For BMRB entry 25195: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 9 (M): C 176.700 176.700 176.093 0.607 RESID 9 (M): CA 55.600 55.600 56.589 -0.989 RESID 9 (M): CB 32.700 32.700 32.918 -0.218 RESID 10 (G): N 109.800 109.800 113.018 -3.218 RESID 10 (G): C 174.400 174.400 174.951 -0.551 RESID 10 (G): CA 45.300 45.300 45.322 -0.022 RESID 10 (G): H 8.480 8.480 8.644 -0.164 RESID 11 (T): N 113.500 113.500 117.458 -3.958 RESID 11 (T): HA 4.330 4.330 4.558 -0.228 RESID 11 (T): CA 62.100 62.100 61.793 0.307 RESID 11 (T): CB 69.900 69.900 68.818 1.082 RESID 11 (T): H 8.080 8.080 8.052 0.028 RESID 12 (L): N 123.900 123.900 120.088 3.812 RESID 12 (L): HA 4.310 4.310 4.819 -0.509 RESID 12 (L): C 177.700 177.700 175.501 2.199 RESID 12 (L): CA 55.800 55.800 53.396 2.404 RESID 12 (L): CB 42.200 42.200 43.721 -1.521 RESID 12 (L): H 8.390 8.390 7.376 1.014 RESID 13 (E): N 121.300 121.300 119.860 1.440 RESID 13 (E): HA 4.200 4.200 4.685 -0.485 RESID 13 (E): C 176.500 176.500 175.311 1.189 RESID 13 (E): CA 57.100 57.100 55.887 1.213 RESID 13 (E): CB 29.900 29.900 31.391 -1.491 RESID 13 (E): H 8.430 8.430 8.496 -0.066 RESID 14 (A): N 124.100 124.100 125.402 -1.302 RESID 14 (A): HA 4.270 4.270 4.640 -0.370 RESID 14 (A): C 177.900 177.900 176.573 1.327 RESID 14 (A): CA 52.800 52.800 51.648 1.152 RESID 14 (A): CB 19.200 19.200 20.202 -1.002 RESID 14 (A): H 8.270 8.270 8.212 0.058 RESID 15 (Q): N 118.900 118.900 119.823 -0.923 RESID 15 (Q): HA 4.240 4.240 4.585 -0.345 RESID 15 (Q): C 176.500 176.500 174.899 1.601 RESID 15 (Q): CA 55.800 55.800 55.588 0.212 RESID 15 (Q): CB 29.400 29.400 29.603 -0.203 RESID 15 (Q): H 8.360 8.360 8.548 -0.188 RESID 16 (T): N 114.900 114.900 117.576 -2.676 RESID 16 (T): HA 4.360 4.360 4.314 0.046 RESID 16 (T): C 174.600 174.600 172.858 1.742 RESID 16 (T): CA 61.900 61.900 62.739 -0.839 RESID 16 (T): CB 69.800 69.800 69.301 0.499 RESID 16 (T): H 8.190 8.190 8.204 -0.014 RESID 17 (Q): N 122.100 122.100 124.298 -2.198 RESID 17 (Q): C 176.100 176.100 174.602 1.498 RESID 17 (Q): CA 55.700 55.700 55.115 0.585 RESID 17 (Q): CB 29.700 29.700 29.953 -0.253 RESID 17 (Q): H 8.440 8.440 8.498 -0.058 RESID 18 (G): N 110.100 110.100 108.582 1.518 RESID 18 (G): CA 44.700 44.700 44.800 -0.100 RESID 18 (G): H 8.370 8.370 8.304 0.066 RESID 19 (P): HA 4.440 4.440 4.563 -0.123 RESID 19 (P): C 177.700 177.700 177.349 0.351 RESID 19 (P): CA 63.700 63.700 62.578 1.122 RESID 19 (P): CB 32.400 32.400 32.461 -0.060 RESID 20 (G): N 109.200 109.200 106.518 2.682 RESID 20 (G): C 174.400 174.400 174.481 -0.081 RESID 20 (G): CA 45.400 45.400 44.727 0.673 RESID 20 (G): H 8.620 8.620 8.229 0.391 RESID 21 (S): N 115.000 115.000 113.663 1.337 RESID 21 (S): HA 4.420 4.420 4.269 0.151 RESID 21 (S): C 174.600 174.600 174.347 0.253 RESID 21 (S): CA 58.600 58.600 58.728 -0.128 RESID 21 (S): CB 64.100 64.100 62.561 1.539 RESID 21 (S): H 8.180 8.180 8.143 0.037 RESID 22 (M): N 121.500 121.500 118.824 2.676 RESID 22 (M): HA 4.440 4.440 4.435 0.005 RESID 22 (M): C 175.100 175.100 174.774 0.326 RESID 22 (M): CA 55.600 55.600 56.879 -1.279 RESID 22 (M): CB 33.600 33.600 32.647 0.953 RESID 22 (M): H 8.340 8.340 7.702 0.638 RESID 23 (D): N 123.000 123.000 123.260 -0.260 RESID 23 (D): HA 4.610 4.610 4.879 -0.269 RESID 23 (D): CA 54.800 54.800 53.911 0.889 RESID 23 (D): CB 41.700 41.700 41.769 -0.069 RESID 23 (D): H 8.170 8.170 8.482 -0.312 RESID 24 (V): N 123.200 123.200 120.616 2.584 RESID 24 (V): HA 5.040 5.040 4.749 0.291 RESID 24 (V): C 174.900 174.900 174.783 0.117 RESID 24 (V): CA 60.900 60.900 60.935 -0.035 RESID 24 (V): CB 35.100 35.100 33.588 1.512 RESID 24 (V): H 8.210 8.210 8.266 -0.056 RESID 25 (T): N 124.200 124.200 123.906 0.294 RESID 25 (T): HA 5.310 5.310 4.597 0.713 RESID 25 (T): C 172.300 172.300 173.007 -0.707 RESID 25 (T): CA 61.800 61.800 61.240 0.560 RESID 25 (T): CB 71.600 71.600 70.410 1.190 RESID 25 (T): H 9.170 9.170 8.845 0.325 RESID 26 (I): N 122.500 122.500 123.622 -1.122 RESID 26 (I): HA 5.270 5.270 4.845 0.425 RESID 26 (I): C 172.200 172.200 174.193 -1.993 RESID 26 (I): CA 57.700 57.700 57.805 -0.105 RESID 26 (I): CB 42.300 42.300 40.131 2.169 RESID 26 (I): H 8.910 8.910 8.840 0.070 RESID 27 (Y): N 129.400 129.400 123.483 5.917 RESID 27 (Y): HA 5.180 5.180 5.395 -0.215 RESID 27 (Y): CA 58.500 58.500 56.546 1.954 RESID 27 (Y): CB 37.100 37.100 39.315 -2.215 RESID 27 (Y): H 9.090 9.090 9.079 0.011 RESID 29 (N): CB 42.700 42.700 40.964 1.736 RESID 30 (P): HA 4.850 4.850 4.344 0.506 RESID 30 (P): C 177.000 177.000 175.710 1.290 RESID 30 (P): CA 64.200 64.200 62.828 1.372 RESID 30 (P): CB 32.700 32.700 31.902 0.798 RESID 31 (V): N 112.100 112.100 124.080 -11.980 RESID 31 (V): HA 4.160 4.160 4.361 -0.201 RESID 31 (V): C 175.000 175.000 175.143 -0.143 RESID 31 (V): CA 62.000 62.000 60.152 1.848 RESID 31 (V): CB 31.500 31.500 34.466 -2.966 RESID 31 (V): H 7.290 7.290 8.243 -0.953 RESID 32 (C): N 126.100 126.100 127.617 -1.517 RESID 32 (C): HA 4.360 4.360 4.341 0.019 RESID 32 (C): CA 59.300 59.300 60.897 -1.597 RESID 32 (C): CB 31.200 31.200 27.859 3.341 RESID 32 (C): H 7.780 7.780 8.839 -1.059 RESID 33 (G): C 177.400 177.400 175.868 1.532 RESID 33 (G): CA 47.700 47.700 46.901 0.799 RESID 34 (T): N 123.700 123.700 119.271 4.429 RESID 34 (T): HA 4.250 4.250 3.950 0.300 RESID 34 (T): C 175.600 175.600 176.441 -0.841 RESID 34 (T): CA 67.600 67.600 66.471 1.129 RESID 34 (T): CB 68.700 68.700 68.394 0.306 RESID 34 (T): H 9.110 9.110 7.920 1.190 RESID 35 (S): N 123.600 123.600 117.786 5.814 RESID 35 (S): C 177.900 177.900 176.544 1.356 RESID 35 (S): CA 63.800 63.800 61.579 2.221 RESID 35 (S): CB 63.800 63.800 62.899 0.901 RESID 35 (S): H 9.530 9.530 8.220 1.310 RESID 36 (R): N 113.400 113.400 120.509 -7.109 RESID 36 (R): HA 4.000 4.000 4.047 -0.047 RESID 36 (R): C 179.200 179.200 178.566 0.634 RESID 36 (R): CA 61.300 61.300 59.320 1.980 RESID 36 (R): CB 31.300 31.300 30.078 1.222 RESID 36 (R): H 8.740 8.740 8.106 0.634 RESID 37 (K): N 121.900 121.900 120.639 1.261 RESID 37 (K): HA 4.140 4.140 4.102 0.038 RESID 37 (K): C 179.400 179.400 178.865 0.535 RESID 37 (K): CA 59.700 59.700 59.086 0.615 RESID 37 (K): CB 32.600 32.600 31.985 0.614 RESID 37 (K): H 7.980 7.980 7.981 -0.001 RESID 38 (V): N 120.900 120.900 117.152 3.748 RESID 38 (V): HA 3.620 3.620 3.632 -0.012 RESID 38 (V): C 177.300 177.300 177.737 -0.437 RESID 38 (V): CA 67.300 67.300 66.647 0.653 RESID 38 (V): CB 31.900 31.900 31.469 0.431 RESID 38 (V): H 8.670 8.670 7.878 0.792 RESID 39 (L): N 120.200 120.200 120.059 0.141 RESID 39 (L): C 178.300 178.300 179.369 -1.069 RESID 39 (L): CA 58.600 58.600 57.627 0.973 RESID 39 (L): CB 41.600 41.600 41.341 0.259 RESID 39 (L): H 8.300 8.300 8.281 0.019 RESID 40 (G): N 103.600 103.600 108.094 -4.494 RESID 40 (G): C 176.600 176.600 176.399 0.201 RESID 40 (G): CA 47.400 47.400 47.102 0.298 RESID 40 (G): H 8.050 8.050 8.214 -0.164 RESID 41 (M): N 122.300 122.300 121.143 1.157 RESID 41 (M): HA 4.030 4.030 4.206 -0.176 RESID 41 (M): C 179.200 179.200 178.660 0.540 RESID 41 (M): CA 59.900 59.900 57.528 2.372 RESID 41 (M): CB 33.600 33.600 31.735 1.865 RESID 41 (M): H 8.310 8.310 7.996 0.314 RESID 42 (I): N 120.600 120.600 119.621 0.979 RESID 42 (I): HA 3.540 3.540 3.597 -0.057 RESID 42 (I): C 177.600 177.600 177.729 -0.129 RESID 42 (I): CA 66.200 66.200 65.390 0.810 RESID 42 (I): CB 39.100 39.100 37.436 1.664 RESID 42 (I): H 8.260 8.260 8.266 -0.006 RESID 43 (R): N 117.200 117.200 119.440 -2.240 RESID 43 (R): C 182.100 182.100 178.598 3.502 RESID 43 (R): CA 59.100 59.100 58.942 0.158 RESID 43 (R): CB 29.400 29.400 29.689 -0.289 RESID 43 (R): H 7.810 7.810 8.174 -0.364 RESID 44 (E): N 122.200 122.200 119.566 2.634 RESID 44 (E): HA 4.050 4.050 4.174 -0.124 RESID 44 (E): C 177.600 177.600 178.107 -0.507 RESID 44 (E): CA 59.100 59.100 58.525 0.575 RESID 44 (E): CB 29.500 29.500 29.420 0.080 RESID 44 (E): H 8.670 8.670 8.057 0.613 RESID 45 (A): N 120.400 120.400 119.961 0.439 RESID 45 (A): HA 4.420 4.420 4.163 0.257 RESID 45 (A): C 177.300 177.300 177.169 0.131 RESID 45 (A): CA 52.500 52.500 52.849 -0.349 RESID 45 (A): CB 18.400 18.400 19.776 -1.377 RESID 45 (A): H 7.430 7.430 7.876 -0.446 RESID 46 (G): N 106.000 106.000 104.878 1.122 RESID 46 (G): C 173.800 173.800 173.871 -0.071 RESID 46 (G): CA 45.300 45.300 44.682 0.618 RESID 46 (G): H 8.080 8.080 7.648 0.432 RESID 47 (I): N 121.500 121.500 119.895 1.605 RESID 47 (I): HA 4.100 4.100 4.456 -0.356 RESID 47 (I): C 174.100 174.100 174.284 -0.184 RESID 47 (I): CA 59.700 59.700 58.442 1.258 RESID 47 (I): CB 41.100 41.100 39.762 1.338 RESID 47 (I): H 7.180 7.180 7.712 -0.532 RESID 48 (E): N 127.000 127.000 124.701 2.299 RESID 48 (E): HA 5.200 5.200 4.702 0.498 RESID 48 (E): CA 51.300 51.300 51.928 -0.628 RESID 48 (E): CB 29.400 29.400 28.986 0.413 RESID 48 (E): H 8.440 8.440 8.572 -0.132 RESID 49 (P): HA 4.640 4.640 4.652 -0.012 RESID 49 (P): C 175.200 175.200 176.512 -1.312 RESID 49 (P): CA 61.900 61.900 62.160 -0.259 RESID 49 (P): CB 32.700 32.700 32.674 0.026 RESID 50 (H): N 119.000 119.000 120.377 -1.377 RESID 50 (H): HA 4.700 4.700 4.744 -0.044 RESID 50 (H): C 174.200 174.200 174.925 -0.725 RESID 50 (H): CA 55.400 55.400 54.372 1.028 RESID 50 (H): CB 29.100 29.100 31.064 -1.964 RESID 50 (H): H 9.160 9.160 8.343 0.817 RESID 51 (V): N 128.400 128.400 126.964 1.436 RESID 51 (V): HA 4.240 4.240 3.986 0.254 RESID 51 (V): C 175.600 175.600 175.096 0.504 RESID 51 (V): CA 62.200 62.200 63.414 -1.214 RESID 51 (V): CB 32.200 32.200 31.063 1.137 RESID 51 (V): H 8.760 8.760 8.808 -0.048 RESID 52 (I): N 129.400 129.400 129.261 0.139 RESID 52 (I): HA 4.220 4.220 4.346 -0.126 RESID 52 (I): C 176.500 176.500 174.857 1.643 RESID 52 (I): CA 60.300 60.300 59.300 1.000 RESID 52 (I): CB 38.200 38.200 38.946 -0.746 RESID 52 (I): H 9.000 9.000 8.605 0.395 RESID 53 (E): N 129.900 129.900 126.891 3.009 RESID 53 (E): HA 5.130 5.130 4.690 0.440 RESID 53 (E): C 174.200 174.200 175.462 -1.262 RESID 53 (E): CA 55.900 55.900 55.088 0.812 RESID 53 (E): CB 28.300 28.300 29.844 -1.544 RESID 53 (E): H 9.180 9.180 8.647 0.533 RESID 54 (Y): N 124.200 124.200 123.080 1.120 RESID 54 (Y): HA 5.200 5.200 4.871 0.329 RESID 54 (Y): C 174.200 174.200 175.478 -1.278 RESID 54 (Y): CA 54.100 54.100 56.222 -2.122 RESID 54 (Y): CB 38.000 38.000 39.927 -1.927 RESID 54 (Y): H 8.460 8.460 8.292 0.168 RESID 55 (M): N 121.900 121.900 121.319 0.581 RESID 55 (M): H 7.660 7.660 8.519 -0.859 RESID 56 (K): C 176.700 176.700 175.392 1.308 RESID 56 (K): CA 56.900 56.900 57.564 -0.664 RESID 56 (K): CB 29.200 29.200 32.346 -3.146 RESID 57 (T): N 114.700 114.700 116.073 -1.373 RESID 57 (T): HA 4.720 4.720 4.538 0.182 RESID 57 (T): CB 70.500 70.500 69.531 0.969 RESID 57 (T): H 7.940 7.940 8.213 -0.273 RESID 58 (P): HA 4.700 4.700 4.553 0.147 RESID 58 (P): C 177.400 177.400 176.481 0.919 RESID 58 (P): CA 62.800 62.800 62.930 -0.130 RESID 58 (P): CB 32.600 32.600 32.234 0.366 RESID 59 (L): N 125.300 125.300 126.347 -1.047 RESID 59 (L): HA 4.580 4.580 4.746 -0.166 RESID 59 (L): CB 42.300 42.300 41.613 0.687 RESID 59 (L): H 8.760 8.760 8.335 0.425 RESID 60 (P): HA 4.510 4.510 4.619 -0.109 RESID 60 (P): C 178.400 178.400 177.329 1.071 RESID 60 (P): CA 62.100 62.100 62.180 -0.080 RESID 60 (P): CB 32.300 32.300 32.595 -0.295 RESID 61 (R): N 125.800 125.800 121.898 3.902 RESID 61 (R): HA 3.700 3.700 3.898 -0.198 RESID 61 (R): C 177.800 177.800 177.879 -0.079 RESID 61 (R): CA 60.800 60.800 59.758 1.042 RESID 61 (R): CB 30.400 30.400 29.388 1.012 RESID 61 (R): H 8.980 8.980 8.749 0.231 RESID 62 (D): N 113.300 113.300 118.834 -5.534 RESID 62 (D): HA 4.240 4.240 4.388 -0.148 RESID 62 (D): C 179.100 179.100 178.562 0.538 RESID 62 (D): CA 57.000 57.000 57.347 -0.347 RESID 62 (D): CB 39.700 39.700 40.459 -0.758 RESID 62 (D): H 8.820 8.820 8.675 0.145 RESID 63 (M): N 118.800 118.800 118.068 0.732 RESID 63 (M): HA 4.460 4.460 4.221 0.239 RESID 63 (M): C 177.700 177.700 178.582 -0.882 RESID 63 (M): CA 57.200 57.200 57.741 -0.541 RESID 63 (M): CB 32.500 32.500 32.116 0.384 RESID 63 (M): H 7.340 7.340 7.391 -0.051 RESID 64 (L): N 121.000 121.000 122.406 -1.406 RESID 64 (L): HA 3.960 3.960 4.023 -0.063 RESID 64 (L): C 178.000 178.000 178.202 -0.202 RESID 64 (L): CA 58.300 58.300 58.104 0.196 RESID 64 (L): CB 41.400 41.400 41.592 -0.192 RESID 64 (L): H 7.570 7.570 8.256 -0.686 RESID 65 (V): N 117.200 117.200 119.587 -2.387 RESID 65 (V): HA 3.430 3.430 3.553 -0.123 RESID 65 (V): C 178.500 178.500 177.505 0.995 RESID 65 (V): CA 67.600 67.600 66.632 0.968 RESID 65 (V): CB 32.000 32.000 31.767 0.233 RESID 65 (V): H 8.250 8.250 8.713 -0.463 RESID 66 (E): N 120.200 120.200 120.348 -0.148 RESID 66 (E): HA 4.340 4.340 4.073 0.267 RESID 66 (E): C 178.500 178.500 179.028 -0.528 RESID 66 (E): CA 58.700 58.700 59.591 -0.891 RESID 66 (E): CB 29.200 29.200 29.613 -0.412 RESID 66 (E): H 7.510 7.510 7.985 -0.475 RESID 67 (L): N 121.100 121.100 119.413 1.687 RESID 67 (L): HA 3.990 3.990 4.086 -0.096 RESID 67 (L): C 179.400 179.400 179.014 0.386 RESID 67 (L): CA 58.400 58.400 57.753 0.647 RESID 67 (L): CB 41.800 41.800 42.260 -0.460 RESID 67 (L): H 8.480 8.480 7.917 0.563 RESID 68 (L): N 118.500 118.500 118.263 0.237 RESID 68 (L): HA 3.780 3.780 4.272 -0.492 RESID 68 (L): C 179.100 179.100 178.239 0.861 RESID 68 (L): CA 58.700 58.700 57.666 1.034 RESID 68 (L): CB 41.400 41.400 41.642 -0.242 RESID 68 (L): H 8.250 8.250 8.401 -0.151 RESID 69 (R): N 119.200 119.200 118.291 0.909 RESID 69 (R): HA 4.050 4.050 4.288 -0.238 RESID 69 (R): C 180.400 180.400 178.159 2.241 RESID 69 (R): CA 59.500 59.500 58.281 1.219 RESID 69 (R): CB 30.100 30.100 30.019 0.081 RESID 69 (R): H 7.950 7.950 8.242 -0.292 RESID 70 (Q): N 118.500 118.500 117.217 1.283 RESID 70 (Q): HA 4.030 4.030 4.179 -0.149 RESID 70 (Q): C 179.900 179.900 178.022 1.878 RESID 70 (Q): CA 58.900 58.900 57.663 1.237 RESID 70 (Q): CB 29.400 29.400 28.489 0.911 RESID 70 (Q): H 8.450 8.450 7.853 0.597 RESID 71 (M): N 117.500 117.500 119.113 -1.613 RESID 71 (M): HA 4.140 4.140 4.114 0.026 RESID 71 (M): C 175.200 175.200 177.043 -1.843 RESID 71 (M): CA 58.200 58.200 58.010 0.190 RESID 71 (M): CB 36.200 36.200 33.088 3.112 RESID 71 (M): H 8.380 8.380 7.892 0.488 RESID 72 (A): N 120.400 120.400 117.527 2.873 RESID 72 (A): HA 4.030 4.030 4.459 -0.429 RESID 72 (A): C 176.600 176.600 176.896 -0.296 RESID 72 (A): CA 52.800 52.800 52.257 0.543 RESID 72 (A): CB 16.500 16.500 21.289 -4.789 RESID 72 (A): H 8.100 8.100 7.617 0.483 RESID 73 (I): N 108.600 108.600 115.316 -6.716 RESID 73 (I): C 174.700 174.700 174.552 0.148 RESID 73 (I): CA 58.900 58.900 58.707 0.193 RESID 73 (I): CB 41.600 41.600 39.208 2.392 RESID 73 (I): H 7.240 7.240 7.892 -0.652 RESID 74 (S): N 116.500 116.500 117.809 -1.309 RESID 74 (S): HA 4.780 4.780 4.525 0.255 RESID 74 (S): CA 55.900 55.900 59.199 -3.299 RESID 74 (S): CB 63.500 63.500 63.191 0.309 RESID 74 (S): H 8.290 8.290 8.591 -0.301 RESID 75 (P): HA 4.760 4.760 4.353 0.407 RESID 75 (P): C 178.200 178.200 177.842 0.358 RESID 75 (P): CA 65.600 65.600 64.309 1.291 RESID 75 (P): CB 32.100 32.100 31.867 0.233 RESID 76 (R): N 114.400 114.400 117.802 -3.402 RESID 76 (R): C 178.100 178.100 175.696 2.404 RESID 76 (R): CA 60.000 60.000 58.602 1.398 RESID 76 (R): CB 29.400 29.400 29.434 -0.034 RESID 76 (R): H 8.340 8.340 8.439 -0.099 RESID 77 (A): N 119.400 119.400 120.396 -0.996 RESID 77 (A): HA 4.230 4.230 4.571 -0.341 RESID 77 (A): C 178.100 178.100 176.585 1.515 RESID 77 (A): CA 53.800 53.800 50.989 2.811 RESID 77 (A): CB 18.600 18.600 18.563 0.037 RESID 77 (A): H 7.720 7.720 7.552 0.168 RESID 78 (L): N 119.400 119.400 120.249 -0.849 RESID 78 (L): HA 4.380 4.380 4.421 -0.041 RESID 78 (L): C 174.800 174.800 176.252 -1.452 RESID 78 (L): CA 52.900 52.900 55.587 -2.688 RESID 78 (L): CB 44.100 44.100 43.891 0.209 RESID 78 (L): H 7.610 7.610 7.487 0.123 RESID 79 (L): N 118.700 118.700 121.366 -2.666 RESID 79 (L): HA 4.650 4.650 4.048 0.602 RESID 79 (L): C 178.900 178.900 176.942 1.958 RESID 79 (L): CA 55.100 55.100 54.979 0.121 RESID 79 (L): CB 44.600 44.600 38.971 5.629 RESID 79 (L): H 7.220 7.220 7.743 -0.523 RESID 80 (R): N 124.000 124.000 125.424 -1.424 RESID 80 (R): HA 4.220 4.220 4.081 0.139 RESID 80 (R): C 174.800 174.800 177.000 -2.200 RESID 80 (R): CA 56.200 56.200 56.988 -0.788 RESID 80 (R): CB 30.700 30.700 31.338 -0.638 RESID 80 (R): H 8.780 8.780 7.897 0.883 RESID 81 (A): N 124.400 124.400 123.544 0.856 RESID 81 (A): HA 2.490 2.490 4.242 -1.752 RESID 81 (A): C 177.600 177.600 178.635 -1.035 RESID 81 (A): CA 52.700 52.700 54.811 -2.111 RESID 81 (A): CB 18.600 18.600 18.984 -0.384 RESID 81 (A): H 7.420 7.420 8.423 -1.003 RESID 82 (K): N 114.500 114.500 118.022 -3.522 RESID 82 (K): HA 4.250 4.250 4.022 0.228 RESID 82 (K): C 177.700 177.700 178.204 -0.504 RESID 82 (K): CA 55.800 55.800 58.082 -2.282 RESID 82 (K): CB 31.400 31.400 32.120 -0.720 RESID 82 (K): H 8.190 8.190 8.531 -0.341 RESID 83 (E): N 118.700 118.700 119.932 -1.232 RESID 83 (E): HA 4.200 4.200 4.336 -0.136 RESID 83 (E): CA 55.800 55.800 55.413 0.387 RESID 83 (E): CB 29.300 29.300 27.739 1.561 RESID 83 (E): H 7.120 7.120 7.923 -0.803 RESID 84 (A): HA 4.210 4.210 3.891 0.319 RESID 84 (A): C 180.900 180.900 179.251 1.649 RESID 84 (A): CA 55.700 55.700 55.725 -0.025 RESID 84 (A): CB 17.800 17.800 18.849 -1.049 RESID 85 (R): N 115.800 115.800 118.425 -2.625 RESID 85 (R): HA 4.060 4.060 4.140 -0.080 RESID 85 (R): C 178.200 178.200 178.396 -0.196 RESID 85 (R): CA 56.900 56.900 59.189 -2.289 RESID 85 (R): CB 29.900 29.900 29.469 0.431 RESID 85 (R): H 9.280 9.280 8.242 1.038 RESID 86 (Y): N 118.300 118.300 120.204 -1.904 RESID 86 (Y): HA 3.840 3.840 4.052 -0.212 RESID 86 (Y): C 176.500 176.500 176.750 -0.250 RESID 86 (Y): CA 61.200 61.200 61.988 -0.788 RESID 86 (Y): CB 38.200 38.200 37.838 0.362 RESID 86 (Y): H 7.270 7.270 8.685 -1.415 RESID 87 (A): N 120.500 120.500 119.462 1.038 RESID 87 (A): HA 4.340 4.340 3.409 0.931 RESID 87 (A): C 181.900 181.900 179.999 1.901 RESID 87 (A): CA 54.400 54.400 54.096 0.304 RESID 87 (A): CB 18.400 18.400 17.971 0.429 RESID 87 (A): H 7.110 7.110 7.864 -0.754 RESID 88 (E): N 119.500 119.500 120.383 -0.883 RESID 88 (E): HA 3.980 3.980 3.993 -0.013 RESID 88 (E): C 178.800 178.800 178.443 0.357 RESID 88 (E): CA 59.300 59.300 58.773 0.527 RESID 88 (E): CB 30.500 30.500 29.697 0.803 RESID 88 (E): H 8.240 8.240 8.163 0.077 RESID 89 (L): N 115.100 115.100 117.486 -2.386 RESID 89 (L): HA 4.280 4.280 4.215 0.065 RESID 89 (L): C 176.900 176.900 177.365 -0.465 RESID 89 (L): CA 54.500 54.500 55.499 -0.999 RESID 89 (L): CB 42.800 42.800 42.310 0.490 RESID 89 (L): H 7.430 7.430 7.935 -0.505 RESID 90 (G): N 108.200 108.200 106.136 2.064 RESID 90 (G): C 176.900 176.900 175.849 1.051 RESID 90 (G): CA 47.000 47.000 45.584 1.416 RESID 90 (G): H 7.690 7.690 7.554 0.136 RESID 91 (L): N 113.000 113.000 119.870 -6.870 RESID 91 (L): HA 3.770 3.770 4.062 -0.292 RESID 91 (L): CA 55.700 55.700 57.281 -1.581 RESID 91 (L): CB 39.300 39.300 41.035 -1.736 RESID 91 (L): H 7.000 7.000 7.372 -0.372 RESID 92 (D): N 117.000 117.000 115.500 1.500 RESID 92 (D): HA 4.440 4.440 4.514 -0.074 RESID 92 (D): C 175.400 175.400 175.928 -0.528 RESID 92 (D): CA 54.800 54.800 55.213 -0.413 RESID 92 (D): CB 40.700 40.700 40.795 -0.095 RESID 92 (D): H 8.510 8.510 7.907 0.603 RESID 93 (D): N 120.600 120.600 119.988 0.612 RESID 93 (D): HA 4.580 4.580 4.583 -0.003 RESID 93 (D): C 176.000 176.000 176.135 -0.135 RESID 93 (D): CA 52.100 52.100 53.962 -1.862 RESID 93 (D): CB 41.500 41.500 40.895 0.605 RESID 93 (D): H 7.000 7.000 7.563 -0.563 RESID 94 (P): HA 4.300 4.300 4.314 -0.014 RESID 94 (P): C 178.100 178.100 176.475 1.625 RESID 94 (P): CA 63.800 63.800 63.535 0.265 RESID 94 (P): CB 32.200 32.200 32.089 0.111 RESID 95 (A): N 121.900 121.900 120.693 1.207 RESID 95 (A): HA 4.270 4.270 4.425 -0.155 RESID 95 (A): C 178.400 178.400 176.487 1.913 RESID 95 (A): CA 52.500 52.500 52.056 0.445 RESID 95 (A): CB 19.200 19.200 18.309 0.891 RESID 95 (A): H 8.610 8.610 8.076 0.534 RESID 96 (L): N 117.600 117.600 120.007 -2.407 RESID 96 (L): HA 4.170 4.170 4.850 -0.680 RESID 96 (L): C 177.600 177.600 176.182 1.418 RESID 96 (L): CA 55.500 55.500 53.951 1.549 RESID 96 (L): CB 42.400 42.400 44.666 -2.266 RESID 96 (L): H 7.010 7.010 7.719 -0.709 RESID 97 (S): N 119.200 119.200 113.904 5.296 RESID 97 (S): HA 4.360 4.360 4.810 -0.450 RESID 97 (S): C 174.400 174.400 174.245 0.155 RESID 97 (S): CA 57.300 57.300 57.363 -0.063 RESID 97 (S): CB 64.900 64.900 65.897 -0.997 RESID 97 (S): H 8.620 8.620 8.076 0.544 RESID 98 (D): N 122.000 122.000 123.460 -1.460 RESID 98 (D): HA 4.270 4.270 4.368 -0.098 RESID 98 (D): C 178.100 178.100 178.424 -0.324 RESID 98 (D): CA 57.800 57.800 57.063 0.737 RESID 98 (D): CB 40.100 40.100 40.779 -0.679 RESID 98 (D): H 9.050 9.050 8.776 0.274 RESID 99 (E): N 116.100 116.100 119.930 -3.830 RESID 99 (E): HA 3.790 3.790 4.050 -0.260 RESID 99 (E): C 176.800 176.800 178.749 -1.949 RESID 99 (E): CA 59.900 59.900 59.765 0.135 RESID 99 (E): CB 29.200 29.200 29.555 -0.355 RESID 99 (E): H 8.250 8.250 8.573 -0.323 RESID 100 (V): N 118.000 118.000 118.149 -0.149 RESID 100 (V): HA 3.810 3.810 3.856 -0.046 RESID 100 (V): C 179.200 179.200 178.074 1.126 RESID 100 (V): CA 65.600 65.600 65.268 0.332 RESID 100 (V): CB 31.400 31.400 30.763 0.637 RESID 100 (V): H 7.290 7.290 7.524 -0.234 RESID 101 (L): N 120.100 120.100 120.740 -0.640 RESID 101 (L): HA 3.950 3.950 3.996 -0.046 RESID 101 (L): CA 58.100 58.100 58.205 -0.105 RESID 101 (L): CB 41.500 41.500 40.747 0.753 RESID 101 (L): H 7.610 7.610 7.904 -0.294 RESID 102 (I): N 118.900 118.900 120.033 -1.133 RESID 102 (I): HA 3.420 3.420 3.543 -0.123 RESID 102 (I): C 177.700 177.700 177.630 0.070 RESID 102 (I): CA 66.400 66.400 66.411 -0.011 RESID 102 (I): CB 38.500 38.500 37.597 0.903 RESID 102 (I): H 8.260 8.260 8.624 -0.364 RESID 103 (D): N 118.000 118.000 119.999 -1.999 RESID 103 (D): HA 4.320 4.320 4.254 0.066 RESID 103 (D): C 179.400 179.400 178.315 1.085 RESID 103 (D): CA 57.800 57.800 57.315 0.485 RESID 103 (D): CB 40.100 40.100 40.668 -0.568 RESID 103 (D): H 8.080 8.080 8.051 0.029 RESID 104 (A): N 121.500 121.500 121.792 -0.292 RESID 104 (A): HA 4.070 4.070 4.063 0.007 RESID 104 (A): C 179.900 179.900 179.351 0.549 RESID 104 (A): CA 55.400 55.400 55.009 0.391 RESID 104 (A): CB 17.700 17.700 18.694 -0.994 RESID 104 (A): H 8.210 8.210 7.949 0.261 RESID 105 (M): N 115.800 115.800 118.975 -3.175 RESID 105 (M): HA 3.940 3.940 4.063 -0.123 RESID 105 (M): C 176.700 176.700 178.004 -1.304 RESID 105 (M): CA 59.500 59.500 59.220 0.280 RESID 105 (M): CB 35.400 35.400 33.063 2.337 RESID 105 (M): H 7.520 7.520 7.738 -0.218 RESID 106 (I): N 118.100 118.100 115.802 2.298 RESID 106 (I): HA 4.020 4.020 3.893 0.127 RESID 106 (I): C 178.200 178.200 177.396 0.804 RESID 106 (I): CA 62.000 62.000 63.131 -1.131 RESID 106 (I): CB 36.700 36.700 36.781 -0.081 RESID 106 (I): H 7.730 7.730 8.490 -0.760 RESID 107 (S): N 112.400 112.400 113.731 -1.331 RESID 107 (S): HA 4.340 4.340 4.414 -0.074 RESID 107 (S): C 174.800 174.800 174.833 -0.033 RESID 107 (S): CA 60.400 60.400 59.146 1.254 RESID 107 (S): CB 64.000 64.000 64.132 -0.133 RESID 107 (S): H 8.160 8.160 7.427 0.733 RESID 108 (N): N 116.400 116.400 120.699 -4.299 RESID 108 (N): HA 5.290 5.290 4.989 0.301 RESID 108 (N): CA 51.100 51.100 51.904 -0.804 RESID 108 (N): CB 40.200 40.200 38.600 1.600 RESID 108 (N): H 7.700 7.700 7.689 0.011 RESID 109 (P): HA 4.770 4.770 4.328 0.442 RESID 109 (P): CA 65.800 65.800 64.763 1.037 RESID 109 (P): CB 32.200 32.200 31.897 0.303 RESID 110 (V): N 119.100 119.100 117.856 1.244 RESID 110 (V): HA 4.050 4.050 3.852 0.198 RESID 110 (V): C 175.200 175.200 176.214 -1.014 RESID 110 (V): CA 64.600 64.600 63.906 0.694 RESID 110 (V): CB 31.200 31.200 31.145 0.056 RESID 110 (V): H 8.280 8.280 8.002 0.278 RESID 111 (L): N 115.200 115.200 112.411 2.789 RESID 111 (L): CA 55.400 55.400 55.141 0.259 RESID 111 (L): CB 44.200 44.200 42.126 2.074 RESID 111 (L): H 8.420 8.420 7.257 1.163 RESID 112 (M): N 118.900 118.900 117.337 1.563 RESID 112 (M): HA 4.060 4.060 4.225 -0.165 RESID 112 (M): CA 56.500 56.500 56.787 -0.287 RESID 112 (M): CB 35.600 35.600 31.495 4.105 RESID 112 (M): H 7.940 7.940 7.670 0.270 RESID 113 (N): N 125.800 125.800 121.771 4.029 RESID 113 (N): HA 4.640 4.640 4.795 -0.155 RESID 113 (N): C 170.700 170.700 176.601 -5.901 RESID 113 (N): CA 52.200 52.200 53.547 -1.347 RESID 113 (N): CB 36.900 36.900 39.058 -2.158 RESID 113 (N): H 9.140 9.140 8.453 0.687 RESID 114 (R): N 113.200 113.200 120.120 -6.920 RESID 114 (R): CA 53.800 53.800 59.538 -5.737 RESID 114 (R): CB 30.800 30.800 29.558 1.242 RESID 114 (R): H 7.970 7.970 8.234 -0.264 RESID 115 (P): HA 4.820 4.820 4.867 -0.047 RESID 115 (P): C 175.400 175.400 176.021 -0.621 RESID 115 (P): CA 62.600 62.600 62.644 -0.044 RESID 115 (P): CB 33.400 33.400 31.465 1.935 RESID 116 (V): N 124.500 124.500 127.481 -2.981 RESID 116 (V): HA 5.080 5.080 4.401 0.679 RESID 116 (V): C 174.500 174.500 174.348 0.152 RESID 116 (V): CA 62.500 62.500 60.992 1.508 RESID 116 (V): CB 33.000 33.000 34.893 -1.893 RESID 116 (V): H 7.840 7.840 8.907 -1.067 RESID 117 (V): N 128.000 128.000 128.616 -0.616 RESID 117 (V): HA 4.780 4.780 4.536 0.244 RESID 117 (V): CA 61.000 61.000 60.088 0.912 RESID 117 (V): CB 34.800 34.800 34.618 0.182 RESID 117 (V): H 8.670 8.670 9.268 -0.598 RESID 118 (V): N 125.700 125.700 129.875 -4.175 RESID 118 (V): C 175.700 175.700 174.653 1.047 RESID 118 (V): CA 61.200 61.200 60.951 0.249 RESID 118 (V): CB 35.000 35.000 32.747 2.253 RESID 118 (V): H 9.110 9.110 9.238 -0.128 RESID 119 (T): N 118.500 118.500 118.392 0.108 RESID 119 (T): HA 5.490 5.490 5.096 0.394 RESID 119 (T): CA 58.800 58.800 58.004 0.796 RESID 119 (T): CB 69.800 69.800 70.679 -0.879 RESID 119 (T): H 9.370 9.370 8.834 0.536 RESID 120 (P): HA 4.480 4.480 4.559 -0.079 RESID 120 (P): C 177.800 177.800 177.055 0.745 RESID 120 (P): CA 65.100 65.100 64.491 0.609 RESID 120 (P): CB 32.300 32.300 31.543 0.757 RESID 121 (K): N 113.600 113.600 118.008 -4.408 RESID 121 (K): HA 4.260 4.260 4.477 -0.217 RESID 121 (K): C 176.400 176.400 175.684 0.716 RESID 121 (K): CA 57.200 57.200 55.425 1.775 RESID 121 (K): CB 33.800 33.800 33.978 -0.178 RESID 121 (K): H 8.360 8.360 7.995 0.365 RESID 122 (G): N 108.400 108.400 107.068 1.332 RESID 122 (G): C 169.500 169.500 171.406 -1.906 RESID 122 (G): CA 45.100 45.100 44.922 0.178 RESID 122 (G): H 7.900 7.900 7.473 0.427 RESID 123 (V): N 117.100 117.100 120.638 -3.538 RESID 123 (V): HA 5.460 5.460 5.073 0.387 RESID 123 (V): C 176.100 176.100 174.810 1.290 RESID 123 (V): CA 60.000 60.000 60.117 -0.117 RESID 123 (V): CB 34.800 34.800 34.634 0.166 RESID 123 (V): H 8.080 8.080 8.418 -0.338 RESID 124 (R): N 122.300 122.300 125.747 -3.447 RESID 124 (R): HA 4.660 4.660 4.546 0.114 RESID 124 (R): C 174.800 174.800 174.223 0.577 RESID 124 (R): CA 54.400 54.400 53.991 0.409 RESID 124 (R): CB 35.900 35.900 34.198 1.702 RESID 124 (R): H 8.510 8.510 8.861 -0.351 RESID 125 (L): N 125.500 125.500 121.792 3.708 RESID 125 (L): HA 4.600 4.600 4.273 0.327 RESID 125 (L): C 176.500 176.500 177.894 -1.394 RESID 125 (L): CA 54.700 54.700 56.181 -1.480 RESID 125 (L): CB 40.900 40.900 42.744 -1.844 RESID 125 (L): H 8.860 8.860 8.594 0.266 RESID 126 (C): N 129.700 129.700 123.971 5.729 RESID 126 (C): HA 4.490 4.490 4.233 0.257 RESID 126 (C): C 172.000 172.000 174.394 -2.394 RESID 126 (C): CA 59.900 59.900 59.357 0.543 RESID 126 (C): CB 27.300 27.300 27.627 -0.327 RESID 126 (C): H 8.540 8.540 8.789 -0.249 RESID 127 (R): N 117.500 117.500 118.371 -0.871 RESID 127 (R): HA 4.190 4.190 4.749 -0.559 RESID 127 (R): CA 53.200 53.200 53.275 -0.075 RESID 127 (R): CB 33.400 33.400 32.383 1.017 RESID 127 (R): H 6.930 6.930 7.249 -0.319 RESID 128 (P): C 177.100 177.100 177.001 0.099 RESID 128 (P): CA 63.200 63.200 62.486 0.715 RESID 128 (P): CB 35.300 35.300 32.594 2.706 RESID 129 (A): N 124.000 124.000 120.700 3.300 RESID 129 (A): HA 3.850 3.850 4.020 -0.170 RESID 129 (A): C 177.700 177.700 180.113 -2.413 RESID 129 (A): CA 55.200 55.200 55.237 -0.037 RESID 129 (A): CB 19.900 19.900 18.472 1.428 RESID 129 (A): H 9.320 9.320 8.551 0.769 RESID 130 (E): N 111.600 111.600 117.792 -6.192 RESID 130 (E): HA 3.840 3.840 4.000 -0.160 RESID 130 (E): C 178.200 178.200 178.635 -0.435 RESID 130 (E): CA 60.500 60.500 59.812 0.688 RESID 130 (E): CB 28.100 28.100 29.292 -1.192 RESID 130 (E): H 9.490 9.490 8.751 0.739 RESID 131 (T): N 116.100 116.100 114.998 1.102 RESID 131 (T): HA 4.040 4.040 4.003 0.037 RESID 131 (T): C 175.800 175.800 176.567 -0.767 RESID 131 (T): CA 65.600 65.600 65.594 0.006 RESID 131 (T): CB 69.800 69.800 68.124 1.676 RESID 131 (T): H 7.940 7.940 7.604 0.336 RESID 132 (V): N 119.200 119.200 121.974 -2.774 RESID 132 (V): HA 3.880 3.880 3.696 0.184 RESID 132 (V): C 176.500 176.500 177.529 -1.029 RESID 132 (V): CA 64.100 64.100 65.818 -1.718 RESID 132 (V): CB 32.400 32.400 31.068 1.332 RESID 132 (V): H 8.130 8.130 7.683 0.447 RESID 133 (Q): N 118.500 118.500 119.050 -0.550 RESID 133 (Q): HA 3.850 3.850 4.037 -0.187 RESID 133 (Q): C 178.500 178.500 178.034 0.466 RESID 133 (Q): CA 58.800 58.800 58.874 -0.074 RESID 133 (Q): CB 28.000 28.000 28.627 -0.627 RESID 133 (Q): H 7.690 7.690 7.864 -0.174 RESID 134 (E): N 115.200 115.200 119.184 -3.984 RESID 134 (E): HA 4.140 4.140 4.197 -0.057 RESID 134 (E): C 177.000 177.000 178.254 -1.254 RESID 134 (E): CA 57.800 57.800 58.190 -0.390 RESID 134 (E): CB 29.900 29.900 29.895 0.005 RESID 134 (E): H 7.620 7.620 7.803 -0.183 RESID 135 (L): N 115.600 115.600 119.594 -3.994 RESID 135 (L): HA 4.220 4.220 4.189 0.031 RESID 135 (L): C 176.100 176.100 176.748 -0.648 RESID 135 (L): CA 53.800 53.800 56.442 -2.642 RESID 135 (L): CB 43.300 43.300 42.595 0.705 RESID 135 (L): H 7.740 7.740 7.806 -0.066 N HA C CA CB H RESID 10 (G): -3.218 ----- -0.551 -0.022 ----- -0.164 RESID 11 (T): -3.958 -0.228 ----- 0.307 1.082 0.028 RESID 12 (L): 3.812 -0.509 2.199 2.404 -1.521 1.014 RESID 13 (E): 1.440 -0.485 1.189 1.213 -1.491 -0.066 RESID 14 (A): -1.302 -0.370 1.327 1.152 -1.002 0.058 RESID 15 (Q): -0.923 -0.345 1.601 0.212 -0.203 -0.188 RESID 16 (T): -2.676 0.046 1.742 -0.839 0.499 -0.014 RESID 17 (Q): -2.198 ----- 1.498 0.585 -0.253 -0.058 RESID 18 (G): 1.518 ----- ----- -0.100 ----- 0.066 RESID 19 (P): ----- -0.123 0.351 1.122 -0.060 ----- RESID 20 (G): 2.682 ----- -0.081 0.673 ----- 0.391 RESID 21 (S): 1.337 0.151 0.253 -0.128 1.539 0.037 RESID 22 (M): 2.676 0.005 0.326 -1.279 0.953 0.638 RESID 23 (D): -0.260 -0.269 ----- 0.889 -0.069 -0.312 RESID 24 (V): 2.584 0.291 0.117 -0.035 1.512 -0.056 RESID 25 (T): 0.294 0.713 -0.707 0.560 1.190 0.325 RESID 26 (I): -1.122 0.425 -1.993 -0.105 2.169 0.070 RESID 27 (Y): 5.917 -0.215 ----- 1.954 -2.215 0.011 RESID 29 (N): ----- ----- ----- ----- 1.736 ----- RESID 30 (P): ----- 0.506 1.290 1.372 0.798 ----- RESID 31 (V): -11.980 -0.201 -0.143 1.848 -2.966 -0.953 RESID 32 (C): -1.517 0.019 ----- -1.597 3.341 -1.059 RESID 33 (G): ----- ----- 1.532 0.799 ----- ----- RESID 34 (T): 4.429 0.300 -0.841 1.129 0.306 1.190 RESID 35 (S): 5.814 ----- 1.356 2.221 0.901 1.310 RESID 36 (R): -7.109 -0.047 0.634 1.980 1.222 0.634 RESID 37 (K): 1.261 0.038 0.535 0.615 0.614 -0.001 RESID 38 (V): 3.748 -0.012 -0.437 0.653 0.431 0.792 RESID 39 (L): 0.141 ----- -1.069 0.973 0.259 0.019 RESID 40 (G): -4.494 ----- 0.201 0.298 ----- -0.164 RESID 41 (M): 1.157 -0.176 0.540 2.372 1.865 0.314 RESID 42 (I): 0.979 -0.057 -0.129 0.810 1.664 -0.006 RESID 43 (R): -2.240 ----- 3.502 0.158 -0.289 -0.364 RESID 44 (E): 2.634 -0.124 -0.507 0.575 0.080 0.613 RESID 45 (A): 0.439 0.257 0.131 -0.349 -1.377 -0.446 RESID 46 (G): 1.122 ----- -0.071 0.618 ----- 0.432 RESID 47 (I): 1.605 -0.356 -0.184 1.258 1.338 -0.532 RESID 48 (E): 2.299 0.498 ----- -0.628 0.413 -0.132 RESID 49 (P): ----- -0.012 -1.312 -0.259 0.026 ----- RESID 50 (H): -1.377 -0.044 -0.725 1.028 -1.964 0.817 RESID 51 (V): 1.436 0.254 0.504 -1.214 1.137 -0.048 RESID 52 (I): 0.139 -0.126 1.643 1.000 -0.746 0.395 RESID 53 (E): 3.009 0.440 -1.262 0.812 -1.544 0.533 RESID 54 (Y): 1.120 0.329 -1.278 -2.122 -1.927 0.168 RESID 55 (M): 0.581 ----- ----- ----- ----- -0.859 RESID 56 (K): ----- ----- 1.308 -0.664 -3.146 ----- RESID 57 (T): -1.373 0.182 ----- ----- 0.969 -0.273 RESID 58 (P): ----- 0.147 0.919 -0.130 0.366 ----- RESID 59 (L): -1.047 -0.166 ----- ----- 0.687 0.425 RESID 60 (P): ----- -0.109 1.071 -0.080 -0.295 ----- RESID 61 (R): 3.902 -0.198 -0.079 1.042 1.012 0.231 RESID 62 (D): -5.534 -0.148 0.538 -0.347 -0.758 0.145 RESID 63 (M): 0.732 0.239 -0.882 -0.541 0.384 -0.051 RESID 64 (L): -1.406 -0.063 -0.202 0.196 -0.192 -0.686 RESID 65 (V): -2.387 -0.123 0.995 0.968 0.233 -0.463 RESID 66 (E): -0.148 0.267 -0.528 -0.891 -0.412 -0.475 RESID 67 (L): 1.687 -0.096 0.386 0.647 -0.460 0.563 RESID 68 (L): 0.237 -0.492 0.861 1.034 -0.242 -0.151 RESID 69 (R): 0.909 -0.238 2.241 1.219 0.081 -0.292 RESID 70 (Q): 1.283 -0.149 1.878 1.237 0.911 0.597 RESID 71 (M): -1.613 0.026 -1.843 0.190 3.112 0.488 RESID 72 (A): 2.873 -0.429 -0.296 0.543 -4.789 0.483 RESID 73 (I): -6.716 ----- 0.148 0.193 2.392 -0.652 RESID 74 (S): -1.309 0.255 ----- -3.299 0.309 -0.301 RESID 75 (P): ----- 0.407 0.358 1.291 0.233 ----- RESID 76 (R): -3.402 ----- 2.404 1.398 -0.034 -0.099 RESID 77 (A): -0.996 -0.341 1.515 2.811 0.037 0.168 RESID 78 (L): -0.849 -0.041 -1.452 -2.688 0.209 0.123 RESID 79 (L): -2.666 0.602 1.958 0.121 5.629 -0.523 RESID 80 (R): -1.424 0.139 -2.200 -0.788 -0.638 0.883 RESID 81 (A): 0.856 -1.752 -1.035 -2.111 -0.384 -1.003 RESID 82 (K): -3.522 0.228 -0.504 -2.282 -0.720 -0.341 RESID 83 (E): -1.232 -0.136 ----- 0.387 1.561 -0.803 RESID 84 (A): ----- 0.319 1.649 -0.025 -1.049 ----- RESID 85 (R): -2.625 -0.080 -0.196 -2.289 0.431 1.038 RESID 86 (Y): -1.904 -0.212 -0.250 -0.788 0.362 -1.415 RESID 87 (A): 1.038 0.931 1.901 0.304 0.429 -0.754 RESID 88 (E): -0.883 -0.013 0.357 0.527 0.803 0.077 RESID 89 (L): -2.386 0.065 -0.465 -0.999 0.490 -0.505 RESID 90 (G): 2.064 ----- 1.051 1.416 ----- 0.136 RESID 91 (L): -6.870 -0.292 ----- -1.581 -1.736 -0.372 RESID 92 (D): 1.500 -0.074 -0.528 -0.413 -0.095 0.603 RESID 93 (D): 0.612 -0.003 -0.135 -1.862 0.605 -0.563 RESID 94 (P): ----- -0.014 1.625 0.265 0.111 ----- RESID 95 (A): 1.207 -0.155 1.913 0.445 0.891 0.534 RESID 96 (L): -2.407 -0.680 1.418 1.549 -2.266 -0.709 RESID 97 (S): 5.296 -0.450 0.155 -0.063 -0.997 0.544 RESID 98 (D): -1.460 -0.098 -0.324 0.737 -0.679 0.274 RESID 99 (E): -3.830 -0.260 -1.949 0.135 -0.355 -0.323 RESID 100 (V): -0.149 -0.046 1.126 0.332 0.637 -0.234 RESID 101 (L): -0.640 -0.046 ----- -0.105 0.753 -0.294 RESID 102 (I): -1.133 -0.123 0.070 -0.011 0.903 -0.364 RESID 103 (D): -1.999 0.066 1.085 0.485 -0.568 0.029 RESID 104 (A): -0.292 0.007 0.549 0.391 -0.994 0.261 RESID 105 (M): -3.175 -0.123 -1.304 0.280 2.337 -0.218 RESID 106 (I): 2.298 0.127 0.804 -1.131 -0.081 -0.760 RESID 107 (S): -1.331 -0.074 -0.033 1.254 -0.133 0.733 RESID 108 (N): -4.299 0.301 ----- -0.804 1.600 0.011 RESID 109 (P): ----- 0.442 ----- 1.037 0.303 ----- RESID 110 (V): 1.244 0.198 -1.014 0.694 0.056 0.278 RESID 111 (L): 2.789 ----- ----- 0.259 2.074 1.163 RESID 112 (M): 1.563 -0.165 ----- -0.287 4.105 0.270 RESID 113 (N): 4.029 -0.155 -5.901 -1.347 -2.158 0.687 RESID 114 (R): -6.920 ----- ----- -5.737 1.242 -0.264 RESID 115 (P): ----- -0.047 -0.621 -0.044 1.935 ----- RESID 116 (V): -2.981 0.679 0.152 1.508 -1.893 -1.067 RESID 117 (V): -0.616 0.244 ----- 0.912 0.182 -0.598 RESID 118 (V): -4.175 ----- 1.047 0.249 2.253 -0.128 RESID 119 (T): 0.108 0.394 ----- 0.796 -0.879 0.536 RESID 120 (P): ----- -0.079 0.745 0.609 0.757 ----- RESID 121 (K): -4.408 -0.217 0.716 1.775 -0.178 0.365 RESID 122 (G): 1.332 ----- -1.906 0.178 ----- 0.427 RESID 123 (V): -3.538 0.387 1.290 -0.117 0.166 -0.338 RESID 124 (R): -3.447 0.114 0.577 0.409 1.702 -0.351 RESID 125 (L): 3.708 0.327 -1.394 -1.480 -1.844 0.266 RESID 126 (C): 5.729 0.257 -2.394 0.543 -0.327 -0.249 RESID 127 (R): -0.871 -0.559 ----- -0.075 1.017 -0.319 RESID 128 (P): ----- ----- 0.099 0.715 2.706 ----- RESID 129 (A): 3.300 -0.170 -2.413 -0.037 1.428 0.769 RESID 130 (E): -6.192 -0.160 -0.435 0.688 -1.192 0.739 RESID 131 (T): 1.102 0.037 -0.767 0.006 1.676 0.336 RESID 132 (V): -2.774 0.184 -1.029 -1.718 1.332 0.447 RESID 133 (Q): -0.550 -0.187 0.466 -0.074 -0.627 -0.174 RESID 134 (E): -3.984 -0.057 -1.254 -0.390 0.005 -0.183 RESID 135 (L): -3.994 0.031 -0.648 -2.642 0.705 -0.066 DATA CS_STAT_INFO N RMS: 3.091 ppm Count: 110 Average Difference: 0.493 +/- 3.066 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 118 Average Difference: -0.021 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 1.307 ppm Count: 104 Average Difference: -0.127 +/- 1.307 ppm DATA CS_STAT_INFO CA RMS: 1.236 ppm Count: 122 Average Difference: -0.130 +/- 1.234 ppm DATA CS_STAT_INFO CB RMS: 1.462 ppm Count: 117 Average Difference: -0.250 +/- 1.447 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 110 Average Difference: -0.025 +/- 0.531 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 9 (M): C 176.700 176.700 177.486 -0.786 RESID 9 (M): CA 55.600 55.600 56.200 -0.600 RESID 9 (M): CB 32.700 32.700 33.437 -0.737 RESID 10 (G): N 109.800 109.800 109.796 0.004 RESID 10 (G): C 174.400 174.400 173.783 0.617 RESID 10 (G): CA 45.300 45.300 44.823 0.477 RESID 10 (G): H 8.480 8.480 8.598 -0.118 RESID 11 (T): N 113.500 113.500 114.836 -1.336 RESID 11 (T): HA 4.330 4.330 4.446 -0.116 RESID 11 (T): CA 62.100 62.100 61.746 0.354 RESID 11 (T): CB 69.900 69.900 69.514 0.386 RESID 11 (T): H 8.080 8.080 7.851 0.229 RESID 12 (L): N 123.900 123.900 129.708 -5.808 RESID 12 (L): HA 4.310 4.310 4.569 -0.260 RESID 12 (L): C 177.700 177.700 175.861 1.839 RESID 12 (L): CA 55.800 55.800 54.129 1.671 RESID 12 (L): CB 42.200 42.200 41.925 0.275 RESID 12 (L): H 8.390 8.390 8.878 -0.488 RESID 13 (E): N 121.300 121.300 123.496 -2.196 RESID 13 (E): HA 4.200 4.200 4.405 -0.205 RESID 13 (E): C 176.500 176.500 175.433 1.067 RESID 13 (E): CA 57.100 57.100 56.103 0.997 RESID 13 (E): CB 29.900 29.900 28.476 1.424 RESID 13 (E): H 8.430 8.430 8.242 0.188 RESID 14 (A): N 124.100 124.100 126.383 -2.283 RESID 14 (A): HA 4.270 4.270 4.634 -0.364 RESID 14 (A): C 177.900 177.900 176.267 1.633 RESID 14 (A): CA 52.800 52.800 51.829 0.971 RESID 14 (A): CB 19.200 19.200 20.565 -1.365 RESID 14 (A): H 8.270 8.270 7.975 0.295 RESID 15 (Q): N 118.900 118.900 123.701 -4.801 RESID 15 (Q): HA 4.240 4.240 4.524 -0.284 RESID 15 (Q): C 176.500 176.500 175.460 1.040 RESID 15 (Q): CA 55.800 55.800 55.268 0.532 RESID 15 (Q): CB 29.400 29.400 29.667 -0.267 RESID 15 (Q): H 8.360 8.360 8.534 -0.174 RESID 16 (T): N 114.900 114.900 121.568 -6.668 RESID 16 (T): HA 4.360 4.360 4.255 0.105 RESID 16 (T): C 174.600 174.600 174.312 0.288 RESID 16 (T): CA 61.900 61.900 63.123 -1.223 RESID 16 (T): CB 69.800 69.800 69.360 0.440 RESID 16 (T): H 8.190 8.190 8.476 -0.286 RESID 17 (Q): N 122.100 122.100 125.996 -3.896 RESID 17 (Q): C 176.100 176.100 175.319 0.781 RESID 17 (Q): CA 55.700 55.700 56.118 -0.418 RESID 17 (Q): CB 29.700 29.700 30.214 -0.514 RESID 17 (Q): H 8.440 8.440 8.643 -0.203 RESID 18 (G): N 110.100 110.100 113.416 -3.316 RESID 18 (G): CA 44.700 44.700 44.349 0.351 RESID 18 (G): H 8.370 8.370 8.499 -0.129 RESID 19 (P): HA 4.440 4.440 4.478 -0.038 RESID 19 (P): C 177.700 177.700 176.800 0.900 RESID 19 (P): CA 63.700 63.700 62.785 0.915 RESID 19 (P): CB 32.400 32.400 32.410 -0.010 RESID 20 (G): N 109.200 109.200 108.955 0.245 RESID 20 (G): C 174.400 174.400 174.786 -0.386 RESID 20 (G): CA 45.400 45.400 44.781 0.620 RESID 20 (G): H 8.620 8.620 8.331 0.289 RESID 21 (S): N 115.000 115.000 118.170 -3.170 RESID 21 (S): HA 4.420 4.420 4.448 -0.028 RESID 21 (S): C 174.600 174.600 174.500 0.100 RESID 21 (S): CA 58.600 58.600 58.140 0.460 RESID 21 (S): CB 64.100 64.100 63.710 0.390 RESID 21 (S): H 8.180 8.180 8.412 -0.232 RESID 22 (M): N 121.500 121.500 122.930 -1.430 RESID 22 (M): HA 4.440 4.440 4.347 0.093 RESID 22 (M): C 175.100 175.100 175.668 -0.568 RESID 22 (M): CA 55.600 55.600 55.149 0.451 RESID 22 (M): CB 33.600 33.600 31.071 2.529 RESID 22 (M): H 8.340 8.340 7.743 0.597 RESID 23 (D): N 123.000 123.000 127.663 -4.663 RESID 23 (D): HA 4.610 4.610 4.824 -0.214 RESID 23 (D): CA 54.800 54.800 53.332 1.468 RESID 23 (D): CB 41.700 41.700 40.243 1.457 RESID 23 (D): H 8.170 8.170 8.686 -0.516 RESID 24 (V): N 123.200 123.200 122.940 0.260 RESID 24 (V): HA 5.040 5.040 4.550 0.490 RESID 24 (V): C 174.900 174.900 175.127 -0.227 RESID 24 (V): CA 60.900 60.900 61.198 -0.298 RESID 24 (V): CB 35.100 35.100 33.311 1.789 RESID 24 (V): H 8.210 8.210 7.569 0.641 RESID 25 (T): N 124.200 124.200 124.642 -0.442 RESID 25 (T): HA 5.310 5.310 5.057 0.253 RESID 25 (T): C 172.300 172.300 173.070 -0.770 RESID 25 (T): CA 61.800 61.800 61.166 0.633 RESID 25 (T): CB 71.600 71.600 70.829 0.771 RESID 25 (T): H 9.170 9.170 8.769 0.401 RESID 26 (I): N 122.500 122.500 122.857 -0.357 RESID 26 (I): HA 5.270 5.270 4.617 0.653 RESID 26 (I): C 172.200 172.200 174.338 -2.138 RESID 26 (I): CA 57.700 57.700 57.766 -0.066 RESID 26 (I): CB 42.300 42.300 40.207 2.093 RESID 26 (I): H 8.910 8.910 9.040 -0.130 RESID 27 (Y): N 129.400 129.400 122.567 6.833 RESID 27 (Y): HA 5.180 5.180 5.591 -0.411 RESID 27 (Y): CA 58.500 58.500 55.470 3.030 RESID 27 (Y): CB 37.100 37.100 39.407 -2.308 RESID 27 (Y): H 9.090 9.090 8.976 0.114 RESID 29 (N): CB 42.700 42.700 38.662 4.038 RESID 30 (P): HA 4.850 4.850 4.317 0.533 RESID 30 (P): C 177.000 177.000 175.497 1.503 RESID 30 (P): CA 64.200 64.200 63.005 1.195 RESID 30 (P): CB 32.700 32.700 30.094 2.606 RESID 31 (V): N 112.100 112.100 122.619 -10.519 RESID 31 (V): HA 4.160 4.160 4.409 -0.249 RESID 31 (V): C 175.000 175.000 174.894 0.106 RESID 31 (V): CA 62.000 62.000 59.782 2.218 RESID 31 (V): CB 31.500 31.500 33.999 -2.499 RESID 31 (V): H 7.290 7.290 8.302 -1.012 RESID 32 (C): N 126.100 126.100 124.664 1.436 RESID 32 (C): HA 4.360 4.360 4.267 0.093 RESID 32 (C): CA 59.300 59.300 59.402 -0.102 RESID 32 (C): CB 31.200 31.200 28.755 2.445 RESID 32 (C): H 7.780 7.780 8.909 -1.129 RESID 33 (G): C 177.400 177.400 175.839 1.561 RESID 33 (G): CA 47.700 47.700 46.686 1.014 RESID 34 (T): N 123.700 123.700 116.861 6.839 RESID 34 (T): HA 4.250 4.250 3.955 0.295 RESID 34 (T): C 175.600 175.600 176.358 -0.758 RESID 34 (T): CA 67.600 67.600 65.958 1.642 RESID 34 (T): CB 68.700 68.700 68.911 -0.211 RESID 34 (T): H 9.110 9.110 8.113 0.997 RESID 35 (S): N 123.600 123.600 117.266 6.334 RESID 35 (S): C 177.900 177.900 176.606 1.294 RESID 35 (S): CA 63.800 63.800 61.557 2.243 RESID 35 (S): CB 63.800 63.800 63.110 0.690 RESID 35 (S): H 9.530 9.530 8.273 1.257 RESID 36 (R): N 113.400 113.400 120.129 -6.729 RESID 36 (R): HA 4.000 4.000 4.132 -0.132 RESID 36 (R): C 179.200 179.200 178.652 0.548 RESID 36 (R): CA 61.300 61.300 58.377 2.923 RESID 36 (R): CB 31.300 31.300 29.998 1.302 RESID 36 (R): H 8.740 8.740 8.295 0.445 RESID 37 (K): N 121.900 121.900 120.929 0.971 RESID 37 (K): HA 4.140 4.140 4.146 -0.006 RESID 37 (K): C 179.400 179.400 178.840 0.560 RESID 37 (K): CA 59.700 59.700 59.655 0.045 RESID 37 (K): CB 32.600 32.600 32.448 0.152 RESID 37 (K): H 7.980 7.980 7.766 0.214 RESID 38 (V): N 120.900 120.900 118.627 2.273 RESID 38 (V): HA 3.620 3.620 3.620 0.000 RESID 38 (V): C 177.300 177.300 177.802 -0.502 RESID 38 (V): CA 67.300 67.300 66.347 0.952 RESID 38 (V): CB 31.900 31.900 31.539 0.361 RESID 38 (V): H 8.670 8.670 8.062 0.608 RESID 39 (L): N 120.200 120.200 120.295 -0.095 RESID 39 (L): C 178.300 178.300 179.572 -1.272 RESID 39 (L): CA 58.600 58.600 57.700 0.899 RESID 39 (L): CB 41.600 41.600 40.441 1.159 RESID 39 (L): H 8.300 8.300 8.357 -0.057 RESID 40 (G): N 103.600 103.600 107.253 -3.653 RESID 40 (G): C 176.600 176.600 176.609 -0.009 RESID 40 (G): CA 47.400 47.400 46.956 0.444 RESID 40 (G): H 8.050 8.050 7.845 0.205 RESID 41 (M): N 122.300 122.300 121.770 0.530 RESID 41 (M): HA 4.030 4.030 4.155 -0.126 RESID 41 (M): C 179.200 179.200 178.765 0.435 RESID 41 (M): CA 59.900 59.900 57.892 2.008 RESID 41 (M): CB 33.600 33.600 31.897 1.703 RESID 41 (M): H 8.310 8.310 7.997 0.313 RESID 42 (I): N 120.600 120.600 119.391 1.209 RESID 42 (I): HA 3.540 3.540 3.543 -0.003 RESID 42 (I): C 177.600 177.600 178.001 -0.401 RESID 42 (I): CA 66.200 66.200 65.539 0.661 RESID 42 (I): CB 39.100 39.100 37.384 1.716 RESID 42 (I): H 8.260 8.260 8.239 0.021 RESID 43 (R): N 117.200 117.200 119.102 -1.902 RESID 43 (R): C 182.100 182.100 179.110 2.990 RESID 43 (R): CA 59.100 59.100 59.172 -0.072 RESID 43 (R): CB 29.400 29.400 30.096 -0.696 RESID 43 (R): H 7.810 7.810 8.019 -0.209 RESID 44 (E): N 122.200 122.200 117.344 4.856 RESID 44 (E): HA 4.050 4.050 4.182 -0.132 RESID 44 (E): C 177.600 177.600 177.787 -0.187 RESID 44 (E): CA 59.100 59.100 58.131 0.969 RESID 44 (E): CB 29.500 29.500 29.399 0.101 RESID 44 (E): H 8.670 8.670 7.902 0.768 RESID 45 (A): N 120.400 120.400 120.538 -0.138 RESID 45 (A): HA 4.420 4.420 4.172 0.248 RESID 45 (A): C 177.300 177.300 177.849 -0.549 RESID 45 (A): CA 52.500 52.500 53.115 -0.615 RESID 45 (A): CB 18.400 18.400 19.665 -1.265 RESID 45 (A): H 7.430 7.430 7.860 -0.430 RESID 46 (G): N 106.000 106.000 105.060 0.940 RESID 46 (G): C 173.800 173.800 173.675 0.125 RESID 46 (G): CA 45.300 45.300 44.874 0.426 RESID 46 (G): H 8.080 8.080 7.731 0.349 RESID 47 (I): N 121.500 121.500 118.117 3.383 RESID 47 (I): HA 4.100 4.100 4.286 -0.186 RESID 47 (I): C 174.100 174.100 173.929 0.171 RESID 47 (I): CA 59.700 59.700 60.237 -0.537 RESID 47 (I): CB 41.100 41.100 42.369 -1.269 RESID 47 (I): H 7.180 7.180 7.564 -0.384 RESID 48 (E): N 127.000 127.000 125.947 1.053 RESID 48 (E): HA 5.200 5.200 4.759 0.441 RESID 48 (E): CA 51.300 51.300 52.282 -0.982 RESID 48 (E): CB 29.400 29.400 31.078 -1.678 RESID 48 (E): H 8.440 8.440 8.791 -0.351 RESID 49 (P): HA 4.640 4.640 4.744 -0.104 RESID 49 (P): C 175.200 175.200 176.169 -0.969 RESID 49 (P): CA 61.900 61.900 62.736 -0.836 RESID 49 (P): CB 32.700 32.700 32.729 -0.029 RESID 50 (H): N 119.000 119.000 118.589 0.411 RESID 50 (H): HA 4.700 4.700 4.811 -0.111 RESID 50 (H): C 174.200 174.200 174.450 -0.250 RESID 50 (H): CA 55.400 55.400 55.459 -0.059 RESID 50 (H): CB 29.100 29.100 31.882 -2.782 RESID 50 (H): H 9.160 9.160 8.535 0.625 RESID 51 (V): N 128.400 128.400 125.776 2.624 RESID 51 (V): HA 4.240 4.240 4.491 -0.251 RESID 51 (V): C 175.600 175.600 174.796 0.804 RESID 51 (V): CA 62.200 62.200 62.084 0.116 RESID 51 (V): CB 32.200 32.200 32.934 -0.734 RESID 51 (V): H 8.760 8.760 8.692 0.068 RESID 52 (I): N 129.400 129.400 130.588 -1.188 RESID 52 (I): HA 4.220 4.220 4.479 -0.259 RESID 52 (I): C 176.500 176.500 174.776 1.724 RESID 52 (I): CA 60.300 60.300 60.659 -0.359 RESID 52 (I): CB 38.200 38.200 40.147 -1.947 RESID 52 (I): H 9.000 9.000 9.169 -0.169 RESID 53 (E): N 129.900 129.900 128.370 1.530 RESID 53 (E): HA 5.130 5.130 4.610 0.520 RESID 53 (E): C 174.200 174.200 175.500 -1.300 RESID 53 (E): CA 55.900 55.900 56.421 -0.521 RESID 53 (E): CB 28.300 28.300 29.570 -1.270 RESID 53 (E): H 9.180 9.180 8.854 0.326 RESID 54 (Y): N 124.200 124.200 126.704 -2.504 RESID 54 (Y): HA 5.200 5.200 4.704 0.496 RESID 54 (Y): C 174.200 174.200 173.549 0.651 RESID 54 (Y): CA 54.100 54.100 57.588 -3.488 RESID 54 (Y): CB 38.000 38.000 41.071 -3.071 RESID 54 (Y): H 8.460 8.460 8.375 0.085 RESID 55 (M): N 121.900 121.900 122.457 -0.557 RESID 55 (M): H 7.660 7.660 7.332 0.328 RESID 56 (K): C 176.700 176.700 176.400 0.300 RESID 56 (K): CA 56.900 56.900 56.848 0.052 RESID 56 (K): CB 29.200 29.200 33.291 -4.091 RESID 57 (T): N 114.700 114.700 115.347 -0.647 RESID 57 (T): HA 4.720 4.720 4.551 0.169 RESID 57 (T): CB 70.500 70.500 69.949 0.551 RESID 57 (T): H 7.940 7.940 8.177 -0.237 RESID 58 (P): HA 4.700 4.700 4.872 -0.172 RESID 58 (P): C 177.400 177.400 175.436 1.964 RESID 58 (P): CA 62.800 62.800 62.526 0.274 RESID 58 (P): CB 32.600 32.600 32.696 -0.096 RESID 59 (L): N 125.300 125.300 118.723 6.577 RESID 59 (L): HA 4.580 4.580 4.759 -0.179 RESID 59 (L): CB 42.300 42.300 42.132 0.168 RESID 59 (L): H 8.760 8.760 7.997 0.763 RESID 60 (P): HA 4.510 4.510 4.608 -0.098 RESID 60 (P): C 178.400 178.400 177.575 0.825 RESID 60 (P): CA 62.100 62.100 62.112 -0.012 RESID 60 (P): CB 32.300 32.300 32.576 -0.276 RESID 61 (R): N 125.800 125.800 120.512 5.288 RESID 61 (R): HA 3.700 3.700 3.861 -0.161 RESID 61 (R): C 177.800 177.800 177.481 0.319 RESID 61 (R): CA 60.800 60.800 59.862 0.938 RESID 61 (R): CB 30.400 30.400 29.293 1.107 RESID 61 (R): H 8.980 8.980 8.777 0.203 RESID 62 (D): N 113.300 113.300 119.791 -6.491 RESID 62 (D): HA 4.240 4.240 4.364 -0.124 RESID 62 (D): C 179.100 179.100 178.786 0.314 RESID 62 (D): CA 57.000 57.000 57.158 -0.158 RESID 62 (D): CB 39.700 39.700 40.130 -0.430 RESID 62 (D): H 8.820 8.820 8.779 0.041 RESID 63 (M): N 118.800 118.800 118.387 0.413 RESID 63 (M): HA 4.460 4.460 4.307 0.153 RESID 63 (M): C 177.700 177.700 178.758 -1.058 RESID 63 (M): CA 57.200 57.200 57.209 -0.009 RESID 63 (M): CB 32.500 32.500 32.072 0.428 RESID 63 (M): H 7.340 7.340 7.514 -0.174 RESID 64 (L): N 121.000 121.000 121.652 -0.652 RESID 64 (L): HA 3.960 3.960 4.125 -0.165 RESID 64 (L): C 178.000 178.000 178.902 -0.902 RESID 64 (L): CA 58.300 58.300 58.066 0.234 RESID 64 (L): CB 41.400 41.400 41.612 -0.212 RESID 64 (L): H 7.570 7.570 8.097 -0.527 RESID 65 (V): N 117.200 117.200 119.349 -2.149 RESID 65 (V): HA 3.430 3.430 3.610 -0.180 RESID 65 (V): C 178.500 178.500 177.418 1.082 RESID 65 (V): CA 67.600 67.600 66.509 1.091 RESID 65 (V): CB 32.000 32.000 31.779 0.221 RESID 65 (V): H 8.250 8.250 8.741 -0.491 RESID 66 (E): N 120.200 120.200 120.430 -0.230 RESID 66 (E): HA 4.340 4.340 4.045 0.295 RESID 66 (E): C 178.500 178.500 178.778 -0.278 RESID 66 (E): CA 58.700 58.700 59.212 -0.513 RESID 66 (E): CB 29.200 29.200 29.331 -0.131 RESID 66 (E): H 7.510 7.510 8.133 -0.623 RESID 67 (L): N 121.100 121.100 119.416 1.684 RESID 67 (L): HA 3.990 3.990 4.161 -0.171 RESID 67 (L): C 179.400 179.400 178.887 0.513 RESID 67 (L): CA 58.400 58.400 57.332 1.068 RESID 67 (L): CB 41.800 41.800 41.429 0.371 RESID 67 (L): H 8.480 8.480 8.114 0.366 RESID 68 (L): N 118.500 118.500 117.783 0.717 RESID 68 (L): HA 3.780 3.780 4.237 -0.457 RESID 68 (L): C 179.100 179.100 178.507 0.593 RESID 68 (L): CA 58.700 58.700 57.613 1.087 RESID 68 (L): CB 41.400 41.400 41.369 0.031 RESID 68 (L): H 8.250 8.250 8.230 0.020 RESID 69 (R): N 119.200 119.200 118.125 1.075 RESID 69 (R): HA 4.050 4.050 4.335 -0.285 RESID 69 (R): C 180.400 180.400 178.371 2.029 RESID 69 (R): CA 59.500 59.500 58.322 1.178 RESID 69 (R): CB 30.100 30.100 29.818 0.282 RESID 69 (R): H 7.950 7.950 8.233 -0.283 RESID 70 (Q): N 118.500 118.500 117.499 1.001 RESID 70 (Q): HA 4.030 4.030 4.136 -0.106 RESID 70 (Q): C 179.900 179.900 178.042 1.858 RESID 70 (Q): CA 58.900 58.900 57.639 1.260 RESID 70 (Q): CB 29.400 29.400 28.723 0.677 RESID 70 (Q): H 8.450 8.450 7.856 0.594 RESID 71 (M): N 117.500 117.500 117.971 -0.471 RESID 71 (M): HA 4.140 4.140 4.128 0.012 RESID 71 (M): C 175.200 175.200 176.948 -1.748 RESID 71 (M): CA 58.200 58.200 58.104 0.096 RESID 71 (M): CB 36.200 36.200 33.143 3.057 RESID 71 (M): H 8.380 8.380 7.844 0.536 RESID 72 (A): N 120.400 120.400 117.577 2.823 RESID 72 (A): HA 4.030 4.030 4.455 -0.425 RESID 72 (A): C 176.600 176.600 176.907 -0.307 RESID 72 (A): CA 52.800 52.800 52.254 0.546 RESID 72 (A): CB 16.500 16.500 21.275 -4.775 RESID 72 (A): H 8.100 8.100 7.614 0.486 RESID 73 (I): N 108.600 108.600 115.274 -6.674 RESID 73 (I): C 174.700 174.700 174.576 0.124 RESID 73 (I): CA 58.900 58.900 58.702 0.198 RESID 73 (I): CB 41.600 41.600 39.144 2.456 RESID 73 (I): H 7.240 7.240 7.882 -0.642 RESID 74 (S): N 116.500 116.500 117.376 -0.876 RESID 74 (S): HA 4.780 4.780 4.508 0.272 RESID 74 (S): CA 55.900 55.900 59.101 -3.201 RESID 74 (S): CB 63.500 63.500 63.138 0.362 RESID 74 (S): H 8.290 8.290 8.565 -0.275 RESID 75 (P): HA 4.760 4.760 4.357 0.403 RESID 75 (P): C 178.200 178.200 177.794 0.406 RESID 75 (P): CA 65.600 65.600 64.329 1.270 RESID 75 (P): CB 32.100 32.100 31.840 0.259 RESID 76 (R): N 114.400 114.400 118.306 -3.906 RESID 76 (R): C 178.100 178.100 175.959 2.141 RESID 76 (R): CA 60.000 60.000 58.475 1.525 RESID 76 (R): CB 29.400 29.400 29.455 -0.055 RESID 76 (R): H 8.340 8.340 8.425 -0.085 RESID 77 (A): N 119.400 119.400 120.488 -1.088 RESID 77 (A): HA 4.230 4.230 4.573 -0.343 RESID 77 (A): C 178.100 178.100 176.599 1.501 RESID 77 (A): CA 53.800 53.800 50.942 2.858 RESID 77 (A): CB 18.600 18.600 18.814 -0.214 RESID 77 (A): H 7.720 7.720 7.532 0.188 RESID 78 (L): N 119.400 119.400 119.422 -0.022 RESID 78 (L): HA 4.380 4.380 4.464 -0.084 RESID 78 (L): C 174.800 174.800 176.020 -1.220 RESID 78 (L): CA 52.900 52.900 55.444 -2.544 RESID 78 (L): CB 44.100 44.100 43.929 0.171 RESID 78 (L): H 7.610 7.610 7.442 0.168 RESID 79 (L): N 118.700 118.700 121.761 -3.061 RESID 79 (L): HA 4.650 4.650 3.960 0.690 RESID 79 (L): C 178.900 178.900 176.810 2.090 RESID 79 (L): CA 55.100 55.100 54.829 0.271 RESID 79 (L): CB 44.600 44.600 39.431 5.169 RESID 79 (L): H 7.220 7.220 7.602 -0.382 RESID 80 (R): N 124.000 124.000 124.787 -0.787 RESID 80 (R): HA 4.220 4.220 4.063 0.157 RESID 80 (R): C 174.800 174.800 177.534 -2.734 RESID 80 (R): CA 56.200 56.200 56.644 -0.444 RESID 80 (R): CB 30.700 30.700 31.352 -0.652 RESID 80 (R): H 8.780 8.780 7.989 0.791 RESID 81 (A): N 124.400 124.400 126.813 -2.413 RESID 81 (A): HA 2.490 2.490 4.158 -1.668 RESID 81 (A): C 177.600 177.600 178.591 -0.991 RESID 81 (A): CA 52.700 52.700 55.178 -2.478 RESID 81 (A): CB 18.600 18.600 18.883 -0.283 RESID 81 (A): H 7.420 7.420 8.498 -1.078 RESID 82 (K): N 114.500 114.500 117.659 -3.159 RESID 82 (K): HA 4.250 4.250 4.029 0.221 RESID 82 (K): C 177.700 177.700 178.385 -0.685 RESID 82 (K): CA 55.800 55.800 58.218 -2.418 RESID 82 (K): CB 31.400 31.400 32.315 -0.915 RESID 82 (K): H 8.190 8.190 8.305 -0.115 RESID 83 (E): N 118.700 118.700 120.432 -1.732 RESID 83 (E): HA 4.200 4.200 4.362 -0.162 RESID 83 (E): CA 55.800 55.800 54.046 1.754 RESID 83 (E): CB 29.300 29.300 27.936 1.364 RESID 83 (E): H 7.120 7.120 7.620 -0.500 RESID 84 (A): HA 4.210 4.210 3.912 0.298 RESID 84 (A): C 180.900 180.900 179.315 1.585 RESID 84 (A): CA 55.700 55.700 55.705 -0.005 RESID 84 (A): CB 17.800 17.800 18.807 -1.007 RESID 85 (R): N 115.800 115.800 118.681 -2.881 RESID 85 (R): HA 4.060 4.060 3.953 0.107 RESID 85 (R): C 178.200 178.200 178.136 0.064 RESID 85 (R): CA 56.900 56.900 58.981 -2.081 RESID 85 (R): CB 29.900 29.900 29.507 0.393 RESID 85 (R): H 9.280 9.280 8.182 1.098 RESID 86 (Y): N 118.300 118.300 120.129 -1.829 RESID 86 (Y): HA 3.840 3.840 4.055 -0.215 RESID 86 (Y): C 176.500 176.500 176.791 -0.291 RESID 86 (Y): CA 61.200 61.200 61.624 -0.424 RESID 86 (Y): CB 38.200 38.200 37.876 0.324 RESID 86 (Y): H 7.270 7.270 8.661 -1.391 RESID 87 (A): N 120.500 120.500 119.782 0.718 RESID 87 (A): HA 4.340 4.340 3.567 0.773 RESID 87 (A): C 181.900 181.900 180.286 1.614 RESID 87 (A): CA 54.400 54.400 53.966 0.434 RESID 87 (A): CB 18.400 18.400 17.914 0.486 RESID 87 (A): H 7.110 7.110 7.624 -0.514 RESID 88 (E): N 119.500 119.500 120.076 -0.576 RESID 88 (E): HA 3.980 3.980 4.008 -0.028 RESID 88 (E): C 178.800 178.800 178.479 0.321 RESID 88 (E): CA 59.300 59.300 58.819 0.481 RESID 88 (E): CB 30.500 30.500 29.536 0.964 RESID 88 (E): H 8.240 8.240 8.086 0.154 RESID 89 (L): N 115.100 115.100 117.206 -2.106 RESID 89 (L): HA 4.280 4.280 4.208 0.072 RESID 89 (L): C 176.900 176.900 177.431 -0.531 RESID 89 (L): CA 54.500 54.500 55.547 -1.046 RESID 89 (L): CB 42.800 42.800 42.309 0.491 RESID 89 (L): H 7.430 7.430 7.897 -0.467 RESID 90 (G): N 108.200 108.200 105.944 2.256 RESID 90 (G): C 176.900 176.900 175.827 1.073 RESID 90 (G): CA 47.000 47.000 45.576 1.424 RESID 90 (G): H 7.690 7.690 7.657 0.033 RESID 91 (L): N 113.000 113.000 119.745 -6.745 RESID 91 (L): HA 3.770 3.770 4.028 -0.258 RESID 91 (L): CA 55.700 55.700 57.367 -1.667 RESID 91 (L): CB 39.300 39.300 41.186 -1.886 RESID 91 (L): H 7.000 7.000 7.374 -0.374 RESID 92 (D): N 117.000 117.000 113.716 3.284 RESID 92 (D): HA 4.440 4.440 4.458 -0.018 RESID 92 (D): C 175.400 175.400 176.434 -1.034 RESID 92 (D): CA 54.800 54.800 54.750 0.050 RESID 92 (D): CB 40.700 40.700 40.157 0.543 RESID 92 (D): H 8.510 8.510 7.755 0.755 RESID 93 (D): N 120.600 120.600 121.561 -0.961 RESID 93 (D): HA 4.580 4.580 4.603 -0.023 RESID 93 (D): C 176.000 176.000 176.887 -0.887 RESID 93 (D): CA 52.100 52.100 53.688 -1.588 RESID 93 (D): CB 41.500 41.500 40.893 0.607 RESID 93 (D): H 7.000 7.000 7.692 -0.692 RESID 94 (P): HA 4.300 4.300 4.306 -0.006 RESID 94 (P): C 178.100 178.100 176.850 1.250 RESID 94 (P): CA 63.800 63.800 63.838 -0.038 RESID 94 (P): CB 32.200 32.200 31.925 0.275 RESID 95 (A): N 121.900 121.900 120.541 1.359 RESID 95 (A): HA 4.270 4.270 4.268 0.002 RESID 95 (A): C 178.400 178.400 177.549 0.851 RESID 95 (A): CA 52.500 52.500 52.184 0.316 RESID 95 (A): CB 19.200 19.200 18.969 0.231 RESID 95 (A): H 8.610 8.610 8.094 0.516 RESID 96 (L): N 117.600 117.600 119.196 -1.596 RESID 96 (L): HA 4.170 4.170 4.199 -0.029 RESID 96 (L): C 177.600 177.600 176.087 1.513 RESID 96 (L): CA 55.500 55.500 55.319 0.180 RESID 96 (L): CB 42.400 42.400 42.611 -0.211 RESID 96 (L): H 7.010 7.010 7.266 -0.256 RESID 97 (S): N 119.200 119.200 112.066 7.134 RESID 97 (S): HA 4.360 4.360 4.662 -0.302 RESID 97 (S): C 174.400 174.400 173.879 0.521 RESID 97 (S): CA 57.300 57.300 57.383 -0.083 RESID 97 (S): CB 64.900 64.900 65.951 -1.051 RESID 97 (S): H 8.620 8.620 8.103 0.517 RESID 98 (D): N 122.000 122.000 123.204 -1.204 RESID 98 (D): HA 4.270 4.270 4.387 -0.117 RESID 98 (D): C 178.100 178.100 178.426 -0.326 RESID 98 (D): CA 57.800 57.800 57.053 0.747 RESID 98 (D): CB 40.100 40.100 40.863 -0.763 RESID 98 (D): H 9.050 9.050 8.789 0.261 RESID 99 (E): N 116.100 116.100 120.110 -4.010 RESID 99 (E): HA 3.790 3.790 3.942 -0.152 RESID 99 (E): C 176.800 176.800 178.407 -1.607 RESID 99 (E): CA 59.900 59.900 59.892 0.008 RESID 99 (E): CB 29.200 29.200 29.382 -0.182 RESID 99 (E): H 8.250 8.250 8.628 -0.378 RESID 100 (V): N 118.000 118.000 117.546 0.454 RESID 100 (V): HA 3.810 3.810 3.869 -0.059 RESID 100 (V): C 179.200 179.200 178.069 1.131 RESID 100 (V): CA 65.600 65.600 65.689 -0.089 RESID 100 (V): CB 31.400 31.400 30.839 0.561 RESID 100 (V): H 7.290 7.290 7.537 -0.247 RESID 101 (L): N 120.100 120.100 121.012 -0.912 RESID 101 (L): HA 3.950 3.950 4.007 -0.057 RESID 101 (L): CA 58.100 58.100 58.108 -0.008 RESID 101 (L): CB 41.500 41.500 40.712 0.788 RESID 101 (L): H 7.610 7.610 7.887 -0.277 RESID 102 (I): N 118.900 118.900 120.101 -1.201 RESID 102 (I): HA 3.420 3.420 3.545 -0.125 RESID 102 (I): C 177.700 177.700 177.646 0.054 RESID 102 (I): CA 66.400 66.400 66.451 -0.051 RESID 102 (I): CB 38.500 38.500 37.680 0.820 RESID 102 (I): H 8.260 8.260 8.579 -0.319 RESID 103 (D): N 118.000 118.000 119.711 -1.711 RESID 103 (D): HA 4.320 4.320 4.215 0.105 RESID 103 (D): C 179.400 179.400 178.165 1.235 RESID 103 (D): CA 57.800 57.800 57.725 0.075 RESID 103 (D): CB 40.100 40.100 40.858 -0.758 RESID 103 (D): H 8.080 8.080 8.054 0.026 RESID 104 (A): N 121.500 121.500 121.313 0.187 RESID 104 (A): HA 4.070 4.070 4.043 0.027 RESID 104 (A): C 179.900 179.900 179.265 0.635 RESID 104 (A): CA 55.400 55.400 55.059 0.341 RESID 104 (A): CB 17.700 17.700 18.762 -1.062 RESID 104 (A): H 8.210 8.210 7.837 0.373 RESID 105 (M): N 115.800 115.800 119.210 -3.410 RESID 105 (M): HA 3.940 3.940 4.136 -0.196 RESID 105 (M): C 176.700 176.700 178.423 -1.723 RESID 105 (M): CA 59.500 59.500 59.022 0.478 RESID 105 (M): CB 35.400 35.400 33.043 2.357 RESID 105 (M): H 7.520 7.520 7.731 -0.211 RESID 106 (I): N 118.100 118.100 116.456 1.644 RESID 106 (I): HA 4.020 4.020 3.890 0.130 RESID 106 (I): C 178.200 178.200 177.387 0.813 RESID 106 (I): CA 62.000 62.000 63.007 -1.007 RESID 106 (I): CB 36.700 36.700 36.909 -0.209 RESID 106 (I): H 7.730 7.730 8.432 -0.702 RESID 107 (S): N 112.400 112.400 113.544 -1.144 RESID 107 (S): HA 4.340 4.340 4.445 -0.105 RESID 107 (S): C 174.800 174.800 174.644 0.156 RESID 107 (S): CA 60.400 60.400 59.115 1.285 RESID 107 (S): CB 64.000 64.000 64.141 -0.141 RESID 107 (S): H 8.160 8.160 7.369 0.791 RESID 108 (N): N 116.400 116.400 120.561 -4.161 RESID 108 (N): HA 5.290 5.290 4.880 0.410 RESID 108 (N): CA 51.100 51.100 52.101 -1.001 RESID 108 (N): CB 40.200 40.200 38.582 1.618 RESID 108 (N): H 7.700 7.700 7.756 -0.056 RESID 109 (P): HA 4.770 4.770 4.364 0.406 RESID 109 (P): CA 65.800 65.800 64.870 0.930 RESID 109 (P): CB 32.200 32.200 31.626 0.574 RESID 110 (V): N 119.100 119.100 113.744 5.356 RESID 110 (V): HA 4.050 4.050 3.869 0.181 RESID 110 (V): C 175.200 175.200 176.425 -1.225 RESID 110 (V): CA 64.600 64.600 64.150 0.450 RESID 110 (V): CB 31.200 31.200 30.715 0.485 RESID 110 (V): H 8.280 8.280 7.874 0.406 RESID 111 (L): N 115.200 115.200 114.481 0.719 RESID 111 (L): CA 55.400 55.400 55.434 -0.034 RESID 111 (L): CB 44.200 44.200 41.828 2.372 RESID 111 (L): H 8.420 8.420 7.338 1.082 RESID 112 (M): N 118.900 118.900 116.992 1.908 RESID 112 (M): HA 4.060 4.060 4.169 -0.109 RESID 112 (M): CA 56.500 56.500 56.453 0.047 RESID 112 (M): CB 35.600 35.600 31.813 3.787 RESID 112 (M): H 7.940 7.940 7.578 0.362 RESID 113 (N): N 125.800 125.800 121.903 3.897 RESID 113 (N): HA 4.640 4.640 4.673 -0.033 RESID 113 (N): C 170.700 170.700 176.371 -5.671 RESID 113 (N): CA 52.200 52.200 53.462 -1.262 RESID 113 (N): CB 36.900 36.900 38.810 -1.910 RESID 113 (N): H 9.140 9.140 8.222 0.918 RESID 114 (R): N 113.200 113.200 120.604 -7.404 RESID 114 (R): CA 53.800 53.800 58.857 -5.057 RESID 114 (R): CB 30.800 30.800 29.022 1.778 RESID 114 (R): H 7.970 7.970 8.363 -0.393 RESID 115 (P): HA 4.820 4.820 4.424 0.396 RESID 115 (P): C 175.400 175.400 175.818 -0.418 RESID 115 (P): CA 62.600 62.600 62.183 0.417 RESID 115 (P): CB 33.400 33.400 30.731 2.669 RESID 116 (V): N 124.500 124.500 126.882 -2.382 RESID 116 (V): HA 5.080 5.080 4.385 0.695 RESID 116 (V): C 174.500 174.500 174.143 0.357 RESID 116 (V): CA 62.500 62.500 61.547 0.953 RESID 116 (V): CB 33.000 33.000 35.295 -2.295 RESID 116 (V): H 7.840 7.840 8.829 -0.989 RESID 117 (V): N 128.000 128.000 127.396 0.604 RESID 117 (V): HA 4.780 4.780 4.423 0.357 RESID 117 (V): CA 61.000 61.000 59.874 1.125 RESID 117 (V): CB 34.800 34.800 33.680 1.120 RESID 117 (V): H 8.670 8.670 9.081 -0.411 RESID 118 (V): N 125.700 125.700 128.665 -2.965 RESID 118 (V): C 175.700 175.700 174.381 1.319 RESID 118 (V): CA 61.200 61.200 60.911 0.289 RESID 118 (V): CB 35.000 35.000 33.203 1.797 RESID 118 (V): H 9.110 9.110 9.010 0.100 RESID 119 (T): N 118.500 118.500 117.619 0.881 RESID 119 (T): HA 5.490 5.490 5.033 0.457 RESID 119 (T): CA 58.800 58.800 58.593 0.207 RESID 119 (T): CB 69.800 69.800 71.383 -1.583 RESID 119 (T): H 9.370 9.370 8.717 0.653 RESID 120 (P): HA 4.480 4.480 4.463 0.017 RESID 120 (P): C 177.800 177.800 177.136 0.664 RESID 120 (P): CA 65.100 65.100 64.760 0.340 RESID 120 (P): CB 32.300 32.300 31.808 0.492 RESID 121 (K): N 113.600 113.600 117.965 -4.365 RESID 121 (K): HA 4.260 4.260 4.473 -0.213 RESID 121 (K): C 176.400 176.400 175.742 0.658 RESID 121 (K): CA 57.200 57.200 55.421 1.779 RESID 121 (K): CB 33.800 33.800 33.983 -0.183 RESID 121 (K): H 8.360 8.360 8.070 0.290 RESID 122 (G): N 108.400 108.400 106.858 1.542 RESID 122 (G): C 169.500 169.500 171.396 -1.896 RESID 122 (G): CA 45.100 45.100 44.854 0.246 RESID 122 (G): H 7.900 7.900 7.428 0.472 RESID 123 (V): N 117.100 117.100 119.987 -2.887 RESID 123 (V): HA 5.460 5.460 4.980 0.480 RESID 123 (V): C 176.100 176.100 174.775 1.325 RESID 123 (V): CA 60.000 60.000 60.422 -0.422 RESID 123 (V): CB 34.800 34.800 34.940 -0.140 RESID 123 (V): H 8.080 8.080 8.425 -0.345 RESID 124 (R): N 122.300 122.300 125.976 -3.676 RESID 124 (R): HA 4.660 4.660 4.571 0.089 RESID 124 (R): C 174.800 174.800 174.189 0.611 RESID 124 (R): CA 54.400 54.400 53.766 0.634 RESID 124 (R): CB 35.900 35.900 34.136 1.764 RESID 124 (R): H 8.510 8.510 8.785 -0.275 RESID 125 (L): N 125.500 125.500 121.812 3.688 RESID 125 (L): HA 4.600 4.600 4.296 0.304 RESID 125 (L): C 176.500 176.500 178.227 -1.727 RESID 125 (L): CA 54.700 54.700 56.069 -1.369 RESID 125 (L): CB 40.900 40.900 42.886 -1.986 RESID 125 (L): H 8.860 8.860 8.639 0.221 RESID 126 (C): N 129.700 129.700 125.309 4.391 RESID 126 (C): HA 4.490 4.490 4.214 0.276 RESID 126 (C): C 172.000 172.000 174.166 -2.166 RESID 126 (C): CA 59.900 59.900 59.739 0.161 RESID 126 (C): CB 27.300 27.300 28.040 -0.740 RESID 126 (C): H 8.540 8.540 8.596 -0.056 RESID 127 (R): N 117.500 117.500 118.329 -0.829 RESID 127 (R): HA 4.190 4.190 4.709 -0.519 RESID 127 (R): CA 53.200 53.200 52.622 0.578 RESID 127 (R): CB 33.400 33.400 31.480 1.920 RESID 127 (R): H 6.930 6.930 7.140 -0.210 RESID 128 (P): C 177.100 177.100 177.145 -0.045 RESID 128 (P): CA 63.200 63.200 62.562 0.638 RESID 128 (P): CB 35.300 35.300 32.543 2.757 RESID 129 (A): N 124.000 124.000 120.753 3.247 RESID 129 (A): HA 3.850 3.850 4.021 -0.171 RESID 129 (A): C 177.700 177.700 179.979 -2.279 RESID 129 (A): CA 55.200 55.200 55.129 0.071 RESID 129 (A): CB 19.900 19.900 18.387 1.513 RESID 129 (A): H 9.320 9.320 8.565 0.755 RESID 130 (E): N 111.600 111.600 117.650 -6.050 RESID 130 (E): HA 3.840 3.840 4.063 -0.223 RESID 130 (E): C 178.200 178.200 179.255 -1.055 RESID 130 (E): CA 60.500 60.500 59.702 0.798 RESID 130 (E): CB 28.100 28.100 28.616 -0.516 RESID 130 (E): H 9.490 9.490 8.841 0.649 RESID 131 (T): N 116.100 116.100 113.856 2.244 RESID 131 (T): HA 4.040 4.040 4.023 0.017 RESID 131 (T): C 175.800 175.800 176.571 -0.771 RESID 131 (T): CA 65.600 65.600 65.672 -0.072 RESID 131 (T): CB 69.800 69.800 68.427 1.373 RESID 131 (T): H 7.940 7.940 7.567 0.373 RESID 132 (V): N 119.200 119.200 122.266 -3.066 RESID 132 (V): HA 3.880 3.880 3.682 0.198 RESID 132 (V): C 176.500 176.500 177.711 -1.211 RESID 132 (V): CA 64.100 64.100 65.624 -1.524 RESID 132 (V): CB 32.400 32.400 31.670 0.730 RESID 132 (V): H 8.130 8.130 7.711 0.419 RESID 133 (Q): N 118.500 118.500 118.590 -0.090 RESID 133 (Q): HA 3.850 3.850 4.045 -0.195 RESID 133 (Q): C 178.500 178.500 178.165 0.335 RESID 133 (Q): CA 58.800 58.800 58.610 0.190 RESID 133 (Q): CB 28.000 28.000 28.369 -0.369 RESID 133 (Q): H 7.690 7.690 7.816 -0.126 RESID 134 (E): N 115.200 115.200 118.531 -3.331 RESID 134 (E): HA 4.140 4.140 4.150 -0.010 RESID 134 (E): C 177.000 177.000 178.160 -1.160 RESID 134 (E): CA 57.800 57.800 57.806 -0.006 RESID 134 (E): CB 29.900 29.900 30.125 -0.225 RESID 134 (E): H 7.620 7.620 7.686 -0.066 RESID 135 (L): N 115.600 115.600 119.903 -4.303 RESID 135 (L): HA 4.220 4.220 4.175 0.045 RESID 135 (L): C 176.100 176.100 176.475 -0.375 RESID 135 (L): CA 53.800 53.800 56.526 -2.725 RESID 135 (L): CB 43.300 43.300 42.723 0.577 RESID 135 (L): H 7.740 7.740 7.593 0.147 N HA C CA CB H RESID 10 (G): 0.004 ----- 0.617 0.477 ----- -0.118 RESID 11 (T): -1.336 -0.116 ----- 0.354 0.386 0.229 RESID 12 (L): -5.808 -0.260 1.839 1.671 0.275 -0.488 RESID 13 (E): -2.196 -0.205 1.067 0.997 1.424 0.188 RESID 14 (A): -2.283 -0.364 1.633 0.971 -1.365 0.295 RESID 15 (Q): -4.801 -0.284 1.040 0.532 -0.267 -0.174 RESID 16 (T): -6.668 0.105 0.288 -1.223 0.440 -0.286 RESID 17 (Q): -3.896 ----- 0.781 -0.418 -0.514 -0.203 RESID 18 (G): -3.316 ----- ----- 0.351 ----- -0.129 RESID 19 (P): ----- -0.038 0.900 0.915 -0.010 ----- RESID 20 (G): 0.245 ----- -0.386 0.620 ----- 0.289 RESID 21 (S): -3.170 -0.028 0.100 0.460 0.390 -0.232 RESID 22 (M): -1.430 0.093 -0.568 0.451 2.529 0.597 RESID 23 (D): -4.663 -0.214 ----- 1.468 1.457 -0.516 RESID 24 (V): 0.260 0.490 -0.227 -0.298 1.789 0.641 RESID 25 (T): -0.442 0.253 -0.770 0.633 0.771 0.401 RESID 26 (I): -0.357 0.653 -2.138 -0.066 2.093 -0.130 RESID 27 (Y): 6.833 -0.411 ----- 3.030 -2.308 0.114 RESID 29 (N): ----- ----- ----- ----- 4.038 ----- RESID 30 (P): ----- 0.533 1.503 1.195 2.606 ----- RESID 31 (V): -10.519 -0.249 0.106 2.218 -2.499 -1.012 RESID 32 (C): 1.436 0.093 ----- -0.102 2.445 -1.129 RESID 33 (G): ----- ----- 1.561 1.014 ----- ----- RESID 34 (T): 6.839 0.295 -0.758 1.642 -0.211 0.997 RESID 35 (S): 6.334 ----- 1.294 2.243 0.690 1.257 RESID 36 (R): -6.729 -0.132 0.548 2.923 1.302 0.445 RESID 37 (K): 0.971 -0.006 0.560 0.045 0.152 0.214 RESID 38 (V): 2.273 0.000 -0.502 0.952 0.361 0.608 RESID 39 (L): -0.095 ----- -1.272 0.899 1.159 -0.057 RESID 40 (G): -3.653 ----- -0.009 0.444 ----- 0.205 RESID 41 (M): 0.530 -0.126 0.435 2.008 1.703 0.313 RESID 42 (I): 1.209 -0.003 -0.401 0.661 1.716 0.021 RESID 43 (R): -1.902 ----- 2.990 -0.072 -0.696 -0.209 RESID 44 (E): 4.856 -0.132 -0.187 0.969 0.101 0.768 RESID 45 (A): -0.138 0.248 -0.549 -0.615 -1.265 -0.430 RESID 46 (G): 0.940 ----- 0.125 0.426 ----- 0.349 RESID 47 (I): 3.383 -0.186 0.171 -0.537 -1.269 -0.384 RESID 48 (E): 1.053 0.441 ----- -0.982 -1.678 -0.351 RESID 49 (P): ----- -0.104 -0.969 -0.836 -0.029 ----- RESID 50 (H): 0.411 -0.111 -0.250 -0.059 -2.782 0.625 RESID 51 (V): 2.624 -0.251 0.804 0.116 -0.734 0.068 RESID 52 (I): -1.188 -0.259 1.724 -0.359 -1.947 -0.169 RESID 53 (E): 1.530 0.520 -1.300 -0.521 -1.270 0.326 RESID 54 (Y): -2.504 0.496 0.651 -3.488 -3.071 0.085 RESID 55 (M): -0.557 ----- ----- ----- ----- 0.328 RESID 56 (K): ----- ----- 0.300 0.052 -4.091 ----- RESID 57 (T): -0.647 0.169 ----- ----- 0.551 -0.237 RESID 58 (P): ----- -0.172 1.964 0.274 -0.096 ----- RESID 59 (L): 6.577 -0.179 ----- ----- 0.168 0.763 RESID 60 (P): ----- -0.098 0.825 -0.012 -0.276 ----- RESID 61 (R): 5.288 -0.161 0.319 0.938 1.107 0.203 RESID 62 (D): -6.491 -0.124 0.314 -0.158 -0.430 0.041 RESID 63 (M): 0.413 0.153 -1.058 -0.009 0.428 -0.174 RESID 64 (L): -0.652 -0.165 -0.902 0.234 -0.212 -0.527 RESID 65 (V): -2.149 -0.180 1.082 1.091 0.221 -0.491 RESID 66 (E): -0.230 0.295 -0.278 -0.513 -0.131 -0.623 RESID 67 (L): 1.684 -0.171 0.513 1.068 0.371 0.366 RESID 68 (L): 0.717 -0.457 0.593 1.087 0.031 0.020 RESID 69 (R): 1.075 -0.285 2.029 1.178 0.282 -0.283 RESID 70 (Q): 1.001 -0.106 1.858 1.260 0.677 0.594 RESID 71 (M): -0.471 0.012 -1.748 0.096 3.057 0.536 RESID 72 (A): 2.823 -0.425 -0.307 0.546 -4.775 0.486 RESID 73 (I): -6.674 ----- 0.124 0.198 2.456 -0.642 RESID 74 (S): -0.876 0.272 ----- -3.201 0.362 -0.275 RESID 75 (P): ----- 0.403 0.406 1.270 0.259 ----- RESID 76 (R): -3.906 ----- 2.141 1.525 -0.055 -0.085 RESID 77 (A): -1.088 -0.343 1.501 2.858 -0.214 0.188 RESID 78 (L): -0.022 -0.084 -1.220 -2.544 0.171 0.168 RESID 79 (L): -3.061 0.690 2.090 0.271 5.169 -0.382 RESID 80 (R): -0.787 0.157 -2.734 -0.444 -0.652 0.791 RESID 81 (A): -2.413 -1.668 -0.991 -2.478 -0.283 -1.078 RESID 82 (K): -3.159 0.221 -0.685 -2.418 -0.915 -0.115 RESID 83 (E): -1.732 -0.162 ----- 1.754 1.364 -0.500 RESID 84 (A): ----- 0.298 1.585 -0.005 -1.007 ----- RESID 85 (R): -2.881 0.107 0.064 -2.081 0.393 1.098 RESID 86 (Y): -1.829 -0.215 -0.291 -0.424 0.324 -1.391 RESID 87 (A): 0.718 0.773 1.614 0.434 0.486 -0.514 RESID 88 (E): -0.576 -0.028 0.321 0.481 0.964 0.154 RESID 89 (L): -2.106 0.072 -0.531 -1.046 0.491 -0.467 RESID 90 (G): 2.256 ----- 1.073 1.424 ----- 0.033 RESID 91 (L): -6.745 -0.258 ----- -1.667 -1.886 -0.374 RESID 92 (D): 3.284 -0.018 -1.034 0.050 0.543 0.755 RESID 93 (D): -0.961 -0.023 -0.887 -1.588 0.607 -0.692 RESID 94 (P): ----- -0.006 1.250 -0.038 0.275 ----- RESID 95 (A): 1.359 0.002 0.851 0.316 0.231 0.516 RESID 96 (L): -1.596 -0.029 1.513 0.180 -0.211 -0.256 RESID 97 (S): 7.134 -0.302 0.521 -0.083 -1.051 0.517 RESID 98 (D): -1.204 -0.117 -0.326 0.747 -0.763 0.261 RESID 99 (E): -4.010 -0.152 -1.607 0.008 -0.182 -0.378 RESID 100 (V): 0.454 -0.059 1.131 -0.089 0.561 -0.247 RESID 101 (L): -0.912 -0.057 ----- -0.008 0.788 -0.277 RESID 102 (I): -1.201 -0.125 0.054 -0.051 0.820 -0.319 RESID 103 (D): -1.711 0.105 1.235 0.075 -0.758 0.026 RESID 104 (A): 0.187 0.027 0.635 0.341 -1.062 0.373 RESID 105 (M): -3.410 -0.196 -1.723 0.478 2.357 -0.211 RESID 106 (I): 1.644 0.130 0.813 -1.007 -0.209 -0.702 RESID 107 (S): -1.144 -0.105 0.156 1.285 -0.141 0.791 RESID 108 (N): -4.161 0.410 ----- -1.001 1.618 -0.056 RESID 109 (P): ----- 0.406 ----- 0.930 0.574 ----- RESID 110 (V): 5.356 0.181 -1.225 0.450 0.485 0.406 RESID 111 (L): 0.719 ----- ----- -0.034 2.372 1.082 RESID 112 (M): 1.908 -0.109 ----- 0.047 3.787 0.362 RESID 113 (N): 3.897 -0.033 -5.671 -1.262 -1.910 0.918 RESID 114 (R): -7.404 ----- ----- -5.057 1.778 -0.393 RESID 115 (P): ----- 0.396 -0.418 0.417 2.669 ----- RESID 116 (V): -2.382 0.695 0.357 0.953 -2.295 -0.989 RESID 117 (V): 0.604 0.357 ----- 1.125 1.120 -0.411 RESID 118 (V): -2.965 ----- 1.319 0.289 1.797 0.100 RESID 119 (T): 0.881 0.457 ----- 0.207 -1.583 0.653 RESID 120 (P): ----- 0.017 0.664 0.340 0.492 ----- RESID 121 (K): -4.365 -0.213 0.658 1.779 -0.183 0.290 RESID 122 (G): 1.542 ----- -1.896 0.246 ----- 0.472 RESID 123 (V): -2.887 0.480 1.325 -0.422 -0.140 -0.345 RESID 124 (R): -3.676 0.089 0.611 0.634 1.764 -0.275 RESID 125 (L): 3.688 0.304 -1.727 -1.369 -1.986 0.221 RESID 126 (C): 4.391 0.276 -2.166 0.161 -0.740 -0.056 RESID 127 (R): -0.829 -0.519 ----- 0.578 1.920 -0.210 RESID 128 (P): ----- ----- -0.045 0.638 2.757 ----- RESID 129 (A): 3.247 -0.171 -2.279 0.071 1.513 0.755 RESID 130 (E): -6.050 -0.223 -1.055 0.798 -0.516 0.649 RESID 131 (T): 2.244 0.017 -0.771 -0.072 1.373 0.373 RESID 132 (V): -3.066 0.198 -1.211 -1.524 0.730 0.419 RESID 133 (Q): -0.090 -0.195 0.335 0.190 -0.369 -0.126 RESID 134 (E): -3.331 -0.010 -1.160 -0.006 -0.225 -0.066 RESID 135 (L): -4.303 0.045 -0.375 -2.725 0.577 0.147 DATA CS_STAT_INFO N RMS: 3.364 ppm Count: 110 Average Difference: 0.645 +/- 3.316 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 118 Average Difference: -0.043 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 1.265 ppm Count: 104 Average Difference: -0.072 +/- 1.269 ppm DATA CS_STAT_INFO CA RMS: 1.232 ppm Count: 122 Average Difference: -0.152 +/- 1.228 ppm DATA CS_STAT_INFO CB RMS: 1.551 ppm Count: 117 Average Difference: -0.245 +/- 1.538 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 110 Average Difference: -0.043 +/- 0.506 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 9 (M): C 176.700 176.700 174.370 2.330 RESID 9 (M): CA 55.600 55.600 55.624 -0.024 RESID 9 (M): CB 32.700 32.700 35.016 -2.316 RESID 10 (G): N 109.800 109.800 109.140 0.660 RESID 10 (G): C 174.400 174.400 174.023 0.377 RESID 10 (G): CA 45.300 45.300 45.206 0.094 RESID 10 (G): H 8.480 8.480 8.534 -0.054 RESID 11 (T): N 113.500 113.500 117.191 -3.691 RESID 11 (T): HA 4.330 4.330 4.302 0.028 RESID 11 (T): CA 62.100 62.100 64.312 -2.212 RESID 11 (T): CB 69.900 69.900 69.149 0.751 RESID 11 (T): H 8.080 8.080 7.727 0.353 RESID 12 (L): N 123.900 123.900 124.217 -0.317 RESID 12 (L): HA 4.310 4.310 4.601 -0.291 RESID 12 (L): C 177.700 177.700 175.073 2.627 RESID 12 (L): CA 55.800 55.800 54.498 1.302 RESID 12 (L): CB 42.200 42.200 44.030 -1.830 RESID 12 (L): H 8.390 8.390 8.807 -0.417 RESID 13 (E): N 121.300 121.300 123.318 -2.018 RESID 13 (E): HA 4.200 4.200 5.167 -0.967 RESID 13 (E): C 176.500 176.500 174.315 2.185 RESID 13 (E): CA 57.100 57.100 55.420 1.680 RESID 13 (E): CB 29.900 29.900 32.393 -2.493 RESID 13 (E): H 8.430 8.430 8.830 -0.400 RESID 14 (A): N 124.100 124.100 122.617 1.483 RESID 14 (A): HA 4.270 4.270 4.559 -0.289 RESID 14 (A): C 177.900 177.900 175.417 2.483 RESID 14 (A): CA 52.800 52.800 51.561 1.239 RESID 14 (A): CB 19.200 19.200 20.838 -1.638 RESID 14 (A): H 8.270 8.270 8.386 -0.116 RESID 15 (Q): N 118.900 118.900 119.547 -0.647 RESID 15 (Q): HA 4.240 4.240 4.730 -0.490 RESID 15 (Q): C 176.500 176.500 174.739 1.761 RESID 15 (Q): CA 55.800 55.800 55.551 0.249 RESID 15 (Q): CB 29.400 29.400 29.990 -0.590 RESID 15 (Q): H 8.360 8.360 8.451 -0.091 RESID 16 (T): N 114.900 114.900 116.244 -1.344 RESID 16 (T): HA 4.360 4.360 4.358 0.002 RESID 16 (T): C 174.600 174.600 173.323 1.277 RESID 16 (T): CA 61.900 61.900 61.770 0.130 RESID 16 (T): CB 69.800 69.800 70.088 -0.288 RESID 16 (T): H 8.190 8.190 8.368 -0.178 RESID 17 (Q): N 122.100 122.100 121.710 0.390 RESID 17 (Q): C 176.100 176.100 176.047 0.053 RESID 17 (Q): CA 55.700 55.700 56.753 -1.053 RESID 17 (Q): CB 29.700 29.700 29.041 0.659 RESID 17 (Q): H 8.440 8.440 8.379 0.061 RESID 18 (G): N 110.100 110.100 113.341 -3.241 RESID 18 (G): CA 44.700 44.700 43.987 0.713 RESID 18 (G): H 8.370 8.370 8.421 -0.051 RESID 19 (P): HA 4.440 4.440 4.471 -0.031 RESID 19 (P): C 177.700 177.700 177.509 0.191 RESID 19 (P): CA 63.700 63.700 62.404 1.296 RESID 19 (P): CB 32.400 32.400 32.604 -0.204 RESID 20 (G): N 109.200 109.200 106.928 2.272 RESID 20 (G): C 174.400 174.400 174.841 -0.441 RESID 20 (G): CA 45.400 45.400 45.039 0.361 RESID 20 (G): H 8.620 8.620 8.474 0.146 RESID 21 (S): N 115.000 115.000 117.955 -2.955 RESID 21 (S): HA 4.420 4.420 4.432 -0.012 RESID 21 (S): C 174.600 174.600 174.931 -0.331 RESID 21 (S): CA 58.600 58.600 58.188 0.412 RESID 21 (S): CB 64.100 64.100 63.357 0.743 RESID 21 (S): H 8.180 8.180 8.322 -0.142 RESID 22 (M): N 121.500 121.500 120.073 1.427 RESID 22 (M): HA 4.440 4.440 4.474 -0.034 RESID 22 (M): C 175.100 175.100 175.169 -0.069 RESID 22 (M): CA 55.600 55.600 56.881 -1.281 RESID 22 (M): CB 33.600 33.600 32.990 0.610 RESID 22 (M): H 8.340 8.340 7.830 0.510 RESID 23 (D): N 123.000 123.000 123.451 -0.451 RESID 23 (D): HA 4.610 4.610 4.895 -0.285 RESID 23 (D): CA 54.800 54.800 53.910 0.890 RESID 23 (D): CB 41.700 41.700 41.152 0.548 RESID 23 (D): H 8.170 8.170 8.650 -0.480 RESID 24 (V): N 123.200 123.200 114.934 8.266 RESID 24 (V): HA 5.040 5.040 4.724 0.316 RESID 24 (V): C 174.900 174.900 174.326 0.574 RESID 24 (V): CA 60.900 60.900 59.972 0.928 RESID 24 (V): CB 35.100 35.100 34.870 0.230 RESID 24 (V): H 8.210 8.210 7.719 0.491 RESID 25 (T): N 124.200 124.200 120.417 3.783 RESID 25 (T): HA 5.310 5.310 4.890 0.420 RESID 25 (T): C 172.300 172.300 172.859 -0.559 RESID 25 (T): CA 61.800 61.800 61.032 0.768 RESID 25 (T): CB 71.600 71.600 71.254 0.346 RESID 25 (T): H 9.170 9.170 8.531 0.639 RESID 26 (I): N 122.500 122.500 122.642 -0.142 RESID 26 (I): HA 5.270 5.270 4.356 0.914 RESID 26 (I): C 172.200 172.200 174.157 -1.957 RESID 26 (I): CA 57.700 57.700 58.134 -0.434 RESID 26 (I): CB 42.300 42.300 40.172 2.127 RESID 26 (I): H 8.910 8.910 8.899 0.011 RESID 27 (Y): N 129.400 129.400 122.615 6.785 RESID 27 (Y): HA 5.180 5.180 5.460 -0.280 RESID 27 (Y): CA 58.500 58.500 55.776 2.724 RESID 27 (Y): CB 37.100 37.100 39.146 -2.046 RESID 27 (Y): H 9.090 9.090 8.947 0.143 RESID 29 (N): CB 42.700 42.700 39.595 3.105 RESID 30 (P): HA 4.850 4.850 4.332 0.518 RESID 30 (P): C 177.000 177.000 175.862 1.138 RESID 30 (P): CA 64.200 64.200 62.861 1.339 RESID 30 (P): CB 32.700 32.700 32.110 0.590 RESID 31 (V): N 112.100 112.100 122.713 -10.613 RESID 31 (V): HA 4.160 4.160 4.309 -0.149 RESID 31 (V): C 175.000 175.000 175.378 -0.378 RESID 31 (V): CA 62.000 62.000 60.510 1.490 RESID 31 (V): CB 31.500 31.500 35.473 -3.973 RESID 31 (V): H 7.290 7.290 8.197 -0.907 RESID 32 (C): N 126.100 126.100 125.811 0.289 RESID 32 (C): HA 4.360 4.360 4.100 0.260 RESID 32 (C): CA 59.300 59.300 60.860 -1.560 RESID 32 (C): CB 31.200 31.200 28.606 2.594 RESID 32 (C): H 7.780 7.780 8.935 -1.155 RESID 33 (G): C 177.400 177.400 175.687 1.713 RESID 33 (G): CA 47.700 47.700 46.779 0.921 RESID 34 (T): N 123.700 123.700 117.456 6.244 RESID 34 (T): HA 4.250 4.250 3.988 0.262 RESID 34 (T): C 175.600 175.600 176.391 -0.791 RESID 34 (T): CA 67.600 67.600 66.024 1.576 RESID 34 (T): CB 68.700 68.700 68.408 0.292 RESID 34 (T): H 9.110 9.110 8.048 1.062 RESID 35 (S): N 123.600 123.600 117.874 5.726 RESID 35 (S): C 177.900 177.900 176.674 1.226 RESID 35 (S): CA 63.800 63.800 61.758 2.042 RESID 35 (S): CB 63.800 63.800 63.048 0.752 RESID 35 (S): H 9.530 9.530 8.227 1.303 RESID 36 (R): N 113.400 113.400 119.694 -6.294 RESID 36 (R): HA 4.000 4.000 4.132 -0.132 RESID 36 (R): C 179.200 179.200 178.751 0.449 RESID 36 (R): CA 61.300 61.300 58.392 2.908 RESID 36 (R): CB 31.300 31.300 29.805 1.495 RESID 36 (R): H 8.740 8.740 7.796 0.944 RESID 37 (K): N 121.900 121.900 120.803 1.097 RESID 37 (K): HA 4.140 4.140 4.181 -0.041 RESID 37 (K): C 179.400 179.400 178.662 0.738 RESID 37 (K): CA 59.700 59.700 58.845 0.855 RESID 37 (K): CB 32.600 32.600 31.905 0.695 RESID 37 (K): H 7.980 7.980 7.784 0.196 RESID 38 (V): N 120.900 120.900 121.025 -0.125 RESID 38 (V): HA 3.620 3.620 3.657 -0.037 RESID 38 (V): C 177.300 177.300 177.417 -0.117 RESID 38 (V): CA 67.300 67.300 66.136 1.164 RESID 38 (V): CB 31.900 31.900 31.747 0.153 RESID 38 (V): H 8.670 8.670 7.998 0.672 RESID 39 (L): N 120.200 120.200 119.311 0.889 RESID 39 (L): C 178.300 178.300 179.173 -0.873 RESID 39 (L): CA 58.600 58.600 58.258 0.342 RESID 39 (L): CB 41.600 41.600 40.476 1.124 RESID 39 (L): H 8.300 8.300 8.367 -0.067 RESID 40 (G): N 103.600 103.600 107.308 -3.708 RESID 40 (G): C 176.600 176.600 176.645 -0.045 RESID 40 (G): CA 47.400 47.400 47.153 0.248 RESID 40 (G): H 8.050 8.050 7.970 0.080 RESID 41 (M): N 122.300 122.300 121.693 0.607 RESID 41 (M): HA 4.030 4.030 4.102 -0.072 RESID 41 (M): C 179.200 179.200 178.799 0.401 RESID 41 (M): CA 59.900 59.900 58.399 1.501 RESID 41 (M): CB 33.600 33.600 32.035 1.565 RESID 41 (M): H 8.310 8.310 7.963 0.347 RESID 42 (I): N 120.600 120.600 119.259 1.341 RESID 42 (I): HA 3.540 3.540 3.575 -0.035 RESID 42 (I): C 177.600 177.600 178.172 -0.572 RESID 42 (I): CA 66.200 66.200 65.266 0.934 RESID 42 (I): CB 39.100 39.100 37.410 1.690 RESID 42 (I): H 8.260 8.260 8.129 0.131 RESID 43 (R): N 117.200 117.200 120.077 -2.877 RESID 43 (R): C 182.100 182.100 178.766 3.334 RESID 43 (R): CA 59.100 59.100 59.315 -0.215 RESID 43 (R): CB 29.400 29.400 30.263 -0.863 RESID 43 (R): H 7.810 7.810 8.308 -0.498 RESID 44 (E): N 122.200 122.200 117.564 4.636 RESID 44 (E): HA 4.050 4.050 4.171 -0.121 RESID 44 (E): C 177.600 177.600 178.220 -0.620 RESID 44 (E): CA 59.100 59.100 58.482 0.618 RESID 44 (E): CB 29.500 29.500 29.479 0.021 RESID 44 (E): H 8.670 8.670 8.133 0.537 RESID 45 (A): N 120.400 120.400 121.174 -0.774 RESID 45 (A): HA 4.420 4.420 4.162 0.258 RESID 45 (A): C 177.300 177.300 178.096 -0.796 RESID 45 (A): CA 52.500 52.500 52.891 -0.391 RESID 45 (A): CB 18.400 18.400 19.607 -1.207 RESID 45 (A): H 7.430 7.430 7.913 -0.483 RESID 46 (G): N 106.000 106.000 105.585 0.415 RESID 46 (G): C 173.800 173.800 173.747 0.053 RESID 46 (G): CA 45.300 45.300 44.678 0.622 RESID 46 (G): H 8.080 8.080 7.758 0.322 RESID 47 (I): N 121.500 121.500 120.226 1.274 RESID 47 (I): HA 4.100 4.100 4.343 -0.243 RESID 47 (I): C 174.100 174.100 174.579 -0.479 RESID 47 (I): CA 59.700 59.700 59.082 0.618 RESID 47 (I): CB 41.100 41.100 40.359 0.741 RESID 47 (I): H 7.180 7.180 7.650 -0.470 RESID 48 (E): N 127.000 127.000 125.459 1.541 RESID 48 (E): HA 5.200 5.200 4.741 0.459 RESID 48 (E): CA 51.300 51.300 52.740 -1.440 RESID 48 (E): CB 29.400 29.400 30.409 -1.009 RESID 48 (E): H 8.440 8.440 8.682 -0.242 RESID 49 (P): HA 4.640 4.640 4.672 -0.032 RESID 49 (P): C 175.200 175.200 176.148 -0.948 RESID 49 (P): CA 61.900 61.900 62.392 -0.492 RESID 49 (P): CB 32.700 32.700 32.677 0.023 RESID 50 (H): N 119.000 119.000 119.734 -0.734 RESID 50 (H): HA 4.700 4.700 4.852 -0.152 RESID 50 (H): C 174.200 174.200 174.907 -0.707 RESID 50 (H): CA 55.400 55.400 54.179 1.221 RESID 50 (H): CB 29.100 29.100 31.269 -2.169 RESID 50 (H): H 9.160 9.160 8.383 0.777 RESID 51 (V): N 128.400 128.400 124.784 3.616 RESID 51 (V): HA 4.240 4.240 4.387 -0.147 RESID 51 (V): C 175.600 175.600 174.695 0.905 RESID 51 (V): CA 62.200 62.200 62.529 -0.329 RESID 51 (V): CB 32.200 32.200 31.966 0.234 RESID 51 (V): H 8.760 8.760 8.721 0.039 RESID 52 (I): N 129.400 129.400 128.054 1.346 RESID 52 (I): HA 4.220 4.220 4.426 -0.205 RESID 52 (I): C 176.500 176.500 175.158 1.342 RESID 52 (I): CA 60.300 60.300 60.027 0.273 RESID 52 (I): CB 38.200 38.200 40.074 -1.873 RESID 52 (I): H 9.000 9.000 8.831 0.169 RESID 53 (E): N 129.900 129.900 129.003 0.897 RESID 53 (E): HA 5.130 5.130 4.342 0.788 RESID 53 (E): C 174.200 174.200 175.361 -1.161 RESID 53 (E): CA 55.900 55.900 56.424 -0.524 RESID 53 (E): CB 28.300 28.300 29.401 -1.101 RESID 53 (E): H 9.180 9.180 8.721 0.459 RESID 54 (Y): N 124.200 124.200 126.205 -2.005 RESID 54 (Y): HA 5.200 5.200 4.603 0.597 RESID 54 (Y): C 174.200 174.200 174.864 -0.664 RESID 54 (Y): CA 54.100 54.100 57.185 -3.085 RESID 54 (Y): CB 38.000 38.000 40.409 -2.409 RESID 54 (Y): H 8.460 8.460 8.209 0.251 RESID 55 (M): N 121.900 121.900 124.272 -2.372 RESID 55 (M): H 7.660 7.660 7.732 -0.072 RESID 56 (K): C 176.700 176.700 176.112 0.588 RESID 56 (K): CA 56.900 56.900 57.990 -1.090 RESID 56 (K): CB 29.200 29.200 32.516 -3.316 RESID 57 (T): N 114.700 114.700 111.829 2.871 RESID 57 (T): HA 4.720 4.720 4.154 0.566 RESID 57 (T): CB 70.500 70.500 67.737 2.763 RESID 57 (T): H 7.940 7.940 7.697 0.243 RESID 58 (P): HA 4.700 4.700 4.499 0.201 RESID 58 (P): C 177.400 177.400 175.678 1.722 RESID 58 (P): CA 62.800 62.800 62.766 0.034 RESID 58 (P): CB 32.600 32.600 32.479 0.121 RESID 59 (L): N 125.300 125.300 123.490 1.810 RESID 59 (L): HA 4.580 4.580 4.844 -0.264 RESID 59 (L): CB 42.300 42.300 42.296 0.004 RESID 59 (L): H 8.760 8.760 8.096 0.664 RESID 60 (P): HA 4.510 4.510 4.725 -0.215 RESID 60 (P): C 178.400 178.400 177.655 0.745 RESID 60 (P): CA 62.100 62.100 62.188 -0.088 RESID 60 (P): CB 32.300 32.300 32.673 -0.373 RESID 61 (R): N 125.800 125.800 120.795 5.005 RESID 61 (R): HA 3.700 3.700 3.860 -0.160 RESID 61 (R): C 177.800 177.800 177.728 0.072 RESID 61 (R): CA 60.800 60.800 59.948 0.852 RESID 61 (R): CB 30.400 30.400 29.425 0.975 RESID 61 (R): H 8.980 8.980 8.767 0.213 RESID 62 (D): N 113.300 113.300 118.669 -5.369 RESID 62 (D): HA 4.240 4.240 4.378 -0.138 RESID 62 (D): C 179.100 179.100 178.138 0.962 RESID 62 (D): CA 57.000 57.000 57.382 -0.382 RESID 62 (D): CB 39.700 39.700 40.350 -0.650 RESID 62 (D): H 8.820 8.820 8.720 0.100 RESID 63 (M): N 118.800 118.800 117.893 0.907 RESID 63 (M): HA 4.460 4.460 4.265 0.195 RESID 63 (M): C 177.700 177.700 178.791 -1.091 RESID 63 (M): CA 57.200 57.200 57.169 0.031 RESID 63 (M): CB 32.500 32.500 32.099 0.401 RESID 63 (M): H 7.340 7.340 7.494 -0.154 RESID 64 (L): N 121.000 121.000 121.724 -0.724 RESID 64 (L): HA 3.960 3.960 4.141 -0.181 RESID 64 (L): C 178.000 178.000 178.825 -0.825 RESID 64 (L): CA 58.300 58.300 58.112 0.188 RESID 64 (L): CB 41.400 41.400 41.660 -0.260 RESID 64 (L): H 7.570 7.570 8.109 -0.539 RESID 65 (V): N 117.200 117.200 119.947 -2.747 RESID 65 (V): HA 3.430 3.430 3.570 -0.140 RESID 65 (V): C 178.500 178.500 177.449 1.051 RESID 65 (V): CA 67.600 67.600 66.644 0.956 RESID 65 (V): CB 32.000 32.000 31.790 0.210 RESID 65 (V): H 8.250 8.250 8.759 -0.509 RESID 66 (E): N 120.200 120.200 120.109 0.091 RESID 66 (E): HA 4.340 4.340 4.062 0.278 RESID 66 (E): C 178.500 178.500 178.975 -0.475 RESID 66 (E): CA 58.700 58.700 59.434 -0.733 RESID 66 (E): CB 29.200 29.200 29.743 -0.543 RESID 66 (E): H 7.510 7.510 7.932 -0.422 RESID 67 (L): N 121.100 121.100 120.634 0.466 RESID 67 (L): HA 3.990 3.990 4.118 -0.128 RESID 67 (L): C 179.400 179.400 178.426 0.974 RESID 67 (L): CA 58.400 58.400 58.222 0.178 RESID 67 (L): CB 41.800 41.800 42.256 -0.456 RESID 67 (L): H 8.480 8.480 7.868 0.612 RESID 68 (L): N 118.500 118.500 117.444 1.056 RESID 68 (L): HA 3.780 3.780 4.140 -0.360 RESID 68 (L): C 179.100 179.100 178.203 0.897 RESID 68 (L): CA 58.700 58.700 58.128 0.572 RESID 68 (L): CB 41.400 41.400 41.336 0.064 RESID 68 (L): H 8.250 8.250 8.298 -0.048 RESID 69 (R): N 119.200 119.200 117.770 1.430 RESID 69 (R): HA 4.050 4.050 4.337 -0.287 RESID 69 (R): C 180.400 180.400 178.371 2.029 RESID 69 (R): CA 59.500 59.500 58.241 1.259 RESID 69 (R): CB 30.100 30.100 29.778 0.322 RESID 69 (R): H 7.950 7.950 8.030 -0.080 RESID 70 (Q): N 118.500 118.500 117.797 0.703 RESID 70 (Q): HA 4.030 4.030 4.118 -0.088 RESID 70 (Q): C 179.900 179.900 177.935 1.965 RESID 70 (Q): CA 58.900 58.900 57.794 1.106 RESID 70 (Q): CB 29.400 29.400 28.662 0.738 RESID 70 (Q): H 8.450 8.450 7.729 0.721 RESID 71 (M): N 117.500 117.500 118.713 -1.213 RESID 71 (M): HA 4.140 4.140 4.088 0.052 RESID 71 (M): C 175.200 175.200 176.600 -1.400 RESID 71 (M): CA 58.200 58.200 58.446 -0.246 RESID 71 (M): CB 36.200 36.200 32.961 3.239 RESID 71 (M): H 8.380 8.380 7.960 0.420 RESID 72 (A): N 120.400 120.400 117.915 2.485 RESID 72 (A): HA 4.030 4.030 4.529 -0.499 RESID 72 (A): C 176.600 176.600 176.919 -0.319 RESID 72 (A): CA 52.800 52.800 51.998 0.802 RESID 72 (A): CB 16.500 16.500 21.657 -5.157 RESID 72 (A): H 8.100 8.100 7.482 0.618 RESID 73 (I): N 108.600 108.600 116.960 -8.360 RESID 73 (I): C 174.700 174.700 175.085 -0.385 RESID 73 (I): CA 58.900 58.900 58.924 -0.024 RESID 73 (I): CB 41.600 41.600 39.017 2.583 RESID 73 (I): H 7.240 7.240 7.901 -0.661 RESID 74 (S): N 116.500 116.500 117.563 -1.063 RESID 74 (S): HA 4.780 4.780 4.497 0.283 RESID 74 (S): CA 55.900 55.900 58.795 -2.895 RESID 74 (S): CB 63.500 63.500 63.216 0.284 RESID 74 (S): H 8.290 8.290 8.512 -0.222 RESID 75 (P): HA 4.760 4.760 4.354 0.406 RESID 75 (P): C 178.200 178.200 177.705 0.495 RESID 75 (P): CA 65.600 65.600 64.720 0.880 RESID 75 (P): CB 32.100 32.100 32.048 0.052 RESID 76 (R): N 114.400 114.400 118.927 -4.527 RESID 76 (R): C 178.100 178.100 176.186 1.914 RESID 76 (R): CA 60.000 60.000 58.600 1.400 RESID 76 (R): CB 29.400 29.400 30.409 -1.009 RESID 76 (R): H 8.340 8.340 8.118 0.222 RESID 77 (A): N 119.400 119.400 118.476 0.924 RESID 77 (A): HA 4.230 4.230 4.556 -0.326 RESID 77 (A): C 178.100 178.100 176.367 1.733 RESID 77 (A): CA 53.800 53.800 51.148 2.652 RESID 77 (A): CB 18.600 18.600 19.552 -0.952 RESID 77 (A): H 7.720 7.720 7.608 0.112 RESID 78 (L): N 119.400 119.400 120.452 -1.052 RESID 78 (L): HA 4.380 4.380 4.560 -0.180 RESID 78 (L): C 174.800 174.800 176.046 -1.246 RESID 78 (L): CA 52.900 52.900 55.028 -2.128 RESID 78 (L): CB 44.100 44.100 43.510 0.590 RESID 78 (L): H 7.610 7.610 7.266 0.344 RESID 79 (L): N 118.700 118.700 121.002 -2.302 RESID 79 (L): HA 4.650 4.650 3.961 0.689 RESID 79 (L): C 178.900 178.900 176.880 2.020 RESID 79 (L): CA 55.100 55.100 54.917 0.183 RESID 79 (L): CB 44.600 44.600 39.418 5.182 RESID 79 (L): H 7.220 7.220 7.539 -0.319 RESID 80 (R): N 124.000 124.000 124.438 -0.438 RESID 80 (R): HA 4.220 4.220 4.033 0.187 RESID 80 (R): C 174.800 174.800 177.251 -2.451 RESID 80 (R): CA 56.200 56.200 56.776 -0.576 RESID 80 (R): CB 30.700 30.700 30.887 -0.188 RESID 80 (R): H 8.780 8.780 8.112 0.668 RESID 81 (A): N 124.400 124.400 123.306 1.094 RESID 81 (A): HA 2.490 2.490 4.242 -1.752 RESID 81 (A): C 177.600 177.600 178.306 -0.706 RESID 81 (A): CA 52.700 52.700 54.872 -2.172 RESID 81 (A): CB 18.600 18.600 18.972 -0.372 RESID 81 (A): H 7.420 7.420 8.684 -1.264 RESID 82 (K): N 114.500 114.500 116.879 -2.379 RESID 82 (K): HA 4.250 4.250 4.035 0.215 RESID 82 (K): C 177.700 177.700 178.148 -0.448 RESID 82 (K): CA 55.800 55.800 57.905 -2.105 RESID 82 (K): CB 31.400 31.400 32.042 -0.642 RESID 82 (K): H 8.190 8.190 8.422 -0.232 RESID 83 (E): N 118.700 118.700 119.591 -0.891 RESID 83 (E): HA 4.200 4.200 4.356 -0.156 RESID 83 (E): CA 55.800 55.800 54.656 1.144 RESID 83 (E): CB 29.300 29.300 27.951 1.349 RESID 83 (E): H 7.120 7.120 7.751 -0.631 RESID 84 (A): HA 4.210 4.210 3.914 0.296 RESID 84 (A): C 180.900 180.900 179.361 1.539 RESID 84 (A): CA 55.700 55.700 55.844 -0.145 RESID 84 (A): CB 17.800 17.800 18.849 -1.049 RESID 85 (R): N 115.800 115.800 118.700 -2.900 RESID 85 (R): HA 4.060 4.060 3.984 0.076 RESID 85 (R): C 178.200 178.200 178.128 0.072 RESID 85 (R): CA 56.900 56.900 58.830 -1.930 RESID 85 (R): CB 29.900 29.900 29.446 0.454 RESID 85 (R): H 9.280 9.280 8.155 1.125 RESID 86 (Y): N 118.300 118.300 120.531 -2.231 RESID 86 (Y): HA 3.840 3.840 4.113 -0.273 RESID 86 (Y): C 176.500 176.500 177.179 -0.679 RESID 86 (Y): CA 61.200 61.200 61.532 -0.333 RESID 86 (Y): CB 38.200 38.200 37.818 0.382 RESID 86 (Y): H 7.270 7.270 8.702 -1.432 RESID 87 (A): N 120.500 120.500 119.709 0.791 RESID 87 (A): HA 4.340 4.340 3.552 0.788 RESID 87 (A): C 181.900 181.900 180.300 1.600 RESID 87 (A): CA 54.400 54.400 54.016 0.384 RESID 87 (A): CB 18.400 18.400 17.924 0.476 RESID 87 (A): H 7.110 7.110 7.677 -0.567 RESID 88 (E): N 119.500 119.500 120.056 -0.556 RESID 88 (E): HA 3.980 3.980 3.998 -0.018 RESID 88 (E): C 178.800 178.800 178.497 0.303 RESID 88 (E): CA 59.300 59.300 58.862 0.438 RESID 88 (E): CB 30.500 30.500 29.532 0.968 RESID 88 (E): H 8.240 8.240 8.172 0.068 RESID 89 (L): N 115.100 115.100 117.189 -2.089 RESID 89 (L): HA 4.280 4.280 4.209 0.071 RESID 89 (L): C 176.900 