For BMRB entry 18989: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.400 4.400 4.507 -0.107 RESID 2 (P): CA 62.400 62.400 63.503 -1.103 RESID 2 (P): CB 32.800 32.800 31.787 1.013 RESID 3 (K): HA 4.480 4.480 4.482 -0.002 RESID 3 (K): C 176.600 176.600 175.970 0.630 RESID 3 (K): CA 55.900 55.900 56.215 -0.315 RESID 3 (K): CB 34.200 34.200 34.279 -0.079 RESID 4 (S): N 117.800 117.800 114.914 2.886 RESID 4 (S): HA 4.220 4.220 4.611 -0.391 RESID 4 (S): C 174.100 174.100 173.512 0.588 RESID 4 (S): CA 59.700 59.700 58.295 1.405 RESID 4 (S): CB 63.700 63.700 64.209 -0.509 RESID 5 (L): N 124.700 124.700 130.323 -5.623 RESID 5 (L): HA 4.800 4.800 4.611 0.189 RESID 5 (L): C 175.500 175.500 175.447 0.053 RESID 5 (L): CA 54.000 54.000 53.995 0.006 RESID 5 (L): CB 43.200 43.200 39.235 3.965 RESID 6 (T): N 111.200 111.200 113.200 -2.000 RESID 6 (T): HA 5.620 5.620 5.336 0.284 RESID 6 (T): C 174.500 174.500 173.707 0.793 RESID 6 (T): CA 59.700 59.700 59.915 -0.215 RESID 6 (T): CB 73.000 73.000 71.585 1.415 RESID 7 (F): N 120.700 120.700 125.429 -4.729 RESID 7 (F): HA 4.750 4.750 4.932 -0.182 RESID 7 (F): C 172.100 172.100 173.194 -1.094 RESID 7 (F): CA 59.300 59.300 57.408 1.892 RESID 7 (F): CB 43.500 43.500 43.110 0.390 RESID 8 (E): N 122.100 122.100 121.630 0.470 RESID 8 (E): HA 5.380 5.380 4.686 0.694 RESID 8 (E): C 172.500 172.500 174.071 -1.571 RESID 8 (E): CA 54.500 54.500 54.259 0.241 RESID 8 (E): CB 33.500 33.500 32.968 0.532 RESID 9 (D): N 117.400 117.400 119.743 -2.343 RESID 9 (D): HA 4.820 4.820 4.754 0.066 RESID 9 (D): C 173.500 173.500 174.137 -0.637 RESID 9 (D): CA 53.100 53.100 53.631 -0.531 RESID 9 (D): CB 45.100 45.100 43.879 1.222 RESID 10 (S): N 113.600 113.600 117.795 -4.195 RESID 10 (S): HA 5.990 5.990 5.662 0.328 RESID 10 (S): C 172.600 172.600 173.380 -0.780 RESID 10 (S): CA 57.300 57.300 56.640 0.660 RESID 10 (S): CB 68.100 68.100 66.287 1.813 RESID 11 (I): N 122.700 122.700 122.301 0.399 RESID 11 (I): HA 4.520 4.520 4.420 0.100 RESID 11 (I): C 171.300 171.300 173.711 -2.411 RESID 11 (I): CA 61.000 61.000 60.461 0.539 RESID 11 (I): CB 43.400 43.400 42.352 1.048 RESID 12 (N): N 124.600 124.600 125.126 -0.526 RESID 12 (N): HA 5.280 5.280 4.850 0.430 RESID 12 (N): C 174.700 174.700 174.550 0.150 RESID 12 (N): CA 52.300 52.300 52.504 -0.204 RESID 12 (N): CB 38.600 38.600 38.371 0.229 RESID 13 (I): N 122.900 122.900 124.216 -1.316 RESID 13 (I): HA 4.450 4.450 4.326 0.124 RESID 13 (I): C 175.300 175.300 175.596 -0.296 RESID 13 (I): CA 60.300 60.300 60.193 0.107 RESID 13 (I): CB 41.600 41.600 40.209 1.391 RESID 14 (A): N 136.600 136.600 128.659 7.941 RESID 14 (A): HA 4.700 4.700 4.425 0.275 RESID 14 (A): C 175.100 175.100 176.433 -1.333 RESID 14 (A): CA 51.000 51.000 52.272 -1.272 RESID 14 (A): CB 16.300 16.300 19.000 -2.700 RESID 15 (A): N 122.100 122.100 121.575 0.525 RESID 15 (A): HA 4.760 4.760 4.676 0.084 RESID 15 (A): CA 50.000 50.000 49.006 0.994 RESID 15 (A): CB 21.100 21.100 19.802 1.298 RESID 16 (P): HA 4.610 4.610 4.424 0.186 RESID 16 (P): C 179.200 179.200 177.572 1.628 RESID 16 (P): CA 62.100 62.100 62.553 -0.453 RESID 16 (P): CB 33.100 33.100 32.837 0.263 RESID 17 (I): N 124.400 124.400 120.430 3.970 RESID 17 (I): HA 3.990 3.990 3.805 0.185 RESID 17 (I): C 175.800 175.800 176.855 -1.055 RESID 17 (I): CA 65.700 65.700 64.456 1.244 RESID 17 (I): CB 38.700 38.700 38.257 0.443 RESID 18 (N): N 117.200 117.200 117.316 -0.116 RESID 18 (N): HA 4.690 4.690 4.383 0.307 RESID 18 (N): C 178.700 178.700 177.750 0.950 RESID 18 (N): CA 55.800 55.800 56.373 -0.573 RESID 18 (N): CB 37.100 37.100 37.157 -0.057 RESID 19 (Q): N 120.300 120.300 119.319 0.981 RESID 19 (Q): HA 4.120 4.120 4.092 0.028 RESID 19 (Q): C 178.500 178.500 177.956 0.544 RESID 19 (Q): CA 58.300 58.300 58.410 -0.110 RESID 19 (Q): CB 28.300 28.300 28.566 -0.266 RESID 20 (V): N 120.300 120.300 119.672 0.628 RESID 20 (V): HA 3.450 3.450 3.731 -0.281 RESID 20 (V): C 177.500 177.500 178.049 -0.549 RESID 20 (V): CA 66.200 66.200 66.106 0.094 RESID 20 (V): CB 30.900 30.900 31.121 -0.221 RESID 21 (Y): N 118.800 118.800 121.702 -2.902 RESID 21 (Y): HA 3.580 3.580 4.184 -0.604 RESID 21 (Y): C 177.800 177.800 177.263 0.537 RESID 21 (Y): CA 62.900 62.900 61.879 1.021 RESID 21 (Y): CB 38.400 38.400 38.379 0.021 RESID 22 (A): N 120.400 120.400 120.173 0.227 RESID 22 (A): HA 3.760 3.760 4.048 -0.288 RESID 22 (A): C 178.000 178.000 178.381 -0.381 RESID 22 (A): CA 54.700 54.700 54.455 0.245 RESID 22 (A): CB 18.500 18.500 18.487 0.013 RESID 23 (L): N 116.400 116.400 118.296 -1.896 RESID 23 (L): HA 4.230 4.230 4.193 0.037 RESID 23 (L): C 177.200 177.200 178.651 -1.451 RESID 23 (L): CA 58.000 58.000 57.064 0.936 RESID 23 (L): CB 42.400 42.400 42.338 0.062 RESID 24 (V): N 128.600 128.600 113.725 14.875 RESID 24 (V): HA 3.360 3.360 3.963 -0.603 RESID 24 (V): C 175.200 175.200 176.813 -1.613 RESID 24 (V): CA 64.300 64.300 64.516 -0.216 RESID 24 (V): CB 30.800 30.800 31.923 -1.123 RESID 25 (S): N 108.500 108.500 116.345 -7.845 RESID 25 (S): HA 2.520 2.520 4.204 -1.684 RESID 25 (S): CA 58.200 58.200 58.569 -0.369 RESID 25 (S): CB 63.600 63.600 62.217 1.383 RESID 26 (D): HA 4.910 4.910 4.728 0.182 RESID 26 (D): C 175.500 175.500 174.891 0.609 RESID 26 (D): CA 51.200 51.200 53.627 -2.428 RESID 26 (D): CB 38.100 38.100 41.236 -3.136 RESID 27 (I): N 123.500 123.500 121.887 1.613 RESID 27 (I): HA 3.390 3.390 4.196 -0.806 RESID 27 (I): C 178.900 178.900 174.896 4.004 RESID 27 (I): CA 61.700 61.700 61.617 0.083 RESID 27 (I): CB 36.600 36.600 38.940 -2.340 RESID 28 (T): N 112.500 112.500 115.592 -3.092 RESID 28 (T): HA 4.350 4.350 4.188 0.162 RESID 28 (T): C 176.500 176.500 174.401 2.099 RESID 28 (T): CA 64.000 64.000 62.400 1.600 RESID 28 (T): CB 68.600 68.600 69.068 -0.468 RESID 29 (R): N 121.100 121.100 124.281 -3.181 RESID 29 (R): HA 4.280 4.280 4.346 -0.066 RESID 29 (R): CA 56.200 56.200 55.425 0.775 RESID 29 (R): CB 30.600 30.600 33.187 -2.587 RESID 30 (T): HA 5.870 5.870 4.144 1.726 RESID 30 (T): C 174.000 174.000 173.703 0.297 RESID 30 (T): CA 66.000 66.000 63.113 2.887 RESID 30 (T): CB 69.400 69.400 68.398 1.002 RESID 31 (G): N 106.200 106.200 113.304 -7.104 RESID 31 (G): C 175.200 175.200 174.729 0.471 RESID 31 (G): CA 46.200 46.200 45.364 0.836 RESID 32 (E): N 118.400 118.400 120.112 -1.712 RESID 32 (E): HA 3.970 3.970 4.096 -0.126 RESID 32 (E): C 177.500 177.500 177.061 0.439 RESID 32 (E): CA 58.800 58.800 57.761 1.039 RESID 32 (E): CB 29.800 29.800 29.457 0.343 RESID 33 (W): N 113.200 113.200 116.496 -3.296 RESID 33 (W): HA 4.940 4.940 4.977 -0.037 RESID 33 (W): C 175.300 175.300 175.117 0.183 RESID 33 (W): CA 56.400 56.400 55.492 0.908 RESID 33 (W): CB 30.600 30.600 28.987 1.613 RESID 34 (S): N 118.600 118.600 115.782 2.818 RESID 34 (S): HA 4.930 4.930 4.241 0.689 RESID 34 (S): CA 54.700 54.700 58.306 -3.606 RESID 34 (S): CB 63.000 63.000 63.018 -0.018 RESID 35 (P): HA 4.460 4.460 4.665 -0.205 RESID 35 (P): C 177.100 177.100 177.413 -0.313 RESID 35 (P): CA 64.500 64.500 64.260 0.240 RESID 35 (P): CB 32.300 32.300 32.246 0.054 RESID 36 (V): N 113.900 113.900 112.144 1.756 RESID 36 (V): HA 4.100 4.100 4.222 -0.122 RESID 36 (V): C 174.200 174.200 175.719 -1.519 RESID 36 (V): CA 62.900 62.900 62.978 -0.078 RESID 36 (V): CB 32.500 32.500 31.806 0.694 RESID 37 (C): N 121.000 121.000 118.881 2.119 RESID 37 (C): HA 4.460 4.460 4.497 -0.037 RESID 37 (C): C 173.600 173.600 174.737 -1.137 RESID 37 (C): CA 58.500 58.500 59.283 -0.783 RESID 37 (C): CB 27.000 27.000 30.186 -3.186 RESID 38 (E): N 129.300 129.300 123.610 5.690 RESID 38 (E): HA 4.140 4.140 4.269 -0.129 RESID 38 (E): C 176.500 176.500 176.056 0.444 RESID 38 (E): CA 57.900 57.900 58.076 -0.176 RESID 38 (E): CB 31.800 31.800 31.126 0.674 RESID 39 (K): N 117.100 117.100 118.837 -1.737 RESID 39 (K): HA 4.470 4.470 4.703 -0.233 RESID 39 (K): C 173.600 173.600 174.439 -0.839 RESID 39 (K): CA 55.800 55.800 55.928 -0.128 RESID 39 (K): CB 36.500 36.500 35.383 1.117 RESID 40 (C): N 125.100 125.100 123.615 1.485 RESID 40 (C): HA 5.410 5.410 5.288 0.122 RESID 40 (C): C 173.000 173.000 173.907 -0.907 RESID 40 (C): CA 57.100 57.100 57.739 -0.639 RESID 40 (C): CB 30.100 30.100 30.691 -0.591 RESID 41 (W): N 124.300 124.300 124.205 0.095 RESID 41 (W): HA 4.830 4.830 5.098 -0.268 RESID 41 (W): C 174.100 174.100 173.344 0.756 RESID 41 (W): CA 56.300 56.300 55.718 0.582 RESID 41 (W): CB 32.400 32.400 31.178 1.222 RESID 42 (W): N 123.700 123.700 122.286 1.414 RESID 42 (W): HA 4.830 4.830 4.779 0.051 RESID 42 (W): C 178.200 178.200 176.331 1.869 RESID 42 (W): CA 57.000 57.000 55.667 1.333 RESID 42 (W): CB 31.600 31.600 33.429 -1.829 RESID 43 (D): N 124.400 124.400 122.778 1.622 RESID 43 (D): HA 4.680 4.680 4.459 0.221 RESID 43 (D): C 176.300 176.300 177.143 -0.843 RESID 43 (D): CA 56.300 56.300 57.072 -0.772 RESID 43 (D): CB 40.300 40.300 40.509 -0.209 RESID 44 (E): N 119.400 119.400 117.190 2.210 RESID 44 (E): HA 4.270 4.270 4.271 -0.001 RESID 44 (E): C 176.500 176.500 177.586 -1.086 RESID 44 (E): CA 57.600 57.600 58.466 -0.866 RESID 44 (E): CB 30.200 30.200 29.037 1.163 RESID 45 (D): N 118.300 118.300 120.273 -1.973 RESID 45 (D): HA 4.480 4.480 4.618 -0.138 RESID 45 (D): C 175.900 175.900 177.008 -1.108 RESID 45 (D): CA 56.000 56.000 56.392 -0.392 RESID 45 (D): CB 40.200 40.200 41.605 -1.405 RESID 46 (E): N 118.200 118.200 117.886 0.314 RESID 46 (E): HA 4.460 4.460 4.541 -0.081 RESID 46 (E): C 175.200 175.200 176.996 -1.796 RESID 46 (E): CA 56.600 56.600 56.673 -0.074 RESID 46 (E): CB 30.800 30.800 32.163 -1.363 RESID 47 (G): N 106.400 106.400 108.410 -2.010 RESID 47 (G): CA 43.600 43.600 44.952 -1.352 RESID 48 (P): HA 4.590 4.590 4.540 0.050 RESID 48 (P): C 173.400 173.400 176.131 -2.731 RESID 48 (P): CA 63.100 63.100 62.798 0.302 RESID 48 (P): CB 29.100 29.100 30.881 -1.781 RESID 49 (V): N 121.900 121.900 117.802 4.098 RESID 49 (V): HA 4.610 4.610 4.583 0.027 RESID 49 (V): C 175.100 175.100 174.760 0.340 RESID 49 (V): CA 59.300 59.300 58.693 0.607 RESID 49 (V): CB 35.500 35.500 35.494 0.006 RESID 50 (V): N 121.700 121.700 121.476 0.224 RESID 50 (V): HA 3.300 3.300 4.154 -0.854 RESID 50 (V): C 177.400 177.400 177.262 0.138 RESID 50 (V): CA 66.200 66.200 64.045 2.155 RESID 50 (V): CB 31.300 31.300 31.215 0.085 RESID 51 (G): N 115.800 115.800 116.890 -1.090 RESID 51 (G): C 174.200 174.200 174.200 0.000 RESID 51 (G): CA 44.600 44.600 44.611 -0.011 RESID 52 (A): N 123.000 123.000 126.133 -3.133 RESID 52 (A): HA 4.550 4.550 4.326 0.224 RESID 52 (A): C 177.300 177.300 175.198 2.102 RESID 52 (A): CA 52.800 52.800 52.298 0.502 RESID 52 (A): CB 23.100 23.100 20.230 2.870 RESID 53 (H): N 115.900 115.900 117.964 -2.064 RESID 53 (H): HA 6.020 6.020 5.191 0.829 RESID 53 (H): C 174.200 174.200 173.860 0.340 RESID 53 (H): CA 55.200 55.200 53.692 1.508 RESID 53 (H): CB 32.100 32.100 31.361 0.739 RESID 54 (F): N 115.800 115.800 121.454 -5.654 RESID 54 (F): HA 5.150 5.150 3.816 1.334 RESID 54 (F): C 172.600 172.600 173.538 -0.938 RESID 54 (F): CA 55.500 55.500 56.193 -0.693 RESID 54 (F): CB 41.700 41.700 38.302 3.398 RESID 55 (T): N 118.300 118.300 118.113 0.187 RESID 55 (T): HA 4.770 4.770 4.673 0.097 RESID 55 (T): C 171.800 171.800 173.270 -1.470 RESID 55 (T): CA 61.000 61.000 61.062 -0.062 RESID 55 (T): CB 70.200 70.200 71.314 -1.114 RESID 56 (G): N 110.500 110.500 111.603 -1.103 RESID 56 (G): C 171.100 171.100 172.255 -1.155 RESID 56 (G): CA 44.300 44.300 44.990 -0.690 RESID 57 (R): N 123.800 123.800 127.002 -3.202 RESID 57 (R): HA 4.660 4.660 4.393 0.267 RESID 57 (R): C 172.900 172.900 174.893 -1.993 RESID 57 (R): CA 55.300 55.300 55.465 -0.166 RESID 57 (R): CB 32.500 32.500 31.463 1.037 RESID 58 (N): N 127.200 127.200 124.369 2.831 RESID 58 (N): HA 5.060 5.060 4.785 0.275 RESID 58 (N): C 173.100 173.100 172.872 0.228 RESID 58 (N): CA 51.900 51.900 53.312 -1.412 RESID 58 (N): CB 38.800 38.800 41.770 -2.970 RESID 59 (V): N 121.400 121.400 124.858 -3.458 RESID 59 (V): HA 4.680 4.680 4.526 0.154 RESID 59 (V): C 175.100 175.100 173.828 1.272 RESID 59 (V): CA 62.400 62.400 60.464 1.936 RESID 59 (V): CB 35.800 35.800 35.033 0.767 RESID 60 (T): N 118.000 118.000 119.622 -1.622 RESID 60 (T): HA 5.000 5.000 5.048 -0.048 RESID 60 (T): CA 58.900 58.900 58.166 0.734 RESID 60 (T): CB 70.200 70.200 70.202 -0.002 RESID 61 (P): HA 4.280 4.280 4.464 -0.184 RESID 61 (P): C 177.700 177.700 176.681 1.019 RESID 61 (P): CA 65.500 65.500 64.458 1.042 RESID 61 (P): CB 31.800 31.800 32.082 -0.282 RESID 62 (E): N 111.700 111.700 116.979 -5.279 RESID 62 (E): HA 4.280 4.280 4.349 -0.069 RESID 62 (E): C 176.500 176.500 176.953 -0.453 RESID 62 (E): CA 57.600 57.600 56.880 0.719 RESID 62 (E): CB 31.000 31.000 30.619 0.381 RESID 63 (R): N 118.000 118.000 119.436 -1.436 RESID 63 (R): HA 4.690 4.690 4.721 -0.031 RESID 63 (R): C 174.000 174.000 174.475 -0.475 RESID 63 (R): CA 56.700 56.700 55.072 1.629 RESID 63 (R): CB 33.700 33.700 33.620 0.080 RESID 64 (T): N 120.700 120.700 113.560 7.140 RESID 64 (T): HA 5.780 5.780 5.032 0.749 RESID 64 (T): C 174.000 174.000 173.515 0.485 RESID 64 (T): CA 61.600 61.600 61.338 0.262 RESID 64 (T): CB 71.700 71.700 69.615 2.085 RESID 65 (W): N 128.000 128.000 128.087 -0.087 RESID 65 (W): HA 5.170 5.170 5.046 0.124 RESID 65 (W): C 172.800 172.800 173.433 -0.633 RESID 65 (W): CA 57.300 57.300 56.386 0.914 RESID 65 (W): CB 32.900 32.900 33.092 -0.192 RESID 66 (E): N 120.800 120.800 124.370 -3.570 RESID 66 (E): HA 5.590 5.590 4.712 0.878 RESID 66 (E): C 177.300 177.300 174.554 2.746 RESID 66 (E): CA 54.200 54.200 54.264 -0.064 RESID 66 (E): CB 32.700 32.700 32.504 0.196 RESID 67 (T): N 113.700 113.700 115.185 -1.485 RESID 67 (T): HA 4.750 4.750 4.545 0.205 RESID 67 (T): C 173.300 173.300 174.144 -0.844 RESID 67 (T): CA 59.500 59.500 60.588 -1.088 RESID 67 (T): CB 71.500 71.500 70.521 0.979 RESID 68 (R): N 125.300 125.300 126.083 -0.783 RESID 68 (R): HA 4.860 4.860 4.977 -0.117 RESID 68 (R): C 175.700 175.700 175.142 0.558 RESID 68 (R): CA 55.000 55.000 54.396 0.604 RESID 68 (R): CB 31.700 31.700 32.022 -0.322 RESID 69 (S): N 122.000 122.000 118.622 3.378 RESID 69 (S): HA 5.570 5.570 5.003 0.567 RESID 69 (S): C 172.200 172.200 172.617 -0.417 RESID 69 (S): CA 58.000 58.000 56.935 1.065 RESID 69 (S): CB 66.700 66.700 65.420 1.280 RESID 70 (E): N 121.900 121.900 125.278 -3.378 RESID 70 (E): HA 5.200 5.200 4.635 0.565 RESID 70 (E): C 176.000 176.000 176.675 -0.675 RESID 70 (E): CA 53.600 53.600 54.973 -1.373 RESID 70 (E): CB 34.700 34.700 30.770 3.930 RESID 71 (V): N 126.600 126.600 126.319 0.281 RESID 71 (V): HA 4.250 4.250 4.146 0.104 RESID 71 (V): C 177.600 177.600 176.644 0.956 RESID 71 (V): CA 64.800 64.800 62.619 2.181 RESID 71 (V): CB 32.200 32.200 29.871 2.329 RESID 72 (I): N 123.200 123.200 123.754 -0.554 RESID 72 (I): HA 4.730 4.730 4.340 0.390 RESID 72 (I): C 175.200 175.200 175.887 -0.687 RESID 72 (I): CA 62.000 62.000 62.731 -0.731 RESID 72 (I): CB 39.600 39.600 38.424 1.176 RESID 73 (V): N 121.700 121.700 121.927 -0.227 RESID 73 (V): HA 4.200 4.200 4.353 -0.153 RESID 73 (V): C 172.000 172.000 173.324 -1.324 RESID 73 (V): CA 62.100 62.100 61.513 0.587 RESID 73 (V): CB 34.700 34.700 34.796 -0.096 RESID 74 (A): N 131.100 131.100 131.838 -0.738 RESID 74 (A): HA 5.320 5.320 4.924 0.396 RESID 74 (A): C 174.900 174.900 176.698 -1.798 RESID 74 (A): CA 52.700 52.700 51.317 1.383 RESID 74 (A): CB 18.300 18.300 19.667 -1.367 RESID 75 (E): N 126.100 126.100 125.485 0.615 RESID 75 (E): HA 4.970 4.970 4.851 0.119 RESID 75 (E): CA 52.100 52.100 52.824 -0.724 RESID 75 (E): CB 31.300 31.300 30.927 0.373 RESID 76 (P): HA 2.620 2.620 4.536 -1.916 RESID 76 (P): CA 63.900 63.900 63.979 -0.079 RESID 76 (P): CB 31.900 31.900 31.706 0.194 RESID 77 (N): HA 3.760 3.760 4.332 -0.572 RESID 77 (N): C 172.700 172.700 174.709 -2.009 RESID 77 (N): CA 55.100 55.100 54.813 0.287 RESID 77 (N): CB 36.900 36.900 36.958 -0.058 RESID 78 (R): N 115.300 115.300 113.986 1.314 RESID 78 (R): HA 4.900 4.900 4.918 -0.018 RESID 78 (R): C 176.000 176.000 175.017 0.983 RESID 78 (R): CA 58.300 58.300 56.113 2.187 RESID 78 (R): CB 34.000 34.000 33.566 0.435 RESID 79 (C): N 117.700 117.700 118.813 -1.113 RESID 79 (C): HA 5.670 5.670 5.119 0.551 RESID 79 (C): C 172.200 172.200 172.395 -0.195 RESID 79 (C): CA 58.200 58.200 58.960 -0.760 RESID 79 (C): CB 29.500 29.500 29.424 0.076 RESID 80 (F): N 129.500 129.500 129.312 0.188 RESID 80 (F): HA 5.520 5.520 5.399 0.121 RESID 80 (F): C 173.400 173.400 174.143 -0.743 RESID 80 (F): CA 57.900 57.900 56.078 1.822 RESID 80 (F): CB 43.800 43.800 42.486 1.313 RESID 81 (G): N 114.500 114.500 115.083 -0.583 RESID 81 (G): C 171.900 171.900 171.991 -0.091 RESID 81 (G): CA 46.600 46.600 44.439 2.161 RESID 82 (W): N 121.700 121.700 123.308 -1.608 RESID 82 (W): HA 5.790 5.790 5.595 0.195 RESID 82 (W): C 171.500 171.500 174.118 -2.618 RESID 82 (W): CA 57.400 57.400 53.832 3.568 RESID 82 (W): CB 33.900 33.900 32.031 1.869 RESID 83 (S): N 113.600 113.600 114.173 -0.573 RESID 83 (S): HA 5.680 5.680 5.109 0.571 RESID 83 (S): C 174.500 174.500 174.251 0.249 RESID 83 (S): CA 54.800 54.800 56.867 -2.067 RESID 83 (S): CB 66.700 66.700 65.734 0.966 RESID 84 (V): N 125.400 125.400 128.379 -2.979 RESID 84 (V): HA 4.850 4.850 4.776 0.074 RESID 84 (V): C 176.500 176.500 176.309 0.191 RESID 84 (V): CA 61.400 61.400 62.557 -1.157 RESID 84 (V): CB 34.600 34.600 30.368 4.232 RESID 85 (T): N 120.300 120.300 121.325 -1.025 RESID 85 (T): HA 3.720 3.720 3.951 -0.231 RESID 85 (T): C 173.500 173.500 173.103 0.397 RESID 85 (T): CA 62.900 62.900 63.625 -0.725 RESID 85 (T): CB 66.600 66.600 68.859 -2.259 RESID 86 (D): N 119.000 119.000 122.785 -3.785 RESID 86 (D): HA 4.220 4.220 4.284 -0.064 RESID 86 (D): C 177.100 177.100 177.002 0.098 RESID 86 (D): CA 54.700 54.700 55.619 -0.919 RESID 86 (D): CB 39.700 39.700 39.414 0.285 RESID 87 (G): N 103.400 103.400 112.754 -9.354 RESID 87 (G): C 175.000 175.000 174.507 0.493 RESID 87 (G): CA 45.600 45.600 46.041 -0.441 RESID 88 (N): N 122.300 122.300 118.691 3.609 RESID 88 (N): HA 4.110 4.110 4.799 -0.689 RESID 88 (N): C 174.500 174.500 174.697 -0.197 RESID 88 (N): CA 55.600 55.600 54.452 1.148 RESID 88 (N): CB 38.200 38.200 40.111 -1.911 RESID 89 (V): N 115.700 115.700 119.189 -3.489 RESID 89 (V): HA 4.830 4.830 4.457 0.373 RESID 89 (V): C 174.700 174.700 175.024 -0.324 RESID 89 (V): CA 59.600 59.600 60.812 -1.212 RESID 89 (V): CB 37.000 37.000 32.623 4.377 RESID 90 (K): N 123.600 123.600 124.953 -1.353 RESID 90 (K): HA 5.010 5.010 4.797 0.213 RESID 90 (K): C 174.100 174.100 174.926 -0.826 RESID 90 (K): CA 54.900 54.900 55.091 -0.191 RESID 90 (K): CB 36.300 36.300 35.679 0.621 RESID 91 (W): N 124.600 124.600 123.570 1.030 RESID 91 (W): HA 5.100 5.100 4.973 0.127 RESID 91 (W): C 174.600 174.600 174.434 0.166 RESID 91 (W): CA 54.900 54.900 55.991 -1.091 RESID 91 (W): CB 30.800 30.800 30.797 0.003 RESID 92 (I): N 118.000 118.000 122.992 -4.992 RESID 92 (I): HA 4.560 4.560 4.347 0.213 RESID 92 (I): C 176.300 176.300 174.281 2.019 RESID 92 (I): CA 60.800 60.800 59.011 1.789 RESID 92 (I): CB 42.100 42.100 38.035 4.065 RESID 93 (Y): N 127.700 127.700 128.416 -0.716 RESID 93 (Y): HA 5.850 5.850 4.916 0.934 RESID 93 (Y): C 175.300 175.300 175.154 0.146 RESID 93 (Y): CA 57.100 57.100 56.688 0.412 RESID 93 (Y): CB 40.800 40.800 38.391 2.409 RESID 94 (S): N 117.900 117.900 119.037 -1.137 RESID 94 (S): HA 5.510 5.510 4.763 0.747 RESID 94 (S): C 172.700 172.700 173.575 -0.875 RESID 94 (S): CA 57.300 57.300 58.001 -0.701 RESID 94 (S): CB 65.600 65.600 63.668 1.932 RESID 95 (M): N 119.600 119.600 128.267 -8.667 RESID 95 (M): HA 5.840 5.840 5.033 0.807 RESID 95 (M): C 173.800 173.800 174.455 -0.655 RESID 95 (M): CA 54.200 54.200 54.906 -0.706 RESID 95 (M): CB 37.400 37.400 35.031 2.369 RESID 96 (E): N 119.100 119.100 123.981 -4.881 RESID 96 (E): HA 4.970 4.970 4.887 0.083 RESID 96 (E): CA 52.900 52.900 53.076 -0.176 RESID 96 (E): CB 33.000 33.000 31.364 1.636 RESID 97 (P): HA 4.820 4.820 4.600 0.220 RESID 97 (P): C 176.300 176.300 176.423 -0.123 RESID 97 (P): CA 63.100 63.100 62.691 0.409 RESID 97 (P): CB 32.700 32.700 31.601 1.099 RESID 98 (L): N 122.900 122.900 125.737 -2.837 RESID 98 (L): HA 4.530 4.530 4.509 0.021 RESID 98 (L): C 176.200 176.200 178.943 -2.743 RESID 98 (L): CA 54.200 54.200 54.074 0.126 RESID 98 (L): CB 44.100 44.100 42.452 1.648 RESID 99 (E): N 124.700 124.700 120.156 4.544 RESID 99 (E): HA 3.860 3.860 4.239 -0.379 RESID 99 (E): C 176.900 176.900 176.224 0.676 RESID 99 (E): CA 59.500 59.500 58.118 1.382 RESID 99 (E): CB 28.000 28.000 29.669 -1.669 RESID 100 (E): N 118.200 118.200 115.957 2.243 RESID 100 (E): HA 4.430 4.430 4.533 -0.103 RESID 100 (E): C 176.200 176.200 175.176 1.024 RESID 100 (E): CA 56.400 56.400 55.522 0.879 RESID 100 (E): CB 29.900 29.900 30.256 -0.356 RESID 101 (G): N 110.100 110.100 108.173 1.927 RESID 101 (G): C 174.100 174.100 172.623 1.477 RESID 101 (G): CA 45.000 45.000 45.400 -0.400 RESID 102 (T): N 120.200 120.200 116.844 3.356 RESID 102 (T): HA 4.850 4.850 5.049 -0.199 RESID 102 (T): C 172.700 172.700 173.684 -0.984 RESID 102 (T): CA 63.700 63.700 62.222 1.478 RESID 102 (T): CB 73.600 73.600 72.310 1.290 RESID 103 (V): N 125.600 125.600 127.638 -2.038 RESID 103 (V): HA 4.910 4.910 4.544 0.366 RESID 103 (V): C 175.000 175.000 174.831 0.169 RESID 103 (V): CA 61.300 61.300 61.890 -0.590 RESID 103 (V): CB 32.700 32.700 32.131 0.569 RESID 104 (L): N 133.900 133.900 130.780 3.120 RESID 104 (L): HA 5.140 5.140 5.274 -0.134 RESID 104 (L): C 173.800 173.800 175.405 -1.605 RESID 104 (L): CA 53.300 53.300 53.295 0.005 RESID 104 (L): CB 46.100 46.100 43.887 2.213 RESID 105 (T): N 124.400 124.400 123.585 0.815 RESID 105 (T): HA 5.210 5.210 4.830 0.380 RESID 105 (T): C 173.500 173.500 172.897 0.603 RESID 105 (T): CA 61.500 61.500 61.837 -0.338 RESID 105 (T): CB 71.100 71.100 70.180 0.920 RESID 106 (E): N 126.900 126.900 127.839 -0.939 RESID 106 (E): HA 5.360 5.360 4.863 0.497 RESID 106 (E): C 173.400 173.400 175.292 -1.892 RESID 106 (E): CA 54.400 54.400 54.186 0.214 RESID 106 (E): CB 32.000 32.000 32.087 -0.086 RESID 107 (S): N 120.800 120.800 121.012 -0.212 RESID 107 (S): HA 5.470 5.470 4.838 0.632 RESID 107 (S): C 171.600 171.600 173.022 -1.422 RESID 107 (S): CA 56.000 56.000 57.537 -1.537 RESID 107 (S): CB 66.700 66.700 64.310 2.390 RESID 108 (W): N 124.600 124.600 129.184 -4.584 RESID 108 (W): HA 4.680 4.680 4.871 -0.191 RESID 108 (W): C 175.000 175.000 174.589 0.411 RESID 108 (W): CA 55.900 55.900 55.618 0.282 RESID 108 (W): CB 33.600 33.600 30.623 2.977 RESID 109 (E): N 127.200 127.200 128.503 -1.303 RESID 109 (E): HA 4.500 4.500 4.197 0.303 RESID 109 (E): C 172.300 172.300 174.429 -2.129 RESID 109 (E): CA 54.100 54.100 54.769 -0.669 RESID 109 (E): CB 32.900 32.900 30.986 1.914 RESID 110 (F): N 129.400 129.400 128.063 1.337 RESID 110 (F): HA 4.690 4.690 4.730 -0.040 RESID 110 (F): C 177.100 177.100 174.255 2.845 RESID 110 (F): CA 54.000 54.000 56.269 -2.269 RESID 110 (F): CB 38.500 38.500 40.206 -1.706 RESID 111 (T): N 117.800 117.800 119.099 -1.299 RESID 111 (T): HA 4.510 4.510 4.657 -0.147 RESID 111 (T): CA 61.800 61.800 58.635 3.165 RESID 111 (T): CB 66.100 66.100 69.189 -3.089 RESID 113 (K): HA 3.990 3.990 3.990 0.000 RESID 113 (K): C 179.200 179.200 179.016 0.184 RESID 114 (G): N 110.100 110.100 105.886 4.214 RESID 114 (G): CA 47.100 47.100 46.186 0.914 RESID 115 (Q): N 121.100 121.100 121.624 -0.524 RESID 115 (Q): HA 4.010 4.010 4.609 -0.599 RESID 115 (Q): C 178.000 178.000 178.384 -0.384 RESID 115 (Q): CA 59.900 59.900 58.955 0.945 RESID 115 (Q): CB 29.400 29.400 28.613 0.787 RESID 116 (R): HA 4.140 4.140 4.247 -0.107 RESID 116 (R): C 177.900 177.900 178.874 -0.974 RESID 116 (R): CA 59.500 59.500 59.292 0.208 RESID 116 (R): CB 30.000 30.000 29.806 0.194 RESID 117 (F): N 120.800 120.800 120.175 0.625 RESID 117 (F): HA 4.470 4.470 4.192 0.278 RESID 117 (F): C 178.100 178.100 175.781 2.319 RESID 117 (F): CA 61.200 61.200 60.950 0.250 RESID 117 (F): CB 39.000 39.000 38.914 0.086 RESID 118 (F): N 119.600 119.600 115.744 3.856 RESID 118 (F): HA 4.230 4.230 4.453 -0.223 RESID 118 (F): C 178.500 178.500 177.406 1.094 RESID 118 (F): CA 62.300 62.300 61.421 0.879 RESID 118 (F): CB 39.200 39.200 38.759 0.441 RESID 119 (H): N 120.900 120.900 121.057 -0.157 RESID 119 (H): HA 4.620 4.620 4.355 0.265 RESID 119 (H): C 178.500 178.500 176.592 1.908 RESID 119 (H): CA 59.900 59.900 59.946 -0.046 RESID 119 (H): CB 29.700 29.700 30.276 -0.575 RESID 120 (D): N 120.400 120.400 117.771 2.629 RESID 120 (D): HA 4.330 4.330 4.425 -0.095 RESID 120 (D): C 177.500 177.500 177.244 0.256 RESID 120 (D): CA 57.200 57.200 55.887 1.313 RESID 120 (D): CB 40.500 40.500 40.934 -0.434 RESID 121 (K): N 118.100 118.100 117.955 0.145 RESID 121 (K): HA 3.810 3.810 3.931 -0.121 RESID 121 (K): C 178.200 178.200 177.268 0.932 RESID 121 (K): CA 58.100 58.100 58.395 -0.295 RESID 121 (K): CB 33.200 33.200 32.884 0.316 RESID 122 (F): N 112.800 112.800 114.404 -1.604 RESID 122 (F): HA 4.680 4.680 4.649 0.031 RESID 122 (F): C 177.600 177.600 176.793 0.807 RESID 122 (F): CA 58.100 58.100 58.897 -0.797 RESID 122 (F): CB 40.000 40.000 40.670 -0.670 RESID 123 (G): N 112.200 112.200 108.745 3.455 RESID 123 (G): CA 47.300 47.300 46.830 0.470 RESID 124 (D): HA 4.580 4.580 4.443 0.137 RESID 124 (D): C 177.700 177.700 178.280 -0.580 RESID 124 (D): CA 56.800 56.800 56.820 -0.020 RESID 124 (D): CB 40.100 40.100 40.764 -0.664 RESID 125 (K): N 118.400 118.400 119.022 -0.622 RESID 125 (K): HA 4.670 4.670 4.224 0.446 RESID 125 (K): C 177.100 177.100 176.968 0.132 RESID 125 (K): CA 56.000 56.000 58.177 -2.177 RESID 125 (K): CB 32.300 32.300 32.440 -0.140 RESID 126 (S): N 116.600 116.600 113.802 2.798 RESID 126 (S): HA 3.830 3.830 4.422 -0.592 RESID 126 (S): C 175.700 175.700 175.921 -0.221 RESID 126 (S): CA 62.700 62.700 59.921 2.779 RESID 126 (S): CB 63.000 63.000 63.017 -0.017 RESID 127 (I): N 122.300 122.300 123.589 -1.289 RESID 127 (I): HA 3.810 3.810 3.596 0.214 RESID 127 (I): C 178.500 178.500 177.394 1.106 RESID 127 (I): CA 65.000 65.000 65.935 -0.935 RESID 127 (I): CB 36.800 36.800 37.635 -0.835 RESID 128 (E): N 120.500 120.500 119.539 0.961 RESID 128 (E): HA 4.100 4.100 3.900 0.200 RESID 128 (E): C 179.400 179.400 178.653 0.747 RESID 128 (E): CA 59.300 59.300 59.695 -0.395 RESID 128 (E): CB 29.700 29.700 29.242 0.458 RESID 129 (E): N 118.800 118.800 117.709 1.091 RESID 129 (E): HA 3.910 3.910 3.996 -0.086 RESID 129 (E): C 179.900 179.900 178.955 0.945 RESID 129 (E): CA 59.000 59.000 58.934 0.066 RESID 129 (E): CB 29.200 29.200 28.980 0.220 RESID 130 (I): N 122.700 122.700 116.207 6.493 RESID 130 (I): HA 3.480 3.480 3.673 -0.193 RESID 130 (I): C 177.600 177.600 177.862 -0.262 RESID 130 (I): CA 66.400 66.400 63.860 2.540 RESID 130 (I): CB 38.300 38.300 37.450 0.850 RESID 131 (E): N 120.100 120.100 120.859 -0.759 RESID 131 (E): HA 4.390 4.390 3.973 0.417 RESID 131 (E): C 178.800 178.800 178.578 0.222 RESID 131 (E): CA 58.600 58.600 59.358 -0.759 RESID 131 (E): CB 28.900 28.900 29.063 -0.163 RESID 132 (K): N 118.300 118.300 120.338 -2.038 RESID 132 (K): HA 3.960 3.960 3.932 0.028 RESID 132 (K): C 180.400 180.400 178.807 1.593 RESID 132 (K): CA 60.300 60.300 59.632 0.668 RESID 132 (K): CB 32.700 32.700 32.494 0.206 RESID 133 (R): N 118.400 118.400 116.777 1.623 RESID 133 (R): HA 4.060 4.060 3.968 0.092 RESID 133 (R): C 178.600 178.600 178.613 -0.013 RESID 133 (R): CA 58.000 58.000 58.656 -0.655 RESID 133 (R): CB 29.400 29.400 29.556 -0.157 RESID 134 (R): N 122.500 122.500 120.968 1.532 RESID 134 (R): HA 3.610 3.610 4.238 -0.628 RESID 134 (R): C 177.600 177.600 178.498 -0.898 RESID 134 (R): CA 59.400 59.400 59.226 0.174 RESID 134 (R): CB 31.000 31.000 30.251 0.749 RESID 135 (L): N 118.200 118.200 118.758 -0.558 RESID 135 (L): HA 3.810 3.810 3.975 -0.165 RESID 135 (L): C 179.700 179.700 178.473 1.227 RESID 135 (L): CA 57.700 57.700 57.370 0.331 RESID 135 (L): CB 41.400 41.400 41.712 -0.312 RESID 136 (A): N 120.400 120.400 120.440 -0.040 RESID 136 (A): HA 4.030 4.030 3.957 0.073 RESID 136 (A): C 180.500 180.500 178.481 2.019 RESID 136 (A): CA 54.700 54.700 54.802 -0.102 RESID 136 (A): CB 18.100 18.100 17.994 0.106 RESID 137 (A): N 123.200 123.200 119.871 3.329 RESID 137 (A): HA 3.900 3.900 3.843 0.057 RESID 137 (A): C 178.700 178.700 179.239 -0.539 RESID 137 (A): CA 55.300 55.300 54.053 1.247 RESID 137 (A): CB 15.800 15.800 18.266 -2.466 RESID 138 (I): N 115.400 115.400 117.751 -2.351 RESID 138 (I): HA 2.830 2.830 2.204 0.626 RESID 138 (I): C 177.800 177.800 177.383 0.417 RESID 138 (I): CA 64.200 64.200 63.970 0.230 RESID 138 (I): CB 37.400 37.400 37.559 -0.159 RESID 139 (T): N 109.500 109.500 114.068 -4.568 RESID 139 (T): HA 4.150 4.150 4.302 -0.152 RESID 139 (T): C 177.300 177.300 176.486 0.814 RESID 139 (T): CA 64.000 64.000 65.509 -1.509 RESID 139 (T): CB 69.600 69.600 69.233 0.367 RESID 140 (G): N 110.800 110.800 110.649 0.151 RESID 140 (G): C 176.700 176.700 175.567 1.133 RESID 140 (G): CA 46.800 46.800 46.745 0.056 RESID 141 (I): N 122.700 122.700 122.100 0.600 RESID 141 (I): HA 4.160 4.160 3.944 0.216 RESID 141 (I): CA 68.300 68.300 67.361 0.939 RESID 141 (I): CB 36.300 36.300 35.994 0.306 RESID 142 (P): HA 4.350 4.350 4.492 -0.142 RESID 142 (P): C 179.300 179.300 179.085 0.215 RESID 142 (P): CA 66.700 66.700 65.763 0.938 RESID 142 (P): CB 31.200 31.200 31.084 0.116 RESID 143 (E): N 113.900 113.900 118.772 -4.872 RESID 143 (E): HA 4.170 4.170 4.006 0.164 RESID 143 (E): C 179.600 179.600 178.817 0.783 RESID 143 (E): CA 59.300 59.300 59.800 -0.500 RESID 143 (E): CB 30.000 30.000 29.192 0.808 RESID 144 (T): N 119.900 119.900 117.239 2.661 RESID 144 (T): HA 4.290 4.290 4.064 0.226 RESID 144 (T): C 175.800 175.800 177.020 -1.220 RESID 144 (T): CA 67.000 67.000 66.445 0.555 RESID 144 (T): CB 69.500 69.500 68.778 0.722 RESID 145 (L): N 120.300 120.300 121.654 -1.354 RESID 145 (L): HA 3.910 3.910 4.061 -0.151 RESID 145 (L): C 178.700 178.700 178.920 -0.220 RESID 145 (L): CA 58.600 58.600 57.966 0.634 RESID 145 (L): CB 40.500 40.500 40.708 -0.208 RESID 146 (V): N 117.600 117.600 118.729 -1.129 RESID 146 (V): HA 3.680 3.680 3.712 -0.032 RESID 146 (V): C 177.700 177.700 178.179 -0.479 RESID 146 (V): CA 66.100 66.100 66.180 -0.080 RESID 146 (V): CB 32.000 32.000 31.459 0.541 RESID 147 (A): N 123.600 123.600 123.223 0.377 RESID 147 (A): HA 4.230 4.230 4.067 0.163 RESID 147 (A): C 180.400 180.400 179.584 0.816 RESID 147 (A): CA 55.600 55.600 55.357 0.243 RESID 147 (A): CB 18.800 18.800 18.103 0.697 RESID 148 (I): N 119.600 119.600 119.247 0.353 RESID 148 (I): HA 3.310 3.310 3.583 -0.273 RESID 148 (I): C 177.100 177.100 177.972 -0.872 RESID 148 (I): CA 66.300 66.300 65.545 0.755 RESID 148 (I): CB 38.200 38.200 37.785 0.415 RESID 149 (Q): N 119.200 119.200 119.152 0.048 RESID 149 (Q): HA 3.670 3.670 3.840 -0.170 RESID 149 (Q): C 178.000 178.000 178.130 -0.130 RESID 149 (Q): CA 60.100 60.100 59.392 0.708 RESID 149 (Q): CB 29.600 29.600 28.785 0.815 RESID 150 (R): N 120.500 120.500 119.631 0.869 RESID 150 (R): HA 4.050 4.050 4.110 -0.060 RESID 150 (R): C 179.000 179.000 178.759 0.241 RESID 150 (R): CA 59.300 59.300 58.471 0.829 RESID 150 (R): CB 30.000 30.000 29.658 0.342 RESID 151 (I): N 119.100 119.100 120.115 -1.015 RESID 151 (I): HA 3.650 3.650 3.814 -0.164 RESID 151 (I): C 178.500 178.500 177.692 0.808 RESID 151 (I): CA 65.300 65.300 63.772 1.528 RESID 151 (I): CB 39.000 39.000 37.844 1.156 RESID 152 (L): N 117.100 117.100 119.967 -2.867 RESID 152 (L): HA 4.080 4.080 3.890 0.190 RESID 152 (L): C 178.700 178.700 179.127 -0.427 RESID 152 (L): CA 57.000 57.000 58.057 -1.057 RESID 152 (L): CB 42.900 42.900 41.425 1.474 RESID 153 (E): N 117.800 117.800 119.229 -1.429 RESID 153 (E): HA 4.170 4.170 3.953 0.217 RESID 153 (E): C 178.300 178.300 179.356 -1.056 RESID 153 (E): CA 58.700 58.700 59.472 -0.772 RESID 153 (E): CB 29.300 29.300 29.562 -0.262 RESID 154 (V): N 119.500 119.500 118.927 0.573 RESID 154 (V): HA 4.000 4.000 3.830 0.170 RESID 154 (V): C 177.500 177.500 177.140 0.360 RESID 154 (V): CA 64.700 64.700 66.206 -1.506 RESID 154 (V): CB 32.200 32.200 31.992 0.208 RESID 155 (E): N 121.300 121.300 119.057 2.243 RESID 155 (E): HA 4.180 4.180 4.125 0.055 RESID 155 (E): C 177.600 177.600 178.122 -0.522 RESID 155 (E): CA 58.000 58.000 58.333 -0.333 RESID 155 (E): CB 29.700 29.700 30.084 -0.384 RESID 156 (L): N 120.800 120.800 117.208 3.592 RESID 156 (L): HA 4.230 4.230 4.105 0.125 RESID 156 (L): C 178.000 178.000 178.230 -0.230 RESID 156 (L): CA 56.200 56.200 57.328 -1.128 RESID 156 (L): CB 42.300 42.300 42.836 -0.536 RESID 157 (E): N 119.700 119.700 113.575 6.125 RESID 157 (E): HA 4.130 4.130 4.447 -0.317 RESID 157 (E): C 177.000 177.000 177.533 -0.533 RESID 157 (E): CA 57.400 57.400 56.283 1.117 RESID 157 (E): CB 29.800 29.800 31.166 -1.366 RESID 158 (H): N 117.700 117.700 118.556 -0.856 RESID 158 (H): HA 4.630 4.630 4.123 0.507 RESID 158 (H): C 173.900 173.900 173.766 0.134 RESID 158 (H): CA 56.000 56.000 58.464 -2.464 RESID 158 (H): CB 30.000 30.000 28.376 1.624 RESID 159 (H): N 125.200 125.200 118.142 7.058 RESID 159 (H): HA 4.440 4.440 4.406 0.034 RESID 159 (H): CA 57.300 57.300 55.773 1.527 RESID 159 (H): CB 28.800 28.800 30.354 -1.554 N HA C CA CB H RESID 3 (K): ----- -0.002 0.630 -0.315 -0.079 ----- RESID 4 (S): 2.886 -0.391 0.588 1.405 -0.509 ----- RESID 5 (L): -5.623 0.189 0.053 0.006 3.965 ----- RESID 6 (T): -2.000 0.284 0.793 -0.215 1.415 ----- RESID 7 (F): -4.729 -0.182 -1.094 1.892 0.390 ----- RESID 8 (E): 0.470 0.694 -1.571 0.241 0.532 ----- RESID 9 (D): -2.343 0.066 -0.637 -0.531 1.222 ----- RESID 10 (S): -4.195 0.328 -0.780 0.660 1.813 ----- RESID 11 (I): 0.399 0.100 -2.411 0.539 1.048 ----- RESID 12 (N): -0.526 0.430 0.150 -0.204 0.229 ----- RESID 13 (I): -1.316 0.124 -0.296 0.107 1.391 ----- RESID 14 (A): 7.941 0.275 -1.333 -1.272 -2.700 ----- RESID 15 (A): 0.525 0.084 ----- 0.994 1.298 ----- RESID 16 (P): ----- 0.186 1.628 -0.453 0.263 ----- RESID 17 (I): 3.970 0.185 -1.055 1.244 0.443 ----- RESID 18 (N): -0.116 0.307 0.950 -0.573 -0.057 ----- RESID 19 (Q): 0.981 0.028 0.544 -0.110 -0.266 ----- RESID 20 (V): 0.628 -0.281 -0.549 0.094 -0.221 ----- RESID 21 (Y): -2.902 -0.604 0.537 1.021 0.021 ----- RESID 22 (A): 0.227 -0.288 -0.381 0.245 0.013 ----- RESID 23 (L): -1.896 0.037 -1.451 0.936 0.062 ----- RESID 24 (V): 14.875 -0.603 -1.613 -0.216 -1.123 ----- RESID 25 (S): -7.845 -1.684 ----- -0.369 1.383 ----- RESID 26 (D): ----- 0.182 0.609 -2.428 -3.136 ----- RESID 27 (I): 1.613 -0.806 4.004 0.083 -2.340 ----- RESID 28 (T): -3.092 0.162 2.099 1.600 -0.468 ----- RESID 29 (R): -3.181 -0.066 ----- 0.775 -2.587 ----- RESID 30 (T): ----- 1.726 0.297 2.887 1.002 ----- RESID 31 (G): -7.104 ----- 0.471 0.836 ----- ----- RESID 32 (E): -1.712 -0.126 0.439 1.039 0.343 ----- RESID 33 (W): -3.296 -0.037 0.183 0.908 1.613 ----- RESID 34 (S): 2.818 0.689 ----- -3.606 -0.018 ----- RESID 35 (P): ----- -0.205 -0.313 0.240 0.054 ----- RESID 36 (V): 1.756 -0.122 -1.519 -0.078 0.694 ----- RESID 37 (C): 2.119 -0.037 -1.137 -0.783 -3.186 ----- RESID 38 (E): 5.690 -0.129 0.444 -0.176 0.674 ----- RESID 39 (K): -1.737 -0.233 -0.839 -0.128 1.117 ----- RESID 40 (C): 1.485 0.122 -0.907 -0.639 -0.591 ----- RESID 41 (W): 0.095 -0.268 0.756 0.582 1.222 ----- RESID 42 (W): 1.414 0.051 1.869 1.333 -1.829 ----- RESID 43 (D): 1.622 0.221 -0.843 -0.772 -0.209 ----- RESID 44 (E): 2.210 -0.001 -1.086 -0.866 1.163 ----- RESID 45 (D): -1.973 -0.138 -1.108 -0.392 -1.405 ----- RESID 46 (E): 0.314 -0.081 -1.796 -0.074 -1.363 ----- RESID 47 (G): -2.010 ----- ----- -1.352 ----- ----- RESID 48 (P): ----- 0.050 -2.731 0.302 -1.781 ----- RESID 49 (V): 4.098 0.027 0.340 0.607 0.006 ----- RESID 50 (V): 0.224 -0.854 0.138 2.155 0.085 ----- RESID 51 (G): -1.090 ----- 0.000 -0.011 ----- ----- RESID 52 (A): -3.133 0.224 2.102 0.502 2.870 ----- RESID 53 (H): -2.064 0.829 0.340 1.508 0.739 ----- RESID 54 (F): -5.654 1.334 -0.938 -0.693 3.398 ----- RESID 55 (T): 0.187 0.097 -1.470 -0.062 -1.114 ----- RESID 56 (G): -1.103 ----- -1.155 -0.690 ----- ----- RESID 57 (R): -3.202 0.267 -1.993 -0.166 1.037 ----- RESID 58 (N): 2.831 0.275 0.228 -1.412 -2.970 ----- RESID 59 (V): -3.458 0.154 1.272 1.936 0.767 ----- RESID 60 (T): -1.622 -0.048 ----- 0.734 -0.002 ----- RESID 61 (P): ----- -0.184 1.019 1.042 -0.282 ----- RESID 62 (E): -5.279 -0.069 -0.453 0.719 0.381 ----- RESID 63 (R): -1.436 -0.031 -0.475 1.629 0.080 ----- RESID 64 (T): 7.140 0.749 0.485 0.262 2.085 ----- RESID 65 (W): -0.087 0.124 -0.633 0.914 -0.192 ----- RESID 66 (E): -3.570 0.878 2.746 -0.064 0.196 ----- RESID 67 (T): -1.485 0.205 -0.844 -1.088 0.979 ----- RESID 68 (R): -0.783 -0.117 0.558 0.604 -0.322 ----- RESID 69 (S): 3.378 0.567 -0.417 1.065 1.280 ----- RESID 70 (E): -3.378 0.565 -0.675 -1.373 3.930 ----- RESID 71 (V): 0.281 0.104 0.956 2.181 2.329 ----- RESID 72 (I): -0.554 0.390 -0.687 -0.731 1.176 ----- RESID 73 (V): -0.227 -0.153 -1.324 0.587 -0.096 ----- RESID 74 (A): -0.738 0.396 -1.798 1.383 -1.367 ----- RESID 75 (E): 0.615 0.119 ----- -0.724 0.373 ----- RESID 76 (P): ----- -1.916 ----- -0.079 0.194 ----- RESID 77 (N): ----- -0.572 -2.009 0.287 -0.058 ----- RESID 78 (R): 1.314 -0.018 0.983 2.187 0.435 ----- RESID 79 (C): -1.113 0.551 -0.195 -0.760 0.076 ----- RESID 80 (F): 0.188 0.121 -0.743 1.822 1.313 ----- RESID 81 (G): -0.583 ----- -0.091 2.161 ----- ----- RESID 82 (W): -1.608 0.195 -2.618 3.568 1.869 ----- RESID 83 (S): -0.573 0.571 0.249 -2.067 0.966 ----- RESID 84 (V): -2.979 0.074 0.191 -1.157 4.232 ----- RESID 85 (T): -1.025 -0.231 0.397 -0.725 -2.259 ----- RESID 86 (D): -3.785 -0.064 0.098 -0.919 0.285 ----- RESID 87 (G): -9.354 ----- 0.493 -0.441 ----- ----- RESID 88 (N): 3.609 -0.689 -0.197 1.148 -1.911 ----- RESID 89 (V): -3.489 0.373 -0.324 -1.212 4.377 ----- RESID 90 (K): -1.353 0.213 -0.826 -0.191 0.621 ----- RESID 91 (W): 1.030 0.127 0.166 -1.091 0.003 ----- RESID 92 (I): -4.992 0.213 2.019 1.789 4.065 ----- RESID 93 (Y): -0.716 0.934 0.146 0.412 2.409 ----- RESID 94 (S): -1.137 0.747 -0.875 -0.701 1.932 ----- RESID 95 (M): -8.667 0.807 -0.655 -0.706 2.369 ----- RESID 96 (E): -4.881 0.083 ----- -0.176 1.636 ----- RESID 97 (P): ----- 0.220 -0.123 0.409 1.099 ----- RESID 98 (L): -2.837 0.021 -2.743 0.126 1.648 ----- RESID 99 (E): 4.544 -0.379 0.676 1.382 -1.669 ----- RESID 100 (E): 2.243 -0.103 1.024 0.879 -0.356 ----- RESID 101 (G): 1.927 ----- 1.477 -0.400 ----- ----- RESID 102 (T): 3.356 -0.199 -0.984 1.478 1.290 ----- RESID 103 (V): -2.038 0.366 0.169 -0.590 0.569 ----- RESID 104 (L): 3.120 -0.134 -1.605 0.005 2.213 ----- RESID 105 (T): 0.815 0.380 0.603 -0.338 0.920 ----- RESID 106 (E): -0.939 0.497 -1.892 0.214 -0.086 ----- RESID 107 (S): -0.212 0.632 -1.422 -1.537 2.390 ----- RESID 108 (W): -4.584 -0.191 0.411 0.282 2.977 ----- RESID 109 (E): -1.303 0.303 -2.129 -0.669 1.914 ----- RESID 110 (F): 1.337 -0.040 2.845 -2.269 -1.706 ----- RESID 111 (T): -1.299 -0.147 ----- 3.165 -3.089 ----- RESID 113 (K): ----- 0.000 0.184 ----- ----- ----- RESID 114 (G): 4.214 ----- ----- 0.914 ----- ----- RESID 115 (Q): -0.524 -0.599 -0.384 0.945 0.787 ----- RESID 116 (R): ----- -0.107 -0.974 0.208 0.194 ----- RESID 117 (F): 0.625 0.278 2.319 0.250 0.086 ----- RESID 118 (F): 3.856 -0.223 1.094 0.879 0.441 ----- RESID 119 (H): -0.157 0.265 1.908 -0.046 -0.575 ----- RESID 120 (D): 2.629 -0.095 0.256 1.313 -0.434 ----- RESID 121 (K): 0.145 -0.121 0.932 -0.295 0.316 ----- RESID 122 (F): -1.604 0.031 0.807 -0.797 -0.670 ----- RESID 123 (G): 3.455 ----- ----- 0.470 ----- ----- RESID 124 (D): ----- 0.137 -0.580 -0.020 -0.664 ----- RESID 125 (K): -0.622 0.446 0.132 -2.177 -0.140 ----- RESID 126 (S): 2.798 -0.592 -0.221 2.779 -0.017 ----- RESID 127 (I): -1.289 0.214 1.106 -0.935 -0.835 ----- RESID 128 (E): 0.961 0.200 0.747 -0.395 0.458 ----- RESID 129 (E): 1.091 -0.086 0.945 0.066 0.220 ----- RESID 130 (I): 6.493 -0.193 -0.262 2.540 0.850 ----- RESID 131 (E): -0.759 0.417 0.222 -0.759 -0.163 ----- RESID 132 (K): -2.038 0.028 1.593 0.668 0.206 ----- RESID 133 (R): 1.623 0.092 -0.013 -0.655 -0.157 ----- RESID 134 (R): 1.532 -0.628 -0.898 0.174 0.749 ----- RESID 135 (L): -0.558 -0.165 1.227 0.331 -0.312 ----- RESID 136 (A): -0.040 0.073 2.019 -0.102 0.106 ----- RESID 137 (A): 3.329 0.057 -0.539 1.247 -2.466 ----- RESID 138 (I): -2.351 0.626 0.417 0.230 -0.159 ----- RESID 139 (T): -4.568 -0.152 0.814 -1.509 0.367 ----- RESID 140 (G): 0.151 ----- 1.133 0.056 ----- ----- RESID 141 (I): 0.600 0.216 ----- 0.939 0.306 ----- RESID 142 (P): ----- -0.142 0.215 0.938 0.116 ----- RESID 143 (E): -4.872 0.164 0.783 -0.500 0.808 ----- RESID 144 (T): 2.661 0.226 -1.220 0.555 0.722 ----- RESID 145 (L): -1.354 -0.151 -0.220 0.634 -0.208 ----- RESID 146 (V): -1.129 -0.032 -0.479 -0.080 0.541 ----- RESID 147 (A): 0.377 0.163 0.816 0.243 0.697 ----- RESID 148 (I): 0.353 -0.273 -0.872 0.755 0.415 ----- RESID 149 (Q): 0.048 -0.170 -0.130 0.708 0.815 ----- RESID 150 (R): 0.869 -0.060 0.241 0.829 0.342 ----- RESID 151 (I): -1.015 -0.164 0.808 1.528 1.156 ----- RESID 152 (L): -2.867 0.190 -0.427 -1.057 1.474 ----- RESID 153 (E): -1.429 0.217 -1.056 -0.772 -0.262 ----- RESID 154 (V): 0.573 0.170 0.360 -1.506 0.208 ----- RESID 155 (E): 2.243 0.055 -0.522 -0.333 -0.384 ----- RESID 156 (L): 3.592 0.125 -0.230 -1.128 -0.536 ----- RESID 157 (E): 6.125 -0.317 -0.533 1.117 -1.366 ----- RESID 158 (H): -0.856 0.507 0.134 -2.464 1.624 ----- RESID 159 (H): 7.058 0.034 ----- 1.527 -1.554 ----- DATA CS_STAT_INFO N RMS: 3.266 ppm Count: 142 Average Difference: 0.213 +/- 3.271 ppm DATA CS_STAT_INFO HA RMS: 0.451 ppm Count: 157 Average Difference: -0.070 +/- 0.446 ppm DATA CS_STAT_INFO C RMS: 1.150 ppm Count: 142 Average Difference: 0.049 +/- 1.153 ppm DATA CS_STAT_INFO CA RMS: 1.147 ppm Count: 156 Average Difference: -0.171 +/- 1.138 ppm DATA CS_STAT_INFO CB RMS: 1.464 ppm Count: 146 Average Difference: -0.340 +/- 1.429 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.400 4.400 4.629 -0.229 RESID 2 (P): CA 62.400 62.400 62.867 -0.467 RESID 2 (P): CB 32.800 32.800 31.051 1.749 RESID 3 (K): HA 4.480 4.480 4.195 0.285 RESID 3 (K): C 176.600 176.600 176.407 0.193 RESID 3 (K): CA 55.900 55.900 57.564 -1.664 RESID 3 (K): CB 34.200 34.200 33.597 0.603 RESID 4 (S): N 117.800 117.800 112.766 5.034 RESID 4 (S): HA 4.220 4.220 4.439 -0.219 RESID 4 (S): C 174.100 174.100 172.838 1.262 RESID 4 (S): CA 59.700 59.700 57.962 1.738 RESID 4 (S): CB 63.700 63.700 63.665 0.035 RESID 5 (L): N 124.700 124.700 128.746 -4.046 RESID 5 (L): HA 4.800 4.800 4.571 0.229 RESID 5 (L): C 175.500 175.500 174.749 0.751 RESID 5 (L): CA 54.000 54.000 54.100 -0.100 RESID 5 (L): CB 43.200 43.200 39.343 3.857 RESID 6 (T): N 111.200 111.200 117.457 -6.257 RESID 6 (T): HA 5.620 5.620 4.303 1.317 RESID 6 (T): C 174.500 174.500 172.862 1.638 RESID 6 (T): CA 59.700 59.700 61.007 -1.307 RESID 6 (T): CB 73.000 73.000 70.837 2.163 RESID 7 (F): N 120.700 120.700 126.798 -6.098 RESID 7 (F): HA 4.750 4.750 4.901 -0.151 RESID 7 (F): C 172.100 172.100 173.019 -0.919 RESID 7 (F): CA 59.300 59.300 57.870 1.430 RESID 7 (F): CB 43.500 43.500 42.953 0.547 RESID 8 (E): N 122.100 122.100 122.602 -0.502 RESID 8 (E): HA 5.380 5.380 4.913 0.467 RESID 8 (E): C 172.500 172.500 173.971 -1.471 RESID 8 (E): CA 54.500 54.500 54.435 0.065 RESID 8 (E): CB 33.500 33.500 33.618 -0.118 RESID 9 (D): N 117.400 117.400 119.607 -2.207 RESID 9 (D): HA 4.820 4.820 4.767 0.053 RESID 9 (D): C 173.500 173.500 173.785 -0.285 RESID 9 (D): CA 53.100 53.100 53.249 -0.149 RESID 9 (D): CB 45.100 45.100 44.143 0.957 RESID 10 (S): N 113.600 113.600 115.733 -2.133 RESID 10 (S): HA 5.990 5.990 5.687 0.303 RESID 10 (S): C 172.600 172.600 173.142 -0.542 RESID 10 (S): CA 57.300 57.300 56.820 0.480 RESID 10 (S): CB 68.100 68.100 66.656 1.444 RESID 11 (I): N 122.700 122.700 120.681 2.019 RESID 11 (I): HA 4.520 4.520 4.405 0.115 RESID 11 (I): C 171.300 171.300 173.592 -2.292 RESID 11 (I): CA 61.000 61.000 60.925 0.076 RESID 11 (I): CB 43.400 43.400 41.911 1.489 RESID 12 (N): N 124.600 124.600 126.930 -2.330 RESID 12 (N): HA 5.280 5.280 4.929 0.351 RESID 12 (N): C 174.700 174.700 174.864 -0.164 RESID 12 (N): CA 52.300 52.300 52.472 -0.172 RESID 12 (N): CB 38.600 38.600 37.737 0.863 RESID 13 (I): N 122.900 122.900 126.223 -3.323 RESID 13 (I): HA 4.450 4.450 4.431 0.019 RESID 13 (I): C 175.300 175.300 175.947 -0.647 RESID 13 (I): CA 60.300 60.300 61.109 -0.810 RESID 13 (I): CB 41.600 41.600 38.684 2.916 RESID 14 (A): N 136.600 136.600 132.057 4.543 RESID 14 (A): HA 4.700 4.700 4.320 0.380 RESID 14 (A): C 175.100 175.100 176.165 -1.065 RESID 14 (A): CA 51.000 51.000 51.768 -0.768 RESID 14 (A): CB 16.300 16.300 17.486 -1.186 RESID 15 (A): N 122.100 122.100 125.923 -3.823 RESID 15 (A): HA 4.760 4.760 4.771 -0.011 RESID 15 (A): CA 50.000 50.000 50.304 -0.304 RESID 15 (A): CB 21.100 21.100 19.771 1.329 RESID 16 (P): HA 4.610 4.610 4.601 0.009 RESID 16 (P): C 179.200 179.200 177.642 1.558 RESID 16 (P): CA 62.100 62.100 62.869 -0.769 RESID 16 (P): CB 33.100 33.100 32.878 0.222 RESID 17 (I): N 124.400 124.400 122.840 1.560 RESID 17 (I): HA 3.990 3.990 3.680 0.310 RESID 17 (I): C 175.800 175.800 176.789 -0.989 RESID 17 (I): CA 65.700 65.700 64.828 0.872 RESID 17 (I): CB 38.700 38.700 38.228 0.471 RESID 18 (N): N 117.200 117.200 116.584 0.616 RESID 18 (N): HA 4.690 4.690 4.347 0.343 RESID 18 (N): C 178.700 178.700 177.408 1.292 RESID 18 (N): CA 55.800 55.800 56.292 -0.492 RESID 18 (N): CB 37.100 37.100 38.180 -1.080 RESID 19 (Q): N 120.300 120.300 120.051 0.249 RESID 19 (Q): HA 4.120 4.120 4.111 0.009 RESID 19 (Q): C 178.500 178.500 178.054 0.446 RESID 19 (Q): CA 58.300 58.300 58.455 -0.155 RESID 19 (Q): CB 28.300 28.300 28.366 -0.066 RESID 20 (V): N 120.300 120.300 120.107 0.193 RESID 20 (V): HA 3.450 3.450 3.581 -0.131 RESID 20 (V): C 177.500 177.500 177.966 -0.466 RESID 20 (V): CA 66.200 66.200 66.695 -0.495 RESID 20 (V): CB 30.900 30.900 31.738 -0.838 RESID 21 (Y): N 118.800 118.800 120.074 -1.274 RESID 21 (Y): HA 3.580 3.580 4.063 -0.483 RESID 21 (Y): C 177.800 177.800 176.676 1.124 RESID 21 (Y): CA 62.900 62.900 61.494 1.406 RESID 21 (Y): CB 38.400 38.400 38.243 0.157 RESID 22 (A): N 120.400 120.400 122.414 -2.014 RESID 22 (A): HA 3.760 3.760 4.050 -0.290 RESID 22 (A): C 178.000 178.000 179.193 -1.193 RESID 22 (A): CA 54.700 54.700 54.457 0.243 RESID 22 (A): CB 18.500 18.500 18.488 0.012 RESID 23 (L): N 116.400 116.400 117.165 -0.765 RESID 23 (L): HA 4.230 4.230 4.178 0.052 RESID 23 (L): C 177.200 177.200 178.718 -1.518 RESID 23 (L): CA 58.000 58.000 56.008 1.992 RESID 23 (L): CB 42.400 42.400 41.107 1.293 RESID 24 (V): N 128.600 128.600 116.999 11.601 RESID 24 (V): HA 3.360 3.360 3.660 -0.300 RESID 24 (V): C 175.200 175.200 176.164 -0.964 RESID 24 (V): CA 64.300 64.300 64.876 -0.576 RESID 24 (V): CB 30.800 30.800 32.086 -1.286 RESID 25 (S): N 108.500 108.500 114.843 -6.343 RESID 25 (S): HA 2.520 2.520 4.198 -1.678 RESID 25 (S): CA 58.200 58.200 57.531 0.669 RESID 25 (S): CB 63.600 63.600 62.630 0.970 RESID 26 (D): HA 4.910 4.910 4.791 0.119 RESID 26 (D): C 175.500 175.500 175.120 0.380 RESID 26 (D): CA 51.200 51.200 54.297 -3.097 RESID 26 (D): CB 38.100 38.100 43.317 -5.217 RESID 27 (I): N 123.500 123.500 118.131 5.369 RESID 27 (I): HA 3.390 3.390 4.770 -1.380 RESID 27 (I): C 178.900 178.900 176.721 2.179 RESID 27 (I): CA 61.700 61.700 61.239 0.461 RESID 27 (I): CB 36.600 36.600 40.106 -3.506 RESID 28 (T): N 112.500 112.500 115.248 -2.748 RESID 28 (T): HA 4.350 4.350 4.132 0.218 RESID 28 (T): C 176.500 176.500 174.988 1.512 RESID 28 (T): CA 64.000 64.000 62.906 1.094 RESID 28 (T): CB 68.600 68.600 70.037 -1.437 RESID 29 (R): N 121.100 121.100 120.067 1.033 RESID 29 (R): HA 4.280 4.280 3.941 0.339 RESID 29 (R): CA 56.200 56.200 56.432 -0.232 RESID 29 (R): CB 30.600 30.600 29.527 1.073 RESID 30 (T): HA 5.870 5.870 4.295 1.575 RESID 30 (T): C 174.000 174.000 175.714 -1.714 RESID 30 (T): CA 66.000 66.000 62.338 3.662 RESID 30 (T): CB 69.400 69.400 69.219 0.181 RESID 31 (G): N 106.200 106.200 110.124 -3.924 RESID 31 (G): C 175.200 175.200 174.925 0.275 RESID 31 (G): CA 46.200 46.200 46.107 0.093 RESID 32 (E): N 118.400 118.400 120.353 -1.953 RESID 32 (E): HA 3.970 3.970 3.708 0.262 RESID 32 (E): C 177.500 177.500 177.306 0.194 RESID 32 (E): CA 58.800 58.800 58.562 0.238 RESID 32 (E): CB 29.800 29.800 27.679 2.121 RESID 33 (W): N 113.200 113.200 121.921 -8.721 RESID 33 (W): HA 4.940 4.940 4.632 0.308 RESID 33 (W): C 175.300 175.300 176.886 -1.586 RESID 33 (W): CA 56.400 56.400 57.494 -1.094 RESID 33 (W): CB 30.600 30.600 30.368 0.232 RESID 34 (S): N 118.600 118.600 113.422 5.178 RESID 34 (S): HA 4.930 4.930 4.843 0.087 RESID 34 (S): CA 54.700 54.700 56.614 -1.914 RESID 34 (S): CB 63.000 63.000 65.041 -2.041 RESID 35 (P): HA 4.460 4.460 4.640 -0.180 RESID 35 (P): C 177.100 177.100 176.358 0.742 RESID 35 (P): CA 64.500 64.500 62.537 1.963 RESID 35 (P): CB 32.300 32.300 29.968 2.332 RESID 36 (V): N 113.900 113.900 114.055 -0.155 RESID 36 (V): HA 4.100 4.100 4.395 -0.295 RESID 36 (V): C 174.200 174.200 176.387 -2.187 RESID 36 (V): CA 62.900 62.900 62.788 0.112 RESID 36 (V): CB 32.500 32.500 32.039 0.461 RESID 37 (C): N 121.000 121.000 120.324 0.676 RESID 37 (C): HA 4.460 4.460 4.549 -0.089 RESID 37 (C): C 173.600 173.600 175.071 -1.471 RESID 37 (C): CA 58.500 58.500 58.507 -0.007 RESID 37 (C): CB 27.000 27.000 27.808 -0.808 RESID 38 (E): N 129.300 129.300 129.386 -0.086 RESID 38 (E): HA 4.140 4.140 4.241 -0.101 RESID 38 (E): C 176.500 176.500 176.372 0.128 RESID 38 (E): CA 57.900 57.900 58.377 -0.477 RESID 38 (E): CB 31.800 31.800 30.561 1.238 RESID 39 (K): N 117.100 117.100 118.626 -1.526 RESID 39 (K): HA 4.470 4.470 4.489 -0.019 RESID 39 (K): C 173.600 173.600 174.061 -0.461 RESID 39 (K): CA 55.800 55.800 56.703 -0.903 RESID 39 (K): CB 36.500 36.500 34.561 1.939 RESID 40 (C): N 125.100 125.100 126.103 -1.003 RESID 40 (C): HA 5.410 5.410 5.380 0.030 RESID 40 (C): C 173.000 173.000 173.676 -0.676 RESID 40 (C): CA 57.100 57.100 56.749 0.351 RESID 40 (C): CB 30.100 30.100 30.539 -0.439 RESID 41 (W): N 124.300 124.300 130.474 -6.174 RESID 41 (W): HA 4.830 4.830 4.938 -0.108 RESID 41 (W): C 174.100 174.100 174.778 -0.678 RESID 41 (W): CA 56.300 56.300 56.205 0.095 RESID 41 (W): CB 32.400 32.400 31.427 0.973 RESID 42 (W): N 123.700 123.700 130.150 -6.450 RESID 42 (W): HA 4.830 4.830 4.466 0.364 RESID 42 (W): C 178.200 178.200 176.620 1.580 RESID 42 (W): CA 57.000 57.000 55.751 1.249 RESID 42 (W): CB 31.600 31.600 30.276 1.324 RESID 43 (D): N 124.400 124.400 126.235 -1.835 RESID 43 (D): HA 4.680 4.680 3.994 0.686 RESID 43 (D): C 176.300 176.300 177.162 -0.862 RESID 43 (D): CA 56.300 56.300 56.636 -0.336 RESID 43 (D): CB 40.300 40.300 39.383 0.917 RESID 44 (E): N 119.400 119.400 119.825 -0.425 RESID 44 (E): HA 4.270 4.270 3.773 0.497 RESID 44 (E): C 176.500 176.500 177.202 -0.702 RESID 44 (E): CA 57.600 57.600 58.064 -0.464 RESID 44 (E): CB 30.200 30.200 28.520 1.679 RESID 45 (D): N 118.300 118.300 118.563 -0.263 RESID 45 (D): HA 4.480 4.480 4.293 0.187 RESID 45 (D): C 175.900 175.900 177.511 -1.611 RESID 45 (D): CA 56.000 56.000 56.189 -0.189 RESID 45 (D): CB 40.200 40.200 41.080 -0.880 RESID 46 (E): N 118.200 118.200 116.739 1.461 RESID 46 (E): HA 4.460 4.460 4.436 0.024 RESID 46 (E): C 175.200 175.200 176.626 -1.426 RESID 46 (E): CA 56.600 56.600 56.321 0.279 RESID 46 (E): CB 30.800 30.800 31.431 -0.631 RESID 47 (G): N 106.400 106.400 110.014 -3.614 RESID 47 (G): CA 43.600 43.600 44.216 -0.616 RESID 48 (P): HA 4.590 4.590 4.672 -0.082 RESID 48 (P): C 173.400 173.400 175.904 -2.504 RESID 48 (P): CA 63.100 63.100 63.233 -0.133 RESID 48 (P): CB 29.100 29.100 30.152 -1.052 RESID 49 (V): N 121.900 121.900 115.998 5.902 RESID 49 (V): HA 4.610 4.610 4.796 -0.186 RESID 49 (V): C 175.100 175.100 174.888 0.212 RESID 49 (V): CA 59.300 59.300 58.848 0.452 RESID 49 (V): CB 35.500 35.500 35.553 -0.053 RESID 50 (V): N 121.700 121.700 121.760 -0.060 RESID 50 (V): HA 3.300 3.300 3.760 -0.460 RESID 50 (V): C 177.400 177.400 176.930 0.470 RESID 50 (V): CA 66.200 66.200 64.454 1.746 RESID 50 (V): CB 31.300 31.300 30.376 0.924 RESID 51 (G): N 115.800 115.800 115.440 0.360 RESID 51 (G): C 174.200 174.200 173.450 0.750 RESID 51 (G): CA 44.600 44.600 44.746 -0.146 RESID 52 (A): N 123.000 123.000 123.979 -0.979 RESID 52 (A): HA 4.550 4.550 4.397 0.153 RESID 52 (A): C 177.300 177.300 176.843 0.457 RESID 52 (A): CA 52.800 52.800 52.501 0.299 RESID 52 (A): CB 23.100 23.100 19.884 3.216 RESID 53 (H): N 115.900 115.900 124.399 -8.499 RESID 53 (H): HA 6.020 6.020 5.486 0.534 RESID 53 (H): C 174.200 174.200 175.189 -0.989 RESID 53 (H): CA 55.200 55.200 55.357 -0.157 RESID 53 (H): CB 32.100 32.100 30.799 1.300 RESID 54 (F): N 115.800 115.800 126.163 -10.363 RESID 54 (F): HA 5.150 5.150 4.930 0.220 RESID 54 (F): C 172.600 172.600 175.842 -3.242 RESID 54 (F): CA 55.500 55.500 56.273 -0.773 RESID 54 (F): CB 41.700 41.700 39.115 2.585 RESID 55 (T): N 118.300 118.300 122.271 -3.971 RESID 55 (T): HA 4.770 4.770 5.029 -0.259 RESID 55 (T): C 171.800 171.800 173.768 -1.968 RESID 55 (T): CA 61.000 61.000 62.338 -1.338 RESID 55 (T): CB 70.200 70.200 69.262 0.938 RESID 56 (G): N 110.500 110.500 114.206 -3.706 RESID 56 (G): C 171.100 171.100 172.379 -1.279 RESID 56 (G): CA 44.300 44.300 44.896 -0.596 RESID 57 (R): N 123.800 123.800 126.713 -2.913 RESID 57 (R): HA 4.660 4.660 4.577 0.083 RESID 57 (R): C 172.900 172.900 174.749 -1.849 RESID 57 (R): CA 55.300 55.300 53.825 1.475 RESID 57 (R): CB 32.500 32.500 31.199 1.301 RESID 58 (N): N 127.200 127.200 124.551 2.649 RESID 58 (N): HA 5.060 5.060 5.365 -0.305 RESID 58 (N): C 173.100 173.100 173.906 -0.806 RESID 58 (N): CA 51.900 51.900 52.720 -0.820 RESID 58 (N): CB 38.800 38.800 41.094 -2.294 RESID 59 (V): N 121.400 121.400 125.253 -3.853 RESID 59 (V): HA 4.680 4.680 4.546 0.134 RESID 59 (V): C 175.100 175.100 173.615 1.485 RESID 59 (V): CA 62.400 62.400 60.403 1.998 RESID 59 (V): CB 35.800 35.800 34.015 1.785 RESID 60 (T): N 118.000 118.000 120.490 -2.490 RESID 60 (T): HA 5.000 5.000 5.005 -0.005 RESID 60 (T): CA 58.900 58.900 58.444 0.456 RESID 60 (T): CB 70.200 70.200 70.369 -0.169 RESID 61 (P): HA 4.280 4.280 4.479 -0.199 RESID 61 (P): C 177.700 177.700 176.878 0.822 RESID 61 (P): CA 65.500 65.500 64.510 0.990 RESID 61 (P): CB 31.800 31.800 31.751 0.049 RESID 62 (E): N 111.700 111.700 118.232 -6.532 RESID 62 (E): HA 4.280 4.280 4.338 -0.058 RESID 62 (E): C 176.500 176.500 176.614 -0.114 RESID 62 (E): CA 57.600 57.600 56.340 1.260 RESID 62 (E): CB 31.000 31.000 30.623 0.377 RESID 63 (R): N 118.000 118.000 120.676 -2.676 RESID 63 (R): HA 4.690 4.690 4.688 0.002 RESID 63 (R): C 174.000 174.000 174.398 -0.398 RESID 63 (R): CA 56.700 56.700 55.618 1.082 RESID 63 (R): CB 33.700 33.700 33.473 0.227 RESID 64 (T): N 120.700 120.700 115.419 5.281 RESID 64 (T): HA 5.780 5.780 4.833 0.947 RESID 64 (T): C 174.000 174.000 173.628 0.372 RESID 64 (T): CA 61.600 61.600 61.123 0.477 RESID 64 (T): CB 71.700 71.700 70.040 1.660 RESID 65 (W): N 128.000 128.000 128.044 -0.044 RESID 65 (W): HA 5.170 5.170 4.961 0.209 RESID 65 (W): C 172.800 172.800 173.367 -0.567 RESID 65 (W): CA 57.300 57.300 56.978 0.322 RESID 65 (W): CB 32.900 32.900 33.304 -0.404 RESID 66 (E): N 120.800 120.800 127.072 -6.272 RESID 66 (E): HA 5.590 5.590 4.487 1.103 RESID 66 (E): C 177.300 177.300 175.181 2.119 RESID 66 (E): CA 54.200 54.200 54.720 -0.520 RESID 66 (E): CB 32.700 32.700 31.979 0.721 RESID 67 (T): N 113.700 113.700 117.298 -3.598 RESID 67 (T): HA 4.750 4.750 4.732 0.018 RESID 67 (T): C 173.300 173.300 173.344 -0.044 RESID 67 (T): CA 59.500 59.500 61.003 -1.503 RESID 67 (T): CB 71.500 71.500 71.561 -0.061 RESID 68 (R): N 125.300 125.300 126.380 -1.080 RESID 68 (R): HA 4.860 4.860 5.248 -0.388 RESID 68 (R): C 175.700 175.700 175.525 0.175 RESID 68 (R): CA 55.000 55.000 55.209 -0.209 RESID 68 (R): CB 31.700 31.700 32.637 -0.937 RESID 69 (S): N 122.000 122.000 118.514 3.486 RESID 69 (S): HA 5.570 5.570 5.394 0.176 RESID 69 (S): C 172.200 172.200 173.512 -1.312 RESID 69 (S): CA 58.000 58.000 57.188 0.812 RESID 69 (S): CB 66.700 66.700 66.813 -0.113 RESID 70 (E): N 121.900 121.900 121.338 0.562 RESID 70 (E): HA 5.200 5.200 5.192 0.008 RESID 70 (E): C 176.000 176.000 175.008 0.992 RESID 70 (E): CA 53.600 53.600 54.979 -1.379 RESID 70 (E): CB 34.700 34.700 34.364 0.336 RESID 71 (V): N 126.600 126.600 125.095 1.505 RESID 71 (V): HA 4.250 4.250 4.094 0.156 RESID 71 (V): C 177.600 177.600 176.764 0.836 RESID 71 (V): CA 64.800 64.800 63.760 1.040 RESID 71 (V): CB 32.200 32.200 31.855 0.346 RESID 72 (I): N 123.200 123.200 124.954 -1.754 RESID 72 (I): HA 4.730 4.730 4.367 0.363 RESID 72 (I): C 175.200 175.200 175.574 -0.374 RESID 72 (I): CA 62.000 62.000 61.614 0.386 RESID 72 (I): CB 39.600 39.600 38.977 0.623 RESID 73 (V): N 121.700 121.700 121.652 0.048 RESID 73 (V): HA 4.200 4.200 4.309 -0.109 RESID 73 (V): C 172.000 172.000 173.211 -1.211 RESID 73 (V): CA 62.100 62.100 61.896 0.204 RESID 73 (V): CB 34.700 34.700 35.279 -0.579 RESID 74 (A): N 131.100 131.100 130.310 0.790 RESID 74 (A): HA 5.320 5.320 5.296 0.024 RESID 74 (A): C 174.900 174.900 176.452 -1.552 RESID 74 (A): CA 52.700 52.700 51.142 1.558 RESID 74 (A): CB 18.300 18.300 20.530 -2.230 RESID 75 (E): N 126.100 126.100 124.867 1.233 RESID 75 (E): HA 4.970 4.970 4.678 0.292 RESID 75 (E): CA 52.100 52.100 52.599 -0.499 RESID 75 (E): CB 31.300 31.300 29.968 1.332 RESID 76 (P): HA 2.620 2.620 4.223 -1.603 RESID 76 (P): CA 63.900 63.900 64.199 -0.299 RESID 76 (P): CB 31.900 31.900 30.487 1.413 RESID 77 (N): HA 3.760 3.760 3.466 0.294 RESID 77 (N): C 172.700 172.700 175.463 -2.763 RESID 77 (N): CA 55.100 55.100 54.855 0.245 RESID 77 (N): CB 36.900 36.900 36.413 0.487 RESID 78 (R): N 115.300 115.300 118.163 -2.863 RESID 78 (R): HA 4.900 4.900 4.426 0.474 RESID 78 (R): C 176.000 176.000 174.832 1.168 RESID 78 (R): CA 58.300 58.300 56.937 1.363 RESID 78 (R): CB 34.000 34.000 32.048 1.952 RESID 79 (C): N 117.700 117.700 116.432 1.268 RESID 79 (C): HA 5.670 5.670 5.187 0.483 RESID 79 (C): C 172.200 172.200 172.753 -0.553 RESID 79 (C): CA 58.200 58.200 57.831 0.369 RESID 79 (C): CB 29.500 29.500 29.371 0.129 RESID 80 (F): N 129.500 129.500 129.425 0.075 RESID 80 (F): HA 5.520 5.520 5.217 0.303 RESID 80 (F): C 173.400 173.400 173.488 -0.088 RESID 80 (F): CA 57.900 57.900 55.996 1.904 RESID 80 (F): CB 43.800 43.800 43.122 0.678 RESID 81 (G): N 114.500 114.500 114.440 0.060 RESID 81 (G): C 171.900 171.900 171.965 -0.065 RESID 81 (G): CA 46.600 46.600 44.978 1.622 RESID 82 (W): N 121.700 121.700 123.280 -1.580 RESID 82 (W): HA 5.790 5.790 5.403 0.387 RESID 82 (W): C 171.500 171.500 173.467 -1.967 RESID 82 (W): CA 57.400 57.400 53.006 4.394 RESID 82 (W): CB 33.900 33.900 32.005 1.895 RESID 83 (S): N 113.600 113.600 114.273 -0.673 RESID 83 (S): HA 5.680 5.680 4.888 0.792 RESID 83 (S): C 174.500 174.500 173.753 0.747 RESID 83 (S): CA 54.800 54.800 56.907 -2.107 RESID 83 (S): CB 66.700 66.700 65.284 1.416 RESID 84 (V): N 125.400 125.400 126.865 -1.465 RESID 84 (V): HA 4.850 4.850 4.049 0.801 RESID 84 (V): C 176.500 176.500 175.740 0.760 RESID 84 (V): CA 61.400 61.400 62.625 -1.225 RESID 84 (V): CB 34.600 34.600 31.495 3.105 RESID 85 (T): N 120.300 120.300 119.567 0.733 RESID 85 (T): HA 3.720 3.720 4.168 -0.448 RESID 85 (T): C 173.500 173.500 174.003 -0.503 RESID 85 (T): CA 62.900 62.900 63.712 -0.812 RESID 85 (T): CB 66.600 66.600 69.155 -2.555 RESID 86 (D): N 119.000 119.000 119.772 -0.772 RESID 86 (D): HA 4.220 4.220 4.310 -0.090 RESID 86 (D): C 177.100 177.100 177.020 0.080 RESID 86 (D): CA 54.700 54.700 54.685 0.015 RESID 86 (D): CB 39.700 39.700 39.133 0.567 RESID 87 (G): N 103.400 103.400 112.608 -9.208 RESID 87 (G): C 175.000 175.000 173.852 1.148 RESID 87 (G): CA 45.600 45.600 45.910 -0.310 RESID 88 (N): N 122.300 122.300 117.823 4.477 RESID 88 (N): HA 4.110 4.110 4.378 -0.268 RESID 88 (N): C 174.500 174.500 173.947 0.553 RESID 88 (N): CA 55.600 55.600 54.402 1.198 RESID 88 (N): CB 38.200 38.200 40.088 -1.888 RESID 89 (V): N 115.700 115.700 119.810 -4.110 RESID 89 (V): HA 4.830 4.830 4.021 0.809 RESID 89 (V): C 174.700 174.700 174.545 0.155 RESID 89 (V): CA 59.600 59.600 61.950 -2.350 RESID 89 (V): CB 37.000 37.000 32.400 4.600 RESID 90 (K): N 123.600 123.600 125.153 -1.553 RESID 90 (K): HA 5.010 5.010 4.700 0.310 RESID 90 (K): C 174.100 174.100 175.007 -0.907 RESID 90 (K): CA 54.900 54.900 54.631 0.269 RESID 90 (K): CB 36.300 36.300 34.888 1.412 RESID 91 (W): N 124.600 124.600 124.275 0.325 RESID 91 (W): HA 5.100 5.100 4.900 0.200 RESID 91 (W): C 174.600 174.600 174.578 0.022 RESID 91 (W): CA 54.900 54.900 56.076 -1.176 RESID 91 (W): CB 30.800 30.800 31.019 -0.219 RESID 92 (I): N 118.000 118.000 123.523 -5.523 RESID 92 (I): HA 4.560 4.560 4.296 0.264 RESID 92 (I): C 176.300 176.300 174.556 1.744 RESID 92 (I): CA 60.800 60.800 60.160 0.640 RESID 92 (I): CB 42.100 42.100 38.770 3.330 RESID 93 (Y): N 127.700 127.700 128.608 -0.908 RESID 93 (Y): HA 5.850 5.850 5.342 0.508 RESID 93 (Y): C 175.300 175.300 175.333 -0.033 RESID 93 (Y): CA 57.100 57.100 56.434 0.666 RESID 93 (Y): CB 40.800 40.800 39.203 1.597 RESID 94 (S): N 117.900 117.900 118.574 -0.674 RESID 94 (S): HA 5.510 5.510 4.871 0.639 RESID 94 (S): C 172.700 172.700 173.414 -0.714 RESID 94 (S): CA 57.300 57.300 57.201 0.099 RESID 94 (S): CB 65.600 65.600 64.267 1.333 RESID 95 (M): N 119.600 119.600 127.576 -7.976 RESID 95 (M): HA 5.840 5.840 4.974 0.866 RESID 95 (M): C 173.800 173.800 175.545 -1.745 RESID 95 (M): CA 54.200 54.200 53.964 0.236 RESID 95 (M): CB 37.400 37.400 34.318 3.082 RESID 96 (E): N 119.100 119.100 124.580 -5.480 RESID 96 (E): HA 4.970 4.970 4.849 0.121 RESID 96 (E): CA 52.900 52.900 53.044 -0.144 RESID 96 (E): CB 33.000 33.000 29.513 3.487 RESID 97 (P): HA 4.820 4.820 4.414 0.406 RESID 97 (P): C 176.300 176.300 176.082 0.218 RESID 97 (P): CA 63.100 63.100 62.960 0.140 RESID 97 (P): CB 32.700 32.700 31.625 1.075 RESID 98 (L): N 122.900 122.900 126.947 -4.047 RESID 98 (L): HA 4.530 4.530 4.606 -0.076 RESID 98 (L): C 176.200 176.200 176.816 -0.616 RESID 98 (L): CA 54.200 54.200 52.984 1.216 RESID 98 (L): CB 44.100 44.100 44.347 -0.247 RESID 99 (E): N 124.700 124.700 118.673 6.027 RESID 99 (E): HA 3.860 3.860 4.239 -0.379 RESID 99 (E): C 176.900 176.900 176.969 -0.069 RESID 99 (E): CA 59.500 59.500 57.668 1.832 RESID 99 (E): CB 28.000 28.000 30.057 -2.057 RESID 100 (E): N 118.200 118.200 118.841 -0.641 RESID 100 (E): HA 4.430 4.430 4.329 0.101 RESID 100 (E): C 176.200 176.200 177.028 -0.828 RESID 100 (E): CA 56.400 56.400 56.760 -0.359 RESID 100 (E): CB 29.900 29.900 30.433 -0.533 RESID 101 (G): N 110.100 110.100 106.239 3.861 RESID 101 (G): C 174.100 174.100 172.634 1.466 RESID 101 (G): CA 45.000 45.000 45.239 -0.239 RESID 102 (T): N 120.200 120.200 116.378 3.822 RESID 102 (T): HA 4.850 4.850 5.200 -0.350 RESID 102 (T): C 172.700 172.700 173.778 -1.078 RESID 102 (T): CA 63.700 63.700 62.526 1.174 RESID 102 (T): CB 73.600 73.600 72.070 1.530 RESID 103 (V): N 125.600 125.600 128.245 -2.645 RESID 103 (V): HA 4.910 4.910 4.542 0.368 RESID 103 (V): C 175.000 175.000 175.485 -0.485 RESID 103 (V): CA 61.300 61.300 62.150 -0.850 RESID 103 (V): CB 32.700 32.700 31.529 1.171 RESID 104 (L): N 133.900 133.900 131.254 2.646 RESID 104 (L): HA 5.140 5.140 4.839 0.301 RESID 104 (L): C 173.800 173.800 175.680 -1.880 RESID 104 (L): CA 53.300 53.300 54.475 -1.175 RESID 104 (L): CB 46.100 46.100 42.401 3.699 RESID 105 (T): N 124.400 124.400 125.460 -1.060 RESID 105 (T): HA 5.210 5.210 4.817 0.393 RESID 105 (T): C 173.500 173.500 173.097 0.403 RESID 105 (T): CA 61.500 61.500 61.950 -0.450 RESID 105 (T): CB 71.100 71.100 69.764 1.336 RESID 106 (E): N 126.900 126.900 128.926 -2.026 RESID 106 (E): HA 5.360 5.360 4.787 0.573 RESID 106 (E): C 173.400 173.400 174.771 -1.371 RESID 106 (E): CA 54.400 54.400 54.990 -0.590 RESID 106 (E): CB 32.000 32.000 31.903 0.097 RESID 107 (S): N 120.800 120.800 123.056 -2.256 RESID 107 (S): HA 5.470 5.470 4.732 0.738 RESID 107 (S): C 171.600 171.600 172.957 -1.357 RESID 107 (S): CA 56.000 56.000 57.267 -1.267 RESID 107 (S): CB 66.700 66.700 64.014 2.686 RESID 108 (W): N 124.600 124.600 130.774 -6.174 RESID 108 (W): HA 4.680 4.680 4.909 -0.229 RESID 108 (W): C 175.000 175.000 174.345 0.655 RESID 108 (W): CA 55.900 55.900 56.055 -0.155 RESID 108 (W): CB 33.600 33.600 31.328 2.272 RESID 109 (E): N 127.200 127.200 128.491 -1.291 RESID 109 (E): HA 4.500 4.500 4.036 0.464 RESID 109 (E): C 172.300 172.300 173.250 -0.950 RESID 109 (E): CA 54.100 54.100 55.111 -1.012 RESID 109 (E): CB 32.900 32.900 33.532 -0.632 RESID 110 (F): N 129.400 129.400 128.261 1.139 RESID 110 (F): HA 4.690 4.690 4.974 -0.284 RESID 110 (F): C 177.100 177.100 174.043 3.057 RESID 110 (F): CA 54.000 54.000 55.579 -1.579 RESID 110 (F): CB 38.500 38.500 41.464 -2.964 RESID 111 (T): N 117.800 117.800 119.503 -1.703 RESID 111 (T): HA 4.510 4.510 4.419 0.091 RESID 111 (T): CA 61.800 61.800 60.428 1.371 RESID 111 (T): CB 66.100 66.100 68.447 -2.347 RESID 113 (K): HA 3.990 3.990 4.034 -0.044 RESID 113 (K): C 179.200 179.200 178.767 0.433 RESID 114 (G): N 110.100 110.100 106.004 4.096 RESID 114 (G): CA 47.100 47.100 47.004 0.096 RESID 115 (Q): N 121.100 121.100 120.379 0.721 RESID 115 (Q): HA 4.010 4.010 4.684 -0.674 RESID 115 (Q): C 178.000 178.000 178.580 -0.580 RESID 115 (Q): CA 59.900 59.900 57.839 2.061 RESID 115 (Q): CB 29.400 29.400 28.382 1.018 RESID 116 (R): HA 4.140 4.140 4.172 -0.032 RESID 116 (R): C 177.900 177.900 178.266 -0.366 RESID 116 (R): CA 59.500 59.500 59.463 0.037 RESID 116 (R): CB 30.000 30.000 29.840 0.160 RESID 117 (F): N 120.800 120.800 118.354 2.446 RESID 117 (F): HA 4.470 4.470 4.164 0.306 RESID 117 (F): C 178.100 178.100 177.742 0.358 RESID 117 (F): CA 61.200 61.200 61.795 -0.595 RESID 117 (F): CB 39.000 39.000 38.684 0.317 RESID 118 (F): N 119.600 119.600 116.003 3.597 RESID 118 (F): HA 4.230 4.230 4.463 -0.233 RESID 118 (F): C 178.500 178.500 177.835 0.665 RESID 118 (F): CA 62.300 62.300 61.956 0.344 RESID 118 (F): CB 39.200 39.200 38.661 0.539 RESID 119 (H): N 120.900 120.900 119.198 1.702 RESID 119 (H): HA 4.620 4.620 4.747 -0.127 RESID 119 (H): C 178.500 178.500 177.211 1.289 RESID 119 (H): CA 59.900 59.900 58.916 0.984 RESID 119 (H): CB 29.700 29.700 30.269 -0.569 RESID 120 (D): N 120.400 120.400 120.661 -0.261 RESID 120 (D): HA 4.330 4.330 4.392 -0.062 RESID 120 (D): C 177.500 177.500 178.470 -0.970 RESID 120 (D): CA 57.200 57.200 56.853 0.347 RESID 120 (D): CB 40.500 40.500 41.257 -0.757 RESID 121 (K): N 118.100 118.100 119.533 -1.433 RESID 121 (K): HA 3.810 3.810 4.021 -0.211 RESID 121 (K): C 178.200 178.200 178.375 -0.175 RESID 121 (K): CA 58.100 58.100 58.085 0.015 RESID 121 (K): CB 33.200 33.200 32.440 0.760 RESID 122 (F): N 112.800 112.800 118.981 -6.181 RESID 122 (F): HA 4.680 4.680 4.779 -0.099 RESID 122 (F): C 177.600 177.600 176.272 1.328 RESID 122 (F): CA 58.100 58.100 55.964 2.136 RESID 122 (F): CB 40.000 40.000 37.547 2.453 RESID 123 (G): N 112.200 112.200 109.882 2.318 RESID 123 (G): CA 47.300 47.300 47.044 0.256 RESID 124 (D): HA 4.580 4.580 4.558 0.022 RESID 124 (D): C 177.700 177.700 177.513 0.187 RESID 124 (D): CA 56.800 56.800 56.485 0.315 RESID 124 (D): CB 40.100 40.100 40.999 -0.899 RESID 125 (K): N 118.400 118.400 118.833 -0.433 RESID 125 (K): HA 4.670 4.670 4.389 0.281 RESID 125 (K): C 177.100 177.100 177.467 -0.367 RESID 125 (K): CA 56.000 56.000 56.740 -0.740 RESID 125 (K): CB 32.300 32.300 32.105 0.195 RESID 126 (S): N 116.600 116.600 115.910 0.690 RESID 126 (S): HA 3.830 3.830 4.369 -0.539 RESID 126 (S): C 175.700 175.700 176.065 -0.365 RESID 126 (S): CA 62.700 62.700 61.824 0.876 RESID 126 (S): CB 63.000 63.000 62.657 0.343 RESID 127 (I): N 122.300 122.300 120.984 1.316 RESID 127 (I): HA 3.810 3.810 3.802 0.008 RESID 127 (I): C 178.500 178.500 177.561 0.939 RESID 127 (I): CA 65.000 65.000 64.783 0.217 RESID 127 (I): CB 36.800 36.800 37.612 -0.812 RESID 128 (E): N 120.500 120.500 119.207 1.293 RESID 128 (E): HA 4.100 4.100 3.980 0.120 RESID 128 (E): C 179.400 179.400 179.254 0.146 RESID 128 (E): CA 59.300 59.300 59.725 -0.425 RESID 128 (E): CB 29.700 29.700 28.737 0.963 RESID 129 (E): N 118.800 118.800 118.956 -0.156 RESID 129 (E): HA 3.910 3.910 3.914 -0.004 RESID 129 (E): C 179.900 179.900 179.094 0.806 RESID 129 (E): CA 59.000 59.000 58.800 0.200 RESID 129 (E): CB 29.200 29.200 29.085 0.115 RESID 130 (I): N 122.700 122.700 116.127 6.573 RESID 130 (I): HA 3.480 3.480 3.868 -0.388 RESID 130 (I): C 177.600 177.600 177.848 -0.248 RESID 130 (I): CA 66.400 66.400 63.898 2.502 RESID 130 (I): CB 38.300 38.300 37.407 0.893 RESID 131 (E): N 120.100 120.100 121.779 -1.679 RESID 131 (E): HA 4.390 4.390 3.956 0.434 RESID 131 (E): C 178.800 178.800 178.952 -0.152 RESID 131 (E): CA 58.600 58.600 59.526 -0.926 RESID 131 (E): CB 28.900 28.900 28.919 -0.019 RESID 132 (K): N 118.300 118.300 119.042 -0.742 RESID 132 (K): HA 3.960 3.960 3.858 0.102 RESID 132 (K): C 180.400 180.400 179.339 1.061 RESID 132 (K): CA 60.300 60.300 59.325 0.975 RESID 132 (K): CB 32.700 32.700 32.114 0.586 RESID 133 (R): N 118.400 118.400 118.738 -0.338 RESID 133 (R): HA 4.060 4.060 3.886 0.174 RESID 133 (R): C 178.600 178.600 178.433 0.167 RESID 133 (R): CA 58.000 58.000 58.524 -0.524 RESID 133 (R): CB 29.400 29.400 29.664 -0.264 RESID 134 (R): N 122.500 122.500 119.416 3.084 RESID 134 (R): HA 3.610 3.610 4.160 -0.550 RESID 134 (R): C 177.600 177.600 179.050 -1.450 RESID 134 (R): CA 59.400 59.400 58.921 0.479 RESID 134 (R): CB 31.000 31.000 29.650 1.350 RESID 135 (L): N 118.200 118.200 120.254 -2.054 RESID 135 (L): HA 3.810 3.810 4.071 -0.261 RESID 135 (L): C 179.700 179.700 178.598 1.102 RESID 135 (L): CA 57.700 57.700 57.236 0.464 RESID 135 (L): CB 41.400 41.400 41.745 -0.345 RESID 136 (A): N 120.400 120.400 120.732 -0.332 RESID 136 (A): HA 4.030 4.030 3.868 0.162 RESID 136 (A): C 180.500 180.500 179.537 0.963 RESID 136 (A): CA 54.700 54.700 54.876 -0.176 RESID 136 (A): CB 18.100 18.100 17.911 0.189 RESID 137 (A): N 123.200 123.200 120.384 2.816 RESID 137 (A): HA 3.900 3.900 3.698 0.202 RESID 137 (A): C 178.700 178.700 178.902 -0.202 RESID 137 (A): CA 55.300 55.300 54.678 0.622 RESID 137 (A): CB 15.800 15.800 18.033 -2.233 RESID 138 (I): N 115.400 115.400 117.425 -2.025 RESID 138 (I): HA 2.830 2.830 3.177 -0.347 RESID 138 (I): C 177.800 177.800 177.725 0.075 RESID 138 (I): CA 64.200 