 62.700 63.437 -0.737 RESID 54 (S): H 8.020 8.020 8.097 -0.077 RESID 55 (G): N 110.700 110.700 109.059 1.641 RESID 55 (G): C 173.700 173.700 173.221 0.479 RESID 55 (G): CA 44.700 44.700 44.677 0.023 RESID 55 (G): H 8.180 8.180 7.562 0.618 RESID 56 (D): N 120.500 120.500 120.900 -0.400 RESID 56 (D): C 175.500 175.500 175.628 -0.128 RESID 56 (D): CA 53.700 53.700 54.231 -0.531 RESID 56 (D): CB 40.500 40.500 41.356 -0.856 RESID 56 (D): H 7.840 7.840 8.060 -0.220 RESID 57 (Y): N 120.800 120.800 120.070 0.730 RESID 57 (Y): C 175.500 175.500 176.008 -0.508 RESID 57 (Y): CA 57.100 57.100 57.526 -0.426 RESID 57 (Y): CB 37.900 37.900 40.548 -2.648 RESID 57 (Y): H 8.070 8.070 8.475 -0.405 RESID 58 (N): N 121.200 121.200 122.270 -1.070 RESID 58 (N): C 173.900 173.900 174.387 -0.487 RESID 58 (N): CA 52.500 52.500 52.374 0.126 RESID 58 (N): CB 39.100 39.100 41.029 -1.929 RESID 58 (N): H 8.190 8.190 8.722 -0.532 RESID 59 (K): N 120.700 120.700 124.820 -4.120 RESID 59 (K): C 171.600 171.600 174.961 -3.361 RESID 59 (K): CA 55.200 55.200 55.791 -0.591 RESID 59 (K): CB 33.800 33.800 33.380 0.420 RESID 59 (K): H 8.110 8.110 8.409 -0.299 RESID 60 (N): N 122.100 122.100 123.248 -1.148 RESID 60 (N): C 175.200 175.200 174.300 0.900 RESID 60 (N): CA 51.800 51.800 52.058 -0.258 RESID 60 (N): CB 39.800 39.800 42.460 -2.660 RESID 60 (N): H 8.270 8.270 8.730 -0.460 RESID 61 (Q): N 119.800 119.800 119.903 -0.103 RESID 61 (Q): C 173.400 173.400 173.301 0.099 RESID 61 (Q): CA 54.400 54.400 54.447 -0.047 RESID 61 (Q): CB 34.900 34.900 32.874 2.026 RESID 61 (Q): H 8.470 8.470 8.679 -0.209 RESID 62 (Y): N 122.900 122.900 123.691 -0.791 RESID 62 (Y): C 171.500 171.500 173.113 -1.613 RESID 62 (Y): CA 56.400 56.400 56.220 0.180 RESID 62 (Y): CB 39.800 39.800 42.482 -2.682 RESID 62 (Y): H 8.550 8.550 8.151 0.399 RESID 63 (Y): N 123.100 123.100 124.715 -1.615 RESID 63 (Y): C 174.000 174.000 174.629 -0.629 RESID 63 (Y): CA 54.300 54.300 55.242 -0.942 RESID 63 (Y): CB 41.400 41.400 42.221 -0.821 RESID 63 (Y): H 8.270 8.270 8.123 0.147 RESID 64 (G): N 106.200 106.200 108.948 -2.748 RESID 64 (G): C 174.200 174.200 172.109 2.091 RESID 64 (G): CA 44.200 44.200 44.086 0.114 RESID 64 (G): H 8.580 8.580 8.529 0.051 RESID 65 (I): N 127.900 127.900 124.581 3.319 RESID 65 (I): C 174.400 174.400 174.686 -0.286 RESID 65 (I): CA 59.700 59.700 60.181 -0.480 RESID 65 (I): CB 39.300 39.300 40.538 -1.238 RESID 65 (I): H 8.940 8.940 8.505 0.435 RESID 66 (T): N 115.300 115.300 121.549 -6.249 RESID 66 (T): C 172.500 172.500 172.435 0.065 RESID 66 (T): CA 58.400 58.400 59.926 -1.526 RESID 66 (T): CB 72.900 72.900 71.155 1.745 RESID 66 (T): H 8.750 8.750 8.024 0.726 RESID 67 (A): N 119.100 119.100 124.866 -5.766 RESID 67 (A): C 176.500 176.500 175.025 1.475 RESID 67 (A): CA 51.400 51.400 50.486 0.914 RESID 67 (A): CB 22.100 22.100 22.916 -0.816 RESID 67 (A): H 9.240 9.240 8.388 0.852 RESID 68 (G): N 104.300 104.300 106.760 -2.460 RESID 68 (G): CA 45.600 45.600 43.317 2.283 RESID 68 (G): H 8.830 8.830 8.104 0.726 RESID 69 (P): CA 61.000 61.000 62.137 -1.137 RESID 69 (P): CB 32.600 32.600 33.322 -0.722 RESID 70 (A): N 120.000 120.000 121.224 -1.224 RESID 70 (A): C 175.200 175.200 176.276 -1.076 RESID 70 (A): CA 49.300 49.300 50.188 -0.888 RESID 70 (A): CB 20.800 20.800 21.662 -0.862 RESID 70 (A): H 7.760 7.760 7.751 0.009 RESID 71 (Y): N 125.400 125.400 118.874 6.526 RESID 71 (Y): C 173.900 173.900 174.616 -0.716 RESID 71 (Y): CA 55.700 55.700 57.054 -1.354 RESID 71 (Y): CB 41.500 41.500 41.828 -0.328 RESID 71 (Y): H 9.640 9.640 8.713 0.927 RESID 72 (R): N 131.000 131.000 126.765 4.235 RESID 72 (R): C 173.900 173.900 174.704 -0.804 RESID 72 (R): CA 55.700 55.700 55.573 0.127 RESID 72 (R): CB 29.300 29.300 30.917 -1.617 RESID 72 (R): H 8.780 8.780 8.780 0.000 RESID 73 (I): N 129.200 129.200 123.543 5.657 RESID 73 (I): C 176.200 176.200 174.438 1.762 RESID 73 (I): CA 62.500 62.500 60.214 2.286 RESID 73 (I): H 8.380 8.380 8.477 -0.097 RESID 74 (N): N 114.600 114.600 124.648 -10.048 RESID 74 (N): C 174.600 174.600 175.775 -1.175 RESID 74 (N): CA 51.600 51.600 53.656 -2.056 RESID 74 (N): CB 36.700 36.700 38.694 -1.994 RESID 74 (N): H 7.870 7.870 8.688 -0.818 RESID 75 (D): N 113.700 113.700 121.516 -7.816 RESID 75 (D): C 175.500 175.500 177.513 -2.013 RESID 75 (D): CA 56.400 56.400 56.270 0.130 RESID 75 (D): CB 39.500 39.500 40.592 -1.092 RESID 75 (D): H 8.270 8.270 8.800 -0.530 RESID 76 (W): N 113.500 113.500 119.337 -5.837 RESID 76 (W): C 176.100 176.100 176.269 -0.169 RESID 76 (W): CA 55.500 55.500 58.306 -2.806 RESID 76 (W): H 7.960 7.960 7.607 0.353 RESID 77 (A): N 124.400 124.400 117.126 7.274 RESID 77 (A): C 175.300 175.300 175.003 0.297 RESID 77 (A): CA 51.600 51.600 51.111 0.489 RESID 77 (A): CB 21.200 21.200 21.711 -0.511 RESID 77 (A): H 7.670 7.670 7.746 -0.076 RESID 78 (S): N 113.500 113.500 115.204 -1.704 RESID 78 (S): C 176.100 176.100 172.820 3.280 RESID 78 (S): CA 57.000 57.000 56.872 0.128 RESID 78 (S): CB 64.900 64.900 66.064 -1.164 RESID 78 (S): H 8.010 8.010 8.525 -0.515 RESID 79 (I): N 120.000 120.000 120.105 -0.105 RESID 79 (I): C 172.300 172.300 174.258 -1.958 RESID 79 (I): CA 58.000 58.000 59.996 -1.996 RESID 79 (I): CB 41.900 41.900 42.217 -0.317 RESID 79 (I): H 8.950 8.950 7.951 0.999 RESID 80 (Y): N 119.800 119.800 121.418 -1.618 RESID 80 (Y): C 172.900 172.900 175.353 -2.453 RESID 80 (Y): CA 55.500 55.500 56.279 -0.779 RESID 80 (Y): CB 40.900 40.900 42.675 -1.775 RESID 80 (Y): H 8.220 8.220 8.730 -0.510 RESID 81 (G): N 105.500 105.500 108.418 -2.918 RESID 81 (G): C 170.700 170.700 172.231 -1.531 RESID 81 (G): CA 43.800 43.800 44.282 -0.482 RESID 81 (G): H 7.970 7.970 8.441 -0.471 RESID 82 (V): N 110.800 110.800 117.839 -7.039 RESID 82 (V): C 174.200 174.200 174.109 0.091 RESID 82 (V): CA 57.900 57.900 59.725 -1.825 RESID 82 (V): CB 35.100 35.100 35.528 -0.428 RESID 82 (V): H 8.430 8.430 8.759 -0.329 RESID 83 (V): N 112.800 112.800 119.813 -7.013 RESID 83 (V): C 174.500 174.500 175.183 -0.683 RESID 83 (V): CA 58.700 58.700 60.383 -1.683 RESID 83 (V): H 8.820 8.820 8.324 0.496 RESID 84 (G): N 108.200 108.200 110.357 -2.157 RESID 84 (G): C 171.200 171.200 171.828 -0.628 RESID 84 (G): CA 46.400 46.400 45.553 0.847 RESID 84 (G): H 8.450 8.450 8.684 -0.234 RESID 85 (V): N 121.700 121.700 118.629 3.071 RESID 85 (V): C 172.400 172.400 174.456 -2.056 RESID 85 (V): CA 59.100 59.100 59.694 -0.594 RESID 85 (V): CB 35.600 35.600 35.376 0.224 RESID 85 (V): H 8.730 8.730 8.205 0.525 RESID 86 (G): N 113.200 113.200 111.902 1.298 RESID 86 (G): C 171.900 171.900 171.432 0.468 RESID 86 (G): CA 43.000 43.000 43.592 -0.592 RESID 86 (G): H 8.850 8.850 8.196 0.654 RESID 87 (Y): N 122.800 122.800 119.102 3.698 RESID 87 (Y): C 173.600 173.600 174.814 -1.214 RESID 87 (Y): CA 55.400 55.400 55.704 -0.304 RESID 87 (Y): CB 42.300 42.300 42.831 -0.532 RESID 87 (Y): H 9.040 9.040 8.186 0.854 RESID 88 (G): N 111.800 111.800 108.745 3.055 RESID 88 (G): C 174.100 174.100 172.381 1.719 RESID 88 (G): CA 44.100 44.100 44.115 -0.015 RESID 88 (G): H 7.890 7.890 9.169 -1.279 RESID 89 (K): N 106.400 106.400 124.194 -17.794 RESID 89 (K): CA 54.300 54.300 54.922 -0.622 RESID 89 (K): H 8.610 8.610 8.636 -0.026 RESID 90 (F): CA 54.900 54.900 55.122 -0.222 RESID 91 (Q): N 121.600 121.600 120.307 1.293 RESID 91 (Q): C 175.900 175.900 175.058 0.842 RESID 91 (Q): CA 55.000 55.000 57.056 -2.056 RESID 91 (Q): CB 29.500 29.500 29.345 0.155 RESID 91 (Q): H 8.270 8.270 8.611 -0.341 RESID 92 (T): N 116.500 116.500 120.354 -3.854 RESID 92 (T): C 174.400 174.400 173.810 0.590 RESID 92 (T): CA 60.600 60.600 61.067 -0.467 RESID 92 (T): CB 69.100 69.100 70.263 -1.163 RESID 92 (T): H 8.400 8.400 8.370 0.030 RESID 93 (T): N 115.600 115.600 119.493 -3.893 RESID 93 (T): C 174.400 174.400 173.632 0.768 RESID 93 (T): CA 61.300 61.300 61.285 0.014 RESID 93 (T): CB 68.700 68.700 70.127 -1.427 RESID 93 (T): H 8.040 8.040 8.211 -0.171 RESID 94 (E): N 122.800 122.800 123.676 -0.876 RESID 94 (E): C 175.500 175.500 175.322 0.178 RESID 94 (E): CA 56.500 56.500 56.583 -0.083 RESID 94 (E): CB 29.100 29.100 29.847 -0.747 RESID 94 (E): H 8.290 8.290 8.667 -0.377 RESID 95 (Y): N 119.700 119.700 125.986 -6.286 RESID 95 (Y): CA 55.100 55.100 54.888 0.212 RESID 95 (Y): CB 37.600 37.600 39.116 -1.516 RESID 95 (Y): H 7.850 7.850 8.152 -0.302 RESID 96 (P): CA 63.400 63.400 62.921 0.479 RESID 96 (P): CB 30.900 30.900 32.606 -1.706 RESID 97 (T): N 112.000 112.000 113.321 -1.321 RESID 97 (T): C 174.100 174.100 174.068 0.032 RESID 97 (T): CA 61.600 61.600 62.699 -1.099 RESID 97 (T): CB 68.800 68.800 69.122 -0.322 RESID 97 (T): H 7.880 7.880 8.328 -0.448 RESID 98 (Y): N 121.600 121.600 126.296 -4.696 RESID 98 (Y): C 175.000 175.000 174.332 0.668 RESID 98 (Y): CA 57.200 57.200 57.322 -0.122 RESID 98 (Y): CB 37.800 37.800 41.460 -3.660 RESID 98 (Y): H 7.940 7.940 8.502 -0.562 RESID 99 (K): N 122.800 122.800 124.351 -1.551 RESID 99 (K): C 175.800 175.800 175.325 0.475 RESID 99 (K): CA 55.600 55.600 56.803 -1.203 RESID 99 (K): CB 32.100 32.100 32.546 -0.446 RESID 99 (K): H 7.990 7.990 7.590 0.401 RESID 101 (D): N 122.400 122.400 122.545 -0.145 RESID 101 (D): C 175.900 175.900 176.202 -0.302 RESID 101 (D): CA 53.700 53.700 54.663 -0.963 RESID 101 (D): CB 40.700 40.700 41.315 -0.615 RESID 101 (D): H 8.360 8.360 8.578 -0.218 RESID 102 (T): N 115.300 115.300 119.036 -3.736 RESID 102 (T): C 173.600 173.600 174.019 -0.419 RESID 102 (T): CA 61.300 61.300 61.429 -0.129 RESID 102 (T): CB 69.200 69.200 71.532 -2.332 RESID 102 (T): H 8.270 8.270 8.407 -0.137 RESID 104 (D): N 121.400 121.400 122.855 -1.455 RESID 104 (D): C 172.900 172.900 174.881 -1.981 RESID 104 (D): CA 53.400 53.400 53.997 -0.597 RESID 104 (D): CB 43.000 43.000 42.792 0.208 RESID 104 (D): H 8.140 8.140 8.299 -0.159 RESID 105 (Y): N 116.000 116.000 119.260 -3.260 RESID 105 (Y): C 176.100 176.100 174.219 1.881 RESID 105 (Y): CA 55.800 55.800 55.361 0.439 RESID 105 (Y): CB 41.200 41.200 42.024 -0.824 RESID 105 (Y): H 8.360 8.360 8.204 0.156 RESID 106 (G): N 107.800 107.800 107.544 0.256 RESID 106 (G): C 172.100 172.100 171.513 0.587 RESID 106 (G): CA 44.200 44.200 44.688 -0.488 RESID 106 (G): H 9.030 9.030 8.148 0.882 RESID 107 (F): N 120.500 120.500 118.175 2.325 RESID 107 (F): C 175.300 175.300 174.925 0.375 RESID 107 (F): CA 57.300 57.300 56.358 0.942 RESID 107 (F): CB 40.000 40.000 42.753 -2.753 RESID 107 (F): H 8.720 8.720 8.063 0.657 RESID 108 (S): N 121.500 121.500 116.059 5.441 RESID 108 (S): C 171.500 171.500 172.916 -1.416 RESID 108 (S): CA 55.900 55.900 57.509 -1.609 RESID 108 (S): CB 65.500 65.500 66.608 -1.108 RESID 108 (S): H 7.880 7.880 8.758 -0.878 RESID 109 (Y): N 117.900 117.900 118.574 -0.674 RESID 109 (Y): C 173.100 173.100 173.467 -0.367 RESID 109 (Y): CA 55.100 55.100 56.109 -1.009 RESID 109 (Y): CB 39.500 39.500 41.574 -2.074 RESID 109 (Y): H 8.510 8.510 8.603 -0.093 RESID 110 (G): N 105.900 105.900 105.833 0.067 RESID 110 (G): C 171.400 171.400 171.464 -0.064 RESID 110 (G): CA 45.800 45.800 45.901 -0.101 RESID 110 (G): H 8.810 8.810 8.360 0.450 RESID 111 (A): N 118.900 118.900 120.496 -1.596 RESID 111 (A): C 174.400 174.400 175.177 -0.777 RESID 111 (A): CA 50.700 50.700 50.784 -0.084 RESID 111 (A): CB 21.800 21.800 22.905 -1.105 RESID 111 (A): H 8.140 8.140 7.858 0.282 RESID 112 (G): N 105.500 105.500 106.411 -0.911 RESID 112 (G): C 169.600 169.600 171.769 -2.169 RESID 112 (G): CA 44.900 44.900 44.607 0.293 RESID 112 (G): H 7.640 7.640 8.581 -0.941 RESID 113 (L): N 115.900 115.900 119.589 -3.689 RESID 113 (L): C 174.800 174.800 175.959 -1.159 RESID 113 (L): CA 52.300 52.300 54.075 -1.775 RESID 113 (L): CB 46.200 46.200 46.375 -0.175 RESID 113 (L): H 8.830 8.830 8.662 0.168 RESID 114 (Q): N 115.500 115.500 118.914 -3.414 RESID 114 (Q): C 176.500 176.500 175.016 1.484 RESID 114 (Q): CA 53.400 53.400 54.120 -0.720 RESID 114 (Q): CB 32.900 32.900 30.913 1.987 RESID 114 (Q): H 7.780 7.780 8.282 -0.502 RESID 115 (F): N 126.100 126.100 123.012 3.088 RESID 115 (F): C 175.300 175.300 173.823 1.477 RESID 115 (F): CA 54.800 54.800 56.627 -1.827 RESID 115 (F): CB 42.800 42.800 43.282 -0.482 RESID 115 (F): H 9.630 9.630 8.904 0.726 RESID 116 (N): N 119.800 119.800 121.059 -1.259 RESID 116 (N): CA 50.900 50.900 49.827 1.073 RESID 116 (N): CB 40.400 40.400 38.468 1.932 RESID 116 (N): H 9.430 9.430 7.676 1.754 RESID 117 (P): CA 63.700 63.700 65.373 -1.673 RESID 118 (M): N 110.600 110.600 116.168 -5.568 RESID 118 (M): C 170.200 170.200 177.284 -7.084 RESID 118 (M): CA 53.800 53.800 56.506 -2.706 RESID 118 (M): CB 35.600 35.600 32.345 3.255 RESID 118 (M): H 7.240 7.240 8.386 -1.146 RESID 119 (E): N 120.000 120.000 117.242 2.758 RESID 119 (E): C 176.500 176.500 175.905 0.595 RESID 119 (E): CA 58.900 58.900 57.837 1.063 RESID 119 (E): CB 28.200 28.200 29.575 -1.375 RESID 119 (E): H 8.950 8.950 8.544 0.406 RESID 120 (N): N 112.000 112.000 119.901 -7.901 RESID 120 (N): C 174.500 174.500 174.511 -0.011 RESID 120 (N): CA 53.000 53.000 53.745 -0.745 RESID 120 (N): CB 38.300 38.300 38.749 -0.449 RESID 120 (N): H 8.300 8.300 8.505 -0.205 RESID 121 (V): N 118.000 118.000 119.016 -1.016 RESID 121 (V): C 174.400 174.400 173.450 0.950 RESID 121 (V): CA 60.300 60.300 60.556 -0.257 RESID 121 (V): CB 34.900 34.900 34.933 -0.033 RESID 121 (V): H 7.540 7.540 7.398 0.142 RESID 122 (A): N 126.100 126.100 130.048 -3.948 RESID 122 (A): C 174.900 174.900 175.233 -0.333 RESID 122 (A): CA 49.300 49.300 49.824 -0.524 RESID 122 (A): CB 22.800 22.800 22.216 0.584 RESID 122 (A): H 8.130 8.130 8.428 -0.298 RESID 123 (L): N 119.800 119.800 124.424 -4.624 RESID 123 (L): C 174.300 174.300 174.937 -0.637 RESID 123 (L): CA 53.200 53.200 53.770 -0.570 RESID 123 (L): CB 43.900 43.900 46.250 -2.350 RESID 123 (L): H 8.890 8.890 8.433 0.457 RESID 124 (D): N 126.600 126.600 123.925 2.675 RESID 124 (D): C 171.900 171.900 174.561 -2.661 RESID 124 (D): CA 53.500 53.500 52.200 1.300 RESID 124 (D): CB 47.000 47.000 43.707 3.293 RESID 124 (D): H 8.480 8.480 8.426 0.054 RESID 125 (F): N 123.000 123.000 120.722 2.278 RESID 125 (F): C 173.800 173.800 174.636 -0.836 RESID 125 (F): CA 55.300 55.300 56.720 -1.420 RESID 125 (F): CB 42.300 42.300 43.043 -0.743 RESID 125 (F): H 8.590 8.590 8.208 0.382 RESID 126 (S): N 118.700 118.700 115.501 3.199 RESID 126 (S): C 171.300 171.300 172.618 -1.318 RESID 126 (S): CA 57.800 57.800 57.121 0.679 RESID 126 (S): CB 66.600 66.600 66.720 -0.120 RESID 126 (S): H 9.280 9.280 8.275 1.005 RESID 127 (Y): N 117.900 117.900 120.700 -2.800 RESID 127 (Y): C 174.100 174.100 174.416 -0.316 RESID 127 (Y): CA 54.800 54.800 57.262 -2.462 RESID 127 (Y): CB 42.200 42.200 39.472 2.728 RESID 127 (Y): H 8.390 8.390 8.448 -0.058 RESID 128 (E): N 129.900 129.900 123.258 6.642 RESID 128 (E): C 172.200 172.200 175.062 -2.862 RESID 128 (E): CA 53.700 53.700 54.198 -0.498 RESID 128 (E): CB 33.400 33.400 33.225 0.175 RESID 128 (E): H 8.430 8.430 8.130 0.300 RESID 129 (Q): N 127.300 127.300 125.799 1.501 RESID 129 (Q): C 173.600 173.600 174.165 -0.565 RESID 129 (Q): CA 53.000 53.000 54.352 -1.352 RESID 129 (Q): CB 31.000 31.000 33.194 -2.194 RESID 129 (Q): H 9.160 9.160 8.309 0.851 RESID 130 (S): N 118.300 118.300 116.725 1.575 RESID 130 (S): C 173.700 173.700 172.346 1.354 RESID 130 (S): CA 56.100 56.100 56.993 -0.893 RESID 130 (S): CB 65.800 65.800 66.400 -0.600 RESID 130 (S): H 8.410 8.410 8.588 -0.178 RESID 131 (R): N 126.500 126.500 127.088 -0.588 RESID 131 (R): C 174.600 174.600 174.327 0.273 RESID 131 (R): CA 54.900 54.900 55.067 -0.167 RESID 131 (R): CB 30.600 30.600 33.113 -2.513 RESID 131 (R): H 7.610 7.610 8.554 -0.944 RESID 132 (I): N 129.200 129.200 128.076 1.124 RESID 132 (I): C 175.200 175.200 175.324 -0.124 RESID 132 (I): CA 58.600 58.600 60.027 -1.427 RESID 132 (I): CB 38.300 38.300 39.390 -1.090 RESID 132 (I): H 8.680 8.680 8.455 0.225 RESID 133 (R): N 126.800 126.800 128.478 -1.678 RESID 133 (R): CA 57.700 57.700 57.322 0.378 RESID 133 (R): CB 27.200 27.200 28.513 -1.313 RESID 133 (R): H 9.310 9.310 9.031 0.279 RESID 135 (V): N 124.000 124.000 122.497 1.503 RESID 135 (V): C 174.500 174.500 174.470 0.030 RESID 135 (V): CA 61.400 61.400 61.712 -0.312 RESID 135 (V): CB 32.200 32.200 33.773 -1.573 RESID 135 (V): H 8.130 8.130 7.352 0.778 RESID 136 (D): N 127.200 127.200 127.791 -0.591 RESID 136 (D): C 175.000 175.000 175.214 -0.214 RESID 136 (D): CA 53.700 53.700 54.080 -0.380 RESID 136 (D): CB 40.800 40.800 42.985 -2.185 RESID 136 (D): H 8.070 8.070 8.114 -0.044 RESID 137 (V): N 124.400 124.400 123.330 1.070 RESID 137 (V): C 174.800 174.800 174.960 -0.160 RESID 137 (V): CA 60.200 60.200 60.337 -0.137 RESID 137 (V): CB 32.400 32.400 34.891 -2.491 RESID 137 (V): H 8.680 8.680 8.371 0.309 RESID 138 (G): N 117.600 117.600 113.872 3.728 RESID 138 (G): C 172.700 172.700 172.539 0.161 RESID 138 (G): CA 44.300 44.300 44.013 0.287 RESID 138 (G): H 8.270 8.270 8.619 -0.349 RESID 139 (T): N 123.800 123.800 122.881 0.919 RESID 139 (T): C 172.000 172.000 173.163 -1.163 RESID 139 (T): CA 60.600 60.600 61.313 -0.713 RESID 139 (T): CB 69.600 69.600 71.751 -2.151 RESID 139 (T): H 8.680 8.680 8.240 0.440 RESID 140 (W): N 126.300 126.300 126.765 -0.465 RESID 140 (W): C 175.300 175.300 175.479 -0.179 RESID 140 (W): CA 55.700 55.700 56.295 -0.595 RESID 140 (W): CB 32.200 32.200 31.146 1.054 RESID 140 (W): H 8.370 8.370 8.287 0.083 RESID 141 (I): N 122.700 122.700 116.479 6.221 RESID 141 (I): C 174.700 174.700 174.076 0.624 RESID 141 (I): CA 60.000 60.000 59.054 0.946 RESID 141 (I): CB 40.300 40.300 41.727 -1.427 RESID 141 (I): H 8.870 8.870 7.884 0.986 RESID 142 (A): N 127.300 127.300 125.201 2.099 RESID 142 (A): C 175.600 175.600 175.693 -0.093 RESID 142 (A): CA 50.300 50.300 50.442 -0.142 RESID 142 (A): CB 21.700 21.700 22.666 -0.966 RESID 142 (A): H 8.160 8.160 8.018 0.142 RESID 143 (G): N 108.500 108.500 107.684 0.816 RESID 143 (G): C 172.000 172.000 171.466 0.534 RESID 143 (G): CA 44.900 44.900 45.197 -0.297 RESID 143 (G): H 9.470 9.470 7.864 1.606 RESID 144 (V): N 113.500 113.500 114.627 -1.127 RESID 144 (V): C 173.700 173.700 174.460 -0.760 RESID 144 (V): CA 57.900 57.900 58.506 -0.606 RESID 144 (V): CB 35.300 35.300 35.080 0.220 RESID 144 (V): H 8.630 8.630 8.214 0.416 RESID 145 (G): N 107.400 107.400 109.439 -2.039 RESID 145 (G): C 171.300 171.300 171.582 -0.282 RESID 145 (G): CA 46.000 46.000 44.054 1.946 RESID 145 (G): H 8.400 8.400 8.202 0.198 RESID 146 (Y): N 119.200 119.200 121.420 -2.220 RESID 146 (Y): C 172.400 172.400 173.735 -1.335 RESID 146 (Y): CA 55.000 55.000 57.104 -2.104 RESID 146 (Y): CB 42.900 42.900 42.918 -0.018 RESID 146 (Y): H 8.040 8.040 8.781 -0.741 RESID 147 (R): N 125.800 125.800 124.358 1.442 RESID 147 (R): C 174.200 174.200 174.227 -0.027 RESID 147 (R): CA 53.100 53.100 54.417 -1.317 RESID 147 (R): CB 32.400 32.400 32.907 -0.507 RESID 147 (R): H 7.720 7.720 8.014 -0.294 N HA C CA CB H RESID 3 (S): -0.815 ----- 2.495 -0.448 -0.277 0.403 RESID 4 (T): -6.126 ----- 1.717 -0.674 -1.042 0.332 RESID 5 (V): 3.384 ----- -0.106 -1.019 -0.786 0.086 RESID 6 (T): -5.555 ----- 0.096 -1.459 -0.360 0.704 RESID 7 (G): -4.599 ----- 0.615 0.090 ----- 0.372 RESID 8 (G): -1.058 ----- 1.813 1.211 ----- 1.692 RESID 9 (Y): 0.142 ----- -0.743 0.516 -2.238 0.045 RESID 10 (A): -0.456 ----- -0.789 -1.902 -0.804 -1.214 RESID 11 (Q): -1.110 ----- -0.020 -0.604 -0.569 -0.122 RESID 12 (S): 5.034 ----- -0.817 -0.654 -2.021 0.364 RESID 13 (D): -1.047 ----- -0.040 -0.809 -2.066 0.441 RESID 14 (A): 2.003 ----- -0.503 -0.675 -0.515 0.434 RESID 15 (Q): -2.259 ----- -0.192 1.470 -1.014 -0.158 RESID 16 (G): 0.867 ----- 1.221 -0.352 ----- -0.199 RESID 17 (Q): -0.189 ----- 1.255 0.482 -2.252 0.173 RESID 18 (M): -5.053 ----- 0.061 0.449 0.091 -0.116 RESID 19 (N): -3.912 ----- 1.783 -0.945 -1.473 -0.280 RESID 20 (K): -0.324 ----- 1.143 0.364 -4.081 -0.165 RESID 21 (M): 0.601 ----- 0.215 0.140 -3.264 0.171 RESID 22 (G): 3.517 ----- 2.878 -0.672 ----- 0.156 RESID 23 (G): 1.380 ----- 1.146 1.465 ----- 0.190 RESID 24 (F): 2.984 ----- -3.863 -1.367 -0.804 0.746 RESID 25 (N): -3.242 ----- -1.798 -1.172 0.118 0.712 RESID 26 (L): 2.910 ----- -0.200 -0.859 1.217 0.961 RESID 27 (K): -2.390 ----- -0.898 0.676 -0.302 0.769 RESID 28 (Y): 0.144 ----- -2.433 -1.366 -0.232 -0.194 RESID 29 (R): 8.028 ----- -1.906 -1.106 0.064 0.506 RESID 30 (Y): 2.949 ----- 0.239 -0.590 -0.173 0.713 RESID 31 (E): 6.811 ----- -0.509 -0.249 -2.027 -0.807 RESID 32 (E): -4.107 ----- 0.289 -1.069 -1.466 0.186 RESID 33 (D): -3.815 ----- 0.191 -1.185 -0.960 -0.114 RESID 34 (N): -1.824 ----- -0.530 -0.128 -1.675 -0.170 RESID 35 (S): -2.329 ----- ----- -2.046 0.500 -0.844 RESID 36 (P): ----- ----- ----- -0.322 -1.149 ----- RESID 37 (L): -1.468 ----- -0.639 -0.316 -2.095 -0.282 RESID 38 (G): 5.651 ----- -0.536 -0.401 ----- 0.464 RESID 39 (V): -10.110 ----- -3.057 -2.461 0.654 0.208 RESID 40 (I): -1.359 ----- -3.542 -1.133 2.285 0.675 RESID 41 (G): -2.014 ----- -0.241 -0.856 ----- 0.400 RESID 42 (S): -3.197 ----- -0.860 0.116 -3.050 1.023 RESID 43 (F): 3.807 ----- -2.888 -0.549 0.920 0.525 RESID 44 (T): 6.320 ----- -2.179 -1.757 -0.829 0.147 RESID 45 (Y): -1.522 ----- -1.379 -1.288 0.030 -0.767 RESID 46 (T): -2.984 ----- -1.177 -2.388 -0.650 -0.310 RESID 47 (E): -12.511 ----- ----- -0.321 -1.796 -0.776 RESID 48 (K): ----- ----- ----- 0.560 ----- ----- RESID 49 (S): 2.514 ----- -0.263 0.338 -1.280 0.273 RESID 50 (R): -0.306 ----- 0.914 -0.349 -1.725 0.005 RESID 51 (T): -4.708 ----- 0.985 -0.647 -1.094 -0.141 RESID 52 (A): -1.892 ----- 0.555 1.029 -2.645 0.061 RESID 53 (S): -1.700 ----- -0.834 -2.033 -0.703 -0.433 RESID 54 (S): 1.206 ----- -0.233 -1.234 -0.737 -0.077 RESID 55 (G): 1.641 ----- 0.479 0.023 ----- 0.618 RESID 56 (D): -0.400 ----- -0.128 -0.531 -0.856 -0.220 RESID 57 (Y): 0.730 ----- -0.508 -0.426 -2.648 -0.405 RESID 58 (N): -1.070 ----- -0.487 0.126 -1.929 -0.532 RESID 59 (K): -4.120 ----- -3.361 -0.591 0.420 -0.299 RESID 60 (N): -1.148 ----- 0.900 -0.258 -2.660 -0.460 RESID 61 (Q): -0.103 ----- 0.099 -0.047 2.026 -0.209 RESID 62 (Y): -0.791 ----- -1.613 0.180 -2.682 0.399 RESID 63 (Y): -1.615 ----- -0.629 -0.942 -0.821 0.147 RESID 64 (G): -2.748 ----- 2.091 0.114 ----- 0.051 RESID 65 (I): 3.319 ----- -0.286 -0.480 -1.238 0.435 RESID 66 (T): -6.249 ----- 0.065 -1.526 1.745 0.726 RESID 67 (A): -5.766 ----- 1.475 0.914 -0.816 0.852 RESID 68 (G): -2.460 ----- ----- 2.283 ----- 0.726 RESID 69 (P): ----- ----- ----- -1.137 -0.722 ----- RESID 70 (A): -1.224 ----- -1.076 -0.888 -0.862 0.009 RESID 71 (Y): 6.526 ----- -0.716 -1.354 -0.328 0.927 RESID 72 (R): 4.235 ----- -0.804 0.127 -1.617 0.000 RESID 73 (I): 5.657 ----- 1.762 2.286 ----- -0.097 RESID 74 (N): -10.048 ----- -1.175 -2.056 -1.994 -0.818 RESID 75 (D): -7.816 ----- -2.013 0.130 -1.092 -0.530 RESID 76 (W): -5.837 ----- -0.169 -2.806 ----- 0.353 RESID 77 (A): 7.274 ----- 0.297 0.489 -0.511 -0.076 RESID 78 (S): -1.704 ----- 3.280 0.128 -1.164 -0.515 RESID 79 (I): -0.105 ----- -1.958 -1.996 -0.317 0.999 RESID 80 (Y): -1.618 ----- -2.453 -0.779 -1.775 -0.510 RESID 81 (G): -2.918 ----- -1.531 -0.482 ----- -0.471 RESID 82 (V): -7.039 ----- 0.091 -1.825 -0.428 -0.329 RESID 83 (V): -7.013 ----- -0.683 -1.683 ----- 0.496 RESID 84 (G): -2.157 ----- -0.628 0.847 ----- -0.234 RESID 85 (V): 3.071 ----- -2.056 -0.594 0.224 0.525 RESID 86 (G): 1.298 ----- 0.468 -0.592 ----- 0.654 RESID 87 (Y): 3.698 ----- -1.214 -0.304 -0.532 0.854 RESID 88 (G): 3.055 ----- 1.719 -0.015 ----- -1.279 RESID 89 (K): -17.794 ----- ----- -0.622 ----- -0.026 RESID 90 (F): ----- ----- ----- -0.222 ----- ----- RESID 91 (Q): 1.293 ----- 0.842 -2.056 0.155 -0.341 RESID 92 (T): -3.854 ----- 0.590 -0.467 -1.163 0.030 RESID 93 (T): -3.893 ----- 0.768 0.014 -1.427 -0.171 RESID 94 (E): -0.876 ----- 0.178 -0.083 -0.747 -0.377 RESID 95 (Y): -6.286 ----- ----- 0.212 -1.516 -0.302 RESID 96 (P): ----- ----- ----- 0.479 -1.706 ----- RESID 97 (T): -1.321 ----- 0.032 -1.099 -0.322 -0.448 RESID 98 (Y): -4.696 ----- 0.668 -0.122 -3.660 -0.562 RESID 99 (K): -1.551 ----- 0.475 -1.203 -0.446 0.401 RESID 101 (D): -0.145 ----- -0.302 -0.963 -0.615 -0.218 RESID 102 (T): -3.736 ----- -0.419 -0.129 -2.332 -0.137 RESID 104 (D): -1.455 ----- -1.981 -0.597 0.208 -0.159 RESID 105 (Y): -3.260 ----- 1.881 0.439 -0.824 0.156 RESID 106 (G): 0.256 ----- 0.587 -0.488 ----- 0.882 RESID 107 (F): 2.325 ----- 0.375 0.942 -2.753 0.657 RESID 108 (S): 5.441 ----- -1.416 -1.609 -1.108 -0.878 RESID 109 (Y): -0.674 ----- -0.367 -1.009 -2.074 -0.093 RESID 110 (G): 0.067 ----- -0.064 -0.101 ----- 0.450 RESID 111 (A): -1.596 ----- -0.777 -0.084 -1.105 0.282 RESID 112 (G): -0.911 ----- -2.169 0.293 ----- -0.941 RESID 113 (L): -3.689 ----- -1.159 -1.775 -0.175 0.168 RESID 114 (Q): -3.414 ----- 1.484 -0.720 1.987 -0.502 RESID 115 (F): 3.088 ----- 1.477 -1.827 -0.482 0.726 RESID 116 (N): -1.259 ----- ----- 1.073 1.932 1.754 RESID 117 (P): ----- ----- ----- -1.673 ----- ----- RESID 118 (M): -5.568 ----- -7.084 -2.706 3.255 -1.146 RESID 119 (E): 2.758 ----- 0.595 1.063 -1.375 0.406 RESID 120 (N): -7.901 ----- -0.011 -0.745 -0.449 -0.205 RESID 121 (V): -1.016 ----- 0.950 -0.257 -0.033 0.142 RESID 122 (A): -3.948 ----- -0.333 -0.524 0.584 -0.298 RESID 123 (L): -4.624 ----- -0.637 -0.570 -2.350 0.457 RESID 124 (D): 2.675 ----- -2.661 1.300 3.293 0.054 RESID 125 (F): 2.278 ----- -0.836 -1.420 -0.743 0.382 RESID 126 (S): 3.199 ----- -1.318 0.679 -0.120 1.005 RESID 127 (Y): -2.800 ----- -0.316 -2.462 2.728 -0.058 RESID 128 (E): 6.642 ----- -2.862 -0.498 0.175 0.300 RESID 129 (Q): 1.501 ----- -0.565 -1.352 -2.194 0.851 RESID 130 (S): 1.575 ----- 1.354 -0.893 -0.600 -0.178 RESID 131 (R): -0.588 ----- 0.273 -0.167 -2.513 -0.944 RESID 132 (I): 1.124 ----- -0.124 -1.427 -1.090 0.225 RESID 133 (R): -1.678 ----- ----- 0.378 -1.313 0.279 RESID 135 (V): 1.503 ----- 0.030 -0.312 -1.573 0.778 RESID 136 (D): -0.591 ----- -0.214 -0.380 -2.185 -0.044 RESID 137 (V): 1.070 ----- -0.160 -0.137 -2.491 0.309 RESID 138 (G): 3.728 ----- 0.161 0.287 ----- -0.349 RESID 139 (T): 0.919 ----- -1.163 -0.713 -2.151 0.440 RESID 140 (W): -0.465 ----- -0.179 -0.595 1.054 0.083 RESID 141 (I): 6.221 ----- 0.624 0.946 -1.427 0.986 RESID 142 (A): 2.099 ----- -0.093 -0.142 -0.966 0.142 RESID 143 (G): 0.816 ----- 0.534 -0.297 ----- 1.606 RESID 144 (V): -1.127 ----- -0.760 -0.606 0.220 0.416 RESID 145 (G): -2.039 ----- -0.282 1.946 ----- 0.198 RESID 146 (Y): -2.220 ----- -1.335 -2.104 -0.018 -0.741 RESID 147 (R): 1.442 ----- -0.027 -1.317 -0.507 -0.294 DATA CS_STAT_INFO N RMS: 4.044 ppm Count: 137 Average Difference: 0.824 +/- 3.974 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.443 ppm Count: 130 Average Difference: 0.307 +/- 1.415 ppm DATA CS_STAT_INFO CA RMS: 1.084 ppm Count: 143 Average Difference: 0.489 +/- 0.971 ppm DATA CS_STAT_INFO CB RMS: 1.560 ppm Count: 116 Average Difference: 0.798 +/- 1.346 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 137 Average Difference: -0.098 +/- 0.560 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (T): N 112.900 112.900 114.343 -1.443 RESID 2 (T): C 173.400 173.400 173.947 -0.547 RESID 2 (T): CA 60.600 60.600 61.522 -0.922 RESID 2 (T): CB 71.600 71.600 70.939 0.661 RESID 2 (T): H 8.280 8.280 8.441 -0.161 RESID 3 (S): N 120.900 120.900 120.181 0.719 RESID 3 (S): C 175.500 175.500 173.525 1.975 RESID 3 (S): CA 56.500 56.500 57.793 -1.293 RESID 3 (S): CB 65.000 65.000 66.730 -1.730 RESID 3 (S): H 8.860 8.860 8.525 0.335 RESID 4 (T): N 116.800 116.800 119.970 -3.170 RESID 4 (T): C 174.500 174.500 173.350 1.150 RESID 4 (T): CA 60.900 60.900 61.767 -0.867 RESID 4 (T): CB 70.200 70.200 70.847 -0.647 RESID 4 (T): H 8.550 8.550 8.452 0.098 RESID 5 (V): N 128.800 128.800 127.689 1.111 RESID 5 (V): C 174.500 174.500 174.867 -0.367 RESID 5 (V): CA 59.300 59.300 60.882 -1.582 RESID 5 (V): CB 33.500 33.500 33.797 -0.297 RESID 5 (V): H 8.590 8.590 8.537 0.053 RESID 6 (T): N 115.300 115.300 122.292 -6.992 RESID 6 (T): C 172.800 172.800 173.371 -0.571 RESID 6 (T): CA 58.300 58.300 60.740 -2.440 RESID 6 (T): CB 70.500 70.500 72.185 -1.685 RESID 6 (T): H 8.700 8.700 7.928 0.772 RESID 7 (G): N 105.800 105.800 109.360 -3.560 RESID 7 (G): C 172.300 172.300 171.963 0.337 RESID 7 (G): CA 44.100 44.100 44.048 0.051 RESID 7 (G): H 8.610 8.610 8.566 0.044 RESID 8 (G): N 106.400 106.400 108.199 -1.799 RESID 8 (G): C 172.900 172.900 172.069 0.831 RESID 8 (G): CA 45.500 45.500 45.105 0.395 RESID 8 (G): H 9.000 9.000 8.229 0.771 RESID 9 (Y): N 121.000 121.000 117.467 3.533 RESID 9 (Y): C 172.500 172.500 173.113 -0.613 RESID 9 (Y): CA 56.800 56.800 54.879 1.921 RESID 9 (Y): CB 40.500 40.500 41.184 -0.684 RESID 9 (Y): H 8.190 8.190 8.123 0.067 RESID 10 (A): N 126.600 126.600 123.080 3.520 RESID 10 (A): C 174.200 174.200 175.082 -0.882 RESID 10 (A): CA 48.200 48.200 50.619 -2.419 RESID 10 (A): CB 22.200 22.200 22.869 -0.669 RESID 10 (A): H 6.970 6.970 8.524 -1.554 RESID 11 (Q): N 119.300 119.300 121.800 -2.500 RESID 11 (Q): C 175.300 175.300 174.764 0.536 RESID 11 (Q): CA 53.700 53.700 54.140 -0.440 RESID 11 (Q): CB 32.500 32.500 32.556 -0.056 RESID 11 (Q): H 8.290 8.290 8.601 -0.311 RESID 12 (S): N 124.100 124.100 121.721 2.379 RESID 12 (S): C 172.500 172.500 173.260 -0.760 RESID 12 (S): CA 56.900 56.900 57.404 -0.504 RESID 12 (S): CB 63.600 63.600 65.922 -2.322 RESID 12 (S): H 9.220 9.220 8.804 0.416 RESID 13 (D): N 123.900 123.900 124.378 -0.478 RESID 13 (D): C 174.600 174.600 174.576 0.024 RESID 13 (D): CA 52.500 52.500 53.406 -0.906 RESID 13 (D): CB 41.900 41.900 43.550 -1.650 RESID 13 (D): H 9.080 9.080 8.626 0.454 RESID 14 (A): N 127.700 127.700 125.423 2.277 RESID 14 (A): C 176.000 176.000 176.190 -0.190 RESID 14 (A): CA 49.800 49.800 50.498 -0.698 RESID 14 (A): CB 19.400 19.400 20.401 -1.001 RESID 14 (A): H 8.550 8.550 8.303 0.247 RESID 15 (Q): N 122.400 122.400 124.979 -2.579 RESID 15 (Q): C 176.500 176.500 176.700 -0.200 RESID 15 (Q): CA 56.800 56.800 55.807 0.993 RESID 15 (Q): CB 27.900 27.900 29.696 -1.796 RESID 15 (Q): H 8.310 8.310 8.351 -0.041 RESID 16 (G): N 112.200 112.200 114.015 -1.815 RESID 16 (G): C 174.400 174.400 173.206 1.194 RESID 16 (G): CA 44.900 44.900 45.393 -0.493 RESID 16 (G): H 8.590 8.590 8.807 -0.217 RESID 17 (Q): N 119.300 119.300 119.184 0.116 RESID 17 (Q): C 176.100 176.100 174.883 1.217 RESID 17 (Q): CA 54.600 54.600 54.593 0.007 RESID 17 (Q): CB 28.400 28.400 30.761 -2.361 RESID 17 (Q): H 8.080 8.080 7.875 0.205 RESID 18 (M): N 119.800 119.800 122.803 -3.003 RESID 18 (M): C 175.400 175.400 175.805 -0.405 RESID 18 (M): CA 55.700 55.700 55.285 0.415 RESID 18 (M): CB 31.800 31.800 33.870 -2.070 RESID 18 (M): H 8.370 8.370 8.316 0.054 RESID 19 (N): N 117.900 117.900 117.380 0.520 RESID 19 (N): C 174.400 174.400 173.425 0.975 RESID 19 (N): CA 52.300 52.300 53.626 -1.325 RESID 19 (N): CB 39.400 39.400 39.284 0.116 RESID 19 (N): H 7.990 7.990 8.387 -0.397 RESID 20 (K): N 120.800 120.800 121.996 -1.196 RESID 20 (K): C 176.300 176.300 175.764 0.536 RESID 20 (K): CA 55.700 55.700 55.949 -0.249 RESID 20 (K): CB 31.900 31.900 33.671 -1.771 RESID 20 (K): H 8.340 8.340 8.308 0.032 RESID 21 (M): N 120.000 120.000 117.811 2.189 RESID 21 (M): C 175.000 175.000 175.345 -0.345 RESID 21 (M): CA 54.500 54.500 54.358 0.142 RESID 21 (M): CB 34.600 34.600 37.262 -2.662 RESID 21 (M): H 8.480 8.480 8.091 0.389 RESID 22 (G): N 110.900 110.900 107.736 3.164 RESID 22 (G): C 175.000 175.000 172.141 2.859 RESID 22 (G): CA 43.600 43.600 44.208 -0.608 RESID 22 (G): H 8.370 8.370 8.183 0.187 RESID 23 (G): N 110.600 110.600 109.439 1.161 RESID 23 (G): C 172.400 172.400 171.566 0.834 RESID 23 (G): CA 45.900 45.900 44.603 1.297 RESID 23 (G): H 8.200 8.200 8.110 0.090 RESID 24 (F): N 121.900 121.900 116.708 5.192 RESID 24 (F): C 169.600 169.600 174.513 -4.913 RESID 24 (F): CA 54.600 54.600 56.266 -1.666 RESID 24 (F): CB 43.000 43.000 43.333 -0.333 RESID 24 (F): H 9.310 9.310 8.430 0.880 RESID 25 (N): N 117.900 117.900 118.276 -0.376 RESID 25 (N): C 172.100 172.100 174.052 -1.952 RESID 25 (N): CA 50.600 50.600 52.341 -1.741 RESID 25 (N): CB 42.100 42.100 42.339 -0.239 RESID 25 (N): H 8.390 8.390 8.761 -0.371 RESID 26 (L): N 125.500 125.500 122.516 2.984 RESID 26 (L): C 175.400 175.400 175.794 -0.394 RESID 26 (L): CA 53.100 53.100 53.573 -0.473 RESID 26 (L): CB 46.200 46.200 44.750 1.450 RESID 26 (L): H 9.260 9.260 8.159 1.101 RESID 27 (K): N 117.600 117.600 121.683 -4.083 RESID 27 (K): C 174.700 174.700 175.334 -0.634 RESID 27 (K): CA 55.000 55.000 54.425 0.575 RESID 27 (K): CB 36.300 36.300 35.961 0.339 RESID 27 (K): H 8.770 8.770 8.195 0.575 RESID 28 (Y): N 120.700 120.700 121.481 -0.781 RESID 28 (Y): C 172.300 172.300 174.691 -2.391 RESID 28 (Y): CA 55.700 55.700 56.219 -0.519 RESID 28 (Y): CB 41.600 41.600 42.289 -0.690 RESID 28 (Y): H 8.330 8.330 8.395 -0.065 RESID 29 (R): N 129.600 129.600 120.446 9.154 RESID 29 (R): C 172.500 172.500 173.843 -1.343 RESID 29 (R): CA 52.700 52.700 54.663 -1.964 RESID 29 (R): CB 33.900 33.900 33.568 0.332 RESID 29 (R): H 8.700 8.700 8.386 0.314 RESID 30 (Y): N 126.300 126.300 121.632 4.668 RESID 30 (Y): C 174.800 174.800 175.057 -0.257 RESID 30 (Y): CA 56.500 56.500 56.719 -0.219 RESID 30 (Y): CB 42.000 42.000 41.246 0.754 RESID 30 (Y): H 8.820 8.820 8.247 0.573 RESID 31 (E): N 128.000 128.000 121.614 6.386 RESID 31 (E): C 174.200 174.200 175.133 -0.933 RESID 31 (E): CA 54.500 54.500 54.379 0.121 RESID 31 (E): CB 31.900 31.900 33.478 -1.578 RESID 31 (E): H 8.190 8.190 8.870 -0.680 RESID 32 (E): N 121.200 121.200 123.457 -2.257 RESID 32 (E): C 176.600 176.600 175.848 0.752 RESID 32 (E): CA 54.100 54.100 55.773 -1.673 RESID 32 (E): CB 29.900 29.900 30.610 -0.710 RESID 32 (E): H 8.990 8.990 8.686 0.304 RESID 33 (D): N 120.900 120.900 125.839 -4.939 RESID 33 (D): C 176.700 176.700 176.579 0.121 RESID 33 (D): CA 55.400 55.400 56.672 -1.272 RESID 33 (D): CB 39.800 39.800 40.751 -0.951 RESID 33 (D): H 8.510 8.510 8.891 -0.381 RESID 34 (N): N 114.600 114.600 116.247 -1.647 RESID 34 (N): C 174.100 174.100 174.665 -0.565 RESID 34 (N): CA 53.100 53.100 53.639 -0.539 RESID 34 (N): CB 37.400 37.400 39.380 -1.980 RESID 34 (N): H 8.370 8.370 8.426 -0.056 RESID 35 (S): N 112.400 112.400 114.947 -2.547 RESID 35 (S): CA 54.000 54.000 56.613 -2.613 RESID 35 (S): CB 64.400 64.400 63.979 0.421 RESID 35 (S): H 7.140 7.140 7.768 -0.628 RESID 36 (P): CA 62.900 62.900 63.175 -0.275 RESID 36 (P): CB 31.200 31.200 32.231 -1.031 RESID 37 (L): N 122.800 122.800 124.894 -2.094 RESID 37 (L): C 176.200 176.200 176.103 0.097 RESID 37 (L): CA 53.500 53.500 54.276 -0.776 RESID 37 (L): CB 43.100 43.100 45.831 -2.731 RESID 37 (L): H 7.840 7.840 8.335 -0.495 RESID 38 (G): N 116.500 116.500 113.194 3.306 RESID 38 (G): C 172.700 172.700 172.842 -0.142 RESID 38 (G): CA 44.300 44.300 44.409 -0.109 RESID 38 (G): H 8.970 8.970 8.513 0.457 RESID 39 (V): N 116.200 116.200 125.632 -9.432 RESID 39 (V): C 171.700 171.700 174.693 -2.993 RESID 39 (V): CA 58.700 58.700 60.897 -2.197 RESID 39 (V): CB 35.400 35.400 34.466 0.934 RESID 39 (V): H 7.880 7.880 8.056 -0.176 RESID 40 (I): N 124.500 124.500 125.364 -0.864 RESID 40 (I): C 171.600 171.600 174.751 -3.151 RESID 40 (I): CA 58.200 58.200 59.588 -1.388 RESID 40 (I): CB 43.700 43.700 40.949 2.751 RESID 40 (I): H 9.050 9.050 8.186 0.864 RESID 41 (G): N 111.400 111.400 113.345 -1.945 RESID 41 (G): C 171.900 171.900 172.185 -0.285 RESID 41 (G): CA 42.800 42.800 44.013 -1.212 RESID 41 (G): H 8.850 8.850 8.456 0.394 RESID 42 (S): N 116.500 116.500 118.942 -2.442 RESID 42 (S): C 171.900 171.900 173.410 -1.510 RESID 42 (S): CA 55.900 55.900 55.941 -0.041 RESID 42 (S): CB 62.300 62.300 66.190 -3.890 RESID 42 (S): H 9.080 9.080 7.838 1.242 RESID 43 (F): N 128.900 128.900 123.331 5.569 RESID 43 (F): C 172.600 172.600 176.206 -3.606 RESID 43 (F): CA 55.800 55.800 56.632 -0.832 RESID 43 (F): CB 42.700 42.700 41.392 1.308 RESID 43 (F): H 9.170 9.170 8.427 0.743 RESID 44 (T): N 126.300 126.300 116.608 9.692 RESID 44 (T): C 171.100 171.100 173.256 -2.156 RESID 44 (T): CA 60.000 60.000 60.419 -0.419 RESID 44 (T): CB 69.700 69.700 71.442 -1.742 RESID 44 (T): H 8.710 8.710 8.975 -0.265 RESID 45 (Y): N 125.400 125.400 128.142 -2.742 RESID 45 (Y): C 173.800 173.800 173.921 -0.121 RESID 45 (Y): CA 55.400 55.400 56.437 -1.037 RESID 45 (Y): CB 40.700 40.700 41.515 -0.815 RESID 45 (Y): H 8.080 8.080 8.692 -0.612 RESID 46 (T): N 117.200 117.200 119.247 -2.047 RESID 46 (T): C 171.600 171.600 173.162 -1.562 RESID 46 (T): CA 58.500 58.500 59.661 -1.161 RESID 46 (T): CB 71.100 71.100 72.050 -0.950 RESID 46 (T): H 8.500 8.500 8.287 0.213 RESID 47 (E): N 111.600 111.600 120.661 -9.061 RESID 47 (E): CA 54.100 54.100 54.615 -0.515 RESID 47 (E): CB 32.100 32.100 34.489 -2.389 RESID 47 (E): H 8.130 8.130 8.495 -0.365 RESID 48 (K): CA 55.900 55.900 55.440 0.461 RESID 49 (S): N 123.300 123.300 119.574 3.726 RESID 49 (S): C 174.100 174.100 173.927 0.173 RESID 49 (S): CA 58.000 58.000 57.622 0.378 RESID 49 (S): CB 63.700 63.700 63.794 -0.094 RESID 49 (S): H 8.880 8.880 8.431 0.449 RESID 50 (R): N 123.700 123.700 125.266 -1.566 RESID 50 (R): C 176.100 176.100 174.906 1.194 RESID 50 (R): CA 55.900 55.900 55.031 0.869 RESID 50 (R): CB 30.600 30.600 32.189 -1.589 RESID 50 (R): H 8.530 8.530 8.290 0.240 RESID 51 (T): N 115.100 115.100 116.381 -1.281 RESID 51 (T): C 174.400 174.400 174.204 0.196 RESID 51 (T): CA 61.100 61.100 61.324 -0.224 RESID 51 (T): CB 69.200 69.200 69.594 -0.394 RESID 51 (T): H 8.200 8.200 8.281 -0.081 RESID 52 (A): N 126.300 126.300 126.841 -0.541 RESID 52 (A): C 178.100 178.100 176.589 1.511 RESID 52 (A): CA 52.000 52.000 51.793 0.207 RESID 52 (A): CB 18.800 18.800 19.677 -0.877 RESID 52 (A): H 8.400 8.400 8.485 -0.085 RESID 53 (S): N 115.000 115.000 117.565 -2.565 RESID 53 (S): C 174.800 174.800 175.533 -0.733 RESID 53 (S): CA 58.500 58.500 58.626 -0.126 RESID 53 (S): CB 62.500 62.500 62.806 -0.306 RESID 53 (S): H 8.260 8.260 8.509 -0.249 RESID 54 (S): N 116.700 116.700 118.489 -1.789 RESID 54 (S): C 175.000 175.000 175.685 -0.685 RESID 54 (S): CA 58.300 58.300 59.162 -0.862 RESID 54 (S): CB 62.700 62.700 63.550 -0.850 RESID 54 (S): H 8.020 8.020 8.459 -0.439 RESID 55 (G): N 110.700 110.700 109.759 0.941 RESID 55 (G): C 173.700 173.700 173.180 0.520 RESID 55 (G): CA 44.700 44.700 44.420 0.280 RESID 55 (G): H 8.180 8.180 8.033 0.147 RESID 56 (D): N 120.500 120.500 121.864 -1.364 RESID 56 (D): C 175.500 175.500 175.432 0.068 RESID 56 (D): CA 53.700 53.700 53.929 -0.229 RESID 56 (D): CB 40.500 40.500 41.286 -0.786 RESID 56 (D): H 7.840 7.840 7.484 0.356 RESID 57 (Y): N 120.800 120.800 124.299 -3.499 RESID 57 (Y): C 175.500 175.500 174.924 0.576 RESID 57 (Y): CA 57.100 57.100 57.257 -0.157 RESID 57 (Y): CB 37.900 37.900 40.722 -2.822 RESID 57 (Y): H 8.070 8.070 8.431 -0.361 RESID 58 (N): N 121.200 121.200 120.719 0.481 RESID 58 (N): C 173.900 173.900 173.555 0.345 RESID 58 (N): CA 52.500 52.500 52.139 0.361 RESID 58 (N): CB 39.100 39.100 41.221 -2.121 RESID 58 (N): H 8.190 8.190 8.533 -0.343 RESID 59 (K): N 120.700 120.700 120.270 0.430 RESID 59 (K): C 171.600 171.600 175.025 -3.425 RESID 59 (K): CA 55.200 55.200 55.824 -0.624 RESID 59 (K): CB 33.800 33.800 34.720 -0.920 RESID 59 (K): H 8.110 8.110 8.576 -0.466 RESID 60 (N): N 122.100 122.100 124.994 -2.894 RESID 60 (N): C 175.200 175.200 174.284 0.916 RESID 60 (N): CA 51.800 51.800 52.169 -0.369 RESID 60 (N): CB 39.800 39.800 41.127 -1.327 RESID 60 (N): H 8.270 8.270 8.842 -0.572 RESID 61 (Q): N 119.800 119.800 123.984 -4.184 RESID 61 (Q): C 173.400 173.400 173.813 -0.413 RESID 61 (Q): CA 54.400 54.400 54.548 -0.148 RESID 61 (Q): CB 34.900 34.900 33.247 1.653 RESID 61 (Q): H 8.470 8.470 8.578 -0.108 RESID 62 (Y): N 122.900 122.900 123.605 -0.705 RESID 62 (Y): C 171.500 171.500 173.231 -1.731 RESID 62 (Y): CA 56.400 56.400 55.985 0.415 RESID 62 (Y): CB 39.800 39.800 42.198 -2.398 RESID 62 (Y): H 8.550 8.550 7.896 0.654 RESID 63 (Y): N 123.100 123.100 125.594 -2.494 RESID 63 (Y): C 174.000 174.000 174.713 -0.713 RESID 63 (Y): CA 54.300 54.300 55.208 -0.908 RESID 63 (Y): CB 41.400 41.400 41.954 -0.554 RESID 63 (Y): H 8.270 8.270 8.131 0.139 RESID 64 (G): N 106.200 106.200 109.495 -3.295 RESID 64 (G): C 174.200 174.200 172.326 1.874 RESID 64 (G): CA 44.200 44.200 44.071 0.129 RESID 64 (G): H 8.580 8.580 8.765 -0.185 RESID 65 (I): N 127.900 127.900 119.776 8.124 RESID 65 (I): C 174.400 174.400 174.160 0.240 RESID 65 (I): CA 59.700 59.700 58.388 1.312 RESID 65 (I): CB 39.300 39.300 39.884 -0.584 RESID 65 (I): H 8.940 8.940 8.468 0.472 RESID 66 (T): N 115.300 115.300 120.096 -4.796 RESID 66 (T): C 172.500 172.500 172.519 -0.019 RESID 66 (T): CA 58.400 58.400 59.914 -1.514 RESID 66 (T): CB 72.900 72.900 70.688 2.212 RESID 66 (T): H 8.750 8.750 7.876 0.874 RESID 67 (A): N 119.100 119.100 124.417 -5.317 RESID 67 (A): C 176.500 176.500 175.086 1.414 RESID 67 (A): CA 51.400 51.400 51.036 0.364 RESID 67 (A): CB 22.100 22.100 22.558 -0.458 RESID 67 (A): H 9.240 9.240 8.475 0.765 RESID 68 (G): N 104.300 104.300 106.393 -2.093 RESID 68 (G): CA 45.600 45.600 44.421 1.179 RESID 68 (G): H 8.830 8.830 7.957 0.873 RESID 69 (P): CA 61.000 61.000 62.186 -1.186 RESID 69 (P): CB 32.600 32.600 33.220 -0.620 RESID 70 (A): N 120.000 120.000 120.472 -0.472 RESID 70 (A): C 175.200 175.200 175.752 -0.552 RESID 70 (A): CA 49.300 49.300 50.636 -1.336 RESID 70 (A): CB 20.800 20.800 22.491 -1.691 RESID 70 (A): H 7.760 7.760 7.734 0.026 RESID 71 (Y): N 125.400 125.400 119.737 5.663 RESID 71 (Y): C 173.900 173.900 175.180 -1.280 RESID 71 (Y): CA 55.700 55.700 57.640 -1.940 RESID 71 (Y): CB 41.500 41.500 41.751 -0.251 RESID 71 (Y): H 9.640 9.640 8.973 0.667 RESID 72 (R): N 131.000 131.000 123.891 7.109 RESID 72 (R): C 173.900 173.900 175.145 -1.245 RESID 72 (R): CA 55.700 55.700 55.377 0.323 RESID 72 (R): CB 29.300 29.300 32.003 -2.703 RESID 72 (R): H 8.780 8.780 8.739 0.041 RESID 73 (I): N 129.200 129.200 124.180 5.020 RESID 73 (I): C 176.200 176.200 175.822 0.378 RESID 73 (I): CA 62.500 62.500 58.340 4.160 RESID 73 (I): H 8.380 8.380 8.402 -0.022 RESID 74 (N): N 114.600 114.600 119.017 -4.417 RESID 74 (N): C 174.600 174.600 174.900 -0.300 RESID 74 (N): CA 51.600 51.600 54.747 -3.147 RESID 74 (N): CB 36.700 36.700 38.702 -2.002 RESID 74 (N): H 7.870 7.870 8.405 -0.535 RESID 75 (D): N 113.700 113.700 119.077 -5.377 RESID 75 (D): C 175.500 175.500 177.054 -1.554 RESID 75 (D): CA 56.400 56.400 53.276 3.124 RESID 75 (D): CB 39.500 39.500 41.646 -2.146 RESID 75 (D): H 8.270 8.270 7.786 0.484 RESID 76 (W): N 113.500 113.500 123.689 -10.189 RESID 76 (W): C 176.100 176.100 175.811 0.289 RESID 76 (W): CA 55.500 55.500 57.565 -2.065 RESID 76 (W): H 7.960 7.960 8.353 -0.393 RESID 77 (A): N 124.400 124.400 124.446 -0.046 RESID 77 (A): C 175.300 175.300 176.492 -1.192 RESID 77 (A): CA 51.600 51.600 51.610 -0.010 RESID 77 (A): CB 21.200 21.200 19.671 1.529 RESID 77 (A): H 7.670 7.670 7.032 0.638 RESID 78 (S): N 113.500 113.500 116.607 -3.107 RESID 78 (S): C 176.100 176.100 173.468 2.632 RESID 78 (S): CA 57.000 57.000 57.041 -0.041 RESID 78 (S): CB 64.900 64.900 66.233 -1.333 RESID 78 (S): H 8.010 8.010 7.739 0.271 RESID 79 (I): N 120.000 120.000 120.844 -0.844 RESID 79 (I): C 172.300 172.300 174.553 -2.253 RESID 79 (I): CA 58.000 58.000 59.941 -1.941 RESID 79 (I): CB 41.900 41.900 41.829 0.071 RESID 79 (I): H 8.950 8.950 8.272 0.678 RESID 80 (Y): N 119.800 119.800 121.161 -1.361 RESID 80 (Y): C 172.900 172.900 173.473 -0.573 RESID 80 (Y): CA 55.500 55.500 55.935 -0.435 RESID 80 (Y): CB 40.900 40.900 41.395 -0.495 RESID 80 (Y): H 8.220 8.220 8.349 -0.129 RESID 81 (G): N 105.500 105.500 106.802 -1.302 RESID 81 (G): C 170.700 170.700 172.079 -1.379 RESID 81 (G): CA 43.800 43.800 44.342 -0.542 RESID 81 (G): H 7.970 7.970 8.222 -0.252 RESID 82 (V): N 110.800 110.800 116.375 -5.575 RESID 82 (V): C 174.200 174.200 173.591 0.609 RESID 82 (V): CA 57.900 57.900 59.470 -1.570 RESID 82 (V): CB 35.100 35.100 35.540 -0.440 RESID 82 (V): H 8.430 8.430 8.536 -0.106 RESID 83 (V): N 112.800 112.800 119.196 -6.396 RESID 83 (V): C 174.500 174.500 175.276 -0.776 RESID 83 (V): CA 58.700 58.700 59.857 -1.157 RESID 83 (V): H 8.820 8.820 8.140 0.680 RESID 84 (G): N 108.200 108.200 110.570 -2.370 RESID 84 (G): C 171.200 171.200 171.428 -0.228 RESID 84 (G): CA 46.400 46.400 45.175 1.225 RESID 84 (G): H 8.450 8.450 8.484 -0.034 RESID 85 (V): N 121.700 121.700 119.606 2.094 RESID 85 (V): C 172.400 172.400 173.495 -1.095 RESID 85 (V): CA 59.100 59.100 58.589 0.511 RESID 85 (V): CB 35.600 35.600 35.844 -0.244 RESID 85 (V): H 8.730 8.730 8.299 0.431 RESID 86 (G): N 113.200 113.200 113.441 -0.241 RESID 86 (G): C 171.900 171.900 171.512 0.388 RESID 86 (G): CA 43.000 43.000 43.763 -0.763 RESID 86 (G): H 8.850 8.850 8.213 0.637 RESID 87 (Y): N 122.800 122.800 119.330 3.470 RESID 87 (Y): C 173.600 173.600 174.983 -1.383 RESID 87 (Y): CA 55.400 55.400 55.681 -0.281 RESID 87 (Y): CB 42.300 42.300 42.040 0.260 RESID 87 (Y): H 9.040 9.040 8.293 0.747 RESID 88 (G): N 111.800 111.800 109.540 2.260 RESID 88 (G): C 174.100 174.100 171.956 2.144 RESID 88 (G): CA 44.100 44.100 43.964 0.136 RESID 88 (G): H 7.890 7.890 8.766 -0.876 RESID 89 (K): N 106.400 106.400 124.982 -18.582 RESID 89 (K): CA 54.300 54.300 55.170 -0.870 RESID 89 (K): H 8.610 8.610 8.356 0.254 RESID 90 (F): CA 54.900 54.900 55.208 -0.308 RESID 91 (Q): N 121.600 121.600 120.954 0.646 RESID 91 (Q): C 175.900 175.900 175.414 0.486 RESID 91 (Q): CA 55.000 55.000 54.965 0.035 RESID 91 (Q): CB 29.500 29.500 29.729 -0.229 RESID 91 (Q): H 8.270 8.270 8.712 -0.442 RESID 92 (T): N 116.500 116.500 116.404 0.096 RESID 92 (T): C 174.400 174.400 173.650 0.750 RESID 92 (T): CA 60.600 60.600 60.495 0.104 RESID 92 (T): CB 69.100 69.100 69.882 -0.782 RESID 92 (T): H 8.400 8.400 8.403 -0.003 RESID 93 (T): N 115.600 115.600 114.236 1.364 RESID 93 (T): C 174.400 174.400 173.469 0.931 RESID 93 (T): CA 61.300 61.300 61.468 -0.168 RESID 93 (T): CB 68.700 68.700 69.979 -1.279 RESID 93 (T): H 8.040 8.040 8.323 -0.283 RESID 94 (E): N 122.800 122.800 121.687 1.113 RESID 94 (E): C 175.500 175.500 174.294 1.206 RESID 94 (E): CA 56.500 56.500 55.997 0.503 RESID 94 (E): CB 