176.900 177.454 -0.554 RESID 89 (L): CA 54.500 54.500 55.546 -1.046 RESID 89 (L): CB 42.800 42.800 42.306 0.494 RESID 89 (L): H 7.430 7.430 7.922 -0.492 RESID 90 (G): N 108.200 108.200 105.967 2.233 RESID 90 (G): C 176.900 176.900 175.820 1.080 RESID 90 (G): CA 47.000 47.000 45.581 1.419 RESID 90 (G): H 7.690 7.690 7.723 -0.033 RESID 91 (L): N 113.000 113.000 119.726 -6.726 RESID 91 (L): HA 3.770 3.770 4.028 -0.258 RESID 91 (L): CA 55.700 55.700 57.347 -1.647 RESID 91 (L): CB 39.300 39.300 41.181 -1.881 RESID 91 (L): H 7.000 7.000 7.389 -0.389 RESID 92 (D): N 117.000 117.000 113.798 3.202 RESID 92 (D): HA 4.440 4.440 4.460 -0.020 RESID 92 (D): C 175.400 175.400 176.434 -1.034 RESID 92 (D): CA 54.800 54.800 54.765 0.035 RESID 92 (D): CB 40.700 40.700 40.150 0.550 RESID 92 (D): H 8.510 8.510 7.764 0.746 RESID 93 (D): N 120.600 120.600 121.588 -0.988 RESID 93 (D): HA 4.580 4.580 4.605 -0.025 RESID 93 (D): C 176.000 176.000 176.892 -0.892 RESID 93 (D): CA 52.100 52.100 53.780 -1.680 RESID 93 (D): CB 41.500 41.500 40.884 0.616 RESID 93 (D): H 7.000 7.000 7.704 -0.704 RESID 94 (P): HA 4.300 4.300 4.282 0.018 RESID 94 (P): C 178.100 178.100 177.346 0.754 RESID 94 (P): CA 63.800 63.800 64.114 -0.314 RESID 94 (P): CB 32.200 32.200 31.933 0.267 RESID 95 (A): N 121.900 121.900 119.580 2.320 RESID 95 (A): HA 4.270 4.270 4.269 0.001 RESID 95 (A): C 178.400 178.400 177.578 0.822 RESID 95 (A): CA 52.500 52.500 52.321 0.179 RESID 95 (A): CB 19.200 19.200 18.581 0.619 RESID 95 (A): H 8.610 8.610 8.031 0.579 RESID 96 (L): N 117.600 117.600 119.759 -2.159 RESID 96 (L): HA 4.170 4.170 4.352 -0.182 RESID 96 (L): C 177.600 177.600 176.856 0.744 RESID 96 (L): CA 55.500 55.500 55.319 0.181 RESID 96 (L): CB 42.400 42.400 42.626 -0.226 RESID 96 (L): H 7.010 7.010 7.431 -0.421 RESID 97 (S): N 119.200 119.200 112.245 6.955 RESID 97 (S): HA 4.360 4.360 4.735 -0.375 RESID 97 (S): C 174.400 174.400 174.483 -0.083 RESID 97 (S): CA 57.300 57.300 57.291 0.009 RESID 97 (S): CB 64.900 64.900 66.019 -1.119 RESID 97 (S): H 8.620 8.620 8.118 0.502 RESID 98 (D): N 122.000 122.000 122.029 -0.029 RESID 98 (D): HA 4.270 4.270 4.376 -0.106 RESID 98 (D): C 178.100 178.100 177.915 0.185 RESID 98 (D): CA 57.800 57.800 57.579 0.221 RESID 98 (D): CB 40.100 40.100 40.704 -0.604 RESID 98 (D): H 9.050 9.050 8.828 0.222 RESID 99 (E): N 116.100 116.100 120.099 -3.999 RESID 99 (E): HA 3.790 3.790 4.043 -0.253 RESID 99 (E): C 176.800 176.800 178.658 -1.858 RESID 99 (E): CA 59.900 59.900 59.502 0.398 RESID 99 (E): CB 29.200 29.200 29.136 0.064 RESID 99 (E): H 8.250 8.250 8.868 -0.618 RESID 100 (V): N 118.000 118.000 116.475 1.525 RESID 100 (V): HA 3.810 3.810 3.839 -0.029 RESID 100 (V): C 179.200 179.200 178.004 1.196 RESID 100 (V): CA 65.600 65.600 65.379 0.221 RESID 100 (V): CB 31.400 31.400 31.575 -0.175 RESID 100 (V): H 7.290 7.290 7.641 -0.351 RESID 101 (L): N 120.100 120.100 120.738 -0.638 RESID 101 (L): HA 3.950 3.950 4.037 -0.087 RESID 101 (L): CA 58.100 58.100 57.940 0.160 RESID 101 (L): CB 41.500 41.500 40.840 0.660 RESID 101 (L): H 7.610 7.610 7.882 -0.272 RESID 102 (I): N 118.900 118.900 119.897 -0.997 RESID 102 (I): HA 3.420 3.420 3.544 -0.124 RESID 102 (I): C 177.700 177.700 177.845 -0.145 RESID 102 (I): CA 66.400 66.400 66.162 0.238 RESID 102 (I): CB 38.500 38.500 37.597 0.903 RESID 102 (I): H 8.260 8.260 8.575 -0.315 RESID 103 (D): N 118.000 118.000 120.002 -2.002 RESID 103 (D): HA 4.320 4.320 4.269 0.051 RESID 103 (D): C 179.400 179.400 178.545 0.855 RESID 103 (D): CA 57.800 57.800 57.399 0.401 RESID 103 (D): CB 40.100 40.100 40.591 -0.491 RESID 103 (D): H 8.080 8.080 8.080 -0.000 RESID 104 (A): N 121.500 121.500 121.662 -0.162 RESID 104 (A): HA 4.070 4.070 4.150 -0.080 RESID 104 (A): C 179.900 179.900 179.636 0.264 RESID 104 (A): CA 55.400 55.400 54.806 0.594 RESID 104 (A): CB 17.700 17.700 18.498 -0.798 RESID 104 (A): H 8.210 8.210 7.909 0.301 RESID 105 (M): N 115.800 115.800 119.265 -3.465 RESID 105 (M): HA 3.940 3.940 4.126 -0.186 RESID 105 (M): C 176.700 176.700 178.501 -1.801 RESID 105 (M): CA 59.500 59.500 59.051 0.449 RESID 105 (M): CB 35.400 35.400 33.008 2.392 RESID 105 (M): H 7.520 7.520 7.758 -0.238 RESID 106 (I): N 118.100 118.100 115.960 2.140 RESID 106 (I): HA 4.020 4.020 3.881 0.139 RESID 106 (I): C 178.200 178.200 177.655 0.545 RESID 106 (I): CA 62.000 62.000 63.304 -1.304 RESID 106 (I): CB 36.700 36.700 36.298 0.402 RESID 106 (I): H 7.730 7.730 8.623 -0.893 RESID 107 (S): N 112.400 112.400 114.165 -1.765 RESID 107 (S): HA 4.340 4.340 4.449 -0.109 RESID 107 (S): C 174.800 174.800 174.851 -0.051 RESID 107 (S): CA 60.400 60.400 59.055 1.345 RESID 107 (S): CB 64.000 64.000 64.617 -0.617 RESID 107 (S): H 8.160 8.160 7.682 0.478 RESID 108 (N): N 116.400 116.400 120.719 -4.319 RESID 108 (N): HA 5.290 5.290 4.878 0.412 RESID 108 (N): CA 51.100 51.100 52.314 -1.214 RESID 108 (N): CB 40.200 40.200 39.009 1.191 RESID 108 (N): H 7.700 7.700 7.904 -0.204 RESID 109 (P): HA 4.770 4.770 4.353 0.417 RESID 109 (P): CA 65.800 65.800 65.016 0.784 RESID 109 (P): CB 32.200 32.200 31.738 0.462 RESID 110 (V): N 119.100 119.100 117.061 2.039 RESID 110 (V): HA 4.050 4.050 3.853 0.197 RESID 110 (V): C 175.200 175.200 176.420 -1.220 RESID 110 (V): CA 64.600 64.600 63.820 0.780 RESID 110 (V): CB 31.200 31.200 31.370 -0.170 RESID 110 (V): H 8.280 8.280 7.976 0.304 RESID 111 (L): N 115.200 115.200 113.081 2.119 RESID 111 (L): CA 55.400 55.400 55.652 -0.252 RESID 111 (L): CB 44.200 44.200 41.708 2.492 RESID 111 (L): H 8.420 8.420 7.287 1.133 RESID 112 (M): N 118.900 118.900 118.453 0.447 RESID 112 (M): HA 4.060 4.060 4.196 -0.136 RESID 112 (M): CA 56.500 56.500 56.492 0.008 RESID 112 (M): CB 35.600 35.600 31.644 3.956 RESID 112 (M): H 7.940 7.940 7.716 0.224 RESID 113 (N): N 125.800 125.800 120.639 5.161 RESID 113 (N): HA 4.640 4.640 4.754 -0.114 RESID 113 (N): C 170.700 170.700 176.338 -5.638 RESID 113 (N): CA 52.200 52.200 52.748 -0.548 RESID 113 (N): CB 36.900 36.900 38.880 -1.980 RESID 113 (N): H 9.140 9.140 8.230 0.910 RESID 114 (R): N 113.200 113.200 120.321 -7.121 RESID 114 (R): CA 53.800 53.800 59.093 -5.293 RESID 114 (R): CB 30.800 30.800 29.277 1.523 RESID 114 (R): H 7.970 7.970 8.298 -0.328 RESID 115 (P): HA 4.820 4.820 4.643 0.177 RESID 115 (P): C 175.400 175.400 175.937 -0.537 RESID 115 (P): CA 62.600 62.600 62.867 -0.267 RESID 115 (P): CB 33.400 33.400 31.131 2.269 RESID 116 (V): N 124.500 124.500 127.095 -2.595 RESID 116 (V): HA 5.080 5.080 4.371 0.709 RESID 116 (V): C 174.500 174.500 173.867 0.633 RESID 116 (V): CA 62.500 62.500 61.474 1.026 RESID 116 (V): CB 33.000 33.000 35.883 -2.883 RESID 116 (V): H 7.840 7.840 8.943 -1.103 RESID 117 (V): N 128.000 128.000 127.253 0.747 RESID 117 (V): HA 4.780 4.780 4.330 0.450 RESID 117 (V): CA 61.000 61.000 59.542 1.458 RESID 117 (V): CB 34.800 34.800 34.166 0.634 RESID 117 (V): H 8.670 8.670 9.089 -0.419 RESID 118 (V): N 125.700 125.700 129.571 -3.871 RESID 118 (V): C 175.700 175.700 174.393 1.307 RESID 118 (V): CA 61.200 61.200 61.569 -0.369 RESID 118 (V): CB 35.000 35.000 32.959 2.042 RESID 118 (V): H 9.110 9.110 8.964 0.146 RESID 119 (T): N 118.500 118.500 118.652 -0.152 RESID 119 (T): HA 5.490 5.490 4.945 0.545 RESID 119 (T): CA 58.800 58.800 58.624 0.176 RESID 119 (T): CB 69.800 69.800 70.670 -0.870 RESID 119 (T): H 9.370 9.370 8.740 0.630 RESID 120 (P): HA 4.480 4.480 4.471 0.009 RESID 120 (P): C 177.800 177.800 176.902 0.898 RESID 120 (P): CA 65.100 65.100 64.284 0.816 RESID 120 (P): CB 32.300 32.300 31.654 0.646 RESID 121 (K): N 113.600 113.600 116.829 -3.229 RESID 121 (K): HA 4.260 4.260 4.465 -0.205 RESID 121 (K): C 176.400 176.400 176.254 0.146 RESID 121 (K): CA 57.200 57.200 56.033 1.167 RESID 121 (K): CB 33.800 33.800 33.582 0.218 RESID 121 (K): H 8.360 8.360 8.097 0.263 RESID 122 (G): N 108.400 108.400 107.104 1.296 RESID 122 (G): C 169.500 169.500 172.370 -2.870 RESID 122 (G): CA 45.100 45.100 45.167 -0.068 RESID 122 (G): H 7.900 7.900 7.526 0.374 RESID 123 (V): N 117.100 117.100 119.831 -2.731 RESID 123 (V): HA 5.460 5.460 4.968 0.492 RESID 123 (V): C 176.100 176.100 174.662 1.438 RESID 123 (V): CA 60.000 60.000 61.218 -1.218 RESID 123 (V): CB 34.800 34.800 35.569 -0.769 RESID 123 (V): H 8.080 8.080 8.474 -0.394 RESID 124 (R): N 122.300 122.300 122.420 -0.120 RESID 124 (R): HA 4.660 4.660 4.555 0.105 RESID 124 (R): C 174.800 174.800 173.655 1.145 RESID 124 (R): CA 54.400 54.400 54.022 0.378 RESID 124 (R): CB 35.900 35.900 34.909 0.991 RESID 124 (R): H 8.510 8.510 8.504 0.006 RESID 125 (L): N 125.500 125.500 122.402 3.098 RESID 125 (L): HA 4.600 4.600 4.266 0.334 RESID 125 (L): C 176.500 176.500 178.420 -1.920 RESID 125 (L): CA 54.700 54.700 56.291 -1.591 RESID 125 (L): CB 40.900 40.900 42.418 -1.518 RESID 125 (L): H 8.860 8.860 8.711 0.149 RESID 126 (C): N 129.700 129.700 124.267 5.433 RESID 126 (C): HA 4.490 4.490 4.205 0.285 RESID 126 (C): C 172.000 172.000 174.180 -2.180 RESID 126 (C): CA 59.900 59.900 59.519 0.381 RESID 126 (C): CB 27.300 27.300 26.972 0.328 RESID 126 (C): H 8.540 8.540 8.813 -0.273 RESID 127 (R): N 117.500 117.500 119.216 -1.716 RESID 127 (R): HA 4.190 4.190 4.665 -0.475 RESID 127 (R): CA 53.200 53.200 53.514 -0.314 RESID 127 (R): CB 33.400 33.400 31.588 1.812 RESID 127 (R): H 6.930 6.930 7.122 -0.192 RESID 128 (P): C 177.100 177.100 176.939 0.161 RESID 128 (P): CA 63.200 63.200 62.553 0.647 RESID 128 (P): CB 35.300 35.300 32.887 2.413 RESID 129 (A): N 124.000 124.000 120.796 3.204 RESID 129 (A): HA 3.850 3.850 4.043 -0.193 RESID 129 (A): C 177.700 177.700 180.034 -2.334 RESID 129 (A): CA 55.200 55.200 54.986 0.214 RESID 129 (A): CB 19.900 19.900 18.457 1.442 RESID 129 (A): H 9.320 9.320 8.551 0.769 RESID 130 (E): N 111.600 111.600 117.157 -5.557 RESID 130 (E): HA 3.840 3.840 4.034 -0.194 RESID 130 (E): C 178.200 178.200 178.492 -0.292 RESID 130 (E): CA 60.500 60.500 59.267 1.232 RESID 130 (E): CB 28.100 28.100 29.428 -1.328 RESID 130 (E): H 9.490 9.490 8.773 0.717 RESID 131 (T): N 116.100 116.100 113.779 2.321 RESID 131 (T): HA 4.040 4.040 4.097 -0.057 RESID 131 (T): C 175.800 175.800 176.214 -0.414 RESID 131 (T): CA 65.600 65.600 65.511 0.089 RESID 131 (T): CB 69.800 69.800 68.497 1.303 RESID 131 (T): H 7.940 7.940 7.792 0.148 RESID 132 (V): N 119.200 119.200 122.216 -3.016 RESID 132 (V): HA 3.880 3.880 3.624 0.256 RESID 132 (V): C 176.500 176.500 177.244 -0.744 RESID 132 (V): CA 64.100 64.100 65.845 -1.745 RESID 132 (V): CB 32.400 32.400 31.505 0.895 RESID 132 (V): H 8.130 8.130 7.663 0.467 RESID 133 (Q): N 118.500 118.500 118.253 0.247 RESID 133 (Q): HA 3.850 3.850 4.086 -0.236 RESID 133 (Q): C 178.500 178.500 177.561 0.939 RESID 133 (Q): CA 58.800 58.800 58.433 0.367 RESID 133 (Q): CB 28.000 28.000 28.272 -0.272 RESID 133 (Q): H 7.690 7.690 8.158 -0.468 RESID 134 (E): N 115.200 115.200 119.401 -4.201 RESID 134 (E): HA 4.140 4.140 4.178 -0.038 RESID 134 (E): C 177.000 177.000 178.072 -1.072 RESID 134 (E): CA 57.800 57.800 57.731 0.069 RESID 134 (E): CB 29.900 29.900 30.017 -0.117 RESID 134 (E): H 7.620 7.620 7.761 -0.141 RESID 135 (L): N 115.600 115.600 119.996 -4.396 RESID 135 (L): HA 4.220 4.220 4.226 -0.006 RESID 135 (L): C 176.100 176.100 177.056 -0.956 RESID 135 (L): CA 53.800 53.800 56.575 -2.775 RESID 135 (L): CB 43.300 43.300 42.995 0.305 RESID 135 (L): H 7.740 7.740 7.658 0.082 N HA C CA CB H RESID 10 (G): 0.660 ----- 0.377 0.094 ----- -0.054 RESID 11 (T): -3.691 0.028 ----- -2.212 0.751 0.353 RESID 12 (L): -0.317 -0.291 2.627 1.302 -1.830 -0.417 RESID 13 (E): -2.018 -0.967 2.185 1.680 -2.493 -0.400 RESID 14 (A): 1.483 -0.289 2.483 1.239 -1.638 -0.116 RESID 15 (Q): -0.647 -0.490 1.761 0.249 -0.590 -0.091 RESID 16 (T): -1.344 0.002 1.277 0.130 -0.288 -0.178 RESID 17 (Q): 0.390 ----- 0.053 -1.053 0.659 0.061 RESID 18 (G): -3.241 ----- ----- 0.713 ----- -0.051 RESID 19 (P): ----- -0.031 0.191 1.296 -0.204 ----- RESID 20 (G): 2.272 ----- -0.441 0.361 ----- 0.146 RESID 21 (S): -2.955 -0.012 -0.331 0.412 0.743 -0.142 RESID 22 (M): 1.427 -0.034 -0.069 -1.281 0.610 0.510 RESID 23 (D): -0.451 -0.285 ----- 0.890 0.548 -0.480 RESID 24 (V): 8.266 0.316 0.574 0.928 0.230 0.491 RESID 25 (T): 3.783 0.420 -0.559 0.768 0.346 0.639 RESID 26 (I): -0.142 0.914 -1.957 -0.434 2.127 0.011 RESID 27 (Y): 6.785 -0.280 ----- 2.724 -2.046 0.143 RESID 29 (N): ----- ----- ----- ----- 3.105 ----- RESID 30 (P): ----- 0.518 1.138 1.339 0.590 ----- RESID 31 (V): -10.613 -0.149 -0.378 1.490 -3.973 -0.907 RESID 32 (C): 0.289 0.260 ----- -1.560 2.594 -1.155 RESID 33 (G): ----- ----- 1.713 0.921 ----- ----- RESID 34 (T): 6.244 0.262 -0.791 1.576 0.292 1.062 RESID 35 (S): 5.726 ----- 1.226 2.042 0.752 1.303 RESID 36 (R): -6.294 -0.132 0.449 2.908 1.495 0.944 RESID 37 (K): 1.097 -0.041 0.738 0.855 0.695 0.196 RESID 38 (V): -0.125 -0.037 -0.117 1.164 0.153 0.672 RESID 39 (L): 0.889 ----- -0.873 0.342 1.124 -0.067 RESID 40 (G): -3.708 ----- -0.045 0.248 ----- 0.080 RESID 41 (M): 0.607 -0.072 0.401 1.501 1.565 0.347 RESID 42 (I): 1.341 -0.035 -0.572 0.934 1.690 0.131 RESID 43 (R): -2.877 ----- 3.334 -0.215 -0.863 -0.498 RESID 44 (E): 4.636 -0.121 -0.620 0.618 0.021 0.537 RESID 45 (A): -0.774 0.258 -0.796 -0.391 -1.207 -0.483 RESID 46 (G): 0.415 ----- 0.053 0.622 ----- 0.322 RESID 47 (I): 1.274 -0.243 -0.479 0.618 0.741 -0.470 RESID 48 (E): 1.541 0.459 ----- -1.440 -1.009 -0.242 RESID 49 (P): ----- -0.032 -0.948 -0.492 0.023 ----- RESID 50 (H): -0.734 -0.152 -0.707 1.221 -2.169 0.777 RESID 51 (V): 3.616 -0.147 0.905 -0.329 0.234 0.039 RESID 52 (I): 1.346 -0.205 1.342 0.273 -1.873 0.169 RESID 53 (E): 0.897 0.788 -1.161 -0.524 -1.101 0.459 RESID 54 (Y): -2.005 0.597 -0.664 -3.085 -2.409 0.251 RESID 55 (M): -2.372 ----- ----- ----- ----- -0.072 RESID 56 (K): ----- ----- 0.588 -1.090 -3.316 ----- RESID 57 (T): 2.871 0.566 ----- ----- 2.763 0.243 RESID 58 (P): ----- 0.201 1.722 0.034 0.121 ----- RESID 59 (L): 1.810 -0.264 ----- ----- 0.004 0.664 RESID 60 (P): ----- -0.215 0.745 -0.088 -0.373 ----- RESID 61 (R): 5.005 -0.160 0.072 0.852 0.975 0.213 RESID 62 (D): -5.369 -0.138 0.962 -0.382 -0.650 0.100 RESID 63 (M): 0.907 0.195 -1.091 0.031 0.401 -0.154 RESID 64 (L): -0.724 -0.181 -0.825 0.188 -0.260 -0.539 RESID 65 (V): -2.747 -0.140 1.051 0.956 0.210 -0.509 RESID 66 (E): 0.091 0.278 -0.475 -0.733 -0.543 -0.422 RESID 67 (L): 0.466 -0.128 0.974 0.178 -0.456 0.612 RESID 68 (L): 1.056 -0.360 0.897 0.572 0.064 -0.048 RESID 69 (R): 1.430 -0.287 2.029 1.259 0.322 -0.080 RESID 70 (Q): 0.703 -0.088 1.965 1.106 0.738 0.721 RESID 71 (M): -1.213 0.052 -1.400 -0.246 3.239 0.420 RESID 72 (A): 2.485 -0.499 -0.319 0.802 -5.157 0.618 RESID 73 (I): -8.360 ----- -0.385 -0.024 2.583 -0.661 RESID 74 (S): -1.063 0.283 ----- -2.895 0.284 -0.222 RESID 75 (P): ----- 0.406 0.495 0.880 0.052 ----- RESID 76 (R): -4.527 ----- 1.914 1.400 -1.009 0.222 RESID 77 (A): 0.924 -0.326 1.733 2.652 -0.952 0.112 RESID 78 (L): -1.052 -0.180 -1.246 -2.128 0.590 0.344 RESID 79 (L): -2.302 0.689 2.020 0.183 5.182 -0.319 RESID 80 (R): -0.438 0.187 -2.451 -0.576 -0.188 0.668 RESID 81 (A): 1.094 -1.752 -0.706 -2.172 -0.372 -1.264 RESID 82 (K): -2.379 0.215 -0.448 -2.105 -0.642 -0.232 RESID 83 (E): -0.891 -0.156 ----- 1.144 1.349 -0.631 RESID 84 (A): ----- 0.296 1.539 -0.145 -1.049 ----- RESID 85 (R): -2.900 0.076 0.072 -1.930 0.454 1.125 RESID 86 (Y): -2.231 -0.273 -0.679 -0.333 0.382 -1.432 RESID 87 (A): 0.791 0.788 1.600 0.384 0.476 -0.567 RESID 88 (E): -0.556 -0.018 0.303 0.438 0.968 0.068 RESID 89 (L): -2.089 0.071 -0.554 -1.046 0.494 -0.492 RESID 90 (G): 2.233 ----- 1.080 1.419 ----- -0.033 RESID 91 (L): -6.726 -0.258 ----- -1.647 -1.881 -0.389 RESID 92 (D): 3.202 -0.020 -1.034 0.035 0.550 0.746 RESID 93 (D): -0.988 -0.025 -0.892 -1.680 0.616 -0.704 RESID 94 (P): ----- 0.018 0.754 -0.314 0.267 ----- RESID 95 (A): 2.320 0.001 0.822 0.179 0.619 0.579 RESID 96 (L): -2.159 -0.182 0.744 0.181 -0.226 -0.421 RESID 97 (S): 6.955 -0.375 -0.083 0.009 -1.119 0.502 RESID 98 (D): -0.029 -0.106 0.185 0.221 -0.604 0.222 RESID 99 (E): -3.999 -0.253 -1.858 0.398 0.064 -0.618 RESID 100 (V): 1.525 -0.029 1.196 0.221 -0.175 -0.351 RESID 101 (L): -0.638 -0.087 ----- 0.160 0.660 -0.272 RESID 102 (I): -0.997 -0.124 -0.145 0.238 0.903 -0.315 RESID 103 (D): -2.002 0.051 0.855 0.401 -0.491 -0.000 RESID 104 (A): -0.162 -0.080 0.264 0.594 -0.798 0.301 RESID 105 (M): -3.465 -0.186 -1.801 0.449 2.392 -0.238 RESID 106 (I): 2.140 0.139 0.545 -1.304 0.402 -0.893 RESID 107 (S): -1.765 -0.109 -0.051 1.345 -0.617 0.478 RESID 108 (N): -4.319 0.412 ----- -1.214 1.191 -0.204 RESID 109 (P): ----- 0.417 ----- 0.784 0.462 ----- RESID 110 (V): 2.039 0.197 -1.220 0.780 -0.170 0.304 RESID 111 (L): 2.119 ----- ----- -0.252 2.492 1.133 RESID 112 (M): 0.447 -0.136 ----- 0.008 3.956 0.224 RESID 113 (N): 5.161 -0.114 -5.638 -0.548 -1.980 0.910 RESID 114 (R): -7.121 ----- ----- -5.293 1.523 -0.328 RESID 115 (P): ----- 0.177 -0.537 -0.267 2.269 ----- RESID 116 (V): -2.595 0.709 0.633 1.026 -2.883 -1.103 RESID 117 (V): 0.747 0.450 ----- 1.458 0.634 -0.419 RESID 118 (V): -3.871 ----- 1.307 -0.369 2.042 0.146 RESID 119 (T): -0.152 0.545 ----- 0.176 -0.870 0.630 RESID 120 (P): ----- 0.009 0.898 0.816 0.646 ----- RESID 121 (K): -3.229 -0.205 0.146 1.167 0.218 0.263 RESID 122 (G): 1.296 ----- -2.870 -0.068 ----- 0.374 RESID 123 (V): -2.731 0.492 1.438 -1.218 -0.769 -0.394 RESID 124 (R): -0.120 0.105 1.145 0.378 0.991 0.006 RESID 125 (L): 3.098 0.334 -1.920 -1.591 -1.518 0.149 RESID 126 (C): 5.433 0.285 -2.180 0.381 0.328 -0.273 RESID 127 (R): -1.716 -0.475 ----- -0.314 1.812 -0.192 RESID 128 (P): ----- ----- 0.161 0.647 2.413 ----- RESID 129 (A): 3.204 -0.193 -2.334 0.214 1.442 0.769 RESID 130 (E): -5.557 -0.194 -0.292 1.232 -1.328 0.717 RESID 131 (T): 2.321 -0.057 -0.414 0.089 1.303 0.148 RESID 132 (V): -3.016 0.256 -0.744 -1.745 0.895 0.467 RESID 133 (Q): 0.247 -0.236 0.939 0.367 -0.272 -0.468 RESID 134 (E): -4.201 -0.038 -1.072 0.069 -0.117 -0.141 RESID 135 (L): -4.396 -0.006 -0.956 -2.775 0.305 0.082 DATA CS_STAT_INFO N RMS: 3.214 ppm Count: 110 Average Difference: 0.273 +/- 3.217 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 118 Average Difference: -0.032 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 1.332 ppm Count: 104 Average Difference: -0.104 +/- 1.334 ppm DATA CS_STAT_INFO CA RMS: 1.219 ppm Count: 122 Average Difference: -0.085 +/- 1.221 ppm DATA CS_STAT_INFO CB RMS: 1.530 ppm Count: 117 Average Difference: -0.148 +/- 1.529 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 110 Average Difference: -0.034 +/- 0.527 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 9 (M): C 176.700 176.700 177.008 -0.308 RESID 9 (M): CA 55.600 55.600 54.400 1.200 RESID 9 (M): CB 32.700 32.700 33.614 -0.914 RESID 10 (G): N 109.800 109.800 112.795 -2.995 RESID 10 (G): C 174.400 174.400 175.166 -0.766 RESID 10 (G): CA 45.300 45.300 46.284 -0.984 RESID 10 (G): H 8.480 8.480 8.623 -0.143 RESID 11 (T): N 113.500 113.500 112.919 0.581 RESID 11 (T): HA 4.330 4.330 4.398 -0.068 RESID 11 (T): CA 62.100 62.100 61.673 0.427 RESID 11 (T): CB 69.900 69.900 70.566 -0.666 RESID 11 (T): H 8.080 8.080 7.731 0.349 RESID 12 (L): N 123.900 123.900 124.211 -0.311 RESID 12 (L): HA 4.310 4.310 4.617 -0.307 RESID 12 (L): C 177.700 177.700 176.878 0.822 RESID 12 (L): CA 55.800 55.800 54.959 0.841 RESID 12 (L): CB 42.200 42.200 43.801 -1.601 RESID 12 (L): H 8.390 8.390 8.320 0.070 RESID 13 (E): N 121.300 121.300 124.532 -3.232 RESID 13 (E): HA 4.200 4.200 4.449 -0.249 RESID 13 (E): C 176.500 176.500 175.214 1.286 RESID 13 (E): CA 57.100 57.100 56.088 1.012 RESID 13 (E): CB 29.900 29.900 28.914 0.986 RESID 13 (E): H 8.430 8.430 8.742 -0.312 RESID 14 (A): N 124.100 124.100 123.685 0.415 RESID 14 (A): HA 4.270 4.270 4.553 -0.283 RESID 14 (A): C 177.900 177.900 177.248 0.652 RESID 14 (A): CA 52.800 52.800 51.375 1.425 RESID 14 (A): CB 19.200 19.200 19.759 -0.559 RESID 14 (A): H 8.270 8.270 7.680 0.590 RESID 15 (Q): N 118.900 118.900 123.997 -5.097 RESID 15 (Q): HA 4.240 4.240 4.243 -0.003 RESID 15 (Q): C 176.500 176.500 175.638 0.862 RESID 15 (Q): CA 55.800 55.800 55.688 0.112 RESID 15 (Q): CB 29.400 29.400 29.072 0.328 RESID 15 (Q): H 8.360 8.360 8.382 -0.022 RESID 16 (T): N 114.900 114.900 117.703 -2.803 RESID 16 (T): HA 4.360 4.360 4.163 0.197 RESID 16 (T): C 174.600 174.600 174.363 0.237 RESID 16 (T): CA 61.900 61.900 62.869 -0.969 RESID 16 (T): CB 69.800 69.800 68.841 0.959 RESID 16 (T): H 8.190 8.190 8.363 -0.173 RESID 17 (Q): N 122.100 122.100 127.245 -5.145 RESID 17 (Q): C 176.100 176.100 174.428 1.672 RESID 17 (Q): CA 55.700 55.700 55.594 0.106 RESID 17 (Q): CB 29.700 29.700 31.381 -1.681 RESID 17 (Q): H 8.440 8.440 8.491 -0.051 RESID 18 (G): N 110.100 110.100 111.039 -0.939 RESID 18 (G): CA 44.700 44.700 44.417 0.283 RESID 18 (G): H 8.370 8.370 8.043 0.327 RESID 19 (P): HA 4.440 4.440 4.622 -0.182 RESID 19 (P): C 177.700 177.700 176.874 0.826 RESID 19 (P): CA 63.700 63.700 62.755 0.945 RESID 19 (P): CB 32.400 32.400 32.498 -0.097 RESID 20 (G): N 109.200 109.200 105.612 3.588 RESID 20 (G): C 174.400 174.400 174.126 0.274 RESID 20 (G): CA 45.400 45.400 44.897 0.503 RESID 20 (G): H 8.620 8.620 8.016 0.604 RESID 21 (S): N 115.000 115.000 113.047 1.953 RESID 21 (S): HA 4.420 4.420 4.138 0.282 RESID 21 (S): C 174.600 174.600 174.054 0.546 RESID 21 (S): CA 58.600 58.600 58.369 0.231 RESID 21 (S): CB 64.100 64.100 63.162 0.938 RESID 21 (S): H 8.180 8.180 8.275 -0.095 RESID 22 (M): N 121.500 121.500 120.442 1.058 RESID 22 (M): HA 4.440 4.440 4.226 0.214 RESID 22 (M): C 175.100 175.100 175.758 -0.658 RESID 22 (M): CA 55.600 55.600 56.134 -0.534 RESID 22 (M): CB 33.600 33.600 31.599 2.001 RESID 22 (M): H 8.340 8.340 7.919 0.421 RESID 23 (D): N 123.000 123.000 125.712 -2.712 RESID 23 (D): HA 4.610 4.610 4.805 -0.195 RESID 23 (D): CA 54.800 54.800 53.232 1.568 RESID 23 (D): CB 41.700 41.700 41.332 0.368 RESID 23 (D): H 8.170 8.170 8.421 -0.251 RESID 24 (V): N 123.200 123.200 120.388 2.812 RESID 24 (V): HA 5.040 5.040 4.632 0.408 RESID 24 (V): C 174.900 174.900 174.864 0.036 RESID 24 (V): CA 60.900 60.900 61.096 -0.196 RESID 24 (V): CB 35.100 35.100 35.219 -0.119 RESID 24 (V): H 8.210 8.210 8.004 0.206 RESID 25 (T): N 124.200 124.200 122.165 2.035 RESID 25 (T): HA 5.310 5.310 5.007 0.303 RESID 25 (T): C 172.300 172.300 172.956 -0.656 RESID 25 (T): CA 61.800 61.800 61.114 0.686 RESID 25 (T): CB 71.600 71.600 70.975 0.625 RESID 25 (T): H 9.170 9.170 8.781 0.389 RESID 26 (I): N 122.500 122.500 123.041 -0.541 RESID 26 (I): HA 5.270 5.270 4.446 0.824 RESID 26 (I): C 172.200 172.200 174.177 -1.977 RESID 26 (I): CA 57.700 57.700 58.298 -0.598 RESID 26 (I): CB 42.300 42.300 40.276 2.025 RESID 26 (I): H 8.910 8.910 8.877 0.033 RESID 27 (Y): N 129.400 129.400 122.798 6.602 RESID 27 (Y): HA 5.180 5.180 5.755 -0.575 RESID 27 (Y): CA 58.500 58.500 55.110 3.390 RESID 27 (Y): CB 37.100 37.100 39.360 -2.260 RESID 27 (Y): H 9.090 9.090 8.854 0.236 RESID 29 (N): CB 42.700 42.700 38.481 4.219 RESID 30 (P): HA 4.850 4.850 4.103 0.747 RESID 30 (P): C 177.000 177.000 175.655 1.345 RESID 30 (P): CA 64.200 64.200 62.978 1.222 RESID 30 (P): CB 32.700 32.700 30.130 2.570 RESID 31 (V): N 112.100 112.100 123.126 -11.026 RESID 31 (V): HA 4.160 4.160 4.163 -0.003 RESID 31 (V): C 175.000 175.000 175.813 -0.813 RESID 31 (V): CA 62.000 62.000 60.988 1.012 RESID 31 (V): CB 31.500 31.500 33.347 -1.847 RESID 31 (V): H 7.290 7.290 8.257 -0.967 RESID 32 (C): N 126.100 126.100 125.859 0.241 RESID 32 (C): HA 4.360 4.360 4.291 0.069 RESID 32 (C): CA 59.300 59.300 61.651 -2.351 RESID 32 (C): CB 31.200 31.200 27.975 3.225 RESID 32 (C): H 7.780 7.780 9.115 -1.335 RESID 33 (G): C 177.400 177.400 175.981 1.419 RESID 33 (G): CA 47.700 47.700 46.778 0.922 RESID 34 (T): N 123.700 123.700 116.187 7.513 RESID 34 (T): HA 4.250 4.250 4.040 0.210 RESID 34 (T): C 175.600 175.600 176.257 -0.657 RESID 34 (T): CA 67.600 67.600 66.050 1.550 RESID 34 (T): CB 68.700 68.700 69.141 -0.441 RESID 34 (T): H 9.110 9.110 8.188 0.922 RESID 35 (S): N 123.600 123.600 117.415 6.185 RESID 35 (S): C 177.900 177.900 176.413 1.487 RESID 35 (S): CA 63.800 63.800 61.854 1.946 RESID 35 (S): CB 63.800 63.800 63.080 0.720 RESID 35 (S): H 9.530 9.530 8.390 1.140 RESID 36 (R): N 113.400 113.400 121.519 -8.119 RESID 36 (R): HA 4.000 4.000 4.099 -0.099 RESID 36 (R): C 179.200 179.200 178.031 1.169 RESID 36 (R): CA 61.300 61.300 58.348 2.952 RESID 36 (R): CB 31.300 31.300 29.515 1.785 RESID 36 (R): H 8.740 8.740 8.271 0.469 RESID 37 (K): N 121.900 121.900 119.850 2.050 RESID 37 (K): HA 4.140 4.140 4.059 0.081 RESID 37 (K): C 179.400 179.400 178.967 0.433 RESID 37 (K): CA 59.700 59.700 59.199 0.501 RESID 37 (K): CB 32.600 32.600 31.709 0.891 RESID 37 (K): H 7.980 7.980 7.812 0.168 RESID 38 (V): N 120.900 120.900 119.603 1.297 RESID 38 (V): HA 3.620 3.620 3.668 -0.048 RESID 38 (V): C 177.300 177.300 177.989 -0.689 RESID 38 (V): CA 67.300 67.300 66.576 0.724 RESID 38 (V): CB 31.900 31.900 31.401 0.499 RESID 38 (V): H 8.670 8.670 8.043 0.627 RESID 39 (L): N 120.200 120.200 119.393 0.807 RESID 39 (L): C 178.300 178.300 179.294 -0.994 RESID 39 (L): CA 58.600 58.600 57.774 0.826 RESID 39 (L): CB 41.600 41.600 41.097 0.503 RESID 39 (L): H 8.300 8.300 8.198 0.102 RESID 40 (G): N 103.600 103.600 108.332 -4.732 RESID 40 (G): C 176.600 176.600 176.397 0.203 RESID 40 (G): CA 47.400 47.400 47.183 0.217 RESID 40 (G): H 8.050 8.050 8.379 -0.329 RESID 41 (M): N 122.300 122.300 121.267 1.033 RESID 41 (M): HA 4.030 4.030 4.233 -0.203 RESID 41 (M): C 179.200 179.200 178.895 0.305 RESID 41 (M): CA 59.900 59.900 57.693 2.207 RESID 41 (M): CB 33.600 33.600 32.058 1.542 RESID 41 (M): H 8.310 8.310 8.014 0.296 RESID 42 (I): N 120.600 120.600 119.602 0.998 RESID 42 (I): HA 3.540 3.540 3.677 -0.137 RESID 42 (I): C 177.600 177.600 177.699 -0.099 RESID 42 (I): CA 66.200 66.200 65.736 0.464 RESID 42 (I): CB 39.100 39.100 37.534 1.566 RESID 42 (I): H 8.260 8.260 8.300 -0.040 RESID 43 (R): N 117.200 117.200 120.191 -2.991 RESID 43 (R): C 182.100 182.100 178.395 3.705 RESID 43 (R): CA 59.100 59.100 58.994 0.106 RESID 43 (R): CB 29.400 29.400 30.119 -0.719 RESID 43 (R): H 7.810 7.810 8.480 -0.670 RESID 44 (E): N 122.200 122.200 119.225 2.975 RESID 44 (E): HA 4.050 4.050 4.216 -0.166 RESID 44 (E): C 177.600 177.600 177.813 -0.213 RESID 44 (E): CA 59.100 59.100 58.313 0.787 RESID 44 (E): CB 29.500 29.500 28.938 0.562 RESID 44 (E): H 8.670 8.670 8.208 0.462 RESID 45 (A): N 120.400 120.400 121.033 -0.633 RESID 45 (A): HA 4.420 4.420 4.150 0.270 RESID 45 (A): C 177.300 177.300 178.078 -0.778 RESID 45 (A): CA 52.500 52.500 52.659 -0.159 RESID 45 (A): CB 18.400 18.400 19.616 -1.216 RESID 45 (A): H 7.430 7.430 7.524 -0.094 RESID 46 (G): N 106.000 106.000 106.303 -0.303 RESID 46 (G): C 173.800 173.800 173.828 -0.028 RESID 46 (G): CA 45.300 45.300 44.656 0.644 RESID 46 (G): H 8.080 8.080 7.721 0.359 RESID 47 (I): N 121.500 121.500 119.422 2.078 RESID 47 (I): HA 4.100 4.100 4.529 -0.429 RESID 47 (I): C 174.100 174.100 174.005 0.095 RESID 47 (I): CA 59.700 59.700 58.674 1.026 RESID 47 (I): CB 41.100 41.100 40.832 0.268 RESID 47 (I): H 7.180 7.180 7.740 -0.560 RESID 48 (E): N 127.000 127.000 124.555 2.445 RESID 48 (E): HA 5.200 5.200 4.726 0.474 RESID 48 (E): CA 51.300 51.300 52.218 -0.918 RESID 48 (E): CB 29.400 29.400 31.289 -1.889 RESID 48 (E): H 8.440 8.440 8.732 -0.292 RESID 49 (P): HA 4.640 4.640 4.711 -0.071 RESID 49 (P): C 175.200 175.200 176.391 -1.191 RESID 49 (P): CA 61.900 61.900 62.461 -0.561 RESID 49 (P): CB 32.700 32.700 32.876 -0.176 RESID 50 (H): N 119.000 119.000 118.426 0.574 RESID 50 (H): HA 4.700 4.700 4.826 -0.126 RESID 50 (H): C 174.200 174.200 174.811 -0.611 RESID 50 (H): CA 55.400 55.400 54.807 0.593 RESID 50 (H): CB 29.100 29.100 32.231 -3.131 RESID 50 (H): H 9.160 9.160 8.404 0.756 RESID 51 (V): N 128.400 128.400 124.037 4.363 RESID 51 (V): HA 4.240 4.240 4.375 -0.135 RESID 51 (V): C 175.600 175.600 174.611 0.989 RESID 51 (V): CA 62.200 62.200 62.635 -0.435 RESID 51 (V): CB 32.200 32.200 31.733 0.467 RESID 51 (V): H 8.760 8.760 8.822 -0.062 RESID 52 (I): N 129.400 129.400 127.376 2.024 RESID 52 (I): HA 4.220 4.220 4.573 -0.353 RESID 52 (I): C 176.500 176.500 174.645 1.855 RESID 52 (I): CA 60.300 60.300 60.384 -0.084 RESID 52 (I): CB 38.200 38.200 41.583 -3.383 RESID 52 (I): H 9.000 9.000 8.699 0.301 RESID 53 (E): N 129.900 129.900 126.507 3.393 RESID 53 (E): HA 5.130 5.130 4.443 0.687 RESID 53 (E): C 174.200 174.200 175.171 -0.971 RESID 53 (E): CA 55.900 55.900 56.055 -0.155 RESID 53 (E): CB 28.300 28.300 29.056 -0.756 RESID 53 (E): H 9.180 9.180 8.594 0.586 RESID 54 (Y): N 124.200 124.200 125.685 -1.485 RESID 54 (Y): HA 5.200 5.200 4.587 0.613 RESID 54 (Y): C 174.200 174.200 174.233 -0.033 RESID 54 (Y): CA 54.100 54.100 57.870 -3.770 RESID 54 (Y): CB 38.000 38.000 39.895 -1.895 RESID 54 (Y): H 8.460 8.460 8.346 0.114 RESID 55 (M): N 121.900 121.900 123.011 -1.111 RESID 55 (M): H 7.660 7.660 8.390 -0.730 RESID 56 (K): C 176.700 176.700 175.203 1.497 RESID 56 (K): CA 56.900 56.900 56.613 0.287 RESID 56 (K): CB 29.200 29.200 33.589 -4.389 RESID 57 (T): N 114.700 114.700 116.315 -1.615 RESID 57 (T): HA 4.720 4.720 4.281 0.439 RESID 57 (T): CB 70.500 70.500 67.842 2.658 RESID 57 (T): H 7.940 7.940 8.207 -0.267 RESID 58 (P): HA 4.700 4.700 4.533 0.167 RESID 58 (P): C 177.400 177.400 175.713 1.687 RESID 58 (P): CA 62.800 62.800 62.503 0.297 RESID 58 (P): CB 32.600 32.600 32.487 0.113 RESID 59 (L): N 125.300 125.300 121.141 4.159 RESID 59 (L): HA 4.580 4.580 4.744 -0.164 RESID 59 (L): CB 42.300 42.300 41.097 1.203 RESID 59 (L): H 8.760 8.760 8.208 0.552 RESID 60 (P): HA 4.510 4.510 4.670 -0.160 RESID 60 (P): C 178.400 178.400 177.769 0.631 RESID 60 (P): CA 62.100 62.100 62.197 -0.097 RESID 60 (P): CB 32.300 32.300 32.472 -0.172 RESID 61 (R): N 125.800 125.800 120.394 5.406 RESID 61 (R): HA 3.700 3.700 3.842 -0.142 RESID 61 (R): C 177.800 177.800 177.789 0.011 RESID 61 (R): CA 60.800 60.800 59.864 0.936 RESID 61 (R): CB 30.400 30.400 29.379 1.021 RESID 61 (R): H 8.980 8.980 8.748 0.232 RESID 62 (D): N 113.300 113.300 120.387 -7.087 RESID 62 (D): HA 4.240 4.240 4.394 -0.154 RESID 62 (D): C 179.100 179.100 178.534 0.566 RESID 62 (D): CA 57.000 57.000 57.014 -0.014 RESID 62 (D): CB 39.700 39.700 40.365 -0.665 RESID 62 (D): H 8.820 8.820 8.405 0.415 RESID 63 (M): N 118.800 118.800 117.666 1.134 RESID 63 (M): HA 4.460 4.460 4.141 0.319 RESID 63 (M): C 177.700 177.700 178.589 -0.889 RESID 63 (M): CA 57.200 57.200 58.245 -1.045 RESID 63 (M): CB 32.500 32.500 31.783 0.717 RESID 63 (M): H 7.340 7.340 8.132 -0.792 RESID 64 (L): N 121.000 121.000 120.173 0.827 RESID 64 (L): HA 3.960 3.960 4.086 -0.126 RESID 64 (L): C 178.000 178.000 178.811 -0.811 RESID 64 (L): CA 58.300 58.300 58.182 0.118 RESID 64 (L): CB 41.400 41.400 41.501 -0.101 RESID 64 (L): H 7.570 7.570 7.966 -0.396 RESID 65 (V): N 117.200 117.200 119.966 -2.766 RESID 65 (V): HA 3.430 3.430 3.533 -0.103 RESID 65 (V): C 178.500 178.500 177.902 0.598 RESID 65 (V): CA 67.600 67.600 67.599 0.001 RESID 65 (V): CB 32.000 32.000 31.420 0.580 RESID 65 (V): H 8.250 8.250 8.090 0.160 RESID 66 (E): N 120.200 120.200 120.035 0.165 RESID 66 (E): HA 4.340 4.340 4.061 0.279 RESID 66 (E): C 178.500 178.500 179.192 -0.692 RESID 66 (E): CA 58.700 58.700 59.393 -0.693 RESID 66 (E): CB 29.200 29.200 29.820 -0.620 RESID 66 (E): H 7.510 7.510 7.900 -0.390 RESID 67 (L): N 121.100 121.100 120.842 0.258 RESID 67 (L): HA 3.990 3.990 4.115 -0.125 RESID 67 (L): C 179.400 179.400 178.412 0.988 RESID 67 (L): CA 58.400 58.400 58.157 0.243 RESID 67 (L): CB 41.800 41.800 42.160 -0.360 RESID 67 (L): H 8.480 8.480 7.972 0.508 RESID 68 (L): N 118.500 118.500 118.153 0.347 RESID 68 (L): HA 3.780 3.780 4.111 -0.331 RESID 68 (L): C 179.100 179.100 178.454 0.646 RESID 68 (L): CA 58.700 58.700 58.192 0.508 RESID 68 (L): CB 41.400 41.400 41.253 0.147 RESID 68 (L): H 8.250 8.250 8.341 -0.091 RESID 69 (R): N 119.200 119.200 118.218 0.982 RESID 69 (R): HA 4.050 4.050 4.318 -0.268 RESID 69 (R): C 180.400 180.400 178.272 2.128 RESID 69 (R): CA 59.500 59.500 58.336 1.164 RESID 69 (R): CB 30.100 30.100 29.872 0.228 RESID 69 (R): H 7.950 7.950 8.185 -0.235 RESID 70 (Q): N 118.500 118.500 117.567 0.933 RESID 70 (Q): HA 4.030 4.030 4.127 -0.097 RESID 70 (Q): C 179.900 179.900 178.127 1.773 RESID 70 (Q): CA 58.900 58.900 57.702 1.198 RESID 70 (Q): CB 29.400 29.400 28.672 0.728 RESID 70 (Q): H 8.450 8.450 7.742 0.708 RESID 71 (M): N 117.500 117.500 117.836 -0.336 RESID 71 (M): HA 4.140 4.140 4.123 0.017 RESID 71 (M): C 175.200 175.200 176.963 -1.763 RESID 71 (M): CA 58.200 58.200 58.141 0.059 RESID 71 (M): CB 36.200 36.200 33.113 3.087 RESID 71 (M): H 8.380 8.380 7.874 0.506 RESID 72 (A): N 120.400 120.400 117.403 2.997 RESID 72 (A): HA 4.030 4.030 4.456 -0.426 RESID 72 (A): C 176.600 176.600 176.897 -0.297 RESID 72 (A): CA 52.800 52.800 52.284 0.516 RESID 72 (A): CB 16.500 16.500 21.244 -4.744 RESID 72 (A): H 8.100 8.100 7.638 0.462 RESID 73 (I): N 108.600 108.600 115.464 -6.864 RESID 73 (I): C 174.700 174.700 174.517 0.183 RESID 73 (I): CA 58.900 58.900 58.754 0.146 RESID 73 (I): CB 41.600 41.600 39.258 2.341 RESID 73 (I): H 7.240 7.240 7.954 -0.714 RESID 74 (S): N 116.500 116.500 117.892 -1.392 RESID 74 (S): HA 4.780 4.780 4.507 0.273 RESID 74 (S): CA 55.900 55.900 59.214 -3.314 RESID 74 (S): CB 63.500 63.500 63.208 0.292 RESID 74 (S): H 8.290 8.290 8.585 -0.295 RESID 75 (P): HA 4.760 4.760 4.350 0.410 RESID 75 (P): C 178.200 178.200 177.847 0.353 RESID 75 (P): CA 65.600 65.600 64.365 1.235 RESID 75 (P): CB 32.100 32.100 31.814 0.286 RESID 76 (R): N 114.400 114.400 118.224 -3.824 RESID 76 (R): C 178.100 178.100 175.796 2.304 RESID 76 (R): CA 60.000 60.000 58.707 1.293 RESID 76 (R): CB 29.400 29.400 29.433 -0.033 RESID 76 (R): H 8.340 8.340 8.509 -0.169 RESID 77 (A): N 119.400 119.400 119.493 -0.093 RESID 77 (A): HA 4.230 4.230 4.510 -0.280 RESID 77 (A): C 178.100 178.100 176.426 1.674 RESID 77 (A): CA 53.800 53.800 51.074 2.726 RESID 77 (A): CB 18.600 18.600 18.874 -0.274 RESID 77 (A): H 7.720 7.720 7.513 0.207 RESID 78 (L): N 119.400 119.400 119.867 -0.467 RESID 78 (L): HA 4.380 4.380 4.372 0.008 RESID 78 (L): C 174.800 174.800 176.792 -1.992 RESID 78 (L): CA 52.900 52.900 55.118 -2.218 RESID 78 (L): CB 44.100 44.100 43.722 0.378 RESID 78 (L): H 7.610 7.610 7.297 0.313 RESID 79 (L): N 118.700 118.700 121.083 -2.383 RESID 79 (L): HA 4.650 4.650 3.948 0.702 RESID 79 (L): C 178.900 178.900 176.767 2.133 RESID 79 (L): CA 55.100 55.100 54.953 0.147 RESID 79 (L): CB 44.600 44.600 39.085 5.515 RESID 79 (L): H 7.220 7.220 7.821 -0.601 RESID 80 (R): N 124.000 124.000 124.080 -0.080 RESID 80 (R): HA 4.220 4.220 4.042 0.178 RESID 80 (R): C 174.800 174.800 176.937 -2.137 RESID 80 (R): CA 56.200 56.200 56.457 -0.257 RESID 80 (R): CB 30.700 30.700 30.540 0.160 RESID 80 (R): H 8.780 8.780 8.003 0.777 RESID 81 (A): N 124.400 124.400 122.300 2.100 RESID 81 (A): HA 2.490 2.490 4.242 -1.752 RESID 81 (A): C 177.600 177.600 178.245 -0.645 RESID 81 (A): CA 52.700 52.700 54.831 -2.131 RESID 81 (A): CB 18.600 18.600 19.022 -0.422 RESID 81 (A): H 7.420 7.420 8.684 -1.264 RESID 82 (K): N 114.500 114.500 119.137 -4.637 RESID 82 (K): HA 4.250 4.250 4.015 0.235 RESID 82 (K): C 177.700 177.700 178.596 -0.896 RESID 82 (K): CA 55.800 55.800 58.801 -3.002 RESID 82 (K): CB 31.400 31.400 32.299 -0.899 RESID 82 (K): H 8.190 8.190 7.929 0.261 RESID 83 (E): N 118.700 118.700 119.348 -0.648 RESID 83 (E): HA 4.200 4.200 4.362 -0.162 RESID 83 (E): CA 55.800 55.800 55.008 0.792 RESID 83 (E): CB 29.300 29.300 27.280 2.020 RESID 83 (E): H 7.120 7.120 8.268 -1.148 RESID 84 (A): HA 4.210 4.210 3.905 0.305 RESID 84 (A): C 180.900 180.900 179.066 1.834 RESID 84 (A): CA 55.700 55.700 55.773 -0.073 RESID 84 (A): CB 17.800 17.800 18.740 -0.940 RESID 85 (R): N 115.800 115.800 118.715 -2.915 RESID 85 (R): HA 4.060 4.060 3.969 0.091 RESID 85 (R): C 178.200 178.200 178.324 -0.124 RESID 85 (R): CA 56.900 56.900 58.911 -2.011 RESID 85 (R): CB 29.900 29.900 29.584 0.316 RESID 85 (R): H 9.280 9.280 8.198 1.082 RESID 86 (Y): N 118.300 118.300 120.352 -2.052 RESID 86 (Y): HA 3.840 3.840 4.074 -0.234 RESID 86 (Y): C 176.500 176.500 176.606 -0.106 RESID 86 (Y): CA 61.200 61.200 61.588 -0.388 RESID 86 (Y): CB 38.200 38.200 37.638 0.562 RESID 86 (Y): H 7.270 7.270 8.696 -1.426 RESID 87 (A): N 120.500 120.500 119.746 0.754 RESID 87 (A): HA 4.340 4.340 3.598 0.742 RESID 87 (A): C 181.900 181.900 180.295 1.605 RESID 87 (A): CA 54.400 54.400 53.933 0.467 RESID 87 (A): CB 18.400 18.400 17.922 0.478 RESID 87 (A): H 7.110 7.110 7.657 -0.547 RESID 88 (E): N 119.500 119.500 120.073 -0.573 RESID 88 (E): HA 3.980 3.980 4.017 -0.037 RESID 88 (E): C 178.800 178.800 178.484 0.316 RESID 88 (E): CA 59.300 59.300 58.716 0.584 RESID 88 (E): CB 30.500 30.500 29.464 1.036 RESID 88 (E): H 8.240 8.240 8.104 0.136 RESID 89 (L): N 115.100 115.100 117.237 -2.137 RESID 89 (L): HA 4.280 4.280 4.212 0.068 RESID 89 (L): C 176.900 176.900 177.444 -0.544 RESID 89 (L): CA 54.500 54.500 55.529 -1.029 RESID 89 (L): CB 42.800 42.800 42.306 0.494 RESID 89 (L): H 7.430 7.430 7.919 -0.489 RESID 90 (G): N 108.200 108.200 105.966 2.234 RESID 90 (G): C 176.900 176.900 175.833 1.067 RESID 90 (G): CA 47.000 47.000 45.584 1.417 RESID 90 (G): H 7.690 7.690 7.633 0.057 RESID 91 (L): N 113.000 113.000 120.213 -7.213 RESID 91 (L): HA 3.770 3.770 4.035 -0.265 RESID 91 (L): CA 55.700 55.700 57.372 -1.672 RESID 91 (L): CB 39.300 39.300 41.160 -1.860 RESID 91 (L): H 7.000 7.000 7.345 -0.345 RESID 92 (D): N 117.000 117.000 113.602 3.398 RESID 92 (D): HA 4.440 4.440 4.462 -0.022 RESID 92 (D): C 175.400 175.400 176.365 -0.965 RESID 92 (D): CA 54.800 54.800 54.847 -0.047 RESID 92 (D): CB 40.700 40.700 40.178 0.522 RESID 92 (D): H 8.510 8.510 7.791 0.719 RESID 93 (D): N 120.600 120.600 121.540 -0.940 RESID 93 (D): HA 4.580 4.580 4.610 -0.030 RESID 93 (D): C 176.000 176.000 176.967 -0.967 RESID 93 (D): CA 52.100 52.100 53.488 -1.388 RESID 93 (D): CB 41.500 41.500 40.775 0.725 RESID 93 (D): H 7.000 7.000 7.715 -0.715 RESID 94 (P): HA 4.300 4.300 4.314 -0.014 RESID 94 (P): C 178.100 178.100 176.798 1.302 RESID 94 (P): CA 63.800 63.800 63.797 0.003 RESID 94 (P): CB 32.200 32.200 31.919 0.281 RESID 95 (A): N 121.900 121.900 119.886 2.014 RESID 95 (A): HA 4.270 4.270 4.313 -0.043 RESID 95 (A): C 178.400 178.400 177.446 0.954 RESID 95 (A): CA 52.500 52.500 52.319 0.181 RESID 95 (A): CB 19.200 19.200 18.687 0.513 RESID 95 (A): H 8.610 8.610 8.035 0.575 RESID 96 (L): N 117.600 117.600 119.941 -2.341 RESID 96 (L): HA 4.170 4.170 4.423 -0.253 RESID 96 (L): C 177.600 177.600 176.709 0.891 RESID 96 (L): CA 55.500 55.500 55.178 0.322 RESID 96 (L): CB 42.400 42.400 43.050 -0.649 RESID 96 (L): H 7.010 7.010 7.540 -0.530 RESID 97 (S): N 119.200 119.200 113.278 5.922 RESID 97 (S): HA 4.360 4.360 4.782 -0.422 RESID 97 (S): C 174.400 174.400 174.436 -0.036 RESID 97 (S): CA 57.300 57.300 56.870 0.430 RESID 97 (S): CB 64.900 64.900 65.590 -0.690 RESID 97 (S): H 8.620 8.620 8.051 0.569 RESID 98 (D): N 122.000 122.000 123.838 -1.838 RESID 98 (D): HA 4.270 4.270 4.366 -0.096 RESID 98 (D): C 178.100 178.100 178.338 -0.238 RESID 98 (D): CA 57.800 57.800 57.500 0.300 RESID 98 (D): CB 40.100 40.100 40.733 -0.633 RESID 98 (D): H 9.050 9.050 8.857 0.193 RESID 99 (E): N 116.100 116.100 119.591 -3.491 RESID 99 (E): HA 3.790 3.790 4.051 -0.261 RESID 99 (E): C 176.800 176.800 178.939 -2.139 RESID 99 (E): CA 59.900 59.900 59.536 0.364 RESID 99 (E): CB 29.200 29.200 29.282 -0.081 RESID 99 (E): H 8.250 8.250 8.711 -0.462 RESID 100 (V): N 118.000 118.000 117.968 0.032 RESID 100 (V): HA 3.810 3.810 3.850 -0.040 RESID 100 (V): C 179.200 179.200 178.096 1.104 RESID 100 (V): CA 65.600 65.600 65.696 -0.096 RESID 100 (V): CB 31.400 31.400 30.820 0.580 RESID 100 (V): H 7.290 7.290 7.558 -0.268 RESID 101 (L): N 120.100 120.100 121.129 -1.029 RESID 101 (L): HA 3.950 3.950 4.009 -0.059 RESID 101 (L): CA 58.100 58.100 58.088 0.012 RESID 101 (L): CB 41.500 41.500 40.697 0.803 RESID 101 (L): H 7.610 7.610 7.844 -0.234 RESID 102 (I): N 118.900 118.900 119.808 -0.908 RESID 102 (I): HA 3.420 3.420 3.539 -0.119 RESID 102 (I): C 177.700 177.700 177.850 -0.150 RESID 102 (I): CA 66.400 66.400 66.179 0.221 RESID 102 (I): CB 38.500 38.500 37.621 0.879 RESID 102 (I): H 8.260 8.260 8.569 -0.309 RESID 103 (D): N 118.000 118.000 119.838 -1.838 RESID 103 (D): HA 4.320 4.320 4.269 0.051 RESID 103 (D): C 179.400 179.400 178.437 0.963 RESID 103 (D): CA 57.800 57.800 57.459 0.341 RESID 103 (D): CB 40.100 40.100 40.645 -0.546 RESID 103 (D): H 8.080 8.080 8.075 0.005 RESID 104 (A): N 121.500 121.500 121.579 -0.079 RESID 104 (A): HA 4.070 4.070 4.098 -0.028 RESID 104 (A): C 179.900 179.900 179.363 0.537 RESID 104 (A): CA 55.400 55.400 54.740 0.660 RESID 104 (A): CB 17.700 17.700 18.789 -1.089 RESID 104 (A): H 8.210 8.210 7.820 0.390 RESID 105 (M): N 115.800 115.800 118.838 -3.038 RESID 105 (M): HA 3.940 3.940 4.108 -0.168 RESID 105 (M): C 176.700 176.700 178.227 -1.527 RESID 105 (M): CA 59.500 59.500 58.842 0.658 RESID 105 (M): CB 35.400 35.400 32.946 2.454 RESID 105 (M): H 7.520 7.520 7.722 -0.202 RESID 106 (I): N 118.100 118.100 116.169 1.931 RESID 106 (I): HA 4.020 4.020 3.872 0.148 RESID 106 (I): C 178.200 178.200 177.304 0.896 RESID 106 (I): CA 62.000 62.000 63.084 -1.083 RESID 106 (I): CB 36.700 36.700 36.992 -0.292 RESID 106 (I): H 7.730 7.730 8.351 -0.621 RESID 107 (S): N 112.400 112.400 112.633 -0.233 RESID 107 (S): HA 4.340 4.340 4.414 -0.074 RESID 107 (S): C 174.800 174.800 175.112 -0.312 RESID 107 (S): CA 60.400 60.400 58.496 1.904 RESID 107 (S): CB 64.000 64.000 64.767 -0.767 RESID 107 (S): H 8.160 8.160 7.355 0.805 RESID 108 (N): N 116.400 116.400 121.463 -5.063 RESID 108 (N): HA 5.290 5.290 5.089 0.201 RESID 108 (N): CA 51.100 51.100 52.347 -1.247 RESID 108 (N): CB 40.200 40.200 39.320 0.880 RESID 108 (N): H 7.700 7.700 7.882 -0.182 RESID 109 (P): HA 4.770 4.770 4.383 0.387 RESID 109 (P): CA 65.800 65.800 65.065 0.735 RESID 109 (P): CB 32.200 32.200 31.594 0.606 RESID 110 (V): N 119.100 119.100 115.578 3.522 RESID 110 (V): HA 4.050 4.050 3.906 0.144 RESID 110 (V): C 175.200 175.200 176.522 -1.322 RESID 110 (V): CA 64.600 64.600 63.660 0.940 RESID 110 (V): CB 31.200 31.200 30.317 0.884 RESID 110 (V): H 8.280 8.280 7.870 0.410 RESID 111 (L): N 115.200 115.200 115.313 -0.113 RESID 111 (L): CA 55.400 55.400 55.381 0.019 RESID 111 (L): CB 44.200 44.200 41.962 2.238 RESID 111 (L): H 8.420 8.420 7.372 1.048 RESID 112 (M): N 118.900 118.900 118.826 0.074 RESID 112 (M): HA 4.060 4.060 4.209 -0.149 RESID 112 (M): CA 56.500 56.500 56.705 -0.205 RESID 112 (M): CB 35.600 35.600 31.477 4.123 RESID 112 (M): H 7.940 7.940 7.706 0.234 RESID 113 (N): N 125.800 125.800 121.583 4.217 RESID 113 (N): HA 4.640 4.640 4.681 -0.041 RESID 113 (N): C 170.700 170.700 175.728 -5.028 RESID 113 (N): CA 52.200 52.200 53.057 -0.857 RESID 113 (N): CB 36.900 36.900 38.694 -1.794 RESID 113 (N): H 9.140 9.140 8.365 0.775 RESID 114 (R): N 113.200 113.200 120.850 -7.650 RESID 114 (R): CA 53.800 53.800 58.522 -4.722 RESID 114 (R): CB 30.800 30.800 28.784 2.016 RESID 114 (R): H 7.970 7.970 8.280 -0.310 RESID 115 (P): HA 4.820 4.820 4.285 0.535 RESID 115 (P): C 175.400 175.400 175.890 -0.490 RESID 115 (P): CA 62.600 62.600 62.551 0.049 RESID 115 (P): CB 33.400 33.400 30.739 2.661 RESID 116 (V): N 124.500 124.500 126.306 -1.806 RESID 116 (V): HA 5.080 5.080 4.315 0.765 RESID 116 (V): C 174.500 174.500 173.884 0.616 RESID 116 (V): CA 62.500 62.500 61.399 1.101 RESID 116 (V): CB 33.000 33.000 35.310 -2.310 RESID 116 (V): H 7.840 7.840 8.816 -0.976 RESID 117 (V): N 128.000 128.000 128.623 -0.623 RESID 117 (V): HA 4.780 4.780 4.246 0.534 RESID 117 (V): CA 61.000 61.000 59.900 1.100 RESID 117 (V): CB 34.800 34.800 34.548 0.252 RESID 117 (V): H 8.670 8.670 9.125 -0.455 RESID 118 (V): N 125.700 125.700 129.343 -3.643 RESID 118 (V): C 175.700 175.700 174.506 1.194 RESID 118 (V): CA 61.200 61.200 60.904 0.296 RESID 118 (V): CB 35.000 35.000 32.943 2.057 RESID 118 (V): H 9.110 9.110 9.093 0.017 RESID 119 (T): N 118.500 118.500 118.238 0.262 RESID 119 (T): HA 5.490 5.490 4.996 0.494 RESID 119 (T): CA 58.800 58.800 58.590 0.210 RESID 119 (T): CB 69.800 69.800 71.201 -1.401 RESID 119 (T): H 9.370 9.370 8.725 0.645 RESID 120 (P): HA 4.480 4.480 4.527 -0.047 RESID 120 (P): C 177.800 177.800 176.909 0.891 RESID 120 (P): CA 65.100 65.100 64.350 0.750 RESID 120 (P): CB 32.300 32.300 31.572 0.728 RESID 121 (K): N 113.600 113.600 116.869 -3.269 RESID 121 (K): HA 4.260 4.260 4.467 -0.207 RESID 121 (K): C 176.400 176.400 176.256 0.144 RESID 121 (K): CA 57.200 57.200 56.024 1.176 RESID 121 (K): CB 33.800 33.800 33.567 0.233 RESID 121 (K): H 8.360 8.360 8.064 0.296 RESID 122 (G): N 108.400 108.400 107.803 0.597 RESID 122 (G): C 169.500 169.500 171.554 -2.054 RESID 122 (G): CA 45.100 45.100 44.842 0.258 RESID 122 (G): H 7.900 7.900 7.544 0.356 RESID 123 (V): N 117.100 117.100 120.219 -3.119 RESID 123 (V): HA 5.460 5.460 5.001 0.459 RESID 123 (V): C 176.100 176.100 174.492 1.608 RESID 123 (V): CA 60.000 60.000 59.564 0.436 RESID 123 (V): CB 34.800 34.800 34.918 -0.118 RESID 123 (V): H 8.080 8.080 8.405 -0.325 RESID 124 (R): N 122.300 122.300 125.373 -3.073 RESID 124 (R): HA 4.660 4.660 4.554 0.106 RESID 124 (R): C 174.800 174.800 173.969 0.831 RESID 124 (R): CA 54.400 54.400 54.004 0.396 RESID 124 (R): CB 35.900 35.900 34.673 1.227 RESID 124 (R): H 8.510 8.510 8.823 -0.313 RESID 125 (L): N 125.500 125.500 121.426 4.074 RESID 125 (L): HA 4.600 4.600 4.405 0.195 RESID 125 (L): C 176.500 176.500 178.337 -1.837 RESID 125 (L): CA 54.700 54.700 55.176 -0.476 RESID 125 (L): CB 40.900 40.900 40.704 0.196 RESID 125 (L): H 8.860 8.860 8.676 0.184 RESID 126 (C): N 129.700 129.700 122.628 7.072 RESID 126 (C): HA 4.490 4.490 4.134 0.356 RESID 126 (C): C 172.000 172.000 174.328 -2.328 RESID 126 (C): CA 59.900 59.900 59.953 -0.053 RESID 126 (C): CB 27.300 27.300 27.490 -0.190 RESID 126 (C): H 8.540 8.540 8.542 -0.002 RESID 127 (R): N 117.500 117.500 119.221 -1.721 RESID 127 (R): HA 4.190 4.190 4.709 -0.519 RESID 127 (R): CA 53.200 53.200 52.563 0.637 RESID 127 (R): CB 33.400 33.400 31.451 1.948 RESID 127 (R): H 6.930 6.930 7.100 -0.170 RESID 128 (P): C 177.100 177.100 177.058 0.042 RESID 128 (P): CA 63.200 63.200 62.469 0.731 RESID 128 (P): CB 35.300 35.300 32.587 2.713 RESID 129 (A): N 124.000 124.000 120.614 3.386 RESID 129 (A): HA 3.850 3.850 4.065 -0.215 RESID 129 (A): C 177.700 177.700 180.120 -2.420 RESID 129 (A): CA 55.200 55.200 54.972 0.228 RESID 129 (A): CB 19.900 19.900 18.465 1.435 RESID 129 (A): H 9.320 9.320 8.545 0.775 RESID 130 (E): N 111.600 111.600 117.338 -5.738 RESID 130 (E): HA 3.840 3.840 4.109 -0.269 RESID 130 (E): C 178.200 178.200 178.814 -0.614 RESID 130 (E): CA 60.500 60.500 59.659 0.841 RESID 130 (E): CB 28.100 28.100 29.358 -1.258 RESID 130 (E): H 9.490 9.490 8.851 0.639 RESID 131 (T): N 116.100 116.100 113.612 2.488 RESID 131 (T): HA 4.040 4.040 4.098 -0.058 RESID 131 (T): C 175.800 175.800 176.266 -0.466 RESID 131 (T): CA 65.600 65.600 65.558 0.042 RESID 131 (T): CB 69.800 69.800 68.494 1.306 RESID 131 (T): H 7.940 7.940 7.764 0.176 RESID 132 (V): N 119.200 119.200 122.254 -3.054 RESID 132 (V): HA 3.880 3.880 3.619 0.261 RESID 132 (V): C 176.500 176.500 177.113 -0.613 RESID 132 (V): CA 64.100 64.100 65.923 -1.823 RESID 132 (V): CB 32.400 32.400 31.543 0.857 RESID 132 (V): H 8.130 8.130 7.615 0.515 RESID 133 (Q): N 118.500 118.500 117.951 0.549 RESID 133 (Q): HA 3.850 3.850 4.101 -0.251 RESID 133 (Q): C 178.500 178.500 177.503 0.997 RESID 133 (Q): CA 58.800 58.800 58.242 0.558 RESID 133 (Q): CB 28.000 28.000 28.329 -0.329 RESID 133 (Q): H 7.690 7.690 8.135 -0.445 RESID 134 (E): N 115.200 115.200 119.554 -4.354 RESID 134 (E): HA 4.140 4.140 4.210 -0.070 RESID 134 (E): C 177.000 177.000 178.072 -1.072 RESID 134 (E): CA 57.800 57.800 57.963 -0.163 RESID 134 (E): CB 29.900 29.900 30.087 -0.187 RESID 134 (E): H 7.620 7.620 7.708 -0.088 RESID 135 (L): N 115.600 115.600 119.973 -4.373 RESID 135 (L): HA 4.220 4.220 4.211 0.009 RESID 135 (L): C 176.100 176.100 176.922 -0.822 RESID 135 (L): CA 53.800 53.800 56.782 -2.982 RESID 135 (L): CB 43.300 43.300 42.824 0.476 RESID 135 (L): H 7.740 7.740 7.786 -0.046 N HA C CA CB H RESID 10 (G): -2.995 ----- -0.766 -0.984 ----- -0.143 RESID 11 (T): 0.581 -0.068 ----- 0.427 -0.666 0.349 RESID 12 (L): -0.311 -0.307 0.822 0.841 -1.601 0.070 RESID 13 (E): -3.232 -0.249 1.286 1.012 0.986 -0.312 RESID 14 (A): 0.415 -0.283 0.652 1.425 -0.559 0.590 RESID 15 (Q): -5.097 -0.003 0.862 0.112 0.328 -0.022 RESID 16 (T): -2.803 0.197 0.237 -0.969 0.959 -0.173 RESID 17 (Q): -5.145 ----- 1.672 0.106 -1.681 -0.051 RESID 18 (G): -0.939 ----- ----- 0.283 ----- 0.327 RESID 19 (P): ----- -0.182 0.826 0.945 -0.097 ----- RESID 20 (G): 3.588 ----- 0.274 0.503 ----- 0.604 RESID 21 (S): 1.953 0.282 0.546 0.231 0.938 -0.095 RESID 22 (M): 1.058 0.214 -0.658 -0.534 2.001 0.421 RESID 23 (D): -2.712 -0.195 ----- 1.568 0.368 -0.251 RESID 24 (V): 2.812 0.408 0.036 -0.196 -0.119 0.206 RESID 25 (T): 2.035 0.303 -0.656 0.686 0.625 0.389 RESID 26 (I): -0.541 0.824 -1.977 -0.598 2.025 0.033 RESID 27 (Y): 6.602 -0.575 ----- 3.390 -2.260 0.236 RESID 29 (N): ----- ----- ----- ----- 4.219 ----- RESID 30 (P): ----- 0.747 1.345 1.222 2.570 ----- RESID 31 (V): -11.026 -0.003 -0.813 1.012 -1.847 -0.967 RESID 32 (C): 0.241 0.069 ----- -2.351 3.225 -1.335 RESID 33 (G): ----- ----- 1.419 0.922 ----- ----- RESID 34 (T): 7.513 0.210 -0.657 1.550 -0.441 0.922 RESID 35 (S): 6.185 ----- 1.487 1.946 0.720 1.140 RESID 36 (R): -8.119 -0.099 1.169 2.952 1.785 0.469 RESID 37 (K): 2.050 0.081 0.433 0.501 0.891 0.168 RESID 38 (V): 1.297 -0.048 -0.689 0.724 0.499 0.627 RESID 39 (L): 0.807 ----- -0.994 0.826 0.503 0.102 RESID 40 (G): -4.732 ----- 0.203 0.217 ----- -0.329 RESID 41 (M): 1.033 -0.203 0.305 2.207 1.542 0.296 RESID 42 (I): 0.998 -0.137 -0.099 0.464 1.566 -0.040 RESID 43 (R): -2.991 ----- 3.705 0.106 -0.719 -0.670 RESID 44 (E): 2.975 -0.166 -0.213 0.787 0.562 0.462 RESID 45 (A): -0.633 0.270 -0.778 -0.159 -1.216 -0.094 RESID 46 (G): -0.303 ----- -0.028 0.644 ----- 0.359 RESID 47 (I): 2.078 -0.429 0.095 1.026 0.268 -0.560 RESID 48 (E): 2.445 0.474 ----- -0.918 -1.889 -0.292 RESID 49 (P): ----- -0.071 -1.191 -0.561 -0.176 ----- RESID 50 (H): 0.574 -0.126 -0.611 0.593 -3.131 0.756 RESID 51 (V): 4.363 -0.135 0.989 -0.435 0.467 -0.062 RESID 52 (I): 2.024 -0.353 1.855 -0.084 -3.383 0.301 RESID 53 (E): 3.393 0.687 -0.971 -0.155 -0.756 0.586 RESID 54 (Y): -1.485 0.613 -0.033 -3.770 -1.895 0.114 RESID 55 (M): -1.111 ----- ----- ----- ----- -0.730 RESID 56 (K): ----- ----- 1.497 0.287 -4.389 ----- RESID 57 (T): -1.615 0.439 ----- ----- 2.658 -0.267 RESID 58 (P): ----- 0.167 1.687 0.297 0.113 ----- RESID 59 (L): 4.159 -0.164 ----- ----- 1.203 0.552 RESID 60 (P): ----- -0.160 0.631 -0.097 -0.172 ----- RESID 61 (R): 5.406 -0.142 0.011 0.936 1.021 0.232 RESID 62 (D): -7.087 -0.154 0.566 -0.014 -0.665 0.415 RESID 63 (M): 1.134 0.319 -0.889 -1.045 0.717 -0.792 RESID 64 (L): 0.827 -0.126 -0.811 0.118 -0.101 -0.396 RESID 65 (V): -2.766 -0.103 0.598 0.001 0.580 0.160 RESID 66 (E): 0.165 0.279 -0.692 -0.693 -0.620 -0.390 RESID 67 (L): 0.258 -0.125 0.988 0.243 -0.360 0.508 RESID 68 (L): 0.347 -0.331 0.646 0.508 0.147 -0.091 RESID 69 (R): 0.982 -0.268 2.128 1.164 0.228 -0.235 RESID 70 (Q): 0.933 -0.097 1.773 1.198 0.728 0.708 RESID 71 (M): -0.336 0.017 -1.763 0.059 3.087 0.506 RESID 72 (A): 2.997 -0.426 -0.297 0.516 -4.744 0.462 RESID 73 (I): -6.864 ----- 0.183 0.146 2.341 -0.714 RESID 74 (S): -1.392 0.273 ----- -3.314 0.292 -0.295 RESID 75 (P): ----- 0.410 0.353 1.235 0.286 ----- RESID 76 (R): -3.824 ----- 2.304 1.293 -0.033 -0.169 RESID 77 (A): -0.093 -0.280 1.674 2.726 -0.274 0.207 RESID 78 (L): -0.467 0.008 -1.992 -2.218 0.378 0.313 RESID 79 (L): -2.383 0.702 2.133 0.147 5.515 -0.601 RESID 80 (R): -0.080 0.178 -2.137 -0.257 0.160 0.777 RESID 81 (A): 2.100 -1.752 -0.645 -2.131 -0.422 -1.264 RESID 82 (K): -4.637 0.235 -0.896 -3.002 -0.899 0.261 RESID 83 (E): -0.648 -0.162 ----- 0.792 2.020 -1.148 RESID 84 (A): ----- 0.305 1.834 -0.073 -0.940 ----- RESID 85 (R): -2.915 0.091 -0.124 -2.011 0.316 1.082 RESID 86 (Y): -2.052 -0.234 -0.106 -0.388 0.562 -1.426 RESID 87 (A): 0.754 0.742 1.605 0.467 0.478 -0.547 RESID 88 (E): -0.573 -0.037 0.316 0.584 1.036 0.136 RESID 89 (L): -2.137 0.068 -0.544 -1.029 0.494 -0.489 RESID 90 (G): 2.234 ----- 1.067 1.417 ----- 0.057 RESID 91 (L): -7.213 -0.265 ----- -1.672 -1.860 -0.345 RESID 92 (D): 3.398 -0.022 -0.965 -0.047 0.522 0.719 RESID 93 (D): -0.940 -0.030 -0.967 -1.388 0.725 -0.715 RESID 94 (P): ----- -0.014 1.302 0.003 0.281 ----- RESID 95 (A): 2.014 -0.043 0.954 0.181 0.513 0.575 RESID 96 (L): -2.341 -0.253 0.891 0.322 -0.649 -0.530 RESID 97 (S): 5.922 -0.422 -0.036 0.430 -0.690 0.569 RESID 98 (D): -1.838 -0.096 -0.238 0.300 -0.633 0.193 RESID 99 (E): -3.491 -0.261 -2.139 0.364 -0.081 -0.462 RESID 100 (V): 0.032 -0.040 1.104 -0.096 0.580 -0.268 RESID 101 (L): -1.029 -0.059 ----- 0.012 0.803 -0.234 RESID 102 (I): -0.908 -0.119 -0.150 0.221 0.879 -0.309 RESID 103 (D): -1.838 0.051 0.963 0.341 -0.546 0.005 RESID 104 (A): -0.079 -0.028 0.537 0.660 -1.089 0.390 RESID 105 (M): -3.038 -0.168 -1.527 0.658 2.454 -0.202 RESID 106 (I): 1.931 0.148 0.896 -1.083 -0.292 -0.621 RESID 107 (S): -0.233 -0.074 -0.312 1.904 -0.767 0.805 RESID 108 (N): -5.063 0.201 ----- -1.247 0.880 -0.182 RESID 109 (P): ----- 0.387 ----- 0.735 0.606 ----- RESID 110 (V): 3.522 0.144 -1.322 0.940 0.884 0.410 RESID 111 (L): -0.113 ----- ----- 0.019 2.238 1.048 RESID 112 (M): 0.074 -0.149 ----- -0.205 4.123 0.234 RESID 113 (N): 4.217 -0.041 -5.028 -0.857 -1.794 0.775 RESID 114 (R): -7.650 ----- ----- -4.722 2.016 -0.310 RESID 115 (P): ----- 0.535 -0.490 0.049 2.661 ----- RESID 116 (V): -1.806 0.765 0.616 1.101 -2.310 -0.976 RESID 117 (V): -0.623 0.534 ----- 1.100 0.252 -0.455 RESID 118 (V): -3.643 ----- 1.194 0.296 2.057 0.017 RESID 119 (T): 0.262 0.494 ----- 0.210 -1.401 0.645 RESID 120 (P): ----- -0.047 0.891 0.750 0.728 ----- RESID 121 (K): -3.269 -0.207 0.144 1.176 0.233 0.296 RESID 122 (G): 0.597 ----- -2.054 0.258 ----- 0.356 RESID 123 (V): -3.119 0.459 1.608 0.436 -0.118 -0.325 RESID 124 (R): -3.073 0.106 0.831 0.396 1.227 -0.313 RESID 125 (L): 4.074 0.195 -1.837 -0.476 0.196 0.184 RESID 126 (C): 7.072 0.356 -2.328 -0.053 -0.190 -0.002 RESID 127 (R): -1.721 -0.519 ----- 0.637 1.948 -0.170 RESID 128 (P): ----- ----- 0.042 0.731 2.713 ----- RESID 129 (A): 3.386 -0.215 -2.420 0.228 1.435 0.775 RESID 130 (E): -5.738 -0.269 -0.614 0.841 -1.258 0.639 RESID 131 (T): 2.488 -0.058 -0.466 0.042 1.306 0.176 RESID 132 (V): -3.054 0.261 -0.613 -1.823 0.857 0.515 RESID 133 (Q): 0.549 -0.251 0.997 0.558 -0.329 -0.445 RESID 134 (E): -4.354 -0.070 -1.072 -0.163 -0.187 -0.088 RESID 135 (L): -4.373 0.009 -0.822 -2.982 0.476 -0.046 DATA CS_STAT_INFO N RMS: 3.376 ppm Count: 110 Average Difference: 0.416 +/- 3.366 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 118 Average Difference: -0.047 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 1.265 ppm Count: 104 Average Difference: -0.072 +/- 1.269 ppm DATA CS_STAT_INFO CA RMS: 1.226 ppm Count: 122 Average Difference: -0.128 +/- 1.224 ppm DATA CS_STAT_INFO CB RMS: 1.592 ppm Count: 117 Average Difference: -0.289 +/- 1.572 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 110 Average Difference: -0.030 +/- 0.531 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 9 (M): C 176.700 176.700 174.222 2.478 RESID 9 (M): CA 55.600 55.600 54.564 1.036 RESID 9 (M): CB 32.700 32.700 36.241 -3.541 RESID 10 (G): N 109.800 109.800 108.460 1.340 RESID 10 (G): C 174.400 174.400 172.504 1.896 RESID 10 (G): CA 45.300 45.300 44.735 0.565 RESID 10 (G): H 8.480 8.480 9.163 -0.683 RESID 11 (T): N 113.500 113.500 112.903 0.597 RESID 11 (T): HA 4.330 4.330 4.723 -0.393 RESID 11 (T): CA 62.100 62.100 61.317 0.783 RESID 11 (T): CB 69.900 69.900 71.105 -1.205 RESID 11 (T): H 8.080 8.080 8.270 -0.190 RESID 12 (L): N 123.900 123.900 121.910 1.990 RESID 12 (L): HA 4.310 4.310 4.621 -0.311 RESID 12 (L): C 177.700 177.700 175.074 2.626 RESID 12 (L): CA 55.800 55.800 56.038 -0.239 RESID 12 (L): CB 42.200 42.200 43.976 -1.776 RESID 12 (L): H 8.390 8.390 8.374 0.016 RESID 13 (E): N 121.300 121.300 125.291 -3.991 RESID 13 (E): HA 4.200 4.200 4.476 -0.276 RESID 13 (E): C 176.500 176.500 174.617 1.883 RESID 13 (E): CA 57.100 57.100 55.837 1.263 RESID 13 (E): CB 29.900 29.900 30.795 -0.895 RESID 13 (E): H 8.430 8.430 8.625 -0.195 RESID 14 (A): N 124.100 124.100 124.179 -0.079 RESID 14 (A): HA 4.270 4.270 4.588 -0.318 RESID 14 (A): C 177.900 177.900 176.944 0.956 RESID 14 (A): CA 52.800 52.800 51.646 1.154 RESID 14 (A): CB 19.200 19.200 20.139 -0.939 RESID 14 (A): H 8.270 8.270 8.254 0.016 RESID 15 (Q): N 118.900 118.900 119.283 -0.383 RESID 15 (Q): HA 4.240 4.240 4.531 -0.291 RESID 15 (Q): C 176.500 176.500 175.847 0.653 RESID 15 (Q): CA 55.800 55.800 55.586 0.214 RESID 15 (Q): CB 29.400 29.400 31.274 -1.874 RESID 15 (Q): H 8.360 8.360 8.430 -0.070 RESID 16 (T): N 114.900 114.900 114.566 0.334 RESID 16 (T): HA 4.360 4.360 4.220 0.140 RESID 16 (T): C 174.600 174.600 175.706 -1.106 RESID 16 (T): CA 61.900 61.900 61.613 0.287 RESID 16 (T): CB 69.800 69.800 69.618 0.182 RESID 16 (T): H 8.190 8.190 8.359 -0.169 RESID 17 (Q): N 122.100 122.100 120.361 1.739 RESID 17 (Q): C 176.100 176.100 177.376 -1.276 RESID 17 (Q): CA 55.700 55.700 57.567 -1.867 RESID 17 (Q): CB 29.700 29.700 28.188 1.512 RESID 17 (Q): H 8.440 8.440 8.556 -0.116 RESID 18 (G): N 110.100 110.100 108.440 1.660 RESID 18 (G): CA 44.700 44.700 44.388 0.312 RESID 18 (G): H 8.370 8.370 8.451 -0.081 RESID 19 (P): HA 4.440 4.440 4.435 0.005 RESID 19 (P): C 177.700 177.700 176.743 0.957 RESID 19 (P): CA 63.700 63.700 62.417 1.283 RESID 19 (P): CB 32.400 32.400 32.279 0.121 RESID 20 (G): N 109.200 109.200 107.556 1.644 RESID 20 (G): C 174.400 174.400 174.496 -0.096 RESID 20 (G): CA 45.400 45.400 45.485 -0.085 RESID 20 (G): H 8.620 8.620 8.424 0.196 RESID 21 (S): N 115.000 115.000 118.215 -3.215 RESID 21 (S): HA 4.420 4.420 4.663 -0.243 RESID 21 (S): C 174.600 174.600 173.953 0.647 RESID 21 (S): CA 58.600 58.600 57.673 0.927 RESID 21 (S): CB 64.100 64.100 63.591 0.509 RESID 21 (S): H 8.180 8.180 8.623 -0.443 RESID 22 (M): N 121.500 121.500 119.328 2.172 RESID 22 (M): HA 4.440 4.440 4.788 -0.348 RESID 22 (M): C 175.100 175.100 175.207 -0.107 RESID 22 (M): CA 55.600 55.600 55.080 0.520 RESID 22 (M): CB 33.600 33.600 31.576 2.024 RESID 22 (M): H 8.340 8.340 7.812 0.528 RESID 23 (D): N 123.000 123.000 124.903 -1.903 RESID 23 (D): HA 4.610 4.610 4.924 -0.314 RESID 23 (D): CA 54.800 54.800 53.958 0.842 RESID 23 (D): CB 41.700 41.700 41.593 0.107 RESID 23 (D): H 8.170 8.170 8.504 -0.334 RESID 24 (V): N 123.200 123.200 114.981 8.219 RESID 24 (V): HA 5.040 5.040 4.842 0.198 RESID 24 (V): C 174.900 174.900 174.098 0.802 RESID 24 (V): CA 60.900 60.900 59.879 1.021 RESID 24 (V): CB 35.100 35.100 34.523 0.577 RESID 24 (V): H 8.210 8.210 7.657 0.553 RESID 25 (T): N 124.200 124.200 121.356 2.844 RESID 25 (T): HA 5.310 5.310 4.970 0.340 RESID 25 (T): C 172.300 172.300 173.133 -0.833 RESID 25 (T): CA 61.800 61.800 61.605 0.195 RESID 25 (T): CB 71.600 71.600 71.326 0.274 RESID 25 (T): H 9.170 9.170 8.581 0.590 RESID 26 (I): N 122.500 122.500 122.293 0.207 RESID 26 (I): HA 5.270 5.270 4.441 0.829 RESID 26 (I): C 172.200 172.200 174.192 -1.992 RESID 26 (I): CA 57.700 57.700 58.206 -0.506 RESID 26 (I): CB 42.300 42.300 40.326 1.974 RESID 26 (I): H 8.910 8.910 8.792 0.118 RESID 27 (Y): N 129.400 129.400 122.680 6.720 RESID 27 (Y): HA 5.180 5.180 5.406 -0.226 RESID 27 (Y): CA 58.500 58.500 55.619 2.881 RESID 27 (Y): CB 37.100 37.100 39.326 -2.226 RESID 27 (Y): H 9.090 9.090 8.829 0.261 RESID 29 (N): CB 42.700 42.700 39.479 3.221 RESID 30 (P): HA 4.850 4.850 4.234 0.616 RESID 30 (P): C 177.000 177.000 175.558 1.442 RESID 30 (P): CA 64.200 64.200 62.995 1.205 RESID 30 (P): CB 32.700 32.700 30.250 2.450 RESID 31 (V): N 112.100 112.100 123.845 -11.745 RESID 31 (V): HA 4.160 4.160 4.301 -0.141 RESID 31 (V): C 175.000 175.000 175.775 -0.775 RESID 31 (V): CA 62.000 62.000 60.361 1.639 RESID 31 (V): CB 31.500 31.500 32.546 -1.046 RESID 31 (V): H 7.290 7.290 8.312 -1.022 RESID 32 (C): N 126.100 126.100 123.181 2.919 RESID 32 (C): HA 4.360 4.360 4.174 0.186 RESID 32 (C): CA 59.300 59.300 59.721 -0.421 RESID 32 (C): CB 31.200 31.200 28.641 2.559 RESID 32 (C): H 7.780 7.780 8.968 -1.188 RESID 33 (G): C 177.400 177.400 175.613 1.787 RESID 33 (G): CA 47.700 47.700 46.895 0.805 RESID 34 (T): N 123.700 123.700 116.740 6.960 RESID 34 (T): HA 4.250 4.250 3.975 0.275 RESID 34 (T): C 175.600 175.600 176.317 -0.717 RESID 34 (T): CA 67.600 67.600 66.501 1.099 RESID 34 (T): CB 68.700 68.700 68.859 -0.159 RESID 34 (T): H 9.110 9.110 7.984 1.126 RESID 35 (S): N 123.600 123.600 117.918 5.682 RESID 35 (S): C 177.900 177.900 176.823 1.077 RESID 35 (S): CA 63.800 63.800 62.077 1.723 RESID 35 (S): CB 63.800 63.800 63.151 0.649 RESID 35 (S): H 9.530 9.530 8.270 1.260 RESID 36 (R): N 113.400 113.400 120.111 -6.711 RESID 36 (R): HA 4.000 4.000 4.130 -0.130 RESID 36 (R): C 179.200 179.200 178.584 0.616 RESID 36 (R): CA 61.300 61.300 59.195 2.105 RESID 36 (R): CB 31.300 31.300 30.148 1.152 RESID 36 (R): H 8.740 8.740 8.218 0.522 RESID 37 (K): N 121.900 121.900 120.945 0.955 RESID 37 (K): HA 4.140 4.140 4.116 0.024 RESID 37 (K): C 179.400 179.400 178.681 0.719 RESID 37 (K): CA 59.700 59.700 59.497 0.203 RESID 37 (K): CB 32.600 32.600 32.283 0.317 RESID 37 (K): H 7.980 7.980 7.757 0.223 RESID 38 (V): N 120.900 120.900 120.902 -0.002 RESID 38 (V): HA 3.620 3.620 3.654 -0.034 RESID 38 (V): C 177.300 177.300 177.474 -0.174 RESID 38 (V): CA 67.300 67.300 66.020 1.280 RESID 38 (V): CB 31.900 31.900 31.797 0.103 RESID 38 (V): H 8.670 8.670 8.007 0.663 RESID 39 (L): N 120.200 120.200 119.370 0.830 RESID 39 (L): C 178.300 178.300 179.253 -0.953 RESID 39 (L): CA 58.600 58.600 58.208 0.392 RESID 39 (L): CB 41.600 41.600 40.488 1.112 RESID 39 (L): H 8.300 8.300 8.294 0.006 RESID 40 (G): N 103.600 103.600 107.125 -3.525 RESID 40 (G): C 176.600 176.600 176.600 0.000 RESID 40 (G): CA 47.400 47.400 47.020 0.380 RESID 40 (G): H 8.050 8.050 8.072 -0.022 RESID 41 (M): N 122.300 122.300 121.838 0.462 RESID 41 (M): HA 4.030 4.030 4.079 -0.049 RESID 41 (M): C 179.200 179.200 178.794 0.406 RESID 41 (M): CA 59.900 59.900 58.673 1.227 RESID 41 (M): CB 33.600 33.600 32.105 1.495 RESID 41 (M): H 8.310 8.310 7.978 0.332 RESID 42 (I): N 120.600 120.600 119.293 1.307 RESID 42 (I): HA 3.540 3.540 3.562 -0.022 RESID 42 (I): C 177.600 177.600 177.979 -0.379 RESID 42 (I): CA 66.200 66.200 65.124 1.076 RESID 42 (I): CB 39.100 39.100 37.310 1.790 RESID 42 (I): H 8.260 8.260 8.194 0.066 RESID 43 (R): N 117.200 117.200 119.195 -1.995 RESID 43 (R): C 182.100 182.100 178.764 3.336 RESID 43 (R): CA 59.100 59.100 59.042 0.058 RESID 43 (R): CB 29.400 29.400 30.025 -0.625 RESID 43 (R): H 7.810 7.810 8.146 -0.336 RESID 44 (E): N 122.200 122.200 116.608 5.592 RESID 44 (E): HA 4.050 4.050 4.262 -0.212 RESID 44 (E): C 177.600 177.600 177.289 0.311 RESID 44 (E): CA 59.100 59.100 58.058 1.042 RESID 44 (E): CB 29.500 29.500 29.697 -0.197 RESID 44 (E): H 8.670 8.670 8.150 0.520 RESID 45 (A): N 120.400 120.400 120.588 -0.188 RESID 45 (A): HA 4.420 4.420 4.166 0.254 RESID 45 (A): C 177.300 177.300 177.831 -0.531 RESID 45 (A): CA 52.500 52.500 53.071 -0.571 RESID 45 (A): CB 18.400 18.400 19.659 -1.259 RESID 45 (A): H 7.430 7.430 7.823 -0.393 RESID 46 (G): N 106.000 106.000 105.290 0.710 RESID 46 (G): C 173.800 173.800 172.915 0.885 RESID 46 (G): CA 45.300 45.300 44.688 0.612 RESID 46 (G): H 8.080 8.080 7.730 0.350 RESID 47 (I): N 121.500 121.500 118.959 2.541 RESID 47 (I): HA 4.100 4.100 4.306 -0.206 RESID 47 (I): C 174.100 174.100 173.954 0.146 RESID 47 (I): CA 59.700 59.700 60.750 -1.050 RESID 47 (I): CB 41.100 41.100 42.283 -1.183 RESID 47 (I): H 7.180 7.180 7.566 -0.386 RESID 48 (E): N 127.000 127.000 126.056 0.944 RESID 48 (E): HA 5.200 5.200 4.612 0.588 RESID 48 (E): CA 51.300 51.300 52.230 -0.930 RESID 48 (E): CB 29.400 29.400 30.491 -1.091 RESID 48 (E): H 8.440 8.440 8.600 -0.160 RESID 49 (P): HA 4.640 4.640 4.626 0.014 RESID 49 (P): C 175.200 175.200 176.098 -0.898 RESID 49 (P): CA 61.900 61.900 62.568 -0.668 RESID 49 (P): CB 32.700 32.700 32.722 -0.022 RESID 50 (H): N 119.000 119.000 123.077 -4.077 RESID 50 (H): HA 4.700 4.700 4.759 -0.059 RESID 50 (H): C 174.200 174.200 175.130 -0.930 RESID 50 (H): CA 55.400 55.400 54.938 0.462 RESID 50 (H): CB 29.100 29.100 30.614 -1.514 RESID 50 (H): H 9.160 9.160 8.455 0.705 RESID 51 (V): N 128.400 128.400 123.283 5.117 RESID 51 (V): HA 4.240 4.240 4.658 -0.418 RESID 51 (V): C 175.600 175.600 175.382 0.218 RESID 51 (V): CA 62.200 62.200 61.616 0.584 RESID 51 (V): CB 32.200 32.200 31.743 0.457 RESID 51 (V): H 8.760 8.760 8.728 0.032 RESID 52 (I): N 129.400 129.400 129.151 0.249 RESID 52 (I): HA 4.220 4.220 4.454 -0.234 RESID 52 (I): C 176.500 176.500 174.937 1.563 RESID 52 (I): CA 60.300 60.300 61.035 -0.736 RESID 52 (I): CB 38.200 38.200 39.579 -1.379 RESID 52 (I): H 9.000 9.000 8.940 0.060 RESID 53 (E): N 129.900 129.900 129.553 0.347 RESID 53 (E): HA 5.130 5.130 4.530 0.600 RESID 53 (E): C 174.200 174.200 175.396 -1.196 RESID 53 (E): CA 55.900 55.900 55.944 -0.044 RESID 53 (E): CB 28.300 28.300 29.939 -1.639 RESID 53 (E): H 9.180 9.180 8.801 0.379 RESID 54 (Y): N 124.200 124.200 125.144 -0.944 RESID 54 (Y): HA 5.200 5.200 4.560 0.640 RESID 54 (Y): C 174.200 174.200 175.920 -1.720 RESID 54 (Y): CA 54.100 54.100 57.175 -3.075 RESID 54 (Y): CB 38.000 38.000 39.994 -1.994 RESID 54 (Y): H 8.460 8.460 8.215 0.245 RESID 55 (M): N 121.900 121.900 120.960 0.940 RESID 55 (M): H 7.660 7.660 7.912 -0.252 RESID 56 (K): C 176.700 176.700 175.924 0.776 RESID 56 (K): CA 56.900 56.900 56.641 0.260 RESID 56 (K): CB 29.200 29.200 33.272 -4.072 RESID 57 (T): N 114.700 114.700 117.908 -3.208 RESID 57 (T): HA 4.720 4.720 4.512 0.208 RESID 57 (T): CB 70.500 70.500 69.528 0.973 RESID 57 (T): H 7.940 7.940 8.426 -0.486 RESID 58 (P): HA 4.700 4.700 4.721 -0.021 RESID 58 (P): C 177.400 177.400 175.762 1.638 RESID 58 (P): CA 62.800 62.800 62.734 0.066 RESID 58 (P): CB 32.600 32.600 32.332 0.268 RESID 59 (L): N 125.300 125.300 121.908 3.392 RESID 59 (L): HA 4.580 4.580 4.762 -0.182 RESID 59 (L): CB 42.300 42.300 43.353 -1.053 RESID 59 (L): H 8.760 8.760 8.114 0.646 RESID 60 (P): HA 4.510 4.510 4.665 -0.155 RESID 60 (P): C 178.400 178.400 177.496 0.904 RESID 60 (P): CA 62.100 62.100 62.227 -0.127 RESID 60 (P): CB 32.300 32.300 32.668 -0.368 RESID 61 (R): N 125.800 125.800 122.038 3.762 RESID 61 (R): HA 3.700 3.700 3.854 -0.154 RESID 61 (R): C 177.800 177.800 177.596 0.204 RESID 61 (R): CA 60.800 60.800 59.746 1.054 RESID 61 (R): CB 30.400 30.400 29.395 1.005 RESID 61 (R): H 8.980 8.980 8.846 0.134 RESID 62 (D): N 113.300 113.300 121.018 -7.718 RESID 62 (D): HA 4.240 4.240 4.391 -0.151 RESID 62 (D): C 179.100 179.100 178.691 0.409 RESID 62 (D): CA 57.000 57.000 57.118 -0.118 RESID 62 (D): CB 39.700 39.700 39.940 -0.240 RESID 62 (D): H 8.820 8.820 8.513 0.307 RESID 63 (M): N 118.800 118.800 117.940 0.860 RESID 63 (M): HA 4.460 4.460 4.422 0.038 RESID 63 (M): C 177.700 177.700 179.206 -1.506 RESID 63 (M): CA 57.200 57.200 58.046 -0.846 RESID 63 (M): CB 32.500 32.500 31.760 0.740 RESID 63 (M): H 7.340 7.340 8.099 -0.759 RESID 64 (L): N 121.000 121.000 120.496 0.504 RESID 64 (L): HA 3.960 3.960 4.069 -0.109 RESID 64 (L): C 178.000 178.000 178.770 -0.770 RESID 64 (L): CA 58.300 58.300 58.174 0.126 RESID 64 (L): CB 41.400 41.400 41.872 -0.472 RESID 64 (L): H 7.570 7.570 8.028 -0.458 RESID 65 (V): N 117.200 117.200 119.825 -2.625 RESID 65 (V): HA 3.430 3.430 3.477 -0.047 RESID 65 (V): C 178.500 178.500 177.973 0.527 RESID 65 (V): CA 67.600 67.600 67.042 0.558 RESID 65 (V): CB 32.000 32.000 31.549 0.451 RESID 65 (V): H 8.250 8.250 8.240 0.010 RESID 66 (E): N 120.200 120.200 119.818 0.382 RESID 66 (E): HA 4.340 4.340 4.013 0.327 RESID 66 (E): C 178.500 178.500 179.319 -0.819 RESID 66 (E): CA 58.700 58.700 59.194 -0.494 RESID 66 (E): CB 29.200 29.200 29.216 -0.016 RESID 66 (E): H 7.510 7.510 8.100 -0.590 RESID 67 (L): N 121.100 121.100 121.061 0.039 RESID 67 (L): HA 3.990 3.990 4.164 -0.174 RESID 67 (L): C 179.400 179.400 178.568 0.832 RESID 67 (L): CA 58.400 58.400 57.711 0.689 RESID 67 (L): CB 41.800 41.800 42.171 -0.371 RESID 67 (L): H 8.480 8.480 7.957 0.523 RESID 68 (L): N 118.500 118.500 118.372 0.128 RESID 68 (L): HA 3.780 3.780 4.132 -0.352 RESID 68 (L): C 179.100 179.100 178.511 0.589 RESID 68 (L): CA 58.700 58.700 58.191 0.508 RESID 68 (L): CB 41.400 41.400 41.294 0.106 RESID 68 (L): H 8.250 8.250 8.379 -0.129 RESID 69 (R): N 119.200 119.200 118.588 0.612 RESID 69 (R): HA 4.050 4.050 4.281 -0.231 RESID 69 (R): C 180.400 180.400 178.112 2.288 RESID 69 (R): CA 59.500 59.500 58.361 1.139 RESID 69 (R): CB 30.100 30.100 30.128 -0.028 RESID 69 (R): H 7.950 7.950 8.373 -0.423 RESID 70 (Q): N 118.500 118.500 117.150 1.350 RESID 70 (Q): HA 4.030 4.030 4.206 -0.176 RESID 70 (Q): C 179.900 179.900 178.136 1.764 RESID 70 (Q): CA 58.900 58.900 57.707 1.193 RESID 70 (Q): CB 29.400 29.400 28.526 0.874 RESID 70 (Q): H 8.450 8.450 7.766 0.684 RESID 71 (M): N 117.500 117.500 118.841 -1.341 RESID 71 (M): HA 4.140 4.140 4.157 -0.017 RESID 71 (M): C 175.200 175.200 176.784 -1.584 RESID 71 (M): CA 58.200 58.200 58.347 -0.147 RESID 71 (M): CB 36.200 36.200 33.042 3.158 RESID 71 (M): H 8.380 8.380 7.920 0.460 RESID 72 (A): N 120.400 120.400 117.700 2.700 RESID 72 (A): HA 4.030 4.030 4.527 -0.497 RESID 72 (A): C 176.600 176.600 177.008 -0.408 RESID 72 (A): CA 52.800 52.800 52.072 0.728 RESID 72 (A): CB 16.500 16.500 21.771 -5.271 RESID 72 (A): H 8.100 8.100 7.522 0.578 RESID 73 (I): N 108.600 108.600 115.370 -6.770 RESID 73 (I): C 174.700 174.700 174.563 0.137 RESID 73 (I): CA 58.900 58.900 58.773 0.127 RESID 73 (I): CB 41.600 41.600 39.162 2.438 RESID 73 (I): H 7.240 7.240 7.923 -0.683 RESID 74 (S): N 116.500 116.500 117.628 -1.128 RESID 74 (S): HA 4.780 4.780 4.512 0.268 RESID 74 (S): CA 55.900 55.900 59.080 -3.180 RESID 74 (S): CB 63.500 63.500 63.281 0.219 RESID 74 (S): H 8.290 8.290 8.579 -0.289 RESID 75 (P): HA 4.760 4.760 4.341 0.419 RESID 75 (P): C 178.200 178.200 177.661 0.539 RESID 75 (P): CA 65.600 65.600 64.372 1.228 RESID 75 (P): CB 32.100 32.100 32.198 -0.098 RESID 76 (R): N 114.400 114.400 118.527 -4.127 RESID 76 (R): C 178.100 178.100 176.174 1.926 RESID 76 (R): CA 60.000 60.000 58.537 1.463 RESID 76 (R): CB 29.400 29.400 30.028 -0.628 RESID 76 (R): H 8.340 8.340 8.434 -0.094 RESID 77 (A): N 119.400 119.400 117.624 1.776 RESID 77 (A): HA 4.230 4.230 4.518 -0.288 RESID 77 (A): C 178.100 178.100 176.753 1.347 RESID 77 (A): CA 53.800 53.800 50.981 2.819 RESID 77 (A): CB 18.600 18.600 18.887 -0.287 RESID 77 (A): H 7.720 7.720 7.572 0.148 RESID 78 (L): N 119.400 119.400 120.063 -0.663 RESID 78 (L): HA 4.380 4.380 4.380 -0.000 RESID 78 (L): C 174.800 174.800 176.780 -1.980 RESID 78 (L): CA 52.900 52.900 55.274 -2.374 RESID 78 (L): CB 44.100 44.100 43.779 0.321 RESID 78 (L): H 7.610 7.610 7.261 0.349 RESID 79 (L): N 118.700 118.700 120.879 -2.179 RESID 79 (L): HA 4.650 4.650 3.955 0.695 RESID 79 (L): C 178.900 178.900 176.859 2.041 RESID 79 (L): CA 55.100 55.100 54.740 0.360 RESID 79 (L): CB 44.600 44.600 39.499 5.101 RESID 79 (L): H 7.220 7.220 7.688 -0.468 RESID 80 (R): N 124.000 124.000 125.329 -1.329 RESID 80 (R): HA 4.220 4.220 4.025 0.195 RESID 80 (R): C 174.800 174.800 177.072 -2.272 RESID 80 (R): CA 56.200 56.200 56.827 -0.627 RESID 80 (R): CB 30.700 30.700 31.095 -0.394 RESID 80 (R): H 8.780 8.780 8.089 0.691 RESID 81 (A): N 124.400 124.400 123.681 0.719 RESID 81 (A): HA 2.490 2.490 4.236 -1.746 RESID 81 (A): C 177.600 177.600 178.502 -0.902 RESID 81 (A): CA 52.700 52.700 54.641 -1.940 RESID 81 (A): CB 18.600 18.600 19.074 -0.474 RESID 81 (A): H 7.420 7.420 8.688 -1.268 RESID 82 (K): N 114.500 114.500 117.616 -3.116 RESID 82 (K): HA 4.250 4.250 3.994 0.256 RESID 82 (K): C 177.700 177.700 178.421 -0.721 RESID 82 (K): CA 55.800 55.800 58.559 -2.759 RESID 82 (K): CB 31.400 31.400 32.337 -0.937 RESID 82 (K): H 8.190 8.190 8.429 -0.239 RESID 83 (E): N 118.700 118.700 119.540 -0.840 RESID 83 (E): HA 4.200 4.200 4.349 -0.149 RESID 83 (E): CA 55.800 55.800 54.713 1.087 RESID 83 (E): CB 29.300 29.300 27.919 1.381 RESID 83 (E): H 7.120 7.120 7.780 -0.660 RESID 84 (A): HA 4.210 4.210 3.914 0.296 RESID 84 (A): C 180.900 180.900 179.313 1.587 RESID 84 (A): CA 55.700 55.700 55.694 0.006 RESID 84 (A): CB 17.800 17.800 18.830 -1.030 RESID 85 (R): N 115.800 115.800 118.724 -2.924 RESID 85 (R): HA 4.060 4.060 3.953 0.107 RESID 85 (R): C 178.200 178.200 178.133 0.067 RESID 85 (R): CA 56.900 56.900 59.119 -2.219 RESID 85 (R): CB 29.900 29.900 29.575 0.326 RESID 85 (R): H 9.280 9.280 8.179 1.101 RESID 86 (Y): N 118.300 118.300 120.174 -1.874 RESID 86 (Y): HA 3.840 3.840 4.056 -0.216 RESID 86 (Y): C 176.500 176.500 176.809 -0.309 RESID 86 (Y): CA 61.200 61.200 61.605 -0.405 RESID 86 (Y): CB 38.200 38.200 37.858 0.341 RESID 86 (Y): H 7.270 7.270 8.645 -1.375 RESID 87 (A): N 120.500 120.500 119.647 0.853 RESID 87 (A): HA 4.340 4.340 3.603 0.737 RESID 87 (A): C 181.900 181.900 180.316 1.584 RESID 87 (A): CA 54.400 54.400 53.933 0.467 RESID 87 (A): CB 18.400 18.400 17.939 0.461 RESID 87 (A): H 7.110 7.110 7.712 -0.602 RESID 88 (E): N 119.500 119.500 120.081 -0.581 RESID 88 (E): HA 3.980 3.980 4.006 -0.026 RESID 88 (E): C 178.800 178.800 178.480 0.320 RESID 88 (E): CA 59.300 59.300 58.828 0.472 RESID 88 (E): CB 30.500 30.500 29.521 0.979 RESID 88 (E): H 8.240 8.240 8.079 0.161 RESID 89 (L): N 115.100 115.100 117.218 -2.118 RESID 89 (L): HA 4.280 4.280 4.213 0.067 RESID 89 (L): C 176.900 176.900 177.430 -0.530 RESID 89 (L): CA 54.500 54.500 55.545 -1.045 RESID 89 (L): CB 42.800 42.800 42.315 0.485 RESID 89 (L): H 7.430 7.430 7.917 -0.487 RESID 90 (G): N 108.200 108.200 105.989 2.211 RESID 90 (G): C 176.900 176.900 175.834 1.066 RESID 90 (G): CA 47.000 47.000 45.584 1.416 RESID 90 (G): H 7.690 7.690 7.684 0.006 RESID 91 (L): N 113.000 113.000 120.285 -7.285 RESID 91 (L): HA 3.770 3.770 4.001 -0.231 RESID 91 (L): CA 55.700 55.700 57.597 -1.897 RESID 91 (L): CB 39.300 39.300 41.178 -1.878 RESID 91 (L): H 7.000 7.000 7.326 -0.326 RESID 92 (D): N 117.000 117.000 113.518 3.482 RESID 92 (D): HA 4.440 4.440 4.450 -0.010 RESID 92 (D): C 175.400 175.400 176.428 -1.028 RESID 92 (D): CA 54.800 54.800 54.862 -0.062 RESID 92 (D): CB 40.700 40.700 40.138 0.562 RESID 92 (D): H 8.510 8.510 7.788 0.722 RESID 93 (D): N 120.600 120.600 121.494 -0.894 RESID 93 (D): HA 4.580 4.580 4.614 -0.034 RESID 93 (D): C 176.000 176.000 176.859 -0.859 RESID 93 (D): CA 52.100 52.100 53.557 -1.457 RESID 93 (D): CB 41.500 41.500 40.849 0.651 RESID 93 (D): H 7.000 7.000 7.725 -0.725 RESID 94 (P): HA 4.300 4.300 4.296 0.004 RESID 94 (P): C 178.100 178.100 177.344 0.756 RESID 94 (P): CA 63.800 63.800 64.233 -0.433 RESID 94 (P): CB 32.200 32.200 31.861 0.339 RESID 95 (A): N 121.900 121.900 120.330 1.570 RESID 95 (A): HA 4.270 4.270 4.355 -0.085 RESID 95 (A): C 178.400 178.400 177.213 1.187 RESID 95 (A): CA 52.500 52.500 51.937 0.563 RESID 95 (A): CB 19.200 19.200 18.442 0.758 RESID 95 (A): H 8.610 8.610 8.163 0.447 RESID 96 (L): N 117.600 117.600 120.036 -2.436 RESID 96 (L): HA 4.170 4.170 4.618 -0.448 RESID 96 (L): C 177.600 177.600 176.566 1.034 RESID 96 (L): CA 55.500 55.500 54.533 0.967 RESID 96 (L): CB 42.400 42.400 43.340 -0.940 RESID 96 (L): H 7.010 7.010 7.566 -0.556 RESID 97 (S): N 119.200 119.200 113.077 6.123 RESID 97 (S): HA 4.360 4.360 4.773 -0.413 RESID 97 (S): C 174.400 174.400 174.322 0.078 RESID 97 (S): CA 57.300 57.300 57.179 0.120 RESID 97 (S): CB 64.900 64.900 66.121 -1.221 RESID 97 (S): H 8.620 8.620 8.029 0.591 RESID 98 (D): N 122.000 122.000 123.047 -1.047 RESID 98 (D): HA 4.270 4.270 4.449 -0.179 RESID 98 (D): C 178.100 178.100 178.089 0.011 RESID 98 (D): CA 57.800 57.800 57.329 0.471 RESID 98 (D): CB 40.100 40.100 40.649 -0.549 RESID 98 (D): H 9.050 9.050 8.782 0.268 RESID 99 (E): N 116.100 116.100 119.073 -2.973 RESID 99 (E): HA 3.790 3.790 4.014 -0.224 RESID 99 (E): C 176.800 176.800 178.700 -1.900 RESID 99 (E): CA 59.900 59.900 59.450 0.450 RESID 99 (E): CB 29.200 29.200 28.956 0.244 RESID 99 (E): H 8.250 8.250 8.884 -0.634 RESID 100 (V): N 118.000 118.000 116.243 1.757 RESID 100 (V): HA 3.810 3.810 3.936 -0.126 RESID 100 (V): C 179.200 179.200 177.684 1.516 RESID 100 (V): CA 65.600 65.600 65.175 0.425 RESID 100 (V): CB 31.400 31.400 31.586 -0.186 RESID 100 (V): H 7.290 7.290 7.302 -0.012 RESID 101 (L): N 120.100 120.100 120.836 -0.736 RESID 101 (L): HA 3.950 3.950 4.031 -0.081 RESID 101 (L): CA 58.100 58.100 58.204 -0.104 RESID 101 (L): CB 41.500 41.500 40.929 0.571 RESID 101 (L): H 7.610 7.610 7.744 -0.134 RESID 102 (I): N 118.900 118.900 119.542 -0.642 RESID 102 (I): HA 3.420 3.420 3.601 -0.181 RESID 102 (I): C 177.700 177.700 177.698 0.002 RESID 102 (I): CA 66.400 66.400 66.198 0.202 RESID 102 (I): CB 38.500 38.500 37.677 0.823 RESID 102 (I): H 8.260 8.260 8.623 -0.363 RESID 103 (D): N 118.000 118.000 120.151 -2.151 RESID 103 (D): HA 4.320 4.320 4.276 0.044 RESID 103 (D): C 179.400 179.400 178.342 1.058 RESID 103 (D): CA 57.800 57.800 57.367 0.432 RESID 103 (D): CB 40.100 40.100 40.612 -0.512 RESID 103 (D): H 8.080 8.080 8.009 0.071 RESID 104 (A): N 121.500 121.500 121.554 -0.054 RESID 104 (A): HA 4.070 4.070 4.160 -0.090 RESID 104 (A): C 179.900 179.900 179.592 0.308 RESID 104 (A): CA 55.400 55.400 54.731 0.669 RESID 104 (A): CB 17.700 17.700 18.466 -0.766 RESID 104 (A): H 8.210 8.210 7.914 0.296 RESID 105 (M): N 115.800 115.800 119.463 -3.663 RESID 105 (M): HA 3.940 3.940 4.110 -0.170 RESID 105 (M): C 176.700 176.700 178.452 -1.752 RESID 105 (M): CA 59.500 59.500 59.026 0.474 RESID 105 (M): CB 35.400 35.400 32.942 2.458 RESID 105 (M): H 7.520 7.520 7.713 -0.193 RESID 106 (I): N 118.100 118.100 115.065 3.035 RESID 106 (I): HA 4.020 4.020 3.891 0.129 RESID 106 (I): C 178.200 178.200 177.376 0.824 RESID 106 (I): CA 62.000 62.000 63.096 -1.095 RESID 106 (I): CB 36.700 36.700 36.430 0.270 RESID 106 (I): H 7.730 7.730 8.390 -0.660 RESID 107 (S): N 112.400 112.400 113.561 -1.161 RESID 107 (S): HA 4.340 4.340 4.403 -0.063 RESID 107 (S): C 174.800 174.800 175.124 -0.324 RESID 107 (S): CA 60.400 60.400 59.379 1.021 RESID 107 (S): CB 64.000 64.000 64.457 -0.457 RESID 107 (S): H 8.160 8.160 7.614 0.546 RESID 108 (N): N 116.400 116.400 120.229 -3.829 RESID 108 (N): HA 5.290 5.290 5.001 0.289 RESID 108 (N): CA 51.100 51.100 52.867 -1.768 RESID 108 (N): CB 40.200 40.200 38.880 1.320 RESID 108 (N): H 7.700 7.700 7.862 -0.162 RESID 109 (P): HA 4.770 4.770 4.390 0.380 RESID 109 (P): CA 65.800 65.800 64.846 0.954 RESID 109 (P): CB 32.200 32.200 31.805 0.395 RESID 110 (V): N 119.100 119.100 117.981 1.119 RESID 110 (V): HA 4.050 4.050 3.824 0.226 RESID 110 (V): C 175.200 175.200 176.157 -0.957 RESID 110 (V): CA 64.600 64.600 63.875 0.725 RESID 110 (V): CB 31.200 31.200 31.173 0.027 RESID 110 (V): H 8.280 8.280 7.691 0.589 RESID 111 (L): N 115.200 115.200 113.566 1.634 RESID 111 (L): CA 55.400 55.400 55.234 0.166 RESID 111 (L): CB 44.200 44.200 41.955 2.245 RESID 111 (L): H 8.420 8.420 7.246 1.174 RESID 112 (M): N 118.900 118.900 120.405 -1.505 RESID 112 (M): HA 4.060 4.060 4.232 -0.172 RESID 112 (M): CA 56.500 56.500 56.824 -0.324 RESID 112 (M): CB 35.600 35.600 31.906 3.694 RESID 112 (M): H 7.940 7.940 7.700 0.240 RESID 113 (N): N 125.800 125.800 123.475 2.325 RESID 113 (N): HA 4.640 4.640 4.883 -0.243 RESID 113 (N): C 170.700 170.700 176.047 -5.347 RESID 113 (N): CA 52.200 52.200 53.174 -0.974 RESID 113 (N): CB 36.900 36.900 38.529 -1.629 RESID 113 (N): H 9.140 9.140 8.352 0.788 RESID 114 (R): N 113.200 113.200 120.207 -7.007 RESID 114 (R): CA 53.800 53.800 58.987 -5.187 RESID 114 (R): CB 30.800 30.800 29.043 1.757 RESID 114 (R): H 7.970 7.970 8.110 -0.140 RESID 115 (P): HA 4.820 4.820 4.679 0.141 RESID 115 (P): C 175.400 175.400 175.872 -0.472 RESID 115 (P): CA 62.600 62.600 62.552 0.048 RESID 115 (P): CB 33.400 33.400 31.387 2.013 RESID 116 (V): N 124.500 124.500 127.577 -3.077 RESID 116 (V): HA 5.080 5.080 4.373 0.707 RESID 116 (V): C 174.500 174.500 174.210 0.290 RESID 116 (V): CA 62.500 62.500 60.886 1.614 RESID 116 (V): CB 33.000 33.000 34.694 -1.694 RESID 116 (V): H 7.840 7.840 8.871 -1.031 RESID 117 (V): N 128.000 128.000 128.162 -0.162 RESID 117 (V): HA 4.780 4.780 4.267 0.513 RESID 117 (V): CA 61.000 61.000 59.998 1.002 RESID 117 (V): CB 34.800 34.800 34.321 0.479 RESID 117 (V): H 8.670 8.670 9.125 -0.455 RESID 118 (V): N 125.700 125.700 129.751 -4.051 RESID 118 (V): C 175.700 175.700 174.286 1.414 RESID 118 (V): CA 61.200 61.200 61.124 0.076 RESID 118 (V): CB 35.000 35.000 32.749 2.251 RESID 118 (V): H 9.110 9.110 8.982 0.128 RESID 119 (T): N 118.500 118.500 118.763 -0.263 RESID 119 (T): HA 5.490 5.490 4.937 0.553 RESID 119 (T): CA 58.800 58.800 58.620 0.180 RESID 119 (T): CB 69.800 69.800 70.479 -0.679 RESID 119 (T): H 9.370 9.370 8.626 0.744 RESID 120 (P): HA 4.480 4.480 4.456 0.024 RESID 120 (P): C 177.800 177.800 176.586 1.214 RESID 120 (P): CA 65.100 65.100 64.432 0.668 RESID 120 (P): CB 32.300 32.300 31.599 0.701 RESID 121 (K): N 113.600 113.600 115.369 -1.769 RESID 121 (K): HA 4.260 4.260 4.459 -0.199 RESID 121 (K): C 176.400 176.400 176.246 0.154 RESID 121 (K): CA 57.200 57.200 55.685 1.515 RESID 121 (K): CB 33.800 33.800 33.545 0.255 RESID 121 (K): H 8.360 8.360 7.821 0.539 RESID 122 (G): N 108.400 108.400 107.641 0.759 RESID 122 (G): C 169.500 169.500 172.331 -2.831 RESID 122 (G): CA 45.100 45.100 45.044 0.056 RESID 122 (G): H 7.900 7.900 7.595 0.305 RESID 123 (V): N 117.100 117.100 120.644 -3.544 RESID 123 (V): HA 5.460 5.460 4.954 0.506 RESID 123 (V): C 176.100 176.100 174.280 1.820 RESID 123 (V): CA 60.000 60.000 59.774 0.226 RESID 123 (V): CB 34.800 34.800 35.033 -0.233 RESID 123 (V): H 8.080 8.080 8.392 -0.312 RESID 124 (R): N 122.300 122.300 126.433 -4.133 RESID 124 (R): HA 4.660 4.660 4.574 0.086 RESID 124 (R): C 174.800 174.800 174.040 0.760 RESID 124 (R): CA 54.400 54.400 54.311 0.089 RESID 124 (R): CB 35.900 35.900 34.281 1.619 RESID 124 (R): H 8.510 8.510 8.764 -0.254 RESID 125 (L): N 125.500 125.500 122.143 3.357 RESID 125 (L): HA 4.600 4.600 4.287 0.313 RESID 125 (L): C 176.500 176.500 178.394 -1.894 RESID 125 (L): CA 54.700 54.700 56.091 -1.391 RESID 125 (L): CB 40.900 40.900 42.843 -1.944 RESID 125 (L): H 8.860 8.860 8.667 0.193 RESID 126 (C): N 129.700 129.700 124.655 5.045 RESID 126 (C): HA 4.490 4.490 4.208 0.282 RESID 126 (C): C 172.000 172.000 174.263 -2.263 RESID 126 (C): CA 59.900 59.900 59.876 0.024 RESID 126 (C): CB 27.300 27.300 26.997 0.303 RESID 126 (C): H 8.540 8.540 8.728 -0.188 RESID 127 (R): N 117.500 117.500 119.340 -1.840 RESID 127 (R): HA 4.190 4.190 4.728 -0.538 RESID 127 (R): CA 53.200 53.200 52.901 0.299 RESID 127 (R): CB 33.400 33.400 31.746 1.654 RESID 127 (R): H 6.930 6.930 7.178 -0.248 RESID 128 (P): C 177.100 177.100 177.175 -0.075 RESID 128 (P): CA 63.200 63.200 62.415 0.785 RESID 128 (P): CB 35.300 35.300 32.590 2.711 RESID 129 (A): N 124.000 124.000 120.692 3.308 RESID 129 (A): HA 3.850 3.850 4.057 -0.207 RESID 129 (A): C 177.700 177.700 180.116 -2.416 RESID 129 (A): CA 55.200 55.200 54.990 0.210 RESID 129 (A): CB 19.900 19.900 18.463 1.437 RESID 129 (A): H 9.320 9.320 8.552 0.768 RESID 130 (E): N 111.600 111.600 117.463 -5.863 RESID 130 (E): HA 3.840 3.840 4.026 -0.186 RESID 130 (E): C 178.200 178.200 178.574 -0.374 RESID 130 (E): CA 60.500 60.500 59.525 0.975 RESID 130 (E): CB 28.100 28.100 29.431 -1.331 RESID 130 (E): H 9.490 9.490 8.739 0.750 RESID 131 (T): N 116.100 116.100 113.628 2.472 RESID 131 (T): HA 4.040 4.040 4.114 -0.074 RESID 131 (T): C 175.800 175.800 176.630 -0.830 RESID 131 (T): CA 65.600 65.600 65.848 -0.248 RESID 131 (T): CB 69.800 69.800 68.889 0.911 RESID 131 (T): H 7.940 7.940 7.720 0.220 RESID 132 (V): N 119.200 119.200 122.616 -3.416 RESID 132 (V): HA 3.880 3.880 3.719 0.161 RESID 132 (V): C 176.500 176.500 177.450 -0.950 RESID 132 (V): CA 64.100 64.100 65.687 -1.587 RESID 132 (V): CB 32.400 32.400 31.310 1.090 RESID 132 (V): H 8.130 8.130 7.690 0.440 RESID 133 (Q): N 118.500 118.500 118.310 0.190 RESID 133 (Q): HA 3.850 3.850 4.111 -0.261 RESID 133 (Q): C 178.500 178.500 177.610 0.890 RESID 133 (Q): CA 58.800 58.800 58.371 0.429 RESID 133 (Q): CB 28.000 28.000 28.296 -0.296 RESID 133 (Q): H 7.690 7.690 8.099 -0.409 RESID 134 (E): N 115.200 115.200 119.535 -4.335 RESID 134 (E): HA 4.140 4.140 4.168 -0.028 RESID 134 (E): C 177.000 177.000 178.048 -1.048 RESID 134 (E): CA 57.800 57.800 57.906 -0.106 RESID 134 (E): CB 29.900 29.900 30.027 -0.127 RESID 134 (E): H 7.620 7.620 7.766 -0.146 RESID 135 (L): N 115.600 115.600 119.590 -3.990 RESID 135 (L): HA 4.220 4.220 4.260 -0.040 RESID 135 (L): C 176.100 176.100 177.057 -0.957 RESID 135 (L): CA 53.800 53.800 56.406 -2.606 RESID 135 (L): CB 43.300 43.300 43.017 0.283 RESID 135 (L): H 7.740 7.740 7.671 0.069 N HA C CA CB H RESID 10 (G): 1.340 ----- 1.896 0.565 ----- -0.683 RESID 11 (T): 0.597 -0.393 ----- 0.783 -1.205 -0.190 RESID 12 (L): 1.990 -0.311 2.626 -0.239 -1.776 0.016 RESID 13 (E): -3.991 -0.276 1.883 1.263 -0.895 -0.195 RESID 14 (A): -0.079 -0.318 0.956 1.154 -0.939 0.016 RESID 15 (Q): -0.383 -0.291 0.653 0.214 -1.874 -0.070 RESID 16 (T): 0.334 0.140 -1.106 0.287 0.182 -0.169 RESID 17 (Q): 1.739 ----- -1.276 -1.867 1.512 -0.116 RESID 18 (G): 1.660 ----- ----- 0.312 ----- -0.081 RESID 19 (P): ----- 0.005 0.957 1.283 0.121 ----- RESID 20 (G): 1.644 ----- -0.096 -0.085 ----- 0.196 RESID 21 (S): -3.215 -0.243 0.647 0.927 0.509 -0.443 RESID 22 (M): 2.172 -0.348 -0.107 0.520 2.024 0.528 RESID 23 (D): -1.903 -0.314 ----- 0.842 0.107 -0.334 RESID 24 (V): 8.219 0.198 0.802 1.021 0.577 0.553 RESID 25 (T): 2.844 0.340 -0.833 0.195 0.274 0.590 RESID 26 (I): 0.207 0.829 -1.992 -0.506 1.974 0.118 RESID 27 (Y): 6.720 -0.226 ----- 2.881 -2.226 0.261 RESID 29 (N): ----- ----- ----- ----- 3.221 ----- RESID 30 (P): ----- 0.616 1.442 1.205 2.450 ----- RESID 31 (V): -11.745 -0.141 -0.775 1.639 -1.046 -1.022 RESID 32 (C): 2.919 0.186 ----- -0.421 2.559 -1.188 RESID 33 (G): ----- ----- 1.787 0.805 ----- ----- RESID 34 (T): 6.960 0.275 -0.717 1.099 -0.159 1.126 RESID 35 (S): 5.682 ----- 1.077 1.723 0.649 1.260 RESID 36 (R): -6.711 -0.130 0.616 2.105 1.152 0.522 RESID 37 (K): 0.955 0.024 0.719 0.203 0.317 0.223 RESID 38 (V): -0.002 -0.034 -0.174 1.280 0.103 0.663 RESID 39 (L): 0.830 ----- -0.953 0.392 1.112 0.006 RESID 40 (G): -3.525 ----- 0.000 0.380 ----- -0.022 RESID 41 (M): 0.462 -0.049 0.406 1.227 1.495 0.332 RESID 42 (I): 1.307 -0.022 -0.379 1.076 1.790 0.066 RESID 43 (R): -1.995 ----- 3.336 0.058 -0.625 -0.336 RESID 44 (E): 5.592 -0.212 0.311 1.042 -0.197 0.520 RESID 45 (A): -0.188 0.254 -0.531 -0.571 -1.259 -0.393 RESID 46 (G): 0.710 ----- 0.885 0.612 ----- 0.350 RESID 47 (I): 2.541 -0.206 0.146 -1.050 -1.183 -0.386 RESID 48 (E): 0.944 0.588 ----- -0.930 -1.091 -0.160 RESID 49 (P): ----- 0.014 -0.898 -0.668 -0.022 ----- RESID 50 (H): -4.077 -0.059 -0.930 0.462 -1.514 0.705 RESID 51 (V): 5.117 -0.418 0.218 0.584 0.457 0.032 RESID 52 (I): 0.249 -0.234 1.563 -0.736 -1.379 0.060 RESID 53 (E): 0.347 0.600 -1.196 -0.044 -1.639 0.379 RESID 54 (Y): -0.944 0.640 -1.720 -3.075 -1.994 0.245 RESID 55 (M): 0.940 ----- ----- ----- ----- -0.252 RESID 56 (K): ----- ----- 0.776 0.260 -4.072 ----- RESID 57 (T): -3.208 0.208 ----- ----- 0.973 -0.486 RESID 58 (P): ----- -0.021 1.638 0.066 0.268 ----- RESID 59 (L): 3.392 -0.182 ----- ----- -1.053 0.646 RESID 60 (P): ----- -0.155 0.904 -0.127 -0.368 ----- RESID 61 (R): 3.762 -0.154 0.204 1.054 1.005 0.134 RESID 62 (D): -7.718 -0.151 0.409 -0.118 -0.240 0.307 RESID 63 (M): 0.860 0.038 -1.506 -0.846 0.740 -0.759 RESID 64 (L): 0.504 -0.109 -0.770 0.126 -0.472 -0.458 RESID 65 (V): -2.625 -0.047 0.527 0.558 0.451 0.010 RESID 66 (E): 0.382 0.327 -0.819 -0.494 -0.016 -0.590 RESID 67 (L): 0.039 -0.174 0.832 0.689 -0.371 0.523 RESID 68 (L): 0.128 -0.352 0.589 0.508 0.106 -0.129 RESID 69 (R): 0.612 -0.231 2.288 1.139 -0.028 -0.423 RESID 70 (Q): 1.350 -0.176 1.764 1.193 0.874 0.684 RESID 71 (M): -1.341 -0.017 -1.584 -0.147 3.158 0.460 RESID 72 (A): 2.700 -0.497 -0.408 0.728 -5.271 0.578 RESID 73 (I): -6.770 ----- 0.137 0.127 2.438 -0.683 RESID 74 (S): -1.128 0.268 ----- -3.180 0.219 -0.289 RESID 75 (P): ----- 0.419 0.539 1.228 -0.098 ----- RESID 76 (R): -4.127 ----- 1.926 1.463 -0.628 -0.094 RESID 77 (A): 1.776 -0.288 1.347 2.819 -0.287 0.148 RESID 78 (L): -0.663 -0.000 -1.980 -2.374 0.321 0.349 RESID 79 (L): -2.179 0.695 2.041 0.360 5.101 -0.468 RESID 80 (R): -1.329 0.195 -2.272 -0.627 -0.394 0.691 RESID 81 (A): 0.719 -1.746 -0.902 -1.940 -0.474 -1.268 RESID 82 (K): -3.116 0.256 -0.721 -2.759 -0.937 -0.239 RESID 83 (E): -0.840 -0.149 ----- 1.087 1.381 -0.660 RESID 84 (A): ----- 0.296 1.587 0.006 -1.030 ----- RESID 85 (R): -2.924 0.107 0.067 -2.219 0.326 1.101 RESID 86 (Y): -1.874 -0.216 -0.309 -0.405 0.341 -1.375 RESID 87 (A): 0.853 0.737 1.584 0.467 0.461 -0.602 RESID 88 (E): -0.581 -0.026 0.320 0.472 0.979 0.161 RESID 89 (L): -2.118 0.067 -0.530 -1.045 0.485 -0.487 RESID 90 (G): 2.211 ----- 1.066 1.416 ----- 0.006 RESID 91 (L): -7.285 -0.231 ----- -1.897 -1.878 -0.326 RESID 92 (D): 3.482 -0.010 -1.028 -0.062 0.562 0.722 RESID 93 (D): -0.894 -0.034 -0.859 -1.457 0.651 -0.725 RESID 94 (P): ----- 0.004 0.756 -0.433 0.339 ----- RESID 95 (A): 1.570 -0.085 1.187 0.563 0.758 0.447 RESID 96 (L): -2.436 -0.448 1.034 0.967 -0.940 -0.556 RESID 97 (S): 6.123 -0.413 0.078 0.120 -1.221 0.591 RESID 98 (D): -1.047 -0.179 0.011 0.471 -0.549 0.268 RESID 99 (E): -2.973 -0.224 -1.900 0.450 0.244 -0.634 RESID 100 (V): 1.757 -0.126 1.516 0.425 -0.186 -0.012 RESID 101 (L): -0.736 -0.081 ----- -0.104 0.571 -0.134 RESID 102 (I): -0.642 -0.181 0.002 0.202 0.823 -0.363 RESID 103 (D): -2.151 0.044 1.058 0.432 -0.512 0.071 RESID 104 (A): -0.054 -0.090 0.308 0.669 -0.766 0.296 RESID 105 (M): -3.663 -0.170 -1.752 0.474 2.458 -0.193 RESID 106 (I): 3.035 0.129 0.824 -1.095 0.270 -0.660 RESID 107 (S): -1.161 -0.063 -0.324 1.021 -0.457 0.546 RESID 108 (N): -3.829 0.289 ----- -1.768 1.320 -0.162 RESID 109 (P): ----- 0.380 ----- 0.954 0.395 ----- RESID 110 (V): 1.119 0.226 -0.957 0.725 0.027 0.589 RESID 111 (L): 1.634 ----- ----- 0.166 2.245 1.174 RESID 112 (M): -1.505 -0.172 ----- -0.324 3.694 0.240 RESID 113 (N): 2.325 -0.243 -5.347 -0.974 -1.629 0.788 RESID 114 (R): -7.007 ----- ----- -5.187 1.757 -0.140 RESID 115 (P): ----- 0.141 -0.472 0.048 2.013 ----- RESID 116 (V): -3.077 0.707 0.290 1.614 -1.694 -1.031 RESID 117 (V): -0.162 0.513 ----- 1.002 0.479 -0.455 RESID 118 (V): -4.051 ----- 1.414 0.076 2.251 0.128 RESID 119 (T): -0.263 0.553 ----- 0.180 -0.679 0.744 RESID 120 (P): ----- 0.024 1.214 0.668 0.701 ----- RESID 121 (K): -1.769 -0.199 0.154 1.515 0.255 0.539 RESID 122 (G): 0.759 ----- -2.831 0.056 ----- 0.305 RESID 123 (V): -3.544 0.506 1.820 0.226 -0.233 -0.312 RESID 124 (R): -4.133 0.086 0.760 0.089 1.619 -0.254 RESID 125 (L): 3.357 0.313 -1.894 -1.391 -1.944 0.193 RESID 126 (C): 5.045 0.282 -2.263 0.024 0.303 -0.188 RESID 127 (R): -1.840 -0.538 ----- 0.299 1.654 -0.248 RESID 128 (P): ----- ----- -0.075 0.785 2.711 ----- RESID 129 (A): 3.308 -0.207 -2.416 0.210 1.437 0.768 RESID 130 (E): -5.863 -0.186 -0.374 0.975 -1.331 0.750 RESID 131 (T): 2.472 -0.074 -0.830 -0.248 0.911 0.220 RESID 132 (V): -3.416 0.161 -0.950 -1.587 1.090 0.440 RESID 133 (Q): 0.190 -0.261 0.890 0.429 -0.296 -0.409 RESID 134 (E): -4.335 -0.028 -1.048 -0.106 -0.127 -0.146 RESID 135 (L): -3.990 -0.040 -0.957 -2.606 0.283 0.069 DATA CS_STAT_INFO N RMS: 3.297 ppm Count: 110 Average Difference: 0.297 +/- 3.299 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 118 Average Difference: -0.033 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 1.348 ppm Count: 104 Average Difference: -0.072 +/- 1.353 ppm DATA CS_STAT_INFO CA RMS: 1.193 ppm Count: 122 Average Difference: -0.123 +/- 1.191 ppm DATA CS_STAT_INFO CB RMS: 1.498 ppm Count: 117 Average Difference: -0.165 +/- 1.496 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 110 Average