For BMRB entry 18001: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 3.970 3.970 4.417 -0.447 RESID 2 (A): CA 51.900 51.900 52.069 -0.169 RESID 2 (A): CB 20.300 20.300 19.703 0.598 RESID 3 (D): HA 4.730 4.730 4.777 -0.047 RESID 3 (D): C 176.300 176.300 175.211 1.089 RESID 3 (D): CA 53.600 53.600 53.769 -0.169 RESID 3 (D): CB 41.500 41.500 42.354 -0.854 RESID 4 (I): N 123.600 123.600 122.895 0.705 RESID 4 (I): HA 3.840 3.840 4.008 -0.168 RESID 4 (I): C 176.900 176.900 177.716 -0.816 RESID 4 (I): CA 63.800 63.800 62.616 1.184 RESID 4 (I): CB 38.500 38.500 37.603 0.896 RESID 4 (I): H 8.430 8.430 8.646 -0.216 RESID 5 (I): N 120.000 120.000 121.593 -1.593 RESID 5 (I): HA 3.740 3.740 3.714 0.026 RESID 5 (I): C 179.400 179.400 178.247 1.153 RESID 5 (I): CA 64.200 64.200 64.109 0.091 RESID 5 (I): CB 35.800 35.800 36.146 -0.346 RESID 5 (I): H 7.840 7.840 7.919 -0.079 RESID 6 (A): N 124.500 124.500 120.536 3.964 RESID 6 (A): HA 4.100 4.100 4.218 -0.118 RESID 6 (A): C 180.000 180.000 179.505 0.495 RESID 6 (A): CA 55.100 55.100 55.000 0.100 RESID 6 (A): CB 18.500 18.500 18.061 0.439 RESID 6 (A): H 8.040 8.040 8.364 -0.324 RESID 7 (R): N 119.200 119.200 117.825 1.375 RESID 7 (R): HA 4.090 4.090 4.164 -0.074 RESID 7 (R): C 179.800 179.800 177.848 1.952 RESID 7 (R): CA 59.200 59.200 57.993 1.207 RESID 7 (R): CB 30.000 30.000 29.391 0.609 RESID 7 (R): H 8.080 8.080 7.490 0.590 RESID 8 (L): N 120.100 120.100 118.921 1.179 RESID 8 (L): HA 4.100 4.100 4.099 0.001 RESID 8 (L): C 179.400 179.400 179.243 0.157 RESID 8 (L): CA 58.100 58.100 57.296 0.804 RESID 8 (L): CB 41.000 41.000 41.766 -0.766 RESID 8 (L): H 8.220 8.220 8.042 0.178 RESID 9 (R): N 120.700 120.700 119.112 1.588 RESID 9 (R): HA 4.010 4.010 4.202 -0.192 RESID 9 (R): C 180.800 180.800 178.409 2.391 RESID 9 (R): CA 59.800 59.800 58.707 1.093 RESID 9 (R): CB 29.800 29.800 29.610 0.190 RESID 9 (R): H 8.010 8.010 7.557 0.453 RESID 10 (E): N 119.700 119.700 116.572 3.128 RESID 10 (E): HA 4.150 4.150 4.201 -0.051 RESID 10 (E): C 176.900 176.900 176.914 -0.014 RESID 10 (E): CA 58.700 58.700 57.328 1.372 RESID 10 (E): CB 29.400 29.400 29.027 0.373 RESID 10 (E): H 7.970 7.970 7.976 -0.006 RESID 11 (D): N 117.800 117.800 119.753 -1.953 RESID 11 (D): HA 5.210 5.210 4.671 0.539 RESID 11 (D): C 177.000 177.000 176.526 0.474 RESID 11 (D): CA 53.300 53.300 54.404 -1.104 RESID 11 (D): CB 42.700 42.700 41.426 1.274 RESID 11 (D): H 7.630 7.630 7.605 0.025 RESID 12 (G): N 107.600 107.600 107.197 0.403 RESID 12 (G): C 173.800 173.800 174.614 -0.814 RESID 12 (G): CA 47.600 47.600 45.307 2.293 RESID 12 (G): H 8.010 8.010 7.626 0.384 RESID 13 (I): N 120.200 120.200 119.922 0.278 RESID 13 (I): HA 4.880 4.880 4.131 0.749 RESID 13 (I): C 175.000 175.000 173.846 1.154 RESID 13 (I): CA 60.400 60.400 60.732 -0.332 RESID 13 (I): CB 40.900 40.900 38.961 1.939 RESID 13 (I): H 8.000 8.000 7.547 0.453 RESID 14 (Q): N 126.100 126.100 121.358 4.742 RESID 14 (Q): HA 4.570 4.570 4.638 -0.068 RESID 14 (Q): C 174.900 174.900 173.716 1.184 RESID 14 (Q): CA 54.100 54.100 54.954 -0.854 RESID 14 (Q): CB 29.700 29.700 32.234 -2.534 RESID 14 (Q): H 9.130 9.130 8.170 0.960 RESID 15 (K): N 127.900 127.900 124.457 3.443 RESID 15 (K): HA 4.690 4.690 3.645 1.045 RESID 15 (K): C 174.600 174.600 175.123 -0.523 RESID 15 (K): CA 55.500 55.500 54.926 0.574 RESID 15 (K): CB 34.900 34.900 32.727 2.173 RESID 15 (K): H 8.670 8.670 8.076 0.594 RESID 16 (R): N 128.000 128.000 121.673 6.327 RESID 16 (R): HA 4.470 4.470 4.300 0.170 RESID 16 (R): C 174.900 174.900 173.922 0.978 RESID 16 (R): CA 55.000 55.000 55.317 -0.317 RESID 16 (R): CB 33.300 33.300 32.983 0.318 RESID 16 (R): H 8.800 8.800 8.017 0.783 RESID 17 (V): N 127.300 127.300 125.672 1.628 RESID 17 (V): HA 3.640 3.640 4.088 -0.448 RESID 17 (V): C 175.400 175.400 175.482 -0.082 RESID 17 (V): CA 64.700 64.700 61.567 3.133 RESID 17 (V): CB 31.600 31.600 33.047 -1.446 RESID 17 (V): H 9.080 9.080 8.365 0.715 RESID 18 (I): N 131.000 131.000 128.127 2.873 RESID 18 (I): HA 3.990 3.990 3.946 0.044 RESID 18 (I): C 175.800 175.800 176.567 -0.767 RESID 18 (I): CA 61.900 61.900 63.727 -1.827 RESID 18 (I): CB 38.300 38.300 38.525 -0.225 RESID 18 (I): H 8.860 8.860 8.702 0.158 RESID 19 (Q): N 120.600 120.600 118.828 1.772 RESID 19 (Q): HA 4.570 4.570 4.553 0.017 RESID 19 (Q): C 174.200 174.200 174.509 -0.309 RESID 19 (Q): CA 54.700 54.700 54.402 0.298 RESID 19 (Q): CB 33.400 33.400 30.162 3.238 RESID 19 (Q): H 8.260 8.260 7.690 0.570 RESID 20 (E): N 126.600 126.600 126.541 0.059 RESID 20 (E): HA 4.150 4.150 4.222 -0.072 RESID 20 (E): C 177.800 177.800 176.633 1.167 RESID 20 (E): CA 57.100 57.100 56.678 0.422 RESID 20 (E): CB 30.100 30.100 29.782 0.318 RESID 20 (E): H 8.880 8.880 8.897 -0.017 RESID 21 (G): N 109.100 109.100 113.106 -4.006 RESID 21 (G): C 171.600 171.600 173.691 -2.091 RESID 21 (G): CA 43.600 43.600 45.108 -1.508 RESID 21 (G): H 9.540 9.540 8.171 1.369 RESID 22 (R): N 117.200 117.200 120.624 -3.424 RESID 22 (R): HA 4.690 4.690 4.468 0.222 RESID 22 (R): C 176.200 176.200 174.949 1.251 RESID 22 (R): CA 54.400 54.400 55.642 -1.242 RESID 22 (R): CB 33.200 33.200 32.589 0.611 RESID 22 (R): H 8.500 8.500 7.854 0.646 RESID 23 (G): N 108.200 108.200 111.649 -3.449 RESID 23 (G): C 174.100 174.100 173.416 0.684 RESID 23 (G): CA 45.100 45.100 44.404 0.696 RESID 23 (G): H 8.600 8.600 8.468 0.132 RESID 24 (E): N 120.000 120.000 121.580 -1.580 RESID 24 (E): HA 4.420 4.420 4.512 -0.092 RESID 24 (E): C 177.000 177.000 176.075 0.925 RESID 24 (E): CA 54.800 54.800 55.290 -0.490 RESID 24 (E): CB 30.900 30.900 30.666 0.234 RESID 24 (E): H 8.510 8.510 8.562 -0.052 RESID 25 (L): N 126.400 126.400 127.308 -0.908 RESID 25 (L): HA 4.300 4.300 4.571 -0.271 RESID 25 (L): C 175.000 175.000 175.771 -0.771 RESID 25 (L): CA 54.100 54.100 52.627 1.473 RESID 25 (L): CB 42.200 42.200 41.337 0.863 RESID 25 (L): H 8.830 8.830 8.483 0.347 RESID 26 (P): HA 4.210 4.210 4.541 -0.331 RESID 26 (P): C 173.800 173.800 176.509 -2.709 RESID 26 (P): CA 62.400 62.400 62.083 0.317 RESID 26 (P): CB 31.300 31.300 32.822 -1.522 RESID 27 (D): N 118.700 118.700 117.806 0.894 RESID 27 (D): HA 4.520 4.520 4.446 0.074 RESID 27 (D): C 176.800 176.800 176.839 -0.039 RESID 27 (D): CA 54.000 54.000 56.186 -2.186 RESID 27 (D): CB 40.300 40.300 41.012 -0.712 RESID 27 (D): H 8.240 8.240 8.478 -0.238 RESID 28 (F): N 119.300 119.300 114.654 4.646 RESID 28 (F): HA 4.010 4.010 4.083 -0.073 RESID 28 (F): C 174.800 174.800 173.908 0.892 RESID 28 (F): CA 60.100 60.100 59.203 0.897 RESID 28 (F): CB 38.300 38.300 36.374 1.926 RESID 28 (F): H 8.030 8.030 8.348 -0.318 RESID 29 (Q): N 117.700 117.700 117.442 0.258 RESID 29 (Q): HA 4.420 4.420 4.650 -0.230 RESID 29 (Q): C 176.000 176.000 174.746 1.254 RESID 29 (Q): CA 55.000 55.000 53.603 1.397 RESID 29 (Q): CB 31.200 31.200 31.532 -0.332 RESID 29 (Q): H 8.220 8.220 7.554 0.666 RESID 30 (D): N 123.300 123.300 120.821 2.479 RESID 30 (D): HA 4.180 4.180 4.627 -0.447 RESID 30 (D): C 177.000 177.000 177.116 -0.116 RESID 30 (D): CA 56.600 56.600 55.201 1.399 RESID 30 (D): CB 40.100 40.100 40.214 -0.114 RESID 30 (D): H 8.850 8.850 8.511 0.339 RESID 31 (G): N 110.900 110.900 113.419 -2.519 RESID 31 (G): C 175.500 175.500 173.048 2.452 RESID 31 (G): CA 45.100 45.100 44.925 0.175 RESID 31 (G): H 8.950 8.950 8.957 -0.007 RESID 32 (T): N 123.400 123.400 115.560 7.840 RESID 32 (T): HA 4.430 4.430 4.466 -0.036 RESID 32 (T): C 172.100 172.100 172.780 -0.680 RESID 32 (T): CA 65.600 65.600 61.987 3.613 RESID 32 (T): CB 69.400 69.400 71.072 -1.672 RESID 32 (T): H 8.600 8.600 7.401 1.199 RESID 33 (K): N 127.800 127.800 129.132 -1.332 RESID 33 (K): HA 5.040 5.040 4.372 0.668 RESID 33 (K): C 175.000 175.000 174.918 0.082 RESID 33 (K): CA 55.000 55.000 54.966 0.034 RESID 33 (K): CB 34.600 34.600 32.541 2.059 RESID 33 (K): H 9.140 9.140 8.119 1.021 RESID 34 (A): N 134.600 134.600 131.361 3.239 RESID 34 (A): HA 5.330 5.330 4.773 0.557 RESID 34 (A): C 175.100 175.100 176.032 -0.932 RESID 34 (A): CA 50.500 50.500 50.907 -0.407 RESID 34 (A): CB 21.700 21.700 20.451 1.249 RESID 34 (A): H 9.570 9.570 8.540 1.030 RESID 35 (T): N 120.100 120.100 122.926 -2.826 RESID 35 (T): HA 5.370 5.370 5.010 0.360 RESID 35 (T): C 173.800 173.800 173.555 0.245 RESID 35 (T): CA 61.900 61.900 61.686 0.214 RESID 35 (T): CB 69.700 69.700 69.659 0.041 RESID 35 (T): H 9.090 9.090 8.505 0.585 RESID 36 (F): N 122.200 122.200 123.493 -1.293 RESID 36 (F): HA 5.460 5.460 5.104 0.356 RESID 36 (F): C 173.200 173.200 173.034 0.166 RESID 36 (F): CA 55.500 55.500 55.755 -0.255 RESID 36 (F): CB 41.600 41.600 40.809 0.791 RESID 36 (F): H 8.810 8.810 8.014 0.796 RESID 37 (H): N 118.700 118.700 117.814 0.886 RESID 37 (H): HA 5.310 5.310 5.120 0.190 RESID 37 (H): C 175.600 175.600 175.243 0.357 RESID 37 (H): CA 55.300 55.300 56.349 -1.049 RESID 37 (H): CB 34.400 34.400 32.907 1.493 RESID 37 (H): H 8.740 8.740 8.751 -0.011 RESID 38 (Y): N 118.000 118.000 116.773 1.227 RESID 38 (Y): HA 6.240 6.240 5.182 1.058 RESID 38 (Y): C 174.000 174.000 173.344 0.656 RESID 38 (Y): CA 55.700 55.700 56.431 -0.731 RESID 38 (Y): CB 44.300 44.300 41.837 2.463 RESID 38 (Y): H 9.530 9.530 9.541 -0.011 RESID 39 (R): N 120.600 120.600 124.946 -4.346 RESID 39 (R): HA 5.360 5.360 4.710 0.650 RESID 39 (R): C 175.200 175.200 175.002 0.198 RESID 39 (R): CA 55.100 55.100 55.136 -0.036 RESID 39 (R): CB 34.700 34.700 33.434 1.266 RESID 39 (R): H 9.340 9.340 8.357 0.983 RESID 40 (T): N 123.200 123.200 119.252 3.948 RESID 40 (T): HA 5.480 5.480 5.024 0.456 RESID 40 (T): C 173.600 173.600 173.801 -0.201 RESID 40 (T): CA 61.300 61.300 60.736 0.564 RESID 40 (T): CB 70.100 70.100 68.931 1.169 RESID 40 (T): H 9.220 9.220 8.035 1.185 RESID 41 (L): N 128.300 128.300 122.583 5.717 RESID 41 (L): HA 5.280 5.280 5.193 0.087 RESID 41 (L): C 176.700 176.700 175.031 1.669 RESID 41 (L): CA 53.700 53.700 53.000 0.700 RESID 41 (L): CB 44.800 44.800 45.875 -1.075 RESID 41 (L): H 9.770 9.770 8.417 1.353 RESID 42 (H): N 118.700 118.700 119.709 -1.009 RESID 42 (H): HA 4.420 4.420 4.648 -0.228 RESID 42 (H): C 175.700 175.700 175.983 -0.283 RESID 42 (H): CA 57.600 57.600 57.772 -0.172 RESID 42 (H): CB 31.500 31.500 30.509 0.991 RESID 42 (H): H 8.230 8.230 8.664 -0.434 RESID 43 (S): N 115.100 115.100 119.950 -4.850 RESID 43 (S): HA 4.370 4.370 4.299 0.071 RESID 43 (S): C 174.800 174.800 175.442 -0.642 RESID 43 (S): CA 57.900 57.900 61.388 -3.488 RESID 43 (S): CB 63.300 63.300 63.564 -0.264 RESID 43 (S): H 8.740 8.740 8.974 -0.234 RESID 44 (D): N 120.800 120.800 118.302 2.498 RESID 44 (D): HA 4.610 4.610 4.798 -0.188 RESID 44 (D): C 176.200 176.200 176.537 -0.337 RESID 44 (D): CA 53.100 53.100 54.327 -1.227 RESID 44 (D): CB 40.900 40.900 41.520 -0.620 RESID 44 (D): H 8.020 8.020 8.551 -0.531 RESID 45 (D): N 118.700 118.700 120.506 -1.806 RESID 45 (D): HA 4.360 4.360 4.436 -0.076 RESID 45 (D): C 177.400 177.400 176.743 0.657 RESID 45 (D): CA 56.300 56.300 56.381 -0.081 RESID 45 (D): CB 40.500 40.500 41.135 -0.635 RESID 45 (D): H 8.140 8.140 8.452 -0.312 RESID 46 (E): N 118.700 118.700 118.647 0.053 RESID 46 (E): HA 4.120 4.120 4.331 -0.211 RESID 46 (E): C 177.300 177.300 177.234 0.066 RESID 46 (E): CA 57.800 57.800 56.930 0.870 RESID 46 (E): CB 29.700 29.700 30.762 -1.062 RESID 46 (E): H 8.290 8.290 8.149 0.141 RESID 47 (G): N 109.200 109.200 108.345 0.855 RESID 47 (G): C 174.700 174.700 174.733 -0.033 RESID 47 (G): CA 46.800 46.800 45.407 1.393 RESID 47 (G): H 8.000 8.000 8.278 -0.278 RESID 48 (T): N 117.500 117.500 114.314 3.186 RESID 48 (T): HA 3.940 3.940 4.314 -0.374 RESID 48 (T): C 174.500 174.500 173.636 0.864 RESID 48 (T): CA 64.200 64.200 62.114 2.086 RESID 48 (T): CB 68.800 68.800 69.949 -1.149 RESID 48 (T): H 8.730 8.730 7.638 1.092 RESID 49 (V): N 127.100 127.100 128.785 -1.685 RESID 49 (V): HA 4.180 4.180 4.128 0.052 RESID 49 (V): C 176.800 176.800 175.929 0.871 RESID 49 (V): CA 63.000 63.000 61.497 1.503 RESID 49 (V): CB 32.700 32.700 32.002 0.698 RESID 49 (V): H 8.560 8.560 8.639 -0.079 RESID 50 (L): N 129.000 129.000 126.403 2.597 RESID 50 (L): HA 4.390 4.390 4.609 -0.219 RESID 50 (L): C 175.700 175.700 176.945 -1.245 RESID 50 (L): CA 57.000 57.000 55.954 1.046 RESID 50 (L): CB 44.200 44.200 42.919 1.282 RESID 50 (L): H 9.270 9.270 8.392 0.878 RESID 51 (D): N 113.700 113.700 119.780 -6.080 RESID 51 (D): HA 5.090 5.090 4.858 0.232 RESID 51 (D): C 174.300 174.300 173.701 0.599 RESID 51 (D): CA 54.500 54.500 53.458 1.042 RESID 51 (D): CB 48.400 48.400 44.397 4.003 RESID 51 (D): H 7.360 7.360 7.928 -0.568 RESID 52 (D): N 120.000 120.000 120.049 -0.049 RESID 52 (D): HA 5.160 5.160 4.642 0.518 RESID 52 (D): C 177.000 177.000 175.214 1.786 RESID 52 (D): CA 53.300 53.300 53.641 -0.341 RESID 52 (D): CB 43.400 43.400 43.346 0.054 RESID 52 (D): H 8.330 8.330 7.961 0.369 RESID 53 (S): N 123.900 123.900 120.578 3.322 RESID 53 (S): HA 4.430 4.430 4.603 -0.173 RESID 53 (S): C 177.300 177.300 176.363 0.937 RESID 53 (S): CA 62.700 62.700 59.456 3.244 RESID 53 (S): CB 61.200 61.200 64.838 -3.638 RESID 53 (S): H 8.930 8.930 8.193 0.737 RESID 54 (R): N 123.800 123.800 121.808 1.992 RESID 54 (R): HA 3.550 3.550 3.687 -0.137 RESID 54 (R): C 179.500 179.500 177.697 1.803 RESID 54 (R): CA 59.700 59.700 57.580 2.120 RESID 54 (R): CB 29.100 29.100 28.212 0.888 RESID 54 (R): H 8.430 8.430 7.978 0.452 RESID 55 (A): N 121.900 121.900 121.939 -0.039 RESID 55 (A): HA 4.100 4.100 4.107 -0.007 RESID 55 (A): C 179.100 179.100 178.711 0.389 RESID 55 (A): CA 54.400 54.400 54.230 0.170 RESID 55 (A): CB 18.000 18.000 18.500 -0.500 RESID 55 (A): H 7.460 7.460 8.167 -0.707 RESID 56 (R): N 115.000 115.000 116.963 -1.963 RESID 56 (R): HA 4.430 4.430 4.358 0.072 RESID 56 (R): C 177.300 177.300 177.171 0.129 RESID 56 (R): CA 56.700 56.700 55.516 1.184 RESID 56 (R): CB 30.900 30.900 30.617 0.282 RESID 56 (R): H 7.490 7.490 7.574 -0.084 RESID 57 (G): N 106.700 106.700 108.711 -2.011 RESID 57 (G): C 173.600 173.600 174.821 -1.221 RESID 57 (G): CA 46.000 46.000 45.513 0.487 RESID 57 (G): H 7.750 7.750 7.679 0.071 RESID 58 (K): N 120.200 120.200 120.756 -0.556 RESID 58 (K): HA 4.850 4.850 4.875 -0.025 RESID 58 (K): C 172.900 172.900 174.656 -1.756 RESID 58 (K): CA 53.800 53.800 52.751 1.049 RESID 58 (K): CB 34.400 34.400 33.529 0.871 RESID 58 (K): H 7.580 7.580 7.830 -0.250 RESID 59 (P): HA 4.050 4.050 4.240 -0.190 RESID 59 (P): C 175.700 175.700 176.484 -0.784 RESID 59 (P): CA 62.400 62.400 61.964 0.436 RESID 59 (P): CB 31.400 31.400 32.114 -0.713 RESID 60 (M): N 121.300 121.300 120.670 0.630 RESID 60 (M): HA 4.350 4.350 4.693 -0.343 RESID 60 (M): C 173.400 173.400 175.339 -1.939 RESID 60 (M): CA 53.600 53.600 54.014 -0.414 RESID 60 (M): CB 31.900 31.900 33.413 -1.513 RESID 60 (M): H 8.300 8.300 8.132 0.168 RESID 61 (E): N 119.700 119.700 119.395 0.305 RESID 61 (E): HA 5.190 5.190 4.700 0.490 RESID 61 (E): C 175.200 175.200 175.234 -0.034 RESID 61 (E): CA 54.000 54.000 55.894 -1.894 RESID 61 (E): CB 32.900 32.900 31.792 1.108 RESID 61 (E): H 7.480 7.480 8.292 -0.812 RESID 62 (L): N 124.200 124.200 126.629 -2.429 RESID 62 (L): HA 4.520 4.520 4.330 0.190 RESID 62 (L): C 174.200 174.200 174.672 -0.472 RESID 62 (L): CA 54.600 54.600 53.640 0.960 RESID 62 (L): CB 47.200 47.200 44.867 2.333 RESID 62 (L): H 9.000 9.000 8.511 0.489 RESID 63 (I): N 125.700 125.700 125.786 -0.086 RESID 63 (I): HA 4.860 4.860 4.402 0.458 RESID 63 (I): C 176.200 176.200 176.035 0.165 RESID 63 (I): CA 59.600 59.600 59.619 -0.019 RESID 63 (I): CB 37.600 37.600 38.664 -1.064 RESID 63 (I): H 8.710 8.710 8.389 0.321 RESID 64 (I): N 130.100 130.100 128.305 1.795 RESID 64 (I): HA 3.770 3.770 4.117 -0.347 RESID 64 (I): C 178.100 178.100 176.599 1.501 RESID 64 (I): CA 60.500 60.500 60.169 0.331 RESID 64 (I): CB 35.500 35.500 35.993 -0.493 RESID 64 (I): H 9.170 9.170 8.615 0.555 RESID 65 (G): N 117.300 117.300 116.196 1.104 RESID 65 (G): C 175.600 175.600 173.917 1.683 RESID 65 (G): CA 45.800 45.800 46.555 -0.755 RESID 65 (G): H 9.370 9.370 8.718 0.652 RESID 66 (K): N 119.500 119.500 118.062 1.438 RESID 66 (K): HA 4.500 4.500 4.360 0.140 RESID 66 (K): C 176.300 176.300 176.592 -0.292 RESID 66 (K): CA 54.700 54.700 56.126 -1.426 RESID 66 (K): CB 31.000 31.000 33.251 -2.251 RESID 66 (K): H 7.900 7.900 7.944 -0.044 RESID 67 (K): N 119.100 119.100 120.208 -1.108 RESID 67 (K): HA 3.990 3.990 4.367 -0.377 RESID 67 (K): C 176.200 176.200 176.446 -0.246 RESID 67 (K): CA 56.200 56.200 57.303 -1.103 RESID 67 (K): CB 28.800 28.800 32.900 -4.100 RESID 67 (K): H 9.080 9.080 8.045 1.035 RESID 68 (F): N 121.700 121.700 120.075 1.625 RESID 68 (F): HA 4.390 4.390 4.422 -0.032 RESID 68 (F): C 177.700 177.700 175.856 1.844 RESID 68 (F): CA 59.700 59.700 58.663 1.037 RESID 68 (F): CB 40.100 40.100 39.980 0.120 RESID 68 (F): H 8.310 8.310 8.021 0.289 RESID 69 (K): N 122.800 122.800 125.655 -2.855 RESID 69 (K): HA 3.710 3.710 4.323 -0.613 RESID 69 (K): C 173.900 173.900 175.936 -2.036 RESID 69 (K): CA 58.200 58.200 57.428 0.772 RESID 69 (K): CB 32.500 32.500 32.428 0.072 RESID 69 (K): H 7.030 7.030 8.335 -1.305 RESID 70 (L): N 117.500 117.500 121.804 -4.304 RESID 70 (L): HA 4.900 4.900 4.710 0.190 RESID 70 (L): CA 50.600 50.600 52.337 -1.737 RESID 70 (L): CB 42.900 42.900 42.245 0.655 RESID 70 (L): H 5.740 5.740 7.991 -2.251 RESID 71 (P): HA 4.410 4.410 4.707 -0.297 RESID 71 (P): C 179.300 179.300 178.316 0.984 RESID 71 (P): CA 65.800 65.800 64.365 1.435 RESID 71 (P): CB 32.300 32.300 32.210 0.090 RESID 72 (V): N 116.600 116.600 118.875 -2.275 RESID 72 (V): HA 4.030 4.030 3.733 0.297 RESID 72 (V): C 176.800 176.800 177.152 -0.352 RESID 72 (V): CA 64.200 64.200 65.533 -1.333 RESID 72 (V): CB 30.800 30.800 31.753 -0.953 RESID 72 (V): H 8.870 8.870 8.090 0.780 RESID 73 (W): N 119.900 119.900 119.473 0.427 RESID 73 (W): HA 4.200 4.200 4.134 0.066 RESID 73 (W): C 177.700 177.700 178.124 -0.424 RESID 73 (W): CA 59.500 59.500 60.609 -1.109 RESID 73 (W): CB 28.300 28.300 28.292 0.008 RESID 73 (W): H 7.800 7.800 8.122 -0.322 RESID 74 (E): N 118.000 118.000 117.634 0.366 RESID 74 (E): HA 3.590 3.590 4.035 -0.445 RESID 74 (E): C 177.100 177.100 179.035 -1.935 RESID 74 (E): CA 60.800 60.800 59.508 1.292 RESID 74 (E): CB 29.300 29.300 29.381 -0.081 RESID 74 (E): H 7.320 7.320 7.816 -0.496 RESID 75 (T): N 114.400 114.400 116.656 -2.256 RESID 75 (T): HA 3.600 3.600 3.965 -0.365 RESID 75 (T): CA 66.100 66.100 66.044 0.056 RESID 75 (T): CB 68.800 68.800 68.710 0.090 RESID 75 (T): H 7.450 7.450 7.481 -0.031 RESID 76 (I): N 112.600 112.600 120.791 -8.191 RESID 76 (I): H 7.830 7.830 7.956 -0.126 RESID 77 (V): N 122.300 122.300 116.076 6.224 RESID 77 (V): HA 3.040 3.040 3.689 -0.649 RESID 77 (V): C 175.700 175.700 176.878 -1.178 RESID 77 (V): CA 66.200 66.200 62.688 3.513 RESID 77 (V): CB 30.700 30.700 29.699 1.001 RESID 77 (V): H 7.720 7.720 7.628 0.092 RESID 78 (C): N 110.600 110.600 120.167 -9.567 RESID 78 (C): HA 2.130 2.130 2.848 -0.718 RESID 78 (C): C 172.800 172.800 175.919 -3.119 RESID 78 (C): CA 59.900 59.900 60.643 -0.743 RESID 78 (C): CB 26.100 26.100 27.201 -1.101 RESID 78 (C): H 6.270 6.270 7.739 -1.469 RESID 79 (T): N 106.300 106.300 112.634 -6.334 RESID 79 (T): HA 4.480 4.480 4.107 0.373 RESID 79 (T): C 174.400 174.400 174.381 0.019 RESID 79 (T): CA 61.100 61.100 63.642 -2.542 RESID 79 (T): CB 70.800 70.800 68.970 1.830 RESID 79 (T): H 7.000 7.000 7.687 -0.687 RESID 80 (M): N 122.800 122.800 121.562 1.238 RESID 80 (M): HA 4.630 4.630 4.881 -0.251 RESID 80 (M): C 173.300 173.300 174.893 -1.593 RESID 80 (M): CA 56.500 56.500 54.920 1.580 RESID 80 (M): CB 35.800 35.800 35.010 0.790 RESID 80 (M): H 7.440 7.440 7.178 0.262 RESID 81 (R): N 115.000 115.000 119.433 -4.433 RESID 81 (R): HA 4.380 4.380 4.650 -0.270 RESID 81 (R): C 177.300 177.300 175.416 1.884 RESID 81 (R): CA 55.100 55.100 53.855 1.245 RESID 81 (R): CB 33.700 33.700 32.468 1.232 RESID 81 (R): H 7.260 7.260 8.335 -1.075 RESID 82 (E): N 119.400 119.400 120.423 -1.023 RESID 82 (E): HA 3.470 3.470 4.163 -0.693 RESID 82 (E): C 176.300 176.300 177.070 -0.770 RESID 82 (E): CA 60.100 60.100 58.697 1.403 RESID 82 (E): CB 30.100 30.100 28.811 1.289 RESID 82 (E): H 8.760 8.760 8.988 -0.228 RESID 83 (G): N 111.800 111.800 112.156 -0.356 RESID 83 (G): C 173.500 173.500 173.694 -0.194 RESID 83 (G): CA 45.500 45.500 44.982 0.518 RESID 83 (G): H 8.240 8.240 8.388 -0.148 RESID 84 (E): N 122.600 122.600 120.649 1.951 RESID 84 (E): HA 4.350 4.350 4.943 -0.593 RESID 84 (E): C 175.200 175.200 174.652 0.548 RESID 84 (E): CA 56.000 56.000 55.028 0.972 RESID 84 (E): CB 33.900 33.900 32.275 1.625 RESID 84 (E): H 7.890 7.890 7.991 -0.101 RESID 85 (I): N 123.800 123.800 125.329 -1.529 RESID 85 (I): HA 5.160 5.160 4.634 0.526 RESID 85 (I): C 175.700 175.700 174.026 1.674 RESID 85 (I): CA 60.400 60.400 60.216 0.184 RESID 85 (I): CB 39.900 39.900 39.883 0.017 RESID 85 (I): H 8.840 8.840 8.394 0.446 RESID 86 (A): N 129.100 129.100 130.395 -1.295 RESID 86 (A): HA 4.880 4.880 4.923 -0.043 RESID 86 (A): C 173.600 173.600 174.743 -1.143 RESID 86 (A): CA 50.800 50.800 50.698 0.102 RESID 86 (A): CB 24.200 24.200 22.715 1.486 RESID 86 (A): H 9.110 9.110 8.563 0.547 RESID 87 (Q): N 116.800 116.800 122.331 -5.531 RESID 87 (Q): HA 5.470 5.470 5.155 0.315 RESID 87 (Q): C 174.900 174.900 174.631 0.269 RESID 87 (Q): CA 53.600 53.600 53.615 -0.015 RESID 87 (Q): CB 31.800 31.800 30.761 1.039 RESID 87 (Q): H 8.720 8.720 8.018 0.702 RESID 88 (F): N 120.100 120.100 117.772 2.328 RESID 88 (F): HA 5.250 5.250 4.951 0.299 RESID 88 (F): C 174.300 174.300 173.090 1.210 RESID 88 (F): CA 55.600 55.600 57.375 -1.775 RESID 88 (F): CB 41.100 41.100 40.818 0.282 RESID 88 (F): H 9.050 9.050 7.892 1.158 RESID 89 (L): N 129.500 129.500 117.595 11.905 RESID 89 (L): HA 4.850 4.850 5.515 -0.665 RESID 89 (L): C 176.600 176.600 176.693 -0.093 RESID 89 (L): CA 55.200 55.200 54.043 1.157 RESID 89 (L): CB 42.300 42.300 42.563 -0.263 RESID 89 (L): H 9.000 9.000 8.790 0.210 RESID 90 (C): N 127.300 127.300 119.821 7.479 RESID 90 (C): HA 5.130 5.130 4.831 0.299 RESID 90 (C): C 172.600 172.600 173.898 -1.298 RESID 90 (C): CA 58.800 58.800 57.782 1.018 RESID 90 (C): CB 30.500 30.500 31.430 -0.930 RESID 90 (C): H 9.210 9.210 8.275 0.935 RESID 91 (D): N 119.900 119.900 122.556 -2.656 RESID 91 (D): HA 4.520 4.520 4.718 -0.198 RESID 91 (D): C 175.900 175.900 178.143 -2.243 RESID 91 (D): CA 54.600 54.600 54.682 -0.082 RESID 91 (D): CB 43.000 43.000 42.739 0.261 RESID 91 (D): H 8.410 8.410 8.822 -0.412 RESID 92 (I): N 118.600 118.600 122.915 -4.315 RESID 92 (I): HA 3.480 3.480 3.788 -0.308 RESID 92 (I): C 177.900 177.900 177.122 0.778 RESID 92 (I): CA 65.500 65.500 63.795 1.705 RESID 92 (I): CB 38.800 38.800 37.581 1.219 RESID 92 (I): H 8.300 8.300 8.451 -0.151 RESID 93 (K): N 116.400 116.400 119.016 -2.616 RESID 93 (K): HA 4.110 4.110 3.907 0.203 RESID 93 (K): C 177.500 177.500 177.980 -0.480 RESID 93 (K): CA 58.800 58.800 58.808 -0.008 RESID 93 (K): CB 30.800 30.800 31.865 -1.065 RESID 93 (K): H 8.560 8.560 7.775 0.785 RESID 94 (H): N 115.700 115.700 115.798 -0.098 RESID 94 (H): HA 4.780 4.780 4.655 0.125 RESID 94 (H): C 178.400 178.400 176.938 1.462 RESID 94 (H): CA 57.800 57.800 58.090 -0.290 RESID 94 (H): CB 33.600 33.600 31.820 1.780 RESID 94 (H): H 7.880 7.880 7.840 0.041 RESID 95 (V): N 108.600 108.600 117.060 -8.460 RESID 95 (V): HA 4.800 4.800 4.327 0.473 RESID 95 (V): C 177.100 177.100 177.424 -0.324 RESID 95 (V): CA 61.100 61.100 62.873 -1.773 RESID 95 (V): CB 32.800 32.800 30.669 2.131 RESID 95 (V): H 8.160 8.160 7.621 0.539 RESID 96 (V): N 125.000 125.000 122.649 2.351 RESID 96 (V): HA 3.990 3.990 3.805 0.185 RESID 96 (V): C 177.500 177.500 176.357 1.143 RESID 96 (V): CA 65.800 65.800 66.003 -0.203 RESID 96 (V): CB 32.200 32.200 31.903 0.297 RESID 96 (V): H 7.440 7.440 7.584 -0.144 RESID 97 (L): N 116.800 116.800 113.451 3.349 RESID 97 (L): HA 4.530 4.530 4.601 -0.071 RESID 97 (L): C 177.300 177.300 177.361 -0.061 RESID 97 (L): CA 54.600 54.600 54.099 0.501 RESID 97 (L): CB 42.000 42.000 41.505 0.495 RESID 97 (L): H 8.590 8.590 7.921 0.669 RESID 98 (Y): N 119.500 119.500 123.712 -4.212 RESID 98 (Y): HA 3.860 3.860 4.259 -0.399 RESID 98 (Y): C 172.100 172.100 174.347 -2.247 RESID 98 (Y): CA 64.900 64.900 62.986 1.915 RESID 98 (Y): CB 36.900 36.900 35.807 1.093 RESID 98 (Y): H 8.180 8.180 7.626 0.554 RESID 99 (P): HA 4.000 4.000 4.044 -0.044 RESID 99 (P): C 176.800 176.800 177.517 -0.717 RESID 99 (P): CA 67.400 67.400 65.118 2.282 RESID 99 (P): CB 31.100 31.100 30.736 0.364 RESID 100 (L): N 114.900 114.900 117.544 -2.644 RESID 100 (L): HA 3.930 3.930 4.204 -0.274 RESID 100 (L): C 179.800 179.800 179.043 0.757 RESID 100 (L): CA 58.000 58.000 56.851 1.149 RESID 100 (L): CB 42.200 42.200 41.766 0.434 RESID 100 (L): H 6.990 6.990 6.988 0.002 RESID 101 (V): N 120.400 120.400 119.621 0.779 RESID 101 (V): HA 3.420 3.420 3.672 -0.252 RESID 101 (V): C 178.200 178.200 177.348 0.852 RESID 101 (V): CA 65.800 65.800 65.285 0.515 RESID 101 (V): CB 31.900 31.900 31.544 0.356 RESID 101 (V): H 7.650 7.650 7.863 -0.213 RESID 102 (A): N 123.400 123.400 122.070 1.330 RESID 102 (A): HA 3.690 3.690 3.837 -0.147 RESID 102 (A): C 179.600 179.600 178.577 1.023 RESID 102 (A): CA 55.000 55.000 54.878 0.122 RESID 102 (A): CB 18.100 18.100 18.139 -0.038 RESID 102 (A): H 9.090 9.090 7.725 1.365 RESID 103 (K): N 117.600 117.600 115.533 2.067 RESID 103 (K): HA 3.460 3.460 4.276 -0.816 RESID 103 (K): C 178.300 178.300 176.645 1.655 RESID 103 (K): CA 60.700 60.700 56.928 3.772 RESID 103 (K): CB 32.200 32.200 31.696 0.504 RESID 103 (K): H 7.570 7.570 7.410 0.160 RESID 104 (S): N 113.800 113.800 112.790 1.010 RESID 104 (S): HA 4.350 4.350 4.571 -0.221 RESID 104 (S): C 176.600 176.600 175.265 1.335 RESID 104 (S): CA 61.500 61.500 59.378 2.122 RESID 104 (S): CB 63.000 63.000 64.990 -1.990 RESID 104 (S): H 7.170 7.170 7.910 -0.740 RESID 105 (L): N 121.800 121.800 122.079 -0.279 RESID 105 (L): HA 4.200 4.200 4.118 0.082 RESID 105 (L): C 179.700 179.700 177.561 2.139 RESID 105 (L): CA 57.400 57.400 57.669 -0.269 RESID 105 (L): CB 41.200 41.200 41.465 -0.265 RESID 105 (L): H 8.010 8.010 8.202 -0.192 RESID 106 (R): N 118.200 118.200 119.316 -1.116 RESID 106 (R): HA 4.090 4.090 4.260 -0.170 RESID 106 (R): C 177.500 177.500 176.452 1.048 RESID 106 (R): CA 58.800 58.800 58.048 0.752 RESID 106 (R): CB 31.100 31.100 30.313 0.787 RESID 106 (R): H 8.140 8.140 7.795 0.345 RESID 107 (N): N 117.900 117.900 115.990 1.910 RESID 107 (N): HA 4.690 4.690 4.702 -0.012 RESID 107 (N): C 176.200 176.200 177.750 -1.550 RESID 107 (N): CA 54.200 54.200 55.483 -1.283 RESID 107 (N): CB 38.400 38.400 38.673 -0.273 RESID 107 (N): H 7.780 7.780 8.390 -0.610 RESID 108 (I): N 120.800 120.800 121.433 -0.633 RESID 108 (I): HA 4.100 4.100 3.787 0.313 RESID 108 (I): C 176.800 176.800 177.678 -0.878 RESID 108 (I): CA 62.700 62.700 62.229 0.471 RESID 108 (I): CB 38.500 38.500 36.034 2.466 RESID 108 (I): H 8.040 8.040 7.479 0.561 RESID 109 (A): N 125.800 125.800 121.320 4.480 RESID 109 (A): HA 4.370 4.370 4.149 0.221 RESID 109 (A): C 177.900 177.900 179.518 -1.618 RESID 109 (A): CA 53.100 53.100 53.966 -0.866 RESID 109 (A): CB 19.200 19.200 17.771 1.429 RESID 109 (A): H 8.110 8.110 7.606 0.504 RESID 110 (V): N 116.500 116.500 119.195 -2.695 RESID 110 (V): HA 4.240 4.240 3.816 0.424 RESID 110 (V): C 176.700 176.700 176.077 0.623 RESID 110 (V): CA 62.300 62.300 64.317 -2.017 RESID 110 (V): CB 32.500 32.500 32.059 0.440 RESID 110 (V): H 7.900 7.900 7.455 0.445 RESID 111 (G): N 111.700 111.700 105.246 6.454 RESID 111 (G): C 174.000 174.000 172.755 1.245 RESID 111 (G): CA 45.500 45.500 44.840 0.660 RESID 111 (G): H 8.300 8.300 7.513 0.787 RESID 112 (K): N 120.400 120.400 119.440 0.960 RESID 112 (K): HA 4.350 4.350 3.953 0.397 RESID 112 (K): C 176.000 176.000 174.838 1.162 RESID 112 (K): CA 55.800 55.800 56.638 -0.838 RESID 112 (K): CB 33.500 33.500 32.019 1.481 RESID 112 (K): H 8.140 8.140 8.373 -0.233 RESID 113 (D): N 123.200 123.200 119.746 3.454 RESID 113 (D): HA 4.840 4.840 4.352 0.488 RESID 113 (D): C 175.500 175.500 175.952 -0.452 RESID 113 (D): CA 52.300 52.300 55.342 -3.042 RESID 113 (D): CB 41.600 41.600 40.825 0.775 RESID 113 (D): H 8.490 8.490 8.310 0.180 RESID 114 (P): HA 4.410 4.410 4.247 0.163 RESID 114 (P): C 177.400 177.400 177.721 -0.321 RESID 114 (P): CA 64.000 64.000 65.392 -1.393 RESID 114 (P): CB 32.200 32.200 32.213 -0.013 RESID 115 (L): N 119.800 119.800 118.350 1.450 RESID 115 (L): HA 4.290 4.290 4.118 0.172 RESID 115 (L): C 177.700 177.700 179.594 -1.894 RESID 115 (L): CA 55.000 55.000 57.397 -2.397 RESID 115 (L): CB 41.500 41.500 41.474 0.026 RESID 115 (L): H 8.420 8.420 7.821 0.599 RESID 116 (E): N 121.000 121.000 119.731 1.269 RESID 116 (E): HA 4.120 4.120 4.113 0.007 RESID 116 (E): C 177.400 177.400 177.697 -0.297 RESID 116 (E): CA 57.700 57.700 58.472 -0.772 RESID 116 (E): CB 30.000 30.000 29.610 0.390 RESID 116 (E): H 7.960 7.960 8.372 -0.412 RESID 117 (G): N 110.400 110.400 108.222 2.178 RESID 117 (G): C 174.500 174.500 173.658 0.842 RESID 117 (G): CA 45.600 45.600 44.477 1.123 RESID 117 (G): H 8.530 8.530 7.550 0.980 RESID 118 (Q): N 119.200 119.200 122.706 -3.506 RESID 118 (Q): HA 4.350 4.350 4.314 0.036 RESID 118 (Q): CA 56.000 56.000 55.167 0.833 RESID 118 (Q): CB 29.500 29.500 27.120 2.380 RESID 118 (Q): H 8.110 8.110 8.412 -0.302 RESID 120 (H): HA 4.490 4.490 4.869 -0.379 RESID 120 (H): CA 59.000 59.000 55.723 3.277 RESID 120 (H): CB 28.200 28.200 29.070 -0.870 RESID 121 (C): C 177.700 177.700 174.111 3.589 RESID 122 (C): N 120.900 120.900 122.062 -1.162 RESID 122 (C): HA 4.700 4.700 4.584 0.116 RESID 122 (C): CA 52.200 52.200 60.083 -7.883 RESID 122 (C): CB 42.600 42.600 28.346 14.254 RESID 122 (C): H 8.020 8.020 8.645 -0.625 RESID 123 (G): C 174.200 174.200 173.355 0.845 RESID 123 (G): CA 45.400 45.400 45.796 -0.396 RESID 124 (V): N 119.700 119.700 120.729 -1.029 RESID 124 (V): HA 4.070 4.070 4.204 -0.134 RESID 124 (V): C 176.300 176.300 174.567 1.733 RESID 124 (V): CA 62.800 62.800 61.936 0.864 RESID 124 (V): CB 32.600 32.600 32.971 -0.371 RESID 124 (V): H 8.040 8.040 7.861 0.179 RESID 125 (A): N 126.900 126.900 127.865 -0.965 RESID 125 (A): HA 4.240 4.240 4.539 -0.299 RESID 125 (A): C 177.800 177.800 176.930 0.870 RESID 125 (A): CA 53.000 53.000 52.278 0.723 RESID 125 (A): CB 19.000 19.000 20.215 -1.215 RESID 125 (A): H 8.420 8.420 7.997 0.423 RESID 126 (Q): N 118.900 118.900 119.337 -0.437 RESID 126 (Q): HA 4.270 4.270 4.091 0.179 RESID 126 (Q): CA 56.200 56.200 56.359 -0.159 RESID 126 (Q): CB 29.400 29.400 28.063 1.337 RESID 126 (Q): H 8.220 8.220 8.560 -0.340 RESID 128 (R): HA 4.290 4.290 4.599 -0.309 RESID 128 (R): C 176.300 176.300 175.435 0.865 RESID 128 (R): CA 56.500 56.500 55.999 0.501 RESID 128 (R): CB 31.100 31.100 29.396 1.704 RESID 129 (E): N 121.400 121.400 123.448 -2.048 RESID 129 (E): HA 4.200 4.200 4.438 -0.238 RESID 129 (E): CA 56.900 56.900 56.188 0.713 RESID 129 (E): CB 30.300 30.300 31.515 -1.215 RESID 129 (E): H 8.450 8.450 8.391 0.059 RESID 130 (H): HA 4.620 4.620 4.740 -0.120 RESID 130 (H): CA 56.400 56.400 56.335 0.065 RESID 130 (H): CB 31.200 31.200 30.385 0.815 RESID 131 (S): HA 4.610 4.610 4.364 0.246 RESID 131 (S): CA 58.300 58.300 59.196 -0.895 RESID 131 (S): CB 61.900 61.900 63.723 -1.823 RESID 132 (S): HA 4.520 4.520 4.351 0.169 RESID 132 (S): C 175.400 175.400 173.224 2.176 RESID 132 (S): CA 58.200 58.200 58.812 -0.612 RESID 132 (S): CB 63.900 63.900 63.316 0.584 RESID 133 (L): N 126.800 126.800 124.114 2.686 RESID 133 (L): HA 4.350 4.350 4.295 0.055 RESID 133 (L): C 178.000 178.000 177.407 0.593 RESID 133 (L): CA 55.600 55.600 55.159 0.441 RESID 133 (L): CB 42.500 42.500 42.388 0.112 RESID 133 (L): H 9.620 9.620 8.172 1.448 RESID 134 (G): N 108.200 108.200 110.882 -2.682 RESID 134 (G): C 173.200 173.200 173.626 -0.426 RESID 134 (G): CA 45.200 45.200 44.524 0.676 RESID 134 (G): H 8.670 8.670 8.041 0.629 RESID 135 (H): N 117.400 117.400 120.386 -2.986 RESID 135 (H): HA 4.800 4.800 4.817 -0.017 RESID 135 (H): CA 54.800 54.800 55.849 -1.048 RESID 135 (H): CB 33.400 33.400 31.027 2.373 RESID 135 (H): H 7.460 7.460 8.174 -0.714 RESID 136 (A): HA 4.220 4.220 4.415 -0.195 RESID 136 (A): C 179.700 179.700 177.894 1.806 RESID 136 (A): CA 55.600 55.600 52.453 3.147 RESID 136 (A): CB 18.500 18.500 20.704 -2.204 RESID 137 (D): N 117.900 117.900 119.970 -2.070 RESID 137 (D): HA 4.380 4.380 4.498 -0.118 RESID 137 (D): C 179.100 179.100 177.743 1.357 RESID 137 (D): CA 56.000 56.000 56.985 -0.985 RESID 137 (D): CB 38.000 38.000 40.792 -2.792 RESID 137 (D): H 9.040 9.040 8.713 0.327 RESID 138 (L): N 123.000 123.000 114.790 8.210 RESID 138 (L): HA 4.200 4.200 4.474 -0.274 RESID 138 (L): C 178.800 178.800 178.310 0.490 RESID 138 (L): CA 57.000 57.000 56.681 0.319 RESID 138 (L): CB 41.300 41.300 42.045 -0.745 RESID 138 (L): H 7.980 7.980 8.115 -0.135 RESID 139 (D): N 120.800 120.800 119.782 1.018 RESID 139 (D): HA 4.480 4.480 4.454 0.026 RESID 139 (D): C 179.200 179.200 176.879 2.321 RESID 139 (D): CA 57.700 57.700 55.937 1.763 RESID 139 (D): CB 39.800 39.800 40.696 -0.895 RESID 139 (D): H 8.560 8.560 8.224 0.336 RESID 140 (A): N 122.100 122.100 121.773 0.327 RESID 140 (A): HA 4.190 4.190 4.054 0.136 RESID 140 (A): C 180.500 180.500 179.132 1.368 RESID 140 (A): CA 55.200 55.200 54.743 0.457 RESID 140 (A): CB 17.900 17.900 18.548 -0.648 RESID 140 (A): H 7.930 7.930 7.650 0.280 RESID 141 (L): N 119.100 119.100 116.610 2.490 RESID 141 (L): HA 4.180 4.180 4.289 -0.109 RESID 141 (L): C 178.400 178.400 178.430 -0.030 RESID 141 (L): CA 56.900 56.900 56.639 0.261 RESID 141 (L): CB 42.200 42.200 41.776 0.424 RESID 141 (L): H 7.390 7.390 7.484 -0.094 RESID 142 (Q): N 117.100 117.100 115.625 1.475 RESID 142 (Q): HA 4.110 4.110 4.030 0.080 RESID 142 (Q): C 177.900 177.900 177.914 -0.014 RESID 142 (Q): CA 58.600 58.600 57.807 0.793 RESID 142 (Q): CB 28.800 28.800 28.906 -0.106 RESID 142 (Q): H 8.040 8.040 8.140 -0.100 RESID 143 (Q): N 115.000 115.000 117.042 -2.042 RESID 143 (Q): HA 4.150 4.150 4.314 -0.164 RESID 143 (Q): C 176.100 176.100 176.159 -0.059 RESID 143 (Q): CA 57.200 57.200 56.605 0.595 RESID 143 (Q): CB 29.400 29.400 30.021 -0.621 RESID 143 (Q): H 7.480 7.480 8.146 -0.666 RESID 144 (N): N 116.000 116.000 116.839 -0.839 RESID 144 (N): HA 5.110 5.110 5.117 -0.007 RESID 144 (N): C 169.800 169.800 172.874 -3.074 RESID 144 (N): CA 51.100 51.100 50.849 0.251 RESID 144 (N): CB 39.700 39.700 40.169 -0.469 RESID 144 (N): H 7.690 7.690 7.926 -0.236 RESID 145 (P): HA 4.580 4.580 4.754 -0.174 RESID 145 (P): C 176.200 176.200 175.978 0.222 RESID 145 (P): CA 64.200 64.200 62.973 1.227 RESID 145 (P): CB 32.700 32.700 32.638 0.062 RESID 146 (Q): N 118.600 118.600 122.095 -3.495 RESID 146 (Q): HA 4.810 4.810 4.833 -0.023 RESID 146 (Q): CA 53.000 53.000 52.706 0.294 RESID 146 (Q): CB 32.200 32.200 32.331 -0.131 RESID 146 (Q): H 8.190 8.190 8.114 0.076 RESID 147 (P): HA 4.410 4.410 4.675 -0.265 RESID 147 (P): C 176.200 176.200 175.693 0.507 RESID 147 (P): CA 63.700 63.700 62.903 0.798 RESID 147 (P): CB 32.300 32.300 32.158 0.142 RESID 148 (L): N 118.100 118.100 123.364 -5.264 RESID 148 (L): HA 4.850 4.850 4.442 0.408 RESID 148 (L): C 175.000 175.000 177.051 -2.051 RESID 148 (L): CA 52.500 52.500 53.413 -0.913 RESID 148 (L): CB 46.900 46.900 43.723 3.177 RESID 148 (L): H 7.210 7.210 8.141 -0.931 RESID 149 (I): N 119.200 119.200 120.737 -1.537 RESID 149 (I): HA 4.860 4.860 4.363 0.497 RESID 149 (I): C 175.500 175.500 174.871 0.629 RESID 149 (I): CA 59.500 59.500 59.748 -0.248 RESID 149 (I): CB 40.300 40.300 36.770 3.530 RESID 149 (I): H 8.430 8.430 8.455 -0.025 RESID 150 (F): N 122.900 122.900 127.434 -4.534 RESID 150 (F): HA 5.790 5.790 4.648 1.142 RESID 150 (F): C 174.900 174.900 174.828 0.072 RESID 150 (F): CA 56.100 56.100 56.340 -0.240 RESID 150 (F): CB 40.700 40.700 38.743 1.957 RESID 150 (F): H 8.870 8.870 8.722 0.148 RESID 151 (H): N 130.500 130.500 126.936 3.564 RESID 151 (H): HA 5.060 5.060 4.786 0.274 RESID 151 (H): C 174.500 174.500 174.604 -0.104 RESID 151 (H): CA 56.500 56.500 55.137 1.363 RESID 151 (H): CB 32.900 32.900 30.149 2.751 RESID 151 (H): H 10.150 10.150 8.643 1.507 RESID 152 (M): N 125.100 125.100 126.332 -1.232 RESID 152 (M): HA 5.430 5.430 5.173 0.258 RESID 152 (M): C 174.000 174.000 175.167 -1.167 RESID 152 (M): CA 53.600 53.600 52.513 1.087 RESID 152 (M): CB 37.400 37.400 33.559 3.841 RESID 152 (M): H 9.170 9.170 8.024 1.146 RESID 153 (E): N 122.400 122.400 123.268 -0.868 RESID 153 (E): HA 5.060 5.060 4.749 0.311 RESID 153 (E): C 175.200 175.200 175.156 0.044 RESID 153 (E): CA 53.900 53.900 55.316 -1.416 RESID 153 (E): CB 31.600 31.600 32.422 -0.822 RESID 153 (E): H 9.000 9.000 8.628 0.372 RESID 154 (M): N 125.100 125.100 127.717 -2.617 RESID 154 (M): HA 4.810 4.810 4.504 0.306 RESID 154 (M): C 175.900 175.900 174.909 0.991 RESID 154 (M): CA 55.000 55.000 55.632 -0.632 RESID 154 (M): CB 30.300 30.300 33.213 -2.913 RESID 154 (M): H 8.810 8.810 8.617 0.193 RESID 155 (L): N 132.100 132.100 125.086 7.014 RESID 155 (L): HA 4.530 4.530 4.717 -0.187 RESID 155 (L): C 177.700 177.700 177.188 0.512 RESID 155 (L): CA 56.800 56.800 55.083 1.717 RESID 155 (L): CB 42.100 42.100 42.875 -0.775 RESID 155 (L): H 9.290 9.290 8.138 1.152 RESID 156 (K): N 116.500 116.500 117.322 -0.822 RESID 156 (K): HA 4.670 4.670 4.697 -0.027 RESID 156 (K): C 173.200 173.200 174.131 -0.931 RESID 156 (K): CA 56.000 56.000 55.311 0.689 RESID 156 (K): CB 36.300 36.300 36.843 -0.543 RESID 156 (K): H 7.920 7.920 7.758 0.162 RESID 157 (V): N 124.800 124.800 120.013 4.787 RESID 157 (V): HA 4.700 4.700 4.800 -0.100 RESID 157 (V): C 175.500 175.500 174.010 1.490 RESID 157 (V): CA 62.500 62.500 60.705 1.796 RESID 157 (V): CB 33.600 33.600 34.311 -0.711 RESID 157 (V): H 9.230 9.230 8.293 0.937 RESID 158 (E): N 126.300 126.300 127.401 -1.101 RESID 158 (E): HA 4.760 4.760 4.756 0.004 RESID 158 (E): C 175.000 175.000 174.908 0.092 RESID 158 (E): CA 54.600 54.600 53.788 0.812 RESID 158 (E): CB 34.000 34.000 33.963 0.037 RESID 158 (E): H 9.050 9.050 8.696 0.354 RESID 159 (S): N 120.600 120.600 117.953 2.647 RESID 159 (S): HA 4.430 4.430 4.849 -0.419 RESID 159 (S): C 171.900 171.900 172.741 -0.841 RESID 159 (S): CA 58.400 58.400 55.751 2.649 RESID 159 (S): CB 61.900 61.900 63.865 -1.965 RESID 159 (S): H 8.840 8.840 8.605 0.235 RESID 160 (P): HA 4.290 4.290 4.565 -0.275 RESID 160 (P): C 177.400 177.400 176.664 0.736 RESID 160 (P): CA 64.200 64.200 64.123 0.077 RESID 160 (P): CB 31.700 31.700 30.721 0.979 RESID 161 (G): N 110.400 110.400 114.413 -4.013 RESID 161 (G): C 175.600 175.600 175.216 0.384 RESID 161 (G): CA 45.400 45.400 45.461 -0.061 RESID 161 (G): H 8.440 8.440 8.358 0.082 RESID 162 (T): N 108.200 108.200 118.392 -10.192 RESID 162 (T): HA 4.470 4.470 4.315 0.155 RESID 162 (T): C 173.400 173.400 175.001 -1.601 RESID 162 (T): CA 62.400 62.400 63.134 -0.734 RESID 162 (T): CB 70.300 70.300 69.685 0.615 RESID 162 (T): H 7.600 7.600 7.906 -0.306 RESID 163 (Y): N 117.900 117.900 122.572 -4.672 RESID 163 (Y): HA 4.940 4.940 4.471 0.469 RESID 163 (Y): C 174.300 174.300 174.356 -0.056 RESID 163 (Y): CA 54.700 54.700 57.832 -3.132 RESID 163 (Y): CB 40.300 40.300 38.535 1.765 RESID 163 (Y): H 7.070 7.070 7.651 -0.581 RESID 164 (Q): N 121.900 121.900 123.532 -1.632 RESID 164 (Q): HA 4.260 4.260 4.253 0.007 RESID 164 (Q): C 175.500 175.500 174.494 1.006 RESID 164 (Q): CA 55.700 55.700 54.737 0.963 RESID 164 (Q): CB 29.500 29.500 30.486 -0.986 RESID 164 (Q): H 8.720 8.720 8.201 0.519 RESID 165 (Q): N 125.000 125.000 121.572 3.428 RESID 165 (Q): HA 4.390 4.390 4.638 -0.248 RESID 165 (Q): C 174.600 174.600 175.252 -0.652 RESID 165 (Q): CA 55.900 55.900 55.541 0.359 RESID 165 (Q): CB 30.200 30.200 29.735 0.466 RESID 165 (Q): H 8.640 8.640 8.441 0.199 N HA C CA CB H RESID 3 (D): ----- -0.047 1.089 -0.169 -0.854 ----- RESID 4 (I): 0.705 -0.168 -0.816 1.184 0.896 -0.216 RESID 5 (I): -1.593 0.026 1.153 0.091 -0.346 -0.079 RESID 6 (A): 3.964 -0.118 0.495 0.100 0.439 -0.324 RESID 7 (R): 1.375 -0.074 1.952 1.207 0.609 0.590 RESID 8 (L): 1.179 0.001 0.157 0.804 -0.766 0.178 RESID 9 (R): 1.588 -0.192 2.391 1.093 0.190 0.453 RESID 10 (E): 3.128 -0.051 -0.014 1.372 0.373 -0.006 RESID 11 (D): -1.953 0.539 0.474 -1.104 1.274 0.025 RESID 12 (G): 0.403 ----- -0.814 2.293 ----- 0.384 RESID 13 (I): 0.278 0.749 1.154 -0.332 1.939 0.453 RESID 14 (Q): 4.742 -0.068 1.184 -0.854 -2.534 0.960 RESID 15 (K): 3.443 1.045 -0.523 0.574 2.173 0.594 RESID 16 (R): 6.327 0.170 0.978 -0.317 0.318 0.783 RESID 17 (V): 1.628 -0.448 -0.082 3.133 -1.446 0.715 RESID 18 (I): 2.873 0.044 -0.767 -1.827 -0.225 0.158 RESID 19 (Q): 1.772 0.017 -0.309 0.298 3.238 0.570 RESID 20 (E): 0.059 -0.072 1.167 0.422 0.318 -0.017 RESID 21 (G): -4.006 ----- -2.091 -1.508 ----- 1.369 RESID 22 (R): -3.424 0.222 1.251 -1.242 0.611 0.646 RESID 23 (G): -3.449 ----- 0.684 0.696 ----- 0.132 RESID 24 (E): -1.580 -0.092 0.925 -0.490 0.234 -0.052 RESID 25 (L): -0.908 -0.271 -0.771 1.473 0.863 0.347 RESID 26 (P): ----- -0.331 -2.709 0.317 -1.522 ----- RESID 27 (D): 0.894 0.074 -0.039 -2.186 -0.712 -0.238 RESID 28 (F): 4.646 -0.073 0.892 0.897 1.926 -0.318 RESID 29 (Q): 0.258 -0.230 1.254 1.397 -0.332 0.666 RESID 30 (D): 2.479 -0.447 -0.116 1.399 -0.114 0.339 RESID 31 (G): -2.519 ----- 2.452 0.175 ----- -0.007 RESID 32 (T): 7.840 -0.036 -0.680 3.613 -1.672 1.199 RESID 33 (K): -1.332 0.668 0.082 0.034 2.059 1.021 RESID 34 (A): 3.239 0.557 -0.932 -0.407 1.249 1.030 RESID 35 (T): -2.826 0.360 0.245 0.214 0.041 0.585 RESID 36 (F): -1.293 0.356 0.166 -0.255 0.791 0.796 RESID 37 (H): 0.886 0.190 0.357 -1.049 1.493 -0.011 RESID 38 (Y): 1.227 1.058 0.656 -0.731 2.463 -0.011 RESID 39 (R): -4.346 0.650 0.198 -0.036 1.266 0.983 RESID 40 (T): 3.948 0.456 -0.201 0.564 1.169 1.185 RESID 41 (L): 5.717 0.087 1.669 0.700 -1.075 1.353 RESID 42 (H): -1.009 -0.228 -0.283 -0.172 0.991 -0.434 RESID 43 (S): -4.850 0.071 -0.642 -3.488 -0.264 -0.234 RESID 44 (D): 2.498 -0.188 -0.337 -1.227 -0.620 -0.531 RESID 45 (D): -1.806 -0.076 0.657 -0.081 -0.635 -0.312 RESID 46 (E): 0.053 -0.211 0.066 0.870 -1.062 0.141 RESID 47 (G): 0.855 ----- -0.033 1.393 ----- -0.278 RESID 48 (T): 3.186 -0.374 0.864 2.086 -1.149 1.092 RESID 49 (V): -1.685 0.052 0.871 1.503 0.698 -0.079 RESID 50 (L): 2.597 -0.219 -1.245 1.046 1.282 0.878 RESID 51 (D): -6.080 0.232 0.599 1.042 4.003 -0.568 RESID 52 (D): -0.049 0.518 1.786 -0.341 0.054 0.369 RESID 53 (S): 3.322 -0.173 0.937 3.244 -3.638 0.737 RESID 54 (R): 1.992 -0.137 1.803 2.120 0.888 0.452 RESID 55 (A): -0.039 -0.007 0.389 0.170 -0.500 -0.707 RESID 56 (R): -1.963 0.072 0.129 1.184 0.282 -0.084 RESID 57 (G): -2.011 ----- -1.221 0.487 ----- 0.071 RESID 58 (K): -0.556 -0.025 -1.756 1.049 0.871 -0.250 RESID 59 (P): ----- -0.190 -0.784 0.436 -0.713 ----- RESID 60 (M): 0.630 -0.343 -1.939 -0.414 -1.513 0.168 RESID 61 (E): 0.305 0.490 -0.034 -1.894 1.108 -0.812 RESID 62 (L): -2.429 0.190 -0.472 0.960 2.333 0.489 RESID 63 (I): -0.086 0.458 0.165 -0.019 -1.064 0.321 RESID 64 (I): 1.795 -0.347 1.501 0.331 -0.493 0.555 RESID 65 (G): 1.104 ----- 1.683 -0.755 ----- 0.652 RESID 66 (K): 1.438 0.140 -0.292 -1.426 -2.251 -0.044 RESID 67 (K): -1.108 -0.377 -0.246 -1.103 -4.100 1.035 RESID 68 (F): 1.625 -0.032 1.844 1.037 0.120 0.289 RESID 69 (K): -2.855 -0.613 -2.036 0.772 0.072 -1.305 RESID 70 (L): -4.304 0.190 ----- -1.737 0.655 -2.251 RESID 71 (P): ----- -0.297 0.984 1.435 0.090 ----- RESID 72 (V): -2.275 0.297 -0.352 -1.333 -0.953 0.780 RESID 73 (W): 0.427 0.066 -0.424 -1.109 0.008 -0.322 RESID 74 (E): 0.366 -0.445 -1.935 1.292 -0.081 -0.496 RESID 75 (T): -2.256 -0.365 ----- 0.056 0.090 -0.031 RESID 76 (I): -8.191 ----- ----- ----- ----- -0.126 RESID 77 (V): 6.224 -0.649 -1.178 3.513 1.001 0.092 RESID 78 (C): -9.567 -0.718 -3.119 -0.743 -1.101 -1.469 RESID 79 (T): -6.334 0.373 0.019 -2.542 1.830 -0.687 RESID 80 (M): 1.238 -0.251 -1.593 1.580 0.790 0.262 RESID 81 (R): -4.433 -0.270 1.884 1.245 1.232 -1.075 RESID 82 (E): -1.023 -0.693 -0.770 1.403 1.289 -0.228 RESID 83 (G): -0.356 ----- -0.194 0.518 ----- -0.148 RESID 84 (E): 1.951 -0.593 0.548 0.972 1.625 -0.101 RESID 85 (I): -1.529 0.526 1.674 0.184 0.017 0.446 RESID 86 (A): -1.295 -0.043 -1.143 0.102 1.486 0.547 RESID 87 (Q): -5.531 0.315 0.269 -0.015 1.039 0.702 RESID 88 (F): 2.328 0.299 1.210 -1.775 0.282 1.158 RESID 89 (L): 11.905 -0.665 -0.093 1.157 -0.263 0.210 RESID 90 (C): 7.479 0.299 -1.298 1.018 -0.930 0.935 RESID 91 (D): -2.656 -0.198 -2.243 -0.082 0.261 -0.412 RESID 92 (I): -4.315 -0.308 0.778 1.705 1.219 -0.151 RESID 93 (K): -2.616 0.203 -0.480 -0.008 -1.065 0.785 RESID 94 (H): -0.098 0.125 1.462 -0.290 1.780 0.041 RESID 95 (V): -8.460 0.473 -0.324 -1.773 2.131 0.539 RESID 96 (V): 2.351 0.185 1.143 -0.203 0.297 -0.144 RESID 97 (L): 3.349 -0.071 -0.061 0.501 0.495 0.669 RESID 98 (Y): -4.212 -0.399 -2.247 1.915 1.093 0.554 RESID 99 (P): ----- -0.044 -0.717 2.282 0.364 ----- RESID 100 (L): -2.644 -0.274 0.757 1.149 0.434 0.002 RESID 101 (V): 0.779 -0.252 0.852 0.515 0.356 -0.213 RESID 102 (A): 1.330 -0.147 1.023 0.122 -0.038 1.365 RESID 103 (K): 2.067 -0.816 1.655 3.772 0.504 0.160 RESID 104 (S): 1.010 -0.221 1.335 2.122 -1.990 -0.740 RESID 105 (L): -0.279 0.082 2.139 -0.269 -0.265 -0.192 RESID 106 (R): -1.116 -0.170 1.048 0.752 0.787 0.345 RESID 107 (N): 1.910 -0.012 -1.550 -1.283 -0.273 -0.610 RESID 108 (I): -0.633 0.313 -0.878 0.471 2.466 0.561 RESID 109 (A): 4.480 0.221 -1.618 -0.866 1.429 0.504 RESID 110 (V): -2.695 0.424 0.623 -2.017 0.440 0.445 RESID 111 (G): 6.454 ----- 1.245 0.660 ----- 0.787 RESID 112 (K): 0.960 0.397 1.162 -0.838 1.481 -0.233 RESID 113 (D): 3.454 0.488 -0.452 -3.042 0.775 0.180 RESID 114 (P): ----- 0.163 -0.321 -1.393 -0.013 ----- RESID 115 (L): 1.450 0.172 -1.894 -2.397 0.026 0.599 RESID 116 (E): 1.269 0.007 -0.297 -0.772 0.390 -0.412 RESID 117 (G): 2.178 ----- 0.842 1.123 ----- 0.980 RESID 118 (Q): -3.506 0.036 ----- 0.833 2.380 -0.302 RESID 120 (H): ----- -0.379 ----- 3.277 -0.870 ----- RESID 121 (C): ----- ----- 3.589 ----- ----- ----- RESID 122 (C): -1.162 0.116 ----- -7.883 14.254 -0.625 RESID 123 (G): ----- ----- 0.845 -0.396 ----- ----- RESID 124 (V): -1.029 -0.134 1.733 0.864 -0.371 0.179 RESID 125 (A): -0.965 -0.299 0.870 0.723 -1.215 0.423 RESID 126 (Q): -0.437 0.179 ----- -0.159 1.337 -0.340 RESID 128 (R): ----- -0.309 0.865 0.501 1.704 ----- RESID 129 (E): -2.048 -0.238 ----- 0.713 -1.215 0.059 RESID 130 (H): ----- -0.120 ----- 0.065 0.815 ----- RESID 131 (S): ----- 0.246 ----- -0.895 -1.823 ----- RESID 132 (S): ----- 0.169 2.176 -0.612 0.584 ----- RESID 133 (L): 2.686 0.055 0.593 0.441 0.112 1.448 RESID 134 (G): -2.682 ----- -0.426 0.676 ----- 0.629 RESID 135 (H): -2.986 -0.017 ----- -1.048 2.373 -0.714 RESID 136 (A): ----- -0.195 1.806 3.147 -2.204 ----- RESID 137 (D): -2.070 -0.118 1.357 -0.985 -2.792 0.327 RESID 138 (L): 8.210 -0.274 0.490 0.319 -0.745 -0.135 RESID 139 (D): 1.018 0.026 2.321 1.763 -0.895 0.336 RESID 140 (A): 0.327 0.136 1.368 0.457 -0.648 0.280 RESID 141 (L): 2.490 -0.109 -0.030 0.261 0.424 -0.094 RESID 142 (Q): 1.475 0.080 -0.014 0.793 -0.106 -0.100 RESID 143 (Q): -2.042 -0.164 -0.059 0.595 -0.621 -0.666 RESID 144 (N): -0.839 -0.007 -3.074 0.251 -0.469 -0.236 RESID 145 (P): ----- -0.174 0.222 1.227 0.062 ----- RESID 146 (Q): -3.495 -0.023 ----- 0.294 -0.131 0.076 RESID 147 (P): ----- -0.265 0.507 0.798 0.142 ----- RESID 148 (L): -5.264 0.408 -2.051 -0.913 3.177 -0.931 RESID 149 (I): -1.537 0.497 0.629 -0.248 3.530 -0.025 RESID 150 (F): -4.534 1.142 0.072 -0.240 1.957 0.148 RESID 151 (H): 3.564 0.274 -0.104 1.363 2.751 1.507 RESID 152 (M): -1.232 0.258 -1.167 1.087 3.841 1.146 RESID 153 (E): -0.868 0.311 0.044 -1.416 -0.822 0.372 RESID 154 (M): -2.617 0.306 0.991 -0.632 -2.913 0.193 RESID 155 (L): 7.014 -0.187 0.512 1.717 -0.775 1.152 RESID 156 (K): -0.822 -0.027 -0.931 0.689 -0.543 0.162 RESID 157 (V): 4.787 -0.100 1.490 1.796 -0.711 0.937 RESID 158 (E): -1.101 0.004 0.092 0.812 0.037 0.354 RESID 159 (S): 2.647 -0.419 -0.841 2.649 -1.965 0.235 RESID 160 (P): ----- -0.275 0.736 0.077 0.979 ----- RESID 161 (G): -4.013 ----- 0.384 -0.061 ----- 0.082 RESID 162 (T): -10.192 0.155 -1.601 -0.734 0.615 -0.306 RESID 163 (Y): -4.672 0.469 -0.056 -3.132 1.765 -0.581 RESID 164 (Q): -1.632 0.007 1.006 0.963 -0.986 0.519 RESID 165 (Q): 3.428 -0.248 -0.652 0.359 0.466 0.199 DATA CS_STAT_INFO N RMS: 3.464 ppm Count: 144 Average Difference: 0.040 +/- 3.476 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 173 Average Difference: -0.027 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 1.203 ppm Count: 149 Average Difference: -0.170 +/- 1.195 ppm DATA CS_STAT_INFO CA RMS: 1.472 ppm Count: 160 Average Difference: -0.234 +/- 1.458 ppm DATA CS_STAT_INFO CB RMS: 1.826 ppm Count: 147 Average Difference: -0.349 +/- 1.799 ppm DATA CS_STAT_INFO HN RMS: 0.637 ppm Count: 144 Average Difference: -0.189 +/- 0.610 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 3.970 3.970 4.507 -0.537 RESID 2 (A): CA 51.900 51.900 51.687 0.213 RESID 2 (A): CB 20.300 20.300 19.649 0.651 RESID 3 (D): HA 4.730 4.730 4.558 0.172 RESID 3 (D): C 176.300 176.300 176.886 -0.586 RESID 3 (D): CA 53.600 53.600 53.710 -0.110 RESID 3 (D): CB 41.500 41.500 41.585 -0.085 RESID 4 (I): N 123.600 123.600 125.632 -2.032 RESID 4 (I): HA 3.840 3.840 3.896 -0.056 RESID 4 (I): C 176.900 176.900 178.002 -1.102 RESID 4 (I): CA 63.800 63.800 63.339 0.461 RESID 4 (I): CB 38.500 38.500 37.467 1.033 RESID 4 (I): H 8.430 8.430 8.377 0.053 RESID 5 (I): N 120.000 120.000 121.288 -1.288 RESID 5 (I): HA 3.740 3.740 3.595 0.145 RESID 5 (I): C 179.400 179.400 178.177 1.223 RESID 5 (I): CA 64.200 64.200 64.345 -0.145 RESID 5 (I): CB 35.800 35.800 36.007 -0.207 RESID 5 (I): H 7.840 7.840 7.933 -0.093 RESID 6 (A): N 124.500 124.500 120.903 3.597 RESID 6 (A): HA 4.100 4.100 4.033 0.067 RESID 6 (A): C 180.000 180.000 179.379 0.621 RESID 6 (A): CA 55.100 55.100 54.980 0.120 RESID 6 (A): CB 18.500 18.500 18.343 0.157 RESID 6 (A): H 8.040 8.040 7.860 0.180 RESID 7 (R): N 119.200 119.200 117.253 1.947 RESID 7 (R): HA 4.090 4.090 4.167 -0.077 RESID 7 (R): C 179.800 179.800 177.838 1.962 RESID 7 (R): CA 59.200 59.200 58.207 0.993 RESID 7 (R): CB 30.000 30.000 29.718 0.282 RESID 7 (R): H 8.080 8.080 7.420 0.660 RESID 8 (L): N 120.100 120.100 118.859 1.241 RESID 8 (L): HA 4.100 4.100 4.183 -0.083 RESID 8 (L): C 179.400 179.400 179.203 0.197 RESID 8 (L): CA 58.100 58.100 57.013 1.087 RESID 8 (L): CB 41.000 41.000 41.945 -0.945 RESID 8 (L): H 8.220 8.220 8.019 0.201 RESID 9 (R): N 120.700 120.700 119.393 1.307 RESID 9 (R): HA 4.010 4.010 4.179 -0.169 RESID 9 (R): C 180.800 180.800 178.286 2.514 RESID 9 (R): CA 59.800 59.800 58.746 1.054 RESID 9 (R): CB 29.800 29.800 29.596 0.203 RESID 9 (R): H 8.010 8.010 7.647 0.363 RESID 10 (E): N 119.700 119.700 116.463 3.237 RESID 10 (E): HA 4.150 4.150 4.236 -0.086 RESID 10 (E): C 176.900 176.900 176.864 0.036 RESID 10 (E): CA 58.700 58.700 57.151 1.549 RESID 10 (E): CB 29.400 29.400 29.006 0.394 RESID 10 (E): H 7.970 7.970 7.990 -0.020 RESID 11 (D): N 117.800 117.800 119.807 -2.007 RESID 11 (D): HA 5.210 5.210 4.653 0.557 RESID 11 (D): C 177.000 177.000 176.565 0.435 RESID 11 (D): CA 53.300 53.300 54.592 -1.292 RESID 11 (D): CB 42.700 42.700 41.600 1.099 RESID 11 (D): H 7.630 7.630 7.631 -0.001 RESID 12 (G): N 107.600 107.600 107.094 0.506 RESID 12 (G): C 173.800 173.800 174.405 -0.605 RESID 12 (G): CA 47.600 47.600 45.358 2.242 RESID 12 (G): H 8.010 8.010 7.649 0.361 RESID 13 (I): N 120.200 120.200 120.082 0.118 RESID 13 (I): HA 4.880 4.880 4.118 0.762 RESID 13 (I): C 175.000 175.000 173.960 1.040 RESID 13 (I): CA 60.400 60.400 60.695 -0.295 RESID 13 (I): CB 40.900 40.900 38.844 2.056 RESID 13 (I): H 8.000 8.000 7.607 0.393 RESID 14 (Q): N 126.100 126.100 120.614 5.486 RESID 14 (Q): HA 4.570 4.570 4.537 0.033 RESID 14 (Q): C 174.900 174.900 173.814 1.086 RESID 14 (Q): CA 54.100 54.100 54.523 -0.423 RESID 14 (Q): CB 29.700 29.700 32.118 -2.418 RESID 14 (Q): H 9.130 9.130 8.043 1.087 RESID 15 (K): N 127.900 127.900 125.358 2.542 RESID 15 (K): HA 4.690 4.690 3.027 1.663 RESID 15 (K): C 174.600 174.600 175.349 -0.749 RESID 15 (K): CA 55.500 55.500 55.060 0.440 RESID 15 (K): CB 34.900 34.900 32.483 2.417 RESID 15 (K): H 8.670 8.670 8.230 0.440 RESID 16 (R): N 128.000 128.000 124.288 3.712 RESID 16 (R): HA 4.470 4.470 4.349 0.121 RESID 16 (R): C 174.900 174.900 173.857 1.043 RESID 16 (R): CA 55.000 55.000 55.375 -0.375 RESID 16 (R): CB 33.300 33.300 33.184 0.116 RESID 16 (R): H 8.800 8.800 7.909 0.891 RESID 17 (V): N 127.300 127.300 124.346 2.954 RESID 17 (V): HA 3.640 3.640 4.202 -0.562 RESID 17 (V): C 175.400 175.400 175.240 0.160 RESID 17 (V): CA 64.700 64.700 61.081 3.619 RESID 17 (V): CB 31.600 31.600 33.996 -2.396 RESID 17 (V): H 9.080 9.080 8.406 0.674 RESID 18 (I): N 131.000 131.000 127.796 3.204 RESID 18 (I): HA 3.990 3.990 4.165 -0.175 RESID 18 (I): C 175.800 175.800 176.099 -0.299 RESID 18 (I): CA 61.900 61.900 62.852 -0.952 RESID 18 (I): CB 38.300 38.300 38.753 -0.453 RESID 18 (I): H 8.860 8.860 8.616 0.244 RESID 19 (Q): N 120.600 120.600 118.574 2.026 RESID 19 (Q): HA 4.570 4.570 4.581 -0.011 RESID 19 (Q): C 174.200 174.200 174.548 -0.348 RESID 19 (Q): CA 54.700 54.700 54.314 0.386 RESID 19 (Q): CB 33.400 33.400 30.113 3.287 RESID 19 (Q): H 8.260 8.260 7.750 0.510 RESID 20 (E): N 126.600 126.600 126.126 0.474 RESID 20 (E): HA 4.150 4.150 4.421 -0.271 RESID 20 (E): C 177.800 177.800 176.560 1.240 RESID 20 (E): CA 57.100 57.100 57.107 -0.007 RESID 20 (E): CB 30.100 30.100 30.117 -0.017 RESID 20 (E): H 8.880 8.880 8.542 0.338 RESID 21 (G): N 109.100 109.100 110.527 -1.427 RESID 21 (G): C 171.600 171.600 174.074 -2.474 RESID 21 (G): CA 43.600 43.600 44.633 -1.033 RESID 21 (G): H 9.540 9.540 8.657 0.883 RESID 22 (R): N 117.200 117.200 121.094 -3.894 RESID 22 (R): HA 4.690 4.690 4.341 0.349 RESID 22 (R): C 176.200 176.200 175.435 0.765 RESID 22 (R): CA 54.400 54.400 56.109 -1.709 RESID 22 (R): CB 33.200 33.200 29.366 3.834 RESID 22 (R): H 8.500 8.500 7.958 0.542 RESID 23 (G): N 108.200 108.200 112.095 -3.895 RESID 23 (G): C 174.100 174.100 172.784 1.316 RESID 23 (G): CA 45.100 45.100 44.720 0.380 RESID 23 (G): H 8.600 8.600 7.899 0.701 RESID 24 (E): N 120.000 120.000 119.964 0.036 RESID 24 (E): HA 4.420 4.420 4.581 -0.161 RESID 24 (E): C 177.000 177.000 175.337 1.663 RESID 24 (E): CA 54.800 54.800 55.218 -0.418 RESID 24 (E): CB 30.900 30.900 31.042 -0.142 RESID 24 (E): H 8.510 8.510 8.360 0.150 RESID 25 (L): N 126.400 126.400 125.347 1.053 RESID 25 (L): HA 4.300 4.300 4.453 -0.153 RESID 25 (L): C 175.000 175.000 176.219 -1.219 RESID 25 (L): CA 54.100 54.100 54.020 0.080 RESID 25 (L): CB 42.200 42.200 42.243 -0.043 RESID 25 (L): H 8.830 8.830 8.436 0.394 RESID 26 (P): HA 4.210 4.210 4.563 -0.353 RESID 26 (P): C 173.800 173.800 176.803 -3.003 RESID 26 (P): CA 62.400 62.400 62.388 0.012 RESID 26 (P): CB 31.300 31.300 32.607 -1.307 RESID 27 (D): N 118.700 118.700 118.819 -0.119 RESID 27 (D): HA 4.520 4.520 4.587 -0.067 RESID 27 (D): C 176.800 176.800 177.111 -0.311 RESID 27 (D): CA 54.000 54.000 55.865 -1.865 RESID 27 (D): CB 40.300 40.300 41.205 -0.905 RESID 27 (D): H 8.240 8.240 8.395 -0.155 RESID 28 (F): N 119.300 119.300 115.997 3.303 RESID 28 (F): HA 4.010 4.010 4.078 -0.068 RESID 28 (F): C 174.800 174.800 174.214 0.586 RESID 28 (F): CA 60.100 60.100 59.065 1.035 RESID 28 (F): CB 38.300 38.300 36.569 1.731 RESID 28 (F): H 8.030 8.030 8.512 -0.482 RESID 29 (Q): N 117.700 117.700 118.441 -0.741 RESID 29 (Q): HA 4.420 4.420 4.650 -0.230 RESID 29 (Q): C 176.000 176.000 174.012 1.988 RESID 29 (Q): CA 55.000 55.000 54.039 0.961 RESID 29 (Q): CB 31.200 31.200 32.286 -1.086 RESID 29 (Q): H 8.220 8.220 7.569 0.651 RESID 30 (D): N 123.300 123.300 119.489 3.811 RESID 30 (D): HA 4.180 4.180 4.456 -0.276 RESID 30 (D): C 177.000 177.000 177.030 -0.030 RESID 30 (D): CA 56.600 56.600 54.739 1.861 RESID 30 (D): CB 40.100 40.100 39.782 0.318 RESID 30 (D): H 8.850 8.850 8.446 0.404 RESID 31 (G): N 110.900 110.900 112.750 -1.850 RESID 31 (G): C 175.500 175.500 173.216 2.284 RESID 31 (G): CA 45.100 45.100 44.768 0.332 RESID 31 (G): H 8.950 8.950 8.832 0.118 RESID 32 (T): N 123.400 123.400 115.615 7.785 RESID 32 (T): HA 4.430 4.430 4.297 0.133 RESID 32 (T): C 172.100 172.100 172.895 -0.795 RESID 32 (T): CA 65.600 65.600 61.744 3.856 RESID 32 (T): CB 69.400 69.400 70.475 -1.075 RESID 32 (T): H 8.600 8.600 7.343 1.257 RESID 33 (K): N 127.800 127.800 129.032 -1.232 RESID 33 (K): HA 5.040 5.040 4.555 0.485 RESID 33 (K): C 175.000 175.000 174.933 0.067 RESID 33 (K): CA 55.000 55.000 54.894 0.106 RESID 33 (K): CB 34.600 34.600 32.648 1.952 RESID 33 (K): H 9.140 9.140 8.323 0.817 RESID 34 (A): N 134.600 134.600 131.244 3.356 RESID 34 (A): HA 5.330 5.330 4.740 0.590 RESID 34 (A): C 175.100 175.100 176.044 -0.944 RESID 34 (A): CA 50.500 50.500 50.836 -0.336 RESID 34 (A): CB 21.700 21.700 20.517 1.183 RESID 34 (A): H 9.570 9.570 8.502 1.068 RESID 35 (T): N 120.100 120.100 122.881 -2.781 RESID 35 (T): HA 5.370 5.370 4.974 0.396 RESID 35 (T): C 173.800 173.800 173.553 0.247 RESID 35 (T): CA 61.900 61.900 61.694 0.206 RESID 35 (T): CB 69.700 69.700 69.674 0.026 RESID 35 (T): H 9.090 9.090 8.422 0.668 RESID 36 (F): N 122.200 122.200 123.392 -1.192 RESID 36 (F): HA 5.460 5.460 5.116 0.344 RESID 36 (F): C 173.200 173.200 173.037 0.163 RESID 36 (F): CA 55.500 55.500 55.823 -0.323 RESID 36 (F): CB 41.600 41.600 40.861 0.739 RESID 36 (F): H 8.810 8.810 8.005 0.805 RESID 37 (H): N 118.700 118.700 117.862 0.838 RESID 37 (H): HA 5.310 5.310 5.117 0.193 RESID 37 (H): C 175.600 175.600 175.178 0.422 RESID 37 (H): CA 55.300 55.300 56.373 -1.073 RESID 37 (H): CB 34.400 34.400 32.926 1.474 RESID 37 (H): H 8.740 8.740 8.763 -0.023 RESID 38 (Y): N 118.000 118.000 117.066 0.934 RESID 38 (Y): HA 6.240 6.240 5.198 1.042 RESID 38 (Y): C 174.000 174.000 173.354 0.646 RESID 38 (Y): CA 55.700 55.700 56.401 -0.701 RESID 38 (Y): CB 44.300 44.300 41.912 2.388 RESID 38 (Y): H 9.530 9.530 9.562 -0.032 RESID 39 (R): N 120.600 120.600 125.039 -4.439 RESID 39 (R): HA 5.360 5.360 4.694 0.666 RESID 39 (R): C 175.200 175.200 175.063 0.137 RESID 39 (R): CA 55.100 55.100 55.093 0.007 RESID 39 (R): CB 34.700 34.700 33.424 1.276 RESID 39 (R): H 9.340 9.340 8.340 1.000 RESID 40 (T): N 123.200 123.200 119.244 3.956 RESID 40 (T): HA 5.480 5.480 4.933 0.547 RESID 40 (T): C 173.600 173.600 173.775 -0.175 RESID 40 (T): CA 61.300 61.300 60.850 0.450 RESID 40 (T): CB 70.100 70.100 68.844 1.256 RESID 40 (T): H 9.220 9.220 8.039 1.181 RESID 41 (L): N 128.300 128.300 122.407 5.893 RESID 41 (L): HA 5.280 5.280 5.174 0.106 RESID 41 (L): C 176.700 176.700 174.992 1.708 RESID 41 (L): CA 53.700 53.700 53.029 0.671 RESID 41 (L): CB 44.800 44.800 45.899 -1.099 RESID 41 (L): H 9.770 9.770 8.395 1.375 RESID 42 (H): N 118.700 118.700 119.172 -0.472 RESID 42 (H): HA 4.420 4.420 4.681 -0.261 RESID 42 (H): C 175.700 175.700 176.538 -0.838 RESID 42 (H): CA 57.600 57.600 58.162 -0.562 RESID 42 (H): CB 31.500 31.500 30.704 0.795 RESID 42 (H): H 8.230 8.230 8.556 -0.326 RESID 43 (S): N 115.100 115.100 122.793 -7.693 RESID 43 (S): HA 4.370 4.370 4.266 0.104 RESID 43 (S): C 174.800 174.800 175.479 -0.679 RESID 43 (S): CA 57.900 57.900 61.244 -3.344 RESID 43 (S): CB 63.300 63.300 63.556 -0.256 RESID 43 (S): H 8.740 8.740 8.568 0.172 RESID 44 (D): N 120.800 120.800 117.990 2.810 RESID 44 (D): HA 4.610 4.610 4.890 -0.280 RESID 44 (D): C 176.200 176.200 176.220 -0.020 RESID 44 (D): CA 53.100 53.100 54.122 -1.022 RESID 44 (D): CB 40.900 40.900 40.961 -0.061 RESID 44 (D): H 8.020 8.020 8.460 -0.440 RESID 45 (D): N 118.700 118.700 120.389 -1.689 RESID 45 (D): HA 4.360 4.360 4.519 -0.159 RESID 45 (D): C 177.400 177.400 176.802 0.598 RESID 45 (D): CA 56.300 56.300 56.490 -0.190 RESID 45 (D): CB 40.500 40.500 41.126 -0.626 RESID 45 (D): H 8.140 8.140 8.756 -0.616 RESID 46 (E): N 118.700 118.700 118.747 -0.047 RESID 46 (E): HA 4.120 4.120 4.401 -0.281 RESID 46 (E): C 177.300 177.300 177.195 0.105 RESID 46 (E): CA 57.800 57.800 56.676 1.124 RESID 46 (E): CB 29.700 29.700 30.345 -0.645 RESID 46 (E): H 8.290 8.290 8.297 -0.007 RESID 47 (G): N 109.200 109.200 106.969 2.231 RESID 47 (G): C 174.700 174.700 174.745 -0.045 RESID 47 (G): CA 46.800 46.800 45.639 1.161 RESID 47 (G): H 8.000 8.000 8.548 -0.548 RESID 48 (T): N 117.500 117.500 114.313 3.187 RESID 48 (T): HA 3.940 3.940 4.410 -0.470 RESID 48 (T): C 174.500 174.500 174.066 0.434 RESID 48 (T): CA 64.200 64.200 60.529 3.671 RESID 48 (T): CB 68.800 68.800 70.411 -1.611 RESID 48 (T): H 8.730 8.730 7.698 1.032 RESID 49 (V): N 127.100 127.100 128.643 -1.543 RESID 49 (V): HA 4.180 4.180 4.091 0.089 RESID 49 (V): C 176.800 176.800 176.012 0.788 RESID 49 (V): CA 63.000 63.000 61.814 1.186 RESID 49 (V): CB 32.700 32.700 31.897 0.803 RESID 49 (V): H 8.560 8.560 8.521 0.039 RESID 50 (L): N 129.000 129.000 126.538 2.462 RESID 50 (L): HA 4.390 4.390 4.553 -0.163 RESID 50 (L): C 175.700 175.700 176.693 -0.993 RESID 50 (L): CA 57.000 57.000 56.046 0.954 RESID 50 (L): CB 44.200 44.200 42.830 1.370 RESID 50 (L): H 9.270 9.270 8.394 0.876 RESID 51 (D): N 113.700 113.700 119.571 -5.871 RESID 51 (D): HA 5.090 5.090 4.848 0.242 RESID 51 (D): C 174.300 174.300 173.641 0.659 RESID 51 (D): CA 54.500 54.500 53.599 0.901 RESID 51 (D): CB 48.400 48.400 44.522 3.878 RESID 51 (D): H 7.360 7.360 7.869 -0.509 RESID 52 (D): N 120.000 120.000 119.566 0.434 RESID 52 (D): HA 5.160 5.160 4.628 0.532 RESID 52 (D): C 177.000 177.000 174.762 2.238 RESID 52 (D): CA 53.300 53.300 53.155 0.145 RESID 52 (D): CB 43.400 43.400 43.713 -0.313 RESID 52 (D): H 8.330 8.330 8.079 0.251 RESID 53 (S): N 123.900 123.900 118.530 5.370 RESID 53 (S): HA 4.430 4.430 4.602 -0.172 RESID 53 (S): C 177.300 177.300 176.358 0.942 RESID 53 (S): CA 62.700 62.700 59.481 3.219 RESID 53 (S): CB 61.200 61.200 65.430 -4.231 RESID 53 (S): H 8.930 8.930 8.183 0.747 RESID 54 (R): N 123.800 123.800 122.262 1.538 RESID 54 (R): HA 3.550 3.550 3.653 -0.103 RESID 54 (R): C 179.500 179.500 177.800 1.700 RESID 54 (R): CA 59.700 59.700 57.705 1.996 RESID 54 (R): CB 29.100 29.100 28.242 0.858 RESID 54 (R): H 8.430 8.430 7.913 0.517 RESID 55 (A): N 121.900 121.900 121.681 0.219 RESID 55 (A): HA 4.100 4.100 4.115 -0.015 RESID 55 (A): C 179.100 179.100 178.892 0.208 RESID 55 (A): CA 54.400 54.400 54.200 0.200 RESID 55 (A): CB 18.000 18.000 18.310 -0.310 RESID 55 (A): H 7.460 7.460 8.170 -0.710 RESID 56 (R): N 115.000 115.000 116.686 -1.686 RESID 56 (R): HA 4.430 4.430 4.322 0.108 RESID 56 (R): C 177.300 177.300 177.404 -0.104 RESID 56 (R): CA 56.700 56.700 55.314 1.386 RESID 56 (R): CB 30.900 30.900 30.754 0.146 RESID 56 (R): H 7.490 7.490 7.563 -0.073 RESID 57 (G): N 106.700 106.700 106.780 -0.080 RESID 57 (G): C 173.600 173.600 174.707 -1.107 RESID 57 (G): CA 46.000 46.000 45.408 0.592 RESID 57 (G): H 7.750 7.750 7.705 0.045 RESID 58 (K): N 120.200 120.200 120.867 -0.667 RESID 58 (K): HA 4.850 4.850 4.888 -0.038 RESID 58 (K): C 172.900 172.900 174.600 -1.700 RESID 58 (K): CA 53.800 53.800 52.775 1.025 RESID 58 (K): CB 34.400 34.400 33.585 0.815 RESID 58 (K): H 7.580 7.580 7.874 -0.294 RESID 59 (P): HA 4.050 4.050 4.249 -0.199 RESID 59 (P): C 175.700 175.700 176.555 -0.855 RESID 59 (P): CA 62.400 62.400 61.996 0.404 RESID 59 (P): CB 31.400 31.400 32.096 -0.696 RESID 60 (M): N 121.300 121.300 120.458 0.842 RESID 60 (M): HA 4.350 4.350 4.704 -0.354 RESID 60 (M): C 173.400 173.400 174.818 -1.418 RESID 60 (M): CA 53.600 53.600 54.108 -0.508 RESID 60 (M): CB 31.900 31.900 33.495 -1.595 RESID 60 (M): H 8.300 8.300 8.331 -0.031 RESID 61 (E): N 119.700 119.700 118.307 1.393 RESID 61 (E): HA 5.190 5.190 4.607 0.583 RESID 61 (E): C 175.200 175.200 175.101 0.099 RESID 61 (E): CA 54.000 54.000 55.662 -1.662 RESID 61 (E): CB 32.900 32.900 32.119 0.781 RESID 61 (E): H 7.480 7.480 8.229 -0.749 RESID 62 (L): N 124.200 124.200 126.961 -2.761 RESID 62 (L): HA 4.520 4.520 4.441 0.079 RESID 62 (L): C 174.200 174.200 174.548 -0.348 RESID 62 (L): CA 54.600 54.600 53.496 1.104 RESID 62 (L): CB 47.200 47.200 45.051 2.149 RESID 62 (L): H 9.000 9.000 8.541 0.459 RESID 63 (I): N 125.700 125.700 124.568 1.132 RESID 63 (I): HA 4.860 4.860 4.459 0.401 RESID 63 (I): C 176.200 176.200 175.925 0.275 RESID 63 (I): CA 59.600 59.600 59.537 0.063 RESID 63 (I): CB 37.600 37.600 39.042 -1.442 RESID 63 (I): H 8.710 8.710 8.270 0.440 RESID 64 (I): N 130.100 130.100 128.399 1.701 RESID 64 (I): HA 3.770 3.770 4.191 -0.421 RESID 64 (I): C 178.100 178.100 176.447 1.653 RESID 64 (I): CA 60.500 60.500 59.681 0.819 RESID 64 (I): CB 35.500 35.500 36.080 -0.580 RESID 64 (I): H 9.170 9.170 8.550 0.620 RESID 65 (G): N 117.300 117.300 116.599 0.701 RESID 65 (G): C 175.600 175.600 174.001 1.599 RESID 65 (G): CA 45.800 45.800 46.376 -0.576 RESID 65 (G): H 9.370 9.370 8.834 0.536 RESID 66 (K): N 119.500 119.500 117.671 1.829 RESID 66 (K): HA 4.500 4.500 4.456 0.044 RESID 66 (K): C 176.300 176.300 175.955 0.345 RESID 66 (K): CA 54.700 54.700 56.389 -1.689 RESID 66 (K): CB 31.000 31.000 32.964 -1.964 RESID 66 (K): H 7.900 7.900 8.110 -0.210 RESID 67 (K): N 119.100 119.100 119.140 -0.040 RESID 67 (K): HA 3.990 3.990 4.379 -0.389 RESID 67 (K): C 176.200 176.200 176.151 0.049 RESID 67 (K): CA 56.200 56.200 56.823 -0.623 RESID 67 (K): CB 28.800 28.800 33.165 -4.365 RESID 67 (K): H 9.080 9.080 8.096 0.984 RESID 68 (F): N 121.700 121.700 120.152 1.548 RESID 68 (F): HA 4.390 4.390 4.482 -0.092 RESID 68 (F): C 177.700 177.700 176.349 1.351 RESID 68 (F): CA 59.700 59.700 58.223 1.477 RESID 68 (F): CB 40.100 40.100 40.309 -0.209 RESID 68 (F): H 8.310 8.310 8.046 0.264 RESID 69 (K): N 122.800 122.800 124.437 -1.637 RESID 69 (K): HA 3.710 3.710 4.263 -0.553 RESID 69 (K): C 173.900 173.900 176.043 -2.143 RESID 69 (K): CA 58.200 58.200 57.264 0.936 RESID 69 (K): CB 32.500 32.500 32.531 -0.031 RESID 69 (K): H 7.030 7.030 8.071 -1.041 RESID 70 (L): N 117.500 117.500 123.330 -5.830 RESID 70 (L): HA 4.900 4.900 4.826 0.074 RESID 70 (L): CA 50.600 50.600 52.149 -1.549 RESID 70 (L): CB 42.900 42.900 43.219 -0.319 RESID 70 (L): H 5.740 5.740 7.888 -2.148 RESID 71 (P): HA 4.410 4.410 4.517 -0.107 RESID 71 (P): C 179.300 179.300 178.273 1.027 RESID 71 (P): CA 65.800 65.800 64.326 1.474 RESID 71 (P): CB 32.300 32.300 32.258 0.042 RESID 72 (V): N 116.600 116.600 119.188 -2.588 RESID 72 (V): HA 4.030 4.030 3.742 0.288 RESID 72 (V): C 176.800 176.800 177.202 -0.402 RESID 72 (V): CA 64.200 64.200 65.727 -1.527 RESID 72 (V): CB 30.800 30.800 31.799 -0.999 RESID 72 (V): H 8.870 8.870 8.097 0.773 RESID 73 (W): N 119.900 119.900 119.213 0.687 RESID 73 (W): HA 4.200 4.200 4.158 0.042 RESID 73 (W): C 177.700 177.700 178.427 -0.727 RESID 73 (W): CA 59.500 59.500 60.892 -1.392 RESID 73 (W): CB 28.300 28.300 28.510 -0.210 RESID 73 (W): H 7.800 7.800 8.080 -0.280 RESID 74 (E): N 118.000 118.000 117.465 0.535 RESID 74 (E): HA 3.590 3.590 4.091 -0.501 RESID 74 (E): C 177.100 177.100 179.210 -2.110 RESID 74 (E): CA 60.800 60.800 59.419 1.381 RESID 74 (E): CB 29.300 29.300 29.369 -0.069 RESID 74 (E): H 7.320 7.320 8.287 -0.967 RESID 75 (T): N 114.400 114.400 116.018 -1.618 RESID 75 (T): HA 3.600 3.600 4.037 -0.437 RESID 75 (T): CA 66.100 66.100 65.959 0.141 RESID 75 (T): CB 68.800 68.800 68.600 0.200 RESID 75 (T): H 7.450 7.450 7.567 -0.117 RESID 76 (I): N 112.600 112.600 121.131 -8.531 RESID 76 (I): H 7.830 7.830 8.060 -0.230 RESID 77 (V): N 122.300 122.300 115.493 6.807 RESID 77 (V): HA 3.040 3.040 3.655 -0.615 RESID 77 (V): C 175.700 175.700 177.028 -1.328 RESID 77 (V): CA 66.200 66.200 64.523 1.677 RESID 77 (V): CB 30.700 30.700 30.901 -0.200 RESID 77 (V): H 7.720 7.720 7.705 0.015 RESID 78 (C): N 110.600 110.600 120.342 -9.742 RESID 78 (C): HA 2.130 2.130 3.608 -1.478 RESID 78 (C): C 172.800 172.800 175.491 -2.691 RESID 78 (C): CA 59.900 59.900 61.166 -1.266 RESID 78 (C): CB 26.100 26.100 26.695 -0.595 RESID 78 (C): H 6.270 6.270 7.792 -1.522 RESID 79 (T): N 106.300 106.300 111.638 -5.338 RESID 79 (T): HA 4.480 4.480 4.214 0.266 RESID 79 (T): C 174.400 174.400 173.351 1.049 RESID 79 (T): CA 61.100 61.100 61.671 -0.571 RESID 79 (T): CB 70.800 70.800 68.671 2.129 RESID 79 (T): H 7.000 7.000 7.473 -0.473 RESID 80 (M): N 122.800 122.800 119.552 3.248 RESID 80 (M): HA 4.630 4.630 4.688 -0.058 RESID 80 (M): C 173.300 173.300 173.991 -0.691 RESID 80 (M): CA 56.500 56.500 54.584 1.916 RESID 80 (M): CB 35.800 35.800 36.409 -0.609 RESID 80 (M): H 7.440 7.440 7.062 0.378 RESID 81 (R): N 115.000 115.000 118.245 -3.245 RESID 81 (R): HA 4.380 4.380 4.764 -0.384 RESID 81 (R): C 177.300 177.300 174.761 2.539 RESID 81 (R): CA 55.100 55.100 54.054 1.046 RESID 81 (R): CB 33.700 33.700 32.800 0.900 RESID 81 (R): H 7.260 7.260 8.295 -1.035 RESID 82 (E): N 119.400 119.400 121.332 -1.932 RESID 82 (E): HA 3.470 3.470 4.192 -0.722 RESID 82 (E): C 176.300 176.300 177.300 -1.000 RESID 82 (E): CA 60.100 60.100 58.621 1.479 RESID 82 (E): CB 30.100 30.100 28.631 1.469 RESID 82 (E): H 8.760 8.760 8.929 -0.169 RESID 83 (G): N 111.800 111.800 112.262 -0.462 RESID 83 (G): C 173.500 173.500 174.161 -0.661 RESID 83 (G): CA 45.500 45.500 45.058 0.442 RESID 83 (G): H 8.240 8.240 8.384 -0.144 RESID 84 (E): N 122.600 122.600 121.119 1.481 RESID 84 (E): HA 4.350 4.350 4.954 -0.604 RESID 84 (E): C 175.200 175.200 174.874 0.326 RESID 84 (E): CA 56.000 56.000 54.695 1.305 RESID 84 (E): CB 33.900 33.900 31.355 2.545 RESID 84 (E): H 7.890 7.890 8.134 -0.244 RESID 85 (I): N 123.800 123.800 126.198 -2.398 RESID 85 (I): HA 5.160 5.160 4.644 0.516 RESID 85 (I): C 175.700 175.700 174.196 1.504 RESID 85 (I): CA 60.400 60.400 60.337 0.062 RESID 85 (I): CB 39.900 39.900 39.838 0.062 RESID 85 (I): H 8.840 8.840 8.006 0.834 RESID 86 (A): N 129.100 129.100 130.291 -1.191 RESID 86 (A): HA 4.880 4.880 4.786 0.094 RESID 86 (A): C 173.600 173.600 174.709 -1.109 RESID 86 (A): CA 50.800 50.800 50.997 -0.197 RESID 86 (A): CB 24.200 24.200 22.559 1.641 RESID 86 (A): H 9.110 9.110 8.343 0.767 RESID 87 (Q): N 116.800 116.800 122.390 -5.590 RESID 87 (Q): HA 5.470 5.470 5.002 0.468 RESID 87 (Q): C 174.900 174.900 174.692 0.208 RESID 87 (Q): CA 53.600 53.600 54.044 -0.444 RESID 87 (Q): CB 31.800 31.800 30.381 1.419 RESID 87 (Q): H 8.720 8.720 7.971 0.749 RESID 88 (F): N 120.100 120.100 118.978 1.122 RESID 88 (F): HA 5.250 5.250 4.936 0.314 RESID 88 (F): C 174.300 174.300 173.551 0.749 RESID 88 (F): CA 55.600 55.600 57.126 -1.526 RESID 88 (F): CB 41.100 41.100 40.786 0.314 RESID 88 (F): H 9.050 9.050 8.097 0.953 RESID 89 (L): N 129.500 129.500 117.286 12.214 RESID 89 (L): HA 4.850 4.850 5.479 -0.629 RESID 89 (L): C 176.600 176.600 176.607 -0.007 RESID 89 (L): CA 55.200 55.200 53.925 1.275 RESID 89 (L): CB 42.300 42.300 42.800 -0.500 RESID 89 (L): H 9.000 9.000 8.714 0.286 RESID 90 (C): N 127.300 127.300 119.097 8.203 RESID 90 (C): HA 5.130 5.130 4.833 0.297 RESID 90 (C): C 172.600 172.600 173.808 -1.208 RESID 90 (C): CA 58.800 58.800 57.782 1.018 RESID 90 (C): CB 30.500 30.500 31.496 -0.996 RESID 90 (C): H 9.210 9.210 8.393 0.817 RESID 91 (D): N 119.900 119.900 122.481 -2.581 RESID 91 (D): HA 4.520 4.520 4.750 -0.230 RESID 91 (D): C 175.900 175.900 178.150 -2.250 RESID 91 (D): CA 54.600 54.600 54.446 0.154 RESID 91 (D): CB 43.000 43.000 42.890 0.110 RESID 91 (D): H 8.410 8.410 8.849 -0.439 RESID 92 (I): N 118.600 118.600 122.239 -3.639 RESID 92 (I): HA 3.480 3.480 3.824 -0.344 RESID 92 (I): C 177.900 177.900 177.063 0.837 RESID 92 (I): CA 65.500 65.500 63.735 1.765 RESID 92 (I): CB 38.800 38.800 37.621 1.179 RESID 92 (I): H 8.300 8.300 8.448 -0.148 RESID 93 (K): N 116.400 116.400 119.038 -2.638 RESID 93 (K): HA 4.110 4.110 3.907 0.203 RESID 93 (K): C 177.500 177.500 177.894 -0.394 RESID 93 (K): CA 58.800 58.800 58.794 0.006 RESID 93 (K): CB 30.800 30.800 31.849 -1.049 RESID 93 (K): H 8.560 8.560 7.754 0.806 RESID 94 (H): N 115.700 115.700 115.703 -0.003 RESID 94 (H): HA 4.780 4.780 4.675 0.105 RESID 94 (H): C 178.400 178.400 176.906 1.494 RESID 94 (H): CA 57.800 57.800 57.988 -0.188 RESID 94 (H): CB 33.600 33.600 31.926 1.674 RESID 94 (H): H 7.880 7.880 7.728 0.152 RESID 95 (V): N 108.600 108.600 117.704 -9.104 RESID 95 (V): HA 4.800 4.800 4.332 0.468 RESID 95 (V): C 177.100 177.100 177.380 -0.280 RESID 95 (V): CA 61.100 61.100 63.125 -2.025 RESID 95 (V): CB 32.800 32.800 30.794 2.006 RESID 95 (V): H 8.160 8.160 7.682 0.478 RESID 96 (V): N 125.000 125.000 123.272 1.728 RESID 96 (V): HA 3.990 3.990 3.873 0.117 RESID 96 (V): C 177.500 177.500 176.625 0.875 RESID 96 (V): CA 65.800 65.800 65.763 0.037 RESID 96 (V): CB 32.200 32.200 31.609 0.591 RESID 96 (V): H 7.440 7.440 7.683 -0.242 RESID 97 (L): N 116.800 116.800 112.816 3.984 RESID 97 (L): HA 4.530 4.530 4.642 -0.112 RESID 97 (L): C 177.300 177.300 177.556 -0.256 RESID 97 (L): CA 54.600 54.600 54.072 0.528 RESID 97 (L): CB 42.000 42.000 41.432 0.568 RESID 97 (L): H 8.590 8.590 7.911 0.679 RESID 98 (Y): N 119.500 119.500 123.638 -4.138 RESID 98 (Y): HA 3.860 3.860 4.303 -0.443 RESID 98 (Y): C 172.100 172.100 174.279 -2.179 RESID 98 (Y): CA 64.900 64.900 63.502 1.399 RESID 98 (Y): CB 36.900 36.900 35.926 0.974 RESID 98 (Y): H 8.180 8.180 7.595 0.585 RESID 99 (P): HA 4.000 4.000 4.137 -0.137 RESID 99 (P): C 176.800 176.800 177.722 -0.922 RESID 99 (P): CA 67.400 67.400 65.026 2.374 RESID 99 (P): CB 31.100 31.100 30.618 0.482 RESID 100 (L): N 114.900 114.900 117.188 -2.288 RESID 100 (L): HA 3.930 3.930 4.160 -0.230 RESID 100 (L): C 179.800 179.800 178.027 1.773 RESID 100 (L): CA 58.000 58.000 57.214 0.786 RESID 100 (L): CB 42.200 42.200 41.713 0.487 RESID 100 (L): H 6.990 6.990 7.040 -0.050 RESID 101 (V): N 120.400 120.400 118.694 1.706 RESID 101 (V): HA 3.420 3.420 3.728 -0.308 RESID 101 (V): C 178.200 178.200 177.095 1.105 RESID 101 (V): CA 65.800 65.800 65.095 0.705 RESID 101 (V): CB 31.900 31.900 31.199 0.701 RESID 101 (V): H 7.650 7.650 7.630 0.020 RESID 102 (A): N 123.400 123.400 122.848 0.552 RESID 102 (A): HA 3.690 3.690 3.742 -0.052 RESID 102 (A): C 179.600 179.600 178.694 0.906 RESID 102 (A): CA 55.000 55.000 54.962 0.038 RESID 102 (A): CB 18.100 18.100 17.946 0.154 RESID 102 (A): H 9.090 9.090 7.913 1.177 RESID 103 (K): N 117.600 117.600 114.209 3.391 RESID 103 (K): HA 3.460 3.460 4.347 -0.887 RESID 103 (K): C 178.300 178.300 176.540 1.760 RESID 103 (K): CA 60.700 60.700 56.692 4.008 RESID 103 (K): CB 32.200 32.200 31.327 0.873 RESID 103 (K): H 7.570 7.570 8.435 -0.865 RESID 104 (S): N 113.800 113.800 113.376 0.424 RESID 104 (S): HA 4.350 4.350 4.540 -0.190 RESID 104 (S): C 176.600 176.600 174.759 1.841 RESID 104 (S): CA 61.500 61.500 59.137 2.363 RESID 104 (S): CB 63.000 63.000 65.382 -2.382 RESID 104 (S): H 7.170 7.170 7.660 -0.490 RESID 105 (L): N 121.800 121.800 122.089 -0.289 RESID 105 (L): HA 4.200 4.200 4.033 0.167 RESID 105 (L): C 179.700 179.700 177.241 2.459 RESID 105 (L): CA 57.400 57.400 57.707 -0.307 RESID 105 (L): CB 41.200 41.200 41.786 -0.586 RESID 105 (L): H 8.010 8.010 8.265 -0.255 RESID 106 (R): N 118.200 118.200 119.258 -1.058 RESID 106 (R): HA 4.090 4.090 4.302 -0.212 RESID 106 (R): C 177.500 177.500 176.900 0.600 RESID 106 (R): CA 58.800 58.800 57.994 0.806 RESID 106 (R): CB 31.100 31.100 30.417 0.683 RESID 106 (R): H 8.140 8.140 7.719 0.421 RESID 107 (N): N 117.900 117.900 116.884 1.016 RESID 107 (N): HA 4.690 4.690 4.665 0.025 RESID 107 (N): C 176.200 176.200 177.610 -1.410 RESID 107 (N): CA 54.200 54.200 55.690 -1.490 RESID 107 (N): CB 38.400 38.400 38.288 0.112 RESID 107 (N): H 7.780 7.780 8.572 -0.792 RESID 108 (I): N 120.800 120.800 121.727 -0.927 RESID 108 (I): HA 4.100 4.100 4.058 0.042 RESID 108 (I): C 176.800 176.800 178.160 -1.360 RESID 108 (I): CA 62.700 62.700 62.789 -0.089 RESID 108 (I): CB 38.500 38.500 36.268 2.232 RESID 108 (I): H 8.040 8.040 8.054 -0.014 RESID 109 (A): N 125.800 125.800 121.250 4.550 RESID 109 (A): HA 4.370 4.370 4.139 0.231 RESID 109 (A): C 177.900 177.900 179.350 -1.450 RESID 109 (A): CA 53.100 53.100 54.315 -1.215 RESID 109 (A): CB 19.200 19.200 18.054 1.146 RESID 109 (A): H 8.110 8.110 7.666 0.444 RESID 110 (V): N 116.500 116.500 118.129 -1.629 RESID 110 (V): HA 4.240 4.240 3.890 0.350 RESID 110 (V): C 176.700 176.700 176.708 -0.008 RESID 110 (V): CA 62.300 62.300 64.164 -1.864 RESID 110 (V): CB 32.500 32.500 32.078 0.422 RESID 110 (V): H 7.900 7.900 7.476 0.424 RESID 111 (G): N 111.700 111.700 105.902 5.798 RESID 111 (G): C 174.000 174.000 173.507 0.493 RESID 111 (G): CA 45.500 45.500 44.832 0.668 RESID 111 (G): H 8.300 8.300 7.728 0.572 RESID 112 (K): N 120.400 120.400 121.599 -1.199 RESID 112 (K): HA 4.350 4.350 4.861 -0.511 RESID 112 (K): C 176.000 176.000 174.524 1.476 RESID 112 (K): CA 55.800 55.800 55.300 0.500 RESID 112 (K): CB 33.500 33.500 34.703 -1.202 RESID 112 (K): H 8.140 8.140 7.582 0.558 RESID 113 (D): N 123.200 123.200 126.540 -3.340 RESID 113 (D): HA 4.840 4.840 4.836 0.004 RESID 113 (D): C 175.500 175.500 175.528 -0.028 RESID 113 (D): CA 52.300 52.300 52.876 -0.576 RESID 113 (D): CB 41.600 41.600 41.519 0.081 RESID 113 (D): H 8.490 8.490 8.296 0.194 RESID 114 (P): HA 4.410 4.410 4.178 0.232 RESID 114 (P): C 177.400 177.400 177.628 -0.228 RESID 114 (P): CA 64.000 64.000 64.958 -0.958 RESID 114 (P): CB 32.200 32.200 32.039 0.161 RESID 115 (L): N 119.800 119.800 117.756 2.044 RESID 115 (L): HA 4.290 4.290 4.235 0.055 RESID 115 (L): C 177.700 177.700 177.357 0.343 RESID 115 (L): CA 55.000 55.000 55.842 -0.842 RESID 115 (L): CB 41.500 41.500 42.093 -0.593 RESID 115 (L): H 8.420 8.420 7.640 0.780 RESID 116 (E): N 121.000 121.000 118.408 2.592 RESID 116 (E): HA 4.120 4.120 4.013 0.107 RESID 116 (E): C 177.400 177.400 177.296 0.104 RESID 116 (E): CA 57.700 57.700 56.025 1.675 RESID 116 (E): CB 30.000 30.000 29.235 0.765 RESID 116 (E): H 7.960 7.960 8.392 -0.432 RESID 117 (G): N 110.400 110.400 110.065 0.335 RESID 117 (G): C 174.500 174.500 173.736 0.764 RESID 117 (G): CA 45.600 45.600 44.803 0.797 RESID 117 (G): H 8.530 8.530 8.295 0.235 RESID 118 (Q): N 119.200 119.200 120.972 -1.772 RESID 118 (Q): HA 4.350 4.350 3.985 0.365 RESID 118 (Q): CA 56.000 56.000 56.262 -0.262 RESID 118 (Q): CB 29.500 29.500 28.041 1.459 RESID 118 (Q): H 8.110 8.110 8.299 -0.189 RESID 120 (H): HA 4.490 4.490 4.821 -0.331 RESID 120 (H): CA 59.000 59.000 55.096 3.904 RESID 120 (H): CB 28.200 28.200 30.448 -2.248 RESID 121 (C): C 177.700 177.700 176.998 0.702 RESID 122 (C): N 120.900 120.900 120.379 0.521 RESID 122 (C): HA 4.700 4.700 4.276 0.424 RESID 122 (C): CA 52.200 52.200 61.169 -8.969 RESID 122 (C): CB 42.600 42.600 26.395 16.205 RESID 122 (C): H 8.020 8.020 8.527 -0.507 RESID 123 (G): C 174.200 174.200 173.396 0.804 RESID 123 (G): CA 45.400 45.400 44.930 0.470 RESID 124 (V): N 119.700 119.700 121.583 -1.883 RESID 124 (V): HA 4.070 4.070 4.206 -0.136 RESID 124 (V): C 176.300 176.300 173.872 2.428 RESID 124 (V): CA 62.800 62.800 62.873 -0.073 RESID 124 (V): CB 32.600 32.600 34.595 -1.995 RESID 124 (V): H 8.040 8.040 7.379 0.661 RESID 125 (A): N 126.900 126.900 129.320 -2.420 RESID 125 (A): HA 4.240 4.240 4.364 -0.124 RESID 125 (A): C 177.800 177.800 176.413 1.387 RESID 125 (A): CA 53.000 53.000 52.672 0.327 RESID 125 (A): CB 19.000 19.000 19.149 -0.149 RESID 125 (A): H 8.420 8.420 8.180 0.240 RESID 126 (Q): N 118.900 118.900 121.627 -2.727 RESID 126 (Q): HA 4.270 4.270 4.444 -0.174 RESID 126 (Q): CA 56.200 56.200 56.472 -0.272 RESID 126 (Q): CB 29.400 29.400 29.748 -0.348 RESID 126 (Q): H 8.220 8.220 8.043 0.177 RESID 128 (R): HA 4.290 4.290 4.227 0.063 RESID 128 (R): C 176.300 176.300 174.773 1.527 RESID 128 (R): CA 56.500 56.500 56.225 0.275 RESID 128 (R): CB 31.100 31.100 28.869 2.231 RESID 129 (E): N 121.400 121.400 123.056 -1.656 RESID 129 (E): HA 4.200 4.200 4.263 -0.063 RESID 129 (E): CA 56.900 56.900 56.246 0.654 RESID 129 (E): CB 30.300 30.300 30.060 0.240 RESID 129 (E): H 8.450 8.450 8.469 -0.019 RESID 130 (H): HA 4.620 4.620 4.707 -0.087 RESID 130 (H): CA 56.400 56.400 55.092 1.308 RESID 130 (H): CB 31.200 31.200 30.643 0.557 RESID 131 (S): HA 4.610 4.610 4.612 -0.002 RESID 131 (S): CA 58.300 58.300 58.109 0.191 RESID 131 (S): CB 61.900 61.900 64.058 -2.158 RESID 132 (S): HA 4.520 4.520 4.646 -0.126 RESID 132 (S): C 175.400 175.400 173.419 1.981 RESID 132 (S): CA 58.200 58.200 58.424 -0.224 RESID 132 (S): CB 63.900 63.900 63.463 0.437 RESID 133 (L): N 126.800 126.800 124.977 1.823 RESID 133 (L): HA 4.350 4.350 4.552 -0.202 RESID 133 (L): C 178.000 178.000 176.593 1.407 RESID 133 (L): CA 55.600 55.600 54.837 0.763 RESID 133 (L): CB 42.500 42.500 45.249 -2.749 RESID 133 (L): H 9.620 9.620 7.970 1.650 RESID 134 (G): N 108.200 108.200 108.913 -0.713 RESID 134 (G): C 173.200 173.200 172.865 0.335 RESID 134 (G): CA 45.200 45.200 45.073 0.127 RESID 134 (G): H 8.670 8.670 8.379 0.291 RESID 135 (H): N 117.400 117.400 119.148 -1.748 RESID 135 (H): HA 4.800 4.800 4.863 -0.063 RESID 135 (H): CA 54.800 54.800 55.849 -1.049 RESID 135 (H): CB 33.400 33.400 32.589 0.811 RESID 135 (H): H 7.460 7.460 7.954 -0.494 RESID 136 (A): HA 4.220 4.220 4.536 -0.316 RESID 136 (A): C 179.700 179.700 177.960 1.740 RESID 136 (A): CA 55.600 55.600 52.142 3.458 RESID 136 (A): CB 18.500 18.500 20.478 -1.978 RESID 137 (D): N 117.900 117.900 119.206 -1.306 RESID 137 (D): HA 4.380 4.380 4.576 -0.196 RESID 137 (D): C 179.100 179.100 177.722 1.378 RESID 137 (D): CA 56.000 56.000 56.914 -0.914 RESID 137 (D): CB 38.000 38.000 41.272 -3.272 RESID 137 (D): H 9.040 9.040 8.637 0.403 RESID 138 (L): N 123.000 123.000 115.445 7.555 RESID 138 (L): HA 4.200 4.200 4.418 -0.218 RESID 138 (L): C 178.800 178.800 177.995 0.805 RESID 138 (L): CA 57.000 57.000 56.679 0.321 RESID 138 (L): CB 41.300 41.300 41.854 -0.554 RESID 138 (L): H 7.980 7.980 8.121 -0.141 RESID 139 (D): N 120.800 120.800 118.583 2.217 RESID 139 (D): HA 4.480 4.480 4.436 0.044 RESID 139 (D): C 179.200 179.200 177.137 2.063 RESID 139 (D): CA 57.700 57.700 56.109 1.591 RESID 139 (D): CB 39.800 39.800 40.824 -1.024 RESID 139 (D): H 8.560 8.560 8.255 0.305 RESID 140 (A): N 122.100 122.100 121.292 0.808 RESID 140 (A): HA 4.190 4.190 4.103 0.087 RESID 140 (A): C 180.500 180.500 179.192 1.308 RESID 140 (A): CA 55.200 55.200 54.651 0.548 RESID 140 (A): CB 17.900 17.900 18.493 -0.593 RESID 140 (A): H 7.930 7.930 7.590 0.340 RESID 141 (L): N 119.100 119.100 116.027 3.073 RESID 141 (L): HA 4.180 4.180 4.310 -0.130 RESID 141 (L): C 178.400 178.400 178.334 0.066 RESID 141 (L): CA 56.900 56.900 56.638 0.262 RESID 141 (L): CB 42.200 42.200 41.637 0.563 RESID 141 (L): H 7.390 7.390 7.603 -0.213 RESID 142 (Q): N 117.100 117.100 115.622 1.478 RESID 142 (Q): HA 4.110 4.110 4.020 0.090 RESID 142 (Q): C 177.900 177.900 177.889 0.011 RESID 142 (Q): CA 58.600 58.600 57.956 0.644 RESID 142 (Q): CB 28.800 28.800 28.781 0.019 RESID 142 (Q): H 8.040 8.040 8.346 -0.306 RESID 143 (Q): N 115.000 115.000 116.580 -1.580 RESID 143 (Q): HA 4.150 4.150 4.297 -0.147 RESID 143 (Q): C 176.100 176.100 175.854 0.246 RESID 143 (Q): CA 57.200 57.200 56.495 0.705 RESID 143 (Q): CB 29.400 29.400 29.760 -0.360 RESID 143 (Q): H 7.480 7.480 8.301 -0.821 RESID 144 (N): N 116.000 116.000 116.802 -0.802 RESID 144 (N): HA 5.110 5.110 5.122 -0.012 RESID 144 (N): C 169.800 169.800 172.877 -3.077 RESID 144 (N): CA 51.100 51.100 50.854 0.246 RESID 144 (N): CB 39.700 39.700 40.173 -0.473 RESID 144 (N): H 7.690 7.690 7.919 -0.229 RESID 145 (P): HA 4.580 4.580 4.746 -0.166 RESID 145 (P): C 176.200 176.200 175.838 0.362 RESID 145 (P): CA 64.200 64.200 63.090 1.110 RESID 145 (P): CB 32.700 32.700 32.563 0.137 RESID 146 (Q): N 118.600 118.600 121.494 -2.894 RESID 146 (Q): HA 4.810 4.810 4.804 0.006 RESID 146 (Q): CA 53.000 53.000 52.761 0.239 RESID 146 (Q): CB 32.200 32.200 32.439 -0.239 RESID 146 (Q): H 8.190 8.190 8.186 0.004 RESID 147 (P): HA 4.410 4.410 4.618 -0.208 RESID 147 (P): C 176.200 176.200 175.551 0.649 RESID 147 (P): CA 63.700 63.700 62.883 0.817 RESID 147 (P): CB 32.300 32.300 32.294 0.006 RESID 148 (L): N 118.100 118.100 122.613 -4.513 RESID 148 (L): HA 4.850 4.850 4.427 0.423 RESID 148 (L): C 175.000 175.000 176.726 -1.726 RESID 148 (L): CA 52.500 52.500 52.936 -0.436 RESID 148 (L): CB 46.900 46.900 44.159 2.741 RESID 148 (L): H 7.210 7.210 8.211 -1.001 RESID 149 (I): N 119.200 119.200 120.560 -1.360 RESID 149 (I): HA 4.860 4.860 4.343 0.517 RESID 149 (I): C 175.500 175.500 174.890 0.610 RESID 149 (I): CA 59.500 59.500 59.905 -0.405 RESID 149 (I): CB 40.300 40.300 36.989 3.311 RESID 149 (I): H 8.430 8.430 8.512 -0.082 RESID 150 (F): N 122.900 122.900 127.488 -4.588 RESID 150 (F): HA 5.790 5.790 4.641 1.149 RESID 150 (F): C 174.900 174.900 174.895 0.005 RESID 150 (F): CA 56.100 56.100 56.333 -0.233 RESID 150 (F): CB 40.700 40.700 38.628 2.072 RESID 150 (F): H 8.870 8.870 8.763 0.107 RESID 151 (H): N 130.500 130.500 127.002 3.498 RESID 151 (H): HA 5.060 5.060 4.643 0.417 RESID 151 (H): C 174.500 174.500 174.621 -0.121 RESID 151 (H): CA 56.500 56.500 55.147 1.353 RESID 151 (H): CB 32.900 32.900 30.062 2.838 RESID 151 (H): H 10.150 10.150 8.522 1.628 RESID 152 (M): N 125.100 125.100 126.403 -1.303 RESID 152 (M): HA 5.430 5.430 5.157 0.273 RESID 152 (M): C 174.000 174.000 175.194 -1.194 RESID 152 (M): CA 53.600 53.600 52.587 1.013 RESID 152 (M): CB 37.400 37.400 33.325 4.075 RESID 152 (M): H 9.170 9.170 7.902 1.268 RESID 153 (E): N 122.400 122.400 123.564 -1.164 RESID 153 (E): HA 5.060 5.060 4.894 0.166 RESID 153 (E): C 175.200 175.200 175.273 -0.073 RESID 153 (E): CA 53.900 53.900 55.209 -1.309 RESID 153 (E): CB 31.600 31.600 32.351 -0.751 RESID 153 (E): H 9.000 9.000 8.615 0.385 RESID 154 (M): N 125.100 125.100 127.881 -2.781 RESID 154 (M): HA 4.810 4.810 4.506 0.304 RESID 154 (M): C 175.900 175.900 174.904 0.996 RESID 154 (M): CA 55.000 55.000 55.533 -0.533 RESID 154 (M): CB 30.300 30.300 33.013 -2.713 RESID 154 (M): H 8.810 8.810 8.757 0.053 RESID 155 (L): N 132.100 132.100 124.889 7.211 RESID 155 (L): HA 4.530 4.530 4.698 -0.168 RESID 155 (L): C 177.700 177.700 177.370 0.330 RESID 155 (L): CA 56.800 56.800 55.184 1.616 RESID 155 (L): CB 42.100 42.100 42.806 -0.706 RESID 155 (L): H 9.290 9.290 8.106 1.184 RESID 156 (K): N 116.500 116.500 117.144 -0.644 RESID 156 (K): HA 4.670 4.670 4.613 0.057 RESID 156 (K): C 173.200 173.200 174.146 -0.946 RESID 156 (K): CA 56.000 56.000 55.250 0.750 RESID 156 (K): CB 36.300 36.300 37.335 -1.035 RESID 156 (K): H 7.920 7.920 7.896 0.024 RESID 157 (V): N 124.800 124.800 120.442 4.358 RESID 157 (V): HA 4.700 4.700 4.745 -0.045 RESID 157 (V): C 175.500 175.500 173.971 1.529 RESID 157 (V): CA 62.500 62.500 61.246 1.254 RESID 157 (V): CB 33.600 33.600 34.565 -0.965 RESID 157 (V): H 9.230 9.230 8.345 0.885 RESID 158 (E): N 126.300 126.300 128.397 -2.097 RESID 158 (E): HA 4.760 4.760 4.664 0.096 RESID 158 (E): C 175.000 175.000 174.978 0.022 RESID 158 (E): CA 54.600 54.600 54.712 -0.112 RESID 158 (E): CB 34.000 34.000 33.355 0.645 RESID 158 (E): H 9.050 9.050 8.656 0.394 RESID 159 (S): N 120.600 120.600 119.556 1.044 RESID 159 (S): HA 4.430 4.430 4.619 -0.189 RESID 159 (S): C 171.900 171.900 172.697 -0.797 RESID 159 (S): CA 58.400 58.400 56.443 1.957 RESID 159 (S): CB 61.900 61.900 63.272 -1.372 RESID 159 (S): H 8.840 8.840 8.699 0.141 RESID 160 (P): HA 4.290 4.290 4.563 -0.273 RESID 160 (P): C 177.400 177.400 176.849 0.551 RESID 160 (P): CA 64.200 64.200 63.968 0.232 RESID 160 (P): CB 31.700 31.700 30.738 0.962 RESID 161 (G): N 110.400 110.400 114.344 -3.944 RESID 161 (G): C 175.600 175.600 175.265 0.335 RESID 161 (G): CA 45.400 45.400 45.537 -0.137 RESID 161 (G): H 8.440 8.440 8.487 -0.047 RESID 162 (T): N 108.200 108.200 118.013 -9.813 RESID 162 (T): HA 4.470 4.470 4.398 0.072 RESID 162 (T): C 173.400 173.400 174.993 -1.593 RESID 162 (T): CA 62.400 62.400 61.852 0.548 RESID 162 (T): CB 70.300 70.300 69.650 0.650 RESID 162 (T): H 7.600 7.600 8.035 -0.435 RESID 163 (Y): N 117.900 117.900 122.421 -4.521 RESID 163 (Y): HA 4.940 4.940 4.692 0.248 RESID 163 (Y): C 174.300 174.300 174.536 -0.236 RESID 163 (Y): CA 54.700 54.700 57.326 -2.626 RESID 163 (Y): CB 40.300 40.300 38.313 1.987 RESID 163 (Y): H 7.070 7.070 7.771 -0.701 RESID 164 (Q): N 121.900 121.900 121.996 -0.096 RESID 164 (Q): HA 4.260 4.260 4.311 -0.051 RESID 164 (Q): C 175.500 175.500 175.152 0.348 RESID 164 (Q): CA 55.700 55.700 54.899 0.801 RESID 164 (Q): CB 29.500 29.500 30.700 -1.200 RESID 164 (Q): H 8.720 8.720 8.497 0.223 RESID 165 (Q): N 125.000 125.000 122.752 2.248 RESID 165 (Q): HA 4.390 4.390 4.501 -0.111 RESID 165 (Q): C 174.600 174.600 175.934 -1.334 RESID 165 (Q): CA 55.900 55.900 55.075 0.825 RESID 165 (Q): CB 30.200 30.200 29.727 0.473 RESID 165 (Q): H 8.640 8.640 8.537 0.103 N HA C CA CB H RESID 3 (D): ----- 0.172 -0.586 -0.110 -0.085 ----- RESID 4 (I): -2.032 -0.056 -1.102 0.461 1.033 0.053 RESID 5 (I): -1.288 0.145 1.223 -0.145 -0.207 -0.093 RESID 6 (A): 3.597 0.067 0.621 0.120 0.157 0.180 RESID 7 (R): 1.947 -0.077 1.962 0.993 0.282 0.660 RESID 8 (L): 1.241 -0.083 0.197 1.087 -0.945 0.201 RESID 9 (R): 1.307 -0.169 2.514 1.054 0.203 0.363 RESID 10 (E): 3.237 -0.086 0.036 1.549 0.394 -0.020 RESID 11 (D): -2.007 0.557 0.435 -1.292 1.099 -0.001 RESID 12 (G): 0.506 ----- -0.605 2.242 ----- 0.361 RESID 13 (I): 0.118 0.762 1.040 -0.295 2.056 0.393 RESID 14 (Q): 5.486 0.033 1.086 -0.423 -2.418 1.087 RESID 15 (K): 2.542 1.663 -0.749 0.440 2.417 0.440 RESID 16 (R): 3.712 0.121 1.043 -0.375 0.116 0.891 RESID 17 (V): 2.954 -0.562 0.160 3.619 -2.396 0.674 RESID 18 (I): 3.204 -0.175 -0.299 -0.952 -0.453 0.244 RESID 19 (Q): 2.026 -0.011 -0.348 0.386 3.287 0.510 RESID 20 (E): 0.474 -0.271 1.240 -0.007 -0.017 0.338 RESID 21 (G): -1.427 ----- -2.474 -1.033 ----- 0.883 RESID 22 (R): -3.894 0.349 0.765 -1.709 3.834 0.542 RESID 23 (G): -3.895 ----- 1.316 0.380 ----- 0.701 RESID 24 (E): 0.036 -0.161 1.663 -0.418 -0.142 0.150 RESID 25 (L): 1.053 -0.153 -1.219 0.080 -0.043 0.394 RESID 26 (P): ----- -0.353 -3.003 0.012 -1.307 ----- RESID 27 (D): -0.119 -0.067 -0.311 -1.865 -0.905 -0.155 RESID 28 (F): 3.303 -0.068 0.586 1.035 1.731 -0.482 RESID 29 (Q): -0.741 -0.230 1.988 0.961 -1.086 0.651 RESID 30 (D): 3.811 -0.276 -0.030 1.861 0.318 0.404 RESID 31 (G): -1.850 ----- 2.284 0.332 ----- 0.118 RESID 32 (T): 7.785 0.133 -0.795 3.856 -1.075 1.257 RESID 33 (K): -1.232 0.485 0.067 0.106 1.952 0.817 RESID 34 (A): 3.356 0.590 -0.944 -0.336 1.183 1.068 RESID 35 (T): -2.781 0.396 0.247 0.206 0.026 0.668 RESID 36 (F): -1.192 0.344 0.163 -0.323 0.739 0.805 RESID 37 (H): 0.838 0.193 0.422 -1.073 1.474 -0.023 RESID 38 (Y): 0.934 1.042 0.646 -0.701 2.388 -0.032 RESID 39 (R): -4.439 0.666 0.137 0.007 1.276 1.000 RESID 40 (T): 3.956 0.547 -0.175 0.450 1.256 1.181 RESID 41 (L): 5.893 0.106 1.708 0.671 -1.099 1.375 RESID 42 (H): -0.472 -0.261 -0.838 -0.562 0.795 -0.326 RESID 43 (S): -7.693 0.104 -0.679 -3.344 -0.256 0.172 RESID 44 (D): 2.810 -0.280 -0.020 -1.022 -0.061 -0.440 RESID 45 (D): -1.689 -0.159 0.598 -0.190 -0.626 -0.616 RESID 46 (E): -0.047 -0.281 0.105 1.124 -0.645 -0.007 RESID 47 (G): 2.231 ----- -0.045 1.161 ----- -0.548 RESID 48 (T): 3.187 -0.470 0.434 3.671 -1.611 1.032 RESID 49 (V): -1.543 0.089 0.788 1.186 0.803 0.039 RESID 50 (L): 2.462 -0.163 -0.993 0.954 1.370 0.876 RESID 51 (D): -5.871 0.242 0.659 0.901 3.878 -0.509 RESID 52 (D): 0.434 0.532 2.238 0.145 -0.313 0.251 RESID 53 (S): 5.370 -0.172 0.942 3.219 -4.231 0.747 RESID 54 (R): 1.538 -0.103 1.700 1.996 0.858 0.517 RESID 55 (A): 0.219 -0.015 0.208 0.200 -0.310 -0.710 RESID 56 (R): -1.686 0.108 -0.104 1.386 0.146 -0.073 RESID 57 (G): -0.080 ----- -1.107 0.592 ----- 0.045 RESID 58 (K): -0.667 -0.038 -1.700 1.025 0.815 -0.294 RESID 59 (P): ----- -0.199 -0.855 0.404 -0.696 ----- RESID 60 (M): 0.842 -0.354 -1.418 -0.508 -1.595 -0.031 RESID 61 (E): 1.393 0.583 0.099 -1.662 0.781 -0.749 RESID 62 (L): -2.761 0.079 -0.348 1.104 2.149 0.459 RESID 63 (I): 1.132 0.401 0.275 0.063 -1.442 0.440 RESID 64 (I): 1.701 -0.421 1.653 0.819 -0.580 0.620 RESID 65 (G): 0.701 ----- 1.599 -0.576 ----- 0.536 RESID 66 (K): 1.829 0.044 0.345 -1.689 -1.964 -0.210 RESID 67 (K): -0.040 -0.389 0.049 -0.623 -4.365 0.984 RESID 68 (F): 1.548 -0.092 1.351 1.477 -0.209 0.264 RESID 69 (K): -1.637 -0.553 -2.143 0.936 -0.031 -1.041 RESID 70 (L): -5.830 0.074 ----- -1.549 -0.319 -2.148 RESID 71 (P): ----- -0.107 1.027 1.474 0.042 ----- RESID 72 (V): -2.588 0.288 -0.402 -1.527 -0.999 0.773 RESID 73 (W): 0.687 0.042 -0.727 -1.392 -0.210 -0.280 RESID 74 (E): 0.535 -0.501 -2.110 1.381 -0.069 -0.967 RESID 75 (T): -1.618 -0.437 ----- 0.141 0.200 -0.117 RESID 76 (I): -8.531 ----- ----- ----- ----- -0.230 RESID 77 (V): 6.807 -0.615 -1.328 1.677 -0.200 0.015 RESID 78 (C): -9.742 -1.478 -2.691 -1.266 -0.595 -1.522 RESID 79 (T): -5.338 0.266 1.049 -0.571 2.129 -0.473 RESID 80 (M): 3.248 -0.058 -0.691 1.916 -0.609 0.378 RESID 81 (R): -3.245 -0.384 2.539 1.046 0.900 -1.035 RESID 82 (E): -1.932 -0.722 -1.000 1.479 1.469 -0.169 RESID 83 (G): -0.462 ----- -0.661 0.442 ----- -0.144 RESID 84 (E): 1.481 -0.604 0.326 1.305 2.545 -0.244 RESID 85 (I): -2.398 0.516 1.504 0.062 0.062 0.834 RESID 86 (A): -1.191 0.094 -1.109 -0.197 1.641 0.767 RESID 87 (Q): -5.590 0.468 0.208 -0.444 1.419 0.749 RESID 88 (F): 1.122 0.314 0.749 -1.526 0.314 0.953 RESID 89 (L): 12.214 -0.629 -0.007 1.275 -0.500 0.286 RESID 90 (C): 8.203 0.297 -1.208 1.018 -0.996 0.817 RESID 91 (D): -2.581 -0.230 -2.250 0.154 0.110 -0.439 RESID 92 (I): -3.639 -0.344 0.837 1.765 1.179 -0.148 RESID 93 (K): -2.638 0.203 -0.394 0.006 -1.049 0.806 RESID 94 (H): -0.003 0.105 1.494 -0.188 1.674 0.152 RESID 95 (V): -9.104 0.468 -0.280 -2.025 2.006 0.478 RESID 96 (V): 1.728 0.117 0.875 0.037 0.591 -0.242 RESID 97 (L): 3.984 -0.112 -0.256 0.528 0.568 0.679 RESID 98 (Y): -4.138 -0.443 -2.179 1.399 0.974 0.585 RESID 99 (P): ----- -0.137 -0.922 2.374 0.482 ----- RESID 100 (L): -2.288 -0.230 1.773 0.786 0.487 -0.050 RESID 101 (V): 1.706 -0.308 1.105 0.705 0.701 0.020 RESID 102 (A): 0.552 -0.052 0.906 0.038 0.154 1.177 RESID 103 (K): 3.391 -0.887 1.760 4.008 0.873 -0.865 RESID 104 (S): 0.424 -0.190 1.841 2.363 -2.382 -0.490 RESID 105 (L): -0.289 0.167 2.459 -0.307 -0.586 -0.255 RESID 106 (R): -1.058 -0.212 0.600 0.806 0.683 0.421 RESID 107 (N): 1.016 0.025 -1.410 -1.490 0.112 -0.792 RESID 108 (I): -0.927 0.042 -1.360 -0.089 2.232 -0.014 RESID 109 (A): 4.550 0.231 -1.450 -1.215 1.146 0.444 RESID 110 (V): -1.629 0.350 -0.008 -1.864 0.422 0.424 RESID 111 (G): 5.798 ----- 0.493 0.668 ----- 0.572 RESID 112 (K): -1.199 -0.511 1.476 0.500 -1.202 0.558 RESID 113 (D): -3.340 0.004 -0.028 -0.576 0.081 0.194 RESID 114 (P): ----- 0.232 -0.228 -0.958 0.161 ----- RESID 115 (L): 2.044 0.055 0.343 -0.842 -0.593 0.780 RESID 116 (E): 2.592 0.107 0.104 1.675 0.765 -0.432 RESID 117 (G): 0.335 ----- 0.764 0.797 ----- 0.235 RESID 118 (Q): -1.772 0.365 ----- -0.262 1.459 -0.189 RESID 120 (H): ----- -0.331 ----- 3.904 -2.248 ----- RESID 121 (C): ----- ----- 0.702 ----- ----- ----- RESID 122 (C): 0.521 0.424 ----- -8.969 16.205 -0.507 RESID 123 (G): ----- ----- 0.804 0.470 ----- ----- RESID 124 (V): -1.883 -0.136 2.428 -0.073 -1.995 0.661 RESID 125 (A): -2.420 -0.124 1.387 0.327 -0.149 0.240 RESID 126 (Q): -2.727 -0.174 ----- -0.272 -0.348 0.177 RESID 128 (R): ----- 0.063 1.527 0.275 2.231 ----- RESID 129 (E): -1.656 -0.063 ----- 0.654 0.240 -0.019 RESID 130 (H): ----- -0.087 ----- 1.308 0.557 ----- RESID 131 (S): ----- -0.002 ----- 0.191 -2.158 ----- RESID 132 (S): ----- -0.126 1.981 -0.224 0.437 ----- RESID 133 (L): 1.823 -0.202 1.407 0.763 -2.749 1.650 RESID 134 (G): -0.713 ----- 0.335 0.127 ----- 0.291 RESID 135 (H): -1.748 -0.063 ----- -1.049 0.811 -0.494 RESID 136 (A): ----- -0.316 1.740 3.458 -1.978 ----- RESID 137 (D): -1.306 -0.196 1.378 -0.914 -3.272 0.403 RESID 138 (L): 7.555 -0.218 0.805 0.321 -0.554 -0.141 RESID 139 (D): 2.217 0.044 2.063 1.591 -1.024 0.305 RESID 140 (A): 0.808 0.087 1.308 0.548 -0.593 0.340 RESID 141 (L): 3.073 -0.130 0.066 0.262 0.563 -0.213 RESID 142 (Q): 1.478 0.090 0.011 0.644 0.019 -0.306 RESID 143 (Q): -1.580 -0.147 0.246 0.705 -0.360 -0.821 RESID 144 (N): -0.802 -0.012 -3.077 0.246 -0.473 -0.229 RESID 145 (P): ----- -0.166 0.362 1.110 0.137 ----- RESID 146 (Q): -2.894 0.006 ----- 0.239 -0.239 0.004 RESID 147 (P): ----- -0.208 0.649 0.817 0.006 ----- RESID 148 (L): -4.513 0.423 -1.726 -0.436 2.741 -1.001 RESID 149 (I): -1.360 0.517 0.610 -0.405 3.311 -0.082 RESID 150 (F): -4.588 1.149 0.005 -0.233 2.072 0.107 RESID 151 (H): 3.498 0.417 -0.121 1.353 2.838 1.628 RESID 152 (M): -1.303 0.273 -1.194 1.013 4.075 1.268 RESID 153 (E): -1.164 0.166 -0.073 -1.309 -0.751 0.385 RESID 154 (M): -2.781 0.304 0.996 -0.533 -2.713 0.053 RESID 155 (L): 7.211 -0.168 0.330 1.616 -0.706 1.184 RESID 156 (K): -0.644 0.057 -0.946 0.750 -1.035 0.024 RESID 157 (V): 4.358 -0.045 1.529 1.254 -0.965 0.885 RESID 158 (E): -2.097 0.096 0.022 -0.112 0.645 0.394 RESID 159 (S): 1.044 -0.189 -0.797 1.957 -1.372 0.141 RESID 160 (P): ----- -0.273 0.551 0.232 0.962 ----- RESID 161 (G): -3.944 ----- 0.335 -0.137 ----- -0.047 RESID 162 (T): -9.813 0.072 -1.593 0.548 0.650 -0.435 RESID 163 (Y): -4.521 0.248 -0.236 -2.626 1.987 -0.701 RESID 164 (Q): -0.096 -0.051 0.348 0.801 -1.200 0.223 RESID 165 (Q): 2.248 -0.111 -1.334 0.825 0.473 0.103 DATA CS_STAT_INFO N RMS: 3.471 ppm Count: 144 Average Difference: -0.002 +/- 3.483 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 173 Average Difference: -0.029 +/- 0.377 ppm DATA CS_STAT_INFO C RMS: 1.198 ppm Count: 149 Average Difference: -0.188 +/- 1.187 ppm DATA CS_STAT_INFO CA RMS: 1.463 ppm Count: 160 Average Difference: -0.299 +/- 1.436 ppm DATA CS_STAT_INFO CB RMS: 1.984 ppm Count: 147 Average Difference: -0.270 +/- 1.972 ppm DATA CS_STAT_INFO HN RMS: 0.636 ppm Count: 144 Average Difference: -0.183 +/- 0.611 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 3.970 3.970 4.527 -0.557 RESID 2 (A): CA 51.900 51.900 52.362 -0.462 RESID 2 (A): CB 20.300 20.300 20.145 0.155 RESID 3 (D): HA 4.730 4.730 4.920 -0.190 RESID 3 (D): C 176.300 176.300 175.875 0.425 RESID 3 (D): CA 53.600 53.600 53.680 -0.080 RESID 3 (D): CB 41.500 41.500 41.603 -0.103 RESID 4 (I): N 123.600 123.600 123.412 0.188 RESID 4 (I): HA 3.840 3.840 3.876 -0.036 RESID 4 (I): C 176.900 176.900 177.828 -0.928 RESID 4 (I): CA 63.800 63.800 62.955 0.845 RESID 4 (I): CB 38.500 38.500 37.364 1.136 RESID 4 (I): H 8.430 8.430 8.759 -0.329 RESID 5 (I): N 120.000 120.000 121.361 -1.361 RESID 5 (I): HA 3.740 3.740 3.697 0.043 RESID 5 (I): C 179.400 179.400 178.254 1.146 RESID 5 (I): CA 64.200 64.200 64.181 0.019 RESID 5 (I): CB 35.800 35.800 36.138 -0.338 RESID 5 (I): H 7.840 7.840 7.922 -0.082 RESID 6 (A): N 124.500 124.500 120.258 4.242 RESID 6 (A): HA 4.100 4.100 4.186 -0.086 RESID 6 (A): C 180.000 180.000 179.532 0.468 RESID 6 (A): CA 55.100 55.100 54.889 0.210 RESID 6 (A): CB 18.500 18.500 18.026 0.474 RESID 6 (A): H 8.040 8.040 8.290 -0.250 RESID 7 (R): N 119.200 119.200 117.548 1.652 RESID 7 (R): HA 4.090 4.090 4.183 -0.093 RESID 7 (R): C 179.800 179.800 177.768 2.032 RESID 7 (R): CA 59.200 59.200 58.361 0.839 RESID 7 (R): CB 30.000 30.000 29.869 0.131 RESID 7 (R): H 8.080 8.080 7.523 0.557 RESID 8 (L): N 120.100 120.100 119.093 1.007 RESID 8 (L): HA 4.100 4.100 4.186 -0.086 RESID 8 (L): C 179.400 179.400 179.167 0.233 RESID 8 (L): CA 58.100 58.100 57.139 0.961 RESID 8 (L): CB 41.000 41.000 42.021 -1.021 RESID 8 (L): H 8.220 8.220 8.028 0.192 RESID 9 (R): N 120.700 120.700 119.441 1.259 RESID 9 (R): HA 4.010 4.010 4.222 -0.212 RESID 9 (R): C 180.800 180.800 178.266 2.534 RESID 9 (R): CA 59.800 59.800 58.690 1.110 RESID 9 (R): CB 29.800 29.800 29.534 0.266 RESID 9 (R): H 8.010 8.010 7.528 0.482 RESID 10 (E): N 119.700 119.700 118.401 1.299 RESID 10 (E): HA 4.150 4.150 4.279 -0.129 RESID 10 (E): C 176.900 176.900 176.937 -0.037 RESID 10 (E): CA 58.700 58.700 57.417 1.282 RESID 10 (E): CB 29.400 29.400 28.892 0.508 RESID 10 (E): H 7.970 7.970 8.071 -0.101 RESID 11 (D): N 117.800 117.800 120.311 -2.511 RESID 11 (D): HA 5.210 5.210 4.738 0.472 RESID 11 (D): C 177.000 177.000 176.225 0.775 RESID 11 (D): CA 53.300 53.300 52.802 0.498 RESID 11 (D): CB 42.700 42.700 40.285 2.416 RESID 11 (D): H 7.630 7.630 7.497 0.133 RESID 12 (G): N 107.600 107.600 106.819 0.781 RESID 12 (G): C 173.800 173.800 174.151 -0.351 RESID 12 (G): CA 47.600 47.600 45.977 1.623 RESID 12 (G): H 8.010 8.010 7.822 0.188 RESID 13 (I): N 120.200 120.200 113.777 6.423 RESID 13 (I): HA 4.880 4.880 4.865 0.015 RESID 13 (I): C 175.000 175.000 173.676 1.324 RESID 13 (I): CA 60.400 60.400 58.515 1.885 RESID 13 (I): CB 40.900 40.900 40.212 0.688 RESID 13 (I): H 8.000 8.000 7.011 0.989 RESID 14 (Q): N 126.100 126.100 122.639 3.461 RESID 14 (Q): HA 4.570 4.570 4.546 0.024 RESID 14 (Q): C 174.900 174.900 174.418 0.482 RESID 14 (Q): CA 54.100 54.100 54.495 -0.396 RESID 14 (Q): CB 29.700 29.700 31.765 -2.065 RESID 14 (Q): H 9.130 9.130 8.001 1.129 RESID 15 (K): N 127.900 127.900 118.614 9.286 RESID 15 (K): HA 4.690 4.690 2.856 1.834 RESID 15 (K): C 174.600 174.600 174.499 0.101 RESID 15 (K): CA 55.500 55.500 54.961 0.539 RESID 15 (K): CB 34.900 34.900 33.334 1.566 RESID 15 (K): H 8.670 8.670 8.117 0.553 RESID 16 (R): N 128.000 128.000 123.730 4.270 RESID 16 (R): HA 4.470 4.470 4.323 0.147 RESID 16 (R): C 174.900 174.900 174.133 0.767 RESID 16 (R): CA 55.000 55.000 55.690 -0.690 RESID 16 (R): CB 33.300 33.300 32.791 0.509 RESID 16 (R): H 8.800 8.800 8.111 0.689 RESID 17 (V): N 127.300 127.300 126.010 1.290 RESID 17 (V): HA 3.640 3.640 4.127 -0.487 RESID 17 (V): C 175.400 175.400 175.501 -0.101 RESID 17 (V): CA 64.700 64.700 61.564 3.136 RESID 17 (V): CB 31.600 31.600 33.117 -1.517 RESID 17 (V): H 9.080 9.080 8.424 0.656 RESID 18 (I): N 131.000 131.000 128.204 2.796 RESID 18 (I): HA 3.990 3.990 3.985 0.005 RESID 18 (I): C 175.800 175.800 176.518 -0.718 RESID 18 (I): CA 61.900 61.900 63.442 -1.542 RESID 18 (I): CB 38.300 38.300 38.581 -0.281 RESID 18 (I): H 8.860 8.860 8.706 0.154 RESID 19 (Q): N 120.600 120.600 118.795 1.805 RESID 19 (Q): HA 4.570 4.570 4.573 -0.003 RESID 19 (Q): C 174.200 174.200 174.469 -0.269 RESID 19 (Q): CA 54.700 54.700 54.421 0.279 RESID 19 (Q): CB 33.400 33.400 30.329 3.071 RESID 19 (Q): H 8.260 8.260 7.704 0.556 RESID 20 (E): N 126.600 126.600 126.614 -0.014 RESID 20 (E): HA 4.150 4.150 4.232 -0.082 RESID 20 (E): C 177.800 177.800 176.399 1.401 RESID 20 (E): CA 57.100 57.100 56.597 0.503 RESID 20 (E): CB 30.100 30.100 29.758 0.342 RESID 20 (E): H 8.880 8.880 8.865 0.015 RESID 21 (G): N 109.100 109.100 112.599 -3.499 RESID 21 (G): C 171.600 171.600 173.843 -2.243 RESID 21 (G): CA 43.600 43.600 45.097 -1.497 RESID 21 (G): H 9.540 9.540 8.168 1.372 RESID 22 (R): N 117.200 117.200 119.681 -2.481 RESID 22 (R): HA 4.690 4.690 4.603 0.087 RESID 22 (R): C 176.200 176.200 175.325 0.875 RESID 22 (R): CA 54.400 54.400 54.929 -0.529 RESID 22 (R): CB 33.200 33.200 32.112 1.088 RESID 22 (R): H 8.500 8.500 8.013 0.487 RESID 23 (G): N 108.200 108.200 111.701 -3.501 RESID 23 (G): C 174.100 174.100 173.503 0.597 RESID 23 (G): CA 45.100 45.100 44.641 0.459 RESID 23 (G): H 8.600 8.600 8.493 0.107 RESID 24 (E): N 120.000 120.000 122.080 -2.080 RESID 24 (E): HA 4.420 4.420 4.586 -0.166 RESID 24 (E): C 177.000 177.000 175.738 1.262 RESID 24 (E): CA 54.800 54.800 55.005 -0.205 RESID 24 (E): CB 30.900 30.900 31.146 -0.246 RESID 24 (E): H 8.510 8.510 8.541 -0.031 RESID 25 (L): N 126.400 126.400 125.598 0.802 RESID 25 (L): HA 4.300 4.300 4.570 -0.270 RESID 25 (L): C 175.000 175.000 175.739 -0.739 RESID 25 (L): CA 54.100 54.100 52.644 1.456 RESID 25 (L): CB 42.200 42.200 41.358 0.842 RESID 25 (L): H 8.830 8.830 8.475 0.355 RESID 26 (P): HA 4.210 4.210 4.575 -0.365 RESID 26 (P): C 173.800 173.800 176.839 -3.039 RESID 26 (P): CA 62.400 62.400 61.976 0.424 RESID 26 (P): CB 31.300 31.300 32.612 -1.312 RESID 27 (D): N 118.700 118.700 119.458 -0.758 RESID 27 (D): HA 4.520 4.520 4.435 0.085 RESID 27 (D): C 176.800 176.800 176.923 -0.123 RESID 27 (D): CA 54.000 54.000 56.411 -2.411 RESID 27 (D): CB 40.300 40.300 41.278 -0.978 RESID 27 (D): H 8.240 8.240 8.061 0.179 RESID 28 (F): N 119.300 119.300 115.648 3.652 RESID 28 (F): HA 4.010 4.010 4.115 -0.105 RESID 28 (F): C 174.800 174.800 174.103 0.697 RESID 28 (F): CA 60.100 60.100 58.702 1.398 RESID 28 (F): CB 38.300 38.300 36.419 1.881 RESID 28 (F): H 8.030 8.030 7.953 0.077 RESID 29 (Q): N 117.700 117.700 117.987 -0.287 RESID 29 (Q): HA 4.420 4.420 4.635 -0.215 RESID 29 (Q): C 176.000 176.000 174.175 1.825 RESID 29 (Q): CA 55.000 55.000 53.793 1.207 RESID 29 (Q): CB 31.200 31.200 32.029 -0.829 RESID 29 (Q): H 8.220 8.220 7.583 0.637 RESID 30 (D): N 123.300 123.300 120.012 3.288 RESID 30 (D): HA 4.180 4.180 4.441 -0.261 RESID 30 (D): C 177.000 177.000 176.979 0.021 RESID 30 (D): CA 56.600 56.600 54.850 1.750 RESID 30 (D): CB 40.100 40.100 39.690 0.410 RESID 30 (D): H 8.850 8.850 8.491 0.359 RESID 31 (G): N 110.900 110.900 111.708 -0.808 RESID 31 (G): C 175.500 175.500 172.976 2.524 RESID 31 (G): CA 45.100 45.100 44.781 0.319 RESID 31 (G): H 8.950 8.950 8.783 0.167 RESID 32 (T): N 123.400 123.400 115.851 7.549 RESID 32 (T): HA 4.430 4.430 4.350 0.080 RESID 32 (T): C 172.100 172.100 172.908 -0.808 RESID 32 (T): CA 65.600 65.600 61.919 3.681 RESID 32 (T): CB 69.400 69.400 70.515 -1.115 RESID 32 (T): H 8.600 8.600 7.376 1.224 RESID 33 (K): N 127.800 127.800 129.062 -1.262 RESID 33 (K): HA 5.040 5.040 4.685 0.355 RESID 33 (K): C 175.000 175.000 175.147 -0.147 RESID 33 (K): CA 55.000 55.000 54.806 0.194 RESID 33 (K): CB 34.600 34.600 32.855 1.745 RESID 33 (K): H 9.140 9.140 8.447 0.693 RESID 34 (A): N 134.600 134.600 131.818 2.782 RESID 34 (A): HA 5.330 5.330 4.693 0.637 RESID 34 (A): C 175.100 175.100 176.017 -0.917 RESID 34 (A): CA 50.500 50.500 51.179 -0.679 RESID 34 (A): CB 21.700 21.700 20.261 1.439 RESID 34 (A): H 9.570 9.570 8.633 0.937 RESID 35 (T): N 120.100 120.100 122.916 -2.816 RESID 35 (T): HA 5.370 5.370 4.971 0.399 RESID 35 (T): C 173.800 173.800 173.591 0.209 RESID 35 (T): CA 61.900 61.900 62.098 -0.198 RESID 35 (T): CB 69.700 69.700 69.289 0.411 RESID 35 (T): H 9.090 9.090 8.384 0.706 RESID 36 (F): N 122.200 122.200 123.483 -1.283 RESID 36 (F): HA 5.460 5.460 5.017 0.443 RESID 36 (F): C 173.200 173.200 172.831 0.369 RESID 36 (F): CA 55.500 55.500 55.925 -0.425 RESID 36 (F): CB 41.600 41.600 41.016 0.584 RESID 36 (F): H 8.810 8.810 7.906 0.904 RESID 37 (H): N 118.700 118.700 118.146 0.554 RESID 37 (H): HA 5.310 5.310 5.027 0.283 RESID 37 (H): C 175.600 175.600 174.545 1.055 RESID 37 (H): CA 55.300 55.300 55.760 -0.459 RESID 37 (H): CB 34.400 34.400 33.503 0.897 RESID 37 (H): H 8.740 8.740 8.831 -0.091 RESID 38 (Y): N 118.000 118.000 117.504 0.496 RESID 38 (Y): HA 6.240 6.240 5.311 0.929 RESID 38 (Y): C 174.000 174.000 173.320 0.680 RESID 38 (Y): CA 55.700 55.700 55.964 -0.264 RESID 38 (Y): CB 44.300 44.300 41.563 2.737 RESID 38 (Y): H 9.530 9.530 8.684 0.846 RESID 39 (R): N 120.600 120.600 125.374 -4.774 RESID 39 (R): HA 5.360 5.360 4.741 0.619 RESID 39 (R): C 175.200 175.200 175.058 0.142 RESID 39 (R): CA 55.100 55.100 55.042 0.058 RESID 39 (R): CB 34.700 34.700 33.709 0.991 RESID 39 (R): H 9.340 9.340 8.374 0.966 RESID 40 (T): N 123.200 123.200 119.514 3.686 RESID 40 (T): HA 5.480 5.480 5.133 0.347 RESID 40 (T): C 173.600 173.600 173.753 -0.153 RESID 40 (T): CA 61.300 61.300 60.513 0.787 RESID 40 (T): CB 70.100 70.100 69.031 1.069 RESID 40 (T): H 9.220 9.220 8.238 0.982 RESID 41 (L): N 128.300 128.300 122.119 6.181 RESID 41 (L): HA 5.280 5.280 5.188 0.092 RESID 41 (L): C 176.700 176.700 174.949 1.751 RESID 41 (L): CA 53.700 53.700 53.131 0.569 RESID 41 (L): CB 44.800 44.800 45.883 -1.083 RESID 41 (L): H 9.770 9.770 8.394 1.376 RESID 42 (H): N 118.700 118.700 118.960 -0.260 RESID 42 (H): HA 4.420 4.420 4.716 -0.296 RESID 42 (H): C 175.700 175.700 175.783 -0.083 RESID 42 (H): CA 57.600 57.600 58.007 -0.407 RESID 42 (H): CB 31.500 31.500 30.458 1.042 RESID 42 (H): H 8.230 8.230 8.737 -0.507 RESID 43 (S): N 115.100 115.100 120.977 -5.877 RESID 43 (S): HA 4.370 4.370 4.254 0.116 RESID 43 (S): C 174.800 174.800 175.257 -0.457 RESID 43 (S): CA 57.900 57.900 61.319 -3.419 RESID 43 (S): CB 63.300 63.300 63.335 -0.035 RESID 43 (S): H 8.740 8.740 9.059 -0.319 RESID 44 (D): N 120.800 120.800 117.926 2.874 RESID 44 (D): HA 4.610 4.610 4.867 -0.257 RESID 44 (D): C 176.200 176.200 176.512 -0.312 RESID 44 (D): CA 53.100 53.100 54.586 -1.486 RESID 44 (D): CB 40.900 40.900 41.885 -0.985 RESID 44 (D): H 8.020 8.020 8.746 -0.726 RESID 45 (D): N 118.700 118.700 121.266 -2.566 RESID 45 (D): HA 4.360 4.360 4.444 -0.084 RESID 45 (D): C 177.400 177.400 176.918 0.482 RESID 45 (D): CA 56.300 56.300 56.901 -0.602 RESID 45 (D): CB 40.500 40.500 40.934 -0.434 RESID 45 (D): H 8.140 8.140 8.728 -0.588 RESID 46 (E): N 118.700 118.700 118.439 0.261 RESID 46 (E): HA 4.120 4.120 4.378 -0.258 RESID 46 (E): C 177.300 177.300 177.127 0.173 RESID 46 (E): CA 57.800 57.800 56.489 1.310 RESID 46 (E): CB 29.700 29.700 30.289 -0.589 RESID 46 (E): H 8.290 8.290 8.414 -0.124 RESID 47 (G): N 109.200 109.200 107.898 1.302 RESID 47 (G): C 174.700 174.700 174.931 -0.231 RESID 47 (G): CA 46.800 46.800 45.587 1.213 RESID 47 (G): H 8.000 8.000 8.450 -0.450 RESID 48 (T): N 117.500 117.500 114.812 2.688 RESID 48 (T): HA 3.940 3.940 4.479 -0.539 RESID 48 (T): C 174.500 174.500 173.809 0.691 RESID 48 (T): CA 64.200 64.200 60.448 3.752 RESID 48 (T): CB 68.800 68.800 69.862 -1.062 RESID 48 (T): H 8.730 8.730 7.720 1.010 RESID 49 (V): N 127.100 127.100 128.581 -1.481 RESID 49 (V): HA 4.180 4.180 4.069 0.111 RESID 49 (V): C 176.800 176.800 175.791 1.009 RESID 49 (V): CA 63.000 63.000 62.025 0.975 RESID 49 (V): CB 32.700 32.700 32.306 0.395 RESID 49 (V): H 8.560 8.560 8.679 -0.119 RESID 50 (L): N 129.000 129.000 126.678 2.322 RESID 50 (L): HA 4.390 4.390 4.544 -0.154 RESID 50 (L): C 175.700 175.700 176.757 -1.057 RESID 50 (L): CA 57.000 57.000 56.126 0.874 RESID 50 (L): CB 44.200 44.200 42.802 1.398 RESID 50 (L): H 9.270 9.270 8.399 0.871 RESID 51 (D): N 113.700 113.700 118.542 -4.842 RESID 51 (D): HA 5.090 5.090 4.825 0.265 RESID 51 (D): C 174.300 174.300 173.592 0.708 RESID 51 (D): CA 54.500 54.500 53.790 0.710 RESID 51 (D): CB 48.400 48.400 45.186 3.214 RESID 51 (D): H 7.360 7.360 7.825 -0.465 RESID 52 (D): N 120.000 120.000 121.479 -1.479 RESID 52 (D): HA 5.160 5.160 4.833 0.327 RESID 52 (D): C 177.000 177.000 174.704 2.296 RESID 52 (D): CA 53.300 53.300 53.618 -0.318 RESID 52 (D): CB 43.400 43.400 43.735 -0.335 RESID 52 (D): H 8.330 8.330 8.244 0.086 RESID 53 (S): N 123.900 123.900 119.589 4.311 RESID 53 (S): HA 4.430 4.430 4.547 -0.117 RESID 53 (S): C 177.300 177.300 175.863 1.437 RESID 53 (S): CA 62.700 62.700 60.376 2.324 RESID 53 (S): CB 61.200 61.200 64.680 -3.479 RESID 53 (S): H 8.930 8.930 8.172 0.758 RESID 54 (R): N 123.800 123.800 121.471 2.329 RESID 54 (R): HA 3.550 3.550 3.640 -0.090 RESID 54 (R): C 179.500 179.500 177.674 1.826 RESID 54 (R): CA 59.700 59.700 57.734 1.966 RESID 54 (R): CB 29.100 29.100 28.358 0.742 RESID 54 (R): H 8.430 8.430 7.961 0.469 RESID 55 (A): N 121.900 121.900 121.722 0.178 RESID 55 (A): HA 4.100 4.100 4.106 -0.006 RESID 55 (A): C 179.100 179.100 178.910 0.190 RESID 55 (A): CA 54.400 54.400 54.221 0.179 RESID 55 (A): CB 18.000 18.000 18.272 -0.272 RESID 55 (A): H 7.460 7.460 8.179 -0.719 RESID 56 (R): N 115.000 115.000 117.769 -2.769 RESID 56 (R): HA 4.430 4.430 4.332 0.098 RESID 56 (R): C 177.300 177.300 177.441 -0.141 RESID 56 (R): CA 56.700 56.700 55.406 1.294 RESID 56 (R): CB 30.900 30.900 30.539 0.361 RESID 56 (R): H 7.490 7.490 7.799 -0.309 RESID 57 (G): N 106.700 106.700 107.102 -0.402 RESID 57 (G): C 173.600 173.600 174.349 -0.749 RESID 57 (G): CA 46.000 46.000 45.269 0.731 RESID 57 (G): H 7.750 7.750 7.752 -0.002 RESID 58 (K): N 120.200 120.200 120.820 -0.620 RESID 58 (K): HA 4.850 4.850 4.882 -0.032 RESID 58 (K): C 172.900 172.900 174.591 -1.691 RESID 58 (K): CA 53.800 53.800 52.771 1.029 RESID 58 (K): CB 34.400 34.400 33.566 0.834 RESID 58 (K): H 7.580 7.580 7.916 -0.336 RESID 59 (P): HA 4.050 4.050 4.249 -0.199 RESID 59 (P): C 175.700 175.700 176.473 -0.773 RESID 59 (P): CA 62.400 62.400 61.991 0.409 RESID 59 (P): CB 31.400 31.400 32.122 -0.722 RESID 60 (M): N 121.300 121.300 120.321 0.979 RESID 60 (M): HA 4.350 4.350 4.703 -0.353 RESID 60 (M): C 173.400 173.400 174.760 -1.360 RESID 60 (M): CA 53.600 53.600 53.850 -0.250 RESID 60 (M): CB 31.900 31.900 33.430 -1.530 RESID 60 (M): H 8.300 8.300 8.355 -0.055 RESID 61 (E): N 119.700 119.700 118.197 1.503 RESID 61 (E): HA 5.190 5.190 4.668 0.522 RESID 61 (E): C 175.200 175.200 175.345 -0.145 RESID 61 (E): CA 54.000 54.000 55.794 -1.794 RESID 61 (E): CB 32.900 32.900 32.070 0.830 RESID 61 (E): H 7.480 7.480 8.312 -0.832 RESID 62 (L): N 124.200 124.200 126.313 -2.113 RESID 62 (L): HA 4.520 4.520 4.505 0.015 RESID 62 (L): C 174.200 174.200 174.738 -0.538 RESID 62 (L): CA 54.600 54.600 53.629 0.971 RESID 62 (L): CB 47.200 47.200 45.123 2.077 RESID 62 (L): H 9.000 9.000 8.630 0.370 RESID 63 (I): N 125.700 125.700 124.906 0.794 RESID 63 (I): HA 4.860 4.860 4.440 0.420 RESID 63 (I): C 176.200 176.200 176.022 0.178 RESID 63 (I): CA 59.600 59.600 59.676 -0.076 RESID 63 (I): CB 37.600 37.600 39.012 -1.412 RESID 63 (I): H 8.710 8.710 8.349 0.361 RESID 64 (I): N 130.100 130.100 128.888 1.212 RESID 64 (I): HA 3.770 3.770 4.218 -0.448 RESID 64 (I): C 178.100 178.100 176.332 1.768 RESID 64 (I): CA 60.500 60.500 59.896 0.604 RESID 64 (I): CB 35.500 35.500 35.904 -0.404 RESID 64 (I): H 9.170 9.170 8.512 0.658 RESID 65 (G): N 117.300 117.300 115.844 1.456 RESID 65 (G): C 175.600 175.600 174.030 1.570 RESID 65 (G): CA 45.800 45.800 46.109 -0.309 RESID 65 (G): H 9.370 9.370 8.678 0.692 RESID 66 (K): N 119.500 119.500 118.991 0.509 RESID 66 (K): HA 4.500 4.500 4.430 0.070 RESID 66 (K): C 176.300 176.300 176.282 0.018 RESID 66 (K): CA 54.700 54.700 56.523 -1.823 RESID 66 (K): CB 31.000 31.000 32.896 -1.896 RESID 66 (K): H 7.900 7.900 8.188 -0.288 RESID 67 (K): N 119.100 119.100 120.137 -1.037 RESID 67 (K): HA 3.990 3.990 4.331 -0.341 RESID 67 (K): C 176.200 176.200 176.262 -0.062 RESID 67 (K): CA 56.200 56.200 57.655 -1.455 RESID 67 (K): CB 28.800 28.800 32.826 -4.026 RESID 67 (K): H 9.080 9.080 8.172 0.908 RESID 68 (F): N 121.700 121.700 119.465 2.235 RESID 68 (F): HA 4.390 4.390 4.417 -0.027 RESID 68 (F): C 177.700 177.700 176.642 1.058 RESID 68 (F): CA 59.700 59.700 59.083 0.617 RESID 68 (F): CB 40.100 40.100 39.985 0.115 RESID 68 (F): H 8.310 8.310 8.257 0.053 RESID 69 (K): N 122.800 122.800 125.856 -3.056 RESID 69 (K): HA 3.710 3.710 4.266 -0.556 RESID 69 (K): C 173.900 173.900 176.009 -2.109 RESID 69 (K): CA 58.200 58.200 57.635 0.565 RESID 69 (K): CB 32.500 32.500 32.437 0.063 RESID 69 (K): H 7.030 7.030 8.392 -1.362 RESID 70 (L): N 117.500 117.500 121.707 -4.207 RESID 70 (L): HA 4.900 4.900 4.624 0.276 RESID 70 (L): CA 50.600 50.600 52.711 -2.111 RESID 70 (L): CB 42.900 42.900 43.025 -0.125 RESID 70 (L): H 5.740 5.740 7.976 -2.236 RESID 71 (P): HA 4.410 4.410 4.500 -0.090 RESID 71 (P): C 179.300 179.300 178.088 1.212 RESID 71 (P): CA 65.800 65.800 64.368 1.432 RESID 71 (P): CB 32.300 32.300 32.262 0.038 RESID 72 (V): N 116.600 116.600 118.940 -2.340 RESID 72 (V): HA 4.030 4.030 3.725 0.305 RESID 72 (V): C 176.800 176.800 177.179 -0.379 RESID 72 (V): CA 64.200 64.200 65.759 -1.559 RESID 72 (V): CB 30.800 30.800 31.754 -0.954 RESID 72 (V): H 8.870 8.870 8.239 0.631 RESID 73 (W): N 119.900 119.900 118.333 1.567 RESID 73 (W): HA 4.200 4.200 4.176 0.024 RESID 73 (W): C 177.700 177.700 178.275 -0.575 RESID 73 (W): CA 59.500 59.500 60.891 -1.391 RESID 73 (W): CB 28.300 28.300 28.568 -0.268 RESID 73 (W): H 7.800 7.800 8.439 -0.639 RESID 74 (E): N 118.000 118.000 116.099 1.901 RESID 74 (E): HA 3.590 3.590 4.125 -0.535 RESID 74 (E): C 177.100 177.100 177.951 -0.851 RESID 74 (E): CA 60.800 60.800 58.728 2.072 RESID 74 (E): CB 29.300 29.300 29.223 0.077 RESID 74 (E): H 7.320 7.320 8.350 -1.030 RESID 75 (T): N 114.400 114.400 114.905 -0.505 RESID 75 (T): HA 3.600 3.600 4.092 -0.492 RESID 75 (T): CA 66.100 66.100 66.060 0.040 RESID 75 (T): CB 68.800 68.800 69.295 -0.495 RESID 75 (T): H 7.450 7.450 7.243 0.207 RESID 76 (I): N 112.600 112.600 119.170 -6.570 RESID 76 (I): H 7.830 7.830 7.673 0.157 RESID 77 (V): N 122.300 122.300 116.694 5.606 RESID 77 (V): HA 3.040 3.040 3.503 -0.463 RESID 77 (V): C 175.700 175.700 177.156 -1.456 RESID 77 (V): CA 66.200 66.200 64.735 1.465 RESID 77 (V): CB 30.700 30.700 31.145 -0.445 RESID 77 (V): H 7.720 7.720 7.276 0.444 RESID 78 (C): N 110.600 110.600 116.548 -5.948 RESID 78 (C): HA 2.130 2.130 2.627 -0.497 RESID 78 (C): C 172.800 172.800 175.691 -2.891 RESID 78 (C): CA 59.900 59.900 60.666 -0.766 RESID 78 (C): CB 26.100 26.100 26.971 -0.871 RESID 78 (C): H 6.270 6.270 7.389 -1.119 RESID 79 (T): N 106.300 106.300 110.213 -3.913 RESID 79 (T): HA 4.480 4.480 4.124 0.356 RESID 79 (T): C 174.400 174.400 174.962 -0.562 RESID 79 (T): CA 61.100 61.100 63.057 -1.957 RESID 79 (T): CB 70.800 70.800 69.083 1.717 RESID 79 (T): H 7.000 7.000 7.204 -0.204 RESID 80 (M): N 122.800 122.800 120.624 2.176 RESID 80 (M): HA 4.630 4.630 4.871 -0.241 RESID 80 (M): C 173.300 173.300 174.568 -1.268 RESID 80 (M): CA 56.500 56.500 54.749 1.751 RESID 80 (M): CB 35.800 35.800 35.698 0.102 RESID 80 (M): H 7.440 7.440 7.335 0.105 RESID 81 (R): N 115.000 115.000 118.917 -3.917 RESID 81 (R): HA 4.380 4.380 4.643 -0.263 RESID 81 (R): C 177.300 177.300 175.843 1.457 RESID 81 (R): CA 55.100 55.100 54.189 0.911 RESID 81 (R): CB 33.700 33.700 32.261 1.439 RESID 81 (R): H 7.260 7.260 8.339 -1.079 RESID 82 (E): N 119.400 119.400 119.925 -0.525 RESID 82 (E): HA 3.470 3.470 4.157 -0.687 RESID 82 (E): C 176.300 176.300 176.997 -0.697 RESID 82 (E): CA 60.100 60.100 58.536 1.564 RESID 82 (E): CB 30.100 30.100 29.012 1.088 RESID 82 (E): H 8.760 8.760 8.940 -0.179 RESID 83 (G): N 111.800 111.800 112.254 -0.454 RESID 83 (G): C 173.500 173.500 173.661 -0.161 RESID 83 (G): CA 45.500 45.500 45.082 0.418 RESID 83 (G): H 8.240 8.240 8.488 -0.248 RESID 84 (E): N 122.600 122.600 120.824 1.776 RESID 84 (E): HA 4.350 4.350 4.958 -0.608 RESID 84 (E): C 175.200 175.200 174.941 0.259 RESID 84 (E): CA 56.000 56.000 55.000 1.000 RESID 84 (E): CB 33.900 33.900 31.891 2.009 RESID 84 (E): H 7.890 7.890 7.789 0.101 RESID 85 (I): N 123.800 123.800 126.822 -3.022 RESID 85 (I): HA 5.160 5.160 4.654 0.506 RESID 85 (I): C 175.700 175.700 174.075 1.625 RESID 85 (I): CA 60.400 60.400 60.218 0.182 RESID 85 (I): CB 39.900 39.900 39.625 0.275 RESID 85 (I): H 8.840 8.840 8.546 0.294 RESID 86 (A): N 129.100 129.100 130.388 -1.288 RESID 86 (A): HA 4.880 4.880 4.943 -0.063 RESID 86 (A): C 173.600 173.600 174.682 -1.082 RESID 86 (A): CA 50.800 50.800 50.822 -0.021 RESID 86 (A): CB 24.200 24.200 22.696 1.504 RESID 86 (A): H 9.110 9.110 8.679 0.431 RESID 87 (Q): N 116.800 116.800 122.638 -5.838 RESID 87 (Q): HA 5.470 5.470 4.940 0.530 RESID 87 (Q): C 174.900 174.900 174.772 0.128 RESID 87 (Q): CA 53.600 53.600 53.919 -0.319 RESID 87 (Q): CB 31.800 31.800 30.374 1.426 RESID 87 (Q): H 8.720 8.720 7.919 0.801 RESID 88 (F): N 120.100 120.100 118.509 1.591 RESID 88 (F): HA 5.250 5.250 4.804 0.446 RESID 88 (F): C 174.300 174.300 173.700 0.600 RESID 88 (F): CA 55.600 55.600 57.071 -1.471 RESID 88 (F): CB 41.100 41.100 40.805 0.295 RESID 88 (F): H 9.050 9.050 8.102 0.948 RESID 89 (L): N 129.500 129.500 118.637 10.863 RESID 89 (L): HA 4.850 4.850 5.598 -0.748 RESID 89 (L): C 176.600 176.600 176.648 -0.048 RESID 89 (L): CA 55.200 55.200 54.120 1.080 RESID 89 (L): CB 42.300 42.300 43.212 -0.912 RESID 89 (L): H 9.000 9.000 8.432 0.568 RESID 90 (C): N 127.300 127.300 118.641 8.659 RESID 90 (C): HA 5.130 5.130 4.788 0.342 RESID 90 (C): C 172.600 172.600 173.607 -1.007 RESID 90 (C): CA 58.800 58.800 57.762 1.038 RESID 90 (C): CB 30.500 30.500 31.249 -0.749 RESID 90 (C): H 9.210 9.210 8.216 0.994 RESID 91 (D): N 119.900 119.900 122.038 -2.138 RESID 91 (D): HA 4.520 4.520 4.675 -0.155 RESID 91 (D): C 175.900 175.900 178.397 -2.497 RESID 91 (D): CA 54.600 54.600 54.798 -0.198 RESID 91 (D): CB 43.000 43.000 42.490 0.510 RESID 91 (D): H 8.410 8.410 8.715 -0.305 RESID 92 (I): N 118.600 118.600 122.923 -4.323 RESID 92 (I): HA 3.480 3.480 3.808 -0.328 RESID 92 (I): C 177.900 177.900 177.072 0.828 RESID 92 (I): CA 65.500 65.500 63.817 1.683 RESID 92 (I): CB 38.800 38.800 37.606 1.194 RESID 92 (I): H 8.300 8.300 8.462 -0.162 RESID 93 (K): N 116.400 116.400 118.929 -2.529 RESID 93 (K): HA 4.110 4.110 3.924 0.186 RESID 93 (K): C 177.500 177.500 177.955 -0.455 RESID 93 (K): CA 58.800 58.800 58.788 0.012 RESID 93 (K): CB 30.800 30.800 31.890 -1.089 RESID 93 (K): H 8.560 8.560 7.763 0.797 RESID 94 (H): N 115.700 115.700 115.965 -0.265 RESID 94 (H): HA 4.780 4.780 4.650 0.130 RESID 94 (H): C 178.400 178.400 176.912 1.488 RESID 94 (H): CA 57.800 57.800 58.218 -0.418 RESID 94 (H): CB 33.600 33.600 31.816 1.784 RESID 94 (H): H 7.880 7.880 7.849 0.031 RESID 95 (V): N 108.600 108.600 117.875 -9.275 RESID 95 (V): HA 4.800 4.800 4.360 0.440 RESID 95 (V): C 177.100 177.100 177.455 -0.355 RESID 95 (V): CA 61.100 61.100 62.868 -1.768 RESID 95 (V): CB 32.800 32.800 30.812 1.988 RESID 95 (V): H 8.160 8.160 7.645 0.515 RESID 96 (V): N 125.000 125.000 123.188 1.812 RESID 96 (V): HA 3.990 3.990 3.844 0.146 RESID 96 (V): C 177.500 177.500 176.427 1.073 RESID 96 (V): CA 65.800 65.800 66.174 -0.374 RESID 96 (V): CB 32.200 32.200 32.086 0.114 RESID 96 (V): H 7.440 7.440 7.662 -0.222 RESID 97 (L): N 116.800 116.800 113.814 2.986 RESID 97 (L): HA 4.530 4.530 4.624 -0.094 RESID 97 (L): C 177.300 177.300 177.487 -0.187 RESID 97 (L): CA 54.600 54.600 54.114 0.485 RESID 97 (L): CB 42.000 42.000 41.309 0.692 RESID 97 (L): H 8.590 8.590 7.833 0.757 RESID 98 (Y): N 119.500 119.500 123.733 -4.233 RESID 98 (Y): HA 3.860 3.860 4.257 -0.397 RESID 98 (Y): C 172.100 172.100 174.331 -2.231 RESID 98 (Y): CA 64.900 64.900 62.935 1.965 RESID 98 (Y): CB 36.900 36.900 35.681 1.218 RESID 98 (Y): H 8.180 8.180 7.623 0.557 RESID 99 (P): HA 4.000 4.000 4.006 -0.006 RESID 99 (P): C 176.800 176.800 177.016 -0.216 RESID 99 (P): CA 