29.100 29.100 31.465 -2.365 RESID 94 (E): H 8.290 8.290 8.253 0.037 RESID 95 (Y): N 119.700 119.700 122.146 -2.446 RESID 95 (Y): CA 55.100 55.100 56.410 -1.310 RESID 95 (Y): CB 37.600 37.600 38.623 -1.022 RESID 95 (Y): H 7.850 7.850 8.385 -0.535 RESID 96 (P): CA 63.400 63.400 63.629 -0.229 RESID 96 (P): CB 30.900 30.900 32.050 -1.149 RESID 97 (T): N 112.000 112.000 116.915 -4.915 RESID 97 (T): C 174.100 174.100 173.784 0.316 RESID 97 (T): CA 61.600 61.600 61.712 -0.112 RESID 97 (T): CB 68.800 68.800 71.192 -2.392 RESID 97 (T): H 7.880 7.880 8.158 -0.278 RESID 98 (Y): N 121.600 121.600 121.987 -0.387 RESID 98 (Y): C 175.000 175.000 176.131 -1.131 RESID 98 (Y): CA 57.200 57.200 57.298 -0.098 RESID 98 (Y): CB 37.800 37.800 39.469 -1.669 RESID 98 (Y): H 7.940 7.940 8.495 -0.555 RESID 99 (K): N 122.800 122.800 122.534 0.266 RESID 99 (K): C 175.800 175.800 176.098 -0.298 RESID 99 (K): CA 55.600 55.600 56.922 -1.322 RESID 99 (K): CB 32.100 32.100 33.255 -1.155 RESID 99 (K): H 7.990 7.990 8.566 -0.576 RESID 101 (D): N 122.400 122.400 119.692 2.708 RESID 101 (D): C 175.900 175.900 176.801 -0.901 RESID 101 (D): CA 53.700 53.700 55.031 -1.331 RESID 101 (D): CB 40.700 40.700 41.304 -0.604 RESID 101 (D): H 8.360 8.360 8.400 -0.040 RESID 102 (T): N 115.300 115.300 116.597 -1.297 RESID 102 (T): C 173.600 173.600 174.883 -1.283 RESID 102 (T): CA 61.300 61.300 63.775 -2.475 RESID 102 (T): CB 69.200 69.200 69.386 -0.186 RESID 102 (T): H 8.270 8.270 8.665 -0.395 RESID 104 (D): N 121.400 121.400 122.532 -1.132 RESID 104 (D): C 172.900 172.900 174.945 -2.045 RESID 104 (D): CA 53.400 53.400 53.440 -0.040 RESID 104 (D): CB 43.000 43.000 42.628 0.372 RESID 104 (D): H 8.140 8.140 8.179 -0.039 RESID 105 (Y): N 116.000 116.000 120.783 -4.783 RESID 105 (Y): C 176.100 176.100 176.010 0.090 RESID 105 (Y): CA 55.800 55.800 56.417 -0.617 RESID 105 (Y): CB 41.200 41.200 41.919 -0.719 RESID 105 (Y): H 8.360 8.360 8.690 -0.330 RESID 106 (G): N 107.800 107.800 108.588 -0.788 RESID 106 (G): C 172.100 172.100 171.821 0.279 RESID 106 (G): CA 44.200 44.200 44.151 0.049 RESID 106 (G): H 9.030 9.030 8.322 0.708 RESID 107 (F): N 120.500 120.500 119.046 1.454 RESID 107 (F): C 175.300 175.300 174.972 0.328 RESID 107 (F): CA 57.300 57.300 56.399 0.901 RESID 107 (F): CB 40.000 40.000 42.785 -2.785 RESID 107 (F): H 8.720 8.720 8.233 0.487 RESID 108 (S): N 121.500 121.500 116.100 5.400 RESID 108 (S): C 171.500 171.500 172.638 -1.138 RESID 108 (S): CA 55.900 55.900 57.595 -1.695 RESID 108 (S): CB 65.500 65.500 66.451 -0.952 RESID 108 (S): H 7.880 7.880 8.846 -0.966 RESID 109 (Y): N 117.900 117.900 124.666 -6.766 RESID 109 (Y): C 173.100 173.100 173.692 -0.592 RESID 109 (Y): CA 55.100 55.100 56.532 -1.432 RESID 109 (Y): CB 39.500 39.500 43.059 -3.559 RESID 109 (Y): H 8.510 8.510 8.691 -0.181 RESID 110 (G): N 105.900 105.900 109.924 -4.024 RESID 110 (G): C 171.400 171.400 171.073 0.327 RESID 110 (G): CA 45.800 45.800 45.378 0.422 RESID 110 (G): H 8.810 8.810 7.748 1.062 RESID 111 (A): N 118.900 118.900 120.098 -1.198 RESID 111 (A): C 174.400 174.400 174.749 -0.349 RESID 111 (A): CA 50.700 50.700 50.343 0.357 RESID 111 (A): CB 21.800 21.800 22.651 -0.851 RESID 111 (A): H 8.140 8.140 7.779 0.361 RESID 112 (G): N 105.500 105.500 105.581 -0.081 RESID 112 (G): C 169.600 169.600 171.518 -1.918 RESID 112 (G): CA 44.900 44.900 44.015 0.885 RESID 112 (G): H 7.640 7.640 7.649 -0.009 RESID 113 (L): N 115.900 115.900 119.879 -3.979 RESID 113 (L): C 174.800 174.800 174.931 -0.131 RESID 113 (L): CA 52.300 52.300 53.361 -1.061 RESID 113 (L): CB 46.200 46.200 46.008 0.192 RESID 113 (L): H 8.830 8.830 8.621 0.209 RESID 114 (Q): N 115.500 115.500 121.656 -6.156 RESID 114 (Q): C 176.500 176.500 174.336 2.164 RESID 114 (Q): CA 53.400 53.400 53.898 -0.498 RESID 114 (Q): CB 32.900 32.900 32.431 0.469 RESID 114 (Q): H 7.780 7.780 7.971 -0.191 RESID 115 (F): N 126.100 126.100 123.838 2.262 RESID 115 (F): C 175.300 175.300 174.429 0.871 RESID 115 (F): CA 54.800 54.800 57.351 -2.551 RESID 115 (F): CB 42.800 42.800 42.707 0.093 RESID 115 (F): H 9.630 9.630 8.701 0.929 RESID 116 (N): N 119.800 119.800 120.659 -0.859 RESID 116 (N): CA 50.900 50.900 50.585 0.315 RESID 116 (N): CB 40.400 40.400 40.637 -0.237 RESID 116 (N): H 9.430 9.430 9.199 0.231 RESID 117 (P): CA 63.700 63.700 62.551 1.149 RESID 118 (M): N 110.600 110.600 116.576 -5.976 RESID 118 (M): C 170.200 170.200 174.852 -4.652 RESID 118 (M): CA 53.800 53.800 55.783 -1.983 RESID 118 (M): CB 35.600 35.600 30.062 5.538 RESID 118 (M): H 7.240 7.240 8.042 -0.802 RESID 119 (E): N 120.000 120.000 118.751 1.249 RESID 119 (E): C 176.500 176.500 175.349 1.151 RESID 119 (E): CA 58.900 58.900 55.545 3.355 RESID 119 (E): CB 28.200 28.200 32.322 -4.122 RESID 119 (E): H 8.950 8.950 7.935 1.015 RESID 120 (N): N 112.000 112.000 120.228 -8.228 RESID 120 (N): C 174.500 174.500 173.662 0.838 RESID 120 (N): CA 53.000 53.000 53.915 -0.915 RESID 120 (N): CB 38.300 38.300 38.687 -0.387 RESID 120 (N): H 8.300 8.300 8.724 -0.424 RESID 121 (V): N 118.000 118.000 116.891 1.109 RESID 121 (V): C 174.400 174.400 174.119 0.281 RESID 121 (V): CA 60.300 60.300 60.417 -0.117 RESID 121 (V): CB 34.900 34.900 35.026 -0.126 RESID 121 (V): H 7.540 7.540 7.357 0.183 RESID 122 (A): N 126.100 126.100 127.975 -1.875 RESID 122 (A): C 174.900 174.900 175.640 -0.740 RESID 122 (A): CA 49.300 49.300 49.604 -0.304 RESID 122 (A): CB 22.800 22.800 22.338 0.462 RESID 122 (A): H 8.130 8.130 8.515 -0.385 RESID 123 (L): N 119.800 119.800 122.380 -2.580 RESID 123 (L): C 174.300 174.300 175.819 -1.519 RESID 123 (L): CA 53.200 53.200 54.312 -1.112 RESID 123 (L): CB 43.900 43.900 44.681 -0.780 RESID 123 (L): H 8.890 8.890 8.349 0.541 RESID 124 (D): N 126.600 126.600 121.901 4.699 RESID 124 (D): C 171.900 171.900 175.092 -3.192 RESID 124 (D): CA 53.500 53.500 53.376 0.124 RESID 124 (D): CB 47.000 47.000 43.709 3.291 RESID 124 (D): H 8.480 8.480 8.417 0.063 RESID 125 (F): N 123.000 123.000 123.461 -0.461 RESID 125 (F): C 173.800 173.800 174.819 -1.019 RESID 125 (F): CA 55.300 55.300 56.332 -1.032 RESID 125 (F): CB 42.300 42.300 42.272 0.028 RESID 125 (F): H 8.590 8.590 8.483 0.107 RESID 126 (S): N 118.700 118.700 116.180 2.520 RESID 126 (S): C 171.300 171.300 172.520 -1.220 RESID 126 (S): CA 57.800 57.800 56.960 0.840 RESID 126 (S): CB 66.600 66.600 66.529 0.071 RESID 126 (S): H 9.280 9.280 8.343 0.937 RESID 127 (Y): N 117.900 117.900 121.872 -3.972 RESID 127 (Y): C 174.100 174.100 174.457 -0.357 RESID 127 (Y): CA 54.800 54.800 57.070 -2.270 RESID 127 (Y): CB 42.200 42.200 40.014 2.186 RESID 127 (Y): H 8.390 8.390 8.481 -0.091 RESID 128 (E): N 129.900 129.900 123.957 5.943 RESID 128 (E): C 172.200 172.200 175.076 -2.876 RESID 128 (E): CA 53.700 53.700 54.422 -0.722 RESID 128 (E): CB 33.400 33.400 33.537 -0.137 RESID 128 (E): H 8.430 8.430 8.372 0.058 RESID 129 (Q): N 127.300 127.300 125.705 1.595 RESID 129 (Q): C 173.600 173.600 174.944 -1.344 RESID 129 (Q): CA 53.000 53.000 54.714 -1.714 RESID 129 (Q): CB 31.000 31.000 33.012 -2.012 RESID 129 (Q): H 9.160 9.160 8.697 0.463 RESID 130 (S): N 118.300 118.300 118.092 0.208 RESID 130 (S): C 173.700 173.700 173.294 0.406 RESID 130 (S): CA 56.100 56.100 57.472 -1.372 RESID 130 (S): CB 65.800 65.800 66.402 -0.602 RESID 130 (S): H 8.410 8.410 8.864 -0.454 RESID 131 (R): N 126.500 126.500 123.883 2.617 RESID 131 (R): C 174.600 174.600 174.964 -0.364 RESID 131 (R): CA 54.900 54.900 55.414 -0.514 RESID 131 (R): CB 30.600 30.600 32.661 -2.061 RESID 131 (R): H 7.610 7.610 8.590 -0.980 RESID 132 (I): N 129.200 129.200 124.942 4.258 RESID 132 (I): C 175.200 175.200 175.685 -0.485 RESID 132 (I): CA 58.600 58.600 59.989 -1.389 RESID 132 (I): CB 38.300 38.300 39.382 -1.082 RESID 132 (I): H 8.680 8.680 8.331 0.349 RESID 133 (R): N 126.800 126.800 129.780 -2.980 RESID 133 (R): CA 57.700 57.700 57.488 0.212 RESID 133 (R): CB 27.200 27.200 28.754 -1.554 RESID 133 (R): H 9.310 9.310 9.236 0.074 RESID 135 (V): N 124.000 124.000 124.011 -0.011 RESID 135 (V): C 174.500 174.500 174.726 -0.226 RESID 135 (V): CA 61.400 61.400 61.945 -0.545 RESID 135 (V): CB 32.200 32.200 33.592 -1.391 RESID 135 (V): H 8.130 8.130 7.442 0.688 RESID 136 (D): N 127.200 127.200 127.784 -0.584 RESID 136 (D): C 175.000 175.000 175.188 -0.188 RESID 136 (D): CA 53.700 53.700 53.144 0.556 RESID 136 (D): CB 40.800 40.800 42.712 -1.912 RESID 136 (D): H 8.070 8.070 8.121 -0.051 RESID 137 (V): N 124.400 124.400 123.335 1.065 RESID 137 (V): C 174.800 174.800 174.983 -0.183 RESID 137 (V): CA 60.200 60.200 60.317 -0.117 RESID 137 (V): CB 32.400 32.400 35.055 -2.655 RESID 137 (V): H 8.680 8.680 8.384 0.296 RESID 138 (G): N 117.600 117.600 114.149 3.451 RESID 138 (G): C 172.700 172.700 172.570 0.130 RESID 138 (G): CA 44.300 44.300 44.053 0.247 RESID 138 (G): H 8.270 8.270 8.676 -0.406 RESID 139 (T): N 123.800 123.800 122.134 1.666 RESID 139 (T): C 172.000 172.000 172.948 -0.948 RESID 139 (T): CA 60.600 60.600 61.463 -0.863 RESID 139 (T): CB 69.600 69.600 71.767 -2.167 RESID 139 (T): H 8.680 8.680 8.623 0.057 RESID 140 (W): N 126.300 126.300 129.380 -3.080 RESID 140 (W): C 175.300 175.300 173.661 1.639 RESID 140 (W): CA 55.700 55.700 55.997 -0.297 RESID 140 (W): CB 32.200 32.200 31.493 0.707 RESID 140 (W): H 8.370 8.370 8.204 0.166 RESID 141 (I): N 122.700 122.700 127.608 -4.908 RESID 141 (I): C 174.700 174.700 173.663 1.037 RESID 141 (I): CA 60.000 60.000 59.909 0.091 RESID 141 (I): CB 40.300 40.300 39.979 0.321 RESID 141 (I): H 8.870 8.870 7.495 1.375 RESID 142 (A): N 127.300 127.300 128.733 -1.433 RESID 142 (A): C 175.600 175.600 175.551 0.049 RESID 142 (A): CA 50.300 50.300 50.036 0.264 RESID 142 (A): CB 21.700 21.700 23.041 -1.341 RESID 142 (A): H 8.160 8.160 7.923 0.237 RESID 143 (G): N 108.500 108.500 107.839 0.661 RESID 143 (G): C 172.000 172.000 171.688 0.312 RESID 143 (G): CA 44.900 44.900 45.319 -0.418 RESID 143 (G): H 9.470 9.470 7.976 1.494 RESID 144 (V): N 113.500 113.500 114.684 -1.184 RESID 144 (V): C 173.700 173.700 174.131 -0.431 RESID 144 (V): CA 57.900 57.900 58.296 -0.396 RESID 144 (V): CB 35.300 35.300 35.151 0.149 RESID 144 (V): H 8.630 8.630 8.430 0.200 RESID 145 (G): N 107.400 107.400 109.311 -1.911 RESID 145 (G): C 171.300 171.300 171.324 -0.024 RESID 145 (G): CA 46.000 46.000 44.316 1.684 RESID 145 (G): H 8.400 8.400 8.257 0.143 RESID 146 (Y): N 119.200 119.200 120.696 -1.496 RESID 146 (Y): C 172.400 172.400 173.583 -1.183 RESID 146 (Y): CA 55.000 55.000 56.635 -1.635 RESID 146 (Y): CB 42.900 42.900 42.923 -0.023 RESID 146 (Y): H 8.040 8.040 8.628 -0.588 RESID 147 (R): N 125.800 125.800 125.317 0.483 RESID 147 (R): C 174.200 174.200 174.576 -0.376 RESID 147 (R): CA 53.100 53.100 54.689 -1.589 RESID 147 (R): CB 32.400 32.400 31.769 0.631 RESID 147 (R): H 7.720 7.720 7.985 -0.265 N HA C CA CB H RESID 3 (S): 0.719 ----- 1.975 -1.293 -1.730 0.335 RESID 4 (T): -3.170 ----- 1.150 -0.867 -0.647 0.098 RESID 5 (V): 1.111 ----- -0.367 -1.582 -0.297 0.053 RESID 6 (T): -6.992 ----- -0.571 -2.440 -1.685 0.772 RESID 7 (G): -3.560 ----- 0.337 0.051 ----- 0.044 RESID 8 (G): -1.799 ----- 0.831 0.395 ----- 0.771 RESID 9 (Y): 3.533 ----- -0.613 1.921 -0.684 0.067 RESID 10 (A): 3.520 ----- -0.882 -2.419 -0.669 -1.554 RESID 11 (Q): -2.500 ----- 0.536 -0.440 -0.056 -0.311 RESID 12 (S): 2.379 ----- -0.760 -0.504 -2.322 0.416 RESID 13 (D): -0.478 ----- 0.024 -0.906 -1.650 0.454 RESID 14 (A): 2.277 ----- -0.190 -0.698 -1.001 0.247 RESID 15 (Q): -2.579 ----- -0.200 0.993 -1.796 -0.041 RESID 16 (G): -1.815 ----- 1.194 -0.493 ----- -0.217 RESID 17 (Q): 0.116 ----- 1.217 0.007 -2.361 0.205 RESID 18 (M): -3.003 ----- -0.405 0.415 -2.070 0.054 RESID 19 (N): 0.520 ----- 0.975 -1.325 0.116 -0.397 RESID 20 (K): -1.196 ----- 0.536 -0.249 -1.771 0.032 RESID 21 (M): 2.189 ----- -0.345 0.142 -2.662 0.389 RESID 22 (G): 3.164 ----- 2.859 -0.608 ----- 0.187 RESID 23 (G): 1.161 ----- 0.834 1.297 ----- 0.090 RESID 24 (F): 5.192 ----- -4.913 -1.666 -0.333 0.880 RESID 25 (N): -0.376 ----- -1.952 -1.741 -0.239 -0.371 RESID 26 (L): 2.984 ----- -0.394 -0.473 1.450 1.101 RESID 27 (K): -4.083 ----- -0.634 0.575 0.339 0.575 RESID 28 (Y): -0.781 ----- -2.391 -0.519 -0.690 -0.065 RESID 29 (R): 9.154 ----- -1.343 -1.964 0.332 0.314 RESID 30 (Y): 4.668 ----- -0.257 -0.219 0.754 0.573 RESID 31 (E): 6.386 ----- -0.933 0.121 -1.578 -0.680 RESID 32 (E): -2.257 ----- 0.752 -1.673 -0.710 0.304 RESID 33 (D): -4.939 ----- 0.121 -1.272 -0.951 -0.381 RESID 34 (N): -1.647 ----- -0.565 -0.539 -1.980 -0.056 RESID 35 (S): -2.547 ----- ----- -2.613 0.421 -0.628 RESID 36 (P): ----- ----- ----- -0.275 -1.031 ----- RESID 37 (L): -2.094 ----- 0.097 -0.776 -2.731 -0.495 RESID 38 (G): 3.306 ----- -0.142 -0.109 ----- 0.457 RESID 39 (V): -9.432 ----- -2.993 -2.197 0.934 -0.176 RESID 40 (I): -0.864 ----- -3.151 -1.388 2.751 0.864 RESID 41 (G): -1.945 ----- -0.285 -1.212 ----- 0.394 RESID 42 (S): -2.442 ----- -1.510 -0.041 -3.890 1.242 RESID 43 (F): 5.569 ----- -3.606 -0.832 1.308 0.743 RESID 44 (T): 9.692 ----- -2.156 -0.419 -1.742 -0.265 RESID 45 (Y): -2.742 ----- -0.121 -1.037 -0.815 -0.612 RESID 46 (T): -2.047 ----- -1.562 -1.161 -0.950 0.213 RESID 47 (E): -9.061 ----- ----- -0.515 -2.389 -0.365 RESID 48 (K): ----- ----- ----- 0.461 ----- ----- RESID 49 (S): 3.726 ----- 0.173 0.378 -0.094 0.449 RESID 50 (R): -1.566 ----- 1.194 0.869 -1.589 0.240 RESID 51 (T): -1.281 ----- 0.196 -0.224 -0.394 -0.081 RESID 52 (A): -0.541 ----- 1.511 0.207 -0.877 -0.085 RESID 53 (S): -2.565 ----- -0.733 -0.126 -0.306 -0.249 RESID 54 (S): -1.789 ----- -0.685 -0.862 -0.850 -0.439 RESID 55 (G): 0.941 ----- 0.520 0.280 ----- 0.147 RESID 56 (D): -1.364 ----- 0.068 -0.229 -0.786 0.356 RESID 57 (Y): -3.499 ----- 0.576 -0.157 -2.822 -0.361 RESID 58 (N): 0.481 ----- 0.345 0.361 -2.121 -0.343 RESID 59 (K): 0.430 ----- -3.425 -0.624 -0.920 -0.466 RESID 60 (N): -2.894 ----- 0.916 -0.369 -1.327 -0.572 RESID 61 (Q): -4.184 ----- -0.413 -0.148 1.653 -0.108 RESID 62 (Y): -0.705 ----- -1.731 0.415 -2.398 0.654 RESID 63 (Y): -2.494 ----- -0.713 -0.908 -0.554 0.139 RESID 64 (G): -3.295 ----- 1.874 0.129 ----- -0.185 RESID 65 (I): 8.124 ----- 0.240 1.312 -0.584 0.472 RESID 66 (T): -4.796 ----- -0.019 -1.514 2.212 0.874 RESID 67 (A): -5.317 ----- 1.414 0.364 -0.458 0.765 RESID 68 (G): -2.093 ----- ----- 1.179 ----- 0.873 RESID 69 (P): ----- ----- ----- -1.186 -0.620 ----- RESID 70 (A): -0.472 ----- -0.552 -1.336 -1.691 0.026 RESID 71 (Y): 5.663 ----- -1.280 -1.940 -0.251 0.667 RESID 72 (R): 7.109 ----- -1.245 0.323 -2.703 0.041 RESID 73 (I): 5.020 ----- 0.378 4.160 ----- -0.022 RESID 74 (N): -4.417 ----- -0.300 -3.147 -2.002 -0.535 RESID 75 (D): -5.377 ----- -1.554 3.124 -2.146 0.484 RESID 76 (W): -10.189 ----- 0.289 -2.065 ----- -0.393 RESID 77 (A): -0.046 ----- -1.192 -0.010 1.529 0.638 RESID 78 (S): -3.107 ----- 2.632 -0.041 -1.333 0.271 RESID 79 (I): -0.844 ----- -2.253 -1.941 0.071 0.678 RESID 80 (Y): -1.361 ----- -0.573 -0.435 -0.495 -0.129 RESID 81 (G): -1.302 ----- -1.379 -0.542 ----- -0.252 RESID 82 (V): -5.575 ----- 0.609 -1.570 -0.440 -0.106 RESID 83 (V): -6.396 ----- -0.776 -1.157 ----- 0.680 RESID 84 (G): -2.370 ----- -0.228 1.225 ----- -0.034 RESID 85 (V): 2.094 ----- -1.095 0.511 -0.244 0.431 RESID 86 (G): -0.241 ----- 0.388 -0.763 ----- 0.637 RESID 87 (Y): 3.470 ----- -1.383 -0.281 0.260 0.747 RESID 88 (G): 2.260 ----- 2.144 0.136 ----- -0.876 RESID 89 (K): -18.582 ----- ----- -0.870 ----- 0.254 RESID 90 (F): ----- ----- ----- -0.308 ----- ----- RESID 91 (Q): 0.646 ----- 0.486 0.035 -0.229 -0.442 RESID 92 (T): 0.096 ----- 0.750 0.104 -0.782 -0.003 RESID 93 (T): 1.364 ----- 0.931 -0.168 -1.279 -0.283 RESID 94 (E): 1.113 ----- 1.206 0.503 -2.365 0.037 RESID 95 (Y): -2.446 ----- ----- -1.310 -1.022 -0.535 RESID 96 (P): ----- ----- ----- -0.229 -1.149 ----- RESID 97 (T): -4.915 ----- 0.316 -0.112 -2.392 -0.278 RESID 98 (Y): -0.387 ----- -1.131 -0.098 -1.669 -0.555 RESID 99 (K): 0.266 ----- -0.298 -1.322 -1.155 -0.576 RESID 101 (D): 2.708 ----- -0.901 -1.331 -0.604 -0.040 RESID 102 (T): -1.297 ----- -1.283 -2.475 -0.186 -0.395 RESID 104 (D): -1.132 ----- -2.045 -0.040 0.372 -0.039 RESID 105 (Y): -4.783 ----- 0.090 -0.617 -0.719 -0.330 RESID 106 (G): -0.788 ----- 0.279 0.049 ----- 0.708 RESID 107 (F): 1.454 ----- 0.328 0.901 -2.785 0.487 RESID 108 (S): 5.400 ----- -1.138 -1.695 -0.952 -0.966 RESID 109 (Y): -6.766 ----- -0.592 -1.432 -3.559 -0.181 RESID 110 (G): -4.024 ----- 0.327 0.422 ----- 1.062 RESID 111 (A): -1.198 ----- -0.349 0.357 -0.851 0.361 RESID 112 (G): -0.081 ----- -1.918 0.885 ----- -0.009 RESID 113 (L): -3.979 ----- -0.131 -1.061 0.192 0.209 RESID 114 (Q): -6.156 ----- 2.164 -0.498 0.469 -0.191 RESID 115 (F): 2.262 ----- 0.871 -2.551 0.093 0.929 RESID 116 (N): -0.859 ----- ----- 0.315 -0.237 0.231 RESID 117 (P): ----- ----- ----- 1.149 ----- ----- RESID 118 (M): -5.976 ----- -4.652 -1.983 5.538 -0.802 RESID 119 (E): 1.249 ----- 1.151 3.355 -4.122 1.015 RESID 120 (N): -8.228 ----- 0.838 -0.915 -0.387 -0.424 RESID 121 (V): 1.109 ----- 0.281 -0.117 -0.126 0.183 RESID 122 (A): -1.875 ----- -0.740 -0.304 0.462 -0.385 RESID 123 (L): -2.580 ----- -1.519 -1.112 -0.780 0.541 RESID 124 (D): 4.699 ----- -3.192 0.124 3.291 0.063 RESID 125 (F): -0.461 ----- -1.019 -1.032 0.028 0.107 RESID 126 (S): 2.520 ----- -1.220 0.840 0.071 0.937 RESID 127 (Y): -3.972 ----- -0.357 -2.270 2.186 -0.091 RESID 128 (E): 5.943 ----- -2.876 -0.722 -0.137 0.058 RESID 129 (Q): 1.595 ----- -1.344 -1.714 -2.012 0.463 RESID 130 (S): 0.208 ----- 0.406 -1.372 -0.602 -0.454 RESID 131 (R): 2.617 ----- -0.364 -0.514 -2.061 -0.980 RESID 132 (I): 4.258 ----- -0.485 -1.389 -1.082 0.349 RESID 133 (R): -2.980 ----- ----- 0.212 -1.554 0.074 RESID 135 (V): -0.011 ----- -0.226 -0.545 -1.391 0.688 RESID 136 (D): -0.584 ----- -0.188 0.556 -1.912 -0.051 RESID 137 (V): 1.065 ----- -0.183 -0.117 -2.655 0.296 RESID 138 (G): 3.451 ----- 0.130 0.247 ----- -0.406 RESID 139 (T): 1.666 ----- -0.948 -0.863 -2.167 0.057 RESID 140 (W): -3.080 ----- 1.639 -0.297 0.707 0.166 RESID 141 (I): -4.908 ----- 1.037 0.091 0.321 1.375 RESID 142 (A): -1.433 ----- 0.049 0.264 -1.341 0.237 RESID 143 (G): 0.661 ----- 0.312 -0.418 ----- 1.494 RESID 144 (V): -1.184 ----- -0.431 -0.396 0.149 0.200 RESID 145 (G): -1.911 ----- -0.024 1.684 ----- 0.143 RESID 146 (Y): -1.496 ----- -1.183 -1.635 -0.023 -0.588 RESID 147 (R): 0.483 ----- -0.376 -1.589 0.631 -0.265 DATA CS_STAT_INFO N RMS: 3.981 ppm Count: 137 Average Difference: 0.731 +/- 3.928 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.355 ppm Count: 130 Average Difference: 0.338 +/- 1.317 ppm DATA CS_STAT_INFO CA RMS: 1.189 ppm Count: 143 Average Difference: 0.426 +/- 1.114 ppm DATA CS_STAT_INFO CB RMS: 1.592 ppm Count: 116 Average Difference: 0.728 +/- 1.422 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 137 Average Difference: -0.099 +/- 0.515 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (T): N 112.900 112.900 117.806 -4.906 RESID 2 (T): C 173.400 173.400 173.236 0.164 RESID 2 (T): CA 60.600 60.600 62.028 -1.428 RESID 2 (T): CB 71.600 71.600 71.161 0.439 RESID 2 (T): H 8.280 8.280 8.295 -0.015 RESID 3 (S): N 120.900 120.900 120.441 0.459 RESID 3 (S): C 175.500 175.500 173.211 2.289 RESID 3 (S): CA 56.500 56.500 57.049 -0.549 RESID 3 (S): CB 65.000 65.000 66.076 -1.076 RESID 3 (S): H 8.860 8.860 8.778 0.082 RESID 4 (T): N 116.800 116.800 118.445 -1.645 RESID 4 (T): C 174.500 174.500 173.154 1.346 RESID 4 (T): CA 60.900 60.900 61.960 -1.060 RESID 4 (T): CB 70.200 70.200 71.382 -1.182 RESID 4 (T): H 8.550 8.550 7.791 0.759 RESID 5 (V): N 128.800 128.800 126.686 2.114 RESID 5 (V): C 174.500 174.500 174.466 0.034 RESID 5 (V): CA 59.300 59.300 60.914 -1.614 RESID 5 (V): CB 33.500 33.500 34.379 -0.879 RESID 5 (V): H 8.590 8.590 8.090 0.500 RESID 6 (T): N 115.300 115.300 120.696 -5.396 RESID 6 (T): C 172.800 172.800 172.829 -0.029 RESID 6 (T): CA 58.300 58.300 59.651 -1.351 RESID 6 (T): CB 70.500 70.500 71.025 -0.525 RESID 6 (T): H 8.700 8.700 8.069 0.631 RESID 7 (G): N 105.800 105.800 109.880 -4.080 RESID 7 (G): C 172.300 172.300 171.942 0.358 RESID 7 (G): CA 44.100 44.100 44.423 -0.324 RESID 7 (G): H 8.610 8.610 8.353 0.257 RESID 8 (G): N 106.400 106.400 108.168 -1.768 RESID 8 (G): C 172.900 172.900 172.043 0.857 RESID 8 (G): CA 45.500 45.500 44.977 0.523 RESID 8 (G): H 9.000 9.000 8.214 0.786 RESID 9 (Y): N 121.000 121.000 117.293 3.707 RESID 9 (Y): C 172.500 172.500 173.044 -0.544 RESID 9 (Y): CA 56.800 56.800 54.854 1.946 RESID 9 (Y): CB 40.500 40.500 41.171 -0.671 RESID 9 (Y): H 8.190 8.190 8.045 0.145 RESID 10 (A): N 126.600 126.600 122.980 3.620 RESID 10 (A): C 174.200 174.200 174.995 -0.795 RESID 10 (A): CA 48.200 48.200 50.579 -2.379 RESID 10 (A): CB 22.200 22.200 22.821 -0.621 RESID 10 (A): H 6.970 6.970 8.452 -1.482 RESID 11 (Q): N 119.300 119.300 121.751 -2.451 RESID 11 (Q): C 175.300 175.300 175.047 0.253 RESID 11 (Q): CA 53.700 53.700 53.943 -0.243 RESID 11 (Q): CB 32.500 32.500 32.377 0.123 RESID 11 (Q): H 8.290 8.290 8.387 -0.097 RESID 12 (S): N 124.100 124.100 121.624 2.476 RESID 12 (S): C 172.500 172.500 172.778 -0.278 RESID 12 (S): CA 56.900 56.900 57.213 -0.313 RESID 12 (S): CB 63.600 63.600 65.814 -2.213 RESID 12 (S): H 9.220 9.220 8.685 0.535 RESID 13 (D): N 123.900 123.900 123.398 0.502 RESID 13 (D): C 174.600 174.600 174.090 0.510 RESID 13 (D): CA 52.500 52.500 52.817 -0.317 RESID 13 (D): CB 41.900 41.900 44.361 -2.461 RESID 13 (D): H 9.080 9.080 8.499 0.581 RESID 14 (A): N 127.700 127.700 128.009 -0.309 RESID 14 (A): C 176.000 176.000 176.405 -0.405 RESID 14 (A): CA 49.800 49.800 50.320 -0.520 RESID 14 (A): CB 19.400 19.400 19.823 -0.423 RESID 14 (A): H 8.550 8.550 8.124 0.426 RESID 15 (Q): N 122.400 122.400 124.943 -2.543 RESID 15 (Q): C 176.500 176.500 176.656 -0.156 RESID 15 (Q): CA 56.800 56.800 55.922 0.878 RESID 15 (Q): CB 27.900 27.900 29.324 -1.424 RESID 15 (Q): H 8.310 8.310 8.325 -0.015 RESID 16 (G): N 112.200 112.200 111.796 0.404 RESID 16 (G): C 174.400 174.400 173.311 1.089 RESID 16 (G): CA 44.900 44.900 45.204 -0.304 RESID 16 (G): H 8.590 8.590 8.814 -0.224 RESID 17 (Q): N 119.300 119.300 119.270 0.030 RESID 17 (Q): C 176.100 176.100 174.988 1.112 RESID 17 (Q): CA 54.600 54.600 54.231 0.369 RESID 17 (Q): CB 28.400 28.400 30.719 -2.319 RESID 17 (Q): H 8.080 8.080 7.864 0.215 RESID 18 (M): N 119.800 119.800 124.800 -5.000 RESID 18 (M): C 175.400 175.400 175.633 -0.233 RESID 18 (M): CA 55.700 55.700 55.632 0.068 RESID 18 (M): CB 31.800 31.800 31.836 -0.036 RESID 18 (M): H 8.370 8.370 8.544 -0.174 RESID 19 (N): N 117.900 117.900 122.724 -4.824 RESID 19 (N): C 174.400 174.400 173.131 1.269 RESID 19 (N): CA 52.300 52.300 53.290 -0.990 RESID 19 (N): CB 39.400 39.400 41.467 -2.067 RESID 19 (N): H 7.990 7.990 8.277 -0.287 RESID 20 (K): N 120.800 120.800 121.635 -0.835 RESID 20 (K): C 176.300 176.300 175.097 1.203 RESID 20 (K): CA 55.700 55.700 54.791 0.909 RESID 20 (K): CB 31.900 31.900 35.261 -3.361 RESID 20 (K): H 8.340 8.340 8.640 -0.300 RESID 21 (M): N 120.000 120.000 119.319 0.681 RESID 21 (M): C 175.000 175.000 174.894 0.106 RESID 21 (M): CA 54.500 54.500 54.383 0.117 RESID 21 (M): CB 34.600 34.600 37.882 -3.282 RESID 21 (M): H 8.480 8.480 8.328 0.152 RESID 22 (G): N 110.900 110.900 107.349 3.551 RESID 22 (G): C 175.000 175.000 172.085 2.915 RESID 22 (G): CA 43.600 43.600 44.450 -0.850 RESID 22 (G): H 8.370 8.370 8.320 0.050 RESID 23 (G): N 110.600 110.600 109.676 0.924 RESID 23 (G): C 172.400 172.400 171.310 1.090 RESID 23 (G): CA 45.900 45.900 44.041 1.859 RESID 23 (G): H 8.200 8.200 8.046 0.154 RESID 24 (F): N 121.900 121.900 115.791 6.109 RESID 24 (F): C 169.600 169.600 174.012 -4.412 RESID 24 (F): CA 54.600 54.600 56.211 -1.611 RESID 24 (F): CB 43.000 43.000 43.415 -0.415 RESID 24 (F): H 9.310 9.310 7.665 1.645 RESID 25 (N): N 117.900 117.900 118.835 -0.935 RESID 25 (N): C 172.100 172.100 173.841 -1.741 RESID 25 (N): CA 50.600 50.600 52.144 -1.544 RESID 25 (N): CB 42.100 42.100 42.093 0.007 RESID 25 (N): H 8.390 8.390 8.654 -0.264 RESID 26 (L): N 125.500 125.500 124.204 1.296 RESID 26 (L): C 175.400 175.400 175.264 0.136 RESID 26 (L): CA 53.100 53.100 53.730 -0.630 RESID 26 (L): CB 46.200 46.200 45.424 0.776 RESID 26 (L): H 9.260 9.260 8.500 0.760 RESID 27 (K): N 117.600 117.600 123.369 -5.769 RESID 27 (K): C 174.700 174.700 174.493 0.207 RESID 27 (K): CA 55.000 55.000 54.782 0.218 RESID 27 (K): CB 36.300 36.300 36.682 -0.382 RESID 27 (K): H 8.770 8.770 8.187 0.583 RESID 28 (Y): N 120.700 120.700 126.038 -5.338 RESID 28 (Y): C 172.300 172.300 173.526 -1.226 RESID 28 (Y): CA 55.700 55.700 56.413 -0.713 RESID 28 (Y): CB 41.600 41.600 42.660 -1.060 RESID 28 (Y): H 8.330 8.330 8.496 -0.166 RESID 29 (R): N 129.600 129.600 127.774 1.826 RESID 29 (R): C 172.500 172.500 173.561 -1.061 RESID 29 (R): CA 52.700 52.700 53.970 -1.270 RESID 29 (R): CB 33.900 33.900 34.705 -0.805 RESID 29 (R): H 8.700 8.700 7.549 1.151 RESID 30 (Y): N 126.300 126.300 122.727 3.573 RESID 30 (Y): C 174.800 174.800 173.312 1.488 RESID 30 (Y): CA 56.500 56.500 55.543 0.957 RESID 30 (Y): CB 42.000 42.000 41.608 0.392 RESID 30 (Y): H 8.820 8.820 7.728 1.092 RESID 31 (E): N 128.000 128.000 122.363 5.637 RESID 31 (E): C 174.200 174.200 174.761 -0.561 RESID 31 (E): CA 54.500 54.500 54.061 0.439 RESID 31 (E): CB 31.900 31.900 34.050 -2.150 RESID 31 (E): H 8.190 8.190 8.278 -0.088 RESID 32 (E): N 121.200 121.200 123.452 -2.252 RESID 32 (E): C 176.600 176.600 175.664 0.936 RESID 32 (E): CA 54.100 54.100 55.962 -1.862 RESID 32 (E): CB 29.900 29.900 30.838 -0.938 RESID 32 (E): H 8.990 8.990 8.752 0.238 RESID 33 (D): N 120.900 120.900 125.666 -4.766 RESID 33 (D): C 176.700 176.700 176.522 0.178 RESID 33 (D): CA 55.400 55.400 56.172 -0.772 RESID 33 (D): CB 39.800 39.800 40.668 -0.868 RESID 33 (D): H 8.510 8.510 8.701 -0.191 RESID 34 (N): N 114.600 114.600 116.769 -2.169 RESID 34 (N): C 174.100 174.100 174.626 -0.526 RESID 34 (N): CA 53.100 53.100 53.838 -0.738 RESID 34 (N): CB 37.400 37.400 39.138 -1.738 RESID 34 (N): H 8.370 8.370 8.273 0.097 RESID 35 (S): N 112.400 112.400 114.769 -2.369 RESID 35 (S): CA 54.000 54.000 56.370 -2.370 RESID 35 (S): CB 64.400 64.400 64.366 0.034 RESID 35 (S): H 7.140 7.140 7.789 -0.649 RESID 36 (P): CA 62.900 62.900 62.947 -0.047 RESID 36 (P): CB 31.200 31.200 32.116 -0.916 RESID 37 (L): N 122.800 122.800 123.671 -0.871 RESID 37 (L): C 176.200 176.200 176.065 0.135 RESID 37 (L): CA 53.500 53.500 54.111 -0.611 RESID 37 (L): CB 43.100 43.100 45.398 -2.298 RESID 37 (L): H 7.840 7.840 8.041 -0.201 RESID 38 (G): N 116.500 116.500 112.926 3.574 RESID 38 (G): C 172.700 172.700 172.812 -0.112 RESID 38 (G): CA 44.300 44.300 44.428 -0.128 RESID 38 (G): H 8.970 8.970 8.090 0.880 RESID 39 (V): N 116.200 116.200 126.504 -10.304 RESID 39 (V): C 171.700 171.700 174.631 -2.931 RESID 39 (V): CA 58.700 58.700 60.444 -1.744 RESID 39 (V): CB 35.400 35.400 33.883 1.518 RESID 39 (V): H 7.880 7.880 7.210 0.670 RESID 40 (I): N 124.500 124.500 120.649 3.851 RESID 40 (I): C 171.600 171.600 174.475 -2.875 RESID 40 (I): CA 58.200 58.200 58.350 -0.150 RESID 40 (I): CB 43.700 43.700 41.746 1.954 RESID 40 (I): H 9.050 9.050 8.151 0.899 RESID 41 (G): N 111.400 111.400 110.672 0.728 RESID 41 (G): C 171.900 171.900 172.949 -1.049 RESID 41 (G): CA 42.800 42.800 44.327 -1.527 RESID 41 (G): H 8.850 8.850 8.308 0.542 RESID 42 (S): N 116.500 116.500 120.543 -4.043 RESID 42 (S): C 171.900 171.900 172.686 -0.786 RESID 42 (S): CA 55.900 55.900 57.510 -1.610 RESID 42 (S): CB 62.300 62.300 67.016 -4.716 RESID 42 (S): H 9.080 9.080 8.568 0.512 RESID 43 (F): N 128.900 128.900 125.924 2.976 RESID 43 (F): C 172.600 172.600 174.185 -1.585 RESID 43 (F): CA 55.800 55.800 56.236 -0.436 RESID 43 (F): CB 42.700 42.700 42.961 -0.261 RESID 43 (F): H 9.170 9.170 8.895 0.275 RESID 44 (T): N 126.300 126.300 120.309 5.991 RESID 44 (T): C 171.100 171.100 172.991 -1.891 RESID 44 (T): CA 60.000 60.000 59.352 0.648 RESID 44 (T): CB 69.700 69.700 71.723 -2.023 RESID 44 (T): H 8.710 8.710 8.282 0.428 RESID 45 (Y): N 125.400 125.400 121.266 4.134 RESID 45 (Y): C 173.800 173.800 173.712 0.088 RESID 45 (Y): CA 55.400 55.400 55.372 0.028 RESID 45 (Y): CB 40.700 40.700 40.741 -0.041 RESID 45 (Y): H 8.080 8.080 8.298 -0.218 RESID 46 (T): N 117.200 117.200 121.197 -3.997 RESID 46 (T): C 171.600 171.600 173.397 -1.797 RESID 46 (T): CA 58.500 58.500 61.111 -2.611 RESID 46 (T): CB 71.100 71.100 71.711 -0.611 RESID 46 (T): H 8.500 8.500 8.802 -0.302 RESID 47 (E): N 111.600 111.600 123.050 -11.450 RESID 47 (E): CA 54.100 54.100 54.628 -0.528 RESID 47 (E): CB 32.100 32.100 34.406 -2.306 RESID 47 (E): H 8.130 8.130 8.731 -0.601 RESID 48 (K): CA 55.900 55.900 55.887 0.013 RESID 49 (S): N 123.300 123.300 119.543 3.757 RESID 49 (S): C 174.100 174.100 173.663 0.437 RESID 49 (S): CA 58.000 58.000 57.901 0.099 RESID 49 (S): CB 63.700 63.700 63.583 0.117 RESID 49 (S): H 8.880 8.880 8.256 0.624 RESID 50 (R): N 123.700 123.700 125.652 -1.952 RESID 50 (R): C 176.100 176.100 175.359 0.741 RESID 50 (R): CA 55.900 55.900 55.390 0.510 RESID 50 (R): CB 30.600 30.600 30.884 -0.284 RESID 50 (R): H 8.530 8.530 8.357 0.173 RESID 51 (T): N 115.100 115.100 117.186 -2.086 RESID 51 (T): C 174.400 174.400 174.784 -0.384 RESID 51 (T): CA 61.100 61.100 61.855 -0.756 RESID 51 (T): CB 69.200 69.200 69.263 -0.063 RESID 51 (T): H 8.200 8.200 8.281 -0.081 RESID 52 (A): N 126.300 126.300 126.992 -0.692 RESID 52 (A): C 178.100 178.100 176.496 1.604 RESID 52 (A): CA 52.000 52.000 52.141 -0.141 RESID 52 (A): CB 18.800 18.800 19.580 -0.780 RESID 52 (A): H 8.400 8.400 8.308 0.092 RESID 53 (S): N 115.000 115.000 118.292 -3.292 RESID 53 (S): C 174.800 174.800 174.443 0.357 RESID 53 (S): CA 58.500 58.500 57.577 0.923 RESID 53 (S): CB 62.500 62.500 65.078 -2.578 RESID 53 (S): H 8.260 8.260 8.732 -0.472 RESID 54 (S): N 116.700 116.700 122.810 -6.110 RESID 54 (S): C 175.000 175.000 175.306 -0.306 RESID 54 (S): CA 58.300 58.300 59.320 -1.020 RESID 54 (S): CB 62.700 62.700 63.618 -0.918 RESID 54 (S): H 8.020 8.020 8.867 -0.848 RESID 55 (G): N 110.700 110.700 113.725 -3.025 RESID 55 (G): C 173.700 173.700 173.580 0.120 RESID 55 (G): CA 44.700 44.700 45.300 -0.600 RESID 55 (G): H 8.180 8.180 8.757 -0.577 RESID 56 (D): N 120.500 120.500 122.785 -2.285 RESID 56 (D): C 175.500 175.500 174.173 1.327 RESID 56 (D): CA 53.700 53.700 53.420 0.280 RESID 56 (D): CB 40.500 40.500 41.669 -1.169 RESID 56 (D): H 7.840 7.840 7.723 0.117 RESID 57 (Y): N 120.800 120.800 125.437 -4.637 RESID 57 (Y): C 175.500 175.500 173.680 1.820 RESID 57 (Y): CA 57.100 57.100 58.205 -1.105 RESID 57 (Y): CB 37.900 37.900 40.921 -3.021 RESID 57 (Y): H 8.070 8.070 8.502 -0.432 RESID 58 (N): N 121.200 121.200 122.621 -1.421 RESID 58 (N): C 173.900 173.900 173.009 0.891 RESID 58 (N): CA 52.500 52.500 52.043 0.457 RESID 58 (N): CB 39.100 39.100 40.564 -1.464 RESID 58 (N): H 8.190 8.190 7.828 0.362 RESID 59 (K): N 120.700 120.700 119.817 0.883 RESID 59 (K): C 171.600 171.600 174.653 -3.053 RESID 59 (K): CA 55.200 55.200 55.389 -0.189 RESID 59 (K): CB 33.800 33.800 34.999 -1.199 RESID 59 (K): H 8.110 8.110 8.084 0.026 RESID 60 (N): N 122.100 122.100 124.871 -2.771 RESID 60 (N): C 175.200 175.200 174.011 1.189 RESID 60 (N): CA 51.800 51.800 52.314 -0.514 RESID 60 (N): CB 39.800 39.800 41.081 -1.281 RESID 60 (N): H 8.270 8.270 8.693 -0.423 RESID 61 (Q): N 119.800 119.800 124.265 -4.465 RESID 61 (Q): C 173.400 173.400 173.779 -0.379 RESID 61 (Q): CA 54.400 54.400 54.615 -0.215 RESID 61 (Q): CB 34.900 34.900 33.273 1.627 RESID 61 (Q): H 8.470 8.470 8.354 0.116 RESID 62 (Y): N 122.900 122.900 123.460 -0.560 RESID 62 (Y): C 171.500 171.500 173.096 -1.596 RESID 62 (Y): CA 56.400 56.400 56.168 0.232 RESID 62 (Y): CB 39.800 39.800 42.403 -2.603 RESID 62 (Y): H 8.550 8.550 8.199 0.351 RESID 63 (Y): N 123.100 123.100 124.870 -1.770 RESID 63 (Y): C 174.000 174.000 174.320 -0.320 RESID 63 (Y): CA 54.300 54.300 55.284 -0.984 RESID 63 (Y): CB 41.400 41.400 42.605 -1.205 RESID 63 (Y): H 8.270 8.270 8.091 0.179 RESID 64 (G): N 106.200 106.200 108.356 -2.156 RESID 64 (G): C 174.200 174.200 171.920 2.280 RESID 64 (G): CA 44.200 44.200 44.145 0.055 RESID 64 (G): H 8.580 8.580 8.380 0.200 RESID 65 (I): N 127.900 127.900 124.929 2.971 RESID 65 (I): C 174.400 174.400 175.211 -0.811 RESID 65 (I): CA 59.700 59.700 60.127 -0.427 RESID 65 (I): CB 39.300 39.300 40.490 -1.190 RESID 65 (I): H 8.940 8.940 8.520 0.420 RESID 66 (T): N 115.300 115.300 117.293 -1.993 RESID 66 (T): C 172.500 172.500 173.295 -0.795 RESID 66 (T): CA 58.400 58.400 59.616 -1.216 RESID 66 (T): CB 72.900 72.900 72.113 0.787 RESID 66 (T): H 8.750 8.750 8.668 0.082 RESID 67 (A): N 119.100 119.100 122.219 -3.119 RESID 67 (A): C 176.500 176.500 175.292 1.208 RESID 67 (A): CA 51.400 51.400 51.394 0.006 RESID 67 (A): CB 22.100 22.100 22.598 -0.498 RESID 67 (A): H 9.240 9.240 8.539 0.701 RESID 68 (G): N 104.300 104.300 105.494 -1.194 RESID 68 (G): CA 45.600 45.600 44.944 0.656 RESID 68 (G): H 8.830 8.830 7.931 0.899 RESID 69 (P): CA 61.000 61.000 62.133 -1.133 RESID 69 (P): CB 32.600 32.600 33.136 -0.536 RESID 70 (A): N 120.000 120.000 120.239 -0.239 RESID 70 (A): C 175.200 175.200 175.442 -0.242 RESID 70 (A): CA 49.300 49.300 50.847 -1.547 RESID 70 (A): CB 20.800 20.800 22.558 -1.758 RESID 70 (A): H 7.760 7.760 7.722 0.038 RESID 71 (Y): N 125.400 125.400 119.732 5.668 RESID 71 (Y): C 173.900 173.900 174.969 -1.069 RESID 71 (Y): CA 55.700 55.700 57.254 -1.554 RESID 71 (Y): CB 41.500 41.500 42.256 -0.756 RESID 71 (Y): H 9.640 9.640 8.993 0.647 RESID 72 (R): N 131.000 131.000 126.271 4.729 RESID 72 (R): C 173.900 173.900 175.098 -1.198 RESID 72 (R): CA 55.700 55.700 55.665 0.035 RESID 72 (R): CB 29.300 29.300 30.441 -1.141 RESID 72 (R): H 8.780 8.780 8.734 0.046 RESID 73 (I): N 129.200 129.200 126.971 2.229 RESID 73 (I): C 176.200 176.200 174.369 1.831 RESID 73 (I): CA 62.500 62.500 59.569 2.932 RESID 73 (I): H 8.380 8.380 8.052 0.329 RESID 74 (N): N 114.600 114.600 125.072 -10.472 RESID 74 (N): C 174.600 174.600 174.833 -0.233 RESID 74 (N): CA 51.600 51.600 55.164 -3.564 RESID 74 (N): CB 36.700 36.700 38.393 -1.693 RESID 74 (N): H 7.870 7.870 8.746 -0.876 RESID 75 (D): N 113.700 113.700 119.020 -5.320 RESID 75 (D): C 175.500 175.500 177.056 -1.556 RESID 75 (D): CA 56.400 56.400 55.070 1.330 RESID 75 (D): CB 39.500 39.500 40.966 -1.466 RESID 75 (D): H 8.270 8.270 8.197 0.073 RESID 76 (W): N 113.500 113.500 121.969 -8.469 RESID 76 (W): C 176.100 176.100 175.703 0.397 RESID 76 (W): CA 55.500 55.500 59.788 -4.288 RESID 76 (W): H 7.960 7.960 8.308 -0.348 RESID 77 (A): N 124.400 124.400 117.299 7.101 RESID 77 (A): C 175.300 175.300 174.789 0.511 RESID 77 (A): CA 51.600 51.600 51.767 -0.167 RESID 77 (A): CB 21.200 21.200 19.653 1.547 RESID 77 (A): H 7.670 7.670 8.204 -0.534 RESID 78 (S): N 113.500 113.500 114.959 -1.459 RESID 78 (S): C 176.100 176.100 172.661 3.439 RESID 78 (S): CA 57.000 57.000 57.549 -0.549 RESID 78 (S): CB 64.900 64.900 66.906 -2.006 RESID 78 (S): H 8.010 8.010 8.014 -0.004 RESID 79 (I): N 120.000 120.000 122.069 -2.069 RESID 79 (I): C 172.300 172.300 173.362 -1.062 RESID 79 (I): CA 58.000 58.000 59.126 -1.126 RESID 79 (I): CB 41.900 41.900 42.263 -0.363 RESID 79 (I): H 8.950 8.950 8.435 0.515 RESID 80 (Y): N 119.800 119.800 123.095 -3.295 RESID 80 (Y): C 172.900 172.900 173.386 -0.486 RESID 80 (Y): CA 55.500 55.500 55.587 -0.087 RESID 80 (Y): CB 40.900 40.900 41.274 -0.374 RESID 80 (Y): H 8.220 8.220 8.250 -0.030 RESID 81 (G): N 105.500 105.500 107.504 -2.004 RESID 81 (G): C 170.700 170.700 171.944 -1.244 RESID 81 (G): CA 43.800 43.800 44.193 -0.393 RESID 81 (G): H 7.970 7.970 8.235 -0.265 RESID 82 (V): N 110.800 110.800 117.739 -6.939 RESID 82 (V): C 174.200 174.200 173.265 0.935 RESID 82 (V): CA 57.900 57.900 59.932 -2.033 RESID 82 (V): CB 35.100 35.100 35.968 -0.868 RESID 82 (V): H 8.430 8.430 8.415 0.015 RESID 83 (V): N 112.800 112.800 120.683 -7.883 RESID 83 (V): C 174.500 174.500 174.535 -0.035 RESID 83 (V): CA 58.700 58.700 59.407 -0.707 RESID 83 (V): H 8.820 8.820 8.224 0.596 RESID 84 (G): N 108.200 108.200 112.103 -3.903 RESID 84 (G): C 171.200 171.200 171.285 -0.085 RESID 84 (G): CA 46.400 46.400 45.448 0.952 RESID 84 (G): H 8.450 8.450 8.407 0.043 RESID 85 (V): N 121.700 121.700 119.793 1.907 RESID 85 (V): C 172.400 172.400 173.538 -1.138 RESID 85 (V): CA 59.100 59.100 58.743 0.357 RESID 85 (V): CB 35.600 35.600 35.645 -0.045 RESID 85 (V): H 8.730 8.730 8.155 0.575 RESID 86 (G): N 113.200 113.200 113.757 -0.557 RESID 86 (G): C 171.900 171.900 171.435 0.465 RESID 86 (G): CA 43.000 43.000 43.773 -0.773 RESID 86 (G): H 8.850 8.850 8.106 0.744 RESID 87 (Y): N 122.800 122.800 118.605 4.195 RESID 87 (Y): C 173.600 173.600 174.965 -1.365 RESID 87 (Y): CA 55.400 55.400 55.790 -0.390 RESID 87 (Y): CB 42.300 42.300 42.823 -0.523 RESID 87 (Y): H 9.040 9.040 8.248 0.792 RESID 88 (G): N 111.800 111.800 108.482 3.318 RESID 88 (G): C 174.100 174.100 172.285 1.815 RESID 88 (G): CA 44.100 44.100 44.233 -0.133 RESID 88 (G): H 7.890 7.890 9.175 -1.285 RESID 89 (K): N 106.400 106.400 123.693 -17.293 RESID 89 (K): CA 54.300 54.300 55.105 -0.805 RESID 89 (K): H 8.610 8.610 8.463 0.147 RESID 90 (F): CA 54.900 54.900 56.414 -1.514 RESID 91 (Q): N 121.600 121.600 126.857 -5.257 RESID 91 (Q): C 175.900 175.900 174.576 1.324 RESID 91 (Q): CA 55.000 55.000 55.386 -0.386 RESID 91 (Q): CB 29.500 29.500 30.080 -0.580 RESID 91 (Q): H 8.270 8.270 7.941 0.329 RESID 92 (T): N 116.500 116.500 116.946 -0.446 RESID 92 (T): C 174.400 174.400 174.073 0.327 RESID 92 (T): CA 60.600 60.600 60.807 -0.207 RESID 92 (T): CB 69.100 69.100 70.650 -1.550 RESID 92 (T): H 8.400 8.400 8.319 0.081 RESID 93 (T): N 115.600 115.600 117.594 -1.994 RESID 93 (T): C 174.400 174.400 173.703 0.697 RESID 93 (T): CA 61.300 61.300 61.972 -0.672 RESID 93 (T): CB 68.700 68.700 68.806 -0.106 RESID 93 (T): H 8.040 8.040 8.355 -0.315 RESID 94 (E): N 122.800 122.800 125.902 -3.102 RESID 94 (E): C 175.500 175.500 174.814 0.686 RESID 94 (E): CA 56.500 56.500 55.710 0.790 RESID 94 (E): CB 29.100 29.100 31.669 -2.569 RESID 94 (E): H 8.290 8.290 8.415 -0.125 RESID 95 (Y): N 119.700 119.700 123.047 -3.347 RESID 95 (Y): CA 55.100 55.100 56.400 -1.300 RESID 95 (Y): CB 37.600 37.600 39.157 -1.557 RESID 95 (Y): H 7.850 7.850 8.356 -0.506 RESID 96 (P): CA 63.400 63.400 63.266 0.134 RESID 96 (P): CB 30.900 30.900 32.189 -1.289 RESID 97 (T): N 112.000 112.000 118.834 -6.834 RESID 97 (T): C 174.100 174.100 173.739 0.361 RESID 97 (T): CA 61.600 61.600 61.751 -0.151 RESID 97 (T): CB 68.800 68.800 70.290 -1.490 RESID 97 (T): H 7.880 7.880 8.069 -0.189 RESID 98 (Y): N 121.600 121.600 124.317 -2.717 RESID 98 (Y): C 175.000 175.000 175.244 -0.244 RESID 98 (Y): CA 57.200 57.200 57.755 -0.555 RESID 98 (Y): CB 37.800 37.800 39.258 -1.458 RESID 98 (Y): H 7.940 7.940 8.620 -0.680 RESID 99 (K): N 122.800 122.800 126.324 -3.524 RESID 99 (K): C 175.800 175.800 176.047 -0.247 RESID 99 (K): CA 55.600 55.600 54.957 0.643 RESID 99 (K): CB 32.100 32.100 34.180 -2.080 RESID 99 (K): H 7.990 7.990 8.122 -0.132 RESID 101 (D): N 122.400 122.400 114.957 7.443 RESID 101 (D): C 175.900 175.900 175.404 0.496 RESID 101 (D): CA 53.700 53.700 52.762 0.938 RESID 101 (D): CB 40.700 40.700 42.629 -1.929 RESID 101 (D): H 8.360 8.360 7.744 0.616 RESID 102 (T): N 115.300 115.300 113.583 1.717 RESID 102 (T): C 173.600 173.600 174.626 -1.026 RESID 102 (T): CA 61.300 61.300 63.982 -2.682 RESID 102 (T): CB 69.200 69.200 69.140 0.060 RESID 102 (T): H 8.270 8.270 8.171 0.099 RESID 104 (D): N 121.400 121.400 121.198 0.202 RESID 104 (D): C 172.900 172.900 175.143 -2.243 RESID 104 (D): CA 53.400 53.400 54.215 -0.815 RESID 104 (D): CB 43.000 43.000 43.203 -0.203 RESID 104 (D): H 8.140 8.140 8.325 -0.185 RESID 105 (Y): N 116.000 116.000 118.474 -2.474 RESID 105 (Y): C 176.100 176.100 174.357 1.743 RESID 105 (Y): CA 55.800 55.800 55.393 0.407 RESID 105 (Y): CB 41.200 41.200 42.006 -0.806 RESID 105 (Y): H 8.360 8.360 8.163 0.197 RESID 106 (G): N 107.800 107.800 107.604 0.196 RESID 106 (G): C 172.100 172.100 171.575 0.525 RESID 106 (G): CA 44.200 44.200 44.469 -0.269 RESID 106 (G): H 9.030 9.030 8.229 0.801 RESID 107 (F): N 120.500 120.500 117.437 3.063 RESID 107 (F): C 175.300 175.300 174.595 0.705 RESID 107 (F): CA 57.300 57.300 56.534 0.766 RESID 107 (F): CB 40.000 40.000 43.104 -3.104 RESID 107 (F): H 8.720 8.720 8.143 0.577 RESID 108 (S): N 121.500 121.500 115.897 5.603 RESID 108 (S): C 171.500 171.500 172.513 -1.013 RESID 108 (S): CA 55.900 55.900 57.060 -1.160 RESID 108 (S): CB 65.500 65.500 66.056 -0.556 RESID 108 (S): H 7.880 7.880 8.730 -0.850 RESID 109 (Y): N 117.900 117.900 126.230 -8.330 RESID 109 (Y): C 173.100 173.100 173.557 -0.457 RESID 109 (Y): CA 55.100 55.100 56.599 -1.500 RESID 109 (Y): CB 39.500 39.500 43.021 -3.521 RESID 109 (Y): H 8.510 8.510 8.639 -0.129 RESID 110 (G): N 105.900 105.900 108.568 -2.668 RESID 110 (G): C 171.400 171.400 170.877 0.523 RESID 110 (G): CA 45.800 45.800 45.397 0.403 RESID 110 (G): H 8.810 8.810 7.515 1.295 RESID 111 (A): N 118.900 118.900 120.096 -1.196 RESID 111 (A): C 174.400 174.400 174.698 -0.298 RESID 111 (A): CA 50.700 50.700 50.376 0.324 RESID 111 (A): CB 21.800 21.800 22.594 -0.794 RESID 111 (A): H 8.140 8.140 7.668 0.472 RESID 112 (G): N 105.500 105.500 105.766 -0.266 RESID 112 (G): C 169.600 169.600 171.192 -1.592 RESID 112 (G): CA 44.900 44.900 43.804 1.096 RESID 112 (G): H 7.640 7.640 7.479 0.161 RESID 113 (L): N 115.900 115.900 118.222 -2.322 RESID 113 (L): C 174.800 174.800 174.723 0.077 RESID 113 (L): CA 52.300 52.300 52.734 -0.434 RESID 113 (L): CB 46.200 46.200 46.626 -0.426 RESID 113 (L): H 8.830 8.830 7.817 1.013 RESID 114 (Q): N 115.500 115.500 117.499 -1.999 RESID 114 (Q): C 176.500 176.500 174.597 1.903 RESID 114 (Q): CA 53.400 53.400 53.634 -0.234 RESID 114 (Q): CB 32.900 32.900 32.252 0.648 RESID 114 (Q): H 7.780 7.780 7.830 -0.050 RESID 115 (F): N 126.100 126.100 121.630 4.470 RESID 115 (F): C 175.300 175.300 174.776 0.524 RESID 115 (F): CA 54.800 54.800 57.320 -2.520 RESID 115 (F): CB 42.800 42.800 43.618 -0.819 RESID 115 (F): H 9.630 9.630 8.561 1.069 RESID 116 (N): N 119.800 119.800 118.369 1.431 RESID 116 (N): CA 50.900 50.900 53.473 -2.573 RESID 116 (N): CB 40.400 40.400 38.465 1.935 RESID 116 (N): H 9.430 9.430 9.265 0.165 RESID 117 (P): CA 63.700 63.700 64.206 -0.506 RESID 118 (M): N 110.600 110.600 117.384 -6.784 RESID 118 (M): C 170.200 170.200 176.910 -6.710 RESID 118 (M): CA 53.800 53.800 57.927 -4.127 RESID 118 (M): CB 35.600 35.600 32.224 3.376 RESID 118 (M): H 7.240 7.240 8.004 -0.764 RESID 119 (E): N 120.000 120.000 117.190 2.810 RESID 119 (E): C 176.500 176.500 176.326 0.174 RESID 119 (E): CA 58.900 58.900 55.551 3.349 RESID 119 (E): CB 28.200 28.200 30.689 -2.489 RESID 119 (E): H 8.950 8.950 8.143 0.807 RESID 120 (N): N 112.000 112.000 117.386 -5.386 RESID 120 (N): C 174.500 174.500 174.128 0.372 RESID 120 (N): CA 53.000 53.000 54.173 -1.173 RESID 120 (N): CB 38.300 38.300 38.810 -0.510 RESID 120 (N): H 8.300 8.300 8.658 -0.358 RESID 121 (V): N 118.000 118.000 117.910 0.090 RESID 121 (V): C 174.400 174.400 174.481 -0.081 RESID 121 (V): CA 60.300 60.300 60.252 0.048 RESID 121 (V): CB 34.900 34.900 34.136 0.764 RESID 121 (V): H 7.540 7.540 7.464 0.076 RESID 122 (A): N 126.100 126.100 128.428 -2.328 RESID 122 (A): C 174.900 174.900 175.161 -0.261 RESID 122 (A): CA 49.300 49.300 50.104 -0.804 RESID 122 (A): CB 22.800 22.800 23.266 -0.466 RESID 122 (A): H 8.130 8.130 8.671 -0.541 RESID 123 (L): N 119.800 119.800 121.051 -1.251 RESID 123 (L): C 174.300 174.300 176.025 -1.725 RESID 123 (L): CA 53.200 53.200 54.477 -1.277 RESID 123 (L): CB 43.900 43.900 44.613 -0.713 RESID 123 (L): H 8.890 8.890 8.313 0.577 RESID 124 (D): N 126.600 126.600 121.460 5.140 RESID 124 (D): C 171.900 171.900 175.429 -3.529 RESID 124 (D): CA 53.500 53.500 53.092 0.408 RESID 124 (D): CB 47.000 47.000 44.772 2.228 RESID 124 (D): H 8.480 8.480 8.549 -0.069 RESID 125 (F): N 123.000 123.000 119.173 3.827 RESID 125 (F): C 173.800 173.800 173.225 0.575 RESID 125 (F): CA 55.300 55.300 55.703 -0.403 RESID 125 (F): CB 42.300 42.300 42.807 -0.507 RESID 125 (F): H 8.590 8.590 8.173 0.417 RESID 126 (S): N 118.700 118.700 115.700 3.000 RESID 126 (S): C 171.300 171.300 172.495 -1.195 RESID 126 (S): CA 57.800 57.800 56.533 1.267 RESID 126 (S): CB 66.600 66.600 66.006 0.594 RESID 126 (S): H 9.280 9.280 8.235 1.045 RESID 127 (Y): N 117.900 117.900 122.614 -4.714 RESID 127 (Y): C 174.100 174.100 174.614 -0.514 RESID 127 (Y): CA 54.800 54.800 57.226 -2.426 RESID 127 (Y): CB 42.200 42.200 39.530 2.670 RESID 127 (Y): H 8.390 8.390 8.398 -0.008 RESID 128 (E): N 129.900 129.900 124.396 5.504 RESID 128 (E): C 172.200 172.200 174.745 -2.545 RESID 128 (E): CA 53.700 53.700 54.157 -0.457 RESID 128 (E): CB 33.400 33.400 33.445 -0.045 RESID 128 (E): H 8.430 8.430 8.304 0.126 RESID 129 (Q): N 127.300 127.300 124.962 2.338 RESID 129 (Q): C 173.600 173.600 174.500 -0.900 RESID 129 (Q): CA 53.000 53.000 53.928 -0.928 RESID 129 (Q): CB 31.000 31.000 32.833 -1.833 RESID 129 (Q): H 9.160 9.160 8.606 0.554 RESID 130 (S): N 118.300 118.300 118.052 0.248 RESID 130 (S): C 173.700 173.700 173.374 0.326 RESID 130 (S): CA 56.100 56.100 57.264 -1.164 RESID 130 (S): CB 65.800 65.800 66.689 -0.889 RESID 130 (S): H 8.410 8.410 8.631 -0.221 RESID 131 (R): N 126.500 126.500 123.855 2.645 RESID 131 (R): C 174.600 174.600 174.781 -0.181 RESID 131 (R): CA 54.900 54.900 55.251 -0.350 RESID 131 (R): CB 30.600 30.600 32.500 -1.900 RESID 131 (R): H 7.610 7.610 8.611 -1.001 RESID 132 (I): N 129.200 129.200 124.541 4.659 RESID 132 (I): C 175.200 175.200 175.458 -0.258 RESID 132 (I): CA 58.600 58.600 59.899 -1.299 RESID 132 (I): CB 38.300 38.300 39.473 -1.173 RESID 132 (I): H 8.680 8.680 8.209 0.471 RESID 133 (R): N 126.800 126.800 130.297 -3.497 RESID 133 (R): CA 57.700 57.700 57.508 0.192 RESID 133 (R): CB 27.200 27.200 29.416 -2.216 RESID 133 (R): H 9.310 9.310 8.747 0.563 RESID 135 (V): N 124.000 124.000 123.276 0.724 RESID 135 (V): C 174.500 174.500 174.509 -0.009 RESID 135 (V): CA 61.400 61.400 60.951 0.449 RESID 135 (V): CB 32.200 32.200 32.970 -0.770 RESID 135 (V): H 8.130 8.130 7.274 0.856 RESID 136 (D): N 127.200 127.200 127.333 -0.133 RESID 136 (D): C 175.000 175.000 174.945 0.055 RESID 136 (D): CA 53.700 53.700 53.047 0.652 RESID 136 (D): CB 40.800 40.800 43.014 -2.214 RESID 136 (D): H 8.070 8.070 8.082 -0.012 RESID 137 (V): N 124.400 124.400 126.479 -2.079 RESID 137 (V): C 174.800 174.800 174.812 -0.012 RESID 137 (V): CA 60.200 60.200 60.292 -0.092 RESID 137 (V): CB 32.400 32.400 34.377 -1.977 RESID 137 (V): H 8.680 8.680 8.185 0.495 RESID 138 (G): N 117.600 117.600 114.075 3.525 RESID 138 (G): C 172.700 172.700 172.394 0.306 RESID 138 (G): CA 44.300 44.300 43.880 0.420 RESID 138 (G): H 8.270 8.270 8.522 -0.252 RESID 139 (T): N 123.800 123.800 121.190 2.610 RESID 139 (T): C 172.000 172.000 172.928 -0.928 RESID 139 (T): CA 60.600 60.600 61.207 -0.607 RESID 139 (T): CB 69.600 69.600 71.330 -1.730 RESID 139 (T): H 8.680 8.680 8.235 0.445 RESID 140 (W): N 126.300 126.300 126.597 -0.297 RESID 140 (W): C 175.300 175.300 174.777 0.523 RESID 140 (W): CA 55.700 55.700 56.314 -0.614 RESID 140 (W): CB 32.200 32.200 31.504 0.696 RESID 140 (W): H 8.370 8.370 8.173 0.197 RESID 141 (I): N 122.700 122.700 123.007 -0.307 RESID 141 (I): C 174.700 174.700 173.262 1.438 RESID 141 (I): CA 60.000 60.000 59.141 0.859 RESID 141 (I): CB 40.300 40.300 41.635 -1.335 RESID 141 (I): H 8.870 8.870 7.910 0.960 RESID 142 (A): N 127.300 127.300 129.079 -1.779 RESID 142 (A): C 175.600 175.600 175.391 0.209 RESID 142 (A): CA 50.300 50.300 50.131 0.169 RESID 142 (A): CB 21.700 21.700 22.892 -1.192 RESID 142 (A): H 8.160 8.160 7.891 0.269 RESID 143 (G): N 108.500 108.500 108.335 0.165 RESID 143 (G): C 172.000 172.000 171.546 0.454 RESID 143 (G): CA 44.900 44.900 45.210 -0.310 RESID 143 (G): H 9.470 9.470 8.399 1.071 RESID 144 (V): N 113.500 113.500 119.067 -5.567 RESID 144 (V): C 173.700 173.700 173.794 -0.094 RESID 144 (V): CA 57.900 57.900 58.901 -1.001 RESID 144 (V): CB 35.300 35.300 35.506 -0.206 RESID 144 (V): H 8.630 8.630 8.491 0.139 RESID 145 (G): N 107.400 107.400 112.814 -5.414 RESID 145 (G): C 171.300 171.300 171.757 -0.457 RESID 145 (G): CA 46.000 46.000 44.307 1.693 RESID 145 (G): H 8.400 8.400 8.392 0.008 RESID 146 (Y): N 119.200 119.200 116.705 2.495 RESID 146 (Y): C 172.400 172.400 173.882 -1.482 RESID 146 (Y): CA 55.000 55.000 55.236 -0.236 RESID 146 (Y): CB 42.900 42.900 42.113 0.787 RESID 146 (Y): H 8.040 8.040 8.485 -0.445 RESID 147 (R): N 125.800 125.800 122.221 3.579 RESID 147 (R): C 174.200 174.200 174.487 -0.287 RESID 147 (R): CA 53.100 53.100 54.697 -1.597 RESID 147 (R): CB 32.400 32.400 33.361 -0.961 RESID 147 (R): H 7.720 7.720 8.337 -0.617 N HA C CA CB H RESID 3 (S): 0.459 ----- 2.289 -0.549 -1.076 0.082 RESID 4 (T): -1.645 ----- 1.346 -1.060 -1.182 0.759 RESID 5 (V): 2.114 ----- 0.034 -1.614 -0.879 0.500 RESID 6 (T): -5.396 ----- -0.029 -1.351 -0.525 0.631 RESID 7 (G): -4.080 ----- 0.358 -0.324 ----- 0.257 RESID 8 (G): -1.768 ----- 0.857 0.523 ----- 0.786 RESID 9 (Y): 3.707 ----- -0.544 1.946 -0.671 0.145 RESID 10 (A): 3.620 ----- -0.795 -2.379 -0.621 -1.482 RESID 11 (Q): -2.451 ----- 0.253 -0.243 0.123 -0.097 RESID 12 (S): 2.476 ----- -0.278 -0.313 -2.213 0.535 RESID 13 (D): 0.502 ----- 0.510 -0.317 -2.461 0.581 RESID 14 (A): -0.309 ----- -0.405 -0.520 -0.423 0.426 RESID 15 (Q): -2.543 ----- -0.156 0.878 -1.424 -0.015 RESID 16 (G): 0.404 ----- 1.089 -0.304 ----- -0.224 RESID 17 (Q): 0.030 ----- 1.112 0.369 -2.319 0.215 RESID 18 (M): -5.000 ----- -0.233 0.068 -0.036 -0.174 RESID 19 (N): -4.824 ----- 1.269 -0.990 -2.067 -0.287 RESID 20 (K): -0.835 ----- 1.203 0.909 -3.361 -0.300 RESID 21 (M): 0.681 ----- 0.106 0.117 -3.282 0.152 RESID 22 (G): 3.551 ----- 2.915 -0.850 ----- 0.050 RESID 23 (G): 0.924 ----- 1.090 1.859 ----- 0.154 RESID 24 (F): 6.109 ----- -4.412 -1.611 -0.415 1.645 RESID 25 (N): -0.935 ----- -1.741 -1.544 0.007 -0.264 RESID 26 (L): 1.296 ----- 0.136 -0.630 0.776 0.760 RESID 27 (K): -5.769 ----- 0.207 0.218 -0.382 0.583 RESID 28 (Y): -5.338 ----- -1.226 -0.713 -1.060 -0.166 RESID 29 (R): 1.826 ----- -1.061 -1.270 -0.805 1.151 RESID 30 (Y): 3.573 ----- 1.488 0.957 0.392 1.092 RESID 31 (E): 5.637 ----- -0.561 0.439 -2.150 -0.088 RESID 32 (E): -2.252 ----- 0.936 -1.862 -0.938 0.238 RESID 33 (D): -4.766 ----- 0.178 -0.772 -0.868 -0.191 RESID 34 (N): -2.169 ----- -0.526 -0.738 -1.738 0.097 RESID 35 (S): -2.369 ----- ----- -2.370 0.034 -0.649 RESID 36 (P): ----- ----- ----- -0.047 -0.916 ----- RESID 37 (L): -0.871 ----- 0.135 -0.611 -2.298 -0.201 RESID 38 (G): 3.574 ----- -0.112 -0.128 ----- 0.880 RESID 39 (V): -10.304 ----- -2.931 -1.744 1.518 0.670 RESID 40 (I): 3.851 ----- -2.875 -0.150 1.954 0.899 RESID 41 (G): 0.728 ----- -1.049 -1.527 ----- 0.542 RESID 42 (S): -4.043 ----- -0.786 -1.610 -4.716 0.512 RESID 43 (F): 2.976 ----- -1.585 -0.436 -0.261 0.275 RESID 44 (T): 5.991 ----- -1.891 0.648 -2.023 0.428 RESID 45 (Y): 4.134 ----- 0.088 0.028 -0.041 -0.218 RESID 46 (T): -3.997 ----- -1.797 -2.611 -0.611 -0.302 RESID 47 (E): -11.450 ----- ----- -0.528 -2.306 -0.601 RESID 48 (K): ----- ----- ----- 0.013 ----- ----- RESID 49 (S): 3.757 ----- 0.437 0.099 0.117 0.624 RESID 50 (R): -1.952 ----- 0.741 0.510 -0.284 0.173 RESID 51 (T): -2.086 ----- -0.384 -0.756 -0.063 -0.081 RESID 52 (A): -0.692 ----- 1.604 -0.141 -0.780 0.092 RESID 53 (S): -3.292 ----- 0.357 0.923 -2.578 -0.472 RESID 54 (S): -6.110 ----- -0.306 -1.020 -0.918 -0.848 RESID 55 (G): -3.025 ----- 0.120 -0.600 ----- -0.577 RESID 56 (D): -2.285 ----- 1.327 0.280 -1.169 0.117 RESID 57 (Y): -4.637 ----- 1.820 -1.105 -3.021 -0.432 RESID 58 (N): -1.421 ----- 0.891 0.457 -1.464 0.362 RESID 59 (K): 0.883 ----- -3.053 -0.189 -1.199 0.026 RESID 60 (N): -2.771 ----- 1.189 -0.514 -1.281 -0.423 RESID 61 (Q): -4.465 ----- -0.379 -0.215 1.627 0.116 RESID 62 (Y): -0.560 ----- -1.596 0.232 -2.603 0.351 RESID 63 (Y): -1.770 ----- -0.320 -0.984 -1.205 0.179 RESID 64 (G): -2.156 ----- 2.280 0.055 ----- 0.200 RESID 65 (I): 2.971 ----- -0.811 -0.427 -1.190 0.420 RESID 66 (T): -1.993 ----- -0.795 -1.216 0.787 0.082 RESID 67 (A): -3.119 ----- 1.208 0.006 -0.498 0.701 RESID 68 (G): -1.194 ----- ----- 0.656 ----- 0.899 RESID 69 (P): ----- ----- ----- -1.133 -0.536 ----- RESID 70 (A): -0.239 ----- -0.242 -1.547 -1.758 0.038 RESID 71 (Y): 5.668 ----- -1.069 -1.554 -0.756 0.647 RESID 72 (R): 4.729 ----- -1.198 0.035 -1.141 0.046 RESID 73 (I): 2.229 ----- 1.831 2.932 ----- 0.329 RESID 74 (N): -10.472 ----- -0.233 -3.564 -1.693 -0.876 RESID 75 (D): -5.320 ----- -1.556 1.330 -1.466 0.073 RESID 76 (W): -8.469 ----- 0.397 -4.288 ----- -0.348 RESID 77 (A): 7.101 ----- 0.511 -0.167 1.547 -0.534 RESID 78 (S): -1.459 ----- 3.439 -0.549 -2.006 -0.004 RESID 79 (I): -2.069 ----- -1.062 -1.126 -0.363 0.515 RESID 80 (Y): -3.295 ----- -0.486 -0.087 -0.374 -0.030 RESID 81 (G): -2.004 ----- -1.244 -0.393 ----- -0.265 RESID 82 (V): -6.939 ----- 0.935 -2.033 -0.868 0.015 RESID 83 (V): -7.883 ----- -0.035 -0.707 ----- 0.596 RESID 84 (G): -3.903 ----- -0.085 0.952 ----- 0.043 RESID 85 (V): 1.907 ----- -1.138 0.357 -0.045 0.575 RESID 86 (G): -0.557 ----- 0.465 -0.773 ----- 0.744 RESID 87 (Y): 4.195 ----- -1.365 -0.390 -0.523 0.792 RESID 88 (G): 3.318 ----- 1.815 -0.133 ----- -1.285 RESID 89 (K): -17.293 ----- ----- -0.805 ----- 0.147 RESID 90 (F): ----- ----- ----- -1.514 ----- ----- RESID 91 (Q): -5.257 ----- 1.324 -0.386 -0.580 0.329 RESID 92 (T): -0.446 ----- 0.327 -0.207 -1.550 0.081 RESID 93 (T): -1.994 ----- 0.697 -0.672 -0.106 -0.315 RESID 94 (E): -3.102 ----- 0.686 0.790 -2.569 -0.125 RESID 95 (Y): -3.347 ----- ----- -1.300 -1.557 -0.506 RESID 96 (P): ----- ----- ----- 0.134 -1.289 ----- RESID 97 (T): -6.834 ----- 0.361 -0.151 -1.490 -0.189 RESID 98 (Y): -2.717 ----- -0.244 -0.555 -1.458 -0.680 RESID 99 (K): -3.524 ----- -0.247 0.643 -2.080 -0.132 RESID 101 (D): 7.443 ----- 0.496 0.938 -1.929 0.616 RESID 102 (T): 1.717 ----- -1.026 -2.682 0.060 0.099 RESID 104 (D): 0.202 ----- -2.243 -0.815 -0.203 -0.185 RESID 105 (Y): -2.474 ----- 1.743 0.407 -0.806 0.197 RESID 106 (G): 0.196 ----- 0.525 -0.269 ----- 0.801 RESID 107 (F): 3.063 ----- 0.705 0.766 -3.104 0.577 RESID 108 (S): 5.603 ----- -1.013 -1.160 -0.556 -0.850 RESID 109 (Y): -8.330 ----- -0.457 -1.500 -3.521 -0.129 RESID 110 (G): -2.668 ----- 0.523 0.403 ----- 1.295 RESID 111 (A): -1.196 ----- -0.298 0.324 -0.794 0.472 RESID 112 (G): -0.266 ----- -1.592 1.096 ----- 0.161 RESID 113 (L): -2.322 ----- 0.077 -0.434 -0.426 1.013 RESID 114 (Q): -1.999 ----- 1.903 -0.234 0.648 -0.050 RESID 115 (F): 4.470 ----- 0.524 -2.520 -0.819 1.069 RESID 116 (N): 1.431 ----- ----- -2.573 1.935 0.165 RESID 117 (P): ----- ----- ----- -0.506 ----- ----- RESID 118 (M): -6.784 ----- -6.710 -4.127 3.376 -0.764 RESID 119 (E): 2.810 ----- 0.174 3.349 -2.489 0.807 RESID 120 (N): -5.386 ----- 0.372 -1.173 -0.510 -0.358 RESID 121 (V): 0.090 ----- -0.081 0.048 0.764 0.076 RESID 122 (A): -2.328 ----- -0.261 -0.804 -0.466 -0.541 RESID 123 (L): -1.251 ----- -1.725 -1.277 -0.713 0.577 RESID 124 (D): 5.140 ----- -3.529 0.408 2.228 -0.069 RESID 125 (F): 3.827 ----- 0.575 -0.403 -0.507 0.417 RESID 126 (S): 3.000 ----- -1.195 1.267 0.594 1.045 RESID 127 (Y): -4.714 ----- -0.514 -2.426 2.670 -0.008 RESID 128 (E): 5.504 ----- -2.545 -0.457 -0.045 0.126 RESID 129 (Q): 2.338 ----- -0.900 -0.928 -1.833 0.554 RESID 130 (S): 0.248 ----- 0.326 -1.164 -0.889 -0.221 RESID 131 (R): 2.645 ----- -0.181 -0.350 -1.900 -1.001 RESID 132 (I): 4.659 ----- -0.258 -1.299 -1.173 0.471 RESID 133 (R): -3.497 ----- ----- 0.192 -2.216 0.563 RESID 135 (V): 0.724 ----- -0.009 0.449 -0.770 0.856 RESID 136 (D): -0.133 ----- 0.055 0.652 -2.214 -0.012 RESID 137 (V): -2.079 ----- -0.012 -0.092 -1.977 0.495 RESID 138 (G): 3.525 ----- 0.306 0.420 ----- -0.252 RESID 139 (T): 2.610 ----- -0.928 -0.607 -1.730 0.445 RESID 140 (W): -0.297 ----- 0.523 -0.614 0.696 0.197 RESID 141 (I): -0.307 ----- 1.438 0.859 -1.335 0.960 RESID 142 (A): -1.779 ----- 0.209 0.169 -1.192 0.269 RESID 143 (G): 0.165 ----- 0.454 -0.310 ----- 1.071 RESID 144 (V): -5.567 ----- -0.094 -1.001 -0.206 0.139 RESID 145 (G): -5.414 ----- -0.457 1.693 ----- 0.008 RESID 146 (Y): 2.495 ----- -1.482 -0.236 0.787 -0.445 RESID 147 (R): 3.579 ----- -0.287 -1.597 -0.961 -0.617 DATA CS_STAT_INFO N RMS: 4.172 ppm Count: 137 Average Difference: 0.913 +/- 4.085 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.362 ppm Count: 130 Average Difference: 0.132 +/- 1.361 ppm DATA CS_STAT_INFO CA RMS: 1.217 ppm Count: 143 Average Difference: 0.441 +/- 1.138 ppm DATA CS_STAT_INFO CB RMS: 1.551 ppm Count: 116 Average Difference: 0.851 +/- 1.303 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 137 Average Difference: -0.153 +/- 0.530 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (T): N 112.900 112.900 115.706 -2.806 RESID 2 (T): C 173.400 173.400 173.689 -0.289 RESID 2 (T): CA 60.600 60.600 61.340 -0.740 RESID 2 (T): CB 71.600 71.600 71.092 0.508 RESID 2 (T): H 8.280 8.280 8.328 -0.048 RESID 3 (S): N 120.900 120.900 119.302 1.598 RESID 3 (S): C 175.500 175.500 173.344 2.156 RESID 3 (S): CA 56.500 56.500 57.206 -0.706 RESID 3 (S): CB 65.000 65.000 65.505 -0.505 RESID 3 (S): H 8.860 8.860 8.552 0.308 RESID 4 (T): N 116.800 116.800 122.807 -6.007 RESID 4 (T): C 174.500 174.500 172.442 2.058 RESID 4 (T): CA 60.900 60.900 61.871 -0.971 RESID 4 (T): CB 70.200 70.200 71.618 -1.418 RESID 4 (T): H 8.550 8.550 8.171 0.379 RESID 5 (V): N 128.800 128.800 126.805 1.995 RESID 5 (V): C 174.500 174.500 173.662 0.838 RESID 5 (V): CA 59.300 59.300 59.461 -0.161 RESID 5 (V): CB 33.500 33.500 35.464 -1.964 RESID 5 (V): H 8.590 8.590 8.437 0.153 RESID 6 (T): N 115.300 115.300 124.446 -9.146 RESID 6 (T): C 172.800 172.800 172.678 0.122 RESID 6 (T): CA 58.300 58.300 60.776 -2.476 RESID 6 (T): CB 70.500 70.500 72.022 -1.522 RESID 6 (T): H 8.700 8.700 8.037 0.663 RESID 7 (G): N 105.800 105.800 109.319 -3.519 RESID 7 (G): C 172.300 172.300 172.029 0.271 RESID 7 (G): CA 44.100 44.100 43.828 0.272 RESID 7 (G): H 8.610 8.610 8.490 0.120 RESID 8 (G): N 106.400 106.400 108.085 -1.685 RESID 8 (G): C 172.900 172.900 171.622 1.278 RESID 8 (G): CA 45.500 45.500 45.033 0.467 RESID 8 (G): H 9.000 9.000 8.087 0.913 RESID 9 (Y): N 121.000 121.000 121.127 -0.127 RESID 9 (Y): C 172.500 172.500 173.192 -0.692 RESID 9 (Y): CA 56.800 56.800 56.175 0.625 RESID 9 (Y): CB 40.500 40.500 42.588 -2.088 RESID 9 (Y): H 8.190 8.190 8.171 0.019 RESID 10 (A): N 126.600 126.600 126.778 -0.178 RESID 10 (A): C 174.200 174.200 174.896 -0.696 RESID 10 (A): CA 48.200 48.200 49.912 -1.712 RESID 10 (A): CB 22.200 22.200 22.946 -0.746 RESID 10 (A): H 6.970 6.970 7.851 -0.881 RESID 11 (Q): N 119.300 119.300 120.577 -1.277 RESID 11 (Q): C 175.300 175.300 175.076 0.224 RESID 11 (Q): CA 53.700 53.700 54.197 -0.497 RESID 11 (Q): CB 32.500 32.500 32.773 -0.273 RESID 11 (Q): H 8.290 8.290 8.284 0.006 RESID 12 (S): N 124.100 124.100 118.440 5.660 RESID 12 (S): C 172.500 172.500 173.196 -0.696 RESID 12 (S): CA 56.900 56.900 56.354 0.546 RESID 12 (S): CB 63.600 63.600 64.743 -1.143 RESID 12 (S): H 9.220 9.220 8.761 0.459 RESID 13 (D): N 123.900 123.900 128.618 -4.718 RESID 13 (D): C 174.600 174.600 174.124 0.476 RESID 13 (D): CA 52.500 52.500 53.932 -1.432 RESID 13 (D): CB 41.900 41.900 44.392 -2.492 RESID 13 (D): H 9.080 9.080 8.590 0.490 RESID 14 (A): N 127.700 127.700 125.752 1.948 RESID 14 (A): C 176.000 176.000 176.470 -0.470 RESID 14 (A): CA 49.800 49.800 50.528 -0.728 RESID 14 (A): CB 19.400 19.400 20.447 -1.047 RESID 14 (A): H 8.550 8.550 8.424 0.126 RESID 15 (Q): N 122.400 122.400 125.071 -2.671 RESID 15 (Q): C 176.500 176.500 176.571 -0.071 RESID 15 (Q): CA 56.800 56.800 55.903 0.897 RESID 15 (Q): CB 27.900 27.900 29.390 -1.490 RESID 15 (Q): H 8.310 8.310 8.453 -0.143 RESID 16 (G): N 112.200 112.200 111.211 0.989 RESID 16 (G): C 174.400 174.400 173.229 1.171 RESID 16 (G): CA 44.900 44.900 45.065 -0.165 RESID 16 (G): H 8.590 8.590 8.832 -0.242 RESID 17 (Q): N 119.300 119.300 119.341 -0.041 RESID 17 (Q): C 176.100 176.100 174.700 1.400 RESID 17 (Q): CA 54.600 54.600 54.581 0.019 RESID 17 (Q): CB 28.400 28.400 30.596 -2.196 RESID 17 (Q): H 8.080 8.080 7.941 0.139 RESID 18 (M): N 119.800 119.800 121.035 -1.235 RESID 18 (M): C 175.400 175.400 175.957 -0.557 RESID 18 (M): CA 55.700 55.700 54.563 1.137 RESID 18 (M): CB 31.800 31.800 33.107 -1.307 RESID 18 (M): H 8.370 8.370 8.333 0.037 RESID 19 (N): N 117.900 117.900 116.973 0.927 RESID 19 (N): C 174.400 174.400 173.849 0.551 RESID 19 (N): CA 52.300 52.300 53.567 -1.267 RESID 19 (N): CB 39.400 39.400 38.534 0.866 RESID 19 (N): H 7.990 7.990 8.341 -0.351 RESID 20 (K): N 120.800 120.800 121.000 -0.200 RESID 20 (K): C 176.300 176.300 175.524 0.776 RESID 20 (K): CA 55.700 55.700 56.129 -0.429 RESID 20 (K): CB 31.900 31.900 34.215 -2.315 RESID 20 (K): H 8.340 8.340 8.418 -0.078 RESID 21 (M): N 120.000 120.000 117.708 2.292 RESID 21 (M): C 175.000 175.000 174.462 0.538 RESID 21 (M): CA 54.500 54.500 54.664 -0.164 RESID 21 (M): CB 34.600 34.600 37.903 -3.303 RESID 21 (M): H 8.480 8.480 8.254 0.226 RESID 22 (G): N 110.900 110.900 106.901 3.999 RESID 22 (G): C 175.000 175.000 171.996 3.004 RESID 22 (G): CA 43.600 43.600 43.764 -0.164 RESID 22 (G): H 8.370 8.370 8.087 0.283 RESID 23 (G): N 110.600 110.600 108.635 1.965 RESID 23 (G): C 172.400 172.400 171.318 1.082 RESID 23 (G): CA 45.900 45.900 43.895 2.005 RESID 23 (G): H 8.200 8.200 7.596 0.604 RESID 24 (F): N 121.900 121.900 116.301 5.599 RESID 24 (F): C 169.600 169.600 174.306 -4.706 RESID 24 (F): CA 54.600 54.600 56.446 -1.846 RESID 24 (F): CB 43.000 43.000 43.439 -0.439 RESID 24 (F): H 9.310 9.310 8.220 1.090 RESID 25 (N): N 117.900 117.900 119.130 -1.230 RESID 25 (N): C 172.100 172.100 173.718 -1.618 RESID 25 (N): CA 50.600 50.600 52.399 -1.799 RESID 25 (N): CB 42.100 42.100 42.187 -0.087 RESID 25 (N): H 8.390 8.390 8.716 -0.326 RESID 26 (L): N 125.500 125.500 125.028 0.472 RESID 26 (L): C 175.400 175.400 174.609 0.791 RESID 26 (L): CA 53.100 53.100 53.550 -0.450 RESID 26 (L): CB 46.200 46.200 46.101 0.099 RESID 26 (L): H 9.260 9.260 8.333 0.927 RESID 27 (K): N 117.600 117.600 124.745 -7.145 RESID 27 (K): C 174.700 174.700 174.753 -0.053 RESID 27 (K): CA 55.000 55.000 54.357 0.643 RESID 27 (K): CB 36.300 36.300 36.135 0.165 RESID 27 (K): H 8.770 8.770 8.289 0.481 RESID 28 (Y): N 120.700 120.700 123.836 -3.136 RESID 28 (Y): C 172.300 172.300 174.523 -2.223 RESID 28 (Y): CA 55.700 55.700 56.727 -1.027 RESID 28 (Y): CB 41.600 41.600 42.549 -0.949 RESID 28 (Y): H 8.330 8.330 8.445 -0.115 RESID 29 (R): N 129.600 129.600 122.528 7.072 RESID 29 (R): C 172.500 172.500 174.056 -1.556 RESID 29 (R): CA 52.700 52.700 54.586 -1.886 RESID 29 (R): CB 33.900 33.900 35.047 -1.147 RESID 29 (R): H 8.700 8.700 8.473 0.227 RESID 30 (Y): N 126.300 126.300 126.390 -0.090 RESID 30 (Y): C 174.800 174.800 173.475 1.325 RESID 30 (Y): CA 56.500 56.500 56.825 -0.325 RESID 30 (Y): CB 42.000 42.000 42.722 -0.722 RESID 30 (Y): H 8.820 8.820 8.243 0.577 RESID 31 (E): N 128.000 128.000 125.054 2.946 RESID 31 (E): C 174.200 174.200 174.524 -0.324 RESID 31 (E): CA 54.500 54.500 53.629 0.871 RESID 31 (E): CB 31.900 31.900 33.587 -1.688 RESID 31 (E): H 8.190 8.190 7.769 0.421 RESID 32 (E): N 121.200 121.200 123.295 -2.095 RESID 32 (E): C 176.600 176.600 175.781 0.819 RESID 32 (E): CA 54.100 54.100 55.891 -1.791 RESID 32 (E): CB 29.900 29.900 30.824 -0.924 RESID 32 (E): H 8.990 8.990 8.660 0.330 RESID 33 (D): N 120.900 120.900 122.395 -1.495 RESID 33 (D): C 176.700 176.700 177.088 -0.388 RESID 33 (D): CA 55.400 55.400 56.864 -1.464 RESID 33 (D): CB 39.800 39.800 40.864 -1.064 RESID 33 (D): H 8.510 8.510 8.540 -0.030 RESID 34 (N): N 114.600 114.600 116.065 -1.465 RESID 34 (N): C 174.100 174.100 174.447 -0.347 RESID 34 (N): CA 53.100 53.100 53.620 -0.520 RESID 34 (N): CB 37.400 37.400 39.452 -2.051 RESID 34 (N): H 8.370 8.370 8.304 0.066 RESID 35 (S): N 112.400 112.400 114.997 -2.597 RESID 35 (S): CA 54.000 54.000 56.601 -2.601 RESID 35 (S): CB 64.400 64.400 64.002 0.398 RESID 35 (S): H 7.140 7.140 7.969 -0.829 RESID 36 (P): CA 62.900 62.900 62.900 -0.000 RESID 36 (P): CB 31.200 31.200 32.042 -0.842 RESID 37 (L): N 122.800 122.800 123.506 -0.706 RESID 37 (L): C 176.200 176.200 176.542 -0.342 RESID 37 (L): CA 53.500 53.500 54.008 -0.508 RESID 37 (L): CB 43.100 43.100 45.371 -2.271 RESID 37 (L): H 7.840 7.840 8.157 -0.317 RESID 38 (G): N 116.500 116.500 112.849 3.651 RESID 38 (G): C 172.700 172.700 172.772 -0.072 RESID 38 (G): CA 44.300 44.300 44.654 -0.354 RESID 38 (G): H 8.970 8.970 8.293 0.677 RESID 39 (V): N 116.200 116.200 126.921 -10.721 RESID 39 (V): C 171.700 171.700 174.903 -3.203 RESID 39 (V): CA 58.700 58.700 61.476 -2.776 RESID 39 (V): CB 35.400 35.400 34.681 0.719 RESID 39 (V): H 7.880 7.880 7.623 0.257 RESID 40 (I): N 124.500 124.500 121.209 3.291 RESID 40 (I): C 171.600 171.600 174.665 -3.065 RESID 40 (I): CA 58.200 58.200 58.237 -0.037 RESID 40 (I): CB 43.700 43.700 41.884 1.816 RESID 40 (I): H 9.050 9.050 8.295 0.755 RESID 41 (G): N 111.400 111.400 110.866 0.534 RESID 41 (G): C 171.900 171.900 172.062 -0.162 RESID 41 (G): CA 42.800 42.800 43.836 -1.036 RESID 41 (G): H 8.850 8.850 8.392 0.458 RESID 42 (S): N 116.500 116.500 119.609 -3.109 RESID 42 (S): C 171.900 171.900 172.688 -0.788 RESID 42 (S): CA 55.900 55.900 55.749 0.151 RESID 42 (S): CB 62.300 62.300 65.461 -3.161 RESID 42 (S): H 9.080 9.080 8.152 0.928 RESID 43 (F): N 128.900 128.900 124.722 4.178 RESID 43 (F): C 172.600 172.600 175.552 -2.952 RESID 43 (F): CA 55.800 55.800 56.444 -0.645 RESID 43 (F): CB 42.700 42.700 42.268 0.432 RESID 43 (F): H 9.170 9.170 8.491 0.679 RESID 44 (T): N 126.300 126.300 120.521 5.779 RESID 44 (T): C 171.100 171.100 172.952 -1.852 RESID 44 (T): CA 60.000 60.000 61.112 -1.112 RESID 44 (T): CB 69.700 69.700 71.262 -1.562 RESID 44 (T): H 8.710 8.710 8.800 -0.090 RESID 45 (Y): N 125.400 125.400 129.283 -3.883 RESID 45 (Y): C 173.800 173.800 173.169 0.631 RESID 45 (Y): CA 55.400 55.400 55.298 0.102 RESID 45 (Y): CB 40.700 40.700 41.173 -0.473 RESID 45 (Y): H 8.080 8.080 8.609 -0.529 RESID 46 (T): N 117.200 117.200 124.596 -7.396 RESID 46 (T): C 171.600 171.600 171.802 -0.202 RESID 46 (T): CA 58.500 58.500 60.522 -2.022 RESID 46 (T): CB 71.100 71.100 70.555 0.545 RESID 46 (T): H 8.500 8.500 7.872 0.628 RESID 47 (E): N 111.600 111.600 124.317 -12.717 RESID 47 (E): CA 54.100 54.100 55.059 -0.959 RESID 47 (E): CB 32.100 32.100 33.919 -1.819 RESID 47 (E): H 8.130 8.130 8.480 -0.350 RESID 48 (K): CA 55.900 55.900 55.467 0.434 RESID 49 (S): N 123.300 123.300 119.044 4.256 RESID 49 (S): C 174.100 174.100 174.202 -0.102 RESID 49 (S): CA 58.000 58.000 57.578 0.422 RESID 49 (S): CB 63.700 63.700 64.153 -0.453 RESID 49 (S): H 8.880 8.880 8.488 0.392 RESID 50 (R): N 123.700 123.700 123.557 0.143 RESID 50 (R): C 176.100 176.100 175.787 0.313 RESID 50 (R): CA 55.900 55.900 55.234 0.666 RESID 50 (R): CB 30.600 30.600 32.811 -2.211 RESID 50 (R): H 8.530 8.530 8.360 0.170 RESID 51 (T): N 115.100 115.100 114.304 0.796 RESID 51 (T): C 174.400 174.400 175.396 -0.996 RESID 51 (T): CA 61.100 61.100 61.521 -0.421 RESID 51 (T): CB 69.200 69.200 69.848 -0.648 RESID 51 (T): H 8.200 8.200 8.333 -0.133 RESID 52 (A): N 126.300 126.300 126.781 -0.481 RESID 52 (A): C 178.100 178.100 177.390 0.710 RESID 52 (A): CA 52.000 52.000 52.451 -0.451 RESID 52 (A): CB 18.800 18.800 19.112 -0.312 RESID 52 (A): H 8.400 8.400 8.580 -0.180 RESID 53 (S): N 115.000 115.000 117.478 -2.478 RESID 53 (S): C 174.800 174.800 175.674 -0.874 RESID 53 (S): CA 58.500 58.500 58.605 -0.105 RESID 53 (S): CB 62.500 62.500 63.183 -0.683 RESID 53 (S): H 8.260 8.260 8.536 -0.276 RESID 54 (S): N 116.700 116.700 119.863 -3.163 RESID 54 (S): C 175.000 175.000 175.529 -0.529 RESID 54 (S): CA 58.300 58.300 59.670 -1.370 RESID 54 (S): CB 62.700 62.700 63.480 -0.780 RESID 54 (S): H 8.020 8.020 8.540 -0.520 RESID 55 (G): N 110.700 110.700 107.824 2.876 RESID 55 (G): C 173.700 173.700 173.685 0.015 RESID 55 (G): CA 44.700 44.700 44.807 -0.107 RESID 55 (G): H 8.180 8.180 8.480 -0.300 RESID 56 (D): N 120.500 120.500 121.512 -1.012 RESID 56 (D): C 175.500 175.500 174.742 0.758 RESID 56 (D): CA 53.700 53.700 54.100 -0.400 RESID 56 (D): CB 40.500 40.500 40.584 -0.084 RESID 56 (D): H 7.840 7.840 8.132 -0.291 RESID 57 (Y): N 120.800 120.800 126.068 -5.268 RESID 57 (Y): C 175.500 175.500 173.758 1.742 RESID 57 (Y): CA 57.100 57.100 57.822 -0.723 RESID 57 (Y): CB 37.900 37.900 39.928 -2.028 RESID 57 (Y): H 8.070 8.070 8.486 -0.416 RESID 58 (N): N 121.200 121.200 123.646 -2.446 RESID 58 (N): C 173.900 173.900 173.611 0.289 RESID 58 (N): CA 52.500 52.500 52.078 0.422 RESID 58 (N): CB 39.100 39.100 42.602 -3.502 RESID 58 (N): H 8.190 8.190 8.273 -0.083 RESID 59 (K): N 120.700 120.700 120.515 0.185 RESID 59 (K): C 171.600 171.600 174.911 -3.311 RESID 59 (K): CA 55.200 55.200 55.436 -0.236 RESID 59 (K): CB 33.800 33.800 34.956 -1.155 RESID 59 (K): H 8.110 8.110 8.349 -0.239 RESID 60 (N): N 122.100 122.100 124.010 -1.910 RESID 60 (N): C 175.200 175.200 173.701 1.499 RESID 60 (N): CA 51.800 51.800 51.711 0.089 RESID 60 (N): CB 39.800 39.800 41.095 -1.295 RESID 60 (N): H 8.270 8.270 8.747 -0.477 RESID 61 (Q): N 119.800 119.800 123.167 -3.367 RESID 61 (Q): C 173.400 173.400 173.134 0.266 RESID 61 (Q): CA 54.400 54.400 54.359 0.041 RESID 61 (Q): CB 34.900 34.900 32.779 2.121 RESID 61 (Q): H 8.470 8.470 7.954 0.516 RESID 62 (Y): N 122.900 122.900 115.174 7.726 RESID 62 (Y): C 171.500 171.500 172.637 -1.137 RESID 62 (Y): CA 56.400 56.400 56.016 0.384 RESID 62 (Y): CB 39.800 39.800 41.142 -1.342 RESID 62 (Y): H 8.550 8.550 7.915 0.635 RESID 63 (Y): N 123.100 123.100 118.169 4.931 RESID 63 (Y): C 174.000 174.000 175.483 -1.483 RESID 63 (Y): CA 54.300 54.300 55.483 -1.183 RESID 63 (Y): CB 41.400 41.400 42.251 -0.851 RESID 63 (Y): H 8.270 8.270 8.175 0.095 RESID 64 (G): N 106.200 106.200 108.889 -2.689 RESID 64 (G): C 174.200 174.200 172.317 1.883 RESID 64 (G): CA 44.200 44.200 44.070 0.130 RESID 64 (G): H 8.580 8.580 8.839 -0.259 RESID 65 (I): N 127.900 127.900 125.171 2.729 RESID 65 (I): C 174.400 174.400 174.804 -0.404 RESID 65 (I): CA 59.700 59.700 60.259 -0.559 RESID 65 (I): CB 39.300 39.300 40.457 -1.157 RESID 65 (I): H 8.940 8.940 8.621 0.319 RESID 66 (T): N 115.300 115.300 121.743 -6.443 RESID 66 (T): C 172.500 172.500 172.361 0.139 RESID 66 (T): CA 58.400 58.400 59.601 -1.201 RESID 66 (T): CB 72.900 72.900 70.903 1.997 RESID 66 (T): H 8.750 8.750 8.080 0.670 RESID 67 (A): N 119.100 119.100 124.679 -5.579 RESID 67 (A): C 176.500 176.500 175.007 1.493 RESID 67 (A): CA 51.400 51.400 50.500 0.900 RESID 67 (A): CB 22.100 22.100 22.814 -0.713 RESID 67 (A): H 9.240 9.240 8.302 0.938 RESID 68 (G): N 104.300 104.300 106.275 -1.975 RESID 68 (G): CA 45.600 45.600 43.431 2.169 RESID 68 (G): H 8.830 8.830 8.013 0.817 RESID 69 (P): CA 61.000 61.000 62.267 -1.266 RESID 69 (P): CB 32.600 32.600 33.454 -0.854 RESID 70 (A): N 120.000 120.000 120.554 -0.554 RESID 70 (A): C 175.200 175.200 175.254 -0.054 RESID 70 (A): CA 49.300 49.300 51.238 -1.938 RESID 70 (A): CB 20.800 20.800 22.913 -2.113 RESID 70 (A): H 7.760 7.760 8.104 -0.344 RESID 71 (Y): N 125.400 125.400 121.874 3.526 RESID 71 (Y): C 173.900 173.900 174.253 -0.353 RESID 71 (Y): CA 55.700 55.700 57.649 -1.949 RESID 71 (Y): CB 41.500 41.500 42.199 -0.699 RESID 71 (Y): H 9.640 9.640 8.856 0.784 RESID 72 (R): N 131.000 131.000 126.357 4.643 RESID 72 (R): C 173.900 173.900 174.799 -0.899 RESID 72 (R): CA 55.700 55.700 55.105 0.595 RESID 72 (R): CB 29.300 29.300 32.771 -3.471 RESID 72 (R): H 8.780 8.780 8.073 0.707 RESID 73 (I): N 129.200 129.200 123.083 6.117 RESID 73 (I): C 176.200 176.200 175.268 0.932 RESID 73 (I): CA 62.500 62.500 60.145 2.355 RESID 73 (I): H 8.380 8.380 8.243 0.137 RESID 74 (N): N 114.600 114.600 123.412 -8.812 RESID 74 (N): C 174.600 174.600 175.433 -0.833 RESID 74 (N): CA 51.600 51.600 55.513 -3.913 RESID 74 (N): CB 36.700 36.700 38.686 -1.986 RESID 74 (N): H 7.870 7.870 8.770 -0.900 RESID 75 (D): N 113.700 113.700 117.330 -3.630 RESID 75 (D): C 175.500 175.500 175.799 -0.299 RESID 75 (D): CA 56.400 56.400 54.428 1.972 RESID 75 (D): CB 39.500 39.500 40.970 -1.470 RESID 75 (D): H 8.270 8.270 8.313 -0.043 RESID 76 (W): N 113.500 113.500 121.604 -8.104 RESID 76 (W): C 176.100 176.100 175.023 1.077 RESID 76 (W): CA 55.500 55.500 56.257 -0.757 RESID 76 (W): H 7.960 7.960 7.691 0.269 RESID 77 (A): N 124.400 124.400 125.976 -1.576 RESID 77 (A): C 175.300 175.300 176.929 -1.629 RESID 77 (A): CA 51.600 51.600 52.102 -0.502 RESID 77 (A): CB 21.200 21.200 19.231 1.969 RESID 77 (A): H 7.670 7.670 7.467 0.203 RESID 78 (S): N 113.500 113.500 113.051 0.449 RESID 78 (S): C 176.100 176.100 173.858 2.242 RESID 78 (S): CA 57.000 57.000 57.215 -0.215 RESID 78 (S): CB 64.900 64.900 65.777 -0.877 RESID 78 (S): H 8.010 8.010 7.898 0.112 RESID 79 (I): N 120.000 120.000 120.786 -0.786 RESID 79 (I): C 172.300 172.300 174.749 -2.449 RESID 79 (I): CA 58.000 58.000 60.193 -2.193 RESID 79 (I): CB 41.900 41.900 42.129 -0.229 RESID 79 (I): H 8.950 8.950 8.314 0.636 RESID 80 (Y): N 119.800 119.800 121.104 -1.304 RESID 80 (Y): C 172.900 172.900 173.562 -0.662 RESID 80 (Y): CA 55.500 55.500 55.832 -0.332 RESID 80 (Y): CB 40.900 40.900 41.451 -0.551 RESID 80 (Y): H 8.220 8.220 8.400 -0.180 RESID 81 (G): N 105.500 105.500 106.921 -1.421 RESID 81 (G): C 170.700 170.700 172.093 -1.393 RESID 81 (G): CA 43.800 43.800 44.066 -0.266 RESID 81 (G): H 7.970 7.970 8.226 -0.256 RESID 82 (V): N 110.800 110.800 116.397 -5.597 RESID 82 (V): C 174.200 174.200 173.530 0.670 RESID 82 (V): CA 57.900 57.900 59.310 -1.410 RESID 82 (V): CB 35.100 35.100 35.538 -0.438 RESID 82 (V): H 8.430 8.430 8.368 0.062 RESID 83 (V): N 112.800 112.800 121.160 -8.360 RESID 83 (V): C 174.500 174.500 174.242 0.258 RESID 83 (V): CA 58.700 58.700 58.816 -0.116 RESID 83 (V): H 8.820 8.820 8.224 0.596 RESID 84 (G): N 108.200 108.200 111.840 -3.640 RESID 84 (G): C 171.200 171.200 171.652 -0.452 RESID 84 (G): CA 46.400 46.400 45.597 0.803 RESID 84 (G): H 8.450 8.450 8.343 0.107 RESID 85 (V): N 121.700 121.700 118.766 2.934 RESID 85 (V): C 172.400 172.400 174.950 -2.550 RESID 85 (V): CA 59.100 59.100 60.868 -1.768 RESID 85 (V): CB 35.600 35.600 35.768 -0.168 RESID 85 (V): H 8.730 8.730 8.168 0.562 RESID 86 (G): N 113.200 113.200 112.869 0.331 RESID 86 (G): C 171.900 171.900 172.204 -0.304 RESID 86 (G): CA 43.000 43.000 43.979 -0.979 RESID 86 (G): H 8.850 8.850 8.417 0.433 RESID 87 (Y): N 122.800 122.800 120.919 1.881 RESID 87 (Y): C 173.600 173.600 173.942 -0.342 RESID 87 (Y): CA 55.400 55.400 54.664 0.736 RESID 87 (Y): CB 42.300 42.300 41.186 1.114 RESID 87 (Y): H 9.040 9.040 8.606 0.434 RESID 88 (G): N 111.800 111.800 109.169 2.631 RESID 88 (G): C 174.100 174.100 172.128 1.972 RESID 88 (G): CA 44.100 44.100 43.837 0.263 RESID 88 (G): H 7.890 7.890 9.014 -1.124 RESID 89 (K): N 106.400 106.400 121.160 -14.760 RESID 89 (K): CA 54.300 54.300 54.938 -0.638 RESID 89 (K): H 8.610 8.610 8.378 0.232 RESID 90 (F): CA 54.900 54.900 56.682 -1.782 RESID 91 (Q): N 121.600 121.600 123.877 -2.277 RESID 91 (Q): C 175.900 175.900 174.692 1.208 RESID 91 (Q): CA 55.000 55.000 55.026 -0.026 RESID 91 (Q): CB 29.500 29.500 30.938 -1.438 RESID 91 (Q): H 8.270 8.270 8.571 -0.301 RESID 92 (T): N 116.500 116.500 116.525 -0.025 RESID 92 (T): C 174.400 174.400 173.800 0.600 RESID 92 (T): CA 60.600 60.600 60.219 0.381 RESID 92 (T): CB 69.100 69.100 70.335 -1.235 RESID 92 (T): H 8.400 8.400 8.449 -0.049 RESID 93 (T): N 115.600 115.600 118.242 -2.642 RESID 93 (T): C 174.400 174.400 173.353 1.047 RESID 93 (T): CA 61.300 61.300 62.453 -1.153 RESID 93 (T): CB 68.700 68.700 69.279 -0.579 RESID 93 (T): H 8.040 8.040 8.428 -0.388 RESID 94 (E): N 122.800 122.800 124.903 -2.103 RESID 94 (E): C 175.500 175.500 174.845 0.655 RESID 94 (E): CA 56.500 56.500 56.123 0.377 RESID 94 (E): CB 29.100 29.100 31.127 -2.027 RESID 94 (E): H 8.290 8.290 8.325 -0.035 RESID 95 (Y): N 119.700 119.700 121.973 -2.273 RESID 95 (Y): CA 55.100 55.100 56.460 -1.360 RESID 95 (Y): CB 37.600 37.600 38.527 -0.927 RESID 95 (Y): H 7.850 7.850 8.363 -0.513 RESID 96 (P): CA 63.400 63.400 63.648 -0.248 RESID 96 (P): CB 30.900 30.900 31.986 -1.086 RESID 97 (T): N 112.000 112.000 118.359 -6.359 RESID 97 (T): C 174.100 174.100 173.797 0.303 RESID 97 (T): CA 61.600 61.600 61.399 0.201 RESID 97 (T): CB 68.800 68.800 70.539 -1.739 RESID 97 (T): H 7.880 7.880 7.908 -0.028 RESID 98 (Y): N 121.600 121.600 122.194 -0.594 RESID 98 (Y): C 175.000 175.000 175.428 -0.428 RESID 98 (Y): CA 57.200 57.200 57.397 -0.197 RESID 98 (Y): CB 37.800 37.800 39.549 -1.749 RESID 98 (Y): H 7.940 7.940 8.537 -0.597 RESID 99 (K): N 122.800 122.800 124.883 -2.083 RESID 99 (K): C 175.800 175.800 176.667 -0.867 RESID 99 (K): CA 55.600 55.600 55.510 0.090 RESID 99 (K): CB 32.100 32.100 34.469 -2.369 RESID 99 (K): H 7.990 7.990 8.520 -0.530 RESID 101 (D): N 122.400 122.400 117.942 4.458 RESID 101 (D): C 175.900 175.900 176.501 -0.601 RESID 101 (D): CA 53.700 53.700 53.321 0.379 RESID 101 (D): CB 40.700 40.700 40.993 -0.293 RESID 101 (D): H 8.360 8.360 8.133 0.227 RESID 102 (T): N 115.300 115.300 120.798 -5.498 RESID 102 (T): C 173.600 173.600 175.541 -1.941 RESID 102 (T): CA 61.300 61.300 64.474 -3.174 RESID 102 (T): CB 69.200 69.200 69.417 -0.217 RESID 102 (T): H 8.270 8.270 8.611 -0.341 RESID 104 (D): N 121.400 121.400 122.117 -0.717 RESID 104 (D): C 172.900 172.900 175.300 -2.400 RESID 104 (D): CA 53.400 53.400 53.830 -0.430 RESID 104 (D): CB 43.000 43.000 42.878 0.122 RESID 104 (D): H 8.140 8.140 8.208 -0.068 RESID 105 (Y): N 116.000 116.000 120.150 -4.150 RESID 105 (Y): C 176.100 176.100 174.327 1.773 RESID 105 (Y): CA 55.800 55.800 55.242 0.558 RESID 105 (Y): CB 41.200 41.200 42.015 -0.815 RESID 105 (Y): H 8.360 8.360 8.201 0.159 RESID 106 (G): N 107.800 107.800 107.726 0.074 RESID 106 (G): C 172.100 172.100 171.585 0.515 RESID 106 (G): CA 44.200 44.200 44.492 -0.292 RESID 106 (G): H 9.030 9.030 8.316 0.714 RESID 107 (F): N 120.500 120.500 117.494 3.006 RESID 107 (F): C 175.300 175.300 174.861 0.439 RESID 107 (F): CA 57.300 57.300 56.487 0.813 RESID 107 (F): CB 40.000 40.000 42.731 -2.731 RESID 107 (F): H 8.720 8.720 8.152 0.568 RESID 108 (S): N 121.500 121.500 115.958 5.542 RESID 108 (S): C 171.500 171.500 172.629 -1.129 RESID 108 (S): CA 55.900 55.900 57.741 -1.841 RESID 108 (S): CB 65.500 65.500 66.564 -1.064 RESID 108 (S): H 7.880 7.880 8.844 -0.964 RESID 109 (Y): N 117.900 117.900 123.734 -5.834 RESID 109 (Y): C 173.100 173.100 173.649 -0.549 RESID 109 (Y): CA 55.100 55.100 56.620 -1.520 RESID 109 (Y): CB 39.500 39.500 43.104 -3.604 RESID 109 (Y): H 8.510 8.510 8.726 -0.216 RESID 110 (G): N 105.900 105.900 108.489 -2.589 RESID 110 (G): C 171.400 171.400 170.742 0.658 RESID 110 (G): CA 45.800 45.800 45.123 0.677 RESID 110 (G): H 8.810 8.810 7.477 1.333 RESID 111 (A): N 118.900 118.900 119.673 -0.773 RESID 111 (A): C 174.400 174.400 174.549 -0.149 RESID 111 (A): CA 50.700 50.700 50.088 0.612 RESID 111 (A): CB 21.800 21.800 22.526 -0.727 RESID 111 (A): H 8.140 8.140 6.982 1.158 RESID 112 (G): N 105.500 105.500 105.428 0.072 RESID 112 (G): C 169.600 169.600 171.022 -1.422 RESID 112 (G): CA 44.900 44.900 44.050 0.850 RESID 112 (G): H 7.640 7.640 7.441 0.199 RESID 113 (L): N 115.900 115.900 120.240 -4.340 RESID 113 (L): C 174.800 174.800 174.392 0.408 RESID 113 (L): CA 52.300 52.300 53.621 -1.321 RESID 113 (L): CB 46.200 46.200 46.883 -0.683 RESID 113 (L): H 8.830 8.830 8.577 0.253 RESID 114 (Q): N 115.500 115.500 125.628 -10.128 RESID 114 (Q): C 176.500 176.500 174.624 1.876 RESID 114 (Q): CA 53.400 53.400 53.948 -0.548 RESID 114 (Q): CB 32.900 32.900 31.593 1.307 RESID 114 (Q): H 7.780 7.780 8.313 -0.533 RESID 115 (F): N 126.100 126.100 122.285 3.815 RESID 115 (F): C 175.300 175.300 174.216 1.084 RESID 115 (F): CA 54.800 54.800 55.960 -1.160 RESID 115 (F): CB 42.800 42.800 42.228 0.572 RESID 115 (F): H 9.630 9.630 8.363 1.267 RESID 116 (N): N 119.800 119.800 118.062 1.738 RESID 116 (N): CA 50.900 50.900 53.329 -2.429 RESID 116 (N): CB 40.400 40.400 38.126 2.274 RESID 116 (N): H 9.430 9.430 9.147 0.283 RESID 117 (P): CA 63.700 63.700 64.249 -0.549 RESID 118 (M): N 110.600 110.600 117.301 -6.701 RESID 118 (M): C 170.200 170.200 177.128 -6.928 RESID 118 (M): CA 53.800 53.800 57.508 -3.708 RESID 118 (M): CB 35.600 35.600 32.299 3.301 RESID 118 (M): H 7.240 7.240 8.221 -0.981 RESID 119 (E): N 120.000 120.000 118.502 1.498 RESID 119 (E): C 176.500 176.500 176.123 0.377 RESID 119 (E): CA 58.900 58.900 55.362 3.538 RESID 119 (E): CB 28.200 28.200 30.311 -2.111 RESID 119 (E): H 8.950 8.950 8.003 0.947 RESID 120 (N): N 112.000 112.000 116.678 -4.678 RESID 120 (N): C 174.500 174.500 174.121 0.379 RESID 120 (N): CA 53.000 53.000 53.726 -0.726 RESID 120 (N): CB 38.300 38.300 38.659 -0.359 RESID 120 (N): H 8.300 8.300 8.661 -0.361 RESID 121 (V): N 118.000 118.000 116.787 1.213 RESID 121 (V): C 174.400 174.400 173.103 1.297 RESID 121 (V): CA 60.300 60.300 59.445 0.855 RESID 121 (V): CB 34.900 34.900 34.476 0.424 RESID 121 (V): H 7.540 7.540 7.255 0.285 RESID 122 (A): N 126.100 126.100 128.307 -2.207 RESID 122 (A): C 174.900 174.900 174.729 0.171 RESID 122 (A): CA 49.300 49.300 49.837 -0.537 RESID 122 (A): CB 22.800 22.800 22.709 0.091 RESID 122 (A): H 8.130 8.130 8.027 0.103 RESID 123 (L): N 119.800 119.800 119.212 0.588 RESID 123 (L): C 174.300 174.300 175.223 -0.923 RESID 123 (L): CA 53.200 53.200 53.137 0.063 RESID 123 (L): CB 43.900 43.900 44.837 -0.938 RESID 123 (L): H 8.890 8.890 7.642 1.248 RESID 124 (D): N 126.600 126.600 121.064 5.536 RESID 124 (D): C 171.900 171.900 174.591 -2.691 RESID 124 (D): CA 53.500 53.500 52.847 0.652 RESID 124 (D): CB 47.000 47.000 44.527 2.473 RESID 124 (D): H 8.480 8.480 8.465 0.015 RESID 125 (F): N 123.000 123.000 128.516 -5.516 RESID 125 (F): C 173.800 173.800 173.123 0.677 RESID 125 (F): CA 55.300 55.300 56.684 -1.384 RESID 125 (F): CB 42.300 42.300 43.021 -0.721 RESID 125 (F): H 8.590 8.590 8.539 0.051 RESID 126 (S): N 118.700 118.700 122.422 -3.722 RESID 126 (S): C 171.300 171.300 172.003 -0.703 RESID 126 (S): CA 57.800 57.800 56.882 0.918 RESID 126 (S): CB 66.600 66.600 65.955 0.645 RESID 126 (S): H 9.280 9.280 7.557 1.723 RESID 127 (Y): N 117.900 117.900 122.002 -4.102 RESID 127 (Y): C 174.100 174.100 173.380 0.720 RESID 127 (Y): CA 54.800 54.800 55.077 -0.277 RESID 127 (Y): CB 42.200 42.200 40.208 1.992 RESID 127 (Y): H 8.390 8.390 7.903 0.487 RESID 128 (E): N 129.900 129.900 125.476 4.424 RESID 128 (E): C 172.200 172.200 175.039 -2.839 RESID 128 (E): CA 53.700 53.700 54.349 -0.649 RESID 128 (E): CB 33.400 33.400 33.420 -0.020 RESID 128 (E): H 8.430 8.430 8.098 0.332 RESID 129 (Q): N 127.300 127.300 124.702 2.598 RESID 129 (Q): C 173.600 173.600 174.650 -1.050 RESID 129 (Q): CA 53.000 53.000 54.586 -1.585 RESID 129 (Q): CB 31.000 31.000 33.397 -2.397 RESID 129 (Q): H 9.160 9.160 8.518 0.642 RESID 130 (S): N 118.300 118.300 116.149 2.151 RESID 130 (S): C 173.700 173.700 172.450 1.250 RESID 130 (S): CA 56.100 56.100 56.980 -0.880 RESID 130 (S): CB 65.800 65.800 66.216 -0.416 RESID 130 (S): H 8.410 8.410 8.686 -0.276 RESID 131 (R): N 126.500 126.500 127.804 -1.304 RESID 131 (R): C 174.600 174.600 173.999 0.601 RESID 131 (R): CA 54.900 54.900 55.071 -0.171 RESID 131 (R): CB 30.600 30.600 33.381 -2.781 RESID 131 (R): H 7.610 7.610 8.571 -0.961 RESID 132 (I): N 129.200 129.200 127.820 1.380 RESID 132 (I): C 175.200 175.200 174.766 0.434 RESID 132 (I): CA 58.600 58.600 59.751 -1.151 RESID 132 (I): CB 38.300 38.300 40.190 -1.890 RESID 132 (I): H 8.680 8.680 8.273 0.407 RESID 133 (R): N 126.800 126.800 129.195 -2.395 RESID 133 (R): CA 57.700 57.700 57.455 0.245 RESID 133 (R): CB 27.200 27.200 29.000 -1.800 RESID 133 (R): H 9.310 9.310 9.067 0.243 RESID 135 (V): N 124.000 124.000 122.217 1.783 RESID 135 (V): C 174.500 174.500 174.584 -0.084 RESID 135 (V): CA 61.400 61.400 61.538 -0.138 RESID 135 (V): CB 32.200 32.200 33.861 -1.661 RESID 135 (V): H 8.130 8.130 7.277 0.853 RESID 136 (D): N 127.200 127.200 128.195 -0.995 RESID 136 (D): C 175.000 175.000 175.091 -0.091 RESID 136 (D): CA 53.700 53.700 54.094 -0.395 RESID 136 (D): CB 40.800 40.800 42.817 -2.017 RESID 136 (D): H 8.070 8.070 8.188 -0.118 RESID 137 (V): N 124.400 124.400 123.678 0.722 RESID 137 (V): C 174.800 174.800 175.296 -0.496 RESID 137 (V): CA 60.200 60.200 60.329 -0.129 RESID 137 (V): CB 32.400 32.400 33.594 -1.194 RESID 137 (V): H 8.680 8.680 8.379 0.301 RESID 138 (G): N 117.600 117.600 114.360 3.240 RESID 138 (G): C 172.700 172.700 172.528 0.172 RESID 138 (G): CA 44.300 44.300 44.095 0.205 RESID 138 (G): H 8.270 8.270 8.773 -0.503 RESID 139 (T): N 123.800 123.800 116.481 7.319 RESID 139 (T): C 172.000 172.000 173.218 -1.218 RESID 139 (T): CA 60.600 60.600 59.551 1.049 RESID 139 (T): CB 69.600 69.600 72.021 -2.421 RESID 139 (T): H 8.680 8.680 8.389 0.291 RESID 140 (W): N 126.300 126.300 128.168 -1.868 RESID 140 (W): C 175.300 175.300 173.650 1.650 RESID 140 (W): CA 55.700 55.700 56.441 -0.741 RESID 140 (W): CB 32.200 32.200 31.917 0.283 RESID 140 (W): H 8.370 8.370 8.149 0.221 RESID 141 (I): N 122.700 122.700 128.542 -5.842 RESID 141 (I): C 174.700 174.700 172.498 2.202 RESID 141 (I): CA 60.000 60.000 58.727 1.273 RESID 141 (I): CB 40.300 40.300 41.646 -1.346 RESID 141 (I): H 8.870 8.870 7.248 1.622 RESID 142 (A): N 127.300 127.300 128.799 -1.499 RESID 142 (A): C 175.600 175.600 175.456 0.144 RESID 142 (A): CA 50.300 50.300 50.164 0.136 RESID 142 (A): CB 21.700 21.700 22.885 -1.185 RESID 142 (A): H 8.160 8.160 7.954 0.206 RESID 143 (G): N 108.500 108.500 108.006 0.494 RESID 143 (G): C 172.000 172.000 171.414 0.586 RESID 143 (G): CA 44.900 44.900 45.138 -0.237 RESID 143 (G): H 9.470 9.470 8.153 1.317 RESID 144 (V): N 113.500 113.500 119.293 -5.793 RESID 144 (V): C 173.700 173.700 173.525 0.175 RESID 144 (V): CA 57.900 57.900 58.628 -0.728 RESID 144 (V): CB 35.300 35.300 35.808 -0.508 RESID 144 (V): H 8.630 8.630 8.391 0.239 RESID 145 (G): N 107.400 107.400 112.454 -5.054 RESID 145 (G): C 171.300 171.300 171.414 -0.114 RESID 145 (G): CA 46.000 46.000 44.239 1.761 RESID 145 (G): H 8.400 8.400 8.209 0.191 RESID 146 (Y): N 119.200 119.200 117.965 1.235 RESID 146 (Y): C 172.400 172.400 174.480 -2.080 RESID 146 (Y): CA 55.000 55.000 56.465 -1.465 RESID 146 (Y): CB 42.900 42.900 43.117 -0.217 RESID 146 (Y): H 8.040 8.040 8.583 -0.543 RESID 147 (R): N 125.800 125.800 122.687 3.113 RESID 147 (R): C 174.200 174.200 174.512 -0.312 RESID 147 (R): CA 53.100 53.100 54.896 -1.796 RESID 147 (R): CB 32.400 32.400 32.873 -0.473 RESID 147 (R): H 7.720 7.720 8.309 -0.589 N HA C CA CB H RESID 3 (S): 1.598 ----- 2.156 -0.706 -0.505 0.308 RESID 4 (T): -6.007 ----- 2.058 -0.971 -1.418 0.379 RESID 5 (V): 1.995 ----- 0.838 -0.161 -1.964 0.153 RESID 6 (T): -9.146 ----- 0.122 -2.476 -1.522 0.663 RESID 7 (G): -3.519 ----- 0.271 0.272 ----- 0.120 RESID 8 (G): -1.685 ----- 1.278 0.467 ----- 0.913 RESID 9 (Y): -0.127 ----- -0.692 0.625 -2.088 0.019 RESID 10 (A): -0.178 ----- -0.696 -1.712 -0.746 -0.881 RESID 11 (Q): -1.277 ----- 0.224 -0.497 -0.273 0.006 RESID 12 (S): 5.660 ----- -0.696 0.546 -1.143 0.459 RESID 13 (D): -4.718 ----- 0.476 -1.432 -2.492 0.490 RESID 14 (A): 1.948 ----- -0.470 -0.728 -1.047 0.126 RESID 15 (Q): -2.671 ----- -0.071 0.897 -1.490 -0.143 RESID 16 (G): 0.989 ----- 1.171 -0.165 ----- -0.242 RESID 17 (Q): -0.041 ----- 1.400 0.019 -2.196 0.139 RESID 18 (M): -1.235 ----- -0.557 1.137 -1.307 0.037 RESID 19 (N): 0.927 ----- 0.551 -1.267 0.866 -0.351 RESID 20 (K): -0.200 ----- 0.776 -0.429 -2.315 -0.078 RESID 21 (M): 2.292 ----- 0.538 -0.164 -3.303 0.226 RESID 22 (G): 3.999 ----- 3.004 -0.164 ----- 0.283 RESID 23 (G): 1.965 ----- 1.082 2.005 ----- 0.604 RESID 24 (F): 5.599 ----- -4.706 -1.846 -0.439 1.090 RESID 25 (N): -1.230 ----- -1.618 -1.799 -0.087 -0.326 RESID 26 (L): 0.472 ----- 0.791 -0.450 0.099 0.927 RESID 27 (K): -7.145 ----- -0.053 0.643 0.165 0.481 RESID 28 (Y): -3.136 ----- -2.223 -1.027 -0.949 -0.115 RESID 29 (R): 7.072 ----- -1.556 -1.886 -1.147 0.227 RESID 30 (Y): -0.090 ----- 1.325 -0.325 -0.722 0.577 RESID 31 (E): 2.946 ----- -0.324 0.871 -1.688 0.421 RESID 32 (E): -2.095 ----- 0.819 -1.791 -0.924 0.330 RESID 33 (D): -1.495 ----- -0.388 -1.464 -1.064 -0.030 RESID 34 (N): -1.465 ----- -0.347 -0.520 -2.051 0.066 RESID 35 (S): -2.597 ----- ----- -2.601 0.398 -0.829 RESID 36 (P): ----- ----- ----- -0.000 -0.842 ----- RESID 37 (L): -0.706 ----- -0.342 -0.508 -2.271 -0.317 RESID 38 (G): 3.651 ----- -0.072 -0.354 ----- 0.677 RESID 39 (V): -10.721 ----- -3.203 -2.776 0.719 0.257 RESID 40 (I): 3.291 ----- -3.065 -0.037 1.816 0.755 RESID 41 (G): 0.534 ----- -0.162 -1.036 ----- 0.458 RESID 42 (S): -3.109 ----- -0.788 0.151 -3.161 0.928 RESID 43 (F): 4.178 ----- -2.952 -0.645 0.432 0.679 RESID 44 (T): 5.779 ----- -1.852 -1.112 -1.562 -0.090 RESID 45 (Y): -3.883 ----- 0.631 0.102 -0.473 -0.529 RESID 46 (T): -7.396 ----- -0.202 -2.022 0.545 0.628 RESID 47 (E): -12.717 ----- ----- -0.959 -1.819 -0.350 RESID 48 (K): ----- ----- ----- 0.434 ----- ----- RESID 49 (S): 4.256 ----- -0.102 0.422 -0.453 0.392 RESID 50 (R): 0.143 ----- 0.313 0.666 -2.211 0.170 RESID 51 (T): 0.796 ----- -0.996 -0.421 -0.648 -0.133 RESID 52 (A): -0.481 ----- 0.710 -0.451 -0.312 -0.180 RESID 53 (S): -2.478 ----- -0.874 -0.105 -0.683 -0.276 RESID 54 (S): -3.163 ----- -0.529 -1.370 -0.780 -0.520 RESID 55 (G): 2.876 ----- 0.015 -0.107 ----- -0.300 RESID 56 (D): -1.012 ----- 0.758 -0.400 -0.084 -0.291 RESID 57 (Y): -5.268 ----- 1.742 -0.723 -2.028 -0.416 RESID 58 (N): -2.446 ----- 0.289 0.422 -3.502 -0.083 RESID 59 (K): 0.185 ----- -3.311 -0.236 -1.155 -0.239 RESID 60 (N): -1.910 ----- 1.499 0.089 -1.295 -0.477 RESID 61 (Q): -3.367 ----- 0.266 0.041 2.121 0.516 RESID 62 (Y): 7.726 ----- -1.137 0.384 -1.342 0.635 RESID 63 (Y): 4.931 ----- -1.483 -1.183 -0.851 0.095 RESID 64 (G): -2.689 ----- 1.883 0.130 ----- -0.259 RESID 65 (I): 2.729 ----- -0.404 -0.559 -1.157 0.319 RESID 66 (T): -6.443 ----- 0.139 -1.201 1.997 0.670 RESID 67 (A): -5.579 ----- 1.493 0.900 -0.713 0.938 RESID 68 (G): -1.975 ----- ----- 2.169 ----- 0.817 RESID 69 (P): ----- ----- ----- -1.266 -0.854 ----- RESID 70 (A): -0.554 ----- -0.054 -1.938 -2.113 -0.344 RESID 71 (Y): 3.526 ----- -0.353 -1.949 -0.699 0.784 RESID 72 (R): 4.643 ----- -0.899 0.595 -3.471 0.707 RESID 73 (I): 6.117 ----- 0.932 2.355 ----- 0.137 RESID 74 (N): -8.812 ----- -0.833 -3.913 -1.986 -0.900 RESID 75 (D): -3.630 ----- -0.299 1.972 -1.470 -0.043 RESID 76 (W): -8.104 ----- 1.077 -0.757 ----- 0.269 RESID 77 (A): -1.576 ----- -1.629 -0.502 1.969 0.203 RESID 78 (S): 0.449 ----- 2.242 -0.215 -0.877 0.112 RESID 79 (I): -0.786 ----- -2.449 -2.193 -0.229 0.636 RESID 80 (Y): -1.304 ----- -0.662 -0.332 -0.551 -0.180 RESID 81 (G): -1.421 ----- -1.393 -0.266 ----- -0.256 RESID 82 (V): -5.597 ----- 0.670 -1.410 -0.438 0.062 RESID 83 (V): -8.360 ----- 0.258 -0.116 ----- 0.596 RESID 84 (G): -3.640 ----- -0.452 0.803 ----- 0.107 RESID 85 (V): 2.934 ----- -2.550 -1.768 -0.168 0.562 RESID 86 (G): 0.331 ----- -0.304 -0.979 ----- 0.433 RESID 87 (Y): 1.881 ----- -0.342 0.736 1.114 0.434 RESID 88 (G): 2.631 ----- 1.972 0.263 ----- -1.124 RESID 89 (K): -14.760 ----- ----- -0.638 ----- 0.232 RESID 90 (F): ----- ----- ----- -1.782 ----- ----- RESID 91 (Q): -2.277 ----- 1.208 -0.026 -1.438 -0.301 RESID 92 (T): -0.025 ----- 0.600 0.381 -1.235 -0.049 RESID 93 (T): -2.642 ----- 1.047 -1.153 -0.579 -0.388 RESID 94 (E): -2.103 ----- 0.655 0.377 -2.027 -0.035 RESID 95 (Y): -2.273 ----- ----- -1.360 -0.927 -0.513 RESID 96 (P): ----- ----- ----- -0.248 -1.086 ----- RESID 97 (T): -6.359 ----- 0.303 0.201 -1.739 -0.028 RESID 98 (Y): -0.594 ----- -0.428 -0.197 -1.749 -0.597 RESID 99 (K): -2.083 ----- -0.867 0.090 -2.369 -0.530 RESID 101 (D): 4.458 ----- -0.601 0.379 -0.293 0.227 RESID 102 (T): -5.498 ----- -1.941 -3.174 -0.217 -0.341 RESID 104 (D): -0.717 ----- -2.400 -0.430 0.122 -0.068 RESID 105 (Y): -4.150 ----- 1.773 0.558 -0.815 0.159 RESID 106 (G): 0.074 ----- 0.515 -0.292 ----- 0.714 RESID 107 (F): 3.006 ----- 0.439 