64.200 63.889 0.311 RESID 138 (I): CB 37.400 37.400 37.263 0.137 RESID 139 (T): N 109.500 109.500 115.652 -6.152 RESID 139 (T): HA 4.150 4.150 4.100 0.050 RESID 139 (T): C 177.300 177.300 176.232 1.068 RESID 139 (T): CA 64.000 64.000 66.506 -2.506 RESID 139 (T): CB 69.600 69.600 68.968 0.632 RESID 140 (G): N 110.800 110.800 109.847 0.953 RESID 140 (G): C 176.700 176.700 175.454 1.246 RESID 140 (G): CA 46.800 46.800 46.328 0.472 RESID 141 (I): N 122.700 122.700 122.519 0.181 RESID 141 (I): HA 4.160 4.160 4.112 0.048 RESID 141 (I): CA 68.300 68.300 66.657 1.643 RESID 141 (I): CB 36.300 36.300 36.005 0.295 RESID 142 (P): HA 4.350 4.350 4.297 0.053 RESID 142 (P): C 179.300 179.300 179.217 0.083 RESID 142 (P): CA 66.700 66.700 66.005 0.695 RESID 142 (P): CB 31.200 31.200 31.020 0.180 RESID 143 (E): N 113.900 113.900 117.978 -4.078 RESID 143 (E): HA 4.170 4.170 4.097 0.073 RESID 143 (E): C 179.600 179.600 179.240 0.360 RESID 143 (E): CA 59.300 59.300 59.281 0.019 RESID 143 (E): CB 30.000 30.000 28.781 1.219 RESID 144 (T): N 119.900 119.900 117.391 2.509 RESID 144 (T): HA 4.290 4.290 4.089 0.201 RESID 144 (T): C 175.800 175.800 176.912 -1.112 RESID 144 (T): CA 67.000 67.000 66.348 0.652 RESID 144 (T): CB 69.500 69.500 68.621 0.879 RESID 145 (L): N 120.300 120.300 121.319 -1.019 RESID 145 (L): HA 3.910 3.910 4.151 -0.241 RESID 145 (L): C 178.700 178.700 178.778 -0.078 RESID 145 (L): CA 58.600 58.600 57.940 0.660 RESID 145 (L): CB 40.500 40.500 40.539 -0.039 RESID 146 (V): N 117.600 117.600 118.315 -0.715 RESID 146 (V): HA 3.680 3.680 3.725 -0.045 RESID 146 (V): C 177.700 177.700 178.082 -0.382 RESID 146 (V): CA 66.100 66.100 65.916 0.184 RESID 146 (V): CB 32.000 32.000 30.521 1.479 RESID 147 (A): N 123.600 123.600 123.831 -0.231 RESID 147 (A): HA 4.230 4.230 4.068 0.162 RESID 147 (A): C 180.400 180.400 179.781 0.619 RESID 147 (A): CA 55.600 55.600 55.405 0.195 RESID 147 (A): CB 18.800 18.800 18.193 0.607 RESID 148 (I): N 119.600 119.600 119.524 0.076 RESID 148 (I): HA 3.310 3.310 3.561 -0.251 RESID 148 (I): C 177.100 177.100 177.995 -0.895 RESID 148 (I): CA 66.300 66.300 65.588 0.712 RESID 148 (I): CB 38.200 38.200 37.770 0.430 RESID 149 (Q): N 119.200 119.200 119.020 0.180 RESID 149 (Q): HA 3.670 3.670 3.961 -0.291 RESID 149 (Q): C 178.000 178.000 177.963 0.037 RESID 149 (Q): CA 60.100 60.100 59.326 0.774 RESID 149 (Q): CB 29.600 29.600 28.589 1.011 RESID 150 (R): N 120.500 120.500 120.079 0.421 RESID 150 (R): HA 4.050 4.050 3.965 0.085 RESID 150 (R): C 179.000 179.000 178.824 0.176 RESID 150 (R): CA 59.300 59.300 59.293 0.007 RESID 150 (R): CB 30.000 30.000 29.979 0.021 RESID 151 (I): N 119.100 119.100 118.945 0.155 RESID 151 (I): HA 3.650 3.650 3.859 -0.209 RESID 151 (I): C 178.500 178.500 177.043 1.457 RESID 151 (I): CA 65.300 65.300 64.517 0.783 RESID 151 (I): CB 39.000 39.000 38.348 0.652 RESID 152 (L): N 117.100 117.100 118.035 -0.935 RESID 152 (L): HA 4.080 4.080 4.209 -0.129 RESID 152 (L): C 178.700 178.700 178.457 0.243 RESID 152 (L): CA 57.000 57.000 57.774 -0.774 RESID 152 (L): CB 42.900 42.900 40.631 2.269 RESID 153 (E): N 117.800 117.800 120.266 -2.466 RESID 153 (E): HA 4.170 4.170 4.008 0.162 RESID 153 (E): C 178.300 178.300 179.152 -0.852 RESID 153 (E): CA 58.700 58.700 59.371 -0.671 RESID 153 (E): CB 29.300 29.300 29.621 -0.321 RESID 154 (V): N 119.500 119.500 118.553 0.947 RESID 154 (V): HA 4.000 4.000 3.771 0.229 RESID 154 (V): C 177.500 177.500 178.244 -0.744 RESID 154 (V): CA 64.700 64.700 65.903 -1.203 RESID 154 (V): CB 32.200 32.200 31.375 0.825 RESID 155 (E): N 121.300 121.300 119.748 1.552 RESID 155 (E): HA 4.180 4.180 4.366 -0.186 RESID 155 (E): C 177.600 177.600 178.625 -1.025 RESID 155 (E): CA 58.000 58.000 58.393 -0.393 RESID 155 (E): CB 29.700 29.700 29.367 0.333 RESID 156 (L): N 120.800 120.800 120.969 -0.169 RESID 156 (L): HA 4.230 4.230 4.076 0.154 RESID 156 (L): C 178.000 178.000 178.735 -0.735 RESID 156 (L): CA 56.200 56.200 57.508 -1.308 RESID 156 (L): CB 42.300 42.300 42.051 0.249 RESID 157 (E): N 119.700 119.700 115.251 4.449 RESID 157 (E): HA 4.130 4.130 4.259 -0.129 RESID 157 (E): C 177.000 177.000 176.613 0.387 RESID 157 (E): CA 57.400 57.400 56.352 1.048 RESID 157 (E): CB 29.800 29.800 30.052 -0.252 RESID 158 (H): N 117.700 117.700 118.956 -1.256 RESID 158 (H): HA 4.630 4.630 4.335 0.295 RESID 158 (H): C 173.900 173.900 174.054 -0.154 RESID 158 (H): CA 56.000 56.000 56.227 -0.227 RESID 158 (H): CB 30.000 30.000 28.087 1.913 RESID 159 (H): N 125.200 125.200 125.891 -0.691 RESID 159 (H): HA 4.440 4.440 4.778 -0.338 RESID 159 (H): CA 57.300 57.300 55.007 2.293 RESID 159 (H): CB 28.800 28.800 27.902 0.898 N HA C CA CB H RESID 3 (K): ----- 0.285 0.193 -1.664 0.603 ----- RESID 4 (S): 5.034 -0.219 1.262 1.738 0.035 ----- RESID 5 (L): -4.046 0.229 0.751 -0.100 3.857 ----- RESID 6 (T): -6.257 1.317 1.638 -1.307 2.163 ----- RESID 7 (F): -6.098 -0.151 -0.919 1.430 0.547 ----- RESID 8 (E): -0.502 0.467 -1.471 0.065 -0.118 ----- RESID 9 (D): -2.207 0.053 -0.285 -0.149 0.957 ----- RESID 10 (S): -2.133 0.303 -0.542 0.480 1.444 ----- RESID 11 (I): 2.019 0.115 -2.292 0.076 1.489 ----- RESID 12 (N): -2.330 0.351 -0.164 -0.172 0.863 ----- RESID 13 (I): -3.323 0.019 -0.647 -0.810 2.916 ----- RESID 14 (A): 4.543 0.380 -1.065 -0.768 -1.186 ----- RESID 15 (A): -3.823 -0.011 ----- -0.304 1.329 ----- RESID 16 (P): ----- 0.009 1.558 -0.769 0.222 ----- RESID 17 (I): 1.560 0.310 -0.989 0.872 0.471 ----- RESID 18 (N): 0.616 0.343 1.292 -0.492 -1.080 ----- RESID 19 (Q): 0.249 0.009 0.446 -0.155 -0.066 ----- RESID 20 (V): 0.193 -0.131 -0.466 -0.495 -0.838 ----- RESID 21 (Y): -1.274 -0.483 1.124 1.406 0.157 ----- RESID 22 (A): -2.014 -0.290 -1.193 0.243 0.012 ----- RESID 23 (L): -0.765 0.052 -1.518 1.992 1.293 ----- RESID 24 (V): 11.601 -0.300 -0.964 -0.576 -1.286 ----- RESID 25 (S): -6.343 -1.678 ----- 0.669 0.970 ----- RESID 26 (D): ----- 0.119 0.380 -3.097 -5.217 ----- RESID 27 (I): 5.369 -1.380 2.179 0.461 -3.506 ----- RESID 28 (T): -2.748 0.218 1.512 1.094 -1.437 ----- RESID 29 (R): 1.033 0.339 ----- -0.232 1.073 ----- RESID 30 (T): ----- 1.575 -1.714 3.662 0.181 ----- RESID 31 (G): -3.924 ----- 0.275 0.093 ----- ----- RESID 32 (E): -1.953 0.262 0.194 0.238 2.121 ----- RESID 33 (W): -8.721 0.308 -1.586 -1.094 0.232 ----- RESID 34 (S): 5.178 0.087 ----- -1.914 -2.041 ----- RESID 35 (P): ----- -0.180 0.742 1.963 2.332 ----- RESID 36 (V): -0.155 -0.295 -2.187 0.112 0.461 ----- RESID 37 (C): 0.676 -0.089 -1.471 -0.007 -0.808 ----- RESID 38 (E): -0.086 -0.101 0.128 -0.477 1.238 ----- RESID 39 (K): -1.526 -0.019 -0.461 -0.903 1.939 ----- RESID 40 (C): -1.003 0.030 -0.676 0.351 -0.439 ----- RESID 41 (W): -6.174 -0.108 -0.678 0.095 0.973 ----- RESID 42 (W): -6.450 0.364 1.580 1.249 1.324 ----- RESID 43 (D): -1.835 0.686 -0.862 -0.336 0.917 ----- RESID 44 (E): -0.425 0.497 -0.702 -0.464 1.679 ----- RESID 45 (D): -0.263 0.187 -1.611 -0.189 -0.880 ----- RESID 46 (E): 1.461 0.024 -1.426 0.279 -0.631 ----- RESID 47 (G): -3.614 ----- ----- -0.616 ----- ----- RESID 48 (P): ----- -0.082 -2.504 -0.133 -1.052 ----- RESID 49 (V): 5.902 -0.186 0.212 0.452 -0.053 ----- RESID 50 (V): -0.060 -0.460 0.470 1.746 0.924 ----- RESID 51 (G): 0.360 ----- 0.750 -0.146 ----- ----- RESID 52 (A): -0.979 0.153 0.457 0.299 3.216 ----- RESID 53 (H): -8.499 0.534 -0.989 -0.157 1.300 ----- RESID 54 (F): -10.363 0.220 -3.242 -0.773 2.585 ----- RESID 55 (T): -3.971 -0.259 -1.968 -1.338 0.938 ----- RESID 56 (G): -3.706 ----- -1.279 -0.596 ----- ----- RESID 57 (R): -2.913 0.083 -1.849 1.475 1.301 ----- RESID 58 (N): 2.649 -0.305 -0.806 -0.820 -2.294 ----- RESID 59 (V): -3.853 0.134 1.485 1.998 1.785 ----- RESID 60 (T): -2.490 -0.005 ----- 0.456 -0.169 ----- RESID 61 (P): ----- -0.199 0.822 0.990 0.049 ----- RESID 62 (E): -6.532 -0.058 -0.114 1.260 0.377 ----- RESID 63 (R): -2.676 0.002 -0.398 1.082 0.227 ----- RESID 64 (T): 5.281 0.947 0.372 0.477 1.660 ----- RESID 65 (W): -0.044 0.209 -0.567 0.322 -0.404 ----- RESID 66 (E): -6.272 1.103 2.119 -0.520 0.721 ----- RESID 67 (T): -3.598 0.018 -0.044 -1.503 -0.061 ----- RESID 68 (R): -1.080 -0.388 0.175 -0.209 -0.937 ----- RESID 69 (S): 3.486 0.176 -1.312 0.812 -0.113 ----- RESID 70 (E): 0.562 0.008 0.992 -1.379 0.336 ----- RESID 71 (V): 1.505 0.156 0.836 1.040 0.346 ----- RESID 72 (I): -1.754 0.363 -0.374 0.386 0.623 ----- RESID 73 (V): 0.048 -0.109 -1.211 0.204 -0.579 ----- RESID 74 (A): 0.790 0.024 -1.552 1.558 -2.230 ----- RESID 75 (E): 1.233 0.292 ----- -0.499 1.332 ----- RESID 76 (P): ----- -1.603 ----- -0.299 1.413 ----- RESID 77 (N): ----- 0.294 -2.763 0.245 0.487 ----- RESID 78 (R): -2.863 0.474 1.168 1.363 1.952 ----- RESID 79 (C): 1.268 0.483 -0.553 0.369 0.129 ----- RESID 80 (F): 0.075 0.303 -0.088 1.904 0.678 ----- RESID 81 (G): 0.060 ----- -0.065 1.622 ----- ----- RESID 82 (W): -1.580 0.387 -1.967 4.394 1.895 ----- RESID 83 (S): -0.673 0.792 0.747 -2.107 1.416 ----- RESID 84 (V): -1.465 0.801 0.760 -1.225 3.105 ----- RESID 85 (T): 0.733 -0.448 -0.503 -0.812 -2.555 ----- RESID 86 (D): -0.772 -0.090 0.080 0.015 0.567 ----- RESID 87 (G): -9.208 ----- 1.148 -0.310 ----- ----- RESID 88 (N): 4.477 -0.268 0.553 1.198 -1.888 ----- RESID 89 (V): -4.110 0.809 0.155 -2.350 4.600 ----- RESID 90 (K): -1.553 0.310 -0.907 0.269 1.412 ----- RESID 91 (W): 0.325 0.200 0.022 -1.176 -0.219 ----- RESID 92 (I): -5.523 0.264 1.744 0.640 3.330 ----- RESID 93 (Y): -0.908 0.508 -0.033 0.666 1.597 ----- RESID 94 (S): -0.674 0.639 -0.714 0.099 1.333 ----- RESID 95 (M): -7.976 0.866 -1.745 0.236 3.082 ----- RESID 96 (E): -5.480 0.121 ----- -0.144 3.487 ----- RESID 97 (P): ----- 0.406 0.218 0.140 1.075 ----- RESID 98 (L): -4.047 -0.076 -0.616 1.216 -0.247 ----- RESID 99 (E): 6.027 -0.379 -0.069 1.832 -2.057 ----- RESID 100 (E): -0.641 0.101 -0.828 -0.359 -0.533 ----- RESID 101 (G): 3.861 ----- 1.466 -0.239 ----- ----- RESID 102 (T): 3.822 -0.350 -1.078 1.174 1.530 ----- RESID 103 (V): -2.645 0.368 -0.485 -0.850 1.171 ----- RESID 104 (L): 2.646 0.301 -1.880 -1.175 3.699 ----- RESID 105 (T): -1.060 0.393 0.403 -0.450 1.336 ----- RESID 106 (E): -2.026 0.573 -1.371 -0.590 0.097 ----- RESID 107 (S): -2.256 0.738 -1.357 -1.267 2.686 ----- RESID 108 (W): -6.174 -0.229 0.655 -0.155 2.272 ----- RESID 109 (E): -1.291 0.464 -0.950 -1.012 -0.632 ----- RESID 110 (F): 1.139 -0.284 3.057 -1.579 -2.964 ----- RESID 111 (T): -1.703 0.091 ----- 1.371 -2.347 ----- RESID 113 (K): ----- -0.044 0.433 ----- ----- ----- RESID 114 (G): 4.096 ----- ----- 0.096 ----- ----- RESID 115 (Q): 0.721 -0.674 -0.580 2.061 1.018 ----- RESID 116 (R): ----- -0.032 -0.366 0.037 0.160 ----- RESID 117 (F): 2.446 0.306 0.358 -0.595 0.317 ----- RESID 118 (F): 3.597 -0.233 0.665 0.344 0.539 ----- RESID 119 (H): 1.702 -0.127 1.289 0.984 -0.569 ----- RESID 120 (D): -0.261 -0.062 -0.970 0.347 -0.757 ----- RESID 121 (K): -1.433 -0.211 -0.175 0.015 0.760 ----- RESID 122 (F): -6.181 -0.099 1.328 2.136 2.453 ----- RESID 123 (G): 2.318 ----- ----- 0.256 ----- ----- RESID 124 (D): ----- 0.022 0.187 0.315 -0.899 ----- RESID 125 (K): -0.433 0.281 -0.367 -0.740 0.195 ----- RESID 126 (S): 0.690 -0.539 -0.365 0.876 0.343 ----- RESID 127 (I): 1.316 0.008 0.939 0.217 -0.812 ----- RESID 128 (E): 1.293 0.120 0.146 -0.425 0.963 ----- RESID 129 (E): -0.156 -0.004 0.806 0.200 0.115 ----- RESID 130 (I): 6.573 -0.388 -0.248 2.502 0.893 ----- RESID 131 (E): -1.679 0.434 -0.152 -0.926 -0.019 ----- RESID 132 (K): -0.742 0.102 1.061 0.975 0.586 ----- RESID 133 (R): -0.338 0.174 0.167 -0.524 -0.264 ----- RESID 134 (R): 3.084 -0.550 -1.450 0.479 1.350 ----- RESID 135 (L): -2.054 -0.261 1.102 0.464 -0.345 ----- RESID 136 (A): -0.332 0.162 0.963 -0.176 0.189 ----- RESID 137 (A): 2.816 0.202 -0.202 0.622 -2.233 ----- RESID 138 (I): -2.025 -0.347 0.075 0.311 0.137 ----- RESID 139 (T): -6.152 0.050 1.068 -2.506 0.632 ----- RESID 140 (G): 0.953 ----- 1.246 0.472 ----- ----- RESID 141 (I): 0.181 0.048 ----- 1.643 0.295 ----- RESID 142 (P): ----- 0.053 0.083 0.695 0.180 ----- RESID 143 (E): -4.078 0.073 0.360 0.019 1.219 ----- RESID 144 (T): 2.509 0.201 -1.112 0.652 0.879 ----- RESID 145 (L): -1.019 -0.241 -0.078 0.660 -0.039 ----- RESID 146 (V): -0.715 -0.045 -0.382 0.184 1.479 ----- RESID 147 (A): -0.231 0.162 0.619 0.195 0.607 ----- RESID 148 (I): 0.076 -0.251 -0.895 0.712 0.430 ----- RESID 149 (Q): 0.180 -0.291 0.037 0.774 1.011 ----- RESID 150 (R): 0.421 0.085 0.176 0.007 0.021 ----- RESID 151 (I): 0.155 -0.209 1.457 0.783 0.652 ----- RESID 152 (L): -0.935 -0.129 0.243 -0.774 2.269 ----- RESID 153 (E): -2.466 0.162 -0.852 -0.671 -0.321 ----- RESID 154 (V): 0.947 0.229 -0.744 -1.203 0.825 ----- RESID 155 (E): 1.552 -0.186 -1.025 -0.393 0.333 ----- RESID 156 (L): -0.169 0.154 -0.735 -1.308 0.249 ----- RESID 157 (E): 4.449 -0.129 0.387 1.048 -0.252 ----- RESID 158 (H): -1.256 0.295 -0.154 -0.227 1.913 ----- RESID 159 (H): -0.691 -0.338 ----- 2.293 0.898 ----- DATA CS_STAT_INFO N RMS: 3.496 ppm Count: 142 Average Difference: 0.767 +/- 3.423 ppm DATA CS_STAT_INFO HA RMS: 0.443 ppm Count: 157 Average Difference: -0.080 +/- 0.438 ppm DATA CS_STAT_INFO C RMS: 1.095 ppm Count: 142 Average Difference: 0.152 +/- 1.088 ppm DATA CS_STAT_INFO CA RMS: 1.097 ppm Count: 156 Average Difference: -0.148 +/- 1.090 ppm DATA CS_STAT_INFO CB RMS: 1.535 ppm Count: 146 Average Difference: -0.508 +/- 1.453 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.400 4.400 4.453 -0.053 RESID 2 (P): CA 62.400 62.400 62.681 -0.281 RESID 2 (P): CB 32.800 32.800 32.368 0.432 RESID 3 (K): HA 4.480 4.480 4.220 0.260 RESID 3 (K): C 176.600 176.600 178.067 -1.467 RESID 3 (K): CA 55.900 55.900 56.156 -0.256 RESID 3 (K): CB 34.200 34.200 33.700 0.500 RESID 4 (S): N 117.800 117.800 118.078 -0.278 RESID 4 (S): HA 4.220 4.220 4.251 -0.031 RESID 4 (S): C 174.100 174.100 175.600 -1.500 RESID 4 (S): CA 59.700 59.700 60.893 -1.193 RESID 4 (S): CB 63.700 63.700 63.156 0.544 RESID 5 (L): N 124.700 124.700 122.181 2.519 RESID 5 (L): HA 4.800 4.800 4.744 0.056 RESID 5 (L): C 175.500 175.500 174.578 0.922 RESID 5 (L): CA 54.000 54.000 53.955 0.045 RESID 5 (L): CB 43.200 43.200 40.510 2.691 RESID 6 (T): N 111.200 111.200 116.688 -5.488 RESID 6 (T): HA 5.620 5.620 4.976 0.643 RESID 6 (T): C 174.500 174.500 173.097 1.403 RESID 6 (T): CA 59.700 59.700 62.055 -2.355 RESID 6 (T): CB 73.000 73.000 71.695 1.304 RESID 7 (F): N 120.700 120.700 125.336 -4.636 RESID 7 (F): HA 4.750 4.750 4.879 -0.129 RESID 7 (F): C 172.100 172.100 172.859 -0.759 RESID 7 (F): CA 59.300 59.300 56.599 2.701 RESID 7 (F): CB 43.500 43.500 43.312 0.188 RESID 8 (E): N 122.100 122.100 122.397 -0.297 RESID 8 (E): HA 5.380 5.380 4.872 0.508 RESID 8 (E): C 172.500 172.500 174.087 -1.587 RESID 8 (E): CA 54.500 54.500 54.011 0.488 RESID 8 (E): CB 33.500 33.500 32.942 0.558 RESID 9 (D): N 117.400 117.400 119.840 -2.440 RESID 9 (D): HA 4.820 4.820 4.798 0.022 RESID 9 (D): C 173.500 173.500 173.772 -0.272 RESID 9 (D): CA 53.100 53.100 53.405 -0.305 RESID 9 (D): CB 45.100 45.100 44.495 0.605 RESID 10 (S): N 113.600 113.600 116.635 -3.035 RESID 10 (S): HA 5.990 5.990 5.727 0.263 RESID 10 (S): C 172.600 172.600 173.156 -0.556 RESID 10 (S): CA 57.300 57.300 56.897 0.403 RESID 10 (S): CB 68.100 68.100 66.213 1.887 RESID 11 (I): N 122.700 122.700 122.251 0.449 RESID 11 (I): HA 4.520 4.520 4.450 0.070 RESID 11 (I): C 171.300 171.300 173.481 -2.181 RESID 11 (I): CA 61.000 61.000 60.363 0.637 RESID 11 (I): CB 43.400 43.400 42.127 1.273 RESID 12 (N): N 124.600 124.600 125.261 -0.661 RESID 12 (N): HA 5.280 5.280 4.761 0.519 RESID 12 (N): C 174.700 174.700 174.518 0.182 RESID 12 (N): CA 52.300 52.300 52.903 -0.603 RESID 12 (N): CB 38.600 38.600 38.484 0.116 RESID 13 (I): N 122.900 122.900 125.725 -2.825 RESID 13 (I): HA 4.450 4.450 4.257 0.193 RESID 13 (I): C 175.300 175.300 175.123 0.177 RESID 13 (I): CA 60.300 60.300 60.176 0.124 RESID 13 (I): CB 41.600 41.600 39.831 1.769 RESID 14 (A): N 136.600 136.600 132.111 4.489 RESID 14 (A): HA 4.700 4.700 4.310 0.390 RESID 14 (A): C 175.100 175.100 176.153 -1.053 RESID 14 (A): CA 51.000 51.000 51.692 -0.692 RESID 14 (A): CB 16.300 16.300 17.463 -1.163 RESID 15 (A): N 122.100 122.100 124.640 -2.540 RESID 15 (A): HA 4.760 4.760 4.714 0.046 RESID 15 (A): CA 50.000 50.000 50.518 -0.518 RESID 15 (A): CB 21.100 21.100 20.655 0.445 RESID 16 (P): HA 4.610 4.610 4.556 0.054 RESID 16 (P): C 179.200 179.200 177.308 1.892 RESID 16 (P): CA 62.100 62.100 62.887 -0.787 RESID 16 (P): CB 33.100 33.100 32.751 0.349 RESID 17 (I): N 124.400 124.400 122.520 1.880 RESID 17 (I): HA 3.990 3.990 3.743 0.247 RESID 17 (I): C 175.800 175.800 176.644 -0.844 RESID 17 (I): CA 65.700 65.700 64.888 0.812 RESID 17 (I): CB 38.700 38.700 38.310 0.390 RESID 18 (N): N 117.200 117.200 116.758 0.442 RESID 18 (N): HA 4.690 4.690 4.393 0.297 RESID 18 (N): C 178.700 178.700 177.823 0.877 RESID 18 (N): CA 55.800 55.800 56.257 -0.457 RESID 18 (N): CB 37.100 37.100 37.371 -0.272 RESID 19 (Q): N 120.300 120.300 119.700 0.600 RESID 19 (Q): HA 4.120 4.120 4.187 -0.067 RESID 19 (Q): C 178.500 178.500 178.001 0.499 RESID 19 (Q): CA 58.300 58.300 58.525 -0.225 RESID 19 (Q): CB 28.300 28.300 28.198 0.102 RESID 20 (V): N 120.300 120.300 120.391 -0.091 RESID 20 (V): HA 3.450 3.450 3.707 -0.257 RESID 20 (V): C 177.500 177.500 177.819 -0.319 RESID 20 (V): CA 66.200 66.200 66.505 -0.305 RESID 20 (V): CB 30.900 30.900 31.543 -0.643 RESID 21 (Y): N 118.800 118.800 120.916 -2.116 RESID 21 (Y): HA 3.580 3.580 4.258 -0.678 RESID 21 (Y): C 177.800 177.800 176.614 1.186 RESID 21 (Y): CA 62.900 62.900 61.086 1.814 RESID 21 (Y): CB 38.400 38.400 38.611 -0.211 RESID 22 (A): N 120.400 120.400 120.715 -0.315 RESID 22 (A): HA 3.760 3.760 4.110 -0.350 RESID 22 (A): C 178.000 178.000 178.596 -0.596 RESID 22 (A): CA 54.700 54.700 54.142 0.558 RESID 22 (A): CB 18.500 18.500 19.014 -0.513 RESID 23 (L): N 116.400 116.400 117.800 -1.400 RESID 23 (L): HA 4.230 4.230 4.384 -0.154 RESID 23 (L): C 177.200 177.200 178.829 -1.629 RESID 23 (L): CA 58.000 58.000 55.403 2.597 RESID 23 (L): CB 42.400 42.400 41.211 1.189 RESID 24 (V): N 128.600 128.600 119.555 9.045 RESID 24 (V): HA 3.360 3.360 3.902 -0.542 RESID 24 (V): C 175.200 175.200 175.430 -0.230 RESID 24 (V): CA 64.300 64.300 64.478 -0.178 RESID 24 (V): CB 30.800 30.800 32.214 -1.414 RESID 25 (S): N 108.500 108.500 114.141 -5.641 RESID 25 (S): HA 2.520 2.520 4.589 -2.069 RESID 25 (S): CA 58.200 58.200 57.939 0.261 RESID 25 (S): CB 63.600 63.600 63.967 -0.367 RESID 26 (D): HA 4.910 4.910 4.600 0.310 RESID 26 (D): C 175.500 175.500 176.724 -1.224 RESID 26 (D): CA 51.200 51.200 53.368 -2.168 RESID 26 (D): CB 38.100 38.100 40.863 -2.763 RESID 27 (I): N 123.500 123.500 115.005 8.495 RESID 27 (I): HA 3.390 3.390 4.018 -0.628 RESID 27 (I): C 178.900 178.900 176.094 2.806 RESID 27 (I): CA 61.700 61.700 60.925 0.775 RESID 27 (I): CB 36.600 36.600 36.889 -0.289 RESID 28 (T): N 112.500 112.500 117.419 -4.919 RESID 28 (T): HA 4.350 4.350 4.322 0.028 RESID 28 (T): C 176.500 176.500 174.477 2.023 RESID 28 (T): CA 64.000 64.000 63.721 0.279 RESID 28 (T): CB 68.600 68.600 67.537 1.063 RESID 29 (R): N 121.100 121.100 127.248 -6.148 RESID 29 (R): HA 4.280 4.280 4.640 -0.360 RESID 29 (R): CA 56.200 56.200 54.759 1.441 RESID 29 (R): CB 30.600 30.600 31.421 -0.821 RESID 30 (T): HA 5.870 5.870 4.532 1.338 RESID 30 (T): C 174.000 174.000 174.927 -0.927 RESID 30 (T): CA 66.000 66.000 61.601 4.399 RESID 30 (T): CB 69.400 69.400 68.035 1.365 RESID 31 (G): N 106.200 106.200 112.894 -6.694 RESID 31 (G): C 175.200 175.200 173.070 2.130 RESID 31 (G): CA 46.200 46.200 45.190 1.010 RESID 32 (E): N 118.400 118.400 121.338 -2.938 RESID 32 (E): HA 3.970 3.970 4.159 -0.189 RESID 32 (E): C 177.500 177.500 177.565 -0.065 RESID 32 (E): CA 58.800 58.800 55.741 3.059 RESID 32 (E): CB 29.800 29.800 29.086 0.714 RESID 33 (W): N 113.200 113.200 122.941 -9.741 RESID 33 (W): HA 4.940 4.940 4.300 0.640 RESID 33 (W): C 175.300 175.300 176.274 -0.974 RESID 33 (W): CA 56.400 56.400 59.187 -2.787 RESID 33 (W): CB 30.600 30.600 28.285 2.315 RESID 34 (S): N 118.600 118.600 115.077 3.523 RESID 34 (S): HA 4.930 4.930 4.899 0.031 RESID 34 (S): CA 54.700 54.700 56.449 -1.749 RESID 34 (S): CB 63.000 63.000 64.994 -1.994 RESID 35 (P): HA 4.460 4.460 4.646 -0.186 RESID 35 (P): C 177.100 177.100 176.881 0.219 RESID 35 (P): CA 64.500 64.500 64.100 0.400 RESID 35 (P): CB 32.300 32.300 31.712 0.588 RESID 36 (V): N 113.900 113.900 113.766 0.134 RESID 36 (V): HA 4.100 4.100 4.387 -0.287 RESID 36 (V): C 174.200 174.200 176.204 -2.004 RESID 36 (V): CA 62.900 62.900 62.751 0.149 RESID 36 (V): CB 32.500 32.500 31.789 0.711 RESID 37 (C): N 121.000 121.000 120.791 0.209 RESID 37 (C): HA 4.460 4.460 4.550 -0.090 RESID 37 (C): C 173.600 173.600 174.651 -1.051 RESID 37 (C): CA 58.500 58.500 58.169 0.331 RESID 37 (C): CB 27.000 27.000 26.768 0.232 RESID 38 (E): N 129.300 129.300 127.893 1.407 RESID 38 (E): HA 4.140 4.140 4.229 -0.089 RESID 38 (E): C 176.500 176.500 176.428 0.072 RESID 38 (E): CA 57.900 57.900 58.249 -0.349 RESID 38 (E): CB 31.800 31.800 30.321 1.479 RESID 39 (K): N 117.100 117.100 118.818 -1.718 RESID 39 (K): HA 4.470 4.470 4.604 -0.134 RESID 39 (K): C 173.600 173.600 174.080 -0.480 RESID 39 (K): CA 55.800 55.800 56.447 -0.646 RESID 39 (K): CB 36.500 36.500 35.104 1.396 RESID 40 (C): N 125.100 125.100 124.736 0.364 RESID 40 (C): HA 5.410 5.410 5.434 -0.024 RESID 40 (C): C 173.000 173.000 174.056 -1.056 RESID 40 (C): CA 57.100 57.100 57.204 -0.104 RESID 40 (C): CB 30.100 30.100 28.758 1.342 RESID 41 (W): N 124.300 124.300 127.092 -2.792 RESID 41 (W): HA 4.830 4.830 4.959 -0.129 RESID 41 (W): C 174.100 174.100 174.249 -0.149 RESID 41 (W): CA 56.300 56.300 56.357 -0.057 RESID 41 (W): CB 32.400 32.400 32.302 0.098 RESID 42 (W): N 123.700 123.700 127.805 -4.105 RESID 42 (W): HA 4.830 4.830 4.708 0.122 RESID 42 (W): C 178.200 178.200 176.864 1.336 RESID 42 (W): CA 57.000 57.000 56.800 0.200 RESID 42 (W): CB 31.600 31.600 30.830 0.770 RESID 43 (D): N 124.400 124.400 123.263 1.137 RESID 43 (D): HA 4.680 4.680 4.086 0.594 RESID 43 (D): C 176.300 176.300 177.221 -0.921 RESID 43 (D): CA 56.300 56.300 57.176 -0.876 RESID 43 (D): CB 40.300 40.300 40.482 -0.182 RESID 44 (E): N 119.400 119.400 117.096 2.304 RESID 44 (E): HA 4.270 4.270 4.028 0.242 RESID 44 (E): C 176.500 176.500 178.367 -1.867 RESID 44 (E): CA 57.600 57.600 58.571 -0.971 RESID 44 (E): CB 30.200 30.200 28.716 1.484 RESID 45 (D): N 118.300 118.300 119.976 -1.676 RESID 45 (D): HA 4.480 4.480 4.388 0.092 RESID 45 (D): C 175.900 175.900 177.725 -1.825 RESID 45 (D): CA 56.000 56.000 56.630 -0.630 RESID 45 (D): CB 40.200 40.200 40.860 -0.660 RESID 46 (E): N 118.200 118.200 117.748 0.452 RESID 46 (E): HA 4.460 4.460 4.370 0.090 RESID 46 (E): C 175.200 175.200 177.065 -1.865 RESID 46 (E): CA 56.600 56.600 56.497 0.103 RESID 46 (E): CB 30.800 30.800 30.541 0.258 RESID 47 (G): N 106.400 106.400 109.078 -2.678 RESID 47 (G): CA 43.600 43.600 44.261 -0.661 RESID 48 (P): HA 4.590 4.590 4.988 -0.398 RESID 48 (P): C 173.400 173.400 176.285 -2.885 RESID 48 (P): CA 63.100 63.100 63.657 -0.557 RESID 48 (P): CB 29.100 29.100 31.159 -2.059 RESID 49 (V): N 121.900 121.900 118.015 3.885 RESID 49 (V): HA 4.610 4.610 4.621 -0.011 RESID 49 (V): C 175.100 175.100 174.756 0.344 RESID 49 (V): CA 59.300 59.300 59.418 -0.118 RESID 49 (V): CB 35.500 35.500 35.592 -0.092 RESID 50 (V): N 121.700 121.700 125.403 -3.703 RESID 50 (V): HA 3.300 3.300 3.801 -0.501 RESID 50 (V): C 177.400 177.400 177.134 0.266 RESID 50 (V): CA 66.200 66.200 63.976 2.224 RESID 50 (V): CB 31.300 31.300 31.326 -0.026 RESID 51 (G): N 115.800 115.800 116.428 -0.628 RESID 51 (G): C 174.200 174.200 173.958 0.242 RESID 51 (G): CA 44.600 44.600 44.459 0.141 RESID 52 (A): N 123.000 123.000 123.241 -0.241 RESID 52 (A): HA 4.550 4.550 4.119 0.431 RESID 52 (A): C 177.300 177.300 175.271 2.029 RESID 52 (A): CA 52.800 52.800 51.874 0.925 RESID 52 (A): CB 23.100 23.100 20.535 2.565 RESID 53 (H): N 115.900 115.900 117.810 -1.910 RESID 53 (H): HA 6.020 6.020 5.518 0.502 RESID 53 (H): C 174.200 174.200 174.915 -0.715 RESID 53 (H): CA 55.200 55.200 53.497 1.703 RESID 53 (H): CB 32.100 32.100 33.329 -1.229 RESID 54 (F): N 115.800 115.800 124.690 -8.890 RESID 54 (F): HA 5.150 5.150 4.930 0.220 RESID 54 (F): C 172.600 172.600 176.118 -3.518 RESID 54 (F): CA 55.500 55.500 57.246 -1.746 RESID 54 (F): CB 41.700 41.700 39.130 2.570 RESID 55 (T): N 118.300 118.300 122.120 -3.820 RESID 55 (T): HA 4.770 4.770 4.494 0.276 RESID 55 (T): C 171.800 171.800 173.916 -2.116 RESID 55 (T): CA 61.000 61.000 62.838 -1.838 RESID 55 (T): CB 70.200 70.200 68.807 1.393 RESID 56 (G): N 110.500 110.500 114.437 -3.937 RESID 56 (G): C 171.100 171.100 172.521 -1.421 RESID 56 (G): CA 44.300 44.300 44.583 -0.283 RESID 57 (R): N 123.800 123.800 126.883 -3.083 RESID 57 (R): HA 4.660 4.660 4.440 0.220 RESID 57 (R): C 172.900 172.900 174.912 -2.012 RESID 57 (R): CA 55.300 55.300 53.803 1.497 RESID 57 (R): CB 32.500 32.500 30.417 2.083 RESID 58 (N): N 127.200 127.200 125.096 2.104 RESID 58 (N): HA 5.060 5.060 5.263 -0.203 RESID 58 (N): C 173.100 173.100 174.223 -1.123 RESID 58 (N): CA 51.900 51.900 53.382 -1.482 RESID 58 (N): CB 38.800 38.800 40.386 -1.586 RESID 59 (V): N 121.400 121.400 124.991 -3.591 RESID 59 (V): HA 4.680 4.680 4.578 0.102 RESID 59 (V): C 175.100 175.100 174.299 0.801 RESID 59 (V): CA 62.400 62.400 59.944 2.456 RESID 59 (V): CB 35.800 35.800 33.450 2.350 RESID 60 (T): N 118.000 118.000 121.590 -3.590 RESID 60 (T): HA 5.000 5.000 4.934 0.066 RESID 60 (T): CA 58.900 58.900 58.752 0.148 RESID 60 (T): CB 70.200 70.200 69.546 0.654 RESID 61 (P): HA 4.280 4.280 4.503 -0.223 RESID 61 (P): C 177.700 177.700 176.197 1.503 RESID 61 (P): CA 65.500 65.500 64.301 1.199 RESID 61 (P): CB 31.800 31.800 31.670 0.130 RESID 62 (E): N 111.700 111.700 117.571 -5.871 RESID 62 (E): HA 4.280 4.280 4.428 -0.148 RESID 62 (E): C 176.500 176.500 176.347 0.153 RESID 62 (E): CA 57.600 57.600 55.986 1.614 RESID 62 (E): CB 31.000 31.000 31.209 -0.209 RESID 63 (R): N 118.000 118.000 122.845 -4.845 RESID 63 (R): HA 4.690 4.690 4.772 -0.082 RESID 63 (R): C 174.000 174.000 174.451 -0.451 RESID 63 (R): CA 56.700 56.700 55.758 0.942 RESID 63 (R): CB 33.700 33.700 32.422 1.278 RESID 64 (T): N 120.700 120.700 118.761 1.939 RESID 64 (T): HA 5.780 5.780 5.134 0.646 RESID 64 (T): C 174.000 174.000 173.901 0.099 RESID 64 (T): CA 61.600 61.600 61.146 0.454 RESID 64 (T): CB 71.700 71.700 70.221 1.479 RESID 65 (W): N 128.000 128.000 127.855 0.145 RESID 65 (W): HA 5.170 5.170 4.799 0.371 RESID 65 (W): C 172.800 172.800 173.914 -1.114 RESID 65 (W): CA 57.300 57.300 57.134 0.166 RESID 65 (W): CB 32.900 32.900 32.839 0.061 RESID 66 (E): N 120.800 120.800 126.720 -5.920 RESID 66 (E): HA 5.590 5.590 4.681 0.909 RESID 66 (E): C 177.300 177.300 175.737 1.563 RESID 66 (E): CA 54.200 54.200 55.741 -1.541 RESID 66 (E): CB 32.700 32.700 31.481 1.219 RESID 67 (T): N 113.700 113.700 119.145 -5.445 RESID 67 (T): HA 4.750 4.750 4.836 -0.086 RESID 67 (T): C 173.300 173.300 174.208 -0.908 RESID 67 (T): CA 59.500 59.500 61.408 -1.908 RESID 67 (T): CB 71.500 71.500 70.647 0.853 RESID 68 (R): N 125.300 125.300 128.615 -3.315 RESID 68 (R): HA 4.860 4.860 5.129 -0.269 RESID 68 (R): C 175.700 175.700 176.056 -0.356 RESID 68 (R): CA 55.000 55.000 55.029 -0.029 RESID 68 (R): CB 31.700 31.700 30.534 1.166 RESID 69 (S): N 122.000 122.000 122.186 -0.186 RESID 69 (S): HA 5.570 5.570 5.067 0.503 RESID 69 (S): C 172.200 172.200 174.006 -1.806 RESID 69 (S): CA 58.000 58.000 58.562 -0.562 RESID 69 (S): CB 66.700 66.700 64.288 2.412 RESID 70 (E): N 121.900 121.900 127.838 -5.938 RESID 70 (E): HA 5.200 5.200 4.972 0.228 RESID 70 (E): C 176.000 176.000 176.212 -0.212 RESID 70 (E): CA 53.600 53.600 55.672 -2.072 RESID 70 (E): CB 34.700 34.700 31.301 3.399 RESID 71 (V): N 126.600 126.600 126.517 0.083 RESID 71 (V): HA 4.250 4.250 4.210 0.041 RESID 71 (V): C 177.600 177.600 176.724 0.876 RESID 71 (V): CA 64.800 64.800 63.867 0.933 RESID 71 (V): CB 32.200 32.200 30.501 1.699 RESID 72 (I): N 123.200 123.200 125.957 -2.757 RESID 72 (I): HA 4.730 4.730 4.279 0.451 RESID 72 (I): C 175.200 175.200 175.722 -0.522 RESID 72 (I): CA 62.000 62.000 62.553 -0.553 RESID 72 (I): CB 39.600 39.600 38.659 0.941 RESID 73 (V): N 121.700 121.700 119.041 2.659 RESID 73 (V): HA 4.200 4.200 4.343 -0.143 RESID 73 (V): C 172.000 172.000 173.460 -1.460 RESID 73 (V): CA 62.100 62.100 60.993 1.107 RESID 73 (V): CB 34.700 34.700 35.306 -0.606 RESID 74 (A): N 131.100 131.100 129.972 1.128 RESID 74 (A): HA 5.320 5.320 4.627 0.693 RESID 74 (A): C 174.900 174.900 175.784 -0.884 RESID 74 (A): CA 52.700 52.700 51.587 1.113 RESID 74 (A): CB 18.300 18.300 20.540 -2.240 RESID 75 (E): N 126.100 126.100 125.137 0.963 RESID 75 (E): HA 4.970 4.970 4.884 0.086 RESID 75 (E): CA 52.100 52.100 53.034 -0.934 RESID 75 (E): CB 31.300 31.300 30.738 0.562 RESID 76 (P): HA 2.620 2.620 4.333 -1.713 RESID 76 (P): CA 63.900 63.900 64.111 -0.211 RESID 76 (P): CB 31.900 31.900 31.930 -0.031 RESID 77 (N): HA 3.760 3.760 4.440 -0.680 RESID 77 (N): C 172.700 172.700 173.966 -1.266 RESID 77 (N): CA 55.100 55.100 53.437 1.663 RESID 77 (N): CB 36.900 36.900 38.958 -2.058 RESID 78 (R): N 115.300 115.300 121.273 -5.973 RESID 78 (R): HA 4.900 4.900 4.609 0.291 RESID 78 (R): C 176.000 176.000 173.671 2.329 RESID 78 (R): CA 58.300 58.300 57.333 0.967 RESID 78 (R): CB 34.000 34.000 32.285 1.715 RESID 79 (C): N 117.700 117.700 117.235 0.465 RESID 79 (C): HA 5.670 5.670 5.210 0.460 RESID 79 (C): C 172.200 172.200 172.224 -0.024 RESID 79 (C): CA 58.200 58.200 58.130 0.070 RESID 79 (C): CB 29.500 29.500 29.966 -0.466 RESID 80 (F): N 129.500 129.500 125.933 3.567 RESID 80 (F): HA 5.520 5.520 5.272 0.248 RESID 80 (F): C 173.400 173.400 173.942 -0.542 RESID 80 (F): CA 57.900 57.900 57.399 0.501 RESID 80 (F): CB 43.800 43.800 43.331 0.469 RESID 81 (G): N 114.500 114.500 114.895 -0.395 RESID 81 (G): C 171.900 171.900 172.297 -0.397 RESID 81 (G): CA 46.600 46.600 44.395 2.205 RESID 82 (W): N 121.700 121.700 122.535 -0.835 RESID 82 (W): HA 5.790 5.790 5.733 0.057 RESID 82 (W): C 171.500 171.500 174.238 -2.738 RESID 82 (W): CA 57.400 57.400 54.203 3.197 RESID 82 (W): CB 33.900 33.900 32.128 1.772 RESID 83 (S): N 113.600 113.600 117.156 -3.556 RESID 83 (S): HA 5.680 5.680 4.897 0.783 RESID 83 (S): C 174.500 174.500 174.523 -0.023 RESID 83 (S): CA 54.800 54.800 56.751 -1.951 RESID 83 (S): CB 66.700 66.700 64.604 2.096 RESID 84 (V): N 125.400 125.400 127.619 -2.219 RESID 84 (V): HA 4.850 4.850 4.242 0.608 RESID 84 (V): C 176.500 176.500 176.002 0.498 RESID 84 (V): CA 61.400 61.400 63.641 -2.240 RESID 84 (V): CB 34.600 34.600 30.849 3.751 RESID 85 (T): N 120.300 120.300 120.932 -0.632 RESID 85 (T): HA 3.720 3.720 3.929 -0.209 RESID 85 (T): C 173.500 173.500 175.024 -1.524 RESID 85 (T): CA 62.900 62.900 64.452 -1.552 RESID 85 (T): CB 66.600 66.600 68.904 -2.304 RESID 86 (D): N 119.000 119.000 124.112 -5.112 RESID 86 (D): HA 4.220 4.220 4.360 -0.140 RESID 86 (D): C 177.100 177.100 176.468 0.632 RESID 86 (D): CA 54.700 54.700 56.529 -1.829 RESID 86 (D): CB 39.700 39.700 41.239 -1.539 RESID 87 (G): N 103.400 103.400 105.608 -2.208 RESID 87 (G): C 175.000 175.000 172.671 2.329 RESID 87 (G): CA 45.600 45.600 44.565 1.035 RESID 88 (N): N 122.300 122.300 121.067 1.233 RESID 88 (N): HA 4.110 4.110 4.918 -0.808 RESID 88 (N): C 174.500 174.500 173.712 0.788 RESID 88 (N): CA 55.600 55.600 53.771 1.829 RESID 88 (N): CB 38.200 38.200 41.032 -2.832 RESID 89 (V): N 115.700 115.700 119.991 -4.291 RESID 89 (V): HA 4.830 4.830 4.605 0.225 RESID 89 (V): C 174.700 174.700 174.358 0.342 RESID 89 (V): CA 59.600 59.600 61.289 -1.689 RESID 89 (V): CB 37.000 37.000 34.775 2.225 RESID 90 (K): N 123.600 123.600 122.837 0.763 RESID 90 (K): HA 5.010 5.010 4.609 0.401 RESID 90 (K): C 174.100 174.100 174.119 -0.019 RESID 90 (K): CA 54.900 54.900 55.297 -0.397 RESID 90 (K): CB 36.300 36.300 36.081 0.219 RESID 91 (W): N 124.600 124.600 125.318 -0.718 RESID 91 (W): HA 5.100 5.100 4.855 0.245 RESID 91 (W): C 174.600 174.600 174.559 0.041 RESID 91 (W): CA 54.900 54.900 55.719 -0.819 RESID 91 (W): CB 30.800 30.800 32.480 -1.681 RESID 92 (I): N 118.000 118.000 120.939 -2.939 RESID 92 (I): HA 4.560 4.560 4.417 0.143 RESID 92 (I): C 176.300 176.300 174.137 2.163 RESID 92 (I): CA 60.800 60.800 59.340 1.460 RESID 92 (I): CB 42.100 42.100 39.623 2.477 RESID 93 (Y): N 127.700 127.700 128.089 -0.389 RESID 93 (Y): HA 5.850 5.850 4.917 0.933 RESID 93 (Y): C 175.300 175.300 175.478 -0.178 RESID 93 (Y): CA 57.100 57.100 56.960 0.140 RESID 93 (Y): CB 40.800 40.800 38.686 2.114 RESID 94 (S): N 117.900 117.900 119.121 -1.221 RESID 94 (S): HA 5.510 5.510 5.003 0.507 RESID 94 (S): C 172.700 172.700 173.382 -0.682 RESID 94 (S): CA 57.300 57.300 57.675 -0.375 RESID 94 (S): CB 65.600 65.600 65.042 0.558 RESID 95 (M): N 119.600 119.600 119.411 0.189 RESID 95 (M): HA 5.840 5.840 5.489 0.351 RESID 95 (M): C 173.800 173.800 174.192 -0.392 RESID 95 (M): CA 54.200 54.200 54.935 -0.736 RESID 95 (M): CB 37.400 37.400 36.203 1.196 RESID 96 (E): N 119.100 119.100 124.518 -5.418 RESID 96 (E): HA 4.970 4.970 4.883 0.087 RESID 96 (E): CA 52.900 52.900 53.116 -0.216 RESID 96 (E): CB 33.000 33.000 31.137 1.863 RESID 97 (P): HA 4.820 4.820 4.568 0.252 RESID 97 (P): C 176.300 176.300 176.258 0.042 RESID 97 (P): CA 63.100 63.100 62.707 0.393 RESID 97 (P): CB 32.700 32.700 31.317 1.383 RESID 98 (L): N 122.900 122.900 125.910 -3.010 RESID 98 (L): HA 4.530 4.530 4.340 0.191 RESID 98 (L): C 176.200 176.200 177.387 -1.187 RESID 98 (L): CA 54.200 54.200 54.154 0.046 RESID 98 (L): CB 44.100 44.100 42.770 1.330 RESID 99 (E): N 124.700 124.700 118.319 6.381 RESID 99 (E): HA 3.860 3.860 4.234 -0.374 RESID 99 (E): C 176.900 176.900 176.764 0.136 RESID 99 (E): CA 59.500 59.500 57.641 1.859 RESID 99 (E): CB 28.000 28.000 30.008 -2.008 RESID 100 (E): N 118.200 118.200 117.656 0.544 RESID 100 (E): HA 4.430 4.430 4.404 0.026 RESID 100 (E): C 176.200 176.200 176.525 -0.325 RESID 100 (E): CA 56.400 56.400 56.124 0.276 RESID 100 (E): CB 29.900 29.900 30.587 -0.687 RESID 101 (G): N 110.100 110.100 107.274 2.826 RESID 101 (G): C 174.100 174.100 172.704 1.396 RESID 101 (G): CA 45.000 45.000 45.131 -0.131 RESID 102 (T): N 120.200 120.200 117.467 2.733 RESID 102 (T): HA 4.850 4.850 4.976 -0.126 RESID 102 (T): C 172.700 172.700 174.111 -1.411 RESID 102 (T): CA 63.700 63.700 61.959 1.740 RESID 102 (T): CB 73.600 73.600 71.481 2.119 RESID 103 (V): N 125.600 125.600 128.795 -3.195 RESID 103 (V): HA 4.910 4.910 4.574 0.336 RESID 103 (V): C 175.000 175.000 175.304 -0.304 RESID 103 (V): CA 61.300 61.300 61.772 -0.472 RESID 103 (V): CB 32.700 32.700 31.191 1.509 RESID 104 (L): N 133.900 133.900 131.323 2.577 RESID 104 (L): HA 5.140 5.140 5.079 0.061 RESID 104 (L): C 173.800 173.800 175.751 -1.951 RESID 104 (L): CA 53.300 53.300 54.391 -1.091 RESID 104 (L): CB 46.100 46.100 43.302 2.798 RESID 105 (T): N 124.400 124.400 123.064 1.336 RESID 105 (T): HA 5.210 5.210 5.061 0.149 RESID 105 (T): C 173.500 173.500 173.210 0.290 RESID 105 (T): CA 61.500 61.500 61.445 0.055 RESID 105 (T): CB 71.100 71.100 70.388 0.712 RESID 106 (E): N 126.900 126.900 128.171 -1.271 RESID 106 (E): HA 5.360 5.360 5.173 0.187 RESID 106 (E): C 173.400 173.400 174.935 -1.535 RESID 106 (E): CA 54.400 54.400 54.113 0.287 RESID 106 (E): CB 32.000 32.000 31.981 0.019 RESID 107 (S): N 120.800 120.800 121.859 -1.059 RESID 107 (S): HA 5.470 5.470 4.829 0.641 RESID 107 (S): C 171.600 171.600 172.874 -1.274 RESID 107 (S): CA 56.000 56.000 57.151 -1.151 RESID 107 (S): CB 66.700 66.700 64.073 2.627 RESID 108 (W): N 124.600 124.600 130.664 -6.064 RESID 108 (W): HA 4.680 4.680 4.814 -0.134 RESID 108 (W): C 175.000 175.000 174.401 0.599 RESID 108 (W): CA 55.900 55.900 55.853 0.047 RESID 108 (W): CB 33.600 33.600 31.672 1.928 RESID 109 (E): N 127.200 127.200 124.774 2.426 RESID 109 (E): HA 4.500 4.500 4.410 0.090 RESID 109 (E): C 172.300 172.300 173.518 -1.218 RESID 109 (E): CA 54.100 54.100 54.228 -0.128 RESID 109 (E): CB 32.900 32.900 34.310 -1.410 RESID 110 (F): N 129.400 129.400 122.344 7.056 RESID 110 (F): HA 4.690 4.690 4.960 -0.270 RESID 110 (F): C 177.100 177.100 175.015 2.085 RESID 110 (F): CA 54.000 54.000 55.624 -1.624 RESID 110 (F): CB 38.500 38.500 42.548 -4.048 RESID 111 (T): N 117.800 117.800 122.658 -4.858 RESID 111 (T): HA 4.510 4.510 4.332 0.178 RESID 111 (T): CA 61.800 61.800 59.629 2.171 RESID 111 (T): CB 66.100 66.100 69.770 -3.670 RESID 113 (K): HA 3.990 3.990 4.036 -0.046 RESID 113 (K): C 179.200 179.200 179.094 0.106 RESID 114 (G): N 110.100 110.100 106.976 3.124 RESID 114 (G): CA 47.100 47.100 46.428 0.672 RESID 115 (Q): N 121.100 121.100 120.828 0.272 RESID 115 (Q): HA 4.010 4.010 4.650 -0.640 RESID 115 (Q): C 178.000 178.000 178.357 -0.357 RESID 115 (Q): CA 59.900 59.900 59.162 0.738 RESID 115 (Q): CB 29.400 29.400 28.751 0.649 RESID 116 (R): HA 4.140 4.140 4.333 -0.193 RESID 116 (R): C 177.900 177.900 178.735 -0.835 RESID 116 (R): CA 59.500 59.500 58.441 1.059 RESID 116 (R): CB 30.000 30.000 29.752 0.248 RESID 117 (F): N 120.800 120.800 121.189 -0.389 RESID 117 (F): HA 4.470 4.470 4.224 0.246 RESID 117 (F): C 178.100 178.100 176.775 1.325 RESID 117 (F): CA 61.200 61.200 61.236 -0.036 RESID 117 (F): CB 39.000 39.000 39.034 -0.034 RESID 118 (F): N 119.600 119.600 117.395 2.205 RESID 118 (F): HA 4.230 4.230 4.246 -0.016 RESID 118 (F): C 178.500 178.500 177.638 0.862 RESID 118 (F): CA 62.300 62.300 62.218 0.082 RESID 118 (F): CB 39.200 39.200 38.674 0.526 RESID 119 (H): N 120.900 120.900 118.882 2.018 RESID 119 (H): HA 4.620 4.620 4.459 0.161 RESID 119 (H): C 178.500 178.500 177.254 1.246 RESID 119 (H): CA 59.900 59.900 58.337 1.563 RESID 119 (H): CB 29.700 29.700 30.190 -0.490 RESID 120 (D): N 120.400 120.400 120.140 0.260 RESID 120 (D): HA 4.330 4.330 4.344 -0.014 RESID 120 (D): C 177.500 177.500 177.796 -0.296 RESID 120 (D): CA 57.200 57.200 56.409 0.791 RESID 120 (D): CB 40.500 40.500 41.068 -0.568 RESID 121 (K): N 118.100 118.100 118.848 -0.748 RESID 121 (K): HA 3.810 3.810 3.915 -0.105 RESID 121 (K): C 178.200 178.200 178.229 -0.029 RESID 121 (K): CA 58.100 58.100 57.356 0.744 RESID 121 (K): CB 33.200 33.200 32.111 1.089 RESID 122 (F): N 112.800 112.800 116.095 -3.295 RESID 122 (F): HA 4.680 4.680 4.487 0.193 RESID 122 (F): C 177.600 177.600 177.067 0.533 RESID 122 (F): CA 58.100 58.100 59.329 -1.229 RESID 122 (F): CB 40.000 40.000 40.474 -0.474 RESID 123 (G): N 112.200 112.200 108.757 3.443 RESID 123 (G): CA 47.300 47.300 47.159 0.141 RESID 124 (D): HA 4.580 4.580 4.509 0.071 RESID 124 (D): C 177.700 177.700 178.272 -0.572 RESID 124 (D): CA 56.800 56.800 56.506 0.294 RESID 124 (D): CB 40.100 40.100 40.857 -0.757 RESID 125 (K): N 118.400 118.400 118.515 -0.115 RESID 125 (K): HA 4.670 4.670 4.296 0.374 RESID 125 (K): C 177.100 177.100 178.136 -1.036 RESID 125 (K): CA 56.000 56.000 57.383 -1.383 RESID 125 (K): CB 32.300 32.300 32.375 -0.075 RESID 126 (S): N 116.600 116.600 116.743 -0.143 RESID 126 (S): HA 3.830 3.830 4.411 -0.581 RESID 126 (S): C 175.700 175.700 175.796 -0.096 RESID 126 (S): CA 62.700 62.700 60.597 2.103 RESID 126 (S): CB 63.000 63.000 62.651 0.348 RESID 127 (I): N 122.300 122.300 121.529 0.771 RESID 127 (I): HA 3.810 3.810 3.655 0.155 RESID 127 (I): C 178.500 178.500 177.348 1.152 RESID 127 (I): CA 65.000 65.000 64.454 0.546 RESID 127 (I): CB 36.800 36.800 37.678 -0.878 RESID 128 (E): N 120.500 120.500 119.186 1.314 RESID 128 (E): HA 4.100 4.100 3.832 0.268 RESID 128 (E): C 179.400 179.400 179.172 0.228 RESID 128 (E): CA 59.300 59.300 59.656 -0.356 RESID 128 (E): CB 29.700 29.700 29.090 0.610 RESID 129 (E): N 118.800 118.800 118.303 0.497 RESID 129 (E): HA 3.910 3.910 3.855 0.055 RESID 129 (E): C 179.900 179.900 178.967 0.933 RESID 129 (E): CA 59.000 59.000 58.867 0.133 RESID 129 (E): CB 29.200 29.200 28.677 0.523 RESID 130 (I): N 122.700 122.700 117.174 5.526 RESID 130 (I): HA 3.480 3.480 3.697 -0.217 RESID 130 (I): C 177.600 177.600 177.935 -0.335 RESID 130 (I): CA 66.400 66.400 64.445 1.955 RESID 130 (I): CB 38.300 38.300 37.435 0.865 RESID 131 (E): N 120.100 120.100 120.674 -0.574 RESID 131 (E): HA 4.390 4.390 3.917 0.473 RESID 131 (E): C 178.800 178.800 178.809 -0.009 RESID 131 (E): CA 58.600 58.600 59.244 -0.644 RESID 131 (E): CB 28.900 28.900 28.777 0.123 RESID 132 (K): N 118.300 118.300 120.021 -1.721 RESID 132 (K): HA 3.960 3.960 3.882 0.078 RESID 132 (K): C 180.400 180.400 179.236 1.164 RESID 132 (K): CA 60.300 60.300 59.376 0.924 RESID 132 (K): CB 32.700 32.700 32.395 0.305 RESID 133 (R): N 118.400 118.400 117.388 1.012 RESID 133 (R): HA 4.060 4.060 3.859 0.201 RESID 133 (R): C 178.600 178.600 178.522 0.078 RESID 133 (R): CA 58.000 58.000 58.954 -0.954 RESID 133 (R): CB 29.400 29.400 30.067 -0.667 RESID 134 (R): N 122.500 122.500 120.799 1.701 RESID 134 (R): HA 3.610 3.610 3.998 -0.388 RESID 134 (R): C 177.600 177.600 178.500 -0.900 RESID 134 (R): CA 59.400 59.400 59.222 0.178 RESID 134 (R): CB 31.000 31.000 30.127 0.873 RESID 135 (L): N 118.200 118.200 118.786 -0.586 RESID 135 (L): HA 3.810 3.810 3.898 -0.088 RESID 135 (L): C 179.700 179.700 178.569 1.131 RESID 135 (L): CA 57.700 57.700 57.357 0.343 RESID 135 (L): CB 41.400 41.400 41.574 -0.174 RESID 136 (A): N 120.400 120.400 120.672 -0.272 RESID 136 (A): HA 4.030 4.030 3.972 0.058 RESID 136 (A): C 180.500 180.500 178.379 2.121 RESID 136 (A): CA 54.700 54.700 54.505 0.195 RESID 136 (A): CB 18.100 18.100 18.192 -0.092 RESID 137 (A): N 123.200 123.200 120.100 3.100 RESID 137 (A): HA 3.900 3.900 3.867 0.033 RESID 137 (A): C 178.700 178.700 179.508 -0.808 RESID 137 (A): CA 55.300 55.300 54.391 0.909 RESID 137 (A): CB 15.800 15.800 18.360 -2.560 RESID 138 (I): N 115.400 115.400 117.850 -2.450 RESID 138 (I): HA 2.830 2.830 2.942 -0.112 RESID 138 (I): C 177.800 177.800 177.779 0.021 RESID 138 (I): CA 64.200 64.200 63.400 0.800 RESID 138 (I): CB 37.400 37.400 36.796 0.604 RESID 139 (T): N 109.500 109.500 111.564 -2.064 RESID 139 (T): HA 4.150 4.150 4.336 -0.186 RESID 139 (T): C 177.300 177.300 176.422 0.878 RESID 139 (T): CA 64.000 64.000 64.810 -0.810 RESID 139 (T): CB 69.600 69.600 69.546 0.054 RESID 140 (G): N 110.800 110.800 110.183 0.617 RESID 140 (G): C 176.700 176.700 176.014 0.686 RESID 140 (G): CA 46.800 46.800 46.756 0.044 RESID 141 (I): N 122.700 122.700 122.256 0.444 RESID 141 (I): HA 4.160 4.160 4.036 0.124 RESID 141 (I): CA 68.300 68.300 67.066 1.234 RESID 141 (I): CB 36.300 36.300 35.949 0.351 RESID 142 (P): HA 4.350 4.350 4.472 -0.122 RESID 142 (P): C 179.300 179.300 179.168 0.132 RESID 142 (P): CA 66.700 66.700 65.620 1.080 RESID 142 (P): CB 31.200 31.200 31.018 0.182 RESID 143 (E): N 113.900 113.900 119.289 -5.389 RESID 143 (E): HA 4.170 4.170 4.054 0.116 RESID 143 (E): C 179.600 179.600 178.816 0.784 RESID 143 (E): CA 59.300 59.300 59.684 -0.383 RESID 143 (E): CB 30.000 30.000 29.358 0.642 RESID 144 (T): N 119.900 119.900 117.555 2.345 RESID 144 (T): HA 4.290 4.290 4.100 0.190 RESID 144 (T): C 175.800 175.800 176.725 -0.925 RESID 144 (T): CA 67.000 67.000 66.964 0.036 RESID 144 (T): CB 69.500 69.500 68.575 0.925 RESID 145 (L): N 120.300 120.300 121.547 -1.247 RESID 145 (L): HA 3.910 3.910 4.022 -0.112 RESID 145 (L): C 178.700 178.700 178.716 -0.016 RESID 145 (L): CA 58.600 58.600 58.111 0.489 RESID 145 (L): CB 40.500 40.500 40.848 -0.348 RESID 146 (V): N 117.600 117.600 117.992 -0.392 RESID 146 (V): HA 3.680 3.680 3.734 -0.054 RESID 146 (V): C 177.700 177.700 178.145 -0.445 RESID 146 (V): CA 66.100 66.100 65.954 0.146 RESID 146 (V): CB 32.000 32.000 31.473 0.527 RESID 147 (A): N 123.600 123.600 123.594 0.006 RESID 147 (A): HA 4.230 4.230 4.008 0.223 RESID 147 (A): C 180.400 180.400 179.560 0.840 RESID 147 (A): CA 55.600 55.600 55.412 0.188 RESID 147 (A): CB 18.800 18.800 18.074 0.726 RESID 148 (I): N 119.600 119.600 118.846 0.754 RESID 148 (I): HA 3.310 3.310 3.576 -0.266 RESID 148 (I): C 177.100 177.100 178.084 -0.984 RESID 148 (I): CA 66.300 66.300 65.372 0.928 RESID 148 (I): CB 38.200 38.200 37.695 0.505 RESID 149 (Q): N 119.200 119.200 119.628 -0.428 RESID 149 (Q): HA 3.670 3.670 3.817 -0.147 RESID 149 (Q): C 178.000 178.000 178.041 -0.041 RESID 149 (Q): CA 60.100 60.100 59.485 0.615 RESID 149 (Q): CB 29.600 29.600 28.696 0.904 RESID 150 (R): N 120.500 120.500 119.642 0.858 RESID 150 (R): HA 4.050 4.050 4.326 -0.276 RESID 150 (R): C 179.000 179.000 178.955 0.045 RESID 150 (R): CA 59.300 59.300 59.053 0.246 RESID 150 (R): CB 30.000 30.000 30.175 -0.175 RESID 151 (I): N 119.100 119.100 120.457 -1.357 RESID 151 (I): HA 3.650 3.650 3.799 -0.149 RESID 151 (I): C 178.500 178.500 177.361 1.139 RESID 151 (I): CA 65.300 65.300 64.181 1.119 RESID 151 (I): CB 39.000 39.000 38.068 0.932 RESID 152 (L): N 117.100 117.100 119.905 -2.805 RESID 152 (L): HA 4.080 4.080 3.941 0.139 RESID 152 (L): C 178.700 178.700 178.793 -0.093 RESID 152 (L): CA 57.000 57.000 57.566 -0.566 RESID 152 (L): CB 42.900 42.900 41.590 1.310 RESID 153 (E): N 117.800 117.800 119.882 -2.082 RESID 153 (E): HA 4.170 4.170 3.973 0.197 RESID 153 (E): C 178.300 178.300 179.144 -0.844 RESID 153 (E): CA 58.700 58.700 59.501 -0.801 RESID 153 (E): CB 29.300 29.300 29.591 -0.291 RESID 154 (V): N 119.500 119.500 119.049 0.451 RESID 154 (V): HA 4.000 4.000 3.520 0.480 RESID 154 (V): C 177.500 177.500 177.550 -0.050 RESID 154 (V): CA 64.700 64.700 65.782 -1.082 RESID 154 (V): CB 32.200 32.200 31.709 0.491 RESID 155 (E): N 121.300 121.300 120.075 1.225 RESID 155 (E): HA 4.180 4.180 3.609 0.571 RESID 155 (E): C 177.600 177.600 178.617 -1.017 RESID 155 (E): CA 58.000 58.000 58.908 -0.908 RESID 155 (E): CB 29.700 29.700 29.248 0.452 RESID 156 (L): N 120.800 120.800 117.547 3.253 RESID 156 (L): HA 4.230 4.230 4.192 0.038 RESID 156 (L): C 178.000 178.000 178.511 -0.511 RESID 156 (L): CA 56.200 56.200 56.815 -0.615 RESID 156 (L): CB 42.300 42.300 42.125 0.175 RESID 157 (E): N 119.700 119.700 118.914 0.786 RESID 157 (E): HA 4.130 4.130 4.292 -0.162 RESID 157 (E): C 177.000 177.000 176.634 0.366 RESID 157 (E): CA 57.400 57.400 56.540 0.860 RESID 157 (E): CB 29.800 29.800 31.492 -1.692 RESID 158 (H): N 117.700 117.700 115.412 2.288 RESID 158 (H): HA 4.630 4.630 4.170 0.460 RESID 158 (H): C 173.900 173.900 173.699 0.201 RESID 158 (H): CA 56.000 56.000 56.316 -0.316 RESID 158 (H): CB 30.000 30.000 29.215 0.785 RESID 159 (H): N 125.200 125.200 117.618 7.582 RESID 159 (H): HA 4.440 4.440 4.462 -0.022 RESID 159 (H): CA 57.300 57.300 56.611 0.689 RESID 159 (H): CB 28.800 28.800 29.954 -1.155 N HA C CA CB H RESID 3 (K): ----- 0.260 -1.467 -0.256 0.500 ----- RESID 4 (S): -0.278 -0.031 -1.500 -1.193 0.544 ----- RESID 5 (L): 2.519 0.056 0.922 0.045 2.691 ----- RESID 6 (T): -5.488 0.643 1.403 -2.355 1.304 ----- RESID 7 (F): -4.636 -0.129 -0.759 2.701 0.188 ----- RESID 8 (E): -0.297 0.508 -1.587 0.488 0.558 ----- RESID 9 (D): -2.440 0.022 -0.272 -0.305 0.605 ----- RESID 10 (S): -3.035 0.263 -0.556 0.403 1.887 ----- RESID 11 (I): 0.449 0.070 -2.181 0.637 1.273 ----- RESID 12 (N): -0.661 0.519 0.182 -0.603 0.116 ----- RESID 13 (I): -2.825 0.193 0.177 0.124 1.769 ----- RESID 14 (A): 4.489 0.390 -1.053 -0.692 -1.163 ----- RESID 15 (A): -2.540 0.046 ----- -0.518 0.445 ----- RESID 16 (P): ----- 0.054 1.892 -0.787 0.349 ----- RESID 17 (I): 1.880 0.247 -0.844 0.812 0.390 ----- RESID 18 (N): 0.442 0.297 0.877 -0.457 -0.272 ----- RESID 19 (Q): 0.600 -0.067 0.499 -0.225 0.102 ----- RESID 20 (V): -0.091 -0.257 -0.319 -0.305 -0.643 ----- RESID 21 (Y): -2.116 -0.678 1.186 1.814 -0.211 ----- RESID 22 (A): -0.315 -0.350 -0.596 0.558 -0.513 ----- RESID 23 (L): -1.400 -0.154 -1.629 2.597 1.189 ----- RESID 24 (V): 9.045 -0.542 -0.230 -0.178 -1.414 ----- RESID 25 (S): -5.641 -2.069 ----- 0.261 -0.367 ----- RESID 26 (D): ----- 0.310 -1.224 -2.168 -2.763 ----- RESID 27 (I): 8.495 -0.628 2.806 0.775 -0.289 ----- RESID 28 (T): -4.919 0.028 2.023 0.279 1.063 ----- RESID 29 (R): -6.148 -0.360 ----- 1.441 -0.821 ----- RESID 30 (T): ----- 1.338 -0.927 4.399 1.365 ----- RESID 31 (G): -6.694 ----- 2.130 1.010 ----- ----- RESID 32 (E): -2.938 -0.189 -0.065 3.059 0.714 ----- RESID 33 (W): -9.741 0.640 -0.974 -2.787 2.315 ----- RESID 34 (S): 3.523 0.031 ----- -1.749 -1.994 ----- RESID 35 (P): ----- -0.186 0.219 0.400 0.588 ----- RESID 36 (V): 0.134 -0.287 -2.004 0.149 0.711 ----- RESID 37 (C): 0.209 -0.090 -1.051 0.331 0.232 ----- RESID 38 (E): 1.407 -0.089 0.072 -0.349 1.479 ----- RESID 39 (K): -1.718 -0.134 -0.480 -0.646 1.396 ----- RESID 40 (C): 0.364 -0.024 -1.056 -0.104 1.342 ----- RESID 41 (W): -2.792 -0.129 -0.149 -0.057 0.098 ----- RESID 42 (W): -4.105 0.122 1.336 0.200 0.770 ----- RESID 43 (D): 1.137 0.594 -0.921 -0.876 -0.182 ----- RESID 44 (E): 2.304 0.242 -1.867 -0.971 1.484 ----- RESID 45 (D): -1.676 0.092 -1.825 -0.630 -0.660 ----- RESID 46 (E): 0.452 0.090 -1.865 0.103 0.258 ----- RESID 47 (G): -2.678 ----- ----- -0.661 ----- ----- RESID 48 (P): ----- -0.398 -2.885 -0.557 -2.059 ----- RESID 49 (V): 3.885 -0.011 0.344 -0.118 -0.092 ----- RESID 50 (V): -3.703 -0.501 0.266 2.224 -0.026 ----- RESID 51 (G): -0.628 ----- 0.242 0.141 ----- ----- RESID 52 (A): -0.241 0.431 2.029 0.925 2.565 ----- RESID 53 (H): -1.910 0.502 -0.715 1.703 -1.229 ----- RESID 54 (F): -8.890 0.220 -3.518 -1.746 2.570 ----- RESID 55 (T): -3.820 0.276 -2.116 -1.838 1.393 ----- RESID 56 (G): -3.937 ----- -1.421 -0.283 ----- ----- RESID 57 (R): -3.083 0.220 -2.012 1.497 2.083 ----- RESID 58 (N): 2.104 -0.203 -1.123 -1.482 -1.586 ----- RESID 59 (V): -3.591 0.102 0.801 2.456 2.350 ----- RESID 60 (T): -3.590 0.066 ----- 0.148 0.654 ----- RESID 61 (P): ----- -0.223 1.503 1.199 0.130 ----- RESID 62 (E): -5.871 -0.148 0.153 1.614 -0.209 ----- RESID 63 (R): -4.845 -0.082 -0.451 0.942 1.278 ----- RESID 64 (T): 1.939 0.646 0.099 0.454 1.479 ----- RESID 65 (W): 0.145 0.371 -1.114 0.166 0.061 ----- RESID 66 (E): -5.920 0.909 1.563 -1.541 1.219 ----- RESID 67 (T): -5.445 -0.086 -0.908 -1.908 0.853 ----- RESID 68 (R): -3.315 -0.269 -0.356 -0.029 1.166 ----- RESID 69 (S): -0.186 0.503 -1.806 -0.562 2.412 ----- RESID 70 (E): -5.938 0.228 -0.212 -2.072 3.399 ----- RESID 71 (V): 0.083 0.041 0.876 0.933 1.699 ----- RESID 72 (I): -2.757 0.451 -0.522 -0.553 0.941 ----- RESID 73 (V): 2.659 -0.143 -1.460 1.107 -0.606 ----- RESID 74 (A): 1.128 0.693 -0.884 1.113 -2.240 ----- RESID 75 (E): 0.963 0.086 ----- -0.934 0.562 ----- RESID 76 (P): ----- -1.713 ----- -0.211 -0.031 ----- RESID 77 (N): ----- -0.680 -1.266 1.663 -2.058 ----- RESID 78 (R): -5.973 0.291 2.329 0.967 1.715 ----- RESID 79 (C): 0.465 0.460 -0.024 0.070 -0.466 ----- RESID 80 (F): 3.567 0.248 -0.542 0.501 0.469 ----- RESID 81 (G): -0.395 ----- -0.397 2.205 ----- ----- RESID 82 (W): -0.835 0.057 -2.738 3.197 1.772 ----- RESID 83 (S): -3.556 0.783 -0.023 -1.951 2.096 ----- RESID 84 (V): -2.219 0.608 0.498 -2.240 3.751 ----- RESID 85 (T): -0.632 -0.209 -1.524 -1.552 -2.304 ----- RESID 86 (D): -5.112 -0.140 0.632 -1.829 -1.539 ----- RESID 87 (G): -2.208 ----- 2.329 1.035 ----- ----- RESID 88 (N): 1.233 -0.808 0.788 1.829 -2.832 ----- RESID 89 (V): -4.291 0.225 0.342 -1.689 2.225 ----- RESID 90 (K): 0.763 0.401 -0.019 -0.397 0.219 ----- RESID 91 (W): -0.718 0.245 0.041 -0.819 -1.681 ----- RESID 92 (I): -2.939 0.143 2.163 1.460 2.477 ----- RESID 93 (Y): -0.389 0.933 -0.178 0.140 2.114 ----- RESID 94 (S): -1.221 0.507 -0.682 -0.375 0.558 ----- RESID 95 (M): 0.189 0.351 -0.392 -0.736 1.196 ----- RESID 96 (E): -5.418 0.087 ----- -0.216 1.863 ----- RESID 97 (P): ----- 0.252 0.042 0.393 1.383 ----- RESID 98 (L): -3.010 0.191 -1.187 0.046 1.330 ----- RESID 99 (E): 6.381 -0.374 0.136 1.859 -2.008 ----- RESID 100 (E): 0.544 0.026 -0.325 0.276 -0.687 ----- RESID 101 (G): 2.826 ----- 1.396 -0.131 ----- ----- RESID 102 (T): 2.733 -0.126 -1.411 1.740 2.119 ----- RESID 103 (V): -3.195 0.336 -0.304 -0.472 1.509 ----- RESID 104 (L): 2.577 0.061 -1.951 -1.091 2.798 ----- RESID 105 (T): 1.336 0.149 0.290 0.055 0.712 ----- RESID 106 (E): -1.271 0.187 -1.535 0.287 0.019 ----- RESID 107 (S): -1.059 0.641 -1.274 -1.151 2.627 ----- RESID 108 (W): -6.064 -0.134 0.599 0.047 1.928 ----- RESID 109 (E): 2.426 0.090 -1.218 -0.128 -1.410 ----- RESID 110 (F): 7.056 -0.270 2.085 -1.624 -4.048 ----- RESID 111 (T): -4.858 0.178 ----- 2.171 -3.670 ----- RESID 113 (K): ----- -0.046 0.106 ----- ----- ----- RESID 114 (G): 3.124 ----- ----- 0.672 ----- ----- RESID 115 (Q): 0.272 -0.640 -0.357 0.738 0.649 ----- RESID 116 (R): ----- -0.193 -0.835 1.059 0.248 ----- RESID 117 (F): -0.389 0.246 1.325 -0.036 -0.034 ----- RESID 118 (F): 2.205 -0.016 0.862 0.082 0.526 ----- RESID 119 (H): 2.018 0.161 1.246 1.563 -0.490 ----- RESID 120 (D): 0.260 -0.014 -0.296 0.791 -0.568 ----- RESID 121 (K): -0.748 -0.105 -0.029 0.744 1.089 ----- RESID 122 (F): -3.295 0.193 0.533 -1.229 -0.474 ----- RESID 123 (G): 3.443 ----- ----- 0.141 ----- ----- RESID 124 (D): ----- 0.071 -0.572 0.294 -0.757 ----- RESID 125 (K): -0.115 0.374 -1.036 -1.383 -0.075 ----- RESID 126 (S): -0.143 -0.581 -0.096 2.103 0.348 ----- RESID 127 (I): 0.771 0.155 1.152 0.546 -0.878 ----- RESID 128 (E): 1.314 0.268 0.228 -0.356 0.610 ----- RESID 129 (E): 0.497 0.055 0.933 0.133 0.523 ----- RESID 130 (I): 5.526 -0.217 -0.335 1.955 0.865 ----- RESID 131 (E): -0.574 0.473 -0.009 -0.644 0.123 ----- RESID 132 (K): -1.721 0.078 1.164 0.924 0.305 ----- RESID 133 (R): 1.012 0.201 0.078 -0.954 -0.667 ----- RESID 134 (R): 1.701 -0.388 -0.900 0.178 0.873 ----- RESID 135 (L): -0.586 -0.088 1.131 0.343 -0.174 ----- RESID 136 (A): -0.272 0.058 2.121 0.195 -0.092 ----- RESID 137 (A): 3.100 0.033 -0.808 0.909 -2.560 ----- RESID 138 (I): -2.450 -0.112 0.021 0.800 0.604 ----- RESID 139 (T): -2.064 -0.186 0.878 -0.810 0.054 ----- RESID 140 (G): 0.617 ----- 0.686 0.044 ----- ----- RESID 141 (I): 0.444 0.124 ----- 1.234 0.351 ----- RESID 142 (P): ----- -0.122 0.132 1.080 0.182 ----- RESID 143 (E): -5.389 0.116 0.784 -0.383 0.642 ----- RESID 144 (T): 2.345 0.190 -0.925 0.036 0.925 ----- RESID 145 (L): -1.247 -0.112 -0.016 0.489 -0.348 ----- RESID 146 (V): -0.392 -0.054 -0.445 0.146 0.527 ----- RESID 147 (A): 0.006 0.223 0.840 0.188 0.726 ----- RESID 148 (I): 0.754 -0.266 -0.984 0.928 0.505 ----- RESID 149 (Q): -0.428 -0.147 -0.041 0.615 0.904 ----- RESID 150 (R): 0.858 -0.276 0.045 0.246 -0.175 ----- RESID 151 (I): -1.357 -0.149 1.139 1.119 0.932 ----- RESID 152 (L): -2.805 0.139 -0.093 -0.566 1.310 ----- RESID 153 (E): -2.082 0.197 -0.844 -0.801 -0.291 ----- RESID 154 (V): 0.451 0.480 -0.050 -1.082 0.491 ----- RESID 155 (E): 1.225 0.571 -1.017 -0.908 0.452 ----- RESID 156 (L): 3.253 0.038 -0.511 -0.615 0.175 ----- RESID 157 (E): 0.786 -0.162 0.366 0.860 -1.692 ----- RESID 158 (H): 2.288 0.460 0.201 -0.316 0.785 ----- RESID 159 (H): 7.582 -0.022 ----- 0.689 -1.155 ----- DATA CS_STAT_INFO N RMS: 3.292 ppm Count: 142 Average Difference: 0.676 +/- 3.233 ppm DATA CS_STAT_INFO HA RMS: 0.421 ppm Count: 157 Average Difference: -0.060 +/- 0.418 ppm DATA CS_STAT_INFO C RMS: 1.166 ppm Count: 142 Average Difference: 0.161 +/- 1.159 ppm DATA CS_STAT_INFO CA RMS: 1.189 ppm Count: 156 Average Difference: -0.138 +/- 1.185 ppm DATA CS_STAT_INFO CB RMS: 1.394 ppm Count: 146 Average Difference: -0.364 +/- 1.351 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.400 4.400 4.430 -0.030 RESID 2 (P): CA 62.400 62.400 63.045 -0.645 RESID 2 (P): CB 32.800 32.800 31.549 1.251 RESID 3 (K): HA 4.480 4.480 4.305 0.175 RESID 3 (K): C 176.600 176.600 175.821 0.779 RESID 3 (K): CA 55.900 55.900 55.757 0.143 RESID 3 (K): CB 34.200 34.200 33.102 1.098 RESID 4 (S): N 117.800 117.800 114.409 3.391 RESID 4 (S): HA 4.220 4.220 4.609 -0.389 RESID 4 (S): C 174.100 174.100 174.148 -0.048 RESID 4 (S): CA 59.700 59.700 58.315 1.385 RESID 4 (S): CB 63.700 63.700 64.504 -0.804 RESID 5 (L): N 124.700 124.700 123.543 1.157 RESID 5 (L): HA 4.800 4.800 4.551 0.249 RESID 5 (L): C 175.500 175.500 174.350 1.150 RESID 5 (L): CA 54.000 54.000 55.135 -1.135 RESID 5 (L): CB 43.200 43.200 44.947 -1.747 RESID 6 (T): N 111.200 111.200 117.903 -6.703 RESID 6 (T): HA 5.620 5.620 4.728 0.892 RESID 6 (T): C 174.500 174.500 172.471 2.029 RESID 6 (T): CA 59.700 59.700 61.877 -2.177 RESID 6 (T): CB 73.000 73.000 70.086 2.914 RESID 7 (F): N 120.700 120.700 124.343 -3.643 RESID 7 (F): HA 4.750 4.750 5.034 -0.284 RESID 7 (F): C 172.100 172.100 173.550 -1.450 RESID 7 (F): CA 59.300 59.300 56.879 2.421 RESID 7 (F): CB 43.500 43.500 43.399 0.101 RESID 8 (E): N 122.100 122.100 119.343 2.757 RESID 8 (E): HA 5.380 5.380 5.077 0.303 RESID 8 (E): C 172.500 172.500 175.152 -2.652 RESID 8 (E): CA 54.500 54.500 54.607 -0.107 RESID 8 (E): CB 33.500 33.500 33.169 0.331 RESID 9 (D): N 117.400 117.400 118.532 -1.132 RESID 9 (D): HA 4.820 4.820 4.910 -0.090 RESID 9 (D): C 173.500 173.500 173.907 -0.407 RESID 9 (D): CA 53.100 53.100 53.993 -0.893 RESID 9 (D): CB 45.100 45.100 44.663 0.437 RESID 10 (S): N 113.600 113.600 116.631 -3.031 RESID 10 (S): HA 5.990 5.990 5.677 0.313 RESID 10 (S): C 172.600 172.600 173.206 -0.606 RESID 10 (S): CA 57.300 57.300 57.372 -0.072 RESID 10 (S): CB 68.100 68.100 66.049 2.051 RESID 11 (I): N 122.700 122.700 122.848 -0.148 RESID 11 (I): HA 4.520 4.520 4.391 0.129 RESID 11 (I): C 171.300 171.300 172.906 -1.606 RESID 11 (I): CA 61.000 61.000 60.489 0.511 RESID 11 (I): CB 43.400 43.400 41.953 1.446 RESID 12 (N): N 124.600 124.600 124.456 0.144 RESID 12 (N): HA 5.280 5.280 5.101 0.179 RESID 12 (N): C 174.700 174.700 174.966 -0.266 RESID 12 (N): CA 52.300 52.300 52.489 -0.189 RESID 12 (N): CB 38.600 38.600 38.969 -0.369 RESID 13 (I): N 122.900 122.900 126.126 -3.226 RESID 13 (I): HA 4.450 4.450 4.224 0.226 RESID 13 (I): C 175.300 175.300 175.332 -0.032 RESID 13 (I): CA 60.300 60.300 59.984 0.316 RESID 13 (I): CB 41.600 41.600 39.648 1.952 RESID 14 (A): N 136.600 136.600 131.417 5.183 RESID 14 (A): HA 4.700 4.700 4.522 0.178 RESID 14 (A): C 175.100 175.100 176.268 -1.168 RESID 14 (A): CA 51.000 51.000 51.818 -0.818 RESID 14 (A): CB 16.300 16.300 17.488 -1.188 RESID 15 (A): N 122.100 122.100 125.473 -3.373 RESID 15 (A): HA 4.760 4.760 4.699 0.061 RESID 15 (A): CA 50.000 50.000 50.624 -0.624 RESID 15 (A): CB 21.100 21.100 20.741 0.358 RESID 16 (P): HA 4.610 4.610 4.607 0.003 RESID 16 (P): C 179.200 179.200 177.354 1.846 RESID 16 (P): CA 62.100 62.100 62.745 -0.645 RESID 16 (P): CB 33.100 33.100 33.091 0.009 RESID 17 (I): N 124.400 124.400 121.537 2.863 RESID 17 (I): HA 3.990 3.990 3.674 0.316 RESID 17 (I): C 175.800 175.800 176.857 -1.057 RESID 17 (I): CA 65.700 65.700 64.787 0.913 RESID 17 (I): CB 38.700 38.700 38.287 0.413 RESID 18 (N): N 117.200 117.200 117.131 0.069 RESID 18 (N): HA 4.690 4.690 4.304 0.386 RESID 18 (N): C 178.700 178.700 177.583 1.117 RESID 18 (N): CA 55.800 55.800 56.878 -1.078 RESID 18 (N): CB 37.100 37.100 37.433 -0.333 RESID 19 (Q): N 120.300 120.300 119.735 0.565 RESID 19 (Q): HA 4.120 4.120 4.101 0.018 RESID 19 (Q): C 178.500 178.500 177.968 0.532 RESID 19 (Q): CA 58.300 58.300 58.479 -0.179 RESID 19 (Q): CB 28.300 28.300 28.210 0.090 RESID 20 (V): N 120.300 120.300 119.959 0.341 RESID 20 (V): HA 3.450 3.450 3.646 -0.196 RESID 20 (V): C 177.500 177.500 177.871 -0.371 RESID 20 (V): CA 66.200 66.200 66.851 -0.651 RESID 20 (V): CB 30.900 30.900 31.604 -0.704 RESID 21 (Y): N 118.800 118.800 120.084 -1.284 RESID 21 (Y): HA 3.580 3.580 4.101 -0.521 RESID 21 (Y): C 177.800 177.800 175.952 1.848 RESID 21 (Y): CA 62.900 62.900 60.956 1.944 RESID 21 (Y): CB 38.400 38.400 38.475 -0.075 RESID 22 (A): N 120.400 120.400 119.783 0.617 RESID 22 (A): HA 3.760 3.760 3.934 -0.174 RESID 22 (A): C 178.000 178.000 179.229 -1.229 RESID 22 (A): CA 54.700 54.700 54.101 0.599 RESID 22 (A): CB 18.500 18.500 18.767 -0.267 RESID 23 (L): N 116.400 116.400 118.578 -2.178 RESID 23 (L): HA 4.230 4.230 4.089 0.141 RESID 23 (L): C 177.200 177.200 179.077 -1.877 RESID 23 (L): CA 58.000 58.000 56.697 1.303 RESID 23 (L): CB 42.400 42.400 41.136 1.264 RESID 24 (V): N 128.600 128.600 114.048 14.552 RESID 24 (V): HA 3.360 3.360 3.615 -0.255 RESID 24 (V): C 175.200 175.200 176.015 -0.815 RESID 24 (V): CA 64.300 64.300 64.197 0.103 RESID 24 (V): CB 30.800 30.800 30.615 0.185 RESID 25 (S): N 108.500 108.500 113.861 -5.361 RESID 25 (S): HA 2.520 2.520 4.285 -1.765 RESID 25 (S): CA 58.200 58.200 56.996 1.204 RESID 25 (S): CB 63.600 63.600 63.155 0.445 RESID 26 (D): HA 4.910 4.910 4.435 0.475 RESID 26 (D): C 175.500 175.500 176.566 -1.066 RESID 26 (D): CA 51.200 51.200 53.810 -2.610 RESID 26 (D): CB 38.100 38.100 39.120 -1.020 RESID 27 (I): N 123.500 123.500 117.878 5.622 RESID 27 (I): HA 3.390 3.390 4.482 -1.092 RESID 27 (I): C 178.900 178.900 176.924 1.976 RESID 27 (I): CA 61.700 61.700 61.503 0.197 RESID 27 (I): CB 36.600 36.600 39.029 -2.429 RESID 28 (T): N 112.500 112.500 114.257 -1.757 RESID 28 (T): HA 4.350 4.350 2.793 1.557 RESID 28 (T): C 176.500 176.500 175.667 0.833 RESID 28 (T): CA 64.000 64.000 63.934 0.066 RESID 28 (T): CB 68.600 68.600 68.183 0.417 RESID 29 (R): N 121.100 121.100 122.629 -1.529 RESID 29 (R): HA 4.280 4.280 4.067 0.213 RESID 29 (R): CA 56.200 56.200 55.254 0.946 RESID 29 (R): CB 30.600 30.600 28.398 2.202 RESID 30 (T): HA 5.870 5.870 3.909 1.961 RESID 30 (T): C 174.000 174.000 174.695 -0.695 RESID 30 (T): CA 66.000 66.000 63.676 2.324 RESID 30 (T): CB 69.400 69.400 67.441 1.959 RESID 31 (G): N 106.200 106.200 109.538 -3.338 RESID 31 (G): C 175.200 175.200 173.965 1.235 RESID 31 (G): CA 46.200 46.200 46.406 -0.206 RESID 32 (E): N 118.400 118.400 122.493 -4.093 RESID 32 (E): HA 3.970 3.970 4.512 -0.542 RESID 32 (E): C 177.500 177.500 176.463 1.037 RESID 32 (E): CA 58.800 58.800 54.796 4.004 RESID 32 (E): CB 29.800 29.800 30.560 -0.760 RESID 33 (W): N 113.200 113.200 119.809 -6.609 RESID 33 (W): HA 4.940 4.940 4.320 0.620 RESID 33 (W): C 175.300 175.300 175.872 -0.572 RESID 33 (W): CA 56.400 56.400 58.573 -2.173 RESID 33 (W): CB 30.600 30.600 27.463 3.136 RESID 34 (S): N 118.600 118.600 114.836 3.764 RESID 34 (S): HA 4.930 4.930 5.035 -0.105 RESID 34 (S): CA 54.700 54.700 55.820 -1.120 RESID 34 (S): CB 63.000 63.000 64.586 -1.586 RESID 35 (P): HA 4.460 4.460 4.636 -0.176 RESID 35 (P): C 177.100 177.100 176.809 0.291 RESID 35 (P): CA 64.500 64.500 63.303 1.196 RESID 35 (P): CB 32.300 32.300 31.785 0.515 RESID 36 (V): N 113.900 113.900 114.198 -0.298 RESID 36 (V): HA 4.100 4.100 4.287 -0.187 RESID 36 (V): C 174.200 174.200 176.021 -1.821 RESID 36 (V): CA 62.900 62.900 63.432 -0.532 RESID 36 (V): CB 32.500 32.500 31.237 1.263 RESID 37 (C): N 121.000 121.000 118.346 2.654 RESID 37 (C): HA 4.460 4.460 4.941 -0.481 RESID 37 (C): C 173.600 173.600 175.947 -2.347 RESID 37 (C): CA 58.500 58.500 56.833 1.667 RESID 37 (C): CB 27.000 27.000 26.684 0.316 RESID 38 (E): N 129.300 129.300 127.244 2.056 RESID 38 (E): HA 4.140 4.140 4.092 0.048 RESID 38 (E): C 176.500 176.500 176.557 -0.057 RESID 38 (E): CA 57.900 57.900 58.975 -1.075 RESID 38 (E): CB 31.800 31.800 30.140 1.660 RESID 39 (K): N 117.100 117.100 119.114 -2.014 RESID 39 (K): HA 4.470 4.470 4.517 -0.047 RESID 39 (K): C 173.600 173.600 174.397 -0.797 RESID 39 (K): CA 55.800 55.800 55.374 0.426 RESID 39 (K): CB 36.500 36.500 34.047 2.453 RESID 40 (C): N 125.100 125.100 123.715 1.385 RESID 40 (C): HA 5.410 5.410 4.995 0.415 RESID 40 (C): C 173.000 173.000 173.736 -0.736 RESID 40 (C): CA 57.100 57.100 57.083 0.017 RESID 40 (C): CB 30.100 30.100 27.203 2.897 RESID 41 (W): N 124.300 124.300 128.122 -3.822 RESID 41 (W): HA 4.830 4.830 4.435 0.395 RESID 41 (W): C 174.100 174.100 174.282 -0.182 RESID 41 (W): CA 56.300 56.300 55.605 0.695 RESID 41 (W): CB 32.400 32.400 31.562 0.838 RESID 42 (W): N 123.700 123.700 128.506 -4.806 RESID 42 (W): HA 4.830 4.830 4.959 -0.129 RESID 42 (W): C 178.200 178.200 175.331 2.869 RESID 42 (W): CA 57.000 57.000 55.508 1.492 RESID 42 (W): CB 31.600 31.600 30.394 1.206 RESID 43 (D): N 124.400 124.400 124.694 -0.294 RESID 43 (D): HA 4.680 4.680 3.925 0.755 RESID 43 (D): C 176.300 176.300 176.811 -0.511 RESID 43 (D): CA 56.300 56.300 55.770 0.530 RESID 43 (D): CB 40.300 40.300 41.038 -0.738 RESID 44 (E): N 119.400 119.400 119.758 -0.358 RESID 44 (E): HA 4.270 4.270 4.054 0.216 RESID 44 (E): C 176.500 176.500 178.140 -1.640 RESID 44 (E): CA 57.600 57.600 59.410 -1.810 RESID 44 (E): CB 30.200 30.200 29.426 0.774 RESID 45 (D): N 118.300 118.300 118.096 0.204 RESID 45 (D): HA 4.480 4.480 4.378 0.102 RESID 45 (D): C 175.900 175.900 178.035 -2.135 RESID 45 (D): CA 56.000 56.000 56.384 -0.384 RESID 45 (D): CB 40.200 40.200 40.975 -0.775 RESID 46 (E): N 118.200 118.200 118.182 0.018 RESID 46 (E): HA 4.460 4.460 4.220 0.240 RESID 46 (E): C 175.200 175.200 177.005 -1.805 RESID 46 (E): CA 56.600 56.600 56.969 -0.369 RESID 46 (E): CB 30.800 30.800 30.890 -0.090 RESID 47 (G): N 106.400 106.400 106.896 -0.496 RESID 47 (G): CA 43.600 43.600 44.474 -0.874 RESID 48 (P): HA 4.590 4.590 4.761 -0.171 RESID 48 (P): C 173.400 173.400 175.634 -2.234 RESID 48 (P): CA 63.100 63.100 63.116 -0.016 RESID 48 (P): CB 29.100 29.100 30.787 -1.687 RESID 49 (V): N 121.900 121.900 117.379 4.521 RESID 49 (V): HA 4.610 4.610 4.658 -0.048 RESID 49 (V): C 175.100 175.100 175.653 -0.553 RESID 49 (V): CA 59.300 59.300 58.089 1.211 RESID 49 (V): CB 35.500 35.500 34.395 1.105 RESID 50 (V): N 121.700 121.700 121.540 0.160 RESID 50 (V): HA 3.300 3.300 3.963 -0.663 RESID 50 (V): C 177.400 177.400 176.648 0.752 RESID 50 (V): CA 66.200 66.200 63.523 2.677 RESID 50 (V): CB 31.300 31.300 30.367 0.932 RESID 51 (G): N 115.800 115.800 116.323 -0.523 RESID 51 (G): C 174.200 174.200 172.932 1.268 RESID 51 (G): CA 44.600 44.600 44.989 -0.389 RESID 52 (A): N 123.000 123.000 123.746 -0.746 RESID 52 (A): HA 4.550 4.550 4.728 -0.178 RESID 52 (A): C 177.300 177.300 175.272 2.028 RESID 52 (A): CA 52.800 52.800 51.359 1.441 RESID 52 (A): CB 23.100 23.100 21.267 1.833 RESID 53 (H): N 115.900 115.900 122.459 -6.559 RESID 53 (H): HA 6.020 6.020 5.550 0.470 RESID 53 (H): C 174.200 174.200 174.056 0.144 RESID 53 (H): CA 55.200 55.200 53.430 1.770 RESID 53 (H): CB 32.100 32.100 29.864 2.236 RESID 54 (F): N 115.800 115.800 124.631 -8.831 RESID 54 (F): HA 5.150 5.150 5.171 -0.021 RESID 54 (F): C 172.600 172.600 175.421 -2.821 RESID 54 (F): CA 55.500 55.500 56.722 -1.222 RESID 54 (F): CB 41.700 41.700 40.831 0.869 RESID 55 (T): N 118.300 118.300 120.458 -2.158 RESID 55 (T): HA 4.770 4.770 4.941 -0.171 RESID 55 (T): C 171.800 171.800 174.132 -2.332 RESID 55 (T): CA 61.000 61.000 61.910 -0.909 RESID 55 (T): CB 70.200 70.200 69.737 0.463 RESID 56 (G): N 110.500 110.500 114.621 -4.121 RESID 56 (G): C 171.100 171.100 172.398 -1.298 RESID 56 (G): CA 44.300 44.300 44.080 0.220 RESID 57 (R): N 123.800 123.800 127.178 -3.378 RESID 57 (R): HA 4.660 4.660 4.391 0.269 RESID 57 (R): C 172.900 172.900 174.628 -1.728 RESID 57 (R): CA 55.300 55.300 54.164 1.136 RESID 57 (R): CB 32.500 32.500 31.003 1.497 RESID 58 (N): N 127.200 127.200 125.052 2.148 RESID 58 (N): HA 5.060 5.060 5.593 -0.533 RESID 58 (N): C 173.100 173.100 173.341 -0.241 RESID 58 (N): CA 51.900 51.900 52.672 -0.772 RESID 58 (N): CB 38.800 38.800 41.586 -2.786 RESID 59 (V): N 121.400 121.400 126.570 -5.170 RESID 59 (V): HA 4.680 4.680 4.685 -0.005 RESID 59 (V): C 175.100 175.100 173.950 1.150 RESID 59 (V): CA 62.400 62.400 60.187 2.213 RESID 59 (V): CB 35.800 35.800 35.748 0.052 RESID 60 (T): N 118.000 118.000 120.406 -2.406 RESID 60 (T): HA 5.000 5.000 4.995 0.005 RESID 60 (T): CA 58.900 58.900 59.141 -0.241 RESID 60 (T): CB 70.200 70.200 70.379 -0.179 RESID 61 (P): HA 4.280 4.280 4.387 -0.107 RESID 61 (P): C 177.700 177.700 177.112 0.588 RESID 61 (P): CA 65.500 65.500 64.308 1.192 RESID 61 (P): CB 31.800 31.800 32.105 -0.305 RESID 62 (E): N 111.700 111.700 117.510 -5.810 RESID 62 (E): HA 4.280 4.280 4.291 -0.011 RESID 62 (E): C 176.500 176.500 176.891 -0.391 RESID 62 (E): CA 57.600 57.600 57.178 0.422 RESID 62 (E): CB 31.000 31.000 30.369 0.631 RESID 63 (R): N 118.000 118.000 120.216 -2.216 RESID 63 (R): HA 4.690 4.690 4.719 -0.029 RESID 63 (R): C 174.000 174.000 174.707 -0.707 RESID 63 (R): CA 56.700 56.700 55.343 1.357 RESID 63 (R): CB 33.700 33.700 33.020 0.680 RESID 64 (T): N 120.700 120.700 119.028 1.672 RESID 64 (T): HA 5.780 5.780 4.909 0.871 RESID 64 (T): C 174.000 174.000 173.456 0.544 RESID 64 (T): CA 61.600 61.600 62.357 -0.757 RESID 64 (T): CB 71.700 71.700 69.913 1.787 RESID 65 (W): N 128.000 128.000 129.954 -1.954 RESID 65 (W): HA 5.170 5.170 5.064 0.106 RESID 65 (W): C 172.800 172.800 173.487 -0.687 RESID 65 (W): CA 57.300 57.300 56.180 1.120 RESID 65 (W): CB 32.900 32.900 33.403 -0.503 RESID 66 (E): N 120.800 120.800 123.339 -2.539 RESID 66 (E): HA 5.590 5.590 4.861 0.729 RESID 66 (E): C 177.300 177.300 174.419 2.881 RESID 66 (E): CA 54.200 54.200 54.912 -0.712 RESID 66 (E): CB 32.700 32.700 33.395 -0.695 RESID 67 (T): N 113.700 113.700 116.906 -3.206 RESID 67 (T): HA 4.750 4.750 4.878 -0.128 RESID 67 (T): C 173.300 173.300 174.132 -0.832 RESID 67 (T): CA 59.500 59.500 60.456 -0.956 RESID 67 (T): CB 71.500 71.500 70.632 0.868 RESID 68 (R): N 125.300 125.300 126.607 -1.307 RESID 68 (R): HA 4.860 4.860 5.231 -0.371 RESID 68 (R): C 175.700 175.700 175.771 -0.071 RESID 68 (R): CA 55.000 55.000 54.228 0.772 RESID 68 (R): CB 31.700 31.700 30.414 1.286 RESID 69 (S): N 122.000 122.000 119.785 2.215 RESID 69 (S): HA 5.570 5.570 5.346 0.224 RESID 69 (S): C 172.200 172.200 174.252 -2.052 RESID 69 (S): CA 58.000 58.000 56.772 1.228 RESID 69 (S): CB 66.700 66.700 65.509 1.191 RESID 70 (E): N 121.900 121.900 123.184 -1.284 RESID 70 (E): HA 5.200 5.200 5.084 0.116 RESID 70 (E): C 176.000 176.000 175.100 0.900 RESID 70 (E): CA 53.600 53.600 54.791 -1.191 RESID 70 (E): CB 34.700 34.700 34.053 0.647 RESID 71 (V): N 126.600 126.600 127.208 -0.608 RESID 71 (V): HA 4.250 4.250 4.346 -0.096 RESID 71 (V): C 177.600 177.600 177.042 0.558 RESID 71 (V): CA 64.800 64.800 62.809 1.991 RESID 71 (V): CB 32.200 32.200 30.471 1.729 RESID 72 (I): N 123.200 123.200 125.428 -2.228 RESID 72 (I): HA 4.730 4.730 4.225 0.505 RESID 72 (I): C 175.200 175.200 175.977 -0.777 RESID 72 (I): CA 62.000 62.000 62.755 -0.755 RESID 72 (I): CB 39.600 39.600 38.688 0.912 RESID 73 (V): N 121.700 121.700 119.578 2.122 RESID 73 (V): HA 4.200 4.200 4.403 -0.203 RESID 73 (V): C 172.000 172.000 173.354 -1.354 RESID 73 (V): CA 62.100 62.100 61.638 0.462 RESID 73 (V): CB 34.700 34.700 35.788 -1.088 RESID 74 (A): N 131.100 131.100 130.203 0.897 RESID 74 (A): HA 5.320 5.320 5.042 