67.400 67.400 65.140 2.260 RESID 99 (P): CB 31.100 31.100 30.600 0.500 RESID 100 (L): N 114.900 114.900 115.545 -0.645 RESID 100 (L): HA 3.930 3.930 4.213 -0.283 RESID 100 (L): C 179.800 179.800 178.088 1.712 RESID 100 (L): CA 58.000 58.000 56.506 1.494 RESID 100 (L): CB 42.200 42.200 41.999 0.201 RESID 100 (L): H 6.990 6.990 6.941 0.049 RESID 101 (V): N 120.400 120.400 116.613 3.787 RESID 101 (V): HA 3.420 3.420 3.769 -0.349 RESID 101 (V): C 178.200 178.200 177.401 0.799 RESID 101 (V): CA 65.800 65.800 63.890 1.910 RESID 101 (V): CB 31.900 31.900 32.417 -0.517 RESID 101 (V): H 7.650 7.650 7.526 0.124 RESID 102 (A): N 123.400 123.400 122.483 0.917 RESID 102 (A): HA 3.690 3.690 3.880 -0.190 RESID 102 (A): C 179.600 179.600 178.647 0.953 RESID 102 (A): CA 55.000 55.000 55.180 -0.180 RESID 102 (A): CB 18.100 18.100 18.391 -0.291 RESID 102 (A): H 9.090 9.090 7.740 1.350 RESID 103 (K): N 117.600 117.600 114.840 2.760 RESID 103 (K): HA 3.460 3.460 4.257 -0.797 RESID 103 (K): C 178.300 178.300 176.595 1.705 RESID 103 (K): CA 60.700 60.700 56.597 4.103 RESID 103 (K): CB 32.200 32.200 31.259 0.941 RESID 103 (K): H 7.570 7.570 8.378 -0.808 RESID 104 (S): N 113.800 113.800 112.940 0.860 RESID 104 (S): HA 4.350 4.350 4.552 -0.202 RESID 104 (S): C 176.600 176.600 175.061 1.539 RESID 104 (S): CA 61.500 61.500 59.507 1.993 RESID 104 (S): CB 63.000 63.000 64.447 -1.447 RESID 104 (S): H 7.170 7.170 7.794 -0.624 RESID 105 (L): N 121.800 121.800 121.877 -0.077 RESID 105 (L): HA 4.200 4.200 4.168 0.032 RESID 105 (L): C 179.700 179.700 178.060 1.640 RESID 105 (L): CA 57.400 57.400 57.774 -0.374 RESID 105 (L): CB 41.200 41.200 41.556 -0.356 RESID 105 (L): H 8.010 8.010 8.206 -0.196 RESID 106 (R): N 118.200 118.200 118.850 -0.650 RESID 106 (R): HA 4.090 4.090 4.203 -0.113 RESID 106 (R): C 177.500 177.500 176.722 0.778 RESID 106 (R): CA 58.800 58.800 57.803 0.997 RESID 106 (R): CB 31.100 31.100 30.638 0.462 RESID 106 (R): H 8.140 8.140 7.710 0.430 RESID 107 (N): N 117.900 117.900 116.228 1.672 RESID 107 (N): HA 4.690 4.690 4.670 0.020 RESID 107 (N): C 176.200 176.200 177.464 -1.264 RESID 107 (N): CA 54.200 54.200 55.866 -1.666 RESID 107 (N): CB 38.400 38.400 38.602 -0.202 RESID 107 (N): H 7.780 7.780 8.531 -0.751 RESID 108 (I): N 120.800 120.800 120.957 -0.157 RESID 108 (I): HA 4.100 4.100 3.929 0.171 RESID 108 (I): C 176.800 176.800 177.975 -1.175 RESID 108 (I): CA 62.700 62.700 62.079 0.621 RESID 108 (I): CB 38.500 38.500 36.037 2.463 RESID 108 (I): H 8.040 8.040 8.190 -0.150 RESID 109 (A): N 125.800 125.800 121.742 4.058 RESID 109 (A): HA 4.370 4.370 4.086 0.284 RESID 109 (A): C 177.900 177.900 178.863 -0.963 RESID 109 (A): CA 53.100 53.100 53.962 -0.862 RESID 109 (A): CB 19.200 19.200 17.861 1.339 RESID 109 (A): H 8.110 8.110 7.617 0.493 RESID 110 (V): N 116.500 116.500 117.243 -0.743 RESID 110 (V): HA 4.240 4.240 3.661 0.579 RESID 110 (V): C 176.700 176.700 176.349 0.351 RESID 110 (V): CA 62.300 62.300 65.141 -2.841 RESID 110 (V): CB 32.500 32.500 32.213 0.287 RESID 110 (V): H 7.900 7.900 7.524 0.376 RESID 111 (G): N 111.700 111.700 103.820 7.880 RESID 111 (G): C 174.000 174.000 173.160 0.840 RESID 111 (G): CA 45.500 45.500 45.524 -0.024 RESID 111 (G): H 8.300 8.300 7.862 0.438 RESID 112 (K): N 120.400 120.400 122.128 -1.728 RESID 112 (K): HA 4.350 4.350 4.637 -0.287 RESID 112 (K): C 176.000 176.000 175.399 0.601 RESID 112 (K): CA 55.800 55.800 54.437 1.363 RESID 112 (K): CB 33.500 33.500 35.031 -1.531 RESID 112 (K): H 8.140 8.140 8.345 -0.205 RESID 113 (D): N 123.200 123.200 122.366 0.834 RESID 113 (D): HA 4.840 4.840 4.639 0.201 RESID 113 (D): C 175.500 175.500 176.368 -0.868 RESID 113 (D): CA 52.300 52.300 54.102 -1.802 RESID 113 (D): CB 41.600 41.600 41.255 0.345 RESID 113 (D): H 8.490 8.490 8.205 0.285 RESID 114 (P): HA 4.410 4.410 4.243 0.167 RESID 114 (P): C 177.400 177.400 177.368 0.032 RESID 114 (P): CA 64.000 64.000 65.294 -1.294 RESID 114 (P): CB 32.200 32.200 32.088 0.112 RESID 115 (L): N 119.800 119.800 117.683 2.117 RESID 115 (L): HA 4.290 4.290 4.443 -0.153 RESID 115 (L): C 177.700 177.700 177.388 0.312 RESID 115 (L): CA 55.000 55.000 54.865 0.135 RESID 115 (L): CB 41.500 41.500 42.186 -0.686 RESID 115 (L): H 8.420 8.420 7.623 0.797 RESID 116 (E): N 121.000 121.000 120.253 0.747 RESID 116 (E): HA 4.120 4.120 4.122 -0.002 RESID 116 (E): C 177.400 177.400 176.345 1.055 RESID 116 (E): CA 57.700 57.700 56.687 1.013 RESID 116 (E): CB 30.000 30.000 29.509 0.491 RESID 116 (E): H 7.960 7.960 8.130 -0.170 RESID 117 (G): N 110.400 110.400 113.357 -2.957 RESID 117 (G): C 174.500 174.500 174.513 -0.013 RESID 117 (G): CA 45.600 45.600 44.886 0.714 RESID 117 (G): H 8.530 8.530 8.210 0.320 RESID 118 (Q): N 119.200 119.200 119.302 -0.102 RESID 118 (Q): HA 4.350 4.350 3.715 0.635 RESID 118 (Q): CA 56.000 56.000 57.580 -1.580 RESID 118 (Q): CB 29.500 29.500 27.494 2.006 RESID 118 (Q): H 8.110 8.110 8.214 -0.104 RESID 120 (H): HA 4.490 4.490 4.660 -0.170 RESID 120 (H): CA 59.000 59.000 56.712 2.288 RESID 120 (H): CB 28.200 28.200 29.986 -1.786 RESID 121 (C): C 177.700 177.700 175.401 2.299 RESID 122 (C): N 120.900 120.900 119.005 1.895 RESID 122 (C): HA 4.700 4.700 4.853 -0.153 RESID 122 (C): CA 52.200 52.200 57.191 -4.991 RESID 122 (C): CB 42.600 42.600 25.940 16.660 RESID 122 (C): H 8.020 8.020 8.429 -0.409 RESID 123 (G): C 174.200 174.200 173.138 1.062 RESID 123 (G): CA 45.400 45.400 45.512 -0.112 RESID 124 (V): N 119.700 119.700 120.785 -1.085 RESID 124 (V): HA 4.070 4.070 3.421 0.649 RESID 124 (V): C 176.300 176.300 174.275 2.025 RESID 124 (V): CA 62.800 62.800 62.589 0.211 RESID 124 (V): CB 32.600 32.600 31.421 1.179 RESID 124 (V): H 8.040 8.040 8.406 -0.366 RESID 125 (A): N 126.900 126.900 128.808 -1.908 RESID 125 (A): HA 4.240 4.240 4.491 -0.251 RESID 125 (A): C 177.800 177.800 175.493 2.307 RESID 125 (A): CA 53.000 53.000 51.817 1.183 RESID 125 (A): CB 19.000 19.000 20.910 -1.910 RESID 125 (A): H 8.420 8.420 7.117 1.303 RESID 126 (Q): N 118.900 118.900 122.504 -3.604 RESID 126 (Q): HA 4.270 4.270 4.678 -0.408 RESID 126 (Q): CA 56.200 56.200 54.465 1.736 RESID 126 (Q): CB 29.400 29.400 30.744 -1.344 RESID 126 (Q): H 8.220 8.220 8.291 -0.071 RESID 128 (R): HA 4.290 4.290 4.365 -0.075 RESID 128 (R): C 176.300 176.300 175.677 0.623 RESID 128 (R): CA 56.500 56.500 56.062 0.438 RESID 128 (R): CB 31.100 31.100 29.430 1.670 RESID 129 (E): N 121.400 121.400 122.714 -1.314 RESID 129 (E): HA 4.200 4.200 4.471 -0.271 RESID 129 (E): CA 56.900 56.900 55.673 1.227 RESID 129 (E): CB 30.300 30.300 32.101 -1.801 RESID 129 (E): H 8.450 8.450 8.237 0.213 RESID 130 (H): HA 4.620 4.620 4.603 0.017 RESID 130 (H): CA 56.400 56.400 56.236 0.164 RESID 130 (H): CB 31.200 31.200 30.424 0.777 RESID 131 (S): HA 4.610 4.610 4.527 0.083 RESID 131 (S): CA 58.300 58.300 58.384 -0.084 RESID 131 (S): CB 61.900 61.900 62.650 -0.750 RESID 132 (S): HA 4.520 4.520 4.522 -0.002 RESID 132 (S): C 175.400 175.400 173.678 1.722 RESID 132 (S): CA 58.200 58.200 58.500 -0.300 RESID 132 (S): CB 63.900 63.900 63.540 0.360 RESID 133 (L): N 126.800 126.800 120.843 5.957 RESID 133 (L): HA 4.350 4.350 3.980 0.370 RESID 133 (L): C 178.000 178.000 174.875 3.125 RESID 133 (L): CA 55.600 55.600 55.446 0.154 RESID 133 (L): CB 42.500 42.500 42.416 0.083 RESID 133 (L): H 9.620 9.620 7.966 1.654 RESID 134 (G): N 108.200 108.200 113.009 -4.809 RESID 134 (G): C 173.200 173.200 172.607 0.593 RESID 134 (G): CA 45.200 45.200 44.325 0.875 RESID 134 (G): H 8.670 8.670 7.831 0.839 RESID 135 (H): N 117.400 117.400 122.434 -5.034 RESID 135 (H): HA 4.800 4.800 4.932 -0.132 RESID 135 (H): CA 54.800 54.800 55.181 -0.381 RESID 135 (H): CB 33.400 33.400 31.221 2.179 RESID 135 (H): H 7.460 7.460 8.402 -0.942 RESID 136 (A): HA 4.220 4.220 4.183 0.037 RESID 136 (A): C 179.700 179.700 177.779 1.921 RESID 136 (A): CA 55.600 55.600 53.709 1.891 RESID 136 (A): CB 18.500 18.500 19.143 -0.643 RESID 137 (D): N 117.900 117.900 118.038 -0.138 RESID 137 (D): HA 4.380 4.380 4.525 -0.145 RESID 137 (D): C 179.100 179.100 177.552 1.548 RESID 137 (D): CA 56.000 56.000 56.899 -0.899 RESID 137 (D): CB 38.000 38.000 41.331 -3.331 RESID 137 (D): H 9.040 9.040 8.688 0.352 RESID 138 (L): N 123.000 123.000 115.100 7.900 RESID 138 (L): HA 4.200 4.200 4.451 -0.251 RESID 138 (L): C 178.800 178.800 178.045 0.755 RESID 138 (L): CA 57.000 57.000 56.581 0.419 RESID 138 (L): CB 41.300 41.300 41.474 -0.174 RESID 138 (L): H 7.980 7.980 7.869 0.111 RESID 139 (D): N 120.800 120.800 120.148 0.652 RESID 139 (D): HA 4.480 4.480 4.465 0.015 RESID 139 (D): C 179.200 179.200 177.504 1.696 RESID 139 (D): CA 57.700 57.700 56.391 1.309 RESID 139 (D): CB 39.800 39.800 41.046 -1.246 RESID 139 (D): H 8.560 8.560 7.906 0.654 RESID 140 (A): N 122.100 122.100 121.264 0.836 RESID 140 (A): HA 4.190 4.190 4.101 0.089 RESID 140 (A): C 180.500 180.500 179.217 1.283 RESID 140 (A): CA 55.200 55.200 54.714 0.486 RESID 140 (A): CB 17.900 17.900 18.512 -0.612 RESID 140 (A): H 7.930 7.930 7.536 0.394 RESID 141 (L): N 119.100 119.100 116.185 2.915 RESID 141 (L): HA 4.180 4.180 4.379 -0.199 RESID 141 (L): C 178.400 178.400 178.396 0.004 RESID 141 (L): CA 56.900 56.900 56.671 0.229 RESID 141 (L): CB 42.200 42.200 41.670 0.530 RESID 141 (L): H 7.390 7.390 7.508 -0.118 RESID 142 (Q): N 117.100 117.100 115.733 1.367 RESID 142 (Q): HA 4.110 4.110 4.025 0.085 RESID 142 (Q): C 177.900 177.900 177.939 -0.039 RESID 142 (Q): CA 58.600 58.600 57.840 0.760 RESID 142 (Q): CB 28.800 28.800 28.897 -0.097 RESID 142 (Q): H 8.040 8.040 8.134 -0.094 RESID 143 (Q): N 115.000 115.000 117.048 -2.048 RESID 143 (Q): HA 4.150 4.150 4.303 -0.153 RESID 143 (Q): C 176.100 176.100 176.197 -0.097 RESID 143 (Q): CA 57.200 57.200 56.620 0.580 RESID 143 (Q): CB 29.400 29.400 29.955 -0.555 RESID 143 (Q): H 7.480 7.480 8.214 -0.734 RESID 144 (N): N 116.000 116.000 116.791 -0.791 RESID 144 (N): HA 5.110 5.110 5.117 -0.007 RESID 144 (N): C 169.800 169.800 172.849 -3.049 RESID 144 (N): CA 51.100 51.100 50.935 0.165 RESID 144 (N): CB 39.700 39.700 40.190 -0.490 RESID 144 (N): H 7.690 7.690 7.967 -0.277 RESID 145 (P): HA 4.580 4.580 4.763 -0.183 RESID 145 (P): C 176.200 176.200 175.795 0.405 RESID 145 (P): CA 64.200 64.200 62.917 1.283 RESID 145 (P): CB 32.700 32.700 32.786 -0.086 RESID 146 (Q): N 118.600 118.600 120.769 -2.169 RESID 146 (Q): HA 4.810 4.810 4.674 0.136 RESID 146 (Q): CA 53.000 53.000 52.624 0.376 RESID 146 (Q): CB 32.200 32.200 29.733 2.467 RESID 146 (Q): H 8.190 8.190 8.278 -0.088 RESID 147 (P): HA 4.410 4.410 4.703 -0.293 RESID 147 (P): C 176.200 176.200 175.813 0.387 RESID 147 (P): CA 63.700 63.700 63.077 0.623 RESID 147 (P): CB 32.300 32.300 32.389 -0.089 RESID 148 (L): N 118.100 118.100 123.116 -5.016 RESID 148 (L): HA 4.850 4.850 4.469 0.381 RESID 148 (L): C 175.000 175.000 176.843 -1.843 RESID 148 (L): CA 52.500 52.500 53.441 -0.941 RESID 148 (L): CB 46.900 46.900 44.273 2.627 RESID 148 (L): H 7.210 7.210 8.263 -1.053 RESID 149 (I): N 119.200 119.200 120.095 -0.895 RESID 149 (I): HA 4.860 4.860 4.293 0.567 RESID 149 (I): C 175.500 175.500 174.619 0.881 RESID 149 (I): CA 59.500 59.500 59.930 -0.430 RESID 149 (I): CB 40.300 40.300 37.300 3.000 RESID 149 (I): H 8.430 8.430 8.347 0.083 RESID 150 (F): N 122.900 122.900 127.403 -4.503 RESID 150 (F): HA 5.790 5.790 4.790 1.000 RESID 150 (F): C 174.900 174.900 175.053 -0.153 RESID 150 (F): CA 56.100 56.100 56.339 -0.239 RESID 150 (F): CB 40.700 40.700 38.925 1.775 RESID 150 (F): H 8.870 8.870 8.620 0.250 RESID 151 (H): N 130.500 130.500 126.819 3.681 RESID 151 (H): HA 5.060 5.060 4.629 0.431 RESID 151 (H): C 174.500 174.500 174.512 -0.012 RESID 151 (H): CA 56.500 56.500 55.090 1.410 RESID 151 (H): CB 32.900 32.900 30.124 2.776 RESID 151 (H): H 10.150 10.150 8.770 1.380 RESID 152 (M): N 125.100 125.100 126.568 -1.468 RESID 152 (M): HA 5.430 5.430 5.167 0.263 RESID 152 (M): C 174.000 174.000 175.066 -1.066 RESID 152 (M): CA 53.600 53.600 52.416 1.184 RESID 152 (M): CB 37.400 37.400 32.760 4.640 RESID 152 (M): H 9.170 9.170 7.840 1.330 RESID 153 (E): N 122.400 122.400 124.229 -1.829 RESID 153 (E): HA 5.060 5.060 4.780 0.280 RESID 153 (E): C 175.200 175.200 174.979 0.221 RESID 153 (E): CA 53.900 53.900 55.052 -1.152 RESID 153 (E): CB 31.600 31.600 32.020 -0.420 RESID 153 (E): H 9.000 9.000 8.838 0.162 RESID 154 (M): N 125.100 125.100 127.118 -2.018 RESID 154 (M): HA 4.810 4.810 4.481 0.329 RESID 154 (M): C 175.900 175.900 175.195 0.705 RESID 154 (M): CA 55.000 55.000 57.114 -2.115 RESID 154 (M): CB 30.300 30.300 33.868 -3.568 RESID 154 (M): H 8.810 8.810 8.444 0.366 RESID 155 (L): N 132.100 132.100 121.760 10.340 RESID 155 (L): HA 4.530 4.530 4.852 -0.322 RESID 155 (L): C 177.700 177.700 176.652 1.048 RESID 155 (L): CA 56.800 56.800 55.209 1.591 RESID 155 (L): CB 42.100 42.100 42.931 -0.831 RESID 155 (L): H 9.290 9.290 8.243 1.047 RESID 156 (K): N 116.500 116.500 116.846 -0.346 RESID 156 (K): HA 4.670 4.670 4.799 -0.129 RESID 156 (K): C 173.200 173.200 174.118 -0.918 RESID 156 (K): CA 56.000 56.000 55.630 0.370 RESID 156 (K): CB 36.300 36.300 36.825 -0.525 RESID 156 (K): H 7.920 7.920 7.741 0.179 RESID 157 (V): N 124.800 124.800 121.068 3.732 RESID 157 (V): HA 4.700 4.700 4.771 -0.071 RESID 157 (V): C 175.500 175.500 174.226 1.274 RESID 157 (V): CA 62.500 62.500 60.936 1.564 RESID 157 (V): CB 33.600 33.600 34.982 -1.382 RESID 157 (V): H 9.230 9.230 8.298 0.932 RESID 158 (E): N 126.300 126.300 129.546 -3.246 RESID 158 (E): HA 4.760 4.760 4.706 0.054 RESID 158 (E): C 175.000 175.000 175.136 -0.136 RESID 158 (E): CA 54.600 54.600 54.770 -0.170 RESID 158 (E): CB 34.000 34.000 32.953 1.047 RESID 158 (E): H 9.050 9.050 8.678 0.372 RESID 159 (S): N 120.600 120.600 119.544 1.056 RESID 159 (S): HA 4.430 4.430 4.674 -0.244 RESID 159 (S): C 171.900 171.900 172.843 -0.943 RESID 159 (S): CA 58.400 58.400 56.312 2.088 RESID 159 (S): CB 61.900 61.900 63.452 -1.552 RESID 159 (S): H 8.840 8.840 8.601 0.239 RESID 160 (P): HA 4.290 4.290 4.551 -0.261 RESID 160 (P): C 177.400 177.400 176.823 0.577 RESID 160 (P): CA 64.200 64.200 63.897 0.303 RESID 160 (P): CB 31.700 31.700 30.774 0.926 RESID 161 (G): N 110.400 110.400 114.399 -3.999 RESID 161 (G): C 175.600 175.600 175.262 0.338 RESID 161 (G): CA 45.400 45.400 45.586 -0.186 RESID 161 (G): H 8.440 8.440 8.460 -0.020 RESID 162 (T): N 108.200 108.200 118.821 -10.621 RESID 162 (T): HA 4.470 4.470 4.485 -0.015 RESID 162 (T): C 173.400 173.400 175.608 -2.208 RESID 162 (T): CA 62.400 62.400 62.722 -0.322 RESID 162 (T): CB 70.300 70.300 69.915 0.385 RESID 162 (T): H 7.600 7.600 8.038 -0.438 RESID 163 (Y): N 117.900 117.900 121.913 -4.013 RESID 163 (Y): HA 4.940 4.940 4.483 0.457 RESID 163 (Y): C 174.300 174.300 175.404 -1.104 RESID 163 (Y): CA 54.700 54.700 55.528 -0.828 RESID 163 (Y): CB 40.300 40.300 38.485 1.815 RESID 163 (Y): H 7.070 7.070 7.711 -0.641 RESID 164 (Q): N 121.900 121.900 121.202 0.698 RESID 164 (Q): HA 4.260 4.260 4.199 0.061 RESID 164 (Q): C 175.500 175.500 174.774 0.726 RESID 164 (Q): CA 55.700 55.700 55.733 -0.032 RESID 164 (Q): CB 29.500 29.500 27.971 1.529 RESID 164 (Q): H 8.720 8.720 8.668 0.052 RESID 165 (Q): N 125.000 125.000 124.584 0.416 RESID 165 (Q): HA 4.390 4.390 4.185 0.205 RESID 165 (Q): C 174.600 174.600 174.453 0.147 RESID 165 (Q): CA 55.900 55.900 55.163 0.737 RESID 165 (Q): CB 30.200 30.200 29.952 0.248 RESID 165 (Q): H 8.640 8.640 8.136 0.504 N HA C CA CB H RESID 3 (D): ----- -0.190 0.425 -0.080 -0.103 ----- RESID 4 (I): 0.188 -0.036 -0.928 0.845 1.136 -0.329 RESID 5 (I): -1.361 0.043 1.146 0.019 -0.338 -0.082 RESID 6 (A): 4.242 -0.086 0.468 0.210 0.474 -0.250 RESID 7 (R): 1.652 -0.093 2.032 0.839 0.131 0.557 RESID 8 (L): 1.007 -0.086 0.233 0.961 -1.021 0.192 RESID 9 (R): 1.259 -0.212 2.534 1.110 0.266 0.482 RESID 10 (E): 1.299 -0.129 -0.037 1.282 0.508 -0.101 RESID 11 (D): -2.511 0.472 0.775 0.498 2.416 0.133 RESID 12 (G): 0.781 ----- -0.351 1.623 ----- 0.188 RESID 13 (I): 6.423 0.015 1.324 1.885 0.688 0.989 RESID 14 (Q): 3.461 0.024 0.482 -0.396 -2.065 1.129 RESID 15 (K): 9.286 1.834 0.101 0.539 1.566 0.553 RESID 16 (R): 4.270 0.147 0.767 -0.690 0.509 0.689 RESID 17 (V): 1.290 -0.487 -0.101 3.136 -1.517 0.656 RESID 18 (I): 2.796 0.005 -0.718 -1.542 -0.281 0.154 RESID 19 (Q): 1.805 -0.003 -0.269 0.279 3.071 0.556 RESID 20 (E): -0.014 -0.082 1.401 0.503 0.342 0.015 RESID 21 (G): -3.499 ----- -2.243 -1.497 ----- 1.372 RESID 22 (R): -2.481 0.087 0.875 -0.529 1.088 0.487 RESID 23 (G): -3.501 ----- 0.597 0.459 ----- 0.107 RESID 24 (E): -2.080 -0.166 1.262 -0.205 -0.246 -0.031 RESID 25 (L): 0.802 -0.270 -0.739 1.456 0.842 0.355 RESID 26 (P): ----- -0.365 -3.039 0.424 -1.312 ----- RESID 27 (D): -0.758 0.085 -0.123 -2.411 -0.978 0.179 RESID 28 (F): 3.652 -0.105 0.697 1.398 1.881 0.077 RESID 29 (Q): -0.287 -0.215 1.825 1.207 -0.829 0.637 RESID 30 (D): 3.288 -0.261 0.021 1.750 0.410 0.359 RESID 31 (G): -0.808 ----- 2.524 0.319 ----- 0.167 RESID 32 (T): 7.549 0.080 -0.808 3.681 -1.115 1.224 RESID 33 (K): -1.262 0.355 -0.147 0.194 1.745 0.693 RESID 34 (A): 2.782 0.637 -0.917 -0.679 1.439 0.937 RESID 35 (T): -2.816 0.399 0.209 -0.198 0.411 0.706 RESID 36 (F): -1.283 0.443 0.369 -0.425 0.584 0.904 RESID 37 (H): 0.554 0.283 1.055 -0.459 0.897 -0.091 RESID 38 (Y): 0.496 0.929 0.680 -0.264 2.737 0.846 RESID 39 (R): -4.774 0.619 0.142 0.058 0.991 0.966 RESID 40 (T): 3.686 0.347 -0.153 0.787 1.069 0.982 RESID 41 (L): 6.181 0.092 1.751 0.569 -1.083 1.376 RESID 42 (H): -0.260 -0.296 -0.083 -0.407 1.042 -0.507 RESID 43 (S): -5.877 0.116 -0.457 -3.419 -0.035 -0.319 RESID 44 (D): 2.874 -0.257 -0.312 -1.486 -0.985 -0.726 RESID 45 (D): -2.566 -0.084 0.482 -0.602 -0.434 -0.588 RESID 46 (E): 0.261 -0.258 0.173 1.310 -0.589 -0.124 RESID 47 (G): 1.302 ----- -0.231 1.213 ----- -0.450 RESID 48 (T): 2.688 -0.539 0.691 3.752 -1.062 1.010 RESID 49 (V): -1.481 0.111 1.009 0.975 0.395 -0.119 RESID 50 (L): 2.322 -0.154 -1.057 0.874 1.398 0.871 RESID 51 (D): -4.842 0.265 0.708 0.710 3.214 -0.465 RESID 52 (D): -1.479 0.327 2.296 -0.318 -0.335 0.086 RESID 53 (S): 4.311 -0.117 1.437 2.324 -3.479 0.758 RESID 54 (R): 2.329 -0.090 1.826 1.966 0.742 0.469 RESID 55 (A): 0.178 -0.006 0.190 0.179 -0.272 -0.719 RESID 56 (R): -2.769 0.098 -0.141 1.294 0.361 -0.309 RESID 57 (G): -0.402 ----- -0.749 0.731 ----- -0.002 RESID 58 (K): -0.620 -0.032 -1.691 1.029 0.834 -0.336 RESID 59 (P): ----- -0.199 -0.773 0.409 -0.722 ----- RESID 60 (M): 0.979 -0.353 -1.360 -0.250 -1.530 -0.055 RESID 61 (E): 1.503 0.522 -0.145 -1.794 0.830 -0.832 RESID 62 (L): -2.113 0.015 -0.538 0.971 2.077 0.370 RESID 63 (I): 0.794 0.420 0.178 -0.076 -1.412 0.361 RESID 64 (I): 1.212 -0.448 1.768 0.604 -0.404 0.658 RESID 65 (G): 1.456 ----- 1.570 -0.309 ----- 0.692 RESID 66 (K): 0.509 0.070 0.018 -1.823 -1.896 -0.288 RESID 67 (K): -1.037 -0.341 -0.062 -1.455 -4.026 0.908 RESID 68 (F): 2.235 -0.027 1.058 0.617 0.115 0.053 RESID 69 (K): -3.056 -0.556 -2.109 0.565 0.063 -1.362 RESID 70 (L): -4.207 0.276 ----- -2.111 -0.125 -2.236 RESID 71 (P): ----- -0.090 1.212 1.432 0.038 ----- RESID 72 (V): -2.340 0.305 -0.379 -1.559 -0.954 0.631 RESID 73 (W): 1.567 0.024 -0.575 -1.391 -0.268 -0.639 RESID 74 (E): 1.901 -0.535 -0.851 2.072 0.077 -1.030 RESID 75 (T): -0.505 -0.492 ----- 0.040 -0.495 0.207 RESID 76 (I): -6.570 ----- ----- ----- ----- 0.157 RESID 77 (V): 5.606 -0.463 -1.456 1.465 -0.445 0.444 RESID 78 (C): -5.948 -0.497 -2.891 -0.766 -0.871 -1.119 RESID 79 (T): -3.913 0.356 -0.562 -1.957 1.717 -0.204 RESID 80 (M): 2.176 -0.241 -1.268 1.751 0.102 0.105 RESID 81 (R): -3.917 -0.263 1.457 0.911 1.439 -1.079 RESID 82 (E): -0.525 -0.687 -0.697 1.564 1.088 -0.179 RESID 83 (G): -0.454 ----- -0.161 0.418 ----- -0.248 RESID 84 (E): 1.776 -0.608 0.259 1.000 2.009 0.101 RESID 85 (I): -3.022 0.506 1.625 0.182 0.275 0.294 RESID 86 (A): -1.288 -0.063 -1.082 -0.021 1.504 0.431 RESID 87 (Q): -5.838 0.530 0.128 -0.319 1.426 0.801 RESID 88 (F): 1.591 0.446 0.600 -1.471 0.295 0.948 RESID 89 (L): 10.863 -0.748 -0.048 1.080 -0.912 0.568 RESID 90 (C): 8.659 0.342 -1.007 1.038 -0.749 0.994 RESID 91 (D): -2.138 -0.155 -2.497 -0.198 0.510 -0.305 RESID 92 (I): -4.323 -0.328 0.828 1.683 1.194 -0.162 RESID 93 (K): -2.529 0.186 -0.455 0.012 -1.089 0.797 RESID 94 (H): -0.265 0.130 1.488 -0.418 1.784 0.031 RESID 95 (V): -9.275 0.440 -0.355 -1.768 1.988 0.515 RESID 96 (V): 1.812 0.146 1.073 -0.374 0.114 -0.222 RESID 97 (L): 2.986 -0.094 -0.187 0.485 0.692 0.757 RESID 98 (Y): -4.233 -0.397 -2.231 1.965 1.218 0.557 RESID 99 (P): ----- -0.006 -0.216 2.260 0.500 ----- RESID 100 (L): -0.645 -0.283 1.712 1.494 0.201 0.049 RESID 101 (V): 3.787 -0.349 0.799 1.910 -0.517 0.124 RESID 102 (A): 0.917 -0.190 0.953 -0.180 -0.291 1.350 RESID 103 (K): 2.760 -0.797 1.705 4.103 0.941 -0.808 RESID 104 (S): 0.860 -0.202 1.539 1.993 -1.447 -0.624 RESID 105 (L): -0.077 0.032 1.640 -0.374 -0.356 -0.196 RESID 106 (R): -0.650 -0.113 0.778 0.997 0.462 0.430 RESID 107 (N): 1.672 0.020 -1.264 -1.666 -0.202 -0.751 RESID 108 (I): -0.157 0.171 -1.175 0.621 2.463 -0.150 RESID 109 (A): 4.058 0.284 -0.963 -0.862 1.339 0.493 RESID 110 (V): -0.743 0.579 0.351 -2.841 0.287 0.376 RESID 111 (G): 7.880 ----- 0.840 -0.024 ----- 0.438 RESID 112 (K): -1.728 -0.287 0.601 1.363 -1.531 -0.205 RESID 113 (D): 0.834 0.201 -0.868 -1.802 0.345 0.285 RESID 114 (P): ----- 0.167 0.032 -1.294 0.112 ----- RESID 115 (L): 2.117 -0.153 0.312 0.135 -0.686 0.797 RESID 116 (E): 0.747 -0.002 1.055 1.013 0.491 -0.170 RESID 117 (G): -2.957 ----- -0.013 0.714 ----- 0.320 RESID 118 (Q): -0.102 0.635 ----- -1.580 2.006 -0.104 RESID 120 (H): ----- -0.170 ----- 2.288 -1.786 ----- RESID 121 (C): ----- ----- 2.299 ----- ----- ----- RESID 122 (C): 1.895 -0.153 ----- -4.991 16.660 -0.409 RESID 123 (G): ----- ----- 1.062 -0.112 ----- ----- RESID 124 (V): -1.085 0.649 2.025 0.211 1.179 -0.366 RESID 125 (A): -1.908 -0.251 2.307 1.183 -1.910 1.303 RESID 126 (Q): -3.604 -0.408 ----- 1.736 -1.344 -0.071 RESID 128 (R): ----- -0.075 0.623 0.438 1.670 ----- RESID 129 (E): -1.314 -0.271 ----- 1.227 -1.801 0.213 RESID 130 (H): ----- 0.017 ----- 0.164 0.777 ----- RESID 131 (S): ----- 0.083 ----- -0.084 -0.750 ----- RESID 132 (S): ----- -0.002 1.722 -0.300 0.360 ----- RESID 133 (L): 5.957 0.370 3.125 0.154 0.083 1.654 RESID 134 (G): -4.809 ----- 0.593 0.875 ----- 0.839 RESID 135 (H): -5.034 -0.132 ----- -0.381 2.179 -0.942 RESID 136 (A): ----- 0.037 1.921 1.891 -0.643 ----- RESID 137 (D): -0.138 -0.145 1.548 -0.899 -3.331 0.352 RESID 138 (L): 7.900 -0.251 0.755 0.419 -0.174 0.111 RESID 139 (D): 0.652 0.015 1.696 1.309 -1.246 0.654 RESID 140 (A): 0.836 0.089 1.283 0.486 -0.612 0.394 RESID 141 (L): 2.915 -0.199 0.004 0.229 0.530 -0.118 RESID 142 (Q): 1.367 0.085 -0.039 0.760 -0.097 -0.094 RESID 143 (Q): -2.048 -0.153 -0.097 0.580 -0.555 -0.734 RESID 144 (N): -0.791 -0.007 -3.049 0.165 -0.490 -0.277 RESID 145 (P): ----- -0.183 0.405 1.283 -0.086 ----- RESID 146 (Q): -2.169 0.136 ----- 0.376 2.467 -0.088 RESID 147 (P): ----- -0.293 0.387 0.623 -0.089 ----- RESID 148 (L): -5.016 0.381 -1.843 -0.941 2.627 -1.053 RESID 149 (I): -0.895 0.567 0.881 -0.430 3.000 0.083 RESID 150 (F): -4.503 1.000 -0.153 -0.239 1.775 0.250 RESID 151 (H): 3.681 0.431 -0.012 1.410 2.776 1.380 RESID 152 (M): -1.468 0.263 -1.066 1.184 4.640 1.330 RESID 153 (E): -1.829 0.280 0.221 -1.152 -0.420 0.162 RESID 154 (M): -2.018 0.329 0.705 -2.115 -3.568 0.366 RESID 155 (L): 10.340 -0.322 1.048 1.591 -0.831 1.047 RESID 156 (K): -0.346 -0.129 -0.918 0.370 -0.525 0.179 RESID 157 (V): 3.732 -0.071 1.274 1.564 -1.382 0.932 RESID 158 (E): -3.246 0.054 -0.136 -0.170 1.047 0.372 RESID 159 (S): 1.056 -0.244 -0.943 2.088 -1.552 0.239 RESID 160 (P): ----- -0.261 0.577 0.303 0.926 ----- RESID 161 (G): -3.999 ----- 0.338 -0.186 ----- -0.020 RESID 162 (T): -10.621 -0.015 -2.208 -0.322 0.385 -0.438 RESID 163 (Y): -4.013 0.457 -1.104 -0.828 1.815 -0.641 RESID 164 (Q): 0.698 0.061 0.726 -0.032 1.529 0.052 RESID 165 (Q): 0.416 0.205 0.147 0.737 0.248 0.504 DATA CS_STAT_INFO N RMS: 3.530 ppm Count: 144 Average Difference: -0.115 +/- 3.541 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 173 Average Difference: -0.038 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 1.191 ppm Count: 149 Average Difference: -0.220 +/- 1.174 ppm DATA CS_STAT_INFO CA RMS: 1.333 ppm Count: 160 Average Difference: -0.293 +/- 1.304 ppm DATA CS_STAT_INFO CB RMS: 1.950 ppm Count: 147 Average Difference: -0.323 +/- 1.930 ppm DATA CS_STAT_INFO HN RMS: 0.654 ppm Count: 144 Average Difference: -0.184 +/- 0.629 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 3.970 3.970 3.967 0.003 RESID 2 (A): CA 51.900 51.900 53.812 -1.913 RESID 2 (A): CB 20.300 20.300 17.709 2.591 RESID 3 (D): HA 4.730 4.730 4.920 -0.190 RESID 3 (D): C 176.300 176.300 176.225 0.075 RESID 3 (D): CA 53.600 53.600 53.416 0.184 RESID 3 (D): CB 41.500 41.500 42.347 -0.847 RESID 4 (I): N 123.600 123.600 123.307 0.293 RESID 4 (I): HA 3.840 3.840 4.056 -0.216 RESID 4 (I): C 176.900 176.900 177.151 -0.251 RESID 4 (I): CA 63.800 63.800 61.974 1.826 RESID 4 (I): CB 38.500 38.500 37.810 0.690 RESID 4 (I): H 8.430 8.430 8.622 -0.192 RESID 5 (I): N 120.000 120.000 121.372 -1.372 RESID 5 (I): HA 3.740 3.740 3.702 0.038 RESID 5 (I): C 179.400 179.400 178.321 1.079 RESID 5 (I): CA 64.200 64.200 64.237 -0.037 RESID 5 (I): CB 35.800 35.800 36.107 -0.307 RESID 5 (I): H 7.840 7.840 7.938 -0.098 RESID 6 (A): N 124.500 124.500 121.338 3.162 RESID 6 (A): HA 4.100 4.100 4.132 -0.032 RESID 6 (A): C 180.000 180.000 179.321 0.679 RESID 6 (A): CA 55.100 55.100 55.191 -0.091 RESID 6 (A): CB 18.500 18.500 17.954 0.546 RESID 6 (A): H 8.040 8.040 8.265 -0.225 RESID 7 (R): N 119.200 119.200 117.515 1.685 RESID 7 (R): HA 4.090 4.090 4.138 -0.048 RESID 7 (R): C 179.800 179.800 177.633 2.167 RESID 7 (R): CA 59.200 59.200 58.329 0.871 RESID 7 (R): CB 30.000 30.000 29.774 0.226 RESID 7 (R): H 8.080 8.080 7.686 0.394 RESID 8 (L): N 120.100 120.100 118.861 1.239 RESID 8 (L): HA 4.100 4.100 4.239 -0.139 RESID 8 (L): C 179.400 179.400 179.297 0.103 RESID 8 (L): CA 58.100 58.100 56.411 1.689 RESID 8 (L): CB 41.000 41.000 41.966 -0.966 RESID 8 (L): H 8.220 8.220 8.091 0.129 RESID 9 (R): N 120.700 120.700 120.157 0.543 RESID 9 (R): HA 4.010 4.010 4.228 -0.218 RESID 9 (R): C 180.800 180.800 178.069 2.731 RESID 9 (R): CA 59.800 59.800 58.682 1.118 RESID 9 (R): CB 29.800 29.800 29.618 0.182 RESID 9 (R): H 8.010 8.010 8.009 0.001 RESID 10 (E): N 119.700 119.700 118.485 1.215 RESID 10 (E): HA 4.150 4.150 4.294 -0.144 RESID 10 (E): C 176.900 176.900 176.805 0.095 RESID 10 (E): CA 58.700 58.700 57.271 1.429 RESID 10 (E): CB 29.400 29.400 28.622 0.778 RESID 10 (E): H 7.970 7.970 8.034 -0.064 RESID 11 (D): N 117.800 117.800 119.255 -1.455 RESID 11 (D): HA 5.210 5.210 4.550 0.660 RESID 11 (D): C 177.000 177.000 176.818 0.182 RESID 11 (D): CA 53.300 53.300 54.344 -1.044 RESID 11 (D): CB 42.700 42.700 41.021 1.679 RESID 11 (D): H 7.630 7.630 7.682 -0.052 RESID 12 (G): N 107.600 107.600 107.050 0.550 RESID 12 (G): C 173.800 173.800 174.557 -0.757 RESID 12 (G): CA 47.600 47.600 45.374 2.226 RESID 12 (G): H 8.010 8.010 7.729 0.281 RESID 13 (I): N 120.200 120.200 120.486 -0.286 RESID 13 (I): HA 4.880 4.880 4.065 0.815 RESID 13 (I): C 175.000 175.000 173.934 1.066 RESID 13 (I): CA 60.400 60.400 61.006 -0.606 RESID 13 (I): CB 40.900 40.900 38.630 2.270 RESID 13 (I): H 8.000 8.000 7.638 0.362 RESID 14 (Q): N 126.100 126.100 121.853 4.247 RESID 14 (Q): HA 4.570 4.570 4.564 0.006 RESID 14 (Q): C 174.900 174.900 173.870 1.030 RESID 14 (Q): CA 54.100 54.100 54.822 -0.722 RESID 14 (Q): CB 29.700 29.700 32.754 -3.054 RESID 14 (Q): H 9.130 9.130 8.106 1.024 RESID 15 (K): N 127.900 127.900 123.470 4.430 RESID 15 (K): HA 4.690 4.690 3.225 1.465 RESID 15 (K): C 174.600 174.600 175.676 -1.076 RESID 15 (K): CA 55.500 55.500 54.875 0.625 RESID 15 (K): CB 34.900 34.900 33.105 1.795 RESID 15 (K): H 8.670 8.670 8.207 0.463 RESID 16 (R): N 128.000 128.000 123.258 4.742 RESID 16 (R): HA 4.470 4.470 4.426 0.044 RESID 16 (R): C 174.900 174.900 173.865 1.035 RESID 16 (R): CA 55.000 55.000 55.638 -0.638 RESID 16 (R): CB 33.300 33.300 32.901 0.399 RESID 16 (R): H 8.800 8.800 8.178 0.622 RESID 17 (V): N 127.300 127.300 125.351 1.949 RESID 17 (V): HA 3.640 3.640 4.102 -0.462 RESID 17 (V): C 175.400 175.400 175.103 0.297 RESID 17 (V): CA 64.700 64.700 62.026 2.674 RESID 17 (V): CB 31.600 31.600 33.175 -1.575 RESID 17 (V): H 9.080 9.080 8.502 0.578 RESID 18 (I): N 131.000 131.000 128.170 2.830 RESID 18 (I): HA 3.990 3.990 4.088 -0.098 RESID 18 (I): C 175.800 175.800 176.291 -0.491 RESID 18 (I): CA 61.900 61.900 63.277 -1.377 RESID 18 (I): CB 38.300 38.300 38.840 -0.540 RESID 18 (I): H 8.860 8.860 8.639 0.221 RESID 19 (Q): N 120.600 120.600 118.964 1.636 RESID 19 (Q): HA 4.570 4.570 4.561 0.009 RESID 19 (Q): C 174.200 174.200 174.504 -0.304 RESID 19 (Q): CA 54.700 54.700 54.396 0.304 RESID 19 (Q): CB 33.400 33.400 30.002 3.398 RESID 19 (Q): H 8.260 8.260 7.718 0.542 RESID 20 (E): N 126.600 126.600 126.437 0.163 RESID 20 (E): HA 4.150 4.150 4.211 -0.061 RESID 20 (E): C 177.800 177.800 176.700 1.100 RESID 20 (E): CA 57.100 57.100 56.660 0.439 RESID 20 (E): CB 30.100 30.100 29.776 0.324 RESID 20 (E): H 8.880 8.880 8.880 -0.000 RESID 21 (G): N 109.100 109.100 112.625 -3.525 RESID 21 (G): C 171.600 171.600 173.966 -2.366 RESID 21 (G): CA 43.600 43.600 44.864 -1.264 RESID 21 (G): H 9.540 9.540 8.138 1.402 RESID 22 (R): N 117.200 117.200 120.752 -3.552 RESID 22 (R): HA 4.690 4.690 4.499 0.191 RESID 22 (R): C 176.200 176.200 176.265 -0.065 RESID 22 (R): CA 54.400 54.400 55.571 -1.171 RESID 22 (R): CB 33.200 33.200 31.775 1.425 RESID 22 (R): H 8.500 8.500 7.854 0.646 RESID 23 (G): N 108.200 108.200 113.491 -5.291 RESID 23 (G): C 174.100 174.100 173.228 0.872 RESID 23 (G): CA 45.100 45.100 45.334 -0.234 RESID 23 (G): H 8.600 8.600 8.625 -0.025 RESID 24 (E): N 120.000 120.000 120.444 -0.444 RESID 24 (E): HA 4.420 4.420 4.425 -0.005 RESID 24 (E): C 177.000 177.000 174.972 2.028 RESID 24 (E): CA 54.800 54.800 54.824 -0.024 RESID 24 (E): CB 30.900 30.900 32.100 -1.200 RESID 24 (E): H 8.510 8.510 8.352 0.158 RESID 25 (L): N 126.400 126.400 123.422 2.978 RESID 25 (L): HA 4.300 4.300 4.669 -0.369 RESID 25 (L): C 175.000 175.000 175.760 -0.760 RESID 25 (L): CA 54.100 54.100 53.378 0.722 RESID 25 (L): CB 42.200 42.200 42.502 -0.302 RESID 25 (L): H 8.830 8.830 8.438 0.392 RESID 26 (P): HA 4.210 4.210 4.565 -0.355 RESID 26 (P): C 173.800 173.800 176.783 -2.983 RESID 26 (P): CA 62.400 62.400 62.140 0.260 RESID 26 (P): CB 31.300 31.300 32.760 -1.460 RESID 27 (D): N 118.700 118.700 119.368 -0.668 RESID 27 (D): HA 4.520 4.520 4.529 -0.009 RESID 27 (D): C 176.800 176.800 176.857 -0.057 RESID 27 (D): CA 54.000 54.000 56.296 -2.296 RESID 27 (D): CB 40.300 40.300 41.330 -1.030 RESID 27 (D): H 8.240 8.240 8.204 0.036 RESID 28 (F): N 119.300 119.300 117.182 2.118 RESID 28 (F): HA 4.010 4.010 4.114 -0.104 RESID 28 (F): C 174.800 174.800 174.075 0.725 RESID 28 (F): CA 60.100 60.100 58.669 1.431 RESID 28 (F): CB 38.300 38.300 36.889 1.411 RESID 28 (F): H 8.030 8.030 8.071 -0.041 RESID 29 (Q): N 117.700 117.700 118.268 -0.568 RESID 29 (Q): HA 4.420 4.420 4.668 -0.248 RESID 29 (Q): C 176.000 176.000 174.668 1.332 RESID 29 (Q): CA 55.000 55.000 53.857 1.143 RESID 29 (Q): CB 31.200 31.200 31.710 -0.510 RESID 29 (Q): H 8.220 8.220 7.599 0.621 RESID 30 (D): N 123.300 123.300 120.547 2.753 RESID 30 (D): HA 4.180 4.180 4.470 -0.290 RESID 30 (D): C 177.000 177.000 176.692 0.308 RESID 30 (D): CA 56.600 56.600 55.822 0.778 RESID 30 (D): CB 40.100 40.100 39.911 0.189 RESID 30 (D): H 8.850 8.850 8.541 0.309 RESID 31 (G): N 110.900 110.900 113.389 -2.489 RESID 31 (G): C 175.500 175.500 172.954 2.546 RESID 31 (G): CA 45.100 45.100 44.795 0.305 RESID 31 (G): H 8.950 8.950 8.898 0.052 RESID 32 (T): N 123.400 123.400 115.710 7.690 RESID 32 (T): HA 4.430 4.430 4.388 0.042 RESID 32 (T): C 172.100 172.100 172.722 -0.622 RESID 32 (T): CA 65.600 65.600 62.050 3.550 RESID 32 (T): CB 69.400 69.400 70.796 -1.396 RESID 32 (T): H 8.600 8.600 7.346 1.254 RESID 33 (K): N 127.800 127.800 129.128 -1.328 RESID 33 (K): HA 5.040 5.040 4.558 0.482 RESID 33 (K): C 175.000 175.000 174.998 0.002 RESID 33 (K): CA 55.000 55.000 54.783 0.217 RESID 33 (K): CB 34.600 34.600 32.882 1.718 RESID 33 (K): H 9.140 9.140 8.417 0.723 RESID 34 (A): N 134.600 134.600 131.507 3.093 RESID 34 (A): HA 5.330 5.330 4.758 0.572 RESID 34 (A): C 175.100 175.100 175.880 -0.780 RESID 34 (A): CA 50.500 50.500 50.855 -0.355 RESID 34 (A): CB 21.700 21.700 20.272 1.428 RESID 34 (A): H 9.570 9.570 8.499 1.071 RESID 35 (T): N 120.100 120.100 122.866 -2.766 RESID 35 (T): HA 5.370 5.370 4.872 0.498 RESID 35 (T): C 173.800 173.800 173.590 0.210 RESID 35 (T): CA 61.900 61.900 62.389 -0.489 RESID 35 (T): CB 69.700 69.700 69.330 0.370 RESID 35 (T): H 9.090 9.090 8.311 0.779 RESID 36 (F): N 122.200 122.200 123.343 -1.143 RESID 36 (F): HA 5.460 5.460 5.079 0.381 RESID 36 (F): C 173.200 173.200 172.933 0.267 RESID 36 (F): CA 55.500 55.500 55.908 -0.408 RESID 36 (F): CB 41.600 41.600 41.212 0.388 RESID 36 (F): H 8.810 8.810 7.912 0.898 RESID 37 (H): N 118.700 118.700 118.390 0.310 RESID 37 (H): HA 5.310 5.310 5.006 0.304 RESID 37 (H): C 175.600 175.600 174.641 0.959 RESID 37 (H): CA 55.300 55.300 55.938 -0.638 RESID 37 (H): CB 34.400 34.400 33.285 1.115 RESID 37 (H): H 8.740 8.740 8.893 -0.153 RESID 38 (Y): N 118.000 118.000 116.985 1.015 RESID 38 (Y): HA 6.240 6.240 5.176 1.064 RESID 38 (Y): C 174.000 174.000 173.324 0.676 RESID 38 (Y): CA 55.700 55.700 56.027 -0.327 RESID 38 (Y): CB 44.300 44.300 41.514 2.786 RESID 38 (Y): H 9.530 9.530 8.653 0.877 RESID 39 (R): N 120.600 120.600 125.149 -4.549 RESID 39 (R): HA 5.360 5.360 4.665 0.695 RESID 39 (R): C 175.200 175.200 175.144 0.056 RESID 39 (R): CA 55.100 55.100 54.981 0.118 RESID 39 (R): CB 34.700 34.700 33.303 1.397 RESID 39 (R): H 9.340 9.340 8.335 1.005 RESID 40 (T): N 123.200 123.200 119.494 3.706 RESID 40 (T): HA 5.480 5.480 5.000 0.480 RESID 40 (T): C 173.600 173.600 173.717 -0.117 RESID 40 (T): CA 61.300 61.300 60.741 0.559 RESID 40 (T): CB 70.100 70.100 68.925 1.175 RESID 40 (T): H 9.220 9.220 8.090 1.130 RESID 41 (L): N 128.300 128.300 122.115 6.185 RESID 41 (L): HA 5.280 5.280 5.151 0.129 RESID 41 (L): C 176.700 176.700 174.988 1.712 RESID 41 (L): CA 53.700 53.700 53.155 0.545 RESID 41 (L): CB 44.800 44.800 45.574 -0.774 RESID 41 (L): H 9.770 9.770 8.406 1.364 RESID 42 (H): N 118.700 118.700 120.091 -1.391 RESID 42 (H): HA 4.420 4.420 4.687 -0.267 RESID 42 (H): C 175.700 175.700 176.901 -1.201 RESID 42 (H): CA 57.600 57.600 58.439 -0.839 RESID 42 (H): CB 31.500 31.500 30.526 0.974 RESID 42 (H): H 8.230 8.230 8.750 -0.520 RESID 43 (S): N 115.100 115.100 123.214 -8.114 RESID 43 (S): HA 4.370 4.370 4.307 0.063 RESID 43 (S): C 174.800 174.800 175.247 -0.447 RESID 43 (S): CA 57.900 57.900 61.456 -3.556 RESID 43 (S): CB 63.300 63.300 63.444 -0.144 RESID 43 (S): H 8.740 8.740 9.020 -0.280 RESID 44 (D): N 120.800 120.800 118.068 2.732 RESID 44 (D): HA 4.610 4.610 4.838 -0.228 RESID 44 (D): C 176.200 176.200 175.766 0.434 RESID 44 (D): CA 53.100 53.100 54.174 -1.074 RESID 44 (D): CB 40.900 40.900 43.098 -2.198 RESID 44 (D): H 8.020 8.020 8.532 -0.512 RESID 45 (D): N 118.700 118.700 120.684 -1.984 RESID 45 (D): HA 4.360 4.360 4.426 -0.066 RESID 45 (D): C 177.400 177.400 176.700 0.700 RESID 45 (D): CA 56.300 56.300 56.811 -0.511 RESID 45 (D): CB 40.500 40.500 41.424 -0.924 RESID 45 (D): H 8.140 8.140 8.676 -0.536 RESID 46 (E): N 118.700 118.700 118.575 0.125 RESID 46 (E): HA 4.120 4.120 4.340 -0.220 RESID 46 (E): C 177.300 177.300 177.479 -0.179 RESID 46 (E): CA 57.800 57.800 56.601 1.199 RESID 46 (E): CB 29.700 29.700 30.583 -0.883 RESID 46 (E): H 8.290 8.290 8.291 -0.001 RESID 47 (G): N 109.200 109.200 108.110 1.090 RESID 47 (G): C 174.700 174.700 174.530 0.170 RESID 47 (G): CA 46.800 46.800 45.633 1.167 RESID 47 (G): H 8.000 8.000 8.507 -0.507 RESID 48 (T): N 117.500 117.500 113.902 3.598 RESID 48 (T): HA 3.940 3.940 4.407 -0.467 RESID 48 (T): C 174.500 174.500 173.811 0.689 RESID 48 (T): CA 64.200 64.200 60.472 3.728 RESID 48 (T): CB 68.800 68.800 70.270 -1.470 RESID 48 (T): H 8.730 8.730 7.665 1.065 RESID 49 (V): N 127.100 127.100 127.511 -0.411 RESID 49 (V): HA 4.180 4.180 4.068 0.112 RESID 49 (V): C 176.800 176.800 175.906 0.894 RESID 49 (V): CA 63.000 63.000 62.408 0.592 RESID 49 (V): CB 32.700 32.700 32.421 0.279 RESID 49 (V): H 8.560 8.560 8.506 0.054 RESID 50 (L): N 129.000 129.000 127.076 1.924 RESID 50 (L): HA 4.390 4.390 4.546 -0.156 RESID 50 (L): C 175.700 175.700 176.736 -1.036 RESID 50 (L): CA 57.000 57.000 56.172 0.828 RESID 50 (L): CB 44.200 44.200 42.808 1.392 RESID 50 (L): H 9.270 9.270 8.425 0.845 RESID 51 (D): N 113.700 113.700 118.466 -4.766 RESID 51 (D): HA 5.090 5.090 4.819 0.271 RESID 51 (D): C 174.300 174.300 173.552 0.748 RESID 51 (D): CA 54.500 54.500 53.757 0.743 RESID 51 (D): CB 48.400 48.400 45.155 3.245 RESID 51 (D): H 7.360 7.360 7.821 -0.461 RESID 52 (D): N 120.000 120.000 121.043 -1.043 RESID 52 (D): HA 5.160 5.160 4.778 0.382 RESID 52 (D): C 177.000 177.000 174.725 2.275 RESID 52 (D): CA 53.300 53.300 53.665 -0.365 RESID 52 (D): CB 43.400 43.400 43.542 -0.142 RESID 52 (D): H 8.330 8.330 8.267 0.063 RESID 53 (S): N 123.900 123.900 119.317 4.583 RESID 53 (S): HA 4.430 4.430 4.538 -0.108 RESID 53 (S): C 177.300 177.300 175.717 1.583 RESID 53 (S): CA 62.700 62.700 60.283 2.417 RESID 53 (S): CB 61.200 61.200 64.659 -3.459 RESID 53 (S): H 8.930 8.930 8.059 0.871 RESID 54 (R): N 123.800 123.800 121.129 2.671 RESID 54 (R): HA 3.550 3.550 3.649 -0.099 RESID 54 (R): C 179.500 179.500 177.625 1.875 RESID 54 (R): CA 59.700 59.700 57.712 1.988 RESID 54 (R): CB 29.100 29.100 28.467 0.633 RESID 54 (R): H 8.430 8.430 7.997 0.433 RESID 55 (A): N 121.900 121.900 121.825 0.075 RESID 55 (A): HA 4.100 4.100 4.106 -0.006 RESID 55 (A): C 179.100 179.100 178.899 0.201 RESID 55 (A): CA 54.400 54.400 54.225 0.175 RESID 55 (A): CB 18.000 18.000 18.273 -0.272 RESID 55 (A): H 7.460 7.460 8.173 -0.713 RESID 56 (R): N 115.000 115.000 116.686 -1.686 RESID 56 (R): HA 4.430 4.430 4.319 0.111 RESID 56 (R): C 177.300 177.300 177.335 -0.035 RESID 56 (R): CA 56.700 56.700 55.174 1.526 RESID 56 (R): CB 30.900 30.900 30.653 0.247 RESID 56 (R): H 7.490 7.490 7.576 -0.086 RESID 57 (G): N 106.700 106.700 106.731 -0.031 RESID 57 (G): C 173.600 173.600 174.727 -1.127 RESID 57 (G): CA 46.000 46.000 45.474 0.526 RESID 57 (G): H 7.750 7.750 7.694 0.056 RESID 58 (K): N 120.200 120.200 120.790 -0.590 RESID 58 (K): HA 4.850 4.850 4.879 -0.029 RESID 58 (K): C 172.900 172.900 174.622 -1.722 RESID 58 (K): CA 53.800 53.800 52.770 1.030 RESID 58 (K): CB 34.400 34.400 33.609 0.791 RESID 58 (K): H 7.580 7.580 7.927 -0.347 RESID 59 (P): HA 4.050 4.050 4.299 -0.249 RESID 59 (P): C 175.700 175.700 176.491 -0.791 RESID 59 (P): CA 62.400 62.400 61.980 0.420 RESID 59 (P): CB 31.400 31.400 32.157 -0.757 RESID 60 (M): N 121.300 121.300 120.335 0.965 RESID 60 (M): HA 4.350 4.350 4.694 -0.344 RESID 60 (M): C 173.400 173.400 175.339 -1.939 RESID 60 (M): CA 53.600 53.600 53.992 -0.392 RESID 60 (M): CB 31.900 31.900 33.487 -1.587 RESID 60 (M): H 8.300 8.300 8.114 0.186 RESID 61 (E): N 119.700 119.700 119.427 0.273 RESID 61 (E): HA 5.190 5.190 4.646 0.544 RESID 61 (E): C 175.200 175.200 175.186 0.014 RESID 61 (E): CA 54.000 54.000 55.892 -1.892 RESID 61 (E): CB 32.900 32.900 31.778 1.122 RESID 61 (E): H 7.480 7.480 8.277 -0.797 RESID 62 (L): N 124.200 124.200 126.527 -2.327 RESID 62 (L): HA 4.520 4.520 4.376 0.144 RESID 62 (L): C 174.200 174.200 174.716 -0.516 RESID 62 (L): CA 54.600 54.600 53.619 0.981 RESID 62 (L): CB 47.200 47.200 44.855 2.345 RESID 62 (L): H 9.000 9.000 8.423 0.577 RESID 63 (I): N 125.700 125.700 125.592 0.108 RESID 63 (I): HA 4.860 4.860 4.424 0.436 RESID 63 (I): C 176.200 176.200 175.963 0.237 RESID 63 (I): CA 59.600 59.600 59.699 -0.099 RESID 63 (I): CB 37.600 37.600 38.723 -1.123 RESID 63 (I): H 8.710 8.710 8.388 0.322 RESID 64 (I): N 130.100 130.100 128.743 1.357 RESID 64 (I): HA 3.770 3.770 4.131 -0.361 RESID 64 (I): C 178.100 178.100 176.688 1.412 RESID 64 (I): CA 60.500 60.500 59.759 0.741 RESID 64 (I): CB 35.500 35.500 36.212 -0.712 RESID 64 (I): H 9.170 9.170 8.569 0.601 RESID 65 (G): N 117.300 117.300 116.551 0.749 RESID 65 (G): C 175.600 175.600 173.843 1.757 RESID 65 (G): CA 45.800 45.800 46.476 -0.676 RESID 65 (G): H 9.370 9.370 8.744 0.626 RESID 66 (K): N 119.500 119.500 118.585 0.915 RESID 66 (K): HA 4.500 4.500 4.389 0.111 RESID 66 (K): C 176.300 176.300 176.026 0.274 RESID 66 (K): CA 54.700 54.700 56.216 -1.516 RESID 66 (K): CB 31.000 31.000 32.763 -1.763 RESID 66 (K): H 7.900 7.900 8.098 -0.198 RESID 67 (K): N 119.100 119.100 119.994 -0.894 RESID 67 (K): HA 3.990 3.990 4.391 -0.401 RESID 67 (K): C 176.200 176.200 176.477 -0.277 RESID 67 (K): CA 56.200 56.200 56.992 -0.792 RESID 67 (K): CB 28.800 28.800 33.342 -4.542 RESID 67 (K): H 9.080 9.080 8.089 0.991 RESID 68 (F): N 121.700 121.700 121.311 0.389 RESID 68 (F): HA 4.390 4.390 4.433 -0.043 RESID 68 (F): C 177.700 177.700 176.799 0.901 RESID 68 (F): CA 59.700 59.700 58.531 1.169 RESID 68 (F): CB 40.100 40.100 39.935 0.165 RESID 68 (F): H 8.310 8.310 8.162 0.148 RESID 69 (K): N 122.800 122.800 125.088 -2.288 RESID 69 (K): HA 3.710 3.710 4.356 -0.646 RESID 69 (K): C 173.900 173.900 176.297 -2.397 RESID 69 (K): CA 58.200 58.200 56.952 1.248 RESID 69 (K): CB 32.500 32.500 32.272 0.228 RESID 69 (K): H 7.030 7.030 8.203 -1.173 RESID 70 (L): N 117.500 117.500 124.116 -6.616 RESID 70 (L): HA 4.900 4.900 4.889 0.011 RESID 70 (L): CA 50.600 50.600 52.099 -1.499 RESID 70 (L): CB 42.900 42.900 43.243 -0.343 RESID 70 (L): H 5.740 5.740 7.945 -2.205 RESID 71 (P): HA 4.410 4.410 4.538 -0.128 RESID 71 (P): C 179.300 179.300 178.038 1.262 RESID 71 (P): CA 65.800 65.800 64.156 1.644 RESID 71 (P): CB 32.300 32.300 32.243 0.057 RESID 72 (V): N 116.600 116.600 120.040 -3.440 RESID 72 (V): HA 4.030 4.030 3.823 0.207 RESID 72 (V): C 176.800 176.800 177.091 -0.291 RESID 72 (V): CA 64.200 64.200 65.407 -1.208 RESID 72 (V): CB 30.800 30.800 31.296 -0.496 RESID 72 (V): H 8.870 8.870 8.181 0.688 RESID 73 (W): N 119.900 119.900 119.199 0.701 RESID 73 (W): HA 4.200 4.200 4.206 -0.006 RESID 73 (W): C 177.700 177.700 178.410 -0.710 RESID 73 (W): CA 59.500 59.500 60.650 -1.150 RESID 73 (W): CB 28.300 28.300 28.284 0.016 RESID 73 (W): H 7.800 7.800 7.847 -0.047 RESID 74 (E): N 118.000 118.000 117.603 0.397 RESID 74 (E): HA 3.590 3.590 4.066 -0.476 RESID 74 (E): C 177.100 177.100 178.902 -1.802 RESID 74 (E): CA 60.800 60.800 59.150 1.650 RESID 74 (E): CB 29.300 29.300 29.356 -0.056 RESID 74 (E): H 7.320 7.320 8.250 -0.930 RESID 75 (T): N 114.400 114.400 115.928 -1.528 RESID 75 (T): HA 3.600 3.600 3.939 -0.339 RESID 75 (T): CA 66.100 66.100 66.962 -0.862 RESID 75 (T): CB 68.800 68.800 68.645 0.155 RESID 75 (T): H 7.450 7.450 7.525 -0.075 RESID 76 (I): N 112.600 112.600 118.509 -5.909 RESID 76 (I): H 7.830 7.830 7.610 0.220 RESID 77 (V): N 122.300 122.300 115.989 6.311 RESID 77 (V): HA 3.040 3.040 3.706 -0.666 RESID 77 (V): C 175.700 175.700 177.036 -1.336 RESID 77 (V): CA 66.200 66.200 63.678 2.522 RESID 77 (V): CB 30.700 30.700 30.823 -0.123 RESID 77 (V): H 7.720 7.720 7.428 0.292 RESID 78 (C): N 110.600 110.600 119.026 -8.426 RESID 78 (C): HA 2.130 2.130 2.972 -0.842 RESID 78 (C): C 172.800 172.800 175.427 -2.627 RESID 78 (C): CA 59.900 59.900 61.054 -1.154 RESID 78 (C): CB 26.100 26.100 27.218 -1.117 RESID 78 (C): H 6.270 6.270 7.483 -1.213 RESID 79 (T): N 106.300 106.300 110.498 -4.198 RESID 79 (T): HA 4.480 4.480 4.133 0.347 RESID 79 (T): C 174.400 174.400 174.681 -0.281 RESID 79 (T): CA 61.100 61.100 63.212 -2.112 RESID 79 (T): CB 70.800 70.800 68.724 2.076 RESID 79 (T): H 7.000 7.000 7.386 -0.386 RESID 80 (M): N 122.800 122.800 121.400 1.400 RESID 80 (M): HA 4.630 4.630 4.799 -0.169 RESID 80 (M): C 173.300 173.300 175.139 -1.839 RESID 80 (M): CA 56.500 56.500 54.691 1.809 RESID 80 (M): CB 35.800 35.800 34.607 1.193 RESID 80 (M): H 7.440 7.440 7.149 0.291 RESID 81 (R): N 115.000 115.000 120.501 -5.501 RESID 81 (R): HA 4.380 4.380 4.646 -0.266 RESID 81 (R): C 177.300 177.300 175.816 1.484 RESID 81 (R): CA 55.100 55.100 54.118 0.982 RESID 81 (R): CB 33.700 33.700 32.264 1.436 RESID 81 (R): H 7.260 7.260 8.341 -1.081 RESID 82 (E): N 119.400 119.400 120.445 -1.045 RESID 82 (E): HA 3.470 3.470 4.148 -0.678 RESID 82 (E): C 176.300 176.300 176.749 -0.449 RESID 82 (E): CA 60.100 60.100 57.872 2.228 RESID 82 (E): CB 30.100 30.100 29.468 0.632 RESID 82 (E): H 8.760 8.760 8.946 -0.186 RESID 83 (G): N 111.800 111.800 112.591 -0.791 RESID 83 (G): C 173.500 173.500 173.632 -0.132 RESID 83 (G): CA 45.500 45.500 44.985 0.515 RESID 83 (G): H 8.240 8.240 8.511 -0.271 RESID 84 (E): N 122.600 122.600 120.715 1.885 RESID 84 (E): HA 4.350 4.350 4.977 -0.627 RESID 84 (E): C 175.200 175.200 174.685 0.515 RESID 84 (E): CA 56.000 56.000 54.984 1.016 RESID 84 (E): CB 33.900 33.900 32.179 1.721 RESID 84 (E): H 7.890 7.890 7.833 0.057 RESID 85 (I): N 123.800 123.800 125.706 -1.906 RESID 85 (I): HA 5.160 5.160 4.579 0.581 RESID 85 (I): C 175.700 175.700 174.028 1.672 RESID 85 (I): CA 60.400 60.400 60.279 0.121 RESID 85 (I): CB 39.900 39.900 39.859 0.041 RESID 85 (I): H 8.840 8.840 8.458 0.382 RESID 86 (A): N 129.100 129.100 130.205 -1.105 RESID 86 (A): HA 4.880 4.880 4.797 0.083 RESID 86 (A): C 173.600 173.600 174.596 -0.996 RESID 86 (A): CA 50.800 50.800 50.728 0.072 RESID 86 (A): CB 24.200 24.200 22.801 1.399 RESID 86 (A): H 9.110 9.110 8.420 0.690 RESID 87 (Q): N 116.800 116.800 124.673 -7.873 RESID 87 (Q): HA 5.470 5.470 4.712 0.758 RESID 87 (Q): C 174.900 174.900 174.230 0.670 RESID 87 (Q): CA 53.600 53.600 54.171 -0.571 RESID 87 (Q): CB 31.800 31.800 31.434 0.366 RESID 87 (Q): H 8.720 8.720 8.069 0.651 RESID 88 (F): N 120.100 120.100 119.733 0.367 RESID 88 (F): HA 5.250 5.250 4.952 0.298 RESID 88 (F): C 174.300 174.300 173.242 1.058 RESID 88 (F): CA 55.600 55.600 56.745 -1.145 RESID 88 (F): CB 41.100 41.100 40.068 1.032 RESID 88 (F): H 9.050 9.050 7.950 1.100 RESID 89 (L): N 129.500 129.500 116.798 12.702 RESID 89 (L): HA 4.850 4.850 5.551 -0.701 RESID 89 (L): C 176.600 176.600 176.578 0.022 RESID 89 (L): CA 55.200 55.200 53.667 1.533 RESID 89 (L): CB 42.300 42.300 43.018 -0.718 RESID 89 (L): H 9.000 9.000 8.691 0.309 RESID 90 (C): N 127.300 127.300 119.604 7.696 RESID 90 (C): HA 5.130 5.130 4.819 0.311 RESID 90 (C): C 172.600 172.600 174.033 -1.433 RESID 90 (C): CA 58.800 58.800 57.571 1.229 RESID 90 (C): CB 30.500 30.500 30.911 -0.411 RESID 90 (C): H 9.210 9.210 8.256 0.954 RESID 91 (D): N 119.900 119.900 123.660 -3.760 RESID 91 (D): HA 4.520 4.520 4.729 -0.209 RESID 91 (D): C 175.900 175.900 177.901 -2.001 RESID 91 (D): CA 54.600 54.600 54.820 -0.220 RESID 91 (D): CB 43.000 43.000 42.812 0.188 RESID 91 (D): H 8.410 8.410 8.750 -0.340 RESID 92 (I): N 118.600 118.600 121.764 -3.164 RESID 92 (I): HA 3.480 3.480 3.753 -0.273 RESID 92 (I): C 177.900 177.900 177.145 0.755 RESID 92 (I): CA 65.500 65.500 63.615 1.885 RESID 92 (I): CB 38.800 38.800 37.579 1.221 RESID 92 (I): H 8.300 8.300 8.515 -0.215 RESID 93 (K): N 116.400 116.400 118.903 -2.503 RESID 93 (K): HA 4.110 4.110 3.920 0.190 RESID 93 (K): C 177.500 177.500 177.967 -0.467 RESID 93 (K): CA 58.800 58.800 58.812 -0.012 RESID 93 (K): CB 30.800 30.800 31.891 -1.091 RESID 93 (K): H 8.560 8.560 7.798 0.762 RESID 94 (H): N 115.700 115.700 115.825 -0.125 RESID 94 (H): HA 4.780 4.780 4.675 0.105 RESID 94 (H): C 178.400 178.400 176.930 1.470 RESID 94 (H): CA 57.800 57.800 58.005 -0.205 RESID 94 (H): CB 33.600 33.600 31.895 1.705 RESID 94 (H): H 7.880 7.880 7.779 0.101 RESID 95 (V): N 108.600 108.600 117.422 -8.822 RESID 95 (V): HA 4.800 4.800 4.314 0.486 RESID 95 (V): C 177.100 177.100 176.652 0.448 RESID 95 (V): CA 61.100 61.100 63.257 -2.157 RESID 95 (V): CB 32.800 32.800 30.736 2.064 RESID 95 (V): H 8.160 8.160 7.765 0.395 RESID 96 (V): N 125.000 125.000 122.683 2.317 RESID 96 (V): HA 3.990 3.990 3.921 0.069 RESID 96 (V): C 177.500 177.500 176.947 0.553 RESID 96 (V): CA 65.800 65.800 65.802 -0.002 RESID 96 (V): CB 32.200 32.200 32.185 0.015 RESID 96 (V): H 7.440 7.440 8.015 -0.575 RESID 97 (L): N 116.800 116.800 114.846 1.954 RESID 97 (L): HA 4.530 4.530 4.592 -0.062 RESID 97 (L): C 177.300 177.300 177.593 -0.293 RESID 97 (L): CA 54.600 54.600 55.026 -0.426 RESID 97 (L): CB 42.000 42.000 41.231 0.769 RESID 97 (L): H 8.590 8.590 7.762 0.828 RESID 98 (Y): N 119.500 119.500 123.083 -3.583 RESID 98 (Y): HA 3.860 3.860 4.313 -0.453 RESID 98 (Y): C 172.100 172.100 174.425 -2.325 RESID 98 (Y): CA 64.900 64.900 63.148 1.752 RESID 98 (Y): CB 36.900 36.900 35.924 0.976 RESID 98 (Y): H 8.180 8.180 7.494 0.686 RESID 99 (P): HA 4.000 4.000 4.270 -0.270 RESID 99 (P): C 176.800 176.800 176.550 0.250 RESID 99 (P): CA 67.400 67.400 64.797 2.603 RESID 99 (P): CB 31.100 31.100 31.088 0.012 RESID 100 (L): N 114.900 114.900 115.651 -0.751 RESID 100 (L): HA 3.930 3.930 4.305 -0.375 RESID 100 (L): C 179.800 179.800 178.569 1.231 RESID 100 (L): CA 58.000 58.000 56.560 1.440 RESID 100 (L): CB 42.200 42.200 41.958 0.242 RESID 100 (L): H 6.990 6.990 6.976 0.014 RESID 101 (V): N 120.400 120.400 119.221 1.179 RESID 101 (V): HA 3.420 3.420 3.808 -0.388 RESID 101 (V): C 178.200 178.200 177.601 0.599 RESID 101 (V): CA 65.800 65.800 64.200 1.600 RESID 101 (V): CB 31.900 31.900 31.215 0.685 RESID 101 (V): H 7.650 7.650 7.865 -0.215 RESID 102 (A): N 123.400 123.400 122.472 0.928 RESID 102 (A): HA 3.690 3.690 3.828 -0.138 RESID 102 (A): C 179.600 179.600 178.545 1.055 RESID 102 (A): CA 55.000 55.000 55.196 -0.195 RESID 102 (A): CB 18.100 18.100 18.136 -0.036 RESID 102 (A): H 9.090 9.090 7.686 1.404 RESID 103 (K): N 117.600 117.600 114.905 2.695 RESID 103 (K): HA 3.460 3.460 4.239 -0.779 RESID 103 (K): C 178.300 178.300 176.758 1.542 RESID 103 (K): CA 60.700 60.700 57.011 3.688 RESID 103 (K): CB 32.200 32.200 31.581 0.619 RESID 103 (K): H 7.570 7.570 7.883 -0.313 RESID 104 (S): N 113.800 113.800 113.404 0.396 RESID 104 (S): HA 4.350 4.350 4.606 -0.256 RESID 104 (S): C 176.600 176.600 175.442 1.158 RESID 104 (S): CA 61.500 61.500 59.645 1.855 RESID 104 (S): CB 63.000 63.000 65.094 -2.095 RESID 104 (S): H 7.170 7.170 7.917 -0.747 RESID 105 (L): N 121.800 121.800 122.094 -0.294 RESID 105 (L): HA 4.200 4.200 4.061 0.139 RESID 105 (L): C 179.700 179.700 177.683 2.017 RESID 105 (L): CA 57.400 57.400 57.601 -0.201 RESID 105 (L): CB 41.200 41.200 41.439 -0.239 RESID 105 (L): H 8.010 8.010 8.306 -0.296 RESID 106 (R): N 118.200 118.200 119.162 -0.962 RESID 106 (R): HA 4.090 4.090 4.279 -0.189 RESID 106 (R): C 177.500 177.500 177.111 0.389 RESID 106 (R): CA 58.800 58.800 58.027 0.773 RESID 106 (R): CB 31.100 31.100 30.489 0.611 RESID 106 (R): H 8.140 8.140 7.813 0.327 RESID 107 (N): N 117.900 117.900 116.362 1.538 RESID 107 (N): HA 4.690 4.690 4.682 0.008 RESID 107 (N): C 176.200 176.200 177.596 -1.396 RESID 107 (N): CA 54.200 54.200 55.699 -1.499 RESID 107 (N): CB 38.400 38.400 38.637 -0.237 RESID 107 (N): H 7.780 7.780 8.506 -0.726 RESID 108 (I): N 120.800 120.800 121.189 -0.389 RESID 108 (I): HA 4.100 4.100 3.907 0.193 RESID 108 (I): C 176.800 176.800 177.952 -1.152 RESID 108 (I): CA 62.700 62.700 62.145 0.555 RESID 108 (I): CB 38.500 38.500 36.169 2.331 RESID 108 (I): H 8.040 8.040 8.135 -0.095 RESID 109 (A): N 125.800 125.800 121.752 4.048 RESID 109 (A): HA 4.370 4.370 4.082 0.288 RESID 109 (A): C 177.900 177.900 179.419 -1.519 RESID 109 (A): CA 53.100 53.100 54.357 -1.257 RESID 109 (A): CB 19.200 19.200 18.003 1.197 RESID 109 (A): H 8.110 8.110 7.778 0.332 RESID 110 (V): N 116.500 116.500 118.672 -2.172 RESID 110 (V): HA 4.240 4.240 3.814 0.426 RESID 110 (V): C 176.700 176.700 176.617 0.083 RESID 110 (V): CA 62.300 62.300 64.412 -2.112 RESID 110 (V): CB 32.500 32.500 32.396 0.104 RESID 110 (V): H 7.900 7.900 7.398 0.502 RESID 111 (G): N 111.700 111.700 106.365 5.335 RESID 111 (G): C 174.000 174.000 173.298 0.702 RESID 111 (G): CA 45.500 45.500 45.054 0.446 RESID 111 (G): H 8.300 8.300 7.636 0.664 RESID 112 (K): N 120.400 120.400 119.491 0.909 RESID 112 (K): HA 4.350 4.350 3.920 0.430 RESID 112 (K): C 176.000 176.000 175.180 0.820 RESID 112 (K): CA 55.800 55.800 56.414 -0.614 RESID 112 (K): CB 33.500 33.500 32.323 1.177 RESID 112 (K): H 8.140 8.140 7.956 0.184 RESID 113 (D): N 123.200 123.200 121.355 1.845 RESID 113 (D): HA 4.840 4.840 4.577 0.263 RESID 113 (D): C 175.500 175.500 176.309 -0.809 RESID 113 (D): CA 52.300 52.300 53.813 -1.513 RESID 113 (D): CB 41.600 41.600 41.118 0.482 RESID 113 (D): H 8.490 8.490 8.137 0.353 RESID 114 (P): HA 4.410 4.410 4.269 0.141 RESID 114 (P): C 177.400 177.400 177.219 0.181 RESID 114 (P): CA 64.000 64.000 64.928 -0.928 RESID 114 (P): CB 32.200 32.200 32.439 -0.239 RESID 115 (L): N 119.800 119.800 118.388 1.412 RESID 115 (L): HA 4.290 4.290 4.224 0.066 RESID 115 (L): C 177.700 177.700 177.646 0.054 RESID 115 (L): CA 55.000 55.000 56.685 -1.685 RESID 115 (L): CB 41.500 41.500 41.729 -0.229 RESID 115 (L): H 8.420 8.420 8.020 0.400 RESID 116 (E): N 121.000 121.000 119.828 1.172 RESID 116 (E): HA 4.120 4.120 4.320 -0.200 RESID 116 (E): C 177.400 177.400 176.483 0.917 RESID 116 (E): CA 57.700 57.700 56.124 1.576 RESID 116 (E): CB 30.000 30.000 28.039 1.961 RESID 116 (E): H 7.960 7.960 8.205 -0.245 RESID 117 (G): N 110.400 110.400 113.096 -2.696 RESID 117 (G): C 174.500 174.500 173.713 0.787 RESID 117 (G): CA 45.600 45.600 44.942 0.658 RESID 117 (G): H 8.530 8.530 8.134 0.396 RESID 118 (Q): N 119.200 119.200 119.810 -0.610 RESID 118 (Q): HA 4.350 4.350 4.565 -0.215 RESID 118 (Q): CA 56.000 56.000 54.361 1.639 RESID 118 (Q): CB 29.500 29.500 30.242 -0.742 RESID 118 (Q): H 8.110 8.110 8.447 -0.337 RESID 120 (H): HA 4.490 4.490 4.858 -0.368 RESID 120 (H): CA 59.000 59.000 54.900 4.100 RESID 120 (H): CB 28.200 28.200 30.929 -2.729 RESID 121 (C): C 177.700 177.700 175.518 2.182 RESID 122 (C): N 120.900 120.900 120.655 0.245 RESID 122 (C): HA 4.700 4.700 4.341 0.359 RESID 122 (C): CA 52.200 52.200 60.490 -8.290 RESID 122 (C): CB 42.600 42.600 25.570 17.030 RESID 122 (C): H 8.020 8.020 8.465 -0.445 RESID 123 (G): C 174.200 174.200 173.366 0.834 RESID 123 (G): CA 45.400 45.400 45.107 0.293 RESID 124 (V): N 119.700 119.700 118.848 0.852 RESID 124 (V): HA 4.070 4.070 4.264 -0.194 RESID 124 (V): C 176.300 176.300 174.412 1.888 RESID 124 (V): CA 62.800 62.800 62.004 0.796 RESID 124 (V): CB 32.600 32.600 32.405 0.195 RESID 124 (V): H 8.040 8.040 7.926 0.114 RESID 125 (A): N 126.900 126.900 129.168 -2.268 RESID 125 (A): HA 4.240 4.240 4.270 -0.030 RESID 125 (A): C 177.800 177.800 176.649 1.151 RESID 125 (A): CA 53.000 53.000 52.110 0.890 RESID 125 (A): CB 19.000 19.000 20.177 -1.177 RESID 125 (A): H 8.420 8.420 7.883 0.537 RESID 126 (Q): N 118.900 118.900 120.307 -1.407 RESID 126 (Q): HA 4.270 4.270 3.938 0.332 RESID 126 (Q): CA 56.200 56.200 56.553 -0.353 RESID 126 (Q): CB 29.400 29.400 28.551 0.849 RESID 126 (Q): H 8.220 8.220 8.528 -0.308 RESID 128 (R): HA 4.290 4.290 4.618 -0.328 RESID 128 (R): C 176.300 176.300 175.646 0.654 RESID 128 (R): CA 56.500 56.500 56.090 0.409 RESID 128 (R): CB 31.100 31.100 31.061 0.039 RESID 129 (E): N 121.400 121.400 122.284 -0.884 RESID 129 (E): HA 4.200 4.200 4.140 0.060 RESID 129 (E): CA 56.900 56.900 56.827 0.073 RESID 129 (E): CB 30.300 30.300 29.987 0.313 RESID 129 (E): H 8.450 8.450 8.746 -0.296 RESID 130 (H): HA 4.620 4.620 4.807 -0.187 RESID 130 (H): CA 56.400 56.400 55.462 0.938 RESID 130 (H): CB 31.200 31.200 31.285 -0.084 RESID 131 (S): HA 4.610 4.610 4.583 0.027 RESID 131 (S): CA 58.300 58.300 57.944 0.355 RESID 131 (S): CB 61.900 61.900 63.773 -1.873 RESID 132 (S): HA 4.520 4.520 4.589 -0.069 RESID 132 (S): C 175.400 175.400 173.813 1.587 RESID 132 (S): CA 58.200 58.200 58.017 0.183 RESID 132 (S): CB 63.900 63.900 64.000 -0.100 RESID 133 (L): N 126.800 126.800 120.324 6.476 RESID 133 (L): HA 4.350 4.350 4.171 0.179 RESID 133 (L): C 178.000 178.000 175.141 2.859 RESID 133 (L): CA 55.600 55.600 55.294 0.306 RESID 133 (L): CB 42.500 42.500 42.149 0.351 RESID 133 (L): H 9.620 9.620 8.264 1.356 RESID 134 (G): N 108.200 108.200 109.763 -1.563 RESID 134 (G): C 173.200 173.200 173.063 0.137 RESID 134 (G): CA 45.200 45.200 44.827 0.373 RESID 134 (G): H 8.670 8.670 7.617 1.053 RESID 135 (H): N 117.400 117.400 122.261 -4.861 RESID 135 (H): HA 4.800 4.800 4.926 -0.126 RESID 135 (H): CA 54.800 54.800 55.446 -0.646 RESID 135 (H): CB 33.400 33.400 31.857 1.543 RESID 135 (H): H 7.460 7.460 8.257 -0.797 RESID 136 (A): HA 4.220 4.220 4.277 -0.057 RESID 136 (A): C 179.700 179.700 176.872 2.828 RESID 136 (A): CA 55.600 55.600 53.216 2.384 RESID 136 (A): CB 18.500 18.500 19.818 -1.318 RESID 137 (D): N 117.900 117.900 118.035 -0.135 RESID 137 (D): HA 4.380 4.380 4.559 -0.179 RESID 137 (D): C 179.100 179.100 178.150 0.950 RESID 137 (D): CA 56.000 56.000 56.865 -0.865 RESID 137 (D): CB 38.000 38.000 40.862 -2.862 RESID 137 (D): H 9.040 9.040 8.643 0.397 RESID 138 (L): N 123.000 123.000 115.067 7.933 RESID 138 (L): HA 4.200 4.200 4.510 -0.310 RESID 138 (L): C 178.800 178.800 176.955 1.845 RESID 138 (L): CA 57.000 57.000 56.352 0.648 RESID 138 (L): CB 41.300 41.300 41.789 -0.489 RESID 138 (L): H 7.980 7.980 7.835 0.145 RESID 139 (D): N 120.800 120.800 117.742 3.058 RESID 139 (D): HA 4.480 4.480 4.601 -0.121 RESID 139 (D): C 179.200 179.200 176.671 2.529 RESID 139 (D): CA 57.700 57.700 53.708 3.992 RESID 139 (D): CB 39.800 39.800 41.072 -1.272 RESID 139 (D): H 8.560 8.560 8.129 0.431 RESID 140 (A): N 122.100 122.100 121.771 0.329 RESID 140 (A): HA 4.190 4.190 4.134 0.056 RESID 140 (A): C 180.500 180.500 179.127 1.373 RESID 140 (A): CA 55.200 55.200 55.033 0.167 RESID 140 (A): CB 17.900 17.900 18.993 -1.093 RESID 140 (A): H 7.930 7.930 7.185 0.745 RESID 141 (L): N 119.100 119.100 115.861 3.239 RESID 141 (L): HA 4.180 4.180 4.288 -0.108 RESID 141 (L): C 178.400 178.400 177.951 0.449 RESID 141 (L): CA 56.900 56.900 56.612 0.288 RESID 141 (L): CB 42.200 42.200 41.579 0.621 RESID 141 (L): H 7.390 7.390 8.119 -0.729 RESID 142 (Q): N 117.100 117.100 115.473 1.627 RESID 142 (Q): HA 4.110 4.110 4.078 0.032 RESID 142 (Q): C 177.900 177.900 177.255 0.645 RESID 142 (Q): CA 58.600 58.600 58.152 0.448 RESID 142 (Q): CB 28.800 28.800 28.268 0.532 RESID 142 (Q): H 8.040 8.040 8.235 -0.195 RESID 143 (Q): N 115.000 115.000 116.619 -1.619 RESID 143 (Q): HA 4.150 4.150 4.329 -0.179 RESID 143 (Q): C 176.100 176.100 176.074 0.026 RESID 143 (Q): CA 57.200 57.200 56.419 0.781 RESID 143 (Q): CB 29.400 29.400 30.040 -0.639 RESID 143 (Q): H 7.480 7.480 8.118 -0.638 RESID 144 (N): N 116.000 116.000 117.011 -1.011 RESID 144 (N): HA 5.110 5.110 5.134 -0.024 RESID 144 (N): C 169.800 169.800 172.926 -3.126 RESID 144 (N): CA 51.100 51.100 50.901 0.198 RESID 144 (N): CB 39.700 39.700 40.249 -0.549 RESID 144 (N): H 7.690 7.690 8.156 -0.466 RESID 145 (P): HA 4.580 4.580 4.770 -0.190 RESID 145 (P): C 176.200 176.200 175.773 0.427 RESID 145 (P): CA 64.200 64.200 63.050 1.150 RESID 145 (P): CB 32.700 32.700 32.296 0.404 RESID 146 (Q): N 118.600 118.600 122.260 -3.660 RESID 146 (Q): HA 4.810 4.810 4.625 0.185 RESID 146 (Q): CA 53.000 53.000 52.389 0.611 RESID 146 (Q): CB 32.200 32.200 29.320 2.880 RESID 146 (Q): H 8.190 8.190 8.215 -0.025 RESID 147 (P): HA 4.410 4.410 4.603 -0.193 RESID 147 (P): C 176.200 176.200 175.739 0.461 RESID 147 (P): CA 63.700 63.700 63.072 0.628 RESID 147 (P): CB 32.300 32.300 32.498 -0.198 RESID 148 (L): N 118.100 118.100 123.137 -5.037 RESID 148 (L): HA 4.850 4.850 4.365 0.485 RESID 148 (L): C 175.000 175.000 176.813 -1.813 RESID 148 (L): CA 52.500 52.500 53.844 -1.344 RESID 148 (L): CB 46.900 46.900 43.142 3.757 RESID 148 (L): H 7.210 7.210 8.361 -1.151 RESID 149 (I): N 119.200 119.200 120.223 -1.023 RESID 149 (I): HA 4.860 4.860 4.231 0.629 RESID 149 (I): C 175.500 175.500 174.714 0.786 RESID 149 (I): CA 59.500 59.500 60.015 -0.515 RESID 149 (I): CB 40.300 40.300 36.933 3.367 RESID 149 (I): H 8.430 8.430 8.353 0.077 RESID 150 (F): N 122.900 122.900 127.548 -4.648 RESID 150 (F): HA 5.790 5.790 4.655 1.135 RESID 150 (F): C 174.900 174.900 174.583 0.317 RESID 150 (F): CA 56.100 56.100 56.296 -0.196 RESID 150 (F): CB 40.700 40.700 38.573 2.127 RESID 150 (F): H 8.870 8.870 8.761 0.109 RESID 151 (H): N 130.500 130.500 126.365 4.135 RESID 151 (H): HA 5.060 5.060 4.673 0.387 RESID 151 (H): C 174.500 174.500 174.421 0.079 RESID 151 (H): CA 56.500 56.500 54.865 1.635 RESID 151 (H): CB 32.900 32.900 30.192 2.708 RESID 151 (H): H 10.150 10.150 8.606 1.544 RESID 152 (M): N 125.100 125.100 126.802 -1.702 RESID 152 (M): HA 5.430 5.430 5.023 0.407 RESID 152 (M): C 174.000 174.000 174.990 -0.990 RESID 152 (M): CA 53.600 53.600 54.270 -0.670 RESID 152 (M): CB 37.400 37.400 34.562 2.837 RESID 152 (M): H 9.170 9.170 8.011 1.159 RESID 153 (E): N 122.400 122.400 123.156 -0.756 RESID 153 (E): HA 5.060 5.060 4.805 0.255 RESID 153 (E): C 175.200 175.200 174.948 0.252 RESID 153 (E): CA 53.900 53.900 55.491 -1.591 RESID 153 (E): CB 31.600 31.600 32.362 -0.762 RESID 153 (E): H 9.000 9.000 8.742 0.258 RESID 154 (M): N 125.100 125.100 127.499 -2.399 RESID 154 (M): HA 4.810 4.810 4.547 0.263 RESID 154 (M): C 175.900 175.900 174.932 0.968 RESID 154 (M): CA 55.000 55.000 56.839 -1.839 RESID 154 (M): CB 30.300 30.300 34.011 -3.712 RESID 154 (M): H 8.810 8.810 8.613 0.197 RESID 155 (L): N 132.100 132.100 122.891 9.209 RESID 155 (L): HA 4.530 4.530 4.777 -0.247 RESID 155 (L): C 177.700 177.700 177.259 0.441 RESID 155 (L): CA 56.800 56.800 54.889 1.911 RESID 155 (L): CB 42.100 42.100 42.933 -0.833 RESID 155 (L): H 9.290 9.290 8.128 1.162 RESID 156 (K): N 116.500 116.500 118.517 -2.017 RESID 156 (K): HA 4.670 4.670 4.823 -0.153 RESID 156 (K): C 173.200 173.200 174.332 -1.132 RESID 156 (K): CA 56.000 56.000 55.041 0.959 RESID 156 (K): CB 36.300 36.300 37.431 -1.131 RESID 156 (K): H 7.920 7.920 7.878 0.042 RESID 157 (V): N 124.800 124.800 121.087 3.713 RESID 157 (V): HA 4.700 4.700 4.725 -0.025 RESID 157 (V): C 175.500 175.500 174.074 1.426 RESID 157 (V): CA 62.500 62.500 60.989 1.510 RESID 157 (V): CB 33.600 33.600 34.254 -0.654 RESID 157 (V): H 9.230 9.230 8.352 0.878 RESID 158 (E): N 126.300 126.300 128.311 -2.011 RESID 158 (E): HA 4.760 4.760 4.622 0.138 RESID 158 (E): C 175.000 175.000 174.891 0.109 RESID 158 (E): CA 54.600 54.600 54.814 -0.214 RESID 158 (E): CB 34.000 34.000 33.794 0.206 RESID 158 (E): H 9.050 9.050 8.697 0.353 RESID 159 (S): N 120.600 120.600 119.450 1.150 RESID 159 (S): HA 4.430 4.430 4.718 -0.288 RESID 159 (S): C 171.900 171.900 172.605 -0.705 RESID 159 (S): CA 58.400 58.400 56.294 2.106 RESID 159 (S): CB 61.900 61.900 63.351 -1.451 RESID 159 (S): H 8.840 8.840 8.694 0.146 RESID 160 (P): HA 4.290 4.290 4.565 -0.275 RESID 160 (P): C 177.400 177.400 176.878 0.522 RESID 160 (P): CA 64.200 64.200 64.003 0.197 RESID 160 (P): CB 31.700 31.700 30.862 0.838 RESID 161 (G): N 110.400 110.400 114.461 -4.061 RESID 161 (G): C 175.600 175.600 175.013 0.587 RESID 161 (G): CA 45.400 45.400 45.700 -0.300 RESID 161 (G): H 8.440 8.440 8.462 -0.022 RESID 162 (T): N 108.200 108.200 118.011 -9.811 RESID 162 (T): HA 4.470 4.470 4.495 -0.025 RESID 162 (T): C 173.400 173.400 175.160 -1.760 RESID 162 (T): CA 62.400 62.400 62.268 0.132 RESID 162 (T): CB 70.300 70.300 70.420 -0.120 RESID 162 (T): H 7.600 7.600 8.088 -0.488 RESID 163 (Y): N 117.900 117.900 121.800 -3.900 RESID 163 (Y): HA 4.940 4.940 4.537 0.403 RESID 163 (Y): C 174.300 174.300 175.505 -1.205 RESID 163 (Y): CA 54.700 54.700 56.821 -2.120 RESID 163 (Y): CB 40.300 40.300 38.450 1.850 RESID 163 (Y): H 7.070 7.070 7.768 -0.698 RESID 164 (Q): N 121.900 121.900 124.403 -2.503 RESID 164 (Q): HA 4.260 4.260 4.075 0.185 RESID 164 (Q): C 175.500 175.500 174.331 1.169 RESID 164 (Q): CA 55.700 55.700 56.258 -0.558 RESID 164 (Q): CB 29.500 29.500 28.127 1.373 RESID 164 (Q): H 8.720 8.720 8.907 -0.187 RESID 165 (Q): N 125.000 125.000 122.334 2.666 RESID 165 (Q): HA 4.390 4.390 4.468 -0.078 RESID 165 (Q): C 174.600 174.600 174.401 0.199 RESID 165 (Q): CA 55.900 55.900 55.481 0.419 RESID 165 (Q): CB 30.200 30.200 29.577 0.623 RESID 165 (Q): H 8.640 8.640 8.212 0.428 N HA C CA CB H RESID 3 (D): ----- -0.190 0.075 0.184 -0.847 ----- RESID 4 (I): 0.293 -0.216 -0.251 1.826 0.690 -0.192 RESID 5 (I): -1.372 0.038 1.079 -0.037 -0.307 -0.098 RESID 6 (A): 3.162 -0.032 0.679 -0.091 0.546 -0.225 RESID 7 (R): 1.685 -0.048 2.167 0.871 0.226 0.394 RESID 8 (L): 1.239 -0.139 0.103 1.689 -0.966 0.129 RESID 9 (R): 0.543 -0.218 2.731 1.118 0.182 0.001 RESID 10 (E): 1.215 -0.144 0.095 1.429 0.778 -0.064 RESID 11 (D): -1.455 0.660 0.182 -1.044 1.679 -0.052 RESID 12 (G): 0.550 ----- -0.757 2.226 ----- 0.281 RESID 13 (I): -0.286 0.815 1.066 -0.606 2.270 0.362 RESID 14 (Q): 4.247 0.006 1.030 -0.722 -3.054 1.024 RESID 15 (K): 4.430 1.465 -1.076 0.625 1.795 0.463 RESID 16 (R): 4.742 0.044 1.035 -0.638 0.399 0.622 RESID 17 (V): 1.949 -0.462 0.297 2.674 -1.575 0.578 RESID 18 (I): 2.830 -0.098 -0.491 -1.377 -0.540 0.221 RESID 19 (Q): 1.636 0.009 -0.304 0.304 3.398 0.542 RESID 20 (E): 0.163 -0.061 1.100 0.439 0.324 -0.000 RESID 21 (G): -3.525 ----- -2.366 -1.264 ----- 1.402 RESID 22 (R): -3.552 0.191 -0.065 -1.171 1.425 0.646 RESID 23 (G): -5.291 ----- 0.872 -0.234 ----- -0.025 RESID 24 (E): -0.444 -0.005 2.028 -0.024 -1.200 0.158 RESID 25 (L): 2.978 -0.369 -0.760 0.722 -0.302 0.392 RESID 26 (P): ----- -0.355 -2.983 0.260 -1.460 ----- RESID 27 (D): -0.668 -0.009 -0.057 -2.296 -1.030 0.036 RESID 28 (F): 2.118 -0.104 0.725 1.431 1.411 -0.041 RESID 29 (Q): -0.568 -0.248 1.332 1.143 -0.510 0.621 RESID 30 (D): 2.753 -0.290 0.308 0.778 0.189 0.309 RESID 31 (G): -2.489 ----- 2.546 0.305 ----- 0.052 RESID 32 (T): 7.690 0.042 -0.622 3.550 -1.396 1.254 RESID 33 (K): -1.328 0.482 0.002 0.217 1.718 0.723 RESID 34 (A): 3.093 0.572 -0.780 -0.355 1.428 1.071 RESID 35 (T): -2.766 0.498 0.210 -0.489 0.370 0.779 RESID 36 (F): -1.143 0.381 0.267 -0.408 0.388 0.898 RESID 37 (H): 0.310 0.304 0.959 -0.638 1.115 -0.153 RESID 38 (Y): 1.015 1.064 0.676 -0.327 2.786 0.877 RESID 39 (R): -4.549 0.695 0.056 0.118 1.397 1.005 RESID 40 (T): 3.706 0.480 -0.117 0.559 1.175 1.130 RESID 41 (L): 6.185 0.129 1.712 0.545 -0.774 1.364 RESID 42 (H): -1.391 -0.267 -1.201 -0.839 0.974 -0.520 RESID 43 (S): -8.114 0.063 -0.447 -3.556 -0.144 -0.280 RESID 44 (D): 2.732 -0.228 0.434 -1.074 -2.198 -0.512 RESID 45 (D): -1.984 -0.066 0.700 -0.511 -0.924 -0.536 RESID 46 (E): 0.125 -0.220 -0.179 1.199 -0.883 -0.001 RESID 47 (G): 1.090 ----- 0.170 1.167 ----- -0.507 RESID 48 (T): 3.598 -0.467 0.689 3.728 -1.470 1.065 RESID 49 (V): -0.411 0.112 0.894 0.592 0.279 0.054 RESID 50 (L): 1.924 -0.156 -1.036 0.828 1.392 0.845 RESID 51 (D): -4.766 0.271 0.748 0.743 3.245 -0.461 RESID 52 (D): -1.043 0.382 2.275 -0.365 -0.142 0.063 RESID 53 (S): 4.583 -0.108 1.583 2.417 -3.459 0.871 RESID 54 (R): 2.671 -0.099 1.875 1.988 0.633 0.433 RESID 55 (A): 0.075 -0.006 0.201 0.175 -0.272 -0.713 RESID 56 (R): -1.686 0.111 -0.035 1.526 0.247 -0.086 RESID 57 (G): -0.031 ----- -1.127 0.526 ----- 0.056 RESID 58 (K): -0.590 -0.029 -1.722 1.030 0.791 -0.347 RESID 59 (P): ----- -0.249 -0.791 0.420 -0.757 ----- RESID 60 (M): 0.965 -0.344 -1.939 -0.392 -1.587 0.186 RESID 61 (E): 0.273 0.544 0.014 -1.892 1.122 -0.797 RESID 62 (L): -2.327 0.144 -0.516 0.981 2.345 0.577 RESID 63 (I): 0.108 0.436 0.237 -0.099 -1.123 0.322 RESID 64 (I): 1.357 -0.361 1.412 0.741 -0.712 0.601 RESID 65 (G): 0.749 ----- 1.757 -0.676 ----- 0.626 RESID 66 (K): 0.915 0.111 0.274 -1.516 -1.763 -0.198 RESID 67 (K): -0.894 -0.401 -0.277 -0.792 -4.542 0.991 RESID 68 (F): 0.389 -0.043 0.901 1.169 0.165 0.148 RESID 69 (K): -2.288 -0.646 -2.397 1.248 0.228 -1.173 RESID 70 (L): -6.616 0.011 ----- -1.499 -0.343 -2.205 RESID 71 (P): ----- -0.128 1.262 1.644 0.057 ----- RESID 72 (V): -3.440 0.207 -0.291 -1.208 -0.496 0.688 RESID 73 (W): 0.701 -0.006 -0.710 -1.150 0.016 -0.047 RESID 74 (E): 0.397 -0.476 -1.802 1.650 -0.056 -0.930 RESID 75 (T): -1.528 -0.339 ----- -0.862 0.155 -0.075 RESID 76 (I): -5.909 ----- ----- ----- ----- 0.220 RESID 77 (V): 6.311 -0.666 -1.336 2.522 -0.123 0.292 RESID 78 (C): -8.426 -0.842 -2.627 -1.154 -1.117 -1.213 RESID 79 (T): -4.198 0.347 -0.281 -2.112 2.076 -0.386 RESID 80 (M): 1.400 -0.169 -1.839 1.809 1.193 0.291 RESID 81 (R): -5.501 -0.266 1.484 0.982 1.436 -1.081 RESID 82 (E): -1.045 -0.678 -0.449 2.228 0.632 -0.186 RESID 83 (G): -0.791 ----- -0.132 0.515 ----- -0.271 RESID 84 (E): 1.885 -0.627 0.515 1.016 1.721 0.057 RESID 85 (I): -1.906 0.581 1.672 0.121 0.041 0.382 RESID 86 (A): -1.105 0.083 -0.996 0.072 1.399 0.690 RESID 87 (Q): -7.873 0.758 0.670 -0.571 0.366 0.651 RESID 88 (F): 0.367 0.298 1.058 -1.145 1.032 1.100 RESID 89 (L): 12.702 -0.701 0.022 1.533 -0.718 0.309 RESID 90 (C): 7.696 0.311 -1.433 1.229 -0.411 0.954 RESID 91 (D): -3.760 -0.209 -2.001 -0.220 0.188 -0.340 RESID 92 (I): -3.164 -0.273 0.755 1.885 1.221 -0.215 RESID 93 (K): -2.503 0.190 -0.467 -0.012 -1.091 0.762 RESID 94 (H): -0.125 0.105 1.470 -0.205 1.705 0.101 RESID 95 (V): -8.822 0.486 0.448 -2.157 2.064 0.395 RESID 96 (V): 2.317 0.069 0.553 -0.002 0.015 -0.575 RESID 97 (L): 1.954 -0.062 -0.293 -0.426 0.769 0.828 RESID 98 (Y): -3.583 -0.453 -2.325 1.752 0.976 0.686 RESID 99 (P): ----- -0.270 0.250 2.603 0.012 ----- RESID 100 (L): -0.751 -0.375 1.231 1.440 0.242 0.014 RESID 101 (V): 1.179 -0.388 0.599 1.600 0.685 -0.215 RESID 102 (A): 0.928 -0.138 1.055 -0.195 -0.036 1.404 RESID 103 (K): 2.695 -0.779 1.542 3.688 0.619 -0.313 RESID 104 (S): 0.396 -0.256 1.158 1.855 -2.095 -0.747 RESID 105 (L): -0.294 0.139 2.017 -0.201 -0.239 -0.296 RESID 106 (R): -0.962 -0.189 0.389 0.773 0.611 0.327 RESID 107 (N): 1.538 0.008 -1.396 -1.499 -0.237 -0.726 RESID 108 (I): -0.389 0.193 -1.152 0.555 2.331 -0.095 RESID 109 (A): 4.048 0.288 -1.519 -1.257 1.197 0.332 RESID 110 (V): -2.172 0.426 0.083 -2.112 0.104 0.502 RESID 111 (G): 5.335 ----- 0.702 0.446 ----- 0.664 RESID 112 (K): 0.909 0.430 0.820 -0.614 1.177 0.184 RESID 113 (D): 1.845 0.263 -0.809 -1.513 0.482 0.353 RESID 114 (P): ----- 0.141 0.181 -0.928 -0.239 ----- RESID 115 (L): 1.412 0.066 0.054 -1.685 -0.229 0.400 RESID 116 (E): 1.172 -0.200 0.917 1.576 1.961 -0.245 RESID 117 (G): -2.696 ----- 0.787 0.658 ----- 0.396 RESID 118 (Q): -0.610 -0.215 ----- 1.639 -0.742 -0.337 RESID 120 (H): ----- -0.368 ----- 4.100 -2.729 ----- RESID 121 (C): ----- ----- 2.182 ----- ----- ----- RESID 122 (C): 0.245 0.359 ----- -8.290 17.030 -0.445 RESID 123 (G): ----- ----- 0.834 0.293 ----- ----- RESID 124 (V): 0.852 -0.194 1.888 0.796 0.195 0.114 RESID 125 (A): -2.268 -0.030 1.151 0.890 -1.177 0.537 RESID 126 (Q): -1.407 0.332 ----- -0.353 0.849 -0.308 RESID 128 (R): ----- -0.328 0.654 0.409 0.039 ----- RESID 129 (E): -0.884 0.060 ----- 0.073 0.313 -0.296 RESID 130 (H): ----- -0.187 ----- 0.938 -0.084 ----- RESID 131 (S): ----- 0.027 ----- 0.355 -1.873 ----- RESID 132 (S): ----- -0.069 1.587 0.183 -0.100 ----- RESID 133 (L): 6.476 0.179 2.859 0.306 0.351 1.356 RESID 134 (G): -1.563 ----- 0.137 0.373 ----- 1.053 RESID 135 (H): -4.861 -0.126 ----- -0.646 1.543 -0.797 RESID 136 (A): ----- -0.057 2.828 2.384 -1.318 ----- RESID 137 (D): -0.135 -0.179 0.950 -0.865 -2.862 0.397 RESID 138 (L): 7.933 -0.310 1.845 0.648 -0.489 0.145 RESID 139 (D): 3.058 -0.121 2.529 3.992 -1.272 0.431 RESID 140 (A): 0.329 0.056 1.373 0.167 -1.093 0.745 RESID 141 (L): 3.239 -0.108 0.449 0.288 0.621 -0.729 RESID 142 (Q): 1.627 0.032 0.645 0.448 0.532 -0.195 RESID 143 (Q): -1.619 -0.179 0.026 0.781 -0.639 -0.638 RESID 144 (N): -1.011 -0.024 -3.126 0.198 -0.549 -0.466 RESID 145 (P): ----- -0.190 0.427 1.150 0.404 ----- RESID 146 (Q): -3.660 0.185 ----- 0.611 2.880 -0.025 RESID 147 (P): ----- -0.193 0.461 0.628 -0.198 ----- RESID 148 (L): -5.037 0.485 -1.813 -1.344 3.757 -1.151 RESID 149 (I): -1.023 0.629 0.786 -0.515 3.367 0.077 RESID 150 (F): -4.648 1.135 0.317 -0.196 2.127 0.109 RESID 151 (H): 4.135 0.387 0.079 1.635 2.708 1.544 RESID 152 (M): -1.702 0.407 -0.990 -0.670 2.837 1.159 RESID 153 (E): -0.756 0.255 0.252 -1.591 -0.762 0.258 RESID 154 (M): -2.399 0.263 0.968 -1.839 -3.712 0.197 RESID 155 (L): 9.209 -0.247 0.441 1.911 -0.833 1.162 RESID 156 (K): -2.017 -0.153 -1.132 0.959 -1.131 0.042 RESID 157 (V): 3.713 -0.025 1.426 1.510 -0.654 0.878 RESID 158 (E): -2.011 0.138 0.109 -0.214 0.206 0.353 RESID 159 (S): 1.150 -0.288 -0.705 2.106 -1.451 0.146 RESID 160 (P): ----- -0.275 0.522 0.197 0.838 ----- RESID 161 (G): -4.061 ----- 0.587 -0.300 ----- -0.022 RESID 162 (T): -9.811 -0.025 -1.760 0.132 -0.120 -0.488 RESID 163 (Y): -3.900 0.403 -1.205 -2.120 1.850 -0.698 RESID 164 (Q): -2.503 0.185 1.169 -0.558 1.373 -0.187 RESID 165 (Q): 2.666 -0.078 0.199 0.419 0.623 0.428 DATA CS_STAT_INFO N RMS: 3.493 ppm Count: 144 Average Difference: 0.059 +/- 3.504 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 173 Average Difference: -0.045 +/- 0.369 ppm DATA CS_STAT_INFO C RMS: 1.221 ppm Count: 149 Average Difference: -0.228 +/- 1.203 ppm DATA CS_STAT_INFO CA RMS: 1.500 ppm Count: 160 Average Difference: -0.254 +/- 1.483 ppm DATA CS_STAT_INFO CB RMS: 2.005 ppm Count: 147 Average Difference: -0.309 +/- 1.988 ppm DATA CS_STAT_INFO HN RMS: 0.641 ppm Count: 144 Average Difference: -0.169 +/- 0.620 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 3.970 3.970 4.152 -0.182 RESID 2 (A): CA 51.900 51.900 53.826 -1.926 RESID 2 (A): CB 20.300 20.300 18.346 1.954 RESID 3 (D): HA 4.730 4.730 4.651 0.079 RESID 3 (D): C 176.300 176.300 176.410 -0.110 RESID 3 (D): CA 53.600 53.600 54.508 -0.908 RESID 3 (D): CB 41.500 41.500 40.937 0.563 RESID 4 (I): N 123.600 123.600 124.839 -1.239 RESID 4 (I): HA 3.840 3.840 3.890 -0.050 RESID 4 (I): C 176.900 176.900 177.713 -0.813 RESID 4 (I): CA 63.800 63.800 63.690 0.110 RESID 4 (I): CB 38.500 38.500 38.321 0.179 RESID 4 (I): H 8.430 8.430 8.691 -0.261 RESID 5 (I): N 120.000 120.000 121.169 -1.169 RESID 5 (I): HA 3.740 3.740 3.638 0.102 RESID 5 (I): C 179.400 179.400 178.153 1.247 RESID 5 (I): CA 64.200 64.200 64.318 -0.118 RESID 5 (I): CB 35.800 35.800 35.758 0.042 RESID 5 (I): H 7.840 7.840 7.962 -0.122 RESID 6 (A): N 124.500 124.500 121.256 3.244 RESID 6 (A): HA 4.100 4.100 4.085 0.015 RESID 6 (A): C 180.000 180.000 179.490 0.510 RESID 6 (A): CA 55.100 55.100 55.134 -0.034 RESID 6 (A): CB 18.500 18.500 17.838 0.662 RESID 6 (A): H 8.040 8.040 8.277 -0.237 RESID 7 (R): N 119.200 119.200 117.660 1.540 RESID 7 (R): HA 4.090 4.090 4.111 -0.021 RESID 7 (R): C 179.800 179.800 177.894 1.906 RESID 7 (R): CA 59.200 59.200 58.301 0.899 RESID 7 (R): CB 30.000 30.000 29.811 0.189 RESID 7 (R): H 8.080 8.080 7.448 0.632 RESID 8 (L): N 120.100 120.100 118.896 1.204 RESID 8 (L): HA 4.100 4.100 4.106 -0.006 RESID 8 (L): C 179.400 179.400 179.299 0.101 RESID 8 (L): CA 58.100 58.100 57.118 0.982 RESID 8 (L): CB 41.000 41.000 41.864 -0.864 RESID 8 (L): H 8.220 8.220 7.818 0.402 RESID 9 (R): N 120.700 120.700 119.315 1.385 RESID 9 (R): HA 4.010 4.010 4.145 -0.135 RESID 9 (R): C 180.800 180.800 178.781 2.019 RESID 9 (R): CA 59.800 59.800 59.024 0.776 RESID 9 (R): CB 29.800 29.800 29.866 -0.066 RESID 9 (R): H 8.010 8.010 7.673 0.337 RESID 10 (E): N 119.700 119.700 118.024 1.676 RESID 10 (E): HA 4.150 4.150 4.237 -0.088 RESID 10 (E): C 176.900 176.900 176.956 -0.056 RESID 10 (E): CA 58.700 58.700 57.687 1.013 RESID 10 (E): CB 29.400 29.400 28.725 0.675 RESID 10 (E): H 7.970 7.970 7.814 0.156 RESID 11 (D): N 117.800 117.800 118.949 -1.149 RESID 11 (D): HA 5.210 5.210 4.573 0.637 RESID 11 (D): C 177.000 177.000 176.846 0.154 RESID 11 (D): CA 53.300 53.300 54.166 -0.866 RESID 11 (D): CB 42.700 42.700 41.057 1.643 RESID 11 (D): H 7.630 7.630 7.640 -0.010 RESID 12 (G): N 107.600 107.600 107.571 0.029 RESID 12 (G): C 173.800 173.800 174.629 -0.829 RESID 12 (G): CA 47.600 47.600 45.285 2.315 RESID 12 (G): H 8.010 8.010 7.647 0.363 RESID 13 (I): N 120.200 120.200 118.928 1.272 RESID 13 (I): HA 4.880 4.880 4.079 0.801 RESID 13 (I): C 175.000 175.000 173.834 1.166 RESID 13 (I): CA 60.400 60.400 60.868 -0.468 RESID 13 (I): CB 40.900 40.900 38.620 2.280 RESID 13 (I): H 8.000 8.000 7.700 0.300 RESID 14 (Q): N 126.100 126.100 121.024 5.076 RESID 14 (Q): HA 4.570 4.570 4.609 -0.039 RESID 14 (Q): C 174.900 174.900 173.738 1.162 RESID 14 (Q): CA 54.100 54.100 54.627 -0.527 RESID 14 (Q): CB 29.700 29.700 32.065 -2.365 RESID 14 (Q): H 9.130 9.130 8.037 1.093 RESID 15 (K): N 127.900 127.900 125.483 2.417 RESID 15 (K): HA 4.690 4.690 3.137 1.553 RESID 15 (K): C 174.600 174.600 175.281 -0.681 RESID 15 (K): CA 55.500 55.500 55.620 -0.120 RESID 15 (K): CB 34.900 34.900 32.484 2.416 RESID 15 (K): H 8.670 8.670 8.218 0.452 RESID 16 (R): N 128.000 128.000 124.729 3.271 RESID 16 (R): HA 4.470 4.470 4.317 0.153 RESID 16 (R): C 174.900 174.900 173.900 1.000 RESID 16 (R): CA 55.000 55.000 55.158 -0.158 RESID 16 (R): CB 33.300 33.300 33.080 0.220 RESID 16 (R): H 8.800 8.800 7.961 0.839 RESID 17 (V): N 127.300 127.300 125.379 1.921 RESID 17 (V): HA 3.640 3.640 4.010 -0.370 RESID 17 (V): C 175.400 175.400 175.493 -0.093 RESID 17 (V): CA 64.700 64.700 61.763 2.937 RESID 17 (V): CB 31.600 31.600 33.169 -1.569 RESID 17 (V): H 9.080 9.080 8.357 0.723 RESID 18 (I): N 131.000 131.000 127.524 3.476 RESID 18 (I): HA 3.990 3.990 3.996 -0.006 RESID 18 (I): C 175.800 175.800 176.319 -0.519 RESID 18 (I): CA 61.900 61.900 63.417 -1.517 RESID 18 (I): CB 38.300 38.300 38.579 -0.279 RESID 18 (I): H 8.860 8.860 8.644 0.216 RESID 19 (Q): N 120.600 120.600 118.881 1.719 RESID 19 (Q): HA 4.570 4.570 4.549 0.021 RESID 19 (Q): C 174.200 174.200 174.501 -0.301 RESID 19 (Q): CA 54.700 54.700 54.407 0.293 RESID 19 (Q): CB 33.400 33.400 30.187 3.213 RESID 19 (Q): H 8.260 8.260 7.698 0.562 RESID 20 (E): N 126.600 126.600 125.730 0.870 RESID 20 (E): HA 4.150 4.150 4.137 0.013 RESID 20 (E): C 177.800 177.800 176.627 1.173 RESID 20 (E): CA 57.100 57.100 57.007 0.093 RESID 20 (E): CB 30.100 30.100 30.107 -0.007 RESID 20 (E): H 8.880 8.880 8.842 0.038 RESID 21 (G): N 109.100 109.100 113.156 -4.056 RESID 21 (G): C 171.600 171.600 173.875 -2.275 RESID 21 (G): CA 43.600 43.600 44.925 -1.325 RESID 21 (G): H 9.540 9.540 8.036 1.504 RESID 22 (R): N 117.200 117.200 120.344 -3.144 RESID 22 (R): HA 4.690 4.690 4.571 0.119 RESID 22 (R): C 176.200 176.200 175.630 0.570 RESID 22 (R): CA 54.400 54.400 55.313 -0.913 RESID 22 (R): CB 33.200 33.200 32.779 0.421 RESID 22 (R): H 8.500 8.500 7.908 0.592 RESID 23 (G): N 108.200 108.200 110.882 -2.682 RESID 23 (G): C 174.100 174.100 173.520 0.580 RESID 23 (G): CA 45.100 45.100 44.797 0.303 RESID 23 (G): H 8.600 8.600 8.438 0.162 RESID 24 (E): N 120.000 120.000 121.295 -1.295 RESID 24 (E): HA 4.420 4.420 4.592 -0.172 RESID 24 (E): C 177.000 177.000 175.449 1.551 RESID 24 (E): CA 54.800 54.800 55.008 -0.208 RESID 24 (E): CB 30.900 30.900 31.105 -0.205 RESID 24 (E): H 8.510 8.510 8.379 0.131 RESID 25 (L): N 126.400 126.400 124.693 1.707 RESID 25 (L): HA 4.300 4.300 4.775 -0.475 RESID 25 (L): C 175.000 175.000 175.721 -0.721 RESID 25 (L): CA 54.100 54.100 52.831 1.268 RESID 25 (L): CB 42.200 42.200 42.902 -0.702 RESID 25 (L): H 8.830 8.830 8.557 0.273 RESID 26 (P): HA 4.210 4.210 4.590 -0.380 RESID 26 (P): C 173.800 173.800 176.697 -2.897 RESID 26 (P): CA 62.400 62.400 62.166 0.234 RESID 26 (P): CB 31.300 31.300 32.428 -1.128 RESID 27 (D): N 118.700 118.700 118.702 -0.002 RESID 27 (D): HA 4.520 4.520 4.483 0.037 RESID 27 (D): C 176.800 176.800 176.798 0.002 RESID 27 (D): CA 54.000 54.000 56.110 -2.110 RESID 27 (D): CB 40.300 40.300 40.792 -0.492 RESID 27 (D): H 8.240 8.240 8.432 -0.192 RESID 28 (F): N 119.300 119.300 115.706 3.594 RESID 28 (F): HA 4.010 4.010 4.129 -0.119 RESID 28 (F): C 174.800 174.800 173.510 1.290 RESID 28 (F): CA 60.100 60.100 59.226 0.874 RESID 28 (F): CB 38.300 38.300 36.705 1.595 RESID 28 (F): H 8.030 8.030 7.682 0.348 RESID 29 (Q): N 117.700 117.700 117.240 0.460 RESID 29 (Q): HA 4.420 4.420 4.513 -0.093 RESID 29 (Q): C 176.000 176.000 174.430 1.570 RESID 29 (Q): CA 55.000 55.000 54.786 0.214 RESID 29 (Q): CB 31.200 31.200 30.862 0.338 RESID 29 (Q): H 8.220 8.220 7.753 0.467 RESID 30 (D): N 123.300 123.300 123.255 0.045 RESID 30 (D): HA 4.180 4.180 4.592 -0.412 RESID 30 (D): C 177.000 177.000 175.852 1.148 RESID 30 (D): CA 56.600 56.600 55.338 1.262 RESID 30 (D): CB 40.100 40.100 39.733 0.367 RESID 30 (D): H 8.850 8.850 8.785 0.065 RESID 31 (G): N 110.900 110.900 106.991 3.909 RESID 31 (G): C 175.500 175.500 172.607 2.893 RESID 31 (G): CA 45.100 45.100 45.172 -0.072 RESID 31 (G): H 8.950 8.950 7.962 0.988 RESID 32 (T): N 123.400 123.400 117.042 6.358 RESID 32 (T): HA 4.430 4.430 4.686 -0.256 RESID 32 (T): C 172.100 172.100 172.387 -0.287 RESID 32 (T): CA 65.600 65.600 62.378 3.222 RESID 32 (T): CB 69.400 69.400 72.856 -3.456 RESID 32 (T): H 8.600 8.600 7.638 0.962 RESID 33 (K): N 127.800 127.800 128.363 -0.563 RESID 33 (K): HA 5.040 5.040 4.335 0.705 RESID 33 (K): C 175.000 175.000 174.838 0.162 RESID 33 (K): CA 55.000 55.000 54.685 0.315 RESID 33 (K): CB 34.600 34.600 32.673 1.927 RESID 33 (K): H 9.140 9.140 8.133 1.007 RESID 34 (A): N 134.600 134.600 131.460 3.140 RESID 34 (A): HA 5.330 5.330 4.770 0.560 RESID 34 (A): C 175.100 175.100 175.961 -0.861 RESID 34 (A): CA 50.500 50.500 50.794 -0.294 RESID 34 (A): CB 21.700 21.700 20.265 1.435 RESID 34 (A): H 9.570 9.570 8.610 0.960 RESID 35 (T): N 120.100 120.100 123.066 -2.966 RESID 35 (T): HA 5.370 5.370 4.908 0.462 RESID 35 (T): C 173.800 173.800 173.575 0.225 RESID 35 (T): CA 61.900 61.900 61.856 0.044 RESID 35 (T): CB 69.700 69.700 69.430 0.270 RESID 35 (T): H 9.090 9.090 8.476 0.614 RESID 36 (F): N 122.200 122.200 123.560 -1.360 RESID 36 (F): HA 5.460 5.460 5.041 0.419 RESID 36 (F): C 173.200 173.200 173.014 0.186 RESID 36 (F): CA 55.500 55.500 55.866 -0.366 RESID 36 (F): CB 41.600 41.600 40.860 0.740 RESID 36 (F): H 8.810 8.810 8.000 0.810 RESID 37 (H): N 118.700 118.700 117.745 0.955 RESID 37 (H): HA 5.310 5.310 4.963 0.347 RESID 37 (H): C 175.600 175.600 174.522 1.078 RESID 37 (H): CA 55.300 55.300 55.615 -0.315 RESID 37 (H): CB 34.400 34.400 33.395 1.005 RESID 37 (H): H 8.740 8.740 8.834 -0.094 RESID 38 (Y): N 118.000 118.000 116.935 1.065 RESID 38 (Y): HA 6.240 6.240 5.272 0.968 RESID 38 (Y): C 174.000 174.000 173.388 0.612 RESID 38 (Y): CA 55.700 55.700 55.963 -0.263 RESID 38 (Y): CB 44.300 44.300 41.370 2.930 RESID 38 (Y): H 9.530 9.530 8.770 0.760 RESID 39 (R): N 120.600 120.600 125.314 -4.714 RESID 39 (R): HA 5.360 5.360 4.677 0.683 RESID 39 (R): C 175.200 175.200 175.171 0.029 RESID 39 (R): CA 55.100 55.100 55.009 0.091 RESID 39 (R): CB 34.700 34.700 33.241 1.459 RESID 39 (R): H 9.340 9.340 8.326 1.014 RESID 40 (T): N 123.200 123.200 119.560 3.640 RESID 40 (T): HA 5.480 5.480 5.008 0.472 RESID 40 (T): C 173.600 173.600 173.767 -0.167 RESID 40 (T): CA 61.300 61.300 60.767 0.533 RESID 40 (T): CB 70.100 70.100 68.857 1.243 RESID 40 (T): H 9.220 9.220 8.095 1.125 RESID 41 (L): N 128.300 128.300 122.251 6.049 RESID 41 (L): HA 5.280 5.280 5.172 0.108 RESID 41 (L): C 176.700 176.700 174.976 1.724 RESID 41 (L): CA 53.700 53.700 52.974 0.726 RESID 41 (L): CB 44.800 44.800 45.600 -0.800 RESID 41 (L): H 9.770 9.770 8.456 1.314 RESID 42 (H): N 118.700 118.700 118.549 0.151 RESID 42 (H): HA 4.420 4.420 4.687 -0.267 RESID 42 (H): C 175.700 175.700 176.510 -0.810 RESID 42 (H): CA 57.600 57.600 58.490 -0.890 RESID 42 (H): CB 31.500 31.500 30.724 0.776 RESID 42 (H): H 8.230 8.230 8.738 -0.508 RESID 43 (S): N 115.100 115.100 121.936 -6.836 RESID 43 (S): HA 4.370 4.370 4.314 0.056 RESID 43 (S): C 174.800 174.800 175.368 -0.568 RESID 43 (S): CA 57.900 57.900 62.002 -4.102 RESID 43 (S): CB 63.300 63.300 63.647 -0.347 RESID 43 (S): H 8.740 8.740 9.058 -0.318 RESID 44 (D): N 120.800 120.800 117.072 3.728 RESID 44 (D): HA 4.610 4.610 4.782 -0.172 RESID 44 (D): C 176.200 176.200 176.370 -0.170 RESID 44 (D): CA 53.100 53.100 54.388 -1.288 RESID 44 (D): CB 40.900 40.900 41.562 -0.662 RESID 44 (D): H 8.020 8.020 8.605 -0.585 RESID 45 (D): N 118.700 118.700 120.247 -1.547 RESID 45 (D): HA 4.360 4.360 4.394 -0.034 RESID 45 (D): C 177.400 177.400 177.048 0.352 RESID 45 (D): CA 56.300 56.300 56.435 -0.135 RESID 45 (D): CB 40.500 40.500 41.380 -0.880 RESID 45 (D): H 8.140 8.140 8.585 -0.445 RESID 46 (E): N 118.700 118.700 118.406 0.294 RESID 46 (E): HA 4.120 4.120 4.316 -0.196 RESID 46 (E): C 177.300 177.300 177.019 0.281 RESID 46 (E): CA 57.800 57.800 56.876 0.924 RESID 46 (E): CB 29.700 29.700 30.224 -0.524 RESID 46 (E): H 8.290 8.290 8.208 0.082 RESID 47 (G): N 109.200 109.200 107.574 1.626 RESID 47 (G): C 174.700 174.700 174.622 0.078 RESID 47 (G): CA 46.800 46.800 45.690 1.110 RESID 47 (G): H 8.000 8.000 8.471 -0.471 RESID 48 (T): N 117.500 117.500 114.300 3.200 RESID 48 (T): HA 3.940 3.940 4.384 -0.444 RESID 48 (T): C 174.500 174.500 174.052 0.448 RESID 48 (T): CA 64.200 64.200 61.710 2.490 RESID 48 (T): CB 68.800 68.800 70.446 -1.646 RESID 48 (T): H 8.730 8.730 7.738 0.992 RESID 49 (V): N 127.100 127.100 128.115 -1.015 RESID 49 (V): HA 4.180 4.180 4.106 0.074 RESID 49 (V): C 176.800 176.800 176.199 0.601 RESID 49 (V): CA 63.000 63.000 61.965 1.035 RESID 49 (V): CB 32.700 32.700 32.255 0.445 RESID 49 (V): H 8.560 8.560 8.550 0.010 RESID 50 (L): N 129.000 129.000 126.530 2.470 RESID 50 (L): HA 4.390 4.390 4.566 -0.176 RESID 50 (L): C 175.700 175.700 176.892 -1.192 RESID 50 (L): CA 57.000 57.000 56.102 0.898 RESID 50 (L): CB 44.200 44.200 42.851 1.349 RESID 50 (L): H 9.270 9.270 8.341 0.929 RESID 51 (D): N 113.700 113.700 119.906 -6.206 RESID 51 (D): HA 5.090 5.090 4.857 0.233 RESID 51 (D): C 174.300 174.300 173.675 0.625 RESID 51 (D): CA 54.500 54.500 53.580 0.920 RESID 51 (D): CB 48.400 48.400 44.352 4.048 RESID 51 (D): H 7.360 7.360 7.906 -0.546 RESID 52 (D): N 120.000 120.000 119.550 0.450 RESID 52 (D): HA 5.160 5.160 4.658 0.502 RESID 52 (D): C 177.000 177.000 174.331 2.669 RESID 52 (D): CA 53.300 53.300 52.815 0.485 RESID 52 (D): CB 43.400 43.400 43.775 -0.375 RESID 52 (D): H 8.330 8.330 8.155 0.175 RESID 53 (S): N 123.900 123.900 117.886 6.014 RESID 53 (S): HA 4.430 4.430 4.602 -0.172 RESID 53 (S): C 177.300 177.300 175.968 1.332 RESID 53 (S): CA 62.700 62.700 59.446 3.254 RESID 53 (S): CB 61.200 61.200 65.139 -3.939 RESID 53 (S): H 8.930 8.930 8.398 0.532 RESID 54 (R): N 123.800 123.800 121.829 1.971 RESID 54 (R): HA 3.550 3.550 3.662 -0.112 RESID 54 (R): C 179.500 179.500 177.863 1.637 RESID 54 (R): CA 59.700 59.700 57.666 2.034 RESID 54 (R): CB 29.100 29.100 28.480 0.620 RESID 54 (R): H 8.430 8.430 7.891 0.539 RESID 55 (A): N 121.900 121.900 122.117 -0.217 RESID 55 (A): HA 4.100 4.100 4.108 -0.008 RESID 55 (A): C 179.100 179.100 178.898 0.202 RESID 55 (A): CA 54.400 54.400 54.125 0.275 RESID 55 (A): CB 18.000 18.000 18.100 -0.100 RESID 55 (A): H 7.460 7.460 8.244 -0.784 RESID 56 (R): N 115.000 115.000 117.584 -2.584 RESID 56 (R): HA 4.430 4.430 4.247 0.183 RESID 56 (R): C 177.300 177.300 177.314 -0.014 RESID 56 (R): CA 56.700 56.700 55.827 0.873 RESID 56 (R): CB 30.900 30.900 30.173 0.727 RESID 56 (R): H 7.490 7.490 7.718 -0.228 RESID 57 (G): N 106.700 106.700 108.415 -1.715 RESID 57 (G): C 173.600 173.600 173.838 -0.238 RESID 57 (G): CA 46.000 46.000 45.314 0.686 RESID 57 (G): H 7.750 7.750 7.768 -0.018 RESID 58 (K): N 120.200 120.200 118.699 1.501 RESID 58 (K): HA 4.850 4.850 4.875 -0.025 RESID 58 (K): C 172.900 172.900 173.630 -0.730 RESID 58 (K): CA 53.800 53.800 52.957 0.843 RESID 58 (K): CB 34.400 34.400 33.383 1.017 RESID 58 (K): H 7.580 7.580 7.918 -0.338 RESID 59 (P): HA 4.050 4.050 4.346 -0.296 RESID 59 (P): C 175.700 175.700 176.373 -0.673 RESID 59 (P): CA 62.400 62.400 61.862 0.538 RESID 59 (P): CB 31.400 31.400 32.306 -0.906 RESID 60 (M): N 121.300 121.300 118.713 2.587 RESID 60 (M): HA 4.350 4.350 4.695 -0.345 RESID 60 (M): C 173.400 173.400 174.790 -1.390 RESID 60 (M): CA 53.600 53.600 54.219 -0.619 RESID 60 (M): CB 31.900 31.900 33.494 -1.594 RESID 60 (M): H 8.300 8.300 8.242 0.058 RESID 61 (E): N 119.700 119.700 118.304 1.396 RESID 61 (E): HA 5.190 5.190 4.572 0.618 RESID 61 (E): C 175.200 175.200 175.096 0.104 RESID 61 (E): CA 54.000 54.000 55.564 -1.564 RESID 61 (E): CB 32.900 32.900 31.960 0.940 RESID 61 (E): H 7.480 7.480 8.207 -0.727 RESID 62 (L): N 124.200 124.200 127.145 -2.945 RESID 62 (L): HA 4.520 4.520 4.318 0.202 RESID 62 (L): C 174.200 174.200 174.519 -0.319 RESID 62 (L): CA 54.600 54.600 53.529 1.071 RESID 62 (L): CB 47.200 47.200 44.629 2.571 RESID 62 (L): H 9.000 9.000 8.482 0.518 RESID 63 (I): N 125.700 125.700 125.606 0.094 RESID 63 (I): HA 4.860 4.860 4.350 0.510 RESID 63 (I): C 176.200 176.200 175.920 0.280 RESID 63 (I): CA 59.600 59.600 59.653 -0.053 RESID 63 (I): CB 37.600 37.600 38.765 -1.165 RESID 63 (I): H 8.710 8.710 8.352 0.358 RESID 64 (I): N 130.100 130.100 127.678 2.422 RESID 64 (I): HA 3.770 3.770 4.143 -0.373 RESID 64 (I): C 178.100 178.100 176.475 1.625 RESID 64 (I): CA 60.500 60.500 60.117 0.383 RESID 64 (I): CB 35.500 35.500 36.660 -1.160 RESID 64 (I): H 9.170 9.170 8.350 0.820 RESID 65 (G): N 117.300 117.300 115.774 1.526 RESID 65 (G): C 175.600 175.600 173.719 1.881 RESID 65 (G): CA 45.800 45.800 46.450 -0.650 RESID 65 (G): H 9.370 9.370 9.393 -0.023 RESID 66 (K): N 119.500 119.500 118.646 0.854 RESID 66 (K): HA 4.500 4.500 4.411 0.089 RESID 66 (K): C 176.300 176.300 175.617 0.683 RESID 66 (K): CA 54.700 54.700 56.475 -1.775 RESID 66 (K): CB 31.000 31.000 32.948 -1.948 RESID 66 (K): H 7.900 7.900 8.146 -0.246 RESID 67 (K): N 119.100 119.100 119.554 -0.454 RESID 67 (K): HA 3.990 3.990 4.345 -0.355 RESID 67 (K): C 176.200 176.200 176.727 -0.527 RESID 67 (K): CA 56.200 56.200 56.905 -0.705 RESID 67 (K): CB 28.800 28.800 32.894 -4.094 RESID 67 (K): H 9.080 9.080 7.975 1.105 RESID 68 (F): N 121.700 121.700 120.637 1.063 RESID 68 (F): HA 4.390 4.390 4.494 -0.104 RESID 68 (F): C 177.700 177.700 175.919 1.781 RESID 68 (F): CA 59.700 59.700 58.369 1.331 RESID 68 (F): CB 40.100 40.100 40.085 0.015 RESID 68 (F): H 8.310 8.310 8.151 0.159 RESID 69 (K): N 122.800 122.800 124.642 -1.842 RESID 69 (K): HA 3.710 3.710 4.296 -0.586 RESID 69 (K): C 173.900 173.900 176.070 -2.170 RESID 69 (K): CA 58.200 58.200 56.960 1.240 RESID 69 (K): CB 32.500 32.500 32.689 -0.189 RESID 69 (K): H 7.030 7.030 8.066 -1.036 RESID 70 (L): N 117.500 117.500 124.404 -6.904 RESID 70 (L): HA 4.900 4.900 4.844 0.056 RESID 70 (L): CA 50.600 50.600 52.194 -1.593 RESID 70 (L): CB 42.900 42.900 43.018 -0.118 RESID 70 (L): H 5.740 5.740 7.944 -2.204 RESID 71 (P): HA 4.410 4.410 4.646 -0.236 RESID 71 (P): C 179.300 179.300 178.036 1.264 RESID 71 (P): CA 65.800 65.800 64.347 1.453 RESID 71 (P): CB 32.300 32.300 32.105 0.195 RESID 72 (V): N 116.600 116.600 119.561 -2.961 RESID 72 (V): HA 4.030 4.030 3.825 0.205 RESID 72 (V): C 176.800 176.800 177.117 -0.317 RESID 72 (V): CA 64.200 64.200 65.130 -0.930 RESID 72 (V): CB 30.800 30.800 31.239 -0.439 RESID 72 (V): H 8.870 8.870 8.153 0.717 RESID 73 (W): N 119.900 119.900 119.404 0.496 RESID 73 (W): HA 4.200 4.200 4.145 0.055 RESID 73 (W): C 177.700 177.700 178.527 -0.827 RESID 73 (W): CA 59.500 59.500 60.966 -1.466 RESID 73 (W): CB 28.300 28.300 28.300 -0.000 RESID 73 (W): H 7.800 7.800 7.839 -0.039 RESID 74 (E): N 118.000 118.000 117.657 0.343 RESID 74 (E): HA 3.590 3.590 4.076 -0.486 RESID 74 (E): C 177.100 177.100 179.162 -2.062 RESID 74 (E): CA 60.800 60.800 59.451 1.349 RESID 74 (E): CB 29.300 29.300 29.355 -0.055 RESID 74 (E): H 7.320 7.320 8.252 -0.932 RESID 75 (T): N 114.400 114.400 115.612 -1.212 RESID 75 (T): HA 3.600 3.600 4.060 -0.460 RESID 75 (T): CA 66.100 66.100 65.814 0.286 RESID 75 (T): CB 68.800 68.800 68.696 0.104 RESID 75 (T): H 7.450 7.450 7.565 -0.115 RESID 76 (I): N 112.600 112.600 120.494 -7.894 RESID 76 (I): H 7.830 7.830 8.026 -0.196 RESID 77 (V): N 122.300 122.300 115.403 6.897 RESID 77 (V): HA 3.040 3.040 3.868 -0.828 RESID 77 (V): C 175.700 175.700 176.525 -0.825 RESID 77 (V): CA 66.200 66.200 63.889 2.311 RESID 77 (V): CB 30.700 30.700 31.256 -0.556 RESID 77 (V): H 7.720 7.720 7.561 0.159 RESID 78 (C): N 110.600 110.600 117.532 -6.932 RESID 78 (C): HA 2.130 2.130 3.130 -1.000 RESID 78 (C): C 172.800 172.800 175.215 -2.415 RESID 78 (C): CA 59.900 59.900 59.878 0.022 RESID 78 (C): CB 26.100 26.100 27.397 -1.297 RESID 78 (C): H 6.270 6.270 7.669 -1.399 RESID 79 (T): N 106.300 106.300 112.851 -6.551 RESID 79 (T): HA 4.480 4.480 4.261 0.219 RESID 79 (T): C 174.400 174.400 172.931 1.469 RESID 79 (T): CA 61.100 61.100 61.678 -0.578 RESID 79 (T): CB 70.800 70.800 68.376 2.424 RESID 79 (T): H 7.000 7.000 7.608 -0.608 RESID 80 (M): N 122.800 122.800 119.294 3.506 RESID 80 (M): HA 4.630 4.630 4.902 -0.273 RESID 80 (M): C 173.300 173.300 174.498 -1.198 RESID 80 (M): CA 56.500 56.500 54.868 1.632 RESID 80 (M): CB 35.800 35.800 36.897 -1.097 RESID 80 (M): H 7.440 7.440 7.089 0.351 RESID 81 (R): N 115.000 115.000 119.292 -4.292 RESID 81 (R): HA 4.380 4.380 4.758 -0.378 RESID 81 (R): C 177.300 177.300 175.515 1.785 RESID 81 (R): CA 55.100 55.100 54.107 0.993 RESID 81 (R): CB 33.700 33.700 32.458 1.242 RESID 81 (R): H 7.260 7.260 8.425 -1.165 RESID 82 (E): N 119.400 119.400 120.115 -0.715 RESID 82 (E): HA 3.470 3.470 4.198 -0.728 RESID 82 (E): C 176.300 176.300 177.014 -0.714 RESID 82 (E): CA 60.100 60.100 58.454 1.646 RESID 82 (E): CB 30.100 30.100 28.975 1.125 RESID 82 (E): H 8.760 8.760 8.525 0.235 RESID 83 (G): N 111.800 111.800 112.489 -0.689 RESID 83 (G): C 173.500 173.500 173.569 -0.069 RESID 83 (G): CA 45.500 45.500 45.063 0.437 RESID 83 (G): H 8.240 8.240 8.420 -0.180 RESID 84 (E): N 122.600 122.600 120.899 1.701 RESID 84 (E): HA 4.350 4.350 5.048 -0.698 RESID 84 (E): C 175.200 175.200 174.763 0.437 RESID 84 (E): CA 56.000 56.000 55.076 0.924 RESID 84 (E): CB 33.900 33.900 31.968 1.932 RESID 84 (E): H 7.890 7.890 7.788 0.102 RESID 85 (I): N 123.800 123.800 126.450 -2.650 RESID 85 (I): HA 5.160 5.160 4.664 0.496 RESID 85 (I): C 175.700 175.700 174.046 1.654 RESID 85 (I): CA 60.400 60.400 60.199 0.201 RESID 85 (I): CB 39.900 39.900 39.740 0.160 RESID 85 (I): H 8.840 8.840 8.456 0.384 RESID 86 (A): N 129.100 129.100 130.436 -1.336 RESID 86 (A): HA 4.880 4.880 4.840 0.040 RESID 86 (A): C 173.600 173.600 174.821 -1.221 RESID 86 (A): CA 50.800 50.800 50.687 0.113 RESID 86 (A): CB 24.200 24.200 22.637 1.563 RESID 86 (A): H 9.110 9.110 8.549 0.561 RESID 87 (Q): N 116.800 116.800 122.400 -5.600 RESID 87 (Q): HA 5.470 5.470 5.115 0.355 RESID 87 (Q): C 174.900 174.900 174.756 0.144 RESID 87 (Q): CA 53.600 53.600 54.049 -0.449 RESID 87 (Q): CB 31.800 31.800 30.551 1.249 RESID 87 (Q): H 8.720 8.720 7.962 0.758 RESID 88 (F): N 120.100 120.100 118.956 1.144 RESID 88 (F): HA 5.250 5.250 4.887 0.363 RESID 88 (F): C 174.300 174.300 173.587 0.713 RESID 88 (F): CA 55.600 55.600 57.170 -1.570 RESID 88 (F): CB 41.100 41.100 40.629 0.471 RESID 88 (F): H 9.050 9.050 8.114 0.936 RESID 89 (L): N 129.500 129.500 117.543 11.957 RESID 89 (L): HA 4.850 4.850 5.549 -0.699 RESID 89 (L): C 176.600 176.600 176.439 0.161 RESID 89 (L): CA 55.200 55.200 53.978 1.222 RESID 89 (L): CB 42.300 42.300 42.340 -0.040 RESID 89 (L): H 9.000 9.000 8.787 0.213 RESID 90 (C): N 127.300 127.300 120.873 6.427 RESID 90 (C): HA 5.130 5.130 4.752 0.378 RESID 90 (C): C 172.600 172.600 173.940 -1.340 RESID 90 (C): CA 58.800 58.800 58.531 0.269 RESID 90 (C): CB 30.500 30.500 31.630 -1.130 RESID 90 (C): H 9.210 9.210 8.202 1.008 RESID 91 (D): N 119.900 119.900 124.648 -4.748 RESID 91 (D): HA 4.520 4.520 4.623 -0.103 RESID 91 (D): C 175.900 175.900 177.845 -1.945 RESID 91 (D): CA 54.600 54.600 54.672 -0.072 RESID 91 (D): CB 43.000 43.000 41.590 1.410 RESID 91 (D): H 8.410 8.410 8.710 -0.300 RESID 92 (I): N 118.600 118.600 122.306 -3.706 RESID 92 (I): HA 3.480 3.480 3.764 -0.284 RESID 92 (I): C 177.900 177.900 176.710 1.190 RESID 92 (I): CA 65.500 65.500 64.277 1.223 RESID 92 (I): CB 38.800 38.800 37.644 1.156 RESID 92 (I): H 8.300 8.300 8.359 -0.059 RESID 93 (K): N 116.400 116.400 118.607 -2.207 RESID 93 (K): HA 4.110 4.110 3.973 0.137 RESID 93 (K): C 177.500 177.500 177.450 0.050 RESID 93 (K): CA 58.800 58.800 58.612 0.188 RESID 93 (K): CB 30.800 30.800 31.715 -0.915 RESID 93 (K): H 8.560 8.560 8.383 0.177 RESID 94 (H): N 115.700 115.700 115.908 -0.208 RESID 94 (H): HA 4.780 4.780 4.671 0.109 RESID 94 (H): C 178.400 178.400 176.813 1.587 RESID 94 (H): CA 57.800 57.800 58.017 -0.218 RESID 94 (H): CB 33.600 33.600 31.785 1.815 RESID 94 (H): H 7.880 7.880 7.735 0.145 RESID 95 (V): N 108.600 108.600 117.661 -9.061 RESID 95 (V): HA 4.800 4.800 4.286 0.514 RESID 95 (V): C 177.100 177.100 177.340 -0.240 RESID 95 (V): CA 61.100 61.100 62.637 -1.537 RESID 95 (V): CB 32.800 32.800 30.903 1.897 RESID 95 (V): H 8.160 8.160 7.631 0.529 RESID 96 (V): N 125.000 125.000 123.003 1.997 RESID 96 (V): HA 3.990 3.990 3.881 0.109 RESID 96 (V): C 177.500 177.500 176.524 0.976 RESID 96 (V): CA 65.800 65.800 65.730 0.070 RESID 96 (V): CB 32.200 32.200 31.585 0.615 RESID 96 (V): H 7.440 7.440 7.652 -0.212 RESID 97 (L): N 116.800 116.800 112.708 4.092 RESID 97 (L): HA 4.530 4.530 4.640 -0.110 RESID 97 (L): C 177.300 177.300 177.598 -0.298 RESID 97 (L): CA 54.600 54.600 54.071 0.529 RESID 97 (L): CB 42.000 42.000 41.423 0.577 RESID 97 (L): H 8.590 8.590 7.895 0.695 RESID 98 (Y): N 119.500 119.500 123.833 -4.333 RESID 98 (Y): HA 3.860 3.860 4.295 -0.435 RESID 98 (Y): C 172.100 172.100 174.304 -2.204 RESID 98 (Y): CA 64.900 64.900 62.759 2.141 RESID 98 (Y): CB 36.900 36.900 35.838 1.062 RESID 98 (Y): H 8.180 8.180 7.628 0.552 RESID 99 (P): HA 4.000 4.000 4.081 -0.081 RESID 99 (P): C 176.800 176.800 176.797 0.003 RESID 99 (P): CA 67.400 67.400 64.511 2.889 RESID 99 (P): CB 31.100 31.100 30.899 0.201 RESID 100 (L): N 114.900 114.900 117.278 -2.378 RESID 100 (L): HA 3.930 3.930 4.313 -0.383 RESID 100 (L): C 179.800 179.800 178.621 1.179 RESID 100 (L): CA 58.000 58.000 56.715 1.286 RESID 100 (L): CB 42.200 42.200 41.899 0.301 RESID 100 (L): H 6.990 6.990 6.965 0.025 RESID 101 (V): N 120.400 120.400 119.494 0.906 RESID 101 (V): HA 3.420 3.420 3.646 -0.226 RESID 101 (V): C 178.200 178.200 177.264 0.936 RESID 101 (V): CA 65.800 65.800 64.832 0.968 RESID 101 (V): CB 31.900 31.900 30.787 1.113 RESID 101 (V): H 7.650 7.650 7.909 -0.259 RESID 102 (A): N 123.400 123.400 122.390 1.010 RESID 102 (A): HA 3.690 3.690 3.811 -0.121 RESID 102 (A): C 179.600 179.600 178.650 0.950 RESID 102 (A): CA 55.000 55.000 55.002 -0.002 RESID 102 (A): CB 18.100 18.100 17.942 0.159 RESID 102 (A): H 9.090 9.090 7.714 1.376 RESID 103 (K): N 117.600 117.600 114.773 2.827 RESID 103 (K): HA 3.460 3.460 4.288 -0.828 RESID 103 (K): C 178.300 178.300 176.711 1.589 RESID 103 (K): CA 60.700 60.700 57.245 3.454 RESID 103 (K): CB 32.200 32.200 31.863 0.337 RESID 103 (K): H 7.570 7.570 7.433 0.137 RESID 104 (S): N 113.800 113.800 113.264 0.536 RESID 104 (S): HA 4.350 4.350 4.548 -0.198 RESID 104 (S): C 176.600 176.600 174.749 1.851 RESID 104 (S): CA 61.500 61.500 59.181 2.319 RESID 104 (S): CB 63.000 63.000 65.331 -2.331 RESID 104 (S): H 7.170 7.170 7.636 -0.466 RESID 105 (L): N 121.800 121.800 121.885 -0.085 RESID 105 (L): HA 4.200 4.200 4.087 0.113 RESID 105 (L): C 179.700 179.700 177.584 2.116 RESID 105 (L): CA 57.400 57.400 57.727 -0.327 RESID 105 (L): CB 41.200 41.200 41.713 -0.513 RESID 105 (L): H 8.010 8.010 8.202 -0.192 RESID 106 (R): N 118.200 118.200 119.290 -1.090 RESID 106 (R): HA 4.090 4.090 4.283 -0.193 RESID 106 (R): C 177.500 177.500 176.954 0.546 RESID 106 (R): CA 58.800 58.800 57.986 0.814 RESID 106 (R): CB 31.100 31.100 30.272 0.828 RESID 106 (R): H 8.140 8.140 7.667 0.473 RESID 107 (N): N 117.900 117.900 116.254 1.646 RESID 107 (N): HA 4.690 4.690 4.632 0.058 RESID 107 (N): C 176.200 176.200 177.441 -1.241 RESID 107 (N): CA 54.200 54.200 55.560 -1.360 RESID 107 (N): CB 38.400 38.400 38.722 -0.322 RESID 107 (N): H 7.780 7.780 8.502 -0.722 RESID 108 (I): N 120.800 120.800 121.108 -0.308 RESID 108 (I): HA 4.100 4.100 3.829 0.271 RESID 108 (I): C 176.800 176.800 177.873 -1.073 RESID 108 (I): CA 62.700 62.700 62.780 -0.080 RESID 108 (I): CB 38.500 38.500 36.276 2.224 RESID 108 (I): H 8.040 8.040 7.428 0.612 RESID 109 (A): N 125.800 125.800 120.955 4.845 RESID 109 (A): HA 4.370 4.370 4.101 0.269 RESID 109 (A): C 177.900 177.900 179.286 -1.386 RESID 109 (A): CA 53.100 53.100 53.907 -0.807 RESID 109 (A): CB 19.200 19.200 17.751 1.449 RESID 109 (A): H 8.110 8.110 7.579 0.531 RESID 110 (V): N 116.500 116.500 118.875 -2.375 RESID 110 (V): HA 4.240 4.240 3.750 0.490 RESID 110 (V): C 176.700 176.700 175.791 0.909 RESID 110 (V): CA 62.300 62.300 63.928 -1.628 RESID 110 (V): CB 32.500 32.500 32.237 0.263 RESID 110 (V): H 7.900 7.900 7.368 0.532 RESID 111 (G): N 111.700 111.700 105.190 6.510 RESID 111 (G): C 174.000 174.000 173.191 0.809 RESID 111 (G): CA 45.500 45.500 44.678 0.822 RESID 111 (G): H 8.300 8.300 7.593 0.707 RESID 112 (K): N 120.400 120.400 118.770 1.630 RESID 112 (K): HA 4.350 4.350 3.881 0.469 RESID 112 (K): C 176.000 176.000 175.247 0.753 RESID 112 (K): CA 55.800 55.800 56.750 -0.950 RESID 112 (K): CB 33.500 33.500 32.148 1.352 RESID 112 (K): H 8.140 8.140 7.760 0.381 RESID 113 (D): N 123.200 123.200 120.481 2.719 RESID 113 (D): HA 4.840 4.840 4.650 0.190 RESID 113 (D): C 175.500 175.500 176.260 -0.760 RESID 113 (D): CA 52.300 52.300 53.262 -0.962 RESID 113 (D): CB 41.600 41.600 40.864 0.736 RESID 113 (D): H 8.490 8.490 8.385 0.105 RESID 114 (P): HA 4.410 4.410 4.322 0.088 RESID 114 (P): C 177.400 177.400 177.386 0.014 RESID 114 (P): CA 64.000 64.000 65.141 -1.141 RESID 114 (P): CB 32.200 32.200 32.041 0.159 RESID 115 (L): N 119.800 119.800 118.651 1.149 RESID 115 (L): HA 4.290 4.290 4.228 0.062 RESID 115 (L): C 177.700 177.700 176.707 0.993 RESID 115 (L): CA 55.000 55.000 55.311 -0.311 RESID 115 (L): CB 41.500 41.500 41.590 -0.090 RESID 115 (L): H 8.420 8.420 7.678 0.742 RESID 116 (E): N 121.000 121.000 116.154 4.846 RESID 116 (E): HA 4.120 4.120 4.048 0.072 RESID 116 (E): C 177.400 177.400 176.301 1.099 RESID 116 (E): CA 57.700 57.700 56.634 1.066 RESID 116 (E): CB 30.000 30.000 29.057 0.943 RESID 116 (E): H 7.960 7.960 7.950 0.010 RESID 117 (G): N 110.400 110.400 107.734 2.666 RESID 117 (G): C 174.500 174.500 174.094 0.406 RESID 117 (G): CA 45.600 45.600 44.779 0.821 RESID 117 (G): H 8.530 8.530 8.479 0.051 RESID 118 (Q): N 119.200 119.200 123.508 -4.308 RESID 118 (Q): HA 4.350 4.350 4.312 0.038 RESID 118 (Q): CA 56.000 56.000 56.292 -0.292 RESID 118 (Q): CB 29.500 29.500 28.411 1.089 RESID 118 (Q): H 8.110 8.110 8.579 -0.469 RESID 120 (H): HA 4.490 4.490 4.738 -0.248 RESID 120 (H): CA 59.000 59.000 55.816 3.184 RESID 120 (H): CB 28.200 28.200 29.994 -1.794 RESID 121 (C): C 177.700 177.700 174.065 3.635 RESID 122 (C): N 120.900 120.900 121.310 -0.410 RESID 122 (C): HA 4.700 4.700 4.644 0.056 RESID 122 (C): CA 52.200 52.200 59.588 -7.388 RESID 122 (C): CB 42.600 42.600 26.978 15.622 RESID 122 (C): H 8.020 8.020 8.451 -0.431 RESID 123 (G): C 174.200 174.200 174.041 0.159 RESID 123 (G): CA 45.400 45.400 44.919 0.481 RESID 124 (V): N 119.700 119.700 121.862 -2.162 RESID 124 (V): HA 4.070 4.070 4.085 -0.015 RESID 124 (V): C 176.300 176.300 174.252 2.048 RESID 124 (V): CA 62.800 62.800 61.900 0.900 RESID 124 (V): CB 32.600 32.600 29.549 3.051 RESID 124 (V): H 8.040 8.040 8.205 -0.165 RESID 125 (A): N 126.900 126.900 129.809 -2.909 RESID 125 (A): HA 4.240 4.240 4.851 -0.611 RESID 125 (A): C 177.800 177.800 176.172 1.628 RESID 125 (A): CA 53.000 53.000 52.111 0.889 RESID 125 (A): CB 19.000 19.000 20.156 -1.156 RESID 125 (A): H 8.420 8.420 8.245 0.175 RESID 126 (Q): N 118.900 118.900 121.059 -2.159 RESID 126 (Q): HA 4.270 4.270 4.538 -0.268 RESID 126 (Q): CA 56.200 56.200 55.607 0.593 RESID 126 (Q): CB 29.400 29.400 31.716 -2.316 RESID 126 (Q): H 8.220 8.220 8.451 -0.231 RESID 128 (R): HA 4.290 4.290 4.383 -0.093 RESID 128 (R): C 176.300 176.300 175.674 0.626 RESID 128 (R): CA 56.500 56.500 55.951 0.549 RESID 128 (R): CB 31.100 31.100 28.879 2.221 RESID 129 (E): N 121.400 121.400 122.426 -1.026 RESID 129 (E): HA 4.200 4.200 4.456 -0.256 RESID 129 (E): CA 56.900 56.900 56.104 0.796 RESID 129 (E): CB 30.300 30.300 32.001 -1.701 RESID 129 (E): H 8.450 8.450 8.322 0.128 RESID 130 (H): HA 4.620 4.620 4.693 -0.073 RESID 130 (H): CA 56.400 56.400 55.794 0.606 RESID 130 (H): CB 31.200 31.200 29.758 1.442 RESID 131 (S): HA 4.610 4.610 4.501 0.109 RESID 131 (S): CA 58.300 58.300 58.060 0.240 RESID 131 (S): CB 61.900 61.900 63.617 -1.717 RESID 132 (S): HA 4.520 4.520 4.702 -0.182 RESID 132 (S): C 175.400 175.400 174.897 0.503 RESID 132 (S): CA 58.200 58.200 57.126 1.075 RESID 132 (S): CB 63.900 63.900 64.797 -0.897 RESID 133 (L): N 126.800 126.800 120.329 6.471 RESID 133 (L): HA 4.350 4.350 4.480 -0.130 RESID 133 (L): C 178.000 178.000 177.153 0.847 RESID 133 (L): CA 55.600 55.600 55.807 -0.207 RESID 133 (L): CB 42.500 42.500 42.401 0.099 RESID 133 (L): H 9.620 9.620 8.134 1.486 RESID 134 (G): N 108.200 108.200 111.734 -3.534 RESID 134 (G): C 173.200 173.200 173.127 0.073 RESID 134 (G): CA 45.200 45.200 45.060 0.140 RESID 134 (G): H 8.670 8.670 8.095 0.575 RESID 135 (H): N 117.400 117.400 120.772 -3.372 RESID 135 (H): HA 4.800 4.800 4.950 -0.150 RESID 135 (H): CA 54.800 54.800 55.637 -0.837 RESID 135 (H): CB 33.400 33.400 32.565 0.835 RESID 135 (H): H 7.460 7.460 8.000 -0.540 RESID 136 (A): HA 4.220 4.220 4.438 -0.218 RESID 136 (A): C 179.700 179.700 177.642 2.058 RESID 136 (A): CA 55.600 55.600 52.534 3.066 RESID 136 (A): CB 18.500 18.500 20.724 -2.224 RESID 137 (D): N 117.900 117.900 119.299 -1.399 RESID 137 (D): HA 4.380 4.380 4.472 -0.092 RESID 137 (D): C 179.100 179.100 177.822 1.278 RESID 137 (D): CA 56.000 56.000 57.398 -1.398 RESID 137 (D): CB 38.000 38.000 40.830 -2.830 RESID 137 (D): H 9.040 9.040 8.632 0.408 RESID 138 (L): N 123.000 123.000 114.676 8.324 RESID 138 (L): HA 4.200 4.200 4.316 -0.116 RESID 138 (L): C 178.800 178.800 178.006 0.794 RESID 138 (L): CA 57.000 57.000 57.352 -0.352 RESID 138 (L): CB 41.300 41.300 41.623 -0.323 RESID 138 (L): H 7.980 7.980 8.250 -0.270 RESID 139 (D): N 120.800 120.800 120.356 0.444 RESID 139 (D): HA 4.480 4.480 4.488 -0.008 RESID 139 (D): C 179.200 179.200 177.024 2.176 RESID 139 (D): CA 57.700 57.700 57.288 0.412 RESID 139 (D): CB 39.800 39.800 40.010 -0.210 RESID 139 (D): H 8.560 8.560 8.243 0.317 RESID 140 (A): N 122.100 122.100 121.972 0.128 RESID 140 (A): HA 4.190 4.190 4.090 0.100 RESID 140 (A): C 180.500 180.500 178.867 1.633 RESID 140 (A): CA 55.200 55.200 54.671 0.529 RESID 140 (A): CB 17.900 17.900 18.534 -0.634 RESID 140 (A): H 7.930 7.930 7.713 0.217 RESID 141 (L): N 119.100 119.100 116.758 2.342 RESID 141 (L): HA 4.180 4.180 4.276 -0.096 RESID 141 (L): C 178.400 178.400 178.413 -0.013 RESID 141 (L): CA 56.900 56.900 56.599 0.301 RESID 141 (L): CB 42.200 42.200 41.770 0.430 RESID 141 (L): H 7.390 7.390 7.482 -0.092 RESID 142 (Q): N 117.100 117.100 115.734 1.366 RESID 142 (Q): HA 4.110 4.110 4.017 0.093 RESID 142 (Q): C 177.900 177.900 177.917 -0.017 RESID 142 (Q): CA 58.600 58.600 57.823 0.777 RESID 142 (Q): CB 28.800 28.800 28.880 -0.080 RESID 142 (Q): H 8.040 8.040 8.136 -0.096 RESID 143 (Q): N 115.000 115.000 117.162 -2.162 RESID 143 (Q): HA 4.150 4.150 4.300 -0.150 RESID 143 (Q): C 176.100 176.100 176.200 -0.100 RESID 143 (Q): CA 57.200 57.200 56.623 0.577 RESID 143 (Q): CB 29.400 29.400 29.953 -0.553 RESID 143 (Q): H 7.480 7.480 8.222 -0.742 RESID 144 (N): N 116.000 116.000 116.788 -0.788 RESID 144 (N): HA 5.110 5.110 5.114 -0.004 RESID 144 (N): C 169.800 169.800 172.869 -3.069 RESID 144 (N): CA 51.100 51.100 50.897 0.203 RESID 144 (N): CB 39.700 39.700 40.206 -0.506 RESID 144 (N): H 7.690 7.690 7.974 -0.284 RESID 145 (P): HA 4.580 4.580 4.745 -0.165 RESID 145 (P): C 176.200 176.200 175.825 0.375 RESID 145 (P): CA 64.200 64.200 62.940 1.260 RESID 145 (P): CB 32.700 32.700 32.724 -0.024 RESID 146 (Q): N 118.600 118.600 121.395 -2.795 RESID 146 (Q): HA 4.810 4.810 4.682 0.128 RESID 146 (Q): CA 53.000 53.000 52.577 0.423 RESID 146 (Q): CB 32.200 32.200 29.655 2.545 RESID 146 (Q): H 8.190 8.190 8.276 -0.086 RESID 147 (P): HA 4.410 4.410 4.686 -0.276 RESID 147 (P): C 176.200 176.200 175.852 0.348 RESID 147 (P): CA 63.700 63.700 63.048 0.652 RESID 147 (P): CB 32.300 32.300 32.619 -0.319 RESID 148 (L): N 118.100 118.100 123.810 -5.710 RESID 148 (L): HA 4.850 4.850 4.516 0.334 RESID 148 (L): C 175.000 175.000 176.831 -1.831 RESID 148 (L): CA 52.500 52.500 53.487 -0.987 RESID 148 (L): CB 46.900 46.900 44.159 2.741 RESID 148 (L): H 7.210 7.210 8.225 -1.015 RESID 149 (I): N 119.200 119.200 120.588 -1.388 RESID 149 (I): HA 4.860 4.860 4.369 0.491 RESID 149 (I): C 175.500 175.500 174.821 0.679 RESID 149 (I): CA 59.500 59.500 59.640 -0.140 RESID 149 (I): CB 40.300 40.300 36.791 3.509 RESID 149 (I): H 8.430 8.430 8.454 -0.024 RESID 150 (F): N 122.900 122.900 127.455 -4.555 RESID 150 (F): HA 5.790 5.790 4.557 1.233 RESID 150 (F): C 174.900 174.900 174.267 0.633 RESID 150 (F): CA 56.100 56.100 56.746 -0.646 RESID 150 (F): CB 40.700 40.700 38.292 2.408 RESID 150 (F): H 8.870 8.870 8.739 0.131 RESID 151 (H): N 130.500 130.500 126.982 3.518 RESID 151 (H): HA 5.060 5.060 4.825 0.235 RESID 151 (H): C 174.500 174.500 174.678 -0.178 RESID 151 (H): CA 56.500 56.500 55.034 1.466 RESID 151 (H): CB 32.900 32.900 30.144 2.756 RESID 151 (H): H 10.150 10.150 8.588 1.562 RESID 152 (M): N 125.100 125.100 126.395 -1.295 RESID 152 (M): HA 5.430 5.430 5.176 0.254 RESID 152 (M): C 174.000 174.000 175.280 -1.280 RESID 152 (M): CA 53.600 53.600 52.575 1.025 RESID 152 (M): CB 37.400 37.400 33.109 4.291 RESID 152 (M): H 9.170 9.170 8.042 1.128 RESID 153 (E): N 122.400 122.400 123.485 -1.085 RESID 153 (E): HA 5.060 5.060 4.783 0.277 RESID 153 (E): C 175.200 175.200 174.972 0.228 RESID 153 (E): CA 53.900 53.900 55.261 -1.361 RESID 153 (E): CB 31.600 31.600 32.175 -0.575 RESID 153 (E): H 9.000 9.000 8.849 0.151 RESID 154 (M): N 125.100 125.100 127.340 -2.240 RESID 154 (M): HA 4.810 4.810 4.503 0.307 RESID 154 (M): C 175.900 175.900 175.036 0.864 RESID 154 (M): CA 55.000 55.000 57.009 -2.009 RESID 154 (M): CB 30.300 30.300 33.931 -3.631 RESID 154 (M): H 8.810 8.810 8.579 0.231 RESID 155 (L): N 132.100 132.100 122.101 9.999 RESID 155 (L): HA 4.530 4.530 4.832 -0.302 RESID 155 (L): C 177.700 177.700 176.701 0.999 RESID 155 (L): CA 56.800 56.800 54.731 2.069 RESID 155 (L): CB 42.100 42.100 43.105 -1.005 RESID 155 (L): H 9.290 9.290 8.160 1.130 RESID 156 (K): N 116.500 116.500 120.700 -4.200 RESID 156 (K): HA 4.670 4.670 4.563 0.107 RESID 156 (K): C 173.200 173.200 173.847 -0.647 RESID 156 (K): CA 56.000 56.000 55.747 0.253 RESID 156 (K): CB 36.300 36.300 36.564 -0.264 RESID 156 (K): H 7.920 7.920 7.751 0.169 RESID 157 (V): N 124.800 124.800 124.113 0.687 RESID 157 (V): HA 4.700 4.700 4.819 -0.119 RESID 157 (V): C 175.500 175.500 174.012 1.488 RESID 157 (V): CA 62.500 62.500 60.251 2.249 RESID 157 (V): CB 33.600 33.600 34.165 -0.565 RESID 157 (V): H 9.230 9.230 8.534 0.696 RESID 158 (E): N 126.300 126.300 128.207 -1.907 RESID 158 (E): HA 4.760 4.760 4.794 -0.034 RESID 158 (E): C 175.000 175.000 174.980 0.020 RESID 158 (E): CA 54.600 54.600 54.484 0.116 RESID 158 (E): CB 34.000 34.000 33.954 0.046 RESID 158 (E): H 9.050 9.050 8.752 0.298 RESID 159 (S): N 120.600 120.600 117.755 2.845 RESID 159 (S): HA 4.430 4.430 4.868 -0.438 RESID 159 (S): C 171.900 171.900 173.150 -1.250 RESID 159 (S): CA 58.400 58.400 55.638 2.762 RESID 159 (S): CB 61.900 61.900 63.268 -1.368 RESID 159 (S): H 8.840 8.840 8.568 0.272 RESID 160 (P): HA 4.290 4.290 3.688 0.602 RESID 160 (P): C 177.400 177.400 177.218 0.182 RESID 160 (P): CA 64.200 64.200 63.310 0.890 RESID 160 (P): CB 31.700 31.700 31.119 0.581 RESID 161 (G): N 110.400 110.400 113.832 -3.432 RESID 161 (G): C 175.600 175.600 175.074 0.526 RESID 161 (G): CA 45.400 45.400 45.224 0.176 RESID 161 (G): H 8.440 8.440 8.086 0.354 RESID 162 (T): N 108.200 108.200 118.417 -10.217 RESID 162 (T): HA 4.470 4.470 4.366 0.104 RESID 162 (T): C 173.400 173.400 174.890 -1.490 RESID 162 (T): CA 62.400 62.400 62.737 -0.337 RESID 162 (T): CB 70.300 70.300 69.781 0.519 RESID 162 (T): H 7.600 7.600 7.852 -0.252 RESID 163 (Y): N 117.900 117.900 121.581 -3.681 RESID 163 (Y): HA 4.940 4.940 4.630 0.310 RESID 163 (Y): C 174.300 174.300 174.689 -0.389 RESID 163 (Y): CA 54.700 54.700 56.864 -2.164 RESID 163 (Y): CB 40.300 40.300 38.664 1.636 RESID 163 (Y): H 7.070 7.070 7.523 -0.453 RESID 164 (Q): N 121.900 121.900 126.216 -4.316 RESID 164 (Q): HA 4.260 4.260 4.498 -0.238 RESID 164 (Q): C 175.500 175.500 174.628 0.872 RESID 164 (Q): CA 55.700 55.700 55.719 -0.019 RESID 164 (Q): CB 29.500 29.500 30.468 -0.968 RESID 164 (Q): H 8.720 8.720 8.530 0.190 RESID 165 (Q): N 125.000 125.000 124.854 0.146 RESID 165 (Q): HA 4.390 4.390 4.561 -0.171 RESID 165 (Q): C 174.600 174.600 175.640 -1.040 RESID 165 (Q): CA 55.900 55.900 55.324 0.576 RESID 165 (Q): CB 30.200 30.200 29.719 0.481 RESID 165 (Q): H 8.640 8.640 8.413 0.227 N HA C CA CB H RESID 3 (D): ----- 0.079 -0.110 -0.908 0.563 ----- RESID 4 (I): -1.239 -0.050 -0.813 0.110 0.179 -0.261 RESID 5 (I): -1.169 0.102 1.247 -0.118 0.042 -0.122 RESID 6 (A): 3.244 0.015 0.510 -0.034 0.662 -0.237 RESID 7 (R): 1.540 -0.021 1.906 0.899 0.189 0.632 RESID 8 (L): 1.204 -0.006 0.101 0.982 -0.864 0.402 RESID 9 (R): 1.385 -0.135 2.019 0.776 -0.066 0.337 RESID 10 (E): 1.676 -0.088 -0.056 1.013 0.675 0.156 RESID 11 (D): -1.149 0.637 0.154 -0.866 1.643 -0.010 RESID 12 (G): 0.029 ----- -0.829 2.315 ----- 0.363 RESID 13 (I): 1.272 0.801 1.166 -0.468 2.280 0.300 RESID 14 (Q): 5.076 -0.039 1.162 -0.527 -2.365 1.093 RESID 15 (K): 2.417 1.553 -0.681 -0.120 2.416 0.452 RESID 16 (R): 3.271 0.153 1.000 -0.158 0.220 0.839 RESID 17 (V): 1.921 -0.370 -0.093 2.937 -1.569 0.723 RESID 18 (I): 3.476 -0.006 -0.519 -1.517 -0.279 0.216 RESID 19 (Q): 1.719 0.021 -0.301 0.293 3.213 0.562 RESID 20 (E): 0.870 0.013 1.173 0.093 -0.007 0.038 RESID 21 (G): -4.056 ----- -2.275 -1.325 ----- 1.504 RESID 22 (R): -3.144 0.119 0.570 -0.913 0.421 0.592 RESID 23 (G): -2.682 ----- 0.580 0.303 ----- 0.162 RESID 24 (E): -1.295 -0.172 1.551 -0.208 -0.205 0.131 RESID 25 (L): 1.707 -0.475 -0.721 1.268 -0.702 0.273 RESID 26 (P): ----- -0.380 -2.897 0.234 -1.128 ----- RESID 27 (D): -0.002 0.037 0.002 -2.110 -0.492 -0.192 RESID 28 (F): 3.594 -0.119 1.290 0.874 1.595 0.348 RESID 29 (Q): 0.460 -0.093 1.570 0.214 0.338 0.467 RESID 30 (D): 0.045 -0.412 1.148 1.262 0.367 0.065 RESID 31 (G): 3.909 ----- 2.893 -0.072 ----- 0.988 RESID 32 (T): 6.358 -0.256 -0.287 3.222 -3.456 0.962 RESID 33 (K): -0.563 0.705 0.162 0.315 1.927 1.007 RESID 34 (A): 3.140 0.560 -0.861 -0.294 1.435 0.960 RESID 35 (T): -2.966 0.462 0.225 0.044 0.270 0.614 RESID 36 (F): -1.360 0.419 0.186 -0.366 0.740 0.810 RESID 37 (H): 0.955 0.347 1.078 -0.315 1.005 -0.094 RESID 38 (Y): 1.065 0.968 0.612 -0.263 2.930 0.760 RESID 39 (R): -4.714 0.683 0.029 0.091 1.459 1.014 RESID 40 (T): 3.640 0.472 -0.167 0.533 1.243 1.125 RESID 41 (L): 6.049 0.108 1.724 0.726 -0.800 1.314 RESID 42 (H): 0.151 -0.267 -0.810 -0.890 0.776 -0.508 RESID 43 (S): -6.836 0.056 -0.568 -4.102 -0.347 -0.318 RESID 44 (D): 3.728 -0.172 -0.170 -1.288 -0.662 -0.585 RESID 45 (D): -1.547 -0.034 0.352 -0.135 -0.880 -0.445 RESID 46 (E): 0.294 -0.196 0.281 0.924 -0.524 0.082 RESID 47 (G): 1.626 ----- 0.078 1.110 ----- -0.471 RESID 48 (T): 3.200 -0.444 0.448 2.490 -1.646 0.992 RESID 49 (V): -1.015 0.074 0.601 1.035 0.445 0.010 RESID 50 (L): 2.470 -0.176 -1.192 0.898 1.349 0.929 RESID 51 (D): -6.206 0.233 0.625 0.920 4.048 -0.546 RESID 52 (D): 0.450 0.502 2.669 0.485 -0.375 0.175 RESID 53 (S): 6.014 -0.172 1.332 3.254 -3.939 0.532 RESID 54 (R): 1.971 -0.112 1.637 2.034 0.620 0.539 RESID 55 (A): -0.217 -0.008 0.202 0.275 -0.100 -0.784 RESID 56 (R): -2.584 0.183 -0.014 0.873 0.727 -0.228 RESID 57 (G): -1.715 ----- -0.238 0.686 ----- -0.018 RESID 58 (K): 1.501 -0.025 -0.730 0.843 1.017 -0.338 RESID 59 (P): ----- -0.296 -0.673 0.538 -0.906 ----- RESID 60 (M): 2.587 -0.345 -1.390 -0.619 -1.594 0.058 RESID 61 (E): 1.396 0.618 0.104 -1.564 0.940 -0.727 RESID 62 (L): -2.945 0.202 -0.319 1.071 2.571 0.518 RESID 63 (I): 0.094 0.510 0.280 -0.053 -1.165 0.358 RESID 64 (I): 2.422 -0.373 1.625 0.383 -1.160 0.820 RESID 65 (G): 1.526 ----- 1.881 -0.650 ----- -0.023 RESID 66 (K): 0.854 0.089 0.683 -1.775 -1.948 -0.246 RESID 67 (K): -0.454 -0.355 -0.527 -0.705 -4.094 1.105 RESID 68 (F): 1.063 -0.104 1.781 1.331 0.015 0.159 RESID 69 (K): -1.842 -0.586 -2.170 1.240 -0.189 -1.036 RESID 70 (L): -6.904 0.056 ----- -1.593 -0.118 -2.204 RESID 71 (P): ----- -0.236 1.264 1.453 0.195 ----- RESID 72 (V): -2.961 0.205 -0.317 -0.930 -0.439 0.717 RESID 73 (W): 0.496 0.055 -0.827 -1.466 -0.000 -0.039 RESID 74 (E): 0.343 -0.486 -2.062 1.349 -0.055 -0.932 RESID 75 (T): -1.212 -0.460 ----- 0.286 0.104 -0.115 RESID 76 (I): -7.894 ----- ----- ----- ----- -0.196 RESID 77 (V): 6.897 -0.828 -0.825 2.311 -0.556 0.159 RESID 78 (C): -6.932 -1.000 -2.415 0.022 -1.297 -1.399 RESID 79 (T): -6.551 0.219 1.469 -0.578 2.424 -0.608 RESID 80 (M): 3.506 -0.273 -1.198 1.632 -1.097 0.351 RESID 81 (R): -4.292 -0.378 1.785 0.993 1.242 -1.165 RESID 82 (E): -0.715 -0.728 -0.714 1.646 1.125 0.235 RESID 83 (G): -0.689 ----- -0.069 0.437 ----- -0.180 RESID 84 (E): 1.701 -0.698 0.437 0.924 1.932 0.102 RESID 85 (I): -2.650 0.496 1.654 0.201 0.160 0.384 RESID 86 (A): -1.336 0.040 -1.221 0.113 1.563 0.561 RESID 87 (Q): -5.600 0.355 0.144 -0.449 1.249 0.758 RESID 88 (F): 1.144 0.363 0.713 -1.570 0.471 0.936 RESID 89 (L): 11.957 -0.699 0.161 1.222 -0.040 0.213 RESID 90 (C): 6.427 0.378 -1.340 0.269 -1.130 1.008 RESID 91 (D): -4.748 -0.103 -1.945 -0.072 1.410 -0.300 RESID 92 (I): -3.706 -0.284 1.190 1.223 1.156 -0.059 RESID 93 (K): -2.207 0.137 0.050 0.188 -0.915 0.177 RESID 94 (H): -0.208 0.109 1.587 -0.218 1.815 0.145 RESID 95 (V): -9.061 0.514 -0.240 -1.537 1.897 0.529 RESID 96 (V): 1.997 0.109 0.976 0.070 0.615 -0.212 RESID 97 (L): 4.092 -0.110 -0.298 0.529 0.577 0.695 RESID 98 (Y): -4.333 -0.435 -2.204 2.141 1.062 0.552 RESID 99 (P): ----- -0.081 0.003 2.889 0.201 ----- RESID 100 (L): -2.378 -0.383 1.179 1.286 0.301 0.025 RESID 101 (V): 0.906 -0.226 0.936 0.968 1.113 -0.259 RESID 102 (A): 1.010 -0.121 0.950 -0.002 0.159 1.376 RESID 103 (K): 2.827 -0.828 1.589 3.454 0.337 0.137 RESID 104 (S): 0.536 -0.198 1.851 2.319 -2.331 -0.466 RESID 105 (L): -0.085 0.113 2.116 -0.327 -0.513 -0.192 RESID 106 (R): -1.090 -0.193 0.546 0.814 0.828 0.473 RESID 107 (N): 1.646 0.058 -1.241 -1.360 -0.322 -0.722 RESID 108 (I): -0.308 0.271 -1.073 -0.080 2.224 0.612 RESID 109 (A): 4.845 0.269 -1.386 -0.807 1.449 0.531 RESID 110 (V): -2.375 0.490 0.909 -1.628 0.263 0.532 RESID 111 (G): 6.510 ----- 0.809 0.822 ----- 0.707 RESID 112 (K): 1.630 0.469 0.753 -0.950 1.352 0.381 RESID 113 (D): 2.719 0.190 -0.760 -0.962 0.736 0.105 RESID 114 (P): ----- 0.088 0.014 -1.141 0.159 ----- RESID 115 (L): 1.149 0.062 0.993 -0.311 -0.090 0.742 RESID 116 (E): 4.846 0.072 1.099 1.066 0.943 0.010 RESID 117 (G): 2.666 ----- 0.406 0.821 ----- 0.051 RESID 118 (Q): -4.308 0.038 ----- -0.292 1.089 -0.469 RESID 120 (H): ----- -0.248 ----- 3.184 -1.794 ----- RESID 121 (C): ----- ----- 3.635 ----- ----- ----- RESID 122 (C): -0.410 0.056 ----- -7.388 15.622 -0.431 RESID 123 (G): ----- ----- 0.159 0.481 ----- ----- RESID 124 (V): -2.162 -0.015 2.048 0.900 3.051 -0.165 RESID 125 (A): -2.909 -0.611 1.628 0.889 -1.156 0.175 RESID 126 (Q): -2.159 -0.268 ----- 0.593 -2.316 -0.231 RESID 128 (R): ----- -0.093 0.626 0.549 2.221 ----- RESID 129 (E): -1.026 -0.256 ----- 0.796 -1.701 0.128 RESID 130 (H): ----- -0.073 ----- 0.606 1.442 ----- RESID 131 (S): ----- 0.109 ----- 0.240 -1.717 ----- RESID 132 (S): ----- -0.182 0.503 1.075 -0.897 ----- RESID 133 (L): 6.471 -0.130 0.847 -0.207 0.099 1.486 RESID 134 (G): -3.534 ----- 0.073 0.140 ----- 0.575 RESID 135 (H): -3.372 -0.150 ----- -0.837 0.835 -0.540 RESID 136 (A): ----- -0.218 2.058 3.066 -2.224 ----- RESID 137 (D): -1.399 -0.092 1.278 -1.398 -2.830 0.408 RESID 138 (L): 8.324 -0.116 0.794 -0.352 -0.323 -0.270 RESID 139 (D): 0.444 -0.008 2.176 0.412 -0.210 0.317 RESID 140 (A): 0.128 0.100 1.633 0.529 -0.634 0.217 RESID 141 (L): 2.342 -0.096 -0.013 0.301 0.430 -0.092 RESID 142 (Q): 1.366 0.093 -0.017 0.777 -0.080 -0.096 RESID 143 (Q): -2.162 -0.150 -0.100 0.577 -0.553 -0.742 RESID 144 (N): -0.788 -0.004 -3.069 0.203 -0.506 -0.284 RESID 145 (P): ----- -0.165 0.375 1.260 -0.024 ----- RESID 146 (Q): -2.795 0.128 ----- 0.423 2.545 -0.086 RESID 147 (P): ----- -0.276 0.348 0.652 -0.319 ----- RESID 148 (L): -5.710 0.334 -1.831 -0.987 2.741 -1.015 RESID 149 (I): -1.388 0.491 0.679 -0.140 3.509 -0.024 RESID 150 (F): -4.555 1.233 0.633 -0.646 2.408 0.131 RESID 151 (H): 3.518 0.235 -0.178 1.466 2.756 1.562 RESID 152 (M): -1.295 0.254 -1.280 1.025 4.291 1.128 RESID 153 (E): -1.085 0.277 0.228 -1.361 -0.575 0.151 RESID 154 (M): -2.240 0.307 0.864 -2.009 -3.631 0.231 RESID 155 (L): 9.999 -0.302 0.999 2.069 -1.005 1.130 RESID 156 (K): -4.200 0.107 -0.647 0.253 -0.264 0.169 RESID 157 (V): 0.687 -0.119 1.488 2.249 -0.565 0.696 RESID 158 (E): -1.907 -0.034 0.020 0.116 0.046 0.298 RESID 159 (S): 2.845 -0.438 -1.250 2.762 -1.368 0.272 RESID 160 (P): ----- 0.602 0.182 0.890 0.581 ----- RESID 161 (G): -3.432 ----- 0.526 0.176 ----- 0.354 RESID 162 (T): -10.217 0.104 -1.490 -0.337 0.519 -0.252 RESID 163 (Y): -3.681 0.310 -0.389 -2.164 1.636 -0.453 RESID 164 (Q): -4.316 -0.238 0.872 -0.019 -0.968 0.190 RESID 165 (Q): 0.146 -0.171 -1.040 0.576 0.481 0.227 DATA CS_STAT_INFO N RMS: 3.592 ppm Count: 144 Average Difference: 0.010 +/- 3.604 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 173 Average Difference: -0.031 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 1.194 ppm Count: 149 Average Difference: -0.255 +/- 1.170 ppm DATA CS_STAT_INFO CA RMS: 1.374 ppm Count: 160 Average Difference: -0.257 +/- 1.354 ppm DATA CS_STAT_INFO CB RMS: 1.979 ppm Count: 147 Average Difference: -0.337 +/- 1.957 ppm DATA CS_STAT_INFO HN RMS: 0.627 ppm Count: 144 Average