Difference: -0.022 +/- 0.528 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 9 (M): C 176.700 176.700 173.767 2.933 RESID 9 (M): CA 55.600 55.600 55.213 0.387 RESID 9 (M): CB 32.700 32.700 35.976 -3.276 RESID 10 (G): N 109.800 109.800 109.758 0.042 RESID 10 (G): C 174.400 174.400 172.228 2.172 RESID 10 (G): CA 45.300 45.300 44.750 0.550 RESID 10 (G): H 8.480 8.480 8.713 -0.233 RESID 11 (T): N 113.500 113.500 115.998 -2.498 RESID 11 (T): HA 4.330 4.330 4.536 -0.206 RESID 11 (T): CA 62.100 62.100 62.071 0.029 RESID 11 (T): CB 69.900 69.900 70.400 -0.500 RESID 11 (T): H 8.080 8.080 8.231 -0.151 RESID 12 (L): N 123.900 123.900 121.786 2.114 RESID 12 (L): HA 4.310 4.310 4.690 -0.380 RESID 12 (L): C 177.700 177.700 174.827 2.873 RESID 12 (L): CA 55.800 55.800 54.269 1.531 RESID 12 (L): CB 42.200 42.200 45.764 -3.564 RESID 12 (L): H 8.390 8.390 8.092 0.298 RESID 13 (E): N 121.300 121.300 118.601 2.699 RESID 13 (E): HA 4.200 4.200 4.759 -0.559 RESID 13 (E): C 176.500 176.500 174.647 1.853 RESID 13 (E): CA 57.100 57.100 56.178 0.921 RESID 13 (E): CB 29.900 29.900 30.648 -0.748 RESID 13 (E): H 8.430 8.430 8.455 -0.025 RESID 14 (A): N 124.100 124.100 125.796 -1.696 RESID 14 (A): HA 4.270 4.270 4.483 -0.213 RESID 14 (A): C 177.900 177.900 174.762 3.138 RESID 14 (A): CA 52.800 52.800 52.129 0.671 RESID 14 (A): CB 19.200 19.200 20.858 -1.658 RESID 14 (A): H 8.270 8.270 8.201 0.069 RESID 15 (Q): N 118.900 118.900 118.510 0.390 RESID 15 (Q): HA 4.240 4.240 4.626 -0.386 RESID 15 (Q): C 176.500 176.500 174.663 1.837 RESID 15 (Q): CA 55.800 55.800 55.836 -0.036 RESID 15 (Q): CB 29.400 29.400 30.771 -1.371 RESID 15 (Q): H 8.360 8.360 8.379 -0.019 RESID 16 (T): N 114.900 114.900 116.283 -1.383 RESID 16 (T): HA 4.360 4.360 4.595 -0.235 RESID 16 (T): C 174.600 174.600 173.755 0.845 RESID 16 (T): CA 61.900 61.900 61.662 0.238 RESID 16 (T): CB 69.800 69.800 69.951 -0.151 RESID 16 (T): H 8.190 8.190 8.224 -0.034 RESID 17 (Q): N 122.100 122.100 120.392 1.708 RESID 17 (Q): C 176.100 176.100 175.787 0.313 RESID 17 (Q): CA 55.700 55.700 54.467 1.233 RESID 17 (Q): CB 29.700 29.700 30.502 -0.802 RESID 17 (Q): H 8.440 8.440 8.475 -0.035 RESID 18 (G): N 110.100 110.100 108.244 1.856 RESID 18 (G): CA 44.700 44.700 44.519 0.181 RESID 18 (G): H 8.370 8.370 8.299 0.071 RESID 19 (P): HA 4.440 4.440 4.506 -0.066 RESID 19 (P): C 177.700 177.700 177.060 0.640 RESID 19 (P): CA 63.700 63.700 62.421 1.279 RESID 19 (P): CB 32.400 32.400 32.507 -0.107 RESID 20 (G): N 109.200 109.200 107.516 1.684 RESID 20 (G): C 174.400 174.400 174.454 -0.054 RESID 20 (G): CA 45.400 45.400 45.665 -0.265 RESID 20 (G): H 8.620 8.620 8.341 0.279 RESID 21 (S): N 115.000 115.000 119.605 -4.605 RESID 21 (S): HA 4.420 4.420 4.619 -0.199 RESID 21 (S): C 174.600 174.600 174.206 0.394 RESID 21 (S): CA 58.600 58.600 57.457 1.143 RESID 21 (S): CB 64.100 64.100 63.980 0.120 RESID 21 (S): H 8.180 8.180 8.435 -0.255 RESID 22 (M): N 121.500 121.500 119.791 1.709 RESID 22 (M): HA 4.440 4.440 4.530 -0.090 RESID 22 (M): C 175.100 175.100 175.375 -0.275 RESID 22 (M): CA 55.600 55.600 56.220 -0.620 RESID 22 (M): CB 33.600 33.600 31.079 2.521 RESID 22 (M): H 8.340 8.340 7.783 0.557 RESID 23 (D): N 123.000 123.000 124.754 -1.754 RESID 23 (D): HA 4.610 4.610 4.897 -0.287 RESID 23 (D): CA 54.800 54.800 54.157 0.643 RESID 23 (D): CB 41.700 41.700 41.967 -0.267 RESID 23 (D): H 8.170 8.170 8.325 -0.155 RESID 24 (V): N 123.200 123.200 120.890 2.310 RESID 24 (V): HA 5.040 5.040 4.772 0.268 RESID 24 (V): C 174.900 174.900 173.772 1.128 RESID 24 (V): CA 60.900 60.900 59.927 0.973 RESID 24 (V): CB 35.100 35.100 34.648 0.452 RESID 24 (V): H 8.210 8.210 8.065 0.145 RESID 25 (T): N 124.200 124.200 124.327 -0.127 RESID 25 (T): HA 5.310 5.310 4.829 0.481 RESID 25 (T): C 172.300 172.300 173.471 -1.171 RESID 25 (T): CA 61.800 61.800 60.973 0.827 RESID 25 (T): CB 71.600 71.600 69.674 1.927 RESID 25 (T): H 9.170 9.170 8.674 0.496 RESID 26 (I): N 122.500 122.500 124.065 -1.565 RESID 26 (I): HA 5.270 5.270 4.774 0.496 RESID 26 (I): C 172.200 172.200 174.245 -2.045 RESID 26 (I): CA 57.700 57.700 58.002 -0.302 RESID 26 (I): CB 42.300 42.300 39.192 3.108 RESID 26 (I): H 8.910 8.910 8.781 0.129 RESID 27 (Y): N 129.400 129.400 126.274 3.126 RESID 27 (Y): HA 5.180 5.180 5.175 0.005 RESID 27 (Y): CA 58.500 58.500 56.722 1.778 RESID 27 (Y): CB 37.100 37.100 38.914 -1.814 RESID 27 (Y): H 9.090 9.090 9.114 -0.024 RESID 29 (N): CB 42.700 42.700 39.634 3.066 RESID 30 (P): HA 4.850 4.850 4.352 0.498 RESID 30 (P): C 177.000 177.000 175.664 1.336 RESID 30 (P): CA 64.200 64.200 63.052 1.148 RESID 30 (P): CB 32.700 32.700 30.050 2.650 RESID 31 (V): N 112.100 112.100 123.777 -11.677 RESID 31 (V): HA 4.160 4.160 4.371 -0.211 RESID 31 (V): C 175.000 175.000 175.282 -0.282 RESID 31 (V): CA 62.000 62.000 60.394 1.607 RESID 31 (V): CB 31.500 31.500 34.346 -2.846 RESID 31 (V): H 7.290 7.290 8.451 -1.161 RESID 32 (C): N 126.100 126.100 126.472 -0.372 RESID 32 (C): HA 4.360 4.360 4.326 0.034 RESID 32 (C): CA 59.300 59.300 60.069 -0.769 RESID 32 (C): CB 31.200 31.200 27.451 3.749 RESID 32 (C): H 7.780 7.780 9.036 -1.256 RESID 33 (G): C 177.400 177.400 175.733 1.667 RESID 33 (G): CA 47.700 47.700 46.037 1.663 RESID 34 (T): N 123.700 123.700 120.156 3.544 RESID 34 (T): HA 4.250 4.250 3.997 0.253 RESID 34 (T): C 175.600 175.600 176.103 -0.503 RESID 34 (T): CA 67.600 67.600 66.461 1.139 RESID 34 (T): CB 68.700 68.700 68.668 0.032 RESID 34 (T): H 9.110 9.110 7.781 1.329 RESID 35 (S): N 123.600 123.600 117.480 6.120 RESID 35 (S): C 177.900 177.900 176.304 1.596 RESID 35 (S): CA 63.800 63.800 62.290 1.510 RESID 35 (S): CB 63.800 63.800 63.419 0.381 RESID 35 (S): H 9.530 9.530 8.424 1.106 RESID 36 (R): N 113.400 113.400 120.685 -7.285 RESID 36 (R): HA 4.000 4.000 4.160 -0.160 RESID 36 (R): C 179.200 179.200 178.561 0.639 RESID 36 (R): CA 61.300 61.300 58.536 2.764 RESID 36 (R): CB 31.300 31.300 29.329 1.971 RESID 36 (R): H 8.740 8.740 8.466 0.273 RESID 37 (K): N 121.900 121.900 120.763 1.137 RESID 37 (K): HA 4.140 4.140 4.048 0.092 RESID 37 (K): C 179.400 179.400 178.852 0.548 RESID 37 (K): CA 59.700 59.700 59.551 0.149 RESID 37 (K): CB 32.600 32.600 32.356 0.244 RESID 37 (K): H 7.980 7.980 7.990 -0.010 RESID 38 (V): N 120.900 120.900 119.734 1.166 RESID 38 (V): HA 3.620 3.620 3.604 0.016 RESID 38 (V): C 177.300 177.300 177.817 -0.517 RESID 38 (V): CA 67.300 67.300 67.248 0.052 RESID 38 (V): CB 31.900 31.900 31.695 0.205 RESID 38 (V): H 8.670 8.670 8.045 0.625 RESID 39 (L): N 120.200 120.200 119.391 0.809 RESID 39 (L): C 178.300 178.300 179.363 -1.063 RESID 39 (L): CA 58.600 58.600 57.964 0.636 RESID 39 (L): CB 41.600 41.600 41.185 0.414 RESID 39 (L): H 8.300 8.300 8.363 -0.063 RESID 40 (G): N 103.600 103.600 106.927 -3.327 RESID 40 (G): C 176.600 176.600 176.305 0.295 RESID 40 (G): CA 47.400 47.400 46.916 0.485 RESID 40 (G): H 8.050 8.050 8.257 -0.207 RESID 41 (M): N 122.300 122.300 122.119 0.181 RESID 41 (M): HA 4.030 4.030 4.096 -0.066 RESID 41 (M): C 179.200 179.200 178.927 0.273 RESID 41 (M): CA 59.900 59.900 58.687 1.213 RESID 41 (M): CB 33.600 33.600 32.075 1.525 RESID 41 (M): H 8.310 8.310 7.804 0.506 RESID 42 (I): N 120.600 120.600 119.087 1.513 RESID 42 (I): HA 3.540 3.540 3.584 -0.044 RESID 42 (I): C 177.600 177.600 177.980 -0.380 RESID 42 (I): CA 66.200 66.200 65.090 1.110 RESID 42 (I): CB 39.100 39.100 37.249 1.851 RESID 42 (I): H 8.260 8.260 8.296 -0.036 RESID 43 (R): N 117.200 117.200 119.353 -2.153 RESID 43 (R): C 182.100 182.100 178.825 3.275 RESID 43 (R): CA 59.100 59.100 59.090 0.010 RESID 43 (R): CB 29.400 29.400 30.119 -0.720 RESID 43 (R): H 7.810 7.810 8.056 -0.246 RESID 44 (E): N 122.200 122.200 117.125 5.075 RESID 44 (E): HA 4.050 4.050 4.238 -0.188 RESID 44 (E): C 177.600 177.600 177.198 0.402 RESID 44 (E): CA 59.100 59.100 58.128 0.972 RESID 44 (E): CB 29.500 29.500 29.771 -0.271 RESID 44 (E): H 8.670 8.670 8.158 0.512 RESID 45 (A): N 120.400 120.400 120.500 -0.100 RESID 45 (A): HA 4.420 4.420 4.180 0.240 RESID 45 (A): C 177.300 177.300 177.987 -0.687 RESID 45 (A): CA 52.500 52.500 53.044 -0.544 RESID 45 (A): CB 18.400 18.400 19.539 -1.139 RESID 45 (A): H 7.430 7.430 7.677 -0.247 RESID 46 (G): N 106.000 106.000 105.541 0.459 RESID 46 (G): C 173.800 173.800 173.107 0.693 RESID 46 (G): CA 45.300 45.300 44.686 0.614 RESID 46 (G): H 8.080 8.080 7.753 0.327 RESID 47 (I): N 121.500 121.500 119.021 2.479 RESID 47 (I): HA 4.100 4.100 4.401 -0.301 RESID 47 (I): C 174.100 174.100 173.582 0.518 RESID 47 (I): CA 59.700 59.700 60.156 -0.456 RESID 47 (I): CB 41.100 41.100 42.289 -1.189 RESID 47 (I): H 7.180 7.180 7.500 -0.320 RESID 48 (E): N 127.000 127.000 124.248 2.752 RESID 48 (E): HA 5.200 5.200 4.679 0.521 RESID 48 (E): CA 51.300 51.300 53.286 -1.986 RESID 48 (E): CB 29.400 29.400 30.019 -0.619 RESID 48 (E): H 8.440 8.440 8.558 -0.118 RESID 49 (P): HA 4.640 4.640 4.631 0.009 RESID 49 (P): C 175.200 175.200 176.012 -0.812 RESID 49 (P): CA 61.900 61.900 62.533 -0.633 RESID 49 (P): CB 32.700 32.700 32.709 -0.009 RESID 50 (H): N 119.000 119.000 121.702 -2.702 RESID 50 (H): HA 4.700 4.700 4.741 -0.041 RESID 50 (H): C 174.200 174.200 174.762 -0.562 RESID 50 (H): CA 55.400 55.400 54.615 0.785 RESID 50 (H): CB 29.100 29.100 31.294 -2.193 RESID 50 (H): H 9.160 9.160 8.906 0.254 RESID 51 (V): N 128.400 128.400 125.562 2.838 RESID 51 (V): HA 4.240 4.240 4.251 -0.011 RESID 51 (V): C 175.600 175.600 174.629 0.971 RESID 51 (V): CA 62.200 62.200 62.125 0.075 RESID 51 (V): CB 32.200 32.200 31.939 0.261 RESID 51 (V): H 8.760 8.760 8.610 0.150 RESID 52 (I): N 129.400 129.400 127.958 1.442 RESID 52 (I): HA 4.220 4.220 4.301 -0.081 RESID 52 (I): C 176.500 176.500 174.935 1.565 RESID 52 (I): CA 60.300 60.300 59.094 1.206 RESID 52 (I): CB 38.200 38.200 39.667 -1.467 RESID 52 (I): H 9.000 9.000 8.847 0.153 RESID 53 (E): N 129.900 129.900 127.112 2.788 RESID 53 (E): HA 5.130 5.130 4.606 0.524 RESID 53 (E): C 174.200 174.200 175.336 -1.136 RESID 53 (E): CA 55.900 55.900 54.656 1.244 RESID 53 (E): CB 28.300 28.300 29.083 -0.783 RESID 53 (E): H 9.180 9.180 8.639 0.541 RESID 54 (Y): N 124.200 124.200 126.845 -2.645 RESID 54 (Y): HA 5.200 5.200 4.648 0.552 RESID 54 (Y): C 174.200 174.200 173.292 0.908 RESID 54 (Y): CA 54.100 54.100 58.147 -4.047 RESID 54 (Y): CB 38.000 38.000 40.586 -2.586 RESID 54 (Y): H 8.460 8.460 8.283 0.177 RESID 55 (M): N 121.900 121.900 122.837 -0.937 RESID 55 (M): H 7.660 7.660 7.740 -0.080 RESID 56 (K): C 176.700 176.700 175.590 1.110 RESID 56 (K): CA 56.900 56.900 56.632 0.268 RESID 56 (K): CB 29.200 29.200 33.932 -4.732 RESID 57 (T): N 114.700 114.700 113.611 1.089 RESID 57 (T): HA 4.720 4.720 4.106 0.614 RESID 57 (T): CB 70.500 70.500 67.962 2.538 RESID 57 (T): H 7.940 7.940 8.413 -0.473 RESID 58 (P): HA 4.700 4.700 4.472 0.228 RESID 58 (P): C 177.400 177.400 177.082 0.318 RESID 58 (P): CA 62.800 62.800 62.618 0.182 RESID 58 (P): CB 32.600 32.600 32.057 0.543 RESID 59 (L): N 125.300 125.300 123.599 1.701 RESID 59 (L): HA 4.580 4.580 4.446 0.134 RESID 59 (L): CB 42.300 42.300 40.791 1.509 RESID 59 (L): H 8.760 8.760 8.040 0.720 RESID 60 (P): HA 4.510 4.510 4.642 -0.132 RESID 60 (P): C 178.400 178.400 177.867 0.533 RESID 60 (P): CA 62.100 62.100 62.170 -0.070 RESID 60 (P): CB 32.300 32.300 32.779 -0.478 RESID 61 (R): N 125.800 125.800 120.271 5.529 RESID 61 (R): HA 3.700 3.700 3.839 -0.139 RESID 61 (R): C 177.800 177.800 177.869 -0.069 RESID 61 (R): CA 60.800 60.800 59.994 0.806 RESID 61 (R): CB 30.400 30.400 29.362 1.038 RESID 61 (R): H 8.980 8.980 8.751 0.229 RESID 62 (D): N 113.300 113.300 120.183 -6.883 RESID 62 (D): HA 4.240 4.240 4.403 -0.163 RESID 62 (D): C 179.100 179.100 178.553 0.547 RESID 62 (D): CA 57.000 57.000 57.128 -0.128 RESID 62 (D): CB 39.700 39.700 40.389 -0.689 RESID 62 (D): H 8.820 8.820 8.401 0.419 RESID 63 (M): N 118.800 118.800 117.211 1.589 RESID 63 (M): HA 4.460 4.460 4.155 0.305 RESID 63 (M): C 177.700 177.700 178.835 -1.135 RESID 63 (M): CA 57.200 57.200 58.104 -0.904 RESID 63 (M): CB 32.500 32.500 31.670 0.830 RESID 63 (M): H 7.340 7.340 8.071 -0.731 RESID 64 (L): N 121.000 121.000 120.080 0.920 RESID 64 (L): HA 3.960 3.960 4.078 -0.118 RESID 64 (L): C 178.000 178.000 178.769 -0.769 RESID 64 (L): CA 58.300 58.300 58.074 0.226 RESID 64 (L): CB 41.400 41.400 41.391 0.009 RESID 64 (L): H 7.570 7.570 7.971 -0.401 RESID 65 (V): N 117.200 117.200 120.567 -3.367 RESID 65 (V): HA 3.430 3.430 3.525 -0.095 RESID 65 (V): C 178.500 178.500 177.862 0.638 RESID 65 (V): CA 67.600 67.600 67.802 -0.202 RESID 65 (V): CB 32.000 32.000 31.394 0.606 RESID 65 (V): H 8.250 8.250 8.098 0.152 RESID 66 (E): N 120.200 120.200 119.989 0.211 RESID 66 (E): HA 4.340 4.340 4.042 0.298 RESID 66 (E): C 178.500 178.500 179.436 -0.936 RESID 66 (E): CA 58.700 58.700 59.575 -0.875 RESID 66 (E): CB 29.200 29.200 29.632 -0.432 RESID 66 (E): H 7.510 7.510 7.858 -0.348 RESID 67 (L): N 121.100 121.100 119.343 1.757 RESID 67 (L): HA 3.990 3.990 4.078 -0.088 RESID 67 (L): C 179.400 179.400 178.947 0.453 RESID 67 (L): CA 58.400 58.400 57.802 0.598 RESID 67 (L): CB 41.800 41.800 42.268 -0.468 RESID 67 (L): H 8.480 8.480 7.931 0.549 RESID 68 (L): N 118.500 118.500 117.453 1.047 RESID 68 (L): HA 3.780 3.780 4.224 -0.444 RESID 68 (L): C 179.100 179.100 178.263 0.837 RESID 68 (L): CA 58.700 58.700 57.861 0.839 RESID 68 (L): CB 41.400 41.400 41.431 -0.031 RESID 68 (L): H 8.250 8.250 8.298 -0.048 RESID 69 (R): N 119.200 119.200 118.605 0.595 RESID 69 (R): HA 4.050 4.050 4.289 -0.239 RESID 69 (R): C 180.400 180.400 178.000 2.400 RESID 69 (R): CA 59.500 59.500 58.349 1.151 RESID 69 (R): CB 30.100 30.100 30.188 -0.088 RESID 69 (R): H 7.950 7.950 8.454 -0.504 RESID 70 (Q): N 118.500 118.500 117.198 1.302 RESID 70 (Q): HA 4.030 4.030 4.163 -0.133 RESID 70 (Q): C 179.900 179.900 178.032 1.868 RESID 70 (Q): CA 58.900 58.900 57.674 1.226 RESID 70 (Q): CB 29.400 29.400 28.465 0.935 RESID 70 (Q): H 8.450 8.450 7.758 0.692 RESID 71 (M): N 117.500 117.500 119.872 -2.372 RESID 71 (M): HA 4.140 4.140 4.041 0.099 RESID 71 (M): C 175.200 175.200 176.451 -1.251 RESID 71 (M): CA 58.200 58.200 58.509 -0.309 RESID 71 (M): CB 36.200 36.200 32.900 3.300 RESID 71 (M): H 8.380 8.380 7.853 0.527 RESID 72 (A): N 120.400 120.400 117.674 2.726 RESID 72 (A): HA 4.030 4.030 4.521 -0.491 RESID 72 (A): C 176.600 176.600 176.923 -0.323 RESID 72 (A): CA 52.800 52.800 51.997 0.803 RESID 72 (A): CB 16.500 16.500 21.623 -5.123 RESID 72 (A): H 8.100 8.100 7.471 0.629 RESID 73 (I): N 108.600 108.600 115.090 -6.490 RESID 73 (I): C 174.700 174.700 174.513 0.187 RESID 73 (I): CA 58.900 58.900 58.694 0.206 RESID 73 (I): CB 41.600 41.600 39.186 2.414 RESID 73 (I): H 7.240 7.240 8.003 -0.763 RESID 74 (S): N 116.500 116.500 117.872 -1.372 RESID 74 (S): HA 4.780 4.780 4.541 0.239 RESID 74 (S): CA 55.900 55.900 59.036 -3.136 RESID 74 (S): CB 63.500 63.500 63.009 0.491 RESID 74 (S): H 8.290 8.290 8.603 -0.313 RESID 75 (P): HA 4.760 4.760 4.339 0.421 RESID 75 (P): C 178.200 178.200 178.273 -0.073 RESID 75 (P): CA 65.600 65.600 64.346 1.254 RESID 75 (P): CB 32.100 32.100 31.968 0.132 RESID 76 (R): N 114.400 114.400 120.318 -5.918 RESID 76 (R): C 178.100 178.100 175.664 2.436 RESID 76 (R): CA 60.000 60.000 58.557 1.443 RESID 76 (R): CB 29.400 29.400 29.967 -0.567 RESID 76 (R): H 8.340 8.340 8.542 -0.202 RESID 77 (A): N 119.400 119.400 117.798 1.602 RESID 77 (A): HA 4.230 4.230 4.507 -0.277 RESID 77 (A): C 178.100 178.100 176.774 1.326 RESID 77 (A): CA 53.800 53.800 51.059 2.741 RESID 77 (A): CB 18.600 18.600 18.964 -0.364 RESID 77 (A): H 7.720 7.720 7.524 0.196 RESID 78 (L): N 119.400 119.400 120.262 -0.862 RESID 78 (L): HA 4.380 4.380 4.388 -0.008 RESID 78 (L): C 174.800 174.800 176.719 -1.919 RESID 78 (L): CA 52.900 52.900 54.997 -2.097 RESID 78 (L): CB 44.100 44.100 43.322 0.778 RESID 78 (L): H 7.610 7.610 7.345 0.265 RESID 79 (L): N 118.700 118.700 120.512 -1.812 RESID 79 (L): HA 4.650 4.650 3.959 0.691 RESID 79 (L): C 178.900 178.900 176.789 2.111 RESID 79 (L): CA 55.100 55.100 54.839 0.261 RESID 79 (L): CB 44.600 44.600 39.519 5.081 RESID 79 (L): H 7.220 7.220 7.722 -0.502 RESID 80 (R): N 124.000 124.000 124.951 -0.951 RESID 80 (R): HA 4.220 4.220 4.021 0.199 RESID 80 (R): C 174.800 174.800 176.619 -1.819 RESID 80 (R): CA 56.200 56.200 56.709 -0.509 RESID 80 (R): CB 30.700 30.700 31.382 -0.682 RESID 80 (R): H 8.780 8.780 8.155 0.625 RESID 81 (A): N 124.400 124.400 123.911 0.489 RESID 81 (A): HA 2.490 2.490 4.206 -1.716 RESID 81 (A): C 177.600 177.600 178.348 -0.748 RESID 81 (A): CA 52.700 52.700 54.675 -1.975 RESID 81 (A): CB 18.600 18.600 18.912 -0.312 RESID 81 (A): H 7.420 7.420 8.546 -1.126 RESID 82 (K): N 114.500 114.500 117.246 -2.746 RESID 82 (K): HA 4.250 4.250 4.101 0.149 RESID 82 (K): C 177.700 177.700 178.133 -0.433 RESID 82 (K): CA 55.800 55.800 58.312 -2.513 RESID 82 (K): CB 31.400 31.400 31.963 -0.563 RESID 82 (K): H 8.190 8.190 8.235 -0.045 RESID 83 (E): N 118.700 118.700 119.462 -0.762 RESID 83 (E): HA 4.200 4.200 4.373 -0.173 RESID 83 (E): CA 55.800 55.800 55.046 0.754 RESID 83 (E): CB 29.300 29.300 27.147 2.153 RESID 83 (E): H 7.120 7.120 7.796 -0.676 RESID 84 (A): HA 4.210 4.210 3.896 0.314 RESID 84 (A): C 180.900 180.900 179.039 1.861 RESID 84 (A): CA 55.700 55.700 55.779 -0.079 RESID 84 (A): CB 17.800 17.800 18.694 -0.894 RESID 85 (R): N 115.800 115.800 118.355 -2.555 RESID 85 (R): HA 4.060 4.060 3.948 0.112 RESID 85 (R): C 178.200 178.200 178.401 -0.201 RESID 85 (R): CA 56.900 56.900 58.524 -1.624 RESID 85 (R): CB 29.900 29.900 29.230 0.670 RESID 85 (R): H 9.280 9.280 8.251 1.029 RESID 86 (Y): N 118.300 118.300 120.764 -2.464 RESID 86 (Y): HA 3.840 3.840 4.066 -0.226 RESID 86 (Y): C 176.500 176.500 176.655 -0.155 RESID 86 (Y): CA 61.200 61.200 61.629 -0.429 RESID 86 (Y): CB 38.200 38.200 37.621 0.579 RESID 86 (Y): H 7.270 7.270 8.689 -1.419 RESID 87 (A): N 120.500 120.500 119.842 0.658 RESID 87 (A): HA 4.340 4.340 3.608 0.732 RESID 87 (A): C 181.900 181.900 180.324 1.576 RESID 87 (A): CA 54.400 54.400 53.931 0.469 RESID 87 (A): CB 18.400 18.400 17.950 0.450 RESID 87 (A): H 7.110 7.110 7.663 -0.553 RESID 88 (E): N 119.500 119.500 120.083 -0.583 RESID 88 (E): HA 3.980 3.980 4.007 -0.027 RESID 88 (E): C 178.800 178.800 178.490 0.310 RESID 88 (E): CA 59.300 59.300 58.812 0.488 RESID 88 (E): CB 30.500 30.500 29.515 0.985 RESID 88 (E): H 8.240 8.240 8.127 0.113 RESID 89 (L): N 115.100 115.100 117.198 -2.098 RESID 89 (L): HA 4.280 4.280 4.209 0.071 RESID 89 (L): C 176.900 176.900 177.442 -0.542 RESID 89 (L): CA 54.500 54.500 55.554 -1.054 RESID 89 (L): CB 42.800 42.800 42.319 0.481 RESID 89 (L): H 7.430 7.430 7.900 -0.470 RESID 90 (G): N 108.200 108.200 105.948 2.252 RESID 90 (G): C 176.900 176.900 175.818 1.082 RESID 90 (G): CA 47.000 47.000 45.571 1.429 RESID 90 (G): H 7.690 7.690 7.693 -0.003 RESID 91 (L): N 113.000 113.000 120.016 -7.016 RESID 91 (L): HA 3.770 3.770 4.037 -0.267 RESID 91 (L): CA 55.700 55.700 57.484 -1.784 RESID 91 (L): CB 39.300 39.300 41.178 -1.878 RESID 91 (L): H 7.000 7.000 7.402 -0.402 RESID 92 (D): N 117.000 117.000 115.399 1.601 RESID 92 (D): HA 4.440 4.440 4.447 -0.007 RESID 92 (D): C 175.400 175.400 176.555 -1.155 RESID 92 (D): CA 54.800 54.800 55.056 -0.256 RESID 92 (D): CB 40.700 40.700 40.161 0.539 RESID 92 (D): H 8.510 8.510 7.859 0.651 RESID 93 (D): N 120.600 120.600 121.514 -0.914 RESID 93 (D): HA 4.580 4.580 4.611 -0.031 RESID 93 (D): C 176.000 176.000 176.929 -0.929 RESID 93 (D): CA 52.100 52.100 53.478 -1.378 RESID 93 (D): CB 41.500 41.500 40.874 0.626 RESID 93 (D): H 7.000 7.000 7.711 -0.711 RESID 94 (P): HA 4.300 4.300 4.275 0.025 RESID 94 (P): C 178.100 178.100 177.142 0.958 RESID 94 (P): CA 63.800 63.800 64.166 -0.366 RESID 94 (P): CB 32.200 32.200 32.050 0.150 RESID 95 (A): N 121.900 121.900 119.251 2.649 RESID 95 (A): HA 4.270 4.270 4.215 0.056 RESID 95 (A): C 178.400 178.400 177.372 1.028 RESID 95 (A): CA 52.500 52.500 52.070 0.430 RESID 95 (A): CB 19.200 19.200 18.542 0.658 RESID 95 (A): H 8.610 8.610 8.042 0.568 RESID 96 (L): N 117.600 117.600 119.105 -1.505 RESID 96 (L): HA 4.170 4.170 4.288 -0.118 RESID 96 (L): C 177.600 177.600 175.937 1.663 RESID 96 (L): CA 55.500 55.500 54.961 0.539 RESID 96 (L): CB 42.400 42.400 42.694 -0.294 RESID 96 (L): H 7.010 7.010 7.294 -0.284 RESID 97 (S): N 119.200 119.200 111.792 7.408 RESID 97 (S): HA 4.360 4.360 4.686 -0.326 RESID 97 (S): C 174.400 174.400 174.292 0.108 RESID 97 (S): CA 57.300 57.300 57.209 0.091 RESID 97 (S): CB 64.900 64.900 66.105 -1.205 RESID 97 (S): H 8.620 8.620 8.072 0.548 RESID 98 (D): N 122.000 122.000 124.086 -2.086 RESID 98 (D): HA 4.270 4.270 4.399 -0.129 RESID 98 (D): C 178.100 178.100 178.408 -0.308 RESID 98 (D): CA 57.800 57.800 57.375 0.425 RESID 98 (D): CB 40.100 40.100 40.640 -0.540 RESID 98 (D): H 9.050 9.050 8.818 0.233 RESID 99 (E): N 116.100 116.100 119.108 -3.008 RESID 99 (E): HA 3.790 3.790 4.030 -0.240 RESID 99 (E): C 176.800 176.800 178.817 -2.017 RESID 99 (E): CA 59.900 59.900 59.529 0.371 RESID 99 (E): CB 29.200 29.200 29.250 -0.050 RESID 99 (E): H 8.250 8.250 8.695 -0.445 RESID 100 (V): N 118.000 118.000 117.903 0.097 RESID 100 (V): HA 3.810 3.810 3.854 -0.044 RESID 100 (V): C 179.200 179.200 177.795 1.405 RESID 100 (V): CA 65.600 65.600 65.229 0.371 RESID 100 (V): CB 31.400 31.400 30.895 0.505 RESID 100 (V): H 7.290 7.290 7.527 -0.237 RESID 101 (L): N 120.100 120.100 120.690 -0.590 RESID 101 (L): HA 3.950 3.950 3.987 -0.037 RESID 101 (L): CA 58.100 58.100 58.164 -0.064 RESID 101 (L): CB 41.500 41.500 40.780 0.720 RESID 101 (L): H 7.610 7.610 7.821 -0.211 RESID 102 (I): N 118.900 118.900 119.664 -0.764 RESID 102 (I): HA 3.420 3.420 3.534 -0.114 RESID 102 (I): C 177.700 177.700 177.780 -0.080 RESID 102 (I): CA 66.400 66.400 66.307 0.093 RESID 102 (I): CB 38.500 38.500 37.629 0.871 RESID 102 (I): H 8.260 8.260 8.588 -0.328 RESID 103 (D): N 118.000 118.000 120.237 -2.237 RESID 103 (D): HA 4.320 4.320 4.204 0.116 RESID 103 (D): C 179.400 179.400 177.328 2.072 RESID 103 (D): CA 57.800 57.800 57.508 0.292 RESID 103 (D): CB 40.100 40.100 41.145 -1.045 RESID 103 (D): H 8.080 8.080 8.011 0.069 RESID 104 (A): N 121.500 121.500 120.596 0.904 RESID 104 (A): HA 4.070 4.070 4.055 0.015 RESID 104 (A): C 179.900 179.900 179.572 0.328 RESID 104 (A): CA 55.400 55.400 54.730 0.670 RESID 104 (A): CB 17.700 17.700 18.967 -1.267 RESID 104 (A): H 8.210 8.210 7.898 0.312 RESID 105 (M): N 115.800 115.800 119.328 -3.528 RESID 105 (M): HA 3.940 3.940 4.130 -0.190 RESID 105 (M): C 176.700 176.700 178.426 -1.726 RESID 105 (M): CA 59.500 59.500 58.987 0.513 RESID 105 (M): CB 35.400 35.400 32.984 2.416 RESID 105 (M): H 7.520 7.520 7.768 -0.248 RESID 106 (I): N 118.100 118.100 115.889 2.211 RESID 106 (I): HA 4.020 4.020 3.884 0.136 RESID 106 (I): C 178.200 178.200 177.285 0.915 RESID 106 (I): CA 62.000 62.000 62.954 -0.954 RESID 106 (I): CB 36.700 36.700 36.855 -0.155 RESID 106 (I): H 7.730 7.730 8.438 -0.708 RESID 107 (S): N 112.400 112.400 113.143 -0.743 RESID 107 (S): HA 4.340 4.340 4.435 -0.095 RESID 107 (S): C 174.800 174.800 174.632 0.168 RESID 107 (S): CA 60.400 60.400 58.929 1.471 RESID 107 (S): CB 64.000 64.000 64.308 -0.308 RESID 107 (S): H 8.160 8.160 7.349 0.811 RESID 108 (N): N 116.400 116.400 120.834 -4.434 RESID 108 (N): HA 5.290 5.290 5.016 0.274 RESID 108 (N): CA 51.100 51.100 51.614 -0.514 RESID 108 (N): CB 40.200 40.200 38.630 1.570 RESID 108 (N): H 7.700 7.700 7.712 -0.012 RESID 109 (P): HA 4.770 4.770 4.353 0.417 RESID 109 (P): CA 65.800 65.800 64.935 0.865 RESID 109 (P): CB 32.200 32.200 31.746 0.454 RESID 110 (V): N 119.100 119.100 113.456 5.644 RESID 110 (V): HA 4.050 4.050 3.881 0.169 RESID 110 (V): C 175.200 175.200 176.346 -1.146 RESID 110 (V): CA 64.600 64.600 64.042 0.558 RESID 110 (V): CB 31.200 31.200 30.873 0.327 RESID 110 (V): H 8.280 8.280 7.691 0.589 RESID 111 (L): N 115.200 115.200 113.686 1.514 RESID 111 (L): CA 55.400 55.400 55.582 -0.182 RESID 111 (L): CB 44.200 44.200 42.003 2.197 RESID 111 (L): H 8.420 8.420 7.304 1.116 RESID 112 (M): N 118.900 118.900 120.669 -1.769 RESID 112 (M): HA 4.060 4.060 4.266 -0.206 RESID 112 (M): CA 56.500 56.500 56.464 0.036 RESID 112 (M): CB 35.600 35.600 31.772 3.828 RESID 112 (M): H 7.940 7.940 7.732 0.208 RESID 113 (N): N 125.800 125.800 123.194 2.606 RESID 113 (N): HA 4.640 4.640 4.776 -0.136 RESID 113 (N): C 170.700 170.700 175.837 -5.137 RESID 113 (N): CA 52.200 52.200 53.222 -1.022 RESID 113 (N): CB 36.900 36.900 38.728 -1.828 RESID 113 (N): H 9.140 9.140 8.369 0.771 RESID 114 (R): N 113.200 113.200 120.493 -7.293 RESID 114 (R): CA 53.800 53.800 58.305 -4.505 RESID 114 (R): CB 30.800 30.800 28.195 2.606 RESID 114 (R): H 7.970 7.970 8.343 -0.373 RESID 115 (P): HA 4.820 4.820 4.819 0.001 RESID 115 (P): C 175.400 175.400 175.959 -0.559 RESID 115 (P): CA 62.600 62.600 62.894 -0.294 RESID 115 (P): CB 33.400 33.400 31.142 2.258 RESID 116 (V): N 124.500 124.500 125.692 -1.192 RESID 116 (V): HA 5.080 5.080 4.481 0.599 RESID 116 (V): C 174.500 174.500 173.990 0.510 RESID 116 (V): CA 62.500 62.500 61.310 1.190 RESID 116 (V): CB 33.000 33.000 35.906 -2.906 RESID 116 (V): H 7.840 7.840 8.965 -1.125 RESID 117 (V): N 128.000 128.000 127.515 0.485 RESID 117 (V): HA 4.780 4.780 4.490 0.290 RESID 117 (V): CA 61.000 61.000 59.801 1.199 RESID 117 (V): CB 34.800 34.800 33.678 1.122 RESID 117 (V): H 8.670 8.670 9.222 -0.552 RESID 118 (V): N 125.700 125.700 130.195 -4.495 RESID 118 (V): C 175.700 175.700 174.578 1.122 RESID 118 (V): CA 61.200 61.200 61.646 -0.446 RESID 118 (V): CB 35.000 35.000 32.149 2.851 RESID 118 (V): H 9.110 9.110 9.204 -0.094 RESID 119 (T): N 118.500 118.500 119.211 -0.711 RESID 119 (T): HA 5.490 5.490 4.946 0.544 RESID 119 (T): CA 58.800 58.800 58.724 0.076 RESID 119 (T): CB 69.800 69.800 70.451 -0.651 RESID 119 (T): H 9.370 9.370 8.714 0.656 RESID 120 (P): HA 4.480 4.480 4.472 0.008 RESID 120 (P): C 177.800 177.800 177.032 0.768 RESID 120 (P): CA 65.100 65.100 64.615 0.485 RESID 120 (P): CB 32.300 32.300 31.735 0.565 RESID 121 (K): N 113.600 113.600 118.798 -5.198 RESID 121 (K): HA 4.260 4.260 4.506 -0.246 RESID 121 (K): C 176.400 176.400 175.068 1.332 RESID 121 (K): CA 57.200 57.200 54.446 2.754 RESID 121 (K): CB 33.800 33.800 34.071 -0.271 RESID 121 (K): H 8.360 8.360 8.181 0.179 RESID 122 (G): N 108.400 108.400 105.687 2.713 RESID 122 (G): C 169.500 169.500 171.806 -2.306 RESID 122 (G): CA 45.100 45.100 45.057 0.043 RESID 122 (G): H 7.900 7.900 7.472 0.428 RESID 123 (V): N 117.100 117.100 120.165 -3.065 RESID 123 (V): HA 5.460 5.460 5.119 0.341 RESID 123 (V): C 176.100 176.100 175.015 1.085 RESID 123 (V): CA 60.000 60.000 60.584 -0.584 RESID 123 (V): CB 34.800 34.800 35.145 -0.345 RESID 123 (V): H 8.080 8.080 8.535 -0.455 RESID 124 (R): N 122.300 122.300 121.308 0.992 RESID 124 (R): HA 4.660 4.660 4.561 0.099 RESID 124 (R): C 174.800 174.800 173.661 1.139 RESID 124 (R): CA 54.400 54.400 54.719 -0.319 RESID 124 (R): CB 35.900 35.900 34.613 1.287 RESID 124 (R): H 8.510 8.510 8.613 -0.103 RESID 125 (L): N 125.500 125.500 122.487 3.013 RESID 125 (L): HA 4.600 4.600 4.302 0.298 RESID 125 (L): C 176.500 176.500 178.641 -2.141 RESID 125 (L): CA 54.700 54.700 56.194 -1.494 RESID 125 (L): CB 40.900 40.900 41.235 -0.335 RESID 125 (L): H 8.860 8.860 8.734 0.126 RESID 126 (C): N 129.700 129.700 123.658 6.042 RESID 126 (C): HA 4.490 4.490 4.191 0.299 RESID 126 (C): C 172.000 172.000 174.176 -2.176 RESID 126 (C): CA 59.900 59.900 59.821 0.079 RESID 126 (C): CB 27.300 27.300 27.521 -0.221 RESID 126 (C): H 8.540 8.540 8.809 -0.269 RESID 127 (R): N 117.500 117.500 119.316 -1.816 RESID 127 (R): HA 4.190 4.190 4.685 -0.495 RESID 127 (R): CA 53.200 53.200 53.505 -0.305 RESID 127 (R): CB 33.400 33.400 31.564 1.836 RESID 127 (R): H 6.930 6.930 7.168 -0.238 RESID 128 (P): C 177.100 177.100 177.839 -0.739 RESID 128 (P): CA 63.200 63.200 62.120 1.080 RESID 128 (P): CB 35.300 35.300 33.151 2.149 RESID 129 (A): N 124.000 124.000 120.475 3.525 RESID 129 (A): HA 3.850 3.850 3.924 -0.074 RESID 129 (A): C 177.700 177.700 179.902 -2.202 RESID 129 (A): CA 55.200 55.200 54.986 0.214 RESID 129 (A): CB 19.900 19.900 18.597 1.303 RESID 129 (A): H 9.320 9.320 8.720 0.600 RESID 130 (E): N 111.600 111.600 117.929 -6.329 RESID 130 (E): HA 3.840 3.840 3.963 -0.123 RESID 130 (E): C 178.200 178.200 178.690 -0.490 RESID 130 (E): CA 60.500 60.500 59.848 0.652 RESID 130 (E): CB 28.100 28.100 29.136 -1.036 RESID 130 (E): H 9.490 9.490 8.778 0.712 RESID 131 (T): N 116.100 116.100 114.628 1.472 RESID 131 (T): HA 4.040 4.040 4.007 0.033 RESID 131 (T): C 175.800 175.800 176.375 -0.575 RESID 131 (T): CA 65.600 65.600 65.377 0.223 RESID 131 (T): CB 69.800 69.800 68.314 1.486 RESID 131 (T): H 7.940 7.940 7.692 0.248 RESID 132 (V): N 119.200 119.200 122.042 -2.842 RESID 132 (V): HA 3.880 3.880 3.702 0.178 RESID 132 (V): C 176.500 176.500 177.636 -1.136 RESID 132 (V): CA 64.100 64.100 65.851 -1.751 RESID 132 (V): CB 32.400 32.400 31.669 0.731 RESID 132 (V): H 8.130 8.130 7.690 0.440 RESID 133 (Q): N 118.500 118.500 118.798 -0.298 RESID 133 (Q): HA 3.850 3.850 4.044 -0.194 RESID 133 (Q): C 178.500 178.500 178.148 0.352 RESID 133 (Q): CA 58.800 58.800 58.621 0.179 RESID 133 (Q): CB 28.000 28.000 28.336 -0.336 RESID 133 (Q): H 7.690 7.690 7.865 -0.175 RESID 134 (E): N 115.200 115.200 118.033 -2.833 RESID 134 (E): HA 4.140 4.140 4.131 0.009 RESID 134 (E): C 177.000 177.000 178.094 -1.094 RESID 134 (E): CA 57.800 57.800 58.026 -0.226 RESID 134 (E): CB 29.900 29.900 29.962 -0.062 RESID 134 (E): H 7.620 7.620 7.823 -0.203 RESID 135 (L): N 115.600 115.600 118.481 -2.881 RESID 135 (L): HA 4.220 4.220 4.214 0.006 RESID 135 (L): C 176.100 176.100 176.613 -0.513 RESID 135 (L): CA 53.800 53.800 56.751 -2.950 RESID 135 (L): CB 43.300 43.300 42.849 0.451 RESID 135 (L): H 7.740 7.740 7.760 -0.020 N HA C CA CB H RESID 10 (G): 0.042 ----- 2.172 0.550 ----- -0.233 RESID 11 (T): -2.498 -0.206 ----- 0.029 -0.500 -0.151 RESID 12 (L): 2.114 -0.380 2.873 1.531 -3.564 0.298 RESID 13 (E): 2.699 -0.559 1.853 0.921 -0.748 -0.025 RESID 14 (A): -1.696 -0.213 3.138 0.671 -1.658 0.069 RESID 15 (Q): 0.390 -0.386 1.837 -0.036 -1.371 -0.019 RESID 16 (T): -1.383 -0.235 0.845 0.238 -0.151 -0.034 RESID 17 (Q): 1.708 ----- 0.313 1.233 -0.802 -0.035 RESID 18 (G): 1.856 ----- ----- 0.181 ----- 0.071 RESID 19 (P): ----- -0.066 0.640 1.279 -0.107 ----- RESID 20 (G): 1.684 ----- -0.054 -0.265 ----- 0.279 RESID 21 (S): -4.605 -0.199 0.394 1.143 0.120 -0.255 RESID 22 (M): 1.709 -0.090 -0.275 -0.620 2.521 0.557 RESID 23 (D): -1.754 -0.287 ----- 0.643 -0.267 -0.155 RESID 24 (V): 2.310 0.268 1.128 0.973 0.452 0.145 RESID 25 (T): -0.127 0.481 -1.171 0.827 1.927 0.496 RESID 26 (I): -1.565 0.496 -2.045 -0.302 3.108 0.129 RESID 27 (Y): 3.126 0.005 ----- 1.778 -1.814 -0.024 RESID 29 (N): ----- ----- ----- ----- 3.066 ----- RESID 30 (P): ----- 0.498 1.336 1.148 2.650 ----- RESID 31 (V): -11.677 -0.211 -0.282 1.607 -2.846 -1.161 RESID 32 (C): -0.372 0.034 ----- -0.769 3.749 -1.256 RESID 33 (G): ----- ----- 1.667 1.663 ----- ----- RESID 34 (T): 3.544 0.253 -0.503 1.139 0.032 1.329 RESID 35 (S): 6.120 ----- 1.596 1.510 0.381 1.106 RESID 36 (R): -7.285 -0.160 0.639 2.764 1.971 0.273 RESID 37 (K): 1.137 0.092 0.548 0.149 0.244 -0.010 RESID 38 (V): 1.166 0.016 -0.517 0.052 0.205 0.625 RESID 39 (L): 0.809 ----- -1.063 0.636 0.414 -0.063 RESID 40 (G): -3.327 ----- 0.295 0.485 ----- -0.207 RESID 41 (M): 0.181 -0.066 0.273 1.213 1.525 0.506 RESID 42 (I): 1.513 -0.044 -0.380 1.110 1.851 -0.036 RESID 43 (R): -2.153 ----- 3.275 0.010 -0.720 -0.246 RESID 44 (E): 5.075 -0.188 0.402 0.972 -0.271 0.512 RESID 45 (A): -0.100 0.240 -0.687 -0.544 -1.139 -0.247 RESID 46 (G): 0.459 ----- 0.693 0.614 ----- 0.327 RESID 47 (I): 2.479 -0.301 0.518 -0.456 -1.189 -0.320 RESID 48 (E): 2.752 0.521 ----- -1.986 -0.619 -0.118 RESID 49 (P): ----- 0.009 -0.812 -0.633 -0.009 ----- RESID 50 (H): -2.702 -0.041 -0.562 0.785 -2.193 0.254 RESID 51 (V): 2.838 -0.011 0.971 0.075 0.261 0.150 RESID 52 (I): 1.442 -0.081 1.565 1.206 -1.467 0.153 RESID 53 (E): 2.788 0.524 -1.136 1.244 -0.783 0.541 RESID 54 (Y): -2.645 0.552 0.908 -4.047 -2.586 0.177 RESID 55 (M): -0.937 ----- ----- ----- ----- -0.080 RESID 56 (K): ----- ----- 1.110 0.268 -4.732 ----- RESID 57 (T): 1.089 0.614 ----- ----- 2.538 -0.473 RESID 58 (P): ----- 0.228 0.318 0.182 0.543 ----- RESID 59 (L): 1.701 0.134 ----- ----- 1.509 0.720 RESID 60 (P): ----- -0.132 0.533 -0.070 -0.478 ----- RESID 61 (R): 5.529 -0.139 -0.069 0.806 1.038 0.229 RESID 62 (D): -6.883 -0.163 0.547 -0.128 -0.689 0.419 RESID 63 (M): 1.589 0.305 -1.135 -0.904 0.830 -0.731 RESID 64 (L): 0.920 -0.118 -0.769 0.226 0.009 -0.401 RESID 65 (V): -3.367 -0.095 0.638 -0.202 0.606 0.152 RESID 66 (E): 0.211 0.298 -0.936 -0.875 -0.432 -0.348 RESID 67 (L): 1.757 -0.088 0.453 0.598 -0.468 0.549 RESID 68 (L): 1.047 -0.444 0.837 0.839 -0.031 -0.048 RESID 69 (R): 0.595 -0.239 2.400 1.151 -0.088 -0.504 RESID 70 (Q): 1.302 -0.133 1.868 1.226 0.935 0.692 RESID 71 (M): -2.372 0.099 -1.251 -0.309 3.300 0.527 RESID 72 (A): 2.726 -0.491 -0.323 0.803 -5.123 0.629 RESID 73 (I): -6.490 ----- 0.187 0.206 2.414 -0.763 RESID 74 (S): -1.372 0.239 ----- -3.136 0.491 -0.313 RESID 75 (P): ----- 0.421 -0.073 1.254 0.132 ----- RESID 76 (R): -5.918 ----- 2.436 1.443 -0.567 -0.202 RESID 77 (A): 1.602 -0.277 1.326 2.741 -0.364 0.196 RESID 78 (L): -0.862 -0.008 -1.919 -2.097 0.778 0.265 RESID 79 (L): -1.812 0.691 2.111 0.261 5.081 -0.502 RESID 80 (R): -0.951 0.199 -1.819 -0.509 -0.682 0.625 RESID 81 (A): 0.489 -1.716 -0.748 -1.975 -0.312 -1.126 RESID 82 (K): -2.746 0.149 -0.433 -2.513 -0.563 -0.045 RESID 83 (E): -0.762 -0.173 ----- 0.754 2.153 -0.676 RESID 84 (A): ----- 0.314 1.861 -0.079 -0.894 ----- RESID 85 (R): -2.555 0.112 -0.201 -1.624 0.670 1.029 RESID 86 (Y): -2.464 -0.226 -0.155 -0.429 0.579 -1.419 RESID 87 (A): 0.658 0.732 1.576 0.469 0.450 -0.553 RESID 88 (E): -0.583 -0.027 0.310 0.488 0.985 0.113 RESID 89 (L): -2.098 0.071 -0.542 -1.054 0.481 -0.470 RESID 90 (G): 2.252 ----- 1.082 1.429 ----- -0.003 RESID 91 (L): -7.016 -0.267 ----- -1.784 -1.878 -0.402 RESID 92 (D): 1.601 -0.007 -1.155 -0.256 0.539 0.651 RESID 93 (D): -0.914 -0.031 -0.929 -1.378 0.626 -0.711 RESID 94 (P): ----- 0.025 0.958 -0.366 0.150 ----- RESID 95 (A): 2.649 0.056 1.028 0.430 0.658 0.568 RESID 96 (L): -1.505 -0.118 1.663 0.539 -0.294 -0.284 RESID 97 (S): 7.408 -0.326 0.108 0.091 -1.205 0.548 RESID 98 (D): -2.086 -0.129 -0.308 0.425 -0.540 0.233 RESID 99 (E): -3.008 -0.240 -2.017 0.371 -0.050 -0.445 RESID 100 (V): 0.097 -0.044 1.405 0.371 0.505 -0.237 RESID 101 (L): -0.590 -0.037 ----- -0.064 0.720 -0.211 RESID 102 (I): -0.764 -0.114 -0.080 0.093 0.871 -0.328 RESID 103 (D): -2.237 0.116 2.072 0.292 -1.045 0.069 RESID 104 (A): 0.904 0.015 0.328 0.670 -1.267 0.312 RESID 105 (M): -3.528 -0.190 -1.726 0.513 2.416 -0.248 RESID 106 (I): 2.211 0.136 0.915 -0.954 -0.155 -0.708 RESID 107 (S): -0.743 -0.095 0.168 1.471 -0.308 0.811 RESID 108 (N): -4.434 0.274 ----- -0.514 1.570 -0.012 RESID 109 (P): ----- 0.417 ----- 0.865 0.454 ----- RESID 110 (V): 5.644 0.169 -1.146 0.558 0.327 0.589 RESID 111 (L): 1.514 ----- ----- -0.182 2.197 1.116 RESID 112 (M): -1.769 -0.206 ----- 0.036 3.828 0.208 RESID 113 (N): 2.606 -0.136 -5.137 -1.022 -1.828 0.771 RESID 114 (R): -7.293 ----- ----- -4.505 2.606 -0.373 RESID 115 (P): ----- 0.001 -0.559 -0.294 2.258 ----- RESID 116 (V): -1.192 0.599 0.510 1.190 -2.906 -1.125 RESID 117 (V): 0.485 0.290 ----- 1.199 1.122 -0.552 RESID 118 (V): -4.495 ----- 1.122 -0.446 2.851 -0.094 RESID 119 (T): -0.711 0.544 ----- 0.076 -0.651 0.656 RESID 120 (P): ----- 0.008 0.768 0.485 0.565 ----- RESID 121 (K): -5.198 -0.246 1.332 2.754 -0.271 0.179 RESID 122 (G): 2.713 ----- -2.306 0.043 ----- 0.428 RESID 123 (V): -3.065 0.341 1.085 -0.584 -0.345 -0.455 RESID 124 (R): 0.992 0.099 1.139 -0.319 1.287 -0.103 RESID 125 (L): 3.013 0.298 -2.141 -1.494 -0.335 0.126 RESID 126 (C): 6.042 0.299 -2.176 0.079 -0.221 -0.269 RESID 127 (R): -1.816 -0.495 ----- -0.305 1.836 -0.238 RESID 128 (P): ----- ----- -0.739 1.080 2.149 ----- RESID 129 (A): 3.525 -0.074 -2.202 0.214 1.303 0.600 RESID 130 (E): -6.329 -0.123 -0.490 0.652 -1.036 0.712 RESID 131 (T): 1.472 0.033 -0.575 0.223 1.486 0.248 RESID 132 (V): -2.842 0.178 -1.136 -1.751 0.731 0.440 RESID 133 (Q): -0.298 -0.194 0.352 0.179 -0.336 -0.175 RESID 134 (E): -2.833 0.009 -1.094 -0.226 -0.062 -0.203 RESID 135 (L): -2.881 0.006 -0.513 -2.950 0.451 -0.020 DATA CS_STAT_INFO N RMS: 3.178 ppm Count: 110 Average Difference: 0.339 +/- 3.175 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 118 Average Difference: -0.038 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 1.382 ppm Count: 104 Average Difference: -0.203 +/- 1.373 ppm DATA CS_STAT_INFO CA RMS: 1.189 ppm Count: 122 Average Difference: -0.130 +/- 1.187 ppm DATA CS_STAT_INFO CB RMS: 1.660 ppm Count: 117 Average Difference: -0.216 +/- 1.652 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 110 Average Difference: -0.027 +/- 0.513 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 9 (M): C 176.700 176.700 174.350 2.350 RESID 9 (M): CA 55.600 55.600 55.583 0.017 RESID 9 (M): CB 32.700 32.700 33.426 -0.726 RESID 10 (G): N 109.800 109.800 113.284 -3.484 RESID 10 (G): C 174.400 174.400 172.718 1.682 RESID 10 (G): CA 45.300 45.300 45.063 0.237 RESID 10 (G): H 8.480 8.480 8.370 0.110 RESID 11 (T): N 113.500 113.500 113.623 -0.123 RESID 11 (T): HA 4.330 4.330 4.719 -0.389 RESID 11 (T): CA 62.100 62.100 61.177 0.923 RESID 11 (T): CB 69.900 69.900 70.706 -0.806 RESID 11 (T): H 8.080 8.080 7.855 0.225 RESID 12 (L): N 123.900 123.900 119.992 3.908 RESID 12 (L): HA 4.310 4.310 4.972 -0.662 RESID 12 (L): C 177.700 177.700 174.954 2.746 RESID 12 (L): CA 55.800 55.800 54.312 1.488 RESID 12 (L): CB 42.200 42.200 44.163 -1.962 RESID 12 (L): H 8.390 8.390 8.266 0.124 RESID 13 (E): N 121.300 121.300 119.420 1.880 RESID 13 (E): HA 4.200 4.200 4.394 -0.194 RESID 13 (E): C 176.500 176.500 174.413 2.087 RESID 13 (E): CA 57.100 57.100 56.807 0.293 RESID 13 (E): CB 29.900 29.900 31.928 -2.028 RESID 13 (E): H 8.430 8.430 8.039 0.391 RESID 14 (A): N 124.100 124.100 125.361 -1.261 RESID 14 (A): HA 4.270 4.270 4.613 -0.343 RESID 14 (A): C 177.900 177.900 175.167 2.733 RESID 14 (A): CA 52.800 52.800 52.182 0.618 RESID 14 (A): CB 19.200 19.200 21.729 -2.529 RESID 14 (A): H 8.270 8.270 8.536 -0.266 RESID 15 (Q): N 118.900 118.900 120.167 -1.267 RESID 15 (Q): HA 4.240 4.240 4.492 -0.252 RESID 15 (Q): C 176.500 176.500 174.127 2.373 RESID 15 (Q): CA 55.800 55.800 55.626 0.174 RESID 15 (Q): CB 29.400 29.400 31.211 -1.811 RESID 15 (Q): H 8.360 8.360 8.514 -0.154 RESID 16 (T): N 114.900 114.900 118.228 -3.328 RESID 16 (T): HA 4.360 4.360 4.639 -0.279 RESID 16 (T): C 174.600 174.600 172.747 1.853 RESID 16 (T): CA 61.900 61.900 61.172 0.728 RESID 16 (T): CB 69.800 69.800 70.353 -0.553 RESID 16 (T): H 8.190 8.190 8.161 0.029 RESID 17 (Q): N 122.100 122.100 120.714 1.386 RESID 17 (Q): C 176.100 176.100 175.160 0.940 RESID 17 (Q): CA 55.700 55.700 54.328 1.373 RESID 17 (Q): CB 29.700 29.700 32.042 -2.342 RESID 17 (Q): H 8.440 8.440 8.499 -0.059 RESID 18 (G): N 110.100 110.100 108.640 1.460 RESID 18 (G): CA 44.700 44.700 44.895 -0.195 RESID 18 (G): H 8.370 8.370 8.228 0.142 RESID 19 (P): HA 4.440 4.440 4.609 -0.169 RESID 19 (P): C 177.700 177.700 177.635 0.065 RESID 19 (P): CA 63.700 63.700 62.615 1.085 RESID 19 (P): CB 32.400 32.400 32.419 -0.019 RESID 20 (G): N 109.200 109.200 106.192 3.008 RESID 20 (G): C 174.400 174.400 174.333 0.067 RESID 20 (G): CA 45.400 45.400 44.750 0.650 RESID 20 (G): H 8.620 8.620 8.114 0.506 RESID 21 (S): N 115.000 115.000 114.042 0.958 RESID 21 (S): HA 4.420 4.420 4.362 0.058 RESID 21 (S): C 174.600 174.600 174.177 0.423 RESID 21 (S): CA 58.600 58.600 58.648 -0.048 RESID 21 (S): CB 64.100 64.100 62.853 1.247 RESID 21 (S): H 8.180 8.180 8.155 0.025 RESID 22 (M): N 121.500 121.500 120.147 1.353 RESID 22 (M): HA 4.440 4.440 4.594 -0.154 RESID 22 (M): C 175.100 175.100 175.409 -0.309 RESID 22 (M): CA 55.600 55.600 55.801 -0.201 RESID 22 (M): CB 33.600 33.600 33.224 0.376 RESID 22 (M): H 8.340 8.340 7.665 0.675 RESID 23 (D): N 123.000 123.000 121.052 1.948 RESID 23 (D): HA 4.610 4.610 4.881 -0.271 RESID 23 (D): CA 54.800 54.800 54.006 0.794 RESID 23 (D): CB 41.700 41.700 41.043 0.657 RESID 23 (D): H 8.170 8.170 8.562 -0.392 RESID 24 (V): N 123.200 123.200 116.255 6.945 RESID 24 (V): HA 5.040 5.040 5.036 0.004 RESID 24 (V): C 174.900 174.900 174.226 0.674 RESID 24 (V): CA 60.900 60.900 59.913 0.987 RESID 24 (V): CB 35.100 35.100 34.251 0.849 RESID 24 (V): H 8.210 8.210 7.945 0.265 RESID 25 (T): N 124.200 124.200 122.820 1.380 RESID 25 (T): HA 5.310 5.310 4.796 0.514 RESID 25 (T): C 172.300 172.300 173.217 -0.917 RESID 25 (T): CA 61.800 61.800 61.738 0.062 RESID 25 (T): CB 71.600 71.600 70.586 1.014 RESID 25 (T): H 9.170 9.170 8.647 0.523 RESID 26 (I): N 122.500 122.500 123.048 -0.548 RESID 26 (I): HA 5.270 5.270 4.936 0.334 RESID 26 (I): C 172.200 172.200 174.223 -2.023 RESID 26 (I): CA 57.700 57.700 58.150 -0.450 RESID 26 (I): CB 42.300 42.300 40.739 1.561 RESID 26 (I): H 8.910 8.910 8.771 0.139 RESID 27 (Y): N 129.400 129.400 122.333 7.067 RESID 27 (Y): HA 5.180 5.180 5.266 -0.086 RESID 27 (Y): CA 58.500 58.500 56.472 2.027 RESID 27 (Y): CB 37.100 37.100 40.163 -3.063 RESID 27 (Y): H 9.090 9.090 8.965 0.125 RESID 29 (N): CB 42.700 42.700 37.732 4.968 RESID 30 (P): HA 4.850 4.850 4.389 0.461 RESID 30 (P): C 177.000 177.000 175.544 1.456 RESID 30 (P): CA 64.200 64.200 63.242 0.958 RESID 30 (P): CB 32.700 32.700 32.003 0.697 RESID 31 (V): N 112.100 112.100 121.874 -9.774 RESID 31 (V): HA 4.160 4.160 4.157 0.003 RESID 31 (V): C 175.000 175.000 174.822 0.178 RESID 31 (V): CA 62.000 62.000 61.301 0.699 RESID 31 (V): CB 31.500 31.500 34.280 -2.780 RESID 31 (V): H 7.290 7.290 7.958 -0.668 RESID 32 (C): N 126.100 126.100 127.298 -1.198 RESID 32 (C): HA 4.360 4.360 4.345 0.015 RESID 32 (C): CA 59.300 59.300 60.430 -1.130 RESID 32 (C): CB 31.200 31.200 27.057 4.143 RESID 32 (C): H 7.780 7.780 8.780 -1.000 RESID 33 (G): C 177.400 177.400 176.025 1.375 RESID 33 (G): CA 47.700 47.700 46.479 1.221 RESID 34 (T): N 123.700 123.700 116.852 6.848 RESID 34 (T): HA 4.250 4.250 4.054 0.196 RESID 34 (T): C 175.600 175.600 176.354 -0.754 RESID 34 (T): CA 67.600 67.600 66.086 1.514 RESID 34 (T): CB 68.700 68.700 68.990 -0.290 RESID 34 (T): H 9.110 9.110 7.886 1.224 RESID 35 (S): N 123.600 123.600 118.052 5.548 RESID 35 (S): C 177.900 177.900 176.244 1.656 RESID 35 (S): CA 63.800 63.800 61.738 2.062 RESID 35 (S): CB 63.800 63.800 63.136 0.664 RESID 35 (S): H 9.530 9.530 8.403 1.127 RESID 36 (R): N 113.400 113.400 120.285 -6.885 RESID 36 (R): HA 4.000 4.000 4.083 -0.083 RESID 36 (R): C 179.200 179.200 178.472 0.728 RESID 36 (R): CA 61.300 61.300 58.801 2.499 RESID 36 (R): CB 31.300 31.300 29.598 1.702 RESID 36 (R): H 8.740 8.740 8.396 0.344 RESID 37 (K): N 121.900 121.900 120.679 1.221 RESID 37 (K): HA 4.140 4.140 3.952 0.188 RESID 37 (K): C 179.400 179.400 178.598 0.802 RESID 37 (K): CA 59.700 59.700 59.943 -0.243 RESID 37 (K): CB 32.600 32.600 32.444 0.156 RESID 37 (K): H 7.980 7.980 7.891 0.089 RESID 38 (V): N 120.900 120.900 119.367 1.533 RESID 38 (V): HA 3.620 3.620 3.636 -0.016 RESID 38 (V): C 177.300 177.300 178.047 -0.747 RESID 38 (V): CA 67.300 67.300 67.269 0.031 RESID 38 (V): CB 31.900 31.900 31.646 0.254 RESID 38 (V): H 8.670 8.670 8.035 0.635 RESID 39 (L): N 120.200 120.200 119.374 0.826 RESID 39 (L): C 178.300 178.300 179.283 -0.983 RESID 39 (L): CA 58.600 58.600 57.908 0.692 RESID 39 (L): CB 41.600 41.600 41.162 0.438 RESID 39 (L): H 8.300 8.300 8.578 -0.278 RESID 40 (G): N 103.600 103.600 107.916 -4.316 RESID 40 (G): C 176.600 176.600 176.282 0.318 RESID 40 (G): CA 47.400 47.400 47.211 0.189 RESID 40 (G): H 8.050 8.050 8.300 -0.250 RESID 41 (M): N 122.300 122.300 121.582 0.718 RESID 41 (M): HA 4.030 4.030 4.451 -0.421 RESID 41 (M): C 179.200 179.200 179.287 -0.087 RESID 41 (M): CA 59.900 59.900 57.268 2.632 RESID 41 (M): CB 33.600 33.600 31.687 1.913 RESID 41 (M): H 8.310 8.310 7.883 0.427 RESID 42 (I): N 120.600 120.600 120.515 0.085 RESID 42 (I): HA 3.540 3.540 3.514 0.026 RESID 42 (I): C 177.600 177.600 177.936 -0.336 RESID 42 (I): CA 66.200 66.200 65.490 0.710 RESID 42 (I): CB 39.100 39.100 37.578 1.522 RESID 42 (I): H 8.260 8.260 8.295 -0.035 RESID 43 (R): N 117.200 117.200 119.212 -2.012 RESID 43 (R): C 182.100 182.100 178.874 3.226 RESID 43 (R): CA 59.100 59.100 59.610 -0.510 RESID 43 (R): CB 29.400 29.400 30.353 -0.953 RESID 43 (R): H 7.810 7.810 8.319 -0.509 RESID 44 (E): N 122.200 122.200 116.967 5.233 RESID 44 (E): HA 4.050 4.050 4.167 -0.117 RESID 44 (E): C 177.600 177.600 177.550 0.050 RESID 44 (E): CA 59.100 59.100 58.316 0.784 RESID 44 (E): CB 29.500 29.500 29.419 0.081 RESID 44 (E): H 8.670 8.670 7.954 0.716 RESID 45 (A): N 120.400 120.400 120.852 -0.452 RESID 45 (A): HA 4.420 4.420 4.165 0.255 RESID 45 (A): C 177.300 177.300 177.264 0.036 RESID 45 (A): CA 52.500 52.500 52.986 -0.486 RESID 45 (A): CB 18.400 18.400 19.697 -1.297 RESID 45 (A): H 7.430 7.430 7.705 -0.275 RESID 46 (G): N 106.000 106.000 104.286 1.714 RESID 46 (G): C 173.800 173.800 173.840 -0.040 RESID 46 (G): CA 45.300 45.300 44.776 0.524 RESID 46 (G): H 8.080 8.080 7.786 0.294 RESID 47 (I): N 121.500 121.500 119.437 2.063 RESID 47 (I): HA 4.100 4.100 4.391 -0.291 RESID 47 (I): C 174.100 174.100 174.286 -0.186 RESID 47 (I): CA 59.700 59.700 58.708 0.992 RESID 47 (I): CB 41.100 41.100 40.254 0.846 RESID 47 (I): H 7.180 7.180 7.726 -0.546 RESID 48 (E): N 127.000 127.000 124.549 2.451 RESID 48 (E): HA 5.200 5.200 4.642 0.558 RESID 48 (E): CA 51.300 51.300 52.338 -1.038 RESID 48 (E): CB 29.400 29.400 29.485 -0.085 RESID 48 (E): H 8.440 8.440 8.604 -0.164 RESID 49 (P): HA 4.640 4.640 4.826 -0.186 RESID 49 (P): C 175.200 175.200 176.491 -1.291 RESID 49 (P): CA 61.900 61.900 62.203 -0.303 RESID 49 (P): CB 32.700 32.700 32.622 0.078 RESID 50 (H): N 119.000 119.000 121.622 -2.622 RESID 50 (H): HA 4.700 4.700 4.737 -0.037 RESID 50 (H): C 174.200 174.200 174.072 0.128 RESID 50 (H): CA 55.400 55.400 54.996 0.404 RESID 50 (H): CB 29.100 29.100 31.386 -2.286 RESID 50 (H): H 9.160 9.160 8.550 0.610 RESID 51 (V): N 128.400 128.400 127.974 0.426 RESID 51 (V): HA 4.240 4.240 4.254 -0.014 RESID 51 (V): C 175.600 175.600 174.901 0.699 RESID 51 (V): CA 62.200 62.200 62.138 0.062 RESID 51 (V): CB 32.200 32.200 32.076 0.124 RESID 51 (V): H 8.760 8.760 8.713 0.047 RESID 52 (I): N 129.400 129.400 130.806 -1.406 RESID 52 (I): HA 4.220 4.220 4.332 -0.112 RESID 52 (I): C 176.500 176.500 174.576 1.924 RESID 52 (I): CA 60.300 60.300 60.302 -0.002 RESID 52 (I): CB 38.200 38.200 39.708 -1.508 RESID 52 (I): H 9.000 9.000 8.603 0.397 RESID 53 (E): N 129.900 129.900 129.149 0.751 RESID 53 (E): HA 5.130 5.130 4.523 0.607 RESID 53 (E): C 174.200 174.200 175.318 -1.118 RESID 53 (E): CA 55.900 55.900 56.238 -0.338 RESID 53 (E): CB 28.300 28.300 30.056 -1.756 RESID 53 (E): H 9.180 9.180 8.709 0.471 RESID 54 (Y): N 124.200 124.200 127.278 -3.078 RESID 54 (Y): HA 5.200 5.200 4.760 0.440 RESID 54 (Y): C 174.200 174.200 174.831 -0.631 RESID 54 (Y): CA 54.100 54.100 57.215 -3.115 RESID 54 (Y): CB 38.000 38.000 40.286 -2.286 RESID 54 (Y): H 8.460 8.460 8.498 -0.038 RESID 55 (M): N 121.900 121.900 123.164 -1.264 RESID 55 (M): H 7.660 7.660 7.516 0.144 RESID 56 (K): C 176.700 176.700 176.099 0.601 RESID 56 (K): CA 56.900 56.900 57.711 -0.811 RESID 56 (K): CB 29.200 29.200 32.732 -3.532 RESID 57 (T): N 114.700 114.700 120.032 -5.332 RESID 57 (T): HA 4.720 4.720 4.693 0.027 RESID 57 (T): CB 70.500 70.500 68.609 1.891 RESID 57 (T): H 7.940 7.940 8.366 -0.426 RESID 58 (P): HA 4.700 4.700 4.445 0.255 RESID 58 (P): C 177.400 177.400 175.904 1.496 RESID 58 (P): CA 62.800 62.800 62.973 -0.173 RESID 58 (P): CB 32.600 32.600 31.750 0.850 RESID 59 (L): N 125.300 125.300 126.571 -1.271 RESID 59 (L): HA 4.580 4.580 4.829 -0.249 RESID 59 (L): CB 42.300 42.300 43.199 -0.899 RESID 59 (L): H 8.760 8.760 8.115 0.645 RESID 60 (P): HA 4.510 4.510 4.604 -0.094 RESID 60 (P): C 178.400 178.400 177.541 0.859 RESID 60 (P): CA 62.100 62.100 62.162 -0.062 RESID 60 (P): CB 32.300 32.300 32.531 -0.231 RESID 61 (R): N 125.800 125.800 120.296 5.504 RESID 61 (R): HA 3.700 3.700 3.866 -0.166 RESID 61 (R): C 177.800 177.800 177.601 0.199 RESID 61 (R): CA 60.800 60.800 59.754 1.046 RESID 61 (R): CB 30.400 30.400 29.357 1.043 RESID 61 (R): H 8.980 8.980 8.758 0.222 RESID 62 (D): N 113.300 113.300 120.846 -7.546 RESID 62 (D): HA 4.240 4.240 4.318 -0.078 RESID 62 (D): C 179.100 179.100 178.497 0.603 RESID 62 (D): CA 57.000 57.000 56.944 0.056 RESID 62 (D): CB 39.700 39.700 40.153 -0.453 RESID 62 (D): H 8.820 8.820 8.486 0.334 RESID 63 (M): N 118.800 118.800 119.715 -0.915 RESID 63 (M): HA 4.460 4.460 4.144 0.316 RESID 63 (M): C 177.700 177.700 177.945 -0.245 RESID 63 (M): CA 57.200 57.200 58.481 -1.281 RESID 63 (M): CB 32.500 32.500 32.322 0.178 RESID 63 (M): H 7.340 7.340 8.095 -0.755 RESID 64 (L): N 121.000 121.000 119.454 1.546 RESID 64 (L): HA 3.960 3.960 4.043 -0.083 RESID 64 (L): C 178.000 178.000 178.425 -0.425 RESID 64 (L): CA 58.300 58.300 58.133 0.167 RESID 64 (L): CB 41.400 41.400 41.798 -0.398 RESID 64 (L): H 7.570 7.570 8.130 -0.560 RESID 65 (V): N 117.200 117.200 120.385 -3.185 RESID 65 (V): HA 3.430 3.430 3.523 -0.093 RESID 65 (V): C 178.500 178.500 177.975 0.525 RESID 65 (V): CA 67.600 67.600 67.533 0.067 RESID 65 (V): CB 32.000 32.000 31.394 0.606 RESID 65 (V): H 8.250 8.250 7.940 0.310 RESID 66 (E): N 120.200 120.200 120.016 0.184 RESID 66 (E): HA 4.340 4.340 4.036 0.304 RESID 66 (E): C 178.500 178.500 178.861 -0.361 RESID 66 (E): CA 58.700 58.700 59.299 -0.599 RESID 66 (E): CB 29.200 29.200 29.660 -0.460 RESID 66 (E): H 7.510 7.510 8.100 -0.590 RESID 67 (L): N 121.100 121.100 120.110 0.990 RESID 67 (L): HA 3.990 3.990 4.117 -0.127 RESID 67 (L): C 179.400 179.400 179.151 0.249 RESID 67 (L): CA 58.400 58.400 57.985 0.415 RESID 67 (L): CB 41.800 41.800 41.944 -0.145 RESID 67 (L): H 8.480 8.480 7.862 0.618 RESID 68 (L): N 118.500 118.500 117.666 0.834 RESID 68 (L): HA 3.780 3.780 4.190 -0.410 RESID 68 (L): C 179.100 179.100 178.302 0.798 RESID 68 (L): CA 58.700 58.700 58.036 0.664 RESID 68 (L): CB 41.400 41.400 41.289 0.111 RESID 68 (L): H 8.250 8.250 8.385 -0.135 RESID 69 (R): N 119.200 119.200 118.304 0.896 RESID 69 (R): HA 4.050 4.050 4.258 -0.208 RESID 69 (R): C 180.400 180.400 178.285 2.115 RESID 69 (R): CA 59.500 59.500 58.337 1.163 RESID 69 (R): CB 30.100 30.100 29.820 0.280 RESID 69 (R): H 7.950 7.950 8.187 -0.237 RESID 70 (Q): N 118.500 118.500 117.500 1.000 RESID 70 (Q): HA 4.030 4.030 4.121 -0.091 RESID 70 (Q): C 179.900 179.900 178.079 1.821 RESID 70 (Q): CA 58.900 58.900 57.669 1.231 RESID 70 (Q): CB 29.400 29.400 28.680 0.720 RESID 70 (Q): H 8.450 8.450 7.738 0.712 RESID 71 (M): N 117.500 117.500 117.887 -0.387 RESID 71 (M): HA 4.140 4.140 4.063 0.077 RESID 71 (M): C 175.200 175.200 176.732 -1.532 RESID 71 (M): CA 58.200 58.200 58.858 -0.659 RESID 71 (M): CB 36.200 36.200 33.221 2.979 RESID 71 (M): H 8.380 8.380 7.791 0.589 RESID 72 (A): N 120.400 120.400 116.308 4.092 RESID 72 (A): HA 4.030 4.030 4.584 -0.554 RESID 72 (A): C 176.600 176.600 176.358 0.242 RESID 72 (A): CA 52.800 52.800 52.255 0.545 RESID 72 (A): CB 16.500 16.500 21.791 -5.291 RESID 72 (A): H 8.100 8.100 7.404 0.696 RESID 73 (I): N 108.600 108.600 114.545 -5.945 RESID 73 (I): C 174.700 174.700 174.578 0.122 RESID 73 (I): CA 58.900 58.900 57.982 0.918 RESID 73 (I): CB 41.600 41.600 40.291 1.309 RESID 73 (I): H 7.240 7.240 7.639 -0.399 RESID 74 (S): N 116.500 116.500 117.749 -1.249 RESID 74 (S): HA 4.780 4.780 4.246 0.534 RESID 74 (S): CA 55.900 55.900 58.078 -2.178 RESID 74 (S): CB 63.500 63.500 62.525 0.975 RESID 74 (S): H 8.290 8.290 7.877 0.413 RESID 75 (P): HA 4.760 4.760 4.311 0.449 RESID 75 (P): C 178.200 178.200 177.458 0.742 RESID 75 (P): CA 65.600 65.600 64.740 0.859 RESID 75 (P): CB 32.100 32.100 31.857 0.243 RESID 76 (R): N 114.400 114.400 117.673 -3.273 RESID 76 (R): C 178.100 178.100 176.846 1.254 RESID 76 (R): CA 60.000 60.000 57.969 2.031 RESID 76 (R): CB 29.400 29.400 30.131 -0.731 RESID 76 (R): H 8.340 8.340 8.100 0.240 RESID 77 (A): N 119.400 119.400 117.894 1.506 RESID 77 (A): HA 4.230 4.230 4.447 -0.217 RESID 77 (A): C 178.100 178.100 177.004 1.096 RESID 77 (A): CA 53.800 53.800 51.259 2.541 RESID 77 (A): CB 18.600 18.600 18.811 -0.211 RESID 77 (A): H 7.720 7.720 7.456 0.264 RESID 78 (L): N 119.400 119.400 120.209 -0.809 RESID 78 (L): HA 4.380 4.380 4.347 0.033 RESID 78 (L): C 174.800 174.800 176.696 -1.896 RESID 78 (L): CA 52.900 52.900 55.118 -2.218 RESID 78 (L): CB 44.100 44.100 43.097 1.003 RESID 78 (L): H 7.610 7.610 7.298 0.312 RESID 79 (L): N 118.700 118.700 120.712 -2.012 RESID 79 (L): HA 4.650 4.650 3.948 0.702 RESID 79 (L): C 178.900 178.900 176.795 2.105 RESID 79 (L): CA 55.100 55.100 54.717 0.383 RESID 79 (L): CB 44.600 44.600 39.447 5.154 RESID 79 (L): H 7.220 7.220 7.739 -0.519 RESID 80 (R): N 124.000 124.000 124.470 -0.470 RESID 80 (R): HA 4.220 4.220 4.043 0.177 RESID 80 (R): C 174.800 174.800 177.647 -2.847 RESID 80 (R): CA 56.200 56.200 56.425 -0.225 RESID 80 (R): CB 30.700 30.700 30.998 -0.298 RESID 80 (R): H 8.780 8.780 8.059 0.721 RESID 81 (A): N 124.400 124.400 124.208 0.192 RESID 81 (A): HA 2.490 2.490 4.189 -1.699 RESID 81 (A): C 177.600 177.600 178.694 -1.094 RESID 81 (A): CA 52.700 52.700 55.155 -2.455 RESID 81 (A): CB 18.600 18.600 19.003 -0.404 RESID 81 (A): H 7.420 7.420 8.720 -1.300 RESID 82 (K): N 114.500 114.500 117.192 -2.692 RESID 82 (K): HA 4.250 4.250 4.021 0.229 RESID 82 (K): C 177.700 177.700 178.714 -1.014 RESID 82 (K): CA 55.800 55.800 58.686 -2.886 RESID 82 (K): CB 31.400 31.400 32.395 -0.995 RESID 82 (K): H 8.190 8.190 7.917 0.273 RESID 83 (E): N 118.700 118.700 119.804 -1.104 RESID 83 (E): HA 4.200 4.200 4.384 -0.184 RESID 83 (E): CA 55.800 55.800 54.921 0.879 RESID 83 (E): CB 29.300 29.300 27.176 2.124 RESID 83 (E): H 7.120 7.120 7.589 -0.469 RESID 84 (A): HA 4.210 4.210 3.878 0.332 RESID 84 (A): C 180.900 180.900 179.208 1.692 RESID 84 (A): CA 55.700 55.700 55.801 -0.101 RESID 84 (A): CB 17.800 17.800 18.861 -1.061 RESID 85 (R): N 115.800 115.800 118.984 -3.184 RESID 85 (R): HA 4.060 4.060 3.963 0.097 RESID 85 (R): C 178.200 178.200 177.935 0.265 RESID 85 (R): CA 56.900 56.900 58.978 -2.078 RESID 85 (R): CB 29.900 29.900 29.768 0.132 RESID 85 (R): H 9.280 9.280 8.097 1.183 RESID 86 (Y): N 118.300 118.300 119.939 -1.639 RESID 86 (Y): HA 3.840 3.840 4.059 -0.219 RESID 86 (Y): C 176.500 176.500 176.800 -0.300 RESID 86 (Y): CA 61.200 61.200 61.461 -0.261 RESID 86 (Y): CB 38.200 38.200 37.832 0.368 RESID 86 (Y): H 7.270 7.270 8.663 -1.393 RESID 87 (A): N 120.500 120.500 119.119 1.381 RESID 87 (A): HA 4.340 4.340 3.491 0.849 RESID 87 (A): C 181.900 181.900 180.400 1.500 RESID 87 (A): CA 54.400 54.400 54.289 0.111 RESID 87 (A): CB 18.400 18.400 17.690 0.710 RESID 87 (A): H 7.110 7.110 7.798 -0.688 RESID 88 (E): N 119.500 119.500 120.056 -0.556 RESID 88 (E): HA 3.980 3.980 4.034 -0.054 RESID 88 (E): C 178.800 178.800 178.416 0.384 RESID 88 (E): CA 59.300 59.300 58.769 0.531 RESID 88 (E): CB 30.500 30.500 29.597 0.903 RESID 88 (E): H 8.240 8.240 8.128 0.112 RESID 89 (L): N 115.100 115.100 117.342 -2.242 RESID 89 (L): HA 4.280 4.280 4.221 0.059 RESID 89 (L): C 176.900 176.900 177.345 -0.445 RESID 89 (L): CA 54.500 54.500 55.481 -0.981 RESID 89 (L): CB 42.800 42.800 42.313 0.487 RESID 89 (L): H 7.430 7.430 7.999 -0.569 RESID 90 (G): N 108.200 108.200 106.102 2.098 RESID 90 (G): C 176.900 176.900 175.865 1.035 RESID 90 (G): CA 47.000 47.000 45.595 1.405 RESID 90 (G): H 7.690 7.690 7.525 0.165 RESID 91 (L): N 113.000 113.000 120.016 -7.016 RESID 91 (L): HA 3.770 3.770 4.071 -0.301 RESID 91 (L): CA 55.700 55.700 57.251 -1.551 RESID 91 (L): CB 39.300 39.300 41.002 -1.702 RESID 91 (L): H 7.000 7.000 7.365 -0.365 RESID 92 (D): N 117.000 117.000 115.352 1.648 RESID 92 (D): HA 4.440 4.440 4.523 -0.083 RESID 92 (D): C 175.400 175.400 175.898 -0.498 RESID 92 (D): CA 54.800 54.800 55.211 -0.411 RESID 92 (D): CB 40.700 40.700 40.820 -0.120 RESID 92 (D): H 8.510 8.510 7.894 0.616 RESID 93 (D): N 120.600 120.600 120.096 0.504 RESID 93 (D): HA 4.580 4.580 4.593 -0.013 RESID 93 (D): C 176.000 176.000 176.236 -0.236 RESID 93 (D): CA 52.100 52.100 53.896 -1.796 RESID 93 (D): CB 41.500 41.500 40.950 0.550 RESID 93 (D): H 7.000 7.000 7.546 -0.546 RESID 94 (P): HA 4.300 4.300 4.319 -0.019 RESID 94 (P): C 178.100 178.100 176.996 1.104 RESID 94 (P): CA 63.800 63.800 63.930 -0.130 RESID 94 (P): CB 32.200 32.200 31.951 0.249 RESID 95 (A): N 121.900 121.900 120.132 1.768 RESID 95 (A): HA 4.270 4.270 4.452 -0.182 RESID 95 (A): C 178.400 178.400 176.441 1.959 RESID 95 (A): CA 52.500 52.500 51.852 0.648 RESID 95 (A): CB 19.200 19.200 18.196 1.004 RESID 95 (A): H 8.610 8.610 8.112 0.498 RESID 96 (L): N 117.600 117.600 118.996 -1.396 RESID 96 (L): HA 4.170 4.170 4.736 -0.566 RESID 96 (L): C 177.600 177.600 176.393 1.207 RESID 96 (L): CA 55.500 55.500 53.856 1.643 RESID 96 (L): CB 42.400 42.400 44.185 -1.786 RESID 96 (L): H 7.010 7.010 7.460 -0.450 RESID 97 (S): N 119.200 119.200 112.719 6.481 RESID 97 (S): HA 4.360 4.360 4.765 -0.405 RESID 97 (S): C 174.400 174.400 173.853 0.547 RESID 97 (S): CA 57.300 57.300 57.450 -0.150 RESID 97 (S): CB 64.900 64.900 65.938 -1.038 RESID 97 (S): H 8.620 8.620 8.140 0.480 RESID 98 (D): N 122.000 122.000 121.968 0.032 RESID 98 (D): HA 4.270 4.270 4.286 -0.016 RESID 98 (D): C 178.100 178.100 178.199 -0.099 RESID 98 (D): CA 57.800 57.800 57.226 0.574 RESID 98 (D): CB 40.100 40.100 40.847 -0.747 RESID 98 (D): H 9.050 9.050 8.630 0.420 RESID 99 (E): N 116.100 116.100 120.134 -4.034 RESID 99 (E): HA 3.790 3.790 3.949 -0.159 RESID 99 (E): C 176.800 176.800 178.680 -1.880 RESID 99 (E): CA 59.900 59.900 59.688 0.212 RESID 99 (E): CB 29.200 29.200 29.540 -0.340 RESID 99 (E): H 8.250 8.250 8.502 -0.252 RESID 100 (V): N 118.000 118.000 115.961 2.039 RESID 100 (V): HA 3.810 3.810 3.748 0.062 RESID 100 (V): C 179.200 179.200 177.936 1.264 RESID 100 (V): CA 65.600 65.600 65.430 0.171 RESID 100 (V): CB 31.400 31.400 31.497 -0.097 RESID 100 (V): H 7.290 7.290 7.462 -0.172 RESID 101 (L): N 120.100 120.100 120.981 -0.881 RESID 101 (L): HA 3.950 3.950 4.034 -0.084 RESID 101 (L): CA 58.100 58.100 57.967 0.133 RESID 101 (L): CB 41.500 41.500 40.854 0.646 RESID 101 (L): H 7.610 7.610 7.896 -0.286 RESID 102 (I): N 118.900 118.900 120.107 -1.207 RESID 102 (I): HA 3.420 3.420 3.508 -0.088 RESID 102 (I): C 177.700 177.700 177.771 -0.071 RESID 102 (I): CA 66.400 66.400 66.094 0.306 RESID 102 (I): CB 38.500 38.500 37.579 0.921 RESID 102 (I): H 8.260 8.260 8.608 -0.348 RESID 103 (D): N 118.000 118.000 119.926 -1.926 RESID 103 (D): HA 4.320 4.320 4.258 0.062 RESID 103 (D): C 179.400 179.400 178.784 0.616 RESID 103 (D): CA 57.800 57.800 57.508 0.292 RESID 103 (D): CB 40.100 40.100 40.087 0.013 RESID 103 (D): H 8.080 8.080 8.144 -0.064 RESID 104 (A): N 121.500 121.500 121.778 -0.278 RESID 104 (A): HA 4.070 4.070 4.075 -0.005 RESID 104 (A): C 179.900 179.900 179.255 0.645 RESID 104 (A): CA 55.400 55.400 54.970 0.430 RESID 104 (A): CB 17.700 17.700 18.675 -0.976 RESID 104 (A): H 8.210 8.210 8.000 0.210 RESID 105 (M): N 115.800 115.800 119.403 -3.603 RESID 105 (M): HA 3.940 3.940 4.112 -0.172 RESID 105 (M): C 176.700 176.700 178.461 -1.761 RESID 105 (M): CA 59.500 59.500 59.004 0.496 RESID 105 (M): CB 35.400 35.400 32.953 2.447 RESID 105 (M): H 7.520 7.520 7.775 -0.255 RESID 106 (I): N 118.100 118.100 116.805 1.295 RESID 106 (I): HA 4.020 4.020 3.862 0.158 RESID 106 (I): C 178.200 178.200 177.649 0.551 RESID 106 (I): CA 62.000 62.000 63.345 -1.345 RESID 106 (I): CB 36.700 36.700 36.754 -0.054 RESID 106 (I): H 7.730 7.730 8.412 -0.682 RESID 107 (S): N 112.400 112.400 113.405 -1.005 RESID 107 (S): HA 4.340 4.340 4.433 -0.093 RESID 107 (S): C 174.800 174.800 175.080 -0.280 RESID 107 (S): CA 60.400 60.400 59.393 1.007 RESID 107 (S): CB 64.000 64.000 63.998 0.002 RESID 107 (S): H 8.160 8.160 7.535 0.625 RESID 108 (N): N 116.400 116.400 120.082 -3.682 RESID 108 (N): HA 5.290 5.290 5.028 0.262 RESID 108 (N): CA 51.100 51.100 51.920 -0.820 RESID 108 (N): CB 40.200 40.200 38.527 1.673 RESID 108 (N): H 7.700 7.700 7.794 -0.094 RESID 109 (P): HA 4.770 4.770 4.331 0.439 RESID 109 (P): CA 65.800 65.800 64.986 0.814 RESID 109 (P): CB 32.200 32.200 31.796 0.404 RESID 110 (V): N 119.100 119.100 117.793 1.307 RESID 110 (V): HA 4.050 4.050 3.836 0.214 RESID 110 (V): C 175.200 175.200 176.400 -1.200 RESID 110 (V): CA 64.600 64.600 63.285 1.315 RESID 110 (V): CB 31.200 31.200 31.141 0.059 RESID 110 (V): H 8.280 8.280 7.924 0.356 RESID 111 (L): N 115.200 115.200 111.943 3.257 RESID 111 (L): CA 55.400 55.400 55.145 0.255 RESID 111 (L): CB 44.200 44.200 41.886 2.314 RESID 111 (L): H 8.420 8.420 7.260 1.160 RESID 112 (M): N 118.900 118.900 118.261 0.639 RESID 112 (M): HA 4.060 4.060 4.279 -0.219 RESID 112 (M): CA 56.500 56.500 56.706 -0.206 RESID 112 (M): CB 35.600 35.600 32.139 3.462 RESID 112 (M): H 7.940 7.940 7.664 0.276 RESID 113 (N): N 125.800 125.800 120.621 5.179 RESID 113 (N): HA 4.640 4.640 4.699 -0.059 RESID 113 (N): C 170.700 170.700 175.995 -5.295 RESID 113 (N): CA 52.200 52.200 53.029 -0.829 RESID 113 (N): CB 36.900 36.900 38.350 -1.450 RESID 113 (N): H 9.140 9.140 8.251 0.889 RESID 114 (R): N 113.200 113.200 120.554 -7.354 RESID 114 (R): CA 53.800 53.800 59.286 -5.486 RESID 114 (R): CB 30.800 30.800 29.471 1.329 RESID 114 (R): H 7.970 7.970 8.332 -0.362 RESID 115 (P): HA 4.820 4.820 4.700 0.120 RESID 115 (P): C 175.400 175.400 176.132 -0.732 RESID 115 (P): CA 62.600 62.600 62.645 -0.045 RESID 115 (P): CB 33.400 33.400 30.925 2.475 RESID 116 (V): N 124.500 124.500 126.665 -2.165 RESID 116 (V): HA 5.080 5.080 4.344 0.736 RESID 116 (V): C 174.500 174.500 174.259 0.241 RESID 116 (V): CA 62.500 62.500 61.412 1.088 RESID 116 (V): CB 33.000 33.000 35.778 -2.778 RESID 116 (V): H 7.840 7.840 8.825 -0.985 RESID 117 (V): N 128.000 128.000 126.554 1.446 RESID 117 (V): HA 4.780 4.780 4.420 0.360 RESID 117 (V): CA 61.000 61.000 60.913 0.088 RESID 117 (V): CB 34.800 34.800 34.502 0.298 RESID 117 (V): H 8.670 8.670 8.960 -0.290 RESID 118 (V): N 125.700 125.700 129.337 -3.637 RESID 118 (V): C 175.700 175.700 174.715 0.985 RESID 118 (V): CA 61.200 61.200 60.601 0.599 RESID 118 (V): CB 35.000 35.000 32.025 2.975 RESID 118 (V): H 9.110 9.110 9.349 -0.239 RESID 119 (T): N 118.500 118.500 118.948 -0.448 RESID 119 (T): HA 5.490 5.490 5.016 0.474 RESID 119 (T): CA 58.800 58.800 58.536 0.264 RESID 119 (T): CB 69.800 69.800 70.671 -0.870 RESID 119 (T): H 9.370 9.370 8.856 0.514 RESID 120 (P): HA 4.480 4.480 4.480 0.000 RESID 120 (P): C 177.800 177.800 177.018 0.782 RESID 120 (P): CA 65.100 65.100 64.662 0.438 RESID 120 (P): CB 32.300 32.300 31.662 0.638 RESID 121 (K): N 113.600 113.600 119.133 -5.533 RESID 121 (K): HA 4.260 4.260 4.494 -0.234 RESID 121 (K): C 176.400 176.400 175.663 0.737 RESID 121 (K): CA 57.200 57.200 54.826 2.374 RESID 121 (K): CB 33.800 33.800 33.774 0.026 RESID 121 (K): H 8.360 8.360 7.689 0.671 RESID 122 (G): N 108.400 108.400 105.622 2.778 RESID 122 (G): C 169.500 169.500 172.316 -2.816 RESID 122 (G): CA 45.100 45.100 44.885 0.215 RESID 122 (G): H 7.900 7.900 7.522 0.378 RESID 123 (V): N 117.100 117.100 119.301 -2.201 RESID 123 (V): HA 5.460 5.460 4.931 0.528 RESID 123 (V): C 176.100 176.100 174.462 1.638 RESID 123 (V): CA 60.000 60.000 61.496 -1.496 RESID 123 (V): CB 34.800 34.800 36.023 -1.223 RESID 123 (V): H 8.080 8.080 8.515 -0.435 RESID 124 (R): N 122.300 122.300 121.393 0.907 RESID 124 (R): HA 4.660 4.660 4.652 0.008 RESID 124 (R): C 174.800 174.800 174.257 0.543 RESID 124 (R): CA 54.400 54.400 54.475 -0.075 RESID 124 (R): CB 35.900 35.900 34.951 0.949 RESID 124 (R): H 8.510 8.510 8.721 -0.211 RESID 125 (L): N 125.500 125.500 123.332 2.168 RESID 125 (L): HA 4.600 4.600 4.188 0.412 RESID 125 (L): C 176.500 176.500 177.993 -1.493 RESID 125 (L): CA 54.700 54.700 56.217 -1.517 RESID 125 (L): CB 40.900 40.900 42.230 -1.330 RESID 125 (L): H 8.860 8.860 8.720 0.140 RESID 126 (C): N 129.700 129.700 123.732 5.968 RESID 126 (C): HA 4.490 4.490 4.212 0.278 RESID 126 (C): C 172.000 172.000 174.135 -2.135 RESID 126 (C): CA 59.900 59.900 59.882 0.018 RESID 126 (C): CB 27.300 27.300 27.958 -0.658 RESID 126 (C): H 8.540 8.540 8.621 -0.081 RESID 127 (R): N 117.500 117.500 118.572 -1.072 RESID 127 (R): HA 4.190 4.190 4.669 -0.479 RESID 127 (R): CA 53.200 53.200 53.108 0.092 RESID 127 (R): CB 33.400 33.400 31.629 1.771 RESID 127 (R): H 6.930 6.930 7.132 -0.202 RESID 128 (P): C 177.100 177.100 177.100 0.000 RESID 128 (P): CA 63.200 63.200 62.455 0.745 RESID 128 (P): CB 35.300 35.300 32.532 2.768 RESID 129 (A): N 124.000 124.000 120.552 3.448 RESID 129 (A): HA 3.850 3.850 4.028 -0.178 RESID 129 (A): C 177.700 177.700 179.678 -1.978 RESID 129 (A): CA 55.200 55.200 54.743 0.457 RESID 129 (A): CB 19.900 19.900 18.959 0.941 RESID 129 (A): H 9.320 9.320 8.487 0.833 RESID 130 (E): N 111.600 111.600 117.825 -6.225 RESID 130 (E): HA 3.840 3.840 3.941 -0.101 RESID 130 (E): C 178.200 178.200 178.717 -0.517 RESID 130 (E): CA 60.500 60.500 59.583 0.917 RESID 130 (E): CB 28.100 28.100 29.369 -1.269 RESID 130 (E): H 9.490 9.490 8.393 1.097 RESID 131 (T): N 116.100 116.100 113.815 2.285 RESID 131 (T): HA 4.040 4.040 4.004 0.036 RESID 131 (T): C 175.800 175.800 176.568 -0.768 RESID 131 (T): CA 65.600 65.600 65.566 0.034 RESID 131 (T): CB 69.800 69.800 68.511 1.289 RESID 131 (T): H 7.940 7.940 7.639 0.301 RESID 132 (V): N 119.200 119.200 121.810 -2.610 RESID 132 (V): HA 3.880 3.880 3.596 0.284 RESID 132 (V): C 176.500 176.500 177.631 -1.131 RESID 132 (V): CA 64.100 64.100 65.760 -1.660 RESID 132 (V): CB 32.400 32.400 31.622 0.778 RESID 132 (V): H 8.130 8.130 7.612 0.518 RESID 133 (Q): N 118.500 118.500 118.390 0.110 RESID 133 (Q): HA 3.850 3.850 4.078 -0.228 RESID 133 (Q): C 178.500 178.500 177.941 0.559 RESID 133 (Q): CA 58.800 58.800 58.472 0.328 RESID 133 (Q): CB 28.000 28.000 28.733 -0.733 RESID 133 (Q): H 7.690 7.690 7.863 -0.173 RESID 134 (E): N 115.200 115.200 119.541 -4.341 RESID 134 (E): HA 4.140 4.140 4.194 -0.054 RESID 134 (E): C 177.000 177.000 178.487 -1.487 RESID 134 (E): CA 57.800 57.800 58.644 -0.844 RESID 134 (E): CB 29.900 29.900 30.274 -0.374 RESID 134 (E): H 7.620 7.620 7.855 -0.235 RESID 135 (L): N 115.600 115.600 119.545 -3.945 RESID 135 (L): HA 4.220 4.220 4.263 -0.043 RESID 135 (L): C 176.100 176.100 177.076 -0.976 RESID 135 (L): CA 53.800 53.800 57.153 -3.353 RESID 135 (L): CB 43.300 43.300 42.904 0.396 RESID 135 (L): H 7.740 7.740 7.689 0.051 N HA C CA CB H RESID 10 (G): -3.484 ----- 1.682 0.237 ----- 0.110 RESID 11 (T): -0.123 -0.389 ----- 0.923 -0.806 0.225 RESID 12 (L): 3.908 -0.662 2.746 1.488 -1.962 0.124 RESID 13 (E): 1.880 -0.194 2.087 0.293 -2.028 0.391 RESID 14 (A): -1.261 -0.343 2.733 0.618 -2.529 -0.266 RESID 15 (Q): -1.267 -0.252 2.373 0.174 -1.811 -0.154 RESID 16 (T): -3.328 -0.279 1.853 0.728 -0.553 0.029 RESID 17 (Q): 1.386 ----- 0.940 1.373 -2.342 -0.059 RESID 18 (G): 1.460 ----- ----- -0.195 ----- 0.142 RESID 19 (P): ----- -0.169 0.065 1.085 -0.019 ----- RESID 20 (G): 3.008 ----- 0.067 0.650 ----- 0.506 RESID 21 (S): 0.958 0.058 0.423 -0.048 1.247 0.025 RESID 22 (M): 1.353 -0.154 -0.309 -0.201 0.376 0.675 RESID 23 (D): 1.948 -0.271 ----- 0.794 0.657 -0.392 RESID 24 (V): 6.945 0.004 0.674 0.987 0.849 0.265 RESID 25 (T): 1.380 0.514 -0.917 0.062 1.014 0.523 RESID 26 (I): -0.548 0.334 -2.023 -0.450 1.561 0.139 RESID 27 (Y): 7.067 -0.086 ----- 2.027 -3.063 0.125 RESID 29 (N): ----- ----- ----- ----- 4.968 ----- RESID 30 (P): ----- 0.461 1.456 0.958 0.697 ----- RESID 31 (V): -9.774 0.003 0.178 0.699 -2.780 -0.668 RESID 32 (C): -1.198 0.015 ----- -1.130 4.143 -1.000 RESID 33 (G): ----- ----- 1.375 1.221 ----- ----- RESID 34 (T): 6.848 0.196 -0.754 1.514 -0.290 1.224 RESID 35 (S): 5.548 ----- 1.656 2.062 0.664 1.127 RESID 36 (R): -6.885 -0.083 0.728 2.499 1.702 0.344 RESID 37 (K): 1.221 0.188 0.802 -0.243 0.156 0.089 RESID 38 (V): 1.533 -0.016 -0.747 0.031 0.254 0.635 RESID 39 (L): 0.826 ----- -0.983 0.692 0.438 -0.278 RESID 40 (G): -4.316 ----- 0.318 0.189 ----- -0.250 RESID 41 (M): 0.718 -0.421 -0.087 2.632 1.913 0.427 RESID 42 (I): 0.085 0.026 -0.336 0.710 1.522 -0.035 RESID 43 (R): -2.012 ----- 3.226 -0.510 -0.953 -0.509 RESID 44 (E): 5.233 -0.117 0.050 0.784 0.081 0.716 RESID 45 (A): -0.452 0.255 0.036 -0.486 -1.297 -0.275 RESID 46 (G): 1.714 ----- -0.040 0.524 ----- 0.294 RESID 47 (I): 2.063 -0.291 -0.186 0.992 0.846 -0.546 RESID 48 (E): 2.451 0.558 ----- -1.038 -0.085 -0.164 RESID 49 (P): ----- -0.186 -1.291 -0.303 0.078 ----- RESID 50 (H): -2.622 -0.037 0.128 0.404 -2.286 0.610 RESID 51 (V): 0.426 -0.014 0.699 0.062 0.124 0.047 RESID 52 (I): -1.406 -0.112 1.924 -0.002 -1.508 0.397 RESID 53 (E): 0.751 0.607 -1.118 -0.338 -1.756 0.471 RESID 54 (Y): -3.078 0.440 -0.631 -3.115 -2.286 -0.038 RESID 55 (M): -1.264 ----- ----- ----- ----- 0.144 RESID 56 (K): ----- ----- 0.601 -0.811 -3.532 ----- RESID 57 (T): -5.332 0.027 ----- ----- 1.891 -0.426 RESID 58 (P): ----- 0.255 1.496 -0.173 0.850 ----- RESID 59 (L): -1.271 -0.249 ----- ----- -0.899 0.645 RESID 60 (P): ----- -0.094 0.859 -0.062 -0.231 ----- RESID 61 (R): 5.504 -0.166 0.199 1.046 1.043 0.222 RESID 62 (D): -7.546 -0.078 0.603 0.056 -0.453 0.334 RESID 63 (M): -0.915 0.316 -0.245 -1.281 0.178 -0.755 RESID 64 (L): 1.546 -0.083 -0.425 0.167 -0.398 -0.560 RESID 65 (V): -3.185 -0.093 0.525 0.067 0.606 0.310 RESID 66 (E): 0.184 0.304 -0.361 -0.599 -0.460 -0.590 RESID 67 (L): 0.990 -0.127 0.249 0.415 -0.145 0.618 RESID 68 (L): 0.834 -0.410 0.798 0.664 0.111 -0.135 RESID 69 (R): 0.896 -0.208 2.115 1.163 0.280 -0.237 RESID 70 (Q): 1.000 -0.091 1.821 1.231 0.720 0.712 RESID 71 (M): -0.387 0.077 -1.532 -0.659 2.979 0.589 RESID 72 (A): 4.092 -0.554 0.242 0.545 -5.291 0.696 RESID 73 (I): -5.945 ----- 0.122 0.918 1.309 -0.399 RESID 74 (S): -1.249 0.534 ----- -2.178 0.975 0.413 RESID 75 (P): ----- 0.449 0.742 0.859 0.243 ----- RESID 76 (R): -3.273 ----- 1.254 2.031 -0.731 0.240 RESID 77 (A): 1.506 -0.217 1.096 2.541 -0.211 0.264 RESID 78 (L): -0.809 0.033 -1.896 -2.218 1.003 0.312 RESID 79 (L): -2.012 0.702 2.105 0.383 5.154 -0.519 RESID 80 (R): -0.470 0.177 -2.847 -0.225 -0.298 0.721 RESID 81 (A): 0.192 -1.699 -1.094 -2.455 -0.404 -1.300 RESID 82 (K): -2.692 0.229 -1.014 -2.886 -0.995 0.273 RESID 83 (E): -1.104 -0.184 ----- 0.879 2.124 -0.469 RESID 84 (A): ----- 0.332 1.692 -0.101 -1.061 ----- RESID 85 (R): -3.184 0.097 0.265 -2.078 0.132 1.183 RESID 86 (Y): -1.639 -0.219 -0.300 -0.261 0.368 -1.393 RESID 87 (A): 1.381 0.849 1.500 0.111 0.710 -0.688 RESID 88 (E): -0.556 -0.054 0.384 0.531 0.903 0.112 RESID 89 (L): -2.242 0.059 -0.445 -0.981 0.487 -0.569 RESID 90 (G): 2.098 ----- 1.035 1.405 ----- 0.165 RESID 91 (L): -7.016 -0.301 ----- -1.551 -1.702 -0.365 RESID 92 (D): 1.648 -0.083 -0.498 -0.411 -0.120 0.616 RESID 93 (D): 0.504 -0.013 -0.236 -1.796 0.550 -0.546 RESID 94 (P): ----- -0.019 1.104 -0.130 0.249 ----- RESID 95 (A): 1.768 -0.182 1.959 0.648 1.004 0.498 RESID 96 (L): -1.396 -0.566 1.207 1.643 -1.786 -0.450 RESID 97 (S): 6.481 -0.405 0.547 -0.150 -1.038 0.480 RESID 98 (D): 0.032 -0.016 -0.099 0.574 -0.747 0.420 RESID 99 (E): -4.034 -0.159 -1.880 0.212 -0.340 -0.252 RESID 100 (V): 2.039 0.062 1.264 0.171 -0.097 -0.172 RESID 101 (L): -0.881 -0.084 ----- 0.133 0.646 -0.286 RESID 102 (I): -1.207 -0.088 -0.071 0.306 0.921 -0.348 RESID 103 (D): -1.926 0.062 0.616 0.292 0.013 -0.064 RESID 104 (A): -0.278 -0.005 0.645 0.430 -0.976 0.210 RESID 105 (M): -3.603 -0.172 -1.761 0.496 2.447 -0.255 RESID 106 (I): 1.295 0.158 0.551 -1.345 -0.054 -0.682 RESID 107 (S): -1.005 -0.093 -0.280 1.007 0.002 0.625 RESID 108 (N): -3.682 0.262 ----- -0.820 1.673 -0.094 RESID 109 (P): ----- 0.439 ----- 0.814 0.404 ----- RESID 110 (V): 1.307 0.214 -1.200 1.315 0.059 0.356 RESID 111 (L): 3.257 ----- ----- 0.255 2.314 1.160 RESID 112 (M): 0.639 -0.219 ----- -0.206 3.462 0.276 RESID 113 (N): 5.179 -0.059 -5.295 -0.829 -1.450 0.889 RESID 114 (R): -7.354 ----- ----- -5.486 1.329 -0.362 RESID 115 (P): ----- 0.120 -0.732 -0.045 2.475 ----- RESID 116 (V): -2.165 0.736 0.241 1.088 -2.778 -0.985 RESID 117 (V): 1.446 0.360 ----- 0.088 0.298 -0.290 RESID 118 (V): -3.637 ----- 0.985 0.599 2.975 -0.239 RESID 119 (T): -0.448 0.474 ----- 0.264 -0.870 0.514 RESID 120 (P): ----- 0.000 0.782 0.438 0.638 ----- RESID 121 (K): -5.533 -0.234 0.737 2.374 0.026 0.671 RESID 122 (G): 2.778 ----- -2.816 0.215 ----- 0.378 RESID 123 (V): -2.201 0.528 1.638 -1.496 -1.223 -0.435 RESID 124 (R): 0.907 0.008 0.543 -0.075 0.949 -0.211 RESID 125 (L): 2.168 0.412 -1.493 -1.517 -1.330 0.140 RESID 126 (C): 5.968 0.278 -2.135 0.018 -0.658 -0.081 RESID 127 (R): -1.072 -0.479 ----- 0.092 1.771 -0.202 RESID 128 (P): ----- ----- 0.000 0.745 2.768 ----- RESID 129 (A): 3.448 -0.178 -1.978 0.457 0.941 0.833 RESID 130 (E): -6.225 -0.101 -0.517 0.917 -1.269 1.097 RESID 131 (T): 2.285 0.036 -0.768 0.034 1.289 0.301 RESID 132 (V): -2.610 0.284 -1.131 -1.660 0.778 0.518 RESID 133 (Q): 0.110 -0.228 0.559 0.328 -0.733 -0.173 RESID 134 (E): -4.341 -0.054 -1.487 -0.844 -0.374 -0.235 RESID 135 (L): -3.945 -0.043 -0.976 -3.353 0.396 0.051 DATA CS_STAT_INFO N RMS: 3.257 ppm Count: 110 Average Difference: 0.247 +/- 3.262 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 118 Average Difference: -0.030 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 1.356 ppm Count: 104 Average Difference: -0.180 +/- 1.350 ppm DATA CS_STAT_INFO CA RMS: 1.215 ppm Count: 122 Average Difference: -0.095 +/- 1.217 ppm DATA CS_STAT_INFO CB RMS: 1.608 ppm Count: 117 Average Difference: -0.120 +/- 1.610 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 110 Average Difference: -0.075 +/- 0.520 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 9 (M): C 176.700 176.700 174.713 1.987 RESID 9 (M): CA 55.600 55.600 54.542 1.058 RESID 9 (M): CB 32.700 32.700 35.988 -3.288 RESID 10 (G): N 109.800 109.800 108.547 1.253 RESID 10 (G): C 174.400 174.400 173.408 0.992 RESID 10 (G): CA 45.300 45.300 45.022 0.278 RESID 10 (G): H 8.480 8.480 8.500 -0.020 RESID 11 (T): N 113.500 113.500 115.205 -1.705 RESID 11 (T): HA 4.330 4.330 4.694 -0.364 RESID 11 (T): CA 62.100 62.100 61.974 0.126 RESID 11 (T): CB 69.900 69.900 69.657 0.243 RESID 11 (T): H 8.080 8.080 7.975 0.105 RESID 12 (L): N 123.900 123.900 121.969 1.931 RESID 12 (L): HA 4.310 4.310 4.880 -0.570 RESID 12 (L): C 177.700 177.700 175.511 2.189 RESID 12 (L): CA 55.800 55.800 53.741 2.059 RESID 12 (L): CB 42.200 42.200 42.716 -0.516 RESID 12 (L): H 8.390 8.390 8.636 -0.246 RESID 13 (E): N 121.300 121.300 119.607 1.693 RESID 13 (E): HA 4.200 4.200 4.149 0.051 RESID 13 (E): C 176.500 176.500 175.750 0.750 RESID 13 (E): CA 57.100 57.100 56.668 0.432 RESID 13 (E): CB 29.900 29.900 30.449 -0.549 RESID 13 (E): H 8.430 8.430 8.414 0.016 RESID 14 (A): N 124.100 124.100 125.677 -1.577 RESID 14 (A): HA 4.270 4.270 4.403 -0.133 RESID 14 (A): C 177.900 177.900 176.472 1.428 RESID 14 (A): CA 52.800 52.800 52.991 -0.191 RESID 14 (A): CB 19.200 19.200 19.498 -0.298 RESID 14 (A): H 8.270 8.270 8.614 -0.344 RESID 15 (Q): N 118.900 118.900 117.037 1.863 RESID 15 (Q): HA 4.240 4.240 4.430 -0.190 RESID 15 (Q): C 176.500 176.500 175.205 1.295 RESID 15 (Q): CA 55.800 55.800 55.399 0.401 RESID 15 (Q): CB 29.400 29.400 28.863 0.537 RESID 15 (Q): H 8.360 8.360 7.766 0.594 RESID 16 (T): N 114.900 114.900 114.982 -0.082 RESID 16 (T): HA 4.360 4.360 4.167 0.193 RESID 16 (T): C 174.600 174.600 175.811 -1.211 RESID 16 (T): CA 61.900 61.900 61.852 0.048 RESID 16 (T): CB 69.800 69.800 69.844 -0.044 RESID 16 (T): H 8.190 8.190 8.258 -0.068 RESID 17 (Q): N 122.100 122.100 121.027 1.073 RESID 17 (Q): C 176.100 176.100 176.796 -0.696 RESID 17 (Q): CA 55.700 55.700 57.895 -2.195 RESID 17 (Q): CB 29.700 29.700 29.231 0.469 RESID 17 (Q): H 8.440 8.440 8.492 -0.052 RESID 18 (G): N 110.100 110.100 107.929 2.171 RESID 18 (G): CA 44.700 44.700 44.227 0.473 RESID 18 (G): H 8.370 8.370 8.484 -0.114 RESID 19 (P): HA 4.440 4.440 4.435 0.005 RESID 19 (P): C 177.700 177.700 177.349 0.351 RESID 19 (P): CA 63.700 63.700 62.841 0.859 RESID 19 (P): CB 32.400 32.400 32.160 0.240 RESID 20 (G): N 109.200 109.200 110.677 -1.477 RESID 20 (G): C 174.400 174.400 174.618 -0.218 RESID 20 (G): CA 45.400 45.400 45.373 0.027 RESID 20 (G): H 8.620 8.620 8.478 0.142 RESID 21 (S): N 115.000 115.000 114.901 0.099 RESID 21 (S): HA 4.420 4.420 4.526 -0.106 RESID 21 (S): C 174.600 174.600 174.141 0.459 RESID 21 (S): CA 58.600 58.600 58.334 0.266 RESID 21 (S): CB 64.100 64.100 64.002 0.098 RESID 21 (S): H 8.180 8.180 8.672 -0.492 RESID 22 (M): N 121.500 121.500 119.331 2.169 RESID 22 (M): HA 4.440 4.440 4.397 0.043 RESID 22 (M): C 175.100 175.100 175.393 -0.293 RESID 22 (M): CA 55.600 55.600 56.551 -0.951 RESID 22 (M): CB 33.600 33.600 32.432 1.168 RESID 22 (M): H 8.340 8.340 7.588 0.752 RESID 23 (D): N 123.000 123.000 123.639 -0.639 RESID 23 (D): HA 4.610 4.610 4.892 -0.282 RESID 23 (D): CA 54.800 54.800 53.912 0.888 RESID 23 (D): CB 41.700 41.700 42.417 -0.717 RESID 23 (D): H 8.170 8.170 8.618 -0.448 RESID 24 (V): N 123.200 123.200 115.979 7.221 RESID 24 (V): HA 5.040 5.040 4.915 0.125 RESID 24 (V): C 174.900 174.900 174.214 0.686 RESID 24 (V): CA 60.900 60.900 59.934 0.966 RESID 24 (V): CB 35.100 35.100 34.881 0.219 RESID 24 (V): H 8.210 8.210 7.725 0.485 RESID 25 (T): N 124.200 124.200 122.088 2.112 RESID 25 (T): HA 5.310 5.310 4.881 0.429 RESID 25 (T): C 172.300 172.300 173.511 -1.211 RESID 25 (T): CA 61.800 61.800 60.971 0.829 RESID 25 (T): CB 71.600 71.600 70.009 1.591 RESID 25 (T): H 9.170 9.170 8.547 0.623 RESID 26 (I): N 122.500 122.500 123.519 -1.019 RESID 26 (I): HA 5.270 5.270 4.850 0.420 RESID 26 (I): C 172.200 172.200 174.373 -2.173 RESID 26 (I): CA 57.700 57.700 58.121 -0.421 RESID 26 (I): CB 42.300 42.300 40.677 1.623 RESID 26 (I): H 8.910 8.910 8.970 -0.060 RESID 27 (Y): N 129.400 129.400 122.751 6.649 RESID 27 (Y): HA 5.180 5.180 5.665 -0.485 RESID 27 (Y): CA 58.500 58.500 56.415 2.085 RESID 27 (Y): CB 37.100 37.100 39.839 -2.739 RESID 27 (Y): H 9.090 9.090 8.856 0.234 RESID 29 (N): CB 42.700 42.700 39.496 3.204 RESID 30 (P): HA 4.850 4.850 4.337 0.513 RESID 30 (P): C 177.000 177.000 176.147 0.853 RESID 30 (P): CA 64.200 64.200 62.914 1.286 RESID 30 (P): CB 32.700 32.700 31.903 0.797 RESID 31 (V): N 112.100 112.100 122.795 -10.695 RESID 31 (V): HA 4.160 4.160 4.300 -0.140 RESID 31 (V): C 175.000 175.000 175.236 -0.236 RESID 31 (V): CA 62.000 62.000 60.347 1.653 RESID 31 (V): CB 31.500 31.500 34.570 -3.070 RESID 31 (V): H 7.290 7.290 8.219 -0.929 RESID 32 (C): N 126.100 126.100 125.641 0.459 RESID 32 (C): HA 4.360 4.360 4.388 -0.028 RESID 32 (C): CA 59.300 59.300 60.148 -0.848 RESID 32 (C): CB 31.200 31.200 27.927 3.273 RESID 32 (C): H 7.780 7.780 8.823 -1.043 RESID 33 (G): C 177.400 177.400 175.646 1.754 RESID 33 (G): CA 47.700 47.700 46.471 1.228 RESID 34 (T): N 123.700 123.700 118.042 5.658 RESID 34 (T): HA 4.250 4.250 3.847 0.403 RESID 34 (T): C 175.600 175.600 176.302 -0.702 RESID 34 (T): CA 67.600 67.600 66.512 1.088 RESID 34 (T): CB 68.700 68.700 68.761 -0.061 RESID 34 (T): H 9.110 9.110 7.905 1.205 RESID 35 (S): N 123.600 123.600 117.585 6.015 RESID 35 (S): C 177.900 177.900 176.535 1.365 RESID 35 (S): CA 63.800 63.800 61.976 1.824 RESID 35 (S): CB 63.800 63.800 63.142 0.658 RESID 35 (S): H 9.530 9.530 8.201 1.329 RESID 36 (R): N 113.400 113.400 120.275 -6.875 RESID 36 (R): HA 4.000 4.000 4.080 -0.080 RESID 36 (R): C 179.200 179.200 178.608 0.592 RESID 36 (R): CA 61.300 61.300 59.124 2.176 RESID 36 (R): CB 31.300 31.300 30.210 1.090 RESID 36 (R): H 8.740 8.740 8.061 0.679 RESID 37 (K): N 121.900 121.900 120.787 1.113 RESID 37 (K): HA 4.140 4.140 4.093 0.047 RESID 37 (K): C 179.400 179.400 178.801 0.599 RESID 37 (K): CA 59.700 59.700 59.506 0.194 RESID 37 (K): CB 32.600 32.600 32.440 0.160 RESID 37 (K): H 7.980 7.980 7.871 0.109 RESID 38 (V): N 120.900 120.900 119.793 1.107 RESID 38 (V): HA 3.620 3.620 3.627 -0.007 RESID 38 (V): C 177.300 177.300 177.869 -0.569 RESID 38 (V): CA 67.300 67.300 67.344 -0.044 RESID 38 (V): CB 31.900 31.900 31.598 0.302 RESID 38 (V): H 8.670 8.670 8.024 0.646 RESID 39 (L): N 120.200 120.200 119.085 1.115 RESID 39 (L): C 178.300 178.300 179.307 -1.007 RESID 39 (L): CA 58.600 58.600 57.931 0.669 RESID 39 (L): CB 41.600 41.600 41.199 0.401 RESID 39 (L): H 8.300 8.300 8.599 -0.299 RESID 40 (G): N 103.600 103.600 106.930 -3.330 RESID 40 (G): C 176.600 176.600 176.141 0.459 RESID 40 (G): CA 47.400 47.400 46.849 0.551 RESID 40 (G): H 8.050 8.050 7.832 0.218 RESID 41 (M): N 122.300 122.300 122.098 0.202 RESID 41 (M): HA 4.030 4.030 4.000 0.030 RESID 41 (M): C 179.200 179.200 178.738 0.462 RESID 41 (M): CA 59.900 59.900 59.532 0.368 RESID 41 (M): CB 33.600 33.600 32.445 1.155 RESID 41 (M): H 8.310 8.310 7.946 0.365 RESID 42 (I): N 120.600 120.600 118.906 1.694 RESID 42 (I): HA 3.540 3.540 3.574 -0.034 RESID 42 (I): C 177.600 177.600 177.959 -0.359 RESID 42 (I): CA 66.200 66.200 65.057 1.143 RESID 42 (I): CB 39.100 39.100 37.278 1.822 RESID 42 (I): H 8.260 8.260 8.158 0.102 RESID 43 (R): N 117.200 117.200 119.562 -2.362 RESID 43 (R): C 182.100 182.100 178.860 3.240 RESID 43 (R): CA 59.100 59.100 59.060 0.039 RESID 43 (R): CB 29.400 29.400 30.110 -0.710 RESID 43 (R): H 7.810 7.810 8.036 -0.226 RESID 44 (E): N 122.200 122.200 117.609 4.591 RESID 44 (E): HA 4.050 4.050 4.299 -0.249 RESID 44 (E): C 177.600 177.600 177.591 0.009 RESID 44 (E): CA 59.100 59.100 58.069 1.031 RESID 44 (E): CB 29.500 29.500 29.523 -0.023 RESID 44 (E): H 8.670 8.670 8.195 0.475 RESID 45 (A): N 120.400 120.400 120.283 0.117 RESID 45 (A): HA 4.420 4.420 4.285 0.135 RESID 45 (A): C 177.300 177.300 178.123 -0.823 RESID 45 (A): CA 52.500 52.500 52.619 -0.119 RESID 45 (A): CB 18.400 18.400 19.465 -1.065 RESID 45 (A): H 7.430 7.430 7.776 -0.346 RESID 46 (G): N 106.000 106.000 105.490 0.510 RESID 46 (G): C 173.800 173.800 173.039 0.761 RESID 46 (G): CA 45.300 45.300 44.676 0.624 RESID 46 (G): H 8.080 8.080 7.715 0.365 RESID 47 (I): N 121.500 121.500 119.013 2.487 RESID 47 (I): HA 4.100 4.100 4.318 -0.218 RESID 47 (I): C 174.100 174.100 173.859 0.241 RESID 47 (I): CA 59.700 59.700 60.595 -0.895 RESID 47 (I): CB 41.100 41.100 42.044 -0.944 RESID 47 (I): H 7.180 7.180 7.508 -0.328 RESID 48 (E): N 127.000 127.000 125.439 1.561 RESID 48 (E): HA 5.200 5.200 4.606 0.594 RESID 48 (E): CA 51.300 51.300 52.181 -0.881 RESID 48 (E): CB 29.400 29.400 29.847 -0.447 RESID 48 (E): H 8.440 8.440 8.614 -0.174 RESID 49 (P): HA 4.640 4.640 4.608 0.032 RESID 49 (P): C 175.200 175.200 176.160 -0.960 RESID 49 (P): CA 61.900 61.900 62.631 -0.731 RESID 49 (P): CB 32.700 32.700 32.920 -0.220 RESID 50 (H): N 119.000 119.000 123.356 -4.356 RESID 50 (H): HA 4.700 4.700 4.697 0.003 RESID 50 (H): C 174.200 174.200 174.551 -0.351 RESID 50 (H): CA 55.400 55.400 55.553 -0.153 RESID 50 (H): CB 29.100 29.100 31.188 -2.088 RESID 50 (H): H 9.160 9.160 8.609 0.551 RESID 51 (V): N 128.400 128.400 126.614 1.786 RESID 51 (V): HA 4.240 4.240 4.308 -0.068 RESID 51 (V): C 175.600 175.600 175.557 0.043 RESID 51 (V): CA 62.200 62.200 62.635 -0.435 RESID 51 (V): CB 32.200 32.200 31.630 0.570 RESID 51 (V): H 8.760 8.760 8.709 0.051 RESID 52 (I): N 129.400 129.400 129.261 0.139 RESID 52 (I): HA 4.220 4.220 4.406 -0.186 RESID 52 (I): C 176.500 176.500 174.781 1.719 RESID 52 (I): CA 60.300 60.300 60.118 0.182 RESID 52 (I): CB 38.200 38.200 41.526 -3.326 RESID 52 (I): H 9.000 9.000 8.795 0.205 RESID 53 (E): N 129.900 129.900 127.534 2.366 RESID 53 (E): HA 5.130 5.130 4.592 0.538 RESID 53 (E): C 174.200 174.200 175.294 -1.094 RESID 53 (E): CA 55.900 55.900 55.396 0.504 RESID 53 (E): CB 28.300 28.300 30.636 -2.336 RESID 53 (E): H 9.180 9.180 8.728 0.452 RESID 54 (Y): N 124.200 124.200 126.746 -2.546 RESID 54 (Y): HA 5.200 5.200 4.747 0.453 RESID 54 (Y): C 174.200 174.200 174.358 -0.158 RESID 54 (Y): CA 54.100 54.100 57.753 -3.653 RESID 54 (Y): CB 38.000 38.000 40.254 -2.253 RESID 54 (Y): H 8.460 8.460 8.599 -0.139 RESID 55 (M): N 121.900 121.900 128.228 -6.328 RESID 55 (M): H 7.660 7.660 8.176 -0.516 RESID 56 (K): C 176.700 176.700 174.693 2.007 RESID 56 (K): CA 56.900 56.900 55.349 1.551 RESID 56 (K): CB 29.200 29.200 33.524 -4.324 RESID 57 (T): N 114.700 114.700 113.830 0.870 RESID 57 (T): HA 4.720 4.720 4.149 0.571 RESID 57 (T): CB 70.500 70.500 68.019 2.481 RESID 57 (T): H 7.940 7.940 8.362 -0.422 RESID 58 (P): HA 4.700 4.700 4.434 0.266 RESID 58 (P): C 177.400 177.400 176.139 1.261 RESID 58 (P): CA 62.800 62.800 63.271 -0.471 RESID 58 (P): CB 32.600 32.600 32.328 0.272 RESID 59 (L): N 125.300 125.300 120.249 5.051 RESID 59 (L): HA 4.580 4.580 4.805 -0.225 RESID 59 (L): CB 42.300 42.300 42.550 -0.251 RESID 59 (L): H 8.760 8.760 8.042 0.718 RESID 60 (P): HA 4.510 4.510 4.546 -0.036 RESID 60 (P): C 178.400 178.400 177.793 0.607 RESID 60 (P): CA 62.100 62.100 62.138 -0.038 RESID 60 (P): CB 32.300 32.300 32.565 -0.265 RESID 61 (R): N 125.800 125.800 118.824 6.976 RESID 61 (R): HA 3.700 3.700 3.883 -0.183 RESID 61 (R): C 177.800 177.800 177.541 0.259 RESID 61 (R): CA 60.800 60.800 59.981 0.819 RESID 61 (R): CB 30.400 30.400 29.125 1.275 RESID 61 (R): H 8.980 8.980 8.730 0.249 RESID 62 (D): N 113.300 113.300 120.363 -7.063 RESID 62 (D): HA 4.240 4.240 4.420 -0.180 RESID 62 (D): C 179.100 179.100 178.862 0.238 RESID 62 (D): CA 57.000 57.000 56.970 0.030 RESID 62 (D): CB 39.700 39.700 40.017 -0.317 RESID 62 (D): H 8.820 8.820 8.767 0.053 RESID 63 (M): N 118.800 118.800 118.713 0.087 RESID 63 (M): HA 4.460 4.460 4.325 0.135 RESID 63 (M): C 177.700 177.700 178.808 -1.108 RESID 63 (M): CA 57.200 57.200 57.264 -0.064 RESID 63 (M): CB 32.500 32.500 31.929 0.571 RESID 63 (M): H 7.340 7.340 7.319 0.021 RESID 64 (L): N 121.000 121.000 121.686 -0.686 RESID 64 (L): HA 3.960 3.960 4.013 -0.053 RESID 64 (L): C 178.000 178.000 178.430 -0.430 RESID 64 (L): CA 58.300 58.300 58.539 -0.239 RESID 64 (L): CB 41.400 41.400 42.026 -0.626 RESID 64 (L): H 7.570 7.570 8.465 -0.895 RESID 65 (V): N 117.200 117.200 119.690 -2.490 RESID 65 (V): HA 3.430 3.430 3.666 -0.236 RESID 65 (V): C 178.500 178.500 177.430 1.070 RESID 65 (V): CA 67.600 67.600 66.492 1.108 RESID 65 (V): CB 32.000 32.000 31.981 0.019 RESID 65 (V): H 8.250 8.250 8.476 -0.226 RESID 66 (E): N 120.200 120.200 120.248 -0.048 RESID 66 (E): HA 4.340 4.340 4.134 0.206 RESID 66 (E): C 178.500 178.500 178.935 -0.435 RESID 66 (E): CA 58.700 58.700 59.030 -0.330 RESID 66 (E): CB 29.200 29.200 29.307 -0.107 RESID 66 (E): H 7.510 7.510 8.044 -0.534 RESID 67 (L): N 121.100 121.100 119.968 1.132 RESID 67 (L): HA 3.990 3.990 4.146 -0.156 RESID 67 (L): C 179.400 179.400 178.962 0.438 RESID 67 (L): CA 58.400 58.400 57.791 0.609 RESID 67 (L): CB 41.800 41.800 41.820 -0.020 RESID 67 (L): H 8.480 8.480 7.945 0.535 RESID 68 (L): N 118.500 118.500 118.285 0.215 RESID 68 (L): HA 3.780 3.780 4.274 -0.494 RESID 68 (L): C 179.100 179.100 178.341 0.759 RESID 68 (L): CA 58.700 58.700 57.825 0.875 RESID 68 (L): CB 41.400 41.400 41.528 -0.128 RESID 68 (L): H 8.250 8.250 8.488 -0.237 RESID 69 (R): N 119.200 119.200 118.312 0.888 RESID 69 (R): HA 4.050 4.050 4.285 -0.235 RESID 69 (R): C 180.400 180.400 178.194 2.206 RESID 69 (R): CA 59.500 59.500 58.308 1.192 RESID 69 (R): CB 30.100 30.100 30.003 0.097 RESID 69 (R): H 7.950 7.950 8.204 -0.254 RESID 70 (Q): N 118.500 118.500 117.256 1.244 RESID 70 (Q): HA 4.030 4.030 4.206 -0.176 RESID 70 (Q): C 179.900 179.900 178.021 1.879 RESID 70 (Q): CA 58.900 58.900 57.689 1.211 RESID 70 (Q): CB 29.400 29.400 28.515 0.885 RESID 70 (Q): H 8.450 8.450 7.847 0.603 RESID 71 (M): N 117.500 117.500 119.108 -1.608 RESID 71 (M): HA 4.140 4.140 4.137 0.003 RESID 71 (M): C 175.200 175.200 177.060 -1.860 RESID 71 (M): CA 58.200 58.200 58.027 0.173 RESID 71 (M): CB 36.200 36.200 33.115 3.084 RESID 71 (M): H 8.380 8.380 7.829 0.551 RESID 72 (A): N 120.400 120.400 117.527 2.873 RESID 72 (A): HA 4.030 4.030 4.464 -0.434 RESID 72 (A): C 176.600 176.600 176.838 -0.238 RESID 72 (A): CA 52.800 52.800 52.239 0.561 RESID 72 (A): CB 16.500 16.500 21.329 -4.829 RESID 72 (A): H 8.100 8.100 7.615 0.485 RESID 73 (I): N 108.600 108.600 114.710 -6.110 RESID 73 (I): C 174.700 174.700 174.777 -0.077 RESID 73 (I): CA 58.900 58.900 58.819 0.081 RESID 73 (I): CB 41.600 41.600 39.210 2.390 RESID 73 (I): H 7.240 7.240 7.849 -0.609 RESID 74 (S): N 116.500 116.500 117.963 -1.463 RESID 74 (S): HA 4.780 4.780 4.586 0.194 RESID 74 (S): CA 55.900 55.900 58.671 -2.771 RESID 74 (S): CB 63.500 63.500 62.568 0.932 RESID 74 (S): H 8.290 8.290 8.608 -0.318 RESID 75 (P): HA 4.760 4.760 4.375 0.385 RESID 75 (P): C 178.200 178.200 178.030 0.170 RESID 75 (P): CA 65.600 65.600 64.321 1.279 RESID 75 (P): CB 32.100 32.100 31.906 0.194 RESID 76 (R): N 114.400 114.400 118.226 -3.826 RESID 76 (R): C 178.100 178.100 175.785 2.315 RESID 76 (R): CA 60.000 60.000 58.773 1.227 RESID 76 (R): CB 29.400 29.400 29.433 -0.033 RESID 76 (R): H 8.340 8.340 8.505 -0.165 RESID 77 (A): N 119.400 119.400 119.671 -0.271 RESID 77 (A): HA 4.230 4.230 4.512 -0.282 RESID 77 (A): C 178.100 178.100 176.685 1.415 RESID 77 (A): CA 53.800 53.800 51.116 2.684 RESID 77 (A): CB 18.600 18.600 19.078 -0.478 RESID 77 (A): H 7.720 7.720 7.513 0.207 RESID 78 (L): N 119.400 119.400 120.188 -0.788 RESID 78 (L): HA 4.380 4.380 4.423 -0.043 RESID 78 (L): C 174.800 174.800 176.621 -1.821 RESID 78 (L): CA 52.900 52.900 54.835 -1.935 RESID 78 (L): CB 44.100 44.100 43.696 0.404 RESID 78 (L): H 7.610 7.610 7.346 0.264 RESID 79 (L): N 118.700 118.700 121.352 -2.652 RESID 79 (L): HA 4.650 4.650 3.962 0.688 RESID 79 (L): C 178.900 178.900 176.550 2.350 RESID 79 (L): CA 55.100 55.100 54.770 0.330 RESID 79 (L): CB 44.600 44.600 39.533 5.067 RESID 79 (L): H 7.220 7.220 7.620 -0.400 RESID 80 (R): N 124.000 124.000 124.291 -0.291 RESID 80 (R): HA 4.220 4.220 4.065 0.155 RESID 80 (R): C 174.800 174.800 175.779 -0.979 RESID 80 (R): CA 56.200 56.200 56.350 -0.150 RESID 80 (R): CB 30.700 30.700 30.633 0.067 RESID 80 (R): H 8.780 8.780 7.939 0.841 RESID 81 (A): N 124.400 124.400 122.469 1.931 RESID 81 (A): HA 2.490 2.490 4.277 -1.787 RESID 81 (A): C 177.600 177.600 178.771 -1.171 RESID 81 (A): CA 52.700 52.700 54.561 -1.861 RESID 81 (A): CB 18.600 18.600 18.961 -0.361 RESID 81 (A): H 7.420 7.420 8.419 -0.999 RESID 82 (K): N 114.500 114.500 117.364 -2.864 RESID 82 (K): HA 4.250 4.250 3.995 0.255 RESID 82 (K): C 177.700 177.700 178.238 -0.538 RESID 82 (K): CA 55.800 55.800 58.285 -2.485 RESID 82 (K): CB 31.400 31.400 32.055 -0.655 RESID 82 (K): H 8.190 8.190 8.298 -0.108 RESID 83 (E): N 118.700 118.700 119.510 -0.810 RESID 83 (E): HA 4.200 4.200 4.366 -0.166 RESID 83 (E): CA 55.800 55.800 54.164 1.636 RESID 83 (E): CB 29.300 29.300 27.765 1.534 RESID 83 (E): H 7.120 7.120 7.770 -0.650 RESID 84 (A): HA 4.210 4.210 3.899 0.311 RESID 84 (A): C 180.900 180.900 179.208 1.692 RESID 84 (A): CA 55.700 55.700 55.754 -0.054 RESID 84 (A): CB 17.800 17.800 18.819 -1.019 RESID 85 (R): N 115.800 115.800 118.988 -3.188 RESID 85 (R): HA 4.060 4.060 3.960 0.100 RESID 85 (R): C 178.200 178.200 177.930 0.270 RESID 85 (R): CA 56.900 56.900 58.998 -2.099 RESID 85 (R): CB 29.900 29.900 29.774 0.126 RESID 85 (R): H 9.280 9.280 8.098 1.182 RESID 86 (Y): N 118.300 118.300 119.896 -1.596 RESID 86 (Y): HA 3.840 3.840 4.059 -0.219 RESID 86 (Y): C 176.500 176.500 176.800 -0.300 RESID 86 (Y): CA 61.200 61.200 61.447 -0.247 RESID 86 (Y): CB 38.200 38.200 37.834 0.366 RESID 86 (Y): H 7.270 7.270 8.669 -1.399 RESID 87 (A): N 120.500 120.500 119.309 1.191 RESID 87 (A): HA 4.340 4.340 3.406 0.934 RESID 87 (A): C 181.900 181.900 180.040 1.860 RESID 87 (A): CA 54.400 54.400 54.194 0.206 RESID 87 (A): CB 18.400 18.400 17.915 0.485 RESID 87 (A): H 7.110 7.110 7.808 -0.698 RESID 88 (E): N 119.500 119.500 120.100 -0.600 RESID 88 (E): HA 3.980 3.980 4.021 -0.041 RESID 88 (E): C 178.800 178.800 178.444 0.356 RESID 88 (E): CA 59.300 59.300 58.773 0.527 RESID 88 (E): CB 30.500 30.500 29.549 0.951 RESID 88 (E): H 8.240 8.240 8.039 0.201 RESID 89 (L): N 115.100 115.100 117.258 -2.158 RESID 89 (L): HA 4.280 4.280 4.220 0.060 RESID 89 (L): C 176.900 176.900 177.376 -0.476 RESID 89 (L): CA 