0.278 RESID 74 (A): C 174.900 174.900 176.113 -1.213 RESID 74 (A): CA 52.700 52.700 51.681 1.019 RESID 74 (A): CB 18.300 18.300 21.059 -2.759 RESID 75 (E): N 126.100 126.100 124.619 1.481 RESID 75 (E): HA 4.970 4.970 4.934 0.036 RESID 75 (E): CA 52.100 52.100 52.971 -0.871 RESID 75 (E): CB 31.300 31.300 29.983 1.317 RESID 76 (P): HA 2.620 2.620 4.080 -1.460 RESID 76 (P): CA 63.900 63.900 63.916 -0.016 RESID 76 (P): CB 31.900 31.900 31.857 0.043 RESID 77 (N): HA 3.760 3.760 4.677 -0.917 RESID 77 (N): C 172.700 172.700 174.421 -1.721 RESID 77 (N): CA 55.100 55.100 52.375 2.725 RESID 77 (N): CB 36.900 36.900 38.645 -1.745 RESID 78 (R): N 115.300 115.300 118.028 -2.728 RESID 78 (R): HA 4.900 4.900 4.733 0.167 RESID 78 (R): C 176.000 176.000 174.196 1.804 RESID 78 (R): CA 58.300 58.300 57.356 0.944 RESID 78 (R): CB 34.000 34.000 32.894 1.106 RESID 79 (C): N 117.700 117.700 116.315 1.385 RESID 79 (C): HA 5.670 5.670 5.343 0.327 RESID 79 (C): C 172.200 172.200 173.108 -0.908 RESID 79 (C): CA 58.200 58.200 57.999 0.201 RESID 79 (C): CB 29.500 29.500 31.948 -2.448 RESID 80 (F): N 129.500 129.500 123.188 6.312 RESID 80 (F): HA 5.520 5.520 4.954 0.566 RESID 80 (F): C 173.400 173.400 173.695 -0.295 RESID 80 (F): CA 57.900 57.900 57.446 0.454 RESID 80 (F): CB 43.800 43.800 42.595 1.205 RESID 81 (G): N 114.500 114.500 115.243 -0.743 RESID 81 (G): C 171.900 171.900 172.077 -0.177 RESID 81 (G): CA 46.600 46.600 44.401 2.199 RESID 82 (W): N 121.700 121.700 122.480 -0.780 RESID 82 (W): HA 5.790 5.790 5.475 0.315 RESID 82 (W): C 171.500 171.500 173.743 -2.243 RESID 82 (W): CA 57.400 57.400 54.127 3.273 RESID 82 (W): CB 33.900 33.900 31.935 1.965 RESID 83 (S): N 113.600 113.600 116.167 -2.567 RESID 83 (S): HA 5.680 5.680 4.984 0.696 RESID 83 (S): C 174.500 174.500 174.868 -0.368 RESID 83 (S): CA 54.800 54.800 56.755 -1.955 RESID 83 (S): CB 66.700 66.700 65.164 1.536 RESID 84 (V): N 125.400 125.400 127.327 -1.927 RESID 84 (V): HA 4.850 4.850 4.272 0.578 RESID 84 (V): C 176.500 176.500 176.573 -0.073 RESID 84 (V): CA 61.400 61.400 62.961 -1.561 RESID 84 (V): CB 34.600 34.600 31.096 3.504 RESID 85 (T): N 120.300 120.300 122.697 -2.397 RESID 85 (T): HA 3.720 3.720 3.962 -0.242 RESID 85 (T): C 173.500 173.500 174.416 -0.916 RESID 85 (T): CA 62.900 62.900 63.379 -0.479 RESID 85 (T): CB 66.600 66.600 67.418 -0.819 RESID 86 (D): N 119.000 119.000 121.959 -2.959 RESID 86 (D): HA 4.220 4.220 4.121 0.099 RESID 86 (D): C 177.100 177.100 175.408 1.692 RESID 86 (D): CA 54.700 54.700 57.317 -2.617 RESID 86 (D): CB 39.700 39.700 40.279 -0.579 RESID 87 (G): N 103.400 103.400 104.884 -1.484 RESID 87 (G): C 175.000 175.000 173.386 1.614 RESID 87 (G): CA 45.600 45.600 44.982 0.618 RESID 88 (N): N 122.300 122.300 120.023 2.277 RESID 88 (N): HA 4.110 4.110 4.659 -0.549 RESID 88 (N): C 174.500 174.500 174.851 -0.351 RESID 88 (N): CA 55.600 55.600 55.111 0.489 RESID 88 (N): CB 38.200 38.200 39.574 -1.374 RESID 89 (V): N 115.700 115.700 117.196 -1.496 RESID 89 (V): HA 4.830 4.830 4.252 0.578 RESID 89 (V): C 174.700 174.700 173.857 0.843 RESID 89 (V): CA 59.600 59.600 60.566 -0.966 RESID 89 (V): CB 37.000 37.000 35.807 1.193 RESID 90 (K): N 123.600 123.600 122.026 1.574 RESID 90 (K): HA 5.010 5.010 4.652 0.358 RESID 90 (K): C 174.100 174.100 174.147 -0.047 RESID 90 (K): CA 54.900 54.900 54.531 0.369 RESID 90 (K): CB 36.300 36.300 36.258 0.042 RESID 91 (W): N 124.600 124.600 124.894 -0.294 RESID 91 (W): HA 5.100 5.100 4.688 0.412 RESID 91 (W): C 174.600 174.600 174.212 0.388 RESID 91 (W): CA 54.900 54.900 55.679 -0.779 RESID 91 (W): CB 30.800 30.800 32.177 -1.377 RESID 92 (I): N 118.000 118.000 121.661 -3.661 RESID 92 (I): HA 4.560 4.560 4.334 0.226 RESID 92 (I): C 176.300 176.300 174.277 2.023 RESID 92 (I): CA 60.800 60.800 58.955 1.845 RESID 92 (I): CB 42.100 42.100 39.016 3.084 RESID 93 (Y): N 127.700 127.700 127.856 -0.156 RESID 93 (Y): HA 5.850 5.850 5.001 0.849 RESID 93 (Y): C 175.300 175.300 175.324 -0.024 RESID 93 (Y): CA 57.100 57.100 56.954 0.146 RESID 93 (Y): CB 40.800 40.800 39.136 1.665 RESID 94 (S): N 117.900 117.900 120.287 -2.387 RESID 94 (S): HA 5.510 5.510 4.990 0.520 RESID 94 (S): C 172.700 172.700 173.457 -0.757 RESID 94 (S): CA 57.300 57.300 56.990 0.310 RESID 94 (S): CB 65.600 65.600 64.311 1.290 RESID 95 (M): N 119.600 119.600 126.583 -6.983 RESID 95 (M): HA 5.840 5.840 5.347 0.493 RESID 95 (M): C 173.800 173.800 174.646 -0.846 RESID 95 (M): CA 54.200 54.200 52.934 1.266 RESID 95 (M): CB 37.400 37.400 33.574 3.826 RESID 96 (E): N 119.100 119.100 123.811 -4.711 RESID 96 (E): HA 4.970 4.970 4.878 0.092 RESID 96 (E): CA 52.900 52.900 52.776 0.124 RESID 96 (E): CB 33.000 33.000 30.110 2.890 RESID 97 (P): HA 4.820 4.820 4.379 0.441 RESID 97 (P): C 176.300 176.300 176.254 0.046 RESID 97 (P): CA 63.100 63.100 62.851 0.249 RESID 97 (P): CB 32.700 32.700 31.381 1.319 RESID 98 (L): N 122.900 122.900 125.437 -2.537 RESID 98 (L): HA 4.530 4.530 4.441 0.089 RESID 98 (L): C 176.200 176.200 177.145 -0.945 RESID 98 (L): CA 54.200 54.200 53.874 0.326 RESID 98 (L): CB 44.100 44.100 42.951 1.149 RESID 99 (E): N 124.700 124.700 118.774 5.926 RESID 99 (E): HA 3.860 3.860 4.210 -0.350 RESID 99 (E): C 176.900 176.900 176.701 0.199 RESID 99 (E): CA 59.500 59.500 57.808 1.692 RESID 99 (E): CB 28.000 28.000 30.058 -2.058 RESID 100 (E): N 118.200 118.200 117.401 0.799 RESID 100 (E): HA 4.430 4.430 4.405 0.025 RESID 100 (E): C 176.200 176.200 176.594 -0.394 RESID 100 (E): CA 56.400 56.400 56.269 0.131 RESID 100 (E): CB 29.900 29.900 30.843 -0.943 RESID 101 (G): N 110.100 110.100 107.145 2.955 RESID 101 (G): C 174.100 174.100 172.885 1.215 RESID 101 (G): CA 45.000 45.000 45.363 -0.363 RESID 102 (T): N 120.200 120.200 116.879 3.321 RESID 102 (T): HA 4.850 4.850 5.100 -0.250 RESID 102 (T): C 172.700 172.700 173.613 -0.913 RESID 102 (T): CA 63.700 63.700 62.216 1.484 RESID 102 (T): CB 73.600 73.600 71.978 1.622 RESID 103 (V): N 125.600 125.600 128.029 -2.429 RESID 103 (V): HA 4.910 4.910 4.535 0.375 RESID 103 (V): C 175.000 175.000 175.192 -0.192 RESID 103 (V): CA 61.300 61.300 61.910 -0.610 RESID 103 (V): CB 32.700 32.700 31.890 0.810 RESID 104 (L): N 133.900 133.900 131.444 2.456 RESID 104 (L): HA 5.140 5.140 5.115 0.025 RESID 104 (L): C 173.800 173.800 175.998 -2.198 RESID 104 (L): CA 53.300 53.300 53.298 0.002 RESID 104 (L): CB 46.100 46.100 42.423 3.677 RESID 105 (T): N 124.400 124.400 125.511 -1.111 RESID 105 (T): HA 5.210 5.210 4.888 0.322 RESID 105 (T): C 173.500 173.500 173.585 -0.085 RESID 105 (T): CA 61.500 61.500 62.533 -1.033 RESID 105 (T): CB 71.100 71.100 69.192 1.908 RESID 106 (E): N 126.900 126.900 128.542 -1.642 RESID 106 (E): HA 5.360 5.360 4.995 0.365 RESID 106 (E): C 173.400 173.400 175.374 -1.974 RESID 106 (E): CA 54.400 54.400 54.861 -0.461 RESID 106 (E): CB 32.000 32.000 32.175 -0.175 RESID 107 (S): N 120.800 120.800 121.620 -0.820 RESID 107 (S): HA 5.470 5.470 4.964 0.506 RESID 107 (S): C 171.600 171.600 173.105 -1.505 RESID 107 (S): CA 56.000 56.000 57.488 -1.488 RESID 107 (S): CB 66.700 66.700 64.146 2.554 RESID 108 (W): N 124.600 124.600 129.408 -4.808 RESID 108 (W): HA 4.680 4.680 4.663 0.017 RESID 108 (W): C 175.000 175.000 174.603 0.397 RESID 108 (W): CA 55.900 55.900 56.388 -0.488 RESID 108 (W): CB 33.600 33.600 30.917 2.683 RESID 109 (E): N 127.200 127.200 127.220 -0.020 RESID 109 (E): HA 4.500 4.500 4.132 0.368 RESID 109 (E): C 172.300 172.300 173.608 -1.308 RESID 109 (E): CA 54.100 54.100 54.520 -0.420 RESID 109 (E): CB 32.900 32.900 33.711 -0.810 RESID 110 (F): N 129.400 129.400 124.005 5.395 RESID 110 (F): HA 4.690 4.690 4.492 0.198 RESID 110 (F): C 177.100 177.100 173.944 3.156 RESID 110 (F): CA 54.000 54.000 56.002 -2.002 RESID 110 (F): CB 38.500 38.500 41.197 -2.697 RESID 111 (T): N 117.800 117.800 122.550 -4.750 RESID 111 (T): HA 4.510 4.510 4.318 0.192 RESID 111 (T): CA 61.800 61.800 59.743 2.057 RESID 111 (T): CB 66.100 66.100 69.758 -3.658 RESID 113 (K): HA 3.990 3.990 3.988 0.002 RESID 113 (K): C 179.200 179.200 178.448 0.752 RESID 114 (G): N 110.100 110.100 106.480 3.620 RESID 114 (G): CA 47.100 47.100 46.619 0.481 RESID 115 (Q): N 121.100 121.100 121.938 -0.838 RESID 115 (Q): HA 4.010 4.010 4.289 -0.279 RESID 115 (Q): C 178.000 178.000 178.140 -0.140 RESID 115 (Q): CA 59.900 59.900 58.948 0.952 RESID 115 (Q): CB 29.400 29.400 28.888 0.512 RESID 116 (R): HA 4.140 4.140 4.123 0.017 RESID 116 (R): C 177.900 177.900 178.618 -0.718 RESID 116 (R): CA 59.500 59.500 59.499 0.001 RESID 116 (R): CB 30.000 30.000 30.085 -0.085 RESID 117 (F): N 120.800 120.800 120.697 0.103 RESID 117 (F): HA 4.470 4.470 4.183 0.287 RESID 117 (F): C 178.100 178.100 177.265 0.835 RESID 117 (F): CA 61.200 61.200 61.640 -0.440 RESID 117 (F): CB 39.000 39.000 39.110 -0.110 RESID 118 (F): N 119.600 119.600 118.799 0.801 RESID 118 (F): HA 4.230 4.230 4.065 0.165 RESID 118 (F): C 178.500 178.500 177.357 1.143 RESID 118 (F): CA 62.300 62.300 61.442 0.858 RESID 118 (F): CB 39.200 39.200 39.502 -0.302 RESID 119 (H): N 120.900 120.900 120.192 0.708 RESID 119 (H): HA 4.620 4.620 4.598 0.022 RESID 119 (H): C 178.500 178.500 177.420 1.080 RESID 119 (H): CA 59.900 59.900 59.278 0.622 RESID 119 (H): CB 29.700 29.700 29.848 -0.148 RESID 120 (D): N 120.400 120.400 118.912 1.488 RESID 120 (D): HA 4.330 4.330 4.321 0.009 RESID 120 (D): C 177.500 177.500 177.490 0.010 RESID 120 (D): CA 57.200 57.200 56.236 0.964 RESID 120 (D): CB 40.500 40.500 40.796 -0.296 RESID 121 (K): N 118.100 118.100 117.750 0.350 RESID 121 (K): HA 3.810 3.810 3.778 0.032 RESID 121 (K): C 178.200 178.200 176.461 1.739 RESID 121 (K): CA 58.100 58.100 57.246 0.854 RESID 121 (K): CB 33.200 33.200 32.844 0.356 RESID 122 (F): N 112.800 112.800 118.020 -5.220 RESID 122 (F): HA 4.680 4.680 4.534 0.146 RESID 122 (F): C 177.600 177.600 175.907 1.693 RESID 122 (F): CA 58.100 58.100 56.653 1.447 RESID 122 (F): CB 40.000 40.000 40.001 -0.001 RESID 123 (G): N 112.200 112.200 111.304 0.896 RESID 123 (G): CA 47.300 47.300 47.067 0.233 RESID 124 (D): HA 4.580 4.580 4.716 -0.136 RESID 124 (D): C 177.700 177.700 178.223 -0.523 RESID 124 (D): CA 56.800 56.800 56.603 0.197 RESID 124 (D): CB 40.100 40.100 40.449 -0.349 RESID 125 (K): N 118.400 118.400 118.358 0.042 RESID 125 (K): HA 4.670 4.670 4.305 0.365 RESID 125 (K): C 177.100 177.100 178.593 -1.493 RESID 125 (K): CA 56.000 56.000 57.863 -1.863 RESID 125 (K): CB 32.300 32.300 31.797 0.503 RESID 126 (S): N 116.600 116.600 115.844 0.756 RESID 126 (S): HA 3.830 3.830 4.526 -0.696 RESID 126 (S): C 175.700 175.700 176.276 -0.576 RESID 126 (S): CA 62.700 62.700 61.460 1.240 RESID 126 (S): CB 63.000 63.000 63.144 -0.144 RESID 127 (I): N 122.300 122.300 121.436 0.864 RESID 127 (I): HA 3.810 3.810 3.762 0.048 RESID 127 (I): C 178.500 178.500 177.706 0.794 RESID 127 (I): CA 65.000 65.000 64.549 0.451 RESID 127 (I): CB 36.800 36.800 37.933 -1.133 RESID 128 (E): N 120.500 120.500 119.287 1.213 RESID 128 (E): HA 4.100 4.100 3.996 0.104 RESID 128 (E): C 179.400 179.400 179.181 0.219 RESID 128 (E): CA 59.300 59.300 59.514 -0.214 RESID 128 (E): CB 29.700 29.700 29.219 0.481 RESID 129 (E): N 118.800 118.800 119.501 -0.701 RESID 129 (E): HA 3.910 3.910 3.968 -0.058 RESID 129 (E): C 179.900 179.900 179.164 0.736 RESID 129 (E): CA 59.000 59.000 59.063 -0.063 RESID 129 (E): CB 29.200 29.200 29.228 -0.028 RESID 130 (I): N 122.700 122.700 116.466 6.234 RESID 130 (I): HA 3.480 3.480 3.594 -0.114 RESID 130 (I): C 177.600 177.600 178.031 -0.431 RESID 130 (I): CA 66.400 66.400 63.910 2.490 RESID 130 (I): CB 38.300 38.300 37.232 1.068 RESID 131 (E): N 120.100 120.100 121.532 -1.432 RESID 131 (E): HA 4.390 4.390 3.973 0.417 RESID 131 (E): C 178.800 178.800 178.586 0.214 RESID 131 (E): CA 58.600 58.600 59.393 -0.793 RESID 131 (E): CB 28.900 28.900 29.093 -0.193 RESID 132 (K): N 118.300 118.300 118.791 -0.491 RESID 132 (K): HA 3.960 3.960 3.992 -0.032 RESID 132 (K): C 180.400 180.400 179.442 0.958 RESID 132 (K): CA 60.300 60.300 59.271 1.029 RESID 132 (K): CB 32.700 32.700 32.220 0.480 RESID 133 (R): N 118.400 118.400 118.763 -0.363 RESID 133 (R): HA 4.060 4.060 4.020 0.040 RESID 133 (R): C 178.600 178.600 178.490 0.110 RESID 133 (R): CA 58.000 58.000 58.123 -0.123 RESID 133 (R): CB 29.400 29.400 29.488 -0.087 RESID 134 (R): N 122.500 122.500 120.413 2.087 RESID 134 (R): HA 3.610 3.610 4.244 -0.634 RESID 134 (R): C 177.600 177.600 178.359 -0.759 RESID 134 (R): CA 59.400 59.400 58.854 0.546 RESID 134 (R): CB 31.000 31.000 29.980 1.020 RESID 135 (L): N 118.200 118.200 119.258 -1.058 RESID 135 (L): HA 3.810 3.810 3.907 -0.097 RESID 135 (L): C 179.700 179.700 178.501 1.199 RESID 135 (L): CA 57.700 57.700 57.677 0.023 RESID 135 (L): CB 41.400 41.400 41.471 -0.071 RESID 136 (A): N 120.400 120.400 120.032 0.368 RESID 136 (A): HA 4.030 4.030 3.862 0.168 RESID 136 (A): C 180.500 180.500 178.632 1.868 RESID 136 (A): CA 54.700 54.700 54.664 0.035 RESID 136 (A): CB 18.100 18.100 17.820 0.280 RESID 137 (A): N 123.200 123.200 121.097 2.103 RESID 137 (A): HA 3.900 3.900 3.716 0.184 RESID 137 (A): C 178.700 178.700 179.405 -0.705 RESID 137 (A): CA 55.300 55.300 54.171 1.129 RESID 137 (A): CB 15.800 15.800 17.902 -2.102 RESID 138 (I): N 115.400 115.400 117.190 -1.790 RESID 138 (I): HA 2.830 2.830 3.397 -0.567 RESID 138 (I): C 177.800 177.800 177.347 0.453 RESID 138 (I): CA 64.200 64.200 64.801 -0.601 RESID 138 (I): CB 37.400 37.400 37.694 -0.294 RESID 139 (T): N 109.500 109.500 112.797 -3.297 RESID 139 (T): HA 4.150 4.150 4.242 -0.092 RESID 139 (T): C 177.300 177.300 176.267 1.033 RESID 139 (T): CA 64.000 64.000 64.767 -0.767 RESID 139 (T): CB 69.600 69.600 69.577 0.023 RESID 140 (G): N 110.800 110.800 109.884 0.916 RESID 140 (G): C 176.700 176.700 175.906 0.794 RESID 140 (G): CA 46.800 46.800 46.235 0.565 RESID 141 (I): N 122.700 122.700 121.775 0.925 RESID 141 (I): HA 4.160 4.160 3.828 0.332 RESID 141 (I): CA 68.300 68.300 67.147 1.153 RESID 141 (I): CB 36.300 36.300 35.799 0.501 RESID 142 (P): HA 4.350 4.350 4.320 0.030 RESID 142 (P): C 179.300 179.300 178.889 0.411 RESID 142 (P): CA 66.700 66.700 66.279 0.421 RESID 142 (P): CB 31.200 31.200 30.983 0.217 RESID 143 (E): N 113.900 113.900 119.251 -5.351 RESID 143 (E): HA 4.170 4.170 4.082 0.088 RESID 143 (E): C 179.600 179.600 178.765 0.835 RESID 143 (E): CA 59.300 59.300 59.550 -0.250 RESID 143 (E): CB 30.000 30.000 29.190 0.810 RESID 144 (T): N 119.900 119.900 117.502 2.398 RESID 144 (T): HA 4.290 4.290 4.012 0.278 RESID 144 (T): C 175.800 175.800 176.953 -1.153 RESID 144 (T): CA 67.000 67.000 66.573 0.427 RESID 144 (T): CB 69.500 69.500 68.794 0.706 RESID 145 (L): N 120.300 120.300 121.463 -1.163 RESID 145 (L): HA 3.910 3.910 4.106 -0.196 RESID 145 (L): C 178.700 178.700 178.748 -0.048 RESID 145 (L): CA 58.600 58.600 57.548 1.052 RESID 145 (L): CB 40.500 40.500 40.536 -0.036 RESID 146 (V): N 117.600 117.600 118.718 -1.118 RESID 146 (V): HA 3.680 3.680 3.587 0.093 RESID 146 (V): C 177.700 177.700 177.816 -0.116 RESID 146 (V): CA 66.100 66.100 66.719 -0.619 RESID 146 (V): CB 32.000 32.000 31.300 0.700 RESID 147 (A): N 123.600 123.600 122.556 1.044 RESID 147 (A): HA 4.230 4.230 4.158 0.072 RESID 147 (A): C 180.400 180.400 179.582 0.818 RESID 147 (A): CA 55.600 55.600 54.966 0.634 RESID 147 (A): CB 18.800 18.800 18.133 0.667 RESID 148 (I): N 119.600 119.600 119.918 -0.318 RESID 148 (I): HA 3.310 3.310 3.588 -0.278 RESID 148 (I): C 177.100 177.100 177.853 -0.753 RESID 148 (I): CA 66.300 66.300 65.227 1.073 RESID 148 (I): CB 38.200 38.200 37.786 0.414 RESID 149 (Q): N 119.200 119.200 119.295 -0.095 RESID 149 (Q): HA 3.670 3.670 4.016 -0.346 RESID 149 (Q): C 178.000 178.000 178.020 -0.020 RESID 149 (Q): CA 60.100 60.100 59.223 0.877 RESID 149 (Q): CB 29.600 29.600 28.730 0.870 RESID 150 (R): N 120.500 120.500 120.111 0.389 RESID 150 (R): HA 4.050 4.050 4.295 -0.245 RESID 150 (R): C 179.000 179.000 178.788 0.212 RESID 150 (R): CA 59.300 59.300 59.117 0.183 RESID 150 (R): CB 30.000 30.000 30.159 -0.159 RESID 151 (I): N 119.100 119.100 120.614 -1.514 RESID 151 (I): HA 3.650 3.650 3.778 -0.128 RESID 151 (I): C 178.500 178.500 177.329 1.171 RESID 151 (I): CA 65.300 65.300 64.767 0.533 RESID 151 (I): CB 39.000 39.000 38.039 0.961 RESID 152 (L): N 117.100 117.100 119.093 -1.993 RESID 152 (L): HA 4.080 4.080 3.904 0.176 RESID 152 (L): C 178.700 178.700 178.917 -0.217 RESID 152 (L): CA 57.000 57.000 57.489 -0.489 RESID 152 (L): CB 42.900 42.900 41.656 1.244 RESID 153 (E): N 117.800 117.800 120.287 -2.487 RESID 153 (E): HA 4.170 4.170 3.939 0.231 RESID 153 (E): C 178.300 178.300 179.124 -0.824 RESID 153 (E): CA 58.700 58.700 59.756 -1.056 RESID 153 (E): CB 29.300 29.300 29.693 -0.393 RESID 154 (V): N 119.500 119.500 118.688 0.812 RESID 154 (V): HA 4.000 4.000 3.571 0.429 RESID 154 (V): C 177.500 177.500 177.483 0.017 RESID 154 (V): CA 64.700 64.700 66.766 -2.066 RESID 154 (V): CB 32.200 32.200 31.529 0.671 RESID 155 (E): N 121.300 121.300 119.061 2.239 RESID 155 (E): HA 4.180 4.180 3.704 0.476 RESID 155 (E): C 177.600 177.600 177.911 -0.311 RESID 155 (E): CA 58.000 58.000 58.331 -0.331 RESID 155 (E): CB 29.700 29.700 29.542 0.158 RESID 156 (L): N 120.800 120.800 118.465 2.335 RESID 156 (L): HA 4.230 4.230 4.192 0.038 RESID 156 (L): C 178.000 178.000 178.615 -0.615 RESID 156 (L): CA 56.200 56.200 56.754 -0.554 RESID 156 (L): CB 42.300 42.300 42.313 -0.013 RESID 157 (E): N 119.700 119.700 117.545 2.155 RESID 157 (E): HA 4.130 4.130 4.289 -0.159 RESID 157 (E): C 177.000 177.000 178.104 -1.104 RESID 157 (E): CA 57.400 57.400 57.676 -0.276 RESID 157 (E): CB 29.800 29.800 29.588 0.212 RESID 158 (H): N 117.700 117.700 120.810 -3.110 RESID 158 (H): HA 4.630 4.630 4.821 -0.191 RESID 158 (H): C 173.900 173.900 175.663 -1.763 RESID 158 (H): CA 56.000 56.000 54.457 1.543 RESID 158 (H): CB 30.000 30.000 27.518 2.482 RESID 159 (H): N 125.200 125.200 122.803 2.397 RESID 159 (H): HA 4.440 4.440 4.467 -0.027 RESID 159 (H): CA 57.300 57.300 57.543 -0.243 RESID 159 (H): CB 28.800 28.800 30.509 -1.709 N HA C CA CB H RESID 3 (K): ----- 0.175 0.779 0.143 1.098 ----- RESID 4 (S): 3.391 -0.389 -0.048 1.385 -0.804 ----- RESID 5 (L): 1.157 0.249 1.150 -1.135 -1.747 ----- RESID 6 (T): -6.703 0.892 2.029 -2.177 2.914 ----- RESID 7 (F): -3.643 -0.284 -1.450 2.421 0.101 ----- RESID 8 (E): 2.757 0.303 -2.652 -0.107 0.331 ----- RESID 9 (D): -1.132 -0.090 -0.407 -0.893 0.437 ----- RESID 10 (S): -3.031 0.313 -0.606 -0.072 2.051 ----- RESID 11 (I): -0.148 0.129 -1.606 0.511 1.446 ----- RESID 12 (N): 0.144 0.179 -0.266 -0.189 -0.369 ----- RESID 13 (I): -3.226 0.226 -0.032 0.316 1.952 ----- RESID 14 (A): 5.183 0.178 -1.168 -0.818 -1.188 ----- RESID 15 (A): -3.373 0.061 ----- -0.624 0.358 ----- RESID 16 (P): ----- 0.003 1.846 -0.645 0.009 ----- RESID 17 (I): 2.863 0.316 -1.057 0.913 0.413 ----- RESID 18 (N): 0.069 0.386 1.117 -1.078 -0.333 ----- RESID 19 (Q): 0.565 0.018 0.532 -0.179 0.090 ----- RESID 20 (V): 0.341 -0.196 -0.371 -0.651 -0.704 ----- RESID 21 (Y): -1.284 -0.521 1.848 1.944 -0.075 ----- RESID 22 (A): 0.617 -0.174 -1.229 0.599 -0.267 ----- RESID 23 (L): -2.178 0.141 -1.877 1.303 1.264 ----- RESID 24 (V): 14.552 -0.255 -0.815 0.103 0.185 ----- RESID 25 (S): -5.361 -1.765 ----- 1.204 0.445 ----- RESID 26 (D): ----- 0.475 -1.066 -2.610 -1.020 ----- RESID 27 (I): 5.622 -1.092 1.976 0.197 -2.429 ----- RESID 28 (T): -1.757 1.557 0.833 0.066 0.417 ----- RESID 29 (R): -1.529 0.213 ----- 0.946 2.202 ----- RESID 30 (T): ----- 1.961 -0.695 2.324 1.959 ----- RESID 31 (G): -3.338 ----- 1.235 -0.206 ----- ----- RESID 32 (E): -4.093 -0.542 1.037 4.004 -0.760 ----- RESID 33 (W): -6.609 0.620 -0.572 -2.173 3.136 ----- RESID 34 (S): 3.764 -0.105 ----- -1.120 -1.586 ----- RESID 35 (P): ----- -0.176 0.291 1.196 0.515 ----- RESID 36 (V): -0.298 -0.187 -1.821 -0.532 1.263 ----- RESID 37 (C): 2.654 -0.481 -2.347 1.667 0.316 ----- RESID 38 (E): 2.056 0.048 -0.057 -1.075 1.660 ----- RESID 39 (K): -2.014 -0.047 -0.797 0.426 2.453 ----- RESID 40 (C): 1.385 0.415 -0.736 0.017 2.897 ----- RESID 41 (W): -3.822 0.395 -0.182 0.695 0.838 ----- RESID 42 (W): -4.806 -0.129 2.869 1.492 1.206 ----- RESID 43 (D): -0.294 0.755 -0.511 0.530 -0.738 ----- RESID 44 (E): -0.358 0.216 -1.640 -1.810 0.774 ----- RESID 45 (D): 0.204 0.102 -2.135 -0.384 -0.775 ----- RESID 46 (E): 0.018 0.240 -1.805 -0.369 -0.090 ----- RESID 47 (G): -0.496 ----- ----- -0.874 ----- ----- RESID 48 (P): ----- -0.171 -2.234 -0.016 -1.687 ----- RESID 49 (V): 4.521 -0.048 -0.553 1.211 1.105 ----- RESID 50 (V): 0.160 -0.663 0.752 2.677 0.932 ----- RESID 51 (G): -0.523 ----- 1.268 -0.389 ----- ----- RESID 52 (A): -0.746 -0.178 2.028 1.441 1.833 ----- RESID 53 (H): -6.559 0.470 0.144 1.770 2.236 ----- RESID 54 (F): -8.831 -0.021 -2.821 -1.222 0.869 ----- RESID 55 (T): -2.158 -0.171 -2.332 -0.909 0.463 ----- RESID 56 (G): -4.121 ----- -1.298 0.220 ----- ----- RESID 57 (R): -3.378 0.269 -1.728 1.136 1.497 ----- RESID 58 (N): 2.148 -0.533 -0.241 -0.772 -2.786 ----- RESID 59 (V): -5.170 -0.005 1.150 2.213 0.052 ----- RESID 60 (T): -2.406 0.005 ----- -0.241 -0.179 ----- RESID 61 (P): ----- -0.107 0.588 1.192 -0.305 ----- RESID 62 (E): -5.810 -0.011 -0.391 0.422 0.631 ----- RESID 63 (R): -2.216 -0.029 -0.707 1.357 0.680 ----- RESID 64 (T): 1.672 0.871 0.544 -0.757 1.787 ----- RESID 65 (W): -1.954 0.106 -0.687 1.120 -0.503 ----- RESID 66 (E): -2.539 0.729 2.881 -0.712 -0.695 ----- RESID 67 (T): -3.206 -0.128 -0.832 -0.956 0.868 ----- RESID 68 (R): -1.307 -0.371 -0.071 0.772 1.286 ----- RESID 69 (S): 2.215 0.224 -2.052 1.228 1.191 ----- RESID 70 (E): -1.284 0.116 0.900 -1.191 0.647 ----- RESID 71 (V): -0.608 -0.096 0.558 1.991 1.729 ----- RESID 72 (I): -2.228 0.505 -0.777 -0.755 0.912 ----- RESID 73 (V): 2.122 -0.203 -1.354 0.462 -1.088 ----- RESID 74 (A): 0.897 0.278 -1.213 1.019 -2.759 ----- RESID 75 (E): 1.481 0.036 ----- -0.871 1.317 ----- RESID 76 (P): ----- -1.460 ----- -0.016 0.043 ----- RESID 77 (N): ----- -0.917 -1.721 2.725 -1.745 ----- RESID 78 (R): -2.728 0.167 1.804 0.944 1.106 ----- RESID 79 (C): 1.385 0.327 -0.908 0.201 -2.448 ----- RESID 80 (F): 6.312 0.566 -0.295 0.454 1.205 ----- RESID 81 (G): -0.743 ----- -0.177 2.199 ----- ----- RESID 82 (W): -0.780 0.315 -2.243 3.273 1.965 ----- RESID 83 (S): -2.567 0.696 -0.368 -1.955 1.536 ----- RESID 84 (V): -1.927 0.578 -0.073 -1.561 3.504 ----- RESID 85 (T): -2.397 -0.242 -0.916 -0.479 -0.819 ----- RESID 86 (D): -2.959 0.099 1.692 -2.617 -0.579 ----- RESID 87 (G): -1.484 ----- 1.614 0.618 ----- ----- RESID 88 (N): 2.277 -0.549 -0.351 0.489 -1.374 ----- RESID 89 (V): -1.496 0.578 0.843 -0.966 1.193 ----- RESID 90 (K): 1.574 0.358 -0.047 0.369 0.042 ----- RESID 91 (W): -0.294 0.412 0.388 -0.779 -1.377 ----- RESID 92 (I): -3.661 0.226 2.023 1.845 3.084 ----- RESID 93 (Y): -0.156 0.849 -0.024 0.146 1.665 ----- RESID 94 (S): -2.387 0.520 -0.757 0.310 1.290 ----- RESID 95 (M): -6.983 0.493 -0.846 1.266 3.826 ----- RESID 96 (E): -4.711 0.092 ----- 0.124 2.890 ----- RESID 97 (P): ----- 0.441 0.046 0.249 1.319 ----- RESID 98 (L): -2.537 0.089 -0.945 0.326 1.149 ----- RESID 99 (E): 5.926 -0.350 0.199 1.692 -2.058 ----- RESID 100 (E): 0.799 0.025 -0.394 0.131 -0.943 ----- RESID 101 (G): 2.955 ----- 1.215 -0.363 ----- ----- RESID 102 (T): 3.321 -0.250 -0.913 1.484 1.622 ----- RESID 103 (V): -2.429 0.375 -0.192 -0.610 0.810 ----- RESID 104 (L): 2.456 0.025 -2.198 0.002 3.677 ----- RESID 105 (T): -1.111 0.322 -0.085 -1.033 1.908 ----- RESID 106 (E): -1.642 0.365 -1.974 -0.461 -0.175 ----- RESID 107 (S): -0.820 0.506 -1.505 -1.488 2.554 ----- RESID 108 (W): -4.808 0.017 0.397 -0.488 2.683 ----- RESID 109 (E): -0.020 0.368 -1.308 -0.420 -0.810 ----- RESID 110 (F): 5.395 0.198 3.156 -2.002 -2.697 ----- RESID 111 (T): -4.750 0.192 ----- 2.057 -3.658 ----- RESID 113 (K): ----- 0.002 0.752 ----- ----- ----- RESID 114 (G): 3.620 ----- ----- 0.481 ----- ----- RESID 115 (Q): -0.838 -0.279 -0.140 0.952 0.512 ----- RESID 116 (R): ----- 0.017 -0.718 0.001 -0.085 ----- RESID 117 (F): 0.103 0.287 0.835 -0.440 -0.110 ----- RESID 118 (F): 0.801 0.165 1.143 0.858 -0.302 ----- RESID 119 (H): 0.708 0.022 1.080 0.622 -0.148 ----- RESID 120 (D): 1.488 0.009 0.010 0.964 -0.296 ----- RESID 121 (K): 0.350 0.032 1.739 0.854 0.356 ----- RESID 122 (F): -5.220 0.146 1.693 1.447 -0.001 ----- RESID 123 (G): 0.896 ----- ----- 0.233 ----- ----- RESID 124 (D): ----- -0.136 -0.523 0.197 -0.349 ----- RESID 125 (K): 0.042 0.365 -1.493 -1.863 0.503 ----- RESID 126 (S): 0.756 -0.696 -0.576 1.240 -0.144 ----- RESID 127 (I): 0.864 0.048 0.794 0.451 -1.133 ----- RESID 128 (E): 1.213 0.104 0.219 -0.214 0.481 ----- RESID 129 (E): -0.701 -0.058 0.736 -0.063 -0.028 ----- RESID 130 (I): 6.234 -0.114 -0.431 2.490 1.068 ----- RESID 131 (E): -1.432 0.417 0.214 -0.793 -0.193 ----- RESID 132 (K): -0.491 -0.032 0.958 1.029 0.480 ----- RESID 133 (R): -0.363 0.040 0.110 -0.123 -0.087 ----- RESID 134 (R): 2.087 -0.634 -0.759 0.546 1.020 ----- RESID 135 (L): -1.058 -0.097 1.199 0.023 -0.071 ----- RESID 136 (A): 0.368 0.168 1.868 0.035 0.280 ----- RESID 137 (A): 2.103 0.184 -0.705 1.129 -2.102 ----- RESID 138 (I): -1.790 -0.567 0.453 -0.601 -0.294 ----- RESID 139 (T): -3.297 -0.092 1.033 -0.767 0.023 ----- RESID 140 (G): 0.916 ----- 0.794 0.565 ----- ----- RESID 141 (I): 0.925 0.332 ----- 1.153 0.501 ----- RESID 142 (P): ----- 0.030 0.411 0.421 0.217 ----- RESID 143 (E): -5.351 0.088 0.835 -0.250 0.810 ----- RESID 144 (T): 2.398 0.278 -1.153 0.427 0.706 ----- RESID 145 (L): -1.163 -0.196 -0.048 1.052 -0.036 ----- RESID 146 (V): -1.118 0.093 -0.116 -0.619 0.700 ----- RESID 147 (A): 1.044 0.072 0.818 0.634 0.667 ----- RESID 148 (I): -0.318 -0.278 -0.753 1.073 0.414 ----- RESID 149 (Q): -0.095 -0.346 -0.020 0.877 0.870 ----- RESID 150 (R): 0.389 -0.245 0.212 0.183 -0.159 ----- RESID 151 (I): -1.514 -0.128 1.171 0.533 0.961 ----- RESID 152 (L): -1.993 0.176 -0.217 -0.489 1.244 ----- RESID 153 (E): -2.487 0.231 -0.824 -1.056 -0.393 ----- RESID 154 (V): 0.812 0.429 0.017 -2.066 0.671 ----- RESID 155 (E): 2.239 0.476 -0.311 -0.331 0.158 ----- RESID 156 (L): 2.335 0.038 -0.615 -0.554 -0.013 ----- RESID 157 (E): 2.155 -0.159 -1.104 -0.276 0.212 ----- RESID 158 (H): -3.110 -0.191 -1.763 1.543 2.482 ----- RESID 159 (H): 2.397 -0.027 ----- -0.243 -1.709 ----- DATA CS_STAT_INFO N RMS: 3.135 ppm Count: 142 Average Difference: 0.479 +/- 3.110 ppm DATA CS_STAT_INFO HA RMS: 0.453 ppm Count: 157 Average Difference: -0.073 +/- 0.449 ppm DATA CS_STAT_INFO C RMS: 1.214 ppm Count: 142 Average Difference: 0.119 +/- 1.212 ppm DATA CS_STAT_INFO CA RMS: 1.173 ppm Count: 156 Average Difference: -0.208 +/- 1.158 ppm DATA CS_STAT_INFO CB RMS: 1.413 ppm Count: 146 Average Difference: -0.405 +/- 1.358 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.400 4.400 4.503 -0.103 RESID 2 (P): CA 62.400 62.400 62.850 -0.450 RESID 2 (P): CB 32.800 32.800 31.877 0.923 RESID 3 (K): HA 4.480 4.480 4.489 -0.009 RESID 3 (K): C 176.600 176.600 174.860 1.740 RESID 3 (K): CA 55.900 55.900 55.653 0.247 RESID 3 (K): CB 34.200 34.200 34.595 -0.395 RESID 4 (S): N 117.800 117.800 112.246 5.554 RESID 4 (S): HA 4.220 4.220 4.122 0.098 RESID 4 (S): C 174.100 174.100 174.096 0.004 RESID 4 (S): CA 59.700 59.700 58.389 1.311 RESID 4 (S): CB 63.700 63.700 63.418 0.282 RESID 5 (L): N 124.700 124.700 122.523 2.177 RESID 5 (L): HA 4.800 4.800 4.184 0.616 RESID 5 (L): C 175.500 175.500 174.785 0.715 RESID 5 (L): CA 54.000 54.000 54.040 -0.040 RESID 5 (L): CB 43.200 43.200 39.457 3.743 RESID 6 (T): N 111.200 111.200 113.500 -2.300 RESID 6 (T): HA 5.620 5.620 3.993 1.627 RESID 6 (T): C 174.500 174.500 172.452 2.048 RESID 6 (T): CA 59.700 59.700 61.497 -1.797 RESID 6 (T): CB 73.000 73.000 71.402 1.598 RESID 7 (F): N 120.700 120.700 123.648 -2.948 RESID 7 (F): HA 4.750 4.750 4.751 -0.001 RESID 7 (F): C 172.100 172.100 172.740 -0.640 RESID 7 (F): CA 59.300 59.300 56.950 2.350 RESID 7 (F): CB 43.500 43.500 43.443 0.057 RESID 8 (E): N 122.100 122.100 122.067 0.033 RESID 8 (E): HA 5.380 5.380 5.066 0.314 RESID 8 (E): C 172.500 172.500 173.905 -1.405 RESID 8 (E): CA 54.500 54.500 54.032 0.468 RESID 8 (E): CB 33.500 33.500 33.131 0.369 RESID 9 (D): N 117.400 117.400 120.903 -3.503 RESID 9 (D): HA 4.820 4.820 4.747 0.073 RESID 9 (D): C 173.500 173.500 173.844 -0.344 RESID 9 (D): CA 53.100 53.100 52.887 0.213 RESID 9 (D): CB 45.100 45.100 43.701 1.399 RESID 10 (S): N 113.600 113.600 115.727 -2.127 RESID 10 (S): HA 5.990 5.990 5.631 0.359 RESID 10 (S): C 172.600 172.600 173.037 -0.437 RESID 10 (S): CA 57.300 57.300 57.199 0.101 RESID 10 (S): CB 68.100 68.100 66.267 1.833 RESID 11 (I): N 122.700 122.700 120.865 1.835 RESID 11 (I): HA 4.520 4.520 4.442 0.078 RESID 11 (I): C 171.300 171.300 173.428 -2.128 RESID 11 (I): CA 61.000 61.000 60.917 0.083 RESID 11 (I): CB 43.400 43.400 42.091 1.309 RESID 12 (N): N 124.600 124.600 125.668 -1.068 RESID 12 (N): HA 5.280 5.280 5.031 0.249 RESID 12 (N): C 174.700 174.700 174.834 -0.134 RESID 12 (N): CA 52.300 52.300 52.443 -0.143 RESID 12 (N): CB 38.600 38.600 38.079 0.521 RESID 13 (I): N 122.900 122.900 124.359 -1.459 RESID 13 (I): HA 4.450 4.450 4.255 0.195 RESID 13 (I): C 175.300 175.300 175.569 -0.269 RESID 13 (I): CA 60.300 60.300 60.654 -0.354 RESID 13 (I): CB 41.600 41.600 39.547 2.053 RESID 14 (A): N 136.600 136.600 127.039 9.561 RESID 14 (A): HA 4.700 4.700 4.716 -0.016 RESID 14 (A): C 175.100 175.100 176.048 -0.948 RESID 14 (A): CA 51.000 51.000 51.204 -0.204 RESID 14 (A): CB 16.300 16.300 18.567 -2.267 RESID 15 (A): N 122.100 122.100 122.410 -0.310 RESID 15 (A): HA 4.760 4.760 4.731 0.029 RESID 15 (A): CA 50.000 50.000 49.031 0.970 RESID 15 (A): CB 21.100 21.100 20.459 0.641 RESID 16 (P): HA 4.610 4.610 4.473 0.137 RESID 16 (P): C 179.200 179.200 177.536 1.664 RESID 16 (P): CA 62.100 62.100 62.629 -0.529 RESID 16 (P): CB 33.100 33.100 32.704 0.396 RESID 17 (I): N 124.400 124.400 120.698 3.702 RESID 17 (I): HA 3.990 3.990 3.759 0.231 RESID 17 (I): C 175.800 175.800 177.078 -1.278 RESID 17 (I): CA 65.700 65.700 64.238 1.462 RESID 17 (I): CB 38.700 38.700 38.256 0.444 RESID 18 (N): N 117.200 117.200 116.346 0.854 RESID 18 (N): HA 4.690 4.690 4.457 0.233 RESID 18 (N): C 178.700 178.700 177.207 1.493 RESID 18 (N): CA 55.800 55.800 56.035 -0.235 RESID 18 (N): CB 37.100 37.100 36.849 0.251 RESID 19 (Q): N 120.300 120.300 120.066 0.234 RESID 19 (Q): HA 4.120 4.120 4.244 -0.124 RESID 19 (Q): C 178.500 178.500 178.589 -0.089 RESID 19 (Q): CA 58.300 58.300 58.424 -0.124 RESID 19 (Q): CB 28.300 28.300 28.444 -0.144 RESID 20 (V): N 120.300 120.300 120.413 -0.113 RESID 20 (V): HA 3.450 3.450 3.645 -0.195 RESID 20 (V): C 177.500 177.500 177.885 -0.385 RESID 20 (V): CA 66.200 66.200 66.629 -0.430 RESID 20 (V): CB 30.900 30.900 31.763 -0.863 RESID 21 (Y): N 118.800 118.800 121.137 -2.337 RESID 21 (Y): HA 3.580 3.580 4.169 -0.589 RESID 21 (Y): C 177.800 177.800 177.187 0.613 RESID 21 (Y): CA 62.900 62.900 61.469 1.431 RESID 21 (Y): CB 38.400 38.400 38.369 0.031 RESID 22 (A): N 120.400 120.400 121.740 -1.340 RESID 22 (A): HA 3.760 3.760 3.993 -0.233 RESID 22 (A): C 178.000 178.000 178.537 -0.537 RESID 22 (A): CA 54.700 54.700 54.706 -0.006 RESID 22 (A): CB 18.500 18.500 18.653 -0.153 RESID 23 (L): N 116.400 116.400 115.414 0.986 RESID 23 (L): HA 4.230 4.230 4.293 -0.063 RESID 23 (L): C 177.200 177.200 178.154 -0.954 RESID 23 (L): CA 58.000 58.000 55.277 2.723 RESID 23 (L): CB 42.400 42.400 41.264 1.136 RESID 24 (V): N 128.600 128.600 117.967 10.633 RESID 24 (V): HA 3.360 3.360 3.824 -0.464 RESID 24 (V): C 175.200 175.200 176.323 -1.123 RESID 24 (V): CA 64.300 64.300 64.829 -0.529 RESID 24 (V): CB 30.800 30.800 32.439 -1.639 RESID 25 (S): N 108.500 108.500 113.432 -4.932 RESID 25 (S): HA 2.520 2.520 4.408 -1.888 RESID 25 (S): CA 58.200 58.200 56.961 1.239 RESID 25 (S): CB 63.600 63.600 64.306 -0.706 RESID 26 (D): HA 4.910 4.910 4.368 0.542 RESID 26 (D): C 175.500 175.500 176.000 -0.500 RESID 26 (D): CA 51.200 51.200 52.665 -1.465 RESID 26 (D): CB 38.100 38.100 40.315 -2.215 RESID 27 (I): N 123.500 123.500 123.028 0.472 RESID 27 (I): HA 3.390 3.390 3.569 -0.179 RESID 27 (I): C 178.900 178.900 175.030 3.870 RESID 27 (I): CA 61.700 61.700 62.047 -0.347 RESID 27 (I): CB 36.600 36.600 36.241 0.359 RESID 28 (T): N 112.500 112.500 118.453 -5.953 RESID 28 (T): HA 4.350 4.350 3.822 0.528 RESID 28 (T): C 176.500 176.500 174.622 1.878 RESID 28 (T): CA 64.000 64.000 63.921 0.079 RESID 28 (T): CB 68.600 68.600 68.339 0.261 RESID 29 (R): N 121.100 121.100 119.558 1.542 RESID 29 (R): HA 4.280 4.280 4.049 0.231 RESID 29 (R): CA 56.200 56.200 57.486 -1.286 RESID 29 (R): CB 30.600 30.600 30.889 -0.289 RESID 30 (T): HA 5.870 5.870 4.394 1.476 RESID 30 (T): C 174.000 174.000 173.669 0.331 RESID 30 (T): CA 66.000 66.000 61.192 4.808 RESID 30 (T): CB 69.400 69.400 68.651 0.749 RESID 31 (G): N 106.200 106.200 113.639 -7.439 RESID 31 (G): C 175.200 175.200 174.536 0.664 RESID 31 (G): CA 46.200 46.200 44.492 1.708 RESID 32 (E): N 118.400 118.400 121.787 -3.387 RESID 32 (E): HA 3.970 3.970 3.858 0.112 RESID 32 (E): C 177.500 177.500 176.660 0.840 RESID 32 (E): CA 58.800 58.800 57.556 1.244 RESID 32 (E): CB 29.800 29.800 29.760 0.040 RESID 33 (W): N 113.200 113.200 119.650 -6.450 RESID 33 (W): HA 4.940 4.940 4.693 0.247 RESID 33 (W): C 175.300 175.300 176.113 -0.813 RESID 33 (W): CA 56.400 56.400 57.620 -1.220 RESID 33 (W): CB 30.600 30.600 30.234 0.366 RESID 34 (S): N 118.600 118.600 116.318 2.282 RESID 34 (S): HA 4.930 4.930 4.877 0.053 RESID 34 (S): CA 54.700 54.700 56.622 -1.922 RESID 34 (S): CB 63.000 63.000 63.758 -0.758 RESID 35 (P): HA 4.460 4.460 4.513 -0.053 RESID 35 (P): C 177.100 177.100 176.672 0.428 RESID 35 (P): CA 64.500 64.500 62.541 1.960 RESID 35 (P): CB 32.300 32.300 33.257 -0.957 RESID 36 (V): N 113.900 113.900 111.690 2.210 RESID 36 (V): HA 4.100 4.100 4.475 -0.375 RESID 36 (V): C 174.200 174.200 175.345 -1.145 RESID 36 (V): CA 62.900 62.900 62.085 0.815 RESID 36 (V): CB 32.500 32.500 31.072 1.428 RESID 37 (C): N 121.000 121.000 118.450 2.550 RESID 37 (C): HA 4.460 4.460 5.228 -0.768 RESID 37 (C): C 173.600 173.600 174.243 -0.643 RESID 37 (C): CA 58.500 58.500 57.996 0.504 RESID 37 (C): CB 27.000 27.000 30.216 -3.216 RESID 38 (E): N 129.300 129.300 125.936 3.364 RESID 38 (E): HA 4.140 4.140 4.222 -0.082 RESID 38 (E): C 176.500 176.500 176.286 0.214 RESID 38 (E): CA 57.900 57.900 57.908 -0.008 RESID 38 (E): CB 31.800 31.800 30.597 1.203 RESID 39 (K): N 117.100 117.100 119.386 -2.286 RESID 39 (K): HA 4.470 4.470 4.229 0.241 RESID 39 (K): C 173.600 173.600 173.973 -0.373 RESID 39 (K): CA 55.800 55.800 55.441 0.359 RESID 39 (K): CB 36.500 36.500 33.807 2.693 RESID 40 (C): N 125.100 125.100 122.985 2.115 RESID 40 (C): HA 5.410 5.410 5.208 0.202 RESID 40 (C): C 173.000 173.000 173.528 -0.528 RESID 40 (C): CA 57.100 57.100 57.272 -0.172 RESID 40 (C): CB 30.100 30.100 29.742 0.358 RESID 41 (W): N 124.300 124.300 126.027 -1.727 RESID 41 (W): HA 4.830 4.830 4.891 -0.061 RESID 41 (W): C 174.100 174.100 175.565 -1.465 RESID 41 (W): CA 56.300 56.300 55.875 0.425 RESID 41 (W): CB 32.400 32.400 30.888 1.512 RESID 42 (W): N 123.700 123.700 126.214 -2.514 RESID 42 (W): HA 4.830 4.830 4.663 0.167 RESID 42 (W): C 178.200 178.200 176.642 1.558 RESID 42 (W): CA 57.000 57.000 56.217 0.783 RESID 42 (W): CB 31.600 31.600 30.596 1.004 RESID 43 (D): N 124.400 124.400 128.203 -3.803 RESID 43 (D): HA 4.680 4.680 4.460 0.220 RESID 43 (D): C 176.300 176.300 177.064 -0.764 RESID 43 (D): CA 56.300 56.300 56.725 -0.425 RESID 43 (D): CB 40.300 40.300 41.483 -1.183 RESID 44 (E): N 119.400 119.400 118.588 0.812 RESID 44 (E): HA 4.270 4.270 3.673 0.597 RESID 44 (E): C 176.500 176.500 177.855 -1.355 RESID 44 (E): CA 57.600 57.600 58.541 -0.941 RESID 44 (E): CB 30.200 30.200 28.400 1.800 RESID 45 (D): N 118.300 118.300 118.388 -0.088 RESID 45 (D): HA 4.480 4.480 4.369 0.111 RESID 45 (D): C 175.900 175.900 177.821 -1.921 RESID 45 (D): CA 56.000 56.000 56.543 -0.543 RESID 45 (D): CB 40.200 40.200 41.139 -0.939 RESID 46 (E): N 118.200 118.200 117.202 0.998 RESID 46 (E): HA 4.460 4.460 4.370 0.090 RESID 46 (E): C 175.200 175.200 176.628 -1.428 RESID 46 (E): CA 56.600 56.600 56.338 0.262 RESID 46 (E): CB 30.800 30.800 31.275 -0.475 RESID 47 (G): N 106.400 106.400 109.166 -2.766 RESID 47 (G): CA 43.600 43.600 44.210 -0.610 RESID 48 (P): HA 4.590 4.590 5.059 -0.469 RESID 48 (P): C 173.400 173.400 176.063 -2.663 RESID 48 (P): CA 63.100 63.100 62.547 0.553 RESID 48 (P): CB 29.100 29.100 31.769 -2.669 RESID 49 (V): N 121.900 121.900 118.631 3.269 RESID 49 (V): HA 4.610 4.610 4.583 0.027 RESID 49 (V): C 175.100 175.100 175.012 0.088 RESID 49 (V): CA 59.300 59.300 58.149 1.151 RESID 49 (V): CB 35.500 35.500 34.630 0.870 RESID 50 (V): N 121.700 121.700 121.130 0.570 RESID 50 (V): HA 3.300 3.300 4.069 -0.769 RESID 50 (V): C 177.400 177.400 177.133 0.267 RESID 50 (V): CA 66.200 66.200 63.498 2.701 RESID 50 (V): CB 31.300 31.300 31.306 -0.006 RESID 51 (G): N 115.800 115.800 116.372 -0.572 RESID 51 (G): C 174.200 174.200 173.366 0.834 RESID 51 (G): CA 44.600 44.600 44.855 -0.255 RESID 52 (A): N 123.000 123.000 122.695 0.305 RESID 52 (A): HA 4.550 4.550 4.149 0.401 RESID 52 (A): C 177.300 177.300 175.386 1.914 RESID 52 (A): CA 52.800 52.800 51.417 1.383 RESID 52 (A): CB 23.100 23.100 20.760 2.340 RESID 53 (H): N 115.900 115.900 114.415 1.485 RESID 53 (H): HA 6.020 6.020 5.529 0.491 RESID 53 (H): C 174.200 174.200 174.469 -0.269 RESID 53 (H): CA 55.200 55.200 54.554 0.646 RESID 53 (H): CB 32.100 32.100 31.095 1.005 RESID 54 (F): N 115.800 115.800 122.060 -6.260 RESID 54 (F): HA 5.150 5.150 5.175 -0.025 RESID 54 (F): C 172.600 172.600 174.724 -2.124 RESID 54 (F): CA 55.500 55.500 55.724 -0.224 RESID 54 (F): CB 41.700 41.700 40.023 1.677 RESID 55 (T): N 118.300 118.300 120.750 -2.450 RESID 55 (T): HA 4.770 4.770 4.743 0.027 RESID 55 (T): C 171.800 171.800 173.838 -2.038 RESID 55 (T): CA 61.000 61.000 62.234 -1.234 RESID 55 (T): CB 70.200 70.200 69.446 0.754 RESID 56 (G): N 110.500 110.500 112.932 -2.432 RESID 56 (G): C 171.100 171.100 172.047 -0.947 RESID 56 (G): CA 44.300 44.300 44.075 0.225 RESID 57 (R): N 123.800 123.800 126.429 -2.629 RESID 57 (R): HA 4.660 4.660 4.584 0.076 RESID 57 (R): C 172.900 172.900 174.878 -1.978 RESID 57 (R): CA 55.300 55.300 54.897 0.403 RESID 57 (R): CB 32.500 32.500 31.035 1.465 RESID 58 (N): N 127.200 127.200 126.148 1.052 RESID 58 (N): HA 5.060 5.060 5.320 -0.260 RESID 58 (N): C 173.100 173.100 174.019 -0.919 RESID 58 (N): CA 51.900 51.900 53.620 -1.720 RESID 58 (N): CB 38.800 38.800 39.971 -1.171 RESID 59 (V): N 121.400 121.400 125.137 -3.737 RESID 59 (V): HA 4.680 4.680 4.458 0.222 RESID 59 (V): C 175.100 175.100 174.243 0.857 RESID 59 (V): CA 62.400 62.400 60.730 1.670 RESID 59 (V): CB 35.800 35.800 34.533 1.267 RESID 60 (T): N 118.000 118.000 119.590 -1.590 RESID 60 (T): HA 5.000 5.000 5.017 -0.017 RESID 60 (T): CA 58.900 58.900 58.596 0.304 RESID 60 (T): CB 70.200 70.200 70.153 0.047 RESID 61 (P): HA 4.280 4.280 4.349 -0.069 RESID 61 (P): C 177.700 177.700 177.433 0.267 RESID 61 (P): CA 65.500 65.500 64.479 1.021 RESID 61 (P): CB 31.800 31.800 31.862 -0.062 RESID 62 (E): N 111.700 111.700 116.922 -5.222 RESID 62 (E): HA 4.280 4.280 4.243 0.037 RESID 62 (E): C 176.500 176.500 177.010 -0.510 RESID 62 (E): CA 57.600 57.600 57.264 0.336 RESID 62 (E): CB 31.000 31.000 30.421 0.579 RESID 63 (R): N 118.000 118.000 118.678 -0.678 RESID 63 (R): HA 4.690 4.690 4.743 -0.053 RESID 63 (R): C 174.000 174.000 174.263 -0.263 RESID 63 (R): CA 56.700 56.700 54.580 2.120 RESID 63 (R): CB 33.700 33.700 33.959 -0.259 RESID 64 (T): N 120.700 120.700 117.617 3.083 RESID 64 (T): HA 5.780 5.780 5.397 0.383 RESID 64 (T): C 174.000 174.000 173.291 0.709 RESID 64 (T): CA 61.600 61.600 61.510 0.090 RESID 64 (T): CB 71.700 71.700 70.540 1.159 RESID 65 (W): N 128.000 128.000 129.700 -1.700 RESID 65 (W): HA 5.170 5.170 4.937 0.233 RESID 65 (W): C 172.800 172.800 173.309 -0.509 RESID 65 (W): CA 57.300 57.300 56.765 0.535 RESID 65 (W): CB 32.900 32.900 33.427 -0.527 RESID 66 (E): N 120.800 120.800 126.241 -5.441 RESID 66 (E): HA 5.590 5.590 4.634 0.956 RESID 66 (E): C 177.300 177.300 175.067 2.233 RESID 66 (E): CA 54.200 54.200 55.028 -0.828 RESID 66 (E): CB 32.700 32.700 31.789 0.911 RESID 67 (T): N 113.700 113.700 118.194 -4.494 RESID 67 (T): HA 4.750 4.750 4.762 -0.012 RESID 67 (T): C 173.300 173.300 173.747 -0.447 RESID 67 (T): CA 59.500 59.500 60.346 -0.846 RESID 67 (T): CB 71.500 71.500 70.717 0.783 RESID 68 (R): N 125.300 125.300 124.942 0.358 RESID 68 (R): HA 4.860 4.860 4.940 -0.080 RESID 68 (R): C 175.700 175.700 174.990 0.710 RESID 68 (R): CA 55.000 55.000 53.856 1.144 RESID 68 (R): CB 31.700 31.700 31.089 0.611 RESID 69 (S): N 122.000 122.000 118.364 3.636 RESID 69 (S): HA 5.570 5.570 4.917 0.653 RESID 69 (S): C 172.200 172.200 172.971 -0.771 RESID 69 (S): CA 58.000 58.000 57.097 0.903 RESID 69 (S): CB 66.700 66.700 64.563 2.137 RESID 70 (E): N 121.900 121.900 126.822 -4.922 RESID 70 (E): HA 5.200 5.200 4.944 0.256 RESID 70 (E): C 176.000 176.000 176.527 -0.527 RESID 70 (E): CA 53.600 53.600 53.873 -0.273 RESID 70 (E): CB 34.700 34.700 31.150 3.550 RESID 71 (V): N 126.600 126.600 128.661 -2.061 RESID 71 (V): HA 4.250 4.250 4.201 0.049 RESID 71 (V): C 177.600 177.600 176.799 0.801 RESID 71 (V): CA 64.800 64.800 63.327 1.473 RESID 71 (V): CB 32.200 32.200 30.498 1.702 RESID 72 (I): N 123.200 123.200 125.881 -2.681 RESID 72 (I): HA 4.730 4.730 4.259 0.471 RESID 72 (I): C 175.200 175.200 176.002 -0.802 RESID 72 (I): CA 62.000 62.000 62.788 -0.788 RESID 72 (I): CB 39.600 39.600 38.665 0.935 RESID 73 (V): N 121.700 121.700 120.112 1.588 RESID 73 (V): HA 4.200 4.200 4.400 -0.200 RESID 73 (V): C 172.000 172.000 173.666 -1.666 RESID 73 (V): CA 62.100 62.100 61.094 1.006 RESID 73 (V): CB 34.700 34.700 35.755 -1.055 RESID 74 (A): N 131.100 131.100 131.216 -0.116 RESID 74 (A): HA 5.320 5.320 5.035 0.285 RESID 74 (A): C 174.900 174.900 176.352 -1.452 RESID 74 (A): CA 52.700 52.700 51.440 1.260 RESID 74 (A): CB 18.300 18.300 20.112 -1.812 RESID 75 (E): N 126.100 126.100 124.419 1.681 RESID 75 (E): HA 4.970 4.970 4.884 0.086 RESID 75 (E): CA 52.100 52.100 52.841 -0.741 RESID 75 (E): CB 31.300 31.300 31.534 -0.234 RESID 76 (P): HA 2.620 2.620 4.174 -1.554 RESID 76 (P): CA 63.900 63.900 63.821 0.080 RESID 76 (P): CB 31.900 31.900 30.912 0.988 RESID 77 (N): HA 3.760 3.760 3.995 -0.235 RESID 77 (N): C 172.700 172.700 174.238 -1.538 RESID 77 (N): CA 55.100 55.100 54.248 0.852 RESID 77 (N): CB 36.900 36.900 37.528 -0.628 RESID 78 (R): N 115.300 115.300 115.812 -0.512 RESID 78 (R): HA 4.900 4.900 4.892 0.008 RESID 78 (R): C 176.000 176.000 174.378 1.622 RESID 78 (R): CA 58.300 58.300 57.340 0.960 RESID 78 (R): CB 34.000 34.000 33.944 0.056 RESID 79 (C): N 117.700 117.700 118.244 -0.544 RESID 79 (C): HA 5.670 5.670 5.209 0.461 RESID 79 (C): C 172.200 172.200 173.014 -0.814 RESID 79 (C): CA 58.200 58.200 58.442 -0.242 RESID 79 (C): CB 29.500 29.500 29.404 0.096 RESID 80 (F): N 129.500 129.500 126.965 2.535 RESID 80 (F): HA 5.520 5.520 5.345 0.175 RESID 80 (F): C 173.400 173.400 174.396 -0.996 RESID 80 (F): CA 57.900 57.900 56.155 1.745 RESID 80 (F): CB 43.800 43.800 41.665 2.135 RESID 81 (G): N 114.500 114.500 114.927 -0.427 RESID 81 (G): C 171.900 171.900 172.089 -0.189 RESID 81 (G): CA 46.600 46.600 44.262 2.338 RESID 82 (W): N 121.700 121.700 120.998 0.702 RESID 82 (W): HA 5.790 5.790 5.667 0.123 RESID 82 (W): C 171.500 171.500 173.652 -2.152 RESID 82 (W): CA 57.400 57.400 54.436 2.964 RESID 82 (W): CB 33.900 33.900 32.132 1.768 RESID 83 (S): N 113.600 113.600 115.700 -2.100 RESID 83 (S): HA 5.680 5.680 5.283 0.397 RESID 83 (S): C 174.500 174.500 174.453 0.047 RESID 83 (S): CA 54.800 54.800 55.827 -1.027 RESID 83 (S): CB 66.700 66.700 64.526 2.174 RESID 84 (V): N 125.400 125.400 129.770 -4.370 RESID 84 (V): HA 4.850 4.850 4.169 0.681 RESID 84 (V): C 176.500 176.500 176.961 -0.461 RESID 84 (V): CA 61.400 61.400 63.380 -1.980 RESID 84 (V): CB 34.600 34.600 31.681 2.919 RESID 85 (T): N 120.300 120.300 120.272 0.028 RESID 85 (T): HA 3.720 3.720 3.990 -0.270 RESID 85 (T): C 173.500 173.500 173.783 -0.283 RESID 85 (T): CA 62.900 62.900 64.920 -2.020 RESID 85 (T): CB 66.600 66.600 68.379 -1.779 RESID 86 (D): N 119.000 119.000 122.984 -3.984 RESID 86 (D): HA 4.220 4.220 4.610 -0.390 RESID 86 (D): C 177.100 177.100 175.447 1.653 RESID 86 (D): CA 54.700 54.700 54.575 0.126 RESID 86 (D): CB 39.700 39.700 41.380 -1.680 RESID 87 (G): N 103.400 103.400 113.529 -10.129 RESID 87 (G): C 175.000 175.000 173.066 1.934 RESID 87 (G): CA 45.600 45.600 45.742 -0.143 RESID 88 (N): N 122.300 122.300 116.450 5.850 RESID 88 (N): HA 4.110 4.110 4.554 -0.444 RESID 88 (N): C 174.500 174.500 173.416 1.084 RESID 88 (N): CA 55.600 55.600 53.921 1.679 RESID 88 (N): CB 38.200 38.200 40.881 -2.681 RESID 89 (V): N 115.700 115.700 120.284 -4.584 RESID 89 (V): HA 4.830 4.830 4.291 0.539 RESID 89 (V): C 174.700 174.700 174.501 0.199 RESID 89 (V): CA 59.600 59.600 61.770 -2.170 RESID 89 (V): CB 37.000 37.000 34.426 2.574 RESID 90 (K): N 123.600 123.600 122.991 0.609 RESID 90 (K): HA 5.010 5.010 5.095 -0.085 RESID 90 (K): C 174.100 174.100 174.834 -0.734 RESID 90 (K): CA 54.900 54.900 55.116 -0.216 RESID 90 (K): CB 36.300 36.300 36.516 -0.216 RESID 91 (W): N 124.600 124.600 123.326 1.274 RESID 91 (W): HA 5.100 5.100 4.968 0.132 RESID 91 (W): C 174.600 174.600 174.633 -0.033 RESID 91 (W): CA 54.900 54.900 56.089 -1.189 RESID 91 (W): CB 30.800 30.800 31.662 -0.862 RESID 92 (I): N 118.000 118.000 122.624 -4.624 RESID 92 (I): HA 4.560 4.560 4.339 0.221 RESID 92 (I): C 176.300 176.300 173.964 2.336 RESID 92 (I): CA 60.800 60.800 59.170 1.630 RESID 92 (I): CB 42.100 42.100 38.316 3.784 RESID 93 (Y): N 127.700 127.700 128.920 -1.220 RESID 93 (Y): HA 5.850 5.850 4.693 1.157 RESID 93 (Y): C 175.300 175.300 174.891 0.409 RESID 93 (Y): CA 57.100 57.100 57.187 -0.087 RESID 93 (Y): CB 40.800 40.800 38.988 1.812 RESID 94 (S): N 117.900 117.900 119.152 -1.252 RESID 94 (S): HA 5.510 5.510 5.247 0.263 RESID 94 (S): C 172.700 172.700 173.596 -0.896 RESID 94 (S): CA 57.300 57.300 57.626 -0.326 RESID 94 (S): CB 65.600 65.600 64.345 1.255 RESID 95 (M): N 119.600 119.600 121.499 -1.899 RESID 95 (M): HA 5.840 5.840 5.466 0.374 RESID 95 (M): C 173.800 173.800 174.387 -0.587 RESID 95 (M): CA 54.200 54.200 54.727 -0.527 RESID 95 (M): CB 37.400 37.400 36.180 1.220 RESID 96 (E): N 119.100 119.100 123.953 -4.853 RESID 96 (E): HA 4.970 4.970 4.989 -0.019 RESID 96 (E): CA 52.900 52.900 53.252 -0.351 RESID 96 (E): CB 33.000 33.000 32.762 0.238 RESID 97 (P): HA 4.820 4.820 4.622 0.198 RESID 97 (P): C 176.300 176.300 176.234 0.066 RESID 97 (P): CA 63.100 63.100 62.513 0.587 RESID 97 (P): CB 32.700 32.700 32.345 0.355 RESID 98 (L): N 122.900 122.900 122.880 0.020 RESID 98 (L): HA 4.530 4.530 4.673 -0.143 RESID 98 (L): C 176.200 176.200 177.159 -0.959 RESID 98 (L): CA 54.200 54.200 52.868 1.332 RESID 98 (L): CB 44.100 44.100 44.637 -0.537 RESID 99 (E): N 124.700 124.700 118.991 5.709 RESID 99 (E): HA 3.860 3.860 4.121 -0.261 RESID 99 (E): C 176.900 176.900 178.341 -1.441 RESID 99 (E): CA 59.500 59.500 58.264 1.236 RESID 99 (E): CB 28.000 28.000 29.936 -1.936 RESID 100 (E): N 118.200 118.200 119.307 -1.107 RESID 100 (E): HA 4.430 4.430 4.211 0.219 RESID 100 (E): C 176.200 176.200 177.348 -1.148 RESID 100 (E): CA 56.400 56.400 57.916 -1.516 RESID 100 (E): CB 29.900 29.900 29.964 -0.064 RESID 101 (G): N 110.100 110.100 105.721 4.379 RESID 101 (G): C 174.100 174.100 172.899 1.201 RESID 101 (G): CA 45.000 45.000 45.265 -0.265 RESID 102 (T): N 120.200 120.200 118.389 1.811 RESID 102 (T): HA 4.850 4.850 5.009 -0.159 RESID 102 (T): C 172.700 172.700 173.095 -0.395 RESID 102 (T): CA 63.700 63.700 62.753 0.947 RESID 102 (T): CB 73.600 73.600 72.608 0.992 RESID 103 (V): N 125.600 125.600 126.751 -1.151 RESID 103 (V): HA 4.910 4.910 4.480 0.430 RESID 103 (V): C 175.000 175.000 174.555 0.445 RESID 103 (V): CA 61.300 61.300 62.128 -0.828 RESID 103 (V): CB 32.700 32.700 32.084 0.616 RESID 104 (L): N 133.900 133.900 131.548 2.352 RESID 104 (L): HA 5.140 5.140 5.081 0.059 RESID 104 (L): C 173.800 173.800 175.500 -1.700 RESID 104 (L): CA 53.300 53.300 53.532 -0.232 RESID 104 (L): CB 46.100 46.100 42.494 3.606 RESID 105 (T): N 124.400 124.400 124.478 -0.078 RESID 105 (T): HA 5.210 5.210 4.720 0.490 RESID 105 (T): C 173.500 173.500 173.579 -0.079 RESID 105 (T): CA 61.500 61.500 61.528 -0.028 RESID 105 (T): CB 71.100 71.100 69.509 1.591 RESID 106 (E): N 126.900 126.900 127.809 -0.909 RESID 106 (E): HA 5.360 5.360 5.273 0.087 RESID 106 (E): C 173.400 173.400 175.235 -1.835 RESID 106 (E): CA 54.400 54.400 53.633 0.767 RESID 106 (E): CB 32.000 32.000 31.890 0.110 RESID 107 (S): N 120.800 120.800 116.008 4.792 RESID 107 (S): HA 5.470 5.470 4.664 0.806 RESID 107 (S): C 171.600 171.600 172.913 -1.313 RESID 107 (S): CA 56.000 56.000 57.551 -1.551 RESID 107 (S): CB 66.700 66.700 64.748 1.952 RESID 108 (W): N 124.600 124.600 131.116 -6.516 RESID 108 (W): HA 4.680 4.680 4.690 -0.010 RESID 108 (W): C 175.000 175.000 174.498 0.502 RESID 108 (W): CA 55.900 55.900 55.628 0.272 RESID 108 (W): CB 33.600 33.600 30.649 2.950 RESID 109 (E): N 127.200 127.200 127.572 -0.372 RESID 109 (E): HA 4.500 4.500 4.205 0.295 RESID 109 (E): C 172.300 172.300 173.720 -1.420 RESID 109 (E): CA 54.100 54.100 54.769 -0.669 RESID 109 (E): CB 32.900 32.900 34.035 -1.135 RESID 110 (F): N 129.400 129.400 123.499 5.901 RESID 110 (F): HA 4.690 4.690 4.858 -0.168 RESID 110 (F): C 177.100 177.100 175.507 1.593 RESID 110 (F): CA 54.000 54.000 57.361 -3.361 RESID 110 (F): CB 38.500 38.500 41.144 -2.644 RESID 111 (T): N 117.800 117.800 122.658 -4.858 RESID 111 (T): HA 4.510 4.510 4.500 0.010 RESID 111 (T): CA 61.800 61.800 60.748 1.052 RESID 111 (T): CB 66.100 66.100 68.349 -2.249 RESID 113 (K): HA 3.990 3.990 4.117 -0.127 RESID 113 (K): C 179.200 179.200 178.174 1.026 RESID 114 (G): N 110.100 110.100 107.493 2.607 RESID 114 (G): CA 47.100 47.100 46.871 0.229 RESID 115 (Q): N 121.100 121.100 120.055 1.045 RESID 115 (Q): HA 4.010 4.010 4.555 -0.545 RESID 115 (Q): C 178.000 178.000 178.227 -0.227 RESID 115 (Q): CA 59.900 59.900 58.476 1.424 RESID 115 (Q): CB 29.400 29.400 27.491 1.909 RESID 116 (R): HA 4.140 4.140 4.259 -0.119 RESID 116 (R): C 177.900 177.900 177.785 0.115 RESID 116 (R): CA 59.500 59.500 58.311 1.189 RESID 116 (R): CB 30.000 30.000 30.200 -0.200 RESID 117 (F): N 120.800 120.800 120.926 -0.126 RESID 117 (F): HA 4.470 4.470 4.124 0.346 RESID 117 (F): C 178.100 178.100 176.885 1.215 RESID 117 (F): CA 61.200 61.200 61.655 -0.455 RESID 117 (F): CB 39.000 39.000 38.753 0.247 RESID 118 (F): N 119.600 119.600 116.827 2.773 RESID 118 (F): HA 4.230 4.230 4.130 0.100 RESID 118 (F): C 178.500 178.500 177.914 0.586 RESID 118 (F): CA 62.300 62.300 62.114 0.186 RESID 118 (F): CB 39.200 39.200 38.235 0.965 RESID 119 (H): N 120.900 120.900 119.340 1.560 RESID 119 (H): HA 4.620 4.620 4.270 0.350 RESID 119 (H): C 178.500 178.500 177.705 0.795 RESID 119 (H): CA 59.900 59.900 60.119 -0.219 RESID 119 (H): CB 29.700 29.700 29.927 -0.227 RESID 120 (D): N 120.400 120.400 119.157 1.243 RESID 120 (D): HA 4.330 4.330 4.388 -0.058 RESID 120 (D): C 177.500 177.500 177.571 -0.071 RESID 120 (D): CA 57.200 57.200 56.143 1.057 RESID 120 (D): CB 40.500 40.500 40.663 -0.163 RESID 121 (K): N 118.100 118.100 118.346 -0.246 RESID 121 (K): HA 3.810 3.810 3.826 -0.016 RESID 121 (K): C 178.200 178.200 177.220 0.980 RESID 121 (K): CA 58.100 58.100 57.993 0.107 RESID 121 (K): CB 33.200 33.200 32.448 0.752 RESID 122 (F): N 112.800 112.800 113.487 -0.687 RESID 122 (F): HA 4.680 4.680 4.618 0.062 RESID 122 (F): C 177.600 177.600 177.192 0.408 RESID 122 (F): CA 58.100 58.100 58.896 -0.796 RESID 122 (F): CB 40.000 40.000 41.101 -1.101 RESID 123 (G): N 112.200 112.200 108.373 3.827 RESID 123 (G): CA 47.300 47.300 46.807 0.493 RESID 124 (D): HA 4.580 4.580 4.401 0.179 RESID 124 (D): C 177.700 177.700 176.904 0.796 RESID 124 (D): CA 56.800 56.800 56.534 0.266 RESID 124 (D): CB 40.100 40.100 40.987 -0.887 RESID 125 (K): N 118.400 118.400 115.756 2.644 RESID 125 (K): HA 4.670 4.670 4.551 0.119 RESID 125 (K): C 177.100 177.100 175.569 1.531 RESID 125 (K): CA 56.000 56.000 55.389 0.611 RESID 125 (K): CB 32.300 32.300 32.115 0.185 RESID 126 (S): N 116.600 116.600 115.967 0.633 RESID 126 (S): HA 3.830 3.830 4.526 -0.696 RESID 126 (S): C 175.700 175.700 175.591 0.109 RESID 126 (S): CA 62.700 62.700 60.451 2.249 RESID 126 (S): CB 63.000 63.000 63.856 -0.856 RESID 127 (I): N 122.300 122.300 120.622 1.678 RESID 127 (I): HA 3.810 3.810 3.790 0.020 RESID 127 (I): C 178.500 178.500 177.184 1.316 RESID 127 (I): CA 65.000 65.000 63.413 1.587 RESID 127 (I): CB 36.800 36.800 37.196 -0.396 RESID 128 (E): N 120.500 120.500 119.103 1.397 RESID 128 (E): HA 4.100 4.100 3.962 0.138 RESID 128 (E): C 179.400 179.400 178.385 1.015 RESID 128 (E): CA 59.300 59.300 59.315 -0.015 RESID 128 (E): CB 29.700 29.700 28.658 1.042 RESID 129 (E): N 118.800 118.800 120.571 -1.771 RESID 129 (E): HA 3.910 3.910 4.077 -0.167 RESID 129 (E): C 179.900 179.900 178.797 1.103 RESID 129 (E): CA 59.000 59.000 58.815 0.185 RESID 129 (E): CB 29.200 29.200 29.134 0.066 RESID 130 (I): N 122.700 122.700 115.889 6.811 RESID 130 (I): HA 3.480 3.480 3.654 -0.174 RESID 130 (I): C 177.600 177.600 178.087 -0.487 RESID 130 (I): CA 66.400 66.400 64.626 1.774 RESID 130 (I): CB 38.300 38.300 37.310 0.990 RESID 131 (E): N 120.100 120.100 120.884 -0.784 RESID 131 (E): HA 4.390 4.390 3.958 0.432 RESID 131 (E): C 178.800 178.800 178.604 0.196 RESID 131 (E): CA 58.600 58.600 59.434 -0.834 RESID 131 (E): CB 28.900 28.900 29.334 -0.434 RESID 132 (K): N 118.300 118.300 120.016 -1.716 RESID 132 (K): HA 3.960 3.960 3.904 0.056 RESID 132 (K): C 180.400 180.400 179.267 1.133 RESID 132 (K): CA 60.300 60.300 59.541 0.759 RESID 132 (K): CB 32.700 32.700 32.424 0.276 RESID 133 (R): N 118.400 118.400 117.196 1.204 RESID 133 (R): HA 4.060 4.060 4.111 -0.051 RESID 133 (R): C 178.600 178.600 178.870 -0.270 RESID 133 (R): CA 58.000 58.000 59.274 -1.274 RESID 133 (R): CB 29.400 29.400 30.361 -0.961 RESID 134 (R): N 122.500 122.500 120.744 1.756 RESID 134 (R): HA 3.610 3.610 4.430 -0.820 RESID 134 (R): C 177.600 177.600 178.571 -0.971 RESID 134 (R): CA 59.400 59.400 59.268 0.132 RESID 134 (R): CB 31.000 31.000 29.753 1.247 RESID 135 (L): N 118.200 118.200 120.252 -2.052 RESID 135 (L): HA 3.810 3.810 4.099 -0.289 RESID 135 (L): C 179.700 179.700 178.904 0.796 RESID 135 (L): CA 57.700 57.700 57.441 0.259 RESID 135 (L): CB 41.400 41.400 41.763 -0.363 RESID 136 (A): N 120.400 120.400 121.207 -0.807 RESID 136 (A): HA 4.030 4.030 3.995 0.035 RESID 136 (A): C 180.500 180.500 179.443 1.057 RESID 136 (A): CA 54.700 54.700 54.867 -0.167 RESID 136 (A): CB 18.100 18.100 17.955 0.145 RESID 137 (A): N 123.200 123.200 121.600 1.600 RESID 137 (A): HA 3.900 3.900 3.885 0.015 RESID 137 (A): C 178.700 178.700 179.114 -0.414 RESID 137 (A): CA 55.300 55.300 54.881 0.419 RESID 137 (A): CB 15.800 15.800 18.358 -2.558 RESID 138 (I): N 115.400 115.400 116.866 -1.466 RESID 138 (I): HA 2.830 2.830 3.497 -0.667 RESID 138 (I): C 177.800 177.800 177.269 0.531 RESID 138 (I): CA 64.200 64.200 64.400 -0.200 RESID 138 (I): CB 37.400 37.400 37.519 -0.119 RESID 139 (T): N 109.500 109.500 113.213 -3.713 RESID 139 (T): HA 4.150 4.150 4.194 -0.044 RESID 139 (T): C 177.300 177.300 176.433 0.867 RESID 139 (T): CA 64.000 64.000 65.770 -1.770 RESID 139 (T): CB 69.600 69.600 69.330 0.270 RESID 140 (G): N 110.800 110.800 110.071 0.729 RESID 140 (G): C 176.700 176.700 176.186 0.514 RESID 140 (G): CA 46.800 46.800 46.542 0.258 RESID 141 (I): N 122.700 122.700 122.366 0.334 RESID 141 (I): HA 4.160 4.160 4.007 0.153 RESID 141 (I): CA 68.300 68.300 67.387 0.913 RESID 141 (I): CB 36.300 36.300 36.073 0.227 RESID 142 (P): HA 4.350 4.350 4.510 -0.160 RESID 142 (P): C 179.300 179.300 179.040 0.260 RESID 142 (P): CA 66.700 66.700 66.017 0.683 RESID 142 (P): CB 31.200 31.200 30.971 0.229 RESID 143 (E): N 113.900 113.900 118.243 -4.343 RESID 143 (E): HA 4.170 4.170 4.108 0.062 RESID 143 (E): C 179.600 179.600 178.845 0.755 RESID 143 (E): CA 59.300 59.300 59.377 -0.077 RESID 143 (E): CB 30.000 30.000 29.350 0.650 RESID 144 (T): N 119.900 119.900 117.469 2.431 RESID 144 (T): HA 4.290 4.290 4.113 0.177 RESID 144 (T): C 175.800 175.800 176.926 -1.126 RESID 144 (T): CA 67.000 67.000 66.522 0.478 RESID 144 (T): CB 69.500 69.500 68.644 0.856 RESID 145 (L): N 120.300 120.300 121.510 -1.210 RESID 145 (L): HA 3.910 3.910 4.133 -0.223 RESID 145 (L): C 178.700 178.700 178.894 -0.194 RESID 145 (L): CA 58.600 58.600 57.964 0.636 RESID 145 (L): CB 40.500 40.500 40.749 -0.249 RESID 146 (V): N 117.600 117.600 118.557 -0.957 RESID 146 (V): HA 3.680 3.680 3.722 -0.042 RESID 146 (V): C 177.700 177.700 177.726 -0.026 RESID 146 (V): CA 66.100 66.100 66.654 -0.554 RESID 146 (V): CB 32.000 32.000 30.937 1.063 RESID 147 (A): N 123.600 123.600 123.288 0.312 RESID 147 (A): HA 4.230 4.230 4.139 0.091 RESID 147 (A): C 180.400 180.400 179.843 0.557 RESID 147 (A): CA 55.600 55.600 55.216 0.384 RESID 147 (A): CB 18.800 18.800 18.020 0.780 RESID 148 (I): N 119.600 119.600 119.624 -0.024 RESID 148 (I): HA 3.310 3.310 3.612 -0.302 RESID 148 (I): C 177.100 177.100 177.901 -0.801 RESID 148 (I): CA 66.300 66.300 65.330 0.970 RESID 148 (I): CB 38.200 38.200 37.875 0.325 RESID 149 (Q): N 119.200 119.200 119.798 -0.598 RESID 149 (Q): HA 3.670 3.670 3.907 -0.237 RESID 149 (Q): C 178.000 178.000 177.900 0.100 RESID 149 (Q): CA 60.100 60.100 59.396 0.704 RESID 149 (Q): CB 29.600 29.600 28.756 0.844 RESID 150 (R): N 120.500 120.500 119.750 0.750 RESID 150 (R): HA 4.050 4.050 3.979 0.071 RESID 150 (R): C 179.000 179.000 178.615 0.385 RESID 150 (R): CA 59.300 59.300 59.728 -0.428 RESID 150 (R): CB 30.000 30.000 30.049 -0.049 RESID 151 (I): N 119.100 119.100 119.119 -0.019 RESID 151 (I): HA 3.650 3.650 3.827 -0.177 RESID 151 (I): C 178.500 178.500 177.263 1.237 RESID 151 (I): CA 65.300 65.300 64.068 1.232 RESID 151 (I): CB 39.000 39.000 38.115 0.885 RESID 152 (L): N 117.100 117.100 120.856 -3.756 RESID 152 (L): HA 4.080 4.080 3.961 0.119 RESID 152 (L): C 178.700 178.700 179.183 -0.483 RESID 152 (L): CA 57.000 57.000 57.964 -0.964 RESID 152 (L): CB 42.900 42.900 41.709 1.191 RESID 153 (E): N 117.800 117.800 118.982 -1.182 RESID 153 (E): HA 4.170 4.170 3.972 0.198 RESID 153 (E): C 178.300 178.300 179.532 -1.232 RESID 153 (E): CA 58.700 58.700 59.362 -0.662 RESID 153 (E): CB 29.300 29.300 29.327 -0.027 RESID 154 (V): N 119.500 119.500 119.236 0.264 RESID 154 (V): HA 4.000 4.000 3.781 0.219 RESID 154 (V): C 177.500 177.500 178.394 -0.894 RESID 154 (V): CA 64.700 64.700 66.030 -1.330 RESID 154 (V): CB 32.200 32.200 31.543 0.657 RESID 155 (E): N 121.300 121.300 118.689 2.611 RESID 155 (E): HA 4.180 4.180 4.274 -0.094 RESID 155 (E): C 177.600 177.600 178.565 -0.965 RESID 155 (E): CA 58.000 58.000 58.544 -0.544 RESID 155 (E): CB 29.700 29.700 29.649 0.051 RESID 156 (L): N 120.800 120.800 117.447 3.353 RESID 156 (L): HA 4.230 4.230 4.219 0.011 RESID 156 (L): C 178.000 178.000 178.313 -0.313 RESID 156 (L): CA 56.200 56.200 56.296 -0.096 RESID 156 (L): CB 42.300 42.300 42.186 0.114 RESID 157 (E): N 119.700 119.700 116.335 3.365 RESID 157 (E): HA 4.130 4.130 4.242 -0.112 RESID 157 (E): C 177.000 177.000 177.100 -0.100 RESID 157 (E): CA 57.400 57.400 57.177 0.223 RESID 157 (E): CB 29.800 29.800 30.381 -0.581 RESID 158 (H): N 117.700 117.700 118.831 -1.131 RESID 158 (H): HA 4.630 4.630 4.576 0.054 RESID 158 (H): C 173.900 173.900 175.208 -1.308 RESID 158 (H): CA 56.000 56.000 55.459 0.541 RESID 158 (H): CB 30.000 30.000 30.533 -0.533 RESID 159 (H): N 125.200 125.200 122.903 2.297 RESID 159 (H): HA 4.440 4.440 4.365 0.075 RESID 159 (H): CA 57.300 57.300 56.828 0.472 RESID 159 (H): CB 28.800 28.800 30.081 -1.280 N HA C CA CB H RESID 3 (K): ----- -0.009 1.740 0.247 -0.395 ----- RESID 4 (S): 5.554 0.098 0.004 1.311 0.282 ----- RESID 5 (L): 2.177 0.616 0.715 -0.040 3.743 ----- RESID 6 (T): -2.300 1.627 2.048 -1.797 1.598 ----- RESID 7 (F): -2.948 -0.001 -0.640 2.350 0.057 ----- RESID 8 (E): 0.033 0.314 -1.405 0.468 0.369 ----- RESID 9 (D): -3.503 0.073 -0.344 0.213 1.399 ----- RESID 10 (S): -2.127 0.359 -0.437 0.101 1.833 ----- RESID 11 (I): 1.835 0.078 -2.128 0.083 1.309 ----- RESID 12 (N): -1.068 0.249 -0.134 -0.143 0.521 ----- RESID 13 (I): -1.459 0.195 -0.269 -0.354 2.053 ----- RESID 14 (A): 9.561 -0.016 -0.948 -0.204 -2.267 ----- RESID 15 (A): -0.310 0.029 ----- 0.970 0.641 ----- RESID 16 (P): ----- 0.137 1.664 -0.529 0.396 ----- RESID 17 (I): 3.702 0.231 -1.278 1.462 0.444 ----- RESID 18 (N): 0.854 0.233 1.493 -0.235 0.251 ----- RESID 19 (Q): 0.234 -0.124 -0.089 -0.124 -0.144 ----- RESID 20 (V): -0.113 -0.195 -0.385 -0.430 -0.863 ----- RESID 21 (Y): -2.337 -0.589 0.613 1.431 0.031 ----- RESID 22 (A): -1.340 -0.233 -0.537 -0.006 -0.153 ----- RESID 23 (L): 0.986 -0.063 -0.954 2.723 1.136 ----- RESID 24 (V): 10.633 -0.464 -1.123 -0.529 -1.639 ----- RESID 25 (S): -4.932 -1.888 ----- 1.239 -0.706 ----- RESID 26 (D): ----- 0.542 -0.500 -1.465 -2.215 ----- RESID 27 (I): 0.472 -0.179 3.870 -0.347 0.359 ----- RESID 28 (T): -5.953 0.528 1.878 0.079 0.261 ----- RESID 29 (R): 1.542 0.231 ----- -1.286 -0.289 ----- RESID 30 (T): ----- 1.476 0.331 4.808 0.749 ----- RESID 31 (G): -7.439 ----- 0.664 1.708 ----- ----- RESID 32 (E): -3.387 0.112 0.840 1.244 0.040 ----- RESID 33 (W): -6.450 0.247 -0.813 -1.220 0.366 ----- RESID 34 (S): 2.282 0.053 ----- -1.922 -0.758 ----- RESID 35 (P): ----- -0.053 0.428 1.960 -0.957 ----- RESID 36 (V): 2.210 -0.375 -1.145 0.815 1.428 ----- RESID 37 (C): 2.550 -0.768 -0.643 0.504 -3.216 ----- RESID 38 (E): 3.364 -0.082 0.214 -0.008 1.203 ----- RESID 39 (K): -2.286 0.241 -0.373 0.359 2.693 ----- RESID 40 (C): 2.115 0.202 -0.528 -0.172 0.358 ----- RESID 41 (W): -1.727 -0.061 -1.465 0.425 1.512 ----- RESID 42 (W): -2.514 0.167 1.558 0.783 1.004 ----- RESID 43 (D): -3.803 0.220 -0.764 -0.425 -1.183 ----- RESID 44 (E): 0.812 0.597 -1.355 -0.941 1.800 ----- RESID 45 (D): -0.088 0.111 -1.921 -0.543 -0.939 ----- RESID 46 (E): 0.998 0.090 -1.428 0.262 -0.475 ----- RESID 47 (G): -2.766 ----- ----- -0.610 ----- ----- RESID 48 (P): ----- -0.469 -2.663 0.553 -2.669 ----- RESID 49 (V): 3.269 0.027 0.088 1.151 0.870 ----- RESID 50 (V): 0.570 -0.769 0.267 2.701 -0.006 ----- RESID 51 (G): -0.572 ----- 0.834 -0.255 ----- ----- RESID 52 (A): 0.305 0.401 1.914 1.383 2.340 ----- RESID 53 (H): 1.485 0.491 -0.269 0.646 1.005 ----- RESID 54 (F): -6.260 -0.025 -2.124 -0.224 1.677 ----- RESID 55 (T): -2.450 0.027 -2.038 -1.234 0.754 ----- RESID 56 (G): -2.432 ----- -0.947 0.225 ----- ----- RESID 57 (R): -2.629 0.076 -1.978 0.403 1.465 ----- RESID 58 (N): 1.052 -0.260 -0.919 -1.720 -1.171 ----- RESID 59 (V): -3.737 0.222 0.857 1.670 1.267 ----- RESID 60 (T): -1.590 -0.017 ----- 0.304 0.047 ----- RESID 61 (P): ----- -0.069 0.267 1.021 -0.062 ----- RESID 62 (E): -5.222 0.037 -0.510 0.336 0.579 ----- RESID 63 (R): -0.678 -0.053 -0.263 2.120 -0.259 ----- RESID 64 (T): 3.083 0.383 0.709 0.090 1.159 ----- RESID 65 (W): -1.700 0.233 -0.509 0.535 -0.527 ----- RESID 66 (E): -5.441 0.956 2.233 -0.828 0.911 ----- RESID 67 (T): -4.494 -0.012 -0.447 -0.846 0.783 ----- RESID 68 (R): 0.358 -0.080 0.710 1.144 0.611 ----- RESID 69 (S): 3.636 0.653 -0.771 0.903 2.137 ----- RESID 70 (E): -4.922 0.256 -0.527 -0.273 3.550 ----- RESID 71 (V): -2.061 0.049 0.801 1.473 1.702 ----- RESID 72 (I): -2.681 0.471 -0.802 -0.788 0.935 ----- RESID 73 (V): 1.588 -0.200 -1.666 1.006 -1.055 ----- RESID 74 (A): -0.116 0.285 -1.452 1.260 -1.812 ----- RESID 75 (E): 1.681 0.086 ----- -0.741 -0.234 ----- RESID 76 (P): ----- -1.554 ----- 0.080 0.988 ----- RESID 77 (N): ----- -0.235 -1.538 0.852 -0.628 ----- RESID 78 (R): -0.512 0.008 1.622 0.960 0.056 ----- RESID 79 (C): -0.544 0.461 -0.814 -0.242 0.096 ----- RESID 80 (F): 2.535 0.175 -0.996 1.745 2.135 ----- RESID 81 (G): -0.427 ----- -0.189 2.338 ----- ----- RESID 82 (W): 0.702 0.123 -2.152 2.964 1.768 ----- RESID 83 (S): -2.100 0.397 0.047 -1.027 2.174 ----- RESID 84 (V): -4.370 0.681 -0.461 -1.980 2.919 ----- RESID 85 (T): 0.028 -0.270 -0.283 -2.020 -1.779 ----- RESID 86 (D): -3.984 -0.390 1.653 0.126 -1.680 ----- RESID 87 (G): -10.129 ----- 1.934 -0.143 ----- ----- RESID 88 (N): 5.850 -0.444 1.084 1.679 -2.681 ----- RESID 89 (V): -4.584 0.539 0.199 -2.170 2.574 ----- RESID 90 (K): 0.609 -0.085 -0.734 -0.216 -0.216 ----- RESID 91 (W): 1.274 0.132 -0.033 -1.189 -0.862 ----- RESID 92 (I): -4.624 0.221 2.336 1.630 3.784 ----- RESID 93 (Y): -1.220 1.157 0.409 -0.087 1.812 ----- RESID 94 (S): -1.252 0.263 -0.896 -0.326 1.255 ----- RESID 95 (M): -1.899 0.374 -0.587 -0.527 1.220 ----- RESID 96 (E): -4.853 -0.019 ----- -0.351 0.238 ----- RESID 97 (P): ----- 0.198 0.066 0.587 0.355 ----- RESID 98 (L): 0.020 -0.143 -0.959 1.332 -0.537 ----- RESID 99 (E): 5.709 -0.261 -1.441 1.236 -1.936 ----- RESID 100 (E): -1.107 0.219 -1.148 -1.516 -0.064 ----- RESID 101 (G): 4.379 ----- 1.201 -0.265 ----- ----- RESID 102 (T): 1.811 -0.159 -0.395 0.947 0.992 ----- RESID 103 (V): -1.151 0.430 0.445 -0.828 0.616 ----- RESID 104 (L): 2.352 0.059 -1.700 -0.232 3.606 ----- RESID 105 (T): -0.078 0.490 -0.079 -0.028 1.591 ----- RESID 106 (E): -0.909 0.087 -1.835 0.767 0.110 ----- RESID 107 (S): 4.792 0.806 -1.313 -1.551 1.952 ----- RESID 108 (W): -6.516 -0.010 0.502 0.272 2.950 ----- RESID 109 (E): -0.372 0.295 -1.420 -0.669 -1.135 ----- RESID 110 (F): 5.901 -0.168 1.593 -3.361 -2.644 ----- RESID 111 (T): -4.858 0.010 ----- 1.052 -2.249 ----- RESID 113 (K): ----- -0.127 1.026 ----- ----- ----- RESID 114 (G): 2.607 ----- ----- 0.229 ----- ----- RESID 115 (Q): 1.045 -0.545 -0.227 1.424 1.909 ----- RESID 116 (R): ----- -0.119 0.115 1.189 -0.200 ----- RESID 117 (F): -0.126 0.346 1.215 -0.455 0.247 ----- RESID 118 (F): 2.773 0.100 0.586 0.186 0.965 ----- RESID 119 (H): 1.560 0.350 0.795 -0.219 -0.227 ----- RESID 120 (D): 1.243 -0.058 -0.071 1.057 -0.163 ----- RESID 121 (K): -0.246 -0.016 0.980 0.107 0.752 ----- RESID 122 (F): -0.687 0.062 0.408 -0.796 -1.101 ----- RESID 123 (G): 3.827 ----- ----- 0.493 ----- ----- RESID 124 (D): ----- 0.179 0.796 0.266 -0.887 ----- RESID 125 (K): 2.644 0.119 1.531 0.611 0.185 ----- RESID 126 (S): 0.633 -0.696 0.109 2.249 -0.856 ----- RESID 127 (I): 1.678 0.020 1.316 1.587 -0.396 ----- RESID 128 (E): 1.397 0.138 1.015 -0.015 1.042 ----- RESID 129 (E): -1.771 -0.167 1.103 0.185 0.066 ----- RESID 130 (I): 6.811 -0.174 -0.487 1.774 0.990 ----- RESID 131 (E): -0.784 0.432 0.196 -0.834 -0.434 ----- RESID 132 (K): -1.716 0.056 1.133 0.759 0.276 ----- RESID 133 (R): 1.204 -0.051 -0.270 -1.274 -0.961 ----- RESID 134 (R): 1.756 -0.820 -0.971 0.132 1.247 ----- RESID 135 (L): -2.052 -0.289 0.796 0.259 -0.363 ----- RESID 136 (A): -0.807 0.035 1.057 -0.167 0.145 ----- RESID 137 (A): 1.600 0.015 -0.414 0.419 -2.558 ----- RESID 138 (I): -1.466 -0.667 0.531 -0.200 -0.119 ----- RESID 139 (T): -3.713 -0.044 0.867 -1.770 0.270 ----- RESID 140 (G): 0.729 ----- 0.514 0.258 ----- ----- RESID 141 (I): 0.334 0.153 ----- 0.913 0.227 ----- RESID 142 (P): ----- -0.160 0.260 0.683 0.229 ----- RESID 143 (E): -4.343 0.062 0.755 -0.077 0.650 ----- RESID 144 (T): 2.431 0.177 -1.126 0.478 0.856 ----- RESID 145 (L): -1.210 -0.223 -0.194 0.636 -0.249 ----- RESID 146 (V): -0.957 -0.042 -0.026 -0.554 1.063 ----- RESID 147 (A): 0.312 0.091 0.557 0.384 0.780 ----- RESID 148 (I): -0.024 -0.302 -0.801 0.970 0.325 ----- RESID 149 (Q): -0.598 -0.237 0.100 0.704 0.844 ----- RESID 150 (R): 0.750 0.071 0.385 -0.428 -0.049 ----- RESID 151 (I): -0.019 -0.177 1.237 1.232 0.885 ----- RESID 152 (L): -3.756 0.119 -0.483 -0.964 1.191 ----- RESID 153 (E): -1.182 0.198 -1.232 -0.662 -0.027 ----- RESID 154 (V): 0.264 0.219 -0.894 -1.330 0.657 ----- RESID 155 (E): 2.611 -0.094 -0.965 -0.544 0.051 ----- RESID 156 (L): 3.353 0.011 -0.313 -0.096 0.114 ----- RESID 157 (E): 3.365 -0.112 -0.100 0.223 -0.581 ----- RESID 158 (H): -1.131 0.054 -1.308 0.541 -0.533 ----- RESID 159 (H): 2.297 0.075 ----- 0.472 -1.280 ----- DATA CS_STAT_INFO N RMS: 3.173 ppm Count: 142 Average Difference: 0.252 +/- 3.174 ppm DATA CS_STAT_INFO HA RMS: 0.428 ppm Count: 157 Average Difference: -0.060 +/- 0.425 ppm DATA CS_STAT_INFO C RMS: 1.109 ppm Count: 142 Average Difference: 0.064 +/- 1.111 ppm DATA CS_STAT_INFO CA RMS: 1.137 ppm Count: 156 Average Difference: -0.216 +/- 1.119 ppm DATA CS_STAT_INFO CB RMS: 1.359 ppm Count: 146 Average Difference: -0.331 +/- 1.322 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.400 4.400 4.761 -0.361 RESID 2 (P): CA 62.400 62.400 62.755 -0.355 RESID 2 (P): CB 32.800 32.800 31.929 0.871 RESID 3 (K): HA 4.480 4.480 4.027 0.453 RESID 3 (K): C 176.600 176.600 175.849 0.751 RESID 3 (K): CA 55.900 55.900 57.945 -2.045 RESID 3 (K): CB 34.200 34.200 32.940 1.260 RESID 4 (S): N 117.800 117.800 111.147 6.653 RESID 4 (S): HA 4.220 4.220 4.799 -0.579 RESID 4 (S): C 174.100 174.100 173.622 0.478 RESID 4 (S): CA 59.700 59.700 56.662 3.038 RESID 4 (S): CB 63.700 63.700 64.892 -1.192 RESID 5 (L): N 124.700 124.700 122.662 2.038 RESID 5 (L): HA 4.800 4.800 5.011 -0.211 RESID 5 (L): C 175.500 175.500 175.256 0.244 RESID 5 (L): CA 54.000 54.000 54.065 -0.065 RESID 5 (L): CB 43.200 43.200 43.898 -0.698 RESID 6 (T): N 111.200 111.200 113.374 -2.174 RESID 6 (T): HA 5.620 5.620 4.808 0.812 RESID 6 (T): C 174.500 174.500 173.355 1.145 RESID 6 (T): CA 59.700 59.700 59.974 -0.274 RESID 6 (T): CB 73.000 73.000 71.140 1.860 RESID 7 (F): N 120.700 120.700 123.551 -2.851 RESID 7 (F): HA 4.750 4.750 4.955 -0.205 RESID 7 (F): C 172.100 172.100 173.315 -1.215 RESID 7 (F): CA 59.300 59.300 57.629 1.671 RESID 7 (F): CB 43.500 43.500 43.469 0.031 RESID 8 (E): N 122.100 122.100 121.924 0.176 RESID 8 (E): HA 5.380 5.380 4.608 0.772 RESID 8 (E): C 172.500 172.500 173.879 -1.379 RESID 8 (E): CA 54.500 54.500 54.661 -0.161 RESID 8 (E): CB 33.500 33.500 32.957 0.543 RESID 9 (D): N 117.400 117.400 118.289 -0.889 RESID 9 (D): HA 4.820 4.820 4.783 0.037 RESID 9 (D): C 173.500 173.500 173.930 -0.430 RESID 9 (D): CA 53.100 53.100 53.853 -0.753 RESID 9 (D): CB 45.100 45.100 44.476 0.624 RESID 10 (S): N 113.600 113.600 116.913 -3.313 RESID 10 (S): HA 5.990 5.990 5.694 0.296 RESID 10 (S): C 172.600 172.600 173.204 -0.604 RESID 10 (S): CA 57.300 57.300 57.293 0.007 RESID 10 (S): CB 68.100 68.100 66.066 2.034 RESID 