Difference: -0.189 +/- 0.600 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 3.970 3.970 4.509 -0.539 RESID 2 (A): CA 51.900 51.900 52.719 -0.819 RESID 2 (A): CB 20.300 20.300 19.366 0.933 RESID 3 (D): HA 4.730 4.730 4.739 -0.009 RESID 3 (D): C 176.300 176.300 176.517 -0.217 RESID 3 (D): CA 53.600 53.600 54.261 -0.661 RESID 3 (D): CB 41.500 41.500 40.928 0.572 RESID 4 (I): N 123.600 123.600 123.364 0.236 RESID 4 (I): HA 3.840 3.840 3.929 -0.089 RESID 4 (I): C 176.900 176.900 177.571 -0.671 RESID 4 (I): CA 63.800 63.800 62.938 0.862 RESID 4 (I): CB 38.500 38.500 37.785 0.716 RESID 4 (I): H 8.430 8.430 8.458 -0.028 RESID 5 (I): N 120.000 120.000 120.745 -0.745 RESID 5 (I): HA 3.740 3.740 3.651 0.089 RESID 5 (I): C 179.400 179.400 177.866 1.534 RESID 5 (I): CA 64.200 64.200 63.948 0.252 RESID 5 (I): CB 35.800 35.800 36.312 -0.512 RESID 5 (I): H 7.840 7.840 7.926 -0.086 RESID 6 (A): N 124.500 124.500 121.021 3.479 RESID 6 (A): HA 4.100 4.100 4.115 -0.015 RESID 6 (A): C 180.000 180.000 179.373 0.627 RESID 6 (A): CA 55.100 55.100 55.162 -0.062 RESID 6 (A): CB 18.500 18.500 17.957 0.543 RESID 6 (A): H 8.040 8.040 8.298 -0.258 RESID 7 (R): N 119.200 119.200 117.433 1.767 RESID 7 (R): HA 4.090 4.090 4.097 -0.007 RESID 7 (R): C 179.800 179.800 178.058 1.742 RESID 7 (R): CA 59.200 59.200 58.368 0.832 RESID 7 (R): CB 30.000 30.000 29.559 0.441 RESID 7 (R): H 8.080 8.080 7.537 0.543 RESID 8 (L): N 120.100 120.100 118.465 1.635 RESID 8 (L): HA 4.100 4.100 4.116 -0.016 RESID 8 (L): C 179.400 179.400 179.225 0.175 RESID 8 (L): CA 58.100 58.100 57.113 0.987 RESID 8 (L): CB 41.000 41.000 41.730 -0.730 RESID 8 (L): H 8.220 8.220 7.821 0.399 RESID 9 (R): N 120.700 120.700 119.658 1.042 RESID 9 (R): HA 4.010 4.010 4.150 -0.140 RESID 9 (R): C 180.800 180.800 178.764 2.036 RESID 9 (R): CA 59.800 59.800 59.161 0.639 RESID 9 (R): CB 29.800 29.800 29.961 -0.161 RESID 9 (R): H 8.010 8.010 7.549 0.461 RESID 10 (E): N 119.700 119.700 117.935 1.765 RESID 10 (E): HA 4.150 4.150 4.205 -0.055 RESID 10 (E): C 176.900 176.900 176.983 -0.083 RESID 10 (E): CA 58.700 58.700 57.870 0.830 RESID 10 (E): CB 29.400 29.400 28.748 0.652 RESID 10 (E): H 7.970 7.970 7.820 0.150 RESID 11 (D): N 117.800 117.800 119.223 -1.423 RESID 11 (D): HA 5.210 5.210 4.590 0.620 RESID 11 (D): C 177.000 177.000 176.591 0.409 RESID 11 (D): CA 53.300 53.300 53.654 -0.353 RESID 11 (D): CB 42.700 42.700 41.005 1.695 RESID 11 (D): H 7.630 7.630 7.532 0.098 RESID 12 (G): N 107.600 107.600 107.215 0.385 RESID 12 (G): C 173.800 173.800 174.485 -0.685 RESID 12 (G): CA 47.600 47.600 45.341 2.259 RESID 12 (G): H 8.010 8.010 7.665 0.345 RESID 13 (I): N 120.200 120.200 119.981 0.219 RESID 13 (I): HA 4.880 4.880 4.348 0.532 RESID 13 (I): C 175.000 175.000 174.039 0.961 RESID 13 (I): CA 60.400 60.400 60.321 0.079 RESID 13 (I): CB 40.900 40.900 38.961 1.939 RESID 13 (I): H 8.000 8.000 7.605 0.395 RESID 14 (Q): N 126.100 126.100 120.413 5.687 RESID 14 (Q): HA 4.570 4.570 4.531 0.039 RESID 14 (Q): C 174.900 174.900 173.884 1.016 RESID 14 (Q): CA 54.100 54.100 54.800 -0.700 RESID 14 (Q): CB 29.700 29.700 32.111 -2.410 RESID 14 (Q): H 9.130 9.130 8.100 1.030 RESID 15 (K): N 127.900 127.900 124.668 3.232 RESID 15 (K): HA 4.690 4.690 3.161 1.529 RESID 15 (K): C 174.600 174.600 175.399 -0.799 RESID 15 (K): CA 55.500 55.500 54.525 0.975 RESID 15 (K): CB 34.900 34.900 32.874 2.026 RESID 15 (K): H 8.670 8.670 8.184 0.486 RESID 16 (R): N 128.000 128.000 124.133 3.867 RESID 16 (R): HA 4.470 4.470 4.328 0.142 RESID 16 (R): C 174.900 174.900 173.912 0.988 RESID 16 (R): CA 55.000 55.000 55.556 -0.556 RESID 16 (R): CB 33.300 33.300 32.886 0.414 RESID 16 (R): H 8.800 8.800 7.931 0.870 RESID 17 (V): N 127.300 127.300 124.383 2.917 RESID 17 (V): HA 3.640 3.640 4.077 -0.437 RESID 17 (V): C 175.400 175.400 175.560 -0.160 RESID 17 (V): CA 64.700 64.700 61.728 2.972 RESID 17 (V): CB 31.600 31.600 33.903 -2.303 RESID 17 (V): H 9.080 9.080 8.334 0.746 RESID 18 (I): N 131.000 131.000 127.842 3.158 RESID 18 (I): HA 3.990 3.990 4.116 -0.126 RESID 18 (I): C 175.800 175.800 176.323 -0.523 RESID 18 (I): CA 61.900 61.900 63.114 -1.214 RESID 18 (I): CB 38.300 38.300 38.687 -0.387 RESID 18 (I): H 8.860 8.860 8.682 0.178 RESID 19 (Q): N 120.600 120.600 118.784 1.816 RESID 19 (Q): HA 4.570 4.570 4.582 -0.012 RESID 19 (Q): C 174.200 174.200 174.455 -0.255 RESID 19 (Q): CA 54.700 54.700 54.441 0.259 RESID 19 (Q): CB 33.400 33.400 30.427 2.973 RESID 19 (Q): H 8.260 8.260 7.734 0.526 RESID 20 (E): N 126.600 126.600 125.374 1.226 RESID 20 (E): HA 4.150 4.150 4.217 -0.067 RESID 20 (E): C 177.800 177.800 176.956 0.844 RESID 20 (E): CA 57.100 57.100 56.882 0.218 RESID 20 (E): CB 30.100 30.100 30.783 -0.683 RESID 20 (E): H 8.880 8.880 8.859 0.021 RESID 21 (G): N 109.100 109.100 112.064 -2.964 RESID 21 (G): C 171.600 171.600 174.271 -2.671 RESID 21 (G): CA 43.600 43.600 44.843 -1.243 RESID 21 (G): H 9.540 9.540 8.568 0.972 RESID 22 (R): N 117.200 117.200 120.828 -3.628 RESID 22 (R): HA 4.690 4.690 4.444 0.246 RESID 22 (R): C 176.200 176.200 176.622 -0.422 RESID 22 (R): CA 54.400 54.400 56.019 -1.619 RESID 22 (R): CB 33.200 33.200 30.610 2.590 RESID 22 (R): H 8.500 8.500 7.904 0.596 RESID 23 (G): N 108.200 108.200 106.894 1.306 RESID 23 (G): C 174.100 174.100 173.384 0.716 RESID 23 (G): CA 45.100 45.100 44.501 0.599 RESID 23 (G): H 8.600 8.600 8.278 0.322 RESID 24 (E): N 120.000 120.000 120.861 -0.861 RESID 24 (E): HA 4.420 4.420 4.586 -0.166 RESID 24 (E): C 177.000 177.000 175.573 1.427 RESID 24 (E): CA 54.800 54.800 55.285 -0.485 RESID 24 (E): CB 30.900 30.900 30.780 0.120 RESID 24 (E): H 8.510 8.510 8.449 0.061 RESID 25 (L): N 126.400 126.400 126.551 -0.151 RESID 25 (L): HA 4.300 4.300 4.731 -0.431 RESID 25 (L): C 175.000 175.000 175.434 -0.434 RESID 25 (L): CA 54.100 54.100 52.035 2.066 RESID 25 (L): CB 42.200 42.200 41.655 0.545 RESID 25 (L): H 8.830 8.830 8.547 0.283 RESID 26 (P): HA 4.210 4.210 4.523 -0.313 RESID 26 (P): C 173.800 173.800 176.895 -3.095 RESID 26 (P): CA 62.400 62.400 61.908 0.492 RESID 26 (P): CB 31.300 31.300 32.805 -1.505 RESID 27 (D): N 118.700 118.700 118.918 -0.218 RESID 27 (D): HA 4.520 4.520 4.517 0.003 RESID 27 (D): C 176.800 176.800 176.802 -0.002 RESID 27 (D): CA 54.000 54.000 55.311 -1.311 RESID 27 (D): CB 40.300 40.300 41.440 -1.140 RESID 27 (D): H 8.240 8.240 8.468 -0.228 RESID 28 (F): N 119.300 119.300 116.860 2.440 RESID 28 (F): HA 4.010 4.010 4.101 -0.091 RESID 28 (F): C 174.800 174.800 173.669 1.131 RESID 28 (F): CA 60.100 60.100 58.967 1.133 RESID 28 (F): CB 38.300 38.300 36.681 1.619 RESID 28 (F): H 8.030 8.030 8.090 -0.060 RESID 29 (Q): N 117.700 117.700 118.521 -0.821 RESID 29 (Q): HA 4.420 4.420 4.595 -0.175 RESID 29 (Q): C 176.000 176.000 174.216 1.784 RESID 29 (Q): CA 55.000 55.000 53.361 1.639 RESID 29 (Q): CB 31.200 31.200 32.317 -1.117 RESID 29 (Q): H 8.220 8.220 7.579 0.641 RESID 30 (D): N 123.300 123.300 120.737 2.563 RESID 30 (D): HA 4.180 4.180 4.511 -0.331 RESID 30 (D): C 177.000 177.000 177.023 -0.023 RESID 30 (D): CA 56.600 56.600 55.041 1.559 RESID 30 (D): CB 40.100 40.100 39.167 0.933 RESID 30 (D): H 8.850 8.850 8.285 0.565 RESID 31 (G): N 110.900 110.900 111.865 -0.965 RESID 31 (G): C 175.500 175.500 173.112 2.388 RESID 31 (G): CA 45.100 45.100 44.874 0.226 RESID 31 (G): H 8.950 8.950 8.816 0.134 RESID 32 (T): N 123.400 123.400 115.395 8.005 RESID 32 (T): HA 4.430 4.430 4.209 0.221 RESID 32 (T): C 172.100 172.100 172.958 -0.858 RESID 32 (T): CA 65.600 65.600 61.914 3.686 RESID 32 (T): CB 69.400 69.400 70.508 -1.108 RESID 32 (T): H 8.600 8.600 7.418 1.182 RESID 33 (K): N 127.800 127.800 128.829 -1.029 RESID 33 (K): HA 5.040 5.040 4.607 0.433 RESID 33 (K): C 175.000 175.000 175.104 -0.104 RESID 33 (K): CA 55.000 55.000 54.971 0.029 RESID 33 (K): CB 34.600 34.600 32.815 1.785 RESID 33 (K): H 9.140 9.140 8.311 0.829 RESID 34 (A): N 134.600 134.600 131.536 3.064 RESID 34 (A): HA 5.330 5.330 4.767 0.563 RESID 34 (A): C 175.100 175.100 176.097 -0.997 RESID 34 (A): CA 50.500 50.500 51.072 -0.571 RESID 34 (A): CB 21.700 21.700 20.112 1.588 RESID 34 (A): H 9.570 9.570 8.552 1.018 RESID 35 (T): N 120.100 120.100 122.937 -2.837 RESID 35 (T): HA 5.370 5.370 4.973 0.397 RESID 35 (T): C 173.800 173.800 173.605 0.195 RESID 35 (T): CA 61.900 61.900 61.817 0.083 RESID 35 (T): CB 69.700 69.700 69.606 0.094 RESID 35 (T): H 9.090 9.090 8.651 0.439 RESID 36 (F): N 122.200 122.200 123.408 -1.208 RESID 36 (F): HA 5.460 5.460 5.099 0.361 RESID 36 (F): C 173.200 173.200 173.034 0.166 RESID 36 (F): CA 55.500 55.500 55.845 -0.345 RESID 36 (F): CB 41.600 41.600 40.817 0.783 RESID 36 (F): H 8.810 8.810 8.064 0.746 RESID 37 (H): N 118.700 118.700 118.242 0.458 RESID 37 (H): HA 5.310 5.310 4.977 0.333 RESID 37 (H): C 175.600 175.600 174.426 1.174 RESID 37 (H): CA 55.300 55.300 55.656 -0.356 RESID 37 (H): CB 34.400 34.400 33.545 0.855 RESID 37 (H): H 8.740 8.740 8.798 -0.058 RESID 38 (Y): N 118.000 118.000 116.677 1.323 RESID 38 (Y): HA 6.240 6.240 5.306 0.934 RESID 38 (Y): C 174.000 174.000 173.319 0.681 RESID 38 (Y): CA 55.700 55.700 56.042 -0.342 RESID 38 (Y): CB 44.300 44.300 41.376 2.924 RESID 38 (Y): H 9.530 9.530 8.820 0.710 RESID 39 (R): N 120.600 120.600 125.212 -4.612 RESID 39 (R): HA 5.360 5.360 4.753 0.607 RESID 39 (R): C 175.200 175.200 175.092 0.108 RESID 39 (R): CA 55.100 55.100 55.064 0.036 RESID 39 (R): CB 34.700 34.700 33.539 1.161 RESID 39 (R): H 9.340 9.340 8.367 0.973 RESID 40 (T): N 123.200 123.200 119.324 3.876 RESID 40 (T): HA 5.480 5.480 5.059 0.421 RESID 40 (T): C 173.600 173.600 173.719 -0.119 RESID 40 (T): CA 61.300 61.300 60.474 0.827 RESID 40 (T): CB 70.100 70.100 69.076 1.024 RESID 40 (T): H 9.220 9.220 8.137 1.083 RESID 41 (L): N 128.300 128.300 122.008 6.292 RESID 41 (L): HA 5.280 5.280 5.180 0.100 RESID 41 (L): C 176.700 176.700 175.004 1.696 RESID 41 (L): CA 53.700 53.700 53.133 0.567 RESID 41 (L): CB 44.800 44.800 45.818 -1.018 RESID 41 (L): H 9.770 9.770 7.795 1.975 RESID 42 (H): N 118.700 118.700 120.354 -1.654 RESID 42 (H): HA 4.420 4.420 4.671 -0.251 RESID 42 (H): C 175.700 175.700 176.554 -0.854 RESID 42 (H): CA 57.600 57.600 57.968 -0.368 RESID 42 (H): CB 31.500 31.500 30.445 1.055 RESID 42 (H): H 8.230 8.230 8.674 -0.444 RESID 43 (S): N 115.100 115.100 122.791 -7.691 RESID 43 (S): HA 4.370 4.370 4.266 0.104 RESID 43 (S): C 174.800 174.800 175.481 -0.681 RESID 43 (S): CA 57.900 57.900 61.570 -3.670 RESID 43 (S): CB 63.300 63.300 63.515 -0.215 RESID 43 (S): H 8.740 8.740 8.981 -0.241 RESID 44 (D): N 120.800 120.800 118.628 2.172 RESID 44 (D): HA 4.610 4.610 4.860 -0.250 RESID 44 (D): C 176.200 176.200 176.066 0.134 RESID 44 (D): CA 53.100 53.100 54.077 -0.977 RESID 44 (D): CB 40.900 40.900 41.715 -0.815 RESID 44 (D): H 8.020 8.020 8.509 -0.489 RESID 45 (D): N 118.700 118.700 120.594 -1.894 RESID 45 (D): HA 4.360 4.360 4.463 -0.103 RESID 45 (D): C 177.400 177.400 177.089 0.311 RESID 45 (D): CA 56.300 56.300 56.309 -0.009 RESID 45 (D): CB 40.500 40.500 41.422 -0.922 RESID 45 (D): H 8.140 8.140 8.673 -0.533 RESID 46 (E): N 118.700 118.700 118.744 -0.044 RESID 46 (E): HA 4.120 4.120 4.302 -0.182 RESID 46 (E): C 177.300 177.300 176.870 0.430 RESID 46 (E): CA 57.800 57.800 56.849 0.951 RESID 46 (E): CB 29.700 29.700 30.418 -0.718 RESID 46 (E): H 8.290 8.290 8.350 -0.060 RESID 47 (G): N 109.200 109.200 107.885 1.315 RESID 47 (G): C 174.700 174.700 174.566 0.134 RESID 47 (G): CA 46.800 46.800 45.645 1.155 RESID 47 (G): H 8.000 8.000 8.467 -0.467 RESID 48 (T): N 117.500 117.500 114.372 3.128 RESID 48 (T): HA 3.940 3.940 4.393 -0.453 RESID 48 (T): C 174.500 174.500 174.138 0.362 RESID 48 (T): CA 64.200 64.200 61.559 2.641 RESID 48 (T): CB 68.800 68.800 70.158 -1.358 RESID 48 (T): H 8.730 8.730 7.709 1.021 RESID 49 (V): N 127.100 127.100 128.481 -1.381 RESID 49 (V): HA 4.180 4.180 4.109 0.071 RESID 49 (V): C 176.800 176.800 176.108 0.692 RESID 49 (V): CA 63.000 63.000 61.776 1.224 RESID 49 (V): CB 32.700 32.700 31.963 0.737 RESID 49 (V): H 8.560 8.560 8.544 0.016 RESID 50 (L): N 129.000 129.000 126.822 2.178 RESID 50 (L): HA 4.390 4.390 4.568 -0.178 RESID 50 (L): C 175.700 175.700 176.809 -1.109 RESID 50 (L): CA 57.000 57.000 56.128 0.872 RESID 50 (L): CB 44.200 44.200 42.838 1.362 RESID 50 (L): H 9.270 9.270 8.494 0.776 RESID 51 (D): N 113.700 113.700 118.631 -4.931 RESID 51 (D): HA 5.090 5.090 4.873 0.217 RESID 51 (D): C 174.300 174.300 173.601 0.699 RESID 51 (D): CA 54.500 54.500 53.808 0.692 RESID 51 (D): CB 48.400 48.400 45.172 3.228 RESID 51 (D): H 7.360 7.360 7.856 -0.496 RESID 52 (D): N 120.000 120.000 120.399 -0.399 RESID 52 (D): HA 5.160 5.160 4.706 0.454 RESID 52 (D): C 177.000 177.000 174.752 2.248 RESID 52 (D): CA 53.300 53.300 53.491 -0.191 RESID 52 (D): CB 43.400 43.400 43.304 0.096 RESID 52 (D): H 8.330 8.330 8.229 0.101 RESID 53 (S): N 123.900 123.900 118.041 5.859 RESID 53 (S): HA 4.430 4.430 4.640 -0.210 RESID 53 (S): C 177.300 177.300 175.898 1.402 RESID 53 (S): CA 62.700 62.700 59.698 3.002 RESID 53 (S): CB 61.200 61.200 64.921 -3.721 RESID 53 (S): H 8.930 8.930 8.183 0.747 RESID 54 (R): N 123.800 123.800 121.257 2.543 RESID 54 (R): HA 3.550 3.550 3.663 -0.113 RESID 54 (R): C 179.500 179.500 177.572 1.928 RESID 54 (R): CA 59.700 59.700 57.712 1.988 RESID 54 (R): CB 29.100 29.100 28.477 0.623 RESID 54 (R): H 8.430 8.430 7.969 0.461 RESID 55 (A): N 121.900 121.900 121.754 0.146 RESID 55 (A): HA 4.100 4.100 4.110 -0.010 RESID 55 (A): C 179.100 179.100 178.905 0.195 RESID 55 (A): CA 54.400 54.400 54.224 0.176 RESID 55 (A): CB 18.000 18.000 18.295 -0.295 RESID 55 (A): H 7.460 7.460 8.189 -0.729 RESID 56 (R): N 115.000 115.000 116.678 -1.678 RESID 56 (R): HA 4.430 4.430 4.323 0.107 RESID 56 (R): C 177.300 177.300 177.359 -0.059 RESID 56 (R): CA 56.700 56.700 55.253 1.447 RESID 56 (R): CB 30.900 30.900 30.731 0.169 RESID 56 (R): H 7.490 7.490 7.674 -0.184 RESID 57 (G): N 106.700 106.700 106.930 -0.230 RESID 57 (G): C 173.600 173.600 174.706 -1.106 RESID 57 (G): CA 46.000 46.000 45.456 0.544 RESID 57 (G): H 7.750 7.750 7.711 0.039 RESID 58 (K): N 120.200 120.200 120.763 -0.563 RESID 58 (K): HA 4.850 4.850 4.871 -0.021 RESID 58 (K): C 172.900 172.900 174.628 -1.728 RESID 58 (K): CA 53.800 53.800 52.771 1.029 RESID 58 (K): CB 34.400 34.400 33.547 0.853 RESID 58 (K): H 7.580 7.580 7.923 -0.343 RESID 59 (P): HA 4.050 4.050 4.231 -0.181 RESID 59 (P): C 175.700 175.700 176.586 -0.886 RESID 59 (P): CA 62.400 62.400 62.038 0.362 RESID 59 (P): CB 31.400 31.400 32.076 -0.676 RESID 60 (M): N 121.300 121.300 121.154 0.146 RESID 60 (M): HA 4.350 4.350 4.706 -0.356 RESID 60 (M): C 173.400 173.400 174.707 -1.307 RESID 60 (M): CA 53.600 53.600 54.461 -0.861 RESID 60 (M): CB 31.900 31.900 33.300 -1.400 RESID 60 (M): H 8.300 8.300 8.422 -0.122 RESID 61 (E): N 119.700 119.700 118.396 1.304 RESID 61 (E): HA 5.190 5.190 4.617 0.573 RESID 61 (E): C 175.200 175.200 175.148 0.052 RESID 61 (E): CA 54.000 54.000 55.669 -1.669 RESID 61 (E): CB 32.900 32.900 31.937 0.963 RESID 61 (E): H 7.480 7.480 8.243 -0.763 RESID 62 (L): N 124.200 124.200 127.222 -3.022 RESID 62 (L): HA 4.520 4.520 4.366 0.154 RESID 62 (L): C 174.200 174.200 174.580 -0.380 RESID 62 (L): CA 54.600 54.600 53.596 1.004 RESID 62 (L): CB 47.200 47.200 44.582 2.618 RESID 62 (L): H 9.000 9.000 8.538 0.462 RESID 63 (I): N 125.700 125.700 125.472 0.228 RESID 63 (I): HA 4.860 4.860 4.439 0.421 RESID 63 (I): C 176.200 176.200 176.110 0.090 RESID 63 (I): CA 59.600 59.600 59.685 -0.085 RESID 63 (I): CB 37.600 37.600 38.849 -1.249 RESID 63 (I): H 8.710 8.710 8.394 0.316 RESID 64 (I): N 130.100 130.100 128.200 1.900 RESID 64 (I): HA 3.770 3.770 4.105 -0.335 RESID 64 (I): C 178.100 178.100 176.265 1.835 RESID 64 (I): CA 60.500 60.500 59.981 0.519 RESID 64 (I): CB 35.500 35.500 35.683 -0.183 RESID 64 (I): H 9.170 9.170 8.559 0.611 RESID 65 (G): N 117.300 117.300 116.722 0.578 RESID 65 (G): C 175.600 175.600 174.210 1.390 RESID 65 (G): CA 45.800 45.800 46.260 -0.460 RESID 65 (G): H 9.370 9.370 8.884 0.486 RESID 66 (K): N 119.500 119.500 118.906 0.594 RESID 66 (K): HA 4.500 4.500 4.465 0.035 RESID 66 (K): C 176.300 176.300 176.147 0.153 RESID 66 (K): CA 54.700 54.700 57.106 -2.406 RESID 66 (K): CB 31.000 31.000 32.700 -1.700 RESID 66 (K): H 7.900 7.900 8.312 -0.412 RESID 67 (K): N 119.100 119.100 119.725 -0.625 RESID 67 (K): HA 3.990 3.990 4.366 -0.376 RESID 67 (K): C 176.200 176.200 176.569 -0.369 RESID 67 (K): CA 56.200 56.200 56.725 -0.525 RESID 67 (K): CB 28.800 28.800 33.002 -4.202 RESID 67 (K): H 9.080 9.080 8.123 0.957 RESID 68 (F): N 121.700 121.700 120.404 1.296 RESID 68 (F): HA 4.390 4.390 4.464 -0.074 RESID 68 (F): C 177.700 177.700 176.800 0.900 RESID 68 (F): CA 59.700 59.700 58.398 1.302 RESID 68 (F): CB 40.100 40.100 40.085 0.015 RESID 68 (F): H 8.310 8.310 8.123 0.187 RESID 69 (K): N 122.800 122.800 124.934 -2.134 RESID 69 (K): HA 3.710 3.710 4.348 -0.638 RESID 69 (K): C 173.900 173.900 176.035 -2.135 RESID 69 (K): CA 58.200 58.200 56.837 1.363 RESID 69 (K): CB 32.500 32.500 32.476 0.024 RESID 69 (K): H 7.030 7.030 8.308 -1.278 RESID 70 (L): N 117.500 117.500 124.522 -7.022 RESID 70 (L): HA 4.900 4.900 4.859 0.041 RESID 70 (L): CA 50.600 50.600 52.197 -1.597 RESID 70 (L): CB 42.900 42.900 43.049 -0.149 RESID 70 (L): H 5.740 5.740 7.964 -2.224 RESID 71 (P): HA 4.410 4.410 4.729 -0.319 RESID 71 (P): C 179.300 179.300 178.151 1.149 RESID 71 (P): CA 65.800 65.800 64.477 1.323 RESID 71 (P): CB 32.300 32.300 32.182 0.117 RESID 72 (V): N 116.600 116.600 119.529 -2.929 RESID 72 (V): HA 4.030 4.030 3.790 0.240 RESID 72 (V): C 176.800 176.800 177.206 -0.406 RESID 72 (V): CA 64.200 64.200 66.077 -1.877 RESID 72 (V): CB 30.800 30.800 31.747 -0.948 RESID 72 (V): H 8.870 8.870 8.147 0.723 RESID 73 (W): N 119.900 119.900 119.408 0.492 RESID 73 (W): HA 4.200 4.200 4.122 0.078 RESID 73 (W): C 177.700 177.700 178.359 -0.659 RESID 73 (W): CA 59.500 59.500 60.988 -1.488 RESID 73 (W): CB 28.300 28.300 28.427 -0.127 RESID 73 (W): H 7.800 7.800 7.858 -0.058 RESID 74 (E): N 118.000 118.000 117.667 0.333 RESID 74 (E): HA 3.590 3.590 4.014 -0.424 RESID 74 (E): C 177.100 177.100 179.107 -2.007 RESID 74 (E): CA 60.800 60.800 59.416 1.383 RESID 74 (E): CB 29.300 29.300 29.305 -0.005 RESID 74 (E): H 7.320 7.320 8.259 -0.939 RESID 75 (T): N 114.400 114.400 115.999 -1.599 RESID 75 (T): HA 3.600 3.600 3.965 -0.365 RESID 75 (T): CA 66.100 66.100 66.044 0.056 RESID 75 (T): CB 68.800 68.800 68.555 0.245 RESID 75 (T): H 7.450 7.450 7.497 -0.047 RESID 76 (I): N 112.600 112.600 120.661 -8.061 RESID 76 (I): H 7.830 7.830 8.050 -0.220 RESID 77 (V): N 122.300 122.300 113.829 8.471 RESID 77 (V): HA 3.040 3.040 3.668 -0.628 RESID 77 (V): C 175.700 175.700 177.540 -1.840 RESID 77 (V): CA 66.200 66.200 62.652 3.548 RESID 77 (V): CB 30.700 30.700 30.766 -0.066 RESID 77 (V): H 7.720 7.720 7.409 0.311 RESID 78 (C): N 110.600 110.600 119.911 -9.311 RESID 78 (C): HA 2.130 2.130 2.609 -0.479 RESID 78 (C): C 172.800 172.800 175.927 -3.127 RESID 78 (C): CA 59.900 59.900 60.715 -0.815 RESID 78 (C): CB 26.100 26.100 27.043 -0.943 RESID 78 (C): H 6.270 6.270 7.704 -1.434 RESID 79 (T): N 106.300 106.300 111.085 -4.785 RESID 79 (T): HA 4.480 4.480 4.093 0.387 RESID 79 (T): C 174.400 174.400 174.394 0.006 RESID 79 (T): CA 61.100 61.100 62.647 -1.547 RESID 79 (T): CB 70.800 70.800 69.016 1.784 RESID 79 (T): H 7.000 7.000 7.629 -0.629 RESID 80 (M): N 122.800 122.800 121.091 1.709 RESID 80 (M): HA 4.630 4.630 4.804 -0.174 RESID 80 (M): C 173.300 173.300 174.856 -1.556 RESID 80 (M): CA 56.500 56.500 54.849 1.651 RESID 80 (M): CB 35.800 35.800 35.124 0.676 RESID 80 (M): H 7.440 7.440 7.179 0.261 RESID 81 (R): N 115.000 115.000 120.402 -5.402 RESID 81 (R): HA 4.380 4.380 4.661 -0.281 RESID 81 (R): C 177.300 177.300 175.913 1.387 RESID 81 (R): CA 55.100 55.100 53.957 1.143 RESID 81 (R): CB 33.700 33.700 32.402 1.298 RESID 81 (R): H 7.260 7.260 8.431 -1.171 RESID 82 (E): N 119.400 119.400 120.714 -1.314 RESID 82 (E): HA 3.470 3.470 4.110 -0.640 RESID 82 (E): C 176.300 176.300 176.807 -0.507 RESID 82 (E): CA 60.100 60.100 57.940 2.160 RESID 82 (E): CB 30.100 30.100 29.388 0.712 RESID 82 (E): H 8.760 8.760 8.515 0.245 RESID 83 (G): N 111.800 111.800 112.512 -0.712 RESID 83 (G): C 173.500 173.500 173.860 -0.360 RESID 83 (G): CA 45.500 45.500 44.973 0.527 RESID 83 (G): H 8.240 8.240 8.492 -0.252 RESID 84 (E): N 122.600 122.600 121.083 1.517 RESID 84 (E): HA 4.350 4.350 5.001 -0.651 RESID 84 (E): C 175.200 175.200 174.464 0.736 RESID 84 (E): CA 56.000 56.000 54.925 1.075 RESID 84 (E): CB 33.900 33.900 32.081 1.819 RESID 84 (E): H 7.890 7.890 7.982 -0.092 RESID 85 (I): N 123.800 123.800 126.022 -2.222 RESID 85 (I): HA 5.160 5.160 4.600 0.560 RESID 85 (I): C 175.700 175.700 173.957 1.743 RESID 85 (I): CA 60.400 60.400 60.298 0.102 RESID 85 (I): CB 39.900 39.900 39.341 0.559 RESID 85 (I): H 8.840 8.840 8.563 0.277 RESID 86 (A): N 129.100 129.100 130.334 -1.234 RESID 86 (A): HA 4.880 4.880 4.778 0.102 RESID 86 (A): C 173.600 173.600 174.616 -1.016 RESID 86 (A): CA 50.800 50.800 50.800 0.000 RESID 86 (A): CB 24.200 24.200 22.765 1.435 RESID 86 (A): H 9.110 9.110 8.500 0.610 RESID 87 (Q): N 116.800 116.800 124.687 -7.887 RESID 87 (Q): HA 5.470 5.470 4.876 0.594 RESID 87 (Q): C 174.900 174.900 174.426 0.474 RESID 87 (Q): CA 53.600 53.600 54.215 -0.615 RESID 87 (Q): CB 31.800 31.800 31.347 0.453 RESID 87 (Q): H 8.720 8.720 8.072 0.648 RESID 88 (F): N 120.100 120.100 121.081 -0.981 RESID 88 (F): HA 5.250 5.250 4.868 0.382 RESID 88 (F): C 174.300 174.300 173.471 0.829 RESID 88 (F): CA 55.600 55.600 57.016 -1.416 RESID 88 (F): CB 41.100 41.100 40.174 0.926 RESID 88 (F): H 9.050 9.050 8.126 0.924 RESID 89 (L): N 129.500 129.500 117.447 12.053 RESID 89 (L): HA 4.850 4.850 5.514 -0.664 RESID 89 (L): C 176.600 176.600 176.566 0.034 RESID 89 (L): CA 55.200 55.200 53.940 1.260 RESID 89 (L): CB 42.300 42.300 42.803 -0.503 RESID 89 (L): H 9.000 9.000 8.677 0.323 RESID 90 (C): N 127.300 127.300 118.957 8.343 RESID 90 (C): HA 5.130 5.130 4.809 0.321 RESID 90 (C): C 172.600 172.600 173.979 -1.379 RESID 90 (C): CA 58.800 58.800 57.935 0.865 RESID 90 (C): CB 30.500 30.500 31.688 -1.188 RESID 90 (C): H 9.210 9.210 8.333 0.877 RESID 91 (D): N 119.900 119.900 122.072 -2.172 RESID 91 (D): HA 4.520 4.520 4.684 -0.164 RESID 91 (D): C 175.900 175.900 177.580 -1.680 RESID 91 (D): CA 54.600 54.600 54.577 0.023 RESID 91 (D): CB 43.000 43.000 42.624 0.376 RESID 91 (D): H 8.410 8.410 8.643 -0.233 RESID 92 (I): N 118.600 118.600 123.343 -4.743 RESID 92 (I): HA 3.480 3.480 3.877 -0.397 RESID 92 (I): C 177.900 177.900 176.910 0.990 RESID 92 (I): CA 65.500 65.500 62.691 2.809 RESID 92 (I): CB 38.800 38.800 37.311 1.489 RESID 92 (I): H 8.300 8.300 8.523 -0.223 RESID 93 (K): N 116.400 116.400 119.192 -2.792 RESID 93 (K): HA 4.110 4.110 3.903 0.207 RESID 93 (K): C 177.500 177.500 177.901 -0.401 RESID 93 (K): CA 58.800 58.800 58.892 -0.092 RESID 93 (K): CB 30.800 30.800 31.788 -0.988 RESID 93 (K): H 8.560 8.560 7.682 0.878 RESID 94 (H): N 115.700 115.700 115.796 -0.096 RESID 94 (H): HA 4.780 4.780 4.649 0.131 RESID 94 (H): C 178.400 178.400 176.872 1.528 RESID 94 (H): CA 57.800 57.800 58.096 -0.296 RESID 94 (H): CB 33.600 33.600 31.821 1.779 RESID 94 (H): H 7.880 7.880 7.786 0.094 RESID 95 (V): N 108.600 108.600 116.903 -8.303 RESID 95 (V): HA 4.800 4.800 4.337 0.463 RESID 95 (V): C 177.100 177.100 176.948 0.152 RESID 95 (V): CA 61.100 61.100 62.862 -1.762 RESID 95 (V): CB 32.800 32.800 30.606 2.194 RESID 95 (V): H 8.160 8.160 7.627 0.533 RESID 96 (V): N 125.000 125.000 122.115 2.885 RESID 96 (V): HA 3.990 3.990 3.852 0.138 RESID 96 (V): C 177.500 177.500 176.420 1.080 RESID 96 (V): CA 65.800 65.800 65.754 0.046 RESID 96 (V): CB 32.200 32.200 31.981 0.219 RESID 96 (V): H 7.440 7.440 7.583 -0.143 RESID 97 (L): N 116.800 116.800 113.606 3.194 RESID 97 (L): HA 4.530 4.530 4.549 -0.019 RESID 97 (L): C 177.300 177.300 177.493 -0.193 RESID 97 (L): CA 54.600 54.600 54.342 0.258 RESID 97 (L): CB 42.000 42.000 41.532 0.468 RESID 97 (L): H 8.590 8.590 7.923 0.667 RESID 98 (Y): N 119.500 119.500 123.278 -3.778 RESID 98 (Y): HA 3.860 3.860 4.295 -0.435 RESID 98 (Y): C 172.100 172.100 174.443 -2.343 RESID 98 (Y): CA 64.900 64.900 63.107 1.793 RESID 98 (Y): CB 36.900 36.900 35.814 1.086 RESID 98 (Y): H 8.180 8.180 7.548 0.632 RESID 99 (P): HA 4.000 4.000 4.030 -0.030 RESID 99 (P): C 176.800 176.800 177.822 -1.022 RESID 99 (P): CA 67.400 67.400 65.379 2.021 RESID 99 (P): CB 31.100 31.100 30.702 0.398 RESID 100 (L): N 114.900 114.900 117.010 -2.110 RESID 100 (L): HA 3.930 3.930 4.093 -0.163 RESID 100 (L): C 179.800 179.800 178.778 1.022 RESID 100 (L): CA 58.000 58.000 57.197 0.803 RESID 100 (L): CB 42.200 42.200 41.585 0.615 RESID 100 (L): H 6.990 6.990 6.968 0.022 RESID 101 (V): N 120.400 120.400 118.872 1.528 RESID 101 (V): HA 3.420 3.420 3.781 -0.361 RESID 101 (V): C 178.200 178.200 177.927 0.273 RESID 101 (V): CA 65.800 65.800 64.004 1.796 RESID 101 (V): CB 31.900 31.900 30.976 0.924 RESID 101 (V): H 7.650 7.650 7.816 -0.166 RESID 102 (A): N 123.400 123.400 122.881 0.519 RESID 102 (A): HA 3.690 3.690 3.816 -0.126 RESID 102 (A): C 179.600 179.600 178.579 1.021 RESID 102 (A): CA 55.000 55.000 54.996 0.004 RESID 102 (A): CB 18.100 18.100 18.011 0.089 RESID 102 (A): H 9.090 9.090 7.856 1.234 RESID 103 (K): N 117.600 117.600 115.083 2.517 RESID 103 (K): HA 3.460 3.460 4.237 -0.777 RESID 103 (K): C 178.300 178.300 176.503 1.797 RESID 103 (K): CA 60.700 60.700 56.913 3.787 RESID 103 (K): CB 32.200 32.200 31.496 0.704 RESID 103 (K): H 7.570 7.570 7.907 -0.337 RESID 104 (S): N 113.800 113.800 113.001 0.799 RESID 104 (S): HA 4.350 4.350 4.590 -0.240 RESID 104 (S): C 176.600 176.600 175.362 1.238 RESID 104 (S): CA 61.500 61.500 59.527 1.973 RESID 104 (S): CB 63.000 63.000 64.989 -1.989 RESID 104 (S): H 7.170 7.170 7.858 -0.688 RESID 105 (L): N 121.800 121.800 122.290 -0.490 RESID 105 (L): HA 4.200 4.200 4.101 0.099 RESID 105 (L): C 179.700 179.700 177.542 2.158 RESID 105 (L): CA 57.400 57.400 57.653 -0.253 RESID 105 (L): CB 41.200 41.200 41.506 -0.306 RESID 105 (L): H 8.010 8.010 8.255 -0.245 RESID 106 (R): N 118.200 118.200 119.308 -1.108 RESID 106 (R): HA 4.090 4.090 4.274 -0.184 RESID 106 (R): C 177.500 177.500 176.936 0.564 RESID 106 (R): CA 58.800 58.800 58.028 0.772 RESID 106 (R): CB 31.100 31.100 30.488 0.612 RESID 106 (R): H 8.140 8.140 7.752 0.388 RESID 107 (N): N 117.900 117.900 115.847 2.053 RESID 107 (N): HA 4.690 4.690 4.626 0.064 RESID 107 (N): C 176.200 176.200 177.297 -1.097 RESID 107 (N): CA 54.200 54.200 55.510 -1.310 RESID 107 (N): CB 38.400 38.400 38.498 -0.098 RESID 107 (N): H 7.780 7.780 8.515 -0.735 RESID 108 (I): N 120.800 120.800 121.620 -0.820 RESID 108 (I): HA 4.100 4.100 3.872 0.228 RESID 108 (I): C 176.800 176.800 178.357 -1.557 RESID 108 (I): CA 62.700 62.700 63.389 -0.689 RESID 108 (I): CB 38.500 38.500 36.575 1.925 RESID 108 (I): H 8.040 8.040 8.093 -0.053 RESID 109 (A): N 125.800 125.800 120.510 5.290 RESID 109 (A): HA 4.370 4.370 4.134 0.236 RESID 109 (A): C 177.900 177.900 178.851 -0.951 RESID 109 (A): CA 53.100 53.100 54.039 -0.939 RESID 109 (A): CB 19.200 19.200 18.236 0.964 RESID 109 (A): H 8.110 8.110 7.544 0.566 RESID 110 (V): N 116.500 116.500 117.070 -0.570 RESID 110 (V): HA 4.240 4.240 3.816 0.424 RESID 110 (V): C 176.700 176.700 176.412 0.288 RESID 110 (V): CA 62.300 62.300 64.043 -1.743 RESID 110 (V): CB 32.500 32.500 32.349 0.151 RESID 110 (V): H 7.900 7.900 7.500 0.400 RESID 111 (G): N 111.700 111.700 105.387 6.313 RESID 111 (G): C 174.000 174.000 173.346 0.654 RESID 111 (G): CA 45.500 45.500 45.310 0.190 RESID 111 (G): H 8.300 8.300 7.529 0.771 RESID 112 (K): N 120.400 120.400 124.506 -4.106 RESID 112 (K): HA 4.350 4.350 4.426 -0.076 RESID 112 (K): C 176.000 176.000 175.134 0.866 RESID 112 (K): CA 55.800 55.800 56.124 -0.324 RESID 112 (K): CB 33.500 33.500 32.738 0.762 RESID 112 (K): H 8.140 8.140 8.220 -0.080 RESID 113 (D): N 123.200 123.200 123.875 -0.675 RESID 113 (D): HA 4.840 4.840 5.034 -0.194 RESID 113 (D): C 175.500 175.500 175.590 -0.090 RESID 113 (D): CA 52.300 52.300 51.574 0.726 RESID 113 (D): CB 41.600 41.600 43.693 -2.093 RESID 113 (D): H 8.490 8.490 8.595 -0.105 RESID 114 (P): HA 4.410 4.410 4.376 0.034 RESID 114 (P): C 177.400 177.400 177.257 0.143 RESID 114 (P): CA 64.000 64.000 65.322 -1.322 RESID 114 (P): CB 32.200 32.200 31.915 0.285 RESID 115 (L): N 119.800 119.800 119.988 -0.188 RESID 115 (L): HA 4.290 4.290 4.192 0.098 RESID 115 (L): C 177.700 177.700 178.954 -1.254 RESID 115 (L): CA 55.000 55.000 57.119 -2.119 RESID 115 (L): CB 41.500 41.500 41.360 0.140 RESID 115 (L): H 8.420 8.420 7.774 0.646 RESID 116 (E): N 121.000 121.000 119.239 1.761 RESID 116 (E): HA 4.120 4.120 4.123 -0.003 RESID 116 (E): C 177.400 177.400 177.877 -0.477 RESID 116 (E): CA 57.700 57.700 58.483 -0.783 RESID 116 (E): CB 30.000 30.000 29.684 0.316 RESID 116 (E): H 7.960 7.960 8.433 -0.473 RESID 117 (G): N 110.400 110.400 107.118 3.282 RESID 117 (G): C 174.500 174.500 173.865 0.635 RESID 117 (G): CA 45.600 45.600 45.011 0.589 RESID 117 (G): H 8.530 8.530 7.807 0.723 RESID 118 (Q): N 119.200 119.200 119.161 0.039 RESID 118 (Q): HA 4.350 4.350 3.899 0.451 RESID 118 (Q): CA 56.000 56.000 56.160 -0.160 RESID 118 (Q): CB 29.500 29.500 26.460 3.040 RESID 118 (Q): H 8.110 8.110 8.463 -0.353 RESID 120 (H): HA 4.490 4.490 4.824 -0.334 RESID 120 (H): CA 59.000 59.000 55.199 3.801 RESID 120 (H): CB 28.200 28.200 30.102 -1.902 RESID 121 (C): C 177.700 177.700 175.129 2.571 RESID 122 (C): N 120.900 120.900 121.256 -0.356 RESID 122 (C): HA 4.700 4.700 4.851 -0.151 RESID 122 (C): CA 52.200 52.200 58.154 -5.954 RESID 122 (C): CB 42.600 42.600 27.172 15.428 RESID 122 (C): H 8.020 8.020 8.135 -0.115 RESID 123 (G): C 174.200 174.200 173.667 0.533 RESID 123 (G): CA 45.400 45.400 44.892 0.508 RESID 124 (V): N 119.700 119.700 116.163 3.537 RESID 124 (V): HA 4.070 4.070 3.424 0.646 RESID 124 (V): C 176.300 176.300 174.478 1.822 RESID 124 (V): CA 62.800 62.800 62.093 0.707 RESID 124 (V): CB 32.600 32.600 31.744 0.855 RESID 124 (V): H 8.040 8.040 7.765 0.275 RESID 125 (A): N 126.900 126.900 129.183 -2.283 RESID 125 (A): HA 4.240 4.240 4.470 -0.230 RESID 125 (A): C 177.800 177.800 177.782 0.018 RESID 125 (A): CA 53.000 53.000 51.328 1.672 RESID 125 (A): CB 19.000 19.000 20.197 -1.197 RESID 125 (A): H 8.420 8.420 7.355 1.065 RESID 126 (Q): N 118.900 118.900 120.399 -1.499 RESID 126 (Q): HA 4.270 4.270 4.115 0.155 RESID 126 (Q): CA 56.200 56.200 57.039 -0.839 RESID 126 (Q): CB 29.400 29.400 28.623 0.777 RESID 126 (Q): H 8.220 8.220 8.542 -0.322 RESID 128 (R): HA 4.290 4.290 4.846 -0.556 RESID 128 (R): C 176.300 176.300 175.246 1.054 RESID 128 (R): CA 56.500 56.500 55.706 0.794 RESID 128 (R): CB 31.100 31.100 29.991 1.109 RESID 129 (E): N 121.400 121.400 123.800 -2.400 RESID 129 (E): HA 4.200 4.200 4.464 -0.264 RESID 129 (E): CA 56.900 56.900 56.793 0.107 RESID 129 (E): CB 30.300 30.300 29.950 0.350 RESID 129 (E): H 8.450 8.450 8.652 -0.202 RESID 130 (H): HA 4.620 4.620 4.841 -0.221 RESID 130 (H): CA 56.400 56.400 55.618 0.782 RESID 130 (H): CB 31.200 31.200 29.794 1.407 RESID 131 (S): HA 4.610 4.610 4.661 -0.051 RESID 131 (S): CA 58.300 58.300 58.797 -0.497 RESID 131 (S): CB 61.900 61.900 64.154 -2.255 RESID 132 (S): HA 4.520 4.520 4.578 -0.058 RESID 132 (S): C 175.400 175.400 173.028 2.372 RESID 132 (S): CA 58.200 58.200 58.771 -0.571 RESID 132 (S): CB 63.900 63.900 63.663 0.238 RESID 133 (L): N 126.800 126.800 121.670 5.130 RESID 133 (L): HA 4.350 4.350 4.615 -0.265 RESID 133 (L): C 178.000 178.000 175.590 2.410 RESID 133 (L): CA 55.600 55.600 54.844 0.756 RESID 133 (L): CB 42.500 42.500 44.204 -1.704 RESID 133 (L): H 9.620 9.620 7.784 1.836 RESID 134 (G): N 108.200 108.200 108.469 -0.269 RESID 134 (G): C 173.200 173.200 172.898 0.302 RESID 134 (G): CA 45.200 45.200 45.122 0.078 RESID 134 (G): H 8.670 8.670 7.397 1.273 RESID 135 (H): N 117.400 117.400 116.910 0.490 RESID 135 (H): HA 4.800 4.800 4.861 -0.061 RESID 135 (H): CA 54.800 54.800 55.497 -0.697 RESID 135 (H): CB 33.400 33.400 29.948 3.452 RESID 135 (H): H 7.460 7.460 7.720 -0.260 RESID 136 (A): HA 4.220 4.220 4.358 -0.138 RESID 136 (A): C 179.700 179.700 176.965 2.735 RESID 136 (A): CA 55.600 55.600 52.662 2.938 RESID 136 (A): CB 18.500 18.500 20.405 -1.905 RESID 137 (D): N 117.900 117.900 119.068 -1.168 RESID 137 (D): HA 4.380 4.380 4.564 -0.184 RESID 137 (D): C 179.100 179.100 177.396 1.704 RESID 137 (D): CA 56.000 56.000 56.013 -0.013 RESID 137 (D): CB 38.000 38.000 40.878 -2.878 RESID 137 (D): H 9.040 9.040 8.636 0.404 RESID 138 (L): N 123.000 123.000 116.813 6.187 RESID 138 (L): HA 4.200 4.200 4.376 -0.176 RESID 138 (L): C 178.800 178.800 178.455 0.345 RESID 138 (L): CA 57.000 57.000 57.090 -0.090 RESID 138 (L): CB 41.300 41.300 41.892 -0.592 RESID 138 (L): H 7.980 7.980 7.957 0.023 RESID 139 (D): N 120.800 120.800 119.943 0.857 RESID 139 (D): HA 4.480 4.480 4.448 0.032 RESID 139 (D): C 179.200 179.200 177.193 2.007 RESID 139 (D): CA 57.700 57.700 55.335 2.365 RESID 139 (D): CB 39.800 39.800 40.655 -0.855 RESID 139 (D): H 8.560 8.560 8.271 0.289 RESID 140 (A): N 122.100 122.100 120.585 1.515 RESID 140 (A): HA 4.190 4.190 4.128 0.062 RESID 140 (A): C 180.500 180.500 179.129 1.371 RESID 140 (A): CA 55.200 55.200 54.575 0.625 RESID 140 (A): CB 17.900 17.900 18.518 -0.618 RESID 140 (A): H 7.930 7.930 8.179 -0.249 RESID 141 (L): N 119.100 119.100 117.078 2.022 RESID 141 (L): HA 4.180 4.180 4.240 -0.060 RESID 141 (L): C 178.400 178.400 177.878 0.522 RESID 141 (L): CA 56.900 56.900 56.523 0.377 RESID 141 (L): CB 42.200 42.200 41.799 0.401 RESID 141 (L): H 7.390 7.390 7.541 -0.151 RESID 142 (Q): N 117.100 117.100 115.551 1.549 RESID 142 (Q): HA 4.110 4.110 4.007 0.103 RESID 142 (Q): C 177.900 177.900 177.628 0.272 RESID 142 (Q): CA 58.600 58.600 57.934 0.666 RESID 142 (Q): CB 28.800 28.800 28.571 0.229 RESID 142 (Q): H 8.040 8.040 8.344 -0.304 RESID 143 (Q): N 115.000 115.000 116.265 -1.265 RESID 143 (Q): HA 4.150 4.150 4.316 -0.166 RESID 143 (Q): C 176.100 176.100 175.828 0.272 RESID 143 (Q): CA 57.200 57.200 56.361 0.839 RESID 143 (Q): CB 29.400 29.400 29.905 -0.505 RESID 143 (Q): H 7.480 7.480 8.237 -0.757 RESID 144 (N): N 116.000 116.000 117.001 -1.001 RESID 144 (N): HA 5.110 5.110 5.109 0.001 RESID 144 (N): C 169.800 169.800 172.883 -3.083 RESID 144 (N): CA 51.100 51.100 50.857 0.243 RESID 144 (N): CB 39.700 39.700 40.112 -0.412 RESID 144 (N): H 7.690 7.690 8.000 -0.310 RESID 145 (P): HA 4.580 4.580 4.633 -0.053 RESID 145 (P): C 176.200 176.200 175.784 0.416 RESID 145 (P): CA 64.200 64.200 63.228 0.972 RESID 145 (P): CB 32.700 32.700 32.241 0.459 RESID 146 (Q): N 118.600 118.600 120.549 -1.949 RESID 146 (Q): HA 4.810 4.810 4.719 0.091 RESID 146 (Q): CA 53.000 53.000 52.597 0.403 RESID 146 (Q): CB 32.200 32.200 30.677 1.523 RESID 146 (Q): H 8.190 8.190 8.062 0.128 RESID 147 (P): HA 4.410 4.410 4.740 -0.330 RESID 147 (P): C 176.200 176.200 175.354 0.846 RESID 147 (P): CA 63.700 63.700 62.967 0.733 RESID 147 (P): CB 32.300 32.300 32.675 -0.375 RESID 148 (L): N 118.100 118.100 123.733 -5.633 RESID 148 (L): HA 4.850 4.850 4.514 0.336 RESID 148 (L): C 175.000 175.000 176.631 -1.631 RESID 148 (L): CA 52.500 52.500 53.401 -0.901 RESID 148 (L): CB 46.900 46.900 43.903 2.997 RESID 148 (L): H 7.210 7.210 8.033 -0.823 RESID 149 (I): N 119.200 119.200 119.268 -0.068 RESID 149 (I): HA 4.860 4.860 4.295 0.565 RESID 149 (I): C 175.500 175.500 174.776 0.724 RESID 149 (I): CA 59.500 59.500 60.316 -0.816 RESID 149 (I): CB 40.300 40.300 38.152 2.148 RESID 149 (I): H 8.430 8.430 8.108 0.322 RESID 150 (F): N 122.900 122.900 124.408 -1.508 RESID 150 (F): HA 5.790 5.790 4.739 1.052 RESID 150 (F): C 174.900 174.900 174.547 0.353 RESID 150 (F): CA 56.100 56.100 56.569 -0.469 RESID 150 (F): CB 40.700 40.700 40.228 0.472 RESID 150 (F): H 8.870 8.870 8.669 0.201 RESID 151 (H): N 130.500 130.500 126.319 4.181 RESID 151 (H): HA 5.060 5.060 4.662 0.398 RESID 151 (H): C 174.500 174.500 174.478 0.022 RESID 151 (H): CA 56.500 56.500 55.112 1.387 RESID 151 (H): CB 32.900 32.900 30.133 2.767 RESID 151 (H): H 10.150 10.150 8.764 1.386 RESID 152 (M): N 125.100 125.100 126.407 -1.307 RESID 152 (M): HA 5.430 5.430 5.194 0.236 RESID 152 (M): C 174.000 174.000 175.166 -1.166 RESID 152 (M): CA 53.600 53.600 52.520 1.080 RESID 152 (M): CB 37.400 37.400 33.315 4.085 RESID 152 (M): H 9.170 9.170 7.946 1.224 RESID 153 (E): N 122.400 122.400 123.716 -1.316 RESID 153 (E): HA 5.060 5.060 4.760 0.300 RESID 153 (E): C 175.200 175.200 175.129 0.071 RESID 153 (E): CA 53.900 53.900 55.266 -1.365 RESID 153 (E): CB 31.600 31.600 32.352 -0.752 RESID 153 (E): H 9.000 9.000 8.727 0.273 RESID 154 (M): N 125.100 125.100 127.717 -2.617 RESID 154 (M): HA 4.810 4.810 4.522 0.288 RESID 154 (M): C 175.900 175.900 174.931 0.969 RESID 154 (M): CA 55.000 55.000 55.510 -0.510 RESID 154 (M): CB 30.300 30.300 33.253 -2.953 RESID 154 (M): H 8.810 8.810 8.537 0.273 RESID 155 (L): N 132.100 132.100 123.301 8.799 RESID 155 (L): HA 4.530 4.530 4.854 -0.324 RESID 155 (L): C 177.700 177.700 176.993 0.707 RESID 155 (L): CA 56.800 56.800 54.839 1.961 RESID 155 (L): CB 42.100 42.100 42.924 -0.824 RESID 155 (L): H 9.290 9.290 8.166 1.124 RESID 156 (K): N 116.500 116.500 120.117 -3.617 RESID 156 (K): HA 4.670 4.670 4.705 -0.035 RESID 156 (K): C 173.200 173.200 173.856 -0.656 RESID 156 (K): CA 56.000 56.000 55.203 0.797 RESID 156 (K): CB 36.300 36.300 37.053 -0.753 RESID 156 (K): H 7.920 7.920 7.761 0.159 RESID 157 (V): N 124.800 124.800 123.933 0.867 RESID 157 (V): HA 4.700 4.700 4.923 -0.223 RESID 157 (V): C 175.500 175.500 174.147 1.353 RESID 157 (V): CA 62.500 62.500 60.315 2.185 RESID 157 (V): CB 33.600 33.600 34.293 -0.693 RESID 157 (V): H 9.230 9.230 8.280 0.950 RESID 158 (E): N 126.300 126.300 128.175 -1.875 RESID 158 (E): HA 4.760 4.760 4.589 0.171 RESID 158 (E): C 175.000 175.000 174.781 0.219 RESID 158 (E): CA 54.600 54.600 54.824 -0.224 RESID 158 (E): CB 34.000 34.000 34.012 -0.012 RESID 158 (E): H 9.050 9.050 8.749 0.301 RESID 159 (S): N 120.600 120.600 119.680 0.920 RESID 159 (S): HA 4.430 4.430 4.640 -0.210 RESID 159 (S): C 171.900 171.900 172.573 -0.673 RESID 159 (S): CA 58.400 58.400 56.444 1.956 RESID 159 (S): CB 61.900 61.900 63.213 -1.313 RESID 159 (S): H 8.840 8.840 8.703 0.137 RESID 160 (P): HA 4.290 4.290 4.590 -0.300 RESID 160 (P): C 177.400 177.400 176.732 0.668 RESID 160 (P): CA 64.200 64.200 64.083 0.117 RESID 160 (P): CB 31.700 31.700 30.924 0.776 RESID 161 (G): N 110.400 110.400 114.736 -4.336 RESID 161 (G): C 175.600 175.600 174.902 0.698 RESID 161 (G): CA 45.400 45.400 45.655 -0.255 RESID 161 (G): H 8.440 8.440 8.506 -0.066 RESID 162 (T): N 108.200 108.200 117.865 -9.665 RESID 162 (T): HA 4.470 4.470 4.466 0.004 RESID 162 (T): C 173.400 173.400 175.707 -2.307 RESID 162 (T): CA 62.400 62.400 62.850 -0.450 RESID 162 (T): CB 70.300 70.300 70.343 -0.042 RESID 162 (T): H 7.600 7.600 8.162 -0.562 RESID 163 (Y): N 117.900 117.900 121.699 -3.799 RESID 163 (Y): HA 4.940 4.940 4.487 0.453 RESID 163 (Y): C 174.300 174.300 175.326 -1.026 RESID 163 (Y): CA 54.700 54.700 55.544 -0.844 RESID 163 (Y): CB 40.300 40.300 38.583 1.717 RESID 163 (Y): H 7.070 7.070 7.744 -0.674 RESID 164 (Q): N 121.900 121.900 121.347 0.553 RESID 164 (Q): HA 4.260 4.260 4.149 0.111 RESID 164 (Q): C 175.500 175.500 174.727 0.773 RESID 164 (Q): CA 55.700 55.700 55.644 0.056 RESID 164 (Q): CB 29.500 29.500 27.872 1.628 RESID 164 (Q): H 8.720 8.720 8.625 0.095 RESID 165 (Q): N 125.000 125.000 124.550 0.450 RESID 165 (Q): HA 4.390 4.390 3.648 0.742 RESID 165 (Q): C 174.600 174.600 174.859 -0.259 RESID 165 (Q): CA 55.900 55.900 55.475 0.425 RESID 165 (Q): CB 30.200 30.200 29.624 0.576 RESID 165 (Q): H 8.640 8.640 8.114 0.526 N HA C CA CB H RESID 3 (D): ----- -0.009 -0.217 -0.661 0.572 ----- RESID 4 (I): 0.236 -0.089 -0.671 0.862 0.716 -0.028 RESID 5 (I): -0.745 0.089 1.534 0.252 -0.512 -0.086 RESID 6 (A): 3.479 -0.015 0.627 -0.062 0.543 -0.258 RESID 7 (R): 1.767 -0.007 1.742 0.832 0.441 0.543 RESID 8 (L): 1.635 -0.016 0.175 0.987 -0.730 0.399 RESID 9 (R): 1.042 -0.140 2.036 0.639 -0.161 0.461 RESID 10 (E): 1.765 -0.055 -0.083 0.830 0.652 0.150 RESID 11 (D): -1.423 0.620 0.409 -0.353 1.695 0.098 RESID 12 (G): 0.385 ----- -0.685 2.259 ----- 0.345 RESID 13 (I): 0.219 0.532 0.961 0.079 1.939 0.395 RESID 14 (Q): 5.687 0.039 1.016 -0.700 -2.410 1.030 RESID 15 (K): 3.232 1.529 -0.799 0.975 2.026 0.486 RESID 16 (R): 3.867 0.142 0.988 -0.556 0.414 0.870 RESID 17 (V): 2.917 -0.437 -0.160 2.972 -2.303 0.746 RESID 18 (I): 3.158 -0.126 -0.523 -1.214 -0.387 0.178 RESID 19 (Q): 1.816 -0.012 -0.255 0.259 2.973 0.526 RESID 20 (E): 1.226 -0.067 0.844 0.218 -0.683 0.021 RESID 21 (G): -2.964 ----- -2.671 -1.243 ----- 0.972 RESID 22 (R): -3.628 0.246 -0.422 -1.619 2.590 0.596 RESID 23 (G): 1.306 ----- 0.716 0.599 ----- 0.322 RESID 24 (E): -0.861 -0.166 1.427 -0.485 0.120 0.061 RESID 25 (L): -0.151 -0.431 -0.434 2.066 0.545 0.283 RESID 26 (P): ----- -0.313 -3.095 0.492 -1.505 ----- RESID 27 (D): -0.218 0.003 -0.002 -1.311 -1.140 -0.228 RESID 28 (F): 2.440 -0.091 1.131 1.133 1.619 -0.060 RESID 29 (Q): -0.821 -0.175 1.784 1.639 -1.117 0.641 RESID 30 (D): 2.563 -0.331 -0.023 1.559 0.933 0.565 RESID 31 (G): -0.965 ----- 2.388 0.226 ----- 0.134 RESID 32 (T): 8.005 0.221 -0.858 3.686 -1.108 1.182 RESID 33 (K): -1.029 0.433 -0.104 0.029 1.785 0.829 RESID 34 (A): 3.064 0.563 -0.997 -0.571 1.588 1.018 RESID 35 (T): -2.837 0.397 0.195 0.083 0.094 0.439 RESID 36 (F): -1.208 0.361 0.166 -0.345 0.783 0.746 RESID 37 (H): 0.458 0.333 1.174 -0.356 0.855 -0.058 RESID 38 (Y): 1.323 0.934 0.681 -0.342 2.924 0.710 RESID 39 (R): -4.612 0.607 0.108 0.036 1.161 0.973 RESID 40 (T): 3.876 0.421 -0.119 0.827 1.024 1.083 RESID 41 (L): 6.292 0.100 1.696 0.567 -1.018 1.975 RESID 42 (H): -1.654 -0.251 -0.854 -0.368 1.055 -0.444 RESID 43 (S): -7.691 0.104 -0.681 -3.670 -0.215 -0.241 RESID 44 (D): 2.172 -0.250 0.134 -0.977 -0.815 -0.489 RESID 45 (D): -1.894 -0.103 0.311 -0.009 -0.922 -0.533 RESID 46 (E): -0.044 -0.182 0.430 0.951 -0.718 -0.060 RESID 47 (G): 1.315 ----- 0.134 1.155 ----- -0.467 RESID 48 (T): 3.128 -0.453 0.362 2.641 -1.358 1.021 RESID 49 (V): -1.381 0.071 0.692 1.224 0.737 0.016 RESID 50 (L): 2.178 -0.178 -1.109 0.872 1.362 0.776 RESID 51 (D): -4.931 0.217 0.699 0.692 3.228 -0.496 RESID 52 (D): -0.399 0.454 2.248 -0.191 0.096 0.101 RESID 53 (S): 5.859 -0.210 1.402 3.002 -3.721 0.747 RESID 54 (R): 2.543 -0.113 1.928 1.988 0.623 0.461 RESID 55 (A): 0.146 -0.010 0.195 0.176 -0.295 -0.729 RESID 56 (R): -1.678 0.107 -0.059 1.447 0.169 -0.184 RESID 57 (G): -0.230 ----- -1.106 0.544 ----- 0.039 RESID 58 (K): -0.563 -0.021 -1.728 1.029 0.853 -0.343 RESID 59 (P): ----- -0.181 -0.886 0.362 -0.676 ----- RESID 60 (M): 0.146 -0.356 -1.307 -0.861 -1.400 -0.122 RESID 61 (E): 1.304 0.573 0.052 -1.669 0.963 -0.763 RESID 62 (L): -3.022 0.154 -0.380 1.004 2.618 0.462 RESID 63 (I): 0.228 0.421 0.090 -0.085 -1.249 0.316 RESID 64 (I): 1.900 -0.335 1.835 0.519 -0.183 0.611 RESID 65 (G): 0.578 ----- 1.390 -0.460 ----- 0.486 RESID 66 (K): 0.594 0.035 0.153 -2.406 -1.700 -0.412 RESID 67 (K): -0.625 -0.376 -0.369 -0.525 -4.202 0.957 RESID 68 (F): 1.296 -0.074 0.900 1.302 0.015 0.187 RESID 69 (K): -2.134 -0.638 -2.135 1.363 0.024 -1.278 RESID 70 (L): -7.022 0.041 ----- -1.597 -0.149 -2.224 RESID 71 (P): ----- -0.319 1.149 1.323 0.117 ----- RESID 72 (V): -2.929 0.240 -0.406 -1.877 -0.948 0.723 RESID 73 (W): 0.492 0.078 -0.659 -1.488 -0.127 -0.058 RESID 74 (E): 0.333 -0.424 -2.007 1.383 -0.005 -0.939 RESID 75 (T): -1.599 -0.365 ----- 0.056 0.245 -0.047 RESID 76 (I): -8.061 ----- ----- ----- ----- -0.220 RESID 77 (V): 8.471 -0.628 -1.840 3.548 -0.066 0.311 RESID 78 (C): -9.311 -0.479 -3.127 -0.815 -0.943 -1.434 RESID 79 (T): -4.785 0.387 0.006 -1.547 1.784 -0.629 RESID 80 (M): 1.709 -0.174 -1.556 1.651 0.676 0.261 RESID 81 (R): -5.402 -0.281 1.387 1.143 1.298 -1.171 RESID 82 (E): -1.314 -0.640 -0.507 2.160 0.712 0.245 RESID 83 (G): -0.712 ----- -0.360 0.527 ----- -0.252 RESID 84 (E): 1.517 -0.651 0.736 1.075 1.819 -0.092 RESID 85 (I): -2.222 0.560 1.743 0.102 0.559 0.277 RESID 86 (A): -1.234 0.102 -1.016 0.000 1.435 0.610 RESID 87 (Q): -7.887 0.594 0.474 -0.615 0.453 0.648 RESID 88 (F): -0.981 0.382 0.829 -1.416 0.926 0.924 RESID 89 (L): 12.053 -0.664 0.034 1.260 -0.503 0.323 RESID 90 (C): 8.343 0.321 -1.379 0.865 -1.188 0.877 RESID 91 (D): -2.172 -0.164 -1.680 0.023 0.376 -0.233 RESID 92 (I): -4.743 -0.397 0.990 2.809 1.489 -0.223 RESID 93 (K): -2.792 0.207 -0.401 -0.092 -0.988 0.878 RESID 94 (H): -0.096 0.131 1.528 -0.296 1.779 0.094 RESID 95 (V): -8.303 0.463 0.152 -1.762 2.194 0.533 RESID 96 (V): 2.885 0.138 1.080 0.046 0.219 -0.143 RESID 97 (L): 3.194 -0.019 -0.193 0.258 0.468 0.667 RESID 98 (Y): -3.778 -0.435 -2.343 1.793 1.086 0.632 RESID 99 (P): ----- -0.030 -1.022 2.021 0.398 ----- RESID 100 (L): -2.110 -0.163 1.022 0.803 0.615 0.022 RESID 101 (V): 1.528 -0.361 0.273 1.796 0.924 -0.166 RESID 102 (A): 0.519 -0.126 1.021 0.004 0.089 1.234 RESID 103 (K): 2.517 -0.777 1.797 3.787 0.704 -0.337 RESID 104 (S): 0.799 -0.240 1.238 1.973 -1.989 -0.688 RESID 105 (L): -0.490 0.099 2.158 -0.253 -0.306 -0.245 RESID 106 (R): -1.108 -0.184 0.564 0.772 0.612 0.388 RESID 107 (N): 2.053 0.064 -1.097 -1.310 -0.098 -0.735 RESID 108 (I): -0.820 0.228 -1.557 -0.689 1.925 -0.053 RESID 109 (A): 5.290 0.236 -0.951 -0.939 0.964 0.566 RESID 110 (V): -0.570 0.424 0.288 -1.743 0.151 0.400 RESID 111 (G): 6.313 ----- 0.654 0.190 ----- 0.771 RESID 112 (K): -4.106 -0.076 0.866 -0.324 0.762 -0.080 RESID 113 (D): -0.675 -0.194 -0.090 0.726 -2.093 -0.105 RESID 114 (P): ----- 0.034 0.143 -1.322 0.285 ----- RESID 115 (L): -0.188 0.098 -1.254 -2.119 0.140 0.646 RESID 116 (E): 1.761 -0.003 -0.477 -0.783 0.316 -0.473 RESID 117 (G): 3.282 ----- 0.635 0.589 ----- 0.723 RESID 118 (Q): 0.039 0.451 ----- -0.160 3.040 -0.353 RESID 120 (H): ----- -0.334 ----- 3.801 -1.902 ----- RESID 121 (C): ----- ----- 2.571 ----- ----- ----- RESID 122 (C): -0.356 -0.151 ----- -5.954 15.428 -0.115 RESID 123 (G): ----- ----- 0.533 0.508 ----- ----- RESID 124 (V): 3.537 0.646 1.822 0.707 0.855 0.275 RESID 125 (A): -2.283 -0.230 0.018 1.672 -1.197 1.065 RESID 126 (Q): -1.499 0.155 ----- -0.839 0.777 -0.322 RESID 128 (R): ----- -0.556 1.054 0.794 1.109 ----- RESID 129 (E): -2.400 -0.264 ----- 0.107 0.350 -0.202 RESID 130 (H): ----- -0.221 ----- 0.782 1.407 ----- RESID 131 (S): ----- -0.051 ----- -0.497 -2.255 ----- RESID 132 (S): ----- -0.058 2.372 -0.571 0.238 ----- RESID 133 (L): 5.130 -0.265 2.410 0.756 -1.704 1.836 RESID 134 (G): -0.269 ----- 0.302 0.078 ----- 1.273 RESID 135 (H): 0.490 -0.061 ----- -0.697 3.452 -0.260 RESID 136 (A): ----- -0.138 2.735 2.938 -1.905 ----- RESID 137 (D): -1.168 -0.184 1.704 -0.013 -2.878 0.404 RESID 138 (L): 6.187 -0.176 0.345 -0.090 -0.592 0.023 RESID 139 (D): 0.857 0.032 2.007 2.365 -0.855 0.289 RESID 140 (A): 1.515 0.062 1.371 0.625 -0.618 -0.249 RESID 141 (L): 2.022 -0.060 0.522 0.377 0.401 -0.151 RESID 142 (Q): 1.549 0.103 0.272 0.666 0.229 -0.304 RESID 143 (Q): -1.265 -0.166 0.272 0.839 -0.505 -0.757 RESID 144 (N): -1.001 0.001 -3.083 0.243 -0.412 -0.310 RESID 145 (P): ----- -0.053 0.416 0.972 0.459 ----- RESID 146 (Q): -1.949 0.091 ----- 0.403 1.523 0.128 RESID 147 (P): ----- -0.330 0.846 0.733 -0.375 ----- RESID 148 (L): -5.633 0.336 -1.631 -0.901 2.997 -0.823 RESID 149 (I): -0.068 0.565 0.724 -0.816 2.148 0.322 RESID 150 (F): -1.508 1.052 0.353 -0.469 0.472 0.201 RESID 151 (H): 4.181 0.398 0.022 1.387 2.767 1.386 RESID 152 (M): -1.307 0.236 -1.166 1.080 4.085 1.224 RESID 153 (E): -1.316 0.300 0.071 -1.365 -0.752 0.273 RESID 154 (M): -2.617 0.288 0.969 -0.510 -2.953 0.273 RESID 155 (L): 8.799 -0.324 0.707 1.961 -0.824 1.124 RESID 156 (K): -3.617 -0.035 -0.656 0.797 -0.753 0.159 RESID 157 (V): 0.867 -0.223 1.353 2.185 -0.693 0.950 RESID 158 (E): -1.875 0.171 0.219 -0.224 -0.012 0.301 RESID 159 (S): 0.920 -0.210 -0.673 1.956 -1.313 0.137 RESID 160 (P): ----- -0.300 0.668 0.117 0.776 ----- RESID 161 (G): -4.336 ----- 0.698 -0.255 ----- -0.066 RESID 162 (T): -9.665 0.004 -2.307 -0.450 -0.042 -0.562 RESID 163 (Y): -3.799 0.453 -1.026 -0.844 1.717 -0.674 RESID 164 (Q): 0.553 0.111 0.773 0.056 1.628 0.095 RESID 165 (Q): 0.450 0.742 -0.259 0.425 0.576 0.526 DATA CS_STAT_INFO N RMS: 3.498 ppm Count: 144 Average Difference: -0.030 +/- 3.511 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 173 Average Difference: -0.035 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 1.206 ppm Count: 149 Average Difference: -0.176 +/- 1.197 ppm DATA CS_STAT_INFO CA RMS: 1.383 ppm Count: 160 Average Difference: -0.306 +/- 1.353 ppm DATA CS_STAT_INFO CB RMS: 1.902 ppm Count: 147 Average Difference: -0.341 +/- 1.878 ppm DATA CS_STAT_INFO HN RMS: 0.651 ppm Count: 144 Average Difference: -0.187 +/- 0.625 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 3.970 3.970 4.586 -0.616 RESID 2 (A): CA 51.900 51.900 52.170 -0.270 RESID 2 (A): CB 20.300 20.300 20.020 0.280 RESID 3 (D): HA 4.730 4.730 4.770 -0.040 RESID 3 (D): C 176.300 176.300 176.289 0.011 RESID 3 (D): CA 53.600 53.600 54.253 -0.653 RESID 3 (D): CB 41.500 41.500 41.149 0.351 RESID 4 (I): N 123.600 123.600 123.249 0.351 RESID 4 (I): HA 3.840 3.840 3.954 -0.114 RESID 4 (I): C 176.900 176.900 177.500 -0.600 RESID 4 (I): CA 63.800 63.800 62.797 1.002 RESID 4 (I): CB 38.500 38.500 37.935 0.565 RESID 4 (I): H 8.430 8.430 8.461 -0.031 RESID 5 (I): N 120.000 120.000 120.683 -0.683 RESID 5 (I): HA 3.740 3.740 3.679 0.061 RESID 5 (I): C 179.400 179.400 177.893 1.507 RESID 5 (I): CA 64.200 64.200 63.963 0.237 RESID 5 (I): CB 35.800 35.800 36.299 -0.499 RESID 5 (I): H 7.840 7.840 7.957 -0.117 RESID 6 (A): N 124.500 124.500 120.595 3.905 RESID 6 (A): HA 4.100 4.100 4.169 -0.069 RESID 6 (A): C 180.000 180.000 179.287 0.713 RESID 6 (A): CA 55.100 55.100 55.100 0.000 RESID 6 (A): CB 18.500 18.500 18.027 0.473 RESID 6 (A): H 8.040 8.040 8.372 -0.332 RESID 7 (R): N 119.200 119.200 116.935 2.265 RESID 7 (R): HA 4.090 4.090 4.213 -0.123 RESID 7 (R): C 179.800 179.800 177.624 2.176 RESID 7 (R): CA 59.200 59.200 57.921 1.279 RESID 7 (R): CB 30.000 30.000 29.706 0.294 RESID 7 (R): H 8.080 8.080 7.302 0.778 RESID 8 (L): N 120.100 120.100 118.841 1.259 RESID 8 (L): HA 4.100 4.100 4.248 -0.148 RESID 8 (L): C 179.400 179.400 179.086 0.314 RESID 8 (L): CA 58.100 58.100 56.669 1.431 RESID 8 (L): CB 41.000 41.000 41.990 -0.990 RESID 8 (L): H 8.220 8.220 8.061 0.159 RESID 9 (R): N 120.700 120.700 119.744 0.956 RESID 9 (R): HA 4.010 4.010 4.174 -0.164 RESID 9 (R): C 180.800 180.800 177.974 2.826 RESID 9 (R): CA 59.800 59.800 58.696 1.104 RESID 9 (R): CB 29.800 29.800 29.590 0.210 RESID 9 (R): H 8.010 8.010 7.789 0.221 RESID 10 (E): N 119.700 119.700 118.291 1.409 RESID 10 (E): HA 4.150 4.150 4.290 -0.140 RESID 10 (E): C 176.900 176.900 176.876 0.024 RESID 10 (E): CA 58.700 58.700 57.271 1.429 RESID 10 (E): CB 29.400 29.400 28.765 0.635 RESID 10 (E): H 7.970 7.970 8.082 -0.112 RESID 11 (D): N 117.800 117.800 119.403 -1.603 RESID 11 (D): HA 5.210 5.210 4.627 0.583 RESID 11 (D): C 177.000 177.000 176.523 0.477 RESID 11 (D): CA 53.300 53.300 53.649 -0.349 RESID 11 (D): CB 42.700 42.700 40.542 2.158 RESID 11 (D): H 7.630 7.630 7.541 0.089 RESID 12 (G): N 107.600 107.600 107.490 0.110 RESID 12 (G): C 173.800 173.800 174.591 -0.791 RESID 12 (G): CA 47.600 47.600 45.925 1.675 RESID 12 (G): H 8.010 8.010 7.881 0.129 RESID 13 (I): N 120.200 120.200 120.105 0.095 RESID 13 (I): HA 4.880 4.880 4.290 0.590 RESID 13 (I): C 175.000 175.000 174.067 0.933 RESID 13 (I): CA 60.400 60.400 60.231 0.169 RESID 13 (I): CB 40.900 40.900 38.662 2.238 RESID 13 (I): H 8.000 8.000 7.626 0.374 RESID 14 (Q): N 126.100 126.100 121.400 4.700 RESID 14 (Q): HA 4.570 4.570 4.481 0.089 RESID 14 (Q): C 174.900 174.900 173.917 0.983 RESID 14 (Q): CA 54.100 54.100 54.701 -0.601 RESID 14 (Q): CB 29.700 29.700 32.617 -2.917 RESID 14 (Q): H 9.130 9.130 7.901 1.229 RESID 15 (K): N 127.900 127.900 123.864 4.036 RESID 15 (K): HA 4.690 4.690 2.999 1.691 RESID 15 (K): C 174.600 174.600 175.141 -0.541 RESID 15 (K): CA 55.500 55.500 54.380 1.120 RESID 15 (K): CB 34.900 34.900 33.297 1.603 RESID 15 (K): H 8.670 8.670 8.136 0.534 RESID 16 (R): N 128.000 128.000 123.430 4.570 RESID 16 (R): HA 4.470 4.470 4.448 0.022 RESID 16 (R): C 174.900 174.900 173.821 1.079 RESID 16 (R): CA 55.000 55.000 55.517 -0.517 RESID 16 (R): CB 33.300 33.300 32.760 0.540 RESID 16 (R): H 8.800 8.800 8.343 0.457 RESID 17 (V): N 127.300 127.300 125.157 2.143 RESID 17 (V): HA 3.640 3.640 4.108 -0.468 RESID 17 (V): C 175.400 175.400 175.612 -0.212 RESID 17 (V): CA 64.700 64.700 61.886 2.814 RESID 17 (V): CB 31.600 31.600 33.743 -2.143 RESID 17 (V): H 9.080 9.080 8.416 0.664 RESID 18 (I): N 131.000 131.000 127.862 3.138 RESID 18 (I): HA 3.990 3.990 4.030 -0.040 RESID 18 (I): C 175.800 175.800 176.421 -0.621 RESID 18 (I): CA 61.900 61.900 63.194 -1.294 RESID 18 (I): CB 38.300 38.300 38.499 -0.199 RESID 18 (I): H 8.860 8.860 8.689 0.171 RESID 19 (Q): N 120.600 120.600 119.069 1.531 RESID 19 (Q): HA 4.570 4.570 4.559 0.011 RESID 19 (Q): C 174.200 174.200 174.517 -0.317 RESID 19 (Q): CA 54.700 54.700 54.414 0.286 RESID 19 (Q): CB 33.400 33.400 30.092 3.308 RESID 19 (Q): H 8.260 8.260 7.735 0.525 RESID 20 (E): N 126.600 126.600 126.597 0.003 RESID 20 (E): HA 4.150 4.150 4.230 -0.080 RESID 20 (E): C 177.800 177.800 176.686 1.114 RESID 20 (E): CA 57.100 57.100 56.701 0.399 RESID 20 (E): CB 30.100 30.100 29.820 0.280 RESID 20 (E): H 8.880 8.880 8.892 -0.012 RESID 21 (G): N 109.100 109.100 113.479 -4.379 RESID 21 (G): C 171.600 171.600 174.194 -2.594 RESID 21 (G): CA 43.600 43.600 45.113 -1.513 RESID 21 (G): H 9.540 9.540 8.161 1.379 RESID 22 (R): N 117.200 117.200 120.656 -3.456 RESID 22 (R): HA 4.690 4.690 4.616 0.074 RESID 22 (R): C 176.200 176.200 175.879 0.321 RESID 22 (R): CA 54.400 54.400 54.724 -0.324 RESID 22 (R): CB 33.200 33.200 33.030 0.170 RESID 22 (R): H 8.500 8.500 7.905 0.595 RESID 23 (G): N 108.200 108.200 110.277 -2.077 RESID 23 (G): C 174.100 174.100 173.310 0.790 RESID 23 (G): CA 45.100 45.100 44.636 0.464 RESID 23 (G): H 8.600 8.600 8.512 0.088 RESID 24 (E): N 120.000 120.000 120.996 -0.996 RESID 24 (E): HA 4.420 4.420 4.484 -0.064 RESID 24 (E): C 177.000 177.000 176.064 0.936 RESID 24 (E): CA 54.800 54.800 55.184 -0.384 RESID 24 (E): CB 30.900 30.900 30.844 0.056 RESID 24 (E): H 8.510 8.510 8.517 -0.007 RESID 25 (L): N 126.400 126.400 126.004 0.396 RESID 25 (L): HA 4.300 4.300 4.562 -0.262 RESID 25 (L): C 175.000 175.000 175.971 -0.971 RESID 25 (L): CA 54.100 54.100 52.976 1.124 RESID 25 (L): CB 42.200 42.200 41.243 0.957 RESID 25 (L): H 8.830 8.830 8.442 0.388 RESID 26 (P): HA 4.210 4.210 4.585 -0.375 RESID 26 (P): C 173.800 173.800 176.585 -2.785 RESID 26 (P): CA 62.400 62.400 62.173 0.227 RESID 26 (P): CB 31.300 31.300 32.922 -1.622 RESID 27 (D): N 118.700 118.700 118.383 0.317 RESID 27 (D): HA 4.520 4.520 4.517 0.003 RESID 27 (D): C 176.800 176.800 177.058 -0.258 RESID 27 (D): CA 54.000 54.000 56.123 -2.123 RESID 27 (D): CB 40.300 40.300 41.170 -0.871 RESID 27 (D): H 8.240 8.240 8.260 -0.020 RESID 28 (F): N 119.300 119.300 116.319 2.981 RESID 28 (F): HA 4.010 4.010 4.040 -0.030 RESID 28 (F): C 174.800 174.800 174.197 0.603 RESID 28 (F): CA 60.100 60.100 58.944 1.157 RESID 28 (F): CB 38.300 38.300 36.670 1.630 RESID 28 (F): H 8.030 8.030 8.454 -0.424 RESID 29 (Q): N 117.700 117.700 117.289 0.411 RESID 29 (Q): HA 4.420 4.420 4.673 -0.253 RESID 29 (Q): C 176.000 176.000 174.227 1.773 RESID 29 (Q): CA 55.000 55.000 53.413 1.587 RESID 29 (Q): CB 31.200 31.200 32.388 -1.188 RESID 29 (Q): H 8.220 8.220 7.640 0.580 RESID 30 (D): N 123.300 123.300 119.029 4.271 RESID 30 (D): HA 4.180 4.180 4.460 -0.280 RESID 30 (D): C 177.000 177.000 177.126 -0.126 RESID 30 (D): CA 56.600 56.600 54.774 1.826 RESID 30 (D): CB 40.100 40.100 39.927 0.173 RESID 30 (D): H 8.850 8.850 8.423 0.427 RESID 31 (G): N 110.900 110.900 112.650 -1.750 RESID 31 (G): C 175.500 175.500 173.004 2.496 RESID 31 (G): CA 45.100 45.100 44.753 0.347 RESID 31 (G): H 8.950 8.950 8.784 0.166 RESID 32 (T): N 123.400 123.400 115.305 8.095 RESID 32 (T): HA 4.430 4.430 4.211 0.219 RESID 32 (T): C 172.100 172.100 172.742 -0.642 RESID 32 (T): CA 65.600 65.600 61.637 3.963 RESID 32 (T): CB 69.400 69.400 70.640 -1.240 RESID 32 (T): H 8.600 8.600 7.339 1.261 RESID 33 (K): N 127.800 127.800 128.912 -1.112 RESID 33 (K): HA 5.040 5.040 4.605 0.435 RESID 33 (K): C 175.000 175.000 174.873 0.127 RESID 33 (K): CA 55.000 55.000 55.031 -0.031 RESID 33 (K): CB 34.600 34.600 32.766 1.834 RESID 33 (K): H 9.140 9.140 8.242 0.898 RESID 34 (A): N 134.600 134.600 131.400 3.200 RESID 34 (A): HA 5.330 5.330 4.743 0.587 RESID 34 (A): C 175.100 175.100 176.027 -0.927 RESID 34 (A): CA 50.500 50.500 50.926 -0.426 RESID 34 (A): CB 21.700 21.700 20.314 1.386 RESID 34 (A): H 9.570 9.570 8.496 1.074 RESID 35 (T): N 120.100 120.100 122.872 -2.772 RESID 35 (T): HA 5.370 5.370 4.961 0.409 RESID 35 (T): C 173.800 173.800 173.556 0.244 RESID 35 (T): CA 61.900 61.900 61.730 0.170 RESID 35 (T): CB 69.700 69.700 69.647 0.053 RESID 35 (T): H 9.090 9.090 8.422 0.668 RESID 36 (F): N 122.200 122.200 123.394 -1.194 RESID 36 (F): HA 5.460 5.460 5.101 0.359 RESID 36 (F): C 173.200 173.200 173.024 0.176 RESID 36 (F): CA 55.500 55.500 55.915 -0.415 RESID 36 (F): CB 41.600 41.600 40.853 0.747 RESID 36 (F): H 8.810 8.810 8.088 0.722 RESID 37 (H): N 118.700 118.700 117.934 0.766 RESID 37 (H): HA 5.310 5.310 5.151 0.159 RESID 37 (H): C 175.600 175.600 175.216 0.384 RESID 37 (H): CA 55.300 55.300 56.365 -1.065 RESID 37 (H): CB 34.400 34.400 32.910 1.490 RESID 37 (H): H 8.740 8.740 8.855 -0.115 RESID 38 (Y): N 118.000 118.000 117.012 0.988 RESID 38 (Y): HA 6.240 6.240 5.200 1.040 RESID 38 (Y): C 174.000 174.000 173.742 0.258 RESID 38 (Y): CA 55.700 55.700 56.431 -0.731 RESID 38 (Y): CB 44.300 44.300 41.994 2.306 RESID 38 (Y): H 9.530 9.530 9.538 -0.008 RESID 39 (R): N 120.600 120.600 125.877 -5.277 RESID 39 (R): HA 5.360 5.360 4.674 0.686 RESID 39 (R): C 175.200 175.200 174.912 0.288 RESID 39 (R): CA 55.100 55.100 55.345 -0.245 RESID 39 (R): CB 34.700 34.700 33.410 1.290 RESID 39 (R): H 9.340 9.340 8.423 0.917 RESID 40 (T): N 123.200 123.200 119.267 3.933 RESID 40 (T): HA 5.480 5.480 5.010 0.470 RESID 40 (T): C 173.600 173.600 173.789 -0.189 RESID 40 (T): CA 61.300 61.300 60.828 0.472 RESID 40 (T): CB 70.100 70.100 68.944 1.156 RESID 40 (T): H 9.220 9.220 8.083 1.137 RESID 41 (L): N 128.300 128.300 122.552 5.748 RESID 41 (L): HA 5.280 5.280 5.215 0.065 RESID 41 (L): C 176.700 176.700 175.026 1.674 RESID 41 (L): CA 53.700 53.700 53.018 0.682 RESID 41 (L): CB 44.800 44.800 45.908 -1.108 RESID 41 (L): H 9.770 9.770 8.483 1.287 RESID 42 (H): N 118.700 118.700 119.347 -0.647 RESID 42 (H): HA 4.420 4.420 4.690 -0.270 RESID 42 (H): C 175.700 175.700 176.166 -0.466 RESID 42 (H): CA 57.600 57.600 57.834 -0.234 RESID 42 (H): CB 31.500 31.500 30.912 0.588 RESID 42 (H): H 8.230 8.230 8.741 -0.511 RESID 43 (S): N 115.100 115.100 120.507 -5.407 RESID 43 (S): HA 4.370 4.370 4.264 0.105 RESID 43 (S): C 174.800 174.800 175.503 -0.703 RESID 43 (S): CA 57.900 57.900 61.491 -3.591 RESID 43 (S): CB 63.300 63.300 63.541 -0.241 RESID 43 (S): H 8.740 8.740 8.999 -0.259 RESID 44 (D): N 120.800 120.800 117.123 3.677 RESID 44 (D): HA 4.610 4.610 4.811 -0.201 RESID 44 (D): C 176.200 176.200 176.748 -0.548 RESID 44 (D): CA 53.100 53.100 54.565 -1.465 RESID 44 (D): CB 40.900 40.900 41.308 -0.408 RESID 44 (D): H 8.020 8.020 8.515 -0.495 RESID 45 (D): N 118.700 118.700 120.627 -1.927 RESID 45 (D): HA 4.360 4.360 4.435 -0.075 RESID 45 (D): C 177.400 177.400 177.039 0.361 RESID 45 (D): CA 56.300 56.300 56.168 0.132 RESID 45 (D): CB 40.500 40.500 41.095 -0.595 RESID 45 (D): H 8.140 8.140 8.718 -0.578 RESID 46 (E): N 118.700 118.700 119.000 -0.300 RESID 46 (E): HA 4.120 4.120 4.315 -0.195 RESID 46 (E): C 177.300 177.300 177.022 0.278 RESID 46 (E): CA 57.800 57.800 56.501 1.299 RESID 46 (E): CB 29.700 29.700 30.346 -0.646 RESID 46 (E): H 8.290 8.290 8.505 -0.215 RESID 47 (G): N 109.200 109.200 107.611 1.589 RESID 47 (G): C 174.700 174.700 174.627 0.073 RESID 47 (G): CA 46.800 46.800 45.697 1.103 RESID 47 (G): H 8.000 8.000 8.507 -0.507 RESID 48 (T): N 117.500 117.500 114.428 3.072 RESID 48 (T): HA 3.940 3.940 4.438 -0.498 RESID 48 (T): C 174.500 174.500 173.982 0.518 RESID 48 (T): CA 64.200 64.200 61.199 3.001 RESID 48 (T): CB 68.800 68.800 70.379 -1.579 RESID 48 (T): H 8.730 8.730 7.709 1.021 RESID 49 (V): N 127.100 127.100 128.538 -1.438 RESID 49 (V): HA 4.180 4.180 4.107 0.073 RESID 49 (V): C 176.800 176.800 176.112 0.688 RESID 49 (V): CA 63.000 63.000 61.814 1.186 RESID 49 (V): CB 32.700 32.700 31.806 0.894 RESID 49 (V): H 8.560 8.560 8.618 -0.058 RESID 50 (L): N 129.000 129.000 126.797 2.203 RESID 50 (L): HA 4.390 4.390 4.549 -0.159 RESID 50 (L): C 175.700 175.700 176.784 -1.084 RESID 50 (L): CA 57.000 57.000 56.076 0.924 RESID 50 (L): CB 44.200 44.200 42.823 1.377 RESID 50 (L): H 9.270 9.270 8.421 0.849 RESID 51 (D): N 113.700 113.700 119.875 -6.175 RESID 51 (D): HA 5.090 5.090 4.860 0.230 RESID 51 (D): C 174.300 174.300 173.675 0.625 RESID 51 (D): CA 54.500 54.500 53.568 0.932 RESID 51 (D): CB 48.400 48.400 44.400 4.000 RESID 51 (D): H 7.360 7.360 7.950 -0.590 RESID 52 (D): N 120.000 120.000 120.258 -0.258 RESID 52 (D): HA 5.160 5.160 4.636 0.524 RESID 52 (D): C 177.000 177.000 175.304 1.696 RESID 52 (D): CA 53.300 53.300 53.177 0.123 RESID 52 (D): CB 43.400 43.400 43.847 -0.447 RESID 52 (D): H 8.330 8.330 8.147 0.183 RESID 53 (S): N 123.900 123.900 118.944 4.956 RESID 53 (S): HA 4.430 4.430 4.554 -0.124 RESID 53 (S): C 177.300 177.300 176.099 1.201 RESID 53 (S): CA 62.700 62.700 60.021 2.679 RESID 53 (S): CB 61.200 61.200 65.471 -4.271 RESID 53 (S): H 8.930 8.930 8.235 0.695 RESID 54 (R): N 123.800 123.800 122.034 1.766 RESID 54 (R): HA 3.550 3.550 3.743 -0.193 RESID 54 (R): C 179.500 179.500 177.632 1.868 RESID 54 (R): CA 59.700 59.700 57.573 2.127 RESID 54 (R): CB 29.100 29.100 28.021 1.079 RESID 54 (R): H 8.430 8.430 7.908 0.522 RESID 55 (A): N 121.900 121.900 121.974 -0.074 RESID 55 (A): HA 4.100 4.100 4.090 0.010 RESID 55 (A): C 179.100 179.100 178.755 0.345 RESID 55 (A): CA 54.400 54.400 54.274 0.126 RESID 55 (A): CB 18.000 18.000 18.440 -0.440 RESID 55 (A): H 7.460 7.460 8.130 -0.670 RESID 56 (R): N 115.000 115.000 117.866 -2.866 RESID 56 (R): HA 4.430 4.430 4.359 0.071 RESID 56 (R): C 177.300 177.300 177.326 -0.026 RESID 56 (R): CA 56.700 56.700 55.905 0.795 RESID 56 (R): CB 30.900 30.900 30.968 -0.068 RESID 56 (R): H 7.490 7.490 7.724 -0.234 RESID 57 (G): N 106.700 106.700 108.978 -2.278 RESID 57 (G): C 173.600 173.600 174.158 -0.558 RESID 57 (G): CA 46.000 46.000 45.033 0.967 RESID 57 (G): H 7.750 7.750 7.795 -0.045 RESID 58 (K): N 120.200 120.200 120.972 -0.772 RESID 58 (K): HA 4.850 4.850 4.888 -0.038 RESID 58 (K): C 172.900 172.900 174.620 -1.720 RESID 58 (K): CA 53.800 53.800 52.757 1.043 RESID 58 (K): CB 34.400 34.400 33.652 0.748 RESID 58 (K): H 7.580 7.580 7.804 -0.224 RESID 59 (P): HA 4.050 4.050 4.262 -0.212 RESID 59 (P): C 175.700 175.700 176.539 -0.839 RESID 59 (P): CA 62.400 62.400 61.974 0.426 RESID 59 (P): CB 31.400 31.400 32.148 -0.748 RESID 60 (M): N 121.300 121.300 119.888 1.412 RESID 60 (M): HA 4.350 4.350 4.720 -0.370 RESID 60 (M): C 173.400 173.400 174.771 -1.371 RESID 60 (M): CA 53.600 53.600 54.145 -0.545 RESID 60 (M): CB 31.900 31.900 33.599 -1.699 RESID 60 (M): H 8.300 8.300 8.350 -0.050 RESID 61 (E): N 119.700 119.700 118.436 1.264 RESID 61 (E): HA 5.190 5.190 4.592 0.598 RESID 61 (E): C 175.200 175.200 175.141 0.059 RESID 61 (E): CA 54.000 54.000 55.668 -1.668 RESID 61 (E): CB 32.900 32.900 31.858 1.042 RESID 61 (E): H 7.480 7.480 8.245 -0.765 RESID 62 (L): N 124.200 124.200 126.713 -2.513 RESID 62 (L): HA 4.520 4.520 4.454 0.066 RESID 62 (L): C 174.200 174.200 174.494 -0.294 RESID 62 (L): CA 54.600 54.600 53.572 1.028 RESID 62 (L): CB 47.200 47.200 44.722 2.478 RESID 62 (L): H 9.000 9.000 8.418 0.582 RESID 63 (I): N 125.700 125.700 125.704 -0.004 RESID 63 (I): HA 4.860 4.860 4.428 0.432 RESID 63 (I): C 176.200 176.200 175.936 0.264 RESID 63 (I): CA 59.600 59.600 59.574 0.026 RESID 63 (I): CB 37.600 37.600 38.724 -1.125 RESID 63 (I): H 8.710 8.710 8.347 0.363 RESID 64 (I): N 130.100 130.100 128.932 1.168 RESID 64 (I): HA 3.770 3.770 4.113 -0.343 RESID 64 (I): C 178.100 178.100 176.758 1.342 RESID 64 (I): CA 60.500 60.500 59.903 0.597 RESID 64 (I): CB 35.500 35.500 36.178 -0.678 RESID 64 (I): H 9.170 9.170 8.571 0.599 RESID 65 (G): N 117.300 117.300 116.963 0.337 RESID 65 (G): C 175.600 175.600 174.158 1.442 RESID 65 (G): CA 45.800 45.800 46.573 -0.773 RESID 65 (G): H 9.370 9.370 8.720 0.650 RESID 66 (K): N 119.500 119.500 118.167 1.333 RESID 66 (K): HA 4.500 4.500 4.399 0.101 RESID 66 (K): C 176.300 176.300 175.499 0.801 RESID 66 (K): CA 54.700 54.700 56.769 -2.069 RESID 66 (K): CB 31.000 31.000 33.878 -2.878 RESID 66 (K): H 7.900 7.900 8.139 -0.239 RESID 67 (K): N 119.100 119.100 120.838 -1.738 RESID 67 (K): HA 3.990 3.990 4.477 -0.487 RESID 67 (K): C 176.200 176.200 174.609 1.591 RESID 67 (K): CA 56.200 56.200 56.526 -0.326 RESID 67 (K): CB 28.800 28.800 32.414 -3.614 RESID 67 (K): H 9.080 9.080 8.021 1.059 RESID 68 (F): N 121.700 121.700 120.005 1.695 RESID 68 (F): HA 4.390 4.390 4.626 -0.236 RESID 68 (F): C 177.700 177.700 175.133 2.567 RESID 68 (F): CA 59.700 59.700 57.948 1.752 RESID 68 (F): CB 40.100 40.100 42.276 -2.176 RESID 68 (F): H 8.310 8.310 8.050 0.260 RESID 69 (K): N 122.800 122.800 122.539 0.261 RESID 69 (K): HA 3.710 3.710 4.401 -0.691 RESID 69 (K): C 173.900 173.900 176.033 -2.133 RESID 69 (K): CA 58.200 58.200 56.633 1.567 RESID 69 (K): CB 32.500 32.500 32.815 -0.315 RESID 69 (K): H 7.030 7.030 7.966 -0.936 RESID 70 (L): N 117.500 117.500 124.277 -6.777 RESID 70 (L): HA 4.900 4.900 4.895 0.005 RESID 70 (L): CA 50.600 50.600 52.182 -1.582 RESID 70 (L): CB 42.900 42.900 43.284 -0.384 RESID 70 (L): H 5.740 5.740 7.921 -2.181 RESID 71 (P): HA 4.410 4.410 4.782 -0.372 RESID 71 (P): C 179.300 179.300 178.143 1.157 RESID 71 (P): CA 65.800 65.800 64.306 1.494 RESID 71 (P): CB 32.300 32.300 32.141 0.160 RESID 72 (V): N 116.600 116.600 119.667 -3.067 RESID 72 (V): HA 4.030 4.030 3.830 0.200 RESID 72 (V): C 176.800 176.800 177.228 -0.428 RESID 72 (V): CA 64.200 64.200 66.075 -1.875 RESID 72 (V): CB 30.800 30.800 31.815 -1.015 RESID 72 (V): H 8.870 8.870 8.176 0.694 RESID 73 (W): N 119.900 119.900 119.720 0.180 RESID 73 (W): HA 4.200 4.200 4.217 -0.017 RESID 73 (W): C 177.700 177.700 177.964 -0.264 RESID 73 (W): CA 59.500 59.500 60.578 -1.079 RESID 73 (W): CB 28.300 28.300 28.337 -0.037 RESID 73 (W): H 7.800 7.800 8.003 -0.203 RESID 74 (E): N 118.000 118.000 117.269 0.731 RESID 74 (E): HA 3.590 3.590 4.071 -0.481 RESID 74 (E): C 177.100 177.100 178.851 -1.751 RESID 74 (E): CA 60.800 60.800 59.431 1.369 RESID 74 (E): CB 29.300 29.300 29.286 0.014 RESID 74 (E): H 7.320 7.320 7.778 -0.458 RESID 75 (T): N 114.400 114.400 116.510 -2.110 RESID 75 (T): HA 3.600 3.600 4.028 -0.428 RESID 75 (T): CA 66.100 66.100 66.341 -0.241 RESID 75 (T): CB 68.800 68.800 68.474 0.326 RESID 75 (T): H 7.450 7.450 7.526 -0.076 RESID 76 (I): N 112.600 112.600 121.008 -8.408 RESID 76 (I): H 7.830 7.830 7.968 -0.138 RESID 77 (V): N 122.300 122.300 114.011 8.289 RESID 77 (V): HA 3.040 3.040 3.786 -0.746 RESID 77 (V): C 175.700 175.700 176.772 -1.072 RESID 77 (V): CA 66.200 66.200 63.674 2.526 RESID 77 (V): CB 30.700 30.700 31.099 -0.399 RESID 77 (V): H 7.720 7.720 7.487 0.233 RESID 78 (C): N 110.600 110.600 120.756 -10.156 RESID 78 (C): HA 2.130 2.130 3.116 -0.986 RESID 78 (C): C 172.800 172.800 175.727 -2.927 RESID 78 (C): CA 59.900 59.900 60.935 -1.035 RESID 78 (C): CB 26.100 26.100 27.155 -1.055 RESID 78 (C): H 6.270 6.270 7.741 -1.471 RESID 79 (T): N 106.300 106.300 111.139 -4.839 RESID 79 (T): HA 4.480 4.480 4.118 0.362 RESID 79 (T): C 174.400 174.400 174.224 0.176 RESID 79 (T): CA 61.100 61.100 63.371 -2.271 RESID 79 (T): CB 70.800 70.800 68.760 2.040 RESID 79 (T): H 7.000 7.000 7.906 -0.906 RESID 80 (M): N 122.800 122.800 121.436 1.364 RESID 80 (M): HA 4.630 4.630 4.754 -0.124 RESID 80 (M): C 173.300 173.300 174.870 -1.570 RESID 80 (M): CA 56.500 56.500 54.907 1.593 RESID 80 (M): CB 35.800 35.800 35.055 0.745 RESID 80 (M): H 7.440 7.440 7.064 0.376 RESID 81 (R): N 115.000 115.000 120.239 -5.239 RESID 81 (R): HA 4.380 4.380 4.672 -0.292 RESID 81 (R): C 177.300 177.300 175.634 1.666 RESID 81 (R): CA 55.100 55.100 53.906 1.194 RESID 81 (R): CB 33.700 33.700 32.439 1.261 RESID 81 (R): H 7.260 7.260 8.406 -1.146 RESID 82 (E): N 119.400 119.400 120.812 -1.412 RESID 82 (E): HA 3.470 3.470 4.092 -0.622 RESID 82 (E): C 176.300 176.300 176.817 -0.517 RESID 82 (E): CA 60.100 60.100 58.231 1.869 RESID 82 (E): CB 30.100 30.100 29.261 0.839 RESID 82 (E): H 8.760 8.760 8.993 -0.233 RESID 83 (G): N 111.800 111.800 112.278 -0.478 RESID 83 (G): C 173.500 173.500 173.672 -0.172 RESID 83 (G): CA 45.500 45.500 44.888 0.612 RESID 83 (G): H 8.240 8.240 8.477 -0.237 RESID 84 (E): N 122.600 122.600 120.915 1.685 RESID 84 (E): HA 4.350 4.350 4.956 -0.606 RESID 84 (E): C 175.200 175.200 174.653 0.547 RESID 84 (E): CA 56.000 56.000 54.978 1.022 RESID 84 (E): CB 33.900 33.900 32.219 1.681 RESID 84 (E): H 7.890 7.890 7.992 -0.102 RESID 85 (I): N 123.800 123.800 125.784 -1.984 RESID 85 (I): HA 5.160 5.160 4.598 0.562 RESID 85 (I): C 175.700 175.700 174.021 1.679 RESID 85 (I): CA 60.400 60.400 60.208 0.192 RESID 85 (I): CB 39.900 39.900 39.599 0.301 RESID 85 (I): H 8.840 8.840 8.418 0.422 RESID 86 (A): N 129.100 129.100 130.468 -1.368 RESID 86 (A): HA 4.880 4.880 4.832 0.048 RESID 86 (A): C 173.600 173.600 174.629 -1.029 RESID 86 (A): CA 50.800 50.800 50.784 0.016 RESID 86 (A): CB 24.200 24.200 22.588 1.612 RESID 86 (A): H 9.110 9.110 8.354 0.756 RESID 87 (Q): N 116.800 116.800 122.711 -5.911 RESID 87 (Q): HA 5.470 5.470 4.866 0.604 RESID 87 (Q): C 174.900 174.900 174.485 0.415 RESID 87 (Q): CA 53.600 53.600 53.541 0.058 RESID 87 (Q): CB 31.800 31.800 30.354 1.446 RESID 87 (Q): H 8.720 8.720 7.996 0.724 RESID 88 (F): N 120.100 120.100 119.202 0.898 RESID 88 (F): HA 5.250 5.250 4.804 0.446 RESID 88 (F): C 174.300 174.300 173.324 0.976 RESID 88 (F): CA 55.600 55.600 57.101 -1.501 RESID 88 (F): CB 41.100 41.100 40.552 0.548 RESID 88 (F): H 9.050 9.050 7.820 1.230 RESID 89 (L): N 129.500 129.500 117.413 12.087 RESID 89 (L): HA 4.850 4.850 5.656 -0.806 RESID 89 (L): C 176.600 176.600 176.705 -0.105 RESID 89 (L): CA 55.200 55.200 53.942 1.258 RESID 89 (L): CB 42.300 42.300 43.158 -0.858 RESID 89 (L): H 9.000 9.000 8.433 0.567 RESID 90 (C): N 127.300 127.300 118.730 8.570 RESID 90 (C): HA 5.130 5.130 4.792 0.338 RESID 90 (C): C 172.600 172.600 173.937 -1.337 RESID 90 (C): CA 58.800 58.800 57.828 0.972 RESID 90 (C): CB 30.500 30.500 31.751 -1.251 RESID 90 (C): H 9.210 9.210 8.251 0.959 RESID 91 (D): N 119.900 119.900 122.101 -2.201 RESID 91 (D): HA 4.520 4.520 4.725 -0.205 RESID 91 (D): C 175.900 175.900 178.220 -2.320 RESID 91 (D): CA 54.600 54.600 54.689 -0.089 RESID 91 (D): CB 43.000 43.000 42.751 0.249 RESID 91 (D): H 8.410 8.410 8.682 -0.272 RESID 92 (I): N 118.600 118.600 122.674 -4.074 RESID 92 (I): HA 3.480 3.480 3.841 -0.361 RESID 92 (I): C 177.900 177.900 177.057 0.843 RESID 92 (I): CA 65.500 65.500 63.775 1.725 RESID 92 (I): CB 38.800 38.800 37.658 1.142 RESID 92 (I): H 8.300 8.300 8.462 -0.162 RESID 93 (K): N 116.400 116.400 118.993 -2.593 RESID 93 (K): HA 4.110 4.110 3.942 0.168 RESID 93 (K): C 177.500 177.500 177.919 -0.419 RESID 93 (K): CA 58.800 58.800 58.779 0.021 RESID 93 (K): CB 30.800 30.800 31.898 -1.098 RESID 93 (K): H 8.560 8.560 7.769 0.791 RESID 94 (H): N 115.700 115.700 115.953 -0.253 RESID 94 (H): HA 4.780 4.780 4.650 0.130 RESID 94 (H): C 178.400 178.400 176.830 1.570 RESID 94 (H): CA 57.800 57.800 58.166 -0.366 RESID 94 (H): CB 33.600 33.600 31.889 1.711 RESID 94 (H): H 7.880 7.880 7.861 0.019 RESID 95 (V): N 108.600 108.600 117.433 -8.833 RESID 95 (V): HA 4.800 4.800 4.339 0.461 RESID 95 (V): C 177.100 177.100 177.313 -0.213 RESID 95 (V): CA 61.100 61.100 63.012 -1.912 RESID 95 (V): CB 32.800 32.800 31.024 1.776 RESID 95 (V): H 8.160 8.160 7.694 0.466 RESID 96 (V): N 125.000 125.000 123.384 1.616 RESID 96 (V): HA 3.990 3.990 3.886 0.104 RESID 96 (V): C 177.500 177.500 176.603 0.897 RESID 96 (V): CA 65.800 65.800 65.676 0.124 RESID 96 (V): CB 32.200 32.200 31.607 0.593 RESID 96 (V): H 7.440 7.440 7.674 -0.234 RESID 97 (L): N 116.800 116.800 112.791 4.009 RESID 97 (L): HA 4.530 4.530 4.627 -0.097 RESID 97 (L): C 177.300 177.300 177.622 -0.322 RESID 97 (L): CA 54.600 54.600 54.124 0.476 RESID 97 (L): CB 42.000 42.000 41.342 0.658 RESID 97 (L): H 8.590 8.590 7.911 0.679 RESID 98 (Y): N 119.500 119.500 123.695 -4.195 RESID 98 (Y): HA 3.860 3.860 4.299 -0.439 RESID 98 (Y): C 172.100 172.100 174.362 -2.262 RESID 98 (Y): CA 64.900 64.900 63.178 1.722 RESID 98 (Y): CB 36.900 36.900 35.853 1.047 RESID 98 (Y): H 8.180 8.180 7.653 0.527 RESID 99 (P): HA 4.000 4.000 4.087 -0.087 RESID 99 (P): C 176.800 176.800 176.758 0.042 RESID 99 (P): CA 67.400 67.400 65.188 2.212 RESID 99 (P): CB 31.100 31.100 30.865 0.235 RESID 100 (L): N 114.900 114.900 117.075 -2.175 RESID 100 (L): HA 3.930 3.930 4.195 -0.265 RESID 100 (L): C 179.800 179.800 178.272 1.528 RESID 100 (L): CA 58.000 58.000 56.969 1.031 RESID 100 (L): CB 42.200 42.200 41.905 0.295 RESID 100 (L): H 6.990 6.990 7.113 -0.123 RESID 101 (V): N 120.400 120.400 118.680 1.720 RESID 101 (V): HA 3.420 3.420 3.744 -0.324 RESID 101 (V): C 178.200 178.200 177.071 1.129 RESID 101 (V): CA 65.800 65.800 65.190 0.610 RESID 101 (V): CB 31.900 31.900 31.160 0.740 RESID 101 (V): H 7.650 7.650 7.717 -0.067 RESID 102 (A): N 123.400 123.400 123.048 0.352 RESID 102 (A): HA 3.690 3.690 3.787 -0.097 RESID 102 (A): C 179.600 179.600 178.885 0.715 RESID 102 (A): CA 55.000 55.000 55.077 -0.077 RESID 102 (A): CB 18.100 18.100 17.989 0.111 RESID 102 (A): H 9.090 9.090 7.747 1.343 RESID 103 (K): N 117.600 117.600 113.982 3.618 RESID 103 (K): HA 3.460 3.460 4.200 -0.740 RESID 103 (K): C 178.300 178.300 176.767 1.533 RESID 103 (K): CA 60.700 60.700 57.367 3.333 RESID 103 (K): CB 32.200 32.200 31.558 0.642 RESID 103 (K): H 7.570 7.570 8.555 -0.985 RESID 104 (S): N 113.800 113.800 113.224 0.576 RESID 104 (S): HA 4.350 4.350 4.541 -0.191 RESID 104 (S): C 176.600 176.600 174.694 1.906 RESID 104 (S): CA 61.500 61.500 59.192 2.308 RESID 104 (S): CB 63.000 63.000 65.357 -2.357 RESID 104 (S): H 7.170 7.170 7.632 -0.462 RESID 105 (L): N 121.800 121.800 121.786 0.014 RESID 105 (L): HA 4.200 4.200 4.114 0.086 RESID 105 (L): C 179.700 179.700 177.148 2.552 RESID 105 (L): CA 57.400 57.400 57.658 -0.258 RESID 105 (L): CB 41.200 41.200 41.740 -0.540 RESID 105 (L): H 8.010 8.010 8.277 -0.267 RESID 106 (R): N 118.200 118.200 118.847 -0.647 RESID 106 (R): HA 4.090 4.090 4.327 -0.237 RESID 106 (R): C 177.500 177.500 178.309 -0.809 RESID 106 (R): CA 58.800 58.800 58.358 0.442 RESID 106 (R): CB 31.100 31.100 30.697 0.403 RESID 106 (R): H 8.140 8.140 7.608 0.532 RESID 107 (N): N 117.900 117.900 117.597 0.303 RESID 107 (N): HA 4.690 4.690 4.812 -0.122 RESID 107 (N): C 176.200 176.200 177.495 -1.295 RESID 107 (N): CA 54.200 54.200 55.784 -1.584 RESID 107 (N): CB 38.400 38.400 38.378 0.022 RESID 107 (N): H 7.780 7.780 8.573 -0.793 RESID 108 (I): N 120.800 120.800 121.449 -0.649 RESID 108 (I): HA 4.100 4.100 3.870 0.230 RESID 108 (I): C 176.800 176.800 178.189 -1.389 RESID 108 (I): CA 62.700 62.700 63.283 -0.583 RESID 108 (I): CB 38.500 38.500 36.619 1.881 RESID 108 (I): H 8.040 8.040 7.404 0.636 RESID 109 (A): N 125.800 125.800 120.605 5.195 RESID 109 (A): HA 4.370 4.370 4.149 0.221 RESID 109 (A): C 177.900 177.900 178.861 -0.961 RESID 109 (A): CA 53.100 53.100 53.661 -0.561 RESID 109 (A): CB 19.200 19.200 18.176 1.024 RESID 109 (A): H 8.110 8.110 7.631 0.479 RESID 110 (V): N 116.500 116.500 117.856 -1.356 RESID 110 (V): HA 4.240 4.240 3.689 0.551 RESID 110 (V): C 176.700 176.700 176.150 0.550 RESID 110 (V): CA 62.300 62.300 64.618 -2.317 RESID 110 (V): CB 32.500 32.500 32.080 0.420 RESID 110 (V): H 7.900 7.900 7.390 0.510 RESID 111 (G): N 111.700 111.700 105.098 6.602 RESID 111 (G): C 174.000 174.000 173.536 0.464 RESID 111 (G): CA 45.500 45.500 44.900 0.600 RESID 111 (G): H 8.300 8.300 7.447 0.853 RESID 112 (K): N 120.400 120.400 125.204 -4.804 RESID 112 (K): HA 4.350 4.350 4.536 -0.186 RESID 112 (K): C 176.000 176.000 175.356 0.644 RESID 112 (K): CA 55.800 55.800 55.772 0.028 RESID 112 (K): CB 33.500 33.500 32.148 1.352 RESID 112 (K): H 8.140 8.140 8.317 -0.177 RESID 113 (D): N 123.200 123.200 126.795 -3.595 RESID 113 (D): HA 4.840 4.840 4.950 -0.110 RESID 113 (D): C 175.500 175.500 175.256 0.244 RESID 113 (D): CA 52.300 52.300 51.841 0.459 RESID 113 (D): CB 41.600 41.600 42.611 -1.011 RESID 113 (D): H 8.490 8.490 8.016 0.474 RESID 114 (P): HA 4.410 4.410 4.344 0.066 RESID 114 (P): C 177.400 177.400 177.450 -0.050 RESID 114 (P): CA 64.000 64.000 64.777 -0.777 RESID 114 (P): CB 32.200 32.200 32.322 -0.121 RESID 115 (L): N 119.800 119.800 117.432 2.368 RESID 115 (L): HA 4.290 4.290 4.359 -0.069 RESID 115 (L): C 177.700 177.700 177.146 0.554 RESID 115 (L): CA 55.000 55.000 54.878 0.122 RESID 115 (L): CB 41.500 41.500 42.243 -0.743 RESID 115 (L): H 8.420 8.420 7.714 0.706 RESID 116 (E): N 121.000 121.000 120.432 0.568 RESID 116 (E): HA 4.120 4.120 4.207 -0.087 RESID 116 (E): C 177.400 177.400 176.145 1.255 RESID 116 (E): CA 57.700 57.700 56.085 1.615 RESID 116 (E): CB 30.000 30.000 29.194 0.806 RESID 116 (E): H 7.960 7.960 7.882 0.078 RESID 117 (G): N 110.400 110.400 114.101 -3.701 RESID 117 (G): C 174.500 174.500 173.914 0.586 RESID 117 (G): CA 45.600 45.600 44.933 0.667 RESID 117 (G): H 8.530 8.530 8.458 0.072 RESID 118 (Q): N 119.200 119.200 121.267 -2.067 RESID 118 (Q): HA 4.350 4.350 4.073 0.277 RESID 118 (Q): CA 56.000 56.000 57.151 -1.151 RESID 118 (Q): CB 29.500 29.500 29.013 0.487 RESID 118 (Q): H 8.110 8.110 8.371 -0.261 RESID 120 (H): HA 4.490 4.490 4.374 0.116 RESID 120 (H): CA 59.000 59.000 56.271 2.729 RESID 120 (H): CB 28.200 28.200 29.508 -1.308 RESID 121 (C): C 177.700 177.700 174.318 3.382 RESID 122 (C): N 120.900 120.900 127.844 -6.944 RESID 122 (C): HA 4.700 4.700 4.323 0.377 RESID 122 (C): CA 52.200 52.200 59.152 -6.952 RESID 122 (C): CB 42.600 42.600 27.020 15.579 RESID 122 (C): H 8.020 8.020 8.824 -0.804 RESID 123 (G): C 174.200 174.200 174.194 0.006 RESID 123 (G): CA 45.400 45.400 45.199 0.201 RESID 124 (V): N 119.700 119.700 117.867 1.833 RESID 124 (V): HA 4.070 4.070 3.696 0.374 RESID 124 (V): C 176.300 176.300 174.372 1.928 RESID 124 (V): CA 62.800 62.800 62.575 0.225 RESID 124 (V): CB 32.600 32.600 30.616 1.984 RESID 124 (V): H 8.040 8.040 8.298 -0.258 RESID 125 (A): N 126.900 126.900 128.160 -1.260 RESID 125 (A): HA 4.240 4.240 4.421 -0.181 RESID 125 (A): C 177.800 177.800 176.662 1.138 RESID 125 (A): CA 53.000 53.000 51.800 1.200 RESID 125 (A): CB 19.000 19.000 20.643 -1.643 RESID 125 (A): H 8.420 8.420 7.712 0.708 RESID 126 (Q): N 118.900 118.900 123.961 -5.061 RESID 126 (Q): HA 4.270 4.270 4.379 -0.109 RESID 126 (Q): CA 56.200 56.200 55.994 0.206 RESID 126 (Q): CB 29.400 29.400 28.514 0.886 RESID 126 (Q): H 8.220 8.220 8.417 -0.197 RESID 128 (R): HA 4.290 4.290 4.501 -0.211 RESID 128 (R): C 176.300 176.300 174.062 2.238 RESID 128 (R): CA 56.500 56.500 56.449 0.051 RESID 128 (R): CB 31.100 31.100 32.830 -1.730 RESID 129 (E): N 121.400 121.400 124.160 -2.760 RESID 129 (E): HA 4.200 4.200 4.675 -0.475 RESID 129 (E): CA 56.900 56.900 55.989 0.911 RESID 129 (E): CB 30.300 30.300 31.431 -1.131 RESID 129 (E): H 8.450 8.450 8.578 -0.128 RESID 130 (H): HA 4.620 4.620 4.775 -0.155 RESID 130 (H): CA 56.400 56.400 56.097 0.303 RESID 130 (H): CB 31.200 31.200 30.827 0.373 RESID 131 (S): HA 4.610 4.610 4.513 0.097 RESID 131 (S): CA 58.300 58.300 57.831 0.469 RESID 131 (S): CB 61.900 61.900 64.470 -2.570 RESID 132 (S): HA 4.520 4.520 4.737 -0.217 RESID 132 (S): C 175.400 175.400 173.588 1.812 RESID 132 (S): CA 58.200 58.200 58.419 -0.219 RESID 132 (S): CB 63.900 63.900 64.227 -0.327 RESID 133 (L): N 126.800 126.800 121.109 5.691 RESID 133 (L): HA 4.350 4.350 4.052 0.298 RESID 133 (L): C 178.000 178.000 176.065 1.935 RESID 133 (L): CA 55.600 55.600 56.024 -0.424 RESID 133 (L): CB 42.500 42.500 41.193 1.307 RESID 133 (L): H 9.620 9.620 7.993 1.627 RESID 134 (G): N 108.200 108.200 113.274 -5.074 RESID 134 (G): C 173.200 173.200 173.280 -0.080 RESID 134 (G): CA 45.200 45.200 44.950 0.250 RESID 134 (G): H 8.670 8.670 8.183 0.487 RESID 135 (H): N 117.400 117.400 121.613 -4.213 RESID 135 (H): HA 4.800 4.800 5.017 -0.217 RESID 135 (H): CA 54.800 54.800 55.702 -0.902 RESID 135 (H): CB 33.400 33.400 32.941 0.459 RESID 135 (H): H 7.460 7.460 8.163 -0.703 RESID 136 (A): HA 4.220 4.220 4.532 -0.312 RESID 136 (A): C 179.700 179.700 177.515 2.185 RESID 136 (A): CA 55.600 55.600 52.524 3.076 RESID 136 (A): CB 18.500 18.500 20.466 -1.966 RESID 137 (D): N 117.900 117.900 118.780 -0.880 RESID 137 (D): HA 4.380 4.380 4.620 -0.240 RESID 137 (D): C 179.100 179.100 177.627 1.473 RESID 137 (D): CA 56.000 56.000 56.859 -0.859 RESID 137 (D): CB 38.000 38.000 41.883 -3.883 RESID 137 (D): H 9.040 9.040 8.649 0.391 RESID 138 (L): N 123.000 123.000 114.957 8.043 RESID 138 (L): HA 4.200 4.200 4.371 -0.171 RESID 138 (L): C 178.800 178.800 177.971 0.829 RESID 138 (L): CA 57.000 57.000 57.153 -0.153 RESID 138 (L): CB 41.300 41.300 41.797 -0.497 RESID 138 (L): H 7.980 7.980 8.144 -0.164 RESID 139 (D): N 120.800 120.800 119.543 1.257 RESID 139 (D): HA 4.480 4.480 4.522 -0.042 RESID 139 (D): C 179.200 179.200 177.373 1.827 RESID 139 (D): CA 57.700 57.700 56.882 0.818 RESID 139 (D): CB 39.800 39.800 40.495 -0.695 RESID 139 (D): H 8.560 8.560 8.237 0.323 RESID 140 (A): N 122.100 122.100 121.562 0.538 RESID 140 (A): HA 4.190 4.190 4.129 0.061 RESID 140 (A): C 180.500 180.500 179.242 1.258 RESID 140 (A): CA 55.200 55.200 54.689 0.511 RESID 140 (A): CB 17.900 17.900 18.485 -0.585 RESID 140 (A): H 7.930 7.930 7.774 0.156 RESID 141 (L): N 119.100 119.100 116.696 2.404 RESID 141 (L): HA 4.180 4.180 4.287 -0.107 RESID 141 (L): C 178.400 178.400 178.444 -0.044 RESID 141 (L): CA 56.900 56.900 56.620 0.280 RESID 141 (L): CB 42.200 42.200 41.742 0.458 RESID 141 (L): H 7.390 7.390 7.505 -0.115 RESID 142 (Q): N 117.100 117.100 115.756 1.344 RESID 142 (Q): HA 4.110 4.110 4.027 0.083 RESID 142 (Q): C 177.900 177.900 177.941 -0.041 RESID 142 (Q): CA 58.600 58.600 57.837 0.763 RESID 142 (Q): CB 28.800 28.800 28.907 -0.107 RESID 142 (Q): H 8.040 8.040 8.118 -0.078 RESID 143 (Q): N 115.000 115.000 117.052 -2.052 RESID 143 (Q): HA 4.150 4.150 4.310 -0.160 RESID 143 (Q): C 176.100 176.100 176.172 -0.072 RESID 143 (Q): CA 57.200 57.200 56.600 0.600 RESID 143 (Q): CB 29.400 29.400 29.985 -0.585 RESID 143 (Q): H 7.480 7.480 8.217 -0.737 RESID 144 (N): N 116.000 116.000 116.785 -0.785 RESID 144 (N): HA 5.110 5.110 5.113 -0.003 RESID 144 (N): C 169.800 169.800 172.877 -3.077 RESID 144 (N): CA 51.100 51.100 50.865 0.235 RESID 144 (N): CB 39.700 39.700 40.137 -0.437 RESID 144 (N): H 7.690 7.690 7.951 -0.261 RESID 145 (P): HA 4.580 4.580 4.659 -0.079 RESID 145 (P): C 176.200 176.200 175.755 0.445 RESID 145 (P): CA 64.200 64.200 63.213 0.987 RESID 145 (P): CB 32.700 32.700 32.387 0.313 RESID 146 (Q): N 118.600 118.600 122.755 -4.155 RESID 146 (Q): HA 4.810 4.810 4.744 0.066 RESID 146 (Q): CA 53.000 53.000 52.593 0.407 RESID 146 (Q): CB 32.200 32.200 30.489 1.711 RESID 146 (Q): H 8.190 8.190 8.000 0.190 RESID 147 (P): HA 4.410 4.410 4.681 -0.271 RESID 147 (P): C 176.200 176.200 175.806 0.394 RESID 147 (P): CA 63.700 63.700 62.962 0.739 RESID 147 (P): CB 32.300 32.300 32.487 -0.187 RESID 148 (L): N 118.100 118.100 123.566 -5.466 RESID 148 (L): HA 4.850 4.850 4.517 0.333 RESID 148 (L): C 175.000 175.000 176.752 -1.752 RESID 148 (L): CA 52.500 52.500 53.440 -0.940 RESID 148 (L): CB 46.900 46.900 44.002 2.898 RESID 148 (L): H 7.210 7.210 8.215 -1.005 RESID 149 (I): N 119.200 119.200 120.298 -1.098 RESID 149 (I): HA 4.860 4.860 4.410 0.450 RESID 149 (I): C 175.500 175.500 174.740 0.760 RESID 149 (I): CA 59.500 59.500 59.831 -0.331 RESID 149 (I): CB 40.300 40.300 37.123 3.177 RESID 149 (I): H 8.430 8.430 8.397 0.033 RESID 150 (F): N 122.900 122.900 127.378 -4.478 RESID 150 (F): HA 5.790 5.790 4.679 1.111 RESID 150 (F): C 174.900 174.900 174.786 0.114 RESID 150 (F): CA 56.100 56.100 56.321 -0.221 RESID 150 (F): CB 40.700 40.700 38.862 1.838 RESID 150 (F): H 8.870 8.870 8.818 0.052 RESID 151 (H): N 130.500 130.500 126.455 4.045 RESID 151 (H): HA 5.060 5.060 4.588 0.471 RESID 151 (H): C 174.500 174.500 174.432 0.068 RESID 151 (H): CA 56.500 56.500 55.033 1.467 RESID 151 (H): CB 32.900 32.900 30.122 2.778 RESID 151 (H): H 10.150 10.150 8.597 1.553 RESID 152 (M): N 125.100 125.100 126.775 -1.675 RESID 152 (M): HA 5.430 5.430 5.036 0.394 RESID 152 (M): C 174.000 174.000 174.865 -0.865 RESID 152 (M): CA 53.600 53.600 53.924 -0.324 RESID 152 (M): CB 37.400 37.400 34.591 2.809 RESID 152 (M): H 9.170 9.170 7.913 1.257 RESID 153 (E): N 122.400 122.400 123.656 -1.256 RESID 153 (E): HA 5.060 5.060 4.758 0.302 RESID 153 (E): C 175.200 175.200 175.123 0.077 RESID 153 (E): CA 53.900 53.900 55.292 -1.392 RESID 153 (E): CB 31.600 31.600 32.241 -0.641 RESID 153 (E): H 9.000 9.000 8.684 0.316 RESID 154 (M): N 125.100 125.100 127.836 -2.736 RESID 154 (M): HA 4.810 4.810 4.503 0.307 RESID 154 (M): C 175.900 175.900 174.912 0.988 RESID 154 (M): CA 55.000 55.000 55.477 -0.477 RESID 154 (M): CB 30.300 30.300 33.065 -2.765 RESID 154 (M): H 8.810 8.810 8.595 0.215 RESID 155 (L): N 132.100 132.100 126.202 5.898 RESID 155 (L): HA 4.530 4.530 4.706 -0.176 RESID 155 (L): C 177.700 177.700 177.218 0.482 RESID 155 (L): CA 56.800 56.800 55.146 1.654 RESID 155 (L): CB 42.100 42.100 42.697 -0.597 RESID 155 (L): H 9.290 9.290 8.171 1.119 RESID 156 (K): N 116.500 116.500 117.949 -1.449 RESID 156 (K): HA 4.670 4.670 4.775 -0.105 RESID 156 (K): C 173.200 173.200 174.448 -1.248 RESID 156 (K): CA 56.000 56.000 54.502 1.498 RESID 156 (K): CB 36.300 36.300 37.226 -0.926 RESID 156 (K): H 7.920 7.920 7.764 0.156 RESID 157 (V): N 124.800 124.800 120.703 4.097 RESID 157 (V): HA 4.700 4.700 4.678 0.022 RESID 157 (V): C 175.500 175.500 174.126 1.374 RESID 157 (V): CA 62.500 62.500 61.330 1.170 RESID 157 (V): CB 33.600 33.600 34.842 -1.242 RESID 157 (V): H 9.230 9.230 8.333 0.897 RESID 158 (E): N 126.300 126.300 129.559 -3.259 RESID 158 (E): HA 4.760 4.760 4.689 0.071 RESID 158 (E): C 175.000 175.000 175.062 -0.062 RESID 158 (E): CA 54.600 54.600 54.694 -0.094 RESID 158 (E): CB 34.000 34.000 33.309 0.691 RESID 158 (E): H 9.050 9.050 8.719 0.331 RESID 159 (S): N 120.600 120.600 119.952 0.648 RESID 159 (S): HA 4.430 4.430 4.603 -0.173 RESID 159 (S): C 171.900 171.900 172.704 -0.804 RESID 159 (S): CA 58.400 58.400 56.568 1.832 RESID 159 (S): CB 61.900 61.900 63.208 -1.308 RESID 159 (S): H 8.840 8.840 8.735 0.105 RESID 160 (P): HA 4.290 4.290 4.566 -0.276 RESID 160 (P): C 177.400 177.400 176.828 0.572 RESID 160 (P): CA 64.200 64.200 64.061 0.139 RESID 160 (P): CB 31.700 31.700 30.721 0.979 RESID 161 (G): N 110.400 110.400 114.393 -3.993 RESID 161 (G): C 175.600 175.600 175.231 0.369 RESID 161 (G): CA 45.400 45.400 45.565 -0.165 RESID 161 (G): H 8.440 8.440 8.421 0.019 RESID 162 (T): N 108.200 108.200 117.255 -9.055 RESID 162 (T): HA 4.470 4.470 4.376 0.094 RESID 162 (T): C 173.400 173.400 175.193 -1.793 RESID 162 (T): CA 62.400 62.400 62.383 0.017 RESID 162 (T): CB 70.300 70.300 69.763 0.537 RESID 162 (T): H 7.600 7.600 7.959 -0.359 RESID 163 (Y): N 117.900 117.900 122.258 -4.358 RESID 163 (Y): HA 4.940 4.940 4.716 0.224 RESID 163 (Y): C 174.300 174.300 174.862 -0.562 RESID 163 (Y): CA 54.700 54.700 56.683 -1.983 RESID 163 (Y): CB 40.300 40.300 38.741 1.559 RESID 163 (Y): H 7.070 7.070 7.818 -0.748 RESID 164 (Q): N 121.900 121.900 121.478 0.422 RESID 164 (Q): HA 4.260 4.260 3.989 0.271 RESID 164 (Q): C 175.500 175.500 174.393 1.107 RESID 164 (Q): CA 55.700 55.700 56.350 -0.650 RESID 164 (Q): CB 29.500 29.500 28.503 0.997 RESID 164 (Q): H 8.720 8.720 8.495 0.225 RESID 165 (Q): N 125.000 125.000 121.630 3.370 RESID 165 (Q): HA 4.390 4.390 4.467 -0.077 RESID 165 (Q): C 174.600 174.600 175.171 -0.571 RESID 165 (Q): CA 55.900 55.900 55.246 0.654 RESID 165 (Q): CB 30.200 30.200 29.288 0.912 RESID 165 (Q): H 8.640 8.640 8.424 0.216 N HA C CA CB H RESID 3 (D): ----- -0.040 0.011 -0.653 0.351 ----- RESID 4 (I): 0.351 -0.114 -0.600 1.002 0.565 -0.031 RESID 5 (I): -0.683 0.061 1.507 0.237 -0.499 -0.117 RESID 6 (A): 3.905 -0.069 0.713 0.000 0.473 -0.332 RESID 7 (R): 2.265 -0.123 2.176 1.279 0.294 0.778 RESID 8 (L): 1.259 -0.148 0.314 1.431 -0.990 0.159 RESID 9 (R): 0.956 -0.164 2.826 1.104 0.210 0.221 RESID 10 (E): 1.409 -0.140 0.024 1.429 0.635 -0.112 RESID 11 (D): -1.603 0.583 0.477 -0.349 2.158 0.089 RESID 12 (G): 0.110 ----- -0.791 1.675 ----- 0.129 RESID 13 (I): 0.095 0.590 0.933 0.169 2.238 0.374 RESID 14 (Q): 4.700 0.089 0.983 -0.601 -2.917 1.229 RESID 15 (K): 4.036 1.691 -0.541 1.120 1.603 0.534 RESID 16 (R): 4.570 0.022 1.079 -0.517 0.540 0.457 RESID 17 (V): 2.143 -0.468 -0.212 2.814 -2.143 0.664 RESID 18 (I): 3.138 -0.040 -0.621 -1.294 -0.199 0.171 RESID 19 (Q): 1.531 0.011 -0.317 0.286 3.308 0.525 RESID 20 (E): 0.003 -0.080 1.114 0.399 0.280 -0.012 RESID 21 (G): -4.379 ----- -2.594 -1.513 ----- 1.379 RESID 22 (R): -3.456 0.074 0.321 -0.324 0.170 0.595 RESID 23 (G): -2.077 ----- 0.790 0.464 ----- 0.088 RESID 24 (E): -0.996 -0.064 0.936 -0.384 0.056 -0.007 RESID 25 (L): 0.396 -0.262 -0.971 1.124 0.957 0.388 RESID 26 (P): ----- -0.375 -2.785 0.227 -1.622 ----- RESID 27 (D): 0.317 0.003 -0.258 -2.123 -0.871 -0.020 RESID 28 (F): 2.981 -0.030 0.603 1.157 1.630 -0.424 RESID 29 (Q): 0.411 -0.253 1.773 1.587 -1.188 0.580 RESID 30 (D): 4.271 -0.280 -0.126 1.826 0.173 0.427 RESID 31 (G): -1.750 ----- 2.496 0.347 ----- 0.166 RESID 32 (T): 8.095 0.219 -0.642 3.963 -1.240 1.261 RESID 33 (K): -1.112 0.435 0.127 -0.031 1.834 0.898 RESID 34 (A): 3.200 0.587 -0.927 -0.426 1.386 1.074 RESID 35 (T): -2.772 0.409 0.244 0.170 0.053 0.668 RESID 36 (F): -1.194 0.359 0.176 -0.415 0.747 0.722 RESID 37 (H): 0.766 0.159 0.384 -1.065 1.490 -0.115 RESID 38 (Y): 0.988 1.040 0.258 -0.731 2.306 -0.008 RESID 39 (R): -5.277 0.686 0.288 -0.245 1.290 0.917 RESID 40 (T): 3.933 0.470 -0.189 0.472 1.156 1.137 RESID 41 (L): 5.748 0.065 1.674 0.682 -1.108 1.287 RESID 42 (H): -0.647 -0.270 -0.466 -0.234 0.588 -0.511 RESID 43 (S): -5.407 0.105 -0.703 -3.591 -0.241 -0.259 RESID 44 (D): 3.677 -0.201 -0.548 -1.465 -0.408 -0.495 RESID 45 (D): -1.927 -0.075 0.361 0.132 -0.595 -0.578 RESID 46 (E): -0.300 -0.195 0.278 1.299 -0.646 -0.215 RESID 47 (G): 1.589 ----- 0.073 1.103 ----- -0.507 RESID 48 (T): 3.072 -0.498 0.518 3.001 -1.579 1.021 RESID 49 (V): -1.438 0.073 0.688 1.186 0.894 -0.058 RESID 50 (L): 2.203 -0.159 -1.084 0.924 1.377 0.849 RESID 51 (D): -6.175 0.230 0.625 0.932 4.000 -0.590 RESID 52 (D): -0.258 0.524 1.696 0.123 -0.447 0.183 RESID 53 (S): 4.956 -0.124 1.201 2.679 -4.271 0.695 RESID 54 (R): 1.766 -0.193 1.868 2.127 1.079 0.522 RESID 55 (A): -0.074 0.010 0.345 0.126 -0.440 -0.670 RESID 56 (R): -2.866 0.071 -0.026 0.795 -0.068 -0.234 RESID 57 (G): -2.278 ----- -0.558 0.967 ----- -0.045 RESID 58 (K): -0.772 -0.038 -1.720 1.043 0.748 -0.224 RESID 59 (P): ----- -0.212 -0.839 0.426 -0.748 ----- RESID 60 (M): 1.412 -0.370 -1.371 -0.545 -1.699 -0.050 RESID 61 (E): 1.264 0.598 0.059 -1.668 1.042 -0.765 RESID 62 (L): -2.513 0.066 -0.294 1.028 2.478 0.582 RESID 63 (I): -0.004 0.432 0.264 0.026 -1.125 0.363 RESID 64 (I): 1.168 -0.343 1.342 0.597 -0.678 0.599 RESID 65 (G): 0.337 ----- 1.442 -0.773 ----- 0.650 RESID 66 (K): 1.333 0.101 0.801 -2.069 -2.878 -0.239 RESID 67 (K): -1.738 -0.487 1.591 -0.326 -3.614 1.059 RESID 68 (F): 1.695 -0.236 2.567 1.752 -2.176 0.260 RESID 69 (K): 0.261 -0.691 -2.133 1.567 -0.315 -0.936 RESID 70 (L): -6.777 0.005 ----- -1.582 -0.384 -2.181 RESID 71 (P): ----- -0.372 1.157 1.494 0.160 ----- RESID 72 (V): -3.067 0.200 -0.428 -1.875 -1.015 0.694 RESID 73 (W): 0.180 -0.017 -0.264 -1.079 -0.037 -0.203 RESID 74 (E): 0.731 -0.481 -1.751 1.369 0.014 -0.458 RESID 75 (T): -2.110 -0.428 ----- -0.241 0.326 -0.076 RESID 76 (I): -8.408 ----- ----- ----- ----- -0.138 RESID 77 (V): 8.289 -0.746 -1.072 2.526 -0.399 0.233 RESID 78 (C): -10.156 -0.986 -2.927 -1.035 -1.055 -1.471 RESID 79 (T): -4.839 0.362 0.176 -2.271 2.040 -0.906 RESID 80 (M): 1.364 -0.124 -1.570 1.593 0.745 0.376 RESID 81 (R): -5.239 -0.292 1.666 1.194 1.261 -1.146 RESID 82 (E): -1.412 -0.622 -0.517 1.869 0.839 -0.233 RESID 83 (G): -0.478 ----- -0.172 0.612 ----- -0.237 RESID 84 (E): 1.685 -0.606 0.547 1.022 1.681 -0.102 RESID 85 (I): -1.984 0.562 1.679 0.192 0.301 0.422 RESID 86 (A): -1.368 0.048 -1.029 0.016 1.612 0.756 RESID 87 (Q): -5.911 0.604 0.415 0.058 1.446 0.724 RESID 88 (F): 0.898 0.446 0.976 -1.501 0.548 1.230 RESID 89 (L): 12.087 -0.806 -0.105 1.258 -0.858 0.567 RESID 90 (C): 8.570 0.338 -1.337 0.972 -1.251 0.959 RESID 91 (D): -2.201 -0.205 -2.320 -0.089 0.249 -0.272 RESID 92 (I): -4.074 -0.361 0.843 1.725 1.142 -0.162 RESID 93 (K): -2.593 0.168 -0.419 0.021 -1.098 0.791 RESID 94 (H): -0.253 0.130 1.570 -0.366 1.711 0.019 RESID 95 (V): -8.833 0.461 -0.213 -1.912 1.776 0.466 RESID 96 (V): 1.616 0.104 0.897 0.124 0.593 -0.234 RESID 97 (L): 4.009 -0.097 -0.322 0.476 0.658 0.679 RESID 98 (Y): -4.195 -0.439 -2.262 1.722 1.047 0.527 RESID 99 (P): ----- -0.087 0.042 2.212 0.235 ----- RESID 100 (L): -2.175 -0.265 1.528 1.031 0.295 -0.123 RESID 101 (V): 1.720 -0.324 1.129 0.610 0.740 -0.067 RESID 102 (A): 0.352 -0.097 0.715 -0.077 0.111 1.343 RESID 103 (K): 3.618 -0.740 1.533 3.333 0.642 -0.985 RESID 104 (S): 0.576 -0.191 1.906 2.308 -2.357 -0.462 RESID 105 (L): 0.014 0.086 2.552 -0.258 -0.540 -0.267 RESID 106 (R): -0.647 -0.237 -0.809 0.442 0.403 0.532 RESID 107 (N): 0.303 -0.122 -1.295 -1.584 0.022 -0.793 RESID 108 (I): -0.649 0.230 -1.389 -0.583 1.881 0.636 RESID 109 (A): 5.195 0.221 -0.961 -0.561 1.024 0.479 RESID 110 (V): -1.356 0.551 0.550 -2.317 0.420 0.510 RESID 111 (G): 6.602 ----- 0.464 0.600 ----- 0.853 RESID 112 (K): -4.804 -0.186 0.644 0.028 1.352 -0.177 RESID 113 (D): -3.595 -0.110 0.244 0.459 -1.011 0.474 RESID 114 (P): ----- 0.066 -0.050 -0.777 -0.121 ----- RESID 115 (L): 2.368 -0.069 0.554 0.122 -0.743 0.706 RESID 116 (E): 0.568 -0.087 1.255 1.615 0.806 0.078 RESID 117 (G): -3.701 ----- 0.586 0.667 ----- 0.072 RESID 118 (Q): -2.067 0.277 ----- -1.151 0.487 -0.261 RESID 120 (H): ----- 0.116 ----- 2.729 -1.308 ----- RESID 121 (C): ----- ----- 3.382 ----- ----- ----- RESID 122 (C): -6.944 0.377 ----- -6.952 15.579 -0.804 RESID 123 (G): ----- ----- 0.006 0.201 ----- ----- RESID 124 (V): 1.833 0.374 1.928 0.225 1.984 -0.258 RESID 125 (A): -1.260 -0.181 1.138 1.200 -1.643 0.708 RESID 126 (Q): -5.061 -0.109 ----- 0.206 0.886 -0.197 RESID 128 (R): ----- -0.211 2.238 0.051 -1.730 ----- RESID 129 (E): -2.760 -0.475 ----- 0.911 -1.131 -0.128 RESID 130 (H): ----- -0.155 ----- 0.303 0.373 ----- RESID 131 (S): ----- 0.097 ----- 0.469 -2.570 ----- RESID 132 (S): ----- -0.217 1.812 -0.219 -0.327 ----- RESID 133 (L): 5.691 0.298 1.935 -0.424 1.307 1.627 RESID 134 (G): -5.074 ----- -0.080 0.250 ----- 0.487 RESID 135 (H): -4.213 -0.217 ----- -0.902 0.459 -0.703 RESID 136 (A): ----- -0.312 2.185 3.076 -1.966 ----- RESID 137 (D): -0.880 -0.240 1.473 -0.859 -3.883 0.391 RESID 138 (L): 8.043 -0.171 0.829 -0.153 -0.497 -0.164 RESID 139 (D): 1.257 -0.042 1.827 0.818 -0.695 0.323 RESID 140 (A): 0.538 0.061 1.258 0.511 -0.585 0.156 RESID 141 (L): 2.404 -0.107 -0.044 0.280 0.458 -0.115 RESID 142 (Q): 1.344 0.083 -0.041 0.763 -0.107 -0.078 RESID 143 (Q): -2.052 -0.160 -0.072 0.600 -0.585 -0.737 RESID 144 (N): -0.785 -0.003 -3.077 0.235 -0.437 -0.261 RESID 145 (P): ----- -0.079 0.445 0.987 0.313 ----- RESID 146 (Q): -4.155 0.066 ----- 0.407 1.711 0.190 RESID 147 (P): ----- -0.271 0.394 0.739 -0.187 ----- RESID 148 (L): -5.466 0.333 -1.752 -0.940 2.898 -1.005 RESID 149 (I): -1.098 0.450 0.760 -0.331 3.177 0.033 RESID 150 (F): -4.478 1.111 0.114 -0.221 1.838 0.052 RESID 151 (H): 4.045 0.471 0.068 1.467 2.778 1.553 RESID 152 (M): -1.675 0.394 -0.865 -0.324 2.809 1.257 RESID 153 (E): -1.256 0.302 0.077 -1.392 -0.641 0.316 RESID 154 (M): -2.736 0.307 0.988 -0.477 -2.765 0.215 RESID 155 (L): 5.898 -0.176 0.482 1.654 -0.597 1.119 RESID 156 (K): -1.449 -0.105 -1.248 1.498 -0.926 0.156 RESID 157 (V): 4.097 0.022 1.374 1.170 -1.242 0.897 RESID 158 (E): -3.259 0.071 -0.062 -0.094 0.691 0.331 RESID 159 (S): 0.648 -0.173 -0.804 1.832 -1.308 0.105 RESID 160 (P): ----- -0.276 0.572 0.139 0.979 ----- RESID 161 (G): -3.993 ----- 0.369 -0.165 ----- 0.019 RESID 162 (T): -9.055 0.094 -1.793 0.017 0.537 -0.359 RESID 163 (Y): -4.358 0.224 -0.562 -1.983 1.559 -0.748 RESID 164 (Q): 0.422 0.271 1.107 -0.650 0.997 0.225 RESID 165 (Q): 3.370 -0.077 -0.571 0.654 0.912 0.216 DATA CS_STAT_INFO N RMS: 3.681 ppm Count: 144 Average Difference: 0.208 +/- 3.687 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 173 Average Difference: -0.038 +/- 0.378 ppm DATA CS_STAT_INFO C RMS: 1.220 ppm Count: 149 Average Difference: -0.234 +/- 1.202 ppm DATA CS_STAT_INFO CA RMS: 1.359 ppm Count: 160 Average Difference: -0.281 +/- 1.334 ppm DATA CS_STAT_INFO CB RMS: 1.916 ppm Count: 147 Average Difference: -0.248 +/- 1.906 ppm DATA CS_STAT_INFO HN RMS: 0.645 ppm Count: 144 Average Difference: -0.168 +/- 0.625 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 3.970 3.970 4.610 -0.640 RESID 2 (A): CA 51.900 51.900 51.711 0.189 RESID 2 (A): CB 20.300 20.300 21.105 -0.805 RESID 3 (D): HA 4.730 4.730 4.785 -0.055 RESID 3 (D): C 176.300 176.300 176.480 -0.180 RESID 3 (D): CA 53.600 53.600 53.980 -0.380 RESID 3 (D): CB 41.500 41.500 41.578 -0.078 RESID 4 (I): N 123.600 123.600 124.191 -0.591 RESID 4 (I): HA 3.840 3.840 3.879 -0.039 RESID 4 (I): C 176.900 176.900 177.918 -1.018 RESID 4 (I): CA 63.800 63.800 63.073 0.727 RESID 4 (I): CB 38.500 38.500 37.358 1.142 RESID 4 (I): H 8.430 8.430 8.708 -0.278 RESID 5 (I): N 120.000 120.000 121.344 -1.344 RESID 5 (I): HA 3.740 3.740 3.702 0.038 RESID 5 (I): C 179.400 179.400 178.291 1.109 RESID 5 (I): CA 64.200 64.200 64.172 0.028 RESID 5 (I): CB 35.800 35.800 36.139 -0.339 RESID 5 (I): H 7.840 7.840 7.926 -0.086 RESID 6 (A): N 124.500 124.500 120.663 3.837 RESID 6 (A): HA 4.100 4.100 4.207 -0.107 RESID 6 (A): C 180.000 180.000 179.226 0.774 RESID 6 (A): CA 55.100 55.100 54.840 0.260 RESID 6 (A): CB 18.500 18.500 18.238 0.262 RESID 6 (A): H 8.040 8.040 8.271 -0.231 RESID 7 (R): N 119.200 119.200 116.806 2.394 RESID 7 (R): HA 4.090 4.090 4.154 -0.064 RESID 7 (R): C 179.800 179.800 177.782 2.018 RESID 7 (R): CA 59.200 59.200 58.135 1.065 RESID 7 (R): CB 30.000 30.000 29.780 0.220 RESID 7 (R): H 8.080 8.080 7.433 0.647 RESID 8 (L): N 120.100 120.100 118.944 1.156 RESID 8 (L): HA 4.100 4.100 4.237 -0.137 RESID 8 (L): C 179.400 179.400 179.059 0.341 RESID 8 (L): CA 58.100 58.100 56.971 1.129 RESID 8 (L): CB 41.000 41.000 42.027 -1.027 RESID 8 (L): H 8.220 8.220 8.078 0.142 RESID 9 (R): N 120.700 120.700 119.679 1.021 RESID 9 (R): HA 4.010 4.010 4.219 -0.209 RESID 9 (R): C 180.800 180.800 178.073 2.727 RESID 9 (R): CA 59.800 59.800 58.691 1.109 RESID 9 (R): CB 29.800 29.800 29.531 0.269 RESID 9 (R): H 8.010 8.010 7.480 0.530 RESID 10 (E): N 119.700 119.700 118.196 1.504 RESID 10 (E): HA 4.150 4.150 4.308 -0.158 RESID 10 (E): C 176.900 176.900 176.820 0.080 RESID 10 (E): CA 58.700 58.700 57.182 1.518 RESID 10 (E): CB 29.400 29.400 28.952 0.448 RESID 10 (E): H 7.970 7.970 8.083 -0.113 RESID 11 (D): N 117.800 117.800 120.652 -2.852 RESID 11 (D): HA 5.210 5.210 4.766 0.444 RESID 11 (D): C 177.000 177.000 176.192 0.808 RESID 11 (D): CA 53.300 53.300 52.685 0.615 RESID 11 (D): CB 42.700 42.700 40.139 2.561 RESID 11 (D): H 7.630 7.630 7.485 0.145 RESID 12 (G): N 107.600 107.600 106.774 0.826 RESID 12 (G): C 173.800 173.800 174.043 -0.243 RESID 12 (G): CA 47.600 47.600 46.154 1.446 RESID 12 (G): H 8.010 8.010 8.074 -0.064 RESID 13 (I): N 120.200 120.200 113.249 6.951 RESID 13 (I): HA 4.880 4.880 4.927 -0.047 RESID 13 (I): C 175.000 175.000 173.574 1.426 RESID 13 (I): CA 60.400 60.400 58.699 1.701 RESID 13 (I): CB 40.900 40.900 40.462 0.438 RESID 13 (I): H 8.000 8.000 7.049 0.951 RESID 14 (Q): N 126.100 126.100 121.157 4.943 RESID 14 (Q): HA 4.570 4.570 4.667 -0.097 RESID 14 (Q): C 174.900 174.900 174.773 0.127 RESID 14 (Q): CA 54.100 54.100 53.451 0.649 RESID 14 (Q): CB 29.700 29.700 32.322 -2.622 RESID 14 (Q): H 9.130 9.130 7.975 1.155 RESID 15 (K): N 127.900 127.900 120.071 7.829 RESID 15 (K): HA 4.690 4.690 2.948 1.742 RESID 15 (K): C 174.600 174.600 174.884 -0.284 RESID 15 (K): CA 55.500 55.500 54.718 0.782 RESID 15 (K): CB 34.900 34.900 33.607 1.293 RESID 15 (K): H 8.670 8.670 8.095 0.575 RESID 16 (R): N 128.000 128.000 123.392 4.608 RESID 16 (R): HA 4.470 4.470 4.322 0.148 RESID 16 (R): C 174.900 174.900 174.086 0.814 RESID 16 (R): CA 55.000 55.000 55.963 -0.963 RESID 16 (R): CB 33.300 33.300 32.829 0.471 RESID 16 (R): H 8.800 8.800 8.049 0.751 RESID 17 (V): N 127.300 127.300 125.306 1.994 RESID 17 (V): HA 3.640 3.640 4.116 -0.476 RESID 17 (V): C 175.400 175.400 175.651 -0.251 RESID 17 (V): CA 64.700 64.700 61.754 2.946 RESID 17 (V): CB 31.600 31.600 33.694 -2.094 RESID 17 (V): H 9.080 9.080 8.380 0.700 RESID 18 (I): N 131.000 131.000 128.251 2.749 RESID 18 (I): HA 3.990 3.990 3.999 -0.009 RESID 18 (I): C 175.800 175.800 176.467 -0.667 RESID 18 (I): CA 61.900 61.900 63.379 -1.479 RESID 18 (I): CB 38.300 38.300 38.451 -0.151 RESID 18 (I): H 8.860 8.860 8.675 0.185 RESID 19 (Q): N 120.600 120.600 118.951 1.649 RESID 19 (Q): HA 4.570 4.570 4.559 0.011 RESID 19 (Q): C 174.200 174.200 174.501 -0.301 RESID 19 (Q): CA 54.700 54.700 54.418 0.282 RESID 19 (Q): CB 33.400 33.400 30.172 3.228 RESID 19 (Q): H 8.260 8.260 7.730 0.530 RESID 20 (E): N 126.600 126.600 126.064 0.536 RESID 20 (E): HA 4.150 4.150 4.152 -0.002 RESID 20 (E): C 177.800 177.800 176.691 1.109 RESID 20 (E): CA 57.100 57.100 56.982 0.118 RESID 20 (E): CB 30.100 30.100 30.228 -0.128 RESID 20 (E): H 8.880 8.880 8.896 -0.016 RESID 21 (G): N 109.100 109.100 112.586 -3.486 RESID 21 (G): C 171.600 171.600 174.017 -2.417 RESID 21 (G): CA 43.600 43.600 44.854 -1.254 RESID 21 (G): H 9.540 9.540 8.026 1.514 RESID 22 (R): N 117.200 117.200 120.628 -3.428 RESID 22 (R): HA 4.690 4.690 4.568 0.122 RESID 22 (R): C 176.200 176.200 175.915 0.285 RESID 22 (R): CA 54.400 54.400 55.366 -0.966 RESID 22 (R): CB 33.200 33.200 32.230 0.970 RESID 22 (R): H 8.500 8.500 7.923 0.577 RESID 23 (G): N 108.200 108.200 112.170 -3.970 RESID 23 (G): C 174.100 174.100 173.644 0.456 RESID 23 (G): CA 45.100 45.100 45.041 0.059 RESID 23 (G): H 8.600 8.600 8.553 0.047 RESID 24 (E): N 120.000 120.000 121.814 -1.814 RESID 24 (E): HA 4.420 4.420 4.632 -0.212 RESID 24 (E): C 177.000 177.000 175.659 1.341 RESID 24 (E): CA 54.800 54.800 54.800 0.000 RESID 24 (E): CB 30.900 30.900 30.948 -0.048 RESID 24 (E): H 8.510 8.510 8.455 0.055 RESID 25 (L): N 126.400 126.400 124.225 2.175 RESID 25 (L): HA 4.300 4.300 4.717 -0.417 RESID 25 (L): C 175.000 175.000 175.678 -0.678 RESID 25 (L): CA 54.100 54.100 52.212 1.888 RESID 25 (L): CB 42.200 42.200 41.942 0.258 RESID 25 (L): H 8.830 8.830 8.508 0.322 RESID 26 (P): HA 4.210 4.210 4.714 -0.504 RESID 26 (P): C 173.800 173.800 176.655 -2.855 RESID 26 (P): CA 62.400 62.400 61.891 0.509 RESID 26 (P): CB 31.300 31.300 32.976 -1.676 RESID 27 (D): N 118.700 118.700 118.740 -0.040 RESID 27 (D): HA 4.520 4.520 4.490 0.030 RESID 27 (D): C 176.800 176.800 176.985 -0.185 RESID 27 (D): CA 54.000 54.000 56.238 -2.238 RESID 27 (D): CB 40.300 40.300 41.046 -0.746 RESID 27 (D): H 8.240 8.240 8.133 0.107 RESID 28 (F): N 119.300 119.300 115.432 3.868 RESID 28 (F): HA 4.010 4.010 4.098 -0.088 RESID 28 (F): C 174.800 174.800 174.366 0.434 RESID 28 (F): CA 60.100 60.100 58.998 1.102 RESID 28 (F): CB 38.300 38.300 36.377 1.923 RESID 28 (F): H 8.030 8.030 7.758 0.272 RESID 29 (Q): N 117.700 117.700 118.607 -0.907 RESID 29 (Q): HA 4.420 4.420 4.635 -0.215 RESID 29 (Q): C 176.000 176.000 174.377 1.623 RESID 29 (Q): CA 55.000 55.000 54.243 0.757 RESID 29 (Q): CB 31.200 31.200 31.566 -0.366 RESID 29 (Q): H 8.220 8.220 7.562 0.658 RESID 30 (D): N 123.300 123.300 119.469 3.831 RESID 30 (D): HA 4.180 4.180 4.573 -0.393 RESID 30 (D): C 177.000 177.000 177.041 -0.041 RESID 30 (D): CA 56.600 56.600 54.720 1.880 RESID 30 (D): CB 40.100 40.100 39.657 0.443 RESID 30 (D): H 8.850 8.850 8.434 0.416 RESID 31 (G): N 110.900 110.900 112.540 -1.640 RESID 31 (G): C 175.500 175.500 173.057 2.443 RESID 31 (G): CA 45.100 45.100 44.738 0.362 RESID 31 (G): H 8.950 8.950 8.729 0.221 RESID 32 (T): N 123.400 123.400 116.034 7.366 RESID 32 (T): HA 4.430 4.430 4.341 0.089 RESID 32 (T): C 172.100 172.100 172.865 -0.765 RESID 32 (T): CA 65.600 65.600 62.504 3.096 RESID 32 (T): CB 69.400 69.400 70.394 -0.994 RESID 32 (T): H 8.600 8.600 7.350 1.250 RESID 33 (K): N 127.800 127.800 129.436 -1.636 RESID 33 (K): HA 5.040 5.040 4.701 0.339 RESID 33 (K): C 175.000 175.000 175.073 -0.073 RESID 33 (K): CA 55.000 55.000 54.447 0.553 RESID 33 (K): CB 34.600 34.600 32.786 1.814 RESID 33 (K): H 9.140 9.140 8.191 0.949 RESID 34 (A): N 134.600 134.600 131.429 3.171 RESID 34 (A): HA 5.330 5.330 4.809 0.521 RESID 34 (A): C 175.100 175.100 176.040 -0.940 RESID 34 (A): CA 50.500 50.500 50.883 -0.383 RESID 34 (A): CB 21.700 21.700 20.294 1.406 RESID 34 (A): H 9.570 9.570 8.502 1.068 RESID 35 (T): N 120.100 120.100 123.138 -3.038 RESID 35 (T): HA 5.370 5.370 4.948 0.422 RESID 35 (T): C 173.800 173.800 173.496 0.304 RESID 35 (T): CA 61.900 61.900 61.797 0.103 RESID 35 (T): CB 69.700 69.700 69.596 0.104 RESID 35 (T): H 9.090 9.090 8.491 0.599 RESID 36 (F): N 122.200 122.200 123.550 -1.350 RESID 36 (F): HA 5.460 5.460 5.075 0.385 RESID 36 (F): C 173.200 173.200 172.994 0.206 RESID 36 (F): CA 55.500 55.500 55.874 -0.374 RESID 36 (F): CB 41.600 41.600 40.840 0.759 RESID 36 (F): H 8.810 8.810 7.921 0.889 RESID 37 (H): N 118.700 118.700 117.678 1.022 RESID 37 (H): HA 5.310 5.310 4.972 0.338 RESID 37 (H): C 175.600 175.600 174.475 1.125 RESID 37 (H): CA 55.300 55.300 55.578 -0.279 RESID 37 (H): CB 34.400 34.400 33.482 0.918 RESID 37 (H): H 8.740 8.740 8.813 -0.073 RESID 38 (Y): N 118.000 118.000 117.205 0.795 RESID 38 (Y): HA 6.240 6.240 5.308 0.932 RESID 38 (Y): C 174.000 174.000 173.308 0.692 RESID 38 (Y): CA 55.700 55.700 56.149 -0.449 RESID 38 (Y): CB 44.300 44.300 41.591 2.709 RESID 38 (Y): H 9.530 9.530 8.776 0.754 RESID 39 (R): N 120.600 120.600 125.030 -4.430 RESID 39 (R): HA 5.360 5.360 4.603 0.757 RESID 39 (R): C 175.200 175.200 174.895 0.305 RESID 39 (R): CA 55.100 55.100 55.384 -0.284 RESID 39 (R): CB 34.700 34.700 33.183 1.517 RESID 39 (R): H 9.340 9.340 8.444 0.896 RESID 40 (T): N 123.200 123.200 118.900 4.300 RESID 40 (T): HA 5.480 5.480 4.800 0.680 RESID 40 (T): C 173.600 173.600 173.672 -0.072 RESID 40 (T): CA 61.300 61.300 60.804 0.496 RESID 40 (T): CB 70.100 70.100 68.903 1.197 RESID 40 (T): H 9.220 9.220 8.064 1.156 RESID 41 (L): N 128.300 128.300 122.262 6.038 RESID 41 (L): HA 5.280 5.280 5.134 0.146 RESID 41 (L): C 176.700 176.700 174.952 1.748 RESID 41 (L): CA 53.700 53.700 52.966 0.734 RESID 41 (L): CB 44.800 44.800 45.757 -0.957 RESID 41 (L): H 9.770 9.770 8.367 1.403 RESID 42 (H): N 118.700 118.700 119.606 -0.906 RESID 42 (H): HA 4.420 4.420 4.650 -0.230 RESID 42 (H): C 175.700 175.700 175.698 0.002 RESID 42 (H): CA 57.600 57.600 58.165 -0.565 RESID 42 (H): CB 31.500 31.500 30.675 0.825 RESID 42 (H): H 8.230 8.230 8.733 -0.503 RESID 43 (S): N 115.100 115.100 120.583 -5.483 RESID 43 (S): HA 4.370 4.370 4.283 0.087 RESID 43 (S): C 174.800 174.800 175.301 -0.501 RESID 43 (S): CA 57.900 57.900 61.484 -3.584 RESID 43 (S): CB 63.300 63.300 63.575 -0.275 RESID 43 (S): H 8.740 8.740 8.817 -0.077 RESID 44 (D): N 120.800 120.800 118.138 2.662 RESID 44 (D): HA 4.610 4.610 4.814 -0.204 RESID 44 (D): C 176.200 176.200 176.639 -0.439 RESID 44 (D): CA 53.100 53.100 54.394 -1.294 RESID 44 (D): CB 40.900 40.900 42.529 -1.629 RESID 44 (D): H 8.020 8.020 8.708 -0.688 RESID 45 (D): N 118.700 118.700 120.565 -1.865 RESID 45 (D): HA 4.360 4.360 4.432 -0.072 RESID 45 (D): C 177.400 177.400 176.674 0.726 RESID 45 (D): CA 56.300 56.300 56.654 -0.354 RESID 45 (D): CB 40.500 40.500 41.050 -0.550 RESID 45 (D): H 8.140 8.140 8.661 -0.521 RESID 46 (E): N 118.700 118.700 118.019 0.681 RESID 46 (E): HA 4.120 4.120 4.341 -0.221 RESID 46 (E): C 177.300 177.300 177.277 0.023 RESID 46 (E): CA 57.800 57.800 56.851 0.949 RESID 46 (E): CB 29.700 29.700 30.725 -1.025 RESID 46 (E): H 8.290 8.290 8.031 0.259 RESID 47 (G): N 109.200 109.200 107.964 1.236 RESID 47 (G): C 174.700 174.700 174.304 0.396 RESID 47 (G): CA 46.800 46.800 45.510 1.290 RESID 47 (G): H 8.000 8.000 8.446 -0.446 RESID 48 (T): N 117.500 117.500 114.108 3.392 RESID 48 (T): HA 3.940 3.940 4.445 -0.505 RESID 48 (T): C 174.500 174.500 174.180 0.320 RESID 48 (T): CA 64.200 64.200 60.556 3.644 RESID 48 (T): CB 68.800 68.800 70.163 -1.363 RESID 48 (T): H 8.730 8.730 7.683 1.047 RESID 49 (V): N 127.100 127.100 128.189 -1.089 RESID 49 (V): HA 4.180 4.180 4.039 0.141 RESID 49 (V): C 176.800 176.800 175.805 0.995 RESID 49 (V): CA 63.000 63.000 62.542 0.458 RESID 49 (V): CB 32.700 32.700 32.331 0.369 RESID 49 (V): H 8.560 8.560 8.522 0.038 RESID 50 (L): N 129.000 129.000 127.163 1.837 RESID 50 (L): HA 4.390 4.390 4.627 -0.237 RESID 50 (L): C 175.700 175.700 176.757 -1.057 RESID 50 (L): CA 57.000 57.000 56.024 0.976 RESID 50 (L): CB 44.200 44.200 42.822 1.378 RESID 50 (L): H 9.270 9.270 8.347 0.923 RESID 51 (D): N 113.700 113.700 119.770 -6.070 RESID 51 (D): HA 5.090 5.090 4.882 0.208 RESID 51 (D): C 174.300 174.300 173.667 0.633 RESID 51 (D): CA 54.500 54.500 53.730 0.770 RESID 51 (D): CB 48.400 48.400 44.578 3.822 RESID 51 (D): H 7.360 7.360 7.887 -0.527 RESID 52 (D): N 120.000 120.000 119.097 0.903 RESID 52 (D): HA 5.160 5.160 4.653 0.507 RESID 52 (D): C 177.000 177.000 174.041 2.959 RESID 52 (D): CA 53.300 53.300 53.409 -0.109 RESID 52 (D): CB 43.400 43.400 43.663 -0.263 RESID 52 (D): H 8.330 8.330 8.048 0.282 RESID 53 (S): N 123.900 123.900 118.500 5.400 RESID 53 (S): HA 4.430 4.430 4.614 -0.184 RESID 53 (S): C 177.300 177.300 175.717 1.583 RESID 53 (S): CA 62.700 62.700 58.915 3.785 RESID 53 (S): CB 61.200 61.200 64.312 -3.112 RESID 53 (S): H 8.930 8.930 8.120 0.810 RESID 54 (R): N 123.800 123.800 121.679 2.121 RESID 54 (R): HA 3.550 3.550 3.689 -0.139 RESID 54 (R): C 179.500 179.500 177.902 1.598 RESID 54 (R): CA 59.700 59.700 57.691 2.009 RESID 54 (R): CB 29.100 29.100 28.569 0.531 RESID 54 (R): H 8.430 8.430 7.952 0.478 RESID 55 (A): N 121.900 121.900 122.271 -0.371 RESID 55 (A): HA 4.100 4.100 4.105 -0.005 RESID 55 (A): C 179.100 179.100 178.887 0.213 RESID 55 (A): CA 54.400 54.400 54.143 0.257 RESID 55 (A): CB 18.000 18.000 18.061 -0.061 RESID 55 (A): H 7.460 7.460 8.246 -0.786 RESID 56 (R): N 115.000 115.000 117.517 -2.517 RESID 56 (R): HA 4.430 4.430 4.240 0.190 RESID 56 (R): C 177.300 177.300 177.298 0.002 RESID 56 (R): CA 56.700 56.700 55.876 0.824 RESID 56 (R): CB 30.900 30.900 30.103 0.797 RESID 56 (R): H 7.490 7.490 7.748 -0.258 RESID 57 (G): N 106.700 106.700 108.322 -1.622 RESID 57 (G): C 173.600 173.600 173.834 -0.234 RESID 57 (G): CA 46.000 46.000 45.268 0.732 RESID 57 (G): H 7.750 7.750 7.783 -0.033 RESID 58 (K): N 120.200 120.200 119.259 0.941 RESID 58 (K): HA 4.850 4.850 4.837 0.013 RESID 58 (K): C 172.900 172.900 174.135 -1.235 RESID 58 (K): CA 53.800 53.800 53.089 0.711 RESID 58 (K): CB 34.400 34.400 33.719 0.681 RESID 58 (K): H 7.580 7.580 7.902 -0.322 RESID 59 (P): HA 4.050 4.050 4.281 -0.231 RESID 59 (P): C 175.700 175.700 176.317 -0.617 RESID 59 (P): CA 62.400 62.400 61.932 0.468 RESID 59 (P): CB 31.400 31.400 32.310 -0.910 RESID 60 (M): N 121.300 121.300 118.823 2.477 RESID 60 (M): HA 4.350 4.350 4.684 -0.334 RESID 60 (M): C 173.400 173.400 174.825 -1.425 RESID 60 (M): CA 53.600 53.600 54.035 -0.435 RESID 60 (M): CB 31.900 31.900 33.407 -1.507 RESID 60 (M): H 8.300 8.300 8.286 0.014 RESID 61 (E): N 119.700 119.700 118.268 1.432 RESID 61 (E): HA 5.190 5.190 4.505 0.685 RESID 61 (E): C 175.200 175.200 175.275 -0.075 RESID 61 (E): CA 54.000 54.000 55.905 -1.905 RESID 61 (E): CB 32.900 32.900 32.015 0.885 RESID 61 (E): H 7.480 7.480 8.315 -0.835 RESID 62 (L): N 124.200 124.200 126.137 -1.937 RESID 62 (L): HA 4.520 4.520 4.463 0.057 RESID 62 (L): C 174.200 174.200 174.536 -0.336 RESID 62 (L): CA 54.600 54.600 53.510 1.090 RESID 62 (L): CB 47.200 47.200 45.399 1.801 RESID 62 (L): H 9.000 9.000 8.514 0.486 RESID 63 (I): N 125.700 125.700 125.339 0.361 RESID 63 (I): HA 4.860 4.860 4.411 0.449 RESID 63 (I): C 176.200 176.200 175.746 0.454 RESID 63 (I): CA 59.600 59.600 59.697 -0.097 RESID 63 (I): CB 37.600 37.600 39.186 -1.586 RESID 63 (I): H 8.710 8.710 8.264 0.446 RESID 64 (I): N 130.100 130.100 128.243 1.857 RESID 64 (I): HA 3.770 3.770 4.160 -0.390 RESID 64 (I): C 178.100 178.100 176.343 1.757 RESID 64 (I): CA 60.500 60.500 60.110 0.390 RESID 64 (I): CB 35.500 35.500 36.399 -0.899 RESID 64 (I): H 9.170 9.170 8.399 0.771 RESID 65 (G): N 117.300 117.300 116.581 0.719 RESID 65 (G): C 175.600 175.600 173.867 1.733 RESID 65 (G): CA 45.800 45.800 46.421 -0.621 RESID 65 (G): H 9.370 9.370 9.199 0.171 RESID 66 (K): N 119.500 119.500 119.310 0.190 RESID 66 (K): HA 4.500 4.500 4.443 0.057 RESID 66 (K): C 176.300 176.300 174.923 1.377 RESID 66 (K): CA 54.700 54.700 56.935 -2.235 RESID 66 (K): CB 31.000 31.000 33.800 -2.800 RESID 66 (K): H 7.900 7.900 8.294 -0.394 RESID 67 (K): N 119.100 119.100 119.943 -0.843 RESID 67 (K): HA 3.990 3.990 4.605 -0.615 RESID 67 (K): C 176.200 176.200 175.056 1.144 RESID 67 (K): CA 56.200 56.200 56.316 -0.116 RESID 67 (K): CB 28.800 28.800 32.604 -3.804 RESID 67 (K): H 9.080 9.080 7.989 1.091 RESID 68 (F): N 121.700 121.700 120.689 1.011 RESID 68 (F): HA 4.390 4.390 4.660 -0.270 RESID 68 (F): C 177.700 177.700 174.460 3.240 RESID 68 (F): CA 59.700 59.700 57.558 2.142 RESID 68 (F): CB 40.100 40.100 42.874 -2.774 RESID 68 (F): H 8.310 8.310 8.310 -0.000 RESID 69 (K): N 122.800 122.800 123.434 -0.634 RESID 69 (K): HA 3.710 3.710 4.298 -0.588 RESID 69 (K): C 173.900 173.900 176.047 -2.147 RESID 69 (K): CA 58.200 58.200 56.992 1.208 RESID 69 (K): CB 32.500 32.500 32.906 -0.406 RESID 69 (K): H 7.030 7.030 7.906 -0.876 RESID 70 (L): N 117.500 117.500 124.080 -6.580 RESID 70 (L): HA 4.900 4.900 4.717 0.183 RESID 70 (L): CA 50.600 50.600 52.023 -1.423 RESID 70 (L): CB 42.900 42.900 43.313 -0.413 RESID 70 (L): H 5.740 5.740 7.839 -2.099 RESID 71 (P): HA 4.410 4.410 4.535 -0.125 RESID 71 (P): C 179.300 179.300 178.049 1.251 RESID 71 (P): CA 65.800 65.800 64.579 1.221 RESID 71 (P): CB 32.300 32.300 32.345 -0.045 RESID 72 (V): N 116.600 116.600 119.177 -2.577 RESID 72 (V): HA 4.030 4.030 3.755 0.275 RESID 72 (V): C 176.800 176.800 177.369 -0.569 RESID 72 (V): CA 64.200 64.200 66.095 -1.895 RESID 72 (V): CB 30.800 30.800 31.913 -1.113 RESID 72 (V): H 8.870 8.870 8.362 0.508 RESID 73 (W): N 119.900 119.900 118.348 1.552 RESID 73 (W): HA 4.200 4.200 4.277 -0.077 RESID 73 (W): C 177.700 177.700 178.361 -0.661 RESID 73 (W): CA 59.500 59.500 59.888 -0.388 RESID 73 (W): CB 28.300 28.300 28.488 -0.188 RESID 73 (W): H 7.800 7.800 8.417 -0.617 RESID 74 (E): N 118.000 118.000 116.003 1.997 RESID 74 (E): HA 3.590 3.590 4.170 -0.580 RESID 74 (E): C 177.100 177.100 178.057 -0.957 RESID 74 (E): CA 60.800 60.800 58.934 1.865 RESID 74 (E): CB 29.300 29.300 29.268 0.032 RESID 74 (E): H 7.320 7.320 8.390 -1.070 RESID 75 (T): N 114.400 114.400 114.823 -0.423 RESID 75 (T): HA 3.600 3.600 4.137 -0.537 RESID 75 (T): CA 66.100 66.100 65.698 0.402 RESID 75 (T): CB 68.800 68.800 69.474 -0.674 RESID 75 (T): H 7.450 7.450 7.224 0.226 RESID 76 (I): N 112.600 112.600 118.740 -6.140 RESID 76 (I): H 7.830 7.830 7.660 0.170 RESID 77 (V): N 122.300 122.300 115.729 6.571 RESID 77 (V): HA 3.040 3.040 3.622 -0.582 RESID 77 (V): C 175.700 175.700 177.222 -1.522 RESID 77 (V): CA 66.200 66.200 64.162 2.038 RESID 77 (V): CB 30.700 30.700 31.414 -0.714 RESID 77 (V): H 7.720 7.720 7.374 0.346 RESID 78 (C): N 110.600 110.600 117.003 -6.403 RESID 78 (C): HA 2.130 2.130 2.624 -0.494 RESID 78 (C): C 172.800 172.800 175.686 -2.886 RESID 78 (C): CA 59.900 59.900 60.993 -1.093 RESID 78 (C): CB 26.100 26.100 26.323 -0.223 RESID 78 (C): H 6.270 6.270 7.420 -1.150 RESID 79 (T): N 106.300 106.300 109.626 -3.326 RESID 79 (T): HA 4.480 4.480 4.096 0.384 RESID 79 (T): C 174.400 174.400 174.822 -0.422 RESID 79 (T): CA 61.100 61.100 63.101 -2.001 RESID 79 (T): CB 70.800 70.800 69.119 1.681 RESID 79 (T): H 7.000 7.000 7.262 -0.262 RESID 80 (M): N 122.800 122.800 120.606 2.194 RESID 80 (M): HA 4.630 4.630 4.836 -0.206 RESID 80 (M): C 173.300 173.300 174.566 -1.266 RESID 80 (M): CA 56.500 56.500 54.748 1.752 RESID 80 (M): CB 35.800 35.800 35.651 0.149 RESID 80 (M): H 7.440 7.440 7.235 0.205 RESID 81 (R): N 115.000 115.000 119.306 -4.306 RESID 81 (R): HA 4.380 4.380 4.674 -0.294 RESID 81 (R): C 177.300 177.300 175.845 1.455 RESID 81 (R): CA 55.100 55.100 54.052 1.048 RESID 81 (R): CB 33.700 33.700 32.404 1.296 RESID 81 (R): H 7.260 7.260 8.375 -1.115 RESID 82 (E): N 119.400 119.400 119.963 -0.563 RESID 82 (E): HA 3.470 3.470 4.195 -0.725 RESID 82 (E): C 176.300 176.300 176.980 -0.680 RESID 82 (E): CA 60.100 60.100 58.429 1.671 RESID 82 (E): CB 30.100 30.100 28.964 1.136 RESID 82 (E): H 8.760 8.760 8.747 0.013 RESID 83 (G): N 111.800 111.800 112.392 -0.592 RESID 83 (G): C 173.500 173.500 173.746 -0.246 RESID 83 (G): CA 45.500 45.500 44.980 0.520 RESID 83 (G): H 8.240 8.240 8.437 -0.197 RESID 84 (E): N 122.600 122.600 121.035 1.565 RESID 84 (E): HA 4.350 4.350 4.932 -0.582 RESID 84 (E): C 175.200 175.200 174.899 0.301 RESID 84 (E): CA 56.000 56.000 55.105 0.895 RESID 84 (E): CB 33.900 33.900 31.813 2.087 RESID 84 (E): H 7.890 7.890 7.850 0.040 RESID 85 (I): N 123.800 123.800 126.859 -3.059 RESID 85 (I): HA 5.160 5.160 4.666 0.494 RESID 85 (I): C 175.700 175.700 174.087 1.613 RESID 85 (I): CA 60.400 60.400 60.231 0.169 RESID 85 (I): CB 39.900 39.900 39.316 0.584 RESID 85 (I): H 8.840 8.840 8.458 0.382 RESID 86 (A): N 129.100 129.100 130.640 -1.540 RESID 86 (A): HA 4.880 4.880 4.938 -0.058 RESID 86 (A): C 173.600 173.600 174.760 -1.160 RESID 86 (A): CA 50.800 50.800 50.764 0.036 RESID 86 (A): CB 24.200 24.200 22.599 1.601 RESID 86 (A): H 9.110 9.110 8.701 0.409 RESID 87 (Q): N 116.800 116.800 122.653 -5.853 RESID 87 (Q): HA 5.470 5.470 4.844 0.626 RESID 87 (Q): C 174.900 174.900 174.680 0.220 RESID 87 (Q): CA 53.600 53.600 53.976 -0.376 RESID 87 (Q): CB 31.800 31.800 30.347 1.453 RESID 87 (Q): H 8.720 8.720 7.941 0.779 RESID 88 (F): N 120.100 120.100 118.163 1.937 RESID 88 (F): HA 5.250 5.250 4.894 0.356 RESID 88 (F): C 174.300 174.300 173.537 0.763 RESID 88 (F): CA 55.600 55.600 56.857 -1.257 RESID 88 (F): CB 41.100 41.100 40.806 0.294 RESID 88 (F): H 9.050 9.050 7.899 1.151 RESID 89 (L): N 129.500 129.500 118.678 10.822 RESID 89 (L): HA 4.850 4.850 5.483 -0.633 RESID 89 (L): C 176.600 176.600 176.727 -0.127 RESID 89 (L): CA 55.200 55.200 54.222 0.978 RESID 89 (L): CB 42.300 42.300 42.970 -0.670 RESID 89 (L): H 9.000 9.000 8.455 0.545 RESID 90 (C): N 127.300 127.300 118.890 8.410 RESID 90 (C): HA 5.130 5.130 4.783 0.347 RESID 90 (C): C 172.600 172.600 173.730 -1.130 RESID 90 (C): CA 58.800 58.800 57.907 0.893 RESID 90 (C): CB 30.500 30.500 31.895 -1.395 RESID 90 (C): H 9.210 9.210 8.342 0.868 RESID 91 (D): N 119.900 119.900 122.621 -2.721 RESID 91 (D): HA 4.520 4.520 4.722 -0.202 RESID 91 (D): C 175.900 175.900 178.326 -2.426 RESID 91 (D): CA 54.600 54.600 54.952 -0.352 RESID 91 (D): CB 43.000 43.000 42.970 0.030 RESID 91 (D): H 8.410 8.410 8.741 -0.331 RESID 92 (I): N 118.600 118.600 121.294 -2.694 RESID 92 (I): HA 3.480 3.480 3.812 -0.332 RESID 92 (I): C 177.900 177.900 177.025 0.875 RESID 92 (I): CA 65.500 65.500 63.592 1.908 RESID 92 (I): CB 38.800 38.800 37.586 1.214 RESID 92 (I): H 8.300 8.300 8.485 -0.185 RESID 93 (K): N 116.400 116.400 118.713 -2.313 RESID 93 (K): HA 4.110 4.110 3.931 0.179 RESID 93 (K): C 177.500 177.500 178.021 -0.521 RESID 93 (K): CA 58.800 58.800 58.727 0.073 RESID 93 (K): CB 30.800 30.800 32.015 -1.215 RESID 93 (K): H 8.560 8.560 7.878 0.682 RESID 94 (H): N 115.700 115.700 115.936 -0.236 RESID 94 (H): HA 4.780 4.780 4.673 0.107 RESID 94 (H): C 178.400 178.400 176.868 1.532 RESID 94 (H): CA 57.800 57.800 58.141 -0.341 RESID 94 (H): CB 33.600 33.600 31.812 1.788 RESID 94 (H): H 7.880 7.880 7.839 0.041 RESID 95 (V): N 108.600 108.600 118.144 -9.544 RESID 95 (V): HA 4.800 4.800 4.273 0.527 RESID 95 (V): C 177.100 177.100 177.281 -0.181 RESID 95 (V): CA 61.100 61.100 62.565 -1.465 RESID 95 (V): CB 32.800 32.800 30.605 2.196 RESID 95 (V): H 8.160 8.160 7.623 0.537 RESID 96 (V): N 125.000 125.000 122.422 2.578 RESID 96 (V): HA 3.990 3.990 3.893 0.097 RESID 96 (V): C 177.500 177.500 176.251 1.249 RESID 96 (V): CA 65.800 65.800 65.880 -0.080 RESID 96 (V): CB 32.200 32.200 32.092 0.108 RESID 96 (V): H 7.440 7.440 7.586 -0.146 RESID 97 (L): N 116.800 116.800 113.943 2.857 RESID 97 (L): HA 4.530 4.530 4.642 -0.112 RESID 97 (L): C 177.300 177.300 177.368 -0.068 RESID 97 (L): CA 54.600 54.600 53.891 0.709 RESID 97 (L): CB 42.000 42.000 41.254 0.746 RESID 97 (L): H 8.590 8.590 7.779 0.811 RESID 98 (Y): N 119.500 119.500 123.979 -4.479 RESID 98 (Y): HA 3.860 3.860 4.268 -0.408 RESID 98 (Y): C 172.100 172.100 174.205 -2.105 RESID 98 (Y): CA 64.900 64.900 63.714 1.186 RESID 98 (Y): CB 36.900 36.900 36.058 0.842 RESID 98 (Y): H 8.180 8.180 7.604 0.576 RESID 99 (P): HA 4.000 4.000 4.112 -0.112 RESID 99 (P): C 176.800 176.800 176.820 -0.020 RESID 99 (P): CA 67.400 