0.813 -2.731 0.568 RESID 108 (S): 5.542 ----- -1.129 -1.841 -1.064 -0.964 RESID 109 (Y): -5.834 ----- -0.549 -1.520 -3.604 -0.216 RESID 110 (G): -2.589 ----- 0.658 0.677 ----- 1.333 RESID 111 (A): -0.773 ----- -0.149 0.612 -0.727 1.158 RESID 112 (G): 0.072 ----- -1.422 0.850 ----- 0.199 RESID 113 (L): -4.340 ----- 0.408 -1.321 -0.683 0.253 RESID 114 (Q): -10.128 ----- 1.876 -0.548 1.307 -0.533 RESID 115 (F): 3.815 ----- 1.084 -1.160 0.572 1.267 RESID 116 (N): 1.738 ----- ----- -2.429 2.274 0.283 RESID 117 (P): ----- ----- ----- -0.549 ----- ----- RESID 118 (M): -6.701 ----- -6.928 -3.708 3.301 -0.981 RESID 119 (E): 1.498 ----- 0.377 3.538 -2.111 0.947 RESID 120 (N): -4.678 ----- 0.379 -0.726 -0.359 -0.361 RESID 121 (V): 1.213 ----- 1.297 0.855 0.424 0.285 RESID 122 (A): -2.207 ----- 0.171 -0.537 0.091 0.103 RESID 123 (L): 0.588 ----- -0.923 0.063 -0.938 1.248 RESID 124 (D): 5.536 ----- -2.691 0.652 2.473 0.015 RESID 125 (F): -5.516 ----- 0.677 -1.384 -0.721 0.051 RESID 126 (S): -3.722 ----- -0.703 0.918 0.645 1.723 RESID 127 (Y): -4.102 ----- 0.720 -0.277 1.992 0.487 RESID 128 (E): 4.424 ----- -2.839 -0.649 -0.020 0.332 RESID 129 (Q): 2.598 ----- -1.050 -1.585 -2.397 0.642 RESID 130 (S): 2.151 ----- 1.250 -0.880 -0.416 -0.276 RESID 131 (R): -1.304 ----- 0.601 -0.171 -2.781 -0.961 RESID 132 (I): 1.380 ----- 0.434 -1.151 -1.890 0.407 RESID 133 (R): -2.395 ----- ----- 0.245 -1.800 0.243 RESID 135 (V): 1.783 ----- -0.084 -0.138 -1.661 0.853 RESID 136 (D): -0.995 ----- -0.091 -0.395 -2.017 -0.118 RESID 137 (V): 0.722 ----- -0.496 -0.129 -1.194 0.301 RESID 138 (G): 3.240 ----- 0.172 0.205 ----- -0.503 RESID 139 (T): 7.319 ----- -1.218 1.049 -2.421 0.291 RESID 140 (W): -1.868 ----- 1.650 -0.741 0.283 0.221 RESID 141 (I): -5.842 ----- 2.202 1.273 -1.346 1.622 RESID 142 (A): -1.499 ----- 0.144 0.136 -1.185 0.206 RESID 143 (G): 0.494 ----- 0.586 -0.237 ----- 1.317 RESID 144 (V): -5.793 ----- 0.175 -0.728 -0.508 0.239 RESID 145 (G): -5.054 ----- -0.114 1.761 ----- 0.191 RESID 146 (Y): 1.235 ----- -2.080 -1.465 -0.217 -0.543 RESID 147 (R): 3.113 ----- -0.312 -1.796 -0.473 -0.589 DATA CS_STAT_INFO N RMS: 4.222 ppm Count: 137 Average Difference: 0.976 +/- 4.122 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.438 ppm Count: 130 Average Difference: 0.156 +/- 1.435 ppm DATA CS_STAT_INFO CA RMS: 1.207 ppm Count: 143 Average Difference: 0.411 +/- 1.139 ppm DATA CS_STAT_INFO CB RMS: 1.537 ppm Count: 116 Average Difference: 0.815 +/- 1.308 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 137 Average Difference: -0.160 +/- 0.541 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (T): N 112.900 112.900 118.262 -5.362 RESID 2 (T): C 173.400 173.400 173.048 0.352 RESID 2 (T): CA 60.600 60.600 62.114 -1.514 RESID 2 (T): CB 71.600 71.600 71.235 0.365 RESID 2 (T): H 8.280 8.280 8.312 -0.032 RESID 3 (S): N 120.900 120.900 120.791 0.109 RESID 3 (S): C 175.500 175.500 173.268 2.232 RESID 3 (S): CA 56.500 56.500 57.470 -0.970 RESID 3 (S): CB 65.000 65.000 66.127 -1.127 RESID 3 (S): H 8.860 8.860 8.751 0.109 RESID 4 (T): N 116.800 116.800 119.425 -2.625 RESID 4 (T): C 174.500 174.500 172.497 2.003 RESID 4 (T): CA 60.900 60.900 61.681 -0.781 RESID 4 (T): CB 70.200 70.200 71.295 -1.095 RESID 4 (T): H 8.550 8.550 8.273 0.277 RESID 5 (V): N 128.800 128.800 126.582 2.218 RESID 5 (V): C 174.500 174.500 173.533 0.967 RESID 5 (V): CA 59.300 59.300 60.136 -0.836 RESID 5 (V): CB 33.500 33.500 35.274 -1.774 RESID 5 (V): H 8.590 8.590 8.316 0.274 RESID 6 (T): N 115.300 115.300 123.604 -8.304 RESID 6 (T): C 172.800 172.800 172.514 0.286 RESID 6 (T): CA 58.300 58.300 59.640 -1.340 RESID 6 (T): CB 70.500 70.500 70.805 -0.305 RESID 6 (T): H 8.700 8.700 8.045 0.655 RESID 7 (G): N 105.800 105.800 110.177 -4.377 RESID 7 (G): C 172.300 172.300 171.775 0.525 RESID 7 (G): CA 44.100 44.100 43.981 0.119 RESID 7 (G): H 8.610 8.610 8.285 0.325 RESID 8 (G): N 106.400 106.400 107.728 -1.328 RESID 8 (G): C 172.900 172.900 171.854 1.046 RESID 8 (G): CA 45.500 45.500 44.601 0.899 RESID 8 (G): H 9.000 9.000 8.029 0.971 RESID 9 (Y): N 121.000 121.000 118.479 2.521 RESID 9 (Y): C 172.500 172.500 174.118 -1.618 RESID 9 (Y): CA 56.800 56.800 56.233 0.568 RESID 9 (Y): CB 40.500 40.500 42.165 -1.665 RESID 9 (Y): H 8.190 8.190 8.185 0.005 RESID 10 (A): N 126.600 126.600 122.588 4.012 RESID 10 (A): C 174.200 174.200 175.408 -1.208 RESID 10 (A): CA 48.200 48.200 50.253 -2.053 RESID 10 (A): CB 22.200 22.200 22.867 -0.667 RESID 10 (A): H 6.970 6.970 8.654 -1.684 RESID 11 (Q): N 119.300 119.300 121.227 -1.927 RESID 11 (Q): C 175.300 175.300 175.382 -0.082 RESID 11 (Q): CA 53.700 53.700 53.978 -0.278 RESID 11 (Q): CB 32.500 32.500 32.902 -0.402 RESID 11 (Q): H 8.290 8.290 8.260 0.030 RESID 12 (S): N 124.100 124.100 117.423 6.677 RESID 12 (S): C 172.500 172.500 173.379 -0.879 RESID 12 (S): CA 56.900 56.900 56.397 0.503 RESID 12 (S): CB 63.600 63.600 66.268 -2.668 RESID 12 (S): H 9.220 9.220 8.928 0.292 RESID 13 (D): N 123.900 123.900 120.151 3.749 RESID 13 (D): C 174.600 174.600 174.384 0.216 RESID 13 (D): CA 52.500 52.500 52.783 -0.283 RESID 13 (D): CB 41.900 41.900 44.729 -2.829 RESID 13 (D): H 9.080 9.080 8.600 0.480 RESID 14 (A): N 127.700 127.700 123.877 3.823 RESID 14 (A): C 176.000 176.000 176.798 -0.798 RESID 14 (A): CA 49.800 49.800 50.376 -0.576 RESID 14 (A): CB 19.400 19.400 19.945 -0.545 RESID 14 (A): H 8.550 8.550 8.193 0.357 RESID 15 (Q): N 122.400 122.400 126.899 -4.499 RESID 15 (Q): C 176.500 176.500 176.685 -0.185 RESID 15 (Q): CA 56.800 56.800 56.992 -0.192 RESID 15 (Q): CB 27.900 27.900 29.361 -1.461 RESID 15 (Q): H 8.310 8.310 8.535 -0.225 RESID 16 (G): N 112.200 112.200 113.811 -1.611 RESID 16 (G): C 174.400 174.400 174.245 0.155 RESID 16 (G): CA 44.900 44.900 45.184 -0.284 RESID 16 (G): H 8.590 8.590 8.754 -0.164 RESID 17 (Q): N 119.300 119.300 119.665 -0.365 RESID 17 (Q): C 176.100 176.100 175.045 1.055 RESID 17 (Q): CA 54.600 54.600 53.732 0.868 RESID 17 (Q): CB 28.400 28.400 31.110 -2.710 RESID 17 (Q): H 8.080 8.080 7.652 0.428 RESID 18 (M): N 119.800 119.800 122.405 -2.605 RESID 18 (M): C 175.400 175.400 174.957 0.443 RESID 18 (M): CA 55.700 55.700 54.911 0.789 RESID 18 (M): CB 31.800 31.800 31.729 0.071 RESID 18 (M): H 8.370 8.370 8.537 -0.167 RESID 19 (N): N 117.900 117.900 119.322 -1.422 RESID 19 (N): C 174.400 174.400 172.870 1.530 RESID 19 (N): CA 52.300 52.300 53.124 -0.824 RESID 19 (N): CB 39.400 39.400 40.196 -0.796 RESID 19 (N): H 7.990 7.990 8.241 -0.251 RESID 20 (K): N 120.800 120.800 120.332 0.468 RESID 20 (K): C 176.300 176.300 174.899 1.401 RESID 20 (K): CA 55.700 55.700 55.490 0.210 RESID 20 (K): CB 31.900 31.900 36.094 -4.194 RESID 20 (K): H 8.340 8.340 8.410 -0.070 RESID 21 (M): N 120.000 120.000 119.283 0.717 RESID 21 (M): C 175.000 175.000 174.630 0.370 RESID 21 (M): CA 54.500 54.500 54.430 0.070 RESID 21 (M): CB 34.600 34.600 37.977 -3.377 RESID 21 (M): H 8.480 8.480 8.415 0.065 RESID 22 (G): N 110.900 110.900 107.387 3.513 RESID 22 (G): C 175.000 175.000 172.153 2.847 RESID 22 (G): CA 43.600 43.600 44.343 -0.743 RESID 22 (G): H 8.370 8.370 8.311 0.059 RESID 23 (G): N 110.600 110.600 109.453 1.147 RESID 23 (G): C 172.400 172.400 171.616 0.784 RESID 23 (G): CA 45.900 45.900 44.238 1.662 RESID 23 (G): H 8.200 8.200 8.207 -0.007 RESID 24 (F): N 121.900 121.900 116.579 5.321 RESID 24 (F): C 169.600 169.600 174.450 -4.850 RESID 24 (F): CA 54.600 54.600 56.016 -1.416 RESID 24 (F): CB 43.000 43.000 43.401 -0.402 RESID 24 (F): H 9.310 9.310 8.579 0.731 RESID 25 (N): N 117.900 117.900 117.716 0.184 RESID 25 (N): C 172.100 172.100 174.103 -2.003 RESID 25 (N): CA 50.600 50.600 52.395 -1.795 RESID 25 (N): CB 42.100 42.100 41.880 0.220 RESID 25 (N): H 8.390 8.390 8.731 -0.341 RESID 26 (L): N 125.500 125.500 121.861 3.639 RESID 26 (L): C 175.400 175.400 175.998 -0.598 RESID 26 (L): CA 53.100 53.100 54.110 -1.010 RESID 26 (L): CB 46.200 46.200 44.964 1.236 RESID 26 (L): H 9.260 9.260 8.151 1.109 RESID 27 (K): N 117.600 117.600 121.555 -3.955 RESID 27 (K): C 174.700 174.700 175.744 -1.044 RESID 27 (K): CA 55.000 55.000 54.302 0.698 RESID 27 (K): CB 36.300 36.300 36.659 -0.359 RESID 27 (K): H 8.770 8.770 8.563 0.207 RESID 28 (Y): N 120.700 120.700 120.125 0.575 RESID 28 (Y): C 172.300 172.300 173.515 -1.215 RESID 28 (Y): CA 55.700 55.700 55.541 0.159 RESID 28 (Y): CB 41.600 41.600 41.974 -0.374 RESID 28 (Y): H 8.330 8.330 8.129 0.201 RESID 29 (R): N 129.600 129.600 122.917 6.683 RESID 29 (R): C 172.500 172.500 174.160 -1.660 RESID 29 (R): CA 52.700 52.700 54.240 -1.540 RESID 29 (R): CB 33.900 33.900 34.928 -1.028 RESID 29 (R): H 8.700 8.700 8.031 0.669 RESID 30 (Y): N 126.300 126.300 123.544 2.756 RESID 30 (Y): C 174.800 174.800 174.875 -0.075 RESID 30 (Y): CA 56.500 56.500 57.134 -0.634 RESID 30 (Y): CB 42.000 42.000 41.894 0.106 RESID 30 (Y): H 8.820 8.820 8.187 0.633 RESID 31 (E): N 128.000 128.000 119.864 8.136 RESID 31 (E): C 174.200 174.200 175.033 -0.833 RESID 31 (E): CA 54.500 54.500 54.755 -0.255 RESID 31 (E): CB 31.900 31.900 34.595 -2.695 RESID 31 (E): H 8.190 8.190 8.214 -0.024 RESID 32 (E): N 121.200 121.200 122.172 -0.972 RESID 32 (E): C 176.600 176.600 175.607 0.993 RESID 32 (E): CA 54.100 54.100 55.447 -1.347 RESID 32 (E): CB 29.900 29.900 31.023 -1.123 RESID 32 (E): H 8.990 8.990 8.684 0.306 RESID 33 (D): N 120.900 120.900 125.385 -4.485 RESID 33 (D): C 176.700 176.700 176.562 0.138 RESID 33 (D): CA 55.400 55.400 56.172 -0.772 RESID 33 (D): CB 39.800 39.800 40.877 -1.077 RESID 33 (D): H 8.510 8.510 8.623 -0.113 RESID 34 (N): N 114.600 114.600 116.186 -1.586 RESID 34 (N): C 174.100 174.100 174.687 -0.587 RESID 34 (N): CA 53.100 53.100 53.572 -0.472 RESID 34 (N): CB 37.400 37.400 39.614 -2.214 RESID 34 (N): H 8.370 8.370 8.155 0.215 RESID 35 (S): N 112.400 112.400 115.216 -2.816 RESID 35 (S): CA 54.000 54.000 56.906 -2.906 RESID 35 (S): CB 64.400 64.400 64.362 0.038 RESID 35 (S): H 7.140 7.140 7.767 -0.627 RESID 36 (P): CA 62.900 62.900 62.837 0.063 RESID 36 (P): CB 31.200 31.200 32.093 -0.893 RESID 37 (L): N 122.800 122.800 123.797 -0.997 RESID 37 (L): C 176.200 176.200 176.400 -0.200 RESID 37 (L): CA 53.500 53.500 53.906 -0.406 RESID 37 (L): CB 43.100 43.100 44.851 -1.751 RESID 37 (L): H 7.840 7.840 8.203 -0.363 RESID 38 (G): N 116.500 116.500 113.498 3.002 RESID 38 (G): C 172.700 172.700 172.232 0.468 RESID 38 (G): CA 44.300 44.300 44.589 -0.289 RESID 38 (G): H 8.970 8.970 8.231 0.739 RESID 39 (V): N 116.200 116.200 125.732 -9.532 RESID 39 (V): C 171.700 171.700 173.675 -1.975 RESID 39 (V): CA 58.700 58.700 60.382 -1.682 RESID 39 (V): CB 35.400 35.400 35.011 0.389 RESID 39 (V): H 7.880 7.880 7.663 0.217 RESID 40 (I): N 124.500 124.500 128.536 -4.036 RESID 40 (I): C 171.600 171.600 174.305 -2.705 RESID 40 (I): CA 58.200 58.200 59.023 -0.823 RESID 40 (I): CB 43.700 43.700 41.071 2.629 RESID 40 (I): H 9.050 9.050 8.110 0.940 RESID 41 (G): N 111.400 111.400 112.879 -1.479 RESID 41 (G): C 171.900 171.900 172.007 -0.107 RESID 41 (G): CA 42.800 42.800 43.287 -0.487 RESID 41 (G): H 8.850 8.850 7.515 1.335 RESID 42 (S): N 116.500 116.500 119.266 -2.766 RESID 42 (S): C 171.900 171.900 172.457 -0.557 RESID 42 (S): CA 55.900 55.900 56.100 -0.200 RESID 42 (S): CB 62.300 62.300 65.539 -3.239 RESID 42 (S): H 9.080 9.080 7.974 1.106 RESID 43 (F): N 128.900 128.900 124.965 3.935 RESID 43 (F): C 172.600 172.600 175.317 -2.717 RESID 43 (F): CA 55.800 55.800 56.158 -0.358 RESID 43 (F): CB 42.700 42.700 42.028 0.672 RESID 43 (F): H 9.170 9.170 8.301 0.869 RESID 44 (T): N 126.300 126.300 119.187 7.113 RESID 44 (T): C 171.100 171.100 173.276 -2.176 RESID 44 (T): CA 60.000 60.000 61.182 -1.182 RESID 44 (T): CB 69.700 69.700 70.988 -1.288 RESID 44 (T): H 8.710 8.710 8.191 0.519 RESID 45 (Y): N 125.400 125.400 126.490 -1.090 RESID 45 (Y): C 173.800 173.800 175.271 -1.471 RESID 45 (Y): CA 55.400 55.400 56.696 -1.296 RESID 45 (Y): CB 40.700 40.700 41.035 -0.334 RESID 45 (Y): H 8.080 8.080 8.896 -0.816 RESID 46 (T): N 117.200 117.200 119.961 -2.761 RESID 46 (T): C 171.600 171.600 173.738 -2.138 RESID 46 (T): CA 58.500 58.500 60.787 -2.287 RESID 46 (T): CB 71.100 71.100 71.393 -0.293 RESID 46 (T): H 8.500 8.500 9.076 -0.576 RESID 47 (E): N 111.600 111.600 122.483 -10.883 RESID 47 (E): CA 54.100 54.100 54.865 -0.765 RESID 47 (E): CB 32.100 32.100 34.693 -2.593 RESID 47 (E): H 8.130 8.130 8.944 -0.814 RESID 48 (K): CA 55.900 55.900 56.031 -0.131 RESID 49 (S): N 123.300 123.300 119.588 3.712 RESID 49 (S): C 174.100 174.100 174.020 0.080 RESID 49 (S): CA 58.000 58.000 57.651 0.349 RESID 49 (S): CB 63.700 63.700 64.928 -1.228 RESID 49 (S): H 8.880 8.880 8.455 0.425 RESID 50 (R): N 123.700 123.700 125.404 -1.704 RESID 50 (R): C 176.100 176.100 174.999 1.101 RESID 50 (R): CA 55.900 55.900 56.224 -0.324 RESID 50 (R): CB 30.600 30.600 32.297 -1.698 RESID 50 (R): H 8.530 8.530 8.456 0.074 RESID 51 (T): N 115.100 115.100 119.671 -4.571 RESID 51 (T): C 174.400 174.400 173.286 1.114 RESID 51 (T): CA 61.100 61.100 61.858 -0.758 RESID 51 (T): CB 69.200 69.200 70.505 -1.305 RESID 51 (T): H 8.200 8.200 8.378 -0.178 RESID 52 (A): N 126.300 126.300 127.959 -1.659 RESID 52 (A): C 178.100 178.100 177.936 0.164 RESID 52 (A): CA 52.000 52.000 50.932 1.068 RESID 52 (A): CB 18.800 18.800 21.270 -2.470 RESID 52 (A): H 8.400 8.400 8.259 0.141 RESID 53 (S): N 115.000 115.000 114.882 0.118 RESID 53 (S): C 174.800 174.800 175.882 -1.082 RESID 53 (S): CA 58.500 58.500 60.575 -2.075 RESID 53 (S): CB 62.500 62.500 63.203 -0.703 RESID 53 (S): H 8.260 8.260 8.786 -0.526 RESID 54 (S): N 116.700 116.700 117.231 -0.531 RESID 54 (S): C 175.000 175.000 175.197 -0.197 RESID 54 (S): CA 58.300 58.300 59.212 -0.912 RESID 54 (S): CB 62.700 62.700 63.322 -0.622 RESID 54 (S): H 8.020 8.020 7.978 0.042 RESID 55 (G): N 110.700 110.700 107.868 2.832 RESID 55 (G): C 173.700 173.700 173.503 0.197 RESID 55 (G): CA 44.700 44.700 44.794 -0.093 RESID 55 (G): H 8.180 8.180 7.669 0.511 RESID 56 (D): N 120.500 120.500 121.080 -0.580 RESID 56 (D): C 175.500 175.500 175.453 0.047 RESID 56 (D): CA 53.700 53.700 53.973 -0.273 RESID 56 (D): CB 40.500 40.500 41.155 -0.655 RESID 56 (D): H 7.840 7.840 8.128 -0.288 RESID 57 (Y): N 120.800 120.800 122.935 -2.135 RESID 57 (Y): C 175.500 175.500 173.630 1.870 RESID 57 (Y): CA 57.100 57.100 56.854 0.246 RESID 57 (Y): CB 37.900 37.900 40.281 -2.381 RESID 57 (Y): H 8.070 8.070 8.109 -0.039 RESID 58 (N): N 121.200 121.200 120.116 1.084 RESID 58 (N): C 173.900 173.900 174.232 -0.332 RESID 58 (N): CA 52.500 52.500 51.623 0.876 RESID 58 (N): CB 39.100 39.100 41.240 -2.140 RESID 58 (N): H 8.190 8.190 8.497 -0.307 RESID 59 (K): N 120.700 120.700 120.192 0.508 RESID 59 (K): C 171.600 171.600 175.430 -3.830 RESID 59 (K): CA 55.200 55.200 55.814 -0.614 RESID 59 (K): CB 33.800 33.800 34.025 -0.225 RESID 59 (K): H 8.110 8.110 8.568 -0.458 RESID 60 (N): N 122.100 122.100 122.883 -0.783 RESID 60 (N): C 175.200 175.200 174.361 0.839 RESID 60 (N): CA 51.800 51.800 52.115 -0.315 RESID 60 (N): CB 39.800 39.800 41.692 -1.892 RESID 60 (N): H 8.270 8.270 8.873 -0.603 RESID 61 (Q): N 119.800 119.800 121.337 -1.537 RESID 61 (Q): C 173.400 173.400 174.073 -0.673 RESID 61 (Q): CA 54.400 54.400 54.876 -0.476 RESID 61 (Q): CB 34.900 34.900 33.542 1.358 RESID 61 (Q): H 8.470 8.470 8.637 -0.167 RESID 62 (Y): N 122.900 122.900 124.311 -1.411 RESID 62 (Y): C 171.500 171.500 173.395 -1.895 RESID 62 (Y): CA 56.400 56.400 56.427 -0.027 RESID 62 (Y): CB 39.800 39.800 42.692 -2.892 RESID 62 (Y): H 8.550 8.550 8.751 -0.201 RESID 63 (Y): N 123.100 123.100 128.617 -5.517 RESID 63 (Y): C 174.000 174.000 173.221 0.779 RESID 63 (Y): CA 54.300 54.300 55.502 -1.202 RESID 63 (Y): CB 41.400 41.400 42.925 -1.525 RESID 63 (Y): H 8.270 8.270 8.274 -0.004 RESID 64 (G): N 106.200 106.200 112.413 -6.213 RESID 64 (G): C 174.200 174.200 171.581 2.619 RESID 64 (G): CA 44.200 44.200 43.861 0.339 RESID 64 (G): H 8.580 8.580 7.745 0.835 RESID 65 (I): N 127.900 127.900 124.332 3.568 RESID 65 (I): C 174.400 174.400 174.650 -0.250 RESID 65 (I): CA 59.700 59.700 60.067 -0.367 RESID 65 (I): CB 39.300 39.300 40.517 -1.216 RESID 65 (I): H 8.940 8.940 8.318 0.622 RESID 66 (T): N 115.300 115.300 121.622 -6.322 RESID 66 (T): C 172.500 172.500 172.302 0.198 RESID 66 (T): CA 58.400 58.400 59.562 -1.162 RESID 66 (T): CB 72.900 72.900 70.877 2.023 RESID 66 (T): H 8.750 8.750 8.042 0.708 RESID 67 (A): N 119.100 119.100 124.791 -5.691 RESID 67 (A): C 176.500 176.500 175.027 1.473 RESID 67 (A): CA 51.400 51.400 50.521 0.879 RESID 67 (A): CB 22.100 22.100 22.832 -0.732 RESID 67 (A): H 9.240 9.240 8.377 0.863 RESID 68 (G): N 104.300 104.300 106.537 -2.237 RESID 68 (G): CA 45.600 45.600 43.408 2.192 RESID 68 (G): H 8.830 8.830 7.987 0.843 RESID 69 (P): CA 61.000 61.000 62.265 -1.265 RESID 69 (P): CB 32.600 32.600 33.449 -0.849 RESID 70 (A): N 120.000 120.000 120.807 -0.807 RESID 70 (A): C 175.200 175.200 175.493 -0.293 RESID 70 (A): CA 49.300 49.300 51.191 -1.891 RESID 70 (A): CB 20.800 20.800 22.953 -2.153 RESID 70 (A): H 7.760 7.760 8.104 -0.344 RESID 71 (Y): N 125.400 125.400 122.581 2.819 RESID 71 (Y): C 173.900 173.900 174.170 -0.270 RESID 71 (Y): CA 55.700 55.700 57.120 -1.420 RESID 71 (Y): CB 41.500 41.500 41.660 -0.160 RESID 71 (Y): H 9.640 9.640 9.021 0.619 RESID 72 (R): N 131.000 131.000 128.740 2.260 RESID 72 (R): C 173.900 173.900 174.521 -0.621 RESID 72 (R): CA 55.700 55.700 55.791 -0.091 RESID 72 (R): CB 29.300 29.300 31.178 -1.878 RESID 72 (R): H 8.780 8.780 8.765 0.015 RESID 73 (I): N 129.200 129.200 124.562 4.638 RESID 73 (I): C 176.200 176.200 174.596 1.604 RESID 73 (I): CA 62.500 62.500 61.462 1.038 RESID 73 (I): H 8.380 8.380 8.553 -0.173 RESID 74 (N): N 114.600 114.600 120.844 -6.244 RESID 74 (N): C 174.600 174.600 174.949 -0.349 RESID 74 (N): CA 51.600 51.600 53.094 -1.494 RESID 74 (N): CB 36.700 36.700 38.649 -1.949 RESID 74 (N): H 7.870 7.870 8.086 -0.216 RESID 75 (D): N 113.700 113.700 119.897 -6.197 RESID 75 (D): C 175.500 175.500 176.950 -1.450 RESID 75 (D): CA 56.400 56.400 55.048 1.352 RESID 75 (D): CB 39.500 39.500 40.002 -0.502 RESID 75 (D): H 8.270 8.270 8.755 -0.485 RESID 76 (W): N 113.500 113.500 118.878 -5.378 RESID 76 (W): C 176.100 176.100 175.016 1.084 RESID 76 (W): CA 55.500 55.500 59.779 -4.279 RESID 76 (W): H 7.960 7.960 8.471 -0.511 RESID 77 (A): N 124.400 124.400 123.603 0.797 RESID 77 (A): C 175.300 175.300 176.852 -1.552 RESID 77 (A): CA 51.600 51.600 52.668 -1.068 RESID 77 (A): CB 21.200 21.200 19.797 1.403 RESID 77 (A): H 7.670 7.670 8.129 -0.459 RESID 78 (S): N 113.500 113.500 112.989 0.511 RESID 78 (S): C 176.100 176.100 173.874 2.226 RESID 78 (S): CA 57.000 57.000 57.434 -0.434 RESID 78 (S): CB 64.900 64.900 65.802 -0.902 RESID 78 (S): H 8.010 8.010 7.921 0.089 RESID 79 (I): N 120.000 120.000 117.690 2.310 RESID 79 (I): C 172.300 172.300 174.162 -1.862 RESID 79 (I): CA 58.000 58.000 59.276 -1.276 RESID 79 (I): CB 41.900 41.900 41.855 0.045 RESID 79 (I): H 8.950 8.950 8.220 0.730 RESID 80 (Y): N 119.800 119.800 119.985 -0.185 RESID 80 (Y): C 172.900 172.900 173.715 -0.815 RESID 80 (Y): CA 55.500 55.500 56.028 -0.528 RESID 80 (Y): CB 40.900 40.900 41.266 -0.365 RESID 80 (Y): H 8.220 8.220 8.465 -0.245 RESID 81 (G): N 105.500 105.500 106.917 -1.417 RESID 81 (G): C 170.700 170.700 172.349 -1.649 RESID 81 (G): CA 43.800 43.800 44.209 -0.409 RESID 81 (G): H 7.970 7.970 8.273 -0.303 RESID 82 (V): N 110.800 110.800 116.852 -6.052 RESID 82 (V): C 174.200 174.200 173.858 0.342 RESID 82 (V): CA 57.900 57.900 59.643 -1.743 RESID 82 (V): CB 35.100 35.100 35.619 -0.519 RESID 82 (V): H 8.430 8.430 8.834 -0.404 RESID 83 (V): N 112.800 112.800 121.182 -8.382 RESID 83 (V): C 174.500 174.500 174.128 0.372 RESID 83 (V): CA 58.700 58.700 58.831 -0.131 RESID 83 (V): H 8.820 8.820 8.339 0.481 RESID 84 (G): N 108.200 108.200 111.601 -3.401 RESID 84 (G): C 171.200 171.200 171.670 -0.470 RESID 84 (G): CA 46.400 46.400 45.334 1.066 RESID 84 (G): H 8.450 8.450 8.461 -0.011 RESID 85 (V): N 121.700 121.700 118.676 3.024 RESID 85 (V): C 172.400 172.400 174.320 -1.920 RESID 85 (V): CA 59.100 59.100 59.863 -0.763 RESID 85 (V): CB 35.600 35.600 35.578 0.022 RESID 85 (V): H 8.730 8.730 8.187 0.543 RESID 86 (G): N 113.200 113.200 111.596 1.604 RESID 86 (G): C 171.900 171.900 171.782 0.118 RESID 86 (G): CA 43.000 43.000 43.381 -0.381 RESID 86 (G): H 8.850 8.850 8.044 0.806 RESID 87 (Y): N 122.800 122.800 120.146 2.654 RESID 87 (Y): C 173.600 173.600 175.000 -1.400 RESID 87 (Y): CA 55.400 55.400 55.805 -0.405 RESID 87 (Y): CB 42.300 42.300 42.728 -0.428 RESID 87 (Y): H 9.040 9.040 8.359 0.681 RESID 88 (G): N 111.800 111.800 108.670 3.130 RESID 88 (G): C 174.100 174.100 171.897 2.203 RESID 88 (G): CA 44.100 44.100 44.292 -0.192 RESID 88 (G): H 7.890 7.890 9.076 -1.186 RESID 89 (K): N 106.400 106.400 123.787 -17.387 RESID 89 (K): CA 54.300 54.300 55.191 -0.891 RESID 89 (K): H 8.610 8.610 8.391 0.219 RESID 90 (F): CA 54.900 54.900 55.449 -0.549 RESID 91 (Q): N 121.600 121.600 121.423 0.177 RESID 91 (Q): C 175.900 175.900 174.763 1.137 RESID 91 (Q): CA 55.000 55.000 55.135 -0.135 RESID 91 (Q): CB 29.500 29.500 30.343 -0.843 RESID 91 (Q): H 8.270 8.270 8.836 -0.566 RESID 92 (T): N 116.500 116.500 119.110 -2.610 RESID 92 (T): C 174.400 174.400 174.101 0.299 RESID 92 (T): CA 60.600 60.600 60.113 0.487 RESID 92 (T): CB 69.100 69.100 70.308 -1.208 RESID 92 (T): H 8.400 8.400 8.156 0.244 RESID 93 (T): N 115.600 115.600 117.683 -2.083 RESID 93 (T): C 174.400 174.400 173.032 1.368 RESID 93 (T): CA 61.300 61.300 62.146 -0.846 RESID 93 (T): CB 68.700 68.700 69.407 -0.708 RESID 93 (T): H 8.040 8.040 8.279 -0.239 RESID 94 (E): N 122.800 122.800 124.863 -2.063 RESID 94 (E): C 175.500 175.500 174.843 0.657 RESID 94 (E): CA 56.500 56.500 55.581 0.918 RESID 94 (E): CB 29.100 29.100 31.489 -2.389 RESID 94 (E): H 8.290 8.290 8.288 0.002 RESID 95 (Y): N 119.700 119.700 120.200 -0.500 RESID 95 (Y): CA 55.100 55.100 55.304 -0.204 RESID 95 (Y): CB 37.600 37.600 37.639 -0.039 RESID 95 (Y): H 7.850 7.850 7.824 0.026 RESID 96 (P): CA 63.400 63.400 63.635 -0.234 RESID 96 (P): CB 30.900 30.900 32.320 -1.420 RESID 97 (T): N 112.000 112.000 116.129 -4.129 RESID 97 (T): C 174.100 174.100 173.740 0.360 RESID 97 (T): CA 61.600 61.600 60.941 0.659 RESID 97 (T): CB 68.800 68.800 70.719 -1.919 RESID 97 (T): H 7.880 7.880 8.126 -0.246 RESID 98 (Y): N 121.600 121.600 124.062 -2.462 RESID 98 (Y): C 175.000 175.000 175.154 -0.154 RESID 98 (Y): CA 57.200 57.200 57.304 -0.104 RESID 98 (Y): CB 37.800 37.800 39.882 -2.082 RESID 98 (Y): H 7.940 7.940 8.777 -0.837 RESID 99 (K): N 122.800 122.800 127.967 -5.167 RESID 99 (K): C 175.800 175.800 175.568 0.232 RESID 99 (K): CA 55.600 55.600 57.248 -1.648 RESID 99 (K): CB 32.100 32.100 32.521 -0.421 RESID 99 (K): H 7.990 7.990 8.181 -0.191 RESID 101 (D): N 122.400 122.400 121.244 1.156 RESID 101 (D): C 175.900 175.900 175.670 0.230 RESID 101 (D): CA 53.700 53.700 53.692 0.008 RESID 101 (D): CB 40.700 40.700 40.568 0.132 RESID 101 (D): H 8.360 8.360 7.446 0.914 RESID 102 (T): N 115.300 115.300 114.236 1.064 RESID 102 (T): C 173.600 173.600 174.524 -0.924 RESID 102 (T): CA 61.300 61.300 63.911 -2.611 RESID 102 (T): CB 69.200 69.200 69.201 -0.001 RESID 102 (T): H 8.270 8.270 8.172 0.098 RESID 104 (D): N 121.400 121.400 123.497 -2.097 RESID 104 (D): C 172.900 172.900 174.941 -2.041 RESID 104 (D): CA 53.400 53.400 53.668 -0.268 RESID 104 (D): CB 43.000 43.000 42.751 0.249 RESID 104 (D): H 8.140 8.140 8.416 -0.276 RESID 105 (Y): N 116.000 116.000 118.601 -2.601 RESID 105 (Y): C 176.100 176.100 174.257 1.843 RESID 105 (Y): CA 55.800 55.800 55.376 0.424 RESID 105 (Y): CB 41.200 41.200 41.956 -0.756 RESID 105 (Y): H 8.360 8.360 8.196 0.164 RESID 106 (G): N 107.800 107.800 107.401 0.399 RESID 106 (G): C 172.100 172.100 171.573 0.527 RESID 106 (G): CA 44.200 44.200 44.699 -0.499 RESID 106 (G): H 9.030 9.030 8.149 0.881 RESID 107 (F): N 120.500 120.500 118.081 2.419 RESID 107 (F): C 175.300 175.300 174.786 0.514 RESID 107 (F): CA 57.300 57.300 56.324 0.976 RESID 107 (F): CB 40.000 40.000 42.959 -2.959 RESID 107 (F): H 8.720 8.720 8.038 0.682 RESID 108 (S): N 121.500 121.500 116.385 5.115 RESID 108 (S): C 171.500 171.500 173.088 -1.588 RESID 108 (S): CA 55.900 55.900 56.998 -1.098 RESID 108 (S): CB 65.500 65.500 66.694 -1.194 RESID 108 (S): H 7.880 7.880 8.898 -1.018 RESID 109 (Y): N 117.900 117.900 118.020 -0.120 RESID 109 (Y): C 173.100 173.100 173.538 -0.438 RESID 109 (Y): CA 55.100 55.100 56.643 -1.543 RESID 109 (Y): CB 39.500 39.500 41.285 -1.785 RESID 109 (Y): H 8.510 8.510 8.416 0.094 RESID 110 (G): N 105.900 105.900 105.840 0.060 RESID 110 (G): C 171.400 171.400 171.455 -0.055 RESID 110 (G): CA 45.800 45.800 45.829 -0.029 RESID 110 (G): H 8.810 8.810 8.370 0.440 RESID 111 (A): N 118.900 118.900 120.481 -1.581 RESID 111 (A): C 174.400 174.400 174.911 -0.511 RESID 111 (A): CA 50.700 50.700 50.201 0.499 RESID 111 (A): CB 21.800 21.800 22.718 -0.918 RESID 111 (A): H 8.140 8.140 7.790 0.350 RESID 112 (G): N 105.500 105.500 106.130 -0.630 RESID 112 (G): C 169.600 169.600 171.131 -1.531 RESID 112 (G): CA 44.900 44.900 44.091 0.809 RESID 112 (G): H 7.640 7.640 7.716 -0.076 RESID 113 (L): N 115.900 115.900 120.671 -4.771 RESID 113 (L): C 174.800 174.800 174.345 0.455 RESID 113 (L): CA 52.300 52.300 53.584 -1.284 RESID 113 (L): CB 46.200 46.200 46.432 -0.232 RESID 113 (L): H 8.830 8.830 8.597 0.233 RESID 114 (Q): N 115.500 115.500 125.123 -9.623 RESID 114 (Q): C 176.500 176.500 174.356 2.144 RESID 114 (Q): CA 53.400 53.400 54.080 -0.680 RESID 114 (Q): CB 32.900 32.900 32.472 0.428 RESID 114 (Q): H 7.780 7.780 8.401 -0.621 RESID 115 (F): N 126.100 126.100 126.836 -0.736 RESID 115 (F): C 175.300 175.300 173.027 2.273 RESID 115 (F): CA 54.800 54.800 56.269 -1.469 RESID 115 (F): CB 42.800 42.800 42.884 -0.084 RESID 115 (F): H 9.630 9.630 8.856 0.774 RESID 116 (N): N 119.800 119.800 124.046 -4.246 RESID 116 (N): CA 50.900 50.900 49.969 0.931 RESID 116 (N): CB 40.400 40.400 38.640 1.760 RESID 116 (N): H 9.430 9.430 8.343 1.087 RESID 117 (P): CA 63.700 63.700 62.470 1.230 RESID 118 (M): N 110.600 110.600 116.421 -5.821 RESID 118 (M): C 170.200 170.200 176.505 -6.305 RESID 118 (M): CA 53.800 53.800 57.465 -3.665 RESID 118 (M): CB 35.600 35.600 32.431 3.169 RESID 118 (M): H 7.240 7.240 8.273 -1.033 RESID 119 (E): N 120.000 120.000 118.935 1.065 RESID 119 (E): C 176.500 176.500 176.050 0.450 RESID 119 (E): CA 58.900 58.900 56.784 2.116 RESID 119 (E): CB 28.200 28.200 30.028 -1.828 RESID 119 (E): H 8.950 8.950 8.091 0.859 RESID 120 (N): N 112.000 112.000 118.335 -6.335 RESID 120 (N): C 174.500 174.500 174.321 0.179 RESID 120 (N): CA 53.000 53.000 53.908 -0.909 RESID 120 (N): CB 38.300 38.300 38.674 -0.374 RESID 120 (N): H 8.300 8.300 8.603 -0.303 RESID 121 (V): N 118.000 118.000 118.337 -0.337 RESID 121 (V): C 174.400 174.400 174.115 0.285 RESID 121 (V): CA 60.300 60.300 59.850 0.450 RESID 121 (V): CB 34.900 34.900 34.567 0.333 RESID 121 (V): H 7.540 7.540 7.360 0.180 RESID 122 (A): N 126.100 126.100 129.560 -3.460 RESID 122 (A): C 174.900 174.900 175.627 -0.727 RESID 122 (A): CA 49.300 49.300 49.853 -0.553 RESID 122 (A): CB 22.800 22.800 22.438 0.362 RESID 122 (A): H 8.130 8.130 8.213 -0.082 RESID 123 (L): N 119.800 119.800 120.896 -1.096 RESID 123 (L): C 174.300 174.300 175.910 -1.610 RESID 123 (L): CA 53.200 53.200 53.490 -0.290 RESID 123 (L): CB 43.900 43.900 44.420 -0.520 RESID 123 (L): H 8.890 8.890 8.360 0.530 RESID 124 (D): N 126.600 126.600 121.444 5.156 RESID 124 (D): C 171.900 171.900 175.052 -3.152 RESID 124 (D): CA 53.500 53.500 52.713 0.787 RESID 124 (D): CB 47.000 47.000 43.578 3.422 RESID 124 (D): H 8.480 8.480 8.288 0.192 RESID 125 (F): N 123.000 123.000 123.346 -0.346 RESID 125 (F): C 173.800 173.800 174.833 -1.033 RESID 125 (F): CA 55.300 55.300 56.936 -1.636 RESID 125 (F): CB 42.300 42.300 42.218 0.082 RESID 125 (F): H 8.590 8.590 8.475 0.115 RESID 126 (S): N 118.700 118.700 116.561 2.139 RESID 126 (S): C 171.300 171.300 172.499 -1.199 RESID 126 (S): CA 57.800 57.800 57.457 0.343 RESID 126 (S): CB 66.600 66.600 66.882 -0.282 RESID 126 (S): H 9.280 9.280 8.318 0.962 RESID 127 (Y): N 117.900 117.900 121.107 -3.207 RESID 127 (Y): C 174.100 174.100 174.246 -0.146 RESID 127 (Y): CA 54.800 54.800 57.063 -2.263 RESID 127 (Y): CB 42.200 42.200 40.152 2.048 RESID 127 (Y): H 8.390 8.390 8.341 0.050 RESID 128 (E): N 129.900 129.900 123.164 6.736 RESID 128 (E): C 172.200 172.200 174.747 -2.547 RESID 128 (E): CA 53.700 53.700 54.250 -0.550 RESID 128 (E): CB 33.400 33.400 33.472 -0.072 RESID 128 (E): H 8.430 8.430 8.162 0.268 RESID 129 (Q): N 127.300 127.300 124.870 2.430 RESID 129 (Q): C 173.600 173.600 174.252 -0.652 RESID 129 (Q): CA 53.000 53.000 54.284 -1.284 RESID 129 (Q): CB 31.000 31.000 33.201 -2.201 RESID 129 (Q): H 9.160 9.160 8.217 0.943 RESID 130 (S): N 118.300 118.300 116.188 2.112 RESID 130 (S): C 173.700 173.700 172.346 1.354 RESID 130 (S): CA 56.100 56.100 57.176 -1.076 RESID 130 (S): CB 65.800 65.800 65.945 -0.145 RESID 130 (S): H 8.410 8.410 8.681 -0.271 RESID 131 (R): N 126.500 126.500 127.818 -1.318 RESID 131 (R): C 174.600 174.600 174.177 0.423 RESID 131 (R): CA 54.900 54.900 54.907 -0.007 RESID 131 (R): CB 30.600 30.600 33.748 -3.148 RESID 131 (R): H 7.610 7.610 8.508 -0.898 RESID 132 (I): N 129.200 129.200 126.049 3.151 RESID 132 (I): C 175.200 175.200 174.272 0.928 RESID 132 (I): CA 58.600 58.600 60.128 -1.528 RESID 132 (I): CB 38.300 38.300 40.450 -2.150 RESID 132 (I): H 8.680 8.680 8.092 0.588 RESID 133 (R): N 126.800 126.800 129.931 -3.131 RESID 133 (R): CA 57.700 57.700 58.195 -0.495 RESID 133 (R): CB 27.200 27.200 28.946 -1.746 RESID 133 (R): H 9.310 9.310 8.884 0.426 RESID 135 (V): N 124.000 124.000 121.169 2.831 RESID 135 (V): C 174.500 174.500 173.811 0.689 RESID 135 (V): CA 61.400 61.400 60.708 0.692 RESID 135 (V): CB 32.200 32.200 33.949 -1.749 RESID 135 (V): H 8.130 8.130 7.987 0.142 RESID 136 (D): N 127.200 127.200 125.530 1.670 RESID 136 (D): C 175.000 175.000 175.057 -0.057 RESID 136 (D): CA 53.700 53.700 53.355 0.345 RESID 136 (D): CB 40.800 40.800 43.218 -2.418 RESID 136 (D): H 8.070 8.070 8.066 0.004 RESID 137 (V): N 124.400 124.400 126.836 -2.436 RESID 137 (V): C 174.800 174.800 175.237 -0.437 RESID 137 (V): CA 60.200 60.200 60.574 -0.374 RESID 137 (V): CB 32.400 32.400 33.744 -1.344 RESID 137 (V): H 8.680 8.680 8.465 0.215 RESID 138 (G): N 117.600 117.600 114.405 3.195 RESID 138 (G): C 172.700 172.700 172.474 0.226 RESID 138 (G): CA 44.300 44.300 43.915 0.385 RESID 138 (G): H 8.270 8.270 8.741 -0.471 RESID 139 (T): N 123.800 123.800 121.171 2.629 RESID 139 (T): C 172.000 172.000 173.223 -1.223 RESID 139 (T): CA 60.600 60.600 61.863 -1.263 RESID 139 (T): CB 69.600 69.600 72.280 -2.680 RESID 139 (T): H 8.680 8.680 8.445 0.235 RESID 140 (W): N 126.300 126.300 127.089 -0.789 RESID 140 (W): C 175.300 175.300 174.980 0.320 RESID 140 (W): CA 55.700 55.700 56.605 -0.905 RESID 140 (W): CB 32.200 32.200 30.942 1.258 RESID 140 (W): H 8.370 8.370 8.575 -0.205 RESID 141 (I): N 122.700 122.700 124.250 -1.550 RESID 141 (I): C 174.700 174.700 173.416 1.284 RESID 141 (I): CA 60.000 60.000 59.167 0.833 RESID 141 (I): CB 40.300 40.300 41.727 -1.427 RESID 141 (I): H 8.870 8.870 7.865 1.005 RESID 142 (A): N 127.300 127.300 129.292 -1.992 RESID 142 (A): C 175.600 175.600 175.366 0.234 RESID 142 (A): CA 50.300 50.300 50.356 -0.056 RESID 142 (A): CB 21.700 21.700 22.974 -1.274 RESID 142 (A): H 8.160 8.160 8.200 -0.040 RESID 143 (G): N 108.500 108.500 106.992 1.508 RESID 143 (G): C 172.000 172.000 171.582 0.418 RESID 143 (G): CA 44.900 44.900 45.154 -0.254 RESID 143 (G): H 9.470 9.470 7.878 1.592 RESID 144 (V): N 113.500 113.500 114.387 -0.887 RESID 144 (V): C 173.700 173.700 174.295 -0.595 RESID 144 (V): CA 57.900 57.900 58.909 -1.009 RESID 144 (V): CB 35.300 35.300 35.274 0.026 RESID 144 (V): H 8.630 8.630 8.310 0.320 RESID 145 (G): N 107.400 107.400 108.868 -1.468 RESID 145 (G): C 171.300 171.300 171.799 -0.499 RESID 145 (G): CA 46.000 46.000 44.034 1.966 RESID 145 (G): H 8.400 8.400 7.979 0.421 RESID 146 (Y): N 119.200 119.200 118.139 1.061 RESID 146 (Y): C 172.400 172.400 175.339 -2.939 RESID 146 (Y): CA 55.000 55.000 57.026 -2.026 RESID 146 (Y): CB 42.900 42.900 42.386 0.513 RESID 146 (Y): H 8.040 8.040 8.668 -0.628 RESID 147 (R): N 125.800 125.800 121.723 4.077 RESID 147 (R): C 174.200 174.200 175.454 -1.254 RESID 147 (R): CA 53.100 53.100 54.919 -1.819 RESID 147 (R): CB 32.400 32.400 31.185 1.215 RESID 147 (R): H 7.720 7.720 9.144 -1.424 N HA C CA CB H RESID 3 (S): 0.109 ----- 2.232 -0.970 -1.127 0.109 RESID 4 (T): -2.625 ----- 2.003 -0.781 -1.095 0.277 RESID 5 (V): 2.218 ----- 0.967 -0.836 -1.774 0.274 RESID 6 (T): -8.304 ----- 0.286 -1.340 -0.305 0.655 RESID 7 (G): -4.377 ----- 0.525 0.119 ----- 0.325 RESID 8 (G): -1.328 ----- 1.046 0.899 ----- 0.971 RESID 9 (Y): 2.521 ----- -1.618 0.568 -1.665 0.005 RESID 10 (A): 4.012 ----- -1.208 -2.053 -0.667 -1.684 RESID 11 (Q): -1.927 ----- -0.082 -0.278 -0.402 0.030 RESID 12 (S): 6.677 ----- -0.879 0.503 -2.668 0.292 RESID 13 (D): 3.749 ----- 0.216 -0.283 -2.829 0.480 RESID 14 (A): 3.823 ----- -0.798 -0.576 -0.545 0.357 RESID 15 (Q): -4.499 ----- -0.185 -0.192 -1.461 -0.225 RESID 16 (G): -1.611 ----- 0.155 -0.284 ----- -0.164 RESID 17 (Q): -0.365 ----- 1.055 0.868 -2.710 0.428 RESID 18 (M): -2.605 ----- 0.443 0.789 0.071 -0.167 RESID 19 (N): -1.422 ----- 1.530 -0.824 -0.796 -0.251 RESID 20 (K): 0.468 ----- 1.401 0.210 -4.194 -0.070 RESID 21 (M): 0.717 ----- 0.370 0.070 -3.377 0.065 RESID 22 (G): 3.513 ----- 2.847 -0.743 ----- 0.059 RESID 23 (G): 1.147 ----- 0.784 1.662 ----- -0.007 RESID 24 (F): 5.321 ----- -4.850 -1.416 -0.402 0.731 RESID 25 (N): 0.184 ----- -2.003 -1.795 0.220 -0.341 RESID 26 (L): 3.639 ----- -0.598 -1.010 1.236 1.109 RESID 27 (K): -3.955 ----- -1.044 0.698 -0.359 0.207 RESID 28 (Y): 0.575 ----- -1.215 0.159 -0.374 0.201 RESID 29 (R): 6.683 ----- -1.660 -1.540 -1.028 0.669 RESID 30 (Y): 2.756 ----- -0.075 -0.634 0.106 0.633 RESID 31 (E): 8.136 ----- -0.833 -0.255 -2.695 -0.024 RESID 32 (E): -0.972 ----- 0.993 -1.347 -1.123 0.306 RESID 33 (D): -4.485 ----- 0.138 -0.772 -1.077 -0.113 RESID 34 (N): -1.586 ----- -0.587 -0.472 -2.214 0.215 RESID 35 (S): -2.816 ----- ----- -2.906 0.038 -0.627 RESID 36 (P): ----- ----- ----- 0.063 -0.893 ----- RESID 37 (L): -0.997 ----- -0.200 -0.406 -1.751 -0.363 RESID 38 (G): 3.002 ----- 0.468 -0.289 ----- 0.739 RESID 39 (V): -9.532 ----- -1.975 -1.682 0.389 0.217 RESID 40 (I): -4.036 ----- -2.705 -0.823 2.629 0.940 RESID 41 (G): -1.479 ----- -0.107 -0.487 ----- 1.335 RESID 42 (S): -2.766 ----- -0.557 -0.200 -3.239 1.106 RESID 43 (F): 3.935 ----- -2.717 -0.358 0.672 0.869 RESID 44 (T): 7.113 ----- -2.176 -1.182 -1.288 0.519 RESID 45 (Y): -1.090 ----- -1.471 -1.296 -0.334 -0.816 RESID 46 (T): -2.761 ----- -2.138 -2.287 -0.293 -0.576 RESID 47 (E): -10.883 ----- ----- -0.765 -2.593 -0.814 RESID 48 (K): ----- ----- ----- -0.131 ----- ----- RESID 49 (S): 3.712 ----- 0.080 0.349 -1.228 0.425 RESID 50 (R): -1.704 ----- 1.101 -0.324 -1.698 0.074 RESID 51 (T): -4.571 ----- 1.114 -0.758 -1.305 -0.178 RESID 52 (A): -1.659 ----- 0.164 1.068 -2.470 0.141 RESID 53 (S): 0.118 ----- -1.082 -2.075 -0.703 -0.526 RESID 54 (S): -0.531 ----- -0.197 -0.912 -0.622 0.042 RESID 55 (G): 2.832 ----- 0.197 -0.093 ----- 0.511 RESID 56 (D): -0.580 ----- 0.047 -0.273 -0.655 -0.288 RESID 57 (Y): -2.135 ----- 1.870 0.246 -2.381 -0.039 RESID 58 (N): 1.084 ----- -0.332 0.876 -2.140 -0.307 RESID 59 (K): 0.508 ----- -3.830 -0.614 -0.225 -0.458 RESID 60 (N): -0.783 ----- 0.839 -0.315 -1.892 -0.603 RESID 61 (Q): -1.537 ----- -0.673 -0.476 1.358 -0.167 RESID 62 (Y): -1.411 ----- -1.895 -0.027 -2.892 -0.201 RESID 63 (Y): -5.517 ----- 0.779 -1.202 -1.525 -0.004 RESID 64 (G): -6.213 ----- 2.619 0.339 ----- 0.835 RESID 65 (I): 3.568 ----- -0.250 -0.367 -1.216 0.622 RESID 66 (T): -6.322 ----- 0.198 -1.162 2.023 0.708 RESID 67 (A): -5.691 ----- 1.473 0.879 -0.732 0.863 RESID 68 (G): -2.237 ----- ----- 2.192 ----- 0.843 RESID 69 (P): ----- ----- ----- -1.265 -0.849 ----- RESID 70 (A): -0.807 ----- -0.293 -1.891 -2.153 -0.344 RESID 71 (Y): 2.819 ----- -0.270 -1.420 -0.160 0.619 RESID 72 (R): 2.260 ----- -0.621 -0.091 -1.878 0.015 RESID 73 (I): 4.638 ----- 1.604 1.038 ----- -0.173 RESID 74 (N): -6.244 ----- -0.349 -1.494 -1.949 -0.216 RESID 75 (D): -6.197 ----- -1.450 1.352 -0.502 -0.485 RESID 76 (W): -5.378 ----- 1.084 -4.279 ----- -0.511 RESID 77 (A): 0.797 ----- -1.552 -1.068 1.403 -0.459 RESID 78 (S): 0.511 ----- 2.226 -0.434 -0.902 0.089 RESID 79 (I): 2.310 ----- -1.862 -1.276 0.045 0.730 RESID 80 (Y): -0.185 ----- -0.815 -0.528 -0.365 -0.245 RESID 81 (G): -1.417 ----- -1.649 -0.409 ----- -0.303 RESID 82 (V): -6.052 ----- 0.342 -1.743 -0.519 -0.404 RESID 83 (V): -8.382 ----- 0.372 -0.131 ----- 0.481 RESID 84 (G): -3.401 ----- -0.470 1.066 ----- -0.011 RESID 85 (V): 3.024 ----- -1.920 -0.763 0.022 0.543 RESID 86 (G): 1.604 ----- 0.118 -0.381 ----- 0.806 RESID 87 (Y): 2.654 ----- -1.400 -0.405 -0.428 0.681 RESID 88 (G): 3.130 ----- 2.203 -0.192 ----- -1.186 RESID 89 (K): -17.387 ----- ----- -0.891 ----- 0.219 RESID 90 (F): ----- ----- ----- -0.549 ----- ----- RESID 91 (Q): 0.177 ----- 1.137 -0.135 -0.843 -0.566 RESID 92 (T): -2.610 ----- 0.299 0.487 -1.208 0.244 RESID 93 (T): -2.083 ----- 1.368 -0.846 -0.708 -0.239 RESID 94 (E): -2.063 ----- 0.657 0.918 -2.389 0.002 RESID 95 (Y): -0.500 ----- ----- -0.204 -0.039 0.026 RESID 96 (P): ----- ----- ----- -0.234 -1.420 ----- RESID 97 (T): -4.129 ----- 0.360 0.659 -1.919 -0.246 RESID 98 (Y): -2.462 ----- -0.154 -0.104 -2.082 -0.837 RESID 99 (K): -5.167 ----- 0.232 -1.648 -0.421 -0.191 RESID 101 (D): 1.156 ----- 0.230 0.008 0.132 0.914 RESID 102 (T): 1.064 ----- -0.924 -2.611 -0.001 0.098 RESID 104 (D): -2.097 ----- -2.041 -0.268 0.249 -0.276 RESID 105 (Y): -2.601 ----- 1.843 0.424 -0.756 0.164 RESID 106 (G): 0.399 ----- 0.527 -0.499 ----- 0.881 RESID 107 (F): 2.419 ----- 0.514 0.976 -2.959 0.682 RESID 108 (S): 5.115 ----- -1.588 -1.098 -1.194 -1.018 RESID 109 (Y): -0.120 ----- -0.438 -1.543 -1.785 0.094 RESID 110 (G): 0.060 ----- -0.055 -0.029 ----- 0.440 RESID 111 (A): -1.581 ----- -0.511 0.499 -0.918 0.350 RESID 112 (G): -0.630 ----- -1.531 0.809 ----- -0.076 RESID 113 (L): -4.771 ----- 0.455 -1.284 -0.232 0.233 RESID 114 (Q): -9.623 ----- 2.144 -0.680 0.428 -0.621 RESID 115 (F): -0.736 ----- 2.273 -1.469 -0.084 0.774 RESID 116 (N): -4.246 ----- ----- 0.931 1.760 1.087 RESID 117 (P): ----- ----- ----- 1.230 ----- ----- RESID 118 (M): -5.821 ----- -6.305 -3.665 3.169 -1.033 RESID 119 (E): 1.065 ----- 0.450 2.116 -1.828 0.859 RESID 120 (N): -6.335 ----- 0.179 -0.909 -0.374 -0.303 RESID 121 (V): -0.337 ----- 0.285 0.450 0.333 0.180 RESID 122 (A): -3.460 ----- -0.727 -0.553 0.362 -0.082 RESID 123 (L): -1.096 ----- -1.610 -0.290 -0.520 0.530 RESID 124 (D): 5.156 ----- -3.152 0.787 3.422 0.192 RESID 125 (F): -0.346 ----- -1.033 -1.636 0.082 0.115 RESID 126 (S): 2.139 ----- -1.199 0.343 -0.282 0.962 RESID 127 (Y): -3.207 ----- -0.146 -2.263 2.048 0.050 RESID 128 (E): 6.736 ----- -2.547 -0.550 -0.072 0.268 RESID 129 (Q): 2.430 ----- -0.652 -1.284 -2.201 0.943 RESID 130 (S): 2.112 ----- 1.354 -1.076 -0.145 -0.271 RESID 131 (R): -1.318 ----- 0.423 -0.007 -3.148 -0.898 RESID 132 (I): 3.151 ----- 0.928 -1.528 -2.150 0.588 RESID 133 (R): -3.131 ----- ----- -0.495 -1.746 0.426 RESID 135 (V): 2.831 ----- 0.689 0.692 -1.749 0.142 RESID 136 (D): 1.670 ----- -0.057 0.345 -2.418 0.004 RESID 137 (V): -2.436 ----- -0.437 -0.374 -1.344 0.215 RESID 138 (G): 3.195 ----- 0.226 0.385 ----- -0.471 RESID 139 (T): 2.629 ----- -1.223 -1.263 -2.680 0.235 RESID 140 (W): -0.789 ----- 0.320 -0.905 1.258 -0.205 RESID 141 (I): -1.550 ----- 1.284 0.833 -1.427 1.005 RESID 142 (A): -1.992 ----- 0.234 -0.056 -1.274 -0.040 RESID 143 (G): 1.508 ----- 0.418 -0.254 ----- 1.592 RESID 144 (V): -0.887 ----- -0.595 -1.009 0.026 0.320 RESID 145 (G): -1.468 ----- -0.499 1.966 ----- 0.421 RESID 146 (Y): 1.061 ----- -2.939 -2.026 0.513 -0.628 RESID 147 (R): 4.077 ----- -1.254 -1.819 1.215 -1.424 DATA CS_STAT_INFO N RMS: 3.953 ppm Count: 137 Average Difference: 0.742 +/- 3.897 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.453 ppm Count: 130 Average Difference: 0.224 +/- 1.441 ppm DATA CS_STAT_INFO CA RMS: 1.133 ppm Count: 143 Average Difference: 0.449 +/- 1.044 ppm DATA CS_STAT_INFO CB RMS: 1.577 ppm Count: 116 Average Difference: 0.805 +/- 1.361 ppm DATA CS_STAT_INFO HN RMS: 0.573 ppm Count: 137 Average Difference: -0.114 +/- 0.564 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (T): N 112.900 112.900 117.071 -4.171 RESID 2 (T): C 173.400 173.400 173.813 -0.413 RESID 2 (T): CA 60.600 60.600 61.838 -1.238 RESID 2 (T): CB 71.600 71.600 71.062 0.538 RESID 2 (T): H 8.280 8.280 8.368 -0.088 RESID 3 (S): N 120.900 120.900 120.554 0.346 RESID 3 (S): C 175.500 175.500 172.807 2.693 RESID 3 (S): CA 56.500 56.500 57.169 -0.669 RESID 3 (S): CB 65.000 65.000 65.889 -0.889 RESID 3 (S): H 8.860 8.860 8.188 0.672 RESID 4 (T): N 116.800 116.800 120.015 -3.215 RESID 4 (T): C 174.500 174.500 173.447 1.053 RESID 4 (T): CA 60.900 60.900 61.794 -0.894 RESID 4 (T): CB 70.200 70.200 71.077 -0.877 RESID 4 (T): H 8.550 8.550 8.166 0.384 RESID 5 (V): N 128.800 128.800 127.627 1.173 RESID 5 (V): C 174.500 174.500 174.991 -0.491 RESID 5 (V): CA 59.300 59.300 61.173 -1.873 RESID 5 (V): CB 33.500 33.500 34.541 -1.042 RESID 5 (V): H 8.590 8.590 8.670 -0.080 RESID 6 (T): N 115.300 115.300 116.956 -1.656 RESID 6 (T): C 172.800 172.800 173.435 -0.635 RESID 6 (T): CA 58.300 58.300 59.457 -1.157 RESID 6 (T): CB 70.500 70.500 72.243 -1.742 RESID 6 (T): H 8.700 8.700 8.455 0.245 RESID 7 (G): N 105.800 105.800 106.935 -1.135 RESID 7 (G): C 172.300 172.300 172.036 0.264 RESID 7 (G): CA 44.100 44.100 44.576 -0.476 RESID 7 (G): H 8.610 8.610 8.442 0.168 RESID 8 (G): N 106.400 106.400 108.002 -1.602 RESID 8 (G): C 172.900 172.900 171.583 1.317 RESID 8 (G): CA 45.500 45.500 44.939 0.561 RESID 8 (G): H 9.000 9.000 8.364 0.636 RESID 9 (Y): N 121.000 121.000 121.098 -0.098 RESID 9 (Y): C 172.500 172.500 173.176 -0.676 RESID 9 (Y): CA 56.800 56.800 56.028 0.772 RESID 9 (Y): CB 40.500 40.500 42.525 -2.025 RESID 9 (Y): H 8.190 8.190 8.417 -0.227 RESID 10 (A): N 126.600 126.600 126.779 -0.179 RESID 10 (A): C 174.200 174.200 174.562 -0.362 RESID 10 (A): CA 48.200 48.200 49.888 -1.688 RESID 10 (A): CB 22.200 22.200 23.007 -0.807 RESID 10 (A): H 6.970 6.970 7.855 -0.885 RESID 11 (Q): N 119.300 119.300 119.700 -0.400 RESID 11 (Q): C 175.300 175.300 174.781 0.519 RESID 11 (Q): CA 53.700 53.700 53.298 0.402 RESID 11 (Q): CB 32.500 32.500 32.609 -0.109 RESID 11 (Q): H 8.290 8.290 8.215 0.075 RESID 12 (S): N 124.100 124.100 117.291 6.809 RESID 12 (S): C 172.500 172.500 173.381 -0.881 RESID 12 (S): CA 56.900 56.900 56.281 0.619 RESID 12 (S): CB 63.600 63.600 66.541 -2.941 RESID 12 (S): H 9.220 9.220 8.660 0.560 RESID 13 (D): N 123.900 123.900 122.349 1.551 RESID 13 (D): C 174.600 174.600 174.233 0.367 RESID 13 (D): CA 52.500 52.500 53.065 -0.565 RESID 13 (D): CB 41.900 41.900 45.006 -3.106 RESID 13 (D): H 9.080 9.080 8.357 0.723 RESID 14 (A): N 127.700 127.700 127.092 0.608 RESID 14 (A): C 176.000 176.000 176.931 -0.931 RESID 14 (A): CA 49.800 49.800 50.183 -0.383 RESID 14 (A): CB 19.400 19.400 19.834 -0.434 RESID 14 (A): H 8.550 8.550 8.189 0.361 RESID 15 (Q): N 122.400 122.400 126.383 -3.983 RESID 15 (Q): C 176.500 176.500 176.659 -0.159 RESID 15 (Q): CA 56.800 56.800 56.761 0.039 RESID 15 (Q): CB 27.900 27.900 29.065 -1.165 RESID 15 (Q): H 8.310 8.310 8.553 -0.243 RESID 16 (G): N 112.200 112.200 112.178 0.022 RESID 16 (G): C 174.400 174.400 174.168 0.232 RESID 16 (G): CA 44.900 44.900 45.278 -0.378 RESID 16 (G): H 8.590 8.590 8.764 -0.174 RESID 17 (Q): N 119.300 119.300 119.614 -0.314 RESID 17 (Q): C 176.100 176.100 174.952 1.148 RESID 17 (Q): CA 54.600 54.600 53.752 0.848 RESID 17 (Q): CB 28.400 28.400 31.102 -2.702 RESID 17 (Q): H 8.080 8.080 7.553 0.527 RESID 18 (M): N 119.800 119.800 122.902 -3.102 RESID 18 (M): C 175.400 175.400 175.192 0.208 RESID 18 (M): CA 55.700 55.700 54.855 0.845 RESID 18 (M): CB 31.800 31.800 31.880 -0.080 RESID 18 (M): H 8.370 8.370 8.579 -0.209 RESID 19 (N): N 117.900 117.900 120.206 -2.306 RESID 19 (N): C 174.400 174.400 172.654 1.746 RESID 19 (N): CA 52.300 52.300 52.858 -0.559 RESID 19 (N): CB 39.400 39.400 40.514 -1.114 RESID 19 (N): H 7.990 7.990 8.212 -0.222 RESID 20 (K): N 120.800 120.800 121.390 -0.590 RESID 20 (K): C 176.300 176.300 174.516 1.784 RESID 20 (K): CA 55.700 55.700 55.530 0.170 RESID 20 (K): CB 31.900 31.900 35.364 -3.464 RESID 20 (K): H 8.340 8.340 8.408 -0.068 RESID 21 (M): N 120.000 120.000 122.944 -2.944 RESID 21 (M): C 175.000 175.000 174.652 0.348 RESID 21 (M): CA 54.500 54.500 54.174 0.326 RESID 21 (M): CB 34.600 34.600 37.634 -3.034 RESID 21 (M): H 8.480 8.480 8.211 0.269 RESID 22 (G): N 110.900 110.900 108.105 2.795 RESID 22 (G): C 175.000 175.000 172.166 2.834 RESID 22 (G): CA 43.600 43.600 44.193 -0.593 RESID 22 (G): H 8.370 8.370 8.325 0.045 RESID 23 (G): N 110.600 110.600 110.206 0.394 RESID 23 (G): C 172.400 172.400 171.415 0.985 RESID 23 (G): CA 45.900 45.900 44.021 1.879 RESID 23 (G): H 8.200 8.200 7.791 0.409 RESID 24 (F): N 121.900 121.900 116.682 5.218 RESID 24 (F): C 169.600 169.600 174.342 -4.742 RESID 24 (F): CA 54.600 54.600 56.061 -1.461 RESID 24 (F): CB 43.000 43.000 43.469 -0.469 RESID 24 (F): H 9.310 9.310 8.404 0.906 RESID 25 (N): N 117.900 117.900 118.483 -0.583 RESID 25 (N): C 172.100 172.100 173.822 -1.722 RESID 25 (N): CA 50.600 50.600 51.986 -1.386 RESID 25 (N): CB 42.100 42.100 41.511 0.589 RESID 25 (N): H 8.390 8.390 8.837 -0.447 RESID 26 (L): N 125.500 125.500 121.459 4.041 RESID 26 (L): C 175.400 175.400 175.608 -0.208 RESID 26 (L): CA 53.100 53.100 54.161 -1.062 RESID 26 (L): CB 46.200 46.200 45.259 0.941 RESID 26 (L): H 9.260 9.260 8.390 0.870 RESID 27 (K): N 117.600 117.600 120.825 -3.225 RESID 27 (K): C 174.700 174.700 174.602 0.098 RESID 27 (K): CA 55.000 55.000 54.707 0.293 RESID 27 (K): CB 36.300 36.300 