11 (I): N 122.700 122.700 123.577 -0.877 RESID 11 (I): HA 4.520 4.520 4.494 0.026 RESID 11 (I): C 171.300 171.300 173.493 -2.193 RESID 11 (I): CA 61.000 61.000 60.388 0.612 RESID 11 (I): CB 43.400 43.400 42.155 1.245 RESID 12 (N): N 124.600 124.600 125.792 -1.192 RESID 12 (N): HA 5.280 5.280 4.993 0.287 RESID 12 (N): C 174.700 174.700 174.622 0.078 RESID 12 (N): CA 52.300 52.300 52.756 -0.456 RESID 12 (N): CB 38.600 38.600 38.897 -0.297 RESID 13 (I): N 122.900 122.900 123.362 -0.462 RESID 13 (I): HA 4.450 4.450 4.393 0.057 RESID 13 (I): C 175.300 175.300 175.802 -0.502 RESID 13 (I): CA 60.300 60.300 59.766 0.534 RESID 13 (I): CB 41.600 41.600 41.331 0.269 RESID 14 (A): N 136.600 136.600 127.780 8.820 RESID 14 (A): HA 4.700 4.700 4.445 0.255 RESID 14 (A): C 175.100 175.100 177.348 -2.248 RESID 14 (A): CA 51.000 51.000 52.861 -1.861 RESID 14 (A): CB 16.300 16.300 18.785 -2.485 RESID 15 (A): N 122.100 122.100 122.529 -0.429 RESID 15 (A): HA 4.760 4.760 4.564 0.196 RESID 15 (A): CA 50.000 50.000 49.349 0.651 RESID 15 (A): CB 21.100 21.100 18.912 2.188 RESID 16 (P): HA 4.610 4.610 4.454 0.156 RESID 16 (P): C 179.200 179.200 177.674 1.526 RESID 16 (P): CA 62.100 62.100 62.585 -0.485 RESID 16 (P): CB 33.100 33.100 32.886 0.214 RESID 17 (I): N 124.400 124.400 121.554 2.846 RESID 17 (I): HA 3.990 3.990 3.708 0.282 RESID 17 (I): C 175.800 175.800 176.900 -1.100 RESID 17 (I): CA 65.700 65.700 65.063 0.637 RESID 17 (I): CB 38.700 38.700 38.236 0.464 RESID 18 (N): N 117.200 117.200 116.591 0.609 RESID 18 (N): HA 4.690 4.690 4.338 0.352 RESID 18 (N): C 178.700 178.700 177.425 1.275 RESID 18 (N): CA 55.800 55.800 56.342 -0.542 RESID 18 (N): CB 37.100 37.100 38.178 -1.078 RESID 19 (Q): N 120.300 120.300 119.642 0.658 RESID 19 (Q): HA 4.120 4.120 4.165 -0.045 RESID 19 (Q): C 178.500 178.500 178.436 0.064 RESID 19 (Q): CA 58.300 58.300 58.468 -0.168 RESID 19 (Q): CB 28.300 28.300 28.288 0.012 RESID 20 (V): N 120.300 120.300 119.857 0.443 RESID 20 (V): HA 3.450 3.450 3.708 -0.258 RESID 20 (V): C 177.500 177.500 177.960 -0.460 RESID 20 (V): CA 66.200 66.200 66.121 0.078 RESID 20 (V): CB 30.900 30.900 31.185 -0.285 RESID 21 (Y): N 118.800 118.800 121.538 -2.738 RESID 21 (Y): HA 3.580 3.580 4.036 -0.456 RESID 21 (Y): C 177.800 177.800 176.935 0.865 RESID 21 (Y): CA 62.900 62.900 62.035 0.865 RESID 21 (Y): CB 38.400 38.400 38.495 -0.095 RESID 22 (A): N 120.400 120.400 121.452 -1.052 RESID 22 (A): HA 3.760 3.760 3.995 -0.235 RESID 22 (A): C 178.000 178.000 179.168 -1.168 RESID 22 (A): CA 54.700 54.700 54.661 0.039 RESID 22 (A): CB 18.500 18.500 18.161 0.339 RESID 23 (L): N 116.400 116.400 118.726 -2.326 RESID 23 (L): HA 4.230 4.230 3.971 0.259 RESID 23 (L): C 177.200 177.200 179.019 -1.819 RESID 23 (L): CA 58.000 58.000 57.389 0.611 RESID 23 (L): CB 42.400 42.400 41.241 1.159 RESID 24 (V): N 128.600 128.600 117.124 11.476 RESID 24 (V): HA 3.360 3.360 3.572 -0.212 RESID 24 (V): C 175.200 175.200 176.942 -1.742 RESID 24 (V): CA 64.300 64.300 64.622 -0.322 RESID 24 (V): CB 30.800 30.800 31.109 -0.309 RESID 25 (S): N 108.500 108.500 111.697 -3.197 RESID 25 (S): HA 2.520 2.520 3.835 -1.315 RESID 25 (S): CA 58.200 58.200 58.791 -0.591 RESID 25 (S): CB 63.600 63.600 62.828 0.772 RESID 26 (D): HA 4.910 4.910 4.351 0.559 RESID 26 (D): C 175.500 175.500 176.322 -0.822 RESID 26 (D): CA 51.200 51.200 54.363 -3.163 RESID 26 (D): CB 38.100 38.100 39.780 -1.680 RESID 27 (I): N 123.500 123.500 119.454 4.046 RESID 27 (I): HA 3.390 3.390 4.047 -0.657 RESID 27 (I): C 178.900 178.900 176.151 2.749 RESID 27 (I): CA 61.700 61.700 61.432 0.268 RESID 27 (I): CB 36.600 36.600 38.275 -1.675 RESID 28 (T): N 112.500 112.500 113.031 -0.531 RESID 28 (T): HA 4.350 4.350 4.193 0.157 RESID 28 (T): C 176.500 176.500 173.937 2.563 RESID 28 (T): CA 64.000 64.000 60.364 3.636 RESID 28 (T): CB 68.600 68.600 67.887 0.713 RESID 29 (R): N 121.100 121.100 127.780 -6.680 RESID 29 (R): HA 4.280 4.280 4.143 0.137 RESID 29 (R): CA 56.200 56.200 56.198 0.002 RESID 29 (R): CB 30.600 30.600 28.619 1.981 RESID 30 (T): HA 5.870 5.870 4.022 1.848 RESID 30 (T): C 174.000 174.000 174.140 -0.140 RESID 30 (T): CA 66.000 66.000 62.633 3.367 RESID 30 (T): CB 69.400 69.400 67.603 1.798 RESID 31 (G): N 106.200 106.200 110.813 -4.613 RESID 31 (G): C 175.200 175.200 173.490 1.710 RESID 31 (G): CA 46.200 46.200 44.167 2.033 RESID 32 (E): N 118.400 118.400 122.925 -4.525 RESID 32 (E): HA 3.970 3.970 4.322 -0.352 RESID 32 (E): C 177.500 177.500 176.232 1.268 RESID 32 (E): CA 58.800 58.800 56.569 2.231 RESID 32 (E): CB 29.800 29.800 30.652 -0.852 RESID 33 (W): N 113.200 113.200 122.081 -8.881 RESID 33 (W): HA 4.940 4.940 4.873 0.067 RESID 33 (W): C 175.300 175.300 176.178 -0.878 RESID 33 (W): CA 56.400 56.400 56.971 -0.570 RESID 33 (W): CB 30.600 30.600 28.478 2.122 RESID 34 (S): N 118.600 118.600 117.970 0.630 RESID 34 (S): HA 4.930 4.930 4.912 0.018 RESID 34 (S): CA 54.700 54.700 55.426 -0.726 RESID 34 (S): CB 63.000 63.000 63.540 -0.540 RESID 35 (P): HA 4.460 4.460 4.526 -0.066 RESID 35 (P): C 177.100 177.100 177.319 -0.219 RESID 35 (P): CA 64.500 64.500 64.617 -0.117 RESID 35 (P): CB 32.300 32.300 32.081 0.219 RESID 36 (V): N 113.900 113.900 110.573 3.327 RESID 36 (V): HA 4.100 4.100 4.297 -0.197 RESID 36 (V): C 174.200 174.200 175.388 -1.188 RESID 36 (V): CA 62.900 62.900 62.691 0.209 RESID 36 (V): CB 32.500 32.500 32.551 -0.051 RESID 37 (C): N 121.000 121.000 114.295 6.705 RESID 37 (C): HA 4.460 4.460 5.035 -0.575 RESID 37 (C): C 173.600 173.600 173.175 0.425 RESID 37 (C): CA 58.500 58.500 56.630 1.870 RESID 37 (C): CB 27.000 27.000 31.252 -4.252 RESID 38 (E): N 129.300 129.300 120.941 8.359 RESID 38 (E): HA 4.140 4.140 3.982 0.158 RESID 38 (E): C 176.500 176.500 175.394 1.106 RESID 38 (E): CA 57.900 57.900 55.723 2.177 RESID 38 (E): CB 31.800 31.800 32.214 -0.414 RESID 39 (K): N 117.100 117.100 118.518 -1.418 RESID 39 (K): HA 4.470 4.470 4.428 0.042 RESID 39 (K): C 173.600 173.600 173.922 -0.322 RESID 39 (K): CA 55.800 55.800 56.262 -0.462 RESID 39 (K): CB 36.500 36.500 35.341 1.159 RESID 40 (C): N 125.100 125.100 123.112 1.988 RESID 40 (C): HA 5.410 5.410 5.095 0.315 RESID 40 (C): C 173.000 173.000 174.231 -1.231 RESID 40 (C): CA 57.100 57.100 57.970 -0.870 RESID 40 (C): CB 30.100 30.100 30.506 -0.406 RESID 41 (W): N 124.300 124.300 125.475 -1.175 RESID 41 (W): HA 4.830 4.830 5.093 -0.263 RESID 41 (W): C 174.100 174.100 174.699 -0.599 RESID 41 (W): CA 56.300 56.300 56.380 -0.080 RESID 41 (W): CB 32.400 32.400 31.380 1.020 RESID 42 (W): N 123.700 123.700 124.310 -0.610 RESID 42 (W): HA 4.830 4.830 5.994 -1.164 RESID 42 (W): C 178.200 178.200 176.437 1.763 RESID 42 (W): CA 57.000 57.000 54.983 2.017 RESID 42 (W): CB 31.600 31.600 31.692 -0.091 RESID 43 (D): N 124.400 124.400 125.794 -1.394 RESID 43 (D): HA 4.680 4.680 4.658 0.022 RESID 43 (D): C 176.300 176.300 177.580 -1.280 RESID 43 (D): CA 56.300 56.300 57.294 -0.994 RESID 43 (D): CB 40.300 40.300 40.561 -0.261 RESID 44 (E): N 119.400 119.400 120.372 -0.972 RESID 44 (E): HA 4.270 4.270 4.269 0.001 RESID 44 (E): C 176.500 176.500 177.594 -1.094 RESID 44 (E): CA 57.600 57.600 59.156 -1.556 RESID 44 (E): CB 30.200 30.200 29.884 0.316 RESID 45 (D): N 118.300 118.300 118.663 -0.363 RESID 45 (D): HA 4.480 4.480 4.501 -0.021 RESID 45 (D): C 175.900 175.900 178.341 -2.441 RESID 45 (D): CA 56.000 56.000 56.733 -0.733 RESID 45 (D): CB 40.200 40.200 40.638 -0.438 RESID 46 (E): N 118.200 118.200 118.268 -0.068 RESID 46 (E): HA 4.460 4.460 4.235 0.225 RESID 46 (E): C 175.200 175.200 176.835 -1.635 RESID 46 (E): CA 56.600 56.600 57.085 -0.485 RESID 46 (E): CB 30.800 30.800 30.336 0.464 RESID 47 (G): N 106.400 106.400 106.394 0.006 RESID 47 (G): CA 43.600 43.600 44.582 -0.982 RESID 48 (P): HA 4.590 4.590 4.677 -0.087 RESID 48 (P): C 173.400 173.400 176.260 -2.860 RESID 48 (P): CA 63.100 63.100 63.192 -0.092 RESID 48 (P): CB 29.100 29.100 30.633 -1.533 RESID 49 (V): N 121.900 121.900 117.009 4.891 RESID 49 (V): HA 4.610 4.610 4.570 0.040 RESID 49 (V): C 175.100 175.100 175.286 -0.186 RESID 49 (V): CA 59.300 59.300 58.420 0.880 RESID 49 (V): CB 35.500 35.500 34.684 0.816 RESID 50 (V): N 121.700 121.700 122.515 -0.815 RESID 50 (V): HA 3.300 3.300 3.764 -0.464 RESID 50 (V): C 177.400 177.400 176.606 0.794 RESID 50 (V): CA 66.200 66.200 63.946 2.254 RESID 50 (V): CB 31.300 31.300 29.501 1.799 RESID 51 (G): N 115.800 115.800 115.727 0.073 RESID 51 (G): C 174.200 174.200 173.252 0.948 RESID 51 (G): CA 44.600 44.600 44.679 -0.079 RESID 52 (A): N 123.000 123.000 125.257 -2.257 RESID 52 (A): HA 4.550 4.550 4.028 0.522 RESID 52 (A): C 177.300 177.300 176.810 0.490 RESID 52 (A): CA 52.800 52.800 52.201 0.599 RESID 52 (A): CB 23.100 23.100 18.627 4.473 RESID 53 (H): N 115.900 115.900 124.610 -8.710 RESID 53 (H): HA 6.020 6.020 4.679 1.341 RESID 53 (H): C 174.200 174.200 174.550 -0.350 RESID 53 (H): CA 55.200 55.200 55.564 -0.364 RESID 53 (H): CB 32.100 32.100 30.561 1.539 RESID 54 (F): N 115.800 115.800 123.413 -7.613 RESID 54 (F): HA 5.150 5.150 5.304 -0.154 RESID 54 (F): C 172.600 172.600 175.553 -2.953 RESID 54 (F): CA 55.500 55.500 55.623 -0.123 RESID 54 (F): CB 41.700 41.700 38.948 2.752 RESID 55 (T): N 118.300 118.300 121.970 -3.670 RESID 55 (T): HA 4.770 4.770 5.178 -0.408 RESID 55 (T): C 171.800 171.800 174.074 -2.274 RESID 55 (T): CA 61.000 61.000 61.776 -0.777 RESID 55 (T): CB 70.200 70.200 69.437 0.763 RESID 56 (G): N 110.500 110.500 112.924 -2.424 RESID 56 (G): C 171.100 171.100 172.124 -1.024 RESID 56 (G): CA 44.300 44.300 44.447 -0.147 RESID 57 (R): N 123.800 123.800 126.212 -2.412 RESID 57 (R): HA 4.660 4.660 4.100 0.560 RESID 57 (R): C 172.900 172.900 174.776 -1.876 RESID 57 (R): CA 55.300 55.300 55.725 -0.425 RESID 57 (R): CB 32.500 32.500 31.549 0.951 RESID 58 (N): N 127.200 127.200 125.153 2.047 RESID 58 (N): HA 5.060 5.060 4.741 0.319 RESID 58 (N): C 173.100 173.100 173.368 -0.268 RESID 58 (N): CA 51.900 51.900 53.133 -1.233 RESID 58 (N): CB 38.800 38.800 40.175 -1.375 RESID 59 (V): N 121.400 121.400 126.879 -5.479 RESID 59 (V): HA 4.680 4.680 4.373 0.307 RESID 59 (V): C 175.100 175.100 174.341 0.759 RESID 59 (V): CA 62.400 62.400 61.090 1.310 RESID 59 (V): CB 35.800 35.800 34.221 1.579 RESID 60 (T): N 118.000 118.000 123.342 -5.342 RESID 60 (T): HA 5.000 5.000 4.867 0.133 RESID 60 (T): CA 58.900 58.900 58.964 -0.064 RESID 60 (T): CB 70.200 70.200 70.398 -0.199 RESID 61 (P): HA 4.280 4.280 4.287 -0.007 RESID 61 (P): C 177.700 177.700 177.039 0.661 RESID 61 (P): CA 65.500 65.500 65.246 0.254 RESID 61 (P): CB 31.800 31.800 31.706 0.094 RESID 62 (E): N 111.700 111.700 116.265 -4.565 RESID 62 (E): HA 4.280 4.280 4.247 0.033 RESID 62 (E): C 176.500 176.500 175.981 0.519 RESID 62 (E): CA 57.600 57.600 56.350 1.250 RESID 62 (E): CB 31.000 31.000 30.088 0.912 RESID 63 (R): N 118.000 118.000 120.008 -2.008 RESID 63 (R): HA 4.690 4.690 4.704 -0.014 RESID 63 (R): C 174.000 174.000 174.559 -0.559 RESID 63 (R): CA 56.700 56.700 54.947 1.753 RESID 63 (R): CB 33.700 33.700 33.359 0.341 RESID 64 (T): N 120.700 120.700 114.459 6.241 RESID 64 (T): HA 5.780 5.780 5.535 0.245 RESID 64 (T): C 174.000 174.000 173.553 0.447 RESID 64 (T): CA 61.600 61.600 61.154 0.446 RESID 64 (T): CB 71.700 71.700 69.831 1.869 RESID 65 (W): N 128.000 128.000 127.283 0.717 RESID 65 (W): HA 5.170 5.170 4.836 0.334 RESID 65 (W): C 172.800 172.800 173.849 -1.049 RESID 65 (W): CA 57.300 57.300 57.135 0.165 RESID 65 (W): CB 32.900 32.900 33.102 -0.202 RESID 66 (E): N 120.800 120.800 124.392 -3.592 RESID 66 (E): HA 5.590 5.590 4.258 1.332 RESID 66 (E): C 177.300 177.300 175.596 1.704 RESID 66 (E): CA 54.200 54.200 56.029 -1.829 RESID 66 (E): CB 32.700 32.700 29.962 2.737 RESID 67 (T): N 113.700 113.700 115.730 -2.030 RESID 67 (T): HA 4.750 4.750 4.689 0.061 RESID 67 (T): C 173.300 173.300 174.425 -1.125 RESID 67 (T): CA 59.500 59.500 61.453 -1.953 RESID 67 (T): CB 71.500 71.500 69.695 1.805 RESID 68 (R): N 125.300 125.300 128.300 -3.000 RESID 68 (R): HA 4.860 4.860 5.303 -0.443 RESID 68 (R): C 175.700 175.700 175.639 0.061 RESID 68 (R): CA 55.000 55.000 54.920 0.080 RESID 68 (R): CB 31.700 31.700 31.529 0.171 RESID 69 (S): N 122.000 122.000 119.900 2.100 RESID 69 (S): HA 5.570 5.570 5.323 0.247 RESID 69 (S): C 172.200 172.200 173.461 -1.261 RESID 69 (S): CA 58.000 58.000 57.783 0.217 RESID 69 (S): CB 66.700 66.700 66.215 0.485 RESID 70 (E): N 121.900 121.900 121.203 0.697 RESID 70 (E): HA 5.200 5.200 4.735 0.465 RESID 70 (E): C 176.000 176.000 174.711 1.289 RESID 70 (E): CA 53.600 53.600 55.039 -1.439 RESID 70 (E): CB 34.700 34.700 34.176 0.524 RESID 71 (V): N 126.600 126.600 126.401 0.199 RESID 71 (V): HA 4.250 4.250 4.010 0.240 RESID 71 (V): C 177.600 177.600 176.767 0.833 RESID 71 (V): CA 64.800 64.800 63.753 1.047 RESID 71 (V): CB 32.200 32.200 31.535 0.665 RESID 72 (I): N 123.200 123.200 125.306 -2.106 RESID 72 (I): HA 4.730 4.730 4.289 0.441 RESID 72 (I): C 175.200 175.200 175.987 -0.787 RESID 72 (I): CA 62.000 62.000 62.090 -0.090 RESID 72 (I): CB 39.600 39.600 38.881 0.719 RESID 73 (V): N 121.700 121.700 119.110 2.590 RESID 73 (V): HA 4.200 4.200 4.360 -0.160 RESID 73 (V): C 172.000 172.000 173.445 -1.445 RESID 73 (V): CA 62.100 62.100 61.155 0.945 RESID 73 (V): CB 34.700 34.700 35.175 -0.475 RESID 74 (A): N 131.100 131.100 129.916 1.184 RESID 74 (A): HA 5.320 5.320 5.151 0.169 RESID 74 (A): C 174.900 174.900 175.806 -0.906 RESID 74 (A): CA 52.700 52.700 51.671 1.029 RESID 74 (A): CB 18.300 18.300 21.015 -2.715 RESID 75 (E): N 126.100 126.100 125.007 1.093 RESID 75 (E): HA 4.970 4.970 4.892 0.078 RESID 75 (E): CA 52.100 52.100 52.867 -0.767 RESID 75 (E): CB 31.300 31.300 30.720 0.580 RESID 76 (P): HA 2.620 2.620 4.242 -1.622 RESID 76 (P): CA 63.900 63.900 64.688 -0.788 RESID 76 (P): CB 31.900 31.900 31.863 0.037 RESID 77 (N): HA 3.760 3.760 4.326 -0.566 RESID 77 (N): C 172.700 172.700 174.001 -1.301 RESID 77 (N): CA 55.100 55.100 53.111 1.989 RESID 77 (N): CB 36.900 36.900 38.684 -1.784 RESID 78 (R): N 115.300 115.300 121.372 -6.072 RESID 78 (R): HA 4.900 4.900 4.579 0.321 RESID 78 (R): C 176.000 176.000 173.962 2.038 RESID 78 (R): CA 58.300 58.300 56.632 1.668 RESID 78 (R): CB 34.000 34.000 32.545 1.455 RESID 79 (C): N 117.700 117.700 115.065 2.635 RESID 79 (C): HA 5.670 5.670 5.676 -0.006 RESID 79 (C): C 172.200 172.200 172.712 -0.512 RESID 79 (C): CA 58.200 58.200 57.263 0.937 RESID 79 (C): CB 29.500 29.500 31.244 -1.744 RESID 80 (F): N 129.500 129.500 121.831 7.669 RESID 80 (F): HA 5.520 5.520 5.193 0.327 RESID 80 (F): C 173.400 173.400 173.746 -0.346 RESID 80 (F): CA 57.900 57.900 57.546 0.354 RESID 80 (F): CB 43.800 43.800 43.045 0.755 RESID 81 (G): N 114.500 114.500 114.946 -0.446 RESID 81 (G): C 171.900 171.900 171.903 -0.003 RESID 81 (G): CA 46.600 46.600 44.763 1.837 RESID 82 (W): N 121.700 121.700 123.407 -1.707 RESID 82 (W): HA 5.790 5.790 5.472 0.318 RESID 82 (W): C 171.500 171.500 173.830 -2.330 RESID 82 (W): CA 57.400 57.400 53.497 3.903 RESID 82 (W): CB 33.900 33.900 31.980 1.920 RESID 83 (S): N 113.600 113.600 118.473 -4.873 RESID 83 (S): HA 5.680 5.680 4.877 0.803 RESID 83 (S): C 174.500 174.500 174.395 0.105 RESID 83 (S): CA 54.800 54.800 56.540 -1.740 RESID 83 (S): CB 66.700 66.700 63.739 2.961 RESID 84 (V): N 125.400 125.400 126.197 -0.797 RESID 84 (V): HA 4.850 4.850 4.117 0.733 RESID 84 (V): C 176.500 176.500 176.228 0.272 RESID 84 (V): CA 61.400 61.400 62.630 -1.230 RESID 84 (V): CB 34.600 34.600 32.501 2.099 RESID 85 (T): N 120.300 120.300 120.045 0.255 RESID 85 (T): HA 3.720 3.720 3.991 -0.271 RESID 85 (T): C 173.500 173.500 174.219 -0.719 RESID 85 (T): CA 62.900 62.900 64.080 -1.180 RESID 85 (T): CB 66.600 66.600 66.897 -0.297 RESID 86 (D): N 119.000 119.000 122.206 -3.206 RESID 86 (D): HA 4.220 4.220 4.117 0.103 RESID 86 (D): C 177.100 177.100 175.741 1.359 RESID 86 (D): CA 54.700 54.700 57.649 -2.949 RESID 86 (D): CB 39.700 39.700 40.556 -0.856 RESID 87 (G): N 103.400 103.400 104.066 -0.666 RESID 87 (G): C 175.000 175.000 173.746 1.254 RESID 87 (G): CA 45.600 45.600 45.001 0.599 RESID 88 (N): N 122.300 122.300 119.077 3.223 RESID 88 (N): HA 4.110 4.110 4.481 -0.371 RESID 88 (N): C 174.500 174.500 174.516 -0.016 RESID 88 (N): CA 55.600 55.600 55.125 0.475 RESID 88 (N): CB 38.200 38.200 39.238 -1.038 RESID 89 (V): N 115.700 115.700 117.992 -2.292 RESID 89 (V): HA 4.830 4.830 4.223 0.607 RESID 89 (V): C 174.700 174.700 175.385 -0.685 RESID 89 (V): CA 59.600 59.600 60.829 -1.229 RESID 89 (V): CB 37.000 37.000 32.553 4.447 RESID 90 (K): N 123.600 123.600 122.428 1.172 RESID 90 (K): HA 5.010 5.010 4.595 0.415 RESID 90 (K): C 174.100 174.100 174.609 -0.509 RESID 90 (K): CA 54.900 54.900 55.163 -0.263 RESID 90 (K): CB 36.300 36.300 35.911 0.389 RESID 91 (W): N 124.600 124.600 123.813 0.787 RESID 91 (W): HA 5.100 5.100 4.899 0.201 RESID 91 (W): C 174.600 174.600 174.759 -0.159 RESID 91 (W): CA 54.900 54.900 56.116 -1.216 RESID 91 (W): CB 30.800 30.800 31.041 -0.242 RESID 92 (I): N 118.000 118.000 123.139 -5.139 RESID 92 (I): HA 4.560 4.560 4.384 0.176 RESID 92 (I): C 176.300 176.300 174.440 1.860 RESID 92 (I): CA 60.800 60.800 60.415 0.385 RESID 92 (I): CB 42.100 42.100 39.665 2.435 RESID 93 (Y): N 127.700 127.700 127.203 0.497 RESID 93 (Y): HA 5.850 5.850 5.438 0.412 RESID 93 (Y): C 175.300 175.300 175.389 -0.089 RESID 93 (Y): CA 57.100 57.100 56.096 1.004 RESID 93 (Y): CB 40.800 40.800 38.964 1.837 RESID 94 (S): N 117.900 117.900 118.859 -0.959 RESID 94 (S): HA 5.510 5.510 4.912 0.598 RESID 94 (S): C 172.700 172.700 173.664 -0.964 RESID 94 (S): CA 57.300 57.300 57.429 -0.129 RESID 94 (S): CB 65.600 65.600 64.262 1.338 RESID 95 (M): N 119.600 119.600 126.821 -7.221 RESID 95 (M): HA 5.840 5.840 5.134 0.706 RESID 95 (M): C 173.800 173.800 175.107 -1.307 RESID 95 (M): CA 54.200 54.200 54.292 -0.092 RESID 95 (M): CB 37.400 37.400 34.392 3.008 RESID 96 (E): N 119.100 119.100 123.687 -4.587 RESID 96 (E): HA 4.970 4.970 4.869 0.101 RESID 96 (E): CA 52.900 52.900 53.451 -0.551 RESID 96 (E): CB 33.000 33.000 30.547 2.453 RESID 97 (P): HA 4.820 4.820 4.405 0.415 RESID 97 (P): C 176.300 176.300 176.431 -0.131 RESID 97 (P): CA 63.100 63.100 62.902 0.198 RESID 97 (P): CB 32.700 32.700 31.525 1.175 RESID 98 (L): N 122.900 122.900 125.541 -2.641 RESID 98 (L): HA 4.530 4.530 4.424 0.106 RESID 98 (L): C 176.200 176.200 177.226 -1.026 RESID 98 (L): CA 54.200 54.200 53.843 0.357 RESID 98 (L): CB 44.100 44.100 42.798 1.302 RESID 99 (E): N 124.700 124.700 118.861 5.839 RESID 99 (E): HA 3.860 3.860 4.209 -0.349 RESID 99 (E): C 176.900 176.900 177.402 -0.502 RESID 99 (E): CA 59.500 59.500 57.678 1.822 RESID 99 (E): CB 28.000 28.000 30.081 -2.081 RESID 100 (E): N 118.200 118.200 118.769 -0.569 RESID 100 (E): HA 4.430 4.430 4.250 0.180 RESID 100 (E): C 176.200 176.200 176.905 -0.705 RESID 100 (E): CA 56.400 56.400 57.345 -0.945 RESID 100 (E): CB 29.900 29.900 30.218 -0.318 RESID 101 (G): N 110.100 110.100 106.332 3.768 RESID 101 (G): C 174.100 174.100 172.817 1.283 RESID 101 (G): CA 45.000 45.000 45.107 -0.107 RESID 102 (T): N 120.200 120.200 116.594 3.606 RESID 102 (T): HA 4.850 4.850 4.937 -0.087 RESID 102 (T): C 172.700 172.700 173.557 -0.857 RESID 102 (T): CA 63.700 63.700 62.360 1.340 RESID 102 (T): CB 73.600 73.600 72.534 1.066 RESID 103 (V): N 125.600 125.600 127.174 -1.574 RESID 103 (V): HA 4.910 4.910 4.421 0.489 RESID 103 (V): C 175.000 175.000 175.181 -0.181 RESID 103 (V): CA 61.300 61.300 62.391 -1.091 RESID 103 (V): CB 32.700 32.700 31.767 0.933 RESID 104 (L): N 133.900 133.900 130.947 2.953 RESID 104 (L): HA 5.140 5.140 4.897 0.243 RESID 104 (L): C 173.800 173.800 175.601 -1.801 RESID 104 (L): CA 53.300 53.300 54.461 -1.161 RESID 104 (L): CB 46.100 46.100 43.233 2.867 RESID 105 (T): N 124.400 124.400 124.471 -0.071 RESID 105 (T): HA 5.210 5.210 4.910 0.300 RESID 105 (T): C 173.500 173.500 172.926 0.574 RESID 105 (T): CA 61.500 61.500 61.693 -0.193 RESID 105 (T): CB 71.100 71.100 70.296 0.804 RESID 106 (E): N 126.900 126.900 128.114 -1.214 RESID 106 (E): HA 5.360 5.360 4.842 0.518 RESID 106 (E): C 173.400 173.400 175.227 -1.827 RESID 106 (E): CA 54.400 54.400 54.785 -0.385 RESID 106 (E): CB 32.000 32.000 32.171 -0.171 RESID 107 (S): N 120.800 120.800 122.126 -1.326 RESID 107 (S): HA 5.470 5.470 4.729 0.741 RESID 107 (S): C 171.600 171.600 172.920 -1.320 RESID 107 (S): CA 56.000 56.000 57.668 -1.668 RESID 107 (S): CB 66.700 66.700 64.188 2.512 RESID 108 (W): N 124.600 124.600 128.805 -4.205 RESID 108 (W): HA 4.680 4.680 4.955 -0.275 RESID 108 (W): C 175.000 175.000 174.470 0.530 RESID 108 (W): CA 55.900 55.900 55.587 0.313 RESID 108 (W): CB 33.600 33.600 31.814 1.786 RESID 109 (E): N 127.200 127.200 126.526 0.674 RESID 109 (E): HA 4.500 4.500 4.076 0.424 RESID 109 (E): C 172.300 172.300 173.790 -1.490 RESID 109 (E): CA 54.100 54.100 54.794 -0.694 RESID 109 (E): CB 32.900 32.900 33.410 -0.509 RESID 110 (F): N 129.400 129.400 126.608 2.792 RESID 110 (F): HA 4.690 4.690 4.726 -0.036 RESID 110 (F): C 177.100 177.100 175.123 1.977 RESID 110 (F): CA 54.000 54.000 55.891 -1.891 RESID 110 (F): CB 38.500 38.500 40.267 -1.767 RESID 111 (T): N 117.800 117.800 123.294 -5.494 RESID 111 (T): HA 4.510 4.510 4.448 0.062 RESID 111 (T): CA 61.800 61.800 61.401 0.399 RESID 111 (T): CB 66.100 66.100 69.766 -3.666 RESID 113 (K): HA 3.990 3.990 4.400 -0.410 RESID 113 (K): C 179.200 179.200 177.302 1.898 RESID 114 (G): N 110.100 110.100 108.849 1.251 RESID 114 (G): CA 47.100 47.100 47.597 -0.497 RESID 115 (Q): N 121.100 121.100 120.007 1.093 RESID 115 (Q): HA 4.010 4.010 4.200 -0.190 RESID 115 (Q): C 178.000 178.000 178.356 -0.356 RESID 115 (Q): CA 59.900 59.900 59.673 0.227 RESID 115 (Q): CB 29.400 29.400 27.937 1.463 RESID 116 (R): HA 4.140 4.140 4.164 -0.024 RESID 116 (R): C 177.900 177.900 177.971 -0.071 RESID 116 (R): CA 59.500 59.500 59.033 0.467 RESID 116 (R): CB 30.000 30.000 29.944 0.056 RESID 117 (F): N 120.800 120.800 121.005 -0.205 RESID 117 (F): HA 4.470 4.470 4.150 0.320 RESID 117 (F): C 178.100 178.100 177.530 0.570 RESID 117 (F): CA 61.200 61.200 61.887 -0.687 RESID 117 (F): CB 39.000 39.000 39.018 -0.018 RESID 118 (F): N 119.600 119.600 117.123 2.477 RESID 118 (F): HA 4.230 4.230 4.207 0.023 RESID 118 (F): C 178.500 178.500 177.915 0.585 RESID 118 (F): CA 62.300 62.300 61.863 0.437 RESID 118 (F): CB 39.200 39.200 38.176 1.024 RESID 119 (H): N 120.900 120.900 119.225 1.675 RESID 119 (H): HA 4.620 4.620 4.272 0.348 RESID 119 (H): C 178.500 178.500 176.625 1.875 RESID 119 (H): CA 59.900 59.900 59.343 0.557 RESID 119 (H): CB 29.700 29.700 30.125 -0.425 RESID 120 (D): N 120.400 120.400 117.586 2.814 RESID 120 (D): HA 4.330 4.330 4.383 -0.053 RESID 120 (D): C 177.500 177.500 177.677 -0.177 RESID 120 (D): CA 57.200 57.200 56.151 1.049 RESID 120 (D): CB 40.500 40.500 40.989 -0.488 RESID 121 (K): N 118.100 118.100 118.012 0.088 RESID 121 (K): HA 3.810 3.810 3.933 -0.123 RESID 121 (K): C 178.200 178.200 177.004 1.196 RESID 121 (K): CA 58.100 58.100 57.894 0.206 RESID 121 (K): CB 33.200 33.200 33.402 -0.202 RESID 122 (F): N 112.800 112.800 118.265 -5.465 RESID 122 (F): HA 4.680 4.680 4.630 0.050 RESID 122 (F): C 177.600 177.600 176.013 1.587 RESID 122 (F): CA 58.100 58.100 57.279 0.821 RESID 122 (F): CB 40.000 40.000 40.533 -0.533 RESID 123 (G): N 112.200 112.200 111.875 0.325 RESID 123 (G): CA 47.300 47.300 46.648 0.652 RESID 124 (D): HA 4.580 4.580 4.433 0.147 RESID 124 (D): C 177.700 177.700 178.113 -0.413 RESID 124 (D): CA 56.800 56.800 57.343 -0.543 RESID 124 (D): CB 40.100 40.100 40.175 -0.075 RESID 125 (K): N 118.400 118.400 120.073 -1.673 RESID 125 (K): HA 4.670 4.670 4.320 0.350 RESID 125 (K): C 177.100 177.100 178.613 -1.513 RESID 125 (K): CA 56.000 56.000 57.962 -1.962 RESID 125 (K): CB 32.300 32.300 31.906 0.394 RESID 126 (S): N 116.600 116.600 115.830 0.770 RESID 126 (S): HA 3.830 3.830 4.264 -0.434 RESID 126 (S): C 175.700 175.700 176.323 -0.623 RESID 126 (S): CA 62.700 62.700 61.449 1.251 RESID 126 (S): CB 63.000 63.000 62.565 0.435 RESID 127 (I): N 122.300 122.300 121.126 1.174 RESID 127 (I): HA 3.810 3.810 3.647 0.163 RESID 127 (I): C 178.500 178.500 177.814 0.686 RESID 127 (I): CA 65.000 65.000 65.031 -0.031 RESID 127 (I): CB 36.800 36.800 37.710 -0.910 RESID 128 (E): N 120.500 120.500 120.195 0.305 RESID 128 (E): HA 4.100 4.100 3.873 0.227 RESID 128 (E): C 179.400 179.400 178.884 0.516 RESID 128 (E): CA 59.300 59.300 59.762 -0.462 RESID 128 (E): CB 29.700 29.700 29.403 0.297 RESID 129 (E): N 118.800 118.800 118.514 0.286 RESID 129 (E): HA 3.910 3.910 3.868 0.042 RESID 129 (E): C 179.900 179.900 179.306 0.594 RESID 129 (E): CA 59.000 59.000 58.863 0.137 RESID 129 (E): CB 29.200 29.200 28.675 0.525 RESID 130 (I): N 122.700 122.700 114.948 7.752 RESID 130 (I): HA 3.480 3.480 3.672 -0.192 RESID 130 (I): C 177.600 177.600 177.785 -0.185 RESID 130 (I): CA 66.400 66.400 64.861 1.539 RESID 130 (I): CB 38.300 38.300 37.601 0.699 RESID 131 (E): N 120.100 120.100 121.434 -1.334 RESID 131 (E): HA 4.390 4.390 4.004 0.386 RESID 131 (E): C 178.800 178.800 178.706 0.094 RESID 131 (E): CA 58.600 58.600 59.449 -0.849 RESID 131 (E): CB 28.900 28.900 29.547 -0.647 RESID 132 (K): N 118.300 118.300 119.227 -0.927 RESID 132 (K): HA 3.960 3.960 3.896 0.064 RESID 132 (K): C 180.400 180.400 179.502 0.898 RESID 132 (K): CA 60.300 60.300 59.793 0.507 RESID 132 (K): CB 32.700 32.700 32.315 0.385 RESID 133 (R): N 118.400 118.400 117.288 1.112 RESID 133 (R): HA 4.060 4.060 4.105 -0.045 RESID 133 (R): C 178.600 178.600 178.652 -0.052 RESID 133 (R): CA 58.000 58.000 58.779 -0.779 RESID 133 (R): CB 29.400 29.400 30.134 -0.734 RESID 134 (R): N 122.500 122.500 121.436 1.064 RESID 134 (R): HA 3.610 3.610 4.029 -0.419 RESID 134 (R): C 177.600 177.600 178.329 -0.729 RESID 134 (R): CA 59.400 59.400 59.270 0.130 RESID 134 (R): CB 31.000 31.000 30.045 0.955 RESID 135 (L): N 118.200 118.200 118.860 -0.660 RESID 135 (L): HA 3.810 3.810 3.922 -0.112 RESID 135 (L): C 179.700 179.700 178.737 0.963 RESID 135 (L): CA 57.700 57.700 57.667 0.033 RESID 135 (L): CB 41.400 41.400 41.560 -0.160 RESID 136 (A): N 120.400 120.400 120.701 -0.301 RESID 136 (A): HA 4.030 4.030 3.929 0.101 RESID 136 (A): C 180.500 180.500 179.317 1.183 RESID 136 (A): CA 54.700 54.700 54.818 -0.118 RESID 136 (A): CB 18.100 18.100 17.878 0.222 RESID 137 (A): N 123.200 123.200 120.925 2.275 RESID 137 (A): HA 3.900 3.900 3.678 0.222 RESID 137 (A): C 178.700 178.700 178.965 -0.265 RESID 137 (A): CA 55.300 55.300 54.318 0.982 RESID 137 (A): CB 15.800 15.800 17.871 -2.071 RESID 138 (I): N 115.400 115.400 117.223 -1.823 RESID 138 (I): HA 2.830 2.830 2.143 0.687 RESID 138 (I): C 177.800 177.800 177.396 0.404 RESID 138 (I): CA 64.200 64.200 63.846 0.354 RESID 138 (I): CB 37.400 37.400 37.639 -0.239 RESID 139 (T): N 109.500 109.500 114.759 -5.259 RESID 139 (T): HA 4.150 4.150 4.292 -0.142 RESID 139 (T): C 177.300 177.300 176.518 0.782 RESID 139 (T): CA 64.000 64.000 66.216 -2.216 RESID 139 (T): CB 69.600 69.600 68.828 0.772 RESID 140 (G): N 110.800 110.800 110.189 0.611 RESID 140 (G): C 176.700 176.700 175.868 0.832 RESID 140 (G): CA 46.800 46.800 46.542 0.258 RESID 141 (I): N 122.700 122.700 122.344 0.356 RESID 141 (I): HA 4.160 4.160 4.054 0.106 RESID 141 (I): CA 68.300 68.300 66.909 1.391 RESID 141 (I): CB 36.300 36.300 35.926 0.374 RESID 142 (P): HA 4.350 4.350 4.584 -0.234 RESID 142 (P): C 179.300 179.300 179.083 0.217 RESID 142 (P): CA 66.700 66.700 66.340 0.360 RESID 142 (P): CB 31.200 31.200 31.103 0.097 RESID 143 (E): N 113.900 113.900 118.539 -4.639 RESID 143 (E): HA 4.170 4.170 4.141 0.029 RESID 143 (E): C 179.600 179.600 178.852 0.748 RESID 143 (E): CA 59.300 59.300 58.890 0.410 RESID 143 (E): CB 30.000 30.000 28.860 1.140 RESID 144 (T): N 119.900 119.900 117.923 1.977 RESID 144 (T): HA 4.290 4.290 4.042 0.248 RESID 144 (T): C 175.800 175.800 176.920 -1.120 RESID 144 (T): CA 67.000 67.000 66.679 0.321 RESID 144 (T): CB 69.500 69.500 68.772 0.728 RESID 145 (L): N 120.300 120.300 121.726 -1.426 RESID 145 (L): HA 3.910 3.910 4.112 -0.202 RESID 145 (L): C 178.700 178.700 178.740 -0.040 RESID 145 (L): CA 58.600 58.600 57.826 0.774 RESID 145 (L): CB 40.500 40.500 40.617 -0.117 RESID 146 (V): N 117.600 117.600 118.201 -0.601 RESID 146 (V): HA 3.680 3.680 3.606 0.074 RESID 146 (V): C 177.700 177.700 177.969 -0.269 RESID 146 (V): CA 66.100 66.100 66.525 -0.425 RESID 146 (V): CB 32.000 32.000 31.241 0.759 RESID 147 (A): N 123.600 123.600 123.340 0.260 RESID 147 (A): HA 4.230 4.230 4.078 0.152 RESID 147 (A): C 180.400 180.400 179.563 0.837 RESID 147 (A): CA 55.600 55.600 55.218 0.382 RESID 147 (A): CB 18.800 18.800 18.308 0.492 RESID 148 (I): N 119.600 119.600 119.776 -0.176 RESID 148 (I): HA 3.310 3.310 3.571 -0.261 RESID 148 (I): C 177.100 177.100 177.937 -0.837 RESID 148 (I): CA 66.300 66.300 65.391 0.909 RESID 148 (I): CB 38.200 38.200 37.671 0.529 RESID 149 (Q): N 119.200 119.200 118.910 0.290 RESID 149 (Q): HA 3.670 3.670 3.877 -0.207 RESID 149 (Q): C 178.000 178.000 178.096 -0.096 RESID 149 (Q): CA 60.100 60.100 59.304 0.796 RESID 149 (Q): CB 29.600 29.600 28.546 1.054 RESID 150 (R): N 120.500 120.500 119.429 1.071 RESID 150 (R): HA 4.050 4.050 4.062 -0.012 RESID 150 (R): C 179.000 179.000 178.814 0.186 RESID 150 (R): CA 59.300 59.300 59.267 0.033 RESID 150 (R): CB 30.000 30.000 30.041 -0.041 RESID 151 (I): N 119.100 119.100 120.182 -1.082 RESID 151 (I): HA 3.650 3.650 3.802 -0.152 RESID 151 (I): C 178.500 178.500 177.302 1.198 RESID 151 (I): CA 65.300 65.300 63.058 2.242 RESID 151 (I): CB 39.000 39.000 37.973 1.027 RESID 152 (L): N 117.100 117.100 120.514 -3.414 RESID 152 (L): HA 4.080 4.080 3.722 0.358 RESID 152 (L): C 178.700 178.700 178.900 -0.200 RESID 152 (L): CA 57.000 57.000 58.483 -1.483 RESID 152 (L): CB 42.900 42.900 41.393 1.507 RESID 153 (E): N 117.800 117.800 118.721 -0.921 RESID 153 (E): HA 4.170 4.170 3.913 0.257 RESID 153 (E): C 178.300 178.300 179.411 -1.111 RESID 153 (E): CA 58.700 58.700 59.451 -0.751 RESID 153 (E): CB 29.300 29.300 29.551 -0.251 RESID 154 (V): N 119.500 119.500 117.749 1.751 RESID 154 (V): HA 4.000 4.000 3.733 0.267 RESID 154 (V): C 177.500 177.500 178.358 -0.858 RESID 154 (V): CA 64.700 64.700 66.211 -1.511 RESID 154 (V): CB 32.200 32.200 31.631 0.569 RESID 155 (E): N 121.300 121.300 118.302 2.998 RESID 155 (E): HA 4.180 4.180 4.175 0.005 RESID 155 (E): C 177.600 177.600 177.710 -0.110 RESID 155 (E): CA 58.000 58.000 57.583 0.417 RESID 155 (E): CB 29.700 29.700 29.361 0.339 RESID 156 (L): N 120.800 120.800 117.351 3.449 RESID 156 (L): HA 4.230 4.230 4.154 0.076 RESID 156 (L): C 178.000 178.000 177.170 0.830 RESID 156 (L): CA 56.200 56.200 56.123 0.077 RESID 156 (L): CB 42.300 42.300 42.435 -0.135 RESID 157 (E): N 119.700 119.700 116.901 2.799 RESID 157 (E): HA 4.130 4.130 4.328 -0.198 RESID 157 (E): C 177.000 177.000 175.473 1.527 RESID 157 (E): CA 57.400 57.400 54.912 2.488 RESID 157 (E): CB 29.800 29.800 31.010 -1.210 RESID 158 (H): N 117.700 117.700 117.475 0.225 RESID 158 (H): HA 4.630 4.630 4.344 0.286 RESID 158 (H): C 173.900 173.900 174.316 -0.416 RESID 158 (H): CA 56.000 56.000 57.570 -1.570 RESID 158 (H): CB 30.000 30.000 29.091 0.909 RESID 159 (H): N 125.200 125.200 115.363 9.837 RESID 159 (H): HA 4.440 4.440 4.085 0.355 RESID 159 (H): CA 57.300 57.300 57.492 -0.192 RESID 159 (H): CB 28.800 28.800 28.094 0.706 N HA C CA CB H RESID 3 (K): ----- 0.453 0.751 -2.045 1.260 ----- RESID 4 (S): 6.653 -0.579 0.478 3.038 -1.192 ----- RESID 5 (L): 2.038 -0.211 0.244 -0.065 -0.698 ----- RESID 6 (T): -2.174 0.812 1.145 -0.274 1.860 ----- RESID 7 (F): -2.851 -0.205 -1.215 1.671 0.031 ----- RESID 8 (E): 0.176 0.772 -1.379 -0.161 0.543 ----- RESID 9 (D): -0.889 0.037 -0.430 -0.753 0.624 ----- RESID 10 (S): -3.313 0.296 -0.604 0.007 2.034 ----- RESID 11 (I): -0.877 0.026 -2.193 0.612 1.245 ----- RESID 12 (N): -1.192 0.287 0.078 -0.456 -0.297 ----- RESID 13 (I): -0.462 0.057 -0.502 0.534 0.269 ----- RESID 14 (A): 8.820 0.255 -2.248 -1.861 -2.485 ----- RESID 15 (A): -0.429 0.196 ----- 0.651 2.188 ----- RESID 16 (P): ----- 0.156 1.526 -0.485 0.214 ----- RESID 17 (I): 2.846 0.282 -1.100 0.637 0.464 ----- RESID 18 (N): 0.609 0.352 1.275 -0.542 -1.078 ----- RESID 19 (Q): 0.658 -0.045 0.064 -0.168 0.012 ----- RESID 20 (V): 0.443 -0.258 -0.460 0.078 -0.285 ----- RESID 21 (Y): -2.738 -0.456 0.865 0.865 -0.095 ----- RESID 22 (A): -1.052 -0.235 -1.168 0.039 0.339 ----- RESID 23 (L): -2.326 0.259 -1.819 0.611 1.159 ----- RESID 24 (V): 11.476 -0.212 -1.742 -0.322 -0.309 ----- RESID 25 (S): -3.197 -1.315 ----- -0.591 0.772 ----- RESID 26 (D): ----- 0.559 -0.822 -3.163 -1.680 ----- RESID 27 (I): 4.046 -0.657 2.749 0.268 -1.675 ----- RESID 28 (T): -0.531 0.157 2.563 3.636 0.713 ----- RESID 29 (R): -6.680 0.137 ----- 0.002 1.981 ----- RESID 30 (T): ----- 1.848 -0.140 3.367 1.798 ----- RESID 31 (G): -4.613 ----- 1.710 2.033 ----- ----- RESID 32 (E): -4.525 -0.352 1.268 2.231 -0.852 ----- RESID 33 (W): -8.881 0.067 -0.878 -0.570 2.122 ----- RESID 34 (S): 0.630 0.018 ----- -0.726 -0.540 ----- RESID 35 (P): ----- -0.066 -0.219 -0.117 0.219 ----- RESID 36 (V): 3.327 -0.197 -1.188 0.209 -0.051 ----- RESID 37 (C): 6.705 -0.575 0.425 1.870 -4.252 ----- RESID 38 (E): 8.359 0.158 1.106 2.177 -0.414 ----- RESID 39 (K): -1.418 0.042 -0.322 -0.462 1.159 ----- RESID 40 (C): 1.988 0.315 -1.231 -0.870 -0.406 ----- RESID 41 (W): -1.175 -0.263 -0.599 -0.080 1.020 ----- RESID 42 (W): -0.610 -1.164 1.763 2.017 -0.091 ----- RESID 43 (D): -1.394 0.022 -1.280 -0.994 -0.261 ----- RESID 44 (E): -0.972 0.001 -1.094 -1.556 0.316 ----- RESID 45 (D): -0.363 -0.021 -2.441 -0.733 -0.438 ----- RESID 46 (E): -0.068 0.225 -1.635 -0.485 0.464 ----- RESID 47 (G): 0.006 ----- ----- -0.982 ----- ----- RESID 48 (P): ----- -0.087 -2.860 -0.092 -1.533 ----- RESID 49 (V): 4.891 0.040 -0.186 0.880 0.816 ----- RESID 50 (V): -0.815 -0.464 0.794 2.254 1.799 ----- RESID 51 (G): 0.073 ----- 0.948 -0.079 ----- ----- RESID 52 (A): -2.257 0.522 0.490 0.599 4.473 ----- RESID 53 (H): -8.710 1.341 -0.350 -0.364 1.539 ----- RESID 54 (F): -7.613 -0.154 -2.953 -0.123 2.752 ----- RESID 55 (T): -3.670 -0.408 -2.274 -0.777 0.763 ----- RESID 56 (G): -2.424 ----- -1.024 -0.147 ----- ----- RESID 57 (R): -2.412 0.560 -1.876 -0.425 0.951 ----- RESID 58 (N): 2.047 0.319 -0.268 -1.233 -1.375 ----- RESID 59 (V): -5.479 0.307 0.759 1.310 1.579 ----- RESID 60 (T): -5.342 0.133 ----- -0.064 -0.199 ----- RESID 61 (P): ----- -0.007 0.661 0.254 0.094 ----- RESID 62 (E): -4.565 0.033 0.519 1.250 0.912 ----- RESID 63 (R): -2.008 -0.014 -0.559 1.753 0.341 ----- RESID 64 (T): 6.241 0.245 0.447 0.446 1.869 ----- RESID 65 (W): 0.717 0.334 -1.049 0.165 -0.202 ----- RESID 66 (E): -3.592 1.332 1.704 -1.829 2.737 ----- RESID 67 (T): -2.030 0.061 -1.125 -1.953 1.805 ----- RESID 68 (R): -3.000 -0.443 0.061 0.080 0.171 ----- RESID 69 (S): 2.100 0.247 -1.261 0.217 0.485 ----- RESID 70 (E): 0.697 0.465 1.289 -1.439 0.524 ----- RESID 71 (V): 0.199 0.240 0.833 1.047 0.665 ----- RESID 72 (I): -2.106 0.441 -0.787 -0.090 0.719 ----- RESID 73 (V): 2.590 -0.160 -1.445 0.945 -0.475 ----- RESID 74 (A): 1.184 0.169 -0.906 1.029 -2.715 ----- RESID 75 (E): 1.093 0.078 ----- -0.767 0.580 ----- RESID 76 (P): ----- -1.622 ----- -0.788 0.037 ----- RESID 77 (N): ----- -0.566 -1.301 1.989 -1.784 ----- RESID 78 (R): -6.072 0.321 2.038 1.668 1.455 ----- RESID 79 (C): 2.635 -0.006 -0.512 0.937 -1.744 ----- RESID 80 (F): 7.669 0.327 -0.346 0.354 0.755 ----- RESID 81 (G): -0.446 ----- -0.003 1.837 ----- ----- RESID 82 (W): -1.707 0.318 -2.330 3.903 1.920 ----- RESID 83 (S): -4.873 0.803 0.105 -1.740 2.961 ----- RESID 84 (V): -0.797 0.733 0.272 -1.230 2.099 ----- RESID 85 (T): 0.255 -0.271 -0.719 -1.180 -0.297 ----- RESID 86 (D): -3.206 0.103 1.359 -2.949 -0.856 ----- RESID 87 (G): -0.666 ----- 1.254 0.599 ----- ----- RESID 88 (N): 3.223 -0.371 -0.016 0.475 -1.038 ----- RESID 89 (V): -2.292 0.607 -0.685 -1.229 4.447 ----- RESID 90 (K): 1.172 0.415 -0.509 -0.263 0.389 ----- RESID 91 (W): 0.787 0.201 -0.159 -1.216 -0.242 ----- RESID 92 (I): -5.139 0.176 1.860 0.385 2.435 ----- RESID 93 (Y): 0.497 0.412 -0.089 1.004 1.837 ----- RESID 94 (S): -0.959 0.598 -0.964 -0.129 1.338 ----- RESID 95 (M): -7.221 0.706 -1.307 -0.092 3.008 ----- RESID 96 (E): -4.587 0.101 ----- -0.551 2.453 ----- RESID 97 (P): ----- 0.415 -0.131 0.198 1.175 ----- RESID 98 (L): -2.641 0.106 -1.026 0.357 1.302 ----- RESID 99 (E): 5.839 -0.349 -0.502 1.822 -2.081 ----- RESID 100 (E): -0.569 0.180 -0.705 -0.945 -0.318 ----- RESID 101 (G): 3.768 ----- 1.283 -0.107 ----- ----- RESID 102 (T): 3.606 -0.087 -0.857 1.340 1.066 ----- RESID 103 (V): -1.574 0.489 -0.181 -1.091 0.933 ----- RESID 104 (L): 2.953 0.243 -1.801 -1.161 2.867 ----- RESID 105 (T): -0.071 0.300 0.574 -0.193 0.804 ----- RESID 106 (E): -1.214 0.518 -1.827 -0.385 -0.171 ----- RESID 107 (S): -1.326 0.741 -1.320 -1.668 2.512 ----- RESID 108 (W): -4.205 -0.275 0.530 0.313 1.786 ----- RESID 109 (E): 0.674 0.424 -1.490 -0.694 -0.509 ----- RESID 110 (F): 2.792 -0.036 1.977 -1.891 -1.767 ----- RESID 111 (T): -5.494 0.062 ----- 0.399 -3.666 ----- RESID 113 (K): ----- -0.410 1.898 ----- ----- ----- RESID 114 (G): 1.251 ----- ----- -0.497 ----- ----- RESID 115 (Q): 1.093 -0.190 -0.356 0.227 1.463 ----- RESID 116 (R): ----- -0.024 -0.071 0.467 0.056 ----- RESID 117 (F): -0.205 0.320 0.570 -0.687 -0.018 ----- RESID 118 (F): 2.477 0.023 0.585 0.437 1.024 ----- RESID 119 (H): 1.675 0.348 1.875 0.557 -0.425 ----- RESID 120 (D): 2.814 -0.053 -0.177 1.049 -0.488 ----- RESID 121 (K): 0.088 -0.123 1.196 0.206 -0.202 ----- RESID 122 (F): -5.465 0.050 1.587 0.821 -0.533 ----- RESID 123 (G): 0.325 ----- ----- 0.652 ----- ----- RESID 124 (D): ----- 0.147 -0.413 -0.543 -0.075 ----- RESID 125 (K): -1.673 0.350 -1.513 -1.962 0.394 ----- RESID 126 (S): 0.770 -0.434 -0.623 1.251 0.435 ----- RESID 127 (I): 1.174 0.163 0.686 -0.031 -0.910 ----- RESID 128 (E): 0.305 0.227 0.516 -0.462 0.297 ----- RESID 129 (E): 0.286 0.042 0.594 0.137 0.525 ----- RESID 130 (I): 7.752 -0.192 -0.185 1.539 0.699 ----- RESID 131 (E): -1.334 0.386 0.094 -0.849 -0.647 ----- RESID 132 (K): -0.927 0.064 0.898 0.507 0.385 ----- RESID 133 (R): 1.112 -0.045 -0.052 -0.779 -0.734 ----- RESID 134 (R): 1.064 -0.419 -0.729 0.130 0.955 ----- RESID 135 (L): -0.660 -0.112 0.963 0.033 -0.160 ----- RESID 136 (A): -0.301 0.101 1.183 -0.118 0.222 ----- RESID 137 (A): 2.275 0.222 -0.265 0.982 -2.071 ----- RESID 138 (I): -1.823 0.687 0.404 0.354 -0.239 ----- RESID 139 (T): -5.259 -0.142 0.782 -2.216 0.772 ----- RESID 140 (G): 0.611 ----- 0.832 0.258 ----- ----- RESID 141 (I): 0.356 0.106 ----- 1.391 0.374 ----- RESID 142 (P): ----- -0.234 0.217 0.360 0.097 ----- RESID 143 (E): -4.639 0.029 0.748 0.410 1.140 ----- RESID 144 (T): 1.977 0.248 -1.120 0.321 0.728 ----- RESID 145 (L): -1.426 -0.202 -0.040 0.774 -0.117 ----- RESID 146 (V): -0.601 0.074 -0.269 -0.425 0.759 ----- RESID 147 (A): 0.260 0.152 0.837 0.382 0.492 ----- RESID 148 (I): -0.176 -0.261 -0.837 0.909 0.529 ----- RESID 149 (Q): 0.290 -0.207 -0.096 0.796 1.054 ----- RESID 150 (R): 1.071 -0.012 0.186 0.033 -0.041 ----- RESID 151 (I): -1.082 -0.152 1.198 2.242 1.027 ----- RESID 152 (L): -3.414 0.358 -0.200 -1.483 1.507 ----- RESID 153 (E): -0.921 0.257 -1.111 -0.751 -0.251 ----- RESID 154 (V): 1.751 0.267 -0.858 -1.511 0.569 ----- RESID 155 (E): 2.998 0.005 -0.110 0.417 0.339 ----- RESID 156 (L): 3.449 0.076 0.830 0.077 -0.135 ----- RESID 157 (E): 2.799 -0.198 1.527 2.488 -1.210 ----- RESID 158 (H): 0.225 0.286 -0.416 -1.570 0.909 ----- RESID 159 (H): 9.837 0.355 ----- -0.192 0.706 ----- DATA CS_STAT_INFO N RMS: 3.485 ppm Count: 142 Average Difference: 0.191 +/- 3.492 ppm DATA CS_STAT_INFO HA RMS: 0.448 ppm Count: 157 Average Difference: -0.087 +/- 0.441 ppm DATA CS_STAT_INFO C RMS: 1.144 ppm Count: 142 Average Difference: 0.112 +/- 1.142 ppm DATA CS_STAT_INFO CA RMS: 1.192 ppm Count: 156 Average Difference: -0.095 +/- 1.192 ppm DATA CS_STAT_INFO CB RMS: 1.381 ppm Count: 146 Average Difference: -0.397 +/- 1.327 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.400 4.400 4.457 -0.057 RESID 2 (P): CA 62.400 62.400 63.946 -1.546 RESID 2 (P): CB 32.800 32.800 32.417 0.383 RESID 3 (K): HA 4.480 4.480 4.473 0.007 RESID 3 (K): C 176.600 176.600 175.188 1.412 RESID 3 (K): CA 55.900 55.900 55.437 0.463 RESID 3 (K): CB 34.200 34.200 33.515 0.685 RESID 4 (S): N 117.800 117.800 114.245 3.555 RESID 4 (S): HA 4.220 4.220 4.537 -0.317 RESID 4 (S): C 174.100 174.100 173.957 0.143 RESID 4 (S): CA 59.700 59.700 59.262 0.438 RESID 4 (S): CB 63.700 63.700 64.356 -0.656 RESID 5 (L): N 124.700 124.700 125.703 -1.003 RESID 5 (L): HA 4.800 4.800 4.576 0.224 RESID 5 (L): C 175.500 175.500 174.544 0.956 RESID 5 (L): CA 54.000 54.000 54.308 -0.308 RESID 5 (L): CB 43.200 43.200 42.009 1.191 RESID 6 (T): N 111.200 111.200 113.719 -2.519 RESID 6 (T): HA 5.620 5.620 4.934 0.686 RESID 6 (T): C 174.500 174.500 173.229 1.271 RESID 6 (T): CA 59.700 59.700 60.648 -0.948 RESID 6 (T): CB 73.000 73.000 71.145 1.855 RESID 7 (F): N 120.700 120.700 122.038 -1.338 RESID 7 (F): HA 4.750 4.750 4.933 -0.183 RESID 7 (F): C 172.100 172.100 173.882 -1.782 RESID 7 (F): CA 59.300 59.300 56.796 2.504 RESID 7 (F): CB 43.500 43.500 43.954 -0.454 RESID 8 (E): N 122.100 122.100 118.438 3.662 RESID 8 (E): HA 5.380 5.380 5.194 0.186 RESID 8 (E): C 172.500 172.500 175.158 -2.658 RESID 8 (E): CA 54.500 54.500 54.738 -0.238 RESID 8 (E): CB 33.500 33.500 33.322 0.178 RESID 9 (D): N 117.400 117.400 119.382 -1.982 RESID 9 (D): HA 4.820 4.820 4.932 -0.112 RESID 9 (D): C 173.500 173.500 173.851 -0.351 RESID 9 (D): CA 53.100 53.100 54.043 -0.943 RESID 9 (D): CB 45.100 45.100 43.975 1.125 RESID 10 (S): N 113.600 113.600 116.178 -2.578 RESID 10 (S): HA 5.990 5.990 5.596 0.394 RESID 10 (S): C 172.600 172.600 173.143 -0.543 RESID 10 (S): CA 57.300 57.300 56.772 0.528 RESID 10 (S): CB 68.100 68.100 66.622 1.478 RESID 11 (I): N 122.700 122.700 120.614 2.086 RESID 11 (I): HA 4.520 4.520 4.346 0.174 RESID 11 (I): C 171.300 171.300 173.151 -1.851 RESID 11 (I): CA 61.000 61.000 61.345 -0.345 RESID 11 (I): CB 43.400 43.400 41.821 1.579 RESID 12 (N): N 124.600 124.600 125.405 -0.805 RESID 12 (N): HA 5.280 5.280 4.907 0.373 RESID 12 (N): C 174.700 174.700 174.651 0.049 RESID 12 (N): CA 52.300 52.300 52.645 -0.345 RESID 12 (N): CB 38.600 38.600 38.235 0.365 RESID 13 (I): N 122.900 122.900 124.829 -1.929 RESID 13 (I): HA 4.450 4.450 4.291 0.159 RESID 13 (I): C 175.300 175.300 175.430 -0.130 RESID 13 (I): CA 60.300 60.300 60.484 -0.184 RESID 13 (I): CB 41.600 41.600 39.859 1.741 RESID 14 (A): N 136.600 136.600 130.574 6.026 RESID 14 (A): HA 4.700 4.700 4.651 0.049 RESID 14 (A): C 175.100 175.100 176.351 -1.251 RESID 14 (A): CA 51.000 51.000 51.108 -0.109 RESID 14 (A): CB 16.300 16.300 17.549 -1.249 RESID 15 (A): N 122.100 122.100 122.570 -0.470 RESID 15 (A): HA 4.760 4.760 4.765 -0.005 RESID 15 (A): CA 50.000 50.000 49.570 0.430 RESID 15 (A): CB 21.100 21.100 19.990 1.110 RESID 16 (P): HA 4.610 4.610 4.463 0.147 RESID 16 (P): C 179.200 179.200 177.558 1.642 RESID 16 (P): CA 62.100 62.100 62.735 -0.635 RESID 16 (P): CB 33.100 33.100 32.803 0.297 RESID 17 (I): N 124.400 124.400 121.531 2.869 RESID 17 (I): HA 3.990 3.990 3.724 0.266 RESID 17 (I): C 175.800 175.800 176.982 -1.182 RESID 17 (I): CA 65.700 65.700 64.556 1.144 RESID 17 (I): CB 38.700 38.700 38.178 0.522 RESID 18 (N): N 117.200 117.200 117.616 -0.416 RESID 18 (N): HA 4.690 4.690 4.298 0.392 RESID 18 (N): C 178.700 178.700 177.384 1.316 RESID 18 (N): CA 55.800 55.800 56.768 -0.968 RESID 18 (N): CB 37.100 37.100 38.099 -0.999 RESID 19 (Q): N 120.300 120.300 119.187 1.113 RESID 19 (Q): HA 4.120 4.120 4.027 0.093 RESID 19 (Q): C 178.500 178.500 178.549 -0.049 RESID 19 (Q): CA 58.300 58.300 58.775 -0.475 RESID 19 (Q): CB 28.300 28.300 28.938 -0.638 RESID 20 (V): N 120.300 120.300 120.278 0.022 RESID 20 (V): HA 3.450 3.450 3.637 -0.187 RESID 20 (V): C 177.500 177.500 178.028 -0.528 RESID 20 (V): CA 66.200 66.200 66.656 -0.456 RESID 20 (V): CB 30.900 30.900 31.823 -0.923 RESID 21 (Y): N 118.800 118.800 120.675 -1.875 RESID 21 (Y): HA 3.580 3.580 4.127 -0.547 RESID 21 (Y): C 177.800 177.800 177.130 0.670 RESID 21 (Y): CA 62.900 62.900 61.323 1.577 RESID 21 (Y): CB 38.400 38.400 38.361 0.040 RESID 22 (A): N 120.400 120.400 121.097 -0.697 RESID 22 (A): HA 3.760 3.760 3.942 -0.182 RESID 22 (A): C 178.000 178.000 178.117 -0.117 RESID 22 (A): CA 54.700 54.700 54.454 0.246 RESID 22 (A): CB 18.500 18.500 18.681 -0.181 RESID 23 (L): N 116.400 116.400 116.633 -0.233 RESID 23 (L): HA 4.230 4.230 4.270 -0.040 RESID 23 (L): C 177.200 177.200 178.357 -1.157 RESID 23 (L): CA 58.000 58.000 55.548 2.452 RESID 23 (L): CB 42.400 42.400 41.351 1.049 RESID 24 (V): N 128.600 128.600 117.747 10.853 RESID 24 (V): HA 3.360 3.360 3.805 -0.445 RESID 24 (V): C 175.200 175.200 175.800 -0.600 RESID 24 (V): CA 64.300 64.300 64.746 -0.446 RESID 24 (V): CB 30.800 30.800 32.470 -1.670 RESID 25 (S): N 108.500 108.500 109.929 -1.429 RESID 25 (S): HA 2.520 2.520 4.505 -1.985 RESID 25 (S): CA 58.200 58.200 58.056 0.144 RESID 25 (S): CB 63.600 63.600 64.873 -1.273 RESID 26 (D): HA 4.910 4.910 4.552 0.358 RESID 26 (D): C 175.500 175.500 176.395 -0.895 RESID 26 (D): CA 51.200 51.200 53.709 -2.509 RESID 26 (D): CB 38.100 38.100 41.334 -3.234 RESID 27 (I): N 123.500 123.500 115.252 8.248 RESID 27 (I): HA 3.390 3.390 4.050 -0.660 RESID 27 (I): C 178.900 178.900 175.587 3.313 RESID 27 (I): CA 61.700 61.700 61.234 0.466 RESID 27 (I): CB 36.600 36.600 36.533 0.067 RESID 28 (T): N 112.500 112.500 112.463 0.037 RESID 28 (T): HA 4.350 4.350 3.812 0.538 RESID 28 (T): C 176.500 176.500 174.388 2.112 RESID 28 (T): CA 64.000 64.000 62.329 1.671 RESID 28 (T): CB 68.600 68.600 67.690 0.910 RESID 29 (R): N 121.100 121.100 125.592 -4.492 RESID 29 (R): HA 4.280 4.280 3.869 0.411 RESID 29 (R): CA 56.200 56.200 57.015 -0.815 RESID 29 (R): CB 30.600 30.600 29.491 1.109 RESID 30 (T): HA 5.870 5.870 4.469 1.401 RESID 30 (T): C 174.000 174.000 172.750 1.250 RESID 30 (T): CA 66.000 66.000 61.918 4.082 RESID 30 (T): CB 69.400 69.400 70.428 -1.028 RESID 31 (G): N 106.200 106.200 113.424 -7.224 RESID 31 (G): C 175.200 175.200 173.653 1.547 RESID 31 (G): CA 46.200 46.200 44.550 1.650 RESID 32 (E): N 118.400 118.400 122.009 -3.609 RESID 32 (E): HA 3.970 3.970 4.405 -0.435 RESID 32 (E): C 177.500 177.500 177.012 0.488 RESID 32 (E): CA 58.800 58.800 56.285 2.515 RESID 32 (E): CB 29.800 29.800 30.276 -0.476 RESID 33 (W): N 113.200 113.200 121.023 -7.823 RESID 33 (W): HA 4.940 4.940 4.671 0.269 RESID 33 (W): C 175.300 175.300 176.673 -1.373 RESID 33 (W): CA 56.400 56.400 57.575 -1.175 RESID 33 (W): CB 30.600 30.600 30.432 0.168 RESID 34 (S): N 118.600 118.600 114.905 3.695 RESID 34 (S): HA 4.930 4.930 4.798 0.132 RESID 34 (S): CA 54.700 54.700 57.181 -2.482 RESID 34 (S): CB 63.000 63.000 63.960 -0.960 RESID 35 (P): HA 4.460 4.460 4.746 -0.286 RESID 35 (P): C 177.100 177.100 176.528 0.572 RESID 35 (P): CA 64.500 64.500 62.180 2.320 RESID 35 (P): CB 32.300 32.300 33.730 -1.430 RESID 36 (V): N 113.900 113.900 117.523 -3.623 RESID 36 (V): HA 4.100 4.100 4.028 0.072 RESID 36 (V): C 174.200 174.200 175.998 -1.798 RESID 36 (V): CA 62.900 62.900 62.746 0.154 RESID 36 (V): CB 32.500 32.500 32.374 0.126 RESID 37 (C): N 121.000 121.000 118.173 2.827 RESID 37 (C): HA 4.460 4.460 4.503 -0.043 RESID 37 (C): C 173.600 173.600 175.370 -1.770 RESID 37 (C): CA 58.500 58.500 59.303 -0.803 RESID 37 (C): CB 27.000 27.000 25.987 1.013 RESID 38 (E): N 129.300 129.300 127.681 1.619 RESID 38 (E): HA 4.140 4.140 4.121 0.019 RESID 38 (E): C 176.500 176.500 176.450 0.050 RESID 38 (E): CA 57.900 57.900 58.648 -0.748 RESID 38 (E): CB 31.800 31.800 30.395 1.405 RESID 39 (K): N 117.100 117.100 116.008 1.092 RESID 39 (K): HA 4.470 4.470 4.438 0.032 RESID 39 (K): C 173.600 173.600 173.940 -0.340 RESID 39 (K): CA 55.800 55.800 55.782 0.018 RESID 39 (K): CB 36.500 36.500 35.355 1.145 RESID 40 (C): N 125.100 125.100 120.974 4.126 RESID 40 (C): HA 5.410 5.410 5.338 0.072 RESID 40 (C): C 173.000 173.000 173.791 -0.791 RESID 40 (C): CA 57.100 57.100 55.963 1.137 RESID 40 (C): CB 30.100 30.100 28.732 1.368 RESID 41 (W): N 124.300 124.300 127.003 -2.703 RESID 41 (W): HA 4.830 4.830 5.017 -0.187 RESID 41 (W): C 174.100 174.100 175.141 -1.041 RESID 41 (W): CA 56.300 56.300 56.798 -0.498 RESID 41 (W): CB 32.400 32.400 31.552 0.848 RESID 42 (W): N 123.700 123.700 123.784 -0.084 RESID 42 (W): HA 4.830 4.830 4.999 -0.169 RESID 42 (W): C 178.200 178.200 176.093 2.107 RESID 42 (W): CA 57.000 57.000 56.768 0.232 RESID 42 (W): CB 31.600 31.600 32.359 -0.759 RESID 43 (D): N 124.400 124.400 124.525 -0.125 RESID 43 (D): HA 4.680 4.680 4.588 0.092 RESID 43 (D): C 176.300 176.300 177.220 -0.920 RESID 43 (D): CA 56.300 56.300 55.297 1.003 RESID 43 (D): CB 40.300 40.300 41.538 -1.238 RESID 44 (E): N 119.400 119.400 119.422 -0.022 RESID 44 (E): HA 4.270 4.270 4.221 0.049 RESID 44 (E): C 176.500 176.500 177.414 -0.914 RESID 44 (E): CA 57.600 57.600 59.005 -1.405 RESID 44 (E): CB 30.200 30.200 29.502 0.698 RESID 45 (D): N 118.300 118.300 118.713 -0.413 RESID 45 (D): HA 4.480 4.480 4.444 0.036 RESID 45 (D): C 175.900 175.900 178.020 -2.120 RESID 45 (D): CA 56.000 56.000 56.663 -0.663 RESID 45 (D): CB 40.200 40.200 40.805 -0.605 RESID 46 (E): N 118.200 118.200 118.204 -0.004 RESID 46 (E): HA 4.460 4.460 4.449 0.011 RESID 46 (E): C 175.200 175.200 177.012 -1.812 RESID 46 (E): CA 56.600 56.600 56.481 0.118 RESID 46 (E): CB 30.800 30.800 30.993 -0.193 RESID 47 (G): N 106.400 106.400 109.002 -2.602 RESID 47 (G): CA 43.600 43.600 44.832 -1.232 RESID 48 (P): HA 4.590 4.590 4.800 -0.210 RESID 48 (P): C 173.400 173.400 176.040 -2.640 RESID 48 (P): CA 63.100 63.100 62.915 0.185 RESID 48 (P): CB 29.100 29.100 31.331 -2.232 RESID 49 (V): N 121.900 121.900 117.947 3.953 RESID 49 (V): HA 4.610 4.610 4.666 -0.056 RESID 49 (V): C 175.100 175.100 175.035 0.065 RESID 49 (V): CA 59.300 59.300 57.984 1.316 RESID 49 (V): CB 35.500 35.500 33.820 1.680 RESID 50 (V): N 121.700 121.700 120.014 1.686 RESID 50 (V): HA 3.300 3.300 4.304 -1.004 RESID 50 (V): C 177.400 177.400 177.323 0.077 RESID 50 (V): CA 66.200 66.200 63.493 2.707 RESID 50 (V): CB 31.300 31.300 31.988 -0.688 RESID 51 (G): N 115.800 115.800 116.455 -0.655 RESID 51 (G): C 174.200 174.200 174.136 0.064 RESID 51 (G): CA 44.600 44.600 45.023 -0.423 RESID 52 (A): N 123.000 123.000 125.250 -2.250 RESID 52 (A): HA 4.550 4.550 4.600 -0.050 RESID 52 (A): C 177.300 177.300 176.859 0.441 RESID 52 (A): CA 52.800 52.800 51.486 1.314 RESID 52 (A): CB 23.100 23.100 18.624 4.476 RESID 53 (H): N 115.900 115.900 125.938 -10.038 RESID 53 (H): HA 6.020 6.020 4.898 1.122 RESID 53 (H): C 174.200 174.200 174.229 -0.029 RESID 53 (H): CA 55.200 55.200 55.956 -0.756 RESID 53 (H): CB 32.100 32.100 30.551 1.549 RESID 54 (F): N 115.800 115.800 123.058 -7.258 RESID 54 (F): HA 5.150 5.150 4.960 0.190 RESID 54 (F): C 172.600 172.600 172.885 -0.285 RESID 54 (F): CA 55.500 55.500 55.559 -0.059 RESID 54 (F): CB 41.700 41.700 41.967 -0.267 RESID 55 (T): N 118.300 118.300 116.371 1.929 RESID 55 (T): HA 4.770 4.770 4.696 0.074 RESID 55 (T): C 171.800 171.800 173.213 -1.413 RESID 55 (T): CA 61.000 61.000 61.349 -0.349 RESID 55 (T): CB 70.200 70.200 71.676 -1.476 RESID 56 (G): N 110.500 110.500 112.190 -1.690 RESID 56 (G): C 171.100 171.100 172.531 -1.431 RESID 56 (G): CA 44.300 44.300 44.210 0.090 RESID 57 (R): N 123.800 123.800 126.961 -3.161 RESID 57 (R): HA 4.660 4.660 4.358 0.302 RESID 57 (R): C 172.900 172.900 174.547 -1.647 RESID 57 (R): CA 55.300 55.300 55.651 -0.351 RESID 57 (R): CB 32.500 32.500 31.535 0.965 RESID 58 (N): N 127.200 127.200 124.481 2.719 RESID 58 (N): HA 5.060 5.060 5.003 0.057 RESID 58 (N): C 173.100 173.100 172.995 0.105 RESID 58 (N): CA 51.900 51.900 52.603 -0.703 RESID 58 (N): CB 38.800 38.800 42.331 -3.531 RESID 59 (V): N 121.400 121.400 125.238 -3.838 RESID 59 (V): HA 4.680 4.680 4.538 0.142 RESID 59 (V): C 175.100 175.100 173.630 1.470 RESID 59 (V): CA 62.400 62.400 60.527 1.873 RESID 59 (V): CB 35.800 35.800 35.095 0.705 RESID 60 (T): N 118.000 118.000 119.819 -1.819 RESID 60 (T): HA 5.000 5.000 4.995 0.005 RESID 60 (T): CA 58.900 58.900 58.511 0.389 RESID 60 (T): CB 70.200 70.200 69.681 0.519 RESID 61 (P): HA 4.280 4.280 4.408 -0.128 RESID 61 (P): C 177.700 177.700 177.130 0.570 RESID 61 (P): CA 65.500 65.500 64.417 1.083 RESID 61 (P): CB 31.800 31.800 31.711 0.089 RESID 62 (E): N 111.700 111.700 117.218 -5.518 RESID 62 (E): HA 4.280 4.280 4.344 -0.064 RESID 62 (E): C 176.500 176.500 176.459 0.041 RESID 62 (E): CA 57.600 57.600 56.928 0.672 RESID 62 (E): CB 31.000 31.000 30.241 0.759 RESID 63 (R): N 118.000 118.000 119.486 -1.486 RESID 63 (R): HA 4.690 4.690 4.685 0.005 RESID 63 (R): C 174.000 174.000 174.325 -0.325 RESID 63 (R): CA 56.700 56.700 55.901 0.799 RESID 63 (R): CB 33.700 33.700 33.326 0.374 RESID 64 (T): N 120.700 120.700 123.145 -2.445 RESID 64 (T): HA 5.780 5.780 4.784 0.996 RESID 64 (T): C 174.000 174.000 173.358 0.642 RESID 64 (T): CA 61.600 61.600 62.520 -0.920 RESID 64 (T): CB 71.700 71.700 69.876 1.823 RESID 65 (W): N 128.000 128.000 128.909 -0.909 RESID 65 (W): HA 5.170 5.170 4.940 0.230 RESID 65 (W): C 172.800 172.800 174.010 -1.210 RESID 65 (W): CA 57.300 57.300 56.824 0.476 RESID 65 (W): CB 32.900 32.900 33.783 -0.883 RESID 66 (E): N 120.800 120.800 124.489 -3.689 RESID 66 (E): HA 5.590 5.590 4.979 0.611 RESID 66 (E): C 177.300 177.300 175.117 2.183 RESID 66 (E): CA 54.200 54.200 54.527 -0.327 RESID 66 (E): CB 32.700 32.700 32.740 -0.040 RESID 67 (T): N 113.700 113.700 114.227 -0.527 RESID 67 (T): HA 4.750 4.750 4.757 -0.007 RESID 67 (T): C 173.300 173.300 174.273 -0.973 RESID 67 (T): CA 59.500 59.500 61.084 -1.584 RESID 67 (T): CB 71.500 71.500 71.018 0.482 RESID 68 (R): N 125.300 125.300 126.786 -1.486 RESID 68 (R): HA 4.860 4.860 4.635 0.225 RESID 68 (R): C 175.700 175.700 175.141 0.559 RESID 68 (R): CA 55.000 55.000 55.093 -0.093 RESID 68 (R): CB 31.700 31.700 29.904 1.796 RESID 69 (S): N 122.000 122.000 120.227 1.773 RESID 69 (S): HA 5.570 5.570 5.270 0.300 RESID 69 (S): C 172.200 172.200 172.546 -0.346 RESID 69 (S): CA 58.000 58.000 56.693 1.307 RESID 69 (S): CB 66.700 66.700 66.493 0.207 RESID 70 (E): N 121.900 121.900 122.348 -0.448 RESID 70 (E): HA 5.200 5.200 4.892 0.308 RESID 70 (E): C 176.000 176.000 175.498 0.502 RESID 70 (E): CA 53.600 53.600 54.776 -1.176 RESID 70 (E): CB 34.700 34.700 33.532 1.168 RESID 71 (V): N 126.600 126.600 127.802 -1.202 RESID 71 (V): HA 4.250 4.250 4.231 0.019 RESID 71 (V): C 177.600 177.600 176.647 0.953 RESID 71 (V): CA 64.800 64.800 64.174 0.626 RESID 71 (V): CB 32.200 32.200 30.942 1.258 RESID 72 (I): N 123.200 123.200 125.244 -2.044 RESID 72 (I): HA 4.730 4.730 4.404 0.326 RESID 72 (I): C 175.200 175.200 175.923 -0.723 RESID 72 (I): CA 62.000 62.000 61.847 0.153 RESID 72 (I): CB 39.600 39.600 38.816 0.784 RESID 73 (V): N 121.700 121.700 120.482 1.218 RESID 73 (V): HA 4.200 4.200 4.362 -0.163 RESID 73 (V): C 172.000 172.000 173.579 -1.579 RESID 73 (V): CA 62.100 62.100 61.749 0.351 RESID 73 (V): CB 34.700 34.700 35.840 -1.141 RESID 74 (A): N 131.100 131.100 131.002 0.098 RESID 74 (A): HA 5.320 5.320 5.157 0.163 RESID 74 (A): C 174.900 174.900 176.256 -1.356 RESID 74 (A): CA 52.700 52.700 51.561 1.139 RESID 74 (A): CB 18.300 18.300 20.484 -2.184 RESID 75 (E): N 126.100 126.100 124.082 2.018 RESID 75 (E): HA 4.970 4.970 4.931 0.039 RESID 75 (E): CA 52.100 52.100 52.894 -0.794 RESID 75 (E): CB 31.300 31.300 31.797 -0.496 RESID 76 (P): HA 2.620 2.620 4.286 -1.666 RESID 76 (P): CA 63.900 63.900 64.075 -0.175 RESID 76 (P): CB 31.900 31.900 31.410 0.489 RESID 77 (N): HA 3.760 3.760 4.239 -0.479 RESID 77 (N): C 172.700 172.700 174.540 -1.840 RESID 77 (N): CA 55.100 55.100 54.704 0.396 RESID 77 (N): CB 36.900 36.900 36.995 -0.095 RESID 78 (R): N 115.300 115.300 116.345 -1.045 RESID 78 (R): HA 4.900 4.900 4.651 0.249 RESID 78 (R): C 176.000 176.000 174.508 1.492 RESID 78 (R): CA 58.300 58.300 56.713 1.587 RESID 78 (R): CB 34.000 34.000 33.883 0.117 RESID 79 (C): N 117.700 117.700 116.315 1.385 RESID 79 (C): HA 5.670 5.670 5.198 0.472 RESID 79 (C): C 172.200 172.200 172.386 -0.186 RESID 79 (C): CA 58.200 58.200 58.547 -0.347 RESID 79 (C): CB 29.500 29.500 30.676 -1.176 RESID 80 (F): N 129.500 129.500 127.683 1.817 RESID 80 (F): HA 5.520 5.520 5.489 0.031 RESID 80 (F): C 173.400 173.400 174.100 -0.700 RESID 80 (F): CA 57.900 57.900 56.344 1.556 RESID 80 (F): CB 43.800 43.800 42.719 1.081 RESID 81 (G): N 114.500 114.500 114.708 -0.208 RESID 81 (G): C 171.900 171.900 171.792 0.108 RESID 81 (G): CA 46.600 46.600 44.478 2.122 RESID 82 (W): N 121.700 121.700 121.335 0.365 RESID 82 (W): HA 5.790 5.790 5.714 0.076 RESID 82 (W): C 171.500 171.500 173.716 -2.216 RESID 82 (W): CA 57.400 57.400 54.547 2.853 RESID 82 (W): CB 33.900 33.900 32.672 1.228 RESID 83 (S): N 113.600 113.600 114.705 -1.105 RESID 83 (S): HA 5.680 5.680 5.481 0.199 RESID 83 (S): C 174.500 174.500 174.778 -0.278 RESID 83 (S): CA 54.800 54.800 56.953 -2.153 RESID 83 (S): CB 66.700 66.700 65.080 1.620 RESID 84 (V): N 125.400 125.400 125.838 -0.438 RESID 84 (V): HA 4.850 4.850 4.098 0.752 RESID 84 (V): C 176.500 176.500 176.409 0.091 RESID 84 (V): CA 61.400 61.400 63.196 -1.796 RESID 84 (V): CB 34.600 34.600 32.737 1.863 RESID 85 (T): N 120.300 120.300 120.676 -0.376 RESID 85 (T): HA 3.720 3.720 3.909 -0.189 RESID 85 (T): C 173.500 173.500 174.135 -0.635 RESID 85 (T): CA 62.900 62.900 64.397 -1.497 RESID 85 (T): CB 66.600 66.600 66.839 -0.239 RESID 86 (D): N 119.000 119.000 120.827 -1.827 RESID 86 (D): HA 4.220 4.220 4.166 0.054 RESID 86 (D): C 177.100 177.100 176.406 0.694 RESID 86 (D): CA 54.700 54.700 57.735 -3.035 RESID 86 (D): CB 39.700 39.700 39.985 -0.285 RESID 87 (G): N 103.400 103.400 105.803 -2.403 RESID 87 (G): C 175.000 175.000 174.262 0.738 RESID 87 (G): CA 45.600 45.600 45.264 0.336 RESID 88 (N): N 122.300 122.300 120.696 1.604 RESID 88 (N): HA 4.110 4.110 4.811 -0.701 RESID 88 (N): C 174.500 174.500 174.821 -0.321 RESID 88 (N): CA 55.600 55.600 54.059 1.541 RESID 88 (N): CB 38.200 38.200 40.145 -1.944 RESID 89 (V): N 115.700 115.700 120.327 -4.627 RESID 89 (V): HA 4.830 4.830 4.332 0.498 RESID 89 (V): C 174.700 174.700 174.121 0.579 RESID 89 (V): CA 59.600 59.600 60.498 -0.898 RESID 89 (V): CB 37.000 37.000 32.748 4.252 RESID 90 (K): N 123.600 123.600 126.240 -2.640 RESID 90 (K): HA 5.010 5.010 4.824 0.185 RESID 90 (K): C 174.100 174.100 175.509 -1.409 RESID 90 (K): CA 54.900 54.900 55.161 -0.261 RESID 90 (K): CB 36.300 36.300 34.272 2.028 RESID 91 (W): N 124.600 124.600 124.733 -0.133 RESID 91 (W): HA 5.100 5.100 4.972 0.128 RESID 91 (W): C 174.600 174.600 174.653 -0.053 RESID 91 (W): CA 54.900 54.900 55.795 -0.895 RESID 91 (W): CB 30.800 30.800 30.771 0.029 RESID 92 (I): N 118.000 118.000 123.309 -5.309 RESID 92 (I): HA 4.560 4.560 4.375 0.185 RESID 92 (I): C 176.300 176.300 174.508 1.792 RESID 92 (I): CA 60.800 60.800 58.927 1.873 RESID 92 (I): CB 42.100 42.100 37.994 4.106 RESID 93 (Y): N 127.700 127.700 128.658 -0.958 RESID 93 (Y): HA 5.850 5.850 4.941 0.909 RESID 93 (Y): C 175.300 175.300 175.434 -0.134 RESID 93 (Y): CA 57.100 57.100 56.992 0.108 RESID 93 (Y): CB 40.800 40.800 38.125 2.675 RESID 94 (S): N 117.900 117.900 120.406 -2.506 RESID 94 (S): HA 5.510 5.510 4.867 0.643 RESID 94 (S): C 172.700 172.700 173.525 -0.825 RESID 94 (S): CA 57.300 57.300 58.642 -1.341 RESID 94 (S): CB 65.600 65.600 64.307 1.293 RESID 95 (M): N 119.600 119.600 125.637 -6.037 RESID 95 (M): HA 5.840 5.840 5.144 0.696 RESID 95 (M): C 173.800 173.800 174.772 -0.972 RESID 95 (M): CA 54.200 54.200 54.782 -0.582 RESID 95 (M): CB 37.400 37.400 36.216 1.184 RESID 96 (E): N 119.100 119.100 122.796 -3.696 RESID 96 (E): HA 4.970 4.970 4.944 0.026 RESID 96 (E): CA 52.900 52.900 52.697 0.203 RESID 96 (E): CB 33.000 33.000 30.477 2.523 RESID 97 (P): HA 4.820 4.820 4.444 0.376 RESID 97 (P): C 176.300 176.300 176.164 0.136 RESID 97 (P): CA 63.100 63.100 62.950 0.150 RESID 97 (P): CB 32.700 32.700 31.348 1.352 RESID 98 (L): N 122.900 122.900 126.678 -3.778 RESID 98 (L): HA 4.530 4.530 4.566 -0.035 RESID 98 (L): C 176.200 176.200 177.378 -1.178 RESID 98 (L): CA 54.200 54.200 52.992 1.208 RESID 98 (L): CB 44.100 44.100 43.306 0.793 RESID 99 (E): N 124.700 124.700 118.739 5.961 RESID 99 (E): HA 3.860 3.860 4.176 -0.316 RESID 99 (E): C 176.900 176.900 177.436 -0.536 RESID 99 (E): CA 59.500 59.500 58.148 1.353 RESID 99 (E): CB 28.000 28.000 29.880 -1.880 RESID 100 (E): N 118.200 118.200 118.655 -0.455 RESID 100 (E): HA 4.430 4.430 4.307 0.123 RESID 100 (E): C 176.200 176.200 177.169 -0.969 RESID 100 (E): CA 56.400 56.400 56.944 -0.543 RESID 100 (E): CB 29.900 29.900 30.420 -0.520 RESID 101 (G): N 110.100 110.100 106.865 3.235 RESID 101 (G): C 174.100 174.100 173.020 1.080 RESID 101 (G): CA 45.000 45.000 45.145 -0.145 RESID 102 (T): N 120.200 120.200 117.381 2.819 RESID 102 (T): HA 4.850 4.850 5.127 -0.277 RESID 102 (T): C 172.700 172.700 173.384 -0.684 RESID 102 (T): CA 63.700 63.700 62.366 1.334 RESID 102 (T): CB 73.600 73.600 72.539 1.061 RESID 103 (V): N 125.600 125.600 127.859 -2.259 RESID 103 (V): HA 4.910 4.910 4.495 0.415 RESID 103 (V): C 175.000 175.000 175.418 -0.418 RESID 103 (V): CA 61.300 61.300 62.277 -0.977 RESID 103 (V): CB 32.700 32.700 31.596 1.103 RESID 104 (L): N 133.900 133.900 130.979 2.921 RESID 104 (L): HA 5.140 5.140 4.864 0.276 RESID 104 (L): C 173.800 173.800 175.448 -1.648 RESID 104 (L): CA 53.300 53.300 54.564 -1.264 RESID 104 (L): CB 46.100 46.100 43.365 2.735 RESID 105 (T): N 124.400 124.400 123.896 0.504 RESID 105 (T): HA 5.210 5.210 4.905 0.304 RESID 105 (T): C 173.500 173.500 172.768 0.732 RESID 105 (T): CA 61.500 61.500 61.609 -0.109 RESID 105 (T): CB 71.100 71.100 70.374 0.726 RESID 106 (E): N 126.900 126.900 127.878 -0.978 RESID 106 (E): HA 5.360 5.360 4.924 0.436 RESID 106 (E): C 173.400 173.400 175.074 -1.674 RESID 106 (E): CA 54.400 54.400 54.092 0.308 RESID 106 (E): CB 32.000 32.000 32.008 -0.008 RESID 107 (S): N 120.800 120.800 121.991 -1.191 RESID 107 (S): HA 5.470 5.470 5.017 0.453 RESID 107 (S): C 171.600 171.600 173.238 -1.638 RESID 107 (S): CA 56.000 56.000 57.356 -1.356 RESID 107 (S): CB 66.700 66.700 64.114 2.586 RESID 108 (W): N 124.600 124.600 129.499 -4.899 RESID 108 (W): HA 4.680 4.680 4.849 -0.169 RESID 108 (W): C 175.000 175.000 174.585 0.415 RESID 108 (W): CA 55.900 55.900 56.316 -0.416 RESID 108 (W): CB 33.600 33.600 31.188 2.412 RESID 109 (E): N 127.200 127.200 126.335 0.865 RESID 109 (E): HA 4.500 4.500 4.306 0.194 RESID 109 (E): C 172.300 172.300 173.974 -1.674 RESID 109 (E): CA 54.100 54.100 54.474 -0.374 RESID 109 (E): CB 32.900 32.900 33.708 -0.808 RESID 110 (F): N 129.400 129.400 124.333 5.067 RESID 110 (F): HA 4.690 4.690 4.794 -0.104 RESID 110 (F): C 177.100 177.100 174.354 2.746 RESID 110 (F): CA 54.000 54.000 55.768 -1.768 RESID 110 (F): CB 38.500 38.500 42.158 -3.658 RESID 111 (T): N 117.800 117.800 118.928 -1.128 RESID 111 (T): HA 4.510 4.510 4.495 0.015 RESID 111 (T): CA 61.800 61.800 59.325 2.475 RESID 111 (T): CB 66.100 66.100 68.664 -2.564 RESID 113 (K): HA 3.990 3.990 4.054 -0.064 RESID 113 (K): C 179.200 179.200 178.761 0.439 RESID 114 (G): N 110.100 110.100 106.646 3.454 RESID 114 (G): CA 47.100 47.100 46.644 0.456 RESID 115 (Q): N 121.100 121.100 121.711 -0.611 RESID 115 (Q): HA 4.010 4.010 4.495 -0.485 RESID 115 (Q): C 178.000 178.000 178.203 -0.203 RESID 115 (Q): CA 59.900 59.900 58.769 1.131 RESID 115 (Q): CB 29.400 29.400 28.699 0.701 RESID 116 (R): HA 4.140 4.140 4.142 -0.002 RESID 116 (R): C 177.900 177.900 178.179 -0.279 RESID 116 (R): CA 59.500 59.500 59.139 0.361 RESID 116 (R): CB 30.000 30.000 30.111 -0.111 RESID 117 (F): N 120.800 120.800 120.623 0.177 RESID 117 (F): HA 4.470 4.470 4.087 0.383 RESID 117 (F): C 178.100 178.100 177.044 1.056 RESID 117 (F): CA 61.200 61.200 61.368 -0.168 RESID 117 (F): CB 39.000 39.000 38.473 0.527 RESID 118 (F): N 119.600 119.600 115.673 3.927 RESID 118 (F): HA 4.230 4.230 4.083 0.147 RESID 118 (F): C 178.500 178.500 178.120 0.380 RESID 118 (F): CA 62.300 62.300 62.670 -0.370 RESID 118 (F): CB 39.200 39.200 38.180 1.020 RESID 119 (H): N 120.900 120.900 118.584 2.316 RESID 119 (H): HA 4.620 4.620 4.367 0.253 RESID 119 (H): C 178.500 178.500 176.737 1.763 RESID 119 (H): CA 59.900 59.900 59.763 0.137 RESID 119 (H): CB 29.700 29.700 30.001 -0.301 RESID 120 (D): N 120.400 120.400 117.708 2.692 RESID 120 (D): HA 4.330 4.330 4.506 -0.176 RESID 120 (D): C 177.500 177.500 177.615 -0.115 RESID 120 (D): CA 57.200 57.200 55.967 1.233 RESID 120 (D): CB 40.500 40.500 41.436 -0.936 RESID 121 (K): N 118.100 118.100 118.784 -0.684 RESID 121 (K): HA 3.810 3.810 4.047 -0.237 RESID 121 (K): C 178.200 178.200 177.784 0.416 RESID 121 (K): CA 58.100 58.100 57.801 0.299 RESID 121 (K): CB 33.200 33.200 32.451 0.749 RESID 122 (F): N 112.800 112.800 116.459 -3.659 RESID 122 (F): HA 4.680 4.680 4.405 0.275 RESID 122 (F): C 177.600 177.600 177.569 0.031 RESID 122 (F): CA 58.100 58.100 59.945 -1.845 RESID 122 (F): CB 40.000 40.000 39.937 0.063 RESID 123 (G): N 112.200 112.200 106.811 5.389 RESID 123 (G): CA 47.300 47.300 46.425 0.875 RESID 124 (D): HA 4.580 4.580 4.426 0.154 RESID 124 (D): C 177.700 177.700 178.312 -0.612 RESID 124 (D): CA 56.800 56.800 56.642 0.158 RESID 124 (D): CB 40.100 40.100 40.868 -0.768 RESID 125 (K): N 118.400 118.400 118.760 -0.360 RESID 125 (K): HA 4.670 4.670 4.124 0.546 RESID 125 (K): C 177.100 177.100 177.820 -0.720 RESID 125 (K): CA 56.000 56.000 58.247 -2.247 RESID 125 (K): CB 32.300 32.300 32.024 0.276 RESID 126 (S): N 116.600 116.600 114.896 1.704 RESID 126 (S): HA 3.830 3.830 4.464 -0.634 RESID 126 (S): C 175.700 175.700 176.292 -0.592 RESID 126 (S): CA 62.700 62.700 60.634 2.066 RESID 126 (S): CB 63.000 63.000 62.145 0.855 RESID 127 (I): N 122.300 122.300 121.007 1.293 RESID 127 (I): HA 3.810 3.810 3.686 0.124 RESID 127 (I): C 178.500 178.500 177.740 0.760 RESID 127 (I): CA 65.000 65.000 64.799 0.201 RESID 127 (I): CB 36.800 36.800 37.525 -0.725 RESID 128 (E): N 120.500 120.500 119.699 0.801 RESID 128 (E): HA 4.100 4.100 4.188 -0.088 RESID 128 (E): C 179.400 179.400 179.400 0.000 RESID 128 (E): CA 59.300 59.300 58.992 0.308 RESID 128 (E): CB 29.700 29.700 28.774 0.926 RESID 129 (E): N 118.800 118.800 118.820 -0.020 RESID 129 (E): HA 3.910 3.910 3.819 0.091 RESID 129 (E): C 179.900 179.900 179.122 0.778 RESID 129 (E): CA 59.000 59.000 59.224 -0.224 RESID 129 (E): CB 29.200 29.200 28.762 0.439 RESID 130 (I): N 122.700 122.700 116.852 5.848 RESID 130 (I): HA 3.480 3.480 3.747 -0.267 RESID 130 (I): C 177.600 177.600 177.915 -0.315 RESID 130 (I): CA 66.400 66.400 64.545 1.855 RESID 130 (I): CB 38.300 38.300 37.453 0.848 RESID 131 (E): N 120.100 120.100 121.892 -1.792 RESID 131 (E): HA 4.390 4.390 3.951 0.439 RESID 131 (E): C 178.800 178.800 178.843 -0.043 RESID 131 (E): CA 58.600 58.600 59.641 -1.041 RESID 131 (E): CB 28.900 28.900 29.377 -0.477 RESID 132 (K): N 118.300 118.300 118.503 -0.203 RESID 132 (K): HA 3.960 3.960 3.978 -0.018 RESID 132 (K): C 180.400 180.400 179.406 0.994 RESID 132 (K): CA 60.300 60.300 58.908 1.392 RESID 132 (K): CB 32.700 32.700 31.909 0.791 RESID 133 (R): N 118.400 118.400 118.689 -0.289 RESID 133 (R): HA 4.060 4.060 4.084 -0.024 RESID 133 (R): C 178.600 178.600 178.276 0.324 RESID 133 (R): CA 58.000 58.000 58.805 -0.805 RESID 133 (R): CB 29.400 29.400 30.199 -0.799 RESID 134 (R): N 122.500 122.500 121.565 0.935 RESID 134 (R): HA 3.610 3.610 4.147 -0.537 RESID 134 (R): C 177.600 177.600 178.461 -0.861 RESID 134 (R): CA 59.400 59.400 59.331 0.069 RESID 134 (R): CB 31.000 31.000 30.060 0.940 RESID 135 (L): N 118.200 118.200 118.682 -0.482 RESID 135 (L): HA 3.810 3.810 3.903 -0.093 RESID 135 (L): C 179.700 179.700 178.439 1.261 RESID 135 (L): CA 57.700 57.700 57.272 0.428 RESID 135 (L): CB 41.400 41.400 41.673 -0.273 RESID 136 (A): N 120.400 120.400 120.935 -0.535 RESID 136 (A): HA 4.030 4.030 3.881 0.149 RESID 136 (A): C 180.500 180.500 179.304 1.196 RESID 136 (A): CA 54.700 54.700 54.786 -0.086 RESID 136 (A): CB 18.100 18.100 17.703 0.397 RESID 137 (A): N 123.200 123.200 121.699 1.501 RESID 137 (A): HA 3.900 3.900 3.655 0.245 RESID 137 (A): C 178.700 178.700 179.167 -0.467 RESID 137 (A): CA 55.300 55.300 54.402 0.898 RESID 137 (A): CB 15.800 15.800 17.702 -1.902 RESID 138 (I): N 115.400 115.400 116.082 -0.682 RESID 138 (I): HA 2.830 2.830 3.434 -0.604 RESID 138 (I): C 177.800 177.800 177.087 0.713 RESID 138 (I): CA 64.200 64.200 64.040 0.160 RESID 138 (I): CB 37.400 37.400 37.576 -0.176 RESID 139 (T): N 109.500 109.500 114.320 -4.820 RESID 139 (T): HA 4.150 4.150 4.107 0.043 RESID 139 (T): C 177.300 177.300 176.095 1.205 RESID 139 (T): CA 64.000 64.000 65.980 -1.980 RESID 139 (T): CB 69.600 69.600 69.163 0.437 RESID 140 (G): N 110.800 110.800 109.925 0.875 RESID 140 (G): C 176.700 176.700 175.769 0.931 RESID 140 (G): CA 46.800 46.800 46.734 0.066 RESID 141 (I): N 122.700 122.700 121.589 1.111 RESID 141 (I): HA 4.160 4.160 3.894 0.266 RESID 141 (I): CA 68.300 68.300 67.209 1.091 RESID 141 (I): CB 36.300 36.300 35.693 0.607 RESID 142 (P): HA 4.350 4.350 4.506 -0.156 RESID 142 (P): C 179.300 179.300 179.388 -0.088 RESID 142 (P): CA 66.700 66.700 65.580 1.120 RESID 142 (P): CB 31.200 31.200 31.077 0.123 RESID 143 (E): N 113.900 113.900 118.540 -4.640 RESID 143 (E): HA 4.170 4.170 4.110 0.060 RESID 143 (E): C 179.600 179.600 179.324 0.276 RESID 143 (E): CA 59.300 59.300 59.190 0.110 RESID 143 (E): CB 30.000 30.000 28.808 1.192 RESID 144 (T): N 119.900 119.900 117.601 2.299 RESID 144 (T): HA 4.290 4.290 4.105 0.185 RESID 144 (T): C 175.800 175.800 176.875 -1.075 RESID 144 (T): CA 67.000 67.000 66.331 0.669 RESID 144 (T): CB 69.500 69.500 68.660 0.840 RESID 145 (L): N 120.300 120.300 121.910 -1.610 RESID 145 (L): HA 3.910 3.910 4.071 -0.161 RESID 145 (L): C 178.700 178.700 178.884 -0.184 RESID 145 (L): CA 58.600 58.600 57.993 0.607 RESID 145 (L): CB 40.500 40.500 40.770 -0.271 RESID 146 (V): N 117.600 117.600 117.806 -0.206 RESID 146 (V): HA 3.680 3.680 3.680 -0.000 RESID 146 (V): C 177.700 177.700 178.277 -0.577 RESID 146 (V): CA 66.100 66.100 66.062 0.038 RESID 146 (V): CB 32.000 32.000 31.414 0.586 RESID 147 (A): N 123.600 123.600 123.323 0.277 RESID 147 (A): HA 4.230 4.230 4.047 0.183 RESID 147 (A): C 180.400 180.400 179.549 0.851 RESID 147 (A): CA 55.600 55.600 55.404 