67.400 64.013 3.387 RESID 99 (P): CB 31.100 31.100 31.032 0.069 RESID 100 (L): N 114.900 114.900 117.499 -2.599 RESID 100 (L): HA 3.930 3.930 4.256 -0.326 RESID 100 (L): C 179.800 179.800 177.865 1.935 RESID 100 (L): CA 58.000 58.000 56.699 1.301 RESID 100 (L): CB 42.200 42.200 41.793 0.407 RESID 100 (L): H 6.990 6.990 7.101 -0.111 RESID 101 (V): N 120.400 120.400 117.976 2.424 RESID 101 (V): HA 3.420 3.420 3.743 -0.323 RESID 101 (V): C 178.200 178.200 177.264 0.936 RESID 101 (V): CA 65.800 65.800 64.197 1.603 RESID 101 (V): CB 31.900 31.900 31.502 0.398 RESID 101 (V): H 7.650 7.650 7.473 0.177 RESID 102 (A): N 123.400 123.400 122.751 0.649 RESID 102 (A): HA 3.690 3.690 3.806 -0.116 RESID 102 (A): C 179.600 179.600 178.543 1.057 RESID 102 (A): CA 55.000 55.000 55.266 -0.265 RESID 102 (A): CB 18.100 18.100 18.146 -0.046 RESID 102 (A): H 9.090 9.090 7.908 1.182 RESID 103 (K): N 117.600 117.600 113.887 3.713 RESID 103 (K): HA 3.460 3.460 4.235 -0.775 RESID 103 (K): C 178.300 178.300 176.398 1.902 RESID 103 (K): CA 60.700 60.700 57.046 3.654 RESID 103 (K): CB 32.200 32.200 31.282 0.918 RESID 103 (K): H 7.570 7.570 7.871 -0.301 RESID 104 (S): N 113.800 113.800 113.177 0.623 RESID 104 (S): HA 4.350 4.350 4.727 -0.377 RESID 104 (S): C 176.600 176.600 175.404 1.196 RESID 104 (S): CA 61.500 61.500 59.559 1.941 RESID 104 (S): CB 63.000 63.000 65.814 -2.814 RESID 104 (S): H 7.170 7.170 7.692 -0.522 RESID 105 (L): N 121.800 121.800 122.012 -0.212 RESID 105 (L): HA 4.200 4.200 4.074 0.126 RESID 105 (L): C 179.700 179.700 177.382 2.318 RESID 105 (L): CA 57.400 57.400 57.647 -0.247 RESID 105 (L): CB 41.200 41.200 41.685 -0.485 RESID 105 (L): H 8.010 8.010 8.264 -0.254 RESID 106 (R): N 118.200 118.200 119.550 -1.350 RESID 106 (R): HA 4.090 4.090 4.231 -0.141 RESID 106 (R): C 177.500 177.500 177.597 -0.097 RESID 106 (R): CA 58.800 58.800 57.921 0.879 RESID 106 (R): CB 31.100 31.100 30.794 0.306 RESID 106 (R): H 8.140 8.140 7.569 0.571 RESID 107 (N): N 117.900 117.900 116.933 0.967 RESID 107 (N): HA 4.690 4.690 4.681 0.009 RESID 107 (N): C 176.200 176.200 177.713 -1.513 RESID 107 (N): CA 54.200 54.200 55.307 -1.107 RESID 107 (N): CB 38.400 38.400 38.637 -0.237 RESID 107 (N): H 7.780 7.780 8.566 -0.786 RESID 108 (I): N 120.800 120.800 122.249 -1.449 RESID 108 (I): HA 4.100 4.100 3.863 0.237 RESID 108 (I): C 176.800 176.800 177.980 -1.180 RESID 108 (I): CA 62.700 62.700 63.181 -0.481 RESID 108 (I): CB 38.500 38.500 36.522 1.978 RESID 108 (I): H 8.040 8.040 7.570 0.470 RESID 109 (A): N 125.800 125.800 121.199 4.601 RESID 109 (A): HA 4.370 4.370 4.110 0.260 RESID 109 (A): C 177.900 177.900 178.989 -1.089 RESID 109 (A): CA 53.100 53.100 53.944 -0.844 RESID 109 (A): CB 19.200 19.200 17.922 1.278 RESID 109 (A): H 8.110 8.110 7.605 0.505 RESID 110 (V): N 116.500 116.500 118.597 -2.097 RESID 110 (V): HA 4.240 4.240 3.755 0.485 RESID 110 (V): C 176.700 176.700 176.771 -0.071 RESID 110 (V): CA 62.300 62.300 64.551 -2.251 RESID 110 (V): CB 32.500 32.500 32.218 0.282 RESID 110 (V): H 7.900 7.900 7.774 0.126 RESID 111 (G): N 111.700 111.700 106.326 5.374 RESID 111 (G): C 174.000 174.000 173.102 0.898 RESID 111 (G): CA 45.500 45.500 45.451 0.049 RESID 111 (G): H 8.300 8.300 7.943 0.357 RESID 112 (K): N 120.400 120.400 120.611 -0.211 RESID 112 (K): HA 4.350 4.350 4.599 -0.249 RESID 112 (K): C 176.000 176.000 174.697 1.303 RESID 112 (K): CA 55.800 55.800 54.844 0.956 RESID 112 (K): CB 33.500 33.500 34.535 -1.034 RESID 112 (K): H 8.140 8.140 7.907 0.233 RESID 113 (D): N 123.200 123.200 123.148 0.052 RESID 113 (D): HA 4.840 4.840 4.709 0.131 RESID 113 (D): C 175.500 175.500 175.864 -0.364 RESID 113 (D): CA 52.300 52.300 53.165 -0.865 RESID 113 (D): CB 41.600 41.600 41.192 0.408 RESID 113 (D): H 8.490 8.490 8.071 0.419 RESID 114 (P): HA 4.410 4.410 4.247 0.163 RESID 114 (P): C 177.400 177.400 176.937 0.463 RESID 114 (P): CA 64.000 64.000 64.978 -0.978 RESID 114 (P): CB 32.200 32.200 32.061 0.139 RESID 115 (L): N 119.800 119.800 117.793 2.007 RESID 115 (L): HA 4.290 4.290 4.222 0.068 RESID 115 (L): C 177.700 177.700 176.877 0.823 RESID 115 (L): CA 55.000 55.000 56.336 -1.336 RESID 115 (L): CB 41.500 41.500 41.735 -0.235 RESID 115 (L): H 8.420 8.420 7.491 0.929 RESID 116 (E): N 121.000 121.000 116.520 4.480 RESID 116 (E): HA 4.120 4.120 3.993 0.127 RESID 116 (E): C 177.400 177.400 175.801 1.599 RESID 116 (E): CA 57.700 57.700 56.888 0.812 RESID 116 (E): CB 30.000 30.000 28.058 1.942 RESID 116 (E): H 7.960 7.960 8.404 -0.444 RESID 117 (G): N 110.400 110.400 106.548 3.852 RESID 117 (G): C 174.500 174.500 173.487 1.013 RESID 117 (G): CA 45.600 45.600 44.773 0.827 RESID 117 (G): H 8.530 8.530 8.060 0.470 RESID 118 (Q): N 119.200 119.200 121.464 -2.264 RESID 118 (Q): HA 4.350 4.350 4.298 0.052 RESID 118 (Q): CA 56.000 56.000 56.077 -0.077 RESID 118 (Q): CB 29.500 29.500 29.030 0.470 RESID 118 (Q): H 8.110 8.110 8.372 -0.262 RESID 120 (H): HA 4.490 4.490 4.894 -0.404 RESID 120 (H): CA 59.000 59.000 55.166 3.834 RESID 120 (H): CB 28.200 28.200 30.537 -2.337 RESID 121 (C): C 177.700 177.700 176.098 1.602 RESID 122 (C): N 120.900 120.900 120.225 0.675 RESID 122 (C): HA 4.700 4.700 4.787 -0.087 RESID 122 (C): CA 52.200 52.200 58.850 -6.650 RESID 122 (C): CB 42.600 42.600 27.324 15.276 RESID 122 (C): H 8.020 8.020 8.181 -0.161 RESID 123 (G): C 174.200 174.200 172.956 1.244 RESID 123 (G): CA 45.400 45.400 45.194 0.206 RESID 124 (V): N 119.700 119.700 124.222 -4.522 RESID 124 (V): HA 4.070 4.070 4.191 -0.121 RESID 124 (V): C 176.300 176.300 173.676 2.624 RESID 124 (V): CA 62.800 62.800 62.056 0.744 RESID 124 (V): CB 32.600 32.600 31.258 1.342 RESID 124 (V): H 8.040 8.040 8.602 -0.562 RESID 125 (A): N 126.900 126.900 126.695 0.205 RESID 125 (A): HA 4.240 4.240 4.448 -0.208 RESID 125 (A): C 177.800 177.800 176.129 1.671 RESID 125 (A): CA 53.000 53.000 51.668 1.332 RESID 125 (A): CB 19.000 19.000 20.952 -1.952 RESID 125 (A): H 8.420 8.420 7.840 0.580 RESID 126 (Q): N 118.900 118.900 119.711 -0.811 RESID 126 (Q): HA 4.270 4.270 4.141 0.129 RESID 126 (Q): CA 56.200 56.200 56.156 0.044 RESID 126 (Q): CB 29.400 29.400 27.972 1.428 RESID 126 (Q): H 8.220 8.220 8.433 -0.213 RESID 128 (R): HA 4.290 4.290 4.444 -0.154 RESID 128 (R): C 176.300 176.300 175.910 0.390 RESID 128 (R): CA 56.500 56.500 56.263 0.237 RESID 128 (R): CB 31.100 31.100 29.907 1.193 RESID 129 (E): N 121.400 121.400 122.392 -0.992 RESID 129 (E): HA 4.200 4.200 4.044 0.156 RESID 129 (E): CA 56.900 56.900 56.961 -0.061 RESID 129 (E): CB 30.300 30.300 29.558 0.742 RESID 129 (E): H 8.450 8.450 8.761 -0.311 RESID 130 (H): HA 4.620 4.620 4.891 -0.271 RESID 130 (H): CA 56.400 56.400 55.679 0.721 RESID 130 (H): CB 31.200 31.200 29.829 1.371 RESID 131 (S): HA 4.610 4.610 4.686 -0.076 RESID 131 (S): CA 58.300 58.300 58.314 -0.014 RESID 131 (S): CB 61.900 61.900 64.499 -2.599 RESID 132 (S): HA 4.520 4.520 4.641 -0.121 RESID 132 (S): C 175.400 175.400 173.758 1.642 RESID 132 (S): CA 58.200 58.200 58.061 0.139 RESID 132 (S): CB 63.900 63.900 63.922 -0.022 RESID 133 (L): N 126.800 126.800 122.241 4.559 RESID 133 (L): HA 4.350 4.350 4.484 -0.134 RESID 133 (L): C 178.000 178.000 177.082 0.918 RESID 133 (L): CA 55.600 55.600 54.575 1.025 RESID 133 (L): CB 42.500 42.500 43.042 -0.542 RESID 133 (L): H 9.620 9.620 8.147 1.473 RESID 134 (G): N 108.200 108.200 108.369 -0.169 RESID 134 (G): C 173.200 173.200 172.828 0.372 RESID 134 (G): CA 45.200 45.200 44.849 0.351 RESID 134 (G): H 8.670 8.670 7.328 1.342 RESID 135 (H): N 117.400 117.400 116.603 0.797 RESID 135 (H): HA 4.800 4.800 4.844 -0.044 RESID 135 (H): CA 54.800 54.800 55.602 -0.802 RESID 135 (H): CB 33.400 33.400 29.831 3.569 RESID 135 (H): H 7.460 7.460 7.709 -0.249 RESID 136 (A): HA 4.220 4.220 4.453 -0.233 RESID 136 (A): C 179.700 179.700 177.606 2.094 RESID 136 (A): CA 55.600 55.600 52.465 3.135 RESID 136 (A): CB 18.500 18.500 20.580 -2.080 RESID 137 (D): N 117.900 117.900 119.252 -1.352 RESID 137 (D): HA 4.380 4.380 4.674 -0.294 RESID 137 (D): C 179.100 179.100 177.841 1.259 RESID 137 (D): CA 56.000 56.000 56.516 -0.516 RESID 137 (D): CB 38.000 38.000 41.568 -3.567 RESID 137 (D): H 9.040 9.040 8.716 0.324 RESID 138 (L): N 123.000 123.000 117.058 5.942 RESID 138 (L): HA 4.200 4.200 4.326 -0.126 RESID 138 (L): C 178.800 178.800 178.310 0.490 RESID 138 (L): CA 57.000 57.000 57.431 -0.431 RESID 138 (L): CB 41.300 41.300 41.745 -0.445 RESID 138 (L): H 7.980 7.980 8.066 -0.086 RESID 139 (D): N 120.800 120.800 118.172 2.628 RESID 139 (D): HA 4.480 4.480 4.327 0.153 RESID 139 (D): C 179.200 179.200 177.556 1.644 RESID 139 (D): CA 57.700 57.700 56.146 1.554 RESID 139 (D): CB 39.800 39.800 40.720 -0.920 RESID 139 (D): H 8.560 8.560 8.403 0.157 RESID 140 (A): N 122.100 122.100 121.322 0.778 RESID 140 (A): HA 4.190 4.190 4.104 0.086 RESID 140 (A): C 180.500 180.500 179.333 1.167 RESID 140 (A): CA 55.200 55.200 54.733 0.467 RESID 140 (A): CB 17.900 17.900 18.485 -0.585 RESID 140 (A): H 7.930 7.930 7.394 0.536 RESID 141 (L): N 119.100 119.100 115.785 3.315 RESID 141 (L): HA 4.180 4.180 4.293 -0.113 RESID 141 (L): C 178.400 178.400 178.410 -0.010 RESID 141 (L): CA 56.900 56.900 56.788 0.112 RESID 141 (L): CB 42.200 42.200 41.611 0.589 RESID 141 (L): H 7.390 7.390 7.584 -0.194 RESID 142 (Q): N 117.100 117.100 115.480 1.620 RESID 142 (Q): HA 4.110 4.110 4.003 0.107 RESID 142 (Q): C 177.900 177.900 177.865 0.035 RESID 142 (Q): CA 58.600 58.600 57.930 0.670 RESID 142 (Q): CB 28.800 28.800 28.768 0.031 RESID 142 (Q): H 8.040 8.040 8.175 -0.135 RESID 143 (Q): N 115.000 115.000 116.427 -1.427 RESID 143 (Q): HA 4.150 4.150 4.313 -0.163 RESID 143 (Q): C 176.100 176.100 175.869 0.231 RESID 143 (Q): CA 57.200 57.200 56.401 0.799 RESID 143 (Q): CB 29.400 29.400 29.913 -0.513 RESID 143 (Q): H 7.480 7.480 8.224 -0.744 RESID 144 (N): N 116.000 116.000 116.944 -0.944 RESID 144 (N): HA 5.110 5.110 5.117 -0.007 RESID 144 (N): C 169.800 169.800 172.877 -3.077 RESID 144 (N): CA 51.100 51.100 50.882 0.218 RESID 144 (N): CB 39.700 39.700 40.192 -0.492 RESID 144 (N): H 7.690 7.690 8.010 -0.320 RESID 145 (P): HA 4.580 4.580 4.777 -0.197 RESID 145 (P): C 176.200 176.200 176.049 0.151 RESID 145 (P): CA 64.200 64.200 62.949 1.251 RESID 145 (P): CB 32.700 32.700 32.792 -0.092 RESID 146 (Q): N 118.600 118.600 121.151 -2.551 RESID 146 (Q): HA 4.810 4.810 4.810 -0.000 RESID 146 (Q): CA 53.000 53.000 52.749 0.251 RESID 146 (Q): CB 32.200 32.200 32.323 -0.123 RESID 146 (Q): H 8.190 8.190 8.177 0.013 RESID 147 (P): HA 4.410 4.410 4.661 -0.251 RESID 147 (P): C 176.200 176.200 175.643 0.557 RESID 147 (P): CA 63.700 63.700 62.934 0.766 RESID 147 (P): CB 32.300 32.300 32.282 0.018 RESID 148 (L): N 118.100 118.100 123.317 -5.217 RESID 148 (L): HA 4.850 4.850 4.572 0.278 RESID 148 (L): C 175.000 175.000 176.930 -1.930 RESID 148 (L): CA 52.500 52.500 53.109 -0.609 RESID 148 (L): CB 46.900 46.900 44.347 2.553 RESID 148 (L): H 7.210 7.210 8.227 -1.017 RESID 149 (I): N 119.200 119.200 120.746 -1.546 RESID 149 (I): HA 4.860 4.860 4.386 0.474 RESID 149 (I): C 175.500 175.500 174.878 0.622 RESID 149 (I): CA 59.500 59.500 59.859 -0.359 RESID 149 (I): CB 40.300 40.300 36.822 3.478 RESID 149 (I): H 8.430 8.430 8.680 -0.250 RESID 150 (F): N 122.900 122.900 128.012 -5.112 RESID 150 (F): HA 5.790 5.790 4.629 1.161 RESID 150 (F): C 174.900 174.900 174.717 0.183 RESID 150 (F): CA 56.100 56.100 56.511 -0.411 RESID 150 (F): CB 40.700 40.700 38.248 2.452 RESID 150 (F): H 8.870 8.870 8.585 0.285 RESID 151 (H): N 130.500 130.500 125.826 4.674 RESID 151 (H): HA 5.060 5.060 4.633 0.427 RESID 151 (H): C 174.500 174.500 174.258 0.242 RESID 151 (H): CA 56.500 56.500 55.155 1.345 RESID 151 (H): CB 32.900 32.900 30.151 2.749 RESID 151 (H): H 10.150 10.150 8.613 1.537 RESID 152 (M): N 125.100 125.100 126.939 -1.839 RESID 152 (M): HA 5.430 5.430 5.230 0.200 RESID 152 (M): C 174.000 174.000 174.523 -0.523 RESID 152 (M): CA 53.600 53.600 54.572 -0.972 RESID 152 (M): CB 37.400 37.400 35.886 1.514 RESID 152 (M): H 9.170 9.170 8.027 1.143 RESID 153 (E): N 122.400 122.400 123.534 -1.134 RESID 153 (E): HA 5.060 5.060 4.827 0.233 RESID 153 (E): C 175.200 175.200 174.939 0.261 RESID 153 (E): CA 53.900 53.900 55.213 -1.313 RESID 153 (E): CB 31.600 31.600 32.290 -0.690 RESID 153 (E): H 9.000 9.000 8.717 0.283 RESID 154 (M): N 125.100 125.100 127.276 -2.176 RESID 154 (M): HA 4.810 4.810 4.517 0.293 RESID 154 (M): C 175.900 175.900 175.042 0.858 RESID 154 (M): CA 55.000 55.000 56.983 -1.983 RESID 154 (M): CB 30.300 30.300 33.906 -3.606 RESID 154 (M): H 8.810 8.810 8.566 0.244 RESID 155 (L): N 132.100 132.100 122.712 9.388 RESID 155 (L): HA 4.530 4.530 4.789 -0.259 RESID 155 (L): C 177.700 177.700 177.229 0.471 RESID 155 (L): CA 56.800 56.800 54.886 1.914 RESID 155 (L): CB 42.100 42.100 43.004 -0.904 RESID 155 (L): H 9.290 9.290 8.168 1.122 RESID 156 (K): N 116.500 116.500 119.438 -2.938 RESID 156 (K): HA 4.670 4.670 4.650 0.020 RESID 156 (K): C 173.200 173.200 174.377 -1.177 RESID 156 (K): CA 56.000 56.000 55.339 0.661 RESID 156 (K): CB 36.300 36.300 36.887 -0.587 RESID 156 (K): H 7.920 7.920 7.877 0.043 RESID 157 (V): N 124.800 124.800 120.280 4.520 RESID 157 (V): HA 4.700 4.700 4.675 0.025 RESID 157 (V): C 175.500 175.500 174.169 1.331 RESID 157 (V): CA 62.500 62.500 60.934 1.566 RESID 157 (V): CB 33.600 33.600 34.510 -0.910 RESID 157 (V): H 9.230 9.230 8.397 0.833 RESID 158 (E): N 126.300 126.300 127.223 -0.923 RESID 158 (E): HA 4.760 4.760 4.730 0.030 RESID 158 (E): C 175.000 175.000 175.359 -0.359 RESID 158 (E): CA 54.600 54.600 53.663 0.937 RESID 158 (E): CB 34.000 34.000 34.095 -0.095 RESID 158 (E): H 9.050 9.050 8.507 0.543 RESID 159 (S): N 120.600 120.600 116.875 3.725 RESID 159 (S): HA 4.430 4.430 4.888 -0.458 RESID 159 (S): C 171.900 171.900 172.515 -0.615 RESID 159 (S): CA 58.400 58.400 55.342 3.058 RESID 159 (S): CB 61.900 61.900 64.034 -2.134 RESID 159 (S): H 8.840 8.840 8.511 0.329 RESID 160 (P): HA 4.290 4.290 4.609 -0.319 RESID 160 (P): C 177.400 177.400 176.681 0.719 RESID 160 (P): CA 64.200 64.200 63.944 0.256 RESID 160 (P): CB 31.700 31.700 30.767 0.933 RESID 161 (G): N 110.400 110.400 114.358 -3.958 RESID 161 (G): C 175.600 175.600 175.008 0.592 RESID 161 (G): CA 45.400 45.400 45.844 -0.444 RESID 161 (G): H 8.440 8.440 8.449 -0.009 RESID 162 (T): N 108.200 108.200 117.618 -9.418 RESID 162 (T): HA 4.470 4.470 4.396 0.074 RESID 162 (T): C 173.400 173.400 175.391 -1.991 RESID 162 (T): CA 62.400 62.400 62.215 0.185 RESID 162 (T): CB 70.300 70.300 70.160 0.140 RESID 162 (T): H 7.600 7.600 7.962 -0.362 RESID 163 (Y): N 117.900 117.900 123.139 -5.239 RESID 163 (Y): HA 4.940 4.940 4.511 0.429 RESID 163 (Y): C 174.300 174.300 175.178 -0.878 RESID 163 (Y): CA 54.700 54.700 58.241 -3.541 RESID 163 (Y): CB 40.300 40.300 38.475 1.825 RESID 163 (Y): H 7.070 7.070 7.611 -0.541 RESID 164 (Q): N 121.900 121.900 122.048 -0.148 RESID 164 (Q): HA 4.260 4.260 3.950 0.310 RESID 164 (Q): C 175.500 175.500 174.574 0.926 RESID 164 (Q): CA 55.700 55.700 56.128 -0.428 RESID 164 (Q): CB 29.500 29.500 28.736 0.764 RESID 164 (Q): H 8.720 8.720 8.486 0.234 RESID 165 (Q): N 125.000 125.000 122.659 2.341 RESID 165 (Q): HA 4.390 4.390 4.332 0.058 RESID 165 (Q): C 174.600 174.600 175.362 -0.762 RESID 165 (Q): CA 55.900 55.900 55.741 0.159 RESID 165 (Q): CB 30.200 30.200 29.198 1.002 RESID 165 (Q): H 8.640 8.640 8.396 0.244 N HA C CA CB H RESID 3 (D): ----- -0.055 -0.180 -0.380 -0.078 ----- RESID 4 (I): -0.591 -0.039 -1.018 0.727 1.142 -0.278 RESID 5 (I): -1.344 0.038 1.109 0.028 -0.339 -0.086 RESID 6 (A): 3.837 -0.107 0.774 0.260 0.262 -0.231 RESID 7 (R): 2.394 -0.064 2.018 1.065 0.220 0.647 RESID 8 (L): 1.156 -0.137 0.341 1.129 -1.027 0.142 RESID 9 (R): 1.021 -0.209 2.727 1.109 0.269 0.530 RESID 10 (E): 1.504 -0.158 0.080 1.518 0.448 -0.113 RESID 11 (D): -2.852 0.444 0.808 0.615 2.561 0.145 RESID 12 (G): 0.826 ----- -0.243 1.446 ----- -0.064 RESID 13 (I): 6.951 -0.047 1.426 1.701 0.438 0.951 RESID 14 (Q): 4.943 -0.097 0.127 0.649 -2.622 1.155 RESID 15 (K): 7.829 1.742 -0.284 0.782 1.293 0.575 RESID 16 (R): 4.608 0.148 0.814 -0.963 0.471 0.751 RESID 17 (V): 1.994 -0.476 -0.251 2.946 -2.094 0.700 RESID 18 (I): 2.749 -0.009 -0.667 -1.479 -0.151 0.185 RESID 19 (Q): 1.649 0.011 -0.301 0.282 3.228 0.530 RESID 20 (E): 0.536 -0.002 1.109 0.118 -0.128 -0.016 RESID 21 (G): -3.486 ----- -2.417 -1.254 ----- 1.514 RESID 22 (R): -3.428 0.122 0.285 -0.966 0.970 0.577 RESID 23 (G): -3.970 ----- 0.456 0.059 ----- 0.047 RESID 24 (E): -1.814 -0.212 1.341 0.000 -0.048 0.055 RESID 25 (L): 2.175 -0.417 -0.678 1.888 0.258 0.322 RESID 26 (P): ----- -0.504 -2.855 0.509 -1.676 ----- RESID 27 (D): -0.040 0.030 -0.185 -2.238 -0.746 0.107 RESID 28 (F): 3.868 -0.088 0.434 1.102 1.923 0.272 RESID 29 (Q): -0.907 -0.215 1.623 0.757 -0.366 0.658 RESID 30 (D): 3.831 -0.393 -0.041 1.880 0.443 0.416 RESID 31 (G): -1.640 ----- 2.443 0.362 ----- 0.221 RESID 32 (T): 7.366 0.089 -0.765 3.096 -0.994 1.250 RESID 33 (K): -1.636 0.339 -0.073 0.553 1.814 0.949 RESID 34 (A): 3.171 0.521 -0.940 -0.383 1.406 1.068 RESID 35 (T): -3.038 0.422 0.304 0.103 0.104 0.599 RESID 36 (F): -1.350 0.385 0.206 -0.374 0.759 0.889 RESID 37 (H): 1.022 0.338 1.125 -0.279 0.918 -0.073 RESID 38 (Y): 0.795 0.932 0.692 -0.449 2.709 0.754 RESID 39 (R): -4.430 0.757 0.305 -0.284 1.517 0.896 RESID 40 (T): 4.300 0.680 -0.072 0.496 1.197 1.156 RESID 41 (L): 6.038 0.146 1.748 0.734 -0.957 1.403 RESID 42 (H): -0.906 -0.230 0.002 -0.565 0.825 -0.503 RESID 43 (S): -5.483 0.087 -0.501 -3.584 -0.275 -0.077 RESID 44 (D): 2.662 -0.204 -0.439 -1.294 -1.629 -0.688 RESID 45 (D): -1.865 -0.072 0.726 -0.354 -0.550 -0.521 RESID 46 (E): 0.681 -0.221 0.023 0.949 -1.025 0.259 RESID 47 (G): 1.236 ----- 0.396 1.290 ----- -0.446 RESID 48 (T): 3.392 -0.505 0.320 3.644 -1.363 1.047 RESID 49 (V): -1.089 0.141 0.995 0.458 0.369 0.038 RESID 50 (L): 1.837 -0.237 -1.057 0.976 1.378 0.923 RESID 51 (D): -6.070 0.208 0.633 0.770 3.822 -0.527 RESID 52 (D): 0.903 0.507 2.959 -0.109 -0.263 0.282 RESID 53 (S): 5.400 -0.184 1.583 3.785 -3.112 0.810 RESID 54 (R): 2.121 -0.139 1.598 2.009 0.531 0.478 RESID 55 (A): -0.371 -0.005 0.213 0.257 -0.061 -0.786 RESID 56 (R): -2.517 0.190 0.002 0.824 0.797 -0.258 RESID 57 (G): -1.622 ----- -0.234 0.732 ----- -0.033 RESID 58 (K): 0.941 0.013 -1.235 0.711 0.681 -0.322 RESID 59 (P): ----- -0.231 -0.617 0.468 -0.910 ----- RESID 60 (M): 2.477 -0.334 -1.425 -0.435 -1.507 0.014 RESID 61 (E): 1.432 0.685 -0.075 -1.905 0.885 -0.835 RESID 62 (L): -1.937 0.057 -0.336 1.090 1.801 0.486 RESID 63 (I): 0.361 0.449 0.454 -0.097 -1.586 0.446 RESID 64 (I): 1.857 -0.390 1.757 0.390 -0.899 0.771 RESID 65 (G): 0.719 ----- 1.733 -0.621 ----- 0.171 RESID 66 (K): 0.190 0.057 1.377 -2.235 -2.800 -0.394 RESID 67 (K): -0.843 -0.615 1.144 -0.116 -3.804 1.091 RESID 68 (F): 1.011 -0.270 3.240 2.142 -2.774 -0.000 RESID 69 (K): -0.634 -0.588 -2.147 1.208 -0.406 -0.876 RESID 70 (L): -6.580 0.183 ----- -1.423 -0.413 -2.099 RESID 71 (P): ----- -0.125 1.251 1.221 -0.045 ----- RESID 72 (V): -2.577 0.275 -0.569 -1.895 -1.113 0.508 RESID 73 (W): 1.552 -0.077 -0.661 -0.388 -0.188 -0.617 RESID 74 (E): 1.997 -0.580 -0.957 1.865 0.032 -1.070 RESID 75 (T): -0.423 -0.537 ----- 0.402 -0.674 0.226 RESID 76 (I): -6.140 ----- ----- ----- ----- 0.170 RESID 77 (V): 6.571 -0.582 -1.522 2.038 -0.714 0.346 RESID 78 (C): -6.403 -0.494 -2.886 -1.093 -0.223 -1.150 RESID 79 (T): -3.326 0.384 -0.422 -2.001 1.681 -0.262 RESID 80 (M): 2.194 -0.206 -1.266 1.752 0.149 0.205 RESID 81 (R): -4.306 -0.294 1.455 1.048 1.296 -1.115 RESID 82 (E): -0.563 -0.725 -0.680 1.671 1.136 0.013 RESID 83 (G): -0.592 ----- -0.246 0.520 ----- -0.197 RESID 84 (E): 1.565 -0.582 0.301 0.895 2.087 0.040 RESID 85 (I): -3.059 0.494 1.613 0.169 0.584 0.382 RESID 86 (A): -1.540 -0.058 -1.160 0.036 1.601 0.409 RESID 87 (Q): -5.853 0.626 0.220 -0.376 1.453 0.779 RESID 88 (F): 1.937 0.356 0.763 -1.257 0.294 1.151 RESID 89 (L): 10.822 -0.633 -0.127 0.978 -0.670 0.545 RESID 90 (C): 8.410 0.347 -1.130 0.893 -1.395 0.868 RESID 91 (D): -2.721 -0.202 -2.426 -0.352 0.030 -0.331 RESID 92 (I): -2.694 -0.332 0.875 1.908 1.214 -0.185 RESID 93 (K): -2.313 0.179 -0.521 0.073 -1.215 0.682 RESID 94 (H): -0.236 0.107 1.532 -0.341 1.788 0.041 RESID 95 (V): -9.544 0.527 -0.181 -1.465 2.196 0.537 RESID 96 (V): 2.578 0.097 1.249 -0.080 0.108 -0.146 RESID 97 (L): 2.857 -0.112 -0.068 0.709 0.746 0.811 RESID 98 (Y): -4.479 -0.408 -2.105 1.186 0.842 0.576 RESID 99 (P): ----- -0.112 -0.020 3.387 0.069 ----- RESID 100 (L): -2.599 -0.326 1.935 1.301 0.407 -0.111 RESID 101 (V): 2.424 -0.323 0.936 1.603 0.398 0.177 RESID 102 (A): 0.649 -0.116 1.057 -0.265 -0.046 1.182 RESID 103 (K): 3.713 -0.775 1.902 3.654 0.918 -0.301 RESID 104 (S): 0.623 -0.377 1.196 1.941 -2.814 -0.522 RESID 105 (L): -0.212 0.126 2.318 -0.247 -0.485 -0.254 RESID 106 (R): -1.350 -0.141 -0.097 0.879 0.306 0.571 RESID 107 (N): 0.967 0.009 -1.513 -1.107 -0.237 -0.786 RESID 108 (I): -1.449 0.237 -1.180 -0.481 1.978 0.470 RESID 109 (A): 4.601 0.260 -1.089 -0.844 1.278 0.505 RESID 110 (V): -2.097 0.485 -0.071 -2.251 0.282 0.126 RESID 111 (G): 5.374 ----- 0.898 0.049 ----- 0.357 RESID 112 (K): -0.211 -0.249 1.303 0.956 -1.034 0.233 RESID 113 (D): 0.052 0.131 -0.364 -0.865 0.408 0.419 RESID 114 (P): ----- 0.163 0.463 -0.978 0.139 ----- RESID 115 (L): 2.007 0.068 0.823 -1.336 -0.235 0.929 RESID 116 (E): 4.480 0.127 1.599 0.812 1.942 -0.444 RESID 117 (G): 3.852 ----- 1.013 0.827 ----- 0.470 RESID 118 (Q): -2.264 0.052 ----- -0.077 0.470 -0.262 RESID 120 (H): ----- -0.404 ----- 3.834 -2.337 ----- RESID 121 (C): ----- ----- 1.602 ----- ----- ----- RESID 122 (C): 0.675 -0.087 ----- -6.650 15.276 -0.161 RESID 123 (G): ----- ----- 1.244 0.206 ----- ----- RESID 124 (V): -4.522 -0.121 2.624 0.744 1.342 -0.562 RESID 125 (A): 0.205 -0.208 1.671 1.332 -1.952 0.580 RESID 126 (Q): -0.811 0.129 ----- 0.044 1.428 -0.213 RESID 128 (R): ----- -0.154 0.390 0.237 1.193 ----- RESID 129 (E): -0.992 0.156 ----- -0.061 0.742 -0.311 RESID 130 (H): ----- -0.271 ----- 0.721 1.371 ----- RESID 131 (S): ----- -0.076 ----- -0.014 -2.599 ----- RESID 132 (S): ----- -0.121 1.642 0.139 -0.022 ----- RESID 133 (L): 4.559 -0.134 0.918 1.025 -0.542 1.473 RESID 134 (G): -0.169 ----- 0.372 0.351 ----- 1.342 RESID 135 (H): 0.797 -0.044 ----- -0.802 3.569 -0.249 RESID 136 (A): ----- -0.233 2.094 3.135 -2.080 ----- RESID 137 (D): -1.352 -0.294 1.259 -0.516 -3.567 0.324 RESID 138 (L): 5.942 -0.126 0.490 -0.431 -0.445 -0.086 RESID 139 (D): 2.628 0.153 1.644 1.554 -0.920 0.157 RESID 140 (A): 0.778 0.086 1.167 0.467 -0.585 0.536 RESID 141 (L): 3.315 -0.113 -0.010 0.112 0.589 -0.194 RESID 142 (Q): 1.620 0.107 0.035 0.670 0.031 -0.135 RESID 143 (Q): -1.427 -0.163 0.231 0.799 -0.513 -0.744 RESID 144 (N): -0.944 -0.007 -3.077 0.218 -0.492 -0.320 RESID 145 (P): ----- -0.197 0.151 1.251 -0.092 ----- RESID 146 (Q): -2.551 -0.000 ----- 0.251 -0.123 0.013 RESID 147 (P): ----- -0.251 0.557 0.766 0.018 ----- RESID 148 (L): -5.217 0.278 -1.930 -0.609 2.553 -1.017 RESID 149 (I): -1.546 0.474 0.622 -0.359 3.478 -0.250 RESID 150 (F): -5.112 1.161 0.183 -0.411 2.452 0.285 RESID 151 (H): 4.674 0.427 0.242 1.345 2.749 1.537 RESID 152 (M): -1.839 0.200 -0.523 -0.972 1.514 1.143 RESID 153 (E): -1.134 0.233 0.261 -1.313 -0.690 0.283 RESID 154 (M): -2.176 0.293 0.858 -1.983 -3.606 0.244 RESID 155 (L): 9.388 -0.259 0.471 1.914 -0.904 1.122 RESID 156 (K): -2.938 0.020 -1.177 0.661 -0.587 0.043 RESID 157 (V): 4.520 0.025 1.331 1.566 -0.910 0.833 RESID 158 (E): -0.923 0.030 -0.359 0.937 -0.095 0.543 RESID 159 (S): 3.725 -0.458 -0.615 3.058 -2.134 0.329 RESID 160 (P): ----- -0.319 0.719 0.256 0.933 ----- RESID 161 (G): -3.958 ----- 0.592 -0.444 ----- -0.009 RESID 162 (T): -9.418 0.074 -1.991 0.185 0.140 -0.362 RESID 163 (Y): -5.239 0.429 -0.878 -3.541 1.825 -0.541 RESID 164 (Q): -0.148 0.310 0.926 -0.428 0.764 0.234 RESID 165 (Q): 2.341 0.058 -0.762 0.159 1.002 0.244 DATA CS_STAT_INFO N RMS: 3.534 ppm Count: 144 Average Difference: -0.253 +/- 3.537 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 173 Average Difference: -0.026 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 1.214 ppm Count: 149 Average Difference: -0.261 +/- 1.190 ppm DATA CS_STAT_INFO CA RMS: 1.432 ppm Count: 160 Average Difference: -0.316 +/- 1.401 ppm DATA CS_STAT_INFO CB RMS: 1.916 ppm Count: 147 Average Difference: -0.221 +/- 1.909 ppm DATA CS_STAT_INFO HN RMS: 0.646 ppm Count: 144 Average Difference: -0.202 +/- 0.615 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 3.970 3.970 4.205 -0.235 RESID 2 (A): CA 51.900 51.900 51.728 0.172 RESID 2 (A): CB 20.300 20.300 18.566 1.734 RESID 3 (D): HA 4.730 4.730 4.762 -0.032 RESID 3 (D): C 176.300 176.300 177.273 -0.973 RESID 3 (D): CA 53.600 53.600 52.666 0.934 RESID 3 (D): CB 41.500 41.500 42.047 -0.548 RESID 4 (I): N 123.600 123.600 122.325 1.275 RESID 4 (I): HA 3.840 3.840 3.899 -0.059 RESID 4 (I): C 176.900 176.900 177.975 -1.075 RESID 4 (I): CA 63.800 63.800 63.320 0.480 RESID 4 (I): CB 38.500 38.500 37.727 0.773 RESID 4 (I): H 8.430 8.430 8.508 -0.078 RESID 5 (I): N 120.000 120.000 120.237 -0.237 RESID 5 (I): HA 3.740 3.740 3.550 0.190 RESID 5 (I): C 179.400 179.400 177.680 1.720 RESID 5 (I): CA 64.200 64.200 64.029 0.171 RESID 5 (I): CB 35.800 35.800 36.127 -0.327 RESID 5 (I): H 7.840 7.840 7.777 0.063 RESID 6 (A): N 124.500 124.500 121.041 3.459 RESID 6 (A): HA 4.100 4.100 4.031 0.069 RESID 6 (A): C 180.000 180.000 179.500 0.500 RESID 6 (A): CA 55.100 55.100 54.999 0.101 RESID 6 (A): CB 18.500 18.500 18.329 0.171 RESID 6 (A): H 8.040 8.040 8.045 -0.005 RESID 7 (R): N 119.200 119.200 117.182 2.018 RESID 7 (R): HA 4.090 4.090 4.177 -0.087 RESID 7 (R): C 179.800 179.800 177.770 2.030 RESID 7 (R): CA 59.200 59.200 58.246 0.954 RESID 7 (R): CB 30.000 30.000 29.877 0.123 RESID 7 (R): H 8.080 8.080 7.598 0.482 RESID 8 (L): N 120.100 120.100 118.625 1.475 RESID 8 (L): HA 4.100 4.100 4.336 -0.236 RESID 8 (L): C 179.400 179.400 179.101 0.299 RESID 8 (L): CA 58.100 58.100 56.479 1.621 RESID 8 (L): CB 41.000 41.000 42.120 -1.119 RESID 8 (L): H 8.220 8.220 7.982 0.238 RESID 9 (R): N 120.700 120.700 120.139 0.561 RESID 9 (R): HA 4.010 4.010 4.209 -0.199 RESID 9 (R): C 180.800 180.800 178.042 2.758 RESID 9 (R): CA 59.800 59.800 58.745 1.055 RESID 9 (R): CB 29.800 29.800 29.613 0.187 RESID 9 (R): H 8.010 8.010 8.111 -0.101 RESID 10 (E): N 119.700 119.700 118.391 1.309 RESID 10 (E): HA 4.150 4.150 4.303 -0.153 RESID 10 (E): C 176.900 176.900 176.821 0.079 RESID 10 (E): CA 58.700 58.700 57.265 1.435 RESID 10 (E): CB 29.400 29.400 28.676 0.724 RESID 10 (E): H 7.970 7.970 8.057 -0.087 RESID 11 (D): N 117.800 117.800 119.644 -1.844 RESID 11 (D): HA 5.210 5.210 4.571 0.639 RESID 11 (D): C 177.000 177.000 176.378 0.622 RESID 11 (D): CA 53.300 53.300 54.253 -0.953 RESID 11 (D): CB 42.700 42.700 41.154 1.546 RESID 11 (D): H 7.630 7.630 7.609 0.021 RESID 12 (G): N 107.600 107.600 106.709 0.891 RESID 12 (G): C 173.800 173.800 174.293 -0.493 RESID 12 (G): CA 47.600 47.600 45.447 2.153 RESID 12 (G): H 8.010 8.010 7.555 0.455 RESID 13 (I): N 120.200 120.200 119.540 0.660 RESID 13 (I): HA 4.880 4.880 4.088 0.792 RESID 13 (I): C 175.000 175.000 173.959 1.041 RESID 13 (I): CA 60.400 60.400 60.747 -0.347 RESID 13 (I): CB 40.900 40.900 38.788 2.112 RESID 13 (I): H 8.000 8.000 7.574 0.426 RESID 14 (Q): N 126.100 126.100 121.275 4.825 RESID 14 (Q): HA 4.570 4.570 4.569 0.001 RESID 14 (Q): C 174.900 174.900 173.822 1.078 RESID 14 (Q): CA 54.100 54.100 54.959 -0.859 RESID 14 (Q): CB 29.700 29.700 32.799 -3.099 RESID 14 (Q): H 9.130 9.130 8.058 1.072 RESID 15 (K): N 127.900 127.900 123.369 4.531 RESID 15 (K): HA 4.690 4.690 3.004 1.686 RESID 15 (K): C 174.600 174.600 175.705 -1.105 RESID 15 (K): CA 55.500 55.500 55.022 0.478 RESID 15 (K): CB 34.900 34.900 32.955 1.946 RESID 15 (K): H 8.670 8.670 8.142 0.528 RESID 16 (R): N 128.000 128.000 122.611 5.389 RESID 16 (R): HA 4.470 4.470 4.384 0.086 RESID 16 (R): C 174.900 174.900 173.846 1.054 RESID 16 (R): CA 55.000 55.000 55.663 -0.663 RESID 16 (R): CB 33.300 33.300 33.015 0.285 RESID 16 (R): H 8.800 8.800 7.997 0.803 RESID 17 (V): N 127.300 127.300 124.731 2.569 RESID 17 (V): HA 3.640 3.640 4.119 -0.479 RESID 17 (V): C 175.400 175.400 175.086 0.314 RESID 17 (V): CA 64.700 64.700 61.863 2.837 RESID 17 (V): CB 31.600 31.600 33.644 -2.044 RESID 17 (V): H 9.080 9.080 8.442 0.638 RESID 18 (I): N 131.000 131.000 127.990 3.010 RESID 18 (I): HA 3.990 3.990 4.005 -0.015 RESID 18 (I): C 175.800 175.800 176.448 -0.648 RESID 18 (I): CA 61.900 61.900 63.323 -1.423 RESID 18 (I): CB 38.300 38.300 38.471 -0.171 RESID 18 (I): H 8.860 8.860 8.648 0.212 RESID 19 (Q): N 120.600 120.600 119.012 1.588 RESID 19 (Q): HA 4.570 4.570 4.556 0.014 RESID 19 (Q): C 174.200 174.200 174.527 -0.327 RESID 19 (Q): CA 54.700 54.700 54.430 0.270 RESID 19 (Q): CB 33.400 33.400 30.179 3.221 RESID 19 (Q): H 8.260 8.260 7.744 0.516 RESID 20 (E): N 126.600 126.600 125.711 0.889 RESID 20 (E): HA 4.150 4.150 4.176 -0.026 RESID 20 (E): C 177.800 177.800 176.705 1.095 RESID 20 (E): CA 57.100 57.100 56.901 0.198 RESID 20 (E): CB 30.100 30.100 30.284 -0.184 RESID 20 (E): H 8.880 8.880 8.830 0.050 RESID 21 (G): N 109.100 109.100 110.953 -1.853 RESID 21 (G): C 171.600 171.600 173.463 -1.863 RESID 21 (G): CA 43.600 43.600 44.609 -1.009 RESID 21 (G): H 9.540 9.540 8.442 1.098 RESID 22 (R): N 117.200 117.200 121.040 -3.840 RESID 22 (R): HA 4.690 4.690 4.387 0.303 RESID 22 (R): C 176.200 176.200 177.489 -1.289 RESID 22 (R): CA 54.400 54.400 57.193 -2.793 RESID 22 (R): CB 33.200 33.200 31.186 2.014 RESID 22 (R): H 8.500 8.500 7.955 0.545 RESID 23 (G): N 108.200 108.200 107.177 1.023 RESID 23 (G): C 174.100 174.100 172.924 1.176 RESID 23 (G): CA 45.100 45.100 44.340 0.760 RESID 23 (G): H 8.600 8.600 7.676 0.924 RESID 24 (E): N 120.000 120.000 118.501 1.499 RESID 24 (E): HA 4.420 4.420 4.431 -0.011 RESID 24 (E): C 177.000 177.000 175.821 1.179 RESID 24 (E): CA 54.800 54.800 55.417 -0.617 RESID 24 (E): CB 30.900 30.900 30.929 -0.029 RESID 24 (E): H 8.510 8.510 8.354 0.156 RESID 25 (L): N 126.400 126.400 124.661 1.739 RESID 25 (L): HA 4.300 4.300 4.508 -0.208 RESID 25 (L): C 175.000 175.000 175.860 -0.860 RESID 25 (L): CA 54.100 54.100 53.378 0.722 RESID 25 (L): CB 42.200 42.200 42.375 -0.175 RESID 25 (L): H 8.830 8.830 8.469 0.361 RESID 26 (P): HA 4.210 4.210 4.465 -0.255 RESID 26 (P): C 173.800 173.800 176.687 -2.887 RESID 26 (P): CA 62.400 62.400 62.082 0.318 RESID 26 (P): CB 31.300 31.300 32.442 -1.142 RESID 27 (D): N 118.700 118.700 118.650 0.050 RESID 27 (D): HA 4.520 4.520 4.450 0.070 RESID 27 (D): C 176.800 176.800 177.035 -0.235 RESID 27 (D): CA 54.000 54.000 55.326 -1.326 RESID 27 (D): CB 40.300 40.300 40.726 -0.426 RESID 27 (D): H 8.240 8.240 8.426 -0.186 RESID 28 (F): N 119.300 119.300 117.657 1.643 RESID 28 (F): HA 4.010 4.010 4.082 -0.072 RESID 28 (F): C 174.800 174.800 174.205 0.595 RESID 28 (F): CA 60.100 60.100 59.032 1.068 RESID 28 (F): CB 38.300 38.300 36.722 1.578 RESID 28 (F): H 8.030 8.030 8.190 -0.160 RESID 29 (Q): N 117.700 117.700 117.119 0.581 RESID 29 (Q): HA 4.420 4.420 4.615 -0.195 RESID 29 (Q): C 176.000 176.000 174.719 1.281 RESID 29 (Q): CA 55.000 55.000 53.830 1.170 RESID 29 (Q): CB 31.200 31.200 31.551 -0.351 RESID 29 (Q): H 8.220 8.220 7.525 0.695 RESID 30 (D): N 123.300 123.300 121.380 1.920 RESID 30 (D): HA 4.180 4.180 4.484 -0.304 RESID 30 (D): C 177.000 177.000 176.794 0.206 RESID 30 (D): CA 56.600 56.600 56.019 0.581 RESID 30 (D): CB 40.100 40.100 39.953 0.147 RESID 30 (D): H 8.850 8.850 8.531 0.319 RESID 31 (G): N 110.900 110.900 113.020 -2.120 RESID 31 (G): C 175.500 175.500 173.063 2.437 RESID 31 (G): CA 45.100 45.100 44.851 0.249 RESID 31 (G): H 8.950 8.950 8.873 0.076 RESID 32 (T): N 123.400 123.400 115.522 7.878 RESID 32 (T): HA 4.430 4.430 4.421 0.009 RESID 32 (T): C 172.100 172.100 172.658 -0.558 RESID 32 (T): CA 65.600 65.600 61.916 3.684 RESID 32 (T): CB 69.400 69.400 71.123 -1.723 RESID 32 (T): H 8.600 8.600 7.346 1.254 RESID 33 (K): N 127.800 127.800 129.234 -1.434 RESID 33 (K): HA 5.040 5.040 4.575 0.465 RESID 33 (K): C 175.000 175.000 175.023 -0.023 RESID 33 (K): CA 55.000 55.000 54.473 0.527 RESID 33 (K): CB 34.600 34.600 32.820 1.780 RESID 33 (K): H 9.140 9.140 8.126 1.014 RESID 34 (A): N 134.600 134.600 131.363 3.237 RESID 34 (A): HA 5.330 5.330 4.788 0.542 RESID 34 (A): C 175.100 175.100 175.775 -0.675 RESID 34 (A): CA 50.500 50.500 50.949 -0.449 RESID 34 (A): CB 21.700 21.700 20.684 1.016 RESID 34 (A): H 9.570 9.570 8.532 1.038 RESID 35 (T): N 120.100 120.100 122.423 -2.323 RESID 35 (T): HA 5.370 5.370 4.944 0.426 RESID 35 (T): C 173.800 173.800 173.443 0.357 RESID 35 (T): CA 61.900 61.900 62.043 -0.143 RESID 35 (T): CB 69.700 69.700 69.651 0.049 RESID 35 (T): H 9.090 9.090 8.565 0.525 RESID 36 (F): N 122.200 122.200 123.107 -0.907 RESID 36 (F): HA 5.460 5.460 5.061 0.399 RESID 36 (F): C 173.200 173.200 172.795 0.405 RESID 36 (F): CA 55.500 55.500 56.104 -0.604 RESID 36 (F): CB 41.600 41.600 41.005 0.594 RESID 36 (F): H 8.810 8.810 7.890 0.920 RESID 37 (H): N 118.700 118.700 117.865 0.835 RESID 37 (H): HA 5.310 5.310 5.171 0.139 RESID 37 (H): C 175.600 175.600 175.133 0.467 RESID 37 (H): CA 55.300 55.300 56.324 -1.024 RESID 37 (H): CB 34.400 34.400 32.944 1.456 RESID 37 (H): H 8.740 8.740 8.860 -0.120 RESID 38 (Y): N 118.000 118.000 117.558 0.442 RESID 38 (Y): HA 6.240 6.240 5.246 0.994 RESID 38 (Y): C 174.000 174.000 173.807 0.193 RESID 38 (Y): CA 55.700 55.700 56.308 -0.608 RESID 38 (Y): CB 44.300 44.300 42.083 2.217 RESID 38 (Y): H 9.530 9.530 9.566 -0.036 RESID 39 (R): N 120.600 120.600 125.829 -5.229 RESID 39 (R): HA 5.360 5.360 4.627 0.733 RESID 39 (R): C 175.200 175.200 174.874 0.326 RESID 39 (R): CA 55.100 55.100 55.485 -0.385 RESID 39 (R): CB 34.700 34.700 33.027 1.673 RESID 39 (R): H 9.340 9.340 8.517 0.823 RESID 40 (T): N 123.200 123.200 119.075 4.125 RESID 40 (T): HA 5.480 5.480 4.969 0.511 RESID 40 (T): C 173.600 173.600 173.780 -0.180 RESID 40 (T): CA 61.300 61.300 60.933 0.367 RESID 40 (T): CB 70.100 70.100 69.161 0.939 RESID 40 (T): H 9.220 9.220 8.134 1.086 RESID 41 (L): N 128.300 128.300 122.366 5.934 RESID 41 (L): HA 5.280 5.280 5.173 0.107 RESID 41 (L): C 176.700 176.700 174.958 1.742 RESID 41 (L): CA 53.700 53.700 52.839 0.861 RESID 41 (L): CB 44.800 44.800 45.754 -0.954 RESID 41 (L): H 9.770 9.770 8.538 1.232 RESID 42 (H): N 118.700 118.700 119.116 -0.416 RESID 42 (H): HA 4.420 4.420 4.693 -0.273 RESID 42 (H): C 175.700 175.700 176.022 -0.322 RESID 42 (H): CA 57.600 57.600 57.996 -0.396 RESID 42 (H): CB 31.500 31.500 30.900 0.600 RESID 42 (H): H 8.230 8.230 8.737 -0.507 RESID 43 (S): N 115.100 115.100 120.550 -5.450 RESID 43 (S): HA 4.370 4.370 4.277 0.093 RESID 43 (S): C 174.800 174.800 175.283 -0.483 RESID 43 (S): CA 57.900 57.900 61.386 -3.486 RESID 43 (S): CB 63.300 63.300 63.510 -0.210 RESID 43 (S): H 8.740 8.740 9.052 -0.312 RESID 44 (D): N 120.800 120.800 118.534 2.266 RESID 44 (D): HA 4.610 4.610 4.818 -0.208 RESID 44 (D): C 176.200 176.200 176.321 -0.121 RESID 44 (D): CA 53.100 53.100 54.489 -1.389 RESID 44 (D): CB 40.900 40.900 42.032 -1.132 RESID 44 (D): H 8.020 8.020 8.654 -0.634 RESID 45 (D): N 118.700 118.700 120.275 -1.575 RESID 45 (D): HA 4.360 4.360 4.377 -0.017 RESID 45 (D): C 177.400 177.400 176.715 0.685 RESID 45 (D): CA 56.300 56.300 56.654 -0.354 RESID 45 (D): CB 40.500 40.500 41.332 -0.832 RESID 45 (D): H 8.140 8.140 8.573 -0.433 RESID 46 (E): N 118.700 118.700 118.178 0.522 RESID 46 (E): HA 4.120 4.120 4.306 -0.186 RESID 46 (E): C 177.300 177.300 176.772 0.528 RESID 46 (E): CA 57.800 57.800 56.789 1.011 RESID 46 (E): CB 29.700 29.700 30.514 -0.814 RESID 46 (E): H 8.290 8.290 8.315 -0.025 RESID 47 (G): N 109.200 109.200 108.136 1.064 RESID 47 (G): C 174.700 174.700 174.760 -0.060 RESID 47 (G): CA 46.800 46.800 45.400 1.400 RESID 47 (G): H 8.000 8.000 8.398 -0.398 RESID 48 (T): N 117.500 117.500 113.747 3.753 RESID 48 (T): HA 3.940 3.940 4.352 -0.412 RESID 48 (T): C 174.500 174.500 173.515 0.985 RESID 48 (T): CA 64.200 64.200 60.851 3.349 RESID 48 (T): CB 68.800 68.800 69.490 -0.690 RESID 48 (T): H 8.730 8.730 7.594 1.136 RESID 49 (V): N 127.100 127.100 128.657 -1.557 RESID 49 (V): HA 4.180 4.180 4.079 0.101 RESID 49 (V): C 176.800 176.800 176.001 0.799 RESID 49 (V): CA 63.000 63.000 62.359 0.641 RESID 49 (V): CB 32.700 32.700 31.582 1.118 RESID 49 (V): H 8.560 8.560 8.598 -0.038 RESID 50 (L): N 129.000 129.000 126.766 2.234 RESID 50 (L): HA 4.390 4.390 4.558 -0.168 RESID 50 (L): C 175.700 175.700 176.780 -1.080 RESID 50 (L): CA 57.000 57.000 56.147 0.853 RESID 50 (L): CB 44.200 44.200 42.812 1.388 RESID 50 (L): H 9.270 9.270 8.405 0.865 RESID 51 (D): N 113.700 113.700 119.504 -5.804 RESID 51 (D): HA 5.090 5.090 4.887 0.203 RESID 51 (D): C 174.300 174.300 173.654 0.646 RESID 51 (D): CA 54.500 54.500 53.670 0.830 RESID 51 (D): CB 48.400 48.400 44.653 3.747 RESID 51 (D): H 7.360 7.360 7.974 -0.614 RESID 52 (D): N 120.000 120.000 119.537 0.463 RESID 52 (D): HA 5.160 5.160 4.660 0.500 RESID 52 (D): C 177.000 177.000 174.476 2.524 RESID 52 (D): CA 53.300 53.300 53.204 0.096 RESID 52 (D): CB 43.400 43.400 43.830 -0.430 RESID 52 (D): H 8.330 8.330 8.153 0.177 RESID 53 (S): N 123.900 123.900 118.208 5.692 RESID 53 (S): HA 4.430 4.430 4.628 -0.198 RESID 53 (S): C 177.300 177.300 176.251 1.049 RESID 53 (S): CA 62.700 62.700 59.580 3.120 RESID 53 (S): CB 61.200 61.200 66.058 -4.858 RESID 53 (S): H 8.930 8.930 8.150 0.780 RESID 54 (R): N 123.800 123.800 122.199 1.601 RESID 54 (R): HA 3.550 3.550 3.761 -0.211 RESID 54 (R): C 179.500 179.500 177.646 1.854 RESID 54 (R): CA 59.700 59.700 57.630 2.070 RESID 54 (R): CB 29.100 29.100 28.142 0.958 RESID 54 (R): H 8.430 8.430 7.855 0.575 RESID 55 (A): N 121.900 121.900 122.069 -0.169 RESID 55 (A): HA 4.100 4.100 4.097 0.003 RESID 55 (A): C 179.100 179.100 178.769 0.331 RESID 55 (A): CA 54.400 54.400 54.302 0.098 RESID 55 (A): CB 18.000 18.000 18.475 -0.475 RESID 55 (A): H 7.460 7.460 8.182 -0.722 RESID 56 (R): N 115.000 115.000 117.344 -2.344 RESID 56 (R): HA 4.430 4.430 4.333 0.097 RESID 56 (R): C 177.300 177.300 177.414 -0.114 RESID 56 (R): CA 56.700 56.700 55.709 0.991 RESID 56 (R): CB 30.900 30.900 30.740 0.160 RESID 56 (R): H 7.490 7.490 7.577 -0.087 RESID 57 (G): N 106.700 106.700 108.908 -2.208 RESID 57 (G): C 173.600 173.600 174.745 -1.145 RESID 57 (G): CA 46.000 46.000 45.326 0.674 RESID 57 (G): H 7.750 7.750 7.726 0.024 RESID 58 (K): N 120.200 120.200 120.912 -0.712 RESID 58 (K): HA 4.850 4.850 4.887 -0.037 RESID 58 (K): C 172.900 172.900 174.625 -1.725 RESID 58 (K): CA 53.800 53.800 52.760 1.040 RESID 58 (K): CB 34.400 34.400 33.598 0.802 RESID 58 (K): H 7.580 7.580 7.843 -0.263 RESID 59 (P): HA 4.050 4.050 4.214 -0.164 RESID 59 (P): C 175.700 175.700 176.462 -0.762 RESID 59 (P): CA 62.400 62.400 61.958 0.442 RESID 59 (P): CB 31.400 31.400 32.127 -0.727 RESID 60 (M): N 121.300 121.300 120.446 0.854 RESID 60 (M): HA 4.350 4.350 4.689 -0.339 RESID 60 (M): C 173.400 173.400 175.331 -1.931 RESID 60 (M): CA 53.600 53.600 53.972 -0.372 RESID 60 (M): CB 31.900 31.900 33.568 -1.668 RESID 60 (M): H 8.300 8.300 8.125 0.175 RESID 61 (E): N 119.700 119.700 119.533 0.167 RESID 61 (E): HA 5.190 5.190 4.514 0.676 RESID 61 (E): C 175.200 175.200 175.134 0.066 RESID 61 (E): CA 54.000 54.000 55.965 -1.965 RESID 61 (E): CB 32.900 32.900 31.703 1.197 RESID 61 (E): H 7.480 7.480 8.292 -0.812 RESID 62 (L): N 124.200 124.200 126.681 -2.481 RESID 62 (L): HA 4.520 4.520 4.507 0.013 RESID 62 (L): C 174.200 174.200 174.674 -0.474 RESID 62 (L): CA 54.600 54.600 53.649 0.951 RESID 62 (L): CB 47.200 47.200 45.075 2.125 RESID 62 (L): H 9.000 9.000 8.581 0.419 RESID 63 (I): N 125.700 125.700 125.123 0.577 RESID 63 (I): HA 4.860 4.860 4.453 0.407 RESID 63 (I): C 176.200 176.200 175.889 0.311 RESID 63 (I): CA 59.600 59.600 59.561 0.039 RESID 63 (I): CB 37.600 37.600 39.112 -1.512 RESID 63 (I): H 8.710 8.710 8.299 0.411 RESID 64 (I): N 130.100 130.100 128.703 1.397 RESID 64 (I): HA 3.770 3.770 4.191 -0.421 RESID 64 (I): C 178.100 178.100 176.511 1.589 RESID 64 (I): CA 60.500 60.500 59.914 0.586 RESID 64 (I): CB 35.500 35.500 36.215 -0.716 RESID 64 (I): H 9.170 9.170 8.618 0.552 RESID 65 (G): N 117.300 117.300 117.134 0.166 RESID 65 (G): C 175.600 175.600 174.067 1.533 RESID 65 (G): CA 45.800 45.800 46.464 -0.664 RESID 65 (G): H 9.370 9.370 8.720 0.650 RESID 66 (K): N 119.500 119.500 118.806 0.694 RESID 66 (K): HA 4.500 4.500 4.400 0.100 RESID 66 (K): C 176.300 176.300 175.511 0.789 RESID 66 (K): CA 54.700 54.700 57.003 -2.303 RESID 66 (K): CB 31.000 31.000 33.789 -2.789 RESID 66 (K): H 7.900 7.900 8.405 -0.505 RESID 67 (K): N 119.100 119.100 119.424 -0.324 RESID 67 (K): HA 3.990 3.990 4.516 -0.526 RESID 67 (K): C 176.200 176.200 174.773 1.427 RESID 67 (K): CA 56.200 56.200 56.323 -0.123 RESID 67 (K): CB 28.800 28.800 31.892 -3.092 RESID 67 (K): H 9.080 9.080 7.964 1.116 RESID 68 (F): N 121.700 121.700 120.087 1.613 RESID 68 (F): HA 4.390 4.390 4.660 -0.270 RESID 68 (F): C 177.700 177.700 175.302 2.398 RESID 68 (F): CA 59.700 59.700 57.560 2.140 RESID 68 (F): CB 40.100 40.100 42.416 -2.316 RESID 68 (F): H 8.310 8.310 8.180 0.130 RESID 69 (K): N 122.800 122.800 123.765 -0.965 RESID 69 (K): HA 3.710 3.710 4.318 -0.608 RESID 69 (K): C 173.900 173.900 176.219 -2.319 RESID 69 (K): CA 58.200 58.200 57.092 1.108 RESID 69 (K): CB 32.500 32.500 32.715 -0.215 RESID 69 (K): H 7.030 7.030 8.113 -1.083 RESID 70 (L): N 117.500 117.500 123.329 -5.829 RESID 70 (L): HA 4.900 4.900 4.818 0.082 RESID 70 (L): CA 50.600 50.600 52.154 -1.554 RESID 70 (L): CB 42.900 42.900 43.265 -0.365 RESID 70 (L): H 5.740 5.740 7.858 -2.118 RESID 71 (P): HA 4.410 4.410 4.493 -0.083 RESID 71 (P): C 179.300 179.300 178.227 1.073 RESID 71 (P): CA 65.800 65.800 64.370 1.430 RESID 71 (P): CB 32.300 32.300 32.397 -0.097 RESID 72 (V): N 116.600 116.600 119.500 -2.900 RESID 72 (V): HA 4.030 4.030 3.773 0.257 RESID 72 (V): C 176.800 176.800 177.245 -0.445 RESID 72 (V): CA 64.200 64.200 66.052 -1.853 RESID 72 (V): CB 30.800 30.800 31.743 -0.943 RESID 72 (V): H 8.870 8.870 8.150 0.720 RESID 73 (W): N 119.900 119.900 118.982 0.918 RESID 73 (W): HA 4.200 4.200 4.188 0.012 RESID 73 (W): C 177.700 177.700 178.265 -0.565 RESID 73 (W): CA 59.500 59.500 60.514 -1.014 RESID 73 (W): CB 28.300 28.300 28.493 -0.193 RESID 73 (W): H 7.800 7.800 8.008 -0.208 RESID 74 (E): N 118.000 118.000 116.959 1.041 RESID 74 (E): HA 3.590 3.590 4.089 -0.499 RESID 74 (E): C 177.100 177.100 178.079 -0.979 RESID 74 (E): CA 60.800 60.800 58.957 1.843 RESID 74 (E): CB 29.300 29.300 29.253 0.047 RESID 74 (E): H 7.320 7.320 8.280 -0.960 RESID 75 (T): N 114.400 114.400 114.246 0.154 RESID 75 (T): HA 3.600 3.600 4.057 -0.457 RESID 75 (T): CA 66.100 66.100 66.282 -0.182 RESID 75 (T): CB 68.800 68.800 69.114 -0.314 RESID 75 (T): H 7.450 7.450 7.426 0.024 RESID 76 (I): N 112.600 112.600 119.424 -6.824 RESID 76 (I): H 7.830 7.830 7.579 0.251 RESID 77 (V): N 122.300 122.300 116.437 5.863 RESID 77 (V): HA 3.040 3.040 3.557 -0.517 RESID 77 (V): C 175.700 175.700 177.331 -1.631 RESID 77 (V): CA 66.200 66.200 64.438 1.762 RESID 77 (V): CB 30.700 30.700 31.020 -0.320 RESID 77 (V): H 7.720 7.720 7.296 0.424 RESID 78 (C): N 110.600 110.600 118.743 -8.143 RESID 78 (C): HA 2.130 2.130 2.583 -0.453 RESID 78 (C): C 172.800 172.800 175.587 -2.787 RESID 78 (C): CA 59.900 59.900 60.331 -0.431 RESID 78 (C): CB 26.100 26.100 27.265 -1.165 RESID 78 (C): H 6.270 6.270 7.322 -1.052 RESID 79 (T): N 106.300 106.300 110.949 -4.649 RESID 79 (T): HA 4.480 4.480 4.267 0.213 RESID 79 (T): C 174.400 174.400 173.837 0.563 RESID 79 (T): CA 61.100 61.100 62.469 -1.369 RESID 79 (T): CB 70.800 70.800 68.315 2.485 RESID 79 (T): H 7.000 7.000 7.594 -0.594 RESID 80 (M): N 122.800 122.800 121.434 1.366 RESID 80 (M): HA 4.630 4.630 4.943 -0.313 RESID 80 (M): C 173.300 173.300 174.577 -1.277 RESID 80 (M): CA 56.500 56.500 54.755 1.745 RESID 80 (M): CB 35.800 35.800 36.005 -0.205 RESID 80 (M): H 7.440 7.440 7.369 0.071 RESID 81 (R): N 115.000 115.000 121.046 -6.046 RESID 81 (R): HA 4.380 4.380 4.687 -0.307 RESID 81 (R): C 177.300 177.300 175.844 1.456 RESID 81 (R): CA 55.100 55.100 54.052 1.048 RESID 81 (R): CB 33.700 33.700 32.611 1.089 RESID 81 (R): H 7.260 7.260 8.164 -0.904 RESID 82 (E): N 119.400 119.400 120.237 -0.837 RESID 82 (E): HA 3.470 3.470 4.163 -0.693 RESID 82 (E): C 176.300 176.300 176.876 -0.576 RESID 82 (E): CA 60.100 60.100 58.453 1.647 RESID 82 (E): CB 30.100 30.100 28.879 1.221 RESID 82 (E): H 8.760 8.760 8.857 -0.097 RESID 83 (G): N 111.800 111.800 112.312 -0.512 RESID 83 (G): C 173.500 173.500 173.912 -0.412 RESID 83 (G): CA 45.500 45.500 44.946 0.554 RESID 83 (G): H 8.240 8.240 8.421 -0.181 RESID 84 (E): N 122.600 122.600 120.943 1.657 RESID 84 (E): HA 4.350 4.350 4.910 -0.560 RESID 84 (E): C 175.200 175.200 174.771 0.429 RESID 84 (E): CA 56.000 56.000 55.339 0.661 RESID 84 (E): CB 33.900 33.900 31.823 2.077 RESID 84 (E): H 7.890 7.890 7.801 0.089 RESID 85 (I): N 123.800 123.800 125.910 -2.110 RESID 85 (I): HA 5.160 5.160 4.623 0.537 RESID 85 (I): C 175.700 175.700 174.045 1.655 RESID 85 (I): CA 60.400 60.400 60.210 0.190 RESID 85 (I): CB 39.900 39.900 39.420 0.479 RESID 85 (I): H 8.840 8.840 8.406 0.434 RESID 86 (A): N 129.100 129.100 130.538 -1.438 RESID 86 (A): HA 4.880 4.880 4.840 0.040 RESID 86 (A): C 173.600 173.600 174.704 -1.104 RESID 86 (A): CA 50.800 50.800 50.833 -0.033 RESID 86 (A): CB 24.200 24.200 22.674 1.526 RESID 86 (A): H 9.110 9.110 8.463 0.647 RESID 87 (Q): N 116.800 116.800 122.848 -6.048 RESID 87 (Q): HA 5.470 5.470 4.950 0.520 RESID 87 (Q): C 174.900 174.900 174.475 0.425 RESID 87 (Q): CA 53.600 53.600 53.679 -0.079 RESID 87 (Q): CB 31.800 31.800 30.316 1.484 RESID 87 (Q): H 8.720 8.720 8.009 0.711 RESID 88 (F): N 120.100 120.100 118.634 1.466 RESID 88 (F): HA 5.250 5.250 5.004 0.246 RESID 88 (F): C 174.300 174.300 173.406 0.894 RESID 88 (F): CA 55.600 55.600 57.126 -1.526 RESID 88 (F): CB 41.100 41.100 40.799 0.301 RESID 88 (F): H 9.050 9.050 7.822 1.228 RESID 89 (L): N 129.500 129.500 117.195 12.305 RESID 89 (L): HA 4.850 4.850 5.564 -0.714 RESID 89 (L): C 176.600 176.600 176.533 0.067 RESID 89 (L): CA 55.200 55.200 53.828 1.372 RESID 89 (L): CB 42.300 42.300 42.258 0.042 RESID 89 (L): H 9.000 9.000 8.723 0.277 RESID 90 (C): N 127.300 127.300 119.079 8.221 RESID 90 (C): HA 5.130 5.130 4.768 0.362 RESID 90 (C): C 172.600 172.600 173.656 -1.056 RESID 90 (C): CA 58.800 58.800 58.610 0.190 RESID 90 (C): CB 30.500 30.500 31.627 -1.127 RESID 90 (C): H 9.210 9.210 8.254 0.956 RESID 91 (D): N 119.900 119.900 122.656 -2.756 RESID 91 (D): HA 4.520 4.520 4.720 -0.200 RESID 91 (D): C 175.900 175.900 178.254 -2.354 RESID 91 (D): CA 54.600 54.600 54.843 -0.243 RESID 91 (D): CB 43.000 43.000 42.896 0.104 RESID 91 (D): H 8.410 8.410 8.794 -0.384 RESID 92 (I): N 118.600 118.600 123.108 -4.508 RESID 92 (I): HA 3.480 3.480 3.831 -0.351 RESID 92 (I): C 177.900 177.900 177.004 0.896 RESID 92 (I): CA 65.500 65.500 63.679 1.821 RESID 92 (I): CB 38.800 38.800 37.622 1.178 RESID 92 (I): H 8.300 8.300 8.435 -0.135 RESID 93 (K): N 116.400 116.400 119.039 -2.639 RESID 93 (K): HA 4.110 4.110 3.906 0.204 RESID 93 (K): C 177.500 177.500 177.878 -0.378 RESID 93 (K): CA 58.800 58.800 58.778 0.022 RESID 93 (K): CB 30.800 30.800 31.861 -1.061 RESID 93 (K): H 8.560 8.560 7.764 0.796 RESID 94 (H): N 115.700 115.700 115.930 -0.230 RESID 94 (H): HA 4.780 4.780 4.678 0.102 RESID 94 (H): C 178.400 178.400 176.873 1.527 RESID 94 (H): CA 57.800 57.800 58.073 -0.273 RESID 94 (H): CB 33.600 33.600 31.712 1.888 RESID 94 (H): H 7.880 7.880 7.677 0.203 RESID 95 (V): N 108.600 108.600 117.444 -8.844 RESID 95 (V): HA 4.800 4.800 4.351 0.449 RESID 95 (V): C 177.100 177.100 177.348 -0.248 RESID 95 (V): CA 61.100 61.100 62.581 -1.481 RESID 95 (V): CB 32.800 32.800 31.352 1.448 RESID 95 (V): H 8.160 8.160 7.578 0.582 RESID 96 (V): N 125.000 125.000 122.968 2.032 RESID 96 (V): HA 3.990 3.990 3.857 0.133 RESID 96 (V): C 177.500 177.500 176.457 1.043 RESID 96 (V): CA 65.800 65.800 65.770 0.030 RESID 96 (V): CB 32.200 32.200 32.156 0.044 RESID 96 (V): H 7.440 7.440 7.713 -0.273 RESID 97 (L): N 116.800 116.800 113.977 2.823 RESID 97 (L): HA 4.530 4.530 4.590 -0.060 RESID 97 (L): C 177.300 177.300 177.452 -0.152 RESID 97 (L): CA 54.600 54.600 54.240 0.360 RESID 97 (L): CB 42.000 42.000 41.200 0.800 RESID 97 (L): H 8.590 8.590 7.864 0.726 RESID 98 (Y): N 119.500 119.500 123.653 -4.153 RESID 98 (Y): HA 3.860 3.860 4.321 -0.461 RESID 98 (Y): C 172.100 172.100 174.315 -2.215 RESID 98 (Y): CA 64.900 64.900 63.137 1.763 RESID 98 (Y): CB 36.900 36.900 35.915 0.985 RESID 98 (Y): H 8.180 8.180 7.637 0.543 RESID 99 (P): HA 4.000 4.000 4.088 -0.088 RESID 99 (P): C 176.800 176.800 177.743 -0.943 RESID 99 (P): CA 67.400 67.400 64.999 2.401 RESID 99 (P): CB 31.100 31.100 30.590 0.510 RESID 100 (L): N 114.900 114.900 117.376 -2.476 RESID 100 (L): HA 3.930 3.930 4.138 -0.208 RESID 100 (L): C 179.800 179.800 178.122 1.678 RESID 100 (L): CA 58.000 58.000 57.099 0.901 RESID 100 (L): CB 42.200 42.200 41.732 0.468 RESID 100 (L): H 6.990 6.990 7.027 -0.037 RESID 101 (V): N 120.400 120.400 118.117 2.283 RESID 101 (V): HA 3.420 3.420 3.680 -0.260 RESID 101 (V): C 178.200 178.200 176.939 1.261 RESID 101 (V): CA 65.800 65.800 65.323 0.477 RESID 101 (V): CB 31.900 31.900 31.678 0.222 RESID 101 (V): H 7.650 7.650 7.661 -0.011 RESID 102 (A): N 123.400 123.400 123.062 0.338 RESID 102 (A): HA 3.690 3.690 3.814 -0.124 RESID 102 (A): C 179.600 179.600 178.603 0.997 RESID 102 (A): CA 55.000 55.000 55.001 -0.001 RESID 102 (A): CB 18.100 18.100 18.090 0.010 RESID 102 (A): H 9.090 9.090 7.950 1.140 RESID 103 (K): N 117.600 117.600 113.758 3.842 RESID 103 (K): HA 3.460 3.460 4.260 -0.800 RESID 103 (K): C 178.300 178.300 176.375 1.925 RESID 103 (K): CA 60.700 60.700 56.666 4.035 RESID 103 (K): CB 32.200 32.200 30.976 1.224 RESID 103 (K): H 7.570 7.570 8.429 -0.859 RESID 104 (S): N 113.800 113.800 113.184 0.616 RESID 104 (S): HA 4.350 4.350 4.645 -0.295 RESID 104 (S): C 176.600 176.600 175.072 1.528 RESID 104 (S): CA 61.500 61.500 59.792 1.708 RESID 104 (S): CB 63.000 63.000 65.558 -2.558 RESID 104 (S): H 7.170 7.170 7.769 -0.599 RESID 105 (L): N 121.800 121.800 121.784 0.016 RESID 105 (L): HA 4.200 4.200 4.119 0.081 RESID 105 (L): C 179.700 179.700 177.371 2.329 RESID 105 (L): CA 57.400 57.400 57.491 -0.091 RESID 105 (L): CB 41.200 41.200 41.555 -0.355 RESID 105 (L): H 8.010 8.010 8.400 -0.390 RESID 106 (R): N 118.200 118.200 119.667 -1.467 RESID 106 (R): HA 4.090 4.090 4.283 -0.193 RESID 106 (R): C 177.500 177.500 177.352 0.148 RESID 106 (R): CA 58.800 58.800 57.883 0.917 RESID 106 (R): CB 31.100 31.100 30.591 0.509 RESID 106 (R): H 8.140 8.140 7.718 0.422 RESID 107 (N): N 117.900 117.900 116.617 1.283 RESID 107 (N): HA 4.690 4.690 4.367 0.323 RESID 107 (N): C 176.200 176.200 177.346 -1.146 RESID 107 (N): CA 54.200 54.200 55.810 -1.610 RESID 107 (N): CB 38.400 38.400 38.405 -0.005 RESID 107 (N): H 7.780 7.780 8.522 -0.742 RESID 108 (I): N 120.800 120.800 121.668 -0.868 RESID 108 (I): HA 4.100 4.100 3.775 0.325 RESID 108 (I): C 176.800 176.800 178.192 -1.392 RESID 108 (I): CA 62.700 62.700 63.615 -0.915 RESID 108 (I): CB 38.500 38.500 36.710 1.790 RESID 108 (I): H 8.040 8.040 7.321 0.719 RESID 109 (A): N 125.800 125.800 119.674 6.126 RESID 109 (A): HA 4.370 4.370 4.109 0.261 RESID 109 (A): C 177.900 177.900 178.833 -0.933 RESID 109 (A): CA 53.100 53.100 53.517 -0.418 RESID 109 (A): CB 19.200 19.200 18.100 1.100 RESID 109 (A): H 8.110 8.110 7.584 0.526 RESID 110 (V): N 116.500 116.500 118.285 -1.785 RESID 110 (V): HA 4.240 4.240 3.680 0.560 RESID 110 (V): C 176.700 176.700 176.175 0.525 RESID 110 (V): CA 62.300 62.300 63.898 -1.598 RESID 110 (V): CB 32.500 32.500 31.574 0.926 RESID 110 (V): H 7.900 7.900 7.251 0.649 RESID 111 (G): N 111.700 111.700 105.381 6.319 RESID 111 (G): C 174.000 174.000 173.371 0.629 RESID 111 (G): CA 45.500 45.500 45.096 0.404 RESID 111 (G): H 8.300 8.300 7.339 0.961 RESID 112 (K): N 120.400 120.400 125.401 -5.001 RESID 112 (K): HA 4.350 4.350 4.239 0.111 RESID 112 (K): C 176.000 176.000 175.031 0.969 RESID 112 (K): CA 55.800 55.800 56.237 -0.437 RESID 112 (K): CB 33.500 33.500 32.701 0.799 RESID 112 (K): H 8.140 8.140 8.290 -0.150 RESID 113 (D): N 123.200 123.200 127.059 -3.859 RESID 113 (D): HA 4.840 4.840 4.839 0.001 RESID 113 (D): C 175.500 175.500 175.520 -0.020 RESID 113 (D): CA 52.300 52.300 52.209 0.091 RESID 113 (D): CB 41.600 41.600 41.978 -0.379 RESID 113 (D): H 8.490 8.490 8.296 0.194 RESID 114 (P): HA 4.410 4.410 4.340 0.070 RESID 114 (P): C 177.400 177.400 177.674 -0.274 RESID 114 (P): CA 64.000 64.000 64.623 -0.623 RESID 114 (P): CB 32.200 32.200 32.077 0.123 RESID 115 (L): N 119.800 119.800 118.841 0.959 RESID 115 (L): HA 4.290 4.290 4.262 0.028 RESID 115 (L): C 177.700 177.700 177.144 0.556 RESID 115 (L): CA 55.000 55.000 55.659 -0.659 RESID 115 (L): CB 41.500 41.500 41.487 0.013 RESID 115 (L): H 8.420 8.420 7.664 0.756 RESID 116 (E): N 121.000 121.000 115.910 5.090 RESID 116 (E): HA 4.120 4.120 4.047 0.073 RESID 116 (E): C 177.400 177.400 176.837 0.563 RESID 116 (E): CA 57.700 57.700 56.930 0.770 RESID 116 (E): CB 30.000 30.000 29.791 0.209 RESID 116 (E): H 7.960 7.960 7.964 -0.004 RESID 117 (G): N 110.400 110.400 108.997 1.403 RESID 117 (G): C 174.500 174.500 174.007 0.493 RESID 117 (G): CA 45.600 45.600 44.866 0.734 RESID 117 (G): H 8.530 8.530 8.545 -0.015 RESID 118 (Q): N 119.200 119.200 124.226 -5.026 RESID 118 (Q): HA 4.350 4.350 4.249 0.101 RESID 118 (Q): CA 56.000 56.000 56.265 -0.265 RESID 118 (Q): CB 29.500 29.500 28.986 0.514 RESID 118 (Q): H 8.110 8.110 8.202 -0.092 RESID 120 (H): HA 4.490 4.490 4.903 -0.413 RESID 120 (H): CA 59.000 59.000 55.251 3.749 RESID 120 (H): CB 28.200 28.200 30.191 -1.990 RESID 121 (C): C 177.700 177.700 176.111 1.589 RESID 122 (C): N 120.900 120.900 118.951 1.949 RESID 122 (C): HA 4.700 4.700 4.546 0.154 RESID 122 (C): CA 52.200 52.200 59.712 -7.512 RESID 122 (C): CB 42.600 42.600 27.578 15.022 RESID 122 (C): H 8.020 8.020 8.389 -0.369 RESID 123 (G): C 174.200 174.200 172.766 1.434 RESID 123 (G): CA 45.400 45.400 45.155 0.245 RESID 124 (V): N 119.700 119.700 124.165 -4.465 RESID 124 (V): HA 4.070 4.070 4.119 -0.049 RESID 124 (V): C 176.300 176.300 173.548 2.752 RESID 124 (V): CA 62.800 62.800 61.521 1.279 RESID 124 (V): CB 32.600 32.600 32.097 0.503 RESID 124 (V): H 8.040 8.040 7.267 0.773 RESID 125 (A): N 126.900 126.900 127.436 -0.536 RESID 125 (A): HA 4.240 4.240 4.514 -0.274 RESID 125 (A): C 177.800 177.800 176.260 1.540 RESID 125 (A): CA 53.000 53.000 51.936 1.064 RESID 125 (A): CB 19.000 19.000 20.532 -1.532 RESID 125 (A): H 8.420 8.420 7.926 0.494 RESID 126 (Q): N 118.900 118.900 124.147 -5.247 RESID 126 (Q): HA 4.270 4.270 4.475 -0.205 RESID 126 (Q): CA 56.200 56.200 55.045 1.155 RESID 126 (Q): CB 29.400 29.400 29.405 -0.006 RESID 126 (Q): H 8.220 8.220 8.510 -0.290 RESID 128 (R): HA 4.290 4.290 4.604 -0.314 RESID 128 (R): C 176.300 176.300 175.958 0.342 RESID 128 (R): CA 56.500 56.500 55.982 0.518 RESID 128 (R): CB 31.100 31.100 31.932 -0.832 RESID 129 (E): N 121.400 121.400 125.317 -3.917 RESID 129 (E): HA 4.200 4.200 4.180 0.020 RESID 129 (E): CA 56.900 56.900 57.174 -0.274 RESID 129 (E): CB 30.300 30.300 30.359 -0.059 RESID 129 (E): H 8.450 8.450 8.766 -0.316 RESID 130 (H): HA 4.620 4.620 4.455 0.165 RESID 130 (H): CA 56.400 56.400 55.435 0.965 RESID 130 (H): CB 31.200 31.200 30.183 1.016 RESID 131 (S): HA 4.610 4.610 4.389 0.221 RESID 131 (S): CA 58.300 58.300 58.133 0.167 RESID 131 (S): CB 61.900 61.900 63.074 -1.174 RESID 132 (S): HA 4.520 4.520 4.887 -0.367 RESID 132 (S): C 175.400 175.400 174.702 0.698 RESID 132 (S): CA 58.200 58.200 58.120 0.080 RESID 132 (S): CB 63.900 63.900 64.056 -0.156 RESID 133 (L): N 126.800 126.800 121.521 5.279 RESID 133 (L): HA 4.350 4.350 3.693 0.657 RESID 133 (L): C 178.000 178.000 175.178 2.822 RESID 133 (L): CA 55.600 55.600 54.762 0.838 RESID 133 (L): CB 42.500 42.500 41.366 1.134 RESID 133 (L): H 9.620 9.620 8.676 0.944 RESID 134 (G): N 108.200 108.200 110.102 -1.902 RESID 134 (G): C 173.200 173.200 172.999 0.201 RESID 134 (G): CA 45.200 45.200 44.666 0.534 RESID 134 (G): H 8.670 8.670 7.514 1.156 RESID 135 (H): N 117.400 117.400 116.708 0.692 RESID 135 (H): HA 4.800 4.800 4.854 -0.054 RESID 135 (H): CA 54.800 54.800 55.489 -0.689 RESID 135 (H): CB 33.400 33.400 29.871 3.529 RESID 135 (H): H 7.460 7.460 7.721 -0.261 RESID 136 (A): HA 4.220 4.220 4.414 -0.194 RESID 136 (A): C 179.700 179.700 177.081 2.619 RESID 136 (A): CA 55.600 55.600 52.607 2.993 RESID 136 (A): CB 18.500 18.500 20.353 -1.853 RESID 137 (D): N 117.900 117.900 119.372 -1.472 RESID 137 (D): HA 4.380 4.380 4.614 -0.234 RESID 137 (D): C 179.100 179.100 177.613 1.487 RESID 137 (D): CA 56.000 56.000 56.057 -0.057 RESID 137 (D): CB 38.000 38.000 41.318 -3.318 RESID 137 (D): H 9.040 9.040 8.622 0.418 RESID 138 (L): N 123.000 123.000 116.786 6.214 RESID 138 (L): HA 4.200 4.200 4.297 -0.097 RESID 138 (L): C 178.800 178.800 178.034 0.766 RESID 138 (L): CA 57.000 57.000 57.208 -0.208 RESID 138 (L): CB 41.300 41.300 41.716 -0.416 RESID 138 (L): H 7.980 7.980 8.026 -0.046 RESID 139 (D): N 120.800 120.800 118.295 2.505 RESID 139 (D): HA 4.480 4.480 4.378 0.102 RESID 139 (D): C 179.200 179.200 177.518 1.682 RESID 139 (D): CA 57.700 57.700 55.330 2.370 RESID 139 (D): CB 39.800 39.800 40.597 -0.797 RESID 139 (D): H 8.560 8.560 8.340 0.220 RESID 140 (A): N 122.100 122.100 121.111 0.989 RESID 140 (A): HA 4.190 4.190 4.119 0.071 RESID 140 (A): C 180.500 180.500 179.338 1.162 RESID 140 (A): CA 55.200 55.200 54.629 0.571 RESID 140 (A): CB 17.900 17.900 18.470 -0.570 RESID 140 (A): H 7.930 7.930 8.105 -0.175 RESID 141 (L): N 119.100 119.100 115.740 3.360 RESID 141 (L): HA 4.180 4.180 4.281 -0.101 RESID 141 (L): C 178.400 178.400 178.321 0.079 RESID 141 (L): CA 56.900 56.900 56.795 0.104 RESID 141 (L): CB 42.200 42.200 41.527 0.673 RESID 141 (L): H 7.390 7.390 7.707 -0.317 RESID 142 (Q): N 117.100 117.100 115.279 1.821 RESID 142 (Q): HA 4.110 4.110 4.008 0.102 RESID 142 (Q): C 177.900 177.900 177.716 0.184 RESID 142 (Q): CA 58.600 58.600 57.862 0.737 RESID 142 (Q): CB 28.800 28.800 28.771 0.029 RESID 142 (Q): H 8.040 8.040 8.348 -0.307 RESID 143 (Q): N 115.000 115.000 116.601 -1.601 RESID 143 (Q): HA 4.150 4.150 4.311 -0.161 RESID 143 (Q): C 176.100 176.100 175.951 0.149 RESID 143 (Q): CA 57.200 57.200 56.416 0.784 RESID 143 (Q): CB 29.400 29.400 29.975 -0.575 RESID 143 (Q): H 7.480 7.480 8.109 -0.629 RESID 144 (N): N 116.000 116.000 116.920 -0.920 RESID 144 (N): HA 5.110 5.110 5.117 -0.007 RESID 144 (N): C 169.800 169.800 172.805 -3.005 RESID 144 (N): CA 51.100 51.100 50.940 0.160 RESID 144 (N): CB 39.700 39.700 40.221 -0.521 RESID 144 (N): H 7.690 7.690 8.051 -0.361 RESID 145 (P): HA 4.580 4.580 4.750 -0.170 RESID 145 (P): C 176.200 176.200 175.776 0.424 RESID 145 (P): CA 64.200 64.200 62.969 1.231 RESID 145 (P): CB 32.700 32.700 32.688 0.012 RESID 146 (Q): N 118.600 118.600 120.947 -2.347 RESID 146 (Q): HA 4.810 4.810 4.704 0.106 RESID 146 (Q): CA 53.000 53.000 52.536 0.464 RESID 146 (Q): CB 32.200 32.200 30.063 2.137 RESID 146 (Q): H 8.190 8.190 8.276 -0.086 RESID 147 (P): HA 4.410 4.410 4.629 -0.219 RESID 147 (P): C 176.200 176.200 175.787 0.413 RESID 147 (P): CA 63.700 63.700 63.089 0.611 RESID 147 (P): CB 32.300 32.300 32.495 -0.195 RESID 148 (L): N 118.100 118.100 123.158 -5.058 RESID 148 (L): HA 4.850 4.850 4.541 0.309 RESID 148 (L): C 175.000 175.000 176.763 -1.763 RESID 148 (L): CA 52.500 52.500 53.317 -0.817 RESID 148 (L): CB 46.900 46.900 44.108 2.792 RESID 148 (L): H 7.210 7.210 8.158 -0.948 RESID 149 (I): N 119.200 119.200 120.273 -1.073 RESID 149 (I): HA 4.860 4.860 4.393 0.467 RESID 149 (I): C 175.500 175.500 174.723 0.777 RESID 149 (I): CA 59.500 59.500 59.857 -0.357 RESID 149 (I): CB 40.300 40.300 37.206 3.094 RESID 149 (I): H 8.430 8.430 8.525 -0.095 RESID 150 (F): N 122.900 122.900 127.393 -4.493 RESID 150 (F): HA 5.790 5.790 4.658 1.132 RESID 150 (F): C 174.900 174.900 174.765 0.135 RESID 150 (F): CA 56.100 56.100 56.334 -0.235 RESID 150 (F): CB 40.700 40.700 38.795 1.905 RESID 150 (F): H 8.870 8.870 8.687 0.183 RESID 151 (H): N 130.500 130.500 126.462 4.038 RESID 151 (H): HA 5.060 5.060 4.768 0.292 RESID 151 (H): C 174.500 174.500 174.558 -0.058 RESID 151 (H): CA 56.500 56.500 55.031 1.469 RESID 151 (H): CB 32.900 32.900 30.155 2.745 RESID 151 (H): H 10.150 10.150 8.666 1.484 RESID 152 (M): N 125.100 125.100 126.908 -1.808 RESID 152 (M): HA 5.430 5.430 5.041 0.389 RESID 152 (M): C 174.000 174.000 174.964 -0.964 RESID 152 (M): CA 53.600 53.600 54.214 -0.614 RESID 152 (M): CB 37.400 37.400 34.389 3.011 RESID 152 (M): H 9.170 9.170 8.006 1.164 RESID 153 (E): N 122.400 122.400 123.918 -1.518 RESID 153 (E): HA 5.060 5.060 4.837 0.223 RESID 153 (E): C 175.200 175.200 175.114 0.086 RESID 153 (E): CA 53.900 53.900 55.288 -1.388 RESID 153 (E): CB 31.600 31.600 32.070 -0.470 RESID 153 (E): H 9.000 9.000 8.762 0.238 RESID 154 (M): N 125.100 125.100 127.300 -2.200 RESID 154 (M): HA 4.810 4.810 4.511 0.299 RESID 154 (M): C 175.900 175.900 175.096 0.804 RESID 154 (M): CA 55.000 55.000 57.048 -2.048 RESID 154 (M): CB 30.300 30.300 33.911 -3.611 RESID 154 (M): H 8.810 8.810 8.711 0.099 RESID 155 (L): N 132.100 132.100 122.286 9.814 RESID 155 (L): HA 4.530 4.530 4.778 -0.248 RESID 155 (L): C 177.700 177.700 176.552 1.148 RESID 155 (L): CA 56.800 56.800 54.952 1.848 RESID 155 (L): CB 42.100 42.100 43.141 -1.041 RESID 155 (L): H 9.290 9.290 8.204 1.086 RESID 156 (K): N 116.500 116.500 117.393 -0.893 RESID 156 (K): HA 4.670 4.670 4.591 0.079 RESID 156 (K): C 173.200 173.200 173.773 -0.573 RESID 156 (K): CA 56.000 56.000 55.331 0.669 RESID 156 (K): CB 36.300 36.300 36.371 -0.071 RESID 156 (K): H 7.920 7.920 7.843 0.077 RESID 157 (V): N 124.800 124.800 120.104 4.696 RESID 157 (V): HA 4.700 4.700 4.875 -0.175 RESID 157 (V): C 175.500 175.500 174.110 1.390 RESID 157 (V): CA 62.500 62.500 61.219 1.281 RESID 157 (V): CB 33.600 33.600 35.024 -1.424 RESID 157 (V): H 9.230 9.230 8.463 0.767 RESID 158 (E): N 126.300 126.300 127.755 -1.455 RESID 158 (E): HA 4.760 4.760 4.713 0.047 RESID 158 (E): C 175.000 175.000 174.977 0.023 RESID 158 (E): CA 54.600 54.600 53.590 1.010 RESID 158 (E): CB 34.000 34.000 33.912 0.088 RESID 158 (E): H 9.050 9.050 8.593 0.457 RESID 159 (S): N 120.600 120.600 116.687 3.913 RESID 159 (S): HA 4.430 4.430 4.818 -0.388 RESID 159 (S): C 171.900 171.900 172.655 -0.755 RESID 159 (S): CA 58.400 58.400 55.631 2.769 RESID 159 (S): CB 61.900 61.900 64.020 -2.120 RESID 159 (S): H 8.840 8.840 8.464 0.376 RESID 160 (P): HA 4.290 4.290 4.695 -0.405 RESID 160 (P): C 177.400 177.400 176.846 0.554 RESID 160 (P): CA 64.200 64.200 63.871 0.329 RESID 160 (P): CB 31.700 31.700 30.858 0.843 RESID 161 (G): N 110.400 110.400 114.003 -3.603 RESID 161 (G): C 175.600 175.600 174.801 0.799 RESID 161 (G): CA 45.400 45.400 45.823 -0.423 RESID 161 (G): H 8.440 8.440 8.469 -0.029 RESID 162 (T): N 108.200 108.200 118.013 -9.813 RESID 162 (T): HA 4.470 4.470 4.551 -0.081 RESID 162 (T): C 173.400 173.400 175.254 -1.854 RESID 162 (T): CA 62.400 62.400 62.910 -0.510 RESID 162 (T): CB 70.300 70.300 70.356 -0.056 RESID 162 (T): H 7.600 7.600 7.955 -0.355 RESID 163 (Y): N 117.900 117.900 123.170 -5.270 RESID 163 (Y): HA 4.940 4.940 4.332 0.608 RESID 163 (Y): C 174.300 174.300 175.315 -1.015 RESID 163 (Y): CA 54.700 54.700 57.425 -2.725 RESID 163 (Y): CB 40.300 40.300 37.603 2.697 RESID 163 (Y): H 7.070 7.070 7.670 -0.600 RESID 164 (Q): N 121.900 121.900 123.952 -2.052 RESID 164 (Q): HA 4.260 4.260 4.058 0.202 RESID 164 (Q): C 175.500 175.500 174.460 1.040 RESID 164 (Q): CA 55.700 55.700 56.347 -0.647 RESID 164 (Q): CB 29.500 29.500 27.713 1.787 RESID 164 (Q): H 8.720 8.720 8.715 0.005 RESID 165 (Q): N 125.000 125.000 123.399 1.601 RESID 165 (Q): HA 4.390 4.390 4.457 -0.067 RESID 165 (Q): C 174.600 174.600 175.149 -0.549 RESID 165 (Q): CA 55.900 55.900 55.464 0.436 RESID 165 (Q): CB 30.200 30.200 29.819 0.381 RESID 165 (Q): H 8.640 8.640 8.279 0.361 N HA C CA CB H RESID 3 (D): ----- -0.032 -0.973 0.934 -0.548 ----- RESID 4 (I): 1.275 -0.059 -1.075 0.480 0.773 -0.078 RESID 5 (I): -0.237 0.190 1.720 0.171 -0.327 0.063 RESID 6 (A): 3.459 0.069 0.500 0.101 0.171 -0.005 RESID 7 (R): 2.018 -0.087 2.030 0.954 0.123 0.482 RESID 8 (L): 1.475 -0.236 0.299 1.621 -1.119 0.238 RESID 9 (R): 0.561 -0.199 2.758 1.055 0.187 -0.101 RESID 10 (E): 1.309 -0.153 0.079 1.435 0.724 -0.087 RESID 11 (D): -1.844 0.639 0.622 -0.953 1.546 0.021 RESID 12 (G): 0.891 ----- -0.493 2.153 ----- 0.455 RESID 13 (I): 0.660 0.792 1.041 -0.347 2.112 0.426 RESID 14 (Q): 4.825 0.001 1.078 -0.859 -3.099 1.072 RESID 15 (K): 4.531 1.686 -1.105 0.478 1.946 0.528 RESID 16 (R): 5.389 0.086 1.054 -0.663 0.285 0.803 RESID 17 (V): 2.569 -0.479 0.314 2.837 -2.044 0.638 RESID 18 (I): 3.010 -0.015 -0.648 -1.423 -0.171 0.212 RESID 19 (Q): 1.588 0.014 -0.327 0.270 3.221 0.516 RESID 20 (E): 0.889 -0.026 1.095 0.198 -0.184 0.050 RESID 21 (G): -1.853 ----- -1.863 -1.009 ----- 1.098 RESID 22 (R): -3.840 0.303 -1.289 -2.793 2.014 0.545 RESID 23 (G): 1.023 ----- 1.176 0.760 ----- 0.924 RESID 24 (E): 1.499 -0.011 1.179 -0.617 -0.029 0.156 RESID 25 (L): 1.739 -0.208 -0.860 0.722 -0.175 0.361 RESID 26 (P): ----- -0.255 -2.887 0.318 -1.142 ----- RESID 27 (D): 0.050 0.070 -0.235 -1.326 -0.426 -0.186 RESID 28 (F): 1.643 -0.072 0.595 1.068 1.578 -0.160 RESID 29 (Q): 0.581 -0.195 1.281 1.170 -0.351 0.695 RESID 30 (D): 1.920 -0.304 0.206 0.581 0.147 0.319 RESID 31 (G): -2.120 ----- 2.437 0.249 ----- 0.076 RESID 32 (T): 7.878 0.009 -0.558 3.684 -1.723 1.254 RESID 33 (K): -1.434 0.465 -0.023 0.527 1.780 1.014 RESID 34 (A): 3.237 0.542 -0.675 -0.449 1.016 1.038 RESID 35 (T): -2.323 0.426 0.357 -0.143 0.049 0.525 RESID 36 (F): -0.907 0.399 0.405 -0.604 0.594 0.920 RESID 37 (H): 0.835 0.139 0.467 -1.024 1.456 -0.120 RESID 38 (Y): 0.442 0.994 0.193 -0.608 2.217 -0.036 RESID 39 (R): -5.229 0.733 0.326 -0.385 1.673 0.823 RESID 40 (T): 4.125 0.511 -0.180 0.367 0.939 1.086 RESID 41 (L): 5.934 0.107 1.742 0.861 -0.954 1.232 RESID 42 (H): -0.416 -0.273 -0.322 -0.396 0.600 -0.507 RESID 43 (S): -5.450 0.093 -0.483 -3.486 -0.210 -0.312 RESID 44 (D): 2.266 -0.208 -0.121 -1.389 -1.132 -0.634 RESID 45 (D): -1.575 -0.017 0.685 -0.354 -0.832 -0.433 RESID 46 (E): 0.522 -0.186 0.528 1.011 -0.814 -0.025 RESID 47 (G): 1.064 ----- -0.060 1.400 ----- -0.398 RESID 48 (T): 3.753 -0.412 0.985 3.349 -0.690 1.136 RESID 49 (V): -1.557 0.101 0.799 0.641 1.118 -0.038 RESID 50 (L): 2.234 -0.168 -1.080 0.853 1.388 0.865 RESID 51 (D): -5.804 0.203 0.646 0.830 3.747 -0.614 RESID 52 (D): 0.463 0.500 2.524 0.096 -0.430 0.177 RESID 53 (S): 5.692 -0.198 1.049 3.120 -4.858 0.780 RESID 54 (R): 1.601 -0.211 1.854 2.070 0.958 0.575 RESID 55 (A): -0.169 0.003 0.331 0.098 -0.475 -0.722 RESID 56 (R): -2.344 0.097 -0.114 0.991 0.160 -0.087 RESID 57 (G): -2.208 ----- -1.145 0.674 ----- 0.024 RESID 58 (K): -0.712 -0.037 -1.725 1.040 0.802 -0.263 RESID 59 (P): ----- -0.164 -0.762 0.442 -0.727 ----- RESID 60 (M): 0.854 -0.339 -1.931 -0.372 -1.668 0.175 RESID 61 (E): 0.167 0.676 0.066 -1.965 1.197 -0.812 RESID 62 (L): -2.481 0.013 -0.474 0.951 2.125 0.419 RESID 63 (I): 0.577 0.407 0.311 0.039 -1.512 0.411 RESID 64 (I): 1.397 -0.421 1.589 0.586 -0.716 0.552 RESID 65 (G): 0.166 ----- 1.533 -0.664 ----- 0.650 RESID 66 (K): 0.694 0.100 0.789 -2.303 -2.789 -0.505 RESID 67 (K): -0.324 -0.526 1.427 -0.123 -3.092 1.116 RESID 68 (F): 1.613 -0.270 2.398 2.140 -2.316 0.130 RESID 69 (K): -0.965 -0.608 -2.319 1.108 -0.215 -1.083 RESID 70 (L): -5.829 0.082 ----- -1.554 -0.365 -2.118 RESID 71 (P): ----- -0.083 1.073 1.430 -0.097 ----- RESID 72 (V): -2.900 0.257 -0.445 -1.853 -0.943 0.720 RESID 73 (W): 0.918 0.012 -0.565 -1.014 -0.193 -0.208 RESID 74 (E): 1.041 -0.499 -0.979 1.843 0.047 -0.960 RESID 75 (T): 0.154 -0.457 ----- -0.182 -0.314 0.024 RESID 76 (I): -6.824 ----- ----- ----- ----- 0.251 RESID 77 (V): 5.863 -0.517 -1.631 1.762 -0.320 0.424 RESID 78 (C): -8.143 -0.453 -2.787 -0.431 -1.165 -1.052 RESID 79 (T): -4.649 0.213 0.563 -1.369 2.485 -0.594 RESID 80 (M): 1.366 -0.313 -1.277 1.745 -0.205 0.071 RESID 81 (R): -6.046 -0.307 1.456 1.048 1.089 -0.904 RESID 82 (E): -0.837 -0.693 -0.576 1.647 1.221 -0.097 RESID 83 (G): -0.512 ----- -0.412 0.554 ----- -0.181 RESID 84 (E): 1.657 -0.560 0.429 0.661 2.077 0.089 RESID 85 (I): -2.110 0.537 1.655 0.190 0.479 0.434 RESID 86 (A): -1.438 0.040 -1.104 -0.033 1.526 0.647 RESID 87 (Q): -6.048 0.520 0.425 -0.079 1.484 0.711 RESID 88 (F): 1.466 0.246 0.894 -1.526 0.301 1.228 RESID 89 (L): 12.305 -0.714 0.067 1.372 0.042 0.277 RESID 90 (C): 8.221 0.362 -1.056 0.190 -1.127 0.956 RESID 91 (D): -2.756 -0.200 -2.354 -0.243 0.104 -0.384 RESID 92 (I): -4.508 -0.351 0.896 1.821 1.178 -0.135 RESID 93 (K): -2.639 0.204 -0.378 0.022 -1.061 0.796 RESID 94 (H): -0.230 0.102 1.527 -0.273 1.888 0.203 RESID 95 (V): -8.844 0.449 -0.248 -1.481 1.448 0.582 RESID 96 (V): 2.032 0.133 1.043 0.030 0.044 -0.273 RESID 97 (L): 2.823 -0.060 -0.152 0.360 0.800 0.726 RESID 98 (Y): -4.153 -0.461 -2.215 1.763 0.985 0.543 RESID 99 (P): ----- -0.088 -0.943 2.401 0.510 ----- RESID 100 (L): -2.476 -0.208 1.678 0.901 0.468 -0.037 RESID 101 (V): 2.283 -0.260 1.261 0.477 0.222 -0.011 RESID 102 (A): 0.338 -0.124 0.997 -0.001 0.010 1.140 RESID 103 (K): 3.842 -0.800 1.925 4.035 1.224 -0.859 RESID 104 (S): 0.616 -0.295 1.528 1.708 -2.558 -0.599 RESID 105 (L): 0.016 0.081 2.329 -0.091 -0.355 -0.390 RESID 106 (R): -1.467 -0.193 0.148 0.917 0.509 0.422 RESID 107 (N): 1.283 0.323 -1.146 -1.610 -0.005 -0.742 RESID 108 (I): -0.868 0.325 -1.392 -0.915 1.790 0.719 RESID 109 (A): 6.126 0.261 -0.933 -0.418 1.100 0.526 RESID 110 (V): -1.785 0.560 0.525 -1.598 0.926 0.649 RESID 111 (G): 6.319 ----- 0.629 0.404 ----- 0.961 RESID 112 (K): -5.001 0.111 0.969 -0.437 0.799 -0.150 RESID 113 (D): -3.859 0.001 -0.020 0.091 -0.379 0.194 RESID 114 (P): ----- 0.070 -0.274 -0.623 0.123 ----- RESID 115 (L): 0.959 0.028 0.556 -0.659 0.013 0.756 RESID 116 (E): 5.090 0.073 0.563 0.770 0.209 -0.004 RESID 117 (G): 1.403 ----- 0.493 0.734 ----- -0.015 RESID 118 (Q): -5.026 0.101 ----- -0.265 0.514 -0.092 RESID 120 (H): ----- -0.413 ----- 3.749 -1.990 ----- RESID 121 (C): ----- ----- 1.589 ----- ----- ----- RESID 122 (C): 1.949 0.154 ----- -7.512 15.022 -0.369 RESID 123 (G): ----- ----- 1.434 0.245 ----- ----- RESID 124 (V): -4.465 -0.049 2.752 1.279 0.503 0.773 RESID 125 (A): -0.536 -0.274 1.540 1.064 -1.532 0.494 RESID 126 (Q): -5.247 -0.205 ----- 1.155 -0.006 -0.290 RESID 128 (R): ----- -0.314 0.342 0.518 -0.832 ----- RESID 129 (E): -3.917 0.020 ----- -0.274 -0.059 -0.316 RESID 130 (H): ----- 0.165 ----- 0.965 1.016 ----- RESID 131 (S): ----- 0.221 ----- 0.167 -1.174 ----- RESID 132 (S): ----- -0.367 0.698 0.080 -0.156 ----- RESID 133 (L): 5.279 0.657 2.822 0.838 1.134 0.944 RESID 134 (G): -1.902 ----- 0.201 0.534 ----- 1.156 RESID 135 (H): 0.692 -0.054 ----- -0.689 3.529 -0.261 RESID 136 (A): ----- -0.194 2.619 2.993 -1.853 ----- RESID 137 (D): -1.472 -0.234 1.487 -0.057 -3.318 0.418 RESID 138 (L): 6.214 -0.097 0.766 -0.208 -0.416 -0.046 RESID 139 (D): 2.505 0.102 1.682 2.370 -0.797 0.220 RESID 140 (A): 0.989 0.071 1.162 0.571 -0.570 -0.175 RESID 141 (L): 3.360 -0.101 0.079 0.104 0.673 -0.317 RESID 142 (Q): 1.821 0.102 0.184 0.737 0.029 -0.307 RESID 143 (Q): -1.601 -0.161 0.149 0.784 -0.575 -0.629 RESID 144 (N): -0.920 -0.007 -3.005 0.160 -0.521 -0.361 RESID 145 (P): ----- -0.170 0.424 1.231 0.012 ----- RESID 146 (Q): -2.347 0.106 ----- 0.464 2.137 -0.086 RESID 147 (P): ----- -0.219 0.413 0.611 -0.195 ----- RESID 148 (L): -5.058 0.309 -1.763 -0.817 2.792 -0.948 RESID 149 (I): -1.073 0.467 0.777 -0.357 3.094 -0.095 RESID 150 (F): -4.493 1.132 0.135 -0.235 1.905 0.183 RESID 151 (H): 4.038 0.292 -0.058 1.469 2.745 1.484 RESID 152 (M): -1.808 0.389 -0.964 -0.614 3.011 1.164 RESID 153 (E): -1.518 0.223 0.086 -1.388 -0.470 0.238 RESID 154 (M): -2.200 0.299 0.804 -2.048 -3.611 0.099 RESID 155 (L): 9.814 -0.248 1.148 1.848 -1.041 1.086 RESID 156 (K): -0.893 0.079 -0.573 0.669 -0.071 0.077 RESID 157 (V): 4.696 -0.175 1.390 1.281 -1.424 0.767 RESID 158 (E): -1.455 0.047 0.023 1.010 0.088 0.457 RESID 159 (S): 3.913 -0.388 -0.755 2.769 -2.120 0.376 RESID 160 (P): ----- -0.405 0.554 0.329 0.843 ----- RESID 161 (G): -3.603 ----- 0.799 -0.423 ----- -0.029 RESID 162 (T): -9.813 -0.081 -1.854 -0.510 -0.056 -0.355 RESID 163 (Y): -5.270 0.608 -1.015 -2.725 2.697 -0.600 RESID 164 (Q): -2.052 0.202 1.040 -0.647 1.787 0.005 RESID 165 (Q): 1.601 -0.067 -0.549 0.436 0.381 0.361 DATA CS_STAT_INFO N RMS: 3.595 ppm Count: 144 Average Difference: -0.049 +/- 3.607 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 173 Average Difference: -0.035 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 1.222 ppm Count: 149 Average Difference: -0.242 +/- 1.202 ppm DATA CS_STAT_INFO CA RMS: 1.420 ppm Count: 160 Average Difference: -0.278 +/- 1.397 ppm DATA CS_STAT_INFO CB RMS: 1.910 ppm Count: 147 Average Difference: -0.277 +/- 1.897 ppm DATA CS_STAT_INFO HN RMS: 0.626 ppm Count: 144 Average Difference: -0.186 +/- 0.600 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 3.970 3.970 4.518 -0.548 RESID 2 (A): CA 51.900 51.900 51.600 0.300 RESID 2 (A): CB 20.300 20.300 19.361 0.939 RESID 3 (D): HA 4.730 4.730 4.632 0.098 RESID 3 (D): C 176.300 176.300 177.264 -0.964 RESID 3 (D): CA 53.600 53.600 53.615 -0.015 RESID 3 (D): CB 41.500 41.500 42.547 -1.047 RESID 4 (I): N 123.600 123.600 124.626 -1.026 RESID 4 (I): HA 3.840 3.840 3.888 -0.048 RESID 4 (I): C 176.900 176.900 177.780 -0.880 RESID 4 (I): CA 63.800 63.800 63.629 0.171 RESID 4 (I): CB 38.500 38.500 38.279 0.221 RESID 4 (I): H 8.430 8.430 8.389 0.041 RESID 5 (I): N 120.000 120.000 120.078 -0.078 RESID 5 (I): HA 3.740 3.740 3.583 0.157 RESID 5 (I): C 179.400 179.400 177.713 1.687 RESID 5 (I): CA 64.200 64.200 63.495 0.705 RESID 5 (I): CB 35.800 35.800 36.000 -0.200 RESID 5 (I): H 7.840 7.840 7.806 0.034 RESID 6 (A): N 124.500 124.500 121.173 3.327 RESID 6 (A): HA 4.100 4.100 3.998 0.102 RESID 6 (A): C 180.000 180.000 179.445 0.555 RESID 6 (A): CA 55.100 55.100 54.993 0.107 RESID 6 (A): CB 18.500 18.500 18.218 0.282 RESID 6 (A): H 8.040 8.040 7.809 0.231 RESID 7 (R): N 119.200 119.200 117.944 1.256 RESID 7 (R): HA 4.090 4.090 4.134 -0.044 RESID 7 (R): C 179.800 179.800 177.646 2.154 RESID 7 (R): CA 59.200 59.200 58.426 0.774 RESID 7 (R): CB 30.000 30.000 29.883 0.117 RESID 7 (R): H 8.080 8.080 7.510 0.570 RESID 8 (L): N 120.100 120.100 118.699 1.401 RESID 8 (L): HA 4.100 4.100 4.280 -0.180 RESID 8 (L): C 179.400 179.400 179.194 0.206 RESID 8 (L): CA 58.100 58.100 56.739 1.361 RESID 8 (L): CB 41.000 41.000 42.250 -1.250 RESID 8 (L): H 8.220 8.220 7.999 0.221 RESID 9 (R): N 120.700 120.700 120.041 0.659 RESID 9 (R): HA 4.010 4.010 4.177 -0.167 RESID 9 (R): C 180.800 180.800 178.078 2.722 RESID 9 (R): CA 59.800 59.800 58.691 1.109 RESID 9 (R): CB 29.800 29.800 29.560 0.240 RESID 9 (R): H 8.010 8.010 7.883 0.127 RESID 10 (E): N 119.700 119.700 118.383 1.317 RESID 10 (E): HA 4.150 4.150 4.304 -0.154 RESID 10 (E): C 176.900 176.900 176.861 0.039 RESID 10 (E): CA 58.700 58.700 57.294 1.406 RESID 10 (E): CB 29.400 29.400 28.755 0.645 RESID 10 (E): H 7.970 7.970 8.044 -0.074 RESID 11 (D): N 117.800 117.800 119.265 -1.465 RESID 11 (D): HA 5.210 5.210 4.620 0.590 RESID 11 (D): C 177.000 177.000 176.550 0.450 RESID 11 (D): CA 53.300 53.300 53.805 -0.505 RESID 11 (D): CB 42.700 42.700 40.755 1.945 RESID 11 (D): H 7.630 7.630 7.615 0.015 RESID 12 (G): N 107.600 107.600 107.437 0.163 RESID 12 (G): C 173.800 173.800 174.640 -0.840 RESID 12 (G): CA 47.600 47.600 45.698 1.902 RESID 12 (G): H 8.010 8.010 7.809 0.201 RESID 13 (I): N 120.200 120.200 120.487 -0.287 RESID 13 (I): HA 4.880 4.880 4.024 0.856 RESID 13 (I): C 175.000 175.000 173.951 1.049 RESID 13 (I): CA 60.400 60.400 60.818 -0.418 RESID 13 (I): CB 40.900 40.900 38.470 2.430 RESID 13 (I): H 8.000 8.000 7.563 0.437 RESID 14 (Q): N 126.100 126.100 121.560 4.540 RESID 14 (Q): HA 4.570 4.570 4.522 0.048 RESID 14 (Q): C 174.900 174.900 173.623 1.277 RESID 14 (Q): CA 54.100 54.100 54.683 -0.583 RESID 14 (Q): CB 29.700 29.700 32.240 -2.540 RESID 14 (Q): H 9.130 9.130 8.006 1.124 RESID 15 (K): N 127.900 127.900 124.734 3.166 RESID 15 (K): HA 4.690 4.690 3.024 1.666 RESID 15 (K): C 174.600 174.600 175.416 -0.816 RESID 15 (K): CA 55.500 55.500 54.684 0.816 RESID 15 (K): CB 34.900 34.900 32.898 2.002 RESID 15 (K): H 8.670 8.670 8.159 0.511 RESID 16 (R): N 128.000 128.000 124.288 3.712 RESID 16 (R): HA 4.470 4.470 4.364 0.106 RESID 16 (R): C 174.900 174.900 174.085 0.815 RESID 16 (R): CA 55.000 55.000 55.491 -0.491 RESID 16 (R): CB 33.300 33.300 32.853 0.447 RESID 16 (R): H 8.800 8.800 8.330 0.470 RESID 17 (V): N 127.300 127.300 125.853 1.447 RESID 17 (V): HA 3.640 3.640 4.137 -0.497 RESID 17 (V): C 175.400 175.400 175.363 0.037 RESID 17 (V): CA 64.700 64.700 61.435 3.265 RESID 17 (V): CB 31.600 31.600 33.401 -1.801 RESID 17 (V): H 9.080 9.080 8.421 0.659 RESID 18 (I): N 131.000 131.000 128.240 2.760 RESID 18 (I): HA 3.990 3.990 4.077 -0.087 RESID 18 (I): C 175.800 175.800 176.456 -0.656 RESID 18 (I): CA 61.900 61.900 63.437 -1.537 RESID 18 (I): CB 38.300 38.300 38.814 -0.514 RESID 18 (I): H 8.860 8.860 8.695 0.165 RESID 19 (Q): N 120.600 120.600 118.944 1.656 RESID 19 (Q): HA 4.570 4.570 4.559 0.011 RESID 19 (Q): C 174.200 174.200 174.490 -0.290 RESID 19 (Q): CA 54.700 54.700 54.425 0.275 RESID 19 (Q): CB 33.400 33.400 30.155 3.245 RESID 19 (Q): H 8.260 8.260 7.718 0.542 RESID 20 (E): N 126.600 126.600 125.531 1.069 RESID 20 (E): HA 4.150 4.150 4.285 -0.135 RESID 20 (E): C 177.800 177.800 176.805 0.995 RESID 20 (E): CA 57.100 57.100 56.823 0.277 RESID 20 (E): CB 30.100 30.100 30.186 -0.086 RESID 20 (E): H 8.880 8.880 8.924 -0.043 RESID 21 (G): N 109.100 109.100 112.762 -3.662 RESID 21 (G): C 171.600 171.600 173.860 -2.260 RESID 21 (G): CA 43.600 43.600 44.899 -1.299 RESID 21 (G): H 9.540 9.540 8.140 1.400 RESID 22 (R): N 117.200 117.200 121.350 -4.150 RESID 22 (R): HA 4.690 4.690 4.604 0.086 RESID 22 (R): C 176.200 176.200 175.426 0.774 RESID 22 (R): CA 54.400 54.400 55.237 -0.837 RESID 22 (R): CB 33.200 33.200 32.858 0.343 RESID 22 (R): H 8.500 8.500 7.830 0.670 RESID 23 (G): N 108.200 108.200 111.600 -3.400 RESID 23 (G): C 174.100 174.100 173.304 0.796 RESID 23 (G): CA 45.100 45.100 44.337 0.763 RESID 23 (G): H 8.600 8.600 8.414 0.186 RESID 24 (E): N 120.000 120.000 120.916 -0.916 RESID 24 (E): HA 4.420 4.420 4.517 -0.097 RESID 24 (E): C 177.000 177.000 176.107 0.893 RESID 24 (E): CA 54.800 54.800 55.560 -0.760 RESID 24 (E): CB 30.900 30.900 30.713 0.187 RESID 24 (E): H 8.510 8.510 8.578 -0.068 RESID 25 (L): N 126.400 126.400 126.231 0.169 RESID 25 (L): HA 4.300 4.300 4.728 -0.428 RESID 25 (L): C 175.000 175.000 175.741 -0.741 RESID 25 (L): CA 54.100 54.100 52.355 1.745 RESID 25 (L): CB 42.200 42.200 41.647 0.553 RESID 25 (L): H 8.830 8.830 8.455 0.375 RESID 26 (P): HA 4.210 4.210 4.571 -0.361 RESID 26 (P): C 173.800 173.800 176.734 -2.934 RESID 26 (P): CA 62.400 62.400 61.935 0.465 RESID 26 (P): CB 31.300 31.300 32.794 -1.494 RESID 27 (D): N 118.700 118.700 118.869 -0.169 RESID 27 (D): HA 4.520 4.520 4.497 0.023 RESID 27 (D): C 176.800 176.800 176.621 0.179 RESID 27 (D): CA 54.000 54.000 56.542 -2.542 RESID 27 (D): CB 40.300 40.300 41.321 -1.021 RESID 27 (D): H 8.240 8.240 8.220 0.020 RESID 28 (F): N 119.300 119.300 114.966 4.334 RESID 28 (F): HA 4.010 4.010 4.165 -0.155 RESID 28 (F): C 174.800 174.800 173.580 1.220 RESID 28 (F): CA 60.100 60.100 58.813 1.287 RESID 28 (F): CB 38.300 38.300 36.876 1.424 RESID 28 (F): H 8.030 8.030 7.520 0.510 RESID 29 (Q): N 117.700 117.700 117.241 0.459 RESID 29 (Q): HA 4.420 4.420 4.566 -0.146 RESID 29 (Q): C 176.000 176.000 174.297 1.703 RESID 29 (Q): CA 55.000 55.000 54.925 0.075 RESID 29 (Q): CB 31.200 31.200 30.756 0.444 RESID 29 (Q): H 8.220 8.220 7.808 0.412 RESID 30 (D): N 123.300 123.300 123.719 -0.419 RESID 30 (D): HA 4.180 4.180 4.575 -0.395 RESID 30 (D): C 177.000 177.000 175.812 1.188 RESID 30 (D): CA 56.600 56.600 55.408 1.192 RESID 30 (D): CB 40.100 40.100 39.817 0.283 RESID 30 (D): H 8.850 8.850 8.879 -0.029 RESID 31 (G): N 110.900 110.900 107.317 3.583 RESID 31 (G): C 175.500 175.500 172.768 2.732 RESID 31 (G): CA 45.100 45.100 45.200 -0.100 RESID 31 (G): H 8.950 8.950 7.948 1.002 RESID 32 (T): N 123.400 123.400 117.985 5.415 RESID 32 (T): HA 4.430 4.430 4.537 -0.107 RESID 32 (T): C 172.100 172.100 172.090 0.010 RESID 32 (T): CA 65.600 65.600 62.212 3.388 RESID 32 (T): CB 69.400 69.400 72.252 -2.852 RESID 32 (T): H 8.600 8.600 7.730 0.870 RESID 33 (K): N 127.800 127.800 127.777 0.023 RESID 33 (K): HA 5.040 5.040 4.330 0.710 RESID 33 (K): C 175.000 175.000 174.569 0.431 RESID 33 (K): CA 55.000 55.000 54.504 0.496 RESID 33 (K): CB 34.600 34.600 32.666 1.934 RESID 33 (K): H 9.140 9.140 8.034 1.106 RESID 34 (A): N 134.600 134.600 131.664 2.936 RESID 34 (A): HA 5.330 5.330 4.793 0.537 RESID 34 (A): C 175.100 175.100 175.753 -0.653 RESID 34 (A): CA 50.500 50.500 50.701 -0.201 RESID 34 (A): CB 21.700 21.700 21.035 0.665 RESID 34 (A): H 9.570 9.570 8.621 0.949 RESID 35 (T): N 120.100 120.100 122.591 -2.491 RESID 35 (T): HA 5.370 5.370 4.941 0.429 RESID 35 (T): C 173.800 173.800 173.593 0.207 RESID 35 (T): CA 61.900 61.900 61.975 -0.075 RESID 35 (T): CB 69.700 69.700 69.446 0.254 RESID 35 (T): H 9.090 9.090 8.432 0.658 RESID 36 (F): N 122.200 122.200 123.238 -1.038 RESID 36 (F): HA 5.460 5.460 5.035 0.425 RESID 36 (F): C 173.200 173.200 172.949 0.251 RESID 36 (F): CA 55.500 55.500 55.969 -0.469 RESID 36 (F): CB 41.600 41.600 41.019 0.581 RESID 36 (F): H 8.810 8.810 7.916 0.894 RESID 37 (H): N 118.700 118.700 117.978 0.722 RESID 37 (H): HA 5.310 5.310 5.114 0.196 RESID 37 (H): C 175.600 175.600 175.288 0.312 RESID 37 (H): CA 55.300 55.300 56.495 -1.195 RESID 37 (H): CB 34.400 34.400 32.700 1.700 RESID 37 (H): H 8.740 8.740 8.818 -0.078 RESID 38 (Y): N 118.000 118.000 116.955 1.045 RESID 38 (Y): HA 6.240 6.240 5.209 1.031 RESID 38 (Y): C 174.000 174.000 173.350 0.650 RESID 38 (Y): CA 55.700 55.700 56.324 -0.624 RESID 38 (Y): CB 44.300 44.300 41.826 2.474 RESID 38 (Y): H 9.530 9.530 9.571 -0.041 RESID 39 (R): N 120.600 120.600 124.478 -3.878 RESID 39 (R): HA 5.360 5.360 4.671 0.689 RESID 39 (R): C 175.200 175.200 175.030 0.170 RESID 39 (R): CA 55.100 55.100 55.078 0.022 RESID 39 (R): CB 34.700 34.700 33.344 1.356 RESID 39 (R): H 9.340 9.340 8.368 0.972 RESID 40 (T): N 123.200 123.200 119.045 4.155 RESID 40 (T): HA 5.480 5.480 5.010 0.470 RESID 40 (T): C 173.600 173.600 173.795 -0.195 RESID 40 (T): CA 61.300 61.300 60.781 0.520 RESID 40 (T): CB 70.100 70.100 68.961 1.139 RESID 40 (T): H 9.220 9.220 7.985 1.235 RESID 41 (L): N 128.300 128.300 122.359 5.941 RESID 41 (L): HA 5.280 5.280 5.189 0.091 RESID 41 (L): C 176.700 176.700 174.976 1.724 RESID 41 (L): CA 53.700 53.700 53.063 0.637 RESID 41 (L): CB 44.800 44.800 45.907 -1.107 RESID 41 (L): H 9.770 9.770 8.412 1.358 RESID 42 (H): N 118.700 118.700 118.881 -0.181 RESID 42 (H): HA 4.420 4.420 4.707 -0.287 RESID 42 (H): C 175.700 175.700 175.815 -0.115 RESID 42 (H): CA 57.600 57.600 57.843 -0.243 RESID 42 (H): CB 31.500 31.500 30.754 0.746 RESID 42 (H): H 8.230 8.230 8.699 -0.469 RESID 43 (S): N 115.100 115.100 120.969 -5.869 RESID 43 (S): HA 4.370 4.370 4.241 0.129 RESID 43 (S): C 174.800 174.800 175.371 -0.571 RESID 43 (S): CA 57.900 57.900 61.368 -3.469 RESID 43 (S): CB 63.300 63.300 63.376 -0.076 RESID 43 (S): H 8.740 8.740 8.941 -0.201 RESID 44 (D): N 120.800 120.800 117.339 3.461 RESID 44 (D): HA 4.610 4.610 4.856 -0.246 RESID 44 (D): C 176.200 176.200 176.678 -0.478 RESID 44 (D): CA 53.100 53.100 54.565 -1.465 RESID 44 (D): CB 40.900 40.900 41.088 -0.188 RESID 44 (D): H 8.020 8.020 8.707 -0.687 RESID 45 (D): N 118.700 118.700 120.678 -1.978 RESID 45 (D): HA 4.360 4.360 4.468 -0.108 RESID 45 (D): C 177.400 177.400 177.126 0.274 RESID 45 (D): CA 56.300 56.300 56.757 -0.457 RESID 45 (D): CB 40.500 40.500 40.933 -0.433 RESID 45 (D): H 8.140 8.140 8.744 -0.604 RESID 46 (E): N 118.700 118.700 118.941 -0.241 RESID 46 (E): HA 4.120 4.120 4.342 -0.222 RESID 46 (E): C 177.300 177.300 177.223 0.077 RESID 46 (E): CA 57.800 57.800 56.563 1.237 RESID 46 (E): CB 29.700 29.700 30.122 -0.422 RESID 46 (E): H 8.290 8.290 8.440 -0.150 RESID 47 (G): N 109.200 109.200 107.415 1.785 RESID 47 (G): C 174.700 174.700 174.645 0.055 RESID 47 (G): CA 46.800 46.800 45.655 1.145 RESID 47 (G): H 8.000 8.000 8.567 -0.567 RESID 48 (T): N 117.500 117.500 113.932 3.568 RESID 48 (T): HA 3.940 3.940 4.428 -0.488 RESID 48 (T): C 174.500 174.500 173.999 0.501 RESID 48 (T): CA 64.200 64.200 60.658 3.542 RESID 48 (T): CB 68.800 68.800 70.787 -1.987 RESID 48 (T): H 8.730 8.730 7.617 1.113 RESID 49 (V): N 127.100 127.100 128.389 -1.289 RESID 49 (V): HA 4.180 4.180 4.116 0.064 RESID 49 (V): C 176.800 176.800 176.015 0.785 RESID 49 (V): CA 63.000 63.000 62.107 0.893 RESID 49 (V): CB 32.700 32.700 32.285 0.415 RESID 49 (V): H 8.560 8.560 8.519 0.041 RESID 50 (L): N 129.000 129.000 126.939 2.061 RESID 50 (L): HA 4.390 4.390 4.592 -0.202 RESID 50 (L): C 175.700 175.700 176.575 -0.875 RESID 50 (L): CA 57.000 57.000 56.073 0.927 RESID 50 (L): CB 44.200 44.200 42.909 1.291 RESID 50 (L): H 9.270 9.270 8.448 0.822 RESID 51 (D): N 113.700 113.700 119.572 -5.872 RESID 51 (D): HA 5.090 5.090 4.841 0.249 RESID 51 (D): C 174.300 174.300 173.625 0.675 RESID 51 (D): CA 54.500 54.500 53.577 0.923 RESID 51 (D): CB 48.400 48.400 44.579 3.821 RESID 51 (D): H 7.360 7.360 7.924 -0.564 RESID 52 (D): N 120.000 120.000 119.177 0.823 RESID 52 (D): HA 5.160 5.160 4.609 0.551 RESID 52 (D): C 177.000 177.000 174.614 2.386 RESID 52 (D): CA 53.300 53.300 53.335 -0.035 RESID 52 (D): CB 43.400 43.400 43.884 -0.484 RESID 52 (D): H 8.330 8.330 8.070 0.260 RESID 53 (S): N 123.900 123.900 118.711 5.189 RESID 53 (S): HA 4.430 4.430 4.673 -0.243 RESID 53 (S): C 177.300 177.300 176.366 0.934 RESID 53 (S): CA 62.700 62.700 59.274 3.426 RESID 53 (S): CB 61.200 61.200 65.617 -4.417 RESID 53 (S): H 8.930 8.930 8.244 0.686 RESID 54 (R): N 123.800 123.800 122.248 1.552 RESID 54 (R): HA 3.550 3.550 3.768 -0.218 RESID 54 (R): C 179.500 179.500 178.110 1.390 RESID 54 (R): CA 59.700 59.700 57.726 1.974 RESID 54 (R): CB 29.100 29.100 28.244 0.856 RESID 54 (R): H 8.430 8.430 7.913 0.517 RESID 55 (A): N 121.900 121.900 122.159 -0.259 RESID 55 (A): HA 4.100 4.100 4.067 0.033 RESID 55 (A): C 179.100 179.100 178.907 0.193 RESID 55 (A): CA 54.400 54.400 54.254 0.146 RESID 55 (A): CB 18.000 18.000 18.082 -0.082 RESID 55 (A): H 7.460 7.460 8.255 -0.795 RESID 56 (R): N 115.000 115.000 117.804 -2.804 RESID 56 (R): HA 4.430 4.430 4.257 0.173 RESID 56 (R): C 177.300 177.300 177.285 0.015 RESID 56 (R): CA 56.700 56.700 56.545 0.155 RESID 56 (R): CB 30.900 30.900 30.805 0.094 RESID 56 (R): H 7.490 7.490 7.909 -0.419 RESID 57 (G): N 106.700 106.700 106.130 0.570 RESID 57 (G): C 173.600 173.600 174.196 -0.596 RESID 57 (G): CA 46.000 46.000 44.996 1.004 RESID 57 (G): H 7.750 7.750 7.797 -0.047 RESID 58 (K): N 120.200 120.200 120.905 -0.705 RESID 58 (K): HA 4.850 4.850 4.996 -0.146 RESID 58 (K): C 172.900 172.900 174.203 -1.303 RESID 58 (K): CA 53.800 53.800 52.862 0.938 RESID 58 (K): CB 34.400 34.400 33.394 1.006 RESID 58 (K): H 7.580 7.580 7.803 -0.223 RESID 59 (P): HA 4.050 4.050 4.399 -0.349 RESID 59 (P): C 175.700 175.700 176.163 -0.463 RESID 59 (P): CA 62.400 62.400 61.691 0.710 RESID 59 (P): CB 31.400 31.400 32.586 -1.186 RESID 60 (M): N 121.300 121.300 118.870 2.430 RESID 60 (M): HA 4.350 4.350 4.691 -0.341 RESID 60 (M): C 173.400 173.400 175.323 -1.923 RESID 60 (M): CA 53.600 53.600 53.957 -0.357 RESID 60 (M): CB 31.900 31.900 33.413 -1.513 RESID 60 (M): H 8.300 8.300 8.120 0.180 RESID 61 (E): N 119.700 119.700 119.396 0.304 RESID 61 (E): HA 5.190 5.190 4.518 0.672 RESID 61 (E): C 175.200 175.200 175.153 0.047 RESID 61 (E): CA 54.000 54.000 55.950 -1.950 RESID 61 (E): CB 32.900 32.900 31.723 1.177 RESID 61 (E): H 7.480 7.480 8.275 -0.795 RESID 62 (L): N 124.200 124.200 126.645 -2.445 RESID 62 (L): HA 4.520 4.520 4.428 0.093 RESID 62 (L): C 174.200 174.200 174.624 -0.424 RESID 62 (L): CA 54.600 54.600 53.674 0.926 RESID 62 (L): CB 47.200 47.200 45.057 2.143 RESID 62 (L): H 9.000 9.000 8.482 0.518 RESID 63 (I): N 125.700 125.700 125.361 0.339 RESID 63 (I): HA 4.860 4.860 4.435 0.425 RESID 63 (I): C 176.200 176.200 175.890 0.310 RESID 63 (I): CA 59.600 59.600 59.556 0.044 RESID 63 (I): CB 37.600 37.600 39.131 -1.531 RESID 63 (I): H 8.710 8.710 8.343 0.367 RESID 64 (I): N 130.100 130.100 127.738 2.362 RESID 64 (I): HA 3.770 3.770 4.170 -0.400 RESID 64 (I): C 178.100 178.100 176.536 1.564 RESID 64 (I): CA 60.500 60.500 59.933 0.567 RESID 64 (I): CB 35.500 35.500 36.282 -0.782 RESID 64 (I): H 9.170 9.170 8.419 0.751 RESID 65 (G): N 117.300 117.300 116.818 0.482 RESID 65 (G): C 175.600 175.600 173.989 1.611 RESID 65 (G): CA 45.800 45.800 46.542 -0.742 RESID 65 (G): H 9.370 9.370 8.972 0.398 RESID 66 (K): N 119.500 119.500 118.248 1.252 RESID 66 (K): HA 4.500 4.500 4.370 0.130 RESID 66 (K): C 176.300 176.300 176.318 -0.018 RESID 66 (K): CA 54.700 54.700 56.806 -2.106 RESID 66 (K): CB 31.000 31.000 32.872 -1.872 RESID 66 (K): H 7.900 7.900 8.264 -0.364 RESID 67 (K): N 119.100 119.100 118.817 0.283 RESID 67 (K): HA 3.990 3.990 4.418 -0.428 RESID 67 (K): C 176.200 176.200 176.623 -0.423 RESID 67 (K): CA 56.200 56.200 56.727 -0.527 RESID 67 (K): CB 28.800 28.800 33.191 -4.391 RESID 67 (K): H 9.080 9.080 8.070 1.010 RESID 68 (F): N 121.700 121.700 119.662 2.038 RESID 68 (F): HA 4.390 4.390 4.549 -0.159 RESID 68 (F): C 177.700 177.700 175.988 1.712 RESID 68 (F): CA 59.700 59.700 58.318 1.382 RESID 68 (F): CB 40.100 40.100 40.493 -0.393 RESID 68 (F): H 8.310 8.310 7.973 0.337 RESID 69 (K): N 122.800 122.800 124.174 -1.374 RESID 69 (K): HA 3.710 3.710 4.305 -0.595 RESID 69 (K): C 173.900 173.900 176.273 -2.373 RESID 69 (K): CA 58.200 58.200 57.136 1.064 RESID 69 (K): CB 32.500 32.500 32.603 -0.103 RESID 69 (K): H 7.030 7.030 8.168 -1.138 RESID 70 (L): N 117.500 117.500 123.463 -5.963 RESID 70 (L): HA 4.900 4.900 4.814 0.086 RESID 70 (L): CA 50.600 50.600 52.327 -1.727 RESID 70 (L): CB 42.900 42.900 43.243 -0.343 RESID 70 (L): H 5.740 5.740 7.926 -2.186 RESID 71 (P): HA 4.410 4.410 4.657 -0.247 RESID 71 (P): C 179.300 179.300 178.209 1.091 RESID 71 (P): CA 65.800 65.800 64.646 1.154 RESID 71 (P): CB 32.300 32.300 32.278 0.022 RESID 72 (V): N 116.600 116.600 119.498 -2.898 RESID 72 (V): HA 4.030 4.030 3.817 0.213 RESID 72 (V): C 176.800 176.800 177.380 -0.580 RESID 72 (V): CA 64.200 64.200 66.177 -1.977 RESID 72 (V): CB 30.800 30.800 31.798 -0.998 RESID 72 (V): H 8.870 8.870 8.228 0.642 RESID 73 (W): N 119.900 119.900 119.141 0.759 RESID 73 (W): HA 4.200 4.200 4.224 -0.024 RESID 73 (W): C 177.700 177.700 178.606 -0.906 RESID 73 (W): CA 59.500 59.500 60.293 -0.793 RESID 73 (W): CB 28.300 28.300 28.388 -0.088 RESID 73 (W): H 7.800 7.800 8.009 -0.209 RESID 74 (E): N 118.000 118.000 117.708 0.292 RESID 74 (E): HA 3.590 3.590 4.042 -0.452 RESID 74 (E): C 177.100 177.100 178.897 -1.797 RESID 74 (E): CA 60.800 60.800 59.197 1.603 RESID 74 (E): CB 29.300 29.300 29.325 -0.025 RESID 74 (E): H 7.320 7.320 8.246 -0.926 RESID 75 (T): N 114.400 114.400 116.296 -1.896 RESID 75 (T): HA 3.600 3.600 3.992 -0.392 RESID 75 (T): CA 66.100 66.100 66.490 -0.390 RESID 75 (T): CB 68.800 68.800 68.582 0.218 RESID 75 (T): H 7.450 7.450 7.509 -0.059 RESID 76 (I): N 112.600 112.600 121.019 -8.419 RESID 76 (I): H 7.830 7.830 8.025 -0.195 RESID 77 (V): N 122.300 122.300 114.044 8.256 RESID 77 (V): HA 3.040 3.040 3.750 -0.710 RESID 77 (V): C 175.700 175.700 177.145 -1.445 RESID 77 (V): CA 66.200 66.200 63.440 2.760 RESID 77 (V): CB 30.700 30.700 30.914 -0.214 RESID 77 (V): H 7.720 7.720 7.390 0.330 RESID 78 (C): N 110.600 110.600 121.095 -10.495 RESID 78 (C): HA 2.130 2.130 3.052 -0.922 RESID 78 (C): C 172.800 172.800 175.747 -2.947 RESID 78 (C): CA 59.900 59.900 61.481 -1.581 RESID 78 (C): CB 26.100 26.100 27.424 -1.324 RESID 78 (C): H 6.270 6.270 7.646 -1.376 RESID 79 (T): N 106.300 106.300 110.849 -4.549 RESID 79 (T): HA 4.480 4.480 4.147 0.333 RESID 79 (T): C 174.400 174.400 174.363 0.037 RESID 79 (T): CA 61.100 61.100 63.159 -2.059 RESID 79 (T): CB 70.800 70.800 68.803 1.997 RESID 79 (T): H 7.000 7.000 7.937 -0.937 RESID 80 (M): N 122.800 122.800 121.263 1.537 RESID 80 (M): HA 4.630 4.630 4.711 -0.081 RESID 80 (M): C 173.300 173.300 174.901 -1.601 RESID 80 (M): CA 56.500 56.500 55.024 1.476 RESID 80 (M): CB 35.800 35.800 34.858 0.942 RESID 80 (M): H 7.440 7.440 7.047 0.393 RESID 81 (R): N 115.000 115.000 119.761 -4.761 RESID 81 (R): HA 4.380 4.380 4.685 -0.305 RESID 81 (R): C 177.300 177.300 175.668 1.632 RESID 81 (R): CA 55.100 55.100 53.675 1.425 RESID 81 (R): CB 33.700 33.700 32.577 1.123 RESID 81 (R): H 7.260 7.260 8.356 -1.096 RESID 82 (E): N 119.400 119.400 120.678 -1.278 RESID 82 (E): HA 3.470 3.470 4.117 -0.647 RESID 82 (E): C 176.300 176.300 176.810 -0.510 RESID 82 (E): CA 60.100 60.100 58.042 2.058 RESID 82 (E): CB 30.100 30.100 29.351 0.749 RESID 82 (E): H 8.760 8.760 8.997 -0.237 RESID 83 (G): N 111.800 111.800 112.431 -0.631 RESID 83 (G): C 173.500 173.500 173.674 -0.174 RESID 83 (G): CA 45.500 45.500 44.953 0.547 RESID 83 (G): H 8.240 8.240 8.516 -0.276 RESID 84 (E): N 122.600 122.600 120.878 1.722 RESID 84 (E): HA 4.350 4.350 5.003 -0.653 RESID 84 (E): C 175.200 175.200 174.754 0.446 RESID 84 (E): CA 56.000 56.000 55.122 0.878 RESID 84 (E): CB 33.900 33.900 32.005 1.895 RESID 84 (E): H 7.890 7.890 8.007 -0.117 RESID 85 (I): N 123.800 123.800 126.373 -2.573 RESID 85 (I): HA 5.160 5.160 4.676 0.484 RESID 85 (I): C 175.700 175.700 174.032 1.668 RESID 85 (I): CA 60.400 60.400 60.229 0.171 RESID 85 (I): CB 39.900 39.900 39.717 0.183 RESID 85 (I): H 8.840 8.840 8.532 0.308 RESID 86 (A): N 129.100 129.100 130.231 -1.131 RESID 86 (A): HA 4.880 4.880 4.792 0.088 RESID 86 (A): C 173.600 173.600 174.516 -0.916 RESID 86 (A): CA 50.800 50.800 50.650 0.150 RESID 86 (A): CB 24.200 24.200 22.797 1.403 RESID 86 (A): H 9.110 9.110 8.637 0.473 RESID 87 (Q): N 116.800 116.800 124.500 -7.700 RESID 87 (Q): HA 5.470 5.470 4.753 0.717 RESID 87 (Q): C 174.900 174.900 174.162 0.738 RESID 87 (Q): CA 53.600 53.600 54.121 -0.521 RESID 87 (Q): CB 31.800 31.800 31.567 0.233 RESID 87 (Q): H 8.720 8.720 8.064 0.656 RESID 88 (F): N 120.100 120.100 119.687 0.413 RESID 88 (F): HA 5.250 5.250 4.936 0.314 RESID 88 (F): C 174.300 174.300 173.152 1.148 RESID 88 (F): CA 55.600 55.600 56.656 -1.056 RESID 88 (F): CB 41.100 41.100 39.848 1.252 RESID 88 (F): H 9.050 9.050 7.790 1.260 RESID 89 (L): N 129.500 129.500 116.646 12.854 RESID 89 (L): HA 4.850 4.850 5.638 -0.788 RESID 89 (L): C 176.600 176.600 176.624 -0.024 RESID 89 (L): CA 55.200 55.200 53.672 1.528 RESID 89 (L): CB 42.300 42.300 43.178 -0.878 RESID 89 (L): H 9.000 9.000 8.616 0.384 RESID 90 (C): N 127.300 127.300 118.966 8.334 RESID 90 (C): HA 5.130 5.130 4.818 0.312 RESID 90 (C): C 172.600 172.600 173.978 -1.378 RESID 90 (C): CA 58.800 58.800 57.932 0.868 RESID 90 (C): CB 30.500 30.500 31.712 -1.212 RESID 90 (C): H 9.210 9.210 8.283 0.927 RESID 91 (D): N 119.900 119.900 121.961 -2.061 RESID 91 (D): HA 4.520 4.520 4.743 -0.223 RESID 91 (D): C 175.900 175.900 178.227 -2.327 RESID 91 (D): CA 54.600 54.600 54.620 -0.020 RESID 91 (D): CB 43.000 43.000 42.792 0.208 RESID 91 (D): H 8.410 8.410 8.712 -0.302 RESID 92 (I): N 118.600 118.600 122.762 -4.162 RESID 92 (I): HA 3.480 3.480 3.858 -0.378 RESID 92 (I): C 177.900 177.900 177.030 0.870 RESID 92 (I): CA 65.500 65.500 63.767 1.733 RESID 92 (I): CB 38.800 38.800 37.671 1.129 RESID 92 (I): H 8.300 8.300 8.464 -0.164 RESID 93 (K): N 116.400 116.400 118.996 -2.596 RESID 93 (K): HA 4.110 4.110 3.942 0.168 RESID 93 (K): C 177.500 177.500 177.886 -0.386 RESID 93 (K): CA 58.800 58.800 58.767 0.033 RESID 93 (K): CB 30.800 30.800 31.900 -1.100 RESID 93 (K): H 8.560 8.560 7.774 0.786 RESID 94 (H): N 115.700 115.700 116.016 -0.316 RESID 94 (H): HA 4.780 4.780 4.686 0.094 RESID 94 (H): C 178.400 178.400 176.854 1.546 RESID 94 (H): CA 57.800 57.800 58.215 -0.415 RESID 94 (H): CB 33.600 33.600 31.821 1.779 RESID 94 (H): H 7.880 7.880 7.843 0.037 RESID 95 (V): N 108.600 108.600 116.447 -7.847 RESID 95 (V): HA 4.800 4.800 4.375 0.425 RESID 95 (V): C 177.100 177.100 177.260 -0.160 RESID 95 (V): CA 61.100 61.100 62.507 -1.407 RESID 95 (V): CB 32.800 32.800 31.412 1.388 RESID 95 (V): H 8.160 8.160 7.653 0.507 RESID 96 (V): N 125.000 125.000 122.448 2.552 RESID 96 (V): HA 3.990 3.990 3.864 0.126 RESID 96 (V): C 177.500 177.500 176.313 1.187 RESID 96 (V): CA 65.800 65.800 65.771 0.029 RESID 96 (V): CB 32.200 32.200 32.042 0.158 RESID 96 (V): H 7.440 7.440 7.650 -0.210 RESID 97 (L): N 116.800 116.800 113.709 3.091 RESID 97 (L): HA 4.530 4.530 4.577 -0.047 RESID 97 (L): C 177.300 177.300 177.331 -0.031 RESID 97 (L): CA 54.600 54.600 54.122 0.478 RESID 97 (L): CB 42.000 42.000 41.273 0.728 RESID 97 (L): H 8.590 8.590 7.959 0.631 RESID 98 (Y): N 119.500 119.500 123.665 -4.165 RESID 98 (Y): HA 3.860 3.860 4.307 -0.447 RESID 98 (Y): C 172.100 172.100 174.339 -2.239 RESID 98 (Y): CA 64.900 64.900 63.019 1.881 RESID 98 (Y): CB 36.900 36.900 35.819 1.081 RESID 98 (Y): H 8.180 8.180 7.672 0.508 RESID 99 (P): HA 4.000 4.000 4.052 -0.052 RESID 99 (P): C 176.800 176.800 177.044 -0.244 RESID 99 (P): CA 67.400 67.400 65.106 2.294 RESID 99 (P): CB 31.100 31.100 30.606 0.494 RESID 100 (L): N 114.900 114.900 116.443 -1.543 RESID 100 (L): HA 3.930 3.930 4.145 -0.215 RESID 100 (L): C 179.800 179.800 178.160 1.640 RESID 100 (L): CA 58.000 58.000 57.121 0.879 RESID 100 (L): CB 42.200 42.200 41.823 0.377 RESID 100 (L): H 6.990 6.990 7.065 -0.075 RESID 101 (V): N 120.400 120.400 118.442 1.958 RESID 101 (V): HA 3.420 3.420 3.849 -0.429 RESID 101 (V): C 178.200 178.200 177.622 0.578 RESID 101 (V): CA 65.800 65.800 64.635 1.165 RESID 101 (V): CB 31.900 31.900 31.583 0.317 RESID 101 (V): H 7.650 7.650 7.607 0.043 RESID 102 (A): N 123.400 123.400 122.731 0.669 RESID 102 (A): HA 3.690 3.690 3.802 -0.112 RESID 102 (A): C 179.600 179.600 178.580 1.020 RESID 102 (A): CA 55.000 55.000 55.181 -0.181 RESID 102 (A): CB 18.100 18.100 18.095 0.005 RESID 102 (A): H 9.090 9.090 7.848 1.242 RESID 103 (K): N 117.600 117.600 114.580 3.020 RESID 103 (K): HA 3.460 3.460 4.225 -0.765 RESID 103 (K): C 178.300 178.300 176.818 1.482 RESID 103 (K): CA 60.700 60.700 56.879 3.821 RESID 103 (K): CB 32.200 32.200 31.510 0.690 RESID 103 (K): H 7.570 7.570 8.419 -0.849 RESID 104 (S): N 113.800 113.800 112.807 0.993 RESID 104 (S): HA 4.350 4.350 4.567 -0.217 RESID 104 (S): C 176.600 176.600 175.148 1.452 RESID 104 (S): CA 61.500 61.500 59.407 2.093 RESID 104 (S): CB 63.000 63.000 64.559 -1.559 RESID 104 (S): H 7.170 7.170 7.794 -0.624 RESID 105 (L): N 121.800 121.800 122.224 -0.424 RESID 105 (L): HA 4.200 4.200 4.116 0.084 RESID 105 (L): C 179.700 179.700 177.631 2.069 RESID 105 (L): CA 57.400 57.400 57.773 -0.373 RESID 105 (L): CB 41.200 41.200 41.566 -0.366 RESID 105 (L): H 8.010 8.010 8.184 -0.174 RESID 106 (R): N 118.200 118.200 119.231 -1.031 RESID 106 (R): HA 4.090 4.090 4.216 -0.126 RESID 106 (R): C 177.500 177.500 176.550 0.950 RESID 106 (R): CA 58.800 58.800 57.989 0.811 RESID 106 (R): CB 31.100 31.100 31.283 -0.183 RESID 106 (R): H 8.140 8.140 7.626 0.514 RESID 107 (N): N 117.900 117.900 116.302 1.598 RESID 107 (N): HA 4.690 4.690 4.653 0.037 RESID 107 (N): C 176.200 176.200 177.876 -1.676 RESID 107 (N): CA 54.200 54.200 55.584 -1.384 RESID 107 (N): CB 38.400 38.400 38.593 -0.193 RESID 107 (N): H 7.780 7.780 8.486 -0.706 RESID 108 (I): N 120.800 120.800 121.589 -0.789 RESID 108 (I): HA 4.100 4.100 3.894 0.206 RESID 108 (I): C 176.800 176.800 177.938 -1.138 RESID 108 (I): CA 62.700 62.700 62.826 -0.126 RESID 108 (I): CB 38.500 38.500 36.506 1.994 RESID 108 (I): H 8.040 8.040 7.464 0.576 RESID 109 (A): N 125.800 125.800 120.826 4.974 RESID 109 (A): HA 4.370 4.370 4.173 0.197 RESID 109 (A): C 177.900 177.900 179.292 -1.392 RESID 109 (A): CA 53.100 53.100 53.634 -0.534 RESID 109 (A): CB 19.200 19.200 17.830 1.370 RESID 109 (A): H 8.110 8.110 7.646 0.464 RESID 110 (V): N 116.500 116.500 119.563 -3.063 RESID 110 (V): HA 4.240 4.240 3.827 0.413 RESID 110 (V): C 176.700 176.700 176.651 0.049 RESID 110 (V): CA 62.300 62.300 64.540 -2.240 RESID 110 (V): CB 32.500 32.500 32.461 0.039 RESID 110 (V): H 7.900 7.900 7.294 0.606 RESID 111 (G): N 111.700 111.700 106.018 5.682 RESID 111 (G): C 174.000 174.000 173.297 0.703 RESID 111 (G): CA 45.500 45.500 45.159 0.341 RESID 111 (G): H 8.300 8.300 7.432 0.868 RESID 112 (K): N 120.400 120.400 119.957 0.443 RESID 112 (K): HA 4.350 4.350 3.927 0.423 RESID 112 (K): C 176.000 176.000 175.466 0.534 RESID 112 (K): CA 55.800 55.800 56.782 -0.982 RESID 112 (K): CB 33.500 33.500 32.611 0.889 RESID 112 (K): H 8.140 8.140 8.300 -0.160 RESID 113 (D): N 123.200 123.200 120.462 2.738 RESID 113 (D): HA 4.840 4.840 4.454 0.386 RESID 113 (D): C 175.500 175.500 176.403 -0.903 RESID 113 (D): CA 52.300 52.300 54.756 -2.456 RESID 113 (D): CB 41.600 41.600 40.514 1.087 RESID 113 (D): H 8.490 8.490 8.536 -0.046 RESID 114 (P): HA 4.410 4.410 4.375 0.035 RESID 114 (P): C 177.400 177.400 177.349 0.051 RESID 114 (P): CA 64.000 64.000 64.826 -0.826 RESID 114 (P): CB 32.200 32.200 32.006 0.194 RESID 115 (L): N 119.800 119.800 118.563 1.237 RESID 115 (L): HA 4.290 4.290 4.388 -0.098 RESID 115 (L): C 177.700 177.700 177.489 0.211 RESID 115 (L): CA 55.000 55.000 55.598 -0.598 RESID 115 (L): CB 41.500 41.500 41.516 -0.015 RESID 115 (L): H 8.420 8.420 7.954 0.466 RESID 116 (E): N 121.000 121.000 120.491 0.509 RESID 116 (E): HA 4.120 4.120 4.078 0.042 RESID 116 (E): C 177.400 177.400 176.319 1.081 RESID 116 (E): CA 57.700 57.700 56.711 0.989 RESID 116 (E): CB 30.000 30.000 29.235 0.765 RESID 116 (E): H 7.960 7.960 8.601 -0.641 RESID 117 (G): N 110.400 110.400 108.377 2.023 RESID 117 (G): C 174.500 174.500 173.536 0.964 RESID 117 (G): CA 45.600 45.600 45.410 0.190 RESID 117 (G): H 8.530 8.530 8.208 0.322 RESID 118 (Q): N 119.200 119.200 117.987 1.213 RESID 118 (Q): HA 4.350 4.350 4.259 0.091 RESID 118 (Q): CA 56.000 56.000 55.252 0.748 RESID 118 (Q): CB 29.500 29.500 28.784 0.716 RESID 118 (Q): H 8.110 8.110 8.220 -0.110 RESID 120 (H): HA 4.490 4.490 4.368 0.122 RESID 120 (H): CA 59.000 59.000 55.553 3.447 RESID 120 (H): CB 28.200 28.200 28.970 -0.770 RESID 121 (C): C 177.700 177.700 173.411 4.289 RESID 122 (C): N 120.900 120.900 126.378 -5.478 RESID 122 (C): HA 4.700 4.700 4.735 -0.035 RESID 122 (C): CA 52.200 52.200 58.032 -5.832 RESID 122 (C): CB 42.600 42.600 27.458 15.142 RESID 122 (C): H 8.020 8.020 8.565 -0.545 RESID 123 (G): C 174.200 174.200 173.612 0.588 RESID 123 (G): CA 45.400 45.400 45.493 -0.093 RESID 124 (V): N 119.700 119.700 119.507 0.193 RESID 124 (V): HA 4.070 4.070 4.163 -0.093 RESID 124 (V): C 176.300 176.300 175.122 1.178 RESID 124 (V): CA 62.800 62.800 61.528 1.272 RESID 124 (V): CB 32.600 32.600 33.737 -1.137 RESID 124 (V): H 8.040 8.040 7.574 0.466 RESID 125 (A): N 126.900 126.900 129.493 -2.593 RESID 125 (A): HA 4.240 4.240 4.079 0.161 RESID 125 (A): C 177.800 177.800 176.939 0.861 RESID 125 (A): CA 53.000 53.000 52.440 0.560 RESID 125 (A): CB 19.000 19.000 18.780 0.220 RESID 125 (A): H 8.420 8.420 8.395 0.025 RESID 126 (Q): N 118.900 118.900 119.748 -0.848 RESID 126 (Q): HA 4.270 4.270 3.926 0.344 RESID 126 (Q): CA 56.200 56.200 56.984 -0.784 RESID 126 (Q): CB 29.400 29.400 26.548 2.852 RESID 126 (Q): H 8.220 8.220 8.751 -0.531 RESID 128 (R): HA 4.290 4.290 4.566 -0.276 RESID 128 (R): C 176.300 176.300 174.490 1.810 RESID 128 (R): CA 56.500 56.500 55.802 0.698 RESID 128 (R): CB 31.100 31.100 31.875 -0.775 RESID 129 (E): N 121.400 121.400 123.628 -2.228 RESID 129 (E): HA 4.200 4.200 4.500 -0.300 RESID 129 (E): CA 56.900 56.900 56.418 0.482 RESID 129 (E): CB 30.300 30.300 29.478 0.822 RESID 129 (E): H 8.450 8.450 8.668 -0.218 RESID 130 (H): HA 4.620 4.620 4.726 -0.106 RESID 130 (H): CA 56.400 56.400 56.676 -0.276 RESID 130 (H): CB 31.200 31.200 30.262 0.938 RESID 131 (S): HA 4.610 4.610 4.244 0.366 RESID 131 (S): CA 58.300 58.300 58.390 -0.090 RESID 131 (S): CB 61.900 61.900 63.326 -1.426 RESID 132 (S): HA 4.520 4.520 4.325 0.195 RESID 132 (S): C 175.400 175.400 174.715 0.685 RESID 132 (S): CA 58.200 58.200 59.962 -1.762 RESID 132 (S): CB 63.900 63.900 63.582 0.318 RESID 133 (L): N 126.800 126.800 119.407 7.393 RESID 133 (L): HA 4.350 4.350 4.477 -0.127 RESID 133 (L): C 178.000 178.000 175.598 2.402 RESID 133 (L): CA 55.600 55.600 54.491 1.109 RESID 133 (L): CB 42.500 42.500 43.217 -0.717 RESID 133 (L): H 9.620 9.620 7.426 2.194 RESID 134 (G): N 108.200 108.200 107.577 0.623 RESID 134 (G): C 173.200 173.200 173.548 -0.348 RESID 134 (G): CA 45.200 45.200 45.049 0.151 RESID 134 (G): H 8.670 8.670 7.916 0.754 RESID 135 (H): N 117.400 117.400 116.028 1.372 RESID 135 (H): HA 4.800 4.800 4.274 0.526 RESID 135 (H): CA 54.800 54.800 56.564 -1.764 RESID 135 (H): CB 33.400 33.400 28.998 4.402 RESID 135 (H): H 7.460 7.460 7.916 -0.456 RESID 136 (A): HA 4.220 4.220 4.549 -0.329 RESID 136 (A): C 179.700 179.700 176.759 2.941 RESID 136 (A): CA 55.600 55.600 52.364 3.236 RESID 136 (A): CB 18.500 18.500 20.271 -1.771 RESID 137 (D): N 117.900 117.900 119.151 -1.251 RESID 137 (D): HA 4.380 4.380 4.679 -0.299 RESID 137 (D): C 179.100 179.100 177.410 1.690 RESID 137 (D): CA 56.000 56.000 56.230 -0.230 RESID 137 (D): CB 38.000 38.000 42.339 -4.339 RESID 137 (D): H 9.040 9.040 8.458 0.582 RESID 138 (L): N 123.000 123.000 116.306 6.694 RESID 138 (L): HA 4.200 4.200 4.359 -0.159 RESID 138 (L): C 178.800 178.800 178.097 0.703 RESID 138 (L): CA 57.000 57.000 57.065 -0.064 RESID 138 (L): CB 41.300 41.300 41.767 -0.467 RESID 138 (L): H 7.980 7.980 8.075 -0.095 RESID 139 (D): N 120.800 120.800 120.139 0.661 RESID 139 (D): HA 4.480 4.480 4.546 -0.066 RESID 139 (D): C 179.200 179.200 177.237 1.963 RESID 139 (D): CA 57.700 57.700 56.014 1.686 RESID 139 (D): CB 39.800 39.800 40.871 -1.071 RESID 139 (D): H 8.560 8.560 8.167 0.393 RESID 140 (A): N 122.100 122.100 121.171 0.929 RESID 140 (A): HA 4.190 4.190 4.116 0.074 RESID 140 (A): C 180.500 180.500 179.405 1.095 RESID 140 (A): CA 55.200 55.200 54.717 0.483 RESID 140 (A): CB 17.900 17.900 18.456 -0.556 RESID 140 (A): H 7.930 7.930 8.151 -0.221 RESID 141 (L): N 119.100 119.100 115.527 3.573 RESID 141 (L): HA 4.180 4.180 4.300 -0.120 RESID 141 (L): C 178.400 178.400 178.363 0.037 RESID 141 (L): CA 56.900 56.900 56.758 0.143 RESID 141 (L): CB 42.200 42.200 41.549 0.651 RESID 141 (L): H 7.390 7.390 7.753 -0.363 RESID 142 (Q): N 117.100 117.100 115.570 1.530 RESID 142 (Q): HA 4.110 4.110 4.021 0.089 RESID 142 (Q): C 177.900 177.900 177.839 0.061 RESID 142 (Q): CA 58.600 58.600 57.938 0.662 RESID 142 (Q): CB 28.800 28.800 28.804 -0.004 RESID 142 (Q): H 8.040 8.040 8.333 -0.293 RESID 143 (Q): N 115.000 115.000 116.497 -1.497 RESID 143 (Q): HA 4.150 4.150 4.310 -0.160 RESID 143 (Q): C 176.100 176.100 175.900 0.200 RESID 143 (Q): CA 57.200 57.200 56.448 0.752 RESID 143 (Q): CB 29.400 29.400 29.872 -0.472 RESID 143 (Q): H 7.480 7.480 8.249 -0.769 RESID 144 (N): N 116.000 116.000 116.831 -0.831 RESID 144 (N): HA 5.110 5.110 5.120 -0.010 RESID 144 (N): C 169.800 169.800 172.842 -3.042 RESID 144 (N): CA 51.100 51.100 50.907 0.193 RESID 144 (N): CB 39.700 39.700 40.200 -0.500 RESID 144 (N): H 7.690 7.690 8.029 -0.339 RESID 145 (P): HA 4.580 4.580 4.745 -0.165 RESID 145 (P): C 176.200 176.200 175.792 0.408 RESID 145 (P): CA 64.200 64.200 63.012 1.188 RESID 145 (P): CB 32.700 32.700 32.690 0.010 RESID 146 (Q): N 118.600 118.600 120.537 -1.937 RESID 146 (Q): HA 4.810 4.810 4.724 0.086 RESID 146 (Q): CA 53.000 53.000 52.465 0.535 RESID 146 (Q): CB 32.200 32.200 30.390 1.810 RESID 146 (Q): H 8.190 8.190 8.254 -0.064 RESID 147 (P): HA 4.410 4.410 4.666 -0.256 RESID 147 (P): C 176.200 176.200 175.814 0.386 RESID 147 (P): CA 63.700 63.700 63.028 0.672 RESID 147 (P): CB 32.300 32.300 32.496 -0.196 RESID 148 (L): N 118.100 118.100 123.617 -5.517 RESID 148 (L): HA 4.850 4.850 4.523 0.327 RESID 148 (L): C 175.000 175.000 176.747 -1.747 RESID 148 (L): CA 52.500 52.500 53.335 -0.835 RESID 148 (L): CB 46.900 46.900 44.039 2.861 RESID 148 (L): H 7.210 7.210 8.139 -0.929 RESID 149 (I): N 119.200 119.200 120.472 -1.272 RESID 149 (I): HA 4.860 4.860 4.380 0.480 RESID 149 (I): C 175.500 175.500 174.873 0.627 RESID 149 (I): CA 59.500 59.500 59.718 -0.218 RESID 149 (I): CB 40.300 40.300 37.073 3.227 RESID 149 (I): H 8.430 8.430 8.481 -0.051 RESID 150 (F): N 122.900 122.900 127.276 -4.376 RESID 150 (F): HA 5.790 5.790 4.648 1.142 RESID 150 (F): C 174.900 174.900 174.693 0.207 RESID 150 (F): CA 56.100 56.100 56.186 -0.086 RESID 150 (F): CB 40.700 40.700 38.563 2.137 RESID 150 (F): H 8.870 8.870 8.856 0.014 RESID 151 (H): N 130.500 130.500 125.991 4.509 RESID 151 (H): HA 5.060 5.060 4.585 0.475 RESID 151 (H): C 174.500 174.500 174.237 0.263 RESID 151 (H): CA 56.500 56.500 55.119 1.381 RESID 151 (H): CB 32.900 32.900 30.082 2.818 RESID 151 (H): H 10.150 10.150 8.518 1.632 RESID 152 (M): N 125.100 125.100 126.640 -1.540 RESID 152 (M): HA 5.430 5.430 5.191 0.239 RESID 152 (M): C 174.000 174.000 174.495 -0.495 RESID 152 (M): CA 53.600 53.600 54.546 -0.946 RESID 152 (M): CB 37.400 37.400 36.161 1.239 RESID 152 (M): H 9.170 9.170 8.067 1.103 RESID 153 (E): N 122.400 122.400 123.113 -0.713 RESID 153 (E): HA 5.060 5.060 4.809 0.251 RESID 153 (E): C 175.200 175.200 175.079 0.121 RESID 153 (E): CA 53.900 53.900 55.330 -1.430 RESID 153 (E): CB 31.600 31.600 32.652 -1.052 RESID 153 (E): H 9.000 9.000 8.764 0.236 RESID 154 (M): N 125.100 125.100 127.585 -2.485 RESID 154 (M): HA 4.810 4.810 4.486 0.324 RESID 154 (M): C 175.900 175.900 174.933 0.967 RESID 154 (M): CA 55.000 55.000 55.758 -0.758 RESID 154 (M): CB 30.300 30.300 33.226 -2.926 RESID 154 (M): H 8.810 8.810 8.627 0.183 RESID 155 (L): N 132.100 132.100 123.940 8.160 RESID 155 (L): HA 4.530 4.530 4.779 -0.248 RESID 155 (L): C 177.700 177.700 177.311 0.389 RESID 155 (L): CA 56.800 56.800 54.995 1.805 RESID 155 (L): CB 42.100 42.100 42.779 -0.679 RESID 155 (L): H 9.290 9.290 8.132 1.158 RESID 156 (K): N 116.500 116.500 118.600 -2.100 RESID 156 (K): HA 4.670 4.670 4.857 -0.187 RESID 156 (K): C 173.200 173.200 174.342 -1.142 RESID 156 (K): CA 56.000 56.000 55.621 0.379 RESID 156 (K): CB 36.300 36.300 36.809 -0.508 RESID 156 (K): H 7.920 7.920 7.689 0.231 RESID 157 (V): N 124.800 124.800 121.653 3.147 RESID 157 (V): HA 4.700 4.700 4.850 -0.150 RESID 157 (V): C 175.500 175.500 174.408 1.092 RESID 157 (V): CA 62.500 62.500 60.984 1.516 RESID 157 (V): CB 33.600 33.600 35.250 -1.650 RESID 157 (V): H 9.230 9.230 8.259 0.971 RESID 158 (E): N 126.300 126.300 128.156 -1.856 RESID 158 (E): HA 4.760 4.760 4.702 0.058 RESID 158 (E): C 175.000 175.000 174.919 0.081 RESID 158 (E): CA 54.600 54.600 54.564 0.036 RESID 158 (E): CB 34.000 34.000 34.222 -0.222 RESID 158 (E): H 9.050 9.050 8.829 0.221 RESID 159 (S): N 120.600 120.600 117.922 2.678 RESID 159 (S): HA 4.430 4.430 4.948 -0.518 RESID 159 (S): C 171.900 171.900 172.777 -0.877 RESID 159 (S): CA 58.400 58.400 56.092 2.308 RESID 159 (S): CB 61.900 61.900 63.734 -1.834 RESID 159 (S): H 8.840 8.840 8.637 0.203 RESID 160 (P): HA 4.290 4.290 3.907 0.383 RESID 160 (P): C 177.400 177.400 177.249 0.151 RESID 160 (P): CA 64.200 64.200 63.498 0.702 RESID 160 (P): CB 31.700 31.700 31.387 0.313 RESID 161 (G): N 110.400 110.400 113.891 -3.491 RESID 161 (G): C 175.600 175.600 175.062 0.538 RESID 161 (G): CA 45.400 45.400 45.247 0.153 RESID 161 (G): H 8.440 8.440 8.147 0.293 RESID 162 (T): N 108.200 108.200 118.288 -10.088 RESID 162 (T): HA 4.470 4.470 4.363 0.107 RESID 162 (T): C 173.400 173.400 174.956 -1.556 RESID 162 (T): CA 62.400 62.400 62.780 -0.380 RESID 162 (T): CB 70.300 70.300 69.792 0.508 RESID 162 (T): H 7.600 7.600 7.892 -0.292 RESID 163 (Y): N 117.900 117.900 121.913 -4.013 RESID 163 (Y): HA 4.940 4.940 4.658 0.282 RESID 163 (Y): C 174.300 174.300 175.323 -1.023 RESID 163 (Y): CA 54.700 54.700 56.781 -2.081 RESID 163 (Y): CB 40.300 40.300 38.803 1.497 RESID 163 (Y): H 7.070 7.070 7.505 -0.435 RESID 164 (Q): N 121.900 121.900 120.900 1.000 RESID 164 (Q): HA 4.260 4.260 4.157 0.103 RESID 164 (Q): C 175.500 175.500 174.140 1.360 RESID 164 (Q): CA 55.700 55.700 56.468 -0.768 RESID 164 (Q): CB 29.500 29.500 29.029 0.471 RESID 164 (Q): H 8.720 8.720 8.534 0.186 RESID 165 (Q): N 125.000 125.000 123.276 1.724 RESID 165 (Q): HA 4.390 4.390 4.538 -0.148 RESID 165 (Q): C 174.600 174.600 175.703 -1.103 RESID 165 (Q): CA 55.900 55.900 55.498 0.402 RESID 165 (Q): CB 30.200 30.200 29.406 0.794 RESID 165 (Q): H 8.640 8.640 8.608 0.032 N HA C CA CB H RESID 3 (D): ----- 0.098 -0.964 -0.015 -1.047 ----- RESID 4 (I): -1.026 -0.048 -0.880 0.171 0.221 0.041 RESID 5 (I): -0.078 0.157 1.687 0.705 -0.200 0.034 RESID 6 (A): 3.327 0.102 0.555 0.107 0.282 0.231 RESID 7 (R): 1.256 -0.044 2.154 0.774 0.117 0.570 RESID 8 (L): 1.401 -0.180 0.206 1.361 -1.250 0.221 RESID 9 (R): 0.659 -0.167 2.722 1.109 0.240 0.127 RESID 10 (E): 1.317 -0.154 0.039 1.406 0.645 -0.074 RESID 11 (D): -1.465 0.590 0.450 -0.505 1.945 0.015 RESID 12 (G): 0.163 ----- -0.840 1.902 ----- 0.201 RESID 13 (I): -0.287 0.856 1.049 -0.418 2.430 0.437 RESID 14 (Q): 4.540 0.048 1.277 -0.583 -2.540 1.124 RESID 15 (K): 3.166 1.666 -0.816 0.816 2.002 0.511 RESID 16 (R): 3.712 0.106 0.815 -0.491 0.447 0.470 RESID 17 (V): 1.447 -0.497 0.037 3.265 -1.801 0.659 RESID 18 (I): 2.760 -0.087 -0.656 -1.537 -0.514 0.165 RESID 19 (Q): 1.656 0.011 -0.290 0.275 3.245 0.542 RESID 20 (E): 1.069 -0.135 0.995 0.277 -0.086 -0.043 RESID 21 (G): -3.662 ----- -2.260 -1.299 ----- 1.400 RESID 22 (R): -4.150 0.086 0.774 -0.837 0.343 0.670 RESID 23 (G): -3.400 ----- 0.796 0.763 ----- 0.186 RESID 24 (E): -0.916 -0.097 0.893 -0.760 0.187 -0.068 RESID 25 (L): 0.169 -0.428 -0.741 1.745 0.553 0.375 RESID 26 (P): ----- -0.361 -2.934 0.465 -1.494 ----- RESID 27 (D): -0.169 0.023 0.179 -2.542 -1.021 0.020 RESID 28 (F): 4.334 -0.155 1.220 1.287 1.424 0.510 RESID 29 (Q): 0.459 -0.146 1.703 0.075 0.444 0.412 RESID 30 (D): -0.419 -0.395 1.188 1.192 0.283 -0.029 RESID 31 (G): 3.583 ----- 2.732 -0.100 ----- 1.002 RESID 32 (T): 5.415 -0.107 0.010 3.388 -2.852 0.870 RESID 33 (K): 0.023 0.710 0.431 0.496 1.934 1.106 RESID 34 (A): 2.936 0.537 -0.653 -0.201 0.665 0.949 RESID 35 (T): -2.491 0.429 0.207 -0.075 0.254 0.658 RESID 36 (F): -1.038 0.425 0.251 -0.469 0.581 0.894 RESID 37 (H): 0.722 0.196 0.312 -1.195 1.700 -0.078 RESID 38 (Y): 1.045 1.031 0.650 -0.624 2.474 -0.041 RESID 39 (R): -3.878 0.689 0.170 0.022 1.356 0.972 RESID 40 (T): 4.155 0.470 -0.195 0.520 1.139 1.235 RESID 41 (L): 5.941 0.091 1.724 0.637 -1.107 1.358 RESID 42 (H): -0.181 -0.287 -0.115 -0.243 0.746 -0.469 RESID 43 (S): -5.869 0.129 -0.571 -3.469 -0.076 -0.201 RESID 44 (D): 3.461 -0.246 -0.478 -1.465 -0.188 -0.687 RESID 45 (D): -1.978 -0.108 0.274 -0.457 -0.433 -0.604 RESID 46 (E): -0.241 -0.222 0.077 1.237 -0.422 -0.150 RESID 47 (G): 1.785 ----- 0.055 1.145 ----- -0.567 RESID 48 (T): 3.568 -0.488 0.501 3.542 -1.987 1.113 RESID 49 (V): -1.289 0.064 0.785 0.893 0.415 0.041 RESID 50 (L): 2.061 -0.202 -0.875 0.927 1.291 0.822 RESID 51 (D): -5.872 0.249 0.675 0.923 3.821 -0.564 RESID 52 (D): 0.823 0.551 2.386 -0.035 -0.484 0.260 RESID 53 (S): 5.189 -0.243 0.934 3.426 -4.417 0.686 RESID 54 (R): 1.552 -0.218 1.390 1.974 0.856 0.517 RESID 55 (A): -0.259 0.033 0.193 0.146 -0.082 -0.795 RESID 56 (R): -2.804 0.173 0.015 0.155 0.094 -0.419 RESID 57 (G): 0.570 ----- -0.596 1.004 ----- -0.047 RESID 58 (K): -0.705 -0.146 -1.303 0.938 1.006 -0.223 RESID 59 (P): ----- -0.349 -0.463 0.710 -1.186 ----- RESID 60 (M): 2.430 -0.341 -1.923 -0.357 -1.513 0.180 RESID 61 (E): 0.304 0.672 0.047 -1.950 1.177 -0.795 RESID 62 (L): -2.445 0.093 -0.424 0.926 2.143 0.518 RESID 63 (I): 0.339 0.425 0.310 0.044 -1.531 0.367 RESID 64 (I): 2.362 -0.400 1.564 0.567 -0.782 0.751 RESID 65 (G): 0.482 ----- 1.611 -0.742 ----- 0.398 RESID 66 (K): 1.252 0.130 -0.018 -2.106 -1.872 -0.364 RESID 67 (K): 0.283 -0.428 -0.423 -0.527 -4.391 1.010 RESID 68 (F): 2.038 -0.159 1.712 1.382 -0.393 0.337 RESID 69 (K): -1.374 -0.595 -2.373 1.064 -0.103 -1.138 RESID 70 (L): -5.963 0.086 ----- -1.727 -0.343 -2.186 RESID 71 (P): ----- -0.247 1.091 1.154 0.022 ----- RESID 72 (V): -2.898 0.213 -0.580 -1.977 -0.998 0.642 RESID 73 (W): 0.759 -0.024 -0.906 -0.793 -0.088 -0.209 RESID 74 (E): 0.292 -0.452 -1.797 1.603 -0.025 -0.926 RESID 75 (T): -1.896 -0.392 ----- -0.390 0.218 -0.059 RESID 76 (I): -8.419 ----- ----- ----- ----- -0.195 RESID 77 (V): 8.256 -0.710 -1.445 2.760 -0.214 0.330 RESID 78 (C): -10.495 -0.922 -2.947 -1.581 -1.324 -1.376 RESID 79 (T): -4.549 0.333 0.037 -2.059 1.997 -0.937 RESID 80 (M): 1.537 -0.081 -1.601 1.476 0.942 0.393 RESID 81 (R): -4.761 -0.305 1.632 1.425 1.123 -1.096 RESID 82 (E): -1.278 -0.647 -0.510 2.058 0.749 -0.237 RESID 83 (G): -0.631 ----- -0.174 0.547 ----- -0.276 RESID 84 (E): 1.722 -0.653 0.446 0.878 1.895 -0.117 RESID 85 (I): -2.573 0.484 1.668 0.171 0.183 0.308 RESID 86 (A): -1.131 0.088 -0.916 0.150 1.403 0.473 RESID 87 (Q): -7.700 0.717 0.738 -0.521 0.233 0.656 RESID 88 (F): 0.413 0.314 1.148 -1.056 1.252 1.260 RESID 89 (L): 12.854 -0.788 -0.024 1.528 -0.878 0.384 RESID 90 (C): 8.334 0.312 -1.378 0.868 -1.212 0.927 RESID 91 (D): -2.061 -0.223 -2.327 -0.020 0.208 -0.302 RESID 92 (I): -4.162 -0.378 0.870 1.733 1.129 -0.164 RESID 93 (K): -2.596 0.168 -0.386 0.033 -1.100 0.786 RESID 94 (H): -0.316 0.094 1.546 -0.415 1.779 0.037 RESID 95 (V): -7.847 0.425 -0.160 -1.407 1.388 0.507 RESID 96 (V): 2.552 0.126 1.187 0.029 0.158 -0.210 RESID 97 (L): 3.091 -0.047 -0.031 0.478 0.728 0.631 RESID 98 (Y): -4.165 -0.447 -2.239 1.881 1.081 0.508 RESID 99 (P): ----- -0.052 -0.244 2.294 0.494 ----- RESID 100 (L): -1.543 -0.215 1.640 0.879 0.377 -0.075 RESID 101 (V): 1.958 -0.429 0.578 1.165 0.317 0.043 RESID 102 (A): 0.669 -0.112 1.020 -0.181 0.005 1.242 RESID 103 (K): 3.020 -0.765 1.482 3.821 0.690 -0.849 RESID 104 (S): 0.993 -0.217 1.452 2.093 -1.559 -0.624 RESID 105 (L): -0.424 0.084 2.069 -0.373 -0.366 -0.174 RESID 106 (R): -1.031 -0.126 0.950 0.811 -0.183 0.514 RESID 107 (N): 1.598 0.037 -1.676 -1.384 -0.193 -0.706 RESID 108 (I): -0.789 0.206 -1.138 -0.126 1.994 0.576 RESID 109 (A): 4.974 0.197 -1.392 -0.534 1.370 0.464 RESID 110 (V): -3.063 0.413 0.049 -2.240 0.039 0.606 RESID 111 (G): 5.682 ----- 0.703 0.341 ----- 0.868 RESID 112 (K): 0.443 0.423 0.534 -0.982 0.889 -0.160 RESID 113 (D): 2.738 0.386 -0.903 -2.456 1.087 -0.046 RESID 114 (P): ----- 0.035 0.051 -0.826 0.194 ----- RESID 115 (L): 1.237 -0.098 0.211 -0.598 -0.015 0.466 RESID 116 (E): 0.509 0.042 1.081 0.989 0.765 -0.641 RESID 117 (G): 2.023 ----- 0.964 0.190 ----- 0.322 RESID 118 (Q): 1.213 0.091 ----- 0.748 0.716 -0.110 RESID 120 (H): ----- 0.122 ----- 3.447 -0.770 ----- RESID 121 (C): ----- ----- 4.289 ----- ----- ----- RESID 122 (C): -5.478 -0.035 ----- -5.832 15.142 -0.545 RESID 123 (G): ----- ----- 0.588 -0.093 ----- ----- RESID 124 (V): 0.193 -0.093 1.178 1.272 -1.137 0.466 RESID 125 (A): -2.593 0.161 0.861 0.560 0.220 0.025 RESID 126 (Q): -0.848 0.344 ----- -0.784 2.852 -0.531 RESID 128 (R): ----- -0.276 1.810 0.698 -0.775 ----- RESID 129 (E): -2.228 -0.300 ----- 0.482 0.822 -0.218 RESID 130 (H): ----- -0.106 ----- -0.276 0.938 ----- RESID 131 (S): ----- 0.366 ----- -0.090 -1.426 ----- RESID 132 (S): ----- 0.195 0.685 -1.762 0.318 ----- RESID 133 (L): 7.393 -0.127 2.402 1.109 -0.717 2.194 RESID 134 (G): 0.623 ----- -0.348 0.151 ----- 0.754 RESID 135 (H): 1.372 0.526 ----- -1.764 4.402 -0.456 RESID 136 (A): ----- -0.329 2.941 3.236 -1.771 ----- RESID 137 (D): -1.251 -0.299 1.690 -0.230 -4.339 0.582 RESID 138 (L): 6.694 -0.159 0.703 -0.064 -0.467 -0.095 RESID 139 (D): 0.661 -0.066 1.963 1.686 -1.071 0.393 RESID 140 (A): 0.929 0.074 1.095 0.483 -0.556 -0.221 RESID 141 (L): 3.573 -0.120 0.037 0.143 0.651 -0.363 RESID 142 (Q): 1.530 0.089 0.061 0.662 -0.004 -0.293 RESID 143 (Q): -1.497 -0.160 0.200 0.752 -0.472 -0.769 RESID 144 (N): -0.831 -0.010 -3.042 0.193 -0.500 -0.339 RESID 145 (P): ----- -0.165 0.408 1.188 0.010 ----- RESID 146 (Q): -1.937 0.086 ----- 0.535 1.810 -0.064 RESID 147 (P): ----- -0.256 0.386 0.672 -0.196 ----- RESID 148 (L): -5.517 0.327 -1.747 -0.835 2.861 -0.929 RESID 149 (I): -1.272 0.480 0.627 -0.218 3.227 -0.051 RESID 150 (F): -4.376 1.142 0.207 -0.086 2.137 0.014 RESID 151 (H): 4.509 0.475 0.263 1.381 2.818 1.632 RESID 152 (M): -1.540 0.239 -0.495 -0.946 1.239 1.103 RESID 153 (E): -0.713 0.251 0.121 -1.430 -1.052 0.236 RESID 154 (M): -2.485 0.324 0.967 -0.758 -2.926 0.183 RESID 155 (L): 8.160 -0.248 0.389 1.805 -0.679 1.158 RESID 156 (K): -2.100 -0.187 -1.142 0.379 -0.508 0.231 RESID 157 (V): 3.147 -0.150 1.092 1.516 -1.650 0.971 RESID 158 (E): -1.856 0.058 0.081 0.036 -0.222 0.221 RESID 159 (S): 2.678 -0.518 -0.877 2.308 -1.834 0.203 RESID 160 (P): ----- 0.383 0.151 0.702 0.313 ----- RESID 161 (G): -3.491 ----- 0.538 0.153 ----- 0.293 RESID 162 (T): -10.088 0.107 -1.556 -0.380 0.508 -0.292 RESID 163 (Y): -4.013 0.282 -1.023 -2.081 1.497 -0.435 RESID 164 (Q): 1.000 0.103 1.360 -0.768 0.471 0.186 RESID 165 (Q): 1.724 -0.148 -1.103 0.402 0.794 0.032 DATA CS_STAT_INFO N RMS: 3.526 ppm Count: 144 Average Difference: -0.100 +/- 3.536 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 173 Average Difference: -0.043 +/- 0.379 ppm DATA CS_STAT_INFO C RMS: 1.239 ppm Count: 149 Average Difference: -0.222 +/- 1.223 ppm DATA CS_STAT_INFO CA RMS: 1.390 ppm Count: 160 Average Difference: -0.244 +/- 1.372 ppm DATA CS_STAT_INFO CB RMS: 1.906 ppm Count: 147 Average Difference: -0.276 +/- 1.893 ppm DATA CS_STAT_INFO HN RMS: 0.658 ppm Count: 144 Average Difference: -0.168 +/- 0.639 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 3.970 3.970 4.474 -0.504 RESID 2 (A): CA 51.900 51.900 51.906 -0.006 RESID 2 (A): CB 20.300 20.300 18.952 1.348 RESID 3 (D): HA 4.730 4.730 4.883 -0.153 RESID 3 (D): C 176.300 176.300 176.484 -0.184 RESID 3 (D): CA 53.600 53.600 53.749 -0.149 RESID 3 (D): CB 41.500 41.500 43.959 -2.459 RESID 4 (I): N 123.600 123.600 122.400 1.200 RESID 4 (I): HA 3.840 3.840 3.897 -0.057 RESID 4 (I): C 176.900 176.900 177.398 -0.498 RESID 4 (I): CA 63.800 63.800 63.425 0.375 RESID 4 (I): CB 38.500 38.500 38.178 0.321 RESID 4 (I): H 8.430 8.430 8.595 -0.165 RESID 5 (I): N 120.000 120.000 121.378 -1.378 RESID 5 (I): HA 3.740 3.740 3.689 0.051 RESID 5 (I): C 179.400 179.400 178.162 1.238 RESID 5 (I): CA 64.200 64.200 64.112 0.088 RESID 5 (I): CB 35.800 35.800 36.139 -0.339 RESID 5 (I): H 7.840 7.840 7.874 -0.034 RESID 6 (A): N 124.500 124.500 120.571 3.929 RESID 6 (A): HA 4.100 4.100 4.160 -0.060 RESID 6 (A): C 180.000 180.000 179.539 0.461 RESID 6 (A): CA 55.100 55.100 54.912 0.188 RESID 6 (A): CB 18.500 18.500 17.934 0.566 RESID 6 (A): H 8.040 8.040 8.321 -0.281 RESID 7 (R): N 119.200 119.200 117.880 1.320 RESID 7 (R): HA 4.090 4.090 4.164 -0.074 RESID 7 (R): C 179.800 179.800 177.643 2.157 RESID 7 (R): CA 59.200 59.200 58.416 0.784 RESID 7 (R): CB 30.000 30.000 29.871 0.129 RESID 7 (R): H 8.080 8.080 7.477 0.603 RESID 8 (L): N 120.100 120.100 118.656 1.444 RESID 8 (L): HA 4.100 4.100 4.251 -0.151 RESID 8 (L): C 179.400 179.400 179.200 0.200 RESID 8 (L): CA 58.100 58.100 56.844 1.256 RESID 8 (L): CB 41.000 41.000 42.105 -1.105 RESID 8 (L): H 8.220 8.220 8.047 0.173 RESID 9 (R): N 120.700 120.700 119.636 1.064 RESID 9 (R): HA 4.010 4.010 4.189 -0.179 RESID 9 (R): C 180.800 180.800 178.221 2.579 RESID 9 (R): CA 59.800 59.800 58.721 1.079 RESID 9 (R): CB 29.800 29.800 29.573 0.227 RESID 9 (R): H 8.010 8.010 7.592 0.418 RESID 10 (E): N 119.700 119.700 118.342 1.358 RESID 10 (E): HA 4.150 4.150 4.305 -0.155 RESID 10 (E): C 176.900 176.900 176.926 -0.026 RESID 10 (E): CA 58.700 58.700 57.367 1.333 RESID 10 (E): CB 29.400 29.400 28.778 0.622 RESID 10 (E): H 7.970 7.970 8.030 -0.060 RESID 11 (D): N 117.800 117.800 119.246 -1.446 RESID 11 (D): HA 5.210 5.210 4.583 0.626 RESID 11 (D): C 177.000 177.000 176.740 0.260 RESID 11 (D): CA 53.300 53.300 54.085 -0.785 RESID 11 (D): CB 42.700 42.700 40.877 1.823 RESID 11 (D): H 7.630 7.630 7.649 -0.019 RESID 12 (G): N 107.600 107.600 107.228 0.372 RESID 12 (G): C 173.800 173.800 174.623 -0.823 RESID 12 (G): CA 47.600 47.600 45.637 1.963 RESID 12 (G): H 8.010 8.010 7.804 0.206 RESID 13 (I): N 120.200 120.200 120.244 -0.044 RESID 13 (I): HA 4.880 4.880 4.317 0.563 RESID 13 (I): C 175.000 175.000 174.646 0.354 RESID 13 (I): CA 60.400 60.400 60.692 -0.292 RESID 13 (I): CB 40.900 40.900 38.727 2.173 RESID 13 (I): H 8.000 8.000 7.726 0.274 RESID 14 (Q): N 126.100 126.100 119.652 6.448 RESID 14 (Q): HA 4.570 4.570 4.589 -0.019 RESID 14 (Q): C 174.900 174.900 174.572 0.328 RESID 14 (Q): CA 54.100 54.100 53.716 0.384 RESID 14 (Q): CB 29.700 29.700 32.425 -2.725 RESID 14 (Q): H 9.130 9.130 7.903 1.227 RESID 15 (K): N 127.900 127.900 122.076 5.824 RESID 15 (K): HA 4.690 4.690 2.976 1.714 RESID 15 (K): C 174.600 174.600 175.059 -0.459 RESID 15 (K): CA 55.500 55.500 54.160 1.340 RESID 15 (K): CB 34.900 34.900 33.109 1.791 RESID 15 (K): H 8.670 8.670 8.094 0.576 RESID 16 (R): N 128.000 128.000 124.674 3.326 RESID 16 (R): HA 4.470 4.470 4.354 0.116 RESID 16 (R): C 174.900 174.900 173.871 1.029 RESID 16 (R): CA 55.000 55.000 55.533 -0.534 RESID 16 (R): CB 33.300 33.300 32.890 0.410 RESID 16 (R): H 8.800 8.800 8.081 0.719 RESID 17 (V): N 127.300 127.300 123.938 3.362 RESID 17 (V): HA 3.640 3.640 4.195 -0.555 RESID 17 (V): C 175.400 175.400 175.390 0.010 RESID 17 (V): CA 64.700 64.700 61.444 3.256 RESID 17 (V): CB 31.600 31.600 34.327 -2.727 RESID 17 (V): H 9.080 9.080 8.367 0.713 RESID 18 (I): N 131.000 131.000 127.055 3.945 RESID 18 (I): HA 3.990 3.990 4.255 -0.265 RESID 18 (I): C 175.800 175.800 176.208 -0.408 RESID 18 (I): CA 61.900 61.900 63.367 -1.467 RESID 18 (I): CB 38.300 38.300 38.795 -0.496 RESID 18 (I): H 8.860 8.860 8.719 0.141 RESID 19 (Q): N 120.600 120.600 118.869 1.731 RESID 19 (Q): HA 4.570 4.570 4.570 -0.000 RESID 19 (Q): C 174.200 174.200 174.570 -0.370 RESID 19 (Q): CA 54.700 54.700 54.273 0.427 RESID 19 (Q): CB 33.400 33.400 29.863 3.537 RESID 19 (Q): H 8.260 8.260 7.710 0.550 RESID 20 (E): N 126.600 126.600 126.979 -0.379 RESID 20 (E): HA 4.150 4.150 4.390 -0.240 RESID 20 (E): C 177.800 177.800 176.544 1.256 RESID 20 (E): CA 57.100 57.100 57.340 -0.241 RESID 20 (E): CB 30.100 30.100 29.894 0.206 RESID 20 (E): H 8.880 8.880 8.855 0.025 RESID 21 (G): N 109.100 109.100 111.942 -2.842 RESID 21 (G): C 171.600 171.600 173.364 -1.764 RESID 21 (G): CA 43.600 43.600 44.843 -1.243 RESID 21 (G): H 9.540 9.540 8.708 0.832 RESID 22 (R): N 117.200 117.200 118.016 -0.816 RESID 22 (R): HA 4.690 4.690 4.435 0.255 RESID 22 (R): C 176.200 176.200 175.071 1.129 RESID 22 (R): CA 54.400 54.400 55.225 -0.825 RESID 22 (R): CB 33.200 33.200 32.891 0.309 RESID 22 (R): H 8.500 8.500 7.767 0.733 RESID 23 (G): N 108.200 108.200 106.075 2.125 RESID 23 (G): C 174.100 174.100 173.284 0.816 RESID 23 (G): CA 45.100 45.100 45.062 0.038 RESID 23 (G): H 8.600 8.600 8.551 0.049 RESID 24 (E): N 120.000 120.000 116.789 3.211 RESID 24 (E): HA 4.420 4.420 4.007 0.413 RESID 24 (E): C 177.000 177.000 175.286 1.714 RESID 24 (E): CA 54.800 54.800 56.176 -1.376 RESID 24 (E): CB 30.900 30.900 29.808 1.092 RESID 24 (E): H 8.510 8.510 8.048 0.462 RESID 25 (L): N 126.400 126.400 126.243 0.157 RESID 25 (L): HA 4.300 4.300 4.555 -0.255 RESID 25 (L): C 175.000 175.000 176.269 -1.269 RESID 25 (L): CA 54.100 54.100 53.436 0.664 RESID 25 (L): CB 42.200 42.200 41.662 0.538 RESID 25 (L): H 8.830 8.830 8.526 0.304 RESID 26 (P): HA 4.210 4.210 4.614 -0.404 RESID 26 (P): C 173.800 173.800 176.487 -2.687 RESID 26 (P): CA 62.400 62.400 62.371 0.029 RESID 26 (P): CB 31.300 31.300 32.862 -1.562 RESID 27 (D): N 118.700 118.700 119.788 -1.088 RESID 27 (D): HA 4.520 4.520 4.484 0.036 RESID 27 (D): C 176.800 176.800 176.303 0.497 RESID 27 (D): CA 54.000 54.000 56.428 -2.428 RESID 27 (D): CB 40.300 40.300 41.245 -0.945 RESID 27 (D): H 8.240 8.240 7.985 0.255 RESID 28 (F): N 119.300 119.300 116.870 2.430 RESID 28 (F): HA 4.010 4.010 4.156 -0.146 RESID 28 (F): C 174.800 174.800 174.030 0.770 RESID 28 (F): CA 60.100 60.100 58.761 1.339 RESID 28 (F): CB 38.300 38.300 36.687 1.613 RESID 28 (F): H 8.030 8.030 8.014 0.016 RESID 29 (Q): N 117.700 117.700 117.245 0.455 RESID 29 (Q): HA 4.420 4.420 4.643 -0.223 RESID 29 (Q): C 176.000 176.000 174.223 1.777 RESID 29 (Q): CA 55.000 55.000 54.005 0.995 RESID 29 (Q): CB 31.200 31.200 31.747 -0.547 RESID 29 (Q): H 8.220 8.220 7.540 0.680 RESID 30 (D): N 123.300 123.300 121.207 2.093 RESID 30 (D): HA 4.180 4.180 4.550 -0.370 RESID 30 (D): C 177.000 177.000 176.854 0.146 RESID 30 (D): CA 56.600 56.600 55.412 1.188 RESID 30 (D): CB 40.100 40.100 39.837 0.263 RESID 30 (D): H 8.850 8.850 8.499 0.351 RESID 31 (G): N 110.900 110.900 113.883 -2.983 RESID 31 (G): C 175.500 175.500 172.885 2.615 RESID 31 (G): CA 45.100 45.100 44.846 0.254 RESID 31 (G): H 8.950 8.950 8.851 0.099 RESID 32 (T): N 123.400 123.400 115.120 8.280 RESID 32 (T): HA 4.430 4.430 4.427 0.003 RESID 32 (T): C 172.100 172.100 172.528 -0.428 RESID 32 (T): CA 65.600 65.600 61.654 3.946 RESID 32 (T): CB 69.400 69.400 71.388 -1.988 RESID 32 (T): H 8.600 8.600 7.337 1.263 RESID 33 (K): N 127.800 127.800 128.802 -1.002 RESID 33 (K): HA 5.040 5.040 4.476 0.564 RESID 33 (K): C 175.000 175.000 174.781 0.219 RESID 33 (K): CA 55.000 55.000 54.441 0.559 RESID 33 (K): CB 34.600 34.600 32.670 1.930 RESID 33 (K): H 9.140 9.140 8.373 0.767 RESID 34 (A): N 134.600 134.600 131.157 3.443 RESID 34 (A): HA 5.330 5.330 4.781 0.549 RESID 34 (A): C 175.100 175.100 175.888 -0.788 RESID 34 (A): CA 50.500 50.500 50.798 -0.298 RESID 34 (A): CB 21.700 21.700 20.741 0.959 RESID 34 (A): H 9.570 9.570 8.508 1.062 RESID 35 (T): N 120.100 120.100 122.698 -2.598 RESID 35 (T): HA 5.370 5.370 4.988 0.382 RESID 35 (T): C 173.800 173.800 173.472 0.328 RESID 35 (T): CA 61.900 61.900 61.578 0.322 RESID 35 (T): CB 69.700 69.700 69.790 -0.090 RESID 35 (T): H 9.090 9.090 8.492 0.598 RESID 36 (F): N 122.200 122.200 123.353 -1.153 RESID 36 (F): HA 5.460 5.460 5.078 0.382 RESID 36 (F): C 173.200 173.200 172.922 0.278 RESID 36 (F): CA 55.500 55.500 55.844 -0.344 RESID 36 (F): CB 41.600 41.600 40.768 0.832 RESID 36 (F): H 8.810 8.810 7.991 0.819 RESID 37 (H): N 118.700 118.700 117.477 1.223 RESID 37 (H): HA 5.310 5.310 4.998 0.312 RESID 37 (H): C 175.600 175.600 174.546 1.054 RESID 37 (H): CA 55.300 55.300 55.324 -0.024 RESID 37 (H): CB 34.400 34.400 33.712 0.688 RESID 37 (H): H 8.740 8.740 8.851 -0.111 RESID 38 (Y): N 118.000 118.000 116.672 1.328 RESID 38 (Y): HA 6.240 6.240 5.231 1.009 RESID 38 (Y): C 174.000 174.000 173.286 0.714 RESID 38 (Y): CA 55.700 55.700 56.124 -0.424 RESID 38 (Y): CB 44.300 44.300 41.402 2.898 RESID 38 (Y): H 9.530 9.530 8.738 0.792 RESID 39 (R): N 120.600 120.600 125.353 -4.753 RESID 39 (R): HA 5.360 5.360 4.653 0.707 RESID 39 (R): C 175.200 175.200 175.131 0.069 RESID 39 (R): CA 55.100 55.100 55.006 0.094 RESID 39 (R): CB 34.700 34.700 33.336 1.364 RESID 39 (R): H 9.340 9.340 8.322 1.018 RESID 40 (T): N 123.200 123.200 119.833 3.367 RESID 40 (T): HA 5.480 5.480 4.986 0.494 RESID 40 (T): C 173.600 173.600 173.745 -0.145 RESID 40 (T): CA 61.300 61.300 60.801 0.499 RESID 40 (T): CB 70.100 70.100 68.798 1.302 RESID 40 (T): H 9.220 9.220 8.086 1.134 RESID 41 (L): N 128.300 128.300 122.416 5.884 RESID 41 (L): HA 5.280 5.280 5.216 0.064 RESID 41 (L): C 176.700 176.700 175.093 1.607 RESID 41 (L): CA 53.700 53.700 53.049 0.651 RESID 41 (L): CB 44.800 44.800 45.658 -0.858 RESID 41 (L): H 9.770 9.770 8.478 1.292 RESID 42 (H): N 118.700 118.700 118.975 -0.275 RESID 42 (H): HA 4.420 4.420 4.653 -0.233 RESID 42 (H): C 175.700 175.700 176.661 -0.961 RESID 42 (H): CA 57.600 57.600 58.810 -1.210 RESID 42 (H): CB 31.500 31.500 30.673 0.827 RESID 42 (H): H 8.230 8.230 8.788 -0.558 RESID 43 (S): N 115.100 115.100 121.626 -6.526 RESID 43 (S): HA 4.370 4.370 4.334 0.036 RESID 43 (S): C 174.800 174.800 175.339 -0.539 RESID 43 (S): CA 57.900 57.900 61.913 -4.013 RESID 43 (S): CB 63.300 63.300 63.685 -0.385 RESID 43 (S): H 8.740 8.740 8.997 -0.257 RESID 44 (D): N 120.800 120.800 116.685 4.115 RESID 44 (D): HA 4.610 4.610 4.786 -0.176 RESID 44 (D): C 176.200 176.200 176.212 -0.012 RESID 44 (D): CA 53.100 53.100 54.456 -1.356 RESID 44 (D): CB 40.900 40.900 41.722 -0.822 RESID 44 (D): H 8.020 8.020 8.597 -0.577 RESID 45 (D): N 118.700 118.700 120.388 -1.688 RESID 45 (D): HA 4.360 4.360 4.431 -0.071 RESID 45 (D): C 177.400 177.400 177.245 0.155 RESID 45 (D): CA 56.300 56.300 56.285 0.014 RESID 45 (D): CB 40.500 40.500 41.313 -0.813 RESID 45 (D): H 8.140 8.140 8.762 -0.622 RESID 46 (E): N 118.700 118.700 117.244 1.456 RESID 46 (E): HA 4.120 4.120 4.324 -0.204 RESID 46 (E): C 177.300 177.300 176.416 0.884 RESID 46 (E): CA 57.800 57.800 56.353 1.447 RESID 46 (E): CB 29.700 29.700 30.795 -1.095 RESID 46 (E): H 8.290 8.290 8.444 -0.154 RESID 47 (G): N 109.200 109.200 108.105 1.095 RESID 47 (G): C 174.700 174.700 174.618 0.082 RESID 47 (G): CA 46.800 46.800 45.647 1.153 RESID 47 (G): H 8.000 8.000 8.427 -0.427 RESID 48 (T): N 117.500 117.500 114.348 3.152 RESID 48 (T): HA 3.940 3.940 4.385 -0.445 RESID 48 (T): C 174.500 174.500 174.007 0.493 RESID 48 (T): CA 64.200 64.200 61.725 2.475 RESID 48 (T): CB 68.800 68.800 70.478 -1.678 RESID 48 (T): H 8.730 8.730 7.744 0.986 RESID 49 (V): N 127.100 127.100 128.530 -1.430 RESID 49 (V): HA 4.180 4.180 4.219 -0.039 RESID 49 (V): C 176.800 176.800 176.268 0.532 RESID 49 (V): CA 63.000 63.000 62.001 0.999 RESID 49 (V): CB 32.700 32.700 32.049 0.651 RESID 49 (V): H 8.560 8.560 8.606 -0.046 RESID 50 (L): N 129.000 129.000 126.719 2.281 RESID 50 (L): HA 4.390 4.390 4.511 -0.121 RESID 50 (L): C 175.700 175.700 176.881 -1.181 RESID 50 (L): CA 57.000 57.000 56.188 0.812 RESID 50 (L): CB 44.200 44.200 42.788 1.412 RESID 50 (L): H 9.270 9.270 8.303 0.967 RESID 51 (D): N 113.700 113.700 120.037 -6.337 RESID 51 (D): HA 5.090 5.090 4.834 0.256 RESID 51 (D): C 174.300 174.300 173.669 0.631 RESID 51 (D): CA 54.500 54.500 53.572 0.928 RESID 51 (D): CB 48.400 48.400 44.274 4.126 RESID 51 (D): H 7.360 7.360 7.906 -0.546 RESID 52 (D): N 120.000 120.000 119.999 0.001 RESID 52 (D): HA 5.160 5.160 4.580 0.580 RESID 52 (D): C 177.000 177.000 174.143 2.857 RESID 52 (D): CA 53.300 53.300 53.201 0.099 RESID 52 (D): CB 43.400 43.400 43.616 -0.216 RESID 52 (D): H 8.330 8.330 8.083 0.247 RESID 53 (S): N 123.900 123.900 117.739 6.161 RESID 53 (S): HA 4.430 4.430 4.662 -0.232 RESID 53 (S): C 177.300 177.300 176.073 1.227 RESID 53 (S): CA 62.700 62.700 59.406 3.294 RESID 53 (S): CB 61.200 61.200 64.967 -3.767 RESID 53 (S): H 8.930 8.930 8.076 0.854 RESID 54 (R): N 123.800 123.800 121.657 2.143 RESID 54 (R): HA 3.550 3.550 3.639 -0.089 RESID 54 (R): C 179.500 179.500 177.835 1.665 RESID 54 (R): CA 59.700 59.700 57.583 2.117 RESID 54 (R): CB 29.100 29.100 28.405 0.695 RESID 54 (R): H 8.430 8.430 7.889 0.541 RESID 55 (A): N 121.900 121.900 121.798 0.102 RESID 55 (A): HA 4.100 4.100 4.107 -0.007 RESID 55 (A): C 179.100 179.100 178.862 0.238 RESID 55 (A): CA 54.400 54.400 54.180 0.220 RESID 55 (A): CB 18.000 18.000 18.244 -0.244 RESID 55 (A): H 7.460 7.460 8.191 -0.731 RESID 56 (R): N 115.000 115.000 116.824 -1.824 RESID 56 (R): HA 4.430 4.430 4.281 0.149 RESID 56 (R): C 177.300 177.300 177.386 -0.086 RESID 56 (R): CA 56.700 56.700 55.397 1.303 RESID 56 (R): CB 30.900 30.900 30.627 0.273 RESID 56 (R): H 7.490 7.490 7.556 -0.066 RESID 57 (G): N 106.700 106.700 106.718 -0.018 RESID 57 (G): C 173.600 173.600 174.731 -1.131 RESID 57 (G): CA 46.000 46.000 45.465 0.535 RESID 57 (G): H 7.750 7.750 7.735 0.015 RESID 58 (K): N 120.200 120.200 120.593 -0.393 RESID 58 (K): HA 4.850 4.850 4.898 -0.048 RESID 58 (K): C 172.900 172.900 174.149 -1.249 RESID 58 (K): CA 53.800 53.800 52.685 1.115 RESID 58 (K): CB 34.400 34.400 33.414 0.986 RESID 58 (K): H 7.580 7.580 7.903 -0.323 RESID 59 (P): HA 4.050 4.050 4.234 -0.184 RESID 59 (P): C 175.700 175.700 176.662 -0.962 RESID 59 (P): CA 62.400 62.400 62.066 0.335 RESID 59 (P): CB 31.400 31.400 32.049 -0.649 RESID 60 (M): N 121.300 121.300 120.428 0.872 RESID 60 (M): HA 4.350 4.350 4.686 -0.336 RESID 60 (M): C 173.400 173.400 175.353 -1.953 RESID 60 (M): CA 53.600 53.600 53.975 -0.375 RESID 60 (M): CB 31.900 31.900 33.501 -1.601 RESID 60 (M): H 8.300 8.300 8.192 0.108 RESID 61 (E): N 119.700 119.700 119.491 0.209 RESID 61 (E): HA 5.190 5.190 4.498 0.692 RESID 61 (E): C 175.200 175.200 175.116 0.084 RESID 61 (E): CA 54.000 54.000 55.972 -1.972 RESID 61 (E): CB 32.900 32.900 31.625 1.275 RESID 61 (E): H 7.480 7.480 8.293 -0.813 RESID 62 (L): N 124.200 124.200 126.711 -2.511 RESID 62 (L): HA 4.520 4.520 4.345 0.175 RESID 62 (L): C 174.200 174.200 174.633 -0.433 RESID 62 (L): CA 54.600 54.600 53.596 1.004 RESID 62 (L): CB 47.200 47.200 44.993 2.207 RESID 62 (L): H 9.000 9.000 8.452 0.548 RESID 63 (I): N 125.700 125.700 125.204 0.496 RESID 63 (I): HA 4.860 4.860 4.485 0.375 RESID 63 (I): C 176.200 176.200 175.919 0.281 RESID 63 (I): CA 59.600 59.600 59.492 0.108 RESID 63 (I): CB 37.600 37.600 39.045 -1.445 RESID 63 (I): H 8.710 8.710 8.291 0.419 RESID 64 (I): N 130.100 130.100 128.147 1.953 RESID 64 (I): HA 3.770 3.770 4.184 -0.414 RESID 64 (I): C 178.100 178.100 176.561 1.539 RESID 64 (I): CA 60.500 60.500 59.770 0.730 RESID 64 (I): CB 35.500 35.500 36.155 -0.655 RESID 64 (I): H 9.170 9.170 8.692 0.478 RESID 65 (G): N 117.300 117.300 117.009 0.291 RESID 65 (G): C 175.600 175.600 173.881 1.719 RESID 65 (G): CA 45.800 45.800 46.583 -0.783 RESID 65 (G): H 9.370 9.370 8.736 0.634 RESID 66 (K): N 119.500 119.500 119.035 0.465 RESID 66 (K): HA 4.500 4.500 4.362 0.138 RESID 66 (K): C 176.300 176.300 176.448 -0.148 RESID 66 (K): CA 54.700 54.700 57.813 -3.113 RESID 66 (K): CB 31.000 31.000 32.883 -1.883 RESID 66 (K): H 7.900 7.900 8.084 -0.184 RESID 67 (K): N 119.100 119.100 119.240 -0.140 RESID 67 (K): HA 3.990 3.990 4.343 -0.353 RESID 67 (K): C 176.200 176.200 176.847 -0.647 RESID 67 (K): CA 56.200 56.200 56.916 -0.716 RESID 67 (K): CB 28.800 28.800 33.042 -4.242 RESID 67 (K): H 9.080 9.080 8.383 0.697 RESID 68 (F): N 121.700 121.700 119.669 2.031 RESID 68 (F): HA 4.390 4.390 4.416 -0.026 RESID 68 (F): C 177.700 177.700 176.911 0.789 RESID 68 (F): CA 59.700 59.700 58.246 1.454 RESID 68 (F): CB 40.100 40.100 40.330 -0.230 RESID 68 (F): H 8.310 8.310 8.110 0.200 RESID 69 (K): N 122.800 122.800 125.207 -2.407 RESID 69 (K): HA 3.710 3.710 4.267 -0.557 RESID 69 (K): C 173.900 173.900 176.604 -2.704 RESID 69 (K): CA 58.200 58.200 57.414 0.786 RESID 69 (K): CB 32.500 32.500 32.535 -0.035 RESID 69 (K): H 7.030 7.030 8.183 -1.153 RESID 70 (L): N 117.500 117.500 123.418 -5.918 RESID 70 (L): HA 4.900 4.900 4.799 0.101 RESID 70 (L): CA 50.600 50.600 52.233 -1.633 RESID 70 (L): CB 42.900 42.900 43.251 -0.351 RESID 70 (L): H 5.740 5.740 7.934 -2.194 RESID 71 (P): HA 4.410 4.410 4.654 -0.244 RESID 71 (P): C 179.300 179.300 178.260 1.040 RESID 71 (P): CA 65.800 65.800 64.494 1.306 RESID 71 (P): CB 32.300 32.300 32.242 0.058 RESID 72 (V): N 116.600 116.600 118.937 -2.337 RESID 72 (V): HA 4.030 4.030 3.762 0.268 RESID 72 (V): C 176.800 176.800 177.229 -0.429 RESID 72 (V): CA 64.200 64.200 65.628 -1.428 RESID 72 (V): CB 30.800 30.800 31.779 -0.979 RESID 72 (V): H 8.870 8.870 8.148 0.722 RESID 73 (W): N 119.900 119.900 119.400 0.500 RESID 73 (W): HA 4.200 4.200 4.237 -0.037 RESID 73 (W): C 177.700 177.700 178.221 -0.521 RESID 73 (W): CA 59.500 59.500 60.548 -1.048 RESID 73 (W): CB 28.300 28.300 28.520 -0.220 RESID 73 (W): H 7.800 7.800 8.140 -0.340 RESID 74 (E): N 118.000 118.000 117.586 0.414 RESID 74 (E): HA 3.590 3.590 4.053 -0.463 RESID 74 (E): C 177.100 177.100 179.166 -2.066 RESID 74 (E): CA 60.800 60.800 59.431 1.369 RESID 74 (E): CB 29.300 29.300 29.326 -0.026 RESID 74 (E): H 7.320 7.320 8.285 -0.965 RESID 75 (T): N 114.400 114.400 116.187 -1.787 RESID 75 (T): HA 3.600 3.600 4.032 -0.432 RESID 75 (T): CA 66.100 66.100 65.940 0.160 RESID 75 (T): CB 68.800 68.800 68.552 0.248 RESID 75 (T): H 7.450 7.450 7.550 -0.100 RESID 76 (I): N 112.600 112.600 121.045 -8.445 RESID 76 (I): H 7.830 7.830 8.133 -0.303 RESID 77 (V): N 122.300 122.300 114.808 7.492 RESID 77 (V): HA 3.040 3.040 3.745 -0.705 RESID 77 (V): C 175.700 175.700 176.975 -1.275 RESID 77 (V): CA 66.200 66.200 63.273 2.927 RESID 77 (V): CB 30.700 30.700 30.285 0.415 RESID 77 (V): H 7.720 7.720 7.613 0.107 RESID 78 (C): N 110.600 110.600 120.840 -10.240 RESID 78 (C): HA 2.130 2.130 3.197 -1.067 RESID 78 (C): C 172.800 172.800 175.800 -3.000 RESID 78 (C): CA 59.900 59.900 61.402 -1.502 RESID 78 (C): CB 26.100 26.100 26.560 -0.460 RESID 78 (C): H 6.270 6.270 7.793 -1.523 RESID 79 (T): N 106.300 106.300 111.054 -4.754 RESID 79 (T): HA 4.480 4.480 4.083 0.397 RESID 79 (T): C 174.400 174.400 174.007 0.393 RESID 79 (T): CA 61.100 61.100 63.060 -1.960 RESID 79 (T): CB 70.800 70.800 69.016 1.784 RESID 79 (T): H 7.000 7.000 7.615 -0.615 RESID 80 (M): N 122.800 122.800 120.991 1.809 RESID 80 (M): HA 4.630 4.630 4.510 0.120 RESID 80 (M): C 173.300 173.300 174.616 -1.316 RESID 80 (M): CA 56.500 56.500 55.011 1.489 RESID 80 (M): CB 35.800 35.800 34.752 1.048 RESID 80 (M): H 7.440 7.440 7.113 0.327 RESID 81 (R): N 115.000 115.000 120.199 -5.199 RESID 81 (R): HA 4.380 4.380 4.650 -0.270 RESID 81 (R): C 177.300 177.300 175.443 1.857 RESID 81 (R): CA 55.100 55.100 53.513 1.587 RESID 81 (R): CB 33.700 33.700 32.077 1.623 RESID 81 (R): H 7.260 7.260 8.407 -1.147 RESID 82 (E): N 119.400 119.400 120.329 -0.929 RESID 82 (E): HA 3.470 3.470 4.183 -0.713 RESID 82 (E): C 176.300 176.300 177.056 -0.756 RESID 82 (E): CA 60.100 60.100 58.531 1.569 RESID 82 (E): CB 30.100 30.100 28.564 1.536 RESID 82 (E): H 8.760 8.760 8.965 -0.205 RESID 83 (G): N 111.800 111.800 112.377 -0.577 RESID 83 (G): C 173.500 173.500 173.853 -0.353 RESID 83 (G): CA 45.500 45.500 45.018 0.482 RESID 83 (G): H 8.240 8.240 8.303 -0.063 RESID 84 (E): N 122.600 122.600 120.751 1.849 RESID 84 (E): HA 4.350 4.350 4.871 -0.521 RESID 84 (E): C 175.200 175.200 174.805 0.395 RESID 84 (E): CA 56.000 56.000 54.709 1.291 RESID 84 (E): CB 33.900 33.900 31.255 2.645 RESID 84 (E): H 7.890 7.890 8.019 -0.129 RESID 85 (I): N 123.800 123.800 126.864 -3.064 RESID 85 (I): HA 5.160 5.160 4.605 0.555 RESID 85 (I): C 175.700 175.700 174.159 1.541 RESID 85 (I): CA 60.400 60.400 60.410 -0.010 RESID 85 (I): CB 39.900 39.900 39.414 0.486 RESID 85 (I): H 8.840 8.840 7.971 0.869 RESID 86 (A): N 129.100 129.100 130.385 -1.285 RESID 86 (A): HA 4.880 4.880 4.763 0.117 RESID 86 (A): C 173.600 173.600 174.597 -0.997 RESID 86 (A): CA 50.800 50.800 50.813 -0.013 RESID 86 (A): CB 24.200 24.200 22.709 1.491 RESID 86 (A): H 9.110 9.110 8.300 0.810 RESID 87 (Q): N 116.800 116.800 124.783 -7.983 RESID 87 (Q): HA 5.470 5.470 4.670 0.800 RESID 87 (Q): C 174.900 174.900 174.295 0.605 RESID 87 (Q): CA 53.600 53.600 54.075 -0.475 RESID 87 (Q): CB 31.800 31.800 31.433 0.367 RESID 87 (Q): H 8.720 8.720 8.100 0.621 RESID 88 (F): N 120.100 120.100 120.260 -0.160 RESID 88 (F): HA 5.250 5.250 4.834 0.416 RESID 88 (F): C 174.300 174.300 173.070 1.230 RESID 88 (F): CA 55.600 55.600 57.023 -1.423 RESID 88 (F): CB 41.100 41.100 40.843 0.257 RESID 88 (F): H 9.050 9.050 8.066 0.984 RESID 89 (L): N 129.500 129.500 118.166 11.334 RESID 89 (L): HA 4.850 4.850 5.537 -0.687 RESID 89 (L): C 176.600 176.600 176.698 -0.098 RESID 89 (L): CA 55.200 55.200 54.127 1.073 RESID 89 (L): CB 42.300 42.300 43.213 -0.913 RESID 89 (L): H 9.000 9.000 8.443 0.557 RESID 90 (C): N 127.300 127.300 118.974 8.326 RESID 90 (C): HA 5.130 5.130 4.811 0.319 RESID 90 (C): C 172.600 172.600 174.032 -1.432 RESID 90 (C): CA 58.800 58.800 57.921 0.879 RESID 90 (C): CB 30.500 30.500 31.656 -1.156 RESID 90 (C): H 9.210 9.210 8.198 1.012 RESID 91 (D): N 119.900 119.900 122.743 -2.843 RESID 91 (D): HA 4.520 4.520 4.656 -0.136 RESID 91 (D): C 175.900 175.900 177.601 -1.701 RESID 91 (D): CA 54.600 54.600 54.859 -0.259 RESID 91 (D): CB 43.000 43.000 42.534 0.466 RESID 91 (D): H 8.410 8.410 8.679 -0.269 RESID 92 (I): N 118.600 118.600 123.484 -4.884 RESID 92 (I): HA 3.480 3.480 3.860 -0.380 RESID 92 (I): C 177.900 177.900 176.915 0.985 RESID 92 (I): CA 65.500 65.500 62.778 2.722 RESID 92 (I): CB 38.800 38.800 37.271 1.529 RESID 92 (I): H 8.300 8.300 8.537 -0.237 RESID 93 (K): N 116.400 116.400 118.994 -2.594 RESID 93 (K): HA 4.110 4.110 3.918 0.192 RESID 93 (K): C 177.500 177.500 177.983 -0.483 RESID 93 (K): CA 58.800 58.800 58.886 -0.086 RESID 93 (K): CB 30.800 30.800 31.814 -1.014 RESID 93 (K): H 8.560 8.560 7.694 0.866 RESID 94 (H): N 115.700 115.700 116.060 -0.360 RESID 94 (H): HA 4.780 4.780 4.668 0.112 RESID 94 (H): C 178.400 178.400 176.850 1.550 RESID 94 (H): CA 57.800 57.800 58.161 -0.361 RESID 94 (H): CB 33.600 33.600 31.742 1.858 RESID 94 (H): H 7.880 7.880 7.761 0.119 RESID 95 (V): N 108.600 108.600 117.953 -9.353 RESID 95 (V): HA 4.800 4.800 4.320 0.480 RESID 95 (V): C 177.100 177.100 177.246 -0.146 RESID 95 (V): CA 61.100 61.100 62.452 -1.352 RESID 95 (V): CB 32.800 32.800 30.644 2.156 RESID 95 (V): H 8.160 8.160 7.662 0.498 RESID 96 (V): N 125.000 125.000 122.761 2.239 RESID 96 (V): HA 3.990 3.990 3.867 0.123 RESID 96 (V): C 177.500 177.500 176.364 1.136 RESID 96 (V): CA 65.800 65.800 66.075 -0.275 RESID 96 (V): CB 32.200 32.200 32.101 0.099 RESID 96 (V): H 7.440 7.440 7.665 -0.225 RESID 97 (L): N 116.800 116.800 113.892 2.908 RESID 97 (L): HA 4.530 4.530 4.619 -0.089 RESID 97 (L): C 177.300 177.300 177.584 -0.284 RESID 97 (L): CA 54.600 54.600 54.245 0.355 RESID 97 (L): CB 42.000 42.000 41.314 0.686 RESID 97 (L): H 8.590 8.590 7.815 0.775 RESID 98 (Y): N 119.500 119.500 123.806 -4.306 RESID 98 (Y): HA 3.860 3.860 4.277 -0.417 RESID 98 (Y): C 172.100 172.100 174.322 -2.222 RESID 98 (Y): CA 64.900 64.900 63.122 1.778 RESID 98 (Y): CB 36.900 36.900 35.843 1.057 RESID 98 (Y): H 8.180 8.180 7.617 0.563 RESID 99 (P): HA 4.000 4.000 4.060 -0.060 RESID 99 (P): C 176.800 176.800 177.029 -0.229 RESID 99 (P): CA 67.400 67.400 64.413 2.987 RESID 99 (P): CB 31.100 31.100 30.893 0.207 RESID 100 (L): N 114.900 114.900 115.882 -0.982 RESID 100 (L): HA 3.930 3.930 4.266 -0.336 RESID 100 (L): C 179.800 179.800 178.760 1.040 RESID 100 (L): CA 58.000 58.000 56.297 1.703 RESID 100 (L): CB 42.200 42.200 42.049 0.151 RESID 100 (L): H 6.990 6.990 6.938 0.052 RESID 101 (V): N 120.400 120.400 119.667 0.733 RESID 101 (V): HA 3.420 3.420 3.604 -0.184 RESID 101 (V): C 178.200 178.200 177.284 0.916 RESID 101 (V): CA 65.800 65.800 64.877 0.923 RESID 101 (V): CB 31.900 31.900 30.503 1.397 RESID 101 (V): H 7.650 7.650 7.852 -0.202 RESID 102 (A): N 123.400 123.400 122.493 0.907 RESID 102 (A): HA 3.690 3.690 3.836 -0.146 RESID 102 (A): C 179.600 179.600 178.511 1.089 RESID 102 (A): CA 55.000 55.000 54.980 0.020 RESID 102 (A): CB 18.100 18.100 18.077 0.023 RESID 102 (A): H 9.090 9.090 7.788 1.302 RESID 103 (K): N 117.600 117.600 114.971 2.629 RESID 103 (K): HA 3.460 3.460 4.302 -0.842 RESID 103 (K): C 178.300 178.300 176.457 1.843 RESID 103 (K): CA 60.700 60.700 56.799 3.901 RESID 103 (K): CB 32.200 32.200 31.720 0.480 RESID 103 (K): H 7.570 7.570 7.362 0.208 RESID 104 (S): N 113.800 113.800 113.258 0.542 RESID 104 (S): HA 4.350 4.350 4.552 -0.202 RESID 104 (S): C 176.600 176.600 174.674 1.926 RESID 104 (S): CA 61.500 61.500 59.507 1.993 RESID 104 (S): CB 63.000 63.000 65.750 -2.750 RESID 104 (S): H 7.170 7.170 7.756 -0.586 RESID 105 (L): N 121.800 121.800 121.988 -0.188 RESID 105 (L): HA 4.200 4.200 4.064 0.136 RESID 105 (L): C 179.700 179.700 177.440 2.260 RESID 105 (L): CA 57.400 57.400 57.671 -0.271 RESID 105 (L): CB 41.200 41.200 41.603 -0.403 RESID 105 (L): H 8.010 8.010 8.267 -0.257 RESID 106 (R): N 118.200 118.200 119.541 -1.341 RESID 106 (R): HA 4.090 4.090 4.224 -0.134 RESID 106 (R): C 177.500 177.500 176.807 0.693 RESID 106 (R): CA 58.800 58.800 58.045 0.755 RESID 106 (R): CB 31.100 31.100 30.229 0.871 RESID 106 (R): H 8.140 8.140 7.699 0.441 RESID 107 (N): N 117.900 117.900 115.833 2.067 RESID 107 (N): HA 4.690 4.690 4.716 -0.026 RESID 107 (N): C 176.200 176.200 177.504 -1.304 RESID 107 (N): CA 54.200 54.200 55.507 -1.306 RESID 107 (N): CB 38.400 38.400 38.548 -0.148 RESID 107 (N): H 7.780 7.780 8.416 -0.636 RESID 108 (I): N 120.800 120.800 121.447 -0.647 RESID 108 (I): HA 4.100 4.100 3.824 0.276 RESID 108 (I): C 176.800 176.800 177.846 -1.046 RESID 108 (I): CA 62.700 62.700 62.535 0.165 RESID 108 (I): CB 38.500 38.500 36.179 2.321 RESID 108 (I): H 8.040 8.040 7.445 0.595 RESID 109 (A): N 125.800 125.800 121.198 4.602 RESID 109 (A): HA 4.370 4.370 4.120 0.250 RESID 109 (A): C 177.900 177.900 178.886 -0.986 RESID 109 (A): CA 53.100 53.100 53.842 -0.742 RESID 109 (A): CB 19.200 19.200 17.883 1.317 RESID 109 (A): H 8.110 8.110 7.556 0.554 RESID 110 (V): N 116.500 116.500 118.170 -1.670 RESID 110 (V): HA 4.240 4.240 3.747 0.493 RESID 110 (V): C 176.700 176.700 176.562 0.138 RESID 110 (V): CA 62.300 62.300 64.372 -2.072 RESID 110 (V): CB 32.500 32.500 32.212 0.288 RESID 110 (V): H 7.900 7.900 7.718 0.182 RESID 111 (G): N 111.700 111.700 105.915 5.785 RESID 111 (G): C 174.000 174.000 173.190 0.810 RESID 111 (G): CA 45.500 45.500 45.418 0.082 RESID 111 (G): H 8.300 8.300 7.627 0.673 RESID 112 (K): N 120.400 120.400 120.559 -0.159 RESID 112 (K): HA 4.350 4.350 4.738 -0.388 RESID 112 (K): C 176.000 176.000 175.531 0.469 RESID 112 (K): CA 55.800 55.800 54.439 1.361 RESID 112 (K): CB 33.500 33.500 34.922 -1.422 RESID 112 (K): H 8.140 8.140 8.128 0.012 RESID 113 (D): N 123.200 123.200 124.142 -0.942 RESID 113 (D): HA 4.840 4.840 4.747 0.093 RESID 113 (D): C 175.500 175.500 176.259 -0.759 RESID 113 (D): CA 52.300 52.300 53.609 -1.309 RESID 113 (D): CB 41.600 41.600 41.176 0.424 RESID 113 (D): H 8.490 8.490 8.156 0.334 RESID 114 (P): HA 4.410 4.410 4.321 0.089 RESID 114 (P): C 177.400 177.400 177.048 0.352 RESID 114 (P): CA 64.000 64.000 64.911 -0.911 RESID 114 (P): CB 32.200 32.200 32.190 0.010 RESID 115 (L): N 119.800 119.800 117.853 1.947 RESID 115 (L): HA 4.290 4.290 4.273 0.017 RESID 115 (L): C 177.700 177.700 176.954 0.746 RESID 115 (L): CA 55.000 55.000 55.987 -0.987 RESID 115 (L): CB 41.500 41.500 41.802 -0.302 RESID 115 (L): H 8.420 8.420 7.538 0.882 RESID 116 (E): N 121.000 121.000 116.484 4.516 RESID 116 (E): HA 4.120 4.120 4.030 0.090 RESID 116 (E): C 177.400 177.400 176.129 1.271 RESID 116 (E): CA 57.700 57.700 56.608 1.091 RESID 116 (E): CB 30.000 30.000 27.841 2.159 RESID 116 (E): H 7.960 7.960 8.524 -0.564 RESID 117 (G): N 110.400 110.400 106.379 4.021 RESID 117 (G): C 174.500 174.500 173.505 0.995 RESID 117 (G): CA 45.600 45.600 44.666 0.934 RESID 117 (G): H 8.530 8.530 8.218 0.312 RESID 118 (Q): N 119.200 119.200 121.914 -2.714 RESID 118 (Q): HA 4.350 4.350 4.183 0.167 RESID 118 (Q): CA 56.000 56.000 55.458 0.542 RESID 118 (Q): CB 29.500 29.500 28.335 1.165 RESID 118 (Q): H 8.110 8.110 8.424 -0.314 RESID 120 (H): HA 4.490 4.490 4.967 -0.477 RESID 120 (H): CA 59.000 59.000 54.890 4.110 RESID 120 (H): CB 28.200 28.200 29.250 -1.050 RESID 121 (C): C 177.700 177.700 175.722 1.978 RESID 122 (C): N 120.900 120.900 122.306 -1.406 RESID 122 (C): HA 4.700 4.700 4.848 -0.148 RESID 122 (C): CA 52.200 52.200 59.481 -7.281 RESID 122 (C): CB 42.600 42.600 28.756 13.844 RESID 122 (C): H 8.020 8.020 8.855 -0.835 RESID 123 (G): C 174.200 174.200 173.273 0.927 RESID 123 (G): CA 45.400 45.400 45.074 0.326 RESID 124 (V): N 119.700 119.700 120.209 -0.509 RESID 124 (V): HA 4.070 4.070 4.340 -0.270 RESID 124 (V): C 176.300 176.300 175.632 0.668 RESID 124 (V): CA 62.800 62.800 62.270 0.530 RESID 124 (V): CB 32.600 32.600 33.307 -0.707 RESID 124 (V): H 8.040 8.040 8.140 -0.100 RESID 125 (A): N 126.900 126.900 126.802 0.098 RESID 125 (A): HA 4.240 4.240 4.123 0.117 RESID 125 (A): C 177.800 177.800 176.065 1.735 RESID 125 (A): CA 53.000 53.000 51.660 1.340 RESID 125 (A): CB 19.000 19.000 19.047 -0.047 RESID 125 (A): H 8.420 8.420 8.346 0.074 RESID 126 (Q): N 118.900 118.900 120.257 -1.357 RESID 126 (Q): HA 4.270 4.270 4.262 0.008 RESID 126 (Q): CA 56.200 56.200 55.788 0.412 RESID 126 (Q): CB 29.400 29.400 29.280 0.119 RESID 126 (Q): H 8.220 8.220 8.380 -0.160 RESID 128 (R): HA 4.290 4.290 4.655 -0.365 RESID 128 (R): C 176.300 176.300 175.333 0.967 RESID 128 (R): CA 56.500 56.500 56.470 0.030 RESID 128 (R): CB 31.100 31.100 31.236 -0.136 RESID 129 (E): N 121.400 121.400 123.077 -1.677 RESID 129 (E): HA 4.200 4.200 4.460 -0.260 RESID 129 (E): CA 56.900 56.900 56.123 0.777 RESID 129 (E): CB 30.300 30.300 31.946 -1.646 RESID 129 (E): H 8.450 8.450 8.648 -0.198 RESID 130 (H): HA 4.620 4.620 4.616 0.004 RESID 130 (H): CA 56.400 56.400 55.938 0.462 RESID 130 (H): CB 31.200 31.200 30.462 0.738 RESID 131 (S): HA 4.610 4.610 4.564 0.046 RESID 131 (S): CA 58.300 58.300 57.852 0.447 RESID 131 (S): CB 61.900 61.900 64.198 -2.298 RESID 132 (S): HA 4.520 4.520 4.597 -0.077 RESID 132 (S): C 175.400 175.400 173.021 2.379 RESID 132 (S): CA 58.200 58.200 59.111 -0.911 RESID 132 (S): CB 63.900 63.900 63.137 0.763 RESID 133 (L): N 126.800 126.800 125.788 1.012 RESID 133 (L): HA 4.350 4.350 4.270 0.080 RESID 133 (L): C 178.000 178.000 176.341 1.659 RESID 133 (L): CA 55.600 55.600 54.466 1.134 RESID 133 (L): CB 42.500 42.500 44.753 -2.253 RESID 133 (L): H 9.620 9.620 7.786 1.834 RESID 134 (G): N 108.200 108.200 110.748 -2.548 RESID 134 (G): C 173.200 173.200 173.739 -0.539 RESID 134 (G): CA 45.200 45.200 44.498 0.702 RESID 134 (G): H 8.670 8.670 8.155 0.515 RESID 135 (H): N 117.400 117.400 121.576 -4.176 RESID 135 (H): HA 4.800 4.800 4.940 -0.140 RESID 135 (H): CA 54.800 54.800 54.509 0.291 RESID 135 (H): CB 33.400 33.400 30.153 3.247 RESID 135 (H): H 7.460 7.460 7.907 -0.447 RESID 136 (A): HA 4.220 4.220 4.066 0.154 RESID 136 (A): C 179.700 179.700 177.092 2.608 RESID 136 (A): CA 55.600 55.600 53.947 1.653 RESID 136 (A): CB 18.500 18.500 19.156 -0.656 RESID 137 (D): N 117.900 117.900 117.012 0.888 RESID 137 (D): HA 4.380 4.380 4.520 -0.140 RESID 137 (D): C 179.100 179.100 178.386 0.714 RESID 137 (D): CA 56.000 56.000 56.873 -0.873 RESID 137 (D): CB 38.000 38.000 40.883 -2.883 RESID 137 (D): H 9.040 9.040 8.350 0.690 RESID 138 (L): N 123.000 123.000 116.744 6.256 RESID 138 (L): HA 4.200 4.200 4.470 -0.270 RESID 138 (L): C 178.800 178.800 178.323 0.477 RESID 138 (L): CA 57.000 57.000 57.238 -0.238 RESID 138 (L): CB 41.300 41.300 42.189 -0.889 RESID 138 (L): H 7.980 7.980 7.515 0.465 RESID 139 (D): N 120.800 120.800 118.879 1.921 RESID 139 (D): HA 4.480 4.480 4.476 0.004 RESID 139 (D): C 179.200 179.200 176.967 2.233 RESID 139 (D): CA 57.700 57.700 54.947 2.753 RESID 139 (D): CB 39.800 39.800 40.279 -0.479 RESID 139 (D): H 8.560 8.560 8.085 0.475 RESID 140 (A): N 122.100 122.100 122.285 -0.185 RESID 140 (A): HA 4.190 4.190 4.132 0.058 RESID 140 (A): C 180.500 180.500 179.015 1.485 RESID 140 (A): CA 55.200 55.200 54.824 0.376 RESID 140 (A): CB 17.900 17.900 18.844 -0.944 RESID 140 (A): H 7.930 7.930 7.620 0.310 RESID 141 (L): N 119.100 119.100 116.594 2.506 RESID 141 (L): HA 4.180 4.180 4.278 -0.098 RESID 141 (L): C 178.400 178.400 178.199 0.201 RESID 141 (L): CA 56.900 56.900 56.418 0.482 RESID 141 (L): CB 42.200 42.200 41.828 0.372 RESID 141 (L): H 7.390 7.390 7.470 -0.080 RESID 142 (Q): N 117.100 117.100 115.789 1.311 RESID 142 (Q): HA 4.110 4.110 4.013 0.097 RESID 142 (Q): C 177.900 177.900 177.770 0.130 RESID 142 (Q): CA 58.600 58.600 57.998 0.602 RESID 142 (Q): CB 28.800 28.800 28.768 0.032 RESID 142 (Q): H 8.040 8.040 8.314 -0.274 RESID 143 (Q): N 115.000 115.000 117.002 -2.002 RESID 143 (Q): HA 4.150 4.150 4.327 -0.177 RESID 143 (Q): C 176.100 176.100 176.218 -0.118 RESID 143 (Q): CA 57.200 57.200 56.534 0.666 RESID 143 (Q): CB 29.400 29.400 30.091 -0.691 RESID 143 (Q): H 7.480 7.480 8.257 -0.777 RESID 144 (N): N 116.000 116.000 117.029 -1.029 RESID 144 (N): HA 5.110 5.110 5.127 -0.017 RESID 144 (N): C 169.800 169.800 172.924 -3.124 RESID 144 (N): CA 51.100 51.100 50.827 0.273 RESID 144 (N): CB 39.700 39.700 40.269 -0.569 RESID 144 (N): H 7.690 7.690 7.986 -0.296 RESID 145 (P): HA 4.580 4.580 4.706 -0.126 RESID 145 (P): C 176.200 176.200 175.770 0.430 RESID 145 (P): CA 64.200 64.200 63.005 1.195 RESID 145 (P): CB 32.700 32.700 32.616 0.084 RESID 146 (Q): N 118.600 118.600 122.121 -3.521 RESID 146 (Q): HA 4.810 4.810 4.658 0.152 RESID 146 (Q): CA 53.000 53.000 52.597 0.403 RESID 146 (Q): CB 32.200 32.200 30.049 2.151 RESID 146 (Q): H 8.190 8.190 8.216 -0.026 RESID 147 (P): HA 4.410 4.410 4.685 -0.275 RESID 147 (P): C 176.200 176.200 176.104 0.096 RESID 147 (P): CA 63.700 63.700 63.047 0.652 RESID 147 (P): CB 32.300 32.300 32.690 -0.390 RESID 148 (L): N 118.100 118.100 123.241 -5.141 RESID 148 (L): HA 4.850 4.850 4.466 0.384 RESID 148 (L): C 175.000 175.000 176.707 -1.707 RESID 148 (L): CA 52.500 52.500 53.613 -1.113 RESID 148 (L): CB 46.900 46.900 43.604 3.296 RESID 148 (L): H 7.210 7.210 8.173 -0.963 RESID 149 (I): N 119.200 119.200 120.410 -1.210 RESID 149 (I): HA 4.860 4.860 4.385 0.475 RESID 149 (I): C 175.500 175.500 174.706 0.794 RESID 149 (I): CA 59.500 59.500 59.904 -0.404 RESID 149 (I): CB 40.300 40.300 36.994 3.306 RESID 149 (I): H 8.430 8.430 8.586 -0.156 RESID 150 (F): N 122.900 122.900 127.499 -4.599 RESID 150 (F): HA 5.790 5.790 4.675 1.115 RESID 150 (F): C 174.900 174.900 174.599 0.301 RESID 150 (F): CA 56.100 56.100 56.233 -0.133 RESID 150 (F): CB 40.700 40.700 38.660 2.040 RESID 150 (F): H 8.870 8.870 8.858 0.012 RESID 151 (H): N 130.500 130.500 126.395 4.105 RESID 151 (H): HA 5.060 5.060 4.672 0.388 RESID 151 (H): C 174.500 174.500 174.367 0.133 RESID 151 (H): CA 56.500 56.500 54.908 1.592 RESID 151 (H): CB 32.900 32.900 30.245 2.655 RESID 151 (H): H 10.150 10.150 8.536 1.614 RESID 152 (M): N 125.100 125.100 126.888 -1.788 RESID 152 (M): HA 5.430 5.430 5.046 0.384 RESID 152 (M): C 174.000 174.000 174.906 -0.906 RESID 152 (M): CA 53.600 53.600 54.029 -0.429 RESID 152 (M): CB 37.400 37.400 34.638 2.762 RESID 152 (M): H 9.170 9.170 7.977 1.193 RESID 153 (E): N 122.400 122.400 123.483 -1.083 RESID 153 (E): HA 5.060 5.060 4.925 0.135 RESID 153 (E): C 175.200 175.200 175.239 -0.039 RESID 153 (E): CA 53.900 53.900 55.330 -1.430 RESID 153 (E): CB 31.600 31.600 32.401 -0.801 RESID 153 (E): H 9.000 9.000 8.708 0.292 RESID 154 (M): N 125.100 125.100 127.658 -2.558 RESID 154 (M): HA 4.810 4.810 4.499 0.311 RESID 154 (M): C 175.900 175.900 174.907 0.993 RESID 154 (M): CA 55.000 55.000 55.673 -0.673 RESID 154 (M): CB 30.300 30.300 33.268 -2.968 RESID 154 (M): H 8.810 8.810 8.772 0.038 RESID 155 (L): N 132.100 132.100 122.921 9.179 RESID 155 (L): HA 4.530 4.530 4.773 -0.243 RESID 155 (L): C 177.700 177.700 176.669 1.031 RESID 155 (L): CA 56.800 56.800 55.040 1.760 RESID 155 (L): CB 42.100 42.100 42.914 -0.814 RESID 155 (L): H 9.290 9.290 8.151 1.139 RESID 156 (K): N 116.500 116.500 117.172 -0.672 RESID 156 (K): HA 4.670 4.670 4.550 0.120 RESID 156 (K): C 173.200 173.200 173.870 -0.670 RESID 156 (K): CA 56.000 56.000 55.241 0.759 RESID 156 (K): CB 36.300 36.300 36.751 -0.451 RESID 156 (K): H 7.920 7.920 7.819 0.101 RESID 157 (V): N 124.800 124.800 120.204 4.596 RESID 157 (V): HA 4.700 4.700 4.801 -0.101 RESID 157 (V): C 175.500 175.500 174.032 1.468 RESID 157 (V): CA 62.500 62.500 61.291 1.209 RESID 157 (V): CB 33.600 33.600 35.221 -1.621 RESID 157 (V): H 9.230 9.230 8.406 0.824 RESID 158 (E): N 126.300 126.300 129.310 -3.010 RESID 158 (E): HA 4.760 4.760 4.731 0.029 RESID 158 (E): C 175.000 175.000 175.290 -0.290 RESID 158 (E): CA 54.600 54.600 54.521 0.079 RESID 158 (E): CB 34.000 34.000 32.822 1.178 RESID 158 (E): H 9.050 9.050 8.720 0.330 RESID 159 (S): N 120.600 120.600 119.566 1.034 RESID 159 (S): HA 4.430 4.430 4.706 -0.276 RESID 159 (S): C 171.900 171.900 172.783 -0.883 RESID 159 (S): CA 58.400 58.400 56.480 1.920 RESID 159 (S): CB 61.900 61.900 63.387 -1.487 RESID 159 (S): H 8.840 8.840 8.674 0.166 RESID 160 (P): HA 4.290 4.290 4.647 -0.357 RESID 160 (P): C 177.400 177.400 176.753 0.647 RESID 160 (P): CA 64.200 64.200 63.993 0.207 RESID 160 (P): CB 31.700 31.700 30.862 0.838 RESID 161 (G): N 110.400 110.400 114.324 -3.924 RESID 161 (G): C 175.600 175.600 175.132 0.468 RESID 161 (G): CA 45.400 45.400 45.511 -0.111 RESID 161 (G): H 8.440 8.440 8.382 0.058 RESID 162 (T): N 108.200 108.200 117.432 -9.232 RESID 162 (T): HA 4.470 4.470 4.362 0.108 RESID 162 (T): C 173.400 173.400 174.870 -1.470 RESID 162 (T): CA 62.400 62.400 62.335 0.065 RESID 162 (T): CB 70.300 70.300 69.540 0.760 RESID 162 (T): H 7.600 7.600 8.028 -0.428 RESID 163 (Y): N 117.900 117.900 122.440 -4.540 RESID 163 (Y): HA 4.940 4.940 4.545 0.395 RESID 163 (Y): C 174.300 174.300 174.004 0.296 RESID 163 (Y): CA 54.700 54.700 57.128 -2.428 RESID 163 (Y): CB 40.300 40.300 38.827 1.473 RESID 163 (Y): H 7.070 7.070 7.727 -0.657 RESID 164 (Q): N 121.900 121.900 122.639 -0.739 RESID 164 (Q): HA 4.260 4.260 4.248 0.012 RESID 164 (Q): C 175.500 175.500 175.125 0.375 RESID 164 (Q): CA 55.700 55.700 54.779 0.921 RESID 164 (Q): CB 29.500 29.500 30.663 -1.163 RESID 164 (Q): H 8.720 8.720 8.299 0.421 RESID 165 (Q): N 125.000 125.000 121.467 3.533 RESID 165 (Q): HA 4.390 4.390 4.456 -0.066 RESID 165 (Q): C 174.600 174.600 175.272 -0.672 RESID 165 (Q): CA 55.900 55.900 55.644 0.256 RESID 165 (Q): CB 30.200 30.200 29.363 0.837 RESID 165 (Q): H 8.640 8.640 8.383 0.257 N HA C CA CB H RESID 3 (D): ----- -0.153 -0.184 -0.149 -2.459 ----- RESID 4 (I): 1.200 -0.057 -0.498 0.375 0.321 -0.165 RESID 5 (I): -1.378 0.051 1.238 0.088 -0.339 -0.034 RESID 6 (A): 3.929 -0.060 0.461 0.188 0.566 -0.281 RESID 7 (R): 1.320 -0.074 2.157 0.784 0.129 0.603 RESID 8 (L): 1.444 -0.151 0.200 1.256 -1.105 0.173 RESID 9 (R): 1.064 -0.179 2.579 1.079 0.227 0.418 RESID 10 (E): 1.358 -0.155 -0.026 1.333 0.622 -0.060 RESID 11 (D): -1.446 0.626 0.260 -0.785 1.823 -0.019 RESID 12 (G): 0.372 ----- -0.823 1.963 ----- 0.206 RESID 13 (I): -0.044 0.563 0.354 -0.292 2.173 0.274 RESID 14 (Q): 6.448 -0.019 0.328 0.384 -2.725 1.227 RESID 15 (K): 5.824 1.714 -0.459 1.340 1.791 0.576 RESID 16 (R): 3.326 0.116 1.029 -0.534 0.410 0.719 RESID 17 (V): 3.362 -0.555 0.010 3.256 -2.727 0.713 RESID 18 (I): 3.945 -0.265 -0.408 -1.467 -0.496 0.141 RESID 19 (Q): 1.731 -0.000 -0.370 0.427 3.537 0.550 RESID 20 (E): -0.379 -0.240 1.256 -0.241 0.206 0.025 RESID 21 (G): -2.842 ----- -1.764 -1.243 ----- 0.832 RESID 22 (R): -0.816 0.255 1.129 -0.825 0.309 0.733 RESID 23 (G): 2.125 ----- 0.816 0.038 ----- 0.049 RESID 24 (E): 3.211 0.413 1.714 -1.376 1.092 0.462 RESID 25 (L): 0.157 -0.255 -1.269 0.664 0.538 0.304 RESID 26 (P): ----- -0.404 -2.687 0.029 -1.562 ----- RESID 27 (D): -1.088 0.036 0.497 -2.428 -0.945 0.255 RESID 28 (F): 2.430 -0.146 0.770 1.339 1.613 0.016 RESID 29 (Q): 0.455 -0.223 1.777 0.995 -0.547 0.680 RESID 30 (D): 2.093 -0.370 0.146 1.188 0.263 0.351 RESID 31 (G): -2.983 ----- 2.615 0.254 ----- 0.099 RESID 32 (T): 8.280 0.003 -0.428 3.946 -1.988 1.263 RESID 33 (K): -1.002 0.564 0.219 0.559 1.930 0.767 RESID 34 (A): 3.443 0.549 -0.788 -0.298 0.959 1.062 RESID 35 (T): -2.598 0.382 0.328 0.322 -0.090 0.598 RESID 36 (F): -1.153 0.382 0.278 -0.344 0.832 0.819 RESID 37 (H): 1.223 0.312 1.054 -0.024 0.688 -0.111 RESID 38 (Y): 1.328 1.009 0.714 -0.424 2.898 0.792 RESID 39 (R): -4.753 0.707 0.069 0.094 1.364 1.018 RESID 40 (T): 3.367 0.494 -0.145 0.499 1.302 1.134 RESID 41 (L): 5.884 0.064 1.607 0.651 -0.858 1.292 RESID 42 (H): -0.275 -0.233 -0.961 -1.210 0.827 -0.558 RESID 43 (S): -6.526 0.036 -0.539 -4.013 -0.385 -0.257 RESID 44 (D): 4.115 -0.176 -0.012 -1.356 -0.822 -0.577 RESID 45 (D): -1.688 -0.071 0.155 0.014 -0.813 -0.622 RESID 46 (E): 1.456 -0.204 0.884 1.447 -1.095 -0.154 RESID 47 (G): 1.095 ----- 0.082 1.153 ----- -0.427 RESID 48 (T): 3.152 -0.445 0.493 2.475 -1.678 0.986 RESID 49 (V): -1.430 -0.039 0.532 0.999 0.651 -0.046 RESID 50 (L): 2.281 -0.121 -1.181 0.812 1.412 0.967 RESID 51 (D): -6.337 0.256 0.631 0.928 4.126 -0.546 RESID 52 (D): 0.001 0.580 2.857 0.099 -0.216 0.247 RESID 53 (S): 6.161 -0.232 1.227 3.294 -3.767 0.854 RESID 54 (R): 2.143 -0.089 1.665 2.117 0.695 0.541 RESID 55 (A): 0.102 -0.007 0.238 0.220 -0.244 -0.731 RESID 56 (R): -1.824 0.149 -0.086 1.303 0.273 -0.066 RESID 57 (G): -0.018 ----- -1.131 0.535 ----- 0.015 RESID 58 (K): -0.393 -0.048 -1.249 1.115 0.986 -0.323 RESID 59 (P): ----- -0.184 -0.962 0.335 -0.649 ----- RESID 60 (M): 0.872 -0.336 -1.953 -0.375 -1.601 0.108 RESID 61 (E): 0.209 0.692 0.084 -1.972 1.275 -0.813 RESID 62 (L): -2.511 0.175 -0.433 1.004 2.207 0.548 RESID 63 (I): 0.496 0.375 0.281 0.108 -1.445 0.419 RESID 64 (I): 1.953 -0.414 1.539 0.730 -0.655 0.478 RESID 65 (G): 0.291 ----- 1.719 -0.783 ----- 0.634 RESID 66 (K): 0.465 0.138 -0.148 -3.113 -1.883 -0.184 RESID 67 (K): -0.140 -0.353 -0.647 -0.716 -4.242 0.697 RESID 68 (F): 2.031 -0.026 0.789 1.454 -0.230 0.200 RESID 69 (K): -2.407 -0.557 -2.704 0.786 -0.035 -1.153 RESID 70 (L): -5.918 0.101 ----- -1.633 -0.351 -2.194 RESID 71 (P): ----- -0.244 1.040 1.306 0.058 ----- RESID 72 (V): -2.337 0.268 -0.429 -1.428 -0.979 0.722 RESID 73 (W): 0.500 -0.037 -0.521 -1.048 -0.220 -0.340 RESID 74 (E): 0.414 -0.463 -2.066 1.369 -0.026 -0.965 RESID 75 (T): -1.787 -0.432 ----- 0.160 0.248 -0.100 RESID 76 (I): -8.445 ----- ----- ----- ----- -0.303 RESID 77 (V): 7.492 -0.705 -1.275 2.927 0.415 0.107 RESID 78 (C): -10.240 -1.067 -3.000 -1.502 -0.460 -1.523 RESID 79 (T): -4.754 0.397 0.393 -1.960 1.784 -0.615 RESID 80 (M): 1.809 0.120 -1.316 1.489 1.048 0.327 RESID 81 (R): -5.199 -0.270 1.857 1.587 1.623 -1.147 RESID 82 (E): -0.929 -0.713 -0.756 1.569 1.536 -0.205 RESID 83 (G): -0.577 ----- -0.353 0.482 ----- -0.063 RESID 84 (E): 1.849 -0.521 0.395 1.291 2.645 -0.129 RESID 85 (I): -3.064 0.555 1.541 -0.010 0.486 0.869 RESID 86 (A): -1.285 0.117 -0.997 -0.013 1.491 0.810 RESID 87 (Q): -7.983 0.800 0.605 -0.475 0.367 0.621 RESID 88 (F): -0.160 0.416 1.230 -1.423 0.257 0.984 RESID 89 (L): 11.334 -0.687 -0.098 1.073 -0.913 0.557 RESID 90 (C): 8.326 0.319 -1.432 0.879 -1.156 1.012 RESID 91 (D): -2.843 -0.136 -1.701 -0.259 0.466 -0.269 RESID 92 (I): -4.884 -0.380 0.985 2.722 1.529 -0.237 RESID 93 (K): -2.594 0.192 -0.483 -0.086 -1.014 0.866 RESID 94 (H): -0.360 0.112 1.550 -0.361 1.858 0.119 RESID 95 (V): -9.353 0.480 -0.146 -1.352 2.156 0.498 RESID 96 (V): 2.239 0.123 1.136 -0.275 0.099 -0.225 RESID 97 (L): 2.908 -0.089 -0.284 0.355 0.686 0.775 RESID 98 (Y): -4.306 -0.417 -2.222 1.778 1.057 0.563 RESID 99 (P): ----- -0.060 -0.229 2.987 0.207 ----- RESID 100 (L): -0.982 -0.336 1.040 1.703 0.151 0.052 RESID 101 (V): 0.733 -0.184 0.916 0.923 1.397 -0.202 RESID 102 (A): 0.907 -0.146 1.089 0.020 0.023 1.302 RESID 103 (K): 2.629 -0.842 1.843 3.901 0.480 0.208 RESID 104 (S): 0.542 -0.202 1.926 1.993 -2.750 -0.586 RESID 105 (L): -0.188 0.136 2.260 -0.271 -0.403 -0.257 RESID 106 (R): -1.341 -0.134 0.693 0.755 0.871 0.441 RESID 107 (N): 2.067 -0.026 -1.304 -1.306 -0.148 -0.636 RESID 108 (I): -0.647 0.276 -1.046 0.165 2.321 0.595 RESID 109 (A): 4.602 0.250 -0.986 -0.742 1.317 0.554 RESID 110 (V): -1.670 0.493 0.138 -2.072 0.288 0.182 RESID 111 (G): 5.785 ----- 0.810 0.082 ----- 0.673 RESID 112 (K): -0.159 -0.388 0.469 1.361 -1.422 0.012 RESID 113 (D): -0.942 0.093 -0.759 -1.309 0.424 0.334 RESID 114 (P): ----- 0.089 0.352 -0.911 0.010 ----- RESID 115 (L): 1.947 0.017 0.746 -0.987 -0.302 0.882 RESID 116 (E): 4.516 0.090 1.271 1.091 2.159 -0.564 RESID 117 (G): 4.021 ----- 0.995 0.934 ----- 0.312 RESID 118 (Q): -2.714 0.167 ----- 0.542 1.165 -0.314 RESID 120 (H): ----- -0.477 ----- 4.110 -1.050 ----- RESID 121 (C): ----- ----- 1.978 ----- ----- ----- RESID 122 (C): -1.406 -0.148 ----- -7.281 13.844 -0.835 RESID 123 (G): ----- ----- 0.927 0.326 ----- ----- RESID 124 (V): -0.509 -0.270 0.668 0.530 -0.707 -0.100 RESID 125 (A): 0.098 0.117 1.735 1.340 -0.047 0.074 RESID 126 (Q): -1.357 0.008 ----- 0.412 0.119 -0.160 RESID 128 (R): ----- -0.365 0.967 0.030 -0.136 ----- RESID 129 (E): -1.677 -0.260 ----- 0.777 -1.646 -0.198 RESID 130 (H): ----- 0.004 ----- 0.462 0.738 ----- RESID 131 (S): ----- 0.046 ----- 0.447 -2.298 ----- RESID 132 (S): ----- -0.077 2.379 -0.911 0.763 ----- RESID 133 (L): 1.012 0.080 1.659 1.134 -2.253 1.834 RESID 134 (G): -2.548 ----- -0.539 0.702 ----- 0.515 RESID 135 (H): -4.176 -0.140 ----- 0.291 3.247 -0.447 RESID 136 (A): ----- 0.154 2.608 1.653 -0.656 ----- RESID 137 (D): 0.888 -0.140 0.714 -0.873 -2.883 0.690 RESID 138 (L): 6.256 -0.270 0.477 -0.238 -0.889 0.465 RESID 139 (D): 1.921 0.004 2.233 2.753 -0.479 0.475 RESID 140 (A): -0.185 0.058 1.485 0.376 -0.944 0.310 RESID 141 (L): 2.506 -0.098 0.201 0.482 0.372 -0.080 RESID 142 (Q): 1.311 0.097 0.130 0.602 0.032 -0.274 RESID 143 (Q): -2.002 -0.177 -0.118 0.666 -0.691 -0.777 RESID 144 (N): -1.029 -0.017 -3.124 0.273 -0.569 -0.296 RESID 145 (P): ----- -0.126 0.430 1.195 0.084 ----- RESID 146 (Q): -3.521 0.152 ----- 0.403 2.151 -0.026 RESID 147 (P): ----- -0.275 0.096 0.652 -0.390 ----- RESID 148 (L): -5.141 0.384 -1.707 -1.113 3.296 -0.963 RESID 149 (I): -1.210 0.475 0.794 -0.404 3.306 -0.156 RESID 150 (F): -4.599 1.115 0.301 -0.133 2.040 0.012 RESID 151 (H): 4.105 0.388 0.133 1.592 2.655 1.614 RESID 152 (M): -1.788 0.384 -0.906 -0.429 2.762 1.193 RESID 153 (E): -1.083 0.135 -0.039 -1.430 -0.801 0.292 RESID 154 (M): -2.558 0.311 0.993 -0.673 -2.968 0.038 RESID 155 (L): 9.179 -0.243 1.031 1.760 -0.814 1.139 RESID 156 (K): -0.672 0.120 -0.670 0.759 -0.451 0.101 RESID 157 (V): 4.596 -0.101 1.468 1.209 -1.621 0.824 RESID 158 (E): -3.010 0.029 -0.290 0.079 1.178 0.330 RESID 159 (S): 1.034 -0.276 -0.883 1.920 -1.487 0.166 RESID 160 (P): ----- -0.357 0.647 0.207 0.838 ----- RESID 161 (G): -3.924 ----- 0.468 -0.111 ----- 0.058 RESID 162 (T): -9.232 0.108 -1.470 0.065 0.760 -0.428 RESID 163 (Y): -4.540 0.395 0.296 -2.428 1.473 -0.657 RESID 164 (Q): -0.739 0.012 0.375 0.921 -1.163 0.421 RESID 165 (Q): 3.533 -0.066 -0.672 0.256 0.837 0.257 DATA CS_STAT_INFO N RMS: 3.589 ppm Count: 144 Average Difference: -0.074 +/- 3.601 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 173 Average Difference: -0.029 +/- 0.377 ppm DATA CS_STAT_INFO C RMS: 1.193 ppm Count: 149 Average Difference: -0.225 +/- 1.175 ppm DATA CS_STAT_INFO CA RMS: 1.449 ppm Count: 160 Average Difference: -0.302 +/- 1.421 ppm DATA CS_STAT_INFO CB RMS: 1.870 ppm Count: 147 Average Difference: -0.271 +/- 1.856 ppm DATA CS_STAT_INFO HN RMS: 0.649 ppm Count: 144 Average Difference: -0.185 +/- 0.625 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 3.970 3.970 4.467 -0.497 RESID 2 (A): CA 51.900 51.900 52.042 -0.142 RESID 2 (A): CB 20.300 20.300 19.500 0.800 RESID 3 (D): HA 4.730 4.730 4.803 -0.073 RESID 3 (D): C 176.300 176.300 175.664 0.636 RESID 3 (D): CA 53.600 53.600 54.474 -0.874 RESID 3 (D): CB 41.500 41.500 40.658 0.842 RESID 4 (I): N 123.600 123.600 121.501 2.099 RESID 4 (I): HA 3.840 3.840 4.210 -0.370 RESID 4 (I): C 176.900 176.900 177.374 -0.474 RESID 4 (I): CA 63.800 63.800 61.233 2.567 RESID 4 (I): CB 38.500 38.500 39.146 -0.646 RESID 4 (I): H 8.430 8.430 8.214 0.216 RESID 5 (I): N 120.000 120.000 121.815 -1.815 RESID 5 (I): HA 3.740 3.740 3.662 0.078 RESID 5 (I): C 179.400 179.400 177.785 1.615 RESID 5 (I): CA 64.200 64.200 63.960 0.240 RESID 5 (I): CB 35.800 35.800 36.218 -0.418 RESID 5 (I): H 7.840 7.840 8.153 -0.313 RESID 6 (A): N 124.500 124.500 120.850 3.650 RESID 6 (A): HA 4.100 4.100 4.143 -0.043 RESID 6 (A): C 180.000 180.000 179.290 0.710 RESID 6 (A): CA 55.100 55.100 55.260 -0.160 RESID 6 (A): CB 18.500 18.500 18.061 0.439 RESID 6 (A): H 8.040 8.040 8.238 -0.198 RESID 7 (R): N 119.200 119.200 117.234 1.966 RESID 7 (R): HA 4.090 4.090 4.139 -0.049 RESID 7 (R): C 179.800 179.800 177.845 1.955 RESID 7 (R): CA 59.200 59.200 58.093 1.107 RESID 7 (R): CB 30.000 30.000 29.149 0.851 RESID 7 (R): H 8.080 8.080 8.009 0.071 RESID 8 (L): N 120.100 120.100 118.690 1.410 RESID 8 (L): HA 4.100 4.100 4.145 -0.045 RESID 8 (L): C 179.400 179.400 179.215 0.185 RESID 8 (L): CA 58.100 58.100 57.232 0.868 RESID 8 (L): CB 41.000 41.000 41.866 -0.866 RESID 8 (L): H 8.220 8.220 8.059 0.161 RESID 9 (R): N 120.700 120.700 119.325 1.375 RESID 9 (R): HA 4.010 4.010 4.252 -0.242 RESID 9 (R): C 180.800 180.800 178.508 2.292 RESID 9 (R): CA 59.800 59.800 58.629 1.171 RESID 9 (R): CB 29.800 29.800 29.620 0.180 RESID 9 (R): H 8.010 8.010 7.521 0.489 RESID 10 (E): N 119.700 119.700 117.203 2.497 RESID 10 (E): HA 4.150 4.150 4.224 -0.074 RESID 10 (E): C 176.900 176.900 177.026 -0.126 RESID 10 (E): CA 58.700 58.700 57.315 1.385 RESID 10 (E): CB 29.400 29.400 28.944 0.456 RESID 10 (E): H 7.970 7.970 7.982 -0.012 RESID 11 (D): N 117.800 117.800 119.848 -2.048 RESID 11 (D): HA 5.210 5.210 4.614 0.596 RESID 11 (D): C 177.000 177.000 176.570 0.430 RESID 11 (D): CA 53.300 53.300 54.466 -1.166 RESID 11 (D): CB 42.700 42.700 41.409 1.291 RESID 11 (D): H 7.630 7.630 7.586 0.044 RESID 12 (G): N 107.600 107.600 107.133 0.467 RESID 12 (G): C 173.800 173.800 174.513 -0.713 RESID 12 (G): CA 47.600 47.600 45.213 2.387 RESID 12 (G): H 8.010 8.010 7.607 0.403 RESID 13 (I): N 120.200 120.200 120.197 0.003 RESID 13 (I): HA 4.880 4.880 4.196 0.684 RESID 13 (I): C 175.000 175.000 173.834 1.166 RESID 13 (I): CA 60.400 60.400 60.540 -0.140 RESID 13 (I): CB 40.900 40.900 38.964 1.936 RESID 13 (I): H 8.000 8.000 7.539 0.461 RESID 14 (Q): N 126.100 126.100 121.822 4.278 RESID 14 (Q): HA 4.570 4.570 4.577 -0.007 RESID 14 (Q): C 174.900 174.900 173.927 0.973 RESID 14 (Q): CA 54.100 54.100 54.524 -0.424 RESID 14 (Q): CB 29.700 29.700 32.038 -2.338 RESID 14 (Q): H 9.130 9.130 8.261 0.869 RESID 15 (K): N 127.900 127.900 124.310 3.590 RESID 15 (K): HA 4.690 4.690 3.293 1.397 RESID 15 (K): C 174.600 174.600 174.896 -0.296 RESID 15 (K): CA 55.500 55.500 54.282 1.218 RESID 15 (K): CB 34.900 34.900 33.053 1.847 RESID 15 (K): H 8.670 8.670 8.107 0.563 RESID 16 (R): N 128.000 128.000 121.574 6.426 RESID 16 (R): HA 4.470 4.470 4.356 0.114 RESID 16 (R): C 174.900 174.900 173.887 1.013 RESID 16 (R): CA 55.000 55.000 55.562 -0.562 RESID 16 (R): CB 33.300 33.300 32.838 0.462 RESID 16 (R): H 8.800 8.800 7.866 0.934 RESID 17 (V): N 127.300 127.300 125.402 1.898 RESID 17 (V): HA 3.640 3.640 4.076 -0.436 RESID 17 (V): C 175.400 175.400 175.473 -0.073 RESID 17 (V): CA 64.700 64.700 61.626 3.074 RESID 17 (V): CB 31.600 31.600 33.223 -1.623 RESID 17 (V): H 9.080 9.080 8.374 0.706 RESID 18 (I): N 131.000 131.000 127.688 3.312 RESID 18 (I): HA 3.990 3.990 4.007 -0.017 RESID 18 (I): C 175.800 175.800 176.326 -0.526 RESID 18 (I): CA 61.900 61.900 63.409 -1.509 RESID 18 (I): CB 38.300 38.300 38.576 -0.276 RESID 18 (I): H 8.860 8.860 8.652 0.208 RESID 19 (Q): N 120.600 120.600 118.809 1.791 RESID 19 (Q): HA 4.570 4.570 4.563 0.007 RESID 19 (Q): C 174.200 174.200 174.496 -0.296 RESID 19 (Q): CA 54.700 54.700 54.403 0.297 RESID 19 (Q): CB 33.400 33.400 30.278 3.122 RESID 19 (Q): H 8.260 8.260 7.717 0.543 RESID 20 (E): N 126.600 126.600 125.570 1.030 RESID 20 (E): HA 4.150 4.150 4.245 -0.095 RESID 20 (E): C 177.800 177.800 176.672 1.128 RESID 20 (E): CA 57.100 57.100 56.988 0.112 RESID 20 (E): CB 30.100 30.100 30.064 0.036 RESID 20 (E): H 8.880 8.880 8.873 0.007 RESID 21 (G): N 109.100 109.100 113.747 -4.647 RESID 21 (G): C 171.600 171.600 174.222 -2.622 RESID 21 (G): CA 43.600 43.600 45.517 -1.917 RESID 21 (G): H 9.540 9.540 8.252 1.288 RESID 22 (R): N 117.200 117.200 119.910 -2.710 RESID 22 (R): HA 4.690 4.690 4.587 0.103 RESID 22 (R): C 176.200 176.200 177.404 -1.204 RESID 22 (R): CA 54.400 54.400 55.544 -1.144 RESID 22 (R): CB 33.200 33.200 31.101 2.099 RESID 22 (R): H 8.500 8.500 7.911 0.589 RESID 23 (G): N 108.200 108.200 106.772 1.428 RESID 23 (G): C 174.100 174.100 173.261 0.839 RESID 23 (G): CA 45.100 45.100 44.530 0.570 RESID 23 (G): H 8.600 8.600 7.872 0.728 RESID 24 (E): N 120.000 120.000 119.979 0.021 RESID 24 (E): HA 4.420 4.420 4.463 -0.043 RESID 24 (E): C 177.000 177.000 175.267 1.733 RESID 24 (E): CA 54.800 54.800 55.685 -0.885 RESID 24 (E): CB 30.900 30.900 30.933 -0.033 RESID 24 (E): H 8.510 8.510 8.148 0.362 RESID 25 (L): N 126.400 126.400 124.381 2.019 RESID 25 (L): HA 4.300 4.300 4.847 -0.547 RESID 25 (L): C 175.000 175.000 175.698 -0.698 RESID 25 (L): CA 54.100 54.100 51.672 2.428 RESID 25 (L): CB 42.200 42.200 41.702 0.498 RESID 25 (L): H 8.830 8.830 8.620 0.210 RESID 26 (P): HA 4.210 4.210 4.569 -0.359 RESID 26 (P): C 173.800 173.800 177.784 -3.984 RESID 26 (P): CA 62.400 62.400 62.014 0.386 RESID 26 (P): CB 31.300 31.300 32.919 -1.619 RESID 27 (D): N 118.700 118.700 120.429 -1.729 RESID 27 (D): HA 4.520 4.520 4.310 0.210 RESID 27 (D): C 176.800 176.800 176.486 0.314 RESID 27 (D): CA 54.000 54.000 56.032 -2.032 RESID 27 (D): CB 40.300 40.300 40.538 -0.238 RESID 27 (D): H 8.240 8.240 8.455 -0.215 RESID 28 (F): N 119.300 119.300 118.026 1.274 RESID 28 (F): HA 4.010 4.010 4.084 -0.074 RESID 28 (F): C 174.800 174.800 174.242 0.558 RESID 28 (F): CA 60.100 60.100 58.940 1.160 RESID 28 (F): CB 38.300 38.300 36.740 1.560 RESID 28 (F): H 8.030 8.030 7.779 0.251 RESID 29 (Q): N 117.700 117.700 117.798 -0.098 RESID 29 (Q): HA 4.420 4.420 4.680 -0.260 RESID 29 (Q): C 176.000 176.000 174.600 1.400 RESID 29 (Q): CA 55.000 55.000 54.068 0.932 RESID 29 (Q): CB 31.200 31.200 31.461 -0.261 RESID 29 (Q): H 8.220 8.220 7.810 0.410 RESID 30 (D): N 123.300 123.300 119.360 3.940 RESID 30 (D): HA 4.180 4.180 4.515 -0.335 RESID 30 (D): C 177.000 177.000 177.075 -0.075 RESID 30 (D): CA 56.600 56.600 54.904 1.696 RESID 30 (D): CB 40.100 40.100 39.766 0.334 RESID 30 (D): H 8.850 8.850 8.390 0.460 RESID 31 (G): N 110.900 110.900 112.002 -1.102 RESID 31 (G): C 175.500 175.500 173.063 2.437 RESID 31 (G): CA 45.100 45.100 44.687 0.413 RESID 31 (G): H 8.950 8.950 8.773 0.177 RESID 32 (T): N 123.400 123.400 115.955 7.445 RESID 32 (T): HA 4.430 4.430 4.202 0.228 RESID 32 (T): C 172.100 172.100 172.935 -0.835 RESID 32 (T): CA 65.600 65.600 62.012 3.588 RESID 32 (T): CB 69.400 69.400 70.217 -0.817 RESID 32 (T): H 8.600 8.600 7.353 1.247 RESID 33 (K): N 127.800 127.800 129.533 -1.733 RESID 33 (K): HA 5.040 5.040 4.507 0.533 RESID 33 (K): C 175.000 175.000 174.970 0.030 RESID 33 (K): CA 55.000 55.000 54.740 0.260 RESID 33 (K): CB 34.600 34.600 32.651 1.949 RESID 33 (K): H 9.140 9.140 8.107 1.033 RESID 34 (A): N 134.600 134.600 131.395 3.205 RESID 34 (A): HA 5.330 5.330 4.847 0.483 RESID 34 (A): C 175.100 175.100 176.080 -0.980 RESID 34 (A): CA 50.500 50.500 50.853 -0.353 RESID 34 (A): CB 21.700 21.700 20.402 1.298 RESID 34 (A): H 9.570 9.570 8.592 0.978 RESID 35 (T): N 120.100 120.100 123.042 -2.942 RESID 35 (T): HA 5.370 5.370 4.903 0.467 RESID 35 (T): C 173.800 173.800 173.599 0.201 RESID 35 (T): CA 61.900 61.900 61.991 -0.091 RESID 35 (T): CB 69.700 69.700 69.549 0.151 RESID 35 (T): H 9.090 9.090 8.580 0.510 RESID 36 (F): N 122.200 122.200 123.508 -1.308 RESID 36 (F): HA 5.460 5.460 5.087 0.373 RESID 36 (F): C 173.200 173.200 172.946 0.254 RESID 36 (F): CA 55.500 55.500 55.744 -0.244 RESID 36 (F): CB 41.600 41.600 40.865 0.734 RESID 36 (F): H 8.810 8.810 7.917 0.893 RESID 37 (H): N 118.700 118.700 117.931 0.769 RESID 37 (H): HA 5.310 5.310 5.024 0.286 RESID 37 (H): C 175.600 175.600 174.259 1.341 RESID 37 (H): CA 55.300 55.300 55.403 -0.103 RESID 37 (H): CB 34.400 34.400 33.913 0.487 RESID 37 (H): H 8.740 8.740 8.856 -0.116 RESID 38 (Y): N 118.000 118.000 117.307 0.693 RESID 38 (Y): HA 6.240 6.240 5.307 0.933 RESID 38 (Y): C 174.000 174.000 173.329 0.671 RESID 38 (Y): CA 55.700 55.700 56.082 -0.382 RESID 38 (Y): CB 44.300 44.300 41.572 2.728 RESID 38 (Y): H 9.530 9.530 8.815 0.715 RESID 39 (R): N 120.600 120.600 124.835 -4.235 RESID 39 (R): HA 5.360 5.360 4.694 0.666 RESID 39 (R): C 175.200 175.200 175.093 0.107 RESID 39 (R): CA 55.100 55.100 55.078 0.022 RESID 39 (R): CB 34.700 34.700 33.595 1.105 RESID 39 (R): H 9.340 9.340 8.333 1.007 RESID 40 (T): N 123.200 123.200 119.252 3.948 RESID 40 (T): HA 5.480 5.480 4.986 0.494 RESID 40 (T): C 173.600 173.600 173.778 -0.178 RESID 40 (T): CA 61.300 61.300 60.655 0.645 RESID 40 (T): CB 70.100 70.100 68.862 1.238 RESID 40 (T): H 9.220 9.220 8.073 1.147 RESID 41 (L): N 128.300 128.300 122.140 6.160 RESID 41 (L): HA 5.280 5.280 5.167 0.113 RESID 41 (L): C 176.700 176.700 175.036 1.664 RESID 41 (L): CA 53.700 53.700 53.201 0.499 RESID 41 (L): CB 44.800 44.800 45.871 -1.071 RESID 41 (L): H 9.770 9.770 8.345 1.425 RESID 42 (H): N 118.700 118.700 119.205 -0.505 RESID 42 (H): HA 4.420 4.420 4.674 -0.254 RESID 42 (H): C 175.700 175.700 176.461 -0.761 RESID 42 (H): CA 57.600 57.600 58.421 -0.821 RESID 42 (H): CB 31.500 31.500 30.917 0.583 RESID 42 (H): H 8.230 8.230 8.747 -0.517 RESID 43 (S): N 115.100 115.100 122.627 -7.527 RESID 43 (S): HA 4.370 4.370 4.284 0.086 RESID 43 (S): C 174.800 174.800 175.572 -0.772 RESID 43 (S): CA 57.900 57.900 61.289 -3.389 RESID 43 (S): CB 63.300 63.300 63.678 -0.378 RESID 43 (S): H 8.740 8.740 8.922 -0.182 RESID 44 (D): N 120.800 120.800 117.845 2.955 RESID 44 (D): HA 4.610 4.610 4.833 -0.223 RESID 44 (D): C 176.200 176.200 176.540 -0.340 RESID 44 (D): CA 53.100 53.100 54.413 -1.312 RESID 44 (D): CB 40.900 40.900 41.326 -0.426 RESID 44 (D): H 8.020 8.020 8.384 -0.364 RESID 45 (D): N 118.700 118.700 120.705 -2.005 RESID 45 (D): HA 4.360 4.360 4.406 -0.046 RESID 45 (D): C 177.400 177.400 177.234 0.166 RESID 45 (D): CA 56.300 56.300 56.455 -0.154 RESID 45 (D): CB 40.500 40.500 41.173 -0.673 RESID 45 (D): H 8.140 8.140 8.831 -0.691 RESID 46 (E): N 118.700 118.700 118.506 0.194 RESID 46 (E): HA 4.120 4.120 4.361 -0.241 RESID 46 (E): C 177.300 177.300 177.324 -0.024 RESID 46 (E): CA 57.800 57.800 56.674 1.126 RESID 46 (E): CB 29.700 29.700 30.081 -0.381 RESID 46 (E): H 8.290 8.290 8.424 -0.134 RESID 47 (G): N 109.200 109.200 107.953 1.247 RESID 47 (G): C 174.700 174.700 174.465 0.235 RESID 47 (G): CA 46.800 46.800 45.574 1.226 RESID 47 (G): H 8.000 8.000 8.481 -0.481 RESID 48 (T): N 117.500 117.500 113.644 3.856 RESID 48 (T): HA 3.940 3.940 4.461 -0.521 RESID 48 (T): C 174.500 174.500 174.036 0.464 RESID 48 (T): CA 64.200 64.200 60.330 3.870 RESID 48 (T): CB 68.800 68.800 70.300 -1.500 RESID 48 (T): H 8.730 8.730 7.677 1.053 RESID 49 (V): N 127.100 127.100 127.968 -0.868 RESID 49 (V): HA 4.180 4.180 4.088 0.092 RESID 49 (V): C 176.800 176.800 176.111 0.689 RESID 49 (V): CA 63.000 63.000 62.343 0.657 RESID 49 (V): CB 32.700 32.700 32.241 0.459 RESID 49 (V): H 8.560 8.560 8.560 -0.000 RESID 50 (L): N 129.000 129.000 126.926 2.074 RESID 50 (L): HA 4.390 4.390 4.588 -0.198 RESID 50 (L): C 175.700 175.700 176.630 -0.930 RESID 50 (L): CA 57.000 57.000 56.144 0.856 RESID 50 (L): CB 44.200 44.200 42.834 1.366 RESID 50 (L): H 9.270 9.270 8.417 0.853 RESID 51 (D): N 113.700 113.700 119.620 -5.920 RESID 51 (D): HA 5.090 5.090 4.848 0.242 RESID 51 (D): C 174.300 174.300 173.599 0.701 RESID 51 (D): CA 54.500 54.500 53.727 0.773 RESID 51 (D): CB 48.400 48.400 44.594 3.806 RESID 51 (D): H 7.360 7.360 7.905 -0.545 RESID 52 (D): N 120.000 120.000 118.806 1.194 RESID 52 (D): HA 5.160 5.160 4.674 0.486 RESID 52 (D): C 177.000 177.000 174.401 2.599 RESID 52 (D): CA 53.300 53.300 53.449 -0.149 RESID 52 (D): CB 43.400 43.400 43.263 0.137 RESID 52 (D): H 8.330 8.330 8.083 0.247 RESID 53 (S): N 123.900 123.900 119.020 4.880 RESID 53 (S): HA 4.430 4.430 4.503 -0.073 RESID 53 (S): C 177.300 177.300 175.663 1.637 RESID 53 (S): CA 62.700 62.700 60.247 2.453 RESID 53 (S): CB 61.200 61.200 64.681 -3.481 RESID 53 (S): H 8.930 8.930 8.145 0.785 RESID 54 (R): N 123.800 123.800 121.050 2.750 RESID 54 (R): HA 3.550 3.550 3.746 -0.196 RESID 54 (R): C 179.500 179.500 177.608 1.892 RESID 54 (R): CA 59.700 59.700 57.604 2.096 RESID 54 (R): CB 29.100 29.100 28.415 0.685 RESID 54 (R): H 8.430 8.430 7.816 0.614 RESID 55 (A): N 121.900 121.900 122.121 -0.221 RESID 55 (A): HA 4.100 4.100 4.082 0.018 RESID 55 (A): C 179.100 179.100 178.766 0.334 RESID 55 (A): CA 54.400 54.400 54.311 0.089 RESID 55 (A): CB 18.000 18.000 18.403 -0.403 RESID 55 (A): H 7.460 7.460 8.174 -0.714 RESID 56 (R): N 115.000 115.000 117.456 -2.456 RESID 56 (R): HA 4.430 4.430 4.314 0.116 RESID 56 (R): C 177.300 177.300 177.504 -0.204 RESID 56 (R): CA 56.700 56.700 55.957 0.743 RESID 56 (R): CB 30.900 30.900 30.924 -0.024 RESID 56 (R): H 7.490 7.490 7.572 -0.082 RESID 57 (G): N 106.700 106.700 108.915 -2.215 RESID 57 (G): C 173.600 173.600 174.741 -1.141 RESID 57 (G): CA 46.000 46.000 45.203 0.797 RESID 57 (G): H 7.750 7.750 7.743 0.007 RESID 58 (K): N 120.200 120.200 121.066 -0.866 RESID 58 (K): HA 4.850 4.850 4.887 -0.037 RESID 58 (K): C 172.900 172.900 174.620 -1.720 RESID 58 (K): CA 53.800 53.800 52.730 1.070 RESID 58 (K): CB 34.400 34.400 33.587 0.814 RESID 58 (K): H 7.580 7.580 7.813 -0.233 RESID 59 (P): HA 4.050 4.050 4.244 -0.194 RESID 59 (P): C 175.700 175.700 176.495 -0.795 RESID 59 (P): CA 62.400 62.400 61.974 0.426 RESID 59 (P): CB 31.400 31.400 32.137 -0.737 RESID 60 (M): N 121.300 121.300 119.820 1.480 RESID 60 (M): HA 4.350 4.350 4.690 -0.340 RESID 60 (M): C 173.400 173.400 174.783 -1.383 RESID 60 (M): CA 53.600 53.600 53.882 -0.282 RESID 60 (M): CB 31.900 31.900 33.384 -1.484 RESID 60 (M): H 8.300 8.300 8.418 -0.118 RESID 61 (E): N 119.700 119.700 118.335 1.365 RESID 61 (E): HA 5.190 5.190 4.473 0.717 RESID 61 (E): C 175.200 175.200 175.215 -0.015 RESID 61 (E): CA 54.000 54.000 55.962 -1.962 RESID 61 (E): CB 32.900 32.900 31.825 1.075 RESID 61 (E): H 7.480 7.480 8.325 -0.845 RESID 62 (L): N 124.200 124.200 126.831 -2.631 RESID 62 (L): HA 4.520 4.520 4.307 0.213 RESID 62 (L): C 174.200 174.200 174.618 -0.418 RESID 62 (L): CA 54.600 54.600 53.665 0.935 RESID 62 (L): CB 47.200 47.200 45.013 2.187 RESID 62 (L): H 9.000 9.000 8.323 0.677 RESID 63 (I): N 125.700 125.700 125.149 0.551 RESID 63 (I): HA 4.860 4.860 4.524 0.337 RESID 63 (I): C 176.200 176.200 176.056 0.144 RESID 63 (I): CA 59.600 59.600 59.594 0.006 RESID 63 (I): CB 37.600 37.600 39.384 -1.784 RESID 63 (I): H 8.710 8.710 8.368 0.342 RESID 64 (I): N 130.100 130.100 127.699 2.401 RESID 64 (I): HA 3.770 3.770 4.149 -0.379 RESID 64 (I): C 178.100 178.100 176.293 1.807 RESID 64 (I): CA 60.500 60.500 59.840 0.660 RESID 64 (I): CB 35.500 35.500 35.644 -0.144 RESID 64 (I): H 9.170 9.170 8.466 0.704 RESID 65 (G): N 117.300 117.300 116.862 0.438 RESID 65 (G): C 175.600 175.600 174.114 1.486 RESID 65 (G): CA 45.800 45.800 46.287 -0.487 RESID 65 (G): H 9.370 9.370 8.853 0.517 RESID 66 (K): N 119.500 119.500 117.830 1.670 RESID 66 (K): HA 4.500 4.500 4.488 0.012 RESID 66 (K): C 176.300 176.300 176.165 0.135 RESID 66 (K): CA 54.700 54.700 56.745 -2.045 RESID 66 (K): CB 31.000 31.000 33.045 -2.045 RESID 66 (K): H 7.900 7.900 8.261 -0.361 RESID 67 (K): N 119.100 119.100 119.186 -0.086 RESID 67 (K): HA 3.990 3.990 4.384 -0.394 RESID 67 (K): C 176.200 176.200 176.385 -0.185 RESID 67 (K): CA 56.200 56.200 56.974 -0.774 RESID 67 (K): CB 28.800 28.800 33.096 -4.296 RESID 67 (K): H 9.080 9.080 8.131 0.949 RESID 68 (F): N 121.700 121.700 119.740 1.960 RESID 68 (F): HA 4.390 4.390 4.400 -0.010 RESID 68 (F): C 177.700 177.700 176.559 1.141 RESID 68 (F): CA 59.700 59.700 58.591 1.109 RESID 68 (F): CB 40.100 40.100 40.553 -0.453 RESID 68 (F): H 8.310 8.310 8.153 0.157 RESID 69 (K): N 122.800 122.800 123.659 -0.859 RESID 69 (K): HA 3.710 3.710 4.317 -0.607 RESID 69 (K): C 173.900 173.900 175.950 -2.050 RESID 69 (K): CA 58.200 58.200 56.970 1.230 RESID 69 (K): CB 32.500 32.500 32.666 -0.166 RESID 69 (K): H 7.030 7.030 8.024 -0.994 RESID 70 (L): N 117.500 117.500 123.685 -6.185 RESID 70 (L): HA 4.900 4.900 4.798 0.102 RESID 70 (L): CA 50.600 50.600 52.251 -1.651 RESID 70 (L): CB 42.900 42.900 43.327 -0.427 RESID 70 (L): H 5.740 5.740 7.946 -2.206 RESID 71 (P): HA 4.410 4.410 4.691 -0.281 RESID 71 (P): C 179.300 179.300 178.348 0.952 RESID 71 (P): CA 65.800 65.800 64.360 1.440 RESID 71 (P): CB 32.300 32.300 32.157 0.142 RESID 72 (V): N 116.600 116.600 118.972 -2.372 RESID 72 (V): HA 4.030 4.030 3.723 0.307 RESID 72 (V): C 176.800 176.800 177.155 -0.355 RESID 72 (V): CA 64.200 64.200 65.608 -1.408 RESID 72 (V): CB 30.800 30.800 31.725 -0.925 RESID 72 (V): H 8.870 8.870 8.112 0.758 RESID 73 (W): N 119.900 119.900 119.012 0.888 RESID 73 (W): HA 4.200 4.200 4.230 -0.030 RESID 73 (W): C 177.700 177.700 178.525 -0.825 RESID 73 (W): CA 59.500 59.500 59.905 -0.405 RESID 73 (W): CB 28.300 28.300 28.535 -0.235 RESID 73 (W): H 7.800 7.800 7.949 -0.149 RESID 74 (E): N 118.000 118.000 117.491 0.509 RESID 74 (E): HA 3.590 3.590 4.047 -0.457 RESID 74 (E): C 177.100 177.100 179.043 -1.943 RESID 74 (E): CA 60.800 60.800 59.311 1.489 RESID 74 (E): CB 29.300 29.300 29.354 -0.054 RESID 74 (E): H 7.320 7.320 8.169 -0.849 RESID 75 (T): N 114.400 114.400 114.847 -0.447 RESID 75 (T): HA 3.600 3.600 4.048 -0.448 RESID 75 (T): CA 66.100 66.100 66.166 -0.066 RESID 75 (T): CB 68.800 68.800 68.891 -0.091 RESID 75 (T): H 7.450 7.450 7.587 -0.137 RESID 76 (I): N 112.600 112.600 116.843 -4.243 RESID 76 (I): H 7.830 7.830 7.670 0.160 RESID 77 (V): N 122.300 122.300 115.877 6.423 RESID 77 (V): HA 3.040 3.040 3.944 -0.904 RESID 77 (V): C 175.700 175.700 176.606 -0.906 RESID 77 (V): CA 66.200 66.200 62.141 4.059 RESID 77 (V): CB 30.700 30.700 30.793 -0.093 RESID 77 (V): H 7.720 7.720 7.431 0.289 RESID 78 (C): N 110.600 110.600 118.153 -7.553 RESID 78 (C): HA 2.130 2.130 2.889 -0.759 RESID 78 (C): C 172.800 172.800 175.719 -2.919 RESID 78 (C): CA 59.900 59.900 60.391 -0.490 RESID 78 (C): CB 26.100 26.100 26.937 -0.837 RESID 78 (C): H 6.270 6.270 7.593 -1.323 RESID 79 (T): N 106.300 106.300 110.565 -4.265 RESID 79 (T): HA 4.480 4.480 4.143 0.337 RESID 79 (T): C 174.400 174.400 173.929 0.471 RESID 79 (T): CA 61.100 61.100 62.937 -1.837 RESID 79 (T): CB 70.800 70.800 68.969 1.831 RESID 79 (T): H 7.000 7.000 7.810 -0.810 RESID 80 (M): N 122.800 122.800 121.305 1.495 RESID 80 (M): HA 4.630 4.630 4.817 -0.187 RESID 80 (M): C 173.300 173.300 174.555 -1.255 RESID 80 (M): CA 56.500 56.500 54.898 1.601 RESID 80 (M): CB 35.800 35.800 35.711 0.089 RESID 80 (M): H 7.440 7.440 7.117 0.323 RESID 81 (R): N 115.000 115.000 119.834 -4.834 RESID 81 (R): HA 4.380 4.380 4.724 -0.344 RESID 81 (R): C 177.300 177.300 176.039 1.261 RESID 81 (R): CA 55.100 55.100 54.010 1.090 RESID 81 (R): CB 33.700 33.700 32.402 1.298 RESID 81 (R): H 7.260 7.260 8.346 -1.086 RESID 82 (E): N 119.400 119.400 120.187 -0.787 RESID 82 (E): HA 3.470 3.470 4.145 -0.675 RESID 82 (E): C 176.300 176.300 177.035 -0.735 RESID 82 (E): CA 60.100 60.100 58.665 1.435 RESID 82 (E): CB 30.100 30.100 28.958 1.142 RESID 82 (E): H 8.760 8.760 8.404 0.356 RESID 83 (G): N 111.800 111.800 112.113 -0.313 RESID 83 (G): C 173.500 173.500 173.847 -0.347 RESID 83 (G): CA 45.500 45.500 44.981 0.519 RESID 83 (G): H 8.240 8.240 8.410 -0.170 RESID 84 (E): N 122.600 122.600 120.902 1.698 RESID 84 (E): HA 4.350 4.350 4.929 -0.579 RESID 84 (E): C 175.200 175.200 174.726 0.474 RESID 84 (E): CA 56.000 56.000 55.200 0.800 RESID 84 (E): CB 33.900 33.900 32.048 1.852 RESID 84 (E): H 7.890 7.890 7.988 -0.098 RESID 85 (I): N 123.800 123.800 125.890 -2.090 RESID 85 (I): HA 5.160 5.160 4.611 0.549 RESID 85 (I): C 175.700 175.700 174.049 1.651 RESID 85 (I): CA 60.400 60.400 60.211 0.189 RESID 85 (I): CB 39.900 39.900 39.476 0.424 RESID 85 (I): H 8.840 8.840 8.464 0.376 RESID 86 (A): N 129.100 129.100 130.585 -1.485 RESID 86 (A): HA 4.880 4.880 4.847 0.033 RESID 86 (A): C 173.600 173.600 174.796 -1.196 RESID 86 (A): CA 50.800 50.800 50.749 0.051 RESID 86 (A): CB 24.200 24.200 22.520 1.681 RESID 86 (A): H 9.110 9.110 8.475 0.635 RESID 87 (Q): N 116.800 116.800 122.652 -5.852 RESID 87 (Q): HA 5.470 5.470 5.014 0.456 RESID 87 (Q): C 174.900 174.900 174.700 0.200 RESID 87 (Q): CA 53.600 53.600 53.992 -0.392 RESID 87 (Q): CB 31.800 31.800 30.560 1.240 RESID 87 (Q): H 8.720 8.720 7.923 0.797 RESID 88 (F): N 120.100 120.100 118.099 2.001 RESID 88 (F): HA 5.250 5.250 4.936 0.314 RESID 88 (F): C 174.300 174.300 173.671 0.629 RESID 88 (F): CA 55.600 55.600 56.827 -1.226 RESID 88 (F): CB 41.100 41.100 40.755 0.345 RESID 88 (F): H 9.050 9.050 8.077 0.973 RESID 89 (L): N 129.500 129.500 117.817 11.683 RESID 89 (L): HA 4.850 4.850 5.448 -0.598 RESID 89 (L): C 176.600 176.600 176.519 0.081 RESID 89 (L): CA 55.200 55.200 54.206 0.994 RESID 89 (L): CB 42.300 42.300 42.250 0.050 RESID 89 (L): H 9.000 9.000 8.723 0.277 RESID 90 (C): N 127.300 127.300 119.563 7.737 RESID 90 (C): HA 5.130 5.130 4.758 0.372 RESID 90 (C): C 172.600 172.600 173.861 -1.261 RESID 90 (C): CA 58.800 58.800 58.595 0.205 RESID 90 (C): CB 30.500 30.500 31.716 -1.216 RESID 90 (C): H 9.210 9.210 8.194 1.016 RESID 91 (D): N 119.900 119.900 123.418 -3.518 RESID 91 (D): HA 4.520 4.520 4.682 -0.162 RESID 91 (D): C 175.900 175.900 177.520 -1.620 RESID 91 (D): CA 54.600 54.600 54.748 -0.148 RESID 91 (D): CB 43.000 43.000 42.539 0.461 RESID 91 (D): H 8.410 8.410 8.708 -0.298 RESID 92 (I): N 118.600 118.600 123.876 -5.276 RESID 92 (I): HA 3.480 3.480 3.851 -0.371 RESID 92 (I): C 177.900 177.900 176.904 0.996 RESID 92 (I): CA 65.500 65.500 62.594 2.906 RESID 92 (I): CB 38.800 38.800 37.199 1.601 RESID 92 (I): H 8.300 8.300 8.525 -0.225 RESID 93 (K): N 116.400 116.400 119.126 -2.726 RESID 93 (K): HA 4.110 4.110 3.891 0.219 RESID 93 (K): C 177.500 177.500 178.013 -0.513 RESID 93 (K): CA 58.800 58.800 58.911 -0.111 RESID 93 (K): CB 30.800 30.800 31.782 -0.982 RESID 93 (K): H 8.560 8.560 7.693 0.867 RESID 94 (H): N 115.700 115.700 115.919 -0.219 RESID 94 (H): HA 4.780 4.780 4.655 0.125 RESID 94 (H): C 178.400 178.400 176.806 1.594 RESID 94 (H): CA 57.800 57.800 58.135 -0.335 RESID 94 (H): CB 33.600 33.600 31.648 1.952 RESID 94 (H): H 7.880 7.880 7.834 0.046 RESID 95 (V): N 108.600 108.600 117.290 -8.690 RESID 95 (V): HA 4.800 4.800 4.284 0.516 RESID 95 (V): C 177.100 177.100 176.768 0.332 RESID 95 (V): CA 61.100 61.100 62.782 -1.682 RESID 95 (V): CB 32.800 32.800 30.826 1.974 RESID 95 (V): H 8.160 8.160 7.572 0.588 RESID 96 (V): N 125.000 125.000 121.847 3.153 RESID 96 (V): HA 3.990 3.990 3.962 0.028 RESID 96 (V): C 177.500 177.500 176.644 0.856 RESID 96 (V): CA 65.800 65.800 65.413 0.387 RESID 96 (V): CB 32.200 32.200 31.892 0.308 RESID 96 (V): H 7.440 7.440 7.695 -0.255 RESID 97 (L): N 116.800 116.800 112.883 3.917 RESID 97 (L): HA 4.530 4.530 4.618 -0.088 RESID 97 (L): C 177.300 177.300 177.827 -0.527 RESID 97 (L): CA 54.600 54.600 54.360 0.240 RESID 97 (L): CB 42.000 42.000 41.644 0.356 RESID 97 (L): H 8.590 8.590 7.803 0.787 RESID 98 (Y): N 119.500 119.500 123.211 -3.711 RESID 98 (Y): HA 3.860 3.860 4.287 -0.427 RESID 98 (Y): C 172.100 172.100 174.351 -2.251 RESID 98 (Y): CA 64.900 64.900 63.325 1.575 RESID 98 (Y): CB 36.900 36.900 35.944 0.956 RESID 98 (Y): H 8.180 8.180 7.494 0.686 RESID 99 (P): HA 4.000 4.000 4.103 -0.103 RESID 99 (P): C 176.800 176.800 177.658 -0.858 RESID 99 (P): CA 67.400 67.400 65.203 2.197 RESID 99 (P): CB 31.100 31.100 30.690 0.410 RESID 100 (L): N 114.900 114.900 117.051 -2.151 RESID 100 (L): HA 3.930 3.930 4.200 -0.270 RESID 100 (L): C 179.800 179.800 178.489 1.311 RESID 100 (L): CA 58.000 58.000 57.229 0.771 RESID 100 (L): CB 42.200 42.200 41.715 0.485 RESID 100 (L): H 6.990 6.990 6.913 0.077 RESID 101 (V): N 120.400 120.400 119.202 1.198 RESID 101 (V): HA 3.420 3.420 3.632 -0.212 RESID 101 (V): C 178.200 178.200 177.315 0.885 RESID 101 (V): CA 65.800 65.800 64.962 0.838 RESID 101 (V): CB 31.900 31.900 30.709 1.191 RESID 101 (V): H 7.650 7.650 7.776 -0.126 RESID 102 (A): N 123.400 123.400 123.081 0.319 RESID 102 (A): HA 3.690 3.690 3.787 -0.097 RESID 102 (A): C 179.600 179.600 178.773 0.827 RESID 102 (A): CA 55.000 55.000 54.934 0.066 RESID 102 (A): CB 18.100 18.100 18.065 0.035 RESID 102 (A): H 9.090 9.090 7.829 1.261 RESID 103 (K): N 117.600 117.600 114.063 3.537 RESID 103 (K): HA 3.460 3.460 4.289 -0.829 RESID 103 (K): C 178.300 178.300 176.305 1.995 RESID 103 (K): CA 60.700 60.700 56.376 4.324 RESID 103 (K): CB 32.200 32.200 31.004 1.196 RESID 103 (K): H 7.570 7.570 8.416 -0.846 RESID 104 (S): N 113.800 113.800 112.828 0.972 RESID 104 (S): HA 4.350 4.350 4.485 -0.135 RESID 104 (S): C 176.600 176.600 174.545 2.055 RESID 104 (S): CA 61.500 61.500 59.804 1.696 RESID 104 (S): CB 63.000 63.000 65.321 -2.321 RESID 104 (S): H 7.170 7.170 7.685 -0.515 RESID 105 (L): N 121.800 121.800 121.750 0.050 RESID 105 (L): HA 4.200 4.200 4.047 0.153 RESID 105 (L): C 179.700 179.700 177.635 2.065 RESID 105 (L): CA 57.400 57.400 57.670 -0.270 RESID 105 (L): CB 41.200 41.200 41.696 -0.496 RESID 105 (L): H 8.010 8.010 8.207 -0.197 RESID 106 (R): N 118.200 118.200 119.624 -1.424 RESID 106 (R): HA 4.090 4.090 4.241 -0.151 RESID 106 (R): C 177.500 177.500 177.452 0.048 RESID 106 (R): CA 58.800 58.800 57.980 0.820 RESID 106 (R): CB 31.100 31.100 30.480 0.620 RESID 106 (R): H 8.140 8.140 7.707 0.433 RESID 107 (N): N 117.900 117.900 116.617 1.283 RESID 107 (N): HA 4.690 4.690 4.587 0.103 RESID 107 (N): C 176.200 176.200 177.498 -1.298 RESID 107 (N): CA 54.200 54.200 55.674 -1.474 RESID 107 (N): CB 38.400 38.400 38.727 -0.327 RESID 107 (N): H 7.780 7.780 8.332 -0.552 RESID 108 (I): N 120.800 120.800 121.451 -0.651 RESID 108 (I): HA 4.100 4.100 3.747 0.353 RESID 108 (I): C 176.800 176.800 177.614 -0.814 RESID 108 (I): CA 62.700 62.700 62.648 0.052 RESID 108 (I): CB 38.500 38.500 36.225 2.275 RESID 108 (I): H 8.040 8.040 7.799 0.241 RESID 109 (A): N 125.800 125.800 120.863 4.937 RESID 109 (A): HA 4.370 4.370 4.100 0.270 RESID 109 (A): C 177.900 177.900 178.694 -0.794 RESID 109 (A): CA 53.100 53.100 53.239 -0.140 RESID 109 (A): CB 19.200 19.200 18.020 1.180 RESID 109 (A): H 8.110 8.110 7.536 0.574 RESID 110 (V): N 116.500 116.500 118.912 -2.412 RESID 110 (V): HA 4.240 4.240 3.588 0.652 RESID 110 (V): C 176.700 176.700 176.611 0.089 RESID 110 (V): CA 62.300 62.300 64.735 -2.435 RESID 110 (V): CB 32.500 32.500 32.151 0.349 RESID 110 (V): H 7.900 7.900 7.435 0.465 RESID 111 (G): N 111.700 111.700 104.386 7.314 RESID 111 (G): C 174.000 174.000 172.465 1.535 RESID 111 (G): CA 45.500 45.500 45.230 0.271 RESID 111 (G): H 8.300 8.300 7.620 0.680 RESID 112 (K): N 120.400 120.400 122.623 -2.223 RESID 112 (K): HA 4.350 4.350 4.650 -0.300 RESID 112 (K): C 176.000 176.000 175.275 0.725 RESID 112 (K): CA 55.800 55.800 55.017 0.783 RESID 112 (K): CB 33.500 33.500 33.470 0.030 RESID 112 (K): H 8.140 8.140 8.373 -0.233 RESID 113 (D): N 123.200 123.200 122.047 1.153 RESID 113 (D): HA 4.840 4.840 4.385 0.455 RESID 113 (D): C 175.500 175.500 175.810 -0.310 RESID 113 (D): CA 52.300 52.300 55.545 -3.245 RESID 113 (D): CB 41.600 41.600 40.916 0.684 RESID 113 (D): H 8.490 8.490 8.429 0.061 RESID 114 (P): HA 4.410 4.410 4.271 0.139 RESID 114 (P): C 177.400 177.400 177.457 -0.057 RESID 114 (P): CA 64.000 64.000 65.365 -1.365 RESID 114 (P): CB 32.200 32.200 32.028 0.172 RESID 115 (L): N 119.800 119.800 118.228 1.572 RESID 115 (L): HA 4.290 4.290 4.284 0.006 RESID 115 (L): C 177.700 177.700 177.600 0.100 RESID 115 (L): CA 55.000 55.000 55.790 -0.790 RESID 115 (L): CB 41.500 41.500 41.603 -0.103 RESID 115 (L): H 8.420 8.420 7.511 0.909 RESID 116 (E): N 121.000 121.000 119.053 1.947 RESID 116 (E): HA 4.120 4.120 4.119 0.001 RESID 116 (E): C 177.400 177.400 176.307 1.093 RESID 116 (E): CA 57.700 57.700 56.709 0.991 RESID 116 (E): CB 30.000 30.000 28.997 1.003 RESID 116 (E): H 7.960 7.960 8.664 -0.704 RESID 117 (G): N 110.400 110.400 106.581 3.819 RESID 117 (G): C 174.500 174.500 174.168 0.332 RESID 117 (G): CA 45.600 45.600 45.439 0.161 RESID 117 (G): H 8.530 8.530 8.199 0.331 RESID 118 (Q): N 119.200 119.200 119.001 0.199 RESID 118 (Q): HA 4.350 4.350 4.293 0.057 RESID 118 (Q): CA 56.000 56.000 55.366 0.634 RESID 118 (Q): CB 29.500 29.500 27.861 1.639 RESID 118 (Q): H 8.110 8.110 8.455 -0.345 RESID 120 (H): HA 4.490 4.490 4.763 -0.273 RESID 120 (H): CA 59.000 59.000 55.532 3.468 RESID 120 (H): CB 28.200 28.200 31.846 -3.647 RESID 121 (C): C 177.700 177.700 176.231 1.469 RESID 122 (C): N 120.900 120.900 119.888 1.012 RESID 122 (C): HA 4.700 4.700 4.568 0.132 RESID 122 (C): CA 52.200 52.200 59.396 -7.196 RESID 122 (C): CB 42.600 42.600 28.472 14.128 RESID 122 (C): H 8.020 8.020 8.649 -0.629 RESID 123 (G): C 174.200 174.200 173.251 0.949 RESID 123 (G): CA 45.400 45.400 44.672 0.728 RESID 124 (V): N 119.700 119.700 121.844 -2.144 RESID 124 (V): HA 4.070 4.070 4.308 -0.238 RESID 124 (V): C 176.300 176.300 173.885 2.415 RESID 124 (V): CA 62.800 62.800 61.245 1.555 RESID 124 (V): CB 32.600 32.600 30.885 1.715 RESID 124 (V): H 8.040 8.040 7.511 0.529 RESID 125 (A): N 126.900 126.900 128.567 -1.667 RESID 125 (A): HA 4.240 4.240 4.383 -0.143 RESID 125 (A): C 177.800 177.800 175.525 2.275 RESID 125 (A): CA 53.000 53.000 52.278 0.722 RESID 125 (A): CB 19.000 19.000 20.456 -1.456 RESID 125 (A): H 8.420 8.420 7.947 0.473 RESID 126 (Q): N 118.900 118.900 117.008 1.892 RESID 126 (Q): HA 4.270 4.270 4.139 0.131 RESID 126 (Q): CA 56.200 56.200 56.367 -0.167 RESID 126 (Q): CB 29.400 29.400 28.212 1.188 RESID 126 (Q): H 8.220 8.220 8.169 0.051 RESID 128 (R): HA 4.290 4.290 4.580 -0.290 RESID 128 (R): C 176.300 176.300 174.490 1.810 RESID 128 (R): CA 56.500 56.500 56.592 -0.092 RESID 128 (R): CB 31.100 31.100 32.191 -1.091 RESID 129 (E): N 121.400 121.400 125.752 -4.352 RESID 129 (E): HA 4.200 4.200 4.611 -0.411 RESID 129 (E): CA 56.900 56.900 56.566 0.334 RESID 129 (E): CB 30.300 30.300 30.600 -0.300 RESID 129 (E): H 8.450 8.450 8.657 -0.207 RESID 130 (H): HA 4.620 4.620 4.796 -0.176 RESID 130 (H): CA 56.400 56.400 55.433 0.967 RESID 130 (H): CB 31.200 31.200 29.676 1.524 RESID 131 (S): HA 4.610 4.610 4.537 0.073 RESID 131 (S): CA 58.300 58.300 58.016 0.284 RESID 131 (S): CB 61.900 61.900 65.063 -3.163 RESID 132 (S): HA 4.520 4.520 4.703 -0.183 RESID 132 (S): C 175.400 175.400 172.921 2.479 RESID 132 (S): CA 58.200 58.200 58.175 0.025 RESID 132 (S): CB 63.900 63.900 63.862 0.038 RESID 133 (L): N 126.800 126.800 127.947 -1.147 RESID 133 (L): HA 4.350 4.350 4.704 -0.354 RESID 133 (L): C 178.000 178.000 176.654 1.346 RESID 133 (L): CA 55.600 55.600 53.818 1.782 RESID 133 (L): CB 42.500 42.500 43.166 -0.666 RESID 133 (L): H 9.620 9.620 8.409 1.211 RESID 134 (G): N 108.200 108.200 107.299 0.901 RESID 134 (G): C 173.200 173.200 175.220 -2.020 RESID 134 (G): CA 45.200 45.200 45.594 -0.394 RESID 134 (G): H 8.670 8.670 8.253 0.417 RESID 135 (H): N 117.400 117.400 116.375 1.025 RESID 135 (H): HA 4.800 4.800 4.286 0.514 RESID 135 (H): CA 54.800 54.800 58.059 -3.259 RESID 135 (H): CB 33.400 33.400 29.099 4.301 RESID 135 (H): H 7.460 7.460 8.314 -0.854 RESID 136 (A): HA 4.220 4.220 3.982 0.238 RESID 136 (A): C 179.700 179.700 177.516 2.184 RESID 136 (A): CA 55.600 55.600 53.883 1.717 RESID 136 (A): CB 18.500 18.500 18.511 -0.011 RESID 137 (D): N 117.900 117.900 118.201 -0.301 RESID 137 (D): HA 4.380 4.380 4.545 -0.165 RESID 137 (D): C 179.100 179.100 177.634 1.466 RESID 137 (D): CA 56.000 56.000 56.285 -0.285 RESID 137 (D): CB 38.000 38.000 41.086 -3.086 RESID 137 (D): H 9.040 9.040 8.667 0.373 RESID 138 (L): N 123.000 123.000 115.660 7.340 RESID 138 (L): HA 4.200 4.200 4.453 -0.253 RESID 138 (L): C 178.800 178.800 178.278 0.522 RESID 138 (L): CA 57.000 57.000 56.884 0.116 RESID 138 (L): CB 41.300 41.300 41.870 -0.570 RESID 138 (L): H 7.980 7.980 8.002 -0.022 RESID 139 (D): N 120.800 120.800 120.137 0.663 RESID 139 (D): HA 4.480 4.480 4.519 -0.039 RESID 139 (D): C 179.200 179.200 176.963 2.237 RESID 139 (D): CA 57.700 57.700 55.817 1.883 RESID 139 (D): CB 39.800 39.800 40.658 -0.858 RESID 139 (D): H 8.560 8.560 8.243 0.317 RESID 140 (A): N 122.100 122.100 120.582 1.518 RESID 140 (A): HA 4.190 4.190 4.143 0.047 RESID 140 (A): C 180.500 180.500 179.182 1.318 RESID 140 (A): CA 55.200 55.200 54.542 0.658 RESID 140 (A): CB 17.900 17.900 18.520 -0.620 RESID 140 (A): H 7.930 7.930 8.177 -0.247 RESID 141 (L): N 119.100 119.100 116.894 2.206 RESID 141 (L): HA 4.180 4.180 4.261 -0.081 RESID 141 (L): C 178.400 178.400 178.357 0.043 RESID 141 (L): CA 56.900 56.900 56.665 0.235 RESID 141 (L): CB 42.200 42.200 41.725 0.475 RESID 141 (L): H 7.390 7.390 7.470 -0.080 RESID 142 (Q): N 117.100 117.100 115.463 1.637 RESID 142 (Q): HA 4.110 4.110 4.020 0.090 RESID 142 (Q): C 177.900 177.900 177.808 0.092 RESID 142 (Q): CA 58.600 58.600 57.946 0.654 RESID 142 (Q): CB 28.800 28.800 28.773 0.027 RESID 142 (Q): H 8.040 8.040 8.379 -0.339 RESID 143 (Q): N 115.000 115.000 116.423 -1.423 RESID 143 (Q): HA 4.150 4.150 4.321 -0.171 RESID 143 (Q): C 176.100 176.100 175.893 0.207 RESID 143 (Q): CA 57.200 57.200 56.387 0.813 RESID 143 (Q): CB 29.400 29.400 29.937 -0.537 RESID 143 (Q): H 7.480 7.480 8.209 -0.729 RESID 144 (N): N 116.000 116.000 117.053 -1.053 RESID 144 (N): HA 5.110 5.110 5.118 -0.008 RESID 144 (N): C 169.800 169.800 172.894 -3.094 RESID 144 (N): CA 51.100 51.100 50.862 0.238 RESID 144 (N): CB 39.700 39.700 40.112 -0.412 RESID 144 (N): H 7.690 7.690 8.007 -0.317 RESID 145 (P): HA 4.580 4.580 4.642 -0.062 RESID 145 (P): C 176.200 176.200 175.778 0.422 RESID 145 (P): CA 64.200 64.200 63.204 0.996 RESID 145 (P): CB 32.700 32.700 32.291 0.409 RESID 146 (Q): N 118.600 118.600 121.599 -2.999 RESID 146 (Q): HA 4.810 4.810 4.735 0.075 RESID 146 (Q): CA 53.000 53.000 52.859 0.141 RESID 146 (Q): CB 32.200 32.200 30.516 1.684 RESID 146 (Q): H 8.190 8.190 7.987 0.203 RESID 147 (P): HA 4.410 4.410 4.753 -0.343 RESID 147 (P): C 176.200 176.200 175.771 0.429 RESID 147 (P): CA 63.700 63.700 62.841 0.859 RESID 147 (P): CB 32.300 32.300 32.670 -0.370 RESID 148 (L): N 118.100 118.100 123.348 -5.248 RESID 148 (L): HA 4.850 4.850 4.544 0.306 RESID 148 (L): C 175.000 175.000 176.797 -1.797 RESID 148 (L): CA 52.500 52.500 53.329 -0.829 RESID 148 (L): CB 46.900 46.900 44.094 2.806 RESID 148 (L): H 7.210 7.210 8.144 -0.934 RESID 149 (I): N 119.200 119.200 120.718 -1.518 RESID 149 (I): HA 4.860 4.860 4.255 0.605 RESID 149 (I): C 175.500 175.500 174.661 0.839 RESID 149 (I): CA 59.500 59.500 60.040 -0.540 RESID 149 (I): CB 40.300 40.300 37.000 3.300 RESID 149 (I): H 8.430 8.430 8.487 -0.057 RESID 150 (F): N 122.900 122.900 127.602 -4.702 RESID 150 (F): HA 5.790 5.790 4.674 1.116 RESID 150 (F): C 174.900 174.900 175.030 -0.130 RESID 150 (F): CA 56.100 56.100 56.345 -0.245 RESID 150 (F): CB 40.700 40.700 38.726 1.974 RESID 150 (F): H 8.870 8.870 8.562 0.308 RESID 151 (H): N 130.500 130.500 126.955 3.545 RESID 151 (H): HA 5.060 5.060 4.674 0.386 RESID 151 (H): C 174.500 174.500 174.629 -0.129 RESID 151 (H): CA 56.500 56.500 54.657 1.843 RESID 151 (H): CB 32.900 32.900 29.713 3.187 RESID 151 (H): H 10.150 10.150 8.634 1.516 RESID 152 (M): N 125.100 125.100 126.430 -1.330 RESID 152 (M): HA 5.430 5.430 4.985 0.445 RESID 152 (M): C 174.000 174.000 175.448 -1.448 RESID 152 (M): CA 53.600 53.600 54.732 -1.132 RESID 152 (M): CB 37.400 37.400 33.460 3.940 RESID 152 (M): H 9.170 9.170 7.799 1.371 RESID 153 (E): N 122.400 122.400 123.888 -1.488 RESID 153 (E): HA 5.060 5.060 4.797 0.263 RESID 153 (E): C 175.200 175.200 175.172 0.028 RESID 153 (E): CA 53.900 53.900 55.239 -1.339 RESID 153 (E): CB 31.600 31.600 32.569 -0.969 RESID 153 (E): H 9.000 9.000 8.793 0.207 RESID 154 (M): N 125.100 125.100 127.746 -2.646 RESID 154 (M): HA 4.810 4.810 4.513 0.297 RESID 154 (M): C 175.900 175.900 174.914 0.986 RESID 154 (M): CA 55.000 55.000 55.621 -0.621 RESID 154 (M): CB 30.300 30.300 33.267 -2.967 RESID 154 (M): H 8.810 8.810 8.669 0.141 RESID 155 (L): N 132.100 132.100 123.505 8.595 RESID 155 (L): HA 4.530 4.530 4.805 -0.275 RESID 155 (L): C 177.700 177.700 176.765 0.935 RESID 155 (L): CA 56.800 56.800 54.856 1.944 RESID 155 (L): CB 42.100 42.100 43.063 -0.963 RESID 155 (L): H 9.290 9.290 8.141 1.149 RESID 156 (K): N 116.500 116.500 118.927 -2.427 RESID 156 (K): HA 4.670 4.670 4.559 0.111 RESID 156 (K): C 173.200 173.200 173.894 -0.694 RESID 156 (K): CA 56.000 56.000 55.503 0.497 RESID 156 (K): CB 36.300 36.300 37.010 -0.710 RESID 156 (K): H 7.920 7.920 7.802 0.118 RESID 157 (V): N 124.800 124.800 121.230 3.570 RESID 157 (V): HA 4.700 4.700 4.871 -0.171 RESID 157 (V): C 175.500 175.500 174.118 1.382 RESID 157 (V): CA 62.500 62.500 61.514 0.986 RESID 157 (V): CB 33.600 33.600 34.918 -1.318 RESID 157 (V): H 9.230 9.230 8.466 0.764 RESID 158 (E): N 126.300 126.300 127.314 -1.014 RESID 158 (E): HA 4.760 4.760 4.743 0.017 RESID 158 (E): C 175.000 175.000 174.926 0.074 RESID 158 (E): CA 54.600 54.600 54.368 0.232 RESID 158 (E): CB 34.000 34.000 33.085 0.915 RESID 158 (E): H 9.050 9.050 8.549 0.501 RESID 159 (S): N 120.600 120.600 116.034 4.566 RESID 159 (S): HA 4.430 4.430 4.667 -0.237 RESID 159 (S): C 171.900 171.900 172.691 -0.791 RESID 159 (S): CA 58.400 58.400 56.047 2.353 RESID 159 (S): CB 61.900 61.900 63.811 -1.911 RESID 159 (S): H 8.840 8.840 8.359 0.481 RESID 160 (P): HA 4.290 4.290 4.569 -0.279 RESID 160 (P): C 177.400 177.400 176.845 0.555 RESID 160 (P): CA 64.200 64.200 63.738 0.462 RESID 160 (P): CB 31.700 31.700 30.756 0.944 RESID 161 (G): N 110.400 110.400 114.442 -4.042 RESID 161 (G): C 175.600 175.600 175.281 0.319 RESID 161 (G): CA 45.400 45.400 45.620 -0.220 RESID 161 (G): H 8.440 8.440 8.495 -0.055 RESID 162 (T): N 108.200 108.200 118.644 -10.444 RESID 162 (T): HA 4.470 4.470 4.462 0.008 RESID 162 (T): C 173.400 173.400 175.251 -1.851 RESID 162 (T): CA 62.400 62.400 62.484 -0.084 RESID 162 (T): CB 70.300 70.300 69.923 0.377 RESID 162 (T): H 7.600 7.600 7.989 -0.389 RESID 163 (Y): N 117.900 117.900 122.810 -4.910 RESID 163 (Y): HA 4.940 4.940 4.463 0.477 RESID 163 (Y): C 174.300 174.300 174.823 -0.523 RESID 163 (Y): CA 54.700 54.700 56.892 -2.192 RESID 163 (Y): CB 40.300 40.300 38.105 2.195 RESID 163 (Y): H 7.070 7.070 7.742 -0.672 RESID 164 (Q): N 121.900 121.900 125.730 -3.830 RESID 164 (Q): HA 4.260 4.260 4.291 -0.031 RESID 164 (Q): C 175.500 175.500 175.027 0.473 RESID 164 (Q): CA 55.700 55.700 55.276 0.424 RESID 164 (Q): CB 29.500 29.500 29.986 -0.486 RESID 164 (Q): H 8.720 8.720 8.502 0.218 RESID 165 (Q): N 125.000 125.000 123.895 1.105 RESID 165 (Q): HA 4.390 4.390 4.601 -0.211 RESID 165 (Q): C 174.600 174.600 175.936 -1.336 RESID 165 (Q): CA 55.900 55.900 55.481 0.419 RESID 165 (Q): CB 30.200 30.200 30.452 -0.252 RESID 165 (Q): H 8.640 8.640 8.363 0.277 N HA C CA CB H RESID 3 (D): ----- -0.073 0.636 -0.874 0.842 ----- RESID 4 (I): 2.099 -0.370 -0.474 2.567 -0.646 0.216 RESID 5 (I): -1.815 0.078 1.615 0.240 -0.418 -0.313 RESID 6 (A): 3.650 -0.043 0.710 -0.160 0.439 -0.198 RESID 7 (R): 1.966 -0.049 1.955 1.107 0.851 0.071 RESID 8 (L): 1.410 -0.045 0.185 0.868 -0.866 0.161 RESID 9 (R): 1.375 -0.242 2.292 1.171 0.180 0.489 RESID 10 (E): 2.497 -0.074 -0.126 1.385 0.456 -0.012 RESID 11 (D): -2.048 0.596 0.430 -1.166 1.291 0.044 RESID 12 (G): 0.467 ----- -0.713 2.387 ----- 0.403 RESID 13 (I): 0.003 0.684 1.166 -0.140 1.936 0.461 RESID 14 (Q): 4.278 -0.007 0.973 -0.424 -2.338 0.869 RESID 15 (K): 3.590 1.397 -0.296 1.218 1.847 0.563 RESID 16 (R): 6.426 0.114 1.013 -0.562 0.462 0.934 RESID 17 (V): 1.898 -0.436 -0.073 3.074 -1.623 0.706 RESID 18 (I): 3.312 -0.017 -0.526 -1.509 -0.276 0.208 RESID 19 (Q): 1.791 0.007 -0.296 0.297 3.122 0.543 RESID 20 (E): 1.030 -0.095 1.128 0.112 0.036 0.007 RESID 21 (G): -4.647 ----- -2.622 -1.917 ----- 1.288 RESID 22 (R): -2.710 0.103 -1.204 -1.144 2.099 0.589 RESID 23 (G): 1.428 ----- 0.839 0.570 ----- 0.728 RESID 24 (E): 0.021 -0.043 1.733 -0.885 -0.033 0.362 RESID 25 (L): 2.019 -0.547 -0.698 2.428 0.498 0.210 RESID 26 (P): ----- -0.359 -3.984 0.386 -1.619 ----- RESID 27 (D): -1.729 0.210 0.314 -2.032 -0.238 -0.215 RESID 28 (F): 1.274 -0.074 0.558 1.160 1.560 0.251 RESID 29 (Q): -0.098 -0.260 1.400 0.932 -0.261 0.410 RESID 30 (D): 3.940 -0.335 -0.075 1.696 0.334 0.460 RESID 31 (G): -1.102 ----- 2.437 0.413 ----- 0.177 RESID 32 (T): 7.445 0.228 -0.835 3.588 -0.817 1.247 RESID 33 (K): -1.733 0.533 0.030 0.260 1.949 1.033 RESID 34 (A): 3.205 0.483 -0.980 -0.353 1.298 0.978 RESID 35 (T): -2.942 0.467 0.201 -0.091 0.151 0.510 RESID 36 (F): -1.308 0.373 0.254 -0.244 0.734 0.893 RESID 37 (H): 0.769 0.286 1.341 -0.103 0.487 -0.116 RESID 38 (Y): 0.693 0.933 0.671 -0.382 2.728 0.715 RESID 39 (R): -4.235 0.666 0.107 0.022 1.105 1.007 RESID 40 (T): 3.948 0.494 -0.178 0.645 1.238 1.147 RESID 41 (L): 6.160 0.113 1.664 0.499 -1.071 1.425 RESID 42 (H): -0.505 -0.254 -0.761 -0.821 0.583 -0.517 RESID 43 (S): -7.527 0.086 -0.772 -3.389 -0.378 -0.182 RESID 44 (D): 2.955 -0.223 -0.340 -1.312 -0.426 -0.364 RESID 45 (D): -2.005 -0.046 0.166 -0.154 -0.673 -0.691 RESID 46 (E): 0.194 -0.241 -0.024 1.126 -0.381 -0.134 RESID 47 (G): 1.247 ----- 0.235 1.226 ----- -0.481 RESID 48 (T): 3.856 -0.521 0.464 3.870 -1.500 1.053 RESID 49 (V): -0.868 0.092 0.689 0.657 0.459 -0.000 RESID 50 (L): 2.074 -0.198 -0.930 0.856 1.366 0.853 RESID 51 (D): -5.920 0.242 0.701 0.773 3.806 -0.545 RESID 52 (D): 1.194 0.486 2.599 -0.149 0.137 0.247 RESID 53 (S): 4.880 -0.073 1.637 2.453 -3.481 0.785 RESID 54 (R): 2.750 -0.196 1.892 2.096 0.685 0.614 RESID 55 (A): -0.221 0.018 0.334 0.089 -0.403 -0.714 RESID 56 (R): -2.456 0.116 -0.204 0.743 -0.024 -0.082 RESID 57 (G): -2.215 ----- -1.141 0.797 ----- 0.007 RESID 58 (K): -0.866 -0.037 -1.720 1.070 0.814 -0.233 RESID 59 (P): ----- -0.194 -0.795 0.426 -0.737 ----- RESID 60 (M): 1.480 -0.340 -1.383 -0.282 -1.484 -0.118 RESID 61 (E): 1.365 0.717 -0.015 -1.962 1.075 -0.845 RESID 62 (L): -2.631 0.213 -0.418 0.935 2.187 0.677 RESID 63 (I): 0.551 0.337 0.144 0.006 -1.784 0.342 RESID 64 (I): 2.401 -0.379 1.807 0.660 -0.144 0.704 RESID 65 (G): 0.438 ----- 1.486 -0.487 ----- 0.517 RESID 66 (K): 1.670 0.012 0.135 -2.045 -2.045 -0.361 RESID 67 (K): -0.086 -0.394 -0.185 -0.774 -4.296 0.949 RESID 68 (F): 1.960 -0.010 1.141 1.109 -0.453 0.157 RESID 69 (K): -0.859 -0.607 -2.050 1.230 -0.166 -0.994 RESID 70 (L): -6.185 0.102 ----- -1.651 -0.427 -2.206 RESID 71 (P): ----- -0.281 0.952 1.440 0.142 ----- RESID 72 (V): -2.372 0.307 -0.355 -1.408 -0.925 0.758 RESID 73 (W): 0.888 -0.030 -0.825 -0.405 -0.235 -0.149 RESID 74 (E): 0.509 -0.457 -1.943 1.489 -0.054 -0.849 RESID 75 (T): -0.447 -0.448 ----- -0.066 -0.091 -0.137 RESID 76 (I): -4.243 ----- ----- ----- ----- 0.160 RESID 77 (V): 6.423 -0.904 -0.906 4.059 -0.093 0.289 RESID 78 (C): -7.553 -0.759 -2.919 -0.490 -0.837 -1.323 RESID 79 (T): -4.265 0.337 0.471 -1.837 1.831 -0.810 RESID 80 (M): 1.495 -0.187 -1.255 1.601 0.089 0.323 RESID 81 (R): -4.834 -0.344 1.261 1.090 1.298 -1.086 RESID 82 (E): -0.787 -0.675 -0.735 1.435 1.142 0.356 RESID 83 (G): -0.313 ----- -0.347 0.519 ----- -0.170 RESID 84 (E): 1.698 -0.579 0.474 0.800 1.852 -0.098 RESID 85 (I): -2.090 0.549 1.651 0.189 0.424 0.376 RESID 86 (A): -1.485 0.033 -1.196 0.051 1.681 0.635 RESID 87 (Q): -5.852 0.456 0.200 -0.392 1.240 0.797 RESID 88 (F): 2.001 0.314 0.629 -1.226 0.345 0.973 RESID 89 (L): 11.683 -0.598 0.081 0.994 0.050 0.277 RESID 90 (C): 7.737 0.372 -1.261 0.205 -1.216 1.016 RESID 91 (D): -3.518 -0.162 -1.620 -0.148 0.461 -0.298 RESID 92 (I): -5.276 -0.371 0.996 2.906 1.601 -0.225 RESID 93 (K): -2.726 0.219 -0.513 -0.111 -0.982 0.867 RESID 94 (H): -0.219 0.125 1.594 -0.335 1.952 0.046 RESID 95 (V): -8.690 0.516 0.332 -1.682 1.974 0.588 RESID 96 (V): 3.153 0.028 0.856 0.387 0.308 -0.255 RESID 97 (L): 3.917 -0.088 -0.527 0.240 0.356 0.787 RESID 98 (Y): -3.711 -0.427 -2.251 1.575 0.956 0.686 RESID 99 (P): ----- -0.103 -0.858 2.197 0.410 ----- RESID 100 (L): -2.151 -0.270 1.311 0.771 0.485 0.077 RESID 101 (V): 1.198 -0.212 0.885 0.838 1.191 -0.126 RESID 102 (A): 0.319 -0.097 0.827 0.066 0.035 1.261 RESID 103 (K): 3.537 -0.829 1.995 4.324 1.196 -0.846 RESID 104 (S): 0.972 -0.135 2.055 1.696 -2.321 -0.515 RESID 105 (L): 0.050 0.153 2.065 -0.270 -0.496 -0.197 RESID 106 (R): -1.424 -0.151 0.048 0.820 0.620 0.433 RESID 107 (N): 1.283 0.103 -1.298 -1.474 -0.327 -0.552 RESID 108 (I): -0.651 0.353 -0.814 0.052 2.275 0.241 RESID 109 (A): 4.937 0.270 -0.794 -0.140 1.180 0.574 RESID 110 (V): -2.412 0.652 0.089 -2.435 0.349 0.465 RESID 111 (G): 7.314 ----- 1.535 0.271 ----- 0.680 RESID 112 (K): -2.223 -0.300 0.725 0.783 0.030 -0.233 RESID 113 (D): 1.153 0.455 -0.310 -3.245 0.684 0.061 RESID 114 (P): ----- 0.139 -0.057 -1.365 0.172 ----- RESID 115 (L): 1.572 0.006 0.100 -0.790 -0.103 0.909 RESID 116 (E): 1.947 0.001 1.093 0.991 1.003 -0.704 RESID 117 (G): 3.819 ----- 0.332 0.161 ----- 0.331 RESID 118 (Q): 0.199 0.057 ----- 0.634 1.639 -0.345 RESID 120 (H): ----- -0.273 ----- 3.468 -3.647 ----- RESID 121 (C): ----- ----- 1.469 ----- ----- ----- RESID 122 (C): 1.012 0.132 ----- -7.196 14.128 -0.629 RESID 123 (G): ----- ----- 0.949 0.728 ----- ----- RESID 124 (V): -2.144 -0.238 2.415 1.555 1.715 0.529 RESID 125 (A): -1.667 -0.143 2.275 0.722 -1.456 0.473 RESID 126 (Q): 1.892 0.131 ----- -0.167 1.188 0.051 RESID 128 (R): ----- -0.290 1.810 -0.092 -1.091 ----- RESID 129 (E): -4.352 -0.411 ----- 0.334 -0.300 -0.207 RESID 130 (H): ----- -0.176 ----- 0.967 1.524 ----- RESID 131 (S): ----- 0.073 ----- 0.284 -3.163 ----- RESID 132 (S): ----- -0.183 2.479 0.025 0.038 ----- RESID 133 (L): -1.147 -0.354 1.346 1.782 -0.666 1.211 RESID 134 (G): 0.901 ----- -2.020 -0.394 ----- 0.417 RESID 135 (H): 1.025 0.514 ----- -3.259 4.301 -0.854 RESID 136 (A): ----- 0.238 2.184 1.717 -0.011 ----- RESID 137 (D): -0.301 -0.165 1.466 -0.285 -3.086 0.373 RESID 138 (L): 7.340 -0.253 0.522 0.116 -0.570 -0.022 RESID 139 (D): 0.663 -0.039 2.237 1.883 -0.858 0.317 RESID 140 (A): 1.518 0.047 1.318 0.658 -0.620 -0.247 RESID 141 (L): 2.206 -0.081 0.043 0.235 0.475 -0.080 RESID 142 (Q): 1.637 0.090 0.092 0.654 0.027 -0.339 RESID 143 (Q): -1.423 -0.171 0.207 0.813 -0.537 -0.729 RESID 144 (N): -1.053 -0.008 -3.094 0.238 -0.412 -0.317 RESID 145 (P): ----- -0.062 0.422 0.996 0.409 ----- RESID 146 (Q): -2.999 0.075 ----- 0.141 1.684 0.203 RESID 147 (P): ----- -0.343 0.429 0.859 -0.370 ----- RESID 148 (L): -5.248 0.306 -1.797 -0.829 2.806 -0.934 RESID 149 (I): -1.518 0.605 0.839 -0.540 3.300 -0.057 RESID 150 (F): -4.702 1.116 -0.130 -0.245 1.974 0.308 RESID 151 (H): 3.545 0.386 -0.129 1.843 3.187 1.516 RESID 152 (M): -1.330 0.445 -1.448 -1.132 3.940 1.371 RESID 153 (E): -1.488 0.263 0.028 -1.339 -0.969 0.207 RESID 154 (M): -2.646 0.297 0.986 -0.621 -2.967 0.141 RESID 155 (L): 8.595 -0.275 0.935 1.944 -0.963 1.149 RESID 156 (K): -2.427 0.111 -0.694 0.497 -0.710 0.118 RESID 157 (V): 3.570 -0.171 1.382 0.986 -1.318 0.764 RESID 158 (E): -1.014 0.017 0.074 0.232 0.915 0.501 RESID 159 (S): 4.566 -0.237 -0.791 2.353 -1.911 0.481 RESID 160 (P): ----- -0.279 0.555 0.462 0.944 ----- RESID 161 (G): -4.042 ----- 0.319 -0.220 ----- -0.055 RESID 162 (T): -10.444 0.008 -1.851 -0.084 0.377 -0.389 RESID 163 (Y): -4.910 0.477 -0.523 -2.192 2.195 -0.672 RESID 164 (Q): -3.830 -0.031 0.473 0.424 -0.486 0.218 RESID 165 (Q): 1.105 -0.211 -1.336 0.419 -0.252 0.277 DATA CS_STAT_INFO N RMS: 3.483 ppm Count: 144 Average Difference: -0.142 +/- 3.492 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 173 Average Difference: -0.025 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 1.239 ppm Count: 149 Average Difference: -0.191 +/- 1.228 ppm DATA CS_STAT_INFO CA RMS: 1.477 ppm Count: 160 Average Difference: -0.284 +/- 1.454 ppm DATA CS_STAT_INFO CB RMS: 1.874 ppm Count: 147 Average Difference: -0.331 +/- 1.851 ppm DATA CS_STAT_INFO HN RMS: 0.644 ppm Count: 144 Average Difference: -0.186 +/- 0.619 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 3.970 3.970 4.496 -0.526 RESID 2 (A): CA 51.900 51.900 51.794 0.107 RESID 2 (A): CB 20.300 20.300 19.224 1.076 RESID 3 (D): HA 4.730 4.730 4.641 0.089 RESID 3 (D): C 176.300 176.300 177.366 -1.066 RESID 3 (D): CA 53.600 53.600 53.682 -0.082 RESID 3 (D): CB 41.500 41.500 42.350 -0.850 RESID 4 (I): N 123.600 123.600 125.872 -2.272 RESID 4 (I): HA 3.840 3.840 3.982 -0.142 RESID 4 (I): C 176.900 176.900 177.793 -0.893 RESID 4 (I): CA 63.800 63.800 63.332 0.468 RESID 4 (I): CB 38.500 38.500 37.882 0.618 RESID 4 (I): H 8.430 8.430 8.519 -0.089 RESID 5 (I): N 120.000 120.000 120.355 -0.355 RESID 5 (I): HA 3.740 3.740 3.596 0.144 RESID 5 (I): C 179.400 179.400 178.004 1.396 RESID 5 (I): CA 64.200 64.200 64.233 -0.033 RESID 5 (I): CB 35.800 35.800 36.498 -0.698 RESID 5 (I): H 7.840 7.840 7.870 -0.030 RESID 6 (A): N 124.500 124.500 121.003 3.497 RESID 6 (A): HA 4.100 4.100 4.007 0.093 RESID 6 (A): C 180.000 180.000 179.194 0.806 RESID 6 (A): CA 55.100 55.100 55.151 -0.051 RESID 6 (A): CB 18.500 18.500 18.286 0.214 RESID 6 (A): H 8.040 8.040 7.888 0.152 RESID 7 (R): N 119.200 119.200 117.999 1.201 RESID 7 (R): HA 4.090 4.090 4.091 -0.001 RESID 7 (R): C 179.800 179.800 178.089 1.711 RESID 7 (R): CA 59.200 59.200 58.179 1.021 RESID 7 (R): CB 30.000 30.000 29.335 0.665 RESID 7 (R): H 8.080 8.080 7.493 0.587 RESID 8 (L): N 120.100 120.100 118.562 1.538 RESID 8 (L): HA 4.100 4.100 4.048 0.052 RESID 8 (L): C 179.400 179.400 179.280 0.120 RESID 8 (L): CA 58.100 58.100 57.226 0.874 RESID 8 (L): CB 41.000 41.000 41.708 -0.708 RESID 8 (L): H 8.220 8.220 8.062 0.158 RESID 9 (R): N 120.700 120.700 118.871 1.829 RESID 9 (R): HA 4.010 4.010 4.157 -0.147 RESID 9 (R): C 180.800 180.800 178.803 1.997 RESID 9 (R): CA 59.800 59.800 58.933 0.867 RESID 9 (R): CB 29.800 29.800 29.916 -0.116 RESID 9 (R): H 8.010 8.010 7.490 0.520 RESID 10 (E): N 119.700 119.700 118.178 1.522 RESID 10 (E): HA 4.150 4.150 4.219 -0.069 RESID 10 (E): C 176.900 176.900 176.994 -0.094 RESID 10 (E): CA 58.700 58.700 57.802 0.898 RESID 10 (E): CB 29.400 29.400 28.787 0.613 RESID 10 (E): H 7.970 7.970 7.829 0.141 RESID 11 (D): N 117.800 117.800 119.242 -1.442 RESID 11 (D): HA 5.210 5.210 4.622 0.588 RESID 11 (D): C 177.000 177.000 176.579 0.421 RESID 11 (D): CA 53.300 53.300 53.410 -0.111 RESID 11 (D): CB 42.700 42.700 40.997 1.703 RESID 11 (D): H 7.630 7.630 7.547 0.083 RESID 12 (G): N 107.600 107.600 107.227 0.373 RESID 12 (G): C 173.800 173.800 174.603 -0.803 RESID 12 (G): CA 47.600 47.600 45.424 2.176 RESID 12 (G): H 8.010 8.010 7.570 0.440 RESID 13 (I): N 120.200 120.200 119.091 1.109 RESID 13 (I): HA 4.880 4.880 4.278 0.602 RESID 13 (I): C 175.000 175.000 173.599 1.401 RESID 13 (I): CA 60.400 60.400 59.872 0.528 RESID 13 (I): CB 40.900 40.900 38.789 2.111 RESID 13 (I): H 8.000 8.000 7.480 0.520 RESID 14 (Q): N 126.100 126.100 120.367 5.733 RESID 14 (Q): HA 4.570 4.570 4.609 -0.039 RESID 14 (Q): C 174.900 174.900 173.828 1.072 RESID 14 (Q): CA 54.100 54.100 54.827 -0.727 RESID 14 (Q): CB 29.700 29.700 32.935 -3.235 RESID 14 (Q): H 9.130 9.130 8.207 0.923 RESID 15 (K): N 127.900 127.900 124.958 2.942 RESID 15 (K): HA 4.690 4.690 2.843 1.847 RESID 15 (K): C 174.600 174.600 175.274 -0.674 RESID 15 (K): CA 55.500 55.500 55.260 0.240 RESID 15 (K): CB 34.900 34.900 32.972 1.928 RESID 15 (K): H 8.670 8.670 8.083 0.587 RESID 16 (R): N 128.000 128.000 120.012 7.988 RESID 16 (R): HA 4.470 4.470 4.316 0.154 RESID 16 (R): C 174.900 174.900 174.027 0.873 RESID 16 (R): CA 55.000 55.000 55.266 -0.266 RESID 16 (R): CB 33.300 33.300 33.661 -0.361 RESID 16 (R): H 8.800 8.800 8.041 0.759 RESID 17 (V): N 127.300 127.300 124.986 2.314 RESID 17 (V): HA 3.640 3.640 4.111 -0.471 RESID 17 (V): C 175.400 175.400 175.053 0.347 RESID 17 (V): CA 64.700 64.700 61.897 2.804 RESID 17 (V): CB 31.600 31.600 33.218 -1.618 RESID 17 (V): H 9.080 9.080 8.489 0.591 RESID 18 (I): N 131.000 131.000 127.721 3.279 RESID 18 (I): HA 3.990 3.990 4.039 -0.049 RESID 18 (I): C 175.800 175.800 176.315 -0.515 RESID 18 (I): CA 61.900 61.900 63.338 -1.438 RESID 18 (I): CB 38.300 38.300 38.634 -0.334 RESID 18 (I): H 8.860 8.860 8.664 0.196 RESID 19 (Q): N 120.600 120.600 118.728 1.872 RESID 19 (Q): HA 4.570 4.570 4.571 -0.001 RESID 19 (Q): C 174.200 174.200 174.483 -0.283 RESID 19 (Q): CA 54.700 54.700 54.397 0.303 RESID 19 (Q): CB 33.400 33.400 30.206 3.193 RESID 19 (Q): H 8.260 8.260 7.697 0.563 RESID 20 (E): N 126.600 126.600 126.181 0.419 RESID 20 (E): HA 4.150 4.150 4.240 -0.090 RESID 20 (E): C 177.800 177.800 176.974 0.826 RESID 20 (E): CA 57.100 57.100 56.527 0.573 RESID 20 (E): CB 30.100 30.100 30.266 -0.166 RESID 20 (E): H 8.880 8.880 8.928 -0.048 RESID 21 (G): N 109.100 109.100 114.015 -4.915 RESID 21 (G): C 171.600 171.600 174.671 -3.071 RESID 21 (G): CA 43.600 43.600 45.196 -1.596 RESID 21 (G): H 9.540 9.540 8.330 1.210 RESID 22 (R): N 117.200 117.200 120.827 -3.627 RESID 22 (R): HA 4.690 4.690 4.486 0.204 RESID 22 (R): C 176.200 176.200 177.018 -0.818 RESID 22 (R): CA 54.400 54.400 55.786 -1.386 RESID 22 (R): CB 33.200 33.200 30.476 2.724 RESID 22 (R): H 8.500 8.500 7.850 0.650 RESID 23 (G): N 108.200 108.200 106.704 1.496 RESID 23 (G): C 174.100 174.100 173.102 0.998 RESID 23 (G): CA 45.100 45.100 44.671 0.429 RESID 23 (G): H 8.600 8.600 8.508 0.092 RESID 24 (E): N 120.000 120.000 119.408 0.592 RESID 24 (E): HA 4.420 4.420 4.486 -0.066 RESID 24 (E): C 177.000 177.000 175.499 1.501 RESID 24 (E): CA 54.800 54.800 55.352 -0.552 RESID 24 (E): CB 30.900 30.900 30.585 0.315 RESID 24 (E): H 8.510 8.510 8.338 0.172 RESID 25 (L): N 126.400 126.400 123.417 2.983 RESID 25 (L): HA 4.300 4.300 4.700 -0.400 RESID 25 (L): C 175.000 175.000 175.703 -0.703 RESID 25 (L): CA 54.100 54.100 52.852 1.248 RESID 25 (L): CB 42.200 42.200 42.703 -0.503 RESID 25 (L): H 8.830 8.830 8.442 0.388 RESID 26 (P): HA 4.210 4.210 4.642 -0.432 RESID 26 (P): C 173.800 173.800 176.486 -2.686 RESID 26 (P): CA 62.400 62.400 62.177 0.223 RESID 26 (P): CB 31.300 31.300 32.610 -1.310 RESID 27 (D): N 118.700 118.700 119.031 -0.331 RESID 27 (D): HA 4.520 4.520 4.458 0.062 RESID 27 (D): C 176.800 176.800 176.857 -0.057 RESID 27 (D): CA 54.000 54.000 56.699 -2.699 RESID 27 (D): CB 40.300 40.300 40.954 -0.654 RESID 27 (D): H 8.240 8.240 8.029 0.211 RESID 28 (F): N 119.300 119.300 115.386 3.914 RESID 28 (F): HA 4.010 4.010 4.075 -0.065 RESID 28 (F): C 174.800 174.800 174.303 0.497 RESID 28 (F): CA 60.100 60.100 59.209 0.891 RESID 28 (F): CB 38.300 38.300 36.243 2.057 RESID 28 (F): H 8.030 8.030 7.916 0.114 RESID 29 (Q): N 117.700 117.700 117.277 0.423 RESID 29 (Q): HA 4.420 4.420 4.643 -0.223 RESID 29 (Q): C 176.000 176.000 174.572 1.428 RESID 29 (Q): CA 55.000 55.000 53.639 1.361 RESID 29 (Q): CB 31.200 31.200 31.936 -0.735 RESID 29 (Q): H 8.220 8.220 7.496 0.724 RESID 30 (D): N 123.300 123.300 119.548 3.752 RESID 30 (D): HA 4.180 4.180 4.590 -0.410 RESID 30 (D): C 177.000 177.000 176.877 0.123 RESID 30 (D): CA 56.600 56.600 54.675 1.925 RESID 30 (D): CB 40.100 40.100 39.723 0.377 RESID 30 (D): H 8.850 8.850 8.533 0.317 RESID 31 (G): N 110.900 110.900 112.150 -1.250 RESID 31 (G): C 175.500 175.500 173.134 2.366 RESID 31 (G): CA 45.100 45.100 44.900 0.200 RESID 31 (G): H 8.950 8.950 8.861 0.089 RESID 32 (T): N 123.400 123.400 116.118 7.282 RESID 32 (T): HA 4.430 4.430 4.328 0.102 RESID 32 (T): C 172.100 172.100 173.131 -1.031 RESID 32 (T): CA 65.600 65.600 62.623 2.977 RESID 32 (T): CB 69.400 69.400 70.077 -0.677 RESID 32 (T): H 8.600 8.600 7.390 1.210 RESID 33 (K): N 127.800 127.800 129.574 -1.774 RESID 33 (K): HA 5.040 5.040 4.383 0.657 RESID 33 (K): C 175.000 175.000 174.902 0.098 RESID 33 (K): CA 55.000 55.000 54.659 0.341 RESID 33 (K): CB 34.600 34.600 32.444 2.156 RESID 33 (K): H 9.140 9.140 8.083 1.057 RESID 34 (A): N 134.600 134.600 131.642 2.958 RESID 34 (A): HA 5.330 5.330 4.737 0.593 RESID 34 (A): C 175.100 175.100 175.830 -0.730 RESID 34 (A): CA 50.500 50.500 50.823 -0.323 RESID 34 (A): CB 21.700 21.700 20.770 0.930 RESID 34 (A): H 9.570 9.570 8.521 1.049 RESID 35 (T): N 120.100 120.100 122.589 -2.489 RESID 35 (T): HA 5.370 5.370 4.956 0.414 RESID 35 (T): C 173.800 173.800 173.621 0.179 RESID 35 (T): CA 61.900 61.900 62.050 -0.150 RESID 35 (T): CB 69.700 69.700 69.457 0.243 RESID 35 (T): H 9.090 9.090 8.534 0.556 RESID 36 (F): N 122.200 122.200 123.137 -0.937 RESID 36 (F): HA 5.460 5.460 4.988 0.472 RESID 36 (F): C 173.200 173.200 172.856 0.344 RESID 36 (F): CA 55.500 55.500 56.097 -0.598 RESID 36 (F): CB 41.600 41.600 40.915 0.685 RESID 36 (F): H 8.810 8.810 7.964 0.846 RESID 37 (H): N 118.700 118.700 117.858 0.842 RESID 37 (H): HA 5.310 5.310 5.132 0.178 RESID 37 (H): C 175.600 175.600 175.239 0.361 RESID 37 (H): CA 55.300 55.300 56.419 -1.119 RESID 37 (H): CB 34.400 34.400 32.899 1.501 RESID 37 (H): H 8.740 8.740 8.891 -0.151 RESID 38 (Y): N 118.000 118.000 116.754 1.246 RESID 38 (Y): HA 6.240 6.240 5.215 1.025 RESID 38 (Y): C 174.000 174.000 173.334 0.666 RESID 38 (Y): CA 55.700 55.700 56.304 -0.604 RESID 38 (Y): CB 44.300 44.300 41.836 2.464 RESID 38 (Y): H 9.530 9.530 9.563 -0.033 RESID 39 (R): N 120.600 120.600 124.983 -4.383 RESID 39 (R): HA 5.360 5.360 4.670 0.690 RESID 39 (R): C 175.200 175.200 175.056 0.144 RESID 39 (R): CA 55.100 55.100 55.140 -0.040 RESID 39 (R): CB 34.700 34.700 33.621 1.079 RESID 39 (R): H 9.340 9.340 8.394 0.946 RESID 40 (T): N 123.200 123.200 119.887 3.313 RESID 40 (T): HA 5.480 5.480 5.201 0.279 RESID 40 (T): C 173.600 173.600 173.766 -0.166 RESID 40 (T): CA 61.300 61.300 60.540 0.760 RESID 40 (T): CB 70.100 70.100 69.228 0.872 RESID 40 (T): H 9.220 9.220 8.251 0.969 RESID 41 (L): N 128.300 128.300 121.819 6.481 RESID 41 (L): HA 5.280 5.280 5.153 0.127 RESID 41 (L): C 176.700 176.700 174.815 1.885 RESID 41 (L): CA 53.700 53.700 53.153 0.547 RESID 41 (L): CB 44.800 44.800 45.622 -0.822 RESID 41 (L): H 9.770 9.770 8.515 1.255 RESID 42 (H): N 118.700 118.700 118.934 -0.234 RESID 42 (H): HA 4.420 4.420 4.667 -0.247 RESID 42 (H): C 175.700 175.700 176.414 -0.714 RESID 42 (H): CA 57.600 57.600 58.087 -0.488 RESID 42 (H): CB 31.500 31.500 30.733 0.767 RESID 42 (H): H 8.230 8.230 8.669 -0.439 RESID 43 (S): N 115.100 115.100 122.392 -7.292 RESID 43 (S): HA 4.370 4.370 4.277 0.093 RESID 43 (S): C 174.800 174.800 175.370 -0.570 RESID 43 (S): CA 57.900 57.900 61.695 -3.795 RESID 43 (S): CB 63.300 63.300 63.600 -0.300 RESID 43 (S): H 8.740 8.740 8.711 0.029 RESID 44 (D): N 120.800 120.800 116.288 4.512 RESID 44 (D): HA 4.610 4.610 4.822 -0.212 RESID 44 (D): C 176.200 176.200 176.334 -0.134 RESID 44 (D): CA 53.100 53.100 54.424 -1.324 RESID 44 (D): CB 40.900 40.900 41.402 -0.502 RESID 44 (D): H 8.020 8.020 8.451 -0.431 RESID 45 (D): N 118.700 118.700 120.483 -1.783 RESID 45 (D): HA 4.360 4.360 4.420 -0.060 RESID 45 (D): C 177.400 177.400 176.837 0.563 RESID 45 (D): CA 56.300 56.300 56.191 0.109 RESID 45 (D): CB 40.500 40.500 41.070 -0.570 RESID 45 (D): H 8.140 8.140 8.551 -0.411 RESID 46 (E): N 118.700 118.700 118.816 -0.116 RESID 46 (E): HA 4.120 4.120 4.322 -0.202 RESID 46 (E): C 177.300 177.300 176.846 0.454 RESID 46 (E): CA 57.800 57.800 56.728 1.072 RESID 46 (E): CB 29.700 29.700 30.644 -0.944 RESID 46 (E): H 8.290 8.290 8.365 -0.075 RESID 47 (G): N 109.200 109.200 107.519 1.681 RESID 47 (G): C 174.700 174.700 174.562 0.138 RESID 47 (G): CA 46.800 46.800 45.635 1.165 RESID 47 (G): H 8.000 8.000 8.549 -0.549 RESID 48 (T): N 117.500 117.500 113.780 3.720 RESID 48 (T): HA 3.940 3.940 4.393 -0.453 RESID 48 (T): C 174.500 174.500 174.152 0.348 RESID 48 (T): CA 64.200 64.200 60.923 3.277 RESID 48 (T): CB 68.800 68.800 70.593 -1.793 RESID 48 (T): H 8.730 8.730 7.625 1.105 RESID 49 (V): N 127.100 127.100 128.515 -1.415 RESID 49 (V): HA 4.180 4.180 4.235 -0.055 RESID 49 (V): C 176.800 176.800 176.081 0.719 RESID 49 (V): CA 63.000 63.000 62.043 0.957 RESID 49 (V): CB 32.700 32.700 32.253 0.447 RESID 49 (V): H 8.560 8.560 8.501 0.059 RESID 50 (L): N 129.000 129.000 126.859 2.141 RESID 50 (L): HA 4.390 4.390 4.612 -0.222 RESID 50 (L): C 175.700 175.700 176.601 -0.901 RESID 50 (L): CA 57.000 57.000 56.147 0.853 RESID 50 (L): CB 44.200 44.200 42.909 1.291 RESID 50 (L): H 9.270 9.270 8.458 0.812 RESID 51 (D): N 113.700 113.700 119.671 -5.971 RESID 51 (D): HA 5.090 5.090 4.894 0.196 RESID 51 (D): C 174.300 174.300 173.629 0.671 RESID 51 (D): CA 54.500 54.500 53.765 0.735 RESID 51 (D): CB 48.400 48.400 44.645 3.755 RESID 51 (D): H 7.360 7.360 7.920 -0.560 RESID 52 (D): N 120.000 120.000 120.034 -0.034 RESID 52 (D): HA 5.160 5.160 4.690 0.470 RESID 52 (D): C 177.000 177.000 175.074 1.926 RESID 52 (D): CA 53.300 53.300 53.418 -0.118 RESID 52 (D): CB 43.400 43.400 43.758 -0.358 RESID 52 (D): H 8.330 8.330 8.090 0.240 RESID 53 (S): N 123.900 123.900 119.404 4.496 RESID 53 (S): HA 4.430 4.430 4.647 -0.217 RESID 53 (S): C 177.300 177.300 176.355 0.945 RESID 53 (S): CA 62.700 62.700 58.949 3.751 RESID 53 (S): CB 61.200 61.200 65.105 -3.905 RESID 53 (S): H 8.930 8.930 8.237 0.693 RESID 54 (R): N 123.800 123.800 122.106 1.694 RESID 54 (R): HA 3.550 3.550 3.696 -0.146 RESID 54 (R): C 179.500 179.500 177.893 1.607 RESID 54 (R): CA 59.700 59.700 57.801 1.899 RESID 54 (R): CB 29.100 29.100 28.395 0.705 RESID 54 (R): H 8.430 8.430 7.955 0.475 RESID 55 (A): N 121.900 121.900 121.656 0.244 RESID 55 (A): HA 4.100 4.100 4.133 -0.033 RESID 55 (A): C 179.100 179.100 178.902 0.198 RESID 55 (A): CA 54.400 54.400 54.143 0.257 RESID 55 (A): CB 18.000 18.000 18.250 -0.250 RESID 55 (A): H 7.460 7.460 8.212 -0.752 RESID 56 (R): N 115.000 115.000 117.871 -2.871 RESID 56 (R): HA 4.430 4.430 4.288 0.141 RESID 56 (R): C 177.300 177.300 177.404 -0.104 RESID 56 (R): CA 56.700 56.700 55.651 1.049 RESID 56 (R): CB 30.900 30.900 30.444 0.456 RESID 56 (R): H 7.490 7.490 7.642 -0.152 RESID 57 (G): N 106.700 106.700 108.113 -1.413 RESID 57 (G): C 173.600 173.600 173.835 -0.235 RESID 57 (G): CA 46.000 46.000 45.235 0.765 RESID 57 (G): H 7.750 7.750 7.799 -0.049 RESID 58 (K): N 120.200 120.200 119.238 0.962 RESID 58 (K): HA 4.850 4.850 4.880 -0.030 RESID 58 (K): C 172.900 172.900 174.029 -1.129 RESID 58 (K): CA 53.800 53.800 53.014 0.786 RESID 58 (K): CB 34.400 34.400 33.689 0.711 RESID 58 (K): H 7.580 7.580 7.898 -0.318 RESID 59 (P): HA 4.050 4.050 4.298 -0.248 RESID 59 (P): C 175.700 175.700 176.223 -0.523 RESID 59 (P): CA 62.400 62.400 61.824 0.576 RESID 59 (P): CB 31.400 31.400 32.402 -1.002 RESID 60 (M): N 121.300 121.300 119.391 1.909 RESID 60 (M): HA 4.350 4.350 4.661 -0.311 RESID 60 (M): C 173.400 173.400 174.769 -1.369 RESID 60 (M): CA 53.600 53.600 53.940 -0.340 RESID 60 (M): CB 31.900 31.900 33.268 -1.368 RESID 60 (M): H 8.300 8.300 8.335 -0.035 RESID 61 (E): N 119.700 119.700 118.210 1.490 RESID 61 (E): HA 5.190 5.190 4.472 0.718 RESID 61 (E): C 175.200 175.200 175.225 -0.025 RESID 61 (E): CA 54.000 54.000 55.907 -1.907 RESID 61 (E): CB 32.900 32.900 31.828 1.073 RESID 61 (E): H 7.480 7.480 8.278 -0.798 RESID 62 (L): N 124.200 124.200 126.679 -2.479 RESID 62 (L): HA 4.520 4.520 4.358 0.162 RESID 62 (L): C 174.200 174.200 174.609 -0.409 RESID 62 (L): CA 54.600 54.600 53.576 1.024 RESID 62 (L): CB 47.200 47.200 45.119 2.081 RESID 62 (L): H 9.000 9.000 8.447 0.553 RESID 63 (I): N 125.700 125.700 124.688 1.012 RESID 63 (I): HA 4.860 4.860 4.427 0.433 RESID 63 (I): C 176.200 176.200 175.994 0.206 RESID 63 (I): CA 59.600 59.600 59.537 0.063 RESID 63 (I): CB 37.600 37.600 39.275 -1.675 RESID 63 (I): H 8.710 8.710 8.268 0.442 RESID 64 (I): N 130.100 130.100 127.677 2.423 RESID 64 (I): HA 3.770 3.770 4.128 -0.358 RESID 64 (I): C 178.100 178.100 176.226 1.874 RESID 64 (I): CA 60.500 60.500 59.679 0.821 RESID 64 (I): CB 35.500 35.500 35.581 -0.081 RESID 64 (I): H 9.170 9.170 8.347 0.823 RESID 65 (G): N 117.300 117.300 115.993 1.307 RESID 65 (G): C 175.600 175.600 173.961 1.639 RESID 65 (G): CA 45.800 45.800 46.308 -0.508 RESID 65 (G): H 9.370 9.370 8.858 0.512 RESID 66 (K): N 119.500 119.500 117.497 2.003 RESID 66 (K): HA 4.500 4.500 4.505 -0.005 RESID 66 (K): C 176.300 176.300 176.131 0.169 RESID 66 (K): CA 54.700 54.700 56.557 -1.857 RESID 66 (K): CB 31.000 31.000 33.098 -2.098 RESID 66 (K): H 7.900 7.900 8.068 -0.168 RESID 67 (K): N 119.100 119.100 119.217 -0.117 RESID 67 (K): HA 3.990 3.990 4.379 -0.389 RESID 67 (K): C 176.200 176.200 176.050 0.150 RESID 67 (K): CA 56.200 56.200 57.004 -0.804 RESID 67 (K): CB 28.800 28.800 32.941 -4.141 RESID 67 (K): H 9.080 9.080 8.084 0.996 RESID 68 (F): N 121.700 121.700 118.744 2.956 RESID 68 (F): HA 4.390 4.390 4.292 0.098 RESID 68 (F): C 177.700 177.700 176.483 1.217 RESID 68 (F): CA 59.700 59.700 58.645 1.054 RESID 68 (F): CB 40.100 40.100 40.557 -0.457 RESID 68 (F): H 8.310 8.310 8.127 0.183 RESID 69 (K): N 122.800 122.800 123.702 -0.902 RESID 69 (K): HA 3.710 3.710 4.293 -0.583 RESID 69 (K): C 173.900 173.900 175.829 -1.929 RESID 69 (K): CA 58.200 58.200 57.238 0.962 RESID 69 (K): CB 32.500 32.500 32.760 -0.260 RESID 69 (K): H 7.030 7.030 7.885 -0.855 RESID 70 (L): N 117.500 117.500 123.647 -6.147 RESID 70 (L): HA 4.900 4.900 4.810 0.090 RESID 70 (L): CA 50.600 50.600 52.299 -1.699 RESID 70 (L): CB 42.900 42.900 43.215 -0.315 RESID 70 (L): H 5.740 5.740 7.957 -2.217 RESID 71 (P): HA 4.410 4.410 4.633 -0.223 RESID 71 (P): C 179.300 179.300 178.281 1.019 RESID 71 (P): CA 65.800 65.800 64.603 1.198 RESID 71 (P): CB 32.300 32.300 32.331 -0.031 RESID 72 (V): N 116.600 116.600 119.199 -2.599 RESID 72 (V): HA 4.030 4.030 3.801 0.229 RESID 72 (V): C 176.800 176.800 177.301 -0.501 RESID 72 (V): CA 64.200 64.200 65.824 -1.624 RESID 72 (V): CB 30.800 30.800 31.747 -0.947 RESID 72 (V): H 8.870 8.870 8.156 0.714 RESID 73 (W): N 119.900 119.900 119.222 0.678 RESID 73 (W): HA 4.200 4.200 4.144 0.056 RESID 73 (W): C 177.700 177.700 178.185 -0.485 RESID 73 (W): CA 59.500 59.500 60.557 -1.057 RESID 73 (W): CB 28.300 28.300 28.408 -0.108 RESID 73 (W): H 7.800 7.800 8.051 -0.251 RESID 74 (E): N 118.000 118.000 117.827 0.173 RESID 74 (E): HA 3.590 3.590 4.015 -0.425 RESID 74 (E): C 177.100 177.100 179.189 -2.089 RESID 74 (E): CA 60.800 60.800 59.269 1.531 RESID 74 (E): CB 29.300 29.300 29.347 -0.047 RESID 74 (E): H 7.320 7.320 8.275 -0.955 RESID 75 (T): N 114.400 114.400 115.821 -1.421 RESID 75 (T): HA 3.600 3.600 3.987 -0.387 RESID 75 (T): CA 66.100 66.100 66.148 -0.048 RESID 75 (T): CB 68.800 68.800 68.860 -0.060 RESID 75 (T): H 7.450 7.450 7.452 -0.002 RESID 76 (I): N 112.600 112.600 120.447 -7.847 RESID 76 (I): H 7.830 7.830 7.648 0.182 RESID 77 (V): N 122.300 122.300 115.188 7.112 RESID 77 (V): HA 3.040 3.040 3.513 -0.473 RESID 77 (V): C 175.700 175.700 176.676 -0.976 RESID 77 (V): CA 66.200 66.200 64.106 2.094 RESID 77 (V): CB 30.700 30.700 30.821 -0.121 RESID 77 (V): H 7.720 7.720 7.561 0.159 RESID 78 (C): N 110.600 110.600 119.027 -8.427 RESID 78 (C): HA 2.130 2.130 3.188 -1.058 RESID 78 (C): C 172.800 172.800 175.278 -2.478 RESID 78 (C): CA 59.900 59.900 59.872 0.028 RESID 78 (C): CB 26.100 26.100 27.430 -1.330 RESID 78 (C): H 6.270 6.270 7.630 -1.360 RESID 79 (T): N 106.300 106.300 112.844 -6.544 RESID 79 (T): HA 4.480 4.480 4.314 0.166 RESID 79 (T): C 174.400 174.400 173.352 1.048 RESID 79 (T): CA 61.100 61.100 61.757 -0.657 RESID 79 (T): CB 70.800 70.800 68.480 2.320 RESID 79 (T): H 7.000 7.000 7.338 -0.338 RESID 80 (M): N 122.800 122.800 119.943 2.857 RESID 80 (M): HA 4.630 4.630 4.829 -0.199 RESID 80 (M): C 173.300 173.300 174.011 -0.711 RESID 80 (M): CA 56.500 56.500 54.777 1.723 RESID 80 (M): CB 35.800 35.800 36.727 -0.927 RESID 80 (M): H 7.440 7.440 7.090 0.350 RESID 81 (R): N 115.000 115.000 119.934 -4.934 RESID 81 (R): HA 4.380 4.380 4.699 -0.319 RESID 81 (R): C 177.300 177.300 175.748 1.552 RESID 81 (R): CA 55.100 55.100 54.046 1.054 RESID 81 (R): CB 33.700 33.700 32.381 1.319 RESID 81 (R): H 7.260 7.260 8.400 -1.140 RESID 82 (E): N 119.400 119.400 120.417 -1.017 RESID 82 (E): HA 3.470 3.470 4.140 -0.670 RESID 82 (E): C 176.300 176.300 176.786 -0.486 RESID 82 (E): CA 60.100 60.100 57.871 2.228 RESID 82 (E): CB 30.100 30.100 29.454 0.646 RESID 82 (E): H 8.760 8.760 8.702 0.058 RESID 83 (G): N 111.800 111.800 112.554 -0.754 RESID 83 (G): C 173.500 173.500 173.704 -0.204 RESID 83 (G): CA 45.500 45.500 44.972 0.528 RESID 83 (G): H 8.240 8.240 8.533 -0.293 RESID 84 (E): N 122.600 122.600 120.647 1.953 RESID 84 (E): HA 4.350 4.350 4.949 -0.599 RESID 84 (E): C 175.200 175.200 174.702 0.498 RESID 84 (E): CA 56.000 56.000 55.021 0.979 RESID 84 (E): CB 33.900 33.900 32.166 1.734 RESID 84 (E): H 7.890 7.890 7.807 0.083 RESID 85 (I): N 123.800 123.800 125.488 -1.688 RESID 85 (I): HA 5.160 5.160 4.577 0.583 RESID 85 (I): C 175.700 175.700 174.026 1.674 RESID 85 (I): CA 60.400 60.400 60.210 0.190 RESID 85 (I): CB 39.900 39.900 39.557 0.343 RESID 85 (I): H 8.840 8.840 8.410 0.430 RESID 86 (A): N 129.100 129.100 130.473 -1.373 RESID 86 (A): HA 4.880 4.880 4.845 0.035 RESID 86 (A): C 173.600 173.600 174.836 -1.236 RESID 86 (A): CA 50.800 50.800 50.770 0.029 RESID 86 (A): CB 24.200 24.200 22.529 1.671 RESID 86 (A): H 9.110 9.110 8.381 0.729 RESID 87 (Q): N 116.800 116.800 122.888 -6.088 RESID 87 (Q): HA 5.470 5.470 5.119 0.351 RESID 87 (Q): C 174.900 174.900 174.756 0.144 RESID 87 (Q): CA 53.600 53.600 53.877 -0.277 RESID 87 (Q): CB 31.800 31.800 30.541 1.259 RESID 87 (Q): H 8.720 8.720 7.943 0.777 RESID 88 (F): N 120.100 120.100 118.832 1.268 RESID 88 (F): HA 5.250 5.250 4.895 0.355 RESID 88 (F): C 174.300 174.300 173.800 0.500 RESID 88 (F): CA 55.600 55.600 57.025 -1.425 RESID 88 (F): CB 41.100 41.100 40.768 0.332 RESID 88 (F): H 9.050 9.050 8.185 0.865 RESID 89 (L): N 129.500 129.500 117.601 11.899 RESID 89 (L): HA 4.850 4.850 5.501 -0.651 RESID 89 (L): C 176.600 176.600 176.673 -0.073 RESID 89 (L): CA 55.200 55.200 54.175 1.025 RESID 89 (L): CB 42.300 42.300 42.651 -0.352 RESID 89 (L): H 9.000 9.000 8.710 0.290 RESID 90 (C): N 127.300 127.300 119.156 8.144 RESID 90 (C): HA 5.130 5.130 4.826 0.304 RESID 90 (C): C 172.600 172.600 174.032 -1.432 RESID 90 (C): CA 58.800 58.800 57.916 0.884 RESID 90 (C): CB 30.500 30.500 31.646 -1.146 RESID 90 (C): H 9.210 9.210 8.289 0.921 RESID 91 (D): N 119.900 119.900 122.959 -3.059 RESID 91 (D): HA 4.520 4.520 4.679 -0.159 RESID 91 (D): C 175.900 175.900 178.119 -2.219 RESID 91 (D): CA 54.600 54.600 54.319 0.281 RESID 91 (D): CB 43.000 43.000 42.324 0.676 RESID 91 (D): H 8.410 8.410 8.643 -0.233 RESID 92 (I): N 118.600 118.600 122.165 -3.565 RESID 92 (I): HA 3.480 3.480 3.813 -0.333 RESID 92 (I): C 177.900 177.900 177.086 0.814 RESID 92 (I): CA 65.500 65.500 63.769 1.731 RESID 92 (I): CB 38.800 38.800 37.613 1.187 RESID 92 (I): H 8.300 8.300 8.453 -0.153 RESID 93 (K): N 116.400 116.400 119.016 -2.616 RESID 93 (K): HA 4.110 4.110 3.906 0.204 RESID 93 (K): C 177.500 177.500 177.949 -0.449 RESID 93 (K): CA 58.800 58.800 58.816 -0.016 RESID 93 (K): CB 30.800 30.800 31.851 -1.051 RESID 93 (K): H 8.560 8.560 7.748 0.812 RESID 94 (H): N 115.700 115.700 116.057 -0.357 RESID 94 (H): HA 4.780 4.780 4.680 0.100 RESID 94 (H): C 178.400 178.400 177.016 1.384 RESID 94 (H): CA 57.800 57.800 58.178 -0.378 RESID 94 (H): CB 33.600 33.600 31.683 1.917 RESID 94 (H): H 7.880 7.880 7.686 0.194 RESID 95 (V): N 108.600 108.600 117.442 -8.842 RESID 95 (V): HA 4.800 4.800 4.334 0.466 RESID 95 (V): C 177.100 177.100 177.429 -0.329 RESID 95 (V): CA 61.100 61.100 62.775 -1.675 RESID 95 (V): CB 32.800 32.800 31.321 1.479 RESID 95 (V): H 8.160 8.160 7.592 0.568 RESID 96 (V): N 125.000 125.000 122.918 2.082 RESID 96 (V): HA 3.990 3.990 3.853 0.137 RESID 96 (V): C 177.500 177.500 176.469 1.031 RESID 96 (V): CA 65.800 65.800 65.874 -0.074 RESID 96 (V): CB 32.200 32.200 32.152 0.048 RESID 96 (V): H 7.440 7.440 7.729 -0.289 RESID 97 (L): N 116.800 116.800 114.000 2.800 RESID 97 (L): HA 4.530 4.530 4.609 -0.079 RESID 97 (L): C 177.300 177.300 177.430 -0.130 RESID 97 (L): CA 54.600 54.600 54.217 0.383 RESID 97 (L): CB 42.000 42.000 41.279 0.721 RESID 97 (L): H 8.590 8.590 7.861 0.729 RESID 98 (Y): N 119.500 119.500 123.667 -4.167 RESID 98 (Y): HA 3.860 3.860 4.336 -0.476 RESID 98 (Y): C 172.100 172.100 174.284 -2.184 RESID 98 (Y): CA 64.900 64.900 63.197 1.703 RESID 98 (Y): CB 36.900 36.900 35.929 0.971 RESID 98 (Y): H 8.180 8.180 7.633 0.547 RESID 99 (P): HA 4.000 4.000 4.095 -0.095 RESID 99 (P): C 176.800 176.800 177.643 -0.843 RESID 99 (P): CA 67.400 67.400 64.948 2.452 RESID 99 (P): CB 31.100 31.100 