36.677 -0.377 RESID 27 (K): H 8.770 8.770 8.321 0.449 RESID 28 (Y): N 120.700 120.700 117.567 3.133 RESID 28 (Y): C 172.300 172.300 173.595 -1.295 RESID 28 (Y): CA 55.700 55.700 55.647 0.053 RESID 28 (Y): CB 41.600 41.600 42.278 -0.678 RESID 28 (Y): H 8.330 8.330 8.105 0.225 RESID 29 (R): N 129.600 129.600 124.027 5.573 RESID 29 (R): C 172.500 172.500 174.094 -1.594 RESID 29 (R): CA 52.700 52.700 54.117 -1.417 RESID 29 (R): CB 33.900 33.900 34.922 -1.022 RESID 29 (R): H 8.700 8.700 8.295 0.405 RESID 30 (Y): N 126.300 126.300 126.864 -0.564 RESID 30 (Y): C 174.800 174.800 173.725 1.075 RESID 30 (Y): CA 56.500 56.500 56.740 -0.241 RESID 30 (Y): CB 42.000 42.000 42.543 -0.543 RESID 30 (Y): H 8.820 8.820 8.298 0.522 RESID 31 (E): N 128.000 128.000 124.441 3.559 RESID 31 (E): C 174.200 174.200 174.336 -0.136 RESID 31 (E): CA 54.500 54.500 54.203 0.297 RESID 31 (E): CB 31.900 31.900 34.341 -2.441 RESID 31 (E): H 8.190 8.190 7.679 0.511 RESID 32 (E): N 121.200 121.200 121.597 -0.397 RESID 32 (E): C 176.600 176.600 176.029 0.571 RESID 32 (E): CA 54.100 54.100 55.647 -1.547 RESID 32 (E): CB 29.900 29.900 30.629 -0.729 RESID 32 (E): H 8.990 8.990 8.545 0.445 RESID 33 (D): N 120.900 120.900 125.416 -4.516 RESID 33 (D): C 176.700 176.700 176.224 0.476 RESID 33 (D): CA 55.400 55.400 56.640 -1.240 RESID 33 (D): CB 39.800 39.800 40.538 -0.738 RESID 33 (D): H 8.510 8.510 8.699 -0.189 RESID 34 (N): N 114.600 114.600 116.169 -1.569 RESID 34 (N): C 174.100 174.100 174.871 -0.771 RESID 34 (N): CA 53.100 53.100 53.143 -0.043 RESID 34 (N): CB 37.400 37.400 39.185 -1.785 RESID 34 (N): H 8.370 8.370 8.621 -0.251 RESID 35 (S): N 112.400 112.400 114.552 -2.152 RESID 35 (S): CA 54.000 54.000 56.229 -2.229 RESID 35 (S): CB 64.400 64.400 63.752 0.649 RESID 35 (S): H 7.140 7.140 7.920 -0.780 RESID 36 (P): CA 62.900 62.900 62.822 0.078 RESID 36 (P): CB 31.200 31.200 32.167 -0.967 RESID 37 (L): N 122.800 122.800 122.661 0.139 RESID 37 (L): C 176.200 176.200 176.752 -0.552 RESID 37 (L): CA 53.500 53.500 53.775 -0.275 RESID 37 (L): CB 43.100 43.100 45.185 -2.085 RESID 37 (L): H 7.840 7.840 8.005 -0.165 RESID 38 (G): N 116.500 116.500 110.786 5.714 RESID 38 (G): C 172.700 172.700 173.123 -0.423 RESID 38 (G): CA 44.300 44.300 44.464 -0.164 RESID 38 (G): H 8.970 8.970 8.367 0.603 RESID 39 (V): N 116.200 116.200 121.376 -5.176 RESID 39 (V): C 171.700 171.700 173.751 -2.051 RESID 39 (V): CA 58.700 58.700 59.208 -0.508 RESID 39 (V): CB 35.400 35.400 33.894 1.506 RESID 39 (V): H 7.880 7.880 7.676 0.204 RESID 40 (I): N 124.500 124.500 125.575 -1.075 RESID 40 (I): C 171.600 171.600 173.661 -2.061 RESID 40 (I): CA 58.200 58.200 58.853 -0.653 RESID 40 (I): CB 43.700 43.700 42.048 1.652 RESID 40 (I): H 9.050 9.050 8.143 0.907 RESID 41 (G): N 111.400 111.400 113.679 -2.279 RESID 41 (G): C 171.900 171.900 172.098 -0.198 RESID 41 (G): CA 42.800 42.800 43.602 -0.802 RESID 41 (G): H 8.850 8.850 7.760 1.090 RESID 42 (S): N 116.500 116.500 120.312 -3.812 RESID 42 (S): C 171.900 171.900 172.733 -0.833 RESID 42 (S): CA 55.900 55.900 56.881 -0.981 RESID 42 (S): CB 62.300 62.300 66.365 -4.065 RESID 42 (S): H 9.080 9.080 7.999 1.081 RESID 43 (F): N 128.900 128.900 123.330 5.570 RESID 43 (F): C 172.600 172.600 175.512 -2.912 RESID 43 (F): CA 55.800 55.800 56.428 -0.628 RESID 43 (F): CB 42.700 42.700 42.102 0.598 RESID 43 (F): H 9.170 9.170 8.724 0.446 RESID 44 (T): N 126.300 126.300 119.410 6.890 RESID 44 (T): C 171.100 171.100 172.580 -1.480 RESID 44 (T): CA 60.000 60.000 60.964 -0.964 RESID 44 (T): CB 69.700 69.700 71.524 -1.824 RESID 44 (T): H 8.710 8.710 8.417 0.293 RESID 45 (Y): N 125.400 125.400 127.742 -2.342 RESID 45 (Y): C 173.800 173.800 173.765 0.035 RESID 45 (Y): CA 55.400 55.400 56.279 -0.879 RESID 45 (Y): CB 40.700 40.700 42.578 -1.878 RESID 45 (Y): H 8.080 8.080 8.813 -0.733 RESID 46 (T): N 117.200 117.200 118.360 -1.160 RESID 46 (T): C 171.600 171.600 173.466 -1.866 RESID 46 (T): CA 58.500 58.500 59.698 -1.198 RESID 46 (T): CB 71.100 71.100 71.554 -0.454 RESID 46 (T): H 8.500 8.500 8.410 0.090 RESID 47 (E): N 111.600 111.600 121.624 -10.024 RESID 47 (E): CA 54.100 54.100 54.691 -0.591 RESID 47 (E): CB 32.100 32.100 34.618 -2.518 RESID 47 (E): H 8.130 8.130 8.730 -0.600 RESID 48 (K): CA 55.900 55.900 55.888 0.012 RESID 49 (S): N 123.300 123.300 120.324 2.976 RESID 49 (S): C 174.100 174.100 174.626 -0.526 RESID 49 (S): CA 58.000 58.000 57.183 0.817 RESID 49 (S): CB 63.700 63.700 64.169 -0.469 RESID 49 (S): H 8.880 8.880 8.644 0.236 RESID 50 (R): N 123.700 123.700 125.371 -1.671 RESID 50 (R): C 176.100 176.100 175.155 0.945 RESID 50 (R): CA 55.900 55.900 56.908 -1.008 RESID 50 (R): CB 30.600 30.600 30.704 -0.104 RESID 50 (R): H 8.530 8.530 8.593 -0.063 RESID 51 (T): N 115.100 115.100 117.928 -2.828 RESID 51 (T): C 174.400 174.400 173.790 0.610 RESID 51 (T): CA 61.100 61.100 61.614 -0.514 RESID 51 (T): CB 69.200 69.200 71.714 -2.514 RESID 51 (T): H 8.200 8.200 8.291 -0.091 RESID 52 (A): N 126.300 126.300 126.628 -0.328 RESID 52 (A): C 178.100 178.100 176.725 1.375 RESID 52 (A): CA 52.000 52.000 52.429 -0.429 RESID 52 (A): CB 18.800 18.800 19.175 -0.375 RESID 52 (A): H 8.400 8.400 8.405 -0.005 RESID 53 (S): N 115.000 115.000 118.174 -3.174 RESID 53 (S): C 174.800 174.800 174.499 0.301 RESID 53 (S): CA 58.500 58.500 57.478 1.022 RESID 53 (S): CB 62.500 62.500 64.605 -2.105 RESID 53 (S): H 8.260 8.260 8.199 0.061 RESID 54 (S): N 116.700 116.700 116.036 0.664 RESID 54 (S): C 175.000 175.000 175.654 -0.654 RESID 54 (S): CA 58.300 58.300 58.682 -0.382 RESID 54 (S): CB 62.700 62.700 63.281 -0.581 RESID 54 (S): H 8.020 8.020 8.846 -0.826 RESID 55 (G): N 110.700 110.700 111.255 -0.555 RESID 55 (G): C 173.700 173.700 173.620 0.080 RESID 55 (G): CA 44.700 44.700 44.809 -0.109 RESID 55 (G): H 8.180 8.180 7.946 0.234 RESID 56 (D): N 120.500 120.500 121.325 -0.825 RESID 56 (D): C 175.500 175.500 175.085 0.415 RESID 56 (D): CA 53.700 53.700 53.800 -0.100 RESID 56 (D): CB 40.500 40.500 40.694 -0.194 RESID 56 (D): H 7.840 7.840 8.146 -0.306 RESID 57 (Y): N 120.800 120.800 124.174 -3.374 RESID 57 (Y): C 175.500 175.500 173.839 1.661 RESID 57 (Y): CA 57.100 57.100 58.200 -1.100 RESID 57 (Y): CB 37.900 37.900 41.279 -3.379 RESID 57 (Y): H 8.070 8.070 8.345 -0.275 RESID 58 (N): N 121.200 121.200 124.915 -3.715 RESID 58 (N): C 173.900 173.900 173.534 0.366 RESID 58 (N): CA 52.500 52.500 52.246 0.254 RESID 58 (N): CB 39.100 39.100 40.515 -1.415 RESID 58 (N): H 8.190 8.190 8.063 0.127 RESID 59 (K): N 120.700 120.700 122.916 -2.216 RESID 59 (K): C 171.600 171.600 174.933 -3.333 RESID 59 (K): CA 55.200 55.200 56.271 -1.071 RESID 59 (K): CB 33.800 33.800 33.436 0.364 RESID 59 (K): H 8.110 8.110 8.565 -0.455 RESID 60 (N): N 122.100 122.100 124.437 -2.337 RESID 60 (N): C 175.200 175.200 173.468 1.732 RESID 60 (N): CA 51.800 51.800 51.973 -0.173 RESID 60 (N): CB 39.800 39.800 41.474 -1.674 RESID 60 (N): H 8.270 8.270 8.613 -0.343 RESID 61 (Q): N 119.800 119.800 122.770 -2.970 RESID 61 (Q): C 173.400 173.400 174.194 -0.794 RESID 61 (Q): CA 54.400 54.400 54.310 0.090 RESID 61 (Q): CB 34.900 34.900 32.933 1.967 RESID 61 (Q): H 8.470 8.470 7.758 0.712 RESID 62 (Y): N 122.900 122.900 120.027 2.873 RESID 62 (Y): C 171.500 171.500 173.793 -2.293 RESID 62 (Y): CA 56.400 56.400 56.536 -0.136 RESID 62 (Y): CB 39.800 39.800 43.049 -3.249 RESID 62 (Y): H 8.550 8.550 8.104 0.446 RESID 63 (Y): N 123.100 123.100 122.574 0.526 RESID 63 (Y): C 174.000 174.000 173.462 0.538 RESID 63 (Y): CA 54.300 54.300 55.665 -1.365 RESID 63 (Y): CB 41.400 41.400 43.093 -1.693 RESID 63 (Y): H 8.270 8.270 8.370 -0.100 RESID 64 (G): N 106.200 106.200 112.266 -6.066 RESID 64 (G): C 174.200 174.200 171.722 2.478 RESID 64 (G): CA 44.200 44.200 44.132 0.068 RESID 64 (G): H 8.580 8.580 8.101 0.479 RESID 65 (I): N 127.900 127.900 124.140 3.760 RESID 65 (I): C 174.400 174.400 174.482 -0.082 RESID 65 (I): CA 59.700 59.700 60.072 -0.372 RESID 65 (I): CB 39.300 39.300 40.874 -1.574 RESID 65 (I): H 8.940 8.940 8.597 0.343 RESID 66 (T): N 115.300 115.300 121.303 -6.003 RESID 66 (T): C 172.500 172.500 172.316 0.184 RESID 66 (T): CA 58.400 58.400 59.864 -1.464 RESID 66 (T): CB 72.900 72.900 71.470 1.430 RESID 66 (T): H 8.750 8.750 8.034 0.716 RESID 67 (A): N 119.100 119.100 125.098 -5.998 RESID 67 (A): C 176.500 176.500 174.840 1.660 RESID 67 (A): CA 51.400 51.400 50.529 0.871 RESID 67 (A): CB 22.100 22.100 22.786 -0.686 RESID 67 (A): H 9.240 9.240 8.458 0.782 RESID 68 (G): N 104.300 104.300 106.733 -2.433 RESID 68 (G): CA 45.600 45.600 43.220 2.380 RESID 68 (G): H 8.830 8.830 8.018 0.812 RESID 69 (P): CA 61.000 61.000 62.100 -1.100 RESID 69 (P): CB 32.600 32.600 33.236 -0.636 RESID 70 (A): N 120.000 120.000 120.254 -0.254 RESID 70 (A): C 175.200 175.200 175.604 -0.404 RESID 70 (A): CA 49.300 49.300 50.287 -0.987 RESID 70 (A): CB 20.800 20.800 22.056 -1.256 RESID 70 (A): H 7.760 7.760 7.670 0.090 RESID 71 (Y): N 125.400 125.400 119.867 5.533 RESID 71 (Y): C 173.900 173.900 174.929 -1.029 RESID 71 (Y): CA 55.700 55.700 57.299 -1.599 RESID 71 (Y): CB 41.500 41.500 40.999 0.501 RESID 71 (Y): H 9.640 9.640 8.192 1.448 RESID 72 (R): N 131.000 131.000 123.297 7.703 RESID 72 (R): C 173.900 173.900 176.711 -2.811 RESID 72 (R): CA 55.700 55.700 54.909 0.791 RESID 72 (R): CB 29.300 29.300 31.845 -2.545 RESID 72 (R): H 8.780 8.780 8.826 -0.046 RESID 73 (I): N 129.200 129.200 118.508 10.692 RESID 73 (I): C 176.200 176.200 175.969 0.231 RESID 73 (I): CA 62.500 62.500 63.222 -0.723 RESID 73 (I): H 8.380 8.380 8.828 -0.448 RESID 74 (N): N 114.600 114.600 120.028 -5.428 RESID 74 (N): C 174.600 174.600 175.022 -0.422 RESID 74 (N): CA 51.600 51.600 55.167 -3.567 RESID 74 (N): CB 36.700 36.700 39.143 -2.443 RESID 74 (N): H 7.870 7.870 8.063 -0.193 RESID 75 (D): N 113.700 113.700 114.763 -1.063 RESID 75 (D): C 175.500 175.500 174.751 0.749 RESID 75 (D): CA 56.400 56.400 52.724 3.676 RESID 75 (D): CB 39.500 39.500 41.638 -2.138 RESID 75 (D): H 8.270 8.270 7.736 0.534 RESID 76 (W): N 113.500 113.500 119.516 -6.016 RESID 76 (W): C 176.100 176.100 176.028 0.072 RESID 76 (W): CA 55.500 55.500 57.393 -1.893 RESID 76 (W): H 7.960 7.960 8.287 -0.327 RESID 77 (A): N 124.400 124.400 127.235 -2.835 RESID 77 (A): C 175.300 175.300 175.318 -0.018 RESID 77 (A): CA 51.600 51.600 52.899 -1.299 RESID 77 (A): CB 21.200 21.200 19.180 2.020 RESID 77 (A): H 7.670 7.670 8.326 -0.656 RESID 78 (S): N 113.500 113.500 114.095 -0.595 RESID 78 (S): C 176.100 176.100 173.311 2.789 RESID 78 (S): CA 57.000 57.000 56.363 0.637 RESID 78 (S): CB 64.900 64.900 65.078 -0.177 RESID 78 (S): H 8.010 8.010 8.238 -0.228 RESID 79 (I): N 120.000 120.000 122.952 -2.952 RESID 79 (I): C 172.300 172.300 173.314 -1.014 RESID 79 (I): CA 58.000 58.000 59.114 -1.114 RESID 79 (I): CB 41.900 41.900 41.990 -0.090 RESID 79 (I): H 8.950 8.950 7.789 1.161 RESID 80 (Y): N 119.800 119.800 123.251 -3.451 RESID 80 (Y): C 172.900 172.900 175.078 -2.178 RESID 80 (Y): CA 55.500 55.500 55.971 -0.471 RESID 80 (Y): CB 40.900 40.900 42.718 -1.818 RESID 80 (Y): H 8.220 8.220 8.676 -0.456 RESID 81 (G): N 105.500 105.500 108.058 -2.558 RESID 81 (G): C 170.700 170.700 171.933 -1.233 RESID 81 (G): CA 43.800 43.800 43.948 -0.148 RESID 81 (G): H 7.970 7.970 8.333 -0.363 RESID 82 (V): N 110.800 110.800 116.263 -5.463 RESID 82 (V): C 174.200 174.200 173.963 0.237 RESID 82 (V): CA 57.900 57.900 59.412 -1.512 RESID 82 (V): CB 35.100 35.100 35.309 -0.210 RESID 82 (V): H 8.430 8.430 8.366 0.064 RESID 83 (V): N 112.800 112.800 119.988 -7.188 RESID 83 (V): C 174.500 174.500 175.063 -0.563 RESID 83 (V): CA 58.700 58.700 59.723 -1.023 RESID 83 (V): H 8.820 8.820 8.323 0.497 RESID 84 (G): N 108.200 108.200 110.302 -2.102 RESID 84 (G): C 171.200 171.200 171.186 0.014 RESID 84 (G): CA 46.400 46.400 45.168 1.232 RESID 84 (G): H 8.450 8.450 7.988 0.462 RESID 85 (V): N 121.700 121.700 119.391 2.309 RESID 85 (V): C 172.400 172.400 173.736 -1.336 RESID 85 (V): CA 59.100 59.100 58.984 0.116 RESID 85 (V): CB 35.600 35.600 35.523 0.077 RESID 85 (V): H 8.730 8.730 8.339 0.391 RESID 86 (G): N 113.200 113.200 114.438 -1.238 RESID 86 (G): C 171.900 171.900 172.024 -0.124 RESID 86 (G): CA 43.000 43.000 44.128 -1.128 RESID 86 (G): H 8.850 8.850 8.301 0.549 RESID 87 (Y): N 122.800 122.800 119.541 3.259 RESID 87 (Y): C 173.600 173.600 173.586 0.014 RESID 87 (Y): CA 55.400 55.400 54.597 0.803 RESID 87 (Y): CB 42.300 42.300 41.553 0.747 RESID 87 (Y): H 9.040 9.040 8.603 0.437 RESID 88 (G): N 111.800 111.800 107.124 4.676 RESID 88 (G): C 174.100 174.100 171.171 2.929 RESID 88 (G): CA 44.100 44.100 43.260 0.840 RESID 88 (G): H 7.890 7.890 8.555 -0.665 RESID 89 (K): N 106.400 106.400 120.295 -13.895 RESID 89 (K): CA 54.300 54.300 54.983 -0.683 RESID 89 (K): H 8.610 8.610 7.608 1.002 RESID 90 (F): CA 54.900 54.900 56.073 -1.173 RESID 91 (Q): N 121.600 121.600 122.365 -0.765 RESID 91 (Q): C 175.900 175.900 175.993 -0.093 RESID 91 (Q): CA 55.000 55.000 55.378 -0.378 RESID 91 (Q): CB 29.500 29.500 29.170 0.330 RESID 91 (Q): H 8.270 8.270 8.751 -0.481 RESID 92 (T): N 116.500 116.500 120.120 -3.620 RESID 92 (T): C 174.400 174.400 173.863 0.537 RESID 92 (T): CA 60.600 60.600 61.401 -0.802 RESID 92 (T): CB 69.100 69.100 70.833 -1.733 RESID 92 (T): H 8.400 8.400 8.263 0.137 RESID 93 (T): N 115.600 115.600 119.094 -3.494 RESID 93 (T): C 174.400 174.400 173.767 0.633 RESID 93 (T): CA 61.300 61.300 62.169 -0.869 RESID 93 (T): CB 68.700 68.700 69.336 -0.636 RESID 93 (T): H 8.040 8.040 8.412 -0.372 RESID 94 (E): N 122.800 122.800 124.556 -1.756 RESID 94 (E): C 175.500 175.500 174.865 0.635 RESID 94 (E): CA 56.500 56.500 56.143 0.357 RESID 94 (E): CB 29.100 29.100 30.718 -1.618 RESID 94 (E): H 8.290 8.290 8.291 -0.001 RESID 95 (Y): N 119.700 119.700 122.675 -2.975 RESID 95 (Y): CA 55.100 55.100 56.652 -1.552 RESID 95 (Y): CB 37.600 37.600 38.773 -1.173 RESID 95 (Y): H 7.850 7.850 8.371 -0.521 RESID 96 (P): CA 63.400 63.400 63.334 0.066 RESID 96 (P): CB 30.900 30.900 32.419 -1.519 RESID 97 (T): N 112.000 112.000 117.547 -5.547 RESID 97 (T): C 174.100 174.100 173.399 0.701 RESID 97 (T): CA 61.600 61.600 61.767 -0.167 RESID 97 (T): CB 68.800 68.800 70.310 -1.510 RESID 97 (T): H 7.880 7.880 8.034 -0.154 RESID 98 (Y): N 121.600 121.600 124.475 -2.875 RESID 98 (Y): C 175.000 175.000 174.893 0.107 RESID 98 (Y): CA 57.200 57.200 57.725 -0.525 RESID 98 (Y): CB 37.800 37.800 39.005 -1.205 RESID 98 (Y): H 7.940 7.940 8.613 -0.673 RESID 99 (K): N 122.800 122.800 126.183 -3.383 RESID 99 (K): C 175.800 175.800 175.775 0.025 RESID 99 (K): CA 55.600 55.600 55.043 0.557 RESID 99 (K): CB 32.100 32.100 33.992 -1.892 RESID 99 (K): H 7.990 7.990 8.102 -0.112 RESID 101 (D): N 122.400 122.400 118.697 3.703 RESID 101 (D): C 175.900 175.900 176.193 -0.293 RESID 101 (D): CA 53.700 53.700 53.113 0.587 RESID 101 (D): CB 40.700 40.700 42.265 -1.565 RESID 101 (D): H 8.360 8.360 7.909 0.451 RESID 102 (T): N 115.300 115.300 115.580 -0.280 RESID 102 (T): C 173.600 173.600 175.051 -1.451 RESID 102 (T): CA 61.300 61.300 63.325 -2.025 RESID 102 (T): CB 69.200 69.200 69.058 0.142 RESID 102 (T): H 8.270 8.270 8.396 -0.126 RESID 104 (D): N 121.400 121.400 121.888 -0.488 RESID 104 (D): C 172.900 172.900 175.073 -2.173 RESID 104 (D): CA 53.400 53.400 53.591 -0.191 RESID 104 (D): CB 43.000 43.000 43.295 -0.295 RESID 104 (D): H 8.140 8.140 8.045 0.095 RESID 105 (Y): N 116.000 116.000 122.252 -6.252 RESID 105 (Y): C 176.100 176.100 174.488 1.612 RESID 105 (Y): CA 55.800 55.800 55.083 0.717 RESID 105 (Y): CB 41.200 41.200 41.820 -0.620 RESID 105 (Y): H 8.360 8.360 8.203 0.157 RESID 106 (G): N 107.800 107.800 107.875 -0.075 RESID 106 (G): C 172.100 172.100 171.771 0.329 RESID 106 (G): CA 44.200 44.200 44.309 -0.109 RESID 106 (G): H 9.030 9.030 8.721 0.309 RESID 107 (F): N 120.500 120.500 120.312 0.188 RESID 107 (F): C 175.300 175.300 173.564 1.736 RESID 107 (F): CA 57.300 57.300 55.910 1.390 RESID 107 (F): CB 40.000 40.000 43.120 -3.120 RESID 107 (F): H 8.720 8.720 8.148 0.572 RESID 108 (S): N 121.500 121.500 121.022 0.478 RESID 108 (S): C 171.500 171.500 172.132 -0.632 RESID 108 (S): CA 55.900 55.900 56.321 -0.421 RESID 108 (S): CB 65.500 65.500 66.351 -0.851 RESID 108 (S): H 7.880 7.880 8.110 -0.230 RESID 109 (Y): N 117.900 117.900 122.949 -5.049 RESID 109 (Y): C 173.100 173.100 173.633 -0.533 RESID 109 (Y): CA 55.100 55.100 56.729 -1.629 RESID 109 (Y): CB 39.500 39.500 42.809 -3.309 RESID 109 (Y): H 8.510 8.510 8.422 0.088 RESID 110 (G): N 105.900 105.900 108.367 -2.467 RESID 110 (G): C 171.400 171.400 170.910 0.490 RESID 110 (G): CA 45.800 45.800 45.111 0.689 RESID 110 (G): H 8.810 8.810 7.425 1.385 RESID 111 (A): N 118.900 118.900 119.933 -1.033 RESID 111 (A): C 174.400 174.400 174.973 -0.573 RESID 111 (A): CA 50.700 50.700 50.615 0.085 RESID 111 (A): CB 21.800 21.800 22.638 -0.838 RESID 111 (A): H 8.140 8.140 7.679 0.461 RESID 112 (G): N 105.500 105.500 106.029 -0.529 RESID 112 (G): C 169.600 169.600 171.545 -1.945 RESID 112 (G): CA 44.900 44.900 44.560 0.340 RESID 112 (G): H 7.640 7.640 8.314 -0.674 RESID 113 (L): N 115.900 115.900 118.504 -2.604 RESID 113 (L): C 174.800 174.800 174.609 0.191 RESID 113 (L): CA 52.300 52.300 53.083 -0.783 RESID 113 (L): CB 46.200 46.200 46.561 -0.361 RESID 113 (L): H 8.830 8.830 7.739 1.091 RESID 114 (Q): N 115.500 115.500 120.456 -4.956 RESID 114 (Q): C 176.500 176.500 174.560 1.940 RESID 114 (Q): CA 53.400 53.400 54.002 -0.602 RESID 114 (Q): CB 32.900 32.900 32.924 -0.024 RESID 114 (Q): H 7.780 7.780 8.170 -0.390 RESID 115 (F): N 126.100 126.100 126.513 -0.413 RESID 115 (F): C 175.300 175.300 173.237 2.063 RESID 115 (F): CA 54.800 54.800 56.949 -2.149 RESID 115 (F): CB 42.800 42.800 42.910 -0.110 RESID 115 (F): H 9.630 9.630 9.018 0.612 RESID 116 (N): N 119.800 119.800 125.826 -6.026 RESID 116 (N): CA 50.900 50.900 50.414 0.486 RESID 116 (N): CB 40.400 40.400 39.788 0.612 RESID 116 (N): H 9.430 9.430 8.147 1.283 RESID 117 (P): CA 63.700 63.700 62.392 1.308 RESID 118 (M): N 110.600 110.600 116.600 -6.000 RESID 118 (M): C 170.200 170.200 176.549 -6.349 RESID 118 (M): CA 53.800 53.800 57.386 -3.586 RESID 118 (M): CB 35.600 35.600 32.465 3.135 RESID 118 (M): H 7.240 7.240 8.337 -1.097 RESID 119 (E): N 120.000 120.000 118.663 1.337 RESID 119 (E): C 176.500 176.500 176.166 0.334 RESID 119 (E): CA 58.900 58.900 56.481 2.419 RESID 119 (E): CB 28.200 28.200 30.122 -1.922 RESID 119 (E): H 8.950 8.950 8.090 0.860 RESID 120 (N): N 112.000 112.000 118.498 -6.498 RESID 120 (N): C 174.500 174.500 174.412 0.088 RESID 120 (N): CA 53.000 53.000 53.718 -0.718 RESID 120 (N): CB 38.300 38.300 38.327 -0.027 RESID 120 (N): H 8.300 8.300 8.651 -0.351 RESID 121 (V): N 118.000 118.000 117.880 0.120 RESID 121 (V): C 174.400 174.400 174.932 -0.532 RESID 121 (V): CA 60.300 60.300 60.858 -0.557 RESID 121 (V): CB 34.900 34.900 34.367 0.533 RESID 121 (V): H 7.540 7.540 7.412 0.128 RESID 122 (A): N 126.100 126.100 127.503 -1.403 RESID 122 (A): C 174.900 174.900 175.137 -0.237 RESID 122 (A): CA 49.300 49.300 49.964 -0.664 RESID 122 (A): CB 22.800 22.800 22.629 0.171 RESID 122 (A): H 8.130 8.130 8.406 -0.276 RESID 123 (L): N 119.800 119.800 122.557 -2.757 RESID 123 (L): C 174.300 174.300 174.977 -0.677 RESID 123 (L): CA 53.200 53.200 53.997 -0.797 RESID 123 (L): CB 43.900 43.900 46.427 -2.527 RESID 123 (L): H 8.890 8.890 8.376 0.514 RESID 124 (D): N 126.600 126.600 126.004 0.596 RESID 124 (D): C 171.900 171.900 175.227 -3.327 RESID 124 (D): CA 53.500 53.500 53.296 0.204 RESID 124 (D): CB 47.000 47.000 44.278 2.722 RESID 124 (D): H 8.480 8.480 8.596 -0.116 RESID 125 (F): N 123.000 123.000 119.997 3.003 RESID 125 (F): C 173.800 173.800 173.667 0.133 RESID 125 (F): CA 55.300 55.300 55.524 -0.224 RESID 125 (F): CB 42.300 42.300 42.471 -0.171 RESID 125 (F): H 8.590 8.590 8.160 0.430 RESID 126 (S): N 118.700 118.700 116.544 2.156 RESID 126 (S): C 171.300 171.300 172.227 -0.927 RESID 126 (S): CA 57.800 57.800 57.429 0.371 RESID 126 (S): CB 66.600 66.600 67.058 -0.458 RESID 126 (S): H 9.280 9.280 8.757 0.523 RESID 127 (Y): N 117.900 117.900 124.031 -6.131 RESID 127 (Y): C 174.100 174.100 173.526 0.574 RESID 127 (Y): CA 54.800 54.800 56.869 -2.069 RESID 127 (Y): CB 42.200 42.200 41.163 1.037 RESID 127 (Y): H 8.390 8.390 8.585 -0.195 RESID 128 (E): N 129.900 129.900 128.337 1.563 RESID 128 (E): C 172.200 172.200 173.781 -1.581 RESID 128 (E): CA 53.700 53.700 54.176 -0.476 RESID 128 (E): CB 33.400 33.400 33.409 -0.009 RESID 128 (E): H 8.430 8.430 7.836 0.594 RESID 129 (Q): N 127.300 127.300 126.895 0.405 RESID 129 (Q): C 173.600 173.600 174.345 -0.745 RESID 129 (Q): CA 53.000 53.000 54.247 -1.247 RESID 129 (Q): CB 31.000 31.000 32.559 -1.559 RESID 129 (Q): H 9.160 9.160 8.555 0.605 RESID 130 (S): N 118.300 118.300 121.768 -3.468 RESID 130 (S): C 173.700 173.700 173.141 0.559 RESID 130 (S): CA 56.100 56.100 57.523 -1.423 RESID 130 (S): CB 65.800 65.800 66.022 -0.222 RESID 130 (S): H 8.410 8.410 8.736 -0.326 RESID 131 (R): N 126.500 126.500 124.650 1.850 RESID 131 (R): C 174.600 174.600 174.860 -0.260 RESID 131 (R): CA 54.900 54.900 55.110 -0.210 RESID 131 (R): CB 30.600 30.600 33.296 -2.696 RESID 131 (R): H 7.610 7.610 8.585 -0.975 RESID 132 (I): N 129.200 129.200 123.825 5.375 RESID 132 (I): C 175.200 175.200 174.716 0.484 RESID 132 (I): CA 58.600 58.600 60.043 -1.443 RESID 132 (I): CB 38.300 38.300 40.964 -2.664 RESID 132 (I): H 8.680 8.680 7.949 0.731 RESID 133 (R): N 126.800 126.800 129.596 -2.796 RESID 133 (R): CA 57.700 57.700 58.353 -0.653 RESID 133 (R): CB 27.200 27.200 29.453 -2.253 RESID 133 (R): H 9.310 9.310 8.853 0.457 RESID 135 (V): N 124.000 124.000 124.548 -0.548 RESID 135 (V): C 174.500 174.500 173.213 1.287 RESID 135 (V): CA 61.400 61.400 60.608 0.792 RESID 135 (V): CB 32.200 32.200 34.428 -2.228 RESID 135 (V): H 8.130 8.130 8.055 0.075 RESID 136 (D): N 127.200 127.200 129.030 -1.830 RESID 136 (D): C 175.000 175.000 174.858 0.142 RESID 136 (D): CA 53.700 53.700 53.224 0.476 RESID 136 (D): CB 40.800 40.800 42.978 -2.179 RESID 136 (D): H 8.070 8.070 8.068 0.002 RESID 137 (V): N 124.400 124.400 126.201 -1.801 RESID 137 (V): C 174.800 174.800 175.095 -0.295 RESID 137 (V): CA 60.200 60.200 60.115 0.084 RESID 137 (V): CB 32.400 32.400 33.567 -1.167 RESID 137 (V): H 8.680 8.680 8.385 0.295 RESID 138 (G): N 117.600 117.600 114.456 3.144 RESID 138 (G): C 172.700 172.700 172.215 0.485 RESID 138 (G): CA 44.300 44.300 43.847 0.453 RESID 138 (G): H 8.270 8.270 8.678 -0.408 RESID 139 (T): N 123.800 123.800 121.032 2.768 RESID 139 (T): C 172.000 172.000 172.961 -0.961 RESID 139 (T): CA 60.600 60.600 61.086 -0.486 RESID 139 (T): CB 69.600 69.600 72.053 -2.453 RESID 139 (T): H 8.680 8.680 8.049 0.631 RESID 140 (W): N 126.300 126.300 126.332 -0.032 RESID 140 (W): C 175.300 175.300 175.281 0.019 RESID 140 (W): CA 55.700 55.700 56.198 -0.498 RESID 140 (W): CB 32.200 32.200 31.343 0.857 RESID 140 (W): H 8.370 8.370 8.165 0.205 RESID 141 (I): N 122.700 122.700 122.644 0.056 RESID 141 (I): C 174.700 174.700 174.619 0.081 RESID 141 (I): CA 60.000 60.000 60.117 -0.117 RESID 141 (I): CB 40.300 40.300 40.836 -0.536 RESID 141 (I): H 8.870 8.870 8.333 0.537 RESID 142 (A): N 127.300 127.300 128.914 -1.614 RESID 142 (A): C 175.600 175.600 175.745 -0.145 RESID 142 (A): CA 50.300 50.300 50.554 -0.255 RESID 142 (A): CB 21.700 21.700 23.208 -1.508 RESID 142 (A): H 8.160 8.160 8.394 -0.234 RESID 143 (G): N 108.500 108.500 108.421 0.079 RESID 143 (G): C 172.000 172.000 171.939 0.061 RESID 143 (G): CA 44.900 44.900 45.402 -0.502 RESID 143 (G): H 9.470 9.470 8.471 0.999 RESID 144 (V): N 113.500 113.500 113.942 -0.442 RESID 144 (V): C 173.700 173.700 174.303 -0.603 RESID 144 (V): CA 57.900 57.900 58.261 -0.361 RESID 144 (V): CB 35.300 35.300 35.382 -0.082 RESID 144 (V): H 8.630 8.630 8.586 0.044 RESID 145 (G): N 107.400 107.400 108.567 -1.167 RESID 145 (G): C 171.300 171.300 171.446 -0.146 RESID 145 (G): CA 46.000 46.000 44.067 1.933 RESID 145 (G): H 8.400 8.400 8.305 0.095 RESID 146 (Y): N 119.200 119.200 122.304 -3.104 RESID 146 (Y): C 172.400 172.400 173.775 -1.375 RESID 146 (Y): CA 55.000 55.000 57.141 -2.141 RESID 146 (Y): CB 42.900 42.900 43.003 -0.103 RESID 146 (Y): H 8.040 8.040 8.728 -0.688 RESID 147 (R): N 125.800 125.800 126.680 -0.880 RESID 147 (R): C 174.200 174.200 174.744 -0.544 RESID 147 (R): CA 53.100 53.100 54.221 -1.121 RESID 147 (R): CB 32.400 32.400 32.569 -0.168 RESID 147 (R): H 7.720 7.720 8.240 -0.520 N HA C CA CB H RESID 3 (S): 0.346 ----- 2.693 -0.669 -0.889 0.672 RESID 4 (T): -3.215 ----- 1.053 -0.894 -0.877 0.384 RESID 5 (V): 1.173 ----- -0.491 -1.873 -1.042 -0.080 RESID 6 (T): -1.656 ----- -0.635 -1.157 -1.742 0.245 RESID 7 (G): -1.135 ----- 0.264 -0.476 ----- 0.168 RESID 8 (G): -1.602 ----- 1.317 0.561 ----- 0.636 RESID 9 (Y): -0.098 ----- -0.676 0.772 -2.025 -0.227 RESID 10 (A): -0.179 ----- -0.362 -1.688 -0.807 -0.885 RESID 11 (Q): -0.400 ----- 0.519 0.402 -0.109 0.075 RESID 12 (S): 6.809 ----- -0.881 0.619 -2.941 0.560 RESID 13 (D): 1.551 ----- 0.367 -0.565 -3.106 0.723 RESID 14 (A): 0.608 ----- -0.931 -0.383 -0.434 0.361 RESID 15 (Q): -3.983 ----- -0.159 0.039 -1.165 -0.243 RESID 16 (G): 0.022 ----- 0.232 -0.378 ----- -0.174 RESID 17 (Q): -0.314 ----- 1.148 0.848 -2.702 0.527 RESID 18 (M): -3.102 ----- 0.208 0.845 -0.080 -0.209 RESID 19 (N): -2.306 ----- 1.746 -0.559 -1.114 -0.222 RESID 20 (K): -0.590 ----- 1.784 0.170 -3.464 -0.068 RESID 21 (M): -2.944 ----- 0.348 0.326 -3.034 0.269 RESID 22 (G): 2.795 ----- 2.834 -0.593 ----- 0.045 RESID 23 (G): 0.394 ----- 0.985 1.879 ----- 0.409 RESID 24 (F): 5.218 ----- -4.742 -1.461 -0.469 0.906 RESID 25 (N): -0.583 ----- -1.722 -1.386 0.589 -0.447 RESID 26 (L): 4.041 ----- -0.208 -1.062 0.941 0.870 RESID 27 (K): -3.225 ----- 0.098 0.293 -0.377 0.449 RESID 28 (Y): 3.133 ----- -1.295 0.053 -0.678 0.225 RESID 29 (R): 5.573 ----- -1.594 -1.417 -1.022 0.405 RESID 30 (Y): -0.564 ----- 1.075 -0.241 -0.543 0.522 RESID 31 (E): 3.559 ----- -0.136 0.297 -2.441 0.511 RESID 32 (E): -0.397 ----- 0.571 -1.547 -0.729 0.445 RESID 33 (D): -4.516 ----- 0.476 -1.240 -0.738 -0.189 RESID 34 (N): -1.569 ----- -0.771 -0.043 -1.785 -0.251 RESID 35 (S): -2.152 ----- ----- -2.229 0.649 -0.780 RESID 36 (P): ----- ----- ----- 0.078 -0.967 ----- RESID 37 (L): 0.139 ----- -0.552 -0.275 -2.085 -0.165 RESID 38 (G): 5.714 ----- -0.423 -0.164 ----- 0.603 RESID 39 (V): -5.176 ----- -2.051 -0.508 1.506 0.204 RESID 40 (I): -1.075 ----- -2.061 -0.653 1.652 0.907 RESID 41 (G): -2.279 ----- -0.198 -0.802 ----- 1.090 RESID 42 (S): -3.812 ----- -0.833 -0.981 -4.065 1.081 RESID 43 (F): 5.570 ----- -2.912 -0.628 0.598 0.446 RESID 44 (T): 6.890 ----- -1.480 -0.964 -1.824 0.293 RESID 45 (Y): -2.342 ----- 0.035 -0.879 -1.878 -0.733 RESID 46 (T): -1.160 ----- -1.866 -1.198 -0.454 0.090 RESID 47 (E): -10.024 ----- ----- -0.591 -2.518 -0.600 RESID 48 (K): ----- ----- ----- 0.012 ----- ----- RESID 49 (S): 2.976 ----- -0.526 0.817 -0.469 0.236 RESID 50 (R): -1.671 ----- 0.945 -1.008 -0.104 -0.063 RESID 51 (T): -2.828 ----- 0.610 -0.514 -2.514 -0.091 RESID 52 (A): -0.328 ----- 1.375 -0.429 -0.375 -0.005 RESID 53 (S): -3.174 ----- 0.301 1.022 -2.105 0.061 RESID 54 (S): 0.664 ----- -0.654 -0.382 -0.581 -0.826 RESID 55 (G): -0.555 ----- 0.080 -0.109 ----- 0.234 RESID 56 (D): -0.825 ----- 0.415 -0.100 -0.194 -0.306 RESID 57 (Y): -3.374 ----- 1.661 -1.100 -3.379 -0.275 RESID 58 (N): -3.715 ----- 0.366 0.254 -1.415 0.127 RESID 59 (K): -2.216 ----- -3.333 -1.071 0.364 -0.455 RESID 60 (N): -2.337 ----- 1.732 -0.173 -1.674 -0.343 RESID 61 (Q): -2.970 ----- -0.794 0.090 1.967 0.712 RESID 62 (Y): 2.873 ----- -2.293 -0.136 -3.249 0.446 RESID 63 (Y): 0.526 ----- 0.538 -1.365 -1.693 -0.100 RESID 64 (G): -6.066 ----- 2.478 0.068 ----- 0.479 RESID 65 (I): 3.760 ----- -0.082 -0.372 -1.574 0.343 RESID 66 (T): -6.003 ----- 0.184 -1.464 1.430 0.716 RESID 67 (A): -5.998 ----- 1.660 0.871 -0.686 0.782 RESID 68 (G): -2.433 ----- ----- 2.380 ----- 0.812 RESID 69 (P): ----- ----- ----- -1.100 -0.636 ----- RESID 70 (A): -0.254 ----- -0.404 -0.987 -1.256 0.090 RESID 71 (Y): 5.533 ----- -1.029 -1.599 0.501 1.448 RESID 72 (R): 7.703 ----- -2.811 0.791 -2.545 -0.046 RESID 73 (I): 10.692 ----- 0.231 -0.723 ----- -0.448 RESID 74 (N): -5.428 ----- -0.422 -3.567 -2.443 -0.193 RESID 75 (D): -1.063 ----- 0.749 3.676 -2.138 0.534 RESID 76 (W): -6.016 ----- 0.072 -1.893 ----- -0.327 RESID 77 (A): -2.835 ----- -0.018 -1.299 2.020 -0.656 RESID 78 (S): -0.595 ----- 2.789 0.637 -0.177 -0.228 RESID 79 (I): -2.952 ----- -1.014 -1.114 -0.090 1.161 RESID 80 (Y): -3.451 ----- -2.178 -0.471 -1.818 -0.456 RESID 81 (G): -2.558 ----- -1.233 -0.148 ----- -0.363 RESID 82 (V): -5.463 ----- 0.237 -1.512 -0.210 0.064 RESID 83 (V): -7.188 ----- -0.563 -1.023 ----- 0.497 RESID 84 (G): -2.102 ----- 0.014 1.232 ----- 0.462 RESID 85 (V): 2.309 ----- -1.336 0.116 0.077 0.391 RESID 86 (G): -1.238 ----- -0.124 -1.128 ----- 0.549 RESID 87 (Y): 3.259 ----- 0.014 0.803 0.747 0.437 RESID 88 (G): 4.676 ----- 2.929 0.840 ----- -0.665 RESID 89 (K): -13.895 ----- ----- -0.683 ----- 1.002 RESID 90 (F): ----- ----- ----- -1.173 ----- ----- RESID 91 (Q): -0.765 ----- -0.093 -0.378 0.330 -0.481 RESID 92 (T): -3.620 ----- 0.537 -0.802 -1.733 0.137 RESID 93 (T): -3.494 ----- 0.633 -0.869 -0.636 -0.372 RESID 94 (E): -1.756 ----- 0.635 0.357 -1.618 -0.001 RESID 95 (Y): -2.975 ----- ----- -1.552 -1.173 -0.521 RESID 96 (P): ----- ----- ----- 0.066 -1.519 ----- RESID 97 (T): -5.547 ----- 0.701 -0.167 -1.510 -0.154 RESID 98 (Y): -2.875 ----- 0.107 -0.525 -1.205 -0.673 RESID 99 (K): -3.383 ----- 0.025 0.557 -1.892 -0.112 RESID 101 (D): 3.703 ----- -0.293 0.587 -1.565 0.451 RESID 102 (T): -0.280 ----- -1.451 -2.025 0.142 -0.126 RESID 104 (D): -0.488 ----- -2.173 -0.191 -0.295 0.095 RESID 105 (Y): -6.252 ----- 1.612 0.717 -0.620 0.157 RESID 106 (G): -0.075 ----- 0.329 -0.109 ----- 0.309 RESID 107 (F): 0.188 ----- 1.736 1.390 -3.120 0.572 RESID 108 (S): 0.478 ----- -0.632 -0.421 -0.851 -0.230 RESID 109 (Y): -5.049 ----- -0.533 -1.629 -3.309 0.088 RESID 110 (G): -2.467 ----- 0.490 0.689 ----- 1.385 RESID 111 (A): -1.033 ----- -0.573 0.085 -0.838 0.461 RESID 112 (G): -0.529 ----- -1.945 0.340 ----- -0.674 RESID 113 (L): -2.604 ----- 0.191 -0.783 -0.361 1.091 RESID 114 (Q): -4.956 ----- 1.940 -0.602 -0.024 -0.390 RESID 115 (F): -0.413 ----- 2.063 -2.149 -0.110 0.612 RESID 116 (N): -6.026 ----- ----- 0.486 0.612 1.283 RESID 117 (P): ----- ----- ----- 1.308 ----- ----- RESID 118 (M): -6.000 ----- -6.349 -3.586 3.135 -1.097 RESID 119 (E): 1.337 ----- 0.334 2.419 -1.922 0.860 RESID 120 (N): -6.498 ----- 0.088 -0.718 -0.027 -0.351 RESID 121 (V): 0.120 ----- -0.532 -0.557 0.533 0.128 RESID 122 (A): -1.403 ----- -0.237 -0.664 0.171 -0.276 RESID 123 (L): -2.757 ----- -0.677 -0.797 -2.527 0.514 RESID 124 (D): 0.596 ----- -3.327 0.204 2.722 -0.116 RESID 125 (F): 3.003 ----- 0.133 -0.224 -0.171 0.430 RESID 126 (S): 2.156 ----- -0.927 0.371 -0.458 0.523 RESID 127 (Y): -6.131 ----- 0.574 -2.069 1.037 -0.195 RESID 128 (E): 1.563 ----- -1.581 -0.476 -0.009 0.594 RESID 129 (Q): 0.405 ----- -0.745 -1.247 -1.559 0.605 RESID 130 (S): -3.468 ----- 0.559 -1.423 -0.222 -0.326 RESID 131 (R): 1.850 ----- -0.260 -0.210 -2.696 -0.975 RESID 132 (I): 5.375 ----- 0.484 -1.443 -2.664 0.731 RESID 133 (R): -2.796 ----- ----- -0.653 -2.253 0.457 RESID 135 (V): -0.548 ----- 1.287 0.792 -2.228 0.075 RESID 136 (D): -1.830 ----- 0.142 0.476 -2.179 0.002 RESID 137 (V): -1.801 ----- -0.295 0.084 -1.167 0.295 RESID 138 (G): 3.144 ----- 0.485 0.453 ----- -0.408 RESID 139 (T): 2.768 ----- -0.961 -0.486 -2.453 0.631 RESID 140 (W): -0.032 ----- 0.019 -0.498 0.857 0.205 RESID 141 (I): 0.056 ----- 0.081 -0.117 -0.536 0.537 RESID 142 (A): -1.614 ----- -0.145 -0.255 -1.508 -0.234 RESID 143 (G): 0.079 ----- 0.061 -0.502 ----- 0.999 RESID 144 (V): -0.442 ----- -0.603 -0.361 -0.082 0.044 RESID 145 (G): -1.167 ----- -0.146 1.933 ----- 0.095 RESID 146 (Y): -3.104 ----- -1.375 -2.141 -0.103 -0.688 RESID 147 (R): -0.880 ----- -0.544 -1.121 -0.168 -0.520 DATA CS_STAT_INFO N RMS: 3.675 ppm Count: 137 Average Difference: 0.977 +/- 3.556 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.382 ppm Count: 130 Average Difference: 0.156 +/- 1.379 ppm DATA CS_STAT_INFO CA RMS: 1.096 ppm Count: 143 Average Difference: 0.371 +/- 1.035 ppm DATA CS_STAT_INFO CB RMS: 1.625 ppm Count: 116 Average Difference: 0.893 +/- 1.363 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 137 Average Difference: -0.146 +/- 0.521 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (T): N 112.900 112.900 116.655 -3.755 RESID 2 (T): C 173.400 173.400 173.085 0.315 RESID 2 (T): CA 60.600 60.600 61.787 -1.187 RESID 2 (T): CB 71.600 71.600 70.862 0.738 RESID 2 (T): H 8.280 8.280 8.154 0.126 RESID 3 (S): N 120.900 120.900 120.018 0.882 RESID 3 (S): C 175.500 175.500 173.180 2.320 RESID 3 (S): CA 56.500 56.500 57.406 -0.905 RESID 3 (S): CB 65.000 65.000 66.858 -1.858 RESID 3 (S): H 8.860 8.860 8.619 0.241 RESID 4 (T): N 116.800 116.800 115.360 1.440 RESID 4 (T): C 174.500 174.500 173.314 1.186 RESID 4 (T): CA 60.900 60.900 60.471 0.429 RESID 4 (T): CB 70.200 70.200 70.821 -0.621 RESID 4 (T): H 8.550 8.550 8.060 0.490 RESID 5 (V): N 128.800 128.800 125.459 3.341 RESID 5 (V): C 174.500 174.500 175.113 -0.613 RESID 5 (V): CA 59.300 59.300 60.977 -1.677 RESID 5 (V): CB 33.500 33.500 33.111 0.389 RESID 5 (V): H 8.590 8.590 7.870 0.720 RESID 6 (T): N 115.300 115.300 122.566 -7.266 RESID 6 (T): C 172.800 172.800 173.489 -0.689 RESID 6 (T): CA 58.300 58.300 61.318 -3.018 RESID 6 (T): CB 70.500 70.500 72.345 -1.845 RESID 6 (T): H 8.700 8.700 8.126 0.574 RESID 7 (G): N 105.800 105.800 110.438 -4.638 RESID 7 (G): C 172.300 172.300 171.878 0.422 RESID 7 (G): CA 44.100 44.100 44.059 0.041 RESID 7 (G): H 8.610 8.610 8.496 0.114 RESID 8 (G): N 106.400 106.400 107.928 -1.528 RESID 8 (G): C 172.900 172.900 171.829 1.071 RESID 8 (G): CA 45.500 45.500 44.897 0.603 RESID 8 (G): H 9.000 9.000 8.103 0.897 RESID 9 (Y): N 121.000 121.000 118.608 2.392 RESID 9 (Y): C 172.500 172.500 174.178 -1.678 RESID 9 (Y): CA 56.800 56.800 56.455 0.345 RESID 9 (Y): CB 40.500 40.500 42.632 -2.132 RESID 9 (Y): H 8.190 8.190 8.196 -0.006 RESID 10 (A): N 126.600 126.600 122.658 3.942 RESID 10 (A): C 174.200 174.200 175.476 -1.276 RESID 10 (A): CA 48.200 48.200 50.268 -2.068 RESID 10 (A): CB 22.200 22.200 23.005 -0.805 RESID 10 (A): H 6.970 6.970 9.007 -2.037 RESID 11 (Q): N 119.300 119.300 120.341 -1.041 RESID 11 (Q): C 175.300 175.300 175.196 0.104 RESID 11 (Q): CA 53.700 53.700 54.303 -0.604 RESID 11 (Q): CB 32.500 32.500 33.193 -0.693 RESID 11 (Q): H 8.290 8.290 8.324 -0.034 RESID 12 (S): N 124.100 124.100 118.733 5.367 RESID 12 (S): C 172.500 172.500 173.309 -0.809 RESID 12 (S): CA 56.900 56.900 57.325 -0.425 RESID 12 (S): CB 63.600 63.600 65.700 -2.100 RESID 12 (S): H 9.220 9.220 8.815 0.405 RESID 13 (D): N 123.900 123.900 124.604 -0.704 RESID 13 (D): C 174.600 174.600 174.591 0.009 RESID 13 (D): CA 52.500 52.500 53.252 -0.752 RESID 13 (D): CB 41.900 41.900 44.272 -2.372 RESID 13 (D): H 9.080 9.080 8.655 0.425 RESID 14 (A): N 127.700 127.700 125.990 1.710 RESID 14 (A): C 176.000 176.000 176.033 -0.033 RESID 14 (A): CA 49.800 49.800 50.347 -0.547 RESID 14 (A): CB 19.400 19.400 19.865 -0.465 RESID 14 (A): H 8.550 8.550 8.081 0.469 RESID 15 (Q): N 122.400 122.400 125.976 -3.576 RESID 15 (Q): C 176.500 176.500 176.661 -0.161 RESID 15 (Q): CA 56.800 56.800 55.985 0.815 RESID 15 (Q): CB 27.900 27.900 29.812 -1.912 RESID 15 (Q): H 8.310 8.310 8.374 -0.064 RESID 16 (G): N 112.200 112.200 113.418 -1.218 RESID 16 (G): C 174.400 174.400 173.151 1.249 RESID 16 (G): CA 44.900 44.900 45.099 -0.199 RESID 16 (G): H 8.590 8.590 8.855 -0.265 RESID 17 (Q): N 119.300 119.300 119.433 -0.133 RESID 17 (Q): C 176.100 176.100 174.848 1.252 RESID 17 (Q): CA 54.600 54.600 54.061 0.539 RESID 17 (Q): CB 28.400 28.400 30.621 -2.221 RESID 17 (Q): H 8.080 8.080 7.881 0.199 RESID 18 (M): N 119.800 119.800 123.927 -4.127 RESID 18 (M): C 175.400 175.400 175.578 -0.178 RESID 18 (M): CA 55.700 55.700 55.606 0.094 RESID 18 (M): CB 31.800 31.800 31.881 -0.081 RESID 18 (M): H 8.370 8.370 8.502 -0.132 RESID 19 (N): N 117.900 117.900 122.590 -4.690 RESID 19 (N): C 174.400 174.400 172.833 1.567 RESID 19 (N): CA 52.300 52.300 53.157 -0.857 RESID 19 (N): CB 39.400 39.400 41.143 -1.743 RESID 19 (N): H 7.990 7.990 8.323 -0.333 RESID 20 (K): N 120.800 120.800 121.084 -0.284 RESID 20 (K): C 176.300 176.300 174.299 2.001 RESID 20 (K): CA 55.700 55.700 54.949 0.751 RESID 20 (K): CB 31.900 31.900 35.728 -3.828 RESID 20 (K): H 8.340 8.340 8.376 -0.036 RESID 21 (M): N 120.000 120.000 119.800 0.200 RESID 21 (M): C 175.000 175.000 175.321 -0.321 RESID 21 (M): CA 54.500 54.500 53.070 1.430 RESID 21 (M): CB 34.600 34.600 36.727 -2.127 RESID 21 (M): H 8.480 8.480 8.325 0.155 RESID 22 (G): N 110.900 110.900 108.258 2.642 RESID 22 (G): C 175.000 175.000 172.561 2.439 RESID 22 (G): CA 43.600 43.600 44.334 -0.734 RESID 22 (G): H 8.370 8.370 8.393 -0.023 RESID 23 (G): N 110.600 110.600 110.953 -0.353 RESID 23 (G): C 172.400 172.400 171.923 0.477 RESID 23 (G): CA 45.900 45.900 44.699 1.201 RESID 23 (G): H 8.200 8.200 8.422 -0.222 RESID 24 (F): N 121.900 121.900 115.858 6.042 RESID 24 (F): C 169.600 169.600 173.207 -3.607 RESID 24 (F): CA 54.600 54.600 54.793 -0.193 RESID 24 (F): CB 43.000 43.000 42.629 0.371 RESID 24 (F): H 9.310 9.310 8.138 1.172 RESID 25 (N): N 117.900 117.900 116.528 1.372 RESID 25 (N): C 172.100 172.100 173.903 -1.803 RESID 25 (N): CA 50.600 50.600 52.304 -1.704 RESID 25 (N): CB 42.100 42.100 42.361 -0.261 RESID 25 (N): H 8.390 8.390 8.528 -0.138 RESID 26 (L): N 125.500 125.500 115.522 9.978 RESID 26 (L): C 175.400 175.400 176.071 -0.671 RESID 26 (L): CA 53.100 53.100 53.578 -0.478 RESID 26 (L): CB 46.200 46.200 45.082 1.118 RESID 26 (L): H 9.260 9.260 8.030 1.230 RESID 27 (K): N 117.600 117.600 120.476 -2.876 RESID 27 (K): C 174.700 174.700 175.193 -0.493 RESID 27 (K): CA 55.000 55.000 54.721 0.279 RESID 27 (K): CB 36.300 36.300 36.425 -0.125 RESID 27 (K): H 8.770 8.770 8.326 0.444 RESID 28 (Y): N 120.700 120.700 124.322 -3.622 RESID 28 (Y): C 172.300 172.300 173.918 -1.618 RESID 28 (Y): CA 55.700 55.700 56.453 -0.753 RESID 28 (Y): CB 41.600 41.600 42.579 -0.979 RESID 28 (Y): H 8.330 8.330 8.352 -0.022 RESID 29 (R): N 129.600 129.600 125.746 3.854 RESID 29 (R): C 172.500 172.500 173.737 -1.237 RESID 29 (R): CA 52.700 52.700 54.096 -1.396 RESID 29 (R): CB 33.900 33.900 34.435 -0.535 RESID 29 (R): H 8.700 8.700 7.926 0.774 RESID 30 (Y): N 126.300 126.300 124.503 1.797 RESID 30 (Y): C 174.800 174.800 173.885 0.915 RESID 30 (Y): CA 56.500 56.500 56.814 -0.314 RESID 30 (Y): CB 42.000 42.000 42.229 -0.229 RESID 30 (Y): H 8.820 8.820 8.185 0.635 RESID 31 (E): N 128.000 128.000 124.555 3.445 RESID 31 (E): C 174.200 174.200 174.735 -0.535 RESID 31 (E): CA 54.500 54.500 54.527 -0.027 RESID 31 (E): CB 31.900 31.900 33.754 -1.854 RESID 31 (E): H 8.190 8.190 7.993 0.197 RESID 32 (E): N 121.200 121.200 121.765 -0.565 RESID 32 (E): C 176.600 176.600 176.030 0.570 RESID 32 (E): CA 54.100 54.100 55.678 -1.578 RESID 32 (E): CB 29.900 29.900 31.316 -1.415 RESID 32 (E): H 8.990 8.990 8.516 0.474 RESID 33 (D): N 120.900 120.900 122.711 -1.811 RESID 33 (D): C 176.700 176.700 176.934 -0.234 RESID 33 (D): CA 55.400 55.400 56.625 -1.225 RESID 33 (D): CB 39.800 39.800 40.968 -1.168 RESID 33 (D): H 8.510 8.510 8.675 -0.165 RESID 34 (N): N 114.600 114.600 116.322 -1.722 RESID 34 (N): C 174.100 174.100 175.004 -0.904 RESID 34 (N): CA 53.100 53.100 53.253 -0.153 RESID 34 (N): CB 37.400 37.400 39.623 -2.223 RESID 34 (N): H 8.370 8.370 8.249 0.121 RESID 35 (S): N 112.400 112.400 115.453 -3.053 RESID 35 (S): CA 54.000 54.000 56.817 -2.817 RESID 35 (S): CB 64.400 64.400 64.294 0.106 RESID 35 (S): H 7.140 7.140 7.746 -0.606 RESID 36 (P): CA 62.900 62.900 62.905 -0.005 RESID 36 (P): CB 31.200 31.200 32.111 -0.911 RESID 37 (L): N 122.800 122.800 123.430 -0.630 RESID 37 (L): C 176.200 176.200 176.460 -0.260 RESID 37 (L): CA 53.500 53.500 53.985 -0.485 RESID 37 (L): CB 43.100 43.100 45.196 -2.096 RESID 37 (L): H 7.840 7.840 8.084 -0.244 RESID 38 (G): N 116.500 116.500 113.586 2.914 RESID 38 (G): C 172.700 172.700 172.494 0.206 RESID 38 (G): CA 44.300 44.300 44.471 -0.171 RESID 38 (G): H 8.970 8.970 8.212 0.758 RESID 39 (V): N 116.200 116.200 127.074 -10.874 RESID 39 (V): C 171.700 171.700 174.045 -2.345 RESID 39 (V): CA 58.700 58.700 59.333 -0.633 RESID 39 (V): CB 35.400 35.400 34.987 0.413 RESID 39 (V): H 7.880 7.880 8.070 -0.190 RESID 40 (I): N 124.500 124.500 124.933 -0.433 RESID 40 (I): C 171.600 171.600 174.262 -2.662 RESID 40 (I): CA 58.200 58.200 58.624 -0.424 RESID 40 (I): CB 43.700 43.700 40.546 3.154 RESID 40 (I): H 9.050 9.050 8.294 0.756 RESID 41 (G): N 111.400 111.400 112.603 -1.203 RESID 41 (G): C 171.900 171.900 172.474 -0.574 RESID 41 (G): CA 42.800 42.800 43.797 -0.997 RESID 41 (G): H 8.850 8.850 8.216 0.634 RESID 42 (S): N 116.500 116.500 119.378 -2.878 RESID 42 (S): C 171.900 171.900 172.668 -0.768 RESID 42 (S): CA 55.900 55.900 56.321 -0.421 RESID 42 (S): CB 62.300 62.300 65.624 -3.324 RESID 42 (S): H 9.080 9.080 7.784 1.296 RESID 43 (F): N 128.900 128.900 124.948 3.952 RESID 43 (F): C 172.600 172.600 175.408 -2.808 RESID 43 (F): CA 55.800 55.800 56.633 -0.833 RESID 43 (F): CB 42.700 42.700 41.788 0.912 RESID 43 (F): H 9.170 9.170 8.271 0.899 RESID 44 (T): N 126.300 126.300 119.944 6.356 RESID 44 (T): C 171.100 171.100 172.815 -1.715 RESID 44 (T): CA 60.000 60.000 61.139 -1.139 RESID 44 (T): CB 69.700 69.700 71.142 -1.442 RESID 44 (T): H 8.710 8.710 8.735 -0.025 RESID 45 (Y): N 125.400 125.400 129.412 -4.012 RESID 45 (Y): C 173.800 173.800 173.652 0.148 RESID 45 (Y): CA 55.400 55.400 55.824 -0.424 RESID 45 (Y): CB 40.700 40.700 41.422 -0.722 RESID 45 (Y): H 8.080 8.080 8.407 -0.327 RESID 46 (T): N 117.200 117.200 119.983 -2.783 RESID 46 (T): C 171.600 171.600 172.774 -1.174 RESID 46 (T): CA 58.500 58.500 60.011 -1.511 RESID 46 (T): CB 71.100 71.100 71.528 -0.428 RESID 46 (T): H 8.500 8.500 8.152 0.348 RESID 47 (E): N 111.600 111.600 122.840 -11.240 RESID 47 (E): CA 54.100 54.100 54.044 0.056 RESID 47 (E): CB 32.100 32.100 34.038 -1.938 RESID 47 (E): H 8.130 8.130 8.657 -0.527 RESID 48 (K): CA 55.900 55.900 56.040 -0.140 RESID 49 (S): N 123.300 123.300 120.764 2.536 RESID 49 (S): C 174.100 174.100 173.808 0.292 RESID 49 (S): CA 58.000 58.000 57.752 0.248 RESID 49 (S): CB 63.700 63.700 64.797 -1.097 RESID 49 (S): H 8.880 8.880 8.637 0.243 RESID 50 (R): N 123.700 123.700 123.230 0.470 RESID 50 (R): C 176.100 176.100 175.567 0.533 RESID 50 (R): CA 55.900 55.900 55.727 0.173 RESID 50 (R): CB 30.600 30.600 32.258 -1.658 RESID 50 (R): H 8.530 8.530 8.405 0.125 RESID 51 (T): N 115.100 115.100 119.733 -4.633 RESID 51 (T): C 174.400 174.400 174.481 -0.081 RESID 51 (T): CA 61.100 61.100 62.853 -1.753 RESID 51 (T): CB 69.200 69.200 69.463 -0.264 RESID 51 (T): H 8.200 8.200 8.372 -0.172 RESID 52 (A): N 126.300 126.300 128.238 -1.938 RESID 52 (A): C 178.100 178.100 176.777 1.323 RESID 52 (A): CA 52.000 52.000 52.195 -0.195 RESID 52 (A): CB 18.800 18.800 19.611 -0.811 RESID 52 (A): H 8.400 8.400 8.431 -0.031 RESID 53 (S): N 115.000 115.000 116.841 -1.841 RESID 53 (S): C 174.800 174.800 175.609 -0.809 RESID 53 (S): CA 58.500 58.500 59.022 -0.522 RESID 53 (S): CB 62.500 62.500 63.721 -1.221 RESID 53 (S): H 8.260 8.260 8.788 -0.528 RESID 54 (S): N 116.700 116.700 117.459 -0.759 RESID 54 (S): C 175.000 175.000 175.883 -0.883 RESID 54 (S): CA 58.300 58.300 59.495 -1.195 RESID 54 (S): CB 62.700 62.700 63.566 -0.866 RESID 54 (S): H 8.020 8.020 8.435 -0.415 RESID 55 (G): N 110.700 110.700 108.700 2.000 RESID 55 (G): C 173.700 173.700 174.344 -0.644 RESID 55 (G): CA 44.700 44.700 44.758 -0.058 RESID 55 (G): H 8.180 8.180 8.445 -0.265 RESID 56 (D): N 120.500 120.500 121.080 -0.580 RESID 56 (D): C 175.500 175.500 175.563 -0.063 RESID 56 (D): CA 53.700 53.700 54.142 -0.442 RESID 56 (D): CB 40.500 40.500 41.288 -0.789 RESID 56 (D): H 7.840 7.840 7.732 0.108 RESID 57 (Y): N 120.800 120.800 121.972 -1.172 RESID 57 (Y): C 175.500 175.500 174.413 1.087 RESID 57 (Y): CA 57.100 57.100 57.612 -0.513 RESID 57 (Y): CB 37.900 37.900 40.474 -2.574 RESID 57 (Y): H 8.070 8.070 8.381 -0.311 RESID 58 (N): N 121.200 121.200 125.714 -4.514 RESID 58 (N): C 173.900 173.900 173.758 0.142 RESID 58 (N): CA 52.500 52.500 52.328 0.172 RESID 58 (N): CB 39.100 39.100 40.294 -1.194 RESID 58 (N): H 8.190 8.190 8.227 -0.037 RESID 59 (K): N 120.700 120.700 123.892 -3.192 RESID 59 (K): C 171.600 171.600 175.060 -3.460 RESID 59 (K): CA 55.200 55.200 55.460 -0.260 RESID 59 (K): CB 33.800 33.800 33.011 0.789 RESID 59 (K): H 8.110 8.110 8.598 -0.488 RESID 60 (N): N 122.100 122.100 125.055 -2.955 RESID 60 (N): C 175.200 175.200 173.918 1.282 RESID 60 (N): CA 51.800 51.800 52.340 -0.540 RESID 60 (N): CB 39.800 39.800 41.653 -1.853 RESID 60 (N): H 8.270 8.270 8.663 -0.393 RESID 61 (Q): N 119.800 119.800 123.564 -3.764 RESID 61 (Q): C 173.400 173.400 173.988 -0.588 RESID 61 (Q): CA 54.400 54.400 54.615 -0.215 RESID 61 (Q): CB 34.900 34.900 33.506 1.394 RESID 61 (Q): H 8.470 8.470 8.355 0.115 RESID 62 (Y): N 122.900 122.900 119.778 3.122 RESID 62 (Y): C 171.500 171.500 174.396 -2.896 RESID 62 (Y): CA 56.400 56.400 55.934 0.466 RESID 62 (Y): CB 39.800 39.800 42.170 -2.370 RESID 62 (Y): H 8.550 8.550 8.105 0.445 RESID 63 (Y): N 123.100 123.100 120.657 2.443 RESID 63 (Y): C 174.000 174.000 175.277 -1.277 RESID 63 (Y): CA 54.300 54.300 55.682 -1.382 RESID 63 (Y): CB 41.400 41.400 42.176 -0.776 RESID 63 (Y): H 8.270 8.270 8.841 -0.571 RESID 64 (G): N 106.200 106.200 109.481 -3.281 RESID 64 (G): C 174.200 174.200 172.305 1.895 RESID 64 (G): CA 44.200 44.200 44.203 -0.003 RESID 64 (G): H 8.580 8.580 8.820 -0.240 RESID 65 (I): N 127.900 127.900 124.947 2.953 RESID 65 (I): C 174.400 174.400 174.670 -0.270 RESID 65 (I): CA 59.700 59.700 58.695 1.005 RESID 65 (I): CB 39.300 39.300 39.452 -0.152 RESID 65 (I): H 8.940 8.940 8.367 0.573 RESID 66 (T): N 115.300 115.300 121.722 -6.422 RESID 66 (T): C 172.500 172.500 172.332 