54.500 54.500 55.490 -0.990 RESID 89 (L): CB 42.800 42.800 42.325 0.475 RESID 89 (L): H 7.430 7.430 7.935 -0.505 RESID 90 (G): N 108.200 108.200 106.062 2.138 RESID 90 (G): C 176.900 176.900 175.842 1.058 RESID 90 (G): CA 47.000 47.000 45.575 1.425 RESID 90 (G): H 7.690 7.690 7.599 0.091 RESID 91 (L): N 113.000 113.000 119.863 -6.863 RESID 91 (L): HA 3.770 3.770 4.062 -0.292 RESID 91 (L): CA 55.700 55.700 57.251 -1.551 RESID 91 (L): CB 39.300 39.300 41.026 -1.726 RESID 91 (L): H 7.000 7.000 7.375 -0.375 RESID 92 (D): N 117.000 117.000 115.547 1.453 RESID 92 (D): HA 4.440 4.440 4.514 -0.074 RESID 92 (D): C 175.400 175.400 175.921 -0.521 RESID 92 (D): CA 54.800 54.800 55.201 -0.401 RESID 92 (D): CB 40.700 40.700 40.794 -0.094 RESID 92 (D): H 8.510 8.510 7.904 0.606 RESID 93 (D): N 120.600 120.600 120.018 0.582 RESID 93 (D): HA 4.580 4.580 4.583 -0.003 RESID 93 (D): C 176.000 176.000 176.130 -0.130 RESID 93 (D): CA 52.100 52.100 53.981 -1.881 RESID 93 (D): CB 41.500 41.500 40.897 0.603 RESID 93 (D): H 7.000 7.000 7.574 -0.574 RESID 94 (P): HA 4.300 4.300 4.314 -0.014 RESID 94 (P): C 178.100 178.100 176.475 1.625 RESID 94 (P): CA 63.800 63.800 63.531 0.269 RESID 94 (P): CB 32.200 32.200 32.085 0.115 RESID 95 (A): N 121.900 121.900 121.373 0.527 RESID 95 (A): HA 4.270 4.270 4.408 -0.138 RESID 95 (A): C 178.400 178.400 176.797 1.603 RESID 95 (A): CA 52.500 52.500 51.874 0.626 RESID 95 (A): CB 19.200 19.200 18.448 0.752 RESID 95 (A): H 8.610 8.610 8.046 0.564 RESID 96 (L): N 117.600 117.600 119.074 -1.474 RESID 96 (L): HA 4.170 4.170 4.698 -0.528 RESID 96 (L): C 177.600 177.600 175.867 1.733 RESID 96 (L): CA 55.500 55.500 54.127 1.373 RESID 96 (L): CB 42.400 42.400 44.219 -1.819 RESID 96 (L): H 7.010 7.010 7.479 -0.469 RESID 97 (S): N 119.200 119.200 113.519 5.681 RESID 97 (S): HA 4.360 4.360 4.780 -0.420 RESID 97 (S): C 174.400 174.400 174.246 0.154 RESID 97 (S): CA 57.300 57.300 57.098 0.202 RESID 97 (S): CB 64.900 64.900 65.758 -0.858 RESID 97 (S): H 8.620 8.620 8.042 0.578 RESID 98 (D): N 122.000 122.000 123.327 -1.327 RESID 98 (D): HA 4.270 4.270 4.356 -0.086 RESID 98 (D): C 178.100 178.100 178.359 -0.259 RESID 98 (D): CA 57.800 57.800 57.322 0.478 RESID 98 (D): CB 40.100 40.100 40.843 -0.743 RESID 98 (D): H 9.050 9.050 8.792 0.258 RESID 99 (E): N 116.100 116.100 120.180 -4.080 RESID 99 (E): HA 3.790 3.790 3.996 -0.206 RESID 99 (E): C 176.800 176.800 178.730 -1.930 RESID 99 (E): CA 59.900 59.900 59.681 0.219 RESID 99 (E): CB 29.200 29.200 29.541 -0.341 RESID 99 (E): H 8.250 8.250 8.536 -0.286 RESID 100 (V): N 118.000 118.000 117.644 0.356 RESID 100 (V): HA 3.810 3.810 3.824 -0.014 RESID 100 (V): C 179.200 179.200 178.039 1.161 RESID 100 (V): CA 65.600 65.600 65.725 -0.125 RESID 100 (V): CB 31.400 31.400 31.323 0.077 RESID 100 (V): H 7.290 7.290 7.475 -0.185 RESID 101 (L): N 120.100 120.100 120.528 -0.428 RESID 101 (L): HA 3.950 3.950 4.012 -0.062 RESID 101 (L): CA 58.100 58.100 58.097 0.003 RESID 101 (L): CB 41.500 41.500 40.804 0.696 RESID 101 (L): H 7.610 7.610 7.863 -0.253 RESID 102 (I): N 118.900 118.900 120.092 -1.192 RESID 102 (I): HA 3.420 3.420 3.564 -0.144 RESID 102 (I): C 177.700 177.700 177.733 -0.033 RESID 102 (I): CA 66.400 66.400 66.460 -0.060 RESID 102 (I): CB 38.500 38.500 37.682 0.818 RESID 102 (I): H 8.260 8.260 8.600 -0.340 RESID 103 (D): N 118.000 118.000 119.889 -1.889 RESID 103 (D): HA 4.320 4.320 4.261 0.059 RESID 103 (D): C 179.400 179.400 178.379 1.021 RESID 103 (D): CA 57.800 57.800 57.602 0.198 RESID 103 (D): CB 40.100 40.100 40.683 -0.583 RESID 103 (D): H 8.080 8.080 8.090 -0.010 RESID 104 (A): N 121.500 121.500 121.415 0.085 RESID 104 (A): HA 4.070 4.070 4.167 -0.097 RESID 104 (A): C 179.900 179.900 179.491 0.409 RESID 104 (A): CA 55.400 55.400 54.835 0.565 RESID 104 (A): CB 17.700 17.700 18.533 -0.833 RESID 104 (A): H 8.210 8.210 7.867 0.343 RESID 105 (M): N 115.800 115.800 119.309 -3.509 RESID 105 (M): HA 3.940 3.940 4.104 -0.164 RESID 105 (M): C 176.700 176.700 178.474 -1.774 RESID 105 (M): CA 59.500 59.500 59.077 0.423 RESID 105 (M): CB 35.400 35.400 33.040 2.360 RESID 105 (M): H 7.520 7.520 7.746 -0.226 RESID 106 (I): N 118.100 118.100 115.249 2.851 RESID 106 (I): HA 4.020 4.020 3.885 0.135 RESID 106 (I): C 178.200 178.200 177.426 0.774 RESID 106 (I): CA 62.000 62.000 63.016 -1.016 RESID 106 (I): CB 36.700 36.700 36.573 0.127 RESID 106 (I): H 7.730 7.730 8.563 -0.833 RESID 107 (S): N 112.400 112.400 113.751 -1.351 RESID 107 (S): HA 4.340 4.340 4.413 -0.073 RESID 107 (S): C 174.800 174.800 175.178 -0.378 RESID 107 (S): CA 60.400 60.400 59.402 0.998 RESID 107 (S): CB 64.000 64.000 64.662 -0.662 RESID 107 (S): H 8.160 8.160 7.527 0.633 RESID 108 (N): N 116.400 116.400 120.639 -4.239 RESID 108 (N): HA 5.290 5.290 4.988 0.302 RESID 108 (N): CA 51.100 51.100 52.382 -1.282 RESID 108 (N): CB 40.200 40.200 38.512 1.688 RESID 108 (N): H 7.700 7.700 7.854 -0.154 RESID 109 (P): HA 4.770 4.770 4.392 0.378 RESID 109 (P): CA 65.800 65.800 64.951 0.849 RESID 109 (P): CB 32.200 32.200 31.739 0.461 RESID 110 (V): N 119.100 119.100 113.651 5.449 RESID 110 (V): HA 4.050 4.050 3.865 0.185 RESID 110 (V): C 175.200 175.200 176.543 -1.343 RESID 110 (V): CA 64.600 64.600 64.089 0.511 RESID 110 (V): CB 31.200 31.200 31.019 0.181 RESID 110 (V): H 8.280 8.280 7.759 0.521 RESID 111 (L): N 115.200 115.200 114.256 0.944 RESID 111 (L): CA 55.400 55.400 55.629 -0.229 RESID 111 (L): CB 44.200 44.200 42.058 2.142 RESID 111 (L): H 8.420 8.420 7.283 1.137 RESID 112 (M): N 118.900 118.900 120.412 -1.512 RESID 112 (M): HA 4.060 4.060 4.166 -0.106 RESID 112 (M): CA 56.500 56.500 56.994 -0.494 RESID 112 (M): CB 35.600 35.600 31.579 4.021 RESID 112 (M): H 7.940 7.940 7.766 0.174 RESID 113 (N): N 125.800 125.800 121.057 4.743 RESID 113 (N): HA 4.640 4.640 4.762 -0.122 RESID 113 (N): C 170.700 170.700 175.819 -5.119 RESID 113 (N): CA 52.200 52.200 53.434 -1.234 RESID 113 (N): CB 36.900 36.900 38.735 -1.835 RESID 113 (N): H 9.140 9.140 8.209 0.931 RESID 114 (R): N 113.200 113.200 120.388 -7.188 RESID 114 (R): CA 53.800 53.800 58.088 -4.288 RESID 114 (R): CB 30.800 30.800 28.596 2.204 RESID 114 (R): H 7.970 7.970 8.198 -0.228 RESID 115 (P): HA 4.820 4.820 4.805 0.015 RESID 115 (P): C 175.400 175.400 176.126 -0.726 RESID 115 (P): CA 62.600 62.600 62.772 -0.172 RESID 115 (P): CB 33.400 33.400 31.233 2.167 RESID 116 (V): N 124.500 124.500 126.363 -1.863 RESID 116 (V): HA 5.080 5.080 4.441 0.639 RESID 116 (V): C 174.500 174.500 174.242 0.258 RESID 116 (V): CA 62.500 62.500 61.641 0.859 RESID 116 (V): CB 33.000 33.000 35.554 -2.554 RESID 116 (V): H 7.840 7.840 8.789 -0.949 RESID 117 (V): N 128.000 128.000 127.724 0.276 RESID 117 (V): HA 4.780 4.780 4.518 0.262 RESID 117 (V): CA 61.000 61.000 60.003 0.997 RESID 117 (V): CB 34.800 34.800 34.121 0.679 RESID 117 (V): H 8.670 8.670 9.170 -0.500 RESID 118 (V): N 125.700 125.700 129.353 -3.653 RESID 118 (V): C 175.700 175.700 174.611 1.089 RESID 118 (V): CA 61.200 61.200 61.017 0.182 RESID 118 (V): CB 35.000 35.000 32.282 2.717 RESID 118 (V): H 9.110 9.110 9.183 -0.073 RESID 119 (T): N 118.500 118.500 118.947 -0.447 RESID 119 (T): HA 5.490 5.490 4.971 0.519 RESID 119 (T): CA 58.800 58.800 58.609 0.191 RESID 119 (T): CB 69.800 69.800 70.835 -1.035 RESID 119 (T): H 9.370 9.370 8.742 0.628 RESID 120 (P): HA 4.480 4.480 4.461 0.019 RESID 120 (P): C 177.800 177.800 177.011 0.789 RESID 120 (P): CA 65.100 65.100 64.570 0.530 RESID 120 (P): CB 32.300 32.300 31.744 0.556 RESID 121 (K): N 113.600 113.600 117.020 -3.420 RESID 121 (K): HA 4.260 4.260 4.468 -0.208 RESID 121 (K): C 176.400 176.400 176.122 0.278 RESID 121 (K): CA 57.200 57.200 56.041 1.159 RESID 121 (K): CB 33.800 33.800 33.722 0.078 RESID 121 (K): H 8.360 8.360 8.035 0.325 RESID 122 (G): N 108.400 108.400 107.629 0.771 RESID 122 (G): C 169.500 169.500 171.507 -2.007 RESID 122 (G): CA 45.100 45.100 44.915 0.185 RESID 122 (G): H 7.900 7.900 7.528 0.372 RESID 123 (V): N 117.100 117.100 120.251 -3.151 RESID 123 (V): HA 5.460 5.460 5.083 0.377 RESID 123 (V): C 176.100 176.100 174.485 1.615 RESID 123 (V): CA 60.000 60.000 59.399 0.601 RESID 123 (V): CB 34.800 34.800 34.953 -0.153 RESID 123 (V): H 8.080 8.080 8.403 -0.323 RESID 124 (R): N 122.300 122.300 125.868 -3.568 RESID 124 (R): HA 4.660 4.660 4.575 0.085 RESID 124 (R): C 174.800 174.800 173.765 1.035 RESID 124 (R): CA 54.400 54.400 54.030 0.370 RESID 124 (R): CB 35.900 35.900 34.278 1.623 RESID 124 (R): H 8.510 8.510 8.887 -0.377 RESID 125 (L): N 125.500 125.500 121.752 3.748 RESID 125 (L): HA 4.600 4.600 4.451 0.149 RESID 125 (L): C 176.500 176.500 178.902 -2.402 RESID 125 (L): CA 54.700 54.700 55.410 -0.709 RESID 125 (L): CB 40.900 40.900 40.727 0.173 RESID 125 (L): H 8.860 8.860 8.619 0.241 RESID 126 (C): N 129.700 129.700 123.783 5.917 RESID 126 (C): HA 4.490 4.490 4.154 0.336 RESID 126 (C): C 172.000 172.000 174.493 -2.493 RESID 126 (C): CA 59.900 59.900 59.767 0.134 RESID 126 (C): CB 27.300 27.300 27.698 -0.398 RESID 126 (C): H 8.540 8.540 8.665 -0.125 RESID 127 (R): N 117.500 117.500 118.378 -0.878 RESID 127 (R): HA 4.190 4.190 4.697 -0.507 RESID 127 (R): CA 53.200 53.200 53.024 0.176 RESID 127 (R): CB 33.400 33.400 32.392 1.008 RESID 127 (R): H 6.930 6.930 7.150 -0.220 RESID 128 (P): C 177.100 177.100 176.935 0.165 RESID 128 (P): CA 63.200 63.200 62.483 0.717 RESID 128 (P): CB 35.300 35.300 32.745 2.555 RESID 129 (A): N 124.000 124.000 120.541 3.459 RESID 129 (A): HA 3.850 3.850 4.055 -0.205 RESID 129 (A): C 177.700 177.700 179.892 -2.192 RESID 129 (A): CA 55.200 55.200 54.897 0.303 RESID 129 (A): CB 19.900 19.900 18.423 1.477 RESID 129 (A): H 9.320 9.320 8.560 0.760 RESID 130 (E): N 111.600 111.600 117.304 -5.704 RESID 130 (E): HA 3.840 3.840 4.059 -0.219 RESID 130 (E): C 178.200 178.200 178.760 -0.560 RESID 130 (E): CA 60.500 60.500 59.452 1.048 RESID 130 (E): CB 28.100 28.100 28.996 -0.896 RESID 130 (E): H 9.490 9.490 8.768 0.722 RESID 131 (T): N 116.100 116.100 113.357 2.743 RESID 131 (T): HA 4.040 4.040 4.119 -0.079 RESID 131 (T): C 175.800 175.800 176.473 -0.673 RESID 131 (T): CA 65.600 65.600 65.746 -0.146 RESID 131 (T): CB 69.800 69.800 68.785 1.015 RESID 131 (T): H 7.940 7.940 7.712 0.228 RESID 132 (V): N 119.200 119.200 122.344 -3.144 RESID 132 (V): HA 3.880 3.880 3.685 0.195 RESID 132 (V): C 176.500 176.500 177.179 -0.679 RESID 132 (V): CA 64.100 64.100 66.279 -2.179 RESID 132 (V): CB 32.400 32.400 31.859 0.541 RESID 132 (V): H 8.130 8.130 7.662 0.468 RESID 133 (Q): N 118.500 118.500 118.359 0.141 RESID 133 (Q): HA 3.850 3.850 4.106 -0.256 RESID 133 (Q): C 178.500 178.500 177.556 0.944 RESID 133 (Q): CA 58.800 58.800 58.274 0.526 RESID 133 (Q): CB 28.000 28.000 28.283 -0.283 RESID 133 (Q): H 7.690 7.690 8.181 -0.491 RESID 134 (E): N 115.200 115.200 119.450 -4.250 RESID 134 (E): HA 4.140 4.140 4.127 0.013 RESID 134 (E): C 177.000 177.000 178.122 -1.122 RESID 134 (E): CA 57.800 57.800 57.974 -0.174 RESID 134 (E): CB 29.900 29.900 30.076 -0.176 RESID 134 (E): H 7.620 7.620 7.729 -0.109 RESID 135 (L): N 115.600 115.600 119.664 -4.064 RESID 135 (L): HA 4.220 4.220 4.220 -0.000 RESID 135 (L): C 176.100 176.100 176.757 -0.657 RESID 135 (L): CA 53.800 53.800 56.873 -3.073 RESID 135 (L): CB 43.300 43.300 42.783 0.517 RESID 135 (L): H 7.740 7.740 7.766 -0.026 N HA C CA CB H RESID 10 (G): 1.253 ----- 0.992 0.278 ----- -0.020 RESID 11 (T): -1.705 -0.364 ----- 0.126 0.243 0.105 RESID 12 (L): 1.931 -0.570 2.189 2.059 -0.516 -0.246 RESID 13 (E): 1.693 0.051 0.750 0.432 -0.549 0.016 RESID 14 (A): -1.577 -0.133 1.428 -0.191 -0.298 -0.344 RESID 15 (Q): 1.863 -0.190 1.295 0.401 0.537 0.594 RESID 16 (T): -0.082 0.193 -1.211 0.048 -0.044 -0.068 RESID 17 (Q): 1.073 ----- -0.696 -2.195 0.469 -0.052 RESID 18 (G): 2.171 ----- ----- 0.473 ----- -0.114 RESID 19 (P): ----- 0.005 0.351 0.859 0.240 ----- RESID 20 (G): -1.477 ----- -0.218 0.027 ----- 0.142 RESID 21 (S): 0.099 -0.106 0.459 0.266 0.098 -0.492 RESID 22 (M): 2.169 0.043 -0.293 -0.951 1.168 0.752 RESID 23 (D): -0.639 -0.282 ----- 0.888 -0.717 -0.448 RESID 24 (V): 7.221 0.125 0.686 0.966 0.219 0.485 RESID 25 (T): 2.112 0.429 -1.211 0.829 1.591 0.623 RESID 26 (I): -1.019 0.420 -2.173 -0.421 1.623 -0.060 RESID 27 (Y): 6.649 -0.485 ----- 2.085 -2.739 0.234 RESID 29 (N): ----- ----- ----- ----- 3.204 ----- RESID 30 (P): ----- 0.513 0.853 1.286 0.797 ----- RESID 31 (V): -10.695 -0.140 -0.236 1.653 -3.070 -0.929 RESID 32 (C): 0.459 -0.028 ----- -0.848 3.273 -1.043 RESID 33 (G): ----- ----- 1.754 1.228 ----- ----- RESID 34 (T): 5.658 0.403 -0.702 1.088 -0.061 1.205 RESID 35 (S): 6.015 ----- 1.365 1.824 0.658 1.329 RESID 36 (R): -6.875 -0.080 0.592 2.176 1.090 0.679 RESID 37 (K): 1.113 0.047 0.599 0.194 0.160 0.109 RESID 38 (V): 1.107 -0.007 -0.569 -0.044 0.302 0.646 RESID 39 (L): 1.115 ----- -1.007 0.669 0.401 -0.299 RESID 40 (G): -3.330 ----- 0.459 0.551 ----- 0.218 RESID 41 (M): 0.202 0.030 0.462 0.368 1.155 0.365 RESID 42 (I): 1.694 -0.034 -0.359 1.143 1.822 0.102 RESID 43 (R): -2.362 ----- 3.240 0.039 -0.710 -0.226 RESID 44 (E): 4.591 -0.249 0.009 1.031 -0.023 0.475 RESID 45 (A): 0.117 0.135 -0.823 -0.119 -1.065 -0.346 RESID 46 (G): 0.510 ----- 0.761 0.624 ----- 0.365 RESID 47 (I): 2.487 -0.218 0.241 -0.895 -0.944 -0.328 RESID 48 (E): 1.561 0.594 ----- -0.881 -0.447 -0.174 RESID 49 (P): ----- 0.032 -0.960 -0.731 -0.220 ----- RESID 50 (H): -4.356 0.003 -0.351 -0.153 -2.088 0.551 RESID 51 (V): 1.786 -0.068 0.043 -0.435 0.570 0.051 RESID 52 (I): 0.139 -0.186 1.719 0.182 -3.326 0.205 RESID 53 (E): 2.366 0.538 -1.094 0.504 -2.336 0.452 RESID 54 (Y): -2.546 0.453 -0.158 -3.653 -2.253 -0.139 RESID 55 (M): -6.328 ----- ----- ----- ----- -0.516 RESID 56 (K): ----- ----- 2.007 1.551 -4.324 ----- RESID 57 (T): 0.870 0.571 ----- ----- 2.481 -0.422 RESID 58 (P): ----- 0.266 1.261 -0.471 0.272 ----- RESID 59 (L): 5.051 -0.225 ----- ----- -0.251 0.718 RESID 60 (P): ----- -0.036 0.607 -0.038 -0.265 ----- RESID 61 (R): 6.976 -0.183 0.259 0.819 1.275 0.249 RESID 62 (D): -7.063 -0.180 0.238 0.030 -0.317 0.053 RESID 63 (M): 0.087 0.135 -1.108 -0.064 0.571 0.021 RESID 64 (L): -0.686 -0.053 -0.430 -0.239 -0.626 -0.895 RESID 65 (V): -2.490 -0.236 1.070 1.108 0.019 -0.226 RESID 66 (E): -0.048 0.206 -0.435 -0.330 -0.107 -0.534 RESID 67 (L): 1.132 -0.156 0.438 0.609 -0.020 0.535 RESID 68 (L): 0.215 -0.494 0.759 0.875 -0.128 -0.237 RESID 69 (R): 0.888 -0.235 2.206 1.192 0.097 -0.254 RESID 70 (Q): 1.244 -0.176 1.879 1.211 0.885 0.603 RESID 71 (M): -1.608 0.003 -1.860 0.173 3.084 0.551 RESID 72 (A): 2.873 -0.434 -0.238 0.561 -4.829 0.485 RESID 73 (I): -6.110 ----- -0.077 0.081 2.390 -0.609 RESID 74 (S): -1.463 0.194 ----- -2.771 0.932 -0.318 RESID 75 (P): ----- 0.385 0.170 1.279 0.194 ----- RESID 76 (R): -3.826 ----- 2.315 1.227 -0.033 -0.165 RESID 77 (A): -0.271 -0.282 1.415 2.684 -0.478 0.207 RESID 78 (L): -0.788 -0.043 -1.821 -1.935 0.404 0.264 RESID 79 (L): -2.652 0.688 2.350 0.330 5.067 -0.400 RESID 80 (R): -0.291 0.155 -0.979 -0.150 0.067 0.841 RESID 81 (A): 1.931 -1.787 -1.171 -1.861 -0.361 -0.999 RESID 82 (K): -2.864 0.255 -0.538 -2.485 -0.655 -0.108 RESID 83 (E): -0.810 -0.166 ----- 1.636 1.534 -0.650 RESID 84 (A): ----- 0.311 1.692 -0.054 -1.019 ----- RESID 85 (R): -3.188 0.100 0.270 -2.099 0.126 1.182 RESID 86 (Y): -1.596 -0.219 -0.300 -0.247 0.366 -1.399 RESID 87 (A): 1.191 0.934 1.860 0.206 0.485 -0.698 RESID 88 (E): -0.600 -0.041 0.356 0.527 0.951 0.201 RESID 89 (L): -2.158 0.060 -0.476 -0.990 0.475 -0.505 RESID 90 (G): 2.138 ----- 1.058 1.425 ----- 0.091 RESID 91 (L): -6.863 -0.292 ----- -1.551 -1.726 -0.375 RESID 92 (D): 1.453 -0.074 -0.521 -0.401 -0.094 0.606 RESID 93 (D): 0.582 -0.003 -0.130 -1.881 0.603 -0.574 RESID 94 (P): ----- -0.014 1.625 0.269 0.115 ----- RESID 95 (A): 0.527 -0.138 1.603 0.626 0.752 0.564 RESID 96 (L): -1.474 -0.528 1.733 1.373 -1.819 -0.469 RESID 97 (S): 5.681 -0.420 0.154 0.202 -0.858 0.578 RESID 98 (D): -1.327 -0.086 -0.259 0.478 -0.743 0.258 RESID 99 (E): -4.080 -0.206 -1.930 0.219 -0.341 -0.286 RESID 100 (V): 0.356 -0.014 1.161 -0.125 0.077 -0.185 RESID 101 (L): -0.428 -0.062 ----- 0.003 0.696 -0.253 RESID 102 (I): -1.192 -0.144 -0.033 -0.060 0.818 -0.340 RESID 103 (D): -1.889 0.059 1.021 0.198 -0.583 -0.010 RESID 104 (A): 0.085 -0.097 0.409 0.565 -0.833 0.343 RESID 105 (M): -3.509 -0.164 -1.774 0.423 2.360 -0.226 RESID 106 (I): 2.851 0.135 0.774 -1.016 0.127 -0.833 RESID 107 (S): -1.351 -0.073 -0.378 0.998 -0.662 0.633 RESID 108 (N): -4.239 0.302 ----- -1.282 1.688 -0.154 RESID 109 (P): ----- 0.378 ----- 0.849 0.461 ----- RESID 110 (V): 5.449 0.185 -1.343 0.511 0.181 0.521 RESID 111 (L): 0.944 ----- ----- -0.229 2.142 1.137 RESID 112 (M): -1.512 -0.106 ----- -0.494 4.021 0.174 RESID 113 (N): 4.743 -0.122 -5.119 -1.234 -1.835 0.931 RESID 114 (R): -7.188 ----- ----- -4.288 2.204 -0.228 RESID 115 (P): ----- 0.015 -0.726 -0.172 2.167 ----- RESID 116 (V): -1.863 0.639 0.258 0.859 -2.554 -0.949 RESID 117 (V): 0.276 0.262 ----- 0.997 0.679 -0.500 RESID 118 (V): -3.653 ----- 1.089 0.182 2.717 -0.073 RESID 119 (T): -0.447 0.519 ----- 0.191 -1.035 0.628 RESID 120 (P): ----- 0.019 0.789 0.530 0.556 ----- RESID 121 (K): -3.420 -0.208 0.278 1.159 0.078 0.325 RESID 122 (G): 0.771 ----- -2.007 0.185 ----- 0.372 RESID 123 (V): -3.151 0.377 1.615 0.601 -0.153 -0.323 RESID 124 (R): -3.568 0.085 1.035 0.370 1.623 -0.377 RESID 125 (L): 3.748 0.149 -2.402 -0.709 0.173 0.241 RESID 126 (C): 5.917 0.336 -2.493 0.134 -0.398 -0.125 RESID 127 (R): -0.878 -0.507 ----- 0.176 1.008 -0.220 RESID 128 (P): ----- ----- 0.165 0.717 2.555 ----- RESID 129 (A): 3.459 -0.205 -2.192 0.303 1.477 0.760 RESID 130 (E): -5.704 -0.219 -0.560 1.048 -0.896 0.722 RESID 131 (T): 2.743 -0.079 -0.673 -0.146 1.015 0.228 RESID 132 (V): -3.144 0.195 -0.679 -2.179 0.541 0.468 RESID 133 (Q): 0.141 -0.256 0.944 0.526 -0.283 -0.491 RESID 134 (E): -4.250 0.013 -1.122 -0.174 -0.176 -0.109 RESID 135 (L): -4.064 -0.000 -0.657 -3.073 0.517 -0.026 DATA CS_STAT_INFO N RMS: 3.286 ppm Count: 110 Average Difference: 0.247 +/- 3.291 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 118 Average Difference: -0.034 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 1.297 ppm Count: 104 Average Difference: -0.121 +/- 1.297 ppm DATA CS_STAT_INFO CA RMS: 1.149 ppm Count: 122 Average Difference: -0.109 +/- 1.149 ppm DATA CS_STAT_INFO CB RMS: 1.539 ppm Count: 117 Average Difference: -0.167 +/- 1.536 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 110 Average Difference: -0.035 +/- 0.524 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 9 (M): C 176.700 176.700 174.155 2.545 RESID 9 (M): CA 55.600 55.600 55.269 0.331 RESID 9 (M): CB 32.700 32.700 35.230 -2.530 RESID 10 (G): N 109.800 109.800 108.961 0.839 RESID 10 (G): C 174.400 174.400 172.728 1.672 RESID 10 (G): CA 45.300 45.300 44.446 0.854 RESID 10 (G): H 8.480 8.480 8.768 -0.288 RESID 11 (T): N 113.500 113.500 113.152 0.348 RESID 11 (T): HA 4.330 4.330 4.971 -0.641 RESID 11 (T): CA 62.100 62.100 61.715 0.385 RESID 11 (T): CB 69.900 69.900 71.422 -1.522 RESID 11 (T): H 8.080 8.080 8.582 -0.502 RESID 12 (L): N 123.900 123.900 121.228 2.672 RESID 12 (L): HA 4.310 4.310 4.943 -0.633 RESID 12 (L): C 177.700 177.700 174.933 2.767 RESID 12 (L): CA 55.800 55.800 54.599 1.200 RESID 12 (L): CB 42.200 42.200 44.109 -1.909 RESID 12 (L): H 8.390 8.390 8.571 -0.181 RESID 13 (E): N 121.300 121.300 120.423 0.877 RESID 13 (E): HA 4.200 4.200 5.245 -1.045 RESID 13 (E): C 176.500 176.500 174.668 1.832 RESID 13 (E): CA 57.100 57.100 55.859 1.241 RESID 13 (E): CB 29.900 29.900 32.148 -2.248 RESID 13 (E): H 8.430 8.430 8.895 -0.465 RESID 14 (A): N 124.100 124.100 122.560 1.540 RESID 14 (A): HA 4.270 4.270 4.660 -0.390 RESID 14 (A): C 177.900 177.900 176.241 1.659 RESID 14 (A): CA 52.800 52.800 51.738 1.062 RESID 14 (A): CB 19.200 19.200 20.282 -1.082 RESID 14 (A): H 8.270 8.270 8.153 0.117 RESID 15 (Q): N 118.900 118.900 118.437 0.463 RESID 15 (Q): HA 4.240 4.240 4.700 -0.460 RESID 15 (Q): C 176.500 176.500 175.086 1.414 RESID 15 (Q): CA 55.800 55.800 55.150 0.650 RESID 15 (Q): CB 29.400 29.400 30.700 -1.300 RESID 15 (Q): H 8.360 8.360 8.491 -0.131 RESID 16 (T): N 114.900 114.900 112.629 2.271 RESID 16 (T): HA 4.360 4.360 4.511 -0.151 RESID 16 (T): C 174.600 174.600 173.631 0.969 RESID 16 (T): CA 61.900 61.900 61.207 0.693 RESID 16 (T): CB 69.800 69.800 69.366 0.434 RESID 16 (T): H 8.190 8.190 8.076 0.114 RESID 17 (Q): N 122.100 122.100 119.259 2.841 RESID 17 (Q): C 176.100 176.100 175.831 0.269 RESID 17 (Q): CA 55.700 55.700 55.390 0.310 RESID 17 (Q): CB 29.700 29.700 29.100 0.600 RESID 17 (Q): H 8.440 8.440 8.364 0.076 RESID 18 (G): N 110.100 110.100 107.567 2.533 RESID 18 (G): CA 44.700 44.700 44.116 0.584 RESID 18 (G): H 8.370 8.370 8.346 0.024 RESID 19 (P): HA 4.440 4.440 4.444 -0.004 RESID 19 (P): C 177.700 177.700 177.435 0.265 RESID 19 (P): CA 63.700 63.700 62.426 1.274 RESID 19 (P): CB 32.400 32.400 32.754 -0.354 RESID 20 (G): N 109.200 109.200 107.311 1.889 RESID 20 (G): C 174.400 174.400 174.424 -0.024 RESID 20 (G): CA 45.400 45.400 45.386 0.014 RESID 20 (G): H 8.620 8.620 8.461 0.159 RESID 21 (S): N 115.000 115.000 118.160 -3.160 RESID 21 (S): HA 4.420 4.420 4.515 -0.095 RESID 21 (S): C 174.600 174.600 174.515 0.085 RESID 21 (S): CA 58.600 58.600 57.310 1.290 RESID 21 (S): CB 64.100 64.100 64.458 -0.358 RESID 21 (S): H 8.180 8.180 8.000 0.180 RESID 22 (M): N 121.500 121.500 118.875 2.625 RESID 22 (M): HA 4.440 4.440 4.363 0.077 RESID 22 (M): C 175.100 175.100 174.980 0.120 RESID 22 (M): CA 55.600 55.600 56.908 -1.308 RESID 22 (M): CB 33.600 33.600 32.228 1.372 RESID 22 (M): H 8.340 8.340 7.747 0.593 RESID 23 (D): N 123.000 123.000 124.036 -1.036 RESID 23 (D): HA 4.610 4.610 4.796 -0.186 RESID 23 (D): CA 54.800 54.800 53.708 1.092 RESID 23 (D): CB 41.700 41.700 42.585 -0.885 RESID 23 (D): H 8.170 8.170 8.573 -0.403 RESID 24 (V): N 123.200 123.200 120.892 2.308 RESID 24 (V): HA 5.040 5.040 4.987 0.053 RESID 24 (V): C 174.900 174.900 175.113 -0.213 RESID 24 (V): CA 60.900 60.900 60.380 0.520 RESID 24 (V): CB 35.100 35.100 34.892 0.208 RESID 24 (V): H 8.210 8.210 7.808 0.402 RESID 25 (T): N 124.200 124.200 123.069 1.131 RESID 25 (T): HA 5.310 5.310 4.690 0.620 RESID 25 (T): C 172.300 172.300 173.251 -0.951 RESID 25 (T): CA 61.800 61.800 60.709 1.091 RESID 25 (T): CB 71.600 71.600 70.186 1.413 RESID 25 (T): H 9.170 9.170 8.681 0.489 RESID 26 (I): N 122.500 122.500 123.068 -0.568 RESID 26 (I): HA 5.270 5.270 4.886 0.384 RESID 26 (I): C 172.200 172.200 174.617 -2.417 RESID 26 (I): CA 57.700 57.700 57.989 -0.289 RESID 26 (I): CB 42.300 42.300 40.092 2.208 RESID 26 (I): H 8.910 8.910 8.779 0.131 RESID 27 (Y): N 129.400 129.400 121.561 7.839 RESID 27 (Y): HA 5.180 5.180 4.703 0.477 RESID 27 (Y): CA 58.500 58.500 56.137 2.363 RESID 27 (Y): CB 37.100 37.100 40.283 -3.183 RESID 27 (Y): H 9.090 9.090 8.890 0.200 RESID 29 (N): CB 42.700 42.700 38.221 4.479 RESID 30 (P): HA 4.850 4.850 4.371 0.479 RESID 30 (P): C 177.000 177.000 176.538 0.462 RESID 30 (P): CA 64.200 64.200 62.649 1.551 RESID 30 (P): CB 32.700 32.700 32.727 -0.027 RESID 31 (V): N 112.100 112.100 118.425 -6.325 RESID 31 (V): HA 4.160 4.160 4.250 -0.090 RESID 31 (V): C 175.000 175.000 175.745 -0.745 RESID 31 (V): CA 62.000 62.000 59.766 2.235 RESID 31 (V): CB 31.500 31.500 33.616 -2.116 RESID 31 (V): H 7.290 7.290 8.138 -0.848 RESID 32 (C): N 126.100 126.100 119.702 6.398 RESID 32 (C): HA 4.360 4.360 4.044 0.316 RESID 32 (C): CA 59.300 59.300 61.658 -2.358 RESID 32 (C): CB 31.200 31.200 27.977 3.223 RESID 32 (C): H 7.780 7.780 8.449 -0.669 RESID 33 (G): C 177.400 177.400 175.492 1.908 RESID 33 (G): CA 47.700 47.700 46.962 0.738 RESID 34 (T): N 123.700 123.700 116.815 6.885 RESID 34 (T): HA 4.250 4.250 3.923 0.327 RESID 34 (T): C 175.600 175.600 176.380 -0.780 RESID 34 (T): CA 67.600 67.600 66.277 1.323 RESID 34 (T): CB 68.700 68.700 68.539 0.161 RESID 34 (T): H 9.110 9.110 8.027 1.083 RESID 35 (S): N 123.600 123.600 116.755 6.845 RESID 35 (S): C 177.900 177.900 176.409 1.491 RESID 35 (S): CA 63.800 63.800 61.998 1.802 RESID 35 (S): CB 63.800 63.800 62.963 0.837 RESID 35 (S): H 9.530 9.530 8.110 1.420 RESID 36 (R): N 113.400 113.400 119.902 -6.502 RESID 36 (R): HA 4.000 4.000 4.061 -0.061 RESID 36 (R): C 179.200 179.200 178.544 0.656 RESID 36 (R): CA 61.300 61.300 59.196 2.104 RESID 36 (R): CB 31.300 31.300 30.071 1.229 RESID 36 (R): H 8.740 8.740 7.573 1.167 RESID 37 (K): N 121.900 121.900 120.927 0.973 RESID 37 (K): HA 4.140 4.140 3.927 0.213 RESID 37 (K): C 179.400 179.400 178.686 0.714 RESID 37 (K): CA 59.700 59.700 59.996 -0.296 RESID 37 (K): CB 32.600 32.600 32.262 0.338 RESID 37 (K): H 7.980 7.980 7.815 0.165 RESID 38 (V): N 120.900 120.900 119.420 1.480 RESID 38 (V): HA 3.620 3.620 3.696 -0.076 RESID 38 (V): C 177.300 177.300 178.022 -0.722 RESID 38 (V): CA 67.300 67.300 66.973 0.327 RESID 38 (V): CB 31.900 31.900 31.421 0.479 RESID 38 (V): H 8.670 8.670 8.055 0.615 RESID 39 (L): N 120.200 120.200 119.465 0.735 RESID 39 (L): C 178.300 178.300 179.321 -1.021 RESID 39 (L): CA 58.600 58.600 57.819 0.781 RESID 39 (L): CB 41.600 41.600 41.244 0.356 RESID 39 (L): H 8.300 8.300 8.365 -0.065 RESID 40 (G): N 103.600 103.600 107.407 -3.807 RESID 40 (G): C 176.600 176.600 176.300 0.300 RESID 40 (G): CA 47.400 47.400 46.983 0.417 RESID 40 (G): H 8.050 8.050 8.236 -0.186 RESID 41 (M): N 122.300 122.300 121.431 0.869 RESID 41 (M): HA 4.030 4.030 4.298 -0.268 RESID 41 (M): C 179.200 179.200 178.634 0.566 RESID 41 (M): CA 59.900 59.900 57.920 1.980 RESID 41 (M): CB 33.600 33.600 31.935 1.665 RESID 41 (M): H 8.310 8.310 7.887 0.423 RESID 42 (I): N 120.600 120.600 119.234 1.366 RESID 42 (I): HA 3.540 3.540 3.587 -0.047 RESID 42 (I): C 177.600 177.600 178.099 -0.499 RESID 42 (I): CA 66.200 66.200 65.116 1.084 RESID 42 (I): CB 39.100 39.100 37.271 1.829 RESID 42 (I): H 8.260 8.260 8.213 0.047 RESID 43 (R): N 117.200 117.200 119.037 -1.837 RESID 43 (R): C 182.100 182.100 178.518 3.582 RESID 43 (R): CA 59.100 59.100 59.087 0.013 RESID 43 (R): CB 29.400 29.400 30.242 -0.842 RESID 43 (R): H 7.810 7.810 8.101 -0.291 RESID 44 (E): N 122.200 122.200 117.200 5.000 RESID 44 (E): HA 4.050 4.050 4.225 -0.175 RESID 44 (E): C 177.600 177.600 177.214 0.386 RESID 44 (E): CA 59.100 59.100 57.865 1.235 RESID 44 (E): CB 29.500 29.500 29.610 -0.111 RESID 44 (E): H 8.670 8.670 8.048 0.622 RESID 45 (A): N 120.400 120.400 121.762 -1.362 RESID 45 (A): HA 4.420 4.420 4.147 0.273 RESID 45 (A): C 177.300 177.300 177.736 -0.436 RESID 45 (A): CA 52.500 52.500 52.886 -0.386 RESID 45 (A): CB 18.400 18.400 19.608 -1.208 RESID 45 (A): H 7.430 7.430 7.692 -0.262 RESID 46 (G): N 106.000 106.000 104.944 1.056 RESID 46 (G): C 173.800 173.800 173.225 0.575 RESID 46 (G): CA 45.300 45.300 44.540 0.760 RESID 46 (G): H 8.080 8.080 7.669 0.411 RESID 47 (I): N 121.500 121.500 118.841 2.659 RESID 47 (I): HA 4.100 4.100 4.338 -0.238 RESID 47 (I): C 174.100 174.100 173.949 0.151 RESID 47 (I): CA 59.700 59.700 60.679 -0.979 RESID 47 (I): CB 41.100 41.100 42.191 -1.091 RESID 47 (I): H 7.180 7.180 7.634 -0.454 RESID 48 (E): N 127.000 127.000 126.073 0.927 RESID 48 (E): HA 5.200 5.200 4.635 0.565 RESID 48 (E): CA 51.300 51.300 52.042 -0.742 RESID 48 (E): CB 29.400 29.400 31.072 -1.672 RESID 48 (E): H 8.440 8.440 8.717 -0.277 RESID 49 (P): HA 4.640 4.640 4.713 -0.073 RESID 49 (P): C 175.200 175.200 176.047 -0.847 RESID 49 (P): CA 61.900 61.900 62.580 -0.680 RESID 49 (P): CB 32.700 32.700 32.562 0.138 RESID 50 (H): N 119.000 119.000 119.805 -0.805 RESID 50 (H): HA 4.700 4.700 4.696 0.004 RESID 50 (H): C 174.200 174.200 174.473 -0.273 RESID 50 (H): CA 55.400 55.400 55.421 -0.021 RESID 50 (H): CB 29.100 29.100 32.219 -3.119 RESID 50 (H): H 9.160 9.160 8.534 0.626 RESID 51 (V): N 128.400 128.400 123.425 4.975 RESID 51 (V): HA 4.240 4.240 4.097 0.143 RESID 51 (V): C 175.600 175.600 175.061 0.539 RESID 51 (V): CA 62.200 62.200 61.722 0.478 RESID 51 (V): CB 32.200 32.200 32.151 0.049 RESID 51 (V): H 8.760 8.760 8.533 0.227 RESID 52 (I): N 129.400 129.400 128.587 0.813 RESID 52 (I): HA 4.220 4.220 4.313 -0.093 RESID 52 (I): C 176.500 176.500 175.302 1.198 RESID 52 (I): CA 60.300 60.300 59.442 0.858 RESID 52 (I): CB 38.200 38.200 38.803 -0.603 RESID 52 (I): H 9.000 9.000 8.546 0.454 RESID 53 (E): N 129.900 129.900 126.887 3.013 RESID 53 (E): HA 5.130 5.130 4.513 0.617 RESID 53 (E): C 174.200 174.200 175.141 -0.941 RESID 53 (E): CA 55.900 55.900 55.108 0.792 RESID 53 (E): CB 28.300 28.300 29.566 -1.266 RESID 53 (E): H 9.180 9.180 8.620 0.560 RESID 54 (Y): N 124.200 124.200 127.015 -2.815 RESID 54 (Y): HA 5.200 5.200 4.791 0.409 RESID 54 (Y): C 174.200 174.200 173.518 0.682 RESID 54 (Y): CA 54.100 54.100 57.831 -3.731 RESID 54 (Y): CB 38.000 38.000 40.491 -2.491 RESID 54 (Y): H 8.460 8.460 8.323 0.137 RESID 55 (M): N 121.900 121.900 123.390 -1.490 RESID 55 (M): H 7.660 7.660 8.371 -0.711 RESID 56 (K): C 176.700 176.700 174.479 2.221 RESID 56 (K): CA 56.900 56.900 57.024 -0.124 RESID 56 (K): CB 29.200 29.200 30.866 -1.666 RESID 57 (T): N 114.700 114.700 113.584 1.116 RESID 57 (T): HA 4.720 4.720 4.541 0.179 RESID 57 (T): CB 70.500 70.500 69.803 0.697 RESID 57 (T): H 7.940 7.940 7.924 0.016 RESID 58 (P): HA 4.700 4.700 4.520 0.180 RESID 58 (P): C 177.400 177.400 175.841 1.559 RESID 58 (P): CA 62.800 62.800 63.032 -0.232 RESID 58 (P): CB 32.600 32.600 32.434 0.166 RESID 59 (L): N 125.300 125.300 122.205 3.095 RESID 59 (L): HA 4.580 4.580 4.754 -0.174 RESID 59 (L): CB 42.300 42.300 41.689 0.611 RESID 59 (L): H 8.760 8.760 8.090 0.670 RESID 60 (P): HA 4.510 4.510 4.686 -0.176 RESID 60 (P): C 178.400 178.400 177.811 0.589 RESID 60 (P): CA 62.100 62.100 62.160 -0.060 RESID 60 (P): CB 32.300 32.300 32.639 -0.339 RESID 61 (R): N 125.800 125.800 121.414 4.386 RESID 61 (R): HA 3.700 3.700 3.882 -0.182 RESID 61 (R): C 177.800 177.800 177.655 0.145 RESID 61 (R): CA 60.800 60.800 59.835 0.965 RESID 61 (R): CB 30.400 30.400 29.403 0.997 RESID 61 (R): H 8.980 8.980 8.792 0.188 RESID 62 (D): N 113.300 113.300 118.703 -5.403 RESID 62 (D): HA 4.240 4.240 4.359 -0.119 RESID 62 (D): C 179.100 179.100 178.352 0.748 RESID 62 (D): CA 57.000 57.000 57.931 -0.931 RESID 62 (D): CB 39.700 39.700 40.192 -0.492 RESID 62 (D): H 8.820 8.820 8.659 0.161 RESID 63 (M): N 118.800 118.800 119.129 -0.329 RESID 63 (M): HA 4.460 4.460 4.290 0.170 RESID 63 (M): C 177.700 177.700 178.660 -0.960 RESID 63 (M): CA 57.200 57.200 57.194 0.006 RESID 63 (M): CB 32.500 32.500 32.352 0.148 RESID 63 (M): H 7.340 7.340 7.331 0.009 RESID 64 (L): N 121.000 121.000 121.184 -0.184 RESID 64 (L): HA 3.960 3.960 4.040 -0.080 RESID 64 (L): C 178.000 178.000 178.824 -0.824 RESID 64 (L): CA 58.300 58.300 58.282 0.018 RESID 64 (L): CB 41.400 41.400 41.934 -0.534 RESID 64 (L): H 7.570 7.570 8.038 -0.468 RESID 65 (V): N 117.200 117.200 119.546 -2.346 RESID 65 (V): HA 3.430 3.430 3.641 -0.211 RESID 65 (V): C 178.500 178.500 177.135 1.365 RESID 65 (V): CA 67.600 67.600 66.300 1.300 RESID 65 (V): CB 32.000 32.000 32.052 -0.052 RESID 65 (V): H 8.250 8.250 8.283 -0.033 RESID 66 (E): N 120.200 120.200 120.308 -0.108 RESID 66 (E): HA 4.340 4.340 4.024 0.316 RESID 66 (E): C 178.500 178.500 179.000 -0.500 RESID 66 (E): CA 58.700 58.700 59.634 -0.934 RESID 66 (E): CB 29.200 29.200 29.626 -0.426 RESID 66 (E): H 7.510 7.510 7.898 -0.388 RESID 67 (L): N 121.100 121.100 120.315 0.785 RESID 67 (L): HA 3.990 3.990 4.111 -0.121 RESID 67 (L): C 179.400 179.400 178.514 0.886 RESID 67 (L): CA 58.400 58.400 58.101 0.299 RESID 67 (L): CB 41.800 41.800 42.169 -0.369 RESID 67 (L): H 8.480 8.480 7.914 0.566 RESID 68 (L): N 118.500 118.500 117.860 0.640 RESID 68 (L): HA 3.780 3.780 4.145 -0.365 RESID 68 (L): C 179.100 179.100 178.297 0.803 RESID 68 (L): CA 58.700 58.700 58.032 0.668 RESID 68 (L): CB 41.400 41.400 41.362 0.038 RESID 68 (L): H 8.250 8.250 8.102 0.148 RESID 69 (R): N 119.200 119.200 117.902 1.298 RESID 69 (R): HA 4.050 4.050 4.354 -0.304 RESID 69 (R): C 180.400 180.400 178.305 2.095 RESID 69 (R): CA 59.500 59.500 58.264 1.236 RESID 69 (R): CB 30.100 30.100 29.832 0.268 RESID 69 (R): H 7.950 7.950 8.386 -0.436 RESID 70 (Q): N 118.500 118.500 117.726 0.774 RESID 70 (Q): HA 4.030 4.030 4.117 -0.087 RESID 70 (Q): C 179.900 179.900 177.982 1.918 RESID 70 (Q): CA 58.900 58.900 57.773 1.127 RESID 70 (Q): CB 29.400 29.400 28.659 0.741 RESID 70 (Q): H 8.450 8.450 7.718 0.732 RESID 71 (M): N 117.500 117.500 118.318 -0.818 RESID 71 (M): HA 4.140 4.140 4.133 0.007 RESID 71 (M): C 175.200 175.200 176.547 -1.347 RESID 71 (M): CA 58.200 58.200 58.214 -0.014 RESID 71 (M): CB 36.200 36.200 32.928 3.272 RESID 71 (M): H 8.380 8.380 7.962 0.418 RESID 72 (A): N 120.400 120.400 118.242 2.158 RESID 72 (A): HA 4.030 4.030 4.532 -0.502 RESID 72 (A): C 176.600 176.600 176.971 -0.371 RESID 72 (A): CA 52.800 52.800 51.999 0.801 RESID 72 (A): CB 16.500 16.500 21.622 -5.122 RESID 72 (A): H 8.100 8.100 7.506 0.594 RESID 73 (I): N 108.600 108.600 115.423 -6.823 RESID 73 (I): C 174.700 174.700 174.541 0.159 RESID 73 (I): CA 58.900 58.900 58.791 0.109 RESID 73 (I): CB 41.600 41.600 39.148 2.452 RESID 73 (I): H 7.240 7.240 8.045 -0.805 RESID 74 (S): N 116.500 116.500 117.614 -1.114 RESID 74 (S): HA 4.780 4.780 4.510 0.270 RESID 74 (S): CA 55.900 55.900 59.075 -3.175 RESID 74 (S): CB 63.500 63.500 63.322 0.178 RESID 74 (S): H 8.290 8.290 8.578 -0.288 RESID 75 (P): HA 4.760 4.760 4.355 0.405 RESID 75 (P): C 178.200 178.200 177.659 0.541 RESID 75 (P): CA 65.600 65.600 64.735 0.865 RESID 75 (P): CB 32.100 32.100 32.024 0.076 RESID 76 (R): N 114.400 114.400 119.084 -4.684 RESID 76 (R): C 178.100 178.100 176.202 1.898 RESID 76 (R): CA 60.000 60.000 58.953 1.047 RESID 76 (R): CB 29.400 29.400 30.419 -1.019 RESID 76 (R): H 8.340 8.340 8.179 0.161 RESID 77 (A): N 119.400 119.400 118.370 1.030 RESID 77 (A): HA 4.230 4.230 4.479 -0.249 RESID 77 (A): C 178.100 178.100 176.600 1.500 RESID 77 (A): CA 53.800 53.800 51.275 2.525 RESID 77 (A): CB 18.600 18.600 19.021 -0.421 RESID 77 (A): H 7.720 7.720 7.589 0.131 RESID 78 (L): N 119.400 119.400 119.424 -0.024 RESID 78 (L): HA 4.380 4.380 4.561 -0.181 RESID 78 (L): C 174.800 174.800 176.249 -1.449 RESID 78 (L): CA 52.900 52.900 55.101 -2.201 RESID 78 (L): CB 44.100 44.100 43.931 0.169 RESID 78 (L): H 7.610 7.610 7.266 0.344 RESID 79 (L): N 118.700 118.700 121.506 -2.806 RESID 79 (L): HA 4.650 4.650 3.935 0.715 RESID 79 (L): C 178.900 178.900 176.801 2.099 RESID 79 (L): CA 55.100 55.100 55.017 0.083 RESID 79 (L): CB 44.600 44.600 39.399 5.201 RESID 79 (L): H 7.220 7.220 7.434 -0.214 RESID 80 (R): N 124.000 124.000 124.032 -0.032 RESID 80 (R): HA 4.220 4.220 4.066 0.154 RESID 80 (R): C 174.800 174.800 176.853 -2.053 RESID 80 (R): CA 56.200 56.200 56.570 -0.370 RESID 80 (R): CB 30.700 30.700 30.792 -0.092 RESID 80 (R): H 8.780 8.780 8.014 0.766 RESID 81 (A): N 124.400 124.400 124.010 0.390 RESID 81 (A): HA 2.490 2.490 4.207 -1.717 RESID 81 (A): C 177.600 177.600 178.309 -0.709 RESID 81 (A): CA 52.700 52.700 54.882 -2.182 RESID 81 (A): CB 18.600 18.600 18.995 -0.396 RESID 81 (A): H 7.420 7.420 8.565 -1.145 RESID 82 (K): N 114.500 114.500 116.566 -2.066 RESID 82 (K): HA 4.250 4.250 4.096 0.154 RESID 82 (K): C 177.700 177.700 178.470 -0.770 RESID 82 (K): CA 55.800 55.800 58.060 -2.260 RESID 82 (K): CB 31.400 31.400 31.597 -0.197 RESID 82 (K): H 8.190 8.190 8.280 -0.090 RESID 83 (E): N 118.700 118.700 119.375 -0.675 RESID 83 (E): HA 4.200 4.200 4.418 -0.218 RESID 83 (E): CA 55.800 55.800 54.790 1.010 RESID 83 (E): CB 29.300 29.300 27.112 2.188 RESID 83 (E): H 7.120 7.120 7.758 -0.638 RESID 84 (A): HA 4.210 4.210 3.902 0.308 RESID 84 (A): C 180.900 180.900 179.023 1.877 RESID 84 (A): CA 55.700 55.700 55.777 -0.077 RESID 84 (A): CB 17.800 17.800 18.721 -0.921 RESID 85 (R): N 115.800 115.800 118.072 -2.272 RESID 85 (R): HA 4.060 4.060 3.956 0.104 RESID 85 (R): C 178.200 178.200 178.483 -0.283 RESID 85 (R): CA 56.900 56.900 58.395 -1.494 RESID 85 (R): CB 29.900 29.900 29.148 0.752 RESID 85 (R): H 9.280 9.280 8.337 0.943 RESID 86 (Y): N 118.300 118.300 120.925 -2.625 RESID 86 (Y): HA 3.840 3.840 4.070 -0.230 RESID 86 (Y): C 176.500 176.500 176.695 -0.195 RESID 86 (Y): CA 61.200 61.200 61.659 -0.459 RESID 86 (Y): CB 38.200 38.200 37.602 0.598 RESID 86 (Y): H 7.270 7.270 8.689 -1.419 RESID 87 (A): N 120.500 120.500 120.048 0.452 RESID 87 (A): HA 4.340 4.340 3.659 0.681 RESID 87 (A): C 181.900 181.900 180.370 1.530 RESID 87 (A): CA 54.400 54.400 53.858 0.542 RESID 87 (A): CB 18.400 18.400 18.074 0.326 RESID 87 (A): H 7.110 7.110 7.746 -0.636 RESID 88 (E): N 119.500 119.500 120.297 -0.797 RESID 88 (E): HA 3.980 3.980 3.967 0.013 RESID 88 (E): C 178.800 178.800 178.507 0.293 RESID 88 (E): CA 59.300 59.300 58.913 0.387 RESID 88 (E): CB 30.500 30.500 29.668 0.832 RESID 88 (E): H 8.240 8.240 8.105 0.135 RESID 89 (L): N 115.100 115.100 117.239 -2.139 RESID 89 (L): HA 4.280 4.280 4.197 0.083 RESID 89 (L): C 176.900 176.900 177.439 -0.539 RESID 89 (L): CA 54.500 54.500 55.611 -1.111 RESID 89 (L): CB 42.800 42.800 42.304 0.496 RESID 89 (L): H 7.430 7.430 7.889 -0.459 RESID 90 (G): N 108.200 108.200 105.955 2.245 RESID 90 (G): C 176.900 176.900 175.813 1.087 RESID 90 (G): CA 47.000 47.000 45.568 1.432 RESID 90 (G): H 7.690 7.690 7.740 -0.050 RESID 91 (L): N 113.000 113.000 120.061 -7.061 RESID 91 (L): HA 3.770 3.770 4.014 -0.244 RESID 91 (L): CA 55.700 55.700 57.352 -1.652 RESID 91 (L): CB 39.300 39.300 41.161 -1.861 RESID 91 (L): H 7.000 7.000 7.359 -0.359 RESID 92 (D): N 117.000 117.000 113.672 3.328 RESID 92 (D): HA 4.440 4.440 4.449 -0.009 RESID 92 (D): C 175.400 175.400 176.391 -0.991 RESID 92 (D): CA 54.800 54.800 54.937 -0.137 RESID 92 (D): CB 40.700 40.700 40.251 0.450 RESID 92 (D): H 8.510 8.510 7.769 0.741 RESID 93 (D): N 120.600 120.600 121.457 -0.857 RESID 93 (D): HA 4.580 4.580 4.615 -0.035 RESID 93 (D): C 176.000 176.000 176.868 -0.868 RESID 93 (D): CA 52.100 52.100 53.377 -1.276 RESID 93 (D): CB 41.500 41.500 40.954 0.546 RESID 93 (D): H 7.000 7.000 7.738 -0.738 RESID 94 (P): HA 4.300 4.300 4.316 -0.016 RESID 94 (P): C 178.100 178.100 176.716 1.384 RESID 94 (P): CA 63.800 63.800 63.741 0.059 RESID 94 (P): CB 32.200 32.200 31.963 0.237 RESID 95 (A): N 121.900 121.900 120.531 1.369 RESID 95 (A): HA 4.270 4.270 4.314 -0.044 RESID 95 (A): C 178.400 178.400 177.265 1.135 RESID 95 (A): CA 52.500 52.500 52.074 0.426 RESID 95 (A): CB 19.200 19.200 18.701 0.499 RESID 95 (A): H 8.610 8.610 8.104 0.506 RESID 96 (L): N 117.600 117.600 118.742 -1.142 RESID 96 (L): HA 4.170 4.170 4.490 -0.320 RESID 96 (L): C 177.600 177.600 176.364 1.236 RESID 96 (L): CA 55.500 55.500 54.498 1.002 RESID 96 (L): CB 42.400 42.400 43.042 -0.642 RESID 96 (L): H 7.010 7.010 7.456 -0.446 RESID 97 (S): N 119.200 119.200 112.698 6.502 RESID 97 (S): HA 4.360 4.360 4.795 -0.435 RESID 97 (S): C 174.400 174.400 174.171 0.229 RESID 97 (S): CA 57.300 57.300 57.239 0.062 RESID 97 (S): CB 64.900 64.900 65.776 -0.876 RESID 97 (S): H 8.620 8.620 8.047 0.573 RESID 98 (D): N 122.000 122.000 122.785 -0.785 RESID 98 (D): HA 4.270 4.270 4.367 -0.097 RESID 98 (D): C 178.100 178.100 177.981 0.119 RESID 98 (D): CA 57.800 57.800 57.332 0.468 RESID 98 (D): CB 40.100 40.100 40.550 -0.450 RESID 98 (D): H 9.050 9.050 8.815 0.235 RESID 99 (E): N 116.100 116.100 119.359 -3.259 RESID 99 (E): HA 3.790 3.790 4.015 -0.225 RESID 99 (E): C 176.800 176.800 178.696 -1.896 RESID 99 (E): CA 59.900 59.900 59.446 0.454 RESID 99 (E): CB 29.200 29.200 29.321 -0.121 RESID 99 (E): H 8.250 8.250 8.808 -0.558 RESID 100 (V): N 118.000 118.000 117.124 0.876 RESID 100 (V): HA 3.810 3.810 3.837 -0.027 RESID 100 (V): C 179.200 179.200 177.571 1.629 RESID 100 (V): CA 65.600 65.600 65.350 0.250 RESID 100 (V): CB 31.400 31.400 30.935 0.465 RESID 100 (V): H 7.290 7.290 7.796 -0.506 RESID 101 (L): N 120.100 120.100 120.944 -0.844 RESID 101 (L): HA 3.950 3.950 4.013 -0.063 RESID 101 (L): CA 58.100 58.100 58.123 -0.023 RESID 101 (L): CB 41.500 41.500 40.593 0.907 RESID 101 (L): H 7.610 7.610 7.885 -0.275 RESID 102 (I): N 118.900 118.900 120.146 -1.246 RESID 102 (I): HA 3.420 3.420 3.542 -0.122 RESID 102 (I): C 177.700 177.700 177.667 0.033 RESID 102 (I): CA 66.400 66.400 66.475 -0.076 RESID 102 (I): CB 38.500 38.500 37.610 0.890 RESID 102 (I): H 8.260 8.260 8.597 -0.337 RESID 103 (D): N 118.000 118.000 119.789 -1.789 RESID 103 (D): HA 4.320 4.320 4.239 0.081 RESID 103 (D): C 179.400 179.400 178.142 1.258 RESID 103 (D): CA 57.800 57.800 57.224 0.576 RESID 103 (D): CB 40.100 40.100 40.604 -0.504 RESID 103 (D): H 8.080 8.080 8.010 0.070 RESID 104 (A): N 121.500 121.500 121.744 -0.244 RESID 104 (A): HA 4.070 4.070 4.128 -0.058 RESID 104 (A): C 179.900 179.900 179.569 0.331 RESID 104 (A): CA 55.400 55.400 54.880 0.520 RESID 104 (A): CB 17.700 17.700 18.424 -0.724 RESID 104 (A): H 8.210 8.210 7.862 0.348 RESID 105 (M): N 115.800 115.800 119.299 -3.499 RESID 105 (M): HA 3.940 3.940 4.109 -0.169 RESID 105 (M): C 176.700 176.700 178.539 -1.839 RESID 105 (M): CA 59.500 59.500 59.041 0.459 RESID 105 (M): CB 35.400 35.400 33.030 2.370 RESID 105 (M): H 7.520 7.520 7.790 -0.270 RESID 106 (I): N 118.100 118.100 116.950 1.150 RESID 106 (I): HA 4.020 4.020 3.832 0.188 RESID 106 (I): C 178.200 178.200 177.513 0.687 RESID 106 (I): CA 62.000 62.000 63.442 -1.442 RESID 106 (I): CB 36.700 36.700 36.920 -0.220 RESID 106 (I): H 7.730 7.730 8.475 -0.745 RESID 107 (S): N 112.400 112.400 113.249 -0.849 RESID 107 (S): HA 4.340 4.340 4.418 -0.078 RESID 107 (S): C 174.800 174.800 174.746 0.054 RESID 107 (S): CA 60.400 60.400 59.450 0.950 RESID 107 (S): CB 64.000 64.000 63.961 0.039 RESID 107 (S): H 8.160 8.160 7.415 0.745 RESID 108 (N): N 116.400 116.400 119.615 -3.215 RESID 108 (N): HA 5.290 5.290 4.959 0.331 RESID 108 (N): CA 51.100 51.100 52.557 -1.457 RESID 108 (N): CB 40.200 40.200 39.100 1.100 RESID 108 (N): H 7.700 7.700 7.666 0.034 RESID 109 (P): HA 4.770 4.770 4.315 0.455 RESID 109 (P): CA 65.800 65.800 65.101 0.699 RESID 109 (P): CB 32.200 32.200 31.606 0.594 RESID 110 (V): N 119.100 119.100 114.199 4.901 RESID 110 (V): HA 4.050 4.050 3.875 0.175 RESID 110 (V): C 175.200 175.200 176.347 -1.147 RESID 110 (V): CA 64.600 64.600 63.935 0.665 RESID 110 (V): CB 31.200 31.200 30.072 1.129 RESID 110 (V): H 8.280 8.280 7.874 0.406 RESID 111 (L): N 115.200 115.200 113.535 1.665 RESID 111 (L): CA 55.400 55.400 55.464 -0.064 RESID 111 (L): CB 44.200 44.200 42.000 2.200 RESID 111 (L): H 8.420 8.420 7.258 1.162 RESID 112 (M): N 118.900 118.900 117.085 1.815 RESID 112 (M): HA 4.060 4.060 4.236 -0.176 RESID 112 (M): CA 56.500 56.500 56.521 -0.021 RESID 112 (M): CB 35.600 35.600 31.217 4.383 RESID 112 (M): H 7.940 7.940 7.658 0.282 RESID 113 (N): N 125.800 125.800 122.190 3.610 RESID 113 (N): HA 4.640 4.640 4.810 -0.170 RESID 113 (N): C 170.700 170.700 176.077 -5.377 RESID 113 (N): CA 52.200 52.200 52.366 -0.166 RESID 113 (N): CB 36.900 36.900 38.802 -1.902 RESID 113 (N): H 9.140 9.140 8.394 0.746 RESID 114 (R): N 113.200 113.200 119.737 -6.537 RESID 114 (R): CA 53.800 53.800 58.427 -4.627 RESID 114 (R): CB 30.800 30.800 28.355 2.445 RESID 114 (R): H 7.970 7.970 8.086 -0.116 RESID 115 (P): HA 4.820 4.820 4.951 -0.131 RESID 115 (P): C 175.400 175.400 175.943 -0.543 RESID 115 (P): CA 62.600 62.600 62.618 -0.018 RESID 115 (P): CB 33.400 33.400 31.212 2.188 RESID 116 (V): N 124.500 124.500 127.334 -2.834 RESID 116 (V): HA 5.080 5.080 4.453 0.627 RESID 116 (V): C 174.500 174.500 174.339 0.161 RESID 116 (V): CA 62.500 62.500 60.916 1.584 RESID 116 (V): CB 33.000 33.000 35.036 -2.036 RESID 116 (V): H 7.840 7.840 8.911 -1.071 RESID 117 (V): N 128.000 128.000 127.049 0.951 RESID 117 (V): HA 4.780 4.780 4.678 0.102 RESID 117 (V): CA 61.000 61.000 59.704 1.296 RESID 117 (V): CB 34.800 34.800 34.736 0.064 RESID 117 (V): H 8.670 8.670 9.175 -0.505 RESID 118 (V): N 125.700 125.700 129.093 -3.393 RESID 118 (V): C 175.700 175.700 174.658 1.042 RESID 118 (V): CA 61.200 61.200 61.244 -0.044 RESID 118 (V): CB 35.000 35.000 32.340 2.660 RESID 118 (V): H 9.110 9.110 9.140 -0.030 RESID 119 (T): N 118.500 118.500 120.099 -1.599 RESID 119 (T): HA 5.490 5.490 4.924 0.566 RESID 119 (T): CA 58.800 58.800 58.793 0.007 RESID 119 (T): CB 69.800 69.800 70.568 -0.768 RESID 119 (T): H 9.370 9.370 8.687 0.683 RESID 120 (P): HA 4.480 4.480 4.443 0.037 RESID 120 (P): C 177.800 177.800 176.899 0.901 RESID 120 (P): CA 65.100 65.100 64.576 0.523 RESID 120 (P): CB 32.300 32.300 31.727 0.573 RESID 121 (K): N 113.600 113.600 116.736 -3.136 RESID 121 (K): HA 4.260 4.260 4.472 -0.212 RESID 121 (K): C 176.400 176.400 176.325 0.075 RESID 121 (K): CA 57.200 57.200 56.162 1.038 RESID 121 (K): CB 33.800 33.800 33.701 0.099 RESID 121 (K): H 8.360 8.360 8.128 0.232 RESID 122 (G): N 108.400 108.400 107.377 1.023 RESID 122 (G): C 169.500 169.500 172.234 -2.734 RESID 122 (G): CA 45.100 45.100 45.159 -0.059 RESID 122 (G): H 7.900 7.900 7.586 0.314 RESID 123 (V): N 117.100 117.100 119.643 -2.543 RESID 123 (V): HA 5.460 5.460 4.975 0.485 RESID 123 (V): C 176.100 176.100 175.646 0.454 RESID 123 (V): CA 60.000 60.000 61.055 -1.055 RESID 123 (V): CB 34.800 34.800 34.629 0.171 RESID 123 (V): H 8.080 8.080 8.235 -0.155 RESID 124 (R): N 122.300 122.300 123.473 -1.173 RESID 124 (R): HA 4.660 4.660 4.573 0.087 RESID 124 (R): C 174.800 174.800 173.800 1.000 RESID 124 (R): CA 54.400 54.400 54.576 -0.176 RESID 124 (R): CB 35.900 35.900 34.075 1.825 RESID 124 (R): H 8.510 8.510 9.011 -0.501 RESID 125 (L): N 125.500 125.500 121.725 3.775 RESID 125 (L): HA 4.600 4.600 4.260 0.340 RESID 125 (L): C 176.500 176.500 176.987 -0.487 RESID 125 (L): CA 54.700 54.700 56.002 -1.302 RESID 125 (L): CB 40.900 40.900 42.610 -1.710 RESID 125 (L): H 8.860 8.860 8.698 0.162 RESID 126 (C): N 129.700 129.700 123.651 6.049 RESID 126 (C): HA 4.490 4.490 4.227 0.263 RESID 126 (C): C 172.000 172.000 174.492 -2.492 RESID 126 (C): CA 59.900 59.900 59.829 0.071 RESID 126 (C): CB 27.300 27.300 28.230 -0.930 RESID 126 (C): H 8.540 8.540 8.451 0.089 RESID 127 (R): N 117.500 117.500 118.434 -0.934 RESID 127 (R): HA 4.190 4.190 4.747 -0.557 RESID 127 (R): CA 53.200 53.200 52.948 0.252 RESID 127 (R): CB 33.400 33.400 31.719 1.681 RESID 127 (R): H 6.930 6.930 7.227 -0.297 RESID 128 (P): C 177.100 177.100 177.111 -0.011 RESID 128 (P): CA 63.200 63.200 62.533 0.667 RESID 128 (P): CB 35.300 35.300 32.603 2.697 RESID 129 (A): N 124.000 124.000 120.577 3.423 RESID 129 (A): HA 3.850 3.850 4.042 -0.192 RESID 129 (A): C 177.700 177.700 179.985 -2.285 RESID 129 (A): CA 55.200 55.200 55.118 0.082 RESID 129 (A): CB 19.900 19.900 18.393 1.507 RESID 129 (A): H 9.320 9.320 8.588 0.732 RESID 130 (E): N 111.600 111.600 117.485 -5.885 RESID 130 (E): HA 3.840 3.840 4.110 -0.270 RESID 130 (E): C 178.200 178.200 179.099 -0.899 RESID 130 (E): CA 60.500 60.500 59.594 0.906 RESID 130 (E): CB 28.100 28.100 28.668 -0.568 RESID 130 (E): H 9.490 9.490 8.854 0.636 RESID 131 (T): N 116.100 116.100 114.422 1.678 RESID 131 (T): HA 4.040 4.040 4.026 0.014 RESID 131 (T): C 175.800 175.800 176.576 -0.776 RESID 131 (T): CA 65.600 65.600 65.608 -0.008 RESID 131 (T): CB 69.800 69.800 68.154 1.646 RESID 131 (T): H 7.940 7.940 7.671 0.269 RESID 132 (V): N 119.200 119.200 121.947 -2.747 RESID 132 (V): HA 3.880 3.880 3.625 0.255 RESID 132 (V): C 176.500 176.500 177.555 -1.055 RESID 132 (V): CA 64.100 64.100 65.703 -1.603 RESID 132 (V): CB 32.400 32.400 31.443 0.957 RESID 132 (V): H 8.130 8.130 7.666 0.464 RESID 133 (Q): N 118.500 118.500 118.836 -0.336 RESID 133 (Q): HA 3.850 3.850 4.037 -0.187 RESID 133 (Q): C 178.500 178.500 178.029 0.471 RESID 133 (Q): CA 58.800 58.800 58.767 0.033 RESID 133 (Q): CB 28.000 28.000 28.756 -0.756 RESID 133 (Q): H 7.690 7.690 7.909 -0.219 RESID 134 (E): N 115.200 115.200 118.894 -3.694 RESID 134 (E): HA 4.140 4.140 4.202 -0.062 RESID 134 (E): C 177.000 177.000 178.288 -1.288 RESID 134 (E): CA 57.800 57.800 57.942 -0.142 RESID 134 (E): CB 29.900 29.900 29.985 -0.085 RESID 134 (E): H 7.620 7.620 7.708 -0.088 RESID 135 (L): N 115.600 115.600 119.946 -4.346 RESID 135 (L): HA 4.220 4.220 4.173 0.047 RESID 135 (L): C 176.100 176.100 176.446 -0.346 RESID 135 (L): CA 53.800 53.800 56.449 -2.649 RESID 135 (L): CB 43.300 43.300 42.745 0.555 RESID 135 (L): H 7.740 7.740 7.856 -0.116 N HA C CA CB H RESID 10 (G): 0.839 ----- 1.672 0.854 ----- -0.288 RESID 11 (T): 0.348 -0.641 ----- 0.385 -1.522 -0.502 RESID 12 (L): 2.672 -0.633 2.767 1.200 -1.909 -0.181 RESID 13 (E): 0.877 -1.045 1.832 1.241 -2.248 -0.465 RESID 14 (A): 1.540 -0.390 1.659 1.062 -1.082 0.117 RESID 15 (Q): 0.463 -0.460 1.414 0.650 -1.300 -0.131 RESID 16 (T): 2.271 -0.151 0.969 0.693 0.434 0.114 RESID 17 (Q): 2.841 ----- 0.269 0.310 0.600 0.076 RESID 18 (G): 2.533 ----- ----- 0.584 ----- 0.024 RESID 19 (P): ----- -0.004 0.265 1.274 -0.354 ----- RESID 20 (G): 1.889 ----- -0.024 0.014 ----- 0.159 RESID 21 (S): -3.160 -0.095 0.085 1.290 -0.358 0.180 RESID 22 (M): 2.625 0.077 0.120 -1.308 1.372 0.593 RESID 23 (D): -1.036 -0.186 ----- 1.092 -0.885 -0.403 RESID 24 (V): 2.308 0.053 -0.213 0.520 0.208 0.402 RESID 25 (T): 1.131 0.620 -0.951 1.091 1.413 0.489 RESID 26 (I): -0.568 0.384 -2.417 -0.289 2.208 0.131 RESID 27 (Y): 7.839 0.477 ----- 2.363 -3.183 0.200 RESID 29 (N): ----- ----- ----- ----- 4.479 ----- RESID 30 (P): ----- 0.479 0.462 1.551 -0.027 ----- RESID 31 (V): -6.325 -0.090 -0.745 2.235 -2.116 -0.848 RESID 32 (C): 6.398 0.316 ----- -2.358 3.223 -0.669 RESID 33 (G): ----- ----- 1.908 0.738 ----- ----- RESID 34 (T): 6.885 0.327 -0.780 1.323 0.161 1.083 RESID 35 (S): 6.845 ----- 1.491 1.802 0.837 1.420 RESID 36 (R): -6.502 -0.061 0.656 2.104 1.229 1.167 RESID 37 (K): 0.973 0.213 0.714 -0.296 0.338 0.165 RESID 38 (V): 1.480 -0.076 -0.722 0.327 0.479 0.615 RESID 39 (L): 0.735 ----- -1.021 0.781 0.356 -0.065 RESID 40 (G): -3.807 ----- 0.300 0.417 ----- -0.186 RESID 41 (M): 0.869 -0.268 0.566 1.980 1.665 0.423 RESID 42 (I): 1.366 -0.047 -0.499 1.084 1.829 0.047 RESID 43 (R): -1.837 ----- 3.582 0.013 -0.842 -0.291 RESID 44 (E): 5.000 -0.175 0.386 1.235 -0.111 0.622 RESID 45 (A): -1.362 0.273 -0.436 -0.386 -1.208 -0.262 RESID 46 (G): 1.056 ----- 0.575 0.760 ----- 0.411 RESID 47 (I): 2.659 -0.238 0.151 -0.979 -1.091 -0.454 RESID 48 (E): 0.927 0.565 ----- -0.742 -1.672 -0.277 RESID 49 (P): ----- -0.073 -0.847 -0.680 0.138 ----- RESID 50 (H): -0.805 0.004 -0.273 -0.021 -3.119 0.626 RESID 51 (V): 4.975 0.143 0.539 0.478 0.049 0.227 RESID 52 (I): 0.813 -0.093 1.198 0.858 -0.603 0.454 RESID 53 (E): 3.013 0.617 -0.941 0.792 -1.266 0.560 RESID 54 (Y): -2.815 0.409 0.682 -3.731 -2.491 0.137 RESID 55 (M): -1.490 ----- ----- ----- ----- -0.711 RESID 56 (K): ----- ----- 2.221 -0.124 -1.666 ----- RESID 57 (T): 1.116 0.179 ----- ----- 0.697 0.016 RESID 58 (P): ----- 0.180 1.559 -0.232 0.166 ----- RESID 59 (L): 3.095 -0.174 ----- ----- 0.611 0.670 RESID 60 (P): ----- -0.176 0.589 -0.060 -0.339 ----- RESID 61 (R): 4.386 -0.182 0.145 0.965 0.997 0.188 RESID 62 (D): -5.403 -0.119 0.748 -0.931 -0.492 0.161 RESID 63 (M): -0.329 0.170 -0.960 0.006 0.148 0.009 RESID 64 (L): -0.184 -0.080 -0.824 0.018 -0.534 -0.468 RESID 65 (V): -2.346 -0.211 1.365 1.300 -0.052 -0.033 RESID 66 (E): -0.108 0.316 -0.500 -0.934 -0.426 -0.388 RESID 67 (L): 0.785 -0.121 0.886 0.299 -0.369 0.566 RESID 68 (L): 0.640 -0.365 0.803 0.668 0.038 0.148 RESID 69 (R): 1.298 -0.304 2.095 1.236 0.268 -0.436 RESID 70 (Q): 0.774 -0.087 1.918 1.127 0.741 0.732 RESID 71 (M): -0.818 0.007 -1.347 -0.014 3.272 0.418 RESID 72 (A): 2.158 -0.502 -0.371 0.801 -5.122 0.594 RESID 73 (I): -6.823 ----- 0.159 0.109 2.452 -0.805 RESID 74 (S): -1.114 0.270 ----- -3.175 0.178 -0.288 RESID 75 (P): ----- 0.405 0.541 0.865 0.076 ----- RESID 76 (R): -4.684 ----- 1.898 1.047 -1.019 0.161 RESID 77 (A): 1.030 -0.249 1.500 2.525 -0.421 0.131 RESID 78 (L): -0.024 -0.181 -1.449 -2.201 0.169 0.344 RESID 79 (L): -2.806 0.715 2.099 0.083 5.201 -0.214 RESID 80 (R): -0.032 0.154 -2.053 -0.370 -0.092 0.766 RESID 81 (A): 0.390 -1.717 -0.709 -2.182 -0.396 -1.145 RESID 82 (K): -2.066 0.154 -0.770 -2.260 -0.197 -0.090 RESID 83 (E): -0.675 -0.218 ----- 1.010 2.188 -0.638 RESID 84 (A): ----- 0.308 1.877 -0.077 -0.921 ----- RESID 85 (R): -2.272 0.104 -0.283 -1.494 0.752 0.943 RESID 86 (Y): -2.625 -0.230 -0.195 -0.459 0.598 -1.419 RESID 87 (A): 0.452 0.681 1.530 0.542 0.326 -0.636 RESID 88 (E): -0.797 0.013 0.293 0.387 0.832 0.135 RESID 89 (L): -2.139 0.083 -0.539 -1.111 0.496 -0.459 RESID 90 (G): 2.245 ----- 1.087 1.432 ----- -0.050 RESID 91 (L): -7.061 -0.244 ----- -1.652 -1.861 -0.359 RESID 92 (D): 3.328 -0.009 -0.991 -0.137 0.450 0.741 RESID 93 (D): -0.857 -0.035 -0.868 -1.276 0.546 -0.738 RESID 94 (P): ----- -0.016 1.384 0.059 0.237 ----- RESID 95 (A): 1.369 -0.044 1.135 0.426 0.499 0.506 RESID 96 (L): -1.142 -0.320 1.236 1.002 -0.642 -0.446 RESID 97 (S): 6.502 -0.435 0.229 0.062 -0.876 0.573 RESID 98 (D): -0.785 -0.097 0.119 0.468 -0.450 0.235 RESID 99 (E): -3.259 -0.225 -1.896 0.454 -0.121 -0.558 RESID 100 (V): 0.876 -0.027 1.629 0.250 0.465 -0.506 RESID 101 (L): -0.844 -0.063 ----- -0.023 0.907 -0.275 RESID 102 (I): -1.246 -0.122 0.033 -0.076 0.890 -0.337 RESID 103 (D): -1.789 0.081 1.258 0.576 -0.504 0.070 RESID 104 (A): -0.244 -0.058 0.331 0.520 -0.724 0.348 RESID 105 (M): -3.499 -0.169 -1.839 0.459 2.370 -0.270 RESID 106 (I): 1.150 0.188 0.687 -1.442 -0.220 -0.745 RESID 107 (S): -0.849 -0.078 0.054 0.950 0.039 0.745 RESID 108 (N): -3.215 0.331 ----- -1.457 1.100 0.034 RESID 109 (P): ----- 0.455 ----- 0.699 0.594 ----- RESID 110 (V): 4.901 0.175 -1.147 0.665 1.129 0.406 RESID 111 (L): 1.665 ----- ----- -0.064 2.200 1.162 RESID 112 (M): 1.815 -0.176 ----- -0.021 4.383 0.282 RESID 113 (N): 3.610 -0.170 -5.377 -0.166 -1.902 0.746 RESID 114 (R): -6.537 ----- ----- -4.627 2.445 -0.116 RESID 115 (P): ----- -0.131 -0.543 -0.018 2.188 ----- RESID 116 (V): -2.834 0.627 0.161 1.584 -2.036 -1.071 RESID 117 (V): 0.951 0.102 ----- 1.296 0.064 -0.505 RESID 118 (V): -3.393 ----- 1.042 -0.044 2.660 -0.030 RESID 119 (T): -1.599 0.566 ----- 0.007 -0.768 0.683 RESID 120 (P): ----- 0.037 0.901 0.523 0.573 ----- RESID 121 (K): -3.136 -0.212 0.075 1.038 0.099 0.232 RESID 122 (G): 1.023 ----- -2.734 -0.059 ----- 0.314 RESID 123 (V): -2.543 0.485 0.454 -1.055 0.171 -0.155 RESID 124 (R): -1.173 0.087 1.000 -0.176 1.825 -0.501 RESID 125 (L): 3.775 0.340 -0.487 -1.302 -1.710 0.162 RESID 126 (C): 6.049 0.263 -2.492 0.071 -0.930 0.089 RESID 127 (R): -0.934 -0.557 ----- 0.252 1.681 -0.297 RESID 128 (P): ----- ----- -0.011 0.667 2.697 ----- RESID 129 (A): 3.423 -0.192 -2.285 0.082 1.507 0.732 RESID 130 (E): -5.885 -0.270 -0.899 0.906 -0.568 0.636 RESID 131 (T): 1.678 0.014 -0.776 -0.008 1.646 0.269 RESID 132 (V): -2.747 0.255 -1.055 -1.603 0.957 0.464 RESID 133 (Q): -0.336 -0.187 0.471 0.033 -0.756 -0.219 RESID 134 (E): -3.694 -0.062 -1.288 -0.142 -0.085 -0.088 RESID 135 (L): -4.346 0.047 -0.346 -2.649 0.555 -0.116 DATA CS_STAT_INFO N RMS: 3.077 ppm Count: 110 Average Difference: -0.052 +/- 3.090 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 118 Average Difference: -0.013 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 1.335 ppm Count: 104 Average Difference: -0.167 +/- 1.331 ppm DATA CS_STAT_INFO CA RMS: 1.184 ppm Count: 122 Average Difference: -0.135 +/- 1.181 ppm DATA CS_STAT_INFO CB RMS: 1.563 ppm Count: 117 Average Difference: -0.171 +/- 1.560 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 110 Average Difference: -0.052 +/- 0.520 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 9 (M): C 176.700 176.700 174.204 2.496 RESID 9 (M): CA 55.600 55.600 54.341 1.259 RESID 9 (M): CB 32.700 32.700 36.683 -3.983 RESID 10 (G): N 109.800 109.800 108.146 1.654 RESID 10 (G): C 174.400 174.400 172.741 1.659 RESID 10 (G): CA 45.300 45.300 44.558 0.742 RESID 10 (G): H 8.480 8.480 8.955 -0.475 RESID 11 (T): N 113.500 113.500 113.659 -0.159 RESID 11 (T): HA 4.330 4.330 4.650 -0.320 RESID 11 (T): CA 62.100 62.100 61.542 0.558 RESID 11 (T): CB 69.900 69.900 69.967 -0.067 RESID 11 (T): H 8.080 8.080 8.055 0.025 RESID 12 (L): N 123.900 123.900 124.587 -0.687 RESID 12 (L): HA 4.310 4.310 4.779 -0.469 RESID 12 (L): C 177.700 177.700 175.092 2.608 RESID 12 (L): CA 55.800 55.800 55.406 0.394 RESID 12 (L): CB 42.200 42.200 42.882 -0.682 RESID 12 (L): H 8.390 8.390 8.382 0.008 RESID 13 (E): N 121.300 121.300 125.054 -3.754 RESID 13 (E): HA 4.200 4.200 4.724 -0.524 RESID 13 (E): C 176.500 176.500 174.569 1.931 RESID 13 (E): CA 57.100 57.100 55.786 1.314 RESID 13 (E): CB 29.900 29.900 31.728 -1.828 RESID 13 (E): H 8.430 8.430 8.461 -0.031 RESID 14 (A): N 124.100 124.100 123.215 0.885 RESID 14 (A): HA 4.270 4.270 4.898 -0.628 RESID 14 (A): C 177.900 177.900 175.625 2.275 RESID 14 (A): CA 52.800 52.800 51.668 1.132 RESID 14 (A): CB 19.200 19.200 21.333 -2.133 RESID 14 (A): H 8.270 8.270 8.641 -0.371 RESID 15 (Q): N 118.900 118.900 118.774 0.126 RESID 15 (Q): HA 4.240 4.240 4.569 -0.329 RESID 15 (Q): C 176.500 176.500 173.993 2.507 RESID 15 (Q): CA 55.800 55.800 55.424 0.376 RESID 15 (Q): CB 29.400 29.400 30.960 -1.560 RESID 15 (Q): H 8.360 8.360 8.741 -0.381 RESID 16 (T): N 114.900 114.900 113.039 1.861 RESID 16 (T): HA 4.360 4.360 4.748 -0.388 RESID 16 (T): C 174.600 174.600 173.539 1.061 RESID 16 (T): CA 61.900 61.900 61.959 -0.059 RESID 16 (T): CB 69.800 69.800 70.173 -0.373 RESID 16 (T): H 8.190 8.190 8.321 -0.131 RESID 17 (Q): N 122.100 122.100 121.267 0.833 RESID 17 (Q): C 176.100 176.100 175.079 1.021 RESID 17 (Q): CA 55.700 55.700 55.102 0.598 RESID 17 (Q): CB 29.700 29.700 30.481 -0.781 RESID 17 (Q): H 8.440 8.440 8.498 -0.058 RESID 18 (G): N 110.100 110.100 108.539 1.561 RESID 18 (G): CA 44.700 44.700 44.685 0.015 RESID 18 (G): H 8.370 8.370 8.370 0.000 RESID 19 (P): HA 4.440 4.440 4.501 -0.061 RESID 19 (P): C 177.700 177.700 177.048 0.652 RESID 19 (P): CA 63.700 63.700 62.475 1.225 RESID 19 (P): CB 32.400 32.400 32.471 -0.071 RESID 20 (G): N 109.200 109.200 107.971 1.229 RESID 20 (G): C 174.400 174.400 174.259 0.141 RESID 20 (G): CA 45.400 45.400 44.898 0.502 RESID 20 (G): H 8.620 8.620 8.612 0.008 RESID 21 (S): N 115.000 115.000 117.496 -2.496 RESID 21 (S): HA 4.420 4.420 4.426 -0.006 RESID 21 (S): C 174.600 174.600 175.004 -0.404 RESID 21 (S): CA 58.600 58.600 57.803 0.797 RESID 21 (S): CB 64.100 64.100 64.313 -0.213 RESID 21 (S): H 8.180 8.180 8.355 -0.175 RESID 22 (M): N 121.500 121.500 123.478 -1.978 RESID 22 (M): HA 4.440 4.440 4.453 -0.013 RESID 22 (M): C 175.100 175.100 175.437 -0.337 RESID 22 (M): CA 55.600 55.600 55.704 -0.104 RESID 22 (M): CB 33.600 33.600 31.771 1.829 RESID 22 (M): H 8.340 8.340 7.873 0.467 RESID 23 (D): N 123.000 123.000 125.987 -2.987 RESID 23 (D): HA 4.610 4.610 4.770 -0.160 RESID 23 (D): CA 54.800 54.800 54.205 0.595 RESID 23 (D): CB 41.700 41.700 39.531 2.170 RESID 23 (D): H 8.170 8.170 8.391 -0.221 RESID 24 (V): N 123.200 123.200 121.420 1.780 RESID 24 (V): HA 5.040 5.040 4.503 0.537 RESID 24 (V): C 174.900 174.900 175.437 -0.537 RESID 24 (V): CA 60.900 60.900 60.467 0.433 RESID 24 (V): CB 35.100 35.100 33.684 1.416 RESID 24 (V): H 8.210 8.210 8.069 0.141 RESID 25 (T): N 124.200 124.200 122.867 1.333 RESID 25 (T): HA 5.310 5.310 4.941 0.369 RESID 25 (T): C 172.300 172.300 172.765 -0.465 RESID 25 (T): CA 61.800 61.800 61.056 0.744 RESID 25 (T): CB 71.600 71.600 71.392 0.208 RESID 25 (T): H 9.170 9.170 8.811 0.359 RESID 26 (I): N 122.500 122.500 122.910 -0.410 RESID 26 (I): HA 5.270 5.270 4.469 0.801 RESID 26 (I): C 172.200 172.200 174.251 -2.051 RESID 26 (I): CA 57.700 57.700 58.251 -0.551 RESID 26 (I): CB 42.300 42.300 40.127 2.173 RESID 26 (I): H 8.910 8.910 8.865 0.045 RESID 27 (Y): N 129.400 129.400 123.553 5.847 RESID 27 (Y): HA 5.180 5.180 5.490 -0.310 RESID 27 (Y): CA 58.500 58.500 55.526 2.974 RESID 27 (Y): CB 37.100 37.100 39.040 -1.940 RESID 27 (Y): H 9.090 9.090 8.983 0.107 RESID 29 (N): CB 42.700 42.700 39.023 3.677 RESID 30 (P): HA 4.850 4.850 4.276 0.574 RESID 30 (P): C 177.000 177.000 175.726 1.274 RESID 30 (P): CA 64.200 64.200 62.970 1.230 RESID 30 (P): CB 32.700 32.700 30.259 2.441 RESID 31 (V): N 112.100 112.100 124.620 -12.520 RESID 31 (V): HA 4.160 4.160 4.221 -0.061 RESID 31 (V): C 175.000 175.000 175.648 -0.648 RESID 31 (V): CA 62.000 62.000 60.795 1.205 RESID 31 (V): CB 31.500 31.500 32.410 -0.910 RESID 31 (V): H 7.290 7.290 8.345 -1.055 RESID 32 (C): N 126.100 126.100 124.389 1.711 RESID 32 (C): HA 4.360 4.360 4.178 0.182 RESID 32 (C): CA 59.300 59.300 59.813 -0.513 RESID 32 (C): CB 31.200 31.200 28.607 2.593 RESID 32 (C): H 7.780 7.780 8.939 -1.159 RESID 33 (G): C 177.400 177.400 175.588 1.812 RESID 33 (G): CA 47.700 47.700 46.873 0.827 RESID 34 (T): N 123.700 123.700 117.296 6.404 RESID 34 (T): HA 4.250 4.250 3.831 0.419 RESID 34 (T): C 175.600 175.600 176.357 -0.757 RESID 34 (T): CA 67.600 67.600 66.757 0.843 RESID 34 (T): CB 68.700 68.700 68.659 0.041 RESID 34 (T): H 9.110 9.110 7.992 1.118 RESID 35 (S): N 123.600 123.600 117.969 5.631 RESID 35 (S): C 177.900 177.900 176.329 1.571 RESID 35 (S): CA 63.800 63.800 62.117 1.683 RESID 35 (S): CB 63.800 63.800 63.034 0.766 RESID 35 (S): H 9.530 9.530 8.418 1.112 RESID 36 (R): N 113.400 113.400 120.979 -7.579 RESID 36 (R): HA 4.000 4.000 4.062 -0.062 RESID 36 (R): C 179.200 179.200 178.663 0.537 RESID 36 (R): CA 61.300 61.300 59.230 2.071 RESID 36 (R): CB 31.300 31.300 29.989 1.311 RESID 36 (R): H 8.740 8.740 8.533 0.207 RESID 37 (K): N 121.900 121.900 120.272 1.628 RESID 37 (K): HA 4.140 4.140 4.115 0.025 RESID 37 (K): C 179.400 179.400 178.418 0.982 RESID 37 (K): CA 59.700 59.700 59.414 0.286 RESID 37 (K): CB 32.600 32.600 32.308 0.292 RESID 37 (K): H 7.980 7.980 7.859 0.121 RESID 38 (V): N 120.900 120.900 121.048 -0.148 RESID 38 (V): HA 3.620 3.620 3.666 -0.046 RESID 38 (V): C 177.300 177.300 178.019 -0.719 RESID 38 (V): CA 67.300 67.300 65.817 1.483 RESID 38 (V): CB 31.900 31.900 31.857 0.043 RESID 38 (V): H 8.670 8.670 8.079 0.591 RESID 39 (L): N 120.200 120.200 119.388 0.812 RESID 39 (L): C 178.300 178.300 179.190 -0.890 RESID 39 (L): CA 58.600 58.600 57.807 0.793 RESID 39 (L): CB 41.600 41.600 40.572 1.028 RESID 39 (L): H 8.300 8.300 8.788 -0.488 RESID 40 (G): N 103.600 103.600 107.752 -4.152 RESID 40 (G): C 176.600 176.600 176.561 0.039 RESID 40 (G): CA 47.400 47.400 47.152 0.248 RESID 40 (G): H 8.050 8.050 8.138 -0.088 RESID 41 (M): N 122.300 122.300 121.191 1.109 RESID 41 (M): HA 4.030 4.030 4.237 -0.207 RESID 41 (M): C 179.200 179.200 179.116 0.084 RESID 41 (M): CA 59.900 59.900 57.499 2.401 RESID 41 (M): CB 33.600 33.600 31.773 1.827 RESID 41 (M): H 8.310 8.310 7.859 0.451 RESID 42 (I): N 120.600 120.600 120.109 0.491 RESID 42 (I): HA 3.540 3.540 3.583 -0.043 RESID 42 (I): C 177.600 177.600 177.712 -0.112 RESID 42 (I): CA 66.200 66.200 65.341 0.859 RESID 42 (I): CB 39.100 39.100 37.527 1.573 RESID 42 (I): H 8.260 8.260 8.107 0.153 RESID 43 (R): N 117.200 117.200 119.486 -2.286 RESID 43 (R): C 182.100 182.100 178.607 3.493 RESID 43 (R): CA 59.100 59.100 58.921 0.179 RESID 43 (R): CB 29.400 29.400 29.709 -0.309 RESID 43 (R): H 7.810 7.810 8.252 -0.442 RESID 44 (E): N 122.200 122.200 119.872 2.328 RESID 44 (E): HA 4.050 4.050 4.147 -0.097 RESID 44 (E): C 177.600 177.600 178.167 -0.567 RESID 44 (E): CA 59.100 59.100 58.308 0.792 RESID 44 (E): CB 29.500 29.500 29.556 -0.056 RESID 44 (E): H 8.670 8.670 8.043 0.627 RESID 45 (A): N 120.400 120.400 121.011 -0.611 RESID 45 (A): HA 4.420 4.420 4.171 0.249 RESID 45 (A): C 177.300 177.300 178.141 -0.841 RESID 45 (A): CA 52.500 52.500 52.855 -0.355 RESID 45 (A): CB 18.400 18.400 19.561 -1.161 RESID 45 (A): H 7.430 7.430 7.788 -0.358 RESID 46 (G): N 106.000 106.000 106.020 -0.020 RESID 46 (G): C 173.800 173.800 173.636 0.164 RESID 46 (G): CA 45.300 45.300 44.688 0.612 RESID 46 (G): H 8.080 8.080 7.779 0.301 RESID 47 (I): N 121.500 121.500 120.144 1.356 RESID 47 (I): HA 4.100 4.100 4.297 -0.197 RESID 47 (I): C 174.100 174.100 174.364 -0.264 RESID 47 (I): CA 59.700 59.700 59.232 0.468 RESID 47 (I): CB 41.100 41.100 40.672 0.428 RESID 47 (I): H 7.180 7.180 7.595 -0.415 RESID 48 (E): N 127.000 127.000 125.700 1.300 RESID 48 (E): HA 5.200 5.200 4.614 0.586 RESID 48 (E): CA 51.300 51.300 51.920 -0.620 RESID 48 (E): CB 29.400 29.400 30.613 -1.213 RESID 48 (E): H 8.440 8.440 8.616 -0.176 RESID 49 (P): HA 4.640 4.640 4.663 -0.023 RESID 49 (P): C 175.200 175.200 176.225 -1.025 RESID 49 (P): CA 61.900 61.900 62.356 -0.456 RESID 49 (P): CB 32.700 32.700 32.609 0.091 RESID 50 (H): N 119.000 119.000 118.981 0.019 RESID 50 (H): HA 4.700 4.700 4.707 -0.007 RESID 50 (H): C 174.200 174.200 174.679 -0.479 RESID 50 (H): CA 55.400 55.400 54.975 0.425 RESID 50 (H): CB 29.100 29.100 31.445 -2.345 RESID 50 (H): H 9.160 9.160 8.298 0.862 RESID 51 (V): N 128.400 128.400 127.481 0.919 RESID 51 (V): HA 4.240 4.240 4.370 -0.130 RESID 51 (V): C 175.600 175.600 174.892 0.708 RESID 51 (V): CA 62.200 62.200 62.524 -0.324 RESID 51 (V): CB 32.200 32.200 32.261 -0.061 RESID 51 (V): H 8.760 8.760 8.862 -0.102 RESID 52 (I): N 129.400 129.400 130.483 -1.083 RESID 52 (I): HA 4.220 4.220 4.450 -0.230 RESID 52 (I): C 176.500 176.500 174.593 1.907 RESID 52 (I): CA 60.300 60.300 60.550 -0.250 RESID 52 (I): CB 38.200 38.200 39.849 -1.649 RESID 52 (I): H 9.000 9.000 8.885 0.115 RESID 53 (E): N 129.900 129.900 128.289 1.611 RESID 53 (E): HA 5.130 5.130 4.532 0.598 RESID 53 (E): C 174.200 174.200 175.797 -1.597 RESID 53 (E): CA 55.900 55.900 56.452 -0.552 RESID 53 (E): CB 28.300 28.300 29.253 -0.953 RESID 53 (E): H 9.180 9.180 8.787 0.393 RESID 54 (Y): N 124.200 124.200 126.543 -2.343 RESID 54 (Y): HA 5.200 5.200 4.666 0.534 RESID 54 (Y): C 174.200 174.200 173.753 0.447 RESID 54 (Y): CA 54.100 54.100 58.286 -4.186 RESID 54 (Y): CB 38.000 38.000 39.819 -1.819 RESID 54 (Y): H 8.460 8.460 8.354 0.106 RESID 55 (M): N 121.900 121.900 128.197 -6.297 RESID 55 (M): H 7.660 7.660 7.960 -0.300 RESID 56 (K): C 176.700 176.700 174.981 1.719 RESID 56 (K): CA 56.900 56.900 56.441 0.459 RESID 56 (K): CB 29.200 29.200 33.701 -4.501 RESID 57 (T): N 114.700 114.700 117.173 -2.473 RESID 57 (T): HA 4.720 4.720 4.134 0.586 RESID 57 (T): CB 70.500 70.500 68.400 2.100 RESID 57 (T): H 7.940 7.940 8.335 -0.395 RESID 58 (P): HA 4.700 4.700 4.461 0.239 RESID 58 (P): C 177.400 177.400 176.180 1.220 RESID 58 (P): CA 62.800 62.800 62.769 0.031 RESID 58 (P): CB 32.600 32.600 32.377 0.223 RESID 59 (L): N 125.300 125.300 120.215 5.085 RESID 59 (L): HA 4.580 4.580 4.704 -0.124 RESID 59 (L): CB 42.300 42.300 41.087 1.214 RESID 59 (L): H 8.760 8.760 8.205 0.555 RESID 60 (P): HA 4.510 4.510 4.567 -0.057 RESID 60 (P): C 178.400 178.400 177.629 0.771 RESID 60 (P): CA 62.100 62.100 62.094 0.006 RESID 60 (P): CB 32.300 32.300 32.518 -0.218 RESID 61 (R): N 125.800 125.800 119.932 5.868 RESID 61 (R): HA 3.700 3.700 3.847 -0.147 RESID 61 (R): C 177.800 177.800 177.550 0.250 RESID 61 (R): CA 60.800 60.800 59.852 0.948 RESID 61 (R): CB 30.400 30.400 29.232 1.168 RESID 61 (R): H 8.980 8.980 8.766 0.214 RESID 62 (D): N 113.300 113.300 120.967 -7.667 RESID 62 (D): HA 4.240 4.240 4.379 -0.139 RESID 62 (D): C 179.100 179.100 178.664 0.436 RESID 62 (D): CA 57.000 57.000 56.983 0.017 RESID 62 (D): CB 39.700 39.700 39.994 -0.294 RESID 62 (D): H 8.820 8.820 8.616 0.204 RESID 63 (M): N 118.800 118.800 118.282 0.518 RESID 63 (M): HA 4.460 4.460 4.172 0.288 RESID 63 (M): C 177.700 177.700 178.817 -1.117 RESID 63 (M): CA 57.200 57.200 58.052 -0.852 RESID 63 (M): CB 32.500 32.500 31.699 0.801 RESID 63 (M): H 7.340 7.340 8.103 -0.763 RESID 64 (L): N 121.000 121.000 120.488 0.512 RESID 64 (L): HA 3.960 3.960 4.062 -0.102 RESID 64 (L): C 178.000 178.000 178.729 -0.729 RESID 64 (L): CA 58.300 58.300 58.200 0.100 RESID 64 (L): CB 41.400 41.400 41.871 -0.471 RESID 64 (L): H 7.570 7.570 7.966 -0.396 RESID 65 (V): N 117.200 117.200 120.148 -2.948 RESID 65 (V): HA 3.430 3.430 3.479 -0.049 RESID 65 (V): C 178.500 178.500 178.035 0.465 RESID 65 (V): CA 67.600 67.600 67.094 0.506 RESID 65 (V): CB 32.000 32.000 31.436 0.564 RESID 65 (V): H 8.250 8.250 8.140 0.110 RESID 66 (E): N 120.200 120.200 120.239 -0.039 RESID 66 (E): HA 4.340 4.340 4.051 0.289 RESID 66 (E): C 178.500 178.500 179.283 -0.783 RESID 66 (E): CA 58.700 58.700 59.563 -0.863 RESID 66 (E): CB 29.200 29.200 29.669 -0.469 RESID 66 (E): H 7.510 7.510 7.909 -0.399 RESID 67 (L): N 121.100 121.100 119.675 1.425 RESID 67 (L): HA 3.990 3.990 4.104 -0.114 RESID 67 (L): C 179.400 179.400 178.832 0.568 RESID 67 (L): CA 58.400 58.400 58.234 0.166 RESID 67 (L): CB 41.800 41.800 42.016 -0.216 RESID 67 (L): H 8.480 8.480 7.947 0.533 RESID 68 (L): N 118.500 118.500 117.620 0.880 RESID 68 (L): HA 3.780 3.780 4.260 -0.480 RESID 68 (L): C 179.100 179.100 178.464 0.636 RESID 68 (L): CA 58.700 58.700 57.785 0.915 RESID 68 (L): CB 41.400 41.400 41.443 -0.043 RESID 68 (L): H 8.250 8.250 8.364 -0.114 RESID 69 (R): N 119.200 119.200 118.542 0.658 RESID 69 (R): HA 4.050 4.050 4.285 -0.235 RESID 69 (R): C 180.400 180.400 178.055 2.345 RESID 69 (R): CA 59.500 59.500 58.339 1.161 RESID 69 (R): CB 30.100 30.100 30.147 -0.047 RESID 69 (R): H 7.950 7.950 8.346 -0.396 RESID 70 (Q): N 118.500 118.500 117.229 1.271 RESID 70 (Q): HA 4.030 4.030 4.180 -0.150 RESID 70 (Q): C 179.900 179.900 178.089 1.811 RESID 70 (Q): CA 58.900 58.900 57.672 1.228 RESID 70 (Q): CB 29.400 29.400 28.466 0.933 RESID 70 (Q): H 8.450 8.450 7.774 0.676 RESID 71 (M): N 117.500 117.500 119.215 -1.715 RESID 71 (M): HA 4.140 4.140 4.111 0.029 RESID 71 (M): C 175.200 175.200 177.017 -1.817 RESID 71 (M): CA 58.200 58.200 58.051 0.149 RESID 71 (M): CB 36.200 36.200 33.090 3.110 RESID 71 (M): H 8.380 8.380 7.926 0.454 RESID 72 (A): N 120.400 120.400 117.403 2.997 RESID 72 (A): HA 4.030 4.030 4.461 -0.431 RESID 72 (A): C 176.600 176.600 176.852 -0.252 RESID 72 (A): CA 52.800 52.800 52.256 0.544 RESID 72 (A): CB 16.500 16.500 21.270 -4.770 RESID 72 (A): H 8.100 8.100 7.638 0.462 RESID 73 (I): N 108.600 108.600 115.075 -6.475 RESID 73 (I): C 174.700 174.700 174.529 0.171 RESID 73 (I): CA 58.900 58.900 58.695 0.205 RESID 73 (I): CB 41.600 41.600 39.179 2.421 RESID 73 (I): H 7.240 7.240 7.953 -0.713 RESID 74 (S): N 116.500 116.500 117.825 -1.325 RESID 74 (S): HA 4.780 4.780 4.541 0.239 RESID 74 (S): CA 55.900 55.900 58.985 -3.085 RESID 74 (S): CB 63.500 63.500 63.041 0.459 RESID 74 (S): H 8.290 8.290 8.605 -0.315 RESID 75 (P): HA 4.760 4.760 4.410 0.350 RESID 75 (P): C 178.200 178.200 177.722 0.478 RESID 75 (P): CA 65.600 65.600 64.647 0.953 RESID 75 (P): CB 32.100 32.100 31.951 0.148 RESID 76 (R): N 114.400 114.400 117.995 -3.595 RESID 76 (R): C 178.100 178.100 176.349 1.751 RESID 76 (R): CA 60.000 60.000 58.717 1.283 RESID 76 (R): CB 29.400 29.400 29.660 -0.260 RESID 76 (R): H 8.340 8.340 8.126 0.214 RESID 77 (A): N 119.400 119.400 119.933 -0.533 RESID 77 (A): HA 4.230 4.230 4.546 -0.316 RESID 77 (A): C 178.100 178.100 176.717 1.383 RESID 77 (A): CA 53.800 53.800 51.061 2.739 RESID 77 (A): CB 18.600 18.600 19.108 -0.508 RESID 77 (A): H 7.720 7.720 7.525 0.195 RESID 78 (L): N 119.400 119.400 120.223 -0.823 RESID 78 (L): HA 4.380 4.380 4.407 -0.027 RESID 78 (L): C 174.800 174.800 176.657 -1.857 RESID 78 (L): CA 52.900 52.900 54.925 -2.025 RESID 78 (L): CB 44.100 44.100 43.453 0.647 RESID 78 (L): H 7.610 7.610 7.393 0.217 RESID 79 (L): N 118.700 118.700 120.983 -2.283 RESID 79 (L): HA 4.650 4.650 3.957 0.693 RESID 79 (L): C 178.900 178.900 176.648 2.252 RESID 79 (L): CA 55.100 55.100 54.981 0.119 RESID 79 (L): CB 44.600 44.600 39.089 5.511 RESID 79 (L): H 7.220 7.220 7.833 -0.613 RESID 80 (R): N 124.000 124.000 123.918 0.082 RESID 80 (R): HA 4.220 4.220 4.068 0.152 RESID 80 (R): C 174.800 174.800 175.884 -1.084 RESID 80 (R): CA 56.200 56.200 56.258 -0.058 RESID 80 (R): CB 30.700 30.700 30.512 0.188 RESID 80 (R): H 8.780 8.780 7.917 0.863 RESID 81 (A): N 124.400 124.400 121.791 2.609 RESID 81 (A): HA 2.490 2.490 4.255 -1.765 RESID 81 (A): C 177.600 177.600 178.885 -1.285 RESID 81 (A): CA 52.700 52.700 54.506 -1.806 RESID 81 (A): CB 18.600 18.600 18.926 -0.326 RESID 81 (A): H 7.420 7.420 8.502 -1.082 RESID 82 (K): N 114.500 114.500 117.403 -2.903 RESID 82 (K): HA 4.250 4.250 4.019 0.231 RESID 82 (K): C 177.700 177.700 178.488 -0.788 RESID 82 (K): CA 55.800 55.800 58.106 -2.306 RESID 82 (K): CB 31.400 31.400 32.048 -0.648 RESID 82 (K): H 8.190 8.190 8.511 -0.321 RESID 83 (E): N 118.700 118.700 119.989 -1.289 RESID 83 (E): HA 4.200 4.200 4.365 -0.165 RESID 83 (E): CA 55.800 55.800 55.500 0.300 RESID 83 (E): CB 29.300 29.300 28.000 1.300 RESID 83 (E): H 7.120 7.120 7.813 -0.693 RESID 84 (A): HA 4.210 4.210 3.911 0.299 RESID 84 (A): C 180.900 180.900 179.208 1.692 RESID 84 (A): CA 55.700 55.700 55.804 -0.104 RESID 84 (A): CB 17.800 17.800 18.681 -0.881 RESID 85 (R): N 115.800 115.800 118.599 -2.799 RESID 85 (R): HA 4.060 4.060 3.959 0.101 RESID 85 (R): C 178.200 178.200 178.359 -0.159 RESID 85 (R): CA 56.900 56.900 58.897 -1.997 RESID 85 (R): CB 29.900 29.900 29.554 0.346 RESID 85 (R): H 9.280 9.280 8.201 1.079 RESID 86 (Y): N 118.300 118.300 120.192 -1.892 RESID 86 (Y): HA 3.840 3.840 4.073 -0.233 RESID 86 (Y): C 176.500 176.500 176.470 0.030 RESID 86 (Y): CA 61.200 61.200 61.773 -0.572 RESID 86 (Y): CB 38.200 38.200 37.666 0.534 RESID 86 (Y): H 7.270 7.270 8.782 -1.512 RESID 87 (A): N 120.500 120.500 119.827 0.673 RESID 87 (A): HA 4.340 4.340 3.602 0.738 RESID 87 (A): C 181.900 181.900 180.298 1.602 RESID 87 (A): CA 54.400 54.400 53.915 0.485 RESID 87 (A): CB 18.400 18.400 17.901 0.499 RESID 87 (A): H 7.110 7.110 7.613 -0.503 RESID 88 (E): N 119.500 119.500 120.085 -0.585 RESID 88 (E): HA 3.980 3.980 4.027 -0.047 RESID 88 (E): C 178.800 178.800 178.462 0.338 RESID 88 (E): CA 59.300 59.300 58.698 0.602 RESID 88 (E): CB 30.500 30.500 29.493 1.007 RESID 88 (E): H 8.240 8.240 8.027 0.213 RESID 89 (L): N 115.100 115.100 117.282 -2.182 RESID 89 (L): HA 4.280 4.280 4.214 0.066 RESID 89 (L): C 176.900 176.900 177.408 -0.508 RESID 89 (L): CA 54.500 54.500 55.533 -1.033 RESID 89 (L): CB 42.800 42.800 42.317 0.483 RESID 89 (L): H 7.430 7.430 7.913 -0.483 RESID 90 (G): N 108.200 108.200 105.992 2.208 RESID 90 (G): C 176.900 176.900 175.844 1.056 RESID 90 (G): CA 47.000 47.000 45.593 1.407 RESID 90 (G): H 7.690 7.690 7.581 0.109 RESID 91 (L): N 113.000 113.000 119.754 -6.754 RESID 91 (L): HA 3.770 3.770 4.045 -0.275 RESID 91 (L): CA 55.700 55.700 57.488 -1.788 RESID 91 (L): CB 39.300 39.300 41.247 -1.947 RESID 91 (L): H 7.000 7.000 7.418 -0.418 RESID 92 (D): N 117.000 117.000 115.164 1.836 RESID 92 (D): HA 4.440 4.440 4.451 -0.011 RESID 92 (D): C 175.400 175.400 176.580 -1.180 RESID 92 (D): CA 54.800 54.800 54.911 -0.111 RESID 92 (D): CB 40.700 40.700 40.137 0.563 RESID 92 (D): H 8.510 8.510 7.807 0.703 RESID 93 (D): N 120.600 120.600 121.548 -0.948 RESID 93 (D): HA 4.580 4.580 4.607 -0.027 RESID 93 (D): C 176.000 176.000 176.950 -0.950 RESID 93 (D): CA 52.100 52.100 53.481 -1.381 RESID 93 (D): CB 41.500 41.500 40.865 0.635 RESID 93 (D): H 7.000 7.000 7.680 -0.680 RESID 94 (P): HA 4.300 4.300 4.312 -0.012 RESID 94 (P): C 178.100 178.100 176.838 1.262 RESID 94 (P): CA 63.800 63.800 63.833 -0.033 RESID 94 (P): CB 32.200 32.200 31.935 0.265 RESID 95 (A): N 121.900 121.900 120.028 1.872 RESID 95 (A): HA 4.270 4.270 4.301 -0.031 RESID 95 (A): C 178.400 178.400 177.615 0.785 RESID 95 (A): CA 52.500 52.500 52.348 0.152 RESID 95 (A): CB 19.200 19.200 18.769 0.431 RESID 95 (A): H 8.610 8.610 8.024 0.586 RESID 96 (L): N 117.600 117.600 120.354 -2.754 RESID 96 (L): HA 4.170 4.170 4.363 -0.193 RESID 96 (L): C 177.600 177.600 176.678 0.922 RESID 96 (L): CA 55.500 55.500 55.473 0.027 RESID 96 (L): CB 42.400 42.400 42.651 -0.251 RESID 96 (L): H 7.010 7.010 7.548 -0.538 RESID 97 (S): N 119.200 119.200 112.921 6.279 RESID 97 (S): HA 4.360 4.360 4.858 -0.498 RESID 97 (S): C 174.400 174.400 174.330 0.070 RESID 97 (S): CA 57.300 57.300 57.264 0.036 RESID 97 (S): CB 64.900 64.900 65.638 -0.738 RESID 97 (S): H 8.620 8.620 8.009 0.611 RESID 98 (D): N 122.000 122.000 122.206 -0.206 RESID 98 (D): HA 4.270 4.270 4.350 -0.080 RESID 98 (D): C 178.100 178.100 178.077 0.023 RESID 98 (D): CA 57.800 57.800 57.320 0.480 RESID 98 (D): CB 40.100 40.100 40.711 -0.611 RESID 98 (D): H 9.050 9.050 8.681 0.369 RESID 99 (E): N 116.100 116.100 120.838 -4.738 RESID 99 (E): HA 3.790 3.790 3.886 -0.096 RESID 99 (E): C 176.800 176.800 178.622 -1.822 RESID 99 (E): CA 59.900 59.900 59.901 -0.001 RESID 99 (E): CB 29.200 29.200 29.501 -0.301 RESID 99 (E): H 8.250 8.250 8.566 -0.316 RESID 100 (V): N 118.000 118.000 116.759 1.241 RESID 100 (V): HA 3.810 3.810 3.804 0.006 RESID 100 (V): C 179.200 179.200 178.194 1.006 RESID 100 (V): CA 65.600 65.600 65.380 0.220 RESID 100 (V): CB 31.400 31.400 31.369 0.031 RESID 100 (V): H 7.290 7.290 7.510 -0.220 RESID 101 (L): N 120.100 120.100 120.942 -0.842 RESID 101 (L): HA 3.950 3.950 4.038 -0.088 RESID 101 (L): CA 58.100 58.100 57.965 0.135 RESID 101 (L): CB 41.500 41.500 40.846 0.654 RESID 101 (L): H 7.610 7.610 7.874 -0.264 RESID 102 (I): N 118.900 118.900 119.536 -0.636 RESID 102 (I): HA 3.420 3.420 3.534 -0.114 RESID 102 (I): C 177.700 177.700 177.749 -0.049 RESID 102 (I): CA 66.400 66.400 66.284 0.117 RESID 102 (I): CB 38.500 38.500 37.626 0.874 RESID 102 (I): H 8.260 8.260 8.579 -0.319 RESID 103 (D): N 118.000 118.000 120.133 -2.133 RESID 103 (D): HA 4.320 4.320 4.222 0.098 RESID 103 (D): C 179.400 179.400 178.502 0.898 RESID 103 (D): CA 57.800 57.800 57.844 -0.044 RESID 103 (D): CB 40.100 40.100 41.014 -0.914 RESID 103 (D): H 8.080 8.080 8.100 -0.020 RESID 104 (A): N 121.500 121.500 122.061 -0.561 RESID 104 (A): HA 4.070 4.070 4.131 -0.061 RESID 104 (A): C 179.900 179.900 179.652 0.248 RESID 104 (A): CA 55.400 55.400 54.805 0.595 RESID 104 (A): CB 17.700 17.700 18.374 -0.674 RESID 104 (A): H 8.210 8.210 8.047 0.163 RESID 105 (M): N 115.800 115.800 119.244 -3.444 RESID 105 (M): HA 3.940 3.940 4.136 -0.196 RESID 105 (M): C 176.700 176.700 178.362 -1.662 RESID 105 (M): CA 59.500 59.500 58.993 0.507 RESID 105 (M): CB 35.400 35.400 33.028 2.372 RESID 105 (M): H 7.520 7.520 7.717 -0.197 RESID 106 (I): N 118.100 118.100 116.050 2.050 RESID 106 (I): HA 4.020 4.020 3.879 0.141 RESID 106 (I): C 178.200 178.200 177.657 0.543 RESID 106 (I): CA 62.000 62.000 63.346 -1.346 RESID 106 (I): CB 36.700 36.700 36.400 0.300 RESID 106 (I): H 7.730 7.730 8.579 -0.849 RESID 107 (S): N 112.400 112.400 114.229 -1.829 RESID 107 (S): HA 4.340 4.340 4.372 -0.032 RESID 107 (S): C 174.800 174.800 175.155 -0.355 RESID 107 (S): CA 60.400 60.400 59.582 0.818 RESID 107 (S): CB 64.000 64.000 64.334 -0.334 RESID 107 (S): H 8.160 8.160 7.644 0.516 RESID 108 (N): N 116.400 116.400 121.007 -4.607 RESID 108 (N): HA 5.290 5.290 5.010 0.280 RESID 108 (N): CA 51.100 51.100 52.858 -1.758 RESID 108 (N): CB 40.200 40.200 39.107 1.093 RESID 108 (N): H 7.700 7.700 7.865 -0.165 RESID 109 (P): HA 4.770 4.770 4.387 0.383 RESID 109 (P): CA 65.800 65.800 64.964 0.836 RESID 109 (P): CB 32.200 32.200 31.763 0.437 RESID 110 (V): N 119.100 119.100 119.710 -0.610 RESID 110 (V): HA 4.050 4.050 3.885 0.165 RESID 110 (V): C 175.200 175.200 177.072 -1.872 RESID 110 (V): CA 64.600 64.600 63.582 1.018 RESID 110 (V): CB 31.200 31.200 31.167 0.033 RESID 110 (V): H 8.280 8.280 8.141 0.139 RESID 111 (L): N 115.200 115.200 114.991 0.209 RESID 111 (L): CA 55.400 55.400 55.458 -0.058 RESID 111 (L): CB 44.200 44.200 41.240 2.960 RESID 111 (L): H 8.420 8.420 7.279 1.141 RESID 112 (M): N 118.900 118.900 120.795 -1.895 RESID 112 (M): HA 4.060 4.060 4.219 -0.159 RESID 112 (M): CA 56.500 56.500 56.566 -0.066 RESID 112 (M): CB 35.600 35.600 31.629 3.971 RESID 112 (M): H 7.940 7.940 7.770 0.170 RESID 113 (N): N 125.800 125.800 123.832 1.968 RESID 113 (N): HA 4.640 4.640 4.696 -0.056 RESID 113 (N): C 170.700 170.700 176.287 -5.587 RESID 113 (N): CA 52.200 52.200 53.467 -1.267 RESID 113 (N): CB 36.900 36.900 38.942 -2.042 RESID 113 (N): H 9.140 9.140 8.282 0.858 RESID 114 (R): N 113.200 113.200 120.696 -7.496 RESID 114 (R): CA 53.800 53.800 58.855 -5.056 RESID 114 (R): CB 30.800 30.800 28.512 2.288 RESID 114 (R): H 7.970 7.970 8.448 -0.478 RESID 115 (P): HA 4.820 4.820 4.781 0.039 RESID 115 (P): C 175.400 175.400 176.025 -0.625 RESID 115 (P): CA 62.600 62.600 62.490 0.110 RESID 115 (P): CB 33.400 33.400 31.421 1.979 RESID 116 (V): N 124.500 124.500 126.788 -2.288 RESID 116 (V): HA 5.080 5.080 4.419 0.661 RESID 116 (V): C 174.500 174.500 174.048 0.452 RESID 116 (V): CA 62.500 62.500 60.977 1.523 RESID 116 (V): CB 33.000 33.000 35.580 -2.580 RESID 116 (V): H 7.840 7.840 8.930 -1.090 RESID 117 (V): N 128.000 128.000 126.346 1.654 RESID 117 (V): HA 4.780 4.780 4.334 0.446 RESID 117 (V): CA 61.000 61.000 60.002 0.998 RESID 117 (V): CB 34.800 34.800 33.819 0.981 RESID 117 (V): H 8.670 8.670 9.037 -0.367 RESID 118 (V): N 125.700 125.700 129.285 -3.585 RESID 118 (V): C 175.700 175.700 175.133 0.567 RESID 118 (V): CA 61.200 61.200 61.044 0.157 RESID 118 (V): CB 35.000 35.000 32.390 2.610 RESID 118 (V): H 9.110 9.110 9.070 0.040 RESID 119 (T): N 118.500 118.500 117.458 1.042 RESID 119 (T): HA 5.490 5.490 4.994 0.496 RESID 119 (T): CA 58.800 58.800 58.858 -0.058 RESID 119 (T): CB 69.800 69.800 70.042 -0.242 RESID 119 (T): H 9.370 9.370 8.922 0.448 RESID 120 (P): HA 4.480 4.480 4.523 -0.043 RESID 120 (P): C 177.800 177.800 176.738 1.062 RESID 120 (P): CA 65.100 65.100 64.323 0.777 RESID 120 (P): CB 32.300 32.300 31.808 0.492 RESID 121 (K): N 113.600 113.600 116.635 -3.035 RESID 121 (K): HA 4.260 4.260 4.447 -0.187 RESID 121 (K): C 176.400 176.400 176.244 0.156 RESID 121 (K): CA 57.200 57.200 56.031 1.169 RESID 121 (K): CB 33.800 33.800 33.481 0.319 RESID 121 (K): H 8.360 8.360 8.184 0.176 RESID 122 (G): N 108.400 108.400 107.698 0.702 RESID 122 (G): C 169.500 169.500 171.384 -1.884 RESID 122 (G): CA 45.100 45.100 45.091 0.009 RESID 122 (G): H 7.900 7.900 7.545 0.355 RESID 123 (V): N 117.100 117.100 119.842 -2.742 RESID 123 (V): HA 5.460 5.460 4.986 0.474 RESID 123 (V): C 176.100 176.100 174.337 1.763 RESID 123 (V): CA 60.000 60.000 60.635 -0.635 RESID 123 (V): CB 34.800 34.800 35.081 -0.281 RESID 123 (V): H 8.080 8.080 8.394 -0.314 RESID 124 (R): N 122.300 122.300 124.881 -2.581 RESID 124 (R): HA 4.660 4.660 4.574 0.086 RESID 124 (R): C 174.800 174.800 174.035 0.765 RESID 124 (R): CA 54.400 54.400 54.100 0.300 RESID 124 (R): CB 35.900 35.900 34.605 1.295 RESID 124 (R): H 8.510 8.510 8.626 -0.116 RESID 125 (L): N 125.500 125.500 121.808 3.692 RESID 125 (L): HA 4.600 4.600 4.393 0.207 RESID 125 (L): C 176.500 176.500 178.913 -2.413 RESID 125 (L): CA 54.700 54.700 55.319 -0.619 RESID 125 (L): CB 40.900 40.900 40.791 0.109 RESID 125 (L): H 8.860 8.860 8.590 0.270 RESID 126 (C): N 129.700 129.700 122.817 6.883 RESID 126 (C): HA 4.490 4.490 4.132 0.358 RESID 126 (C): C 172.000 172.000 174.085 -2.085 RESID 126 (C): CA 59.900 59.900 59.887 0.013 RESID 126 (C): CB 27.300 27.300 27.437 -0.137 RESID 126 (C): H 8.540 8.540 8.655 -0.115 RESID 127 (R): N 117.500 117.500 119.215 -1.715 RESID 127 (R): HA 4.190 4.190 4.685 -0.495 RESID 127 (R): CA 53.200 53.200 53.017 0.183 RESID 127 (R): CB 33.400 33.400 30.770 2.630 RESID 127 (R): H 6.930 6.930 7.197 -0.267 RESID 128 (P): C 177.100 177.100 177.038 0.062 RESID 128 (P): CA 63.200 63.200 62.242 0.958 RESID 128 (P): CB 35.300 35.300 33.016 2.284 RESID 129 (A): N 124.000 124.000 120.649 3.351 RESID 129 (A): HA 3.850 3.850 4.046 -0.196 RESID 129 (A): C 177.700 177.700 180.094 -2.394 RESID 129 (A): CA 55.200 55.200 54.994 0.206 RESID 129 (A): CB 19.900 19.900 18.456 1.444 RESID 129 (A): H 9.320 9.320 8.532 0.788 RESID 130 (E): N 111.600 111.600 117.324 -5.724 RESID 130 (E): HA 3.840 3.840 4.035 -0.195 RESID 130 (E): C 178.200 178.200 178.594 -0.394 RESID 130 (E): CA 60.500 60.500 59.492 1.008 RESID 130 (E): CB 28.100 28.100 29.419 -1.319 RESID 130 (E): H 9.490 9.490 8.772 0.718 RESID 131 (T): N 116.100 116.100 114.001 2.099 RESID 131 (T): HA 4.040 4.040 4.089 -0.049 RESID 131 (T): C 175.800 175.800 176.227 -0.427 RESID 131 (T): CA 65.600 65.600 65.585 0.015 RESID 131 (T): CB 69.800 69.800 68.418 1.381 RESID 131 (T): H 7.940 7.940 7.733 0.207 RESID 132 (V): N 119.200 119.200 121.788 -2.588 RESID 132 (V): HA 3.880 3.880 3.608 0.272 RESID 132 (V): C 176.500 176.500 177.592 -1.092 RESID 132 (V): CA 64.100 64.100 65.671 -1.571 RESID 132 (V): CB 32.400 32.400 31.518 0.882 RESID 132 (V): H 8.130 8.130 7.610 0.520 RESID 133 (Q): N 118.500 118.500 118.749 -0.249 RESID 133 (Q): HA 3.850 3.850 4.063 -0.213 RESID 133 (Q): C 178.500 178.500 178.032 0.468 RESID 133 (Q): CA 58.800 58.800 58.548 0.252 RESID 133 (Q): CB 28.000 28.000 28.368 -0.368 RESID 133 (Q): H 7.690 7.690 7.975 -0.285 RESID 134 (E): N 115.200 115.200 118.783 -3.583 RESID 134 (E): HA 4.140 4.140 4.140 -0.000 RESID 134 (E): C 177.000 177.000 178.347 -1.347 RESID 134 (E): CA 57.800 57.800 57.910 -0.110 RESID 134 (E): CB 29.900 29.900 29.866 0.034 RESID 134 (E): H 7.620 7.620 7.619 0.001 RESID 135 (L): N 115.600 115.600 120.032 -4.432 RESID 135 (L): HA 4.220 4.220 4.194 0.026 RESID 135 (L): C 176.100 176.100 176.961 -0.861 RESID 135 (L): CA 53.800 53.800 56.782 -2.982 RESID 135 (L): CB 43.300 43.300 42.786 0.513 RESID 135 (L): H 7.740 7.740 7.864 -0.124 N HA C CA CB H RESID 10 (G): 1.654 ----- 1.659 0.742 ----- -0.475 RESID 11 (T): -0.159 -0.320 ----- 0.558 -0.067 0.025 RESID 12 (L): -0.687 -0.469 2.608 0.394 -0.682 0.008 RESID 13 (E): -3.754 -0.524 1.931 1.314 -1.828 -0.031 RESID 14 (A): 0.885 -0.628 2.275 1.132 -2.133 -0.371 RESID 15 (Q): 0.126 -0.329 2.507 0.376 -1.560 -0.381 RESID 16 (T): 1.861 -0.388 1.061 -0.059 -0.373 -0.131 RESID 17 (Q): 0.833 ----- 1.021 0.598 -0.781 -0.058 RESID 18 (G): 1.561 ----- ----- 0.015 ----- 0.000 RESID 19 (P): ----- -0.061 0.652 1.225 -0.071 ----- RESID 20 (G): 1.229 ----- 0.141 0.502 ----- 0.008 RESID 21 (S): -2.496 -0.006 -0.404 0.797 -0.213 -0.175 RESID 22 (M): -1.978 -0.013 -0.337 -0.104 1.829 0.467 RESID 23 (D): -2.987 -0.160 ----- 0.595 2.170 -0.221 RESID 24 (V): 1.780 0.537 -0.537 0.433 1.416 0.141 RESID 25 (T): 1.333 0.369 -0.465 0.744 0.208 0.359 RESID 26 (I): -0.410 0.801 -2.051 -0.551 2.173 0.045 RESID 27 (Y): 5.847 -0.310 ----- 2.974 -1.940 0.107 RESID 29 (N): ----- ----- ----- ----- 3.677 ----- RESID 30 (P): ----- 0.574 1.274 1.230 2.441 ----- RESID 31 (V): -12.520 -0.061 -0.648 1.205 -0.910 -1.055 RESID 32 (C): 1.711 0.182 ----- -0.513 2.593 -1.159 RESID 33 (G): ----- ----- 1.812 0.827 ----- ----- RESID 34 (T): 6.404 0.419 -0.757 0.843 0.041 1.118 RESID 35 (S): 5.631 ----- 1.571 1.683 0.766 1.112 RESID 36 (R): -7.579 -0.062 0.537 2.071 1.311 0.207 RESID 37 (K): 1.628 0.025 0.982 0.286 0.292 0.121 RESID 38 (V): -0.148 -0.046 -0.719 1.483 0.043 0.591 RESID 39 (L): 0.812 ----- -0.890 0.793 1.028 -0.488 RESID 40 (G): -4.152 ----- 0.039 0.248 ----- -0.088 RESID 41 (M): 1.109 -0.207 0.084 2.401 1.827 0.451 RESID 42 (I): 0.491 -0.043 -0.112 0.859 1.573 0.153 RESID 43 (R): -2.286 ----- 3.493 0.179 -0.309 -0.442 RESID 44 (E): 2.328 -0.097 -0.567 0.792 -0.056 0.627 RESID 45 (A): -0.611 0.249 -0.841 -0.355 -1.161 -0.358 RESID 46 (G): -0.020 ----- 0.164 0.612 ----- 0.301 RESID 47 (I): 1.356 -0.197 -0.264 0.468 0.428 -0.415 RESID 48 (E): 1.300 0.586 ----- -0.620 -1.213 -0.176 RESID 49 (P): ----- -0.023 -1.025 -0.456 0.091 ----- RESID 50 (H): 0.019 -0.007 -0.479 0.425 -2.345 0.862 RESID 51 (V): 0.919 -0.130 0.708 -0.324 -0.061 -0.102 RESID 52 (I): -1.083 -0.230 1.907 -0.250 -1.649 0.115 RESID 53 (E): 1.611 0.598 -1.597 -0.552 -0.953 0.393 RESID 54 (Y): -2.343 0.534 0.447 -4.186 -1.819 0.106 RESID 55 (M): -6.297 ----- ----- ----- ----- -0.300 RESID 56 (K): ----- ----- 1.719 0.459 -4.501 ----- RESID 57 (T): -2.473 0.586 ----- ----- 2.100 -0.395 RESID 58 (P): ----- 0.239 1.220 0.031 0.223 ----- RESID 59 (L): 5.085 -0.124 ----- ----- 1.214 0.555 RESID 60 (P): ----- -0.057 0.771 0.006 -0.218 ----- RESID 61 (R): 5.868 -0.147 0.250 0.948 1.168 0.214 RESID 62 (D): -7.667 -0.139 0.436 0.017 -0.294 0.204 RESID 63 (M): 0.518 0.288 -1.117 -0.852 0.801 -0.763 RESID 64 (L): 0.512 -0.102 -0.729 0.100 -0.471 -0.396 RESID 65 (V): -2.948 -0.049 0.465 0.506 0.564 0.110 RESID 66 (E): -0.039 0.289 -0.783 -0.863 -0.469 -0.399 RESID 67 (L): 1.425 -0.114 0.568 0.166 -0.216 0.533 RESID 68 (L): 0.880 -0.480 0.636 0.915 -0.043 -0.114 RESID 69 (R): 0.658 -0.235 2.345 1.161 -0.047 -0.396 RESID 70 (Q): 1.271 -0.150 1.811 1.228 0.933 0.676 RESID 71 (M): -1.715 0.029 -1.817 0.149 3.110 0.454 RESID 72 (A): 2.997 -0.431 -0.252 0.544 -4.770 0.462 RESID 73 (I): -6.475 ----- 0.171 0.205 2.421 -0.713 RESID 74 (S): -1.325 0.239 ----- -3.085 0.459 -0.315 RESID 75 (P): ----- 0.350 0.478 0.953 0.148 ----- RESID 76 (R): -3.595 ----- 1.751 1.283 -0.260 0.214 RESID 77 (A): -0.533 -0.316 1.383 2.739 -0.508 0.195 RESID 78 (L): -0.823 -0.027 -1.857 -2.025 0.647 0.217 RESID 79 (L): -2.283 0.693 2.252 0.119 5.511 -0.613 RESID 80 (R): 0.082 0.152 -1.084 -0.058 0.188 0.863 RESID 81 (A): 2.609 -1.765 -1.285 -1.806 -0.326 -1.082 RESID 82 (K): -2.903 0.231 -0.788 -2.306 -0.648 -0.321 RESID 83 (E): -1.289 -0.165 ----- 0.300 1.300 -0.693 RESID 84 (A): ----- 0.299 1.692 -0.104 -0.881 ----- RESID 85 (R): -2.799 0.101 -0.159 -1.997 0.346 1.079 RESID 86 (Y): -1.892 -0.233 0.030 -0.572 0.534 -1.512 RESID 87 (A): 0.673 0.738 1.602 0.485 0.499 -0.503 RESID 88 (E): -0.585 -0.047 0.338 0.602 1.007 0.213 RESID 89 (L): -2.182 0.066 -0.508 -1.033 0.483 -0.483 RESID 90 (G): 2.208 ----- 1.056 1.407 ----- 0.109 RESID 91 (L): -6.754 -0.275 ----- -1.788 -1.947 -0.418 RESID 92 (D): 1.836 -0.011 -1.180 -0.111 0.563 0.703 RESID 93 (D): -0.948 -0.027 -0.950 -1.381 0.635 -0.680 RESID 94 (P): ----- -0.012 1.262 -0.033 0.265 ----- RESID 95 (A): 1.872 -0.031 0.785 0.152 0.431 0.586 RESID 96 (L): -2.754 -0.193 0.922 0.027 -0.251 -0.538 RESID 97 (S): 6.279 -0.498 0.070 0.036 -0.738 0.611 RESID 98 (D): -0.206 -0.080 0.023 0.480 -0.611 0.369 RESID 99 (E): -4.738 -0.096 -1.822 -0.001 -0.301 -0.316 RESID 100 (V): 1.241 0.006 1.006 0.220 0.031 -0.220 RESID 101 (L): -0.842 -0.088 ----- 0.135 0.654 -0.264 RESID 102 (I): -0.636 -0.114 -0.049 0.117 0.874 -0.319 RESID 103 (D): -2.133 0.098 0.898 -0.044 -0.914 -0.020 RESID 104 (A): -0.561 -0.061 0.248 0.595 -0.674 0.163 RESID 105 (M): -3.444 -0.196 -1.662 0.507 2.372 -0.197 RESID 106 (I): 2.050 0.141 0.543 -1.346 0.300 -0.849 RESID 107 (S): -1.829 -0.032 -0.355 0.818 -0.334 0.516 RESID 108 (N): -4.607 0.280 ----- -1.758 1.093 -0.165 RESID 109 (P): ----- 0.383 ----- 0.836 0.437 ----- RESID 110 (V): -0.610 0.165 -1.872 1.018 0.033 0.139 RESID 111 (L): 0.209 ----- ----- -0.058 2.960 1.141 RESID 112 (M): -1.895 -0.159 ----- -0.066 3.971 0.170 RESID 113 (N): 1.968 -0.056 -5.587 -1.267 -2.042 0.858 RESID 114 (R): -7.496 ----- ----- -5.056 2.288 -0.478 RESID 115 (P): ----- 0.039 -0.625 0.110 1.979 ----- RESID 116 (V): -2.288 0.661 0.452 1.523 -2.580 -1.090 RESID 117 (V): 1.654 0.446 ----- 0.998 0.981 -0.367 RESID 118 (V): -3.585 ----- 0.567 0.157 2.610 0.040 RESID 119 (T): 1.042 0.496 ----- -0.058 -0.242 0.448 RESID 120 (P): ----- -0.043 1.062 0.777 0.492 ----- RESID 121 (K): -3.035 -0.187 0.156 1.169 0.319 0.176 RESID 122 (G): 0.702 ----- -1.884 0.009 ----- 0.355 RESID 123 (V): -2.742 0.474 1.763 -0.635 -0.281 -0.314 RESID 124 (R): -2.581 0.086 0.765 0.300 1.295 -0.116 RESID 125 (L): 3.692 0.207 -2.413 -0.619 0.109 0.270 RESID 126 (C): 6.883 0.358 -2.085 0.013 -0.137 -0.115 RESID 127 (R): -1.715 -0.495 ----- 0.183 2.630 -0.267 RESID 128 (P): ----- ----- 0.062 0.958 2.284 ----- RESID 129 (A): 3.351 -0.196 -2.394 0.206 1.444 0.788 RESID 130 (E): -5.724 -0.195 -0.394 1.008 -1.319 0.718 RESID 131 (T): 2.099 -0.049 -0.427 0.015 1.381 0.207 RESID 132 (V): -2.588 0.272 -1.092 -1.571 0.882 0.520 RESID 133 (Q): -0.249 -0.213 0.468 0.252 -0.368 -0.285 RESID 134 (E): -3.583 -0.000 -1.347 -0.110 0.034 0.001 RESID 135 (L): -4.432 0.026 -0.861 -2.982 0.513 -0.124 DATA CS_STAT_INFO N RMS: 3.228 ppm Count: 110 Average Difference: 0.554 +/- 3.194 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 118 Average Difference: -0.034 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 1.366 ppm Count: 104 Average Difference: -0.118 +/- 1.367 ppm DATA CS_STAT_INFO CA RMS: 1.172 ppm Count: 122 Average Difference: -0.127 +/- 1.170 ppm DATA CS_STAT_INFO CB RMS: 1.578 ppm Count: 117 Average Difference: -0.264 +/- 1.563 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 110 Average Difference: 0.001 +/- 0.513 