30.567 0.533 RESID 100 (L): N 114.900 114.900 117.090 -2.190 RESID 100 (L): HA 3.930 3.930 4.141 -0.210 RESID 100 (L): C 179.800 179.800 177.941 1.859 RESID 100 (L): CA 58.000 58.000 57.149 0.851 RESID 100 (L): CB 42.200 42.200 41.731 0.469 RESID 100 (L): H 6.990 6.990 7.025 -0.035 RESID 101 (V): N 120.400 120.400 118.601 1.799 RESID 101 (V): HA 3.420 3.420 3.750 -0.330 RESID 101 (V): C 178.200 178.200 177.055 1.145 RESID 101 (V): CA 65.800 65.800 64.938 0.862 RESID 101 (V): CB 31.900 31.900 31.190 0.710 RESID 101 (V): H 7.650 7.650 7.644 0.006 RESID 102 (A): N 123.400 123.400 123.178 0.222 RESID 102 (A): HA 3.690 3.690 3.789 -0.099 RESID 102 (A): C 179.600 179.600 178.606 0.994 RESID 102 (A): CA 55.000 55.000 55.069 -0.069 RESID 102 (A): CB 18.100 18.100 18.030 0.070 RESID 102 (A): H 9.090 9.090 7.969 1.121 RESID 103 (K): N 117.600 117.600 114.225 3.375 RESID 103 (K): HA 3.460 3.460 4.263 -0.803 RESID 103 (K): C 178.300 178.300 176.390 1.910 RESID 103 (K): CA 60.700 60.700 56.688 4.012 RESID 103 (K): CB 32.200 32.200 30.936 1.264 RESID 103 (K): H 7.570 7.570 8.355 -0.785 RESID 104 (S): N 113.800 113.800 112.978 0.822 RESID 104 (S): HA 4.350 4.350 4.650 -0.300 RESID 104 (S): C 176.600 176.600 175.008 1.592 RESID 104 (S): CA 61.500 61.500 59.258 2.242 RESID 104 (S): CB 63.000 63.000 65.103 -2.103 RESID 104 (S): H 7.170 7.170 7.676 -0.506 RESID 105 (L): N 121.800 121.800 121.802 -0.002 RESID 105 (L): HA 4.200 4.200 4.084 0.116 RESID 105 (L): C 179.700 179.700 177.668 2.032 RESID 105 (L): CA 57.400 57.400 57.697 -0.297 RESID 105 (L): CB 41.200 41.200 41.807 -0.607 RESID 105 (L): H 8.010 8.010 8.271 -0.261 RESID 106 (R): N 118.200 118.200 119.466 -1.266 RESID 106 (R): HA 4.090 4.090 4.273 -0.183 RESID 106 (R): C 177.500 177.500 177.007 0.493 RESID 106 (R): CA 58.800 58.800 58.102 0.698 RESID 106 (R): CB 31.100 31.100 30.280 0.820 RESID 106 (R): H 8.140 8.140 7.672 0.468 RESID 107 (N): N 117.900 117.900 116.361 1.539 RESID 107 (N): HA 4.690 4.690 4.693 -0.003 RESID 107 (N): C 176.200 176.200 177.413 -1.213 RESID 107 (N): CA 54.200 54.200 55.279 -1.079 RESID 107 (N): CB 38.400 38.400 38.526 -0.126 RESID 107 (N): H 7.780 7.780 8.520 -0.740 RESID 108 (I): N 120.800 120.800 122.091 -1.291 RESID 108 (I): HA 4.100 4.100 3.841 0.259 RESID 108 (I): C 176.800 176.800 178.205 -1.405 RESID 108 (I): CA 62.700 62.700 62.742 -0.042 RESID 108 (I): CB 38.500 38.500 36.284 2.216 RESID 108 (I): H 8.040 8.040 7.431 0.609 RESID 109 (A): N 125.800 125.800 120.966 4.834 RESID 109 (A): HA 4.370 4.370 4.049 0.321 RESID 109 (A): C 177.900 177.900 179.201 -1.301 RESID 109 (A): CA 53.100 53.100 54.123 -1.023 RESID 109 (A): CB 19.200 19.200 18.076 1.123 RESID 109 (A): H 8.110 8.110 7.585 0.525 RESID 110 (V): N 116.500 116.500 117.457 -0.957 RESID 110 (V): HA 4.240 4.240 3.692 0.548 RESID 110 (V): C 176.700 176.700 176.608 0.092 RESID 110 (V): CA 62.300 62.300 64.304 -2.004 RESID 110 (V): CB 32.500 32.500 31.714 0.786 RESID 110 (V): H 7.900 7.900 7.435 0.465 RESID 111 (G): N 111.700 111.700 106.556 5.144 RESID 111 (G): C 174.000 174.000 173.112 0.888 RESID 111 (G): CA 45.500 45.500 45.124 0.376 RESID 111 (G): H 8.300 8.300 7.457 0.843 RESID 112 (K): N 120.400 120.400 124.818 -4.418 RESID 112 (K): HA 4.350 4.350 4.309 0.041 RESID 112 (K): C 176.000 176.000 175.479 0.521 RESID 112 (K): CA 55.800 55.800 55.599 0.201 RESID 112 (K): CB 33.500 33.500 32.889 0.611 RESID 112 (K): H 8.140 8.140 8.118 0.022 RESID 113 (D): N 123.200 123.200 125.900 -2.700 RESID 113 (D): HA 4.840 4.840 4.779 0.061 RESID 113 (D): C 175.500 175.500 175.511 -0.011 RESID 113 (D): CA 52.300 52.300 52.755 -0.455 RESID 113 (D): CB 41.600 41.600 41.202 0.398 RESID 113 (D): H 8.490 8.490 8.091 0.399 RESID 114 (P): HA 4.410 4.410 4.307 0.103 RESID 114 (P): C 177.400 177.400 177.932 -0.532 RESID 114 (P): CA 64.000 64.000 64.550 -0.550 RESID 114 (P): CB 32.200 32.200 32.090 0.110 RESID 115 (L): N 119.800 119.800 119.070 0.730 RESID 115 (L): HA 4.290 4.290 4.381 -0.091 RESID 115 (L): C 177.700 177.700 177.202 0.498 RESID 115 (L): CA 55.000 55.000 55.244 -0.244 RESID 115 (L): CB 41.500 41.500 41.967 -0.466 RESID 115 (L): H 8.420 8.420 7.511 0.909 RESID 116 (E): N 121.000 121.000 119.196 1.804 RESID 116 (E): HA 4.120 4.120 4.085 0.035 RESID 116 (E): C 177.400 177.400 177.080 0.320 RESID 116 (E): CA 57.700 57.700 55.883 1.817 RESID 116 (E): CB 30.000 30.000 29.479 0.521 RESID 116 (E): H 7.960 7.960 8.409 -0.449 RESID 117 (G): N 110.400 110.400 110.293 0.107 RESID 117 (G): C 174.500 174.500 173.965 0.535 RESID 117 (G): CA 45.600 45.600 45.143 0.457 RESID 117 (G): H 8.530 8.530 8.392 0.138 RESID 118 (Q): N 119.200 119.200 119.617 -0.417 RESID 118 (Q): HA 4.350 4.350 3.981 0.369 RESID 118 (Q): CA 56.000 56.000 56.235 -0.235 RESID 118 (Q): CB 29.500 29.500 26.801 2.699 RESID 118 (Q): H 8.110 8.110 8.263 -0.153 RESID 120 (H): HA 4.490 4.490 4.397 0.093 RESID 120 (H): CA 59.000 59.000 56.550 2.450 RESID 120 (H): CB 28.200 28.200 28.419 -0.219 RESID 121 (C): C 177.700 177.700 176.927 0.773 RESID 122 (C): N 120.900 120.900 118.021 2.879 RESID 122 (C): HA 4.700 4.700 4.749 -0.049 RESID 122 (C): CA 52.200 52.200 59.662 -7.462 RESID 122 (C): CB 42.600 42.600 27.643 14.957 RESID 122 (C): H 8.020 8.020 8.435 -0.415 RESID 123 (G): C 174.200 174.200 172.896 1.304 RESID 123 (G): CA 45.400 45.400 45.276 0.124 RESID 124 (V): N 119.700 119.700 122.533 -2.833 RESID 124 (V): HA 4.070 4.070 4.114 -0.044 RESID 124 (V): C 176.300 176.300 175.368 0.932 RESID 124 (V): CA 62.800 62.800 60.937 1.863 RESID 124 (V): CB 32.600 32.600 32.275 0.325 RESID 124 (V): H 8.040 8.040 8.012 0.028 RESID 125 (A): N 126.900 126.900 131.778 -4.878 RESID 125 (A): HA 4.240 4.240 4.174 0.066 RESID 125 (A): C 177.800 177.800 176.218 1.582 RESID 125 (A): CA 53.000 53.000 52.964 0.036 RESID 125 (A): CB 19.000 19.000 18.933 0.067 RESID 125 (A): H 8.420 8.420 8.473 -0.053 RESID 126 (Q): N 118.900 118.900 121.546 -2.646 RESID 126 (Q): HA 4.270 4.270 4.412 -0.142 RESID 126 (Q): CA 56.200 56.200 55.015 1.185 RESID 126 (Q): CB 29.400 29.400 29.257 0.143 RESID 126 (Q): H 8.220 8.220 8.187 0.033 RESID 128 (R): HA 4.290 4.290 4.380 -0.090 RESID 128 (R): C 176.300 176.300 176.155 0.145 RESID 128 (R): CA 56.500 56.500 56.137 0.363 RESID 128 (R): CB 31.100 31.100 30.097 1.003 RESID 129 (E): N 121.400 121.400 124.097 -2.697 RESID 129 (E): HA 4.200 4.200 4.090 0.110 RESID 129 (E): CA 56.900 56.900 57.337 -0.436 RESID 129 (E): CB 30.300 30.300 29.838 0.462 RESID 129 (E): H 8.450 8.450 8.700 -0.250 RESID 130 (H): HA 4.620 4.620 4.807 -0.187 RESID 130 (H): CA 56.400 56.400 56.083 0.318 RESID 130 (H): CB 31.200 31.200 31.138 0.062 RESID 131 (S): HA 4.610 4.610 4.680 -0.070 RESID 131 (S): CA 58.300 58.300 58.116 0.184 RESID 131 (S): CB 61.900 61.900 64.374 -2.474 RESID 132 (S): HA 4.520 4.520 4.588 -0.068 RESID 132 (S): C 175.400 175.400 172.965 2.435 RESID 132 (S): CA 58.200 58.200 57.347 0.853 RESID 132 (S): CB 63.900 63.900 62.747 1.153 RESID 133 (L): N 126.800 126.800 124.959 1.841 RESID 133 (L): HA 4.350 4.350 4.729 -0.379 RESID 133 (L): C 178.000 178.000 177.256 0.744 RESID 133 (L): CA 55.600 55.600 54.517 1.083 RESID 133 (L): CB 42.500 42.500 43.422 -0.922 RESID 133 (L): H 9.620 9.620 7.641 1.979 RESID 134 (G): N 108.200 108.200 110.019 -1.819 RESID 134 (G): C 173.200 173.200 172.802 0.398 RESID 134 (G): CA 45.200 45.200 44.924 0.276 RESID 134 (G): H 8.670 8.670 7.771 0.899 RESID 135 (H): N 117.400 117.400 117.546 -0.146 RESID 135 (H): HA 4.800 4.800 4.878 -0.078 RESID 135 (H): CA 54.800 54.800 55.484 -0.684 RESID 135 (H): CB 33.400 33.400 30.094 3.306 RESID 135 (H): H 7.460 7.460 7.797 -0.337 RESID 136 (A): HA 4.220 4.220 4.452 -0.232 RESID 136 (A): C 179.700 179.700 177.483 2.217 RESID 136 (A): CA 55.600 55.600 52.577 3.023 RESID 136 (A): CB 18.500 18.500 20.504 -2.004 RESID 137 (D): N 117.900 117.900 119.221 -1.321 RESID 137 (D): HA 4.380 4.380 4.596 -0.216 RESID 137 (D): C 179.100 179.100 177.589 1.511 RESID 137 (D): CA 56.000 56.000 56.454 -0.454 RESID 137 (D): CB 38.000 38.000 41.663 -3.663 RESID 137 (D): H 9.040 9.040 8.644 0.396 RESID 138 (L): N 123.000 123.000 116.578 6.422 RESID 138 (L): HA 4.200 4.200 4.321 -0.121 RESID 138 (L): C 178.800 178.800 178.021 0.779 RESID 138 (L): CA 57.000 57.000 57.131 -0.131 RESID 138 (L): CB 41.300 41.300 41.740 -0.440 RESID 138 (L): H 7.980 7.980 8.014 -0.034 RESID 139 (D): N 120.800 120.800 118.310 2.490 RESID 139 (D): HA 4.480 4.480 4.335 0.145 RESID 139 (D): C 179.200 179.200 177.411 1.789 RESID 139 (D): CA 57.700 57.700 55.496 2.204 RESID 139 (D): CB 39.800 39.800 40.725 -0.925 RESID 139 (D): H 8.560 8.560 8.380 0.180 RESID 140 (A): N 122.100 122.100 120.879 1.221 RESID 140 (A): HA 4.190 4.190 4.118 0.072 RESID 140 (A): C 180.500 180.500 179.247 1.253 RESID 140 (A): CA 55.200 55.200 54.528 0.672 RESID 140 (A): CB 17.900 17.900 18.472 -0.572 RESID 140 (A): H 7.930 7.930 7.573 0.357 RESID 141 (L): N 119.100 119.100 115.991 3.109 RESID 141 (L): HA 4.180 4.180 4.282 -0.102 RESID 141 (L): C 178.400 178.400 178.294 0.106 RESID 141 (L): CA 56.900 56.900 56.681 0.219 RESID 141 (L): CB 42.200 42.200 41.559 0.642 RESID 141 (L): H 7.390 7.390 7.686 -0.296 RESID 142 (Q): N 117.100 117.100 115.441 1.659 RESID 142 (Q): HA 4.110 4.110 3.998 0.112 RESID 142 (Q): C 177.900 177.900 177.797 0.103 RESID 142 (Q): CA 58.600 58.600 57.907 0.692 RESID 142 (Q): CB 28.800 28.800 28.737 0.063 RESID 142 (Q): H 8.040 8.040 8.348 -0.308 RESID 143 (Q): N 115.000 115.000 116.649 -1.649 RESID 143 (Q): HA 4.150 4.150 4.293 -0.143 RESID 143 (Q): C 176.100 176.100 175.918 0.182 RESID 143 (Q): CA 57.200 57.200 56.464 0.737 RESID 143 (Q): CB 29.400 29.400 29.838 -0.438 RESID 143 (Q): H 7.480 7.480 8.223 -0.743 RESID 144 (N): N 116.000 116.000 116.804 -0.804 RESID 144 (N): HA 5.110 5.110 5.112 -0.002 RESID 144 (N): C 169.800 169.800 172.862 -3.062 RESID 144 (N): CA 51.100 51.100 50.877 0.223 RESID 144 (N): CB 39.700 39.700 40.150 -0.450 RESID 144 (N): H 7.690 7.690 7.934 -0.244 RESID 145 (P): HA 4.580 4.580 4.726 -0.146 RESID 145 (P): C 176.200 176.200 175.875 0.325 RESID 145 (P): CA 64.200 64.200 63.112 1.088 RESID 145 (P): CB 32.700 32.700 32.526 0.174 RESID 146 (Q): N 118.600 118.600 121.389 -2.789 RESID 146 (Q): HA 4.810 4.810 4.834 -0.024 RESID 146 (Q): CA 53.000 53.000 52.742 0.258 RESID 146 (Q): CB 32.200 32.200 32.421 -0.221 RESID 146 (Q): H 8.190 8.190 8.171 0.019 RESID 147 (P): HA 4.410 4.410 4.667 -0.257 RESID 147 (P): C 176.200 176.200 175.709 0.491 RESID 147 (P): CA 63.700 63.700 62.931 0.769 RESID 147 (P): CB 32.300 32.300 32.535 -0.235 RESID 148 (L): N 118.100 118.100 123.718 -5.618 RESID 148 (L): HA 4.850 4.850 4.581 0.269 RESID 148 (L): C 175.000 175.000 176.366 -1.366 RESID 148 (L): CA 52.500 52.500 53.179 -0.679 RESID 148 (L): CB 46.900 46.900 44.517 2.383 RESID 148 (L): H 7.210 7.210 7.963 -0.753 RESID 149 (I): N 119.200 119.200 120.092 -0.892 RESID 149 (I): HA 4.860 4.860 4.378 0.482 RESID 149 (I): C 175.500 175.500 174.624 0.876 RESID 149 (I): CA 59.500 59.500 60.011 -0.511 RESID 149 (I): CB 40.300 40.300 37.558 2.742 RESID 149 (I): H 8.430 8.430 8.473 -0.043 RESID 150 (F): N 122.900 122.900 127.028 -4.128 RESID 150 (F): HA 5.790 5.790 4.851 0.939 RESID 150 (F): C 174.900 174.900 174.889 0.011 RESID 150 (F): CA 56.100 56.100 56.277 -0.177 RESID 150 (F): CB 40.700 40.700 39.324 1.376 RESID 150 (F): H 8.870 8.870 8.746 0.124 RESID 151 (H): N 130.500 130.500 126.257 4.243 RESID 151 (H): HA 5.060 5.060 4.715 0.345 RESID 151 (H): C 174.500 174.500 174.396 0.104 RESID 151 (H): CA 56.500 56.500 55.023 1.477 RESID 151 (H): CB 32.900 32.900 30.268 2.632 RESID 151 (H): H 10.150 10.150 8.754 1.396 RESID 152 (M): N 125.100 125.100 126.703 -1.603 RESID 152 (M): HA 5.430 5.430 5.053 0.377 RESID 152 (M): C 174.000 174.000 175.045 -1.045 RESID 152 (M): CA 53.600 53.600 54.199 -0.599 RESID 152 (M): CB 37.400 37.400 34.608 2.792 RESID 152 (M): H 9.170 9.170 8.086 1.084 RESID 153 (E): N 122.400 122.400 123.337 -0.937 RESID 153 (E): HA 5.060 5.060 4.809 0.251 RESID 153 (E): C 175.200 175.200 175.006 0.194 RESID 153 (E): CA 53.900 53.900 55.444 -1.544 RESID 153 (E): CB 31.600 31.600 32.285 -0.685 RESID 153 (E): H 9.000 9.000 8.725 0.275 RESID 154 (M): N 125.100 125.100 127.314 -2.214 RESID 154 (M): HA 4.810 4.810 4.531 0.279 RESID 154 (M): C 175.900 175.900 174.978 0.922 RESID 154 (M): CA 55.000 55.000 56.929 -1.929 RESID 154 (M): CB 30.300 30.300 34.073 -3.773 RESID 154 (M): H 8.810 8.810 8.629 0.181 RESID 155 (L): N 132.100 132.100 122.025 10.075 RESID 155 (L): HA 4.530 4.530 4.870 -0.340 RESID 155 (L): C 177.700 177.700 176.735 0.965 RESID 155 (L): CA 56.800 56.800 54.826 1.974 RESID 155 (L): CB 42.100 42.100 43.202 -1.102 RESID 155 (L): H 9.290 9.290 8.201 1.089 RESID 156 (K): N 116.500 116.500 120.177 -3.677 RESID 156 (K): HA 4.670 4.670 4.750 -0.080 RESID 156 (K): C 173.200 173.200 173.915 -0.715 RESID 156 (K): CA 56.000 56.000 55.134 0.866 RESID 156 (K): CB 36.300 36.300 36.759 -0.459 RESID 156 (K): H 7.920 7.920 7.736 0.184 RESID 157 (V): N 124.800 124.800 123.878 0.922 RESID 157 (V): HA 4.700 4.700 4.910 -0.210 RESID 157 (V): C 175.500 175.500 174.146 1.354 RESID 157 (V): CA 62.500 62.500 60.311 2.189 RESID 157 (V): CB 33.600 33.600 34.287 -0.687 RESID 157 (V): H 9.230 9.230 8.315 0.915 RESID 158 (E): N 126.300 126.300 126.855 -0.555 RESID 158 (E): HA 4.760 4.760 4.689 0.071 RESID 158 (E): C 175.000 175.000 174.900 0.100 RESID 158 (E): CA 54.600 54.600 54.556 0.044 RESID 158 (E): CB 34.000 34.000 34.489 -0.488 RESID 158 (E): H 9.050 9.050 8.695 0.354 RESID 159 (S): N 120.600 120.600 117.700 2.900 RESID 159 (S): HA 4.430 4.430 4.813 -0.383 RESID 159 (S): C 171.900 171.900 172.533 -0.633 RESID 159 (S): CA 58.400 58.400 55.774 2.626 RESID 159 (S): CB 61.900 61.900 63.715 -1.815 RESID 159 (S): H 8.840 8.840 8.630 0.210 RESID 160 (P): HA 4.290 4.290 4.575 -0.285 RESID 160 (P): C 177.400 177.400 176.690 0.710 RESID 160 (P): CA 64.200 64.200 64.036 0.164 RESID 160 (P): CB 31.700 31.700 30.779 0.921 RESID 161 (G): N 110.400 110.400 114.396 -3.996 RESID 161 (G): C 175.600 175.600 175.040 0.560 RESID 161 (G): CA 45.400 45.400 45.745 -0.345 RESID 161 (G): H 8.440 8.440 8.391 0.049 RESID 162 (T): N 108.200 108.200 117.653 -9.453 RESID 162 (T): HA 4.470 4.470 4.406 0.064 RESID 162 (T): C 173.400 173.400 175.384 -1.984 RESID 162 (T): CA 62.400 62.400 62.509 -0.109 RESID 162 (T): CB 70.300 70.300 70.247 0.053 RESID 162 (T): H 7.600 7.600 7.992 -0.392 RESID 163 (Y): N 117.900 117.900 122.559 -4.659 RESID 163 (Y): HA 4.940 4.940 4.626 0.314 RESID 163 (Y): C 174.300 174.300 175.537 -1.237 RESID 163 (Y): CA 54.700 54.700 57.173 -2.473 RESID 163 (Y): CB 40.300 40.300 38.757 1.543 RESID 163 (Y): H 7.070 7.070 7.704 -0.634 RESID 164 (Q): N 121.900 121.900 122.476 -0.576 RESID 164 (Q): HA 4.260 4.260 4.083 0.177 RESID 164 (Q): C 175.500 175.500 174.133 1.367 RESID 164 (Q): CA 55.700 55.700 56.118 -0.418 RESID 164 (Q): CB 29.500 29.500 28.659 0.841 RESID 164 (Q): H 8.720 8.720 8.555 0.165 RESID 165 (Q): N 125.000 125.000 122.944 2.056 RESID 165 (Q): HA 4.390 4.390 4.298 0.092 RESID 165 (Q): C 174.600 174.600 175.304 -0.704 RESID 165 (Q): CA 55.900 55.900 55.740 0.160 RESID 165 (Q): CB 30.200 30.200 29.272 0.928 RESID 165 (Q): H 8.640 8.640 8.497 0.143 N HA C CA CB H RESID 3 (D): ----- 0.089 -1.066 -0.082 -0.850 ----- RESID 4 (I): -2.272 -0.142 -0.893 0.468 0.618 -0.089 RESID 5 (I): -0.355 0.144 1.396 -0.033 -0.698 -0.030 RESID 6 (A): 3.497 0.093 0.806 -0.051 0.214 0.152 RESID 7 (R): 1.201 -0.001 1.711 1.021 0.665 0.587 RESID 8 (L): 1.538 0.052 0.120 0.874 -0.708 0.158 RESID 9 (R): 1.829 -0.147 1.997 0.867 -0.116 0.520 RESID 10 (E): 1.522 -0.069 -0.094 0.898 0.613 0.141 RESID 11 (D): -1.442 0.588 0.421 -0.111 1.703 0.083 RESID 12 (G): 0.373 ----- -0.803 2.176 ----- 0.440 RESID 13 (I): 1.109 0.602 1.401 0.528 2.111 0.520 RESID 14 (Q): 5.733 -0.039 1.072 -0.727 -3.235 0.923 RESID 15 (K): 2.942 1.847 -0.674 0.240 1.928 0.587 RESID 16 (R): 7.988 0.154 0.873 -0.266 -0.361 0.759 RESID 17 (V): 2.314 -0.471 0.347 2.804 -1.618 0.591 RESID 18 (I): 3.279 -0.049 -0.515 -1.438 -0.334 0.196 RESID 19 (Q): 1.872 -0.001 -0.283 0.303 3.193 0.563 RESID 20 (E): 0.419 -0.090 0.826 0.573 -0.166 -0.048 RESID 21 (G): -4.915 ----- -3.071 -1.596 ----- 1.210 RESID 22 (R): -3.627 0.204 -0.818 -1.386 2.724 0.650 RESID 23 (G): 1.496 ----- 0.998 0.429 ----- 0.092 RESID 24 (E): 0.592 -0.066 1.501 -0.552 0.315 0.172 RESID 25 (L): 2.983 -0.400 -0.703 1.248 -0.503 0.388 RESID 26 (P): ----- -0.432 -2.686 0.223 -1.310 ----- RESID 27 (D): -0.331 0.062 -0.057 -2.699 -0.654 0.211 RESID 28 (F): 3.914 -0.065 0.497 0.891 2.057 0.114 RESID 29 (Q): 0.423 -0.223 1.428 1.361 -0.735 0.724 RESID 30 (D): 3.752 -0.410 0.123 1.925 0.377 0.317 RESID 31 (G): -1.250 ----- 2.366 0.200 ----- 0.089 RESID 32 (T): 7.282 0.102 -1.031 2.977 -0.677 1.210 RESID 33 (K): -1.774 0.657 0.098 0.341 2.156 1.057 RESID 34 (A): 2.958 0.593 -0.730 -0.323 0.930 1.049 RESID 35 (T): -2.489 0.414 0.179 -0.150 0.243 0.556 RESID 36 (F): -0.937 0.472 0.344 -0.598 0.685 0.846 RESID 37 (H): 0.842 0.178 0.361 -1.119 1.501 -0.151 RESID 38 (Y): 1.246 1.025 0.666 -0.604 2.464 -0.033 RESID 39 (R): -4.383 0.690 0.144 -0.040 1.079 0.946 RESID 40 (T): 3.313 0.279 -0.166 0.760 0.872 0.969 RESID 41 (L): 6.481 0.127 1.885 0.547 -0.822 1.255 RESID 42 (H): -0.234 -0.247 -0.714 -0.488 0.767 -0.439 RESID 43 (S): -7.292 0.093 -0.570 -3.795 -0.300 0.029 RESID 44 (D): 4.512 -0.212 -0.134 -1.324 -0.502 -0.431 RESID 45 (D): -1.783 -0.060 0.563 0.109 -0.570 -0.411 RESID 46 (E): -0.116 -0.202 0.454 1.072 -0.944 -0.075 RESID 47 (G): 1.681 ----- 0.138 1.165 ----- -0.549 RESID 48 (T): 3.720 -0.453 0.348 3.277 -1.793 1.105 RESID 49 (V): -1.415 -0.055 0.719 0.957 0.447 0.059 RESID 50 (L): 2.141 -0.222 -0.901 0.853 1.291 0.812 RESID 51 (D): -5.971 0.196 0.671 0.735 3.755 -0.560 RESID 52 (D): -0.034 0.470 1.926 -0.118 -0.358 0.240 RESID 53 (S): 4.496 -0.217 0.945 3.751 -3.905 0.693 RESID 54 (R): 1.694 -0.146 1.607 1.899 0.705 0.475 RESID 55 (A): 0.244 -0.033 0.198 0.257 -0.250 -0.752 RESID 56 (R): -2.871 0.141 -0.104 1.049 0.456 -0.152 RESID 57 (G): -1.413 ----- -0.235 0.765 ----- -0.049 RESID 58 (K): 0.962 -0.030 -1.129 0.786 0.711 -0.318 RESID 59 (P): ----- -0.248 -0.523 0.576 -1.002 ----- RESID 60 (M): 1.909 -0.311 -1.369 -0.340 -1.368 -0.035 RESID 61 (E): 1.490 0.718 -0.025 -1.907 1.073 -0.798 RESID 62 (L): -2.479 0.162 -0.409 1.024 2.081 0.553 RESID 63 (I): 1.012 0.433 0.206 0.063 -1.675 0.442 RESID 64 (I): 2.423 -0.358 1.874 0.821 -0.081 0.823 RESID 65 (G): 1.307 ----- 1.639 -0.508 ----- 0.512 RESID 66 (K): 2.003 -0.005 0.169 -1.857 -2.098 -0.168 RESID 67 (K): -0.117 -0.389 0.150 -0.804 -4.141 0.996 RESID 68 (F): 2.956 0.098 1.217 1.054 -0.457 0.183 RESID 69 (K): -0.902 -0.583 -1.929 0.962 -0.260 -0.855 RESID 70 (L): -6.147 0.090 ----- -1.699 -0.315 -2.217 RESID 71 (P): ----- -0.223 1.019 1.198 -0.031 ----- RESID 72 (V): -2.599 0.229 -0.501 -1.624 -0.947 0.714 RESID 73 (W): 0.678 0.056 -0.485 -1.057 -0.108 -0.251 RESID 74 (E): 0.173 -0.425 -2.089 1.531 -0.047 -0.955 RESID 75 (T): -1.421 -0.387 ----- -0.048 -0.060 -0.002 RESID 76 (I): -7.847 ----- ----- ----- ----- 0.182 RESID 77 (V): 7.112 -0.473 -0.976 2.094 -0.121 0.159 RESID 78 (C): -8.427 -1.058 -2.478 0.028 -1.330 -1.360 RESID 79 (T): -6.544 0.166 1.048 -0.657 2.320 -0.338 RESID 80 (M): 2.857 -0.199 -0.711 1.723 -0.927 0.350 RESID 81 (R): -4.934 -0.319 1.552 1.054 1.319 -1.140 RESID 82 (E): -1.017 -0.670 -0.486 2.228 0.646 0.058 RESID 83 (G): -0.754 ----- -0.204 0.528 ----- -0.293 RESID 84 (E): 1.953 -0.599 0.498 0.979 1.734 0.083 RESID 85 (I): -1.688 0.583 1.674 0.190 0.343 0.430 RESID 86 (A): -1.373 0.035 -1.236 0.029 1.671 0.729 RESID 87 (Q): -6.088 0.351 0.144 -0.277 1.259 0.777 RESID 88 (F): 1.268 0.355 0.500 -1.425 0.332 0.865 RESID 89 (L): 11.899 -0.651 -0.073 1.025 -0.352 0.290 RESID 90 (C): 8.144 0.304 -1.432 0.884 -1.146 0.921 RESID 91 (D): -3.059 -0.159 -2.219 0.281 0.676 -0.233 RESID 92 (I): -3.565 -0.333 0.814 1.731 1.187 -0.153 RESID 93 (K): -2.616 0.204 -0.449 -0.016 -1.051 0.812 RESID 94 (H): -0.357 0.100 1.384 -0.378 1.917 0.194 RESID 95 (V): -8.842 0.466 -0.329 -1.675 1.479 0.568 RESID 96 (V): 2.082 0.137 1.031 -0.074 0.048 -0.289 RESID 97 (L): 2.800 -0.079 -0.130 0.383 0.721 0.729 RESID 98 (Y): -4.167 -0.476 -2.184 1.703 0.971 0.547 RESID 99 (P): ----- -0.095 -0.843 2.452 0.533 ----- RESID 100 (L): -2.190 -0.210 1.859 0.851 0.469 -0.035 RESID 101 (V): 1.799 -0.330 1.145 0.862 0.710 0.006 RESID 102 (A): 0.222 -0.099 0.994 -0.069 0.070 1.121 RESID 103 (K): 3.375 -0.803 1.910 4.012 1.264 -0.785 RESID 104 (S): 0.822 -0.300 1.592 2.242 -2.103 -0.506 RESID 105 (L): -0.002 0.116 2.032 -0.297 -0.607 -0.261 RESID 106 (R): -1.266 -0.183 0.493 0.698 0.820 0.468 RESID 107 (N): 1.539 -0.003 -1.213 -1.079 -0.126 -0.740 RESID 108 (I): -1.291 0.259 -1.405 -0.042 2.216 0.609 RESID 109 (A): 4.834 0.321 -1.301 -1.023 1.123 0.525 RESID 110 (V): -0.957 0.548 0.092 -2.004 0.786 0.465 RESID 111 (G): 5.144 ----- 0.888 0.376 ----- 0.843 RESID 112 (K): -4.418 0.041 0.521 0.201 0.611 0.022 RESID 113 (D): -2.700 0.061 -0.011 -0.455 0.398 0.399 RESID 114 (P): ----- 0.103 -0.532 -0.550 0.110 ----- RESID 115 (L): 0.730 -0.091 0.498 -0.244 -0.466 0.909 RESID 116 (E): 1.804 0.035 0.320 1.817 0.521 -0.449 RESID 117 (G): 0.107 ----- 0.535 0.457 ----- 0.138 RESID 118 (Q): -0.417 0.369 ----- -0.235 2.699 -0.153 RESID 120 (H): ----- 0.093 ----- 2.450 -0.219 ----- RESID 121 (C): ----- ----- 0.773 ----- ----- ----- RESID 122 (C): 2.879 -0.049 ----- -7.462 14.957 -0.415 RESID 123 (G): ----- ----- 1.304 0.124 ----- ----- RESID 124 (V): -2.833 -0.044 0.932 1.863 0.325 0.028 RESID 125 (A): -4.878 0.066 1.582 0.036 0.067 -0.053 RESID 126 (Q): -2.646 -0.142 ----- 1.185 0.143 0.033 RESID 128 (R): ----- -0.090 0.145 0.363 1.003 ----- RESID 129 (E): -2.697 0.110 ----- -0.436 0.462 -0.250 RESID 130 (H): ----- -0.187 ----- 0.318 0.062 ----- RESID 131 (S): ----- -0.070 ----- 0.184 -2.474 ----- RESID 132 (S): ----- -0.068 2.435 0.853 1.153 ----- RESID 133 (L): 1.841 -0.379 0.744 1.083 -0.922 1.979 RESID 134 (G): -1.819 ----- 0.398 0.276 ----- 0.899 RESID 135 (H): -0.146 -0.078 ----- -0.684 3.306 -0.337 RESID 136 (A): ----- -0.232 2.217 3.023 -2.004 ----- RESID 137 (D): -1.321 -0.216 1.511 -0.454 -3.663 0.396 RESID 138 (L): 6.422 -0.121 0.779 -0.131 -0.440 -0.034 RESID 139 (D): 2.490 0.145 1.789 2.204 -0.925 0.180 RESID 140 (A): 1.221 0.072 1.253 0.672 -0.572 0.357 RESID 141 (L): 3.109 -0.102 0.106 0.219 0.642 -0.296 RESID 142 (Q): 1.659 0.112 0.103 0.692 0.063 -0.308 RESID 143 (Q): -1.649 -0.143 0.182 0.737 -0.438 -0.743 RESID 144 (N): -0.804 -0.002 -3.062 0.223 -0.450 -0.244 RESID 145 (P): ----- -0.146 0.325 1.088 0.174 ----- RESID 146 (Q): -2.789 -0.024 ----- 0.258 -0.221 0.019 RESID 147 (P): ----- -0.257 0.491 0.769 -0.235 ----- RESID 148 (L): -5.618 0.269 -1.366 -0.679 2.383 -0.753 RESID 149 (I): -0.892 0.482 0.876 -0.511 2.742 -0.043 RESID 150 (F): -4.128 0.939 0.011 -0.177 1.376 0.124 RESID 151 (H): 4.243 0.345 0.104 1.477 2.632 1.396 RESID 152 (M): -1.603 0.377 -1.045 -0.599 2.792 1.084 RESID 153 (E): -0.937 0.251 0.194 -1.544 -0.685 0.275 RESID 154 (M): -2.214 0.279 0.922 -1.929 -3.773 0.181 RESID 155 (L): 10.075 -0.340 0.965 1.974 -1.102 1.089 RESID 156 (K): -3.677 -0.080 -0.715 0.866 -0.459 0.184 RESID 157 (V): 0.922 -0.210 1.354 2.189 -0.687 0.915 RESID 158 (E): -0.555 0.071 0.100 0.044 -0.488 0.354 RESID 159 (S): 2.900 -0.383 -0.633 2.626 -1.815 0.210 RESID 160 (P): ----- -0.285 0.710 0.164 0.921 ----- RESID 161 (G): -3.996 ----- 0.560 -0.345 ----- 0.049 RESID 162 (T): -9.453 0.064 -1.984 -0.109 0.053 -0.392 RESID 163 (Y): -4.659 0.314 -1.237 -2.473 1.543 -0.634 RESID 164 (Q): -0.576 0.177 1.367 -0.418 0.841 0.165 RESID 165 (Q): 2.056 0.092 -0.704 0.160 0.928 0.143 DATA CS_STAT_INFO N RMS: 3.594 ppm Count: 144 Average Difference: -0.067 +/- 3.606 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 173 Average Difference: -0.036 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 1.135 ppm Count: 149 Average Difference: -0.185 +/- 1.124 ppm DATA CS_STAT_INFO CA RMS: 1.400 ppm Count: 160 Average Difference: -0.293 +/- 1.373 ppm DATA CS_STAT_INFO CB RMS: 1.871 ppm Count: 147 Average Difference: -0.289 +/- 1.855 ppm DATA CS_STAT_INFO HN RMS: 0.626 ppm Count: 144 Average Difference: -0.197 +/- 0.597 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 3.970 3.970 4.356 -0.386 RESID 2 (A): CA 51.900 51.900 52.353 -0.453 RESID 2 (A): CB 20.300 20.300 19.322 0.978 RESID 3 (D): HA 4.730 4.730 4.853 -0.123 RESID 3 (D): C 176.300 176.300 175.081 1.219 RESID 3 (D): CA 53.600 53.600 54.158 -0.558 RESID 3 (D): CB 41.500 41.500 41.367 0.133 RESID 4 (I): N 123.600 123.600 123.106 0.494 RESID 4 (I): HA 3.840 3.840 4.124 -0.284 RESID 4 (I): C 176.900 176.900 177.131 -0.231 RESID 4 (I): CA 63.800 63.800 62.447 1.353 RESID 4 (I): CB 38.500 38.500 39.047 -0.547 RESID 4 (I): H 8.430 8.430 8.432 -0.002 RESID 5 (I): N 120.000 120.000 121.408 -1.408 RESID 5 (I): HA 3.740 3.740 3.634 0.106 RESID 5 (I): C 179.400 179.400 177.805 1.595 RESID 5 (I): CA 64.200 64.200 64.118 0.082 RESID 5 (I): CB 35.800 35.800 36.446 -0.646 RESID 5 (I): H 7.840 7.840 8.126 -0.286 RESID 6 (A): N 124.500 124.500 121.043 3.457 RESID 6 (A): HA 4.100 4.100 4.175 -0.075 RESID 6 (A): C 180.000 180.000 178.997 1.003 RESID 6 (A): CA 55.100 55.100 55.009 0.091 RESID 6 (A): CB 18.500 18.500 17.866 0.634 RESID 6 (A): H 8.040 8.040 8.219 -0.179 RESID 7 (R): N 119.200 119.200 117.471 1.729 RESID 7 (R): HA 4.090 4.090 4.146 -0.056 RESID 7 (R): C 179.800 179.800 177.538 2.262 RESID 7 (R): CA 59.200 59.200 58.379 0.821 RESID 7 (R): CB 30.000 30.000 29.469 0.531 RESID 7 (R): H 8.080 8.080 8.101 -0.021 RESID 8 (L): N 120.100 120.100 118.573 1.527 RESID 8 (L): HA 4.100 4.100 4.229 -0.129 RESID 8 (L): C 179.400 179.400 179.191 0.209 RESID 8 (L): CA 58.100 58.100 56.969 1.131 RESID 8 (L): CB 41.000 41.000 42.069 -1.069 RESID 8 (L): H 8.220 8.220 7.991 0.229 RESID 9 (R): N 120.700 120.700 119.556 1.144 RESID 9 (R): HA 4.010 4.010 4.258 -0.248 RESID 9 (R): C 180.800 180.800 178.500 2.300 RESID 9 (R): CA 59.800 59.800 58.628 1.172 RESID 9 (R): CB 29.800 29.800 29.570 0.230 RESID 9 (R): H 8.010 8.010 7.496 0.514 RESID 10 (E): N 119.700 119.700 118.831 0.869 RESID 10 (E): HA 4.150 4.150 4.242 -0.092 RESID 10 (E): C 176.900 176.900 177.105 -0.205 RESID 10 (E): CA 58.700 58.700 57.791 0.909 RESID 10 (E): CB 29.400 29.400 28.812 0.588 RESID 10 (E): H 7.970 7.970 8.005 -0.035 RESID 11 (D): N 117.800 117.800 118.976 -1.176 RESID 11 (D): HA 5.210 5.210 4.597 0.613 RESID 11 (D): C 177.000 177.000 176.697 0.303 RESID 11 (D): CA 53.300 53.300 53.882 -0.582 RESID 11 (D): CB 42.700 42.700 40.868 1.832 RESID 11 (D): H 7.630 7.630 7.598 0.032 RESID 12 (G): N 107.600 107.600 107.433 0.167 RESID 12 (G): C 173.800 173.800 174.569 -0.769 RESID 12 (G): CA 47.600 47.600 45.674 1.926 RESID 12 (G): H 8.010 8.010 7.738 0.272 RESID 13 (I): N 120.200 120.200 120.206 -0.006 RESID 13 (I): HA 4.880 4.880 4.189 0.691 RESID 13 (I): C 175.000 175.000 174.291 0.709 RESID 13 (I): CA 60.400 60.400 60.335 0.065 RESID 13 (I): CB 40.900 40.900 38.755 2.145 RESID 13 (I): H 8.000 8.000 7.492 0.508 RESID 14 (Q): N 126.100 126.100 122.246 3.854 RESID 14 (Q): HA 4.570 4.570 4.595 -0.025 RESID 14 (Q): C 174.900 174.900 174.725 0.175 RESID 14 (Q): CA 54.100 54.100 54.206 -0.106 RESID 14 (Q): CB 29.700 29.700 32.089 -2.389 RESID 14 (Q): H 9.130 9.130 7.869 1.261 RESID 15 (K): N 127.900 127.900 119.754 8.146 RESID 15 (K): HA 4.690 4.690 2.879 1.811 RESID 15 (K): C 174.600 174.600 174.625 -0.025 RESID 15 (K): CA 55.500 55.500 54.973 0.527 RESID 15 (K): CB 34.900 34.900 33.662 1.238 RESID 15 (K): H 8.670 8.670 8.150 0.520 RESID 16 (R): N 128.000 128.000 123.584 4.416 RESID 16 (R): HA 4.470 4.470 4.328 0.142 RESID 16 (R): C 174.900 174.900 174.125 0.775 RESID 16 (R): CA 55.000 55.000 56.024 -1.024 RESID 16 (R): CB 33.300 33.300 32.828 0.472 RESID 16 (R): H 8.800 8.800 8.068 0.732 RESID 17 (V): N 127.300 127.300 125.284 2.016 RESID 17 (V): HA 3.640 3.640 4.108 -0.468 RESID 17 (V): C 175.400 175.400 175.708 -0.308 RESID 17 (V): CA 64.700 64.700 61.881 2.819 RESID 17 (V): CB 31.600 31.600 33.609 -2.009 RESID 17 (V): H 9.080 9.080 8.393 0.687 RESID 18 (I): N 131.000 131.000 128.302 2.698 RESID 18 (I): HA 3.990 3.990 4.012 -0.022 RESID 18 (I): C 175.800 175.800 176.443 -0.643 RESID 18 (I): CA 61.900 61.900 63.324 -1.424 RESID 18 (I): CB 38.300 38.300 38.475 -0.175 RESID 18 (I): H 8.860 8.860 8.668 0.192 RESID 19 (Q): N 120.600 120.600 118.691 1.909 RESID 19 (Q): HA 4.570 4.570 4.579 -0.009 RESID 19 (Q): C 174.200 174.200 174.459 -0.259 RESID 19 (Q): CA 54.700 54.700 54.425 0.275 RESID 19 (Q): CB 33.400 33.400 30.413 2.987 RESID 19 (Q): H 8.260 8.260 7.719 0.541 RESID 20 (E): N 126.600 126.600 126.548 0.052 RESID 20 (E): HA 4.150 4.150 4.225 -0.075 RESID 20 (E): C 177.800 177.800 176.443 1.357 RESID 20 (E): CA 57.100 57.100 56.553 0.547 RESID 20 (E): CB 30.100 30.100 29.858 0.242 RESID 20 (E): H 8.880 8.880 8.846 0.034 RESID 21 (G): N 109.100 109.100 113.638 -4.538 RESID 21 (G): C 171.600 171.600 174.067 -2.467 RESID 21 (G): CA 43.600 43.600 45.133 -1.533 RESID 21 (G): H 9.540 9.540 8.145 1.395 RESID 22 (R): N 117.200 117.200 121.977 -4.777 RESID 22 (R): HA 4.690 4.690 4.487 0.203 RESID 22 (R): C 176.200 176.200 176.799 -0.599 RESID 22 (R): CA 54.400 54.400 56.219 -1.819 RESID 22 (R): CB 33.200 33.200 31.384 1.816 RESID 22 (R): H 8.500 8.500 7.924 0.576 RESID 23 (G): N 108.200 108.200 107.444 0.756 RESID 23 (G): C 174.100 174.100 174.418 -0.318 RESID 23 (G): CA 45.100 45.100 44.453 0.647 RESID 23 (G): H 8.600 8.600 8.366 0.234 RESID 24 (E): N 120.000 120.000 118.779 1.221 RESID 24 (E): HA 4.420 4.420 4.138 0.281 RESID 24 (E): C 177.000 177.000 176.969 0.031 RESID 24 (E): CA 54.800 54.800 56.254 -1.454 RESID 24 (E): CB 30.900 30.900 30.450 0.450 RESID 24 (E): H 8.510 8.510 8.436 0.074 RESID 25 (L): N 126.400 126.400 125.484 0.916 RESID 25 (L): HA 4.300 4.300 4.391 -0.091 RESID 25 (L): C 175.000 175.000 175.955 -0.955 RESID 25 (L): CA 54.100 54.100 54.112 -0.012 RESID 25 (L): CB 42.200 42.200 42.367 -0.167 RESID 25 (L): H 8.830 8.830 8.460 0.370 RESID 26 (P): HA 4.210 4.210 4.611 -0.401 RESID 26 (P): C 173.800 173.800 176.357 -2.557 RESID 26 (P): CA 62.400 62.400 62.442 -0.042 RESID 26 (P): CB 31.300 31.300 32.413 -1.113 RESID 27 (D): N 118.700 118.700 118.247 0.453 RESID 27 (D): HA 4.520 4.520 4.433 0.087 RESID 27 (D): C 176.800 176.800 176.097 0.703 RESID 27 (D): CA 54.000 54.000 56.069 -2.069 RESID 27 (D): CB 40.300 40.300 40.823 -0.523 RESID 27 (D): H 8.240 8.240 8.238 0.002 RESID 28 (F): N 119.300 119.300 116.741 2.559 RESID 28 (F): HA 4.010 4.010 4.163 -0.153 RESID 28 (F): C 174.800 174.800 174.170 0.630 RESID 28 (F): CA 60.100 60.100 58.837 1.263 RESID 28 (F): CB 38.300 38.300 36.846 1.454 RESID 28 (F): H 8.030 8.030 7.920 0.110 RESID 29 (Q): N 117.700 117.700 118.582 -0.882 RESID 29 (Q): HA 4.420 4.420 4.637 -0.217 RESID 29 (Q): C 176.000 176.000 174.376 1.624 RESID 29 (Q): CA 55.000 55.000 54.308 0.692 RESID 29 (Q): CB 31.200 31.200 31.620 -0.420 RESID 29 (Q): H 8.220 8.220 7.642 0.578 RESID 30 (D): N 123.300 123.300 119.624 3.676 RESID 30 (D): HA 4.180 4.180 4.524 -0.344 RESID 30 (D): C 177.000 177.000 176.601 0.399 RESID 30 (D): CA 56.600 56.600 54.752 1.848 RESID 30 (D): CB 40.100 40.100 39.325 0.775 RESID 30 (D): H 8.850 8.850 8.509 0.341 RESID 31 (G): N 110.900 110.900 112.074 -1.174 RESID 31 (G): C 175.500 175.500 172.969 2.531 RESID 31 (G): CA 45.100 45.100 44.739 0.360 RESID 31 (G): H 8.950 8.950 8.910 0.040 RESID 32 (T): N 123.400 123.400 116.210 7.190 RESID 32 (T): HA 4.430 4.430 4.326 0.104 RESID 32 (T): C 172.100 172.100 172.913 -0.813 RESID 32 (T): CA 65.600 65.600 62.571 3.029 RESID 32 (T): CB 69.400 69.400 70.337 -0.937 RESID 32 (T): H 8.600 8.600 7.340 1.260 RESID 33 (K): N 127.800 127.800 129.417 -1.617 RESID 33 (K): HA 5.040 5.040 4.724 0.316 RESID 33 (K): C 175.000 175.000 175.049 -0.049 RESID 33 (K): CA 55.000 55.000 54.520 0.480 RESID 33 (K): CB 34.600 34.600 32.792 1.808 RESID 33 (K): H 9.140 9.140 8.283 0.857 RESID 34 (A): N 134.600 134.600 131.289 3.311 RESID 34 (A): HA 5.330 5.330 4.779 0.551 RESID 34 (A): C 175.100 175.100 175.982 -0.882 RESID 34 (A): CA 50.500 50.500 50.980 -0.480 RESID 34 (A): CB 21.700 21.700 20.406 1.294 RESID 34 (A): H 9.570 9.570 8.560 1.010 RESID 35 (T): N 120.100 120.100 122.914 -2.814 RESID 35 (T): HA 5.370 5.370 4.972 0.398 RESID 35 (T): C 173.800 173.800 173.420 0.380 RESID 35 (T): CA 61.900 61.900 61.620 0.280 RESID 35 (T): CB 69.700 69.700 69.709 -0.009 RESID 35 (T): H 9.090 9.090 8.596 0.494 RESID 36 (F): N 122.200 122.200 123.475 -1.275 RESID 36 (F): HA 5.460 5.460 5.042 0.418 RESID 36 (F): C 173.200 173.200 172.896 0.304 RESID 36 (F): CA 55.500 55.500 55.899 -0.399 RESID 36 (F): CB 41.600 41.600 40.733 0.867 RESID 36 (F): H 8.810 8.810 7.901 0.909 RESID 37 (H): N 118.700 118.700 117.711 0.989 RESID 37 (H): HA 5.310 5.310 5.153 0.157 RESID 37 (H): C 175.600 175.600 175.096 0.504 RESID 37 (H): CA 55.300 55.300 56.191 -0.891 RESID 37 (H): CB 34.400 34.400 33.087 1.313 RESID 37 (H): H 8.740 8.740 8.810 -0.070 RESID 38 (Y): N 118.000 118.000 117.438 0.562 RESID 38 (Y): HA 6.240 6.240 5.247 0.993 RESID 38 (Y): C 174.000 174.000 173.384 0.616 RESID 38 (Y): CA 55.700 55.700 56.291 -0.591 RESID 38 (Y): CB 44.300 44.300 41.951 2.349 RESID 38 (Y): H 9.530 9.530 9.579 -0.049 RESID 39 (R): N 120.600 120.600 124.922 -4.322 RESID 39 (R): HA 5.360 5.360 4.676 0.684 RESID 39 (R): C 175.200 175.200 175.093 0.107 RESID 39 (R): CA 55.100 55.100 55.041 0.059 RESID 39 (R): CB 34.700 34.700 33.450 1.250 RESID 39 (R): H 9.340 9.340 8.324 1.016 RESID 40 (T): N 123.200 123.200 118.949 4.251 RESID 40 (T): HA 5.480 5.480 4.889 0.591 RESID 40 (T): C 173.600 173.600 173.743 -0.143 RESID 40 (T): CA 61.300 61.300 60.758 0.542 RESID 40 (T): CB 70.100 70.100 68.853 1.248 RESID 40 (T): H 9.220 9.220 8.040 1.180 RESID 41 (L): N 128.300 128.300 122.230 6.070 RESID 41 (L): HA 5.280 5.280 5.161 0.119 RESID 41 (L): C 176.700 176.700 175.099 1.601 RESID 41 (L): CA 53.700 53.700 53.234 0.466 RESID 41 (L): CB 44.800 44.800 45.858 -1.058 RESID 41 (L): H 9.770 9.770 8.353 1.417 RESID 42 (H): N 118.700 118.700 119.680 -0.980 RESID 42 (H): HA 4.420 4.420 4.630 -0.210 RESID 42 (H): C 175.700 175.700 176.434 -0.734 RESID 42 (H): CA 57.600 57.600 58.498 -0.898 RESID 42 (H): CB 31.500 31.500 30.615 0.885 RESID 42 (H): H 8.230 8.230 8.603 -0.373 RESID 43 (S): N 115.100 115.100 122.628 -7.528 RESID 43 (S): HA 4.370 4.370 4.262 0.108 RESID 43 (S): C 174.800 174.800 175.555 -0.755 RESID 43 (S): CA 57.900 57.900 61.236 -3.337 RESID 43 (S): CB 63.300 63.300 63.573 -0.273 RESID 43 (S): H 8.740 8.740 8.688 0.052 RESID 44 (D): N 120.800 120.800 117.445 3.355 RESID 44 (D): HA 4.610 4.610 4.845 -0.235 RESID 44 (D): C 176.200 176.200 176.193 0.007 RESID 44 (D): CA 53.100 53.100 54.143 -1.043 RESID 44 (D): CB 40.900 40.900 42.615 -1.715 RESID 44 (D): H 8.020 8.020 8.535 -0.515 RESID 45 (D): N 118.700 118.700 121.075 -2.375 RESID 45 (D): HA 4.360 4.360 4.412 -0.052 RESID 45 (D): C 177.400 177.400 176.784 0.616 RESID 45 (D): CA 56.300 56.300 56.759 -0.459 RESID 45 (D): CB 40.500 40.500 41.221 -0.722 RESID 45 (D): H 8.140 8.140 8.744 -0.604 RESID 46 (E): N 118.700 118.700 117.856 0.844 RESID 46 (E): HA 4.120 4.120 4.333 -0.213 RESID 46 (E): C 177.300 177.300 176.638 0.662 RESID 46 (E): CA 57.800 57.800 56.219 1.581 RESID 46 (E): CB 29.700 29.700 30.508 -0.808 RESID 46 (E): H 8.290 8.290 8.163 0.127 RESID 47 (G): N 109.200 109.200 108.217 0.983 RESID 47 (G): C 174.700 174.700 174.415 0.285 RESID 47 (G): CA 46.800 46.800 45.661 1.139 RESID 47 (G): H 8.000 8.000 8.437 -0.437 RESID 48 (T): N 117.500 117.500 114.077 3.423 RESID 48 (T): HA 3.940 3.940 4.481 -0.541 RESID 48 (T): C 174.500 174.500 174.098 0.402 RESID 48 (T): CA 64.200 64.200 60.733 3.467 RESID 48 (T): CB 68.800 68.800 70.489 -1.689 RESID 48 (T): H 8.730 8.730 7.561 1.169 RESID 49 (V): N 127.100 127.100 128.794 -1.694 RESID 49 (V): HA 4.180 4.180 4.030 0.150 RESID 49 (V): C 176.800 176.800 175.783 1.017 RESID 49 (V): CA 63.000 63.000 62.202 0.798 RESID 49 (V): CB 32.700 32.700 32.246 0.454 RESID 49 (V): H 8.560 8.560 8.695 -0.135 RESID 50 (L): N 129.000 129.000 126.903 2.097 RESID 50 (L): HA 4.390 4.390 4.579 -0.189 RESID 50 (L): C 175.700 175.700 176.886 -1.186 RESID 50 (L): CA 57.000 57.000 55.985 1.015 RESID 50 (L): CB 44.200 44.200 42.751 1.449 RESID 50 (L): H 9.270 9.270 8.379 0.891 RESID 51 (D): N 113.700 113.700 120.038 -6.338 RESID 51 (D): HA 5.090 5.090 4.823 0.267 RESID 51 (D): C 174.300 174.300 173.597 0.703 RESID 51 (D): CA 54.500 54.500 53.758 0.742 RESID 51 (D): CB 48.400 48.400 44.540 3.860 RESID 51 (D): H 7.360 7.360 7.916 -0.556 RESID 52 (D): N 120.000 120.000 119.779 0.221 RESID 52 (D): HA 5.160 5.160 4.637 0.523 RESID 52 (D): C 177.000 177.000 175.204 1.796 RESID 52 (D): CA 53.300 53.300 53.584 -0.284 RESID 52 (D): CB 43.400 43.400 43.800 -0.400 RESID 52 (D): H 8.330 8.330 8.100 0.230 RESID 53 (S): N 123.900 123.900 120.286 3.614 RESID 53 (S): HA 4.430 4.430 4.650 -0.220 RESID 53 (S): C 177.300 177.300 176.320 0.980 RESID 53 (S): CA 62.700 62.700 59.162 3.538 RESID 53 (S): CB 61.200 61.200 65.024 -3.824 RESID 53 (S): H 8.930 8.930 8.182 0.748 RESID 54 (R): N 123.800 123.800 121.873 1.927 RESID 54 (R): HA 3.550 3.550 3.707 -0.157 RESID 54 (R): C 179.500 179.500 177.704 1.796 RESID 54 (R): CA 59.700 59.700 57.729 1.971 RESID 54 (R): CB 29.100 29.100 28.459 0.641 RESID 54 (R): H 8.430 8.430 7.894 0.536 RESID 55 (A): N 121.900 121.900 121.858 0.042 RESID 55 (A): HA 4.100 4.100 4.095 0.005 RESID 55 (A): C 179.100 179.100 178.731 0.369 RESID 55 (A): CA 54.400 54.400 54.160 0.240 RESID 55 (A): CB 18.000 18.000 18.225 -0.225 RESID 55 (A): H 7.460 7.460 8.262 -0.802 RESID 56 (R): N 115.000 115.000 117.250 -2.250 RESID 56 (R): HA 4.430 4.430 4.254 0.176 RESID 56 (R): C 177.300 177.300 177.160 0.140 RESID 56 (R): CA 56.700 56.700 56.236 0.464 RESID 56 (R): CB 30.900 30.900 30.821 0.079 RESID 56 (R): H 7.490 7.490 7.647 -0.157 RESID 57 (G): N 106.700 106.700 106.128 0.572 RESID 57 (G): C 173.600 173.600 174.929 -1.329 RESID 57 (G): CA 46.000 46.000 45.303 0.697 RESID 57 (G): H 7.750 7.750 7.656 0.094 RESID 58 (K): N 120.200 120.200 121.134 -0.934 RESID 58 (K): HA 4.850 4.850 4.891 -0.041 RESID 58 (K): C 172.900 172.900 174.615 -1.715 RESID 58 (K): CA 53.800 53.800 52.712 1.088 RESID 58 (K): CB 34.400 34.400 33.392 1.008 RESID 58 (K): H 7.580 7.580 7.808 -0.228 RESID 59 (P): HA 4.050 4.050 4.229 -0.179 RESID 59 (P): C 175.700 175.700 176.441 -0.741 RESID 59 (P): CA 62.400 62.400 61.914 0.486 RESID 59 (P): CB 31.400 31.400 32.137 -0.737 RESID 60 (M): N 121.300 121.300 120.357 0.943 RESID 60 (M): HA 4.350 4.350 4.703 -0.353 RESID 60 (M): C 173.400 173.400 175.326 -1.926 RESID 60 (M): CA 53.600 53.600 53.961 -0.361 RESID 60 (M): CB 31.900 31.900 33.515 -1.615 RESID 60 (M): H 8.300 8.300 8.149 0.151 RESID 61 (E): N 119.700 119.700 119.449 0.251 RESID 61 (E): HA 5.190 5.190 4.530 0.660 RESID 61 (E): C 175.200 175.200 175.191 0.009 RESID 61 (E): CA 54.000 54.000 55.993 -1.994 RESID 61 (E): CB 32.900 32.900 31.815 1.085 RESID 61 (E): H 7.480 7.480 8.315 -0.835 RESID 62 (L): N 124.200 124.200 126.013 -1.813 RESID 62 (L): HA 4.520 4.520 4.509 0.011 RESID 62 (L): C 174.200 174.200 174.542 -0.342 RESID 62 (L): CA 54.600 54.600 53.502 1.098 RESID 62 (L): CB 47.200 47.200 45.696 1.504 RESID 62 (L): H 9.000 9.000 8.551 0.449 RESID 63 (I): N 125.700 125.700 124.638 1.062 RESID 63 (I): HA 4.860 4.860 4.538 0.322 RESID 63 (I): C 176.200 176.200 176.003 0.197 RESID 63 (I): CA 59.600 59.600 59.547 0.053 RESID 63 (I): CB 37.600 37.600 39.357 -1.757 RESID 63 (I): H 8.710 8.710 8.285 0.425 RESID 64 (I): N 130.100 130.100 128.146 1.954 RESID 64 (I): HA 3.770 3.770 4.180 -0.410 RESID 64 (I): C 178.100 178.100 176.208 1.892 RESID 64 (I): CA 60.500 60.500 59.603 0.896 RESID 64 (I): CB 35.500 35.500 35.599 -0.099 RESID 64 (I): H 9.170 9.170 8.598 0.572 RESID 65 (G): N 117.300 117.300 116.635 0.665 RESID 65 (G): C 175.600 175.600 174.180 1.420 RESID 65 (G): CA 45.800 45.800 46.175 -0.375 RESID 65 (G): H 9.370 9.370 8.735 0.635 RESID 66 (K): N 119.500 119.500 119.037 0.463 RESID 66 (K): HA 4.500 4.500 4.409 0.091 RESID 66 (K): C 176.300 176.300 174.790 1.510 RESID 66 (K): CA 54.700 54.700 56.983 -2.283 RESID 66 (K): CB 31.000 31.000 34.078 -3.078 RESID 66 (K): H 7.900 7.900 8.366 -0.466 RESID 67 (K): N 119.100 119.100 119.251 -0.151 RESID 67 (K): HA 3.990 3.990 4.561 -0.571 RESID 67 (K): C 176.200 176.200 175.335 0.865 RESID 67 (K): CA 56.200 56.200 56.084 0.116 RESID 67 (K): CB 28.800 28.800 32.067 -3.267 RESID 67 (K): H 9.080 9.080 7.937 1.143 RESID 68 (F): N 121.700 121.700 119.363 2.337 RESID 68 (F): HA 4.390 4.390 4.629 -0.239 RESID 68 (F): C 177.700 177.700 175.090 2.610 RESID 68 (F): CA 59.700 59.700 58.069 1.631 RESID 68 (F): CB 40.100 40.100 42.380 -2.280 RESID 68 (F): H 8.310 8.310 8.195 0.115 RESID 69 (K): N 122.800 122.800 123.684 -0.884 RESID 69 (K): HA 3.710 3.710 4.380 -0.670 RESID 69 (K): C 173.900 173.900 176.231 -2.331 RESID 69 (K): CA 58.200 58.200 56.838 1.362 RESID 69 (K): CB 32.500 32.500 32.764 -0.265 RESID 69 (K): H 7.030 7.030 8.096 -1.066 RESID 70 (L): N 117.500 117.500 123.575 -6.075 RESID 70 (L): HA 4.900 4.900 4.825 0.075 RESID 70 (L): CA 50.600 50.600 52.297 -1.697 RESID 70 (L): CB 42.900 42.900 43.332 -0.432 RESID 70 (L): H 5.740 5.740 7.912 -2.172 RESID 71 (P): HA 4.410 4.410 4.481 -0.071 RESID 71 (P): C 179.300 179.300 178.337 0.963 RESID 71 (P): CA 65.800 65.800 64.630 1.169 RESID 71 (P): CB 32.300 32.300 32.334 -0.034 RESID 72 (V): N 116.600 116.600 119.636 -3.036 RESID 72 (V): HA 4.030 4.030 3.784 0.246 RESID 72 (V): C 176.800 176.800 177.316 -0.516 RESID 72 (V): CA 64.200 64.200 66.298 -2.098 RESID 72 (V): CB 30.800 30.800 31.783 -0.983 RESID 72 (V): H 8.870 8.870 8.271 0.599 RESID 73 (W): N 119.900 119.900 118.647 1.253 RESID 73 (W): HA 4.200 4.200 4.176 0.024 RESID 73 (W): C 177.700 177.700 178.436 -0.736 RESID 73 (W): CA 59.500 59.500 60.758 -1.258 RESID 73 (W): CB 28.300 28.300 28.585 -0.285 RESID 73 (W): H 7.800 7.800 8.033 -0.233 RESID 74 (E): N 118.000 118.000 116.694 1.306 RESID 74 (E): HA 3.590 3.590 4.138 -0.548 RESID 74 (E): C 177.100 177.100 178.411 -1.311 RESID 74 (E): CA 60.800 60.800 59.068 1.732 RESID 74 (E): CB 29.300 29.300 29.293 0.007 RESID 74 (E): H 7.320 7.320 8.173 -0.853 RESID 75 (T): N 114.400 114.400 114.510 -0.110 RESID 75 (T): HA 3.600 3.600 4.134 -0.534 RESID 75 (T): CA 66.100 66.100 65.680 0.420 RESID 75 (T): CB 68.800 68.800 69.370 -0.570 RESID 75 (T): H 7.450 7.450 7.432 0.018 RESID 76 (I): N 112.600 112.600 118.483 -5.883 RESID 76 (I): H 7.830 7.830 7.660 0.170 RESID 77 (V): N 122.300 122.300 117.568 4.732 RESID 77 (V): HA 3.040 3.040 3.487 -0.447 RESID 77 (V): C 175.700 175.700 177.072 -1.372 RESID 77 (V): CA 66.200 66.200 64.517 1.683 RESID 77 (V): CB 30.700 30.700 30.210 0.490 RESID 77 (V): H 7.720 7.720 7.446 0.274 RESID 78 (C): N 110.600 110.600 118.954 -8.354 RESID 78 (C): HA 2.130 2.130 2.951 -0.821 RESID 78 (C): C 172.800 172.800 175.626 -2.826 RESID 78 (C): CA 59.900 59.900 61.244 -1.344 RESID 78 (C): CB 26.100 26.100 27.386 -1.286 RESID 78 (C): H 6.270 6.270 7.607 -1.337 RESID 79 (T): N 106.300 106.300 110.691 -4.391 RESID 79 (T): HA 4.480 4.480 4.154 0.326 RESID 79 (T): C 174.400 174.400 174.826 -0.426 RESID 79 (T): CA 61.100 61.100 63.511 -2.411 RESID 79 (T): CB 70.800 70.800 69.112 1.688 RESID 79 (T): H 7.000 7.000 7.565 -0.565 RESID 80 (M): N 122.800 122.800 121.097 1.703 RESID 80 (M): HA 4.630 4.630 4.783 -0.153 RESID 80 (M): C 173.300 173.300 174.670 -1.370 RESID 80 (M): CA 56.500 56.500 54.946 1.554 RESID 80 (M): CB 35.800 35.800 35.251 0.549 RESID 80 (M): H 7.440 7.440 7.278 0.162 RESID 81 (R): N 115.000 115.000 119.663 -4.663 RESID 81 (R): HA 4.380 4.380 4.649 -0.269 RESID 81 (R): C 177.300 177.300 175.584 1.716 RESID 81 (R): CA 55.100 55.100 54.292 0.808 RESID 81 (R): CB 33.700 33.700 32.071 1.629 RESID 81 (R): H 7.260 7.260 8.287 -1.027 RESID 82 (E): N 119.400 119.400 119.984 -0.584 RESID 82 (E): HA 3.470 3.470 4.182 -0.712 RESID 82 (E): C 176.300 176.300 177.065 -0.765 RESID 82 (E): CA 60.100 60.100 58.710 1.390 RESID 82 (E): CB 30.100 30.100 28.913 1.187 RESID 82 (E): H 8.760 8.760 8.873 -0.113 RESID 83 (G): N 111.800 111.800 112.322 -0.522 RESID 83 (G): C 173.500 173.500 173.714 -0.214 RESID 83 (G): CA 45.500 45.500 45.032 0.468 RESID 83 (G): H 8.240 8.240 8.493 -0.253 RESID 84 (E): N 122.600 122.600 120.829 1.771 RESID 84 (E): HA 4.350 4.350 4.951 -0.601 RESID 84 (E): C 175.200 175.200 174.859 0.341 RESID 84 (E): CA 56.000 56.000 54.996 1.004 RESID 84 (E): CB 33.900 33.900 31.931 1.969 RESID 84 (E): H 7.890 7.890 7.816 0.074 RESID 85 (I): N 123.800 123.800 126.696 -2.896 RESID 85 (I): HA 5.160 5.160 4.632 0.528 RESID 85 (I): C 175.700 175.700 174.095 1.605 RESID 85 (I): CA 60.400 60.400 60.225 0.175 RESID 85 (I): CB 39.900 39.900 39.258 0.642 RESID 85 (I): H 8.840 8.840 8.486 0.354 RESID 86 (A): N 129.100 129.100 130.600 -1.500 RESID 86 (A): HA 4.880 4.880 4.927 -0.047 RESID 86 (A): C 173.600 173.600 174.691 -1.091 RESID 86 (A): CA 50.800 50.800 50.762 0.038 RESID 86 (A): CB 24.200 24.200 22.704 1.496 RESID 86 (A): H 9.110 9.110 8.650 0.460 RESID 87 (Q): N 116.800 116.800 122.439 -5.639 RESID 87 (Q): HA 5.470 5.470 4.978 0.492 RESID 87 (Q): C 174.900 174.900 174.745 0.155 RESID 87 (Q): CA 53.600 53.600 53.894 -0.294 RESID 87 (Q): CB 31.800 31.800 30.444 1.356 RESID 87 (Q): H 8.720 8.720 7.937 0.783 RESID 88 (F): N 120.100 120.100 118.528 1.572 RESID 88 (F): HA 5.250 5.250 4.808 0.442 RESID 88 (F): C 174.300 174.300 173.731 0.569 RESID 88 (F): CA 55.600 55.600 57.074 -1.474 RESID 88 (F): CB 41.100 41.100 40.895 0.205 RESID 88 (F): H 9.050 9.050 8.094 0.956 RESID 89 (L): N 129.500 129.500 118.682 10.818 RESID 89 (L): HA 4.850 4.850 5.511 -0.661 RESID 89 (L): C 176.600 176.600 176.670 -0.070 RESID 89 (L): CA 55.200 55.200 54.181 1.019 RESID 89 (L): CB 42.300 42.300 43.099 -0.799 RESID 89 (L): H 9.000 9.000 8.441 0.559 RESID 90 (C): N 127.300 127.300 119.150 8.150 RESID 90 (C): HA 5.130 5.130 4.809 0.321 RESID 90 (C): C 172.600 172.600 173.996 -1.396 RESID 90 (C): CA 58.800 58.800 57.914 0.886 RESID 90 (C): CB 30.500 30.500 31.702 -1.202 RESID 90 (C): H 9.210 9.210 8.207 1.003 RESID 91 (D): N 119.900 119.900 122.395 -2.495 RESID 91 (D): HA 4.520 4.520 4.683 -0.163 RESID 91 (D): C 175.900 175.900 177.580 -1.680 RESID 91 (D): CA 54.600 54.600 54.612 -0.012 RESID 91 (D): CB 43.000 43.000 42.618 0.382 RESID 91 (D): H 8.410 8.410 8.655 -0.245 RESID 92 (I): N 118.600 118.600 123.902 -5.302 RESID 92 (I): HA 3.480 3.480 3.853 -0.373 RESID 92 (I): C 177.900 177.900 177.005 0.895 RESID 92 (I): CA 65.500 65.500 62.828 2.672 RESID 92 (I): CB 38.800 38.800 37.321 1.479 RESID 92 (I): H 8.300 8.300 8.538 -0.238 RESID 93 (K): N 116.400 116.400 119.173 -2.773 RESID 93 (K): HA 4.110 4.110 3.902 0.208 RESID 93 (K): C 177.500 177.500 177.984 -0.484 RESID 93 (K): CA 58.800 58.800 58.930 -0.130 RESID 93 (K): CB 30.800 30.800 31.770 -0.970 RESID 93 (K): H 8.560 8.560 7.688 0.872 RESID 94 (H): N 115.700 115.700 116.114 -0.414 RESID 94 (H): HA 4.780 4.780 4.664 0.116 RESID 94 (H): C 178.400 178.400 176.911 1.489 RESID 94 (H): CA 57.800 57.800 58.308 -0.508 RESID 94 (H): CB 33.600 33.600 31.583 2.017 RESID 94 (H): H 7.880 7.880 7.786 0.094 RESID 95 (V): N 108.600 108.600 117.082 -8.482 RESID 95 (V): HA 4.800 4.800 4.367 0.433 RESID 95 (V): C 177.100 177.100 177.160 -0.060 RESID 95 (V): CA 61.100 61.100 62.607 -1.507 RESID 95 (V): CB 32.800 32.800 31.399 1.401 RESID 95 (V): H 8.160 8.160 7.460 0.700 RESID 96 (V): N 125.000 125.000 122.809 2.191 RESID 96 (V): HA 3.990 3.990 3.886 0.104 RESID 96 (V): C 177.500 177.500 176.427 1.073 RESID 96 (V): CA 65.800 65.800 65.897 -0.097 RESID 96 (V): CB 32.200 32.200 32.243 -0.043 RESID 96 (V): H 7.440 7.440 7.730 -0.290 RESID 97 (L): N 116.800 116.800 113.943 2.857 RESID 97 (L): HA 4.530 4.530 4.602 -0.072 RESID 97 (L): C 177.300 177.300 177.559 -0.259 RESID 97 (L): CA 54.600 54.600 54.228 0.372 RESID 97 (L): CB 42.000 42.000 41.276 0.724 RESID 97 (L): H 8.590 8.590 7.822 0.768 RESID 98 (Y): N 119.500 119.500 123.552 -4.052 RESID 98 (Y): HA 3.860 3.860 4.238 -0.378 RESID 98 (Y): C 172.100 172.100 174.383 -2.283 RESID 98 (Y): CA 64.900 64.900 63.706 1.194 RESID 98 (Y): CB 36.900 36.900 35.834 1.066 RESID 98 (Y): H 8.180 8.180 7.568 0.612 RESID 99 (P): HA 4.000 4.000 4.068 -0.068 RESID 99 (P): C 176.800 176.800 177.028 -0.228 RESID 99 (P): CA 67.400 67.400 64.900 2.500 RESID 99 (P): CB 31.100 31.100 31.199 -0.099 RESID 100 (L): N 114.900 114.900 116.014 -1.114 RESID 100 (L): HA 3.930 3.930 4.163 -0.233 RESID 100 (L): C 179.800 179.800 178.621 1.179 RESID 100 (L): CA 58.000 58.000 57.117 0.883 RESID 100 (L): CB 42.200 42.200 41.767 0.433 RESID 100 (L): H 6.990 6.990 6.928 0.062 RESID 101 (V): N 120.400 120.400 118.120 2.280 RESID 101 (V): HA 3.420 3.420 3.583 -0.163 RESID 101 (V): C 178.200 178.200 177.437 0.763 RESID 101 (V): CA 65.800 65.800 64.825 0.975 RESID 101 (V): CB 31.900 31.900 30.750 1.150 RESID 101 (V): H 7.650 7.650 7.615 0.035 RESID 102 (A): N 123.400 123.400 122.646 0.754 RESID 102 (A): HA 3.690 3.690 3.802 -0.112 RESID 102 (A): C 179.600 179.600 178.417 1.183 RESID 102 (A): CA 55.000 55.000 55.175 -0.175 RESID 102 (A): CB 18.100 18.100 18.233 -0.133 RESID 102 (A): H 9.090 9.090 7.704 1.386 RESID 103 (K): N 117.600 117.600 114.469 3.131 RESID 103 (K): HA 3.460 3.460 4.310 -0.850 RESID 103 (K): C 178.300 178.300 176.545 1.755 RESID 103 (K): CA 60.700 60.700 56.740 3.960 RESID 103 (K): CB 32.200 32.200 31.570 0.630 RESID 103 (K): H 7.570 7.570 7.722 -0.152 RESID 104 (S): N 113.800 113.800 113.819 -0.019 RESID 104 (S): HA 4.350 4.350 4.656 -0.306 RESID 104 (S): C 176.600 176.600 174.830 1.770 RESID 104 (S): CA 61.500 61.500 60.144 1.357 RESID 104 (S): CB 63.000 63.000 64.997 -1.997 RESID 104 (S): H 7.170 7.170 7.821 -0.651 RESID 105 (L): N 121.800 121.800 121.972 -0.172 RESID 105 (L): HA 4.200 4.200 4.093 0.107 RESID 105 (L): C 179.700 179.700 177.637 2.063 RESID 105 (L): CA 57.400 57.400 57.884 -0.484 RESID 105 (L): CB 41.200 41.200 41.630 -0.430 RESID 105 (L): H 8.010 8.010 8.228 -0.218 RESID 106 (R): N 118.200 118.200 119.283 -1.083 RESID 106 (R): HA 4.090 4.090 4.280 -0.190 RESID 106 (R): C 177.500 177.500 176.852 0.648 RESID 106 (R): CA 58.800 58.800 58.105 0.695 RESID 106 (R): CB 31.100 31.100 30.442 0.658 RESID 106 (R): H 8.140 8.140 7.763 0.377 RESID 107 (N): N 117.900 117.900 115.790 2.110 RESID 107 (N): HA 4.690 4.690 4.688 0.002 RESID 107 (N): C 176.200 176.200 177.089 -0.889 RESID 107 (N): CA 54.200 54.200 54.993 -0.793 RESID 107 (N): CB 38.400 38.400 38.730 -0.330 RESID 107 (N): H 7.780 7.780 8.491 -0.711 RESID 108 (I): N 120.800 120.800 121.665 -0.865 RESID 108 (I): HA 4.100 4.100 3.750 0.350 RESID 108 (I): C 176.800 176.800 177.982 -1.182 RESID 108 (I): CA 62.700 62.700 62.739 -0.039 RESID 108 (I): CB 38.500 38.500 36.115 2.385 RESID 108 (I): H 8.040 8.040 8.075 -0.035 RESID 109 (A): N 125.800 125.800 121.328 4.472 RESID 109 (A): HA 4.370 4.370 4.084 0.286 RESID 109 (A): C 177.900 177.900 178.884 -0.984 RESID 109 (A): CA 53.100 53.100 53.870 -0.770 RESID 109 (A): CB 19.200 19.200 18.078 1.123 RESID 109 (A): H 8.110 8.110 7.628 0.482 RESID 110 (V): N 116.500 116.500 117.755 -1.255 RESID 110 (V): HA 4.240 4.240 3.745 0.495 RESID 110 (V): C 176.700 176.700 176.603 0.097 RESID 110 (V): CA 62.300 62.300 64.513 -2.213 RESID 110 (V): CB 32.500 32.500 31.904 0.596 RESID 110 (V): H 7.900 7.900 7.479 0.421 RESID 111 (G): N 111.700 111.700 105.769 5.931 RESID 111 (G): C 174.000 174.000 172.986 1.014 RESID 111 (G): CA 45.500 45.500 45.421 0.079 RESID 111 (G): H 8.300 8.300 7.717 0.583 RESID 112 (K): N 120.400 120.400 120.868 -0.468 RESID 112 (K): HA 4.350 4.350 4.635 -0.285 RESID 112 (K): C 176.000 176.000 175.078 0.922 RESID 112 (K): CA 55.800 55.800 54.632 1.168 RESID 112 (K): CB 33.500 33.500 35.195 -1.695 RESID 112 (K): H 8.140 8.140 7.962 0.178 RESID 113 (D): N 123.200 123.200 120.436 2.764 RESID 113 (D): HA 4.840 4.840 4.801 0.039 RESID 113 (D): C 175.500 175.500 175.451 0.049 RESID 113 (D): CA 52.300 52.300 52.859 -0.559 RESID 113 (D): CB 41.600 41.600 41.118 0.482 RESID 113 (D): H 8.490 8.490 8.633 -0.143 RESID 114 (P): HA 4.410 4.410 4.337 0.073 RESID 114 (P): C 177.400 177.400 178.141 -0.741 RESID 114 (P): CA 64.000 64.000 65.138 -1.137 RESID 114 (P): CB 32.200 32.200 32.586 -0.386 RESID 115 (L): N 119.800 119.800 118.609 1.191 RESID 115 (L): HA 4.290 4.290 4.280 0.010 RESID 115 (L): C 177.700 177.700 176.848 0.852 RESID 115 (L): CA 55.000 55.000 56.277 -1.277 RESID 115 (L): CB 41.500 41.500 41.637 -0.137 RESID 115 (L): H 8.420 8.420 7.799 0.621 RESID 116 (E): N 121.000 121.000 118.432 2.568 RESID 116 (E): HA 4.120 4.120 4.052 0.068 RESID 116 (E): C 177.400 177.400 176.184 1.216 RESID 116 (E): CA 57.700 57.700 56.865 0.835 RESID 116 (E): CB 30.000 30.000 28.776 1.224 RESID 116 (E): H 7.960 7.960 8.409 -0.449 RESID 117 (G): N 110.400 110.400 108.104 2.296 RESID 117 (G): C 174.500 174.500 173.586 0.914 RESID 117 (G): CA 45.600 45.600 45.061 0.539 RESID 117 (G): H 8.530 8.530 8.106 0.424 RESID 118 (Q): N 119.200 119.200 121.313 -2.113 RESID 118 (Q): HA 4.350 4.350 4.132 0.218 RESID 118 (Q): CA 56.000 56.000 55.564 0.436 RESID 118 (Q): CB 29.500 29.500 28.672 0.828 RESID 118 (Q): H 8.110 8.110 8.493 -0.383 RESID 120 (H): HA 4.490 4.490 4.656 -0.166 RESID 120 (H): CA 59.000 59.000 56.135 2.865 RESID 120 (H): CB 28.200 28.200 30.378 -2.178 RESID 121 (C): C 177.700 177.700 175.932 1.768 RESID 122 (C): N 120.900 120.900 124.173 -3.273 RESID 122 (C): HA 4.700 4.700 4.213 0.487 RESID 122 (C): CA 52.200 52.200 60.211 -8.011 RESID 122 (C): CB 42.600 42.600 26.651 15.949 RESID 122 (C): H 8.020 8.020 8.923 -0.903 RESID 123 (G): C 174.200 174.200 172.797 1.403 RESID 123 (G): CA 45.400 45.400 44.975 0.425 RESID 124 (V): N 119.700 119.700 114.297 5.403 RESID 124 (V): HA 4.070 4.070 4.006 0.064 RESID 124 (V): C 176.300 176.300 174.173 2.127 RESID 124 (V): CA 62.800 62.800 60.576 2.224 RESID 124 (V): CB 32.600 32.600 33.820 -1.220 RESID 124 (V): H 8.040 8.040 8.071 -0.031 RESID 125 (A): N 126.900 126.900 128.968 -2.068 RESID 125 (A): HA 4.240 4.240 4.353 -0.113 RESID 125 (A): C 177.800 177.800 177.448 0.352 RESID 125 (A): CA 53.000 53.000 51.599 1.401 RESID 125 (A): CB 19.000 19.000 19.479 -0.479 RESID 125 (A): H 8.420 8.420 6.876 1.544 RESID 126 (Q): N 118.900 118.900 120.987 -2.087 RESID 126 (Q): HA 4.270 4.270 4.228 0.042 RESID 126 (Q): CA 56.200 56.200 55.194 1.006 RESID 126 (Q): CB 29.400 29.400 29.297 0.103 RESID 126 (Q): H 8.220 8.220 8.352 -0.132 RESID 128 (R): HA 4.290 4.290 4.417 -0.127 RESID 128 (R): C 176.300 176.300 175.419 0.881 RESID 128 (R): CA 56.500 56.500 55.075 1.425 RESID 128 (R): CB 31.100 31.100 31.448 -0.347 RESID 129 (E): N 121.400 121.400 122.090 -0.690 RESID 129 (E): HA 4.200 4.200 4.415 -0.215 RESID 129 (E): CA 56.900 56.900 55.679 1.221 RESID 129 (E): CB 30.300 30.300 30.605 -0.305 RESID 129 (E): H 8.450 8.450 8.574 -0.124 RESID 130 (H): HA 4.620 4.620 4.730 -0.110 RESID 130 (H): CA 56.400 56.400 56.080 0.320 RESID 130 (H): CB 31.200 31.200 30.227 0.974 RESID 131 (S): HA 4.610 4.610 4.540 0.070 RESID 131 (S): CA 58.300 58.300 56.644 1.656 RESID 131 (S): CB 61.900 61.900 62.514 -0.614 RESID 132 (S): HA 4.520 4.520 4.534 -0.014 RESID 132 (S): C 175.400 175.400 175.095 0.305 RESID 132 (S): CA 58.200 58.200 58.118 0.082 RESID 132 (S): CB 63.900 63.900 63.769 0.131 RESID 133 (L): N 126.800 126.800 126.583 0.217 RESID 133 (L): HA 4.350 4.350 4.339 0.011 RESID 133 (L): C 178.000 178.000 177.696 0.304 RESID 133 (L): CA 55.600 55.600 55.209 0.390 RESID 133 (L): CB 42.500 42.500 40.961 1.539 RESID 133 (L): H 9.620 9.620 8.566 1.054 RESID 134 (G): N 108.200 108.200 106.947 1.253 RESID 134 (G): C 173.200 173.200 173.206 -0.006 RESID 134 (G): CA 45.200 45.200 44.372 0.828 RESID 134 (G): H 8.670 8.670 7.687 0.983 RESID 135 (H): N 117.400 117.400 121.427 -4.027 RESID 135 (H): HA 4.800 4.800 4.820 -0.020 RESID 135 (H): CA 54.800 54.800 55.300 -0.500 RESID 135 (H): CB 33.400 33.400 30.079 3.321 RESID 135 (H): H 7.460 7.460 8.003 -0.543 RESID 136 (A): HA 4.220 4.220 4.163 0.057 RESID 136 (A): C 179.700 179.700 178.058 1.642 RESID 136 (A): CA 55.600 55.600 53.945 1.655 RESID 136 (A): CB 18.500 18.500 19.139 -0.639 RESID 137 (D): N 117.900 117.900 118.144 -0.244 RESID 137 (D): HA 4.380 4.380 4.517 -0.137 RESID 137 (D): C 179.100 179.100 177.553 1.547 RESID 137 (D): CA 56.000 56.000 56.888 -0.888 RESID 137 (D): CB 38.000 38.000 40.737 -2.737 RESID 137 (D): H 9.040 9.040 8.761 0.279 RESID 138 (L): N 123.000 123.000 116.259 6.741 RESID 138 (L): HA 4.200 4.200 4.570 -0.370 RESID 138 (L): C 178.800 178.800 178.275 0.525 RESID 138 (L): CA 57.000 57.000 56.690 0.310 RESID 138 (L): CB 41.300 41.300 42.054 -0.754 RESID 138 (L): H 7.980 7.980 7.715 0.265 RESID 139 (D): N 120.800 120.800 119.789 1.011 RESID 139 (D): HA 4.480 4.480 4.452 0.028 RESID 139 (D): C 179.200 179.200 177.533 1.667 RESID 139 (D): CA 57.700 57.700 56.540 1.160 RESID 139 (D): CB 39.800 39.800 41.066 -1.266 RESID 139 (D): H 8.560 8.560 7.926 0.634 RESID 140 (A): N 122.100 122.100 121.334 0.766 RESID 140 (A): HA 4.190 4.190 4.081 0.109 RESID 140 (A): C 180.500 180.500 179.153 1.347 RESID 140 (A): CA 55.200 55.200 54.675 0.525 RESID 140 (A): CB 17.900 17.900 18.542 -0.642 RESID 140 (A): H 7.930 7.930 7.635 0.295 RESID 141 (L): N 119.100 119.100 118.303 0.797 RESID 141 (L): HA 4.180 4.180 4.364 -0.184 RESID 141 (L): C 178.400 178.400 179.163 -0.763 RESID 141 (L): CA 56.900 56.900 56.990 -0.090 RESID 141 (L): CB 42.200 42.200 41.556 0.645 RESID 141 (L): H 7.390 7.390 7.584 -0.194 RESID 142 (Q): N 117.100 117.100 117.640 -0.540 RESID 142 (Q): HA 4.110 4.110 4.026 0.084 RESID 142 (Q): C 177.900 177.900 178.044 -0.144 RESID 142 (Q): CA 58.600 58.600 58.318 0.282 RESID 142 (Q): CB 28.800 28.800 28.648 0.152 RESID 142 (Q): H 8.040 8.040 8.420 -0.380 RESID 143 (Q): N 115.000 115.000 116.963 -1.963 RESID 143 (Q): HA 4.150 4.150 4.314 -0.164 RESID 143 (Q): C 176.100 176.100 176.174 -0.074 RESID 143 (Q): CA 57.200 57.200 56.597 0.603 RESID 143 (Q): CB 29.400 29.400 29.998 -0.598 RESID 143 (Q): H 7.480 7.480 8.220 -0.740 RESID 144 (N): N 116.000 116.000 117.126 -1.126 RESID 144 (N): HA 5.110 5.110 5.195 -0.085 RESID 144 (N): C 169.800 169.800 172.744 -2.944 RESID 144 (N): CA 51.100 51.100 50.700 0.400 RESID 144 (N): CB 39.700 39.700 39.392 0.308 RESID 144 (N): H 7.690 7.690 7.995 -0.305 RESID 145 (P): HA 4.580 4.580 4.705 -0.125 RESID 145 (P): C 176.200 176.200 175.876 0.324 RESID 145 (P): CA 64.200 64.200 63.201 0.999 RESID 145 (P): CB 32.700 32.700 32.248 0.452 RESID 146 (Q): N 118.600 118.600 122.038 -3.438 RESID 146 (Q): HA 4.810 4.810 4.808 0.002 RESID 146 (Q): CA 53.000 53.000 52.844 0.156 RESID 146 (Q): CB 32.200 32.200 32.340 -0.140 RESID 146 (Q): H 8.190 8.190 8.166 0.024 RESID 147 (P): HA 4.410 4.410 4.657 -0.247 RESID 147 (P): C 176.200 176.200 175.521 0.679 RESID 147 (P): CA 63.700 63.700 62.763 0.937 RESID 147 (P): CB 32.300 32.300 32.393 -0.093 RESID 148 (L): N 118.100 118.100 122.537 -4.437 RESID 148 (L): HA 4.850 4.850 4.439 0.411 RESID 148 (L): C 175.000 175.000 177.006 -2.006 RESID 148 (L): CA 52.500 52.500 52.983 -0.483 RESID 148 (L): CB 46.900 46.900 44.028 2.872 RESID 148 (L): H 7.210 7.210 8.264 -1.054 RESID 149 (I): N 119.200 119.200 120.923 -1.723 RESID 149 (I): HA 4.860 4.860 4.246 0.614 RESID 149 (I): C 175.500 175.500 174.729 0.771 RESID 149 (I): CA 59.500 59.500 60.067 -0.567 RESID 149 (I): CB 40.300 40.300 36.956 3.344 RESID 149 (I): H 8.430 8.430 8.600 -0.170 RESID 150 (F): N 122.900 122.900 127.708 -4.808 RESID 150 (F): HA 5.790 5.790 4.673 1.117 RESID 150 (F): C 174.900 174.900 174.974 -0.074 RESID 150 (F): CA 56.100 56.100 56.390 -0.290 RESID 150 (F): CB 40.700 40.700 38.612 2.087 RESID 150 (F): H 8.870 8.870 8.628 0.242 RESID 151 (H): N 130.500 130.500 126.905 3.595 RESID 151 (H): HA 5.060 5.060 4.615 0.445 RESID 151 (H): C 174.500 174.500 174.580 -0.080 RESID 151 (H): CA 56.500 56.500 55.184 1.315 RESID 151 (H): CB 32.900 32.900 29.996 2.904 RESID 151 (H): H 10.150 10.150 8.604 1.546 RESID 152 (M): N 125.100 125.100 126.587 -1.487 RESID 152 (M): HA 5.430 5.430 5.170 0.260 RESID 152 (M): C 174.000 174.000 175.075 -1.075 RESID 152 (M): CA 53.600 53.600 52.527 1.073 RESID 152 (M): CB 37.400 37.400 32.880 4.520 RESID 152 (M): H 9.170 9.170 7.879 1.291 RESID 153 (E): N 122.400 122.400 124.392 -1.992 RESID 153 (E): HA 5.060 5.060 4.797 0.263 RESID 153 (E): C 175.200 175.200 175.036 0.164 RESID 153 (E): CA 53.900 53.900 55.104 -1.204 RESID 153 (E): CB 31.600 31.600 32.084 -0.484 RESID 153 (E): H 9.000 9.000 8.775 0.225 RESID 154 (M): N 125.100 125.100 127.178 -2.078 RESID 154 (M): HA 4.810 4.810 4.496 0.314 RESID 154 (M): C 175.900 175.900 175.140 0.760 RESID 154 (M): CA 55.000 55.000 57.088 -2.088 RESID 154 (M): CB 30.300 30.300 33.881 -3.581 RESID 154 (M): H 8.810 8.810 8.521 0.289 RESID 155 (L): N 132.100 132.100 121.831 10.269 RESID 155 (L): HA 4.530 4.530 4.778 -0.248 RESID 155 (L): C 177.700 177.700 176.469 1.231 RESID 155 (L): CA 56.800 56.800 54.921 1.879 RESID 155 (L): CB 42.100 42.100 43.233 -1.133 RESID 155 (L): H 9.290 9.290 8.194 1.096 RESID 156 (K): N 116.500 116.500 117.402 -0.902 RESID 156 (K): HA 4.670 4.670 4.554 0.116 RESID 156 (K): C 173.200 173.200 173.874 -0.674 RESID 156 (K): CA 56.000 56.000 55.380 0.620 RESID 156 (K): CB 36.300 36.300 36.807 -0.507 RESID 156 (K): H 7.920 7.920 7.890 0.030 RESID 157 (V): N 124.800 124.800 121.201 3.599 RESID 157 (V): HA 4.700 4.700 4.931 -0.231 RESID 157 (V): C 175.500 175.500 174.084 1.416 RESID 157 (V): CA 62.500 62.500 61.050 1.450 RESID 157 (V): CB 33.600 33.600 34.478 -0.878 RESID 157 (V): H 9.230 9.230 8.408 0.822 RESID 158 (E): N 126.300 126.300 127.378 -1.078 RESID 158 (E): HA 4.760 4.760 4.691 0.069 RESID 158 (E): C 175.000 175.000 175.397 -0.397 RESID 158 (E): CA 54.600 54.600 54.663 -0.063 RESID 158 (E): CB 34.000 34.000 33.524 0.476 RESID 158 (E): H 9.050 9.050 8.564 0.486 RESID 159 (S): N 120.600 120.600 117.178 3.422 RESID 159 (S): HA 4.430 4.430 4.701 -0.271 RESID 159 (S): C 171.900 171.900 173.088 -1.188 RESID 159 (S): CA 58.400 58.400 55.117 3.283 RESID 159 (S): CB 61.900 61.900 63.394 -1.494 RESID 159 (S): H 8.840 8.840 8.412 0.428 RESID 160 (P): HA 4.290 4.290 4.538 -0.248 RESID 160 (P): C 177.400 177.400 176.898 0.502 RESID 160 (P): CA 64.200 64.200 63.745 0.455 RESID 160 (P): CB 31.700 31.700 30.496 1.204 RESID 161 (G): N 110.400 110.400 114.398 -3.998 RESID 161 (G): C 175.600 175.600 175.279 0.321 RESID 161 (G): CA 45.400 45.400 45.606 -0.206 RESID 161 (G): H 8.440 8.440 8.523 -0.083 RESID 162 (T): N 108.200 108.200 117.752 -9.552 RESID 162 (T): HA 4.470 4.470 4.435 0.035 RESID 162 (T): C 173.400 173.400 175.175 -1.775 RESID 162 (T): CA 62.400 62.400 61.922 0.478 RESID 162 (T): CB 70.300 70.300 69.642 0.658 RESID 162 (T): H 7.600 7.600 8.087 -0.487 RESID 163 (Y): N 117.900 117.900 122.693 -4.793 RESID 163 (Y): HA 4.940 4.940 4.536 0.404 RESID 163 (Y): C 174.300 174.300 174.435 -0.135 RESID 163 (Y): CA 54.700 54.700 56.034 -1.334 RESID 163 (Y): CB 40.300 40.300 38.159 2.141 RESID 163 (Y): H 7.070 7.070 7.701 -0.631 RESID 164 (Q): N 121.900 121.900 121.819 0.081 RESID 164 (Q): HA 4.260 4.260 4.221 0.039 RESID 164 (Q): C 175.500 175.500 175.605 -0.105 RESID 164 (Q): CA 55.700 55.700 54.904 0.796 RESID 164 (Q): CB 29.500 29.500 29.323 0.177 RESID 164 (Q): H 8.720 8.720 8.489 0.231 RESID 165 (Q): N 125.000 125.000 123.277 1.723 RESID 165 (Q): HA 4.390 4.390 4.459 -0.069 RESID 165 (Q): C 174.600 174.600 175.269 -0.669 RESID 165 (Q): CA 55.900 55.900 55.220 0.680 RESID 165 (Q): CB 30.200 30.200 29.467 0.733 RESID 165 (Q): H 8.640 8.640 8.290 0.350 N HA C CA CB H RESID 3 (D): ----- -0.123 1.219 -0.558 0.133 ----- RESID 4 (I): 0.494 -0.284 -0.231 1.353 -0.547 -0.002 RESID 5 (I): -1.408 0.106 1.595 0.082 -0.646 -0.286 RESID 6 (A): 3.457 -0.075 1.003 0.091 0.634 -0.179 RESID 7 (R): 1.729 -0.056 2.262 0.821 0.531 -0.021 RESID 8 (L): 1.527 -0.129 0.209 1.131 -1.069 0.229 RESID 9 (R): 1.144 -0.248 2.300 1.172 0.230 0.514 RESID 10 (E): 0.869 -0.092 -0.205 0.909 0.588 -0.035 RESID 11 (D): -1.176 0.613 0.303 -0.582 1.832 0.032 RESID 12 (G): 0.167 ----- -0.769 1.926 ----- 0.272 RESID 13 (I): -0.006 0.691 0.709 0.065 2.145 0.508 RESID 14 (Q): 3.854 -0.025 0.175 -0.106 -2.389 1.261 RESID 15 (K): 8.146 1.811 -0.025 0.527 1.238 0.520 RESID 16 (R): 4.416 0.142 0.775 -1.024 0.472 0.732 RESID 17 (V): 2.016 -0.468 -0.308 2.819 -2.009 0.687 RESID 18 (I): 2.698 -0.022 -0.643 -1.424 -0.175 0.192 RESID 19 (Q): 1.909 -0.009 -0.259 0.275 2.987 0.541 RESID 20 (E): 0.052 -0.075 1.357 0.547 0.242 0.034 RESID 21 (G): -4.538 ----- -2.467 -1.533 ----- 1.395 RESID 22 (R): -4.777 0.203 -0.599 -1.819 1.816 0.576 RESID 23 (G): 0.756 ----- -0.318 0.647 ----- 0.234 RESID 24 (E): 1.221 0.281 0.031 -1.454 0.450 0.074 RESID 25 (L): 0.916 -0.091 -0.955 -0.012 -0.167 0.370 RESID 26 (P): ----- -0.401 -2.557 -0.042 -1.113 ----- RESID 27 (D): 0.453 0.087 0.703 -2.069 -0.523 0.002 RESID 28 (F): 2.559 -0.153 0.630 1.263 1.454 0.110 RESID 29 (Q): -0.882 -0.217 1.624 0.692 -0.420 0.578 RESID 30 (D): 3.676 -0.344 0.399 1.848 0.775 0.341 RESID 31 (G): -1.174 ----- 2.531 0.360 ----- 0.040 RESID 32 (T): 7.190 0.104 -0.813 3.029 -0.937 1.260 RESID 33 (K): -1.617 0.316 -0.049 0.480 1.808 0.857 RESID 34 (A): 3.311 0.551 -0.882 -0.480 1.294 1.010 RESID 35 (T): -2.814 0.398 0.380 0.280 -0.009 0.494 RESID 36 (F): -1.275 0.418 0.304 -0.399 0.867 0.909 RESID 37 (H): 0.989 0.157 0.504 -0.891 1.313 -0.070 RESID 38 (Y): 0.562 0.993 0.616 -0.591 2.349 -0.049 RESID 39 (R): -4.322 0.684 0.107 0.059 1.250 1.016 RESID 40 (T): 4.251 0.591 -0.143 0.542 1.248 1.180 RESID 41 (L): 6.070 0.119 1.601 0.466 -1.058 1.417 RESID 42 (H): -0.980 -0.210 -0.734 -0.898 0.885 -0.373 RESID 43 (S): -7.528 0.108 -0.755 -3.337 -0.273 0.052 RESID 44 (D): 3.355 -0.235 0.007 -1.043 -1.715 -0.515 RESID 45 (D): -2.375 -0.052 0.616 -0.459 -0.722 -0.604 RESID 46 (E): 0.844 -0.213 0.662 1.581 -0.808 0.127 RESID 47 (G): 0.983 ----- 0.285 1.139 ----- -0.437 RESID 48 (T): 3.423 -0.541 0.402 3.467 -1.689 1.169 RESID 49 (V): -1.694 0.150 1.017 0.798 0.454 -0.135 RESID 50 (L): 2.097 -0.189 -1.186 1.015 1.449 0.891 RESID 51 (D): -6.338 0.267 0.703 0.742 3.860 -0.556 RESID 52 (D): 0.221 0.523 1.796 -0.284 -0.400 0.230 RESID 53 (S): 3.614 -0.220 0.980 3.538 -3.824 0.748 RESID 54 (R): 1.927 -0.157 1.796 1.971 0.641 0.536 RESID 55 (A): 0.042 0.005 0.369 0.240 -0.225 -0.802 RESID 56 (R): -2.250 0.176 0.140 0.464 0.079 -0.157 RESID 57 (G): 0.572 ----- -1.329 0.697 ----- 0.094 RESID 58 (K): -0.934 -0.041 -1.715 1.088 1.008 -0.228 RESID 59 (P): ----- -0.179 -0.741 0.486 -0.737 ----- RESID 60 (M): 0.943 -0.353 -1.926 -0.361 -1.615 0.151 RESID 61 (E): 0.251 0.660 0.009 -1.994 1.085 -0.835 RESID 62 (L): -1.813 0.011 -0.342 1.098 1.504 0.449 RESID 63 (I): 1.062 0.322 0.197 0.053 -1.757 0.425 RESID 64 (I): 1.954 -0.410 1.892 0.896 -0.099 0.572 RESID 65 (G): 0.665 ----- 1.420 -0.375 ----- 0.635 RESID 66 (K): 0.463 0.091 1.510 -2.283 -3.078 -0.466 RESID 67 (K): -0.151 -0.571 0.865 0.116 -3.267 1.143 RESID 68 (F): 2.337 -0.239 2.610 1.631 -2.280 0.115 RESID 69 (K): -0.884 -0.670 -2.331 1.362 -0.265 -1.066 RESID 70 (L): -6.075 0.075 ----- -1.697 -0.432 -2.172 RESID 71 (P): ----- -0.071 0.963 1.169 -0.034 ----- RESID 72 (V): -3.036 0.246 -0.516 -2.098 -0.983 0.599 RESID 73 (W): 1.253 0.024 -0.736 -1.258 -0.285 -0.233 RESID 74 (E): 1.306 -0.548 -1.311 1.732 0.007 -0.853 RESID 75 (T): -0.110 -0.534 ----- 0.420 -0.570 0.018 RESID 76 (I): -5.883 ----- ----- ----- ----- 0.170 RESID 77 (V): 4.732 -0.447 -1.372 1.683 0.490 0.274 RESID 78 (C): -8.354 -0.821 -2.826 -1.344 -1.286 -1.337 RESID 79 (T): -4.391 0.326 -0.426 -2.411 1.688 -0.565 RESID 80 (M): 1.703 -0.153 -1.370 1.554 0.549 0.162 RESID 81 (R): -4.663 -0.269 1.716 0.808 1.629 -1.027 RESID 82 (E): -0.584 -0.712 -0.765 1.390 1.187 -0.113 RESID 83 (G): -0.522 ----- -0.214 0.468 ----- -0.253 RESID 84 (E): 1.771 -0.601 0.341 1.004 1.969 0.074 RESID 85 (I): -2.896 0.528 1.605 0.175 0.642 0.354 RESID 86 (A): -1.500 -0.047 -1.091 0.038 1.496 0.460 RESID 87 (Q): -5.639 0.492 0.155 -0.294 1.356 0.783 RESID 88 (F): 1.572 0.442 0.569 -1.474 0.205 0.956 RESID 89 (L): 10.818 -0.661 -0.070 1.019 -0.799 0.559 RESID 90 (C): 8.150 0.321 -1.396 0.886 -1.202 1.003 RESID 91 (D): -2.495 -0.163 -1.680 -0.012 0.382 -0.245 RESID 92 (I): -5.302 -0.373 0.895 2.672 1.479 -0.238 RESID 93 (K): -2.773 0.208 -0.484 -0.130 -0.970 0.872 RESID 94 (H): -0.414 0.116 1.489 -0.508 2.017 0.094 RESID 95 (V): -8.482 0.433 -0.060 -1.507 1.401 0.700 RESID 96 (V): 2.191 0.104 1.073 -0.097 -0.043 -0.290 RESID 97 (L): 2.857 -0.072 -0.259 0.372 0.724 0.768 RESID 98 (Y): -4.052 -0.378 -2.283 1.194 1.066 0.612 RESID 99 (P): ----- -0.068 -0.228 2.500 -0.099 ----- RESID 100 (L): -1.114 -0.233 1.179 0.883 0.433 0.062 RESID 101 (V): 2.280 -0.163 0.763 0.975 1.150 0.035 RESID 102 (A): 0.754 -0.112 1.183 -0.175 -0.133 1.386 RESID 103 (K): 3.131 -0.850 1.755 3.960 0.630 -0.152 RESID 104 (S): -0.019 -0.306 1.770 1.357 -1.997 -0.651 RESID 105 (L): -0.172 0.107 2.063 -0.484 -0.430 -0.218 RESID 106 (R): -1.083 -0.190 0.648 0.695 0.658 0.377 RESID 107 (N): 2.110 0.002 -0.889 -0.793 -0.330 -0.711 RESID 108 (I): -0.865 0.350 -1.182 -0.039 2.385 -0.035 RESID 109 (A): 4.472 0.286 -0.984 -0.770 1.123 0.482 RESID 110 (V): -1.255 0.495 0.097 -2.213 0.596 0.421 RESID 111 (G): 5.931 ----- 1.014 0.079 ----- 0.583 RESID 112 (K): -0.468 -0.285 0.922 1.168 -1.695 0.178 RESID 113 (D): 2.764 0.039 0.049 -0.559 0.482 -0.143 RESID 114 (P): ----- 0.073 -0.741 -1.137 -0.386 ----- RESID 115 (L): 1.191 0.010 0.852 -1.277 -0.137 0.621 RESID 116 (E): 2.568 0.068 1.216 0.835 1.224 -0.449 RESID 117 (G): 2.296 ----- 0.914 0.539 ----- 0.424 RESID 118 (Q): -2.113 0.218 ----- 0.436 0.828 -0.383 RESID 120 (H): ----- -0.166 ----- 2.865 -2.178 ----- RESID 121 (C): ----- ----- 1.768 ----- ----- ----- RESID 122 (C): -3.273 0.487 ----- -8.011 15.949 -0.903 RESID 123 (G): ----- ----- 1.403 0.425 ----- ----- RESID 124 (V): 5.403 0.064 2.127 2.224 -1.220 -0.031 RESID 125 (A): -2.068 -0.113 0.352 1.401 -0.479 1.544 RESID 126 (Q): -2.087 0.042 ----- 1.006 0.103 -0.132 RESID 128 (R): ----- -0.127 0.881 1.425 -0.347 ----- RESID 129 (E): -0.690 -0.215 ----- 1.221 -0.305 -0.124 RESID 130 (H): ----- -0.110 ----- 0.320 0.974 ----- RESID 131 (S): ----- 0.070 ----- 1.656 -0.614 ----- RESID 132 (S): ----- -0.014 0.305 0.082 0.131 ----- RESID 133 (L): 0.217 0.011 0.304 0.390 1.539 1.054 RESID 134 (G): 1.253 ----- -0.006 0.828 ----- 0.983 RESID 135 (H): -4.027 -0.020 ----- -0.500 3.321 -0.543 RESID 136 (A): ----- 0.057 1.642 1.655 -0.639 ----- RESID 137 (D): -0.244 -0.137 1.547 -0.888 -2.737 0.279 RESID 138 (L): 6.741 -0.370 0.525 0.310 -0.754 0.265 RESID 139 (D): 1.011 0.028 1.667 1.160 -1.266 0.634 RESID 140 (A): 0.766 0.109 1.347 0.525 -0.642 0.295 RESID 141 (L): 0.797 -0.184 -0.763 -0.090 0.645 -0.194 RESID 142 (Q): -0.540 0.084 -0.144 0.282 0.152 -0.380 RESID 143 (Q): -1.963 -0.164 -0.074 0.603 -0.598 -0.740 RESID 144 (N): -1.126 -0.085 -2.944 0.400 0.308 -0.305 RESID 145 (P): ----- -0.125 0.324 0.999 0.452 ----- RESID 146 (Q): -3.438 0.002 ----- 0.156 -0.140 0.024 RESID 147 (P): ----- -0.247 0.679 0.937 -0.093 ----- RESID 148 (L): -4.437 0.411 -2.006 -0.483 2.872 -1.054 RESID 149 (I): -1.723 0.614 0.771 -0.567 3.344 -0.170 RESID 150 (F): -4.808 1.117 -0.074 -0.290 2.087 0.242 RESID 151 (H): 3.595 0.445 -0.080 1.315 2.904 1.546 RESID 152 (M): -1.487 0.260 -1.075 1.073 4.520 1.291 RESID 153 (E): -1.992 0.263 0.164 -1.204 -0.484 0.225 RESID 154 (M): -2.078 0.314 0.760 -2.088 -3.581 0.289 RESID 155 (L): 10.269 -0.248 1.231 1.879 -1.133 1.096 RESID 156 (K): -0.902 0.116 -0.674 0.620 -0.507 0.030 RESID 157 (V): 3.599 -0.231 1.416 1.450 -0.878 0.822 RESID 158 (E): -1.078 0.069 -0.397 -0.063 0.476 0.486 RESID 159 (S): 3.422 -0.271 -1.188 3.283 -1.494 0.428 RESID 160 (P): ----- -0.248 0.502 0.455 1.204 ----- RESID 161 (G): -3.998 ----- 0.321 -0.206 ----- -0.083 RESID 162 (T): -9.552 0.035 -1.775 0.478 0.658 -0.487 RESID 163 (Y): -4.793 0.404 -0.135 -1.334 2.141 -0.631 RESID 164 (Q): 0.081 0.039 -0.105 0.796 0.177 0.231 RESID 165 (Q): 1.723 -0.069 -0.669 0.680 0.733 0.350 DATA CS_STAT_INFO N RMS: 3.435 ppm Count: 144 Average Difference: -0.086 +/- 3.446 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 173 Average Difference: -0.038 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 1.154 ppm Count: 149 Average Difference: -0.179 +/- 1.144 ppm DATA CS_STAT_INFO CA RMS: 1.429 ppm Count: 160 Average Difference: -0.289 +/- 1.404 ppm DATA CS_STAT_INFO CB RMS: 1.936 ppm Count: 147 Average Difference: -0.302 +/- 1.919 ppm DATA CS_STAT_INFO HN RMS: 0.648 ppm Count: 144 Average Difference: -0.189 +/- 0.622 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 3.970 3.970 4.460 -0.490 RESID 2 (A): CA 51.900 51.900 51.590 0.310 RESID 2 (A): CB 20.300 20.300 19.119 1.181 RESID 3 (D): HA 4.730 4.730 4.634 0.096 RESID 3 (D): C 176.300 176.300 176.712 -0.412 RESID 3 (D): CA 53.600 53.600 53.805 -0.205 RESID 3 (D): CB 41.500 41.500 42.896 -1.396 RESID 4 (I): N 123.600 123.600 125.468 -1.868 RESID 4 (I): HA 3.840 3.840 3.917 -0.077 RESID 4 (I): C 176.900 176.900 177.638 -0.738 RESID 4 (I): CA 63.800 63.800 63.873 -0.073 RESID 4 (I): CB 38.500 38.500 38.217 0.283 RESID 4 (I): H 8.430 8.430 8.434 -0.004 RESID 5 (I): N 120.000 120.000 120.003 -0.003 RESID 5 (I): HA 3.740 3.740 3.585 0.155 RESID 5 (I): C 179.400 179.400 177.726 1.674 RESID 5 (I): CA 64.200 64.200 63.892 0.308 RESID 5 (I): CB 35.800 35.800 36.405 -0.605 RESID 5 (I): H 7.840 7.840 7.881 -0.041 RESID 6 (A): N 124.500 124.500 120.604 3.896 RESID 6 (A): HA 4.100 4.100 4.064 0.036 RESID 6 (A): C 180.000 180.000 179.321 0.679 RESID 6 (A): CA 55.100 55.100 54.895 0.205 RESID 6 (A): CB 18.500 18.500 18.339 0.161 RESID 6 (A): H 8.040 8.040 7.815 0.225 RESID 7 (R): N 119.200 119.200 117.644 1.556 RESID 7 (R): HA 4.090 4.090 4.179 -0.089 RESID 7 (R): C 179.800 179.800 177.671 2.129 RESID 7 (R): CA 59.200 59.200 58.360 0.840 RESID 7 (R): CB 30.000 30.000 29.887 0.113 RESID 7 (R): H 8.080 8.080 7.564 0.516 RESID 8 (L): N 120.100 120.100 118.859 1.241 RESID 8 (L): HA 4.100 4.100 4.260 -0.160 RESID 8 (L): C 179.400 179.400 179.202 0.198 RESID 8 (L): CA 58.100 58.100 56.876 1.224 RESID 8 (L): CB 41.000 41.000 42.071 -1.071 RESID 8 (L): H 8.220 8.220 8.083 0.137 RESID 9 (R): N 120.700 120.700 119.528 1.172 RESID 9 (R): HA 4.010 4.010 4.166 -0.156 RESID 9 (R): C 180.800 180.800 178.223 2.577 RESID 9 (R): CA 59.800 59.800 58.702 1.098 RESID 9 (R): CB 29.800 29.800 29.599 0.201 RESID 9 (R): H 8.010 8.010 7.541 0.469 RESID 10 (E): N 119.700 119.700 115.963 3.737 RESID 10 (E): HA 4.150 4.150 4.212 -0.062 RESID 10 (E): C 176.900 176.900 176.625 0.275 RESID 10 (E): CA 58.700 58.700 57.000 1.700 RESID 10 (E): CB 29.400 29.400 28.918 0.482 RESID 10 (E): H 7.970 7.970 7.881 0.089 RESID 11 (D): N 117.800 117.800 119.922 -2.122 RESID 11 (D): HA 5.210 5.210 4.664 0.546 RESID 11 (D): C 177.000 177.000 176.440 0.560 RESID 11 (D): CA 53.300 53.300 54.429 -1.129 RESID 11 (D): CB 42.700 42.700 41.535 1.165 RESID 11 (D): H 7.630 7.630 7.616 0.014 RESID 12 (G): N 107.600 107.600 107.093 0.507 RESID 12 (G): C 173.800 173.800 174.426 -0.626 RESID 12 (G): CA 47.600 47.600 45.362 2.238 RESID 12 (G): H 8.010 8.010 7.605 0.405 RESID 13 (I): N 120.200 120.200 120.639 -0.439 RESID 13 (I): HA 4.880 4.880 4.056 0.824 RESID 13 (I): C 175.000 175.000 174.892 0.108 RESID 13 (I): CA 60.400 60.400 61.329 -0.929 RESID 13 (I): CB 40.900 40.900 38.542 2.358 RESID 13 (I): H 8.000 8.000 7.740 0.260 RESID 14 (Q): N 126.100 126.100 120.465 5.635 RESID 14 (Q): HA 4.570 4.570 4.589 -0.019 RESID 14 (Q): C 174.900 174.900 174.523 0.377 RESID 14 (Q): CA 54.100 54.100 53.938 0.162 RESID 14 (Q): CB 29.700 29.700 32.274 -2.574 RESID 14 (Q): H 9.130 9.130 7.883 1.247 RESID 15 (K): N 127.900 127.900 119.704 8.196 RESID 15 (K): HA 4.690 4.690 2.856 1.834 RESID 15 (K): C 174.600 174.600 174.140 0.460 RESID 15 (K): CA 55.500 55.500 54.932 0.568 RESID 15 (K): CB 34.900 34.900 33.470 1.430 RESID 15 (K): H 8.670 8.670 8.118 0.552 RESID 16 (R): N 128.000 128.000 126.111 1.889 RESID 16 (R): HA 4.470 4.470 4.392 0.078 RESID 16 (R): C 174.900 174.900 173.996 0.904 RESID 16 (R): CA 55.000 55.000 55.332 -0.332 RESID 16 (R): CB 33.300 33.300 32.473 0.827 RESID 16 (R): H 8.800 8.800 7.998 0.802 RESID 17 (V): N 127.300 127.300 125.568 1.732 RESID 17 (V): HA 3.640 3.640 4.134 -0.494 RESID 17 (V): C 175.400 175.400 175.353 0.047 RESID 17 (V): CA 64.700 64.700 61.240 3.460 RESID 17 (V): CB 31.600 31.600 33.492 -1.892 RESID 17 (V): H 9.080 9.080 8.409 0.671 RESID 18 (I): N 131.000 131.000 127.913 3.087 RESID 18 (I): HA 3.990 3.990 3.999 -0.009 RESID 18 (I): C 175.800 175.800 176.541 -0.741 RESID 18 (I): CA 61.900 61.900 63.362 -1.462 RESID 18 (I): CB 38.300 38.300 38.597 -0.297 RESID 18 (I): H 8.860 8.860 8.680 0.180 RESID 19 (Q): N 120.600 120.600 119.054 1.546 RESID 19 (Q): HA 4.570 4.570 4.549 0.021 RESID 19 (Q): C 174.200 174.200 174.536 -0.336 RESID 19 (Q): CA 54.700 54.700 54.400 0.300 RESID 19 (Q): CB 33.400 33.400 29.919 3.481 RESID 19 (Q): H 8.260 8.260 7.731 0.529 RESID 20 (E): N 126.600 126.600 126.457 0.143 RESID 20 (E): HA 4.150 4.150 4.190 -0.040 RESID 20 (E): C 177.800 177.800 176.686 1.114 RESID 20 (E): CA 57.100 57.100 56.698 0.402 RESID 20 (E): CB 30.100 30.100 29.741 0.360 RESID 20 (E): H 8.880 8.880 8.868 0.012 RESID 21 (G): N 109.100 109.100 112.788 -3.688 RESID 21 (G): C 171.600 171.600 173.821 -2.221 RESID 21 (G): CA 43.600 43.600 44.761 -1.161 RESID 21 (G): H 9.540 9.540 8.162 1.378 RESID 22 (R): N 117.200 117.200 121.055 -3.855 RESID 22 (R): HA 4.690 4.690 4.526 0.164 RESID 22 (R): C 176.200 176.200 176.201 -0.001 RESID 22 (R): CA 54.400 54.400 55.470 -1.070 RESID 22 (R): CB 33.200 33.200 31.398 1.802 RESID 22 (R): H 8.500 8.500 7.815 0.685 RESID 23 (G): N 108.200 108.200 112.716 -4.516 RESID 23 (G): C 174.100 174.100 173.429 0.671 RESID 23 (G): CA 45.100 45.100 44.763 0.337 RESID 23 (G): H 8.600 8.600 8.518 0.082 RESID 24 (E): N 120.000 120.000 122.064 -2.064 RESID 24 (E): HA 4.420 4.420 4.538 -0.118 RESID 24 (E): C 177.000 177.000 175.589 1.411 RESID 24 (E): CA 54.800 54.800 55.094 -0.294 RESID 24 (E): CB 30.900 30.900 31.062 -0.162 RESID 24 (E): H 8.510 8.510 8.473 0.037 RESID 25 (L): N 126.400 126.400 125.466 0.934 RESID 25 (L): HA 4.300 4.300 4.665 -0.365 RESID 25 (L): C 175.000 175.000 175.646 -0.646 RESID 25 (L): CA 54.100 54.100 52.641 1.460 RESID 25 (L): CB 42.200 42.200 41.574 0.626 RESID 25 (L): H 8.830 8.830 8.473 0.357 RESID 26 (P): HA 4.210 4.210 4.621 -0.411 RESID 26 (P): C 173.800 173.800 176.880 -3.080 RESID 26 (P): CA 62.400 62.400 62.246 0.154 RESID 26 (P): CB 31.300 31.300 32.541 -1.241 RESID 27 (D): N 118.700 118.700 119.476 -0.776 RESID 27 (D): HA 4.520 4.520 4.551 -0.031 RESID 27 (D): C 176.800 176.800 177.107 -0.307 RESID 27 (D): CA 54.000 54.000 55.919 -1.919 RESID 27 (D): CB 40.300 40.300 41.386 -1.086 RESID 27 (D): H 8.240 8.240 8.134 0.106 RESID 28 (F): N 119.300 119.300 115.476 3.824 RESID 28 (F): HA 4.010 4.010 4.094 -0.084 RESID 28 (F): C 174.800 174.800 174.263 0.537 RESID 28 (F): CA 60.100 60.100 59.053 1.047 RESID 28 (F): CB 38.300 38.300 36.394 1.906 RESID 28 (F): H 8.030 8.030 8.422 -0.392 RESID 29 (Q): N 117.700 117.700 117.621 0.079 RESID 29 (Q): HA 4.420 4.420 4.582 -0.162 RESID 29 (Q): C 176.000 176.000 174.206 1.794 RESID 29 (Q): CA 55.000 55.000 53.890 1.110 RESID 29 (Q): CB 31.200 31.200 32.047 -0.847 RESID 29 (Q): H 8.220 8.220 7.503 0.717 RESID 30 (D): N 123.300 123.300 120.772 2.528 RESID 30 (D): HA 4.180 4.180 4.406 -0.226 RESID 30 (D): C 177.000 177.000 176.909 0.091 RESID 30 (D): CA 56.600 56.600 55.546 1.054 RESID 30 (D): CB 40.100 40.100 40.131 -0.031 RESID 30 (D): H 8.850 8.850 8.553 0.297 RESID 31 (G): N 110.900 110.900 112.236 -1.336 RESID 31 (G): C 175.500 175.500 173.220 2.280 RESID 31 (G): CA 45.100 45.100 44.696 0.404 RESID 31 (G): H 8.950 8.950 8.776 0.174 RESID 32 (T): N 123.400 123.400 115.670 7.730 RESID 32 (T): HA 4.430 4.430 4.327 0.103 RESID 32 (T): C 172.100 172.100 172.809 -0.709 RESID 32 (T): CA 65.600 65.600 61.511 4.090 RESID 32 (T): CB 69.400 69.400 70.646 -1.246 RESID 32 (T): H 8.600 8.600 7.316 1.284 RESID 33 (K): N 127.800 127.800 129.321 -1.521 RESID 33 (K): HA 5.040 5.040 4.718 0.322 RESID 33 (K): C 175.000 175.000 174.971 0.029 RESID 33 (K): CA 55.000 55.000 54.976 0.024 RESID 33 (K): CB 34.600 34.600 32.929 1.671 RESID 33 (K): H 9.140 9.140 8.474 0.666 RESID 34 (A): N 134.600 134.600 131.380 3.220 RESID 34 (A): HA 5.330 5.330 4.772 0.558 RESID 34 (A): C 175.100 175.100 175.940 -0.840 RESID 34 (A): CA 50.500 50.500 50.967 -0.467 RESID 34 (A): CB 21.700 21.700 20.375 1.325 RESID 34 (A): H 9.570 9.570 8.576 0.994 RESID 35 (T): N 120.100 120.100 122.572 -2.472 RESID 35 (T): HA 5.370 5.370 4.889 0.481 RESID 35 (T): C 173.800 173.800 173.721 0.079 RESID 35 (T): CA 61.900 61.900 62.408 -0.508 RESID 35 (T): CB 69.700 69.700 69.371 0.329 RESID 35 (T): H 9.090 9.090 8.543 0.547 RESID 36 (F): N 122.200 122.200 123.015 -0.815 RESID 36 (F): HA 5.460 5.460 5.109 0.351 RESID 36 (F): C 173.200 173.200 172.912 0.288 RESID 36 (F): CA 55.500 55.500 55.988 -0.488 RESID 36 (F): CB 41.600 41.600 41.150 0.450 RESID 36 (F): H 8.810 8.810 7.870 0.940 RESID 37 (H): N 118.700 118.700 118.128 0.572 RESID 37 (H): HA 5.310 5.310 4.965 0.345 RESID 37 (H): C 175.600 175.600 174.394 1.206 RESID 37 (H): CA 55.300 55.300 55.671 -0.371 RESID 37 (H): CB 34.400 34.400 33.552 0.848 RESID 37 (H): H 8.740 8.740 8.833 -0.093 RESID 38 (Y): N 118.000 118.000 116.767 1.233 RESID 38 (Y): HA 6.240 6.240 5.249 0.991 RESID 38 (Y): C 174.000 174.000 173.259 0.741 RESID 38 (Y): CA 55.700 55.700 56.101 -0.401 RESID 38 (Y): CB 44.300 44.300 41.651 2.649 RESID 38 (Y): H 9.530 9.530 8.738 0.792 RESID 39 (R): N 120.600 120.600 124.268 -3.668 RESID 39 (R): HA 5.360 5.360 4.622 0.738 RESID 39 (R): C 175.200 175.200 174.991 0.209 RESID 39 (R): CA 55.100 55.100 55.544 -0.444 RESID 39 (R): CB 34.700 34.700 33.215 1.485 RESID 39 (R): H 9.340 9.340 8.461 0.879 RESID 40 (T): N 123.200 123.200 119.008 4.192 RESID 40 (T): HA 5.480 5.480 5.139 0.341 RESID 40 (T): C 173.600 173.600 173.859 -0.259 RESID 40 (T): CA 61.300 61.300 61.422 -0.122 RESID 40 (T): CB 70.100 70.100 69.071 1.029 RESID 40 (T): H 9.220 9.220 8.240 0.980 RESID 41 (L): N 128.300 128.300 122.571 5.729 RESID 41 (L): HA 5.280 5.280 5.243 0.037 RESID 41 (L): C 176.700 176.700 175.073 1.627 RESID 41 (L): CA 53.700 53.700 52.974 0.726 RESID 41 (L): CB 44.800 44.800 45.797 -0.997 RESID 41 (L): H 9.770 9.770 8.901 0.869 RESID 42 (H): N 118.700 118.700 118.871 -0.171 RESID 42 (H): HA 4.420 4.420 4.718 -0.298 RESID 42 (H): C 175.700 175.700 175.803 -0.103 RESID 42 (H): CA 57.600 57.600 58.247 -0.647 RESID 42 (H): CB 31.500 31.500 30.742 0.758 RESID 42 (H): H 8.230 8.230 8.712 -0.482 RESID 43 (S): N 115.100 115.100 119.617 -4.517 RESID 43 (S): HA 4.370 4.370 4.285 0.085 RESID 43 (S): C 174.800 174.800 174.792 0.008 RESID 43 (S): CA 57.900 57.900 60.864 -2.963 RESID 43 (S): CB 63.300 63.300 63.548 -0.248 RESID 43 (S): H 8.740 8.740 8.892 -0.152 RESID 44 (D): N 120.800 120.800 116.969 3.831 RESID 44 (D): HA 4.610 4.610 4.753 -0.143 RESID 44 (D): C 176.200 176.200 176.615 -0.415 RESID 44 (D): CA 53.100 53.100 54.460 -1.360 RESID 44 (D): CB 40.900 40.900 41.632 -0.732 RESID 44 (D): H 8.020 8.020 8.478 -0.458 RESID 45 (D): N 118.700 118.700 120.058 -1.358 RESID 45 (D): HA 4.360 4.360 4.399 -0.039 RESID 45 (D): C 177.400 177.400 176.939 0.461 RESID 45 (D): CA 56.300 56.300 56.553 -0.253 RESID 45 (D): CB 40.500 40.500 41.261 -0.761 RESID 45 (D): H 8.140 8.140 8.547 -0.407 RESID 46 (E): N 118.700 118.700 117.983 0.717 RESID 46 (E): HA 4.120 4.120 4.328 -0.208 RESID 46 (E): C 177.300 177.300 177.055 0.245 RESID 46 (E): CA 57.800 57.800 56.918 0.882 RESID 46 (E): CB 29.700 29.700 30.566 -0.866 RESID 46 (E): H 8.290 8.290 8.173 0.117 RESID 47 (G): N 109.200 109.200 108.413 0.787 RESID 47 (G): C 174.700 174.700 174.610 0.090 RESID 47 (G): CA 46.800 46.800 45.303 1.497 RESID 47 (G): H 8.000 8.000 8.398 -0.398 RESID 48 (T): N 117.500 117.500 113.943 3.557 RESID 48 (T): HA 3.940 3.940 4.309 -0.369 RESID 48 (T): C 174.500 174.500 173.685 0.815 RESID 48 (T): CA 64.200 64.200 61.449 2.752 RESID 48 (T): CB 68.800 68.800 70.026 -1.226 RESID 48 (T): H 8.730 8.730 7.603 1.127 RESID 49 (V): N 127.100 127.100 128.315 -1.215 RESID 49 (V): HA 4.180 4.180 4.109 0.071 RESID 49 (V): C 176.800 176.800 175.838 0.962 RESID 49 (V): CA 63.000 63.000 62.404 0.596 RESID 49 (V): CB 32.700 32.700 32.318 0.383 RESID 49 (V): H 8.560 8.560 8.612 -0.052 RESID 50 (L): N 129.000 129.000 127.029 1.971 RESID 50 (L): HA 4.390 4.390 4.601 -0.211 RESID 50 (L): C 175.700 175.700 176.774 -1.074 RESID 50 (L): CA 57.000 57.000 56.001 0.999 RESID 50 (L): CB 44.200 44.200 42.800 1.400 RESID 50 (L): H 9.270 9.270 8.379 0.891 RESID 51 (D): N 113.700 113.700 119.771 -6.071 RESID 51 (D): HA 5.090 5.090 4.850 0.240 RESID 51 (D): C 174.300 174.300 173.654 0.646 RESID 51 (D): CA 54.500 54.500 53.660 0.840 RESID 51 (D): CB 48.400 48.400 44.609 3.791 RESID 51 (D): H 7.360 7.360 7.912 -0.552 RESID 52 (D): N 120.000 120.000 119.033 0.967 RESID 52 (D): HA 5.160 5.160 4.657 0.503 RESID 52 (D): C 177.000 177.000 174.323 2.677 RESID 52 (D): CA 53.300 53.300 53.394 -0.094 RESID 52 (D): CB 43.400 43.400 43.643 -0.243 RESID 52 (D): H 8.330 8.330 8.104 0.226 RESID 53 (S): N 123.900 123.900 119.048 4.852 RESID 53 (S): HA 4.430 4.430 4.546 -0.116 RESID 53 (S): C 177.300 177.300 175.849 1.451 RESID 53 (S): CA 62.700 62.700 60.136 2.564 RESID 53 (S): CB 61.200 61.200 64.816 -3.616 RESID 53 (S): H 8.930 8.930 8.237 0.693 RESID 54 (R): N 123.800 123.800 121.563 2.237 RESID 54 (R): HA 3.550 3.550 3.757 -0.207 RESID 54 (R): C 179.500 179.500 177.811 1.689 RESID 54 (R): CA 59.700 59.700 57.721 1.979 RESID 54 (R): CB 29.100 29.100 28.440 0.660 RESID 54 (R): H 8.430 8.430 7.675 0.755 RESID 55 (A): N 121.900 121.900 121.914 -0.014 RESID 55 (A): HA 4.100 4.100 4.105 -0.005 RESID 55 (A): C 179.100 179.100 178.931 0.169 RESID 55 (A): CA 54.400 54.400 54.219 0.180 RESID 55 (A): CB 18.000 18.000 18.272 -0.272 RESID 55 (A): H 7.460 7.460 8.238 -0.778 RESID 56 (R): N 115.000 115.000 116.687 -1.687 RESID 56 (R): HA 4.430 4.430 4.314 0.116 RESID 56 (R): C 177.300 177.300 177.360 -0.060 RESID 56 (R): CA 56.700 56.700 55.221 1.479 RESID 56 (R): CB 30.900 30.900 30.686 0.214 RESID 56 (R): H 7.490 7.490 7.676 -0.186 RESID 57 (G): N 106.700 106.700 106.803 -0.103 RESID 57 (G): C 173.600 173.600 174.701 -1.101 RESID 57 (G): CA 46.000 46.000 45.444 0.556 RESID 57 (G): H 7.750 7.750 7.690 0.060 RESID 58 (K): N 120.200 120.200 120.822 -0.622 RESID 58 (K): HA 4.850 4.850 4.864 -0.014 RESID 58 (K): C 172.900 172.900 174.565 -1.665 RESID 58 (K): CA 53.800 53.800 52.728 1.072 RESID 58 (K): CB 34.400 34.400 33.586 0.814 RESID 58 (K): H 7.580 7.580 7.865 -0.285 RESID 59 (P): HA 4.050 4.050 4.143 -0.093 RESID 59 (P): C 175.700 175.700 176.528 -0.828 RESID 59 (P): CA 62.400 62.400 62.009 0.391 RESID 59 (P): CB 31.400 31.400 32.061 -0.661 RESID 60 (M): N 121.300 121.300 121.038 0.262 RESID 60 (M): HA 4.350 4.350 4.697 -0.347 RESID 60 (M): C 173.400 173.400 174.753 -1.353 RESID 60 (M): CA 53.600 53.600 54.316 -0.716 RESID 60 (M): CB 31.900 31.900 33.285 -1.385 RESID 60 (M): H 8.300 8.300 8.397 -0.097 RESID 61 (E): N 119.700 119.700 118.332 1.368 RESID 61 (E): HA 5.190 5.190 4.584 0.606 RESID 61 (E): C 175.200 175.200 175.092 0.108 RESID 61 (E): CA 54.000 54.000 55.651 -1.651 RESID 61 (E): CB 32.900 32.900 32.022 0.878 RESID 61 (E): H 7.480 7.480 8.226 -0.746 RESID 62 (L): N 124.200 124.200 127.115 -2.915 RESID 62 (L): HA 4.520 4.520 4.351 0.169 RESID 62 (L): C 174.200 174.200 174.605 -0.405 RESID 62 (L): CA 54.600 54.600 53.529 1.071 RESID 62 (L): CB 47.200 47.200 44.766 2.434 RESID 62 (L): H 9.000 9.000 8.446 0.554 RESID 63 (I): N 125.700 125.700 124.603 1.097 RESID 63 (I): HA 4.860 4.860 4.522 0.338 RESID 63 (I): C 176.200 176.200 175.906 0.294 RESID 63 (I): CA 59.600 59.600 59.409 0.191 RESID 63 (I): CB 37.600 37.600 39.110 -1.510 RESID 63 (I): H 8.710 8.710 8.271 0.439 RESID 64 (I): N 130.100 130.100 127.527 2.573 RESID 64 (I): HA 3.770 3.770 4.178 -0.408 RESID 64 (I): C 178.100 178.100 176.487 1.613 RESID 64 (I): CA 60.500 60.500 59.877 0.623 RESID 64 (I): CB 35.500 35.500 36.672 -1.172 RESID 64 (I): H 9.170 9.170 8.699 0.471 RESID 65 (G): N 117.300 117.300 116.521 0.779 RESID 65 (G): C 175.600 175.600 173.725 1.875 RESID 65 (G): CA 45.800 45.800 46.519 -0.719 RESID 65 (G): H 9.370 9.370 9.302 0.068 RESID 66 (K): N 119.500 119.500 119.095 0.405 RESID 66 (K): HA 4.500 4.500 4.362 0.138 RESID 66 (K): C 176.300 176.300 176.138 0.162 RESID 66 (K): CA 54.700 54.700 56.499 -1.799 RESID 66 (K): CB 31.000 31.000 32.956 -1.956 RESID 66 (K): H 7.900 7.900 8.007 -0.107 RESID 67 (K): N 119.100 119.100 119.560 -0.460 RESID 67 (K): HA 3.990 3.990 4.424 -0.434 RESID 67 (K): C 176.200 176.200 175.897 0.303 RESID 67 (K): CA 56.200 56.200 56.627 -0.427 RESID 67 (K): CB 28.800 28.800 32.830 -4.029 RESID 67 (K): H 9.080 9.080 8.171 0.909 RESID 68 (F): N 121.700 121.700 120.891 0.809 RESID 68 (F): HA 4.390 4.390 4.507 -0.117 RESID 68 (F): C 177.700 177.700 176.038 1.662 RESID 68 (F): CA 59.700 59.700 58.443 1.257 RESID 68 (F): CB 40.100 40.100 40.125 -0.025 RESID 68 (F): H 8.310 8.310 8.157 0.153 RESID 69 (K): N 122.800 122.800 124.221 -1.421 RESID 69 (K): HA 3.710 3.710 4.306 -0.596 RESID 69 (K): C 173.900 173.900 176.034 -2.134 RESID 69 (K): CA 58.200 58.200 56.992 1.208 RESID 69 (K): CB 32.500 32.500 32.722 -0.223 RESID 69 (K): H 7.030 7.030 8.028 -0.998 RESID 70 (L): N 117.500 117.500 124.478 -6.978 RESID 70 (L): HA 4.900 4.900 4.869 0.031 RESID 70 (L): CA 50.600 50.600 52.210 -1.610 RESID 70 (L): CB 42.900 42.900 43.038 -0.138 RESID 70 (L): H 5.740 5.740 7.920 -2.180 RESID 71 (P): HA 4.410 4.410 4.759 -0.349 RESID 71 (P): C 179.300 179.300 178.249 1.051 RESID 71 (P): CA 65.800 65.800 64.593 1.207 RESID 71 (P): CB 32.300 32.300 32.277 0.023 RESID 72 (V): N 116.600 116.600 119.820 -3.220 RESID 72 (V): HA 4.030 4.030 3.897 0.133 RESID 72 (V): C 176.800 176.800 177.437 -0.637 RESID 72 (V): CA 64.200 64.200 66.278 -2.079 RESID 72 (V): CB 30.800 30.800 31.930 -1.130 RESID 72 (V): H 8.870 8.870 8.264 0.606 RESID 73 (W): N 119.900 119.900 119.567 0.333 RESID 73 (W): HA 4.200 4.200 4.417 -0.217 RESID 73 (W): C 177.700 177.700 178.720 -1.020 RESID 73 (W): CA 59.500 59.500 60.326 -0.826 RESID 73 (W): CB 28.300 28.300 28.352 -0.052 RESID 73 (W): H 7.800 7.800 8.039 -0.239 RESID 74 (E): N 118.000 118.000 117.820 0.180 RESID 74 (E): HA 3.590 3.590 4.061 -0.471 RESID 74 (E): C 177.100 177.100 179.164 -2.064 RESID 74 (E): CA 60.800 60.800 59.352 1.448 RESID 74 (E): CB 29.300 29.300 29.409 -0.109 RESID 74 (E): H 7.320 7.320 8.401 -1.081 RESID 75 (T): N 114.400 114.400 116.453 -2.053 RESID 75 (T): HA 3.600 3.600 3.967 -0.367 RESID 75 (T): CA 66.100 66.100 66.464 -0.364 RESID 75 (T): CB 68.800 68.800 68.849 -0.049 RESID 75 (T): H 7.450 7.450 7.505 -0.055 RESID 76 (I): N 112.600 112.600 121.232 -8.632 RESID 76 (I): H 7.830 7.830 7.988 -0.158 RESID 77 (V): N 122.300 122.300 114.443 7.857 RESID 77 (V): HA 3.040 3.040 3.579 -0.539 RESID 77 (V): C 175.700 175.700 176.730 -1.030 RESID 77 (V): CA 66.200 66.200 64.059 2.141 RESID 77 (V): CB 30.700 30.700 31.129 -0.429 RESID 77 (V): H 7.720 7.720 7.633 0.087 RESID 78 (C): N 110.600 110.600 119.220 -8.620 RESID 78 (C): HA 2.130 2.130 3.394 -1.264 RESID 78 (C): C 172.800 172.800 175.115 -2.315 RESID 78 (C): CA 59.900 59.900 60.920 -1.020 RESID 78 (C): CB 26.100 26.100 26.635 -0.535 RESID 78 (C): H 6.270 6.270 7.540 -1.270 RESID 79 (T): N 106.300 106.300 115.209 -8.909 RESID 79 (T): HA 4.480 4.480 4.317 0.163 RESID 79 (T): C 174.400 174.400 172.333 2.067 RESID 79 (T): CA 61.100 61.100 61.924 -0.824 RESID 79 (T): CB 70.800 70.800 68.107 2.693 RESID 79 (T): H 7.000 7.000 7.801 -0.801 RESID 80 (M): N 122.800 122.800 120.363 2.437 RESID 80 (M): HA 4.630 4.630 4.983 -0.353 RESID 80 (M): C 173.300 173.300 174.126 -0.826 RESID 80 (M): CA 56.500 56.500 54.133 2.367 RESID 80 (M): CB 35.800 35.800 35.896 -0.096 RESID 80 (M): H 7.440 7.440 7.082 0.358 RESID 81 (R): N 115.000 115.000 120.371 -5.371 RESID 81 (R): HA 4.380 4.380 4.661 -0.281 RESID 81 (R): C 177.300 177.300 175.541 1.759 RESID 81 (R): CA 55.100 55.100 54.129 0.971 RESID 81 (R): CB 33.700 33.700 32.092 1.608 RESID 81 (R): H 7.260 7.260 8.062 -0.802 RESID 82 (E): N 119.400 119.400 120.675 -1.275 RESID 82 (E): HA 3.470 3.470 4.142 -0.672 RESID 82 (E): C 176.300 176.300 176.691 -0.391 RESID 82 (E): CA 60.100 60.100 58.199 1.901 RESID 82 (E): CB 30.100 30.100 29.296 0.805 RESID 82 (E): H 8.760 8.760 9.006 -0.246 RESID 83 (G): N 111.800 111.800 112.540 -0.740 RESID 83 (G): C 173.500 173.500 173.440 0.060 RESID 83 (G): CA 45.500 45.500 45.085 0.415 RESID 83 (G): H 8.240 8.240 8.521 -0.281 RESID 84 (E): N 122.600 122.600 120.462 2.138 RESID 84 (E): HA 4.350 4.350 5.216 -0.866 RESID 84 (E): C 175.200 175.200 174.547 0.653 RESID 84 (E): CA 56.000 56.000 54.640 1.360 RESID 84 (E): CB 33.900 33.900 32.636 1.264 RESID 84 (E): H 7.890 7.890 7.978 -0.088 RESID 85 (I): N 123.800 123.800 124.904 -1.104 RESID 85 (I): HA 5.160 5.160 4.664 0.496 RESID 85 (I): C 175.700 175.700 174.052 1.648 RESID 85 (I): CA 60.400 60.400 60.193 0.207 RESID 85 (I): CB 39.900 39.900 40.008 -0.108 RESID 85 (I): H 8.840 8.840 8.408 0.432 RESID 86 (A): N 129.100 129.100 130.244 -1.144 RESID 86 (A): HA 4.880 4.880 4.842 0.038 RESID 86 (A): C 173.600 173.600 174.799 -1.199 RESID 86 (A): CA 50.800 50.800 50.817 -0.017 RESID 86 (A): CB 24.200 24.200 22.673 1.527 RESID 86 (A): H 9.110 9.110 8.447 0.663 RESID 87 (Q): N 116.800 116.800 122.385 -5.585 RESID 87 (Q): HA 5.470 5.470 4.803 0.667 RESID 87 (Q): C 174.900 174.900 174.649 0.251 RESID 87 (Q): CA 53.600 53.600 53.974 -0.374 RESID 87 (Q): CB 31.800 31.800 30.589 1.211 RESID 87 (Q): H 8.720 8.720 7.946 0.774 RESID 88 (F): N 120.100 120.100 117.580 2.520 RESID 88 (F): HA 5.250 5.250 4.861 0.389 RESID 88 (F): C 174.300 174.300 173.392 0.908 RESID 88 (F): CA 55.600 55.600 56.833 -1.233 RESID 88 (F): CB 41.100 41.100 40.619 0.481 RESID 88 (F): H 9.050 9.050 7.800 1.250 RESID 89 (L): N 129.500 129.500 118.233 11.267 RESID 89 (L): HA 4.850 4.850 5.271 -0.421 RESID 89 (L): C 176.600 176.600 176.556 0.044 RESID 89 (L): CA 55.200 55.200 54.019 1.181 RESID 89 (L): CB 42.300 42.300 42.916 -0.616 RESID 89 (L): H 9.000 9.000 8.434 0.566 RESID 90 (C): N 127.300 127.300 119.158 8.142 RESID 90 (C): HA 5.130 5.130 4.711 0.419 RESID 90 (C): C 172.600 172.600 173.473 -0.873 RESID 90 (C): CA 58.800 58.800 57.700 1.100 RESID 90 (C): CB 30.500 30.500 31.219 -0.719 RESID 90 (C): H 9.210 9.210 8.048 1.162 RESID 91 (D): N 119.900 119.900 123.515 -3.615 RESID 91 (D): HA 4.520 4.520 4.642 -0.122 RESID 91 (D): C 175.900 175.900 177.910 -2.010 RESID 91 (D): CA 54.600 54.600 55.164 -0.564 RESID 91 (D): CB 43.000 43.000 42.877 0.123 RESID 91 (D): H 8.410 8.410 8.835 -0.425 RESID 92 (I): N 118.600 118.600 121.150 -2.550 RESID 92 (I): HA 3.480 3.480 3.731 -0.251 RESID 92 (I): C 177.900 177.900 176.999 0.901 RESID 92 (I): CA 65.500 65.500 63.455 2.045 RESID 92 (I): CB 38.800 38.800 37.535 1.265 RESID 92 (I): H 8.300 8.300 8.440 -0.140 RESID 93 (K): N 116.400 116.400 118.867 -2.467 RESID 93 (K): HA 4.110 4.110 3.904 0.206 RESID 93 (K): C 177.500 177.500 177.877 -0.377 RESID 93 (K): CA 58.800 58.800 58.740 0.060 RESID 93 (K): CB 30.800 30.800 31.897 -1.097 RESID 93 (K): H 8.560 8.560 7.736 0.824 RESID 94 (H): N 115.700 115.700 115.838 -0.138 RESID 94 (H): HA 4.780 4.780 4.717 0.063 RESID 94 (H): C 178.400 178.400 177.035 1.365 RESID 94 (H): CA 57.800 57.800 58.072 -0.272 RESID 94 (H): CB 33.600 33.600 31.869 1.732 RESID 94 (H): H 7.880 7.880 7.737 0.143 RESID 95 (V): N 108.600 108.600 116.751 -8.151 RESID 95 (V): HA 4.800 4.800 4.316 0.484 RESID 95 (V): C 177.100 177.100 177.482 -0.382 RESID 95 (V): CA 61.100 61.100 62.894 -1.794 RESID 95 (V): CB 32.800 32.800 31.114 1.686 RESID 95 (V): H 8.160 8.160 7.503 0.657 RESID 96 (V): N 125.000 125.000 122.194 2.806 RESID 96 (V): HA 3.990 3.990 3.852 0.138 RESID 96 (V): C 177.500 177.500 176.399 1.101 RESID 96 (V): CA 65.800 65.800 65.703 0.097 RESID 96 (V): CB 32.200 32.200 32.039 0.161 RESID 96 (V): H 7.440 7.440 7.599 -0.159 RESID 97 (L): N 116.800 116.800 113.739 3.061 RESID 97 (L): HA 4.530 4.530 4.604 -0.074 RESID 97 (L): C 177.300 177.300 177.264 0.036 RESID 97 (L): CA 54.600 54.600 54.038 0.562 RESID 97 (L): CB 42.000 42.000 41.378 0.622 RESID 97 (L): H 8.590 8.590 7.941 0.649 RESID 98 (Y): N 119.500 119.500 123.602 -4.102 RESID 98 (Y): HA 3.860 3.860 4.271 -0.411 RESID 98 (Y): C 172.100 172.100 174.366 -2.266 RESID 98 (Y): CA 64.900 64.900 63.957 0.943 RESID 98 (Y): CB 36.900 36.900 35.991 0.909 RESID 98 (Y): H 8.180 8.180 7.623 0.557 RESID 99 (P): HA 4.000 4.000 4.160 -0.160 RESID 99 (P): C 176.800 176.800 176.942 -0.142 RESID 99 (P): CA 67.400 67.400 65.002 2.397 RESID 99 (P): CB 31.100 31.100 31.366 -0.266 RESID 100 (L): N 114.900 114.900 116.989 -2.089 RESID 100 (L): HA 3.930 3.930 4.199 -0.269 RESID 100 (L): C 179.800 179.800 178.366 1.434 RESID 100 (L): CA 58.000 58.000 56.908 1.092 RESID 100 (L): CB 42.200 42.200 41.919 0.281 RESID 100 (L): H 6.990 6.990 7.114 -0.124 RESID 101 (V): N 120.400 120.400 118.136 2.264 RESID 101 (V): HA 3.420 3.420 3.639 -0.219 RESID 101 (V): C 178.200 178.200 176.867 1.333 RESID 101 (V): CA 65.800 65.800 65.332 0.468 RESID 101 (V): CB 31.900 31.900 31.636 0.264 RESID 101 (V): H 7.650 7.650 7.617 0.033 RESID 102 (A): N 123.400 123.400 122.878 0.522 RESID 102 (A): HA 3.690 3.690 3.723 -0.033 RESID 102 (A): C 179.600 179.600 178.487 1.113 RESID 102 (A): CA 55.000 55.000 54.841 0.159 RESID 102 (A): CB 18.100 18.100 18.068 0.032 RESID 102 (A): H 9.090 9.090 7.772 1.318 RESID 103 (K): N 117.600 117.600 115.982 1.618 RESID 103 (K): HA 3.460 3.460 4.221 -0.761 RESID 103 (K): C 178.300 178.300 176.094 2.206 RESID 103 (K): CA 60.700 60.700 56.944 3.756 RESID 103 (K): CB 32.200 32.200 31.049 1.151 RESID 103 (K): H 7.570 7.570 8.326 -0.756 RESID 104 (S): N 113.800 113.800 113.588 0.212 RESID 104 (S): HA 4.350 4.350 4.566 -0.216 RESID 104 (S): C 176.600 176.600 175.175 1.425 RESID 104 (S): CA 61.500 61.500 58.875 2.625 RESID 104 (S): CB 63.000 63.000 64.707 -1.707 RESID 104 (S): H 7.170 7.170 7.769 -0.599 RESID 105 (L): N 121.800 121.800 121.430 0.370 RESID 105 (L): HA 4.200 4.200 4.034 0.166 RESID 105 (L): C 179.700 179.700 177.503 2.197 RESID 105 (L): CA 57.400 57.400 57.545 -0.145 RESID 105 (L): CB 41.200 41.200 41.685 -0.485 RESID 105 (L): H 8.010 8.010 8.245 -0.235 RESID 106 (R): N 118.200 118.200 118.834 -0.634 RESID 106 (R): HA 4.090 4.090 4.267 -0.177 RESID 106 (R): C 177.500 177.500 176.653 0.847 RESID 106 (R): CA 58.800 58.800 57.934 0.867 RESID 106 (R): CB 31.100 31.100 30.118 0.982 RESID 106 (R): H 8.140 8.140 7.681 0.459 RESID 107 (N): N 117.900 117.900 116.257 1.643 RESID 107 (N): HA 4.690 4.690 4.699 -0.009 RESID 107 (N): C 176.200 176.200 177.672 -1.472 RESID 107 (N): CA 54.200 54.200 55.533 -1.333 RESID 107 (N): CB 38.400 38.400 38.838 -0.438 RESID 107 (N): H 7.780 7.780 8.264 -0.484 RESID 108 (I): N 120.800 120.800 121.613 -0.813 RESID 108 (I): HA 4.100 4.100 3.818 0.282 RESID 108 (I): C 176.800 176.800 177.908 -1.108 RESID 108 (I): CA 62.700 62.700 62.794 -0.094 RESID 108 (I): CB 38.500 38.500 36.452 2.048 RESID 108 (I): H 8.040 8.040 7.837 0.203 RESID 109 (A): N 125.800 125.800 120.314 5.486 RESID 109 (A): HA 4.370 4.370 4.123 0.247 RESID 109 (A): C 177.900 177.900 179.217 -1.317 RESID 109 (A): CA 53.100 53.100 53.596 -0.496 RESID 109 (A): CB 19.200 19.200 17.671 1.529 RESID 109 (A): H 8.110 8.110 7.560 0.550 RESID 110 (V): N 116.500 116.500 118.874 -2.374 RESID 110 (V): HA 4.240 4.240 3.765 0.475 RESID 110 (V): C 176.700 176.700 176.526 0.174 RESID 110 (V): CA 62.300 62.300 64.082 -1.782 RESID 110 (V): CB 32.500 32.500 32.299 0.201 RESID 110 (V): H 7.900 7.900 7.295 0.605 RESID 111 (G): N 111.700 111.700 104.927 6.773 RESID 111 (G): C 174.000 174.000 173.121 0.879 RESID 111 (G): CA 45.500 45.500 44.971 0.529 RESID 111 (G): H 8.300 8.300 7.525 0.775 RESID 112 (K): N 120.400 120.400 119.825 0.575 RESID 112 (K): HA 4.350 4.350 3.980 0.370 RESID 112 (K): C 176.000 176.000 175.954 0.046 RESID 112 (K): CA 55.800 55.800 57.157 -1.357 RESID 112 (K): CB 33.500 33.500 32.151 1.349 RESID 112 (K): H 8.140 8.140 7.722 0.418 RESID 113 (D): N 123.200 123.200 118.767 4.433 RESID 113 (D): HA 4.840 4.840 4.377 0.463 RESID 113 (D): C 175.500 175.500 176.320 -0.820 RESID 113 (D): CA 52.300 52.300 54.952 -2.652 RESID 113 (D): CB 41.600 41.600 40.991 0.609 RESID 113 (D): H 8.490 8.490 8.295 0.195 RESID 114 (P): HA 4.410 4.410 4.315 0.095 RESID 114 (P): C 177.400 177.400 177.678 -0.278 RESID 114 (P): CA 64.000 64.000 64.933 -0.933 RESID 114 (P): CB 32.200 32.200 32.129 0.071 RESID 115 (L): N 119.800 119.800 118.337 1.463 RESID 115 (L): HA 4.290 4.290 4.247 0.043 RESID 115 (L): C 177.700 177.700 177.343 0.357 RESID 115 (L): CA 55.000 55.000 55.097 -0.097 RESID 115 (L): CB 41.500 41.500 41.920 -0.420 RESID 115 (L): H 8.420 8.420 7.890 0.530 RESID 116 (E): N 121.000 121.000 119.514 1.486 RESID 116 (E): HA 4.120 4.120 4.147 -0.027 RESID 116 (E): C 177.400 177.400 176.739 0.661 RESID 116 (E): CA 57.700 57.700 57.005 0.695 RESID 116 (E): CB 30.000 30.000 29.671 0.329 RESID 116 (E): H 7.960 7.960 7.905 0.055 RESID 117 (G): N 110.400 110.400 113.518 -3.118 RESID 117 (G): C 174.500 174.500 173.982 0.518 RESID 117 (G): CA 45.600 45.600 45.524 0.076 RESID 117 (G): H 8.530 8.530 8.530 -0.000 RESID 118 (Q): N 119.200 119.200 119.311 -0.111 RESID 118 (Q): HA 4.350 4.350 4.310 0.040 RESID 118 (Q): CA 56.000 56.000 55.356 0.644 RESID 118 (Q): CB 29.500 29.500 29.350 0.150 RESID 118 (Q): H 8.110 8.110 7.988 0.122 RESID 120 (H): HA 4.490 4.490 4.709 -0.219 RESID 120 (H): CA 59.000 59.000 55.741 3.259 RESID 120 (H): CB 28.200 28.200 30.465 -2.265 RESID 121 (C): C 177.700 177.700 175.722 1.978 RESID 122 (C): N 120.900 120.900 121.901 -1.001 RESID 122 (C): HA 4.700 4.700 4.378 0.322 RESID 122 (C): CA 52.200 52.200 60.058 -7.858 RESID 122 (C): CB 42.600 42.600 25.998 16.602 RESID 122 (C): H 8.020 8.020 8.513 -0.493 RESID 123 (G): C 174.200 174.200 173.094 1.106 RESID 123 (G): CA 45.400 45.400 45.108 0.292 RESID 124 (V): N 119.700 119.700 119.869 -0.169 RESID 124 (V): HA 4.070 4.070 4.308 -0.238 RESID 124 (V): C 176.300 176.300 174.981 1.319 RESID 124 (V): CA 62.800 62.800 61.543 1.257 RESID 124 (V): CB 32.600 32.600 33.535 -0.935 RESID 124 (V): H 8.040 8.040 7.891 0.149 RESID 125 (A): N 126.900 126.900 128.983 -2.083 RESID 125 (A): HA 4.240 4.240 4.047 0.193 RESID 125 (A): C 177.800 177.800 176.658 1.142 RESID 125 (A): CA 53.000 53.000 52.549 0.451 RESID 125 (A): CB 19.000 19.000 19.135 -0.135 RESID 125 (A): H 8.420 8.420 8.640 -0.220 RESID 126 (Q): N 118.900 118.900 118.615 0.285 RESID 126 (Q): HA 4.270 4.270 3.903 0.367 RESID 126 (Q): CA 56.200 56.200 56.827 -0.627 RESID 126 (Q): CB 29.400 29.400 27.431 1.969 RESID 126 (Q): H 8.220 8.220 8.654 -0.434 RESID 128 (R): HA 4.290 4.290 4.441 -0.151 RESID 128 (R): C 176.300 176.300 175.655 0.645 RESID 128 (R): CA 56.500 56.500 55.347 1.153 RESID 128 (R): CB 31.100 31.100 31.751 -0.651 RESID 129 (E): N 121.400 121.400 121.391 0.009 RESID 129 (E): HA 4.200 4.200 3.967 0.233 RESID 129 (E): CA 56.900 56.900 57.622 -0.722 RESID 129 (E): CB 30.300 30.300 29.788 0.512 RESID 129 (E): H 8.450 8.450 8.588 -0.138 RESID 130 (H): HA 4.620 4.620 4.419 0.201 RESID 130 (H): CA 56.400 56.400 55.612 0.788 RESID 130 (H): CB 31.200 31.200 29.600 1.600 RESID 131 (S): HA 4.610 4.610 4.717 -0.107 RESID 131 (S): CA 58.300 58.300 58.148 0.152 RESID 131 (S): CB 61.900 61.900 63.905 -2.005 RESID 132 (S): HA 4.520 4.520 4.318 0.202 RESID 132 (S): C 175.400 175.400 174.205 1.195 RESID 132 (S): CA 58.200 58.200 59.902 -1.702 RESID 132 (S): CB 63.900 63.900 63.424 0.476 RESID 133 (L): N 126.800 126.800 122.062 4.738 RESID 133 (L): HA 4.350 4.350 4.373 -0.023 RESID 133 (L): C 178.000 178.000 176.675 1.325 RESID 133 (L): CA 55.600 55.600 54.709 0.891 RESID 133 (L): CB 42.500 42.500 42.412 0.088 RESID 133 (L): H 9.620 9.620 7.925 1.695 RESID 134 (G): N 108.200 108.200 110.711 -2.511 RESID 134 (G): C 173.200 173.200 173.753 -0.553 RESID 134 (G): CA 45.200 45.200 44.732 0.468 RESID 134 (G): H 8.670 8.670 7.950 0.720 RESID 135 (H): N 117.400 117.400 120.915 -3.515 RESID 135 (H): HA 4.800 4.800 4.830 -0.030 RESID 135 (H): CA 54.800 54.800 55.695 -0.895 RESID 135 (H): CB 33.400 33.400 31.429 1.971 RESID 135 (H): H 7.460 7.460 7.921 -0.461 RESID 136 (A): HA 4.220 4.220 4.487 -0.267 RESID 136 (A): C 179.700 179.700 177.821 1.879 RESID 136 (A): CA 55.600 55.600 52.581 3.019 RESID 136 (A): CB 18.500 18.500 19.764 -1.264 RESID 137 (D): N 117.900 117.900 119.012 -1.112 RESID 137 (D): HA 4.380 4.380 4.610 -0.230 RESID 137 (D): C 179.100 179.100 177.671 1.429 RESID 137 (D): CA 56.000 56.000 56.974 -0.974 RESID 137 (D): CB 38.000 38.000 41.378 -3.378 RESID 137 (D): H 9.040 9.040 8.672 0.368 RESID 138 (L): N 123.000 123.000 115.521 7.479 RESID 138 (L): HA 4.200 4.200 4.459 -0.259 RESID 138 (L): C 178.800 178.800 178.141 0.659 RESID 138 (L): CA 57.000 57.000 56.986 0.014 RESID 138 (L): CB 41.300 41.300 41.989 -0.689 RESID 138 (L): H 7.980 7.980 8.123 -0.143 RESID 139 (D): N 120.800 120.800 119.643 1.157 RESID 139 (D): HA 4.480 4.480 4.496 -0.016 RESID 139 (D): C 179.200 179.200 177.164 2.036 RESID 139 (D): CA 57.700 57.700 56.104 1.596 RESID 139 (D): CB 39.800 39.800 40.831 -1.031 RESID 139 (D): H 8.560 8.560 8.165 0.395 RESID 140 (A): N 122.100 122.100 120.973 1.127 RESID 140 (A): HA 4.190 4.190 4.121 0.069 RESID 140 (A): C 180.500 180.500 179.182 1.318 RESID 140 (A): CA 55.200 55.200 54.607 0.593 RESID 140 (A): CB 17.900 17.900 18.536 -0.636 RESID 140 (A): H 7.930 7.930 7.594 0.336 RESID 141 (L): N 119.100 119.100 116.672 2.428 RESID 141 (L): HA 4.180 4.180 4.299 -0.119 RESID 141 (L): C 178.400 178.400 178.450 -0.050 RESID 141 (L): CA 56.900 56.900 56.716 0.184 RESID 141 (L): CB 42.200 42.200 41.710 0.490 RESID 141 (L): H 7.390 7.390 7.519 -0.129 RESID 142 (Q): N 117.100 117.100 115.545 1.555 RESID 142 (Q): HA 4.110 4.110 4.037 0.073 RESID 142 (Q): C 177.900 177.900 177.871 0.029 RESID 142 (Q): CA 58.600 58.600 57.936 0.664 RESID 142 (Q): CB 28.800 28.800 28.829 -0.029 RESID 142 (Q): H 8.040 8.040 8.308 -0.268 RESID 143 (Q): N 115.000 115.000 116.445 -1.445 RESID 143 (Q): HA 4.150 4.150 4.322 -0.172 RESID 143 (Q): C 176.100 176.100 175.874 0.226 RESID 143 (Q): CA 57.200 57.200 56.438 0.762 RESID 143 (Q): CB 29.400 29.400 29.901 -0.502 RESID 143 (Q): H 7.480 7.480 8.243 -0.763 RESID 144 (N): N 116.000 116.000 116.902 -0.902 RESID 144 (N): HA 5.110 5.110 5.125 -0.015 RESID 144 (N): C 169.800 169.800 172.832 -3.032 RESID 144 (N): CA 51.100 51.100 50.908 0.192 RESID 144 (N): CB 39.700 39.700 40.234 -0.534 RESID 144 (N): H 7.690 7.690 8.049 -0.359 RESID 145 (P): HA 4.580 4.580 4.751 -0.171 RESID 145 (P): C 176.200 176.200 175.790 0.410 RESID 145 (P): CA 64.200 64.200 62.946 1.254 RESID 145 (P): CB 32.700 32.700 32.675 0.026 RESID 146 (Q): N 118.600 118.600 121.101 -2.501 RESID 146 (Q): HA 4.810 4.810 4.681 0.129 RESID 146 (Q): CA 53.000 53.000 52.494 0.506 RESID 146 (Q): CB 32.200 32.200 29.924 2.276 RESID 146 (Q): H 8.190 8.190 8.284 -0.094 RESID 147 (P): HA 4.410 4.410 4.508 -0.098 RESID 147 (P): C 176.200 176.200 175.733 0.467 RESID 147 (P): CA 63.700 63.700 62.948 0.752 RESID 147 (P): CB 32.300 32.300 32.468 -0.168 RESID 148 (L): N 118.100 118.100 123.326 -5.226 RESID 148 (L): HA 4.850 4.850 4.535 0.315 RESID 148 (L): C 175.000 175.000 176.793 -1.793 RESID 148 (L): CA 52.500 52.500 53.364 -0.864 RESID 148 (L): CB 46.900 46.900 44.144 2.756 RESID 148 (L): H 7.210 7.210 7.885 -0.675 RESID 149 (I): N 119.200 119.200 121.279 -2.079 RESID 149 (I): HA 4.860 4.860 4.348 0.512 RESID 149 (I): C 175.500 175.500 174.982 0.518 RESID 149 (I): CA 59.500 59.500 60.137 -0.637 RESID 149 (I): CB 40.300 40.300 37.131 3.169 RESID 149 (I): H 8.430 8.430 8.754 -0.324 RESID 150 (F): N 122.900 122.900 127.828 -4.928 RESID 150 (F): HA 5.790 5.790 4.881 0.909 RESID 150 (F): C 174.900 174.900 174.931 -0.031 RESID 150 (F): CA 56.100 56.100 54.383 1.716 RESID 150 (F): CB 40.700 40.700 37.930 2.770 RESID 150 (F): H 8.870 8.870 8.600 0.270 RESID 151 (H): N 130.500 130.500 125.730 4.770 RESID 151 (H): HA 5.060 5.060 4.620 0.440 RESID 151 (H): C 174.500 174.500 174.130 0.370 RESID 151 (H): CA 56.500 56.500 55.285 1.215 RESID 151 (H): CB 32.900 32.900 30.450 2.450 RESID 151 (H): H 10.150 10.150 8.639 1.511 RESID 152 (M): N 125.100 125.100 126.498 -1.398 RESID 152 (M): HA 5.430 5.430 5.198 0.232 RESID 152 (M): C 174.000 174.000 174.448 -0.448 RESID 152 (M): CA 53.600 53.600 54.417 -0.817 RESID 152 (M): CB 37.400 37.400 36.522 0.878 RESID 152 (M): H 9.170 9.170 8.039 1.131 RESID 153 (E): N 122.400 122.400 122.679 -0.279 RESID 153 (E): HA 5.060 5.060 4.805 0.255 RESID 153 (E): C 175.200 175.200 175.126 0.074 RESID 153 (E): CA 53.900 53.900 55.364 -1.464 RESID 153 (E): CB 31.600 31.600 32.656 -1.056 RESID 153 (E): H 9.000 9.000 8.769 0.231 RESID 154 (M): N 125.100 125.100 127.757 -2.657 RESID 154 (M): HA 4.810 4.810 4.506 0.304 RESID 154 (M): C 175.900 175.900 174.911 0.989 RESID 154 (M): CA 55.000 55.000 55.590 -0.590 RESID 154 (M): CB 30.300 30.300 33.143 -2.843 RESID 154 (M): H 8.810 8.810 8.653 0.157 RESID 155 (L): N 132.100 132.100 123.444 8.656 RESID 155 (L): HA 4.530 4.530 4.843 -0.313 RESID 155 (L): C 177.700 177.700 177.002 0.698 RESID 155 (L): CA 56.800 56.800 54.866 1.934 RESID 155 (L): CB 42.100 42.100 42.888 -0.788 RESID 155 (L): H 9.290 9.290 8.157 1.133 RESID 156 (K): N 116.500 116.500 120.019 -3.519 RESID 156 (K): HA 4.670 4.670 4.733 -0.063 RESID 156 (K): C 173.200 173.200 173.905 -0.705 RESID 156 (K): CA 56.000 56.000 55.091 0.909 RESID 156 (K): CB 36.300 36.300 37.052 -0.752 RESID 156 (K): H 7.920 7.920 7.763 0.157 RESID 157 (V): N 124.800 124.800 123.589 1.211 RESID 157 (V): HA 4.700 4.700 4.906 -0.206 RESID 157 (V): C 175.500 175.500 174.232 1.268 RESID 157 (V): CA 62.500 62.500 60.051 2.449 RESID 157 (V): CB 33.600 33.600 34.441 -0.841 RESID 157 (V): H 9.230 9.230 8.289 0.941 RESID 158 (E): N 126.300 126.300 127.940 -1.640 RESID 158 (E): HA 4.760 4.760 4.608 0.152 RESID 158 (E): C 175.000 175.000 174.931 0.069 RESID 158 (E): CA 54.600 54.600 54.777 -0.177 RESID 158 (E): CB 34.000 34.000 33.655 0.345 RESID 158 (E): H 9.050 9.050 8.760 0.290 RESID 159 (S): N 120.600 120.600 118.267 2.333 RESID 159 (S): HA 4.430 4.430 4.731 -0.301 RESID 159 (S): C 171.900 171.900 172.549 -0.649 RESID 159 (S): CA 58.400 58.400 55.926 2.474 RESID 159 (S): CB 61.900 61.900 63.536 -1.636 RESID 159 (S): H 8.840 8.840 8.586 0.254 RESID 160 (P): HA 4.290 4.290 4.475 -0.185 RESID 160 (P): C 177.400 177.400 176.907 0.493 RESID 160 (P): CA 64.200 64.200 63.827 0.373 RESID 160 (P): CB 31.700 31.700 30.873 0.827 RESID 161 (G): N 110.400 110.400 114.286 -3.886 RESID 161 (G): C 175.600 175.600 175.220 0.380 RESID 161 (G): CA 45.400 45.400 45.516 -0.116 RESID 161 (G): H 8.440 8.440 8.557 -0.117 RESID 162 (T): N 108.200 108.200 118.857 -10.657 RESID 162 (T): HA 4.470 4.470 4.478 -0.008 RESID 162 (T): C 173.400 173.400 175.218 -1.818 RESID 162 (T): CA 62.400 62.400 62.279 0.121 RESID 162 (T): CB 70.300 70.300 69.662 0.638 RESID 162 (T): H 7.600 7.600 7.979 -0.379 RESID 163 (Y): N 117.900 117.900 121.376 -3.476 RESID 163 (Y): HA 4.940 4.940 4.614 0.326 RESID 163 (Y): C 174.300 174.300 174.846 -0.546 RESID 163 (Y): CA 54.700 54.700 55.933 -1.233 RESID 163 (Y): CB 40.300 40.300 38.913 1.387 RESID 163 (Y): H 7.070 7.070 7.660 -0.590 RESID 164 (Q): N 121.900 121.900 119.586 2.314 RESID 164 (Q): HA 4.260 4.260 4.244 0.016 RESID 164 (Q): C 175.500 175.500 175.363 0.137 RESID 164 (Q): CA 55.700 55.700 55.491 0.209 RESID 164 (Q): CB 29.500 29.500 28.780 0.720 RESID 164 (Q): H 8.720 8.720 8.503 0.217 RESID 165 (Q): N 125.000 125.000 124.465 0.535 RESID 165 (Q): HA 4.390 4.390 3.963 0.427 RESID 165 (Q): C 174.600 174.600 175.245 -0.645 RESID 165 (Q): CA 55.900 55.900 56.140 -0.240 RESID 165 (Q): CB 30.200 30.200 29.463 0.737 RESID 165 (Q): H 8.640 8.640 8.395 0.245 N HA C CA CB H RESID 3 (D): ----- 0.096 -0.412 -0.205 -1.396 ----- RESID 4 (I): -1.868 -0.077 -0.738 -0.073 0.283 -0.004 RESID 5 (I): -0.003 0.155 1.674 0.308 -0.605 -0.041 RESID 6 (A): 3.896 0.036 0.679 0.205 0.161 0.225 RESID 7 (R): 1.556 -0.089 2.129 0.840 0.113 0.516 RESID 8 (L): 1.241 -0.160 0.198 1.224 -1.071 0.137 RESID 9 (R): 1.172 -0.156 2.577 1.098 0.201 0.469 RESID 10 (E): 3.737 -0.062 0.275 1.700 0.482 0.089 RESID 11 (D): -2.122 0.546 0.560 -1.129 1.165 0.014 RESID 12 (G): 0.507 ----- -0.626 2.238 ----- 0.405 RESID 13 (I): -0.439 0.824 0.108 -0.929 2.358 0.260 RESID 14 (Q): 5.635 -0.019 0.377 0.162 -2.574 1.247 RESID 15 (K): 8.196 1.834 0.460 0.568 1.430 0.552 RESID 16 (R): 1.889 0.078 0.904 -0.332 0.827 0.802 RESID 17 (V): 1.732 -0.494 0.047 3.460 -1.892 0.671 RESID 18 (I): 3.087 -0.009 -0.741 -1.462 -0.297 0.180 RESID 19 (Q): 1.546 0.021 -0.336 0.300 3.481 0.529 RESID 20 (E): 0.143 -0.040 1.114 0.402 0.360 0.012 RESID 21 (G): -3.688 ----- -2.221 -1.161 ----- 1.378 RESID 22 (R): -3.855 0.164 -0.001 -1.070 1.802 0.685 RESID 23 (G): -4.516 ----- 0.671 0.337 ----- 0.082 RESID 24 (E): -2.064 -0.118 1.411 -0.294 -0.162 0.037 RESID 25 (L): 0.934 -0.365 -0.646 1.460 0.626 0.357 RESID 26 (P): ----- -0.411 -3.080 0.154 -1.241 ----- RESID 27 (D): -0.776 -0.031 -0.307 -1.919 -1.086 0.106 RESID 28 (F): 3.824 -0.084 0.537 1.047 1.906 -0.392 RESID 29 (Q): 0.079 -0.162 1.794 1.110 -0.847 0.717 RESID 30 (D): 2.528 -0.226 0.091 1.054 -0.031 0.297 RESID 31 (G): -1.336 ----- 2.280 0.404 ----- 0.174 RESID 32 (T): 7.730 0.103 -0.709 4.090 -1.246 1.284 RESID 33 (K): -1.521 0.322 0.029 0.024 1.671 0.666 RESID 34 (A): 3.220 0.558 -0.840 -0.467 1.325 0.994 RESID 35 (T): -2.472 0.481 0.079 -0.508 0.329 0.547 RESID 36 (F): -0.815 0.351 0.288 -0.488 0.450 0.940 RESID 37 (H): 0.572 0.345 1.206 -0.371 0.848 -0.093 RESID 38 (Y): 1.233 0.991 0.741 -0.401 2.649 0.792 RESID 39 (R): -3.668 0.738 0.209 -0.444 1.485 0.879 RESID 40 (T): 4.192 0.341 -0.259 -0.122 1.029 0.980 RESID 41 (L): 5.729 0.037 1.627 0.726 -0.997 0.869 RESID 42 (H): -0.171 -0.298 -0.103 -0.647 0.758 -0.482 RESID 43 (S): -4.517 0.085 0.008 -2.963 -0.248 -0.152 RESID 44 (D): 3.831 -0.143 -0.415 -1.360 -0.732 -0.458 RESID 45 (D): -1.358 -0.039 0.461 -0.253 -0.761 -0.407 RESID 46 (E): 0.717 -0.208 0.245 0.882 -0.866 0.117 RESID 47 (G): 0.787 ----- 0.090 1.497 ----- -0.398 RESID 48 (T): 3.557 -0.369 0.815 2.752 -1.226 1.127 RESID 49 (V): -1.215 0.071 0.962 0.596 0.383 -0.052 RESID 50 (L): 1.971 -0.211 -1.074 0.999 1.400 0.891 RESID 51 (D): -6.071 0.240 0.646 0.840 3.791 -0.552 RESID 52 (D): 0.967 0.503 2.677 -0.094 -0.243 0.226 RESID 53 (S): 4.852 -0.116 1.451 2.564 -3.616 0.693 RESID 54 (R): 2.237 -0.207 1.689 1.979 0.660 0.755 RESID 55 (A): -0.014 -0.005 0.169 0.180 -0.272 -0.778 RESID 56 (R): -1.687 0.116 -0.060 1.479 0.214 -0.186 RESID 57 (G): -0.103 ----- -1.101 0.556 ----- 0.060 RESID 58 (K): -0.622 -0.014 -1.665 1.072 0.814 -0.285 RESID 59 (P): ----- -0.093 -0.828 0.391 -0.661 ----- RESID 60 (M): 0.262 -0.347 -1.353 -0.716 -1.385 -0.097 RESID 61 (E): 1.368 0.606 0.108 -1.651 0.878 -0.746 RESID 62 (L): -2.915 0.169 -0.405 1.071 2.434 0.554 RESID 63 (I): 1.097 0.338 0.294 0.191 -1.510 0.439 RESID 64 (I): 2.573 -0.408 1.613 0.623 -1.172 0.471 RESID 65 (G): 0.779 ----- 1.875 -0.719 ----- 0.068 RESID 66 (K): 0.405 0.138 0.162 -1.799 -1.956 -0.107 RESID 67 (K): -0.460 -0.434 0.303 -0.427 -4.029 0.909 RESID 68 (F): 0.809 -0.117 1.662 1.257 -0.025 0.153 RESID 69 (K): -1.421 -0.596 -2.134 1.208 -0.223 -0.998 RESID 70 (L): -6.978 0.031 ----- -1.610 -0.138 -2.180 RESID 71 (P): ----- -0.349 1.051 1.207 0.023 ----- RESID 72 (V): -3.220 0.133 -0.637 -2.079 -1.130 0.606 RESID 73 (W): 0.333 -0.217 -1.020 -0.826 -0.052 -0.239 RESID 74 (E): 0.180 -0.471 -2.064 1.448 -0.109 -1.081 RESID 75 (T): -2.053 -0.367 ----- -0.364 -0.049 -0.055 RESID 76 (I): -8.632 ----- ----- ----- ----- -0.158 RESID 77 (V): 7.857 -0.539 -1.030 2.141 -0.429 0.087 RESID 78 (C): -8.620 -1.264 -2.315 -1.020 -0.535 -1.270 RESID 79 (T): -8.909 0.163 2.067 -0.824 2.693 -0.801 RESID 80 (M): 2.437 -0.353 -0.826 2.367 -0.096 0.358 RESID 81 (R): -5.371 -0.281 1.759 0.971 1.608 -0.802 RESID 82 (E): -1.275 -0.672 -0.391 1.901 0.805 -0.246 RESID 83 (G): -0.740 ----- 0.060 0.415 ----- -0.281 RESID 84 (E): 2.138 -0.866 0.653 1.360 1.264 -0.088 RESID 85 (I): -1.104 0.496 1.648 0.207 -0.108 0.432 RESID 86 (A): -1.144 0.038 -1.199 -0.017 1.527 0.663 RESID 87 (Q): -5.585 0.667 0.251 -0.374 1.211 0.774 RESID 88 (F): 2.520 0.389 0.908 -1.233 0.481 1.250 RESID 89 (L): 11.267 -0.421 0.044 1.181 -0.616 0.566 RESID 90 (C): 8.142 0.419 -0.873 1.100 -0.719 1.162 RESID 91 (D): -3.615 -0.122 -2.010 -0.564 0.123 -0.425 RESID 92 (I): -2.550 -0.251 0.901 2.045 1.265 -0.140 RESID 93 (K): -2.467 0.206 -0.377 0.060 -1.097 0.824 RESID 94 (H): -0.138 0.063 1.365 -0.272 1.732 0.143 RESID 95 (V): -8.151 0.484 -0.382 -1.794 1.686 0.657 RESID 96 (V): 2.806 0.138 1.101 0.097 0.161 -0.159 RESID 97 (L): 3.061 -0.074 0.036 0.562 0.622 0.649 RESID 98 (Y): -4.102 -0.411 -2.266 0.943 0.909 0.557 RESID 99 (P): ----- -0.160 -0.142 2.397 -0.266 ----- RESID 100 (L): -2.089 -0.269 1.434 1.092 0.281 -0.124 RESID 101 (V): 2.264 -0.219 1.333 0.468 0.264 0.033 RESID 102 (A): 0.522 -0.033 1.113 0.159 0.032 1.318 RESID 103 (K): 1.618 -0.761 2.206 3.756 1.151 -0.756 RESID 104 (S): 0.212 -0.216 1.425 2.625 -1.707 -0.599 RESID 105 (L): 0.370 0.166 2.197 -0.145 -0.485 -0.235 RESID 106 (R): -0.634 -0.177 0.847 0.867 0.982 0.459 RESID 107 (N): 1.643 -0.009 -1.472 -1.333 -0.438 -0.484 RESID 108 (I): -0.813 0.282 -1.108 -0.094 2.048 0.203 RESID 109 (A): 5.486 0.247 -1.317 -0.496 1.529 0.550 RESID 110 (V): -2.374 0.475 0.174 -1.782 0.201 0.605 RESID 111 (G): 6.773 ----- 0.879 0.529 ----- 0.775 RESID 112 (K): 0.575 0.370 0.046 -1.357 1.349 0.418 RESID 113 (D): 4.433 0.463 -0.820 -2.652 0.609 0.195 RESID 114 (P): ----- 0.095 -0.278 -0.933 0.071 ----- RESID 115 (L): 1.463 0.043 0.357 -0.097 -0.420 0.530 RESID 116 (E): 1.486 -0.027 0.661 0.695 0.329 0.055 RESID 117 (G): -3.118 ----- 0.518 0.076 ----- -0.000 RESID 118 (Q): -0.111 0.040 ----- 0.644 0.150 0.122 RESID 120 (H): ----- -0.219 ----- 3.259 -2.265 ----- RESID 121 (C): ----- ----- 1.978 ----- ----- ----- RESID 122 (C): -1.001 0.322 ----- -7.858 16.602 -0.493 RESID 123 (G): ----- ----- 1.106 0.292 ----- ----- RESID 124 (V): -0.169 -0.238 1.319 1.257 -0.935 0.149 RESID 125 (A): -2.083 0.193 1.142 0.451 -0.135 -0.220 RESID 126 (Q): 0.285 0.367 ----- -0.627 1.969 -0.434 RESID 128 (R): ----- -0.151 0.645 1.153 -0.651 ----- RESID 129 (E): 0.009 0.233 ----- -0.722 0.512 -0.138 RESID 130 (H): ----- 0.201 ----- 0.788 1.600 ----- RESID 131 (S): ----- -0.107 ----- 0.152 -2.005 ----- RESID 132 (S): ----- 0.202 1.195 -1.702 0.476 ----- RESID 133 (L): 4.738 -0.023 1.325 0.891 0.088 1.695 RESID 134 (G): -2.511 ----- -0.553 0.468 ----- 0.720 RESID 135 (H): -3.515 -0.030 ----- -0.895 1.971 -0.461 RESID 136 (A): ----- -0.267 1.879 3.019 -1.264 ----- RESID 137 (D): -1.112 -0.230 1.429 -0.974 -3.378 0.368 RESID 138 (L): 7.479 -0.259 0.659 0.014 -0.689 -0.143 RESID 139 (D): 1.157 -0.016 2.036 1.596 -1.031 0.395 RESID 140 (A): 1.127 0.069 1.318 0.593 -0.636 0.336 RESID 141 (L): 2.428 -0.119 -0.050 0.184 0.490 -0.129 RESID 142 (Q): 1.555 0.073 0.029 0.664 -0.029 -0.268 RESID 143 (Q): -1.445 -0.172 0.226 0.762 -0.502 -0.763 RESID 144 (N): -0.902 -0.015 -3.032 0.192 -0.534 -0.359 RESID 145 (P): ----- -0.171 0.410 1.254 0.026 ----- RESID 146 (Q): -2.501 0.129 ----- 0.506 2.276 -0.094 RESID 147 (P): ----- -0.098 0.467 0.752 -0.168 ----- RESID 148 (L): -5.226 0.315 -1.793 -0.864 2.756 -0.675 RESID 149 (I): -2.079 0.512 0.518 -0.637 3.169 -0.324 RESID 150 (F): -4.928 0.909 -0.031 1.716 2.770 0.270 RESID 151 (H): 4.770 0.440 0.370 1.215 2.450 1.511 RESID 152 (M): -1.398 0.232 -0.448 -0.817 0.878 1.131 RESID 153 (E): -0.279 0.255 0.074 -1.464 -1.056 0.231 RESID 154 (M): -2.657 0.304 0.989 -0.590 -2.843 0.157 RESID 155 (L): 8.656 -0.313 0.698 1.934 -0.788 1.133 RESID 156 (K): -3.519 -0.063 -0.705 0.909 -0.752 0.157 RESID 157 (V): 1.211 -0.206 1.268 2.449 -0.841 0.941 RESID 158 (E): -1.640 0.152 0.069 -0.177 0.345 0.290 RESID 159 (S): 2.333 -0.301 -0.649 2.474 -1.636 0.254 RESID 160 (P): ----- -0.185 0.493 0.373 0.827 ----- RESID 161 (G): -3.886 ----- 0.380 -0.116 ----- -0.117 RESID 162 (T): -10.657 -0.008 -1.818 0.121 0.638 -0.379 RESID 163 (Y): -3.476 0.326 -0.546 -1.233 1.387 -0.590 RESID 164 (Q): 2.314 0.016 0.137 0.209 0.720 0.217 RESID 165 (Q): 0.535 0.427 -0.645 -0.240 0.737 0.245 DATA CS_STAT_INFO N RMS: 3.605 ppm Count: 144 Average Difference: -0.058 +/- 3.617 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 173 Average Difference: -0.054 +/- 0.378 ppm DATA CS_STAT_INFO C RMS: 1.156 ppm Count: 149 Average Difference: -0.226 +/- 1.138 ppm DATA CS_STAT_INFO CA RMS: 1.420 ppm Count: 160 Average Difference: -0.272 +/- 1.398 ppm DATA CS_STAT_INFO CB RMS: 1.927 ppm Count: 147 Average Difference: -0.288 +/- 1.912 ppm DATA CS_STAT_INFO HN RMS: 0.627 ppm Count: 144 Average Difference: -0.185 +/- 0.601 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 