0.196 RESID 147 (A): CB 18.800 18.800 18.066 0.734 RESID 148 (I): N 119.600 119.600 118.946 0.654 RESID 148 (I): HA 3.310 3.310 3.646 -0.336 RESID 148 (I): C 177.100 177.100 178.186 -1.086 RESID 148 (I): CA 66.300 66.300 65.259 1.041 RESID 148 (I): CB 38.200 38.200 37.774 0.426 RESID 149 (Q): N 119.200 119.200 119.444 -0.244 RESID 149 (Q): HA 3.670 3.670 4.002 -0.332 RESID 149 (Q): C 178.000 178.000 178.208 -0.208 RESID 149 (Q): CA 60.100 60.100 59.236 0.864 RESID 149 (Q): CB 29.600 29.600 28.788 0.812 RESID 150 (R): N 120.500 120.500 120.313 0.187 RESID 150 (R): HA 4.050 4.050 4.336 -0.286 RESID 150 (R): C 179.000 179.000 178.879 0.121 RESID 150 (R): CA 59.300 59.300 58.322 0.978 RESID 150 (R): CB 30.000 30.000 29.628 0.372 RESID 151 (I): N 119.100 119.100 120.158 -1.058 RESID 151 (I): HA 3.650 3.650 3.822 -0.172 RESID 151 (I): C 178.500 178.500 177.464 1.036 RESID 151 (I): CA 65.300 65.300 63.702 1.598 RESID 151 (I): CB 39.000 39.000 37.883 1.117 RESID 152 (L): N 117.100 117.100 119.740 -2.640 RESID 152 (L): HA 4.080 4.080 3.842 0.238 RESID 152 (L): C 178.700 178.700 178.841 -0.141 RESID 152 (L): CA 57.000 57.000 58.053 -1.053 RESID 152 (L): CB 42.900 42.900 41.526 1.374 RESID 153 (E): N 117.800 117.800 119.919 -2.119 RESID 153 (E): HA 4.170 4.170 3.900 0.270 RESID 153 (E): C 178.300 178.300 179.108 -0.808 RESID 153 (E): CA 58.700 58.700 59.761 -1.061 RESID 153 (E): CB 29.300 29.300 29.613 -0.313 RESID 154 (V): N 119.500 119.500 118.701 0.799 RESID 154 (V): HA 4.000 4.000 3.596 0.404 RESID 154 (V): C 177.500 177.500 177.867 -0.367 RESID 154 (V): CA 64.700 64.700 67.063 -2.363 RESID 154 (V): CB 32.200 32.200 31.527 0.673 RESID 155 (E): N 121.300 121.300 119.330 1.970 RESID 155 (E): HA 4.180 4.180 3.452 0.728 RESID 155 (E): C 177.600 177.600 177.523 0.077 RESID 155 (E): CA 58.000 58.000 58.254 -0.254 RESID 155 (E): CB 29.700 29.700 29.681 0.019 RESID 156 (L): N 120.800 120.800 117.698 3.102 RESID 156 (L): HA 4.230 4.230 4.026 0.204 RESID 156 (L): C 178.000 178.000 179.121 -1.121 RESID 156 (L): CA 56.200 56.200 57.454 -1.254 RESID 156 (L): CB 42.300 42.300 42.213 0.087 RESID 157 (E): N 119.700 119.700 116.149 3.551 RESID 157 (E): HA 4.130 4.130 4.262 -0.132 RESID 157 (E): C 177.000 177.000 176.193 0.807 RESID 157 (E): CA 57.400 57.400 57.137 0.263 RESID 157 (E): CB 29.800 29.800 31.192 -1.392 RESID 158 (H): N 117.700 117.700 114.005 3.695 RESID 158 (H): HA 4.630 4.630 4.225 0.405 RESID 158 (H): C 173.900 173.900 174.657 -0.757 RESID 158 (H): CA 56.000 56.000 56.172 -0.172 RESID 158 (H): CB 30.000 30.000 29.593 0.407 RESID 159 (H): N 125.200 125.200 122.043 3.157 RESID 159 (H): HA 4.440 4.440 4.492 -0.052 RESID 159 (H): CA 57.300 57.300 55.875 1.425 RESID 159 (H): CB 28.800 28.800 29.174 -0.374 N HA C CA CB H RESID 3 (K): ----- 0.007 1.412 0.463 0.685 ----- RESID 4 (S): 3.555 -0.317 0.143 0.438 -0.656 ----- RESID 5 (L): -1.003 0.224 0.956 -0.308 1.191 ----- RESID 6 (T): -2.519 0.686 1.271 -0.948 1.855 ----- RESID 7 (F): -1.338 -0.183 -1.782 2.504 -0.454 ----- RESID 8 (E): 3.662 0.186 -2.658 -0.238 0.178 ----- RESID 9 (D): -1.982 -0.112 -0.351 -0.943 1.125 ----- RESID 10 (S): -2.578 0.394 -0.543 0.528 1.478 ----- RESID 11 (I): 2.086 0.174 -1.851 -0.345 1.579 ----- RESID 12 (N): -0.805 0.373 0.049 -0.345 0.365 ----- RESID 13 (I): -1.929 0.159 -0.130 -0.184 1.741 ----- RESID 14 (A): 6.026 0.049 -1.251 -0.109 -1.249 ----- RESID 15 (A): -0.470 -0.005 ----- 0.430 1.110 ----- RESID 16 (P): ----- 0.147 1.642 -0.635 0.297 ----- RESID 17 (I): 2.869 0.266 -1.182 1.144 0.522 ----- RESID 18 (N): -0.416 0.392 1.316 -0.968 -0.999 ----- RESID 19 (Q): 1.113 0.093 -0.049 -0.475 -0.638 ----- RESID 20 (V): 0.022 -0.187 -0.528 -0.456 -0.923 ----- RESID 21 (Y): -1.875 -0.547 0.670 1.577 0.040 ----- RESID 22 (A): -0.697 -0.182 -0.117 0.246 -0.181 ----- RESID 23 (L): -0.233 -0.040 -1.157 2.452 1.049 ----- RESID 24 (V): 10.853 -0.445 -0.600 -0.446 -1.670 ----- RESID 25 (S): -1.429 -1.985 ----- 0.144 -1.273 ----- RESID 26 (D): ----- 0.358 -0.895 -2.509 -3.234 ----- RESID 27 (I): 8.248 -0.660 3.313 0.466 0.067 ----- RESID 28 (T): 0.037 0.538 2.112 1.671 0.910 ----- RESID 29 (R): -4.492 0.411 ----- -0.815 1.109 ----- RESID 30 (T): ----- 1.401 1.250 4.082 -1.028 ----- RESID 31 (G): -7.224 ----- 1.547 1.650 ----- ----- RESID 32 (E): -3.609 -0.435 0.488 2.515 -0.476 ----- RESID 33 (W): -7.823 0.269 -1.373 -1.175 0.168 ----- RESID 34 (S): 3.695 0.132 ----- -2.482 -0.960 ----- RESID 35 (P): ----- -0.286 0.572 2.320 -1.430 ----- RESID 36 (V): -3.623 0.072 -1.798 0.154 0.126 ----- RESID 37 (C): 2.827 -0.043 -1.770 -0.803 1.013 ----- RESID 38 (E): 1.619 0.019 0.050 -0.748 1.405 ----- RESID 39 (K): 1.092 0.032 -0.340 0.018 1.145 ----- RESID 40 (C): 4.126 0.072 -0.791 1.137 1.368 ----- RESID 41 (W): -2.703 -0.187 -1.041 -0.498 0.848 ----- RESID 42 (W): -0.084 -0.169 2.107 0.232 -0.759 ----- RESID 43 (D): -0.125 0.092 -0.920 1.003 -1.238 ----- RESID 44 (E): -0.022 0.049 -0.914 -1.405 0.698 ----- RESID 45 (D): -0.413 0.036 -2.120 -0.663 -0.605 ----- RESID 46 (E): -0.004 0.011 -1.812 0.118 -0.193 ----- RESID 47 (G): -2.602 ----- ----- -1.232 ----- ----- RESID 48 (P): ----- -0.210 -2.640 0.185 -2.232 ----- RESID 49 (V): 3.953 -0.056 0.065 1.316 1.680 ----- RESID 50 (V): 1.686 -1.004 0.077 2.707 -0.688 ----- RESID 51 (G): -0.655 ----- 0.064 -0.423 ----- ----- RESID 52 (A): -2.250 -0.050 0.441 1.314 4.476 ----- RESID 53 (H): -10.038 1.122 -0.029 -0.756 1.549 ----- RESID 54 (F): -7.258 0.190 -0.285 -0.059 -0.267 ----- RESID 55 (T): 1.929 0.074 -1.413 -0.349 -1.476 ----- RESID 56 (G): -1.690 ----- -1.431 0.090 ----- ----- RESID 57 (R): -3.161 0.302 -1.647 -0.351 0.965 ----- RESID 58 (N): 2.719 0.057 0.105 -0.703 -3.531 ----- RESID 59 (V): -3.838 0.142 1.470 1.873 0.705 ----- RESID 60 (T): -1.819 0.005 ----- 0.389 0.519 ----- RESID 61 (P): ----- -0.128 0.570 1.083 0.089 ----- RESID 62 (E): -5.518 -0.064 0.041 0.672 0.759 ----- RESID 63 (R): -1.486 0.005 -0.325 0.799 0.374 ----- RESID 64 (T): -2.445 0.996 0.642 -0.920 1.823 ----- RESID 65 (W): -0.909 0.230 -1.210 0.476 -0.883 ----- RESID 66 (E): -3.689 0.611 2.183 -0.327 -0.040 ----- RESID 67 (T): -0.527 -0.007 -0.973 -1.584 0.482 ----- RESID 68 (R): -1.486 0.225 0.559 -0.093 1.796 ----- RESID 69 (S): 1.773 0.300 -0.346 1.307 0.207 ----- RESID 70 (E): -0.448 0.308 0.502 -1.176 1.168 ----- RESID 71 (V): -1.202 0.019 0.953 0.626 1.258 ----- RESID 72 (I): -2.044 0.326 -0.723 0.153 0.784 ----- RESID 73 (V): 1.218 -0.163 -1.579 0.351 -1.141 ----- RESID 74 (A): 0.098 0.163 -1.356 1.139 -2.184 ----- RESID 75 (E): 2.018 0.039 ----- -0.794 -0.496 ----- RESID 76 (P): ----- -1.666 ----- -0.175 0.489 ----- RESID 77 (N): ----- -0.479 -1.840 0.396 -0.095 ----- RESID 78 (R): -1.045 0.249 1.492 1.587 0.117 ----- RESID 79 (C): 1.385 0.472 -0.186 -0.347 -1.176 ----- RESID 80 (F): 1.817 0.031 -0.700 1.556 1.081 ----- RESID 81 (G): -0.208 ----- 0.108 2.122 ----- ----- RESID 82 (W): 0.365 0.076 -2.216 2.853 1.228 ----- RESID 83 (S): -1.105 0.199 -0.278 -2.153 1.620 ----- RESID 84 (V): -0.438 0.752 0.091 -1.796 1.863 ----- RESID 85 (T): -0.376 -0.189 -0.635 -1.497 -0.239 ----- RESID 86 (D): -1.827 0.054 0.694 -3.035 -0.285 ----- RESID 87 (G): -2.403 ----- 0.738 0.336 ----- ----- RESID 88 (N): 1.604 -0.701 -0.321 1.541 -1.944 ----- RESID 89 (V): -4.627 0.498 0.579 -0.898 4.252 ----- RESID 90 (K): -2.640 0.185 -1.409 -0.261 2.028 ----- RESID 91 (W): -0.133 0.128 -0.053 -0.895 0.029 ----- RESID 92 (I): -5.309 0.185 1.792 1.873 4.106 ----- RESID 93 (Y): -0.958 0.909 -0.134 0.108 2.675 ----- RESID 94 (S): -2.506 0.643 -0.825 -1.341 1.293 ----- RESID 95 (M): -6.037 0.696 -0.972 -0.582 1.184 ----- RESID 96 (E): -3.696 0.026 ----- 0.203 2.523 ----- RESID 97 (P): ----- 0.376 0.136 0.150 1.352 ----- RESID 98 (L): -3.778 -0.035 -1.178 1.208 0.793 ----- RESID 99 (E): 5.961 -0.316 -0.536 1.353 -1.880 ----- RESID 100 (E): -0.455 0.123 -0.969 -0.543 -0.520 ----- RESID 101 (G): 3.235 ----- 1.080 -0.145 ----- ----- RESID 102 (T): 2.819 -0.277 -0.684 1.334 1.061 ----- RESID 103 (V): -2.259 0.415 -0.418 -0.977 1.103 ----- RESID 104 (L): 2.921 0.276 -1.648 -1.264 2.735 ----- RESID 105 (T): 0.504 0.304 0.732 -0.109 0.726 ----- RESID 106 (E): -0.978 0.436 -1.674 0.308 -0.008 ----- RESID 107 (S): -1.191 0.453 -1.638 -1.356 2.586 ----- RESID 108 (W): -4.899 -0.169 0.415 -0.416 2.412 ----- RESID 109 (E): 0.865 0.194 -1.674 -0.374 -0.808 ----- RESID 110 (F): 5.067 -0.104 2.746 -1.768 -3.658 ----- RESID 111 (T): -1.128 0.015 ----- 2.475 -2.564 ----- RESID 113 (K): ----- -0.064 0.439 ----- ----- ----- RESID 114 (G): 3.454 ----- ----- 0.456 ----- ----- RESID 115 (Q): -0.611 -0.485 -0.203 1.131 0.701 ----- RESID 116 (R): ----- -0.002 -0.279 0.361 -0.111 ----- RESID 117 (F): 0.177 0.383 1.056 -0.168 0.527 ----- RESID 118 (F): 3.927 0.147 0.380 -0.370 1.020 ----- RESID 119 (H): 2.316 0.253 1.763 0.137 -0.301 ----- RESID 120 (D): 2.692 -0.176 -0.115 1.233 -0.936 ----- RESID 121 (K): -0.684 -0.237 0.416 0.299 0.749 ----- RESID 122 (F): -3.659 0.275 0.031 -1.845 0.063 ----- RESID 123 (G): 5.389 ----- ----- 0.875 ----- ----- RESID 124 (D): ----- 0.154 -0.612 0.158 -0.768 ----- RESID 125 (K): -0.360 0.546 -0.720 -2.247 0.276 ----- RESID 126 (S): 1.704 -0.634 -0.592 2.066 0.855 ----- RESID 127 (I): 1.293 0.124 0.760 0.201 -0.725 ----- RESID 128 (E): 0.801 -0.088 0.000 0.308 0.926 ----- RESID 129 (E): -0.020 0.091 0.778 -0.224 0.439 ----- RESID 130 (I): 5.848 -0.267 -0.315 1.855 0.848 ----- RESID 131 (E): -1.792 0.439 -0.043 -1.041 -0.477 ----- RESID 132 (K): -0.203 -0.018 0.994 1.392 0.791 ----- RESID 133 (R): -0.289 -0.024 0.324 -0.805 -0.799 ----- RESID 134 (R): 0.935 -0.537 -0.861 0.069 0.940 ----- RESID 135 (L): -0.482 -0.093 1.261 0.428 -0.273 ----- RESID 136 (A): -0.535 0.149 1.196 -0.086 0.397 ----- RESID 137 (A): 1.501 0.245 -0.467 0.898 -1.902 ----- RESID 138 (I): -0.682 -0.604 0.713 0.160 -0.176 ----- RESID 139 (T): -4.820 0.043 1.205 -1.980 0.437 ----- RESID 140 (G): 0.875 ----- 0.931 0.066 ----- ----- RESID 141 (I): 1.111 0.266 ----- 1.091 0.607 ----- RESID 142 (P): ----- -0.156 -0.088 1.120 0.123 ----- RESID 143 (E): -4.640 0.060 0.276 0.110 1.192 ----- RESID 144 (T): 2.299 0.185 -1.075 0.669 0.840 ----- RESID 145 (L): -1.610 -0.161 -0.184 0.607 -0.271 ----- RESID 146 (V): -0.206 -0.000 -0.577 0.038 0.586 ----- RESID 147 (A): 0.277 0.183 0.851 0.196 0.734 ----- RESID 148 (I): 0.654 -0.336 -1.086 1.041 0.426 ----- RESID 149 (Q): -0.244 -0.332 -0.208 0.864 0.812 ----- RESID 150 (R): 0.187 -0.286 0.121 0.978 0.372 ----- RESID 151 (I): -1.058 -0.172 1.036 1.598 1.117 ----- RESID 152 (L): -2.640 0.238 -0.141 -1.053 1.374 ----- RESID 153 (E): -2.119 0.270 -0.808 -1.061 -0.313 ----- RESID 154 (V): 0.799 0.404 -0.367 -2.363 0.673 ----- RESID 155 (E): 1.970 0.728 0.077 -0.254 0.019 ----- RESID 156 (L): 3.102 0.204 -1.121 -1.254 0.087 ----- RESID 157 (E): 3.551 -0.132 0.807 0.263 -1.392 ----- RESID 158 (H): 3.695 0.405 -0.757 -0.172 0.407 ----- RESID 159 (H): 3.157 -0.052 ----- 1.425 -0.374 ----- DATA CS_STAT_INFO N RMS: 3.045 ppm Count: 142 Average Difference: 0.209 +/- 3.049 ppm DATA CS_STAT_INFO HA RMS: 0.430 ppm Count: 157 Average Difference: -0.062 +/- 0.427 ppm DATA CS_STAT_INFO C RMS: 1.096 ppm Count: 142 Average Difference: 0.126 +/- 1.093 ppm DATA CS_STAT_INFO CA RMS: 1.197 ppm Count: 156 Average Difference: -0.119 +/- 1.195 ppm DATA CS_STAT_INFO CB RMS: 1.339 ppm Count: 146 Average Difference: -0.300 +/- 1.310 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.400 4.400 4.429 -0.029 RESID 2 (P): CA 62.400 62.400 62.975 -0.575 RESID 2 (P): CB 32.800 32.800 30.422 2.378 RESID 3 (K): HA 4.480 4.480 4.441 0.039 RESID 3 (K): C 176.600 176.600 176.031 0.569 RESID 3 (K): CA 55.900 55.900 55.394 0.506 RESID 3 (K): CB 34.200 34.200 32.527 1.673 RESID 4 (S): N 117.800 117.800 119.418 -1.618 RESID 4 (S): HA 4.220 4.220 4.210 0.010 RESID 4 (S): C 174.100 174.100 174.288 -0.188 RESID 4 (S): CA 59.700 59.700 58.740 0.960 RESID 4 (S): CB 63.700 63.700 63.489 0.211 RESID 5 (L): N 124.700 124.700 127.866 -3.166 RESID 5 (L): HA 4.800 4.800 4.553 0.247 RESID 5 (L): C 175.500 175.500 175.288 0.212 RESID 5 (L): CA 54.000 54.000 53.982 0.018 RESID 5 (L): CB 43.200 43.200 40.129 3.071 RESID 6 (T): N 111.200 111.200 112.253 -1.053 RESID 6 (T): HA 5.620 5.620 5.426 0.194 RESID 6 (T): C 174.500 174.500 173.835 0.665 RESID 6 (T): CA 59.700 59.700 59.723 -0.023 RESID 6 (T): CB 73.000 73.000 71.585 1.415 RESID 7 (F): N 120.700 120.700 125.282 -4.582 RESID 7 (F): HA 4.750 4.750 4.830 -0.080 RESID 7 (F): C 172.100 172.100 173.131 -1.031 RESID 7 (F): CA 59.300 59.300 57.784 1.516 RESID 7 (F): CB 43.500 43.500 42.681 0.819 RESID 8 (E): N 122.100 122.100 121.844 0.256 RESID 8 (E): HA 5.380 5.380 5.068 0.312 RESID 8 (E): C 172.500 172.500 174.057 -1.557 RESID 8 (E): CA 54.500 54.500 54.218 0.282 RESID 8 (E): CB 33.500 33.500 33.419 0.081 RESID 9 (D): N 117.400 117.400 118.312 -0.912 RESID 9 (D): HA 4.820 4.820 4.713 0.107 RESID 9 (D): C 173.500 173.500 173.864 -0.364 RESID 9 (D): CA 53.100 53.100 53.490 -0.390 RESID 9 (D): CB 45.100 45.100 43.426 1.674 RESID 10 (S): N 113.600 113.600 117.107 -3.507 RESID 10 (S): HA 5.990 5.990 5.714 0.276 RESID 10 (S): C 172.600 172.600 173.398 -0.798 RESID 10 (S): CA 57.300 57.300 55.912 1.388 RESID 10 (S): CB 68.100 68.100 66.263 1.837 RESID 11 (I): N 122.700 122.700 120.964 1.736 RESID 11 (I): HA 4.520 4.520 4.364 0.156 RESID 11 (I): C 171.300 171.300 173.765 -2.465 RESID 11 (I): CA 61.000 61.000 60.551 0.449 RESID 11 (I): CB 43.400 43.400 41.884 1.516 RESID 12 (N): N 124.600 124.600 126.102 -1.502 RESID 12 (N): HA 5.280 5.280 4.803 0.477 RESID 12 (N): C 174.700 174.700 174.128 0.572 RESID 12 (N): CA 52.300 52.300 52.911 -0.611 RESID 12 (N): CB 38.600 38.600 38.242 0.357 RESID 13 (I): N 122.900 122.900 124.648 -1.748 RESID 13 (I): HA 4.450 4.450 4.313 0.137 RESID 13 (I): C 175.300 175.300 175.412 -0.112 RESID 13 (I): CA 60.300 60.300 60.188 0.112 RESID 13 (I): CB 41.600 41.600 40.241 1.359 RESID 14 (A): N 136.600 136.600 130.498 6.102 RESID 14 (A): HA 4.700 4.700 4.377 0.323 RESID 14 (A): C 175.100 175.100 176.323 -1.223 RESID 14 (A): CA 51.000 51.000 51.291 -0.291 RESID 14 (A): CB 16.300 16.300 17.688 -1.388 RESID 15 (A): N 122.100 122.100 122.463 -0.363 RESID 15 (A): HA 4.760 4.760 4.715 0.045 RESID 15 (A): CA 50.000 50.000 49.212 0.789 RESID 15 (A): CB 21.100 21.100 20.036 1.064 RESID 16 (P): HA 4.610 4.610 4.445 0.165 RESID 16 (P): C 179.200 179.200 177.305 1.895 RESID 16 (P): CA 62.100 62.100 62.798 -0.699 RESID 16 (P): CB 33.100 33.100 32.791 0.309 RESID 17 (I): N 124.400 124.400 122.421 1.979 RESID 17 (I): HA 3.990 3.990 3.737 0.253 RESID 17 (I): C 175.800 175.800 176.880 -1.080 RESID 17 (I): CA 65.700 65.700 64.204 1.496 RESID 17 (I): CB 38.700 38.700 38.188 0.512 RESID 18 (N): N 117.200 117.200 117.734 -0.534 RESID 18 (N): HA 4.690 4.690 4.284 0.406 RESID 18 (N): C 178.700 178.700 177.560 1.140 RESID 18 (N): CA 55.800 55.800 56.541 -0.742 RESID 18 (N): CB 37.100 37.100 38.044 -0.945 RESID 19 (Q): N 120.300 120.300 119.078 1.222 RESID 19 (Q): HA 4.120 4.120 4.104 0.016 RESID 19 (Q): C 178.500 178.500 178.439 0.061 RESID 19 (Q): CA 58.300 58.300 58.597 -0.297 RESID 19 (Q): CB 28.300 28.300 29.012 -0.712 RESID 20 (V): N 120.300 120.300 120.187 0.113 RESID 20 (V): HA 3.450 3.450 3.718 -0.268 RESID 20 (V): C 177.500 177.500 178.141 -0.641 RESID 20 (V): CA 66.200 66.200 66.727 -0.527 RESID 20 (V): CB 30.900 30.900 31.648 -0.748 RESID 21 (Y): N 118.800 118.800 120.489 -1.689 RESID 21 (Y): HA 3.580 3.580 4.084 -0.504 RESID 21 (Y): C 177.800 177.800 176.702 1.098 RESID 21 (Y): CA 62.900 62.900 62.006 0.894 RESID 21 (Y): CB 38.400 38.400 38.236 0.164 RESID 22 (A): N 120.400 120.400 121.131 -0.731 RESID 22 (A): HA 3.760 3.760 3.942 -0.182 RESID 22 (A): C 178.000 178.000 178.589 -0.589 RESID 22 (A): CA 54.700 54.700 54.709 -0.009 RESID 22 (A): CB 18.500 18.500 18.423 0.077 RESID 23 (L): N 116.400 116.400 117.291 -0.891 RESID 23 (L): HA 4.230 4.230 4.065 0.165 RESID 23 (L): C 177.200 177.200 178.646 -1.446 RESID 23 (L): CA 58.000 58.000 56.940 1.060 RESID 23 (L): CB 42.400 42.400 41.837 0.562 RESID 24 (V): N 128.600 128.600 116.225 12.375 RESID 24 (V): HA 3.360 3.360 3.558 -0.198 RESID 24 (V): C 175.200 175.200 176.767 -1.567 RESID 24 (V): CA 64.300 64.300 64.679 -0.379 RESID 24 (V): CB 30.800 30.800 31.749 -0.949 RESID 25 (S): N 108.500 108.500 116.196 -7.696 RESID 25 (S): HA 2.520 2.520 4.052 -1.532 RESID 25 (S): CA 58.200 58.200 58.634 -0.434 RESID 25 (S): CB 63.600 63.600 61.853 1.746 RESID 26 (D): HA 4.910 4.910 4.551 0.359 RESID 26 (D): C 175.500 175.500 177.148 -1.648 RESID 26 (D): CA 51.200 51.200 54.046 -2.846 RESID 26 (D): CB 38.100 38.100 42.340 -4.240 RESID 27 (I): N 123.500 123.500 113.405 10.095 RESID 27 (I): HA 3.390 3.390 3.903 -0.513 RESID 27 (I): C 178.900 178.900 174.329 4.571 RESID 27 (I): CA 61.700 61.700 62.571 -0.871 RESID 27 (I): CB 36.600 36.600 36.549 0.051 RESID 28 (T): N 112.500 112.500 111.924 0.576 RESID 28 (T): HA 4.350 4.350 3.631 0.719 RESID 28 (T): C 176.500 176.500 175.381 1.119 RESID 28 (T): CA 64.000 64.000 62.327 1.673 RESID 28 (T): CB 68.600 68.600 68.915 -0.315 RESID 29 (R): N 121.100 121.100 119.681 1.419 RESID 29 (R): HA 4.280 4.280 3.476 0.804 RESID 29 (R): CA 56.200 56.200 59.177 -2.977 RESID 29 (R): CB 30.600 30.600 28.191 2.409 RESID 30 (T): HA 5.870 5.870 4.277 1.593 RESID 30 (T): C 174.000 174.000 173.831 0.169 RESID 30 (T): CA 66.000 66.000 62.396 3.604 RESID 30 (T): CB 69.400 69.400 68.506 0.894 RESID 31 (G): N 106.200 106.200 111.612 -5.412 RESID 31 (G): C 175.200 175.200 172.541 2.659 RESID 31 (G): CA 46.200 46.200 45.643 0.557 RESID 32 (E): N 118.400 118.400 122.377 -3.977 RESID 32 (E): HA 3.970 3.970 3.853 0.117 RESID 32 (E): C 177.500 177.500 177.464 0.036 RESID 32 (E): CA 58.800 58.800 56.993 1.807 RESID 32 (E): CB 29.800 29.800 30.119 -0.319 RESID 33 (W): N 113.200 113.200 121.630 -8.430 RESID 33 (W): HA 4.940 4.940 4.286 0.654 RESID 33 (W): C 175.300 175.300 176.081 -0.781 RESID 33 (W): CA 56.400 56.400 58.776 -2.376 RESID 33 (W): CB 30.600 30.600 28.486 2.114 RESID 34 (S): N 118.600 118.600 117.255 1.345 RESID 34 (S): HA 4.930 4.930 4.849 0.081 RESID 34 (S): CA 54.700 54.700 56.822 -2.122 RESID 34 (S): CB 63.000 63.000 63.430 -0.430 RESID 35 (P): HA 4.460 4.460 4.541 -0.081 RESID 35 (P): C 177.100 177.100 176.429 0.671 RESID 35 (P): CA 64.500 64.500 62.731 1.769 RESID 35 (P): CB 32.300 32.300 30.586 1.714 RESID 36 (V): N 113.900 113.900 119.905 -6.005 RESID 36 (V): HA 4.100 4.100 4.073 0.027 RESID 36 (V): C 174.200 174.200 174.934 -0.734 RESID 36 (V): CA 62.900 62.900 62.847 0.053 RESID 36 (V): CB 32.500 32.500 33.427 -0.927 RESID 37 (C): N 121.000 121.000 114.520 6.480 RESID 37 (C): HA 4.460 4.460 4.767 -0.307 RESID 37 (C): C 173.600 173.600 174.538 -0.938 RESID 37 (C): CA 58.500 58.500 56.599 1.901 RESID 37 (C): CB 27.000 27.000 31.687 -4.687 RESID 38 (E): N 129.300 129.300 123.368 5.932 RESID 38 (E): HA 4.140 4.140 4.090 0.050 RESID 38 (E): C 176.500 176.500 176.251 0.249 RESID 38 (E): CA 57.900 57.900 58.493 -0.593 RESID 38 (E): CB 31.800 31.800 30.235 1.565 RESID 39 (K): N 117.100 117.100 117.447 -0.347 RESID 39 (K): HA 4.470 4.470 4.348 0.122 RESID 39 (K): C 173.600 173.600 174.331 -0.731 RESID 39 (K): CA 55.800 55.800 54.767 1.033 RESID 39 (K): CB 36.500 36.500 35.077 1.423 RESID 40 (C): N 125.100 125.100 119.950 5.150 RESID 40 (C): HA 5.410 5.410 4.573 0.837 RESID 40 (C): C 173.000 173.000 173.006 -0.006 RESID 40 (C): CA 57.100 57.100 57.692 -0.592 RESID 40 (C): CB 30.100 30.100 29.636 0.464 RESID 41 (W): N 124.300 124.300 126.983 -2.683 RESID 41 (W): HA 4.830 4.830 4.430 0.400 RESID 41 (W): C 174.100 174.100 175.080 -0.980 RESID 41 (W): CA 56.300 56.300 55.941 0.359 RESID 41 (W): CB 32.400 32.400 30.666 1.734 RESID 42 (W): N 123.700 123.700 125.185 -1.485 RESID 42 (W): HA 4.830 4.830 4.887 -0.057 RESID 42 (W): C 178.200 178.200 176.691 1.509 RESID 42 (W): CA 57.000 57.000 55.978 1.022 RESID 42 (W): CB 31.600 31.600 30.059 1.541 RESID 43 (D): N 124.400 124.400 124.702 -0.302 RESID 43 (D): HA 4.680 4.680 4.363 0.317 RESID 43 (D): C 176.300 176.300 177.890 -1.590 RESID 43 (D): CA 56.300 56.300 57.949 -1.649 RESID 43 (D): CB 40.300 40.300 41.305 -1.005 RESID 44 (E): N 119.400 119.400 118.040 1.360 RESID 44 (E): HA 4.270 4.270 4.028 0.242 RESID 44 (E): C 176.500 176.500 178.471 -1.971 RESID 44 (E): CA 57.600 57.600 59.450 -1.850 RESID 44 (E): CB 30.200 30.200 29.342 0.858 RESID 45 (D): N 118.300 118.300 118.331 -0.031 RESID 45 (D): HA 4.480 4.480 4.548 -0.068 RESID 45 (D): C 175.900 175.900 178.456 -2.556 RESID 45 (D): CA 56.000 56.000 56.380 -0.380 RESID 45 (D): CB 40.200 40.200 41.276 -1.076 RESID 46 (E): N 118.200 118.200 117.219 0.981 RESID 46 (E): HA 4.460 4.460 4.270 0.190 RESID 46 (E): C 175.200 175.200 177.372 -2.172 RESID 46 (E): CA 56.600 56.600 56.902 -0.302 RESID 46 (E): CB 30.800 30.800 30.332 0.468 RESID 47 (G): N 106.400 106.400 108.527 -2.127 RESID 47 (G): CA 43.600 43.600 44.375 -0.775 RESID 48 (P): HA 4.590 4.590 5.082 -0.492 RESID 48 (P): C 173.400 173.400 176.016 -2.616 RESID 48 (P): CA 63.100 63.100 62.710 0.390 RESID 48 (P): CB 29.100 29.100 31.498 -2.398 RESID 49 (V): N 121.900 121.900 117.980 3.920 RESID 49 (V): HA 4.610 4.610 4.630 -0.020 RESID 49 (V): C 175.100 175.100 175.318 -0.218 RESID 49 (V): CA 59.300 59.300 58.293 1.007 RESID 49 (V): CB 35.500 35.500 34.444 1.056 RESID 50 (V): N 121.700 121.700 122.376 -0.676 RESID 50 (V): HA 3.300 3.300 3.883 -0.583 RESID 50 (V): C 177.400 177.400 176.993 0.407 RESID 50 (V): CA 66.200 66.200 63.791 2.409 RESID 50 (V): CB 31.300 31.300 30.435 0.865 RESID 51 (G): N 115.800 115.800 115.966 -0.166 RESID 51 (G): C 174.200 174.200 173.778 0.422 RESID 51 (G): CA 44.600 44.600 44.881 -0.281 RESID 52 (A): N 123.000 123.000 123.497 -0.497 RESID 52 (A): HA 4.550 4.550 4.532 0.018 RESID 52 (A): C 177.300 177.300 175.181 2.119 RESID 52 (A): CA 52.800 52.800 51.194 1.606 RESID 52 (A): CB 23.100 23.100 20.256 2.844 RESID 53 (H): N 115.900 115.900 114.579 1.321 RESID 53 (H): HA 6.020 6.020 5.221 0.799 RESID 53 (H): C 174.200 174.200 173.873 0.327 RESID 53 (H): CA 55.200 55.200 54.659 0.541 RESID 53 (H): CB 32.100 32.100 31.532 0.568 RESID 54 (F): N 115.800 115.800 121.517 -5.717 RESID 54 (F): HA 5.150 5.150 5.131 0.019 RESID 54 (F): C 172.600 172.600 174.313 -1.713 RESID 54 (F): CA 55.500 55.500 55.847 -0.347 RESID 54 (F): CB 41.700 41.700 39.607 2.093 RESID 55 (T): N 118.300 118.300 120.769 -2.469 RESID 55 (T): HA 4.770 4.770 4.749 0.021 RESID 55 (T): C 171.800 171.800 173.748 -1.948 RESID 55 (T): CA 61.000 61.000 61.693 -0.693 RESID 55 (T): CB 70.200 70.200 70.178 0.022 RESID 56 (G): N 110.500 110.500 112.993 -2.493 RESID 56 (G): C 171.100 171.100 172.091 -0.991 RESID 56 (G): CA 44.300 44.300 44.144 0.156 RESID 57 (R): N 123.800 123.800 126.332 -2.532 RESID 57 (R): HA 4.660 4.660 4.314 0.346 RESID 57 (R): C 172.900 172.900 174.913 -2.013 RESID 57 (R): CA 55.300 55.300 55.596 -0.296 RESID 57 (R): CB 32.500 32.500 30.785 1.716 RESID 58 (N): N 127.200 127.200 124.011 3.189 RESID 58 (N): HA 5.060 5.060 4.764 0.296 RESID 58 (N): C 173.100 173.100 173.128 -0.028 RESID 58 (N): CA 51.900 51.900 53.190 -1.290 RESID 58 (N): CB 38.800 38.800 40.706 -1.906 RESID 59 (V): N 121.400 121.400 127.592 -6.192 RESID 59 (V): HA 4.680 4.680 4.746 -0.066 RESID 59 (V): C 175.100 175.100 174.050 1.050 RESID 59 (V): CA 62.400 62.400 60.102 2.298 RESID 59 (V): CB 35.800 35.800 33.525 2.276 RESID 60 (T): N 118.000 118.000 119.910 -1.910 RESID 60 (T): HA 5.000 5.000 4.996 0.004 RESID 60 (T): CA 58.900 58.900 58.719 0.181 RESID 60 (T): CB 70.200 70.200 69.469 0.731 RESID 61 (P): HA 4.280 4.280 4.482 -0.202 RESID 61 (P): C 177.700 177.700 176.461 1.239 RESID 61 (P): CA 65.500 65.500 64.040 1.460 RESID 61 (P): CB 31.800 31.800 31.295 0.505 RESID 62 (E): N 111.700 111.700 116.478 -4.778 RESID 62 (E): HA 4.280 4.280 4.410 -0.130 RESID 62 (E): C 176.500 176.500 176.579 -0.079 RESID 62 (E): CA 57.600 57.600 55.861 1.739 RESID 62 (E): CB 31.000 31.000 31.180 -0.180 RESID 63 (R): N 118.000 118.000 120.758 -2.758 RESID 63 (R): HA 4.690 4.690 4.760 -0.070 RESID 63 (R): C 174.000 174.000 174.285 -0.285 RESID 63 (R): CA 56.700 56.700 55.040 1.660 RESID 63 (R): CB 33.700 33.700 33.953 -0.253 RESID 64 (T): N 120.700 120.700 116.630 4.070 RESID 64 (T): HA 5.780 5.780 5.033 0.747 RESID 64 (T): C 174.000 174.000 173.081 0.919 RESID 64 (T): CA 61.600 61.600 61.656 -0.056 RESID 64 (T): CB 71.700 71.700 70.525 1.175 RESID 65 (W): N 128.000 128.000 129.283 -1.283 RESID 65 (W): HA 5.170 5.170 4.909 0.261 RESID 65 (W): C 172.800 172.800 173.563 -0.763 RESID 65 (W): CA 57.300 57.300 56.886 0.413 RESID 65 (W): CB 32.900 32.900 33.594 -0.694 RESID 66 (E): N 120.800 120.800 120.262 0.538 RESID 66 (E): HA 5.590 5.590 4.658 0.932 RESID 66 (E): C 177.300 177.300 175.057 2.243 RESID 66 (E): CA 54.200 54.200 54.649 -0.449 RESID 66 (E): CB 32.700 32.700 31.833 0.867 RESID 67 (T): N 113.700 113.700 115.324 -1.624 RESID 67 (T): HA 4.750 4.750 4.647 0.103 RESID 67 (T): C 173.300 173.300 174.372 -1.072 RESID 67 (T): CA 59.500 59.500 61.005 -1.505 RESID 67 (T): CB 71.500 71.500 70.793 0.707 RESID 68 (R): N 125.300 125.300 128.336 -3.036 RESID 68 (R): HA 4.860 4.860 4.273 0.587 RESID 68 (R): C 175.700 175.700 174.941 0.759 RESID 68 (R): CA 55.000 55.000 56.116 -1.116 RESID 68 (R): CB 31.700 31.700 30.444 1.256 RESID 69 (S): N 122.000 122.000 122.779 -0.779 RESID 69 (S): HA 5.570 5.570 4.746 0.824 RESID 69 (S): C 172.200 172.200 172.586 -0.386 RESID 69 (S): CA 58.000 58.000 57.205 0.795 RESID 69 (S): CB 66.700 66.700 63.515 3.185 RESID 70 (E): N 121.900 121.900 129.568 -7.668 RESID 70 (E): HA 5.200 5.200 4.838 0.362 RESID 70 (E): C 176.000 176.000 175.776 0.224 RESID 70 (E): CA 53.600 53.600 54.383 -0.783 RESID 70 (E): CB 34.700 34.700 31.728 2.972 RESID 71 (V): N 126.600 126.600 127.944 -1.344 RESID 71 (V): HA 4.250 4.250 4.128 0.122 RESID 71 (V): C 177.600 177.600 176.442 1.158 RESID 71 (V): CA 64.800 64.800 63.718 1.081 RESID 71 (V): CB 32.200 32.200 31.480 0.720 RESID 72 (I): N 123.200 123.200 125.990 -2.790 RESID 72 (I): HA 4.730 4.730 4.386 0.344 RESID 72 (I): C 175.200 175.200 175.462 -0.262 RESID 72 (I): CA 62.000 62.000 62.007 -0.007 RESID 72 (I): CB 39.600 39.600 38.779 0.821 RESID 73 (V): N 121.700 121.700 119.434 2.266 RESID 73 (V): HA 4.200 4.200 4.400 -0.200 RESID 73 (V): C 172.000 172.000 173.541 -1.541 RESID 73 (V): CA 62.100 62.100 61.202 0.898 RESID 73 (V): CB 34.700 34.700 35.322 -0.622 RESID 74 (A): N 131.100 131.100 130.354 0.746 RESID 74 (A): HA 5.320 5.320 5.052 0.268 RESID 74 (A): C 174.900 174.900 176.117 -1.217 RESID 74 (A): CA 52.700 52.700 51.558 1.142 RESID 74 (A): CB 18.300 18.300 20.580 -2.280 RESID 75 (E): N 126.100 126.100 124.615 1.485 RESID 75 (E): HA 4.970 4.970 4.931 0.039 RESID 75 (E): CA 52.100 52.100 52.784 -0.684 RESID 75 (E): CB 31.300 31.300 30.926 0.374 RESID 76 (P): HA 2.620 2.620 4.296 -1.676 RESID 76 (P): CA 63.900 63.900 63.625 0.275 RESID 76 (P): CB 31.900 31.900 31.485 0.415 RESID 77 (N): HA 3.760 3.760 3.212 0.548 RESID 77 (N): C 172.700 172.700 174.070 -1.370 RESID 77 (N): CA 55.100 55.100 53.823 1.277 RESID 77 (N): CB 36.900 36.900 37.397 -0.497 RESID 78 (R): N 115.300 115.300 115.099 0.201 RESID 78 (R): HA 4.900 4.900 4.614 0.286 RESID 78 (R): C 176.000 176.000 174.804 1.196 RESID 78 (R): CA 58.300 58.300 57.137 1.163 RESID 78 (R): CB 34.000 34.000 33.487 0.513 RESID 79 (C): N 117.700 117.700 117.484 0.216 RESID 79 (C): HA 5.670 5.670 5.294 0.376 RESID 79 (C): C 172.200 172.200 172.936 -0.736 RESID 79 (C): CA 58.200 58.200 59.208 -1.008 RESID 79 (C): CB 29.500 29.500 32.047 -2.546 RESID 80 (F): N 129.500 129.500 125.050 4.450 RESID 80 (F): HA 5.520 5.520 5.128 0.392 RESID 80 (F): C 173.400 173.400 174.056 -0.656 RESID 80 (F): CA 57.900 57.900 57.040 0.860 RESID 80 (F): CB 43.800 43.800 42.868 0.932 RESID 81 (G): N 114.500 114.500 114.175 0.325 RESID 81 (G): C 171.900 171.900 171.974 -0.074 RESID 81 (G): CA 46.600 46.600 44.137 2.463 RESID 82 (W): N 121.700 121.700 122.136 -0.436 RESID 82 (W): HA 5.790 5.790 5.562 0.228 RESID 82 (W): C 171.500 171.500 173.938 -2.438 RESID 82 (W): CA 57.400 57.400 54.508 2.893 RESID 82 (W): CB 33.900 33.900 32.317 1.583 RESID 83 (S): N 113.600 113.600 115.383 -1.783 RESID 83 (S): HA 5.680 5.680 5.097 0.583 RESID 83 (S): C 174.500 174.500 173.895 0.605 RESID 83 (S): CA 54.800 54.800 57.394 -2.594 RESID 83 (S): CB 66.700 66.700 65.413 1.287 RESID 84 (V): N 125.400 125.400 127.819 -2.419 RESID 84 (V): HA 4.850 4.850 4.326 0.524 RESID 84 (V): C 176.500 176.500 176.471 0.029 RESID 84 (V): CA 61.400 61.400 63.472 -2.072 RESID 84 (V): CB 34.600 34.600 31.776 2.824 RESID 85 (T): N 120.300 120.300 120.576 -0.276 RESID 85 (T): HA 3.720 3.720 3.989 -0.269 RESID 85 (T): C 173.500 173.500 173.844 -0.344 RESID 85 (T): CA 62.900 62.900 63.836 -0.936 RESID 85 (T): CB 66.600 66.600 68.589 -1.989 RESID 86 (D): N 119.000 119.000 123.506 -4.506 RESID 86 (D): HA 4.220 4.220 4.324 -0.104 RESID 86 (D): C 177.100 177.100 176.505 0.595 RESID 86 (D): CA 54.700 54.700 55.333 -0.633 RESID 86 (D): CB 39.700 39.700 39.132 0.568 RESID 87 (G): N 103.400 103.400 111.997 -8.597 RESID 87 (G): C 175.000 175.000 174.277 0.723 RESID 87 (G): CA 45.600 45.600 46.045 -0.445 RESID 88 (N): N 122.300 122.300 117.880 4.420 RESID 88 (N): HA 4.110 4.110 4.349 -0.239 RESID 88 (N): C 174.500 174.500 174.165 0.335 RESID 88 (N): CA 55.600 55.600 55.049 0.551 RESID 88 (N): CB 38.200 38.200 39.960 -1.760 RESID 89 (V): N 115.700 115.700 118.936 -3.236 RESID 89 (V): HA 4.830 4.830 4.081 0.749 RESID 89 (V): C 174.700 174.700 174.690 0.010 RESID 89 (V): CA 59.600 59.600 61.775 -2.175 RESID 89 (V): CB 37.000 37.000 33.358 3.642 RESID 90 (K): N 123.600 123.600 124.482 -0.882 RESID 90 (K): HA 5.010 5.010 4.883 0.127 RESID 90 (K): C 174.100 174.100 174.984 -0.884 RESID 90 (K): CA 54.900 54.900 55.354 -0.454 RESID 90 (K): CB 36.300 36.300 34.698 1.602 RESID 91 (W): N 124.600 124.600 126.559 -1.959 RESID 91 (W): HA 5.100 5.100 5.306 -0.206 RESID 91 (W): C 174.600 174.600 175.826 -1.226 RESID 91 (W): CA 54.900 54.900 55.514 -0.614 RESID 91 (W): CB 30.800 30.800 30.684 0.116 RESID 92 (I): N 118.000 118.000 124.519 -6.519 RESID 92 (I): HA 4.560 4.560 4.217 0.343 RESID 92 (I): C 176.300 176.300 174.558 1.742 RESID 92 (I): CA 60.800 60.800 60.458 0.342 RESID 92 (I): CB 42.100 42.100 39.068 3.032 RESID 93 (Y): N 127.700 127.700 128.931 -1.231 RESID 93 (Y): HA 5.850 5.850 5.295 0.555 RESID 93 (Y): C 175.300 175.300 175.758 -0.458 RESID 93 (Y): CA 57.100 57.100 56.566 0.534 RESID 93 (Y): CB 40.800 40.800 38.737 2.063 RESID 94 (S): N 117.900 117.900 120.576 -2.676 RESID 94 (S): HA 5.510 5.510 4.811 0.699 RESID 94 (S): C 172.700 172.700 173.568 -0.868 RESID 94 (S): CA 57.300 57.300 58.145 -0.845 RESID 94 (S): CB 65.600 65.600 63.988 1.612 RESID 95 (M): N 119.600 119.600 124.108 -4.508 RESID 95 (M): HA 5.840 5.840 5.166 0.674 RESID 95 (M): C 173.800 173.800 176.193 -2.393 RESID 95 (M): CA 54.200 54.200 53.760 0.440 RESID 95 (M): CB 37.400 37.400 35.763 1.637 RESID 96 (E): N 119.100 119.100 122.294 -3.194 RESID 96 (E): HA 4.970 4.970 4.894 0.076 RESID 96 (E): CA 52.900 52.900 53.113 -0.213 RESID 96 (E): CB 33.000 33.000 30.514 2.486 RESID 97 (P): HA 4.820 4.820 4.386 0.434 RESID 97 (P): C 176.300 176.300 176.367 -0.067 RESID 97 (P): CA 63.100 63.100 62.916 0.184 RESID 97 (P): CB 32.700 32.700 31.417 1.283 RESID 98 (L): N 122.900 122.900 126.604 -3.704 RESID 98 (L): HA 4.530 4.530 4.454 0.077 RESID 98 (L): C 176.200 176.200 177.303 -1.103 RESID 98 (L): CA 54.200 54.200 53.894 0.306 RESID 98 (L): CB 44.100 44.100 42.798 1.302 RESID 99 (E): N 124.700 124.700 119.362 5.338 RESID 99 (E): HA 3.860 3.860 4.255 -0.395 RESID 99 (E): C 176.900 176.900 176.407 0.493 RESID 99 (E): CA 59.500 59.500 57.693 1.807 RESID 99 (E): CB 28.000 28.000 29.708 -1.708 RESID 100 (E): N 118.200 118.200 116.440 1.760 RESID 100 (E): HA 4.430 4.430 4.439 -0.009 RESID 100 (E): C 176.200 176.200 175.950 0.250 RESID 100 (E): CA 56.400 56.400 56.309 0.091 RESID 100 (E): CB 29.900 29.900 31.256 -1.356 RESID 101 (G): N 110.100 110.100 107.671 2.429 RESID 101 (G): C 174.100 174.100 172.673 1.427 RESID 101 (G): CA 45.000 45.000 45.508 -0.508 RESID 102 (T): N 120.200 120.200 116.618 3.582 RESID 102 (T): HA 4.850 4.850 5.152 -0.302 RESID 102 (T): C 172.700 172.700 173.836 -1.136 RESID 102 (T): CA 63.700 63.700 62.329 1.371 RESID 102 (T): CB 73.600 73.600 72.501 1.099 RESID 103 (V): N 125.600 125.600 127.235 -1.635 RESID 103 (V): HA 4.910 4.910 4.763 0.147 RESID 103 (V): C 175.000 175.000 175.084 -0.084 RESID 103 (V): CA 61.300 61.300 61.382 -0.082 RESID 103 (V): CB 32.700 32.700 31.469 1.231 RESID 104 (L): N 133.900 133.900 130.984 2.916 RESID 104 (L): HA 5.140 5.140 4.699 0.441 RESID 104 (L): C 173.800 173.800 175.393 -1.593 RESID 104 (L): CA 53.300 53.300 54.289 -0.989 RESID 104 (L): CB 46.100 46.100 43.921 2.179 RESID 105 (T): N 124.400 124.400 122.414 1.986 RESID 105 (T): HA 5.210 5.210 4.944 0.266 RESID 105 (T): C 173.500 173.500 173.005 0.495 RESID 105 (T): CA 61.500 61.500 61.528 -0.028 RESID 105 (T): CB 71.100 71.100 69.807 1.293 RESID 106 (E): N 126.900 126.900 128.375 -1.475 RESID 106 (E): HA 5.360 5.360 4.009 1.351 RESID 106 (E): C 173.400 173.400 174.873 -1.473 RESID 106 (E): CA 54.400 54.400 55.123 -0.723 RESID 106 (E): CB 32.000 32.000 31.073 0.927 RESID 107 (S): N 120.800 120.800 122.466 -1.666 RESID 107 (S): HA 5.470 5.470 5.195 0.275 RESID 107 (S): C 171.600 171.600 172.680 -1.080 RESID 107 (S): CA 56.000 56.000 57.342 -1.341 RESID 107 (S): CB 66.700 66.700 66.464 0.236 RESID 108 (W): N 124.600 124.600 124.427 0.173 RESID 108 (W): HA 4.680 4.680 4.894 -0.214 RESID 108 (W): C 175.000 175.000 173.742 1.258 RESID 108 (W): CA 55.900 55.900 56.213 -0.313 RESID 108 (W): CB 33.600 33.600 32.359 1.241 RESID 109 (E): N 127.200 127.200 128.255 -1.055 RESID 109 (E): HA 4.500 4.500 4.267 0.233 RESID 109 (E): C 172.300 172.300 174.477 -2.177 RESID 109 (E): CA 54.100 54.100 54.700 -0.600 RESID 109 (E): CB 32.900 32.900 30.785 2.115 RESID 110 (F): N 129.400 129.400 127.852 1.548 RESID 110 (F): HA 4.690 4.690 4.757 -0.067 RESID 110 (F): C 177.100 177.100 174.813 2.287 RESID 110 (F): CA 54.000 54.000 56.899 -2.899 RESID 110 (F): CB 38.500 38.500 40.432 -1.933 RESID 111 (T): N 117.800 117.800 124.530 -6.730 RESID 111 (T): HA 4.510 4.510 4.446 0.064 RESID 111 (T): CA 61.800 61.800 60.934 0.865 RESID 111 (T): CB 66.100 66.100 69.066 -2.966 RESID 113 (K): HA 3.990 3.990 4.039 -0.049 RESID 113 (K): C 179.200 179.200 178.709 0.491 RESID 114 (G): N 110.100 110.100 106.511 3.589 RESID 114 (G): CA 47.100 47.100 46.814 0.286 RESID 115 (Q): N 121.100 121.100 121.653 -0.553 RESID 115 (Q): HA 4.010 4.010 4.352 -0.342 RESID 115 (Q): C 178.000 178.000 178.532 -0.532 RESID 115 (Q): CA 59.900 59.900 59.134 0.766 RESID 115 (Q): CB 29.400 29.400 28.547 0.853 RESID 116 (R): HA 4.140 4.140 4.162 -0.022 RESID 116 (R): C 177.900 177.900 178.834 -0.934 RESID 116 (R): CA 59.500 59.500 58.494 1.006 RESID 116 (R): CB 30.000 30.000 29.500 0.499 RESID 117 (F): N 120.800 120.800 121.354 -0.554 RESID 117 (F): HA 4.470 4.470 4.120 0.350 RESID 117 (F): C 178.100 178.100 177.414 0.686 RESID 117 (F): CA 61.200 61.200 61.854 -0.654 RESID 117 (F): CB 39.000 39.000 38.775 0.225 RESID 118 (F): N 119.600 119.600 116.580 3.020 RESID 118 (F): HA 4.230 4.230 4.369 -0.139 RESID 118 (F): C 178.500 178.500 178.049 0.451 RESID 118 (F): CA 62.300 62.300 61.737 0.562 RESID 118 (F): CB 39.200 39.200 38.365 0.835 RESID 119 (H): N 120.900 120.900 119.810 1.090 RESID 119 (H): HA 4.620 4.620 4.468 0.152 RESID 119 (H): C 178.500 178.500 177.409 1.091 RESID 119 (H): CA 59.900 59.900 59.999 -0.099 RESID 119 (H): CB 29.700 29.700 30.345 -0.645 RESID 120 (D): N 120.400 120.400 119.565 0.835 RESID 120 (D): HA 4.330 4.330 4.477 -0.147 RESID 120 (D): C 177.500 177.500 177.768 -0.268 RESID 120 (D): CA 57.200 57.200 56.481 0.719 RESID 120 (D): CB 40.500 40.500 41.401 -0.901 RESID 121 (K): N 118.100 118.100 118.395 -0.295 RESID 121 (K): HA 3.810 3.810 4.014 -0.204 RESID 121 (K): C 178.200 178.200 178.829 -0.629 RESID 121 (K): CA 58.100 58.100 58.355 -0.255 RESID 121 (K): CB 33.200 33.200 32.572 0.628 RESID 122 (F): N 112.800 112.800 118.064 -5.264 RESID 122 (F): HA 4.680 4.680 4.432 0.248 RESID 122 (F): C 177.600 177.600 176.736 0.864 RESID 122 (F): CA 58.100 58.100 58.765 -0.665 RESID 122 (F): CB 40.000 40.000 39.644 0.356 RESID 123 (G): N 112.200 112.200 108.533 3.667 RESID 123 (G): CA 47.300 47.300 47.036 0.264 RESID 124 (D): HA 4.580 4.580 4.414 0.166 RESID 124 (D): C 177.700 177.700 177.990 -0.290 RESID 124 (D): CA 56.800 56.800 56.349 0.451 RESID 124 (D): CB 40.100 40.100 40.243 -0.144 RESID 125 (K): N 118.400 118.400 119.110 -0.710 RESID 125 (K): HA 4.670 4.670 4.247 0.423 RESID 125 (K): C 177.100 177.100 178.245 -1.145 RESID 125 (K): CA 56.000 56.000 57.595 -1.595 RESID 125 (K): CB 32.300 32.300 32.132 0.168 RESID 126 (S): N 116.600 116.600 116.503 0.097 RESID 126 (S): HA 3.830 3.830 4.262 -0.432 RESID 126 (S): C 175.700 175.700 176.033 -0.333 RESID 126 (S): CA 62.700 62.700 61.120 1.581 RESID 126 (S): CB 63.000 63.000 62.698 0.302 RESID 127 (I): N 122.300 122.300 119.417 2.883 RESID 127 (I): HA 3.810 3.810 3.820 -0.010 RESID 127 (I): C 178.500 178.500 177.831 0.669 RESID 127 (I): CA 65.000 65.000 63.819 1.181 RESID 127 (I): CB 36.800 36.800 37.065 -0.265 RESID 128 (E): N 120.500 120.500 119.031 1.469 RESID 128 (E): HA 4.100 4.100 4.034 0.066 RESID 128 (E): C 179.400 179.400 178.653 0.747 RESID 128 (E): CA 59.300 59.300 58.794 0.506 RESID 128 (E): CB 29.700 29.700 29.066 0.635 RESID 129 (E): N 118.800 118.800 121.538 -2.738 RESID 129 (E): HA 3.910 3.910 3.925 -0.015 RESID 129 (E): C 179.900 179.900 178.289 1.611 RESID 129 (E): CA 59.000 59.000 58.592 0.409 RESID 129 (E): CB 29.200 29.200 29.050 0.150 RESID 130 (I): N 122.700 122.700 119.254 3.446 RESID 130 (I): HA 3.480 3.480 3.545 -0.065 RESID 130 (I): C 177.600 177.600 177.412 0.188 RESID 130 (I): CA 66.400 66.400 64.193 2.207 RESID 130 (I): CB 38.300 38.300 37.960 0.340 RESID 131 (E): N 120.100 120.100 120.022 0.078 RESID 131 (E): HA 4.390 4.390 3.958 0.432 RESID 131 (E): C 178.800 178.800 178.188 0.612 RESID 131 (E): CA 58.600 58.600 59.202 -0.602 RESID 131 (E): CB 28.900 28.900 29.047 -0.148 RESID 132 (K): N 118.300 118.300 119.459 -1.159 RESID 132 (K): HA 3.960 3.960 3.869 0.091 RESID 132 (K): C 180.400 180.400 178.965 1.435 RESID 132 (K): CA 60.300 60.300 59.574 0.726 RESID 132 (K): CB 32.700 32.700 32.481 0.219 RESID 133 (R): N 118.400 118.400 116.683 1.717 RESID 133 (R): HA 4.060 4.060 3.933 0.127 RESID 133 (R): C 178.600 178.600 178.593 0.007 RESID 133 (R): CA 58.000 58.000 58.724 -0.724 RESID 133 (R): CB 29.400 29.400 29.470 -0.070 RESID 134 (R): N 122.500 122.500 120.761 1.739 RESID 134 (R): HA 3.610 3.610 4.112 -0.502 RESID 134 (R): C 177.600 177.600 178.460 -0.860 RESID 134 (R): CA 59.400 59.400 59.133 0.268 RESID 134 (R): CB 31.000 31.000 30.286 0.714 RESID 135 (L): N 118.200 118.200 119.251 -1.051 RESID 135 (L): HA 3.810 3.810 3.860 -0.050 RESID 135 (L): C 179.700 179.700 178.691 1.009 RESID 135 (L): CA 57.700 57.700 57.741 -0.041 RESID 135 (L): CB 41.400 41.400 41.570 -0.170 RESID 136 (A): N 120.400 120.400 120.414 -0.014 RESID 136 (A): HA 4.030 4.030 3.961 0.069 RESID 136 (A): C 180.500 180.500 179.356 1.144 RESID 136 (A): CA 54.700 54.700 54.724 -0.024 RESID 136 (A): CB 18.100 18.100 17.880 0.220 RESID 137 (A): N 123.200 123.200 121.133 2.067 RESID 137 (A): HA 3.900 3.900 3.828 0.072 RESID 137 (A): C 178.700 178.700 179.042 -0.342 RESID 137 (A): CA 55.300 55.300 54.472 0.828 RESID 137 (A): CB 15.800 15.800 17.933 -2.133 RESID 138 (I): N 115.400 115.400 117.462 -2.062 RESID 138 (I): HA 2.830 2.830 2.499 0.331 RESID 138 (I): C 177.800 177.800 177.324 0.476 RESID 138 (I): CA 64.200 64.200 64.042 0.158 RESID 138 (I): CB 37.400 37.400 37.279 0.121 RESID 139 (T): N 109.500 109.500 114.758 -5.258 RESID 139 (T): HA 4.150 4.150 4.221 -0.071 RESID 139 (T): C 177.300 177.300 176.304 0.996 RESID 139 (T): CA 64.000 64.000 65.645 -1.645 RESID 139 (T): CB 69.600 69.600 69.166 0.434 RESID 140 (G): N 110.800 110.800 110.315 0.485 RESID 140 (G): C 176.700 176.700 175.820 0.880 RESID 140 (G): CA 46.800 46.800 46.663 0.137 RESID 141 (I): N 122.700 122.700 123.014 -0.314 RESID 141 (I): HA 4.160 4.160 4.309 -0.149 RESID 141 (I): CA 68.300 68.300 66.369 1.931 RESID 141 (I): CB 36.300 36.300 36.109 0.191 RESID 142 (P): HA 4.350 4.350 4.589 -0.239 RESID 142 (P): C 179.300 179.300 179.367 -0.067 RESID 142 (P): CA 66.700 66.700 65.679 1.021 RESID 142 (P): CB 31.200 31.200 31.143 0.057 RESID 143 (E): N 113.900 113.900 118.774 -4.874 RESID 143 (E): HA 4.170 4.170 4.159 0.011 RESID 143 (E): C 179.600 179.600 179.169 0.431 RESID 143 (E): CA 59.300 59.300 59.209 0.090 RESID 143 (E): CB 30.000 30.000 28.867 1.133 RESID 144 (T): N 119.900 119.900 117.834 2.066 RESID 144 (T): HA 4.290 4.290 4.106 0.184 RESID 144 (T): C 175.800 175.800 176.742 -0.942 RESID 144 (T): CA 67.000 67.000 66.644 0.356 RESID 144 (T): CB 69.500 69.500 68.573 0.927 RESID 145 (L): N 120.300 120.300 121.381 -1.081 RESID 145 (L): HA 3.910 3.910 4.047 -0.137 RESID 145 (L): C 178.700 178.700 178.748 -0.048 RESID 145 (L): CA 58.600 58.600 58.268 0.332 RESID 145 (L): CB 40.500 40.500 40.684 -0.184 RESID 146 (V): N 117.600 117.600 118.429 -0.829 RESID 146 (V): HA 3.680 3.680 3.717 -0.037 RESID 146 (V): C 177.700 177.700 178.154 -0.454 RESID 146 (V): CA 66.100 66.100 66.379 -0.280 RESID 146 (V): CB 32.000 32.000 30.981 1.019 RESID 147 (A): N 123.600 123.600 122.927 0.673 RESID 147 (A): HA 4.230 4.230 4.069 0.161 RESID 147 (A): C 180.400 180.400 179.730 0.670 RESID 147 (A): CA 55.600 55.600 55.278 0.322 RESID 147 (A): CB 18.800 18.800 18.103 0.697 RESID 148 (I): N 119.600 119.600 119.398 0.202 RESID 148 (I): HA 3.310 3.310 3.596 -0.286 RESID 148 (I): C 177.100 177.100 177.985 -0.885 RESID 148 (I): CA 66.300 66.300 65.389 0.911 RESID 148 (I): CB 38.200 38.200 37.808 0.392 RESID 149 (Q): N 119.200 119.200 119.372 -0.172 RESID 149 (Q): HA 3.670 3.670 3.835 -0.165 RESID 149 (Q): C 178.000 178.000 178.047 -0.047 RESID 149 (Q): CA 60.100 60.100 59.415 0.685 RESID 149 (Q): CB 29.600 29.600 28.767 0.834 RESID 150 (R): N 120.500 120.500 120.061 0.439 RESID 150 (R): HA 4.050 4.050 4.149 -0.099 RESID 150 (R): C 179.000 179.000 178.817 0.183 RESID 150 (R): CA 59.300 59.300 58.637 0.663 RESID 150 (R): CB 30.000 30.000 29.496 0.504 RESID 151 (I): N 119.100 119.100 120.217 -1.117 RESID 151 (I): HA 3.650 3.650 3.828 -0.178 RESID 151 (I): C 178.500 178.500 177.344 1.156 RESID 151 (I): CA 65.300 65.300 63.477 1.823 RESID 151 (I): CB 39.000 39.000 37.812 1.188 RESID 152 (L): N 117.100 117.100 120.077 -2.977 RESID 152 (L): HA 4.080 4.080 3.893 0.187 RESID 152 (L): C 178.700 178.700 179.349 -0.649 RESID 152 (L): CA 57.000 57.000 57.973 -0.973 RESID 152 (L): CB 42.900 42.900 41.391 1.509 RESID 153 (E): N 117.800 117.800 119.271 -1.471 RESID 153 (E): HA 4.170 4.170 3.945 0.225 RESID 153 (E): C 178.300 178.300 179.176 -0.876 RESID 153 (E): CA 58.700 58.700 59.558 -0.858 RESID 153 (E): CB 29.300 29.300 29.574 -0.274 RESID 154 (V): N 119.500 119.500 119.175 0.325 RESID 154 (V): HA 4.000 4.000 3.633 0.367 RESID 154 (V): C 177.500 177.500 177.726 -0.226 RESID 154 (V): CA 64.700 64.700 66.956 -2.256 RESID 154 (V): CB 32.200 32.200 31.578 0.622 RESID 155 (E): N 121.300 121.300 118.823 2.477 RESID 155 (E): HA 4.180 4.180 4.260 -0.080 RESID 155 (E): C 177.600 177.600 179.044 -1.444 RESID 155 (E): CA 58.000 58.000 57.196 0.804 RESID 155 (E): CB 29.700 29.700 29.254 0.446 RESID 156 (L): N 120.800 120.800 119.741 1.059 RESID 156 (L): HA 4.230 4.230 4.093 0.137 RESID 156 (L): C 178.000 178.000 178.610 -0.610 RESID 156 (L): CA 56.200 56.200 57.447 -1.247 RESID 156 (L): CB 42.300 42.300 41.694 0.606 RESID 157 (E): N 119.700 119.700 118.226 1.474 RESID 157 (E): HA 4.130 4.130 4.281 -0.151 RESID 157 (E): C 177.000 177.000 176.677 0.323 RESID 157 (E): CA 57.400 57.400 56.849 0.551 RESID 157 (E): CB 29.800 29.800 30.244 -0.444 RESID 158 (H): N 117.700 117.700 118.257 -0.557 RESID 158 (H): HA 4.630 4.630 4.271 0.359 RESID 158 (H): C 173.900 173.900 173.978 -0.078 RESID 158 (H): CA 56.000 56.000 56.526 -0.526 RESID 158 (H): CB 30.000 30.000 29.210 0.790 RESID 159 (H): N 125.200 125.200 124.186 1.014 RESID 159 (H): HA 4.440 4.440 4.403 0.037 RESID 159 (H): CA 57.300 57.300 56.906 0.394 RESID 159 (H): CB 28.800 28.800 29.262 -0.462 N HA C CA CB H RESID 3 (K): ----- 0.039 0.569 0.506 1.673 ----- RESID 4 (S): -1.618 0.010 -0.188 0.960 0.211 ----- RESID 5 (L): -3.166 0.247 0.212 0.018 3.071 ----- RESID 6 (T): -1.053 0.194 0.665 -0.023 1.415 ----- RESID 7 (F): -4.582 -0.080 -1.031 1.516 0.819 ----- RESID 8 (E): 0.256 0.312 -1.557 0.282 0.081 ----- RESID 9 (D): -0.912 0.107 -0.364 -0.390 1.674 ----- RESID 10 (S): -3.507 0.276 -0.798 1.388 1.837 ----- RESID 11 (I): 1.736 0.156 -2.465 0.449 1.516 ----- RESID 12 (N): -1.502 0.477 0.572 -0.611 0.357 ----- RESID 13 (I): -1.748 0.137 -0.112 0.112 1.359 ----- RESID 14 (A): 6.102 0.323 -1.223 -0.291 -1.388 ----- RESID 15 (A): -0.363 0.045 ----- 0.789 1.064 ----- RESID 16 (P): ----- 0.165 1.895 -0.699 0.309 ----- RESID 17 (I): 1.979 0.253 -1.080 1.496 0.512 ----- RESID 18 (N): -0.534 0.406 1.140 -0.742 -0.945 ----- RESID 19 (Q): 1.222 0.016 0.061 -0.297 -0.712 ----- RESID 20 (V): 0.113 -0.268 -0.641 -0.527 -0.748 ----- RESID 21 (Y): -1.689 -0.504 1.098 0.894 0.164 ----- RESID 22 (A): -0.731 -0.182 -0.589 -0.009 0.077 ----- RESID 23 (L): -0.891 0.165 -1.446 1.060 0.562 ----- RESID 24 (V): 12.375 -0.198 -1.567 -0.379 -0.949 ----- RESID 25 (S): -7.696 -1.532 ----- -0.434 1.746 ----- RESID 26 (D): ----- 0.359 -1.648 -2.846 -4.240 ----- RESID 27 (I): 10.095 -0.513 4.571 -0.871 0.051 ----- RESID 28 (T): 0.576 0.719 1.119 1.673 -0.315 ----- RESID 29 (R): 1.419 0.804 ----- -2.977 2.409 ----- RESID 30 (T): ----- 1.593 0.169 3.604 0.894 ----- RESID 31 (G): -5.412 ----- 2.659 0.557 ----- ----- RESID 32 (E): -3.977 0.117 0.036 1.807 -0.319 ----- RESID 33 (W): -8.430 0.654 -0.781 -2.376 2.114 ----- RESID 34 (S): 1.345 0.081 ----- -2.122 -0.430 ----- RESID 35 (P): ----- -0.081 0.671 1.769 1.714 ----- RESID 36 (V): -6.005 0.027 -0.734 0.053 -0.927 ----- RESID 37 (C): 6.480 -0.307 -0.938 1.901 -4.687 ----- RESID 38 (E): 5.932 0.050 0.249 -0.593 1.565 ----- RESID 39 (K): -0.347 0.122 -0.731 1.033 1.423 ----- RESID 40 (C): 5.150 0.837 -0.006 -0.592 0.464 ----- RESID 41 (W): -2.683 0.400 -0.980 0.359 1.734 ----- RESID 42 (W): -1.485 -0.057 1.509 1.022 1.541 ----- RESID 43 (D): -0.302 0.317 -1.590 -1.649 -1.005 ----- RESID 44 (E): 1.360 0.242 -1.971 -1.850 0.858 ----- RESID 45 (D): -0.031 -0.068 -2.556 -0.380 -1.076 ----- RESID 46 (E): 0.981 0.190 -2.172 -0.302 0.468 ----- RESID 47 (G): -2.127 ----- ----- -0.775 ----- ----- RESID 48 (P): ----- -0.492 -2.616 0.390 -2.398 ----- RESID 49 (V): 3.920 -0.020 -0.218 1.007 1.056 ----- RESID 50 (V): -0.676 -0.583 0.407 2.409 0.865 ----- RESID 51 (G): -0.166 ----- 0.422 -0.281 ----- ----- RESID 52 (A): -0.497 0.018 2.119 1.606 2.844 ----- RESID 53 (H): 1.321 0.799 0.327 0.541 0.568 ----- RESID 54 (F): -5.717 0.019 -1.713 -0.347 2.093 ----- RESID 55 (T): -2.469 0.021 -1.948 -0.693 0.022 ----- RESID 56 (G): -2.493 ----- -0.991 0.156 ----- ----- RESID 57 (R): -2.532 0.346 -2.013 -0.296 1.716 ----- RESID 58 (N): 3.189 0.296 -0.028 -1.290 -1.906 ----- RESID 59 (V): -6.192 -0.066 1.050 2.298 2.276 ----- RESID 60 (T): -1.910 0.004 ----- 0.181 0.731 ----- RESID 61 (P): ----- -0.202 1.239 1.460 0.505 ----- RESID 62 (E): -4.778 -0.130 -0.079 1.739 -0.180 ----- RESID 63 (R): -2.758 -0.070 -0.285 1.660 -0.253 ----- RESID 64 (T): 4.070 0.747 0.919 -0.056 1.175 ----- RESID 65 (W): -1.283 0.261 -0.763 0.413 -0.694 ----- RESID 66 (E): 0.538 0.932 2.243 -0.449 0.867 ----- RESID 67 (T): -1.624 0.103 -1.072 -1.505 0.707 ----- RESID 68 (R): -3.036 0.587 0.759 -1.116 1.256 ----- RESID 69 (S): -0.779 0.824 -0.386 0.795 3.185 ----- RESID 70 (E): -7.668 0.362 0.224 -0.783 2.972 ----- RESID 71 (V): -1.344 0.122 1.158 1.081 0.720 ----- RESID 72 (I): -2.790 0.344 -0.262 -0.007 0.821 ----- RESID 73 (V): 2.266 -0.200 -1.541 0.898 -0.622 ----- RESID 74 (A): 0.746 0.268 -1.217 1.142 -2.280 ----- RESID 75 (E): 1.485 0.039 ----- -0.684 0.374 ----- RESID 76 (P): ----- -1.676 ----- 0.275 0.415 ----- RESID 77 (N): ----- 0.548 -1.370 1.277 -0.497 ----- RESID 78 (R): 0.201 0.286 1.196 1.163 0.513 ----- RESID 79 (C): 0.216 0.376 -0.736 -1.008 -2.546 ----- RESID 80 (F): 4.450 0.392 -0.656 0.860 0.932 ----- RESID 81 (G): 0.325 ----- -0.074 2.463 ----- ----- RESID 82 (W): -0.436 0.228 -2.438 2.893 1.583 ----- RESID 83 (S): -1.783 0.583 0.605 -2.594 1.287 ----- RESID 84 (V): -2.419 0.524 0.029 -2.072 2.824 ----- RESID 85 (T): -0.276 -0.269 -0.344 -0.936 -1.989 ----- RESID 86 (D): -4.506 -0.104 0.595 -0.633 0.568 ----- RESID 87 (G): -8.597 ----- 0.723 -0.445 ----- ----- RESID 88 (N): 4.420 -0.239 0.335 0.551 -1.760 ----- RESID 89 (V): -3.236 0.749 0.010 -2.175 3.642 ----- RESID 90 (K): -0.882 0.127 -0.884 -0.454 1.602 ----- RESID 91 (W): -1.959 -0.206 -1.226 -0.614 0.116 ----- RESID 92 (I): -6.519 0.343 1.742 0.342 3.032 ----- RESID 93 (Y): -1.231 0.555 -0.458 0.534 2.063 ----- RESID 94 (S): -2.676 0.699 -0.868 -0.845 1.612 ----- RESID 95 (M): -4.508 0.674 -2.393 0.440 1.637 ----- RESID 96 (E): -3.194 0.076 ----- -0.213 2.486 ----- RESID 97 (P): ----- 0.434 -0.067 0.184 1.283 ----- RESID 98 (L): -3.704 0.077 -1.103 0.306 1.302 ----- RESID 99 (E): 5.338 -0.395 0.493 1.807 -1.708 ----- RESID 100 (E): 1.760 -0.009 0.250 0.091 -1.356 ----- RESID 101 (G): 2.429 ----- 1.427 -0.508 ----- ----- RESID 102 (T): 3.582 -0.302 -1.136 1.371 1.099 ----- RESID 103 (V): -1.635 0.147 -0.084 -0.082 1.231 ----- RESID 104 (L): 2.916 0.441 -1.593 -0.989 2.179 ----- RESID 105 (T): 1.986 0.266 0.495 -0.028 1.293 ----- RESID 106 (E): -1.475 1.351 -1.473 -0.723 0.927 ----- RESID 107 (S): -1.666 0.275 -1.080 -1.341 0.236 ----- RESID 108 (W): 0.173 -0.214 1.258 -0.313 1.241 ----- RESID 109 (E): -1.055 0.233 -2.177 -0.600 2.115 ----- RESID 110 (F): 1.548 -0.067 2.287 -2.899 -1.933 ----- RESID 111 (T): -6.730 0.064 ----- 0.865 -2.966 ----- RESID 113 (K): ----- -0.049 0.491 ----- ----- ----- RESID 114 (G): 3.589 ----- ----- 0.286 ----- ----- RESID 115 (Q): -0.553 -0.342 -0.532 0.766 0.853 ----- RESID 116 (R): ----- -0.022 -0.934 1.006 0.499 ----- RESID 117 (F): -0.554 0.350 0.686 -0.654 0.225 ----- RESID 118 (F): 3.020 -0.139 0.451 0.562 0.835 ----- RESID 119 (H): 1.090 0.152 1.091 -0.099 -0.645 ----- RESID 120 (D): 0.835 -0.147 -0.268 0.719 -0.901 ----- RESID 121 (K): -0.295 -0.204 -0.629 -0.255 0.628 ----- RESID 122 (F): -5.264 0.248 0.864 -0.665 0.356 ----- RESID 123 (G): 3.667 ----- ----- 0.264 ----- ----- RESID 124 (D): ----- 0.166 -0.290 0.451 -0.144 ----- RESID 125 (K): -0.710 0.423 -1.145 -1.595 0.168 ----- RESID 126 (S): 0.097 -0.432 -0.333 1.581 0.302 ----- RESID 127 (I): 2.883 -0.010 0.669 1.181 -0.265 ----- RESID 128 (E): 1.469 0.066 0.747 0.506 0.635 ----- RESID 129 (E): -2.738 -0.015 1.611 0.409 0.150 ----- RESID 130 (I): 3.446 -0.065 0.188 2.207 0.340 ----- RESID 131 (E): 0.078 0.432 0.612 -0.602 -0.148 ----- RESID 132 (K): -1.159 0.091 1.435 0.726 0.219 ----- RESID 133 (R): 1.717 0.127 0.007 -0.724 -0.070 ----- RESID 134 (R): 1.739 -0.502 -0.860 0.268 0.714 ----- RESID 135 (L): -1.051 -0.050 1.009 -0.041 -0.170 ----- RESID 136 (A): -0.014 0.069 1.144 -0.024 0.220 ----- RESID 137 (A): 2.067 0.072 -0.342 0.828 -2.133 ----- RESID 138 (I): -2.062 0.331 0.476 0.158 0.121 ----- RESID 139 (T): -5.258 -0.071 0.996 -1.645 0.434 ----- RESID 140 (G): 0.485 ----- 0.880 0.137 ----- ----- RESID 141 (I): -0.314 -0.149 ----- 1.931 0.191 ----- RESID 142 (P): ----- -0.239 -0.067 1.021 0.057 ----- RESID 143 (E): -4.874 0.011 0.431 0.090 1.133 ----- RESID 144 (T): 2.066 0.184 -0.942 0.356 0.927 ----- RESID 145 (L): -1.081 -0.137 -0.048 0.332 -0.184 ----- RESID 146 (V): -0.829 -0.037 -0.454 -0.280 1.019 ----- RESID 147 (A): 0.673 0.161 0.670 0.322 0.697 ----- RESID 148 (I): 0.202 -0.286 -0.885 0.911 0.392 ----- RESID 149 (Q): -0.172 -0.165 -0.047 0.685 0.834 ----- RESID 150 (R): 0.439 -0.099 0.183 0.663 0.504 ----- RESID 151 (I): -1.117 -0.178 1.156 1.823 1.188 ----- RESID 152 (L): -2.977 0.187 -0.649 -0.973 1.509 ----- RESID 153 (E): -1.471 0.225 -0.876 -0.858 -0.274 ----- RESID 154 (V): 0.325 0.367 -0.226 -2.256 0.622 ----- RESID 155 (E): 2.477 -0.080 -1.444 0.804 0.446 ----- RESID 156 (L): 1.059 0.137 -0.610 -1.247 0.606 ----- RESID 157 (E): 1.474 -0.151 0.323 0.551 -0.444 ----- RESID 158 (H): -0.557 0.359 -0.078 -0.526 0.790 ----- RESID 159 (H): 1.014 0.037 ----- 0.394 -0.462 ----- DATA CS_STAT_INFO N RMS: 3.273 ppm Count: 142 Average Difference: 0.430 +/- 3.256 ppm DATA CS_STAT_INFO HA RMS: 0.428 ppm Count: 157 Average Difference: -0.118 +/- 0.413 ppm DATA CS_STAT_INFO C RMS: 1.165 ppm Count: 142 Average Difference: 0.130 +/- 1.162 ppm DATA CS_STAT_INFO CA RMS: 1.157 ppm Count: 156 Average Difference: -0.107 +/- 1.156 ppm DATA CS_STAT_INFO CB RMS: 1.429 ppm Count: 146 Average Difference: -0.472 +/- 1.353 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.400 4.400 4.361 0.039 RESID 2 (P): CA 62.400 62.400 63.496 -1.096 RESID 2 (P): CB 32.800 32.800 30.417 2.383 RESID 3 (K): HA 4.480 4.480 4.441 0.039 RESID 3 (K): C 176.600 176.600 176.382 0.218 RESID 3 (K): CA 55.900 55.900 55.505 0.395 RESID 3 (K): CB 34.200 34.200 33.270 0.930 RESID 4 (S): N 117.800 117.800 119.539 -1.739 RESID 4 (S): HA 4.220 4.220 4.028 0.192 RESID 4 (S): C 174.100 174.100 174.298 -0.198 RESID 4 (S): CA 59.700 59.700 60.908 -1.208 RESID 4 (S): CB 63.700 63.700 62.328 1.373 RESID 5 (L): N 124.700 124.700 120.550 4.150 RESID 5 (L): HA 4.800 4.800 4.141 0.659 RESID 5 (L): C 175.500 175.500 174.389 1.111 RESID 5 (L): CA 54.000 54.000 55.263 -1.263 RESID 5 (L): CB 43.200 43.200 40.330 2.870 RESID 6 (T): N 111.200 111.200 115.274 -4.074 RESID 6 (T): HA 5.620 5.620 4.761 0.859 RESID 6 (T): C 174.500 174.500 173.604 0.896 RESID 6 (T): CA 59.700 59.700 61.698 -1.998 RESID 6 (T): CB 73.000 73.000 71.860 1.140 RESID 7 (F): N 120.700 120.700 127.168 -6.468 RESID 7 (F): HA 4.750 4.750 4.951 -0.201 RESID 7 (F): C 172.100 172.100 173.062 -0.962 RESID 7 (F): CA 59.300 59.300 57.248 2.052 RESID 7 (F): CB 43.500 43.500 43.373 0.127 RESID 8 (E): N 122.100 122.100 122.390 -0.290 RESID 8 (E): HA 5.380 5.380 5.330 0.050 RESID 8 (E): C 172.500 172.500 174.202 -1.702 RESID 8 (E): CA 54.500 54.500 53.625 0.875 RESID 8 (E): CB 33.500 33.500 33.474 0.027 RESID 9 (D): N 117.400 117.400 120.053 -2.653 RESID 9 (D): HA 4.820 4.820 4.736 0.084 RESID 9 (D): C 173.500 173.500 173.944 -0.444 RESID 9 (D): CA 53.100 53.100 52.591 0.509 RESID 9 (D): CB 45.100 45.100 43.555 1.545 RESID 10 (S): N 113.600 113.600 116.698 -3.098 RESID 10 (S): HA 5.990 5.990 5.591 0.399 RESID 10 (S): C 172.600 172.600 173.220 -0.620 RESID 10 (S): CA 57.300 57.300 57.364 -0.064 RESID 10 (S): CB 68.100 68.100 65.823 2.277 RESID 11 (I): N 122.700 122.700 122.645 0.055 RESID 11 (I): HA 4.520 4.520 4.354 0.166 RESID 11 (I): C 171.300 171.300 173.251 -1.951 RESID 11 (I): CA 61.000 61.000 60.873 0.127 RESID 11 (I): CB 43.400 43.400 42.226 1.174 RESID 12 (N): N 124.600 124.600 124.567 0.033 RESID 12 (N): HA 5.280 5.280 4.976 0.304 RESID 12 (N): C 174.700 174.700 174.776 -0.076 RESID 12 (N): CA 52.300 52.300 52.497 -0.197 RESID 12 (N): CB 38.600 38.600 38.105 0.494 RESID 13 (I): N 122.900 122.900 125.191 -2.291 RESID 13 (I): HA 4.450 4.450 4.105 0.345 RESID 13 (I): C 175.300 175.300 174.855 0.445 RESID 13 (I): CA 60.300 60.300 61.031 -0.731 RESID 13 (I): CB 41.600 41.600 38.989 2.611 RESID 14 (A): N 136.600 136.600 130.776 5.824 RESID 14 (A): HA 4.700 4.700 4.487 0.213 RESID 14 (A): C 175.100 175.100 175.606 -0.506 RESID 14 (A): CA 51.000 51.000 51.295 -0.295 RESID 14 (A): CB 16.300 16.300 17.939 -1.639 RESID 15 (A): N 122.100 122.100 125.725 -3.625 RESID 15 (A): HA 4.760 4.760 4.715 0.045 RESID 15 (A): CA 50.000 50.000 50.171 -0.171 RESID 15 (A): CB 21.100 21.100 19.970 1.130 RESID 16 (P): HA 4.610 4.610 4.560 0.050 RESID 16 (P): C 179.200 179.200 177.520 1.680 RESID 16 (P): CA 62.100 62.100 62.964 -0.864 RESID 16 (P): CB 33.100 33.100 32.751 0.349 RESID 17 (I): N 124.400 124.400 123.581 0.819 RESID 17 (I): HA 3.990 3.990 3.712 0.278 RESID 17 (I): C 175.800 175.800 176.662 -0.862 RESID 17 (I): CA 65.700 65.700 64.721 0.979 RESID 17 (I): CB 38.700 38.700 38.303 0.397 RESID 18 (N): N 117.200 117.200 117.159 0.041 RESID 18 (N): HA 4.690 4.690 4.329 0.361 RESID 18 (N): C 178.700 178.700 177.325 1.375 RESID 18 (N): CA 55.800 55.800 56.492 -0.692 RESID 18 (N): CB 37.100 37.100 37.901 -0.802 RESID 19 (Q): N 120.300 120.300 120.019 0.281 RESID 19 (Q): HA 4.120 4.120 4.111 0.009 RESID 19 (Q): C 178.500 178.500 178.349 0.151 RESID 19 (Q): CA 58.300 58.300 58.199 0.101 RESID 19 (Q): CB 28.300 28.300 28.421 -0.121 RESID 20 (V): N 120.300 120.300 120.567 -0.267 RESID 20 (V): HA 3.450 3.450 3.586 -0.136 RESID 20 (V): C 177.500 177.500 177.769 -0.269 RESID 20 (V): CA 66.200 66.200 66.552 -0.352 RESID 20 (V): CB 30.900 30.900 31.671 -0.771 RESID 21 (Y): N 118.800 118.800 121.303 -2.503 RESID 21 (Y): HA 3.580 3.580 4.197 -0.617 RESID 21 (Y): C 177.800 177.800 177.122 0.678 RESID 21 (Y): CA 62.900 62.900 61.285 1.615 RESID 21 (Y): CB 38.400 38.400 38.353 0.047 RESID 22 (A): N 120.400 120.400 121.460 -1.060 RESID 22 (A): HA 3.760 3.760 3.922 -0.162 RESID 22 (A): C 178.000 178.000 178.439 -0.439 RESID 22 (A): CA 54.700 54.700 54.803 -0.103 RESID 22 (A): CB 18.500 18.500 18.420 0.080 RESID 23 (L): N 116.400 116.400 116.240 0.160 RESID 23 (L): HA 4.230 4.230 4.252 -0.022 RESID 23 (L): C 177.200 177.200 179.113 -1.913 RESID 23 (L): CA 58.000 58.000 55.596 2.404 RESID 23 (L): CB 42.400 42.400 41.103 1.297 RESID 24 (V): N 128.600 128.600 121.157 7.443 RESID 24 (V): HA 3.360 3.360 3.604 -0.244 RESID 24 (V): C 175.200 175.200 177.453 -2.253 RESID 24 (V): CA 64.300 64.300 65.886 -1.586 RESID 24 (V): CB 30.800 30.800 31.902 -1.102 RESID 25 (S): N 108.500 108.500 115.615 -7.115 RESID 25 (S): HA 2.520 2.520 4.049 -1.529 RESID 25 (S): CA 58.200 58.200 57.136 1.063 RESID 25 (S): CB 63.600 63.600 61.182 2.418 RESID 26 (D): HA 4.910 4.910 4.382 0.528 RESID 26 (D): C 175.500 175.500 177.839 -2.339 RESID 26 (D): CA 51.200 51.200 56.709 -5.509 RESID 26 (D): CB 38.100 38.100 41.143 -3.043 RESID 27 (I): N 123.500 123.500 117.593 5.907 RESID 27 (I): HA 3.390 3.390 3.841 -0.451 RESID 27 (I): C 178.900 178.900 176.260 2.640 RESID 27 (I): CA 61.700 61.700 63.249 -1.550 RESID 27 (I): CB 36.600 36.600 38.135 -1.535 RESID 28 (T): N 112.500 112.500 114.200 -1.700 RESID 28 (T): HA 4.350 4.350 4.273 0.077 RESID 28 (T): C 176.500 176.500 173.539 2.961 RESID 28 (T): CA 64.000 64.000 61.283 2.717 RESID 28 (T): CB 68.600 68.600 66.926 1.674 RESID 29 (R): N 121.100 121.100 122.782 -1.682 RESID 29 (R): HA 4.280 4.280 4.665 -0.385 RESID 29 (R): CA 56.200 56.200 54.591 1.609 RESID 29 (R): CB 30.600 30.600 34.182 -3.582 RESID 30 (T): HA 5.870 5.870 4.194 1.676 RESID 30 (T): C 174.000 174.000 175.370 -1.370 RESID 30 (T): CA 66.000 66.000 62.866 3.134 RESID 30 (T): CB 69.400 69.400 68.495 0.905 RESID 31 (G): N 106.200 106.200 114.220 -8.020 RESID 31 (G): C 175.200 175.200 173.985 1.215 RESID 31 (G): CA 46.200 46.200 45.315 0.885 RESID 32 (E): N 118.400 118.400 118.726 -0.326 RESID 32 (E): HA 3.970 3.970 3.976 -0.006 RESID 32 (E): C 177.500 177.500 175.995 1.505 RESID 32 (E): CA 58.800 58.800 57.117 1.683 RESID 32 (E): CB 29.800 29.800 28.720 1.080 RESID 33 (W): N 113.200 113.200 119.413 -6.213 RESID 33 (W): HA 4.940 4.940 4.316 0.624 RESID 33 (W): C 175.300 175.300 175.629 -0.329 RESID 33 (W): CA 56.400 56.400 57.412 -1.012 RESID 33 (W): CB 30.600 30.600 27.267 3.333 RESID 34 (S): N 118.600 118.600 112.257 6.343 RESID 34 (S): HA 4.930 4.930 4.229 0.701 RESID 34 (S): CA 54.700 54.700 57.868 -3.168 RESID 34 (S): CB 63.000 63.000 63.106 -0.106 RESID 35 (P): HA 4.460 4.460 4.380 0.080 RESID 35 (P): C 177.100 177.100 177.425 -0.325 RESID 35 (P): CA 64.500 64.500 63.189 1.311 RESID 35 (P): CB 32.300 32.300 31.674 0.626 RESID 36 (V): N 113.900 113.900 119.714 -5.814 RESID 36 (V): HA 4.100 4.100 3.967 0.133 RESID 36 (V): C 174.200 174.200 176.101 -1.901 RESID 36 (V): CA 62.900 62.900 63.751 -0.850 RESID 36 (V): CB 32.500 32.500 31.906 0.594 RESID 37 (C): N 121.000 121.000 120.578 0.422 RESID 37 (C): HA 4.460 4.460 4.300 0.160 RESID 37 (C): C 173.600 173.600 175.598 -1.998 RESID 37 (C): CA 58.500 58.500 60.083 -1.583 RESID 37 (C): CB 27.000 27.000 26.565 0.435 RESID 38 (E): N 129.300 129.300 127.948 1.352 RESID 38 (E): HA 4.140 4.140 4.084 0.056 RESID 38 (E): C 176.500 176.500 176.349 0.151 RESID 38 (E): CA 57.900 57.900 58.330 -0.430 RESID 38 (E): CB 31.800 31.800 30.091 1.708 RESID 39 (K): N 117.100 117.100 116.452 0.648 RESID 39 (K): HA 4.470 4.470 4.303 0.167 RESID 39 (K): C 173.600 173.600 173.690 -0.090 RESID 39 (K): CA 55.800 55.800 55.402 0.398 RESID 39 (K): CB 36.500 36.500 35.347 1.153 RESID 40 (C): N 125.100 125.100 121.629 3.471 RESID 40 (C): HA 5.410 5.410 4.462 0.948 RESID 40 (C): C 173.000 173.000 173.248 -0.248 RESID 40 (C): CA 57.100 57.100 57.913 -0.813 RESID 40 (C): CB 30.100 30.100 28.765 1.335 RESID 41 (W): N 124.300 124.300 129.207 -4.907 RESID 41 (W): HA 4.830 4.830 4.835 -0.005 RESID 41 (W): C 174.100 174.100 174.690 -0.590 RESID 41 (W): CA 56.300 56.300 56.208 0.092 RESID 41 (W): CB 32.400 32.400 30.501 1.899 RESID 42 (W): N 123.700 123.700 121.868 1.832 RESID 42 (W): HA 4.830 4.830 4.893 -0.063 RESID 42 (W): C 178.200 178.200 176.633 1.567 RESID 42 (W): CA 57.000 57.000 55.986 1.014 RESID 42 (W): CB 31.600 31.600 32.771 -1.171 RESID 43 (D): N 124.400 124.400 122.162 2.238 RESID 43 (D): HA 4.680 4.680 3.878 0.802 RESID 43 (D): C 176.300 176.300 178.144 -1.844 RESID 43 (D): CA 56.300 56.300 56.567 -0.267 RESID 43 (D): CB 40.300 40.300 40.688 -0.389 RESID 44 (E): N 119.400 119.400 119.860 -0.460 RESID 44 (E): HA 4.270 4.270 4.033 0.237 RESID 44 (E): C 176.500 176.500 177.191 -0.691 RESID 44 (E): CA 57.600 57.600 58.470 -0.870 RESID 44 (E): CB 30.200 30.200 29.361 0.839 RESID 45 (D): N 118.300 118.300 117.560 0.740 RESID 45 (D): HA 4.480 4.480 4.575 -0.095 RESID 45 (D): C 175.900 175.900 176.247 -0.347 RESID 45 (D): CA 56.000 56.000 55.175 0.825 RESID 45 (D): CB 40.200 40.200 41.493 -1.293 RESID 46 (E): N 118.200 118.200 118.305 -0.105 RESID 46 (E): HA 4.460 4.460 4.514 -0.054 RESID 46 (E): C 175.200 175.200 176.610 -1.410 RESID 46 (E): CA 56.600 56.600 54.901 1.698 RESID 46 (E): CB 30.800 30.800 31.600 -0.800 RESID 47 (G): N 106.400 106.400 109.712 -3.312 RESID 47 (G): CA 43.600 43.600 43.702 -0.102 RESID 48 (P): HA 4.590 4.590 4.865 -0.275 RESID 48 (P): C 173.400 173.400 175.917 -2.517 RESID 48 (P): CA 63.100 63.100 62.733 0.366 RESID 48 (P): CB 29.100 29.100 31.771 -2.671 RESID 49 (V): N 121.900 121.900 118.846 3.054 RESID 49 (V): HA 4.610 4.610 4.598 0.012 RESID 49 (V): C 175.100 175.100 175.659 -0.559 RESID 49 (V): CA 59.300 59.300 58.527 0.773 RESID 49 (V): CB 35.500 35.500 34.269 1.231 RESID 50 (V): N 121.700 121.700 123.154 -1.454 RESID 50 (V): HA 3.300 3.300 4.053 -0.753 RESID 50 (V): C 177.400 177.400 177.273 0.127 RESID 50 (V): CA 66.200 66.200 63.996 2.204 RESID 50 (V): CB 31.300 31.300 30.644 0.656 RESID 51 (G): N 115.800 115.800 116.910 -1.110 RESID 51 (G): C 174.200 174.200 173.639 0.561 RESID 51 (G): CA 44.600 44.600 45.031 -0.430 RESID 52 (A): N 123.000 123.000 125.505 -2.505 RESID 52 (A): HA 4.550 4.550 4.559 -0.009 RESID 52 (A): C 177.300 177.300 175.731 1.569 RESID 52 (A): CA 52.800 52.800 53.160 -0.360 RESID 52 (A): CB 23.100 23.100 19.538 3.562 RESID 53 (H): N 115.900 115.900 118.254 -2.354 RESID 53 (H): HA 6.020 6.020 5.688 0.332 RESID 53 (H): C 174.200 174.200 173.109 1.091 RESID 53 (H): CA 55.200 55.200 53.055 2.145 RESID 53 (H): CB 32.100 32.100 30.789 1.311 RESID 54 (F): N 115.800 115.800 122.912 -7.112 RESID 54 (F): HA 5.150 5.150 4.735 0.415 RESID 54 (F): C 172.600 172.600 174.091 -1.491 RESID 54 (F): CA 55.500 55.500 56.765 -1.265 RESID 54 (F): CB 41.700 41.700 43.779 -2.079 RESID 55 (T): N 118.300 118.300 113.435 4.865 RESID 55 (T): HA 4.770 4.770 5.073 -0.303 RESID 55 (T): C 171.800 171.800 174.621 -2.821 RESID 55 (T): CA 61.000 61.000 60.233 0.768 RESID 55 (T): CB 70.200 70.200 70.403 -0.203 RESID 56 (G): N 110.500 110.500 112.038 -1.538 RESID 56 (G): C 171.100 171.100 172.507 -1.407 RESID 56 (G): CA 44.300 44.300 43.992 0.308 RESID 57 (R): N 123.800 123.800 126.827 -3.027 RESID 57 (R): HA 4.660 4.660 4.195 0.465 RESID 57 (R): C 172.900 172.900 174.941 -2.041 RESID 57 (R): CA 55.300 55.300 53.901 1.399 RESID 57 (R): CB 32.500 32.500 30.218 2.282 RESID 58 (N): N 127.200 127.200 124.549 2.651 RESID 58 (N): HA 5.060 5.060 4.778 0.282 RESID 58 (N): C 173.100 173.100 173.325 -0.225 RESID 58 (N): CA 51.900 51.900 53.187 -1.287 RESID 58 (N): CB 38.800 38.800 40.538 -1.738 RESID 59 (V): N 121.400 121.400 125.742 -4.342 RESID 59 (V): HA 4.680 4.680 4.421 0.259 RESID 59 (V): C 175.100 175.100 174.131 0.969 RESID 59 (V): CA 62.400 62.400 61.216 1.184 RESID 59 (V): CB 35.800 35.800 34.181 1.619 RESID 60 (T): N 118.000 118.000 119.479 -1.479 RESID 60 (T): HA 5.000 5.000 5.119 -0.119 RESID 60 (T): CA 58.900 58.900 58.344 0.556 RESID 60 (T): CB 70.200 70.200 70.424 -0.224 RESID 61 (P): HA 4.280 4.280 4.343 -0.063 RESID 61 (P): C 177.700 177.700 177.494 0.206 RESID 61 (P): CA 65.500 65.500 64.744 0.756 RESID 61 (P): CB 31.800 31.800 31.837 -0.037 RESID 62 (E): N 111.700 111.700 116.767 -5.067 RESID 62 (E): HA 4.280 4.280 4.248 0.032 RESID 62 (E): C 176.500 176.500 176.865 -0.365 RESID 62 (E): CA 57.600 57.600 56.442 1.158 RESID 62 (E): CB 31.000 31.000 30.276 0.724 RESID 63 (R): N 118.000 118.000 119.755 -1.755 RESID 63 (R): HA 4.690 4.690 4.734 -0.044 RESID 63 (R): C 174.000 174.000 174.392 -0.392 RESID 63 (R): CA 56.700 56.700 54.995 1.705 RESID 63 (R): CB 33.700 33.700 33.761 -0.061 RESID 64 (T): N 120.700 120.700 119.757 0.943 RESID 64 (T): HA 5.780 5.780 4.949 0.831 RESID 64 (T): C 174.000 174.000 172.826 1.174 RESID 64 (T): CA 61.600 61.600 62.089 -0.489 RESID 64 (T): CB 71.700 71.700 69.731 1.969 RESID 65 (W): N 128.000 128.000 128.268 -0.268 RESID 65 (W): HA 5.170 5.170 4.784 0.386 RESID 65 (W): C 172.800 172.800 174.243 -1.443 RESID 65 (W): CA 57.300 57.300 56.980 0.320 RESID 65 (W): CB 32.900 32.900 33.371 -0.471 RESID 66 (E): N 120.800 120.800 123.654 -2.854 RESID 66 (E): HA 5.590 5.590 4.770 0.820 RESID 66 (E): C 177.300 177.300 175.534 1.766 RESID 66 (E): CA 54.200 54.200 55.002 -0.802 RESID 66 (E): CB 32.700 32.700 30.967 1.733 RESID 67 (T): N 113.700 113.700 113.773 -0.073 RESID 67 (T): HA 4.750 4.750 4.779 -0.029 RESID 67 (T): C 173.300 173.300 174.376 -1.076 RESID 67 (T): CA 59.500 59.500 60.718 -1.218 RESID 67 (T): CB 71.500 71.500 70.358 1.142 RESID 68 (R): N 125.300 125.300 129.388 -4.088 RESID 68 (R): HA 4.860 4.860 4.453 0.407 RESID 68 (R): C 175.700 175.700 175.131 0.569 RESID 68 (R): CA 55.000 55.000 55.219 -0.219 RESID 68 (R): CB 31.700 31.700 30.040 1.661 RESID 69 (S): N 122.000 122.000 123.699 -1.699 RESID 69 (S): HA 5.570 5.570 4.789 0.781 RESID 69 (S): C 172.200 172.200 172.512 -0.312 RESID 69 (S): CA 58.000 58.000 58.203 -0.203 RESID 69 (S): CB 66.700 66.700 63.318 3.382 RESID 70 (E): N 121.900 121.900 128.260 -6.360 RESID 70 (E): HA 5.200 5.200 4.723 0.477 RESID 70 (E): C 176.000 176.000 176.017 -0.017 RESID 70 (E): CA 53.600 53.600 54.614 -1.014 RESID 70 (E): CB 34.700 34.700 31.519 3.181 RESID 71 (V): N 126.600 126.600 128.456 -1.856 RESID 71 (V): HA 4.250 4.250 4.201 0.049 RESID 71 (V): C 177.600 177.600 176.212 1.388 RESID 71 (V): CA 64.800 64.800 63.458 1.342 RESID 71 (V): CB 32.200 32.200 31.109 1.091 RESID 72 (I): N 123.200 123.200 125.707 -2.507 RESID 72 (I): HA 4.730 4.730 4.395 0.335 RESID 72 (I): C 175.200 175.200 175.779 -0.579 RESID 72 (I): CA 62.000 62.000 62.504 -0.504 RESID 72 (I): CB 39.600 39.600 38.812 0.788 RESID 73 (V): N 121.700 121.700 119.078 2.622 RESID 73 (V): HA 4.200 4.200 4.521 -0.321 RESID 73 (V): C 172.000 172.000 173.236 -1.236 RESID 73 (V): CA 62.100 62.100 60.883 1.217 RESID 73 (V): CB 34.700 34.700 35.145 -0.445 RESID 74 (A): N 131.100 131.100 129.951 1.149 RESID 74 (A): HA 5.320 5.320 5.124 0.196 RESID 74 (A): C 174.900 174.900 175.871 -0.971 RESID 74 (A): CA 52.700 52.700 51.504 1.196 RESID 74 (A): CB 18.300 18.300 21.163 -2.863 RESID 75 (E): N 126.100 126.100 123.871 2.229 RESID 75 (E): HA 4.970 4.970 4.981 -0.011 RESID 75 (E): CA 52.100 52.100 52.631 -0.531 RESID 75 (E): CB 31.300 31.300 31.101 0.199 RESID 76 (P): HA 2.620 2.620 4.236 -1.616 RESID 76 (P): CA 63.900 63.900 64.220 -0.320 RESID 76 (P): CB 31.900 31.900 30.982 0.918 RESID 77 (N): HA 3.760 3.760 4.275 -0.515 RESID 77 (N): C 172.700 172.700 176.179 -3.479 RESID 77 (N): CA 55.100 55.100 55.628 -0.528 RESID 77 (N): CB 36.900 36.900 37.054 -0.154 RESID 78 (R): N 115.300 115.300 120.042 -4.742 RESID 78 (R): HA 4.900 4.900 4.592 0.308 RESID 78 (R): C 176.000 176.000 175.322 0.678 RESID 78 (R): CA 58.300 58.300 57.338 0.962 RESID 78 (R): CB 34.000 34.000 31.480 2.520 RESID 79 (C): N 117.700 117.700 116.175 1.525 RESID 79 (C): HA 5.670 5.670 5.003 0.667 RESID 79 (C): C 172.200 172.200 172.682 -0.482 RESID 79 (C): CA 58.200 58.200 58.461 -0.261 RESID 79 (C): CB 29.500 29.500 28.118 1.382 RESID 80 (F): N 129.500 129.500 129.763 -0.263 RESID 80 (F): HA 5.520 5.520 5.183 0.337 RESID 80 (F): C 173.400 173.400 174.036 -0.636 RESID 80 (F): CA 57.900 57.900 56.581 1.319 RESID 80 (F): CB 43.800 43.800 41.513 2.287 RESID 81 (G): N 114.500 114.500 115.580 -1.080 RESID 81 (G): C 171.900 171.900 171.948 -0.048 RESID 81 (G): CA 46.600 46.600 44.910 1.690 RESID 82 (W): N 121.700 121.700 123.590 -1.890 RESID 82 (W): HA 5.790 5.790 5.413 0.377 RESID 82 (W): C 171.500 171.500 173.847 -2.347 RESID 82 (W): CA 57.400 57.400 54.045 3.354 RESID 82 (W): CB 33.900 33.900 31.947 1.953 RESID 83 (S): N 113.600 113.600 115.331 -1.731 RESID 83 (S): HA 5.680 5.680 5.230 0.450 RESID 83 (S): C 174.500 174.500 174.204 0.296 RESID 83 (S): CA 54.800 54.800 56.269 -1.469 RESID 83 (S): CB 66.700 66.700 64.497 2.203 RESID 84 (V): N 