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 9 (M): C 176.700 176.700 174.046 2.654 RESID 9 (M): CA 55.600 55.600 54.851 0.749 RESID 9 (M): CB 32.700 32.700 35.255 -2.555 RESID 10 (G): N 109.800 109.800 109.539 0.261 RESID 10 (G): C 174.400 174.400 172.541 1.859 RESID 10 (G): CA 45.300 45.300 44.631 0.669 RESID 10 (G): H 8.480 8.480 8.813 -0.333 RESID 11 (T): N 113.500 113.500 113.510 -0.010 RESID 11 (T): HA 4.330 4.330 4.800 -0.470 RESID 11 (T): CA 62.100 62.100 61.694 0.406 RESID 11 (T): CB 69.900 69.900 70.101 -0.201 RESID 11 (T): H 8.080 8.080 8.521 -0.441 RESID 12 (L): N 123.900 123.900 124.499 -0.599 RESID 12 (L): HA 4.310 4.310 4.566 -0.256 RESID 12 (L): C 177.700 177.700 175.018 2.682 RESID 12 (L): CA 55.800 55.800 54.407 1.393 RESID 12 (L): CB 42.200 42.200 44.330 -2.130 RESID 12 (L): H 8.390 8.390 8.295 0.095 RESID 13 (E): N 121.300 121.300 122.544 -1.244 RESID 13 (E): HA 4.200 4.200 4.486 -0.286 RESID 13 (E): C 176.500 176.500 175.705 0.795 RESID 13 (E): CA 57.100 57.100 56.065 1.035 RESID 13 (E): CB 29.900 29.900 30.297 -0.397 RESID 13 (E): H 8.430 8.430 8.557 -0.127 RESID 14 (A): N 124.100 124.100 124.346 -0.246 RESID 14 (A): HA 4.270 4.270 4.360 -0.090 RESID 14 (A): C 177.900 177.900 175.988 1.912 RESID 14 (A): CA 52.800 52.800 51.528 1.272 RESID 14 (A): CB 19.200 19.200 20.252 -1.052 RESID 14 (A): H 8.270 8.270 8.206 0.064 RESID 15 (Q): N 118.900 118.900 121.394 -2.494 RESID 15 (Q): HA 4.240 4.240 4.707 -0.467 RESID 15 (Q): C 176.500 176.500 175.163 1.337 RESID 15 (Q): CA 55.800 55.800 55.363 0.437 RESID 15 (Q): CB 29.400 29.400 28.150 1.250 RESID 15 (Q): H 8.360 8.360 8.527 -0.167 RESID 16 (T): N 114.900 114.900 111.948 2.952 RESID 16 (T): HA 4.360 4.360 4.333 0.027 RESID 16 (T): C 174.600 174.600 173.662 0.938 RESID 16 (T): CA 61.900 61.900 60.957 0.943 RESID 16 (T): CB 69.800 69.800 69.992 -0.192 RESID 16 (T): H 8.190 8.190 7.836 0.354 RESID 17 (Q): N 122.100 122.100 121.520 0.580 RESID 17 (Q): C 176.100 176.100 175.539 0.561 RESID 17 (Q): CA 55.700 55.700 56.870 -1.170 RESID 17 (Q): CB 29.700 29.700 28.801 0.899 RESID 17 (Q): H 8.440 8.440 8.507 -0.067 RESID 18 (G): N 110.100 110.100 113.158 -3.058 RESID 18 (G): CA 44.700 44.700 44.688 0.012 RESID 18 (G): H 8.370 8.370 8.302 0.068 RESID 19 (P): HA 4.440 4.440 4.489 -0.049 RESID 19 (P): C 177.700 177.700 177.491 0.209 RESID 19 (P): CA 63.700 63.700 62.517 1.183 RESID 19 (P): CB 32.400 32.400 32.092 0.308 RESID 20 (G): N 109.200 109.200 107.307 1.893 RESID 20 (G): C 174.400 174.400 175.158 -0.758 RESID 20 (G): CA 45.400 45.400 44.790 0.610 RESID 20 (G): H 8.620 8.620 8.007 0.613 RESID 21 (S): N 115.000 115.000 116.532 -1.532 RESID 21 (S): HA 4.420 4.420 4.537 -0.117 RESID 21 (S): C 174.600 174.600 174.613 -0.013 RESID 21 (S): CA 58.600 58.600 57.617 0.983 RESID 21 (S): CB 64.100 64.100 63.569 0.531 RESID 21 (S): H 8.180 8.180 8.539 -0.359 RESID 22 (M): N 121.500 121.500 120.030 1.470 RESID 22 (M): HA 4.440 4.440 4.420 0.020 RESID 22 (M): C 175.100 175.100 175.751 -0.651 RESID 22 (M): CA 55.600 55.600 56.640 -1.040 RESID 22 (M): CB 33.600 33.600 33.013 0.587 RESID 22 (M): H 8.340 8.340 7.589 0.751 RESID 23 (D): N 123.000 123.000 122.135 0.865 RESID 23 (D): HA 4.610 4.610 4.815 -0.205 RESID 23 (D): CA 54.800 54.800 53.871 0.929 RESID 23 (D): CB 41.700 41.700 42.068 -0.368 RESID 23 (D): H 8.170 8.170 8.697 -0.527 RESID 24 (V): N 123.200 123.200 117.260 5.940 RESID 24 (V): HA 5.040 5.040 4.722 0.318 RESID 24 (V): C 174.900 174.900 174.510 0.390 RESID 24 (V): CA 60.900 60.900 60.375 0.525 RESID 24 (V): CB 35.100 35.100 33.783 1.317 RESID 24 (V): H 8.210 8.210 7.647 0.563 RESID 25 (T): N 124.200 124.200 122.817 1.383 RESID 25 (T): HA 5.310 5.310 4.765 0.545 RESID 25 (T): C 172.300 172.300 173.303 -1.003 RESID 25 (T): CA 61.800 61.800 60.826 0.974 RESID 25 (T): CB 71.600 71.600 70.145 1.455 RESID 25 (T): H 9.170 9.170 8.558 0.612 RESID 26 (I): N 122.500 122.500 123.414 -0.914 RESID 26 (I): HA 5.270 5.270 4.703 0.567 RESID 26 (I): C 172.200 172.200 174.151 -1.951 RESID 26 (I): CA 57.700 57.700 58.353 -0.653 RESID 26 (I): CB 42.300 42.300 40.771 1.529 RESID 26 (I): H 8.910 8.910 8.735 0.175 RESID 27 (Y): N 129.400 129.400 122.019 7.381 RESID 27 (Y): HA 5.180 5.180 5.488 -0.308 RESID 27 (Y): CA 58.500 58.500 56.354 2.146 RESID 27 (Y): CB 37.100 37.100 40.100 -3.000 RESID 27 (Y): H 9.090 9.090 9.003 0.087 RESID 29 (N): CB 42.700 42.700 39.145 3.555 RESID 30 (P): HA 4.850 4.850 4.320 0.530 RESID 30 (P): C 177.000 177.000 175.419 1.581 RESID 30 (P): CA 64.200 64.200 62.837 1.363 RESID 30 (P): CB 32.700 32.700 31.612 1.088 RESID 31 (V): N 112.100 112.100 119.458 -7.358 RESID 31 (V): HA 4.160 4.160 4.451 -0.291 RESID 31 (V): C 175.000 175.000 175.429 -0.429 RESID 31 (V): CA 62.000 62.000 58.534 3.466 RESID 31 (V): CB 31.500 31.500 34.551 -3.051 RESID 31 (V): H 7.290 7.290 7.997 -0.707 RESID 32 (C): N 126.100 126.100 123.342 2.758 RESID 32 (C): HA 4.360 4.360 4.310 0.050 RESID 32 (C): CA 59.300 59.300 59.914 -0.614 RESID 32 (C): CB 31.200 31.200 27.498 3.702 RESID 32 (C): H 7.780 7.780 8.870 -1.090 RESID 33 (G): C 177.400 177.400 175.745 1.655 RESID 33 (G): CA 47.700 47.700 46.367 1.333 RESID 34 (T): N 123.700 123.700 117.737 5.963 RESID 34 (T): HA 4.250 4.250 3.824 0.426 RESID 34 (T): C 175.600 175.600 176.366 -0.766 RESID 34 (T): CA 67.600 67.600 66.485 1.115 RESID 34 (T): CB 68.700 68.700 68.617 0.083 RESID 34 (T): H 9.110 9.110 7.817 1.293 RESID 35 (S): N 123.600 123.600 117.096 6.504 RESID 35 (S): C 177.900 177.900 176.513 1.387 RESID 35 (S): CA 63.800 63.800 61.994 1.806 RESID 35 (S): CB 63.800 63.800 63.037 0.763 RESID 35 (S): H 9.530 9.530 8.228 1.302 RESID 36 (R): N 113.400 113.400 120.539 -7.139 RESID 36 (R): HA 4.000 4.000 4.123 -0.123 RESID 36 (R): C 179.200 179.200 178.834 0.366 RESID 36 (R): CA 61.300 61.300 58.462 2.838 RESID 36 (R): CB 31.300 31.300 29.735 1.565 RESID 36 (R): H 8.740 8.740 8.272 0.468 RESID 37 (K): N 121.900 121.900 120.821 1.079 RESID 37 (K): HA 4.140 4.140 4.164 -0.024 RESID 37 (K): C 179.400 179.400 178.794 0.606 RESID 37 (K): CA 59.700 59.700 58.999 0.701 RESID 37 (K): CB 32.600 32.600 32.027 0.573 RESID 37 (K): H 7.980 7.980 7.946 0.034 RESID 38 (V): N 120.900 120.900 117.699 3.201 RESID 38 (V): HA 3.620 3.620 3.616 0.004 RESID 38 (V): C 177.300 177.300 177.731 -0.431 RESID 38 (V): CA 67.300 67.300 66.396 0.904 RESID 38 (V): CB 31.900 31.900 31.515 0.385 RESID 38 (V): H 8.670 8.670 7.938 0.732 RESID 39 (L): N 120.200 120.200 120.262 -0.062 RESID 39 (L): C 178.300 178.300 179.498 -1.198 RESID 39 (L): CA 58.600 58.600 57.528 1.072 RESID 39 (L): CB 41.600 41.600 40.369 1.231 RESID 39 (L): H 8.300 8.300 8.350 -0.050 RESID 40 (G): N 103.600 103.600 108.064 -4.464 RESID 40 (G): C 176.600 176.600 176.536 0.064 RESID 40 (G): CA 47.400 47.400 47.218 0.182 RESID 40 (G): H 8.050 8.050 8.052 -0.002 RESID 41 (M): N 122.300 122.300 121.347 0.953 RESID 41 (M): HA 4.030 4.030 4.163 -0.133 RESID 41 (M): C 179.200 179.200 178.828 0.372 RESID 41 (M): CA 59.900 59.900 57.933 1.967 RESID 41 (M): CB 33.600 33.600 31.949 1.651 RESID 41 (M): H 8.310 8.310 7.940 0.370 RESID 42 (I): N 120.600 120.600 120.109 0.491 RESID 42 (I): HA 3.540 3.540 3.573 -0.033 RESID 42 (I): C 177.600 177.600 178.074 -0.474 RESID 42 (I): CA 66.200 66.200 65.362 0.838 RESID 42 (I): CB 39.100 39.100 37.393 1.707 RESID 42 (I): H 8.260 8.260 8.178 0.082 RESID 43 (R): N 117.200 117.200 119.469 -2.269 RESID 43 (R): C 182.100 182.100 179.157 2.943 RESID 43 (R): CA 59.100 59.100 59.593 -0.493 RESID 43 (R): CB 29.400 29.400 30.123 -0.723 RESID 43 (R): H 7.810 7.810 8.304 -0.494 RESID 44 (E): N 122.200 122.200 118.435 3.765 RESID 44 (E): HA 4.050 4.050 4.134 -0.084 RESID 44 (E): C 177.600 177.600 178.402 -0.802 RESID 44 (E): CA 59.100 59.100 58.684 0.416 RESID 44 (E): CB 29.500 29.500 29.252 0.248 RESID 44 (E): H 8.670 8.670 7.901 0.769 RESID 45 (A): N 120.400 120.400 120.068 0.332 RESID 45 (A): HA 4.420 4.420 4.264 0.156 RESID 45 (A): C 177.300 177.300 178.109 -0.809 RESID 45 (A): CA 52.500 52.500 52.484 0.016 RESID 45 (A): CB 18.400 18.400 19.585 -1.185 RESID 45 (A): H 7.430 7.430 7.803 -0.373 RESID 46 (G): N 106.000 106.000 106.788 -0.788 RESID 46 (G): C 173.800 173.800 173.883 -0.083 RESID 46 (G): CA 45.300 45.300 44.916 0.384 RESID 46 (G): H 8.080 8.080 7.858 0.222 RESID 47 (I): N 121.500 121.500 120.229 1.271 RESID 47 (I): HA 4.100 4.100 4.294 -0.194 RESID 47 (I): C 174.100 174.100 174.799 -0.699 RESID 47 (I): CA 59.700 59.700 58.832 0.868 RESID 47 (I): CB 41.100 41.100 39.764 1.337 RESID 47 (I): H 7.180 7.180 7.662 -0.482 RESID 48 (E): N 127.000 127.000 124.245 2.755 RESID 48 (E): HA 5.200 5.200 4.564 0.636 RESID 48 (E): CA 51.300 51.300 52.168 -0.868 RESID 48 (E): CB 29.400 29.400 29.994 -0.594 RESID 48 (E): H 8.440 8.440 8.435 0.005 RESID 49 (P): HA 4.640 4.640 4.556 0.084 RESID 49 (P): C 175.200 175.200 176.056 -0.856 RESID 49 (P): CA 61.900 61.900 62.705 -0.805 RESID 49 (P): CB 32.700 32.700 32.644 0.056 RESID 50 (H): N 119.000 119.000 125.471 -6.471 RESID 50 (H): HA 4.700 4.700 4.631 0.069 RESID 50 (H): C 174.200 174.200 174.771 -0.571 RESID 50 (H): CA 55.400 55.400 54.644 0.756 RESID 50 (H): CB 29.100 29.100 30.198 -1.097 RESID 50 (H): H 9.160 9.160 8.516 0.644 RESID 51 (V): N 128.400 128.400 125.111 3.289 RESID 51 (V): HA 4.240 4.240 4.359 -0.119 RESID 51 (V): C 175.600 175.600 174.938 0.662 RESID 51 (V): CA 62.200 62.200 61.984 0.216 RESID 51 (V): CB 32.200 32.200 30.965 1.235 RESID 51 (V): H 8.760 8.760 8.302 0.458 RESID 52 (I): N 129.400 129.400 128.125 1.275 RESID 52 (I): HA 4.220 4.220 4.475 -0.255 RESID 52 (I): C 176.500 176.500 174.715 1.785 RESID 52 (I): CA 60.300 60.300 60.850 -0.550 RESID 52 (I): CB 38.200 38.200 41.167 -2.967 RESID 52 (I): H 9.000 9.000 8.596 0.404 RESID 53 (E): N 129.900 129.900 127.204 2.696 RESID 53 (E): HA 5.130 5.130 4.601 0.529 RESID 53 (E): C 174.200 174.200 175.138 -0.938 RESID 53 (E): CA 55.900 55.900 55.440 0.460 RESID 53 (E): CB 28.300 28.300 29.634 -1.334 RESID 53 (E): H 9.180 9.180 8.697 0.483 RESID 54 (Y): N 124.200 124.200 125.562 -1.362 RESID 54 (Y): HA 5.200 5.200 4.668 0.532 RESID 54 (Y): C 174.200 174.200 175.574 -1.374 RESID 54 (Y): CA 54.100 54.100 57.429 -3.329 RESID 54 (Y): CB 38.000 38.000 40.194 -2.194 RESID 54 (Y): H 8.460 8.460 8.448 0.012 RESID 55 (M): N 121.900 121.900 123.981 -2.081 RESID 55 (M): H 7.660 7.660 7.486 0.174 RESID 56 (K): C 176.700 176.700 175.630 1.070 RESID 56 (K): CA 56.900 56.900 58.035 -1.135 RESID 56 (K): CB 29.200 29.200 33.033 -3.833 RESID 57 (T): N 114.700 114.700 113.676 1.024 RESID 57 (T): HA 4.720 4.720 4.580 0.140 RESID 57 (T): CB 70.500 70.500 69.049 1.451 RESID 57 (T): H 7.940 7.940 8.074 -0.134 RESID 58 (P): HA 4.700 4.700 4.594 0.106 RESID 58 (P): C 177.400 177.400 175.857 1.543 RESID 58 (P): CA 62.800 62.800 63.216 -0.416 RESID 58 (P): CB 32.600 32.600 32.727 -0.127 RESID 59 (L): N 125.300 125.300 123.669 1.631 RESID 59 (L): HA 4.580 4.580 4.814 -0.234 RESID 59 (L): CB 42.300 42.300 42.653 -0.353 RESID 59 (L): H 8.760 8.760 7.985 0.775 RESID 60 (P): HA 4.510 4.510 4.720 -0.210 RESID 60 (P): C 178.400 178.400 177.641 0.759 RESID 60 (P): CA 62.100 62.100 62.183 -0.083 RESID 60 (P): CB 32.300 32.300 32.687 -0.387 RESID 61 (R): N 125.800 125.800 120.884 4.916 RESID 61 (R): HA 3.700 3.700 3.857 -0.157 RESID 61 (R): C 177.800 177.800 177.726 0.074 RESID 61 (R): CA 60.800 60.800 59.946 0.854 RESID 61 (R): CB 30.400 30.400 29.415 0.985 RESID 61 (R): H 8.980 8.980 8.756 0.224 RESID 62 (D): N 113.300 113.300 119.793 -6.493 RESID 62 (D): HA 4.240 4.240 4.402 -0.162 RESID 62 (D): C 179.100 179.100 178.512 0.588 RESID 62 (D): CA 57.000 57.000 57.046 -0.046 RESID 62 (D): CB 39.700 39.700 40.288 -0.587 RESID 62 (D): H 8.820 8.820 8.699 0.121 RESID 63 (M): N 118.800 118.800 118.041 0.759 RESID 63 (M): HA 4.460 4.460 4.259 0.201 RESID 63 (M): C 177.700 177.700 178.657 -0.957 RESID 63 (M): CA 57.200 57.200 57.380 -0.180 RESID 63 (M): CB 32.500 32.500 32.105 0.395 RESID 63 (M): H 7.340 7.340 7.364 -0.024 RESID 64 (L): N 121.000 121.000 121.545 -0.545 RESID 64 (L): HA 3.960 3.960 4.096 -0.136 RESID 64 (L): C 178.000 178.000 178.733 -0.733 RESID 64 (L): CA 58.300 58.300 58.257 0.043 RESID 64 (L): CB 41.400 41.400 41.971 -0.571 RESID 64 (L): H 7.570 7.570 8.072 -0.502 RESID 65 (V): N 117.200 117.200 119.453 -2.253 RESID 65 (V): HA 3.430 3.430 3.590 -0.160 RESID 65 (V): C 178.500 178.500 177.393 1.107 RESID 65 (V): CA 67.600 67.600 66.766 0.834 RESID 65 (V): CB 32.000 32.000 31.809 0.191 RESID 65 (V): H 8.250 8.250 8.528 -0.278 RESID 66 (E): N 120.200 120.200 119.922 0.278 RESID 66 (E): HA 4.340 4.340 4.087 0.253 RESID 66 (E): C 178.500 178.500 179.085 -0.585 RESID 66 (E): CA 58.700 58.700 59.418 -0.718 RESID 66 (E): CB 29.200 29.200 29.631 -0.431 RESID 66 (E): H 7.510 7.510 7.967 -0.457 RESID 67 (L): N 121.100 121.100 119.510 1.590 RESID 67 (L): HA 3.990 3.990 4.086 -0.096 RESID 67 (L): C 179.400 179.400 178.969 0.431 RESID 67 (L): CA 58.400 58.400 57.815 0.585 RESID 67 (L): CB 41.800 41.800 42.304 -0.504 RESID 67 (L): H 8.480 8.480 7.879 0.601 RESID 68 (L): N 118.500 118.500 117.668 0.832 RESID 68 (L): HA 3.780 3.780 4.216 -0.436 RESID 68 (L): C 179.100 179.100 178.114 0.986 RESID 68 (L): CA 58.700 58.700 58.017 0.683 RESID 68 (L): CB 41.400 41.400 41.417 -0.017 RESID 68 (L): H 8.250 8.250 8.430 -0.180 RESID 69 (R): N 119.200 119.200 118.167 1.033 RESID 69 (R): HA 4.050 4.050 4.285 -0.235 RESID 69 (R): C 180.400 180.400 178.128 2.272 RESID 69 (R): CA 59.500 59.500 58.245 1.255 RESID 69 (R): CB 30.100 30.100 30.013 0.087 RESID 69 (R): H 7.950 7.950 8.147 -0.197 RESID 70 (Q): N 118.500 118.500 117.333 1.167 RESID 70 (Q): HA 4.030 4.030 4.156 -0.126 RESID 70 (Q): C 179.900 179.900 177.916 1.984 RESID 70 (Q): CA 58.900 58.900 57.680 1.220 RESID 70 (Q): CB 29.400 29.400 28.475 0.925 RESID 70 (Q): H 8.450 8.450 7.796 0.654 RESID 71 (M): N 117.500 117.500 119.422 -1.922 RESID 71 (M): HA 4.140 4.140 4.125 0.015 RESID 71 (M): C 175.200 175.200 176.662 -1.462 RESID 71 (M): CA 58.200 58.200 57.974 0.226 RESID 71 (M): CB 36.200 36.200 33.130 3.070 RESID 71 (M): H 8.380 8.380 7.825 0.555 RESID 72 (A): N 120.400 120.400 117.559 2.841 RESID 72 (A): HA 4.030 4.030 4.460 -0.430 RESID 72 (A): C 176.600 176.600 176.866 -0.266 RESID 72 (A): CA 52.800 52.800 52.243 0.556 RESID 72 (A): CB 16.500 16.500 21.265 -4.765 RESID 72 (A): H 8.100 8.100 7.634 0.466 RESID 73 (I): N 108.600 108.600 115.623 -7.023 RESID 73 (I): C 174.700 174.700 174.602 0.098 RESID 73 (I): CA 58.900 58.900 58.841 0.059 RESID 73 (I): CB 41.600 41.600 39.203 2.397 RESID 73 (I): H 7.240 7.240 7.986 -0.746 RESID 74 (S): N 116.500 116.500 117.713 -1.213 RESID 74 (S): HA 4.780 4.780 4.493 0.287 RESID 74 (S): CA 55.900 55.900 58.570 -2.670 RESID 74 (S): CB 63.500 63.500 63.298 0.202 RESID 74 (S): H 8.290 8.290 8.561 -0.271 RESID 75 (P): HA 4.760 4.760 4.357 0.403 RESID 75 (P): C 178.200 178.200 177.888 0.312 RESID 75 (P): CA 65.600 65.600 64.314 1.286 RESID 75 (P): CB 32.100 32.100 31.815 0.285 RESID 76 (R): N 114.400 114.400 118.215 -3.815 RESID 76 (R): C 178.100 178.100 175.811 2.289 RESID 76 (R): CA 60.000 60.000 58.774 1.226 RESID 76 (R): CB 29.400 29.400 29.413 -0.013 RESID 76 (R): H 8.340 8.340 8.497 -0.157 RESID 77 (A): N 119.400 119.400 120.181 -0.781 RESID 77 (A): HA 4.230 4.230 4.657 -0.427 RESID 77 (A): C 178.100 178.100 176.257 1.843 RESID 77 (A): CA 53.800 53.800 50.883 2.917 RESID 77 (A): CB 18.600 18.600 18.974 -0.374 RESID 77 (A): H 7.720 7.720 7.580 0.140 RESID 78 (L): N 119.400 119.400 119.410 -0.010 RESID 78 (L): HA 4.380 4.380 4.589 -0.209 RESID 78 (L): C 174.800 174.800 175.925 -1.125 RESID 78 (L): CA 52.900 52.900 55.684 -2.784 RESID 78 (L): CB 44.100 44.100 43.992 0.108 RESID 78 (L): H 7.610 7.610 7.232 0.378 RESID 79 (L): N 118.700 118.700 121.654 -2.954 RESID 79 (L): HA 4.650 4.650 3.935 0.715 RESID 79 (L): C 178.900 178.900 177.028 1.872 RESID 79 (L): CA 55.100 55.100 55.172 -0.072 RESID 79 (L): CB 44.600 44.600 38.891 5.709 RESID 79 (L): H 7.220 7.220 7.610 -0.390 RESID 80 (R): N 124.000 124.000 125.541 -1.541 RESID 80 (R): HA 4.220 4.220 4.068 0.152 RESID 80 (R): C 174.800 174.800 176.996 -2.196 RESID 80 (R): CA 56.200 56.200 57.101 -0.901 RESID 80 (R): CB 30.700 30.700 31.222 -0.522 RESID 80 (R): H 8.780 8.780 7.823 0.957 RESID 81 (A): N 124.400 124.400 123.571 0.829 RESID 81 (A): HA 2.490 2.490 4.223 -1.733 RESID 81 (A): C 177.600 177.600 178.590 -0.990 RESID 81 (A): CA 52.700 52.700 54.690 -1.990 RESID 81 (A): CB 18.600 18.600 19.041 -0.441 RESID 81 (A): H 7.420 7.420 8.460 -1.040 RESID 82 (K): N 114.500 114.500 117.595 -3.095 RESID 82 (K): HA 4.250 4.250 4.027 0.223 RESID 82 (K): C 177.700 177.700 178.333 -0.633 RESID 82 (K): CA 55.800 55.800 58.328 -2.528 RESID 82 (K): CB 31.400 31.400 31.891 -0.491 RESID 82 (K): H 8.190 8.190 8.493 -0.303 RESID 83 (E): N 118.700 118.700 118.578 0.122 RESID 83 (E): HA 4.200 4.200 4.352 -0.152 RESID 83 (E): CA 55.800 55.800 55.788 0.012 RESID 83 (E): CB 29.300 29.300 27.445 1.855 RESID 83 (E): H 7.120 7.120 7.963 -0.843 RESID 84 (A): HA 4.210 4.210 3.889 0.321 RESID 84 (A): C 180.900 180.900 179.119 1.781 RESID 84 (A): CA 55.700 55.700 55.741 -0.041 RESID 84 (A): CB 17.800 17.800 18.942 -1.142 RESID 85 (R): N 115.800 115.800 119.007 -3.207 RESID 85 (R): HA 4.060 4.060 3.965 0.095 RESID 85 (R): C 178.200 178.200 177.927 0.273 RESID 85 (R): CA 56.900 56.900 58.963 -2.063 RESID 85 (R): CB 29.900 29.900 29.759 0.141 RESID 85 (R): H 9.280 9.280 8.116 1.164 RESID 86 (Y): N 118.300 118.300 119.923 -1.623 RESID 86 (Y): HA 3.840 3.840 4.060 -0.220 RESID 86 (Y): C 176.500 176.500 176.789 -0.289 RESID 86 (Y): CA 61.200 61.200 61.454 -0.254 RESID 86 (Y): CB 38.200 38.200 37.834 0.366 RESID 86 (Y): H 7.270 7.270 8.662 -1.392 RESID 87 (A): N 120.500 120.500 119.676 0.824 RESID 87 (A): HA 4.340 4.340 3.592 0.748 RESID 87 (A): C 181.900 181.900 180.304 1.596 RESID 87 (A): CA 54.400 54.400 53.952 0.448 RESID 87 (A): CB 18.400 18.400 17.921 0.479 RESID 87 (A): H 7.110 7.110 7.701 -0.591 RESID 88 (E): N 119.500 119.500 120.112 -0.612 RESID 88 (E): HA 3.980 3.980 4.013 -0.033 RESID 88 (E): C 178.800 178.800 178.473 0.327 RESID 88 (E): CA 59.300 59.300 58.828 0.472 RESID 88 (E): CB 30.500 30.500 29.561 0.939 RESID 88 (E): H 8.240 8.240 8.042 0.198 RESID 89 (L): N 115.100 115.100 117.214 -2.114 RESID 89 (L): HA 4.280 4.280 4.209 0.071 RESID 89 (L): C 176.900 176.900 177.394 -0.494 RESID 89 (L): CA 54.500 54.500 55.546 -1.046 RESID 89 (L): CB 42.800 42.800 42.346 0.454 RESID 89 (L): H 7.430 7.430 7.910 -0.480 RESID 90 (G): N 108.200 108.200 105.977 2.223 RESID 90 (G): C 176.900 176.900 175.825 1.075 RESID 90 (G): CA 47.000 47.000 45.576 1.424 RESID 90 (G): H 7.690 7.690 7.673 0.017 RESID 91 (L): N 113.000 113.000 119.725 -6.725 RESID 91 (L): HA 3.770 3.770 4.019 -0.249 RESID 91 (L): CA 55.700 55.700 57.397 -1.697 RESID 91 (L): CB 39.300 39.300 41.182 -1.882 RESID 91 (L): H 7.000 7.000 7.379 -0.379 RESID 92 (D): N 117.000 117.000 113.654 3.346 RESID 92 (D): HA 4.440 4.440 4.449 -0.009 RESID 92 (D): C 175.400 175.400 176.439 -1.039 RESID 92 (D): CA 54.800 54.800 54.813 -0.013 RESID 92 (D): CB 40.700 40.700 40.178 0.522 RESID 92 (D): H 8.510 8.510 7.764 0.746 RESID 93 (D): N 120.600 120.600 121.487 -0.887 RESID 93 (D): HA 4.580 4.580 4.614 -0.034 RESID 93 (D): C 176.000 176.000 176.915 -0.915 RESID 93 (D): CA 52.100 52.100 53.469 -1.369 RESID 93 (D): CB 41.500 41.500 40.764 0.736 RESID 93 (D): H 7.000 7.000 7.723 -0.723 RESID 94 (P): HA 4.300 4.300 4.290 0.010 RESID 94 (P): C 178.100 178.100 177.507 0.593 RESID 94 (P): CA 63.800 63.800 64.090 -0.290 RESID 94 (P): CB 32.200 32.200 31.856 0.344 RESID 95 (A): N 121.900 121.900 120.181 1.719 RESID 95 (A): HA 4.270 4.270 4.292 -0.022 RESID 95 (A): C 178.400 178.400 177.472 0.928 RESID 95 (A): CA 52.500 52.500 52.406 0.094 RESID 95 (A): CB 19.200 19.200 18.647 0.553 RESID 95 (A): H 8.610 8.610 8.073 0.537 RESID 96 (L): N 117.600 117.600 119.001 -1.401 RESID 96 (L): HA 4.170 4.170 4.321 -0.151 RESID 96 (L): C 177.600 177.600 176.636 0.964 RESID 96 (L): CA 55.500 55.500 55.233 0.267 RESID 96 (L): CB 42.400 42.400 42.860 -0.460 RESID 96 (L): H 7.010 7.010 7.403 -0.393 RESID 97 (S): N 119.200 119.200 112.549 6.651 RESID 97 (S): HA 4.360 4.360 4.685 -0.325 RESID 97 (S): C 174.400 174.400 174.310 0.090 RESID 97 (S): CA 57.300 57.300 56.864 0.436 RESID 97 (S): CB 64.900 64.900 65.827 -0.927 RESID 97 (S): H 8.620 8.620 8.107 0.513 RESID 98 (D): N 122.000 122.000 123.337 -1.337 RESID 98 (D): HA 4.270 4.270 4.331 -0.061 RESID 98 (D): C 178.100 178.100 178.303 -0.203 RESID 98 (D): CA 57.800 57.800 57.321 0.479 RESID 98 (D): CB 40.100 40.100 40.697 -0.597 RESID 98 (D): H 9.050 9.050 8.835 0.215 RESID 99 (E): N 116.100 116.100 120.646 -4.546 RESID 99 (E): HA 3.790 3.790 4.103 -0.313 RESID 99 (E): C 176.800 176.800 178.981 -2.181 RESID 99 (E): CA 59.900 59.900 59.517 0.383 RESID 99 (E): CB 29.200 29.200 29.121 0.079 RESID 99 (E): H 8.250 8.250 8.740 -0.490 RESID 100 (V): N 118.000 118.000 115.539 2.461 RESID 100 (V): HA 3.810 3.810 3.765 0.045 RESID 100 (V): C 179.200 179.200 178.124 1.076 RESID 100 (V): CA 65.600 65.600 65.480 0.120 RESID 100 (V): CB 31.400 31.400 31.418 -0.018 RESID 100 (V): H 7.290 7.290 7.511 -0.221 RESID 101 (L): N 120.100 120.100 120.891 -0.791 RESID 101 (L): HA 3.950 3.950 4.039 -0.089 RESID 101 (L): CA 58.100 58.100 57.936 0.164 RESID 101 (L): CB 41.500 41.500 40.775 0.725 RESID 101 (L): H 7.610 7.610 7.857 -0.247 RESID 102 (I): N 118.900 118.900 119.990 -1.090 RESID 102 (I): HA 3.420 3.420 3.542 -0.122 RESID 102 (I): C 177.700 177.700 177.613 0.087 RESID 102 (I): CA 66.400 66.400 66.473 -0.073 RESID 102 (I): CB 38.500 38.500 37.605 0.895 RESID 102 (I): H 8.260 8.260 8.609 -0.349 RESID 103 (D): N 118.000 118.000 119.999 -1.999 RESID 103 (D): HA 4.320 4.320 4.244 0.076 RESID 103 (D): C 179.400 179.400 178.121 1.279 RESID 103 (D): CA 57.800 57.800 57.239 0.561 RESID 103 (D): CB 40.100 40.100 40.603 -0.503 RESID 103 (D): H 8.080 8.080 8.025 0.055 RESID 104 (A): N 121.500 121.500 121.559 -0.059 RESID 104 (A): HA 4.070 4.070 4.041 0.029 RESID 104 (A): C 179.900 179.900 179.481 0.419 RESID 104 (A): CA 55.400 55.400 54.988 0.412 RESID 104 (A): CB 17.700 17.700 18.725 -1.025 RESID 104 (A): H 8.210 8.210 7.846 0.364 RESID 105 (M): N 115.800 115.800 119.325 -3.525 RESID 105 (M): HA 3.940 3.940 4.184 -0.244 RESID 105 (M): C 176.700 176.700 178.467 -1.767 RESID 105 (M): CA 59.500 59.500 58.388 1.112 RESID 105 (M): CB 35.400 35.400 32.762 2.638 RESID 105 (M): H 7.520 7.520 7.749 -0.229 RESID 106 (I): N 118.100 118.100 116.239 1.861 RESID 106 (I): HA 4.020 4.020 3.898 0.122 RESID 106 (I): C 178.200 178.200 177.417 0.783 RESID 106 (I): CA 62.000 62.000 62.858 -0.858 RESID 106 (I): CB 36.700 36.700 36.766 -0.066 RESID 106 (I): H 7.730 7.730 8.553 -0.823 RESID 107 (S): N 112.400 112.400 113.404 -1.004 RESID 107 (S): HA 4.340 4.340 4.473 -0.133 RESID 107 (S): C 174.800 174.800 174.910 -0.110 RESID 107 (S): CA 60.400 60.400 59.209 1.191 RESID 107 (S): CB 64.000 64.000 64.251 -0.251 RESID 107 (S): H 8.160 8.160 7.445 0.715 RESID 108 (N): N 116.400 116.400 120.467 -4.067 RESID 108 (N): HA 5.290 5.290 5.007 0.283 RESID 108 (N): CA 51.100 51.100 51.894 -0.794 RESID 108 (N): CB 40.200 40.200 38.801 1.399 RESID 108 (N): H 7.700 7.700 7.731 -0.031 RESID 109 (P): HA 4.770 4.770 4.332 0.438 RESID 109 (P): CA 65.800 65.800 64.846 0.954 RESID 109 (P): CB 32.200 32.200 31.846 0.354 RESID 110 (V): N 119.100 119.100 117.021 2.079 RESID 110 (V): HA 4.050 4.050 3.821 0.229 RESID 110 (V): C 175.200 175.200 176.208 -1.008 RESID 110 (V): CA 64.600 64.600 63.597 1.003 RESID 110 (V): CB 31.200 31.200 31.512 -0.311 RESID 110 (V): H 8.280 8.280 7.869 0.411 RESID 111 (L): N 115.200 115.200 114.089 1.111 RESID 111 (L): CA 55.400 55.400 55.554 -0.154 RESID 111 (L): CB 44.200 44.200 42.026 2.174 RESID 111 (L): H 8.420 8.420 7.278 1.142 RESID 112 (M): N 118.900 118.900 120.012 -1.112 RESID 112 (M): HA 4.060 4.060 4.154 -0.094 RESID 112 (M): CA 56.500 56.500 56.959 -0.459 RESID 112 (M): CB 35.600 35.600 31.752 3.848 RESID 112 (M): H 7.940 7.940 7.611 0.330 RESID 113 (N): N 125.800 125.800 121.556 4.244 RESID 113 (N): HA 4.640 4.640 4.706 -0.066 RESID 113 (N): C 170.700 170.700 176.262 -5.562 RESID 113 (N): CA 52.200 52.200 53.742 -1.542 RESID 113 (N): CB 36.900 36.900 38.875 -1.975 RESID 113 (N): H 9.140 9.140 8.248 0.892 RESID 114 (R): N 113.200 113.200 120.883 -7.683 RESID 114 (R): CA 53.800 53.800 58.766 -4.966 RESID 114 (R): CB 30.800 30.800 29.026 1.774 RESID 114 (R): H 7.970 7.970 8.325 -0.355 RESID 115 (P): HA 4.820 4.820 4.819 0.001 RESID 115 (P): C 175.400 175.400 176.363 -0.963 RESID 115 (P): CA 62.600 62.600 62.666 -0.067 RESID 115 (P): CB 33.400 33.400 31.398 2.002 RESID 116 (V): N 124.500 124.500 126.600 -2.100 RESID 116 (V): HA 5.080 5.080 4.357 0.723 RESID 116 (V): C 174.500 174.500 174.216 0.284 RESID 116 (V): CA 62.500 62.500 61.428 1.072 RESID 116 (V): CB 33.000 33.000 36.028 -3.028 RESID 116 (V): H 7.840 7.840 8.882 -1.042 RESID 117 (V): N 128.000 128.000 125.356 2.644 RESID 117 (V): HA 4.780 4.780 4.411 0.369 RESID 117 (V): CA 61.000 61.000 60.806 0.194 RESID 117 (V): CB 34.800 34.800 34.684 0.116 RESID 117 (V): H 8.670 8.670 8.973 -0.303 RESID 118 (V): N 125.700 125.700 129.123 -3.423 RESID 118 (V): C 175.700 175.700 174.537 1.163 RESID 118 (V): CA 61.200 61.200 61.355 -0.155 RESID 118 (V): CB 35.000 35.000 32.649 2.351 RESID 118 (V): H 9.110 9.110 9.235 -0.125 RESID 119 (T): N 118.500 118.500 118.000 0.500 RESID 119 (T): HA 5.490 5.490 5.022 0.468 RESID 119 (T): CA 58.800 58.800 58.225 0.575 RESID 119 (T): CB 69.800 69.800 70.457 -0.657 RESID 119 (T): H 9.370 9.370 8.857 0.513 RESID 120 (P): HA 4.480 4.480 4.535 -0.055 RESID 120 (P): C 177.800 177.800 176.783 1.017 RESID 120 (P): CA 65.100 65.100 64.311 0.788 RESID 120 (P): CB 32.300 32.300 31.556 0.744 RESID 121 (K): N 113.600 113.600 116.805 -3.205 RESID 121 (K): HA 4.260 4.260 4.470 -0.210 RESID 121 (K): C 176.400 176.400 176.322 0.078 RESID 121 (K): CA 57.200 57.200 55.979 1.221 RESID 121 (K): CB 33.800 33.800 33.690 0.110 RESID 121 (K): H 8.360 8.360 7.762 0.598 RESID 122 (G): N 108.400 108.400 107.695 0.705 RESID 122 (G): C 169.500 169.500 171.397 -1.897 RESID 122 (G): CA 45.100 45.100 45.288 -0.188 RESID 122 (G): H 7.900 7.900 7.538 0.362 RESID 123 (V): N 117.100 117.100 119.640 -2.540 RESID 123 (V): HA 5.460 5.460 5.224 0.236 RESID 123 (V): C 176.100 176.100 174.075 2.025 RESID 123 (V): CA 60.000 60.000 60.116 -0.116 RESID 123 (V): CB 34.800 34.800 35.397 -0.597 RESID 123 (V): H 8.080 8.080 8.293 -0.213 RESID 124 (R): N 122.300 122.300 126.624 -4.324 RESID 124 (R): HA 4.660 4.660 4.578 0.082 RESID 124 (R): C 174.800 174.800 174.118 0.682 RESID 124 (R): CA 54.400 54.400 53.974 0.426 RESID 124 (R): CB 35.900 35.900 34.318 1.582 RESID 124 (R): H 8.510 8.510 8.767 -0.257 RESID 125 (L): N 125.500 125.500 121.993 3.507 RESID 125 (L): HA 4.600 4.600 4.182 0.418 RESID 125 (L): C 176.500 176.500 178.059 -1.559 RESID 125 (L): CA 54.700 54.700 56.843 -2.143 RESID 125 (L): CB 40.900 40.900 41.934 -1.034 RESID 125 (L): H 8.860 8.860 8.661 0.199 RESID 126 (C): N 129.700 129.700 123.486 6.214 RESID 126 (C): HA 4.490 4.490 4.215 0.275 RESID 126 (C): C 172.000 172.000 174.389 -2.389 RESID 126 (C): CA 59.900 59.900 59.712 0.188 RESID 126 (C): CB 27.300 27.300 27.990 -0.690 RESID 126 (C): H 8.540 8.540 8.619 -0.079 RESID 127 (R): N 117.500 117.500 118.331 -0.831 RESID 127 (R): HA 4.190 4.190 4.620 -0.430 RESID 127 (R): CA 53.200 53.200 53.158 0.042 RESID 127 (R): CB 33.400 33.400 32.196 1.204 RESID 127 (R): H 6.930 6.930 7.165 -0.235 RESID 128 (P): C 177.100 177.100 176.950 0.150 RESID 128 (P): CA 63.200 63.200 62.344 0.856 RESID 128 (P): CB 35.300 35.300 32.615 2.685 RESID 129 (A): N 124.000 124.000 120.259 3.741 RESID 129 (A): HA 3.850 3.850 4.052 -0.202 RESID 129 (A): C 177.700 177.700 179.953 -2.253 RESID 129 (A): CA 55.200 55.200 54.963 0.237 RESID 129 (A): CB 19.900 19.900 18.518 1.382 RESID 129 (A): H 9.320 9.320 8.522 0.798 RESID 130 (E): N 111.600 111.600 117.592 -5.992 RESID 130 (E): HA 3.840 3.840 4.068 -0.228 RESID 130 (E): C 178.200 178.200 178.825 -0.625 RESID 130 (E): CA 60.500 60.500 59.714 0.786 RESID 130 (E): CB 28.100 28.100 29.305 -1.205 RESID 130 (E): H 9.490 9.490 8.944 0.546 RESID 131 (T): N 116.100 116.100 114.950 1.150 RESID 131 (T): HA 4.040 4.040 4.072 -0.032 RESID 131 (T): C 175.800 175.800 176.474 -0.674 RESID 131 (T): CA 65.600 65.600 65.364 0.236 RESID 131 (T): CB 69.800 69.800 68.959 0.841 RESID 131 (T): H 7.940 7.940 7.648 0.292 RESID 132 (V): N 119.200 119.200 122.346 -3.146 RESID 132 (V): HA 3.880 3.880 3.702 0.178 RESID 132 (V): C 176.500 176.500 177.005 -0.505 RESID 132 (V): CA 64.100 64.100 66.246 -2.147 RESID 132 (V): CB 32.400 32.400 31.974 0.426 RESID 132 (V): H 8.130 8.130 7.707 0.423 RESID 133 (Q): N 118.500 118.500 117.972 0.528 RESID 133 (Q): HA 3.850 3.850 4.128 -0.278 RESID 133 (Q): C 178.500 178.500 177.409 1.091 RESID 133 (Q): CA 58.800 58.800 58.254 0.546 RESID 133 (Q): CB 28.000 28.000 28.380 -0.380 RESID 133 (Q): H 7.690 7.690 8.085 -0.395 RESID 134 (E): N 115.200 115.200 119.540 -4.340 RESID 134 (E): HA 4.140 4.140 4.186 -0.046 RESID 134 (E): C 177.000 177.000 178.108 -1.108 RESID 134 (E): CA 57.800 57.800 57.801 -0.001 RESID 134 (E): CB 29.900 29.900 30.052 -0.152 RESID 134 (E): H 7.620 7.620 7.769 -0.149 RESID 135 (L): N 115.600 115.600 119.815 -4.215 RESID 135 (L): HA 4.220 4.220 4.251 -0.031 RESID 135 (L): C 176.100 176.100 177.008 -0.908 RESID 135 (L): CA 53.800 53.800 56.709 -2.909 RESID 135 (L): CB 43.300 43.300 42.815 0.485 RESID 135 (L): H 7.740 7.740 7.833 -0.093 N HA C CA CB H RESID 10 (G): 0.261 ----- 1.859 0.669 ----- -0.333 RESID 11 (T): -0.010 -0.470 ----- 0.406 -0.201 -0.441 RESID 12 (L): -0.599 -0.256 2.682 1.393 -2.130 0.095 RESID 13 (E): -1.244 -0.286 0.795 1.035 -0.397 -0.127 RESID 14 (A): -0.246 -0.090 1.912 1.272 -1.052 0.064 RESID 15 (Q): -2.494 -0.467 1.337 0.437 1.250 -0.167 RESID 16 (T): 2.952 0.027 0.938 0.943 -0.192 0.354 RESID 17 (Q): 0.580 ----- 0.561 -1.170 0.899 -0.067 RESID 18 (G): -3.058 ----- ----- 0.012 ----- 0.068 RESID 19 (P): ----- -0.049 0.209 1.183 0.308 ----- RESID 20 (G): 1.893 ----- -0.758 0.610 ----- 0.613 RESID 21 (S): -1.532 -0.117 -0.013 0.983 0.531 -0.359 RESID 22 (M): 1.470 0.020 -0.651 -1.040 0.587 0.751 RESID 23 (D): 0.865 -0.205 ----- 0.929 -0.368 -0.527 RESID 24 (V): 5.940 0.318 0.390 0.525 1.317 0.563 RESID 25 (T): 1.383 0.545 -1.003 0.974 1.455 0.612 RESID 26 (I): -0.914 0.567 -1.951 -0.653 1.529 0.175 RESID 27 (Y): 7.381 -0.308 ----- 2.146 -3.000 0.087 RESID 29 (N): ----- ----- ----- ----- 3.555 ----- RESID 30 (P): ----- 0.530 1.581 1.363 1.088 ----- RESID 31 (V): -7.358 -0.291 -0.429 3.466 -3.051 -0.707 RESID 32 (C): 2.758 0.050 ----- -0.614 3.702 -1.090 RESID 33 (G): ----- ----- 1.655 1.333 ----- ----- RESID 34 (T): 5.963 0.426 -0.766 1.115 0.083 1.293 RESID 35 (S): 6.504 ----- 1.387 1.806 0.763 1.302 RESID 36 (R): -7.139 -0.123 0.366 2.838 1.565 0.468 RESID 37 (K): 1.079 -0.024 0.606 0.701 0.573 0.034 RESID 38 (V): 3.201 0.004 -0.431 0.904 0.385 0.732 RESID 39 (L): -0.062 ----- -1.198 1.072 1.231 -0.050 RESID 40 (G): -4.464 ----- 0.064 0.182 ----- -0.002 RESID 41 (M): 0.953 -0.133 0.372 1.967 1.651 0.370 RESID 42 (I): 0.491 -0.033 -0.474 0.838 1.707 0.082 RESID 43 (R): -2.269 ----- 2.943 -0.493 -0.723 -0.494 RESID 44 (E): 3.765 -0.084 -0.802 0.416 0.248 0.769 RESID 45 (A): 0.332 0.156 -0.809 0.016 -1.185 -0.373 RESID 46 (G): -0.788 ----- -0.083 0.384 ----- 0.222 RESID 47 (I): 1.271 -0.194 -0.699 0.868 1.337 -0.482 RESID 48 (E): 2.755 0.636 ----- -0.868 -0.594 0.005 RESID 49 (P): ----- 0.084 -0.856 -0.805 0.056 ----- RESID 50 (H): -6.471 0.069 -0.571 0.756 -1.097 0.644 RESID 51 (V): 3.289 -0.119 0.662 0.216 1.235 0.458 RESID 52 (I): 1.275 -0.255 1.785 -0.550 -2.967 0.404 RESID 53 (E): 2.696 0.529 -0.938 0.460 -1.334 0.483 RESID 54 (Y): -1.362 0.532 -1.374 -3.329 -2.194 0.012 RESID 55 (M): -2.081 ----- ----- ----- ----- 0.174 RESID 56 (K): ----- ----- 1.070 -1.135 -3.833 ----- RESID 57 (T): 1.024 0.140 ----- ----- 1.451 -0.134 RESID 58 (P): ----- 0.106 1.543 -0.416 -0.127 ----- RESID 59 (L): 1.631 -0.234 ----- ----- -0.353 0.775 RESID 60 (P): ----- -0.210 0.759 -0.083 -0.387 ----- RESID 61 (R): 4.916 -0.157 0.074 0.854 0.985 0.224 RESID 62 (D): -6.493 -0.162 0.588 -0.046 -0.587 0.121 RESID 63 (M): 0.759 0.201 -0.957 -0.180 0.395 -0.024 RESID 64 (L): -0.545 -0.136 -0.733 0.043 -0.571 -0.502 RESID 65 (V): -2.253 -0.160 1.107 0.834 0.191 -0.278 RESID 66 (E): 0.278 0.253 -0.585 -0.718 -0.431 -0.457 RESID 67 (L): 1.590 -0.096 0.431 0.585 -0.504 0.601 RESID 68 (L): 0.832 -0.436 0.986 0.683 -0.017 -0.180 RESID 69 (R): 1.033 -0.235 2.272 1.255 0.087 -0.197 RESID 70 (Q): 1.167 -0.126 1.984 1.220 0.925 0.654 RESID 71 (M): -1.922 0.015 -1.462 0.226 3.070 0.555 RESID 72 (A): 2.841 -0.430 -0.266 0.556 -4.765 0.466 RESID 73 (I): -7.023 ----- 0.098 0.059 2.397 -0.746 RESID 74 (S): -1.213 0.287 ----- -2.670 0.202 -0.271 RESID 75 (P): ----- 0.403 0.312 1.286 0.285 ----- RESID 76 (R): -3.815 ----- 2.289 1.226 -0.013 -0.157 RESID 77 (A): -0.781 -0.427 1.843 2.917 -0.374 0.140 RESID 78 (L): -0.010 -0.209 -1.125 -2.784 0.108 0.378 RESID 79 (L): -2.954 0.715 1.872 -0.072 5.709 -0.390 RESID 80 (R): -1.541 0.152 -2.196 -0.901 -0.522 0.957 RESID 81 (A): 0.829 -1.733 -0.990 -1.990 -0.441 -1.040 RESID 82 (K): -3.095 0.223 -0.633 -2.528 -0.491 -0.303 RESID 83 (E): 0.122 -0.152 ----- 0.012 1.855 -0.843 RESID 84 (A): ----- 0.321 1.781 -0.041 -1.142 ----- RESID 85 (R): -3.207 0.095 0.273 -2.063 0.141 1.164 RESID 86 (Y): -1.623 -0.220 -0.289 -0.254 0.366 -1.392 RESID 87 (A): 0.824 0.748 1.596 0.448 0.479 -0.591 RESID 88 (E): -0.612 -0.033 0.327 0.472 0.939 0.198 RESID 89 (L): -2.114 0.071 -0.494 -1.046 0.454 -0.480 RESID 90 (G): 2.223 ----- 1.075 1.424 ----- 0.017 RESID 91 (L): -6.725 -0.249 ----- -1.697 -1.882 -0.379 RESID 92 (D): 3.346 -0.009 -1.039 -0.013 0.522 0.746 RESID 93 (D): -0.887 -0.034 -0.915 -1.369 0.736 -0.723 RESID 94 (P): ----- 0.010 0.593 -0.290 0.344 ----- RESID 95 (A): 1.719 -0.022 0.928 0.094 0.553 0.537 RESID 96 (L): -1.401 -0.151 0.964 0.267 -0.460 -0.393 RESID 97 (S): 6.651 -0.325 0.090 0.436 -0.927 0.513 RESID 98 (D): -1.337 -0.061 -0.203 0.479 -0.597 0.215 RESID 99 (E): -4.546 -0.313 -2.181 0.383 0.079 -0.490 RESID 100 (V): 2.461 0.045 1.076 0.120 -0.018 -0.221 RESID 101 (L): -0.791 -0.089 ----- 0.164 0.725 -0.247 RESID 102 (I): -1.090 -0.122 0.087 -0.073 0.895 -0.349 RESID 103 (D): -1.999 0.076 1.279 0.561 -0.503 0.055 RESID 104 (A): -0.059 0.029 0.419 0.412 -1.025 0.364 RESID 105 (M): -3.525 -0.244 -1.767 1.112 2.638 -0.229 RESID 106 (I): 1.861 0.122 0.783 -0.858 -0.066 -0.823 RESID 107 (S): -1.004 -0.133 -0.110 1.191 -0.251 0.715 RESID 108 (N): -4.067 0.283 ----- -0.794 1.399 -0.031 RESID 109 (P): ----- 0.438 ----- 0.954 0.354 ----- RESID 110 (V): 2.079 0.229 -1.008 1.003 -0.311 0.411 RESID 111 (L): 1.111 ----- ----- -0.154 2.174 1.142 RESID 112 (M): -1.112 -0.094 ----- -0.459 3.848 0.330 RESID 113 (N): 4.244 -0.066 -5.562 -1.542 -1.975 0.892 RESID 114 (R): -7.683 ----- ----- -4.966 1.774 -0.355 RESID 115 (P): ----- 0.001 -0.963 -0.067 2.002 ----- RESID 116 (V): -2.100 0.723 0.284 1.072 -3.028 -1.042 RESID 117 (V): 2.644 0.369 ----- 0.194 0.116 -0.303 RESID 118 (V): -3.423 ----- 1.163 -0.155 2.351 -0.125 RESID 119 (T): 0.500 0.468 ----- 0.575 -0.657 0.513 RESID 120 (P): ----- -0.055 1.017 0.788 0.744 ----- RESID 121 (K): -3.205 -0.210 0.078 1.221 0.110 0.598 RESID 122 (G): 0.705 ----- -1.897 -0.188 ----- 0.362 RESID 123 (V): -2.540 0.236 2.025 -0.116 -0.597 -0.213 RESID 124 (R): -4.324 0.082 0.682 0.426 1.582 -0.257 RESID 125 (L): 3.507 0.418 -1.559 -2.143 -1.034 0.199 RESID 126 (C): 6.214 0.275 -2.389 0.188 -0.690 -0.079 RESID 127 (R): -0.831 -0.430 ----- 0.042 1.204 -0.235 RESID 128 (P): ----- ----- 0.150 0.856 2.685 ----- RESID 129 (A): 3.741 -0.202 -2.253 0.237 1.382 0.798 RESID 130 (E): -5.992 -0.228 -0.625 0.786 -1.205 0.546 RESID 131 (T): 1.150 -0.032 -0.674 0.236 0.841 0.292 RESID 132 (V): -3.146 0.178 -0.505 -2.147 0.426 0.423 RESID 133 (Q): 0.528 -0.278 1.091 0.546 -0.380 -0.395 RESID 134 (E): -4.340 -0.046 -1.108 -0.001 -0.152 -0.149 RESID 135 (L): -4.215 -0.031 -0.908 -2.909 0.485 -0.093 DATA CS_STAT_INFO N RMS: 3.190 ppm Count: 110 Average Difference: 0.273 +/- 3.193 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 118 Average Difference: -0.026 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 1.327 ppm Count: 104 Average Difference: -0.101 +/- 1.329 ppm DATA CS_STAT_INFO CA RMS: 1.233 ppm Count: 122 Average Difference: -0.140 +/- 1.231 ppm DATA CS_STAT_INFO CB RMS: 1.548 ppm Count: 117 Average Difference: -0.203 +/- 1.542 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 110 Average Difference: -0.058 +/- 0.530 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 9 (M): C 176.700 176.700 175.054 1.646 RESID 9 (M): CA 55.600 55.600 54.943 0.657 RESID 9 (M): CB 32.700 32.700 35.773 -3.073 RESID 10 (G): N 109.800 109.800 109.706 0.094 RESID 10 (G): C 174.400 174.400 172.648 1.752 RESID 10 (G): CA 45.300 45.300 45.802 -0.502 RESID 10 (G): H 8.480 8.480 8.770 -0.290 RESID 11 (T): N 113.500 113.500 112.473 1.027 RESID 11 (T): HA 4.330 4.330 4.666 -0.336 RESID 11 (T): CA 62.100 62.100 61.062 1.038 RESID 11 (T): CB 69.900 69.900 69.920 -0.020 RESID 11 (T): H 8.080 8.080 8.034 0.046 RESID 12 (L): N 123.900 123.900 119.365 4.535 RESID 12 (L): HA 4.310 4.310 4.830 -0.520 RESID 12 (L): C 177.700 177.700 175.895 1.805 RESID 12 (L): CA 55.800 55.800 54.062 1.738 RESID 12 (L): CB 42.200 42.200 42.824 -0.624 RESID 12 (L): H 8.390 8.390 7.731 0.659 RESID 13 (E): N 121.300 121.300 118.416 2.884 RESID 13 (E): HA 4.200 4.200 4.485 -0.285 RESID 13 (E): C 176.500 176.500 175.363 1.137 RESID 13 (E): CA 57.100 57.100 55.037 2.063 RESID 13 (E): CB 29.900 29.900 30.655 -0.756 RESID 13 (E): H 8.430 8.430 8.229 0.201 RESID 14 (A): N 124.100 124.100 120.869 3.231 RESID 14 (A): HA 4.270 4.270 4.540 -0.270 RESID 14 (A): C 177.900 177.900 175.419 2.481 RESID 14 (A): CA 52.800 52.800 51.750 1.050 RESID 14 (A): CB 19.200 19.200 20.848 -1.648 RESID 14 (A): H 8.270 8.270 8.327 -0.057 RESID 15 (Q): N 118.900 118.900 117.971 0.929 RESID 15 (Q): HA 4.240 4.240 4.507 -0.267 RESID 15 (Q): C 176.500 176.500 174.843 1.657 RESID 15 (Q): CA 55.800 55.800 55.584 0.216 RESID 15 (Q): CB 29.400 29.400 31.362 -1.962 RESID 15 (Q): H 8.360 8.360 8.408 -0.048 RESID 16 (T): N 114.900 114.900 113.560 1.340 RESID 16 (T): HA 4.360 4.360 4.613 -0.253 RESID 16 (T): C 174.600 174.600 174.406 0.194 RESID 16 (T): CA 61.900 61.900 60.315 1.585 RESID 16 (T): CB 69.800 69.800 70.254 -0.454 RESID 16 (T): H 8.190 8.190 8.290 -0.100 RESID 17 (Q): N 122.100 122.100 119.822 2.278 RESID 17 (Q): C 176.100 176.100 177.203 -1.103 RESID 17 (Q): CA 55.700 55.700 56.634 -0.934 RESID 17 (Q): CB 29.700 29.700 28.903 0.797 RESID 17 (Q): H 8.440 8.440 8.520 -0.080 RESID 18 (G): N 110.100 110.100 108.048 2.052 RESID 18 (G): CA 44.700 44.700 44.515 0.185 RESID 18 (G): H 8.370 8.370 8.375 -0.005 RESID 19 (P): HA 4.440 4.440 4.349 0.091 RESID 19 (P): C 177.700 177.700 176.556 1.144 RESID 19 (P): CA 63.700 63.700 63.033 0.667 RESID 19 (P): CB 32.400 32.400 30.593 1.806 RESID 20 (G): N 109.200 109.200 112.411 -3.211 RESID 20 (G): C 174.400 174.400 174.008 0.392 RESID 20 (G): CA 45.400 45.400 44.755 0.645 RESID 20 (G): H 8.620 8.620 8.132 0.488 RESID 21 (S): N 115.000 115.000 113.331 1.669 RESID 21 (S): HA 4.420 4.420 4.195 0.225 RESID 21 (S): C 174.600 174.600 174.160 0.440 RESID 21 (S): CA 58.600 58.600 58.945 -0.345 RESID 21 (S): CB 64.100 64.100 60.881 3.219 RESID 21 (S): H 8.180 8.180 8.347 -0.167 RESID 22 (M): N 121.500 121.500 118.199 3.301 RESID 22 (M): HA 4.440 4.440 4.309 0.131 RESID 22 (M): C 175.100 175.100 174.545 0.555 RESID 22 (M): CA 55.600 55.600 57.280 -1.680 RESID 22 (M): CB 33.600 33.600 33.073 0.527 RESID 22 (M): H 8.340 8.340 7.830 0.510 RESID 23 (D): N 123.000 123.000 122.122 0.878 RESID 23 (D): HA 4.610 4.610 4.862 -0.252 RESID 23 (D): CA 54.800 54.800 53.816 0.984 RESID 23 (D): CB 41.700 41.700 41.741 -0.041 RESID 23 (D): H 8.170 8.170 8.498 -0.328 RESID 24 (V): N 123.200 123.200 119.624 3.576 RESID 24 (V): HA 5.040 5.040 4.693 0.347 RESID 24 (V): C 174.900 174.900 174.489 0.411 RESID 24 (V): CA 60.900 60.900 60.557 0.343 RESID 24 (V): CB 35.100 35.100 34.900 0.200 RESID 24 (V): H 8.210 8.210 7.775 0.435 RESID 25 (T): N 124.200 124.200 122.409 1.791 RESID 25 (T): HA 5.310 5.310 5.088 0.222 RESID 25 (T): C 172.300 172.300 172.804 -0.504 RESID 25 (T): CA 61.800 61.800 61.322 0.478 RESID 25 (T): CB 71.600 71.600 71.367 0.233 RESID 25 (T): H 9.170 9.170 8.718 0.452 RESID 26 (I): N 122.500 122.500 124.008 -1.508 RESID 26 (I): HA 5.270 5.270 4.301 0.969 RESID 26 (I): C 172.200 172.200 174.070 -1.870 RESID 26 (I): CA 57.700 57.700 59.351 -1.651 RESID 26 (I): CB 42.300 42.300 41.178 1.122 RESID 26 (I): H 8.910 8.910 8.987 -0.077 RESID 27 (Y): N 129.400 129.400 127.095 2.305 RESID 27 (Y): HA 5.180 5.180 5.841 -0.661 RESID 27 (Y): CA 58.500 58.500 55.414 3.086 RESID 27 (Y): CB 37.100 37.100 38.347 -1.247 RESID 27 (Y): H 9.090 9.090 8.844 0.246 RESID 29 (N): CB 42.700 42.700 39.886 2.814 RESID 30 (P): HA 4.850 4.850 4.161 0.689 RESID 30 (P): C 177.000 177.000 175.525 1.475 RESID 30 (P): CA 64.200 64.200 62.917 1.283 RESID 30 (P): CB 32.700 32.700 30.336 2.364 RESID 31 (V): N 112.100 112.100 122.974 -10.874 RESID 31 (V): HA 4.160 4.160 4.283 -0.123 RESID 31 (V): C 175.000 175.000 174.838 0.162 RESID 31 (V): CA 62.000 62.000 59.111 2.889 RESID 31 (V): CB 31.500 31.500 33.651 -2.151 RESID 31 (V): H 7.290 7.290 8.112 -0.822 RESID 32 (C): N 126.100 126.100 126.809 -0.709 RESID 32 (C): HA 4.360 4.360 4.217 0.143 RESID 32 (C): CA 59.300 59.300 61.224 -1.923 RESID 32 (C): CB 31.200 31.200 28.471 2.729 RESID 32 (C): H 7.780 7.780 8.918 -1.138 RESID 33 (G): C 177.400 177.400 175.856 1.544 RESID 33 (G): CA 47.700 47.700 46.916 0.784 RESID 34 (T): N 123.700 123.700 119.621 4.079 RESID 34 (T): HA 4.250 4.250 3.991 0.259 RESID 34 (T): C 175.600 175.600 176.229 -0.629 RESID 34 (T): CA 67.600 67.600 66.502 1.098 RESID 34 (T): CB 68.700 68.700 68.379 0.321 RESID 34 (T): H 9.110 9.110 8.033 1.077 RESID 35 (S): N 123.600 123.600 117.472 6.128 RESID 35 (S): C 177.900 177.900 176.744 1.156 RESID 35 (S): CA 63.800 63.800 61.493 2.307 RESID 35 (S): CB 63.800 63.800 62.996 0.804 RESID 35 (S): H 9.530 9.530 8.271 1.259 RESID 36 (R): N 113.400 113.400 120.464 -7.064 RESID 36 (R): HA 4.000 4.000 4.146 -0.146 RESID 36 (R): C 179.200 179.200 178.674 0.526 RESID 36 (R): CA 61.300 61.300 58.536 2.764 RESID 36 (R): CB 31.300 31.300 29.845 1.455 RESID 36 (R): H 8.740 8.740 8.395 0.345 RESID 37 (K): N 121.900 121.900 120.961 0.939 RESID 37 (K): HA 4.140 4.140 4.130 0.010 RESID 37 (K): C 179.400 179.400 178.753 0.647 RESID 37 (K): CA 59.700 59.700 59.026 0.674 RESID 37 (K): CB 32.600 32.600 31.836 0.764 RESID 37 (K): H 7.980 7.980 7.938 0.042 RESID 38 (V): N 120.900 120.900 120.035 0.865 RESID 38 (V): HA 3.620 3.620 3.609 0.011 RESID 38 (V): C 177.300 177.300 177.365 -0.065 RESID 38 (V): CA 67.300 67.300 66.230 1.070 RESID 38 (V): CB 31.900 31.900 31.725 0.175 RESID 38 (V): H 8.670 8.670 7.957 0.713 RESID 39 (L): N 120.200 120.200 120.072 0.128 RESID 39 (L): C 178.300 178.300 179.158 -0.858 RESID 39 (L): CA 58.600 58.600 57.791 0.809 RESID 39 (L): CB 41.600 41.600 41.407 0.192 RESID 39 (L): H 8.300 8.300 8.316 -0.016 RESID 40 (G): N 103.600 103.600 107.531 -3.931 RESID 40 (G): C 176.600 176.600 176.442 0.158 RESID 40 (G): CA 47.400 47.400 47.172 0.228 RESID 40 (G): H 8.050 8.050 8.454 -0.404 RESID 41 (M): N 122.300 122.300 121.764 0.536 RESID 41 (M): HA 4.030 4.030 4.182 -0.152 RESID 41 (M): C 179.200 179.200 179.082 0.118 RESID 41 (M): CA 59.900 59.900 57.755 2.145 RESID 41 (M): CB 33.600 33.600 31.886 1.714 RESID 41 (M): H 8.310 8.310 7.948 0.362 RESID 42 (I): N 120.600 120.600 119.628 0.972 RESID 42 (I): HA 3.540 3.540 3.557 -0.017 RESID 42 (I): C 177.600 177.600 178.011 -0.411 RESID 42 (I): CA 66.200 66.200 65.246 0.954 RESID 42 (I): CB 39.100 39.100 37.319 1.781 RESID 42 (I): H 8.260 8.260 8.175 0.085 RESID 43 (R): N 117.200 117.200 119.335 -2.135 RESID 43 (R): C 182.100 182.100 179.070 3.030 RESID 43 (R): CA 59.100 59.100 59.284 -0.184 RESID 43 (R): CB 29.400 29.400 30.179 -0.779 RESID 43 (R): H 7.810 7.810 8.226 -0.416 RESID 44 (E): N 122.200 122.200 117.660 4.540 RESID 44 (E): HA 4.050 4.050 4.154 -0.104 RESID 44 (E): C 177.600 177.600 177.585 0.015 RESID 44 (E): CA 59.100 59.100 58.094 1.006 RESID 44 (E): CB 29.500 29.500 29.522 -0.022 RESID 44 (E): H 8.670 8.670 8.001 0.669 RESID 45 (A): N 120.400 120.400 120.468 -0.068 RESID 45 (A): HA 4.420 4.420 4.177 0.243 RESID 45 (A): C 177.300 177.300 177.972 -0.672 RESID 45 (A): CA 52.500 52.500 53.126 -0.626 RESID 45 (A): CB 18.400 18.400 19.537 -1.137 RESID 45 (A): H 7.430 7.430 7.791 -0.361 RESID 46 (G): N 106.000 106.000 105.196 0.804 RESID 46 (G): C 173.800 173.800 172.920 0.880 RESID 46 (G): CA 45.300 45.300 44.719 0.581 RESID 46 (G): H 8.080 8.080 7.755 0.325 RESID 47 (I): N 121.500 121.500 117.880 3.620 RESID 47 (I): HA 4.100 4.100 4.439 -0.339 RESID 47 (I): C 174.100 174.100 173.566 0.534 RESID 47 (I): CA 59.700 59.700 60.356 -0.656 RESID 47 (I): CB 41.100 41.100 42.156 -1.056 RESID 47 (I): H 7.180 7.180 7.512 -0.332 RESID 48 (E): N 127.000 127.000 125.476 1.524 RESID 48 (E): HA 5.200 5.200 4.761 0.439 RESID 48 (E): CA 51.300 51.300 52.385 -1.085 RESID 48 (E): CB 29.400 29.400 31.005 -1.605 RESID 48 (E): H 8.440 8.440 8.764 -0.324 RESID 49 (P): HA 4.640 4.640 4.738 -0.098 RESID 49 (P): C 175.200 175.200 175.882 -0.682 RESID 49 (P): CA 61.900 61.900 62.625 -0.725 RESID 49 (P): CB 32.700 32.700 32.690 0.010 RESID 50 (H): N 119.000 119.000 119.191 -0.191 RESID 50 (H): HA 4.700 4.700 4.865 -0.165 RESID 50 (H): C 174.200 174.200 174.479 -0.279 RESID 50 (H): CA 55.400 55.400 54.748 0.652 RESID 50 (H): CB 29.100 29.100 32.382 -3.282 RESID 50 (H): H 9.160 9.160 8.553 0.607 RESID 51 (V): N 128.400 128.400 122.428 5.972 RESID 51 (V): HA 4.240 4.240 4.693 -0.453 RESID 51 (V): C 175.600 175.600 174.481 1.119 RESID 51 (V): CA 62.200 62.200 61.149 1.051 RESID 51 (V): CB 32.200 32.200 32.431 -0.231 RESID 51 (V): H 8.760 8.760 8.039 0.721 RESID 52 (I): N 129.400 129.400 127.922 1.478 RESID 52 (I): HA 4.220 4.220 4.497 -0.277 RESID 52 (I): C 176.500 176.500 174.952 1.548 RESID 52 (I): CA 60.300 60.300 60.467 -0.167 RESID 52 (I): CB 38.200 38.200 41.262 -3.062 RESID 52 (I): H 9.000 9.000 9.049 -0.049 RESID 53 (E): N 129.900 129.900 128.213 1.687 RESID 53 (E): HA 5.130 5.130 4.779 0.351 RESID 53 (E): C 174.200 174.200 175.436 -1.236 RESID 53 (E): CA 55.900 55.900 55.275 0.625 RESID 53 (E): CB 28.300 28.300 29.652 -1.352 RESID 53 (E): H 9.180 9.180 8.708 0.472 RESID 54 (Y): N 124.200 124.200 127.619 -3.419 RESID 54 (Y): HA 5.200 5.200 4.514 0.686 RESID 54 (Y): C 174.200 174.200 175.830 -1.630 RESID 54 (Y): CA 54.100 54.100 58.173 -4.073 RESID 54 (Y): CB 38.000 38.000 39.432 -1.432 RESID 54 (Y): H 8.460 8.460 8.184 0.276 RESID 55 (M): N 121.900 121.900 123.234 -1.334 RESID 55 (M): H 7.660 7.660 7.653 0.007 RESID 56 (K): C 176.700 176.700 175.555 1.145 RESID 56 (K): CA 56.900 56.900 57.069 -0.169 RESID 56 (K): CB 29.200 29.200 31.477 -2.277 RESID 57 (T): N 114.700 114.700 118.669 -3.969 RESID 57 (T): HA 4.720 4.720 4.751 -0.031 RESID 57 (T): CB 70.500 70.500 69.377 1.123 RESID 57 (T): H 7.940 7.940 8.066 -0.126 RESID 58 (P): HA 4.700 4.700 4.608 0.092 RESID 58 (P): C 177.400 177.400 175.833 1.567 RESID 58 (P): CA 62.800 62.800 63.020 -0.220 RESID 58 (P): CB 32.600 32.600 31.680 0.920 RESID 59 (L): N 125.300 125.300 122.002 3.298 RESID 59 (L): HA 4.580 4.580 4.984 -0.404 RESID 59 (L): CB 42.300 42.300 41.567 0.733 RESID 59 (L): H 8.760 8.760 7.954 0.806 RESID 60 (P): HA 4.510 4.510 4.592 -0.082 RESID 60 (P): C 178.400 178.400 178.192 0.208 RESID 60 (P): CA 62.100 62.100 62.154 -0.054 RESID 60 (P): CB 32.300 32.300 33.102 -0.802 RESID 61 (R): N 125.800 125.800 120.514 5.286 RESID 61 (R): HA 3.700 3.700 3.875 -0.175 RESID 61 (R): C 177.800 177.800 177.756 0.044 RESID 61 (R): CA 60.800 60.800 59.958 0.842 RESID 61 (R): CB 30.400 30.400 29.216 1.184 RESID 61 (R): H 8.980 8.980 8.738 0.242 RESID 62 (D): N 113.300 113.300 118.977 -5.677 RESID 62 (D): HA 4.240 4.240 4.349 -0.109 RESID 62 (D): C 179.100 179.100 178.450 0.650 RESID 62 (D): CA 57.000 57.000 58.197 -1.197 RESID 62 (D): CB 39.700 39.700 40.226 -0.526 RESID 62 (D): H 8.820 8.820 8.704 0.116 RESID 63 (M): N 118.800 118.800 118.217 0.583 RESID 63 (M): HA 4.460 4.460 4.300 0.160 RESID 63 (M): C 177.700 177.700 178.792 -1.092 RESID 63 (M): CA 57.200 57.200 57.443 -0.243 RESID 63 (M): CB 32.500 32.500 32.287 0.213 RESID 63 (M): H 7.340 7.340 7.361 -0.021 RESID 64 (L): N 121.000 121.000 121.476 -0.476 RESID 64 (L): HA 3.960 3.960 4.124 -0.164 RESID 64 (L): C 178.000 178.000 178.974 -0.974 RESID 64 (L): CA 58.300 58.300 58.092 0.208 RESID 64 (L): CB 41.400 41.400 41.475 -0.075 RESID 64 (L): H 7.570 7.570 8.044 -0.474 RESID 65 (V): N 117.200 117.200 119.719 -2.519 RESID 65 (V): HA 3.430 3.430 3.668 -0.238 RESID 65 (V): C 178.500 178.500 177.222 1.278 RESID 65 (V): CA 67.600 67.600 66.472 1.128 RESID 65 (V): CB 32.000 32.000 32.014 -0.014 RESID 65 (V): H 8.250 8.250 8.651 -0.401 RESID 66 (E): N 120.200 120.200 120.410 -0.210 RESID 66 (E): HA 4.340 4.340 4.060 0.280 RESID 66 (E): C 178.500 178.500 178.994 -0.494 RESID 66 (E): CA 58.700 58.700 59.686 -0.986 RESID 66 (E): CB 29.200 29.200 29.609 -0.409 RESID 66 (E): H 7.510 7.510 7.987 -0.477 RESID 67 (L): N 121.100 121.100 119.457 1.643 RESID 67 (L): HA 3.990 3.990 4.123 -0.133 RESID 67 (L): C 179.400 179.400 178.879 0.521 RESID 67 (L): CA 58.400 58.400 58.130 0.270 RESID 67 (L): CB 41.800 41.800 42.068 -0.268 RESID 67 (L): H 8.480 8.480 8.000 0.480 RESID 68 (L): N 118.500 118.500 119.415 -0.915 RESID 68 (L): HA 3.780 3.780 4.142 -0.362 RESID 68 (L): C 179.100 179.100 178.417 0.683 RESID 68 (L): CA 58.700 58.700 58.290 0.410 RESID 68 (L): CB 41.400 41.400 41.474 -0.074 RESID 68 (L): H 8.250 8.250 8.223 0.027 RESID 69 (R): N 119.200 119.200 118.176 1.024 RESID 69 (R): HA 4.050 4.050 4.329 -0.279 RESID 69 (R): C 180.400 180.400 178.374 2.026 RESID 69 (R): CA 59.500 59.500 58.345 1.155 RESID 69 (R): CB 30.100 30.100 29.802 0.298 RESID 69 (R): H 7.950 7.950 8.304 -0.354 RESID 70 (Q): N 118.500 118.500 117.410 1.090 RESID 70 (Q): HA 4.030 4.030 4.135 -0.105 RESID 70 (Q): C 179.900 179.900 177.849 2.051 RESID 70 (Q): CA 58.900 58.900 57.686 1.214 RESID 70 (Q): CB 29.400 29.400 28.818 0.582 RESID 70 (Q): H 8.450 8.450 7.805 0.645 RESID 71 (M): N 117.500 117.500 118.242 -0.742 RESID 71 (M): HA 4.140 4.140 4.152 -0.012 RESID 71 (M): C 175.200 175.200 176.324 -1.124 RESID 71 (M): CA 58.200 58.200 58.017 0.183 RESID 71 (M): CB 36.200 36.200 32.944 3.256 RESID 71 (M): H 8.380 8.380 7.945 0.435 RESID 72 (A): N 120.400 120.400 119.102 1.298 RESID 72 (A): HA 4.030 4.030 4.537 -0.507 RESID 72 (A): C 176.600 176.600 177.039 -0.439 RESID 72 (A): CA 52.800 52.800 51.975 0.825 RESID 72 (A): CB 16.500 16.500 21.710 -5.210 RESID 72 (A): H 8.100 8.100 7.488 0.612 RESID 73 (I): N 108.600 108.600 117.003 -8.403 RESID 73 (I): C 174.700 174.700 175.102 -0.402 RESID 73 (I): CA 58.900 58.900 58.876 0.024 RESID 73 (I): CB 41.600 41.600 39.229 2.371 RESID 73 (I): H 7.240 7.240 7.715 -0.475 RESID 74 (S): N 116.500 116.500 117.828 -1.328 RESID 74 (S): HA 4.780 4.780 4.489 0.291 RESID 74 (S): CA 55.900 55.900 57.929 -2.029 RESID 74 (S): CB 63.500 63.500 63.285 0.215 RESID 74 (S): H 8.290 8.290 8.538 -0.248 RESID 75 (P): HA 4.760 4.760 4.424 0.336 RESID 75 (P): C 178.200 178.200 177.760 0.440 RESID 75 (P): CA 65.600 65.600 64.858 0.743 RESID 75 (P): CB 32.100 32.100 31.913 0.187 RESID 76 (R): N 114.400 114.400 118.747 -4.347 RESID 76 (R): C 178.100 178.100 176.624 1.476 RESID 76 (R): CA 60.000 60.000 58.914 1.086 RESID 76 (R): CB 29.400 29.400 30.258 -0.858 RESID 76 (R): H 8.340 8.340 8.182 0.158 RESID 77 (A): N 119.400 119.400 118.017 1.383 RESID 77 (A): HA 4.230 4.230 4.558 -0.328 RESID 77 (A): C 178.100 178.100 176.367 1.733 RESID 77 (A): CA 53.800 53.800 51.212 2.587 RESID 77 (A): CB 18.600 18.600 18.993 -0.393 RESID 77 (A): H 7.720 7.720 7.518 0.202 RESID 78 (L): N 119.400 119.400 119.497 -0.097 RESID 78 (L): HA 4.380 4.380 4.580 -0.200 RESID 78 (L): C 174.800 174.800 176.307 -1.507 RESID 78 (L): CA 52.900 52.900 55.488 -2.588 RESID 78 (L): CB 44.100 44.100 44.032 0.068 RESID 78 (L): H 7.610 7.610 7.330 0.280 RESID 79 (L): N 118.700 118.700 121.497 -2.797 RESID 79 (L): HA 4.650 4.650 3.952 0.698 RESID 79 (L): C 178.900 178.900 176.905 1.995 RESID 79 (L): CA 55.100 55.100 54.851 0.249 RESID 79 (L): CB 44.600 44.600 39.336 5.264 RESID 79 (L): H 7.220 7.220 7.593 -0.373 RESID 80 (R): N 124.000 124.000 124.977 -0.977 RESID 80 (R): HA 4.220 4.220 4.070 0.150 RESID 80 (R): C 174.800 174.800 176.893 -2.093 RESID 80 (R): CA 56.200 56.200 56.873 -0.673 RESID 80 (R): CB 30.700 30.700 31.093 -0.393 RESID 80 (R): H 8.780 8.780 7.972 0.808 RESID 81 (A): N 124.400 124.400 124.206 0.194 RESID 81 (A): HA 2.490 2.490 4.220 -1.730 RESID 81 (A): C 177.600 177.600 178.535 -0.935 RESID 81 (A): CA 52.700 52.700 54.836 -2.136 RESID 81 (A): CB 18.600 18.600 19.041 -0.441 RESID 81 (A): H 7.420 7.420 8.369 -0.949 RESID 82 (K): N 114.500 114.500 117.714 -3.214 RESID 82 (K): HA 4.250 4.250 4.041 0.209 RESID 82 (K): C 177.700 177.700 178.219 -0.519 RESID 82 (K): CA 55.800 55.800 58.094 -2.294 RESID 82 (K): CB 31.400 31.400 32.190 -0.790 RESID 82 (K): H 8.190 8.190 8.507 -0.317 RESID 83 (E): N 118.700 118.700 119.559 -0.859 RESID 83 (E): HA 4.200 4.200 4.353 -0.153 RESID 83 (E): CA 55.800 55.800 54.950 0.850 RESID 83 (E): CB 29.300 29.300 27.112 2.188 RESID 83 (E): H 7.120 7.120 7.854 -0.734 RESID 84 (A): HA 4.210 4.210 3.896 0.314 RESID 84 (A): C 180.900 180.900 179.049 1.851 RESID 84 (A): CA 55.700 55.700 55.784 -0.084 RESID 84 (A): CB 17.800 17.800 18.693 -0.893 RESID 85 (R): N 115.800 115.800 118.413 -2.613 RESID 85 (R): HA 4.060 4.060 3.952 0.108 RESID 85 (R): C 178.200 178.200 178.392 -0.192 RESID 85 (R): CA 56.900 56.900 58.607 -1.707 RESID 85 (R): CB 29.900 29.900 29.300 0.600 RESID 85 (R): H 9.280 9.280 8.244 1.036 RESID 86 (Y): N 118.300 118.300 120.768 -2.468 RESID 86 (Y): HA 3.840 3.840 4.069 -0.229 RESID 86 (Y): C 176.500 176.500 176.662 -0.162 RESID 86 (Y): CA 61.200 61.200 61.640 -0.440 RESID 86 (Y): CB 38.200 38.200 37.615 0.585 RESID 86 (Y): H 7.270 7.270 8.694 -1.424 RESID 87 (A): N 120.500 120.500 119.745 0.755 RESID 87 (A): HA 4.340 4.340 3.598 0.742 RESID 87 (A): C 181.900 181.900 180.318 1.582 RESID 87 (A): CA 54.400 54.400 53.965 0.435 RESID 87 (A): CB 18.400 18.400 17.961 0.439 RESID 87 (A): H 7.110 7.110 7.706 -0.596 RESID 88 (E): N 119.500 119.500 120.059 -0.559 RESID 88 (E): HA 3.980 3.980 4.002 -0.022 RESID 88 (E): C 178.800 178.800 178.512 0.288 RESID 88 (E): CA 59.300 59.300 58.806 0.494 RESID 88 (E): CB 30.500 30.500 29.480 1.020 RESID 88 (E): H 8.240 8.240 8.099 0.141 RESID 89 (L): N 115.100 115.100 117.181 -2.081 RESID 89 (L): HA 4.280 4.280 4.210 0.070 RESID 89 (L): C 176.900 176.900 177.472 -0.572 RESID 89 (L): CA 54.500 54.500 55.536 -1.036 RESID 89 (L): CB 42.800 42.800 42.314 0.486 RESID 89 (L): H 7.430 7.430 7.926 -0.496 RESID 90 (G): N 108.200 108.200 105.957 2.243 RESID 90 (G): C 176.900 176.900 175.822 1.078 RESID 90 (G): CA 47.000 47.000 45.573 1.427 RESID 90 (G): H 7.690 7.690 7.729 -0.039 RESID 91 (L): N 113.000 113.000 119.705 -6.705 RESID 91 (L): HA 3.770 3.770 4.017 -0.247 RESID 91 (L): CA 55.700 55.700 57.399 -1.699 RESID 91 (L): CB 39.300 39.300 41.180 -1.880 RESID 91 (L): H 7.000 7.000 7.389 -0.389 RESID 92 (D): N 117.000 117.000 113.588 3.412 RESID 92 (D): HA 4.440 4.440 4.449 -0.009 RESID 92 (D): C 175.400 175.400 176.510 -1.110 RESID 92 (D): CA 54.800 54.800 54.855 -0.055 RESID 92 (D): CB 40.700 40.700 40.190 0.510 RESID 92 (D): H 8.510 8.510 7.748 0.762 RESID 93 (D): N 120.600 120.600 121.476 -0.876 RESID 93 (D): HA 4.580 4.580 4.627 -0.047 RESID 93 (D): C 176.000 176.000 176.949 -0.949 RESID 93 (D): CA 52.100 52.100 53.387 -1.287 RESID 93 (D): CB 41.500 41.500 40.932 0.568 RESID 93 (D): H 7.000 7.000 7.726 -0.726 RESID 94 (P): HA 4.300 4.300 4.311 -0.011 RESID 94 (P): C 178.100 178.100 176.892 1.208 RESID 94 (P): CA 63.800 63.800 63.836 -0.036 RESID 94 (P): CB 32.200 32.200 31.917 0.283 RESID 95 (A): N 121.900 121.900 120.563 1.337 RESID 95 (A): HA 4.270 4.270 4.239 0.031 RESID 95 (A): C 178.400 178.400 177.541 0.859 RESID 95 (A): CA 52.500 52.500 52.238 0.262 RESID 95 (A): CB 19.200 19.200 18.870 0.330 RESID 95 (A): H 8.610 8.610 8.053 0.557 RESID 96 (L): N 117.600 117.600 118.709 -1.109 RESID 96 (L): HA 4.170 4.170 4.247 -0.077 RESID 96 (L): C 177.600 177.600 176.564 1.036 RESID 96 (L): CA 55.500 55.500 55.386 0.114 RESID 96 (L): CB 42.400 42.400 42.570 -0.170 RESID 96 (L): H 7.010 7.010 7.470 -0.460 RESID 97 (S): N 119.200 119.200 112.437 6.763 RESID 97 (S): HA 4.360 4.360 4.785 -0.425 RESID 97 (S): C 174.400 174.400 174.319 0.081 RESID 97 (S): CA 57.300 57.300 56.977 0.322 RESID 97 (S): CB 64.900 64.900 65.626 -0.726 RESID 97 (S): H 8.620 8.620 8.059 0.561 RESID 98 (D): N 122.000 122.000 122.369 -0.369 RESID 98 (D): HA 4.270 4.270 4.365 -0.095 RESID 98 (D): C 178.100 178.100 177.987 0.113 RESID 98 (D): CA 57.800 57.800 57.472 0.328 RESID 98 (D): CB 40.100 40.100 40.763 -0.663 RESID 98 (D): H 9.050 9.050 8.831 0.219 RESID 99 (E): N 116.100 116.100 119.996 -3.896 RESID 99 (E): HA 3.790 3.790 4.037 -0.247 RESID 99 (E): C 176.800 176.800 178.464 -1.664 RESID 99 (E): CA 59.900 59.900 59.545 0.355 RESID 99 (E): CB 29.200 29.200 29.202 -0.002 RESID 99 (E): H 8.250 8.250 8.837 -0.587 RESID 100 (V): N 118.000 118.000 117.329 0.671 RESID 100 (V): HA 3.810 3.810 3.877 -0.067 RESID 100 (V): C 179.200 179.200 177.943 1.257 RESID 100 (V): CA 65.600 65.600 65.451 0.148 RESID 100 (V): CB 31.400 31.400 31.117 0.283 RESID 100 (V): H 7.290 7.290 7.738 -0.448 RESID 101 (L): N 120.100 120.100 121.099 -0.999 RESID 101 (L): HA 3.950 3.950 4.026 -0.076 RESID 101 (L): CA 58.100 58.100 58.059 0.041 RESID 101 (L): CB 41.500 41.500 40.710 0.790 RESID 101 (L): H 7.610 7.610 7.902 -0.292 RESID 102 (I): N 118.900 118.900 119.930 -1.030 RESID 102 (I): HA 3.420 3.420 3.516 -0.096 RESID 102 (I): C 177.700 177.700 177.371 0.329 RESID 102 (I): CA 66.400 66.400 66.503 -0.103 RESID 102 (I): CB 38.500 38.500 37.591 0.909 RESID 102 (I): H 8.260 8.260 8.641 -0.381 RESID 103 (D): N 118.000 118.000 120.077 -2.077 RESID 103 (D): HA 4.320 4.320 4.235 0.085 RESID 103 (D): C 179.400 179.400 178.460 0.940 RESID 103 (D): CA 57.800 57.800 57.873 -0.073 RESID 103 (D): CB 40.100 40.100 40.959 -0.859 RESID 103 (D): H 8.080 8.080 8.115 -0.035 RESID 104 (A): N 121.500 121.500 122.274 -0.774 RESID 104 (A): HA 4.070 4.070 4.136 -0.066 RESID 104 (A): C 179.900 179.900 179.682 0.218 RESID 104 (A): CA 55.400 55.400 54.829 0.571 RESID 104 (A): CB 17.700 17.700 18.396 -0.696 RESID 104 (A): H 8.210 8.210 7.986 0.224 RESID 105 (M): N 115.800 115.800 119.243 -3.443 RESID 105 (M): HA 3.940 3.940 4.117 -0.177 RESID 105 (M): C 176.700 176.700 178.481 -1.781 RESID 105 (M): CA 59.500 59.500 59.008 0.492 RESID 105 (M): CB 35.400 35.400 32.996 2.404 RESID 105 (M): H 7.520 7.520 7.808 -0.288 RESID 106 (I): N 118.100 118.100 116.991 1.109 RESID 106 (I): HA 4.020 4.020 3.807 0.213 RESID 106 (I): C 178.200 178.200 177.782 0.418 RESID 106 (I): CA 62.000 62.000 63.874 -1.874 RESID 106 (I): CB 36.700 36.700 36.671 0.029 RESID 106 (I): H 7.730 7.730 8.544 -0.814 RESID 107 (S): N 112.400 112.400 113.343 -0.943 RESID 107 (S): HA 4.340 4.340 4.330 0.010 RESID 107 (S): C 174.800 174.800 175.252 -0.452 RESID 107 (S): CA 60.400 60.400 59.678 0.722 RESID 107 (S): CB 64.000 64.000 63.736 0.264 RESID 107 (S): H 8.160 8.160 7.865 0.295 RESID 108 (N): N 116.400 116.400 119.865 -3.465 RESID 108 (N): HA 5.290 5.290 5.037 0.253 RESID 108 (N): CA 51.100 51.100 51.908 -0.808 RESID 108 (N): CB 40.200 40.200 38.377 1.823 RESID 108 (N): H 7.700 7.700 7.784 -0.084 RESID 109 (P): HA 4.770 4.770 4.368 0.402 RESID 109 (P): CA 65.800 65.800 64.943 0.857 RESID 109 (P): CB 32.200 32.200 31.739 0.461 RESID 110 (V): N 119.100 119.100 112.856 6.244 RESID 110 (V): HA 4.050 4.050 3.862 0.188 RESID 110 (V): C 175.200 175.200 176.300 -1.100 RESID 110 (V): CA 64.600 64.600 63.978 0.622 RESID 110 (V): CB 31.200 31.200 30.912 0.288 RESID 110 (V): H 8.280 8.280 7.650 0.630 RESID 111 (L): N 115.200 115.200 113.123 2.077 RESID 111 (L): CA 55.400 55.400 55.742 -0.342 RESID 111 (L): CB 44.200 44.200 42.000 2.200 RESID 111 (L): H 8.420 8.420 7.283 1.137 RESID 112 (M): N 118.900 118.900 120.499 -1.599 RESID 112 (M): HA 4.060 4.060 4.334 -0.274 RESID 112 (M): CA 56.500 56.500 56.005 0.494 RESID 112 (M): CB 35.600 35.600 30.625 4.975 RESID 112 (M): H 7.940 7.940 7.750 0.190 RESID 113 (N): N 125.800 125.800 121.266 4.534 RESID 113 (N): HA 4.640 4.640 4.762 -0.122 RESID 113 (N): C 170.700 170.700 176.050 -5.350 RESID 113 (N): CA 52.200 52.200 53.049 -0.849 RESID 113 (N): CB 36.900 36.900 38.905 -2.005 RESID 113 (N): H 9.140 9.140 8.435 0.705 RESID 114 (R): N 113.200 113.200 120.762 -7.562 RESID 114 (R): CA 53.800 53.800 58.666 -4.866 RESID 114 (R): CB 30.800 30.800 28.522 2.278 RESID 114 (R): H 7.970 7.970 8.484 -0.514 RESID 115 (P): HA 4.820 4.820 4.809 0.011 RESID 115 (P): C 175.400 175.400 175.993 -0.593 RESID 115 (P): CA 62.600 62.600 62.876 -0.276 RESID 115 (P): CB 33.400 33.400 31.263 2.137 RESID 116 (V): N 124.500 124.500 126.215 -1.715 RESID 116 (V): HA 5.080 5.080 4.349 0.731 RESID 116 (V): C 174.500 174.500 174.038 0.462 RESID 116 (V): CA 62.500 62.500 61.396 1.104 RESID 116 (V): CB 33.000 33.000 35.551 -2.551 RESID 116 (V): H 7.840 7.840 8.710 -0.870 RESID 117 (V): N 128.000 128.000 128.888 -0.888 RESID 117 (V): HA 4.780 4.780 4.133 0.647 RESID 117 (V): CA 61.000 61.000 60.258 0.742 RESID 117 (V): CB 34.800 34.800 33.795 1.005 RESID 117 (V): H 8.670 8.670 9.092 -0.422 RESID 118 (V): N 125.700 125.700 129.827 -4.127 RESID 118 (V): C 175.700 175.700 174.604 1.096 RESID 118 (V): CA 61.200 61.200 60.988 0.212 RESID 118 (V): CB 35.000 35.000 32.020 2.980 RESID 118 (V): H 9.110 9.110 9.029 0.081 RESID 119 (T): N 118.500 118.500 118.863 -0.363 RESID 119 (T): HA 5.490 5.490 4.958 0.532 RESID 119 (T): CA 58.800 58.800 58.577 0.223 RESID 119 (T): CB 69.800 69.800 71.020 -1.220 RESID 119 (T): H 9.370 9.370 8.724 0.646 RESID 120 (P): HA 4.480 4.480 4.448 0.032 RESID 120 (P): C 177.800 177.800 177.104 0.696 RESID 120 (P): CA 65.100 65.100 64.774 0.326 RESID 120 (P): CB 32.300 32.300 31.758 0.542 RESID 121 (K): N 113.600 113.600 117.988 -4.388 RESID 121 (K): HA 4.260 4.260 4.474 -0.214 RESID 121 (K): C 176.400 176.400 175.706 0.694 RESID 121 (K): CA 57.200 57.200 55.253 1.947 RESID 121 (K): CB 33.800 33.800 33.958 -0.158 RESID 121 (K): H 8.360 8.360 7.991 0.369 RESID 122 (G): N 108.400 108.400 106.251 2.149 RESID 122 (G): C 169.500 169.500 171.891 -2.391 RESID 122 (G): CA 45.100 45.100 45.140 -0.040 RESID 122 (G): H 7.900 7.900 7.583 0.317 RESID 123 (V): N 117.100 117.100 119.366 -2.266 RESID 123 (V): HA 5.460 5.460 5.045 0.415 RESID 123 (V): C 176.100 176.100 175.489 0.611 RESID 123 (V): CA 60.000 60.000 60.532 -0.532 RESID 123 (V): CB 34.800 34.800 34.862 -0.062 RESID 123 (V): H 8.080 8.080 8.242 -0.162 RESID 124 (R): N 122.300 122.300 123.564 -1.264 RESID 124 (R): HA 4.660 4.660 4.494 0.166 RESID 124 (R): C 174.800 174.800 173.595 1.205 RESID 124 (R): CA 54.400 54.400 54.572 -0.172 RESID 124 (R): CB 35.900 35.900 33.678 2.222 RESID 124 (R): H 8.510 8.510 8.841 -0.331 RESID 125 (L): N 125.500 125.500 121.900 3.600 RESID 125 (L): HA 4.600 4.600 4.293 0.307 RESID 125 (L): C 176.500 176.500 177.130 -0.630 RESID 125 (L): CA 54.700 54.700 55.799 -1.099 RESID 125 (L): CB 40.900 40.900 42.047 -1.147 RESID 125 (L): H 8.860 8.860 8.642 0.218 RESID 126 (C): N 129.700 129.700 123.281 6.419 RESID 126 (C): HA 4.490 4.490 4.213 0.277 RESID 126 (C): C 172.000 172.000 174.237 -2.237 RESID 126 (C): CA 59.900 59.900 59.098 0.802 RESID 126 (C): CB 27.300 27.300 27.711 -0.411 RESID 126 (C): H 8.540 8.540 8.493 0.047 RESID 127 (R): N 117.500 117.500 119.348 -1.848 RESID 127 (R): HA 4.190 4.190 4.649 -0.459 RESID 127 (R): CA 53.200 53.200 53.462 -0.262 RESID 127 (R): CB 33.400 33.400 31.208 2.192 RESID 127 (R): H 6.930 6.930 7.126 -0.196 RESID 128 (P): C 177.100 177.100 177.140 -0.040 RESID 128 (P): CA 63.200 63.200 62.351 0.849 RESID 128 (P): CB 35.300 35.300 32.748 2.552 RESID 129 (A): N 124.000 124.000 120.989 3.011 RESID 129 (A): HA 3.850 3.850 4.016 -0.166 RESID 129 (A): C 177.700 177.700 180.122 -2.422 RESID 129 (A): CA 55.200 55.200 55.166 0.035 RESID 129 (A): CB 19.900 19.900 18.451 1.449 RESID 129 (A): H 9.320 9.320 8.552 0.768 RESID 130 (E): N 111.600 111.600 117.910 -6.310 RESID 130 (E): HA 3.840 3.840 4.013 -0.173 RESID 130 (E): C 178.200 178.200 178.788 -0.588 RESID 130 (E): CA 60.500 60.500 59.968 0.532 RESID 130 (E): CB 28.100 28.100 29.239 -1.139 RESID 130 (E): H 9.490 9.490 8.755 0.735 RESID 131 (T): N 116.100 116.100 114.527 1.573 RESID 131 (T): HA 4.040 4.040 4.007 0.033 RESID 131 (T): C 175.800 175.800 176.494 -0.694 RESID 131 (T): CA 65.600 65.600 65.434 0.166 RESID 131 (T): CB 69.800 69.800 68.197 1.603 RESID 131 (T): H 7.940 7.940 7.666 0.274 RESID 132 (V): N 119.200 119.200 122.055 -2.855 RESID 132 (V): HA 3.880 3.880 3.681 0.199 RESID 132 (V): C 176.500 176.500 177.549 -1.049 RESID 132 (V): CA 64.100 64.100 65.804 -1.704 RESID 132 (V): CB 32.400 32.400 31.626 0.774 RESID 132 (V): H 8.130 8.130 7.659 0.471 RESID 133 (Q): N 118.500 118.500 118.942 -0.442 RESID 133 (Q): HA 3.850 3.850 4.012 -0.162 RESID 133 (Q): C 178.500 178.500 178.091 0.409 RESID 133 (Q): CA 58.800 58.800 58.850 -0.050 RESID 133 (Q): CB 28.000 28.000 28.487 -0.487 RESID 133 (Q): H 7.690 7.690 7.855 -0.165 RESID 134 (E): N 115.200 115.200 118.763 -3.563 RESID 134 (E): HA 4.140 4.140 4.166 -0.026 RESID 134 (E): C 177.000 177.000 178.354 -1.354 RESID 134 (E): CA 57.800 57.800 58.042 -0.242 RESID 134 (E): CB 29.900 29.900 29.926 -0.026 RESID 134 (E): H 7.620 7.620 7.747 -0.127 RESID 135 (L): N 115.600 115.600 119.827 -4.227 RESID 135 (L): HA 4.220 4.220 4.202 0.018 RESID 135 (L): C 176.100 176.100 176.858 -0.758 RESID 135 (L): CA 53.800 53.800 56.761 -2.962 RESID 135 (L): CB 43.300 43.300 42.810 0.490 RESID 135 (L): H 7.740 7.740 7.699 0.041 N HA C CA CB H RESID 10 (G): 0.094 ----- 1.752 -0.502 ----- -0.290 RESID 11 (T): 1.027 -0.336 ----- 1.038 -0.020 0.046 RESID 12 (L): 4.535 -0.520 1.805 1.738 -0.624 0.659 RESID 13 (E): 2.884 -0.285 1.137 2.063 -0.756 0.201 RESID 14 (A): 3.231 -0.270 2.481 1.050 -1.648 -0.057 RESID 15 (Q): 0.929 -0.267 1.657 0.216 -1.962 -0.048 RESID 16 (T): 1.340 -0.253 0.194 1.585 -0.454 -0.100 RESID 17 (Q): 2.278 ----- -1.103 -0.934 0.797 -0.080 RESID 18 (G): 2.052 ----- ----- 0.185 ----- -0.005 RESID 19 (P): ----- 0.091 1.144 0.667 1.806 ----- RESID 20 (G): -3.211 ----- 0.392 0.645 ----- 0.488 RESID 21 (S): 1.669 0.225 0.440 -0.345 3.219 -0.167 RESID 22 (M): 3.301 0.131 0.555 -1.680 0.527 0.510 RESID 23 (D): 0.878 -0.252 ----- 0.984 -0.041 -0.328 RESID 24 (V): 3.576 0.347 0.411 0.343 0.200 0.435 RESID 25 (T): 1.791 0.222 -0.504 0.478 0.233 0.452 RESID 26 (I): -1.508 0.969 -1.870 -1.651 1.122 -0.077 RESID 27 (Y): 2.305 -0.661 ----- 3.086 -1.247 0.246 RESID 29 (N): ----- ----- ----- ----- 2.814 ----- RESID 30 (P): ----- 0.689 1.475 1.283 2.364 ----- RESID 31 (V): -10.874 -0.123 0.162 2.889 -2.151 -0.822 RESID 32 (C): -0.709 0.143 ----- -1.923 2.729 -1.138 RESID 33 (G): ----- ----- 1.544 0.784 ----- ----- RESID 34 (T): 4.079 0.259 -0.629 1.098 0.321 1.077 RESID 35 (S): 6.128 ----- 1.156 2.307 0.804 1.259 RESID 36 (R): -7.064 -0.146 0.526 2.764 1.455 0.345 RESID 37 (K): 0.939 0.010 0.647 0.674 0.764 0.042 RESID 38 (V): 0.865 0.011 -0.065 1.070 0.175 0.713 RESID 39 (L): 0.128 ----- -0.858 0.809 0.192 -0.016 RESID 40 (G): -3.931 ----- 0.158 0.228 ----- -0.404 RESID 41 (M): 0.536 -0.152 0.118 2.145 1.714 0.362 RESID 42 (I): 0.972 -0.017 -0.411 0.954 1.781 0.085 RESID 43 (R): -2.135 ----- 3.030 -0.184 -0.779 -0.416 RESID 44 (E): 4.540 -0.104 0.015 1.006 -0.022 0.669 RESID 45 (A): -0.068 0.243 -0.672 -0.626 -1.137 -0.361 RESID 46 (G): 0.804 ----- 0.880 0.581 ----- 0.325 RESID 47 (I): 3.620 -0.339 0.534 -0.656 -1.056 -0.332 RESID 48 (E): 1.524 0.439 ----- -1.085 -1.605 -0.324 RESID 49 (P): ----- -0.098 -0.682 -0.725 0.010 ----- RESID 50 (H): -0.191 -0.165 -0.279 0.652 -3.282 0.607 RESID 51 (V): 5.972 -0.453 1.119 1.051 -0.231 0.721 RESID 52 (I): 1.478 -0.277 1.548 -0.167 -3.062 -0.049 RESID 53 (E): 1.687 0.351 -1.236 0.625 -1.352 0.472 RESID 54 (Y): -3.419 0.686 -1.630 -4.073 -1.432 0.276 RESID 55 (M): -1.334 ----- ----- ----- ----- 0.007 RESID 56 (K): ----- ----- 1.145 -0.169 -2.277 ----- RESID 57 (T): -3.969 -0.031 ----- ----- 1.123 -0.126 RESID 58 (P): ----- 0.092 1.567 -0.220 0.920 ----- RESID 59 (L): 3.298 -0.404 ----- ----- 0.733 0.806 RESID 60 (P): ----- -0.082 0.208 -0.054 -0.802 ----- RESID 61 (R): 5.286 -0.175 0.044 0.842 1.184 0.242 RESID 62 (D): -5.677 -0.109 0.650 -1.197 -0.526 0.116 RESID 63 (M): 0.583 0.160 -1.092 -0.243 0.213 -0.021 RESID 64 (L): -0.476 -0.164 -0.974 0.208 -0.075 -0.474 RESID 65 (V): -2.519 -0.238 1.278 1.128 -0.014 -0.401 RESID 66 (E): -0.210 0.280 -0.494 -0.986 -0.409 -0.477 RESID 67 (L): 1.643 -0.133 0.521 0.270 -0.268 0.480 RESID 68 (L): -0.915 -0.362 0.683 0.410 -0.074 0.027 RESID 69 (R): 1.024 -0.279 2.026 1.155 0.298 -0.354 RESID 70 (Q): 1.090 -0.105 2.051 1.214 0.582 0.645 RESID 71 (M): -0.742 -0.012 -1.124 0.183 3.256 0.435 RESID 72 (A): 1.298 -0.507 -0.439 0.825 -5.210 0.612 RESID 73 (I): -8.403 ----- -0.402 0.024 2.371 -0.475 RESID 74 (S): -1.328 0.291 ----- -2.029 0.215 -0.248 RESID 75 (P): ----- 0.336 0.440 0.743 0.187 ----- RESID 76 (R): -4.347 ----- 1.476 1.086 -0.858 0.158 RESID 77 (A): 1.383 -0.328 1.733 2.587 -0.393 0.202 RESID 78 (L): -0.097 -0.200 -1.507 -2.588 0.068 0.280 RESID 79 (L): -2.797 0.698 1.995 0.249 5.264 -0.373 RESID 80 (R): -0.977 0.150 -2.093 -0.673 -0.393 0.808 RESID 81 (A): 0.194 -1.730 -0.935 -2.136 -0.441 -0.949 RESID 82 (K): -3.214 0.209 -0.519 -2.294 -0.790 -0.317 RESID 83 (E): -0.859 -0.153 ----- 0.850 2.188 -0.734 RESID 84 (A): ----- 0.314 1.851 -0.084 -0.893 ----- RESID 85 (R): -2.613 0.108 -0.192 -1.707 0.600 1.036 RESID 86 (Y): -2.468 -0.229 -0.162 -0.440 0.585 -1.424 RESID 87 (A): 0.755 0.742 1.582 0.435 0.439 -0.596 RESID 88 (E): -0.559 -0.022 0.288 0.494 1.020 0.141 RESID 89 (L): -2.081 0.070 -0.572 -1.036 0.486 -0.496 RESID 90 (G): 2.243 ----- 1.078 1.427 ----- -0.039 RESID 91 (L): -6.705 -0.247 ----- -1.699 -1.880 -0.389 RESID 92 (D): 3.412 -0.009 -1.110 -0.055 0.510 0.762 RESID 93 (D): -0.876 -0.047 -0.949 -1.287 0.568 -0.726 RESID 94 (P): ----- -0.011 1.208 -0.036 0.283 ----- RESID 95 (A): 1.337 0.031 0.859 0.262 0.330 0.557 RESID 96 (L): -1.109 -0.077 1.036 0.114 -0.170 -0.460 RESID 97 (S): 6.763 -0.425 0.081 0.322 -0.726 0.561 RESID 98 (D): -0.369 -0.095 0.113 0.328 -0.663 0.219 RESID 99 (E): -3.896 -0.247 -1.664 0.355 -0.002 -0.587 RESID 100 (V): 0.671 -0.067 1.257 0.148 0.283 -0.448 RESID 101 (L): -0.999 -0.076 ----- 0.041 0.790 -0.292 RESID 102 (I): -1.030 -0.096 0.329 -0.103 0.909 -0.381 RESID 103 (D): -2.077 0.085 0.940 -0.073 -0.859 -0.035 RESID 104 (A): -0.774 -0.066 0.218 0.571 -0.696 0.224 RESID 105 (M): -3.443 -0.177 -1.781 0.492 2.404 -0.288 RESID 106 (I): 1.109 0.213 0.418 -1.874 0.029 -0.814 RESID 107 (S): -0.943 0.010 -0.452 0.722 0.264 0.295 RESID 108 (N): -3.465 0.253 ----- -0.808 1.823 -0.084 RESID 109 (P): ----- 0.402 ----- 0.857 0.461 ----- RESID 110 (V): 6.244 0.188 -1.100 0.622 0.288 0.630 RESID 111 (L): 2.077 ----- ----- -0.342 2.200 1.137 RESID 112 (M): -1.599 -0.274 ----- 0.494 4.975 0.190 RESID 113 (N): 4.534 -0.122 -5.350 -0.849 -2.005 0.705 RESID 114 (R): -7.562 ----- ----- -4.866 2.278 -0.514 RESID 115 (P): ----- 0.011 -0.593 -0.276 2.137 ----- RESID 116 (V): -1.715 0.731 0.462 1.104 -2.551 -0.870 RESID 117 (V): -0.888 0.647 ----- 0.742 1.005 -0.422 RESID 118 (V): -4.127 ----- 1.096 0.212 2.980 0.081 RESID 119 (T): -0.363 0.532 ----- 0.223 -1.220 0.646 RESID 120 (P): ----- 0.032 0.696 0.326 0.542 ----- RESID 121 (K): -4.388 -0.214 0.694 1.947 -0.158 0.369 RESID 122 (G): 2.149 ----- -2.391 -0.040 ----- 0.317 RESID 123 (V): -2.266 0.415 0.611 -0.532 -0.062 -0.162 RESID 124 (R): -1.264 0.166 1.205 -0.172 2.222 -0.331 RESID 125 (L): 3.600 0.307 -0.630 -1.099 -1.147 0.218 RESID 126 (C): 6.419 0.277 -2.237 0.802 -0.411 0.047 RESID 127 (R): -1.848 -0.459 ----- -0.262 2.192 -0.196 RESID 128 (P): ----- ----- -0.040 0.849 2.552 ----- RESID 129 (A): 3.011 -0.166 -2.422 0.035 1.449 0.768 RESID 130 (E): -6.310 -0.173 -0.588 0.532 -1.139 0.735 RESID 131 (T): 1.573 0.033 -0.694 0.166 1.603 0.274 RESID 132 (V): -2.855 0.199 -1.049 -1.704 0.774 0.471 RESID 133 (Q): -0.442 -0.162 0.409 -0.050 -0.487 -0.165 RESID 134 (E): -3.563 -0.026 -1.354 -0.242 -0.026 -0.127 RESID 135 (L): -4.227 0.018 -0.758 -2.962 0.490 0.041 DATA CS_STAT_INFO N RMS: 3.238 ppm Count: 110 Average Difference: 0.190 +/- 3.247 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 118 Average Difference: -0.031 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 1.268 ppm Count: 104 Average Difference: -0.127 +/- 1.268 ppm DATA CS_STAT_INFO CA RMS: 1.254 ppm Count: 122 Average Difference: -0.101 +/- 1.255 ppm DATA CS_STAT_INFO CB RMS: 1.588 ppm Count: 117 Average Difference: -0.235 +/- 1.577 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 110 Average Difference: -0.049 +/- 0.508 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 9 (M): C 176.700 176.700 174.189 2.511 RESID 9 (M): CA 55.600 55.600 55.175 0.425 RESID 9 (M): CB 32.700 32.700 34.720 -2.020 RESID 10 (G): N 109.800 109.800 109.697 0.103 RESID 10 (G): C 174.400 174.400 172.833 1.567 RESID 10 (G): CA 45.300 45.300 44.934 0.366 RESID 10 (G): H 8.480 8.480 8.606 -0.126 RESID 11 (T): N 113.500 113.500 115.972 -2.472 RESID 11 (T): HA 4.330 4.330 4.862 -0.532 RESID 11 (T): CA 62.100 62.100 61.676 0.424 RESID 11 (T): CB 69.900 69.900 70.167 -0.267 RESID 11 (T): H 8.080 8.080 8.456 -0.376 RESID 12 (L): N 123.900 123.900 123.344 0.556 RESID 12 (L): HA 4.310 4.310 4.916 -0.606 RESID 12 (L): C 177.700 177.700 175.407 2.293 RESID 12 (L): CA 55.800 55.800 54.023 1.777 RESID 12 (L): CB 42.200 42.200 44.849 -2.649 RESID 12 (L): H 8.390 8.390 8.641 -0.251 RESID 13 (E): N 121.300 121.300 119.921 1.379 RESID 13 (E): HA 4.200 4.200 5.104 -0.904 RESID 13 (E): C 176.500 176.500 174.619 1.881 RESID 13 (E): CA 57.100 57.100 55.550 1.550 RESID 13 (E): CB 29.900 29.900 32.498 -2.598 RESID 13 (E): H 8.430 8.430 8.737 -0.307 RESID 14 (A): N 124.100 124.100 123.362 0.738 RESID 14 (A): HA 4.270 4.270 4.437 -0.167 RESID 14 (A): C 177.900 177.900 175.395 2.505 RESID 14 (A): CA 52.800 52.800 52.110 0.690 RESID 14 (A): CB 19.200 19.200 20.103 -0.903 RESID 14 (A): H 8.270 8.270 8.223 0.047 RESID 15 (Q): N 118.900 118.900 121.252 -2.352 RESID 15 (Q): HA 4.240 4.240 4.539 -0.299 RESID 15 (Q): C 176.500 176.500 174.204 2.296 RESID 15 (Q): CA 55.800 55.800 56.010 -0.210 RESID 15 (Q): CB 29.400 29.400 30.413 -1.013 RESID 15 (Q): H 8.360 8.360 8.561 -0.201 RESID 16 (T): N 114.900 114.900 118.579 -3.679 RESID 16 (T): HA 4.360 4.360 4.659 -0.299 RESID 16 (T): C 174.600 174.600 173.435 1.165 RESID 16 (T): CA 61.900 61.900 62.073 -0.173 RESID 16 (T): CB 69.800 69.800 69.890 -0.090 RESID 16 (T): H 8.190 8.190 8.364 -0.174 RESID 17 (Q): N 122.100 122.100 121.724 0.376 RESID 17 (Q): C 176.100 176.100 174.742 1.358 RESID 17 (Q): CA 55.700 55.700 56.430 -0.730 RESID 17 (Q): CB 29.700 29.700 29.719 -0.019 RESID 17 (Q): H 8.440 8.440 8.477 -0.037 RESID 18 (G): N 110.100 110.100 112.228 -2.128 RESID 18 (G): CA 44.700 44.700 44.913 -0.213 RESID 18 (G): H 8.370 8.370 8.374 -0.004 RESID 19 (P): HA 4.440 4.440 4.531 -0.091 RESID 19 (P): C 177.700 177.700 176.638 1.062 RESID 19 (P): CA 63.700 63.700 62.935 0.765 RESID 19 (P): CB 32.400 32.400 32.327 0.073 RESID 20 (G): N 109.200 109.200 109.953 -0.753 RESID 20 (G): C 174.400 174.400 174.431 -0.031 RESID 20 (G): CA 45.400 45.400 44.786 0.614 RESID 20 (G): H 8.620 8.620 8.443 0.177 RESID 21 (S): N 115.000 115.000 117.996 -2.996 RESID 21 (S): HA 4.420 4.420 4.584 -0.164 RESID 21 (S): C 174.600 174.600 174.378 0.222 RESID 21 (S): CA 58.600 58.600 57.573 1.027 RESID 21 (S): CB 64.100 64.100 63.588 0.512 RESID 21 (S): H 8.180 8.180 8.504 -0.324 RESID 22 (M): N 121.500 121.500 120.207 1.293 RESID 22 (M): HA 4.440 4.440 4.362 0.078 RESID 22 (M): C 175.100 175.100 175.461 -0.361 RESID 22 (M): CA 55.600 55.600 56.518 -0.918 RESID 22 (M): CB 33.600 33.600 32.342 1.258 RESID 22 (M): H 8.340 8.340 7.717 0.623 RESID 23 (D): N 123.000 123.000 124.260 -1.260 RESID 23 (D): HA 4.610 4.610 4.940 -0.330 RESID 23 (D): CA 54.800 54.800 53.450 1.350 RESID 23 (D): CB 41.700 41.700 41.750 -0.050 RESID 23 (D): H 8.170 8.170 8.593 -0.423 RESID 24 (V): N 123.200 123.200 119.912 3.288 RESID 24 (V): HA 5.040 5.040 4.574 0.466 RESID 24 (V): C 174.900 174.900 174.639 0.261 RESID 24 (V): CA 60.900 60.900 61.354 -0.454 RESID 24 (V): CB 35.100 35.100 35.369 -0.269 RESID 24 (V): H 8.210 8.210 7.733 0.477 RESID 25 (T): N 124.200 124.200 123.268 0.932 RESID 25 (T): HA 5.310 5.310 5.076 0.234 RESID 25 (T): C 172.300 172.300 173.285 -0.985 RESID 25 (T): CA 61.800 61.800 61.104 0.696 RESID 25 (T): CB 71.600 71.600 70.643 0.957 RESID 25 (T): H 9.170 9.170 8.668 0.502 RESID 26 (I): N 122.500 122.500 122.316 0.184 RESID 26 (I): HA 5.270 5.270 4.562 0.708 RESID 26 (I): C 172.200 172.200 174.148 -1.948 RESID 26 (I): CA 57.700 57.700 57.975 -0.275 RESID 26 (I): CB 42.300 42.300 40.122 2.178 RESID 26 (I): H 8.910 8.910 8.996 -0.086 RESID 27 (Y): N 129.400 129.400 123.302 6.098 RESID 27 (Y): HA 5.180 5.180 5.585 -0.405 RESID 27 (Y): CA 58.500 58.500 55.718 2.783 RESID 27 (Y): CB 37.100 37.100 39.502 -2.402 RESID 27 (Y): H 9.090 9.090 9.059 0.031 RESID 29 (N): CB 42.700 42.700 38.105 4.595 RESID 30 (P): HA 4.850 4.850 4.382 0.468 RESID 30 (P): C 177.000 177.000 175.729 1.271 RESID 30 (P): CA 64.200 64.200 62.964 1.236 RESID 30 (P): CB 32.700 32.700 30.443 2.257 RESID 31 (V): N 112.100 112.100 123.466 -11.366 RESID 31 (V): HA 4.160 4.160 4.261 -0.101 RESID 31 (V): C 175.000 175.000 175.782 -0.782 RESID 31 (V): CA 62.000 62.000 61.091 0.909 RESID 31 (V): CB 31.500 31.500 33.764 -2.264 RESID 31 (V): H 7.290 7.290 8.329 -1.039 RESID 32 (C): N 126.100 126.100 123.863 2.237 RESID 32 (C): HA 4.360 4.360 4.222 0.138 RESID 32 (C): CA 59.300 59.300 60.058 -0.758 RESID 32 (C): CB 31.200 31.200 28.494 2.706 RESID 32 (C): H 7.780 7.780 8.927 -1.147 RESID 33 (G): C 177.400 177.400 175.859 1.541 RESID 33 (G): CA 47.700 47.700 46.801 0.899 RESID 34 (T): N 123.700 123.700 119.429 4.271 RESID 34 (T): HA 4.250 4.250 4.018 0.232 RESID 34 (T): C 175.600 175.600 175.948 -0.348 RESID 34 (T): CA 67.600 67.600 67.151 0.449 RESID 34 (T): CB 68.700 68.700 69.043 -0.343 RESID 34 (T): H 9.110 9.110 8.127 0.983 RESID 35 (S): N 123.600 123.600 116.405 7.195 RESID 35 (S): C 177.900 177.900 176.519 1.381 RESID 35 (S): CA 63.800 63.800 61.546 2.254 RESID 35 (S): CB 63.800 63.800 63.051 0.749 RESID 35 (S): H 9.530 9.530 8.206 1.324 RESID 36 (R): N 113.400 113.400 120.664 -7.264 RESID 36 (R): HA 4.000 4.000 4.072 -0.072 RESID 36 (R): C 179.200 179.200 178.429 0.771 RESID 36 (R): CA 61.300 61.300 59.455 1.845 RESID 36 (R): CB 31.300 31.300 30.246 1.054 RESID 36 (R): H 8.740 8.740 8.292 0.448 RESID 37 (K): N 121.900 121.900 120.435 1.465 RESID 37 (K): HA 4.140 4.140 4.085 0.055 RESID 37 (K): C 179.400 179.400 178.821 0.579 RESID 37 (K): CA 59.700 59.700 59.046 0.654 RESID 37 (K): CB 32.600 32.600 31.797 0.803 RESID 37 (K): H 7.980 7.980 7.873 0.107 RESID 38 (V): N 120.900 120.900 119.759 1.141 RESID 38 (V): HA 3.620 3.620 3.590 0.030 RESID 38 (V): C 177.300 177.300 177.865 -0.565 RESID 38 (V): CA 67.300 67.300 67.560 -0.260 RESID 38 (V): CB 31.900 31.900 31.764 0.136 RESID 38 (V): H 8.670 8.670 8.075 0.595 RESID 39 (L): N 120.200 120.200 119.606 0.594 RESID 39 (L): C 178.300 178.300 179.383 -1.083 RESID 39 (L): CA 58.600 58.600 57.994 0.606 RESID 39 (L): CB 41.600 41.600 41.163 0.437 RESID 39 (L): H 8.300 8.300 8.267 0.033 RESID 40 (G): N 103.600 103.600 107.620 -4.020 RESID 40 (G): C 176.600 176.600 176.426 0.174 RESID 40 (G): CA 47.400 47.400 47.075 0.325 RESID 40 (G): H 8.050 8.050 8.363 -0.313 RESID 41 (M): N 122.300 122.300 121.975 0.325 RESID 41 (M): HA 4.030 4.030 4.147 -0.117 RESID 41 (M): C 179.200 179.200 179.006 0.194 RESID 41 (M): CA 59.900 59.900 58.494 1.406 RESID 41 (M): CB 33.600 33.600 32.190 1.410 RESID 41 (M): H 8.310 8.310 7.962 0.348 RESID 42 (I): N 120.600 120.600 119.617 0.983 RESID 42 (I): HA 3.540 3.540 3.553 -0.013 RESID 42 (I): C 177.600 177.600 177.956 -0.356 RESID 42 (I): CA 66.200 66.200 65.308 0.892 RESID 42 (I): CB 39.100 39.100 37.309 1.791 RESID 42 (I): H 8.260 8.260 8.290 -0.030 RESID 43 (R): N 117.200 117.200 119.229 -2.029 RESID 43 (R): C 182.100 182.100 179.096 3.004 RESID 43 (R): CA 59.100 59.100 59.242 -0.142 RESID 43 (R): CB 29.400 29.400 30.144 -0.744 RESID 43 (R): H 7.810 7.810 8.227 -0.417 RESID 44 (E): N 122.200 122.200 117.786 4.414 RESID 44 (E): HA 4.050 4.050 4.146 -0.096 RESID 44 (E): C 177.600 177.600 177.533 0.067 RESID 44 (E): CA 59.100 59.100 58.111 0.989 RESID 44 (E): CB 29.500 29.500 29.502 -0.002 RESID 44 (E): H 8.670 8.670 8.009 0.661 RESID 45 (A): N 120.400 120.400 120.375 0.025 RESID 45 (A): HA 4.420 4.420 4.180 0.240 RESID 45 (A): C 177.300 177.300 177.979 -0.679 RESID 45 (A): CA 52.500 52.500 53.062 -0.562 RESID 45 (A): CB 18.400 18.400 19.586 -1.186 RESID 45 (A): H 7.430 7.430 7.707 -0.277 RESID 46 (G): N 106.000 106.000 105.646 0.354 RESID 46 (G): C 173.800 173.800 173.234 0.566 RESID 46 (G): CA 45.300 45.300 44.674 0.626 RESID 46 (G): H 8.080 8.080 7.756 0.324 RESID 47 (I): N 121.500 121.500 118.711 2.789 RESID 47 (I): HA 4.100 4.100 4.371 -0.271 RESID 47 (I): C 174.100 174.100 173.472 0.628 RESID 47 (I): CA 59.700 59.700 60.394 -0.694 RESID 47 (I): CB 41.100 41.100 42.156 -1.056 RESID 47 (I): H 7.180 7.180 7.495 -0.315 RESID 48 (E): N 127.000 127.000 123.878 3.122 RESID 48 (E): HA 5.200 5.200 4.630 0.570 RESID 48 (E): CA 51.300 51.300 52.222 -0.922 RESID 48 (E): CB 29.400 29.400 30.897 -1.497 RESID 48 (E): H 8.440 8.440 8.580 -0.140 RESID 49 (P): HA 4.640 4.640 4.618 0.022 RESID 49 (P): C 175.200 175.200 175.881 -0.681 RESID 49 (P): CA 61.900 61.900 62.496 -0.596 RESID 49 (P): CB 32.700 32.700 32.666 0.034 RESID 50 (H): N 119.000 119.000 119.206 -0.206 RESID 50 (H): HA 4.700 4.700 4.822 -0.122 RESID 50 (H): C 174.200 174.200 174.732 -0.532 RESID 50 (H): CA 55.400 55.400 55.361 0.039 RESID 50 (H): CB 29.100 29.100 32.264 -3.164 RESID 50 (H): H 9.160 9.160 8.504 0.656 RESID 51 (V): N 128.400 128.400 122.339 6.061 RESID 51 (V): HA 4.240 4.240 4.704 -0.464 RESID 51 (V): C 175.600 175.600 175.134 0.466 RESID 51 (V): CA 62.200 62.200 60.987 1.213 RESID 51 (V): CB 32.200 32.200 31.938 0.263 RESID 51 (V): H 8.760 8.760 8.686 0.074 RESID 52 (I): N 129.400 129.400 128.774 0.626 RESID 52 (I): HA 4.220 4.220 4.479 -0.259 RESID 52 (I): C 176.500 176.500 174.684 1.816 RESID 52 (I): CA 60.300 60.300 61.077 -0.777 RESID 52 (I): CB 38.200 38.200 40.014 -1.814 RESID 52 (I): H 9.000 9.000 8.983 0.017 RESID 53 (E): N 129.900 129.900 129.718 0.182 RESID 53 (E): HA 5.130 5.130 4.709 0.421 RESID 53 (E): C 174.200 174.200 175.208 -1.008 RESID 53 (E): CA 55.900 55.900 55.933 -0.033 RESID 53 (E): CB 28.300 28.300 30.626 -2.326 RESID 53 (E): H 9.180 9.180 8.899 0.281 RESID 54 (Y): N 124.200 124.200 123.399 0.801 RESID 54 (Y): HA 5.200 5.200 4.819 0.381 RESID 54 (Y): C 174.200 174.200 174.088 0.112 RESID 54 (Y): CA 54.100 54.100 55.863 -1.763 RESID 54 (Y): CB 38.000 38.000 38.975 -0.975 RESID 54 (Y): H 8.460 8.460 8.470 -0.010 RESID 55 (M): N 121.900 121.900 120.031 1.869 RESID 55 (M): H 7.660 7.660 8.373 -0.713 RESID 56 (K): C 176.700 176.700 176.461 0.239 RESID 56 (K): CA 56.900 56.900 57.886 -0.986 RESID 56 (K): CB 29.200 29.200 31.602 -2.402 RESID 57 (T): N 114.700 114.700 114.666 0.034 RESID 57 (T): HA 4.720 4.720 4.123 0.597 RESID 57 (T): CB 70.500 70.500 67.911 2.589 RESID 57 (T): H 7.940 7.940 7.975 -0.035 RESID 58 (P): HA 4.700 4.700 4.413 0.287 RESID 58 (P): C 177.400 177.400 176.163 1.237 RESID 58 (P): CA 62.800 62.800 63.057 -0.257 RESID 58 (P): CB 32.600 32.600 31.738 0.862 RESID 59 (L): N 125.300 125.300 126.409 -1.109 RESID 59 (L): HA 4.580 4.580 4.809 -0.229 RESID 59 (L): CB 42.300 42.300 41.207 1.093 RESID 59 (L): H 8.760 8.760 8.120 0.640 RESID 60 (P): HA 4.510 4.510 4.564 -0.054 RESID 60 (P): C 178.400 178.400 177.478 0.922 RESID 60 (P): CA 62.100 62.100 62.086 0.014 RESID 60 (P): CB 32.300 32.300 32.467 -0.167 RESID 61 (R): N 125.800 125.800 120.159 5.641 RESID 61 (R): HA 3.700 3.700 3.847 -0.147 RESID 61 (R): C 177.800 177.800 177.748 0.052 RESID 61 (R): CA 60.800 60.800 59.992 0.807 RESID 61 (R): CB 30.400 30.400 29.427 0.973 RESID 61 (R): H 8.980 8.980 8.710 0.270 RESID 62 (D): N 113.300 113.300 119.740 -6.440 RESID 62 (D): HA 4.240 4.240 4.384 -0.144 RESID 62 (D): C 179.100 179.100 178.642 0.458 RESID 62 (D): CA 57.000 57.000 57.321 -0.321 RESID 62 (D): CB 39.700 39.700 40.568 -0.868 RESID 62 (D): H 8.820 8.820 8.700 0.120 RESID 63 (M): N 118.800 118.800 118.080 0.720 RESID 63 (M): HA 4.460 4.460 4.250 0.210 RESID 63 (M): C 177.700 177.700 178.690 -0.990 RESID 63 (M): CA 57.200 57.200 57.483 -0.283 RESID 63 (M): CB 32.500 32.500 32.031 0.469 RESID 63 (M): H 7.340 7.340 7.470 -0.130 RESID 64 (L): N 121.000 121.000 122.248 -1.248 RESID 64 (L): HA 3.960 3.960 4.035 -0.075 RESID 64 (L): C 178.000 178.000 178.428 -0.428 RESID 64 (L): CA 58.300 58.300 58.181 0.119 RESID 64 (L): CB 41.400 41.400 41.481 -0.081 RESID 64 (L): H 7.570 7.570 8.255 -0.685 RESID 65 (V): N 117.200 117.200 119.927 -2.727 RESID 65 (V): HA 3.430 3.430 3.691 -0.261 RESID 65 (V): C 178.500 178.500 177.717 0.783 RESID 65 (V): CA 67.600 67.600 66.224 1.376 RESID 65 (V): CB 32.000 32.000 31.426 0.574 RESID 65 (V): H 8.250 8.250 8.712 -0.462 RESID 66 (E): N 120.200 120.200 120.705 -0.505 RESID 66 (E): HA 4.340 4.340 4.090 0.250 RESID 66 (E): C 178.500 178.500 179.237 -0.737 RESID 66 (E): CA 58.700 58.700 59.716 -1.016 RESID 66 (E): CB 29.200 29.200 29.567 -0.367 RESID 66 (E): H 7.510 7.510 8.015 -0.505 RESID 67 (L): N 121.100 121.100 119.317 1.783 RESID 67 (L): HA 3.990 3.990 4.102 -0.112 RESID 67 (L): C 179.400 179.400 178.979 0.421 RESID 67 (L): CA 58.400 58.400 57.671 0.729 RESID 67 (L): CB 41.800 41.800 42.281 -0.481 RESID 67 (L): H 8.480 8.480 8.020 0.460 RESID 68 (L): N 118.500 118.500 118.299 0.201 RESID 68 (L): HA 3.780 3.780 4.275 -0.495 RESID 68 (L): C 179.100 179.100 178.315 0.785 RESID 68 (L): CA 58.700 58.700 57.615 1.085 RESID 68 (L): CB 41.400 41.400 41.632 -0.232 RESID 68 (L): H 8.250 8.250 8.251 -0.001 RESID 69 (R): N 119.200 119.200 118.314 0.886 RESID 69 (R): HA 4.050 4.050 4.309 -0.259 RESID 69 (R): C 180.400 180.400 178.145 2.255 RESID 69 (R): CA 59.500 59.500 58.279 1.221 RESID 69 (R): CB 30.100 30.100 30.047 0.053 RESID 69 (R): H 7.950 7.950 8.342 -0.392 RESID 70 (Q): N 118.500 118.500 117.240 1.260 RESID 70 (Q): HA 4.030 4.030 4.184 -0.154 RESID 70 (Q): C 179.900 179.900 178.044 1.856 RESID 70 (Q): CA 58.900 58.900 57.650 1.250 RESID 70 (Q): CB 29.400 29.400 28.491 0.909 RESID 70 (Q): H 8.450 8.450 7.867 0.583 RESID 71 (M): N 117.500 117.500 119.117 -1.617 RESID 71 (M): HA 4.140 4.140 4.110 0.030 RESID 71 (M): C 175.200 175.200 176.881 -1.681 RESID 71 (M): CA 58.200 58.200 58.373 -0.173 RESID 71 (M): CB 36.200 36.200 33.016 3.184 RESID 71 (M): H 8.380 8.380 7.912 0.468 RESID 72 (A): N 120.400 120.400 117.462 2.938 RESID 72 (A): HA 4.030 4.030 4.514 -0.484 RESID 72 (A): C 176.600 176.600 176.945 -0.345 RESID 72 (A): CA 52.800 52.800 52.016 0.784 RESID 72 (A): CB 16.500 16.500 21.557 -5.057 RESID 72 (A): H 8.100 8.100 7.494 0.606 RESID 73 (I): N 108.600 108.600 115.389 -6.789 RESID 73 (I): C 174.700 174.700 174.435 0.265 RESID 73 (I): CA 58.900 58.900 58.828 0.072 RESID 73 (I): CB 41.600 41.600 39.431 2.169 RESID 73 (I): H 7.240 7.240 7.905 -0.665 RESID 74 (S): N 116.500 116.500 117.423 -0.923 RESID 74 (S): HA 4.780 4.780 4.525 0.255 RESID 74 (S): CA 55.900 55.900 58.912 -3.012 RESID 74 (S): CB 63.500 63.500 62.749 0.750 RESID 74 (S): H 8.290 8.290 8.473 -0.183 RESID 75 (P): HA 4.760 4.760 4.370 0.390 RESID 75 (P): C 178.200 178.200 177.947 0.253 RESID 75 (P): CA 65.600 65.600 64.470 1.130 RESID 75 (P): CB 32.100 32.100 31.814 0.286 RESID 76 (R): N 114.400 114.400 118.834 -4.434 RESID 76 (R): C 178.100 178.100 176.207 1.893 RESID 76 (R): CA 60.000 60.000 59.093 0.907 RESID 76 (R): CB 29.400 29.400 30.599 -1.199 RESID 76 (R): H 8.340 8.340 7.992 0.348 RESID 77 (A): N 119.400 119.400 118.078 1.322 RESID 77 (A): HA 4.230 4.230 4.565 -0.335 RESID 77 (A): C 178.100 178.100 176.483 1.617 RESID 77 (A): CA 53.800 53.800 51.248 2.552 RESID 77 (A): CB 18.600 18.600 19.265 -0.665 RESID 77 (A): H 7.720 7.720 7.558 0.162 RESID 78 (L): N 119.400 119.400 120.637 -1.237 RESID 78 (L): HA 4.380 4.380 4.499 -0.119 RESID 78 (L): C 174.800 174.800 176.130 -1.330 RESID 78 (L): CA 52.900 52.900 55.450 -2.550 RESID 78 (L): CB 44.100 44.100 43.352 0.748 RESID 78 (L): H 7.610 7.610 7.107 0.503 RESID 79 (L): N 118.700 118.700 121.132 -2.432 RESID 79 (L): HA 4.650 4.650 3.960 0.690 RESID 79 (L): C 178.900 178.900 176.693 2.207 RESID 79 (L): CA 55.100 55.100 55.140 -0.040 RESID 79 (L): CB 44.600 44.600 39.352 5.248 RESID 79 (L): H 7.220 7.220 7.400 -0.180 RESID 80 (R): N 124.000 124.000 124.475 -0.475 RESID 80 (R): HA 4.220 4.220 4.058 0.162 RESID 80 (R): C 174.800 174.800 176.822 -2.022 RESID 80 (R): CA 56.200 56.200 56.125 0.075 RESID 80 (R): CB 30.700 30.700 30.801 -0.101 RESID 80 (R): H 8.780 8.780 8.056 0.724 RESID 81 (A): N 124.400 124.400 122.865 1.535 RESID 81 (A): HA 2.490 2.490 4.244 -1.754 RESID 81 (A): C 177.600 177.600 178.639 -1.039 RESID 81 (A): CA 52.700 52.700 55.033 -2.333 RESID 81 (A): CB 18.600 18.600 19.008 -0.408 RESID 81 (A): H 7.420 7.420 8.385 -0.965 RESID 82 (K): N 114.500 114.500 117.371 -2.871 RESID 82 (K): HA 4.250 4.250 4.041 0.209 RESID 82 (K): C 177.700 177.700 178.216 -0.516 RESID 82 (K): CA 55.800 55.800 57.931 -2.131 RESID 82 (K): CB 31.400 31.400 31.970 -0.570 RESID 82 (K): H 8.190 8.190 8.584 -0.394 RESID 83 (E): N 118.700 118.700 119.689 -0.989 RESID 83 (E): HA 4.200 4.200 4.342 -0.142 RESID 83 (E): CA 55.800 55.800 55.065 0.735 RESID 83 (E): CB 29.300 29.300 27.210 2.090 RESID 83 (E): H 7.120 7.120 7.832 -0.712 RESID 84 (A): HA 4.210 4.210 3.899 0.311 RESID 84 (A): C 180.900 180.900 179.099 1.801 RESID 84 (A): CA 55.700 55.700 55.823 -0.123 RESID 84 (A): CB 17.800 17.800 18.693 -0.893 RESID 85 (R): N 115.800 115.800 118.568 -2.768 RESID 85 (R): HA 4.060 4.060 3.963 0.097 RESID 85 (R): C 178.200 178.200 178.385 -0.185 RESID 85 (R): CA 56.900 56.900 58.666 -1.766 RESID 85 (R): CB 29.900 29.900 29.358 0.542 RESID 85 (R): H 9.280 9.280 8.257 1.023 RESID 86 (Y): N 118.300 118.300 120.491 -2.191 RESID 86 (Y): HA 3.840 3.840 4.074 -0.234 RESID 86 (Y): C 176.500 176.500 176.641 -0.141 RESID 86 (Y): CA 61.200 61.200 61.739 -0.539 RESID 86 (Y): CB 38.200 38.200 37.710 0.490 RESID 86 (Y): H 7.270 7.270 8.677 -1.407 RESID 87 (A): N 120.500 120.500 120.132 0.368 RESID 87 (A): HA 4.340 4.340 3.933 0.407 RESID 87 (A): C 181.900 181.900 180.353 1.547 RESID 87 (A): CA 54.400 54.400 53.946 0.454 RESID 87 (A): CB 18.400 18.400 18.065 0.335 RESID 87 (A): H 7.110 7.110 7.667 -0.557 RESID 88 (E): N 119.500 119.500 120.223 -0.723 RESID 88 (E): HA 3.980 3.980 3.979 0.001 RESID 88 (E): C 178.800 178.800 178.474 0.326 RESID 88 (E): CA 59.300 59.300 58.885 0.415 RESID 88 (E): CB 30.500 30.500 29.677 0.823 RESID 88 (E): H 8.240 8.240 8.191 0.049 RESID 89 (L): N 115.100 115.100 117.156 -2.056 RESID 89 (L): HA 4.280 4.280 4.230 0.050 RESID 89 (L): C 176.900 176.900 177.414 -0.514 RESID 89 (L): CA 54.500 54.500 55.497 -0.997 RESID 89 (L): CB 42.800 42.800 42.406 0.394 RESID 89 (L): H 7.430 7.430 7.888 -0.458 RESID 90 (G): N 108.200 108.200 106.082 2.118 RESID 90 (G): C 176.900 176.900 175.706 1.194 RESID 90 (G): CA 47.000 47.000 45.526 1.474 RESID 90 (G): H 7.690 7.690 7.746 -0.056 RESID 91 (L): N 113.000 113.000 119.396 -6.396 RESID 91 (L): HA 3.770 3.770 4.043 -0.273 RESID 91 (L): CA 55.700 55.700 56.658 -0.958 RESID 91 (L): CB 39.300 39.300 41.064 -1.764 RESID 91 (L): H 7.000 7.000 7.384 -0.384 RESID 92 (D): N 117.000 117.000 114.833 2.167 RESID 92 (D): HA 4.440 4.440 4.546 -0.106 RESID 92 (D): C 175.400 175.400 176.127 -0.727 RESID 92 (D): CA 54.800 54.800 55.130 -0.330 RESID 92 (D): CB 40.700 40.700 40.428 0.272 RESID 92 (D): H 8.510 8.510 7.829 0.681 RESID 93 (D): N 120.600 120.600 120.926 -0.326 RESID 93 (D): HA 4.580 4.580 4.596 -0.016 RESID 93 (D): C 176.000 176.000 176.969 -0.969 RESID 93 (D): CA 52.100 52.100 53.938 -1.838 RESID 93 (D): CB 41.500 41.500 41.135 0.365 RESID 93 (D): H 7.000 7.000 7.597 -0.597 RESID 94 (P): HA 4.300 4.300 4.288 0.012 RESID 94 (P): C 178.100 178.100 177.765 0.335 RESID 94 (P): CA 63.800 63.800 64.738 -0.938 RESID 94 (P): CB 32.200 32.200 32.212 -0.012 RESID 95 (A): N 121.900 121.900 119.395 2.505 RESID 95 (A): HA 4.270 4.270 4.191 0.079 RESID 95 (A): C 178.400 178.400 178.322 0.078 RESID 95 (A): CA 52.500 52.500 53.081 -0.581 RESID 95 (A): CB 19.200 19.200 18.435 0.765 RESID 95 (A): H 8.610 8.610 8.079 0.531 RESID 96 (L): N 117.600 117.600 118.949 -1.349 RESID 96 (L): HA 4.170 4.170 4.251 -0.081 RESID 96 (L): C 177.600 177.600 177.040 0.560 RESID 96 (L): CA 55.500 55.500 55.445 0.055 RESID 96 (L): CB 42.400 42.400 42.388 0.012 RESID 96 (L): H 7.010 7.010 7.450 -0.440 RESID 97 (S): N 119.200 119.200 111.770 7.430 RESID 97 (S): HA 4.360 4.360 4.708 -0.348 RESID 97 (S): C 174.400 174.400 174.262 0.138 RESID 97 (S): CA 57.300 57.300 57.153 0.147 RESID 97 (S): CB 64.900 64.900 66.015 -1.115 RESID 97 (S): H 8.620 8.620 8.111 0.509 RESID 98 (D): N 122.000 122.000 122.951 -0.951 RESID 98 (D): HA 4.270 4.270 4.326 -0.056 RESID 98 (D): C 178.100 178.100 178.147 -0.047 RESID 98 (D): CA 57.800 57.800 57.627 0.173 RESID 98 (D): CB 40.100 40.100 40.443 -0.343 RESID 98 (D): H 9.050 9.050 8.919 0.131 RESID 99 (E): N 116.100 116.100 119.743 -3.643 RESID 99 (E): HA 3.790 3.790 4.054 -0.264 RESID 99 (E): C 176.800 176.800 179.090 -2.290 RESID 99 (E): CA 59.900 59.900 59.414 0.486 RESID 99 (E): CB 29.200 29.200 29.262 -0.062 RESID 99 (E): H 8.250 8.250 8.773 -0.523 RESID 100 (V): N 118.000 118.000 117.598 0.402 RESID 100 (V): HA 3.810 3.810 3.812 -0.002 RESID 100 (V): C 179.200 179.200 178.093 1.107 RESID 100 (V): CA 65.600 65.600 65.670 -0.070 RESID 100 (V): CB 31.400 31.400 31.234 0.166 RESID 100 (V): H 7.290 7.290 7.455 -0.165 RESID 101 (L): N 120.100 120.100 121.012 -0.912 RESID 101 (L): HA 3.950 3.950 4.051 -0.101 RESID 101 (L): CA 58.100 58.100 58.008 0.092 RESID 101 (L): CB 41.500 41.500 40.770 0.730 RESID 101 (L): H 7.610 7.610 7.967 -0.357 RESID 102 (I): N 118.900 118.900 120.022 -1.122 RESID 102 (I): HA 3.420 3.420 3.560 -0.140 RESID 102 (I): C 177.700 177.700 177.579 0.121 RESID 102 (I): CA 66.400 66.400 66.420 -0.020 RESID 102 (I): CB 38.500 38.500 37.706 0.794 RESID 102 (I): H 8.260 8.260 8.581 -0.321 RESID 103 (D): N 118.000 118.000 119.886 -1.886 RESID 103 (D): HA 4.320 4.320 4.230 0.090 RESID 103 (D): C 179.400 179.400 178.429 0.971 RESID 103 (D): CA 57.800 57.800 57.750 0.050 RESID 103 (D): CB 40.100 40.100 40.820 -0.720 RESID 103 (D): H 8.080 8.080 8.114 -0.034 RESID 104 (A): N 121.500 121.500 121.294 0.206 RESID 104 (A): HA 4.070 4.070 4.066 0.004 RESID 104 (A): C 179.900 179.900 179.243 0.657 RESID 104 (A): CA 55.400 55.400 54.994 0.406 RESID 104 (A): CB 17.700 17.700 18.791 -1.091 RESID 104 (A): H 8.210 8.210 7.957 0.253 RESID 105 (M): N 115.800 115.800 119.372 -3.572 RESID 105 (M): HA 3.940 3.940 4.128 -0.188 RESID 105 (M): C 176.700 176.700 178.415 -1.715 RESID 105 (M): CA 59.500 59.500 59.004 0.496 RESID 105 (M): CB 35.400 35.400 33.001 2.399 RESID 105 (M): H 7.520 7.520 7.767 -0.247 RESID 106 (I): N 118.100 118.100 116.207 1.893 RESID 106 (I): HA 4.020 4.020 3.882 0.138 RESID 106 (I): C 178.200 178.200 177.501 0.699 RESID 106 (I): CA 62.000 62.000 63.153 -1.153 RESID 106 (I): CB 36.700 36.700 36.766 -0.066 RESID 106 (I): H 7.730 7.730 8.395 -0.665 RESID 107 (S): N 112.400 112.400 113.388 -0.988 RESID 107 (S): HA 4.340 4.340 4.434 -0.094 RESID 107 (S): C 174.800 174.800 174.895 -0.095 RESID 107 (S): CA 60.400 60.400 59.402 0.998 RESID 107 (S): CB 64.000 64.000 64.025 -0.025 RESID 107 (S): H 8.160 8.160 7.438 0.722 RESID 108 (N): N 116.400 116.400 119.891 -3.491 RESID 108 (N): HA 5.290 5.290 4.975 0.315 RESID 108 (N): CA 51.100 51.100 52.078 -0.978 RESID 108 (N): CB 40.200 40.200 38.688 1.512 RESID 108 (N): H 7.700 7.700 7.761 -0.061 RESID 109 (P): HA 4.770 4.770 4.333 0.437 RESID 109 (P): CA 65.800 65.800 64.869 0.931 RESID 109 (P): CB 32.200 32.200 31.532 0.668 RESID 110 (V): N 119.100 119.100 114.704 4.396 RESID 110 (V): HA 4.050 4.050 3.901 0.149 RESID 110 (V): C 175.200 175.200 176.314 -1.114 RESID 110 (V): CA 64.600 64.600 63.917 0.683 RESID 110 (V): CB 31.200 31.200 29.829 1.371 RESID 110 (V): H 8.280 8.280 7.930 0.350 RESID 111 (L): N 115.200 115.200 112.176 3.024 RESID 111 (L): CA 55.400 55.400 55.007 0.393 RESID 111 (L): CB 44.200 44.200 41.906 2.295 RESID 111 (L): H 8.420 8.420 7.262 1.158 RESID 112 (M): N 118.900 118.900 120.893 -1.993 RESID 112 (M): HA 4.060 4.060 4.260 -0.200 RESID 112 (M): CA 56.500 56.500 56.740 -0.240 RESID 112 (M): CB 35.600 35.600 31.425 4.175 RESID 112 (M): H 7.940 7.940 7.694 0.246 RESID 113 (N): N 125.800 125.800 121.993 3.807 RESID 113 (N): HA 4.640 4.640 4.711 -0.071 RESID 113 (N): C 170.700 170.700 175.465 -4.765 RESID 113 (N): CA 52.200 52.200 53.105 -0.905 RESID 113 (N): CB 36.900 36.900 38.580 -1.680 RESID 113 (N): H 9.140 9.140 8.267 0.873 RESID 114 (R): N 113.200 113.200 120.940 -7.740 RESID 114 (R): CA 53.800 53.800 58.610 -4.810 RESID 114 (R): CB 30.800 30.800 28.696 2.104 RESID 114 (R): H 7.970 7.970 8.153 -0.183 RESID 115 (P): HA 4.820 4.820 4.260 0.560 RESID 115 (P): C 175.400 175.400 175.943 -0.543 RESID 115 (P): CA 62.600 62.600 62.481 0.119 RESID 115 (P): CB 33.400 33.400 30.554 2.846 RESID 116 (V): N 124.500 124.500 126.857 -2.357 RESID 116 (V): HA 5.080 5.080 4.358 0.722 RESID 116 (V): C 174.500 174.500 174.023 0.477 RESID 116 (V): CA 62.500 62.500 61.458 1.042 RESID 116 (V): CB 33.000 33.000 35.652 -2.652 RESID 116 (V): H 7.840 7.840 8.892 -1.052 RESID 117 (V): N 128.000 128.000 127.609 0.391 RESID 117 (V): HA 4.780 4.780 4.435 0.345 RESID 117 (V): CA 61.000 61.000 59.572 1.428 RESID 117 (V): CB 34.800 34.800 34.197 0.603 RESID 117 (V): H 8.670 8.670 9.070 -0.400 RESID 118 (V): N 125.700 125.700 129.769 -4.069 RESID 118 (V): C 175.700 175.700 174.942 0.758 RESID 118 (V): CA 61.200 61.200 61.174 0.026 RESID 118 (V): CB 35.000 35.000 32.175 2.825 RESID 118 (V): H 9.110 9.110 9.100 0.010 RESID 119 (T): N 118.500 118.500 118.663 -0.163 RESID 119 (T): HA 5.490 5.490 4.946 0.544 RESID 119 (T): CA 58.800 58.800 58.571 0.229 RESID 119 (T): CB 69.800 69.800 69.615 0.185 RESID 119 (T): H 9.370 9.370 8.624 0.746 RESID 120 (P): HA 4.480 4.480 4.498 -0.018 RESID 120 (P): C 177.800 177.800 176.963 0.837 RESID 120 (P): CA 65.100 65.100 64.456 0.645 RESID 120 (P): CB 32.300 32.300 31.869 0.431 RESID 121 (K): N 113.600 113.600 116.654 -3.054 RESID 121 (K): HA 4.260 4.260 4.423 -0.163 RESID 121 (K): C 176.400 176.400 176.293 0.107 RESID 121 (K): CA 57.200 57.200 56.128 1.072 RESID 121 (K): CB 33.800 33.800 33.569 0.230 RESID 121 (K): H 8.360 8.360 8.185 0.175 RESID 122 (G): N 108.400 108.400 107.224 1.176 RESID 122 (G): C 169.500 169.500 172.362 -2.862 RESID 122 (G): CA 45.100 45.100 45.031 0.069 RESID 122 (G): H 7.900 7.900 7.629 0.271 RESID 123 (V): N 117.100 117.100 120.222 -3.122 RESID 123 (V): HA 5.460 5.460 4.736 0.724 RESID 123 (V): C 176.100 176.100 174.464 1.636 RESID 123 (V): CA 60.000 60.000 60.148 -0.148 RESID 123 (V): CB 34.800 34.800 35.031 -0.230 RESID 123 (V): H 8.080 8.080 8.260 -0.180 RESID 124 (R): N 122.300 122.300 127.459 -5.159 RESID 124 (R): HA 4.660 4.660 4.529 0.131 RESID 124 (R): C 174.800 174.800 173.811 0.989 RESID 124 (R): CA 54.400 54.400 54.285 0.115 RESID 124 (R): CB 35.900 35.900 34.075 1.825 RESID 124 (R): H 8.510 8.510 8.688 -0.178 RESID 125 (L): N 125.500 125.500 123.181 2.319 RESID 125 (L): HA 4.600 4.600 4.467 0.133 RESID 125 (L): C 176.500 176.500 177.126 -0.626 RESID 125 (L): CA 54.700 54.700 54.772 -0.071 RESID 125 (L): CB 40.900 40.900 41.689 -0.789 RESID 125 (L): H 8.860 8.860 8.654 0.206 RESID 126 (C): N 129.700 129.700 122.741 6.959 RESID 126 (C): HA 4.490 4.490 4.181 0.309 RESID 126 (C): C 172.000 172.000 174.562 -2.562 RESID 126 (C): CA 59.900 59.900 59.481 0.419 RESID 126 (C): CB 27.300 27.300 28.213 -0.913 RESID 126 (C): H 8.540 8.540 8.463 0.077 RESID 127 (R): N 117.500 117.500 118.826 -1.326 RESID 127 (R): HA 4.190 4.190 4.665 -0.475 RESID 127 (R): CA 53.200 53.200 53.288 -0.088 RESID 127 (R): CB 33.400 33.400 32.502 0.898 RESID 127 (R): H 6.930 6.930 7.110 -0.180 RESID 128 (P): C 177.100 177.100 177.101 -0.001 RESID 128 (P): CA 63.200 63.200 62.343 0.857 RESID 128 (P): CB 35.300 35.300 32.598 2.702 RESID 129 (A): N 124.000 124.000 120.589 3.411 RESID 129 (A): HA 3.850 3.850 4.066 -0.216 RESID 129 (A): C 177.700 177.700 180.063 -2.363 RESID 129 (A): CA 55.200 55.200 54.923 0.277 RESID 129 (A): CB 19.900 19.900 18.479 1.421 RESID 129 (A): H 9.320 9.320 8.541 0.779 RESID 130 (E): N 111.600 111.600 117.788 -6.188 RESID 130 (E): HA 3.840 3.840 4.031 -0.191 RESID 130 (E): C 178.200 178.200 178.699 -0.499 RESID 130 (E): CA 60.500 60.500 59.386 1.115 RESID 130 (E): CB 28.100 28.100 29.421 -1.321 RESID 130 (E): H 9.490 9.490 8.787 0.703 RESID 131 (T): N 116.100 116.100 114.123 1.977 RESID 131 (T): HA 4.040 4.040 4.073 -0.033 RESID 131 (T): C 175.800 175.800 176.627 -0.827 RESID 131 (T): CA 65.600 65.600 65.641 -0.041 RESID 131 (T): CB 69.800 69.800 68.825 0.975 RESID 131 (T): H 7.940 7.940 7.644 0.296 RESID 132 (V): N 119.200 119.200 122.350 -3.150 RESID 132 (V): HA 3.880 3.880 3.688 0.192 RESID 132 (V): C 176.500 176.500 177.201 -0.701 RESID 132 (V): CA 64.100 64.100 65.658 -1.558 RESID 132 (V): CB 32.400 32.400 31.490 0.910 RESID 132 (V): H 8.130 8.130 7.619 0.511 RESID 133 (Q): N 118.500 118.500 118.073 0.427 RESID 133 (Q): HA 3.850 3.850 4.117 -0.267 RESID 133 (Q): C 178.500 178.500 177.654 0.846 RESID 133 (Q): CA 58.800 58.800 58.351 0.449 RESID 133 (Q): CB 28.000 28.000 28.316 -0.316 RESID 133 (Q): H 7.690 7.690 8.127 -0.437 RESID 134 (E): N 115.200 115.200 119.405 -4.205 RESID 134 (E): HA 4.140 4.140 4.178 -0.038 RESID 134 (E): C 177.000 177.000 178.229 -1.229 RESID 134 (E): CA 57.800 57.800 57.902 -0.102 RESID 134 (E): CB 29.900 29.900 29.771 0.129 RESID 134 (E): H 7.620 7.620 7.716 -0.096 RESID 135 (L): N 115.600 115.600 119.990 -4.390 RESID 135 (L): HA 4.220 4.220 4.192 0.028 RESID 135 (L): C 176.100 176.100 176.486 -0.386 RESID 135 (L): CA 53.800 53.800 56.547 -2.747 RESID 135 (L): CB 43.300 43.300 43.063 0.237 RESID 135 (L): H 7.740 7.740 7.847 -0.107 N HA C CA CB H RESID 10 (G): 0.103 ----- 1.567 0.366 ----- -0.126 RESID 11 (T): -2.472 -0.532 ----- 0.424 -0.267 -0.376 RESID 12 (L): 0.556 -0.606 2.293 1.777 -2.649 -0.251 RESID 13 (E): 1.379 -0.904 1.881 1.550 -2.598 -0.307 RESID 14 (A): 0.738 -0.167 2.505 0.690 -0.903 0.047 RESID 15 (Q): -2.352 -0.299 2.296 -0.210 -1.013 -0.201 RESID 16 (T): -3.679 -0.299 1.165 -0.173 -0.090 -0.174 RESID 17 (Q): 0.376 ----- 1.358 -0.730 -0.019 -0.037 RESID 18 (G): -2.128 ----- ----- -0.213 ----- -0.004 RESID 19 (P): ----- -0.091 1.062 0.765 0.073 ----- RESID 20 (G): -0.753 ----- -0.031 0.614 ----- 0.177 RESID 21 (S): -2.996 -0.164 0.222 1.027 0.512 -0.324 RESID 22 (M): 1.293 0.078 -0.361 -0.918 1.258 0.623 RESID 23 (D): -1.260 -0.330 ----- 1.350 -0.050 -0.423 RESID 24 (V): 3.288 0.466 0.261 -0.454 -0.269 0.477 RESID 25 (T): 0.932 0.234 -0.985 0.696 0.957 0.502 RESID 26 (I): 0.184 0.708 -1.948 -0.275 2.178 -0.086 RESID 27 (Y): 6.098 -0.405 ----- 2.783 -2.402 0.031 RESID 29 (N): ----- ----- ----- ----- 4.595 ----- RESID 30 (P): ----- 0.468 1.271 1.236 2.257 ----- RESID 31 (V): -11.366 -0.101 -0.782 0.909 -2.264 -1.039 RESID 32 (C): 2.237 0.138 ----- -0.758 2.706 -1.147 RESID 33 (G): ----- ----- 1.541 0.899 ----- ----- RESID 34 (T): 4.271 0.232 -0.348 0.449 -0.343 0.983 RESID 35 (S): 7.195 ----- 1.381 2.254 0.749 1.324 RESID 36 (R): -7.264 -0.072 0.771 1.845 1.054 0.448 RESID 37 (K): 1.465 0.055 0.579 0.654 0.803 0.107 RESID 38 (V): 1.141 0.030 -0.565 -0.260 0.136 0.595 RESID 39 (L): 0.594 ----- -1.083 0.606 0.437 0.033 RESID 40 (G): -4.020 ----- 0.174 0.325 ----- -0.313 RESID 41 (M): 0.325 -0.117 0.194 1.406 1.410 0.348 RESID 42 (I): 0.983 -0.013 -0.356 0.892 1.791 -0.030 RESID 43 (R): -2.029 ----- 3.004 -0.142 -0.744 -0.417 RESID 44 (E): 4.414 -0.096 0.067 0.989 -0.002 0.661 RESID 45 (A): 0.025 0.240 -0.679 -0.562 -1.186 -0.277 RESID 46 (G): 0.354 ----- 0.566 0.626 ----- 0.324 RESID 47 (I): 2.789 -0.271 0.628 -0.694 -1.056 -0.315 RESID 48 (E): 3.122 0.570 ----- -0.922 -1.497 -0.140 RESID 49 (P): ----- 0.022 -0.681 -0.596 0.034 ----- RESID 50 (H): -0.206 -0.122 -0.532 0.039 -3.164 0.656 RESID 51 (V): 6.061 -0.464 0.466 1.213 0.263 0.074 RESID 52 (I): 0.626 -0.259 1.816 -0.777 -1.814 0.017 RESID 53 (E): 0.182 0.421 -1.008 -0.033 -2.326 0.281 RESID 54 (Y): 0.801 0.381 0.112 -1.763 -0.975 -0.010 RESID 55 (M): 1.869 ----- ----- ----- ----- -0.713 RESID 56 (K): ----- ----- 0.239 -0.986 -2.402 ----- RESID 57 (T): 0.034 0.597 ----- ----- 2.589 -0.035 RESID 58 (P): ----- 0.287 1.237 -0.257 0.862 ----- RESID 59 (L): -1.109 -0.229 ----- ----- 1.093 0.640 RESID 60 (P): ----- -0.054 0.922 0.014 -0.167 ----- RESID 61 (R): 5.641 -0.147 0.052 0.807 0.973 0.270 RESID 62 (D): -6.440 -0.144 0.458 -0.321 -0.868 0.120 RESID 63 (M): 0.720 0.210 -0.990 -0.283 0.469 -0.130 RESID 64 (L): -1.248 -0.075 -0.428 0.119 -0.081 -0.685 RESID 65 (V): -2.727 -0.261 0.783 1.376 0.574 -0.462 RESID 66 (E): -0.505 0.250 -0.737 -1.016 -0.367 -0.505 RESID 67 (L): 1.783 -0.112 0.421 0.729 -0.481 0.460 RESID 68 (L): 0.201 -0.495 0.785 1.085 -0.232 -0.001 RESID 69 (R): 0.886 -0.259 2.255 1.221 0.053 -0.392 RESID 70 (Q): 1.260 -0.154 1.856 1.250 0.909 0.583 RESID 71 (M): -1.617 0.030 -1.681 -0.173 3.184 0.468 RESID 72 (A): 2.938 -0.484 -0.345 0.784 -5.057 0.606 RESID 73 (I): -6.789 ----- 0.265 0.072 2.169 -0.665 RESID 74 (S): -0.923 0.255 ----- -3.012 0.750 -0.183 RESID 75 (P): ----- 0.390 0.253 1.130 0.286 ----- RESID 76 (R): -4.434 ----- 1.893 0.907 -1.199 0.348 RESID 77 (A): 1.322 -0.335 1.617 2.552 -0.665 0.162 RESID 78 (L): -1.237 -0.119 -1.330 -2.550 0.748 0.503 RESID 79 (L): -2.432 0.690 2.207 -0.040 5.248 -0.180 RESID 80 (R): -0.475 0.162 -2.022 0.075 -0.101 0.724 RESID 81 (A): 1.535 -1.754 -1.039 -2.333 -0.408 -0.965 RESID 82 (K): -2.871 0.209 -0.516 -2.131 -0.570 -0.394 RESID 83 (E): -0.989 -0.142 ----- 0.735 2.090 -0.712 RESID 84 (A): ----- 0.311 1.801 -0.123 -0.893 ----- RESID 85 (R): -2.768 0.097 -0.185 -1.766 0.542 1.023 RESID 86 (Y): -2.191 -0.234 -0.141 -0.539 0.490 -1.407 RESID 87 (A): 0.368 0.407 1.547 0.454 0.335 -0.557 RESID 88 (E): -0.723 0.001 0.326 0.415 0.823 0.049 RESID 89 (L): -2.056 0.050 -0.514 -0.997 0.394 -0.458 RESID 90 (G): 2.118 ----- 1.194 1.474 ----- -0.056 RESID 91 (L): -6.396 -0.273 ----- -0.958 -1.764 -0.384 RESID 92 (D): 2.167 -0.106 -0.727 -0.330 0.272 0.681 RESID 93 (D): -0.326 -0.016 -0.969 -1.838 0.365 -0.597 RESID 94 (P): ----- 0.012 0.335 -0.938 -0.012 ----- RESID 95 (A): 2.505 0.079 0.078 -0.581 0.765 0.531 RESID 96 (L): -1.349 -0.081 0.560 0.055 0.012 -0.440 RESID 97 (S): 7.430 -0.348 0.138 0.147 -1.115 0.509 RESID 98 (D): -0.951 -0.056 -0.047 0.173 -0.343 0.131 RESID 99 (E): -3.643 -0.264 -2.290 0.486 -0.062 -0.523 RESID 100 (V): 0.402 -0.002 1.107 -0.070 0.166 -0.165 RESID 101 (L): -0.912 -0.101 ----- 0.092 0.730 -0.357 RESID 102 (I): -1.122 -0.140 0.121 -0.020 0.794 -0.321 RESID 103 (D): -1.886 0.090 0.971 0.050 -0.720 -0.034 RESID 104 (A): 0.206 0.004 0.657 0.406 -1.091 0.253 RESID 105 (M): -3.572 -0.188 -1.715 0.496 2.399 -0.247 RESID 106 (I): 1.893 0.138 0.699 -1.153 -0.066 -0.665 RESID 107 (S): -0.988 -0.094 -0.095 0.998 -0.025 0.722 RESID 108 (N): -3.491 0.315 ----- -0.978 1.512 -0.061 RESID 109 (P): ----- 0.437 ----- 0.931 0.668 ----- RESID 110 (V): 4.396 0.149 -1.114 0.683 1.371 0.350 RESID 111 (L): 3.024 ----- ----- 0.393 2.295 1.158 RESID 112 (M): -1.993 -0.200 ----- -0.240 4.175 0.246 RESID 113 (N): 3.807 -0.071 -4.765 -0.905 -1.680 0.873 RESID 114 (R): -7.740 ----- ----- -4.810 2.104 -0.183 RESID 115 (P): ----- 0.560 -0.543 0.119 2.846 ----- RESID 116 (V): -2.357 0.722 0.477 1.042 -2.652 -1.052 RESID 117 (V): 0.391 0.345 ----- 1.428 0.603 -0.400 RESID 118 (V): -4.069 ----- 0.758 0.026 2.825 0.010 RESID 119 (T): -0.163 0.544 ----- 0.229 0.185 0.746 RESID 120 (P): ----- -0.018 0.837 0.645 0.431 ----- RESID 121 (K): -3.054 -0.163 0.107 1.072 0.230 0.175 RESID 122 (G): 1.176 ----- -2.862 0.069 ----- 0.271 RESID 123 (V): -3.122 0.724 1.636 -0.148 -0.230 -0.180 RESID 124 (R): -5.159 0.131 0.989 0.115 1.825 -0.178 RESID 125 (L): 2.319 0.133 -0.626 -0.071 -0.789 0.206 RESID 126 (C): 6.959 0.309 -2.562 0.419 -0.913 0.077 RESID 127 (R): -1.326 -0.475 ----- -0.088 0.898 -0.180 RESID 128 (P): ----- ----- -0.001 0.857 2.702 ----- RESID 129 (A): 3.411 -0.216 -2.363 0.277 1.421 0.779 RESID 130 (E): -6.188 -0.191 -0.499 1.115 -1.321 0.703 RESID 131 (T): 1.977 -0.033 -0.827 -0.041 0.975 0.296 RESID 132 (V): -3.150 0.192 -0.701 -1.558 0.910 0.511 RESID 133 (Q): 0.427 -0.267 0.846 0.449 -0.316 -0.437 RESID 134 (E): -4.205 -0.038 -1.229 -0.102 0.129 -0.096 RESID 135 (L): -4.390 0.028 -0.386 -2.747 0.237 -0.107 DATA CS_STAT_INFO N RMS: 3.243 ppm Count: 110 Average Difference: 0.354 +/- 3.238 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 118 Average Difference: -0.020 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 1.292 ppm Count: 104 Average Difference: -0.159 +/- 1.288 ppm DATA CS_STAT_INFO CA RMS: 1.107 ppm Count: 122 Average Difference: -0.092 +/- 1.107 ppm DATA CS_STAT_INFO CB RMS: 1.579 ppm Count: 117 Average Difference: -0.217 +/- 1.571 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 110 Average Difference: -0.016 +/- 0.508 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 9 (M): C 176.700 176.700 174.070 2.630 RESID 9 (M): CA 55.600 55.600 55.789 -0.189 RESID 9 (M): CB 32.700 32.700 34.632 -1.932 RESID 10 (G): N 109.800 109.800 110.864 -1.064 RESID 10 (G): C 174.400 174.400 172.419 1.981 RESID 10 (G): CA 45.300 45.300 44.636 0.664 RESID 10 (G): H 8.480 8.480 8.931 -0.451 RESID 11 (T): N 113.500 113.500 115.388 -1.888 RESID 11 (T): HA 4.330 4.330 5.049 -0.719 RESID 11 (T): CA 62.100 62.100 61.679 0.421 RESID 11 (T): CB 69.900 69.900 71.104 -1.204 RESID 11 (T): H 8.080 8.080 8.480 -0.400 RESID 12 (L): N 123.900 123.900 122.325 1.575 RESID 12 (L): HA 4.310 4.310 5.092 -0.782 RESID 12 (L): C 177.700 177.700 175.243 2.457 RESID 12 (L): CA 55.800 55.800 54.204 1.596 RESID 12 (L): CB 42.200 42.200 44.859 -2.659 RESID 12 (L): H 8.390 8.390 9.006 -0.616 RESID 13 (E): N 121.300 121.300 119.908 1.392 RESID 13 (E): HA 4.200 4.200 5.185 -0.985 RESID 13 (E): C 176.500 176.500 174.419 2.081 RESID 13 (E): CA 57.100 57.100 55.361 1.739 RESID 13 (E): CB 29.900 29.900 31.899 -1.999 RESID 13 (E): H 8.430 8.430 8.998 -0.568 RESID 14 (A): N 124.100 124.100 122.915 1.185 RESID 14 (A): HA 4.270 4.270 5.008 -0.738 RESID 14 (A): C 177.900 177.900 175.536 2.364 RESID 14 (A): CA 52.800 52.800 51.848 0.952 RESID 14 (A): CB 19.200 19.200 21.311 -2.111 RESID 14 (A): H 8.270 8.270 8.590 -0.320 RESID 15 (Q): N 118.900 118.900 119.313 -0.413 RESID 15 (Q): HA 4.240 4.240 4.926 -0.686 RESID 15 (Q): C 176.500 176.500 173.628 2.872 RESID 15 (Q): CA 55.800 55.800 55.824 -0.024 RESID 15 (Q): CB 29.400 29.400 31.265 -1.865 RESID 15 (Q): H 8.360 8.360 8.936 -0.576 RESID 16 (T): N 114.900 114.900 117.614 -2.714 RESID 16 (T): HA 4.360 4.360 4.725 -0.365 RESID 16 (T): C 174.600 174.600 172.772 1.828 RESID 16 (T): CA 61.900 61.900 61.864 0.036 RESID 16 (T): CB 69.800 69.800 70.169 -0.369 RESID 16 (T): H 8.190 8.190 8.688 -0.498 RESID 17 (Q): N 122.100 122.100 120.871 1.229 RESID 17 (Q): C 176.100 176.100 173.833 2.267 RESID 17 (Q): CA 55.700 55.700 55.449 0.251 RESID 17 (Q): CB 29.700 29.700 29.921 -0.221 RESID 17 (Q): H 8.440 8.440 8.460 -0.020 RESID 18 (G): N 110.100 110.100 108.688 1.412 RESID 18 (G): CA 44.700 44.700 44.917 -0.217 RESID 18 (G): H 8.370 8.370 8.435 -0.065 RESID 19 (P): HA 4.440 4.440 4.615 -0.175 RESID 19 (P): C 177.700 177.700 177.490 0.210 RESID 19 (P): CA 63.700 63.700 62.528 1.172 RESID 19 (P): CB 32.400 32.400 32.463 -0.063 RESID 20 (G): N 109.200 109.200 107.979 1.221 RESID 20 (G): C 174.400 174.400 173.806 0.594 RESID 20 (G): CA 45.400 45.400 44.853 0.547 RESID 20 (G): H 8.620 8.620 8.555 0.065 RESID 21 (S): N 115.000 115.000 115.486 -0.486 RESID 21 (S): HA 4.420 4.420 4.578 -0.158 RESID 21 (S): C 174.600 174.600 173.988 0.612 RESID 21 (S): CA 58.600 58.600 57.390 1.210 RESID 21 (S): CB 64.100 64.100 63.490 0.610 RESID 21 (S): H 8.180 8.180 8.300 -0.120 RESID 22 (M): N 121.500 121.500 122.502 -1.002 RESID 22 (M): HA 4.440 4.440 4.740 -0.300 RESID 22 (M): C 175.100 175.100 175.079 0.021 RESID 22 (M): CA 55.600 55.600 55.686 -0.086 RESID 22 (M): CB 33.600 33.600 32.087 1.513 RESID 22 (M): H 8.340 8.340 8.325 0.015 RESID 23 (D): N 123.000 123.000 124.656 -1.656 RESID 23 (D): HA 4.610 4.610 4.892 -0.282 RESID 23 (D): CA 54.800 54.800 53.876 0.924 RESID 23 (D): CB 41.700 41.700 42.605 -0.905 RESID 23 (D): H 8.170 8.170 8.423 -0.253 RESID 24 (V): N 123.200 123.200 119.722 3.478 RESID 24 (V): HA 5.040 5.040 4.734 0.306 RESID 24 (V): C 174.900 174.900 174.547 0.353 RESID 24 (V): CA 60.900 60.900 60.383 0.517 RESID 24 (V): CB 35.100 35.100 35.449 -0.349 RESID 24 (V): H 8.210 8.210 7.936 0.274 RESID 25 (T): N 124.200 124.200 120.773 3.427 RESID 25 (T): HA 5.310 5.310 4.872 0.438 RESID 25 (T): C 172.300 172.300 172.766 -0.466 RESID 25 (T): CA 61.800 61.800 60.902 0.898 RESID 25 (T): CB 71.600 71.600 71.238 0.362 RESID 25 (T): H 9.170 9.170 8.813 0.357 RESID 26 (I): N 122.500 122.500 124.336 -1.836 RESID 26 (I): HA 5.270 5.270 4.302 0.968 RESID 26 (I): C 172.200 172.200 173.911 -1.711 RESID 26 (I): CA 57.700 57.700 59.528 -1.828 RESID 26 (I): CB 42.300 42.300 41.220 1.080 RESID 26 (I): H 8.910 8.910 8.793 0.117 RESID 27 (Y): N 129.400 129.400 126.751 2.649 RESID 27 (Y): HA 5.180 5.180 5.276 -0.096 RESID 27 (Y): CA 58.500 58.500 56.468 2.033 RESID 27 (Y): CB 37.100 37.100 38.447 -1.347 RESID 27 (Y): H 9.090 9.090 8.904 0.186 RESID 29 (N): CB 42.700 42.700 38.662 4.038 RESID 30 (P): HA 4.850 4.850 4.247 0.603 RESID 30 (P): C 177.000 177.000 175.696 1.304 RESID 30 (P): CA 64.200 64.200 62.947 1.253 RESID 30 (P): CB 32.700 32.700 30.244 2.456 RESID 31 (V): N 112.100 112.100 124.235 -12.135 RESID 31 (V): HA 4.160 4.160 4.168 -0.008 RESID 31 (V): C 175.000 175.000 175.620 -0.620 RESID 31 (V): CA 62.000 62.000 60.513 1.487 RESID 31 (V): CB 31.500 31.500 32.144 -0.644 RESID 31 (V): H 7.290 7.290 8.196 -0.906 RESID 32 (C): N 126.100 126.100 126.491 -0.391 RESID 32 (C): HA 4.360 4.360 4.109 0.251 RESID 32 (C): CA 59.300 59.300 61.912 -2.612 RESID 32 (C): CB 31.200 31.200 28.582 2.618 RESID 32 (C): H 7.780 7.780 8.914 -1.134 RESID 33 (G): C 177.400 177.400 176.086 1.314 RESID 33 (G): CA 47.700 47.700 46.852 0.848 RESID 34 (T): N 123.700 123.700 119.967 3.733 RESID 34 (T): HA 4.250 4.250 3.950 0.300 RESID 34 (T): C 175.600 175.600 176.279 -0.679 RESID 34 (T): CA 67.600 67.600 66.701 0.899 RESID 34 (T): CB 68.700 68.700 68.438 0.262 RESID 34 (T): H 9.110 9.110 8.016 1.094 RESID 35 (S): N 123.600 123.600 116.753 6.847 RESID 35 (S): C 177.900 177.900 176.723 1.177 RESID 35 (S): CA 63.800 63.800 61.472 2.328 RESID 35 (S): CB 63.800 63.800 63.033 0.766 RESID 35 (S): H 9.530 9.530 8.259 1.271 RESID 36 (R): N 113.400 113.400 120.461 -7.061 RESID 36 (R): HA 4.000 4.000 4.113 -0.113 RESID 36 (R): C 179.200 179.200 178.592 0.608 RESID 36 (R): CA 61.300 61.300 58.620 2.680 RESID 36 (R): CB 31.300 31.300 29.818 1.482 RESID 36 (R): H 8.740 8.740 8.262 0.478 RESID 37 (K): N 121.900 121.900 120.819 1.081 RESID 37 (K): HA 4.140 4.140 4.049 0.091 RESID 37 (K): C 179.400 179.400 178.903 0.497 RESID 37 (K): CA 59.700 59.700 59.747 -0.047 RESID 37 (K): CB 32.600 32.600 32.265 0.335 RESID 37 (K): H 7.980 7.980 7.949 0.031 RESID 38 (V): N 120.900 120.900 119.800 1.100 RESID 38 (V): HA 3.620 3.620 3.663 -0.043 RESID 38 (V): C 177.300 177.300 177.993 -0.693 RESID 38 (V): CA 67.300 67.300 66.410 0.890 RESID 38 (V): CB 31.900 31.900 31.280 0.620 RESID 38 (V): H 8.670 8.670 8.061 0.609 RESID 39 (L): N 120.200 120.200 119.403 0.797 RESID 39 (L): C 178.300 178.300 179.291 -0.991 RESID 39 (L): CA 58.600 58.600 57.776 0.824 RESID 39 (L): CB 41.600 41.600 41.099 0.501 RESID 39 (L): H 8.300 8.300 8.247 0.053 RESID 40 (G): N 103.600 103.600 108.000 -4.400 RESID 40 (G): C 176.600 176.600 176.315 0.285 RESID 40 (G): CA 47.400 47.400 47.061 0.339 RESID 40 (G): H 8.050 8.050 8.251 -0.201 RESID 41 (M): N 122.300 122.300 121.660 0.640 RESID 41 (M): HA 4.030 4.030 4.120 -0.090 RESID 41 (M): C 179.200 179.200 178.821 0.379 RESID 41 (M): CA 59.900 59.900 58.352 1.548 RESID 41 (M): CB 33.600 33.600 32.118 1.482 RESID 41 (M): H 8.310 8.310 7.945 0.365 RESID 42 (I): N 120.600 120.600 119.336 1.264 RESID 42 (I): HA 3.540 3.540 3.566 -0.026 RESID 42 (I): C 177.600 177.600 178.088 -0.488 RESID 42 (I): CA 66.200 66.200 65.320 0.880 RESID 42 (I): CB 39.100 39.100 37.282 1.818 RESID 42 (I): H 8.260 8.260 8.281 -0.021 RESID 43 (R): N 117.200 117.200 119.409 -2.209 RESID 43 (R): C 182.100 182.100 179.041 3.059 RESID 43 (R): CA 59.100 59.100 59.179 -0.079 RESID 43 (R): CB 29.400 29.400 30.213 -0.813 RESID 43 (R): H 7.810 7.810 8.054 -0.244 RESID 44 (E): N 122.200 122.200 117.659 4.541 RESID 44 (E): HA 4.050 4.050 4.198 -0.148 RESID 44 (E): C 177.600 177.600 177.650 -0.050 RESID 44 (E): CA 59.100 59.100 58.106 0.994 RESID 44 (E): CB 29.500 29.500 29.110 0.390 RESID 44 (E): H 8.670 8.670 8.011 0.659 RESID 45 (A): N 120.400 120.400 120.030 0.370 RESID 45 (A): HA 4.420 4.420 4.162 0.258 RESID 45 (A): C 177.300 177.300 177.971 -0.671 RESID 45 (A): CA 52.500 52.500 53.120 -0.620 RESID 45 (A): CB 18.400 18.400 19.600 -1.200 RESID 45 (A): H 7.430 7.430 7.805 -0.375 RESID 46 (G): N 106.000 106.000 104.781 1.219 RESID 46 (G): C 173.800 173.800 173.812 -0.012 RESID 46 (G): CA 45.300 45.300 44.648 0.652 RESID 46 (G): H 8.080 8.080 7.771 0.309 RESID 47 (I): N 121.500 121.500 120.354 1.146 RESID 47 (I): HA 4.100 4.100 4.362 -0.262 RESID 47 (I): C 174.100 174.100 174.249 -0.149 RESID 47 (I): CA 59.700 59.700 58.979 0.721 RESID 47 (I): CB 41.100 41.100 40.579 0.521 RESID 47 (I): H 7.180 7.180 7.712 -0.532 RESID 48 (E): N 127.000 127.000 124.269 2.731 RESID 48 (E): HA 5.200 5.200 4.647 0.553 RESID 48 (E): CA 51.300 51.300 52.209 -0.909 RESID 48 (E): CB 29.400 29.400 31.547 -2.147 RESID 48 (E): H 8.440 8.440 8.692 -0.252 RESID 49 (P): HA 4.640 4.640 4.578 0.062 RESID 49 (P): C 175.200 175.200 176.030 -0.830 RESID 49 (P): CA 61.900 61.900 62.373 -0.473 RESID 49 (P): CB 32.700 32.700 32.615 0.085 RESID 50 (H): N 119.000 119.000 117.210 1.790 RESID 50 (H): HA 4.700 4.700 4.857 -0.157 RESID 50 (H): C 174.200 174.200 175.086 -0.886 RESID 50 (H): CA 55.400 55.400 54.735 0.665 RESID 50 (H): CB 29.100 29.100 32.304 -3.204 RESID 50 (H): H 9.160 9.160 8.376 0.784 RESID 51 (V): N 128.400 128.400 120.961 7.439 RESID 51 (V): HA 4.240 4.240 4.225 0.015 RESID 51 (V): C 175.600 175.600 174.853 0.747 RESID 51 (V): CA 62.200 62.200 62.899 -0.699 RESID 51 (V): CB 32.200 32.200 32.275 -0.075 RESID 51 (V): H 8.760 8.760 8.613 0.147 RESID 52 (I): N 129.400 129.400 128.332 1.068 RESID 52 (I): HA 4.220 4.220 4.554 -0.334 RESID 52 (I): C 176.500 176.500 175.048 1.452 RESID 52 (I): CA 60.300 60.300 59.969 0.331 RESID 52 (I): CB 38.200 38.200 40.770 -2.570 RESID 52 (I): H 9.000 9.000 8.925 0.075 RESID 53 (E): N 129.900 129.900 126.938 2.962 RESID 53 (E): HA 5.130 5.130 5.078 0.052 RESID 53 (E): C 174.200 174.200 175.376 -1.176 RESID 53 (E): CA 55.900 55.900 55.312 0.589 RESID 53 (E): CB 28.300 28.300 30.877 -2.577 RESID 53 (E): H 9.180 9.180 8.779 0.401 RESID 54 (Y): N 124.200 124.200 126.776 -2.576 RESID 54 (Y): HA 5.200 5.200 4.643 0.557 RESID 54 (Y): C 174.200 174.200 173.503 0.697 RESID 54 (Y): CA 54.100 54.100 58.278 -4.178 RESID 54 (Y): CB 38.000 38.000 39.664 -1.664 RESID 54 (Y): H 8.460 8.460 8.686 -0.226 RESID 55 (M): N 121.900 121.900 126.447 -4.547 RESID 55 (M): H 7.660 7.660 8.111 -0.451 RESID 56 (K): C 176.700 176.700 175.450 1.250 RESID 56 (K): CA 56.900 56.900 56.588 0.312 RESID 56 (K): CB 29.200 29.200 34.504 -5.304 RESID 57 (T): N 114.700 114.700 117.026 -2.326 RESID 57 (T): HA 4.720 4.720 4.627 0.093 RESID 57 (T): CB 70.500 70.500 69.542 0.958 RESID 57 (T): H 7.940 7.940 7.648 0.292 RESID 58 (P): HA 4.700 4.700 4.604 0.096 RESID 58 (P): C 177.400 177.400 175.663 1.737 RESID 58 (P): CA 62.800 62.800 62.772 0.028 RESID 58 (P): CB 32.600 32.600 32.309 0.291 RESID 59 (L): N 125.300 125.300 117.664 7.636 RESID 59 (L): HA 4.580 4.580 4.796 -0.216 RESID 59 (L): CB 42.300 42.300 40.643 1.657 RESID 59 (L): H 8.760 8.760 8.011 0.749 RESID 60 (P): HA 4.510 4.510 4.594 -0.084 RESID 60 (P): C 178.400 178.400 177.556 0.844 RESID 60 (P): CA 62.100 62.100 62.151 -0.052 RESID 60 (P): CB 32.300 32.300 32.694 -0.394 RESID 61 (R): N 125.800 125.800 120.820 4.980 RESID 61 (R): HA 3.700 3.700 3.878 -0.178 RESID 61 (R): C 177.800 177.800 177.844 -0.044 RESID 61 (R): CA 60.800 60.800 59.649 1.151 RESID 61 (R): CB 30.400 30.400 29.292 1.108 RESID 61 (R): H 8.980 8.980 8.721 0.259 RESID 62 (D): N 113.300 113.300 119.586 -6.286 RESID 62 (D): HA 4.240 4.240 4.362 -0.122 RESID 62 (D): C 179.100 179.100 178.563 0.537 RESID 62 (D): CA 57.000 57.000 57.398 -0.397 RESID 62 (D): CB 39.700 39.700 40.467 -0.766 RESID 62 (D): H 8.820 8.820 8.381 0.439 RESID 63 (M): N 118.800 118.800 117.499 1.301 RESID 63 (M): HA 4.460 4.460 4.159 0.301 RESID 63 (M): C 177.700 177.700 178.614 -0.914 RESID 63 (M): CA 57.200 57.200 58.180 -0.980 RESID 63 (M): CB 32.500 32.500 31.784 0.716 RESID 63 (M): H 7.340 7.340 8.140 -0.800 RESID 64 (L): N 121.000 121.000 120.566 0.434 RESID 64 (L): HA 3.960 3.960 4.124 -0.164 RESID 64 (L): C 178.000 178.000 178.922 -0.922 RESID 64 (L): CA 58.300 58.300 58.100 0.200 RESID 64 (L): CB 41.400 41.400 41.614 -0.214 RESID 64 (L): H 7.570 7.570 7.912 -0.342 RESID 65 (V): N 117.200 117.200 120.380 -3.180 RESID 65 (V): HA 3.430 3.430 3.587 -0.157 RESID 65 (V): C 178.500 178.500 178.371 0.129 RESID 65 (V): CA 67.600 67.600 67.013 0.587 RESID 65 (V): CB 32.000 32.000 30.871 1.129 RESID 65 (V): H 8.250 8.250 8.424 -0.174 RESID 66 (E): N 120.200 120.200 120.258 -0.058 RESID 66 (E): HA 4.340 4.340 4.087 0.253 RESID 66 (E): C 178.500 178.500 179.356 -0.856 RESID 66 (E): CA 58.700 58.700 59.388 -0.688 RESID 66 (E): CB 29.200 29.200 29.742 -0.542 RESID 66 (E): H 7.510 7.510 7.898 -0.388 RESID 67 (L): N 121.100 121.100 120.774 0.326 RESID 67 (L): HA 3.990 3.990 4.115 -0.125 RESID 67 (L): C 179.400 179.400 178.469 0.931 RESID 67 (L): CA 58.400 58.400 58.341 0.059 RESID 67 (L): CB 41.800 41.800 42.261 -0.461 RESID 67 (L): H 8.480 8.480 7.916 0.564 RESID 68 (L): N 118.500 118.500 117.001 1.499 RESID 68 (L): HA 3.780 3.780 4.193 -0.413 RESID 68 (L): C 179.100 179.100 178.272 0.828 RESID 68 (L): CA 58.700 58.700 57.996 0.704 RESID 68 (L): CB 41.400 41.400 41.275 0.126 RESID 68 (L): H 8.250 8.250 8.282 -0.032 RESID 69 (R): N 119.200 119.200 118.373 0.827 RESID 69 (R): HA 4.050 4.050 4.306 -0.256 RESID 69 (R): C 180.400 180.400 178.326 2.074 RESID 69 (R): CA 59.500 59.500 58.390 1.110 RESID 69 (R): CB 30.100 30.100 29.855 0.245 RESID 69 (R): H 7.950 7.950 8.188 -0.238 RESID 70 (Q): N 118.500 118.500 117.478 1.022 RESID 70 (Q): HA 4.030 4.030 4.138 -0.108 RESID 70 (Q): C 179.900 179.900 178.094 1.806 RESID 70 (Q): CA 58.900 58.900 57.676 1.224 RESID 70 (Q): CB 29.400 29.400 28.695 0.705 RESID 70 (Q): H 8.450 8.450 7.760 0.690 RESID 71 (M): N 117.500 117.500 118.207 -0.707 RESID 71 (M): HA 4.140 4.140 4.083 0.057 RESID 71 (M): C 175.200 175.200 176.988 -1.788 RESID 71 (M): CA 58.200 58.200 58.580 -0.380 RESID 71 (M): CB 36.200 36.200 33.099 3.101 RESID 71 (M): H 8.380 8.380 7.875 0.505 RESID 72 (A): N 120.400 120.400 117.608 2.792 RESID 72 (A): HA 4.030 4.030 4.522 -0.492 RESID 72 (A): C 176.600 176.600 176.970 -0.370 RESID 72 (A): CA 52.800 52.800 52.051 0.749 RESID 72 (A): CB 16.500 16.500 21.810 -5.310 RESID 72 (A): H 8.100 8.100 7.505 0.595 RESID 73 (I): N 108.600 108.600 114.766 -6.166 RESID 73 (I): C 174.700 174.700 174.782 -0.082 RESID 73 (I): CA 58.900 58.900 58.860 0.040 RESID 73 (I): CB 41.600 41.600 39.277 2.323 RESID 73 (I): H 7.240 7.240 7.878 -0.637 RESID 74 (S): N 116.500 116.500 118.081 -1.581 RESID 74 (S): HA 4.780 4.780 4.582 0.198 RESID 74 (S): CA 55.900 55.900 58.621 -2.721 RESID 74 (S): CB 63.500 63.500 62.607 0.893 RESID 74 (S): H 8.290 8.290 8.613 -0.323 RESID 75 (P): HA 4.760 4.760 4.432 0.328 RESID 75 (P): C 178.200 178.200 177.589 0.611 RESID 75 (P): CA 65.600 65.600 64.702 0.898 RESID 75 (P): CB 32.100 32.100 31.971 0.129 RESID 76 (R): N 114.400 114.400 117.218 -2.818 RESID 76 (R): C 178.100 178.100 176.718 1.382 RESID 76 (R): CA 60.000 60.000 58.758 1.242 RESID 76 (R): CB 29.400 29.400 29.672 -0.272 RESID 76 (R): H 8.340 8.340 8.094 0.246 RESID 77 (A): N 119.400 119.400 119.242 0.158 RESID 77 (A): HA 4.230 4.230 4.537 -0.307 RESID 77 (A): C 178.100 178.100 176.809 1.291 RESID 77 (A): CA 53.800 53.800 51.058 2.742 RESID 77 (A): CB 18.600 18.600 19.241 -0.641 RESID 77 (A): H 7.720 7.720 7.511 0.209 RESID 78 (L): N 119.400 119.400 120.169 -0.769 RESID 78 (L): HA 4.380 4.380 4.348 0.032 RESID 78 (L): C 174.800 174.800 176.695 -1.895 RESID 78 (L): CA 52.900 52.900 55.099 -2.199 RESID 78 (L): CB 44.100 44.100 43.092 1.008 RESID 78 (L): H 7.610 7.610 7.183 0.427 RESID 79 (L): N 118.700 118.700 120.360 -1.660 RESID 79 (L): HA 4.650 4.650 3.950 0.700 RESID 79 (L): C 178.900 178.900 176.755 2.145 RESID 79 (L): CA 55.100 55.100 54.971 0.129 RESID 79 (L): CB 44.600 44.600 39.469 5.131 RESID 79 (L): H 7.220 7.220 7.647 -0.427 RESID 80 (R): N 124.000 124.000 124.236 -0.236 RESID 80 (R): HA 4.220 4.220 4.064 0.155 RESID 80 (R): C 174.800 174.800 177.397 -2.597 RESID 80 (R): CA 56.200 56.200 56.637 -0.437 RESID 80 (R): CB 30.700 30.700 30.708 -0.008 RESID 80 (R): H 8.780 8.780 7.919 0.861 RESID 81 (A): N 124.400 124.400 123.003 1.397 RESID 81 (A): HA 2.490 2.490 4.216 -1.726 RESID 81 (A): C 177.600 177.600 178.361 -0.761 RESID 81 (A): CA 52.700 52.700 54.687 -1.987 RESID 81 (A): CB 18.600 18.600 18.837 -0.237 RESID 81 (A): H 7.420 7.420 8.584 -1.164 RESID 82 (K): N 114.500 114.500 117.797 -3.297 RESID 82 (K): HA 4.250 4.250 4.094 0.156 RESID 82 (K): C 177.700 177.700 178.103 -0.403 RESID 82 (K): CA 55.800 55.800 58.410 -2.610 RESID 82 (K): CB 31.400 31.400 32.218 -0.818 RESID 82 (K): H 8.190 8.190 8.146 0.044 RESID 83 (E): N 118.700 118.700 120.003 -1.303 RESID 83 (E): HA 4.200 4.200 4.352 -0.152 RESID 83 (E): CA 55.800 55.800 55.188 0.612 RESID 83 (E): CB 29.300 29.300 27.391 1.909 RESID 83 (E): H 7.120 7.120 7.883 -0.763 RESID 84 (A): HA 4.210 4.210 3.891 0.319 RESID 84 (A): C 180.900 180.900 179.252 1.648 RESID 84 (A): CA 55.700 55.700 55.817 -0.117 RESID 84 (A): CB 17.800 17.800 18.887 -1.087 RESID 85 (R): N 115.800 115.800 119.019 -3.219 RESID 85 (R): HA 4.060 4.060 3.964 0.096 RESID 85 (R): C 178.200 178.200 177.924 0.276 RESID 85 (R): CA 56.900 56.900 58.980 -2.080 RESID 85 (R): CB 29.900 29.900 29.766 0.134 RESID 85 (R): H 9.280 9.280 8.119 1.161 RESID 86 (Y): N 118.300 118.300 119.837 -1.537 RESID 86 (Y): HA 3.840 3.840 4.061 -0.221 RESID 86 (Y): C 176.500 176.500 176.785 -0.285 RESID 86 (Y): CA 61.200 61.200 61.462 -0.262 RESID 86 (Y): CB 38.200 38.200 37.857 0.343 RESID 86 (Y): H 7.270 7.270 8.668 -1.398 RESID 87 (A): N 120.500 120.500 119.867 0.633 RESID 87 (A): HA 4.340 4.340 3.609 0.731 RESID 87 (A): C 181.900 181.900 180.323 1.577 RESID 87 (A): CA 54.400 54.400 53.946 0.454 RESID 87 (A): CB 18.400 18.400 17.950 0.450 RESID 87 (A): H 7.110 7.110 7.666 -0.556 RESID 88 (E): N 119.500 119.500 120.086 -0.586 RESID 88 (E): HA 3.980 3.980 4.011 -0.031 RESID 88 (E): C 178.800 178.800 178.511 0.289 RESID 88 (E): CA 59.300 59.300 58.752 0.548 RESID 88 (E): CB 30.500 30.500 29.460 1.040 RESID 88 (E): H 8.240 8.240 8.155 0.085 RESID 89 (L): N 115.100 115.100 117.195 -2.095 RESID 89 (L): HA 4.280 4.280 4.211 0.069 RESID 89 (L): C 176.900 176.900 177.464 -0.564 RESID 89 (L): CA 54.500 54.500 55.535 -1.035 RESID 89 (L): CB 42.800 42.800 42.329 0.471 RESID 89 (L): H 7.430 7.430 7.899 -0.469 RESID 90 (G): N 108.200 108.200 105.960 2.240 RESID 90 (G): C 176.900 176.900 175.818 1.082 RESID 90 (G): CA 47.000 47.000 45.575 1.425 RESID 90 (G): H 7.690 7.690 7.734 -0.044 RESID 91 (L): N 113.000 113.000 120.046 -7.046 RESID 91 (L): HA 3.770 3.770 4.038 -0.268 RESID 91 (L): CA 55.700 55.700 57.445 -1.745 RESID 91 (L): CB 39.300 39.300 41.176 -1.876 RESID 91 (L): H 7.000 7.000 7.398 -0.398 RESID 92 (D): N 117.000 117.000 114.995 2.005 RESID 92 (D): HA 4.440 4.440 4.438 0.002 RESID 92 (D): C 175.400 175.400 176.638 -1.238 RESID 92 (D): CA 54.800 54.800 55.046 -0.246 RESID 92 (D): CB 40.700 40.700 40.207 0.493 RESID 92 (D): H 8.510 8.510 7.792 0.718 RESID 93 (D): N 120.600 120.600 121.407 -0.807 RESID 93 (D): HA 4.580 4.580 4.591 -0.011 RESID 93 (D): C 176.000 176.000 177.126 -1.126 RESID 93 (D): CA 52.100 52.100 53.127 -1.027 RESID 93 (D): CB 41.500 41.500 41.845 -0.345 RESID 93 (D): H 7.000 7.000 7.630 -0.630 RESID 94 (P): HA 4.300 4.300 4.326 -0.026 RESID 94 (P): C 178.100 178.100 176.783 1.317 RESID 94 (P): CA 63.800 63.800 63.835 -0.035 RESID 94 (P): CB 32.200 32.200 31.817 0.383 RESID 95 (A): N 121.900 121.900 120.178 1.722 RESID 95 (A): HA 4.270 4.270 4.280 -0.010 RESID 95 (A): C 178.400 178.400 177.705 0.695 RESID 95 (A): CA 52.500 52.500 52.407 0.093 RESID 95 (A): CB 19.200 19.200 18.811 0.389 RESID 95 (A): H 8.610 8.610 7.992 0.618 RESID 96 (L): N 117.600 117.600 119.426 -1.826 RESID 96 (L): HA 4.170 4.170 4.168 0.002 RESID 96 (L): C 177.600 177.600 177.091 0.509 RESID 96 (L): CA 55.500 55.500 55.560 -0.060 RESID 96 (L): CB 42.400 42.400 42.318 0.082 RESID 96 (L): H 7.010 7.010 7.623 -0.613 RESID 97 (S): N 119.200 119.200 112.800 6.400 RESID 97 (S): HA 4.360 4.360 4.810 -0.450 RESID 97 (S): C 174.400 174.400 174.609 -0.209 RESID 97 (S): CA 57.300 57.300 57.316 -0.016 RESID 97 (S): CB 64.900 64.900 65.776 -0.876 RESID 97 (S): H 8.620 8.620 8.093 0.527 RESID 98 (D): N 122.000 122.000 122.254 -0.254 RESID 98 (D): HA 4.270 4.270 4.350 -0.080 RESID 98 (D): C 178.100 178.100 177.928 0.172 RESID 98 (D): CA 57.800 57.800 57.414 0.386 RESID 98 (D): CB 40.100 40.100 40.563 -0.463 RESID 98 (D): H 9.050 9.050 8.846 0.204 RESID 99 (E): N 116.100 116.100 120.642 -4.542 RESID 99 (E): HA 3.790 3.790 4.044 -0.254 RESID 99 (E): C 176.800 176.800 179.004 -2.204 RESID 99 (E): CA 59.900 59.900 59.715 0.185 RESID 99 (E): CB 29.200 29.200 29.451 -0.251 RESID 99 (E): H 8.250 8.250 8.651 -0.401 RESID 100 (V): N 118.000 118.000 116.023 1.977 RESID 100 (V): HA 3.810 3.810 3.789 0.021 RESID 100 (V): C 179.200 179.200 178.107 1.093 RESID 100 (V): CA 65.600 65.600 65.288 0.312 RESID 100 (V): CB 31.400 31.400 31.522 -0.122 RESID 100 (V): H 7.290 7.290 7.503 -0.213 RESID 101 (L): N 120.100 120.100 120.724 -0.624 RESID 101 (L): HA 3.950 3.950 4.038 -0.088 RESID 101 (L): CA 58.100 58.100 57.967 0.133 RESID 101 (L): CB 41.500 41.500 40.853 0.647 RESID 101 (L): H 7.610 7.610 7.854 -0.244 RESID 102 (I): N 118.900 118.900 120.173 -1.273 RESID 102 (I): HA 3.420 3.420 3.529 -0.109 RESID 102 (I): C 177.700 177.700 177.841 -0.141 RESID 102 (I): CA 66.400 66.400 66.160 0.240 RESID 102 (I): CB 38.500 38.500 37.613 0.887 RESID 102 (I): H 8.260 8.260 8.661 -0.401 RESID 103 (D): N 118.000 118.000 119.682 -1.682 RESID 103 (D): HA 4.320 4.320 4.256 0.064 RESID 103 (D): C 179.400 179.400 178.639 0.761 RESID 103 (D): CA 57.800 57.800 57.552 0.248 RESID 103 (D): CB 40.100 40.100 40.278 -0.178 RESID 103 (D): H 8.080 8.080 8.101 -0.021 RESID 104 (A): N 121.500 121.500 122.048 -0.548 RESID 104 (A): HA 4.070 4.070 4.169 -0.099 RESID 104 (A): C 179.900 179.900 179.507 0.393 RESID 104 (A): CA 55.400 55.400 54.809 0.591 RESID 104 (A): CB 17.700 17.700 18.434 -0.734 RESID 104 (A): H 8.210 8.210 8.051 0.159 RESID 105 (M): N 115.800 115.800 119.411 -3.611 RESID 105 (M): HA 3.940 3.940 4.112 -0.172 RESID 105 (M): C 176.700 176.700 178.440 -1.740 RESID 105 (M): CA 59.500 59.500 59.011 0.489 RESID 105 (M): CB 35.400 35.400 32.959 2.441 RESID 105 (M): H 7.520 7.520 7.828 -0.308 RESID 106 (I): N 118.100 118.100 115.970 2.130 RESID 106 (I): HA 4.020 4.020 3.877 0.143 RESID 106 (I): C 178.200 178.200 177.466 0.734 RESID 106 (I): CA 62.000 62.000 63.321 -1.321 RESID 106 (I): CB 36.700 36.700 36.759 -0.059 RESID 106 (I): H 7.730 7.730 8.344 -0.614 RESID 107 (S): N 112.400 112.400 113.219 -0.819 RESID 107 (S): HA 4.340 4.340 4.427 -0.087 RESID 107 (S): C 174.800 174.800 174.806 -0.006 RESID 107 (S): CA 60.400 60.400 59.239 1.161 RESID 107 (S): CB 64.000 64.000 64.087 -0.087 RESID 107 (S): H 8.160 8.160 7.424 0.736 RESID 108 (N): N 116.400 116.400 120.163 -3.763 RESID 108 (N): HA 5.290 5.290 5.029 0.261 RESID 108 (N): CA 51.100 51.100 52.565 -1.465 RESID 108 (N): CB 40.200 40.200 39.117 1.083 RESID 108 (N): H 7.700 7.700 7.723 -0.023 RESID 109 (P): HA 4.770 4.770 4.412 0.358 RESID 109 (P): CA 65.800 65.800 65.016 0.784 RESID 109 (P): CB 32.200 32.200 31.821 0.379 RESID 110 (V): N 119.100 119.100 117.475 1.625 RESID 110 (V): HA 4.050 4.050 3.816 0.234 RESID 110 (V): C 175.200 175.200 176.305 -1.105 RESID 110 (V): CA 64.600 64.600 63.892 0.708 RESID 110 (V): CB 31.200 31.200 31.753 -0.552 RESID 110 (V): H 8.280 8.280 7.929 0.351 RESID 111 (L): N 115.200 115.200 112.788 2.412 RESID 111 (L): CA 55.400 55.400 55.393 0.007 RESID 111 (L): CB 44.200 44.200 41.899 2.301 RESID 111 (L): H 8.420 8.420 7.242 1.178 RESID 112 (M): N 118.900 118.900 120.987 -2.087 RESID 112 (M): HA 4.060 4.060 4.267 -0.207 RESID 112 (M): CA 56.500 56.500 56.646 -0.146 RESID 112 (M): CB 35.600 35.600 31.831 3.769 RESID 112 (M): H 7.940 7.940 7.727 0.213 RESID 113 (N): N 125.800 125.800 123.037 2.763 RESID 113 (N): HA 4.640 4.640 4.764 -0.124 RESID 113 (N): C 170.700 170.700 175.607 -4.907 RESID 113 (N): CA 52.200 52.200 53.163 -0.962 RESID 113 (N): CB 36.900 36.900 38.612 -1.712 RESID 113 (N): H 9.140 9.140 8.317 0.823 RESID 114 (R): N 113.200 113.200 120.636 -7.436 RESID 114 (R): CA 53.800 53.800 58.756 -4.956 RESID 114 (R): CB 30.800 30.800 28.707 2.093 RESID 114 (R): H 7.970 7.970 8.153 -0.183 RESID 115 (P): HA 4.820 4.820 4.854 -0.034 RESID 115 (P): C 175.400 175.400 176.005 -0.605 RESID 115 (P): CA 62.600 62.600 62.545 0.055 RESID 115 (P): CB 33.400 33.400 31.259 2.141 RESID 116 (V): N 124.500 124.500 127.630 -3.130 RESID 116 (V): HA 5.080 5.080 4.457 0.623 RESID 116 (V): C 174.500 174.500 174.345 0.155 RESID 116 (V): CA 62.500 62.500 61.401 1.099 RESID 116 (V): CB 33.000 33.000 35.255 -2.255 RESID 116 (V): H 7.840 7.840 8.783 -0.943 RESID 117 (V): N 128.000 128.000 128.376 -0.376 RESID 117 (V): HA 4.780 4.780 4.291 0.489 RESID 117 (V): CA 61.000 61.000 60.302 0.698 RESID 117 (V): CB 34.800 34.800 33.910 0.890 RESID 117 (V): H 8.670 8.670 9.165 -0.495 RESID 118 (V): N 125.700 125.700 130.014 -4.314 RESID 118 (V): C 175.700 175.700 174.374 1.326 RESID 118 (V): CA 61.200 61.200 61.340 -0.140 RESID 118 (V): CB 35.000 35.000 32.681 2.319 RESID 118 (V): H 9.110 9.110 9.099 0.011 RESID 119 (T): N 118.500 118.500 118.903 -0.403 RESID 119 (T): HA 5.490 5.490 4.969 0.521 RESID 119 (T): CA 58.800 58.800 58.558 0.242 RESID 119 (T): CB 69.800 69.800 70.742 -0.942 RESID 119 (T): H 9.370 9.370 8.744 0.626 RESID 120 (P): HA 4.480 4.480 4.471 0.009 RESID 120 (P): C 177.800 177.800 176.922 0.878 RESID 120 (P): CA 65.100 65.100 64.279 0.821 RESID 120 (P): CB 32.300 32.300 31.651 0.649 RESID 121 (K): N 113.600 113.600 116.888 -3.288 RESID 121 (K): HA 4.260 4.260 4.463 -0.203 RESID 121 (K): C 176.400 176.400 176.295 0.105 RESID 121 (K): CA 57.200 57.200 56.070 1.130 RESID 121 (K): CB 33.800 33.800 33.545 0.255 RESID 121 (K): H 8.360 8.360 8.189 0.171 RESID 122 (G): N 108.400 108.400 106.977 1.423 RESID 122 (G): C 169.500 169.500 172.104 -2.604 RESID 122 (G): CA 45.100 45.100 45.202 -0.102 RESID 122 (G): H 7.900 7.900 7.554 0.346 RESID 123 (V): N 117.100 117.100 119.631 -2.531 RESID 123 (V): HA 5.460 5.460 5.020 0.440 RESID 123 (V): C 176.100 176.100 175.118 0.982 RESID 123 (V): CA 60.000 60.000 61.259 -1.259 RESID 123 (V): CB 34.800 34.800 35.220 -0.420 RESID 123 (V): H 8.080 8.080 8.444 -0.364 RESID 124 (R): N 122.300 122.300 123.511 -1.211 RESID 124 (R): HA 4.660 4.660 4.569 0.091 RESID 124 (R): C 174.800 174.800 174.033 0.767 RESID 124 (R): CA 54.400 54.400 53.774 0.626 RESID 124 (R): CB 35.900 35.900 34.938 0.962 RESID 124 (R): H 8.510 8.510 8.638 -0.128 RESID 125 (L): N 125.500 125.500 121.528 3.972 RESID 125 (L): HA 4.600 4.600 4.336 0.264 RESID 125 (L): C 176.500 176.500 177.822 -1.322 RESID 125 (L): CA 54.700 54.700 56.378 -1.678 RESID 125 (L): CB 40.900 40.900 41.119 -0.219 RESID 125 (L): H 8.860 8.860 8.624 0.236 RESID 126 (C): N 129.700 129.700 122.181 7.519 RESID 126 (C): HA 4.490 4.490 4.181 0.309 RESID 126 (C): C 172.000 172.000 174.120 -2.120 RESID 126 (C): CA 59.900 59.900 59.628 0.272 RESID 126 (C): CB 27.300 27.300 28.047 -0.747 RESID 126 (C): H 8.540 8.540 8.548 -0.008 RESID 127 (R): N 117.500 117.500 118.973 -1.473 RESID 127 (R): HA 4.190 4.190 4.691 -0.501 RESID 127 (R): CA 53.200 53.200 53.186 0.014 RESID 127 (R): CB 33.400 33.400 31.407 1.993 RESID 127 (R): H 6.930 6.930 7.195 -0.265 RESID 128 (P): C 177.100 177.100 177.086 0.014 RESID 128 (P): CA 63.200 63.200 62.355 0.845 RESID 128 (P): CB 35.300 35.300 32.711 2.589 RESID 129 (A): N 124.000 124.000 120.646 3.354 RESID 129 (A): HA 3.850 3.850 4.011 -0.161 RESID 129 (A): C 177.700 177.700 179.785 -2.085 RESID 129 (A): CA 55.200 55.200 55.196 0.004 RESID 129 (A): CB 19.900 19.900 18.395 1.505 RESID 129 (A): H 9.320 9.320 8.574 0.746 RESID 130 (E): N 111.600 111.600 117.313 -5.713 RESID 130 (E): HA 3.840 3.840 4.085 -0.245 RESID 130 (E): C 178.200 178.200 179.046 -0.846 RESID 130 (E): CA 60.500 60.500 59.501 0.999 RESID 130 (E): CB 28.100 28.100 28.412 -0.312 RESID 130 (E): H 9.490 9.490 8.918 0.572 RESID 131 (T): N 116.100 116.100 115.855 0.245 RESID 131 (T): HA 4.040 4.040 4.006 0.034 RESID 131 (T): C 175.800 175.800 176.480 -0.680 RESID 131 (T): CA 65.600 65.600 65.744 -0.144 RESID 131 (T): CB 69.800 69.800 68.104 1.696 RESID 131 (T): H 7.940 7.940 7.512 0.428 RESID 132 (V): N 119.200 119.200 122.263 -3.063 RESID 132 (V): HA 3.880 3.880 3.700 0.180 RESID 132 (V): C 176.500 176.500 177.452 -0.952 RESID 132 (V): CA 64.100 64.100 65.753 -1.653 RESID 132 (V): CB 32.400 32.400 31.582 0.818 RESID 132 (V): H 8.130 8.130 7.676 0.454 RESID 133 (Q): N 118.500 118.500 118.866 -0.366 RESID 133 (Q): HA 3.850 3.850 4.008 -0.158 RESID 133 (Q): C 178.500 178.500 178.113 0.387 RESID 133 (Q): CA 58.800 58.800 58.868 -0.068 RESID 133 (Q): CB 28.000 28.000 28.545 -0.545 RESID 133 (Q): H 7.690 7.690 7.900 -0.210 RESID 134 (E): N 115.200 115.200 118.097 -2.897 RESID 134 (E): HA 4.140 4.140 4.144 -0.004 RESID 134 (E): C 177.000 177.000 178.635 -1.635 RESID 134 (E): CA 57.800 57.800 58.205 -0.405 RESID 134 (E): CB 29.900 29.900 30.075 -0.175 RESID 134 (E): H 7.620 7.620 7.774 -0.154 RESID 135 (L): N 115.600 115.600 120.038 -4.438 RESID 135 (L): HA 4.220 4.220 4.144 0.076 RESID 135 (L): C 176.100 176.100 176.811 -0.711 RESID 135 (L): CA 53.800 53.800 56.255 -2.455 RESID 135 (L): CB 43.300 43.300 42.665 0.635 RESID 135 (L): H 7.740 7.740 7.693 0.047 N HA C CA CB H RESID 10 (G): -1.064 ----- 1.981 0.664 ----- -0.451 RESID 11 (T): -1.888 -0.719 ----- 0.421 -1.204 -0.400 RESID 12 (L): 1.575 -0.782 2.457 1.596 -2.659 -0.616 RESID 13 (E): 1.392 -0.985 2.081 1.739 -1.999 -0.568 RESID 14 (A): 1.185 -0.738 2.364 0.952 -2.111 -0.320 RESID 15 (Q): -0.413 -0.686 2.872 -0.024 -1.865 -0.576 RESID 16 (T): -2.714 -0.365 1.828 0.036 -0.369 -0.498 RESID 17 (Q): 1.229 ----- 2.267 0.251 -0.221 -0.020 RESID 18 (G): 1.412 ----- ----- -0.217 ----- -0.065 RESID 19 (P): ----- -0.175 0.210 1.172 -0.063 ----- RESID 20 (G): 1.221 ----- 0.594 0.547 ----- 0.065 RESID 21 (S): -0.486 -0.158 0.612 1.210 0.610 -0.120 RESID 22 (M): -1.002 -0.300 0.021 -0.086 1.513 0.015 RESID 23 (D): -1.656 -0.282 ----- 0.924 -0.905 -0.253 RESID 24 (V): 3.478 0.306 0.353 0.517 -0.349 0.274 RESID 25 (T): 3.427 0.438 -0.466 0.898 0.362 0.357 RESID 26 (I): -1.836 0.968 -1.711 -1.828 1.080 0.117 RESID 27 (Y): 2.649 -0.096 ----- 2.033 -1.347 0.186 RESID 29 (N): ----- ----- ----- ----- 4.038 ----- RESID 30 (P): ----- 0.603 1.304 1.253 2.456 ----- RESID 31 (V): -12.135 -0.008 -0.620 1.487 -0.644 -0.906 RESID 32 (C): -0.391 0.251 ----- -2.612 2.618 -1.134 RESID 33 (G): ----- ----- 1.314 0.848 ----- ----- RESID 34 (T): 3.733 0.300 -0.679 0.899 0.262 1.094 RESID 35 (S): 6.847 ----- 1.177 2.328 0.766 1.271 RESID 36 (R): -7.061 -0.113 0.608 2.680 1.482 0.478 RESID 37 (K): 1.081 0.091 0.497 -0.047 0.335 0.031 RESID 38 (V): 1.100 -0.043 -0.693 0.890 0.620 0.609 RESID 39 (L): 0.797 ----- -0.991 0.824 0.501 0.053 RESID 40 (G): -4.400 ----- 0.285 0.339 ----- -0.201 RESID 41 (M): 0.640 -0.090 0.379 1.548 1.482 0.365 RESID 42 (I): 1.264 -0.026 -0.488 0.880 1.818 -0.021 RESID 43 (R): -2.209 ----- 3.059 -0.079 -0.813 -0.244 RESID 44 (E): 4.541 -0.148 -0.050 0.994 0.390 0.659 RESID 45 (A): 0.370 0.258 -0.671 -0.620 -1.200 -0.375 RESID 46 (G): 1.219 ----- -0.012 0.652 ----- 0.309 RESID 47 (I): 1.146 -0.262 -0.149 0.721 0.521 -0.532 RESID 48 (E): 2.731 0.553 ----- -0.909 -2.147 -0.252 RESID 49 (P): ----- 0.062 -0.830 -0.473 0.085 ----- RESID 50 (H): 1.790 -0.157 -0.886 0.665 -3.204 0.784 RESID 51 (V): 7.439 0.015 0.747 -0.699 -0.075 0.147 RESID 52 (I): 1.068 -0.334 1.452 0.331 -2.570 0.075 RESID 53 (E): 2.962 0.052 -1.176 0.589 -2.577 0.401 RESID 54 (Y): -2.576 0.557 0.697 -4.178 -1.664 -0.226 RESID 55 (M): -4.547 ----- ----- ----- ----- -0.451 RESID 56 (K): ----- ----- 1.250 0.312 -5.304 ----- RESID 57 (T): -2.326 0.093 ----- ----- 0.958 0.292 RESID 58 (P): ----- 0.096 1.737 0.028 0.291 ----- RESID 59 (L): 7.636 -0.216 ----- ----- 1.657 0.749 RESID 60 (P): ----- -0.084 0.844 -0.052 -0.394 ----- RESID 61 (R): 4.980 -0.178 -0.044 1.151 1.108 0.259 RESID 62 (D): -6.286 -0.122 0.537 -0.397 -0.766 0.439 RESID 63 (M): 1.301 0.301 -0.914 -0.980 0.716 -0.800 RESID 64 (L): 0.434 -0.164 -0.922 0.200 -0.214 -0.342 RESID 65 (V): -3.180 -0.157 0.129 0.587 1.129 -0.174 RESID 66 (E): -0.058 0.253 -0.856 -0.688 -0.542 -0.388 RESID 67 (L): 0.326 -0.125 0.931 0.059 -0.461 0.564 RESID 68 (L): 1.499 -0.413 0.828 0.704 0.126 -0.032 RESID 69 (R): 0.827 -0.256 2.074 1.110 0.245 -0.238 RESID 70 (Q): 1.022 -0.108 1.806 1.224 0.705 0.690 RESID 71 (M): -0.707 0.057 -1.788 -0.380 3.101 0.505 RESID 72 (A): 2.792 -0.492 -0.370 0.749 -5.310 0.595 RESID 73 (I): -6.166 ----- -0.082 0.040 2.323 -0.637 RESID 74 (S): -1.581 0.198 ----- -2.721 0.893 -0.323 RESID 75 (P): ----- 0.328 0.611 0.898 0.129 ----- RESID 76 (R): -2.818 ----- 1.382 1.242 -0.272 0.246 RESID 77 (A): 0.158 -0.307 1.291 2.742 -0.641 0.209 RESID 78 (L): -0.769 0.032 -1.895 -2.199 1.008 0.427 RESID 79 (L): -1.660 0.700 2.145 0.129 5.131 -0.427 RESID 80 (R): -0.236 0.155 -2.597 -0.437 -0.008 0.861 RESID 81 (A): 1.397 -1.726 -0.761 -1.987 -0.237 -1.164 RESID 82 (K): -3.297 0.156 -0.403 -2.610 -0.818 0.044 RESID 83 (E): -1.303 -0.152 ----- 0.612 1.909 -0.763 RESID 84 (A): ----- 0.319 1.648 -0.117 -1.087 ----- RESID 85 (R): -3.219 0.096 0.276 -2.080 0.134 1.161 RESID 86 (Y): -1.537 -0.221 -0.285 -0.262 0.343 -1.398 RESID 87 (A): 0.633 0.731 1.577 0.454 0.450 -0.556 RESID 88 (E): -0.586 -0.031 0.289 0.548 1.040 0.085 RESID 89 (L): -2.095 0.069 -0.564 -1.035 0.471 -0.469 RESID 90 (G): 2.240 ----- 1.082 1.425 ----- -0.044 RESID 91 (L): -7.046 -0.268 ----- -1.745 -1.876 -0.398 RESID 92 (D): 2.005 0.002 -1.238 -0.246 0.493 0.718 RESID 93 (D): -0.807 -0.011 -1.126 -1.027 -0.345 -0.630 RESID 94 (P): ----- -0.026 1.317 -0.035 0.383 ----- RESID 95 (A): 1.722 -0.010 0.695 0.093 0.389 0.618 RESID 96 (L): -1.826 0.002 0.509 -0.060 0.082 -0.613 RESID 97 (S): 6.400 -0.450 -0.209 -0.016 -0.876 0.527 RESID 98 (D): -0.254 -0.080 0.172 0.386 -0.463 0.204 RESID 99 (E): -4.542 -0.254 -2.204 0.185 -0.251 -0.401 RESID 100 (V): 1.977 0.021 1.093 0.312 -0.122 -0.213 RESID 101 (L): -0.624 -0.088 ----- 0.133 0.647 -0.244 RESID 102 (I): -1.273 -0.109 -0.141 0.240 0.887 -0.401 RESID 103 (D): -1.682 0.064 0.761 0.248 -0.178 -0.021 RESID 104 (A): -0.548 -0.099 0.393 0.591 -0.734 0.159 RESID 105 (M): -3.611 -0.172 -1.740 0.489 2.441 -0.308 RESID 106 (I): 2.130 0.143 0.734 -1.321 -0.059 -0.614 RESID 107 (S): -0.819 -0.087 -0.006 1.161 -0.087 0.736 RESID 108 (N): -3.763 0.261 ----- -1.465 1.083 -0.023 RESID 109 (P): ----- 0.358 ----- 0.784 0.379 ----- RESID 110 (V): 1.625 0.234 -1.105 0.708 -0.552 0.351 RESID 111 (L): 2.412 ----- ----- 0.007 2.301 1.178 RESID 112 (M): -2.087 -0.207 ----- -0.146 3.769 0.213 RESID 113 (N): 2.763 -0.124 -4.907 -0.962 -1.712 0.823 RESID 114 (R): -7.436 ----- ----- -4.956 2.093 -0.183 RESID 115 (P): ----- -0.034 -0.605 0.055 2.141 ----- RESID 116 (V): -3.130 0.623 0.155 1.099 -2.255 -0.943 RESID 117 (V): -0.376 0.489 ----- 0.698 0.890 -0.495 RESID 118 (V): -4.314 ----- 1.326 -0.140 2.319 0.011 RESID 119 (T): -0.403 0.521 ----- 0.242 -0.942 0.626 RESID 120 (P): ----- 0.009 0.878 0.821 0.649 ----- RESID 121 (K): -3.288 -0.203 0.105 1.130 0.255 0.171 RESID 122 (G): 1.423 ----- -2.604 -0.102 ----- 0.346 RESID 123 (V): -2.531 0.440 0.982 -1.259 -0.420 -0.364 RESID 124 (R): -1.211 0.091 0.767 0.626 0.962 -0.128 RESID 125 (L): 3.972 0.264 -1.322 -1.678 -0.219 0.236 RESID 126 (C): 7.519 0.309 -2.120 0.272 -0.747 -0.008 RESID 127 (R): -1.473 -0.501 ----- 0.014 1.993 -0.265 RESID 128 (P): ----- ----- 0.014 0.845 2.589 ----- RESID 129 (A): 3.354 -0.161 -2.085 0.004 1.505 0.746 RESID 130 (E): -5.713 -0.245 -0.846 0.999 -0.312 0.572 RESID 131 (T): 0.245 0.034 -0.680 -0.144 1.696 0.428 RESID 132 (V): -3.063 0.180 -0.952 -1.653 0.818 0.454 RESID 133 (Q): -0.366 -0.158 0.387 -0.068 -0.545 -0.210 RESID 134 (E): -2.897 -0.004 -1.635 -0.405 -0.175 -0.154 RESID 135 (L): -4.438 0.076 -0.711 -2.455 0.635 0.047 DATA CS_STAT_INFO N RMS: 3.250 ppm Count: 110 Average Difference: 0.297 +/- 3.251 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 118 Average Difference: -0.005 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 1.341 ppm Count: 104 Average Difference: -0.148 +/- 1.339 ppm DATA CS_STAT_INFO CA RMS: 1.203 ppm Count: 122 Average Difference: -0.077 +/- 1.206 ppm DATA CS_STAT_INFO CB RMS: 1.592 ppm Count: 117 Average Difference: -0.148 +/- 1.592 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 110 Average Difference: -0.009 +/- 0.524 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 9 (M): C 176.700 176.700 176.106 0.594 RESID 9 (M): CA 55.600 55.600 55.030 0.570 RESID 9 (M): CB 32.700 32.700 34.307 -1.607 RESID 10 (G): N 109.800 109.800 107.366 2.434 RESID 10 (G): C 174.400 174.400 172.962 1.438 RESID 10 (G): CA 45.300 45.300 44.934 0.366 RESID 10 (G): H 8.480 8.480 8.918 -0.438 RESID 11 (T): N 113.500 113.500 113.513 -0.013 RESID 11 (T): HA 4.330 4.330 5.039 -0.709 RESID 11 (T): CA 62.100 62.100 61.571 0.529 RESID 11 (T): CB 69.900 69.900 70.648 -0.748 RESID 11 (T): H 8.080 8.080 8.257 -0.177 RESID 12 (L): N 123.900 123.900 122.203 1.697 RESID 12 (L): HA 4.310 4.310 4.957 -0.647 RESID 12 (L): C 177.700 177.700 175.517 2.183 RESID 12 (L): CA 55.800 55.800 54.044 1.756 RESID 12 (L): CB 42.200 42.200 45.015 -2.815 RESID 12 (L): H 8.390 8.390 8.800 -0.410 RESID 13 (E): N 121.300 121.300 120.068 1.232 RESID 13 (E): HA 4.200 4.200 4.554 -0.354 RESID 13 (E): C 176.500 176.500 174.604 1.896 RESID 13 (E): CA 57.100 57.100 55.592 1.508 RESID 13 (E): CB 29.900 29.900 31.356 -1.456 RESID 13 (E): H 8.430 8.430 8.346 0.084 RESID 14 (A): N 124.100 124.100 122.980 1.120 RESID 14 (A): HA 4.270 4.270 4.760 -0.489 RESID 14 (A): C 177.900 177.900 176.369 1.531 RESID 14 (A): CA 52.800 52.800 52.144 0.656 RESID 14 (A): CB 19.200 19.200 20.205 -1.005 RESID 14 (A): H 8.270 8.270 8.535 -0.265 RESID 15 (Q): N 118.900 118.900 117.998 0.902 RESID 15 (Q): HA 4.240 4.240 4.493 -0.253 RESID 15 (Q): C 176.500 176.500 174.980 1.520 RESID 15 (Q): CA 55.800 55.800 55.231 0.569 RESID 15 (Q): CB 29.400 29.400 30.752 -1.352 RESID 15 (Q): H 8.360 8.360 8.332 0.028 RESID 16 (T): N 114.900 114.900 114.782 0.118 RESID 16 (T): HA 4.360 4.360 4.682 -0.322 RESID 16 (T): C 174.600 174.600 173.778 0.822 RESID 16 (T): CA 61.900 61.900 61.558 0.342 RESID 16 (T): CB 69.800 69.800 69.981 -0.181 RESID 16 (T): H 8.190 8.190 8.029 0.161 RESID 17 (Q): N 122.100 122.100 119.921 2.179 RESID 17 (Q): C 176.100 176.100 175.876 0.224 RESID 17 (Q): CA 55.700 55.700 55.431 0.269 RESID 17 (Q): CB 29.700 29.700 29.494 0.206 RESID 17 (Q): H 8.440 8.440 8.409 0.031 RESID 18 (G): N 110.100 110.100 106.989 3.111 RESID 18 (G): CA 44.700 44.700 44.797 -0.097 RESID 18 (G): H 8.370 8.370 8.311 0.059 RESID 19 (P): HA 4.440 4.440 4.527 -0.087 RESID 19 (P): C 177.700 177.700 176.446 1.254 RESID 19 (P): CA 63.700 63.700 62.583 1.117 RESID 19 (P): CB 32.400 32.400 32.411 -0.011 RESID 20 (G): N 109.200 109.200 106.754 2.446 RESID 20 (G): C 174.400 174.400 173.809 0.591 RESID 20 (G): CA 45.400 45.400 45.238 0.162 RESID 20 (G): H 8.620 8.620 8.202 0.418 RESID 21 (S): N 115.000 115.000 117.505 -2.505 RESID 21 (S): HA 4.420 4.420 4.564 -0.144 RESID 21 (S): C 174.600 174.600 174.299 0.301 RESID 21 (S): CA 58.600 58.600 58.104 0.496 RESID 21 (S): CB 64.100 64.100 63.563 0.537 RESID 21 (S): H 8.180 8.180 8.634 -0.454 RESID 22 (M): N 121.500 121.500 119.912 1.588 RESID 22 (M): HA 4.440 4.440 4.742 -0.302 RESID 22 (M): C 175.100 175.100 174.991 0.109 RESID 22 (M): CA 55.600 55.600 54.968 0.632 RESID 22 (M): CB 33.600 33.600 31.370 2.230 RESID 22 (M): H 8.340 8.340 7.906 0.434 RESID 23 (D): N 123.000 123.000 124.207 -1.207 RESID 23 (D): HA 4.610 4.610 4.777 -0.167 RESID 23 (D): CA 54.800 54.800 53.976 0.824 RESID 23 (D): CB 41.700 41.700 41.837 -0.137 RESID 23 (D): H 8.170 8.170 8.517 -0.347 RESID 24 (V): N 123.200 123.200 120.559 2.641 RESID 24 (V): HA 5.040 5.040 4.655 0.385 RESID 24 (V): C 174.900 174.900 174.752 0.148 RESID 24 (V): CA 60.900 60.900 61.093 -0.193 RESID 24 (V): CB 35.100 35.100 35.850 -0.750 RESID 24 (V): H 8.210 8.210 7.668 0.542 RESID 25 (T): N 124.200 124.200 122.435 1.765 RESID 25 (T): HA 5.310 5.310 4.915 0.395 RESID 25 (T): C 172.300 172.300 172.949 -0.649 RESID 25 (T): CA 61.800 61.800 61.138 0.662 RESID 25 (T): CB 71.600 71.600 70.523 1.077 RESID 25 (T): H 9.170 9.170 8.713 0.457 RESID 26 (I): N 122.500 122.500 125.253 -2.753 RESID 26 (I): HA 5.270 5.270 4.390 0.880 RESID 26 (I): C 172.200 172.200 173.989 -1.789 RESID 26 (I): CA 57.700 57.700 59.648 -1.948 RESID 26 (I): CB 42.300 42.300 41.393 0.907 RESID 26 (I): H 8.910 8.910 9.083 -0.173 RESID 27 (Y): N 129.400 129.400 126.111 3.289 RESID 27 (Y): HA 5.180 5.180 5.748 -0.568 RESID 27 (Y): CA 58.500 58.500 56.048 2.452 RESID 27 (Y): CB 37.100 37.100 38.933 -1.833 RESID 27 (Y): H 9.090 9.090 9.079 0.011 RESID 29 (N): CB 42.700 42.700 38.995 3.705 RESID 30 (P): HA 4.850 4.850 4.333 0.517 RESID 30 (P): C 177.000 177.000 175.553 1.447 RESID 30 (P): CA 64.200 64.200 63.054 1.146 RESID 30 (P): CB 32.700 32.700 29.994 2.705 RESID 31 (V): N 112.100 112.100 122.594 -10.494 RESID 31 (V): HA 4.160 4.160 4.340 -0.180 RESID 31 (V): C 175.000 175.000 175.017 -0.017 RESID 31 (V): CA 62.000 62.000 60.061 1.939 RESID 31 (V): CB 31.500 31.500 33.610 -2.110 RESID 31 (V): H 7.290 7.290 8.183 -0.893 RESID 32 (C): N 126.100 126.100 126.962 -0.862 RESID 32 (C): HA 4.360 4.360 4.161 0.199 RESID 32 (C): CA 59.300 59.300 61.256 -1.956 RESID 32 (C): CB 31.200 31.200 27.970 3.230 RESID 32 (C): H 7.780 7.780 9.012 -1.232 RESID 33 (G): C 177.400 177.400 175.953 1.447 RESID 33 (G): CA 47.700 47.700 46.893 0.807 RESID 34 (T): N 123.700 123.700 118.276 5.424 RESID 34 (T): HA 4.250 4.250 4.116 0.134 RESID 34 (T): C 175.600 175.600 176.422 -0.822 RESID 34 (T): CA 67.600 67.600 65.701 1.899 RESID 34 (T): CB 68.700 68.700 68.453 0.247 RESID 34 (T): H 9.110 9.110 8.105 1.005 RESID 35 (S): N 123.600 123.600 118.266 5.334 RESID 35 (S): C 177.900 177.900 176.434 1.466 RESID 35 (S): CA 63.800 63.800 61.497 2.303 RESID 35 (S): CB 63.800 63.800 62.931 0.869 RESID 35 (S): H 9.530 9.530 8.321 1.209 RESID 36 (R): N 113.400 113.400 121.043 -7.643 RESID 36 (R): HA 4.000 4.000 4.123 -0.123 RESID 36 (R): C 179.200 179.200 178.161 1.039 RESID 36 (R): CA 61.300 61.300 58.280 3.020 RESID 36 (R): CB 31.300 31.300 29.738 1.562 RESID 36 (R): H 8.740 8.740 7.980 0.760 RESID 37 (K): N 121.900 121.900 120.150 1.750 RESID 37 (K): HA 4.140 4.140 4.046 0.094 RESID 37 (K): C 179.400 179.400 178.916 0.484 RESID 37 (K): CA 59.700 59.700 59.685 0.014 RESID 37 (K): CB 32.600 32.600 32.181 0.418 RESID 37 (K): H 7.980 7.980 7.760 0.220 RESID 38 (V): N 120.900 120.900 119.923 0.977 RESID 38 (V): HA 3.620 3.620 3.728 -0.108 RESID 38 (V): C 177.300 177.300 177.542 -0.242 RESID 38 (V): CA 67.300 67.300 65.619 1.681 RESID 38 (V): CB 31.900 31.900 31.363 0.537 RESID 38 (V): H 8.670 8.670 7.876 0.794 RESID 39 (L): N 120.200 120.200 119.660 0.540 RESID 39 (L): C 178.300 178.300 179.016 -0.716 RESID 39 (L): CA 58.600 58.600 57.966 0.634 RESID 39 (L): CB 41.600 41.600 41.250 0.350 RESID 39 (L): H 8.300 8.300 8.230 0.070 RESID 40 (G): N 103.600 103.600 107.078 -3.478 RESID 40 (G): C 176.600 176.600 176.383 0.217 RESID 40 (G): CA 47.400 47.400 47.060 0.340 RESID 40 (G): H 8.050 8.050 8.444 -0.394 RESID 41 (M): N 122.300 122.300 121.905 0.395 RESID 41 (M): HA 4.030 4.030 4.152 -0.122 RESID 41 (M): C 179.200 179.200 178.837 0.363 RESID 41 (M): CA 59.900 59.900 57.940 1.960 RESID 41 (M): CB 33.600 33.600 31.929 1.671 RESID 41 (M): H 8.310 8.310 7.815 0.495 RESID 42 (I): N 120.600 120.600 119.606 0.994 RESID 42 (I): HA 3.540 3.540 3.569 -0.029 RESID 42 (I): C 177.600 177.600 178.081 -0.481 RESID 42 (I): CA 66.200 66.200 65.139 1.061 RESID 42 (I): CB 39.100 39.100 37.365 1.735 RESID 42 (I): H 8.260 8.260 8.181 0.079 RESID 43 (R): N 117.200 117.200 119.389 -2.189 RESID 43 (R): C 182.100 182.100 178.962 3.138 RESID 43 (R): CA 59.100 59.100 58.816 0.284 RESID 43 (R): CB 29.400 29.400 29.753 -0.353 RESID 43 (R): H 7.810 7.810 8.125 -0.315 RESID 44 (E): N 122.200 122.200 117.831 4.369 RESID 44 (E): HA 4.050 4.050 4.158 -0.108 RESID 44 (E): C 177.600 177.600 177.669 -0.069 RESID 44 (E): CA 59.100 59.100 58.135 0.965 RESID 44 (E): CB 29.500 29.500 29.582 -0.082 RESID 44 (E): H 8.670 8.670 8.009 0.661 RESID 45 (A): N 120.400 120.400 120.434 -0.034 RESID 45 (A): HA 4.420 4.420 4.173 0.247 RESID 45 (A): C 177.300 177.300 177.975 -0.675 RESID 45 (A): CA 52.500 52.500 53.123 -0.623 RESID 45 (A): CB 18.400 18.400 19.543 -1.143 RESID 45 (A): H 7.430 7.430 7.780 -0.350 RESID 46 (G): N 106.000 106.000 105.517 0.483 RESID 46 (G): C 173.800 173.800 173.295 0.505 RESID 46 (G): CA 45.300 45.300 44.684 0.616 RESID 46 (G): H 8.080 8.080 7.734 0.346 RESID 47 (I): N 121.500 121.500 118.896 2.604 RESID 47 (I): HA 4.100 4.100 4.458 -0.358 RESID 47 (I): C 174.100 174.100 173.472 0.628 RESID 47 (I): CA 59.700 59.700 59.972 -0.272 RESID 47 (I): CB 41.100 41.100 42.330 -1.230 RESID 47 (I): H 7.180 7.180 7.458 -0.278 RESID 48 (E): N 127.000 127.000 121.683 5.317 RESID 48 (E): HA 5.200 5.200 4.666 0.534 RESID 48 (E): CA 51.300 51.300 52.682 -1.382 RESID 48 (E): CB 29.400 29.400 29.286 0.114 RESID 48 (E): H 8.440 8.440 8.474 -0.034 RESID 49 (P): HA 4.640 4.640 4.589 0.051 RESID 49 (P): C 175.200 175.200 175.755 -0.555 RESID 49 (P): CA 61.900 61.900 62.315 -0.415 RESID 49 (P): CB 32.700 32.700 32.811 -0.111 RESID 50 (H): N 119.000 119.000 117.737 1.263 RESID 50 (H): HA 4.700 4.700 4.879 -0.179 RESID 50 (H): C 174.200 174.200 174.684 -0.484 RESID 50 (H): CA 55.400 55.400 54.977 0.423 RESID 50 (H): CB 29.100 29.100 32.064 -2.964 RESID 50 (H): H 9.160 9.160 8.352 0.808 RESID 51 (V): N 128.400 128.400 122.713 5.687 RESID 51 (V): HA 4.240 4.240 4.875 -0.635 RESID 51 (V): C 175.600 175.600 174.899 0.701 RESID 51 (V): CA 62.200 62.200 61.952 0.248 RESID 51 (V): CB 32.200 32.200 32.412 -0.212 RESID 51 (V): H 8.760 8.760 8.599 0.161 RESID 52 (I): N 129.400 129.400 128.689 0.711 RESID 52 (I): HA 4.220 4.220 4.483 -0.263 RESID 52 (I): C 176.500 176.500 175.030 1.470 RESID 52 (I): CA 60.300 60.300 60.646 -0.346 RESID 52 (I): CB 38.200 38.200 41.562 -3.362 RESID 52 (I): H 9.000 9.000 8.898 0.102 RESID 53 (E): N 129.900 129.900 126.578 3.322 RESID 53 (E): HA 5.130 5.130 4.735 0.395 RESID 53 (E): C 174.200 174.200 174.984 -0.784 RESID 53 (E): CA 55.900 55.900 55.799 0.101 RESID 53 (E): CB 28.300 28.300 28.886 -0.586 RESID 53 (E): H 9.180 9.180 8.727 0.453 RESID 54 (Y): N 124.200 124.200 125.020 -0.820 RESID 54 (Y): HA 5.200 5.200 4.573 0.627 RESID 54 (Y): C 174.200 174.200 174.290 -0.090 RESID 54 (Y): CA 54.100 54.100 58.458 -4.358 RESID 54 (Y): CB 38.000 38.000 40.194 -2.194 RESID 54 (Y): H 8.460 8.460 8.034 0.426 RESID 55 (M): N 121.900 121.900 120.096 1.804 RESID 55 (M): H 7.660 7.660 8.123 -0.463 RESID 56 (K): C 176.700 176.700 175.860 0.840 RESID 56 (K): CA 56.900 56.900 56.594 0.306 RESID 56 (K): CB 29.200 29.200 31.952 -2.752 RESID 57 (T): N 114.700 114.700 117.100 -2.400 RESID 57 (T): HA 4.720 4.720 4.581 0.139 RESID 57 (T): CB 70.500 70.500 68.998 1.502 RESID 57 (T): H 7.940 7.940 7.880 0.060 RESID 58 (P): HA 4.700 4.700 4.581 0.119 RESID 58 (P): C 177.400 177.400 175.564 1.836 RESID 58 (P): CA 62.800 62.800 63.062 -0.262 RESID 58 (P): CB 32.600 32.600 32.451 0.149 RESID 59 (L): N 125.300 125.300 117.592 7.708 RESID 59 (L): HA 4.580 4.580 4.852 -0.272 RESID 59 (L): CB 42.300 42.300 41.242 1.058 RESID 59 (L): H 8.760 8.760 8.236 0.524 RESID 60 (P): HA 4.510 4.510 4.625 -0.115 RESID 60 (P): C 178.400 178.400 177.821 0.579 RESID 60 (P): CA 62.100 62.100 62.137 -0.037 RESID 60 (P): CB 32.300 32.300 32.549 -0.249 RESID 61 (R): N 125.800 125.800 120.213 5.587 RESID 61 (R): HA 3.700 3.700 3.852 -0.152 RESID 61 (R): C 177.800 177.800 177.579 0.221 RESID 61 (R): CA 60.800 60.800 59.850 0.950 RESID 61 (R): CB 30.400 30.400 29.245 1.155 RESID 61 (R): H 8.980 8.980 8.707 0.273 RESID 62 (D): N 113.300 113.300 119.292 -5.992 RESID 62 (D): HA 4.240 4.240 4.236 0.004 RESID 62 (D): C 179.100 179.100 178.338 0.762 RESID 62 (D): CA 57.000 57.000 56.951 0.049 RESID 62 (D): CB 39.700 39.700 39.816 -0.116 RESID 62 (D): H 8.820 8.820 8.666 0.154 RESID 63 (M): N 118.800 118.800 118.817 -0.017 RESID 63 (M): HA 4.460 4.460 4.195 0.265 RESID 63 (M): C 177.700 177.700 179.036 -1.336 RESID 63 (M): CA 57.200 57.200 57.703 -0.503 RESID 63 (M): CB 32.500 32.500 31.669 0.831 RESID 63 (M): H 7.340 7.340 8.117 -0.777 RESID 64 (L): N 121.000 121.000 120.191 0.809 RESID 64 (L): HA 3.960 3.960 4.075 -0.115 RESID 64 (L): C 178.000 178.000 178.707 -0.707 RESID 64 (L): CA 58.300 58.300 58.218 0.082 RESID 64 (L): CB 41.400 41.400 41.557 -0.157 RESID 64 (L): H 7.570 7.570 7.953 -0.383 RESID 65 (V): N 117.200 117.200 120.523 -3.323 RESID 65 (V): HA 3.430 3.430 3.527 -0.097 RESID 65 (V): C 178.500 178.500 177.886 0.614 RESID 65 (V): CA 67.600 67.600 67.756 -0.156 RESID 65 (V): CB 32.000 32.000 31.380 0.620 RESID 65 (V): H 8.250 8.250 8.139 0.111 RESID 66 (E): N 120.200 120.200 119.997 0.203 RESID 66 (E): HA 4.340 4.340 4.046 0.294 RESID 66 (E): C 178.500 178.500 179.418 -0.918 RESID 66 (E): CA 58.700 58.700 59.576 -0.876 RESID 66 (E): CB 29.200 29.200 29.620 -0.420 RESID 66 (E): H 7.510 7.510 7.828 -0.318 RESID 67 (L): N 121.100 121.100 119.208 1.892 RESID 67 (L): HA 3.990 3.990 4.072 -0.082 RESID 67 (L): C 179.400 179.400 179.017 0.383 RESID 67 (L): CA 58.400 58.400 57.858 0.541 RESID 67 (L): CB 41.800 41.800 42.198 -0.398 RESID 67 (L): H 8.480 8.480 7.947 0.533 RESID 68 (L): N 118.500 118.500 117.389 1.111 RESID 68 (L): HA 3.780 3.780 4.224 -0.444 RESID 68 (L): C 179.100 179.100 178.273 0.827 RESID 68 (L): CA 58.700 58.700 57.888 0.812 RESID 68 (L): CB 41.400 41.400 41.424 -0.024 RESID 68 (L): H 8.250 8.250 8.306 -0.056 RESID 69 (R): N 119.200 119.200 118.588 0.612 RESID 69 (R): HA 4.050 4.050 4.284 -0.234 RESID 69 (R): C 180.400 180.400 178.009 2.391 RESID 69 (R): CA 59.500 59.500 58.347 1.153 RESID 69 (R): CB 30.100 30.100 30.176 -0.076 RESID 69 (R): H 7.950 7.950 8.429 -0.479 RESID 70 (Q): N 118.500 118.500 117.197 1.303 RESID 70 (Q): HA 4.030 4.030 4.163 -0.133 RESID 70 (Q): C 179.900 179.900 178.027 1.873 RESID 70 (Q): CA 58.900 58.900 57.668 1.232 RESID 70 (Q): CB 29.400 29.400 28.468 0.932 RESID 70 (Q): H 8.450 8.450 7.748 0.702 RESID 71 (M): N 117.500 117.500 119.415 -1.915 RESID 71 (M): HA 4.140 4.140 4.082 0.058 RESID 71 (M): C 175.200 175.200 176.431 -1.231 RESID 71 (M): CA 58.200 58.200 58.291 -0.091 RESID 71 (M): CB 36.200 36.200 32.888 3.312 RESID 71 (M): H 8.380 8.380 7.861 0.519 RESID 72 (A): N 120.400 120.400 117.691 2.709 RESID 72 (A): HA 4.030 4.030 4.525 -0.495 RESID 72 (A): C 176.600 176.600 176.938 -0.338 RESID 72 (A): CA 52.800 52.800 51.980 0.820 RESID 72 (A): CB 16.500 16.500 21.605 -5.105 RESID 72 (A): H 8.100 8.100 7.473 0.627 RESID 73 (I): N 108.600 108.600 115.609 -7.009 RESID 73 (I): C 174.700 174.700 174.509 0.191 RESID 73 (I): CA 58.900 58.900 58.804 0.096 RESID 73 (I): CB 41.600 41.600 39.257 2.344 RESID 73 (I): H 7.240 7.240 8.011 -0.771 RESID 74 (S): N 116.500 116.500 117.773 -1.273 RESID 74 (S): HA 4.780 4.780 4.494 0.286 RESID 74 (S): CA 55.900 55.900 58.833 -2.933 RESID 74 (S): CB 63.500 63.500 63.244 0.256 RESID 74 (S): H 8.290 8.290 8.576 -0.286 RESID 75 (P): HA 4.760 4.760 4.391 0.369 RESID 75 (P): C 178.200 178.200 177.610 0.590 RESID 75 (P): CA 65.600 65.600 64.814 0.786 RESID 75 (P): CB 32.100 32.100 32.013 0.087 RESID 76 (R): N 114.400 114.400 117.841 -3.441 RESID 76 (R): C 178.100 178.100 176.901 1.199 RESID 76 (R): CA 60.000 60.000 59.015 0.985 RESID 76 (R): CB 29.400 29.400 30.328 -0.928 RESID 76 (R): H 8.340 8.340 8.147 0.193 RESID 77 (A): N 119.400 119.400 117.340 2.060 RESID 77 (A): HA 4.230 4.230 4.499 -0.269 RESID 77 (A): C 178.100 178.100 176.784 1.316 RESID 77 (A): CA 53.800 53.800 51.135 2.665 RESID 77 (A): CB 18.600 18.600 19.003 -0.403 RESID 77 (A): H 7.720 7.720 7.512 0.208 RESID 78 (L): N 119.400 119.400 120.168 -0.768 RESID 78 (L): HA 4.380 4.380 4.370 0.010 RESID 78 (L): C 174.800 174.800 176.664 -1.864 RESID 78 (L): CA 52.900 52.900 54.994 -2.094 RESID 78 (L): CB 44.100 44.100 43.264 0.836 RESID 78 (L): H 7.610 7.610 7.293 0.317 RESID 79 (L): N 118.700 118.700 120.749 -2.049 RESID 79 (L): HA 4.650 4.650 3.935 0.715 RESID 79 (L): C 178.900 178.900 176.878 2.022 RESID 79 (L): CA 55.100 55.100 54.803 0.297 RESID 79 (L): CB 44.600 44.600 39.386 5.214 RESID 79 (L): H 7.220 7.220 7.673 -0.453 RESID 80 (R): N 124.000 124.000 124.145 -0.145 RESID 80 (R): HA 4.220 4.220 4.011 0.209 RESID 80 (R): C 174.800 174.800 177.206 -2.406 RESID 80 (R): CA 56.200 56.200 56.573 -0.373 RESID 80 (R): CB 30.700 30.700 30.751 -0.051 RESID 80 (R): H 8.780 8.780 8.082 0.698 RESID 81 (A): N 124.400 124.400 122.941 1.459 RESID 81 (A): HA 2.490 2.490 4.217 -1.727 RESID 81 (A): C 177.600 177.600 178.655 -1.055 RESID 81 (A): CA 52.700 52.700 54.956 -2.256 RESID 81 (A): CB 18.600 18.600 19.012 -0.412 RESID 81 (A): H 7.420 7.420 8.691 -1.271 RESID 82 (K): N 114.500 114.500 117.069 -2.569 RESID 82 (K): HA 4.250 4.250 4.020 0.230 RESID 82 (K): C 177.700 177.700 178.723 -1.023 RESID 82 (K): CA 55.800 55.800 58.161 -2.361 RESID 82 (K): CB 31.400 31.400 32.300 -0.900 RESID 82 (K): H 8.190 8.190 7.791 0.399 RESID 83 (E): N 118.700 118.700 119.625 -0.925 RESID 83 (E): HA 4.200 4.200 4.350 -0.150 RESID 83 (E): CA 55.800 55.800 54.500 1.300 RESID 83 (E): CB 29.300 29.300 27.887 1.413 RESID 83 (E): H 7.120 7.120 7.700 -0.580 RESID 84 (A): HA 4.210 4.210 3.897 0.313 RESID 84 (A): C 180.900 180.900 179.301 1.599 RESID 84 (A): CA 55.700 55.700 55.864 -0.164 RESID 84 (A): CB 17.800 17.800 18.844 -1.044 RESID 85 (R): N 115.800 115.800 119.024 -3.224 RESID 85 (R): HA 4.060 4.060 3.983 0.077 RESID 85 (R): C 178.200 178.200 177.932 0.268 RESID 85 (R): CA 56.900 56.900 58.968 -2.068 RESID 85 (R): CB 29.900 29.900 29.750 0.149 RESID 85 (R): H 9.280 9.280 8.127 1.153 RESID 86 (Y): N 118.300 118.300 119.785 -1.485 RESID 86 (Y): HA 3.840 3.840 4.063 -0.223 RESID 86 (Y): C 176.500 176.500 176.764 -0.264 RESID 86 (Y): CA 61.200 61.200 61.586 -0.386 RESID 86 (Y): CB 38.200 38.200 37.909 0.291 RESID 86 (Y): H 7.270 7.270 8.663 -1.393 RESID 87 (A): N 120.500 120.500 119.906 0.594 RESID 87 (A): HA 4.340 4.340 3.929 0.411 RESID 87 (A): C 181.900 181.900 180.337 1.563 RESID 87 (A): CA 54.400 54.400 53.968 0.433 RESID 87 (A): CB 18.400 18.400 17.978 0.422 RESID 87 (A): H 7.110 7.110 7.669 -0.559 RESID 88 (E): N 119.500 119.500 120.007 -0.507 RESID 88 (E): HA 3.980 3.980 4.010 -0.030 RESID 88 (E): C 178.800 178.800 178.457 0.343 RESID 88 (E): CA 59.300 59.300 58.839 0.461 RESID 88 (E): CB 30.500 30.500 29.530 0.970 RESID 88 (E): H 8.240 8.240 8.159 0.081 RESID 89 (L): N 115.100 115.100 117.070 -1.970 RESID 89 (L): HA 4.280 4.280 4.238 0.042 RESID 89 (L): C 176.900 176.900 177.412 -0.512 RESID 89 (L): CA 54.500 54.500 55.456 -0.956 RESID 89 (L): CB 42.800 42.800 42.405 0.395 RESID 89 (L): H 7.430 7.430 7.898 -0.468 RESID 90 (G): N 108.200 108.200 106.080 2.120 RESID 90 (G): C 176.900 176.900 175.719 1.181 RESID 90 (G): CA 47.000 47.000 45.528 1.472 RESID 90 (G): H 7.690 7.690 7.725 -0.035 RESID 91 (L): N 113.000 113.000 119.047 -6.047 RESID 91 (L): HA 3.770 3.770 4.027 -0.257 RESID 91 (L): CA 55.700 55.700 56.749 -1.049 RESID 91 (L): CB 39.300 39.300 41.105 -1.805 RESID 91 (L): H 7.000 7.000 7.405 -0.405 RESID 92 (D): N 117.000 117.000 114.286 2.714 RESID 92 (D): HA 4.440 4.440 4.525 -0.085 RESID 92 (D): C 175.400 175.400 176.320 -0.920 RESID 92 (D): CA 54.800 54.800 55.190 -0.390 RESID 92 (D): CB 40.700 40.700 40.490 0.209 RESID 92 (D): H 8.510 8.510 7.796 0.714 RESID 93 (D): N 120.600 120.600 120.831 -0.231 RESID 93 (D): HA 4.580 4.580 4.623 -0.043 RESID 93 (D): C 176.000 176.000 177.070 -1.070 RESID 93 (D): CA 52.100 52.100 53.936 -1.836 RESID 93 (D): CB 41.500 41.500 41.337 0.163 RESID 93 (D): H 7.000 7.000 7.623 -0.623 RESID 94 (P): HA 4.300 4.300 4.295 0.005 RESID 94 (P): C 178.100 178.100 178.066 0.034 RESID 94 (P): CA 63.800 63.800 64.704 -0.904 RESID 94 (P): CB 32.200 32.200 31.893 0.307 RESID 95 (A): N 121.900 121.900 120.962 0.938 RESID 95 (A): HA 4.270 4.270 4.156 0.114 RESID 95 (A): C 178.400 178.400 178.076 0.324 RESID 95 (A): CA 52.500 52.500 52.985 -0.485 RESID 95 (A): CB 19.200 19.200 18.752 0.449 RESID 95 (A): H 8.610 8.610 8.275 0.335 RESID 96 (L): N 117.600 117.600 118.198 -0.598 RESID 96 (L): HA 4.170 4.170 4.171 -0.001 RESID 96 (L): C 177.600 177.600 176.319 1.281 RESID 96 (L): CA 55.500 55.500 55.267 0.233 RESID 96 (L): CB 42.400 42.400 42.367 0.034 RESID 96 (L): H 7.010 7.010 7.420 -0.410 RESID 97 (S): N 119.200 119.200 110.953 8.247 RESID 97 (S): HA 4.360 4.360 4.726 -0.366 RESID 97 (S): C 174.400 174.400 174.169 0.231 RESID 97 (S): CA 57.300 57.300 57.214 0.086 RESID 97 (S): CB 64.900 64.900 65.900 -1.000 RESID 97 (S): H 8.620 8.620 7.984 0.636 RESID 98 (D): N 122.000 122.000 122.408 -0.408 RESID 98 (D): HA 4.270 4.270 4.355 -0.085 RESID 98 (D): C 178.100 178.100 178.064 0.036 RESID 98 (D): CA 57.800 57.800 57.636 0.164 RESID 98 (D): CB 40.100 40.100 40.783 -0.683 RESID 98 (D): H 9.050 9.050 8.777 0.273 RESID 99 (E): N 116.100 116.100 120.498 -4.398 RESID 99 (E): HA 3.790 3.790 4.062 -0.272 RESID 99 (E): C 176.800 176.800 178.991 -2.191 RESID 99 (E): CA 59.900 59.900 59.370 0.530 RESID 99 (E): CB 29.200 29.200 29.173 0.027 RESID 99 (E): H 8.250 8.250 8.728 -0.478 RESID 100 (V): N 118.000 118.000 116.556 1.444 RESID 100 (V): HA 3.810 3.810 3.826 -0.016 RESID 100 (V): C 179.200 179.200 178.168 1.032 RESID 100 (V): CA 65.600 65.600 65.478 0.122 RESID 100 (V): CB 31.400 31.400 31.427 -0.027 RESID 100 (V): H 7.290 7.290 7.412 -0.122 RESID 101 (L): N 120.100 120.100 120.876 -0.776 RESID 101 (L): HA 3.950 3.950 4.046 -0.096 RESID 101 (L): CA 58.100 58.100 57.985 0.115 RESID 101 (L): CB 41.500 41.500 40.797 0.703 RESID 101 (L): H 7.610 7.610 7.800 -0.190 RESID 102 (I): N 118.900 118.900 119.752 -0.852 RESID 102 (I): HA 3.420 3.420 3.556 -0.136 RESID 102 (I): C 177.700 177.700 177.795 -0.095 RESID 102 (I): CA 66.400 66.400 66.275 0.125 RESID 102 (I): CB 38.500 38.500 37.676 0.824 RESID 102 (I): H 8.260 8.260 8.581 -0.321 RESID 103 (D): N 118.000 118.000 119.890 -1.890 RESID 103 (D): HA 4.320 4.320 4.243 0.077 RESID 103 (D): C 179.400 179.400 178.452 0.948 RESID 103 (D): CA 57.800 57.800 57.742 0.057 RESID 103 (D): CB 40.100 40.100 40.736 -0.636 RESID 103 (D): H 8.080 8.080 8.114 -0.034 RESID 104 (A): N 121.500 121.500 121.405 0.095 RESID 104 (A): HA 4.070 4.070 4.168 -0.098 RESID 104 (A): C 179.900 179.900 179.487 0.413 RESID 104 (A): CA 55.400 55.400 54.865 0.534 RESID 104 (A): CB 17.700 17.700 18.510 -0.810 RESID 104 (A): H 8.210 8.210 8.014 0.196 RESID 105 (M): N 115.800 115.800 119.469 -3.669 RESID 105 (M): HA 3.940 3.940 4.118 -0.178 RESID 105 (M): C 176.700 176.700 178.514 -1.814 RESID 105 (M): CA 59.500 59.500 58.998 0.501 RESID 105 (M): CB 35.400 35.400 32.962 2.438 RESID 105 (M): H 7.520 7.520 7.785 -0.265 RESID 106 (I): N 118.100 118.100 116.441 1.659 RESID 106 (I): HA 4.020 4.020 3.843 0.177 RESID 106 (I): C 178.200 178.200 177.563 0.637 RESID 106 (I): CA 62.000 62.000 63.373 -1.373 RESID 106 (I): CB 36.700 36.700 36.847 -0.147 RESID 106 (I): H 7.730 7.730 8.488 -0.758 RESID 107 (S): N 112.400 112.400 113.046 -0.646 RESID 107 (S): HA 4.340 4.340 4.398 -0.058 RESID 107 (S): C 174.800 174.800 175.110 -0.310 RESID 107 (S): CA 60.400 60.400 59.476 0.924 RESID 107 (S): CB 64.000 64.000 64.314 -0.314 RESID 107 (S): H 8.160 8.160 7.452 0.708 RESID 108 (N): N 116.400 116.400 120.480 -4.080 RESID 108 (N): HA 5.290 5.290 4.921 0.369 RESID 108 (N): CA 51.100 51.100 51.888 -0.788 RESID 108 (N): CB 40.200 40.200 38.228 1.972 RESID 108 (N): H 7.700 7.700 7.904 -0.204 RESID 109 (P): HA 4.770 4.770 4.365 0.405 RESID 109 (P): CA 65.800 65.800 65.081 0.719 RESID 109 (P): CB 32.200 32.200 31.771 0.429 RESID 110 (V): N 119.100 119.100 117.739 1.361 RESID 110 (V): HA 4.050 4.050 3.863 0.187 RESID 110 (V): C 175.200 175.200 176.508 -1.308 RESID 110 (V): CA 64.600 64.600 63.190 1.410 RESID 110 (V): CB 31.200 31.200 31.218 -0.018 RESID 110 (V): H 8.280 8.280 7.972 0.308 RESID 111 (L): N 115.200 115.200 111.421 3.779 RESID 111 (L): CA 55.400 55.400 55.083 0.317 RESID 111 (L): CB 44.200 44.200 41.779 2.421 RESID 111 (L): H 8.420 8.420 7.217 1.203 RESID 112 (M): N 118.900 118.900 120.741 -1.841 RESID 112 (M): HA 4.060 4.060 4.223 -0.163 RESID 112 (M): CA 56.500 56.500 56.700 -0.200 RESID 112 (M): CB 35.600 35.600 32.215 3.385 RESID 112 (M): H 7.940 7.940 7.691 0.249 RESID 113 (N): N 125.800 125.800 121.886 3.914 RESID 113 (N): HA 4.640 4.640 4.672 -0.032 RESID 113 (N): C 170.700 170.700 175.884 -5.184 RESID 113 (N): CA 52.200 52.200 53.427 -1.227 RESID 113 (N): CB 36.900 36.900 38.867 -1.966 RESID 113 (N): H 9.140 9.140 8.278 0.862 RESID 114 (R): N 113.200 113.200 120.471 -7.271 RESID 114 (R): CA 53.800 53.800 59.124 -5.324 RESID 114 (R): CB 30.800 30.800 29.119 1.681 RESID 114 (R): H 7.970 7.970 8.270 -0.300 RESID 115 (P): HA 4.820 4.820 4.391 0.429 RESID 115 (P): C 175.400 175.400 175.918 -0.518 RESID 115 (P): CA 62.600 62.600 62.505 0.095 RESID 115 (P): CB 33.400 33.400 30.603 2.797 RESID 116 (V): N 124.500 124.500 126.822 -2.322 RESID 116 (V): HA 5.080 5.080 4.342 0.738 RESID 116 (V): C 174.500 174.500 174.184 0.316 RESID 116 (V): CA 62.500 62.500 61.511 0.989 RESID 116 (V): CB 33.000 33.000 35.132 -2.132 RESID 116 (V): H 7.840 7.840 8.659 -0.819 RESID 117 (V): N 128.000 128.000 128.618 -0.618 RESID 117 (V): HA 4.780 4.780 4.336 0.444 RESID 117 (V): CA 61.000 61.000 60.392 0.609 RESID 117 (V): CB 34.800 34.800 34.682 0.118 RESID 117 (V): H 8.670 8.670 9.041 -0.371 RESID 118 (V): N 125.700 125.700 129.567 -3.867 RESID 118 (V): C 175.700 175.700 174.585 1.115 RESID 118 (V): CA 61.200 61.200 60.607 0.593 RESID 118 (V): CB 35.000 35.000 32.404 2.596 RESID 118 (V): H 9.110 9.110 9.155 -0.045 RESID 119 (T): N 118.500 118.500 119.115 -0.615 RESID 119 (T): HA 5.490 5.490 4.976 0.514 RESID 119 (T): CA 58.800 58.800 58.608 0.192 RESID 119 (T): CB 69.800 69.800 70.522 -0.722 RESID 119 (T): H 9.370 9.370 8.750 0.620 RESID 120 (P): HA 4.480 4.480 4.472 0.008 RESID 120 (P): C 177.800 177.800 177.075 0.725 RESID 120 (P): CA 65.100 65.100 64.600 0.500 RESID 120 (P): CB 32.300 32.300 31.705 0.595 RESID 121 (K): N 113.600 113.600 118.025 -4.425 RESID 121 (K): HA 4.260 4.260 4.486 -0.226 RESID 121 (K): C 176.400 176.400 175.725 0.675 RESID 121 (K): CA 57.200 57.200 55.158 2.042 RESID 121 (K): CB 33.800 33.800 33.982 -0.182 RESID 121 (K): H 8.360 8.360 7.993 0.367 RESID 122 (G): N 108.400 108.400 106.218 2.182 RESID 122 (G): C 169.500 169.500 171.880 -2.380 RESID 122 (G): CA 45.100 45.100 45.235 -0.135 RESID 122 (G): H 7.900 7.900 7.562 0.338 RESID 123 (V): N 117.100 117.100 119.503 -2.403 RESID 123 (V): HA 5.460 5.460 4.931 0.529 RESID 123 (V): C 176.100 176.100 175.493 0.607 RESID 123 (V): CA 60.000 60.000 60.688 -0.688 RESID 123 (V): CB 34.800 34.800 34.617 0.183 RESID 123 (V): H 8.080 8.080 8.311 -0.231 RESID 124 (R): N 122.300 122.300 123.542 -1.242 RESID 124 (R): HA 4.660 4.660 4.510 0.150 RESID 124 (R): C 174.800 174.800 173.862 0.938 RESID 124 (R): CA 54.400 54.400 54.694 -0.294 RESID 124 (R): CB 35.900 35.900 33.957 1.943 RESID 124 (R): H 8.510 8.510 8.832 -0.322 RESID 125 (L): N 125.500 125.500 121.856 3.644 RESID 125 (L): HA 4.600 4.600 4.263 0.337 RESID 125 (L): C 176.500 176.500 177.108 -0.608 RESID 125 (L): CA 54.700 54.700 56.241 -1.541 RESID 125 (L): CB 40.900 40.900 42.113 -1.213 RESID 125 (L): H 8.860 8.860 8.646 0.214 RESID 126 (C): N 129.700 129.700 123.173 6.527 RESID 126 (C): HA 4.490 4.490 4.198 0.292 RESID 126 (C): C 172.000 172.000 174.722 -2.722 RESID 126 (C): CA 59.900 59.900 59.603 0.297 RESID 126 (C): CB 27.300 27.300 27.771 -0.471 RESID 126 (C): H 8.540 8.540 8.457 0.083 RESID 127 (R): N 117.500 117.500 119.033 -1.533 RESID 127 (R): HA 4.190 4.190 4.675 -0.485 RESID 127 (R): CA 53.200 53.200 53.356 -0.156 RESID 127 (R): CB 33.400 33.400 32.358 1.042 RESID 127 (R): H 6.930 6.930 7.102 -0.172 RESID 128 (P): C 177.100 177.100 177.112 -0.012 RESID 128 (P): CA 63.200 63.200 62.415 0.785 RESID 128 (P): CB 35.300 35.300 32.550 2.750 RESID 129 (A): N 124.000 124.000 120.829 3.171 RESID 129 (A): HA 3.850 3.850 4.024 -0.174 RESID 129 (A): C 177.700 177.700 180.120 -2.420 RESID 129 (A): CA 55.200 55.200 55.156 0.044 RESID 129 (A): CB 19.900 19.900 18.445 1.455 RESID 129 (A): H 9.320 9.320 8.551 0.769 RESID 130 (E): N 111.600 111.600 117.986 -6.386 RESID 130 (E): HA 3.840 3.840 4.022 -0.182 RESID 130 (E): C 178.200 178.200 178.969 -0.769 RESID 130 (E): CA 60.500 60.500 60.067 0.433 RESID 130 (E): CB 28.100 28.100 29.358 -1.258 RESID 130 (E): H 9.490 9.490 8.726 0.764 RESID 131 (T): N 116.100 116.100 113.645 2.455 RESID 131 (T): HA 4.040 4.040 4.001 0.039 RESID 131 (T): C 175.800 175.800 176.814 -1.014 RESID 131 (T): CA 65.600 65.600 65.422 0.178 RESID 131 (T): CB 69.800 69.800 68.567 1.233 RESID 131 (T): H 7.940 7.940 7.578 0.362 RESID 132 (V): N 119.200 119.200 121.796 -2.596 RESID 132 (V): HA 3.880 3.880 3.689 0.191 RESID 132 (V): C 176.500 176.500 177.605 -1.105 RESID 132 (V): CA 64.100 64.100 65.431 -1.331 RESID 132 (V): CB 32.400 32.400 31.205 1.195 RESID 132 (V): H 8.130 8.130 7.674 0.456 RESID 133 (Q): N 118.500 118.500 119.019 -0.519 RESID 133 (Q): HA 3.850 3.850 4.030 -0.180 RESID 133 (Q): C 178.500 178.500 177.908 0.592 RESID 133 (Q): CA 58.800 58.800 58.838 -0.038 RESID 133 (Q): CB 28.000 28.000 28.624 -0.624 RESID 133 (Q): H 7.690 7.690 7.883 -0.193 RESID 134 (E): N 115.200 115.200 118.708 -3.508 RESID 134 (E): HA 4.140 4.140 4.228 -0.088 RESID 134 (E): C 177.000 177.000 178.217 -1.217 RESID 134 (E): CA 57.800 57.800 57.572 0.228 RESID 134 (E): CB 29.900 29.900 29.911 -0.011 RESID 134 (E): H 7.620 7.620 7.704 -0.084 RESID 135 (L): N 115.600 115.600 120.346 -4.746 RESID 135 (L): HA 4.220 4.220 4.166 0.054 RESID 135 (L): C 176.100 176.100 176.313 -0.213 RESID 135 (L): CA 53.800 53.800 56.411 -2.611 RESID 135 (L): CB 43.300 43.300 42.756 0.544 RESID 135 (L): H 7.740 7.740 7.847 -0.107 N HA C CA CB H RESID 10 (G): 2.434 ----- 1.438 0.366 ----- -0.438 RESID 11 (T): -0.013 -0.709 ----- 0.529 -0.748 -0.177 RESID 12 (L): 1.697 -0.647 2.183 1.756 -2.815 -0.410 RESID 13 (E): 1.232 -0.354 1.896 1.508 -1.456 0.084 RESID 14 (A): 1.120 -0.489 1.531 0.656 -1.005 -0.265 RESID 15 (Q): 0.902 -0.253 1.520 0.569 -1.352 0.028 RESID 16 (T): 0.118 -0.322 0.822 0.342 -0.181 0.161 RESID 17 (Q): 2.179 ----- 0.224 0.269 0.206 0.031 RESID 18 (G): 3.111 ----- ----- -0.097 ----- 0.059 RESID 19 (P): ----- -0.087 1.254 1.117 -0.011 ----- RESID 20 (G): 2.446 ----- 0.591 0.162 ----- 0.418 RESID 21 (S): -2.505 -0.144 0.301 0.496 0.537 -0.454 RESID 22 (M): 1.588 -0.302 0.109 0.632 2.230 0.434 RESID 23 (D): -1.207 -0.167 ----- 0.824 -0.137 -0.347 RESID 24 (V): 2.641 0.385 0.148 -0.193 -0.750 0.542 RESID 25 (T): 1.765 0.395 -0.649 0.662 1.077 0.457 RESID 26 (I): -2.753 0.880 -1.789 -1.948 0.907 -0.173 RESID 27 (Y): 3.289 -0.568 ----- 2.452 -1.833 0.011 RESID 29 (N): ----- ----- ----- ----- 3.705 ----- RESID 30 (P): ----- 0.517 1.447 1.146 2.705 ----- RESID 31 (V): -10.494 -0.180 -0.017 1.939 -2.110 -0.893 RESID 32 (C): -0.862 0.199 ----- -1.956 3.230 -1.232 RESID 33 (G): ----- ----- 1.447 0.807 ----- ----- RESID 34 (T): 5.424 0.134 -0.822 1.899 0.247 1.005 RESID 35 (S): 5.334 ----- 1.466 2.303 0.869 1.209 RESID 36 (R): -7.643 -0.123 1.039 3.020 1.562 0.760 RESID 37 (K): 1.750 0.094 0.484 0.014 0.418 0.220 RESID 38 (V): 0.977 -0.108 -0.242 1.681 0.537 0.794 RESID 39 (L): 0.540 ----- -0.716 0.634 0.350 0.070 RESID 40 (G): -3.478 ----- 0.217 0.340 ----- -0.394 RESID 41 (M): 0.395 -0.122 0.363 1.960 1.671 0.495 RESID 42 (I): 0.994 -0.029 -0.481 1.061 1.735 0.079 RESID 43 (R): -2.189 ----- 3.138 0.284 -0.353 -0.315 RESID 44 (E): 4.369 -0.108 -0.069 0.965 -0.082 0.661 RESID 45 (A): -0.034 0.247 -0.675 -0.623 -1.143 -0.350 RESID 46 (G): 0.483 ----- 0.505 0.616 ----- 0.346 RESID 47 (I): 2.604 -0.358 0.628 -0.272 -1.230 -0.278 RESID 48 (E): 5.317 0.534 ----- -1.382 0.114 -0.034 RESID 49 (P): ----- 0.051 -0.555 -0.415 -0.111 ----- RESID 50 (H): 1.263 -0.179 -0.484 0.423 -2.964 0.808 RESID 51 (V): 5.687 -0.635 0.701 0.248 -0.212 0.161 RESID 52 (I): 0.711 -0.263 1.470 -0.346 -3.362 0.102 RESID 53 (E): 3.322 0.395 -0.784 0.101 -0.586 0.453 RESID 54 (Y): -0.820 0.627 -0.090 -4.358 -2.194 0.426 RESID 55 (M): 1.804 ----- ----- ----- ----- -0.463 RESID 56 (K): ----- ----- 0.840 0.306 -2.752 ----- RESID 57 (T): -2.400 0.139 ----- ----- 1.502 0.060 RESID 58 (P): ----- 0.119 1.836 -0.262 0.149 ----- RESID 59 (L): 7.708 -0.272 ----- ----- 1.058 0.524 RESID 60 (P): ----- -0.115 0.579 -0.037 -0.249 ----- RESID 61 (R): 5.587 -0.152 0.221 0.950 1.155 0.273 RESID 62 (D): -5.992 0.004 0.762 0.049 -0.116 0.154 RESID 63 (M): -0.017 0.265 -1.336 -0.503 0.831 -0.777 RESID 64 (L): 0.809 -0.115 -0.707 0.082 -0.157 -0.383 RESID 65 (V): -3.323 -0.097 0.614 -0.156 0.620 0.111 RESID 66 (E): 0.203 0.294 -0.918 -0.876 -0.420 -0.318 RESID 67 (L): 1.892 -0.082 0.383 0.541 -0.398 0.533 RESID 68 (L): 1.111 -0.444 0.827 0.812 -0.024 -0.056 RESID 69 (R): 0.612 -0.234 2.391 1.153 -0.076 -0.479 RESID 70 (Q): 1.303 -0.133 1.873 1.232 0.932 0.702 RESID 71 (M): -1.915 0.058 -1.231 -0.091 3.312 0.519 RESID 72 (A): 2.709 -0.495 -0.338 0.820 -5.105 0.627 RESID 73 (I): -7.009 ----- 0.191 0.096 2.344 -0.771 RESID 74 (S): -1.273 0.286 ----- -2.933 0.256 -0.286 RESID 75 (P): ----- 0.369 0.590 0.786 0.087 ----- RESID 76 (R): -3.441 ----- 1.199 0.985 -0.928 0.193 RESID 77 (A): 2.060 -0.269 1.316 2.665 -0.403 0.208 RESID 78 (L): -0.768 0.010 -1.864 -2.094 0.836 0.317 RESID 79 (L): -2.049 0.715 2.022 0.297 5.214 -0.453 RESID 80 (R): -0.145 0.209 -2.406 -0.373 -0.051 0.698 RESID 81 (A): 1.459 -1.727 -1.055 -2.256 -0.412 -1.271 RESID 82 (K): -2.569 0.230 -1.023 -2.361 -0.900 0.399 RESID 83 (E): -0.925 -0.150 ----- 1.300 1.413 -0.580 RESID 84 (A): ----- 0.313 1.599 -0.164 -1.044 ----- RESID 85 (R): -3.224 0.077 0.268 -2.068 0.149 1.153 RESID 86 (Y): -1.485 -0.223 -0.264 -0.386 0.291 -1.393 RESID 87 (A): 0.594 0.411 1.563 0.433 0.422 -0.559 RESID 88 (E): -0.507 -0.030 0.343 0.461 0.970 0.081 RESID 89 (L): -1.970 0.042 -0.512 -0.956 0.395 -0.468 RESID 90 (G): 2.120 ----- 1.181 1.472 ----- -0.035 RESID 91 (L): -6.047 -0.257 ----- -1.049 -1.805 -0.405 RESID 92 (D): 2.714 -0.085 -0.920 -0.390 0.209 0.714 RESID 93 (D): -0.231 -0.043 -1.070 -1.836 0.163 -0.623 RESID 94 (P): ----- 0.005 0.034 -0.904 0.307 ----- RESID 95 (A): 0.938 0.114 0.324 -0.485 0.449 0.335 RESID 96 (L): -0.598 -0.001 1.281 0.233 0.034 -0.410 RESID 97 (S): 8.247 -0.366 0.231 0.086 -1.000 0.636 RESID 98 (D): -0.408 -0.085 0.036 0.164 -0.683 0.273 RESID 99 (E): -4.398 -0.272 -2.191 0.530 0.027 -0.478 RESID 100 (V): 1.444 -0.016 1.032 0.122 -0.027 -0.122 RESID 101 (L): -0.776 -0.096 ----- 0.115 0.703 -0.190 RESID 102 (I): -0.852 -0.136 -0.095 0.125 0.824 -0.321 RESID 103 (D): -1.890 0.077 0.948 0.057 -0.636 -0.034 RESID 104 (A): 0.095 -0.098 0.413 0.534 -0.810 0.196 RESID 105 (M): -3.669 -0.178 -1.814 0.501 2.438 -0.265 RESID 106 (I): 1.659 0.177 0.637 -1.373 -0.147 -0.758 RESID 107 (S): -0.646 -0.058 -0.310 0.924 -0.314 0.708 RESID 108 (N): -4.080 0.369 ----- -0.788 1.972 -0.204 RESID 109 (P): ----- 0.405 ----- 0.719 0.429 ----- RESID 110 (V): 1.361 0.187 -1.308 1.410 -0.018 0.308 RESID 111 (L): 3.779 ----- ----- 0.317 2.421 1.203 RESID 112 (M): -1.841 -0.163 ----- -0.200 3.385 0.249 RESID 113 (N): 3.914 -0.032 -5.184 -1.227 -1.966 0.862 RESID 114 (R): -7.271 ----- ----- -5.324 1.681 -0.300 RESID 115 (P): ----- 0.429 -0.518 0.095 2.797 ----- RESID 116 (V): -2.322 0.738 0.316 0.989 -2.132 -0.819 RESID 117 (V): -0.618 0.444 ----- 0.609 0.118 -0.371 RESID 118 (V): -3.867 ----- 1.115 0.593 2.596 -0.045 RESID 119 (T): -0.615 0.514 ----- 0.192 -0.722 0.620 RESID 120 (P): ----- 0.008 0.725 0.500 0.595 ----- RESID 121 (K): -4.425 -0.226 0.675 2.042 -0.182 0.367 RESID 122 (G): 2.182 ----- -2.380 -0.135 ----- 0.338 RESID 123 (V): -2.403 0.529 0.607 -0.688 0.183 -0.231 RESID 124 (R): -1.242 0.150 0.938 -0.294 1.943 -0.322 RESID 125 (L): 3.644 0.337 -0.608 -1.541 -1.213 0.214 RESID 126 (C): 6.527 0.292 -2.722 0.297 -0.471 0.083 RESID 127 (R): -1.533 -0.485 ----- -0.156 1.042 -0.172 RESID 128 (P): ----- ----- -0.012 0.785 2.750 ----- RESID 129 (A): 3.171 -0.174 -2.420 0.044 1.455 0.769 RESID 130 (E): -6.386 -0.182 -0.769 0.433 -1.258 0.764 RESID 131 (T): 2.455 0.039 -1.014 0.178 1.233 0.362 RESID 132 (V): -2.596 0.191 -1.105 -1.331 1.195 0.456 RESID 133 (Q): -0.519 -0.180 0.592 -0.038 -0.624 -0.193 RESID 134 (E): -3.508 -0.088 -1.217 0.228 -0.011 -0.084 RESID 135 (L): -4.746 0.054 -0.213 -2.611 0.544 -0.107 DATA CS_STAT_INFO N RMS: 3.247 ppm Count: 110 Average Difference: 0.025 +/- 3.262 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 118 Average Difference: -0.015 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 1.252 ppm Count: 104 Average Difference: -0.107 +/- 1.254 ppm DATA CS_STAT_INFO CA RMS: 1.245 ppm Count: 122 Average Difference: -0.099 +/- 1.246 ppm DATA CS_STAT_INFO CB RMS: 1.535 ppm Count: 117 Average Difference: -0.190 +/- 1.530 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 110 Average Difference: -0.048 +/- 0.521 