3.970 3.970 4.636 -0.666 RESID 2 (A): CA 51.900 51.900 51.642 0.258 RESID 2 (A): CB 20.300 20.300 21.222 -0.922 RESID 3 (D): HA 4.730 4.730 4.764 -0.034 RESID 3 (D): C 176.300 176.300 176.357 -0.057 RESID 3 (D): CA 53.600 53.600 54.138 -0.538 RESID 3 (D): CB 41.500 41.500 41.353 0.147 RESID 4 (I): N 123.600 123.600 123.042 0.558 RESID 4 (I): HA 3.840 3.840 3.938 -0.098 RESID 4 (I): C 176.900 176.900 177.524 -0.624 RESID 4 (I): CA 63.800 63.800 63.101 0.699 RESID 4 (I): CB 38.500 38.500 37.866 0.634 RESID 4 (I): H 8.430 8.430 8.550 -0.120 RESID 5 (I): N 120.000 120.000 120.880 -0.880 RESID 5 (I): HA 3.740 3.740 3.637 0.103 RESID 5 (I): C 179.400 179.400 177.840 1.560 RESID 5 (I): CA 64.200 64.200 63.696 0.504 RESID 5 (I): CB 35.800 35.800 36.190 -0.390 RESID 5 (I): H 7.840 7.840 8.069 -0.229 RESID 6 (A): N 124.500 124.500 120.851 3.649 RESID 6 (A): HA 4.100 4.100 4.133 -0.033 RESID 6 (A): C 180.000 180.000 179.393 0.607 RESID 6 (A): CA 55.100 55.100 55.123 -0.023 RESID 6 (A): CB 18.500 18.500 17.922 0.578 RESID 6 (A): H 8.040 8.040 8.367 -0.327 RESID 7 (R): N 119.200 119.200 117.060 2.140 RESID 7 (R): HA 4.090 4.090 4.202 -0.112 RESID 7 (R): C 179.800 179.800 177.602 2.198 RESID 7 (R): CA 59.200 59.200 58.168 1.032 RESID 7 (R): CB 30.000 30.000 29.851 0.149 RESID 7 (R): H 8.080 8.080 7.353 0.727 RESID 8 (L): N 120.100 120.100 118.865 1.235 RESID 8 (L): HA 4.100 4.100 4.291 -0.191 RESID 8 (L): C 179.400 179.400 179.187 0.213 RESID 8 (L): CA 58.100 58.100 56.636 1.464 RESID 8 (L): CB 41.000 41.000 42.179 -1.179 RESID 8 (L): H 8.220 8.220 8.108 0.112 RESID 9 (R): N 120.700 120.700 119.886 0.814 RESID 9 (R): HA 4.010 4.010 4.142 -0.132 RESID 9 (R): C 180.800 180.800 177.887 2.913 RESID 9 (R): CA 59.800 59.800 58.751 1.049 RESID 9 (R): CB 29.800 29.800 29.611 0.189 RESID 9 (R): H 8.010 8.010 7.942 0.068 RESID 10 (E): N 119.700 119.700 115.909 3.791 RESID 10 (E): HA 4.150 4.150 4.249 -0.099 RESID 10 (E): C 176.900 176.900 176.442 0.458 RESID 10 (E): CA 58.700 58.700 56.618 2.082 RESID 10 (E): CB 29.400 29.400 28.808 0.592 RESID 10 (E): H 7.970 7.970 8.084 -0.114 RESID 11 (D): N 117.800 117.800 119.994 -2.194 RESID 11 (D): HA 5.210 5.210 4.619 0.591 RESID 11 (D): C 177.000 177.000 176.523 0.477 RESID 11 (D): CA 53.300 53.300 54.795 -1.495 RESID 11 (D): CB 42.700 42.700 41.502 1.198 RESID 11 (D): H 7.630 7.630 7.594 0.036 RESID 12 (G): N 107.600 107.600 107.045 0.555 RESID 12 (G): C 173.800 173.800 174.266 -0.466 RESID 12 (G): CA 47.600 47.600 45.217 2.383 RESID 12 (G): H 8.010 8.010 7.615 0.395 RESID 13 (I): N 120.200 120.200 120.463 -0.263 RESID 13 (I): HA 4.880 4.880 4.040 0.840 RESID 13 (I): C 175.000 175.000 173.989 1.011 RESID 13 (I): CA 60.400 60.400 61.125 -0.725 RESID 13 (I): CB 40.900 40.900 38.596 2.304 RESID 13 (I): H 8.000 8.000 7.669 0.331 RESID 14 (Q): N 126.100 126.100 123.049 3.051 RESID 14 (Q): HA 4.570 4.570 4.553 0.017 RESID 14 (Q): C 174.900 174.900 173.722 1.178 RESID 14 (Q): CA 54.100 54.100 54.514 -0.414 RESID 14 (Q): CB 29.700 29.700 31.855 -2.155 RESID 14 (Q): H 9.130 9.130 8.012 1.118 RESID 15 (K): N 127.900 127.900 125.012 2.888 RESID 15 (K): HA 4.690 4.690 3.134 1.556 RESID 15 (K): C 174.600 174.600 175.192 -0.592 RESID 15 (K): CA 55.500 55.500 54.525 0.975 RESID 15 (K): CB 34.900 34.900 33.156 1.744 RESID 15 (K): H 8.670 8.670 8.129 0.541 RESID 16 (R): N 128.000 128.000 123.815 4.185 RESID 16 (R): HA 4.470 4.470 4.355 0.115 RESID 16 (R): C 174.900 174.900 174.064 0.836 RESID 16 (R): CA 55.000 55.000 55.538 -0.537 RESID 16 (R): CB 33.300 33.300 32.837 0.463 RESID 16 (R): H 8.800 8.800 8.231 0.569 RESID 17 (V): N 127.300 127.300 125.315 1.985 RESID 17 (V): HA 3.640 3.640 4.068 -0.428 RESID 17 (V): C 175.400 175.400 175.702 -0.302 RESID 17 (V): CA 64.700 64.700 62.115 2.585 RESID 17 (V): CB 31.600 31.600 33.539 -1.939 RESID 17 (V): H 9.080 9.080 8.408 0.672 RESID 18 (I): N 131.000 131.000 128.193 2.807 RESID 18 (I): HA 3.990 3.990 3.996 -0.006 RESID 18 (I): C 175.800 175.800 176.450 -0.650 RESID 18 (I): CA 61.900 61.900 63.416 -1.516 RESID 18 (I): CB 38.300 38.300 38.447 -0.147 RESID 18 (I): H 8.860 8.860 8.683 0.177 RESID 19 (Q): N 120.600 120.600 118.781 1.819 RESID 19 (Q): HA 4.570 4.570 4.567 0.003 RESID 19 (Q): C 174.200 174.200 174.478 -0.278 RESID 19 (Q): CA 54.700 54.700 54.431 0.269 RESID 19 (Q): CB 33.400 33.400 30.346 3.054 RESID 19 (Q): H 8.260 8.260 7.728 0.532 RESID 20 (E): N 126.600 126.600 125.580 1.020 RESID 20 (E): HA 4.150 4.150 4.169 -0.019 RESID 20 (E): C 177.800 177.800 176.405 1.395 RESID 20 (E): CA 57.100 57.100 56.800 0.300 RESID 20 (E): CB 30.100 30.100 29.790 0.310 RESID 20 (E): H 8.880 8.880 8.891 -0.011 RESID 21 (G): N 109.100 109.100 113.658 -4.558 RESID 21 (G): C 171.600 171.600 173.330 -1.730 RESID 21 (G): CA 43.600 43.600 44.941 -1.341 RESID 21 (G): H 9.540 9.540 8.381 1.159 RESID 22 (R): N 117.200 117.200 118.649 -1.449 RESID 22 (R): HA 4.690 4.690 4.411 0.279 RESID 22 (R): C 176.200 176.200 175.049 1.151 RESID 22 (R): CA 54.400 54.400 55.207 -0.807 RESID 22 (R): CB 33.200 33.200 32.435 0.765 RESID 22 (R): H 8.500 8.500 7.856 0.644 RESID 23 (G): N 108.200 108.200 105.465 2.735 RESID 23 (G): C 174.100 174.100 173.306 0.794 RESID 23 (G): CA 45.100 45.100 45.119 -0.019 RESID 23 (G): H 8.600 8.600 8.509 0.091 RESID 24 (E): N 120.000 120.000 116.632 3.368 RESID 24 (E): HA 4.420 4.420 4.009 0.411 RESID 24 (E): C 177.000 177.000 175.172 1.828 RESID 24 (E): CA 54.800 54.800 56.150 -1.350 RESID 24 (E): CB 30.900 30.900 29.795 1.105 RESID 24 (E): H 8.510 8.510 8.047 0.463 RESID 25 (L): N 126.400 126.400 125.856 0.544 RESID 25 (L): HA 4.300 4.300 4.603 -0.303 RESID 25 (L): C 175.000 175.000 176.209 -1.209 RESID 25 (L): CA 54.100 54.100 53.039 1.061 RESID 25 (L): CB 42.200 42.200 41.620 0.581 RESID 25 (L): H 8.830 8.830 8.539 0.291 RESID 26 (P): HA 4.210 4.210 4.624 -0.414 RESID 26 (P): C 173.800 173.800 176.105 -2.305 RESID 26 (P): CA 62.400 62.400 62.496 -0.096 RESID 26 (P): CB 31.300 31.300 32.373 -1.073 RESID 27 (D): N 118.700 118.700 118.056 0.644 RESID 27 (D): HA 4.520 4.520 4.481 0.039 RESID 27 (D): C 176.800 176.800 176.136 0.664 RESID 27 (D): CA 54.000 54.000 56.035 -2.035 RESID 27 (D): CB 40.300 40.300 40.729 -0.429 RESID 27 (D): H 8.240 8.240 8.259 -0.019 RESID 28 (F): N 119.300 119.300 116.416 2.884 RESID 28 (F): HA 4.010 4.010 4.120 -0.110 RESID 28 (F): C 174.800 174.800 174.412 0.388 RESID 28 (F): CA 60.100 60.100 59.034 1.066 RESID 28 (F): CB 38.300 38.300 36.629 1.671 RESID 28 (F): H 8.030 8.030 8.071 -0.041 RESID 29 (Q): N 117.700 117.700 117.953 -0.253 RESID 29 (Q): HA 4.420 4.420 4.648 -0.228 RESID 29 (Q): C 176.000 176.000 174.480 1.520 RESID 29 (Q): CA 55.000 55.000 54.140 0.860 RESID 29 (Q): CB 31.200 31.200 31.466 -0.266 RESID 29 (Q): H 8.220 8.220 7.547 0.673 RESID 30 (D): N 123.300 123.300 119.723 3.577 RESID 30 (D): HA 4.180 4.180 4.556 -0.376 RESID 30 (D): C 177.000 177.000 176.786 0.214 RESID 30 (D): CA 56.600 56.600 54.779 1.821 RESID 30 (D): CB 40.100 40.100 39.283 0.817 RESID 30 (D): H 8.850 8.850 8.444 0.406 RESID 31 (G): N 110.900 110.900 112.546 -1.646 RESID 31 (G): C 175.500 175.500 173.031 2.469 RESID 31 (G): CA 45.100 45.100 44.775 0.325 RESID 31 (G): H 8.950 8.950 8.771 0.179 RESID 32 (T): N 123.400 123.400 115.915 7.485 RESID 32 (T): HA 4.430 4.430 4.378 0.052 RESID 32 (T): C 172.100 172.100 172.849 -0.749 RESID 32 (T): CA 65.600 65.600 62.265 3.335 RESID 32 (T): CB 69.400 69.400 70.519 -1.119 RESID 32 (T): H 8.600 8.600 7.351 1.249 RESID 33 (K): N 127.800 127.800 129.388 -1.588 RESID 33 (K): HA 5.040 5.040 4.520 0.520 RESID 33 (K): C 175.000 175.000 174.951 0.049 RESID 33 (K): CA 55.000 55.000 54.523 0.477 RESID 33 (K): CB 34.600 34.600 32.687 1.913 RESID 33 (K): H 9.140 9.140 8.318 0.822 RESID 34 (A): N 134.600 134.600 131.617 2.983 RESID 34 (A): HA 5.330 5.330 4.767 0.563 RESID 34 (A): C 175.100 175.100 175.882 -0.782 RESID 34 (A): CA 50.500 50.500 50.857 -0.357 RESID 34 (A): CB 21.700 21.700 20.789 0.911 RESID 34 (A): H 9.570 9.570 8.526 1.044 RESID 35 (T): N 120.100 120.100 122.695 -2.595 RESID 35 (T): HA 5.370 5.370 4.966 0.404 RESID 35 (T): C 173.800 173.800 173.603 0.197 RESID 35 (T): CA 61.900 61.900 62.059 -0.159 RESID 35 (T): CB 69.700 69.700 69.426 0.274 RESID 35 (T): H 9.090 9.090 8.466 0.624 RESID 36 (F): N 122.200 122.200 123.396 -1.196 RESID 36 (F): HA 5.460 5.460 5.047 0.413 RESID 36 (F): C 173.200 173.200 172.935 0.265 RESID 36 (F): CA 55.500 55.500 55.879 -0.379 RESID 36 (F): CB 41.600 41.600 41.080 0.520 RESID 36 (F): H 8.810 8.810 7.965 0.845 RESID 37 (H): N 118.700 118.700 117.812 0.888 RESID 37 (H): HA 5.310 5.310 5.134 0.176 RESID 37 (H): C 175.600 175.600 175.178 0.422 RESID 37 (H): CA 55.300 55.300 56.320 -1.020 RESID 37 (H): CB 34.400 34.400 32.896 1.504 RESID 37 (H): H 8.740 8.740 8.821 -0.081 RESID 38 (Y): N 118.000 118.000 117.329 0.671 RESID 38 (Y): HA 6.240 6.240 5.268 0.972 RESID 38 (Y): C 174.000 174.000 173.803 0.197 RESID 38 (Y): CA 55.700 55.700 56.189 -0.489 RESID 38 (Y): CB 44.300 44.300 41.975 2.325 RESID 38 (Y): H 9.530 9.530 9.547 -0.017 RESID 39 (R): N 120.600 120.600 125.611 -5.011 RESID 39 (R): HA 5.360 5.360 4.631 0.729 RESID 39 (R): C 175.200 175.200 174.952 0.248 RESID 39 (R): CA 55.100 55.100 55.227 -0.127 RESID 39 (R): CB 34.700 34.700 33.381 1.319 RESID 39 (R): H 9.340 9.340 8.365 0.975 RESID 40 (T): N 123.200 123.200 118.997 4.203 RESID 40 (T): HA 5.480 5.480 4.908 0.572 RESID 40 (T): C 173.600 173.600 173.714 -0.114 RESID 40 (T): CA 61.300 61.300 60.633 0.667 RESID 40 (T): CB 70.100 70.100 68.814 1.286 RESID 40 (T): H 9.220 9.220 8.070 1.150 RESID 41 (L): N 128.300 128.300 122.230 6.070 RESID 41 (L): HA 5.280 5.280 5.159 0.121 RESID 41 (L): C 176.700 176.700 175.032 1.668 RESID 41 (L): CA 53.700 53.700 53.217 0.483 RESID 41 (L): CB 44.800 44.800 45.843 -1.042 RESID 41 (L): H 9.770 9.770 8.306 1.464 RESID 42 (H): N 118.700 118.700 118.918 -0.218 RESID 42 (H): HA 4.420 4.420 4.620 -0.200 RESID 42 (H): C 175.700 175.700 176.393 -0.693 RESID 42 (H): CA 57.600 57.600 58.456 -0.856 RESID 42 (H): CB 31.500 31.500 30.997 0.503 RESID 42 (H): H 8.230 8.230 8.745 -0.515 RESID 43 (S): N 115.100 115.100 121.559 -6.459 RESID 43 (S): HA 4.370 4.370 4.283 0.087 RESID 43 (S): C 174.800 174.800 175.396 -0.596 RESID 43 (S): CA 57.900 57.900 62.114 -4.214 RESID 43 (S): CB 63.300 63.300 63.659 -0.359 RESID 43 (S): H 8.740 8.740 9.017 -0.277 RESID 44 (D): N 120.800 120.800 117.467 3.333 RESID 44 (D): HA 4.610 4.610 4.813 -0.203 RESID 44 (D): C 176.200 176.200 176.602 -0.402 RESID 44 (D): CA 53.100 53.100 54.577 -1.477 RESID 44 (D): CB 40.900 40.900 40.982 -0.082 RESID 44 (D): H 8.020 8.020 8.643 -0.623 RESID 45 (D): N 118.700 118.700 120.708 -2.008 RESID 45 (D): HA 4.360 4.360 4.434 -0.074 RESID 45 (D): C 177.400 177.400 177.111 0.289 RESID 45 (D): CA 56.300 56.300 56.659 -0.359 RESID 45 (D): CB 40.500 40.500 40.916 -0.416 RESID 45 (D): H 8.140 8.140 8.741 -0.601 RESID 46 (E): N 118.700 118.700 118.333 0.367 RESID 46 (E): HA 4.120 4.120 4.378 -0.258 RESID 46 (E): C 177.300 177.300 177.400 -0.100 RESID 46 (E): CA 57.800 57.800 56.672 1.128 RESID 46 (E): CB 29.700 29.700 30.047 -0.347 RESID 46 (E): H 8.290 8.290 8.272 0.018 RESID 47 (G): N 109.200 109.200 107.840 1.360 RESID 47 (G): C 174.700 174.700 174.564 0.136 RESID 47 (G): CA 46.800 46.800 45.670 1.130 RESID 47 (G): H 8.000 8.000 8.490 -0.490 RESID 48 (T): N 117.500 117.500 114.342 3.158 RESID 48 (T): HA 3.940 3.940 4.423 -0.483 RESID 48 (T): C 174.500 174.500 173.895 0.605 RESID 48 (T): CA 64.200 64.200 61.482 2.718 RESID 48 (T): CB 68.800 68.800 70.589 -1.789 RESID 48 (T): H 8.730 8.730 7.760 0.970 RESID 49 (V): N 127.100 127.100 127.946 -0.846 RESID 49 (V): HA 4.180 4.180 4.085 0.095 RESID 49 (V): C 176.800 176.800 176.088 0.712 RESID 49 (V): CA 63.000 63.000 62.010 0.990 RESID 49 (V): CB 32.700 32.700 32.331 0.369 RESID 49 (V): H 8.560 8.560 8.578 -0.018 RESID 50 (L): N 129.000 129.000 126.852 2.148 RESID 50 (L): HA 4.390 4.390 4.620 -0.230 RESID 50 (L): C 175.700 175.700 176.603 -0.903 RESID 50 (L): CA 57.000 57.000 55.975 1.025 RESID 50 (L): CB 44.200 44.200 42.940 1.260 RESID 50 (L): H 9.270 9.270 8.407 0.863 RESID 51 (D): N 113.700 113.700 119.715 -6.015 RESID 51 (D): HA 5.090 5.090 4.825 0.265 RESID 51 (D): C 174.300 174.300 173.593 0.707 RESID 51 (D): CA 54.500 54.500 53.715 0.785 RESID 51 (D): CB 48.400 48.400 44.577 3.823 RESID 51 (D): H 7.360 7.360 7.876 -0.516 RESID 52 (D): N 120.000 120.000 119.235 0.765 RESID 52 (D): HA 5.160 5.160 4.651 0.509 RESID 52 (D): C 177.000 177.000 174.631 2.369 RESID 52 (D): CA 53.300 53.300 52.860 0.440 RESID 52 (D): CB 43.400 43.400 44.140 -0.740 RESID 52 (D): H 8.330 8.330 8.132 0.198 RESID 53 (S): N 123.900 123.900 117.398 6.502 RESID 53 (S): HA 4.430 4.430 4.575 -0.145 RESID 53 (S): C 177.300 177.300 175.963 1.337 RESID 53 (S): CA 62.700 62.700 59.512 3.188 RESID 53 (S): CB 61.200 61.200 65.878 -4.678 RESID 53 (S): H 8.930 8.930 8.483 0.447 RESID 54 (R): N 123.800 123.800 122.499 1.301 RESID 54 (R): HA 3.550 3.550 3.705 -0.155 RESID 54 (R): C 179.500 179.500 177.796 1.704 RESID 54 (R): CA 59.700 59.700 57.849 1.851 RESID 54 (R): CB 29.100 29.100 28.240 0.860 RESID 54 (R): H 8.430 8.430 7.819 0.611 RESID 55 (A): N 121.900 121.900 121.967 -0.067 RESID 55 (A): HA 4.100 4.100 4.114 -0.014 RESID 55 (A): C 179.100 179.100 178.899 0.201 RESID 55 (A): CA 54.400 54.400 54.130 0.270 RESID 55 (A): CB 18.000 18.000 18.153 -0.153 RESID 55 (A): H 7.460 7.460 8.214 -0.754 RESID 56 (R): N 115.000 115.000 117.684 -2.684 RESID 56 (R): HA 4.430 4.430 4.260 0.170 RESID 56 (R): C 177.300 177.300 177.339 -0.039 RESID 56 (R): CA 56.700 56.700 55.704 0.996 RESID 56 (R): CB 30.900 30.900 30.234 0.666 RESID 56 (R): H 7.490 7.490 7.648 -0.158 RESID 57 (G): N 106.700 106.700 108.067 -1.367 RESID 57 (G): C 173.600 173.600 173.828 -0.228 RESID 57 (G): CA 46.000 46.000 45.268 0.732 RESID 57 (G): H 7.750 7.750 7.765 -0.015 RESID 58 (K): N 120.200 120.200 119.138 1.062 RESID 58 (K): HA 4.850 4.850 4.875 -0.025 RESID 58 (K): C 172.900 172.900 174.041 -1.141 RESID 58 (K): CA 53.800 53.800 53.045 0.755 RESID 58 (K): CB 34.400 34.400 33.731 0.669 RESID 58 (K): H 7.580 7.580 7.913 -0.333 RESID 59 (P): HA 4.050 4.050 4.369 -0.319 RESID 59 (P): C 175.700 175.700 176.244 -0.544 RESID 59 (P): CA 62.400 62.400 61.814 0.586 RESID 59 (P): CB 31.400 31.400 32.418 -1.018 RESID 60 (M): N 121.300 121.300 119.086 2.214 RESID 60 (M): HA 4.350 4.350 4.672 -0.322 RESID 60 (M): C 173.400 173.400 174.742 -1.342 RESID 60 (M): CA 53.600 53.600 53.958 -0.358 RESID 60 (M): CB 31.900 31.900 33.265 -1.365 RESID 60 (M): H 8.300 8.300 8.342 -0.042 RESID 61 (E): N 119.700 119.700 118.315 1.385 RESID 61 (E): HA 5.190 5.190 4.486 0.704 RESID 61 (E): C 175.200 175.200 175.238 -0.038 RESID 61 (E): CA 54.000 54.000 55.908 -1.908 RESID 61 (E): CB 32.900 32.900 31.831 1.069 RESID 61 (E): H 7.480 7.480 8.293 -0.813 RESID 62 (L): N 124.200 124.200 126.738 -2.538 RESID 62 (L): HA 4.520 4.520 4.369 0.151 RESID 62 (L): C 174.200 174.200 174.661 -0.461 RESID 62 (L): CA 54.600 54.600 53.609 0.991 RESID 62 (L): CB 47.200 47.200 45.023 2.177 RESID 62 (L): H 9.000 9.000 8.429 0.571 RESID 63 (I): N 125.700 125.700 125.190 0.510 RESID 63 (I): HA 4.860 4.860 4.474 0.386 RESID 63 (I): C 176.200 176.200 175.811 0.389 RESID 63 (I): CA 59.600 59.600 59.558 0.042 RESID 63 (I): CB 37.600 37.600 39.133 -1.533 RESID 63 (I): H 8.710 8.710 8.294 0.416 RESID 64 (I): N 130.100 130.100 128.477 1.623 RESID 64 (I): HA 3.770 3.770 4.231 -0.461 RESID 64 (I): C 178.100 178.100 176.585 1.515 RESID 64 (I): CA 60.500 60.500 59.782 0.717 RESID 64 (I): CB 35.500 35.500 36.599 -1.099 RESID 64 (I): H 9.170 9.170 8.573 0.597 RESID 65 (G): N 117.300 117.300 116.400 0.900 RESID 65 (G): C 175.600 175.600 174.237 1.363 RESID 65 (G): CA 45.800 45.800 46.510 -0.709 RESID 65 (G): H 9.370 9.370 8.876 0.494 RESID 66 (K): N 119.500 119.500 118.197 1.303 RESID 66 (K): HA 4.500 4.500 4.416 0.084 RESID 66 (K): C 176.300 176.300 175.873 0.427 RESID 66 (K): CA 54.700 54.700 56.905 -2.205 RESID 66 (K): CB 31.000 31.000 32.659 -1.659 RESID 66 (K): H 7.900 7.900 7.862 0.038 RESID 67 (K): N 119.100 119.100 119.689 -0.589 RESID 67 (K): HA 3.990 3.990 4.353 -0.363 RESID 67 (K): C 176.200 176.200 176.266 -0.066 RESID 67 (K): CA 56.200 56.200 57.060 -0.860 RESID 67 (K): CB 28.800 28.800 33.253 -4.453 RESID 67 (K): H 9.080 9.080 8.128 0.952 RESID 68 (F): N 121.700 121.700 120.475 1.225 RESID 68 (F): HA 4.390 4.390 4.448 -0.058 RESID 68 (F): C 177.700 177.700 176.064 1.636 RESID 68 (F): CA 59.700 59.700 58.629 1.071 RESID 68 (F): CB 40.100 40.100 40.371 -0.271 RESID 68 (F): H 8.310 8.310 8.136 0.174 RESID 69 (K): N 122.800 122.800 124.146 -1.346 RESID 69 (K): HA 3.710 3.710 4.322 -0.612 RESID 69 (K): C 173.900 173.900 176.258 -2.358 RESID 69 (K): CA 58.200 58.200 56.698 1.502 RESID 69 (K): CB 32.500 32.500 32.522 -0.022 RESID 69 (K): H 7.030 7.030 8.002 -0.972 RESID 70 (L): N 117.500 117.500 124.566 -7.066 RESID 70 (L): HA 4.900 4.900 4.842 0.058 RESID 70 (L): CA 50.600 50.600 52.164 -1.564 RESID 70 (L): CB 42.900 42.900 43.121 -0.221 RESID 70 (L): H 5.740 5.740 7.954 -2.214 RESID 71 (P): HA 4.410 4.410 4.502 -0.092 RESID 71 (P): C 179.300 179.300 178.292 1.008 RESID 71 (P): CA 65.800 65.800 64.440 1.360 RESID 71 (P): CB 32.300 32.300 32.225 0.075 RESID 72 (V): N 116.600 116.600 119.230 -2.630 RESID 72 (V): HA 4.030 4.030 3.749 0.281 RESID 72 (V): C 176.800 176.800 177.184 -0.384 RESID 72 (V): CA 64.200 64.200 65.811 -1.611 RESID 72 (V): CB 30.800 30.800 31.797 -0.997 RESID 72 (V): H 8.870 8.870 8.143 0.727 RESID 73 (W): N 119.900 119.900 118.941 0.959 RESID 73 (W): HA 4.200 4.200 4.260 -0.060 RESID 73 (W): C 177.700 177.700 178.503 -0.803 RESID 73 (W): CA 59.500 59.500 60.412 -0.912 RESID 73 (W): CB 28.300 28.300 28.620 -0.320 RESID 73 (W): H 7.800 7.800 8.036 -0.236 RESID 74 (E): N 118.000 118.000 117.619 0.381 RESID 74 (E): HA 3.590 3.590 4.087 -0.497 RESID 74 (E): C 177.100 177.100 178.826 -1.726 RESID 74 (E): CA 60.800 60.800 59.094 1.706 RESID 74 (E): CB 29.300 29.300 29.402 -0.102 RESID 74 (E): H 7.320 7.320 8.166 -0.846 RESID 75 (T): N 114.400 114.400 115.890 -1.490 RESID 75 (T): HA 3.600 3.600 3.994 -0.395 RESID 75 (T): CA 66.100 66.100 66.959 -0.859 RESID 75 (T): CB 68.800 68.800 68.663 0.137 RESID 75 (T): H 7.450 7.450 7.565 -0.115 RESID 76 (I): N 112.600 112.600 118.356 -5.756 RESID 76 (I): H 7.830 7.830 7.729 0.101 RESID 77 (V): N 122.300 122.300 115.947 6.353 RESID 77 (V): HA 3.040 3.040 3.967 -0.927 RESID 77 (V): C 175.700 175.700 176.772 -1.072 RESID 77 (V): CA 66.200 66.200 63.591 2.609 RESID 77 (V): CB 30.700 30.700 30.885 -0.185 RESID 77 (V): H 7.720 7.720 7.349 0.371 RESID 78 (C): N 110.600 110.600 119.385 -8.785 RESID 78 (C): HA 2.130 2.130 2.873 -0.743 RESID 78 (C): C 172.800 172.800 175.728 -2.928 RESID 78 (C): CA 59.900 59.900 60.589 -0.689 RESID 78 (C): CB 26.100 26.100 27.012 -0.912 RESID 78 (C): H 6.270 6.270 7.512 -1.242 RESID 79 (T): N 106.300 106.300 111.492 -5.192 RESID 79 (T): HA 4.480 4.480 4.103 0.377 RESID 79 (T): C 174.400 174.400 174.268 0.132 RESID 79 (T): CA 61.100 61.100 63.065 -1.965 RESID 79 (T): CB 70.800 70.800 68.984 1.816 RESID 79 (T): H 7.000 7.000 7.859 -0.859 RESID 80 (M): N 122.800 122.800 121.521 1.279 RESID 80 (M): HA 4.630 4.630 4.749 -0.119 RESID 80 (M): C 173.300 173.300 174.975 -1.675 RESID 80 (M): CA 56.500 56.500 55.035 1.465 RESID 80 (M): CB 35.800 35.800 34.840 0.960 RESID 80 (M): H 7.440 7.440 7.105 0.335 RESID 81 (R): N 115.000 115.000 119.926 -4.926 RESID 81 (R): HA 4.380 4.380 4.666 -0.286 RESID 81 (R): C 177.300 177.300 175.640 1.660 RESID 81 (R): CA 55.100 55.100 53.837 1.262 RESID 81 (R): CB 33.700 33.700 32.511 1.189 RESID 81 (R): H 7.260 7.260 8.385 -1.125 RESID 82 (E): N 119.400 119.400 120.479 -1.079 RESID 82 (E): HA 3.470 3.470 4.168 -0.698 RESID 82 (E): C 176.300 176.300 177.066 -0.766 RESID 82 (E): CA 60.100 60.100 58.556 1.544 RESID 82 (E): CB 30.100 30.100 28.683 1.417 RESID 82 (E): H 8.760 8.760 8.975 -0.215 RESID 83 (G): N 111.800 111.800 112.169 -0.369 RESID 83 (G): C 173.500 173.500 173.650 -0.150 RESID 83 (G): CA 45.500 45.500 44.949 0.551 RESID 83 (G): H 8.240 8.240 8.334 -0.094 RESID 84 (E): N 122.600 122.600 120.710 1.890 RESID 84 (E): HA 4.350 4.350 4.910 -0.560 RESID 84 (E): C 175.200 175.200 174.738 0.462 RESID 84 (E): CA 56.000 56.000 55.175 0.825 RESID 84 (E): CB 33.900 33.900 32.019 1.881 RESID 84 (E): H 7.890 7.890 8.035 -0.145 RESID 85 (I): N 123.800 123.800 125.978 -2.178 RESID 85 (I): HA 5.160 5.160 4.640 0.520 RESID 85 (I): C 175.700 175.700 174.032 1.668 RESID 85 (I): CA 60.400 60.400 60.265 0.135 RESID 85 (I): CB 39.900 39.900 39.869 0.031 RESID 85 (I): H 8.840 8.840 8.445 0.395 RESID 86 (A): N 129.100 129.100 130.479 -1.379 RESID 86 (A): HA 4.880 4.880 4.940 -0.060 RESID 86 (A): C 173.600 173.600 174.640 -1.040 RESID 86 (A): CA 50.800 50.800 50.734 0.066 RESID 86 (A): CB 24.200 24.200 22.648 1.552 RESID 86 (A): H 9.110 9.110 8.593 0.517 RESID 87 (Q): N 116.800 116.800 122.123 -5.323 RESID 87 (Q): HA 5.470 5.470 4.802 0.668 RESID 87 (Q): C 174.900 174.900 174.480 0.420 RESID 87 (Q): CA 53.600 53.600 53.968 -0.368 RESID 87 (Q): CB 31.800 31.800 30.842 0.958 RESID 87 (Q): H 8.720 8.720 7.925 0.795 RESID 88 (F): N 120.100 120.100 117.337 2.763 RESID 88 (F): HA 5.250 5.250 4.936 0.314 RESID 88 (F): C 174.300 174.300 173.391 0.909 RESID 88 (F): CA 55.600 55.600 56.997 -1.397 RESID 88 (F): CB 41.100 41.100 40.328 0.772 RESID 88 (F): H 9.050 9.050 7.751 1.299 RESID 89 (L): N 129.500 129.500 117.131 12.369 RESID 89 (L): HA 4.850 4.850 5.499 -0.649 RESID 89 (L): C 176.600 176.600 176.793 -0.193 RESID 89 (L): CA 55.200 55.200 53.917 1.283 RESID 89 (L): CB 42.300 42.300 42.575 -0.276 RESID 89 (L): H 9.000 9.000 8.716 0.284 RESID 90 (C): N 127.300 127.300 120.138 7.162 RESID 90 (C): HA 5.130 5.130 4.811 0.319 RESID 90 (C): C 172.600 172.600 174.149 -1.549 RESID 90 (C): CA 58.800 58.800 57.839 0.961 RESID 90 (C): CB 30.500 30.500 30.958 -0.458 RESID 90 (C): H 9.210 9.210 8.204 1.006 RESID 91 (D): N 119.900 119.900 122.760 -2.860 RESID 91 (D): HA 4.520 4.520 4.697 -0.177 RESID 91 (D): C 175.900 175.900 177.914 -2.014 RESID 91 (D): CA 54.600 54.600 54.532 0.068 RESID 91 (D): CB 43.000 43.000 42.526 0.474 RESID 91 (D): H 8.410 8.410 8.644 -0.234 RESID 92 (I): N 118.600 118.600 123.445 -4.845 RESID 92 (I): HA 3.480 3.480 3.817 -0.337 RESID 92 (I): C 177.900 177.900 177.034 0.866 RESID 92 (I): CA 65.500 65.500 63.704 1.796 RESID 92 (I): CB 38.800 38.800 37.609 1.191 RESID 92 (I): H 8.300 8.300 8.441 -0.141 RESID 93 (K): N 116.400 116.400 119.032 -2.632 RESID 93 (K): HA 4.110 4.110 3.913 0.197 RESID 93 (K): C 177.500 177.500 177.911 -0.411 RESID 93 (K): CA 58.800 58.800 58.799 0.001 RESID 93 (K): CB 30.800 30.800 31.861 -1.061 RESID 93 (K): H 8.560 8.560 7.770 0.790 RESID 94 (H): N 115.700 115.700 115.880 -0.180 RESID 94 (H): HA 4.780 4.780 4.692 0.088 RESID 94 (H): C 178.400 178.400 176.881 1.519 RESID 94 (H): CA 57.800 57.800 58.112 -0.312 RESID 94 (H): CB 33.600 33.600 31.790 1.810 RESID 94 (H): H 7.880 7.880 7.722 0.158 RESID 95 (V): N 108.600 108.600 116.380 -7.780 RESID 95 (V): HA 4.800 4.800 4.365 0.435 RESID 95 (V): C 177.100 177.100 177.181 -0.081 RESID 95 (V): CA 61.100 61.100 62.549 -1.449 RESID 95 (V): CB 32.800 32.800 31.305 1.495 RESID 95 (V): H 8.160 8.160 7.577 0.583 RESID 96 (V): N 125.000 125.000 122.250 2.750 RESID 96 (V): HA 3.990 3.990 3.871 0.119 RESID 96 (V): C 177.500 177.500 176.385 1.115 RESID 96 (V): CA 65.800 65.800 65.828 -0.028 RESID 96 (V): CB 32.200 32.200 32.102 0.098 RESID 96 (V): H 7.440 7.440 7.661 -0.221 RESID 97 (L): N 116.800 116.800 113.468 3.332 RESID 97 (L): HA 4.530 4.530 4.613 -0.083 RESID 97 (L): C 177.300 177.300 177.382 -0.082 RESID 97 (L): CA 54.600 54.600 54.022 0.578 RESID 97 (L): CB 42.000 42.000 41.514 0.486 RESID 97 (L): H 8.590 8.590 7.931 0.659 RESID 98 (Y): N 119.500 119.500 123.580 -4.080 RESID 98 (Y): HA 3.860 3.860 4.276 -0.416 RESID 98 (Y): C 172.100 172.100 174.351 -2.251 RESID 98 (Y): CA 64.900 64.900 63.598 1.302 RESID 98 (Y): CB 36.900 36.900 35.842 1.058 RESID 98 (Y): H 8.180 8.180 7.568 0.612 RESID 99 (P): HA 4.000 4.000 4.087 -0.087 RESID 99 (P): C 176.800 176.800 176.892 -0.092 RESID 99 (P): CA 67.400 67.400 64.768 2.632 RESID 99 (P): CB 31.100 31.100 31.141 -0.041 RESID 100 (L): N 114.900 114.900 116.427 -1.527 RESID 100 (L): HA 3.930 3.930 4.193 -0.263 RESID 100 (L): C 179.800 179.800 178.143 1.657 RESID 100 (L): CA 58.000 58.000 57.098 0.902 RESID 100 (L): CB 42.200 42.200 41.833 0.367 RESID 100 (L): H 6.990 6.990 7.068 -0.078 RESID 101 (V): N 120.400 120.400 118.599 1.801 RESID 101 (V): HA 3.420 3.420 3.727 -0.307 RESID 101 (V): C 178.200 178.200 177.105 1.095 RESID 101 (V): CA 65.800 65.800 64.957 0.843 RESID 101 (V): CB 31.900 31.900 31.077 0.823 RESID 101 (V): H 7.650 7.650 7.673 -0.023 RESID 102 (A): N 123.400 123.400 122.757 0.643 RESID 102 (A): HA 3.690 3.690 3.796 -0.106 RESID 102 (A): C 179.600 179.600 178.516 1.084 RESID 102 (A): CA 55.000 55.000 55.321 -0.321 RESID 102 (A): CB 18.100 18.100 18.211 -0.111 RESID 102 (A): H 9.090 9.090 7.768 1.322 RESID 103 (K): N 117.600 117.600 114.487 3.113 RESID 103 (K): HA 3.460 3.460 4.257 -0.797 RESID 103 (K): C 178.300 178.300 176.220 2.080 RESID 103 (K): CA 60.700 60.700 56.986 3.714 RESID 103 (K): CB 32.200 32.200 31.141 1.059 RESID 103 (K): H 7.570 7.570 8.331 -0.761 RESID 104 (S): N 113.800 113.800 113.284 0.516 RESID 104 (S): HA 4.350 4.350 4.607 -0.257 RESID 104 (S): C 176.600 176.600 174.443 2.157 RESID 104 (S): CA 61.500 61.500 59.075 2.425 RESID 104 (S): CB 63.000 63.000 64.748 -1.748 RESID 104 (S): H 7.170 7.170 7.672 -0.502 RESID 105 (L): N 121.800 121.800 122.556 -0.756 RESID 105 (L): HA 4.200 4.200 3.948 0.252 RESID 105 (L): C 179.700 179.700 177.525 2.175 RESID 105 (L): CA 57.400 57.400 57.891 -0.491 RESID 105 (L): CB 41.200 41.200 41.379 -0.179 RESID 105 (L): H 8.010 8.010 8.314 -0.304 RESID 106 (R): N 118.200 118.200 119.210 -1.010 RESID 106 (R): HA 4.090 4.090 4.267 -0.177 RESID 106 (R): C 177.500 177.500 176.924 0.576 RESID 106 (R): CA 58.800 58.800 58.368 0.432 RESID 106 (R): CB 31.100 31.100 30.721 0.379 RESID 106 (R): H 8.140 8.140 7.801 0.339 RESID 107 (N): N 117.900 117.900 116.658 1.242 RESID 107 (N): HA 4.690 4.690 4.719 -0.029 RESID 107 (N): C 176.200 176.200 177.863 -1.663 RESID 107 (N): CA 54.200 54.200 55.560 -1.361 RESID 107 (N): CB 38.400 38.400 38.772 -0.372 RESID 107 (N): H 7.780 7.780 8.378 -0.598 RESID 108 (I): N 120.800 120.800 121.717 -0.917 RESID 108 (I): HA 4.100 4.100 3.908 0.192 RESID 108 (I): C 176.800 176.800 178.051 -1.251 RESID 108 (I): CA 62.700 62.700 63.005 -0.305 RESID 108 (I): CB 38.500 38.500 36.096 2.404 RESID 108 (I): H 8.040 8.040 8.329 -0.289 RESID 109 (A): N 125.800 125.800 120.829 4.971 RESID 109 (A): HA 4.370 4.370 4.093 0.277 RESID 109 (A): C 177.900 177.900 179.011 -1.111 RESID 109 (A): CA 53.100 53.100 53.745 -0.645 RESID 109 (A): CB 19.200 19.200 18.095 1.105 RESID 109 (A): H 8.110 8.110 7.579 0.531 RESID 110 (V): N 116.500 116.500 117.846 -1.346 RESID 110 (V): HA 4.240 4.240 3.734 0.506 RESID 110 (V): C 176.700 176.700 176.490 0.210 RESID 110 (V): CA 62.300 62.300 64.591 -2.291 RESID 110 (V): CB 32.500 32.500 32.343 0.157 RESID 110 (V): H 7.900 7.900 7.460 0.440 RESID 111 (G): N 111.700 111.700 103.823 7.877 RESID 111 (G): C 174.000 174.000 172.501 1.499 RESID 111 (G): CA 45.500 45.500 45.184 0.315 RESID 111 (G): H 8.300 8.300 7.483 0.817 RESID 112 (K): N 120.400 120.400 122.530 -2.130 RESID 112 (K): HA 4.350 4.350 4.476 -0.126 RESID 112 (K): C 176.000 176.000 176.324 -0.324 RESID 112 (K): CA 55.800 55.800 55.666 0.134 RESID 112 (K): CB 33.500 33.500 33.299 0.201 RESID 112 (K): H 8.140 8.140 8.326 -0.186 RESID 113 (D): N 123.200 123.200 121.615 1.585 RESID 113 (D): HA 4.840 4.840 4.645 0.195 RESID 113 (D): C 175.500 175.500 176.373 -0.873 RESID 113 (D): CA 52.300 52.300 54.077 -1.777 RESID 113 (D): CB 41.600 41.600 41.002 0.598 RESID 113 (D): H 8.490 8.490 8.120 0.370 RESID 114 (P): HA 4.410 4.410 4.406 0.004 RESID 114 (P): C 177.400 177.400 178.342 -0.942 RESID 114 (P): CA 64.000 64.000 65.444 -1.444 RESID 114 (P): CB 32.200 32.200 32.087 0.113 RESID 115 (L): N 119.800 119.800 117.052 2.748 RESID 115 (L): HA 4.290 4.290 4.390 -0.100 RESID 115 (L): C 177.700 177.700 176.546 1.154 RESID 115 (L): CA 55.000 55.000 56.115 -1.115 RESID 115 (L): CB 41.500 41.500 41.949 -0.449 RESID 115 (L): H 8.420 8.420 7.942 0.478 RESID 116 (E): N 121.000 121.000 119.867 1.133 RESID 116 (E): HA 4.120 4.120 4.253 -0.133 RESID 116 (E): C 177.400 177.400 177.048 0.352 RESID 116 (E): CA 57.700 57.700 57.051 0.649 RESID 116 (E): CB 30.000 30.000 28.802 1.198 RESID 116 (E): H 7.960 7.960 8.348 -0.388 RESID 117 (G): N 110.400 110.400 112.043 -1.643 RESID 117 (G): C 174.500 174.500 175.546 -1.046 RESID 117 (G): CA 45.600 45.600 45.258 0.342 RESID 117 (G): H 8.530 8.530 8.367 0.163 RESID 118 (Q): N 119.200 119.200 121.048 -1.848 RESID 118 (Q): HA 4.350 4.350 4.105 0.245 RESID 118 (Q): CA 56.000 56.000 57.293 -1.293 RESID 118 (Q): CB 29.500 29.500 29.364 0.136 RESID 118 (Q): H 8.110 8.110 7.916 0.194 RESID 120 (H): HA 4.490 4.490 4.651 -0.161 RESID 120 (H): CA 59.000 59.000 56.770 2.230 RESID 120 (H): CB 28.200 28.200 31.732 -3.532 RESID 121 (C): C 177.700 177.700 173.853 3.847 RESID 122 (C): N 120.900 120.900 121.386 -0.486 RESID 122 (C): HA 4.700 4.700 4.943 -0.243 RESID 122 (C): CA 52.200 52.200 58.164 -5.964 RESID 122 (C): CB 42.600 42.600 26.970 15.630 RESID 122 (C): H 8.020 8.020 8.771 -0.751 RESID 123 (G): C 174.200 174.200 172.526 1.674 RESID 123 (G): CA 45.400 45.400 44.327 1.073 RESID 124 (V): N 119.700 119.700 117.650 2.050 RESID 124 (V): HA 4.070 4.070 3.575 0.495 RESID 124 (V): C 176.300 176.300 174.192 2.108 RESID 124 (V): CA 62.800 62.800 62.766 0.034 RESID 124 (V): CB 32.600 32.600 31.188 1.413 RESID 124 (V): H 8.040 8.040 7.991 0.049 RESID 125 (A): N 126.900 126.900 129.698 -2.798 RESID 125 (A): HA 4.240 4.240 4.767 -0.527 RESID 125 (A): C 177.800 177.800 176.254 1.546 RESID 125 (A): CA 53.000 53.000 51.372 1.628 RESID 125 (A): CB 19.000 19.000 21.298 -2.298 RESID 125 (A): H 8.420 8.420 7.876 0.544 RESID 126 (Q): N 118.900 118.900 123.533 -4.633 RESID 126 (Q): HA 4.270 4.270 4.522 -0.252 RESID 126 (Q): CA 56.200 56.200 55.075 1.125 RESID 126 (Q): CB 29.400 29.400 31.148 -1.748 RESID 126 (Q): H 8.220 8.220 8.491 -0.271 RESID 128 (R): HA 4.290 4.290 4.804 -0.514 RESID 128 (R): C 176.300 176.300 176.341 -0.041 RESID 128 (R): CA 56.500 56.500 55.005 1.494 RESID 128 (R): CB 31.100 31.100 31.305 -0.205 RESID 129 (E): N 121.400 121.400 126.342 -4.942 RESID 129 (E): HA 4.200 4.200 4.393 -0.193 RESID 129 (E): CA 56.900 56.900 56.441 0.459 RESID 129 (E): CB 30.300 30.300 29.668 0.632 RESID 129 (E): H 8.450 8.450 8.979 -0.529 RESID 130 (H): HA 4.620 4.620 4.693 -0.073 RESID 130 (H): CA 56.400 56.400 55.164 1.236 RESID 130 (H): CB 31.200 31.200 32.236 -1.036 RESID 131 (S): HA 4.610 4.610 4.281 0.329 RESID 131 (S): CA 58.300 58.300 60.938 -2.638 RESID 131 (S): CB 61.900 61.900 63.489 -1.589 RESID 132 (S): HA 4.520 4.520 3.918 0.602 RESID 132 (S): C 175.400 175.400 174.295 1.105 RESID 132 (S): CA 58.200 58.200 58.657 -0.457 RESID 132 (S): CB 63.900 63.900 62.051 1.849 RESID 133 (L): N 126.800 126.800 128.220 -1.420 RESID 133 (L): HA 4.350 4.350 4.384 -0.034 RESID 133 (L): C 178.000 178.000 177.463 0.537 RESID 133 (L): CA 55.600 55.600 55.300 0.299 RESID 133 (L): CB 42.500 42.500 42.577 -0.077 RESID 133 (L): H 9.620 9.620 8.042 1.578 RESID 134 (G): N 108.200 108.200 105.690 2.510 RESID 134 (G): C 173.200 173.200 172.800 0.400 RESID 134 (G): CA 45.200 45.200 44.157 1.043 RESID 134 (G): H 8.670 8.670 7.617 1.053 RESID 135 (H): N 117.400 117.400 121.538 -4.138 RESID 135 (H): HA 4.800 4.800 4.928 -0.128 RESID 135 (H): CA 54.800 54.800 55.571 -0.771 RESID 135 (H): CB 33.400 33.400 32.031 1.369 RESID 135 (H): H 7.460 7.460 8.369 -0.909 RESID 136 (A): HA 4.220 4.220 4.203 0.017 RESID 136 (A): C 179.700 179.700 177.670 2.030 RESID 136 (A): CA 55.600 55.600 53.535 2.065 RESID 136 (A): CB 18.500 18.500 19.001 -0.501 RESID 137 (D): N 117.900 117.900 117.860 0.040 RESID 137 (D): HA 4.380 4.380 4.578 -0.198 RESID 137 (D): C 179.100 179.100 177.487 1.613 RESID 137 (D): CA 56.000 56.000 56.935 -0.935 RESID 137 (D): CB 38.000 38.000 41.235 -3.235 RESID 137 (D): H 9.040 9.040 8.497 0.543 RESID 138 (L): N 123.000 123.000 116.113 6.887 RESID 138 (L): HA 4.200 4.200 4.549 -0.349 RESID 138 (L): C 178.800 178.800 178.484 0.316 RESID 138 (L): CA 57.000 57.000 56.858 0.142 RESID 138 (L): CB 41.300 41.300 42.099 -0.798 RESID 138 (L): H 7.980 7.980 7.710 0.270 RESID 139 (D): N 120.800 120.800 120.141 0.659 RESID 139 (D): HA 4.480 4.480 4.493 -0.013 RESID 139 (D): C 179.200 179.200 177.613 1.587 RESID 139 (D): CA 57.700 57.700 56.358 1.342 RESID 139 (D): CB 39.800 39.800 41.059 -1.259 RESID 139 (D): H 8.560 8.560 7.959 0.601 RESID 140 (A): N 122.100 122.100 120.723 1.377 RESID 140 (A): HA 4.190 4.190 4.123 0.067 RESID 140 (A): C 180.500 180.500 179.178 1.322 RESID 140 (A): CA 55.200 55.200 54.544 0.656 RESID 140 (A): CB 17.900 17.900 18.519 -0.619 RESID 140 (A): H 7.930 7.930 7.620 0.310 RESID 141 (L): N 119.100 119.100 116.635 2.465 RESID 141 (L): HA 4.180 4.180 4.302 -0.122 RESID 141 (L): C 178.400 178.400 178.425 -0.025 RESID 141 (L): CA 56.900 56.900 56.653 0.247 RESID 141 (L): CB 42.200 42.200 41.699 0.501 RESID 141 (L): H 7.390 7.390 7.501 -0.111 RESID 142 (Q): N 117.100 117.100 115.666 1.434 RESID 142 (Q): HA 4.110 4.110 4.031 0.079 RESID 142 (Q): C 177.900 177.900 177.901 -0.001 RESID 142 (Q): CA 58.600 58.600 57.973 0.627 RESID 142 (Q): CB 28.800 28.800 28.794 0.006 RESID 142 (Q): H 8.040 8.040 8.307 -0.267 RESID 143 (Q): N 115.000 115.000 116.455 -1.455 RESID 143 (Q): HA 4.150 4.150 4.314 -0.164 RESID 143 (Q): C 176.100 176.100 175.862 0.238 RESID 143 (Q): CA 57.200 57.200 56.448 0.752 RESID 143 (Q): CB 29.400 29.400 29.839 -0.439 RESID 143 (Q): H 7.480 7.480 8.289 -0.809 RESID 144 (N): N 116.000 116.000 116.899 -0.899 RESID 144 (N): HA 5.110 5.110 5.127 -0.017 RESID 144 (N): C 169.800 169.800 172.867 -3.067 RESID 144 (N): CA 51.100 51.100 50.907 0.193 RESID 144 (N): CB 39.700 39.700 40.204 -0.504 RESID 144 (N): H 7.690 7.690 8.017 -0.327 RESID 145 (P): HA 4.580 4.580 4.735 -0.155 RESID 145 (P): C 176.200 176.200 175.683 0.517 RESID 145 (P): CA 64.200 64.200 63.084 1.116 RESID 145 (P): CB 32.700 32.700 32.617 0.083 RESID 146 (Q): N 118.600 118.600 120.683 -2.083 RESID 146 (Q): HA 4.810 4.810 4.726 0.084 RESID 146 (Q): CA 53.000 53.000 52.410 0.590 RESID 146 (Q): CB 32.200 32.200 30.410 1.790 RESID 146 (Q): H 8.190 8.190 8.259 -0.069 RESID 147 (P): HA 4.410 4.410 4.643 -0.233 RESID 147 (P): C 176.200 176.200 175.677 0.523 RESID 147 (P): CA 63.700 63.700 63.074 0.626 RESID 147 (P): CB 32.300 32.300 32.553 -0.253 RESID 148 (L): N 118.100 118.100 123.935 -5.835 RESID 148 (L): HA 4.850 4.850 4.531 0.319 RESID 148 (L): C 175.000 175.000 176.709 -1.709 RESID 148 (L): CA 52.500 52.500 53.412 -0.912 RESID 148 (L): CB 46.900 46.900 44.009 2.891 RESID 148 (L): H 7.210 7.210 8.229 -1.019 RESID 149 (I): N 119.200 119.200 120.403 -1.203 RESID 149 (I): HA 4.860 4.860 4.328 0.532 RESID 149 (I): C 175.500 175.500 175.064 0.436 RESID 149 (I): CA 59.500 59.500 59.774 -0.274 RESID 149 (I): CB 40.300 40.300 36.474 3.826 RESID 149 (I): H 8.430 8.430 8.471 -0.041 RESID 150 (F): N 122.900 122.900 127.776 -4.876 RESID 150 (F): HA 5.790 5.790 4.612 1.178 RESID 150 (F): C 174.900 174.900 174.882 0.018 RESID 150 (F): CA 56.100 56.100 56.375 -0.275 RESID 150 (F): CB 40.700 40.700 38.578 2.122 RESID 150 (F): H 8.870 8.870 8.760 0.110 RESID 151 (H): N 130.500 130.500 127.036 3.464 RESID 151 (H): HA 5.060 5.060 4.714 0.346 RESID 151 (H): C 174.500 174.500 174.623 -0.123 RESID 151 (H): CA 56.500 56.500 55.006 1.494 RESID 151 (H): CB 32.900 32.900 30.107 2.793 RESID 151 (H): H 10.150 10.150 8.584 1.566 RESID 152 (M): N 125.100 125.100 126.552 -1.452 RESID 152 (M): HA 5.430 5.430 5.142 0.288 RESID 152 (M): C 174.000 174.000 175.126 -1.126 RESID 152 (M): CA 53.600 53.600 52.556 1.044 RESID 152 (M): CB 37.400 37.400 32.903 4.497 RESID 152 (M): H 9.170 9.170 7.872 1.298 RESID 153 (E): N 122.400 122.400 124.225 -1.825 RESID 153 (E): HA 5.060 5.060 4.757 0.303 RESID 153 (E): C 175.200 175.200 175.114 0.086 RESID 153 (E): CA 53.900 53.900 55.222 -1.323 RESID 153 (E): CB 31.600 31.600 32.330 -0.730 RESID 153 (E): H 9.000 9.000 8.705 0.295 RESID 154 (M): N 125.100 125.100 127.573 -2.473 RESID 154 (M): HA 4.810 4.810 4.516 0.294 RESID 154 (M): C 175.900 175.900 174.914 0.986 RESID 154 (M): CA 55.000 55.000 55.702 -0.702 RESID 154 (M): CB 30.300 30.300 33.353 -3.053 RESID 154 (M): H 8.810 8.810 8.615 0.195 RESID 155 (L): N 132.100 132.100 123.635 8.465 RESID 155 (L): HA 4.530 4.530 4.786 -0.256 RESID 155 (L): C 177.700 177.700 177.311 0.389 RESID 155 (L): CA 56.800 56.800 54.956 1.844 RESID 155 (L): CB 42.100 42.100 42.849 -0.749 RESID 155 (L): H 9.290 9.290 8.172 1.118 RESID 156 (K): N 116.500 116.500 118.828 -2.328 RESID 156 (K): HA 4.670 4.670 4.667 0.003 RESID 156 (K): C 173.200 173.200 174.112 -0.912 RESID 156 (K): CA 56.000 56.000 55.499 0.501 RESID 156 (K): CB 36.300 36.300 36.334 -0.034 RESID 156 (K): H 7.920 7.920 7.729 0.191 RESID 157 (V): N 124.800 124.800 120.590 4.210 RESID 157 (V): HA 4.700 4.700 4.779 -0.079 RESID 157 (V): C 175.500 175.500 174.128 1.372 RESID 157 (V): CA 62.500 62.500 60.270 2.230 RESID 157 (V): CB 33.600 33.600 34.091 -0.491 RESID 157 (V): H 9.230 9.230 8.437 0.793 RESID 158 (E): N 126.300 126.300 127.783 -1.483 RESID 158 (E): HA 4.760 4.760 4.775 -0.015 RESID 158 (E): C 175.000 175.000 174.992 0.008 RESID 158 (E): CA 54.600 54.600 54.347 0.253 RESID 158 (E): CB 34.000 34.000 33.726 0.274 RESID 158 (E): H 9.050 9.050 8.488 0.562 RESID 159 (S): N 120.600 120.600 117.315 3.285 RESID 159 (S): HA 4.430 4.430 4.891 -0.461 RESID 159 (S): C 171.900 171.900 172.908 -1.008 RESID 159 (S): CA 58.400 58.400 55.304 3.096 RESID 159 (S): CB 61.900 61.900 63.519 -1.619 RESID 159 (S): H 8.840 8.840 8.547 0.293 RESID 160 (P): HA 4.290 4.290 4.660 -0.370 RESID 160 (P): C 177.400 177.400 176.616 0.784 RESID 160 (P): CA 64.200 64.200 64.021 0.179 RESID 160 (P): CB 31.700 31.700 30.443 1.257 RESID 161 (G): N 110.400 110.400 114.331 -3.931 RESID 161 (G): C 175.600 175.600 175.212 0.388 RESID 161 (G): CA 45.400 45.400 45.592 -0.192 RESID 161 (G): H 8.440 8.440 8.435 0.005 RESID 162 (T): N 108.200 108.200 118.949 -10.749 RESID 162 (T): HA 4.470 4.470 4.462 0.008 RESID 162 (T): C 173.400 173.400 175.529 -2.129 RESID 162 (T): CA 62.400 62.400 62.652 -0.252 RESID 162 (T): CB 70.300 70.300 69.870 0.430 RESID 162 (T): H 7.600 7.600 7.965 -0.365 RESID 163 (Y): N 117.900 117.900 120.859 -2.959 RESID 163 (Y): HA 4.940 4.940 4.597 0.343 RESID 163 (Y): C 174.300 174.300 175.189 -0.889 RESID 163 (Y): CA 54.700 54.700 55.511 -0.811 RESID 163 (Y): CB 40.300 40.300 38.451 1.849 RESID 163 (Y): H 7.070 7.070 7.641 -0.571 RESID 164 (Q): N 121.900 121.900 120.447 1.453 RESID 164 (Q): HA 4.260 4.260 4.186 0.074 RESID 164 (Q): C 175.500 175.500 175.414 0.086 RESID 164 (Q): CA 55.700 55.700 56.030 -0.330 RESID 164 (Q): CB 29.500 29.500 28.028 1.472 RESID 164 (Q): H 8.720 8.720 8.739 -0.019 RESID 165 (Q): N 125.000 125.000 126.468 -1.468 RESID 165 (Q): HA 4.390 4.390 4.218 0.172 RESID 165 (Q): C 174.600 174.600 174.706 -0.106 RESID 165 (Q): CA 55.900 55.900 54.929 0.971 RESID 165 (Q): CB 30.200 30.200 30.119 0.081 RESID 165 (Q): H 8.640 8.640 8.381 0.259 N HA C CA CB H RESID 3 (D): ----- -0.034 -0.057 -0.538 0.147 ----- RESID 4 (I): 0.558 -0.098 -0.624 0.699 0.634 -0.120 RESID 5 (I): -0.880 0.103 1.560 0.504 -0.390 -0.229 RESID 6 (A): 3.649 -0.033 0.607 -0.023 0.578 -0.327 RESID 7 (R): 2.140 -0.112 2.198 1.032 0.149 0.727 RESID 8 (L): 1.235 -0.191 0.213 1.464 -1.179 0.112 RESID 9 (R): 0.814 -0.132 2.913 1.049 0.189 0.068 RESID 10 (E): 3.791 -0.099 0.458 2.082 0.592 -0.114 RESID 11 (D): -2.194 0.591 0.477 -1.495 1.198 0.036 RESID 12 (G): 0.555 ----- -0.466 2.383 ----- 0.395 RESID 13 (I): -0.263 0.840 1.011 -0.725 2.304 0.331 RESID 14 (Q): 3.051 0.017 1.178 -0.414 -2.155 1.118 RESID 15 (K): 2.888 1.556 -0.592 0.975 1.744 0.541 RESID 16 (R): 4.185 0.115 0.836 -0.537 0.463 0.569 RESID 17 (V): 1.985 -0.428 -0.302 2.585 -1.939 0.672 RESID 18 (I): 2.807 -0.006 -0.650 -1.516 -0.147 0.177 RESID 19 (Q): 1.819 0.003 -0.278 0.269 3.054 0.532 RESID 20 (E): 1.020 -0.019 1.395 0.300 0.310 -0.011 RESID 21 (G): -4.558 ----- -1.730 -1.341 ----- 1.159 RESID 22 (R): -1.449 0.279 1.151 -0.807 0.765 0.644 RESID 23 (G): 2.735 ----- 0.794 -0.019 ----- 0.091 RESID 24 (E): 3.368 0.411 1.828 -1.350 1.105 0.463 RESID 25 (L): 0.544 -0.303 -1.209 1.061 0.581 0.291 RESID 26 (P): ----- -0.414 -2.305 -0.096 -1.073 ----- RESID 27 (D): 0.644 0.039 0.664 -2.035 -0.429 -0.019 RESID 28 (F): 2.884 -0.110 0.388 1.066 1.671 -0.041 RESID 29 (Q): -0.253 -0.228 1.520 0.860 -0.266 0.673 RESID 30 (D): 3.577 -0.376 0.214 1.821 0.817 0.406 RESID 31 (G): -1.646 ----- 2.469 0.325 ----- 0.179 RESID 32 (T): 7.485 0.052 -0.749 3.335 -1.119 1.249 RESID 33 (K): -1.588 0.520 0.049 0.477 1.913 0.822 RESID 34 (A): 2.983 0.563 -0.782 -0.357 0.911 1.044 RESID 35 (T): -2.595 0.404 0.197 -0.159 0.274 0.624 RESID 36 (F): -1.196 0.413 0.265 -0.379 0.520 0.845 RESID 37 (H): 0.888 0.176 0.422 -1.020 1.504 -0.081 RESID 38 (Y): 0.671 0.972 0.197 -0.489 2.325 -0.017 RESID 39 (R): -5.011 0.729 0.248 -0.127 1.319 0.975 RESID 40 (T): 4.203 0.572 -0.114 0.667 1.286 1.150 RESID 41 (L): 6.070 0.121 1.668 0.483 -1.042 1.464 RESID 42 (H): -0.218 -0.200 -0.693 -0.856 0.503 -0.515 RESID 43 (S): -6.459 0.087 -0.596 -4.214 -0.359 -0.277 RESID 44 (D): 3.333 -0.203 -0.402 -1.477 -0.082 -0.623 RESID 45 (D): -2.008 -0.074 0.289 -0.359 -0.416 -0.601 RESID 46 (E): 0.367 -0.258 -0.100 1.128 -0.347 0.018 RESID 47 (G): 1.360 ----- 0.136 1.130 ----- -0.490 RESID 48 (T): 3.158 -0.483 0.605 2.718 -1.789 0.970 RESID 49 (V): -0.846 0.095 0.712 0.990 0.369 -0.018 RESID 50 (L): 2.148 -0.230 -0.903 1.025 1.260 0.863 RESID 51 (D): -6.015 0.265 0.707 0.785 3.823 -0.516 RESID 52 (D): 0.765 0.509 2.369 0.440 -0.740 0.198 RESID 53 (S): 6.502 -0.145 1.337 3.188 -4.678 0.447 RESID 54 (R): 1.301 -0.155 1.704 1.851 0.860 0.611 RESID 55 (A): -0.067 -0.014 0.201 0.270 -0.153 -0.754 RESID 56 (R): -2.684 0.170 -0.039 0.996 0.666 -0.158 RESID 57 (G): -1.367 ----- -0.228 0.732 ----- -0.015 RESID 58 (K): 1.062 -0.025 -1.141 0.755 0.669 -0.333 RESID 59 (P): ----- -0.319 -0.544 0.586 -1.018 ----- RESID 60 (M): 2.214 -0.322 -1.342 -0.358 -1.365 -0.042 RESID 61 (E): 1.385 0.704 -0.038 -1.908 1.069 -0.813 RESID 62 (L): -2.538 0.151 -0.461 0.991 2.177 0.571 RESID 63 (I): 0.510 0.386 0.389 0.042 -1.533 0.416 RESID 64 (I): 1.623 -0.461 1.515 0.717 -1.099 0.597 RESID 65 (G): 0.900 ----- 1.363 -0.709 ----- 0.494 RESID 66 (K): 1.303 0.084 0.427 -2.205 -1.659 0.038 RESID 67 (K): -0.589 -0.363 -0.066 -0.860 -4.453 0.952 RESID 68 (F): 1.225 -0.058 1.636 1.071 -0.271 0.174 RESID 69 (K): -1.346 -0.612 -2.358 1.502 -0.022 -0.972 RESID 70 (L): -7.066 0.058 ----- -1.564 -0.221 -2.214 RESID 71 (P): ----- -0.092 1.008 1.360 0.075 ----- RESID 72 (V): -2.630 0.281 -0.384 -1.611 -0.997 0.727 RESID 73 (W): 0.959 -0.060 -0.803 -0.912 -0.320 -0.236 RESID 74 (E): 0.381 -0.497 -1.726 1.706 -0.102 -0.846 RESID 75 (T): -1.490 -0.395 ----- -0.859 0.137 -0.115 RESID 76 (I): -5.756 ----- ----- ----- ----- 0.101 RESID 77 (V): 6.353 -0.927 -1.072 2.609 -0.185 0.371 RESID 78 (C): -8.785 -0.743 -2.928 -0.689 -0.912 -1.242 RESID 79 (T): -5.192 0.377 0.132 -1.965 1.816 -0.859 RESID 80 (M): 1.279 -0.119 -1.675 1.465 0.960 0.335 RESID 81 (R): -4.926 -0.286 1.660 1.262 1.189 -1.125 RESID 82 (E): -1.079 -0.698 -0.766 1.544 1.417 -0.215 RESID 83 (G): -0.369 ----- -0.150 0.551 ----- -0.094 RESID 84 (E): 1.890 -0.560 0.462 0.825 1.881 -0.145 RESID 85 (I): -2.178 0.520 1.668 0.135 0.031 0.395 RESID 86 (A): -1.379 -0.060 -1.040 0.066 1.552 0.517 RESID 87 (Q): -5.323 0.668 0.420 -0.368 0.958 0.795 RESID 88 (F): 2.763 0.314 0.909 -1.397 0.772 1.299 RESID 89 (L): 12.369 -0.649 -0.193 1.283 -0.276 0.284 RESID 90 (C): 7.162 0.319 -1.549 0.961 -0.458 1.006 RESID 91 (D): -2.860 -0.177 -2.014 0.068 0.474 -0.234 RESID 92 (I): -4.845 -0.337 0.866 1.796 1.191 -0.141 RESID 93 (K): -2.632 0.197 -0.411 0.001 -1.061 0.790 RESID 94 (H): -0.180 0.088 1.519 -0.312 1.810 0.158 RESID 95 (V): -7.780 0.435 -0.081 -1.449 1.495 0.583 RESID 96 (V): 2.750 0.119 1.115 -0.028 0.098 -0.221 RESID 97 (L): 3.332 -0.083 -0.082 0.578 0.486 0.659 RESID 98 (Y): -4.080 -0.416 -2.251 1.302 1.058 0.612 RESID 99 (P): ----- -0.087 -0.092 2.632 -0.041 ----- RESID 100 (L): -1.527 -0.263 1.657 0.902 0.367 -0.078 RESID 101 (V): 1.801 -0.307 1.095 0.843 0.823 -0.023 RESID 102 (A): 0.643 -0.106 1.084 -0.321 -0.111 1.322 RESID 103 (K): 3.113 -0.797 2.080 3.714 1.059 -0.761 RESID 104 (S): 0.516 -0.257 2.157 2.425 -1.748 -0.502 RESID 105 (L): -0.756 0.252 2.175 -0.491 -0.179 -0.304 RESID 106 (R): -1.010 -0.177 0.576 0.432 0.379 0.339 RESID 107 (N): 1.242 -0.029 -1.663 -1.361 -0.372 -0.598 RESID 108 (I): -0.917 0.192 -1.251 -0.305 2.404 -0.289 RESID 109 (A): 4.971 0.277 -1.111 -0.645 1.105 0.531 RESID 110 (V): -1.346 0.506 0.210 -2.291 0.157 0.440 RESID 111 (G): 7.877 ----- 1.499 0.315 ----- 0.817 RESID 112 (K): -2.130 -0.126 -0.324 0.134 0.201 -0.186 RESID 113 (D): 1.585 0.195 -0.873 -1.777 0.598 0.370 RESID 114 (P): ----- 0.004 -0.942 -1.444 0.113 ----- RESID 115 (L): 2.748 -0.100 1.154 -1.115 -0.449 0.478 RESID 116 (E): 1.133 -0.133 0.352 0.649 1.198 -0.388 RESID 117 (G): -1.643 ----- -1.046 0.342 ----- 0.163 RESID 118 (Q): -1.848 0.245 ----- -1.293 0.136 0.194 RESID 120 (H): ----- -0.161 ----- 2.230 -3.532 ----- RESID 121 (C): ----- ----- 3.847 ----- ----- ----- RESID 122 (C): -0.486 -0.243 ----- -5.964 15.630 -0.751 RESID 123 (G): ----- ----- 1.674 1.073 ----- ----- RESID 124 (V): 2.050 0.495 2.108 0.034 1.413 0.049 RESID 125 (A): -2.798 -0.527 1.546 1.628 -2.298 0.544 RESID 126 (Q): -4.633 -0.252 ----- 1.125 -1.748 -0.271 RESID 128 (R): ----- -0.514 -0.041 1.494 -0.205 ----- RESID 129 (E): -4.942 -0.193 ----- 0.459 0.632 -0.529 RESID 130 (H): ----- -0.073 ----- 1.236 -1.036 ----- RESID 131 (S): ----- 0.329 ----- -2.638 -1.589 ----- RESID 132 (S): ----- 0.602 1.105 -0.457 1.849 ----- RESID 133 (L): -1.420 -0.034 0.537 0.299 -0.077 1.578 RESID 134 (G): 2.510 ----- 0.400 1.043 ----- 1.053 RESID 135 (H): -4.138 -0.128 ----- -0.771 1.369 -0.909 RESID 136 (A): ----- 0.017 2.030 2.065 -0.501 ----- RESID 137 (D): 0.040 -0.198 1.613 -0.935 -3.235 0.543 RESID 138 (L): 6.887 -0.349 0.316 0.142 -0.798 0.270 RESID 139 (D): 0.659 -0.013 1.587 1.342 -1.259 0.601 RESID 140 (A): 1.377 0.067 1.322 0.656 -0.619 0.310 RESID 141 (L): 2.465 -0.122 -0.025 0.247 0.501 -0.111 RESID 142 (Q): 1.434 0.079 -0.001 0.627 0.006 -0.267 RESID 143 (Q): -1.455 -0.164 0.238 0.752 -0.439 -0.809 RESID 144 (N): -0.899 -0.017 -3.067 0.193 -0.504 -0.327 RESID 145 (P): ----- -0.155 0.517 1.116 0.083 ----- RESID 146 (Q): -2.083 0.084 ----- 0.590 1.790 -0.069 RESID 147 (P): ----- -0.233 0.523 0.626 -0.253 ----- RESID 148 (L): -5.835 0.319 -1.709 -0.912 2.891 -1.019 RESID 149 (I): -1.203 0.532 0.436 -0.274 3.826 -0.041 RESID 150 (F): -4.876 1.178 0.018 -0.275 2.122 0.110 RESID 151 (H): 3.464 0.346 -0.123 1.494 2.793 1.566 RESID 152 (M): -1.452 0.288 -1.126 1.044 4.497 1.298 RESID 153 (E): -1.825 0.303 0.086 -1.323 -0.730 0.295 RESID 154 (M): -2.473 0.294 0.986 -0.702 -3.053 0.195 RESID 155 (L): 8.465 -0.256 0.389 1.844 -0.749 1.118 RESID 156 (K): -2.328 0.003 -0.912 0.501 -0.034 0.191 RESID 157 (V): 4.210 -0.079 1.372 2.230 -0.491 0.793 RESID 158 (E): -1.483 -0.015 0.008 0.253 0.274 0.562 RESID 159 (S): 3.285 -0.461 -1.008 3.096 -1.619 0.293 RESID 160 (P): ----- -0.370 0.784 0.179 1.257 ----- RESID 161 (G): -3.931 ----- 0.388 -0.192 ----- 0.005 RESID 162 (T): -10.749 0.008 -2.129 -0.252 0.430 -0.365 RESID 163 (Y): -2.959 0.343 -0.889 -0.811 1.849 -0.571 RESID 164 (Q): 1.453 0.074 0.086 -0.330 1.472 -0.019 RESID 165 (Q): -1.468 0.172 -0.106 0.971 0.081 0.259 DATA CS_STAT_INFO N RMS: 3.502 ppm Count: 144 Average Difference: -0.069 +/- 3.514 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 173 Average Difference: -0.039 +/- 0.384 ppm DATA CS_STAT_INFO C RMS: 1.208 ppm Count: 149 Average Difference: -0.213 +/- 1.193 ppm DATA CS_STAT_INFO CA RMS: 1.379 ppm Count: 160 Average Difference: -0.254 +/- 1.359 ppm DATA CS_STAT_INFO CB RMS: 1.930 ppm Count: 147 Average Difference: -0.310 +/- 1.911 ppm DATA CS_STAT_INFO HN RMS: 0.644 ppm Count: 144 Average Difference: -0.171 +/- 0.623 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 3.970 3.970 4.484 -0.514 RESID 2 (A): CA 51.900 51.900 52.102 -0.202 RESID 2 (A): CB 20.300 20.300 18.530 1.770 RESID 3 (D): HA 4.730 4.730 4.650 0.080 RESID 3 (D): C 176.300 176.300 176.370 -0.070 RESID 3 (D): CA 53.600 53.600 53.852 -0.253 RESID 3 (D): CB 41.500 41.500 43.136 -1.636 RESID 4 (I): N 123.600 123.600 122.934 0.666 RESID 4 (I): HA 3.840 3.840 3.921 -0.081 RESID 4 (I): C 176.900 176.900 177.389 -0.489 RESID 4 (I): CA 63.800 63.800 63.104 0.696 RESID 4 (I): CB 38.500 38.500 38.226 0.274 RESID 4 (I): H 8.430 8.430 8.509 -0.079 RESID 5 (I): N 120.000 120.000 120.354 -0.354 RESID 5 (I): HA 3.740 3.740 3.596 0.144 RESID 5 (I): C 179.400 179.400 177.550 1.850 RESID 5 (I): CA 64.200 64.200 63.424 0.776 RESID 5 (I): CB 35.800 35.800 36.488 -0.688 RESID 5 (I): H 7.840 7.840 7.914 -0.074 RESID 6 (A): N 124.500 124.500 120.748 3.752 RESID 6 (A): HA 4.100 4.100 4.055 0.045 RESID 6 (A): C 180.000 180.000 179.312 0.688 RESID 6 (A): CA 55.100 55.100 55.213 -0.113 RESID 6 (A): CB 18.500 18.500 18.130 0.370 RESID 6 (A): H 8.040 8.040 7.923 0.117 RESID 7 (R): N 119.200 119.200 117.247 1.953 RESID 7 (R): HA 4.090 4.090 4.150 -0.060 RESID 7 (R): C 179.800 179.800 177.594 2.206 RESID 7 (R): CA 59.200 59.200 58.247 0.953 RESID 7 (R): CB 30.000 30.000 29.718 0.282 RESID 7 (R): H 8.080 8.080 7.374 0.706 RESID 8 (L): N 120.100 120.100 118.796 1.304 RESID 8 (L): HA 4.100 4.100 4.305 -0.205 RESID 8 (L): C 179.400 179.400 179.172 0.228 RESID 8 (L): CA 58.100 58.100 56.646 1.454 RESID 8 (L): CB 41.000 41.000 42.288 -1.288 RESID 8 (L): H 8.220 8.220 7.875 0.345 RESID 9 (R): N 120.700 120.700 120.201 0.499 RESID 9 (R): HA 4.010 4.010 4.168 -0.158 RESID 9 (R): C 180.800 180.800 178.037 2.763 RESID 9 (R): CA 59.800 59.800 58.733 1.067 RESID 9 (R): CB 29.800 29.800 29.540 0.260 RESID 9 (R): H 8.010 8.010 8.075 -0.065 RESID 10 (E): N 119.700 119.700 118.297 1.403 RESID 10 (E): HA 4.150 4.150 4.298 -0.148 RESID 10 (E): C 176.900 176.900 176.880 0.020 RESID 10 (E): CA 58.700 58.700 57.266 1.434 RESID 10 (E): CB 29.400 29.400 28.768 0.632 RESID 10 (E): H 7.970 7.970 8.090 -0.120 RESID 11 (D): N 117.800 117.800 119.406 -1.606 RESID 11 (D): HA 5.210 5.210 4.612 0.598 RESID 11 (D): C 177.000 177.000 176.557 0.443 RESID 11 (D): CA 53.300 53.300 53.796 -0.496 RESID 11 (D): CB 42.700 42.700 40.599 2.102 RESID 11 (D): H 7.630 7.630 7.567 0.063 RESID 12 (G): N 107.600 107.600 107.425 0.175 RESID 12 (G): C 173.800 173.800 174.647 -0.847 RESID 12 (G): CA 47.600 47.600 45.847 1.753 RESID 12 (G): H 8.010 8.010 7.841 0.169 RESID 13 (I): N 120.200 120.200 119.936 0.264 RESID 13 (I): HA 4.880 4.880 4.088 0.792 RESID 13 (I): C 175.000 175.000 173.891 1.109 RESID 13 (I): CA 60.400 60.400 60.509 -0.109 RESID 13 (I): CB 40.900 40.900 38.701 2.199 RESID 13 (I): H 8.000 8.000 7.491 0.509 RESID 14 (Q): N 126.100 126.100 121.374 4.726 RESID 14 (Q): HA 4.570 4.570 4.536 0.034 RESID 14 (Q): C 174.900 174.900 173.694 1.206 RESID 14 (Q): CA 54.100 54.100 54.651 -0.551 RESID 14 (Q): CB 29.700 29.700 32.272 -2.571 RESID 14 (Q): H 9.130 9.130 8.027 1.103 RESID 15 (K): N 127.900 127.900 124.726 3.174 RESID 15 (K): HA 4.690 4.690 3.018 1.672 RESID 15 (K): C 174.600 174.600 175.523 -0.923 RESID 15 (K): CA 55.500 55.500 54.713 0.787 RESID 15 (K): CB 34.900 34.900 32.801 2.099 RESID 15 (K): H 8.670 8.670 8.159 0.511 RESID 16 (R): N 128.000 128.000 123.947 4.053 RESID 16 (R): HA 4.470 4.470 4.355 0.115 RESID 16 (R): C 174.900 174.900 174.060 0.840 RESID 16 (R): CA 55.000 55.000 55.499 -0.499 RESID 16 (R): CB 33.300 33.300 32.851 0.449 RESID 16 (R): H 8.800 8.800 8.262 0.538 RESID 17 (V): N 127.300 127.300 125.914 1.386 RESID 17 (V): HA 3.640 3.640 4.140 -0.500 RESID 17 (V): C 175.400 175.400 175.401 -0.001 RESID 17 (V): CA 64.700 64.700 61.353 3.347 RESID 17 (V): CB 31.600 31.600 33.362 -1.762 RESID 17 (V): H 9.080 9.080 8.419 0.660 RESID 18 (I): N 131.000 131.000 127.998 3.002 RESID 18 (I): HA 3.990 3.990 3.967 0.023 RESID 18 (I): C 175.800 175.800 176.531 -0.731 RESID 18 (I): CA 61.900 61.900 63.544 -1.644 RESID 18 (I): CB 38.300 38.300 38.542 -0.242 RESID 18 (I): H 8.860 8.860 8.685 0.175 RESID 19 (Q): N 120.600 120.600 118.846 1.754 RESID 19 (Q): HA 4.570 4.570 4.561 0.009 RESID 19 (Q): C 174.200 174.200 174.483 -0.283 RESID 19 (Q): CA 54.700 54.700 54.416 0.284 RESID 19 (Q): CB 33.400 33.400 30.331 3.069 RESID 19 (Q): H 8.260 8.260 7.714 0.546 RESID 20 (E): N 126.600 126.600 126.627 -0.027 RESID 20 (E): HA 4.150 4.150 4.233 -0.083 RESID 20 (E): C 177.800 177.800 176.594 1.206 RESID 20 (E): CA 57.100 57.100 56.419 0.681 RESID 20 (E): CB 30.100 30.100 29.983 0.117 RESID 20 (E): H 8.880 8.880 8.884 -0.004 RESID 21 (G): N 109.100 109.100 112.704 -3.604 RESID 21 (G): C 171.600 171.600 174.080 -2.480 RESID 21 (G): CA 43.600 43.600 44.811 -1.211 RESID 21 (G): H 9.540 9.540 8.077 1.463 RESID 22 (R): N 117.200 117.200 120.550 -3.350 RESID 22 (R): HA 4.690 4.690 4.579 0.111 RESID 22 (R): C 176.200 176.200 176.417 -0.217 RESID 22 (R): CA 54.400 54.400 55.262 -0.862 RESID 22 (R): CB 33.200 33.200 31.652 1.548 RESID 22 (R): H 8.500 8.500 7.855 0.645 RESID 23 (G): N 108.200 108.200 113.794 -5.594 RESID 23 (G): C 174.100 174.100 173.351 0.749 RESID 23 (G): CA 45.100 45.100 45.178 -0.078 RESID 23 (G): H 8.600 8.600 8.578 0.022 RESID 24 (E): N 120.000 120.000 120.219 -0.219 RESID 24 (E): HA 4.420 4.420 4.443 -0.023 RESID 24 (E): C 177.000 177.000 174.948 2.052 RESID 24 (E): CA 54.800 54.800 54.852 -0.052 RESID 24 (E): CB 30.900 30.900 32.282 -1.382 RESID 24 (E): H 8.510 8.510 8.507 0.003 RESID 25 (L): N 126.400 126.400 124.457 1.943 RESID 25 (L): HA 4.300 4.300 4.597 -0.297 RESID 25 (L): C 175.000 175.000 175.895 -0.895 RESID 25 (L): CA 54.100 54.100 53.452 0.648 RESID 25 (L): CB 42.200 42.200 42.538 -0.338 RESID 25 (L): H 8.830 8.830 8.500 0.330 RESID 26 (P): HA 4.210 4.210 4.601 -0.391 RESID 26 (P): C 173.800 173.800 176.960 -3.160 RESID 26 (P): CA 62.400 62.400 62.194 0.207 RESID 26 (P): CB 31.300 31.300 32.831 -1.531 RESID 27 (D): N 118.700 118.700 119.130 -0.430 RESID 27 (D): HA 4.520 4.520 4.539 -0.019 RESID 27 (D): C 176.800 176.800 176.861 -0.061 RESID 27 (D): CA 54.000 54.000 56.385 -2.385 RESID 27 (D): CB 40.300 40.300 41.298 -0.998 RESID 27 (D): H 8.240 8.240 8.208 0.032 RESID 28 (F): N 119.300 119.300 116.107 3.193 RESID 28 (F): HA 4.010 4.010 4.095 -0.085 RESID 28 (F): C 174.800 174.800 173.854 0.946 RESID 28 (F): CA 60.100 60.100 59.045 1.055 RESID 28 (F): CB 38.300 38.300 36.890 1.410 RESID 28 (F): H 8.030 8.030 8.359 -0.329 RESID 29 (Q): N 117.700 117.700 118.019 -0.319 RESID 29 (Q): HA 4.420 4.420 4.685 -0.265 RESID 29 (Q): C 176.000 176.000 174.803 1.197 RESID 29 (Q): CA 55.000 55.000 53.893 1.107 RESID 29 (Q): CB 31.200 31.200 32.607 -1.407 RESID 29 (Q): H 8.220 8.220 7.504 0.716 RESID 30 (D): N 123.300 123.300 119.383 3.917 RESID 30 (D): HA 4.180 4.180 4.417 -0.237 RESID 30 (D): C 177.000 177.000 177.107 -0.107 RESID 30 (D): CA 56.600 56.600 54.948 1.652 RESID 30 (D): CB 40.100 40.100 39.626 0.474 RESID 30 (D): H 8.850 8.850 8.508 0.342 RESID 31 (G): N 110.900 110.900 112.429 -1.529 RESID 31 (G): C 175.500 175.500 172.929 2.571 RESID 31 (G): CA 45.100 45.100 44.850 0.250 RESID 31 (G): H 8.950 8.950 8.793 0.157 RESID 32 (T): N 123.400 123.400 114.849 8.551 RESID 32 (T): HA 4.430 4.430 4.262 0.168 RESID 32 (T): C 172.100 172.100 172.737 -0.637 RESID 32 (T): CA 65.600 65.600 61.313 4.287 RESID 32 (T): CB 69.400 69.400 70.859 -1.458 RESID 32 (T): H 8.600 8.600 7.344 1.256 RESID 33 (K): N 127.800 127.800 128.956 -1.156 RESID 33 (K): HA 5.040 5.040 4.371 0.669 RESID 33 (K): C 175.000 175.000 174.719 0.281 RESID 33 (K): CA 55.000 55.000 55.082 -0.082 RESID 33 (K): CB 34.600 34.600 32.613 1.987 RESID 33 (K): H 9.140 9.140 8.137 1.003 RESID 34 (A): N 134.600 134.600 131.301 3.299 RESID 34 (A): HA 5.330 5.330 4.741 0.589 RESID 34 (A): C 175.100 175.100 175.765 -0.665 RESID 34 (A): CA 50.500 50.500 50.834 -0.334 RESID 34 (A): CB 21.700 21.700 20.736 0.964 RESID 34 (A): H 9.570 9.570 8.620 0.950 RESID 35 (T): N 120.100 120.100 122.539 -2.439 RESID 35 (T): HA 5.370 5.370 4.994 0.376 RESID 35 (T): C 173.800 173.800 173.479 0.321 RESID 35 (T): CA 61.900 61.900 62.009 -0.109 RESID 35 (T): CB 69.700 69.700 69.557 0.143 RESID 35 (T): H 9.090 9.090 8.472 0.618 RESID 36 (F): N 122.200 122.200 123.196 -0.996 RESID 36 (F): HA 5.460 5.460 5.104 0.356 RESID 36 (F): C 173.200 173.200 172.852 0.348 RESID 36 (F): CA 55.500 55.500 56.090 -0.590 RESID 36 (F): CB 41.600 41.600 41.129 0.471 RESID 36 (F): H 8.810 8.810 8.056 0.754 RESID 37 (H): N 118.700 118.700 117.867 0.833 RESID 37 (H): HA 5.310 5.310 5.170 0.140 RESID 37 (H): C 175.600 175.600 175.173 0.427 RESID 37 (H): CA 55.300 55.300 56.354 -1.054 RESID 37 (H): CB 34.400 34.400 32.950 1.450 RESID 37 (H): H 8.740 8.740 8.926 -0.186 RESID 38 (Y): N 118.000 118.000 117.384 0.616 RESID 38 (Y): HA 6.240 6.240 5.212 1.028 RESID 38 (Y): C 174.000 174.000 173.304 0.696 RESID 38 (Y): CA 55.700 55.700 56.528 -0.828 RESID 38 (Y): CB 44.300 44.300 42.114 2.186 RESID 38 (Y): H 9.530 9.530 9.572 -0.042 RESID 39 (R): N 120.600 120.600 124.878 -4.278 RESID 39 (R): HA 5.360 5.360 4.545 0.815 RESID 39 (R): C 175.200 175.200 174.902 0.298 RESID 39 (R): CA 55.100 55.100 55.149 -0.049 RESID 39 (R): CB 34.700 34.700 33.536 1.164 RESID 39 (R): H 9.340 9.340 8.336 1.004 RESID 40 (T): N 123.200 123.200 119.362 3.838 RESID 40 (T): HA 5.480 5.480 4.736 0.744 RESID 40 (T): C 173.600 173.600 173.644 -0.044 RESID 40 (T): CA 61.300 61.300 60.583 0.717 RESID 40 (T): CB 70.100 70.100 68.580 1.520 RESID 40 (T): H 9.220 9.220 7.967 1.253 RESID 41 (L): N 128.300 128.300 122.094 6.206 RESID 41 (L): HA 5.280 5.280 5.087 0.193 RESID 41 (L): C 176.700 176.700 174.932 1.768 RESID 41 (L): CA 53.700 53.700 53.222 0.478 RESID 41 (L): CB 44.800 44.800 45.558 -0.758 RESID 41 (L): H 9.770 9.770 8.329 1.441 RESID 42 (H): N 118.700 118.700 119.748 -1.048 RESID 42 (H): HA 4.420 4.420 4.605 -0.185 RESID 42 (H): C 175.700 175.700 175.825 -0.125 RESID 42 (H): CA 57.600 57.600 57.833 -0.233 RESID 42 (H): CB 31.500 31.500 30.209 1.291 RESID 42 (H): H 8.230 8.230 8.719 -0.489 RESID 43 (S): N 115.100 115.100 120.763 -5.663 RESID 43 (S): HA 4.370 4.370 4.258 0.112 RESID 43 (S): C 174.800 174.800 175.320 -0.520 RESID 43 (S): CA 57.900 57.900 61.236 -3.337 RESID 43 (S): CB 63.300 63.300 63.323 -0.023 RESID 43 (S): H 8.740 8.740 9.049 -0.309 RESID 44 (D): N 120.800 120.800 117.830 2.970 RESID 44 (D): HA 4.610 4.610 4.810 -0.200 RESID 44 (D): C 176.200 176.200 176.214 -0.014 RESID 44 (D): CA 53.100 53.100 54.411 -1.311 RESID 44 (D): CB 40.900 40.900 42.086 -1.185 RESID 44 (D): H 8.020 8.020 8.609 -0.589 RESID 45 (D): N 118.700 118.700 120.229 -1.529 RESID 45 (D): HA 4.360 4.360 4.428 -0.068 RESID 45 (D): C 177.400 177.400 176.585 0.815 RESID 45 (D): CA 56.300 56.300 56.557 -0.257 RESID 45 (D): CB 40.500 40.500 41.248 -0.748 RESID 45 (D): H 8.140 8.140 8.517 -0.377 RESID 46 (E): N 118.700 118.700 118.678 0.022 RESID 46 (E): HA 4.120 4.120 4.291 -0.171 RESID 46 (E): C 177.300 177.300 176.878 0.422 RESID 46 (E): CA 57.800 57.800 56.892 0.908 RESID 46 (E): CB 29.700 29.700 30.553 -0.853 RESID 46 (E): H 8.290 8.290 8.229 0.061 RESID 47 (G): N 109.200 109.200 107.775 1.425 RESID 47 (G): C 174.700 174.700 174.252 0.448 RESID 47 (G): CA 46.800 46.800 45.608 1.192 RESID 47 (G): H 8.000 8.000 8.457 -0.457 RESID 48 (T): N 117.500 117.500 113.009 4.491 RESID 48 (T): HA 3.940 3.940 4.418 -0.478 RESID 48 (T): C 174.500 174.500 173.639 0.861 RESID 48 (T): CA 64.200 64.200 60.255 3.945 RESID 48 (T): CB 68.800 68.800 70.249 -1.449 RESID 48 (T): H 8.730 8.730 7.469 1.261 RESID 49 (V): N 127.100 127.100 127.791 -0.691 RESID 49 (V): HA 4.180 4.180 4.032 0.148 RESID 49 (V): C 176.800 176.800 175.795 1.005 RESID 49 (V): CA 63.000 63.000 62.494 0.506 RESID 49 (V): CB 32.700 32.700 32.386 0.314 RESID 49 (V): H 8.560 8.560 8.482 0.078 RESID 50 (L): N 129.000 129.000 127.000 2.000 RESID 50 (L): HA 4.390 4.390 4.623 -0.233 RESID 50 (L): C 175.700 175.700 176.771 -1.071 RESID 50 (L): CA 57.000 57.000 55.862 1.138 RESID 50 (L): CB 44.200 44.200 42.848 1.352 RESID 50 (L): H 9.270 9.270 8.317 0.953 RESID 51 (D): N 113.700 113.700 119.725 -6.025 RESID 51 (D): HA 5.090 5.090 4.832 0.258 RESID 51 (D): C 174.300 174.300 173.648 0.652 RESID 51 (D): CA 54.500 54.500 53.613 0.887 RESID 51 (D): CB 48.400 48.400 44.582 3.818 RESID 51 (D): H 7.360 7.360 7.859 -0.499 RESID 52 (D): N 120.000 120.000 119.654 0.346 RESID 52 (D): HA 5.160 5.160 4.615 0.545 RESID 52 (D): C 177.000 177.000 175.127 1.873 RESID 52 (D): CA 53.300 53.300 53.535 -0.235 RESID 52 (D): CB 43.400 43.400 43.835 -0.435 RESID 52 (D): H 8.330 8.330 8.024 0.306 RESID 53 (S): N 123.900 123.900 119.824 4.076 RESID 53 (S): HA 4.430 4.430 4.738 -0.308 RESID 53 (S): C 177.300 177.300 176.299 1.001 RESID 53 (S): CA 62.700 62.700 59.044 3.656 RESID 53 (S): CB 61.200 61.200 65.184 -3.984 RESID 53 (S): H 8.930 8.930 8.224 0.706 RESID 54 (R): N 123.800 123.800 121.841 1.959 RESID 54 (R): HA 3.550 3.550 3.738 -0.188 RESID 54 (R): C 179.500 179.500 177.668 1.832 RESID 54 (R): CA 59.700 59.700 57.600 2.100 RESID 54 (R): CB 29.100 29.100 28.421 0.679 RESID 54 (R): H 8.430 8.430 7.818 0.612 RESID 55 (A): N 121.900 121.900 121.957 -0.057 RESID 55 (A): HA 4.100 4.100 4.088 0.012 RESID 55 (A): C 179.100 179.100 178.714 0.386 RESID 55 (A): CA 54.400 54.400 54.176 0.224 RESID 55 (A): CB 18.000 18.000 18.206 -0.206 RESID 55 (A): H 7.460 7.460 8.283 -0.823 RESID 56 (R): N 115.000 115.000 117.250 -2.250 RESID 56 (R): HA 4.430 4.430 4.256 0.174 RESID 56 (R): C 177.300 177.300 177.122 0.178 RESID 56 (R): CA 56.700 56.700 56.218 0.482 RESID 56 (R): CB 30.900 30.900 30.817 0.083 RESID 56 (R): H 7.490 7.490 7.660 -0.170 RESID 57 (G): N 106.700 106.700 106.202 0.498 RESID 57 (G): C 173.600 173.600 174.942 -1.342 RESID 57 (G): CA 46.000 46.000 45.361 0.639 RESID 57 (G): H 7.750 7.750 7.656 0.094 RESID 58 (K): N 120.200 120.200 121.058 -0.858 RESID 58 (K): HA 4.850 4.850 4.891 -0.041 RESID 58 (K): C 172.900 172.900 174.664 -1.764 RESID 58 (K): CA 53.800 53.800 52.734 1.066 RESID 58 (K): CB 34.400 34.400 33.377 1.023 RESID 58 (K): H 7.580 7.580 7.805 -0.225 RESID 59 (P): HA 4.050 4.050 4.248 -0.198 RESID 59 (P): C 175.700 175.700 176.542 -0.842 RESID 59 (P): CA 62.400 62.400 62.000 0.400 RESID 59 (P): CB 31.400 31.400 32.130 -0.730 RESID 60 (M): N 121.300 121.300 119.870 1.430 RESID 60 (M): HA 4.350 4.350 4.750 -0.400 RESID 60 (M): C 173.400 173.400 174.792 -1.392 RESID 60 (M): CA 53.600 53.600 54.097 -0.497 RESID 60 (M): CB 31.900 31.900 33.679 -1.780 RESID 60 (M): H 8.300 8.300 8.313 -0.013 RESID 61 (E): N 119.700 119.700 118.287 1.413 RESID 61 (E): HA 5.190 5.190 4.628 0.562 RESID 61 (E): C 175.200 175.200 175.169 0.031 RESID 61 (E): CA 54.000 54.000 55.634 -1.634 RESID 61 (E): CB 32.900 32.900 32.073 0.827 RESID 61 (E): H 7.480 7.480 8.252 -0.772 RESID 62 (L): N 124.200 124.200 126.413 -2.213 RESID 62 (L): HA 4.520 4.520 4.470 0.050 RESID 62 (L): C 174.200 174.200 174.461 -0.261 RESID 62 (L): CA 54.600 54.600 53.485 1.115 RESID 62 (L): CB 47.200 47.200 44.997 2.203 RESID 62 (L): H 9.000 9.000 8.719 0.281 RESID 63 (I): N 125.700 125.700 125.817 -0.117 RESID 63 (I): HA 4.860 4.860 4.368 0.492 RESID 63 (I): C 176.200 176.200 175.843 0.357 RESID 63 (I): CA 59.600 59.600 59.626 -0.026 RESID 63 (I): CB 37.600 37.600 38.531 -0.930 RESID 63 (I): H 8.710 8.710 8.380 0.330 RESID 64 (I): N 130.100 130.100 127.884 2.216 RESID 64 (I): HA 3.770 3.770 4.160 -0.390 RESID 64 (I): C 178.100 178.100 176.699 1.401 RESID 64 (I): CA 60.500 60.500 59.857 0.643 RESID 64 (I): CB 35.500 35.500 36.724 -1.224 RESID 64 (I): H 9.170 9.170 8.543 0.627 RESID 65 (G): N 117.300 117.300 116.379 0.921 RESID 65 (G): C 175.600 175.600 174.003 1.597 RESID 65 (G): CA 45.800 45.800 46.607 -0.807 RESID 65 (G): H 9.370 9.370 9.327 0.043 RESID 66 (K): N 119.500 119.500 118.444 1.056 RESID 66 (K): HA 4.500 4.500 4.419 0.081 RESID 66 (K): C 176.300 176.300 175.257 1.043 RESID 66 (K): CA 54.700 54.700 57.149 -2.449 RESID 66 (K): CB 31.000 31.000 33.552 -2.552 RESID 66 (K): H 7.900 7.900 8.204 -0.304 RESID 67 (K): N 119.100 119.100 121.345 -2.245 RESID 67 (K): HA 3.990 3.990 4.451 -0.461 RESID 67 (K): C 176.200 176.200 174.659 1.541 RESID 67 (K): CA 56.200 56.200 56.971 -0.771 RESID 67 (K): CB 28.800 28.800 32.491 -3.691 RESID 67 (K): H 9.080 9.080 7.969 1.111 RESID 68 (F): N 121.700 121.700 120.159 1.541 RESID 68 (F): HA 4.390 4.390 4.677 -0.287 RESID 68 (F): C 177.700 177.700 174.607 3.093 RESID 68 (F): CA 59.700 59.700 57.846 1.854 RESID 68 (F): CB 40.100 40.100 42.038 -1.938 RESID 68 (F): H 8.310 8.310 8.172 0.138 RESID 69 (K): N 122.800 122.800 123.668 -0.868 RESID 69 (K): HA 3.710 3.710 4.231 -0.521 RESID 69 (K): C 173.900 173.900 176.053 -2.153 RESID 69 (K): CA 58.200 58.200 57.250 0.950 RESID 69 (K): CB 32.500 32.500 32.606 -0.106 RESID 69 (K): H 7.030 7.030 7.869 -0.839 RESID 70 (L): N 117.500 117.500 122.882 -5.382 RESID 70 (L): HA 4.900 4.900 4.633 0.267 RESID 70 (L): CA 50.600 50.600 52.372 -1.772 RESID 70 (L): CB 42.900 42.900 43.338 -0.438 RESID 70 (L): H 5.740 5.740 7.788 -2.048 RESID 71 (P): HA 4.410 4.410 4.554 -0.144 RESID 71 (P): C 179.300 179.300 178.072 1.228 RESID 71 (P): CA 65.800 65.800 64.646 1.154 RESID 71 (P): CB 32.300 32.300 32.395 -0.096 RESID 72 (V): N 116.600 116.600 119.253 -2.653 RESID 72 (V): HA 4.030 4.030 3.803 0.227 RESID 72 (V): C 176.800 176.800 177.390 -0.590 RESID 72 (V): CA 64.200 64.200 66.051 -1.851 RESID 72 (V): CB 30.800 30.800 31.932 -1.132 RESID 72 (V): H 8.870 8.870 8.444 0.426 RESID 73 (W): N 119.900 119.900 119.252 0.648 RESID 73 (W): HA 4.200 4.200 4.292 -0.092 RESID 73 (W): C 177.700 177.700 178.267 -0.567 RESID 73 (W): CA 59.500 59.500 60.645 -1.145 RESID 73 (W): CB 28.300 28.300 28.584 -0.284 RESID 73 (W): H 7.800 7.800 8.519 -0.719 RESID 74 (E): N 118.000 118.000 117.079 0.921 RESID 74 (E): HA 3.590 3.590 4.091 -0.501 RESID 74 (E): C 177.100 177.100 178.909 -1.809 RESID 74 (E): CA 60.800 60.800 59.413 1.387 RESID 74 (E): CB 29.300 29.300 29.299 0.001 RESID 74 (E): H 7.320 7.320 8.133 -0.813 RESID 75 (T): N 114.400 114.400 116.207 -1.807 RESID 75 (T): HA 3.600 3.600 4.006 -0.406 RESID 75 (T): CA 66.100 66.100 66.182 -0.082 RESID 75 (T): CB 68.800 68.800 68.571 0.229 RESID 75 (T): H 7.450 7.450 7.557 -0.107 RESID 76 (I): N 112.600 112.600 121.340 -8.740 RESID 76 (I): H 7.830 7.830 8.269 -0.439 RESID 77 (V): N 122.300 122.300 114.439 7.861 RESID 77 (V): HA 3.040 3.040 3.825 -0.785 RESID 77 (V): C 175.700 175.700 177.063 -1.363 RESID 77 (V): CA 66.200 66.200 62.379 3.821 RESID 77 (V): CB 30.700 30.700 30.194 0.506 RESID 77 (V): H 7.720 7.720 7.568 0.152 RESID 78 (C): N 110.600 110.600 120.996 -10.396 RESID 78 (C): HA 2.130 2.130 3.296 -1.166 RESID 78 (C): C 172.800 172.800 175.583 -2.783 RESID 78 (C): CA 59.900 59.900 61.631 -1.731 RESID 78 (C): CB 26.100 26.100 27.344 -1.244 RESID 78 (C): H 6.270 6.270 7.735 -1.465 RESID 79 (T): N 106.300 106.300 110.690 -4.390 RESID 79 (T): HA 4.480 4.480 4.126 0.354 RESID 79 (T): C 174.400 174.400 174.433 -0.033 RESID 79 (T): CA 61.100 61.100 63.196 -2.096 RESID 79 (T): CB 70.800 70.800 68.904 1.896 RESID 79 (T): H 7.000 7.000 7.916 -0.916 RESID 80 (M): N 122.800 122.800 121.545 1.255 RESID 80 (M): HA 4.630 4.630 4.674 -0.044 RESID 80 (M): C 173.300 173.300 174.992 -1.692 RESID 80 (M): CA 56.500 56.500 55.085 1.415 RESID 80 (M): CB 35.800 35.800 34.578 1.222 RESID 80 (M): H 7.440 7.440 7.033 0.407 RESID 81 (R): N 115.000 115.000 120.186 -5.186 RESID 81 (R): HA 4.380 4.380 4.633 -0.253 RESID 81 (R): C 177.300 177.300 175.971 1.329 RESID 81 (R): CA 55.100 55.100 54.234 0.866 RESID 81 (R): CB 33.700 33.700 32.194 1.506 RESID 81 (R): H 7.260 7.260 8.278 -1.018 RESID 82 (E): N 119.400 119.400 120.155 -0.755 RESID 82 (E): HA 3.470 3.470 4.191 -0.721 RESID 82 (E): C 176.300 176.300 176.796 -0.496 RESID 82 (E): CA 60.100 60.100 58.411 1.689 RESID 82 (E): CB 30.100 30.100 28.733 1.367 RESID 82 (E): H 8.760 8.760 9.009 -0.249 RESID 83 (G): N 111.800 111.800 112.368 -0.568 RESID 83 (G): C 173.500 173.500 173.755 -0.255 RESID 83 (G): CA 45.500 45.500 44.957 0.543 RESID 83 (G): H 8.240 8.240 8.382 -0.142 RESID 84 (E): N 122.600 122.600 121.057 1.543 RESID 84 (E): HA 4.350 4.350 4.959 -0.609 RESID 84 (E): C 175.200 175.200 174.825 0.375 RESID 84 (E): CA 56.000 56.000 55.223 0.777 RESID 84 (E): CB 33.900 33.900 31.802 2.098 RESID 84 (E): H 7.890 7.890 7.848 0.042 RESID 85 (I): N 123.800 123.800 126.577 -2.777 RESID 85 (I): HA 5.160 5.160 4.640 0.520 RESID 85 (I): C 175.700 175.700 174.069 1.631 RESID 85 (I): CA 60.400 60.400 60.216 0.184 RESID 85 (I): CB 39.900 39.900 39.446 0.454 RESID 85 (I): H 8.840 8.840 8.484 0.356 RESID 86 (A): N 129.100 129.100 130.647 -1.547 RESID 86 (A): HA 4.880 4.880 4.850 0.030 RESID 86 (A): C 173.600 173.600 174.656 -1.056 RESID 86 (A): CA 50.800 50.800 50.762 0.038 RESID 86 (A): CB 24.200 24.200 22.568 1.632 RESID 86 (A): H 9.110 9.110 8.707 0.403 RESID 87 (Q): N 116.800 116.800 122.579 -5.779 RESID 87 (Q): HA 5.470 5.470 4.842 0.628 RESID 87 (Q): C 174.900 174.900 174.431 0.469 RESID 87 (Q): CA 53.600 53.600 53.680 -0.080 RESID 87 (Q): CB 31.800 31.800 30.459 1.341 RESID 87 (Q): H 8.720 8.720 8.023 0.697 RESID 88 (F): N 120.100 120.100 118.267 1.833 RESID 88 (F): HA 5.250 5.250 4.940 0.310 RESID 88 (F): C 174.300 174.300 172.944 1.356 RESID 88 (F): CA 55.600 55.600 57.258 -1.658 RESID 88 (F): CB 41.100 41.100 40.483 0.617 RESID 88 (F): H 9.050 9.050 7.540 1.510 RESID 89 (L): N 129.500 129.500 116.881 12.619 RESID 89 (L): HA 4.850 4.850 5.529 -0.679 RESID 89 (L): C 176.600 176.600 176.682 -0.082 RESID 89 (L): CA 55.200 55.200 53.831 1.369 RESID 89 (L): CB 42.300 42.300 42.866 -0.566 RESID 89 (L): H 9.000 9.000 8.656 0.344 RESID 90 (C): N 127.300 127.300 119.543 7.757 RESID 90 (C): HA 5.130 5.130 4.828 0.302 RESID 90 (C): C 172.600 172.600 173.966 -1.366 RESID 90 (C): CA 58.800 58.800 57.912 0.888 RESID 90 (C): CB 30.500 30.500 31.863 -1.363 RESID 90 (C): H 9.210 9.210 8.194 1.016 RESID 91 (D): N 119.900 119.900 122.312 -2.412 RESID 91 (D): HA 4.520 4.520 4.711 -0.191 RESID 91 (D): C 175.900 175.900 178.207 -2.307 RESID 91 (D): CA 54.600 54.600 54.786 -0.186 RESID 91 (D): CB 43.000 43.000 42.692 0.308 RESID 91 (D): H 8.410 8.410 8.726 -0.316 RESID 92 (I): N 118.600 118.600 122.685 -4.085 RESID 92 (I): HA 3.480 3.480 3.810 -0.330 RESID 92 (I): C 177.900 177.900 177.077 0.823 RESID 92 (I): CA 65.500 65.500 63.814 1.686 RESID 92 (I): CB 38.800 38.800 37.638 1.162 RESID 92 (I): H 8.300 8.300 8.462 -0.162 RESID 93 (K): N 116.400 116.400 118.905 -2.505 RESID 93 (K): HA 4.110 4.110 3.945 0.165 RESID 93 (K): C 177.500 177.500 177.976 -0.476 RESID 93 (K): CA 58.800 58.800 58.764 0.036 RESID 93 (K): CB 30.800 30.800 31.916 -1.116 RESID 93 (K): H 8.560 8.560 7.750 0.810 RESID 94 (H): N 115.700 115.700 116.045 -0.345 RESID 94 (H): HA 4.780 4.780 4.678 0.102 RESID 94 (H): C 178.400 178.400 176.905 1.495 RESID 94 (H): CA 57.800 57.800 58.131 -0.331 RESID 94 (H): CB 33.600 33.600 31.812 1.788 RESID 94 (H): H 7.880 7.880 7.878 0.003 RESID 95 (V): N 108.600 108.600 117.264 -8.664 RESID 95 (V): HA 4.800 4.800 4.302 0.498 RESID 95 (V): C 177.100 177.100 177.130 -0.030 RESID 95 (V): CA 61.100 61.100 62.320 -1.220 RESID 95 (V): CB 32.800 32.800 30.747 2.053 RESID 95 (V): H 8.160 8.160 7.645 0.515 RESID 96 (V): N 125.000 125.000 122.171 2.829 RESID 96 (V): HA 3.990 3.990 3.851 0.139 RESID 96 (V): C 177.500 177.500 176.152 1.348 RESID 96 (V): CA 65.800 65.800 65.934 -0.134 RESID 96 (V): CB 32.200 32.200 31.862 0.338 RESID 96 (V): H 7.440 7.440 7.593 -0.153 RESID 97 (L): N 116.800 116.800 113.372 3.428 RESID 97 (L): HA 4.530 4.530 4.607 -0.077 RESID 97 (L): C 177.300 177.300 177.312 -0.012 RESID 97 (L): CA 54.600 54.600 53.900 0.700 RESID 97 (L): CB 42.000 42.000 41.371 0.629 RESID 97 (L): H 8.590 8.590 7.837 0.753 RESID 98 (Y): N 119.500 119.500 123.835 -4.335 RESID 98 (Y): HA 3.860 3.860 4.253 -0.393 RESID 98 (Y): C 172.100 172.100 174.347 -2.247 RESID 98 (Y): CA 64.900 64.900 63.961 0.939 RESID 98 (Y): CB 36.900 36.900 35.911 0.989 RESID 98 (Y): H 8.180 8.180 7.672 0.508 RESID 99 (P): HA 4.000 4.000 4.074 -0.074 RESID 99 (P): C 176.800 176.800 177.254 -0.454 RESID 99 (P): CA 67.400 67.400 65.095 2.305 RESID 99 (P): CB 31.100 31.100 31.212 -0.112 RESID 100 (L): N 114.900 114.900 117.260 -2.360 RESID 100 (L): HA 3.930 3.930 4.190 -0.260 RESID 100 (L): C 179.800 179.800 178.463 1.337 RESID 100 (L): CA 58.000 58.000 57.153 0.847 RESID 100 (L): CB 42.200 42.200 41.717 0.483 RESID 100 (L): H 6.990 6.990 6.911 0.079 RESID 101 (V): N 120.400 120.400 118.601 1.799 RESID 101 (V): HA 3.420 3.420 3.572 -0.152 RESID 101 (V): C 178.200 178.200 177.625 0.575 RESID 101 (V): CA 65.800 65.800 64.727 1.073 RESID 101 (V): CB 31.900 31.900 30.776 1.123 RESID 101 (V): H 7.650 7.650 7.696 -0.046 RESID 102 (A): N 123.400 123.400 123.397 0.003 RESID 102 (A): HA 3.690 3.690 3.754 -0.064 RESID 102 (A): C 179.600 179.600 178.561 1.039 RESID 102 (A): CA 55.000 55.000 54.989 0.011 RESID 102 (A): CB 18.100 18.100 18.119 -0.019 RESID 102 (A): H 9.090 9.090 7.904 1.186 RESID 103 (K): N 117.600 117.600 113.961 3.639 RESID 103 (K): HA 3.460 3.460 4.202 -0.742 RESID 103 (K): C 178.300 178.300 176.038 2.262 RESID 103 (K): CA 60.700 60.700 56.528 4.172 RESID 103 (K): CB 32.200 32.200 31.028 1.172 RESID 103 (K): H 7.570 7.570 8.507 -0.937 RESID 104 (S): N 113.800 113.800 112.979 0.821 RESID 104 (S): HA 4.350 4.350 4.458 -0.108 RESID 104 (S): C 176.600 176.600 174.578 2.022 RESID 104 (S): CA 61.500 61.500 59.772 1.728 RESID 104 (S): CB 63.000 63.000 65.183 -2.183 RESID 104 (S): H 7.170 7.170 7.654 -0.484 RESID 105 (L): N 121.800 121.800 121.963 -0.163 RESID 105 (L): HA 4.200 4.200 4.048 0.152 RESID 105 (L): C 179.700 179.700 177.577 2.123 RESID 105 (L): CA 57.400 57.400 57.822 -0.422 RESID 105 (L): CB 41.200 41.200 41.687 -0.487 RESID 105 (L): H 8.010 8.010 8.219 -0.209 RESID 106 (R): N 118.200 118.200 118.976 -0.776 RESID 106 (R): HA 4.090 4.090 4.242 -0.152 RESID 106 (R): C 177.500 177.500 177.152 0.348 RESID 106 (R): CA 58.800 58.800 58.066 0.734 RESID 106 (R): CB 31.100 31.100 30.390 0.710 RESID 106 (R): H 8.140 8.140 7.696 0.444 RESID 107 (N): N 117.900 117.900 116.204 1.696 RESID 107 (N): HA 4.690 4.690 4.234 0.456 RESID 107 (N): C 176.200 176.200 177.504 -1.304 RESID 107 (N): CA 54.200 54.200 55.515 -1.315 RESID 107 (N): CB 38.400 38.400 37.980 0.420 RESID 107 (N): H 7.780 7.780 8.315 -0.535 RESID 108 (I): N 120.800 120.800 121.669 -0.869 RESID 108 (I): HA 4.100 4.100 4.046 0.054 RESID 108 (I): C 176.800 176.800 178.294 -1.494 RESID 108 (I): CA 62.700 62.700 62.880 -0.180 RESID 108 (I): CB 38.500 38.500 36.280 2.220 RESID 108 (I): H 8.040 8.040 8.071 -0.031 RESID 109 (A): N 125.800 125.800 120.871 4.929 RESID 109 (A): HA 4.370 4.370 4.108 0.262 RESID 109 (A): C 177.900 177.900 179.040 -1.140 RESID 109 (A): CA 53.100 53.100 53.973 -0.873 RESID 109 (A): CB 19.200 19.200 18.392 0.808 RESID 109 (A): H 8.110 8.110 7.522 0.588 RESID 110 (V): N 116.500 116.500 117.314 -0.814 RESID 110 (V): HA 4.240 4.240 3.809 0.431 RESID 110 (V): C 176.700 176.700 176.656 0.044 RESID 110 (V): CA 62.300 62.300 64.526 -2.227 RESID 110 (V): CB 32.500 32.500 32.419 0.081 RESID 110 (V): H 7.900 7.900 7.588 0.312 RESID 111 (G): N 111.700 111.700 105.645 6.055 RESID 111 (G): C 174.000 174.000 173.560 0.440 RESID 111 (G): CA 45.500 45.500 45.347 0.153 RESID 111 (G): H 8.300 8.300 7.477 0.823 RESID 112 (K): N 120.400 120.400 123.656 -3.256 RESID 112 (K): HA 4.350 4.350 4.636 -0.286 RESID 112 (K): C 176.000 176.000 175.182 0.818 RESID 112 (K): CA 55.800 55.800 56.224 -0.424 RESID 112 (K): CB 33.500 33.500 33.412 0.088 RESID 112 (K): H 8.140 8.140 8.212 -0.072 RESID 113 (D): N 123.200 123.200 122.267 0.933 RESID 113 (D): HA 4.840 4.840 4.973 -0.133 RESID 113 (D): C 175.500 175.500 174.578 0.922 RESID 113 (D): CA 52.300 52.300 51.294 1.006 RESID 113 (D): CB 41.600 41.600 43.693 -2.093 RESID 113 (D): H 8.490 8.490 8.326 0.164 RESID 114 (P): HA 4.410 4.410 4.279 0.131 RESID 114 (P): C 177.400 177.400 177.787 -0.387 RESID 114 (P): CA 64.000 64.000 64.777 -0.777 RESID 114 (P): CB 32.200 32.200 32.518 -0.318 RESID 115 (L): N 119.800 119.800 117.736 2.064 RESID 115 (L): HA 4.290 4.290 4.289 0.001 RESID 115 (L): C 177.700 177.700 178.109 -0.409 RESID 115 (L): CA 55.000 55.000 56.048 -1.048 RESID 115 (L): CB 41.500 41.500 42.001 -0.501 RESID 115 (L): H 8.420 8.420 7.714 0.706 RESID 116 (E): N 121.000 121.000 116.885 4.115 RESID 116 (E): HA 4.120 4.120 4.068 0.052 RESID 116 (E): C 177.400 177.400 176.112 1.288 RESID 116 (E): CA 57.700 57.700 56.443 1.257 RESID 116 (E): CB 30.000 30.000 29.741 0.259 RESID 116 (E): H 7.960 7.960 8.408 -0.448 RESID 117 (G): N 110.400 110.400 108.301 2.099 RESID 117 (G): C 174.500 174.500 173.371 1.129 RESID 117 (G): CA 45.600 45.600 45.045 0.555 RESID 117 (G): H 8.530 8.530 8.092 0.438 RESID 118 (Q): N 119.200 119.200 118.796 0.404 RESID 118 (Q): HA 4.350 4.350 4.401 -0.051 RESID 118 (Q): CA 56.000 56.000 54.924 1.076 RESID 118 (Q): CB 29.500 29.500 29.347 0.153 RESID 118 (Q): H 8.110 8.110 8.352 -0.242 RESID 120 (H): HA 4.490 4.490 4.300 0.190 RESID 120 (H): CA 59.000 59.000 56.476 2.524 RESID 120 (H): CB 28.200 28.200 29.129 -0.929 RESID 121 (C): C 177.700 177.700 175.818 1.882 RESID 122 (C): N 120.900 120.900 122.600 -1.700 RESID 122 (C): HA 4.700 4.700 4.642 0.058 RESID 122 (C): CA 52.200 52.200 58.974 -6.774 RESID 122 (C): CB 42.600 42.600 26.142 16.458 RESID 122 (C): H 8.020 8.020 8.244 -0.224 RESID 123 (G): C 174.200 174.200 173.450 0.750 RESID 123 (G): CA 45.400 45.400 45.153 0.247 RESID 124 (V): N 119.700 119.700 125.058 -5.358 RESID 124 (V): HA 4.070 4.070 4.100 -0.030 RESID 124 (V): C 176.300 176.300 174.590 1.710 RESID 124 (V): CA 62.800 62.800 62.097 0.703 RESID 124 (V): CB 32.600 32.600 30.202 2.398 RESID 124 (V): H 8.040 8.040 8.315 -0.275 RESID 125 (A): N 126.900 126.900 130.166 -3.266 RESID 125 (A): HA 4.240 4.240 4.599 -0.359 RESID 125 (A): C 177.800 177.800 176.540 1.260 RESID 125 (A): CA 53.000 53.000 51.649 1.351 RESID 125 (A): CB 19.000 19.000 20.674 -1.674 RESID 125 (A): H 8.420 8.420 7.924 0.496 RESID 126 (Q): N 118.900 118.900 123.099 -4.199 RESID 126 (Q): HA 4.270 4.270 4.439 -0.169 RESID 126 (Q): CA 56.200 56.200 55.289 0.911 RESID 126 (Q): CB 29.400 29.400 29.861 -0.461 RESID 126 (Q): H 8.220 8.220 8.395 -0.175 RESID 128 (R): HA 4.290 4.290 4.480 -0.190 RESID 128 (R): C 176.300 176.300 175.992 0.308 RESID 128 (R): CA 56.500 56.500 55.828 0.672 RESID 128 (R): CB 31.100 31.100 30.517 0.583 RESID 129 (E): N 121.400 121.400 123.299 -1.899 RESID 129 (E): HA 4.200 4.200 4.524 -0.324 RESID 129 (E): CA 56.900 56.900 55.484 1.416 RESID 129 (E): CB 30.300 30.300 30.950 -0.649 RESID 129 (E): H 8.450 8.450 8.683 -0.233 RESID 130 (H): HA 4.620 4.620 4.387 0.233 RESID 130 (H): CA 56.400 56.400 56.242 0.158 RESID 130 (H): CB 31.200 31.200 30.225 0.975 RESID 131 (S): HA 4.610 4.610 4.405 0.205 RESID 131 (S): CA 58.300 58.300 58.380 -0.080 RESID 131 (S): CB 61.900 61.900 64.995 -3.095 RESID 132 (S): HA 4.520 4.520 4.649 -0.129 RESID 132 (S): C 175.400 175.400 174.435 0.965 RESID 132 (S): CA 58.200 58.200 57.513 0.687 RESID 132 (S): CB 63.900 63.900 65.431 -1.531 RESID 133 (L): N 126.800 126.800 122.449 4.351 RESID 133 (L): HA 4.350 4.350 4.407 -0.057 RESID 133 (L): C 178.000 178.000 177.337 0.663 RESID 133 (L): CA 55.600 55.600 55.337 0.263 RESID 133 (L): CB 42.500 42.500 40.565 1.935 RESID 133 (L): H 9.620 9.620 8.564 1.056 RESID 134 (G): N 108.200 108.200 102.112 6.088 RESID 134 (G): C 173.200 173.200 172.950 0.250 RESID 134 (G): CA 45.200 45.200 44.998 0.202 RESID 134 (G): H 8.670 8.670 7.795 0.875 RESID 135 (H): N 117.400 117.400 117.477 -0.077 RESID 135 (H): HA 4.800 4.800 4.286 0.514 RESID 135 (H): CA 54.800 54.800 55.858 -1.058 RESID 135 (H): CB 33.400 33.400 28.865 4.535 RESID 135 (H): H 7.460 7.460 8.156 -0.696 RESID 136 (A): HA 4.220 4.220 4.145 0.075 RESID 136 (A): C 179.700 179.700 178.088 1.612 RESID 136 (A): CA 55.600 55.600 53.995 1.605 RESID 136 (A): CB 18.500 18.500 19.131 -0.631 RESID 137 (D): N 117.900 117.900 118.181 -0.281 RESID 137 (D): HA 4.380 4.380 4.596 -0.216 RESID 137 (D): C 179.100 179.100 177.811 1.289 RESID 137 (D): CA 56.000 56.000 56.967 -0.967 RESID 137 (D): CB 38.000 38.000 41.316 -3.316 RESID 137 (D): H 9.040 9.040 8.467 0.573 RESID 138 (L): N 123.000 123.000 116.393 6.607 RESID 138 (L): HA 4.200 4.200 4.539 -0.339 RESID 138 (L): C 178.800 178.800 178.524 0.276 RESID 138 (L): CA 57.000 57.000 56.843 0.157 RESID 138 (L): CB 41.300 41.300 42.109 -0.809 RESID 138 (L): H 7.980 7.980 7.636 0.344 RESID 139 (D): N 120.800 120.800 120.209 0.591 RESID 139 (D): HA 4.480 4.480 4.491 -0.011 RESID 139 (D): C 179.200 179.200 177.660 1.540 RESID 139 (D): CA 57.700 57.700 56.508 1.192 RESID 139 (D): CB 39.800 39.800 41.044 -1.244 RESID 139 (D): H 8.560 8.560 8.120 0.440 RESID 140 (A): N 122.100 122.100 120.904 1.196 RESID 140 (A): HA 4.190 4.190 4.112 0.078 RESID 140 (A): C 180.500 180.500 179.206 1.294 RESID 140 (A): CA 55.200 55.200 54.617 0.583 RESID 140 (A): CB 17.900 17.900 18.523 -0.624 RESID 140 (A): H 7.930 7.930 7.688 0.242 RESID 141 (L): N 119.100 119.100 116.655 2.445 RESID 141 (L): HA 4.180 4.180 4.305 -0.125 RESID 141 (L): C 178.400 178.400 178.454 -0.054 RESID 141 (L): CA 56.900 56.900 56.699 0.201 RESID 141 (L): CB 42.200 42.200 41.750 0.450 RESID 141 (L): H 7.390 7.390 7.390 -0.000 RESID 142 (Q): N 117.100 117.100 115.654 1.446 RESID 142 (Q): HA 4.110 4.110 4.032 0.078 RESID 142 (Q): C 177.900 177.900 177.946 -0.046 RESID 142 (Q): CA 58.600 58.600 57.965 0.635 RESID 142 (Q): CB 28.800 28.800 28.813 -0.013 RESID 142 (Q): H 8.040 8.040 8.216 -0.176 RESID 143 (Q): N 115.000 115.000 116.470 -1.470 RESID 143 (Q): HA 4.150 4.150 4.308 -0.158 RESID 143 (Q): C 176.100 176.100 175.826 0.274 RESID 143 (Q): CA 57.200 57.200 56.472 0.728 RESID 143 (Q): CB 29.400 29.400 29.798 -0.398 RESID 143 (Q): H 7.480 7.480 8.289 -0.809 RESID 144 (N): N 116.000 116.000 116.863 -0.863 RESID 144 (N): HA 5.110 5.110 5.124 -0.014 RESID 144 (N): C 169.800 169.800 172.887 -3.087 RESID 144 (N): CA 51.100 51.100 50.847 0.253 RESID 144 (N): CB 39.700 39.700 40.167 -0.467 RESID 144 (N): H 7.690 7.690 7.962 -0.272 RESID 145 (P): HA 4.580 4.580 4.758 -0.178 RESID 145 (P): C 176.200 176.200 175.993 0.207 RESID 145 (P): CA 64.200 64.200 62.980 1.220 RESID 145 (P): CB 32.700 32.700 32.636 0.063 RESID 146 (Q): N 118.600 118.600 121.772 -3.172 RESID 146 (Q): HA 4.810 4.810 4.828 -0.018 RESID 146 (Q): CA 53.000 53.000 52.705 0.295 RESID 146 (Q): CB 32.200 32.200 32.276 -0.076 RESID 146 (Q): H 8.190 8.190 8.126 0.064 RESID 147 (P): HA 4.410 4.410 4.647 -0.237 RESID 147 (P): C 176.200 176.200 175.684 0.516 RESID 147 (P): CA 63.700 63.700 62.919 0.782 RESID 147 (P): CB 32.300 32.300 32.203 0.097 RESID 148 (L): N 118.100 118.100 123.246 -5.146 RESID 148 (L): HA 4.850 4.850 4.486 0.364 RESID 148 (L): C 175.000 175.000 177.097 -2.097 RESID 148 (L): CA 52.500 52.500 53.270 -0.770 RESID 148 (L): CB 46.900 46.900 43.895 3.005 RESID 148 (L): H 7.210 7.210 8.187 -0.977 RESID 149 (I): N 119.200 119.200 120.941 -1.741 RESID 149 (I): HA 4.860 4.860 4.385 0.475 RESID 149 (I): C 175.500 175.500 175.105 0.395 RESID 149 (I): CA 59.500 59.500 59.644 -0.144 RESID 149 (I): CB 40.300 40.300 36.470 3.830 RESID 149 (I): H 8.430 8.430 8.559 -0.129 RESID 150 (F): N 122.900 122.900 127.973 -5.073 RESID 150 (F): HA 5.790 5.790 4.567 1.223 RESID 150 (F): C 174.900 174.900 174.691 0.209 RESID 150 (F): CA 56.100 56.100 56.506 -0.406 RESID 150 (F): CB 40.700 40.700 38.214 2.486 RESID 150 (F): H 8.870 8.870 8.651 0.219 RESID 151 (H): N 130.500 130.500 126.036 4.464 RESID 151 (H): HA 5.060 5.060 4.580 0.480 RESID 151 (H): C 174.500 174.500 174.301 0.199 RESID 151 (H): CA 56.500 56.500 55.037 1.463 RESID 151 (H): CB 32.900 32.900 30.113 2.787 RESID 151 (H): H 10.150 10.150 8.570 1.579 RESID 152 (M): N 125.100 125.100 126.852 -1.752 RESID 152 (M): HA 5.430 5.430 5.172 0.258 RESID 152 (M): C 174.000 174.000 174.542 -0.542 RESID 152 (M): CA 53.600 53.600 54.665 -1.065 RESID 152 (M): CB 37.400 37.400 35.740 1.660 RESID 152 (M): H 9.170 9.170 8.039 1.131 RESID 153 (E): N 122.400 122.400 123.470 -1.070 RESID 153 (E): HA 5.060 5.060 4.826 0.234 RESID 153 (E): C 175.200 175.200 174.899 0.301 RESID 153 (E): CA 53.900 53.900 55.259 -1.359 RESID 153 (E): CB 31.600 31.600 32.361 -0.761 RESID 153 (E): H 9.000 9.000 8.725 0.275 RESID 154 (M): N 125.100 125.100 127.430 -2.330 RESID 154 (M): HA 4.810 4.810 4.541 0.269 RESID 154 (M): C 175.900 175.900 175.054 0.846 RESID 154 (M): CA 55.000 55.000 56.816 -1.816 RESID 154 (M): CB 30.300 30.300 33.925 -3.625 RESID 154 (M): H 8.810 8.810 8.564 0.246 RESID 155 (L): N 132.100 132.100 122.815 9.285 RESID 155 (L): HA 4.530 4.530 4.746 -0.216 RESID 155 (L): C 177.700 177.700 176.661 1.039 RESID 155 (L): CA 56.800 56.800 55.058 1.742 RESID 155 (L): CB 42.100 42.100 43.034 -0.934 RESID 155 (L): H 9.290 9.290 8.208 1.082 RESID 156 (K): N 116.500 116.500 116.766 -0.266 RESID 156 (K): HA 4.670 4.670 4.551 0.119 RESID 156 (K): C 173.200 173.200 173.944 -0.744 RESID 156 (K): CA 56.000 56.000 55.285 0.715 RESID 156 (K): CB 36.300 36.300 36.796 -0.496 RESID 156 (K): H 7.920 7.920 7.907 0.013 RESID 157 (V): N 124.800 124.800 120.950 3.850 RESID 157 (V): HA 4.700 4.700 4.866 -0.166 RESID 157 (V): C 175.500 175.500 174.024 1.476 RESID 157 (V): CA 62.500 62.500 61.392 1.107 RESID 157 (V): CB 33.600 33.600 34.410 -0.810 RESID 157 (V): H 9.230 9.230 8.444 0.786 RESID 158 (E): N 126.300 126.300 128.506 -2.206 RESID 158 (E): HA 4.760 4.760 4.702 0.058 RESID 158 (E): C 175.000 175.000 175.000 0.000 RESID 158 (E): CA 54.600 54.600 54.492 0.108 RESID 158 (E): CB 34.000 34.000 33.215 0.785 RESID 158 (E): H 9.050 9.050 8.753 0.297 RESID 159 (S): N 120.600 120.600 119.514 1.086 RESID 159 (S): HA 4.430 4.430 4.731 -0.301 RESID 159 (S): C 171.900 171.900 172.643 -0.743 RESID 159 (S): CA 58.400 58.400 55.988 2.412 RESID 159 (S): CB 61.900 61.900 63.679 -1.779 RESID 159 (S): H 8.840 8.840 8.710 0.130 RESID 160 (P): HA 4.290 4.290 4.588 -0.298 RESID 160 (P): C 177.400 177.400 176.693 0.707 RESID 160 (P): CA 64.200 64.200 64.115 0.085 RESID 160 (P): CB 31.700 31.700 30.721 0.979 RESID 161 (G): N 110.400 110.400 114.319 -3.919 RESID 161 (G): C 175.600 175.600 175.144 0.456 RESID 161 (G): CA 45.400 45.400 45.500 -0.100 RESID 161 (G): H 8.440 8.440 8.467 -0.027 RESID 162 (T): N 108.200 108.200 117.317 -9.117 RESID 162 (T): HA 4.470 4.470 4.388 0.082 RESID 162 (T): C 173.400 173.400 174.824 -1.424 RESID 162 (T): CA 62.400 62.400 62.322 0.078 RESID 162 (T): CB 70.300 70.300 69.561 0.740 RESID 162 (T): H 7.600 7.600 8.005 -0.405 RESID 163 (Y): N 117.900 117.900 121.884 -3.984 RESID 163 (Y): HA 4.940 4.940 4.798 0.142 RESID 163 (Y): C 174.300 174.300 174.774 -0.474 RESID 163 (Y): CA 54.700 54.700 56.521 -1.821 RESID 163 (Y): CB 40.300 40.300 38.908 1.392 RESID 163 (Y): H 7.070 7.070 7.693 -0.623 RESID 164 (Q): N 121.900 121.900 122.843 -0.943 RESID 164 (Q): HA 4.260 4.260 4.225 0.035 RESID 164 (Q): C 175.500 175.500 174.761 0.739 RESID 164 (Q): CA 55.700 55.700 54.919 0.782 RESID 164 (Q): CB 29.500 29.500 29.824 -0.324 RESID 164 (Q): H 8.720 8.720 8.575 0.145 RESID 165 (Q): N 125.000 125.000 123.869 1.131 RESID 165 (Q): HA 4.390 4.390 4.541 -0.151 RESID 165 (Q): C 174.600 174.600 175.387 -0.787 RESID 165 (Q): CA 55.900 55.900 55.354 0.546 RESID 165 (Q): CB 30.200 30.200 30.163 0.037 RESID 165 (Q): H 8.640 8.640 8.193 0.447 N HA C CA CB H RESID 3 (D): ----- 0.080 -0.070 -0.253 -1.636 ----- RESID 4 (I): 0.666 -0.081 -0.489 0.696 0.274 -0.079 RESID 5 (I): -0.354 0.144 1.850 0.776 -0.688 -0.074 RESID 6 (A): 3.752 0.045 0.688 -0.113 0.370 0.117 RESID 7 (R): 1.953 -0.060 2.206 0.953 0.282 0.706 RESID 8 (L): 1.304 -0.205 0.228 1.454 -1.288 0.345 RESID 9 (R): 0.499 -0.158 2.763 1.067 0.260 -0.065 RESID 10 (E): 1.403 -0.148 0.020 1.434 0.632 -0.120 RESID 11 (D): -1.606 0.598 0.443 -0.496 2.102 0.063 RESID 12 (G): 0.175 ----- -0.847 1.753 ----- 0.169 RESID 13 (I): 0.264 0.792 1.109 -0.109 2.199 0.509 RESID 14 (Q): 4.726 0.034 1.206 -0.551 -2.571 1.103 RESID 15 (K): 3.174 1.672 -0.923 0.787 2.099 0.511 RESID 16 (R): 4.053 0.115 0.840 -0.499 0.449 0.538 RESID 17 (V): 1.386 -0.500 -0.001 3.347 -1.762 0.660 RESID 18 (I): 3.002 0.023 -0.731 -1.644 -0.242 0.175 RESID 19 (Q): 1.754 0.009 -0.283 0.284 3.069 0.546 RESID 20 (E): -0.027 -0.083 1.206 0.681 0.117 -0.004 RESID 21 (G): -3.604 ----- -2.480 -1.211 ----- 1.463 RESID 22 (R): -3.350 0.111 -0.217 -0.862 1.548 0.645 RESID 23 (G): -5.594 ----- 0.749 -0.078 ----- 0.022 RESID 24 (E): -0.219 -0.023 2.052 -0.052 -1.382 0.003 RESID 25 (L): 1.943 -0.297 -0.895 0.648 -0.338 0.330 RESID 26 (P): ----- -0.391 -3.160 0.207 -1.531 ----- RESID 27 (D): -0.430 -0.019 -0.061 -2.385 -0.998 0.032 RESID 28 (F): 3.193 -0.085 0.946 1.055 1.410 -0.329 RESID 29 (Q): -0.319 -0.265 1.197 1.107 -1.407 0.716 RESID 30 (D): 3.917 -0.237 -0.107 1.652 0.474 0.342 RESID 31 (G): -1.529 ----- 2.571 0.250 ----- 0.157 RESID 32 (T): 8.551 0.168 -0.637 4.287 -1.458 1.256 RESID 33 (K): -1.156 0.669 0.281 -0.082 1.987 1.003 RESID 34 (A): 3.299 0.589 -0.665 -0.334 0.964 0.950 RESID 35 (T): -2.439 0.376 0.321 -0.109 0.143 0.618 RESID 36 (F): -0.996 0.356 0.348 -0.590 0.471 0.754 RESID 37 (H): 0.833 0.140 0.427 -1.054 1.450 -0.186 RESID 38 (Y): 0.616 1.028 0.696 -0.828 2.186 -0.042 RESID 39 (R): -4.278 0.815 0.298 -0.049 1.164 1.004 RESID 40 (T): 3.838 0.744 -0.044 0.717 1.520 1.253 RESID 41 (L): 6.206 0.193 1.768 0.478 -0.758 1.441 RESID 42 (H): -1.048 -0.185 -0.125 -0.233 1.291 -0.489 RESID 43 (S): -5.663 0.112 -0.520 -3.337 -0.023 -0.309 RESID 44 (D): 2.970 -0.200 -0.014 -1.311 -1.185 -0.589 RESID 45 (D): -1.529 -0.068 0.815 -0.257 -0.748 -0.377 RESID 46 (E): 0.022 -0.171 0.422 0.908 -0.853 0.061 RESID 47 (G): 1.425 ----- 0.448 1.192 ----- -0.457 RESID 48 (T): 4.491 -0.478 0.861 3.945 -1.449 1.261 RESID 49 (V): -0.691 0.148 1.005 0.506 0.314 0.078 RESID 50 (L): 2.000 -0.233 -1.071 1.138 1.352 0.953 RESID 51 (D): -6.025 0.258 0.652 0.887 3.818 -0.499 RESID 52 (D): 0.346 0.545 1.873 -0.235 -0.435 0.306 RESID 53 (S): 4.076 -0.308 1.001 3.656 -3.984 0.706 RESID 54 (R): 1.959 -0.188 1.832 2.100 0.679 0.612 RESID 55 (A): -0.057 0.012 0.386 0.224 -0.206 -0.823 RESID 56 (R): -2.250 0.174 0.178 0.482 0.083 -0.170 RESID 57 (G): 0.498 ----- -1.342 0.639 ----- 0.094 RESID 58 (K): -0.858 -0.041 -1.764 1.066 1.023 -0.225 RESID 59 (P): ----- -0.198 -0.842 0.400 -0.730 ----- RESID 60 (M): 1.430 -0.400 -1.392 -0.497 -1.780 -0.013 RESID 61 (E): 1.413 0.562 0.031 -1.634 0.827 -0.772 RESID 62 (L): -2.213 0.050 -0.261 1.115 2.203 0.281 RESID 63 (I): -0.117 0.492 0.357 -0.026 -0.930 0.330 RESID 64 (I): 2.216 -0.390 1.401 0.643 -1.224 0.627 RESID 65 (G): 0.921 ----- 1.597 -0.807 ----- 0.043 RESID 66 (K): 1.056 0.081 1.043 -2.449 -2.552 -0.304 RESID 67 (K): -2.245 -0.461 1.541 -0.771 -3.691 1.111 RESID 68 (F): 1.541 -0.287 3.093 1.854 -1.938 0.138 RESID 69 (K): -0.868 -0.521 -2.153 0.950 -0.106 -0.839 RESID 70 (L): -5.382 0.267 ----- -1.772 -0.438 -2.048 RESID 71 (P): ----- -0.144 1.228 1.154 -0.096 ----- RESID 72 (V): -2.653 0.227 -0.590 -1.851 -1.132 0.426 RESID 73 (W): 0.648 -0.092 -0.567 -1.145 -0.284 -0.719 RESID 74 (E): 0.921 -0.501 -1.809 1.387 0.001 -0.813 RESID 75 (T): -1.807 -0.406 ----- -0.082 0.229 -0.107 RESID 76 (I): -8.740 ----- ----- ----- ----- -0.439 RESID 77 (V): 7.861 -0.785 -1.363 3.821 0.506 0.152 RESID 78 (C): -10.396 -1.166 -2.783 -1.731 -1.244 -1.465 RESID 79 (T): -4.390 0.354 -0.033 -2.096 1.896 -0.916 RESID 80 (M): 1.255 -0.044 -1.692 1.415 1.222 0.407 RESID 81 (R): -5.186 -0.253 1.329 0.866 1.506 -1.018 RESID 82 (E): -0.755 -0.721 -0.496 1.689 1.367 -0.249 RESID 83 (G): -0.568 ----- -0.255 0.543 ----- -0.142 RESID 84 (E): 1.543 -0.609 0.375 0.777 2.098 0.042 RESID 85 (I): -2.777 0.520 1.631 0.184 0.454 0.356 RESID 86 (A): -1.547 0.030 -1.056 0.038 1.632 0.403 RESID 87 (Q): -5.779 0.628 0.469 -0.080 1.341 0.697 RESID 88 (F): 1.833 0.310 1.356 -1.658 0.617 1.510 RESID 89 (L): 12.619 -0.679 -0.082 1.369 -0.566 0.344 RESID 90 (C): 7.757 0.302 -1.366 0.888 -1.363 1.016 RESID 91 (D): -2.412 -0.191 -2.307 -0.186 0.308 -0.316 RESID 92 (I): -4.085 -0.330 0.823 1.686 1.162 -0.162 RESID 93 (K): -2.505 0.165 -0.476 0.036 -1.116 0.810 RESID 94 (H): -0.345 0.102 1.495 -0.331 1.788 0.003 RESID 95 (V): -8.664 0.498 -0.030 -1.220 2.053 0.515 RESID 96 (V): 2.829 0.139 1.348 -0.134 0.338 -0.153 RESID 97 (L): 3.428 -0.077 -0.012 0.700 0.629 0.753 RESID 98 (Y): -4.335 -0.393 -2.247 0.939 0.989 0.508 RESID 99 (P): ----- -0.074 -0.454 2.305 -0.112 ----- RESID 100 (L): -2.360 -0.260 1.337 0.847 0.483 0.079 RESID 101 (V): 1.799 -0.152 0.575 1.073 1.123 -0.046 RESID 102 (A): 0.003 -0.064 1.039 0.011 -0.019 1.186 RESID 103 (K): 3.639 -0.742 2.262 4.172 1.172 -0.937 RESID 104 (S): 0.821 -0.108 2.022 1.728 -2.183 -0.484 RESID 105 (L): -0.163 0.152 2.123 -0.422 -0.487 -0.209 RESID 106 (R): -0.776 -0.152 0.348 0.734 0.710 0.444 RESID 107 (N): 1.696 0.456 -1.304 -1.315 0.420 -0.535 RESID 108 (I): -0.869 0.054 -1.494 -0.180 2.220 -0.031 RESID 109 (A): 4.929 0.262 -1.140 -0.873 0.808 0.588 RESID 110 (V): -0.814 0.431 0.044 -2.227 0.081 0.312 RESID 111 (G): 6.055 ----- 0.440 0.153 ----- 0.823 RESID 112 (K): -3.256 -0.286 0.818 -0.424 0.088 -0.072 RESID 113 (D): 0.933 -0.133 0.922 1.006 -2.093 0.164 RESID 114 (P): ----- 0.131 -0.387 -0.777 -0.318 ----- RESID 115 (L): 2.064 0.001 -0.409 -1.048 -0.501 0.706 RESID 116 (E): 4.115 0.052 1.288 1.257 0.259 -0.448 RESID 117 (G): 2.099 ----- 1.129 0.555 ----- 0.438 RESID 118 (Q): 0.404 -0.051 ----- 1.076 0.153 -0.242 RESID 120 (H): ----- 0.190 ----- 2.524 -0.929 ----- RESID 121 (C): ----- ----- 1.882 ----- ----- ----- RESID 122 (C): -1.700 0.058 ----- -6.774 16.458 -0.224 RESID 123 (G): ----- ----- 0.750 0.247 ----- ----- RESID 124 (V): -5.358 -0.030 1.710 0.703 2.398 -0.275 RESID 125 (A): -3.266 -0.359 1.260 1.351 -1.674 0.496 RESID 126 (Q): -4.199 -0.169 ----- 0.911 -0.461 -0.175 RESID 128 (R): ----- -0.190 0.308 0.672 0.583 ----- RESID 129 (E): -1.899 -0.324 ----- 1.416 -0.649 -0.233 RESID 130 (H): ----- 0.233 ----- 0.158 0.975 ----- RESID 131 (S): ----- 0.205 ----- -0.080 -3.095 ----- RESID 132 (S): ----- -0.129 0.965 0.687 -1.531 ----- RESID 133 (L): 4.351 -0.057 0.663 0.263 1.935 1.056 RESID 134 (G): 6.088 ----- 0.250 0.202 ----- 0.875 RESID 135 (H): -0.077 0.514 ----- -1.058 4.535 -0.696 RESID 136 (A): ----- 0.075 1.612 1.605 -0.631 ----- RESID 137 (D): -0.281 -0.216 1.289 -0.967 -3.316 0.573 RESID 138 (L): 6.607 -0.339 0.276 0.157 -0.809 0.344 RESID 139 (D): 0.591 -0.011 1.540 1.192 -1.244 0.440 RESID 140 (A): 1.196 0.078 1.294 0.583 -0.624 0.242 RESID 141 (L): 2.445 -0.125 -0.054 0.201 0.450 -0.000 RESID 142 (Q): 1.446 0.078 -0.046 0.635 -0.013 -0.176 RESID 143 (Q): -1.470 -0.158 0.274 0.728 -0.398 -0.809 RESID 144 (N): -0.863 -0.014 -3.087 0.253 -0.467 -0.272 RESID 145 (P): ----- -0.178 0.207 1.220 0.063 ----- RESID 146 (Q): -3.172 -0.018 ----- 0.295 -0.076 0.064 RESID 147 (P): ----- -0.237 0.516 0.782 0.097 ----- RESID 148 (L): -5.146 0.364 -2.097 -0.770 3.005 -0.977 RESID 149 (I): -1.741 0.475 0.395 -0.144 3.830 -0.129 RESID 150 (F): -5.073 1.223 0.209 -0.406 2.486 0.219 RESID 151 (H): 4.464 0.480 0.199 1.463 2.787 1.579 RESID 152 (M): -1.752 0.258 -0.542 -1.065 1.660 1.131 RESID 153 (E): -1.070 0.234 0.301 -1.359 -0.761 0.275 RESID 154 (M): -2.330 0.269 0.846 -1.816 -3.625 0.246 RESID 155 (L): 9.285 -0.216 1.039 1.742 -0.934 1.082 RESID 156 (K): -0.266 0.119 -0.744 0.715 -0.496 0.013 RESID 157 (V): 3.850 -0.166 1.476 1.107 -0.810 0.786 RESID 158 (E): -2.206 0.058 0.000 0.108 0.785 0.297 RESID 159 (S): 1.086 -0.301 -0.743 2.412 -1.779 0.130 RESID 160 (P): ----- -0.298 0.707 0.085 0.979 ----- RESID 161 (G): -3.919 ----- 0.456 -0.100 ----- -0.027 RESID 162 (T): -9.117 0.082 -1.424 0.078 0.740 -0.405 RESID 163 (Y): -3.984 0.142 -0.474 -1.821 1.392 -0.623 RESID 164 (Q): -0.943 0.035 0.739 0.782 -0.324 0.145 RESID 165 (Q): 1.131 -0.151 -0.787 0.546 0.037 0.447 DATA CS_STAT_INFO N RMS: 3.599 ppm Count: 144 Average Difference: -0.061 +/- 3.611 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 173 Average Difference: -0.048 +/- 0.381 ppm DATA CS_STAT_INFO C RMS: 1.203 ppm Count: 149 Average Difference: -0.234 +/- 1.184 ppm DATA CS_STAT_INFO CA RMS: 1.404 ppm Count: 160 Average Difference: -0.279 +/- 1.380 ppm DATA CS_STAT_INFO CB RMS: 2.019 ppm Count: 147 Average Difference: -0.251 +/- 2.010 ppm DATA CS_STAT_INFO HN RMS: 0.635 ppm Count: 144 Average Difference: -0.165 +/- 0.615 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 3.970 3.970 4.031 -0.061 RESID 2 (A): CA 51.900 51.900 52.165 -0.265 RESID 2 (A): CB 20.300 20.300 18.544 1.756 RESID 3 (D): HA 4.730 4.730 4.652 0.078 RESID 3 (D): C 176.300 176.300 177.056 -0.756 RESID 3 (D): CA 53.600 53.600 53.806 -0.206 RESID 3 (D): CB 41.500 41.500 41.189 0.311 RESID 4 (I): N 123.600 123.600 125.878 -2.278 RESID 4 (I): HA 3.840 3.840 3.994 -0.154 RESID 4 (I): C 176.900 176.900 177.102 -0.202 RESID 4 (I): CA 63.800 63.800 61.742 2.058 RESID 4 (I): CB 38.500 38.500 37.547 0.953 RESID 4 (I): H 8.430 8.430 8.427 0.003 RESID 5 (I): N 120.000 120.000 121.980 -1.980 RESID 5 (I): HA 3.740 3.740 3.616 0.124 RESID 5 (I): C 179.400 179.400 178.153 1.247 RESID 5 (I): CA 64.200 64.200 64.336 -0.136 RESID 5 (I): CB 35.800 35.800 36.093 -0.293 RESID 5 (I): H 7.840 7.840 7.905 -0.065 RESID 6 (A): N 124.500 124.500 120.592 3.908 RESID 6 (A): HA 4.100 4.100 4.024 0.076 RESID 6 (A): C 180.000 180.000 179.308 0.692 RESID 6 (A): CA 55.100 55.100 55.018 0.082 RESID 6 (A): CB 18.500 18.500 18.238 0.262 RESID 6 (A): H 8.040 8.040 7.955 0.085 RESID 7 (R): N 119.200 119.200 117.166 2.034 RESID 7 (R): HA 4.090 4.090 4.175 -0.085 RESID 7 (R): C 179.800 179.800 177.733 2.067 RESID 7 (R): CA 59.200 59.200 58.317 0.883 RESID 7 (R): CB 30.000 30.000 29.788 0.211 RESID 7 (R): H 8.080 8.080 7.560 0.520 RESID 8 (L): N 120.100 120.100 118.936 1.164 RESID 8 (L): HA 4.100 4.100 4.209 -0.109 RESID 8 (L): C 179.400 179.400 179.272 0.128 RESID 8 (L): CA 58.100 58.100 57.077 1.023 RESID 8 (L): CB 41.000 41.000 42.026 -1.026 RESID 8 (L): H 8.220 8.220 7.870 0.350 RESID 9 (R): N 120.700 120.700 119.413 1.287 RESID 9 (R): HA 4.010 4.010 4.178 -0.168 RESID 9 (R): C 180.800 180.800 178.351 2.449 RESID 9 (R): CA 59.800 59.800 58.753 1.047 RESID 9 (R): CB 29.800 29.800 29.590 0.210 RESID 9 (R): H 8.010 8.010 7.637 0.373 RESID 10 (E): N 119.700 119.700 116.490 3.210 RESID 10 (E): HA 4.150 4.150 4.207 -0.057 RESID 10 (E): C 176.900 176.900 176.891 0.009 RESID 10 (E): CA 58.700 58.700 57.263 1.437 RESID 10 (E): CB 29.400 29.400 29.020 0.380 RESID 10 (E): H 7.970 7.970 7.999 -0.029 RESID 11 (D): N 117.800 117.800 119.838 -2.038 RESID 11 (D): HA 5.210 5.210 4.652 0.558 RESID 11 (D): C 177.000 177.000 176.457 0.543 RESID 11 (D): CA 53.300 53.300 54.748 -1.448 RESID 11 (D): CB 42.700 42.700 41.604 1.096 RESID 11 (D): H 7.630 7.630 7.628 0.002 RESID 12 (G): N 107.600 107.600 106.991 0.609 RESID 12 (G): C 173.800 173.800 174.348 -0.548 RESID 12 (G): CA 47.600 47.600 45.199 2.401 RESID 12 (G): H 8.010 8.010 7.603 0.407 RESID 13 (I): N 120.200 120.200 120.281 -0.081 RESID 13 (I): HA 4.880 4.880 4.043 0.837 RESID 13 (I): C 175.000 175.000 173.932 1.068 RESID 13 (I): CA 60.400 60.400 60.970 -0.570 RESID 13 (I): CB 40.900 40.900 38.775 2.125 RESID 13 (I): H 8.000 8.000 7.625 0.375 RESID 14 (Q): N 126.100 126.100 121.347 4.753 RESID 14 (Q): HA 4.570 4.570 4.597 -0.027 RESID 14 (Q): C 174.900 174.900 173.710 1.190 RESID 14 (Q): CA 54.100 54.100 54.552 -0.452 RESID 14 (Q): CB 29.700 29.700 32.362 -2.662 RESID 14 (Q): H 9.130 9.130 8.085 1.045 RESID 15 (K): N 127.900 127.900 125.902 1.998 RESID 15 (K): HA 4.690 4.690 2.936 1.754 RESID 15 (K): C 174.600 174.600 175.317 -0.717 RESID 15 (K): CA 55.500 55.500 55.380 0.120 RESID 15 (K): CB 34.900 34.900 32.343 2.557 RESID 15 (K): H 8.670 8.670 8.226 0.444 RESID 16 (R): N 128.000 128.000 125.393 2.607 RESID 16 (R): HA 4.470 4.470 4.322 0.148 RESID 16 (R): C 174.900 174.900 173.996 0.904 RESID 16 (R): CA 55.000 55.000 55.234 -0.234 RESID 16 (R): CB 33.300 33.300 33.201 0.099 RESID 16 (R): H 8.800 8.800 7.885 0.915 RESID 17 (V): N 127.300 127.300 124.757 2.543 RESID 17 (V): HA 3.640 3.640 4.092 -0.452 RESID 17 (V): C 175.400 175.400 175.241 0.159 RESID 17 (V): CA 64.700 64.700 61.714 2.986 RESID 17 (V): CB 31.600 31.600 33.642 -2.042 RESID 17 (V): H 9.080 9.080 8.365 0.715 RESID 18 (I): N 131.000 131.000 127.168 3.832 RESID 18 (I): HA 3.990 3.990 4.009 -0.019 RESID 18 (I): C 175.800 175.800 176.315 -0.515 RESID 18 (I): CA 61.900 61.900 63.394 -1.494 RESID 18 (I): CB 38.300 38.300 38.599 -0.299 RESID 18 (I): H 8.860 8.860 8.642 0.218 RESID 19 (Q): N 120.600 120.600 118.944 1.656 RESID 19 (Q): HA 4.570 4.570 4.552 0.018 RESID 19 (Q): C 174.200 174.200 174.509 -0.309 RESID 19 (Q): CA 54.700 54.700 54.427 0.273 RESID 19 (Q): CB 33.400 33.400 30.247 3.153 RESID 19 (Q): H 8.260 8.260 7.751 0.509 RESID 20 (E): N 126.600 126.600 126.877 -0.277 RESID 20 (E): HA 4.150 4.150 4.092 0.058 RESID 20 (E): C 177.800 177.800 176.411 1.389 RESID 20 (E): CA 57.100 57.100 56.560 0.539 RESID 20 (E): CB 30.100 30.100 29.798 0.302 RESID 20 (E): H 8.880 8.880 8.852 0.028 RESID 21 (G): N 109.100 109.100 112.996 -3.896 RESID 21 (G): C 171.600 171.600 173.942 -2.342 RESID 21 (G): CA 43.600 43.600 44.922 -1.321 RESID 21 (G): H 9.540 9.540 8.069 1.471 RESID 22 (R): N 117.200 117.200 120.919 -3.719 RESID 22 (R): HA 4.690 4.690 4.544 0.146 RESID 22 (R): C 176.200 176.200 175.699 0.501 RESID 22 (R): CA 54.400 54.400 55.506 -1.106 RESID 22 (R): CB 33.200 33.200 32.397 0.803 RESID 22 (R): H 8.500 8.500 7.879 0.621 RESID 23 (G): N 108.200 108.200 112.146 -3.946 RESID 23 (G): C 174.100 174.100 173.318 0.782 RESID 23 (G): CA 45.100 45.100 44.580 0.520 RESID 23 (G): H 8.600 8.600 8.534 0.066 RESID 24 (E): N 120.000 120.000 121.373 -1.373 RESID 24 (E): HA 4.420 4.420 4.493 -0.073 RESID 24 (E): C 177.000 177.000 175.595 1.405 RESID 24 (E): CA 54.800 54.800 55.232 -0.432 RESID 24 (E): CB 30.900 30.900 31.258 -0.358 RESID 24 (E): H 8.510 8.510 8.529 -0.019 RESID 25 (L): N 126.400 126.400 125.554 0.846 RESID 25 (L): HA 4.300 4.300 4.556 -0.256 RESID 25 (L): C 175.000 175.000 175.727 -0.727 RESID 25 (L): CA 54.100 54.100 53.168 0.932 RESID 25 (L): CB 42.200 42.200 42.512 -0.312 RESID 25 (L): H 8.830 8.830 8.381 0.449 RESID 26 (P): HA 4.210 4.210 4.592 -0.382 RESID 26 (P): C 173.800 173.800 176.133 -2.333 RESID 26 (P): CA 62.400 62.400 62.528 -0.128 RESID 26 (P): CB 31.300 31.300 32.067 -0.767 RESID 27 (D): N 118.700 118.700 118.249 0.451 RESID 27 (D): HA 4.520 4.520 4.334 0.186 RESID 27 (D): C 176.800 176.800 176.214 0.586 RESID 27 (D): CA 54.000 54.000 55.904 -1.904 RESID 27 (D): CB 40.300 40.300 40.565 -0.265 RESID 27 (D): H 8.240 8.240 8.438 -0.198 RESID 28 (F): N 119.300 119.300 118.593 0.707 RESID 28 (F): HA 4.010 4.010 4.108 -0.098 RESID 28 (F): C 174.800 174.800 174.105 0.695 RESID 28 (F): CA 60.100 60.100 59.082 1.018 RESID 28 (F): CB 38.300 38.300 37.071 1.229 RESID 28 (F): H 8.030 8.030 8.201 -0.171 RESID 29 (Q): N 117.700 117.700 118.197 -0.497 RESID 29 (Q): HA 4.420 4.420 4.636 -0.216 RESID 29 (Q): C 176.000 176.000 174.752 1.248 RESID 29 (Q): CA 55.000 55.000 53.763 1.237 RESID 29 (Q): CB 31.200 31.200 32.285 -1.085 RESID 29 (Q): H 8.220 8.220 7.906 0.314 RESID 30 (D): N 123.300 123.300 120.798 2.502 RESID 30 (D): HA 4.180 4.180 4.495 -0.315 RESID 30 (D): C 177.000 177.000 177.006 -0.006 RESID 30 (D): CA 56.600 56.600 55.326 1.274 RESID 30 (D): CB 40.100 40.100 40.129 -0.029 RESID 30 (D): H 8.850 8.850 8.537 0.313 RESID 31 (G): N 110.900 110.900 113.343 -2.443 RESID 31 (G): C 175.500 175.500 172.821 2.679 RESID 31 (G): CA 45.100 45.100 44.774 0.326 RESID 31 (G): H 8.950 8.950 8.894 0.056 RESID 32 (T): N 123.400 123.400 115.106 8.294 RESID 32 (T): HA 4.430 4.430 4.333 0.097 RESID 32 (T): C 172.100 172.100 172.595 -0.495 RESID 32 (T): CA 65.600 65.600 61.340 4.260 RESID 32 (T): CB 69.400 69.400 71.093 -1.693 RESID 32 (T): H 8.600 8.600 7.320 1.280 RESID 33 (K): N 127.800 127.800 128.845 -1.045 RESID 33 (K): HA 5.040 5.040 4.481 0.559 RESID 33 (K): C 175.000 175.000 174.822 0.178 RESID 33 (K): CA 55.000 55.000 55.018 -0.018 RESID 33 (K): CB 34.600 34.600 32.712 1.888 RESID 33 (K): H 9.140 9.140 8.294 0.846 RESID 34 (A): N 134.600 134.600 131.495 3.105 RESID 34 (A): HA 5.330 5.330 4.725 0.605 RESID 34 (A): C 175.100 175.100 175.878 -0.778 RESID 34 (A): CA 50.500 50.500 51.000 -0.500 RESID 34 (A): CB 21.700 21.700 20.835 0.865 RESID 34 (A): H 9.570 9.570 8.566 1.004 RESID 35 (T): N 120.100 120.100 122.474 -2.374 RESID 35 (T): HA 5.370 5.370 5.031 0.339 RESID 35 (T): C 173.800 173.800 173.534 0.266 RESID 35 (T): CA 61.900 61.900 61.823 0.077 RESID 35 (T): CB 69.700 69.700 69.622 0.078 RESID 35 (T): H 9.090 9.090 8.470 0.620 RESID 36 (F): N 122.200 122.200 123.180 -0.980 RESID 36 (F): HA 5.460 5.460 5.072 0.388 RESID 36 (F): C 173.200 173.200 172.871 0.329 RESID 36 (F): CA 55.500 55.500 55.978 -0.478 RESID 36 (F): CB 41.600 41.600 41.035 0.565 RESID 36 (F): H 8.810 8.810 8.008 0.802 RESID 37 (H): N 118.700 118.700 118.043 0.657 RESID 37 (H): HA 5.310 5.310 4.978 0.332 RESID 37 (H): C 175.600 175.600 174.354 1.246 RESID 37 (H): CA 55.300 55.300 55.607 -0.307 RESID 37 (H): CB 34.400 34.400 33.623 0.777 RESID 37 (H): H 8.740 8.740 8.789 -0.049 RESID 38 (Y): N 118.000 118.000 117.417 0.583 RESID 38 (Y): HA 6.240 6.240 5.263 0.977 RESID 38 (Y): C 174.000 174.000 173.298 0.702 RESID 38 (Y): CA 55.700 55.700 56.002 -0.302 RESID 38 (Y): CB 44.300 44.300 41.540 2.760 RESID 38 (Y): H 9.530 9.530 8.765 0.765 RESID 39 (R): N 120.600 120.600 125.236 -4.636 RESID 39 (R): HA 5.360 5.360 4.630 0.730 RESID 39 (R): C 175.200 175.200 175.031 0.169 RESID 39 (R): CA 55.100 55.100 55.156 -0.056 RESID 39 (R): CB 34.700 34.700 33.096 1.605 RESID 39 (R): H 9.340 9.340 8.387 0.953 RESID 40 (T): N 123.200 123.200 119.252 3.948 RESID 40 (T): HA 5.480 5.480 5.105 0.375 RESID 40 (T): C 173.600 173.600 173.785 -0.185 RESID 40 (T): CA 61.300 61.300 61.183 0.117 RESID 40 (T): CB 70.100 70.100 69.019 1.081 RESID 40 (T): H 9.220 9.220 8.151 1.069 RESID 41 (L): N 128.300 128.300 122.749 5.551 RESID 41 (L): HA 5.280 5.280 5.209 0.071 RESID 41 (L): C 176.700 176.700 175.030 1.670 RESID 41 (L): CA 53.700 53.700 53.073 0.627 RESID 41 (L): CB 44.800 44.800 45.782 -0.982 RESID 41 (L): H 9.770 9.770 8.705 1.065 RESID 42 (H): N 118.700 118.700 119.937 -1.237 RESID 42 (H): HA 4.420 4.420 4.670 -0.250 RESID 42 (H): C 175.700 175.700 176.573 -0.873 RESID 42 (H): CA 57.600 57.600 58.072 -0.472 RESID 42 (H): CB 31.500 31.500 30.248 1.252 RESID 42 (H): H 8.230 8.230 8.776 -0.546 RESID 43 (S): N 115.100 115.100 122.799 -7.699 RESID 43 (S): HA 4.370 4.370 4.259 0.111 RESID 43 (S): C 174.800 174.800 175.536 -0.736 RESID 43 (S): CA 57.900 57.900 61.303 -3.403 RESID 43 (S): CB 63.300 63.300 63.533 -0.234 RESID 43 (S): H 8.740 8.740 8.969 -0.229 RESID 44 (D): N 120.800 120.800 117.547 3.253 RESID 44 (D): HA 4.610 4.610 4.831 -0.221 RESID 44 (D): C 176.200 176.200 176.515 -0.315 RESID 44 (D): CA 53.100 53.100 54.326 -1.226 RESID 44 (D): CB 40.900 40.900 41.893 -0.993 RESID 44 (D): H 8.020 8.020 8.230 -0.210 RESID 45 (D): N 118.700 118.700 120.864 -2.164 RESID 45 (D): HA 4.360 4.360 4.428 -0.068 RESID 45 (D): C 177.400 177.400 177.154 0.246 RESID 45 (D): CA 56.300 56.300 56.609 -0.309 RESID 45 (D): CB 40.500 40.500 41.257 -0.757 RESID 45 (D): H 8.140 8.140 8.790 -0.650 RESID 46 (E): N 118.700 118.700 118.014 0.686 RESID 46 (E): HA 4.120 4.120 4.379 -0.259 RESID 46 (E): C 177.300 177.300 176.710 0.590 RESID 46 (E): CA 57.800 57.800 56.333 1.467 RESID 46 (E): CB 29.700 29.700 30.064 -0.364 RESID 46 (E): H 8.290 8.290 8.309 -0.019 RESID 47 (G): N 109.200 109.200 107.391 1.809 RESID 47 (G): C 174.700 174.700 174.678 0.022 RESID 47 (G): CA 46.800 46.800 45.667 1.133 RESID 47 (G): H 8.000 8.000 8.427 -0.427 RESID 48 (T): N 117.500 117.500 114.353 3.147 RESID 48 (T): HA 3.940 3.940 4.456 -0.516 RESID 48 (T): C 174.500 174.500 173.773 0.727 RESID 48 (T): CA 64.200 64.200 61.173 3.027 RESID 48 (T): CB 68.800 68.800 70.909 -2.109 RESID 48 (T): H 8.730 8.730 7.796 0.934 RESID 49 (V): N 127.100 127.100 127.476 -0.376 RESID 49 (V): HA 4.180 4.180 4.107 0.073 RESID 49 (V): C 176.800 176.800 175.937 0.863 RESID 49 (V): CA 63.000 63.000 62.157 0.843 RESID 49 (V): CB 32.700 32.700 32.487 0.213 RESID 49 (V): H 8.560 8.560 8.559 0.001 RESID 50 (L): N 129.000 129.000 127.126 1.874 RESID 50 (L): HA 4.390 4.390 4.615 -0.225 RESID 50 (L): C 175.700 175.700 176.884 -1.184 RESID 50 (L): CA 57.000 57.000 56.002 0.998 RESID 50 (L): CB 44.200 44.200 42.764 1.436 RESID 50 (L): H 9.270 9.270 8.346 0.924 RESID 51 (D): N 113.700 113.700 119.929 -6.229 RESID 51 (D): HA 5.090 5.090 4.854 0.236 RESID 51 (D): C 174.300 174.300 173.665 0.635 RESID 51 (D): CA 54.500 54.500 53.658 0.841 RESID 51 (D): CB 48.400 48.400 44.547 3.853 RESID 51 (D): H 7.360 7.360 7.974 -0.614 RESID 52 (D): N 120.000 120.000 118.830 1.170 RESID 52 (D): HA 5.160 5.160 4.651 0.509 RESID 52 (D): C 177.000 177.000 174.322 2.678 RESID 52 (D): CA 53.300 53.300 53.385 -0.085 RESID 52 (D): CB 43.400 43.400 43.666 -0.266 RESID 52 (D): H 8.330 8.330 8.083 0.247 RESID 53 (S): N 123.900 123.900 118.886 5.014 RESID 53 (S): HA 4.430 4.430 4.541 -0.111 RESID 53 (S): C 177.300 177.300 175.823 1.477 RESID 53 (S): CA 62.700 62.700 60.090 2.610 RESID 53 (S): CB 61.200 61.200 64.863 -3.663 RESID 53 (S): H 8.930 8.930 8.204 0.726 RESID 54 (R): N 123.800 123.800 121.610 2.190 RESID 54 (R): HA 3.550 3.550 3.706 -0.156 RESID 54 (R): C 179.500 179.500 177.767 1.733 RESID 54 (R): CA 59.700 59.700 57.732 1.968 RESID 54 (R): CB 29.100 29.100 28.367 0.733 RESID 54 (R): H 8.430 8.430 7.801 0.629 RESID 55 (A): N 121.900 121.900 121.827 0.073 RESID 55 (A): HA 4.100 4.100 4.109 -0.009 RESID 55 (A): C 179.100 179.100 178.920 0.180 RESID 55 (A): CA 54.400 54.400 54.211 0.190 RESID 55 (A): CB 18.000 18.000 18.260 -0.260 RESID 55 (A): H 7.460 7.460 8.207 -0.747 RESID 56 (R): N 115.000 115.000 116.754 -1.754 RESID 56 (R): HA 4.430 4.430 4.308 0.122 RESID 56 (R): C 177.300 177.300 177.345 -0.045 RESID 56 (R): CA 56.700 56.700 55.230 1.470 RESID 56 (R): CB 30.900 30.900 30.653 0.247 RESID 56 (R): H 7.490 7.490 7.579 -0.089 RESID 57 (G): N 106.700 106.700 106.747 -0.047 RESID 57 (G): C 173.600 173.600 174.710 -1.110 RESID 57 (G): CA 46.000 46.000 45.465 0.535 RESID 57 (G): H 7.750 7.750 7.683 0.067 RESID 58 (K): N 120.200 120.200 120.770 -0.570 RESID 58 (K): HA 4.850 4.850 4.858 -0.008 RESID 58 (K): C 172.900 172.900 174.561 -1.661 RESID 58 (K): CA 53.800 53.800 52.736 1.064 RESID 58 (K): CB 34.400 34.400 33.523 0.878 RESID 58 (K): H 7.580 7.580 7.872 -0.292 RESID 59 (P): HA 4.050 4.050 4.137 -0.087 RESID 59 (P): C 175.700 175.700 176.477 -0.777 RESID 59 (P): CA 62.400 62.400 61.999 0.401 RESID 59 (P): CB 31.400 31.400 32.017 -0.617 RESID 60 (M): N 121.300 121.300 121.735 -0.435 RESID 60 (M): HA 4.350 4.350 4.658 -0.308 RESID 60 (M): C 173.400 173.400 174.720 -1.320 RESID 60 (M): CA 53.600 53.600 54.076 -0.476 RESID 60 (M): CB 31.900 31.900 33.050 -1.150 RESID 60 (M): H 8.300 8.300 8.423 -0.123 RESID 61 (E): N 119.700 119.700 118.264 1.436 RESID 61 (E): HA 5.190 5.190 4.639 0.551 RESID 61 (E): C 175.200 175.200 175.366 -0.166 RESID 61 (E): CA 54.000 54.000 55.783 -1.783 RESID 61 (E): CB 32.900 32.900 31.812 1.088 RESID 61 (E): H 7.480 7.480 8.288 -0.808 RESID 62 (L): N 124.200 124.200 126.180 -1.980 RESID 62 (L): HA 4.520 4.520 4.458 0.062 RESID 62 (L): C 174.200 174.200 174.644 -0.444 RESID 62 (L): CA 54.600 54.600 53.481 1.119 RESID 62 (L): CB 47.200 47.200 45.088 2.112 RESID 62 (L): H 9.000 9.000 8.551 0.449 RESID 63 (I): N 125.700 125.700 125.295 0.405 RESID 63 (I): HA 4.860 4.860 4.426 0.434 RESID 63 (I): C 176.200 176.200 175.938 0.262 RESID 63 (I): CA 59.600 59.600 59.506 0.094 RESID 63 (I): CB 37.600 37.600 38.694 -1.094 RESID 63 (I): H 8.710 8.710 8.341 0.369 RESID 64 (I): N 130.100 130.100 127.851 2.249 RESID 64 (I): HA 3.770 3.770 4.166 -0.396 RESID 64 (I): C 178.100 178.100 176.635 1.465 RESID 64 (I): CA 60.500 60.500 59.784 0.716 RESID 64 (I): CB 35.500 35.500 36.447 -0.947 RESID 64 (I): H 9.170 9.170 8.697 0.473 RESID 65 (G): N 117.300 117.300 116.453 0.847 RESID 65 (G): C 175.600 175.600 173.927 1.673 RESID 65 (G): CA 45.800 45.800 46.536 -0.736 RESID 65 (G): H 9.370 9.370 9.238 0.132 RESID 66 (K): N 119.500 119.500 118.302 1.198 RESID 66 (K): HA 4.500 4.500 4.450 0.050 RESID 66 (K): C 176.300 176.300 175.226 1.074 RESID 66 (K): CA 54.700 54.700 57.050 -2.350 RESID 66 (K): CB 31.000 31.000 33.799 -2.799 RESID 66 (K): H 7.900 7.900 8.302 -0.402 RESID 67 (K): N 119.100 119.100 120.700 -1.600 RESID 67 (K): HA 3.990 3.990 4.643 -0.653 RESID 67 (K): C 176.200 176.200 174.839 1.361 RESID 67 (K): CA 56.200 56.200 56.142 0.058 RESID 67 (K): CB 28.800 28.800 32.957 -4.157 RESID 67 (K): H 9.080 9.080 8.265 0.815 RESID 68 (F): N 121.700 121.700 120.575 1.125 RESID 68 (F): HA 4.390 4.390 4.731 -0.341 RESID 68 (F): C 177.700 177.700 174.443 3.257 RESID 68 (F): CA 59.700 59.700 57.479 2.221 RESID 68 (F): CB 40.100 40.100 42.348 -2.248 RESID 68 (F): H 8.310 8.310 7.919 0.391 RESID 69 (K): N 122.800 122.800 123.003 -0.203 RESID 69 (K): HA 3.710 3.710 4.270 -0.560 RESID 69 (K): C 173.900 173.900 176.003 -2.103 RESID 69 (K): CA 58.200 58.200 57.167 1.033 RESID 69 (K): CB 32.500 32.500 32.797 -0.297 RESID 69 (K): H 7.030 7.030 7.840 -0.810 RESID 70 (L): N 117.500 117.500 122.973 -5.473 RESID 70 (L): HA 4.900 4.900 4.551 0.349 RESID 70 (L): CA 50.600 50.600 52.984 -2.384 RESID 70 (L): CB 42.900 42.900 42.890 0.010 RESID 70 (L): H 5.740 5.740 7.865 -2.125 RESID 71 (P): HA 4.410 4.410 4.529 -0.119 RESID 71 (P): C 179.300 179.300 178.239 1.061 RESID 71 (P): CA 65.800 65.800 64.291 1.509 RESID 71 (P): CB 32.300 32.300 32.537 -0.237 RESID 72 (V): N 116.600 116.600 119.230 -2.630 RESID 72 (V): HA 4.030 4.030 3.824 0.206 RESID 72 (V): C 176.800 176.800 177.300 -0.500 RESID 72 (V): CA 64.200 64.200 65.878 -1.678 RESID 72 (V): CB 30.800 30.800 31.949 -1.149 RESID 72 (V): H 8.870 8.870 8.445 0.425 RESID 73 (W): N 119.900 119.900 118.707 1.193 RESID 73 (W): HA 4.200 4.200 4.389 -0.189 RESID 73 (W): C 177.700 177.700 178.270 -0.570 RESID 73 (W): CA 59.500 59.500 61.167 -1.667 RESID 73 (W): CB 28.300 28.300 28.678 -0.379 RESID 73 (W): H 7.800 7.800 8.641 -0.841 RESID 74 (E): N 118.000 118.000 117.330 0.670 RESID 74 (E): HA 3.590 3.590 4.149 -0.559 RESID 74 (E): C 177.100 177.100 178.945 -1.845 RESID 74 (E): CA 60.800 60.800 59.148 1.652 RESID 74 (E): CB 29.300 29.300 29.552 -0.252 RESID 74 (E): H 7.320 7.320 8.374 -1.054 RESID 75 (T): N 114.400 114.400 116.517 -2.117 RESID 75 (T): HA 3.600 3.600 3.958 -0.358 RESID 75 (T): CA 66.100 66.100 66.891 -0.791 RESID 75 (T): CB 68.800 68.800 68.938 -0.138 RESID 75 (T): H 7.450 7.450 7.566 -0.116 RESID 76 (I): N 112.600 112.600 118.391 -5.791 RESID 76 (I): H 7.830 7.830 7.709 0.121 RESID 77 (V): N 122.300 122.300 116.155 6.145 RESID 77 (V): HA 3.040 3.040 3.840 -0.800 RESID 77 (V): C 175.700 175.700 176.935 -1.235 RESID 77 (V): CA 66.200 66.200 62.155 4.045 RESID 77 (V): CB 30.700 30.700 29.670 1.030 RESID 77 (V): H 7.720 7.720 7.480 0.240 RESID 78 (C): N 110.600 110.600 120.618 -10.018 RESID 78 (C): HA 2.130 2.130 3.260 -1.130 RESID 78 (C): C 172.800 172.800 175.590 -2.790 RESID 78 (C): CA 59.900 59.900 61.411 -1.511 RESID 78 (C): CB 26.100 26.100 27.405 -1.305 RESID 78 (C): H 6.270 6.270 7.661 -1.391 RESID 79 (T): N 106.300 106.300 110.290 -3.990 RESID 79 (T): HA 4.480 4.480 4.149 0.331 RESID 79 (T): C 174.400 174.400 174.495 -0.095 RESID 79 (T): CA 61.100 61.100 63.102 -2.002 RESID 79 (T): CB 70.800 70.800 68.908 1.892 RESID 79 (T): H 7.000 7.000 7.736 -0.736 RESID 80 (M): N 122.800 122.800 121.581 1.219 RESID 80 (M): HA 4.630 4.630 4.737 -0.107 RESID 80 (M): C 173.300 173.300 174.925 -1.625 RESID 80 (M): CA 56.500 56.500 54.955 1.545 RESID 80 (M): CB 35.800 35.800 34.956 0.844 RESID 80 (M): H 7.440 7.440 7.063 0.377 RESID 81 (R): N 115.000 115.000 119.932 -4.932 RESID 81 (R): HA 4.380 4.380 4.644 -0.264 RESID 81 (R): C 177.300 177.300 175.891 1.409 RESID 81 (R): CA 55.100 55.100 54.119 0.981 RESID 81 (R): CB 33.700 33.700 32.326 1.374 RESID 81 (R): H 7.260 7.260 8.354 -1.094 RESID 82 (E): N 119.400 119.400 120.141 -0.741 RESID 82 (E): HA 3.470 3.470 4.199 -0.729 RESID 82 (E): C 176.300 176.300 176.816 -0.516 RESID 82 (E): CA 60.100 60.100 58.398 1.702 RESID 82 (E): CB 30.100 30.100 28.838 1.262 RESID 82 (E): H 8.760 8.760 9.043 -0.283 RESID 83 (G): N 111.800 111.800 112.359 -0.559 RESID 83 (G): C 173.500 173.500 173.701 -0.201 RESID 83 (G): CA 45.500 45.500 44.977 0.523 RESID 83 (G): H 8.240 8.240 8.372 -0.132 RESID 84 (E): N 122.600 122.600 120.738 1.862 RESID 84 (E): HA 4.350 4.350 4.923 -0.573 RESID 84 (E): C 175.200 175.200 174.724 0.476 RESID 84 (E): CA 56.000 56.000 55.083 0.917 RESID 84 (E): CB 33.900 33.900 32.051 1.849 RESID 84 (E): H 7.890 7.890 7.943 -0.053 RESID 85 (I): N 123.800 123.800 126.248 -2.448 RESID 85 (I): HA 5.160 5.160 4.483 0.677 RESID 85 (I): C 175.700 175.700 174.073 1.627 RESID 85 (I): CA 60.400 60.400 60.280 0.120 RESID 85 (I): CB 39.900 39.900 39.389 0.512 RESID 85 (I): H 8.840 8.840 8.453 0.387 RESID 86 (A): N 129.100 129.100 130.622 -1.522 RESID 86 (A): HA 4.880 4.880 4.872 0.008 RESID 86 (A): C 173.600 173.600 174.666 -1.066 RESID 86 (A): CA 50.800 50.800 50.750 0.050 RESID 86 (A): CB 24.200 24.200 22.606 1.594 RESID 86 (A): H 9.110 9.110 8.603 0.507 RESID 87 (Q): N 116.800 116.800 121.553 -4.753 RESID 87 (Q): HA 5.470 5.470 4.646 0.824 RESID 87 (Q): C 174.900 174.900 174.545 0.355 RESID 87 (Q): CA 53.600 53.600 54.333 -0.733 RESID 87 (Q): CB 31.800 31.800 30.625 1.175 RESID 87 (Q): H 8.720 8.720 7.940 0.780 RESID 88 (F): N 120.100 120.100 118.469 1.631 RESID 88 (F): HA 5.250 5.250 4.879 0.371 RESID 88 (F): C 174.300 174.300 173.488 0.812 RESID 88 (F): CA 55.600 55.600 57.101 -1.501 RESID 88 (F): CB 41.100 41.100 40.587 0.513 RESID 88 (F): H 9.050 9.050 7.870 1.180 RESID 89 (L): N 129.500 129.500 117.172 12.328 RESID 89 (L): HA 4.850 4.850 5.228 -0.378 RESID 89 (L): C 176.600 176.600 176.262 0.338 RESID 89 (L): CA 55.200 55.200 53.716 1.484 RESID 89 (L): CB 42.300 42.300 42.447 -0.147 RESID 89 (L): H 9.000 9.000 8.697 0.303 RESID 90 (C): N 127.300 127.300 119.962 7.338 RESID 90 (C): HA 5.130 5.130 4.660 0.470 RESID 90 (C): C 172.600 172.600 173.636 -1.036 RESID 90 (C): CA 58.800 58.800 57.882 0.918 RESID 90 (C): CB 30.500 30.500 31.583 -1.083 RESID 90 (C): H 9.210 9.210 7.858 1.352 RESID 91 (D): N 119.900 119.900 123.298 -3.398 RESID 91 (D): HA 4.520 4.520 4.609 -0.089 RESID 91 (D): C 175.900 175.900 177.350 -1.450 RESID 91 (D): CA 54.600 54.600 54.571 0.029 RESID 91 (D): CB 43.000 43.000 42.553 0.447 RESID 91 (D): H 8.410 8.410 8.665 -0.255 RESID 92 (I): N 118.600 118.600 124.287 -5.687 RESID 92 (I): HA 3.480 3.480 3.759 -0.279 RESID 92 (I): C 177.900 177.900 176.994 0.906 RESID 92 (I): CA 65.500 65.500 62.911 2.588 RESID 92 (I): CB 38.800 38.800 37.317 1.483 RESID 92 (I): H 8.300 8.300 8.480 -0.180 RESID 93 (K): N 116.400 116.400 119.249 -2.849 RESID 93 (K): HA 4.110 4.110 3.881 0.229 RESID 93 (K): C 177.500 177.500 178.006 -0.506 RESID 93 (K): CA 58.800 58.800 58.934 -0.134 RESID 93 (K): CB 30.800 30.800 31.747 -0.948 RESID 93 (K): H 8.560 8.560 7.636 0.924 RESID 94 (H): N 115.700 115.700 116.118 -0.418 RESID 94 (H): HA 4.780 4.780 4.669 0.111 RESID 94 (H): C 178.400 178.400 177.246 1.154 RESID 94 (H): CA 57.800 57.800 58.339 -0.539 RESID 94 (H): CB 33.600 33.600 31.498 2.102 RESID 94 (H): H 7.880 7.880 7.774 0.106 RESID 95 (V): N 108.600 108.600 116.291 -7.691 RESID 95 (V): HA 4.800 4.800 4.315 0.485 RESID 95 (V): C 177.100 177.100 177.555 -0.455 RESID 95 (V): CA 61.100 61.100 62.922 -1.822 RESID 95 (V): CB 32.800 32.800 31.070 1.730 RESID 95 (V): H 8.160 8.160 7.416 0.744 RESID 96 (V): N 125.000 125.000 122.300 2.700 RESID 96 (V): HA 3.990 3.990 3.832 0.158 RESID 96 (V): C 177.500 177.500 176.383 1.117 RESID 96 (V): CA 65.800 65.800 65.851 -0.051 RESID 96 (V): CB 32.200 32.200 32.050 0.150 RESID 96 (V): H 7.440 7.440 7.658 -0.218 RESID 97 (L): N 116.800 116.800 113.594 3.206 RESID 97 (L): HA 4.530 4.530 4.637 -0.107 RESID 97 (L): C 177.300 177.300 177.327 -0.027 RESID 97 (L): CA 54.600 54.600 53.950 0.650 RESID 97 (L): CB 42.000 42.000 41.421 0.579 RESID 97 (L): H 8.590 8.590 7.782 0.808 RESID 98 (Y): N 119.500 119.500 123.770 -4.270 RESID 98 (Y): HA 3.860 3.860 4.255 -0.395 RESID 98 (Y): C 172.100 172.100 174.335 -2.235 RESID 98 (Y): CA 64.900 64.900 64.148 0.752 RESID 98 (Y): CB 36.900 36.900 36.023 0.877 RESID 98 (Y): H 8.180 8.180 7.650 0.530 RESID 99 (P): HA 4.000 4.000 4.172 -0.172 RESID 99 (P): C 176.800 176.800 177.147 -0.347 RESID 99 (P): CA 67.400 67.400 64.822 2.578 RESID 99 (P): CB 31.100 