0.168 RESID 66 (T): CA 58.400 58.400 59.988 -1.588 RESID 66 (T): CB 72.900 72.900 71.405 1.495 RESID 66 (T): H 8.750 8.750 7.980 0.770 RESID 67 (A): N 119.100 119.100 125.029 -5.929 RESID 67 (A): C 176.500 176.500 174.955 1.545 RESID 67 (A): CA 51.400 51.400 50.460 0.940 RESID 67 (A): CB 22.100 22.100 22.755 -0.655 RESID 67 (A): H 9.240 9.240 8.473 0.767 RESID 68 (G): N 104.300 104.300 106.694 -2.394 RESID 68 (G): CA 45.600 45.600 43.558 2.042 RESID 68 (G): H 8.830 8.830 8.041 0.789 RESID 69 (P): CA 61.000 61.000 61.933 -0.933 RESID 69 (P): CB 32.600 32.600 32.893 -0.293 RESID 70 (A): N 120.000 120.000 120.259 -0.259 RESID 70 (A): C 175.200 175.200 175.327 -0.127 RESID 70 (A): CA 49.300 49.300 50.984 -1.684 RESID 70 (A): CB 20.800 20.800 22.655 -1.855 RESID 70 (A): H 7.760 7.760 7.712 0.048 RESID 71 (Y): N 125.400 125.400 119.985 5.415 RESID 71 (Y): C 173.900 173.900 174.892 -0.992 RESID 71 (Y): CA 55.700 55.700 57.376 -1.676 RESID 71 (Y): CB 41.500 41.500 42.381 -0.881 RESID 71 (Y): H 9.640 9.640 8.766 0.874 RESID 72 (R): N 131.000 131.000 126.487 4.513 RESID 72 (R): C 173.900 173.900 175.957 -2.057 RESID 72 (R): CA 55.700 55.700 55.278 0.422 RESID 72 (R): CB 29.300 29.300 30.797 -1.497 RESID 72 (R): H 8.780 8.780 8.836 -0.056 RESID 73 (I): N 129.200 129.200 127.929 1.271 RESID 73 (I): C 176.200 176.200 176.704 -0.504 RESID 73 (I): CA 62.500 62.500 63.072 -0.572 RESID 73 (I): H 8.380 8.380 8.984 -0.604 RESID 74 (N): N 114.600 114.600 115.948 -1.348 RESID 74 (N): C 174.600 174.600 173.839 0.761 RESID 74 (N): CA 51.600 51.600 52.006 -0.406 RESID 74 (N): CB 36.700 36.700 39.645 -2.945 RESID 74 (N): H 7.870 7.870 7.517 0.353 RESID 75 (D): N 113.700 113.700 119.966 -6.266 RESID 75 (D): C 175.500 175.500 175.990 -0.490 RESID 75 (D): CA 56.400 56.400 56.456 -0.056 RESID 75 (D): CB 39.500 39.500 41.437 -1.937 RESID 75 (D): H 8.270 8.270 8.557 -0.287 RESID 76 (W): N 113.500 113.500 116.343 -2.843 RESID 76 (W): C 176.100 176.100 174.570 1.530 RESID 76 (W): CA 55.500 55.500 55.510 -0.010 RESID 76 (W): H 7.960 7.960 7.193 0.767 RESID 77 (A): N 124.400 124.400 122.077 2.323 RESID 77 (A): C 175.300 175.300 176.002 -0.702 RESID 77 (A): CA 51.600 51.600 52.534 -0.934 RESID 77 (A): CB 21.200 21.200 17.332 3.868 RESID 77 (A): H 7.670 7.670 8.937 -1.267 RESID 78 (S): N 113.500 113.500 116.462 -2.962 RESID 78 (S): C 176.100 176.100 173.648 2.452 RESID 78 (S): CA 57.000 57.000 56.466 0.534 RESID 78 (S): CB 64.900 64.900 66.184 -1.284 RESID 78 (S): H 8.010 8.010 7.885 0.125 RESID 79 (I): N 120.000 120.000 115.990 4.010 RESID 79 (I): C 172.300 172.300 174.079 -1.779 RESID 79 (I): CA 58.000 58.000 59.536 -1.536 RESID 79 (I): CB 41.900 41.900 42.105 -0.205 RESID 79 (I): H 8.950 8.950 8.313 0.637 RESID 80 (Y): N 119.800 119.800 120.163 -0.363 RESID 80 (Y): C 172.900 172.900 173.773 -0.873 RESID 80 (Y): CA 55.500 55.500 55.755 -0.255 RESID 80 (Y): CB 40.900 40.900 41.283 -0.383 RESID 80 (Y): H 8.220 8.220 8.566 -0.346 RESID 81 (G): N 105.500 105.500 107.049 -1.549 RESID 81 (G): C 170.700 170.700 172.211 -1.511 RESID 81 (G): CA 43.800 43.800 44.051 -0.251 RESID 81 (G): H 7.970 7.970 8.267 -0.297 RESID 82 (V): N 110.800 110.800 118.000 -7.200 RESID 82 (V): C 174.200 174.200 174.025 0.175 RESID 82 (V): CA 57.900 57.900 58.852 -0.952 RESID 82 (V): CB 35.100 35.100 35.672 -0.572 RESID 82 (V): H 8.430 8.430 8.792 -0.362 RESID 83 (V): N 112.800 112.800 116.523 -3.723 RESID 83 (V): C 174.500 174.500 174.557 -0.057 RESID 83 (V): CA 58.700 58.700 59.283 -0.583 RESID 83 (V): H 8.820 8.820 8.311 0.509 RESID 84 (G): N 108.200 108.200 108.483 -0.283 RESID 84 (G): C 171.200 171.200 171.934 -0.734 RESID 84 (G): CA 46.400 46.400 45.430 0.970 RESID 84 (G): H 8.450 8.450 7.840 0.610 RESID 85 (V): N 121.700 121.700 118.685 3.015 RESID 85 (V): C 172.400 172.400 174.478 -2.078 RESID 85 (V): CA 59.100 59.100 59.675 -0.575 RESID 85 (V): CB 35.600 35.600 35.091 0.509 RESID 85 (V): H 8.730 8.730 8.187 0.543 RESID 86 (G): N 113.200 113.200 112.530 0.670 RESID 86 (G): C 171.900 171.900 171.957 -0.057 RESID 86 (G): CA 43.000 43.000 43.739 -0.739 RESID 86 (G): H 8.850 8.850 8.217 0.633 RESID 87 (Y): N 122.800 122.800 122.276 0.524 RESID 87 (Y): C 173.600 173.600 174.842 -1.242 RESID 87 (Y): CA 55.400 55.400 55.889 -0.489 RESID 87 (Y): CB 42.300 42.300 42.314 -0.014 RESID 87 (Y): H 9.040 9.040 8.705 0.335 RESID 88 (G): N 111.800 111.800 108.693 3.107 RESID 88 (G): C 174.100 174.100 171.368 2.732 RESID 88 (G): CA 44.100 44.100 43.270 0.830 RESID 88 (G): H 7.890 7.890 8.697 -0.807 RESID 89 (K): N 106.400 106.400 121.999 -15.599 RESID 89 (K): CA 54.300 54.300 55.177 -0.877 RESID 89 (K): H 8.610 8.610 8.023 0.587 RESID 90 (F): CA 54.900 54.900 55.163 -0.263 RESID 91 (Q): N 121.600 121.600 122.278 -0.678 RESID 91 (Q): C 175.900 175.900 175.267 0.633 RESID 91 (Q): CA 55.000 55.000 55.254 -0.254 RESID 91 (Q): CB 29.500 29.500 29.892 -0.392 RESID 91 (Q): H 8.270 8.270 8.639 -0.369 RESID 92 (T): N 116.500 116.500 118.760 -2.260 RESID 92 (T): C 174.400 174.400 174.199 0.201 RESID 92 (T): CA 60.600 60.600 60.737 -0.137 RESID 92 (T): CB 69.100 69.100 71.177 -2.076 RESID 92 (T): H 8.400 8.400 8.200 0.200 RESID 93 (T): N 115.600 115.600 113.454 2.146 RESID 93 (T): C 174.400 174.400 173.678 0.722 RESID 93 (T): CA 61.300 61.300 61.980 -0.680 RESID 93 (T): CB 68.700 68.700 69.231 -0.531 RESID 93 (T): H 8.040 8.040 8.337 -0.297 RESID 94 (E): N 122.800 122.800 124.354 -1.554 RESID 94 (E): C 175.500 175.500 174.483 1.017 RESID 94 (E): CA 56.500 56.500 55.964 0.536 RESID 94 (E): CB 29.100 29.100 30.266 -1.166 RESID 94 (E): H 8.290 8.290 8.409 -0.119 RESID 95 (Y): N 119.700 119.700 120.536 -0.836 RESID 95 (Y): CA 55.100 55.100 55.178 -0.078 RESID 95 (Y): CB 37.600 37.600 38.007 -0.407 RESID 95 (Y): H 7.850 7.850 8.326 -0.476 RESID 96 (P): CA 63.400 63.400 62.797 0.603 RESID 96 (P): CB 30.900 30.900 32.375 -1.475 RESID 97 (T): N 112.000 112.000 119.321 -7.321 RESID 97 (T): C 174.100 174.100 173.414 0.686 RESID 97 (T): CA 61.600 61.600 62.429 -0.829 RESID 97 (T): CB 68.800 68.800 69.752 -0.952 RESID 97 (T): H 7.880 7.880 8.413 -0.533 RESID 98 (Y): N 121.600 121.600 125.584 -3.984 RESID 98 (Y): C 175.000 175.000 173.829 1.171 RESID 98 (Y): CA 57.200 57.200 57.906 -0.706 RESID 98 (Y): CB 37.800 37.800 40.899 -3.099 RESID 98 (Y): H 7.940 7.940 8.276 -0.336 RESID 99 (K): N 122.800 122.800 122.477 0.323 RESID 99 (K): C 175.800 175.800 176.452 -0.652 RESID 99 (K): CA 55.600 55.600 55.755 -0.155 RESID 99 (K): CB 32.100 32.100 33.861 -1.761 RESID 99 (K): H 7.990 7.990 7.819 0.171 RESID 101 (D): N 122.400 122.400 117.087 5.313 RESID 101 (D): C 175.900 175.900 175.591 0.309 RESID 101 (D): CA 53.700 53.700 52.587 1.113 RESID 101 (D): CB 40.700 40.700 42.778 -2.078 RESID 101 (D): H 8.360 8.360 8.396 -0.036 RESID 102 (T): N 115.300 115.300 113.536 1.764 RESID 102 (T): C 173.600 173.600 175.248 -1.648 RESID 102 (T): CA 61.300 61.300 64.064 -2.764 RESID 102 (T): CB 69.200 69.200 69.012 0.188 RESID 102 (T): H 8.270 8.270 8.232 0.038 RESID 104 (D): N 121.400 121.400 121.932 -0.532 RESID 104 (D): C 172.900 172.900 174.804 -1.904 RESID 104 (D): CA 53.400 53.400 53.524 -0.124 RESID 104 (D): CB 43.000 43.000 42.785 0.215 RESID 104 (D): H 8.140 8.140 7.963 0.177 RESID 105 (Y): N 116.000 116.000 119.434 -3.434 RESID 105 (Y): C 176.100 176.100 174.305 1.795 RESID 105 (Y): CA 55.800 55.800 55.434 0.366 RESID 105 (Y): CB 41.200 41.200 42.026 -0.826 RESID 105 (Y): H 8.360 8.360 8.443 -0.083 RESID 106 (G): N 107.800 107.800 107.702 0.098 RESID 106 (G): C 172.100 172.100 171.535 0.565 RESID 106 (G): CA 44.200 44.200 44.497 -0.297 RESID 106 (G): H 9.030 9.030 8.152 0.878 RESID 107 (F): N 120.500 120.500 117.729 2.771 RESID 107 (F): C 175.300 175.300 174.777 0.523 RESID 107 (F): CA 57.300 57.300 56.351 0.949 RESID 107 (F): CB 40.000 40.000 42.842 -2.842 RESID 107 (F): H 8.720 8.720 8.122 0.598 RESID 108 (S): N 121.500 121.500 115.511 5.989 RESID 108 (S): C 171.500 171.500 172.702 -1.202 RESID 108 (S): CA 55.900 55.900 57.436 -1.536 RESID 108 (S): CB 65.500 65.500 65.945 -0.445 RESID 108 (S): H 7.880 7.880 8.426 -0.546 RESID 109 (Y): N 117.900 117.900 120.889 -2.989 RESID 109 (Y): C 173.100 173.100 175.030 -1.930 RESID 109 (Y): CA 55.100 55.100 56.211 -1.111 RESID 109 (Y): CB 39.500 39.500 42.909 -3.409 RESID 109 (Y): H 8.510 8.510 8.621 -0.111 RESID 110 (G): N 105.900 105.900 107.144 -1.244 RESID 110 (G): C 171.400 171.400 171.261 0.139 RESID 110 (G): CA 45.800 45.800 45.096 0.704 RESID 110 (G): H 8.810 8.810 8.443 0.367 RESID 111 (A): N 118.900 118.900 119.845 -0.945 RESID 111 (A): C 174.400 174.400 174.490 -0.090 RESID 111 (A): CA 50.700 50.700 50.538 0.162 RESID 111 (A): CB 21.800 21.800 22.425 -0.625 RESID 111 (A): H 8.140 8.140 7.146 0.994 RESID 112 (G): N 105.500 105.500 105.337 0.163 RESID 112 (G): C 169.600 169.600 171.427 -1.827 RESID 112 (G): CA 44.900 44.900 44.351 0.549 RESID 112 (G): H 7.640 7.640 7.592 0.048 RESID 113 (L): N 115.900 115.900 119.818 -3.918 RESID 113 (L): C 174.800 174.800 175.176 -0.376 RESID 113 (L): CA 52.300 52.300 54.122 -1.822 RESID 113 (L): CB 46.200 46.200 46.735 -0.535 RESID 113 (L): H 8.830 8.830 8.566 0.264 RESID 114 (Q): N 115.500 115.500 121.492 -5.992 RESID 114 (Q): C 176.500 176.500 174.400 2.100 RESID 114 (Q): CA 53.400 53.400 54.387 -0.987 RESID 114 (Q): CB 32.900 32.900 32.227 0.673 RESID 114 (Q): H 7.780 7.780 8.395 -0.615 RESID 115 (F): N 126.100 126.100 126.285 -0.185 RESID 115 (F): C 175.300 175.300 173.291 2.009 RESID 115 (F): CA 54.800 54.800 56.470 -1.670 RESID 115 (F): CB 42.800 42.800 42.831 -0.031 RESID 115 (F): H 9.630 9.630 8.897 0.733 RESID 116 (N): N 119.800 119.800 125.404 -5.604 RESID 116 (N): CA 50.900 50.900 50.601 0.299 RESID 116 (N): CB 40.400 40.400 40.210 0.190 RESID 116 (N): H 9.430 9.430 8.139 1.291 RESID 117 (P): CA 63.700 63.700 62.353 1.347 RESID 118 (M): N 110.600 110.600 116.475 -5.875 RESID 118 (M): C 170.200 170.200 176.492 -6.292 RESID 118 (M): CA 53.800 53.800 57.374 -3.574 RESID 118 (M): CB 35.600 35.600 32.430 3.170 RESID 118 (M): H 7.240 7.240 8.262 -1.022 RESID 119 (E): N 120.000 120.000 118.814 1.186 RESID 119 (E): C 176.500 176.500 175.791 0.709 RESID 119 (E): CA 58.900 58.900 56.916 1.984 RESID 119 (E): CB 28.200 28.200 30.028 -1.828 RESID 119 (E): H 8.950 8.950 8.065 0.885 RESID 120 (N): N 112.000 112.000 117.869 -5.869 RESID 120 (N): C 174.500 174.500 174.349 0.151 RESID 120 (N): CA 53.000 53.000 53.453 -0.453 RESID 120 (N): CB 38.300 38.300 38.727 -0.428 RESID 120 (N): H 8.300 8.300 8.575 -0.275 RESID 121 (V): N 118.000 118.000 113.569 4.431 RESID 121 (V): C 174.400 174.400 174.254 0.146 RESID 121 (V): CA 60.300 60.300 59.399 0.901 RESID 121 (V): CB 34.900 34.900 34.555 0.345 RESID 121 (V): H 7.540 7.540 7.242 0.298 RESID 122 (A): N 126.100 126.100 123.429 2.671 RESID 122 (A): C 174.900 174.900 175.898 -0.998 RESID 122 (A): CA 49.300 49.300 49.843 -0.543 RESID 122 (A): CB 22.800 22.800 22.210 0.589 RESID 122 (A): H 8.130 8.130 8.359 -0.229 RESID 123 (L): N 119.800 119.800 117.743 2.057 RESID 123 (L): C 174.300 174.300 175.584 -1.284 RESID 123 (L): CA 53.200 53.200 53.255 -0.055 RESID 123 (L): CB 43.900 43.900 45.345 -1.445 RESID 123 (L): H 8.890 8.890 8.425 0.465 RESID 124 (D): N 126.600 126.600 120.307 6.293 RESID 124 (D): C 171.900 171.900 174.797 -2.897 RESID 124 (D): CA 53.500 53.500 52.196 1.304 RESID 124 (D): CB 47.000 47.000 43.376 3.624 RESID 124 (D): H 8.480 8.480 8.704 -0.224 RESID 125 (F): N 123.000 123.000 125.101 -2.101 RESID 125 (F): C 173.800 173.800 173.469 0.331 RESID 125 (F): CA 55.300 55.300 56.919 -1.619 RESID 125 (F): CB 42.300 42.300 42.538 -0.238 RESID 125 (F): H 8.590 8.590 8.464 0.126 RESID 126 (S): N 118.700 118.700 122.240 -3.540 RESID 126 (S): C 171.300 171.300 171.856 -0.556 RESID 126 (S): CA 57.800 57.800 56.414 1.386 RESID 126 (S): CB 66.600 66.600 65.902 0.698 RESID 126 (S): H 9.280 9.280 7.562 1.718 RESID 127 (Y): N 117.900 117.900 122.616 -4.716 RESID 127 (Y): C 174.100 174.100 173.975 0.125 RESID 127 (Y): CA 54.800 54.800 55.067 -0.267 RESID 127 (Y): CB 42.200 42.200 39.461 2.739 RESID 127 (Y): H 8.390 8.390 7.674 0.716 RESID 128 (E): N 129.900 129.900 125.154 4.746 RESID 128 (E): C 172.200 172.200 175.545 -3.345 RESID 128 (E): CA 53.700 53.700 54.735 -1.035 RESID 128 (E): CB 33.400 33.400 33.353 0.047 RESID 128 (E): H 8.430 8.430 8.040 0.390 RESID 129 (Q): N 127.300 127.300 123.398 3.902 RESID 129 (Q): C 173.600 173.600 175.031 -1.431 RESID 129 (Q): CA 53.000 53.000 54.697 -1.697 RESID 129 (Q): CB 31.000 31.000 33.110 -2.110 RESID 129 (Q): H 9.160 9.160 8.583 0.577 RESID 130 (S): N 118.300 118.300 117.911 0.389 RESID 130 (S): C 173.700 173.700 172.765 0.935 RESID 130 (S): CA 56.100 56.100 57.408 -1.308 RESID 130 (S): CB 65.800 65.800 66.427 -0.627 RESID 130 (S): H 8.410 8.410 8.735 -0.325 RESID 131 (R): N 126.500 126.500 125.829 0.671 RESID 131 (R): C 174.600 174.600 174.243 0.357 RESID 131 (R): CA 54.900 54.900 55.222 -0.322 RESID 131 (R): CB 30.600 30.600 33.048 -2.448 RESID 131 (R): H 7.610 7.610 8.599 -0.989 RESID 132 (I): N 129.200 129.200 127.479 1.721 RESID 132 (I): C 175.200 175.200 175.246 -0.046 RESID 132 (I): CA 58.600 58.600 60.048 -1.448 RESID 132 (I): CB 38.300 38.300 39.258 -0.959 RESID 132 (I): H 8.680 8.680 8.367 0.313 RESID 133 (R): N 126.800 126.800 129.663 -2.863 RESID 133 (R): CA 57.700 57.700 57.313 0.387 RESID 133 (R): CB 27.200 27.200 29.203 -2.002 RESID 133 (R): H 9.310 9.310 8.746 0.564 RESID 135 (V): N 124.000 124.000 121.823 2.177 RESID 135 (V): C 174.500 174.500 174.449 0.051 RESID 135 (V): CA 61.400 61.400 60.848 0.552 RESID 135 (V): CB 32.200 32.200 32.887 -0.687 RESID 135 (V): H 8.130 8.130 7.381 0.749 RESID 136 (D): N 127.200 127.200 127.176 0.024 RESID 136 (D): C 175.000 175.000 174.908 0.092 RESID 136 (D): CA 53.700 53.700 52.635 1.065 RESID 136 (D): CB 40.800 40.800 42.739 -1.939 RESID 136 (D): H 8.070 8.070 8.103 -0.033 RESID 137 (V): N 124.400 124.400 126.401 -2.001 RESID 137 (V): C 174.800 174.800 174.938 -0.138 RESID 137 (V): CA 60.200 60.200 60.332 -0.132 RESID 137 (V): CB 32.400 32.400 34.594 -2.194 RESID 137 (V): H 8.680 8.680 8.328 0.352 RESID 138 (G): N 117.600 117.600 114.052 3.548 RESID 138 (G): C 172.700 172.700 172.522 0.178 RESID 138 (G): CA 44.300 44.300 44.040 0.260 RESID 138 (G): H 8.270 8.270 8.628 -0.358 RESID 139 (T): N 123.800 123.800 121.177 2.623 RESID 139 (T): C 172.000 172.000 173.145 -1.145 RESID 139 (T): CA 60.600 60.600 61.362 -0.762 RESID 139 (T): CB 69.600 69.600 71.630 -2.030 RESID 139 (T): H 8.680 8.680 8.378 0.302 RESID 140 (W): N 126.300 126.300 129.420 -3.120 RESID 140 (W): C 175.300 175.300 173.827 1.473 RESID 140 (W): CA 55.700 55.700 56.662 -0.962 RESID 140 (W): CB 32.200 32.200 31.603 0.597 RESID 140 (W): H 8.370 8.370 8.486 -0.116 RESID 141 (I): N 122.700 122.700 128.482 -5.782 RESID 141 (I): C 174.700 174.700 172.974 1.726 RESID 141 (I): CA 60.000 60.000 59.461 0.539 RESID 141 (I): CB 40.300 40.300 41.569 -1.269 RESID 141 (I): H 8.870 8.870 7.417 1.454 RESID 142 (A): N 127.300 127.300 129.495 -2.195 RESID 142 (A): C 175.600 175.600 175.541 0.059 RESID 142 (A): CA 50.300 50.300 50.688 -0.388 RESID 142 (A): CB 21.700 21.700 23.216 -1.516 RESID 142 (A): H 8.160 8.160 8.288 -0.128 RESID 143 (G): N 108.500 108.500 108.219 0.281 RESID 143 (G): C 172.000 172.000 171.784 0.216 RESID 143 (G): CA 44.900 44.900 44.568 0.332 RESID 143 (G): H 9.470 9.470 8.628 0.842 RESID 144 (V): N 113.500 113.500 118.440 -4.940 RESID 144 (V): C 173.700 173.700 175.043 -1.343 RESID 144 (V): CA 57.900 57.900 60.808 -2.908 RESID 144 (V): CB 35.300 35.300 36.313 -1.013 RESID 144 (V): H 8.630 8.630 8.569 0.061 RESID 145 (G): N 107.400 107.400 111.661 -4.261 RESID 145 (G): C 171.300 171.300 171.831 -0.531 RESID 145 (G): CA 46.000 46.000 44.409 1.591 RESID 145 (G): H 8.400 8.400 8.537 -0.137 RESID 146 (Y): N 119.200 119.200 116.703 2.497 RESID 146 (Y): C 172.400 172.400 174.205 -1.805 RESID 146 (Y): CA 55.000 55.000 55.556 -0.556 RESID 146 (Y): CB 42.900 42.900 41.611 1.289 RESID 146 (Y): H 8.040 8.040 8.333 -0.293 RESID 147 (R): N 125.800 125.800 126.193 -0.393 RESID 147 (R): C 174.200 174.200 175.045 -0.845 RESID 147 (R): CA 53.100 53.100 55.286 -2.186 RESID 147 (R): CB 32.400 32.400 32.283 0.117 RESID 147 (R): H 7.720 7.720 8.653 -0.933 N HA C CA CB H RESID 3 (S): 0.882 ----- 2.320 -0.905 -1.858 0.241 RESID 4 (T): 1.440 ----- 1.186 0.429 -0.621 0.490 RESID 5 (V): 3.341 ----- -0.613 -1.677 0.389 0.720 RESID 6 (T): -7.266 ----- -0.689 -3.018 -1.845 0.574 RESID 7 (G): -4.638 ----- 0.422 0.041 ----- 0.114 RESID 8 (G): -1.528 ----- 1.071 0.603 ----- 0.897 RESID 9 (Y): 2.392 ----- -1.678 0.345 -2.132 -0.006 RESID 10 (A): 3.942 ----- -1.276 -2.068 -0.805 -2.037 RESID 11 (Q): -1.041 ----- 0.104 -0.604 -0.693 -0.034 RESID 12 (S): 5.367 ----- -0.809 -0.425 -2.100 0.405 RESID 13 (D): -0.704 ----- 0.009 -0.752 -2.372 0.425 RESID 14 (A): 1.710 ----- -0.033 -0.547 -0.465 0.469 RESID 15 (Q): -3.576 ----- -0.161 0.815 -1.912 -0.064 RESID 16 (G): -1.218 ----- 1.249 -0.199 ----- -0.265 RESID 17 (Q): -0.133 ----- 1.252 0.539 -2.221 0.199 RESID 18 (M): -4.127 ----- -0.178 0.094 -0.081 -0.132 RESID 19 (N): -4.690 ----- 1.567 -0.857 -1.743 -0.333 RESID 20 (K): -0.284 ----- 2.001 0.751 -3.828 -0.036 RESID 21 (M): 0.200 ----- -0.321 1.430 -2.127 0.155 RESID 22 (G): 2.642 ----- 2.439 -0.734 ----- -0.023 RESID 23 (G): -0.353 ----- 0.477 1.201 ----- -0.222 RESID 24 (F): 6.042 ----- -3.607 -0.193 0.371 1.172 RESID 25 (N): 1.372 ----- -1.803 -1.704 -0.261 -0.138 RESID 26 (L): 9.978 ----- -0.671 -0.478 1.118 1.230 RESID 27 (K): -2.876 ----- -0.493 0.279 -0.125 0.444 RESID 28 (Y): -3.622 ----- -1.618 -0.753 -0.979 -0.022 RESID 29 (R): 3.854 ----- -1.237 -1.396 -0.535 0.774 RESID 30 (Y): 1.797 ----- 0.915 -0.314 -0.229 0.635 RESID 31 (E): 3.445 ----- -0.535 -0.027 -1.854 0.197 RESID 32 (E): -0.565 ----- 0.570 -1.578 -1.415 0.474 RESID 33 (D): -1.811 ----- -0.234 -1.225 -1.168 -0.165 RESID 34 (N): -1.722 ----- -0.904 -0.153 -2.223 0.121 RESID 35 (S): -3.053 ----- ----- -2.817 0.106 -0.606 RESID 36 (P): ----- ----- ----- -0.005 -0.911 ----- RESID 37 (L): -0.630 ----- -0.260 -0.485 -2.096 -0.244 RESID 38 (G): 2.914 ----- 0.206 -0.171 ----- 0.758 RESID 39 (V): -10.874 ----- -2.345 -0.633 0.413 -0.190 RESID 40 (I): -0.433 ----- -2.662 -0.424 3.154 0.756 RESID 41 (G): -1.203 ----- -0.574 -0.997 ----- 0.634 RESID 42 (S): -2.878 ----- -0.768 -0.421 -3.324 1.296 RESID 43 (F): 3.952 ----- -2.808 -0.833 0.912 0.899 RESID 44 (T): 6.356 ----- -1.715 -1.139 -1.442 -0.025 RESID 45 (Y): -4.012 ----- 0.148 -0.424 -0.722 -0.327 RESID 46 (T): -2.783 ----- -1.174 -1.511 -0.428 0.348 RESID 47 (E): -11.240 ----- ----- 0.056 -1.938 -0.527 RESID 48 (K): ----- ----- ----- -0.140 ----- ----- RESID 49 (S): 2.536 ----- 0.292 0.248 -1.097 0.243 RESID 50 (R): 0.470 ----- 0.533 0.173 -1.658 0.125 RESID 51 (T): -4.633 ----- -0.081 -1.753 -0.264 -0.172 RESID 52 (A): -1.938 ----- 1.323 -0.195 -0.811 -0.031 RESID 53 (S): -1.841 ----- -0.809 -0.522 -1.221 -0.528 RESID 54 (S): -0.759 ----- -0.883 -1.195 -0.866 -0.415 RESID 55 (G): 2.000 ----- -0.644 -0.058 ----- -0.265 RESID 56 (D): -0.580 ----- -0.063 -0.442 -0.789 0.108 RESID 57 (Y): -1.172 ----- 1.087 -0.513 -2.574 -0.311 RESID 58 (N): -4.514 ----- 0.142 0.172 -1.194 -0.037 RESID 59 (K): -3.192 ----- -3.460 -0.260 0.789 -0.488 RESID 60 (N): -2.955 ----- 1.282 -0.540 -1.853 -0.393 RESID 61 (Q): -3.764 ----- -0.588 -0.215 1.394 0.115 RESID 62 (Y): 3.122 ----- -2.896 0.466 -2.370 0.445 RESID 63 (Y): 2.443 ----- -1.277 -1.382 -0.776 -0.571 RESID 64 (G): -3.281 ----- 1.895 -0.003 ----- -0.240 RESID 65 (I): 2.953 ----- -0.270 1.005 -0.152 0.573 RESID 66 (T): -6.422 ----- 0.168 -1.588 1.495 0.770 RESID 67 (A): -5.929 ----- 1.545 0.940 -0.655 0.767 RESID 68 (G): -2.394 ----- ----- 2.042 ----- 0.789 RESID 69 (P): ----- ----- ----- -0.933 -0.293 ----- RESID 70 (A): -0.259 ----- -0.127 -1.684 -1.855 0.048 RESID 71 (Y): 5.415 ----- -0.992 -1.676 -0.881 0.874 RESID 72 (R): 4.513 ----- -2.057 0.422 -1.497 -0.056 RESID 73 (I): 1.271 ----- -0.504 -0.572 ----- -0.604 RESID 74 (N): -1.348 ----- 0.761 -0.406 -2.945 0.353 RESID 75 (D): -6.266 ----- -0.490 -0.056 -1.937 -0.287 RESID 76 (W): -2.843 ----- 1.530 -0.010 ----- 0.767 RESID 77 (A): 2.323 ----- -0.702 -0.934 3.868 -1.267 RESID 78 (S): -2.962 ----- 2.452 0.534 -1.284 0.125 RESID 79 (I): 4.010 ----- -1.779 -1.536 -0.205 0.637 RESID 80 (Y): -0.363 ----- -0.873 -0.255 -0.383 -0.346 RESID 81 (G): -1.549 ----- -1.511 -0.251 ----- -0.297 RESID 82 (V): -7.200 ----- 0.175 -0.952 -0.572 -0.362 RESID 83 (V): -3.723 ----- -0.057 -0.583 ----- 0.509 RESID 84 (G): -0.283 ----- -0.734 0.970 ----- 0.610 RESID 85 (V): 3.015 ----- -2.078 -0.575 0.509 0.543 RESID 86 (G): 0.670 ----- -0.057 -0.739 ----- 0.633 RESID 87 (Y): 0.524 ----- -1.242 -0.489 -0.014 0.335 RESID 88 (G): 3.107 ----- 2.732 0.830 ----- -0.807 RESID 89 (K): -15.599 ----- ----- -0.877 ----- 0.587 RESID 90 (F): ----- ----- ----- -0.263 ----- ----- RESID 91 (Q): -0.678 ----- 0.633 -0.254 -0.392 -0.369 RESID 92 (T): -2.260 ----- 0.201 -0.137 -2.076 0.200 RESID 93 (T): 2.146 ----- 0.722 -0.680 -0.531 -0.297 RESID 94 (E): -1.554 ----- 1.017 0.536 -1.166 -0.119 RESID 95 (Y): -0.836 ----- ----- -0.078 -0.407 -0.476 RESID 96 (P): ----- ----- ----- 0.603 -1.475 ----- RESID 97 (T): -7.321 ----- 0.686 -0.829 -0.952 -0.533 RESID 98 (Y): -3.984 ----- 1.171 -0.706 -3.099 -0.336 RESID 99 (K): 0.323 ----- -0.652 -0.155 -1.761 0.171 RESID 101 (D): 5.313 ----- 0.309 1.113 -2.078 -0.036 RESID 102 (T): 1.764 ----- -1.648 -2.764 0.188 0.038 RESID 104 (D): -0.532 ----- -1.904 -0.124 0.215 0.177 RESID 105 (Y): -3.434 ----- 1.795 0.366 -0.826 -0.083 RESID 106 (G): 0.098 ----- 0.565 -0.297 ----- 0.878 RESID 107 (F): 2.771 ----- 0.523 0.949 -2.842 0.598 RESID 108 (S): 5.989 ----- -1.202 -1.536 -0.445 -0.546 RESID 109 (Y): -2.989 ----- -1.930 -1.111 -3.409 -0.111 RESID 110 (G): -1.244 ----- 0.139 0.704 ----- 0.367 RESID 111 (A): -0.945 ----- -0.090 0.162 -0.625 0.994 RESID 112 (G): 0.163 ----- -1.827 0.549 ----- 0.048 RESID 113 (L): -3.918 ----- -0.376 -1.822 -0.535 0.264 RESID 114 (Q): -5.992 ----- 2.100 -0.987 0.673 -0.615 RESID 115 (F): -0.185 ----- 2.009 -1.670 -0.031 0.733 RESID 116 (N): -5.604 ----- ----- 0.299 0.190 1.291 RESID 117 (P): ----- ----- ----- 1.347 ----- ----- RESID 118 (M): -5.875 ----- -6.292 -3.574 3.170 -1.022 RESID 119 (E): 1.186 ----- 0.709 1.984 -1.828 0.885 RESID 120 (N): -5.869 ----- 0.151 -0.453 -0.428 -0.275 RESID 121 (V): 4.431 ----- 0.146 0.901 0.345 0.298 RESID 122 (A): 2.671 ----- -0.998 -0.543 0.589 -0.229 RESID 123 (L): 2.057 ----- -1.284 -0.055 -1.445 0.465 RESID 124 (D): 6.293 ----- -2.897 1.304 3.624 -0.224 RESID 125 (F): -2.101 ----- 0.331 -1.619 -0.238 0.126 RESID 126 (S): -3.540 ----- -0.556 1.386 0.698 1.718 RESID 127 (Y): -4.716 ----- 0.125 -0.267 2.739 0.716 RESID 128 (E): 4.746 ----- -3.345 -1.035 0.047 0.390 RESID 129 (Q): 3.902 ----- -1.431 -1.697 -2.110 0.577 RESID 130 (S): 0.389 ----- 0.935 -1.308 -0.627 -0.325 RESID 131 (R): 0.671 ----- 0.357 -0.322 -2.448 -0.989 RESID 132 (I): 1.721 ----- -0.046 -1.448 -0.959 0.313 RESID 133 (R): -2.863 ----- ----- 0.387 -2.002 0.564 RESID 135 (V): 2.177 ----- 0.051 0.552 -0.687 0.749 RESID 136 (D): 0.024 ----- 0.092 1.065 -1.939 -0.033 RESID 137 (V): -2.001 ----- -0.138 -0.132 -2.194 0.352 RESID 138 (G): 3.548 ----- 0.178 0.260 ----- -0.358 RESID 139 (T): 2.623 ----- -1.145 -0.762 -2.030 0.302 RESID 140 (W): -3.120 ----- 1.473 -0.962 0.597 -0.116 RESID 141 (I): -5.782 ----- 1.726 0.539 -1.269 1.454 RESID 142 (A): -2.195 ----- 0.059 -0.388 -1.516 -0.128 RESID 143 (G): 0.281 ----- 0.216 0.332 ----- 0.842 RESID 144 (V): -4.940 ----- -1.343 -2.908 -1.013 0.061 RESID 145 (G): -4.261 ----- -0.531 1.591 ----- -0.137 RESID 146 (Y): 2.497 ----- -1.805 -0.556 1.289 -0.293 RESID 147 (R): -0.393 ----- -0.845 -2.186 0.117 -0.933 DATA CS_STAT_INFO N RMS: 3.879 ppm Count: 137 Average Difference: 0.716 +/- 3.826 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.414 ppm Count: 130 Average Difference: 0.270 +/- 1.394 ppm DATA CS_STAT_INFO CA RMS: 1.062 ppm Count: 143 Average Difference: 0.380 +/- 0.995 ppm DATA CS_STAT_INFO CB RMS: 1.584 ppm Count: 116 Average Difference: 0.761 +/- 1.396 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 137 Average Difference: -0.136 +/- 0.563 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (T): N 112.900 112.900 116.581 -3.681 RESID 2 (T): C 173.400 173.400 173.920 -0.520 RESID 2 (T): CA 60.600 60.600 61.303 -0.703 RESID 2 (T): CB 71.600 71.600 70.898 0.702 RESID 2 (T): H 8.280 8.280 8.372 -0.092 RESID 3 (S): N 120.900 120.900 119.580 1.320 RESID 3 (S): C 175.500 175.500 173.522 1.978 RESID 3 (S): CA 56.500 56.500 57.020 -0.520 RESID 3 (S): CB 65.000 65.000 66.231 -1.231 RESID 3 (S): H 8.860 8.860 8.520 0.340 RESID 4 (T): N 116.800 116.800 118.719 -1.919 RESID 4 (T): C 174.500 174.500 173.303 1.197 RESID 4 (T): CA 60.900 60.900 61.609 -0.709 RESID 4 (T): CB 70.200 70.200 71.240 -1.040 RESID 4 (T): H 8.550 8.550 7.954 0.596 RESID 5 (V): N 128.800 128.800 126.977 1.823 RESID 5 (V): C 174.500 174.500 174.862 -0.362 RESID 5 (V): CA 59.300 59.300 60.167 -0.868 RESID 5 (V): CB 33.500 33.500 33.082 0.418 RESID 5 (V): H 8.590 8.590 8.021 0.569 RESID 6 (T): N 115.300 115.300 117.333 -2.033 RESID 6 (T): C 172.800 172.800 173.500 -0.700 RESID 6 (T): CA 58.300 58.300 59.445 -1.145 RESID 6 (T): CB 70.500 70.500 72.078 -1.578 RESID 6 (T): H 8.700 8.700 7.889 0.811 RESID 7 (G): N 105.800 105.800 106.796 -0.996 RESID 7 (G): C 172.300 172.300 171.863 0.437 RESID 7 (G): CA 44.100 44.100 44.153 -0.053 RESID 7 (G): H 8.610 8.610 8.277 0.333 RESID 8 (G): N 106.400 106.400 107.634 -1.234 RESID 8 (G): C 172.900 172.900 171.744 1.156 RESID 8 (G): CA 45.500 45.500 44.691 0.809 RESID 8 (G): H 9.000 9.000 8.028 0.972 RESID 9 (Y): N 121.000 121.000 118.546 2.454 RESID 9 (Y): C 172.500 172.500 174.011 -1.511 RESID 9 (Y): CA 56.800 56.800 56.114 0.686 RESID 9 (Y): CB 40.500 40.500 41.989 -1.489 RESID 9 (Y): H 8.190 8.190 7.946 0.244 RESID 10 (A): N 126.600 126.600 122.530 4.070 RESID 10 (A): C 174.200 174.200 175.314 -1.114 RESID 10 (A): CA 48.200 48.200 50.363 -2.163 RESID 10 (A): CB 22.200 22.200 22.740 -0.540 RESID 10 (A): H 6.970 6.970 8.606 -1.636 RESID 11 (Q): N 119.300 119.300 120.816 -1.516 RESID 11 (Q): C 175.300 175.300 175.104 0.196 RESID 11 (Q): CA 53.700 53.700 54.185 -0.485 RESID 11 (Q): CB 32.500 32.500 33.027 -0.527 RESID 11 (Q): H 8.290 8.290 8.186 0.104 RESID 12 (S): N 124.100 124.100 118.348 5.752 RESID 12 (S): C 172.500 172.500 173.436 -0.936 RESID 12 (S): CA 56.900 56.900 56.587 0.313 RESID 12 (S): CB 63.600 63.600 65.881 -2.281 RESID 12 (S): H 9.220 9.220 8.745 0.475 RESID 13 (D): N 123.900 123.900 121.073 2.827 RESID 13 (D): C 174.600 174.600 174.227 0.373 RESID 13 (D): CA 52.500 52.500 52.593 -0.093 RESID 13 (D): CB 41.900 41.900 42.509 -0.609 RESID 13 (D): H 9.080 9.080 8.605 0.475 RESID 14 (A): N 127.700 127.700 124.425 3.275 RESID 14 (A): C 176.000 176.000 176.887 -0.887 RESID 14 (A): CA 49.800 49.800 50.573 -0.773 RESID 14 (A): CB 19.400 19.400 20.585 -1.185 RESID 14 (A): H 8.550 8.550 8.346 0.204 RESID 15 (Q): N 122.400 122.400 125.944 -3.544 RESID 15 (Q): C 176.500 176.500 176.609 -0.109 RESID 15 (Q): CA 56.800 56.800 56.207 0.593 RESID 15 (Q): CB 27.900 27.900 29.500 -1.600 RESID 15 (Q): H 8.310 8.310 8.368 -0.058 RESID 16 (G): N 112.200 112.200 114.009 -1.809 RESID 16 (G): C 174.400 174.400 173.616 0.784 RESID 16 (G): CA 44.900 44.900 45.047 -0.147 RESID 16 (G): H 8.590 8.590 8.777 -0.187 RESID 17 (Q): N 119.300 119.300 120.545 -1.245 RESID 17 (Q): C 176.100 176.100 175.074 1.026 RESID 17 (Q): CA 54.600 54.600 54.750 -0.150 RESID 17 (Q): CB 28.400 28.400 30.824 -2.424 RESID 17 (Q): H 8.080 8.080 7.581 0.499 RESID 18 (M): N 119.800 119.800 122.192 -2.392 RESID 18 (M): C 175.400 175.400 175.558 -0.158 RESID 18 (M): CA 55.700 55.700 55.434 0.266 RESID 18 (M): CB 31.800 31.800 33.937 -2.137 RESID 18 (M): H 8.370 8.370 8.426 -0.056 RESID 19 (N): N 117.900 117.900 116.165 1.735 RESID 19 (N): C 174.400 174.400 173.862 0.538 RESID 19 (N): CA 52.300 52.300 53.480 -1.180 RESID 19 (N): CB 39.400 39.400 38.779 0.621 RESID 19 (N): H 7.990 7.990 8.535 -0.545 RESID 20 (K): N 120.800 120.800 120.193 0.607 RESID 20 (K): C 176.300 176.300 176.256 0.044 RESID 20 (K): CA 55.700 55.700 56.015 -0.315 RESID 20 (K): CB 31.900 31.900 33.719 -1.819 RESID 20 (K): H 8.340 8.340 8.208 0.132 RESID 21 (M): N 120.000 120.000 118.617 1.383 RESID 21 (M): C 175.000 175.000 175.534 -0.534 RESID 21 (M): CA 54.500 54.500 54.390 0.110 RESID 21 (M): CB 34.600 34.600 36.649 -2.049 RESID 21 (M): H 8.480 8.480 8.130 0.350 RESID 22 (G): N 110.900 110.900 108.130 2.770 RESID 22 (G): C 175.000 175.000 172.227 2.773 RESID 22 (G): CA 43.600 43.600 44.133 -0.534 RESID 22 (G): H 8.370 8.370 8.235 0.135 RESID 23 (G): N 110.600 110.600 109.583 1.017 RESID 23 (G): C 172.400 172.400 171.643 0.757 RESID 23 (G): CA 45.900 45.900 44.545 1.355 RESID 23 (G): H 8.200 8.200 8.114 0.086 RESID 24 (F): N 121.900 121.900 116.630 5.270 RESID 24 (F): C 169.600 169.600 174.328 -4.728 RESID 24 (F): CA 54.600 54.600 56.425 -1.825 RESID 24 (F): CB 43.000 43.000 43.252 -0.252 RESID 24 (F): H 9.310 9.310 8.449 0.861 RESID 25 (N): N 117.900 117.900 119.425 -1.525 RESID 25 (N): C 172.100 172.100 173.473 -1.373 RESID 25 (N): CA 50.600 50.600 52.256 -1.656 RESID 25 (N): CB 42.100 42.100 42.627 -0.527 RESID 25 (N): H 8.390 8.390 8.616 -0.226 RESID 26 (L): N 125.500 125.500 125.792 -0.292 RESID 26 (L): C 175.400 175.400 174.586 0.814 RESID 26 (L): CA 53.100 53.100 53.794 -0.695 RESID 26 (L): CB 46.200 46.200 46.303 -0.103 RESID 26 (L): H 9.260 9.260 8.316 0.944 RESID 27 (K): N 117.600 117.600 123.693 -6.093 RESID 27 (K): C 174.700 174.700 175.153 -0.453 RESID 27 (K): CA 55.000 55.000 54.384 0.616 RESID 27 (K): CB 36.300 36.300 36.361 -0.061 RESID 27 (K): H 8.770 8.770 7.768 1.002 RESID 28 (Y): N 120.700 120.700 120.712 -0.012 RESID 28 (Y): C 172.300 172.300 175.078 -2.778 RESID 28 (Y): CA 55.700 55.700 56.476 -0.776 RESID 28 (Y): CB 41.600 41.600 42.014 -0.414 RESID 28 (Y): H 8.330 8.330 8.389 -0.059 RESID 29 (R): N 129.600 129.600 120.145 9.455 RESID 29 (R): C 172.500 172.500 174.895 -2.395 RESID 29 (R): CA 52.700 52.700 54.391 -1.691 RESID 29 (R): CB 33.900 33.900 34.313 -0.413 RESID 29 (R): H 8.700 8.700 8.079 0.621 RESID 30 (Y): N 126.300 126.300 121.590 4.710 RESID 30 (Y): C 174.800 174.800 174.731 0.069 RESID 30 (Y): CA 56.500 56.500 57.007 -0.506 RESID 30 (Y): CB 42.000 42.000 41.834 0.166 RESID 30 (Y): H 8.820 8.820 8.098 0.722 RESID 31 (E): N 128.000 128.000 121.420 6.580 RESID 31 (E): C 174.200 174.200 175.018 -0.818 RESID 31 (E): CA 54.500 54.500 54.421 0.079 RESID 31 (E): CB 31.900 31.900 33.851 -1.951 RESID 31 (E): H 8.190 8.190 8.779 -0.589 RESID 32 (E): N 121.200 121.200 124.583 -3.383 RESID 32 (E): C 176.600 176.600 176.363 0.237 RESID 32 (E): CA 54.100 54.100 55.886 -1.786 RESID 32 (E): CB 29.900 29.900 31.034 -1.134 RESID 32 (E): H 8.990 8.990 8.801 0.189 RESID 33 (D): N 120.900 120.900 123.264 -2.364 RESID 33 (D): C 176.700 176.700 176.857 -0.157 RESID 33 (D): CA 55.400 55.400 56.328 -0.928 RESID 33 (D): CB 39.800 39.800 40.763 -0.963 RESID 33 (D): H 8.510 8.510 8.833 -0.323 RESID 34 (N): N 114.600 114.600 116.315 -1.715 RESID 34 (N): C 174.100 174.100 175.324 -1.224 RESID 34 (N): CA 53.100 53.100 53.486 -0.386 RESID 34 (N): CB 37.400 37.400 39.416 -2.016 RESID 34 (N): H 8.370 8.370 8.216 0.154 RESID 35 (S): N 112.400 112.400 114.462 -2.062 RESID 35 (S): CA 54.000 54.000 55.891 -1.891 RESID 35 (S): CB 64.400 64.400 64.001 0.399 RESID 35 (S): H 7.140 7.140 7.954 -0.814 RESID 36 (P): CA 62.900 62.900 62.800 0.100 RESID 36 (P): CB 31.200 31.200 32.286 -1.086 RESID 37 (L): N 122.800 122.800 122.394 0.406 RESID 37 (L): C 176.200 176.200 176.747 -0.547 RESID 37 (L): CA 53.500 53.500 53.564 -0.064 RESID 37 (L): CB 43.100 43.100 44.792 -1.692 RESID 37 (L): H 7.840 7.840 8.075 -0.235 RESID 38 (G): N 116.500 116.500 110.801 5.699 RESID 38 (G): C 172.700 172.700 173.119 -0.419 RESID 38 (G): CA 44.300 44.300 44.687 -0.387 RESID 38 (G): H 8.970 8.970 8.569 0.401 RESID 39 (V): N 116.200 116.200 126.303 -10.103 RESID 39 (V): C 171.700 171.700 174.262 -2.562 RESID 39 (V): CA 58.700 58.700 60.585 -1.885 RESID 39 (V): CB 35.400 35.400 34.544 0.856 RESID 39 (V): H 7.880 7.880 7.759 0.121 RESID 40 (I): N 124.500 124.500 127.109 -2.609 RESID 40 (I): C 171.600 171.600 173.971 -2.371 RESID 40 (I): CA 58.200 58.200 58.604 -0.404 RESID 40 (I): CB 43.700 43.700 41.776 1.923 RESID 40 (I): H 9.050 9.050 8.362 0.688 RESID 41 (G): N 111.400 111.400 115.192 -3.792 RESID 41 (G): C 171.900 171.900 172.598 -0.698 RESID 41 (G): CA 42.800 42.800 44.115 -1.315 RESID 41 (G): H 8.850 8.850 8.517 0.333 RESID 42 (S): N 116.500 116.500 120.670 -4.170 RESID 42 (S): C 171.900 171.900 172.873 -0.973 RESID 42 (S): CA 55.900 55.900 57.245 -1.345 RESID 42 (S): CB 62.300 62.300 66.729 -4.429 RESID 42 (S): H 9.080 9.080 8.207 0.873 RESID 43 (F): N 128.900 128.900 126.419 2.481 RESID 43 (F): C 172.600 172.600 174.076 -1.476 RESID 43 (F): CA 55.800 55.800 56.583 -0.783 RESID 43 (F): CB 42.700 42.700 42.843 -0.143 RESID 43 (F): H 9.170 9.170 8.910 0.260 RESID 44 (T): N 126.300 126.300 124.477 1.823 RESID 44 (T): C 171.100 171.100 172.415 -1.315 RESID 44 (T): CA 60.000 60.000 59.519 0.481 RESID 44 (T): CB 69.700 69.700 70.973 -1.273 RESID 44 (T): H 8.710 8.710 8.155 0.555 RESID 45 (Y): N 125.400 125.400 129.755 -4.355 RESID 45 (Y): C 173.800 173.800 173.814 -0.014 RESID 45 (Y): CA 55.400 55.400 56.273 -0.873 RESID 45 (Y): CB 40.700 40.700 42.336 -1.636 RESID 45 (Y): H 8.080 8.080 8.766 -0.686 RESID 46 (T): N 117.200 117.200 119.616 -2.416 RESID 46 (T): C 171.600 171.600 173.535 -1.935 RESID 46 (T): CA 58.500 58.500 59.588 -1.088 RESID 46 (T): CB 71.100 71.100 71.975 -0.875 RESID 46 (T): H 8.500 8.500 8.743 -0.243 RESID 47 (E): N 111.600 111.600 120.382 -8.782 RESID 47 (E): CA 54.100 54.100 54.796 -0.696 RESID 47 (E): CB 32.100 32.100 34.584 -2.483 RESID 47 (E): H 8.130 8.130 8.654 -0.524 RESID 48 (K): CA 55.900 55.900 55.785 0.115 RESID 49 (S): N 123.300 123.300 120.867 2.433 RESID 49 (S): C 174.100 174.100 173.983 0.117 RESID 49 (S): CA 58.000 58.000 57.753 0.247 RESID 49 (S): CB 63.700 63.700 64.026 -0.326 RESID 49 (S): H 8.880 8.880 8.693 0.187 RESID 50 (R): N 123.700 123.700 125.129 -1.429 RESID 50 (R): C 176.100 176.100 174.600 1.500 RESID 50 (R): CA 55.900 55.900 55.027 0.873 RESID 50 (R): CB 30.600 30.600 32.087 -1.487 RESID 50 (R): H 8.530 8.530 8.344 0.186 RESID 51 (T): N 115.100 115.100 116.401 -1.301 RESID 51 (T): C 174.400 174.400 173.626 0.774 RESID 51 (T): CA 61.100 61.100 61.813 -0.713 RESID 51 (T): CB 69.200 69.200 69.959 -0.759 RESID 51 (T): H 8.200 8.200 8.338 -0.138 RESID 52 (A): N 126.300 126.300 127.641 -1.341 RESID 52 (A): C 178.100 178.100 178.306 -0.206 RESID 52 (A): CA 52.000 52.000 51.135 0.865 RESID 52 (A): CB 18.800 18.800 21.019 -2.219 RESID 52 (A): H 8.400 8.400 8.293 0.107 RESID 53 (S): N 115.000 115.000 117.169 -2.169 RESID 53 (S): C 174.800 174.800 176.149 -1.349 RESID 53 (S): CA 58.500 58.500 60.434 -1.934 RESID 53 (S): CB 62.500 62.500 63.331 -0.831 RESID 53 (S): H 8.260 8.260 8.771 -0.511 RESID 54 (S): N 116.700 116.700 115.039 1.661 RESID 54 (S): C 175.000 175.000 174.904 0.096 RESID 54 (S): CA 58.300 58.300 59.047 -0.748 RESID 54 (S): CB 62.700 62.700 63.366 -0.666 RESID 54 (S): H 8.020 8.020 7.902 0.118 RESID 55 (G): N 110.700 110.700 108.790 1.910 RESID 55 (G): C 173.700 173.700 172.785 0.915 RESID 55 (G): CA 44.700 44.700 44.620 0.080 RESID 55 (G): H 8.180 8.180 7.481 0.699 RESID 56 (D): N 120.500 120.500 119.545 0.955 RESID 56 (D): C 175.500 175.500 175.244 0.256 RESID 56 (D): CA 53.700 53.700 53.642 0.058 RESID 56 (D): CB 40.500 40.500 41.172 -0.672 RESID 56 (D): H 7.840 7.840 7.864 -0.024 RESID 57 (Y): N 120.800 120.800 125.373 -4.573 RESID 57 (Y): C 175.500 175.500 175.289 0.211 RESID 57 (Y): CA 57.100 57.100 57.707 -0.607 RESID 57 (Y): CB 37.900 37.900 39.918 -2.018 RESID 57 (Y): H 8.070 8.070 8.390 -0.320 RESID 58 (N): N 121.200 121.200 120.814 0.386 RESID 58 (N): C 173.900 173.900 173.773 0.127 RESID 58 (N): CA 52.500 52.500 52.337 0.162 RESID 58 (N): CB 39.100 39.100 40.509 -1.409 RESID 58 (N): H 8.190 8.190 8.601 -0.411 RESID 59 (K): N 120.700 120.700 120.871 -0.171 RESID 59 (K): C 171.600 171.600 174.716 -3.116 RESID 59 (K): CA 55.200 55.200 56.393 -1.193 RESID 59 (K): CB 33.800 33.800 34.512 -0.712 RESID 59 (K): H 8.110 8.110 8.612 -0.502 RESID 60 (N): N 122.100 122.100 124.544 -2.444 RESID 60 (N): C 175.200 175.200 173.773 1.427 RESID 60 (N): CA 51.800 51.800 52.116 -0.316 RESID 60 (N): CB 39.800 39.800 41.909 -2.109 RESID 60 (N): H 8.270 8.270 8.822 -0.552 RESID 61 (Q): N 119.800 119.800 122.264 -2.464 RESID 61 (Q): C 173.400 173.400 173.083 0.317 RESID 61 (Q): CA 54.400 54.400 54.199 0.201 RESID 61 (Q): CB 34.900 34.900 32.977 1.923 RESID 61 (Q): H 8.470 8.470 8.618 -0.148 RESID 62 (Y): N 122.900 122.900 123.283 -0.383 RESID 62 (Y): C 171.500 171.500 173.368 -1.868 RESID 62 (Y): CA 56.400 56.400 56.000 0.400 RESID 62 (Y): CB 39.800 39.800 42.320 -2.520 RESID 62 (Y): H 8.550 8.550 8.078 0.472 RESID 63 (Y): N 123.100 123.100 123.067 0.033 RESID 63 (Y): C 174.000 174.000 173.153 0.847 RESID 63 (Y): CA 54.300 54.300 54.331 -0.031 RESID 63 (Y): CB 41.400 41.400 41.801 -0.401 RESID 63 (Y): H 8.270 8.270 7.801 0.469 RESID 64 (G): N 106.200 106.200 108.034 -1.834 RESID 64 (G): C 174.200 174.200 172.032 2.168 RESID 64 (G): CA 44.200 44.200 44.046 0.154 RESID 64 (G): H 8.580 8.580 8.287 0.293 RESID 65 (I): N 127.900 127.900 124.825 3.075 RESID 65 (I): C 174.400 174.400 175.297 -0.897 RESID 65 (I): CA 59.700 59.700 58.454 1.246 RESID 65 (I): CB 39.300 39.300 39.202 0.098 RESID 65 (I): H 8.940 8.940 8.298 0.642 RESID 66 (T): N 115.300 115.300 117.834 -2.534 RESID 66 (T): C 172.500 172.500 173.094 -0.594 RESID 66 (T): CA 58.400 58.400 59.719 -1.319 RESID 66 (T): CB 72.900 72.900 72.175 0.725 RESID 66 (T): H 8.750 8.750 8.320 0.430 RESID 67 (A): N 119.100 119.100 121.771 -2.671 RESID 67 (A): C 176.500 176.500 175.324 1.176 RESID 67 (A): CA 51.400 51.400 51.207 0.193 RESID 67 (A): CB 22.100 22.100 22.706 -0.606 RESID 67 (A): H 9.240 9.240 8.574 0.666 RESID 68 (G): N 104.300 104.300 107.253 -2.953 RESID 68 (G): CA 45.600 45.600 43.574 2.026 RESID 68 (G): H 8.830 8.830 8.158 0.672 RESID 69 (P): CA 61.000 61.000 62.026 -1.026 RESID 69 (P): CB 32.600 32.600 32.967 -0.367 RESID 70 (A): N 120.000 120.000 120.687 -0.687 RESID 70 (A): C 175.200 175.200 176.004 -0.804 RESID 70 (A): CA 49.300 49.300 50.603 -1.303 RESID 70 (A): CB 20.800 20.800 22.554 -1.754 RESID 70 (A): H 7.760 7.760 7.801 -0.041 RESID 71 (Y): N 125.400 125.400 120.295 5.105 RESID 71 (Y): C 173.900 173.900 175.239 -1.339 RESID 71 (Y): CA 55.700 55.700 57.397 -1.696 RESID 71 (Y): CB 41.500 41.500 42.127 -0.627 RESID 71 (Y): H 9.640 9.640 9.109 0.531 RESID 72 (R): N 131.000 131.000 125.189 5.811 RESID 72 (R): C 173.900 173.900 175.408 -1.508 RESID 72 (R): CA 55.700 55.700 55.716 -0.016 RESID 72 (R): CB 29.300 29.300 31.053 -1.753 RESID 72 (R): H 8.780 8.780 8.826 -0.046 RESID 73 (I): N 129.200 129.200 126.615 2.585 RESID 73 (I): C 176.200 176.200 175.561 0.639 RESID 73 (I): CA 62.500 62.500 59.910 2.590 RESID 73 (I): H 8.380 8.380 8.528 -0.148 RESID 74 (N): N 114.600 114.600 119.587 -4.987 RESID 74 (N): C 174.600 174.600 175.172 -0.572 RESID 74 (N): CA 51.600 51.600 54.621 -3.021 RESID 74 (N): CB 36.700 36.700 38.435 -1.735 RESID 74 (N): H 7.870 7.870 8.425 -0.555 RESID 75 (D): N 113.700 113.700 119.166 -5.466 RESID 75 (D): C 175.500 175.500 177.193 -1.693 RESID 75 (D): CA 56.400 56.400 53.503 2.897 RESID 75 (D): CB 39.500 39.500 41.963 -2.463 RESID 75 (D): H 8.270 8.270 7.916 0.354 RESID 76 (W): N 113.500 113.500 122.729 -9.229 RESID 76 (W): C 176.100 176.100 176.935 -0.835 RESID 76 (W): CA 55.500 55.500 58.410 -2.910 RESID 76 (W): H 7.960 7.960 8.199 -0.239 RESID 77 (A): N 124.400 124.400 121.098 3.302 RESID 77 (A): C 175.300 175.300 176.668 -1.368 RESID 77 (A): CA 51.600 51.600 52.223 -0.623 RESID 77 (A): CB 21.200 21.200 20.350 0.850 RESID 77 (A): H 7.670 7.670 8.178 -0.508 RESID 78 (S): N 113.500 113.500 115.899 -2.399 RESID 78 (S): C 176.100 176.100 173.757 2.343 RESID 78 (S): CA 57.000 57.000 57.177 -0.177 RESID 78 (S): CB 64.900 64.900 66.151 -1.251 RESID 78 (S): H 8.010 8.010 7.926 0.084 RESID 79 (I): N 120.000 120.000 117.860 2.140 RESID 79 (I): C 172.300 172.300 174.135 -1.835 RESID 79 (I): CA 58.000 58.000 59.293 -1.293 RESID 79 (I): CB 41.900 41.900 41.904 -0.003 RESID 79 (I): H 8.950 8.950 8.338 0.612 RESID 80 (Y): N 119.800 119.800 120.064 -0.264 RESID 80 (Y): C 172.900 172.900 173.824 -0.924 RESID 80 (Y): CA 55.500 55.500 55.990 -0.490 RESID 80 (Y): CB 40.900 40.900 41.336 -0.436 RESID 80 (Y): H 8.220 8.220 8.528 -0.308 RESID 81 (G): N 105.500 105.500 106.950 -1.450 RESID 81 (G): C 170.700 170.700 172.421 -1.721 RESID 81 (G): CA 43.800 43.800 44.265 -0.465 RESID 81 (G): H 7.970 7.970 8.320 -0.350 RESID 82 (V): N 110.800 110.800 117.152 -6.352 RESID 82 (V): C 174.200 174.200 174.381 -0.181 RESID 82 (V): CA 57.900 57.900 59.801 -1.901 RESID 82 (V): CB 35.100 35.100 35.628 -0.528 RESID 82 (V): H 8.430 8.430 8.924 -0.494 RESID 83 (V): N 112.800 112.800 120.331 -7.531 RESID 83 (V): C 174.500 174.500 175.357 -0.857 RESID 83 (V): CA 58.700 58.700 59.760 -1.060 RESID 83 (V): H 8.820 8.820 8.305 0.515 RESID 84 (G): N 108.200 108.200 110.099 -1.899 RESID 84 (G): C 171.200 171.200 171.731 -0.531 RESID 84 (G): CA 46.400 46.400 45.251 1.149 RESID 84 (G): H 8.450 8.450 8.151 0.299 RESID 85 (V): N 121.700 121.700 118.690 3.010 RESID 85 (V): C 172.400 172.400 174.290 -1.890 RESID 85 (V): CA 59.100 59.100 59.756 -0.656 RESID 85 (V): CB 35.600 35.600 35.453 0.146 RESID 85 (V): H 8.730 8.730 8.047 0.683 RESID 86 (G): N 113.200 113.200 111.669 1.531 RESID 86 (G): C 171.900 171.900 171.555 0.345 RESID 86 (G): CA 43.000 43.000 42.971 0.029 RESID 86 (G): H 8.850 8.850 8.123 0.727 RESID 87 (Y): N 122.800 122.800 120.350 2.450 RESID 87 (Y): C 173.600 173.600 174.688 -1.088 RESID 87 (Y): CA 55.400 55.400 55.244 0.156 RESID 87 (Y): CB 42.300 42.300 41.500 0.800 RESID 87 (Y): H 9.040 9.040 7.829 1.211 RESID 88 (G): N 111.800 111.800 109.862 1.938 RESID 88 (G): C 174.100 174.100 172.027 2.073 RESID 88 (G): CA 44.100 44.100 43.830 0.271 RESID 88 (G): H 7.890 7.890 8.678 -0.788 RESID 89 (K): N 106.400 106.400 124.561 -18.161 RESID 89 (K): CA 54.300 54.300 54.443 -0.143 RESID 89 (K): H 8.610 8.610 8.273 0.337 RESID 90 (F): CA 54.900 54.900 55.052 -0.152 RESID 91 (Q): N 121.600 121.600 120.878 0.722 RESID 91 (Q): C 175.900 175.900 176.064 -0.164 RESID 91 (Q): CA 55.000 55.000 54.605 0.395 RESID 91 (Q): CB 29.500 29.500 31.171 -1.671 RESID 91 (Q): H 8.270 8.270 8.621 -0.351 RESID 92 (T): N 116.500 116.500 115.729 0.771 RESID 92 (T): C 174.400 174.400 174.442 -0.042 RESID 92 (T): CA 60.600 60.600 61.067 -0.467 RESID 92 (T): CB 69.100 69.100 70.201 -1.101 RESID 92 (T): H 8.400 8.400 8.242 0.158 RESID 93 (T): N 115.600 115.600 116.905 -1.305 RESID 93 (T): C 174.400 174.400 173.662 0.738 RESID 93 (T): CA 61.300 61.300 62.277 -0.977 RESID 93 (T): CB 68.700 68.700 69.383 -0.683 RESID 93 (T): H 8.040 8.040 8.325 -0.285 RESID 94 (E): N 122.800 122.800 124.763 -1.963 RESID 94 (E): C 175.500 175.500 174.824 0.676 RESID 94 (E): CA 56.500 56.500 56.209 0.291 RESID 94 (E): CB 29.100 29.100 31.002 -1.902 RESID 94 (E): H 8.290 8.290 8.347 -0.057 RESID 95 (Y): N 119.700 119.700 121.891 -2.191 RESID 95 (Y): CA 55.100 55.100 56.112 -1.012 RESID 95 (Y): CB 37.600 37.600 38.359 -0.759 RESID 95 (Y): H 7.850 7.850 8.407 -0.557 RESID 96 (P): CA 63.400 63.400 63.265 0.135 RESID 96 (P): CB 30.900 30.900 32.036 -1.136 RESID 97 (T): N 112.000 112.000 118.688 -6.688 RESID 97 (T): C 174.100 174.100 173.445 0.655 RESID 97 (T): CA 61.600 61.600 61.119 0.481 RESID 97 (T): CB 68.800 68.800 70.760 -1.960 RESID 97 (T): H 7.880 7.880 7.864 0.016 RESID 98 (Y): N 121.600 121.600 122.519 -0.919 RESID 98 (Y): C 175.000 175.000 174.944 0.056 RESID 98 (Y): CA 57.200 57.200 56.895 0.305 RESID 98 (Y): CB 37.800 37.800 38.864 -1.064 RESID 98 (Y): H 7.940 7.940 8.448 -0.508 RESID 99 (K): N 122.800 122.800 125.176 -2.376 RESID 99 (K): C 175.800 175.800 176.692 -0.892 RESID 99 (K): CA 55.600 55.600 55.323 0.277 RESID 99 (K): CB 32.100 32.100 34.117 -2.017 RESID 99 (K): H 7.990 7.990 8.538 -0.548 RESID 101 (D): N 122.400 122.400 114.941 7.459 RESID 101 (D): C 175.900 175.900 175.358 0.542 RESID 101 (D): CA 53.700 53.700 53.679 0.021 RESID 101 (D): CB 40.700 40.700 43.269 -2.569 RESID 101 (D): H 8.360 8.360 8.001 0.359 RESID 102 (T): N 115.300 115.300 113.464 1.836 RESID 102 (T): C 173.600 173.600 174.790 -1.190 RESID 102 (T): CA 61.300 61.300 62.775 -1.475 RESID 102 (T): CB 69.200 69.200 70.121 -0.921 RESID 102 (T): H 8.270 8.270 8.602 -0.332 RESID 104 (D): N 121.400 121.400 125.640 -4.240 RESID 104 (D): C 172.900 172.900 174.292 -1.392 RESID 104 (D): CA 53.400 53.400 53.373 0.027 RESID 104 (D): CB 43.000 43.000 42.409 0.591 RESID 104 (D): H 8.140 8.140 7.939 0.201 RESID 105 (Y): N 116.000 116.000 123.701 -7.701 RESID 105 (Y): C 176.100 176.100 175.278 0.822 RESID 105 (Y): CA 55.800 55.800 56.186 -0.386 RESID 105 (Y): CB 41.200 41.200 41.473 -0.273 RESID 105 (Y): H 8.360 8.360 8.443 -0.083 RESID 106 (G): N 107.800 107.800 108.130 -0.330 RESID 106 (G): C 172.100 172.100 171.793 0.307 RESID 106 (G): CA 44.200 44.200 43.816 0.384 RESID 106 (G): H 9.030 9.030 8.140 0.890 RESID 107 (F): N 120.500 120.500 118.543 1.957 RESID 107 (F): C 175.300 175.300 174.452 0.848 RESID 107 (F): CA 57.300 57.300 56.303 0.997 RESID 107 (F): CB 40.000 40.000 43.045 -3.045 RESID 107 (F): H 8.720 8.720 8.171 0.549 RESID 108 (S): N 121.500 121.500 115.718 5.782 RESID 108 (S): C 171.500 171.500 172.565 -1.065 RESID 108 (S): CA 55.900 55.900 56.405 -0.505 RESID 108 (S): CB 65.500 65.500 65.416 0.084 RESID 108 (S): H 7.880 7.880 8.287 -0.407 RESID 109 (Y): N 117.900 117.900 123.027 -5.127 RESID 109 (Y): C 173.100 173.100 175.036 -1.936 RESID 109 (Y): CA 55.100 55.100 56.121 -1.021 RESID 109 (Y): CB 39.500 39.500 42.962 -3.462 RESID 109 (Y): H 8.510 8.510 8.545 -0.035 RESID 110 (G): N 105.900 105.900 107.668 -1.768 RESID 110 (G): C 171.400 171.400 171.601 -0.201 RESID 110 (G): CA 45.800 45.800 45.476 0.324 RESID 110 (G): H 8.810 8.810 8.616 0.194 RESID 111 (A): N 118.900 118.900 120.301 -1.401 RESID 111 (A): C 174.400 174.400 174.841 -0.441 RESID 111 (A): CA 50.700 50.700 50.509 0.191 RESID 111 (A): CB 21.800 21.800 22.728 -0.928 RESID 111 (A): H 8.140 8.140 7.896 0.243 RESID 112 (G): N 105.500 105.500 105.972 -0.472 RESID 112 (G): C 169.600 169.600 171.290 -1.690 RESID 112 (G): CA 44.900 44.900 44.060 0.840 RESID 112 (G): H 7.640 7.640 7.767 -0.127 RESID 113 (L): N 115.900 115.900 120.685 -4.785 RESID 113 (L): C 174.800 174.800 174.406 0.394 RESID 113 (L): CA 52.300 52.300 53.534 -1.234 RESID 113 (L): CB 46.200 46.200 46.531 -0.331 RESID 113 (L): H 8.830 8.830 8.708 0.122 RESID 114 (Q): N 115.500 115.500 125.348 -9.848 RESID 114 (Q): C 176.500 176.500 174.457 2.043 RESID 114 (Q): CA 53.400 53.400 54.266 -0.866 RESID 114 (Q): CB 32.900 32.900 31.573 1.327 RESID 114 (Q): H 7.780 7.780 8.472 -0.692 RESID 115 (F): N 126.100 126.100 126.266 -0.166 RESID 115 (F): C 175.300 175.300 173.456 1.844 RESID 115 (F): CA 54.800 54.800 56.413 -1.613 RESID 115 (F): CB 42.800 42.800 43.531 -0.731 RESID 115 (F): H 9.630 9.630 8.917 0.713 RESID 116 (N): N 119.800 119.800 123.668 -3.868 RESID 116 (N): CA 50.900 50.900 49.572 1.327 RESID 116 (N): CB 40.400 40.400 37.478 2.922 RESID 116 (N): H 9.430 9.430 8.021 1.409 RESID 117 (P): CA 63.700 63.700 64.550 -0.850 RESID 118 (M): N 110.600 110.600 115.272 -4.672 RESID 118 (M): C 170.200 170.200 177.202 -7.002 RESID 118 (M): CA 53.800 53.800 53.918 -0.118 RESID 118 (M): CB 35.600 35.600 35.974 -0.374 RESID 118 (M): H 7.240 7.240 7.588 -0.348 RESID 119 (E): N 120.000 120.000 120.958 -0.958 RESID 119 (E): C 176.500 176.500 176.917 -0.417 RESID 119 (E): CA 58.900 58.900 59.300 -0.400 RESID 119 (E): CB 28.200 28.200 29.667 -1.467 RESID 119 (E): H 8.950 8.950 8.826 0.124 RESID 120 (N): N 112.000 112.000 112.584 -0.584 RESID 120 (N): C 174.500 174.500 174.223 0.277 RESID 120 (N): CA 53.000 53.000 52.598 0.402 RESID 120 (N): CB 38.300 38.300 38.576 -0.276 RESID 120 (N): H 8.300 8.300 8.262 0.038 RESID 121 (V): N 118.000 118.000 120.025 -2.025 RESID 121 (V): C 174.400 174.400 174.061 0.339 RESID 121 (V): CA 60.300 60.300 61.196 -0.895 RESID 121 (V): CB 34.900 34.900 34.851 0.049 RESID 121 (V): H 7.540 7.540 7.278 0.262 RESID 122 (A): N 126.100 126.100 128.789 -2.689 RESID 122 (A): C 174.900 174.900 175.107 -0.207 RESID 122 (A): CA 49.300 49.300 50.386 -1.086 RESID 122 (A): CB 22.800 22.800 23.453 -0.654 RESID 122 (A): H 8.130 8.130 8.687 -0.557 RESID 123 (L): N 119.800 119.800 121.037 -1.237 RESID 123 (L): C 174.300 174.300 175.400 -1.100 RESID 123 (L): CA 53.200 53.200 53.126 0.074 RESID 123 (L): CB 43.900 43.900 45.904 -2.004 RESID 123 (L): H 8.890 8.890 8.657 0.233 RESID 124 (D): N 126.600 126.600 119.774 6.826 RESID 124 (D): C 171.900 171.900 174.812 -2.912 RESID 124 (D): CA 53.500 53.500 52.283 1.217 RESID 124 (D): CB 47.000 47.000 43.649 3.351 RESID 124 (D): H 8.480 8.480 8.338 0.141 RESID 125 (F): N 123.000 123.000 121.616 1.384 RESID 125 (F): C 173.800 173.800 174.833 -1.033 RESID 125 (F): CA 55.300 55.300 56.710 -1.410 RESID 125 (F): CB 42.300 42.300 42.718 -0.418 RESID 125 (F): H 8.590 8.590 8.496 0.094 RESID 126 (S): N 118.700 118.700 117.099 1.601 RESID 126 (S): C 171.300 171.300 172.459 -1.159 RESID 126 (S): CA 57.800 57.800 57.557 0.243 RESID 126 (S): CB 66.600 66.600 66.445 0.155 RESID 126 (S): H 9.280 9.280 8.735 0.545 RESID 127 (Y): N 117.900 117.900 127.290 -9.390 RESID 127 (Y): C 174.100 174.100 173.836 0.264 RESID 127 (Y): CA 54.800 54.800 56.675 -1.875 RESID 127 (Y): CB 42.200 42.200 41.594 0.606 RESID 127 (Y): H 8.390 8.390 8.461 -0.071 RESID 128 (E): N 129.900 129.900 127.538 2.362 RESID 128 (E): C 172.200 172.200 174.754 -2.554 RESID 128 (E): CA 53.700 53.700 54.605 -0.905 RESID 128 (E): CB 33.400 33.400 33.834 -0.434 RESID 128 (E): H 8.430 8.430 8.063 0.367 RESID 129 (Q): N 127.300 127.300 123.437 3.863 RESID 129 (Q): C 173.600 173.600 174.799 -1.199 RESID 129 (Q): CA 53.000 53.000 54.559 -1.559 RESID 129 (Q): CB 31.000 31.000 32.873 -1.873 RESID 129 (Q): H 9.160 9.160 8.652 0.508 RESID 130 (S): N 118.300 118.300 116.935 1.365 RESID 130 (S): C 173.700 173.700 172.566 1.134 RESID 130 (S): CA 56.100 56.100 56.897 -0.797 RESID 130 (S): CB 65.800 65.800 65.954 -0.154 RESID 130 (S): H 8.410 8.410 8.721 -0.311 RESID 131 (R): N 126.500 126.500 128.439 -1.939 RESID 131 (R): C 174.600 174.600 174.349 0.251 RESID 131 (R): CA 54.900 54.900 55.147 -0.247 RESID 131 (R): CB 30.600 30.600 32.752 -2.152 RESID 131 (R): H 7.610 7.610 8.440 -0.830 RESID 132 (I): N 129.200 129.200 128.065 1.135 RESID 132 (I): C 175.200 175.200 175.404 -0.204 RESID 132 (I): CA 58.600 58.600 60.019 -1.419 RESID 132 (I): CB 38.300 38.300 39.264 -0.964 RESID 132 (I): H 8.680 8.680 8.302 0.378 RESID 133 (R): N 126.800 126.800 129.696 -2.896 RESID 133 (R): CA 57.700 57.700 57.603 0.097 RESID 133 (R): CB 27.200 27.200 28.797 -1.597 RESID 133 (R): H 9.310 9.310 8.949 0.361 RESID 135 (V): N 124.000 124.000 122.935 1.065 RESID 135 (V): C 174.500 174.500 174.420 0.080 RESID 135 (V): CA 61.400 61.400 62.444 -1.044 RESID 135 (V): CB 32.200 32.200 33.485 -1.285 RESID 135 (V): H 8.130 8.130 7.320 0.810 RESID 136 (D): N 127.200 127.200 127.244 -0.044 RESID 136 (D): C 175.000 175.000 175.110 -0.110 RESID 136 (D): CA 53.700 53.700 53.164 0.535 RESID 136 (D): CB 40.800 40.800 43.078 -2.278 RESID 136 (D): H 8.070 8.070 8.124 -0.054 RESID 137 (V): N 124.400 124.400 126.520 -2.120 RESID 137 (V): C 174.800 174.800 174.767 0.033 RESID 137 (V): CA 60.200 60.200 60.132 0.068 RESID 137 (V): CB 32.400 32.400 34.735 -2.335 RESID 137 (V): H 8.680 8.680 8.251 0.429 RESID 138 (G): N 117.600 117.600 113.966 3.634 RESID 138 (G): C 172.700 172.700 172.459 0.241 RESID 138 (G): CA 44.300 44.300 44.010 0.290 RESID 138 (G): H 8.270 8.270 8.956 -0.686 RESID 139 (T): N 123.800 123.800 121.403 2.397 RESID 139 (T): C 172.000 172.000 172.832 -0.832 RESID 139 (T): CA 60.600 60.600 61.574 -0.974 RESID 139 (T): CB 69.600 69.600 71.692 -2.091 RESID 139 (T): H 8.680 8.680 8.396 0.284 RESID 140 (W): N 126.300 126.300 130.679 -4.379 RESID 140 (W): C 175.300 175.300 173.734 1.566 RESID 140 (W): CA 55.700 55.700 55.471 0.229 RESID 140 (W): CB 32.200 32.200 31.716 0.484 RESID 140 (W): H 8.370 8.370 8.340 0.030 RESID 141 (I): N 122.700 122.700 128.797 -6.097 RESID 141 (I): C 174.700 174.700 172.821 1.879 RESID 141 (I): CA 60.000 60.000 58.920 1.080 RESID 141 (I): CB 40.300 40.300 41.898 -1.598 RESID 141 (I): H 8.870 8.870 8.083 0.787 RESID 142 (A): N 127.300 127.300 128.915 -1.615 RESID 142 (A): C 175.600 175.600 175.239 0.361 RESID 142 (A): CA 50.300 50.300 50.055 0.245 RESID 142 (A): CB 21.700 21.700 22.704 -1.004 RESID 142 (A): H 8.160 8.160 7.971 0.189 RESID 143 (G): N 108.500 108.500 108.028 0.472 RESID 143 (G): C 172.000 172.000 171.176 0.824 RESID 143 (G): CA 44.900 44.900 44.615 0.285 RESID 143 (G): H 9.470 9.470 7.987 1.483 RESID 144 (V): N 113.500 113.500 118.736 -5.236 RESID 144 (V): C 173.700 173.700 174.036 -0.336 RESID 144 (V): CA 57.900 57.900 59.126 -1.226 RESID 144 (V): CB 35.300 35.300 36.145 -0.845 RESID 144 (V): H 8.630 8.630 8.308 0.322 RESID 145 (G): N 107.400 107.400 113.056 -5.656 RESID 145 (G): C 171.300 171.300 171.712 -0.412 RESID 145 (G): CA 46.000 46.000 44.751 1.249 RESID 145 (G): H 8.400 8.400 8.351 0.049 RESID 146 (Y): N 119.200 119.200 115.235 3.965 RESID 146 (Y): C 172.400 172.400 174.013 -1.613 RESID 146 (Y): CA 55.000 55.000 55.275 -0.275 RESID 146 (Y): CB 42.900 42.900 41.857 1.043 RESID 146 (Y): H 8.040 8.040 8.199 -0.159 RESID 147 (R): N 125.800 125.800 124.637 1.163 RESID 147 (R): C 174.200 174.200 174.737 -0.537 RESID 147 (R): CA 53.100 53.100 55.144 -2.044 RESID 147 (R): CB 32.400 32.400 33.025 -0.625 RESID 147 (R): H 7.720 7.720 8.702 -0.982 N HA C CA CB H RESID 3 (S): 1.320 ----- 1.978 -0.520 -1.231 0.340 RESID 4 (T): -1.919 ----- 1.197 -0.709 -1.040 0.596 RESID 5 (V): 1.823 ----- -0.362 -0.868 0.418 0.569 RESID 6 (T): -2.033 ----- -0.700 -1.145 -1.578 0.811 RESID 7 (G): -0.996 ----- 0.437 -0.053 ----- 0.333 RESID 8 (G): -1.234 ----- 1.156 0.809 ----- 0.972 RESID 9 (Y): 2.454 ----- -1.511 0.686 -1.489 0.244 RESID 10 (A): 4.070 ----- -1.114 -2.163 -0.540 -1.636 RESID 11 (Q): -1.516 ----- 0.196 -0.485 -0.527 0.104 RESID 12 (S): 5.752 ----- -0.936 0.313 -2.281 0.475 RESID 13 (D): 2.827 ----- 0.373 -0.093 -0.609 0.475 RESID 14 (A): 3.275 ----- -0.887 -0.773 -1.185 0.204 RESID 15 (Q): -3.544 ----- -0.109 0.593 -1.600 -0.058 RESID 16 (G): -1.809 ----- 0.784 -0.147 ----- -0.187 RESID 17 (Q): -1.245 ----- 1.026 -0.150 -2.424 0.499 RESID 18 (M): -2.392 ----- -0.158 0.266 -2.137 -0.056 RESID 19 (N): 1.735 ----- 0.538 -1.180 0.621 -0.545 RESID 20 (K): 0.607 ----- 0.044 -0.315 -1.819 0.132 RESID 21 (M): 1.383 ----- -0.534 0.110 -2.049 0.350 RESID 22 (G): 2.770 ----- 2.773 -0.534 ----- 0.135 RESID 23 (G): 1.017 ----- 0.757 1.355 ----- 0.086 RESID 24 (F): 5.270 ----- -4.728 -1.825 -0.252 0.861 RESID 25 (N): -1.525 ----- -1.373 -1.656 -0.527 -0.226 RESID 26 (L): -0.292 ----- 0.814 -0.695 -0.103 0.944 RESID 27 (K): -6.093 ----- -0.453 0.616 -0.061 1.002 RESID 28 (Y): -0.012 ----- -2.778 -0.776 -0.414 -0.059 RESID 29 (R): 9.455 ----- -2.395 -1.691 -0.413 0.621 RESID 30 (Y): 4.710 ----- 0.069 -0.506 0.166 0.722 RESID 31 (E): 6.580 ----- -0.818 0.079 -1.951 -0.589 RESID 32 (E): -3.383 ----- 0.237 -1.786 -1.134 0.189 RESID 33 (D): -2.364 ----- -0.157 -0.928 -0.963 -0.323 RESID 34 (N): -1.715 ----- -1.224 -0.386 -2.016 0.154 RESID 35 (S): -2.062 ----- ----- -1.891 0.399 -0.814 RESID 36 (P): ----- ----- ----- 0.100 -1.086 ----- RESID 37 (L): 0.406 ----- -0.547 -0.064 -1.692 -0.235 RESID 38 (G): 5.699 ----- -0.419 -0.387 ----- 0.401 RESID 39 (V): -10.103 ----- -2.562 -1.885 0.856 0.121 RESID 40 (I): -2.609 ----- -2.371 -0.404 1.923 0.688 RESID 41 (G): -3.792 ----- -0.698 -1.315 ----- 0.333 RESID 42 (S): -4.170 ----- -0.973 -1.345 -4.429 0.873 RESID 43 (F): 2.481 ----- -1.476 -0.783 -0.143 0.260 RESID 44 (T): 1.823 ----- -1.315 0.481 -1.273 0.555 RESID 45 (Y): -4.355 ----- -0.014 -0.873 -1.636 -0.686 RESID 46 (T): -2.416 ----- -1.935 -1.088 -0.875 -0.243 RESID 47 (E): -8.782 ----- ----- -0.696 -2.483 -0.524 RESID 48 (K): ----- ----- ----- 0.115 ----- ----- RESID 49 (S): 2.433 ----- 0.117 0.247 -0.326 0.187 RESID 50 (R): -1.429 ----- 1.500 0.873 -1.487 0.186 RESID 51 (T): -1.301 ----- 0.774 -0.713 -0.759 -0.138 RESID 52 (A): -1.341 ----- -0.206 0.865 -2.219 0.107 RESID 53 (S): -2.169 ----- -1.349 -1.934 -0.831 -0.511 RESID 54 (S): 1.661 ----- 0.096 -0.748 -0.666 0.118 RESID 55 (G): 1.910 ----- 0.915 0.080 ----- 0.699 RESID 56 (D): 0.955 ----- 0.256 0.058 -0.672 -0.024 RESID 57 (Y): -4.573 ----- 0.211 -0.607 -2.018 -0.320 RESID 58 (N): 0.386 ----- 0.127 0.162 -1.409 -0.411 RESID 59 (K): -0.171 ----- -3.116 -1.193 -0.712 -0.502 RESID 60 (N): -2.444 ----- 1.427 -0.316 -2.109 -0.552 RESID 61 (Q): -2.464 ----- 0.317 0.201 1.923 -0.148 RESID 62 (Y): -0.383 ----- -1.868 0.400 -2.520 0.472 RESID 63 (Y): 0.033 ----- 0.847 -0.031 -0.401 0.469 RESID 64 (G): -1.834 ----- 2.168 0.154 ----- 0.293 RESID 65 (I): 3.075 ----- -0.897 1.246 0.098 0.642 RESID 66 (T): -2.534 ----- -0.594 -1.319 0.725 0.430 RESID 67 (A): -2.671 ----- 1.176 0.193 -0.606 0.666 RESID 68 (G): -2.953 ----- ----- 2.026 ----- 0.672 RESID 69 (P): ----- ----- ----- -1.026 -0.367 ----- RESID 70 (A): -0.687 ----- -0.804 -1.303 -1.754 -0.041 RESID 71 (Y): 5.105 ----- -1.339 -1.696 -0.627 0.531 RESID 72 (R): 5.811 ----- -1.508 -0.016 -1.753 -0.046 RESID 73 (I): 2.585 ----- 0.639 2.590 ----- -0.148 RESID 74 (N): -4.987 ----- -0.572 -3.021 -1.735 -0.555 RESID 75 (D): -5.466 ----- -1.693 2.897 -2.463 0.354 RESID 76 (W): -9.229 ----- -0.835 -2.910 ----- -0.239 RESID 77 (A): 3.302 ----- -1.368 -0.623 0.850 -0.508 RESID 78 (S): -2.399 ----- 2.343 -0.177 -1.251 0.084 RESID 79 (I): 2.140 ----- -1.835 -1.293 -0.003 0.612 RESID 80 (Y): -0.264 ----- -0.924 -0.490 -0.436 -0.308 RESID 81 (G): -1.450 ----- -1.721 -0.465 ----- -0.350 RESID 82 (V): -6.352 ----- -0.181 -1.901 -0.528 -0.494 RESID 83 (V): -7.531 ----- -0.857 -1.060 ----- 0.515 RESID 84 (G): -1.899 ----- -0.531 1.149 ----- 0.299 RESID 85 (V): 3.010 ----- -1.890 -0.656 0.146 0.683 RESID 86 (G): 1.531 ----- 0.345 0.029 ----- 0.727 RESID 87 (Y): 2.450 ----- -1.088 0.156 0.800 1.211 RESID 88 (G): 1.938 ----- 2.073 0.271 ----- -0.788 RESID 89 (K): -18.161 ----- ----- -0.143 ----- 0.337 RESID 90 (F): ----- ----- ----- -0.152 ----- ----- RESID 91 (Q): 0.722 ----- -0.164 0.395 -1.671 -0.351 RESID 92 (T): 0.771 ----- -0.042 -0.467 -1.101 0.158 RESID 93 (T): -1.305 ----- 0.738 -0.977 -0.683 -0.285 RESID 94 (E): -1.963 ----- 0.676 0.291 -1.902 -0.057 RESID 95 (Y): -2.191 ----- ----- -1.012 -0.759 -0.557 RESID 96 (P): ----- ----- ----- 0.135 -1.136 ----- RESID 97 (T): -6.688 ----- 0.655 0.481 -1.960 0.016 RESID 98 (Y): -0.919 ----- 0.056 0.305 -1.064 -0.508 RESID 99 (K): -2.376 ----- -0.892 0.277 -2.017 -0.548 RESID 101 (D): 7.459 ----- 0.542 0.021 -2.569 0.359 RESID 102 (T): 1.836 ----- -1.190 -1.475 -0.921 -0.332 RESID 104 (D): -4.240 ----- -1.392 0.027 0.591 0.201 RESID 105 (Y): -7.701 ----- 0.822 -0.386 -0.273 -0.083 RESID 106 (G): -0.330 ----- 0.307 0.384 ----- 0.890 RESID 107 (F): 1.957 ----- 0.848 0.997 -3.045 0.549 RESID 108 (S): 5.782 ----- -1.065 -0.505 0.084 -0.407 RESID 109 (Y): -5.127 ----- -1.936 -1.021 -3.462 -0.035 RESID 110 (G): -1.768 ----- -0.201 0.324 ----- 0.194 RESID 111 (A): -1.401 ----- -0.441 0.191 -0.928 0.243 RESID 112 (G): -0.472 ----- -1.690 0.840 ----- -0.127 RESID 113 (L): -4.785 ----- 0.394 -1.234 -0.331 0.122 RESID 114 (Q): -9.848 ----- 2.043 -0.866 1.327 -0.692 RESID 115 (F): -0.166 ----- 1.844 -1.613 -0.731 0.713 RESID 116 (N): -3.868 ----- ----- 1.327 2.922 1.409 RESID 117 (P): ----- ----- ----- -0.850 ----- ----- RESID 118 (M): -4.672 ----- -7.002 -0.118 -0.374 -0.348 RESID 119 (E): -0.958 ----- -0.417 -0.400 -1.467 0.124 RESID 120 (N): -0.584 ----- 0.277 0.402 -0.276 0.038 RESID 121 (V): -2.025 ----- 0.339 -0.895 0.049 0.262 RESID 122 (A): -2.689 ----- -0.207 -1.086 -0.654 -0.557 RESID 123 (L): -1.237 ----- -1.100 0.074 -2.004 0.233 RESID 124 (D): 6.826 ----- -2.912 1.217 3.351 0.141 RESID 125 (F): 1.384 ----- -1.033 -1.410 -0.418 0.094 RESID 126 (S): 1.601 ----- -1.159 0.243 0.155 0.545 RESID 127 (Y): -9.390 ----- 0.264 -1.875 0.606 -0.071 RESID 128 (E): 2.362 ----- -2.554 -0.905 -0.434 0.367 RESID 129 (Q): 3.863 ----- -1.199 -1.559 -1.873 0.508 RESID 130 (S): 1.365 ----- 1.134 -0.797 -0.154 -0.311 RESID 131 (R): -1.939 ----- 0.251 -0.247 -2.152 -0.830 RESID 132 (I): 1.135 ----- -0.204 -1.419 -0.964 0.378 RESID 133 (R): -2.896 ----- ----- 0.097 -1.597 0.361 RESID 135 (V): 1.065 ----- 0.080 -1.044 -1.285 0.810 RESID 136 (D): -0.044 ----- -0.110 0.535 -2.278 -0.054 RESID 137 (V): -2.120 ----- 0.033 0.068 -2.335 0.429 RESID 138 (G): 3.634 ----- 0.241 0.290 ----- -0.686 RESID 139 (T): 2.397 ----- -0.832 -0.974 -2.091 0.284 RESID 140 (W): -4.379 ----- 1.566 0.229 0.484 0.030 RESID 141 (I): -6.097 ----- 1.879 1.080 -1.598 0.787 RESID 142 (A): -1.615 ----- 0.361 0.245 -1.004 0.189 RESID 143 (G): 0.472 ----- 0.824 0.285 ----- 1.483 RESID 144 (V): -5.236 ----- -0.336 -1.226 -0.845 0.322 RESID 145 (G): -5.656 ----- -0.412 1.249 ----- 0.049 RESID 146 (Y): 3.965 ----- -1.613 -0.275 1.043 -0.159 RESID 147 (R): 1.163 ----- -0.537 -2.044 -0.625 -0.982 DATA CS_STAT_INFO N RMS: 4.027 ppm Count: 137 Average Difference: 0.817 +/- 3.958 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.397 ppm Count: 130 Average Difference: 0.346 +/- 1.359 ppm DATA CS_STAT_INFO CA RMS: 1.021 ppm Count: 143 Average Difference: 0.351 +/- 0.962 ppm DATA CS_STAT_INFO CB RMS: 1.469 ppm Count: 116 Average Difference: 0.848 +/- 1.205 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 137 Average Difference: -0.119 +/- 0.505 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (T): N 112.900 112.900 117.577 -4.677 RESID 2 (T): C 173.400 173.400 173.090 0.310 RESID 2 (T): CA 60.600 60.600 61.957 -1.357 RESID 2 (T): CB 71.600 71.600 71.038 0.562 RESID 2 (T): H 8.280 8.280 8.096 0.184 RESID 3 (S): N 120.900 120.900 119.748 1.152 RESID 3 (S): C 175.500 175.500 173.081 2.419 RESID 3 (S): CA 56.500 56.500 57.312 -0.812 RESID 3 (S): CB 65.000 65.000 65.724 -0.724 RESID 3 (S): H 8.860 8.860 8.295 0.565 RESID 4 (T): N 116.800 116.800 115.517 1.283 RESID 4 (T): C 174.500 174.500 172.795 1.705 RESID 4 (T): CA 60.900 60.900 60.511 0.389 RESID 4 (T): CB 70.200 70.200 71.457 -1.256 RESID 4 (T): H 8.550 8.550 8.413 0.137 RESID 5 (V): N 128.800 128.800 126.136 2.664 RESID 5 (V): C 174.500 174.500 174.250 0.250 RESID 5 (V): CA 59.300 59.300 59.819 -0.519 RESID 5 (V): CB 33.500 33.500 35.637 -2.137 RESID 5 (V): H 8.590 8.590 8.554 0.036 RESID 6 (T): N 115.300 115.300 120.639 -5.339 RESID 6 (T): C 172.800 172.800 173.520 -0.720 RESID 6 (T): CA 58.300 58.300 59.499 -1.199 RESID 6 (T): CB 70.500 70.500 72.217 -1.717 RESID 6 (T): H 8.700 8.700 7.921 0.779 RESID 7 (G): N 105.800 105.800 106.376 -0.576 RESID 7 (G): C 172.300 172.300 172.025 0.275 RESID 7 (G): CA 44.100 44.100 44.755 -0.655 RESID 7 (G): H 8.610 8.610 8.302 0.308 RESID 8 (G): N 106.400 106.400 108.138 -1.738 RESID 8 (G): C 172.900 172.900 171.998 0.902 RESID 8 (G): CA 45.500 45.500 45.125 0.375 RESID 8 (G): H 9.000 9.000 8.298 0.702 RESID 9 (Y): N 121.000 121.000 117.196 3.804 RESID 9 (Y): C 172.500 172.500 173.046 -0.546 RESID 9 (Y): CA 56.800 56.800 54.924 1.876 RESID 9 (Y): CB 40.500 40.500 41.350 -0.850 RESID 9 (Y): H 8.190 8.190 8.054 0.136 RESID 10 (A): N 126.600 126.600 122.963 3.637 RESID 10 (A): C 174.200 174.200 174.977 -0.777 RESID 10 (A): CA 48.200 48.200 50.635 -2.435 RESID 10 (A): CB 22.200 22.200 22.841 -0.641 RESID 10 (A): H 6.970 6.970 8.488 -1.518 RESID 11 (Q): N 119.300 119.300 121.278 -1.978 RESID 11 (Q): C 175.300 175.300 174.684 0.616 RESID 11 (Q): CA 53.700 53.700 54.081 -0.381 RESID 11 (Q): CB 32.500 32.500 32.547 -0.047 RESID 11 (Q): H 8.290 8.290 8.366 -0.076 RESID 12 (S): N 124.100 124.100 120.881 3.219 RESID 12 (S): C 172.500 172.500 172.893 -0.393 RESID 12 (S): CA 56.900 56.900 57.137 -0.237 RESID 12 (S): CB 63.600 63.600 65.980 -2.380 RESID 12 (S): H 9.220 9.220 8.758 0.462 RESID 13 (D): N 123.900 123.900 123.637 0.263 RESID 13 (D): C 174.600 174.600 174.443 0.157 RESID 13 (D): CA 52.500 52.500 53.172 -0.673 RESID 13 (D): CB 41.900 41.900 43.220 -1.320 RESID 13 (D): H 9.080 9.080 8.496 0.584 RESID 14 (A): N 127.700 127.700 128.948 -1.248 RESID 14 (A): C 176.000 176.000 176.795 -0.795 RESID 14 (A): CA 49.800 49.800 50.266 -0.466 RESID 14 (A): CB 19.400 19.400 19.953 -0.553 RESID 14 (A): H 8.550 8.550 8.680 -0.130 RESID 15 (Q): N 122.400 122.400 126.177 -3.777 RESID 15 (Q): C 176.500 176.500 176.353 0.147 RESID 15 (Q): CA 56.800 56.800 56.139 0.661 RESID 15 (Q): CB 27.900 27.900 29.331 -1.431 RESID 15 (Q): H 8.310 8.310 8.376 -0.066 RESID 16 (G): N 112.200 112.200 112.185 0.015 RESID 16 (G): C 174.400 174.400 174.256 0.144 RESID 16 (G): CA 44.900 44.900 45.163 -0.262 RESID 16 (G): H 8.590 8.590 8.779 -0.189 RESID 17 (Q): N 119.300 119.300 119.357 -0.057 RESID 17 (Q): C 176.100 176.100 174.934 1.166 RESID 17 (Q): CA 54.600 54.600 54.013 0.587 RESID 17 (Q): CB 28.400 28.400 31.095 -2.695 RESID 17 (Q): H 8.080 8.080 7.645 0.435 RESID 18 (M): N 119.800 119.800 120.059 -0.259 RESID 18 (M): C 175.400 175.400 176.203 -0.803 RESID 18 (M): CA 55.700 55.700 55.144 0.556 RESID 18 (M): CB 31.800 31.800 33.317 -1.517 RESID 18 (M): H 8.370 8.370 8.260 0.110 RESID 19 (N): N 117.900 117.900 117.386 0.514 RESID 19 (N): C 174.400 174.400 173.622 0.778 RESID 19 (N): CA 52.300 52.300 54.074 -1.774 RESID 19 (N): CB 39.400 39.400 38.197 1.203 RESID 19 (N): H 7.990 7.990 8.616 -0.626 RESID 20 (K): N 120.800 120.800 118.373 2.427 RESID 20 (K): C 176.300 176.300 175.987 0.313 RESID 20 (K): CA 55.700 55.700 55.496 0.204 RESID 20 (K): CB 31.900 31.900 34.793 -2.893 RESID 20 (K): H 8.340 8.340 8.197 0.143 RESID 21 (M): N 120.000 120.000 118.266 1.734 RESID 21 (M): C 175.000 175.000 175.267 -0.267 RESID 21 (M): CA 54.500 54.500 54.226 0.274 RESID 21 (M): CB 34.600 34.600 37.077 -2.477 RESID 21 (M): H 8.480 8.480 8.183 0.297 RESID 22 (G): N 110.900 110.900 107.252 3.648 RESID 22 (G): C 175.000 175.000 172.150 2.850 RESID 22 (G): CA 43.600 43.600 44.327 -0.727 RESID 22 (G): H 8.370 8.370 8.211 0.159 RESID 23 (G): N 110.600 110.600 109.090 1.510 RESID 23 (G): C 172.400 172.400 171.508 0.892 RESID 23 (G): CA 45.900 45.900 44.632 1.268 RESID 23 (G): H 8.200 8.200 8.029 0.171 RESID 24 (F): N 121.900 121.900 116.740 5.160 RESID 24 (F): C 169.600 169.600 174.231 -4.631 RESID 24 (F): CA 54.600 54.600 56.132 -1.532 RESID 24 (F): CB 43.000 43.000 43.793 -0.793 RESID 24 (F): H 9.310 9.310 8.441 0.869 RESID 25 (N): N 117.900 117.900 117.884 0.016 RESID 25 (N): C 172.100 172.100 173.599 -1.499 RESID 25 (N): CA 50.600 50.600 52.198 -1.598 RESID 25 (N): CB 42.100 42.100 41.971 0.129 RESID 25 (N): H 8.390 8.390 8.815 -0.425 RESID 26 (L): N 125.500 125.500 120.476 5.024 RESID 26 (L): C 175.400 175.400 175.994 -0.594 RESID 26 (L): CA 53.100 53.100 53.858 -0.757 RESID 26 (L): CB 46.200 46.200 45.178 1.022 RESID 26 (L): H 9.260 9.260 8.100 1.160 RESID 27 (K): N 117.600 117.600 120.142 -2.542 RESID 27 (K): C 174.700 174.700 175.372 -0.672 RESID 27 (K): CA 55.000 55.000 54.407 0.593 RESID 27 (K): CB 36.300 36.300 35.975 0.325 RESID 27 (K): H 8.770 8.770 7.943 0.827 RESID 28 (Y): N 120.700 120.700 120.914 -0.214 RESID 28 (Y): C 172.300 172.300 175.445 -3.145 RESID 28 (Y): CA 55.700 55.700 56.572 -0.872 RESID 28 (Y): CB 41.600 41.600 41.834 -0.234 RESID 28 (Y): H 8.330 8.330 8.328 0.002 RESID 29 (R): N 129.600 129.600 120.904 8.696 RESID 29 (R): C 172.500 172.500 174.426 -1.926 RESID 29 (R): CA 52.700 52.700 54.473 -1.773 RESID 29 (R): CB 33.900 33.900 34.377 -0.477 RESID 29 (R): H 8.700 8.700 8.689 0.011 RESID 30 (Y): N 126.300 126.300 124.666 1.634 RESID 30 (Y): C 174.800 174.800 173.791 1.009 RESID 30 (Y): CA 56.500 56.500 57.039 -0.539 RESID 30 (Y): CB 42.000 42.000 41.947 0.053 RESID 30 (Y): H 8.820 8.820 8.318 0.502 RESID 31 (E): N 128.000 128.000 126.421 1.579 RESID 31 (E): C 174.200 174.200 174.234 -0.034 RESID 31 (E): CA 54.500 54.500 53.795 0.704 RESID 31 (E): CB 31.900 31.900 33.523 -1.623 RESID 31 (E): H 8.190 8.190 8.163 0.027 RESID 32 (E): N 121.200 121.200 124.450 -3.250 RESID 32 (E): C 176.600 176.600 176.691 -0.091 RESID 32 (E): CA 54.100 54.100 55.226 -1.126 RESID 32 (E): CB 29.900 29.900 31.249 -1.349 RESID 32 (E): H 8.990 8.990 8.538 0.452 RESID 33 (D): N 120.900 120.900 126.702 -5.802 RESID 33 (D): C 176.700 176.700 176.361 0.339 RESID 33 (D): CA 55.400 55.400 56.370 -0.969 RESID 33 (D): CB 39.800 39.800 40.494 -0.694 RESID 33 (D): H 8.510 8.510 8.654 -0.144 RESID 34 (N): N 114.600 114.600 116.476 -1.876 RESID 34 (N): C 174.100 174.100 174.919 -0.819 RESID 34 (N): CA 53.100 53.100 53.465 -0.365 RESID 34 (N): CB 37.400 37.400 39.254 -1.854 RESID 34 (N): H 8.370 8.370 8.428 -0.058 RESID 35 (S): N 112.400 112.400 114.771 -2.371 RESID 35 (S): CA 54.000 54.000 55.839 -1.839 RESID 35 (S): CB 64.400 64.400 63.969 0.431 RESID 35 (S): H 7.140 7.140 7.827 -0.687 RESID 36 (P): CA 62.900 62.900 62.788 0.112 RESID 36 (P): CB 31.200 31.200 32.194 -0.994 RESID 37 (L): N 122.800 122.800 122.819 -0.019 RESID 37 (L): C 176.200 176.200 176.712 -0.512 RESID 37 (L): CA 53.500 53.500 53.927 -0.427 RESID 37 (L): CB 43.100 43.100 45.205 -2.105 RESID 37 (L): H 7.840 7.840 8.100 -0.260 RESID 38 (G): N 116.500 116.500 110.862 5.638 RESID 38 (G): C 172.700 172.700 172.784 -0.084 RESID 38 (G): CA 44.300 44.300 44.337 -0.037 RESID 38 (G): H 8.970 8.970 8.224 0.746 RESID 39 (V): N 116.200 116.200 126.087 -9.887 RESID 39 (V): C 171.700 171.700 174.685 -2.985 RESID 39 (V): CA 58.700 58.700 61.111 -2.411 RESID 39 (V): CB 35.400 35.400 34.537 0.863 RESID 39 (V): H 7.880 7.880 8.054 -0.174 RESID 40 (I): N 124.500 124.500 125.741 -1.241 RESID 40 (I): C 171.600 171.600 174.739 -3.139 RESID 40 (I): CA 58.200 58.200 59.600 -1.400 RESID 40 (I): CB 43.700 43.700 41.303 2.397 RESID 40 (I): H 9.050 9.050 8.273 0.777 RESID 41 (G): N 111.400 111.400 113.616 -2.216 RESID 41 (G): C 171.900 171.900 172.211 -0.311 RESID 41 (G): CA 42.800 42.800 44.025 -1.225 RESID 41 (G): H 8.850 8.850 8.371 0.479 RESID 42 (S): N 116.500 116.500 119.201 -2.701 RESID 42 (S): C 171.900 171.900 172.659 -0.759 RESID 42 (S): CA 55.900 55.900 56.277 -0.377 RESID 42 (S): CB 62.300 62.300 65.491 -3.191 RESID 42 (S): H 9.080 9.080 7.718 1.362 RESID 43 (F): N 128.900 128.900 125.431 3.469 RESID 43 (F): C 172.600 172.600 175.308 -2.708 RESID 43 (F): CA 55.800 55.800 56.653 -0.853 RESID 43 (F): CB 42.700 42.700 41.817 0.883 RESID 43 (F): H 9.170 9.170 8.430 0.740 RESID 44 (T): N 126.300 126.300 119.594 6.706 RESID 44 (T): C 171.100 171.100 173.326 -2.226 RESID 44 (T): CA 60.000 60.000 61.032 -1.032 RESID 44 (T): CB 69.700 69.700 71.203 -1.503 RESID 44 (T): H 8.710 8.710 8.578 0.132 RESID 45 (Y): N 125.400 125.400 125.413 -0.013 RESID 45 (Y): C 173.800 173.800 175.382 -1.582 RESID 45 (Y): CA 55.400 55.400 56.622 -1.222 RESID 45 (Y): CB 40.700 40.700 41.718 -1.018 RESID 45 (Y): H 8.080 8.080 9.001 -0.921 RESID 46 (T): N 117.200 117.200 113.839 3.361 RESID 46 (T): C 171.600 171.600 173.392 -1.792 RESID 46 (T): CA 58.500 58.500 59.679 -1.179 RESID 46 (T): CB 71.100 71.100 72.154 -1.054 RESID 46 (T): H 8.500 8.500 9.224 -0.724 RESID 47 (E): N 111.600 111.600 121.789 -10.189 RESID 47 (E): CA 54.100 54.100 54.605 -0.505 RESID 47 (E): CB 32.100 32.100 33.922 -1.822 RESID 47 (E): H 8.130 8.130 8.810 -0.680 RESID 48 (K): CA 55.900 55.900 55.503 0.397 RESID 49 (S): N 123.300 123.300 120.258 3.042 RESID 49 (S): C 174.100 174.100 173.749 0.351 RESID 49 (S): CA 58.000 58.000 57.414 0.586 RESID 49 (S): CB 63.700 63.700 64.595 -0.895 RESID 49 (S): H 8.880 8.880 8.647 0.233 RESID 50 (R): N 123.700 123.700 125.447 -1.747 RESID 50 (R): C 176.100 176.100 175.031 1.069 RESID 50 (R): CA 55.900 55.900 55.538 0.362 RESID 50 (R): CB 30.600 30.600 32.790 -2.190 RESID 50 (R): H 8.530 8.530 8.352 0.178 RESID 51 (T): N 115.100 115.100 118.963 -3.863 RESID 51 (T): C 174.400 174.400 173.764 0.636 RESID 51 (T): CA 61.100 61.100 61.602 -0.502 RESID 51 (T): CB 69.200 69.200 69.824 -0.624 RESID 51 (T): H 8.200 8.200 8.293 -0.093 RESID 52 (A): N 126.300 126.300 128.168 -1.868 RESID 52 (A): C 178.100 178.100 177.848 0.252 RESID 52 (A): CA 52.000 52.000 51.061 0.939 RESID 52 (A): CB 18.800 18.800 21.472 -2.672 RESID 52 (A): H 8.400 8.400 7.965 0.435 RESID 53 (S): N 115.000 115.000 116.296 -1.296 RESID 53 (S): C 174.800 174.800 176.098 -1.298 RESID 53 (S): CA 58.500 58.500 60.742 -2.242 RESID 53 (S): CB 62.500 62.500 63.209 -0.709 RESID 53 (S): H 8.260 8.260 8.678 -0.418 RESID 54 (S): N 116.700 116.700 114.732 1.968 RESID 54 (S): C 175.000 175.000 175.272 -0.272 RESID 54 (S): CA 58.300 58.300 59.011 -0.711 RESID 54 (S): CB 62.700 62.700 63.567 -0.867 RESID 54 (S): H 8.020 8.020 7.875 0.145 RESID 55 (G): N 110.700 110.700 111.353 -0.653 RESID 55 (G): C 173.700 173.700 173.949 -0.249 RESID 55 (G): CA 44.700 44.700 44.823 -0.123 RESID 55 (G): H 8.180 8.180 7.870 0.310 RESID 56 (D): N 120.500 120.500 120.588 -0.088 RESID 56 (D): C 175.500 175.500 175.546 -0.046 RESID 56 (D): CA 53.700 53.700 53.016 0.684 RESID 56 (D): CB 40.500 40.500 41.572 -1.072 RESID 56 (D): H 7.840 7.840 7.693 0.147 RESID 57 (Y): N 120.800 120.800 117.098 3.702 RESID 57 (Y): C 175.500 175.500 175.989 -0.489 RESID 57 (Y): CA 57.100 57.100 57.814 -0.714 RESID 57 (Y): CB 37.900 37.900 40.426 -2.526 RESID 57 (Y): H 8.070 8.070 8.308 -0.238 RESID 58 (N): N 121.200 121.200 122.635 -1.435 RESID 58 (N): C 173.900 173.900 174.146 -0.246 RESID 58 (N): CA 52.500 52.500 52.812 -0.312 RESID 58 (N): CB 39.100 39.100 40.520 -1.420 RESID 58 (N): H 8.190 8.190 8.779 -0.589 RESID 59 (K): N 120.700 120.700 124.502 -3.802 RESID 59 (K): C 171.600 171.600 175.237 -3.637 RESID 59 (K): CA 55.200 55.200 56.202 -1.002 RESID 59 (K): CB 33.800 33.800 32.998 0.802 RESID 59 (K): H 8.110 8.110 8.691 -0.581 RESID 60 (N): N 122.100 122.100 125.001 -2.901 RESID 60 (N): C 175.200 175.200 174.024 1.176 RESID 60 (N): CA 51.800 51.800 52.231 -0.431 RESID 60 (N): CB 39.800 39.800 41.774 -1.974 RESID 60 (N): H 8.270 8.270 8.787 -0.517 RESID 61 (Q): N 119.800 119.800 123.730 -3.930 RESID 61 (Q): C 173.400 173.400 173.480 -0.080 RESID 61 (Q): CA 54.400 54.400 55.039 -0.639 RESID 61 (Q): CB 34.900 34.900 33.575 1.325 RESID 61 (Q): H 8.470 8.470 8.519 -0.049 RESID 62 (Y): N 122.900 122.900 125.816 -2.916 RESID 62 (Y): C 171.500 171.500 173.506 -2.006 RESID 62 (Y): CA 56.400 56.400 56.431 -0.031 RESID 62 (Y): CB 39.800 39.800 42.684 -2.884 RESID 62 (Y): H 8.550 8.550 8.546 0.003 RESID 63 (Y): N 123.100 123.100 122.343 0.757 RESID 63 (Y): C 174.000 174.000 173.114 0.886 RESID 63 (Y): CA 54.300 54.300 54.452 -0.152 RESID 63 (Y): CB 41.400 41.400 41.828 -0.428 RESID 63 (Y): H 8.270 8.270 7.979 0.291 RESID 64 (G): N 106.200 106.200 107.718 -1.518 RESID 64 (G): C 174.200 174.200 171.923 2.277 RESID 64 (G): CA 44.200 44.200 44.482 -0.282 RESID 64 (G): H 8.580 8.580 8.374 0.206 RESID 65 (I): N 127.900 127.900 119.732 8.168 RESID 65 (I): C 174.400 174.400 174.465 -0.065 RESID 65 (I): CA 59.700 59.700 58.680 1.020 RESID 65 (I): CB 39.300 39.300 40.907 -1.607 RESID 65 (I): H 8.940 8.940 8.354 0.586 RESID 66 (T): N 115.300 115.300 113.975 1.325 RESID 66 (T): C 172.500 172.500 173.351 -0.851 RESID 66 (T): CA 58.400 58.400 59.516 -1.116 RESID 66 (T): CB 72.900 72.900 71.964 0.936 RESID 66 (T): H 8.750 8.750 7.930 0.820 RESID 67 (A): N 119.100 119.100 121.974 -2.874 RESID 67 (A): C 176.500 176.500 175.382 1.118 RESID 67 (A): CA 51.400 51.400 51.218 0.182 RESID 67 (A): CB 22.100 22.100 22.587 -0.487 RESID 67 (A): H 9.240 9.240 8.564 0.676 RESID 68 (G): N 104.300 104.300 107.016 -2.716 RESID 68 (G): CA 45.600 45.600 44.633 0.967 RESID 68 (G): H 8.830 8.830 7.945 0.885 RESID 69 (P): CA 61.000 61.000 62.230 -1.230 RESID 69 (P): CB 32.600 32.600 33.193 -0.593 RESID 70 (A): N 120.000 120.000 120.013 -0.013 RESID 70 (A): C 175.200 175.200 175.078 0.122 RESID 70 (A): CA 49.300 49.300 51.256 -1.956 RESID 70 (A): CB 20.800 20.800 22.494 -1.694 RESID 70 (A): H 7.760 7.760 7.729 0.031 RESID 71 (Y): N 125.400 125.400 119.276 6.124 RESID 71 (Y): C 173.900 173.900 175.179 -1.279 RESID 71 (Y): CA 55.700 55.700 57.408 -1.708 RESID 71 (Y): CB 41.500 41.500 41.701 -0.201 RESID 71 (Y): H 9.640 9.640 8.835 0.805 RESID 72 (R): N 131.000 131.000 123.135 7.865 RESID 72 (R): C 173.900 173.900 175.661 -1.761 RESID 72 (R): CA 55.700 55.700 55.156 0.544 RESID 72 (R): CB 29.300 29.300 32.296 -2.996 RESID 72 (R): H 8.780 8.780 8.742 0.038 RESID 73 (I): N 129.200 129.200 120.602 8.598 RESID 73 (I): C 176.200 176.200 174.675 1.525 RESID 73 (I): CA 62.500 62.500 61.693 0.807 RESID 73 (I): H 8.380 8.380 8.402 -0.022 RESID 74 (N): N 114.600 114.600 119.225 -4.625 RESID 74 (N): C 174.600 174.600 175.165 -0.565 RESID 74 (N): CA 51.600 51.600 53.145 -1.545 RESID 74 (N): CB 36.700 36.700 39.969 -3.269 RESID 74 (N): H 7.870 7.870 7.834 0.036 RESID 75 (D): N 113.700 113.700 118.900 -5.200 RESID 75 (D): C 175.500 175.500 175.993 -0.493 RESID 75 (D): CA 56.400 56.400 56.254 0.146 RESID 75 (D): CB 39.500 39.500 41.243 -1.743 RESID 75 (D): H 8.270 8.270 8.587 -0.317 RESID 76 (W): N 113.500 113.500 121.316 -7.816 RESID 76 (W): C 176.100 176.100 174.858 1.242 RESID 76 (W): CA 55.500 55.500 56.448 -0.948 RESID 76 (W): H 7.960 7.960 7.786 0.174 RESID 77 (A): N 124.400 124.400 128.847 -4.447 RESID 77 (A): C 175.300 175.300 175.380 -0.080 RESID 77 (A): CA 51.600 51.600 52.611 -1.011 RESID 77 (A): CB 21.200 21.200 18.024 3.176 RESID 77 (A): H 7.670 7.670 8.132 -0.462 RESID 78 (S): N 113.500 113.500 113.578 -0.078 RESID 78 (S): C 176.100 176.100 173.314 2.786 RESID 78 (S): CA 57.000 57.000 57.631 -0.631 RESID 78 (S): CB 64.900 64.900 65.727 -0.827 RESID 78 (S): H 8.010 8.010 7.934 0.076 RESID 79 (I): N 120.000 120.000 122.329 -2.329 RESID 79 (I): C 172.300 172.300 173.459 -1.159 RESID 79 (I): CA 58.000 58.000 59.509 -1.509 RESID 79 (I): CB 41.900 41.900 42.430 -0.530 RESID 79 (I): H 8.950 8.950 8.279 0.671 RESID 80 (Y): N 119.800 119.800 123.195 -3.395 RESID 80 (Y): C 172.900 172.900 173.382 -0.482 RESID 80 (Y): CA 55.500 55.500 55.762 -0.262 RESID 80 (Y): CB 40.900 40.900 41.389 -0.489 RESID 80 (Y): H 8.220 8.220 8.430 -0.210 RESID 81 (G): N 105.500 105.500 107.500 -2.000 RESID 81 (G): C 170.700 170.700 172.093 -1.393 RESID 81 (G): CA 43.800 43.800 44.461 -0.661 RESID 81 (G): H 7.970 7.970 8.258 -0.288 RESID 82 (V): N 110.800 110.800 117.868 -7.068 RESID 82 (V): C 174.200 174.200 173.860 0.340 RESID 82 (V): CA 57.900 57.900 60.188 -2.288 RESID 82 (V): CB 35.100 35.100 35.744 -0.644 RESID 82 (V): H 8.430 8.430 8.805 -0.375 RESID 83 (V): N 112.800 112.800 119.600 -6.800 RESID 83 (V): C 174.500 174.500 175.249 -0.749 RESID 83 (V): CA 58.700 58.700 60.024 -1.324 RESID 83 (V): H 8.820 8.820 8.249 0.571 RESID 84 (G): N 108.200 108.200 109.794 -1.594 RESID 84 (G): C 171.200 171.200 171.440 -0.240 RESID 84 (G): CA 46.400 46.400 45.181 1.219 RESID 84 (G): H 8.450 8.450 8.200 0.250 RESID 85 (V): N 121.700 121.700 114.715 6.985 RESID 85 (V): C 172.400 172.400 174.008 -1.608 RESID 85 (V): CA 59.100 59.100 59.117 -0.017 RESID 85 (V): CB 35.600 35.600 34.826 0.774 RESID 85 (V): H 8.730 8.730 8.040 0.690 RESID 86 (G): N 113.200 113.200 109.987 3.213 RESID 86 (G): C 171.900 171.900 171.433 0.467 RESID 86 (G): CA 43.000 43.000 43.316 -0.316 RESID 86 (G): H 8.850 8.850 7.824 1.026 RESID 87 (Y): N 122.800 122.800 118.118 4.682 RESID 87 (Y): C 173.600 173.600 174.650 -1.050 RESID 87 (Y): CA 55.400 55.400 55.517 -0.117 RESID 87 (Y): CB 42.300 42.300 42.609 -0.309 RESID 87 (Y): H 9.040 9.040 7.572 1.468 RESID 88 (G): N 111.800 111.800 108.112 3.688 RESID 88 (G): C 174.100 174.100 171.911 2.189 RESID 88 (G): CA 44.100 44.100 44.635 -0.535 RESID 88 (G): H 7.890 7.890 9.144 -1.254 RESID 89 (K): N 106.400 106.400 121.650 -15.250 RESID 89 (K): CA 54.300 54.300 55.530 -1.230 RESID 89 (K): H 8.610 8.610 8.538 0.072 RESID 90 (F): CA 54.900 54.900 55.704 -0.804 RESID 91 (Q): N 121.600 121.600 121.406 0.194 RESID 91 (Q): C 175.900 175.900 175.274 0.626 RESID 91 (Q): CA 55.000 55.000 55.034 -0.034 RESID 91 (Q): CB 29.500 29.500 30.351 -0.851 RESID 91 (Q): H 8.270 8.270 8.837 -0.567 RESID 92 (T): N 116.500 116.500 115.392 1.108 RESID 92 (T): C 174.400 174.400 173.786 0.614 RESID 92 (T): CA 60.600 60.600 60.637 -0.037 RESID 92 (T): CB 69.100 69.100 70.624 -1.524 RESID 92 (T): H 8.400 8.400 8.410 -0.010 RESID 93 (T): N 115.600 115.600 118.405 -2.805 RESID 93 (T): C 174.400 174.400 173.897 0.503 RESID 93 (T): CA 61.300 61.300 62.590 -1.290 RESID 93 (T): CB 68.700 68.700 69.068 -0.368 RESID 93 (T): H 8.040 8.040 8.461 -0.421 RESID 94 (E): N 122.800 122.800 125.462 -2.662 RESID 94 (E): C 175.500 175.500 174.510 0.990 RESID 94 (E): CA 56.500 56.500 55.788 0.712 RESID 94 (E): CB 29.100 29.100 31.248 -2.148 RESID 94 (E): H 8.290 8.290 8.324 -0.034 RESID 95 (Y): N 119.700 119.700 120.171 -0.471 RESID 95 (Y): CA 55.100 55.100 55.710 -0.610 RESID 95 (Y): CB 37.600 37.600 37.807 -0.207 RESID 95 (Y): H 7.850 7.850 7.941 -0.091 RESID 96 (P): CA 63.400 63.400 63.603 -0.203 RESID 96 (P): CB 30.900 30.900 32.052 -1.152 RESID 97 (T): N 112.000 112.000 114.648 -2.648 RESID 97 (T): C 174.100 174.100 173.464 0.636 RESID 97 (T): CA 61.600 61.600 59.667 1.933 RESID 97 (T): CB 68.800 68.800 70.875 -2.075 RESID 97 (T): H 7.880 7.880 7.687 0.193 RESID 98 (Y): N 121.600 121.600 120.892 0.708 RESID 98 (Y): C 175.000 175.000 175.169 -0.169 RESID 98 (Y): CA 57.200 57.200 56.849 0.351 RESID 98 (Y): CB 37.800 37.800 39.041 -1.241 RESID 98 (Y): H 7.940 7.940 8.268 -0.328 RESID 99 (K): N 122.800 122.800 124.488 -1.688 RESID 99 (K): C 175.800 175.800 176.630 -0.830 RESID 99 (K): CA 55.600 55.600 55.177 0.423 RESID 99 (K): CB 32.100 32.100 34.093 -1.993 RESID 99 (K): H 7.990 7.990 8.507 -0.517 RESID 101 (D): N 122.400 122.400 118.156 4.244 RESID 101 (D): C 175.900 175.900 176.706 -0.806 RESID 101 (D): CA 53.700 53.700 53.613 0.087 RESID 101 (D): CB 40.700 40.700 42.607 -1.907 RESID 101 (D): H 8.360 8.360 7.817 0.543 RESID 102 (T): N 115.300 115.300 118.136 -2.836 RESID 102 (T): C 173.600 173.600 175.234 -1.634 RESID 102 (T): CA 61.300 61.300 64.721 -3.421 RESID 102 (T): CB 69.200 69.200 69.234 -0.034 RESID 102 (T): H 8.270 8.270 8.487 -0.217 RESID 104 (D): N 121.400 121.400 122.147 -0.747 RESID 104 (D): C 172.900 172.900 174.979 -2.079 RESID 104 (D): CA 53.400 53.400 53.712 -0.312 RESID 104 (D): CB 43.000 43.000 43.145 -0.145 RESID 104 (D): H 8.140 8.140 8.102 0.038 RESID 105 (Y): N 116.000 116.000 122.597 -6.597 RESID 105 (Y): C 176.100 176.100 173.699 2.401 RESID 105 (Y): CA 55.800 55.800 54.953 0.847 RESID 105 (Y): CB 41.200 41.200 41.628 -0.428 RESID 105 (Y): H 8.360 8.360 7.987 0.373 RESID 106 (G): N 107.800 107.800 107.063 0.737 RESID 106 (G): C 172.100 172.100 171.508 0.592 RESID 106 (G): CA 44.200 44.200 44.290 -0.090 RESID 106 (G): H 9.030 9.030 8.024 1.006 RESID 107 (F): N 120.500 120.500 117.379 3.121 RESID 107 (F): C 175.300 175.300 174.383 0.917 RESID 107 (F): CA 57.300 57.300 56.274 1.026 RESID 107 (F): CB 40.000 40.000 43.104 -3.104 RESID 107 (F): H 8.720 8.720 8.123 0.597 RESID 108 (S): N 121.500 121.500 114.927 6.573 RESID 108 (S): C 171.500 171.500 172.382 -0.882 RESID 108 (S): CA 55.900 55.900 56.813 -0.913 RESID 108 (S): CB 65.500 65.500 65.627 -0.127 RESID 108 (S): H 7.880 7.880 8.349 -0.469 RESID 109 (Y): N 117.900 117.900 122.593 -4.693 RESID 109 (Y): C 173.100 173.100 174.935 -1.835 RESID 109 (Y): CA 55.100 55.100 55.905 -0.805 RESID 109 (Y): CB 39.500 39.500 42.966 -3.466 RESID 109 (Y): H 8.510 8.510 8.555 -0.045 RESID 110 (G): N 105.900 105.900 107.296 -1.396 RESID 110 (G): C 171.400 171.400 171.527 -0.127 RESID 110 (G): CA 45.800 45.800 45.261 0.538 RESID 110 (G): H 8.810 8.810 8.541 0.269 RESID 111 (A): N 118.900 118.900 120.236 -1.336 RESID 111 (A): C 174.400 174.400 174.751 -0.351 RESID 111 (A): CA 50.700 50.700 50.654 0.046 RESID 111 (A): CB 21.800 21.800 22.660 -0.860 RESID 111 (A): H 8.140 8.140 7.798 0.342 RESID 112 (G): N 105.500 105.500 105.346 0.154 RESID 112 (G): C 169.600 169.600 171.314 -1.714 RESID 112 (G): CA 44.900 44.900 44.248 0.652 RESID 112 (G): H 7.640 7.640 7.607 0.033 RESID 113 (L): N 115.900 115.900 119.313 -3.413 RESID 113 (L): C 174.800 174.800 174.915 -0.115 RESID 113 (L): CA 52.300 52.300 53.915 -1.615 RESID 113 (L): CB 46.200 46.200 46.459 -0.259 RESID 113 (L): H 8.830 8.830 8.566 0.264 RESID 114 (Q): N 115.500 115.500 120.935 -5.435 RESID 114 (Q): C 176.500 176.500 174.566 1.934 RESID 114 (Q): CA 53.400 53.400 54.118 -0.718 RESID 114 (Q): CB 32.900 32.900 31.955 0.945 RESID 114 (Q): H 7.780 7.780 8.152 -0.372 RESID 115 (F): N 126.100 126.100 124.696 1.404 RESID 115 (F): C 175.300 175.300 174.229 1.071 RESID 115 (F): CA 54.800 54.800 56.234 -1.434 RESID 115 (F): CB 42.800 42.800 42.462 0.338 RESID 115 (F): H 9.630 9.630 8.825 0.805 RESID 116 (N): N 119.800 119.800 120.391 -0.591 RESID 116 (N): CA 50.900 50.900 49.907 0.993 RESID 116 (N): CB 40.400 40.400 38.233 2.167 RESID 116 (N): H 9.430 9.430 8.717 0.713 RESID 117 (P): CA 63.700 63.700 64.753 -1.053 RESID 118 (M): N 110.600 110.600 116.430 -5.830 RESID 118 (M): C 170.200 170.200 177.499 -7.299 RESID 118 (M): CA 53.800 53.800 57.262 -3.462 RESID 118 (M): CB 35.600 35.600 33.273 2.327 RESID 118 (M): H 7.240 7.240 8.317 -1.077 RESID 119 (E): N 120.000 120.000 117.079 2.921 RESID 119 (E): C 176.500 176.500 175.953 0.547 RESID 119 (E): CA 58.900 58.900 57.147 1.753 RESID 119 (E): CB 28.200 28.200 29.765 -1.565 RESID 119 (E): H 8.950 8.950 8.471 0.479 RESID 120 (N): N 112.000 112.000 118.443 -6.443 RESID 120 (N): C 174.500 174.500 173.831 0.669 RESID 120 (N): CA 53.000 53.000 53.804 -0.804 RESID 120 (N): CB 38.300 38.300 39.161 -0.861 RESID 120 (N): H 8.300 8.300 8.238 0.062 RESID 121 (V): N 118.000 118.000 118.218 -0.218 RESID 121 (V): C 174.400 174.400 173.409 0.991 RESID 121 (V): CA 60.300 60.300 60.113 0.187 RESID 121 (V): CB 34.900 34.900 35.018 -0.118 RESID 121 (V): H 7.540 7.540 7.360 0.180 RESID 122 (A): N 126.100 126.100 129.047 -2.947 RESID 122 (A): C 174.900 174.900 175.271 -0.371 RESID 122 (A): CA 49.300 49.300 49.747 -0.447 RESID 122 (A): CB 22.800 22.800 22.730 0.070 RESID 122 (A): H 8.130 8.130 8.197 -0.067 RESID 123 (L): N 119.800 119.800 120.950 -1.150 RESID 123 (L): C 174.300 174.300 175.736 -1.436 RESID 123 (L): CA 53.200 53.200 53.120 0.080 RESID 123 (L): CB 43.900 43.900 44.784 -0.884 RESID 123 (L): H 8.890 8.890 8.459 0.431 RESID 124 (D): N 126.600 126.600 120.241 6.359 RESID 124 (D): C 171.900 171.900 174.928 -3.028 RESID 124 (D): CA 53.500 53.500 51.727 1.773 RESID 124 (D): CB 47.000 47.000 43.018 3.982 RESID 124 (D): H 8.480 8.480 8.212 0.268 RESID 125 (F): N 123.000 123.000 122.003 0.997 RESID 125 (F): C 173.800 173.800 174.917 -1.117 RESID 125 (F): CA 55.300 55.300 56.725 -1.425 RESID 125 (F): CB 42.300 42.300 42.780 -0.480 RESID 125 (F): H 8.590 8.590 8.407 0.183 RESID 126 (S): N 118.700 118.700 117.099 1.601 RESID 126 (S): C 171.300 171.300 172.310 -1.010 RESID 126 (S): CA 57.800 57.800 57.215 0.585 RESID 126 (S): CB 66.600 66.600 66.325 0.275 RESID 126 (S): H 9.280 9.280 8.707 0.573 RESID 127 (Y): N 117.900 117.900 126.221 -8.321 RESID 127 (Y): C 174.100 174.100 173.587 0.513 RESID 127 (Y): CA 54.800 54.800 56.797 -1.997 RESID 127 (Y): CB 42.200 42.200 41.773 0.427 RESID 127 (Y): H 8.390 8.390 8.422 -0.032 RESID 128 (E): N 129.900 129.900 128.076 1.824 RESID 128 (E): C 172.200 172.200 174.063 -1.863 RESID 128 (E): CA 53.700 53.700 54.409 -0.709 RESID 128 (E): CB 33.400 33.400 33.521 -0.121 RESID 128 (E): H 8.430 8.430 8.081 0.349 RESID 129 (Q): N 127.300 127.300 126.953 0.347 RESID 129 (Q): C 173.600 173.600 174.196 -0.596 RESID 129 (Q): CA 53.000 53.000 54.520 -1.520 RESID 129 (Q): CB 31.000 31.000 32.553 -1.554 RESID 129 (Q): H 9.160 9.160 8.592 0.568 RESID 130 (S): N 118.300 118.300 121.043 -2.743 RESID 130 (S): C 173.700 173.700 172.970 0.730 RESID 130 (S): CA 56.100 56.100 56.593 -0.493 RESID 130 (S): CB 65.800 65.800 65.123 0.677 RESID 130 (S): H 8.410 8.410 8.615 -0.205 RESID 131 (R): N 126.500 126.500 126.376 0.124 RESID 131 (R): C 174.600 174.600 174.851 -0.251 RESID 131 (R): CA 54.900 54.900 55.090 -0.190 RESID 131 (R): CB 30.600 30.600 32.514 -1.914 RESID 131 (R): H 7.610 7.610 8.491 -0.881 RESID 132 (I): N 129.200 129.200 124.723 4.477 RESID 132 (I): C 175.200 175.200 175.435 -0.235 RESID 132 (I): CA 58.600 58.600 59.867 -1.268 RESID 132 (I): CB 38.300 38.300 39.311 -1.011 RESID 132 (I): H 8.680 8.680 8.247 0.433 RESID 133 (R): N 126.800 126.800 129.613 -2.813 RESID 133 (R): CA 57.700 57.700 57.385 0.315 RESID 133 (R): CB 27.200 27.200 28.601 -1.401 RESID 133 (R): H 9.310 9.310 9.058 0.252 RESID 135 (V): N 124.000 124.000 123.931 0.069 RESID 135 (V): C 174.500 174.500 174.699 -0.199 RESID 135 (V): CA 61.400 61.400 61.860 -0.460 RESID 135 (V): CB 32.200 32.200 33.534 -1.334 RESID 135 (V): H 8.130 8.130 7.378 0.752 RESID 136 (D): N 127.200 127.200 128.069 -0.869 RESID 136 (D): C 175.000 175.000 174.960 0.040 RESID 136 (D): CA 53.700 53.700 52.919 0.781 RESID 136 (D): CB 40.800 40.800 42.730 -1.931 RESID 136 (D): H 8.070 8.070 8.115 -0.045 RESID 137 (V): N 124.400 124.400 123.731 0.669 RESID 137 (V): C 174.800 174.800 175.064 -0.264 RESID 137 (V): CA 60.200 60.200 60.350 -0.150 RESID 137 (V): CB 32.400 32.400 34.188 -1.788 RESID 137 (V): H 8.680 8.680 8.246 0.434 RESID 138 (G): N 117.600 117.600 114.498 3.102 RESID 138 (G): C 172.700 172.700 172.200 0.500 RESID 138 (G): CA 44.300 44.300 43.533 0.767 RESID 138 (G): H 8.270 8.270 8.448 -0.178 RESID 139 (T): N 123.800 123.800 121.849 1.951 RESID 139 (T): C 172.000 172.000 173.101 -1.101 RESID 139 (T): CA 60.600 60.600 60.934 -0.334 RESID 139 (T): CB 69.600 69.600 71.385 -1.785 RESID 139 (T): H 8.680 8.680 8.013 0.667 RESID 140 (W): N 126.300 126.300 126.995 -0.695 RESID 140 (W): C 175.300 175.300 174.823 0.477 RESID 140 (W): CA 55.700 55.700 56.531 -0.831 RESID 140 (W): CB 32.200 32.200 31.599 0.601 RESID 140 (W): H 8.370 8.370 8.232 0.138 RESID 141 (I): N 122.700 122.700 122.990 -0.290 RESID 141 (I): C 174.700 174.700 173.230 1.470 RESID 141 (I): CA 60.000 60.000 59.196 0.804 RESID 141 (I): CB 40.300 40.300 41.999 -1.699 RESID 141 (I): H 8.870 8.870 8.262 0.608 RESID 142 (A): N 127.300 127.300 128.525 -1.225 RESID 142 (A): C 175.600 175.600 175.286 0.314 RESID 142 (A): CA 50.300 50.300 50.151 0.149 RESID 142 (A): CB 21.700 21.700 22.993 -1.293 RESID 142 (A): H 8.160 8.160 7.919 0.241 RESID 143 (G): N 108.500 108.500 107.329 1.171 RESID 143 (G): C 172.000 172.000 171.907 0.093 RESID 143 (G): CA 44.900 44.900 44.933 -0.033 RESID 143 (G): H 9.470 9.470 8.019 1.451 RESID 144 (V): N 113.500 113.500 113.807 -0.307 RESID 144 (V): C 173.700 173.700 174.115 -0.415 RESID 144 (V): CA 57.900 57.900 58.380 -0.479 RESID 144 (V): CB 35.300 35.300 35.242 0.058 RESID 144 (V): H 8.630 8.630 8.434 0.196 RESID 145 (G): N 107.400 107.400 108.240 -0.840 RESID 145 (G): C 171.300 171.300 171.758 -0.458 RESID 145 (G): CA 46.000 46.000 44.094 1.906 RESID 145 (G): H 8.400 8.400 7.950 0.450 RESID 146 (Y): N 119.200 119.200 119.626 -0.426 RESID 146 (Y): C 172.400 172.400 174.957 -2.557 RESID 146 (Y): CA 55.000 55.000 56.621 -1.621 RESID 146 (Y): CB 42.900 42.900 43.142 -0.242 RESID 146 (Y): H 8.040 8.040 8.616 -0.576 RESID 147 (R): N 125.800 125.800 121.716 4.084 RESID 147 (R): C 174.200 174.200 175.095 -0.895 RESID 147 (R): CA 53.100 53.100 54.862 -1.762 RESID 147 (R): CB 32.400 