125.400 125.400 129.977 -4.577 RESID 84 (V): HA 4.850 4.850 4.933 -0.083 RESID 84 (V): C 176.500 176.500 176.784 -0.284 RESID 84 (V): CA 61.400 61.400 62.768 -1.368 RESID 84 (V): CB 34.600 34.600 31.948 2.652 RESID 85 (T): N 120.300 120.300 117.135 3.165 RESID 85 (T): HA 3.720 3.720 4.071 -0.351 RESID 85 (T): C 173.500 173.500 173.948 -0.448 RESID 85 (T): CA 62.900 62.900 63.381 -0.481 RESID 85 (T): CB 66.600 66.600 68.038 -1.438 RESID 86 (D): N 119.000 119.000 122.395 -3.395 RESID 86 (D): HA 4.220 4.220 4.405 -0.185 RESID 86 (D): C 177.100 177.100 176.554 0.546 RESID 86 (D): CA 54.700 54.700 53.998 0.702 RESID 86 (D): CB 39.700 39.700 38.607 1.093 RESID 87 (G): N 103.400 103.400 108.554 -5.154 RESID 87 (G): C 175.000 175.000 174.332 0.668 RESID 87 (G): CA 45.600 45.600 45.603 -0.003 RESID 88 (N): N 122.300 122.300 118.346 3.954 RESID 88 (N): HA 4.110 4.110 4.893 -0.783 RESID 88 (N): C 174.500 174.500 174.223 0.277 RESID 88 (N): CA 55.600 55.600 53.858 1.742 RESID 88 (N): CB 38.200 38.200 41.180 -2.980 RESID 89 (V): N 115.700 115.700 119.450 -3.750 RESID 89 (V): HA 4.830 4.830 4.321 0.509 RESID 89 (V): C 174.700 174.700 174.481 0.219 RESID 89 (V): CA 59.600 59.600 61.286 -1.686 RESID 89 (V): CB 37.000 37.000 34.183 2.817 RESID 90 (K): N 123.600 123.600 124.095 -0.495 RESID 90 (K): HA 5.010 5.010 4.802 0.208 RESID 90 (K): C 174.100 174.100 174.933 -0.833 RESID 90 (K): CA 54.900 54.900 55.132 -0.232 RESID 90 (K): CB 36.300 36.300 35.479 0.821 RESID 91 (W): N 124.600 124.600 123.862 0.738 RESID 91 (W): HA 5.100 5.100 4.899 0.201 RESID 91 (W): C 174.600 174.600 174.259 0.341 RESID 91 (W): CA 54.900 54.900 56.098 -1.198 RESID 91 (W): CB 30.800 30.800 30.920 -0.120 RESID 92 (I): N 118.000 118.000 122.688 -4.688 RESID 92 (I): HA 4.560 4.560 4.350 0.210 RESID 92 (I): C 176.300 176.300 174.412 1.888 RESID 92 (I): CA 60.800 60.800 58.899 1.901 RESID 92 (I): CB 42.100 42.100 37.846 4.254 RESID 93 (Y): N 127.700 127.700 128.542 -0.842 RESID 93 (Y): HA 5.850 5.850 5.006 0.844 RESID 93 (Y): C 175.300 175.300 175.198 0.102 RESID 93 (Y): CA 57.100 57.100 56.926 0.174 RESID 93 (Y): CB 40.800 40.800 39.360 1.440 RESID 94 (S): N 117.900 117.900 118.448 -0.548 RESID 94 (S): HA 5.510 5.510 5.076 0.434 RESID 94 (S): C 172.700 172.700 173.466 -0.766 RESID 94 (S): CA 57.300 57.300 56.901 0.399 RESID 94 (S): CB 65.600 65.600 64.048 1.552 RESID 95 (M): N 119.600 119.600 128.032 -8.432 RESID 95 (M): HA 5.840 5.840 5.340 0.500 RESID 95 (M): C 173.800 173.800 174.914 -1.114 RESID 95 (M): CA 54.200 54.200 54.942 -0.742 RESID 95 (M): CB 37.400 37.400 36.442 0.958 RESID 96 (E): N 119.100 119.100 125.041 -5.941 RESID 96 (E): HA 4.970 4.970 4.867 0.103 RESID 96 (E): CA 52.900 52.900 53.193 -0.293 RESID 96 (E): CB 33.000 33.000 30.751 2.249 RESID 97 (P): HA 4.820 4.820 4.649 0.171 RESID 97 (P): C 176.300 176.300 176.165 0.135 RESID 97 (P): CA 63.100 63.100 62.626 0.474 RESID 97 (P): CB 32.700 32.700 31.286 1.414 RESID 98 (L): N 122.900 122.900 125.257 -2.357 RESID 98 (L): HA 4.530 4.530 4.380 0.150 RESID 98 (L): C 176.200 176.200 178.869 -2.669 RESID 98 (L): CA 54.200 54.200 54.523 -0.323 RESID 98 (L): CB 44.100 44.100 42.406 1.694 RESID 99 (E): N 124.700 124.700 120.377 4.323 RESID 99 (E): HA 3.860 3.860 4.129 -0.269 RESID 99 (E): C 176.900 176.900 176.540 0.360 RESID 99 (E): CA 59.500 59.500 58.176 1.324 RESID 99 (E): CB 28.000 28.000 29.627 -1.627 RESID 100 (E): N 118.200 118.200 116.274 1.926 RESID 100 (E): HA 4.430 4.430 4.456 -0.026 RESID 100 (E): C 176.200 176.200 176.356 -0.156 RESID 100 (E): CA 56.400 56.400 55.739 0.661 RESID 100 (E): CB 29.900 29.900 30.394 -0.494 RESID 101 (G): N 110.100 110.100 108.567 1.533 RESID 101 (G): C 174.100 174.100 172.980 1.120 RESID 101 (G): CA 45.000 45.000 45.419 -0.419 RESID 102 (T): N 120.200 120.200 116.490 3.710 RESID 102 (T): HA 4.850 4.850 4.942 -0.092 RESID 102 (T): C 172.700 172.700 173.110 -0.410 RESID 102 (T): CA 63.700 63.700 62.100 1.600 RESID 102 (T): CB 73.600 73.600 72.563 1.037 RESID 103 (V): N 125.600 125.600 127.145 -1.545 RESID 103 (V): HA 4.910 4.910 4.383 0.527 RESID 103 (V): C 175.000 175.000 175.198 -0.198 RESID 103 (V): CA 61.300 61.300 62.359 -1.059 RESID 103 (V): CB 32.700 32.700 31.888 0.812 RESID 104 (L): N 133.900 133.900 131.295 2.605 RESID 104 (L): HA 5.140 5.140 4.838 0.302 RESID 104 (L): C 173.800 173.800 175.412 -1.612 RESID 104 (L): CA 53.300 53.300 54.570 -1.270 RESID 104 (L): CB 46.100 46.100 42.661 3.439 RESID 105 (T): N 124.400 124.400 123.993 0.407 RESID 105 (T): HA 5.210 5.210 5.035 0.175 RESID 105 (T): C 173.500 173.500 173.444 0.056 RESID 105 (T): CA 61.500 61.500 61.198 0.302 RESID 105 (T): CB 71.100 71.100 69.910 1.190 RESID 106 (E): N 126.900 126.900 127.539 -0.639 RESID 106 (E): HA 5.360 5.360 4.915 0.445 RESID 106 (E): C 173.400 173.400 175.431 -2.031 RESID 106 (E): CA 54.400 54.400 53.859 0.541 RESID 106 (E): CB 32.000 32.000 31.198 0.802 RESID 107 (S): N 120.800 120.800 116.294 4.506 RESID 107 (S): HA 5.470 5.470 4.634 0.836 RESID 107 (S): C 171.600 171.600 172.975 -1.375 RESID 107 (S): CA 56.000 56.000 57.800 -1.800 RESID 107 (S): CB 66.700 66.700 64.428 2.272 RESID 108 (W): N 124.600 124.600 130.896 -6.296 RESID 108 (W): HA 4.680 4.680 5.031 -0.351 RESID 108 (W): C 175.000 175.000 174.394 0.606 RESID 108 (W): CA 55.900 55.900 55.426 0.474 RESID 108 (W): CB 33.600 33.600 31.556 2.044 RESID 109 (E): N 127.200 127.200 129.637 -2.437 RESID 109 (E): HA 4.500 4.500 3.980 0.520 RESID 109 (E): C 172.300 172.300 174.065 -1.765 RESID 109 (E): CA 54.100 54.100 54.764 -0.664 RESID 109 (E): CB 32.900 32.900 32.976 -0.076 RESID 110 (F): N 129.400 129.400 128.461 0.939 RESID 110 (F): HA 4.690 4.690 4.817 -0.127 RESID 110 (F): C 177.100 177.100 175.011 2.089 RESID 110 (F): CA 54.000 54.000 57.473 -3.473 RESID 110 (F): CB 38.500 38.500 41.361 -2.861 RESID 111 (T): N 117.800 117.800 117.453 0.347 RESID 111 (T): HA 4.510 4.510 4.673 -0.163 RESID 111 (T): CA 61.800 61.800 58.350 3.450 RESID 111 (T): CB 66.100 66.100 69.361 -3.261 RESID 113 (K): HA 3.990 3.990 3.952 0.038 RESID 113 (K): C 179.200 179.200 178.424 0.776 RESID 114 (G): N 110.100 110.100 106.638 3.462 RESID 114 (G): CA 47.100 47.100 46.992 0.108 RESID 115 (Q): N 121.100 121.100 121.059 0.041 RESID 115 (Q): HA 4.010 4.010 4.411 -0.401 RESID 115 (Q): C 178.000 178.000 178.896 -0.896 RESID 115 (Q): CA 59.900 59.900 58.517 1.383 RESID 115 (Q): CB 29.400 29.400 28.478 0.922 RESID 116 (R): HA 4.140 4.140 4.161 -0.021 RESID 116 (R): C 177.900 177.900 178.385 -0.485 RESID 116 (R): CA 59.500 59.500 58.611 0.889 RESID 116 (R): CB 30.000 30.000 29.575 0.425 RESID 117 (F): N 120.800 120.800 120.854 -0.054 RESID 117 (F): HA 4.470 4.470 4.300 0.170 RESID 117 (F): C 178.100 178.100 177.623 0.477 RESID 117 (F): CA 61.200 61.200 61.062 0.138 RESID 117 (F): CB 39.000 39.000 38.844 0.156 RESID 118 (F): N 119.600 119.600 114.862 4.738 RESID 118 (F): HA 4.230 4.230 4.295 -0.065 RESID 118 (F): C 178.500 178.500 178.028 0.472 RESID 118 (F): CA 62.300 62.300 59.984 2.316 RESID 118 (F): CB 39.200 39.200 37.821 1.379 RESID 119 (H): N 120.900 120.900 120.674 0.226 RESID 119 (H): HA 4.620 4.620 4.962 -0.342 RESID 119 (H): C 178.500 178.500 177.408 1.092 RESID 119 (H): CA 59.900 59.900 58.646 1.254 RESID 119 (H): CB 29.700 29.700 30.500 -0.800 RESID 120 (D): N 120.400 120.400 120.094 0.306 RESID 120 (D): HA 4.330 4.330 4.250 0.080 RESID 120 (D): C 177.500 177.500 177.788 -0.288 RESID 120 (D): CA 57.200 57.200 56.769 0.431 RESID 120 (D): CB 40.500 40.500 40.720 -0.220 RESID 121 (K): N 118.100 118.100 118.849 -0.749 RESID 121 (K): HA 3.810 3.810 3.807 0.003 RESID 121 (K): C 178.200 178.200 177.093 1.107 RESID 121 (K): CA 58.100 58.100 57.594 0.506 RESID 121 (K): CB 33.200 33.200 32.779 0.421 RESID 122 (F): N 112.800 112.800 117.798 -4.998 RESID 122 (F): HA 4.680 4.680 4.722 -0.042 RESID 122 (F): C 177.600 177.600 175.999 1.601 RESID 122 (F): CA 58.100 58.100 56.331 1.769 RESID 122 (F): CB 40.000 40.000 39.130 0.870 RESID 123 (G): N 112.200 112.200 110.521 1.679 RESID 123 (G): CA 47.300 47.300 46.621 0.679 RESID 124 (D): HA 4.580 4.580 4.565 0.015 RESID 124 (D): C 177.700 177.700 177.837 -0.137 RESID 124 (D): CA 56.800 56.800 57.351 -0.551 RESID 124 (D): CB 40.100 40.100 40.690 -0.590 RESID 125 (K): N 118.400 118.400 118.750 -0.350 RESID 125 (K): HA 4.670 4.670 4.458 0.212 RESID 125 (K): C 177.100 177.100 177.811 -0.711 RESID 125 (K): CA 56.000 56.000 57.230 -1.230 RESID 125 (K): CB 32.300 32.300 31.622 0.678 RESID 126 (S): N 116.600 116.600 117.405 -0.805 RESID 126 (S): HA 3.830 3.830 4.391 -0.561 RESID 126 (S): C 175.700 175.700 175.943 -0.243 RESID 126 (S): CA 62.700 62.700 61.812 0.888 RESID 126 (S): CB 63.000 63.000 62.668 0.332 RESID 127 (I): N 122.300 122.300 120.417 1.883 RESID 127 (I): HA 3.810 3.810 3.714 0.096 RESID 127 (I): C 178.500 178.500 177.586 0.914 RESID 127 (I): CA 65.000 65.000 65.220 -0.220 RESID 127 (I): CB 36.800 36.800 37.529 -0.730 RESID 128 (E): N 120.500 120.500 119.459 1.041 RESID 128 (E): HA 4.100 4.100 4.018 0.082 RESID 128 (E): C 179.400 179.400 179.324 0.076 RESID 128 (E): CA 59.300 59.300 59.245 0.055 RESID 128 (E): CB 29.700 29.700 28.930 0.770 RESID 129 (E): N 118.800 118.800 120.203 -1.403 RESID 129 (E): HA 3.910 3.910 3.975 -0.065 RESID 129 (E): C 179.900 179.900 178.909 0.991 RESID 129 (E): CA 59.000 59.000 58.916 0.084 RESID 129 (E): CB 29.200 29.200 29.417 -0.217 RESID 130 (I): N 122.700 122.700 120.364 2.336 RESID 130 (I): HA 3.480 3.480 3.818 -0.338 RESID 130 (I): C 177.600 177.600 177.977 -0.377 RESID 130 (I): CA 66.400 66.400 64.217 2.183 RESID 130 (I): CB 38.300 38.300 37.833 0.467 RESID 131 (E): N 120.100 120.100 120.035 0.065 RESID 131 (E): HA 4.390 4.390 3.915 0.475 RESID 131 (E): C 178.800 178.800 178.780 0.020 RESID 131 (E): CA 58.600 58.600 60.076 -1.476 RESID 131 (E): CB 28.900 28.900 29.478 -0.578 RESID 132 (K): N 118.300 118.300 118.823 -0.523 RESID 132 (K): HA 3.960 3.960 3.979 -0.019 RESID 132 (K): C 180.400 180.400 179.484 0.916 RESID 132 (K): CA 60.300 60.300 59.585 0.715 RESID 132 (K): CB 32.700 32.700 32.438 0.262 RESID 133 (R): N 118.400 118.400 116.995 1.405 RESID 133 (R): HA 4.060 4.060 4.039 0.021 RESID 133 (R): C 178.600 178.600 178.439 0.161 RESID 133 (R): CA 58.000 58.000 58.699 -0.699 RESID 133 (R): CB 29.400 29.400 29.949 -0.549 RESID 134 (R): N 122.500 122.500 120.585 1.915 RESID 134 (R): HA 3.610 3.610 4.262 -0.652 RESID 134 (R): C 177.600 177.600 177.850 -0.250 RESID 134 (R): CA 59.400 59.400 59.075 0.326 RESID 134 (R): CB 31.000 31.000 30.635 0.365 RESID 135 (L): N 118.200 118.200 119.617 -1.417 RESID 135 (L): HA 3.810 3.810 4.068 -0.258 RESID 135 (L): C 179.700 179.700 179.055 0.645 RESID 135 (L): CA 57.700 57.700 57.723 -0.023 RESID 135 (L): CB 41.400 41.400 41.788 -0.388 RESID 136 (A): N 120.400 120.400 120.668 -0.268 RESID 136 (A): HA 4.030 4.030 3.961 0.069 RESID 136 (A): C 180.500 180.500 178.383 2.117 RESID 136 (A): CA 54.700 54.700 54.971 -0.271 RESID 136 (A): CB 18.100 18.100 18.092 0.008 RESID 137 (A): N 123.200 123.200 121.372 1.828 RESID 137 (A): HA 3.900 3.900 3.903 -0.003 RESID 137 (A): C 178.700 178.700 179.343 -0.643 RESID 137 (A): CA 55.300 55.300 54.079 1.221 RESID 137 (A): CB 15.800 15.800 17.883 -2.083 RESID 138 (I): N 115.400 115.400 117.544 -2.144 RESID 138 (I): HA 2.830 2.830 2.823 0.007 RESID 138 (I): C 177.800 177.800 177.390 0.410 RESID 138 (I): CA 64.200 64.200 64.172 0.028 RESID 138 (I): CB 37.400 37.400 37.672 -0.272 RESID 139 (T): N 109.500 109.500 114.870 -5.370 RESID 139 (T): HA 4.150 4.150 4.102 0.048 RESID 139 (T): C 177.300 177.300 176.293 1.007 RESID 139 (T): CA 64.000 64.000 66.183 -2.183 RESID 139 (T): CB 69.600 69.600 68.706 0.894 RESID 140 (G): N 110.800 110.800 110.194 0.606 RESID 140 (G): C 176.700 176.700 175.937 0.763 RESID 140 (G): CA 46.800 46.800 46.495 0.305 RESID 141 (I): N 122.700 122.700 122.226 0.474 RESID 141 (I): HA 4.160 4.160 3.983 0.177 RESID 141 (I): CA 68.300 68.300 67.137 1.163 RESID 141 (I): CB 36.300 36.300 36.140 0.160 RESID 142 (P): HA 4.350 4.350 4.367 -0.017 RESID 142 (P): C 179.300 179.300 179.263 0.037 RESID 142 (P): CA 66.700 66.700 65.981 0.719 RESID 142 (P): CB 31.200 31.200 31.022 0.178 RESID 143 (E): N 113.900 113.900 119.706 -5.806 RESID 143 (E): HA 4.170 4.170 4.091 0.079 RESID 143 (E): C 179.600 179.600 179.263 0.337 RESID 143 (E): CA 59.300 59.300 59.388 -0.088 RESID 143 (E): CB 30.000 30.000 28.844 1.156 RESID 144 (T): N 119.900 119.900 117.524 2.376 RESID 144 (T): HA 4.290 4.290 4.042 0.248 RESID 144 (T): C 175.800 175.800 176.940 -1.140 RESID 144 (T): CA 67.000 67.000 66.114 0.886 RESID 144 (T): CB 69.500 69.500 68.835 0.665 RESID 145 (L): N 120.300 120.300 122.819 -2.519 RESID 145 (L): HA 3.910 3.910 4.211 -0.301 RESID 145 (L): C 178.700 178.700 178.447 0.253 RESID 145 (L): CA 58.600 58.600 58.021 0.579 RESID 145 (L): CB 40.500 40.500 41.339 -0.839 RESID 146 (V): N 117.600 117.600 118.643 -1.043 RESID 146 (V): HA 3.680 3.680 3.626 0.054 RESID 146 (V): C 177.700 177.700 178.086 -0.386 RESID 146 (V): CA 66.100 66.100 66.459 -0.359 RESID 146 (V): CB 32.000 32.000 31.432 0.568 RESID 147 (A): N 123.600 123.600 122.771 0.829 RESID 147 (A): HA 4.230 4.230 4.034 0.196 RESID 147 (A): C 180.400 180.400 179.591 0.809 RESID 147 (A): CA 55.600 55.600 55.267 0.332 RESID 147 (A): CB 18.800 18.800 18.079 0.721 RESID 148 (I): N 119.600 119.600 119.683 -0.083 RESID 148 (I): HA 3.310 3.310 3.536 -0.226 RESID 148 (I): C 177.100 177.100 177.813 -0.713 RESID 148 (I): CA 66.300 66.300 65.462 0.838 RESID 148 (I): CB 38.200 38.200 37.830 0.370 RESID 149 (Q): N 119.200 119.200 119.283 -0.083 RESID 149 (Q): HA 3.670 3.670 3.919 -0.249 RESID 149 (Q): C 178.000 178.000 177.963 0.037 RESID 149 (Q): CA 60.100 60.100 59.444 0.656 RESID 149 (Q): CB 29.600 29.600 28.557 1.043 RESID 150 (R): N 120.500 120.500 119.926 0.574 RESID 150 (R): HA 4.050 4.050 4.034 0.016 RESID 150 (R): C 179.000 179.000 178.816 0.184 RESID 150 (R): CA 59.300 59.300 59.248 0.051 RESID 150 (R): CB 30.000 30.000 30.090 -0.090 RESID 151 (I): N 119.100 119.100 119.727 -0.627 RESID 151 (I): HA 3.650 3.650 3.788 -0.138 RESID 151 (I): C 178.500 178.500 177.375 1.125 RESID 151 (I): CA 65.300 65.300 64.551 0.749 RESID 151 (I): CB 39.000 39.000 38.196 0.804 RESID 152 (L): N 117.100 117.100 118.740 -1.640 RESID 152 (L): HA 4.080 4.080 4.121 -0.041 RESID 152 (L): C 178.700 178.700 178.537 0.163 RESID 152 (L): CA 57.000 57.000 58.004 -1.004 RESID 152 (L): CB 42.900 42.900 41.034 1.866 RESID 153 (E): N 117.800 117.800 120.126 -2.326 RESID 153 (E): HA 4.170 4.170 3.992 0.178 RESID 153 (E): C 178.300 178.300 179.201 -0.901 RESID 153 (E): CA 58.700 58.700 59.165 -0.465 RESID 153 (E): CB 29.300 29.300 29.625 -0.325 RESID 154 (V): N 119.500 119.500 119.283 0.217 RESID 154 (V): HA 4.000 4.000 3.555 0.445 RESID 154 (V): C 177.500 177.500 177.818 -0.318 RESID 154 (V): CA 64.700 64.700 66.802 -2.102 RESID 154 (V): CB 32.200 32.200 31.380 0.820 RESID 155 (E): N 121.300 121.300 118.228 3.072 RESID 155 (E): HA 4.180 4.180 3.996 0.184 RESID 155 (E): C 177.600 177.600 177.617 -0.017 RESID 155 (E): CA 58.000 58.000 58.615 -0.615 RESID 155 (E): CB 29.700 29.700 29.585 0.115 RESID 156 (L): N 120.800 120.800 117.770 3.030 RESID 156 (L): HA 4.230 4.230 3.842 0.388 RESID 156 (L): C 178.000 178.000 178.539 -0.539 RESID 156 (L): CA 56.200 56.200 56.639 -0.439 RESID 156 (L): CB 42.300 42.300 42.085 0.215 RESID 157 (E): N 119.700 119.700 116.318 3.382 RESID 157 (E): HA 4.130 4.130 4.196 -0.066 RESID 157 (E): C 177.000 177.000 177.431 -0.431 RESID 157 (E): CA 57.400 57.400 57.696 -0.296 RESID 157 (E): CB 29.800 29.800 29.824 -0.024 RESID 158 (H): N 117.700 117.700 117.526 0.174 RESID 158 (H): HA 4.630 4.630 4.748 -0.118 RESID 158 (H): C 173.900 173.900 175.163 -1.263 RESID 158 (H): CA 56.000 56.000 54.368 1.632 RESID 158 (H): CB 30.000 30.000 31.213 -1.213 RESID 159 (H): N 125.200 125.200 119.361 5.839 RESID 159 (H): HA 4.440 4.440 4.496 -0.056 RESID 159 (H): CA 57.300 57.300 56.213 1.087 RESID 159 (H): CB 28.800 28.800 28.062 0.738 N HA C CA CB H RESID 3 (K): ----- 0.039 0.218 0.395 0.930 ----- RESID 4 (S): -1.739 0.192 -0.198 -1.208 1.373 ----- RESID 5 (L): 4.150 0.659 1.111 -1.263 2.870 ----- RESID 6 (T): -4.074 0.859 0.896 -1.998 1.140 ----- RESID 7 (F): -6.468 -0.201 -0.962 2.052 0.127 ----- RESID 8 (E): -0.290 0.050 -1.702 0.875 0.027 ----- RESID 9 (D): -2.653 0.084 -0.444 0.509 1.545 ----- RESID 10 (S): -3.098 0.399 -0.620 -0.064 2.277 ----- RESID 11 (I): 0.055 0.166 -1.951 0.127 1.174 ----- RESID 12 (N): 0.033 0.304 -0.076 -0.197 0.494 ----- RESID 13 (I): -2.291 0.345 0.445 -0.731 2.611 ----- RESID 14 (A): 5.824 0.213 -0.506 -0.295 -1.639 ----- RESID 15 (A): -3.625 0.045 ----- -0.171 1.130 ----- RESID 16 (P): ----- 0.050 1.680 -0.864 0.349 ----- RESID 17 (I): 0.819 0.278 -0.862 0.979 0.397 ----- RESID 18 (N): 0.041 0.361 1.375 -0.692 -0.802 ----- RESID 19 (Q): 0.281 0.009 0.151 0.101 -0.121 ----- RESID 20 (V): -0.267 -0.136 -0.269 -0.352 -0.771 ----- RESID 21 (Y): -2.503 -0.617 0.678 1.615 0.047 ----- RESID 22 (A): -1.060 -0.162 -0.439 -0.103 0.080 ----- RESID 23 (L): 0.160 -0.022 -1.913 2.404 1.297 ----- RESID 24 (V): 7.443 -0.244 -2.253 -1.586 -1.102 ----- RESID 25 (S): -7.115 -1.529 ----- 1.063 2.418 ----- RESID 26 (D): ----- 0.528 -2.339 -5.509 -3.043 ----- RESID 27 (I): 5.907 -0.451 2.640 -1.550 -1.535 ----- RESID 28 (T): -1.700 0.077 2.961 2.717 1.674 ----- RESID 29 (R): -1.682 -0.385 ----- 1.609 -3.582 ----- RESID 30 (T): ----- 1.676 -1.370 3.134 0.905 ----- RESID 31 (G): -8.020 ----- 1.215 0.885 ----- ----- RESID 32 (E): -0.326 -0.006 1.505 1.683 1.080 ----- RESID 33 (W): -6.213 0.624 -0.329 -1.012 3.333 ----- RESID 34 (S): 6.343 0.701 ----- -3.168 -0.106 ----- RESID 35 (P): ----- 0.080 -0.325 1.311 0.626 ----- RESID 36 (V): -5.814 0.133 -1.901 -0.850 0.594 ----- RESID 37 (C): 0.422 0.160 -1.998 -1.583 0.435 ----- RESID 38 (E): 1.352 0.056 0.151 -0.430 1.708 ----- RESID 39 (K): 0.648 0.167 -0.090 0.398 1.153 ----- RESID 40 (C): 3.471 0.948 -0.248 -0.813 1.335 ----- RESID 41 (W): -4.907 -0.005 -0.590 0.092 1.899 ----- RESID 42 (W): 1.832 -0.063 1.567 1.014 -1.171 ----- RESID 43 (D): 2.238 0.802 -1.844 -0.267 -0.389 ----- RESID 44 (E): -0.460 0.237 -0.691 -0.870 0.839 ----- RESID 45 (D): 0.740 -0.095 -0.347 0.825 -1.293 ----- RESID 46 (E): -0.105 -0.054 -1.410 1.698 -0.800 ----- RESID 47 (G): -3.312 ----- ----- -0.102 ----- ----- RESID 48 (P): ----- -0.275 -2.517 0.366 -2.671 ----- RESID 49 (V): 3.054 0.012 -0.559 0.773 1.231 ----- RESID 50 (V): -1.454 -0.753 0.127 2.204 0.656 ----- RESID 51 (G): -1.110 ----- 0.561 -0.430 ----- ----- RESID 52 (A): -2.505 -0.009 1.569 -0.360 3.562 ----- RESID 53 (H): -2.354 0.332 1.091 2.145 1.311 ----- RESID 54 (F): -7.112 0.415 -1.491 -1.265 -2.079 ----- RESID 55 (T): 4.865 -0.303 -2.821 0.768 -0.203 ----- RESID 56 (G): -1.538 ----- -1.407 0.308 ----- ----- RESID 57 (R): -3.027 0.465 -2.041 1.399 2.282 ----- RESID 58 (N): 2.651 0.282 -0.225 -1.287 -1.738 ----- RESID 59 (V): -4.342 0.259 0.969 1.184 1.619 ----- RESID 60 (T): -1.479 -0.119 ----- 0.556 -0.224 ----- RESID 61 (P): ----- -0.063 0.206 0.756 -0.037 ----- RESID 62 (E): -5.067 0.032 -0.365 1.158 0.724 ----- RESID 63 (R): -1.755 -0.044 -0.392 1.705 -0.061 ----- RESID 64 (T): 0.943 0.831 1.174 -0.489 1.969 ----- RESID 65 (W): -0.268 0.386 -1.443 0.320 -0.471 ----- RESID 66 (E): -2.854 0.820 1.766 -0.802 1.733 ----- RESID 67 (T): -0.073 -0.029 -1.076 -1.218 1.142 ----- RESID 68 (R): -4.088 0.407 0.569 -0.219 1.661 ----- RESID 69 (S): -1.699 0.781 -0.312 -0.203 3.382 ----- RESID 70 (E): -6.360 0.477 -0.017 -1.014 3.181 ----- RESID 71 (V): -1.856 0.049 1.388 1.342 1.091 ----- RESID 72 (I): -2.507 0.335 -0.579 -0.504 0.788 ----- RESID 73 (V): 2.622 -0.321 -1.236 1.217 -0.445 ----- RESID 74 (A): 1.149 0.196 -0.971 1.196 -2.863 ----- RESID 75 (E): 2.229 -0.011 ----- -0.531 0.199 ----- RESID 76 (P): ----- -1.616 ----- -0.320 0.918 ----- RESID 77 (N): ----- -0.515 -3.479 -0.528 -0.154 ----- RESID 78 (R): -4.742 0.308 0.678 0.962 2.520 ----- RESID 79 (C): 1.525 0.667 -0.482 -0.261 1.382 ----- RESID 80 (F): -0.263 0.337 -0.636 1.319 2.287 ----- RESID 81 (G): -1.080 ----- -0.048 1.690 ----- ----- RESID 82 (W): -1.890 0.377 -2.347 3.354 1.953 ----- RESID 83 (S): -1.731 0.450 0.296 -1.469 2.203 ----- RESID 84 (V): -4.577 -0.083 -0.284 -1.368 2.652 ----- RESID 85 (T): 3.165 -0.351 -0.448 -0.481 -1.438 ----- RESID 86 (D): -3.395 -0.185 0.546 0.702 1.093 ----- RESID 87 (G): -5.154 ----- 0.668 -0.003 ----- ----- RESID 88 (N): 3.954 -0.783 0.277 1.742 -2.980 ----- RESID 89 (V): -3.750 0.509 0.219 -1.686 2.817 ----- RESID 90 (K): -0.495 0.208 -0.833 -0.232 0.821 ----- RESID 91 (W): 0.738 0.201 0.341 -1.198 -0.120 ----- RESID 92 (I): -4.688 0.210 1.888 1.901 4.254 ----- RESID 93 (Y): -0.842 0.844 0.102 0.174 1.440 ----- RESID 94 (S): -0.548 0.434 -0.766 0.399 1.552 ----- RESID 95 (M): -8.432 0.500 -1.114 -0.742 0.958 ----- RESID 96 (E): -5.941 0.103 ----- -0.293 2.249 ----- RESID 97 (P): ----- 0.171 0.135 0.474 1.414 ----- RESID 98 (L): -2.357 0.150 -2.669 -0.323 1.694 ----- RESID 99 (E): 4.323 -0.269 0.360 1.324 -1.627 ----- RESID 100 (E): 1.926 -0.026 -0.156 0.661 -0.494 ----- RESID 101 (G): 1.533 ----- 1.120 -0.419 ----- ----- RESID 102 (T): 3.710 -0.092 -0.410 1.600 1.037 ----- RESID 103 (V): -1.545 0.527 -0.198 -1.059 0.812 ----- RESID 104 (L): 2.605 0.302 -1.612 -1.270 3.439 ----- RESID 105 (T): 0.407 0.175 0.056 0.302 1.190 ----- RESID 106 (E): -0.639 0.445 -2.031 0.541 0.802 ----- RESID 107 (S): 4.506 0.836 -1.375 -1.800 2.272 ----- RESID 108 (W): -6.296 -0.351 0.606 0.474 2.044 ----- RESID 109 (E): -2.437 0.520 -1.765 -0.664 -0.076 ----- RESID 110 (F): 0.939 -0.127 2.089 -3.473 -2.861 ----- RESID 111 (T): 0.347 -0.163 ----- 3.450 -3.261 ----- RESID 113 (K): ----- 0.038 0.776 ----- ----- ----- RESID 114 (G): 3.462 ----- ----- 0.108 ----- ----- RESID 115 (Q): 0.041 -0.401 -0.896 1.383 0.922 ----- RESID 116 (R): ----- -0.021 -0.485 0.889 0.425 ----- RESID 117 (F): -0.054 0.170 0.477 0.138 0.156 ----- RESID 118 (F): 4.738 -0.065 0.472 2.316 1.379 ----- RESID 119 (H): 0.226 -0.342 1.092 1.254 -0.800 ----- RESID 120 (D): 0.306 0.080 -0.288 0.431 -0.220 ----- RESID 121 (K): -0.749 0.003 1.107 0.506 0.421 ----- RESID 122 (F): -4.998 -0.042 1.601 1.769 0.870 ----- RESID 123 (G): 1.679 ----- ----- 0.679 ----- ----- RESID 124 (D): ----- 0.015 -0.137 -0.551 -0.590 ----- RESID 125 (K): -0.350 0.212 -0.711 -1.230 0.678 ----- RESID 126 (S): -0.805 -0.561 -0.243 0.888 0.332 ----- RESID 127 (I): 1.883 0.096 0.914 -0.220 -0.730 ----- RESID 128 (E): 1.041 0.082 0.076 0.055 0.770 ----- RESID 129 (E): -1.403 -0.065 0.991 0.084 -0.217 ----- RESID 130 (I): 2.336 -0.338 -0.377 2.183 0.467 ----- RESID 131 (E): 0.065 0.475 0.020 -1.476 -0.578 ----- RESID 132 (K): -0.523 -0.019 0.916 0.715 0.262 ----- RESID 133 (R): 1.405 0.021 0.161 -0.699 -0.549 ----- RESID 134 (R): 1.915 -0.652 -0.250 0.326 0.365 ----- RESID 135 (L): -1.417 -0.258 0.645 -0.023 -0.388 ----- RESID 136 (A): -0.268 0.069 2.117 -0.271 0.008 ----- RESID 137 (A): 1.828 -0.003 -0.643 1.221 -2.083 ----- RESID 138 (I): -2.144 0.007 0.410 0.028 -0.272 ----- RESID 139 (T): -5.370 0.048 1.007 -2.183 0.894 ----- RESID 140 (G): 0.606 ----- 0.763 0.305 ----- ----- RESID 141 (I): 0.474 0.177 ----- 1.163 0.160 ----- RESID 142 (P): ----- -0.017 0.037 0.719 0.178 ----- RESID 143 (E): -5.806 0.079 0.337 -0.088 1.156 ----- RESID 144 (T): 2.376 0.248 -1.140 0.886 0.665 ----- RESID 145 (L): -2.519 -0.301 0.253 0.579 -0.839 ----- RESID 146 (V): -1.043 0.054 -0.386 -0.359 0.568 ----- RESID 147 (A): 0.829 0.196 0.809 0.332 0.721 ----- RESID 148 (I): -0.083 -0.226 -0.713 0.838 0.370 ----- RESID 149 (Q): -0.083 -0.249 0.037 0.656 1.043 ----- RESID 150 (R): 0.574 0.016 0.184 0.051 -0.090 ----- RESID 151 (I): -0.627 -0.138 1.125 0.749 0.804 ----- RESID 152 (L): -1.640 -0.041 0.163 -1.004 1.866 ----- RESID 153 (E): -2.326 0.178 -0.901 -0.465 -0.325 ----- RESID 154 (V): 0.217 0.445 -0.318 -2.102 0.820 ----- RESID 155 (E): 3.072 0.184 -0.017 -0.615 0.115 ----- RESID 156 (L): 3.030 0.388 -0.539 -0.439 0.215 ----- RESID 157 (E): 3.382 -0.066 -0.431 -0.296 -0.024 ----- RESID 158 (H): 0.174 -0.118 -1.263 1.632 -1.213 ----- RESID 159 (H): 5.839 -0.056 ----- 1.087 0.738 ----- DATA CS_STAT_INFO N RMS: 3.164 ppm Count: 142 Average Difference: 0.576 +/- 3.122 ppm DATA CS_STAT_INFO HA RMS: 0.429 ppm Count: 157 Average Difference: -0.099 +/- 0.419 ppm DATA CS_STAT_INFO C RMS: 1.146 ppm Count: 142 Average Difference: 0.152 +/- 1.140 ppm DATA CS_STAT_INFO CA RMS: 1.279 ppm Count: 156 Average Difference: -0.149 +/- 1.274 ppm DATA CS_STAT_INFO CB RMS: 1.530 ppm Count: 146 Average Difference: -0.527 +/- 1.441 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.400 4.400 4.501 -0.101 RESID 2 (P): CA 62.400 62.400 62.819 -0.419 RESID 2 (P): CB 32.800 32.800 29.932 2.868 RESID 3 (K): HA 4.480 4.480 4.400 0.080 RESID 3 (K): C 176.600 176.600 176.205 0.395 RESID 3 (K): CA 55.900 55.900 55.411 0.489 RESID 3 (K): CB 34.200 34.200 33.004 1.196 RESID 4 (S): N 117.800 117.800 114.401 3.399 RESID 4 (S): HA 4.220 4.220 4.423 -0.203 RESID 4 (S): C 174.100 174.100 174.474 -0.374 RESID 4 (S): CA 59.700 59.700 57.397 2.304 RESID 4 (S): CB 63.700 63.700 63.944 -0.244 RESID 5 (L): N 124.700 124.700 120.594 4.106 RESID 5 (L): HA 4.800 4.800 4.528 0.272 RESID 5 (L): C 175.500 175.500 175.883 -0.383 RESID 5 (L): CA 54.000 54.000 55.430 -1.430 RESID 5 (L): CB 43.200 43.200 41.108 2.092 RESID 6 (T): N 111.200 111.200 113.016 -1.816 RESID 6 (T): HA 5.620 5.620 4.443 1.177 RESID 6 (T): C 174.500 174.500 172.611 1.889 RESID 6 (T): CA 59.700 59.700 60.371 -0.671 RESID 6 (T): CB 73.000 73.000 71.928 1.072 RESID 7 (F): N 120.700 120.700 118.597 2.103 RESID 7 (F): HA 4.750 4.750 4.847 -0.097 RESID 7 (F): C 172.100 172.100 173.027 -0.927 RESID 7 (F): CA 59.300 59.300 57.324 1.976 RESID 7 (F): CB 43.500 43.500 42.993 0.507 RESID 8 (E): N 122.100 122.100 122.086 0.014 RESID 8 (E): HA 5.380 5.380 4.563 0.817 RESID 8 (E): C 172.500 172.500 173.772 -1.272 RESID 8 (E): CA 54.500 54.500 54.860 -0.360 RESID 8 (E): CB 33.500 33.500 32.920 0.580 RESID 9 (D): N 117.400 117.400 118.832 -1.432 RESID 9 (D): HA 4.820 4.820 4.745 0.075 RESID 9 (D): C 173.500 173.500 173.574 -0.074 RESID 9 (D): CA 53.100 53.100 53.683 -0.583 RESID 9 (D): CB 45.100 45.100 44.048 1.052 RESID 10 (S): N 113.600 113.600 116.533 -2.933 RESID 10 (S): HA 5.990 5.990 5.726 0.264 RESID 10 (S): C 172.600 172.600 172.683 -0.083 RESID 10 (S): CA 57.300 57.300 57.005 0.295 RESID 10 (S): CB 68.100 68.100 65.790 2.310 RESID 11 (I): N 122.700 122.700 123.893 -1.193 RESID 11 (I): HA 4.520 4.520 4.408 0.112 RESID 11 (I): C 171.300 171.300 173.255 -1.955 RESID 11 (I): CA 61.000 61.000 61.053 -0.053 RESID 11 (I): CB 43.400 43.400 41.921 1.479 RESID 12 (N): N 124.600 124.600 126.744 -2.144 RESID 12 (N): HA 5.280 5.280 4.963 0.317 RESID 12 (N): C 174.700 174.700 174.969 -0.269 RESID 12 (N): CA 52.300 52.300 52.591 -0.291 RESID 12 (N): CB 38.600 38.600 37.863 0.737 RESID 13 (I): N 122.900 122.900 125.882 -2.982 RESID 13 (I): HA 4.450 4.450 4.195 0.255 RESID 13 (I): C 175.300 175.300 175.228 0.072 RESID 13 (I): CA 60.300 60.300 60.751 -0.451 RESID 13 (I): CB 41.600 41.600 38.834 2.766 RESID 14 (A): N 136.600 136.600 132.269 4.331 RESID 14 (A): HA 4.700 4.700 4.369 0.331 RESID 14 (A): C 175.100 175.100 175.936 -0.836 RESID 14 (A): CA 51.000 51.000 51.968 -0.968 RESID 14 (A): CB 16.300 16.300 17.528 -1.228 RESID 15 (A): N 122.100 122.100 125.333 -3.233 RESID 15 (A): HA 4.760 4.760 4.766 -0.006 RESID 15 (A): CA 50.000 50.000 50.261 -0.261 RESID 15 (A): CB 21.100 21.100 21.248 -0.148 RESID 16 (P): HA 4.610 4.610 4.634 -0.024 RESID 16 (P): C 179.200 179.200 177.458 1.742 RESID 16 (P): CA 62.100 62.100 63.011 -0.911 RESID 16 (P): CB 33.100 33.100 32.845 0.255 RESID 17 (I): N 124.400 124.400 124.301 0.099 RESID 17 (I): HA 3.990 3.990 3.731 0.259 RESID 17 (I): C 175.800 175.800 176.772 -0.972 RESID 17 (I): CA 65.700 65.700 64.632 1.068 RESID 17 (I): CB 38.700 38.700 38.258 0.442 RESID 18 (N): N 117.200 117.200 117.922 -0.722 RESID 18 (N): HA 4.690 4.690 4.380 0.310 RESID 18 (N): C 178.700 178.700 177.706 0.994 RESID 18 (N): CA 55.800 55.800 56.411 -0.611 RESID 18 (N): CB 37.100 37.100 38.017 -0.918 RESID 19 (Q): N 120.300 120.300 118.152 2.148 RESID 19 (Q): HA 4.120 4.120 4.416 -0.296 RESID 19 (Q): C 178.500 178.500 178.013 0.487 RESID 19 (Q): CA 58.300 58.300 58.118 0.182 RESID 19 (Q): CB 28.300 28.300 28.466 -0.166 RESID 20 (V): N 120.300 120.300 122.176 -1.876 RESID 20 (V): HA 3.450 3.450 3.572 -0.122 RESID 20 (V): C 177.500 177.500 177.859 -0.359 RESID 20 (V): CA 66.200 66.200 67.117 -0.917 RESID 20 (V): CB 30.900 30.900 31.770 -0.870 RESID 21 (Y): N 118.800 118.800 119.623 -0.823 RESID 21 (Y): HA 3.580 3.580 4.028 -0.448 RESID 21 (Y): C 177.800 177.800 176.704 1.096 RESID 21 (Y): CA 62.900 62.900 61.551 1.349 RESID 21 (Y): CB 38.400 38.400 38.448 -0.048 RESID 22 (A): N 120.400 120.400 120.568 -0.168 RESID 22 (A): HA 3.760 3.760 3.954 -0.195 RESID 22 (A): C 178.000 178.000 178.160 -0.160 RESID 22 (A): CA 54.700 54.700 54.134 0.566 RESID 22 (A): CB 18.500 18.500 18.258 0.242 RESID 23 (L): N 116.400 116.400 117.753 -1.353 RESID 23 (L): HA 4.230 4.230 4.250 -0.020 RESID 23 (L): C 177.200 177.200 177.843 -0.643 RESID 23 (L): CA 58.000 58.000 55.541 2.458 RESID 23 (L): CB 42.400 42.400 41.357 1.043 RESID 24 (V): N 128.600 128.600 117.244 11.356 RESID 24 (V): HA 3.360 3.360 3.741 -0.381 RESID 24 (V): C 175.200 175.200 176.179 -0.979 RESID 24 (V): CA 64.300 64.300 64.585 -0.285 RESID 24 (V): CB 30.800 30.800 32.283 -1.484 RESID 25 (S): N 108.500 108.500 112.865 -4.365 RESID 25 (S): HA 2.520 2.520 4.141 -1.621 RESID 25 (S): CA 58.200 58.200 57.623 0.577 RESID 25 (S): CB 63.600 63.600 64.504 -0.904 RESID 26 (D): HA 4.910 4.910 3.752 1.158 RESID 26 (D): C 175.500 175.500 175.852 -0.352 RESID 26 (D): CA 51.200 51.200 54.462 -3.262 RESID 26 (D): CB 38.100 38.100 40.375 -2.275 RESID 27 (I): N 123.500 123.500 115.514 7.986 RESID 27 (I): HA 3.390 3.390 4.102 -0.712 RESID 27 (I): C 178.900 178.900 175.689 3.211 RESID 27 (I): CA 61.700 61.700 61.048 0.652 RESID 27 (I): CB 36.600 36.600 38.429 -1.829 RESID 28 (T): N 112.500 112.500 113.143 -0.643 RESID 28 (T): HA 4.350 4.350 4.335 0.015 RESID 28 (T): C 176.500 176.500 174.797 1.703 RESID 28 (T): CA 64.000 64.000 61.806 2.194 RESID 28 (T): CB 68.600 68.600 68.121 0.479 RESID 29 (R): N 121.100 121.100 123.416 -2.316 RESID 29 (R): HA 4.280 4.280 4.543 -0.263 RESID 29 (R): CA 56.200 56.200 55.520 0.680 RESID 29 (R): CB 30.600 30.600 32.148 -1.548 RESID 30 (T): HA 5.870 5.870 4.933 0.937 RESID 30 (T): C 174.000 174.000 173.826 0.174 RESID 30 (T): CA 66.000 66.000 62.118 3.882 RESID 30 (T): CB 69.400 69.400 71.362 -1.962 RESID 31 (G): N 106.200 106.200 112.174 -5.974 RESID 31 (G): C 175.200 175.200 173.830 1.370 RESID 31 (G): CA 46.200 46.200 45.737 0.463 RESID 32 (E): N 118.400 118.400 122.371 -3.971 RESID 32 (E): HA 3.970 3.970 4.356 -0.386 RESID 32 (E): C 177.500 177.500 177.013 0.487 RESID 32 (E): CA 58.800 58.800 54.217 4.583 RESID 32 (E): CB 29.800 29.800 28.414 1.386 RESID 33 (W): N 113.200 113.200 121.566 -8.366 RESID 33 (W): HA 4.940 4.940 4.424 0.516 RESID 33 (W): C 175.300 175.300 175.732 -0.432 RESID 33 (W): CA 56.400 56.400 57.986 -1.586 RESID 33 (W): CB 30.600 30.600 26.633 3.967 RESID 34 (S): N 118.600 118.600 114.185 4.415 RESID 34 (S): HA 4.930 4.930 4.647 0.283 RESID 34 (S): CA 54.700 54.700 57.291 -2.591 RESID 34 (S): CB 63.000 63.000 62.994 0.006 RESID 35 (P): HA 4.460 4.460 4.253 0.207 RESID 35 (P): C 177.100 177.100 177.193 -0.093 RESID 35 (P): CA 64.500 64.500 65.585 -1.085 RESID 35 (P): CB 32.300 32.300 31.812 0.488 RESID 36 (V): N 113.900 113.900 107.114 6.786 RESID 36 (V): HA 4.100 4.100 4.715 -0.615 RESID 36 (V): C 174.200 174.200 175.172 -0.972 RESID 36 (V): CA 62.900 62.900 62.534 0.366 RESID 36 (V): CB 32.500 32.500 32.438 0.062 RESID 37 (C): N 121.000 121.000 120.708 0.292 RESID 37 (C): HA 4.460 4.460 5.083 -0.623 RESID 37 (C): C 173.600 173.600 174.441 -0.841 RESID 37 (C): CA 58.500 58.500 57.447 1.053 RESID 37 (C): CB 27.000 27.000 28.696 -1.696 RESID 38 (E): N 129.300 129.300 126.595 2.705 RESID 38 (E): HA 4.140 4.140 4.066 0.074 RESID 38 (E): C 176.500 176.500 175.582 0.918 RESID 38 (E): CA 57.900 57.900 59.146 -1.246 RESID 38 (E): CB 31.800 31.800 30.353 1.447 RESID 39 (K): N 117.100 117.100 115.278 1.822 RESID 39 (K): HA 4.470 4.470 4.770 -0.300 RESID 39 (K): C 173.600 173.600 174.454 -0.854 RESID 39 (K): CA 55.800 55.800 55.063 0.737 RESID 39 (K): CB 36.500 36.500 36.885 -0.385 RESID 40 (C): N 125.100 125.100 120.187 4.913 RESID 40 (C): HA 5.410 5.410 5.234 0.176 RESID 40 (C): C 173.000 173.000 174.004 -1.004 RESID 40 (C): CA 57.100 57.100 57.757 -0.657 RESID 40 (C): CB 30.100 30.100 28.737 1.363 RESID 41 (W): N 124.300 124.300 127.532 -3.232 RESID 41 (W): HA 4.830 4.830 4.961 -0.131 RESID 41 (W): C 174.100 174.100 173.837 0.263 RESID 41 (W): CA 56.300 56.300 56.179 0.121 RESID 41 (W): CB 32.400 32.400 32.518 -0.118 RESID 42 (W): N 123.700 123.700 127.454 -3.754 RESID 42 (W): HA 4.830 4.830 4.831 -0.001 RESID 42 (W): C 178.200 178.200 176.835 1.365 RESID 42 (W): CA 57.000 57.000 56.613 0.387 RESID 42 (W): CB 31.600 31.600 32.248 -0.648 RESID 43 (D): N 124.400 124.400 121.225 3.175 RESID 43 (D): HA 4.680 4.680 4.663 0.017 RESID 43 (D): C 176.300 176.300 177.711 -1.411 RESID 43 (D): CA 56.300 56.300 57.075 -0.775 RESID 43 (D): CB 40.300 40.300 40.610 -0.310 RESID 44 (E): N 119.400 119.400 120.030 -0.630 RESID 44 (E): HA 4.270 4.270 4.125 0.145 RESID 44 (E): C 176.500 176.500 178.388 -1.888 RESID 44 (E): CA 57.600 57.600 59.483 -1.883 RESID 44 (E): CB 30.200 30.200 29.186 1.014 RESID 45 (D): N 118.300 118.300 118.085 0.215 RESID 45 (D): HA 4.480 4.480 4.456 0.024 RESID 45 (D): C 175.900 175.900 178.016 -2.116 RESID 45 (D): CA 56.000 56.000 56.467 -0.467 RESID 45 (D): CB 40.200 40.200 41.040 -0.840 RESID 46 (E): N 118.200 118.200 117.492 0.708 RESID 46 (E): HA 4.460 4.460 4.396 0.064 RESID 46 (E): C 175.200 175.200 176.960 -1.760 RESID 46 (E): CA 56.600 56.600 56.944 -0.344 RESID 46 (E): CB 30.800 30.800 30.753 0.047 RESID 47 (G): N 106.400 106.400 108.426 -2.026 RESID 47 (G): CA 43.600 43.600 44.295 -0.695 RESID 48 (P): HA 4.590 4.590 4.832 -0.242 RESID 48 (P): C 173.400 173.400 176.137 -2.737 RESID 48 (P): CA 63.100 63.100 62.826 0.274 RESID 48 (P): CB 29.100 29.100 30.962 -1.862 RESID 49 (V): N 121.900 121.900 118.337 3.563 RESID 49 (V): HA 4.610 4.610 4.622 -0.012 RESID 49 (V): C 175.100 175.100 175.318 -0.218 RESID 49 (V): CA 59.300 59.300 58.947 0.353 RESID 49 (V): CB 35.500 35.500 34.279 1.221 RESID 50 (V): N 121.700 121.700 123.954 -2.254 RESID 50 (V): HA 3.300 3.300 3.839 -0.539 RESID 50 (V): C 177.400 177.400 176.650 0.750 RESID 50 (V): CA 66.200 66.200 63.385 2.815 RESID 50 (V): CB 31.300 31.300 31.864 -0.564 RESID 51 (G): N 115.800 115.800 116.954 -1.154 RESID 51 (G): C 174.200 174.200 173.966 0.234 RESID 51 (G): CA 44.600 44.600 44.582 0.018 RESID 52 (A): N 123.000 123.000 125.863 -2.863 RESID 52 (A): HA 4.550 4.550 4.205 0.345 RESID 52 (A): C 177.300 177.300 175.467 1.833 RESID 52 (A): CA 52.800 52.800 52.482 0.318 RESID 52 (A): CB 23.100 23.100 20.257 2.843 RESID 53 (H): N 115.900 115.900 113.892 2.008 RESID 53 (H): HA 6.020 6.020 5.484 0.536 RESID 53 (H): C 174.200 174.200 173.166 1.034 RESID 53 (H): CA 55.200 55.200 53.297 1.903 RESID 53 (H): CB 32.100 32.100 31.802 0.298 RESID 54 (F): N 115.800 115.800 114.864 0.936 RESID 54 (F): HA 5.150 5.150 5.090 0.060 RESID 54 (F): C 172.600 172.600 173.052 -0.452 RESID 54 (F): CA 55.500 55.500 56.203 -0.703 RESID 54 (F): CB 41.700 41.700 41.569 0.131 RESID 55 (T): N 118.300 118.300 114.750 3.550 RESID 55 (T): HA 4.770 4.770 5.385 -0.615 RESID 55 (T): C 171.800 171.800 173.228 -1.428 RESID 55 (T): CA 61.000 61.000 60.048 0.952 RESID 55 (T): CB 70.200 70.200 71.655 -1.455 RESID 56 (G): N 110.500 110.500 110.772 -0.272 RESID 56 (G): C 171.100 171.100 171.954 -0.854 RESID 56 (G): CA 44.300 44.300 45.223 -0.923 RESID 57 (R): N 123.800 123.800 126.544 -2.744 RESID 57 (R): HA 4.660 4.660 4.499 0.161 RESID 57 (R): C 172.900 172.900 174.927 -2.027 RESID 57 (R): CA 55.300 55.300 55.032 0.268 RESID 57 (R): CB 32.500 32.500 31.276 1.224 RESID 58 (N): N 127.200 127.200 125.237 1.963 RESID 58 (N): HA 5.060 5.060 4.859 0.201 RESID 58 (N): C 173.100 173.100 173.329 -0.229 RESID 58 (N): CA 51.900 51.900 53.480 -1.580 RESID 58 (N): CB 38.800 38.800 40.957 -2.157 RESID 59 (V): N 121.400 121.400 125.752 -4.352 RESID 59 (V): HA 4.680 4.680 4.550 0.130 RESID 59 (V): C 175.100 175.100 173.725 1.375 RESID 59 (V): CA 62.400 62.400 60.027 2.373 RESID 59 (V): CB 35.800 35.800 33.652 2.148 RESID 60 (T): N 118.000 118.000 120.132 -2.132 RESID 60 (T): HA 5.000 5.000 5.079 -0.079 RESID 60 (T): CA 58.900 58.900 58.198 0.702 RESID 60 (T): CB 70.200 70.200 70.686 -0.487 RESID 61 (P): HA 4.280 4.280 4.363 -0.083 RESID 61 (P): C 177.700 177.700 177.120 0.580 RESID 61 (P): CA 65.500 65.500 64.677 0.823 RESID 61 (P): CB 31.800 31.800 32.127 -0.327 RESID 62 (E): N 111.700 111.700 118.642 -6.942 RESID 62 (E): HA 4.280 4.280 4.240 0.040 RESID 62 (E): C 176.500 176.500 177.114 -0.614 RESID 62 (E): CA 57.600 57.600 57.534 0.066 RESID 62 (E): CB 31.000 31.000 30.058 0.942 RESID 63 (R): N 118.000 118.000 117.965 0.035 RESID 63 (R): HA 4.690 4.690 4.609 0.081 RESID 63 (R): C 174.000 174.000 173.833 0.167 RESID 63 (R): CA 56.700 56.700 56.126 0.574 RESID 63 (R): CB 33.700 33.700 33.008 0.692 RESID 64 (T): N 120.700 120.700 123.210 -2.510 RESID 64 (T): HA 5.780 5.780 5.307 0.473 RESID 64 (T): C 174.000 174.000 173.082 0.918 RESID 64 (T): CA 61.600 61.600 61.522 0.078 RESID 64 (T): CB 71.700 71.700 70.559 1.141 RESID 65 (W): N 128.000 128.000 128.988 -0.988 RESID 65 (W): HA 5.170 5.170 4.886 0.284 RESID 65 (W): C 172.800 172.800 173.861 -1.061 RESID 65 (W): CA 57.300 57.300 56.876 0.424 RESID 65 (W): CB 32.900 32.900 33.675 -0.775 RESID 66 (E): N 120.800 120.800 122.470 -1.670 RESID 66 (E): HA 5.590 5.590 4.515 1.075 RESID 66 (E): C 177.300 177.300 175.294 2.006 RESID 66 (E): CA 54.200 54.200 54.807 -0.607 RESID 66 (E): CB 32.700 32.700 31.197 1.503 RESID 67 (T): N 113.700 113.700 116.385 -2.685 RESID 67 (T): HA 4.750 4.750 4.571 0.179 RESID 67 (T): C 173.300 173.300 174.363 -1.063 RESID 67 (T): CA 59.500 59.500 61.356 -1.856 RESID 67 (T): CB 71.500 71.500 70.303 1.197 RESID 68 (R): N 125.300 125.300 126.969 -1.669 RESID 68 (R): HA 4.860 4.860 4.591 0.269 RESID 68 (R): C 175.700 175.700 175.555 0.145 RESID 68 (R): CA 55.000 55.000 54.533 0.467 RESID 68 (R): CB 31.700 31.700 31.338 0.362 RESID 69 (S): N 122.000 122.000 119.637 2.363 RESID 69 (S): HA 5.570 5.570 5.013 0.557 RESID 69 (S): C 172.200 172.200 172.604 -0.404 RESID 69 (S): CA 58.000 58.000 57.662 0.338 RESID 69 (S): CB 66.700 66.700 65.069 1.631 RESID 70 (E): N 121.900 121.900 126.713 -4.813 RESID 70 (E): HA 5.200 5.200 4.654 0.546 RESID 70 (E): C 176.000 176.000 175.901 0.099 RESID 70 (E): CA 53.600 53.600 54.996 -1.396 RESID 70 (E): CB 34.700 34.700 31.073 3.627 RESID 71 (V): N 126.600 126.600 125.570 1.030 RESID 71 (V): HA 4.250 4.250 4.165 0.085 RESID 71 (V): C 177.600 177.600 176.902 0.698 RESID 71 (V): CA 64.800 64.800 63.331 1.469 RESID 71 (V): CB 32.200 32.200 30.384 1.817 RESID 72 (I): N 123.200 123.200 126.033 -2.833 RESID 72 (I): HA 4.730 4.730 4.291 0.439 RESID 72 (I): C 175.200 175.200 175.421 -0.221 RESID 72 (I): CA 62.000 62.000 62.306 -0.306 RESID 72 (I): CB 39.600 39.600 38.740 0.860 RESID 73 (V): N 121.700 121.700 120.577 1.123 RESID 73 (V): HA 4.200 4.200 4.427 -0.227 RESID 73 (V): C 172.000 172.000 173.512 -1.512 RESID 73 (V): CA 62.100 62.100 60.952 1.148 RESID 73 (V): CB 34.700 34.700 36.037 -1.337 RESID 74 (A): N 131.100 131.100 130.869 0.231 RESID 74 (A): HA 5.320 5.320 5.196 0.124 RESID 74 (A): C 174.900 174.900 176.116 -1.216 RESID 74 (A): CA 52.700 52.700 51.311 1.389 RESID 74 (A): CB 18.300 18.300 20.596 -2.296 RESID 75 (E): N 126.100 126.100 125.225 0.875 RESID 75 (E): HA 4.970 4.970 4.715 0.255 RESID 75 (E): CA 52.100 52.100 52.533 -0.433 RESID 75 (E): CB 31.300 31.300 30.243 1.057 RESID 76 (P): HA 2.620 2.620 4.284 -1.664 RESID 76 (P): CA 63.900 63.900 63.860 0.040 RESID 76 (P): CB 31.900 31.900 31.474 0.426 RESID 77 (N): HA 3.760 3.760 2.991 0.769 RESID 77 (N): C 172.700 172.700 174.146 -1.446 RESID 77 (N): CA 55.100 55.100 53.985 1.115 RESID 77 (N): CB 36.900 36.900 37.099 -0.199 RESID 78 (R): N 115.300 115.300 116.582 -1.282 RESID 78 (R): HA 4.900 4.900 4.586 0.314 RESID 78 (R): C 176.000 176.000 174.024 1.976 RESID 78 (R): CA 58.300 58.300 57.243 1.057 RESID 78 (R): CB 34.000 34.000 33.438 0.562 RESID 79 (C): N 117.700 117.700 116.372 1.328 RESID 79 (C): HA 5.670 5.670 5.266 0.404 RESID 79 (C): C 172.200 172.200 173.165 -0.965 RESID 79 (C): CA 58.200 58.200 58.319 -0.119 RESID 79 (C): CB 29.500 29.500 32.462 -2.962 RESID 80 (F): N 129.500 129.500 123.840 5.660 RESID 80 (F): HA 5.520 5.520 5.082 0.438 RESID 80 (F): C 173.400 173.400 173.721 -0.321 RESID 80 (F): CA 57.900 57.900 57.189 0.711 RESID 80 (F): CB 43.800 43.800 42.536 1.264 RESID 81 (G): N 114.500 114.500 114.904 -0.404 RESID 81 (G): C 171.900 171.900 172.078 -0.178 RESID 81 (G): CA 46.600 46.600 44.453 2.147 RESID 82 (W): N 121.700 121.700 120.996 0.704 RESID 82 (W): HA 5.790 5.790 5.588 0.202 RESID 82 (W): C 171.500 171.500 173.596 -2.096 RESID 82 (W): CA 57.400 57.400 54.585 2.815 RESID 82 (W): CB 33.900 33.900 32.145 1.754 RESID 83 (S): N 113.600 113.600 116.850 -3.250 RESID 83 (S): HA 5.680 5.680 4.879 0.801 RESID 83 (S): C 174.500 174.500 174.357 0.143 RESID 83 (S): CA 54.800 54.800 56.081 -1.281 RESID 83 (S): CB 66.700 66.700 64.065 2.635 RESID 84 (V): N 125.400 125.400 127.243 -1.843 RESID 84 (V): HA 4.850 4.850 4.448 0.402 RESID 84 (V): C 176.500 176.500 176.140 0.360 RESID 84 (V): CA 61.400 61.400 62.961 -1.561 RESID 84 (V): CB 34.600 34.600 31.328 3.272 RESID 85 (T): N 120.300 120.300 122.562 -2.262 RESID 85 (T): HA 3.720 3.720 3.918 -0.198 RESID 85 (T): C 173.500 173.500 174.155 -0.655 RESID 85 (T): CA 62.900 62.900 64.248 -1.348 RESID 85 (T): CB 66.600 66.600 67.960 -1.360 RESID 86 (D): N 119.000 119.000 125.686 -6.686 RESID 86 (D): HA 4.220 4.220 4.186 0.034 RESID 86 (D): C 177.100 177.100 175.355 1.745 RESID 86 (D): CA 54.700 54.700 56.987 -2.287 RESID 86 (D): CB 39.700 39.700 40.427 -0.727 RESID 87 (G): N 103.400 103.400 106.570 -3.170 RESID 87 (G): C 175.000 175.000 173.685 1.315 RESID 87 (G): CA 45.600 45.600 44.882 0.718 RESID 88 (N): N 122.300 122.300 120.402 1.898 RESID 88 (N): HA 4.110 4.110 4.579 -0.469 RESID 88 (N): C 174.500 174.500 174.554 -0.054 RESID 88 (N): CA 55.600 55.600 55.207 0.393 RESID 88 (N): CB 38.200 38.200 39.743 -1.543 RESID 89 (V): N 115.700 115.700 116.692 -0.992 RESID 89 (V): HA 4.830 4.830 4.334 0.496 RESID 89 (V): C 174.700 174.700 174.955 -0.255 RESID 89 (V): CA 59.600 59.600 60.999 -1.399 RESID 89 (V): CB 37.000 37.000 34.760 2.240 RESID 90 (K): N 123.600 123.600 121.778 1.822 RESID 90 (K): HA 5.010 5.010 4.773 0.237 RESID 90 (K): C 174.100 174.100 174.106 -0.006 RESID 90 (K): CA 54.900 54.900 55.831 -0.931 RESID 90 (K): CB 36.300 36.300 35.795 0.505 RESID 91 (W): N 124.600 124.600 126.623 -2.023 RESID 91 (W): HA 5.100 5.100 5.070 0.030 RESID 91 (W): C 174.600 174.600 174.970 -0.370 RESID 91 (W): CA 54.900 54.900 54.782 0.118 RESID 91 (W): CB 30.800 30.800 31.018 -0.218 RESID 92 (I): N 118.000 118.000 122.191 -4.191 RESID 92 (I): HA 4.560 4.560 4.355 0.205 RESID 92 (I): C 176.300 176.300 174.474 1.826 RESID 92 (I): CA 60.800 60.800 58.938 1.862 RESID 92 (I): CB 42.100 42.100 39.037 3.063 RESID 93 (Y): N 127.700 127.700 127.710 -0.010 RESID 93 (Y): HA 5.850 5.850 5.208 0.642 RESID 93 (Y): C 175.300 175.300 176.015 -0.715 RESID 93 (Y): CA 57.100 57.100 56.875 0.225 RESID 93 (Y): CB 40.800 40.800 40.564 0.236 RESID 94 (S): N 117.900 117.900 118.097 -0.197 RESID 94 (S): HA 5.510 5.510 4.902 0.608 RESID 94 (S): C 172.700 172.700 173.059 -0.359 RESID 94 (S): CA 57.300 57.300 58.116 -0.816 RESID 94 (S): CB 65.600 65.600 65.431 0.169 RESID 95 (M): N 119.600 119.600 125.361 -5.761 RESID 95 (M): HA 5.840 5.840 4.998 0.842 RESID 95 (M): C 173.800 173.800 175.625 -1.825 RESID 95 (M): CA 54.200 54.200 53.886 0.313 RESID 95 (M): CB 37.400 37.400 33.907 3.493 RESID 96 (E): N 119.100 119.100 124.300 -5.200 RESID 96 (E): HA 4.970 4.970 4.813 0.157 RESID 96 (E): CA 52.900 52.900 52.612 0.288 RESID 96 (E): CB 33.000 33.000 29.821 3.179 RESID 97 (P): HA 4.820 4.820 4.464 0.356 RESID 97 (P): C 176.300 176.300 176.472 -0.172 RESID 97 (P): CA 63.100 63.100 62.671 0.429 RESID 97 (P): CB 32.700 32.700 31.347 1.353 RESID 98 (L): N 122.900 122.900 126.726 -3.826 RESID 98 (L): HA 4.530 4.530 4.494 0.036 RESID 98 (L): C 176.200 176.200 177.423 -1.223 RESID 98 (L): CA 54.200 54.200 53.923 0.277 RESID 98 (L): CB 44.100 44.100 42.520 1.580 RESID 99 (E): N 124.700 124.700 119.300 5.400 RESID 99 (E): HA 3.860 3.860 4.227 -0.367 RESID 99 (E): C 176.900 176.900 177.988 -1.088 RESID 99 (E): CA 59.500 59.500 58.383 1.117 RESID 99 (E): CB 28.000 28.000 29.913 -1.913 RESID 100 (E): N 118.200 118.200 119.038 -0.838 RESID 100 (E): HA 4.430 4.430 4.277 0.153 RESID 100 (E): C 176.200 176.200 176.828 -0.628 RESID 100 (E): CA 56.400 56.400 56.724 -0.324 RESID 100 (E): CB 29.900 29.900 30.147 -0.247 RESID 101 (G): N 110.100 110.100 105.971 4.129 RESID 101 (G): C 174.100 174.100 172.809 1.291 RESID 101 (G): CA 45.000 45.000 44.878 0.122 RESID 102 (T): N 120.200 120.200 115.805 4.395 RESID 102 (T): HA 4.850 4.850 5.078 -0.228 RESID 102 (T): C 172.700 172.700 173.723 -1.023 RESID 102 (T): CA 63.700 63.700 62.034 1.666 RESID 102 (T): CB 73.600 73.600 72.047 1.553 RESID 103 (V): N 125.600 125.600 127.758 -2.158 RESID 103 (V): HA 4.910 4.910 4.493 0.417 RESID 103 (V): C 175.000 175.000 175.277 -0.277 RESID 103 (V): CA 61.300 61.300 61.915 -0.615 RESID 103 (V): CB 32.700 32.700 31.636 1.064 RESID 104 (L): N 133.900 133.900 131.055 2.845 RESID 104 (L): HA 5.140 5.140 4.914 0.226 RESID 104 (L): C 173.800 173.800 175.517 -1.717 RESID 104 (L): CA 53.300 53.300 54.108 -0.808 RESID 104 (L): CB 46.100 46.100 43.087 3.013 RESID 105 (T): N 124.400 124.400 123.910 0.490 RESID 105 (T): HA 5.210 5.210 4.974 0.236 RESID 105 (T): C 173.500 173.500 173.029 0.471 RESID 105 (T): CA 61.500 61.500 61.863 -0.363 RESID 105 (T): CB 71.100 71.100 70.606 0.494 RESID 106 (E): N 126.900 126.900 127.760 -0.860 RESID 106 (E): HA 5.360 5.360 4.995 0.365 RESID 106 (E): C 173.400 173.400 175.087 -1.687 RESID 106 (E): CA 54.400 54.400 54.034 0.366 RESID 106 (E): CB 32.000 32.000 32.801 -0.801 RESID 107 (S): N 120.800 120.800 120.744 0.056 RESID 107 (S): HA 5.470 5.470 4.809 0.661 RESID 107 (S): C 171.600 171.600 173.011 -1.411 RESID 107 (S): CA 56.000 56.000 57.380 -1.380 RESID 107 (S): CB 66.700 66.700 64.220 2.480 RESID 108 (W): N 124.600 124.600 129.252 -4.652 RESID 108 (W): HA 4.680 4.680 4.280 0.400 RESID 108 (W): C 175.000 175.000 174.291 0.709 RESID 108 (W): CA 55.900 55.900 56.541 -0.641 RESID 108 (W): CB 33.600 33.600 30.536 3.064 RESID 109 (E): N 127.200 127.200 127.050 0.150 RESID 109 (E): HA 4.500 4.500 4.055 0.445 RESID 109 (E): C 172.300 172.300 173.779 -1.479 RESID 109 (E): CA 54.100 54.100 54.740 -0.640 RESID 109 (E): CB 32.900 32.900 33.067 -0.167 RESID 110 (F): N 129.400 129.400 126.301 3.099 RESID 110 (F): HA 4.690 4.690 4.571 0.119 RESID 110 (F): C 177.100 177.100 174.758 2.342 RESID 110 (F): CA 54.000 54.000 56.496 -2.496 RESID 110 (F): CB 38.500 38.500 41.822 -3.322 RESID 111 (T): N 117.800 117.800 117.960 -0.160 RESID 111 (T): HA 4.510 4.510 4.654 -0.144 RESID 111 (T): CA 61.800 61.800 58.367 3.433 RESID 111 (T): CB 66.100 66.100 68.908 -2.808 RESID 113 (K): HA 3.990 3.990 4.052 -0.062 RESID 113 (K): C 179.200 179.200 178.451 0.749 RESID 114 (G): N 110.100 110.100 105.994 4.106 RESID 114 (G): CA 47.100 47.100 46.636 0.464 RESID 115 (Q): N 121.100 121.100 121.851 -0.751 RESID 115 (Q): HA 4.010 4.010 4.263 -0.253 RESID 115 (Q): C 178.000 178.000 178.266 -0.266 RESID 115 (Q): CA 59.900 59.900 58.825 1.075 RESID 115 (Q): CB 29.400 29.400 28.870 0.530 RESID 116 (R): HA 4.140 4.140 4.168 -0.028 RESID 116 (R): C 177.900 177.900 178.437 -0.537 RESID 116 (R): CA 59.500 59.500 59.112 0.388 RESID 116 (R): CB 30.000 30.000 29.610 0.390 RESID 117 (F): N 120.800 120.800 118.626 2.174 RESID 117 (F): HA 4.470 4.470 4.186 0.284 RESID 117 (F): C 178.100 178.100 177.341 0.759 RESID 117 (F): CA 61.200 61.200 61.956 -0.756 RESID 117 (F): CB 39.000 39.000 38.574 0.426 RESID 118 (F): N 119.600 119.600 116.107 3.493 RESID 118 (F): HA 4.230 4.230 4.303 -0.073 RESID 118 (F): C 178.500 178.500 177.787 0.713 RESID 118 (F): CA 62.300 62.300 61.559 0.741 RESID 118 (F): CB 39.200 39.200 38.831 0.369 RESID 119 (H): N 120.900 120.900 119.585 1.315 RESID 119 (H): HA 4.620 4.620 4.501 0.119 RESID 119 (H): C 178.500 178.500 177.547 0.953 RESID 119 (H): CA 59.900 59.900 58.965 0.935 RESID 119 (H): CB 29.700 29.700 30.489 -0.789 RESID 120 (D): N 120.400 120.400 120.246 0.154 RESID 120 (D): HA 4.330 4.330 4.406 -0.076 RESID 120 (D): C 177.500 177.500 177.541 -0.041 RESID 120 (D): CA 57.200 57.200 56.471 0.729 RESID 120 (D): CB 40.500 40.500 40.956 -0.456 RESID 121 (K): N 118.100 118.100 118.205 -0.105 RESID 121 (K): HA 3.810 3.810 3.914 -0.104 RESID 121 (K): C 178.200 178.200 178.181 0.019 RESID 121 (K): CA 58.100 58.100 58.434 -0.334 RESID 121 (K): CB 33.200 33.200 32.666 0.534 RESID 122 (F): N 112.800 112.800 116.313 -3.513 RESID 122 (F): HA 4.680 4.680 4.560 0.120 RESID 122 (F): C 177.600 177.600 177.127 0.473 RESID 122 (F): CA 58.100 58.100 58.711 -0.611 RESID 122 (F): CB 40.000 40.000 40.112 -0.112 RESID 123 (G): N 112.200 112.200 108.750 3.450 RESID 123 (G): CA 47.300 47.300 46.862 0.438 RESID 124 (D): HA 4.580 4.580 4.398 0.182 RESID 124 (D): C 177.700 177.700 178.001 -0.301 RESID 124 (D): CA 56.800 56.800 57.599 -0.799 RESID 124 (D): CB 40.100 40.100 40.758 -0.659 RESID 125 (K): N 118.400 118.400 119.675 -1.275 RESID 125 (K): HA 4.670 4.670 3.875 0.795 RESID 125 (K): C 177.100 177.100 178.238 -1.138 RESID 125 (K): CA 56.000 56.000 59.920 -3.920 RESID 125 (K): CB 32.300 32.300 32.400 -0.100 RESID 126 (S): N 116.600 116.600 114.743 1.857 RESID 126 (S): HA 3.830 3.830 4.263 -0.433 RESID 126 (S): C 175.700 175.700 177.019 -1.319 RESID 126 (S): CA 62.700 62.700 61.502 1.198 RESID 126 (S): CB 63.000 63.000 62.615 0.385 RESID 127 (I): N 122.300 122.300 121.747 0.553 RESID 127 (I): HA 3.810 3.810 3.656 0.154 RESID 127 (I): C 178.500 178.500 178.360 0.140 RESID 127 (I): CA 65.000 65.000 65.492 -0.492 RESID 127 (I): CB 36.800 36.800 37.921 -1.121 RESID 128 (E): N 120.500 120.500 118.633 1.867 RESID 128 (E): HA 4.100 4.100 4.025 0.075 RESID 128 (E): C 179.400 179.400 178.749 0.651 RESID 128 (E): CA 59.300 59.300 59.522 -0.222 RESID 128 (E): CB 29.700 29.700 29.214 0.486 RESID 129 (E): N 118.800 118.800 120.408 -1.608 RESID 129 (E): HA 3.910 3.910 3.983 -0.073 RESID 129 (E): C 179.900 179.900 178.916 0.984 RESID 129 (E): CA 59.000 59.000 59.083 -0.083 RESID 129 (E): CB 29.200 29.200 29.708 -0.508 RESID 130 (I): N 122.700 122.700 119.456 3.244 RESID 130 (I): HA 3.480 3.480 3.601 -0.121 RESID 130 (I): C 177.600 177.600 177.229 0.371 RESID 130 (I): CA 66.400 66.400 64.600 1.800 RESID 130 (I): CB 38.300 38.300 37.910 0.390 RESID 131 (E): N 120.100 120.100 120.079 0.021 RESID 131 (E): HA 4.390 4.390 3.965 0.425 RESID 131 (E): C 178.800 178.800 178.577 0.223 RESID 131 (E): CA 58.600 58.600 59.810 -1.210 RESID 131 (E): CB 28.900 28.900 29.284 -0.384 RESID 132 (K): N 118.300 118.300 118.743 -0.443 RESID 132 (K): HA 3.960 3.960 3.997 -0.037 RESID 132 (K): C 180.400 180.400 179.305 1.095 RESID 132 (K): CA 60.300 60.300 59.123 1.177 RESID 132 (K): CB 32.700 32.700 32.236 0.465 RESID 133 (R): N 118.400 118.400 119.374 -0.974 RESID 133 (R): HA 4.060 4.060 3.911 0.149 RESID 133 (R): C 178.600 178.600 178.324 0.276 RESID 133 (R): CA 58.000 58.000 59.328 -1.328 RESID 133 (R): CB 29.400 29.400 29.948 -0.548 RESID 134 (R): N 122.500 122.500 120.405 2.095 RESID 134 (R): HA 3.610 3.610 3.462 0.148 RESID 134 (R): C 177.600 177.600 178.134 -0.534 RESID 134 (R): CA 59.400 59.400 59.256 0.144 RESID 134 (R): CB 31.000 31.000 30.076 0.924 RESID 135 (L): N 118.200 118.200 119.007 -0.807 RESID 135 (L): HA 3.810 3.810 3.876 -0.066 RESID 135 (L): C 179.700 179.700 178.386 1.314 RESID 135 (L): CA 57.700 57.700 57.272 0.428 RESID 135 (L): CB 41.400 41.400 41.580 -0.179 RESID 136 (A): N 120.400 120.400 120.773 -0.373 RESID 136 (A): HA 4.030 4.030 3.914 0.116 RESID 136 (A): C 180.500 180.500 179.263 1.237 RESID 136 (A): CA 54.700 54.700 54.552 0.148 RESID 136 (A): CB 18.100 18.100 18.022 0.078 RESID 137 (A): N 123.200 123.200 121.570 1.630 RESID 137 (A): HA 3.900 3.900 3.828 0.072 RESID 137 (A): C 178.700 178.700 179.232 -0.532 RESID 137 (A): CA 55.300 55.300 54.424 0.876 RESID 137 (A): CB 15.800 15.800 17.546 -1.746 RESID 138 (I): N 115.400 115.400 117.085 -1.685 RESID 138 (I): HA 2.830 2.830 2.968 -0.138 RESID 138 (I): C 177.800 177.800 177.399 0.401 RESID 138 (I): CA 64.200 64.200 64.580 -0.380 RESID 138 (I): CB 37.400 37.400 37.211 0.189 RESID 139 (T): N 109.500 109.500 113.071 -3.571 RESID 139 (T): HA 4.150 4.150 4.023 0.127 RESID 139 (T): C 177.300 177.300 175.817 1.483 RESID 139 (T): CA 64.000 64.000 65.298 -1.298 RESID 139 (T): CB 69.600 69.600 68.896 0.704 RESID 140 (G): N 110.800 110.800 109.066 1.734 RESID 140 (G): C 176.700 176.700 175.602 1.098 RESID 140 (G): CA 46.800 46.800 46.219 0.581 RESID 141 (I): N 122.700 122.700 122.250 0.450 RESID 141 (I): HA 4.160 4.160 4.120 0.040 RESID 141 (I): CA 68.300 68.300 65.032 3.268 RESID 141 (I): CB 36.300 36.300 35.247 1.053 RESID 142 (P): HA 4.350 4.350 4.365 -0.015 RESID 142 (P): C 179.300 179.300 178.916 0.384 RESID 142 (P): CA 66.700 66.700 66.151 0.549 RESID 142 (P): CB 31.200 31.200 31.015 0.185 RESID 143 (E): N 113.900 113.900 119.735 -5.835 RESID 143 (E): HA 4.170 4.170 4.122 0.048 RESID 143 (E): C 179.600 179.600 178.736 0.864 RESID 143 (E): CA 59.300 59.300 59.544 -0.244 RESID 143 (E): CB 30.000 30.000 28.940 1.060 RESID 144 (T): N 119.900 119.900 117.449 2.451 RESID 144 (T): HA 4.290 4.290 4.077 0.213 RESID 144 (T): C 175.800 175.800 177.033 -1.233 RESID 144 (T): CA 67.000 67.000 66.594 0.407 RESID 144 (T): CB 69.500 69.500 68.842 0.658 RESID 145 (L): N 120.300 120.300 121.261 -0.961 RESID 145 (L): HA 3.910 3.910 4.125 -0.215 RESID 145 (L): C 178.700 178.700 178.840 -0.140 RESID 145 (L): CA 58.600 58.600 58.039 0.561 RESID 145 (L): CB 40.500 40.500 40.548 -0.048 RESID 146 (V): N 117.600 117.600 118.410 -0.810 RESID 146 (V): HA 3.680 3.680 3.804 -0.124 RESID 146 (V): C 177.700 177.700 178.286 -0.586 RESID 146 (V): CA 66.100 66.100 65.676 0.424 RESID 146 (V): CB 32.000 32.000 30.551 1.449 RESID 147 (A): N 123.600 123.600 123.051 0.549 RESID 147 (A): HA 4.230 4.230 4.140 0.090 RESID 147 (A): C 180.400 180.400 180.170 0.230 RESID 147 (A): CA 55.600 55.600 55.166 0.434 RESID 147 (A): CB 18.800 18.800 18.236 0.564 RESID 148 (I): N 119.600 119.600 119.200 0.400 RESID 148 (I): HA 3.310 3.310 3.639 -0.329 RESID 148 (I): C 177.100 177.100 177.618 -0.518 RESID 148 (I): CA 66.300 66.300 65.041 1.259 RESID 148 (I): CB 38.200 38.200 37.905 0.295 RESID 149 (Q): N 119.200 119.200 120.090 -0.890 RESID 149 (Q): HA 3.670 3.670 3.884 -0.214 RESID 149 (Q): C 178.000 178.000 178.175 -0.175 RESID 149 (Q): CA 60.100 60.100 59.562 0.538 RESID 149 (Q): CB 29.600 29.600 28.924 0.676 RESID 150 (R): N 120.500 120.500 118.398 2.102 RESID 150 (R): HA 4.050 4.050 4.266 -0.216 RESID 150 (R): C 179.000 179.000 178.647 0.353 RESID 150 (R): CA 59.300 59.300 58.754 0.546 RESID 150 (R): CB 30.000 30.000 29.109 0.891 RESID 151 (I): N 119.100 119.100 118.960 0.140 RESID 151 (I): HA 3.650 3.650 3.918 -0.268 RESID 151 (I): C 178.500 178.500 177.128 1.372 RESID 151 (I): CA 65.300 65.300 63.575 1.725 RESID 151 (I): CB 39.000 39.000 38.194 0.806 RESID 152 (L): N 117.100 117.100 119.574 -2.474 RESID 152 (L): HA 4.080 4.080 4.061 0.019 RESID 152 (L): C 178.700 178.700 178.931 -0.231 RESID 152 (L): CA 57.000 57.000 57.164 -0.164 RESID 152 (L): CB 42.900 42.900 41.650 1.250 RESID 153 (E): N 117.800 117.800 119.193 -1.393 RESID 153 (E): HA 4.170 4.170 4.112 0.058 RESID 153 (E): C 178.300 178.300 178.380 -0.080 RESID 153 (E): CA 58.700 58.700 58.989 -0.289 RESID 153 (E): CB 29.300 29.300 29.781 -0.481 RESID 154 (V): N 119.500 119.500 118.123 1.377 RESID 154 (V): HA 4.000 4.000 4.032 -0.032 RESID 154 (V): C 177.500 177.500 178.338 -0.838 RESID 154 (V): CA 64.700 64.700 65.496 -0.796 RESID 154 (V): CB 32.200 32.200 31.785 0.416 RESID 155 (E): N 121.300 121.300 120.044 1.256 RESID 155 (E): HA 4.180 4.180 4.314 -0.134 RESID 155 (E): C 177.600 177.600 178.934 -1.334 RESID 155 (E): CA 58.000 58.000 57.678 0.322 RESID 155 (E): CB 29.700 29.700 29.220 0.480 RESID 156 (L): N 120.800 120.800 118.228 2.572 RESID 156 (L): HA 4.230 4.230 4.085 0.145 RESID 156 (L): C 178.000 178.000 177.722 0.278 RESID 156 (L): CA 56.200 56.200 56.726 -0.526 RESID 156 (L): CB 42.300 42.300 41.534 0.766 RESID 157 (E): N 119.700 119.700 117.843 1.857 RESID 157 (E): HA 4.130 4.130 3.992 0.138 RESID 157 (E): C 177.000 177.000 178.282 -1.282 RESID 157 (E): CA 57.400 57.400 57.840 -0.440 RESID 157 (E): CB 29.800 29.800 29.861 -0.062 RESID 158 (H): N 117.700 117.700 118.944 -1.244 RESID 158 (H): HA 4.630 4.630 4.282 0.348 RESID 158 (H): C 173.900 173.900 175.755 -1.855 RESID 158 (H): CA 56.000 56.000 58.059 -2.059 RESID 158 (H): CB 30.000 30.000 30.784 -0.784 RESID 159 (H): N 125.200 125.200 116.340 8.860 RESID 159 (H): HA 4.440 4.440 4.299 0.141 RESID 159 (H): CA 57.300 57.300 56.457 0.843 RESID 159 (H): CB 28.800 28.800 26.624 2.176 N HA C CA CB H RESID 3 (K): ----- 0.080 0.395 0.489 1.196 ----- RESID 4 (S): 3.399 -0.203 -0.374 2.304 -0.244 ----- RESID 5 (L): 4.106 0.272 -0.383 -1.430 2.092 ----- RESID 6 (T): -1.816 1.177 1.889 -0.671 1.072 ----- RESID 7 (F): 2.103 -0.097 -0.927 1.976 0.507 ----- RESID 8 (E): 0.014 0.817 -1.272 -0.360 0.580 ----- RESID 9 (D): -1.432 0.075 -0.074 -0.583 1.052 ----- RESID 10 (S): -2.933 0.264 -0.083 0.295 2.310 ----- RESID 11 (I): -1.193 0.112 -1.955 -0.053 1.479 ----- RESID 12 (N): -2.144 0.317 -0.269 -0.291 0.737 ----- RESID 13 (I): -2.982 0.255 0.072 -0.451 2.766 ----- RESID 14 (A): 4.331 0.331 -0.836 -0.968 -1.228 ----- RESID 15 (A): -3.233 -0.006 ----- -0.261 -0.148 ----- RESID 16 (P): ----- -0.024 1.742 -0.911 0.255 ----- RESID 17 (I): 0.099 0.259 -0.972 1.068 0.442 ----- RESID 18 (N): -0.722 0.310 0.994 -0.611 -0.918 ----- RESID 19 (Q): 2.148 -0.296 0.487 0.182 -0.166 ----- RESID 20 (V): -1.876 -0.122 -0.359 -0.917 -0.870 ----- RESID 21 (Y): -0.823 -0.448 1.096 1.349 -0.048 ----- RESID 22 (A): -0.168 -0.195 -0.160 0.566 0.242 ----- RESID 23 (L): -1.353 -0.020 -0.643 2.458 1.043 ----- RESID 24 (V): 11.356 -0.381 -0.979 -0.285 -1.484 ----- RESID 25 (S): -4.365 -1.621 ----- 0.577 -0.904 ----- RESID 26 (D): ----- 1.158 -0.352 -3.262 -2.275 ----- RESID 27 (I): 7.986 -0.712 3.211 0.652 -1.829 ----- RESID 28 (T): -0.643 0.015 1.703 2.194 0.479 ----- RESID 29 (R): -2.316 -0.263 ----- 0.680 -1.548 ----- RESID 30 (T): ----- 0.937 0.174 3.882 -1.962 ----- RESID 31 (G): -5.974 ----- 1.370 0.463 ----- ----- RESID 32 (E): -3.971 -0.386 0.487 4.583 1.386 ----- RESID 33 (W): -8.366 0.516 -0.432 -1.586 3.967 ----- RESID 34 (S): 4.415 0.283 ----- -2.591 0.006 ----- RESID 35 (P): ----- 0.207 -0.093 -1.085 0.488 ----- RESID 36 (V): 6.786 -0.615 -0.972 0.366 0.062 ----- RESID 37 (C): 0.292 -0.623 -0.841 1.053 -1.696 ----- RESID 38 (E): 2.705 0.074 0.918 -1.246 1.447 ----- RESID 39 (K): 1.822 -0.300 -0.854 0.737 -0.385 ----- RESID 40 (C): 4.913 0.176 -1.004 -0.657 1.363 ----- RESID 41 (W): -3.232 -0.131 0.263 0.121 -0.118 ----- RESID 42 (W): -3.754 -0.001 1.365 0.387 -0.648 ----- RESID 43 (D): 3.175 0.017 -1.411 -0.775 -0.310 ----- RESID 44 (E): -0.630 0.145 -1.888 -1.883 1.014 ----- RESID 45 (D): 0.215 0.024 -2.116 -0.467 -0.840 ----- RESID 46 (E): 0.708 0.064 -1.760 -0.344 0.047 ----- RESID 47 (G): -2.026 ----- ----- -0.695 ----- ----- RESID 48 (P): ----- -0.242 -2.737 0.274 -1.862 ----- RESID 49 (V): 3.563 -0.012 -0.218 0.353 1.221 ----- RESID 50 (V): -2.254 -0.539 0.750 2.815 -0.564 ----- RESID 51 (G): -1.154 ----- 0.234 0.018 ----- ----- RESID 52 (A): -2.863 0.345 1.833 0.318 2.843 ----- RESID 53 (H): 2.008 0.536 1.034 1.903 0.298 ----- RESID 54 (F): 0.936 0.060 -0.452 -0.703 0.131 ----- RESID 55 (T): 3.550 -0.615 -1.428 0.952 -1.455 ----- RESID 56 (G): -0.272 ----- -0.854 -0.923 ----- ----- RESID 57 (R): -2.744 0.161 -2.027 0.268 1.224 ----- RESID 58 (N): 1.963 0.201 -0.229 -1.580 -2.157 ----- RESID 59 (V): -4.352 0.130 1.375 2.373 2.148 ----- RESID 60 (T): -2.132 -0.079 ----- 0.702 -0.487 ----- RESID 61 (P): ----- -0.083 0.580 0.823 -0.327 ----- RESID 62 (E): -6.942 0.040 -0.614 0.066 0.942 ----- RESID 63 (R): 0.035 0.081 0.167 0.574 0.692 ----- RESID 64 (T): -2.510 0.473 0.918 0.078 1.141 ----- RESID 65 (W): -0.988 0.284 -1.061 0.424 -0.775 ----- RESID 66 (E): -1.670 1.075 2.006 -0.607 1.503 ----- RESID 67 (T): -2.685 0.179 -1.063 -1.856 1.197 ----- RESID 68 (R): -1.669 0.269 0.145 0.467 0.362 ----- RESID 69 (S): 2.363 0.557 -0.404 0.338 1.631 ----- RESID 70 (E): -4.813 0.546 0.099 -1.396 3.627 ----- RESID 71 (V): 1.030 0.085 0.698 1.469 1.817 ----- RESID 72 (I): -2.833 0.439 -0.221 -0.306 0.860 ----- RESID 73 (V): 1.123 -0.227 -1.512 1.148 -1.337 ----- RESID 74 (A): 0.231 0.124 -1.216 1.389 -2.296 ----- RESID 75 (E): 0.875 0.255 ----- -0.433 1.057 ----- RESID 76 (P): ----- -1.664 ----- 0.040 0.426 ----- RESID 77 (N): ----- 0.769 -1.446 1.115 -0.199 ----- RESID 78 (R): -1.282 0.314 1.976 1.057 0.562 ----- RESID 79 (C): 1.328 0.404 -0.965 -0.119 -2.962 ----- RESID 80 (F): 5.660 0.438 -0.321 0.711 1.264 ----- RESID 81 (G): -0.404 ----- -0.178 2.147 ----- ----- RESID 82 (W): 0.704 0.202 -2.096 2.815 1.754 ----- RESID 83 (S): -3.250 0.801 0.143 -1.281 2.635 ----- RESID 84 (V): -1.843 0.402 0.360 -1.561 3.272 ----- RESID 85 (T): -2.262 -0.198 -0.655 -1.348 -1.360 ----- RESID 86 (D): -6.686 0.034 1.745 -2.287 -0.727 ----- RESID 87 (G): -3.170 ----- 1.315 0.718 ----- ----- RESID 88 (N): 1.898 -0.469 -0.054 0.393 -1.543 ----- RESID 89 (V): -0.992 0.496 -0.255 -1.399 2.240 ----- RESID 90 (K): 1.822 0.237 -0.006 -0.931 0.505 ----- RESID 91 (W): -2.023 0.030 -0.370 0.118 -0.218 ----- RESID 92 (I): -4.191 0.205 1.826 1.862 3.063 ----- RESID 93 (Y): -0.010 0.642 -0.715 0.225 0.236 ----- RESID 94 (S): -0.197 0.608 -0.359 -0.816 0.169 ----- RESID 95 (M): -5.761 0.842 -1.825 0.313 3.493 ----- RESID 96 (E): -5.200 0.157 ----- 0.288 3.179 ----- RESID 97 (P): ----- 0.356 -0.172 0.429 1.353 ----- RESID 98 (L): -3.826 0.036 -1.223 0.277 1.580 ----- RESID 99 (E): 5.400 -0.367 -1.088 1.117 -1.913 ----- RESID 100 (E): -0.838 0.153 -0.628 -0.324 -0.247 ----- RESID 101 (G): 4.129 ----- 1.291 0.122 ----- ----- RESID 102 (T): 4.395 -0.228 -1.023 1.666 1.553 ----- RESID 103 (V): -2.158 0.417 -0.277 -0.615 1.064 ----- RESID 104 (L): 2.845 0.226 -1.717 -0.808 3.013 ----- RESID 105 (T): 0.490 0.236 0.471 -0.363 0.494 ----- RESID 106 (E): -0.860 0.365 -1.687 0.366 -0.801 ----- RESID 107 (S): 0.056 0.661 -1.411 -1.380 2.480 ----- RESID 108 (W): -4.652 0.400 0.709 -0.641 3.064 ----- RESID 109 (E): 0.150 0.445 -1.479 -0.640 -0.167 ----- RESID 110 (F): 3.099 0.119 2.342 -2.496 -3.322 ----- RESID 111 (T): -0.160 -0.144 ----- 3.433 -2.808 ----- RESID 113 (K): ----- -0.062 0.749 ----- ----- ----- RESID 114 (G): 4.106 ----- ----- 0.464 ----- ----- RESID 115 (Q): -0.751 -0.253 -0.266 1.075 0.530 ----- RESID 116 (R): ----- -0.028 -0.537 0.388 0.390 ----- RESID 117 (F): 2.174 0.284 0.759 -0.756 0.426 ----- RESID 118 (F): 3.493 -0.073 0.713 0.741 0.369 ----- RESID 119 (H): 1.315 0.119 0.953 0.935 -0.789 ----- RESID 120 (D): 0.154 -0.076 -0.041 0.729 -0.456 ----- RESID 121 (K): -0.105 -0.104 0.019 -0.334 0.534 ----- RESID 122 (F): -3.513 0.120 0.473 -0.611 -0.112 ----- RESID 123 (G): 3.450 ----- ----- 0.438 ----- ----- RESID 124 (D): ----- 0.182 -0.301 -0.799 -0.659 ----- RESID 125 (K): -1.275 0.795 -1.138 -3.920 -0.100 ----- RESID 126 (S): 1.857 -0.433 -1.319 1.198 0.385 ----- RESID 127 (I): 0.553 0.154 0.140 -0.492 -1.121 ----- RESID 128 (E): 1.867 0.075 0.651 -0.222 0.486 ----- RESID 129 (E): -1.608 -0.073 0.984 -0.083 -0.508 ----- RESID 130 (I): 3.244 -0.121 0.371 1.800 0.390 ----- RESID 131 (E): 0.021 0.425 0.223 -1.210 -0.384 ----- RESID 132 (K): -0.443 -0.037 1.095 1.177 0.465 ----- RESID 133 (R): -0.974 0.149 0.276 -1.328 -0.548 ----- RESID 134 (R): 2.095 0.148 -0.534 0.144 0.924 ----- RESID 135 (L): -0.807 -0.066 1.314 0.428 -0.179 ----- RESID 136 (A): -0.373 0.116 1.237 0.148 0.078 ----- RESID 137 (A): 1.630 0.072 -0.532 0.876 -1.746 ----- RESID 138 (I): -1.685 -0.138 0.401 -0.380 0.189 ----- RESID 139 (T): -3.571 0.127 1.483 -1.298 0.704 ----- RESID 140 (G): 1.734 ----- 1.098 0.581 ----- ----- RESID 141 (I): 0.450 0.040 ----- 3.268 1.053 ----- RESID 142 (P): ----- -0.015 0.384 0.549 0.185 ----- RESID 143 (E): -5.835 0.048 0.864 -0.244 1.060 ----- RESID 144 (T): 2.451 0.213 -1.233 0.407 0.658 ----- RESID 145 (L): -0.961 -0.215 -0.140 0.561 -0.048 ----- RESID 146 (V): -0.810 -0.124 -0.586 0.424 1.449 ----- RESID 147 (A): 0.549 0.090 0.230 0.434 0.564 ----- RESID 148 (I): 0.400 -0.329 -0.518 1.259 0.295 ----- RESID 149 (Q): -0.890 -0.214 -0.175 0.538 0.676 ----- RESID 150 (R): 2.102 -0.216 0.353 0.546 0.891 ----- RESID 151 (I): 0.140 -0.268 1.372 1.725 0.806 ----- RESID 152 (L): -2.474 0.019 -0.231 -0.164 1.250 ----- RESID 153 (E): -1.393 0.058 -0.080 -0.289 -0.481 ----- RESID 154 (V): 1.377 -0.032 -0.838 -0.796 0.416 ----- RESID 155 (E): 1.256 -0.134 -1.334 0.322 0.480 ----- RESID 156 (L): 2.572 0.145 0.278 -0.526 0.766 ----- RESID 157 (E): 1.857 0.138 -1.282 -0.440 -0.062 ----- RESID 158 (H): -1.244 0.348 -1.855 -2.059 -0.784 ----- RESID 159 (H): 8.860 0.141 ----- 0.843 2.176 ----- DATA CS_STAT_INFO N RMS: 3.088 ppm Count: 142 Average Difference: 0.101 +/- 3.097 ppm DATA CS_STAT_INFO HA RMS: 0.419 ppm Count: 157 Average Difference: -0.088 +/- 0.411 ppm DATA CS_STAT_INFO C RMS: 1.074 ppm Count: 142 Average Difference: 0.094 +/- 1.073 ppm DATA CS_STAT_INFO CA RMS: 1.269 ppm Count: 156 Average Difference: -0.133 +/- 1.266 ppm DATA CS_STAT_INFO CB RMS: 1.430 ppm Count: 146 Average Difference: -0.373 +/- 1.385 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.400 4.400 4.657 -0.258 RESID 2 (P): CA 62.400 62.400 62.596 -0.196 RESID 2 (P): CB 32.800 32.800 30.351 2.449 RESID 3 (K): HA 4.480 4.480 3.948 0.532 RESID 3 (K): C 176.600 176.600 175.950 0.650 RESID 3 (K): CA 55.900 55.900 58.766 -2.865 RESID 3 (K): CB 34.200 34.200 32.831 1.369 RESID 4 (S): N 117.800 117.800 111.481 6.319 RESID 4 (S): HA 4.220 4.220 4.771 -0.551 RESID 4 (S): C 174.100 174.100 173.784 0.316 RESID 4 (S): CA 59.700 59.700 56.577 3.123 RESID 4 (S): CB 63.700 63.700 64.031 -0.331 RESID 5 (L): N 124.700 124.700 129.716 -5.016 RESID 5 (L): HA 4.800 4.800 4.394 0.406 RESID 5 (L): C 175.500 175.500 175.583 -0.083 RESID 5 (L): CA 54.000 54.000 54.402 -0.402 RESID 5 (L): CB 43.200 43.200 40.498 2.702 RESID 6 (T): N 111.200 111.200 114.097 -2.897 RESID 6 (T): HA 5.620 5.620 5.107 0.513 RESID 6 (T): C 174.500 174.500 173.985 0.515 RESID 6 (T): CA 59.700 59.700 59.614 0.086 RESID 6 (T): CB 73.000 73.000 70.629 2.372 RESID 7 (F): N 120.700 120.700 126.191 -5.491 RESID 7 (F): HA 4.750 4.750 4.936 -0.186 RESID 7 (F): C 172.100 172.100 173.231 -1.131 RESID 7 (F): CA 59.300 59.300 57.039 2.261 RESID 7 (F): CB 43.500 43.500 43.600 -0.100 RESID 8 (E): N 122.100 122.100 121.680 0.420 RESID 8 (E): HA 5.380 5.380 5.256 0.124 RESID 8 (E): C 172.500 172.500 173.969 -1.469 RESID 8 (E): CA 54.500 54.500 54.379 0.121 RESID 8 (E): CB 33.500 33.500 33.655 -0.155 RESID 9 (D): N 117.400 117.400 120.348 -2.948 RESID 9 (D): HA 4.820 4.820 4.825 -0.005 RESID 9 (D): C 173.500 173.500 173.763 -0.263 RESID 9 (D): CA 53.100 53.100 52.816 0.283 RESID 9 (D): CB 45.100 45.100 44.449 0.651 RESID 10 (S): N 113.600 113.600 116.478 -2.878 RESID 10 (S): HA 5.990 5.990 5.783 0.207 RESID 10 (S): C 172.600 172.600 173.178 -0.578 RESID 10 (S): CA 57.300 57.300 57.208 0.092 RESID 10 (S): CB 68.100 68.100 66.142 1.958 RESID 11 (I): N 122.700 122.700 122.534 0.166 RESID 11 (I): HA 4.520 4.520 4.521 -0.001 RESID 11 (I): C 171.300 171.300 173.455 -2.155 RESID 11 (I): CA 61.000 61.000 60.238 0.762 RESID 11 (I): CB 43.400 43.400 42.054 1.346 RESID 12 (N): N 124.600 124.600 125.747 -1.147 RESID 12 (N): HA 5.280 5.280 4.959 0.321 RESID 12 (N): C 174.700 174.700 174.786 -0.086 RESID 12 (N): CA 52.300 52.300 52.745 -0.445 RESID 12 (N): CB 38.600 38.600 38.692 -0.092 RESID 13 (I): N 122.900 122.900 125.086 -2.186 RESID 13 (I): HA 4.450 4.450 4.322 0.128 RESID 13 (I): C 175.300 175.300 175.168 0.132 RESID 13 (I): CA 60.300 60.300 60.142 0.158 RESID 13 (I): CB 41.600 41.600 40.496 1.104 RESID 14 (A): N 136.600 136.600 131.320 5.280 RESID 14 (A): HA 4.700 4.700 4.634 0.066 RESID 14 (A): C 175.100 175.100 176.208 -1.108 RESID 14 (A): CA 51.000 51.000 51.542 -0.542 RESID 14 (A): CB 16.300 16.300 17.571 -1.271 RESID 15 (A): N 122.100 122.100 124.297 -2.197 RESID 15 (A): HA 4.760 4.760 4.706 0.054 RESID 15 (A): CA 50.000 50.000 50.575 -0.575 RESID 15 (A): CB 21.100 21.100 20.942 0.158 RESID 16 (P): HA 4.610 4.610 4.585 0.025 RESID 16 (P): C 179.200 179.200 177.348 1.852 RESID 16 (P): CA 62.100 62.100 62.800 -0.700 RESID 16 (P): CB 33.100 33.100 32.827 0.273 RESID 17 (I): N 124.400 124.400 122.368 2.032 RESID 17 (I): HA 3.990 3.990 3.751 0.239 RESID 17 (I): C 175.800 175.800 176.669 -0.869 RESID 17 (I): CA 65.700 65.700 64.627 1.073 RESID 17 (I): CB 38.700 38.700 38.300 0.400 RESID 18 (N): N 117.200 117.200 117.226 -0.026 RESID 18 (N): HA 4.690 4.690 4.578 0.112 RESID 18 (N): C 178.700 178.700 177.786 0.914 RESID 18 (N): CA 55.800 55.800 56.439 -0.639 RESID 18 (N): CB 37.100 37.100 37.472 -0.372 RESID 19 (Q): N 120.300 120.300 119.369 0.931 RESID 19 (Q): HA 4.120 4.120 4.224 -0.104 RESID 19 (Q): C 178.500 178.500 178.078 0.422 RESID 19 (Q): CA 58.300 58.300 58.272 0.028 RESID 19 (Q): CB 28.300 28.300 28.569 -0.269 RESID 