31.100 31.244 -0.144 RESID 100 (L): N 114.900 114.900 117.084 -2.184 RESID 100 (L): HA 3.930 3.930 4.195 -0.265 RESID 100 (L): C 179.800 179.800 178.156 1.644 RESID 100 (L): CA 58.000 58.000 56.994 1.006 RESID 100 (L): CB 42.200 42.200 41.745 0.455 RESID 100 (L): H 6.990 6.990 7.035 -0.045 RESID 101 (V): N 120.400 120.400 118.716 1.684 RESID 101 (V): HA 3.420 3.420 3.588 -0.168 RESID 101 (V): C 178.200 178.200 176.995 1.205 RESID 101 (V): CA 65.800 65.800 65.842 -0.042 RESID 101 (V): CB 31.900 31.900 31.675 0.225 RESID 101 (V): H 7.650 7.650 7.682 -0.032 RESID 102 (A): N 123.400 123.400 122.356 1.044 RESID 102 (A): HA 3.690 3.690 3.694 -0.004 RESID 102 (A): C 179.600 179.600 179.034 0.566 RESID 102 (A): CA 55.000 55.000 54.963 0.037 RESID 102 (A): CB 18.100 18.100 18.001 0.099 RESID 102 (A): H 9.090 9.090 7.810 1.280 RESID 103 (K): N 117.600 117.600 114.003 3.597 RESID 103 (K): HA 3.460 3.460 4.202 -0.742 RESID 103 (K): C 178.300 178.300 176.307 1.993 RESID 103 (K): CA 60.700 60.700 56.994 3.706 RESID 103 (K): CB 32.200 32.200 31.500 0.700 RESID 103 (K): H 7.570 7.570 8.498 -0.928 RESID 104 (S): N 113.800 113.800 113.259 0.541 RESID 104 (S): HA 4.350 4.350 4.592 -0.242 RESID 104 (S): C 176.600 176.600 174.744 1.856 RESID 104 (S): CA 61.500 61.500 58.961 2.539 RESID 104 (S): CB 63.000 63.000 65.299 -2.299 RESID 104 (S): H 7.170 7.170 7.595 -0.425 RESID 105 (L): N 121.800 121.800 122.314 -0.514 RESID 105 (L): HA 4.200 4.200 3.970 0.230 RESID 105 (L): C 179.700 179.700 177.724 1.976 RESID 105 (L): CA 57.400 57.400 58.048 -0.648 RESID 105 (L): CB 41.200 41.200 41.732 -0.532 RESID 105 (L): H 8.010 8.010 8.314 -0.304 RESID 106 (R): N 118.200 118.200 119.697 -1.497 RESID 106 (R): HA 4.090 4.090 4.222 -0.132 RESID 106 (R): C 177.500 177.500 177.700 -0.200 RESID 106 (R): CA 58.800 58.800 57.762 1.038 RESID 106 (R): CB 31.100 31.100 30.350 0.750 RESID 106 (R): H 8.140 8.140 7.773 0.367 RESID 107 (N): N 117.900 117.900 117.016 0.884 RESID 107 (N): HA 4.690 4.690 4.634 0.056 RESID 107 (N): C 176.200 176.200 177.735 -1.535 RESID 107 (N): CA 54.200 54.200 55.902 -1.702 RESID 107 (N): CB 38.400 38.400 38.464 -0.064 RESID 107 (N): H 7.780 7.780 8.581 -0.801 RESID 108 (I): N 120.800 120.800 121.001 -0.201 RESID 108 (I): HA 4.100 4.100 3.899 0.201 RESID 108 (I): C 176.800 176.800 178.029 -1.229 RESID 108 (I): CA 62.700 62.700 62.312 0.388 RESID 108 (I): CB 38.500 38.500 36.338 2.162 RESID 108 (I): H 8.040 8.040 7.394 0.646 RESID 109 (A): N 125.800 125.800 120.852 4.948 RESID 109 (A): HA 4.370 4.370 4.092 0.278 RESID 109 (A): C 177.900 177.900 178.746 -0.846 RESID 109 (A): CA 53.100 53.100 53.765 -0.665 RESID 109 (A): CB 19.200 19.200 18.192 1.008 RESID 109 (A): H 8.110 8.110 7.569 0.541 RESID 110 (V): N 116.500 116.500 117.798 -1.298 RESID 110 (V): HA 4.240 4.240 3.765 0.475 RESID 110 (V): C 176.700 176.700 176.540 0.160 RESID 110 (V): CA 62.300 62.300 64.420 -2.120 RESID 110 (V): CB 32.500 32.500 32.337 0.163 RESID 110 (V): H 7.900 7.900 7.431 0.469 RESID 111 (G): N 111.700 111.700 105.640 6.060 RESID 111 (G): C 174.000 174.000 172.392 1.608 RESID 111 (G): CA 45.500 45.500 45.212 0.288 RESID 111 (G): H 8.300 8.300 7.568 0.732 RESID 112 (K): N 120.400 120.400 122.085 -1.685 RESID 112 (K): HA 4.350 4.350 4.410 -0.060 RESID 112 (K): C 176.000 176.000 175.588 0.412 RESID 112 (K): CA 55.800 55.800 55.362 0.438 RESID 112 (K): CB 33.500 33.500 33.391 0.110 RESID 112 (K): H 8.140 8.140 8.105 0.035 RESID 113 (D): N 123.200 123.200 120.755 2.445 RESID 113 (D): HA 4.840 4.840 4.874 -0.034 RESID 113 (D): C 175.500 175.500 176.096 -0.596 RESID 113 (D): CA 52.300 52.300 52.263 0.037 RESID 113 (D): CB 41.600 41.600 42.613 -1.013 RESID 113 (D): H 8.490 8.490 8.011 0.479 RESID 114 (P): HA 4.410 4.410 4.271 0.139 RESID 114 (P): C 177.400 177.400 177.760 -0.360 RESID 114 (P): CA 64.000 64.000 65.017 -1.017 RESID 114 (P): CB 32.200 32.200 32.205 -0.005 RESID 115 (L): N 119.800 119.800 118.138 1.662 RESID 115 (L): HA 4.290 4.290 4.406 -0.116 RESID 115 (L): C 177.700 177.700 177.546 0.154 RESID 115 (L): CA 55.000 55.000 55.304 -0.304 RESID 115 (L): CB 41.500 41.500 42.148 -0.648 RESID 115 (L): H 8.420 8.420 7.692 0.728 RESID 116 (E): N 121.000 121.000 120.413 0.587 RESID 116 (E): HA 4.120 4.120 4.276 -0.156 RESID 116 (E): C 177.400 177.400 175.984 1.416 RESID 116 (E): CA 57.700 57.700 56.119 1.581 RESID 116 (E): CB 30.000 30.000 29.283 0.717 RESID 116 (E): H 7.960 7.960 8.175 -0.215 RESID 117 (G): N 110.400 110.400 114.622 -4.222 RESID 117 (G): C 174.500 174.500 174.304 0.196 RESID 117 (G): CA 45.600 45.600 45.244 0.356 RESID 117 (G): H 8.530 8.530 8.585 -0.055 RESID 118 (Q): N 119.200 119.200 120.862 -1.662 RESID 118 (Q): HA 4.350 4.350 4.170 0.180 RESID 118 (Q): CA 56.000 56.000 56.950 -0.950 RESID 118 (Q): CB 29.500 29.500 29.857 -0.357 RESID 118 (Q): H 8.110 8.110 8.569 -0.459 RESID 120 (H): HA 4.490 4.490 4.437 0.053 RESID 120 (H): CA 59.000 59.000 56.345 2.655 RESID 120 (H): CB 28.200 28.200 28.918 -0.718 RESID 121 (C): C 177.700 177.700 175.875 1.825 RESID 122 (C): N 120.900 120.900 123.308 -2.408 RESID 122 (C): HA 4.700 4.700 4.469 0.231 RESID 122 (C): CA 52.200 52.200 58.645 -6.445 RESID 122 (C): CB 42.600 42.600 26.589 16.011 RESID 122 (C): H 8.020 8.020 8.218 -0.198 RESID 123 (G): C 174.200 174.200 173.822 0.378 RESID 123 (G): CA 45.400 45.400 44.823 0.577 RESID 124 (V): N 119.700 119.700 123.991 -4.291 RESID 124 (V): HA 4.070 4.070 4.062 0.008 RESID 124 (V): C 176.300 176.300 174.482 1.818 RESID 124 (V): CA 62.800 62.800 61.870 0.930 RESID 124 (V): CB 32.600 32.600 31.035 1.565 RESID 124 (V): H 8.040 8.040 8.223 -0.183 RESID 125 (A): N 126.900 126.900 127.544 -0.644 RESID 125 (A): HA 4.240 4.240 4.418 -0.178 RESID 125 (A): C 177.800 177.800 176.271 1.529 RESID 125 (A): CA 53.000 53.000 51.800 1.200 RESID 125 (A): CB 19.000 19.000 20.499 -1.499 RESID 125 (A): H 8.420 8.420 7.759 0.661 RESID 126 (Q): N 118.900 118.900 119.409 -0.509 RESID 126 (Q): HA 4.270 4.270 4.155 0.115 RESID 126 (Q): CA 56.200 56.200 56.192 0.008 RESID 126 (Q): CB 29.400 29.400 28.731 0.669 RESID 126 (Q): H 8.220 8.220 8.408 -0.188 RESID 128 (R): HA 4.290 4.290 4.547 -0.257 RESID 128 (R): C 176.300 176.300 174.665 1.635 RESID 128 (R): CA 56.500 56.500 55.716 0.784 RESID 128 (R): CB 31.100 31.100 30.510 0.590 RESID 129 (E): N 121.400 121.400 121.166 0.234 RESID 129 (E): HA 4.200 4.200 4.085 0.115 RESID 129 (E): CA 56.900 56.900 56.840 0.060 RESID 129 (E): CB 30.300 30.300 29.789 0.511 RESID 129 (E): H 8.450 8.450 8.708 -0.258 RESID 130 (H): HA 4.620 4.620 4.776 -0.156 RESID 130 (H): CA 56.400 56.400 55.713 0.687 RESID 130 (H): CB 31.200 31.200 28.836 2.364 RESID 131 (S): HA 4.610 4.610 4.562 0.048 RESID 131 (S): CA 58.300 58.300 58.036 0.264 RESID 131 (S): CB 61.900 61.900 64.457 -2.557 RESID 132 (S): HA 4.520 4.520 4.653 -0.133 RESID 132 (S): C 175.400 175.400 173.025 2.375 RESID 132 (S): CA 58.200 58.200 57.922 0.278 RESID 132 (S): CB 63.900 63.900 65.155 -1.255 RESID 133 (L): N 126.800 126.800 124.374 2.426 RESID 133 (L): HA 4.350 4.350 4.648 -0.298 RESID 133 (L): C 178.000 178.000 176.473 1.527 RESID 133 (L): CA 55.600 55.600 53.858 1.742 RESID 133 (L): CB 42.500 42.500 44.290 -1.790 RESID 133 (L): H 9.620 9.620 8.366 1.254 RESID 134 (G): N 108.200 108.200 105.430 2.770 RESID 134 (G): C 173.200 173.200 175.296 -2.096 RESID 134 (G): CA 45.200 45.200 45.747 -0.547 RESID 134 (G): H 8.670 8.670 8.300 0.370 RESID 135 (H): N 117.400 117.400 117.564 -0.164 RESID 135 (H): HA 4.800 4.800 4.240 0.560 RESID 135 (H): CA 54.800 54.800 58.187 -3.387 RESID 135 (H): CB 33.400 33.400 28.642 4.758 RESID 135 (H): H 7.460 7.460 8.276 -0.816 RESID 136 (A): HA 4.220 4.220 3.848 0.372 RESID 136 (A): C 179.700 179.700 177.693 2.007 RESID 136 (A): CA 55.600 55.600 54.188 1.411 RESID 136 (A): CB 18.500 18.500 18.257 0.243 RESID 137 (D): N 117.900 117.900 117.410 0.490 RESID 137 (D): HA 4.380 4.380 4.528 -0.148 RESID 137 (D): C 179.100 179.100 178.046 1.054 RESID 137 (D): CA 56.000 56.000 57.367 -1.367 RESID 137 (D): CB 38.000 38.000 41.241 -3.241 RESID 137 (D): H 9.040 9.040 8.501 0.539 RESID 138 (L): N 123.000 123.000 116.617 6.383 RESID 138 (L): HA 4.200 4.200 4.404 -0.204 RESID 138 (L): C 178.800 178.800 178.701 0.099 RESID 138 (L): CA 57.000 57.000 57.573 -0.573 RESID 138 (L): CB 41.300 41.300 42.069 -0.769 RESID 138 (L): H 7.980 7.980 7.877 0.103 RESID 139 (D): N 120.800 120.800 120.409 0.391 RESID 139 (D): HA 4.480 4.480 4.548 -0.068 RESID 139 (D): C 179.200 179.200 177.579 1.621 RESID 139 (D): CA 57.700 57.700 55.975 1.725 RESID 139 (D): CB 39.800 39.800 40.720 -0.920 RESID 139 (D): H 8.560 8.560 8.557 0.003 RESID 140 (A): N 122.100 122.100 120.728 1.372 RESID 140 (A): HA 4.190 4.190 4.139 0.051 RESID 140 (A): C 180.500 180.500 179.249 1.251 RESID 140 (A): CA 55.200 55.200 54.615 0.585 RESID 140 (A): CB 17.900 17.900 18.529 -0.629 RESID 140 (A): H 7.930 7.930 8.203 -0.273 RESID 141 (L): N 119.100 119.100 118.555 0.545 RESID 141 (L): HA 4.180 4.180 4.254 -0.074 RESID 141 (L): C 178.400 178.400 179.236 -0.836 RESID 141 (L): CA 56.900 56.900 57.047 -0.146 RESID 141 (L): CB 42.200 42.200 41.578 0.622 RESID 141 (L): H 7.390 7.390 7.627 -0.237 RESID 142 (Q): N 117.100 117.100 117.470 -0.370 RESID 142 (Q): HA 4.110 4.110 4.000 0.110 RESID 142 (Q): C 177.900 177.900 177.807 0.093 RESID 142 (Q): CA 58.600 58.600 58.381 0.219 RESID 142 (Q): CB 28.800 28.800 28.598 0.202 RESID 142 (Q): H 8.040 8.040 8.591 -0.551 RESID 143 (Q): N 115.000 115.000 116.384 -1.384 RESID 143 (Q): HA 4.150 4.150 4.326 -0.176 RESID 143 (Q): C 176.100 176.100 175.905 0.195 RESID 143 (Q): CA 57.200 57.200 56.384 0.816 RESID 143 (Q): CB 29.400 29.400 29.970 -0.570 RESID 143 (Q): H 7.480 7.480 8.207 -0.727 RESID 144 (N): N 116.000 116.000 117.271 -1.271 RESID 144 (N): HA 5.110 5.110 5.187 -0.077 RESID 144 (N): C 169.800 169.800 172.742 -2.942 RESID 144 (N): CA 51.100 51.100 50.788 0.312 RESID 144 (N): CB 39.700 39.700 39.403 0.297 RESID 144 (N): H 7.690 7.690 8.081 -0.391 RESID 145 (P): HA 4.580 4.580 4.669 -0.089 RESID 145 (P): C 176.200 176.200 175.956 0.244 RESID 145 (P): CA 64.200 64.200 63.065 1.135 RESID 145 (P): CB 32.700 32.700 32.392 0.308 RESID 146 (Q): N 118.600 118.600 121.593 -2.993 RESID 146 (Q): HA 4.810 4.810 4.785 0.025 RESID 146 (Q): CA 53.000 53.000 52.882 0.118 RESID 146 (Q): CB 32.200 32.200 32.448 -0.248 RESID 146 (Q): H 8.190 8.190 8.111 0.079 RESID 147 (P): HA 4.410 4.410 4.568 -0.158 RESID 147 (P): C 176.200 176.200 175.169 1.031 RESID 147 (P): CA 63.700 63.700 62.842 0.858 RESID 147 (P): CB 32.300 32.300 32.288 0.011 RESID 148 (L): N 118.100 118.100 122.691 -4.591 RESID 148 (L): HA 4.850 4.850 4.494 0.356 RESID 148 (L): C 175.000 175.000 176.730 -1.730 RESID 148 (L): CA 52.500 52.500 53.119 -0.619 RESID 148 (L): CB 46.900 46.900 44.261 2.639 RESID 148 (L): H 7.210 7.210 7.954 -0.744 RESID 149 (I): N 119.200 119.200 120.991 -1.791 RESID 149 (I): HA 4.860 4.860 4.350 0.510 RESID 149 (I): C 175.500 175.500 175.207 0.293 RESID 149 (I): CA 59.500 59.500 59.937 -0.437 RESID 149 (I): CB 40.300 40.300 36.642 3.658 RESID 149 (I): H 8.430 8.430 8.639 -0.209 RESID 150 (F): N 122.900 122.900 127.935 -5.035 RESID 150 (F): HA 5.790 5.790 4.698 1.092 RESID 150 (F): C 174.900 174.900 174.903 -0.003 RESID 150 (F): CA 56.100 56.100 54.515 1.585 RESID 150 (F): CB 40.700 40.700 37.630 3.070 RESID 150 (F): H 8.870 8.870 8.524 0.346 RESID 151 (H): N 130.500 130.500 126.965 3.535 RESID 151 (H): HA 5.060 5.060 4.758 0.302 RESID 151 (H): C 174.500 174.500 174.529 -0.029 RESID 151 (H): CA 56.500 56.500 54.909 1.591 RESID 151 (H): CB 32.900 32.900 30.059 2.841 RESID 151 (H): H 10.150 10.150 8.584 1.566 RESID 152 (M): N 125.100 125.100 126.559 -1.459 RESID 152 (M): HA 5.430 5.430 5.140 0.290 RESID 152 (M): C 174.000 174.000 175.338 -1.338 RESID 152 (M): CA 53.600 53.600 52.664 0.936 RESID 152 (M): CB 37.400 37.400 33.080 4.320 RESID 152 (M): H 9.170 9.170 7.892 1.278 RESID 153 (E): N 122.400 122.400 124.110 -1.710 RESID 153 (E): HA 5.060 5.060 4.775 0.285 RESID 153 (E): C 175.200 175.200 175.118 0.082 RESID 153 (E): CA 53.900 53.900 55.242 -1.343 RESID 153 (E): CB 31.600 31.600 32.313 -0.713 RESID 153 (E): H 9.000 9.000 8.790 0.210 RESID 154 (M): N 125.100 125.100 127.688 -2.588 RESID 154 (M): HA 4.810 4.810 4.540 0.270 RESID 154 (M): C 175.900 175.900 174.938 0.962 RESID 154 (M): CA 55.000 55.000 55.552 -0.552 RESID 154 (M): CB 30.300 30.300 33.288 -2.988 RESID 154 (M): H 8.810 8.810 8.619 0.191 RESID 155 (L): N 132.100 132.100 123.114 8.986 RESID 155 (L): HA 4.530 4.530 4.777 -0.247 RESID 155 (L): C 177.700 177.700 176.685 1.015 RESID 155 (L): CA 56.800 56.800 55.060 1.740 RESID 155 (L): CB 42.100 42.100 42.895 -0.795 RESID 155 (L): H 9.290 9.290 8.182 1.108 RESID 156 (K): N 116.500 116.500 116.746 -0.246 RESID 156 (K): HA 4.670 4.670 4.551 0.119 RESID 156 (K): C 173.200 173.200 173.930 -0.730 RESID 156 (K): CA 56.000 56.000 55.347 0.652 RESID 156 (K): CB 36.300 36.300 36.805 -0.505 RESID 156 (K): H 7.920 7.920 7.881 0.039 RESID 157 (V): N 124.800 124.800 121.055 3.745 RESID 157 (V): HA 4.700 4.700 4.836 -0.136 RESID 157 (V): C 175.500 175.500 174.057 1.443 RESID 157 (V): CA 62.500 62.500 61.417 1.083 RESID 157 (V): CB 33.600 33.600 34.475 -0.875 RESID 157 (V): H 9.230 9.230 8.453 0.777 RESID 158 (E): N 126.300 126.300 128.388 -2.088 RESID 158 (E): HA 4.760 4.760 4.738 0.022 RESID 158 (E): C 175.000 175.000 175.046 -0.046 RESID 158 (E): CA 54.600 54.600 54.619 -0.019 RESID 158 (E): CB 34.000 34.000 33.169 0.832 RESID 158 (E): H 9.050 9.050 8.621 0.429 RESID 159 (S): N 120.600 120.600 118.863 1.737 RESID 159 (S): HA 4.430 4.430 4.689 -0.259 RESID 159 (S): C 171.900 171.900 173.106 -1.206 RESID 159 (S): CA 58.400 58.400 55.567 2.833 RESID 159 (S): CB 61.900 61.900 63.066 -1.165 RESID 159 (S): H 8.840 8.840 8.585 0.255 RESID 160 (P): HA 4.290 4.290 4.653 -0.363 RESID 160 (P): C 177.400 177.400 176.803 0.597 RESID 160 (P): CA 64.200 64.200 64.004 0.196 RESID 160 (P): CB 31.700 31.700 30.329 1.371 RESID 161 (G): N 110.400 110.400 114.284 -3.884 RESID 161 (G): C 175.600 175.600 175.213 0.387 RESID 161 (G): CA 45.400 45.400 45.557 -0.157 RESID 161 (G): H 8.440 8.440 8.431 0.009 RESID 162 (T): N 108.200 108.200 118.536 -10.336 RESID 162 (T): HA 4.470 4.470 4.416 0.054 RESID 162 (T): C 173.400 173.400 174.928 -1.528 RESID 162 (T): CA 62.400 62.400 62.200 0.200 RESID 162 (T): CB 70.300 70.300 69.859 0.441 RESID 162 (T): H 7.600 7.600 7.938 -0.338 RESID 163 (Y): N 117.900 117.900 122.522 -4.622 RESID 163 (Y): HA 4.940 4.940 4.714 0.226 RESID 163 (Y): C 174.300 174.300 175.145 -0.845 RESID 163 (Y): CA 54.700 54.700 55.883 -1.183 RESID 163 (Y): CB 40.300 40.300 38.486 1.814 RESID 163 (Y): H 7.070 7.070 7.631 -0.561 RESID 164 (Q): N 121.900 121.900 124.055 -2.155 RESID 164 (Q): HA 4.260 4.260 4.267 -0.007 RESID 164 (Q): C 175.500 175.500 175.334 0.166 RESID 164 (Q): CA 55.700 55.700 54.804 0.896 RESID 164 (Q): CB 29.500 29.500 30.128 -0.628 RESID 164 (Q): H 8.720 8.720 8.494 0.226 RESID 165 (Q): N 125.000 125.000 121.740 3.260 RESID 165 (Q): HA 4.390 4.390 4.534 -0.144 RESID 165 (Q): C 174.600 174.600 174.912 -0.312 RESID 165 (Q): CA 55.900 55.900 55.329 0.571 RESID 165 (Q): CB 30.200 30.200 30.599 -0.399 RESID 165 (Q): H 8.640 8.640 8.344 0.296 N HA C CA CB H RESID 3 (D): ----- 0.078 -0.756 -0.206 0.311 ----- RESID 4 (I): -2.278 -0.154 -0.202 2.058 0.953 0.003 RESID 5 (I): -1.980 0.124 1.247 -0.136 -0.293 -0.065 RESID 6 (A): 3.908 0.076 0.692 0.082 0.262 0.085 RESID 7 (R): 2.034 -0.085 2.067 0.883 0.211 0.520 RESID 8 (L): 1.164 -0.109 0.128 1.023 -1.026 0.350 RESID 9 (R): 1.287 -0.168 2.449 1.047 0.210 0.373 RESID 10 (E): 3.210 -0.057 0.009 1.437 0.380 -0.029 RESID 11 (D): -2.038 0.558 0.543 -1.448 1.096 0.002 RESID 12 (G): 0.609 ----- -0.548 2.401 ----- 0.407 RESID 13 (I): -0.081 0.837 1.068 -0.570 2.125 0.375 RESID 14 (Q): 4.753 -0.027 1.190 -0.452 -2.662 1.045 RESID 15 (K): 1.998 1.754 -0.717 0.120 2.557 0.444 RESID 16 (R): 2.607 0.148 0.904 -0.234 0.099 0.915 RESID 17 (V): 2.543 -0.452 0.159 2.986 -2.042 0.715 RESID 18 (I): 3.832 -0.019 -0.515 -1.494 -0.299 0.218 RESID 19 (Q): 1.656 0.018 -0.309 0.273 3.153 0.509 RESID 20 (E): -0.277 0.058 1.389 0.539 0.302 0.028 RESID 21 (G): -3.896 ----- -2.342 -1.321 ----- 1.471 RESID 22 (R): -3.719 0.146 0.501 -1.106 0.803 0.621 RESID 23 (G): -3.946 ----- 0.782 0.520 ----- 0.066 RESID 24 (E): -1.373 -0.073 1.405 -0.432 -0.358 -0.019 RESID 25 (L): 0.846 -0.256 -0.727 0.932 -0.312 0.449 RESID 26 (P): ----- -0.382 -2.333 -0.128 -0.767 ----- RESID 27 (D): 0.451 0.186 0.586 -1.904 -0.265 -0.198 RESID 28 (F): 0.707 -0.098 0.695 1.018 1.229 -0.171 RESID 29 (Q): -0.497 -0.216 1.248 1.237 -1.085 0.314 RESID 30 (D): 2.502 -0.315 -0.006 1.274 -0.029 0.313 RESID 31 (G): -2.443 ----- 2.679 0.326 ----- 0.056 RESID 32 (T): 8.294 0.097 -0.495 4.260 -1.693 1.280 RESID 33 (K): -1.045 0.559 0.178 -0.018 1.888 0.846 RESID 34 (A): 3.105 0.605 -0.778 -0.500 0.865 1.004 RESID 35 (T): -2.374 0.339 0.266 0.077 0.078 0.620 RESID 36 (F): -0.980 0.388 0.329 -0.478 0.565 0.802 RESID 37 (H): 0.657 0.332 1.246 -0.307 0.777 -0.049 RESID 38 (Y): 0.583 0.977 0.702 -0.302 2.760 0.765 RESID 39 (R): -4.636 0.730 0.169 -0.056 1.605 0.953 RESID 40 (T): 3.948 0.375 -0.185 0.117 1.081 1.069 RESID 41 (L): 5.551 0.071 1.670 0.627 -0.982 1.065 RESID 42 (H): -1.237 -0.250 -0.873 -0.472 1.252 -0.546 RESID 43 (S): -7.699 0.111 -0.736 -3.403 -0.234 -0.229 RESID 44 (D): 3.253 -0.221 -0.315 -1.226 -0.993 -0.210 RESID 45 (D): -2.164 -0.068 0.246 -0.309 -0.757 -0.650 RESID 46 (E): 0.686 -0.259 0.590 1.467 -0.364 -0.019 RESID 47 (G): 1.809 ----- 0.022 1.133 ----- -0.427 RESID 48 (T): 3.147 -0.516 0.727 3.027 -2.109 0.934 RESID 49 (V): -0.376 0.073 0.863 0.843 0.213 0.001 RESID 50 (L): 1.874 -0.225 -1.184 0.998 1.436 0.924 RESID 51 (D): -6.229 0.236 0.635 0.841 3.853 -0.614 RESID 52 (D): 1.170 0.509 2.678 -0.085 -0.266 0.247 RESID 53 (S): 5.014 -0.111 1.477 2.610 -3.663 0.726 RESID 54 (R): 2.190 -0.156 1.733 1.968 0.733 0.629 RESID 55 (A): 0.073 -0.009 0.180 0.190 -0.260 -0.747 RESID 56 (R): -1.754 0.122 -0.045 1.470 0.247 -0.089 RESID 57 (G): -0.047 ----- -1.110 0.535 ----- 0.067 RESID 58 (K): -0.570 -0.008 -1.661 1.064 0.878 -0.292 RESID 59 (P): ----- -0.087 -0.777 0.401 -0.617 ----- RESID 60 (M): -0.435 -0.308 -1.320 -0.476 -1.150 -0.123 RESID 61 (E): 1.436 0.551 -0.166 -1.783 1.088 -0.808 RESID 62 (L): -1.980 0.062 -0.444 1.119 2.112 0.449 RESID 63 (I): 0.405 0.434 0.262 0.094 -1.094 0.369 RESID 64 (I): 2.249 -0.396 1.465 0.716 -0.947 0.473 RESID 65 (G): 0.847 ----- 1.673 -0.736 ----- 0.132 RESID 66 (K): 1.198 0.050 1.074 -2.350 -2.799 -0.402 RESID 67 (K): -1.600 -0.653 1.361 0.058 -4.157 0.815 RESID 68 (F): 1.125 -0.341 3.257 2.221 -2.248 0.391 RESID 69 (K): -0.203 -0.560 -2.103 1.033 -0.297 -0.810 RESID 70 (L): -5.473 0.349 ----- -2.384 0.010 -2.125 RESID 71 (P): ----- -0.119 1.061 1.509 -0.237 ----- RESID 72 (V): -2.630 0.206 -0.500 -1.678 -1.149 0.425 RESID 73 (W): 1.193 -0.189 -0.570 -1.667 -0.379 -0.841 RESID 74 (E): 0.670 -0.559 -1.845 1.652 -0.252 -1.054 RESID 75 (T): -2.117 -0.358 ----- -0.791 -0.138 -0.116 RESID 76 (I): -5.791 ----- ----- ----- ----- 0.121 RESID 77 (V): 6.145 -0.800 -1.235 4.045 1.030 0.240 RESID 78 (C): -10.018 -1.130 -2.790 -1.511 -1.305 -1.391 RESID 79 (T): -3.990 0.331 -0.095 -2.002 1.892 -0.736 RESID 80 (M): 1.219 -0.107 -1.625 1.545 0.844 0.377 RESID 81 (R): -4.932 -0.264 1.409 0.981 1.374 -1.094 RESID 82 (E): -0.741 -0.729 -0.516 1.702 1.262 -0.283 RESID 83 (G): -0.559 ----- -0.201 0.523 ----- -0.132 RESID 84 (E): 1.862 -0.573 0.476 0.917 1.849 -0.053 RESID 85 (I): -2.448 0.677 1.627 0.120 0.512 0.387 RESID 86 (A): -1.522 0.008 -1.066 0.050 1.594 0.507 RESID 87 (Q): -4.753 0.824 0.355 -0.733 1.175 0.780 RESID 88 (F): 1.631 0.371 0.812 -1.501 0.513 1.180 RESID 89 (L): 12.328 -0.378 0.338 1.484 -0.147 0.303 RESID 90 (C): 7.338 0.470 -1.036 0.918 -1.083 1.352 RESID 91 (D): -3.398 -0.089 -1.450 0.029 0.447 -0.255 RESID 92 (I): -5.687 -0.279 0.906 2.588 1.483 -0.180 RESID 93 (K): -2.849 0.229 -0.506 -0.134 -0.948 0.924 RESID 94 (H): -0.418 0.111 1.154 -0.539 2.102 0.106 RESID 95 (V): -7.691 0.485 -0.455 -1.822 1.730 0.744 RESID 96 (V): 2.700 0.158 1.117 -0.051 0.150 -0.218 RESID 97 (L): 3.206 -0.107 -0.027 0.650 0.579 0.808 RESID 98 (Y): -4.270 -0.395 -2.235 0.752 0.877 0.530 RESID 99 (P): ----- -0.172 -0.347 2.578 -0.144 ----- RESID 100 (L): -2.184 -0.265 1.644 1.006 0.455 -0.045 RESID 101 (V): 1.684 -0.168 1.205 -0.042 0.225 -0.032 RESID 102 (A): 1.044 -0.004 0.566 0.037 0.099 1.280 RESID 103 (K): 3.597 -0.742 1.993 3.706 0.700 -0.928 RESID 104 (S): 0.541 -0.242 1.856 2.539 -2.299 -0.425 RESID 105 (L): -0.514 0.230 1.976 -0.648 -0.532 -0.304 RESID 106 (R): -1.497 -0.132 -0.200 1.038 0.750 0.367 RESID 107 (N): 0.884 0.056 -1.535 -1.702 -0.064 -0.801 RESID 108 (I): -0.201 0.201 -1.229 0.388 2.162 0.646 RESID 109 (A): 4.948 0.278 -0.846 -0.665 1.008 0.541 RESID 110 (V): -1.298 0.475 0.160 -2.120 0.163 0.469 RESID 111 (G): 6.060 ----- 1.608 0.288 ----- 0.732 RESID 112 (K): -1.685 -0.060 0.412 0.438 0.110 0.035 RESID 113 (D): 2.445 -0.034 -0.596 0.037 -1.013 0.479 RESID 114 (P): ----- 0.139 -0.360 -1.017 -0.005 ----- RESID 115 (L): 1.662 -0.116 0.154 -0.304 -0.648 0.728 RESID 116 (E): 0.587 -0.156 1.416 1.581 0.717 -0.215 RESID 117 (G): -4.222 ----- 0.196 0.356 ----- -0.055 RESID 118 (Q): -1.662 0.180 ----- -0.950 -0.357 -0.459 RESID 120 (H): ----- 0.053 ----- 2.655 -0.718 ----- RESID 121 (C): ----- ----- 1.825 ----- ----- ----- RESID 122 (C): -2.408 0.231 ----- -6.445 16.011 -0.198 RESID 123 (G): ----- ----- 0.378 0.577 ----- ----- RESID 124 (V): -4.291 0.008 1.818 0.930 1.565 -0.183 RESID 125 (A): -0.644 -0.178 1.529 1.200 -1.499 0.661 RESID 126 (Q): -0.509 0.115 ----- 0.008 0.669 -0.188 RESID 128 (R): ----- -0.257 1.635 0.784 0.590 ----- RESID 129 (E): 0.234 0.115 ----- 0.060 0.511 -0.258 RESID 130 (H): ----- -0.156 ----- 0.687 2.364 ----- RESID 131 (S): ----- 0.048 ----- 0.264 -2.557 ----- RESID 132 (S): ----- -0.133 2.375 0.278 -1.255 ----- RESID 133 (L): 2.426 -0.298 1.527 1.742 -1.790 1.254 RESID 134 (G): 2.770 ----- -2.096 -0.547 ----- 0.370 RESID 135 (H): -0.164 0.560 ----- -3.387 4.758 -0.816 RESID 136 (A): ----- 0.372 2.007 1.411 0.243 ----- RESID 137 (D): 0.490 -0.148 1.054 -1.367 -3.241 0.539 RESID 138 (L): 6.383 -0.204 0.099 -0.573 -0.769 0.103 RESID 139 (D): 0.391 -0.068 1.621 1.725 -0.920 0.003 RESID 140 (A): 1.372 0.051 1.251 0.585 -0.629 -0.273 RESID 141 (L): 0.545 -0.074 -0.836 -0.146 0.622 -0.237 RESID 142 (Q): -0.370 0.110 0.093 0.219 0.202 -0.551 RESID 143 (Q): -1.384 -0.176 0.195 0.816 -0.570 -0.727 RESID 144 (N): -1.271 -0.077 -2.942 0.312 0.297 -0.391 RESID 145 (P): ----- -0.089 0.244 1.135 0.308 ----- RESID 146 (Q): -2.993 0.025 ----- 0.118 -0.248 0.079 RESID 147 (P): ----- -0.158 1.031 0.858 0.011 ----- RESID 148 (L): -4.591 0.356 -1.730 -0.619 2.639 -0.744 RESID 149 (I): -1.791 0.510 0.293 -0.437 3.658 -0.209 RESID 150 (F): -5.035 1.092 -0.003 1.585 3.070 0.346 RESID 151 (H): 3.535 0.302 -0.029 1.591 2.841 1.566 RESID 152 (M): -1.459 0.290 -1.338 0.936 4.320 1.278 RESID 153 (E): -1.710 0.285 0.082 -1.343 -0.713 0.210 RESID 154 (M): -2.588 0.270 0.962 -0.552 -2.988 0.191 RESID 155 (L): 8.986 -0.247 1.015 1.740 -0.795 1.108 RESID 156 (K): -0.246 0.119 -0.730 0.652 -0.505 0.039 RESID 157 (V): 3.745 -0.136 1.443 1.083 -0.875 0.777 RESID 158 (E): -2.088 0.022 -0.046 -0.019 0.832 0.429 RESID 159 (S): 1.737 -0.259 -1.206 2.833 -1.165 0.255 RESID 160 (P): ----- -0.363 0.597 0.196 1.371 ----- RESID 161 (G): -3.884 ----- 0.387 -0.157 ----- 0.009 RESID 162 (T): -10.336 0.054 -1.528 0.200 0.441 -0.338 RESID 163 (Y): -4.622 0.226 -0.845 -1.183 1.814 -0.561 RESID 164 (Q): -2.155 -0.007 0.166 0.896 -0.628 0.226 RESID 165 (Q): 3.260 -0.144 -0.312 0.571 -0.399 0.296 DATA CS_STAT_INFO N RMS: 3.436 ppm Count: 144 Average Difference: 0.088 +/- 3.447 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 173 Average Difference: -0.045 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 1.207 ppm Count: 149 Average Difference: -0.222 +/- 1.191 ppm DATA CS_STAT_INFO CA RMS: 1.434 ppm Count: 160 Average Difference: -0.287 +/- 1.409 ppm DATA CS_STAT_INFO CB RMS: 1.990 ppm Count: 147 Average Difference: -0.307 +/- 1.973 ppm DATA CS_STAT_INFO HN RMS: 0.634 ppm Count: 144 Average Difference: -0.165 +/- 0.615 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 3.970 3.970 4.341 -0.371 RESID 2 (A): CA 51.900 51.900 52.094 -0.194 RESID 2 (A): CB 20.300 20.300 18.006 2.294 RESID 3 (D): HA 4.730 4.730 4.341 0.389 RESID 3 (D): C 176.300 176.300 175.774 0.526 RESID 3 (D): CA 53.600 53.600 54.658 -1.058 RESID 3 (D): CB 41.500 41.500 41.111 0.389 RESID 4 (I): N 123.600 123.600 123.485 0.115 RESID 4 (I): HA 3.840 3.840 3.899 -0.059 RESID 4 (I): C 176.900 176.900 177.176 -0.276 RESID 4 (I): CA 63.800 63.800 63.138 0.662 RESID 4 (I): CB 38.500 38.500 38.215 0.285 RESID 4 (I): H 8.430 8.430 8.437 -0.007 RESID 5 (I): N 120.000 120.000 121.495 -1.495 RESID 5 (I): HA 3.740 3.740 3.602 0.138 RESID 5 (I): C 179.400 179.400 178.071 1.329 RESID 5 (I): CA 64.200 64.200 64.116 0.084 RESID 5 (I): CB 35.800 35.800 36.159 -0.359 RESID 5 (I): H 7.840 7.840 7.831 0.009 RESID 6 (A): N 124.500 124.500 120.818 3.682 RESID 6 (A): HA 4.100 4.100 3.998 0.102 RESID 6 (A): C 180.000 180.000 179.006 0.994 RESID 6 (A): CA 55.100 55.100 55.370 -0.270 RESID 6 (A): CB 18.500 18.500 18.227 0.274 RESID 6 (A): H 8.040 8.040 7.903 0.137 RESID 7 (R): N 119.200 119.200 116.880 2.320 RESID 7 (R): HA 4.090 4.090 4.182 -0.092 RESID 7 (R): C 179.800 179.800 177.627 2.173 RESID 7 (R): CA 59.200 59.200 58.289 0.911 RESID 7 (R): CB 30.000 30.000 29.655 0.345 RESID 7 (R): H 8.080 8.080 7.351 0.729 RESID 8 (L): N 120.100 120.100 118.887 1.213 RESID 8 (L): HA 4.100 4.100 4.243 -0.143 RESID 8 (L): C 179.400 179.400 179.235 0.165 RESID 8 (L): CA 58.100 58.100 56.900 1.200 RESID 8 (L): CB 41.000 41.000 42.082 -1.082 RESID 8 (L): H 8.220 8.220 7.921 0.299 RESID 9 (R): N 120.700 120.700 119.664 1.036 RESID 9 (R): HA 4.010 4.010 4.195 -0.185 RESID 9 (R): C 180.800 180.800 178.280 2.520 RESID 9 (R): CA 59.800 59.800 58.736 1.064 RESID 9 (R): CB 29.800 29.800 29.598 0.202 RESID 9 (R): H 8.010 8.010 7.696 0.314 RESID 10 (E): N 119.700 119.700 116.674 3.026 RESID 10 (E): HA 4.150 4.150 4.236 -0.086 RESID 10 (E): C 176.900 176.900 176.903 -0.003 RESID 10 (E): CA 58.700 58.700 57.204 1.496 RESID 10 (E): CB 29.400 29.400 28.980 0.420 RESID 10 (E): H 7.970 7.970 8.007 -0.037 RESID 11 (D): N 117.800 117.800 119.772 -1.972 RESID 11 (D): HA 5.210 5.210 4.589 0.621 RESID 11 (D): C 177.000 177.000 176.781 0.219 RESID 11 (D): CA 53.300 53.300 54.307 -1.007 RESID 11 (D): CB 42.700 42.700 41.425 1.275 RESID 11 (D): H 7.630 7.630 7.653 -0.023 RESID 12 (G): N 107.600 107.600 107.221 0.379 RESID 12 (G): C 173.800 173.800 174.686 -0.886 RESID 12 (G): CA 47.600 47.600 45.573 2.027 RESID 12 (G): H 8.010 8.010 7.822 0.188 RESID 13 (I): N 120.200 120.200 120.208 -0.008 RESID 13 (I): HA 4.880 4.880 4.137 0.743 RESID 13 (I): C 175.000 175.000 173.905 1.095 RESID 13 (I): CA 60.400 60.400 60.759 -0.359 RESID 13 (I): CB 40.900 40.900 38.719 2.181 RESID 13 (I): H 8.000 8.000 7.598 0.402 RESID 14 (Q): N 126.100 126.100 121.569 4.531 RESID 14 (Q): HA 4.570 4.570 4.607 -0.037 RESID 14 (Q): C 174.900 174.900 173.855 1.045 RESID 14 (Q): CA 54.100 54.100 54.585 -0.485 RESID 14 (Q): CB 29.700 29.700 32.299 -2.599 RESID 14 (Q): H 9.130 9.130 8.171 0.959 RESID 15 (K): N 127.900 127.900 125.521 2.379 RESID 15 (K): HA 4.690 4.690 3.141 1.549 RESID 15 (K): C 174.600 174.600 175.316 -0.716 RESID 15 (K): CA 55.500 55.500 54.968 0.533 RESID 15 (K): CB 34.900 34.900 32.749 2.151 RESID 15 (K): H 8.670 8.670 8.187 0.483 RESID 16 (R): N 128.000 128.000 125.148 2.852 RESID 16 (R): HA 4.470 4.470 4.303 0.167 RESID 16 (R): C 174.900 174.900 173.883 1.017 RESID 16 (R): CA 55.000 55.000 55.537 -0.537 RESID 16 (R): CB 33.300 33.300 32.971 0.329 RESID 16 (R): H 8.800 8.800 7.901 0.899 RESID 17 (V): N 127.300 127.300 124.689 2.611 RESID 17 (V): HA 3.640 3.640 4.071 -0.431 RESID 17 (V): C 175.400 175.400 175.567 -0.167 RESID 17 (V): CA 64.700 64.700 61.675 3.025 RESID 17 (V): CB 31.600 31.600 33.832 -2.232 RESID 17 (V): H 9.080 9.080 8.322 0.758 RESID 18 (I): N 131.000 131.000 128.171 2.829 RESID 18 (I): HA 3.990 3.990 4.074 -0.084 RESID 18 (I): C 175.800 175.800 176.388 -0.588 RESID 18 (I): CA 61.900 61.900 63.326 -1.426 RESID 18 (I): CB 38.300 38.300 38.586 -0.286 RESID 18 (I): H 8.860 8.860 8.670 0.190 RESID 19 (Q): N 120.600 120.600 118.686 1.914 RESID 19 (Q): HA 4.570 4.570 4.580 -0.010 RESID 19 (Q): C 174.200 174.200 174.479 -0.279 RESID 19 (Q): CA 54.700 54.700 54.395 0.305 RESID 19 (Q): CB 33.400 33.400 30.358 3.042 RESID 19 (Q): H 8.260 8.260 7.722 0.538 RESID 20 (E): N 126.600 126.600 125.232 1.368 RESID 20 (E): HA 4.150 4.150 4.113 0.037 RESID 20 (E): C 177.800 177.800 176.819 0.981 RESID 20 (E): CA 57.100 57.100 56.872 0.228 RESID 20 (E): CB 30.100 30.100 30.218 -0.118 RESID 20 (E): H 8.880 8.880 8.821 0.059 RESID 21 (G): N 109.100 109.100 111.099 -1.999 RESID 21 (G): C 171.600 171.600 173.951 -2.351 RESID 21 (G): CA 43.600 43.600 44.566 -0.966 RESID 21 (G): H 9.540 9.540 8.096 1.444 RESID 22 (R): N 117.200 117.200 120.127 -2.927 RESID 22 (R): HA 4.690 4.690 4.153 0.537 RESID 22 (R): C 176.200 176.200 176.506 -0.306 RESID 22 (R): CA 54.400 54.400 58.198 -3.798 RESID 22 (R): CB 33.200 33.200 30.772 2.428 RESID 22 (R): H 8.500 8.500 7.971 0.529 RESID 23 (G): N 108.200 108.200 105.862 2.338 RESID 23 (G): C 174.100 174.100 172.613 1.487 RESID 23 (G): CA 45.100 45.100 45.011 0.088 RESID 23 (G): H 8.600 8.600 8.299 0.301 RESID 24 (E): N 120.000 120.000 120.287 -0.287 RESID 24 (E): HA 4.420 4.420 4.484 -0.064 RESID 24 (E): C 177.000 177.000 176.227 0.773 RESID 24 (E): CA 54.800 54.800 55.221 -0.422 RESID 24 (E): CB 30.900 30.900 30.954 -0.054 RESID 24 (E): H 8.510 8.510 8.290 0.220 RESID 25 (L): N 126.400 126.400 125.113 1.287 RESID 25 (L): HA 4.300 4.300 4.498 -0.198 RESID 25 (L): C 175.000 175.000 175.916 -0.916 RESID 25 (L): CA 54.100 54.100 53.742 0.357 RESID 25 (L): CB 42.200 42.200 41.039 1.161 RESID 25 (L): H 8.830 8.830 8.539 0.291 RESID 26 (P): HA 4.210 4.210 4.602 -0.392 RESID 26 (P): C 173.800 173.800 176.660 -2.860 RESID 26 (P): CA 62.400 62.400 62.290 0.110 RESID 26 (P): CB 31.300 31.300 32.907 -1.607 RESID 27 (D): N 118.700 118.700 118.836 -0.136 RESID 27 (D): HA 4.520 4.520 4.587 -0.067 RESID 27 (D): C 176.800 176.800 177.027 -0.227 RESID 27 (D): CA 54.000 54.000 55.843 -1.843 RESID 27 (D): CB 40.300 40.300 41.149 -0.849 RESID 27 (D): H 8.240 8.240 8.493 -0.253 RESID 28 (F): N 119.300 119.300 115.860 3.440 RESID 28 (F): HA 4.010 4.010 4.086 -0.076 RESID 28 (F): C 174.800 174.800 174.214 0.586 RESID 28 (F): CA 60.100 60.100 58.979 1.121 RESID 28 (F): CB 38.300 38.300 36.681 1.619 RESID 28 (F): H 8.030 8.030 8.499 -0.469 RESID 29 (Q): N 117.700 117.700 117.839 -0.139 RESID 29 (Q): HA 4.420 4.420 4.654 -0.234 RESID 29 (Q): C 176.000 176.000 174.343 1.657 RESID 29 (Q): CA 55.000 55.000 54.144 0.856 RESID 29 (Q): CB 31.200 31.200 31.677 -0.477 RESID 29 (Q): H 8.220 8.220 7.548 0.672 RESID 30 (D): N 123.300 123.300 119.174 4.126 RESID 30 (D): HA 4.180 4.180 4.518 -0.338 RESID 30 (D): C 177.000 177.000 177.165 -0.165 RESID 30 (D): CA 56.600 56.600 54.758 1.842 RESID 30 (D): CB 40.100 40.100 39.803 0.297 RESID 30 (D): H 8.850 8.850 8.414 0.436 RESID 31 (G): N 110.900 110.900 112.524 -1.624 RESID 31 (G): C 175.500 175.500 172.962 2.538 RESID 31 (G): CA 45.100 45.100 44.755 0.345 RESID 31 (G): H 8.950 8.950 8.809 0.141 RESID 32 (T): N 123.400 123.400 115.308 8.092 RESID 32 (T): HA 4.430 4.430 4.275 0.155 RESID 32 (T): C 172.100 172.100 172.789 -0.689 RESID 32 (T): CA 65.600 65.600 61.533 4.067 RESID 32 (T): CB 69.400 69.400 70.478 -1.078 RESID 32 (T): H 8.600 8.600 7.336 1.264 RESID 33 (K): N 127.800 127.800 129.239 -1.439 RESID 33 (K): HA 5.040 5.040 4.429 0.611 RESID 33 (K): C 175.000 175.000 174.731 0.269 RESID 33 (K): CA 55.000 55.000 54.664 0.336 RESID 33 (K): CB 34.600 34.600 32.612 1.988 RESID 33 (K): H 9.140 9.140 8.342 0.798 RESID 34 (A): N 134.600 134.600 131.377 3.223 RESID 34 (A): HA 5.330 5.330 4.757 0.573 RESID 34 (A): C 175.100 175.100 175.840 -0.740 RESID 34 (A): CA 50.500 50.500 50.757 -0.257 RESID 34 (A): CB 21.700 21.700 20.573 1.127 RESID 34 (A): H 9.570 9.570 8.525 1.045 RESID 35 (T): N 120.100 120.100 122.535 -2.435 RESID 35 (T): HA 5.370 5.370 4.932 0.438 RESID 35 (T): C 173.800 173.800 173.656 0.144 RESID 35 (T): CA 61.900 61.900 62.289 -0.389 RESID 35 (T): CB 69.700 69.700 69.461 0.239 RESID 35 (T): H 9.090 9.090 8.630 0.460 RESID 36 (F): N 122.200 122.200 123.116 -0.916 RESID 36 (F): HA 5.460 5.460 5.048 0.412 RESID 36 (F): C 173.200 173.200 172.879 0.321 RESID 36 (F): CA 55.500 55.500 56.020 -0.520 RESID 36 (F): CB 41.600 41.600 41.078 0.522 RESID 36 (F): H 8.810 8.810 7.950 0.860 RESID 37 (H): N 118.700 118.700 118.362 0.338 RESID 37 (H): HA 5.310 5.310 4.973 0.337 RESID 37 (H): C 175.600 175.600 174.684 0.916 RESID 37 (H): CA 55.300 55.300 55.876 -0.576 RESID 37 (H): CB 34.400 34.400 33.272 1.128 RESID 37 (H): H 8.740 8.740 8.872 -0.132 RESID 38 (Y): N 118.000 118.000 116.669 1.331 RESID 38 (Y): HA 6.240 6.240 5.186 1.054 RESID 38 (Y): C 174.000 174.000 173.371 0.629 RESID 38 (Y): CA 55.700 55.700 55.956 -0.256 RESID 38 (Y): CB 44.300 44.300 41.562 2.738 RESID 38 (Y): H 9.530 9.530 8.619 0.911 RESID 39 (R): N 120.600 120.600 125.210 -4.610 RESID 39 (R): HA 5.360 5.360 4.711 0.649 RESID 39 (R): C 175.200 175.200 175.152 0.048 RESID 39 (R): CA 55.100 55.100 54.867 0.233 RESID 39 (R): CB 34.700 34.700 33.188 1.512 RESID 39 (R): H 9.340 9.340 8.371 0.969 RESID 40 (T): N 123.200 123.200 119.785 3.415 RESID 40 (T): HA 5.480 5.480 5.012 0.468 RESID 40 (T): C 173.600 173.600 173.654 -0.054 RESID 40 (T): CA 61.300 61.300 60.675 0.625 RESID 40 (T): CB 70.100 70.100 68.968 1.132 RESID 40 (T): H 9.220 9.220 8.071 1.149 RESID 41 (L): N 128.300 128.300 122.039 6.261 RESID 41 (L): HA 5.280 5.280 5.140 0.140 RESID 41 (L): C 176.700 176.700 174.934 1.766 RESID 41 (L): CA 53.700 53.700 52.977 0.723 RESID 41 (L): CB 44.800 44.800 45.475 -0.675 RESID 41 (L): H 9.770 9.770 7.796 1.974 RESID 42 (H): N 118.700 118.700 119.412 -0.712 RESID 42 (H): HA 4.420 4.420 4.682 -0.262 RESID 42 (H): C 175.700 175.700 176.833 -1.133 RESID 42 (H): CA 57.600 57.600 57.922 -0.322 RESID 42 (H): CB 31.500 31.500 31.153 0.347 RESID 42 (H): H 8.230 8.230 8.706 -0.476 RESID 43 (S): N 115.100 115.100 121.437 -6.337 RESID 43 (S): HA 4.370 4.370 4.265 0.105 RESID 43 (S): C 174.800 174.800 174.996 -0.196 RESID 43 (S): CA 57.900 57.900 61.328 -3.428 RESID 43 (S): CB 63.300 63.300 63.663 -0.363 RESID 43 (S): H 8.740 8.740 8.902 -0.162 RESID 44 (D): N 120.800 120.800 118.769 2.031 RESID 44 (D): HA 4.610 4.610 4.799 -0.189 RESID 44 (D): C 176.200 176.200 176.115 0.085 RESID 44 (D): CA 53.100 53.100 54.127 -1.027 RESID 44 (D): CB 40.900 40.900 41.705 -0.805 RESID 44 (D): H 8.020 8.020 8.336 -0.316 RESID 45 (D): N 118.700 118.700 120.627 -1.927 RESID 45 (D): HA 4.360 4.360 4.443 -0.083 RESID 45 (D): C 177.400 177.400 177.053 0.347 RESID 45 (D): CA 56.300 56.300 56.291 0.009 RESID 45 (D): CB 40.500 40.500 41.363 -0.863 RESID 45 (D): H 8.140 8.140 8.609 -0.469 RESID 46 (E): N 118.700 118.700 118.645 0.055 RESID 46 (E): HA 4.120 4.120 4.316 -0.196 RESID 46 (E): C 177.300 177.300 177.227 0.073 RESID 46 (E): CA 57.800 57.800 56.922 0.878 RESID 46 (E): CB 29.700 29.700 30.379 -0.679 RESID 46 (E): H 8.290 8.290 8.214 0.076 RESID 47 (G): N 109.200 109.200 108.408 0.792 RESID 47 (G): C 174.700 174.700 174.724 -0.024 RESID 47 (G): CA 46.800 46.800 45.405 1.395 RESID 47 (G): H 8.000 8.000 8.275 -0.275 RESID 48 (T): N 117.500 117.500 114.142 3.358 RESID 48 (T): HA 3.940 3.940 4.285 -0.345 RESID 48 (T): C 174.500 174.500 173.613 0.887 RESID 48 (T): CA 64.200 64.200 62.181 2.019 RESID 48 (T): CB 68.800 68.800 70.130 -1.330 RESID 48 (T): H 8.730 8.730 7.683 1.047 RESID 49 (V): N 127.100 127.100 128.013 -0.913 RESID 49 (V): HA 4.180 4.180 4.108 0.072 RESID 49 (V): C 176.800 176.800 175.824 0.976 RESID 49 (V): CA 63.000 63.000 61.882 1.118 RESID 49 (V): CB 32.700 32.700 32.584 0.116 RESID 49 (V): H 8.560 8.560 8.629 -0.069 RESID 50 (L): N 129.000 129.000 127.010 1.990 RESID 50 (L): HA 4.390 4.390 4.615 -0.225 RESID 50 (L): C 175.700 175.700 176.513 -0.813 RESID 50 (L): CA 57.000 57.000 56.059 0.941 RESID 50 (L): CB 44.200 44.200 42.996 1.204 RESID 50 (L): H 9.270 9.270 8.478 0.792 RESID 51 (D): N 113.700 113.700 118.595 -4.895 RESID 51 (D): HA 5.090 5.090 4.798 0.292 RESID 51 (D): C 174.300 174.300 173.567 0.733 RESID 51 (D): CA 54.500 54.500 53.787 0.713 RESID 51 (D): CB 48.400 48.400 45.145 3.255 RESID 51 (D): H 7.360 7.360 7.878 -0.518 RESID 52 (D): N 120.000 120.000 121.653 -1.653 RESID 52 (D): HA 5.160 5.160 4.774 0.386 RESID 52 (D): C 177.000 177.000 174.805 2.195 RESID 52 (D): CA 53.300 53.300 53.623 -0.323 RESID 52 (D): CB 43.400 43.400 43.950 -0.549 RESID 52 (D): H 8.330 8.330 8.258 0.072 RESID 53 (S): N 123.900 123.900 118.964 4.936 RESID 53 (S): HA 4.430 4.430 4.582 -0.152 RESID 53 (S): C 177.300 177.300 175.848 1.452 RESID 53 (S): CA 62.700 62.700 60.072 2.628 RESID 53 (S): CB 61.200 61.200 65.225 -4.025 RESID 53 (S): H 8.930 8.930 8.173 0.757 RESID 54 (R): N 123.800 123.800 121.118 2.682 RESID 54 (R): HA 3.550 3.550 3.681 -0.131 RESID 54 (R): C 179.500 179.500 177.620 1.880 RESID 54 (R): CA 59.700 59.700 57.743 1.957 RESID 54 (R): CB 29.100 29.100 28.300 0.800 RESID 54 (R): H 8.430 8.430 7.894 0.536 RESID 55 (A): N 121.900 121.900 121.741 0.159 RESID 55 (A): HA 4.100 4.100 4.107 -0.007 RESID 55 (A): C 179.100 179.100 178.919 0.181 RESID 55 (A): CA 54.400 54.400 54.220 0.180 RESID 55 (A): CB 18.000 18.000 18.268 -0.268 RESID 55 (A): H 7.460 7.460 8.192 -0.732 RESID 56 (R): N 115.000 115.000 117.716 -2.716 RESID 56 (R): HA 4.430 4.430 4.336 0.094 RESID 56 (R): C 177.300 177.300 177.426 -0.126 RESID 56 (R): CA 56.700 56.700 55.382 1.319 RESID 56 (R): CB 30.900 30.900 30.540 0.360 RESID 56 (R): H 7.490 7.490 7.790 -0.300 RESID 57 (G): N 106.700 106.700 107.133 -0.433 RESID 57 (G): C 173.600 173.600 174.353 -0.753 RESID 57 (G): CA 46.000 46.000 45.295 0.705 RESID 57 (G): H 7.750 7.750 7.771 -0.021 RESID 58 (K): N 120.200 120.200 120.823 -0.623 RESID 58 (K): HA 4.850 4.850 4.876 -0.026 RESID 58 (K): C 172.900 172.900 174.614 -1.714 RESID 58 (K): CA 53.800 53.800 52.760 1.040 RESID 58 (K): CB 34.400 34.400 33.545 0.855 RESID 58 (K): H 7.580 7.580 7.920 -0.340 RESID 59 (P): HA 4.050 4.050 4.242 -0.192 RESID 59 (P): C 175.700 175.700 176.502 -0.802 RESID 59 (P): CA 62.400 62.400 62.003 0.397 RESID 59 (P): CB 31.400 31.400 32.100 -0.700 RESID 60 (M): N 121.300 121.300 120.979 0.321 RESID 60 (M): HA 4.350 4.350 4.658 -0.308 RESID 60 (M): C 173.400 173.400 174.720 -1.320 RESID 60 (M): CA 53.600 53.600 54.220 -0.620 RESID 60 (M): CB 31.900 31.900 33.032 -1.132 RESID 60 (M): H 8.300 8.300 8.408 -0.108 RESID 61 (E): N 119.700 119.700 118.337 1.363 RESID 61 (E): HA 5.190 5.190 4.497 0.693 RESID 61 (E): C 175.200 175.200 175.254 -0.054 RESID 61 (E): CA 54.000 54.000 55.918 -1.918 RESID 61 (E): CB 32.900 32.900 31.864 1.036 RESID 61 (E): H 7.480 7.480 8.295 -0.815 RESID 62 (L): N 124.200 124.200 126.060 -1.860 RESID 62 (L): HA 4.520 4.520 4.415 0.105 RESID 62 (L): C 174.200 174.200 174.525 -0.325 RESID 62 (L): CA 54.600 54.600 53.502 1.098 RESID 62 (L): CB 47.200 47.200 45.615 1.585 RESID 62 (L): H 9.000 9.000 8.419 0.581 RESID 63 (I): N 125.700 125.700 124.761 0.939 RESID 63 (I): HA 4.860 4.860 4.489 0.371 RESID 63 (I): C 176.200 176.200 175.985 0.215 RESID 63 (I): CA 59.600 59.600 59.538 0.062 RESID 63 (I): CB 37.600 37.600 39.283 -1.683 RESID 63 (I): H 8.710 8.710 8.287 0.423 RESID 64 (I): N 130.100 130.100 127.828 2.272 RESID 64 (I): HA 3.770 3.770 4.155 -0.385 RESID 64 (I): C 178.100 178.100 176.346 1.754 RESID 64 (I): CA 60.500 60.500 59.676 0.824 RESID 64 (I): CB 35.500 35.500 35.687 -0.187 RESID 64 (I): H 9.170 9.170 8.516 0.654 RESID 65 (G): N 117.300 117.300 117.289 0.011 RESID 65 (G): C 175.600 175.600 174.151 1.449 RESID 65 (G): CA 45.800 45.800 46.449 -0.649 RESID 65 (G): H 9.370 9.370 8.725 0.645 RESID 66 (K): N 119.500 119.500 118.821 0.679 RESID 66 (K): HA 4.500 4.500 4.379 0.121 RESID 66 (K): C 176.300 176.300 175.452 0.848 RESID 66 (K): CA 54.700 54.700 56.985 -2.285 RESID 66 (K): CB 31.000 31.000 33.805 -2.805 RESID 66 (K): H 7.900 7.900 8.484 -0.584 RESID 67 (K): N 119.100 119.100 119.525 -0.425 RESID 67 (K): HA 3.990 3.990 4.520 -0.530 RESID 67 (K): C 176.200 176.200 174.762 1.438 RESID 67 (K): CA 56.200 56.200 56.458 -0.258 RESID 67 (K): CB 28.800 28.800 32.392 -3.592 RESID 67 (K): H 9.080 9.080 7.973 1.107 RESID 68 (F): N 121.700 121.700 119.583 2.117 RESID 68 (F): HA 4.390 4.390 4.695 -0.305 RESID 68 (F): C 177.700 177.700 175.502 2.198 RESID 68 (F): CA 59.700 59.700 58.158 1.542 RESID 68 (F): CB 40.100 40.100 42.410 -2.310 RESID 68 (F): H 8.310 8.310 8.111 0.199 RESID 69 (K): N 122.800 122.800 123.386 -0.586 RESID 69 (K): HA 3.710 3.710 4.345 -0.635 RESID 69 (K): C 173.900 173.900 176.154 -2.254 RESID 69 (K): CA 58.200 58.200 56.960 1.240 RESID 69 (K): CB 32.500 32.500 32.711 -0.211 RESID 69 (K): H 7.030 7.030 8.026 -0.996 RESID 70 (L): N 117.500 117.500 123.361 -5.861 RESID 70 (L): HA 4.900 4.900 4.821 0.079 RESID 70 (L): CA 50.600 50.600 52.237 -1.637 RESID 70 (L): CB 42.900 42.900 43.141 -0.241 RESID 70 (L): H 5.740 5.740 7.902 -2.162 RESID 71 (P): HA 4.410 4.410 4.709 -0.299 RESID 71 (P): C 179.300 179.300 178.257 1.043 RESID 71 (P): CA 65.800 65.800 64.371 1.429 RESID 71 (P): CB 32.300 32.300 32.245 0.055 RESID 72 (V): N 116.600 116.600 119.086 -2.486 RESID 72 (V): HA 4.030 4.030 3.728 0.302 RESID 72 (V): C 176.800 176.800 177.140 -0.340 RESID 72 (V): CA 64.200 64.200 65.571 -1.371 RESID 72 (V): CB 30.800 30.800 31.767 -0.967 RESID 72 (V): H 8.870 8.870 8.108 0.762 RESID 73 (W): N 119.900 119.900 119.450 0.450 RESID 73 (W): HA 4.200 4.200 4.129 0.071 RESID 73 (W): C 177.700 177.700 178.140 -0.440 RESID 73 (W): CA 59.500 59.500 60.702 -1.202 RESID 73 (W): CB 28.300 28.300 28.283 0.017 RESID 73 (W): H 7.800 7.800 8.187 -0.387 RESID 74 (E): N 118.000 118.000 117.444 0.556 RESID 74 (E): HA 3.590 3.590 4.065 -0.475 RESID 74 (E): C 177.100 177.100 179.065 -1.965 RESID 74 (E): CA 60.800 60.800 59.461 1.339 RESID 74 (E): CB 29.300 29.300 29.416 -0.116 RESID 74 (E): H 7.320 7.320 7.801 -0.481 RESID 75 (T): N 114.400 114.400 116.445 -2.045 RESID 75 (T): HA 3.600 3.600 3.939 -0.339 RESID 75 (T): CA 66.100 66.100 66.365 -0.265 RESID 75 (T): CB 68.800 68.800 68.757 0.043 RESID 75 (T): H 7.450 7.450 7.430 0.020 RESID 76 (I): N 112.600 112.600 121.144 -8.544 RESID 76 (I): H 7.830 7.830 7.916 -0.086 RESID 77 (V): N 122.300 122.300 114.475 7.825 RESID 77 (V): HA 3.040 3.040 3.640 -0.600 RESID 77 (V): C 175.700 175.700 177.109 -1.409 RESID 77 (V): CA 66.200 66.200 64.105 2.095 RESID 77 (V): CB 30.700 30.700 31.041 -0.341 RESID 77 (V): H 7.720 7.720 7.628 0.092 RESID 78 (C): N 110.600 110.600 120.922 -10.322 RESID 78 (C): HA 2.130 2.130 3.546 -1.416 RESID 78 (C): C 172.800 172.800 175.628 -2.828 RESID 78 (C): CA 59.900 59.900 61.219 -1.319 RESID 78 (C): CB 26.100 26.100 26.843 -0.744 RESID 78 (C): H 6.270 6.270 7.831 -1.561 RESID 79 (T): N 106.300 106.300 111.823 -5.523 RESID 79 (T): HA 4.480 4.480 4.220 0.260 RESID 79 (T): C 174.400 174.400 173.326 1.074 RESID 79 (T): CA 61.100 61.100 62.489 -1.389 RESID 79 (T): CB 70.800 70.800 68.474 2.326 RESID 79 (T): H 7.000 7.000 7.547 -0.547 RESID 80 (M): N 122.800 122.800 119.684 3.116 RESID 80 (M): HA 4.630 4.630 4.831 -0.201 RESID 80 (M): C 173.300 173.300 174.153 -0.853 RESID 80 (M): CA 56.500 56.500 54.602 1.898 RESID 80 (M): CB 35.800 35.800 36.177 -0.377 RESID 80 (M): H 7.440 7.440 7.019 0.421 RESID 81 (R): N 115.000 115.000 117.859 -2.859 RESID 81 (R): HA 4.380 4.380 4.831 -0.451 RESID 81 (R): C 177.300 177.300 174.940 2.360 RESID 81 (R): CA 55.100 55.100 53.777 1.323 RESID 81 (R): CB 33.700 33.700 32.435 1.265 RESID 81 (R): H 7.260 7.260 8.230 -0.970 RESID 82 (E): N 119.400 119.400 121.341 -1.941 RESID 82 (E): HA 3.470 3.470 4.156 -0.686 RESID 82 (E): C 176.300 176.300 176.913 -0.613 RESID 82 (E): CA 60.100 60.100 58.109 1.991 RESID 82 (E): CB 30.100 30.100 29.336 0.764 RESID 82 (E): H 8.760 8.760 8.919 -0.159 RESID 83 (G): N 111.800 111.800 112.703 -0.903 RESID 83 (G): C 173.500 173.500 173.875 -0.375 RESID 83 (G): CA 45.500 45.500 45.044 0.456 RESID 83 (G): H 8.240 8.240 8.627 -0.387 RESID 84 (E): N 122.600 122.600 120.954 1.646 RESID 84 (E): HA 4.350 4.350 5.075 -0.725 RESID 84 (E): C 175.200 175.200 174.818 0.382 RESID 84 (E): CA 56.000 56.000 55.017 0.983 RESID 84 (E): CB 33.900 33.900 32.073 1.827 RESID 84 (E): H 7.890 7.890 7.986 -0.096 RESID 85 (I): N 123.800 123.800 126.408 -2.608 RESID 85 (I): HA 5.160 5.160 4.600 0.560 RESID 85 (I): C 175.700 175.700 174.041 1.659 RESID 85 (I): CA 60.400 60.400 60.298 0.102 RESID 85 (I): CB 39.900 39.900 39.570 0.330 RESID 85 (I): H 8.840 8.840 8.650 0.190 RESID 86 (A): N 129.100 129.100 130.258 -1.158 RESID 86 (A): HA 4.880 4.880 4.756 0.124 RESID 86 (A): C 173.600 173.600 174.500 -0.900 RESID 86 (A): CA 50.800 50.800 50.916 -0.116 RESID 86 (A): CB 24.200 24.200 22.886 1.314 RESID 86 (A): H 9.110 9.110 8.727 0.383 RESID 87 (Q): N 116.800 116.800 124.311 -7.511 RESID 87 (Q): HA 5.470 5.470 4.840 0.630 RESID 87 (Q): C 174.900 174.900 174.360 0.540 RESID 87 (Q): CA 53.600 53.600 54.309 -0.709 RESID 87 (Q): CB 31.800 31.800 31.350 0.450 RESID 87 (Q): H 8.720 8.720 8.062 0.658 RESID 88 (F): N 120.100 120.100 121.148 -1.048 RESID 88 (F): HA 5.250 5.250 4.866 0.384 RESID 88 (F): C 174.300 174.300 173.453 0.847 RESID 88 (F): CA 55.600 55.600 57.043 -1.443 RESID 88 (F): CB 41.100 41.100 40.147 0.953 RESID 88 (F): H 9.050 9.050 8.161 0.889 RESID 89 (L): N 129.500 129.500 117.534 11.966 RESID 89 (L): HA 4.850 4.850 5.559 -0.709 RESID 89 (L): C 176.600 176.600 176.400 0.200 RESID 89 (L): CA 55.200 55.200 53.985 1.215 RESID 89 (L): CB 42.300 42.300 42.460 -0.160 RESID 89 (L): H 9.000 9.000 8.702 0.298 RESID 90 (C): N 127.300 127.300 118.336 8.964 RESID 90 (C): HA 5.130 5.130 4.774 0.356 RESID 90 (C): C 172.600 172.600 173.494 -0.894 RESID 90 (C): CA 58.800 58.800 58.544 0.257 RESID 90 (C): CB 30.500 30.500 32.074 -1.574 RESID 90 (C): H 9.210 9.210 8.343 0.867 RESID 91 (D): N 119.900 119.900 122.065 -2.165 RESID 91 (D): HA 4.520 4.520 4.752 -0.232 RESID 91 (D): C 175.900 175.900 178.233 -2.333 RESID 91 (D): CA 54.600 54.600 54.694 -0.094 RESID 91 (D): CB 43.000 43.000 42.901 0.099 RESID 91 (D): H 8.410 8.410 8.823 -0.413 RESID 92 (I): N 118.600 118.600 122.637 -4.037 RESID 92 (I): HA 3.480 3.480 3.826 -0.346 RESID 92 (I): C 177.900 177.900 177.047 0.853 RESID 92 (I): CA 65.500 65.500 63.781 1.719 RESID 92 (I): CB 38.800 38.800 37.660 1.140 RESID 92 (I): H 8.300 8.300 8.441 -0.141 RESID 93 (K): N 116.400 116.400 118.954 -2.554 RESID 93 (K): HA 4.110 4.110 3.931 0.179 RESID 93 (K): C 177.500 177.500 177.928 -0.428 RESID 93 (K): CA 58.800 58.800 58.785 0.015 RESID 93 (K): CB 30.800 30.800 31.865 -1.065 RESID 93 (K): H 8.560 8.560 7.736 0.824 RESID 94 (H): N 115.700 115.700 116.190 -0.490 RESID 94 (H): HA 4.780 4.780 4.665 0.115 RESID 94 (H): C 178.400 178.400 176.883 1.517 RESID 94 (H): CA 57.800 57.800 58.183 -0.383 RESID 94 (H): CB 33.600 33.600 31.642 1.958 RESID 94 (H): H 7.880 7.880 7.657 0.223 RESID 95 (V): N 108.600 108.600 116.275 -7.675 RESID 95 (V): HA 4.800 4.800 4.378 0.422 RESID 95 (V): C 177.100 177.100 177.368 -0.268 RESID 95 (V): CA 61.100 61.100 62.436 -1.336 RESID 95 (V): CB 32.800 32.800 31.435 1.365 RESID 95 (V): H 8.160 8.160 7.644 0.516 RESID 96 (V): N 125.000 125.000 122.515 2.485 RESID 96 (V): HA 3.990 3.990 3.844 0.146 RESID 96 (V): C 177.500 177.500 176.357 1.143 RESID 96 (V): CA 65.800 65.800 65.892 -0.092 RESID 96 (V): CB 32.200 32.200 32.039 0.161 RESID 96 (V): H 7.440 7.440 7.637 -0.197 RESID 97 (L): N 116.800 116.800 113.412 3.388 RESID 97 (L): HA 4.530 4.530 4.589 -0.059 RESID 97 (L): C 177.300 177.300 177.370 -0.070 RESID 97 (L): CA 54.600 54.600 54.086 0.514 RESID 97 (L): CB 42.000 42.000 41.408 0.592 RESID 97 (L): H 8.590 8.590 7.934 0.656 RESID 98 (Y): N 119.500 119.500 123.607 -4.107 RESID 98 (Y): HA 3.860 3.860 4.256 -0.396 RESID 98 (Y): C 172.100 172.100 174.402 -2.302 RESID 98 (Y): CA 64.900 64.900 62.984 1.916 RESID 98 (Y): CB 36.900 36.900 35.706 1.194 RESID 98 (Y): H 8.180 8.180 7.642 0.538 RESID 99 (P): HA 4.000 4.000 4.020 -0.020 RESID 99 (P): C 176.800 176.800 177.854 -1.054 RESID 99 (P): CA 67.400 67.400 65.379 2.021 RESID 99 (P): CB 31.100 31.100 30.723 0.377 RESID 100 (L): N 114.900 114.900 116.672 -1.772 RESID 100 (L): HA 3.930 3.930 4.146 -0.216 RESID 100 (L): C 179.800 179.800 178.387 1.413 RESID 100 (L): CA 58.000 58.000 57.070 0.930 RESID 100 (L): CB 42.200 42.200 41.626 0.574 RESID 100 (L): H 6.990 6.990 7.045 -0.055 RESID 101 (V): N 120.400 120.400 117.774 2.626 RESID 101 (V): HA 3.420 3.420 3.756 -0.336 RESID 101 (V): C 178.200 178.200 177.074 1.126 RESID 101 (V): CA 65.800 65.800 64.790 1.010 RESID 101 (V): CB 31.900 31.900 31.407 0.493 RESID 101 (V): H 7.650 7.650 7.650 0.000 RESID 102 (A): N 123.400 123.400 122.734 0.666 RESID 102 (A): HA 3.690 3.690 3.880 -0.190 RESID 102 (A): C 179.600 179.600 178.177 1.423 RESID 102 (A): CA 55.000 55.000 55.119 -0.119 RESID 102 (A): CB 18.100 18.100 18.527 -0.427 RESID 102 (A): H 9.090 9.090 7.561 1.529 RESID 103 (K): N 117.600 117.600 116.862 0.738 RESID 103 (K): HA 3.460 3.460 4.278 -0.818 RESID 103 (K): C 178.300 178.300 175.783 2.517 RESID 103 (K): CA 60.700 60.700 56.925 3.775 RESID 103 (K): CB 32.200 32.200 31.104 1.097 RESID 103 (K): H 7.570 7.570 7.937 -0.367 RESID 104 (S): N 113.800 113.800 113.972 -0.172 RESID 104 (S): HA 4.350 4.350 4.585 -0.235 RESID 104 (S): C 176.600 176.600 175.205 1.395 RESID 104 (S): CA 61.500 61.500 58.969 2.530 RESID 104 (S): CB 63.000 63.000 64.677 -1.677 RESID 104 (S): H 7.170 7.170 7.903 -0.733 RESID 105 (L): N 121.800 121.800 122.042 -0.242 RESID 105 (L): HA 4.200 4.200 4.038 0.162 RESID 105 (L): C 179.700 179.700 177.438 2.262 RESID 105 (L): CA 57.400 57.400 57.633 -0.233 RESID 105 (L): CB 41.200 41.200 41.827 -0.626 RESID 105 (L): H 8.010 8.010 8.280 -0.270 RESID 106 (R): N 118.200 118.200 119.132 -0.932 RESID 106 (R): HA 4.090 4.090 4.253 -0.163 RESID 106 (R): C 177.500 177.500 177.064 0.436 RESID 106 (R): CA 58.800 58.800 57.849 0.951 RESID 106 (R): CB 31.100 31.100 30.103 0.997 RESID 106 (R): H 8.140 8.140 7.680 0.460 RESID 107 (N): N 117.900 117.900 116.164 1.736 RESID 107 (N): HA 4.690 4.690 4.567 0.123 RESID 107 (N): C 176.200 176.200 177.098 -0.898 RESID 107 (N): CA 54.200 54.200 55.664 -1.464 RESID 107 (N): CB 38.400 38.400 38.821 -0.421 RESID 107 (N): H 7.780 7.780 8.282 -0.502 RESID 108 (I): N 120.800 120.800 121.034 -0.234 RESID 108 (I): HA 4.100 4.100 3.798 0.302 RESID 108 (I): C 176.800 176.800 177.533 -0.733 RESID 108 (I): CA 62.700 62.700 63.085 -0.385 RESID 108 (I): CB 38.500 38.500 36.577 1.923 RESID 108 (I): H 8.040 8.040 7.768 0.272 RESID 109 (A): N 125.800 125.800 119.459 6.341 RESID 109 (A): HA 4.370 4.370 4.145 0.225 RESID 109 (A): C 177.900 177.900 178.672 -0.772 RESID 109 (A): CA 53.100 53.100 52.950 0.150 RESID 109 (A): CB 19.200 19.200 17.824 1.376 RESID 109 (A): H 8.110 8.110 7.535 0.575 RESID 110 (V): N 116.500 116.500 118.600 -2.100 RESID 110 (V): HA 4.240 4.240 3.767 0.473 RESID 110 (V): C 176.700 176.700 176.551 0.149 RESID 110 (V): CA 62.300 62.300 64.595 -2.295 RESID 110 (V): CB 32.500 32.500 31.975 0.525 RESID 110 (V): H 7.900 7.900 7.418 0.482 RESID 111 (G): N 111.700 111.700 106.500 5.200 RESID 111 (G): C 174.000 174.000 173.230 0.770 RESID 111 (G): CA 45.500 45.500 45.181 0.319 RESID 111 (G): H 8.300 8.300 7.491 0.809 RESID 112 (K): N 120.400 120.400 122.977 -2.577 RESID 112 (K): HA 4.350 4.350 4.675 -0.325 RESID 112 (K): C 176.000 176.000 174.476 1.524 RESID 112 (K): CA 55.800 55.800 55.116 0.684 RESID 112 (K): CB 33.500 33.500 34.298 -0.798 RESID 112 (K): H 8.140 8.140 8.352 -0.212 RESID 113 (D): N 123.200 123.200 122.331 0.869 RESID 113 (D): HA 4.840 4.840 4.390 0.450 RESID 113 (D): C 175.500 175.500 174.889 0.611 RESID 113 (D): CA 52.300 52.300 55.107 -2.807 RESID 113 (D): CB 41.600 41.600 41.222 0.378 RESID 113 (D): H 8.490 8.490 8.392 0.098 RESID 114 (P): HA 4.410 4.410 4.466 -0.056 RESID 114 (P): C 177.400 177.400 178.264 -0.864 RESID 114 (P): CA 64.000 64.000 64.427 -0.427 RESID 114 (P): CB 32.200 32.200 32.889 -0.689 RESID 115 (L): N 119.800 119.800 117.318 2.482 RESID 115 (L): HA 4.290 4.290 4.033 0.257 RESID 115 (L): C 177.700 177.700 177.685 0.015 RESID 115 (L): CA 55.000 55.000 55.968 -0.968 RESID 115 (L): CB 41.500 41.500 41.900 -0.400 RESID 115 (L): H 8.420 8.420 8.050 0.370 RESID 116 (E): N 121.000 121.000 120.104 0.896 RESID 116 (E): HA 4.120 4.120 4.201 -0.081 RESID 116 (E): C 177.400 177.400 176.263 1.137 RESID 116 (E): CA 57.700 57.700 56.253 1.447 RESID 116 (E): CB 30.000 30.000 28.869 1.131 RESID 116 (E): H 7.960 7.960 8.113 -0.153 RESID 117 (G): N 110.400 110.400 113.972 -3.572 RESID 117 (G): C 174.500 174.500 173.961 0.539 RESID 117 (G): CA 45.600 45.600 44.983 0.618 RESID 117 (G): H 8.530 8.530 8.233 0.297 RESID 118 (Q): N 119.200 119.200 120.851 -1.651 RESID 118 (Q): HA 4.350 4.350 4.301 0.049 RESID 118 (Q): CA 56.000 56.000 55.575 0.425 RESID 118 (Q): CB 29.500 29.500 29.715 -0.215 RESID 118 (Q): H 8.110 8.110 8.378 -0.268 RESID 120 (H): HA 4.490 4.490 4.571 -0.081 RESID 120 (H): CA 59.000 59.000 57.605 1.395 RESID 120 (H): CB 28.200 28.200 30.433 -2.233 RESID 121 (C): C 177.700 177.700 174.762 2.938 RESID 122 (C): N 120.900 120.900 118.419 2.481 RESID 122 (C): HA 4.700 4.700 4.752 -0.052 RESID 122 (C): CA 52.200 52.200 57.319 -5.120 RESID 122 (C): CB 42.600 42.600 25.343 17.257 RESID 122 (C): H 8.020 8.020 8.084 -0.064 RESID 123 (G): C 174.200 174.200 172.887 1.313 RESID 123 (G): CA 45.400 45.400 44.776 0.624 RESID 124 (V): N 119.700 119.700 115.707 3.993 RESID 124 (V): HA 4.070 4.070 4.452 -0.382 RESID 124 (V): C 176.300 176.300 173.649 2.651 RESID 124 (V): CA 62.800 62.800 61.111 1.689 RESID 124 (V): CB 32.600 32.600 33.336 -0.736 RESID 124 (V): H 8.040 8.040 8.217 -0.177 RESID 125 (A): N 126.900 126.900 128.907 -2.007 RESID 125 (A): HA 4.240 4.240 4.471 -0.231 RESID 125 (A): C 177.800 177.800 176.834 0.966 RESID 125 (A): CA 53.000 53.000 52.049 0.951 RESID 125 (A): CB 19.000 19.000 20.650 -1.650 RESID 125 (A): H 8.420 8.420 8.155 0.265 RESID 126 (Q): N 118.900 118.900 124.734 -5.834 RESID 126 (Q): HA 4.270 4.270 4.375 -0.105 RESID 126 (Q): CA 56.200 56.200 55.593 0.607 RESID 126 (Q): CB 29.400 29.400 27.163 2.237 RESID 126 (Q): H 8.220 8.220 8.608 -0.388 RESID 128 (R): HA 4.290 4.290 4.266 0.024 RESID 128 (R): C 176.300 176.300 175.443 0.857 RESID 128 (R): CA 56.500 56.500 56.666 -0.166 RESID 128 (R): CB 31.100 31.100 29.170 1.930 RESID 129 (E): N 121.400 121.400 122.391 -0.991 RESID 129 (E): HA 4.200 4.200 4.368 -0.168 RESID 129 (E): CA 56.900 56.900 57.279 -0.379 RESID 129 (E): CB 30.300 30.300 30.521 -0.221 RESID 129 (E): H 8.450 8.450 8.521 -0.071 RESID 130 (H): HA 4.620 4.620 4.435 0.185 RESID 130 (H): CA 56.400 56.400 55.928 0.472 RESID 130 (H): CB 31.200 31.200 28.186 3.014 RESID 131 (S): HA 4.610 4.610 4.342 0.268 RESID 131 (S): CA 58.300 58.300 59.777 -1.477 RESID 131 (S): CB 61.900 61.900 63.454 -1.554 RESID 132 (S): HA 4.520 4.520 4.411 0.109 RESID 132 (S): C 175.400 175.400 176.148 -0.748 RESID 132 (S): CA 58.200 58.200 60.393 -2.193 RESID 132 (S): CB 63.900 63.900 63.195 0.705 RESID 133 (L): N 126.800 126.800 117.791 9.009 RESID 133 (L): HA 4.350 4.350 3.923 0.427 RESID 133 (L): C 178.000 178.000 176.778 1.222 RESID 133 (L): CA 55.600 55.600 56.151 -0.551 RESID 133 (L): CB 42.500 42.500 40.661 1.839 RESID 133 (L): H 9.620 9.620 8.269 1.351 RESID 134 (G): N 108.200 108.200 103.563 4.637 RESID 134 (G): C 173.200 173.200 172.511 0.689 RESID 134 (G): CA 45.200 45.200 44.894 0.306 RESID 134 (G): H 8.670 8.670 7.535 1.135 RESID 135 (H): N 117.400 117.400 117.026 0.374 RESID 135 (H): HA 4.800 4.800 4.263 0.537 RESID 135 (H): CA 54.800 54.800 55.735 -0.935 RESID 135 (H): CB 33.400 33.400 28.568 4.832 RESID 135 (H): H 7.460 7.460 8.183 -0.723 RESID 136 (A): HA 4.220 4.220 4.130 0.090 RESID 136 (A): C 179.700 179.700 178.141 1.559 RESID 136 (A): CA 55.600 55.600 54.020 1.580 RESID 136 (A): CB 18.500 18.500 18.876 -0.376 RESID 137 (D): N 117.900 117.900 118.130 -0.230 RESID 137 (D): HA 4.380 4.380 4.548 -0.168 RESID 137 (D): C 179.100 179.100 177.930 1.170 RESID 137 (D): CA 56.000 56.000 57.022 -1.022 RESID 137 (D): CB 38.000 38.000 41.189 -3.189 RESID 137 (D): H 9.040 9.040 8.409 0.631 RESID 138 (L): N 123.000 123.000 116.584 6.416 RESID 138 (L): HA 4.200 4.200 4.393 -0.193 RESID 138 (L): C 178.800 178.800 178.522 0.278 RESID 138 (L): CA 57.000 57.000 56.909 0.091 RESID 138 (L): CB 41.300 41.300 41.903 -0.603 RESID 138 (L): H 7.980 7.980 7.566 0.414 RESID 139 (D): N 120.800 120.800 119.945 0.855 RESID 139 (D): HA 4.480 4.480 4.449 0.031 RESID 139 (D): C 179.200 179.200 177.611 1.589 RESID 139 (D): CA 57.700 57.700 56.534 1.166 RESID 139 (D): CB 39.800 39.800 41.020 -1.220 RESID 139 (D): H 8.560 8.560 8.054 0.506 RESID 140 (A): N 122.100 122.100 120.969 1.131 RESID 140 (A): HA 4.190 4.190 4.095 0.095 RESID 140 (A): C 180.500 180.500 179.159 1.341 RESID 140 (A): CA 55.200 55.200 54.629 0.571 RESID 140 (A): CB 17.900 17.900 18.521 -0.621 RESID 140 (A): H 7.930 7.930 7.515 0.415 RESID 141 (L): N 119.100 119.100 116.755 2.345 RESID 141 (L): HA 4.180 4.180 4.279 -0.099 RESID 141 (L): C 178.400 178.400 178.443 -0.043 RESID 141 (L): CA 56.900 56.900 56.620 0.280 RESID 141 (L): CB 42.200 42.200 41.712 0.488 RESID 141 (L): H 7.390 7.390 7.505 -0.115 RESID 142 (Q): N 117.100 117.100 115.725 1.375 RESID 142 (Q): HA 4.110 4.110 4.021 0.089 RESID 142 (Q): C 177.900 177.900 177.942 -0.042 RESID 142 (Q): CA 58.600 58.600 57.853 0.747 RESID 142 (Q): CB 28.800 28.800 28.893 -0.093 RESID 142 (Q): H 8.040 8.040 8.087 -0.047 RESID 143 (Q): N 115.000 115.000 117.034 -2.034 RESID 143 (Q): HA 4.150 4.150 4.306 -0.156 RESID 143 (Q): C 176.100 176.100 176.197 -0.097 RESID 143 (Q): CA 57.200 57.200 56.601 0.599 RESID 143 (Q): CB 29.400 29.400 29.982 -0.582 RESID 143 (Q): H 7.480 7.480 8.219 -0.739 RESID 144 (N): N 116.000 116.000 116.810 -0.810 RESID 144 (N): HA 5.110 5.110 5.114 -0.004 RESID 144 (N): C 169.800 169.800 172.880 -3.080 RESID 144 (N): CA 51.100 51.100 50.876 0.224 RESID 144 (N): CB 39.700 39.700 40.145 -0.445 RESID 144 (N): H 7.690 7.690 7.965 -0.275 RESID 145 (P): HA 4.580 4.580 4.670 -0.090 RESID 145 (P): C 176.200 176.200 175.750 0.450 RESID 145 (P): CA 64.200 64.200 63.177 1.023 RESID 145 (P): CB 32.700 32.700 32.427 0.273 RESID 146 (Q): N 118.600 118.600 121.038 -2.438 RESID 146 (Q): HA 4.810 4.810 4.736 0.074 RESID 146 (Q): CA 53.000 53.000 52.458 0.542 RESID 146 (Q): CB 32.200 32.200 30.492 1.708 RESID 146 (Q): H 8.190 8.190 8.044 0.146 RESID 147 (P): HA 4.410 4.410 4.673 -0.263 RESID 147 (P): C 176.200 176.200 175.390 0.810 RESID 147 (P): CA 63.700 63.700 63.098 0.602 RESID 147 (P): CB 32.300 32.300 32.509 -0.209 RESID 148 (L): N 118.100 118.100 123.870 -5.770 RESID 148 (L): HA 4.850 4.850 4.482 0.368 RESID 148 (L): C 175.000 175.000 176.668 -1.668 RESID 148 (L): CA 52.500 52.500 53.541 -1.040 RESID 148 (L): CB 46.900 46.900 43.799 3.101 RESID 148 (L): H 7.210 7.210 8.115 -0.905 RESID 149 (I): N 119.200 119.200 118.993 0.207 RESID 149 (I): HA 4.860 4.860 4.185 0.675 RESID 149 (I): C 175.500 175.500 174.794 0.706 RESID 149 (I): CA 59.500 59.500 60.268 -0.768 RESID 149 (I): CB 40.300 40.300 38.084 2.216 RESID 149 (I): H 8.430 8.430 8.079 0.351 RESID 150 (F): N 122.900 122.900 124.489 -1.589 RESID 150 (F): HA 5.790 5.790 4.748 1.042 RESID 150 (F): C 174.900 174.900 174.288 0.612 RESID 150 (F): CA 56.100 56.100 56.456 -0.356 RESID 150 (F): CB 40.700 40.700 40.185 0.515 RESID 150 (F): H 8.870 8.870 8.773 0.097 RESID 151 (H): N 130.500 130.500 126.311 4.189 RESID 151 (H): HA 5.060 5.060 4.870 0.190 RESID 151 (H): C 174.500 174.500 174.576 -0.076 RESID 151 (H): CA 56.500 56.500 54.991 1.509 RESID 151 (H): CB 32.900 32.900 30.299 2.602 RESID 151 (H): H 10.150 10.150 8.570 1.580 RESID 152 (M): N 125.100 125.100 126.343 -1.243 RESID 152 (M): HA 5.430 5.430 5.164 0.266 RESID 152 (M): C 174.000 174.000 175.256 -1.256 RESID 152 (M): CA 53.600 53.600 52.701 0.899 RESID 152 (M): CB 37.400 37.400 33.250 4.150 RESID 152 (M): H 9.170 9.170 8.053 1.117 RESID 153 (E): N 122.400 122.400 123.537 -1.137 RESID 153 (E): HA 5.060 5.060 4.816 0.244 RESID 153 (E): C 175.200 175.200 174.892 0.308 RESID 153 (E): CA 53.900 53.900 55.446 -1.546 RESID 153 (E): CB 31.600 31.600 32.516 -0.916 RESID 153 (E): H 9.000 9.000 8.788 0.212 RESID 154 (M): N 125.100 125.100 127.375 -2.275 RESID 154 (M): HA 4.810 4.810 4.579 0.231 RESID 154 (M): C 175.900 175.900 174.923 0.977 RESID 154 (M): CA 55.000 55.000 56.728 -1.728 RESID 154 (M): CB 30.300 30.300 34.149 -3.849 RESID 154 (M): H 8.810 8.810 8.653 0.157 RESID 155 (L): N 132.100 132.100 121.864 10.236 RESID 155 (L): HA 4.530 4.530 4.862 -0.332 RESID 155 (L): C 177.700 177.700 176.712 0.988 RESID 155 (L): CA 56.800 56.800 54.756 2.044 RESID 155 (L): CB 42.100 42.100 43.214 -1.114 RESID 155 (L): H 9.290 9.290 8.181 1.109 RESID 156 (K): N 116.500 116.500 120.418 -3.918 RESID 156 (K): HA 4.670 4.670 4.773 -0.103 RESID 156 (K): C 173.200 173.200 174.019 -0.819 RESID 156 (K): CA 56.000 56.000 55.215 0.785 RESID 156 (K): CB 36.300 36.300 37.098 -0.798 RESID 156 (K): H 7.920 7.920 7.793 0.127 RESID 157 (V): N 124.800 124.800 123.242 1.558 RESID 157 (V): HA 4.700 4.700 4.822 -0.122 RESID 157 (V): C 175.500 175.500 174.213 1.287 RESID 157 (V): CA 62.500 62.500 60.731 1.769 RESID 157 (V): CB 33.600 33.600 35.142 -1.542 RESID 157 (V): H 9.230 9.230 8.246 0.984 RESID 158 (E): N 126.300 126.300 128.538 -2.238 RESID 158 (E): HA 4.760 4.760 4.669 0.091 RESID 158 (E): C 175.000 175.000 174.864 0.136 RESID 158 (E): CA 54.600 54.600 54.746 -0.146 RESID 158 (E): CB 34.000 34.000 33.712 0.287 RESID 158 (E): H 9.050 9.050 8.646 0.404 RESID 159 (S): N 120.600 120.600 118.873 1.727 RESID 159 (S): HA 4.430 4.430 4.728 -0.298 RESID 159 (S): C 171.900 171.900 172.684 -0.784 RESID 159 (S): CA 58.400 58.400 56.185 2.215 RESID 159 (S): CB 61.900 61.900 63.314 -1.414 RESID 159 (S): H 8.840 8.840 8.709 0.131 RESID 160 (P): HA 4.290 4.290 4.674 -0.384 RESID 160 (P): C 177.400 177.400 176.795 0.605 RESID 160 (P): CA 64.200 64.200 63.892 0.308 RESID 160 (P): CB 31.700 31.700 30.933 0.767 RESID 161 (G): N 110.400 110.400 114.344 -3.944 RESID 161 (G): C 175.600 175.600 175.053 0.547 RESID 161 (G): CA 45.400 45.400 45.861 -0.461 RESID 161 (G): H 8.440 8.440 8.445 -0.005 RESID 162 (T): N 108.200 108.200 117.715 -9.515 RESID 162 (T): HA 4.470 4.470 4.428 0.042 RESID 162 (T): C 173.400 173.400 175.287 -1.887 RESID 162 (T): CA 62.400 62.400 62.482 -0.082 RESID 162 (T): CB 70.300 70.300 70.270 0.030 RESID 162 (T): H 7.600 7.600 8.003 -0.403 RESID 163 (Y): N 117.900 117.900 122.807 -4.907 RESID 163 (Y): HA 4.940 4.940 4.620 0.320 RESID 163 (Y): C 174.300 174.300 175.734 -1.434 RESID 163 (Y): CA 54.700 54.700 56.918 -2.218 RESID 163 (Y): CB 40.300 40.300 38.581 1.720 RESID 163 (Y): H 7.070 7.070 7.710 -0.640 RESID 164 (Q): N 121.900 121.900 123.264 -1.364 RESID 164 (Q): HA 4.260 4.260 4.044 0.216 RESID 164 (Q): C 175.500 175.500 174.155 1.345 RESID 164 (Q): CA 55.700 55.700 56.143 -0.443 RESID 164 (Q): CB 29.500 29.500 28.485 1.015 RESID 164 (Q): H 8.720 8.720 8.602 0.118 RESID 165 (Q): N 125.000 125.000 122.569 2.431 RESID 165 (Q): HA 4.390 4.390 4.277 0.113 RESID 165 (Q): C 174.600 174.600 175.322 -0.722 RESID 165 (Q): CA 55.900 55.900 55.750 0.150 RESID 165 (Q): CB 30.200 30.200 29.302 0.898 RESID 165 (Q): H 8.640 8.640 8.438 0.202 N HA C CA CB H RESID 3 (D): ----- 0.389 0.526 -1.058 0.389 ----- RESID 4 (I): 0.115 -0.059 -0.276 0.662 0.285 -0.007 RESID 5 (I): -1.495 0.138 1.329 0.084 -0.359 0.009 RESID 6 (A): 3.682 0.102 0.994 -0.270 0.274 0.137 RESID 7 (R): 2.320 -0.092 2.173 0.911 0.345 0.729 RESID 8 (L): 1.213 -0.143 0.165 1.200 -1.082 0.299 RESID 9 (R): 1.036 -0.185 2.520 1.064 0.202 0.314 RESID 10 (E): 3.026 -0.086 -0.003 1.496 0.420 -0.037 RESID 11 (D): -1.972 0.621 0.219 -1.007 1.275 -0.023 RESID 12 (G): 0.379 ----- -0.886 2.027 ----- 0.188 RESID 13 (I): -0.008 0.743 1.095 -0.359 2.181 0.402 RESID 14 (Q): 4.531 -0.037 1.045 -0.485 -2.599 0.959 RESID 15 (K): 2.379 1.549 -0.716 0.533 2.151 0.483 RESID 16 (R): 2.852 0.167 1.017 -0.537 0.329 0.899 RESID 17 (V): 2.611 -0.431 -0.167 3.025 -2.232 0.758 RESID 18 (I): 2.829 -0.084 -0.588 -1.426 -0.286 0.190 RESID 19 (Q): 1.914 -0.010 -0.279 0.305 3.042 0.538 RESID 20 (E): 1.368 0.037 0.981 0.228 -0.118 0.059 RESID 21 (G): -1.999 ----- -2.351 -0.966 ----- 1.444 RESID 22 (R): -2.927 0.537 -0.306 -3.798 2.428 0.529 RESID 23 (G): 2.338 ----- 1.487 0.088 ----- 0.301 RESID 24 (E): -0.287 -0.064 0.773 -0.422 -0.054 0.220 RESID 25 (L): 1.287 -0.198 -0.916 0.357 1.161 0.291 RESID 26 (P): ----- -0.392 -2.860 0.110 -1.607 ----- RESID 27 (D): -0.136 -0.067 -0.227 -1.843 -0.849 -0.253 RESID 28 (F): 3.440 -0.076 0.586 1.121 1.619 -0.469 RESID 29 (Q): -0.139 -0.234 1.657 0.856 -0.477 0.672 RESID 30 (D): 4.126 -0.338 -0.165 1.842 0.297 0.436 RESID 31 (G): -1.624 ----- 2.538 0.345 ----- 0.141 RESID 32 (T): 8.092 0.155 -0.689 4.067 -1.078 1.264 RESID 33 (K): -1.439 0.611 0.269 0.336 1.988 0.798 RESID 34 (A): 3.223 0.573 -0.740 -0.257 1.127 1.045 RESID 35 (T): -2.435 0.438 0.144 -0.389 0.239 0.460 RESID 36 (F): -0.916 0.412 0.321 -0.520 0.522 0.860 RESID 37 (H): 0.338 0.337 0.916 -0.576 1.128 -0.132 RESID 38 (Y): 1.331 1.054 0.629 -0.256 2.738 0.911 RESID 39 (R): -4.610 0.649 0.048 0.233 1.512 0.969 RESID 40 (T): 3.415 0.468 -0.054 0.625 1.132 1.149 RESID 41 (L): 6.261 0.140 1.766 0.723 -0.675 1.974 RESID 42 (H): -0.712 -0.262 -1.133 -0.322 0.347 -0.476 RESID 43 (S): -6.337 0.105 -0.196 -3.428 -0.363 -0.162 RESID 44 (D): 2.031 -0.189 0.085 -1.027 -0.805 -0.316 RESID 45 (D): -1.927 -0.083 0.347 0.009 -0.863 -0.469 RESID 46 (E): 0.055 -0.196 0.073 0.878 -0.679 0.076 RESID 47 (G): 0.792 ----- -0.024 1.395 ----- -0.275 RESID 48 (T): 3.358 -0.345 0.887 2.019 -1.330 1.047 RESID 49 (V): -0.913 0.072 0.976 1.118 0.116 -0.069 RESID 50 (L): 1.990 -0.225 -0.813 0.941 1.204 0.792 RESID 51 (D): -4.895 0.292 0.733 0.713 3.255 -0.518 RESID 52 (D): -1.653 0.386 2.195 -0.323 -0.549 0.072 RESID 53 (S): 4.936 -0.152 1.452 2.628 -4.025 0.757 RESID 54 (R): 2.682 -0.131 1.880 1.957 0.800 0.536 RESID 55 (A): 0.159 -0.007 0.181 0.180 -0.268 -0.732 RESID 56 (R): -2.716 0.094 -0.126 1.319 0.360 -0.300 RESID 57 (G): -0.433 ----- -0.753 0.705 ----- -0.021 RESID 58 (K): -0.623 -0.026 -1.714 1.040 0.855 -0.340 RESID 59 (P): ----- -0.192 -0.802 0.397 -0.700 ----- RESID 60 (M): 0.321 -0.308 -1.320 -0.620 -1.132 -0.108 RESID 61 (E): 1.363 0.693 -0.054 -1.918 1.036 -0.815 RESID 62 (L): -1.860 0.105 -0.325 1.098 1.585 0.581 RESID 63 (I): 0.939 0.371 0.215 0.062 -1.683 0.423 RESID 64 (I): 2.272 -0.385 1.754 0.824 -0.187 0.654 RESID 65 (G): 0.011 ----- 1.449 -0.649 ----- 0.645 RESID 66 (K): 0.679 0.121 0.848 -2.285 -2.805 -0.584 RESID 67 (K): -0.425 -0.530 1.438 -0.258 -3.592 1.107 RESID 68 (F): 2.117 -0.305 2.198 1.542 -2.310 0.199 RESID 69 (K): -0.586 -0.635 -2.254 1.240 -0.211 -0.996 RESID 70 (L): -5.861 0.079 ----- -1.637 -0.241 -2.162 RESID 71 (P): ----- -0.299 1.043 1.429 0.055 ----- RESID 72 (V): -2.486 0.302 -0.340 -1.371 -0.967 0.762 RESID 73 (W): 0.450 0.071 -0.440 -1.202 0.017 -0.387 RESID 74 (E): 0.556 -0.475 -1.965 1.339 -0.116 -0.481 RESID 75 (T): -2.045 -0.339 ----- -0.265 0.043 0.020 RESID 76 (I): -8.544 ----- ----- ----- ----- -0.086 RESID 77 (V): 7.825 -0.600 -1.409 2.095 -0.341 0.092 RESID 78 (C): -10.322 -1.416 -2.828 -1.319 -0.744 -1.561 RESID 79 (T): -5.523 0.260 1.074 -1.389 2.326 -0.547 RESID 80 (M): 3.116 -0.201 -0.853 1.898 -0.377 0.421 RESID 81 (R): -2.859 -0.451 2.360 1.323 1.265 -0.970 RESID 82 (E): -1.941 -0.686 -0.613 1.991 0.764 -0.159 RESID 83 (G): -0.903 ----- -0.375 0.456 ----- -0.387 RESID 84 (E): 1.646 -0.725 0.382 0.983 1.827 -0.096 RESID 85 (I): -2.608 0.560 1.659 0.102 0.330 0.190 RESID 86 (A): -1.158 0.124 -0.900 -0.116 1.314 0.383 RESID 87 (Q): -7.511 0.630 0.540 -0.709 0.450 0.658 RESID 88 (F): -1.048 0.384 0.847 -1.443 0.953 0.889 RESID 89 (L): 11.966 -0.709 0.200 1.215 -0.160 0.298 RESID 90 (C): 8.964 0.356 -0.894 0.257 -1.574 0.867 RESID 91 (D): -2.165 -0.232 -2.333 -0.094 0.099 -0.413 RESID 92 (I): -4.037 -0.346 0.853 1.719 1.140 -0.141 RESID 93 (K): -2.554 0.179 -0.428 0.015 -1.065 0.824 RESID 94 (H): -0.490 0.115 1.517 -0.383 1.958 0.223 RESID 95 (V): -7.675 0.422 -0.268 -1.336 1.365 0.516 RESID 96 (V): 2.485 0.146 1.143 -0.092 0.161 -0.197 RESID 97 (L): 3.388 -0.059 -0.070 0.514 0.592 0.656 RESID 98 (Y): -4.107 -0.396 -2.302 1.916 1.194 0.538 RESID 99 (P): ----- -0.020 -1.054 2.021 0.377 ----- RESID 100 (L): -1.772 -0.216 1.413 0.930 0.574 -0.055 RESID 101 (V): 2.626 -0.336 1.126 1.010 0.493 0.000 RESID 102 (A): 0.666 -0.190 1.423 -0.119 -0.427 1.529 RESID 103 (K): 0.738 -0.818 2.517 3.775 1.097 -0.367 RESID 104 (S): -0.172 -0.235 1.395 2.530 -1.677 -0.733 RESID 105 (L): -0.242 0.162 2.262 -0.233 -0.626 -0.270 RESID 106 (R): -0.932 -0.163 0.436 0.951 0.997 0.460 RESID 107 (N): 1.736 0.123 -0.898 -1.464 -0.421 -0.502 RESID 108 (I): -0.234 0.302 -0.733 -0.385 1.923 0.272 RESID 109 (A): 6.341 0.225 -0.772 0.150 1.376 0.575 RESID 110 (V): -2.100 0.473 0.149 -2.295 0.525 0.482 RESID 111 (G): 5.200 ----- 0.770 0.319 ----- 0.809 RESID 112 (K): -2.577 -0.325 1.524 0.684 -0.798 -0.212 RESID 113 (D): 0.869 0.450 0.611 -2.807 0.378 0.098 RESID 114 (P): ----- -0.056 -0.864 -0.427 -0.689 ----- RESID 115 (L): 2.482 0.257 0.015 -0.968 -0.400 0.370 RESID 116 (E): 0.896 -0.081 1.137 1.447 1.131 -0.153 RESID 117 (G): -3.572 ----- 0.539 0.618 ----- 0.297 RESID 118 (Q): -1.651 0.049 ----- 0.425 -0.215 -0.268 RESID 120 (H): ----- -0.081 ----- 1.395 -2.233 ----- RESID 121 (C): ----- ----- 2.938 ----- ----- ----- RESID 122 (C): 2.481 -0.052 ----- -5.120 17.257 -0.064 RESID 123 (G): ----- ----- 1.313 0.624 ----- ----- RESID 124 (V): 3.993 -0.382 2.651 1.689 -0.736 -0.177 RESID 125 (A): -2.007 -0.231 0.966 0.951 -1.650 0.265 RESID 126 (Q): -5.834 -0.105 ----- 0.607 2.237 -0.388 RESID 128 (R): ----- 0.024 0.857 -0.166 1.930 ----- RESID 129 (E): -0.991 -0.168 ----- -0.379 -0.221 -0.071 RESID 130 (H): ----- 0.185 ----- 0.472 3.014 ----- RESID 131 (S): ----- 0.268 ----- -1.477 -1.554 ----- RESID 132 (S): ----- 0.109 -0.748 -2.193 0.705 ----- RESID 133 (L): 9.009 0.427 1.222 -0.551 1.839 1.351 RESID 134 (G): 4.637 ----- 0.689 0.306 ----- 1.135 RESID 135 (H): 0.374 0.537 ----- -0.935 4.832 -0.723 RESID 136 (A): ----- 0.090 1.559 1.580 -0.376 ----- RESID 137 (D): -0.230 -0.168 1.170 -1.022 -3.189 0.631 RESID 138 (L): 6.416 -0.193 0.278 0.091 -0.603 0.414 RESID 139 (D): 0.855 0.031 1.589 1.166 -1.220 0.506 RESID 140 (A): 1.131 0.095 1.341 0.571 -0.621 0.415 RESID 141 (L): 2.345 -0.099 -0.043 0.280 0.488 -0.115 RESID 142 (Q): 1.375 0.089 -0.042 0.747 -0.093 -0.047 RESID 143 (Q): -2.034 -0.156 -0.097 0.599 -0.582 -0.739 RESID 144 (N): -0.810 -0.004 -3.080 0.224 -0.445 -0.275 RESID 145 (P): ----- -0.090 0.450 1.023 0.273 ----- RESID 146 (Q): -2.438 0.074 ----- 0.542 1.708 0.146 RESID 147 (P): ----- -0.263 0.810 0.602 -0.209 ----- RESID 148 (L): -5.770 0.368 -1.668 -1.040 3.101 -0.905 RESID 149 (I): 0.207 0.675 0.706 -0.768 2.216 0.351 RESID 150 (F): -1.589 1.042 0.612 -0.356 0.515 0.097 RESID 151 (H): 4.189 0.190 -0.076 1.509 2.602 1.580 RESID 152 (M): -1.243 0.266 -1.256 0.899 4.150 1.117 RESID 153 (E): -1.137 0.244 0.308 -1.546 -0.916 0.212 RESID 154 (M): -2.275 0.231 0.977 -1.728 -3.849 0.157 RESID 155 (L): 10.236 -0.332 0.988 2.044 -1.114 1.109 RESID 156 (K): -3.918 -0.103 -0.819 0.785 -0.798 0.127 RESID 157 (V): 1.558 -0.122 1.287 1.769 -1.542 0.984 RESID 158 (E): -2.238 0.091 0.136 -0.146 0.287 0.404 RESID 159 (S): 1.727 -0.298 -0.784 2.215 -1.414 0.131 RESID 160 (P): ----- -0.384 0.605 0.308 0.767 ----- RESID 161 (G): -3.944 ----- 0.547 -0.461 ----- -0.005 RESID 162 (T): -9.515 0.042 -1.887 -0.082 0.030 -0.403 RESID 163 (Y): -4.907 0.320 -1.434 -2.218 1.720 -0.640 RESID 164 (Q): -1.364 0.216 1.345 -0.443 1.015 0.118 RESID 165 (Q): 2.431 0.113 -0.722 0.150 0.898 0.202 DATA CS_STAT_INFO N RMS: 3.607 ppm Count: 144 Average Difference: -0.141 +/- 3.617 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 173 Average Difference: -0.051 +/- 0.382 ppm DATA CS_STAT_INFO C RMS: 1.222 ppm Count: 149 Average Difference: -0.258 +/- 1.198 ppm DATA CS_STAT_INFO CA RMS: 1.339 ppm Count: 160 Average Difference: -0.198 +/- 1.328 ppm DATA CS_STAT_INFO CB RMS: 2.054 ppm Count: 147 Average Difference: -0.325 +/- 2.035 ppm DATA CS_STAT_INFO HN RMS: 0.645 ppm Count: 144 Average Difference: -0.196 +/- 0.617 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 3.970 3.970 4.341 -0.371 RESID 2 (A): CA 51.900 51.900 52.387 -0.487 RESID 2 (A): CB 20.300 20.300 18.044 2.256 RESID 3 (D): HA 4.730 4.730 4.296 0.434 RESID 3 (D): C 176.300 176.300 175.600 0.700 RESID 3 (D): CA 53.600 53.600 54.582 -0.982 RESID 3 (D): CB 41.500 41.500 40.669 0.831 RESID 4 (I): N 123.600 123.600 122.597 1.003 RESID 4 (I): HA 3.840 3.840 3.863 -0.023 RESID 4 (I): C 176.900 176.900 178.103 -1.203 RESID 4 (I): CA 63.800 63.800 63.350 0.450 RESID 4 (I): CB 38.500 38.500 37.554 0.946 RESID 4 (I): H 8.430 8.430 8.620 -0.190 RESID 5 (I): N 120.000 120.000 121.020 -1.020 RESID 5 (I): HA 3.740 3.740 3.691 0.049 RESID 5 (I): C 179.400 179.400 178.343 1.057 RESID 5 (I): CA 64.200 64.200 64.246 -0.046 RESID 5 (I): CB 35.800 35.800 36.157 -0.357 RESID 5 (I): H 7.840 7.840 7.931 -0.091 RESID 6 (A): N 124.500 124.500 120.512 3.988 RESID 6 (A): HA 4.100 4.100 4.192 -0.092 RESID 6 (A): C 180.000 180.000 179.409 0.591 RESID 6 (A): CA 55.100 55.100 55.043 0.057 RESID 6 (A): CB 18.500 18.500 18.081 0.419 RESID 6 (A): H 8.040 8.040 8.248 -0.208 RESID 7 (R): N 119.200 119.200 117.674 1.526 RESID 7 (R): HA 4.090 4.090 4.132 -0.042 RESID 7 (R): C 179.800 179.800 177.879 1.921 RESID 7 (R): CA 59.200 59.200 58.255 0.945 RESID 7 (R): CB 30.000 30.000 29.591 0.409 RESID 7 (R): H 8.080 8.080 7.566 0.514 RESID 8 (L): N 120.100 120.100 118.479 1.621 RESID 8 (L): HA 4.100 4.100 4.229 -0.129 RESID 8 (L): C 179.400 179.400 179.118 0.282 RESID 8 (L): CA 58.100 58.100 56.907 1.193 RESID 8 (L): CB 41.000 41.000 41.994 -0.994 RESID 8 (L): H 8.220 8.220 8.087 0.133 RESID 9 (R): N 120.700 120.700 119.521 1.179 RESID 9 (R): HA 4.010 4.010 4.209 -0.199 RESID 9 (R): C 180.800 180.800 178.335 2.465 RESID 9 (R): CA 59.800 59.800 58.624 1.176 RESID 9 (R): CB 29.800 29.800 29.592 0.208 RESID 9 (R): H 8.010 8.010 7.491 0.519 RESID 10 (E): N 119.700 119.700 118.542 1.158 RESID 10 (E): HA 4.150 4.150 4.299 -0.149 RESID 10 (E): C 176.900 176.900 176.920 -0.020 RESID 10 (E): CA 58.700 58.700 57.388 1.312 RESID 10 (E): CB 29.400 29.400 28.786 0.614 RESID 10 (E): H 7.970 7.970 7.960 0.010 RESID 11 (D): N 117.800 117.800 119.208 -1.408 RESID 11 (D): HA 5.210 5.210 4.589 0.621 RESID 11 (D): C 177.000 177.000 176.731 0.269 RESID 11 (D): CA 53.300 53.300 54.056 -0.756 RESID 11 (D): CB 42.700 42.700 40.919 1.781 RESID 11 (D): H 7.630 7.630 7.634 -0.004 RESID 12 (G): N 107.600 107.600 107.279 0.321 RESID 12 (G): C 173.800 173.800 174.612 -0.812 RESID 12 (G): CA 47.600 47.600 45.599 2.001 RESID 12 (G): H 8.010 8.010 7.823 0.187 RESID 13 (I): N 120.200 120.200 120.066 0.134 RESID 13 (I): HA 4.880 4.880 4.107 0.773 RESID 13 (I): C 175.000 175.000 173.845 1.155 RESID 13 (I): CA 60.400 60.400 60.607 -0.207 RESID 13 (I): CB 40.900 40.900 38.800 2.100 RESID 13 (I): H 8.000 8.000 7.528 0.472 RESID 14 (Q): N 126.100 126.100 121.706 4.394 RESID 14 (Q): HA 4.570 4.570 4.594 -0.024 RESID 14 (Q): C 174.900 174.900 173.846 1.054 RESID 14 (Q): CA 54.100 54.100 54.393 -0.293 RESID 14 (Q): CB 29.700 29.700 32.511 -2.811 RESID 14 (Q): H 9.130 9.130 8.039 1.091 RESID 15 (K): N 127.900 127.900 124.584 3.316 RESID 15 (K): HA 4.690 4.690 3.096 1.594 RESID 15 (K): C 174.600 174.600 175.394 -0.794 RESID 15 (K): CA 55.500 55.500 54.523 0.977 RESID 15 (K): CB 34.900 34.900 32.732 2.168 RESID 15 (K): H 8.670 8.670 8.068 0.602 RESID 16 (R): N 128.000 128.000 121.306 6.694 RESID 16 (R): HA 4.470 4.470 4.374 0.096 RESID 16 (R): C 174.900 174.900 173.920 0.980 RESID 16 (R): CA 55.000 55.000 55.519 -0.519 RESID 16 (R): CB 33.300 33.300 32.849 0.451 RESID 16 (R): H 8.800 8.800 7.953 0.847 RESID 17 (V): N 127.300 127.300 124.955 2.345 RESID 17 (V): HA 3.640 3.640 4.117 -0.477 RESID 17 (V): C 175.400 175.400 175.597 -0.197 RESID 17 (V): CA 64.700 64.700 61.623 3.078 RESID 17 (V): CB 31.600 31.600 33.803 -2.203 RESID 17 (V): H 9.080 9.080 8.348 0.732 RESID 18 (I): N 131.000 131.000 128.010 2.990 RESID 18 (I): HA 3.990 3.990 4.007 -0.017 RESID 18 (I): C 175.800 175.800 176.451 -0.651 RESID 18 (I): CA 61.900 61.900 63.378 -1.478 RESID 18 (I): CB 38.300 38.300 38.466 -0.166 RESID 18 (I): H 8.860 8.860 8.656 0.204 RESID 19 (Q): N 120.600 120.600 118.897 1.703 RESID 19 (Q): HA 4.570 4.570 4.560 0.010 RESID 19 (Q): C 174.200 174.200 174.496 -0.296 RESID 19 (Q): CA 54.700 54.700 54.408 0.292 RESID 19 (Q): CB 33.400 33.400 30.119 3.281 RESID 19 (Q): H 8.260 8.260 7.728 0.532 RESID 20 (E): N 126.600 126.600 126.378 0.222 RESID 20 (E): HA 4.150 4.150 4.211 -0.061 RESID 20 (E): C 177.800 177.800 176.688 1.112 RESID 20 (E): CA 57.100 57.100 56.663 0.437 RESID 20 (E): CB 30.100 30.100 29.828 0.272 RESID 20 (E): H 8.880 8.880 8.883 -0.003 RESID 21 (G): N 109.100 109.100 112.898 -3.798 RESID 21 (G): C 171.600 171.600 173.311 -1.711 RESID 21 (G): CA 43.600 43.600 45.224 -1.624 RESID 21 (G): H 9.540 9.540 8.280 1.260 RESID 22 (R): N 117.200 117.200 120.684 -3.484 RESID 22 (R): HA 4.690 4.690 4.478 0.212 RESID 22 (R): C 176.200 176.200 176.680 -0.480 RESID 22 (R): CA 54.400 54.400 55.922 -1.522 RESID 22 (R): CB 33.200 33.200 32.453 0.747 RESID 22 (R): H 8.500 8.500 7.805 0.695 RESID 23 (G): N 108.200 108.200 107.995 0.205 RESID 23 (G): C 174.100 174.100 173.599 0.501 RESID 23 (G): CA 45.100 45.100 44.636 0.464 RESID 23 (G): H 8.600 8.600 7.817 0.783 RESID 24 (E): N 120.000 120.000 119.304 0.696 RESID 24 (E): HA 4.420 4.420 4.310 0.110 RESID 24 (E): C 177.000 177.000 176.252 0.748 RESID 24 (E): CA 54.800 54.800 55.998 -1.198 RESID 24 (E): CB 30.900 30.900 30.173 0.727 RESID 24 (E): H 8.510 8.510 8.454 0.056 RESID 25 (L): N 126.400 126.400 129.589 -3.189 RESID 25 (L): HA 4.300 4.300 4.445 -0.145 RESID 25 (L): C 175.000 175.000 176.025 -1.025 RESID 25 (L): CA 54.100 54.100 53.907 0.193 RESID 25 (L): CB 42.200 42.200 42.262 -0.062 RESID 25 (L): H 8.830 8.830 8.552 0.278 RESID 26 (P): HA 4.210 4.210 4.496 -0.286 RESID 26 (P): C 173.800 173.800 176.570 -2.770 RESID 26 (P): CA 62.400 62.400 62.368 0.032 RESID 26 (P): CB 31.300 31.300 32.425 -1.125 RESID 27 (D): N 118.700 118.700 118.981 -0.281 RESID 27 (D): HA 4.520 4.520 4.508 0.012 RESID 27 (D): C 176.800 176.800 176.839 -0.039 RESID 27 (D): CA 54.000 54.000 56.283 -2.283 RESID 27 (D): CB 40.300 40.300 41.154 -0.854 RESID 27 (D): H 8.240 8.240 8.492 -0.253 RESID 28 (F): N 119.300 119.300 115.774 3.526 RESID 28 (F): HA 4.010 4.010 4.110 -0.100 RESID 28 (F): C 174.800 174.800 174.341 0.459 RESID 28 (F): CA 60.100 60.100 58.899 1.201 RESID 28 (F): CB 38.300 38.300 37.003 1.297 RESID 28 (F): H 8.030 8.030 7.882 0.148 RESID 29 (Q): N 117.700 117.700 118.288 -0.588 RESID 29 (Q): HA 4.420 4.420 4.673 -0.253 RESID 29 (Q): C 176.000 176.000 174.961 1.039 RESID 29 (Q): CA 55.000 55.000 54.001 0.999 RESID 29 (Q): CB 31.200 31.200 31.563 -0.363 RESID 29 (Q): H 8.220 8.220 7.553 0.667 RESID 30 (D): N 123.300 123.300 121.319 1.981 RESID 30 (D): HA 4.180 4.180 4.522 -0.342 RESID 30 (D): C 177.000 177.000 176.798 0.202 RESID 30 (D): CA 56.600 56.600 55.741 0.859 RESID 30 (D): CB 40.100 40.100 40.020 0.080 RESID 30 (D): H 8.850 8.850 8.484 0.366 RESID 31 (G): N 110.900 110.900 112.517 -1.617 RESID 31 (G): C 175.500 175.500 173.041 2.459 RESID 31 (G): CA 45.100 45.100 44.814 0.286 RESID 31 (G): H 8.950 8.950 8.682 0.268 RESID 32 (T): N 123.400 123.400 115.408 7.992 RESID 32 (T): HA 4.430 4.430 4.330 0.100 RESID 32 (T): C 172.100 172.100 172.625 -0.525 RESID 32 (T): CA 65.600 65.600 61.483 4.117 RESID 32 (T): CB 69.400 69.400 70.918 -1.518 RESID 32 (T): H 8.600 8.600 7.319 1.281 RESID 33 (K): N 127.800 127.800 129.003 -1.203 RESID 33 (K): HA 5.040 5.040 4.592 0.448 RESID 33 (K): C 175.000 175.000 174.815 0.185 RESID 33 (K): CA 55.000 55.000 54.951 0.049 RESID 33 (K): CB 34.600 34.600 32.684 1.916 RESID 33 (K): H 9.140 9.140 8.065 1.075 RESID 34 (A): N 134.600 134.600 131.510 3.090 RESID 34 (A): HA 5.330 5.330 4.726 0.604 RESID 34 (A): C 175.100 175.100 175.911 -0.811 RESID 34 (A): CA 50.500 50.500 50.890 -0.390 RESID 34 (A): CB 21.700 21.700 20.994 0.706 RESID 34 (A): H 9.570 9.570 8.563 1.007 RESID 35 (T): N 120.100 120.100 122.401 -2.301 RESID 35 (T): HA 5.370 5.370 5.071 0.299 RESID 35 (T): C 173.800 173.800 173.591 0.209 RESID 35 (T): CA 61.900 61.900 61.871 0.029 RESID 35 (T): CB 69.700 69.700 69.634 0.066 RESID 35 (T): H 9.090 9.090 8.448 0.642 RESID 36 (F): N 122.200 122.200 123.079 -0.879 RESID 36 (F): HA 5.460 5.460 5.058 0.402 RESID 36 (F): C 173.200 173.200 172.874 0.326 RESID 36 (F): CA 55.500 55.500 56.089 -0.589 RESID 36 (F): CB 41.600 41.600 40.936 0.664 RESID 36 (F): H 8.810 8.810 8.085 0.725 RESID 37 (H): N 118.700 118.700 118.215 0.485 RESID 37 (H): HA 5.310 5.310 4.954 0.356 RESID 37 (H): C 175.600 175.600 174.434 1.166 RESID 37 (H): CA 55.300 55.300 55.688 -0.388 RESID 37 (H): CB 34.400 34.400 33.484 0.916 RESID 37 (H): H 8.740 8.740 8.746 -0.006 RESID 38 (Y): N 118.000 118.000 116.708 1.292 RESID 38 (Y): HA 6.240 6.240 5.233 1.007 RESID 38 (Y): C 174.000 174.000 173.243 0.757 RESID 38 (Y): CA 55.700 55.700 56.123 -0.423 RESID 38 (Y): CB 44.300 44.300 41.618 2.682 RESID 38 (Y): H 9.530 9.530 8.737 0.793 RESID 39 (R): N 120.600 120.600 124.565 -3.965 RESID 39 (R): HA 5.360 5.360 4.593 0.767 RESID 39 (R): C 175.200 175.200 175.040 0.160 RESID 39 (R): CA 55.100 55.100 55.279 -0.179 RESID 39 (R): CB 34.700 34.700 33.627 1.073 RESID 39 (R): H 9.340 9.340 8.362 0.978 RESID 40 (T): N 123.200 123.200 119.734 3.466 RESID 40 (T): HA 5.480 5.480 5.173 0.307 RESID 40 (T): C 173.600 173.600 173.857 -0.257 RESID 40 (T): CA 61.300 61.300 60.915 0.385 RESID 40 (T): CB 70.100 70.100 68.710 1.390 RESID 40 (T): H 9.220 9.220 8.143 1.077 RESID 41 (L): N 128.300 128.300 122.454 5.846 RESID 41 (L): HA 5.280 5.280 5.199 0.081 RESID 41 (L): C 176.700 176.700 175.055 1.645 RESID 41 (L): CA 53.700 53.700 53.276 0.424 RESID 41 (L): CB 44.800 44.800 45.674 -0.874 RESID 41 (L): H 9.770 9.770 8.696 1.074 RESID 42 (H): N 118.700 118.700 119.272 -0.572 RESID 42 (H): HA 4.420 4.420 4.695 -0.275 RESID 42 (H): C 175.700 175.700 176.447 -0.747 RESID 42 (H): CA 57.600 57.600 58.569 -0.969 RESID 42 (H): CB 31.500 31.500 30.859 0.641 RESID 42 (H): H 8.230 8.230 8.670 -0.440 RESID 43 (S): N 115.100 115.100 122.498 -7.398 RESID 43 (S): HA 4.370 4.370 4.285 0.085 RESID 43 (S): C 174.800 174.800 175.485 -0.685 RESID 43 (S): CA 57.900 57.900 61.149 -3.249 RESID 43 (S): CB 63.300 63.300 63.581 -0.281 RESID 43 (S): H 8.740 8.740 8.981 -0.241 RESID 44 (D): N 120.800 120.800 117.534 3.266 RESID 44 (D): HA 4.610 4.610 4.847 -0.237 RESID 44 (D): C 176.200 176.200 176.215 -0.015 RESID 44 (D): CA 53.100 53.100 54.154 -1.054 RESID 44 (D): CB 40.900 40.900 42.612 -1.712 RESID 44 (D): H 8.020 8.020 8.540 -0.520 RESID 45 (D): N 118.700 118.700 121.067 -2.367 RESID 45 (D): HA 4.360 4.360 4.439 -0.079 RESID 45 (D): C 177.400 177.400 176.751 0.649 RESID 45 (D): CA 56.300 56.300 56.659 -0.359 RESID 45 (D): CB 40.500 40.500 41.127 -0.627 RESID 45 (D): H 8.140 8.140 8.715 -0.575 RESID 46 (E): N 118.700 118.700 118.262 0.438 RESID 46 (E): HA 4.120 4.120 4.348 -0.228 RESID 46 (E): C 177.300 177.300 177.329 -0.029 RESID 46 (E): CA 57.800 57.800 56.873 0.927 RESID 46 (E): CB 29.700 29.700 30.715 -1.015 RESID 46 (E): H 8.290 8.290 8.035 0.255 RESID 47 (G): N 109.200 109.200 108.065 1.135 RESID 47 (G): C 174.700 174.700 174.430 0.270 RESID 47 (G): CA 46.800 46.800 45.628 1.172 RESID 47 (G): H 8.000 8.000 8.438 -0.438 RESID 48 (T): N 117.500 117.500 114.379 3.121 RESID 48 (T): HA 3.940 3.940 4.434 -0.494 RESID 48 (T): C 174.500 174.500 174.219 0.281 RESID 48 (T): CA 64.200 64.200 61.837 2.363 RESID 48 (T): CB 68.800 68.800 70.319 -1.519 RESID 48 (T): H 8.730 8.730 7.803 0.927 RESID 49 (V): N 127.100 127.100 128.218 -1.118 RESID 49 (V): HA 4.180 4.180 4.130 0.050 RESID 49 (V): C 176.800 176.800 175.904 0.896 RESID 49 (V): CA 63.000 63.000 62.066 0.934 RESID 49 (V): CB 32.700 32.700 32.544 0.156 RESID 49 (V): H 8.560 8.560 8.531 0.029 RESID 50 (L): N 129.000 129.000 126.918 2.082 RESID 50 (L): HA 4.390 4.390 4.653 -0.263 RESID 50 (L): C 175.700 175.700 176.597 -0.897 RESID 50 (L): CA 57.000 57.000 55.965 1.036 RESID 50 (L): CB 44.200 44.200 42.839 1.361 RESID 50 (L): H 9.270 9.270 8.353 0.917 RESID 51 (D): N 113.700 113.700 119.024 -5.324 RESID 51 (D): HA 5.090 5.090 4.892 0.198 RESID 51 (D): C 174.300 174.300 173.791 0.509 RESID 51 (D): CA 54.500 54.500 53.700 0.800 RESID 51 (D): CB 48.400 48.400 44.545 3.854 RESID 51 (D): H 7.360 7.360 7.874 -0.514 RESID 52 (D): N 120.000 120.000 119.719 0.281 RESID 52 (D): HA 5.160 5.160 4.601 0.559 RESID 52 (D): C 177.000 177.000 173.898 3.102 RESID 52 (D): CA 53.300 53.300 53.126 0.174 RESID 52 (D): CB 43.400 43.400 42.938 0.462 RESID 52 (D): H 8.330 8.330 8.188 0.142 RESID 53 (S): N 123.900 123.900 116.393 7.507 RESID 53 (S): HA 4.430 4.430 4.608 -0.178 RESID 53 (S): C 177.300 177.300 176.007 1.293 RESID 53 (S): CA 62.700 62.700 59.915 2.785 RESID 53 (S): CB 61.200 61.200 65.638 -4.439 RESID 53 (S): H 8.930 8.930 8.250 0.680 RESID 54 (R): N 123.800 123.800 121.039 2.761 RESID 54 (R): HA 3.550 3.550 3.802 -0.252 RESID 54 (R): C 179.500 179.500 177.503 1.997 RESID 54 (R): CA 59.700 59.700 57.577 2.123 RESID 54 (R): CB 29.100 29.100 28.363 0.737 RESID 54 (R): H 8.430 8.430 7.654 0.776 RESID 55 (A): N 121.900 121.900 122.195 -0.295 RESID 55 (A): HA 4.100 4.100 4.072 0.028 RESID 55 (A): C 179.100 179.100 178.790 0.310 RESID 55 (A): CA 54.400 54.400 54.316 0.084 RESID 55 (A): CB 18.000 18.000 18.441 -0.441 RESID 55 (A): H 7.460 7.460 8.280 -0.820 RESID 56 (R): N 115.000 115.000 116.756 -1.756 RESID 56 (R): HA 4.430 4.430 4.368 0.062 RESID 56 (R): C 177.300 177.300 177.366 -0.066 RESID 56 (R): CA 56.700 56.700 55.644 1.056 RESID 56 (R): CB 30.900 30.900 30.909 -0.009 RESID 56 (R): H 7.490 7.490 7.560 -0.070 RESID 57 (G): N 106.700 106.700 109.041 -2.341 RESID 57 (G): C 173.600 173.600 174.866 -1.266 RESID 57 (G): CA 46.000 46.000 45.453 0.547 RESID 57 (G): H 7.750 7.750 7.784 -0.034 RESID 58 (K): N 120.200 120.200 120.687 -0.487 RESID 58 (K): HA 4.850 4.850 4.879 -0.029 RESID 58 (K): C 172.900 172.900 174.113 -1.213 RESID 58 (K): CA 53.800 53.800 52.657 1.143 RESID 58 (K): CB 34.400 34.400 33.408 0.992 RESID 58 (K): H 7.580 7.580 7.888 -0.308 RESID 59 (P): HA 4.050 4.050 4.144 -0.094 RESID 59 (P): C 175.700 175.700 176.596 -0.896 RESID 59 (P): CA 62.400 62.400 61.898 0.502 RESID 59 (P): CB 31.400 31.400 32.010 -0.610 RESID 60 (M): N 121.300 121.300 121.310 -0.010 RESID 60 (M): HA 4.350 4.350 4.669 -0.319 RESID 60 (M): C 173.400 173.400 174.696 -1.296 RESID 60 (M): CA 53.600 53.600 54.022 -0.422 RESID 60 (M): CB 31.900 31.900 33.110 -1.210 RESID 60 (M): H 8.300 8.300 8.420 -0.120 RESID 61 (E): N 119.700 119.700 118.186 1.514 RESID 61 (E): HA 5.190 5.190 4.713 0.477 RESID 61 (E): C 175.200 175.200 175.370 -0.170 RESID 61 (E): CA 54.000 54.000 55.767 -1.767 RESID 61 (E): CB 32.900 32.900 32.059 0.841 RESID 61 (E): H 7.480 7.480 8.281 -0.801 RESID 62 (L): N 124.200 124.200 126.298 -2.098 RESID 62 (L): HA 4.520 4.520 4.454 0.066 RESID 62 (L): C 174.200 174.200 174.683 -0.483 RESID 62 (L): CA 54.600 54.600 53.592 1.008 RESID 62 (L): CB 47.200 47.200 45.146 2.054 RESID 62 (L): H 9.000 9.000 8.690 0.310 RESID 63 (I): N 125.700 125.700 125.142 0.558 RESID 63 (I): HA 4.860 4.860 4.431 0.429 RESID 63 (I): C 176.200 176.200 175.898 0.302 RESID 63 (I): CA 59.600 59.600 59.651 -0.051 RESID 63 (I): CB 37.600 37.600 38.780 -1.180 RESID 63 (I): H 8.710 8.710 8.291 0.419 RESID 64 (I): N 130.100 130.100 127.404 2.696 RESID 64 (I): HA 3.770 3.770 4.183 -0.413 RESID 64 (I): C 178.100 178.100 176.761 1.339 RESID 64 (I): CA 60.500 60.500 59.802 0.698 RESID 64 (I): CB 35.500 35.500 36.960 -1.460 RESID 64 (I): H 9.170 9.170 8.615 0.555 RESID 65 (G): N 117.300 117.300 116.168 1.132 RESID 65 (G): C 175.600 175.600 173.957 1.643 RESID 65 (G): CA 45.800 45.800 46.568 -0.768 RESID 65 (G): H 9.370 9.370 9.357 0.013 RESID 66 (K): N 119.500 119.500 119.142 0.358 RESID 66 (K): HA 4.500 4.500 4.404 0.096 RESID 66 (K): C 176.300 176.300 176.188 0.112 RESID 66 (K): CA 54.700 54.700 57.369 -2.669 RESID 66 (K): CB 31.000 31.000 33.222 -2.222 RESID 66 (K): H 7.900 7.900 8.448 -0.548 RESID 67 (K): N 119.100 119.100 117.949 1.151 RESID 67 (K): HA 3.990 3.990 4.426 -0.436 RESID 67 (K): C 176.200 176.200 176.486 -0.286 RESID 67 (K): CA 56.200 56.200 56.249 -0.049 RESID 67 (K): CB 28.800 28.800 32.590 -3.790 RESID 67 (K): H 9.080 9.080 8.012 1.068 RESID 68 (F): N 121.700 121.700 121.849 -0.149 RESID 68 (F): HA 4.390 4.390 4.472 -0.082 RESID 68 (F): C 177.700 177.700 176.460 1.240 RESID 68 (F): CA 59.700 59.700 58.337 1.363 RESID 68 (F): CB 40.100 40.100 40.390 -0.290 RESID 68 (F): H 8.310 8.310 8.034 0.276 RESID 69 (K): N 122.800 122.800 124.331 -1.531 RESID 69 (K): HA 3.710 3.710 4.245 -0.535 RESID 69 (K): C 173.900 173.900 176.085 -2.185 RESID 69 (K): CA 58.200 58.200 57.218 0.982 RESID 69 (K): CB 32.500 32.500 32.307 0.193 RESID 69 (K): H 7.030 7.030 8.081 -1.051 RESID 70 (L): N 117.500 117.500 123.617 -6.117 RESID 70 (L): HA 4.900 4.900 4.633 0.267 RESID 70 (L): CA 50.600 50.600 52.606 -2.006 RESID 70 (L): CB 42.900 42.900 42.651 0.249 RESID 70 (L): H 5.740 5.740 7.880 -2.140 RESID 71 (P): HA 4.410 4.410 4.552 -0.142 RESID 71 (P): C 179.300 179.300 178.021 1.279 RESID 71 (P): CA 65.800 65.800 64.450 1.351 RESID 71 (P): CB 32.300 32.300 32.285 0.015 RESID 72 (V): N 116.600 116.600 119.725 -3.125 RESID 72 (V): HA 4.030 4.030 3.896 0.134 RESID 72 (V): C 176.800 176.800 177.416 -0.616 RESID 72 (V): CA 64.200 64.200 65.279 -1.079 RESID 72 (V): CB 30.800 30.800 31.580 -0.780 RESID 72 (V): H 8.870 8.870 8.539 0.331 RESID 73 (W): N 119.900 119.900 119.153 0.747 RESID 73 (W): HA 4.200 4.200 4.456 -0.256 RESID 73 (W): C 177.700 177.700 178.659 -0.959 RESID 73 (W): CA 59.500 59.500 60.773 -1.273 RESID 73 (W): CB 28.300 28.300 28.635 -0.335 RESID 73 (W): H 7.800 7.800 8.622 -0.822 RESID 74 (E): N 118.000 118.000 117.497 0.503 RESID 74 (E): HA 3.590 3.590 4.103 -0.513 RESID 74 (E): C 177.100 177.100 178.970 -1.870 RESID 74 (E): CA 60.800 60.800 59.343 1.457 RESID 74 (E): CB 29.300 29.300 29.344 -0.044 RESID 74 (E): H 7.320 7.320 8.436 -1.116 RESID 75 (T): N 114.400 114.400 116.410 -2.010 RESID 75 (T): HA 3.600 3.600 4.037 -0.437 RESID 75 (T): CA 66.100 66.100 66.587 -0.487 RESID 75 (T): CB 68.800 68.800 68.662 0.138 RESID 75 (T): H 7.450 7.450 7.632 -0.182 RESID 76 (I): N 112.600 112.600 120.496 -7.896 RESID 76 (I): H 7.830 7.830 7.954 -0.124 RESID 77 (V): N 122.300 122.300 115.933 6.367 RESID 77 (V): HA 3.040 3.040 3.686 -0.646 RESID 77 (V): C 175.700 175.700 176.999 -1.299 RESID 77 (V): CA 66.200 66.200 63.022 3.178 RESID 77 (V): CB 30.700 30.700 29.829 0.871 RESID 77 (V): H 7.720 7.720 7.470 0.250 RESID 78 (C): N 110.600 110.600 120.372 -9.772 RESID 78 (C): HA 2.130 2.130 3.422 -1.292 RESID 78 (C): C 172.800 172.800 175.745 -2.945 RESID 78 (C): CA 59.900 59.900 61.108 -1.208 RESID 78 (C): CB 26.100 26.100 27.510 -1.410 RESID 78 (C): H 6.270 6.270 7.785 -1.515 RESID 79 (T): N 106.300 106.300 111.805 -5.505 RESID 79 (T): HA 4.480 4.480 4.158 0.322 RESID 79 (T): C 174.400 174.400 174.286 0.114 RESID 79 (T): CA 61.100 61.100 63.147 -2.047 RESID 79 (T): CB 70.800 70.800 69.014 1.786 RESID 79 (T): H 7.000 7.000 7.546 -0.546 RESID 80 (M): N 122.800 122.800 121.508 1.292 RESID 80 (M): HA 4.630 4.630 4.834 -0.204 RESID 80 (M): C 173.300 173.300 174.998 -1.698 RESID 80 (M): CA 56.500 56.500 54.932 1.568 RESID 80 (M): CB 35.800 35.800 35.539 0.261 RESID 80 (M): H 7.440 7.440 7.021 0.419 RESID 81 (R): N 115.000 115.000 121.398 -6.398 RESID 81 (R): HA 4.380 4.380 4.705 -0.325 RESID 81 (R): C 177.300 177.300 174.973 2.327 RESID 81 (R): CA 55.100 55.100 54.308 0.792 RESID 81 (R): CB 33.700 33.700 31.821 1.879 RESID 81 (R): H 7.260 7.260 8.419 -1.159 RESID 82 (E): N 119.400 119.400 120.154 -0.754 RESID 82 (E): HA 3.470 3.470 4.213 -0.743 RESID 82 (E): C 176.300 176.300 177.069 -0.769 RESID 82 (E): CA 60.100 60.100 58.315 1.785 RESID 82 (E): CB 30.100 30.100 28.723 1.377 RESID 82 (E): H 8.760 8.760 8.862 -0.102 RESID 83 (G): N 111.800 111.800 112.143 -0.343 RESID 83 (G): C 173.500 173.500 173.660 -0.160 RESID 83 (G): CA 45.500 45.500 44.947 0.553 RESID 83 (G): H 8.240 8.240 8.343 -0.103 RESID 84 (E): N 122.600 122.600 120.735 1.865 RESID 84 (E): HA 4.350 4.350 4.948 -0.598 RESID 84 (E): C 175.200 175.200 174.703 0.497 RESID 84 (E): CA 56.000 56.000 54.998 1.002 RESID 84 (E): CB 33.900 33.900 32.137 1.763 RESID 84 (E): H 7.890 7.890 7.996 -0.106 RESID 85 (I): N 123.800 123.800 126.032 -2.232 RESID 85 (I): HA 5.160 5.160 4.630 0.530 RESID 85 (I): C 175.700 175.700 174.064 1.636 RESID 85 (I): CA 60.400 60.400 60.215 0.185 RESID 85 (I): CB 39.900 39.900 39.443 0.457 RESID 85 (I): H 8.840 8.840 8.464 0.376 RESID 86 (A): N 129.100 129.100 130.633 -1.533 RESID 86 (A): HA 4.880 4.880 4.833 0.047 RESID 86 (A): C 173.600 173.600 174.754 -1.154 RESID 86 (A): CA 50.800 50.800 50.774 0.026 RESID 86 (A): CB 24.200 24.200 22.481 1.719 RESID 86 (A): H 9.110 9.110 8.599 0.511 RESID 87 (Q): N 116.800 116.800 122.328 -5.528 RESID 87 (Q): HA 5.470 5.470 4.660 0.810 RESID 87 (Q): C 174.900 174.900 174.592 0.308 RESID 87 (Q): CA 53.600 53.600 54.050 -0.450 RESID 87 (Q): CB 31.800 31.800 30.622 1.178 RESID 87 (Q): H 8.720 8.720 7.937 0.783 RESID 88 (F): N 120.100 120.100 118.395 1.705 RESID 88 (F): HA 5.250 5.250 4.821 0.429 RESID 88 (F): C 174.300 174.300 173.687 0.613 RESID 88 (F): CA 55.600 55.600 57.002 -1.401 RESID 88 (F): CB 41.100 41.100 40.746 0.354 RESID 88 (F): H 9.050 9.050 7.855 1.195 RESID 89 (L): N 129.500 129.500 117.669 11.831 RESID 89 (L): HA 4.850 4.850 5.206 -0.356 RESID 89 (L): C 176.600 176.600 176.591 0.009 RESID 89 (L): CA 55.200 55.200 54.030 1.170 RESID 89 (L): CB 42.300 42.300 42.425 -0.125 RESID 89 (L): H 9.000 9.000 8.628 0.372 RESID 90 (C): N 127.300 127.300 120.172 7.128 RESID 90 (C): HA 5.130 5.130 4.709 0.421 RESID 90 (C): C 172.600 172.600 173.973 -1.373 RESID 90 (C): CA 58.800 58.800 57.793 1.007 RESID 90 (C): CB 30.500 30.500 31.253 -0.753 RESID 90 (C): H 9.210 9.210 7.923 1.287 RESID 91 (D): N 119.900 119.900 122.860 -2.960 RESID 91 (D): HA 4.520 4.520 4.594 -0.074 RESID 91 (D): C 175.900 175.900 177.483 -1.583 RESID 91 (D): CA 54.600 54.600 54.693 -0.093 RESID 91 (D): CB 43.000 43.000 42.482 0.518 RESID 91 (D): H 8.410 8.410 8.641 -0.231 RESID 92 (I): N 118.600 118.600 124.016 -5.416 RESID 92 (I): HA 3.480 3.480 3.777 -0.297 RESID 92 (I): C 177.900 177.900 176.975 0.925 RESID 92 (I): CA 65.500 65.500 62.881 2.619 RESID 92 (I): CB 38.800 38.800 37.289 1.511 RESID 92 (I): H 8.300 8.300 8.491 -0.191 RESID 93 (K): N 116.400 116.400 119.243 -2.843 RESID 93 (K): HA 4.110 4.110 3.895 0.215 RESID 93 (K): C 177.500 177.500 177.983 -0.483 RESID 93 (K): CA 58.800 58.800 58.919 -0.119 RESID 93 (K): CB 30.800 30.800 31.765 -0.965 RESID 93 (K): H 8.560 8.560 7.642 0.918 RESID 94 (H): N 115.700 115.700 116.128 -0.428 RESID 94 (H): HA 4.780 4.780 4.677 0.103 RESID 94 (H): C 178.400 178.400 177.209 1.191 RESID 94 (H): CA 57.800 57.800 58.357 -0.557 RESID 94 (H): CB 33.600 33.600 31.547 2.053 RESID 94 (H): H 7.880 7.880 7.836 0.044 RESID 95 (V): N 108.600 108.600 117.249 -8.649 RESID 95 (V): HA 4.800 4.800 4.317 0.483 RESID 95 (V): C 177.100 177.100 177.462 -0.362 RESID 95 (V): CA 61.100 61.100 62.939 -1.839 RESID 95 (V): CB 32.800 32.800 31.084 1.716 RESID 95 (V): H 8.160 8.160 7.385 0.775 RESID 96 (V): N 125.000 125.000 122.740 2.260 RESID 96 (V): HA 3.990 3.990 3.857 0.133 RESID 96 (V): C 177.500 177.500 176.429 1.071 RESID 96 (V): CA 65.800 65.800 65.950 -0.150 RESID 96 (V): CB 32.200 32.200 32.184 0.016 RESID 96 (V): H 7.440 7.440 7.746 -0.306 RESID 97 (L): N 116.800 116.800 114.046 2.754 RESID 97 (L): HA 4.530 4.530 4.638 -0.108 RESID 97 (L): C 177.300 177.300 177.466 -0.166 RESID 97 (L): CA 54.600 54.600 54.110 0.490 RESID 97 (L): CB 42.000 42.000 41.196 0.804 RESID 97 (L): H 8.590 8.590 7.743 0.847 RESID 98 (Y): N 119.500 119.500 123.803 -4.303 RESID 98 (Y): HA 3.860 3.860 4.270 -0.410 RESID 98 (Y): C 172.100 172.100 174.327 -2.227 RESID 98 (Y): CA 64.900 64.900 64.106 0.794 RESID 98 (Y): CB 36.900 36.900 36.073 0.827 RESID 98 (Y): H 8.180 8.180 7.637 0.543 RESID 99 (P): HA 4.000 4.000 4.200 -0.200 RESID 99 (P): C 176.800 176.800 176.884 -0.084 RESID 99 (P): CA 67.400 67.400 64.683 2.717 RESID 99 (P): CB 31.100 31.100 30.851 0.249 RESID 100 (L): N 114.900 114.900 116.949 -2.049 RESID 100 (L): HA 3.930 3.930 4.234 -0.304 RESID 100 (L): C 179.800 179.800 178.362 1.438 RESID 100 (L): CA 58.000 58.000 56.764 1.236 RESID 100 (L): CB 42.200 42.200 41.841 0.359 RESID 100 (L): H 6.990 6.990 6.884 0.106 RESID 101 (V): N 120.400 120.400 118.738 1.662 RESID 101 (V): HA 3.420 3.420 3.484 -0.064 RESID 101 (V): C 178.200 178.200 177.375 0.825 RESID 101 (V): CA 65.800 65.800 65.691 0.109 RESID 101 (V): CB 31.900 31.900 31.563 0.337 RESID 101 (V): H 7.650 7.650 7.585 0.065 RESID 102 (A): N 123.400 123.400 122.590 0.810 RESID 102 (A): HA 3.690 3.690 3.649 0.041 RESID 102 (A): C 179.600 179.600 178.918 0.682 RESID 102 (A): CA 55.000 55.000 54.864 0.137 RESID 102 (A): CB 18.100 18.100 17.817 0.283 RESID 102 (A): H 9.090 9.090 7.828 1.262 RESID 103 (K): N 117.600 117.600 113.781 3.819 RESID 103 (K): HA 3.460 3.460 4.165 -0.705 RESID 103 (K): C 178.300 178.300 176.848 1.452 RESID 103 (K): CA 60.700 60.700 57.421 3.279 RESID 103 (K): CB 32.200 32.200 31.835 0.365 RESID 103 (K): H 7.570 7.570 8.529 -0.959 RESID 104 (S): N 113.800 113.800 113.267 0.533 RESID 104 (S): HA 4.350 4.350 4.584 -0.234 RESID 104 (S): C 176.600 176.600 174.720 1.880 RESID 104 (S): CA 61.500 61.500 59.842 1.659 RESID 104 (S): CB 63.000 63.000 65.135 -2.135 RESID 104 (S): H 7.170 7.170 7.586 -0.416 RESID 105 (L): N 121.800 121.800 122.485 -0.685 RESID 105 (L): HA 4.200 4.200 3.984 0.216 RESID 105 (L): C 179.700 179.700 177.473 2.227 RESID 105 (L): CA 57.400 57.400 57.810 -0.410 RESID 105 (L): CB 41.200 41.200 41.738 -0.538 RESID 105 (L): H 8.010 8.010 8.060 -0.050 RESID 106 (R): N 118.200 118.200 118.964 -0.764 RESID 106 (R): HA 4.090 4.090 4.278 -0.188 RESID 106 (R): C 177.500 177.500 177.175 0.325 RESID 106 (R): CA 58.800 58.800 58.069 0.731 RESID 106 (R): CB 31.100 31.100 30.538 0.562 RESID 106 (R): H 8.140 8.140 7.595 0.545 RESID 107 (N): N 117.900 117.900 116.287 1.613 RESID 107 (N): HA 4.690 4.690 4.676 0.014 RESID 107 (N): C 176.200 176.200 177.146 -0.946 RESID 107 (N): CA 54.200 54.200 55.214 -1.014 RESID 107 (N): CB 38.400 38.400 38.597 -0.197 RESID 107 (N): H 7.780 7.780 8.456 -0.676 RESID 108 (I): N 120.800 120.800 122.033 -1.233 RESID 108 (I): HA 4.100 4.100 3.871 0.229 RESID 108 (I): C 176.800 176.800 178.025 -1.225 RESID 108 (I): CA 62.700 62.700 62.319 0.381 RESID 108 (I): CB 38.500 38.500 36.202 2.298 RESID 108 (I): H 8.040 8.040 8.280 -0.240 RESID 109 (A): N 125.800 125.800 121.493 4.307 RESID 109 (A): HA 4.370 4.370 4.044 0.326 RESID 109 (A): C 177.900 177.900 179.028 -1.128 RESID 109 (A): CA 53.100 53.100 54.153 -1.052 RESID 109 (A): CB 19.200 19.200 18.077 1.123 RESID 109 (A): H 8.110 8.110 7.551 0.559 RESID 110 (V): N 116.500 116.500 118.080 -1.580 RESID 110 (V): HA 4.240 4.240 3.728 0.512 RESID 110 (V): C 176.700 176.700 176.284 0.416 RESID 110 (V): CA 62.300 62.300 64.599 -2.299 RESID 110 (V): CB 32.500 32.500 31.856 0.644 RESID 110 (V): H 7.900 7.900 7.524 0.376 RESID 111 (G): N 111.700 111.700 105.215 6.485 RESID 111 (G): C 174.000 174.000 172.424 1.576 RESID 111 (G): CA 45.500 45.500 45.340 0.161 RESID 111 (G): H 8.300 8.300 7.760 0.540 RESID 112 (K): N 120.400 120.400 119.963 0.437 RESID 112 (K): HA 4.350 4.350 4.426 -0.076 RESID 112 (K): C 176.000 176.000 174.942 1.058 RESID 112 (K): CA 55.800 55.800 54.762 1.038 RESID 112 (K): CB 33.500 33.500 34.474 -0.974 RESID 112 (K): H 8.140 8.140 7.761 0.379 RESID 113 (D): N 123.200 123.200 122.263 0.937 RESID 113 (D): HA 4.840 4.840 4.588 0.252 RESID 113 (D): C 175.500 175.500 176.126 -0.626 RESID 113 (D): CA 52.300 52.300 54.356 -2.056 RESID 113 (D): CB 41.600 41.600 40.628 0.972 RESID 113 (D): H 8.490 8.490 8.250 0.240 RESID 114 (P): HA 4.410 4.410 4.171 0.239 RESID 114 (P): C 177.400 177.400 178.336 -0.936 RESID 114 (P): CA 64.000 64.000 65.279 -1.279 RESID 114 (P): CB 32.200 32.200 32.169 0.031 RESID 115 (L): N 119.800 119.800 118.897 0.903 RESID 115 (L): HA 4.290 4.290 4.179 0.111 RESID 115 (L): C 177.700 177.700 177.550 0.150 RESID 115 (L): CA 55.000 55.000 56.810 -1.810 RESID 115 (L): CB 41.500 41.500 41.341 0.159 RESID 115 (L): H 8.420 8.420 7.581 0.839 RESID 116 (E): N 121.000 121.000 117.759 3.241 RESID 116 (E): HA 4.120 4.120 3.991 0.129 RESID 116 (E): C 177.400 177.400 176.069 1.331 RESID 116 (E): CA 57.700 57.700 56.103 1.597 RESID 116 (E): CB 30.000 30.000 28.783 1.217 RESID 116 (E): H 7.960 7.960 8.474 -0.514 RESID 117 (G): N 110.400 110.400 107.181 3.219 RESID 117 (G): C 174.500 174.500 173.609 0.891 RESID 117 (G): CA 45.600 45.600 44.915 0.685 RESID 117 (G): H 8.530 8.530 8.056 0.474 RESID 118 (Q): N 119.200 119.200 121.379 -2.179 RESID 118 (Q): HA 4.350 4.350 4.196 0.154 RESID 118 (Q): CA 56.000 56.000 55.767 0.233 RESID 118 (Q): CB 29.500 29.500 28.559 0.941 RESID 118 (Q): H 8.110 8.110 8.212 -0.102 RESID 120 (H): HA 4.490 4.490 4.670 -0.180 RESID 120 (H): CA 59.000 59.000 55.722 3.278 RESID 120 (H): CB 28.200 28.200 29.545 -1.345 RESID 121 (C): C 177.700 177.700 175.197 2.503 RESID 122 (C): N 120.900 120.900 124.505 -3.605 RESID 122 (C): HA 4.700 4.700 4.284 0.416 RESID 122 (C): CA 52.200 52.200 58.702 -6.502 RESID 122 (C): CB 42.600 42.600 25.040 17.560 RESID 122 (C): H 8.020 8.020 8.694 -0.674 RESID 123 (G): C 174.200 174.200 173.259 0.941 RESID 123 (G): CA 45.400 45.400 45.410 -0.010 RESID 124 (V): N 119.700 119.700 121.734 -2.034 RESID 124 (V): HA 4.070 4.070 4.218 -0.148 RESID 124 (V): C 176.300 176.300 175.057 1.243 RESID 124 (V): CA 62.800 62.800 61.569 1.231 RESID 124 (V): CB 32.600 32.600 34.629 -2.029 RESID 124 (V): H 8.040 8.040 7.883 0.157 RESID 125 (A): N 126.900 126.900 127.867 -0.967 RESID 125 (A): HA 4.240 4.240 4.244 -0.004 RESID 125 (A): C 177.800 177.800 178.174 -0.374 RESID 125 (A): CA 53.000 53.000 52.282 0.718 RESID 125 (A): CB 19.000 19.000 18.773 0.227 RESID 125 (A): H 8.420 8.420 8.039 0.381 RESID 126 (Q): N 118.900 118.900 122.081 -3.181 RESID 126 (Q): HA 4.270 4.270 4.111 0.159 RESID 126 (Q): CA 56.200 56.200 57.009 -0.809 RESID 126 (Q): CB 29.400 29.400 29.244 0.156 RESID 126 (Q): H 8.220 8.220 8.747 -0.527 RESID 128 (R): HA 4.290 4.290 4.324 -0.034 RESID 128 (R): C 176.300 176.300 175.253 1.047 RESID 128 (R): CA 56.500 56.500 56.101 0.399 RESID 128 (R): CB 31.100 31.100 29.471 1.629 RESID 129 (E): N 121.400 121.400 124.899 -3.499 RESID 129 (E): HA 4.200 4.200 4.488 -0.288 RESID 129 (E): CA 56.900 56.900 54.792 2.108 RESID 129 (E): CB 30.300 30.300 32.242 -1.942 RESID 129 (E): H 8.450 8.450 8.396 0.054 RESID 130 (H): HA 4.620 4.620 4.572 0.048 RESID 130 (H): CA 56.400 56.400 56.481 -0.081 RESID 130 (H): CB 31.200 31.200 30.581 0.619 RESID 131 (S): HA 4.610 4.610 4.394 0.216 RESID 131 (S): CA 58.300 58.300 58.885 -0.585 RESID 131 (S): CB 61.900 61.900 62.966 -1.066 RESID 132 (S): HA 4.520 4.520 4.631 -0.111 RESID 132 (S): C 175.400 175.400 173.476 1.924 RESID 132 (S): CA 58.200 58.200 57.536 0.664 RESID 132 (S): CB 63.900 63.900 63.224 0.677 RESID 133 (L): N 126.800 126.800 122.831 3.969 RESID 133 (L): HA 4.350 4.350 4.813 -0.463 RESID 133 (L): C 178.000 178.000 176.796 1.204 RESID 133 (L): CA 55.600 55.600 54.486 1.114 RESID 133 (L): CB 42.500 42.500 43.218 -0.718 RESID 133 (L): H 9.620 9.620 7.647 1.973 RESID 134 (G): N 108.200 108.200 111.124 -2.924 RESID 134 (G): C 173.200 173.200 173.131 0.069 RESID 134 (G): CA 45.200 45.200 45.223 -0.023 RESID 134 (G): H 8.670 8.670 8.192 0.478 RESID 135 (H): N 117.400 117.400 121.839 -4.439 RESID 135 (H): HA 4.800 4.800 5.011 -0.211 RESID 135 (H): CA 54.800 54.800 55.594 -0.794 RESID 135 (H): CB 33.400 33.400 32.946 0.454 RESID 135 (H): H 7.460 7.460 8.210 -0.750 RESID 136 (A): HA 4.220 4.220 4.500 -0.280 RESID 136 (A): C 179.700 179.700 177.758 1.942 RESID 136 (A): CA 55.600 55.600 52.450 3.150 RESID 136 (A): CB 18.500 18.500 20.802 -2.302 RESID 137 (D): N 117.900 117.900 119.753 -1.853 RESID 137 (D): HA 4.380 4.380 4.572 -0.192 RESID 137 (D): C 179.100 179.100 177.768 1.332 RESID 137 (D): CA 56.000 56.000 57.004 -1.004 RESID 137 (D): CB 38.000 38.000 41.031 -3.030 RESID 137 (D): H 9.040 9.040 8.715 0.325 RESID 138 (L): N 123.000 123.000 115.088 7.912 RESID 138 (L): HA 4.200 4.200 4.515 -0.315 RESID 138 (L): C 178.800 178.800 178.379 0.421 RESID 138 (L): CA 57.000 57.000 57.205 -0.204 RESID 138 (L): CB 41.300 41.300 42.141 -0.841 RESID 138 (L): H 7.980 7.980 8.269 -0.289 RESID 139 (D): N 120.800 120.800 120.170 0.630 RESID 139 (D): HA 4.480 4.480 4.507 -0.027 RESID 139 (D): C 179.200 179.200 177.075 2.125 RESID 139 (D): CA 57.700 57.700 57.510 0.190 RESID 139 (D): CB 39.800 39.800 40.129 -0.329 RESID 139 (D): H 8.560 8.560 8.323 0.237 RESID 140 (A): N 122.100 122.100 121.932 0.168 RESID 140 (A): HA 4.190 4.190 4.092 0.098 RESID 140 (A): C 180.500 180.500 178.858 1.642 RESID 140 (A): CA 55.200 55.200 54.638 0.562 RESID 140 (A): CB 17.900 17.900 18.559 -0.659 RESID 140 (A): H 7.930 7.930 7.692 0.238 RESID 141 (L): N 119.100 119.100 118.383 0.717 RESID 141 (L): HA 4.180 4.180 4.352 -0.172 RESID 141 (L): C 178.400 178.400 179.205 -0.805 RESID 141 (L): CA 56.900 56.900 56.986 -0.086 RESID 141 (L): CB 42.200 42.200 41.621 0.579 RESID 141 (L): H 7.390 7.390 7.595 -0.205 RESID 142 (Q): N 117.100 117.100 117.629 -0.529 RESID 142 (Q): HA 4.110 4.110 3.987 0.123 RESID 142 (Q): C 177.900 177.900 177.820 0.080 RESID 142 (Q): CA 58.600 58.600 58.391 0.209 RESID 142 (Q): CB 28.800 28.800 28.600 0.200 RESID 142 (Q): H 8.040 8.040 8.601 -0.561 RESID 143 (Q): N 115.000 115.000 116.305 -1.305 RESID 143 (Q): HA 4.150 4.150 4.326 -0.176 RESID 143 (Q): C 176.100 176.100 175.850 0.250 RESID 143 (Q): CA 57.200 57.200 56.383 0.817 RESID 143 (Q): CB 29.400 29.400 29.912 -0.512 RESID 143 (Q): H 7.480 7.480 8.274 -0.794 RESID 144 (N): N 116.000 116.000 117.297 -1.297 RESID 144 (N): HA 5.110 5.110 5.195 -0.085 RESID 144 (N): C 169.800 169.800 172.748 -2.948 RESID 144 (N): CA 51.100 51.100 50.759 0.341 RESID 144 (N): CB 39.700 39.700 39.435 0.265 RESID 144 (N): H 7.690 7.690 8.051 -0.361 RESID 145 (P): HA 4.580 4.580 4.652 -0.072 RESID 145 (P): C 176.200 176.200 175.834 0.366 RESID 145 (P): CA 64.200 64.200 63.093 1.107 RESID 145 (P): CB 32.700 32.700 32.278 0.422 RESID 146 (Q): N 118.600 118.600 121.144 -2.544 RESID 146 (Q): HA 4.810 4.810 4.768 0.042 RESID 146 (Q): CA 53.000 53.000 52.732 0.268 RESID 146 (Q): CB 32.200 32.200 32.380 -0.180 RESID 146 (Q): H 8.190 8.190 8.106 0.084 RESID 147 (P): HA 4.410 4.410 4.618 -0.208 RESID 147 (P): C 176.200 176.200 175.188 1.012 RESID 147 (P): CA 63.700 63.700 62.793 0.907 RESID 147 (P): CB 32.300 32.300 32.256 0.044 RESID 148 (L): N 118.100 118.100 123.027 -4.927 RESID 148 (L): HA 4.850 4.850 4.487 0.363 RESID 148 (L): C 175.000 175.000 177.033 -2.033 RESID 148 (L): CA 52.500 52.500 53.227 -0.727 RESID 148 (L): CB 46.900 46.900 44.103 2.797 RESID 148 (L): H 7.210 7.210 7.889 -0.679 RESID 149 (I): N 119.200 119.200 121.630 -2.430 RESID 149 (I): HA 4.860 4.860 4.337 0.523 RESID 149 (I): C 175.500 175.500 175.092 0.408 RESID 149 (I): CA 59.500 59.500 60.057 -0.557 RESID 149 (I): CB 40.300 40.300 36.648 3.652 RESID 149 (I): H 8.430 8.430 8.716 -0.286 RESID 150 (F): N 122.900 122.900 128.073 -5.173 RESID 150 (F): HA 5.790 5.790 4.835 0.955 RESID 150 (F): C 174.900 174.900 174.893 0.007 RESID 150 (F): CA 56.100 56.100 54.614 1.486 RESID 150 (F): CB 40.700 40.700 37.638 3.062 RESID 150 (F): H 8.870 8.870 8.451 0.419 RESID 151 (H): N 130.500 130.500 125.540 4.960 RESID 151 (H): HA 5.060 5.060 4.633 0.427 RESID 151 (H): C 174.500 174.500 174.222 0.278 RESID 151 (H): CA 56.500 56.500 55.338 1.162 RESID 151 (H): CB 32.900 32.900 30.274 2.626 RESID 151 (H): H 10.150 10.150 8.701 1.449 RESID 152 (M): N 125.100 125.100 126.659 -1.559 RESID 152 (M): HA 5.430 5.430 5.200 0.230 RESID 152 (M): C 174.000 174.000 174.514 -0.514 RESID 152 (M): CA 53.600 53.600 54.552 -0.952 RESID 152 (M): CB 37.400 37.400 36.348 1.052 RESID 152 (M): H 9.170 9.170 8.096 1.074 RESID 153 (E): N 122.400 122.400 123.041 -0.641 RESID 153 (E): HA 5.060 5.060 4.827 0.233 RESID 153 (E): C 175.200 175.200 175.147 0.053 RESID 153 (E): CA 53.900 53.900 55.338 -1.438 RESID 153 (E): CB 31.600 31.600 32.635 -1.035 RESID 153 (E): H 9.000 9.000 8.779 0.221 RESID 154 (M): N 125.100 125.100 127.772 -2.672 RESID 154 (M): HA 4.810 4.810 4.510 0.300 RESID 154 (M): C 175.900 175.900 174.916 0.984 RESID 154 (M): CA 55.000 55.000 55.575 -0.575 RESID 154 (M): CB 30.300 30.300 33.157 -2.857 RESID 154 (M): H 8.810 8.810 8.608 0.202 RESID 155 (L): N 132.100 132.100 124.813 7.287 RESID 155 (L): HA 4.530 4.530 4.721 -0.191 RESID 155 (L): C 177.700 177.700 177.324 0.376 RESID 155 (L): CA 56.800 56.800 55.100 1.700 RESID 155 (L): CB 42.100 42.100 42.862 -0.762 RESID 155 (L): H 9.290 9.290 8.129 1.161 RESID 156 (K): N 116.500 116.500 117.214 -0.714 RESID 156 (K): HA 4.670 4.670 4.624 0.046 RESID 156 (K): C 173.200 173.200 174.133 -0.933 RESID 156 (K): CA 56.000 56.000 55.237 0.763 RESID 156 (K): CB 36.300 36.300 37.300 -1.000 RESID 156 (K): H 7.920 7.920 7.805 0.115 RESID 157 (V): N 124.800 124.800 120.324 4.476 RESID 157 (V): HA 4.700 4.700 4.727 -0.027 RESID 157 (V): C 175.500 175.500 173.981 1.519 RESID 157 (V): CA 62.500 62.500 60.704 1.796 RESID 157 (V): CB 33.600 33.600 34.489 -0.889 RESID 157 (V): H 9.230 9.230 8.378 0.852 RESID 158 (E): N 126.300 126.300 128.056 -1.756 RESID 158 (E): HA 4.760 4.760 4.680 0.080 RESID 158 (E): C 175.000 175.000 174.984 0.016 RESID 158 (E): CA 54.600 54.600 54.594 0.006 RESID 158 (E): CB 34.000 34.000 33.478 0.522 RESID 158 (E): H 9.050 9.050 8.663 0.387 RESID 159 (S): N 120.600 120.600 117.505 3.095 RESID 159 (S): HA 4.430 4.430 4.684 -0.254 RESID 159 (S): C 171.900 171.900 172.615 -0.715 RESID 159 (S): CA 58.400 58.400 56.284 2.116 RESID 159 (S): CB 61.900 61.900 63.475 -1.575 RESID 159 (S): H 8.840 8.840 8.561 0.279 RESID 160 (P): HA 4.290 4.290 4.643 -0.353 RESID 160 (P): C 177.400 177.400 176.864 0.536 RESID 160 (P): CA 64.200 64.200 63.980 0.220 RESID 160 (P): CB 31.700 31.700 30.783 0.917 RESID 161 (G): N 110.400 110.400 114.377 -3.977 RESID 161 (G): C 175.600 175.600 175.254 0.346 RESID 161 (G): CA 45.400 45.400 45.533 -0.133 RESID 161 (G): H 8.440 8.440 8.450 -0.010 RESID 162 (T): N 108.200 108.200 118.044 -9.844 RESID 162 (T): HA 4.470 4.470 4.377 0.093 RESID 162 (T): C 173.400 173.400 175.031 -1.631 RESID 162 (T): CA 62.400 62.400 62.019 0.381 RESID 162 (T): CB 70.300 70.300 69.662 0.638 RESID 162 (T): H 7.600 7.600 8.020 -0.420 RESID 163 (Y): N 117.900 117.900 122.371 -4.471 RESID 163 (Y): HA 4.940 4.940 4.776 0.164 RESID 163 (Y): C 174.300 174.300 174.513 -0.213 RESID 163 (Y): CA 54.700 54.700 56.978 -2.279 RESID 163 (Y): CB 40.300 40.300 38.548 1.752 RESID 163 (Y): H 7.070 7.070 7.726 -0.656 RESID 164 (Q): N 121.900 121.900 124.069 -2.169 RESID 164 (Q): HA 4.260 4.260 4.405 -0.145 RESID 164 (Q): C 175.500 175.500 175.027 0.473 RESID 164 (Q): CA 55.700 55.700 54.727 0.973 RESID 164 (Q): CB 29.500 29.500 30.998 -1.498 RESID 164 (Q): H 8.720 8.720 8.545 0.175 RESID 165 (Q): N 125.000 125.000 121.894 3.106 RESID 165 (Q): HA 4.390 4.390 4.511 -0.121 RESID 165 (Q): C 174.600 174.600 175.643 -1.043 RESID 165 (Q): CA 55.900 55.900 55.646 0.254 RESID 165 (Q): CB 30.200 30.200 29.289 0.911 RESID 165 (Q): H 8.640 8.640 8.405 0.235 N HA C CA CB H RESID 3 (D): ----- 0.434 0.700 -0.982 0.831 ----- RESID 4 (I): 1.003 -0.023 -1.203 0.450 0.946 -0.190 RESID 5 (I): -1.020 0.049 1.057 -0.046 -0.357 -0.091 RESID 6 (A): 3.988 -0.092 0.591 0.057 0.419 -0.208 RESID 7 (R): 1.526 -0.042 1.921 0.945 0.409 0.514 RESID 8 (L): 1.621 -0.129 0.282 1.193 -0.994 0.133 RESID 9 (R): 1.179 -0.199 2.465 1.176 0.208 0.519 RESID 10 (E): 1.158 -0.149 -0.020 1.312 0.614 0.010 RESID 11 (D): -1.408 0.621 0.269 -0.756 1.781 -0.004 RESID 12 (G): 0.321 ----- -0.812 2.001 ----- 0.187 RESID 13 (I): 0.134 0.773 1.155 -0.207 2.100 0.472 RESID 14 (Q): 4.394 -0.024 1.054 -0.293 -2.811 1.091 RESID 15 (K): 3.316 1.594 -0.794 0.977 2.168 0.602 RESID 16 (R): 6.694 0.096 0.980 -0.519 0.451 0.847 RESID 17 (V): 2.345 -0.477 -0.197 3.078 -2.203 0.732 RESID 18 (I): 2.990 -0.017 -0.651 -1.478 -0.166 0.204 RESID 19 (Q): 1.703 0.010 -0.296 0.292 3.281 0.532 RESID 20 (E): 0.222 -0.061 1.112 0.437 0.272 -0.003 RESID 21 (G): -3.798 ----- -1.711 -1.624 ----- 1.260 RESID 22 (R): -3.484 0.212 -0.480 -1.522 0.747 0.695 RESID 23 (G): 0.205 ----- 0.501 0.464 ----- 0.783 RESID 24 (E): 0.696 0.110 0.748 -1.198 0.727 0.056 RESID 25 (L): -3.189 -0.145 -1.025 0.193 -0.062 0.278 RESID 26 (P): ----- -0.286 -2.770 0.032 -1.125 ----- RESID 27 (D): -0.281 0.012 -0.039 -2.283 -0.854 -0.253 RESID 28 (F): 3.526 -0.100 0.459 1.201 1.297 0.148 RESID 29 (Q): -0.588 -0.253 1.039 0.999 -0.363 0.667 RESID 30 (D): 1.981 -0.342 0.202 0.859 0.080 0.366 RESID 31 (G): -1.617 ----- 2.459 0.286 ----- 0.268 RESID 32 (T): 7.992 0.100 -0.525 4.117 -1.518 1.281 RESID 33 (K): -1.203 0.448 0.185 0.049 1.916 1.075 RESID 34 (A): 3.090 0.604 -0.811 -0.390 0.706 1.007 RESID 35 (T): -2.301 0.299 0.209 0.029 0.066 0.642 RESID 36 (F): -0.879 0.402 0.326 -0.589 0.664 0.725 RESID 37 (H): 0.485 0.356 1.166 -0.388 0.916 -0.006 RESID 38 (Y): 1.292 1.007 0.757 -0.423 2.682 0.793 RESID 39 (R): -3.965 0.767 0.160 -0.179 1.073 0.978 RESID 40 (T): 3.466 0.307 -0.257 0.385 1.390 1.077 RESID 41 (L): 5.846 0.081 1.645 0.424 -0.874 1.074 RESID 42 (H): -0.572 -0.275 -0.747 -0.969 0.641 -0.440 RESID 43 (S): -7.398 0.085 -0.685 -3.249 -0.281 -0.241 RESID 44 (D): 3.266 -0.237 -0.015 -1.054 -1.712 -0.520 RESID 45 (D): -2.367 -0.079 0.649 -0.359 -0.627 -0.575 RESID 46 (E): 0.438 -0.228 -0.029 0.927 -1.015 0.255 RESID 47 (G): 1.135 ----- 0.270 1.172 ----- -0.438 RESID 48 (T): 3.121 -0.494 0.281 2.363 -1.519 0.927 RESID 49 (V): -1.118 0.050 0.896 0.934 0.156 0.029 RESID 50 (L): 2.082 -0.263 -0.897 1.036 1.361 0.917 RESID 51 (D): -5.324 0.198 0.509 0.800 3.854 -0.514 RESID 52 (D): 0.281 0.559 3.102 0.174 0.462 0.142 RESID 53 (S): 7.507 -0.178 1.293 2.785 -4.439 0.680 RESID 54 (R): 2.761 -0.252 1.997 2.123 0.737 0.776 RESID 55 (A): -0.295 0.028 0.310 0.084 -0.441 -0.820 RESID 56 (R): -1.756 0.062 -0.066 1.056 -0.009 -0.070 RESID 57 (G): -2.341 ----- -1.266 0.547 ----- -0.034 RESID 58 (K): -0.487 -0.029 -1.213 1.143 0.992 -0.308 RESID 59 (P): ----- -0.094 -0.896 0.502 -0.610 ----- RESID 60 (M): -0.010 -0.319 -1.296 -0.422 -1.210 -0.120 RESID 61 (E): 1.514 0.477 -0.170 -1.767 0.841 -0.801 RESID 62 (L): -2.098 0.066 -0.483 1.008 2.054 0.310 RESID 63 (I): 0.558 0.429 0.302 -0.051 -1.180 0.419 RESID 64 (I): 2.696 -0.413 1.339 0.698 -1.460 0.555 RESID 65 (G): 1.132 ----- 1.643 -0.768 ----- 0.013 RESID 66 (K): 0.358 0.096 0.112 -2.669 -2.222 -0.548 RESID 67 (K): 1.151 -0.436 -0.286 -0.049 -3.790 1.068 RESID 68 (F): -0.149 -0.082 1.240 1.363 -0.290 0.276 RESID 69 (K): -1.531 -0.535 -2.185 0.982 0.193 -1.051 RESID 70 (L): -6.117 0.267 ----- -2.006 0.249 -2.140 RESID 71 (P): ----- -0.142 1.279 1.351 0.015 ----- RESID 72 (V): -3.125 0.134 -0.616 -1.079 -0.780 0.331 RESID 73 (W): 0.747 -0.256 -0.959 -1.273 -0.335 -0.822 RESID 74 (E): 0.503 -0.513 -1.870 1.457 -0.044 -1.116 RESID 75 (T): -2.010 -0.437 ----- -0.487 0.138 -0.182 RESID 76 (I): -7.896 ----- ----- ----- ----- -0.124 RESID 77 (V): 6.367 -0.646 -1.299 3.178 0.871 0.250 RESID 78 (C): -9.772 -1.292 -2.945 -1.208 -1.410 -1.515 RESID 79 (T): -5.505 0.322 0.114 -2.047 1.786 -0.546 RESID 80 (M): 1.292 -0.204 -1.698 1.568 0.261 0.419 RESID 81 (R): -6.398 -0.325 2.327 0.792 1.879 -1.159 RESID 82 (E): -0.754 -0.743 -0.769 1.785 1.377 -0.102 RESID 83 (G): -0.343 ----- -0.160 0.553 ----- -0.103 RESID 84 (E): 1.865 -0.598 0.497 1.002 1.763 -0.106 RESID 85 (I): -2.232 0.530 1.636 0.185 0.457 0.376 RESID 86 (A): -1.533 0.047 -1.154 0.026 1.719 0.511 RESID 87 (Q): -5.528 0.810 0.308 -0.450 1.178 0.783 RESID 88 (F): 1.705 0.429 0.613 -1.401 0.354 1.195 RESID 89 (L): 11.831 -0.356 0.009 1.170 -0.125 0.372 RESID 90 (C): 7.128 0.421 -1.373 1.007 -0.753 1.287 RESID 91 (D): -2.960 -0.074 -1.583 -0.093 0.518 -0.231 RESID 92 (I): -5.416 -0.297 0.925 2.619 1.511 -0.191 RESID 93 (K): -2.843 0.215 -0.483 -0.119 -0.965 0.918 RESID 94 (H): -0.428 0.103 1.191 -0.557 2.053 0.044 RESID 95 (V): -8.649 0.483 -0.362 -1.839 1.716 0.775 RESID 96 (V): 2.260 0.133 1.071 -0.150 0.016 -0.306 RESID 97 (L): 2.754 -0.108 -0.166 0.490 0.804 0.847 RESID 98 (Y): -4.303 -0.410 -2.227 0.794 0.827 0.543 RESID 99 (P): ----- -0.200 -0.084 2.717 0.249 ----- RESID 100 (L): -2.049 -0.304 1.438 1.236 0.359 0.106 RESID 101 (V): 1.662 -0.064 0.825 0.109 0.337 0.065 RESID 102 (A): 0.810 0.041 0.682 0.137 0.283 1.262 RESID 103 (K): 3.819 -0.705 1.452 3.279 0.365 -0.959 RESID 104 (S): 0.533 -0.234 1.880 1.659 -2.135 -0.416 RESID 105 (L): -0.685 0.216 2.227 -0.410 -0.538 -0.050 RESID 106 (R): -0.764 -0.188 0.325 0.731 0.562 0.545 RESID 107 (N): 1.613 0.014 -0.946 -1.014 -0.197 -0.676 RESID 108 (I): -1.233 0.229 -1.225 0.381 2.298 -0.240 RESID 109 (A): 4.307 0.326 -1.128 -1.052 1.123 0.559 RESID 110 (V): -1.580 0.512 0.416 -2.299 0.644 0.376 RESID 111 (G): 6.485 ----- 1.576 0.161 ----- 0.540 RESID 112 (K): 0.437 -0.076 1.058 1.038 -0.974 0.379 RESID 113 (D): 0.937 0.252 -0.626 -2.056 0.972 0.240 RESID 114 (P): ----- 0.239 -0.936 -1.279 0.031 ----- RESID 115 (L): 0.903 0.111 0.150 -1.810 0.159 0.839 RESID 116 (E): 3.241 0.129 1.331 1.597 1.217 -0.514 RESID 117 (G): 3.219 ----- 0.891 0.685 ----- 0.474 RESID 118 (Q): -2.179 0.154 ----- 0.233 0.941 -0.102 RESID 120 (H): ----- -0.180 ----- 3.278 -1.345 ----- RESID 121 (C): ----- ----- 2.503 ----- ----- ----- RESID 122 (C): -3.605 0.416 ----- -6.502 17.560 -0.674 RESID 123 (G): ----- ----- 0.941 -0.010 ----- ----- RESID 124 (V): -2.034 -0.148 1.243 1.231 -2.029 0.157 RESID 125 (A): -0.967 -0.004 -0.374 0.718 0.227 0.381 RESID 126 (Q): -3.181 0.159 ----- -0.809 0.156 -0.527 RESID 128 (R): ----- -0.034 1.047 0.399 1.629 ----- RESID 129 (E): -3.499 -0.288 ----- 2.108 -1.942 0.054 RESID 130 (H): ----- 0.048 ----- -0.081 0.619 ----- RESID 131 (S): ----- 0.216 ----- -0.585 -1.066 ----- RESID 132 (S): ----- -0.111 1.924 0.664 0.677 ----- RESID 133 (L): 3.969 -0.463 1.204 1.114 -0.718 1.973 RESID 134 (G): -2.924 ----- 0.069 -0.023 ----- 0.478 RESID 135 (H): -4.439 -0.211 ----- -0.794 0.454 -0.750 RESID 136 (A): ----- -0.280 1.942 3.150 -2.302 ----- RESID 137 (D): -1.853 -0.192 1.332 -1.004 -3.030 0.325 RESID 138 (L): 7.912 -0.315 0.421 -0.204 -0.841 -0.289 RESID 139 (D): 0.630 -0.027 2.125 0.190 -0.329 0.237 RESID 140 (A): 0.168 0.098 1.642 0.562 -0.659 0.238 RESID 141 (L): 0.717 -0.172 -0.805 -0.086 0.579 -0.205 RESID 142 (Q): -0.529 0.123 0.080 0.209 0.200 -0.561 RESID 143 (Q): -1.305 -0.176 0.250 0.817 -0.512 -0.794 RESID 144 (N): -1.297 -0.085 -2.948 0.341 0.265 -0.361 RESID 145 (P): ----- -0.072 0.366 1.107 0.422 ----- RESID 146 (Q): -2.544 0.042 ----- 0.268 -0.180 0.084 RESID 147 (P): ----- -0.208 1.012 0.907 0.044 ----- RESID 148 (L): -4.927 0.363 -2.033 -0.727 2.797 -0.679 RESID 149 (I): -2.430 0.523 0.408 -0.557 3.652 -0.286 RESID 150 (F): -5.173 0.955 0.007 1.486 3.062 0.419 RESID 151 (H): 4.960 0.427 0.278 1.162 2.626 1.449 RESID 152 (M): -1.559 0.230 -0.514 -0.952 1.052 1.074 RESID 153 (E): -0.641 0.233 0.053 -1.438 -1.035 0.221 RESID 154 (M): -2.672 0.300 0.984 -0.575 -2.857 0.202 RESID 155 (L): 7.287 -0.191 0.376 1.700 -0.762 1.161 RESID 156 (K): -0.714 0.046 -0.933 0.763 -1.000 0.115 RESID 157 (V): 4.476 -0.027 1.519 1.796 -0.889 0.852 RESID 158 (E): -1.756 0.080 0.016 0.006 0.522 0.387 RESID 159 (S): 3.095 -0.254 -0.715 2.116 -1.575 0.279 RESID 160 (P): ----- -0.353 0.536 0.220 0.917 ----- RESID 161 (G): -3.977 ----- 0.346 -0.133 ----- -0.010 RESID 162 (T): -9.844 0.093 -1.631 0.381 0.638 -0.420 RESID 163 (Y): -4.471 0.164 -0.213 -2.279 1.752 -0.656 RESID 164 (Q): -2.169 -0.145 0.473 0.973 -1.498 0.175 RESID 165 (Q): 3.106 -0.121 -1.043 0.254 0.911 0.235 DATA CS_STAT_INFO N RMS: 3.581 ppm Count: 144 Average Difference: 0.084 +/- 3.593 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 173 Average Difference: -0.039 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 1.166 ppm Count: 149 Average Difference: -0.182 +/- 1.156 ppm DATA CS_STAT_INFO CA RMS: 1.389 ppm Count: 160 Average Difference: -0.228 +/- 1.374 ppm DATA CS_STAT_INFO CB RMS: 2.009 ppm Count: 147 Average Difference: -0.300 +/- 1.994 ppm DATA CS_STAT_INFO HN RMS: 0.659 ppm Count: 144 Average Difference: -0.173 +/- 0.638 ppm