32.400 33.513 -1.113 RESID 147 (R): H 7.720 7.720 8.656 -0.936 N HA C CA CB H RESID 3 (S): 1.152 ----- 2.419 -0.812 -0.724 0.565 RESID 4 (T): 1.283 ----- 1.705 0.389 -1.256 0.137 RESID 5 (V): 2.664 ----- 0.250 -0.519 -2.137 0.036 RESID 6 (T): -5.339 ----- -0.720 -1.199 -1.717 0.779 RESID 7 (G): -0.576 ----- 0.275 -0.655 ----- 0.308 RESID 8 (G): -1.738 ----- 0.902 0.375 ----- 0.702 RESID 9 (Y): 3.804 ----- -0.546 1.876 -0.850 0.136 RESID 10 (A): 3.637 ----- -0.777 -2.435 -0.641 -1.518 RESID 11 (Q): -1.978 ----- 0.616 -0.381 -0.047 -0.076 RESID 12 (S): 3.219 ----- -0.393 -0.237 -2.380 0.462 RESID 13 (D): 0.263 ----- 0.157 -0.673 -1.320 0.584 RESID 14 (A): -1.248 ----- -0.795 -0.466 -0.553 -0.130 RESID 15 (Q): -3.777 ----- 0.147 0.661 -1.431 -0.066 RESID 16 (G): 0.015 ----- 0.144 -0.262 ----- -0.189 RESID 17 (Q): -0.057 ----- 1.166 0.587 -2.695 0.435 RESID 18 (M): -0.259 ----- -0.803 0.556 -1.517 0.110 RESID 19 (N): 0.514 ----- 0.778 -1.774 1.203 -0.626 RESID 20 (K): 2.427 ----- 0.313 0.204 -2.893 0.143 RESID 21 (M): 1.734 ----- -0.267 0.274 -2.477 0.297 RESID 22 (G): 3.648 ----- 2.850 -0.727 ----- 0.159 RESID 23 (G): 1.510 ----- 0.892 1.268 ----- 0.171 RESID 24 (F): 5.160 ----- -4.631 -1.532 -0.793 0.869 RESID 25 (N): 0.016 ----- -1.499 -1.598 0.129 -0.425 RESID 26 (L): 5.024 ----- -0.594 -0.757 1.022 1.160 RESID 27 (K): -2.542 ----- -0.672 0.593 0.325 0.827 RESID 28 (Y): -0.214 ----- -3.145 -0.872 -0.234 0.002 RESID 29 (R): 8.696 ----- -1.926 -1.773 -0.477 0.011 RESID 30 (Y): 1.634 ----- 1.009 -0.539 0.053 0.502 RESID 31 (E): 1.579 ----- -0.034 0.704 -1.623 0.027 RESID 32 (E): -3.250 ----- -0.091 -1.126 -1.349 0.452 RESID 33 (D): -5.802 ----- 0.339 -0.969 -0.694 -0.144 RESID 34 (N): -1.876 ----- -0.819 -0.365 -1.854 -0.058 RESID 35 (S): -2.371 ----- ----- -1.839 0.431 -0.687 RESID 36 (P): ----- ----- ----- 0.112 -0.994 ----- RESID 37 (L): -0.019 ----- -0.512 -0.427 -2.105 -0.260 RESID 38 (G): 5.638 ----- -0.084 -0.037 ----- 0.746 RESID 39 (V): -9.887 ----- -2.985 -2.411 0.863 -0.174 RESID 40 (I): -1.241 ----- -3.139 -1.400 2.397 0.777 RESID 41 (G): -2.216 ----- -0.311 -1.225 ----- 0.479 RESID 42 (S): -2.701 ----- -0.759 -0.377 -3.191 1.362 RESID 43 (F): 3.469 ----- -2.708 -0.853 0.883 0.740 RESID 44 (T): 6.706 ----- -2.226 -1.032 -1.503 0.132 RESID 45 (Y): -0.013 ----- -1.582 -1.222 -1.018 -0.921 RESID 46 (T): 3.361 ----- -1.792 -1.179 -1.054 -0.724 RESID 47 (E): -10.189 ----- ----- -0.505 -1.822 -0.680 RESID 48 (K): ----- ----- ----- 0.397 ----- ----- RESID 49 (S): 3.042 ----- 0.351 0.586 -0.895 0.233 RESID 50 (R): -1.747 ----- 1.069 0.362 -2.190 0.178 RESID 51 (T): -3.863 ----- 0.636 -0.502 -0.624 -0.093 RESID 52 (A): -1.868 ----- 0.252 0.939 -2.672 0.435 RESID 53 (S): -1.296 ----- -1.298 -2.242 -0.709 -0.418 RESID 54 (S): 1.968 ----- -0.272 -0.711 -0.867 0.145 RESID 55 (G): -0.653 ----- -0.249 -0.123 ----- 0.310 RESID 56 (D): -0.088 ----- -0.046 0.684 -1.072 0.147 RESID 57 (Y): 3.702 ----- -0.489 -0.714 -2.526 -0.238 RESID 58 (N): -1.435 ----- -0.246 -0.312 -1.420 -0.589 RESID 59 (K): -3.802 ----- -3.637 -1.002 0.802 -0.581 RESID 60 (N): -2.901 ----- 1.176 -0.431 -1.974 -0.517 RESID 61 (Q): -3.930 ----- -0.080 -0.639 1.325 -0.049 RESID 62 (Y): -2.916 ----- -2.006 -0.031 -2.884 0.003 RESID 63 (Y): 0.757 ----- 0.886 -0.152 -0.428 0.291 RESID 64 (G): -1.518 ----- 2.277 -0.282 ----- 0.206 RESID 65 (I): 8.168 ----- -0.065 1.020 -1.607 0.586 RESID 66 (T): 1.325 ----- -0.851 -1.116 0.936 0.820 RESID 67 (A): -2.874 ----- 1.118 0.182 -0.487 0.676 RESID 68 (G): -2.716 ----- ----- 0.967 ----- 0.885 RESID 69 (P): ----- ----- ----- -1.230 -0.593 ----- RESID 70 (A): -0.013 ----- 0.122 -1.956 -1.694 0.031 RESID 71 (Y): 6.124 ----- -1.279 -1.708 -0.201 0.805 RESID 72 (R): 7.865 ----- -1.761 0.544 -2.996 0.038 RESID 73 (I): 8.598 ----- 1.525 0.807 ----- -0.022 RESID 74 (N): -4.625 ----- -0.565 -1.545 -3.269 0.036 RESID 75 (D): -5.200 ----- -0.493 0.146 -1.743 -0.317 RESID 76 (W): -7.816 ----- 1.242 -0.948 ----- 0.174 RESID 77 (A): -4.447 ----- -0.080 -1.011 3.176 -0.462 RESID 78 (S): -0.078 ----- 2.786 -0.631 -0.827 0.076 RESID 79 (I): -2.329 ----- -1.159 -1.509 -0.530 0.671 RESID 80 (Y): -3.395 ----- -0.482 -0.262 -0.489 -0.210 RESID 81 (G): -2.000 ----- -1.393 -0.661 ----- -0.288 RESID 82 (V): -7.068 ----- 0.340 -2.288 -0.644 -0.375 RESID 83 (V): -6.800 ----- -0.749 -1.324 ----- 0.571 RESID 84 (G): -1.594 ----- -0.240 1.219 ----- 0.250 RESID 85 (V): 6.985 ----- -1.608 -0.017 0.774 0.690 RESID 86 (G): 3.213 ----- 0.467 -0.316 ----- 1.026 RESID 87 (Y): 4.682 ----- -1.050 -0.117 -0.309 1.468 RESID 88 (G): 3.688 ----- 2.189 -0.535 ----- -1.254 RESID 89 (K): -15.250 ----- ----- -1.230 ----- 0.072 RESID 90 (F): ----- ----- ----- -0.804 ----- ----- RESID 91 (Q): 0.194 ----- 0.626 -0.034 -0.851 -0.567 RESID 92 (T): 1.108 ----- 0.614 -0.037 -1.524 -0.010 RESID 93 (T): -2.805 ----- 0.503 -1.290 -0.368 -0.421 RESID 94 (E): -2.662 ----- 0.990 0.712 -2.148 -0.034 RESID 95 (Y): -0.471 ----- ----- -0.610 -0.207 -0.091 RESID 96 (P): ----- ----- ----- -0.203 -1.152 ----- RESID 97 (T): -2.648 ----- 0.636 1.933 -2.075 0.193 RESID 98 (Y): 0.708 ----- -0.169 0.351 -1.241 -0.328 RESID 99 (K): -1.688 ----- -0.830 0.423 -1.993 -0.517 RESID 101 (D): 4.244 ----- -0.806 0.087 -1.907 0.543 RESID 102 (T): -2.836 ----- -1.634 -3.421 -0.034 -0.217 RESID 104 (D): -0.747 ----- -2.079 -0.312 -0.145 0.038 RESID 105 (Y): -6.597 ----- 2.401 0.847 -0.428 0.373 RESID 106 (G): 0.737 ----- 0.592 -0.090 ----- 1.006 RESID 107 (F): 3.121 ----- 0.917 1.026 -3.104 0.597 RESID 108 (S): 6.573 ----- -0.882 -0.913 -0.127 -0.469 RESID 109 (Y): -4.693 ----- -1.835 -0.805 -3.466 -0.045 RESID 110 (G): -1.396 ----- -0.127 0.538 ----- 0.269 RESID 111 (A): -1.336 ----- -0.351 0.046 -0.860 0.342 RESID 112 (G): 0.154 ----- -1.714 0.652 ----- 0.033 RESID 113 (L): -3.413 ----- -0.115 -1.615 -0.259 0.264 RESID 114 (Q): -5.435 ----- 1.934 -0.718 0.945 -0.372 RESID 115 (F): 1.404 ----- 1.071 -1.434 0.338 0.805 RESID 116 (N): -0.591 ----- ----- 0.993 2.167 0.713 RESID 117 (P): ----- ----- ----- -1.053 ----- ----- RESID 118 (M): -5.830 ----- -7.299 -3.462 2.327 -1.077 RESID 119 (E): 2.921 ----- 0.547 1.753 -1.565 0.479 RESID 120 (N): -6.443 ----- 0.669 -0.804 -0.861 0.062 RESID 121 (V): -0.218 ----- 0.991 0.187 -0.118 0.180 RESID 122 (A): -2.947 ----- -0.371 -0.447 0.070 -0.067 RESID 123 (L): -1.150 ----- -1.436 0.080 -0.884 0.431 RESID 124 (D): 6.359 ----- -3.028 1.773 3.982 0.268 RESID 125 (F): 0.997 ----- -1.117 -1.425 -0.480 0.183 RESID 126 (S): 1.601 ----- -1.010 0.585 0.275 0.573 RESID 127 (Y): -8.321 ----- 0.513 -1.997 0.427 -0.032 RESID 128 (E): 1.824 ----- -1.863 -0.709 -0.121 0.349 RESID 129 (Q): 0.347 ----- -0.596 -1.520 -1.554 0.568 RESID 130 (S): -2.743 ----- 0.730 -0.493 0.677 -0.205 RESID 131 (R): 0.124 ----- -0.251 -0.190 -1.914 -0.881 RESID 132 (I): 4.477 ----- -0.235 -1.268 -1.011 0.433 RESID 133 (R): -2.813 ----- ----- 0.315 -1.401 0.252 RESID 135 (V): 0.069 ----- -0.199 -0.460 -1.334 0.752 RESID 136 (D): -0.869 ----- 0.040 0.781 -1.931 -0.045 RESID 137 (V): 0.669 ----- -0.264 -0.150 -1.788 0.434 RESID 138 (G): 3.102 ----- 0.500 0.767 ----- -0.178 RESID 139 (T): 1.951 ----- -1.101 -0.334 -1.785 0.667 RESID 140 (W): -0.695 ----- 0.477 -0.831 0.601 0.138 RESID 141 (I): -0.290 ----- 1.470 0.804 -1.699 0.608 RESID 142 (A): -1.225 ----- 0.314 0.149 -1.293 0.241 RESID 143 (G): 1.171 ----- 0.093 -0.033 ----- 1.451 RESID 144 (V): -0.307 ----- -0.415 -0.479 0.058 0.196 RESID 145 (G): -0.840 ----- -0.458 1.906 ----- 0.450 RESID 146 (Y): -0.426 ----- -2.557 -1.621 -0.242 -0.576 RESID 147 (R): 4.084 ----- -0.895 -1.762 -1.113 -0.936 DATA CS_STAT_INFO N RMS: 3.908 ppm Count: 137 Average Difference: 0.375 +/- 3.904 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.460 ppm Count: 130 Average Difference: 0.309 +/- 1.432 ppm DATA CS_STAT_INFO CA RMS: 1.078 ppm Count: 143 Average Difference: 0.407 +/- 1.001 ppm DATA CS_STAT_INFO CB RMS: 1.533 ppm Count: 116 Average Difference: 0.786 +/- 1.322 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 137 Average Difference: -0.138 +/- 0.522 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (T): N 112.900 112.900 116.939 -4.039 RESID 2 (T): C 173.400 173.400 173.070 0.330 RESID 2 (T): CA 60.600 60.600 62.653 -2.053 RESID 2 (T): CB 71.600 71.600 71.283 0.317 RESID 2 (T): H 8.280 8.280 7.783 0.497 RESID 3 (S): N 120.900 120.900 119.700 1.200 RESID 3 (S): C 175.500 175.500 173.077 2.423 RESID 3 (S): CA 56.500 56.500 57.237 -0.737 RESID 3 (S): CB 65.000 65.000 65.331 -0.331 RESID 3 (S): H 8.860 8.860 8.637 0.223 RESID 4 (T): N 116.800 116.800 122.867 -6.067 RESID 4 (T): C 174.500 174.500 173.177 1.323 RESID 4 (T): CA 60.900 60.900 61.666 -0.766 RESID 4 (T): CB 70.200 70.200 71.526 -1.326 RESID 4 (T): H 8.550 8.550 8.232 0.318 RESID 5 (V): N 128.800 128.800 122.992 5.808 RESID 5 (V): C 174.500 174.500 174.439 0.061 RESID 5 (V): CA 59.300 59.300 59.350 -0.050 RESID 5 (V): CB 33.500 33.500 33.551 -0.051 RESID 5 (V): H 8.590 8.590 8.573 0.017 RESID 6 (T): N 115.300 115.300 122.043 -6.743 RESID 6 (T): C 172.800 172.800 173.380 -0.580 RESID 6 (T): CA 58.300 58.300 60.875 -2.575 RESID 6 (T): CB 70.500 70.500 72.439 -1.939 RESID 6 (T): H 8.700 8.700 8.002 0.698 RESID 7 (G): N 105.800 105.800 109.245 -3.445 RESID 7 (G): C 172.300 172.300 172.023 0.277 RESID 7 (G): CA 44.100 44.100 43.820 0.280 RESID 7 (G): H 8.610 8.610 8.547 0.063 RESID 8 (G): N 106.400 106.400 108.252 -1.852 RESID 8 (G): C 172.900 172.900 171.932 0.968 RESID 8 (G): CA 45.500 45.500 45.144 0.356 RESID 8 (G): H 9.000 9.000 8.236 0.764 RESID 9 (Y): N 121.000 121.000 117.022 3.978 RESID 9 (Y): C 172.500 172.500 172.977 -0.477 RESID 9 (Y): CA 56.800 56.800 54.920 1.880 RESID 9 (Y): CB 40.500 40.500 41.287 -0.787 RESID 9 (Y): H 8.190 8.190 7.981 0.209 RESID 10 (A): N 126.600 126.600 122.917 3.683 RESID 10 (A): C 174.200 174.200 175.598 -1.398 RESID 10 (A): CA 48.200 48.200 50.247 -2.047 RESID 10 (A): CB 22.200 22.200 22.758 -0.557 RESID 10 (A): H 6.970 6.970 8.446 -1.476 RESID 11 (Q): N 119.300 119.300 119.515 -0.215 RESID 11 (Q): C 175.300 175.300 175.436 -0.136 RESID 11 (Q): CA 53.700 53.700 53.361 0.339 RESID 11 (Q): CB 32.500 32.500 32.574 -0.074 RESID 11 (Q): H 8.290 8.290 8.183 0.107 RESID 12 (S): N 124.100 124.100 118.309 5.791 RESID 12 (S): C 172.500 172.500 172.981 -0.481 RESID 12 (S): CA 56.900 56.900 57.581 -0.680 RESID 12 (S): CB 63.600 63.600 66.177 -2.577 RESID 12 (S): H 9.220 9.220 8.854 0.366 RESID 13 (D): N 123.900 123.900 123.046 0.854 RESID 13 (D): C 174.600 174.600 174.317 0.283 RESID 13 (D): CA 52.500 52.500 52.740 -0.240 RESID 13 (D): CB 41.900 41.900 44.430 -2.530 RESID 13 (D): H 9.080 9.080 8.520 0.560 RESID 14 (A): N 127.700 127.700 128.409 -0.709 RESID 14 (A): C 176.000 176.000 176.452 -0.452 RESID 14 (A): CA 49.800 49.800 50.461 -0.661 RESID 14 (A): CB 19.400 19.400 20.176 -0.776 RESID 14 (A): H 8.550 8.550 8.537 0.013 RESID 15 (Q): N 122.400 122.400 126.427 -4.027 RESID 15 (Q): C 176.500 176.500 176.690 -0.190 RESID 15 (Q): CA 56.800 56.800 56.735 0.065 RESID 15 (Q): CB 27.900 27.900 29.388 -1.488 RESID 15 (Q): H 8.310 8.310 8.368 -0.058 RESID 16 (G): N 112.200 112.200 113.345 -1.145 RESID 16 (G): C 174.400 174.400 174.205 0.195 RESID 16 (G): CA 44.900 44.900 45.169 -0.269 RESID 16 (G): H 8.590 8.590 8.609 -0.019 RESID 17 (Q): N 119.300 119.300 119.557 -0.257 RESID 17 (Q): C 176.100 176.100 175.171 0.929 RESID 17 (Q): CA 54.600 54.600 54.448 0.152 RESID 17 (Q): CB 28.400 28.400 31.455 -3.055 RESID 17 (Q): H 8.080 8.080 7.737 0.343 RESID 18 (M): N 119.800 119.800 119.895 -0.095 RESID 18 (M): C 175.400 175.400 176.463 -1.063 RESID 18 (M): CA 55.700 55.700 54.915 0.785 RESID 18 (M): CB 31.800 31.800 33.540 -1.740 RESID 18 (M): H 8.370 8.370 8.304 0.066 RESID 19 (N): N 117.900 117.900 118.255 -0.355 RESID 19 (N): C 174.400 174.400 173.438 0.962 RESID 19 (N): CA 52.300 52.300 53.724 -1.424 RESID 19 (N): CB 39.400 39.400 38.983 0.417 RESID 19 (N): H 7.990 7.990 8.456 -0.466 RESID 20 (K): N 120.800 120.800 123.879 -3.079 RESID 20 (K): C 176.300 176.300 175.976 0.324 RESID 20 (K): CA 55.700 55.700 56.541 -0.841 RESID 20 (K): CB 31.900 31.900 33.815 -1.915 RESID 20 (K): H 8.340 8.340 8.269 0.071 RESID 21 (M): N 120.000 120.000 120.909 -0.909 RESID 21 (M): C 175.000 175.000 175.140 -0.140 RESID 21 (M): CA 54.500 54.500 54.419 0.081 RESID 21 (M): CB 34.600 34.600 37.079 -2.479 RESID 21 (M): H 8.480 8.480 8.159 0.321 RESID 22 (G): N 110.900 110.900 107.743 3.157 RESID 22 (G): C 175.000 175.000 172.251 2.749 RESID 22 (G): CA 43.600 43.600 44.341 -0.741 RESID 22 (G): H 8.370 8.370 8.321 0.049 RESID 23 (G): N 110.600 110.600 109.944 0.656 RESID 23 (G): C 172.400 172.400 171.610 0.790 RESID 23 (G): CA 45.900 45.900 44.193 1.707 RESID 23 (G): H 8.200 8.200 8.144 0.056 RESID 24 (F): N 121.900 121.900 116.928 4.972 RESID 24 (F): C 169.600 169.600 174.285 -4.685 RESID 24 (F): CA 54.600 54.600 56.212 -1.612 RESID 24 (F): CB 43.000 43.000 43.830 -0.830 RESID 24 (F): H 9.310 9.310 8.537 0.773 RESID 25 (N): N 117.900 117.900 117.856 0.044 RESID 25 (N): C 172.100 172.100 173.766 -1.666 RESID 25 (N): CA 50.600 50.600 52.089 -1.489 RESID 25 (N): CB 42.100 42.100 41.900 0.200 RESID 25 (N): H 8.390 8.390 8.830 -0.440 RESID 26 (L): N 125.500 125.500 120.518 4.982 RESID 26 (L): C 175.400 175.400 176.072 -0.672 RESID 26 (L): CA 53.100 53.100 53.893 -0.793 RESID 26 (L): CB 46.200 46.200 45.284 0.916 RESID 26 (L): H 9.260 9.260 8.096 1.164 RESID 27 (K): N 117.600 117.600 119.726 -2.126 RESID 27 (K): C 174.700 174.700 175.624 -0.924 RESID 27 (K): CA 55.000 55.000 54.477 0.523 RESID 27 (K): CB 36.300 36.300 36.256 0.044 RESID 27 (K): H 8.770 8.770 8.260 0.510 RESID 28 (Y): N 120.700 120.700 121.233 -0.533 RESID 28 (Y): C 172.300 172.300 175.034 -2.734 RESID 28 (Y): CA 55.700 55.700 56.835 -1.135 RESID 28 (Y): CB 41.600 41.600 42.227 -0.627 RESID 28 (Y): H 8.330 8.330 8.456 -0.126 RESID 29 (R): N 129.600 129.600 122.388 7.212 RESID 29 (R): C 172.500 172.500 174.259 -1.759 RESID 29 (R): CA 52.700 52.700 54.427 -1.727 RESID 29 (R): CB 33.900 33.900 34.885 -0.985 RESID 29 (R): H 8.700 8.700 8.513 0.187 RESID 30 (Y): N 126.300 126.300 125.882 0.418 RESID 30 (Y): C 174.800 174.800 173.634 1.166 RESID 30 (Y): CA 56.500 56.500 57.158 -0.658 RESID 30 (Y): CB 42.000 42.000 42.415 -0.415 RESID 30 (Y): H 8.820 8.820 8.300 0.520 RESID 31 (E): N 128.000 128.000 124.214 3.786 RESID 31 (E): C 174.200 174.200 174.895 -0.695 RESID 31 (E): CA 54.500 54.500 53.855 0.645 RESID 31 (E): CB 31.900 31.900 32.848 -0.948 RESID 31 (E): H 8.190 8.190 8.054 0.136 RESID 32 (E): N 121.200 121.200 123.531 -2.331 RESID 32 (E): C 176.600 176.600 176.843 -0.243 RESID 32 (E): CA 54.100 54.100 55.354 -1.254 RESID 32 (E): CB 29.900 29.900 31.265 -1.365 RESID 32 (E): H 8.990 8.990 8.694 0.296 RESID 33 (D): N 120.900 120.900 123.982 -3.082 RESID 33 (D): C 176.700 176.700 176.785 -0.085 RESID 33 (D): CA 55.400 55.400 56.817 -1.417 RESID 33 (D): CB 39.800 39.800 40.829 -1.029 RESID 33 (D): H 8.510 8.510 8.883 -0.373 RESID 34 (N): N 114.600 114.600 116.544 -1.944 RESID 34 (N): C 174.100 174.100 174.585 -0.485 RESID 34 (N): CA 53.100 53.100 53.733 -0.633 RESID 34 (N): CB 37.400 37.400 39.616 -2.216 RESID 34 (N): H 8.370 8.370 8.610 -0.240 RESID 35 (S): N 112.400 112.400 115.156 -2.756 RESID 35 (S): CA 54.000 54.000 57.115 -3.115 RESID 35 (S): CB 64.400 64.400 64.162 0.238 RESID 35 (S): H 7.140 7.140 7.901 -0.761 RESID 36 (P): CA 62.900 62.900 63.106 -0.206 RESID 36 (P): CB 31.200 31.200 32.226 -1.026 RESID 37 (L): N 122.800 122.800 122.216 0.584 RESID 37 (L): C 176.200 176.200 176.530 -0.330 RESID 37 (L): CA 53.500 53.500 53.953 -0.453 RESID 37 (L): CB 43.100 43.100 44.967 -1.867 RESID 37 (L): H 7.840 7.840 8.058 -0.218 RESID 38 (G): N 116.500 116.500 110.463 6.037 RESID 38 (G): C 172.700 172.700 173.148 -0.448 RESID 38 (G): CA 44.300 44.300 44.390 -0.090 RESID 38 (G): H 8.970 8.970 8.400 0.570 RESID 39 (V): N 116.200 116.200 121.454 -5.254 RESID 39 (V): C 171.700 171.700 173.845 -2.145 RESID 39 (V): CA 58.700 58.700 59.138 -0.438 RESID 39 (V): CB 35.400 35.400 33.589 1.811 RESID 39 (V): H 7.880 7.880 7.676 0.204 RESID 40 (I): N 124.500 124.500 124.855 -0.355 RESID 40 (I): C 171.600 171.600 174.808 -3.208 RESID 40 (I): CA 58.200 58.200 59.836 -1.635 RESID 40 (I): CB 43.700 43.700 41.099 2.601 RESID 40 (I): H 9.050 9.050 8.342 0.708 RESID 41 (G): N 111.400 111.400 113.103 -1.703 RESID 41 (G): C 171.900 171.900 172.166 -0.266 RESID 41 (G): CA 42.800 42.800 43.927 -1.127 RESID 41 (G): H 8.850 8.850 8.375 0.475 RESID 42 (S): N 116.500 116.500 118.703 -2.203 RESID 42 (S): C 171.900 171.900 173.283 -1.383 RESID 42 (S): CA 55.900 55.900 55.934 -0.033 RESID 42 (S): CB 62.300 62.300 66.225 -3.925 RESID 42 (S): H 9.080 9.080 7.746 1.334 RESID 43 (F): N 128.900 128.900 123.032 5.868 RESID 43 (F): C 172.600 172.600 175.942 -3.342 RESID 43 (F): CA 55.800 55.800 56.625 -0.825 RESID 43 (F): CB 42.700 42.700 41.191 1.509 RESID 43 (F): H 9.170 9.170 8.366 0.804 RESID 44 (T): N 126.300 126.300 119.769 6.531 RESID 44 (T): C 171.100 171.100 173.456 -2.356 RESID 44 (T): CA 60.000 60.000 61.148 -1.148 RESID 44 (T): CB 69.700 69.700 71.018 -1.318 RESID 44 (T): H 8.710 8.710 8.446 0.264 RESID 45 (Y): N 125.400 125.400 126.497 -1.097 RESID 45 (Y): C 173.800 173.800 175.400 -1.600 RESID 45 (Y): CA 55.400 55.400 56.581 -1.181 RESID 45 (Y): CB 40.700 40.700 41.220 -0.520 RESID 45 (Y): H 8.080 8.080 8.985 -0.905 RESID 46 (T): N 117.200 117.200 120.353 -3.153 RESID 46 (T): C 171.600 171.600 173.035 -1.435 RESID 46 (T): CA 58.500 58.500 61.203 -2.703 RESID 46 (T): CB 71.100 71.100 71.404 -0.305 RESID 46 (T): H 8.500 8.500 8.995 -0.495 RESID 47 (E): N 111.600 111.600 125.070 -13.470 RESID 47 (E): CA 54.100 54.100 54.566 -0.466 RESID 47 (E): CB 32.100 32.100 34.057 -1.957 RESID 47 (E): H 8.130 8.130 9.004 -0.874 RESID 48 (K): CA 55.900 55.900 55.496 0.404 RESID 49 (S): N 123.300 123.300 120.127 3.173 RESID 49 (S): C 174.100 174.100 174.731 -0.631 RESID 49 (S): CA 58.000 58.000 57.974 0.026 RESID 49 (S): CB 63.700 63.700 64.014 -0.314 RESID 49 (S): H 8.880 8.880 8.603 0.277 RESID 50 (R): N 123.700 123.700 124.491 -0.791 RESID 50 (R): C 176.100 176.100 176.059 0.041 RESID 50 (R): CA 55.900 55.900 56.767 -0.867 RESID 50 (R): CB 30.600 30.600 31.031 -0.431 RESID 50 (R): H 8.530 8.530 8.269 0.261 RESID 51 (T): N 115.100 115.100 113.512 1.588 RESID 51 (T): C 174.400 174.400 173.647 0.753 RESID 51 (T): CA 61.100 61.100 60.998 0.102 RESID 51 (T): CB 69.200 69.200 70.582 -1.383 RESID 51 (T): H 8.200 8.200 8.227 -0.027 RESID 52 (A): N 126.300 126.300 126.513 -0.213 RESID 52 (A): C 178.100 178.100 176.980 1.120 RESID 52 (A): CA 52.000 52.000 51.611 0.390 RESID 52 (A): CB 18.800 18.800 19.301 -0.501 RESID 52 (A): H 8.400 8.400 8.425 -0.025 RESID 53 (S): N 115.000 115.000 118.675 -3.675 RESID 53 (S): C 174.800 174.800 175.843 -1.043 RESID 53 (S): CA 58.500 58.500 58.831 -0.331 RESID 53 (S): CB 62.500 62.500 63.263 -0.763 RESID 53 (S): H 8.260 8.260 8.848 -0.588 RESID 54 (S): N 116.700 116.700 120.185 -3.485 RESID 54 (S): C 175.000 175.000 175.560 -0.560 RESID 54 (S): CA 58.300 58.300 59.745 -1.446 RESID 54 (S): CB 62.700 62.700 63.474 -0.774 RESID 54 (S): H 8.020 8.020 8.418 -0.398 RESID 55 (G): N 110.700 110.700 108.634 2.066 RESID 55 (G): C 173.700 173.700 173.689 0.011 RESID 55 (G): CA 44.700 44.700 45.072 -0.372 RESID 55 (G): H 8.180 8.180 8.528 -0.348 RESID 56 (D): N 120.500 120.500 118.828 1.672 RESID 56 (D): C 175.500 175.500 175.203 0.297 RESID 56 (D): CA 53.700 53.700 53.073 0.627 RESID 56 (D): CB 40.500 40.500 43.196 -2.696 RESID 56 (D): H 7.840 7.840 7.890 -0.050 RESID 57 (Y): N 120.800 120.800 124.254 -3.454 RESID 57 (Y): C 175.500 175.500 174.533 0.967 RESID 57 (Y): CA 57.100 57.100 59.248 -2.148 RESID 57 (Y): CB 37.900 37.900 39.248 -1.348 RESID 57 (Y): H 8.070 8.070 8.578 -0.508 RESID 58 (N): N 121.200 121.200 125.651 -4.451 RESID 58 (N): C 173.900 173.900 173.382 0.518 RESID 58 (N): CA 52.500 52.500 52.955 -0.455 RESID 58 (N): CB 39.100 39.100 40.630 -1.530 RESID 58 (N): H 8.190 8.190 8.110 0.080 RESID 59 (K): N 120.700 120.700 125.161 -4.461 RESID 59 (K): C 171.600 171.600 174.532 -2.932 RESID 59 (K): CA 55.200 55.200 55.409 -0.209 RESID 59 (K): CB 33.800 33.800 34.821 -1.021 RESID 59 (K): H 8.110 8.110 8.548 -0.438 RESID 60 (N): N 122.100 122.100 124.170 -2.070 RESID 60 (N): C 175.200 175.200 173.763 1.437 RESID 60 (N): CA 51.800 51.800 52.266 -0.466 RESID 60 (N): CB 39.800 39.800 41.352 -1.552 RESID 60 (N): H 8.270 8.270 8.752 -0.482 RESID 61 (Q): N 119.800 119.800 122.935 -3.135 RESID 61 (Q): C 173.400 173.400 174.497 -1.097 RESID 61 (Q): CA 54.400 54.400 54.458 -0.058 RESID 61 (Q): CB 34.900 34.900 33.093 1.808 RESID 61 (Q): H 8.470 8.470 8.243 0.227 RESID 62 (Y): N 122.900 122.900 120.362 2.538 RESID 62 (Y): C 171.500 171.500 175.039 -3.539 RESID 62 (Y): CA 56.400 56.400 56.099 0.301 RESID 62 (Y): CB 39.800 39.800 41.848 -2.048 RESID 62 (Y): H 8.550 8.550 8.723 -0.173 RESID 63 (Y): N 123.100 123.100 124.215 -1.115 RESID 63 (Y): C 174.000 174.000 173.951 0.049 RESID 63 (Y): CA 54.300 54.300 55.306 -1.006 RESID 63 (Y): CB 41.400 41.400 42.812 -1.412 RESID 63 (Y): H 8.270 8.270 8.805 -0.535 RESID 64 (G): N 106.200 106.200 113.344 -7.144 RESID 64 (G): C 174.200 174.200 171.784 2.416 RESID 64 (G): CA 44.200 44.200 43.830 0.370 RESID 64 (G): H 8.580 8.580 8.336 0.244 RESID 65 (I): N 127.900 127.900 124.582 3.318 RESID 65 (I): C 174.400 174.400 174.897 -0.497 RESID 65 (I): CA 59.700 59.700 58.362 1.337 RESID 65 (I): CB 39.300 39.300 39.151 0.149 RESID 65 (I): H 8.940 8.940 8.309 0.631 RESID 66 (T): N 115.300 115.300 117.565 -2.265 RESID 66 (T): C 172.500 172.500 172.720 -0.220 RESID 66 (T): CA 58.400 58.400 59.577 -1.177 RESID 66 (T): CB 72.900 72.900 71.998 0.902 RESID 66 (T): H 8.750 8.750 7.907 0.843 RESID 67 (A): N 119.100 119.100 121.151 -2.051 RESID 67 (A): C 176.500 176.500 175.151 1.349 RESID 67 (A): CA 51.400 51.400 51.379 0.021 RESID 67 (A): CB 22.100 22.100 22.464 -0.364 RESID 67 (A): H 9.240 9.240 8.524 0.716 RESID 68 (G): N 104.300 104.300 107.189 -2.889 RESID 68 (G): CA 45.600 45.600 43.509 2.091 RESID 68 (G): H 8.830 8.830 8.116 0.714 RESID 69 (P): CA 61.000 61.000 62.120 -1.120 RESID 69 (P): CB 32.600 32.600 33.318 -0.718 RESID 70 (A): N 120.000 120.000 120.449 -0.449 RESID 70 (A): C 175.200 175.200 175.724 -0.524 RESID 70 (A): CA 49.300 49.300 50.767 -1.467 RESID 70 (A): CB 20.800 20.800 22.631 -1.831 RESID 70 (A): H 7.760 7.760 7.780 -0.020 RESID 71 (Y): N 125.400 125.400 119.671 5.729 RESID 71 (Y): C 173.900 173.900 175.194 -1.294 RESID 71 (Y): CA 55.700 55.700 57.500 -1.800 RESID 71 (Y): CB 41.500 41.500 41.904 -0.404 RESID 71 (Y): H 9.640 9.640 9.003 0.637 RESID 72 (R): N 131.000 131.000 123.924 7.076 RESID 72 (R): C 173.900 173.900 175.474 -1.574 RESID 72 (R): CA 55.700 55.700 55.496 0.204 RESID 72 (R): CB 29.300 29.300 31.831 -2.531 RESID 72 (R): H 8.780 8.780 8.767 0.013 RESID 73 (I): N 129.200 129.200 124.409 4.791 RESID 73 (I): C 176.200 176.200 175.597 0.603 RESID 73 (I): CA 62.500 62.500 59.885 2.615 RESID 73 (I): H 8.380 8.380 8.382 -0.002 RESID 74 (N): N 114.600 114.600 119.111 -4.511 RESID 74 (N): C 174.600 174.600 174.848 -0.248 RESID 74 (N): CA 51.600 51.600 54.581 -2.981 RESID 74 (N): CB 36.700 36.700 38.668 -1.968 RESID 74 (N): H 7.870 7.870 8.422 -0.552 RESID 75 (D): N 113.700 113.700 119.695 -5.995 RESID 75 (D): C 175.500 175.500 177.321 -1.821 RESID 75 (D): CA 56.400 56.400 53.083 3.317 RESID 75 (D): CB 39.500 39.500 41.528 -2.028 RESID 75 (D): H 8.270 8.270 7.885 0.385 RESID 76 (W): N 113.500 113.500 124.362 -10.862 RESID 76 (W): C 176.100 176.100 174.984 1.116 RESID 76 (W): CA 55.500 55.500 57.406 -1.906 RESID 76 (W): H 7.960 7.960 8.341 -0.381 RESID 77 (A): N 124.400 124.400 122.958 1.442 RESID 77 (A): C 175.300 175.300 176.490 -1.190 RESID 77 (A): CA 51.600 51.600 51.539 0.061 RESID 77 (A): CB 21.200 21.200 19.428 1.772 RESID 77 (A): H 7.670 7.670 6.906 0.764 RESID 78 (S): N 113.500 113.500 116.117 -2.617 RESID 78 (S): C 176.100 176.100 173.158 2.942 RESID 78 (S): CA 57.000 57.000 56.574 0.426 RESID 78 (S): CB 64.900 64.900 65.417 -0.517 RESID 78 (S): H 8.010 8.010 8.035 -0.025 RESID 79 (I): N 120.000 120.000 122.708 -2.708 RESID 79 (I): C 172.300 172.300 174.561 -2.261 RESID 79 (I): CA 58.000 58.000 60.056 -2.056 RESID 79 (I): CB 41.900 41.900 41.707 0.193 RESID 79 (I): H 8.950 8.950 8.125 0.825 RESID 80 (Y): N 119.800 119.800 121.368 -1.568 RESID 80 (Y): C 172.900 172.900 173.523 -0.623 RESID 80 (Y): CA 55.500 55.500 55.917 -0.417 RESID 80 (Y): CB 40.900 40.900 41.365 -0.465 RESID 80 (Y): H 8.220 8.220 8.511 -0.291 RESID 81 (G): N 105.500 105.500 107.227 -1.727 RESID 81 (G): C 170.700 170.700 172.093 -1.393 RESID 81 (G): CA 43.800 43.800 44.080 -0.280 RESID 81 (G): H 7.970 7.970 8.377 -0.407 RESID 82 (V): N 110.800 110.800 121.359 -10.559 RESID 82 (V): C 174.200 174.200 174.553 -0.353 RESID 82 (V): CA 57.900 57.900 60.785 -2.885 RESID 82 (V): CB 35.100 35.100 36.014 -0.914 RESID 82 (V): H 8.430 8.430 8.688 -0.258 RESID 83 (V): N 112.800 112.800 117.432 -4.632 RESID 83 (V): C 174.500 174.500 174.304 0.196 RESID 83 (V): CA 58.700 58.700 58.769 -0.069 RESID 83 (V): H 8.820 8.820 8.560 0.260 RESID 84 (G): N 108.200 108.200 108.473 -0.273 RESID 84 (G): C 171.200 171.200 170.989 0.211 RESID 84 (G): CA 46.400 46.400 45.350 1.050 RESID 84 (G): H 8.450 8.450 7.850 0.600 RESID 85 (V): N 121.700 121.700 119.773 1.927 RESID 85 (V): C 172.400 172.400 173.522 -1.122 RESID 85 (V): CA 59.100 59.100 58.592 0.508 RESID 85 (V): CB 35.600 35.600 35.772 -0.172 RESID 85 (V): H 8.730 8.730 8.096 0.634 RESID 86 (G): N 113.200 113.200 114.018 -0.818 RESID 86 (G): C 171.900 171.900 171.930 -0.030 RESID 86 (G): CA 43.000 43.000 43.878 -0.878 RESID 86 (G): H 8.850 8.850 8.194 0.656 RESID 87 (Y): N 122.800 122.800 121.436 1.364 RESID 87 (Y): C 173.600 173.600 175.427 -1.827 RESID 87 (Y): CA 55.400 55.400 56.083 -0.683 RESID 87 (Y): CB 42.300 42.300 42.254 0.046 RESID 87 (Y): H 9.040 9.040 8.786 0.254 RESID 88 (G): N 111.800 111.800 109.692 2.108 RESID 88 (G): C 174.100 174.100 172.498 1.602 RESID 88 (G): CA 44.100 44.100 43.915 0.185 RESID 88 (G): H 7.890 7.890 9.272 -1.382 RESID 89 (K): N 106.400 106.400 124.035 -17.635 RESID 89 (K): CA 54.300 54.300 54.210 0.090 RESID 89 (K): H 8.610 8.610 8.274 0.336 RESID 90 (F): CA 54.900 54.900 55.305 -0.405 RESID 91 (Q): N 121.600 121.600 121.578 0.022 RESID 91 (Q): C 175.900 175.900 175.869 0.031 RESID 91 (Q): CA 55.000 55.000 54.815 0.185 RESID 91 (Q): CB 29.500 29.500 29.708 -0.208 RESID 91 (Q): H 8.270 8.270 8.622 -0.352 RESID 92 (T): N 116.500 116.500 119.199 -2.699 RESID 92 (T): C 174.400 174.400 174.011 0.389 RESID 92 (T): CA 60.600 60.600 61.961 -1.361 RESID 92 (T): CB 69.100 69.100 71.791 -2.692 RESID 92 (T): H 8.400 8.400 8.491 -0.091 RESID 93 (T): N 115.600 115.600 118.013 -2.413 RESID 93 (T): C 174.400 174.400 173.769 0.631 RESID 93 (T): CA 61.300 61.300 62.450 -1.150 RESID 93 (T): CB 68.700 68.700 69.415 -0.715 RESID 93 (T): H 8.040 8.040 8.386 -0.346 RESID 94 (E): N 122.800 122.800 123.924 -1.124 RESID 94 (E): C 175.500 175.500 174.767 0.733 RESID 94 (E): CA 56.500 56.500 56.460 0.040 RESID 94 (E): CB 29.100 29.100 30.915 -1.815 RESID 94 (E): H 8.290 8.290 8.636 -0.346 RESID 95 (Y): N 119.700 119.700 125.161 -5.461 RESID 95 (Y): CA 55.100 55.100 55.879 -0.779 RESID 95 (Y): CB 37.600 37.600 38.793 -1.193 RESID 95 (Y): H 7.850 7.850 8.495 -0.645 RESID 96 (P): CA 63.400 63.400 62.895 0.505 RESID 96 (P): CB 30.900 30.900 31.967 -1.067 RESID 97 (T): N 112.000 112.000 114.709 -2.709 RESID 97 (T): C 174.100 174.100 173.332 0.768 RESID 97 (T): CA 61.600 61.600 60.571 1.029 RESID 97 (T): CB 68.800 68.800 70.678 -1.878 RESID 97 (T): H 7.880 7.880 8.184 -0.304 RESID 98 (Y): N 121.600 121.600 119.767 1.833 RESID 98 (Y): C 175.000 175.000 174.269 0.731 RESID 98 (Y): CA 57.200 57.200 57.284 -0.084 RESID 98 (Y): CB 37.800 37.800 39.573 -1.773 RESID 98 (Y): H 7.940 7.940 8.149 -0.209 RESID 99 (K): N 122.800 122.800 127.035 -4.235 RESID 99 (K): C 175.800 175.800 177.126 -1.326 RESID 99 (K): CA 55.600 55.600 55.380 0.220 RESID 99 (K): CB 32.100 32.100 33.424 -1.324 RESID 99 (K): H 7.990 7.990 8.636 -0.646 RESID 101 (D): N 122.400 122.400 120.531 1.869 RESID 101 (D): C 175.900 175.900 176.735 -0.835 RESID 101 (D): CA 53.700 53.700 53.095 0.605 RESID 101 (D): CB 40.700 40.700 42.490 -1.790 RESID 101 (D): H 8.360 8.360 8.414 -0.054 RESID 102 (T): N 115.300 115.300 119.213 -3.913 RESID 102 (T): C 173.600 173.600 175.548 -1.948 RESID 102 (T): CA 61.300 61.300 64.211 -2.911 RESID 102 (T): CB 69.200 69.200 69.184 0.016 RESID 102 (T): H 8.270 8.270 8.481 -0.211 RESID 104 (D): N 121.400 121.400 122.678 -1.278 RESID 104 (D): C 172.900 172.900 174.937 -2.037 RESID 104 (D): CA 53.400 53.400 53.833 -0.433 RESID 104 (D): CB 43.000 43.000 42.911 0.089 RESID 104 (D): H 8.140 8.140 8.128 0.012 RESID 105 (Y): N 116.000 116.000 123.549 -7.549 RESID 105 (Y): C 176.100 176.100 174.234 1.866 RESID 105 (Y): CA 55.800 55.800 54.962 0.839 RESID 105 (Y): CB 41.200 41.200 41.537 -0.337 RESID 105 (Y): H 8.360 8.360 8.116 0.244 RESID 106 (G): N 107.800 107.800 108.673 -0.873 RESID 106 (G): C 172.100 172.100 171.646 0.454 RESID 106 (G): CA 44.200 44.200 43.992 0.208 RESID 106 (G): H 9.030 9.030 8.355 0.675 RESID 107 (F): N 120.500 120.500 121.097 -0.597 RESID 107 (F): C 175.300 175.300 173.545 1.755 RESID 107 (F): CA 57.300 57.300 56.040 1.260 RESID 107 (F): CB 40.000 40.000 42.982 -2.982 RESID 107 (F): H 8.720 8.720 8.142 0.578 RESID 108 (S): N 121.500 121.500 121.425 0.075 RESID 108 (S): C 171.500 171.500 172.321 -0.821 RESID 108 (S): CA 55.900 55.900 56.633 -0.733 RESID 108 (S): CB 65.500 65.500 66.023 -0.523 RESID 108 (S): H 7.880 7.880 7.836 0.044 RESID 109 (Y): N 117.900 117.900 119.093 -1.193 RESID 109 (Y): C 173.100 173.100 173.642 -0.542 RESID 109 (Y): CA 55.100 55.100 55.706 -0.606 RESID 109 (Y): CB 39.500 39.500 41.670 -2.170 RESID 109 (Y): H 8.510 8.510 8.338 0.172 RESID 110 (G): N 105.900 105.900 106.016 -0.116 RESID 110 (G): C 171.400 171.400 171.401 -0.001 RESID 110 (G): CA 45.800 45.800 45.788 0.012 RESID 110 (G): H 8.810 8.810 8.396 0.414 RESID 111 (A): N 118.900 118.900 120.422 -1.522 RESID 111 (A): C 174.400 174.400 174.891 -0.491 RESID 111 (A): CA 50.700 50.700 50.162 0.538 RESID 111 (A): CB 21.800 21.800 22.654 -0.854 RESID 111 (A): H 8.140 8.140 7.745 0.395 RESID 112 (G): N 105.500 105.500 105.547 -0.047 RESID 112 (G): C 169.600 169.600 171.556 -1.956 RESID 112 (G): CA 44.900 44.900 44.248 0.652 RESID 112 (G): H 7.640 7.640 7.725 -0.085 RESID 113 (L): N 115.900 115.900 118.967 -3.067 RESID 113 (L): C 174.800 174.800 174.874 -0.074 RESID 113 (L): CA 52.300 52.300 53.241 -0.941 RESID 113 (L): CB 46.200 46.200 46.590 -0.390 RESID 113 (L): H 8.830 8.830 8.674 0.156 RESID 114 (Q): N 115.500 115.500 120.560 -5.060 RESID 114 (Q): C 176.500 176.500 174.760 1.740 RESID 114 (Q): CA 53.400 53.400 54.198 -0.798 RESID 114 (Q): CB 32.900 32.900 31.904 0.996 RESID 114 (Q): H 7.780 7.780 7.865 -0.085 RESID 115 (F): N 126.100 126.100 124.789 1.311 RESID 115 (F): C 175.300 175.300 174.711 0.589 RESID 115 (F): CA 54.800 54.800 57.222 -2.422 RESID 115 (F): CB 42.800 42.800 42.627 0.173 RESID 115 (F): H 9.630 9.630 8.949 0.681 RESID 116 (N): N 119.800 119.800 117.338 2.462 RESID 116 (N): CA 50.900 50.900 53.586 -2.686 RESID 116 (N): CB 40.400 40.400 37.302 3.098 RESID 116 (N): H 9.430 9.430 9.453 -0.023 RESID 117 (P): CA 63.700 63.700 64.977 -1.277 RESID 118 (M): N 110.600 110.600 117.280 -6.680 RESID 118 (M): C 170.200 170.200 177.443 -7.243 RESID 118 (M): CA 53.800 53.800 56.099 -2.299 RESID 118 (M): CB 35.600 35.600 31.573 4.027 RESID 118 (M): H 7.240 7.240 7.960 -0.720 RESID 119 (E): N 120.000 120.000 118.864 1.136 RESID 119 (E): C 176.500 176.500 175.579 0.921 RESID 119 (E): CA 58.900 58.900 56.397 2.503 RESID 119 (E): CB 28.200 28.200 30.621 -2.421 RESID 119 (E): H 8.950 8.950 8.066 0.884 RESID 120 (N): N 112.000 112.000 117.806 -5.806 RESID 120 (N): C 174.500 174.500 173.989 0.511 RESID 120 (N): CA 53.000 53.000 53.694 -0.694 RESID 120 (N): CB 38.300 38.300 38.852 -0.552 RESID 120 (N): H 8.300 8.300 8.518 -0.218 RESID 121 (V): N 118.000 118.000 112.621 5.379 RESID 121 (V): C 174.400 174.400 174.268 0.132 RESID 121 (V): CA 60.300 60.300 59.424 0.876 RESID 121 (V): CB 34.900 34.900 34.677 0.223 RESID 121 (V): H 7.540 7.540 7.252 0.288 RESID 122 (A): N 126.100 126.100 126.220 -0.120 RESID 122 (A): C 174.900 174.900 175.842 -0.942 RESID 122 (A): CA 49.300 49.300 49.861 -0.561 RESID 122 (A): CB 22.800 22.800 22.499 0.301 RESID 122 (A): H 8.130 8.130 8.278 -0.148 RESID 123 (L): N 119.800 119.800 121.953 -2.153 RESID 123 (L): C 174.300 174.300 175.906 -1.606 RESID 123 (L): CA 53.200 53.200 52.917 0.283 RESID 123 (L): CB 43.900 43.900 43.701 0.199 RESID 123 (L): H 8.890 8.890 8.299 0.591 RESID 124 (D): N 126.600 126.600 122.543 4.057 RESID 124 (D): C 171.900 171.900 175.020 -3.120 RESID 124 (D): CA 53.500 53.500 52.808 0.692 RESID 124 (D): CB 47.000 47.000 43.893 3.107 RESID 124 (D): H 8.480 8.480 8.263 0.217 RESID 125 (F): N 123.000 123.000 123.556 -0.556 RESID 125 (F): C 173.800 173.800 174.646 -0.846 RESID 125 (F): CA 55.300 55.300 56.710 -1.410 RESID 125 (F): CB 42.300 42.300 42.774 -0.474 RESID 125 (F): H 8.590 8.590 8.509 0.081 RESID 126 (S): N 118.700 118.700 116.173 2.527 RESID 126 (S): C 171.300 171.300 172.405 -1.105 RESID 126 (S): CA 57.800 57.800 56.679 1.121 RESID 126 (S): CB 66.600 66.600 65.951 0.649 RESID 126 (S): H 9.280 9.280 8.162 1.118 RESID 127 (Y): N 117.900 117.900 123.055 -5.155 RESID 127 (Y): C 174.100 174.100 174.229 -0.129 RESID 127 (Y): CA 54.800 54.800 56.653 -1.853 RESID 127 (Y): CB 42.200 42.200 39.663 2.537 RESID 127 (Y): H 8.390 8.390 8.280 0.110 RESID 128 (E): N 129.900 129.900 123.573 6.327 RESID 128 (E): C 172.200 172.200 174.739 -2.539 RESID 128 (E): CA 53.700 53.700 54.123 -0.423 RESID 128 (E): CB 33.400 33.400 33.326 0.074 RESID 128 (E): H 8.430 8.430 8.057 0.373 RESID 129 (Q): N 127.300 127.300 124.909 2.391 RESID 129 (Q): C 173.600 173.600 174.730 -1.130 RESID 129 (Q): CA 53.000 53.000 54.254 -1.254 RESID 129 (Q): CB 31.000 31.000 32.933 -1.933 RESID 129 (Q): H 9.160 9.160 8.181 0.979 RESID 130 (S): N 118.300 118.300 117.731 0.569 RESID 130 (S): C 173.700 173.700 172.711 0.989 RESID 130 (S): CA 56.100 56.100 57.712 -1.612 RESID 130 (S): CB 65.800 65.800 66.016 -0.215 RESID 130 (S): H 8.410 8.410 8.662 -0.252 RESID 131 (R): N 126.500 126.500 126.192 0.308 RESID 131 (R): C 174.600 174.600 174.382 0.218 RESID 131 (R): CA 54.900 54.900 54.712 0.188 RESID 131 (R): CB 30.600 30.600 33.136 -2.536 RESID 131 (R): H 7.610 7.610 8.490 -0.880 RESID 132 (I): N 129.200 129.200 126.594 2.606 RESID 132 (I): C 175.200 175.200 174.372 0.828 RESID 132 (I): CA 58.600 58.600 60.028 -1.428 RESID 132 (I): CB 38.300 38.300 40.098 -1.798 RESID 132 (I): H 8.680 8.680 8.134 0.546 RESID 133 (R): N 126.800 126.800 128.495 -1.695 RESID 133 (R): CA 57.700 57.700 58.050 -0.350 RESID 133 (R): CB 27.200 27.200 28.949 -1.749 RESID 133 (R): H 9.310 9.310 8.843 0.467 RESID 135 (V): N 124.000 124.000 125.342 -1.342 RESID 135 (V): C 174.500 174.500 173.852 0.648 RESID 135 (V): CA 61.400 61.400 61.780 -0.380 RESID 135 (V): CB 32.200 32.200 34.216 -2.016 RESID 135 (V): H 8.130 8.130 8.038 0.092 RESID 136 (D): N 127.200 127.200 126.832 0.368 RESID 136 (D): C 175.000 175.000 174.866 0.134 RESID 136 (D): CA 53.700 53.700 52.724 0.976 RESID 136 (D): CB 40.800 40.800 42.615 -1.815 RESID 136 (D): H 8.070 8.070 8.088 -0.018 RESID 137 (V): N 124.400 124.400 126.538 -2.138 RESID 137 (V): C 174.800 174.800 174.916 -0.116 RESID 137 (V): CA 60.200 60.200 60.275 -0.075 RESID 137 (V): CB 32.400 32.400 34.591 -2.191 RESID 137 (V): H 8.680 8.680 8.352 0.328 RESID 138 (G): N 117.600 117.600 114.144 3.456 RESID 138 (G): C 172.700 172.700 172.464 0.236 RESID 138 (G): CA 44.300 44.300 44.052 0.248 RESID 138 (G): H 8.270 8.270 8.823 -0.553 RESID 139 (T): N 123.800 123.800 121.293 2.507 RESID 139 (T): C 172.000 172.000 173.197 -1.197 RESID 139 (T): CA 60.600 60.600 61.387 -0.787 RESID 139 (T): CB 69.600 69.600 71.722 -2.122 RESID 139 (T): H 8.680 8.680 8.337 0.343 RESID 140 (W): N 126.300 126.300 127.385 -1.085 RESID 140 (W): C 175.300 175.300 174.810 0.490 RESID 140 (W): CA 55.700 55.700 56.532 -0.833 RESID 140 (W): CB 32.200 32.200 30.903 1.297 RESID 140 (W): H 8.370 8.370 8.458 -0.088 RESID 141 (I): N 122.700 122.700 123.741 -1.041 RESID 141 (I): C 174.700 174.700 173.306 1.394 RESID 141 (I): CA 60.000 60.000 59.085 0.915 RESID 141 (I): CB 40.300 40.300 41.743 -1.443 RESID 141 (I): H 8.870 8.870 7.829 1.041 RESID 142 (A): N 127.300 127.300 128.938 -1.638 RESID 142 (A): C 175.600 175.600 175.248 0.352 RESID 142 (A): CA 50.300 50.300 50.093 0.207 RESID 142 (A): CB 21.700 21.700 22.816 -1.116 RESID 142 (A): H 8.160 8.160 7.834 0.326 RESID 143 (G): N 108.500 108.500 107.467 1.033 RESID 143 (G): C 172.000 172.000 171.457 0.543 RESID 143 (G): CA 44.900 44.900 44.759 0.141 RESID 143 (G): H 9.470 9.470 7.904 1.566 RESID 144 (V): N 113.500 113.500 118.295 -4.795 RESID 144 (V): C 173.700 173.700 174.819 -1.119 RESID 144 (V): CA 57.900 57.900 60.456 -2.556 RESID 144 (V): CB 35.300 35.300 36.029 -0.729 RESID 144 (V): H 8.630 8.630 8.401 0.229 RESID 145 (G): N 107.400 107.400 110.654 -3.254 RESID 145 (G): C 171.300 171.300 171.813 -0.513 RESID 145 (G): CA 46.000 46.000 43.990 2.010 RESID 145 (G): H 8.400 8.400 8.108 0.292 RESID 146 (Y): N 119.200 119.200 118.500 0.700 RESID 146 (Y): C 172.400 172.400 174.990 -2.590 RESID 146 (Y): CA 55.000 55.000 56.791 -1.791 RESID 146 (Y): CB 42.900 42.900 42.933 -0.033 RESID 146 (Y): H 8.040 8.040 8.629 -0.589 RESID 147 (R): N 125.800 125.800 121.462 4.338 RESID 147 (R): C 174.200 174.200 174.670 -0.470 RESID 147 (R): CA 53.100 53.100 54.877 -1.777 RESID 147 (R): CB 32.400 32.400 32.899 -0.499 RESID 147 (R): H 7.720 7.720 8.889 -1.169 N HA C CA CB H RESID 3 (S): 1.200 ----- 2.423 -0.737 -0.331 0.223 RESID 4 (T): -6.067 ----- 1.323 -0.766 -1.326 0.318 RESID 5 (V): 5.808 ----- 0.061 -0.050 -0.051 0.017 RESID 6 (T): -6.743 ----- -0.580 -2.575 -1.939 0.698 RESID 7 (G): -3.445 ----- 0.277 0.280 ----- 0.063 RESID 8 (G): -1.852 ----- 0.968 0.356 ----- 0.764 RESID 9 (Y): 3.978 ----- -0.477 1.880 -0.787 0.209 RESID 10 (A): 3.683 ----- -1.398 -2.047 -0.557 -1.476 RESID 11 (Q): -0.215 ----- -0.136 0.339 -0.074 0.107 RESID 12 (S): 5.791 ----- -0.481 -0.680 -2.577 0.366 RESID 13 (D): 0.854 ----- 0.283 -0.240 -2.530 0.560 RESID 14 (A): -0.709 ----- -0.452 -0.661 -0.776 0.013 RESID 15 (Q): -4.027 ----- -0.190 0.065 -1.488 -0.058 RESID 16 (G): -1.145 ----- 0.195 -0.269 ----- -0.019 RESID 17 (Q): -0.257 ----- 0.929 0.152 -3.055 0.343 RESID 18 (M): -0.095 ----- -1.063 0.785 -1.740 0.066 RESID 19 (N): -0.355 ----- 0.962 -1.424 0.417 -0.466 RESID 20 (K): -3.079 ----- 0.324 -0.841 -1.915 0.071 RESID 21 (M): -0.909 ----- -0.140 0.081 -2.479 0.321 RESID 22 (G): 3.157 ----- 2.749 -0.741 ----- 0.049 RESID 23 (G): 0.656 ----- 0.790 1.707 ----- 0.056 RESID 24 (F): 4.972 ----- -4.685 -1.612 -0.830 0.773 RESID 25 (N): 0.044 ----- -1.666 -1.489 0.200 -0.440 RESID 26 (L): 4.982 ----- -0.672 -0.793 0.916 1.164 RESID 27 (K): -2.126 ----- -0.924 0.523 0.044 0.510 RESID 28 (Y): -0.533 ----- -2.734 -1.135 -0.627 -0.126 RESID 29 (R): 7.212 ----- -1.759 -1.727 -0.985 0.187 RESID 30 (Y): 0.418 ----- 1.166 -0.658 -0.415 0.520 RESID 31 (E): 3.786 ----- -0.695 0.645 -0.948 0.136 RESID 32 (E): -2.331 ----- -0.243 -1.254 -1.365 0.296 RESID 33 (D): -3.082 ----- -0.085 -1.417 -1.029 -0.373 RESID 34 (N): -1.944 ----- -0.485 -0.633 -2.216 -0.240 RESID 35 (S): -2.756 ----- ----- -3.115 0.238 -0.761 RESID 36 (P): ----- ----- ----- -0.206 -1.026 ----- RESID 37 (L): 0.584 ----- -0.330 -0.453 -1.867 -0.218 RESID 38 (G): 6.037 ----- -0.448 -0.090 ----- 0.570 RESID 39 (V): -5.254 ----- -2.145 -0.438 1.811 0.204 RESID 40 (I): -0.355 ----- -3.208 -1.635 2.601 0.708 RESID 41 (G): -1.703 ----- -0.266 -1.127 ----- 0.475 RESID 42 (S): -2.203 ----- -1.383 -0.033 -3.925 1.334 RESID 43 (F): 5.868 ----- -3.342 -0.825 1.509 0.804 RESID 44 (T): 6.531 ----- -2.356 -1.148 -1.318 0.264 RESID 45 (Y): -1.097 ----- -1.600 -1.181 -0.520 -0.905 RESID 46 (T): -3.153 ----- -1.435 -2.703 -0.305 -0.495 RESID 47 (E): -13.470 ----- ----- -0.466 -1.957 -0.874 RESID 48 (K): ----- ----- ----- 0.404 ----- ----- RESID 49 (S): 3.173 ----- -0.631 0.026 -0.314 0.277 RESID 50 (R): -0.791 ----- 0.041 -0.867 -0.431 0.261 RESID 51 (T): 1.588 ----- 0.753 0.102 -1.383 -0.027 RESID 52 (A): -0.213 ----- 1.120 0.390 -0.501 -0.025 RESID 53 (S): -3.675 ----- -1.043 -0.331 -0.763 -0.588 RESID 54 (S): -3.485 ----- -0.560 -1.446 -0.774 -0.398 RESID 55 (G): 2.066 ----- 0.011 -0.372 ----- -0.348 RESID 56 (D): 1.672 ----- 0.297 0.627 -2.696 -0.050 RESID 57 (Y): -3.454 ----- 0.967 -2.148 -1.348 -0.508 RESID 58 (N): -4.451 ----- 0.518 -0.455 -1.530 0.080 RESID 59 (K): -4.461 ----- -2.932 -0.209 -1.021 -0.438 RESID 60 (N): -2.070 ----- 1.437 -0.466 -1.552 -0.482 RESID 61 (Q): -3.135 ----- -1.097 -0.058 1.808 0.227 RESID 62 (Y): 2.538 ----- -3.539 0.301 -2.048 -0.173 RESID 63 (Y): -1.115 ----- 0.049 -1.006 -1.412 -0.535 RESID 64 (G): -7.144 ----- 2.416 0.370 ----- 0.244 RESID 65 (I): 3.318 ----- -0.497 1.337 0.149 0.631 RESID 66 (T): -2.265 ----- -0.220 -1.177 0.902 0.843 RESID 67 (A): -2.051 ----- 1.349 0.021 -0.364 0.716 RESID 68 (G): -2.889 ----- ----- 2.091 ----- 0.714 RESID 69 (P): ----- ----- ----- -1.120 -0.718 ----- RESID 70 (A): -0.449 ----- -0.524 -1.467 -1.831 -0.020 RESID 71 (Y): 5.729 ----- -1.294 -1.800 -0.404 0.637 RESID 72 (R): 7.076 ----- -1.574 0.204 -2.531 0.013 RESID 73 (I): 4.791 ----- 0.603 2.615 ----- -0.002 RESID 74 (N): -4.511 ----- -0.248 -2.981 -1.968 -0.552 RESID 75 (D): -5.995 ----- -1.821 3.317 -2.028 0.385 RESID 76 (W): -10.862 ----- 1.116 -1.906 ----- -0.381 RESID 77 (A): 1.442 ----- -1.190 0.061 1.772 0.764 RESID 78 (S): -2.617 ----- 2.942 0.426 -0.517 -0.025 RESID 79 (I): -2.708 ----- -2.261 -2.056 0.193 0.825 RESID 80 (Y): -1.568 ----- -0.623 -0.417 -0.465 -0.291 RESID 81 (G): -1.727 ----- -1.393 -0.280 ----- -0.407 RESID 82 (V): -10.559 ----- -0.353 -2.885 -0.914 -0.258 RESID 83 (V): -4.632 ----- 0.196 -0.069 ----- 0.260 RESID 84 (G): -0.273 ----- 0.211 1.050 ----- 0.600 RESID 85 (V): 1.927 ----- -1.122 0.508 -0.172 0.634 RESID 86 (G): -0.818 ----- -0.030 -0.878 ----- 0.656 RESID 87 (Y): 1.364 ----- -1.827 -0.683 0.046 0.254 RESID 88 (G): 2.108 ----- 1.602 0.185 ----- -1.382 RESID 89 (K): -17.635 ----- ----- 0.090 ----- 0.336 RESID 90 (F): ----- ----- ----- -0.405 ----- ----- RESID 91 (Q): 0.022 ----- 0.031 0.185 -0.208 -0.352 RESID 92 (T): -2.699 ----- 0.389 -1.361 -2.692 -0.091 RESID 93 (T): -2.413 ----- 0.631 -1.150 -0.715 -0.346 RESID 94 (E): -1.124 ----- 0.733 0.040 -1.815 -0.346 RESID 95 (Y): -5.461 ----- ----- -0.779 -1.193 -0.645 RESID 96 (P): ----- ----- ----- 0.505 -1.067 ----- RESID 97 (T): -2.709 ----- 0.768 1.029 -1.878 -0.304 RESID 98 (Y): 1.833 ----- 0.731 -0.084 -1.773 -0.209 RESID 99 (K): -4.235 ----- -1.326 0.220 -1.324 -0.646 RESID 101 (D): 1.869 ----- -0.835 0.605 -1.790 -0.054 RESID 102 (T): -3.913 ----- -1.948 -2.911 0.016 -0.211 RESID 104 (D): -1.278 ----- -2.037 -0.433 0.089 0.012 RESID 105 (Y): -7.549 ----- 1.866 0.839 -0.337 0.244 RESID 106 (G): -0.873 ----- 0.454 0.208 ----- 0.675 RESID 107 (F): -0.597 ----- 1.755 1.260 -2.982 0.578 RESID 108 (S): 0.075 ----- -0.821 -0.733 -0.523 0.044 RESID 109 (Y): -1.193 ----- -0.542 -0.606 -2.170 0.172 RESID 110 (G): -0.116 ----- -0.001 0.012 ----- 0.414 RESID 111 (A): -1.522 ----- -0.491 0.538 -0.854 0.395 RESID 112 (G): -0.047 ----- -1.956 0.652 ----- -0.085 RESID 113 (L): -3.067 ----- -0.074 -0.941 -0.390 0.156 RESID 114 (Q): -5.060 ----- 1.740 -0.798 0.996 -0.085 RESID 115 (F): 1.311 ----- 0.589 -2.422 0.173 0.681 RESID 116 (N): 2.462 ----- ----- -2.686 3.098 -0.023 RESID 117 (P): ----- ----- ----- -1.277 ----- ----- RESID 118 (M): -6.680 ----- -7.243 -2.299 4.027 -0.720 RESID 119 (E): 1.136 ----- 0.921 2.503 -2.421 0.884 RESID 120 (N): -5.806 ----- 0.511 -0.694 -0.552 -0.218 RESID 121 (V): 5.379 ----- 0.132 0.876 0.223 0.288 RESID 122 (A): -0.120 ----- -0.942 -0.561 0.301 -0.148 RESID 123 (L): -2.153 ----- -1.606 0.283 0.199 0.591 RESID 124 (D): 4.057 ----- -3.120 0.692 3.107 0.217 RESID 125 (F): -0.556 ----- -0.846 -1.410 -0.474 0.081 RESID 126 (S): 2.527 ----- -1.105 1.121 0.649 1.118 RESID 127 (Y): -5.155 ----- -0.129 -1.853 2.537 0.110 RESID 128 (E): 6.327 ----- -2.539 -0.423 0.074 0.373 RESID 129 (Q): 2.391 ----- -1.130 -1.254 -1.933 0.979 RESID 130 (S): 0.569 ----- 0.989 -1.612 -0.215 -0.252 RESID 131 (R): 0.308 ----- 0.218 0.188 -2.536 -0.880 RESID 132 (I): 2.606 ----- 0.828 -1.428 -1.798 0.546 RESID 133 (R): -1.695 ----- ----- -0.350 -1.749 0.467 RESID 135 (V): -1.342 ----- 0.648 -0.380 -2.016 0.092 RESID 136 (D): 0.368 ----- 0.134 0.976 -1.815 -0.018 RESID 137 (V): -2.138 ----- -0.116 -0.075 -2.191 0.328 RESID 138 (G): 3.456 ----- 0.236 0.248 ----- -0.553 RESID 139 (T): 2.507 ----- -1.197 -0.787 -2.122 0.343 RESID 140 (W): -1.085 ----- 0.490 -0.833 1.297 -0.088 RESID 141 (I): -1.041 ----- 1.394 0.915 -1.443 1.041 RESID 142 (A): -1.638 ----- 0.352 0.207 -1.116 0.326 RESID 143 (G): 1.033 ----- 0.543 0.141 ----- 1.566 RESID 144 (V): -4.795 ----- -1.119 -2.556 -0.729 0.229 RESID 145 (G): -3.254 ----- -0.513 2.010 ----- 0.292 RESID 146 (Y): 0.700 ----- -2.590 -1.791 -0.033 -0.589 RESID 147 (R): 4.338 ----- -0.470 -1.777 -0.499 -1.169 DATA CS_STAT_INFO N RMS: 4.005 ppm Count: 137 Average Difference: 0.804 +/- 3.937 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.496 ppm Count: 130 Average Difference: 0.380 +/- 1.452 ppm DATA CS_STAT_INFO CA RMS: 1.240 ppm Count: 143 Average Difference: 0.432 +/- 1.166 ppm DATA CS_STAT_INFO CB RMS: 1.542 ppm Count: 116 Average Difference: 0.727 +/- 1.366 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 137 Average Difference: -0.102 +/- 0.521 ppm