20 (V): N 120.300 120.300 121.912 -1.612 RESID 20 (V): HA 3.450 3.450 3.676 -0.226 RESID 20 (V): C 177.500 177.500 177.759 -0.259 RESID 20 (V): CA 66.200 66.200 66.731 -0.532 RESID 20 (V): CB 30.900 30.900 31.872 -0.972 RESID 21 (Y): N 118.800 118.800 121.398 -2.598 RESID 21 (Y): HA 3.580 3.580 4.233 -0.653 RESID 21 (Y): C 177.800 177.800 176.993 0.807 RESID 21 (Y): CA 62.900 62.900 60.809 2.091 RESID 21 (Y): CB 38.400 38.400 38.395 0.005 RESID 22 (A): N 120.400 120.400 121.145 -0.745 RESID 22 (A): HA 3.760 3.760 3.942 -0.182 RESID 22 (A): C 178.000 178.000 178.711 -0.711 RESID 22 (A): CA 54.700 54.700 54.294 0.406 RESID 22 (A): CB 18.500 18.500 18.502 -0.002 RESID 23 (L): N 116.400 116.400 119.187 -2.787 RESID 23 (L): HA 4.230 4.230 4.255 -0.024 RESID 23 (L): C 177.200 177.200 179.154 -1.954 RESID 23 (L): CA 58.000 58.000 57.304 0.696 RESID 23 (L): CB 42.400 42.400 41.945 0.455 RESID 24 (V): N 128.600 128.600 119.831 8.769 RESID 24 (V): HA 3.360 3.360 3.873 -0.513 RESID 24 (V): C 175.200 175.200 177.600 -2.400 RESID 24 (V): CA 64.300 64.300 65.089 -0.789 RESID 24 (V): CB 30.800 30.800 31.622 -0.822 RESID 25 (S): N 108.500 108.500 114.524 -6.024 RESID 25 (S): HA 2.520 2.520 4.110 -1.590 RESID 25 (S): CA 58.200 58.200 59.524 -1.324 RESID 25 (S): CB 63.600 63.600 62.140 1.460 RESID 26 (D): HA 4.910 4.910 4.327 0.583 RESID 26 (D): C 175.500 175.500 177.348 -1.848 RESID 26 (D): CA 51.200 51.200 54.499 -3.299 RESID 26 (D): CB 38.100 38.100 40.609 -2.510 RESID 27 (I): N 123.500 123.500 114.573 8.927 RESID 27 (I): HA 3.390 3.390 3.805 -0.415 RESID 27 (I): C 178.900 178.900 176.396 2.504 RESID 27 (I): CA 61.700 61.700 63.253 -1.553 RESID 27 (I): CB 36.600 36.600 37.432 -0.833 RESID 28 (T): N 112.500 112.500 110.636 1.864 RESID 28 (T): HA 4.350 4.350 4.227 0.123 RESID 28 (T): C 176.500 176.500 175.518 0.982 RESID 28 (T): CA 64.000 64.000 61.524 2.476 RESID 28 (T): CB 68.600 68.600 70.744 -2.144 RESID 29 (R): N 121.100 121.100 119.593 1.507 RESID 29 (R): HA 4.280 4.280 3.698 0.582 RESID 29 (R): CA 56.200 56.200 58.808 -2.608 RESID 29 (R): CB 30.600 30.600 28.699 1.901 RESID 30 (T): HA 5.870 5.870 4.425 1.445 RESID 30 (T): C 174.000 174.000 173.857 0.143 RESID 30 (T): CA 66.000 66.000 62.043 3.957 RESID 30 (T): CB 69.400 69.400 72.242 -2.842 RESID 31 (G): N 106.200 106.200 111.377 -5.177 RESID 31 (G): C 175.200 175.200 175.094 0.106 RESID 31 (G): CA 46.200 46.200 45.286 0.914 RESID 32 (E): N 118.400 118.400 123.946 -5.546 RESID 32 (E): HA 3.970 3.970 3.960 0.010 RESID 32 (E): C 177.500 177.500 177.996 -0.496 RESID 32 (E): CA 58.800 58.800 58.207 0.593 RESID 32 (E): CB 29.800 29.800 29.773 0.027 RESID 33 (W): N 113.200 113.200 118.501 -5.301 RESID 33 (W): HA 4.940 4.940 4.496 0.444 RESID 33 (W): C 175.300 175.300 176.045 -0.745 RESID 33 (W): CA 56.400 56.400 57.957 -1.557 RESID 33 (W): CB 30.600 30.600 29.707 0.893 RESID 34 (S): N 118.600 118.600 109.559 9.041 RESID 34 (S): HA 4.930 4.930 4.676 0.254 RESID 34 (S): CA 54.700 54.700 56.430 -1.730 RESID 34 (S): CB 63.000 63.000 63.770 -0.770 RESID 35 (P): HA 4.460 4.460 4.997 -0.537 RESID 35 (P): C 177.100 177.100 176.838 0.262 RESID 35 (P): CA 64.500 64.500 62.512 1.988 RESID 35 (P): CB 32.300 32.300 30.945 1.355 RESID 36 (V): N 113.900 113.900 111.144 2.756 RESID 36 (V): HA 4.100 4.100 4.107 -0.007 RESID 36 (V): C 174.200 174.200 175.770 -1.570 RESID 36 (V): CA 62.900 62.900 62.656 0.244 RESID 36 (V): CB 32.500 32.500 31.553 0.947 RESID 37 (C): N 121.000 121.000 120.066 0.934 RESID 37 (C): HA 4.460 4.460 5.090 -0.630 RESID 37 (C): C 173.600 173.600 174.965 -1.365 RESID 37 (C): CA 58.500 58.500 57.726 0.774 RESID 37 (C): CB 27.000 27.000 28.710 -1.710 RESID 38 (E): N 129.300 129.300 129.487 -0.187 RESID 38 (E): HA 4.140 4.140 4.092 0.048 RESID 38 (E): C 176.500 176.500 176.195 0.305 RESID 38 (E): CA 57.900 57.900 58.968 -1.068 RESID 38 (E): CB 31.800 31.800 30.246 1.554 RESID 39 (K): N 117.100 117.100 117.882 -0.782 RESID 39 (K): HA 4.470 4.470 4.333 0.137 RESID 39 (K): C 173.600 173.600 173.987 -0.387 RESID 39 (K): CA 55.800 55.800 55.339 0.461 RESID 39 (K): CB 36.500 36.500 34.329 2.171 RESID 40 (C): N 125.100 125.100 121.329 3.771 RESID 40 (C): HA 5.410 5.410 5.405 0.005 RESID 40 (C): C 173.000 173.000 173.487 -0.487 RESID 40 (C): CA 57.100 57.100 56.819 0.281 RESID 40 (C): CB 30.100 30.100 30.343 -0.243 RESID 41 (W): N 124.300 124.300 125.559 -1.259 RESID 41 (W): HA 4.830 4.830 4.981 -0.151 RESID 41 (W): C 174.100 174.100 175.163 -1.063 RESID 41 (W): CA 56.300 56.300 56.308 -0.008 RESID 41 (W): CB 32.400 32.400 31.782 0.618 RESID 42 (W): N 123.700 123.700 126.452 -2.752 RESID 42 (W): HA 4.830 4.830 4.819 0.011 RESID 42 (W): C 178.200 178.200 176.158 2.042 RESID 42 (W): CA 57.000 57.000 55.145 1.855 RESID 42 (W): CB 31.600 31.600 31.343 0.257 RESID 43 (D): N 124.400 124.400 126.736 -2.336 RESID 43 (D): HA 4.680 4.680 4.349 0.331 RESID 43 (D): C 176.300 176.300 176.923 -0.623 RESID 43 (D): CA 56.300 56.300 57.258 -0.958 RESID 43 (D): CB 40.300 40.300 40.656 -0.356 RESID 44 (E): N 119.400 119.400 119.252 0.148 RESID 44 (E): HA 4.270 4.270 3.686 0.584 RESID 44 (E): C 176.500 176.500 177.459 -0.959 RESID 44 (E): CA 57.600 57.600 58.251 -0.651 RESID 44 (E): CB 30.200 30.200 28.529 1.671 RESID 45 (D): N 118.300 118.300 118.170 0.130 RESID 45 (D): HA 4.480 4.480 4.180 0.300 RESID 45 (D): C 175.900 175.900 177.398 -1.498 RESID 45 (D): CA 56.000 56.000 56.067 -0.067 RESID 45 (D): CB 40.200 40.200 40.732 -0.532 RESID 46 (E): N 118.200 118.200 117.610 0.590 RESID 46 (E): HA 4.460 4.460 4.263 0.197 RESID 46 (E): C 175.200 175.200 176.988 -1.788 RESID 46 (E): CA 56.600 56.600 56.935 -0.336 RESID 46 (E): CB 30.800 30.800 30.549 0.251 RESID 47 (G): N 106.400 106.400 108.425 -2.025 RESID 47 (G): CA 43.600 43.600 44.296 -0.696 RESID 48 (P): HA 4.590 4.590 4.647 -0.057 RESID 48 (P): C 173.400 173.400 175.564 -2.164 RESID 48 (P): CA 63.100 63.100 62.644 0.456 RESID 48 (P): CB 29.100 29.100 30.378 -1.278 RESID 49 (V): N 121.900 121.900 115.705 6.195 RESID 49 (V): HA 4.610 4.610 4.570 0.040 RESID 49 (V): C 175.100 175.100 175.663 -0.563 RESID 49 (V): CA 59.300 59.300 58.240 1.060 RESID 49 (V): CB 35.500 35.500 33.779 1.721 RESID 50 (V): N 121.700 121.700 121.134 0.566 RESID 50 (V): HA 3.300 3.300 3.825 -0.525 RESID 50 (V): C 177.400 177.400 177.510 -0.110 RESID 50 (V): CA 66.200 66.200 64.062 2.138 RESID 50 (V): CB 31.300 31.300 31.464 -0.164 RESID 51 (G): N 115.800 115.800 116.662 -0.862 RESID 51 (G): C 174.200 174.200 174.249 -0.049 RESID 51 (G): CA 44.600 44.600 44.813 -0.213 RESID 52 (A): N 123.000 123.000 124.111 -1.111 RESID 52 (A): HA 4.550 4.550 4.274 0.276 RESID 52 (A): C 177.300 177.300 175.255 2.045 RESID 52 (A): CA 52.800 52.800 52.020 0.780 RESID 52 (A): CB 23.100 23.100 20.097 3.003 RESID 53 (H): N 115.900 115.900 115.400 0.500 RESID 53 (H): HA 6.020 6.020 5.577 0.443 RESID 53 (H): C 174.200 174.200 174.245 -0.045 RESID 53 (H): CA 55.200 55.200 54.352 0.848 RESID 53 (H): CB 32.100 32.100 32.380 -0.280 RESID 54 (F): N 115.800 115.800 119.318 -3.518 RESID 54 (F): HA 5.150 5.150 5.042 0.108 RESID 54 (F): C 172.600 172.600 173.303 -0.703 RESID 54 (F): CA 55.500 55.500 56.077 -0.577 RESID 54 (F): CB 41.700 41.700 41.003 0.697 RESID 55 (T): N 118.300 118.300 114.705 3.595 RESID 55 (T): HA 4.770 4.770 5.092 -0.322 RESID 55 (T): C 171.800 171.800 173.658 -1.858 RESID 55 (T): CA 61.000 61.000 61.617 -0.617 RESID 55 (T): CB 70.200 70.200 72.915 -2.715 RESID 56 (G): N 110.500 110.500 109.394 1.106 RESID 56 (G): C 171.100 171.100 172.572 -1.472 RESID 56 (G): CA 44.300 44.300 45.553 -1.253 RESID 57 (R): N 123.800 123.800 125.032 -1.232 RESID 57 (R): HA 4.660 4.660 4.845 -0.185 RESID 57 (R): C 172.900 172.900 175.859 -2.959 RESID 57 (R): CA 55.300 55.300 54.599 0.701 RESID 57 (R): CB 32.500 32.500 30.874 1.626 RESID 58 (N): N 127.200 127.200 124.392 2.808 RESID 58 (N): HA 5.060 5.060 5.085 -0.025 RESID 58 (N): C 173.100 173.100 173.659 -0.559 RESID 58 (N): CA 51.900 51.900 53.139 -1.239 RESID 58 (N): CB 38.800 38.800 40.649 -1.849 RESID 59 (V): N 121.400 121.400 128.530 -7.130 RESID 59 (V): HA 4.680 4.680 4.484 0.196 RESID 59 (V): C 175.100 175.100 173.930 1.170 RESID 59 (V): CA 62.400 62.400 60.604 1.796 RESID 59 (V): CB 35.800 35.800 33.819 1.981 RESID 60 (T): N 118.000 118.000 121.302 -3.302 RESID 60 (T): HA 5.000 5.000 4.958 0.042 RESID 60 (T): CA 58.900 58.900 58.725 0.175 RESID 60 (T): CB 70.200 70.200 70.604 -0.404 RESID 61 (P): HA 4.280 4.280 4.337 -0.057 RESID 61 (P): C 177.700 177.700 177.163 0.537 RESID 61 (P): CA 65.500 65.500 64.317 1.183 RESID 61 (P): CB 31.800 31.800 32.056 -0.257 RESID 62 (E): N 111.700 111.700 117.673 -5.973 RESID 62 (E): HA 4.280 4.280 4.290 -0.010 RESID 62 (E): C 176.500 176.500 177.051 -0.551 RESID 62 (E): CA 57.600 57.600 57.481 0.119 RESID 62 (E): CB 31.000 31.000 30.189 0.811 RESID 63 (R): N 118.000 118.000 119.162 -1.162 RESID 63 (R): HA 4.690 4.690 4.768 -0.078 RESID 63 (R): C 174.000 174.000 174.366 -0.366 RESID 63 (R): CA 56.700 56.700 55.526 1.174 RESID 63 (R): CB 33.700 33.700 34.041 -0.341 RESID 64 (T): N 120.700 120.700 117.179 3.521 RESID 64 (T): HA 5.780 5.780 5.649 0.131 RESID 64 (T): C 174.000 174.000 173.597 0.403 RESID 64 (T): CA 61.600 61.600 61.724 -0.124 RESID 64 (T): CB 71.700 71.700 70.779 0.921 RESID 65 (W): N 128.000 128.000 129.064 -1.064 RESID 65 (W): HA 5.170 5.170 4.915 0.255 RESID 65 (W): C 172.800 172.800 174.071 -1.271 RESID 65 (W): CA 57.300 57.300 57.005 0.295 RESID 65 (W): CB 32.900 32.900 33.257 -0.357 RESID 66 (E): N 120.800 120.800 124.542 -3.742 RESID 66 (E): HA 5.590 5.590 4.536 1.054 RESID 66 (E): C 177.300 177.300 175.520 1.780 RESID 66 (E): CA 54.200 54.200 55.014 -0.814 RESID 66 (E): CB 32.700 32.700 30.108 2.592 RESID 67 (T): N 113.700 113.700 117.212 -3.512 RESID 67 (T): HA 4.750 4.750 4.810 -0.060 RESID 67 (T): C 173.300 173.300 174.570 -1.270 RESID 67 (T): CA 59.500 59.500 61.518 -2.018 RESID 67 (T): CB 71.500 71.500 70.529 0.971 RESID 68 (R): N 125.300 125.300 128.518 -3.218 RESID 68 (R): HA 4.860 4.860 4.589 0.271 RESID 68 (R): C 175.700 175.700 175.305 0.395 RESID 68 (R): CA 55.000 55.000 55.904 -0.904 RESID 68 (R): CB 31.700 31.700 31.081 0.619 RESID 69 (S): N 122.000 122.000 120.941 1.059 RESID 69 (S): HA 5.570 5.570 5.245 0.325 RESID 69 (S): C 172.200 172.200 172.829 -0.629 RESID 69 (S): CA 58.000 58.000 57.232 0.768 RESID 69 (S): CB 66.700 66.700 64.230 2.470 RESID 70 (E): N 121.900 121.900 127.029 -5.129 RESID 70 (E): HA 5.200 5.200 4.937 0.263 RESID 70 (E): C 176.000 176.000 176.164 -0.164 RESID 70 (E): CA 53.600 53.600 54.404 -0.804 RESID 70 (E): CB 34.700 34.700 32.198 2.502 RESID 71 (V): N 126.600 126.600 128.380 -1.780 RESID 71 (V): HA 4.250 4.250 4.228 0.022 RESID 71 (V): C 177.600 177.600 176.732 0.868 RESID 71 (V): CA 64.800 64.800 63.605 1.195 RESID 71 (V): CB 32.200 32.200 30.931 1.269 RESID 72 (I): N 123.200 123.200 126.594 -3.394 RESID 72 (I): HA 4.730 4.730 4.276 0.454 RESID 72 (I): C 175.200 175.200 175.434 -0.234 RESID 72 (I): CA 62.000 62.000 62.902 -0.902 RESID 72 (I): CB 39.600 39.600 38.574 1.026 RESID 73 (V): N 121.700 121.700 120.031 1.669 RESID 73 (V): HA 4.200 4.200 4.422 -0.222 RESID 73 (V): C 172.000 172.000 173.534 -1.534 RESID 73 (V): CA 62.100 62.100 61.013 1.087 RESID 73 (V): CB 34.700 34.700 36.139 -1.439 RESID 74 (A): N 131.100 131.100 130.341 0.759 RESID 74 (A): HA 5.320 5.320 5.196 0.124 RESID 74 (A): C 174.900 174.900 176.098 -1.198 RESID 74 (A): CA 52.700 52.700 51.618 1.082 RESID 74 (A): CB 18.300 18.300 20.687 -2.387 RESID 75 (E): N 126.100 126.100 125.270 0.830 RESID 75 (E): HA 4.970 4.970 4.674 0.296 RESID 75 (E): CA 52.100 52.100 52.401 -0.301 RESID 75 (E): CB 31.300 31.300 29.768 1.532 RESID 76 (P): HA 2.620 2.620 4.182 -1.562 RESID 76 (P): CA 63.900 63.900 64.025 -0.124 RESID 76 (P): CB 31.900 31.900 31.403 0.497 RESID 77 (N): HA 3.760 3.760 3.913 -0.153 RESID 77 (N): C 172.700 172.700 174.115 -1.415 RESID 77 (N): CA 55.100 55.100 54.171 0.929 RESID 77 (N): CB 36.900 36.900 37.693 -0.793 RESID 78 (R): N 115.300 115.300 116.920 -1.620 RESID 78 (R): HA 4.900 4.900 4.469 0.431 RESID 78 (R): C 176.000 176.000 173.768 2.232 RESID 78 (R): CA 58.300 58.300 57.264 1.036 RESID 78 (R): CB 34.000 34.000 33.242 0.758 RESID 79 (C): N 117.700 117.700 115.861 1.839 RESID 79 (C): HA 5.670 5.670 5.680 -0.010 RESID 79 (C): C 172.200 172.200 172.840 -0.640 RESID 79 (C): CA 58.200 58.200 56.614 1.586 RESID 79 (C): CB 29.500 29.500 31.695 -2.195 RESID 80 (F): N 129.500 129.500 124.232 5.268 RESID 80 (F): HA 5.520 5.520 5.133 0.387 RESID 80 (F): C 173.400 173.400 174.328 -0.928 RESID 80 (F): CA 57.900 57.900 57.004 0.896 RESID 80 (F): CB 43.800 43.800 42.662 1.138 RESID 81 (G): N 114.500 114.500 115.544 -1.044 RESID 81 (G): C 171.900 171.900 172.389 -0.489 RESID 81 (G): CA 46.600 46.600 44.328 2.272 RESID 82 (W): N 121.700 121.700 122.442 -0.742 RESID 82 (W): HA 5.790 5.790 5.589 0.201 RESID 82 (W): C 171.500 171.500 173.451 -1.951 RESID 82 (W): CA 57.400 57.400 54.242 3.158 RESID 82 (W): CB 33.900 33.900 32.470 1.430 RESID 83 (S): N 113.600 113.600 115.442 -1.842 RESID 83 (S): HA 5.680 5.680 5.142 0.538 RESID 83 (S): C 174.500 174.500 174.258 0.242 RESID 83 (S): CA 54.800 54.800 56.481 -1.681 RESID 83 (S): CB 66.700 66.700 65.189 1.510 RESID 84 (V): N 125.400 125.400 127.367 -1.967 RESID 84 (V): HA 4.850 4.850 4.476 0.374 RESID 84 (V): C 176.500 176.500 176.595 -0.095 RESID 84 (V): CA 61.400 61.400 63.297 -1.897 RESID 84 (V): CB 34.600 34.600 31.601 2.999 RESID 85 (T): N 120.300 120.300 120.592 -0.292 RESID 85 (T): HA 3.720 3.720 3.929 -0.209 RESID 85 (T): C 173.500 173.500 174.454 -0.954 RESID 85 (T): CA 62.900 62.900 63.244 -0.344 RESID 85 (T): CB 66.600 66.600 68.457 -1.857 RESID 86 (D): N 119.000 119.000 120.919 -1.919 RESID 86 (D): HA 4.220 4.220 4.302 -0.082 RESID 86 (D): C 177.100 177.100 176.572 0.528 RESID 86 (D): CA 54.700 54.700 56.019 -1.319 RESID 86 (D): CB 39.700 39.700 40.680 -0.980 RESID 87 (G): N 103.400 103.400 107.589 -4.189 RESID 87 (G): C 175.000 175.000 173.030 1.970 RESID 87 (G): CA 45.600 45.600 44.830 0.770 RESID 88 (N): N 122.300 122.300 120.578 1.722 RESID 88 (N): HA 4.110 4.110 4.939 -0.829 RESID 88 (N): C 174.500 174.500 173.846 0.654 RESID 88 (N): CA 55.600 55.600 53.401 2.199 RESID 88 (N): CB 38.200 38.200 41.263 -3.063 RESID 89 (V): N 115.700 115.700 118.274 -2.574 RESID 89 (V): HA 4.830 4.830 4.523 0.307 RESID 89 (V): C 174.700 174.700 174.331 0.369 RESID 89 (V): CA 59.600 59.600 60.137 -0.537 RESID 89 (V): CB 37.000 37.000 34.339 2.662 RESID 90 (K): N 123.600 123.600 125.222 -1.622 RESID 90 (K): HA 5.010 5.010 4.734 0.276 RESID 90 (K): C 174.100 174.100 174.591 -0.491 RESID 90 (K): CA 54.900 54.900 55.434 -0.534 RESID 90 (K): CB 36.300 36.300 34.852 1.448 RESID 91 (W): N 124.600 124.600 128.121 -3.521 RESID 91 (W): HA 5.100 5.100 4.986 0.114 RESID 91 (W): C 174.600 174.600 175.168 -0.568 RESID 91 (W): CA 54.900 54.900 55.321 -0.421 RESID 91 (W): CB 30.800 30.800 30.505 0.295 RESID 92 (I): N 118.000 118.000 122.948 -4.948 RESID 92 (I): HA 4.560 4.560 4.373 0.187 RESID 92 (I): C 176.300 176.300 174.496 1.804 RESID 92 (I): CA 60.800 60.800 58.880 1.920 RESID 92 (I): CB 42.100 42.100 38.489 3.611 RESID 93 (Y): N 127.700 127.700 128.292 -0.592 RESID 93 (Y): HA 5.850 5.850 5.142 0.708 RESID 93 (Y): C 175.300 175.300 175.578 -0.278 RESID 93 (Y): CA 57.100 57.100 56.888 0.212 RESID 93 (Y): CB 40.800 40.800 39.023 1.777 RESID 94 (S): N 117.900 117.900 120.282 -2.382 RESID 94 (S): HA 5.510 5.510 4.898 0.612 RESID 94 (S): C 172.700 172.700 173.455 -0.755 RESID 94 (S): CA 57.300 57.300 58.446 -1.145 RESID 94 (S): CB 65.600 65.600 64.475 1.125 RESID 95 (M): N 119.600 119.600 126.143 -6.543 RESID 95 (M): HA 5.840 5.840 5.298 0.542 RESID 95 (M): C 173.800 173.800 175.261 -1.461 RESID 95 (M): CA 54.200 54.200 54.601 -0.401 RESID 95 (M): CB 37.400 37.400 36.259 1.141 RESID 96 (E): N 119.100 119.100 123.677 -4.577 RESID 96 (E): HA 4.970 4.970 4.872 0.098 RESID 96 (E): CA 52.900 52.900 52.640 0.260 RESID 96 (E): CB 33.000 33.000 29.561 3.439 RESID 97 (P): HA 4.820 4.820 4.478 0.342 RESID 97 (P): C 176.300 176.300 176.152 0.148 RESID 97 (P): CA 63.100 63.100 62.818 0.282 RESID 97 (P): CB 32.700 32.700 31.226 1.474 RESID 98 (L): N 122.900 122.900 126.130 -3.230 RESID 98 (L): HA 4.530 4.530 4.580 -0.050 RESID 98 (L): C 176.200 176.200 177.382 -1.182 RESID 98 (L): CA 54.200 54.200 53.136 1.064 RESID 98 (L): CB 44.100 44.100 43.013 1.087 RESID 99 (E): N 124.700 124.700 119.419 5.281 RESID 99 (E): HA 3.860 3.860 4.165 -0.305 RESID 99 (E): C 176.900 176.900 178.153 -1.253 RESID 99 (E): CA 59.500 59.500 58.454 1.046 RESID 99 (E): CB 28.000 28.000 29.884 -1.884 RESID 100 (E): N 118.200 118.200 117.672 0.528 RESID 100 (E): HA 4.430 4.430 4.230 0.200 RESID 100 (E): C 176.200 176.200 176.704 -0.504 RESID 100 (E): CA 56.400 56.400 57.009 -0.609 RESID 100 (E): CB 29.900 29.900 30.082 -0.182 RESID 101 (G): N 110.100 110.100 105.650 4.450 RESID 101 (G): C 174.100 174.100 172.779 1.321 RESID 101 (G): CA 45.000 45.000 44.961 0.039 RESID 102 (T): N 120.200 120.200 116.838 3.362 RESID 102 (T): HA 4.850 4.850 5.250 -0.400 RESID 102 (T): C 172.700 172.700 173.916 -1.216 RESID 102 (T): CA 63.700 63.700 62.028 1.672 RESID 102 (T): CB 73.600 73.600 72.197 1.403 RESID 103 (V): N 125.600 125.600 127.786 -2.186 RESID 103 (V): HA 4.910 4.910 4.462 0.448 RESID 103 (V): C 175.000 175.000 175.459 -0.459 RESID 103 (V): CA 61.300 61.300 61.696 -0.396 RESID 103 (V): CB 32.700 32.700 30.896 1.804 RESID 104 (L): N 133.900 133.900 131.778 2.122 RESID 104 (L): HA 5.140 5.140 4.643 0.497 RESID 104 (L): C 173.800 173.800 175.440 -1.640 RESID 104 (L): CA 53.300 53.300 54.386 -1.086 RESID 104 (L): CB 46.100 46.100 41.279 4.821 RESID 105 (T): N 124.400 124.400 124.781 -0.381 RESID 105 (T): HA 5.210 5.210 5.002 0.208 RESID 105 (T): C 173.500 173.500 173.450 0.050 RESID 105 (T): CA 61.500 61.500 61.942 -0.442 RESID 105 (T): CB 71.100 71.100 70.475 0.625 RESID 106 (E): N 126.900 126.900 126.254 0.646 RESID 106 (E): HA 5.360 5.360 5.450 -0.090 RESID 106 (E): C 173.400 173.400 175.289 -1.889 RESID 106 (E): CA 54.400 54.400 53.605 0.795 RESID 106 (E): CB 32.000 32.000 33.172 -1.173 RESID 107 (S): N 120.800 120.800 115.859 4.941 RESID 107 (S): HA 5.470 5.470 4.833 0.637 RESID 107 (S): C 171.600 171.600 172.960 -1.360 RESID 107 (S): CA 56.000 56.000 57.764 -1.764 RESID 107 (S): CB 66.700 66.700 64.813 1.887 RESID 108 (W): N 124.600 124.600 129.163 -4.563 RESID 108 (W): HA 4.680 4.680 3.960 0.720 RESID 108 (W): C 175.000 175.000 174.153 0.847 RESID 108 (W): CA 55.900 55.900 56.310 -0.410 RESID 108 (W): CB 33.600 33.600 30.052 3.548 RESID 109 (E): N 127.200 127.200 128.375 -1.175 RESID 109 (E): HA 4.500 4.500 4.082 0.418 RESID 109 (E): C 172.300 172.300 174.421 -2.121 RESID 109 (E): CA 54.100 54.100 54.542 -0.442 RESID 109 (E): CB 32.900 32.900 30.958 1.942 RESID 110 (F): N 129.400 129.400 127.090 2.310 RESID 110 (F): HA 4.690 4.690 4.603 0.087 RESID 110 (F): C 177.100 177.100 175.667 1.433 RESID 110 (F): CA 54.000 54.000 56.580 -2.580 RESID 110 (F): CB 38.500 38.500 39.199 -0.699 RESID 111 (T): N 117.800 117.800 119.500 -1.700 RESID 111 (T): HA 4.510 4.510 4.508 0.002 RESID 111 (T): CA 61.800 61.800 59.997 1.803 RESID 111 (T): CB 66.100 66.100 68.452 -2.352 RESID 113 (K): HA 3.990 3.990 3.898 0.092 RESID 113 (K): C 179.200 179.200 178.551 0.649 RESID 114 (G): N 110.100 110.100 105.164 4.936 RESID 114 (G): CA 47.100 47.100 46.400 0.700 RESID 115 (Q): N 121.100 121.100 122.417 -1.317 RESID 115 (Q): HA 4.010 4.010 4.286 -0.276 RESID 115 (Q): C 178.000 178.000 178.258 -0.258 RESID 115 (Q): CA 59.900 59.900 58.649 1.251 RESID 115 (Q): CB 29.400 29.400 28.437 0.963 RESID 116 (R): HA 4.140 4.140 4.135 0.005 RESID 116 (R): C 177.900 177.900 178.497 -0.597 RESID 116 (R): CA 59.500 59.500 58.507 0.993 RESID 116 (R): CB 30.000 30.000 29.508 0.492 RESID 117 (F): N 120.800 120.800 120.487 0.313 RESID 117 (F): HA 4.470 4.470 4.091 0.379 RESID 117 (F): C 178.100 178.100 177.596 0.504 RESID 117 (F): CA 61.200 61.200 61.476 -0.276 RESID 117 (F): CB 39.000 39.000 38.792 0.208 RESID 118 (F): N 119.600 119.600 116.541 3.059 RESID 118 (F): HA 4.230 4.230 4.225 0.005 RESID 118 (F): C 178.500 178.500 178.074 0.426 RESID 118 (F): CA 62.300 62.300 60.359 1.941 RESID 118 (F): CB 39.200 39.200 38.316 0.884 RESID 119 (H): N 120.900 120.900 119.464 1.436 RESID 119 (H): HA 4.620 4.620 4.361 0.259 RESID 119 (H): C 178.500 178.500 176.312 2.188 RESID 119 (H): CA 59.900 59.900 59.717 0.183 RESID 119 (H): CB 29.700 29.700 30.414 -0.714 RESID 120 (D): N 120.400 120.400 118.422 1.978 RESID 120 (D): HA 4.330 4.330 4.418 -0.088 RESID 120 (D): C 177.500 177.500 177.844 -0.344 RESID 120 (D): CA 57.200 57.200 55.613 1.587 RESID 120 (D): CB 40.500 40.500 41.160 -0.660 RESID 121 (K): N 118.100 118.100 117.848 0.252 RESID 121 (K): HA 3.810 3.810 3.812 -0.002 RESID 121 (K): C 178.200 178.200 176.982 1.218 RESID 121 (K): CA 58.100 58.100 58.522 -0.422 RESID 121 (K): CB 33.200 33.200 32.839 0.361 RESID 122 (F): N 112.800 112.800 114.301 -1.501 RESID 122 (F): HA 4.680 4.680 4.617 0.063 RESID 122 (F): C 177.600 177.600 176.970 0.630 RESID 122 (F): CA 58.100 58.100 58.875 -0.775 RESID 122 (F): CB 40.000 40.000 41.406 -1.406 RESID 123 (G): N 112.200 112.200 108.466 3.734 RESID 123 (G): CA 47.300 47.300 46.746 0.554 RESID 124 (D): HA 4.580 4.580 4.594 -0.014 RESID 124 (D): C 177.700 177.700 178.100 -0.400 RESID 124 (D): CA 56.800 56.800 56.639 0.161 RESID 124 (D): CB 40.100 40.100 41.181 -1.081 RESID 125 (K): N 118.400 118.400 120.119 -1.719 RESID 125 (K): HA 4.670 4.670 4.212 0.458 RESID 125 (K): C 177.100 177.100 177.417 -0.317 RESID 125 (K): CA 56.000 56.000 57.307 -1.307 RESID 125 (K): CB 32.300 32.300 31.809 0.491 RESID 126 (S): N 116.600 116.600 116.382 0.218 RESID 126 (S): HA 3.830 3.830 4.406 -0.576 RESID 126 (S): C 175.700 175.700 175.926 -0.226 RESID 126 (S): CA 62.700 62.700 60.809 1.891 RESID 126 (S): CB 63.000 63.000 62.636 0.364 RESID 127 (I): N 122.300 122.300 121.375 0.925 RESID 127 (I): HA 3.810 3.810 3.738 0.072 RESID 127 (I): C 178.500 178.500 177.203 1.297 RESID 127 (I): CA 65.000 65.000 64.493 0.506 RESID 127 (I): CB 36.800 36.800 37.653 -0.853 RESID 128 (E): N 120.500 120.500 120.177 0.323 RESID 128 (E): HA 4.100 4.100 3.785 0.315 RESID 128 (E): C 179.400 179.400 178.638 0.762 RESID 128 (E): CA 59.300 59.300 59.659 -0.359 RESID 128 (E): CB 29.700 29.700 29.208 0.492 RESID 129 (E): N 118.800 118.800 118.368 0.432 RESID 129 (E): HA 3.910 3.910 3.773 0.137 RESID 129 (E): C 179.900 179.900 179.272 0.628 RESID 129 (E): CA 59.000 59.000 58.873 0.126 RESID 129 (E): CB 29.200 29.200 28.973 0.227 RESID 130 (I): N 122.700 122.700 115.637 7.063 RESID 130 (I): HA 3.480 3.480 3.929 -0.449 RESID 130 (I): C 177.600 177.600 177.891 -0.291 RESID 130 (I): CA 66.400 66.400 64.708 1.692 RESID 130 (I): CB 38.300 38.300 37.956 0.344 RESID 131 (E): N 120.100 120.100 121.091 -0.991 RESID 131 (E): HA 4.390 4.390 3.979 0.411 RESID 131 (E): C 178.800 178.800 178.644 0.156 RESID 131 (E): CA 58.600 58.600 59.599 -0.999 RESID 131 (E): CB 28.900 28.900 29.627 -0.727 RESID 132 (K): N 118.300 118.300 119.231 -0.931 RESID 132 (K): HA 3.960 3.960 3.957 0.003 RESID 132 (K): C 180.400 180.400 178.874 1.526 RESID 132 (K): CA 60.300 60.300 59.222 1.078 RESID 132 (K): CB 32.700 32.700 32.350 0.350 RESID 133 (R): N 118.400 118.400 118.525 -0.125 RESID 133 (R): HA 4.060 4.060 3.940 0.120 RESID 133 (R): C 178.600 178.600 178.665 -0.065 RESID 133 (R): CA 58.000 58.000 59.111 -1.111 RESID 133 (R): CB 29.400 29.400 30.058 -0.658 RESID 134 (R): N 122.500 122.500 120.023 2.477 RESID 134 (R): HA 3.610 3.610 4.178 -0.568 RESID 134 (R): C 177.600 177.600 178.514 -0.914 RESID 134 (R): CA 59.400 59.400 59.135 0.265 RESID 134 (R): CB 31.000 31.000 30.135 0.865 RESID 135 (L): N 118.200 118.200 119.531 -1.331 RESID 135 (L): HA 3.810 3.810 3.938 -0.128 RESID 135 (L): C 179.700 179.700 178.634 1.066 RESID 135 (L): CA 57.700 57.700 57.428 0.272 RESID 135 (L): CB 41.400 41.400 41.626 -0.226 RESID 136 (A): N 120.400 120.400 120.996 -0.596 RESID 136 (A): HA 4.030 4.030 3.946 0.084 RESID 136 (A): C 180.500 180.500 178.979 1.521 RESID 136 (A): CA 54.700 54.700 54.950 -0.249 RESID 136 (A): CB 18.100 18.100 17.865 0.235 RESID 137 (A): N 123.200 123.200 121.195 2.005 RESID 137 (A): HA 3.900 3.900 3.903 -0.003 RESID 137 (A): C 178.700 178.700 179.395 -0.695 RESID 137 (A): CA 55.300 55.300 54.202 1.099 RESID 137 (A): CB 15.800 15.800 17.915 -2.115 RESID 138 (I): N 115.400 115.400 117.657 -2.257 RESID 138 (I): HA 2.830 2.830 3.253 -0.423 RESID 138 (I): C 177.800 177.800 177.595 0.205 RESID 138 (I): CA 64.200 64.200 63.018 1.182 RESID 138 (I): CB 37.400 37.400 36.367 1.033 RESID 139 (T): N 109.500 109.500 115.436 -5.936 RESID 139 (T): HA 4.150 4.150 4.164 -0.014 RESID 139 (T): C 177.300 177.300 176.219 1.081 RESID 139 (T): CA 64.000 64.000 66.267 -2.267 RESID 139 (T): CB 69.600 69.600 69.174 0.426 RESID 140 (G): N 110.800 110.800 109.771 1.029 RESID 140 (G): C 176.700 176.700 175.588 1.112 RESID 140 (G): CA 46.800 46.800 46.430 0.370 RESID 141 (I): N 122.700 122.700 121.720 0.980 RESID 141 (I): HA 4.160 4.160 3.879 0.281 RESID 141 (I): CA 68.300 68.300 66.942 1.358 RESID 141 (I): CB 36.300 36.300 36.043 0.257 RESID 142 (P): HA 4.350 4.350 4.383 -0.033 RESID 142 (P): C 179.300 179.300 178.891 0.409 RESID 142 (P): CA 66.700 66.700 65.791 0.909 RESID 142 (P): CB 31.200 31.200 30.876 0.324 RESID 143 (E): N 113.900 113.900 120.045 -6.145 RESID 143 (E): HA 4.170 4.170 4.114 0.056 RESID 143 (E): C 179.600 179.600 178.661 0.939 RESID 143 (E): CA 59.300 59.300 59.572 -0.272 RESID 143 (E): CB 30.000 30.000 29.369 0.631 RESID 144 (T): N 119.900 119.900 117.764 2.136 RESID 144 (T): HA 4.290 4.290 4.053 0.237 RESID 144 (T): C 175.800 175.800 176.968 -1.168 RESID 144 (T): CA 67.000 67.000 66.598 0.402 RESID 144 (T): CB 69.500 69.500 68.632 0.868 RESID 145 (L): N 120.300 120.300 121.651 -1.351 RESID 145 (L): HA 3.910 3.910 4.128 -0.218 RESID 145 (L): C 178.700 178.700 178.833 -0.133 RESID 145 (L): CA 58.600 58.600 58.334 0.266 RESID 145 (L): CB 40.500 40.500 40.879 -0.379 RESID 146 (V): N 117.600 117.600 118.013 -0.413 RESID 146 (V): HA 3.680 3.680 3.690 -0.010 RESID 146 (V): C 177.700 177.700 177.850 -0.150 RESID 146 (V): CA 66.100 66.100 66.498 -0.398 RESID 146 (V): CB 32.000 32.000 31.157 0.843 RESID 147 (A): N 123.600 123.600 122.774 0.826 RESID 147 (A): HA 4.230 4.230 4.122 0.108 RESID 147 (A): C 180.400 180.400 179.733 0.667 RESID 147 (A): CA 55.600 55.600 55.342 0.258 RESID 147 (A): CB 18.800 18.800 18.444 0.356 RESID 148 (I): N 119.600 119.600 119.720 -0.120 RESID 148 (I): HA 3.310 3.310 3.736 -0.426 RESID 148 (I): C 177.100 177.100 178.034 -0.934 RESID 148 (I): CA 66.300 66.300 65.333 0.967 RESID 148 (I): CB 38.200 38.200 37.876 0.324 RESID 149 (Q): N 119.200 119.200 119.235 -0.035 RESID 149 (Q): HA 3.670 3.670 3.934 -0.264 RESID 149 (Q): C 178.000 178.000 178.051 -0.051 RESID 149 (Q): CA 60.100 60.100 59.357 0.743 RESID 149 (Q): CB 29.600 29.600 28.744 0.856 RESID 150 (R): N 120.500 120.500 119.821 0.679 RESID 150 (R): HA 4.050 4.050 4.134 -0.084 RESID 150 (R): C 179.000 179.000 178.615 0.385 RESID 150 (R): CA 59.300 59.300 59.011 0.289 RESID 150 (R): CB 30.000 30.000 29.941 0.059 RESID 151 (I): N 119.100 119.100 119.905 -0.805 RESID 151 (I): HA 3.650 3.650 3.802 -0.152 RESID 151 (I): C 178.500 178.500 177.803 0.697 RESID 151 (I): CA 65.300 65.300 64.411 0.889 RESID 151 (I): CB 39.000 39.000 37.924 1.076 RESID 152 (L): N 117.100 117.100 118.988 -1.888 RESID 152 (L): HA 4.080 4.080 4.007 0.073 RESID 152 (L): C 178.700 178.700 179.071 -0.371 RESID 152 (L): CA 57.000 57.000 57.425 -0.425 RESID 152 (L): CB 42.900 42.900 41.701 1.199 RESID 153 (E): N 117.800 117.800 119.525 -1.725 RESID 153 (E): HA 4.170 4.170 4.117 0.053 RESID 153 (E): C 178.300 178.300 178.984 -0.684 RESID 153 (E): CA 58.700 58.700 59.205 -0.505 RESID 153 (E): CB 29.300 29.300 29.882 -0.582 RESID 154 (V): N 119.500 119.500 119.263 0.237 RESID 154 (V): HA 4.000 4.000 3.727 0.273 RESID 154 (V): C 177.500 177.500 177.479 0.021 RESID 154 (V): CA 64.700 64.700 65.426 -0.726 RESID 154 (V): CB 32.200 32.200 31.286 0.914 RESID 155 (E): N 121.300 121.300 119.166 2.134 RESID 155 (E): HA 4.180 4.180 3.719 0.461 RESID 155 (E): C 177.600 177.600 178.847 -1.247 RESID 155 (E): CA 58.000 58.000 58.775 -0.775 RESID 155 (E): CB 29.700 29.700 29.334 0.366 RESID 156 (L): N 120.800 120.800 117.474 3.326 RESID 156 (L): HA 4.230 4.230 4.257 -0.027 RESID 156 (L): C 178.000 178.000 178.407 -0.407 RESID 156 (L): CA 56.200 56.200 56.613 -0.413 RESID 156 (L): CB 42.300 42.300 42.623 -0.323 RESID 157 (E): N 119.700 119.700 116.477 3.223 RESID 157 (E): HA 4.130 4.130 4.647 -0.517 RESID 157 (E): C 177.000 177.000 175.374 1.626 RESID 157 (E): CA 57.400 57.400 53.971 3.429 RESID 157 (E): CB 29.800 29.800 28.878 0.921 RESID 158 (H): N 117.700 117.700 122.250 -4.550 RESID 158 (H): HA 4.630 4.630 4.477 0.153 RESID 158 (H): C 173.900 173.900 176.272 -2.372 RESID 158 (H): CA 56.000 56.000 57.955 -1.955 RESID 158 (H): CB 30.000 30.000 28.870 1.130 RESID 159 (H): N 125.200 125.200 120.164 5.036 RESID 159 (H): HA 4.440 4.440 4.222 0.218 RESID 159 (H): CA 57.300 57.300 57.229 0.071 RESID 159 (H): CB 28.800 28.800 28.810 -0.010 N HA C CA CB H RESID 3 (K): ----- 0.532 0.650 -2.865 1.369 ----- RESID 4 (S): 6.319 -0.551 0.316 3.123 -0.331 ----- RESID 5 (L): -5.016 0.406 -0.083 -0.402 2.702 ----- RESID 6 (T): -2.897 0.513 0.515 0.086 2.372 ----- RESID 7 (F): -5.491 -0.186 -1.131 2.261 -0.100 ----- RESID 8 (E): 0.420 0.124 -1.469 0.121 -0.155 ----- RESID 9 (D): -2.948 -0.005 -0.263 0.283 0.651 ----- RESID 10 (S): -2.878 0.207 -0.578 0.092 1.958 ----- RESID 11 (I): 0.166 -0.001 -2.155 0.762 1.346 ----- RESID 12 (N): -1.147 0.321 -0.086 -0.445 -0.092 ----- RESID 13 (I): -2.186 0.128 0.132 0.158 1.104 ----- RESID 14 (A): 5.280 0.066 -1.108 -0.542 -1.271 ----- RESID 15 (A): -2.197 0.054 ----- -0.575 0.158 ----- RESID 16 (P): ----- 0.025 1.852 -0.700 0.273 ----- RESID 17 (I): 2.032 0.239 -0.869 1.073 0.400 ----- RESID 18 (N): -0.026 0.112 0.914 -0.639 -0.372 ----- RESID 19 (Q): 0.931 -0.104 0.422 0.028 -0.269 ----- RESID 20 (V): -1.612 -0.226 -0.259 -0.532 -0.972 ----- RESID 21 (Y): -2.598 -0.653 0.807 2.091 0.005 ----- RESID 22 (A): -0.745 -0.182 -0.711 0.406 -0.002 ----- RESID 23 (L): -2.787 -0.024 -1.954 0.696 0.455 ----- RESID 24 (V): 8.769 -0.513 -2.400 -0.789 -0.822 ----- RESID 25 (S): -6.024 -1.590 ----- -1.324 1.460 ----- RESID 26 (D): ----- 0.583 -1.848 -3.299 -2.510 ----- RESID 27 (I): 8.927 -0.415 2.504 -1.553 -0.833 ----- RESID 28 (T): 1.864 0.123 0.982 2.476 -2.144 ----- RESID 29 (R): 1.507 0.582 ----- -2.608 1.901 ----- RESID 30 (T): ----- 1.445 0.143 3.957 -2.842 ----- RESID 31 (G): -5.177 ----- 0.106 0.914 ----- ----- RESID 32 (E): -5.546 0.010 -0.496 0.593 0.027 ----- RESID 33 (W): -5.301 0.444 -0.745 -1.557 0.893 ----- RESID 34 (S): 9.041 0.254 ----- -1.730 -0.770 ----- RESID 35 (P): ----- -0.537 0.262 1.988 1.355 ----- RESID 36 (V): 2.756 -0.007 -1.570 0.244 0.947 ----- RESID 37 (C): 0.934 -0.630 -1.365 0.774 -1.710 ----- RESID 38 (E): -0.187 0.048 0.305 -1.068 1.554 ----- RESID 39 (K): -0.782 0.137 -0.387 0.461 2.171 ----- RESID 40 (C): 3.771 0.005 -0.487 0.281 -0.243 ----- RESID 41 (W): -1.259 -0.151 -1.063 -0.008 0.618 ----- RESID 42 (W): -2.752 0.011 2.042 1.855 0.257 ----- RESID 43 (D): -2.336 0.331 -0.623 -0.958 -0.356 ----- RESID 44 (E): 0.148 0.584 -0.959 -0.651 1.671 ----- RESID 45 (D): 0.130 0.300 -1.498 -0.067 -0.532 ----- RESID 46 (E): 0.590 0.197 -1.788 -0.336 0.251 ----- RESID 47 (G): -2.025 ----- ----- -0.696 ----- ----- RESID 48 (P): ----- -0.057 -2.164 0.456 -1.278 ----- RESID 49 (V): 6.195 0.040 -0.563 1.060 1.721 ----- RESID 50 (V): 0.566 -0.525 -0.110 2.138 -0.164 ----- RESID 51 (G): -0.862 ----- -0.049 -0.213 ----- ----- RESID 52 (A): -1.111 0.276 2.045 0.780 3.003 ----- RESID 53 (H): 0.500 0.443 -0.045 0.848 -0.280 ----- RESID 54 (F): -3.518 0.108 -0.703 -0.577 0.697 ----- RESID 55 (T): 3.595 -0.322 -1.858 -0.617 -2.715 ----- RESID 56 (G): 1.106 ----- -1.472 -1.253 ----- ----- RESID 57 (R): -1.232 -0.185 -2.959 0.701 1.626 ----- RESID 58 (N): 2.808 -0.025 -0.559 -1.239 -1.849 ----- RESID 59 (V): -7.130 0.196 1.170 1.796 1.981 ----- RESID 60 (T): -3.302 0.042 ----- 0.175 -0.404 ----- RESID 61 (P): ----- -0.057 0.537 1.183 -0.257 ----- RESID 62 (E): -5.973 -0.010 -0.551 0.119 0.811 ----- RESID 63 (R): -1.162 -0.078 -0.366 1.174 -0.341 ----- RESID 64 (T): 3.521 0.131 0.403 -0.124 0.921 ----- RESID 65 (W): -1.064 0.255 -1.271 0.295 -0.357 ----- RESID 66 (E): -3.742 1.054 1.780 -0.814 2.592 ----- RESID 67 (T): -3.512 -0.060 -1.270 -2.018 0.971 ----- RESID 68 (R): -3.218 0.271 0.395 -0.904 0.619 ----- RESID 69 (S): 1.059 0.325 -0.629 0.768 2.470 ----- RESID 70 (E): -5.129 0.263 -0.164 -0.804 2.502 ----- RESID 71 (V): -1.780 0.022 0.868 1.195 1.269 ----- RESID 72 (I): -3.394 0.454 -0.234 -0.902 1.026 ----- RESID 73 (V): 1.669 -0.222 -1.534 1.087 -1.439 ----- RESID 74 (A): 0.759 0.124 -1.198 1.082 -2.387 ----- RESID 75 (E): 0.830 0.296 ----- -0.301 1.532 ----- RESID 76 (P): ----- -1.562 ----- -0.124 0.497 ----- RESID 77 (N): ----- -0.153 -1.415 0.929 -0.793 ----- RESID 78 (R): -1.620 0.431 2.232 1.036 0.758 ----- RESID 79 (C): 1.839 -0.010 -0.640 1.586 -2.195 ----- RESID 80 (F): 5.268 0.387 -0.928 0.896 1.138 ----- RESID 81 (G): -1.044 ----- -0.489 2.272 ----- ----- RESID 82 (W): -0.742 0.201 -1.951 3.158 1.430 ----- RESID 83 (S): -1.842 0.538 0.242 -1.681 1.510 ----- RESID 84 (V): -1.967 0.374 -0.095 -1.897 2.999 ----- RESID 85 (T): -0.292 -0.209 -0.954 -0.344 -1.857 ----- RESID 86 (D): -1.919 -0.082 0.528 -1.319 -0.980 ----- RESID 87 (G): -4.189 ----- 1.970 0.770 ----- ----- RESID 88 (N): 1.722 -0.829 0.654 2.199 -3.063 ----- RESID 89 (V): -2.574 0.307 0.369 -0.537 2.662 ----- RESID 90 (K): -1.622 0.276 -0.491 -0.534 1.448 ----- RESID 91 (W): -3.521 0.114 -0.568 -0.421 0.295 ----- RESID 92 (I): -4.948 0.187 1.804 1.920 3.611 ----- RESID 93 (Y): -0.592 0.708 -0.278 0.212 1.777 ----- RESID 94 (S): -2.382 0.612 -0.755 -1.145 1.125 ----- RESID 95 (M): -6.543 0.542 -1.461 -0.401 1.141 ----- RESID 96 (E): -4.577 0.098 ----- 0.260 3.439 ----- RESID 97 (P): ----- 0.342 0.148 0.282 1.474 ----- RESID 98 (L): -3.230 -0.050 -1.182 1.064 1.087 ----- RESID 99 (E): 5.281 -0.305 -1.253 1.046 -1.884 ----- RESID 100 (E): 0.528 0.200 -0.504 -0.609 -0.182 ----- RESID 101 (G): 4.450 ----- 1.321 0.039 ----- ----- RESID 102 (T): 3.362 -0.400 -1.216 1.672 1.403 ----- RESID 103 (V): -2.186 0.448 -0.459 -0.396 1.804 ----- RESID 104 (L): 2.122 0.497 -1.640 -1.086 4.821 ----- RESID 105 (T): -0.381 0.208 0.050 -0.442 0.625 ----- RESID 106 (E): 0.646 -0.090 -1.889 0.795 -1.173 ----- RESID 107 (S): 4.941 0.637 -1.360 -1.764 1.887 ----- RESID 108 (W): -4.563 0.720 0.847 -0.410 3.548 ----- RESID 109 (E): -1.175 0.418 -2.121 -0.442 1.942 ----- RESID 110 (F): 2.310 0.087 1.433 -2.580 -0.699 ----- RESID 111 (T): -1.700 0.002 ----- 1.803 -2.352 ----- RESID 113 (K): ----- 0.092 0.649 ----- ----- ----- RESID 114 (G): 4.936 ----- ----- 0.700 ----- ----- RESID 115 (Q): -1.317 -0.276 -0.258 1.251 0.963 ----- RESID 116 (R): ----- 0.005 -0.597 0.993 0.492 ----- RESID 117 (F): 0.313 0.379 0.504 -0.276 0.208 ----- RESID 118 (F): 3.059 0.005 0.426 1.941 0.884 ----- RESID 119 (H): 1.436 0.259 2.188 0.183 -0.714 ----- RESID 120 (D): 1.978 -0.088 -0.344 1.587 -0.660 ----- RESID 121 (K): 0.252 -0.002 1.218 -0.422 0.361 ----- RESID 122 (F): -1.501 0.063 0.630 -0.775 -1.406 ----- RESID 123 (G): 3.734 ----- ----- 0.554 ----- ----- RESID 124 (D): ----- -0.014 -0.400 0.161 -1.081 ----- RESID 125 (K): -1.719 0.458 -0.317 -1.307 0.491 ----- RESID 126 (S): 0.218 -0.576 -0.226 1.891 0.364 ----- RESID 127 (I): 0.925 0.072 1.297 0.506 -0.853 ----- RESID 128 (E): 0.323 0.315 0.762 -0.359 0.492 ----- RESID 129 (E): 0.432 0.137 0.628 0.126 0.227 ----- RESID 130 (I): 7.063 -0.449 -0.291 1.692 0.344 ----- RESID 131 (E): -0.991 0.411 0.156 -0.999 -0.727 ----- RESID 132 (K): -0.931 0.003 1.526 1.078 0.350 ----- RESID 133 (R): -0.125 0.120 -0.065 -1.111 -0.658 ----- RESID 134 (R): 2.477 -0.568 -0.914 0.265 0.865 ----- RESID 135 (L): -1.331 -0.128 1.066 0.272 -0.226 ----- RESID 136 (A): -0.596 0.084 1.521 -0.249 0.235 ----- RESID 137 (A): 2.005 -0.003 -0.695 1.099 -2.115 ----- RESID 138 (I): -2.257 -0.423 0.205 1.182 1.033 ----- RESID 139 (T): -5.936 -0.014 1.081 -2.267 0.426 ----- RESID 140 (G): 1.029 ----- 1.112 0.370 ----- ----- RESID 141 (I): 0.980 0.281 ----- 1.358 0.257 ----- RESID 142 (P): ----- -0.033 0.409 0.909 0.324 ----- RESID 143 (E): -6.145 0.056 0.939 -0.272 0.631 ----- RESID 144 (T): 2.136 0.237 -1.168 0.402 0.868 ----- RESID 145 (L): -1.351 -0.218 -0.133 0.266 -0.379 ----- RESID 146 (V): -0.413 -0.010 -0.150 -0.398 0.843 ----- RESID 147 (A): 0.826 0.108 0.667 0.258 0.356 ----- RESID 148 (I): -0.120 -0.426 -0.934 0.967 0.324 ----- RESID 149 (Q): -0.035 -0.264 -0.051 0.743 0.856 ----- RESID 150 (R): 0.679 -0.084 0.385 0.289 0.059 ----- RESID 151 (I): -0.805 -0.152 0.697 0.889 1.076 ----- RESID 152 (L): -1.888 0.073 -0.371 -0.425 1.199 ----- RESID 153 (E): -1.725 0.053 -0.684 -0.505 -0.582 ----- RESID 154 (V): 0.237 0.273 0.021 -0.726 0.914 ----- RESID 155 (E): 2.134 0.461 -1.247 -0.775 0.366 ----- RESID 156 (L): 3.326 -0.027 -0.407 -0.413 -0.323 ----- RESID 157 (E): 3.223 -0.517 1.626 3.429 0.921 ----- RESID 158 (H): -4.550 0.153 -2.372 -1.955 1.130 ----- RESID 159 (H): 5.036 0.218 ----- 0.071 -0.010 ----- DATA CS_STAT_INFO N RMS: 3.221 ppm Count: 142 Average Difference: 0.281 +/- 3.220 ppm DATA CS_STAT_INFO HA RMS: 0.413 ppm Count: 157 Average Difference: -0.069 +/- 0.409 ppm DATA CS_STAT_INFO C RMS: 1.112 ppm Count: 142 Average Difference: 0.186 +/- 1.100 ppm DATA CS_STAT_INFO CA RMS: 1.236 ppm Count: 156 Average Difference: -0.156 +/- 1.230 ppm DATA CS_STAT_INFO CB RMS: 1.444 ppm Count: 146 Average Difference: -0.409 +/- 1.390 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.400 4.400 4.272 0.128 RESID 2 (P): CA 62.400 62.400 63.653 -1.253 RESID 2 (P): CB 32.800 32.800 32.236 0.564 RESID 3 (K): HA 4.480 4.480 3.960 0.520 RESID 3 (K): C 176.600 176.600 175.823 0.777 RESID 3 (K): CA 55.900 55.900 57.899 -1.999 RESID 3 (K): CB 34.200 34.200 31.665 2.535 RESID 4 (S): N 117.800 117.800 111.309 6.491 RESID 4 (S): HA 4.220 4.220 4.640 -0.420 RESID 4 (S): C 174.100 174.100 173.445 0.655 RESID 4 (S): CA 59.700 59.700 57.279 2.421 RESID 4 (S): CB 63.700 63.700 65.511 -1.811 RESID 5 (L): N 124.700 124.700 122.536 2.164 RESID 5 (L): HA 4.800 4.800 4.540 0.260 RESID 5 (L): C 175.500 175.500 175.607 -0.107 RESID 5 (L): CA 54.000 54.000 54.963 -0.963 RESID 5 (L): CB 43.200 43.200 40.573 2.627 RESID 6 (T): N 111.200 111.200 118.519 -7.319 RESID 6 (T): HA 5.620 5.620 4.963 0.657 RESID 6 (T): C 174.500 174.500 173.382 1.118 RESID 6 (T): CA 59.700 59.700 60.577 -0.876 RESID 6 (T): CB 73.000 73.000 70.855 2.146 RESID 7 (F): N 120.700 120.700 128.215 -7.515 RESID 7 (F): HA 4.750 4.750 4.948 -0.198 RESID 7 (F): C 172.100 172.100 173.239 -1.139 RESID 7 (F): CA 59.300 59.300 57.275 2.025 RESID 7 (F): CB 43.500 43.500 43.113 0.387 RESID 8 (E): N 122.100 122.100 122.637 -0.537 RESID 8 (E): HA 5.380 5.380 4.875 0.505 RESID 8 (E): C 172.500 172.500 174.343 -1.843 RESID 8 (E): CA 54.500 54.500 54.143 0.357 RESID 8 (E): CB 33.500 33.500 32.829 0.671 RESID 9 (D): N 117.400 117.400 120.583 -3.183 RESID 9 (D): HA 4.820 4.820 4.805 0.015 RESID 9 (D): C 173.500 173.500 173.953 -0.453 RESID 9 (D): CA 53.100 53.100 53.497 -0.397 RESID 9 (D): CB 45.100 45.100 43.925 1.175 RESID 10 (S): N 113.600 113.600 116.337 -2.737 RESID 10 (S): HA 5.990 5.990 5.666 0.324 RESID 10 (S): C 172.600 172.600 173.155 -0.555 RESID 10 (S): CA 57.300 57.300 57.004 0.296 RESID 10 (S): CB 68.100 68.100 66.377 1.723 RESID 11 (I): N 122.700 122.700 121.260 1.440 RESID 11 (I): HA 4.520 4.520 4.428 0.091 RESID 11 (I): C 171.300 171.300 173.550 -2.250 RESID 11 (I): CA 61.000 61.000 60.785 0.215 RESID 11 (I): CB 43.400 43.400 42.102 1.298 RESID 12 (N): N 124.600 124.600 126.074 -1.474 RESID 12 (N): HA 5.280 5.280 5.047 0.233 RESID 12 (N): C 174.700 174.700 175.293 -0.593 RESID 12 (N): CA 52.300 52.300 52.464 -0.164 RESID 12 (N): CB 38.600 38.600 37.883 0.716 RESID 13 (I): N 122.900 122.900 125.743 -2.843 RESID 13 (I): HA 4.450 4.450 3.996 0.454 RESID 13 (I): C 175.300 175.300 175.650 -0.350 RESID 13 (I): CA 60.300 60.300 61.808 -1.508 RESID 13 (I): CB 41.600 41.600 38.403 3.197 RESID 14 (A): N 136.600 136.600 130.931 5.669 RESID 14 (A): HA 4.700 4.700 4.420 0.280 RESID 14 (A): C 175.100 175.100 175.702 -0.602 RESID 14 (A): CA 51.000 51.000 51.248 -0.248 RESID 14 (A): CB 16.300 16.300 17.657 -1.357 RESID 15 (A): N 122.100 122.100 123.983 -1.883 RESID 15 (A): HA 4.760 4.760 4.733 0.027 RESID 15 (A): CA 50.000 50.000 50.142 -0.142 RESID 15 (A): CB 21.100 21.100 20.034 1.066 RESID 16 (P): HA 4.610 4.610 4.560 0.050 RESID 16 (P): C 179.200 179.200 177.239 1.961 RESID 16 (P): CA 62.100 62.100 62.841 -0.741 RESID 16 (P): CB 33.100 33.100 33.030 0.070 RESID 17 (I): N 124.400 124.400 120.915 3.485 RESID 17 (I): HA 3.990 3.990 3.824 0.166 RESID 17 (I): C 175.800 175.800 176.666 -0.866 RESID 17 (I): CA 65.700 65.700 64.309 1.391 RESID 17 (I): CB 38.700 38.700 38.481 0.219 RESID 18 (N): N 117.200 117.200 117.334 -0.134 RESID 18 (N): HA 4.690 4.690 4.469 0.221 RESID 18 (N): C 178.700 178.700 177.335 1.365 RESID 18 (N): CA 55.800 55.800 55.976 -0.176 RESID 18 (N): CB 37.100 37.100 36.750 0.350 RESID 19 (Q): N 120.300 120.300 120.408 -0.108 RESID 19 (Q): HA 4.120 4.120 4.218 -0.098 RESID 19 (Q): C 178.500 178.500 178.217 0.283 RESID 19 (Q): CA 58.300 58.300 58.302 -0.002 RESID 19 (Q): CB 28.300 28.300 28.457 -0.158 RESID 20 (V): N 120.300 120.300 120.078 0.222 RESID 20 (V): HA 3.450 3.450 3.693 -0.243 RESID 20 (V): C 177.500 177.500 178.017 -0.517 RESID 20 (V): CA 66.200 66.200 66.580 -0.380 RESID 20 (V): CB 30.900 30.900 31.308 -0.408 RESID 21 (Y): N 118.800 118.800 121.101 -2.301 RESID 21 (Y): HA 3.580 3.580 4.132 -0.552 RESID 21 (Y): C 177.800 177.800 176.934 0.866 RESID 21 (Y): CA 62.900 62.900 61.395 1.505 RESID 21 (Y): CB 38.400 38.400 38.151 0.249 RESID 22 (A): N 120.400 120.400 120.997 -0.597 RESID 22 (A): HA 3.760 3.760 4.016 -0.256 RESID 22 (A): C 178.000 178.000 178.183 -0.183 RESID 22 (A): CA 54.700 54.700 54.437 0.263 RESID 22 (A): CB 18.500 18.500 18.048 0.452 RESID 23 (L): N 116.400 116.400 118.203 -1.803 RESID 23 (L): HA 4.230 4.230 4.176 0.054 RESID 23 (L): C 177.200 177.200 178.141 -0.941 RESID 23 (L): CA 58.000 58.000 56.356 1.644 RESID 23 (L): CB 42.400 42.400 42.538 -0.138 RESID 24 (V): N 128.600 128.600 115.782 12.818 RESID 24 (V): HA 3.360 3.360 3.800 -0.440 RESID 24 (V): C 175.200 175.200 176.896 -1.696 RESID 24 (V): CA 64.300 64.300 64.289 0.011 RESID 24 (V): CB 30.800 30.800 32.035 -1.235 RESID 25 (S): N 108.500 108.500 115.055 -6.555 RESID 25 (S): HA 2.520 2.520 4.382 -1.862 RESID 25 (S): CA 58.200 58.200 57.344 0.855 RESID 25 (S): CB 63.600 63.600 63.956 -0.356 RESID 26 (D): HA 4.910 4.910 4.483 0.427 RESID 26 (D): C 175.500 175.500 175.737 -0.237 RESID 26 (D): CA 51.200 51.200 55.109 -3.909 RESID 26 (D): CB 38.100 38.100 41.332 -3.232 RESID 27 (I): N 123.500 123.500 116.663 6.837 RESID 27 (I): HA 3.390 3.390 4.087 -0.697 RESID 27 (I): C 178.900 178.900 176.297 2.603 RESID 27 (I): CA 61.700 61.700 60.816 0.884 RESID 27 (I): CB 36.600 36.600 37.425 -0.825 RESID 28 (T): N 112.500 112.500 111.629 0.871 RESID 28 (T): HA 4.350 4.350 4.199 0.151 RESID 28 (T): C 176.500 176.500 175.908 0.592 RESID 28 (T): CA 64.000 64.000 63.092 0.908 RESID 28 (T): CB 68.600 68.600 70.266 -1.665 RESID 29 (R): N 121.100 121.100 119.676 1.424 RESID 29 (R): HA 4.280 4.280 4.001 0.279 RESID 29 (R): CA 56.200 56.200 58.390 -2.190 RESID 29 (R): CB 30.600 30.600 28.876 1.724 RESID 30 (T): HA 5.870 5.870 4.581 1.289 RESID 30 (T): C 174.000 174.000 174.456 -0.456 RESID 30 (T): CA 66.000 66.000 61.547 4.453 RESID 30 (T): CB 69.400 69.400 70.844 -1.444 RESID 31 (G): N 106.200 106.200 112.249 -6.049 RESID 31 (G): C 175.200 175.200 173.717 1.483 RESID 31 (G): CA 46.200 46.200 44.492 1.708 RESID 32 (E): N 118.400 118.400 117.637 0.763 RESID 32 (E): HA 3.970 3.970 4.015 -0.045 RESID 32 (E): C 177.500 177.500 177.042 0.458 RESID 32 (E): CA 58.800 58.800 56.757 2.043 RESID 32 (E): CB 29.800 29.800 28.467 1.333 RESID 33 (W): N 113.200 113.200 121.813 -8.613 RESID 33 (W): HA 4.940 4.940 4.261 0.679 RESID 33 (W): C 175.300 175.300 175.665 -0.365 RESID 33 (W): CA 56.400 56.400 59.639 -3.239 RESID 33 (W): CB 30.600 30.600 28.968 1.632 RESID 34 (S): N 118.600 118.600 112.691 5.909 RESID 34 (S): HA 4.930 4.930 4.748 0.182 RESID 34 (S): CA 54.700 54.700 57.015 -2.315 RESID 34 (S): CB 63.000 63.000 63.906 -0.906 RESID 35 (P): HA 4.460 4.460 4.627 -0.167 RESID 35 (P): C 177.100 177.100 176.957 0.143 RESID 35 (P): CA 64.500 64.500 62.893 1.607 RESID 35 (P): CB 32.300 32.300 30.083 2.217 RESID 36 (V): N 113.900 113.900 114.964 -1.064 RESID 36 (V): HA 4.100 4.100 4.130 -0.030 RESID 36 (V): C 174.200 174.200 176.291 -2.091 RESID 36 (V): CA 62.900 62.900 62.144 0.756 RESID 36 (V): CB 32.500 32.500 31.462 1.038 RESID 37 (C): N 121.000 121.000 120.586 0.414 RESID 37 (C): HA 4.460 4.460 4.469 -0.009 RESID 37 (C): C 173.600 173.600 175.740 -2.140 RESID 37 (C): CA 58.500 58.500 59.824 -1.324 RESID 37 (C): CB 27.000 27.000 28.184 -1.184 RESID 38 (E): N 129.300 129.300 129.224 0.076 RESID 38 (E): HA 4.140 4.140 4.042 0.098 RESID 38 (E): C 176.500 176.500 176.644 -0.144 RESID 38 (E): CA 57.900 57.900 58.703 -0.803 RESID 38 (E): CB 31.800 31.800 30.189 1.611 RESID 39 (K): N 117.100 117.100 117.151 -0.051 RESID 39 (K): HA 4.470 4.470 4.311 0.159 RESID 39 (K): C 173.600 173.600 173.611 -0.011 RESID 39 (K): CA 55.800 55.800 55.952 -0.152 RESID 39 (K): CB 36.500 36.500 35.124 1.376 RESID 40 (C): N 125.100 125.100 120.715 4.385 RESID 40 (C): HA 5.410 5.410 5.284 0.126 RESID 40 (C): C 173.000 173.000 173.141 -0.141 RESID 40 (C): CA 57.100 57.100 55.721 1.379 RESID 40 (C): CB 30.100 30.100 29.448 0.652 RESID 41 (W): N 124.300 124.300 126.813 -2.513 RESID 41 (W): HA 4.830 4.830 4.702 0.129 RESID 41 (W): C 174.100 174.100 175.257 -1.157 RESID 41 (W): CA 56.300 56.300 55.871 0.429 RESID 41 (W): CB 32.400 32.400 30.756 1.644 RESID 42 (W): N 123.700 123.700 125.385 -1.685 RESID 42 (W): HA 4.830 4.830 4.837 -0.007 RESID 42 (W): C 178.200 178.200 177.022 1.178 RESID 42 (W): CA 57.000 57.000 57.403 -0.403 RESID 42 (W): CB 31.600 31.600 30.693 0.907 RESID 43 (D): N 124.400 124.400 118.820 5.580 RESID 43 (D): HA 4.680 4.680 4.140 0.540 RESID 43 (D): C 176.300 176.300 177.966 -1.666 RESID 43 (D): CA 56.300 56.300 57.107 -0.807 RESID 43 (D): CB 40.300 40.300 40.439 -0.139 RESID 44 (E): N 119.400 119.400 119.804 -0.404 RESID 44 (E): HA 4.270 4.270 4.159 0.111 RESID 44 (E): C 176.500 176.500 177.334 -0.834 RESID 44 (E): CA 57.600 57.600 58.535 -0.935 RESID 44 (E): CB 30.200 30.200 29.096 1.104 RESID 45 (D): N 118.300 118.300 118.704 -0.404 RESID 45 (D): HA 4.480 4.480 4.555 -0.075 RESID 45 (D): C 175.900 175.900 176.954 -1.054 RESID 45 (D): CA 56.000 56.000 56.146 -0.146 RESID 45 (D): CB 40.200 40.200 41.197 -0.997 RESID 46 (E): N 118.200 118.200 115.739 2.461 RESID 46 (E): HA 4.460 4.460 4.533 -0.073 RESID 46 (E): C 175.200 175.200 175.821 -0.621 RESID 46 (E): CA 56.600 56.600 55.718 0.882 RESID 46 (E): CB 30.800 30.800 31.664 -0.864 RESID 47 (G): N 106.400 106.400 109.813 -3.413 RESID 47 (G): CA 43.600 43.600 44.432 -0.832 RESID 48 (P): HA 4.590 4.590 4.611 -0.021 RESID 48 (P): C 173.400 173.400 176.066 -2.666 RESID 48 (P): CA 63.100 63.100 63.111 -0.011 RESID 48 (P): CB 29.100 29.100 30.770 -1.670 RESID 49 (V): N 121.900 121.900 117.121 4.779 RESID 49 (V): HA 4.610 4.610 4.704 -0.094 RESID 49 (V): C 175.100 175.100 175.111 -0.011 RESID 49 (V): CA 59.300 59.300 58.688 0.612 RESID 49 (V): CB 35.500 35.500 34.859 0.641 RESID 50 (V): N 121.700 121.700 122.738 -1.038 RESID 50 (V): HA 3.300 3.300 3.986 -0.686 RESID 50 (V): C 177.400 177.400 176.683 0.717 RESID 50 (V): CA 66.200 66.200 64.130 2.070 RESID 50 (V): CB 31.300 31.300 30.124 1.176 RESID 51 (G): N 115.800 115.800 115.823 -0.023 RESID 51 (G): C 174.200 174.200 173.609 0.591 RESID 51 (G): CA 44.600 44.600 45.118 -0.518 RESID 52 (A): N 123.000 123.000 125.739 -2.739 RESID 52 (A): HA 4.550 4.550 4.596 -0.046 RESID 52 (A): C 177.300 177.300 175.786 1.514 RESID 52 (A): CA 52.800 52.800 52.419 0.381 RESID 52 (A): CB 23.100 23.100 20.089 3.011 RESID 53 (H): N 115.900 115.900 118.581 -2.681 RESID 53 (H): HA 6.020 6.020 4.895 1.125 RESID 53 (H): C 174.200 174.200 173.046 1.154 RESID 53 (H): CA 55.200 55.200 53.964 1.236 RESID 53 (H): CB 32.100 32.100 31.159 0.941 RESID 54 (F): N 115.800 115.800 123.122 -7.322 RESID 54 (F): HA 5.150 5.150 4.797 0.353 RESID 54 (F): C 172.600 172.600 175.982 -3.382 RESID 54 (F): CA 55.500 55.500 57.394 -1.894 RESID 54 (F): CB 41.700 41.700 39.900 1.800 RESID 55 (T): N 118.300 118.300 118.793 -0.493 RESID 55 (T): HA 4.770 4.770 5.116 -0.346 RESID 55 (T): C 171.800 171.800 173.480 -1.680 RESID 55 (T): CA 61.000 61.000 61.939 -0.939 RESID 55 (T): CB 70.200 70.200 70.903 -0.703 RESID 56 (G): N 110.500 110.500 112.297 -1.797 RESID 56 (G): C 171.100 171.100 171.764 -0.664 RESID 56 (G): CA 44.300 44.300 44.483 -0.183 RESID 57 (R): N 123.800 123.800 125.692 -1.892 RESID 57 (R): HA 4.660 4.660 5.095 -0.435 RESID 57 (R): C 172.900 172.900 174.692 -1.792 RESID 57 (R): CA 55.300 55.300 54.077 1.223 RESID 57 (R): CB 32.500 32.500 33.521 -1.021 RESID 58 (N): N 127.200 127.200 124.202 2.998 RESID 58 (N): HA 5.060 5.060 4.720 0.340 RESID 58 (N): C 173.100 173.100 173.272 -0.172 RESID 58 (N): CA 51.900 51.900 53.613 -1.713 RESID 58 (N): CB 38.800 38.800 40.467 -1.667 RESID 59 (V): N 121.400 121.400 126.070 -4.670 RESID 59 (V): HA 4.680 4.680 4.553 0.127 RESID 59 (V): C 175.100 175.100 174.563 0.537 RESID 59 (V): CA 62.400 62.400 60.204 2.196 RESID 59 (V): CB 35.800 35.800 33.897 1.903 RESID 60 (T): N 118.000 118.000 124.586 -6.586 RESID 60 (T): HA 5.000 5.000 4.760 0.240 RESID 60 (T): CA 58.900 58.900 58.943 -0.043 RESID 60 (T): CB 70.200 70.200 70.574 -0.374 RESID 61 (P): HA 4.280 4.280 4.285 -0.005 RESID 61 (P): C 177.700 177.700 176.801 0.899 RESID 61 (P): CA 65.500 65.500 65.062 0.438 RESID 61 (P): CB 31.800 31.800 31.881 -0.082 RESID 62 (E): N 111.700 111.700 114.952 -3.252 RESID 62 (E): HA 4.280 4.280 4.249 0.031 RESID 62 (E): C 176.500 176.500 176.339 0.161 RESID 62 (E): CA 57.600 57.600 56.228 1.372 RESID 62 (E): CB 31.000 31.000 30.101 0.899 RESID 63 (R): N 118.000 118.000 120.174 -2.174 RESID 63 (R): HA 4.690 4.690 4.708 -0.018 RESID 63 (R): C 174.000 174.000 174.333 -0.333 RESID 63 (R): CA 56.700 56.700 55.129 1.571 RESID 63 (R): CB 33.700 33.700 33.047 0.653 RESID 64 (T): N 120.700 120.700 113.398 7.302 RESID 64 (T): HA 5.780 5.780 5.436 0.344 RESID 64 (T): C 174.000 174.000 173.486 0.514 RESID 64 (T): CA 61.600 61.600 60.728 0.872 RESID 64 (T): CB 71.700 71.700 71.363 0.337 RESID 65 (W): N 128.000 128.000 127.487 0.513 RESID 65 (W): HA 5.170 5.170 4.814 0.356 RESID 65 (W): C 172.800 172.800 173.673 -0.873 RESID 65 (W): CA 57.300 57.300 57.635 -0.335 RESID 65 (W): CB 32.900 32.900 33.344 -0.444 RESID 66 (E): N 120.800 120.800 122.146 -1.346 RESID 66 (E): HA 5.590 5.590 5.254 0.336 RESID 66 (E): C 177.300 177.300 174.907 2.393 RESID 66 (E): CA 54.200 54.200 54.320 -0.120 RESID 66 (E): CB 32.700 32.700 33.118 -0.418 RESID 67 (T): N 113.700 113.700 111.948 1.752 RESID 67 (T): HA 4.750 4.750 4.684 0.066 RESID 67 (T): C 173.300 173.300 174.300 -1.000 RESID 67 (T): CA 59.500 59.500 61.284 -1.784 RESID 67 (T): CB 71.500 71.500 71.597 -0.098 RESID 68 (R): N 125.300 125.300 126.417 -1.117 RESID 68 (R): HA 4.860 4.860 5.120 -0.260 RESID 68 (R): C 175.700 175.700 175.647 0.053 RESID 68 (R): CA 55.000 55.000 54.801 0.199 RESID 68 (R): CB 31.700 31.700 29.843 1.857 RESID 69 (S): N 122.000 122.000 122.407 -0.407 RESID 69 (S): HA 5.570 5.570 5.133 0.437 RESID 69 (S): C 172.200 172.200 173.244 -1.044 RESID 69 (S): CA 58.000 58.000 57.689 0.311 RESID 69 (S): CB 66.700 66.700 63.569 3.131 RESID 70 (E): N 121.900 121.900 127.337 -5.437 RESID 70 (E): HA 5.200 5.200 4.686 0.514 RESID 70 (E): C 176.000 176.000 176.004 -0.004 RESID 70 (E): CA 53.600 53.600 54.763 -1.163 RESID 70 (E): CB 34.700 34.700 31.848 2.852 RESID 71 (V): N 126.600 126.600 128.164 -1.564 RESID 71 (V): HA 4.250 4.250 4.173 0.077 RESID 71 (V): C 177.600 177.600 176.728 0.872 RESID 71 (V): CA 64.800 64.800 63.911 0.889 RESID 71 (V): CB 32.200 32.200 29.846 2.354 RESID 72 (I): N 123.200 123.200 123.566 -0.366 RESID 72 (I): HA 4.730 4.730 4.263 0.467 RESID 72 (I): C 175.200 175.200 175.359 -0.159 RESID 72 (I): CA 62.000 62.000 61.950 0.050 RESID 72 (I): CB 39.600 39.600 38.702 0.898 RESID 73 (V): N 121.700 121.700 121.470 0.230 RESID 73 (V): HA 4.200 4.200 4.362 -0.162 RESID 73 (V): C 172.000 172.000 173.324 -1.324 RESID 73 (V): CA 62.100 62.100 61.039 1.061 RESID 73 (V): CB 34.700 34.700 35.121 -0.421 RESID 74 (A): N 131.100 131.100 131.098 0.002 RESID 74 (A): HA 5.320 5.320 5.004 0.316 RESID 74 (A): C 174.900 174.900 175.804 -0.904 RESID 74 (A): CA 52.700 52.700 51.647 1.053 RESID 74 (A): CB 18.300 18.300 20.654 -2.354 RESID 75 (E): N 126.100 126.100 124.321 1.779 RESID 75 (E): HA 4.970 4.970 4.809 0.161 RESID 75 (E): CA 52.100 52.100 52.461 -0.361 RESID 75 (E): CB 31.300 31.300 31.222 0.078 RESID 76 (P): HA 2.620 2.620 4.164 -1.544 RESID 76 (P): CA 63.900 63.900 64.097 -0.196 RESID 76 (P): CB 31.900 31.900 30.916 0.984 RESID 77 (N): HA 3.760 3.760 4.127 -0.367 RESID 77 (N): C 172.700 172.700 174.253 -1.553 RESID 77 (N): CA 55.100 55.100 54.513 0.587 RESID 77 (N): CB 36.900 36.900 37.526 -0.626 RESID 78 (R): N 115.300 115.300 114.608 0.692 RESID 78 (R): HA 4.900 4.900 4.917 -0.017 RESID 78 (R): C 176.000 176.000 174.886 1.114 RESID 78 (R): CA 58.300 58.300 56.582 1.718 RESID 78 (R): CB 34.000 34.000 33.243 0.757 RESID 79 (C): N 117.700 117.700 117.882 -0.182 RESID 79 (C): HA 5.670 5.670 5.178 0.492 RESID 79 (C): C 172.200 172.200 172.876 -0.676 RESID 79 (C): CA 58.200 58.200 58.392 -0.192 RESID 79 (C): CB 29.500 29.500 30.461 -0.961 RESID 80 (F): N 129.500 129.500 126.772 2.728 RESID 80 (F): HA 5.520 5.520 5.521 -0.001 RESID 80 (F): C 173.400 173.400 174.070 -0.670 RESID 80 (F): CA 57.900 57.900 56.143 1.757 RESID 80 (F): CB 43.800 43.800 43.065 0.735 RESID 81 (G): N 114.500 114.500 114.311 0.189 RESID 81 (G): C 171.900 171.900 171.608 0.292 RESID 81 (G): CA 46.600 46.600 45.266 1.334 RESID 82 (W): N 121.700 121.700 117.445 4.255 RESID 82 (W): HA 5.790 5.790 5.696 0.094 RESID 82 (W): C 171.500 171.500 173.792 -2.292 RESID 82 (W): CA 57.400 57.400 54.463 2.937 RESID 82 (W): CB 33.900 33.900 31.880 2.020 RESID 83 (S): N 113.600 113.600 115.590 -1.990 RESID 83 (S): HA 5.680 5.680 5.255 0.425 RESID 83 (S): C 174.500 174.500 173.978 0.522 RESID 83 (S): CA 54.800 54.800 57.483 -2.683 RESID 83 (S): CB 66.700 66.700 65.027 1.673 RESID 84 (V): N 125.400 125.400 126.904 -1.504 RESID 84 (V): HA 4.850 4.850 4.474 0.376 RESID 84 (V): C 176.500 176.500 176.577 -0.077 RESID 84 (V): CA 61.400 61.400 62.840 -1.440 RESID 84 (V): CB 34.600 34.600 32.303 2.297 RESID 85 (T): N 120.300 120.300 125.216 -4.916 RESID 85 (T): HA 3.720 3.720 3.850 -0.130 RESID 85 (T): C 173.500 173.500 174.008 -0.508 RESID 85 (T): CA 62.900 62.900 64.693 -1.793 RESID 85 (T): CB 66.600 66.600 67.370 -0.770 RESID 86 (D): N 119.000 119.000 119.824 -0.824 RESID 86 (D): HA 4.220 4.220 4.280 -0.060 RESID 86 (D): C 177.100 177.100 176.131 0.969 RESID 86 (D): CA 54.700 54.700 57.118 -2.418 RESID 86 (D): CB 39.700 39.700 39.520 0.180 RESID 87 (G): N 103.400 103.400 107.357 -3.957 RESID 87 (G): C 175.000 175.000 173.283 1.717 RESID 87 (G): CA 45.600 45.600 45.119 0.481 RESID 88 (N): N 122.300 122.300 119.811 2.489 RESID 88 (N): HA 4.110 4.110 4.528 -0.418 RESID 88 (N): C 174.500 174.500 174.898 -0.398 RESID 88 (N): CA 55.600 55.600 55.021 0.579 RESID 88 (N): CB 38.200 38.200 39.673 -1.473 RESID 89 (V): N 115.700 115.700 118.051 -2.351 RESID 89 (V): HA 4.830 4.830 4.782 0.048 RESID 89 (V): C 174.700 174.700 175.277 -0.577 RESID 89 (V): CA 59.600 59.600 60.764 -1.164 RESID 89 (V): CB 37.000 37.000 33.077 3.923 RESID 90 (K): N 123.600 123.600 123.801 -0.201 RESID 90 (K): HA 5.010 5.010 4.929 0.081 RESID 90 (K): C 174.100 174.100 174.810 -0.710 RESID 90 (K): CA 54.900 54.900 55.267 -0.367 RESID 90 (K): CB 36.300 36.300 35.938 0.362 RESID 91 (W): N 124.600 124.600 124.775 -0.175 RESID 91 (W): HA 5.100 5.100 4.921 0.179 RESID 91 (W): C 174.600 174.600 174.528 0.072 RESID 91 (W): CA 54.900 54.900 55.929 -1.029 RESID 91 (W): CB 30.800 30.800 31.560 -0.760 RESID 92 (I): N 118.000 118.000 121.794 -3.794 RESID 92 (I): HA 4.560 4.560 4.347 0.213 RESID 92 (I): C 176.300 176.300 173.875 2.425 RESID 92 (I): CA 60.800 60.800 59.040 1.760 RESID 92 (I): CB 42.100 42.100 39.139 2.961 RESID 93 (Y): N 127.700 127.700 128.168 -0.468 RESID 93 (Y): HA 5.850 5.850 5.054 0.796 RESID 93 (Y): C 175.300 175.300 175.837 -0.537 RESID 93 (Y): CA 57.100 57.100 56.629 0.471 RESID 93 (Y): CB 40.800 40.800 38.701 2.099 RESID 94 (S): N 117.900 117.900 119.050 -1.150 RESID 94 (S): HA 5.510 5.510 5.093 0.417 RESID 94 (S): C 172.700 172.700 174.010 -1.310 RESID 94 (S): CA 57.300 57.300 58.608 -1.308 RESID 94 (S): CB 65.600 65.600 64.422 1.177 RESID 95 (M): N 119.600 119.600 119.442 0.158 RESID 95 (M): HA 5.840 5.840 5.259 0.581 RESID 95 (M): C 173.800 173.800 173.976 -0.176 RESID 95 (M): CA 54.200 54.200 54.733 -0.533 RESID 95 (M): CB 37.400 37.400 36.364 1.036 RESID 96 (E): N 119.100 119.100 123.499 -4.399 RESID 96 (E): HA 4.970 4.970 4.902 0.068 RESID 96 (E): CA 52.900 52.900 52.893 0.007 RESID 96 (E): CB 33.000 33.000 30.935 2.065 RESID 97 (P): HA 4.820 4.820 4.456 0.364 RESID 97 (P): C 176.300 176.300 175.902 0.398 RESID 97 (P): CA 63.100 63.100 62.562 0.538 RESID 97 (P): CB 32.700 32.700 30.761 1.939 RESID 98 (L): N 122.900 122.900 124.125 -1.225 RESID 98 (L): HA 4.530 4.530 4.399 0.131 RESID 98 (L): C 176.200 176.200 177.976 -1.776 RESID 98 (L): CA 54.200 54.200 54.172 0.028 RESID 98 (L): CB 44.100 44.100 42.535 1.565 RESID 99 (E): N 124.700 124.700 120.233 4.467 RESID 99 (E): HA 3.860 3.860 4.176 -0.316 RESID 99 (E): C 176.900 176.900 177.531 -0.631 RESID 99 (E): CA 59.500 59.500 58.431 1.069 RESID 99 (E): CB 28.000 28.000 29.657 -1.657 RESID 100 (E): N 118.200 118.200 118.631 -0.431 RESID 100 (E): HA 4.430 4.430 4.323 0.107 RESID 100 (E): C 176.200 176.200 177.007 -0.807 RESID 100 (E): CA 56.400 56.400 56.777 -0.377 RESID 100 (E): CB 29.900 29.900 30.408 -0.508 RESID 101 (G): N 110.100 110.100 106.248 3.852 RESID 101 (G): C 174.100 174.100 172.821 1.279 RESID 101 (G): CA 45.000 45.000 45.184 -0.184 RESID 102 (T): N 120.200 120.200 116.801 3.399 RESID 102 (T): HA 4.850 4.850 5.139 -0.289 RESID 102 (T): C 172.700 172.700 173.635 -0.935 RESID 102 (T): CA 63.700 63.700 62.242 1.458 RESID 102 (T): CB 73.600 73.600 72.219 1.381 RESID 103 (V): N 125.600 125.600 127.710 -2.110 RESID 103 (V): HA 4.910 4.910 4.555 0.355 RESID 103 (V): C 175.000 175.000 175.072 -0.072 RESID 103 (V): CA 61.300 61.300 61.838 -0.538 RESID 103 (V): CB 32.700 32.700 30.938 1.762 RESID 104 (L): N 133.900 133.900 131.666 2.234 RESID 104 (L): HA 5.140 5.140 5.001 0.139 RESID 104 (L): C 173.800 173.800 175.682 -1.882 RESID 104 (L): CA 53.300 53.300 53.913 -0.613 RESID 104 (L): CB 46.100 46.100 42.797 3.303 RESID 105 (T): N 124.400 124.400 124.759 -0.359 RESID 105 (T): HA 5.210 5.210 4.985 0.225 RESID 105 (T): C 173.500 173.500 173.230 0.270 RESID 105 (T): CA 61.500 61.500 61.537 -0.037 RESID 105 (T): CB 71.100 71.100 70.152 0.948 RESID 106 (E): N 126.900 126.900 127.338 -0.438 RESID 106 (E): HA 5.360 5.360 4.663 0.697 RESID 106 (E): C 173.400 173.400 175.379 -1.979 RESID 106 (E): CA 54.400 54.400 54.406 -0.005 RESID 106 (E): CB 32.000 32.000 32.139 -0.139 RESID 107 (S): N 120.800 120.800 121.677 -0.877 RESID 107 (S): HA 5.470 5.470 4.851 0.619 RESID 107 (S): C 171.600 171.600 172.844 -1.244 RESID 107 (S): CA 56.000 56.000 57.916 -1.916 RESID 107 (S): CB 66.700 66.700 64.353 2.348 RESID 108 (W): N 124.600 124.600 128.812 -4.212 RESID 108 (W): HA 4.680 4.680 5.233 -0.553 RESID 108 (W): C 175.000 175.000 174.603 0.397 RESID 108 (W): CA 55.900 55.900 55.616 0.284 RESID 108 (W): CB 33.600 33.600 32.569 1.031 RESID 109 (E): N 127.200 127.200 124.577 2.623 RESID 109 (E): HA 4.500 4.500 4.535 -0.035 RESID 109 (E): C 172.300 172.300 173.743 -1.443 RESID 109 (E): CA 54.100 54.100 54.398 -0.298 RESID 109 (E): CB 32.900 32.900 34.347 -1.447 RESID 110 (F): N 129.400 129.400 124.770 4.630 RESID 110 (F): HA 4.690 4.690 4.986 -0.296 RESID 110 (F): C 177.100 177.100 174.184 2.916 RESID 110 (F): CA 54.000 54.000 55.586 -1.586 RESID 110 (F): CB 38.500 38.500 41.752 -3.252 RESID 111 (T): N 117.800 117.800 120.033 -2.233 RESID 111 (T): HA 4.510 4.510 4.502 0.008 RESID 111 (T): CA 61.800 61.800 60.011 1.789 RESID 111 (T): CB 66.100 66.100 68.743 -2.643 RESID 113 (K): HA 3.990 3.990 3.967 0.023 RESID 113 (K): C 179.200 179.200 178.531 0.669 RESID 114 (G): N 110.100 110.100 105.975 4.125 RESID 114 (G): CA 47.100 47.100 46.999 0.101 RESID 115 (Q): N 121.100 121.100 120.219 0.881 RESID 115 (Q): HA 4.010 4.010 4.583 -0.573 RESID 115 (Q): C 178.000 178.000 178.233 -0.233 RESID 115 (Q): CA 59.900 59.900 58.570 1.330 RESID 115 (Q): CB 29.400 29.400 28.422 0.978 RESID 116 (R): HA 4.140 4.140 4.192 -0.052 RESID 116 (R): C 177.900 177.900 178.022 -0.122 RESID 116 (R): CA 59.500 59.500 59.313 0.187 RESID 116 (R): CB 30.000 30.000 30.104 -0.103 RESID 117 (F): N 120.800 120.800 120.419 0.381 RESID 117 (F): HA 4.470 4.470 4.166 0.304 RESID 117 (F): C 178.100 178.100 177.185 0.915 RESID 117 (F): CA 61.200 61.200 61.362 -0.162 RESID 117 (F): CB 39.000 39.000 38.881 0.119 RESID 118 (F): N 119.600 119.600 116.044 3.556 RESID 118 (F): HA 4.230 4.230 4.309 -0.079 RESID 118 (F): C 178.500 178.500 178.033 0.467 RESID 118 (F): CA 62.300 62.300 61.741 0.559 RESID 118 (F): CB 39.200 39.200 38.533 0.667 RESID 119 (H): N 120.900 120.900 119.441 1.459 RESID 119 (H): HA 4.620 4.620 4.486 0.134 RESID 119 (H): C 178.500 178.500 177.125 1.375 RESID 119 (H): CA 59.900 59.900 59.036 0.864 RESID 119 (H): CB 29.700 29.700 30.113 -0.413 RESID 120 (D): N 120.400 120.400 119.409 0.991 RESID 120 (D): HA 4.330 4.330 4.451 -0.121 RESID 120 (D): C 177.500 177.500 177.935 -0.435 RESID 120 (D): CA 57.200 57.200 56.569 0.631 RESID 120 (D): CB 40.500 40.500 41.112 -0.612 RESID 121 (K): N 118.100 118.100 118.949 -0.849 RESID 121 (K): HA 3.810 3.810 4.087 -0.277 RESID 121 (K): C 178.200 178.200 178.142 0.058 RESID 121 (K): CA 58.100 58.100 57.589 0.511 RESID 121 (K): CB 33.200 33.200 32.742 0.458 RESID 122 (F): N 112.800 112.800 119.924 -7.124 RESID 122 (F): HA 4.680 4.680 4.713 -0.033 RESID 122 (F): C 177.600 177.600 175.688 1.912 RESID 122 (F): CA 58.100 58.100 56.554 1.546 RESID 122 (F): CB 40.000 40.000 37.306 2.694 RESID 123 (G): N 112.200 112.200 109.258 2.942 RESID 123 (G): CA 47.300 47.300 46.673 0.627 RESID 124 (D): HA 4.580 4.580 4.521 0.059 RESID 124 (D): C 177.700 177.700 177.561 0.139 RESID 124 (D): CA 56.800 56.800 56.256 0.544 RESID 124 (D): CB 40.100 40.100 40.951 -0.851 RESID 125 (K): N 118.400 118.400 118.297 0.103 RESID 125 (K): HA 4.670 4.670 4.304 0.366 RESID 125 (K): C 177.100 177.100 177.285 -0.185 RESID 125 (K): CA 56.000 56.000 57.134 -1.134 RESID 125 (K): CB 32.300 32.300 32.029 0.271 RESID 126 (S): N 116.600 116.600 116.518 0.082 RESID 126 (S): HA 3.830 3.830 4.358 -0.528 RESID 126 (S): C 175.700 175.700 175.900 -0.200 RESID 126 (S): CA 62.700 62.700 61.221 1.479 RESID 126 (S): CB 63.000 63.000 62.804 0.196 RESID 127 (I): N 122.300 122.300 120.821 1.479 RESID 127 (I): HA 3.810 3.810 3.815 -0.005 RESID 127 (I): C 178.500 178.500 177.674 0.826 RESID 127 (I): CA 65.000 65.000 64.647 0.353 RESID 127 (I): CB 36.800 36.800 37.810 -1.010 RESID 128 (E): N 120.500 120.500 118.984 1.516 RESID 128 (E): HA 4.100 4.100 3.948 0.152 RESID 128 (E): C 179.400 179.400 178.861 0.539 RESID 128 (E): CA 59.300 59.300 59.201 0.099 RESID 128 (E): CB 29.700 29.700 29.171 0.529 RESID 129 (E): N 118.800 118.800 120.657 -1.857 RESID 129 (E): HA 3.910 3.910 3.957 -0.047 RESID 129 (E): C 179.900 179.900 178.844 1.056 RESID 129 (E): CA 59.000 59.000 58.928 0.072 RESID 129 (E): CB 29.200 29.200 29.149 0.051 RESID 130 (I): N 122.700 122.700 117.177 5.523 RESID 130 (I): HA 3.480 3.480 3.760 -0.280 RESID 130 (I): C 177.600 177.600 177.898 -0.298 RESID 130 (I): CA 66.400 66.400 64.646 1.754 RESID 130 (I): CB 38.300 38.300 37.560 0.740 RESID 131 (E): N 120.100 120.100 120.628 -0.528 RESID 131 (E): HA 4.390 4.390 3.963 0.427 RESID 131 (E): C 178.800 178.800 178.526 0.274 RESID 131 (E): CA 58.600 58.600 59.297 -0.697 RESID 131 (E): CB 28.900 28.900 29.444 -0.544 RESID 132 (K): N 118.300 118.300 120.084 -1.784 RESID 132 (K): HA 3.960 3.960 3.942 0.018 RESID 132 (K): C 180.400 180.400 179.359 1.041 RESID 132 (K): CA 60.300 60.300 58.843 1.457 RESID 132 (K): CB 32.700 32.700 32.028 0.673 RESID 133 (R): N 118.400 118.400 118.098 0.302 RESID 133 (R): HA 4.060 4.060 3.981 0.079 RESID 133 (R): C 178.600 178.600 178.781 -0.181 RESID 133 (R): CA 58.000 58.000 58.401 -0.401 RESID 133 (R): CB 29.400 29.400 29.778 -0.378 RESID 134 (R): N 122.500 122.500 119.720 2.780 RESID 134 (R): HA 3.610 3.610 4.186 -0.576 RESID 134 (R): C 177.600 177.600 178.503 -0.903 RESID 134 (R): CA 59.400 59.400 59.106 0.294 RESID 134 (R): CB 31.000 31.000 29.665 1.335 RESID 135 (L): N 118.200 118.200 120.345 -2.145 RESID 135 (L): HA 3.810 3.810 3.978 -0.168 RESID 135 (L): C 179.700 179.700 178.988 0.712 RESID 135 (L): CA 57.700 57.700 57.313 0.387 RESID 135 (L): CB 41.400 41.400 41.587 -0.187 RESID 136 (A): N 120.400 120.400 119.924 0.476 RESID 136 (A): HA 4.030 4.030 3.774 0.256 RESID 136 (A): C 180.500 180.500 178.338 2.162 RESID 136 (A): CA 54.700 54.700 54.374 0.326 RESID 136 (A): CB 18.100 18.100 18.028 0.072 RESID 137 (A): N 123.200 123.200 120.178 3.022 RESID 137 (A): HA 3.900 3.900 3.613 0.287 RESID 137 (A): C 178.700 178.700 179.045 -0.345 RESID 137 (A): CA 55.300 55.300 54.093 1.208 RESID 137 (A): CB 15.800 15.800 18.181 -2.381 RESID 138 (I): N 115.400 115.400 117.575 -2.175 RESID 138 (I): HA 2.830 2.830 2.036 0.794 RESID 138 (I): C 177.800 177.800 177.216 0.584 RESID 138 (I): CA 64.200 64.200 63.792 0.408 RESID 138 (I): CB 37.400 37.400 37.512 -0.112 RESID 139 (T): N 109.500 109.500 115.077 -5.577 RESID 139 (T): HA 4.150 4.150 4.239 -0.089 RESID 139 (T): C 177.300 177.300 176.478 0.822 RESID 139 (T): CA 64.000 64.000 66.377 -2.377 RESID 139 (T): CB 69.600 69.600 68.693 0.907 RESID 140 (G): N 110.800 110.800 110.104 0.696 RESID 140 (G): C 176.700 176.700 175.844 0.856 RESID 140 (G): CA 46.800 46.800 46.809 -0.010 RESID 141 (I): N 122.700 122.700 122.468 0.232 RESID 141 (I): HA 4.160 4.160 3.992 0.168 RESID 141 (I): CA 68.300 68.300 66.706 1.594 RESID 141 (I): CB 36.300 36.300 35.815 0.485 RESID 142 (P): HA 4.350 4.350 4.491 -0.141 RESID 142 (P): C 179.300 179.300 179.362 -0.062 RESID 142 (P): CA 66.700 66.700 66.080 0.620 RESID 142 (P): CB 31.200 31.200 31.332 -0.132 RESID 143 (E): N 113.900 113.900 117.665 -3.765 RESID 143 (E): HA 4.170 4.170 3.992 0.178 RESID 143 (E): C 179.600 179.600 179.278 0.322 RESID 143 (E): CA 59.300 59.300 59.588 -0.288 RESID 143 (E): CB 30.000 30.000 29.242 0.758 RESID 144 (T): N 119.900 119.900 117.412 2.488 RESID 144 (T): HA 4.290 4.290 4.104 0.186 RESID 144 (T): C 175.800 175.800 176.513 -0.713 RESID 144 (T): CA 67.000 67.000 66.854 0.146 RESID 144 (T): CB 69.500 69.500 68.557 0.943 RESID 145 (L): N 120.300 120.300 121.395 -1.095 RESID 145 (L): HA 3.910 3.910 4.078 -0.168 RESID 145 (L): C 178.700 178.700 178.512 0.188 RESID 145 (L): CA 58.600 58.600 57.971 0.629 RESID 145 (L): CB 40.500 40.500 40.654 -0.154 RESID 146 (V): N 117.600 117.600 118.498 -0.898 RESID 146 (V): HA 3.680 3.680 3.798 -0.118 RESID 146 (V): C 177.700 177.700 178.494 -0.794 RESID 146 (V): CA 66.100 66.100 65.677 0.423 RESID 146 (V): CB 32.000 32.000 30.369 1.631 RESID 147 (A): N 123.600 123.600 123.623 -0.023 RESID 147 (A): HA 4.230 4.230 4.054 0.176 RESID 147 (A): C 180.400 180.400 179.859 0.541 RESID 147 (A): CA 55.600 55.600 55.420 0.180 RESID 147 (A): CB 18.800 18.800 18.215 0.585 RESID 148 (I): N 119.600 119.600 119.184 0.416 RESID 148 (I): HA 3.310 3.310 3.608 -0.298 RESID 148 (I): C 177.100 177.100 178.068 -0.968 RESID 148 (I): CA 66.300 66.300 65.319 0.981 RESID 148 (I): CB 38.200 38.200 37.673 0.527 RESID 149 (Q): N 119.200 119.200 119.334 -0.134 RESID 149 (Q): HA 3.670 3.670 3.903 -0.233 RESID 149 (Q): C 178.000 178.000 178.066 -0.066 RESID 149 (Q): CA 60.100 60.100 59.436 0.664 RESID 149 (Q): CB 29.600 29.600 28.628 0.972 RESID 150 (R): N 120.500 120.500 119.509 0.991 RESID 150 (R): HA 4.050 4.050 4.050 0.000 RESID 150 (R): C 179.000 179.000 178.711 0.289 RESID 150 (R): CA 59.300 59.300 59.585 -0.285 RESID 150 (R): CB 30.000 30.000 30.165 -0.165 RESID 151 (I): N 119.100 119.100 120.440 -1.340 RESID 151 (I): HA 3.650 3.650 3.736 -0.086 RESID 151 (I): C 178.500 178.500 177.795 0.705 RESID 151 (I): CA 65.300 65.300 64.550 0.750 RESID 151 (I): CB 39.000 39.000 37.976 1.024 RESID 152 (L): N 117.100 117.100 119.527 -2.427 RESID 152 (L): HA 4.080 4.080 3.823 0.257 RESID 152 (L): C 178.700 178.700 179.021 -0.321 RESID 152 (L): CA 57.000 57.000 58.068 -1.068 RESID 152 (L): CB 42.900 42.900 41.669 1.231 RESID 153 (E): N 117.800 117.800 118.849 -1.049 RESID 153 (E): HA 4.170 4.170 4.015 0.155 RESID 153 (E): C 178.300 178.300 179.467 -1.167 RESID 153 (E): CA 58.700 58.700 59.303 -0.603 RESID 153 (E): CB 29.300 29.300 29.697 -0.397 RESID 154 (V): N 119.500 119.500 118.435 1.065 RESID 154 (V): HA 4.000 4.000 3.972 0.028 RESID 154 (V): C 177.500 177.500 178.310 -0.810 RESID 154 (V): CA 64.700 64.700 65.824 -1.124 RESID 154 (V): CB 32.200 32.200 31.433 0.767 RESID 155 (E): N 121.300 121.300 118.997 2.303 RESID 155 (E): HA 4.180 4.180 4.085 0.095 RESID 155 (E): C 177.600 177.600 178.192 -0.592 RESID 155 (E): CA 58.000 58.000 58.036 -0.036 RESID 155 (E): CB 29.700 29.700 29.279 0.421 RESID 156 (L): N 120.800 