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 9 (M): C 176.700 176.700 174.515 2.185 RESID 9 (M): CA 55.600 55.600 54.896 0.704 RESID 9 (M): CB 32.700 32.700 34.980 -2.280 RESID 10 (G): N 109.800 109.800 109.102 0.698 RESID 10 (G): C 174.400 174.400 172.985 1.415 RESID 10 (G): CA 45.300 45.300 45.065 0.235 RESID 10 (G): H 8.480 8.480 8.317 0.163 RESID 11 (T): N 113.500 113.500 114.022 -0.522 RESID 11 (T): HA 4.330 4.330 4.952 -0.622 RESID 11 (T): CA 62.100 62.100 61.649 0.451 RESID 11 (T): CB 69.900 69.900 71.132 -1.232 RESID 11 (T): H 8.080 8.080 8.531 -0.451 RESID 12 (L): N 123.900 123.900 121.068 2.832 RESID 12 (L): HA 4.310 4.310 5.122 -0.812 RESID 12 (L): C 177.700 177.700 174.999 2.701 RESID 12 (L): CA 55.800 55.800 53.855 1.945 RESID 12 (L): CB 42.200 42.200 44.363 -2.163 RESID 12 (L): H 8.390 8.390 8.924 -0.534 RESID 13 (E): N 121.300 121.300 120.211 1.089 RESID 13 (E): HA 4.200 4.200 5.259 -1.059 RESID 13 (E): C 176.500 176.500 174.569 1.931 RESID 13 (E): CA 57.100 57.100 55.514 1.586 RESID 13 (E): CB 29.900 29.900 31.558 -1.659 RESID 13 (E): H 8.430 8.430 9.271 -0.841 RESID 14 (A): N 124.100 124.100 122.349 1.751 RESID 14 (A): HA 4.270 4.270 4.751 -0.481 RESID 14 (A): C 177.900 177.900 175.670 2.230 RESID 14 (A): CA 52.800 52.800 51.430 1.370 RESID 14 (A): CB 19.200 19.200 21.381 -2.182 RESID 14 (A): H 8.270 8.270 8.476 -0.206 RESID 15 (Q): N 118.900 118.900 120.092 -1.192 RESID 15 (Q): HA 4.240 4.240 4.405 -0.166 RESID 15 (Q): C 176.500 176.500 174.648 1.852 RESID 15 (Q): CA 55.800 55.800 55.800 0.000 RESID 15 (Q): CB 29.400 29.400 29.197 0.203 RESID 15 (Q): H 8.360 8.360 8.478 -0.118 RESID 16 (T): N 114.900 114.900 114.946 -0.046 RESID 16 (T): HA 4.360 4.360 4.544 -0.184 RESID 16 (T): C 174.600 174.600 174.056 0.544 RESID 16 (T): CA 61.900 61.900 61.668 0.232 RESID 16 (T): CB 69.800 69.800 70.013 -0.213 RESID 16 (T): H 8.190 8.190 7.927 0.263 RESID 17 (Q): N 122.100 122.100 123.001 -0.901 RESID 17 (Q): C 176.100 176.100 176.335 -0.235 RESID 17 (Q): CA 55.700 55.700 56.120 -0.420 RESID 17 (Q): CB 29.700 29.700 29.118 0.582 RESID 17 (Q): H 8.440 8.440 8.361 0.079 RESID 18 (G): N 110.100 110.100 110.896 -0.796 RESID 18 (G): CA 44.700 44.700 44.198 0.502 RESID 18 (G): H 8.370 8.370 8.483 -0.113 RESID 19 (P): HA 4.440 4.440 4.398 0.042 RESID 19 (P): C 177.700 177.700 176.508 1.192 RESID 19 (P): CA 63.700 63.700 62.611 1.089 RESID 19 (P): CB 32.400 32.400 30.877 1.523 RESID 20 (G): N 109.200 109.200 110.652 -1.452 RESID 20 (G): C 174.400 174.400 174.602 -0.202 RESID 20 (G): CA 45.400 45.400 44.325 1.075 RESID 20 (G): H 8.620 8.620 7.750 0.870 RESID 21 (S): N 115.000 115.000 114.252 0.748 RESID 21 (S): HA 4.420 4.420 4.289 0.131 RESID 21 (S): C 174.600 174.600 173.659 0.941 RESID 21 (S): CA 58.600 58.600 58.678 -0.078 RESID 21 (S): CB 64.100 64.100 63.111 0.989 RESID 21 (S): H 8.180 8.180 8.324 -0.144 RESID 22 (M): N 121.500 121.500 118.378 3.122 RESID 22 (M): HA 4.440 4.440 4.591 -0.151 RESID 22 (M): C 175.100 175.100 175.248 -0.148 RESID 22 (M): CA 55.600 55.600 56.628 -1.028 RESID 22 (M): CB 33.600 33.600 33.090 0.510 RESID 22 (M): H 8.340 8.340 7.776 0.564 RESID 23 (D): N 123.000 123.000 123.901 -0.901 RESID 23 (D): HA 4.610 4.610 4.853 -0.243 RESID 23 (D): CA 54.800 54.800 53.874 0.926 RESID 23 (D): CB 41.700 41.700 41.502 0.198 RESID 23 (D): H 8.170 8.170 8.508 -0.338 RESID 24 (V): N 123.200 123.200 121.662 1.538 RESID 24 (V): HA 5.040 5.040 4.677 0.363 RESID 24 (V): C 174.900 174.900 175.063 -0.163 RESID 24 (V): CA 60.900 60.900 61.303 -0.403 RESID 24 (V): CB 35.100 35.100 32.639 2.461 RESID 24 (V): H 8.210 8.210 8.321 -0.111 RESID 25 (T): N 124.200 124.200 124.888 -0.688 RESID 25 (T): HA 5.310 5.310 4.805 0.505 RESID 25 (T): C 172.300 172.300 172.864 -0.564 RESID 25 (T): CA 61.800 61.800 61.602 0.198 RESID 25 (T): CB 71.600 71.600 70.583 1.017 RESID 25 (T): H 9.170 9.170 9.124 0.046 RESID 26 (I): N 122.500 122.500 124.420 -1.920 RESID 26 (I): HA 5.270 5.270 4.988 0.282 RESID 26 (I): C 172.200 172.200 174.405 -2.205 RESID 26 (I): CA 57.700 57.700 57.762 -0.062 RESID 26 (I): CB 42.300 42.300 39.879 2.421 RESID 26 (I): H 8.910 8.910 8.942 -0.032 RESID 27 (Y): N 129.400 129.400 124.833 4.567 RESID 27 (Y): HA 5.180 5.180 5.544 -0.364 RESID 27 (Y): CA 58.500 58.500 56.319 2.181 RESID 27 (Y): CB 37.100 37.100 39.227 -2.127 RESID 27 (Y): H 9.090 9.090 9.222 -0.132 RESID 29 (N): CB 42.700 42.700 40.365 2.335 RESID 30 (P): HA 4.850 4.850 4.288 0.562 RESID 30 (P): C 177.000 177.000 175.668 1.332 RESID 30 (P): CA 64.200 64.200 63.034 1.166 RESID 30 (P): CB 32.700 32.700 30.223 2.477 RESID 31 (V): N 112.100 112.100 123.932 -11.832 RESID 31 (V): HA 4.160 4.160 4.265 -0.105 RESID 31 (V): C 175.000 175.000 175.515 -0.515 RESID 31 (V): CA 62.000 62.000 60.769 1.232 RESID 31 (V): CB 31.500 31.500 33.097 -1.597 RESID 31 (V): H 7.290 7.290 8.340 -1.050 RESID 32 (C): N 126.100 126.100 126.230 -0.130 RESID 32 (C): HA 4.360 4.360 4.114 0.246 RESID 32 (C): CA 59.300 59.300 61.772 -2.472 RESID 32 (C): CB 31.200 31.200 28.526 2.674 RESID 32 (C): H 7.780 7.780 9.012 -1.232 RESID 33 (G): C 177.400 177.400 175.938 1.462 RESID 33 (G): CA 47.700 47.700 46.723 0.977 RESID 34 (T): N 123.700 123.700 116.216 7.484 RESID 34 (T): HA 4.250 4.250 3.938 0.312 RESID 34 (T): C 175.600 175.600 176.207 -0.607 RESID 34 (T): CA 67.600 67.600 66.279 1.321 RESID 34 (T): CB 68.700 68.700 68.979 -0.279 RESID 34 (T): H 9.110 9.110 8.125 0.985 RESID 35 (S): N 123.600 123.600 117.657 5.943 RESID 35 (S): C 177.900 177.900 176.457 1.443 RESID 35 (S): CA 63.800 63.800 61.821 1.979 RESID 35 (S): CB 63.800 63.800 63.224 0.576 RESID 35 (S): H 9.530 9.530 8.389 1.141 RESID 36 (R): N 113.400 113.400 121.350 -7.950 RESID 36 (R): HA 4.000 4.000 4.100 -0.100 RESID 36 (R): C 179.200 179.200 178.138 1.062 RESID 36 (R): CA 61.300 61.300 58.475 2.825 RESID 36 (R): CB 31.300 31.300 29.548 1.752 RESID 36 (R): H 8.740 8.740 8.169 0.571 RESID 37 (K): N 121.900 121.900 120.007 1.893 RESID 37 (K): HA 4.140 4.140 4.044 0.096 RESID 37 (K): C 179.400 179.400 178.998 0.402 RESID 37 (K): CA 59.700 59.700 59.149 0.551 RESID 37 (K): CB 32.600 32.600 31.686 0.914 RESID 37 (K): H 7.980 7.980 7.946 0.034 RESID 38 (V): N 120.900 120.900 119.311 1.589 RESID 38 (V): HA 3.620 3.620 3.511 0.109 RESID 38 (V): C 177.300 177.300 177.855 -0.555 RESID 38 (V): CA 67.300 67.300 67.033 0.267 RESID 38 (V): CB 31.900 31.900 31.588 0.312 RESID 38 (V): H 8.670 8.670 8.046 0.624 RESID 39 (L): N 120.200 120.200 119.703 0.497 RESID 39 (L): C 178.300 178.300 179.293 -0.993 RESID 39 (L): CA 58.600 58.600 57.790 0.810 RESID 39 (L): CB 41.600 41.600 41.370 0.230 RESID 39 (L): H 8.300 8.300 8.188 0.112 RESID 40 (G): N 103.600 103.600 107.624 -4.024 RESID 40 (G): C 176.600 176.600 176.355 0.245 RESID 40 (G): CA 47.400 47.400 47.155 0.245 RESID 40 (G): H 8.050 8.050 8.433 -0.383 RESID 41 (M): N 122.300 122.300 122.097 0.203 RESID 41 (M): HA 4.030 4.030 4.315 -0.285 RESID 41 (M): C 179.200 179.200 179.279 -0.079 RESID 41 (M): CA 59.900 59.900 58.313 1.587 RESID 41 (M): CB 33.600 33.600 32.006 1.594 RESID 41 (M): H 8.310 8.310 7.915 0.395 RESID 42 (I): N 120.600 120.600 119.504 1.096 RESID 42 (I): HA 3.540 3.540 3.556 -0.016 RESID 42 (I): C 177.600 177.600 178.020 -0.420 RESID 42 (I): CA 66.200 66.200 65.265 0.935 RESID 42 (I): CB 39.100 39.100 37.353 1.747 RESID 42 (I): H 8.260 8.260 8.295 -0.035 RESID 43 (R): N 117.200 117.200 120.010 -2.810 RESID 43 (R): C 182.100 182.100 178.785 3.315 RESID 43 (R): CA 59.100 59.100 59.315 -0.215 RESID 43 (R): CB 29.400 29.400 30.197 -0.797 RESID 43 (R): H 7.810 7.810 8.319 -0.509 RESID 44 (E): N 122.200 122.200 118.683 3.517 RESID 44 (E): HA 4.050 4.050 4.130 -0.080 RESID 44 (E): C 177.600 177.600 178.259 -0.659 RESID 44 (E): CA 59.100 59.100 58.516 0.584 RESID 44 (E): CB 29.500 29.500 29.658 -0.158 RESID 44 (E): H 8.670 8.670 7.970 0.700 RESID 45 (A): N 120.400 120.400 120.971 -0.571 RESID 45 (A): HA 4.420 4.420 4.165 0.255 RESID 45 (A): C 177.300 177.300 178.131 -0.831 RESID 45 (A): CA 52.500 52.500 52.856 -0.356 RESID 45 (A): CB 18.400 18.400 19.537 -1.137 RESID 45 (A): H 7.430 7.430 7.886 -0.456 RESID 46 (G): N 106.000 106.000 106.153 -0.153 RESID 46 (G): C 173.800 173.800 173.732 0.068 RESID 46 (G): CA 45.300 45.300 44.739 0.561 RESID 46 (G): H 8.080 8.080 7.778 0.302 RESID 47 (I): N 121.500 121.500 119.478 2.022 RESID 47 (I): HA 4.100 4.100 4.411 -0.311 RESID 47 (I): C 174.100 174.100 174.532 -0.432 RESID 47 (I): CA 59.700 59.700 58.288 1.412 RESID 47 (I): CB 41.100 41.100 40.593 0.506 RESID 47 (I): H 7.180 7.180 7.606 -0.426 RESID 48 (E): N 127.000 127.000 123.864 3.136 RESID 48 (E): HA 5.200 5.200 4.672 0.528 RESID 48 (E): CA 51.300 51.300 52.696 -1.396 RESID 48 (E): CB 29.400 29.400 29.801 -0.401 RESID 48 (E): H 8.440 8.440 8.571 -0.131 RESID 49 (P): HA 4.640 4.640 4.645 -0.005 RESID 49 (P): C 175.200 175.200 176.363 -1.163 RESID 49 (P): CA 61.900 61.900 62.416 -0.516 RESID 49 (P): CB 32.700 32.700 32.552 0.148 RESID 50 (H): N 119.000 119.000 121.088 -2.088 RESID 50 (H): HA 4.700 4.700 4.697 0.003 RESID 50 (H): C 174.200 174.200 174.806 -0.606 RESID 50 (H): CA 55.400 55.400 54.664 0.736 RESID 50 (H): CB 29.100 29.100 31.315 -2.215 RESID 50 (H): H 9.160 9.160 8.351 0.809 RESID 51 (V): N 128.400 128.400 127.361 1.039 RESID 51 (V): HA 4.240 4.240 4.310 -0.070 RESID 51 (V): C 175.600 175.600 175.335 0.265 RESID 51 (V): CA 62.200 62.200 63.122 -0.922 RESID 51 (V): CB 32.200 32.200 31.458 0.742 RESID 51 (V): H 8.760 8.760 8.782 -0.022 RESID 52 (I): N 129.400 129.400 128.954 0.446 RESID 52 (I): HA 4.220 4.220 4.400 -0.180 RESID 52 (I): C 176.500 176.500 174.506 1.994 RESID 52 (I): CA 60.300 60.300 60.340 -0.040 RESID 52 (I): CB 38.200 38.200 40.939 -2.739 RESID 52 (I): H 9.000 9.000 8.706 0.294 RESID 53 (E): N 129.900 129.900 127.646 2.254 RESID 53 (E): HA 5.130 5.130 4.584 0.546 RESID 53 (E): C 174.200 174.200 175.359 -1.159 RESID 53 (E): CA 55.900 55.900 55.678 0.222 RESID 53 (E): CB 28.300 28.300 29.867 -1.567 RESID 53 (E): H 9.180 9.180 8.659 0.521 RESID 54 (Y): N 124.200 124.200 126.706 -2.506 RESID 54 (Y): HA 5.200 5.200 4.768 0.432 RESID 54 (Y): C 174.200 174.200 175.251 -1.051 RESID 54 (Y): CA 54.100 54.100 57.102 -3.002 RESID 54 (Y): CB 38.000 38.000 40.285 -2.285 RESID 54 (Y): H 8.460 8.460 8.553 -0.093 RESID 55 (M): N 121.900 121.900 123.013 -1.113 RESID 55 (M): H 7.660 7.660 7.914 -0.254 RESID 56 (K): C 176.700 176.700 175.658 1.042 RESID 56 (K): CA 56.900 56.900 56.849 0.051 RESID 56 (K): CB 29.200 29.200 32.714 -3.514 RESID 57 (T): N 114.700 114.700 111.391 3.309 RESID 57 (T): HA 4.720 4.720 4.582 0.138 RESID 57 (T): CB 70.500 70.500 68.914 1.586 RESID 57 (T): H 7.940 7.940 8.026 -0.086 RESID 58 (P): HA 4.700 4.700 4.550 0.150 RESID 58 (P): C 177.400 177.400 175.267 2.133 RESID 58 (P): CA 62.800 62.800 62.699 0.101 RESID 58 (P): CB 32.600 32.600 32.450 0.150 RESID 59 (L): N 125.300 125.300 123.418 1.882 RESID 59 (L): HA 4.580 4.580 4.746 -0.166 RESID 59 (L): CB 42.300 42.300 42.170 0.129 RESID 59 (L): H 8.760 8.760 8.256 0.504 RESID 60 (P): HA 4.510 4.510 4.656 -0.146 RESID 60 (P): C 178.400 178.400 177.782 0.618 RESID 60 (P): CA 62.100 62.100 62.183 -0.083 RESID 60 (P): CB 32.300 32.300 32.581 -0.281 RESID 61 (R): N 125.800 125.800 120.643 5.157 RESID 61 (R): HA 3.700 3.700 3.930 -0.230 RESID 61 (R): C 177.800 177.800 177.690 0.110 RESID 61 (R): CA 60.800 60.800 59.417 1.383 RESID 61 (R): CB 30.400 30.400 29.116 1.284 RESID 61 (R): H 8.980 8.980 8.841 0.139 RESID 62 (D): N 113.300 113.300 120.352 -7.052 RESID 62 (D): HA 4.240 4.240 4.463 -0.223 RESID 62 (D): C 179.100 179.100 178.444 0.656 RESID 62 (D): CA 57.000 57.000 56.689 0.311 RESID 62 (D): CB 39.700 39.700 40.378 -0.678 RESID 62 (D): H 8.820 8.820 8.438 0.382 RESID 63 (M): N 118.800 118.800 118.572 0.228 RESID 63 (M): HA 4.460 4.460 4.170 0.290 RESID 63 (M): C 177.700 177.700 178.782 -1.082 RESID 63 (M): CA 57.200 57.200 58.267 -1.067 RESID 63 (M): CB 32.500 32.500 31.918 0.582 RESID 63 (M): H 7.340 7.340 8.073 -0.733 RESID 64 (L): N 121.000 121.000 120.868 0.132 RESID 64 (L): HA 3.960 3.960 4.041 -0.081 RESID 64 (L): C 178.000 178.000 178.852 -0.852 RESID 64 (L): CA 58.300 58.300 58.324 -0.024 RESID 64 (L): CB 41.400 41.400 41.959 -0.558 RESID 64 (L): H 7.570 7.570 8.440 -0.870 RESID 65 (V): N 117.200 117.200 119.201 -2.001 RESID 65 (V): HA 3.430 3.430 3.615 -0.185 RESID 65 (V): C 178.500 178.500 178.343 0.157 RESID 65 (V): CA 67.600 67.600 66.749 0.851 RESID 65 (V): CB 32.000 32.000 31.120 0.880 RESID 65 (V): H 8.250 8.250 8.108 0.142 RESID 66 (E): N 120.200 120.200 120.857 -0.657 RESID 66 (E): HA 4.340 4.340 3.972 0.368 RESID 66 (E): C 178.500 178.500 179.107 -0.607 RESID 66 (E): CA 58.700 58.700 59.768 -1.068 RESID 66 (E): CB 29.200 29.200 29.598 -0.398 RESID 66 (E): H 7.510 7.510 8.168 -0.658 RESID 67 (L): N 121.100 121.100 119.398 1.702 RESID 67 (L): HA 3.990 3.990 4.104 -0.114 RESID 67 (L): C 179.400 179.400 178.862 0.538 RESID 67 (L): CA 58.400 58.400 58.182 0.218 RESID 67 (L): CB 41.800 41.800 42.052 -0.252 RESID 67 (L): H 8.480 8.480 8.024 0.456 RESID 68 (L): N 118.500 118.500 119.482 -0.982 RESID 68 (L): HA 3.780 3.780 4.121 -0.341 RESID 68 (L): C 179.100 179.100 178.432 0.668 RESID 68 (L): CA 58.700 58.700 58.302 0.398 RESID 68 (L): CB 41.400 41.400 41.482 -0.082 RESID 68 (L): H 8.250 8.250 8.271 -0.021 RESID 69 (R): N 119.200 119.200 118.310 0.890 RESID 69 (R): HA 4.050 4.050 4.257 -0.207 RESID 69 (R): C 180.400 180.400 178.239 2.161 RESID 69 (R): CA 59.500 59.500 58.300 1.200 RESID 69 (R): CB 30.100 30.100 29.996 0.104 RESID 69 (R): H 7.950 7.950 8.499 -0.549 RESID 70 (Q): N 118.500 118.500 117.226 1.274 RESID 70 (Q): HA 4.030 4.030 4.185 -0.155 RESID 70 (Q): C 179.900 179.900 177.936 1.964 RESID 70 (Q): CA 58.900 58.900 57.703 1.197 RESID 70 (Q): CB 29.400 29.400 28.512 0.888 RESID 70 (Q): H 8.450 8.450 7.825 0.625 RESID 71 (M): N 117.500 117.500 118.877 -1.377 RESID 71 (M): HA 4.140 4.140 4.165 -0.025 RESID 71 (M): C 175.200 175.200 176.917 -1.717 RESID 71 (M): CA 58.200 58.200 57.941 0.259 RESID 71 (M): CB 36.200 36.200 33.220 2.980 RESID 71 (M): H 8.380 8.380 7.850 0.530 RESID 72 (A): N 120.400 120.400 117.796 2.604 RESID 72 (A): HA 4.030 4.030 4.462 -0.432 RESID 72 (A): C 176.600 176.600 176.914 -0.314 RESID 72 (A): CA 52.800 52.800 52.315 0.485 RESID 72 (A): CB 16.500 16.500 21.348 -4.848 RESID 72 (A): H 8.100 8.100 7.627 0.473 RESID 73 (I): N 108.600 108.600 116.983 -8.383 RESID 73 (I): C 174.700 174.700 175.203 -0.503 RESID 73 (I): CA 58.900 58.900 58.860 0.040 RESID 73 (I): CB 41.600 41.600 39.254 2.346 RESID 73 (I): H 7.240 7.240 7.694 -0.454 RESID 74 (S): N 116.500 116.500 117.725 -1.225 RESID 74 (S): HA 4.780 4.780 4.485 0.295 RESID 74 (S): CA 55.900 55.900 58.057 -2.157 RESID 74 (S): CB 63.500 63.500 63.204 0.296 RESID 74 (S): H 8.290 8.290 8.536 -0.246 RESID 75 (P): HA 4.760 4.760 4.398 0.362 RESID 75 (P): C 178.200 178.200 177.276 0.924 RESID 75 (P): CA 65.600 65.600 64.716 0.884 RESID 75 (P): CB 32.100 32.100 31.845 0.255 RESID 76 (R): N 114.400 114.400 116.891 -2.491 RESID 76 (R): C 178.100 178.100 176.555 1.545 RESID 76 (R): CA 60.000 60.000 58.537 1.463 RESID 76 (R): CB 29.400 29.400 29.758 -0.358 RESID 76 (R): H 8.340 8.340 8.026 0.314 RESID 77 (A): N 119.400 119.400 119.602 -0.202 RESID 77 (A): HA 4.230 4.230 4.486 -0.256 RESID 77 (A): C 178.100 178.100 176.675 1.425 RESID 77 (A): CA 53.800 53.800 51.065 2.735 RESID 77 (A): CB 18.600 18.600 18.923 -0.323 RESID 77 (A): H 7.720 7.720 7.505 0.215 RESID 78 (L): N 119.400 119.400 120.192 -0.792 RESID 78 (L): HA 4.380 4.380 4.355 0.025 RESID 78 (L): C 174.800 174.800 176.792 -1.992 RESID 78 (L): CA 52.900 52.900 55.535 -2.635 RESID 78 (L): CB 44.100 44.100 43.560 0.540 RESID 78 (L): H 7.610 7.610 7.264 0.346 RESID 79 (L): N 118.700 118.700 120.608 -1.908 RESID 79 (L): HA 4.650 4.650 3.952 0.698 RESID 79 (L): C 178.900 178.900 176.804 2.096 RESID 79 (L): CA 55.100 55.100 54.994 0.106 RESID 79 (L): CB 44.600 44.600 39.406 5.194 RESID 79 (L): H 7.220 7.220 7.844 -0.624 RESID 80 (R): N 124.000 124.000 124.127 -0.127 RESID 80 (R): HA 4.220 4.220 4.088 0.132 RESID 80 (R): C 174.800 174.800 177.182 -2.382 RESID 80 (R): CA 56.200 56.200 56.425 -0.225 RESID 80 (R): CB 30.700 30.700 30.574 0.126 RESID 80 (R): H 8.780 8.780 7.950 0.830 RESID 81 (A): N 124.400 124.400 122.881 1.519 RESID 81 (A): HA 2.490 2.490 4.231 -1.741 RESID 81 (A): C 177.600 177.600 178.535 -0.935 RESID 81 (A): CA 52.700 52.700 54.630 -1.930 RESID 81 (A): CB 18.600 18.600 18.958 -0.358 RESID 81 (A): H 7.420 7.420 8.648 -1.228 RESID 82 (K): N 114.500 114.500 117.352 -2.852 RESID 82 (K): HA 4.250 4.250 4.031 0.219 RESID 82 (K): C 177.700 177.700 178.381 -0.681 RESID 82 (K): CA 55.800 55.800 58.105 -2.305 RESID 82 (K): CB 31.400 31.400 31.975 -0.575 RESID 82 (K): H 8.190 8.190 8.352 -0.162 RESID 83 (E): N 118.700 118.700 119.497 -0.797 RESID 83 (E): HA 4.200 4.200 4.362 -0.162 RESID 83 (E): CA 55.800 55.800 54.547 1.253 RESID 83 (E): CB 29.300 29.300 27.933 1.367 RESID 83 (E): H 7.120 7.120 7.760 -0.640 RESID 84 (A): HA 4.210 4.210 3.926 0.284 RESID 84 (A): C 180.900 180.900 179.162 1.738 RESID 84 (A): CA 55.700 55.700 55.690 0.010 RESID 84 (A): CB 17.800 17.800 18.668 -0.868 RESID 85 (R): N 115.800 115.800 118.250 -2.450 RESID 85 (R): HA 4.060 4.060 4.001 0.059 RESID 85 (R): C 178.200 178.200 178.665 -0.465 RESID 85 (R): CA 56.900 56.900 58.837 -1.937 RESID 85 (R): CB 29.900 29.900 29.378 0.522 RESID 85 (R): H 9.280 9.280 8.285 0.995 RESID 86 (Y): N 118.300 118.300 120.563 -2.263 RESID 86 (Y): HA 3.840 3.840 4.080 -0.240 RESID 86 (Y): C 176.500 176.500 176.654 -0.154 RESID 86 (Y): CA 61.200 61.200 61.636 -0.436 RESID 86 (Y): CB 38.200 38.200 37.619 0.581 RESID 86 (Y): H 7.270 7.270 8.691 -1.421 RESID 87 (A): N 120.500 120.500 119.544 0.956 RESID 87 (A): HA 4.340 4.340 3.431 0.909 RESID 87 (A): C 181.900 181.900 179.665 2.235 RESID 87 (A): CA 54.400 54.400 54.150 0.250 RESID 87 (A): CB 18.400 18.400 17.811 0.589 RESID 87 (A): H 7.110 7.110 7.761 -0.651 RESID 88 (E): N 119.500 119.500 118.892 0.608 RESID 88 (E): HA 3.980 3.980 4.000 -0.020 RESID 88 (E): C 178.800 178.800 178.668 0.132 RESID 88 (E): CA 59.300 59.300 58.610 0.690 RESID 88 (E): CB 30.500 30.500 29.721 0.778 RESID 88 (E): H 8.240 8.240 7.949 0.291 RESID 89 (L): N 115.100 115.100 117.407 -2.307 RESID 89 (L): HA 4.280 4.280 4.217 0.063 RESID 89 (L): C 176.900 176.900 177.333 -0.433 RESID 89 (L): CA 54.500 54.500 55.524 -1.024 RESID 89 (L): CB 42.800 42.800 42.309 0.491 RESID 89 (L): H 7.430 7.430 7.963 -0.533 RESID 90 (G): N 108.200 108.200 106.139 2.061 RESID 90 (G): C 176.900 176.900 175.872 1.028 RESID 90 (G): CA 47.000 47.000 45.580 1.420 RESID 90 (G): H 7.690 7.690 7.488 0.202 RESID 91 (L): N 113.000 113.000 120.231 -7.231 RESID 91 (L): HA 3.770 3.770 4.086 -0.316 RESID 91 (L): CA 55.700 55.700 57.232 -1.532 RESID 91 (L): CB 39.300 39.300 40.928 -1.628 RESID 91 (L): H 7.000 7.000 7.393 -0.393 RESID 92 (D): N 117.000 117.000 115.565 1.435 RESID 92 (D): HA 4.440 4.440 4.502 -0.062 RESID 92 (D): C 175.400 175.400 176.070 -0.670 RESID 92 (D): CA 54.800 54.800 55.630 -0.830 RESID 92 (D): CB 40.700 40.700 41.017 -0.317 RESID 92 (D): H 8.510 8.510 7.788 0.722 RESID 93 (D): N 120.600 120.600 120.227 0.373 RESID 93 (D): HA 4.580 4.580 4.552 0.028 RESID 93 (D): C 176.000 176.000 176.913 -0.913 RESID 93 (D): CA 52.100 52.100 53.059 -0.959 RESID 93 (D): CB 41.500 41.500 41.861 -0.361 RESID 93 (D): H 7.000 7.000 7.536 -0.536 RESID 94 (P): HA 4.300 4.300 4.348 -0.048 RESID 94 (P): C 178.100 178.100 176.639 1.461 RESID 94 (P): CA 63.800 63.800 63.865 -0.065 RESID 94 (P): CB 32.200 32.200 32.104 0.096 RESID 95 (A): N 121.900 121.900 120.917 0.983 RESID 95 (A): HA 4.270 4.270 4.241 0.029 RESID 95 (A): C 178.400 178.400 178.275 0.125 RESID 95 (A): CA 52.500 52.500 52.662 -0.162 RESID 95 (A): CB 19.200 19.200 19.193 0.007 RESID 95 (A): H 8.610 8.610 8.346 0.264 RESID 96 (L): N 117.600 117.600 119.168 -1.568 RESID 96 (L): HA 4.170 4.170 4.151 0.019 RESID 96 (L): C 177.600 177.600 177.114 0.486 RESID 96 (L): CA 55.500 55.500 55.848 -0.348 RESID 96 (L): CB 42.400 42.400 42.384 0.016 RESID 96 (L): H 7.010 7.010 7.719 -0.709 RESID 97 (S): N 119.200 119.200 112.458 6.742 RESID 97 (S): HA 4.360 4.360 4.790 -0.430 RESID 97 (S): C 174.400 174.400 174.507 -0.107 RESID 97 (S): CA 57.300 57.300 57.046 0.254 RESID 97 (S): CB 64.900 64.900 65.565 -0.665 RESID 97 (S): H 8.620 8.620 8.062 0.558 RESID 98 (D): N 122.000 122.000 122.443 -0.443 RESID 98 (D): HA 4.270 4.270 4.346 -0.076 RESID 98 (D): C 178.100 178.100 177.824 0.276 RESID 98 (D): CA 57.800 57.800 57.423 0.377 RESID 98 (D): CB 40.100 40.100 40.569 -0.469 RESID 98 (D): H 9.050 9.050 8.858 0.192 RESID 99 (E): N 116.100 116.100 120.597 -4.497 RESID 99 (E): HA 3.790 3.790 4.023 -0.233 RESID 99 (E): C 176.800 176.800 179.012 -2.212 RESID 99 (E): CA 59.900 59.900 59.739 0.161 RESID 99 (E): CB 29.200 29.200 29.375 -0.175 RESID 99 (E): H 8.250 8.250 8.706 -0.456 RESID 100 (V): N 118.000 118.000 116.815 1.185 RESID 100 (V): HA 3.810 3.810 3.799 0.011 RESID 100 (V): C 179.200 179.200 178.209 0.991 RESID 100 (V): CA 65.600 65.600 65.312 0.288 RESID 100 (V): CB 31.400 31.400 31.376 0.024 RESID 100 (V): H 7.290 7.290 7.454 -0.164 RESID 101 (L): N 120.100 120.100 121.171 -1.071 RESID 101 (L): HA 3.950 3.950 4.039 -0.089 RESID 101 (L): CA 58.100 58.100 58.016 0.084 RESID 101 (L): CB 41.500 41.500 40.924 0.576 RESID 101 (L): H 7.610 7.610 7.751 -0.141 RESID 102 (I): N 118.900 118.900 119.859 -0.959 RESID 102 (I): HA 3.420 3.420 3.531 -0.111 RESID 102 (I): C 177.700 177.700 177.627 0.073 RESID 102 (I): CA 66.400 66.400 66.329 0.071 RESID 102 (I): CB 38.500 38.500 37.547 0.953 RESID 102 (I): H 8.260 8.260 8.679 -0.419 RESID 103 (D): N 118.000 118.000 120.142 -2.142 RESID 103 (D): HA 4.320 4.320 4.277 0.043 RESID 103 (D): C 179.400 179.400 178.089 1.311 RESID 103 (D): CA 57.800 57.800 57.478 0.322 RESID 103 (D): CB 40.100 40.100 40.838 -0.738 RESID 103 (D): H 8.080 8.080 8.040 0.040 RESID 104 (A): N 121.500 121.500 121.587 -0.087 RESID 104 (A): HA 4.070 4.070 4.169 -0.099 RESID 104 (A): C 179.900 179.900 179.560 0.340 RESID 104 (A): CA 55.400 55.400 54.567 0.833 RESID 104 (A): CB 17.700 17.700 18.578 -0.878 RESID 104 (A): H 8.210 8.210 7.891 0.319 RESID 105 (M): N 115.800 115.800 119.252 -3.452 RESID 105 (M): HA 3.940 3.940 4.097 -0.157 RESID 105 (M): C 176.700 176.700 178.410 -1.710 RESID 105 (M): CA 59.500 59.500 59.087 0.413 RESID 105 (M): CB 35.400 35.400 32.960 2.440 RESID 105 (M): H 7.520 7.520 7.744 -0.224 RESID 106 (I): N 118.100 118.100 114.579 3.521 RESID 106 (I): HA 4.020 4.020 3.927 0.093 RESID 106 (I): C 178.200 178.200 177.246 0.954 RESID 106 (I): CA 62.000 62.000 62.893 -0.893 RESID 106 (I): CB 36.700 36.700 36.279 0.421 RESID 106 (I): H 7.730 7.730 8.138 -0.408 RESID 107 (S): N 112.400 112.400 113.332 -0.932 RESID 107 (S): HA 4.340 4.340 4.454 -0.114 RESID 107 (S): C 174.800 174.800 175.091 -0.291 RESID 107 (S): CA 60.400 60.400 58.743 1.657 RESID 107 (S): CB 64.000 64.000 64.447 -0.447 RESID 107 (S): H 8.160 8.160 7.720 0.440 RESID 108 (N): N 116.400 116.400 120.992 -4.592 RESID 108 (N): HA 5.290 5.290 4.972 0.318 RESID 108 (N): CA 51.100 51.100 52.501 -1.401 RESID 108 (N): CB 40.200 40.200 39.181 1.019 RESID 108 (N): H 7.700 7.700 7.933 -0.233 RESID 109 (P): HA 4.770 4.770 4.397 0.373 RESID 109 (P): CA 65.800 65.800 64.994 0.806 RESID 109 (P): CB 32.200 32.200 31.623 0.577 RESID 110 (V): N 119.100 119.100 113.405 5.695 RESID 110 (V): HA 4.050 4.050 3.900 0.150 RESID 110 (V): C 175.200 175.200 176.428 -1.228 RESID 110 (V): CA 64.600 64.600 64.065 0.535 RESID 110 (V): CB 31.200 31.200 30.911 0.289 RESID 110 (V): H 8.280 8.280 7.778 0.502 RESID 111 (L): N 115.200 115.200 113.669 1.531 RESID 111 (L): CA 55.400 55.400 55.439 -0.039 RESID 111 (L): CB 44.200 44.200 42.109 2.091 RESID 111 (L): H 8.420 8.420 7.310 1.110 RESID 112 (M): N 118.900 118.900 121.102 -2.202 RESID 112 (M): HA 4.060 4.060 4.204 -0.144 RESID 112 (M): CA 56.500 56.500 56.884 -0.384 RESID 112 (M): CB 35.600 35.600 31.838 3.762 RESID 112 (M): H 7.940 7.940 7.778 0.162 RESID 113 (N): N 125.800 125.800 122.053 3.747 RESID 113 (N): HA 4.640 4.640 4.773 -0.133 RESID 113 (N): C 170.700 170.700 175.885 -5.185 RESID 113 (N): CA 52.200 52.200 53.532 -1.333 RESID 113 (N): CB 36.900 36.900 38.559 -1.659 RESID 113 (N): H 9.140 9.140 8.284 0.856 RESID 114 (R): N 113.200 113.200 120.852 -7.652 RESID 114 (R): CA 53.800 53.800 58.872 -5.072 RESID 114 (R): CB 30.800 30.800 28.866 1.934 RESID 114 (R): H 7.970 7.970 8.133 -0.163 RESID 115 (P): HA 4.820 4.820 4.824 -0.004 RESID 115 (P): C 175.400 175.400 176.085 -0.685 RESID 115 (P): CA 62.600 62.600 62.762 -0.162 RESID 115 (P): CB 33.400 33.400 31.213 2.187 RESID 116 (V): N 124.500 124.500 126.654 -2.154 RESID 116 (V): HA 5.080 5.080 4.365 0.715 RESID 116 (V): C 174.500 174.500 174.356 0.144 RESID 116 (V): CA 62.500 62.500 61.480 1.020 RESID 116 (V): CB 33.000 33.000 35.889 -2.889 RESID 116 (V): H 7.840 7.840 8.877 -1.037 RESID 117 (V): N 128.000 128.000 126.635 1.365 RESID 117 (V): HA 4.780 4.780 4.436 0.344 RESID 117 (V): CA 61.000 61.000 60.983 0.017 RESID 117 (V): CB 34.800 34.800 34.142 0.658 RESID 117 (V): H 8.670 8.670 9.092 -0.422 RESID 118 (V): N 125.700 125.700 129.110 -3.410 RESID 118 (V): C 175.700 175.700 174.630 1.070 RESID 118 (V): CA 61.200 61.200 60.748 0.452 RESID 118 (V): CB 35.000 35.000 31.934 3.066 RESID 118 (V): H 9.110 9.110 9.426 -0.316 RESID 119 (T): N 118.500 118.500 118.958 -0.458 RESID 119 (T): HA 5.490 5.490 5.094 0.396 RESID 119 (T): CA 58.800 58.800 58.443 0.357 RESID 119 (T): CB 69.800 69.800 71.021 -1.221 RESID 119 (T): H 9.370 9.370 8.854 0.516 RESID 120 (P): HA 4.480 4.480 4.482 -0.002 RESID 120 (P): C 177.800 177.800 176.897 0.903 RESID 120 (P): CA 65.100 65.100 64.317 0.783 RESID 120 (P): CB 32.300 32.300 31.659 0.641 RESID 121 (K): N 113.600 113.600 117.810 -4.210 RESID 121 (K): HA 4.260 4.260 4.569 -0.309 RESID 121 (K): C 176.400 176.400 176.163 0.237 RESID 121 (K): CA 57.200 57.200 55.692 1.508 RESID 121 (K): CB 33.800 33.800 33.627 0.173 RESID 121 (K): H 8.360 8.360 7.906 0.454 RESID 122 (G): N 108.400 108.400 106.790 1.610 RESID 122 (G): C 169.500 169.500 171.103 -1.603 RESID 122 (G): CA 45.100 45.100 44.886 0.214 RESID 122 (G): H 7.900 7.900 7.553 0.347 RESID 123 (V): N 117.100 117.100 120.157 -3.057 RESID 123 (V): HA 5.460 5.460 5.283 0.177 RESID 123 (V): C 176.100 176.100 174.261 1.839 RESID 123 (V): CA 60.000 60.000 59.905 0.095 RESID 123 (V): CB 34.800 34.800 35.243 -0.443 RESID 123 (V): H 8.080 8.080 8.321 -0.241 RESID 124 (R): N 122.300 122.300 126.958 -4.658 RESID 124 (R): HA 4.660 4.660 4.598 0.062 RESID 124 (R): C 174.800 174.800 174.306 0.494 RESID 124 (R): CA 54.400 54.400 53.995 0.405 RESID 124 (R): CB 35.900 35.900 34.343 1.557 RESID 124 (R): H 8.510 8.510 8.883 -0.373 RESID 125 (L): N 125.500 125.500 121.835 3.665 RESID 125 (L): HA 4.600 4.600 4.177 0.423 RESID 125 (L): C 176.500 176.500 177.317 -0.817 RESID 125 (L): CA 54.700 54.700 56.750 -2.050 RESID 125 (L): CB 40.900 40.900 41.863 -0.963 RESID 125 (L): H 8.860 8.860 8.751 0.109 RESID 126 (C): N 129.700 129.700 122.522 7.178 RESID 126 (C): HA 4.490 4.490 4.173 0.317 RESID 126 (C): C 172.000 172.000 174.592 -2.592 RESID 126 (C): CA 59.900 59.900 59.664 0.236 RESID 126 (C): CB 27.300 27.300 27.791 -0.491 RESID 126 (C): H 8.540 8.540 8.554 -0.014 RESID 127 (R): N 117.500 117.500 119.055 -1.555 RESID 127 (R): HA 4.190 4.190 4.730 -0.540 RESID 127 (R): CA 53.200 53.200 52.628 0.572 RESID 127 (R): CB 33.400 33.400 31.521 1.879 RESID 127 (R): H 6.930 6.930 7.203 -0.273 RESID 128 (P): C 177.100 177.100 177.184 -0.084 RESID 128 (P): CA 63.200 63.200 62.445 0.755 RESID 128 (P): CB 35.300 35.300 32.543 2.757 RESID 129 (A): N 124.000 124.000 120.460 3.540 RESID 129 (A): HA 3.850 3.850 4.062 -0.212 RESID 129 (A): C 177.700 177.700 179.969 -2.269 RESID 129 (A): CA 55.200 55.200 54.926 0.274 RESID 129 (A): CB 19.900 19.900 18.425 1.475 RESID 129 (A): H 9.320 9.320 8.568 0.752 RESID 130 (E): N 111.600 111.600 117.343 -5.743 RESID 130 (E): HA 3.840 3.840 4.093 -0.253 RESID 130 (E): C 178.200 178.200 178.672 -0.472 RESID 130 (E): CA 60.500 60.500 59.293 1.207 RESID 130 (E): CB 28.100 28.100 29.095 -0.994 RESID 130 (E): H 9.490 9.490 8.714 0.776 RESID 131 (T): N 116.100 116.100 113.514 2.586 RESID 131 (T): HA 4.040 4.040 4.116 -0.076 RESID 131 (T): C 175.800 175.800 176.680 -0.880 RESID 131 (T): CA 65.600 65.600 65.814 -0.214 RESID 131 (T): CB 69.800 69.800 68.937 0.863 RESID 131 (T): H 7.940 7.940 7.731 0.209 RESID 132 (V): N 119.200 119.200 122.721 -3.521 RESID 132 (V): HA 3.880 3.880 3.748 0.132 RESID 132 (V): C 176.500 176.500 177.394 -0.894 RESID 132 (V): CA 64.100 64.100 65.647 -1.547 RESID 132 (V): CB 32.400 32.400 31.330 1.070 RESID 132 (V): H 8.130 8.130 7.713 0.417 RESID 133 (Q): N 118.500 118.500 118.439 0.061 RESID 133 (Q): HA 3.850 3.850 4.103 -0.253 RESID 133 (Q): C 178.500 178.500 177.588 0.912 RESID 133 (Q): CA 58.800 58.800 58.438 0.362 RESID 133 (Q): CB 28.000 28.000 28.269 -0.269 RESID 133 (Q): H 7.690 7.690 8.099 -0.409 RESID 134 (E): N 115.200 115.200 119.491 -4.291 RESID 134 (E): HA 4.140 4.140 4.187 -0.047 RESID 134 (E): C 177.000 177.000 178.110 -1.110 RESID 134 (E): CA 57.800 57.800 57.709 0.091 RESID 134 (E): CB 29.900 29.900 30.001 -0.101 RESID 134 (E): H 7.620 7.620 7.782 -0.162 RESID 135 (L): N 115.600 115.600 119.731 -4.131 RESID 135 (L): HA 4.220 4.220 4.237 -0.017 RESID 135 (L): C 176.100 176.100 176.629 -0.529 RESID 135 (L): CA 53.800 53.800 56.645 -2.845 RESID 135 (L): CB 43.300 43.300 42.736 0.564 RESID 135 (L): H 7.740 7.740 7.858 -0.118 N HA C CA CB H RESID 10 (G): 0.698 ----- 1.415 0.235 ----- 0.163 RESID 11 (T): -0.522 -0.622 ----- 0.451 -1.232 -0.451 RESID 12 (L): 2.832 -0.812 2.701 1.945 -2.163 -0.534 RESID 13 (E): 1.089 -1.059 1.931 1.586 -1.659 -0.841 RESID 14 (A): 1.751 -0.481 2.230 1.370 -2.182 -0.206 RESID 15 (Q): -1.192 -0.166 1.852 0.000 0.203 -0.118 RESID 16 (T): -0.046 -0.184 0.544 0.232 -0.213 0.263 RESID 17 (Q): -0.901 ----- -0.235 -0.420 0.582 0.079 RESID 18 (G): -0.796 ----- ----- 0.502 ----- -0.113 RESID 19 (P): ----- 0.042 1.192 1.089 1.523 ----- RESID 20 (G): -1.452 ----- -0.202 1.075 ----- 0.870 RESID 21 (S): 0.748 0.131 0.941 -0.078 0.989 -0.144 RESID 22 (M): 3.122 -0.151 -0.148 -1.028 0.510 0.564 RESID 23 (D): -0.901 -0.243 ----- 0.926 0.198 -0.338 RESID 24 (V): 1.538 0.363 -0.163 -0.403 2.461 -0.111 RESID 25 (T): -0.688 0.505 -0.564 0.198 1.017 0.046 RESID 26 (I): -1.920 0.282 -2.205 -0.062 2.421 -0.032 RESID 27 (Y): 4.567 -0.364 ----- 2.181 -2.127 -0.132 RESID 29 (N): ----- ----- ----- ----- 2.335 ----- RESID 30 (P): ----- 0.562 1.332 1.166 2.477 ----- RESID 31 (V): -11.832 -0.105 -0.515 1.232 -1.597 -1.050 RESID 32 (C): -0.130 0.246 ----- -2.472 2.674 -1.232 RESID 33 (G): ----- ----- 1.462 0.977 ----- ----- RESID 34 (T): 7.484 0.312 -0.607 1.321 -0.279 0.985 RESID 35 (S): 5.943 ----- 1.443 1.979 0.576 1.141 RESID 36 (R): -7.950 -0.100 1.062 2.825 1.752 0.571 RESID 37 (K): 1.893 0.096 0.402 0.551 0.914 0.034 RESID 38 (V): 1.589 0.109 -0.555 0.267 0.312 0.624 RESID 39 (L): 0.497 ----- -0.993 0.810 0.230 0.112 RESID 40 (G): -4.024 ----- 0.245 0.245 ----- -0.383 RESID 41 (M): 0.203 -0.285 -0.079 1.587 1.594 0.395 RESID 42 (I): 1.096 -0.016 -0.420 0.935 1.747 -0.035 RESID 43 (R): -2.810 ----- 3.315 -0.215 -0.797 -0.509 RESID 44 (E): 3.517 -0.080 -0.659 0.584 -0.158 0.700 RESID 45 (A): -0.571 0.255 -0.831 -0.356 -1.137 -0.456 RESID 46 (G): -0.153 ----- 0.068 0.561 ----- 0.302 RESID 47 (I): 2.022 -0.311 -0.432 1.412 0.506 -0.426 RESID 48 (E): 3.136 0.528 ----- -1.396 -0.401 -0.131 RESID 49 (P): ----- -0.005 -1.163 -0.516 0.148 ----- RESID 50 (H): -2.088 0.003 -0.606 0.736 -2.215 0.809 RESID 51 (V): 1.039 -0.070 0.265 -0.922 0.742 -0.022 RESID 52 (I): 0.446 -0.180 1.994 -0.040 -2.739 0.294 RESID 53 (E): 2.254 0.546 -1.159 0.222 -1.567 0.521 RESID 54 (Y): -2.506 0.432 -1.051 -3.002 -2.285 -0.093 RESID 55 (M): -1.113 ----- ----- ----- ----- -0.254 RESID 56 (K): ----- ----- 1.042 0.051 -3.514 ----- RESID 57 (T): 3.309 0.138 ----- ----- 1.586 -0.086 RESID 58 (P): ----- 0.150 2.133 0.101 0.150 ----- RESID 59 (L): 1.882 -0.166 ----- ----- 0.129 0.504 RESID 60 (P): ----- -0.146 0.618 -0.083 -0.281 ----- RESID 61 (R): 5.157 -0.230 0.110 1.383 1.284 0.139 RESID 62 (D): -7.052 -0.223 0.656 0.311 -0.678 0.382 RESID 63 (M): 0.228 0.290 -1.082 -1.067 0.582 -0.733 RESID 64 (L): 0.132 -0.081 -0.852 -0.024 -0.558 -0.870 RESID 65 (V): -2.001 -0.185 0.157 0.851 0.880 0.142 RESID 66 (E): -0.657 0.368 -0.607 -1.068 -0.398 -0.658 RESID 67 (L): 1.702 -0.114 0.538 0.218 -0.252 0.456 RESID 68 (L): -0.982 -0.341 0.668 0.398 -0.082 -0.021 RESID 69 (R): 0.890 -0.207 2.161 1.200 0.104 -0.549 RESID 70 (Q): 1.274 -0.155 1.964 1.197 0.888 0.625 RESID 71 (M): -1.377 -0.025 -1.717 0.259 2.980 0.530 RESID 72 (A): 2.604 -0.432 -0.314 0.485 -4.848 0.473 RESID 73 (I): -8.383 ----- -0.503 0.040 2.346 -0.454 RESID 74 (S): -1.225 0.295 ----- -2.157 0.296 -0.246 RESID 75 (P): ----- 0.362 0.924 0.884 0.255 ----- RESID 76 (R): -2.491 ----- 1.545 1.463 -0.358 0.314 RESID 77 (A): -0.202 -0.256 1.425 2.735 -0.323 0.215 RESID 78 (L): -0.792 0.025 -1.992 -2.635 0.540 0.346 RESID 79 (L): -1.908 0.698 2.096 0.106 5.194 -0.624 RESID 80 (R): -0.127 0.132 -2.382 -0.225 0.126 0.830 RESID 81 (A): 1.519 -1.741 -0.935 -1.930 -0.358 -1.228 RESID 82 (K): -2.852 0.219 -0.681 -2.305 -0.575 -0.162 RESID 83 (E): -0.797 -0.162 ----- 1.253 1.367 -0.640 RESID 84 (A): ----- 0.284 1.738 0.010 -0.868 ----- RESID 85 (R): -2.450 0.059 -0.465 -1.937 0.522 0.995 RESID 86 (Y): -2.263 -0.240 -0.154 -0.436 0.581 -1.421 RESID 87 (A): 0.956 0.909 2.235 0.250 0.589 -0.651 RESID 88 (E): 0.608 -0.020 0.132 0.690 0.778 0.291 RESID 89 (L): -2.307 0.063 -0.433 -1.024 0.491 -0.533 RESID 90 (G): 2.061 ----- 1.028 1.420 ----- 0.202 RESID 91 (L): -7.231 -0.316 ----- -1.532 -1.628 -0.393 RESID 92 (D): 1.435 -0.062 -0.670 -0.830 -0.317 0.722 RESID 93 (D): 0.373 0.028 -0.913 -0.959 -0.361 -0.536 RESID 94 (P): ----- -0.048 1.461 -0.065 0.096 ----- RESID 95 (A): 0.983 0.029 0.125 -0.162 0.007 0.264 RESID 96 (L): -1.568 0.019 0.486 -0.348 0.016 -0.709 RESID 97 (S): 6.742 -0.430 -0.107 0.254 -0.665 0.558 RESID 98 (D): -0.443 -0.076 0.276 0.377 -0.469 0.192 RESID 99 (E): -4.497 -0.233 -2.212 0.161 -0.175 -0.456 RESID 100 (V): 1.185 0.011 0.991 0.288 0.024 -0.164 RESID 101 (L): -1.071 -0.089 ----- 0.084 0.576 -0.141 RESID 102 (I): -0.959 -0.111 0.073 0.071 0.953 -0.419 RESID 103 (D): -2.142 0.043 1.311 0.322 -0.738 0.040 RESID 104 (A): -0.087 -0.099 0.340 0.833 -0.878 0.319 RESID 105 (M): -3.452 -0.157 -1.710 0.413 2.440 -0.224 RESID 106 (I): 3.521 0.093 0.954 -0.893 0.421 -0.408 RESID 107 (S): -0.932 -0.114 -0.291 1.657 -0.447 0.440 RESID 108 (N): -4.592 0.318 ----- -1.401 1.019 -0.233 RESID 109 (P): ----- 0.373 ----- 0.806 0.577 ----- RESID 110 (V): 5.695 0.150 -1.228 0.535 0.289 0.502 RESID 111 (L): 1.531 ----- ----- -0.039 2.091 1.110 RESID 112 (M): -2.202 -0.144 ----- -0.384 3.762 0.162 RESID 113 (N): 3.747 -0.133 -5.185 -1.333 -1.659 0.856 RESID 114 (R): -7.652 ----- ----- -5.072 1.934 -0.163 RESID 115 (P): ----- -0.004 -0.685 -0.162 2.187 ----- RESID 116 (V): -2.154 0.715 0.144 1.020 -2.889 -1.037 RESID 117 (V): 1.365 0.344 ----- 0.017 0.658 -0.422 RESID 118 (V): -3.410 ----- 1.070 0.452 3.066 -0.316 RESID 119 (T): -0.458 0.396 ----- 0.357 -1.221 0.516 RESID 120 (P): ----- -0.002 0.903 0.783 0.641 ----- RESID 121 (K): -4.210 -0.309 0.237 1.508 0.173 0.454 RESID 122 (G): 1.610 ----- -1.603 0.214 ----- 0.347 RESID 123 (V): -3.057 0.177 1.839 0.095 -0.443 -0.241 RESID 124 (R): -4.658 0.062 0.494 0.405 1.557 -0.373 RESID 125 (L): 3.665 0.423 -0.817 -2.050 -0.963 0.109 RESID 126 (C): 7.178 0.317 -2.592 0.236 -0.491 -0.014 RESID 127 (R): -1.555 -0.540 ----- 0.572 1.879 -0.273 RESID 128 (P): ----- ----- -0.084 0.755 2.757 ----- RESID 129 (A): 3.540 -0.212 -2.269 0.274 1.475 0.752 RESID 130 (E): -5.743 -0.253 -0.472 1.207 -0.994 0.776 RESID 131 (T): 2.586 -0.076 -0.880 -0.214 0.863 0.209 RESID 132 (V): -3.521 0.132 -0.894 -1.547 1.070 0.417 RESID 133 (Q): 0.061 -0.253 0.912 0.362 -0.269 -0.409 RESID 134 (E): -4.291 -0.047 -1.110 0.091 -0.101 -0.162 RESID 135 (L): -4.131 -0.017 -0.529 -2.845 0.564 -0.118 DATA CS_STAT_INFO N RMS: 3.276 ppm Count: 110 Average Difference: 0.350 +/- 3.272 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 118 Average Difference: -0.019 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 1.333 ppm Count: 104 Average Difference: -0.100 +/- 1.335 ppm DATA CS_STAT_INFO CA RMS: 1.188 ppm Count: 122 Average Difference: -0.113 +/- 1.188 ppm DATA CS_STAT_INFO CB RMS: 1.516 ppm Count: 117 Average Difference: -0.221 +/- 1.507 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 110 Average Difference: 0.000 +/- 0.532 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 9 (M): C 176.700 176.700 174.723 1.977 RESID 9 (M): CA 55.600 55.600 54.575 1.025 RESID 9 (M): CB 32.700 32.700 36.051 -3.351 RESID 10 (G): N 109.800 109.800 108.209 1.591 RESID 10 (G): C 174.400 174.400 172.510 1.890 RESID 10 (G): CA 45.300 45.300 44.845 0.455 RESID 10 (G): H 8.480 8.480 9.251 -0.771 RESID 11 (T): N 113.500 113.500 113.617 -0.117 RESID 11 (T): HA 4.330 4.330 4.893 -0.563 RESID 11 (T): CA 62.100 62.100 61.525 0.575 RESID 11 (T): CB 69.900 69.900 70.014 -0.114 RESID 11 (T): H 8.080 8.080 8.519 -0.439 RESID 12 (L): N 123.900 123.900 122.091 1.809 RESID 12 (L): HA 4.310 4.310 4.930 -0.620 RESID 12 (L): C 177.700 177.700 175.391 2.309 RESID 12 (L): CA 55.800 55.800 53.973 1.827 RESID 12 (L): CB 42.200 42.200 44.819 -2.619 RESID 12 (L): H 8.390 8.390 8.618 -0.228 RESID 13 (E): N 121.300 121.300 119.859 1.441 RESID 13 (E): HA 4.200 4.200 4.683 -0.483 RESID 13 (E): C 176.500 176.500 175.192 1.308 RESID 13 (E): CA 57.100 57.100 55.646 1.454 RESID 13 (E): CB 29.900 29.900 31.619 -1.720 RESID 13 (E): H 8.430 8.430 8.512 -0.082 RESID 14 (A): N 124.100 124.100 122.612 1.488 RESID 14 (A): HA 4.270 4.270 5.006 -0.736 RESID 14 (A): C 177.900 177.900 175.874 2.026 RESID 14 (A): CA 52.800 52.800 51.735 1.065 RESID 14 (A): CB 19.200 19.200 21.454 -2.254 RESID 14 (A): H 8.270 8.270 8.386 -0.116 RESID 15 (Q): N 118.900 118.900 118.670 0.230 RESID 15 (Q): HA 4.240 4.240 4.977 -0.737 RESID 15 (Q): C 176.500 176.500 174.314 2.186 RESID 15 (Q): CA 55.800 55.800 54.995 0.805 RESID 15 (Q): CB 29.400 29.400 31.895 -2.495 RESID 15 (Q): H 8.360 8.360 9.071 -0.711 RESID 16 (T): N 114.900 114.900 115.003 -0.103 RESID 16 (T): HA 4.360 4.360 4.543 -0.183 RESID 16 (T): C 174.600 174.600 172.818 1.782 RESID 16 (T): CA 61.900 61.900 61.612 0.288 RESID 16 (T): CB 69.800 69.800 71.088 -1.288 RESID 16 (T): H 8.190 8.190 8.325 -0.135 RESID 17 (Q): N 122.100 122.100 120.654 1.446 RESID 17 (Q): C 176.100 176.100 173.713 2.387 RESID 17 (Q): CA 55.700 55.700 55.289 0.411 RESID 17 (Q): CB 29.700 29.700 31.919 -2.219 RESID 17 (Q): H 8.440 8.440 9.041 -0.601 RESID 18 (G): N 110.100 110.100 110.766 -0.666 RESID 18 (G): CA 44.700 44.700 44.365 0.335 RESID 18 (G): H 8.370 8.370 8.378 -0.008 RESID 19 (P): HA 4.440 4.440 4.513 -0.073 RESID 19 (P): C 177.700 177.700 176.463 1.237 RESID 19 (P): CA 63.700 63.700 62.841 0.859 RESID 19 (P): CB 32.400 32.400 32.482 -0.082 RESID 20 (G): N 109.200 109.200 107.778 1.422 RESID 20 (G): C 174.400 174.400 173.888 0.512 RESID 20 (G): CA 45.400 45.400 45.326 0.074 RESID 20 (G): H 8.620 8.620 8.085 0.535 RESID 21 (S): N 115.000 115.000 114.803 0.197 RESID 21 (S): HA 4.420 4.420 4.499 -0.079 RESID 21 (S): C 174.600 174.600 174.710 -0.110 RESID 21 (S): CA 58.600 58.600 58.465 0.135 RESID 21 (S): CB 64.100 64.100 63.257 0.843 RESID 21 (S): H 8.180 8.180 8.388 -0.208 RESID 22 (M): N 121.500 121.500 120.722 0.778 RESID 22 (M): HA 4.440 4.440 4.364 0.076 RESID 22 (M): C 175.100 175.100 175.381 -0.281 RESID 22 (M): CA 55.600 55.600 55.929 -0.329 RESID 22 (M): CB 33.600 33.600 33.066 0.534 RESID 22 (M): H 8.340 8.340 7.705 0.635 RESID 23 (D): N 123.000 123.000 122.253 0.747 RESID 23 (D): HA 4.610 4.610 4.812 -0.203 RESID 23 (D): CA 54.800 54.800 53.876 0.924 RESID 23 (D): CB 41.700 41.700 41.062 0.638 RESID 23 (D): H 8.170 8.170 8.692 -0.522 RESID 24 (V): N 123.200 123.200 120.196 3.004 RESID 24 (V): HA 5.040 5.040 4.643 0.397 RESID 24 (V): C 174.900 174.900 174.842 0.058 RESID 24 (V): CA 60.900 60.900 60.578 0.322 RESID 24 (V): CB 35.100 35.100 34.741 0.359 RESID 24 (V): H 8.210 8.210 7.824 0.386 RESID 25 (T): N 124.200 124.200 122.966 1.234 RESID 25 (T): HA 5.310 5.310 4.870 0.440 RESID 25 (T): C 172.300 172.300 173.221 -0.921 RESID 25 (T): CA 61.800 61.800 61.018 0.782 RESID 25 (T): CB 71.600 71.600 70.505 1.095 RESID 25 (T): H 9.170 9.170 8.834 0.336 RESID 26 (I): N 122.500 122.500 123.780 -1.280 RESID 26 (I): HA 5.270 5.270 4.529 0.741 RESID 26 (I): C 172.200 172.200 174.309 -2.109 RESID 26 (I): CA 57.700 57.700 58.585 -0.885 RESID 26 (I): CB 42.300 42.300 39.150 3.151 RESID 26 (I): H 8.910 8.910 8.835 0.075 RESID 27 (Y): N 129.400 129.400 127.088 2.312 RESID 27 (Y): HA 5.180 5.180 5.547 -0.367 RESID 27 (Y): CA 58.500 58.500 56.526 1.974 RESID 27 (Y): CB 37.100 37.100 38.096 -0.997 RESID 27 (Y): H 9.090 9.090 8.815 0.275 RESID 29 (N): CB 42.700 42.700 39.094 3.606 RESID 30 (P): HA 4.850 4.850 4.301 0.549 RESID 30 (P): C 177.000 177.000 175.513 1.487 RESID 30 (P): CA 64.200 64.200 63.051 1.149 RESID 30 (P): CB 32.700 32.700 30.137 2.563 RESID 31 (V): N 112.100 112.100 121.193 -9.093 RESID 31 (V): HA 4.160 4.160 4.404 -0.244 RESID 31 (V): C 175.000 175.000 174.918 0.082 RESID 31 (V): CA 62.000 62.000 59.935 2.065 RESID 31 (V): CB 31.500 31.500 35.362 -3.862 RESID 31 (V): H 7.290 7.290 8.193 -0.903 RESID 32 (C): N 126.100 126.100 126.321 -0.221 RESID 32 (C): HA 4.360 4.360 4.257 0.103 RESID 32 (C): CA 59.300 59.300 61.585 -2.285 RESID 32 (C): CB 31.200 31.200 27.855 3.345 RESID 32 (C): H 7.780 7.780 8.852 -1.072 RESID 33 (G): C 177.400 177.400 175.855 1.545 RESID 33 (G): CA 47.700 47.700 47.022 0.678 RESID 34 (T): N 123.700 123.700 117.084 6.616 RESID 34 (T): HA 4.250 4.250 4.074 0.176 RESID 34 (T): C 175.600 175.600 176.429 -0.829 RESID 34 (T): CA 67.600 67.600 66.534 1.066 RESID 34 (T): CB 68.700 68.700 69.091 -0.391 RESID 34 (T): H 9.110 9.110 8.155 0.955 RESID 35 (S): N 123.600 123.600 117.261 6.339 RESID 35 (S): C 177.900 177.900 176.538 1.362 RESID 35 (S): CA 63.800 63.800 62.045 1.755 RESID 35 (S): CB 63.800 63.800 63.113 0.687 RESID 35 (S): H 9.530 9.530 8.126 1.404 RESID 36 (R): N 113.400 113.400 120.711 -7.311 RESID 36 (R): HA 4.000 4.000 4.077 -0.077 RESID 36 (R): C 179.200 179.200 178.214 0.986 RESID 36 (R): CA 61.300 61.300 59.505 1.795 RESID 36 (R): CB 31.300 31.300 30.272 1.028 RESID 36 (R): H 8.740 8.740 8.132 0.608 RESID 37 (K): N 121.900 121.900 120.583 1.317 RESID 37 (K): HA 4.140 4.140 4.048 0.092 RESID 37 (K): C 179.400 179.400 178.800 0.600 RESID 37 (K): CA 59.700 59.700 59.797 -0.097 RESID 37 (K): CB 32.600 32.600 32.403 0.197 RESID 37 (K): H 7.980 7.980 7.824 0.156 RESID 38 (V): N 120.900 120.900 117.717 3.183 RESID 38 (V): HA 3.620 3.620 3.596 0.024 RESID 38 (V): C 177.300 177.300 177.786 -0.486 RESID 38 (V): CA 67.300 67.300 66.443 0.857 RESID 38 (V): CB 31.900 31.900 31.596 0.304 RESID 38 (V): H 8.670 8.670 7.895 0.775 RESID 39 (L): N 120.200 120.200 120.412 -0.212 RESID 39 (L): C 178.300 178.300 179.392 -1.092 RESID 39 (L): CA 58.600 58.600 57.553 1.047 RESID 39 (L): CB 41.600 41.600 41.164 0.435 RESID 39 (L): H 8.300 8.300 8.240 0.060 RESID 40 (G): N 103.600 103.600 108.003 -4.403 RESID 40 (G): C 176.600 176.600 176.386 0.214 RESID 40 (G): CA 47.400 47.400 47.169 0.231 RESID 40 (G): H 8.050 8.050 8.283 -0.233 RESID 41 (M): N 122.300 122.300 121.326 0.974 RESID 41 (M): HA 4.030 4.030 4.157 -0.127 RESID 41 (M): C 179.200 179.200 178.808 0.392 RESID 41 (M): CA 59.900 59.900 57.717 2.183 RESID 41 (M): CB 33.600 33.600 31.686 1.914 RESID 41 (M): H 8.310 8.310 7.945 0.365 RESID 42 (I): N 120.600 120.600 119.467 1.133 RESID 42 (I): HA 3.540 3.540 3.565 -0.025 RESID 42 (I): C 177.600 177.600 178.155 -0.555 RESID 42 (I): CA 66.200 66.200 65.409 0.791 RESID 42 (I): CB 39.100 39.100 37.326 1.774 RESID 42 (I): H 8.260 8.260 8.245 0.015 RESID 43 (R): N 117.200 117.200 119.388 -2.188 RESID 43 (R): C 182.100 182.100 178.959 3.141 RESID 43 (R): CA 59.100 59.100 59.136 -0.036 RESID 43 (R): CB 29.400 29.400 30.162 -0.762 RESID 43 (R): H 7.810 7.810 8.194 -0.384 RESID 44 (E): N 122.200 122.200 117.628 4.572 RESID 44 (E): HA 4.050 4.050 4.151 -0.101 RESID 44 (E): C 177.600 177.600 177.630 -0.030 RESID 44 (E): CA 59.100 59.100 58.087 1.013 RESID 44 (E): CB 29.500 29.500 29.543 -0.043 RESID 44 (E): H 8.670 8.670 7.968 0.702 RESID 45 (A): N 120.400 120.400 120.260 0.140 RESID 45 (A): HA 4.420 4.420 4.165 0.255 RESID 45 (A): C 177.300 177.300 177.974 -0.674 RESID 45 (A): CA 52.500 52.500 53.249 -0.749 RESID 45 (A): CB 18.400 18.400 19.522 -1.122 RESID 45 (A): H 7.430 7.430 7.826 -0.396 RESID 46 (G): N 106.000 106.000 104.714 1.286 RESID 46 (G): C 173.800 173.800 173.830 -0.030 RESID 46 (G): CA 45.300 45.300 44.650 0.650 RESID 46 (G): H 8.080 8.080 7.775 0.305 RESID 47 (I): N 121.500 121.500 120.114 1.386 RESID 47 (I): HA 4.100 4.100 4.399 -0.299 RESID 47 (I): C 174.100 174.100 174.196 -0.096 RESID 47 (I): CA 59.700 59.700 58.968 0.732 RESID 47 (I): CB 41.100 41.100 40.941 0.159 RESID 47 (I): H 7.180 7.180 7.714 -0.534 RESID 48 (E): N 127.000 127.000 123.310 3.690 RESID 48 (E): HA 5.200 5.200 4.644 0.556 RESID 48 (E): CA 51.300 51.300 52.202 -0.902 RESID 48 (E): CB 29.400 29.400 31.762 -2.361 RESID 48 (E): H 8.440 8.440 8.706 -0.266 RESID 49 (P): HA 4.640 4.640 4.664 -0.024 RESID 49 (P): C 175.200 175.200 175.907 -0.707 RESID 49 (P): CA 61.900 61.900 62.470 -0.570 RESID 49 (P): CB 32.700 32.700 32.594 0.105 RESID 50 (H): N 119.000 119.000 118.323 0.677 RESID 50 (H): HA 4.700 4.700 4.886 -0.186 RESID 50 (H): C 174.200 174.200 174.861 -0.661 RESID 50 (H): CA 55.400 55.400 54.637 0.763 RESID 50 (H): CB 29.100 29.100 32.309 -3.209 RESID 50 (H): H 9.160 9.160 8.465 0.695 RESID 51 (V): N 128.400 128.400 122.136 6.264 RESID 51 (V): HA 4.240 4.240 4.491 -0.251 RESID 51 (V): C 175.600 175.600 175.058 0.542 RESID 51 (V): CA 62.200 62.200 62.340 -0.140 RESID 51 (V): CB 32.200 32.200 32.109 0.091 RESID 51 (V): H 8.760 8.760 8.699 0.061 RESID 52 (I): N 129.400 129.400 127.966 1.434 RESID 52 (I): HA 4.220 4.220 4.489 -0.269 RESID 52 (I): C 176.500 176.500 175.141 1.359 RESID 52 (I): CA 60.300 60.300 60.569 -0.269 RESID 52 (I): CB 38.200 38.200 41.015 -2.815 RESID 52 (I): H 9.000 9.000 8.940 0.060 RESID 53 (E): N 129.900 129.900 128.701 1.199 RESID 53 (E): HA 5.130 5.130 4.358 0.772 RESID 53 (E): C 174.200 174.200 175.182 -0.982 RESID 53 (E): CA 55.900 55.900 56.718 -0.818 RESID 53 (E): CB 28.300 28.300 29.730 -1.430 RESID 53 (E): H 9.180 9.180 8.831 0.349 RESID 54 (Y): N 124.200 124.200 127.666 -3.466 RESID 54 (Y): HA 5.200 5.200 4.616 0.584 RESID 54 (Y): C 174.200 174.200 173.981 0.219 RESID 54 (Y): CA 54.100 54.100 58.545 -4.445 RESID 54 (Y): CB 38.000 38.000 40.998 -2.998 RESID 54 (Y): H 8.460 8.460 8.239 0.221 RESID 55 (M): N 121.900 121.900 121.101 0.799 RESID 55 (M): H 7.660 7.660 7.749 -0.089 RESID 56 (K): C 176.700 176.700 175.096 1.604 RESID 56 (K): CA 56.900 56.900 56.107 0.793 RESID 56 (K): CB 29.200 29.200 33.012 -3.812 RESID 57 (T): N 114.700 114.700 115.575 -0.875 RESID 57 (T): HA 4.720 4.720 4.397 0.323 RESID 57 (T): CB 70.500 70.500 69.362 1.138 RESID 57 (T): H 7.940 7.940 7.935 0.005 RESID 58 (P): HA 4.700 4.700 4.519 0.181 RESID 58 (P): C 177.400 177.400 175.521 1.879 RESID 58 (P): CA 62.800 62.800 63.145 -0.345 RESID 58 (P): CB 32.600 32.600 32.532 0.068 RESID 59 (L): N 125.300 125.300 122.445 2.855 RESID 59 (L): HA 4.580 4.580 4.812 -0.232 RESID 59 (L): CB 42.300 42.300 43.568 -1.268 RESID 59 (L): H 8.760 8.760 8.093 0.667 RESID 60 (P): HA 4.510 4.510 4.619 -0.109 RESID 60 (P): C 178.400 178.400 177.622 0.778 RESID 60 (P): CA 62.100 62.100 62.148 -0.048 RESID 60 (P): CB 32.300 32.300 32.621 -0.321 RESID 61 (R): N 125.800 125.800 120.834 4.966 RESID 61 (R): HA 3.700 3.700 3.847 -0.147 RESID 61 (R): C 177.800 177.800 177.810 -0.010 RESID 61 (R): CA 60.800 60.800 59.829 0.971 RESID 61 (R): CB 30.400 30.400 29.416 0.984 RESID 61 (R): H 8.980 8.980 8.773 0.207 RESID 62 (D): N 113.300 113.300 119.383 -6.083 RESID 62 (D): HA 4.240 4.240 4.293 -0.053 RESID 62 (D): C 179.100 179.100 178.329 0.771 RESID 62 (D): CA 57.000 57.000 57.753 -0.753 RESID 62 (D): CB 39.700 39.700 40.467 -0.767 RESID 62 (D): H 8.820 8.820 8.554 0.266 RESID 63 (M): N 118.800 118.800 117.640 1.160 RESID 63 (M): HA 4.460 4.460 4.143 0.317 RESID 63 (M): C 177.700 177.700 178.691 -0.991 RESID 63 (M): CA 57.200 57.200 58.181 -0.980 RESID 63 (M): CB 32.500 32.500 31.745 0.755 RESID 63 (M): H 7.340 7.340 8.114 -0.774 RESID 64 (L): N 121.000 121.000 120.538 0.462 RESID 64 (L): HA 3.960 3.960 4.018 -0.058 RESID 64 (L): C 178.000 178.000 178.587 -0.587 RESID 64 (L): CA 58.300 58.300 58.297 0.003 RESID 64 (L): CB 41.400 41.400 41.872 -0.472 RESID 64 (L): H 7.570 7.570 8.088 -0.518 RESID 65 (V): N 117.200 117.200 119.963 -2.763 RESID 65 (V): HA 3.430 3.430 3.536 -0.106 RESID 65 (V): C 178.500 178.500 178.194 0.306 RESID 65 (V): CA 67.600 67.600 67.495 0.105 RESID 65 (V): CB 32.000 32.000 31.475 0.525 RESID 65 (V): H 8.250 8.250 8.112 0.138 RESID 66 (E): N 120.200 120.200 119.666 0.534 RESID 66 (E): HA 4.340 4.340 4.068 0.272 RESID 66 (E): C 178.500 178.500 179.647 -1.147 RESID 66 (E): CA 58.700 58.700 59.367 -0.667 RESID 66 (E): CB 29.200 29.200 29.416 -0.216 RESID 66 (E): H 7.510 7.510 8.025 -0.515 RESID 67 (L): N 121.100 121.100 119.523 1.577 RESID 67 (L): HA 3.990 3.990 4.103 -0.113 RESID 67 (L): C 179.400 179.400 179.046 0.354 RESID 67 (L): CA 58.400 58.400 57.737 0.663 RESID 67 (L): CB 41.800 41.800 42.121 -0.321 RESID 67 (L): H 8.480 8.480 8.077 0.403 RESID 68 (L): N 118.500 118.500 117.360 1.140 RESID 68 (L): HA 3.780 3.780 4.290 -0.510 RESID 68 (L): C 179.100 179.100 178.367 0.733 RESID 68 (L): CA 58.700 58.700 57.591 1.109 RESID 68 (L): CB 41.400 41.400 41.496 -0.096 RESID 68 (L): H 8.250 8.250 8.391 -0.141 RESID 69 (R): N 119.200 119.200 118.402 0.798 RESID 69 (R): HA 4.050 4.050 4.323 -0.273 RESID 69 (R): C 180.400 180.400 178.275 2.125 RESID 69 (R): CA 59.500 59.500 58.381 1.119 RESID 69 (R): CB 30.100 30.100 29.901 0.199 RESID 69 (R): H 7.950 7.950 8.166 -0.216 RESID 70 (Q): N 118.500 118.500 117.462 1.038 RESID 70 (Q): HA 4.030 4.030 4.137 -0.107 RESID 70 (Q): C 179.900 179.900 178.087 1.813 RESID 70 (Q): CA 58.900 58.900 57.648 1.252 RESID 70 (Q): CB 29.400 29.400 28.705 0.695 RESID 70 (Q): H 8.450 8.450 7.804 0.646 RESID 71 (M): N 117.500 117.500 117.939 -0.439 RESID 71 (M): HA 4.140 4.140 4.059 0.081 RESID 71 (M): C 175.200 175.200 177.398 -2.198 RESID 71 (M): CA 58.200 58.200 58.586 -0.386 RESID 71 (M): CB 36.200 36.200 33.041 3.159 RESID 71 (M): H 8.380 8.380 7.823 0.557 RESID 72 (A): N 120.400 120.400 117.440 2.960 RESID 72 (A): HA 4.030 4.030 4.463 -0.433 RESID 72 (A): C 176.600 176.600 176.830 -0.230 RESID 72 (A): CA 52.800 52.800 52.249 0.551 RESID 72 (A): CB 16.500 16.500 21.317 -4.817 RESID 72 (A): H 8.100 8.100 7.618 0.482 RESID 73 (I): N 108.600 108.600 115.250 -6.650 RESID 73 (I): C 174.700 174.700 174.528 0.172 RESID 73 (I): CA 58.900 58.900 58.720 0.180 RESID 73 (I): CB 41.600 41.600 39.277 2.323 RESID 73 (I): H 7.240 7.240 7.907 -0.667 RESID 74 (S): N 116.500 116.500 117.822 -1.322 RESID 74 (S): HA 4.780 4.780 4.521 0.259 RESID 74 (S): CA 55.900 55.900 59.215 -3.315 RESID 74 (S): CB 63.500 63.500 63.228 0.272 RESID 74 (S): H 8.290 8.290 8.600 -0.310 RESID 75 (P): HA 4.760 4.760 4.403 0.357 RESID 75 (P): C 178.200 178.200 177.367 0.833 RESID 75 (P): CA 65.600 65.600 64.620 0.980 RESID 75 (P): CB 32.100 32.100 31.995 0.105 RESID 76 (R): N 114.400 114.400 117.009 -2.609 RESID 76 (R): C 178.100 178.100 176.763 1.337 RESID 76 (R): CA 60.000 60.000 58.803 1.197 RESID 76 (R): CB 29.400 29.400 29.699 -0.299 RESID 76 (R): H 8.340 8.340 8.104 0.236 RESID 77 (A): N 119.400 119.400 119.840 -0.440 RESID 77 (A): HA 4.230 4.230 4.610 -0.380 RESID 77 (A): C 178.100 178.100 176.328 1.772 RESID 77 (A): CA 53.800 53.800 51.026 2.775 RESID 77 (A): CB 18.600 18.600 19.421 -0.821 RESID 77 (A): H 7.720 7.720 7.530 0.190 RESID 78 (L): N 119.400 119.400 120.014 -0.614 RESID 78 (L): HA 4.380 4.380 4.373 0.007 RESID 78 (L): C 174.800 174.800 176.538 -1.738 RESID 78 (L): CA 52.900 52.900 55.184 -2.284 RESID 78 (L): CB 44.100 44.100 42.831 1.269 RESID 78 (L): H 7.610 7.610 7.183 0.427 RESID 79 (L): N 118.700 118.700 120.149 -1.449 RESID 79 (L): HA 4.650 4.650 3.924 0.726 RESID 79 (L): C 178.900 178.900 176.670 2.230 RESID 79 (L): CA 55.100 55.100 54.890 0.210 RESID 79 (L): CB 44.600 44.600 39.224 5.376 RESID 79 (L): H 7.220 7.220 7.803 -0.583 RESID 80 (R): N 124.000 124.000 125.151 -1.151 RESID 80 (R): HA 4.220 4.220 3.994 0.226 RESID 80 (R): C 174.800 174.800 177.289 -2.489 RESID 80 (R): CA 56.200 56.200 56.510 -0.310 RESID 80 (R): CB 30.700 30.700 30.851 -0.151 RESID 80 (R): H 8.780 8.780 8.212 0.568 RESID 81 (A): N 124.400 124.400 122.697 1.703 RESID 81 (A): HA 2.490 2.490 4.223 -1.733 RESID 81 (A): C 177.600 177.600 178.437 -0.837 RESID 81 (A): CA 52.700 52.700 54.976 -2.276 RESID 81 (A): CB 18.600 18.600 19.027 -0.427 RESID 81 (A): H 7.420 7.420 8.427 -1.007 RESID 82 (K): N 114.500 114.500 117.769 -3.269 RESID 82 (K): HA 4.250 4.250 4.026 0.224 RESID 82 (K): C 177.700 177.700 178.599 -0.899 RESID 82 (K): CA 55.800 55.800 58.168 -2.368 RESID 82 (K): CB 31.400 31.400 32.307 -0.907 RESID 82 (K): H 8.190 8.190 8.398 -0.208 RESID 83 (E): N 118.700 118.700 119.949 -1.249 RESID 83 (E): HA 4.200 4.200 4.347 -0.147 RESID 83 (E): CA 55.800 55.800 55.095 0.705 RESID 83 (E): CB 29.300 29.300 27.396 1.904 RESID 83 (E): H 7.120 7.120 7.815 -0.695 RESID 84 (A): HA 4.210 4.210 3.896 0.314 RESID 84 (A): C 180.900 180.900 179.220 1.680 RESID 84 (A): CA 55.700 55.700 55.731 -0.031 RESID 84 (A): CB 17.800 17.800 18.900 -1.100 RESID 85 (R): N 115.800 115.800 118.748 -2.948 RESID 85 (R): HA 4.060 4.060 3.967 0.093 RESID 85 (R): C 178.200 178.200 178.135 0.065 RESID 85 (R): CA 56.900 56.900 58.753 -1.853 RESID 85 (R): CB 29.900 29.900 29.425 0.475 RESID 85 (R): H 9.280 9.280 8.216 1.064 RESID 86 (Y): N 118.300 118.300 120.117 -1.817 RESID 86 (Y): HA 3.840 3.840 4.066 -0.226 RESID 86 (Y): C 176.500 176.500 176.785 -0.285 RESID 86 (Y): CA 61.200 61.200 61.750 -0.550 RESID 86 (Y): CB 38.200 38.200 37.911 0.289 RESID 86 (Y): H 7.270 7.270 8.643 -1.373 RESID 87 (A): N 120.500 120.500 120.039 0.461 RESID 87 (A): HA 4.340 4.340 3.939 0.401 RESID 87 (A): C 181.900 181.900 180.338 1.562 RESID 87 (A): CA 54.400 54.400 53.970 0.430 RESID 87 (A): CB 18.400 18.400 17.966 0.434 RESID 87 (A): H 7.110 7.110 7.648 -0.538 RESID 88 (E): N 119.500 119.500 120.023 -0.523 RESID 88 (E): HA 3.980 3.980 4.017 -0.037 RESID 88 (E): C 178.800 178.800 178.463 0.337 RESID 88 (E): CA 59.300 59.300 58.806 0.494 RESID 88 (E): CB 30.500 30.500 29.529 0.971 RESID 88 (E): H 8.240 8.240 8.147 0.093 RESID 89 (L): N 115.100 115.100 117.098 -1.998 RESID 89 (L): HA 4.280 4.280 4.237 0.043 RESID 89 (L): C 176.900 176.900 177.400 -0.500 RESID 89 (L): CA 54.500 54.500 55.458 -0.958 RESID 89 (L): CB 42.800 42.800 42.428 0.372 RESID 89 (L): H 7.430 7.430 7.881 -0.451 RESID 90 (G): N 108.200 108.200 106.083 2.117 RESID 90 (G): C 176.900 176.900 175.707 1.193 RESID 90 (G): CA 47.000 47.000 45.524 1.476 RESID 90 (G): H 7.690 7.690 7.741 -0.051 RESID 91 (L): N 113.000 113.000 119.009 -6.009 RESID 91 (L): HA 3.770 3.770 4.034 -0.264 RESID 91 (L): CA 55.700 55.700 56.663 -0.964 RESID 91 (L): CB 39.300 39.300 41.094 -1.794 RESID 91 (L): H 7.000 7.000 7.404 -0.404 RESID 92 (D): N 117.000 117.000 113.949 3.051 RESID 92 (D): HA 4.440 4.440 4.525 -0.085 RESID 92 (D): C 175.400 175.400 176.403 -1.003 RESID 92 (D): CA 54.800 54.800 55.146 -0.346 RESID 92 (D): CB 40.700 40.700 40.593 0.107 RESID 92 (D): H 8.510 8.510 7.738 0.772 RESID 93 (D): N 120.600 120.600 120.993 -0.393 RESID 93 (D): HA 4.580 4.580 4.602 -0.022 RESID 93 (D): C 176.000 176.000 177.237 -1.237 RESID 93 (D): CA 52.100 52.100 53.654 -1.554 RESID 93 (D): CB 41.500 41.500 42.094 -0.594 RESID 93 (D): H 7.000 7.000 7.566 -0.566 RESID 94 (P): HA 4.300 4.300 4.338 -0.038 RESID 94 (P): C 178.100 178.100 177.012 1.088 RESID 94 (P): CA 63.800 63.800 64.100 -0.300 RESID 94 (P): CB 32.200 32.200 32.002 0.198 RESID 95 (A): N 121.900 121.900 120.677 1.223 RESID 95 (A): HA 4.270 4.270 4.107 0.163 RESID 95 (A): C 178.400 178.400 178.301 0.099 RESID 95 (A): CA 52.500 52.500 53.214 -0.714 RESID 95 (A): CB 19.200 19.200 18.968 0.232 RESID 95 (A): H 8.610 8.610 7.670 0.940 RESID 96 (L): N 117.600 117.600 117.671 -0.071 RESID 96 (L): HA 4.170 4.170 4.203 -0.033 RESID 96 (L): C 177.600 177.600 176.572 1.028 RESID 96 (L): CA 55.500 55.500 55.626 -0.126 RESID 96 (L): CB 42.400 42.400 42.334 0.066 RESID 96 (L): H 7.010 7.010 7.451 -0.441 RESID 97 (S): N 119.200 119.200 111.443 7.757 RESID 97 (S): HA 4.360 4.360 4.771 -0.411 RESID 97 (S): C 174.400 174.400 174.167 0.233 RESID 97 (S): CA 57.300 57.300 57.341 -0.041 RESID 97 (S): CB 64.900 64.900 65.655 -0.755 RESID 97 (S): H 8.620 8.620 8.009 0.611 RESID 98 (D): N 122.000 122.000 122.587 -0.587 RESID 98 (D): HA 4.270 4.270 4.362 -0.092 RESID 98 (D): C 178.100 178.100 178.012 0.088 RESID 98 (D): CA 57.800 57.800 57.581 0.218 RESID 98 (D): CB 40.100 40.100 40.633 -0.533 RESID 98 (D): H 9.050 9.050 8.788 0.262 RESID 99 (E): N 116.100 116.100 119.426 -3.326 RESID 99 (E): HA 3.790 3.790 4.008 -0.218 RESID 99 (E): C 176.800 176.800 178.871 -2.071 RESID 99 (E): CA 59.900 59.900 59.660 0.240 RESID 99 (E): CB 29.200 29.200 29.274 -0.074 RESID 99 (E): H 8.250 8.250 8.890 -0.640 RESID 100 (V): N 118.000 118.000 116.867 1.133 RESID 100 (V): HA 3.810 3.810 3.833 -0.023 RESID 100 (V): C 179.200 179.200 177.928 1.272 RESID 100 (V): CA 65.600 65.600 65.358 0.242 RESID 100 (V): CB 31.400 31.400 31.499 -0.099 RESID 100 (V): H 7.290 7.290 7.720 -0.430 RESID 101 (L): N 120.100 120.100 121.009 -0.909 RESID 101 (L): HA 3.950 3.950 4.038 -0.088 RESID 101 (L): CA 58.100 58.100 57.991 0.109 RESID 101 (L): CB 41.500 41.500 40.912 0.588 RESID 101 (L): H 7.610 7.610 7.877 -0.267 RESID 102 (I): N 118.900 118.900 119.670 -0.770 RESID 102 (I): HA 3.420 3.420 3.541 -0.121 RESID 102 (I): C 177.700 177.700 177.785 -0.085 RESID 102 (I): CA 66.400 66.400 66.294 0.106 RESID 102 (I): CB 38.500 38.500 37.638 0.862 RESID 102 (I): H 8.260 8.260 8.593 -0.333 RESID 103 (D): N 118.000 118.000 120.084 -2.084 RESID 103 (D): HA 4.320 4.320 4.234 0.086 RESID 103 (D): C 179.400 179.400 178.539 0.861 RESID 103 (D): CA 57.800 57.800 57.788 0.012 RESID 103 (D): CB 40.100 40.100 40.954 -0.854 RESID 103 (D): H 8.080 8.080 8.082 -0.002 RESID 104 (A): N 121.500 121.500 121.932 -0.432 RESID 104 (A): HA 4.070 4.070 4.134 -0.064 RESID 104 (A): C 179.900 179.900 179.644 0.256 RESID 104 (A): CA 55.400 55.400 54.806 0.594 RESID 104 (A): CB 17.700 17.700 18.402 -0.702 RESID 104 (A): H 8.210 8.210 8.045 0.165 RESID 105 (M): N 115.800 115.800 119.275 -3.475 RESID 105 (M): HA 3.940 3.940 4.141 -0.201 RESID 105 (M): C 176.700 176.700 178.375 -1.675 RESID 105 (M): CA 59.500 59.500 58.976 0.524 RESID 105 (M): CB 35.400 35.400 33.027 2.373 RESID 105 (M): H 7.520 7.520 7.744 -0.224 RESID 106 (I): N 118.100 118.100 116.003 2.097 RESID 106 (I): HA 4.020 4.020 3.887 0.133 RESID 106 (I): C 178.200 178.200 177.694 0.506 RESID 106 (I): CA 62.000 62.000 63.122 -1.122 RESID 106 (I): CB 36.700 36.700 36.252 0.448 RESID 106 (I): H 7.730 7.730 8.631 -0.901 RESID 107 (S): N 112.400 112.400 113.667 -1.267 RESID 107 (S): HA 4.340 4.340 4.431 -0.091 RESID 107 (S): C 174.800 174.800 175.064 -0.264 RESID 107 (S): CA 60.400 60.400 59.299 1.101 RESID 107 (S): CB 64.000 64.000 64.400 -0.400 RESID 107 (S): H 8.160 8.160 7.639 0.521 RESID 108 (N): N 116.400 116.400 120.142 -3.742 RESID 108 (N): HA 5.290 5.290 5.044 0.246 RESID 108 (N): CA 51.100 51.100 52.601 -1.501 RESID 108 (N): CB 40.200 40.200 38.895 1.305 RESID 108 (N): H 7.700 7.700 7.858 -0.158 RESID 109 (P): HA 4.770 4.770 4.364 0.406 RESID 109 (P): CA 65.800 65.800 64.913 0.887 RESID 109 (P): CB 32.200 32.200 31.720 0.480 RESID 110 (V): N 119.100 119.100 113.111 5.989 RESID 110 (V): HA 4.050 4.050 3.845 0.205 RESID 110 (V): C 175.200 175.200 176.301 -1.101 RESID 110 (V): CA 64.600 64.600 63.953 0.647 RESID 110 (V): CB 31.200 31.200 30.947 0.253 RESID 110 (V): H 8.280 8.280 7.681 0.599 RESID 111 (L): N 115.200 115.200 114.118 1.082 RESID 111 (L): CA 55.400 55.400 54.968 0.432 RESID 111 (L): CB 44.200 44.200 42.261 1.938 RESID 111 (L): H 8.420 8.420 7.285 1.135 RESID 112 (M): N 118.900 118.900 117.716 1.184 RESID 112 (M): HA 4.060 4.060 4.278 -0.218 RESID 112 (M): CA 56.500 56.500 56.690 -0.189 RESID 112 (M): CB 35.600 35.600 31.255 4.345 RESID 112 (M): H 7.940 7.940 7.694 0.246 RESID 113 (N): N 125.800 125.800 121.420 4.380 RESID 113 (N): HA 4.640 4.640 4.715 -0.075 RESID 113 (N): C 170.700 170.700 175.764 -5.064 RESID 113 (N): CA 52.200 52.200 53.066 -0.867 RESID 113 (N): CB 36.900 36.900 38.838 -1.938 RESID 113 (N): H 9.140 9.140 8.316 0.824 RESID 114 (R): N 113.200 113.200 120.974 -7.774 RESID 114 (R): CA 53.800 53.800 58.685 -4.885 RESID 114 (R): CB 30.800 30.800 28.829 1.971 RESID 114 (R): H 7.970 7.970 8.149 -0.179 RESID 115 (P): HA 4.820 4.820 4.798 0.022 RESID 115 (P): C 175.400 175.400 175.965 -0.565 RESID 115 (P): CA 62.600 62.600 62.668 -0.068 RESID 115 (P): CB 33.400 33.400 30.958 2.442 RESID 116 (V): N 124.500 124.500 125.912 -1.412 RESID 116 (V): HA 5.080 5.080 4.360 0.720 RESID 116 (V): C 174.500 174.500 174.455 0.045 RESID 116 (V): CA 62.500 62.500 60.794 1.706 RESID 116 (V): CB 33.000 33.000 35.531 -2.531 RESID 116 (V): H 7.840 7.840 8.802 -0.962 RESID 117 (V): N 128.000 128.000 125.645 2.355 RESID 117 (V): HA 4.780 4.780 4.244 0.536 RESID 117 (V): CA 61.000 61.000 61.295 -0.295 RESID 117 (V): CB 34.800 34.800 33.720 1.080 RESID 117 (V): H 8.670 8.670 9.085 -0.415 RESID 118 (V): N 125.700 125.700 129.549 -3.849 RESID 118 (V): C 175.700 175.700 174.271 1.429 RESID 118 (V): CA 61.200 61.200 61.301 -0.101 RESID 118 (V): CB 35.000 35.000 32.344 2.656 RESID 118 (V): H 9.110 9.110 9.141 -0.031 RESID 119 (T): N 118.500 118.500 118.570 -0.070 RESID 119 (T): HA 5.490 5.490 4.944 0.546 RESID 119 (T): CA 58.800 58.800 58.601 0.199 RESID 119 (T): CB 69.800 69.800 70.563 -0.763 RESID 119 (T): H 9.370 9.370 8.700 0.670 RESID 120 (P): HA 4.480 4.480 4.459 0.021 RESID 120 (P): C 177.800 177.800 177.042 0.758 RESID 120 (P): CA 65.100 65.100 64.682 0.418 RESID 120 (P): CB 32.300 32.300 31.710 0.590 RESID 121 (K): N 113.600 113.600 118.179 -4.579 RESID 121 (K): HA 4.260 4.260 4.489 -0.229 RESID 121 (K): C 176.400 176.400 175.653 0.747 RESID 121 (K): CA 57.200 57.200 54.982 2.218 RESID 121 (K): CB 33.800 33.800 33.911 -0.111 RESID 121 (K): H 8.360 8.360 7.845 0.515 RESID 122 (G): N 108.400 108.400 107.687 0.713 RESID 122 (G): C 169.500 169.500 171.599 -2.099 RESID 122 (G): CA 45.100 45.100 44.838 0.262 RESID 122 (G): H 7.900 7.900 7.454 0.446 RESID 123 (V): N 117.100 117.100 115.585 1.515 RESID 123 (V): HA 5.460 5.460 5.268 0.193 RESID 123 (V): C 176.100 176.100 173.801 2.299 RESID 123 (V): CA 60.000 60.000 60.005 -0.005 RESID 123 (V): CB 34.800 34.800 35.414 -0.614 RESID 123 (V): H 8.080 8.080 8.310 -0.230 RESID 124 (R): N 122.300 122.300 121.541 0.759 RESID 124 (R): HA 4.660 4.660 4.554 0.106 RESID 124 (R): C 174.800 174.800 174.303 0.497 RESID 124 (R): CA 54.400 54.400 54.253 0.147 RESID 124 (R): CB 35.900 35.900 34.719 1.181 RESID 124 (R): H 8.510 8.510 8.618 -0.108 RESID 125 (L): N 125.500 125.500 122.209 3.291 RESID 125 (L): HA 4.600 4.600 4.177 0.423 RESID 125 (L): C 176.500 176.500 178.779 -2.279 RESID 125 (L): CA 54.700 54.700 55.941 -1.241 RESID 125 (L): CB 40.900 40.900 40.734 0.166 RESID 125 (L): H 8.860 8.860 8.708 0.152 RESID 126 (C): N 129.700 129.700 123.761 5.939 RESID 126 (C): HA 4.490 4.490 4.160 0.330 RESID 126 (C): C 172.000 172.000 174.279 -2.279 RESID 126 (C): CA 59.900 59.900 60.090 -0.189 RESID 126 (C): CB 27.300 27.300 27.812 -0.512 RESID 126 (C): H 8.540 8.540 8.657 -0.117 RESID 127 (R): N 117.500 117.500 118.283 -0.783 RESID 127 (R): HA 4.190 4.190 4.718 -0.528 RESID 127 (R): CA 53.200 53.200 52.086 1.114 RESID 127 (R): CB 33.400 33.400 31.177 2.223 RESID 127 (R): H 6.930 6.930 7.236 -0.306 RESID 128 (P): C 177.100 177.100 176.945 0.155 RESID 128 (P): CA 63.200 63.200 62.391 0.809 RESID 128 (P): CB 35.300 35.300 32.821 2.479 RESID 129 (A): N 124.000 124.000 120.839 3.161 RESID 129 (A): HA 3.850 3.850 4.044 -0.194 RESID 129 (A): C 177.700 177.700 180.038 -2.338 RESID 129 (A): CA 55.200 55.200 54.973 0.227 RESID 129 (A): CB 19.900 19.900 18.497 1.403 RESID 129 (A): H 9.320 9.320 8.540 0.780 RESID 130 (E): N 111.600 111.600 117.671 -6.071 RESID 130 (E): HA 3.840 3.840 4.052 -0.212 RESID 130 (E): C 178.200 178.200 179.131 -0.931 RESID 130 (E): CA 60.500 60.500 59.572 0.928 RESID 130 (E): CB 28.100 28.100 29.178 -1.079 RESID 130 (E): H 9.490 9.490 8.875 0.615 RESID 131 (T): N 116.100 116.100 113.906 2.194 RESID 131 (T): HA 4.040 4.040 4.060 -0.020 RESID 131 (T): C 175.800 175.800 176.422 -0.622 RESID 131 (T): CA 65.600 65.600 65.896 -0.296 RESID 131 (T): CB 69.800 69.800 68.631 1.169 RESID 131 (T): H 7.940 7.940 7.663 0.277 RESID 132 (V): N 119.200 119.200 122.117 -2.917 RESID 132 (V): HA 3.880 3.880 3.642 0.238 RESID 132 (V): C 176.500 176.500 177.773 -1.273 RESID 132 (V): CA 64.100 64.100 65.686 -1.586 RESID 132 (V): CB 32.400 32.400 31.631 0.769 RESID 132 (V): H 8.130 8.130 7.663 0.467 RESID 133 (Q): N 118.500 118.500 118.571 -0.071 RESID 133 (Q): HA 3.850 3.850 4.093 -0.243 RESID 133 (Q): C 178.500 178.500 178.019 0.481 RESID 133 (Q): CA 58.800 58.800 58.450 0.350 RESID 133 (Q): CB 28.000 28.000 28.573 -0.573 RESID 133 (Q): H 7.690 7.690 7.995 -0.305 RESID 134 (E): N 115.200 115.200 118.897 -3.697 RESID 134 (E): HA 4.140 4.140 4.185 -0.045 RESID 134 (E): C 177.000 177.000 178.291 -1.291 RESID 134 (E): CA 57.800 57.800 57.792 0.008 RESID 134 (E): CB 29.900 29.900 29.960 -0.060 RESID 134 (E): H 7.620 7.620 7.663 -0.043 RESID 135 (L): N 115.600 115.600 119.955 -4.355 RESID 135 (L): HA 4.220 4.220 4.209 0.011 RESID 135 (L): C 176.100 176.100 176.825 -0.725 RESID 135 (L): CA 53.800 53.800 56.614 -2.814 RESID 135 (L): CB 43.300 43.300 42.891 0.409 RESID 135 (L): H 7.740 7.740 7.786 -0.046 N HA C CA CB H RESID 10 (G): 1.591 ----- 1.890 0.455 ----- -0.771 RESID 11 (T): -0.117 -0.563 ----- 0.575 -0.114 -0.439 RESID 12 (L): 1.809 -0.620 2.309 1.827 -2.619 -0.228 RESID 13 (E): 1.441 -0.483 1.308 1.454 -1.720 -0.082 RESID 14 (A): 1.488 -0.736 2.026 1.065 -2.254 -0.116 RESID 15 (Q): 0.230 -0.737 2.186 0.805 -2.495 -0.711 RESID 16 (T): -0.103 -0.183 1.782 0.288 -1.288 -0.135 RESID 17 (Q): 1.446 ----- 2.387 0.411 -2.219 -0.601 RESID 18 (G): -0.666 ----- ----- 0.335 ----- -0.008 RESID 19 (P): ----- -0.073 1.237 0.859 -0.082 ----- RESID 20 (G): 1.422 ----- 0.512 0.074 ----- 0.535 RESID 21 (S): 0.197 -0.079 -0.110 0.135 0.843 -0.208 RESID 22 (M): 0.778 0.076 -0.281 -0.329 0.534 0.635 RESID 23 (D): 0.747 -0.203 ----- 0.924 0.638 -0.522 RESID 24 (V): 3.004 0.397 0.058 0.322 0.359 0.386 RESID 25 (T): 1.234 0.440 -0.921 0.782 1.095 0.336 RESID 26 (I): -1.280 0.741 -2.109 -0.885 3.151 0.075 RESID 27 (Y): 2.312 -0.367 ----- 1.974 -0.997 0.275 RESID 29 (N): ----- ----- ----- ----- 3.606 ----- RESID 30 (P): ----- 0.549 1.487 1.149 2.563 ----- RESID 31 (V): -9.093 -0.244 0.082 2.065 -3.862 -0.903 RESID 32 (C): -0.221 0.103 ----- -2.285 3.345 -1.072 RESID 33 (G): ----- ----- 1.545 0.678 ----- ----- RESID 34 (T): 6.616 0.176 -0.829 1.066 -0.391 0.955 RESID 35 (S): 6.339 ----- 1.362 1.755 0.687 1.404 RESID 36 (R): -7.311 -0.077 0.986 1.795 1.028 0.608 RESID 37 (K): 1.317 0.092 0.600 -0.097 0.197 0.156 RESID 38 (V): 3.183 0.024 -0.486 0.857 0.304 0.775 RESID 39 (L): -0.212 ----- -1.092 1.047 0.435 0.060 RESID 40 (G): -4.403 ----- 0.214 0.231 ----- -0.233 RESID 41 (M): 0.974 -0.127 0.392 2.183 1.914 0.365 RESID 42 (I): 1.133 -0.025 -0.555 0.791 1.774 0.015 RESID 43 (R): -2.188 ----- 3.141 -0.036 -0.762 -0.384 RESID 44 (E): 4.572 -0.101 -0.030 1.013 -0.043 0.702 RESID 45 (A): 0.140 0.255 -0.674 -0.749 -1.122 -0.396 RESID 46 (G): 1.286 ----- -0.030 0.650 ----- 0.305 RESID 47 (I): 1.386 -0.299 -0.096 0.732 0.159 -0.534 RESID 48 (E): 3.690 0.556 ----- -0.902 -2.361 -0.266 RESID 49 (P): ----- -0.024 -0.707 -0.570 0.105 ----- RESID 50 (H): 0.677 -0.186 -0.661 0.763 -3.209 0.695 RESID 51 (V): 6.264 -0.251 0.542 -0.140 0.091 0.061 RESID 52 (I): 1.434 -0.269 1.359 -0.269 -2.815 0.060 RESID 53 (E): 1.199 0.772 -0.982 -0.818 -1.430 0.349 RESID 54 (Y): -3.466 0.584 0.219 -4.445 -2.998 0.221 RESID 55 (M): 0.799 ----- ----- ----- ----- -0.089 RESID 56 (K): ----- ----- 1.604 0.793 -3.812 ----- RESID 57 (T): -0.875 0.323 ----- ----- 1.138 0.005 RESID 58 (P): ----- 0.181 1.879 -0.345 0.068 ----- RESID 59 (L): 2.855 -0.232 ----- ----- -1.268 0.667 RESID 60 (P): ----- -0.109 0.778 -0.048 -0.321 ----- RESID 61 (R): 4.966 -0.147 -0.010 0.971 0.984 0.207 RESID 62 (D): -6.083 -0.053 0.771 -0.753 -0.767 0.266 RESID 63 (M): 1.160 0.317 -0.991 -0.980 0.755 -0.774 RESID 64 (L): 0.462 -0.058 -0.587 0.003 -0.472 -0.518 RESID 65 (V): -2.763 -0.106 0.306 0.105 0.525 0.138 RESID 66 (E): 0.534 0.272 -1.147 -0.667 -0.216 -0.515 RESID 67 (L): 1.577 -0.113 0.354 0.663 -0.321 0.403 RESID 68 (L): 1.140 -0.510 0.733 1.109 -0.096 -0.141 RESID 69 (R): 0.798 -0.273 2.125 1.119 0.199 -0.216 RESID 70 (Q): 1.038 -0.107 1.813 1.252 0.695 0.646 RESID 71 (M): -0.439 0.081 -2.198 -0.386 3.159 0.557 RESID 72 (A): 2.960 -0.433 -0.230 0.551 -4.817 0.482 RESID 73 (I): -6.650 ----- 0.172 0.180 2.323 -0.667 RESID 74 (S): -1.322 0.259 ----- -3.315 0.272 -0.310 RESID 75 (P): ----- 0.357 0.833 0.980 0.105 ----- RESID 76 (R): -2.609 ----- 1.337 1.197 -0.299 0.236 RESID 77 (A): -0.440 -0.380 1.772 2.775 -0.821 0.190 RESID 78 (L): -0.614 0.007 -1.738 -2.284 1.269 0.427 RESID 79 (L): -1.449 0.726 2.230 0.210 5.376 -0.583 RESID 80 (R): -1.151 0.226 -2.489 -0.310 -0.151 0.568 RESID 81 (A): 1.703 -1.733 -0.837 -2.276 -0.427 -1.007 RESID 82 (K): -3.269 0.224 -0.899 -2.368 -0.907 -0.208 RESID 83 (E): -1.249 -0.147 ----- 0.705 1.904 -0.695 RESID 84 (A): ----- 0.314 1.680 -0.031 -1.100 ----- RESID 85 (R): -2.948 0.093 0.065 -1.853 0.475 1.064 RESID 86 (Y): -1.817 -0.226 -0.285 -0.550 0.289 -1.373 RESID 87 (A): 0.461 0.401 1.562 0.430 0.434 -0.538 RESID 88 (E): -0.523 -0.037 0.337 0.494 0.971 0.093 RESID 89 (L): -1.998 0.043 -0.500 -0.958 0.372 -0.451 RESID 90 (G): 2.117 ----- 1.193 1.476 ----- -0.051 RESID 91 (L): -6.009 -0.264 ----- -0.964 -1.794 -0.404 RESID 92 (D): 3.051 -0.085 -1.003 -0.346 0.107 0.772 RESID 93 (D): -0.393 -0.022 -1.237 -1.554 -0.594 -0.566 RESID 94 (P): ----- -0.038 1.088 -0.300 0.198 ----- RESID 95 (A): 1.223 0.163 0.099 -0.714 0.232 0.940 RESID 96 (L): -0.071 -0.033 1.028 -0.126 0.066 -0.441 RESID 97 (S): 7.757 -0.411 0.233 -0.041 -0.755 0.611 RESID 98 (D): -0.587 -0.092 0.088 0.218 -0.533 0.262 RESID 99 (E): -3.326 -0.218 -2.071 0.240 -0.074 -0.640 RESID 100 (V): 1.133 -0.023 1.272 0.242 -0.099 -0.430 RESID 101 (L): -0.909 -0.088 ----- 0.109 0.588 -0.267 RESID 102 (I): -0.770 -0.121 -0.085 0.106 0.862 -0.333 RESID 103 (D): -2.084 0.086 0.861 0.012 -0.854 -0.002 RESID 104 (A): -0.432 -0.064 0.256 0.594 -0.702 0.165 RESID 105 (M): -3.475 -0.201 -1.675 0.524 2.373 -0.224 RESID 106 (I): 2.097 0.133 0.506 -1.122 0.448 -0.901 RESID 107 (S): -1.267 -0.091 -0.264 1.101 -0.400 0.521 RESID 108 (N): -3.742 0.246 ----- -1.501 1.305 -0.158 RESID 109 (P): ----- 0.406 ----- 0.887 0.480 ----- RESID 110 (V): 5.989 0.205 -1.101 0.647 0.253 0.599 RESID 111 (L): 1.082 ----- ----- 0.432 1.938 1.135 RESID 112 (M): 1.184 -0.218 ----- -0.189 4.345 0.246 RESID 113 (N): 4.380 -0.075 -5.064 -0.867 -1.938 0.824 RESID 114 (R): -7.774 ----- ----- -4.885 1.971 -0.179 RESID 115 (P): ----- 0.022 -0.565 -0.068 2.442 ----- RESID 116 (V): -1.412 0.720 0.045 1.706 -2.531 -0.962 RESID 117 (V): 2.355 0.536 ----- -0.295 1.080 -0.415 RESID 118 (V): -3.849 ----- 1.429 -0.101 2.656 -0.031 RESID 119 (T): -0.070 0.546 ----- 0.199 -0.763 0.670 RESID 120 (P): ----- 0.021 0.758 0.418 0.590 ----- RESID 121 (K): -4.579 -0.229 0.747 2.218 -0.111 0.515 RESID 122 (G): 0.713 ----- -2.099 0.262 ----- 0.446 RESID 123 (V): 1.515 0.193 2.299 -0.005 -0.614 -0.230 RESID 124 (R): 0.759 0.106 0.497 0.147 1.181 -0.108 RESID 125 (L): 3.291 0.423 -2.279 -1.241 0.166 0.152 RESID 126 (C): 5.939 0.330 -2.279 -0.189 -0.512 -0.117 RESID 127 (R): -0.783 -0.528 ----- 1.114 2.223 -0.306 RESID 128 (P): ----- ----- 0.155 0.809 2.479 ----- RESID 129 (A): 3.161 -0.194 -2.338 0.227 1.403 0.780 RESID 130 (E): -6.071 -0.212 -0.931 0.928 -1.079 0.615 RESID 131 (T): 2.194 -0.020 -0.622 -0.296 1.169 0.277 RESID 132 (V): -2.917 0.238 -1.273 -1.586 0.769 0.467 RESID 133 (Q): -0.071 -0.243 0.481 0.350 -0.573 -0.305 RESID 134 (E): -3.697 -0.045 -1.291 0.008 -0.060 -0.043 RESID 135 (L): -4.355 0.011 -0.725 -2.814 0.409 -0.046 DATA CS_STAT_INFO N RMS: 3.068 ppm Count: 110 Average Difference: -0.040 +/- 3.082 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 118 Average Difference: -0.011 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 1.360 ppm Count: 104 Average Difference: -0.140 +/- 1.359 ppm DATA CS_STAT_INFO CA RMS: 1.213 ppm Count: 122 Average Difference: -0.088 +/- 1.215 ppm DATA CS_STAT_INFO CB RMS: 1.673 ppm Count: 117 Average Difference: -0.085 +/- 1.678 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 110 Average Difference: -0.019 +/- 0.533 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 9 (M): C 176.700 176.700 174.172 2.528 RESID 9 (M): CA 55.600 55.600 55.013 0.587 RESID 9 (M): CB 32.700 32.700 35.032 -2.333 RESID 10 (G): N 109.800 109.800 111.433 -1.633 RESID 10 (G): C 174.400 174.400 172.578 1.822 RESID 10 (G): CA 45.300 45.300 45.045 0.255 RESID 10 (G): H 8.480 8.480 8.988 -0.508 RESID 11 (T): N 113.500 113.500 115.447 -1.947 RESID 11 (T): HA 4.330 4.330 4.757 -0.427 RESID 11 (T): CA 62.100 62.100 61.358 0.742 RESID 11 (T): CB 69.900 69.900 69.998 -0.098 RESID 11 (T): H 8.080 8.080 8.472 -0.392 RESID 12 (L): N 123.900 123.900 122.580 1.320 RESID 12 (L): HA 4.310 4.310 5.116 -0.806 RESID 12 (L): C 177.700 177.700 175.343 2.357 RESID 12 (L): CA 55.800 55.800 54.719 1.081 RESID 12 (L): CB 42.200 42.200 43.475 -1.276 RESID 12 (L): H 8.390 8.390 8.673 -0.283 RESID 13 (E): N 121.300 121.300 118.873 2.427 RESID 13 (E): HA 4.200 4.200 4.482 -0.282 RESID 13 (E): C 176.500 176.500 175.872 0.628 RESID 13 (E): CA 57.100 57.100 54.936 2.164 RESID 13 (E): CB 29.900 29.900 31.772 -1.872 RESID 13 (E): H 8.430 8.430 8.236 0.194 RESID 14 (A): N 124.100 124.100 122.677 1.423 RESID 14 (A): HA 4.270 4.270 4.286 -0.016 RESID 14 (A): C 177.900 177.900 176.772 1.128 RESID 14 (A): CA 52.800 52.800 52.056 0.744 RESID 14 (A): CB 19.200 19.200 19.232 -0.031 RESID 14 (A): H 8.270 8.270 8.143 0.127 RESID 15 (Q): N 118.900 118.900 119.487 -0.587 RESID 15 (Q): HA 4.240 4.240 4.096 0.144 RESID 15 (Q): C 176.500 176.500 175.050 1.450 RESID 15 (Q): CA 55.800 55.800 56.750 -0.950 RESID 15 (Q): CB 29.400 29.400 28.292 1.108 RESID 15 (Q): H 8.360 8.360 8.296 0.064 RESID 16 (T): N 114.900 114.900 118.210 -3.310 RESID 16 (T): HA 4.360 4.360 4.407 -0.047 RESID 16 (T): C 174.600 174.600 173.671 0.929 RESID 16 (T): CA 61.900 61.900 60.739 1.161 RESID 16 (T): CB 69.800 69.800 70.321 -0.521 RESID 16 (T): H 8.190 8.190 8.074 0.116 RESID 17 (Q): N 122.100 122.100 121.569 0.531 RESID 17 (Q): C 176.100 176.100 175.618 0.482 RESID 17 (Q): CA 55.700 55.700 56.591 -0.891 RESID 17 (Q): CB 29.700 29.700 28.186 1.514 RESID 17 (Q): H 8.440 8.440 8.566 -0.126 RESID 18 (G): N 110.100 110.100 112.882 -2.782 RESID 18 (G): CA 44.700 44.700 44.494 0.206 RESID 18 (G): H 8.370 8.370 8.240 0.130 RESID 19 (P): HA 4.440 4.440 4.479 -0.039 RESID 19 (P): C 177.700 177.700 176.983 0.717 RESID 19 (P): CA 63.700 63.700 62.531 1.169 RESID 19 (P): CB 32.400 32.400 32.439 -0.039 RESID 20 (G): N 109.200 109.200 106.652 2.548 RESID 20 (G): C 174.400 174.400 174.713 -0.313 RESID 20 (G): CA 45.400 45.400 45.014 0.386 RESID 20 (G): H 8.620 8.620 8.300 0.320 RESID 21 (S): N 115.000 115.000 116.800 -1.800 RESID 21 (S): HA 4.420 4.420 4.502 -0.082 RESID 21 (S): C 174.600 174.600 174.271 0.329 RESID 21 (S): CA 58.600 58.600 57.969 0.631 RESID 21 (S): CB 64.100 64.100 63.692 0.408 RESID 21 (S): H 8.180 8.180 8.402 -0.222 RESID 22 (M): N 121.500 121.500 119.455 2.045 RESID 22 (M): HA 4.440 4.440 4.675 -0.235 RESID 22 (M): C 175.100 175.100 175.145 -0.045 RESID 22 (M): CA 55.600 55.600 55.022 0.578 RESID 22 (M): CB 33.600 33.600 34.402 -0.802 RESID 22 (M): H 8.340 8.340 7.442 0.898 RESID 23 (D): N 123.000 123.000 120.726 2.274 RESID 23 (D): HA 4.610 4.610 4.737 -0.127 RESID 23 (D): CA 54.800 54.800 54.001 0.799 RESID 23 (D): CB 41.700 41.700 40.715 0.985 RESID 23 (D): H 8.170 8.170 8.369 -0.199 RESID 24 (V): N 123.200 123.200 116.095 7.105 RESID 24 (V): HA 5.040 5.040 5.153 -0.113 RESID 24 (V): C 174.900 174.900 174.404 0.496 RESID 24 (V): CA 60.900 60.900 59.773 1.127 RESID 24 (V): CB 35.100 35.100 34.722 0.378 RESID 24 (V): H 8.210 8.210 7.850 0.360 RESID 25 (T): N 124.200 124.200 122.747 1.453 RESID 25 (T): HA 5.310 5.310 4.822 0.488 RESID 25 (T): C 172.300 172.300 173.043 -0.743 RESID 25 (T): CA 61.800 61.800 61.313 0.487 RESID 25 (T): CB 71.600 71.600 71.073 0.527 RESID 25 (T): H 9.170 9.170 8.563 0.607 RESID 26 (I): N 122.500 122.500 124.130 -1.630 RESID 26 (I): HA 5.270 5.270 5.092 0.178 RESID 26 (I): C 172.200 172.200 174.408 -2.208 RESID 26 (I): CA 57.700 57.700 58.063 -0.363 RESID 26 (I): CB 42.300 42.300 40.375 1.925 RESID 26 (I): H 8.910 8.910 8.891 0.019 RESID 27 (Y): N 129.400 129.400 122.127 7.273 RESID 27 (Y): HA 5.180 5.180 5.217 -0.037 RESID 27 (Y): CA 58.500 58.500 56.716 1.784 RESID 27 (Y): CB 37.100 37.100 40.049 -2.949 RESID 27 (Y): H 9.090 9.090 9.221 -0.131 RESID 29 (N): CB 42.700 42.700 38.445 4.255 RESID 30 (P): HA 4.850 4.850 4.383 0.467 RESID 30 (P): C 177.000 177.000 175.758 1.242 RESID 30 (P): CA 64.200 64.200 63.029 1.171 RESID 30 (P): CB 32.700 32.700 30.247 2.453 RESID 31 (V): N 112.100 112.100 122.655 -10.555 RESID 31 (V): HA 4.160 4.160 4.159 0.001 RESID 31 (V): C 175.000 175.000 175.592 -0.592 RESID 31 (V): CA 62.000 62.000 60.854 1.146 RESID 31 (V): CB 31.500 31.500 33.748 -2.248 RESID 31 (V): H 7.290 7.290 8.229 -0.939 RESID 32 (C): N 126.100 126.100 126.064 0.036 RESID 32 (C): HA 4.360 4.360 4.061 0.299 RESID 32 (C): CA 59.300 59.300 61.441 -2.142 RESID 32 (C): CB 31.200 31.200 28.101 3.099 RESID 32 (C): H 7.780 7.780 8.993 -1.213 RESID 33 (G): C 177.400 177.400 175.817 1.583 RESID 33 (G): CA 47.700 47.700 46.871 0.829 RESID 34 (T): N 123.700 123.700 119.545 4.155 RESID 34 (T): HA 4.250 4.250 4.054 0.196 RESID 34 (T): C 175.600 175.600 176.032 -0.432 RESID 34 (T): CA 67.600 67.600 67.090 0.510 RESID 34 (T): CB 68.700 68.700 68.753 -0.053 RESID 34 (T): H 9.110 9.110 8.071 1.039 RESID 35 (S): N 123.600 123.600 116.857 6.743 RESID 35 (S): C 177.900 177.900 176.610 1.290 RESID 35 (S): CA 63.800 63.800 61.405 2.395 RESID 35 (S): CB 63.800 63.800 62.907 0.893 RESID 35 (S): H 9.530 9.530 8.218 1.312 RESID 36 (R): N 113.400 113.400 120.070 -6.670 RESID 36 (R): HA 4.000 4.000 4.105 -0.105 RESID 36 (R): C 179.200 179.200 178.436 0.764 RESID 36 (R): CA 61.300 61.300 58.490 2.810 RESID 36 (R): CB 31.300 31.300 29.761 1.539 RESID 36 (R): H 8.740 8.740 7.969 0.771 RESID 37 (K): N 121.900 121.900 120.924 0.976 RESID 37 (K): HA 4.140 4.140 4.106 0.034 RESID 37 (K): C 179.400 179.400 179.081 0.319 RESID 37 (K): CA 59.700 59.700 59.671 0.029 RESID 37 (K): CB 32.600 32.600 32.379 0.221 RESID 37 (K): H 7.980 7.980 8.084 -0.104 RESID 38 (V): N 120.900 120.900 117.708 3.192 RESID 38 (V): HA 3.620 3.620 3.664 -0.044 RESID 38 (V): C 177.300 177.300 177.720 -0.420 RESID 38 (V): CA 67.300 67.300 66.478 0.822 RESID 38 (V): CB 31.900 31.900 31.036 0.864 RESID 38 (V): H 8.670 8.670 8.090 0.580 RESID 39 (L): N 120.200 120.200 120.971 -0.771 RESID 39 (L): C 178.300 178.300 179.436 -1.136 RESID 39 (L): CA 58.600 58.600 57.669 0.931 RESID 39 (L): CB 41.600 41.600 41.222 0.378 RESID 39 (L): H 8.300 8.300 8.384 -0.084 RESID 40 (G): N 103.600 103.600 107.974 -4.374 RESID 40 (G): C 176.600 176.600 176.415 0.185 RESID 40 (G): CA 47.400 47.400 47.196 0.204 RESID 40 (G): H 8.050 8.050 8.366 -0.316 RESID 41 (M): N 122.300 122.300 121.921 0.379 RESID 41 (M): HA 4.030 4.030 4.375 -0.345 RESID 41 (M): C 179.200 179.200 179.230 -0.030 RESID 41 (M): CA 59.900 59.900 57.853 2.047 RESID 41 (M): CB 33.600 33.600 32.001 1.599 RESID 41 (M): H 8.310 8.310 7.930 0.380 RESID 42 (I): N 120.600 120.600 119.852 0.748 RESID 42 (I): HA 3.540 3.540 3.571 -0.031 RESID 42 (I): C 177.600 177.600 178.135 -0.535 RESID 42 (I): CA 66.200 66.200 65.460 0.740 RESID 42 (I): CB 39.100 39.100 37.371 1.729 RESID 42 (I): H 8.260 8.260 8.242 0.018 RESID 43 (R): N 117.200 117.200 119.112 -1.912 RESID 43 (R): C 182.100 182.100 179.091 3.009 RESID 43 (R): CA 59.100 59.100 59.358 -0.258 RESID 43 (R): CB 29.400 29.400 30.124 -0.724 RESID 43 (R): H 7.810 7.810 8.271 -0.461 RESID 44 (E): N 122.200 122.200 119.143 3.057 RESID 44 (E): HA 4.050 4.050 4.110 -0.060 RESID 44 (E): C 177.600 177.600 178.381 -0.781 RESID 44 (E): CA 59.100 59.100 58.615 0.485 RESID 44 (E): CB 29.500 29.500 29.585 -0.085 RESID 44 (E): H 8.670 8.670 7.928 0.742 RESID 45 (A): N 120.400 120.400 120.100 0.300 RESID 45 (A): HA 4.420 4.420 4.266 0.154 RESID 45 (A): C 177.300 177.300 177.980 -0.680 RESID 45 (A): CA 52.500 52.500 52.636 -0.136 RESID 45 (A): CB 18.400 18.400 19.565 -1.165 RESID 45 (A): H 7.430 7.430 7.846 -0.416 RESID 46 (G): N 106.000 106.000 106.324 -0.324 RESID 46 (G): C 173.800 173.800 173.683 0.117 RESID 46 (G): CA 45.300 45.300 44.749 0.551 RESID 46 (G): H 8.080 8.080 7.766 0.314 RESID 47 (I): N 121.500 121.500 119.586 1.914 RESID 47 (I): HA 4.100 4.100 4.485 -0.385 RESID 47 (I): C 174.100 174.100 174.419 -0.319 RESID 47 (I): CA 59.700 59.700 58.779 0.921 RESID 47 (I): CB 41.100 41.100 40.207 0.893 RESID 47 (I): H 7.180 7.180 7.668 -0.488 RESID 48 (E): N 127.000 127.000 124.749 2.251 RESID 48 (E): HA 5.200 5.200 4.755 0.445 RESID 48 (E): CA 51.300 51.300 52.916 -1.617 RESID 48 (E): CB 29.400 29.400 30.499 -1.099 RESID 48 (E): H 8.440 8.440 8.686 -0.246 RESID 49 (P): HA 4.640 4.640 4.950 -0.310 RESID 49 (P): C 175.200 175.200 176.805 -1.605 RESID 49 (P): CA 61.900 61.900 62.439 -0.539 RESID 49 (P): CB 32.700 32.700 32.649 0.051 RESID 50 (H): N 119.000 119.000 120.102 -1.102 RESID 50 (H): HA 4.700 4.700 4.712 -0.012 RESID 50 (H): C 174.200 174.200 174.718 -0.518 RESID 50 (H): CA 55.400 55.400 54.045 1.355 RESID 50 (H): CB 29.100 29.100 29.886 -0.786 RESID 50 (H): H 9.160 9.160 8.495 0.665 RESID 51 (V): N 128.400 128.400 126.786 1.614 RESID 51 (V): HA 4.240 4.240 4.244 -0.004 RESID 51 (V): C 175.600 175.600 174.751 0.849 RESID 51 (V): CA 62.200 62.200 62.559 -0.359 RESID 51 (V): CB 32.200 32.200 32.108 0.092 RESID 51 (V): H 8.760 8.760 8.671 0.089 RESID 52 (I): N 129.400 129.400 129.473 -0.073 RESID 52 (I): HA 4.220 4.220 4.307 -0.087 RESID 52 (I): C 176.500 176.500 174.469 2.031 RESID 52 (I): CA 60.300 60.300 60.223 0.077 RESID 52 (I): CB 38.200 38.200 39.571 -1.371 RESID 52 (I): H 9.000 9.000 8.490 0.510 RESID 53 (E): N 129.900 129.900 128.154 1.746 RESID 53 (E): HA 5.130 5.130 4.434 0.696 RESID 53 (E): C 174.200 174.200 175.576 -1.376 RESID 53 (E): CA 55.900 55.900 56.768 -0.868 RESID 53 (E): CB 28.300 28.300 29.227 -0.927 RESID 53 (E): H 9.180 9.180 8.666 0.514 RESID 54 (Y): N 124.200 124.200 125.605 -1.405 RESID 54 (Y): HA 5.200 5.200 4.658 0.542 RESID 54 (Y): C 174.200 174.200 174.712 -0.512 RESID 54 (Y): CA 54.100 54.100 57.708 -3.608 RESID 54 (Y): CB 38.000 38.000 40.635 -2.635 RESID 54 (Y): H 8.460 8.460 7.958 0.502 RESID 55 (M): N 121.900 121.900 121.561 0.339 RESID 55 (M): H 7.660 7.660 7.836 -0.176 RESID 56 (K): C 176.700 176.700 174.885 1.815 RESID 56 (K): CA 56.900 56.900 56.829 0.071 RESID 56 (K): CB 29.200 29.200 31.004 -1.804 RESID 57 (T): N 114.700 114.700 111.345 3.355 RESID 57 (T): HA 4.720 4.720 4.080 0.640 RESID 57 (T): CB 70.500 70.500 68.297 2.203 RESID 57 (T): H 7.940 7.940 7.637 0.303 RESID 58 (P): HA 4.700 4.700 4.388 0.312 RESID 58 (P): C 177.400 177.400 176.049 1.351 RESID 58 (P): CA 62.800 62.800 63.047 -0.247 RESID 58 (P): CB 32.600 32.600 32.633 -0.033 RESID 59 (L): N 125.300 125.300 121.608 3.692 RESID 59 (L): HA 4.580 4.580 4.733 -0.153 RESID 59 (L): CB 42.300 42.300 41.762 0.538 RESID 59 (L): H 8.760 8.760 7.952 0.808 RESID 60 (P): HA 4.510 4.510 4.639 -0.129 RESID 60 (P): C 178.400 178.400 177.686 0.714 RESID 60 (P): CA 62.100 62.100 62.101 -0.001 RESID 60 (P): CB 32.300 32.300 32.580 -0.280 RESID 61 (R): N 125.800 125.800 119.714 6.086 RESID 61 (R): HA 3.700 3.700 3.840 -0.140 RESID 61 (R): C 177.800 177.800 177.825 -0.025 RESID 61 (R): CA 60.800 60.800 59.859 0.941 RESID 61 (R): CB 30.400 30.400 29.357 1.043 RESID 61 (R): H 8.980 8.980 8.718 0.262 RESID 62 (D): N 113.300 113.300 120.360 -7.060 RESID 62 (D): HA 4.240 4.240 4.393 -0.153 RESID 62 (D): C 179.100 179.100 178.589 0.511 RESID 62 (D): CA 57.000 57.000 56.934 0.066 RESID 62 (D): CB 39.700 39.700 40.366 -0.666 RESID 62 (D): H 8.820 8.820 8.412 0.408 RESID 63 (M): N 118.800 118.800 117.557 1.243 RESID 63 (M): HA 4.460 4.460 4.237 0.223 RESID 63 (M): C 177.700 177.700 178.588 -0.888 RESID 63 (M): CA 57.200 57.200 58.814 -1.614 RESID 63 (M): CB 32.500 32.500 32.131 0.369 RESID 63 (M): H 7.340 7.340 8.029 -0.689 RESID 64 (L): N 121.000 121.000 120.540 0.460 RESID 64 (L): HA 3.960 3.960 4.078 -0.118 RESID 64 (L): C 178.000 178.000 178.698 -0.698 RESID 64 (L): CA 58.300 58.300 58.255 0.045 RESID 64 (L): CB 41.400 41.400 41.602 -0.202 RESID 64 (L): H 7.570 7.570 8.062 -0.492 RESID 65 (V): N 117.200 117.200 119.395 -2.195 RESID 65 (V): HA 3.430 3.430 3.591 -0.161 RESID 65 (V): C 178.500 178.500 178.377 0.123 RESID 65 (V): CA 67.600 67.600 66.558 1.042 RESID 65 (V): CB 32.000 32.000 30.725 1.275 RESID 65 (V): H 8.250 8.250 8.119 0.131 RESID 66 (E): N 120.200 120.200 119.812 0.388 RESID 66 (E): HA 4.340 4.340 4.085 0.255 RESID 66 (E): C 178.500 178.500 179.583 -1.083 RESID 66 (E): CA 58.700 58.700 59.180 -0.480 RESID 66 (E): CB 29.200 29.200 29.172 0.028 RESID 66 (E): H 7.510 7.510 8.047 -0.537 RESID 67 (L): N 121.100 121.100 120.417 0.683 RESID 67 (L): HA 3.990 3.990 4.222 -0.232 RESID 67 (L): C 179.400 179.400 179.265 0.135 RESID 67 (L): CA 58.400 58.400 57.489 0.911 RESID 67 (L): CB 41.800 41.800 41.512 0.288 RESID 67 (L): H 8.480 8.480 8.095 0.385 RESID 68 (L): N 118.500 118.500 118.246 0.254 RESID 68 (L): HA 3.780 3.780 4.096 -0.316 RESID 68 (L): C 179.100 179.100 178.546 0.554 RESID 68 (L): CA 58.700 58.700 58.315 0.385 RESID 68 (L): CB 41.400 41.400 41.208 0.192 RESID 68 (L): H 8.250 8.250 8.475 -0.225 RESID 69 (R): N 119.200 119.200 118.341 0.859 RESID 69 (R): HA 4.050 4.050 4.297 -0.247 RESID 69 (R): C 180.400 180.400 178.312 2.088 RESID 69 (R): CA 59.500 59.500 58.381 1.119 RESID 69 (R): CB 30.100 30.100 29.856 0.244 RESID 69 (R): H 7.950 7.950 8.160 -0.210 RESID 70 (Q): N 118.500 118.500 117.454 1.046 RESID 70 (Q): HA 4.030 4.030 4.126 -0.096 RESID 70 (Q): C 179.900 179.900 177.922 1.978 RESID 70 (Q): CA 58.900 58.900 57.722 1.178 RESID 70 (Q): CB 29.400 29.400 28.792 0.608 RESID 70 (Q): H 8.450 8.450 7.727 0.723 RESID 71 (M): N 117.500 117.500 118.412 -0.912 RESID 71 (M): HA 4.140 4.140 4.144 -0.004 RESID 71 (M): C 175.200 175.200 176.341 -1.141 RESID 71 (M): CA 58.200 58.200 57.963 0.237 RESID 71 (M): CB 36.200 36.200 33.171 3.029 RESID 71 (M): H 8.380 8.380 7.823 0.557 RESID 72 (A): N 120.400 120.400 118.103 2.297 RESID 72 (A): HA 4.030 4.030 4.456 -0.426 RESID 72 (A): C 176.600 176.600 176.906 -0.306 RESID 72 (A): CA 52.800 52.800 52.203 0.598 RESID 72 (A): CB 16.500 16.500 21.386 -4.886 RESID 72 (A): H 8.100 8.100 7.583 0.517 RESID 73 (I): N 108.600 108.600 116.928 -8.328 RESID 73 (I): C 174.700 174.700 175.021 -0.321 RESID 73 (I): CA 58.900 58.900 59.007 -0.107 RESID 73 (I): CB 41.600 41.600 39.087 2.513 RESID 73 (I): H 7.240 7.240 7.735 -0.495 RESID 74 (S): N 116.500 116.500 117.761 -1.261 RESID 74 (S): HA 4.780 4.780 4.516 0.264 RESID 74 (S): CA 55.900 55.900 58.417 -2.517 RESID 74 (S): CB 63.500 63.500 63.011 0.489 RESID 74 (S): H 8.290 8.290 8.527 -0.237 RESID 75 (P): HA 4.760 4.760 4.328 0.432 RESID 75 (P): C 178.200 178.200 178.177 0.023 RESID 75 (P): CA 65.600 65.600 64.262 1.338 RESID 75 (P): CB 32.100 32.100 31.935 0.165 RESID 76 (R): N 114.400 114.400 119.685 -5.285 RESID 76 (R): C 178.100 178.100 175.711 2.389 RESID 76 (R): CA 60.000 60.000 58.472 1.528 RESID 76 (R): CB 29.400 29.400 30.109 -0.709 RESID 76 (R): H 8.340 8.340 8.395 -0.055 RESID 77 (A): N 119.400 119.400 119.339 0.061 RESID 77 (A): HA 4.230 4.230 4.499 -0.269 RESID 77 (A): C 178.100 178.100 176.752 1.348 RESID 77 (A): CA 53.800 53.800 51.284 2.516 RESID 77 (A): CB 18.600 18.600 18.963 -0.363 RESID 77 (A): H 7.720 7.720 7.653 0.067 RESID 78 (L): N 119.400 119.400 120.097 -0.697 RESID 78 (L): HA 4.380 4.380 4.464 -0.084 RESID 78 (L): C 174.800 174.800 176.283 -1.483 RESID 78 (L): CA 52.900 52.900 55.251 -2.351 RESID 78 (L): CB 44.100 44.100 43.573 0.527 RESID 78 (L): H 7.610 7.610 7.654 -0.044 RESID 79 (L): N 118.700 118.700 120.625 -1.925 RESID 79 (L): HA 4.650 4.650 4.038 0.612 RESID 79 (L): C 178.900 178.900 176.750 2.150 RESID 79 (L): CA 55.100 55.100 54.669 0.431 RESID 79 (L): CB 44.600 44.600 39.656 4.944 RESID 79 (L): H 7.220 7.220 7.889 -0.669 RESID 80 (R): N 124.000 124.000 123.906 0.094 RESID 80 (R): HA 4.220 4.220 4.143 0.077 RESID 80 (R): C 174.800 174.800 176.993 -2.193 RESID 80 (R): CA 56.200 56.200 56.568 -0.368 RESID 80 (R): CB 30.700 30.700 30.763 -0.063 RESID 80 (R): H 8.780 8.780 7.934 0.846 RESID 81 (A): N 124.400 124.400 122.243 2.157 RESID 81 (A): HA 2.490 2.490 4.206 -1.716 RESID 81 (A): C 177.600 177.600 178.631 -1.031 RESID 81 (A): CA 52.700 52.700 54.763 -2.063 RESID 81 (A): CB 18.600 18.600 18.968 -0.368 RESID 81 (A): H 7.420 7.420 8.670 -1.250 RESID 82 (K): N 114.500 114.500 117.015 -2.515 RESID 82 (K): HA 4.250 4.250 4.032 0.218 RESID 82 (K): C 177.700 177.700 178.360 -0.660 RESID 82 (K): CA 55.800 55.800 58.178 -2.378 RESID 82 (K): CB 31.400 31.400 32.033 -0.633 RESID 82 (K): H 8.190 8.190 8.437 -0.247 RESID 83 (E): N 118.700 118.700 119.298 -0.598 RESID 83 (E): HA 4.200 4.200 4.385 -0.185 RESID 83 (E): CA 55.800 55.800 54.886 0.914 RESID 83 (E): CB 29.300 29.300 27.087 2.213 RESID 83 (E): H 7.120 7.120 7.742 -0.623 RESID 84 (A): HA 4.210 4.210 3.907 0.303 RESID 84 (A): C 180.900 180.900 179.101 1.799 RESID 84 (A): CA 55.700 55.700 55.783 -0.083 RESID 84 (A): CB 17.800 17.800 18.683 -0.883 RESID 85 (R): N 115.800 115.800 118.657 -2.857 RESID 85 (R): HA 4.060 4.060 3.974 0.086 RESID 85 (R): C 178.200 178.200 178.363 -0.163 RESID 85 (R): CA 56.900 56.900 58.684 -1.784 RESID 85 (R): CB 29.900 29.900 29.459 0.441 RESID 85 (R): H 9.280 9.280 8.224 1.056 RESID 86 (Y): N 118.300 118.300 120.017 -1.717 RESID 86 (Y): HA 3.840 3.840 4.072 -0.232 RESID 86 (Y): C 176.500 176.500 176.844 -0.344 RESID 86 (Y): CA 61.200 61.200 61.658 -0.459 RESID 86 (Y): CB 38.200 38.200 37.752 0.448 RESID 86 (Y): H 7.270 7.270 8.794 -1.524 RESID 87 (A): N 120.500 120.500 119.956 0.544 RESID 87 (A): HA 4.340 4.340 3.545 0.795 RESID 87 (A): C 181.900 181.900 179.713 2.187 RESID 87 (A): CA 54.400 54.400 54.279 0.121 RESID 87 (A): CB 18.400 18.400 17.957 0.443 RESID 87 (A): H 7.110 7.110 7.657 -0.547 RESID 88 (E): N 119.500 119.500 118.622 0.878 RESID 88 (E): HA 3.980 3.980 4.039 -0.059 RESID 88 (E): C 178.800 178.800 178.613 0.187 RESID 88 (E): CA 59.300 59.300 58.641 0.659 RESID 88 (E): CB 30.500 30.500 29.665 0.835 RESID 88 (E): H 8.240 8.240 7.757 0.483 RESID 89 (L): N 115.100 115.100 117.250 -2.150 RESID 89 (L): HA 4.280 4.280 4.243 0.037 RESID 89 (L): C 176.900 176.900 177.322 -0.422 RESID 89 (L): CA 54.500 54.500 55.438 -0.938 RESID 89 (L): CB 42.800 42.800 42.381 0.419 RESID 89 (L): H 7.430 7.430 7.931 -0.501 RESID 90 (G): N 108.200 108.200 106.148 2.052 RESID 90 (G): C 176.900 176.900 175.701 1.199 RESID 90 (G): CA 47.000 47.000 45.541 1.459 RESID 90 (G): H 7.690 7.690 7.460 0.230 RESID 91 (L): N 113.000 113.000 120.276 -7.276 RESID 91 (L): HA 3.770 3.770 4.035 -0.265 RESID 91 (L): CA 55.700 55.700 56.696 -0.996 RESID 91 (L): CB 39.300 39.300 40.734 -1.434 RESID 91 (L): H 7.000 7.000 7.467 -0.467 RESID 92 (D): N 117.000 117.000 116.629 0.371 RESID 92 (D): HA 4.440 4.440 4.537 -0.097 RESID 92 (D): C 175.400 175.400 175.867 -0.467 RESID 92 (D): CA 54.800 54.800 55.053 -0.253 RESID 92 (D): CB 40.700 40.700 40.820 -0.120 RESID 92 (D): H 8.510 8.510 7.843 0.667 RESID 93 (D): N 120.600 120.600 120.731 -0.131 RESID 93 (D): HA 4.580 4.580 4.510 0.070 RESID 93 (D): C 176.000 176.000 176.639 -0.639 RESID 93 (D): CA 52.100 52.100 54.463 -2.363 RESID 93 (D): CB 41.500 41.500 40.960 0.540 RESID 93 (D): H 7.000 7.000 7.511 -0.511 RESID 94 (P): HA 4.300 4.300 4.342 -0.042 RESID 94 (P): C 178.100 178.100 176.236 1.864 RESID 94 (P): CA 63.800 63.800 64.359 -0.559 RESID 94 (P): CB 32.200 32.200 31.944 0.256 RESID 95 (A): N 121.900 121.900 119.732 2.168 RESID 95 (A): HA 4.270 4.270 4.495 -0.225 RESID 95 (A): C 178.400 178.400 177.148 1.252 RESID 95 (A): CA 52.500 52.500 51.249 1.251 RESID 95 (A): CB 19.200 19.200 18.948 0.252 RESID 95 (A): H 8.610 8.610 7.790 0.820 RESID 96 (L): N 117.600 117.600 118.691 -1.091 RESID 96 (L): HA 4.170 4.170 4.292 -0.122 RESID 96 (L): C 177.600 177.600 176.300 1.300 RESID 96 (L): CA 55.500 55.500 55.142 0.358 RESID 96 (L): CB 42.400 42.400 42.050 0.350 RESID 96 (L): H 7.010 7.010 7.379 -0.369 RESID 97 (S): N 119.200 119.200 114.177 5.023 RESID 97 (S): HA 4.360 4.360 4.748 -0.388 RESID 97 (S): C 174.400 174.400 174.823 -0.423 RESID 97 (S): CA 57.300 57.300 57.708 -0.408 RESID 97 (S): CB 64.900 64.900 65.981 -1.081 RESID 97 (S): H 8.620 8.620 8.125 0.495 RESID 98 (D): N 122.000 122.000 126.030 -4.030 RESID 98 (D): HA 4.270 4.270 4.310 -0.040 RESID 98 (D): C 178.100 178.100 177.875 0.225 RESID 98 (D): CA 57.800 57.800 58.130 -0.330 RESID 98 (D): CB 40.100 40.100 40.855 -0.756 RESID 98 (D): H 9.050 9.050 9.025 0.025 RESID 99 (E): N 116.100 116.100 120.381 -4.281 RESID 99 (E): HA 3.790 3.790 4.140 -0.350 RESID 99 (E): C 176.800 176.800 178.818 -2.018 RESID 99 (E): CA 59.900 59.900 59.529 0.371 RESID 99 (E): CB 29.200 29.200 29.471 -0.271 RESID 99 (E): H 8.250 8.250 8.446 -0.196 RESID 100 (V): N 118.000 118.000 117.521 0.479 RESID 100 (V): HA 3.810 3.810 3.774 0.036 RESID 100 (V): C 179.200 179.200 177.843 1.357 RESID 100 (V): CA 65.600 65.600 65.459 0.141 RESID 100 (V): CB 31.400 31.400 31.218 0.182 RESID 100 (V): H 7.290 7.290 7.985 -0.695 RESID 101 (L): N 120.100 120.100 120.430 -0.330 RESID 101 (L): HA 3.950 3.950 4.027 -0.077 RESID 101 (L): CA 58.100 58.100 57.996 0.104 RESID 101 (L): CB 41.500 41.500 40.912 0.588 RESID 101 (L): H 7.610 7.610 7.904 -0.294 RESID 102 (I): N 118.900 118.900 119.755 -0.855 RESID 102 (I): HA 3.420 3.420 3.555 -0.135 RESID 102 (I): C 177.700 177.700 177.802 -0.102 RESID 102 (I): CA 66.400 66.400 66.242 0.159 RESID 102 (I): CB 38.500 38.500 37.678 0.822 RESID 102 (I): H 8.260 8.260 8.216 0.044 RESID 103 (D): N 118.000 118.000 120.051 -2.051 RESID 103 (D): HA 4.320 4.320 4.233 0.087 RESID 103 (D): C 179.400 179.400 178.534 0.866 RESID 103 (D): CA 57.800 57.800 57.893 -0.093 RESID 103 (D): CB 40.100 40.100 41.002 -0.902 RESID 103 (D): H 8.080 8.080 8.332 -0.252 RESID 104 (A): N 121.500 121.500 122.007 -0.507 RESID 104 (A): HA 4.070 4.070 4.134 -0.064 RESID 104 (A): C 179.900 179.900 179.630 0.270 RESID 104 (A): CA 55.400 55.400 54.816 0.584 RESID 104 (A): CB 17.700 17.700 18.408 -0.708 RESID 104 (A): H 8.210 8.210 8.031 0.179 RESID 105 (M): N 115.800 115.800 119.201 -3.401 RESID 105 (M): HA 3.940 3.940 4.127 -0.187 RESID 105 (M): C 176.700 176.700 178.420 -1.720 RESID 105 (M): CA 59.500 59.500 58.934 0.566 RESID 105 (M): CB 35.400 35.400 32.965 2.435 RESID 105 (M): H 7.520 7.520 7.729 -0.209 RESID 106 (I): N 118.100 118.100 115.892 2.208 RESID 106 (I): HA 4.020 4.020 3.862 0.158 RESID 106 (I): C 178.200 178.200 177.781 0.419 RESID 106 (I): CA 62.000 62.000 63.344 -1.344 RESID 106 (I): CB 36.700 36.700 36.605 0.095 RESID 106 (I): H 7.730 7.730 8.601 -0.871 RESID 107 (S): N 112.400 112.400 113.321 -0.921 RESID 107 (S): HA 4.340 4.340 4.391 -0.051 RESID 107 (S): C 174.800 174.800 174.908 -0.108 RESID 107 (S): CA 60.400 60.400 59.371 1.029 RESID 107 (S): CB 64.000 64.000 64.550 -0.550 RESID 107 (S): H 8.160 8.160 7.605 0.555 RESID 108 (N): N 116.400 116.400 119.976 -3.576 RESID 108 (N): HA 5.290 5.290 5.075 0.215 RESID 108 (N): CA 51.100 51.100 52.017 -0.917 RESID 108 (N): CB 40.200 40.200 39.050 1.150 RESID 108 (N): H 7.700 7.700 7.879 -0.179 RESID 109 (P): HA 4.770 4.770 4.391 0.379 RESID 109 (P): CA 65.800 65.800 65.008 0.792 RESID 109 (P): CB 32.200 32.200 31.619 0.581 RESID 110 (V): N 119.100 119.100 113.596 5.504 RESID 110 (V): HA 4.050 4.050 3.935 0.115 RESID 110 (V): C 175.200 175.200 176.475 -1.275 RESID 110 (V): CA 64.600 64.600 64.279 0.321 RESID 110 (V): CB 31.200 31.200 30.906 0.294 RESID 110 (V): H 8.280 8.280 7.579 0.701 RESID 111 (L): N 115.200 115.200 114.251 0.949 RESID 111 (L): CA 55.400 55.400 54.767 0.633 RESID 111 (L): CB 44.200 44.200 42.289 1.911 RESID 111 (L): H 8.420 8.420 7.294 1.126 RESID 112 (M): N 118.900 118.900 118.200 0.700 RESID 112 (M): HA 4.060 4.060 4.232 -0.172 RESID 112 (M): CA 56.500 56.500 56.739 -0.239 RESID 112 (M): CB 35.600 35.600 31.441 4.159 RESID 112 (M): H 7.940 7.940 7.709 0.231 RESID 113 (N): N 125.800 125.800 120.278 5.522 RESID 113 (N): HA 4.640 4.640 4.673 -0.033 RESID 113 (N): C 170.700 170.700 176.118 -5.418 RESID 113 (N): CA 52.200 52.200 53.045 -0.845 RESID 113 (N): CB 36.900 36.900 39.094 -2.194 RESID 113 (N): H 9.140 9.140 8.316 0.824 RESID 114 (R): N 113.200 113.200 120.700 -7.500 RESID 114 (R): CA 53.800 53.800 59.056 -5.256 RESID 114 (R): CB 30.800 30.800 28.822 1.978 RESID 114 (R): H 7.970 7.970 8.286 -0.316 RESID 115 (P): HA 4.820 4.820 4.323 0.497 RESID 115 (P): C 175.400 175.400 175.895 -0.495 RESID 115 (P): CA 62.600 62.600 62.535 0.065 RESID 115 (P): CB 33.400 33.400 30.769 2.631 RESID 116 (V): N 124.500 124.500 125.662 -1.162 RESID 116 (V): HA 5.080 5.080 4.423 0.657 RESID 116 (V): C 174.500 174.500 174.002 0.498 RESID 116 (V): CA 62.500 62.500 61.292 1.208 RESID 116 (V): CB 33.000 33.000 35.778 -2.778 RESID 116 (V): H 7.840 7.840 8.840 -1.000 RESID 117 (V): N 128.000 128.000 126.935 1.065 RESID 117 (V): HA 4.780 4.780 4.804 -0.024 RESID 117 (V): CA 61.000 61.000 59.659 1.341 RESID 117 (V): CB 34.800 34.800 34.765 0.035 RESID 117 (V): H 8.670 8.670 9.166 -0.496 RESID 118 (V): N 125.700 125.700 129.156 -3.456 RESID 118 (V): C 175.700 175.700 174.721 0.979 RESID 118 (V): CA 61.200 61.200 60.519 0.681 RESID 118 (V): CB 35.000 35.000 32.201 2.799 RESID 118 (V): H 9.110 9.110 9.241 -0.131 RESID 119 (T): N 118.500 118.500 118.713 -0.213 RESID 119 (T): HA 5.490 5.490 5.075 0.415 RESID 119 (T): CA 58.800 58.800 58.037 0.763 RESID 119 (T): CB 69.800 69.800 70.624 -0.824 RESID 119 (T): H 9.370 9.370 8.814 0.556 RESID 120 (P): HA 4.480 4.480 4.436 0.044 RESID 120 (P): C 177.800 177.800 176.836 0.964 RESID 120 (P): CA 65.100 65.100 64.548 0.552 RESID 120 (P): CB 32.300 32.300 31.698 0.602 RESID 121 (K): N 113.600 113.600 116.900 -3.300 RESID 121 (K): HA 4.260 4.260 4.498 -0.238 RESID 121 (K): C 176.400 176.400 176.188 0.212 RESID 121 (K): CA 57.200 57.200 55.795 1.405 RESID 121 (K): CB 33.800 33.800 33.803 -0.003 RESID 121 (K): H 8.360 8.360 8.041 0.319 RESID 122 (G): N 108.400 108.400 108.236 0.164 RESID 122 (G): C 169.500 169.500 171.631 -2.131 RESID 122 (G): CA 45.100 45.100 45.109 -0.009 RESID 122 (G): H 7.900 7.900 7.504 0.396 RESID 123 (V): N 117.100 117.100 116.024 1.076 RESID 123 (V): HA 5.460 5.460 5.230 0.230 RESID 123 (V): C 176.100 176.100 174.924 1.176 RESID 123 (V): CA 60.000 60.000 59.393 0.607 RESID 123 (V): CB 34.800 34.800 35.084 -0.284 RESID 123 (V): H 8.080 8.080 8.389 -0.309 RESID 124 (R): N 122.300 122.300 123.247 -0.947 RESID 124 (R): HA 4.660 4.660 4.613 0.047 RESID 124 (R): C 174.800 174.800 174.138 0.662 RESID 124 (R): CA 54.400 54.400 54.145 0.256 RESID 124 (R): CB 35.900 35.900 34.559 1.341 RESID 124 (R): H 8.510 8.510 8.859 -0.349 RESID 125 (L): N 125.500 125.500 121.866 3.634 RESID 125 (L): HA 4.600 4.600 4.419 0.181 RESID 125 (L): C 176.500 176.500 178.390 -1.890 RESID 125 (L): CA 54.700 54.700 55.382 -0.682 RESID 125 (L): CB 40.900 40.900 42.499 -1.599 RESID 125 (L): H 8.860 8.860 8.673 0.187 RESID 126 (C): N 129.700 129.700 123.533 6.167 RESID 126 (C): HA 4.490 4.490 4.168 0.322 RESID 126 (C): C 172.000 172.000 174.687 -2.687 RESID 126 (C): CA 59.900 59.900 59.824 0.076 RESID 126 (C): CB 27.300 27.300 27.641 -0.341 RESID 126 (C): H 8.540 8.540 8.547 -0.007 RESID 127 (R): N 117.500 117.500 118.867 -1.367 RESID 127 (R): HA 4.190 4.190 4.665 -0.475 RESID 127 (R): CA 53.200 53.200 53.361 -0.161 RESID 127 (R): CB 33.400 33.400 32.458 0.942 RESID 127 (R): H 6.930 6.930 7.101 -0.171 RESID 128 (P): C 177.100 177.100 176.975 0.125 RESID 128 (P): CA 63.200 63.200 62.536 0.664 RESID 128 (P): CB 35.300 35.300 32.573 2.727 RESID 129 (A): N 124.000 124.000 120.427 3.573 RESID 129 (A): HA 3.850 3.850 4.058 -0.208 RESID 129 (A): C 177.700 177.700 179.710 -2.010 RESID 129 (A): CA 55.200 55.200 54.649 0.551 RESID 129 (A): CB 19.900 19.900 18.922 0.979 RESID 129 (A): H 9.320 9.320 8.499 0.821 RESID 130 (E): N 111.600 111.600 116.751 -5.151 RESID 130 (E): HA 3.840 3.840 4.052 -0.212 RESID 130 (E): C 178.200 178.200 177.782 0.418 RESID 130 (E): CA 60.500 60.500 59.506 0.994 RESID 130 (E): CB 28.100 28.100 29.580 -1.480 RESID 130 (E): H 9.490 9.490 8.563 0.927 RESID 131 (T): N 116.100 116.100 114.072 2.028 RESID 131 (T): HA 4.040 4.040 4.110 -0.070 RESID 131 (T): C 175.800 175.800 176.371 -0.571 RESID 131 (T): CA 65.600 65.600 65.379 0.221 RESID 131 (T): CB 69.800 69.800 68.535 1.265 RESID 131 (T): H 7.940 7.940 7.770 0.170 RESID 132 (V): N 119.200 119.200 122.162 -2.962 RESID 132 (V): HA 3.880 3.880 3.727 0.153 RESID 132 (V): C 176.500 176.500 177.057 -0.557 RESID 132 (V): CA 64.100 64.100 66.413 -2.313 RESID 132 (V): CB 32.400 32.400 31.875 0.525 RESID 132 (V): H 8.130 8.130 7.674 0.456 RESID 133 (Q): N 118.500 118.500 118.492 0.008 RESID 133 (Q): HA 3.850 3.850 4.104 -0.254 RESID 133 (Q): C 178.500 178.500 177.533 0.967 RESID 133 (Q): CA 58.800 58.800 58.548 0.252 RESID 133 (Q): CB 28.000 28.000 28.258 -0.258 RESID 133 (Q): H 7.690 7.690 8.133 -0.443 RESID 134 (E): N 115.200 115.200 119.349 -4.149 RESID 134 (E): HA 4.140 4.140 4.209 -0.069 RESID 134 (E): C 177.000 177.000 178.010 -1.010 RESID 134 (E): CA 57.800 57.800 57.535 0.265 RESID 134 (E): CB 29.900 29.900 30.019 -0.119 RESID 134 (E): H 7.620 7.620 7.802 -0.182 RESID 135 (L): N 115.600 115.600 120.001 -4.401 RESID 135 (L): HA 4.220 4.220 4.255 -0.035 RESID 135 (L): C 176.100 176.100 177.393 -1.293 RESID 135 (L): CA 53.800 53.800 56.315 -2.515 RESID 135 (L): CB 43.300 43.300 42.875 0.425 RESID 135 (L): H 7.740 7.740 7.705 0.035 N HA C CA CB H RESID 10 (G): -1.633 ----- 1.822 0.255 ----- -0.508 RESID 11 (T): -1.947 -0.427 ----- 0.742 -0.098 -0.392 RESID 12 (L): 1.320 -0.806 2.357 1.081 -1.276 -0.283 RESID 13 (E): 2.427 -0.282 0.628 2.164 -1.872 0.194 RESID 14 (A): 1.423 -0.016 1.128 0.744 -0.031 0.127 RESID 15 (Q): -0.587 0.144 1.450 -0.950 1.108 0.064 RESID 16 (T): -3.310 -0.047 0.929 1.161 -0.521 0.116 RESID 17 (Q): 0.531 ----- 0.482 -0.891 1.514 -0.126 RESID 18 (G): -2.782 ----- ----- 0.206 ----- 0.130 RESID 19 (P): ----- -0.039 0.717 1.169 -0.039 ----- RESID 20 (G): 2.548 ----- -0.313 0.386 ----- 0.320 RESID 21 (S): -1.800 -0.082 0.329 0.631 0.408 -0.222 RESID 22 (M): 2.045 -0.235 -0.045 0.578 -0.802 0.898 RESID 23 (D): 2.274 -0.127 ----- 0.799 0.985 -0.199 RESID 24 (V): 7.105 -0.113 0.496 1.127 0.378 0.360 RESID 25 (T): 1.453 0.488 -0.743 0.487 0.527 0.607 RESID 26 (I): -1.630 0.178 -2.208 -0.363 1.925 0.019 RESID 27 (Y): 7.273 -0.037 ----- 1.784 -2.949 -0.131 RESID 29 (N): ----- ----- ----- ----- 4.255 ----- RESID 30 (P): ----- 0.467 1.242 1.171 2.453 ----- RESID 31 (V): -10.555 0.001 -0.592 1.146 -2.248 -0.939 RESID 32 (C): 0.036 0.299 ----- -2.142 3.099 -1.213 RESID 33 (G): ----- ----- 1.583 0.829 ----- ----- RESID 34 (T): 4.155 0.196 -0.432 0.510 -0.053 1.039 RESID 35 (S): 6.743 ----- 1.290 2.395 0.893 1.312 RESID 36 (R): -6.670 -0.105 0.764 2.810 1.539 0.771 RESID 37 (K): 0.976 0.034 0.319 0.029 0.221 -0.104 RESID 38 (V): 3.192 -0.044 -0.420 0.822 0.864 0.580 RESID 39 (L): -0.771 ----- -1.136 0.931 0.378 -0.084 RESID 40 (G): -4.374 ----- 0.185 0.204 ----- -0.316 RESID 41 (M): 0.379 -0.345 -0.030 2.047 1.599 0.380 RESID 42 (I): 0.748 -0.031 -0.535 0.740 1.729 0.018 RESID 43 (R): -1.912 ----- 3.009 -0.258 -0.724 -0.461 RESID 44 (E): 3.057 -0.060 -0.781 0.485 -0.085 0.742 RESID 45 (A): 0.300 0.154 -0.680 -0.136 -1.165 -0.416 RESID 46 (G): -0.324 ----- 0.117 0.551 ----- 0.314 RESID 47 (I): 1.914 -0.385 -0.319 0.921 0.893 -0.488 RESID 48 (E): 2.251 0.445 ----- -1.617 -1.099 -0.246 RESID 49 (P): ----- -0.310 -1.605 -0.539 0.051 ----- RESID 50 (H): -1.102 -0.012 -0.518 1.355 -0.786 0.665 RESID 51 (V): 1.614 -0.004 0.849 -0.359 0.092 0.089 RESID 52 (I): -0.073 -0.087 2.031 0.077 -1.371 0.510 RESID 53 (E): 1.746 0.696 -1.376 -0.868 -0.927 0.514 RESID 54 (Y): -1.405 0.542 -0.512 -3.608 -2.635 0.502 RESID 55 (M): 0.339 ----- ----- ----- ----- -0.176 RESID 56 (K): ----- ----- 1.815 0.071 -1.804 ----- RESID 57 (T): 3.355 0.640 ----- ----- 2.203 0.303 RESID 58 (P): ----- 0.312 1.351 -0.247 -0.033 ----- RESID 59 (L): 3.692 -0.153 ----- ----- 0.538 0.808 RESID 60 (P): ----- -0.129 0.714 -0.001 -0.280 ----- RESID 61 (R): 6.086 -0.140 -0.025 0.941 1.043 0.262 RESID 62 (D): -7.060 -0.153 0.511 0.066 -0.666 0.408 RESID 63 (M): 1.243 0.223 -0.888 -1.614 0.369 -0.689 RESID 64 (L): 0.460 -0.118 -0.698 0.045 -0.202 -0.492 RESID 65 (V): -2.195 -0.161 0.123 1.042 1.275 0.131 RESID 66 (E): 0.388 0.255 -1.083 -0.480 0.028 -0.537 RESID 67 (L): 0.683 -0.232 0.135 0.911 0.288 0.385 RESID 68 (L): 0.254 -0.316 0.554 0.385 0.192 -0.225 RESID 69 (R): 0.859 -0.247 2.088 1.119 0.244 -0.210 RESID 70 (Q): 1.046 -0.096 1.978 1.178 0.608 0.723 RESID 71 (M): -0.912 -0.004 -1.141 0.237 3.029 0.557 RESID 72 (A): 2.297 -0.426 -0.306 0.598 -4.886 0.517 RESID 73 (I): -8.328 ----- -0.321 -0.107 2.513 -0.495 RESID 74 (S): -1.261 0.264 ----- -2.517 0.489 -0.237 RESID 75 (P): ----- 0.432 0.023 1.338 0.165 ----- RESID 76 (R): -5.285 ----- 2.389 1.528 -0.709 -0.055 RESID 77 (A): 0.061 -0.269 1.348 2.516 -0.363 0.067 RESID 78 (L): -0.697 -0.084 -1.483 -2.351 0.527 -0.044 RESID 79 (L): -1.925 0.612 2.150 0.431 4.944 -0.669 RESID 80 (R): 0.094 0.077 -2.193 -0.368 -0.063 0.846 RESID 81 (A): 2.157 -1.716 -1.031 -2.063 -0.368 -1.250 RESID 82 (K): -2.515 0.218 -0.660 -2.378 -0.633 -0.247 RESID 83 (E): -0.598 -0.185 ----- 0.914 2.213 -0.623 RESID 84 (A): ----- 0.303 1.799 -0.083 -0.883 ----- RESID 85 (R): -2.857 0.086 -0.163 -1.784 0.441 1.056 RESID 86 (Y): -1.717 -0.232 -0.344 -0.459 0.448 -1.524 RESID 87 (A): 0.544 0.795 2.187 0.121 0.443 -0.547 RESID 88 (E): 0.878 -0.059 0.187 0.659 0.835 0.483 RESID 89 (L): -2.150 0.037 -0.422 -0.938 0.419 -0.501 RESID 90 (G): 2.052 ----- 1.199 1.459 ----- 0.230 RESID 91 (L): -7.276 -0.265 ----- -0.996 -1.434 -0.467 RESID 92 (D): 0.371 -0.097 -0.467 -0.253 -0.120 0.667 RESID 93 (D): -0.131 0.070 -0.639 -2.363 0.540 -0.511 RESID 94 (P): ----- -0.042 1.864 -0.559 0.256 ----- RESID 95 (A): 2.168 -0.225 1.252 1.251 0.252 0.820 RESID 96 (L): -1.091 -0.122 1.300 0.358 0.350 -0.369 RESID 97 (S): 5.023 -0.388 -0.423 -0.408 -1.081 0.495 RESID 98 (D): -4.030 -0.040 0.225 -0.330 -0.756 0.025 RESID 99 (E): -4.281 -0.350 -2.018 0.371 -0.271 -0.196 RESID 100 (V): 0.479 0.036 1.357 0.141 0.182 -0.695 RESID 101 (L): -0.330 -0.077 ----- 0.104 0.588 -0.294 RESID 102 (I): -0.855 -0.135 -0.102 0.159 0.822 0.044 RESID 103 (D): -2.051 0.087 0.866 -0.093 -0.902 -0.252 RESID 104 (A): -0.507 -0.064 0.270 0.584 -0.708 0.179 RESID 105 (M): -3.401 -0.187 -1.720 0.566 2.435 -0.209 RESID 106 (I): 2.208 0.158 0.419 -1.344 0.095 -0.871 RESID 107 (S): -0.921 -0.051 -0.108 1.029 -0.550 0.555 RESID 108 (N): -3.576 0.215 ----- -0.917 1.150 -0.179 RESID 109 (P): ----- 0.379 ----- 0.792 0.581 ----- RESID 110 (V): 5.504 0.115 -1.275 0.321 0.294 0.701 RESID 111 (L): 0.949 ----- ----- 0.633 1.911 1.126 RESID 112 (M): 0.700 -0.172 ----- -0.239 4.159 0.231 RESID 113 (N): 5.522 -0.033 -5.418 -0.845 -2.194 0.824 RESID 114 (R): -7.500 ----- ----- -5.256 1.978 -0.316 RESID 115 (P): ----- 0.497 -0.495 0.065 2.631 ----- RESID 116 (V): -1.162 0.657 0.498 1.208 -2.778 -1.000 RESID 117 (V): 1.065 -0.024 ----- 1.341 0.035 -0.496 RESID 118 (V): -3.456 ----- 0.979 0.681 2.799 -0.131 RESID 119 (T): -0.213 0.415 ----- 0.763 -0.824 0.556 RESID 120 (P): ----- 0.044 0.964 0.552 0.602 ----- RESID 121 (K): -3.300 -0.238 0.212 1.405 -0.003 0.319 RESID 122 (G): 0.164 ----- -2.131 -0.009 ----- 0.396 RESID 123 (V): 1.076 0.230 1.176 0.607 -0.284 -0.309 RESID 124 (R): -0.947 0.047 0.662 0.256 1.341 -0.349 RESID 125 (L): 3.634 0.181 -1.890 -0.682 -1.599 0.187 RESID 126 (C): 6.167 0.322 -2.687 0.076 -0.341 -0.007 RESID 127 (R): -1.367 -0.475 ----- -0.161 0.942 -0.171 RESID 128 (P): ----- ----- 0.125 0.664 2.727 ----- RESID 129 (A): 3.573 -0.208 -2.010 0.551 0.979 0.821 RESID 130 (E): -5.151 -0.212 0.418 0.994 -1.480 0.927 RESID 131 (T): 2.028 -0.070 -0.571 0.221 1.265 0.170 RESID 132 (V): -2.962 0.153 -0.557 -2.313 0.525 0.456 RESID 133 (Q): 0.008 -0.254 0.967 0.252 -0.258 -0.443 RESID 134 (E): -4.149 -0.069 -1.010 0.265 -0.119 -0.182 RESID 135 (L): -4.401 -0.035 -1.293 -2.515 0.425 0.035 DATA CS_STAT_INFO N RMS: 3.231 ppm Count: 110 Average Difference: 0.171 +/- 3.241 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 118 Average Difference: -0.018 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 1.318 ppm Count: 104 Average Difference: -0.101 +/- 1.321 ppm DATA CS_STAT_INFO CA RMS: 1.214 ppm Count: 122 Average Difference: -0.134 +/- 1.211 ppm DATA CS_STAT_INFO CB RMS: 1.499 ppm Count: 117 Average Difference: -0.260 +/- 1.482 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 110 Average Difference: -0.041 +/- 0.546 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 9 (M): C 176.700 176.700 174.709 1.991 RESID 9 (M): CA 55.600 55.600 54.878 0.722 RESID 9 (M): CB 32.700 32.700 36.593 -3.893 RESID 10 (G): N 109.800 109.800 109.937 -0.137 RESID 10 (G): C 174.400 174.400 172.827 1.573 RESID 10 (G): CA 45.300 45.300 44.686 0.614 RESID 10 (G): H 8.480 8.480 9.114 -0.634 RESID 11 (T): N 113.500 113.500 114.540 -1.040 RESID 11 (T): HA 4.330 4.330 4.961 -0.631 RESID 11 (T): CA 62.100 62.100 61.234 0.866 RESID 11 (T): CB 69.900 69.900 69.805 0.095 RESID 11 (T): H 8.080 8.080 8.883 -0.803 RESID 12 (L): N 123.900 123.900 121.097 2.803 RESID 12 (L): HA 4.310 4.310 5.205 -0.895 RESID 12 (L): C 177.700 177.700 174.764 2.936 RESID 12 (L): CA 55.800 55.800 53.985 1.815 RESID 12 (L): CB 42.200 42.200 43.883 -1.683 RESID 12 (L): H 8.390 8.390 8.883 -0.493 RESID 13 (E): N 121.300 121.300 119.310 1.990 RESID 13 (E): HA 4.200 4.200 5.241 -1.041 RESID 13 (E): C 176.500 176.500 174.611 1.889 RESID 13 (E): CA 57.100 57.100 55.994 1.106 RESID 13 (E): CB 29.900 29.900 30.966 -1.066 RESID 13 (E): H 8.430 8.430 9.195 -0.765 RESID 14 (A): N 124.100 124.100 122.341 1.759 RESID 14 (A): HA 4.270 4.270 5.229 -0.959 RESID 14 (A): C 177.900 177.900 175.731 2.169 RESID 14 (A): CA 52.800 52.800 51.579 1.221 RESID 14 (A): CB 19.200 19.200 21.444 -2.244 RESID 14 (A): H 8.270 8.270 8.500 -0.230 RESID 15 (Q): N 118.900 118.900 118.082 0.818 RESID 15 (Q): HA 4.240 4.240 4.714 -0.474 RESID 15 (Q): C 176.500 176.500 174.095 2.405 RESID 15 (Q): CA 55.800 55.800 55.703 0.097 RESID 15 (Q): CB 29.400 29.400 31.190 -1.790 RESID 15 (Q): H 8.360 8.360 9.178 -0.818 RESID 16 (T): N 114.900 114.900 113.674 1.226 RESID 16 (T): HA 4.360 4.360 4.827 -0.467 RESID 16 (T): C 174.600 174.600 173.749 0.851 RESID 16 (T): CA 61.900 61.900 61.378 0.522 RESID 16 (T): CB 69.800 69.800 69.964 -0.164 RESID 16 (T): H 8.190 8.190 8.204 -0.014 RESID 17 (Q): N 122.100 122.100 118.388 3.712 RESID 17 (Q): C 176.100 176.100 174.665 1.435 RESID 17 (Q): CA 55.700 55.700 54.848 0.852 RESID 17 (Q): CB 29.700 29.700 29.889 -0.189 RESID 17 (Q): H 8.440 8.440 8.373 0.067 RESID 18 (G): N 110.100 110.100 107.891 2.209 RESID 18 (G): CA 44.700 44.700 44.078 0.622 RESID 18 (G): H 8.370 8.370 8.360 0.010 RESID 19 (P): HA 4.440 4.440 4.440 0.000 RESID 19 (P): C 177.700 177.700 177.015 0.685 RESID 19 (P): CA 63.700 63.700 63.481 0.219 RESID 19 (P): CB 32.400 32.400 32.659 -0.259 RESID 20 (G): N 109.200 109.200 108.791 0.409 RESID 20 (G): C 174.400 174.400 173.865 0.535 RESID 20 (G): CA 45.400 45.400 45.086 0.314 RESID 20 (G): H 8.620 8.620 8.064 0.556 RESID 21 (S): N 115.000 115.000 118.225 -3.225 RESID 21 (S): HA 4.420 4.420 4.607 -0.187 RESID 21 (S): C 174.600 174.600 174.638 -0.038 RESID 21 (S): CA 58.600 58.600 58.042 0.558 RESID 21 (S): CB 64.100 64.100 63.004 1.096 RESID 21 (S): H 8.180 8.180 8.554 -0.374 RESID 22 (M): N 121.500 121.500 119.815 1.685 RESID 22 (M): HA 4.440 4.440 4.740 -0.300 RESID 22 (M): C 175.100 175.100 175.294 -0.194 RESID 22 (M): CA 55.600 55.600 55.019 0.581 RESID 22 (M): CB 33.600 33.600 32.414 1.186 RESID 22 (M): H 8.340 8.340 7.946 0.394 RESID 23 (D): N 123.000 123.000 123.290 -0.290 RESID 23 (D): HA 4.610 4.610 5.005 -0.395 RESID 23 (D): CA 54.800 54.800 53.785 1.015 RESID 23 (D): CB 41.700 41.700 41.672 0.028 RESID 23 (D): H 8.170 8.170 8.667 -0.497 RESID 24 (V): N 123.200 123.200 119.871 3.329 RESID 24 (V): HA 5.040 5.040 4.831 0.209 RESID 24 (V): C 174.900 174.900 174.794 0.106 RESID 24 (V): CA 60.900 60.900 61.096 -0.196 RESID 24 (V): CB 35.100 35.100 35.061 0.039 RESID 24 (V): H 8.210 8.210 8.023 0.187 RESID 25 (T): N 124.200 124.200 121.988 2.212 RESID 25 (T): HA 5.310 5.310 4.899 0.411 RESID 25 (T): C 172.300 172.300 173.247 -0.947 RESID 25 (T): CA 61.800 61.800 61.359 0.441 RESID 25 (T): CB 71.600 71.600 70.776 0.824 RESID 25 (T): H 9.170 9.170 8.832 0.338 RESID 26 (I): N 122.500 122.500 122.771 -0.271 RESID 26 (I): HA 5.270 5.270 4.966 0.304 RESID 26 (I): C 172.200 172.200 174.199 -1.999 RESID 26 (I): CA 57.700 57.700 57.847 -0.147 RESID 26 (I): CB 42.300 42.300 40.613 1.687 RESID 26 (I): H 8.910 8.910 8.770 0.140 RESID 27 (Y): N 129.400 129.400 122.402 6.998 RESID 27 (Y): HA 5.180 5.180 5.660 -0.480 RESID 27 (Y): CA 58.500 58.500 56.456 2.045 RESID 27 (Y): CB 37.100 37.100 39.987 -2.887 RESID 27 (Y): H 9.090 9.090 9.119 -0.029 RESID 29 (N): CB 42.700 42.700 39.905 2.795 RESID 30 (P): HA 4.850 4.850 4.254 0.596 RESID 30 (P): C 177.000 177.000 175.616 1.384 RESID 30 (P): CA 64.200 64.200 63.104 1.096 RESID 30 (P): CB 32.700 32.700 30.177 2.523 RESID 31 (V): N 112.100 112.100 123.676 -11.576 RESID 31 (V): HA 4.160 4.160 4.425 -0.265 RESID 31 (V): C 175.000 175.000 175.190 -0.190 RESID 31 (V): CA 62.000 62.000 60.089 1.911 RESID 31 (V): CB 31.500 31.500 34.078 -2.578 RESID 31 (V): H 7.290 7.290 8.357 -1.067 RESID 32 (C): N 126.100 126.100 126.501 -0.401 RESID 32 (C): HA 4.360 4.360 4.322 0.038 RESID 32 (C): CA 59.300 59.300 59.880 -0.581 RESID 32 (C): CB 31.200 31.200 27.563 3.637 RESID 32 (C): H 7.780 7.780 9.020 -1.240 RESID 33 (G): C 177.400 177.400 176.194 1.206 RESID 33 (G): CA 47.700 47.700 46.730 0.970 RESID 34 (T): N 123.700 123.700 120.587 3.113 RESID 34 (T): HA 4.250 4.250 3.980 0.270 RESID 34 (T): C 175.600 175.600 176.166 -0.566 RESID 34 (T): CA 67.600 67.600 66.914 0.686 RESID 34 (T): CB 68.700 68.700 68.556 0.143 RESID 34 (T): H 9.110 9.110 8.069 1.041 RESID 35 (S): N 123.600 123.600 116.825 6.775 RESID 35 (S): C 177.900 177.900 176.632 1.268 RESID 35 (S): CA 63.800 63.800 62.104 1.696 RESID 35 (S): CB 63.800 63.800 63.221 0.579 RESID 35 (S): H 9.530 9.530 8.391 1.139 RESID 36 (R): N 113.400 113.400 119.751 -6.351 RESID 36 (R): HA 4.000 4.000 4.154 -0.154 RESID 36 (R): C 179.200 179.200 178.510 0.690 RESID 36 (R): CA 61.300 61.300 58.569 2.731 RESID 36 (R): CB 31.300 31.300 29.857 1.443 RESID 36 (R): H 8.740 8.740 8.452 0.288 RESID 37 (K): N 121.900 121.900 121.069 0.831 RESID 37 (K): HA 4.140 4.140 4.151 -0.011 RESID 37 (K): C 179.400 179.400 178.891 0.509 RESID 37 (K): CA 59.700 59.700 58.841 0.859 RESID 37 (K): CB 32.600 32.600 32.097 0.503 RESID 37 (K): H 7.980 7.980 7.954 0.026 RESID 38 (V): N 120.900 120.900 116.899 4.001 RESID 38 (V): HA 3.620 3.620 3.676 -0.056 RESID 38 (V): C 177.300 177.300 177.583 -0.283 RESID 38 (V): CA 67.300 67.300 66.574 0.726 RESID 38 (V): CB 31.900 31.900 31.162 0.738 RESID 38 (V): H 8.670 8.670 8.353 0.317 RESID 39 (L): N 120.200 120.200 119.853 0.347 RESID 39 (L): C 178.300 178.300 179.425 -1.125 RESID 39 (L): CA 58.600 58.600 57.390 1.210 RESID 39 (L): CB 41.600 41.600 41.084 0.515 RESID 39 (L): H 8.300 8.300 8.393 -0.093 RESID 40 (G): N 103.600 103.600 107.991 -4.391 RESID 40 (G): C 176.600 176.600 176.322 0.278 RESID 40 (G): CA 47.400 47.400 46.929 0.471 RESID 40 (G): H 8.050 8.050 7.800 0.250 RESID 41 (M): N 122.300 122.300 121.848 0.452 RESID 41 (M): HA 4.030 4.030 4.213 -0.183 RESID 41 (M): C 179.200 179.200 179.164 0.036 RESID 41 (M): CA 59.900 59.900 58.375 1.525 RESID 41 (M): CB 33.600 33.600 32.204 1.396 RESID 41 (M): H 8.310 8.310 7.937 0.373 RESID 42 (I): N 120.600 120.600 119.398 1.202 RESID 42 (I): HA 3.540 3.540 3.592 -0.052 RESID 42 (I): C 177.600 177.600 177.632 -0.032 RESID 42 (I): CA 66.200 66.200 65.372 0.828 RESID 42 (I): CB 39.100 39.100 37.440 1.660 RESID 42 (I): H 8.260 8.260 8.285 -0.025 RESID 43 (R): N 117.200 117.200 119.577 -2.377 RESID 43 (R): C 182.100 182.100 178.513 3.587 RESID 43 (R): CA 59.100 59.100 58.897 0.203 RESID 43 (R): CB 29.400 29.400 29.702 -0.302 RESID 43 (R): H 7.810 7.810 7.976 -0.166 RESID 44 (E): N 122.200 122.200 119.836 2.364 RESID 44 (E): HA 4.050 4.050 4.150 -0.100 RESID 44 (E): C 177.600 177.600 178.171 -0.571 RESID 44 (E): CA 59.100 59.100 58.313 0.787 RESID 44 (E): CB 29.500 29.500 29.548 -0.048 RESID 44 (E): H 8.670 8.670 8.074 0.596 RESID 45 (A): N 120.400 120.400 120.824 -0.424 RESID 45 (A): HA 4.420 4.420 4.150 0.270 RESID 45 (A): C 177.300 177.300 177.978 -0.678 RESID 45 (A): CA 52.500 52.500 52.718 -0.218 RESID 45 (A): CB 18.400 18.400 19.573 -1.173 RESID 45 (A): H 7.430 7.430 7.799 -0.369 RESID 46 (G): N 106.000 106.000 106.457 -0.457 RESID 46 (G): C 173.800 173.800 173.945 -0.145 RESID 46 (G): CA 45.300 45.300 44.643 0.657 RESID 46 (G): H 8.080 8.080 7.713 0.367 RESID 47 (I): N 121.500 121.500 120.037 1.463 RESID 47 (I): HA 4.100 4.100 4.476 -0.376 RESID 47 (I): C 174.100 174.100 174.182 -0.082 RESID 47 (I): CA 59.700 59.700 58.684 1.016 RESID 47 (I): CB 41.100 41.100 40.382 0.718 RESID 47 (I): H 7.180 7.180 7.637 -0.457 RESID 48 (E): N 127.000 127.000 126.005 0.995 RESID 48 (E): HA 5.200 5.200 4.637 0.563 RESID 48 (E): CA 51.300 51.300 52.001 -0.701 RESID 48 (E): CB 29.400 29.400 30.685 -1.285 RESID 48 (E): H 8.440 8.440 8.724 -0.284 RESID 49 (P): HA 4.640 4.640 4.722 -0.082 RESID 49 (P): C 175.200 175.200 176.283 -1.083 RESID 49 (P): CA 61.900 61.900 62.384 -0.484 RESID 49 (P): CB 32.700 32.700 32.663 0.037 RESID 50 (H): N 119.000 119.000 118.603 0.397 RESID 50 (H): HA 4.700 4.700 4.704 -0.004 RESID 50 (H): C 174.200 174.200 174.740 -0.540 RESID 50 (H): CA 55.400 55.400 55.274 0.126 RESID 50 (H): CB 29.100 29.100 31.331 -2.231 RESID 50 (H): H 9.160 9.160 8.308 0.852 RESID 51 (V): N 128.400 128.400 127.468 0.932 RESID 51 (V): HA 4.240 4.240 3.969 0.271 RESID 51 (V): C 175.600 175.600 175.286 0.314 RESID 51 (V): CA 62.200 62.200 63.167 -0.967 RESID 51 (V): CB 32.200 32.200 31.462 0.738 RESID 51 (V): H 8.760 8.760 8.712 0.048 RESID 52 (I): N 129.400 129.400 129.586 -0.186 RESID 52 (I): HA 4.220 4.220 4.393 -0.173 RESID 52 (I): C 176.500 176.500 175.272 1.228 RESID 52 (I): CA 60.300 60.300 59.984 0.315 RESID 52 (I): CB 38.200 38.200 40.835 -2.635 RESID 52 (I): H 9.000 9.000 8.646 0.354 RESID 53 (E): N 129.900 129.900 127.672 2.228 RESID 53 (E): HA 5.130 5.130 4.348 0.782 RESID 53 (E): C 174.200 174.200 175.519 -1.319 RESID 53 (E): CA 55.900 55.900 56.949 -1.049 RESID 53 (E): CB 28.300 28.300 29.854 -1.554 RESID 53 (E): H 9.180 9.180 8.814 0.366 RESID 54 (Y): N 124.200 124.200 127.228 -3.028 RESID 54 (Y): HA 5.200 5.200 4.684 0.516 RESID 54 (Y): C 174.200 174.200 173.578 0.622 RESID 54 (Y): CA 54.100 54.100 57.977 -3.877 RESID 54 (Y): CB 38.000 38.000 40.293 -2.293 RESID 54 (Y): H 8.460 8.460 8.520 -0.060 RESID 55 (M): N 121.900 121.900 121.202 0.698 RESID 55 (M): H 7.660 7.660 7.915 -0.255 RESID 56 (K): C 176.700 176.700 174.935 1.765 RESID 56 (K): CA 56.900 56.900 56.981 -0.081 RESID 56 (K): CB 29.200 29.200 30.847 -1.647 RESID 57 (T): N 114.700 114.700 111.016 3.684 RESID 57 (T): HA 4.720 4.720 4.469 0.251 RESID 57 (T): CB 70.500 70.500 69.627 0.873 RESID 57 (T): H 7.940 7.940 7.887 0.053 RESID 58 (P): HA 4.700 4.700 4.514 0.186 RESID 58 (P): C 177.400 177.400 175.598 1.802 RESID 58 (P): CA 62.800 62.800 62.980 -0.180 RESID 58 (P): CB 32.600 32.600 32.816 -0.216 RESID 59 (L): N 125.300 125.300 121.727 3.573 RESID 59 (L): HA 4.580 4.580 4.805 -0.225 RESID 59 (L): CB 42.300 42.300 42.700 -0.400 RESID 59 (L): H 8.760 8.760 8.133 0.627 RESID 60 (P): HA 4.510 4.510 4.704 -0.194 RESID 60 (P): C 178.400 178.400 177.783 0.617 RESID 60 (P): CA 62.100 62.100 62.257 -0.157 RESID 60 (P): CB 32.300 32.300 32.528 -0.228 RESID 61 (R): N 125.800 125.800 121.626 4.174 RESID 61 (R): HA 3.700 3.700 3.846 -0.146 RESID 61 (R): C 177.800 177.800 177.602 0.198 RESID 61 (R): CA 60.800 60.800 59.735 1.065 RESID 61 (R): CB 30.400 30.400 29.462 0.938 RESID 61 (R): H 8.980 8.980 8.818 0.162 RESID 62 (D): N 113.300 113.300 119.908 -6.608 RESID 62 (D): HA 4.240 4.240 4.301 -0.061 RESID 62 (D): C 179.100 179.100 178.398 0.702 RESID 62 (D): CA 57.000 57.000 57.646 -0.646 RESID 62 (D): CB 39.700 39.700 40.178 -0.478 RESID 62 (D): H 8.820 8.820 8.566 0.254 RESID 63 (M): N 118.800 118.800 117.792 1.008 RESID 63 (M): HA 4.460 4.460 4.148 0.312 RESID 63 (M): C 177.700 177.700 178.726 -1.026 RESID 63 (M): CA 57.200 57.200 58.201 -1.001 RESID 63 (M): CB 32.500 32.500 31.764 0.736 RESID 63 (M): H 7.340 7.340 8.148 -0.808 RESID 64 (L): N 121.000 121.000 120.398 0.602 RESID 64 (L): HA 3.960 3.960 4.096 -0.136 RESID 64 (L): C 178.000 178.000 178.895 -0.895 RESID 64 (L): CA 58.300 58.300 58.028 0.272 RESID 64 (L): CB 41.400 41.400 41.602 -0.202 RESID 64 (L): H 7.570 7.570 8.007 -0.437 RESID 65 (V): N 117.200 117.200 120.349 -3.149 RESID 65 (V): HA 3.430 3.430 3.485 -0.055 RESID 65 (V): C 178.500 178.500 178.071 0.429 RESID 65 (V): CA 67.600 67.600 67.297 0.303 RESID 65 (V): CB 32.000 32.000 31.458 0.542 RESID 65 (V): H 8.250 8.250 8.224 0.026 RESID 66 (E): N 120.200 120.200 120.128 0.072 RESID 66 (E): HA 4.340 4.340 4.067 0.273 RESID 66 (E): C 178.500 178.500 179.215 -0.715 RESID 66 (E): CA 58.700 58.700 59.393 -0.693 RESID 66 (E): CB 29.200 29.200 29.806 -0.606 RESID 66 (E): H 7.510 7.510 7.929 -0.419 RESID 67 (L): N 121.100 121.100 120.701 0.399 RESID 67 (L): HA 3.990 3.990 4.106 -0.116 RESID 67 (L): C 179.400 179.400 178.427 0.973 RESID 67 (L): CA 58.400 58.400 58.238 0.162 RESID 67 (L): CB 41.800 41.800 42.223 -0.423 RESID 67 (L): H 8.480 8.480 7.987 0.493 RESID 68 (L): N 118.500 118.500 116.916 1.584 RESID 68 (L): HA 3.780 3.780 4.192 -0.412 RESID 68 (L): C 179.100 179.100 178.304 0.796 RESID 68 (L): CA 58.700 58.700 57.891 0.809 RESID 68 (L): CB 41.400 41.400 41.280 0.120 RESID 68 (L): H 8.250 8.250 8.275 -0.025 RESID 69 (R): N 119.200 119.200 118.266 0.934 RESID 69 (R): HA 4.050 4.050 4.311 -0.261 RESID 69 (R): C 180.400 180.400 178.302 2.098 RESID 69 (R): CA 59.500 59.500 58.356 1.144 RESID 69 (R): CB 30.100 30.100 29.859 0.241 RESID 69 (R): H 7.950 7.950 8.170 -0.220 RESID 70 (Q): N 118.500 118.500 117.555 0.945 RESID 70 (Q): HA 4.030 4.030 4.129 -0.099 RESID 70 (Q): C 179.900 179.900 178.107 1.793 RESID 70 (Q): CA 58.900 58.900 57.695 1.205 RESID 70 (Q): CB 29.400 29.400 28.687 0.713 RESID 70 (Q): H 8.450 8.450 7.748 0.702 RESID 71 (M): N 117.500 117.500 117.981 -0.481 RESID 71 (M): HA 4.140 4.140 4.068 0.072 RESID 71 (M): C 175.200 175.200 177.012 -1.812 RESID 71 (M): CA 58.200 58.200 58.665 -0.465 RESID 71 (M): CB 36.200 36.200 33.101 3.099 RESID 71 (M): H 8.380 8.380 7.873 0.507 RESID 72 (A): N 120.400 120.400 117.628 2.772 RESID 72 (A): HA 4.030 4.030 4.519 -0.489 RESID 72 (A): C 176.600 176.600 176.975 -0.375 RESID 72 (A): CA 52.800 52.800 52.040 0.760 RESID 72 (A): CB 16.500 16.500 21.759 -5.259 RESID 72 (A): H 8.100 8.100 7.500 0.600 RESID 73 (I): N 108.600 108.600 114.976 -6.376 RESID 73 (I): C 174.700 174.700 174.610 0.090 RESID 73 (I): CA 58.900 58.900 58.709 0.191 RESID 73 (I): CB 41.600 41.600 39.107 2.493 RESID 73 (I): H 7.240 7.240 7.936 -0.696 RESID 74 (S): N 116.500 116.500 118.044 -1.544 RESID 74 (S): HA 4.780 4.780 4.563 0.217 RESID 74 (S): CA 55.900 55.900 58.559 -2.659 RESID 74 (S): CB 63.500 63.500 62.794 0.706 RESID 74 (S): H 8.290 8.290 8.606 -0.316 RESID 75 (P): HA 4.760 4.760 4.403 0.357 RESID 75 (P): C 178.200 178.200 177.464 0.736 RESID 75 (P): CA 65.600 65.600 64.609 0.991 RESID 75 (P): CB 32.100 32.100 32.098 0.002 RESID 76 (R): N 114.400 114.400 117.114 -2.714 RESID 76 (R): C 178.100 178.100 176.648 1.452 RESID 76 (R): CA 60.000 60.000 58.767 1.233 RESID 76 (R): CB 29.400 29.400 29.711 -0.311 RESID 76 (R): H 8.340 8.340 8.108 0.232 RESID 77 (A): N 119.400 119.400 119.528 -0.128 RESID 77 (A): HA 4.230 4.230 4.580 -0.350 RESID 77 (A): C 178.100 178.100 176.369 1.731 RESID 77 (A): CA 53.800 53.800 50.966 2.834 RESID 77 (A): CB 18.600 18.600 18.851 -0.251 RESID 77 (A): H 7.720 7.720 7.535 0.185 RESID 78 (L): N 119.400 119.400 119.679 -0.279 RESID 78 (L): HA 4.380 4.380 4.374 0.006 RESID 78 (L): C 174.800 174.800 176.705 -1.905 RESID 78 (L): CA 52.900 52.900 55.346 -2.446 RESID 78 (L): CB 44.100 44.100 43.421 0.679 RESID 78 (L): H 7.610 7.610 7.189 0.421 RESID 79 (L): N 118.700 118.700 120.746 -2.046 RESID 79 (L): HA 4.650 4.650 3.948 0.702 RESID 79 (L): C 178.900 178.900 176.829 2.071 RESID 79 (L): CA 55.100 55.100 55.020 0.080 RESID 79 (L): CB 44.600 44.600 39.441 5.159 RESID 79 (L): H 7.220 7.220 7.736 -0.516 RESID 80 (R): N 124.000 124.000 124.298 -0.298 RESID 80 (R): HA 4.220 4.220 4.025 0.195 RESID 80 (R): C 174.800 174.800 176.781 -1.981 RESID 80 (R): CA 56.200 56.200 56.632 -0.431 RESID 80 (R): CB 30.700 30.700 30.933 -0.233 RESID 80 (R): H 8.780 8.780 8.093 0.687 RESID 81 (A): N 124.400 124.400 123.614 0.786 RESID 81 (A): HA 2.490 2.490 4.199 -1.709 RESID 81 (A): C 177.600 177.600 178.650 -1.050 RESID 81 (A): CA 52.700 52.700 54.754 -2.054 RESID 81 (A): CB 18.600 18.600 18.883 -0.283 RESID 81 (A): H 7.420 7.420 8.520 -1.100 RESID 82 (K): N 114.500 114.500 117.339 -2.839 RESID 82 (K): HA 4.250 4.250 4.106 0.144 RESID 82 (K): C 177.700 177.700 178.208 -0.508 RESID 82 (K): CA 55.800 55.800 58.230 -2.430 RESID 82 (K): CB 31.400 31.400 31.886 -0.486 RESID 82 (K): H 8.190 8.190 8.240 -0.050 RESID 83 (E): N 118.700 118.700 119.560 -0.860 RESID 83 (E): HA 4.200 4.200 4.372 -0.172 RESID 83 (E): CA 55.800 55.800 55.147 0.653 RESID 83 (E): CB 29.300 29.300 27.225 2.075 RESID 83 (E): H 7.120 7.120 7.815 -0.695 RESID 84 (A): HA 4.210 4.210 3.901 0.309 RESID 84 (A): C 180.900 180.900 179.081 1.819 RESID 84 (A): CA 55.700 55.700 55.780 -0.080 RESID 84 (A): CB 17.800 17.800 18.693 -0.893 RESID 85 (R): N 115.800 115.800 118.484 -2.684 RESID 85 (R): HA 4.060 4.060 3.962 0.098 RESID 85 (R): C 178.200 178.200 178.372 -0.172 RESID 85 (R): CA 56.900 56.900 58.555 -1.655 RESID 85 (R): CB 29.900 29.900 29.311 0.588 RESID 85 (R): H 9.280 9.280 8.231 1.049 RESID 86 (Y): N 118.300 118.300 120.717 -2.417 RESID 86 (Y): HA 3.840 3.840 4.076 -0.236 RESID 86 (Y): C 176.500 176.500 176.682 -0.182 RESID 86 (Y): CA 61.200 61.200 61.639 -0.439 RESID 86 (Y): CB 38.200 38.200 37.611 0.589 RESID 86 (Y): H 7.270 7.270 8.687 -1.417 RESID 87 (A): N 120.500 120.500 119.209 1.291 RESID 87 (A): HA 4.340 4.340 3.473 0.867 RESID 87 (A): C 181.900 181.900 180.392 1.508 RESID 87 (A): CA 54.400 54.400 54.300 0.101 RESID 87 (A): CB 18.400 18.400 17.692 0.708 RESID 87 (A): H 7.110 7.110 7.779 -0.669 RESID 88 (E): N 119.500 119.500 120.084 -0.584 RESID 88 (E): HA 3.980 3.980 4.019 -0.039 RESID 88 (E): C 178.800 178.800 178.479 0.321 RESID 88 (E): CA 59.300 59.300 58.724 0.577 RESID 88 (E): CB 30.500 30.500 29.469 1.031 RESID 88 (E): H 8.240 8.240 8.074 0.166 RESID 89 (L): N 115.100 115.100 117.242 -2.142 RESID 89 (L): HA 4.280 4.280 4.220 0.060 RESID 89 (L): C 176.900 176.900 177.440 -0.540 RESID 89 (L): CA 54.500 54.500 55.513 -1.013 RESID 89 (L): CB 42.800 42.800 42.316 0.484 RESID 89 (L): H 7.430 7.430 7.942 -0.512 RESID 90 (G): N 108.200 108.200 106.031 2.169 RESID 90 (G): C 176.900 176.900 175.861 1.039 RESID 90 (G): CA 47.000 47.000 45.585 1.415 RESID 90 (G): H 7.690 7.690 7.639 0.051 RESID 91 (L): N 113.000 113.000 120.302 -7.302 RESID 91 (L): HA 3.770 3.770 4.047 -0.277 RESID 91 (L): CA 55.700 55.700 57.511 -1.811 RESID 91 (L): CB 39.300 39.300 40.944 -1.644 RESID 91 (L): H 7.000 7.000 7.380 -0.380 RESID 92 (D): N 117.000 117.000 115.639 1.361 RESID 92 (D): HA 4.440 4.440 4.499 -0.059 RESID 92 (D): C 175.400 175.400 176.054 -0.654 RESID 92 (D): CA 54.800 54.800 55.940 -1.140 RESID 92 (D): CB 40.700 40.700 40.935 -0.235 RESID 92 (D): H 8.510 8.510 7.919 0.591 RESID 93 (D): N 120.600 120.600 119.855 0.745 RESID 93 (D): HA 4.580 4.580 4.625 -0.045 RESID 93 (D): C 176.000 176.000 176.654 -0.654 RESID 93 (D): CA 52.100 52.100 53.815 -1.714 RESID 93 (D): CB 41.500 41.500 40.890 0.610 RESID 93 (D): H 7.000 7.000 7.610 -0.610 RESID 94 (P): HA 4.300 4.300 4.322 -0.022 RESID 94 (P): C 178.100 178.100 176.997 1.103 RESID 94 (P): CA 63.800 63.800 64.371 -0.571 RESID 94 (P): CB 32.200 32.200 32.034 0.166 RESID 95 (A): N 121.900 121.900 119.506 2.394 RESID 95 (A): HA 4.270 4.270 4.213 0.057 RESID 95 (A): C 178.400 178.400 178.334 0.066 RESID 95 (A): CA 52.500 52.500 52.975 -0.475 RESID 95 (A): CB 19.200 19.200 18.721 0.479 RESID 95 (A): H 8.610 8.610 7.990 0.620 RESID 96 (L): N 117.600 117.600 119.110 -1.510 RESID 96 (L): HA 4.170 4.170 4.342 -0.172 RESID 96 (L): C 177.600 177.600 176.745 0.855 RESID 96 (L): CA 55.500 55.500 55.246 0.254 RESID 96 (L): CB 42.400 42.400 42.862 -0.462 RESID 96 (L): H 7.010 7.010 7.487 -0.477 RESID 97 (S): N 119.200 119.200 112.586 6.614 RESID 97 (S): HA 4.360 4.360 4.791 -0.431 RESID 97 (S): C 174.400 174.400 174.444 -0.044 RESID 97 (S): CA 57.300 57.300 56.781 0.519 RESID 97 (S): CB 64.900 64.900 65.570 -0.670 RESID 97 (S): H 8.620 8.620 8.098 0.522 RESID 98 (D): N 122.000 122.000 122.274 -0.274 RESID 98 (D): HA 4.270 4.270 4.352 -0.082 RESID 98 (D): C 178.100 178.100 177.915 0.185 RESID 98 (D): CA 57.800 57.800 57.358 0.442 RESID 98 (D): CB 40.100 40.100 40.666 -0.566 RESID 98 (D): H 9.050 9.050 8.846 0.204 RESID 99 (E): N 116.100 116.100 120.299 -4.199 RESID 99 (E): HA 3.790 3.790 4.035 -0.245 RESID 99 (E): C 176.800 176.800 178.864 -2.064 RESID 99 (E): CA 59.900 59.900 59.709 0.191 RESID 99 (E): CB 29.200 29.200 29.543 -0.343 RESID 99 (E): H 8.250 8.250 8.614 -0.364 RESID 100 (V): N 118.000 118.000 117.837 0.163 RESID 100 (V): HA 3.810 3.810 3.857 -0.047 RESID 100 (V): C 179.200 179.200 178.137 1.063 RESID 100 (V): CA 65.600 65.600 65.624 -0.024 RESID 100 (V): CB 31.400 31.400 30.702 0.698 RESID 100 (V): H 7.290 7.290 7.566 -0.276 RESID 101 (L): N 120.100 120.100 121.196 -1.096 RESID 101 (L): HA 3.950 3.950 4.013 -0.063 RESID 101 (L): CA 58.100 58.100 58.151 -0.051 RESID 101 (L): CB 41.500 41.500 40.752 0.748 RESID 101 (L): H 7.610 7.610 7.884 -0.274 RESID 102 (I): N 118.900 118.900 119.637 -0.737 RESID 102 (I): HA 3.420 3.420 3.546 -0.126 RESID 102 (I): C 177.700 177.700 177.739 -0.039 RESID 102 (I): CA 66.400 66.400 66.311 0.089 RESID 102 (I): CB 38.500 38.500 37.652 0.848 RESID 102 (I): H 8.260 8.260 8.590 -0.330 RESID 103 (D): N 118.000 118.000 120.099 -2.099 RESID 103 (D): HA 4.320 4.320 4.183 0.137 RESID 103 (D): C 179.400 179.400 177.765 1.635 RESID 103 (D): CA 57.800 57.800 57.678 0.122 RESID 103 (D): CB 40.100 40.100 41.106 -1.006 RESID 103 (D): H 8.080 8.080 8.078 0.002 RESID 104 (A): N 121.500 121.500 121.865 -0.365 RESID 104 (A): HA 4.070 4.070 4.052 0.018 RESID 104 (A): C 179.900 179.900 179.671 0.229 RESID 104 (A): CA 55.400 55.400 54.986 0.414 RESID 104 (A): CB 17.700 17.700 18.592 -0.892 RESID 104 (A): H 8.210 8.210 7.989 0.221 RESID 105 (M): N 115.800 115.800 119.303 -3.503 RESID 105 (M): HA 3.940 3.940 4.105 -0.165 RESID 105 (M): C 176.700 176.700 178.469 -1.769 RESID 105 (M): CA 59.500 59.500 59.019 0.481 RESID 105 (M): CB 35.400 35.400 32.931 2.469 RESID 105 (M): H 7.520 7.520 7.763 -0.243 RESID 106 (I): N 118.100 118.100 116.243 1.857 RESID 106 (I): HA 4.020 4.020 3.841 0.179 RESID 106 (I): C 178.200 178.200 177.817 0.383 RESID 106 (I): CA 62.000 62.000 63.283 -1.283 RESID 106 (I): CB 36.700 36.700 36.701 -0.001 RESID 106 (I): H 7.730 7.730 8.543 -0.814 RESID 107 (S): N 112.400 112.400 113.621 -1.221 RESID 107 (S): HA 4.340 4.340 4.384 -0.044 RESID 107 (S): C 174.800 174.800 174.761 0.039 RESID 107 (S): CA 60.400 60.400 59.903 0.497 RESID 107 (S): CB 64.000 64.000 63.934 0.066 RESID 107 (S): H 8.160 8.160 7.653 0.507 RESID 108 (N): N 116.400 116.400 119.722 -3.322 RESID 108 (N): HA 5.290 5.290 4.950 0.340 RESID 108 (N): CA 51.100 51.100 51.946 -0.846 RESID 108 (N): CB 40.200 40.200 38.827 1.373 RESID 108 (N): H 7.700 7.700 7.686 0.014 RESID 109 (P): HA 4.770 4.770 4.347 0.423 RESID 109 (P): CA 65.800 65.800 65.057 0.743 RESID 109 (P): CB 32.200 32.200 31.762 0.438 RESID 110 (V): N 119.100 119.100 113.038 6.062 RESID 110 (V): HA 4.050 4.050 3.940 0.110 RESID 110 (V): C 175.200 175.200 176.444 -1.244 RESID 110 (V): CA 64.600 64.600 64.226 0.374 RESID 110 (V): CB 31.200 31.200 31.205 -0.005 RESID 110 (V): H 8.280 8.280 7.611 0.669 RESID 111 (L): N 115.200 115.200 114.598 0.602 RESID 111 (L): CA 55.400 55.400 55.138 0.262 RESID 111 (L): CB 44.200 44.200 41.142 3.058 RESID 111 (L): H 8.420 8.420 7.404 1.016 RESID 112 (M): N 118.900 118.900 118.494 0.406 RESID 112 (M): HA 4.060 4.060 4.295 -0.235 RESID 112 (M): CA 56.500 56.500 56.638 -0.138 RESID 112 (M): CB 35.600 35.600 31.013 4.587 RESID 112 (M): H 7.940 7.940 7.774 0.166 RESID 113 (N): N 125.800 125.800 120.922 4.878 RESID 113 (N): HA 4.640 4.640 4.821 -0.181 RESID 113 (N): C 170.700 170.700 176.040 -5.340 RESID 113 (N): CA 52.200 52.200 52.891 -0.691 RESID 113 (N): CB 36.900 36.900 38.772 -1.872 RESID 113 (N): H 9.140 9.140 8.347 0.793 RESID 114 (R): N 113.200 113.200 120.469 -7.269 RESID 114 (R): CA 53.800 53.800 58.994 -5.194 RESID 114 (R): CB 30.800 30.800 29.421 1.379 RESID 114 (R): H 7.970 7.970 8.295 -0.325 RESID 115 (P): HA 4.820 4.820 4.732 0.088 RESID 115 (P): C 175.400 175.400 176.062 -0.662 RESID 115 (P): CA 62.600 62.600 62.911 -0.311 RESID 115 (P): CB 33.400 33.400 31.508 1.892 RESID 116 (V): N 124.500 124.500 126.305 -1.805 RESID 116 (V): HA 5.080 5.080 4.393 0.687 RESID 116 (V): C 174.500 174.500 173.940 0.560 RESID 116 (V): CA 62.500 62.500 61.349 1.151 RESID 116 (V): CB 33.000 33.000 35.776 -2.776 RESID 116 (V): H 7.840 7.840 8.872 -1.032 RESID 117 (V): N 128.000 128.000 127.693 0.307 RESID 117 (V): HA 4.780 4.780 4.608 0.172 RESID 117 (V): CA 61.000 61.000 59.691 1.309 RESID 117 (V): CB 34.800 34.800 35.045 -0.245 RESID 117 (V): H 8.670 8.670 9.208 -0.538 RESID 118 (V): N 125.700 125.700 130.080 -4.380 RESID 118 (V): C 175.700 175.700 174.474 1.226 RESID 118 (V): CA 61.200 61.200 61.557 -0.357 RESID 118 (V): CB 35.000 35.000 33.210 1.790 RESID 118 (V): H 9.110 9.110 9.284 -0.174 RESID 119 (T): N 118.500 118.500 118.783 -0.283 RESID 119 (T): HA 5.490 5.490 5.022 0.468 RESID 119 (T): CA 58.800 58.800 58.548 0.251 RESID 119 (T): CB 69.800 69.800 70.800 -1.000 RESID 119 (T): H 9.370 9.370 8.832 0.538 RESID 120 (P): HA 4.480 4.480 4.474 0.006 RESID 120 (P): C 177.800 177.800 177.134 0.666 RESID 120 (P): CA 65.100 65.100 64.398 0.702 RESID 120 (P): CB 32.300 32.300 31.751 0.549 RESID 121 (K): N 113.600 113.600 117.750 -4.150 RESID 121 (K): HA 4.260 4.260 4.450 -0.190 RESID 121 (K): C 176.400 176.400 175.825 0.575 RESID 121 (K): CA 57.200 57.200 55.954 1.246 RESID 121 (K): CB 33.800 33.800 33.990 -0.190 RESID 121 (K): H 8.360 8.360 8.051 0.309 RESID 122 (G): N 108.400 108.400 107.404 0.996 RESID 122 (G): C 169.500 169.500 172.039 -2.539 RESID 122 (G): CA 45.100 45.100 45.094 0.006 RESID 122 (G): H 7.900 7.900 7.629 0.271 RESID 123 (V): N 117.100 117.100 115.825 1.275 RESID 123 (V): HA 5.460 5.460 5.149 0.311 RESID 123 (V): C 176.100 176.100 174.382 1.718 RESID 123 (V): CA 60.000 60.000 59.575 0.425 RESID 123 (V): CB 34.800 34.800 34.470 0.330 RESID 123 (V): H 8.080 8.080 8.325 -0.245 RESID 124 (R): N 122.300 122.300 121.532 0.768 RESID 124 (R): HA 4.660 4.660 4.617 0.043 RESID 124 (R): C 174.800 174.800 174.317 0.483 RESID 124 (R): CA 54.400 54.400 53.956 0.444 RESID 124 (R): CB 35.900 35.900 34.628 1.272 RESID 124 (R): H 8.510 8.510 8.522 -0.012 RESID 125 (L): N 125.500 125.500 122.128 3.372 RESID 125 (L): HA 4.600 4.600 4.277 0.323 RESID 125 (L): C 176.500 176.500 177.469 -0.969 RESID 125 (L): CA 54.700 54.700 55.756 -1.056 RESID 125 (L): CB 40.900 40.900 41.907 -1.007 RESID 125 (L): H 8.860 8.860 8.720 0.140 RESID 126 (C): N 129.700 129.700 121.853 7.847 RESID 126 (C): HA 4.490 4.490 4.205 0.285 RESID 126 (C): C 172.000 172.000 174.444 -2.444 RESID 126 (C): CA 59.900 59.900 59.559 0.342 RESID 126 (C): CB 27.300 27.300 27.374 -0.074 RESID 126 (C): H 8.540 8.540 8.643 -0.103 RESID 127 (R): N 117.500 117.500 119.597 -2.097 RESID 127 (R): HA 4.190 4.190 4.623 -0.433 RESID 127 (R): CA 53.200 53.200 53.653 -0.453 RESID 127 (R): CB 33.400 33.400 31.213 2.187 RESID 127 (R): H 6.930 6.930 7.124 -0.194 RESID 128 (P): C 177.100 177.100 178.162 -1.062 RESID 128 (P): CA 63.200 63.200 62.061 1.139 RESID 128 (P): CB 35.300 35.300 32.691 2.609 RESID 129 (A): N 124.000 124.000 121.913 2.087 RESID 129 (A): HA 3.850 3.850 3.939 -0.089 RESID 129 (A): C 177.700 177.700 179.321 -1.621 RESID 129 (A): CA 55.200 55.200 54.670 0.529 RESID 129 (A): CB 19.900 19.900 18.798 1.102 RESID 129 (A): H 9.320 9.320 8.772 0.548 RESID 130 (E): N 111.600 111.600 117.596 -5.996 RESID 130 (E): HA 3.840 3.840 3.986 -0.146 RESID 130 (E): C 178.200 178.200 178.614 -0.414 RESID 130 (E): CA 60.500 60.500 59.762 0.738 RESID 130 (E): CB 28.100 28.100 29.096 -0.997 RESID 130 (E): H 9.490 9.490 8.483 1.007 RESID 131 (T): N 116.100 116.100 113.258 2.842 RESID 131 (T): HA 4.040 4.040 4.071 -0.031 RESID 131 (T): C 175.800 175.800 176.494 -0.694 RESID 131 (T): CA 65.600 65.600 65.570 0.030 RESID 131 (T): CB 69.800 69.800 69.004 0.797 RESID 131 (T): H 7.940 7.940 7.710 0.230 RESID 132 (V): N 119.200 119.200 122.514 -3.314 RESID 132 (V): HA 3.880 3.880 3.620 0.260 RESID 132 (V): C 176.500 176.500 177.360 -0.860 RESID 132 (V): CA 64.100 64.100 65.819 -1.719 RESID 132 (V): CB 32.400 32.400 31.705 0.695 RESID 132 (V): H 8.130 8.130 7.718 0.412 RESID 133 (Q): N 118.500 118.500 118.244 0.256 RESID 133 (Q): HA 3.850 3.850 4.097 -0.247 RESID 133 (Q): C 178.500 178.500 177.565 0.935 RESID 133 (Q): CA 58.800 58.800 58.438 0.362 RESID 133 (Q): CB 28.000 28.000 28.279 -0.279 RESID 133 (Q): H 7.690 7.690 8.183 -0.493 RESID 134 (E): N 115.200 115.200 119.439 -4.239 RESID 134 (E): HA 4.140 4.140 4.184 -0.044 RESID 134 (E): C 177.000 177.000 178.071 -1.071 RESID 134 (E): CA 57.800 57.800 57.774 0.026 RESID 134 (E): CB 29.900 29.900 30.044 -0.144 RESID 134 (E): H 7.620 7.620 7.771 -0.151 RESID 135 (L): N 115.600 115.600 119.787 -4.187 RESID 135 (L): HA 4.220 4.220 4.252 -0.032 RESID 135 (L): C 176.100 176.100 176.893 -0.793 RESID 135 (L): CA 53.800 53.800 56.685 -2.885 RESID 135 (L): CB 43.300 43.300 42.904 0.396 RESID 135 (L): H 7.740 7.740 7.803 -0.063 N HA C CA CB H RESID 10 (G): -0.137 ----- 1.573 0.614 ----- -0.634 RESID 11 (T): -1.040 -0.631 ----- 0.866 0.095 -0.803 RESID 12 (L): 2.803 -0.895 2.936 1.815 -1.683 -0.493 RESID 13 (E): 1.990 -1.041 1.889 1.106 -1.066 -0.765 RESID 14 (A): 1.759 -0.959 2.169 1.221 -2.244 -0.230 RESID 15 (Q): 0.818 -0.474 2.405 0.097 -1.790 -0.818 RESID 16 (T): 1.226 -0.467 0.851 0.522 -0.164 -0.014 RESID 17 (Q): 3.712 ----- 1.435 0.852 -0.189 0.067 RESID 18 (G): 2.209 ----- ----- 0.622 ----- 0.010 RESID 19 (P): ----- 0.000 0.685 0.219 -0.259 ----- RESID 20 (G): 0.409 ----- 0.535 0.314 ----- 0.556 RESID 21 (S): -3.225 -0.187 -0.038 0.558 1.096 -0.374 RESID 22 (M): 1.685 -0.300 -0.194 0.581 1.186 0.394 RESID 23 (D): -0.290 -0.395 ----- 1.015 0.028 -0.497 RESID 24 (V): 3.329 0.209 0.106 -0.196 0.039 0.187 RESID 25 (T): 2.212 0.411 -0.947 0.441 0.824 0.338 RESID 26 (I): -0.271 0.304 -1.999 -0.147 1.687 0.140 RESID 27 (Y): 6.998 -0.480 ----- 2.045 -2.887 -0.029 RESID 29 (N): ----- ----- ----- ----- 2.795 ----- RESID 30 (P): ----- 0.596 1.384 1.096 2.523 ----- RESID 31 (V): -11.576 -0.265 -0.190 1.911 -2.578 -1.067 RESID 32 (C): -0.401 0.038 ----- -0.581 3.637 -1.240 RESID 33 (G): ----- ----- 1.206 0.970 ----- ----- RESID 34 (T): 3.113 0.270 -0.566 0.686 0.143 1.041 RESID 35 (S): 6.775 ----- 1.268 1.696 0.579 1.139 RESID 36 (R): -6.351 -0.154 0.690 2.731 1.443 0.288 RESID 37 (K): 0.831 -0.011 0.509 0.859 0.503 0.026 RESID 38 (V): 4.001 -0.056 -0.283 0.726 0.738 0.317 RESID 39 (L): 0.347 ----- -1.125 1.210 0.515 -0.093 RESID 40 (G): -4.391 ----- 0.278 0.471 ----- 0.250 RESID 41 (M): 0.452 -0.183 0.036 1.525 1.396 0.373 RESID 42 (I): 1.202 -0.052 -0.032 0.828 1.660 -0.025 RESID 43 (R): -2.377 ----- 3.587 0.203 -0.302 -0.166 RESID 44 (E): 2.364 -0.100 -0.571 0.787 -0.048 0.596 RESID 45 (A): -0.424 0.270 -0.678 -0.218 -1.173 -0.369 RESID 46 (G): -0.457 ----- -0.145 0.657 ----- 0.367 RESID 47 (I): 1.463 -0.376 -0.082 1.016 0.718 -0.457 RESID 48 (E): 0.995 0.563 ----- -0.701 -1.285 -0.284 RESID 49 (P): ----- -0.082 -1.083 -0.484 0.037 ----- RESID 50 (H): 0.397 -0.004 -0.540 0.126 -2.231 0.852 RESID 51 (V): 0.932 0.271 0.314 -0.967 0.738 0.048 RESID 52 (I): -0.186 -0.173 1.228 0.315 -2.635 0.354 RESID 53 (E): 2.228 0.782 -1.319 -1.049 -1.554 0.366 RESID 54 (Y): -3.028 0.516 0.622 -3.877 -2.293 -0.060 RESID 55 (M): 0.698 ----- ----- ----- ----- -0.255 RESID 56 (K): ----- ----- 1.765 -0.081 -1.647 ----- RESID 57 (T): 3.684 0.251 ----- ----- 0.873 0.053 RESID 58 (P): ----- 0.186 1.802 -0.180 -0.216 ----- RESID 59 (L): 3.573 -0.225 ----- ----- -0.400 0.627 RESID 60 (P): ----- -0.194 0.617 -0.157 -0.228 ----- RESID 61 (R): 4.174 -0.146 0.198 1.065 0.938 0.162 RESID 62 (D): -6.608 -0.061 0.702 -0.646 -0.478 0.254 RESID 63 (M): 1.008 0.312 -1.026 -1.001 0.736 -0.808 RESID 64 (L): 0.602 -0.136 -0.895 0.272 -0.202 -0.437 RESID 65 (V): -3.149 -0.055 0.429 0.303 0.542 0.026 RESID 66 (E): 0.072 0.273 -0.715 -0.693 -0.606 -0.419 RESID 67 (L): 0.399 -0.116 0.973 0.162 -0.423 0.493 RESID 68 (L): 1.584 -0.412 0.796 0.809 0.120 -0.025 RESID 69 (R): 0.934 -0.261 2.098 1.144 0.241 -0.220 RESID 70 (Q): 0.945 -0.099 1.793 1.205 0.713 0.702 RESID 71 (M): -0.481 0.072 -1.812 -0.465 3.099 0.507 RESID 72 (A): 2.772 -0.489 -0.375 0.760 -5.259 0.600 RESID 73 (I): -6.376 ----- 0.090 0.191 2.493 -0.696 RESID 74 (S): -1.544 0.217 ----- -2.659 0.706 -0.316 RESID 75 (P): ----- 0.357 0.736 0.991 0.002 ----- RESID 76 (R): -2.714 ----- 1.452 1.233 -0.311 0.232 RESID 77 (A): -0.128 -0.350 1.731 2.834 -0.251 0.185 RESID 78 (L): -0.279 0.006 -1.905 -2.446 0.679 0.421 RESID 79 (L): -2.046 0.702 2.071 0.080 5.159 -0.516 RESID 80 (R): -0.298 0.195 -1.981 -0.431 -0.233 0.687 RESID 81 (A): 0.786 -1.709 -1.050 -2.054 -0.283 -1.100 RESID 82 (K): -2.839 0.144 -0.508 -2.430 -0.486 -0.050 RESID 83 (E): -0.860 -0.172 ----- 0.653 2.075 -0.695 RESID 84 (A): ----- 0.309 1.819 -0.080 -0.893 ----- RESID 85 (R): -2.684 0.098 -0.172 -1.655 0.588 1.049 RESID 86 (Y): -2.417 -0.236 -0.182 -0.439 0.589 -1.417 RESID 87 (A): 1.291 0.867 1.508 0.101 0.708 -0.669 RESID 88 (E): -0.584 -0.039 0.321 0.577 1.031 0.166 RESID 89 (L): -2.142 0.060 -0.540 -1.013 0.484 -0.512 RESID 90 (G): 2.169 ----- 1.039 1.415 ----- 0.051 RESID 91 (L): -7.302 -0.277 ----- -1.811 -1.644 -0.380 RESID 92 (D): 1.361 -0.059 -0.654 -1.140 -0.235 0.591 RESID 93 (D): 0.745 -0.045 -0.654 -1.714 0.610 -0.610 RESID 94 (P): ----- -0.022 1.103 -0.571 0.166 ----- RESID 95 (A): 2.394 0.057 0.066 -0.475 0.479 0.620 RESID 96 (L): -1.510 -0.172 0.855 0.254 -0.462 -0.477 RESID 97 (S): 6.614 -0.431 -0.044 0.519 -0.670 0.522 RESID 98 (D): -0.274 -0.082 0.185 0.442 -0.566 0.204 RESID 99 (E): -4.199 -0.245 -2.064 0.191 -0.343 -0.364 RESID 100 (V): 0.163 -0.047 1.063 -0.024 0.698 -0.276 RESID 101 (L): -1.096 -0.063 ----- -0.051 0.748 -0.274 RESID 102 (I): -0.737 -0.126 -0.039 0.089 0.848 -0.330 RESID 103 (D): -2.099 0.137 1.635 0.122 -1.006 0.002 RESID 104 (A): -0.365 0.018 0.229 0.414 -0.892 0.221 RESID 105 (M): -3.503 -0.165 -1.769 0.481 2.469 -0.243 RESID 106 (I): 1.857 0.179 0.383 -1.283 -0.001 -0.814 RESID 107 (S): -1.221 -0.044 0.039 0.497 0.066 0.507 RESID 108 (N): -3.322 0.340 ----- -0.846 1.373 0.014 RESID 109 (P): ----- 0.423 ----- 0.743 0.438 ----- RESID 110 (V): 6.062 0.110 -1.244 0.374 -0.005 0.669 RESID 111 (L): 0.602 ----- ----- 0.262 3.058 1.016 RESID 112 (M): 0.406 -0.235 ----- -0.138 4.587 0.166 RESID 113 (N): 4.878 -0.181 -5.340 -0.691 -1.872 0.793 RESID 114 (R): -7.269 ----- ----- -5.194 1.379 -0.325 RESID 115 (P): ----- 0.088 -0.662 -0.311 1.892 ----- RESID 116 (V): -1.805 0.687 0.560 1.151 -2.776 -1.032 RESID 117 (V): 0.307 0.172 ----- 1.309 -0.245 -0.538 RESID 118 (V): -4.380 ----- 1.226 -0.357 1.790 -0.174 RESID 119 (T): -0.283 0.468 ----- 0.251 -1.000 0.538 RESID 120 (P): ----- 0.006 0.666 0.702 0.549 ----- RESID 121 (K): -4.150 -0.190 0.575 1.246 -0.190 0.309 RESID 122 (G): 0.996 ----- -2.539 0.006 ----- 0.271 RESID 123 (V): 1.275 0.311 1.718 0.425 0.330 -0.245 RESID 124 (R): 0.768 0.043 0.483 0.444 1.272 -0.012 RESID 125 (L): 3.372 0.323 -0.969 -1.056 -1.007 0.140 RESID 126 (C): 7.847 0.285 -2.444 0.342 -0.074 -0.103 RESID 127 (R): -2.097 -0.433 ----- -0.453 2.187 -0.194 RESID 128 (P): ----- ----- -1.062 1.139 2.609 ----- RESID 129 (A): 2.087 -0.089 -1.621 0.529 1.102 0.548 RESID 130 (E): -5.996 -0.146 -0.414 0.738 -0.997 1.007 RESID 131 (T): 2.842 -0.031 -0.694 0.030 0.797 0.230 RESID 132 (V): -3.314 0.260 -0.860 -1.719 0.695 0.412 RESID 133 (Q): 0.256 -0.247 0.935 0.362 -0.279 -0.493 RESID 134 (E): -4.239 -0.044 -1.071 0.026 -0.144 -0.151 RESID 135 (L): -4.187 -0.032 -0.793 -2.885 0.396 -0.063 DATA CS_STAT_INFO N RMS: 3.165 ppm Count: 110 Average Difference: 0.081 +/- 3.179 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 118 Average Difference: 0.005 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 1.330 ppm Count: 104 Average Difference: -0.149 +/- 1.328 ppm DATA CS_STAT_INFO CA RMS: 1.170 ppm Count: 122 Average Difference: -0.106 +/- 1.170 ppm DATA CS_STAT_INFO CB RMS: 1.547 ppm Count: 117 Average Difference: -0.172 +/- 1.544 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 110 Average Difference: 0.009 +/- 0.528 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 9 (M): C 176.700 176.700 175.459 1.241 RESID 9 (M): CA 55.600 55.600 54.802 0.798 RESID 9 (M): CB 32.700 32.700 35.480 -2.780 RESID 10 (G): N 109.800 109.800 108.784 1.016 RESID 10 (G): C 174.400 174.400 174.277 0.123 RESID 10 (G): CA 45.300 45.300 45.341 -0.041 RESID 10 (G): H 8.480 8.480 8.597 -0.117 RESID 11 (T): N 113.500 113.500 120.105 -6.605 RESID 11 (T): HA 4.330 4.330 4.318 0.012 RESID 11 (T): CA 62.100 62.100 62.316 -0.216 RESID 11 (T): CB 69.900 69.900 69.017 0.882 RESID 11 (T): H 8.080 8.080 7.976 0.104 RESID 12 (L): N 123.900 123.900 125.638 -1.738 RESID 12 (L): HA 4.310 4.310 4.387 -0.077 RESID 12 (L): C 177.700 177.700 176.672 1.028 RESID 12 (L): CA 55.800 55.800 55.072 0.728 RESID 12 (L): CB 42.200 42.200 42.847 -0.647 RESID 12 (L): H 8.390 8.390 8.442 -0.052 RESID 13 (E): N 121.300 121.300 120.732 0.568 RESID 13 (E): HA 4.200 4.200 4.417 -0.217 RESID 13 (E): C 176.500 176.500 175.164 1.336 RESID 13 (E): CA 57.100 57.100 55.322 1.778 RESID 13 (E): CB 29.900 29.900 30.368 -0.468 RESID 13 (E): H 8.430 8.430 8.392 0.038 RESID 14 (A): N 124.100 124.100 126.536 -2.436 RESID 14 (A): HA 4.270 4.270 4.177 0.093 RESID 14 (A): C 177.900 177.900 176.823 1.077 RESID 14 (A): CA 52.800 52.800 52.532 0.268 RESID 14 (A): CB 19.200 19.200 19.549 -0.349 RESID 14 (A): H 8.270 8.270 8.370 -0.100 RESID 15 (Q): N 118.900 118.900 120.045 -1.145 RESID 15 (Q): HA 4.240 4.240 4.547 -0.307 RESID 15 (Q): C 176.500 176.500 175.223 1.277 RESID 15 (Q): CA 55.800 55.800 55.727 0.073 RESID 15 (Q): CB 29.400 29.400 30.619 -1.219 RESID 15 (Q): H 8.360 8.360 8.574 -0.214 RESID 16 (T): N 114.900 114.900 114.067 0.833 RESID 16 (T): HA 4.360 4.360 4.494 -0.134 RESID 16 (T): C 174.600 174.600 173.911 0.689 RESID 16 (T): CA 61.900 61.900 60.936 0.964 RESID 16 (T): CB 69.800 69.800 69.990 -0.190 RESID 16 (T): H 8.190 8.190 8.148 0.042 RESID 17 (Q): N 122.100 122.100 120.180 1.920 RESID 17 (Q): C 176.100 176.100 176.371 -0.271 RESID 17 (Q): CA 55.700 55.700 56.810 -1.110 RESID 17 (Q): CB 29.700 29.700 28.578 1.122 RESID 17 (Q): H 8.440 8.440 8.580 -0.140 RESID 18 (G): N 110.100 110.100 111.154 -1.054 RESID 18 (G): CA 44.700 44.700 44.218 0.483 RESID 18 (G): H 8.370 8.370 8.402 -0.032 RESID 19 (P): HA 4.440 4.440 4.495 -0.055 RESID 19 (P): C 177.700 177.700 176.827 0.873 RESID 19 (P): CA 63.700 63.700 62.588 1.112 RESID 19 (P): CB 32.400 32.400 32.369 0.031 RESID 20 (G): N 109.200 109.200 106.123 3.077 RESID 20 (G): C 174.400 174.400 174.470 -0.070 RESID 20 (G): CA 45.400 45.400 44.687 0.713 RESID 20 (G): H 8.620 8.620 8.220 0.400 RESID 21 (S): N 115.000 115.000 115.051 -0.051 RESID 21 (S): HA 4.420 4.420 4.482 -0.062 RESID 21 (S): C 174.600 174.600 174.548 0.052 RESID 21 (S): CA 58.600 58.600 57.655 0.945 RESID 21 (S): CB 64.100 64.100 63.193 0.907 RESID 21 (S): H 8.180 8.180 8.454 -0.274 RESID 22 (M): N 121.500 121.500 120.111 1.389 RESID 22 (M): HA 4.440 4.440 4.690 -0.250 RESID 22 (M): C 175.100 175.100 175.365 -0.265 RESID 22 (M): CA 55.600 55.600 54.956 0.644 RESID 22 (M): CB 33.600 33.600 31.598 2.002 RESID 22 (M): H 8.340 8.340 7.772 0.568 RESID 23 (D): N 123.000 123.000 124.044 -1.044 RESID 23 (D): HA 4.610 4.610 4.893 -0.283 RESID 23 (D): CA 54.800 54.800 53.785 1.015 RESID 23 (D): CB 41.700 41.700 41.396 0.304 RESID 23 (D): H 8.170 8.170 8.460 -0.290 RESID 24 (V): N 123.200 123.200 120.513 2.687 RESID 24 (V): HA 5.040 5.040 4.916 0.124 RESID 24 (V): C 174.900 174.900 174.644 0.256 RESID 24 (V): CA 60.900 60.900 60.964 -0.064 RESID 24 (V): CB 35.100 35.100 34.563 0.537 RESID 24 (V): H 8.210 8.210 8.070 0.140 RESID 25 (T): N 124.200 124.200 123.041 1.159 RESID 25 (T): HA 5.310 5.310 4.613 0.697 RESID 25 (T): C 172.300 172.300 173.399 -1.099 RESID 25 (T): CA 61.800 61.800 61.821 -0.021 RESID 25 (T): CB 71.600 71.600 69.978 1.622 RESID 25 (T): H 9.170 9.170 8.891 0.279 RESID 26 (I): N 122.500 122.500 124.193 -1.693 RESID 26 (I): HA 5.270 5.270 5.014 0.256 RESID 26 (I): C 172.200 172.200 174.286 -2.086 RESID 26 (I): CA 57.700 57.700 58.020 -0.320 RESID 26 (I): CB 42.300 42.300 39.734 2.566 RESID 26 (I): H 8.910 8.910 8.763 0.147 RESID 27 (Y): N 129.400 129.400 125.013 4.387 RESID 27 (Y): HA 5.180 5.180 4.993 0.187 RESID 27 (Y): CA 58.500 58.500 56.677 1.823 RESID 27 (Y): CB 37.100 37.100 39.367 -2.267 RESID 27 (Y): H 9.090 9.090 9.112 -0.022 RESID 29 (N): CB 42.700 42.700 38.452 4.248 RESID 30 (P): HA 4.850 4.850 4.315 0.535 RESID 30 (P): C 177.000 177.000 175.590 1.410 RESID 30 (P): CA 64.200 64.200 63.120 1.079 RESID 30 (P): CB 32.700 32.700 30.143 2.557 RESID 31 (V): N 112.100 112.100 122.540 -10.440 RESID 31 (V): HA 4.160 4.160 4.335 -0.175 RESID 31 (V): C 175.000 175.000 174.992 0.008 RESID 31 (V): CA 62.000 62.000 59.968 2.031 RESID 31 (V): CB 31.500 31.500 33.800 -2.300 RESID 31 (V): H 7.290 7.290 8.111 -0.821 RESID 32 (C): N 126.100 126.100 127.059 -0.959 RESID 32 (C): HA 4.360 4.360 4.161 0.199 RESID 32 (C): CA 59.300 59.300 61.149 -1.849 RESID 32 (C): CB 31.200 31.200 28.433 2.767 RESID 32 (C): H 7.780 7.780 8.889 -1.109 RESID 33 (G): C 177.400 177.400 175.876 1.524 RESID 33 (G): CA 47.700 47.700 46.868 0.832 RESID 34 (T): N 123.700 123.700 117.177 6.523 RESID 34 (T): HA 4.250 4.250 4.029 0.221 RESID 34 (T): C 175.600 175.600 176.386 -0.786 RESID 34 (T): CA 67.600 67.600 66.348 1.252 RESID 34 (T): CB 68.700 68.700 68.737 -0.037 RESID 34 (T): H 9.110 9.110 8.069 1.041 RESID 35 (S): N 123.600 123.600 117.523 6.077 RESID 35 (S): C 177.900 177.900 176.682 1.218 RESID 35 (S): CA 63.800 63.800 61.906 1.894 RESID 35 (S): CB 63.800 63.800 63.053 0.747 RESID 35 (S): H 9.530 9.530 8.210 1.320 RESID 36 (R): N 113.400 113.400 120.434 -7.034 RESID 36 (R): HA 4.000 4.000 4.068 -0.068 RESID 36 (R): C 179.200 179.200 178.432 0.768 RESID 36 (R): CA 61.300 61.300 59.326 1.974 RESID 36 (R): CB 31.300 31.300 30.187 1.113 RESID 36 (R): H 8.740 8.740 8.296 0.444 RESID 37 (K): N 121.900 121.900 120.710 1.190 RESID 37 (K): HA 4.140 4.140 4.085 0.055 RESID 37 (K): C 179.400 179.400 178.630 0.770 RESID 37 (K): CA 59.700 59.700 59.518 0.182 RESID 37 (K): CB 32.600 32.600 32.399 0.201 RESID 37 (K): H 7.980 7.980 7.871 0.109 RESID 38 (V): N 120.900 120.900 120.348 0.552 RESID 38 (V): HA 3.620 3.620 3.607 0.013 RESID 38 (V): C 177.300 177.300 177.428 -0.128 RESID 38 (V): CA 67.300 67.300 66.156 1.144 RESID 38 (V): CB 31.900 31.900 31.846 0.054 RESID 38 (V): H 8.670 8.670 8.023 0.647 RESID 39 (L): N 120.200 120.200 119.115 1.085 RESID 39 (L): C 178.300 178.300 179.158 -0.858 RESID 39 (L): CA 58.600 58.600 57.655 0.945 RESID 39 (L): CB 41.600 41.600 41.331 0.269 RESID 39 (L): H 8.300 8.300 8.252 0.048 RESID 40 (G): N 103.600 103.600 107.639 -4.039 RESID 40 (G): C 176.600 176.600 176.350 0.250 RESID 40 (G): CA 47.400 47.400 46.997 0.403 RESID 40 (G): H 8.050 8.050 7.926 0.124 RESID 41 (M): N 122.300 122.300 121.885 0.415 RESID 41 (M): HA 4.030 4.030 4.148 -0.118 RESID 41 (M): C 179.200 179.200 179.046 0.154 RESID 41 (M): CA 59.900 59.900 57.941 1.959 RESID 41 (M): CB 33.600 33.600 31.836 1.764 RESID 41 (M): H 8.310 8.310 7.968 0.342 RESID 42 (I): N 120.600 120.600 119.278 1.322 RESID 42 (I): HA 3.540 3.540 3.599 -0.059 RESID 42 (I): C 177.600 177.600 178.121 -0.521 RESID 42 (I): CA 66.200 66.200 65.256 0.944 RESID 42 (I): CB 39.100 39.100 37.310 1.790 RESID 42 (I): H 8.260 8.260 8.284 -0.024 RESID 43 (R): N 117.200 117.200 119.402 -2.202 RESID 43 (R): C 182.100 182.100 178.944 3.156 RESID 43 (R): CA 59.100 59.100 59.273 -0.173 RESID 43 (R): CB 29.400 29.400 30.183 -0.783 RESID 43 (R): H 7.810 7.810 8.012 -0.202 RESID 44 (E): N 122.200 122.200 118.353 3.847 RESID 44 (E): HA 4.050 4.050 4.139 -0.089 RESID 44 (E): C 177.600 177.600 178.205 -0.605 RESID 44 (E): CA 59.100 59.100 58.348 0.752 RESID 44 (E): CB 29.500 29.500 29.530 -0.030 RESID 44 (E): H 8.670 8.670 8.061 0.609 RESID 45 (A): N 120.400 120.400 121.148 -0.748 RESID 45 (A): HA 4.420 4.420 4.165 0.255 RESID 45 (A): C 177.300 177.300 178.184 -0.884 RESID 45 (A): CA 52.500 52.500 53.056 -0.556 RESID 45 (A): CB 18.400 18.400 19.471 -1.071 RESID 45 (A): H 7.430 7.430 7.740 -0.310 RESID 46 (G): N 106.000 106.000 105.335 0.665 RESID 46 (G): C 173.800 173.800 173.749 0.051 RESID 46 (G): CA 45.300 45.300 44.662 0.638 RESID 46 (G): H 8.080 8.080 7.759 0.321 RESID 47 (I): N 121.500 121.500 120.514 0.986 RESID 47 (I): HA 4.100 4.100 4.322 -0.222 RESID 47 (I): C 174.100 174.100 174.338 -0.238 RESID 47 (I): CA 59.700 59.700 59.050 0.650 RESID 47 (I): CB 41.100 41.100 40.360 0.740 RESID 47 (I): H 7.180 7.180 7.659 -0.479 RESID 48 (E): N 127.000 127.000 125.949 1.051 RESID 48 (E): HA 5.200 5.200 4.627 0.573 RESID 48 (E): CA 51.300 51.300 52.020 -0.721 RESID 48 (E): CB 29.400 29.400 30.854 -1.454 RESID 48 (E): H 8.440 8.440 8.734 -0.294 RESID 49 (P): HA 4.640 4.640 4.719 -0.079 RESID 49 (P): C 175.200 175.200 176.225 -1.025 RESID 49 (P): CA 61.900 61.900 62.363 -0.463 RESID 49 (P): CB 32.700 32.700 32.706 -0.006 RESID 50 (H): N 119.000 119.000 118.508 0.492 RESID 50 (H): HA 4.700 4.700 4.722 -0.022 RESID 50 (H): C 174.200 174.200 174.785 -0.585 RESID 50 (H): CA 55.400 55.400 54.889 0.512 RESID 50 (H): CB 29.100 29.100 31.988 -2.888 RESID 50 (H): H 9.160 9.160 8.517 0.643 RESID 51 (V): N 128.400 128.400 126.126 2.274 RESID 51 (V): HA 4.240 4.240 3.959 0.281 RESID 51 (V): C 175.600 175.600 175.015 0.585 RESID 51 (V): CA 62.200 62.200 63.039 -0.839 RESID 51 (V): CB 32.200 32.200 31.077 1.123 RESID 51 (V): H 8.760 8.760 8.730 0.030 RESID 52 (I): N 129.400 129.400 129.226 0.174 RESID 52 (I): HA 4.220 4.220 4.270 -0.050 RESID 52 (I): C 176.500 176.500 174.744 1.756 RESID 52 (I): CA 60.300 60.300 59.334 0.966 RESID 52 (I): CB 38.200 38.200 38.922 -0.722 RESID 52 (I): H 9.000 9.000 8.671 0.329 RESID 53 (E): N 129.900 129.900 126.239 3.661 RESID 53 (E): HA 5.130 5.130 4.609 0.521 RESID 53 (E): C 174.200 174.200 174.951 -0.751 RESID 53 (E): CA 55.900 55.900 55.172 0.728 RESID 53 (E): CB 28.300 28.300 29.909 -1.609 RESID 53 (E): H 9.180 9.180 8.461 0.719 RESID 54 (Y): N 124.200 124.200 123.889 0.311 RESID 54 (Y): HA 5.200 5.200 4.717 0.483 RESID 54 (Y): C 174.200 174.200 175.863 -1.663 RESID 54 (Y): CA 54.100 54.100 57.282 -3.182 RESID 54 (Y): CB 38.000 38.000 40.349 -2.349 RESID 54 (Y): H 8.460 8.460 8.506 -0.046 RESID 55 (M): N 121.900 121.900 122.909 -1.009 RESID 55 (M): H 7.660 7.660 8.586 -0.926 RESID 56 (K): C 176.700 176.700 175.905 0.795 RESID 56 (K): CA 56.900 56.900 57.745 -0.845 RESID 56 (K): CB 29.200 29.200 32.665 -3.465 RESID 57 (T): N 114.700 114.700 118.719 -4.019 RESID 57 (T): HA 4.720 4.720 4.619 0.101 RESID 57 (T): CB 70.500 70.500 68.076 2.424 RESID 57 (T): H 7.940 7.940 8.082 -0.142 RESID 58 (P): HA 4.700 4.700 4.521 0.179 RESID 58 (P): C 177.400 177.400 176.585 0.815 RESID 58 (P): CA 62.800 62.800 62.734 0.066 RESID 58 (P): CB 32.600 32.600 32.047 0.552 RESID 59 (L): N 125.300 125.300 127.048 -1.748 RESID 59 (L): HA 4.580 4.580 4.699 -0.119 RESID 59 (L): CB 42.300 42.300 41.931 0.369 RESID 59 (L): H 8.760 8.760 8.119 0.641 RESID 60 (P): HA 4.510 4.510 4.595 -0.085 RESID 60 (P): C 178.400 178.400 177.304 1.096 RESID 60 (P): CA 62.100 62.100 62.191 -0.092 RESID 60 (P): CB 32.300 32.300 32.657 -0.357 RESID 61 (R): N 125.800 125.800 121.361 4.439 RESID 61 (R): HA 3.700 3.700 3.854 -0.154 RESID 61 (R): C 177.800 177.800 177.727 0.073 RESID 61 (R): CA 60.800 60.800 59.995 0.805 RESID 61 (R): CB 30.400 30.400 29.405 0.995 RESID 61 (R): H 8.980 8.980 8.761 0.219 RESID 62 (D): N 113.300 113.300 119.776 -6.476 RESID 62 (D): HA 4.240 4.240 4.400 -0.160 RESID 62 (D): C 179.100 179.100 178.502 0.598 RESID 62 (D): CA 57.000 57.000 57.053 -0.053 RESID 62 (D): CB 39.700 39.700 40.272 -0.572 RESID 62 (D): H 8.820 8.820 8.699 0.121 RESID 63 (M): N 118.800 118.800 118.013 0.787 RESID 63 (M): HA 4.460 4.460 4.474 -0.014 RESID 63 (M): C 177.700 177.700 178.729 -1.029 RESID 63 (M): CA 57.200 57.200 57.494 -0.294 RESID 63 (M): CB 32.500 32.500 32.148 0.352 RESID 63 (M): H 7.340 7.340 7.385 -0.045 RESID 64 (L): N 121.000 121.000 122.453 -1.453 RESID 64 (L): HA 3.960 3.960 4.024 -0.064 RESID 64 (L): C 178.000 178.000 178.304 -0.304 RESID 64 (L): CA 58.300 58.300 58.347 -0.047 RESID 64 (L): CB 41.400 41.400 42.104 -0.704 RESID 64 (L): H 7.570 7.570 8.205 -0.635 RESID 65 (V): N 117.200 117.200 119.779 -2.579 RESID 65 (V): HA 3.430 3.430 3.555 -0.125 RESID 65 (V): C 178.500 178.500 177.355 1.145 RESID 65 (V): CA 67.600 67.600 66.414 1.186 RESID 65 (V): CB 32.000 32.000 31.973 0.027 RESID 65 (V): H 8.250 8.250 8.757 -0.507 RESID 66 (E): N 120.200 120.200 119.564 0.636 RESID 66 (E): HA 4.340 4.340 4.077 0.263 RESID 66 (E): C 178.500 178.500 179.002 -0.502 RESID 66 (E): CA 58.700 58.700 59.184 -0.484 RESID 66 (E): CB 29.200 29.200 29.212 -0.012 RESID 66 (E): H 7.510 7.510 8.088 -0.578 RESID 67 (L): N 121.100 121.100 120.187 0.913 RESID 67 (L): HA 3.990 3.990 4.128 -0.138 RESID 67 (L): C 179.400 179.400 179.221 0.179 RESID 67 (L): CA 58.400 58.400 57.489 0.911 RESID 67 (L): CB 41.800 41.800 42.194 -0.394 RESID 67 (L): H 8.480 8.480 7.683 0.797 RESID 68 (L): N 118.500 118.500 117.570 0.930 RESID 68 (L): HA 3.780 3.780 4.258 -0.478 RESID 68 (L): C 179.100 179.100 178.352 0.748 RESID 68 (L): CA 58.700 58.700 57.709 0.991 RESID 68 (L): CB 41.400 41.400 41.491 -0.091 RESID 68 (L): H 8.250 8.250 8.444 -0.194 RESID 69 (R): N 119.200 119.200 118.152 1.048 RESID 69 (R): HA 4.050 4.050 4.326 -0.276 RESID 69 (R): C 180.400 180.400 178.332 2.068 RESID 69 (R): CA 59.500 59.500 58.333 1.167 RESID 69 (R): CB 30.100 30.100 29.832 0.268 RESID 69 (R): H 7.950 7.950 8.129 -0.179 RESID 70 (Q): N 118.500 118.500 117.494 1.006 RESID 70 (Q): HA 4.030 4.030 4.134 -0.104 RESID 70 (Q): C 179.900 179.900 178.067 1.833 RESID 70 (Q): CA 58.900 58.900 57.673 1.227 RESID 70 (Q): CB 29.400 29.400 28.697 0.703 RESID 70 (Q): H 8.450 8.450 7.754 0.696 RESID 71 (M): N 117.500 117.500 118.064 -0.564 RESID 71 (M): HA 4.140 4.140 4.123 0.017 RESID 71 (M): C 175.200 175.200 176.778 -1.578 RESID 71 (M): CA 58.200 58.200 58.492 -0.292 RESID 71 (M): CB 36.200 36.200 33.078 3.122 RESID 71 (M): H 8.380 8.380 7.855 0.525 RESID 72 (A): N 120.400 120.400 117.599 2.801 RESID 72 (A): HA 4.030 4.030 4.537 -0.506 RESID 72 (A): C 176.600 176.600 176.944 -0.344 RESID 72 (A): CA 52.800 52.800 51.995 0.805 RESID 72 (A): CB 16.500 16.500 21.790 -5.290 RESID 72 (A): H 8.100 8.100 7.483 0.617 RESID 73 (I): N 108.600 108.600 115.122 -6.522 RESID 73 (I): C 174.700 174.700 174.614 0.086 RESID 73 (I): CA 58.900 58.900 58.674 0.226 RESID 73 (I): CB 41.600 41.600 39.200 2.400 RESID 73 (I): H 7.240 7.240 7.896 -0.656 RESID 74 (S): N 116.500 116.500 117.900 -1.400 RESID 74 (S): HA 4.780 4.780 4.551 0.229 RESID 74 (S): CA 55.900 55.900 58.814 -2.914 RESID 74 (S): CB 63.500 63.500 63.068 0.432 RESID 74 (S): H 8.290 8.290 8.609 -0.319 RESID 75 (P): HA 4.760 4.760 4.369 0.391 RESID 75 (P): C 178.200 178.200 178.055 0.145 RESID 75 (P): CA 65.600 65.600 64.734 0.866 RESID 75 (P): CB 32.100 32.100 32.032 0.068 RESID 76 (R): N 114.400 114.400 119.854 -5.454 RESID 76 (R): C 178.100 178.100 176.162 1.938 RESID 76 (R): CA 60.000 60.000 58.814 1.186 RESID 76 (R): CB 29.400 29.400 30.401 -1.001 RESID 76 (R): H 8.340 8.340 8.105 0.235 RESID 77 (A): N 119.400 119.400 118.810 0.590 RESID 77 (A): HA 4.230 4.230 4.505 -0.275 RESID 77 (A): C 178.100 178.100 176.626 1.474 RESID 77 (A): CA 53.800 53.800 51.385 2.415 RESID 77 (A): CB 18.600 18.600 18.534 0.066 RESID 77 (A): H 7.720 7.720 7.585 0.135 RESID 78 (L): N 119.400 119.400 120.179 -0.779 RESID 78 (L): HA 4.380 4.380 4.467 -0.087 RESID 78 (L): C 174.800 174.800 176.302 -1.502 RESID 78 (L): CA 52.900 52.900 55.350 -2.450 RESID 78 (L): CB 44.100 44.100 43.698 0.402 RESID 78 (L): H 7.610 7.610 7.599 0.011 RESID 79 (L): N 118.700 118.700 120.469 -1.769 RESID 79 (L): HA 4.650 4.650 4.126 0.524 RESID 79 (L): C 178.900 178.900 176.825 2.075 RESID 79 (L): CA 55.100 55.100 54.898 0.202 RESID 79 (L): CB 44.600 44.600 39.042 5.558 RESID 79 (L): H 7.220 7.220 7.819 -0.599 RESID 80 (R): N 124.000 124.000 125.359 -1.359 RESID 80 (R): HA 4.220 4.220 4.095 0.125 RESID 80 (R): C 174.800 174.800 176.948 -2.148 RESID 80 (R): CA 56.200 56.200 56.720 -0.520 RESID 80 (R): CB 30.700 30.700 31.330 -0.630 RESID 80 (R): H 8.780 8.780 7.916 0.864 RESID 81 (A): N 124.400 124.400 123.002 1.398 RESID 81 (A): HA 2.490 2.490 4.208 -1.718 RESID 81 (A): C 177.600 177.600 178.725 -1.125 RESID 81 (A): CA 52.700 52.700 54.651 -1.951 RESID 81 (A): CB 18.600 18.600 18.927 -0.327 RESID 81 (A): H 7.420 7.420 8.474 -1.054 RESID 82 (K): N 114.500 114.500 117.581 -3.081 RESID 82 (K): HA 4.250 4.250 4.024 0.226 RESID 82 (K): C 177.700 177.700 178.282 -0.582 RESID 82 (K): CA 55.800 55.800 58.091 -2.291 RESID 82 (K): CB 31.400 31.400 31.934 -0.534 RESID 82 (K): H 8.190 8.190 8.537 -0.347 RESID 83 (E): N 118.700 118.700 119.881 -1.181 RESID 83 (E): HA 4.200 4.200 4.364 -0.164 RESID 83 (E): CA 55.800 55.800 55.530 0.270 RESID 83 (E): CB 29.300 29.300 27.691 1.609 RESID 83 (E): H 7.120 7.120 7.817 -0.697 RESID 84 (A): HA 4.210 4.210 3.904 0.306 RESID 84 (A): C 180.900 180.900 179.156 1.744 RESID 84 (A): CA 55.700 55.700 55.807 -0.107 RESID 84 (A): CB 17.800 17.800 18.668 -0.868 RESID 85 (R): N 115.800 115.800 118.547 -2.747 RESID 85 (R): HA 4.060 4.060 3.968 0.092 RESID 85 (R): C 178.200 178.200 178.372 -0.172 RESID 85 (R): CA 56.900 56.900 58.691 -1.791 RESID 85 (R): CB 29.900 29.900 29.432 0.468 RESID 85 (R): H 9.280 9.280 8.220 1.060 RESID 86 (Y): N 118.300 118.300 120.274 -1.974 RESID 86 (Y): HA 3.840 3.840 4.067 -0.227 RESID 86 (Y): C 176.500 176.500 176.579 -0.079 RESID 86 (Y): CA 61.200 61.200 61.659 -0.459 RESID 86 (Y): CB 38.200 38.200 37.761 0.439 RESID 86 (Y): H 7.270 7.270 8.708 -1.438 RESID 87 (A): N 120.500 120.500 119.786 0.714 RESID 87 (A): HA 4.340 4.340 3.530 0.810 RESID 87 (A): C 181.900 181.900 179.675 2.225 RESID 87 (A): CA 54.400 54.400 54.215 0.185 RESID 87 (A): CB 18.400 18.400 17.932 0.468 RESID 87 (A): H 7.110 7.110 7.608 -0.498 RESID 88 (E): N 119.500 119.500 118.807 0.693 RESID 88 (E): HA 3.980 3.980 4.019 -0.039 RESID 88 (E): C 178.800 178.800 178.616 0.184 RESID 88 (E): CA 59.300 59.300 58.633 0.667 RESID 88 (E): CB 30.500 30.500 29.742 0.758 RESID 88 (E): H 8.240 8.240 7.779 0.461 RESID 89 (L): N 115.100 115.100 117.326 -2.226 RESID 89 (L): HA 4.280 4.280 4.231 0.049 RESID 89 (L): C 176.900 176.900 177.299 -0.399 RESID 89 (L): CA 54.500 54.500 55.521 -1.021 RESID 89 (L): CB 42.800 42.800 42.340 0.459 RESID 89 (L): H 7.430 7.430 7.940 -0.510 RESID 90 (G): N 108.200 108.200 106.155 2.045 RESID 90 (G): C 176.900 176.900 175.710 1.190 RESID 90 (G): CA 47.000 47.000 45.528 1.472 RESID 90 (G): H 7.690 7.690 7.404 0.286 RESID 91 (L): N 113.000 113.000 120.201 -7.201 RESID 91 (L): HA 3.770 3.770 4.015 -0.245 RESID 91 (L): CA 55.700 55.700 57.028 -1.328 RESID 91 (L): CB 39.300 39.300 40.806 -1.506 RESID 91 (L): H 7.000 7.000 7.478 -0.478 RESID 92 (D): N 117.000 117.000 118.009 -1.009 RESID 92 (D): HA 4.440 4.440 4.470 -0.030 RESID 92 (D): C 175.400 175.400 176.155 -0.755 RESID 92 (D): CA 54.800 54.800 55.190 -0.390 RESID 92 (D): CB 40.700 40.700 40.501 0.199 RESID 92 (D): H 8.510 8.510 7.809 0.701 RESID 93 (D): N 120.600 120.600 120.687 -0.087 RESID 93 (D): HA 4.580 4.580 4.510 0.070 RESID 93 (D): C 176.000 176.000 176.637 -0.637 RESID 93 (D): CA 52.100 52.100 54.492 -2.392 RESID 93 (D): CB 41.500 41.500 40.950 0.550 RESID 93 (D): H 7.000 7.000 7.519 -0.519 RESID 94 (P): HA 4.300 4.300 4.316 -0.016 RESID 94 (P): C 178.100 178.100 175.851 2.249 RESID 94 (P): CA 63.800 63.800 63.955 -0.155 RESID 94 (P): CB 32.200 32.200 32.214 -0.014 RESID 95 (A): N 121.900 121.900 119.567 2.333 RESID 95 (A): HA 4.270 4.270 4.555 -0.285 RESID 95 (A): C 178.400 178.400 177.358 1.042 RESID 95 (A): CA 52.500 52.500 51.282 1.218 RESID 95 (A): CB 19.200 19.200 18.802 0.399 RESID 95 (A): H 8.610 8.610 7.809 0.801 RESID 96 (L): N 117.600 117.600 118.049 -0.449 RESID 96 (L): HA 4.170 4.170 4.247 -0.077 RESID 96 (L): C 177.600 177.600 176.231 1.369 RESID 96 (L): CA 55.500 55.500 55.090 0.410 RESID 96 (L): CB 42.400 42.400 41.901 0.499 RESID 96 (L): H 7.010 7.010 7.324 -0.314 RESID 97 (S): N 119.200 119.200 114.352 4.848 RESID 97 (S): HA 4.360 4.360 4.765 -0.405 RESID 97 (S): C 174.400 174.400 174.852 -0.452 RESID 97 (S): CA 57.300 57.300 57.404 -0.103 RESID 97 (S): CB 64.900 64.900 65.927 -1.027 RESID 97 (S): H 8.620 8.620 8.146 0.474 RESID 98 (D): N 122.000 122.000 125.374 -3.374 RESID 98 (D): HA 4.270 4.270 4.311 -0.041 RESID 98 (D): C 178.100 178.100 177.979 0.121 RESID 98 (D): CA 57.800 57.800 57.691 0.110 RESID 98 (D): CB 40.100 40.100 40.593 -0.493 RESID 98 (D): H 9.050 9.050 8.964 0.086 RESID 99 (E): N 116.100 116.100 119.967 -3.867 RESID 99 (E): HA 3.790 3.790 4.164 -0.374 RESID 99 (E): C 176.800 176.800 178.639 -1.839 RESID 99 (E): CA 59.900 59.900 59.491 0.409 RESID 99 (E): CB 29.200 29.200 29.244 -0.044 RESID 99 (E): H 8.250 8.250 8.512 -0.262 RESID 100 (V): N 118.000 118.000 118.144 -0.144 RESID 100 (V): HA 3.810 3.810 3.833 -0.023 RESID 100 (V): C 179.200 179.200 178.301 0.899 RESID 100 (V): CA 65.600 65.600 65.119 0.481 RESID 100 (V): CB 31.400 31.400 30.579 0.821 RESID 100 (V): H 7.290 7.290 7.982 -0.692 RESID 101 (L): N 120.100 120.100 120.700 -0.600 RESID 101 (L): HA 3.950 3.950 4.000 -0.050 RESID 101 (L): CA 58.100 58.100 58.130 -0.030 RESID 101 (L): CB 41.500 41.500 40.794 0.706 RESID 101 (L): H 7.610 7.610 7.948 -0.338 RESID 102 (I): N 118.900 118.900 120.272 -1.372 RESID 102 (I): HA 3.420 3.420 3.569 -0.149 RESID 102 (I): C 177.700 177.700 177.746 -0.046 RESID 102 (I): CA 66.400 66.400 66.508 -0.108 RESID 102 (I): CB 38.500 38.500 37.709 0.791 RESID 102 (I): H 8.260 8.260 8.218 0.042 RESID 103 (D): N 118.000 118.000 119.805 -1.805 RESID 103 (D): HA 4.320 4.320 4.262 0.058 RESID 103 (D): C 179.400 179.400 178.450 0.950 RESID 103 (D): CA 57.800 57.800 57.719 0.081 RESID 103 (D): CB 40.100 40.100 40.683 -0.583 RESID 103 (D): H 8.080 8.080 8.306 -0.226 RESID 104 (A): N 121.500 121.500 121.699 -0.199 RESID 104 (A): HA 4.070 4.070 4.061 0.009 RESID 104 (A): C 179.900 179.900 179.244 0.656 RESID 104 (A): CA 55.400 55.400 55.065 0.335 RESID 104 (A): CB 17.700 17.700 18.753 -1.053 RESID 104 (A): H 8.210 8.210 7.850 0.360 RESID 105 (M): N 115.800 115.800 118.888 -3.088 RESID 105 (M): HA 3.940 3.940 4.060 -0.120 RESID 105 (M): C 176.700 176.700 178.140 -1.440 RESID 105 (M): CA 59.500 59.500 59.307 0.193 RESID 105 (M): CB 35.400 35.400 33.136 2.264 RESID 105 (M): H 7.520 7.520 7.704 -0.184 RESID 106 (I): N 118.100 118.100 116.335 1.765 RESID 106 (I): HA 4.020 4.020 3.835 0.185 RESID 106 (I): C 178.200 178.200 177.681 0.519 RESID 106 (I): CA 62.000 62.000 63.510 -1.510 RESID 106 (I): CB 36.700 36.700 36.586 0.114 RESID 106 (I): H 7.730 7.730 8.600 -0.870 RESID 107 (S): N 112.400 112.400 113.889 -1.489 RESID 107 (S): HA 4.340 4.340 4.376 -0.036 RESID 107 (S): C 174.800 174.800 175.094 -0.294 RESID 107 (S): CA 60.400 60.400 59.807 0.593 RESID 107 (S): CB 64.000 64.000 64.128 -0.128 RESID 107 (S): H 8.160 8.160 7.664 0.496 RESID 108 (N): N 116.400 116.400 119.887 -3.487 RESID 108 (N): HA 5.290 5.290 4.951 0.339 RESID 108 (N): CA 51.100 51.100 52.205 -1.105 RESID 108 (N): CB 40.200 40.200 38.627 1.573 RESID 108 (N): H 7.700 7.700 7.781 -0.081 RESID 109 (P): HA 4.770 4.770 4.328 0.442 RESID 109 (P): CA 65.800 65.800 65.013 0.787 RESID 109 (P): CB 32.200 32.200 31.780 0.420 RESID 110 (V): N 119.100 119.100 118.752 0.348 RESID 110 (V): HA 4.050 4.050 3.847 0.203 RESID 110 (V): C 175.200 175.200 176.347 -1.147 RESID 110 (V): CA 64.600 64.600 63.539 1.061 RESID 110 (V): CB 31.200 31.200 31.074 0.126 RESID 110 (V): H 8.280 8.280 8.026 0.254 RESID 111 (L): N 115.200 115.200 111.639 3.561 RESID 111 (L): CA 55.400 55.400 55.269 0.131 RESID 111 (L): CB 44.200 44.200 41.789 2.411 RESID 111 (L): H 8.420 8.420 7.232 1.188 RESID 112 (M): N 118.900 118.900 120.318 -1.418 RESID 112 (M): HA 4.060 4.060 4.209 -0.149 RESID 112 (M): CA 56.500 56.500 56.844 -0.344 RESID 112 (M): CB 35.600 35.600 31.950 3.650 RESID 112 (M): H 7.940 7.940 7.676 0.264 RESID 113 (N): N 125.800 125.800 123.476 2.324 RESID 113 (N): HA 4.640 4.640 4.819 -0.179 RESID 113 (N): C 170.700 170.700 176.221 -5.521 RESID 113 (N): CA 52.200 52.200 53.151 -0.951 RESID 113 (N): CB 36.900 36.900 38.663 -1.763 RESID 113 (N): H 9.140 9.140 8.327 0.813 RESID 114 (R): N 113.200 113.200 120.347 -7.147 RESID 114 (R): CA 53.800 53.800 59.300 -5.500 RESID 114 (R): CB 30.800 30.800 29.561 1.239 RESID 114 (R): H 7.970 7.970 8.291 -0.321 RESID 115 (P): HA 4.820 4.820 4.580 0.240 RESID 115 (P): C 175.400 175.400 176.021 -0.621 RESID 115 (P): CA 62.600 62.600 62.265 0.335 RESID 115 (P): CB 33.400 33.400 30.838 2.562 RESID 116 (V): N 124.500 124.500 126.986 -2.486 RESID 116 (V): HA 5.080 5.080 4.397 0.683 RESID 116 (V): C 174.500 174.500 174.499 0.001 RESID 116 (V): CA 62.500 62.500 61.577 0.923 RESID 116 (V): CB 33.000 33.000 35.990 -2.990 RESID 116 (V): H 7.840 7.840 8.854 -1.014 RESID 117 (V): N 128.000 128.000 126.510 1.490 RESID 117 (V): HA 4.780 4.780 4.429 0.351 RESID 117 (V): CA 61.000 61.000 61.288 -0.288 RESID 117 (V): CB 34.800 34.800 34.672 0.128 RESID 117 (V): H 8.670 8.670 9.138 -0.468 RESID 118 (V): N 125.700 125.700 129.054 -3.354 RESID 118 (V): C 175.700 175.700 174.583 1.117 RESID 118 (V): CA 61.200 61.200 61.059 0.141 RESID 118 (V): CB 35.000 35.000 31.481 3.519 RESID 118 (V): H 9.110 9.110 9.256 -0.146 RESID 119 (T): N 118.500 118.500 118.614 -0.114 RESID 119 (T): HA 5.490 5.490 5.103 0.387 RESID 119 (T): CA 58.800 58.800 58.060 0.740 RESID 119 (T): CB 69.800 69.800 70.710 -0.910 RESID 119 (T): H 9.370 9.370 8.864 0.506 RESID 120 (P): HA 4.480 4.480 4.447 0.033 RESID 120 (P): C 177.800 177.800 177.027 0.773 RESID 120 (P): CA 65.100 65.100 64.519 0.581 RESID 120 (P): CB 32.300 32.300 31.753 0.547 RESID 121 (K): N 113.600 113.600 118.931 -5.331 RESID 121 (K): HA 4.260 4.260 4.481 -0.221 RESID 121 (K): C 176.400 176.400 176.081 0.319 RESID 121 (K): CA 57.200 57.200 55.848 1.352 RESID 121 (K): CB 33.800 33.800 33.920 -0.121 RESID 121 (K): H 8.360 8.360 7.989 0.371 RESID 122 (G): N 108.400 108.400 106.794 1.606 RESID 122 (G): C 169.500 169.500 171.877 -2.377 RESID 122 (G): CA 45.100 45.100 44.899 0.201 RESID 122 (G): H 7.900 7.900 7.646 0.254 RESID 123 (V): N 117.100 117.100 119.533 -2.433 RESID 123 (V): HA 5.460 5.460 5.199 0.261 RESID 123 (V): C 176.100 176.100 175.210 0.890 RESID 123 (V): CA 60.000 60.000 61.376 -1.376 RESID 123 (V): CB 34.800 34.800 35.755 -0.955 RESID 123 (V): H 8.080 8.080 8.471 -0.391 RESID 124 (R): N 122.300 122.300 124.635 -2.335 RESID 124 (R): HA 4.660 4.660 4.591 0.069 RESID 124 (R): C 174.800 174.800 174.459 0.341 RESID 124 (R): CA 54.400 54.400 53.746 0.654 RESID 124 (R): CB 35.900 35.900 34.642 1.258 RESID 124 (R): H 8.510 8.510 8.797 -0.287 RESID 125 (L): N 125.500 125.500 122.309 3.191 RESID 125 (L): HA 4.600 4.600 4.215 0.385 RESID 125 (L): C 176.500 176.500 177.831 -1.331 RESID 125 (L): CA 54.700 54.700 56.247 -1.547 RESID 125 (L): CB 40.900 40.900 42.314 -1.414 RESID 125 (L): H 8.860 8.860 8.657 0.203 RESID 126 (C): N 129.700 129.700 122.248 7.452 RESID 126 (C): HA 4.490 4.490 4.203 0.287 RESID 126 (C): C 172.000 172.000 174.467 -2.467 RESID 126 (C): CA 59.900 59.900 59.373 0.527 RESID 126 (C): CB 27.300 27.300 27.810 -0.510 RESID 126 (C): H 8.540 8.540 8.640 -0.100 RESID 127 (R): N 117.500 117.500 118.950 -1.450 RESID 127 (R): HA 4.190 4.190 4.684 -0.494 RESID 127 (R): CA 53.200 53.200 53.449 -0.249 RESID 127 (R): CB 33.400 33.400 31.238 2.162 RESID 127 (R): H 6.930 6.930 7.146 -0.216 RESID 128 (P): C 177.100 177.100 177.032 0.068 RESID 128 (P): CA 63.200 63.200 62.466 0.734 RESID 128 (P): CB 35.300 35.300 32.926 2.374 RESID 129 (A): N 124.000 124.000 121.098 2.902 RESID 129 (A): HA 3.850 3.850 4.011 -0.161 RESID 129 (A): C 177.700 177.700 180.001 -2.301 RESID 129 (A): CA 55.200 55.200 55.194 0.006 RESID 129 (A): CB 19.900 19.900 18.479 1.421 RESID 129 (A): H 9.320 9.320 8.560 0.760 RESID 130 (E): N 111.600 111.600 118.121 -6.521 RESID 130 (E): HA 3.840 3.840 3.981 -0.141 RESID 130 (E): C 178.200 178.200 179.080 -0.880 RESID 130 (E): CA 60.500 60.500 59.960 0.540 RESID 130 (E): CB 28.100 28.100 29.301 -1.201 RESID 130 (E): H 9.490 9.490 8.768 0.722 RESID 131 (T): N 116.100 116.100 114.210 1.890 RESID 131 (T): HA 4.040 4.040 3.973 0.067 RESID 131 (T): C 175.800 175.800 176.651 -0.851 RESID 131 (T): CA 65.600 65.600 65.428 0.172 RESID 131 (T): CB 69.800 69.800 68.684 1.116 RESID 131 (T): H 7.940 7.940 7.547 0.393 RESID 132 (V): N 119.200 119.200 122.017 -2.817 RESID 132 (V): HA 3.880 3.880 3.684 0.196 RESID 132 (V): C 176.500 176.500 177.611 -1.111 RESID 132 (V): CA 64.100 64.100 65.684 -1.584 RESID 132 (V): CB 32.400 32.400 31.692 0.708 RESID 132 (V): H 8.130 8.130 7.711 0.419 RESID 133 (Q): N 118.500 118.500 118.941 -0.441 RESID 133 (Q): HA 3.850 3.850 4.032 -0.182 RESID 133 (Q): C 178.500 178.500 178.003 0.497 RESID 133 (Q): CA 58.800 58.800 58.744 0.056 RESID 133 (Q): CB 28.000 28.000 28.571 -0.571 RESID 133 (Q): H 7.690 7.690 7.852 -0.162 RESID 134 (E): N 115.200 115.200 118.853 -3.653 RESID 134 (E): HA 4.140 4.140 4.151 -0.011 RESID 134 (E): C 177.000 177.000 178.764 -1.764 RESID 134 (E): CA 57.800 57.800 58.322 -0.522 RESID 134 (E): CB 29.900 29.900 29.853 0.047 RESID 134 (E): H 7.620 7.620 7.967 -0.347 RESID 135 (L): N 115.600 115.600 119.873 -4.273 RESID 135 (L): HA 4.220 4.220 4.190 0.030 RESID 135 (L): C 176.100 176.100 177.001 -0.901 RESID 135 (L): CA 53.800 53.800 55.988 -2.188 RESID 135 (L): CB 43.300 43.300 42.568 0.732 RESID 135 (L): H 7.740 7.740 7.892 -0.152 N HA C CA CB H RESID 10 (G): 1.016 ----- 0.123 -0.041 ----- -0.117 RESID 11 (T): -6.605 0.012 ----- -0.216 0.882 0.104 RESID 12 (L): -1.738 -0.077 1.028 0.728 -0.647 -0.052 RESID 13 (E): 0.568 -0.217 1.336 1.778 -0.468 0.038 RESID 14 (A): -2.436 0.093 1.077 0.268 -0.349 -0.100 RESID 15 (Q): -1.145 -0.307 1.277 0.073 -1.219 -0.214 RESID 16 (T): 0.833 -0.134 0.689 0.964 -0.190 0.042 RESID 17 (Q): 1.920 ----- -0.271 -1.110 1.122 -0.140 RESID 18 (G): -1.054 ----- ----- 0.483 ----- -0.032 RESID 19 (P): ----- -0.055 0.873 1.112 0.031 ----- RESID 20 (G): 3.077 ----- -0.070 0.713 ----- 0.400 RESID 21 (S): -0.051 -0.062 0.052 0.945 0.907 -0.274 RESID 22 (M): 1.389 -0.250 -0.265 0.644 2.002 0.568 RESID 23 (D): -1.044 -0.283 ----- 1.015 0.304 -0.290 RESID 24 (V): 2.687 0.124 0.256 -0.064 0.537 0.140 RESID 25 (T): 1.159 0.697 -1.099 -0.021 1.622 0.279 RESID 26 (I): -1.693 0.256 -2.086 -0.320 2.566 0.147 RESID 27 (Y): 4.387 0.187 ----- 1.823 -2.267 -0.022 RESID 29 (N): ----- ----- ----- ----- 4.248 ----- RESID 30 (P): ----- 0.535 1.410 1.079 2.557 ----- RESID 31 (V): -10.440 -0.175 0.008 2.031 -2.300 -0.821 RESID 32 (C): -0.959 0.199 ----- -1.849 2.767 -1.109 RESID 33 (G): ----- ----- 1.524 0.832 ----- ----- RESID 34 (T): 6.523 0.221 -0.786 1.252 -0.037 1.041 RESID 35 (S): 6.077 ----- 1.218 1.894 0.747 1.320 RESID 36 (R): -7.034 -0.068 0.768 1.974 1.113 0.444 RESID 37 (K): 1.190 0.055 0.770 0.182 0.201 0.109 RESID 38 (V): 0.552 0.013 -0.128 1.144 0.054 0.647 RESID 39 (L): 1.085 ----- -0.858 0.945 0.269 0.048 RESID 40 (G): -4.039 ----- 0.250 0.403 ----- 0.124 RESID 41 (M): 0.415 -0.118 0.154 1.959 1.764 0.342 RESID 42 (I): 1.322 -0.059 -0.521 0.944 1.790 -0.024 RESID 43 (R): -2.202 ----- 3.156 -0.173 -0.783 -0.202 RESID 44 (E): 3.847 -0.089 -0.605 0.752 -0.030 0.609 RESID 45 (A): -0.748 0.255 -0.884 -0.556 -1.071 -0.310 RESID 46 (G): 0.665 ----- 0.051 0.638 ----- 0.321 RESID 47 (I): 0.986 -0.222 -0.238 0.650 0.740 -0.479 RESID 48 (E): 1.051 0.573 ----- -0.721 -1.454 -0.294 RESID 49 (P): ----- -0.079 -1.025 -0.463 -0.006 ----- RESID 50 (H): 0.492 -0.022 -0.585 0.512 -2.888 0.643 RESID 51 (V): 2.274 0.281 0.585 -0.839 1.123 0.030 RESID 52 (I): 0.174 -0.050 1.756 0.966 -0.722 0.329 RESID 53 (E): 3.661 0.521 -0.751 0.728 -1.609 0.719 RESID 54 (Y): 0.311 0.483 -1.663 -3.182 -2.349 -0.046 RESID 55 (M): -1.009 ----- ----- ----- ----- -0.926 RESID 56 (K): ----- ----- 0.795 -0.845 -3.465 ----- RESID 57 (T): -4.019 0.101 ----- ----- 2.424 -0.142 RESID 58 (P): ----- 0.179 0.815 0.066 0.552 ----- RESID 59 (L): -1.748 -0.119 ----- ----- 0.369 0.641 RESID 60 (P): ----- -0.085 1.096 -0.092 -0.357 ----- RESID 61 (R): 4.439 -0.154 0.073 0.805 0.995 0.219 RESID 62 (D): -6.476 -0.160 0.598 -0.053 -0.572 0.121 RESID 63 (M): 0.787 -0.014 -1.029 -0.294 0.352 -0.045 RESID 64 (L): -1.453 -0.064 -0.304 -0.047 -0.704 -0.635 RESID 65 (V): -2.579 -0.125 1.145 1.186 0.027 -0.507 RESID 66 (E): 0.636 0.263 -0.502 -0.484 -0.012 -0.578 RESID 67 (L): 0.913 -0.138 0.179 0.911 -0.394 0.797 RESID 68 (L): 0.930 -0.478 0.748 0.991 -0.091 -0.194 RESID 69 (R): 1.048 -0.276 2.068 1.167 0.268 -0.179 RESID 70 (Q): 1.006 -0.104 1.833 1.227 0.703 0.696 RESID 71 (M): -0.564 0.017 -1.578 -0.292 3.122 0.525 RESID 72 (A): 2.801 -0.506 -0.344 0.805 -5.290 0.617 RESID 73 (I): -6.522 ----- 0.086 0.226 2.400 -0.656 RESID 74 (S): -1.400 0.229 ----- -2.914 0.432 -0.319 RESID 75 (P): ----- 0.391 0.145 0.866 0.068 ----- RESID 76 (R): -5.454 ----- 1.938 1.186 -1.001 0.235 RESID 77 (A): 0.590 -0.275 1.474 2.415 0.066 0.135 RESID 78 (L): -0.779 -0.087 -1.502 -2.450 0.402 0.011 RESID 79 (L): -1.769 0.524 2.075 0.202 5.558 -0.599 RESID 80 (R): -1.359 0.125 -2.148 -0.520 -0.630 0.864 RESID 81 (A): 1.398 -1.718 -1.125 -1.951 -0.327 -1.054 RESID 82 (K): -3.081 0.226 -0.582 -2.291 -0.534 -0.347 RESID 83 (E): -1.181 -0.164 ----- 0.270 1.609 -0.697 RESID 84 (A): ----- 0.306 1.744 -0.107 -0.868 ----- RESID 85 (R): -2.747 0.092 -0.172 -1.791 0.468 1.060 RESID 86 (Y): -1.974 -0.227 -0.079 -0.459 0.439 -1.438 RESID 87 (A): 0.714 0.810 2.225 0.185 0.468 -0.498 RESID 88 (E): 0.693 -0.039 0.184 0.667 0.758 0.461 RESID 89 (L): -2.226 0.049 -0.399 -1.021 0.459 -0.510 RESID 90 (G): 2.045 ----- 1.190 1.472 ----- 0.286 RESID 91 (L): -7.201 -0.245 ----- -1.328 -1.506 -0.478 RESID 92 (D): -1.009 -0.030 -0.755 -0.390 0.199 0.701 RESID 93 (D): -0.087 0.070 -0.637 -2.392 0.550 -0.519 RESID 94 (P): ----- -0.016 2.249 -0.155 -0.014 ----- RESID 95 (A): 2.333 -0.285 1.042 1.218 0.399 0.801 RESID 96 (L): -0.449 -0.077 1.369 0.410 0.499 -0.314 RESID 97 (S): 4.848 -0.405 -0.452 -0.103 -1.027 0.474 RESID 98 (D): -3.374 -0.041 0.121 0.110 -0.493 0.086 RESID 99 (E): -3.867 -0.374 -1.839 0.409 -0.044 -0.262 RESID 100 (V): -0.144 -0.023 0.899 0.481 0.821 -0.692 RESID 101 (L): -0.600 -0.050 ----- -0.030 0.706 -0.338 RESID 102 (I): -1.372 -0.149 -0.046 -0.108 0.791 0.042 RESID 103 (D): -1.805 0.058 0.950 0.081 -0.583 -0.226 RESID 104 (A): -0.199 0.009 0.656 0.335 -1.053 0.360 RESID 105 (M): -3.088 -0.120 -1.440 0.193 2.264 -0.184 RESID 106 (I): 1.765 0.185 0.519 -1.510 0.114 -0.870 RESID 107 (S): -1.489 -0.036 -0.294 0.593 -0.128 0.496 RESID 108 (N): -3.487 0.339 ----- -1.105 1.573 -0.081 RESID 109 (P): ----- 0.442 ----- 0.787 0.420 ----- RESID 110 (V): 0.348 0.203 -1.147 1.061 0.126 0.254 RESID 111 (L): 3.561 ----- ----- 0.131 2.411 1.188 RESID 112 (M): -1.418 -0.149 ----- -0.344 3.650 0.264 RESID 113 (N): 2.324 -0.179 -5.521 -0.951 -1.763 0.813 RESID 114 (R): -7.147 ----- ----- -5.500 1.239 -0.321 RESID 115 (P): ----- 0.240 -0.621 0.335 2.562 ----- RESID 116 (V): -2.486 0.683 0.001 0.923 -2.990 -1.014 RESID 117 (V): 1.490 0.351 ----- -0.288 0.128 -0.468 RESID 118 (V): -3.354 ----- 1.117 0.141 3.519 -0.146 RESID 119 (T): -0.114 0.387 ----- 0.740 -0.910 0.506 RESID 120 (P): ----- 0.033 0.773 0.581 0.547 ----- RESID 121 (K): -5.331 -0.221 0.319 1.352 -0.121 0.371 RESID 122 (G): 1.606 ----- -2.377 0.201 ----- 0.254 RESID 123 (V): -2.433 0.261 0.890 -1.376 -0.955 -0.391 RESID 124 (R): -2.335 0.069 0.341 0.654 1.258 -0.287 RESID 125 (L): 3.191 0.385 -1.331 -1.547 -1.414 0.203 RESID 126 (C): 7.452 0.287 -2.467 0.527 -0.510 -0.100 RESID 127 (R): -1.450 -0.494 ----- -0.249 2.162 -0.216 RESID 128 (P): ----- ----- 0.068 0.734 2.374 ----- RESID 129 (A): 2.902 -0.161 -2.301 0.006 1.421 0.760 RESID 130 (E): -6.521 -0.141 -0.880 0.540 -1.201 0.722 RESID 131 (T): 1.890 0.067 -0.851 0.172 1.116 0.393 RESID 132 (V): -2.817 0.196 -1.111 -1.584 0.708 0.419 RESID 133 (Q): -0.441 -0.182 0.497 0.056 -0.571 -0.162 RESID 134 (E): -3.653 -0.011 -1.764 -0.522 0.047 -0.347 RESID 135 (L): -4.273 0.030 -0.901 -2.188 0.732 -0.152 DATA CS_STAT_INFO N RMS: 3.104 ppm Count: 110 Average Difference: 0.546 +/- 3.070 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 118 Average Difference: -0.033 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 1.259 ppm Count: 104 Average Difference: -0.034 +/- 1.265 ppm DATA CS_STAT_INFO CA RMS: 1.169 ppm Count: 122 Average Difference: -0.089 +/- 1.170 ppm DATA CS_STAT_INFO CB RMS: 1.579 ppm Count: 117 Average Difference: -0.264 +/- 1.564 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 110 Average Difference: -0.026 +/- 0.522 ppm