120.800 118.973 1.827 RESID 156 (L): HA 4.230 4.230 4.077 0.153 RESID 156 (L): C 178.000 178.000 179.470 -1.470 RESID 156 (L): CA 56.200 56.200 57.394 -1.194 RESID 156 (L): CB 42.300 42.300 42.294 0.006 RESID 157 (E): N 119.700 119.700 117.181 2.519 RESID 157 (E): HA 4.130 4.130 4.186 -0.056 RESID 157 (E): C 177.000 177.000 176.883 0.117 RESID 157 (E): CA 57.400 57.400 57.406 -0.006 RESID 157 (E): CB 29.800 29.800 29.629 0.171 RESID 158 (H): N 117.700 117.700 118.375 -0.675 RESID 158 (H): HA 4.630 4.630 4.436 0.194 RESID 158 (H): C 173.900 173.900 175.362 -1.462 RESID 158 (H): CA 56.000 56.000 56.437 -0.437 RESID 158 (H): CB 30.000 30.000 29.590 0.410 RESID 159 (H): N 125.200 125.200 112.884 12.316 RESID 159 (H): HA 4.440 4.440 3.983 0.457 RESID 159 (H): CA 57.300 57.300 56.329 0.971 RESID 159 (H): CB 28.800 28.800 27.091 1.709 N HA C CA CB H RESID 3 (K): ----- 0.520 0.777 -1.999 2.535 ----- RESID 4 (S): 6.491 -0.420 0.655 2.421 -1.811 ----- RESID 5 (L): 2.164 0.260 -0.107 -0.963 2.627 ----- RESID 6 (T): -7.319 0.657 1.118 -0.876 2.146 ----- RESID 7 (F): -7.515 -0.198 -1.139 2.025 0.387 ----- RESID 8 (E): -0.537 0.505 -1.843 0.357 0.671 ----- RESID 9 (D): -3.183 0.015 -0.453 -0.397 1.175 ----- RESID 10 (S): -2.737 0.324 -0.555 0.296 1.723 ----- RESID 11 (I): 1.440 0.091 -2.250 0.215 1.298 ----- RESID 12 (N): -1.474 0.233 -0.593 -0.164 0.716 ----- RESID 13 (I): -2.843 0.454 -0.350 -1.508 3.197 ----- RESID 14 (A): 5.669 0.280 -0.602 -0.248 -1.357 ----- RESID 15 (A): -1.883 0.027 ----- -0.142 1.066 ----- RESID 16 (P): ----- 0.050 1.961 -0.741 0.070 ----- RESID 17 (I): 3.485 0.166 -0.866 1.391 0.219 ----- RESID 18 (N): -0.134 0.221 1.365 -0.176 0.350 ----- RESID 19 (Q): -0.108 -0.098 0.283 -0.002 -0.158 ----- RESID 20 (V): 0.222 -0.243 -0.517 -0.380 -0.408 ----- RESID 21 (Y): -2.301 -0.552 0.866 1.505 0.249 ----- RESID 22 (A): -0.597 -0.256 -0.183 0.263 0.452 ----- RESID 23 (L): -1.803 0.054 -0.941 1.644 -0.138 ----- RESID 24 (V): 12.818 -0.440 -1.696 0.011 -1.235 ----- RESID 25 (S): -6.555 -1.862 ----- 0.855 -0.356 ----- RESID 26 (D): ----- 0.427 -0.237 -3.909 -3.232 ----- RESID 27 (I): 6.837 -0.697 2.603 0.884 -0.825 ----- RESID 28 (T): 0.871 0.151 0.592 0.908 -1.665 ----- RESID 29 (R): 1.424 0.279 ----- -2.190 1.724 ----- RESID 30 (T): ----- 1.289 -0.456 4.453 -1.444 ----- RESID 31 (G): -6.049 ----- 1.483 1.708 ----- ----- RESID 32 (E): 0.763 -0.045 0.458 2.043 1.333 ----- RESID 33 (W): -8.613 0.679 -0.365 -3.239 1.632 ----- RESID 34 (S): 5.909 0.182 ----- -2.315 -0.906 ----- RESID 35 (P): ----- -0.167 0.143 1.607 2.217 ----- RESID 36 (V): -1.064 -0.030 -2.091 0.756 1.038 ----- RESID 37 (C): 0.414 -0.009 -2.140 -1.324 -1.184 ----- RESID 38 (E): 0.076 0.098 -0.144 -0.803 1.611 ----- RESID 39 (K): -0.051 0.159 -0.011 -0.152 1.376 ----- RESID 40 (C): 4.385 0.126 -0.141 1.379 0.652 ----- RESID 41 (W): -2.513 0.129 -1.157 0.429 1.644 ----- RESID 42 (W): -1.685 -0.007 1.178 -0.403 0.907 ----- RESID 43 (D): 5.580 0.540 -1.666 -0.807 -0.139 ----- RESID 44 (E): -0.404 0.111 -0.834 -0.935 1.104 ----- RESID 45 (D): -0.404 -0.075 -1.054 -0.146 -0.997 ----- RESID 46 (E): 2.461 -0.073 -0.621 0.882 -0.864 ----- RESID 47 (G): -3.413 ----- ----- -0.832 ----- ----- RESID 48 (P): ----- -0.021 -2.666 -0.011 -1.670 ----- RESID 49 (V): 4.779 -0.094 -0.011 0.612 0.641 ----- RESID 50 (V): -1.038 -0.686 0.717 2.070 1.176 ----- RESID 51 (G): -0.023 ----- 0.591 -0.518 ----- ----- RESID 52 (A): -2.739 -0.046 1.514 0.381 3.011 ----- RESID 53 (H): -2.681 1.125 1.154 1.236 0.941 ----- RESID 54 (F): -7.322 0.353 -3.382 -1.894 1.800 ----- RESID 55 (T): -0.493 -0.346 -1.680 -0.939 -0.703 ----- RESID 56 (G): -1.797 ----- -0.664 -0.183 ----- ----- RESID 57 (R): -1.892 -0.435 -1.792 1.223 -1.021 ----- RESID 58 (N): 2.998 0.340 -0.172 -1.713 -1.667 ----- RESID 59 (V): -4.670 0.127 0.537 2.196 1.903 ----- RESID 60 (T): -6.586 0.240 ----- -0.043 -0.374 ----- RESID 61 (P): ----- -0.005 0.899 0.438 -0.082 ----- RESID 62 (E): -3.252 0.031 0.161 1.372 0.899 ----- RESID 63 (R): -2.174 -0.018 -0.333 1.571 0.653 ----- RESID 64 (T): 7.302 0.344 0.514 0.872 0.337 ----- RESID 65 (W): 0.513 0.356 -0.873 -0.335 -0.444 ----- RESID 66 (E): -1.346 0.336 2.393 -0.120 -0.418 ----- RESID 67 (T): 1.752 0.066 -1.000 -1.784 -0.098 ----- RESID 68 (R): -1.117 -0.260 0.053 0.199 1.857 ----- RESID 69 (S): -0.407 0.437 -1.044 0.311 3.131 ----- RESID 70 (E): -5.437 0.514 -0.004 -1.163 2.852 ----- RESID 71 (V): -1.564 0.077 0.872 0.889 2.354 ----- RESID 72 (I): -0.366 0.467 -0.159 0.050 0.898 ----- RESID 73 (V): 0.230 -0.162 -1.324 1.061 -0.421 ----- RESID 74 (A): 0.002 0.316 -0.904 1.053 -2.354 ----- RESID 75 (E): 1.779 0.161 ----- -0.361 0.078 ----- RESID 76 (P): ----- -1.544 ----- -0.196 0.984 ----- RESID 77 (N): ----- -0.367 -1.553 0.587 -0.626 ----- RESID 78 (R): 0.692 -0.017 1.114 1.718 0.757 ----- RESID 79 (C): -0.182 0.492 -0.676 -0.192 -0.961 ----- RESID 80 (F): 2.728 -0.001 -0.670 1.757 0.735 ----- RESID 81 (G): 0.189 ----- 0.292 1.334 ----- ----- RESID 82 (W): 4.255 0.094 -2.292 2.937 2.020 ----- RESID 83 (S): -1.990 0.425 0.522 -2.683 1.673 ----- RESID 84 (V): -1.504 0.376 -0.077 -1.440 2.297 ----- RESID 85 (T): -4.916 -0.130 -0.508 -1.793 -0.770 ----- RESID 86 (D): -0.824 -0.060 0.969 -2.418 0.180 ----- RESID 87 (G): -3.957 ----- 1.717 0.481 ----- ----- RESID 88 (N): 2.489 -0.418 -0.398 0.579 -1.473 ----- RESID 89 (V): -2.351 0.048 -0.577 -1.164 3.923 ----- RESID 90 (K): -0.201 0.081 -0.710 -0.367 0.362 ----- RESID 91 (W): -0.175 0.179 0.072 -1.029 -0.760 ----- RESID 92 (I): -3.794 0.213 2.425 1.760 2.961 ----- RESID 93 (Y): -0.468 0.796 -0.537 0.471 2.099 ----- RESID 94 (S): -1.150 0.417 -1.310 -1.308 1.177 ----- RESID 95 (M): 0.158 0.581 -0.176 -0.533 1.036 ----- RESID 96 (E): -4.399 0.068 ----- 0.007 2.065 ----- RESID 97 (P): ----- 0.364 0.398 0.538 1.939 ----- RESID 98 (L): -1.225 0.131 -1.776 0.028 1.565 ----- RESID 99 (E): 4.467 -0.316 -0.631 1.069 -1.657 ----- RESID 100 (E): -0.431 0.107 -0.807 -0.377 -0.508 ----- RESID 101 (G): 3.852 ----- 1.279 -0.184 ----- ----- RESID 102 (T): 3.399 -0.289 -0.935 1.458 1.381 ----- RESID 103 (V): -2.110 0.355 -0.072 -0.538 1.762 ----- RESID 104 (L): 2.234 0.139 -1.882 -0.613 3.303 ----- RESID 105 (T): -0.359 0.225 0.270 -0.037 0.948 ----- RESID 106 (E): -0.438 0.697 -1.979 -0.005 -0.139 ----- RESID 107 (S): -0.877 0.619 -1.244 -1.916 2.348 ----- RESID 108 (W): -4.212 -0.553 0.397 0.284 1.031 ----- RESID 109 (E): 2.623 -0.035 -1.443 -0.298 -1.447 ----- RESID 110 (F): 4.630 -0.296 2.916 -1.586 -3.252 ----- RESID 111 (T): -2.233 0.008 ----- 1.789 -2.643 ----- RESID 113 (K): ----- 0.023 0.669 ----- ----- ----- RESID 114 (G): 4.125 ----- ----- 0.101 ----- ----- RESID 115 (Q): 0.881 -0.573 -0.233 1.330 0.978 ----- RESID 116 (R): ----- -0.052 -0.122 0.187 -0.103 ----- RESID 117 (F): 0.381 0.304 0.915 -0.162 0.119 ----- RESID 118 (F): 3.556 -0.079 0.467 0.559 0.667 ----- RESID 119 (H): 1.459 0.134 1.375 0.864 -0.413 ----- RESID 120 (D): 0.991 -0.121 -0.435 0.631 -0.612 ----- RESID 121 (K): -0.849 -0.277 0.058 0.511 0.458 ----- RESID 122 (F): -7.124 -0.033 1.912 1.546 2.694 ----- RESID 123 (G): 2.942 ----- ----- 0.627 ----- ----- RESID 124 (D): ----- 0.059 0.139 0.544 -0.851 ----- RESID 125 (K): 0.103 0.366 -0.185 -1.134 0.271 ----- RESID 126 (S): 0.082 -0.528 -0.200 1.479 0.196 ----- RESID 127 (I): 1.479 -0.005 0.826 0.353 -1.010 ----- RESID 128 (E): 1.516 0.152 0.539 0.099 0.529 ----- RESID 129 (E): -1.857 -0.047 1.056 0.072 0.051 ----- RESID 130 (I): 5.523 -0.280 -0.298 1.754 0.740 ----- RESID 131 (E): -0.528 0.427 0.274 -0.697 -0.544 ----- RESID 132 (K): -1.784 0.018 1.041 1.457 0.673 ----- RESID 133 (R): 0.302 0.079 -0.181 -0.401 -0.378 ----- RESID 134 (R): 2.780 -0.576 -0.903 0.294 1.335 ----- RESID 135 (L): -2.145 -0.168 0.712 0.387 -0.187 ----- RESID 136 (A): 0.476 0.256 2.162 0.326 0.072 ----- RESID 137 (A): 3.022 0.287 -0.345 1.208 -2.381 ----- RESID 138 (I): -2.175 0.794 0.584 0.408 -0.112 ----- RESID 139 (T): -5.577 -0.089 0.822 -2.377 0.907 ----- RESID 140 (G): 0.696 ----- 0.856 -0.010 ----- ----- RESID 141 (I): 0.232 0.168 ----- 1.594 0.485 ----- RESID 142 (P): ----- -0.141 -0.062 0.620 -0.132 ----- RESID 143 (E): -3.765 0.178 0.322 -0.288 0.758 ----- RESID 144 (T): 2.488 0.186 -0.713 0.146 0.943 ----- RESID 145 (L): -1.095 -0.168 0.188 0.629 -0.154 ----- RESID 146 (V): -0.898 -0.118 -0.794 0.423 1.631 ----- RESID 147 (A): -0.023 0.176 0.541 0.180 0.585 ----- RESID 148 (I): 0.416 -0.298 -0.968 0.981 0.527 ----- RESID 149 (Q): -0.134 -0.233 -0.066 0.664 0.972 ----- RESID 150 (R): 0.991 0.000 0.289 -0.285 -0.165 ----- RESID 151 (I): -1.340 -0.086 0.705 0.750 1.024 ----- RESID 152 (L): -2.427 0.257 -0.321 -1.068 1.231 ----- RESID 153 (E): -1.049 0.155 -1.167 -0.603 -0.397 ----- RESID 154 (V): 1.065 0.028 -0.810 -1.124 0.767 ----- RESID 155 (E): 2.303 0.095 -0.592 -0.036 0.421 ----- RESID 156 (L): 1.827 0.153 -1.470 -1.194 0.006 ----- RESID 157 (E): 2.519 -0.056 0.117 -0.006 0.171 ----- RESID 158 (H): -0.675 0.194 -1.462 -0.437 0.410 ----- RESID 159 (H): 12.316 0.457 ----- 0.971 1.709 ----- DATA CS_STAT_INFO N RMS: 3.392 ppm Count: 142 Average Difference: 0.090 +/- 3.403 ppm DATA CS_STAT_INFO HA RMS: 0.410 ppm Count: 157 Average Difference: -0.067 +/- 0.406 ppm DATA CS_STAT_INFO C RMS: 1.103 ppm Count: 142 Average Difference: 0.132 +/- 1.099 ppm DATA CS_STAT_INFO CA RMS: 1.213 ppm Count: 156 Average Difference: -0.106 +/- 1.213 ppm DATA CS_STAT_INFO CB RMS: 1.406 ppm Count: 146 Average Difference: -0.462 +/- 1.333 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.400 4.400 4.528 -0.128 RESID 2 (P): CA 62.400 62.400 62.795 -0.395 RESID 2 (P): CB 32.800 32.800 32.154 0.646 RESID 3 (K): HA 4.480 4.480 4.326 0.154 RESID 3 (K): C 176.600 176.600 175.973 0.627 RESID 3 (K): CA 55.900 55.900 56.732 -0.832 RESID 3 (K): CB 34.200 34.200 32.989 1.210 RESID 4 (S): N 117.800 117.800 118.884 -1.084 RESID 4 (S): HA 4.220 4.220 4.597 -0.377 RESID 4 (S): C 174.100 174.100 174.709 -0.609 RESID 4 (S): CA 59.700 59.700 57.345 2.355 RESID 4 (S): CB 63.700 63.700 64.042 -0.342 RESID 5 (L): N 124.700 124.700 123.684 1.016 RESID 5 (L): HA 4.800 4.800 4.601 0.199 RESID 5 (L): C 175.500 175.500 175.788 -0.288 RESID 5 (L): CA 54.000 54.000 54.239 -0.239 RESID 5 (L): CB 43.200 43.200 40.827 2.373 RESID 6 (T): N 111.200 111.200 114.084 -2.884 RESID 6 (T): HA 5.620 5.620 4.195 1.425 RESID 6 (T): C 174.500 174.500 172.568 1.932 RESID 6 (T): CA 59.700 59.700 61.158 -1.458 RESID 6 (T): CB 73.000 73.000 70.483 2.517 RESID 7 (F): N 120.700 120.700 126.299 -5.599 RESID 7 (F): HA 4.750 4.750 4.944 -0.194 RESID 7 (F): C 172.100 172.100 172.855 -0.755 RESID 7 (F): CA 59.300 59.300 56.427 2.873 RESID 7 (F): CB 43.500 43.500 43.459 0.041 RESID 8 (E): N 122.100 122.100 122.859 -0.759 RESID 8 (E): HA 5.380 5.380 4.879 0.501 RESID 8 (E): C 172.500 172.500 174.099 -1.599 RESID 8 (E): CA 54.500 54.500 54.245 0.255 RESID 8 (E): CB 33.500 33.500 33.452 0.048 RESID 9 (D): N 117.400 117.400 121.372 -3.972 RESID 9 (D): HA 4.820 4.820 4.776 0.044 RESID 9 (D): C 173.500 173.500 173.659 -0.159 RESID 9 (D): CA 53.100 53.100 52.674 0.426 RESID 9 (D): CB 45.100 45.100 44.585 0.515 RESID 10 (S): N 113.600 113.600 116.520 -2.920 RESID 10 (S): HA 5.990 5.990 5.424 0.566 RESID 10 (S): C 172.600 172.600 173.083 -0.483 RESID 10 (S): CA 57.300 57.300 57.190 0.110 RESID 10 (S): CB 68.100 68.100 66.146 1.954 RESID 11 (I): N 122.700 122.700 123.616 -0.916 RESID 11 (I): HA 4.520 4.520 4.385 0.135 RESID 11 (I): C 171.300 171.300 173.493 -2.193 RESID 11 (I): CA 61.000 61.000 60.213 0.787 RESID 11 (I): CB 43.400 43.400 42.140 1.260 RESID 12 (N): N 124.600 124.600 126.842 -2.242 RESID 12 (N): HA 5.280 5.280 4.840 0.440 RESID 12 (N): C 174.700 174.700 175.109 -0.409 RESID 12 (N): CA 52.300 52.300 52.944 -0.644 RESID 12 (N): CB 38.600 38.600 37.903 0.697 RESID 13 (I): N 122.900 122.900 125.106 -2.206 RESID 13 (I): HA 4.450 4.450 4.229 0.221 RESID 13 (I): C 175.300 175.300 176.720 -1.420 RESID 13 (I): CA 60.300 60.300 61.030 -0.730 RESID 13 (I): CB 41.600 41.600 39.065 2.535 RESID 14 (A): N 136.600 136.600 128.320 8.280 RESID 14 (A): HA 4.700 4.700 4.245 0.455 RESID 14 (A): C 175.100 175.100 176.614 -1.514 RESID 14 (A): CA 51.000 51.000 52.987 -1.987 RESID 14 (A): CB 16.300 16.300 18.761 -2.461 RESID 15 (A): N 122.100 122.100 121.176 0.924 RESID 15 (A): HA 4.760 4.760 4.693 0.067 RESID 15 (A): CA 50.000 50.000 48.997 1.003 RESID 15 (A): CB 21.100 21.100 19.728 1.372 RESID 16 (P): HA 4.610 4.610 4.361 0.249 RESID 16 (P): C 179.200 179.200 177.494 1.706 RESID 16 (P): CA 62.100 62.100 62.636 -0.536 RESID 16 (P): CB 33.100 33.100 32.788 0.311 RESID 17 (I): N 124.400 124.400 121.276 3.124 RESID 17 (I): HA 3.990 3.990 3.758 0.232 RESID 17 (I): C 175.800 175.800 176.969 -1.169 RESID 17 (I): CA 65.700 65.700 64.389 1.311 RESID 17 (I): CB 38.700 38.700 38.086 0.614 RESID 18 (N): N 117.200 117.200 117.958 -0.758 RESID 18 (N): HA 4.690 4.690 4.351 0.339 RESID 18 (N): C 178.700 178.700 177.403 1.297 RESID 18 (N): CA 55.800 55.800 56.702 -0.902 RESID 18 (N): CB 37.100 37.100 38.176 -1.076 RESID 19 (Q): N 120.300 120.300 119.145 1.155 RESID 19 (Q): HA 4.120 4.120 4.068 0.052 RESID 19 (Q): C 178.500 178.500 178.599 -0.099 RESID 19 (Q): CA 58.300 58.300 58.589 -0.289 RESID 19 (Q): CB 28.300 28.300 28.977 -0.676 RESID 20 (V): N 120.300 120.300 119.802 0.498 RESID 20 (V): HA 3.450 3.450 3.729 -0.279 RESID 20 (V): C 177.500 177.500 177.954 -0.454 RESID 20 (V): CA 66.200 66.200 66.365 -0.165 RESID 20 (V): CB 30.900 30.900 31.383 -0.483 RESID 21 (Y): N 118.800 118.800 121.481 -2.681 RESID 21 (Y): HA 3.580 3.580 4.151 -0.571 RESID 21 (Y): C 177.800 177.800 176.818 0.982 RESID 21 (Y): CA 62.900 62.900 61.063 1.837 RESID 21 (Y): CB 38.400 38.400 38.188 0.212 RESID 22 (A): N 120.400 120.400 120.389 0.011 RESID 22 (A): HA 3.760 3.760 3.940 -0.180 RESID 22 (A): C 178.000 178.000 178.128 -0.128 RESID 22 (A): CA 54.700 54.700 54.115 0.585 RESID 22 (A): CB 18.500 18.500 18.355 0.145 RESID 23 (L): N 116.400 116.400 118.663 -2.263 RESID 23 (L): HA 4.230 4.230 4.181 0.049 RESID 23 (L): C 177.200 177.200 178.092 -0.892 RESID 23 (L): CA 58.000 58.000 56.486 1.514 RESID 23 (L): CB 42.400 42.400 42.192 0.208 RESID 24 (V): N 128.600 128.600 114.779 13.821 RESID 24 (V): HA 3.360 3.360 3.715 -0.355 RESID 24 (V): C 175.200 175.200 176.826 -1.626 RESID 24 (V): CA 64.300 64.300 64.172 0.128 RESID 24 (V): CB 30.800 30.800 31.623 -0.823 RESID 25 (S): N 108.500 108.500 114.325 -5.825 RESID 25 (S): HA 2.520 2.520 4.239 -1.719 RESID 25 (S): CA 58.200 58.200 56.765 1.435 RESID 25 (S): CB 63.600 63.600 64.700 -1.100 RESID 26 (D): HA 4.910 4.910 3.766 1.144 RESID 26 (D): C 175.500 175.500 176.876 -1.376 RESID 26 (D): CA 51.200 51.200 55.952 -4.752 RESID 26 (D): CB 38.100 38.100 39.634 -1.534 RESID 27 (I): N 123.500 123.500 113.670 9.830 RESID 27 (I): HA 3.390 3.390 3.629 -0.239 RESID 27 (I): C 178.900 178.900 177.464 1.436 RESID 27 (I): CA 61.700 61.700 63.958 -2.258 RESID 27 (I): CB 36.600 36.600 36.990 -0.390 RESID 28 (T): N 112.500 112.500 108.899 3.601 RESID 28 (T): HA 4.350 4.350 3.891 0.459 RESID 28 (T): C 176.500 176.500 175.619 0.881 RESID 28 (T): CA 64.000 64.000 63.479 0.521 RESID 28 (T): CB 68.600 68.600 68.363 0.237 RESID 29 (R): N 121.100 121.100 120.906 0.194 RESID 29 (R): HA 4.280 4.280 3.941 0.339 RESID 29 (R): CA 56.200 56.200 57.425 -1.225 RESID 29 (R): CB 30.600 30.600 30.026 0.574 RESID 30 (T): HA 5.870 5.870 4.100 1.770 RESID 30 (T): C 174.000 174.000 174.360 -0.360 RESID 30 (T): CA 66.000 66.000 62.657 3.343 RESID 30 (T): CB 69.400 69.400 67.107 2.293 RESID 31 (G): N 106.200 106.200 113.579 -7.379 RESID 31 (G): C 175.200 175.200 173.512 1.688 RESID 31 (G): CA 46.200 46.200 44.974 1.226 RESID 32 (E): N 118.400 118.400 121.084 -2.684 RESID 32 (E): HA 3.970 3.970 4.045 -0.075 RESID 32 (E): C 177.500 177.500 178.518 -1.018 RESID 32 (E): CA 58.800 58.800 58.019 0.781 RESID 32 (E): CB 29.800 29.800 29.766 0.034 RESID 33 (W): N 113.200 113.200 118.625 -5.425 RESID 33 (W): HA 4.940 4.940 4.650 0.290 RESID 33 (W): C 175.300 175.300 175.506 -0.206 RESID 33 (W): CA 56.400 56.400 56.700 -0.300 RESID 33 (W): CB 30.600 30.600 29.467 1.133 RESID 34 (S): N 118.600 118.600 114.832 3.768 RESID 34 (S): HA 4.930 4.930 4.138 0.792 RESID 34 (S): CA 54.700 54.700 58.165 -3.465 RESID 34 (S): CB 63.000 63.000 62.448 0.552 RESID 35 (P): HA 4.460 4.460 4.587 -0.127 RESID 35 (P): C 177.100 177.100 177.532 -0.432 RESID 35 (P): CA 64.500 64.500 64.246 0.254 RESID 35 (P): CB 32.300 32.300 32.126 0.174 RESID 36 (V): N 113.900 113.900 117.382 -3.482 RESID 36 (V): HA 4.100 4.100 4.109 -0.009 RESID 36 (V): C 174.200 174.200 175.349 -1.149 RESID 36 (V): CA 62.900 62.900 62.428 0.472 RESID 36 (V): CB 32.500 32.500 31.908 0.592 RESID 37 (C): N 121.000 121.000 117.839 3.161 RESID 37 (C): HA 4.460 4.460 4.403 0.057 RESID 37 (C): C 173.600 173.600 175.165 -1.565 RESID 37 (C): CA 58.500 58.500 58.449 0.051 RESID 37 (C): CB 27.000 27.000 28.675 -1.675 RESID 38 (E): N 129.300 129.300 129.004 0.296 RESID 38 (E): HA 4.140 4.140 4.324 -0.184 RESID 38 (E): C 176.500 176.500 175.751 0.749 RESID 38 (E): CA 57.900 57.900 57.612 0.288 RESID 38 (E): CB 31.800 31.800 31.194 0.606 RESID 39 (K): N 117.100 117.100 117.357 -0.257 RESID 39 (K): HA 4.470 4.470 4.518 -0.048 RESID 39 (K): C 173.600 173.600 173.782 -0.182 RESID 39 (K): CA 55.800 55.800 56.447 -0.646 RESID 39 (K): CB 36.500 36.500 35.561 0.939 RESID 40 (C): N 125.100 125.100 122.311 2.789 RESID 40 (C): HA 5.410 5.410 5.257 0.153 RESID 40 (C): C 173.000 173.000 174.335 -1.335 RESID 40 (C): CA 57.100 57.100 57.099 0.001 RESID 40 (C): CB 30.100 30.100 29.166 0.934 RESID 41 (W): N 124.300 124.300 127.767 -3.467 RESID 41 (W): HA 4.830 4.830 4.851 -0.021 RESID 41 (W): C 174.100 174.100 174.278 -0.178 RESID 41 (W): CA 56.300 56.300 56.128 0.172 RESID 41 (W): CB 32.400 32.400 32.763 -0.363 RESID 42 (W): N 123.700 123.700 126.594 -2.894 RESID 42 (W): HA 4.830 4.830 4.884 -0.054 RESID 42 (W): C 178.200 178.200 176.212 1.988 RESID 42 (W): CA 57.000 57.000 55.107 1.893 RESID 42 (W): CB 31.600 31.600 32.075 -0.475 RESID 43 (D): N 124.400 124.400 123.990 0.410 RESID 43 (D): HA 4.680 4.680 4.597 0.083 RESID 43 (D): C 176.300 176.300 177.109 -0.809 RESID 43 (D): CA 56.300 56.300 57.143 -0.843 RESID 43 (D): CB 40.300 40.300 41.139 -0.839 RESID 44 (E): N 119.400 119.400 120.355 -0.955 RESID 44 (E): HA 4.270 4.270 3.729 0.541 RESID 44 (E): C 176.500 176.500 177.859 -1.359 RESID 44 (E): CA 57.600 57.600 58.452 -0.852 RESID 44 (E): CB 30.200 30.200 28.174 2.026 RESID 45 (D): N 118.300 118.300 117.685 0.615 RESID 45 (D): HA 4.480 4.480 4.341 0.139 RESID 45 (D): C 175.900 175.900 177.235 -1.335 RESID 45 (D): CA 56.000 56.000 56.189 -0.189 RESID 45 (D): CB 40.200 40.200 40.548 -0.348 RESID 46 (E): N 118.200 118.200 117.132 1.068 RESID 46 (E): HA 4.460 4.460 4.449 0.011 RESID 46 (E): C 175.200 175.200 176.706 -1.506 RESID 46 (E): CA 56.600 56.600 56.601 -0.001 RESID 46 (E): CB 30.800 30.800 31.027 -0.227 RESID 47 (G): N 106.400 106.400 108.869 -2.469 RESID 47 (G): CA 43.600 43.600 44.228 -0.628 RESID 48 (P): HA 4.590 4.590 4.523 0.067 RESID 48 (P): C 173.400 173.400 176.285 -2.885 RESID 48 (P): CA 63.100 63.100 63.208 -0.108 RESID 48 (P): CB 29.100 29.100 30.800 -1.700 RESID 49 (V): N 121.900 121.900 118.536 3.364 RESID 49 (V): HA 4.610 4.610 4.508 0.102 RESID 49 (V): C 175.100 175.100 175.034 0.066 RESID 49 (V): CA 59.300 59.300 59.112 0.188 RESID 49 (V): CB 35.500 35.500 35.389 0.112 RESID 50 (V): N 121.700 121.700 122.580 -0.880 RESID 50 (V): HA 3.300 3.300 4.094 -0.794 RESID 50 (V): C 177.400 177.400 176.975 0.425 RESID 50 (V): CA 66.200 66.200 63.837 2.363 RESID 50 (V): CB 31.300 31.300 30.285 1.015 RESID 51 (G): N 115.800 115.800 115.868 -0.068 RESID 51 (G): C 174.200 174.200 173.932 0.268 RESID 51 (G): CA 44.600 44.600 44.965 -0.365 RESID 52 (A): N 123.000 123.000 125.888 -2.888 RESID 52 (A): HA 4.550 4.550 4.592 -0.042 RESID 52 (A): C 177.300 177.300 175.759 1.541 RESID 52 (A): CA 52.800 52.800 52.443 0.357 RESID 52 (A): CB 23.100 23.100 20.642 2.458 RESID 53 (H): N 115.900 115.900 116.841 -0.941 RESID 53 (H): HA 6.020 6.020 5.446 0.574 RESID 53 (H): C 174.200 174.200 173.545 0.655 RESID 53 (H): CA 55.200 55.200 53.960 1.240 RESID 53 (H): CB 32.100 32.100 32.096 0.004 RESID 54 (F): N 115.800 115.800 119.809 -4.009 RESID 54 (F): HA 5.150 5.150 5.055 0.095 RESID 54 (F): C 172.600 172.600 173.879 -1.279 RESID 54 (F): CA 55.500 55.500 55.563 -0.063 RESID 54 (F): CB 41.700 41.700 40.235 1.465 RESID 55 (T): N 118.300 118.300 120.526 -2.226 RESID 55 (T): HA 4.770 4.770 5.029 -0.259 RESID 55 (T): C 171.800 171.800 174.220 -2.420 RESID 55 (T): CA 61.000 61.000 61.468 -0.468 RESID 55 (T): CB 70.200 70.200 70.001 0.199 RESID 56 (G): N 110.500 110.500 113.937 -3.437 RESID 56 (G): C 171.100 171.100 172.721 -1.621 RESID 56 (G): CA 44.300 44.300 43.989 0.311 RESID 57 (R): N 123.800 123.800 127.373 -3.573 RESID 57 (R): HA 4.660 4.660 4.350 0.310 RESID 57 (R): C 172.900 172.900 174.837 -1.937 RESID 57 (R): CA 55.300 55.300 54.383 0.917 RESID 57 (R): CB 32.500 32.500 29.935 2.565 RESID 58 (N): N 127.200 127.200 125.209 1.991 RESID 58 (N): HA 5.060 5.060 4.963 0.097 RESID 58 (N): C 173.100 173.100 173.419 -0.319 RESID 58 (N): CA 51.900 51.900 52.588 -0.688 RESID 58 (N): CB 38.800 38.800 41.191 -2.391 RESID 59 (V): N 121.400 121.400 125.957 -4.557 RESID 59 (V): HA 4.680 4.680 4.476 0.204 RESID 59 (V): C 175.100 175.100 173.882 1.218 RESID 59 (V): CA 62.400 62.400 60.388 2.012 RESID 59 (V): CB 35.800 35.800 34.188 1.612 RESID 60 (T): N 118.000 118.000 120.828 -2.828 RESID 60 (T): HA 5.000 5.000 4.982 0.018 RESID 60 (T): CA 58.900 58.900 58.488 0.412 RESID 60 (T): CB 70.200 70.200 69.788 0.411 RESID 61 (P): HA 4.280 4.280 4.264 0.016 RESID 61 (P): C 177.700 177.700 177.483 0.217 RESID 61 (P): CA 65.500 65.500 64.922 0.578 RESID 61 (P): CB 31.800 31.800 31.804 -0.004 RESID 62 (E): N 111.700 111.700 116.875 -5.175 RESID 62 (E): HA 4.280 4.280 4.266 0.014 RESID 62 (E): C 176.500 176.500 176.850 -0.350 RESID 62 (E): CA 57.600 57.600 56.421 1.179 RESID 62 (E): CB 31.000 31.000 30.340 0.660 RESID 63 (R): N 118.000 118.000 120.262 -2.262 RESID 63 (R): HA 4.690 4.690 4.739 -0.049 RESID 63 (R): C 174.000 174.000 174.599 -0.599 RESID 63 (R): CA 56.700 56.700 55.528 1.172 RESID 63 (R): CB 33.700 33.700 33.650 0.050 RESID 64 (T): N 120.700 120.700 121.300 -0.600 RESID 64 (T): HA 5.780 5.780 5.133 0.647 RESID 64 (T): C 174.000 174.000 173.727 0.273 RESID 64 (T): CA 61.600 61.600 61.662 -0.062 RESID 64 (T): CB 71.700 71.700 69.894 1.806 RESID 65 (W): N 128.000 128.000 129.150 -1.150 RESID 65 (W): HA 5.170 5.170 5.012 0.158 RESID 65 (W): C 172.800 172.800 173.542 -0.742 RESID 65 (W): CA 57.300 57.300 56.822 0.478 RESID 65 (W): CB 32.900 32.900 33.418 -0.518 RESID 66 (E): N 120.800 120.800 124.953 -4.153 RESID 66 (E): HA 5.590 5.590 4.836 0.754 RESID 66 (E): C 177.300 177.300 175.550 1.750 RESID 66 (E): CA 54.200 54.200 54.563 -0.363 RESID 66 (E): CB 32.700 32.700 31.171 1.529 RESID 67 (T): N 113.700 113.700 115.134 -1.434 RESID 67 (T): HA 4.750 4.750 4.700 0.050 RESID 67 (T): C 173.300 173.300 174.159 -0.859 RESID 67 (T): CA 59.500 59.500 61.224 -1.724 RESID 67 (T): CB 71.500 71.500 70.753 0.747 RESID 68 (R): N 125.300 125.300 129.188 -3.888 RESID 68 (R): HA 4.860 4.860 4.471 0.389 RESID 68 (R): C 175.700 175.700 175.009 0.691 RESID 68 (R): CA 55.000 55.000 55.209 -0.209 RESID 68 (R): CB 31.700 31.700 30.040 1.660 RESID 69 (S): N 122.000 122.000 123.887 -1.887 RESID 69 (S): HA 5.570 5.570 4.707 0.863 RESID 69 (S): C 172.200 172.200 172.232 -0.032 RESID 69 (S): CA 58.000 58.000 57.655 0.345 RESID 69 (S): CB 66.700 66.700 62.953 3.747 RESID 70 (E): N 121.900 121.900 128.525 -6.625 RESID 70 (E): HA 5.200 5.200 4.849 0.351 RESID 70 (E): C 176.000 176.000 176.280 -0.280 RESID 70 (E): CA 53.600 53.600 54.734 -1.134 RESID 70 (E): CB 34.700 34.700 31.814 2.886 RESID 71 (V): N 126.600 126.600 128.371 -1.771 RESID 71 (V): HA 4.250 4.250 4.127 0.123 RESID 71 (V): C 177.600 177.600 176.508 1.092 RESID 71 (V): CA 64.800 64.800 64.277 0.523 RESID 71 (V): CB 32.200 32.200 30.813 1.387 RESID 72 (I): N 123.200 123.200 124.693 -1.493 RESID 72 (I): HA 4.730 4.730 4.307 0.423 RESID 72 (I): C 175.200 175.200 175.504 -0.304 RESID 72 (I): CA 62.000 62.000 61.935 0.065 RESID 72 (I): CB 39.600 39.600 38.568 1.032 RESID 73 (V): N 121.700 121.700 121.642 0.058 RESID 73 (V): HA 4.200 4.200 4.342 -0.142 RESID 73 (V): C 172.000 172.000 173.737 -1.737 RESID 73 (V): CA 62.100 62.100 61.607 0.493 RESID 73 (V): CB 34.700 34.700 35.153 -0.453 RESID 74 (A): N 131.100 131.100 131.195 -0.095 RESID 74 (A): HA 5.320 5.320 4.890 0.430 RESID 74 (A): C 174.900 174.900 176.886 -1.986 RESID 74 (A): CA 52.700 52.700 52.283 0.417 RESID 74 (A): CB 18.300 18.300 19.603 -1.303 RESID 75 (E): N 126.100 126.100 123.154 2.946 RESID 75 (E): HA 4.970 4.970 4.729 0.241 RESID 75 (E): CA 52.100 52.100 53.229 -1.129 RESID 75 (E): CB 31.300 31.300 29.250 2.050 RESID 76 (P): HA 2.620 2.620 4.398 -1.778 RESID 76 (P): CA 63.900 63.900 62.075 1.825 RESID 76 (P): CB 31.900 31.900 30.373 1.527 RESID 77 (N): HA 3.760 3.760 4.500 -0.740 RESID 77 (N): C 172.700 172.700 174.223 -1.523 RESID 77 (N): CA 55.100 55.100 53.426 1.674 RESID 77 (N): CB 36.900 36.900 37.508 -0.608 RESID 78 (R): N 115.300 115.300 120.044 -4.744 RESID 78 (R): HA 4.900 4.900 4.539 0.361 RESID 78 (R): C 176.000 176.000 174.371 1.629 RESID 78 (R): CA 58.300 58.300 57.640 0.660 RESID 78 (R): CB 34.000 34.000 32.964 1.036 RESID 79 (C): N 117.700 117.700 118.044 -0.344 RESID 79 (C): HA 5.670 5.670 5.221 0.449 RESID 79 (C): C 172.200 172.200 173.138 -0.938 RESID 79 (C): CA 58.200 58.200 58.242 -0.042 RESID 79 (C): CB 29.500 29.500 27.833 1.667 RESID 80 (F): N 129.500 129.500 129.786 -0.286 RESID 80 (F): HA 5.520 5.520 4.916 0.604 RESID 80 (F): C 173.400 173.400 174.357 -0.957 RESID 80 (F): CA 57.900 57.900 56.679 1.221 RESID 80 (F): CB 43.800 43.800 40.354 3.446 RESID 81 (G): N 114.500 114.500 115.420 -0.920 RESID 81 (G): C 171.900 171.900 172.214 -0.314 RESID 81 (G): CA 46.600 46.600 44.345 2.255 RESID 82 (W): N 121.700 121.700 119.828 1.872 RESID 82 (W): HA 5.790 5.790 5.595 0.195 RESID 82 (W): C 171.500 171.500 173.521 -2.021 RESID 82 (W): CA 57.400 57.400 54.831 2.569 RESID 82 (W): CB 33.900 33.900 32.547 1.353 RESID 83 (S): N 113.600 113.600 114.857 -1.257 RESID 83 (S): HA 5.680 5.680 5.195 0.485 RESID 83 (S): C 174.500 174.500 174.651 -0.151 RESID 83 (S): CA 54.800 54.800 56.808 -2.008 RESID 83 (S): CB 66.700 66.700 65.306 1.394 RESID 84 (V): N 125.400 125.400 126.954 -1.554 RESID 84 (V): HA 4.850 4.850 4.618 0.232 RESID 84 (V): C 176.500 176.500 176.417 0.083 RESID 84 (V): CA 61.400 61.400 62.624 -1.224 RESID 84 (V): CB 34.600 34.600 31.994 2.606 RESID 85 (T): N 120.300 120.300 122.923 -2.623 RESID 85 (T): HA 3.720 3.720 3.973 -0.253 RESID 85 (T): C 173.500 173.500 174.476 -0.976 RESID 85 (T): CA 62.900 62.900 64.094 -1.194 RESID 85 (T): CB 66.600 66.600 67.793 -1.194 RESID 86 (D): N 119.000 119.000 123.915 -4.915 RESID 86 (D): HA 4.220 4.220 4.184 0.036 RESID 86 (D): C 177.100 177.100 175.337 1.763 RESID 86 (D): CA 54.700 54.700 56.745 -2.045 RESID 86 (D): CB 39.700 39.700 40.322 -0.622 RESID 87 (G): N 103.400 103.400 105.340 -1.940 RESID 87 (G): C 175.000 175.000 173.441 1.559 RESID 87 (G): CA 45.600 45.600 44.824 0.776 RESID 88 (N): N 122.300 122.300 119.480 2.820 RESID 88 (N): HA 4.110 4.110 4.470 -0.360 RESID 88 (N): C 174.500 174.500 174.662 -0.162 RESID 88 (N): CA 55.600 55.600 56.328 -0.729 RESID 88 (N): CB 38.200 38.200 39.479 -1.279 RESID 89 (V): N 115.700 115.700 116.240 -0.540 RESID 89 (V): HA 4.830 4.830 4.803 0.027 RESID 89 (V): C 174.700 174.700 174.341 0.359 RESID 89 (V): CA 59.600 59.600 61.166 -1.567 RESID 89 (V): CB 37.000 37.000 35.511 1.488 RESID 90 (K): N 123.600 123.600 122.930 0.670 RESID 90 (K): HA 5.010 5.010 4.985 0.025 RESID 90 (K): C 174.100 174.100 174.144 -0.044 RESID 90 (K): CA 54.900 54.900 55.381 -0.481 RESID 90 (K): CB 36.300 36.300 36.387 -0.087 RESID 91 (W): N 124.600 124.600 126.159 -1.559 RESID 91 (W): HA 5.100 5.100 5.073 0.027 RESID 91 (W): C 174.600 174.600 174.932 -0.332 RESID 91 (W): CA 54.900 54.900 55.229 -0.329 RESID 91 (W): CB 30.800 30.800 31.432 -0.632 RESID 92 (I): N 118.000 118.000 123.000 -5.000 RESID 92 (I): HA 4.560 4.560 4.320 0.240 RESID 92 (I): C 176.300 176.300 174.549 1.751 RESID 92 (I): CA 60.800 60.800 58.984 1.816 RESID 92 (I): CB 42.100 42.100 38.472 3.628 RESID 93 (Y): N 127.700 127.700 128.311 -0.611 RESID 93 (Y): HA 5.850 5.850 5.256 0.594 RESID 93 (Y): C 175.300 175.300 175.412 -0.112 RESID 93 (Y): CA 57.100 57.100 56.737 0.363 RESID 93 (Y): CB 40.800 40.800 38.372 2.428 RESID 94 (S): N 117.900 117.900 118.854 -0.954 RESID 94 (S): HA 5.510 5.510 4.716 0.794 RESID 94 (S): C 172.700 172.700 173.733 -1.033 RESID 94 (S): CA 57.300 57.300 58.109 -0.809 RESID 94 (S): CB 65.600 65.600 63.810 1.790 RESID 95 (M): N 119.600 119.600 126.694 -7.094 RESID 95 (M): HA 5.840 5.840 4.877 0.963 RESID 95 (M): C 173.800 173.800 174.950 -1.150 RESID 95 (M): CA 54.200 54.200 53.393 0.807 RESID 95 (M): CB 37.400 37.400 32.598 4.802 RESID 96 (E): N 119.100 119.100 124.374 -5.274 RESID 96 (E): HA 4.970 4.970 4.921 0.049 RESID 96 (E): CA 52.900 52.900 52.821 0.079 RESID 96 (E): CB 33.000 33.000 30.351 2.649 RESID 97 (P): HA 4.820 4.820 4.470 0.350 RESID 97 (P): C 176.300 176.300 176.405 -0.105 RESID 97 (P): CA 63.100 63.100 62.789 0.311 RESID 97 (P): CB 32.700 32.700 31.389 1.311 RESID 98 (L): N 122.900 122.900 126.701 -3.801 RESID 98 (L): HA 4.530 4.530 4.423 0.107 RESID 98 (L): C 176.200 176.200 178.480 -2.280 RESID 98 (L): CA 54.200 54.200 54.192 0.008 RESID 98 (L): CB 44.100 44.100 42.641 1.459 RESID 99 (E): N 124.700 124.700 119.805 4.895 RESID 99 (E): HA 3.860 3.860 4.204 -0.344 RESID 99 (E): C 176.900 176.900 176.500 0.400 RESID 99 (E): CA 59.500 59.500 58.383 1.117 RESID 99 (E): CB 28.000 28.000 29.839 -1.839 RESID 100 (E): N 118.200 118.200 116.278 1.922 RESID 100 (E): HA 4.430 4.430 4.450 -0.020 RESID 100 (E): C 176.200 176.200 175.472 0.728 RESID 100 (E): CA 56.400 56.400 55.560 0.840 RESID 100 (E): CB 29.900 29.900 30.421 -0.520 RESID 101 (G): N 110.100 110.100 107.922 2.178 RESID 101 (G): C 174.100 174.100 172.724 1.376 RESID 101 (G): CA 45.000 45.000 45.388 -0.388 RESID 102 (T): N 120.200 120.200 116.018 4.182 RESID 102 (T): HA 4.850 4.850 4.910 -0.060 RESID 102 (T): C 172.700 172.700 173.510 -0.810 RESID 102 (T): CA 63.700 63.700 62.223 1.477 RESID 102 (T): CB 73.600 73.600 72.246 1.354 RESID 103 (V): N 125.600 125.600 127.273 -1.673 RESID 103 (V): HA 4.910 4.910 4.575 0.335 RESID 103 (V): C 175.000 175.000 175.284 -0.284 RESID 103 (V): CA 61.300 61.300 61.642 -0.342 RESID 103 (V): CB 32.700 32.700 30.939 1.761 RESID 104 (L): N 133.900 133.900 131.045 2.855 RESID 104 (L): HA 5.140 5.140 4.844 0.296 RESID 104 (L): C 173.800 173.800 175.567 -1.767 RESID 104 (L): CA 53.300 53.300 54.372 -1.072 RESID 104 (L): CB 46.100 46.100 42.763 3.337 RESID 105 (T): N 124.400 124.400 124.920 -0.520 RESID 105 (T): HA 5.210 5.210 4.862 0.348 RESID 105 (T): C 173.500 173.500 172.848 0.652 RESID 105 (T): CA 61.500 61.500 61.741 -0.241 RESID 105 (T): CB 71.100 71.100 69.523 1.577 RESID 106 (E): N 126.900 126.900 128.854 -1.954 RESID 106 (E): HA 5.360 5.360 4.492 0.868 RESID 106 (E): C 173.400 173.400 174.799 -1.399 RESID 106 (E): CA 54.400 54.400 54.790 -0.390 RESID 106 (E): CB 32.000 32.000 31.680 0.320 RESID 107 (S): N 120.800 120.800 123.267 -2.467 RESID 107 (S): HA 5.470 5.470 4.957 0.513 RESID 107 (S): C 171.600 171.600 172.973 -1.373 RESID 107 (S): CA 56.000 56.000 57.505 -1.505 RESID 107 (S): CB 66.700 66.700 64.384 2.316 RESID 108 (W): N 124.600 124.600 129.249 -4.649 RESID 108 (W): HA 4.680 4.680 4.767 -0.087 RESID 108 (W): C 175.000 175.000 174.583 0.417 RESID 108 (W): CA 55.900 55.900 55.443 0.457 RESID 108 (W): CB 33.600 33.600 31.134 2.466 RESID 109 (E): N 127.200 127.200 126.601 0.599 RESID 109 (E): HA 4.500 4.500 3.968 0.532 RESID 109 (E): C 172.300 172.300 173.818 -1.518 RESID 109 (E): CA 54.100 54.100 54.704 -0.604 RESID 109 (E): CB 32.900 32.900 33.567 -0.667 RESID 110 (F): N 129.400 129.400 125.262 4.138 RESID 110 (F): HA 4.690 4.690 4.959 -0.269 RESID 110 (F): C 177.100 177.100 175.181 1.919 RESID 110 (F): CA 54.000 54.000 56.005 -2.005 RESID 110 (F): CB 38.500 38.500 41.563 -3.063 RESID 111 (T): N 117.800 117.800 123.044 -5.244 RESID 111 (T): HA 4.510 4.510 4.525 -0.015 RESID 111 (T): CA 61.800 61.800 59.540 2.260 RESID 111 (T): CB 66.100 66.100 69.827 -3.727 RESID 113 (K): HA 3.990 3.990 4.257 -0.267 RESID 113 (K): C 179.200 179.200 178.147 1.053 RESID 114 (G): N 110.100 110.100 107.250 2.850 RESID 114 (G): CA 47.100 47.100 47.190 -0.090 RESID 115 (Q): N 121.100 121.100 119.565 1.535 RESID 115 (Q): HA 4.010 4.010 4.666 -0.656 RESID 115 (Q): C 178.000 178.000 178.436 -0.436 RESID 115 (Q): CA 59.900 59.900 58.366 1.534 RESID 115 (Q): CB 29.400 29.400 27.778 1.622 RESID 116 (R): HA 4.140 4.140 4.194 -0.054 RESID 116 (R): C 177.900 177.900 177.320 0.580 RESID 116 (R): CA 59.500 59.500 59.202 0.298 RESID 116 (R): CB 30.000 30.000 29.832 0.168 RESID 117 (F): N 120.800 120.800 119.833 0.967 RESID 117 (F): HA 4.470 4.470 4.179 0.291 RESID 117 (F): C 178.100 178.100 176.879 1.221 RESID 117 (F): CA 61.200 61.200 61.443 -0.243 RESID 117 (F): CB 39.000 39.000 38.885 0.115 RESID 118 (F): N 119.600 119.600 114.931 4.669 RESID 118 (F): HA 4.230 4.230 4.669 -0.439 RESID 118 (F): C 178.500 178.500 177.793 0.707 RESID 118 (F): CA 62.300 62.300 61.185 1.115 RESID 118 (F): CB 39.200 39.200 38.602 0.598 RESID 119 (H): N 120.900 120.900 121.583 -0.683 RESID 119 (H): HA 4.620 4.620 4.556 0.064 RESID 119 (H): C 178.500 178.500 177.453 1.047 RESID 119 (H): CA 59.900 59.900 59.596 0.304 RESID 119 (H): CB 29.700 29.700 30.295 -0.595 RESID 120 (D): N 120.400 120.400 119.849 0.551 RESID 120 (D): HA 4.330 4.330 4.462 -0.132 RESID 120 (D): C 177.500 177.500 177.513 -0.013 RESID 120 (D): CA 57.200 57.200 56.566 0.634 RESID 120 (D): CB 40.500 40.500 40.589 -0.089 RESID 121 (K): N 118.100 118.100 117.435 0.665 RESID 121 (K): HA 3.810 3.810 4.069 -0.259 RESID 121 (K): C 178.200 178.200 177.621 0.579 RESID 121 (K): CA 58.100 58.100 57.734 0.366 RESID 121 (K): CB 33.200 33.200 32.841 0.359 RESID 122 (F): N 112.800 112.800 117.016 -4.216 RESID 122 (F): HA 4.680 4.680 4.535 0.145 RESID 122 (F): C 177.600 177.600 177.389 0.211 RESID 122 (F): CA 58.100 58.100 59.016 -0.916 RESID 122 (F): CB 40.000 40.000 40.402 -0.402 RESID 123 (G): N 112.200 112.200 106.966 5.234 RESID 123 (G): CA 47.300 47.300 46.053 1.247 RESID 124 (D): HA 4.580 4.580 4.451 0.129 RESID 124 (D): C 177.700 177.700 177.900 -0.200 RESID 124 (D): CA 56.800 56.800 56.395 0.405 RESID 124 (D): CB 40.100 40.100 40.618 -0.518 RESID 125 (K): N 118.400 118.400 119.586 -1.186 RESID 125 (K): HA 4.670 4.670 4.025 0.645 RESID 125 (K): C 177.100 177.100 178.813 -1.713 RESID 125 (K): CA 56.000 56.000 58.733 -2.733 RESID 125 (K): CB 32.300 32.300 31.685 0.615 RESID 126 (S): N 116.600 116.600 114.445 2.155 RESID 126 (S): HA 3.830 3.830 4.319 -0.489 RESID 126 (S): C 175.700 175.700 176.506 -0.806 RESID 126 (S): CA 62.700 62.700 61.673 1.027 RESID 126 (S): CB 63.000 63.000 62.756 0.244 RESID 127 (I): N 122.300 122.300 119.032 3.268 RESID 127 (I): HA 3.810 3.810 3.848 -0.038 RESID 127 (I): C 178.500 178.500 177.528 0.972 RESID 127 (I): CA 65.000 65.000 64.716 0.284 RESID 127 (I): CB 36.800 36.800 37.985 -1.185 RESID 128 (E): N 120.500 120.500 118.292 2.208 RESID 128 (E): HA 4.100 4.100 4.106 -0.006 RESID 128 (E): C 179.400 179.400 178.464 0.936 RESID 128 (E): CA 59.300 59.300 58.357 0.943 RESID 128 (E): CB 29.700 29.700 28.975 0.725 RESID 129 (E): N 118.800 118.800 121.109 -2.309 RESID 129 (E): HA 3.910 3.910 3.981 -0.071 RESID 129 (E): C 179.900 179.900 178.279 1.621 RESID 129 (E): CA 59.000 59.000 58.008 0.992 RESID 129 (E): CB 29.200 29.200 29.112 0.088 RESID 130 (I): N 122.700 122.700 120.695 2.005 RESID 130 (I): HA 3.480 3.480 3.479 0.001 RESID 130 (I): C 177.600 177.600 177.040 0.560 RESID 130 (I): CA 66.400 66.400 65.006 1.394 RESID 130 (I): CB 38.300 38.300 38.035 0.265 RESID 131 (E): N 120.100 120.100 119.624 0.476 RESID 131 (E): HA 4.390 4.390 3.929 0.461 RESID 131 (E): C 178.800 178.800 178.293 0.507 RESID 131 (E): CA 58.600 58.600 59.510 -0.910 RESID 131 (E): CB 28.900 28.900 29.373 -0.473 RESID 132 (K): N 118.300 118.300 119.771 -1.471 RESID 132 (K): HA 3.960 3.960 3.912 0.048 RESID 132 (K): C 180.400 180.400 178.928 1.472 RESID 132 (K): CA 60.300 60.300 59.244 1.056 RESID 132 (K): CB 32.700 32.700 32.230 0.470 RESID 133 (R): N 118.400 118.400 118.671 -0.271 RESID 133 (R): HA 4.060 4.060 3.831 0.229 RESID 133 (R): C 178.600 178.600 178.498 0.102 RESID 133 (R): CA 58.000 58.000 58.802 -0.802 RESID 133 (R): CB 29.400 29.400 29.503 -0.103 RESID 134 (R): N 122.500 122.500 119.574 2.926 RESID 134 (R): HA 3.610 3.610 4.147 -0.537 RESID 134 (R): C 177.600 177.600 178.696 -1.096 RESID 134 (R): CA 59.400 59.400 59.632 -0.232 RESID 134 (R): CB 31.000 31.000 30.035 0.965 RESID 135 (L): N 118.200 118.200 119.535 -1.335 RESID 135 (L): HA 3.810 3.810 3.975 -0.165 RESID 135 (L): C 179.700 179.700 178.735 0.965 RESID 135 (L): CA 57.700 57.700 57.772 -0.071 RESID 135 (L): CB 41.400 41.400 41.724 -0.324 RESID 136 (A): N 120.400 120.400 120.406 -0.006 RESID 136 (A): HA 4.030 4.030 3.883 0.147 RESID 136 (A): C 180.500 180.500 179.474 1.026 RESID 136 (A): CA 54.700 54.700 54.819 -0.119 RESID 136 (A): CB 18.100 18.100 17.928 0.172 RESID 137 (A): N 123.200 123.200 121.124 2.076 RESID 137 (A): HA 3.900 3.900 3.818 0.082 RESID 137 (A): C 178.700 178.700 178.838 -0.138 RESID 137 (A): CA 55.300 55.300 54.514 0.786 RESID 137 (A): CB 15.800 15.800 17.853 -2.053 RESID 138 (I): N 115.400 115.400 116.961 -1.561 RESID 138 (I): HA 2.830 2.830 3.553 -0.723 RESID 138 (I): C 177.800 177.800 177.462 0.338 RESID 138 (I): CA 64.200 64.200 64.291 -0.091 RESID 138 (I): CB 37.400 37.400 37.500 -0.100 RESID 139 (T): N 109.500 109.500 113.564 -4.064 RESID 139 (T): HA 4.150 4.150 4.203 -0.053 RESID 139 (T): C 177.300 177.300 176.486 0.814 RESID 139 (T): CA 64.000 64.000 65.759 -1.759 RESID 139 (T): CB 69.600 69.600 69.242 0.358 RESID 140 (G): N 110.800 110.800 110.058 0.742 RESID 140 (G): C 176.700 176.700 176.078 0.622 RESID 140 (G): CA 46.800 46.800 46.301 0.499 RESID 141 (I): N 122.700 122.700 123.324 -0.624 RESID 141 (I): HA 4.160 4.160 4.454 -0.294 RESID 141 (I): CA 68.300 68.300 66.111 2.189 RESID 141 (I): CB 36.300 36.300 36.232 0.068 RESID 142 (P): HA 4.350 4.350 4.379 -0.029 RESID 142 (P): C 179.300 179.300 179.047 0.253 RESID 142 (P): CA 66.700 66.700 66.166 0.534 RESID 142 (P): CB 31.200 31.200 31.034 0.166 RESID 143 (E): N 113.900 113.900 119.068 -5.168 RESID 143 (E): HA 4.170 4.170 4.113 0.057 RESID 143 (E): C 179.600 179.600 178.804 0.796 RESID 143 (E): CA 59.300 59.300 59.230 0.070 RESID 143 (E): CB 30.000 30.000 28.975 1.025 RESID 144 (T): N 119.900 119.900 117.741 2.159 RESID 144 (T): HA 4.290 4.290 4.112 0.178 RESID 144 (T): C 175.800 175.800 176.868 -1.068 RESID 144 (T): CA 67.000 67.000 66.893 0.107 RESID 144 (T): CB 69.500 69.500 68.652 0.848 RESID 145 (L): N 120.300 120.300 121.297 -0.997 RESID 145 (L): HA 3.910 3.910 4.052 -0.142 RESID 145 (L): C 178.700 178.700 178.550 0.150 RESID 145 (L): CA 58.600 58.600 58.318 0.282 RESID 145 (L): CB 40.500 40.500 40.719 -0.219 RESID 146 (V): N 117.600 117.600 118.020 -0.420 RESID 146 (V): HA 3.680 3.680 3.714 -0.034 RESID 146 (V): C 177.700 177.700 178.159 -0.459 RESID 146 (V): CA 66.100 66.100 66.047 0.053 RESID 146 (V): CB 32.000 32.000 30.537 1.463 RESID 147 (A): N 123.600 123.600 123.747 -0.147 RESID 147 (A): HA 4.230 4.230 4.027 0.203 RESID 147 (A): C 180.400 180.400 179.800 0.600 RESID 147 (A): CA 55.600 55.600 55.379 0.221 RESID 147 (A): CB 18.800 18.800 18.318 0.482 RESID 148 (I): N 119.600 119.600 119.400 0.200 RESID 148 (I): HA 3.310 3.310 3.611 -0.301 RESID 148 (I): C 177.100 177.100 178.077 -0.977 RESID 148 (I): CA 66.300 66.300 65.380 0.920 RESID 148 (I): CB 38.200 38.200 37.708 0.492 RESID 149 (Q): N 119.200 119.200 119.093 0.107 RESID 149 (Q): HA 3.670 3.670 3.929 -0.259 RESID 149 (Q): C 178.000 178.000 178.227 -0.227 RESID 149 (Q): CA 60.100 60.100 59.436 0.664 RESID 149 (Q): CB 29.600 29.600 28.731 0.869 RESID 150 (R): N 120.500 120.500 119.869 0.631 RESID 150 (R): HA 4.050 4.050 4.250 -0.200 RESID 150 (R): C 179.000 179.000 178.916 0.084 RESID 150 (R): CA 59.300 59.300 58.809 0.491 RESID 150 (R): CB 30.000 30.000 29.783 0.217 RESID 151 (I): N 119.100 119.100 120.040 -0.940 RESID 151 (I): HA 3.650 3.650 3.824 -0.174 RESID 151 (I): C 178.500 178.500 177.022 1.478 RESID 151 (I): CA 65.300 65.300 62.952 2.348 RESID 151 (I): CB 39.000 39.000 38.006 0.994 RESID 152 (L): N 117.100 117.100 119.793 -2.693 RESID 152 (L): HA 4.080 4.080 3.953 0.127 RESID 152 (L): C 178.700 178.700 179.165 -0.465 RESID 152 (L): CA 57.000 57.000 57.675 -0.675 RESID 152 (L): CB 42.900 42.900 41.357 1.543 RESID 153 (E): N 117.800 117.800 120.163 -2.363 RESID 153 (E): HA 4.170 4.170 4.050 0.120 RESID 153 (E): C 178.300 178.300 179.177 -0.877 RESID 153 (E): CA 58.700 58.700 59.548 -0.848 RESID 153 (E): CB 29.300 29.300 29.571 -0.271 RESID 154 (V): N 119.500 119.500 119.726 -0.226 RESID 154 (V): HA 4.000 4.000 3.953 0.047 RESID 154 (V): C 177.500 177.500 178.536 -1.036 RESID 154 (V): CA 64.700 64.700 66.049 -1.349 RESID 154 (V): CB 32.200 32.200 31.863 0.337 RESID 155 (E): N 121.300 121.300 119.886 1.414 RESID 155 (E): HA 4.180 4.180 3.965 0.215 RESID 155 (E): C 177.600 177.600 178.093 -0.493 RESID 155 (E): CA 58.000 58.000 58.852 -0.852 RESID 155 (E): CB 29.700 29.700 29.407 0.294 RESID 156 (L): N 120.800 120.800 117.907 2.893 RESID 156 (L): HA 4.230 4.230 4.044 0.186 RESID 156 (L): C 178.000 178.000 178.791 -0.791 RESID 156 (L): CA 56.200 56.200 57.264 -1.064 RESID 156 (L): CB 42.300 42.300 42.033 0.267 RESID 157 (E): N 119.700 119.700 115.822 3.878 RESID 157 (E): HA 4.130 4.130 4.011 0.119 RESID 157 (E): C 177.000 177.000 177.389 -0.389 RESID 157 (E): CA 57.400 57.400 58.102 -0.702 RESID 157 (E): CB 29.800 29.800 29.996 -0.196 RESID 158 (H): N 117.700 117.700 117.175 0.525 RESID 158 (H): HA 4.630 4.630 4.753 -0.123 RESID 158 (H): C 173.900 173.900 173.826 0.074 RESID 158 (H): CA 56.000 56.000 53.948 2.052 RESID 158 (H): CB 30.000 30.000 29.166 0.834 RESID 159 (H): N 125.200 125.200 125.540 -0.340 RESID 159 (H): HA 4.440 4.440 4.350 0.090 RESID 159 (H): CA 57.300 57.300 57.019 0.281 RESID 159 (H): CB 28.800 28.800 29.152 -0.352 N HA C CA CB H RESID 3 (K): ----- 0.154 0.627 -0.832 1.210 ----- RESID 4 (S): -1.084 -0.377 -0.609 2.355 -0.342 ----- RESID 5 (L): 1.016 0.199 -0.288 -0.239 2.373 ----- RESID 6 (T): -2.884 1.425 1.932 -1.458 2.517 ----- RESID 7 (F): -5.599 -0.194 -0.755 2.873 0.041 ----- RESID 8 (E): -0.759 0.501 -1.599 0.255 0.048 ----- RESID 9 (D): -3.972 0.044 -0.159 0.426 0.515 ----- RESID 10 (S): -2.920 0.566 -0.483 0.110 1.954 ----- RESID 11 (I): -0.916 0.135 -2.193 0.787 1.260 ----- RESID 12 (N): -2.242 0.440 -0.409 -0.644 0.697 ----- RESID 13 (I): -2.206 0.221 -1.420 -0.730 2.535 ----- RESID 14 (A): 8.280 0.455 -1.514 -1.987 -2.461 ----- RESID 15 (A): 0.924 0.067 ----- 1.003 1.372 ----- RESID 16 (P): ----- 0.249 1.706 -0.536 0.311 ----- RESID 17 (I): 3.124 0.232 -1.169 1.311 0.614 ----- RESID 18 (N): -0.758 0.339 1.297 -0.902 -1.076 ----- RESID 19 (Q): 1.155 0.052 -0.099 -0.289 -0.676 ----- RESID 20 (V): 0.498 -0.279 -0.454 -0.165 -0.483 ----- RESID 21 (Y): -2.681 -0.571 0.982 1.837 0.212 ----- RESID 22 (A): 0.011 -0.180 -0.128 0.585 0.145 ----- RESID 23 (L): -2.263 0.049 -0.892 1.514 0.208 ----- RESID 24 (V): 13.821 -0.355 -1.626 0.128 -0.823 ----- RESID 25 (S): -5.825 -1.719 ----- 1.435 -1.100 ----- RESID 26 (D): ----- 1.144 -1.376 -4.752 -1.534 ----- RESID 27 (I): 9.830 -0.239 1.436 -2.258 -0.390 ----- RESID 28 (T): 3.601 0.459 0.881 0.521 0.237 ----- RESID 29 (R): 0.194 0.339 ----- -1.225 0.574 ----- RESID 30 (T): ----- 1.770 -0.360 3.343 2.293 ----- RESID 31 (G): -7.379 ----- 1.688 1.226 ----- ----- RESID 32 (E): -2.684 -0.075 -1.018 0.781 0.034 ----- RESID 33 (W): -5.425 0.290 -0.206 -0.300 1.133 ----- RESID 34 (S): 3.768 0.792 ----- -3.465 0.552 ----- RESID 35 (P): ----- -0.127 -0.432 0.254 0.174 ----- RESID 36 (V): -3.482 -0.009 -1.149 0.472 0.592 ----- RESID 37 (C): 3.161 0.057 -1.565 0.051 -1.675 ----- RESID 38 (E): 0.296 -0.184 0.749 0.288 0.606 ----- RESID 39 (K): -0.257 -0.048 -0.182 -0.646 0.939 ----- RESID 40 (C): 2.789 0.153 -1.335 0.001 0.934 ----- RESID 41 (W): -3.467 -0.021 -0.178 0.172 -0.363 ----- RESID 42 (W): -2.894 -0.054 1.988 1.893 -0.475 ----- RESID 43 (D): 0.410 0.083 -0.809 -0.843 -0.839 ----- RESID 44 (E): -0.955 0.541 -1.359 -0.852 2.026 ----- RESID 45 (D): 0.615 0.139 -1.335 -0.189 -0.348 ----- RESID 46 (E): 1.068 0.011 -1.506 -0.001 -0.227 ----- RESID 47 (G): -2.469 ----- ----- -0.628 ----- ----- RESID 48 (P): ----- 0.067 -2.885 -0.108 -1.700 ----- RESID 49 (V): 3.364 0.102 0.066 0.188 0.112 ----- RESID 50 (V): -0.880 -0.794 0.425 2.363 1.015 ----- RESID 51 (G): -0.068 ----- 0.268 -0.365 ----- ----- RESID 52 (A): -2.888 -0.042 1.541 0.357 2.458 ----- RESID 53 (H): -0.941 0.574 0.655 1.240 0.004 ----- RESID 54 (F): -4.009 0.095 -1.279 -0.063 1.465 ----- RESID 55 (T): -2.226 -0.259 -2.420 -0.468 0.199 ----- RESID 56 (G): -3.437 ----- -1.621 0.311 ----- ----- RESID 57 (R): -3.573 0.310 -1.937 0.917 2.565 ----- RESID 58 (N): 1.991 0.097 -0.319 -0.688 -2.391 ----- RESID 59 (V): -4.557 0.204 1.218 2.012 1.612 ----- RESID 60 (T): -2.828 0.018 ----- 0.412 0.411 ----- RESID 61 (P): ----- 0.016 0.217 0.578 -0.004 ----- RESID 62 (E): -5.175 0.014 -0.350 1.179 0.660 ----- RESID 63 (R): -2.262 -0.049 -0.599 1.172 0.050 ----- RESID 64 (T): -0.600 0.647 0.273 -0.062 1.806 ----- RESID 65 (W): -1.150 0.158 -0.742 0.478 -0.518 ----- RESID 66 (E): -4.153 0.754 1.750 -0.363 1.529 ----- RESID 67 (T): -1.434 0.050 -0.859 -1.724 0.747 ----- RESID 68 (R): -3.888 0.389 0.691 -0.209 1.660 ----- RESID 69 (S): -1.887 0.863 -0.032 0.345 3.747 ----- RESID 70 (E): -6.625 0.351 -0.280 -1.134 2.886 ----- RESID 71 (V): -1.771 0.123 1.092 0.523 1.387 ----- RESID 72 (I): -1.493 0.423 -0.304 0.065 1.032 ----- RESID 73 (V): 0.058 -0.142 -1.737 0.493 -0.453 ----- RESID 74 (A): -0.095 0.430 -1.986 0.417 -1.303 ----- RESID 75 (E): 2.946 0.241 ----- -1.129 2.050 ----- RESID 76 (P): ----- -1.778 ----- 1.825 1.527 ----- RESID 77 (N): ----- -0.740 -1.523 1.674 -0.608 ----- RESID 78 (R): -4.744 0.361 1.629 0.660 1.036 ----- RESID 79 (C): -0.344 0.449 -0.938 -0.042 1.667 ----- RESID 80 (F): -0.286 0.604 -0.957 1.221 3.446 ----- RESID 81 (G): -0.920 ----- -0.314 2.255 ----- ----- RESID 82 (W): 1.872 0.195 -2.021 2.569 1.353 ----- RESID 83 (S): -1.257 0.485 -0.151 -2.008 1.394 ----- RESID 84 (V): -1.554 0.232 0.083 -1.224 2.606 ----- RESID 85 (T): -2.623 -0.253 -0.976 -1.194 -1.194 ----- RESID 86 (D): -4.915 0.036 1.763 -2.045 -0.622 ----- RESID 87 (G): -1.940 ----- 1.559 0.776 ----- ----- RESID 88 (N): 2.820 -0.360 -0.162 -0.729 -1.279 ----- RESID 89 (V): -0.540 0.027 0.359 -1.567 1.488 ----- RESID 90 (K): 0.670 0.025 -0.044 -0.481 -0.087 ----- RESID 91 (W): -1.559 0.027 -0.332 -0.329 -0.632 ----- RESID 92 (I): -5.000 0.240 1.751 1.816 3.628 ----- RESID 93 (Y): -0.611 0.594 -0.112 0.363 2.428 ----- RESID 94 (S): -0.954 0.794 -1.033 -0.809 1.790 ----- RESID 95 (M): -7.094 0.963 -1.150 0.807 4.802 ----- RESID 96 (E): -5.274 0.049 ----- 0.079 2.649 ----- RESID 97 (P): ----- 0.350 -0.105 0.311 1.311 ----- RESID 98 (L): -3.801 0.107 -2.280 0.008 1.459 ----- RESID 99 (E): 4.895 -0.344 0.400 1.117 -1.839 ----- RESID 100 (E): 1.922 -0.020 0.728 0.840 -0.520 ----- RESID 101 (G): 2.178 ----- 1.376 -0.388 ----- ----- RESID 102 (T): 4.182 -0.060 -0.810 1.477 1.354 ----- RESID 103 (V): -1.673 0.335 -0.284 -0.342 1.761 ----- RESID 104 (L): 2.855 0.296 -1.767 -1.072 3.337 ----- RESID 105 (T): -0.520 0.348 0.652 -0.241 1.577 ----- RESID 106 (E): -1.954 0.868 -1.399 -0.390 0.320 ----- RESID 107 (S): -2.467 0.513 -1.373 -1.505 2.316 ----- RESID 108 (W): -4.649 -0.087 0.417 0.457 2.466 ----- RESID 109 (E): 0.599 0.532 -1.518 -0.604 -0.667 ----- RESID 110 (F): 4.138 -0.269 1.919 -2.005 -3.063 ----- RESID 111 (T): -5.244 -0.015 ----- 2.260 -3.727 ----- RESID 113 (K): ----- -0.267 1.053 ----- ----- ----- RESID 114 (G): 2.850 ----- ----- -0.090 ----- ----- RESID 115 (Q): 1.535 -0.656 -0.436 1.534 1.622 ----- RESID 116 (R): ----- -0.054 0.580 0.298 0.168 ----- RESID 117 (F): 0.967 0.291 1.221 -0.243 0.115 ----- RESID 118 (F): 4.669 -0.439 0.707 1.115 0.598 ----- RESID 119 (H): -0.683 0.064 1.047 0.304 -0.595 ----- RESID 120 (D): 0.551 -0.132 -0.013 0.634 -0.089 ----- RESID 121 (K): 0.665 -0.259 0.579 0.366 0.359 ----- RESID 122 (F): -4.216 0.145 0.211 -0.916 -0.402 ----- RESID 123 (G): 5.234 ----- ----- 1.247 ----- ----- RESID 124 (D): ----- 0.129 -0.200 0.405 -0.518 ----- RESID 125 (K): -1.186 0.645 -1.713 -2.733 0.615 ----- RESID 126 (S): 2.155 -0.489 -0.806 1.027 0.244 ----- RESID 127 (I): 3.268 -0.038 0.972 0.284 -1.185 ----- RESID 128 (E): 2.208 -0.006 0.936 0.943 0.725 ----- RESID 129 (E): -2.309 -0.071 1.621 0.992 0.088 ----- RESID 130 (I): 2.005 0.001 0.560 1.394 0.265 ----- RESID 131 (E): 0.476 0.461 0.507 -0.910 -0.473 ----- RESID 132 (K): -1.471 0.048 1.472 1.056 0.470 ----- RESID 133 (R): -0.271 0.229 0.102 -0.802 -0.103 ----- RESID 134 (R): 2.926 -0.537 -1.096 -0.232 0.965 ----- RESID 135 (L): -1.335 -0.165 0.965 -0.071 -0.324 ----- RESID 136 (A): -0.006 0.147 1.026 -0.119 0.172 ----- RESID 137 (A): 2.076 0.082 -0.138 0.786 -2.053 ----- RESID 138 (I): -1.561 -0.723 0.338 -0.091 -0.100 ----- RESID 139 (T): -4.064 -0.053 0.814 -1.759 0.358 ----- RESID 140 (G): 0.742 ----- 0.622 0.499 ----- ----- RESID 141 (I): -0.624 -0.294 ----- 2.189 0.068 ----- RESID 142 (P): ----- -0.029 0.253 0.534 0.166 ----- RESID 143 (E): -5.168 0.057 0.796 0.070 1.025 ----- RESID 144 (T): 2.159 0.178 -1.068 0.107 0.848 ----- RESID 145 (L): -0.997 -0.142 0.150 0.282 -0.219 ----- RESID 146 (V): -0.420 -0.034 -0.459 0.053 1.463 ----- RESID 147 (A): -0.147 0.203 0.600 0.221 0.482 ----- RESID 148 (I): 0.200 -0.301 -0.977 0.920 0.492 ----- RESID 149 (Q): 0.107 -0.259 -0.227 0.664 0.869 ----- RESID 150 (R): 0.631 -0.200 0.084 0.491 0.217 ----- RESID 151 (I): -0.940 -0.174 1.478 2.348 0.994 ----- RESID 152 (L): -2.693 0.127 -0.465 -0.675 1.543 ----- RESID 153 (E): -2.363 0.120 -0.877 -0.848 -0.271 ----- RESID 154 (V): -0.226 0.047 -1.036 -1.349 0.337 ----- RESID 155 (E): 1.414 0.215 -0.493 -0.852 0.294 ----- RESID 156 (L): 2.893 0.186 -0.791 -1.064 0.267 ----- RESID 157 (E): 3.878 0.119 -0.389 -0.702 -0.196 ----- RESID 158 (H): 0.525 -0.123 0.074 2.052 0.834 ----- RESID 159 (H): -0.340 0.090 ----- 0.281 -0.352 ----- DATA CS_STAT_INFO N RMS: 3.199 ppm Count: 142 Average Difference: 0.541 +/- 3.164 ppm DATA CS_STAT_INFO HA RMS: 0.449 ppm Count: 157 Average Difference: -0.095 +/- 0.440 ppm DATA CS_STAT_INFO C RMS: 1.089 ppm Count: 142 Average Difference: 0.151 +/- 1.082 ppm DATA CS_STAT_INFO CA RMS: 1.199 ppm Count: 156 Average Difference: -0.130 +/- 1.195 ppm DATA CS_STAT_INFO CB RMS: 1.429 ppm Count: 146 Average Difference: -0.522 +/- 1.335 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.400 4.400 4.434 -0.034 RESID 2 (P): CA 62.400 62.400 62.403 -0.003 RESID 2 (P): CB 32.800 32.800 30.425 2.375 RESID 3 (K): HA 4.480 4.480 4.145 0.335 RESID 3 (K): C 176.600 176.600 176.698 -0.098 RESID 3 (K): CA 55.900 55.900 56.128 -0.228 RESID 3 (K): CB 34.200 34.200 32.536 1.664 RESID 4 (S): N 117.800 117.800 120.020 -2.220 RESID 4 (S): HA 4.220 4.220 4.000 0.220 RESID 4 (S): C 174.100 174.100 173.544 0.556 RESID 4 (S): CA 59.700 59.700 61.049 -1.349 RESID 4 (S): CB 63.700 63.700 62.076 1.624 RESID 5 (L): N 124.700 124.700 118.619 6.081 RESID 5 (L): HA 4.800 4.800 4.531 0.269 RESID 5 (L): C 175.500 175.500 174.968 0.532 RESID 5 (L): CA 54.000 54.000 54.145 -0.145 RESID 5 (L): CB 43.200 43.200 43.644 -0.444 RESID 6 (T): N 111.200 111.200 117.126 -5.926 RESID 6 (T): HA 5.620 5.620 4.663 0.957 RESID 6 (T): C 174.500 174.500 172.761 1.739 RESID 6 (T): CA 59.700 59.700 61.765 -2.065 RESID 6 (T): CB 73.000 73.000 69.777 3.223 RESID 7 (F): N 120.700 120.700 125.464 -4.764 RESID 7 (F): HA 4.750 4.750 4.861 -0.111 RESID 7 (F): C 172.100 172.100 173.761 -1.661 RESID 7 (F): CA 59.300 59.300 56.528 2.772 RESID 7 (F): CB 43.500 43.500 43.406 0.094 RESID 8 (E): N 122.100 122.100 120.596 1.504 RESID 8 (E): HA 5.380 5.380 5.193 0.187 RESID 8 (E): C 172.500 172.500 174.703 -2.203 RESID 8 (E): CA 54.500 54.500 54.316 0.184 RESID 8 (E): CB 33.500 33.500 33.630 -0.130 RESID 9 (D): N 117.400 117.400 119.365 -1.965 RESID 9 (D): HA 4.820 4.820 4.884 -0.064 RESID 9 (D): C 173.500 173.500 173.870 -0.370 RESID 9 (D): CA 53.100 53.100 53.645 -0.545 RESID 9 (D): CB 45.100 45.100 44.056 1.044 RESID 10 (S): N 113.600 113.600 117.924 -4.324 RESID 10 (S): HA 5.990 5.990 5.681 0.309 RESID 10 (S): C 172.600 172.600 172.929 -0.329 RESID 10 (S): CA 57.300 57.300 56.895 0.405 RESID 10 (S): CB 68.100 68.100 65.678 2.422 RESID 11 (I): N 122.700 122.700 125.250 -2.550 RESID 11 (I): HA 4.520 4.520 4.419 0.101 RESID 11 (I): C 171.300 171.300 173.361 -2.061 RESID 11 (I): CA 61.000 61.000 60.851 0.149 RESID 11 (I): CB 43.400 43.400 42.024 1.376 RESID 12 (N): N 124.600 124.600 126.239 -1.639 RESID 12 (N): HA 5.280 5.280 4.767 0.513 RESID 12 (N): C 174.700 174.700 174.620 0.080 RESID 12 (N): CA 52.300 52.300 53.127 -0.827 RESID 12 (N): CB 38.600 38.600 38.715 -0.115 RESID 13 (I): N 122.900 122.900 124.603 -1.703 RESID 13 (I): HA 4.450 4.450 4.318 0.132 RESID 13 (I): C 175.300 175.300 175.497 -0.197 RESID 13 (I): CA 60.300 60.300 60.249 0.050 RESID 13 (I): CB 41.600 41.600 40.233 1.367 RESID 14 (A): N 136.600 136.600 129.324 7.276 RESID 14 (A): HA 4.700 4.700 4.509 0.191 RESID 14 (A): C 175.100 175.100 176.407 -1.307 RESID 14 (A): CA 51.000 51.000 51.055 -0.055 RESID 14 (A): CB 16.300 16.300 17.621 -1.321 RESID 15 (A): N 122.100 122.100 123.041 -0.941 RESID 15 (A): HA 4.760 4.760 4.768 -0.008 RESID 15 (A): CA 50.000 50.000 49.477 0.523 RESID 15 (A): CB 21.100 21.100 20.221 0.879 RESID 16 (P): HA 4.610 4.610 4.599 0.011 RESID 16 (P): C 179.200 179.200 177.231 1.969 RESID 16 (P): CA 62.100 62.100 62.752 -0.652 RESID 16 (P): CB 33.100 33.100 32.826 0.274 RESID 17 (I): N 124.400 124.400 123.857 0.543 RESID 17 (I): HA 3.990 3.990 3.739 0.251 RESID 17 (I): C 175.800 175.800 176.736 -0.936 RESID 17 (I): CA 65.700 65.700 64.281 1.419 RESID 17 (I): CB 38.700 38.700 38.115 0.585 RESID 18 (N): N 117.200 117.200 117.745 -0.545 RESID 18 (N): HA 4.690 4.690 4.349 0.341 RESID 18 (N): C 178.700 178.700 177.312 1.388 RESID 18 (N): CA 55.800 55.800 56.304 -0.504 RESID 18 (N): CB 37.100 37.100 37.921 -0.821 RESID 19 (Q): N 120.300 120.300 117.831 2.469 RESID 19 (Q): HA 4.120 4.120 4.329 -0.209 RESID 19 (Q): C 178.500 178.500 178.078 0.422 RESID 19 (Q): CA 58.300 58.300 57.998 0.302 RESID 19 (Q): CB 28.300 28.300 29.088 -0.788 RESID 20 (V): N 120.300 120.300 122.299 -1.999 RESID 20 (V): HA 3.450 3.450 3.648 -0.198 RESID 20 (V): C 177.500 177.500 177.958 -0.458 RESID 20 (V): CA 66.200 66.200 67.233 -1.033 RESID 20 (V): CB 30.900 30.900 31.571 -0.671 RESID 21 (Y): N 118.800 118.800 120.695 -1.895 RESID 21 (Y): HA 3.580 3.580 4.025 -0.445 RESID 21 (Y): C 177.800 177.800 177.503 0.297 RESID 21 (Y): CA 62.900 62.900 61.787 1.113 RESID 21 (Y): CB 38.400 38.400 38.110 0.290 RESID 22 (A): N 120.400 120.400 120.752 -0.352 RESID 22 (A): HA 3.760 3.760 3.969 -0.209 RESID 22 (A): C 178.000 178.000 178.673 -0.673 RESID 22 (A): CA 54.700 54.700 54.611 0.089 RESID 22 (A): CB 18.500 18.500 18.517 -0.017 RESID 23 (L): N 116.400 116.400 116.786 -0.386 RESID 23 (L): HA 4.230 4.230 4.165 0.065 RESID 23 (L): C 177.200 177.200 178.473 -1.273 RESID 23 (L): CA 58.000 58.000 56.172 1.828 RESID 23 (L): CB 42.400 42.400 41.128 1.272 RESID 24 (V): N 128.600 128.600 118.587 10.013 RESID 24 (V): HA 3.360 3.360 3.731 -0.371 RESID 24 (V): C 175.200 175.200 176.560 -1.360 RESID 24 (V): CA 64.300 64.300 64.672 -0.372 RESID 24 (V): CB 30.800 30.800 32.367 -1.567 RESID 25 (S): N 108.500 108.500 117.717 -9.217 RESID 25 (S): HA 2.520 2.520 4.134 -1.614 RESID 25 (S): CA 58.200 58.200 58.045 0.155 RESID 25 (S): CB 63.600 63.600 62.285 1.315 RESID 26 (D): HA 4.910 4.910 4.639 0.271 RESID 26 (D): C 175.500 175.500 176.995 -1.495 RESID 26 (D): CA 51.200 51.200 52.483 -1.283 RESID 26 (D): CB 38.100 38.100 41.001 -2.901 RESID 27 (I): N 123.500 123.500 120.566 2.934 RESID 27 (I): HA 3.390 3.390 3.924 -0.534 RESID 27 (I): C 178.900 178.900 176.601 2.299 RESID 27 (I): CA 61.700 61.700 63.014 -1.314 RESID 27 (I): CB 36.600 36.600 37.794 -1.194 RESID 28 (T): N 112.500 112.500 108.132 4.368 RESID 28 (T): HA 4.350 4.350 4.163 0.187 RESID 28 (T): C 176.500 176.500 173.737 2.763 RESID 28 (T): CA 64.000 64.000 62.235 1.765 RESID 28 (T): CB 68.600 68.600 68.468 0.132 RESID 29 (R): N 121.100 121.100 120.470 0.630 RESID 29 (R): HA 4.280 4.280 4.152 0.128 RESID 29 (R): CA 56.200 56.200 58.172 -1.972 RESID 29 (R): CB 30.600 30.600 30.776 -0.175 RESID 30 (T): HA 5.870 5.870 4.627 1.243 RESID 30 (T): C 174.000 174.000 173.773 0.227 RESID 30 (T): CA 66.000 66.000 61.695 4.305 RESID 30 (T): CB 69.400 69.400 69.621 -0.221 RESID 31 (G): N 106.200 106.200 114.847 -8.647 RESID 31 (G): C 175.200 175.200 173.897 1.303 RESID 31 (G): CA 46.200 46.200 45.135 1.065 RESID 32 (E): N 118.400 118.400 122.180 -3.780 RESID 32 (E): HA 3.970 3.970 4.154 -0.184 RESID 32 (E): C 177.500 177.500 176.491 1.009 RESID 32 (E): CA 58.800 58.800 56.913 1.887 RESID 32 (E): CB 29.800 29.800 29.021 0.779 RESID 33 (W): N 113.200 113.200 123.108 -9.908 RESID 33 (W): HA 4.940 4.940 4.272 0.668 RESID 33 (W): C 175.300 175.300 176.431 -1.131 RESID 33 (W): CA 56.400 56.400 57.643 -1.243 RESID 33 (W): CB 30.600 30.600 27.872 2.728 RESID 34 (S): N 118.600 118.600 114.439 4.161 RESID 34 (S): HA 4.930 4.930 4.803 0.127 RESID 34 (S): CA 54.700 54.700 56.244 -1.544 RESID 34 (S): CB 63.000 63.000 63.944 -0.944 RESID 35 (P): HA 4.460 4.460 4.671 -0.211 RESID 35 (P): C 177.100 177.100 176.798 0.302 RESID 35 (P): CA 64.500 64.500 62.617 1.883 RESID 35 (P): CB 32.300 32.300 30.958 1.342 RESID 36 (V): N 113.900 113.900 114.258 -0.358 RESID 36 (V): HA 4.100 4.100 4.296 -0.196 RESID 36 (V): C 174.200 174.200 175.620 -1.420 RESID 36 (V): CA 62.900 62.900 63.546 -0.646 RESID 36 (V): CB 32.500 32.500 31.515 0.985 RESID 37 (C): N 121.000 121.000 120.205 0.795 RESID 37 (C): HA 4.460 4.460 4.412 0.048 RESID 37 (C): C 173.600 173.600 174.329 -0.729 RESID 37 (C): CA 58.500 58.500 59.052 -0.552 RESID 37 (C): CB 27.000 27.000 26.796 0.204 RESID 38 (E): N 129.300 129.300 125.914 3.386 RESID 38 (E): HA 4.140 4.140 4.094 0.046 RESID 38 (E): C 176.500 176.500 176.235 0.265 RESID 38 (E): CA 57.900 57.900 58.078 -0.178 RESID 38 (E): CB 31.800 31.800 30.357 1.443 RESID 39 (K): N 117.100 117.100 119.265 -2.165 RESID 39 (K): HA 4.470 4.470 4.420 0.050 RESID 39 (K): C 173.600 173.600 174.170 -0.570 RESID 39 (K): CA 55.800 55.800 55.455 0.345 RESID 39 (K): CB 36.500 36.500 34.617 1.883 RESID 40 (C): N 125.100 125.100 122.558 2.542 RESID 40 (C): HA 5.410 5.410 5.491 -0.081 RESID 40 (C): C 173.000 173.000 174.340 -1.340 RESID 40 (C): CA 57.100 57.100 56.692 0.408 RESID 40 (C): CB 30.100 30.100 30.254 -0.154 RESID 41 (W): N 124.300 124.300 127.104 -2.804 RESID 41 (W): HA 4.830 4.830 4.970 -0.140 RESID 41 (W): C 174.100 174.100 175.170 -1.070 RESID 41 (W): CA 56.300 56.300 55.934 0.366 RESID 41 (W): CB 32.400 32.400 30.578 1.822 RESID 42 (W): N 123.700 123.700 123.225 0.475 RESID 42 (W): HA 4.830 4.830 4.309 0.521 RESID 42 (W): C 178.200 178.200 175.600 2.600 RESID 42 (W): CA 57.000 57.000 53.153 3.847 RESID 42 (W): CB 31.600 31.600 29.324 2.276 RESID 43 (D): N 124.400 124.400 126.434 -2.034 RESID 43 (D): HA 4.680 4.680 4.352 0.328 RESID 43 (D): C 176.300 176.300 177.369 -1.069 RESID 43 (D): CA 56.300 56.300 57.221 -0.921 RESID 43 (D): CB 40.300 40.300 40.961 -0.661 RESID 44 (E): N 119.400 119.400 119.272 0.128 RESID 44 (E): HA 4.270 4.270 4.198 0.072 RESID 44 (E): C 176.500 176.500 177.242 -0.742 RESID 44 (E): CA 57.600 57.600 59.336 -1.736 RESID 44 (E): CB 30.200 30.200 30.141 0.059 RESID 45 (D): N 118.300 118.300 118.045 0.255 RESID 45 (D): HA 4.480 4.480 4.190 0.290 RESID 45 (D): C 175.900 175.900 177.868 -1.968 RESID 45 (D): CA 56.000 56.000 56.227 -0.227 RESID 45 (D): CB 40.200 40.200 40.074 0.126 RESID 46 (E): N 118.200 118.200 117.488 0.712 RESID 46 (E): HA 4.460 4.460 4.180 0.280 RESID 46 (E): C 175.200 175.200 176.980 -1.780 RESID 46 (E): CA 56.600 56.600 56.614 -0.014 RESID 46 (E): CB 30.800 30.800 30.346 0.454 RESID 47 (G): N 106.400 106.400 108.404 -2.004 RESID 47 (G): CA 43.600 43.600 44.465 -0.865 RESID 48 (P): HA 4.590 4.590 4.776 -0.186 RESID 48 (P): C 173.400 173.400 176.061 -2.661 RESID 48 (P): CA 63.100 63.100 63.473 -0.373 RESID 48 (P): CB 29.100 29.100 31.060 -1.960 RESID 49 (V): N 121.900 121.900 117.309 4.591 RESID 49 (V): HA 4.610 4.610 4.668 -0.058 RESID 49 (V): C 175.100 175.100 174.999 0.101 RESID 49 (V): CA 59.300 59.300 58.835 0.465 RESID 49 (V): CB 35.500 35.500 35.307 0.193 RESID 50 (V): N 121.700 121.700 123.619 -1.919 RESID 50 (V): HA 3.300 3.300 3.782 -0.482 RESID 50 (V): C 177.400 177.400 177.036 0.364 RESID 50 (V): CA 66.200 66.200 63.989 2.211 RESID 50 (V): CB 31.300 31.300 30.966 0.334 RESID 51 (G): N 115.800 115.800 116.220 -0.420 RESID 51 (G): C 174.200 174.200 173.939 0.261 RESID 51 (G): CA 44.600 44.600 44.461 0.140 RESID 52 (A): N 123.000 123.000 124.321 -1.321 RESID 52 (A): HA 4.550 4.550 4.061 0.489 RESID 52 (A): C 177.300 177.300 175.734 1.566 RESID 52 (A): CA 52.800 52.800 52.138 0.662 RESID 52 (A): CB 23.100 23.100 19.999 3.101 RESID 53 (H): N 115.900 115.900 121.646 -5.746 RESID 53 (H): HA 6.020 6.020 5.024 0.996 RESID 53 (H): C 174.200 174.200 174.375 -0.175 RESID 53 (H): CA 55.200 55.200 55.169 0.031 RESID 53 (H): CB 32.100 32.100 30.779 1.321 RESID 54 (F): N 115.800 115.800 123.966 -8.166 RESID 54 (F): HA 5.150 5.150 5.599 -0.449 RESID 54 (F): C 172.600 172.600 175.463 -2.863 RESID 54 (F): CA 55.500 55.500 55.955 -0.455 RESID 54 (F): CB 41.700 41.700 40.523 1.177 RESID 55 (T): N 118.300 118.300 116.582 1.718 RESID 55 (T): HA 4.770 4.770 4.966 -0.196 RESID 55 (T): C 171.800 171.800 174.666 -2.866 RESID 55 (T): CA 61.000 61.000 60.673 0.327 RESID 55 (T): CB 70.200 70.200 69.564 0.636 RESID 56 (G): N 110.500 110.500 113.189 -2.689 RESID 56 (G): C 171.100 171.100 173.103 -2.003 RESID 56 (G): CA 44.300 44.300 44.129 0.171 RESID 57 (R): N 123.800 123.800 127.377 -3.577 RESID 57 (R): HA 4.660 4.660 4.536 0.124 RESID 57 (R): C 172.900 172.900 174.768 -1.868 RESID 57 (R): CA 55.300 55.300 54.084 1.216 RESID 57 (R): CB 32.500 32.500 30.870 1.630 RESID 58 (N): N 127.200 127.200 125.156 2.044 RESID 58 (N): HA 5.060 5.060 5.678 -0.618 RESID 58 (N): C 173.100 173.100 173.479 -0.379 RESID 58 (N): CA 51.900 51.900 52.481 -0.581 RESID 58 (N): CB 38.800 38.800 42.040 -3.240 RESID 59 (V): N 121.400 121.400 122.690 -1.290 RESID 59 (V): HA 4.680 4.680 4.563 0.117 RESID 59 (V): C 175.100 175.100 174.340 0.760 RESID 59 (V): CA 62.400 62.400 59.925 2.475 RESID 59 (V): CB 35.800 35.800 34.790 1.010 RESID 60 (T): N 118.000 118.000 121.916 -3.916 RESID 60 (T): HA 5.000 5.000 5.034 -0.034 RESID 60 (T): CA 58.900 58.900 59.107 -0.207 RESID 60 (T): CB 70.200 70.200 69.541 0.659 RESID 61 (P): HA 4.280 4.280 4.369 -0.089 RESID 61 (P): C 177.700 177.700 177.087 0.613 RESID 61 (P): CA 65.500 65.500 64.378 1.122 RESID 61 (P): CB 31.800 31.800 32.057 -0.257 RESID 62 (E): N 111.700 111.700 117.797 -6.097 RESID 62 (E): HA 4.280 4.280 4.335 -0.055 RESID 62 (E): C 176.500 176.500 176.969 -0.469 RESID 62 (E): CA 57.600 57.600 57.258 0.342 RESID 62 (E): CB 31.000 31.000 30.081 0.919 RESID 63 (R): N 118.000 118.000 117.402 0.598 RESID 63 (R): HA 4.690 4.690 4.803 -0.113 RESID 63 (R): C 174.000 174.000 174.278 -0.278 RESID 63 (R): CA 56.700 56.700 55.370 1.330 RESID 63 (R): CB 33.700 33.700 34.794 -1.093 RESID 64 (T): N 120.700 120.700 116.155 4.545 RESID 64 (T): HA 5.780 5.780 5.169 0.611 RESID 64 (T): C 174.000 174.000 172.901 1.099 RESID 64 (T): CA 61.600 61.600 60.712 0.888 RESID 64 (T): CB 71.700 71.700 70.714 0.986 RESID 65 (W): N 128.000 128.000 127.687 0.313 RESID 65 (W): HA 5.170 5.170 4.853 0.317 RESID 65 (W): C 172.800 172.800 174.110 -1.310 RESID 65 (W): CA 57.300 57.300 57.220 0.080 RESID 65 (W): CB 32.900 32.900 33.237 -0.337 RESID 66 (E): N 120.800 120.800 119.544 1.256 RESID 66 (E): HA 5.590 5.590 4.857 0.733 RESID 66 (E): C 177.300 177.300 175.230 2.070 RESID 66 (E): CA 54.200 54.200 54.517 -0.317 RESID 66 (E): CB 32.700 32.700 31.517 1.183 RESID 67 (T): N 113.700 113.700 111.557 2.143 RESID 67 (T): HA 4.750 4.750 4.690 0.060 RESID 67 (T): C 173.300 173.300 174.245 -0.945 RESID 67 (T): CA 59.500 59.500 60.775 -1.275 RESID 67 (T): CB 71.500 71.500 70.576 0.924 RESID 68 (R): N 125.300 125.300 126.533 -1.233 RESID 68 (R): HA 4.860 4.860 4.999 -0.139 RESID 68 (R): C 175.700 175.700 174.910 0.790 RESID 68 (R): CA 55.000 55.000 54.319 0.681 RESID 68 (R): CB 31.700 31.700 31.128 0.572 RESID 69 (S): N 122.000 122.000 118.484 3.516 RESID 69 (S): HA 5.570 5.570 5.226 0.344 RESID 69 (S): C 172.200 172.200 172.712 -0.512 RESID 69 (S): CA 58.000 58.000 58.154 -0.154 RESID 69 (S): CB 66.700 66.700 66.689 0.011 RESID 70 (E): N 121.900 121.900 127.002 -5.102 RESID 70 (E): HA 5.200 5.200 5.037 0.163 RESID 70 (E): C 176.000 176.000 176.087 -0.087 RESID 70 (E): CA 53.600 53.600 54.364 -0.764 RESID 70 (E): CB 34.700 34.700 32.442 2.258 RESID 71 (V): N 126.600 126.600 127.909 -1.309 RESID 71 (V): HA 4.250 4.250 4.125 0.125 RESID 71 (V): C 177.600 177.600 176.505 1.095 RESID 71 (V): CA 64.800 64.800 63.537 1.263 RESID 71 (V): CB 32.200 32.200 31.224 0.976 RESID 72 (I): N 123.200 123.200 126.098 -2.898 RESID 72 (I): HA 4.730 4.730 4.290 0.440 RESID 72 (I): C 175.200 175.200 175.852 -0.652 RESID 72 (I): CA 62.000 62.000 62.637 -0.637 RESID 72 (I): CB 39.600 39.600 38.800 0.800 RESID 73 (V): N 121.700 121.700 119.144 2.556 RESID 73 (V): HA 4.200 4.200 4.342 -0.142 RESID 73 (V): C 172.000 172.000 173.342 -1.342 RESID 73 (V): CA 62.100 62.100 61.023 1.077 RESID 73 (V): CB 34.700 34.700 34.656 0.045 RESID 74 (A): N 131.100 131.100 130.573 0.527 RESID 74 (A): HA 5.320 5.320 4.468 0.852 RESID 74 (A): C 174.900 174.900 175.620 -0.720 RESID 74 (A): CA 52.700 52.700 51.072 1.628 RESID 74 (A): CB 18.300 18.300 20.287 -1.987 RESID 75 (E): N 126.100 126.100 123.752 2.348 RESID 75 (E): HA 4.970 4.970 4.948 0.022 RESID 75 (E): CA 52.100 52.100 53.535 -1.435 RESID 75 (E): CB 31.300 31.300 31.514 -0.214 RESID 76 (P): HA 2.620 2.620 4.348 -1.728 RESID 76 (P): CA 63.900 63.900 64.778 -0.877 RESID 76 (P): CB 31.900 31.900 31.704 0.196 RESID 77 (N): HA 3.760 3.760 4.665 -0.905 RESID 77 (N): C 172.700 172.700 174.302 -1.602 RESID 77 (N): CA 55.100 55.100 52.397 2.703 RESID 77 (N): CB 36.900 36.900 38.848 -1.948 RESID 78 (R): N 115.300 115.300 117.545 -2.245 RESID 78 (R): HA 4.900 4.900 4.994 -0.094 RESID 78 (R): C 176.000 176.000 174.730 1.270 RESID 78 (R): CA 58.300 58.300 56.582 1.718 RESID 78 (R): CB 34.000 34.000 33.158 0.842 RESID 79 (C): N 117.700 117.700 118.739 -1.039 RESID 79 (C): HA 5.670 5.670 5.068 0.602 RESID 79 (C): C 172.200 172.200 172.562 -0.362 RESID 79 (C): CA 58.200 58.200 58.531 -0.331 RESID 79 (C): CB 29.500 29.500 28.712 0.787 RESID 80 (F): N 129.500 129.500 130.046 -0.546 RESID 80 (F): HA 5.520 5.520 5.291 0.229 RESID 80 (F): C 173.400 173.400 173.816 -0.416 RESID 80 (F): CA 57.900 57.900 56.563 1.337 RESID 80 (F): CB 43.800 43.800 42.566 1.234 RESID 81 (G): N 114.500 114.500 114.183 0.317 RESID 81 (G): C 171.900 171.900 171.706 0.194 RESID 81 (G): CA 46.600 46.600 44.652 1.948 RESID 82 (W): N 121.700 121.700 120.802 0.898 RESID 82 (W): HA 5.790 5.790 5.549 0.241 RESID 82 (W): C 171.500 171.500 173.833 -2.333 RESID 82 (W): CA 57.400 57.400 53.988 3.412 RESID 82 (W): CB 33.900 33.900 31.726 2.174 RESID 83 (S): N 113.600 113.600 115.360 -1.760 RESID 83 (S): HA 5.680 5.680 5.089 0.591 RESID 83 (S): C 174.500 174.500 173.682 0.818 RESID 83 (S): CA 54.800 54.800 57.330 -2.530 RESID 83 (S): CB 66.700 66.700 65.007 1.694 RESID 84 (V): N 125.400 125.400 125.903 -0.503 RESID 84 (V): HA 4.850 4.850 4.190 0.660 RESID 84 (V): C 176.500 176.500 176.734 -0.234 RESID 84 (V): CA 61.400 61.400 62.680 -1.280 RESID 84 (V): CB 34.600 34.600 32.351 2.249 RESID 85 (T): N 120.300 120.300 123.591 -3.291 RESID 85 (T): HA 3.720 3.720 3.955 -0.235 RESID 85 (T): C 173.500 173.500 173.985 -0.485 RESID 85 (T): CA 62.900 62.900 63.898 -0.998 RESID 85 (T): CB 66.600 66.600 67.296 -0.696 RESID 86 (D): N 119.000 119.000 120.794 -1.794 RESID 86 (D): HA 4.220 4.220 4.281 -0.061 RESID 86 (D): C 177.100 177.100 175.939 1.161 RESID 86 (D): CA 54.700 54.700 57.205 -2.505 RESID 86 (D): CB 39.700 39.700 39.828 -0.128 RESID 87 (G): N 103.400 103.400 106.473 -3.073 RESID 87 (G): C 175.000 175.000 173.093 1.907 RESID 87 (G): CA 45.600 45.600 44.865 0.734 RESID 88 (N): N 122.300 122.300 119.232 3.068 RESID 88 (N): HA 4.110 4.110 4.577 -0.467 RESID 88 (N): C 174.500 174.500 175.155 -0.655 RESID 88 (N): CA 55.600 55.600 55.569 0.031 RESID 88 (N): CB 38.200 38.200 40.045 -1.845 RESID 89 (V): N 115.700 115.700 116.887 -1.187 RESID 89 (V): HA 4.830 4.830 4.609 0.221 RESID 89 (V): C 174.700 174.700 174.483 0.217 RESID 89 (V): CA 59.600 59.600 61.113 -1.513 RESID 89 (V): CB 37.000 37.000 34.807 2.193 RESID 90 (K): N 123.600 123.600 122.723 0.877 RESID 90 (K): HA 5.010 5.010 4.834 0.176 RESID 90 (K): C 174.100 174.100 174.000 0.100 RESID 90 (K): CA 54.900 54.900 55.256 -0.356 RESID 90 (K): CB 36.300 36.300 36.091 0.209 RESID 91 (W): N 124.600 124.600 125.565 -0.965 RESID 91 (W): HA 5.100 5.100 4.952 0.148 RESID 91 (W): C 174.600 174.600 174.684 -0.084 RESID 91 (W): CA 54.900 54.900 55.581 -0.681 RESID 91 (W): CB 30.800 30.800 32.390 -1.590 RESID 92 (I): N 118.000 118.000 120.591 -2.591 RESID 92 (I): HA 4.560 4.560 4.166 0.394 RESID 92 (I): C 176.300 176.300 174.084 2.216 RESID 92 (I): CA 60.800 60.800 60.638 0.162 RESID 92 (I): CB 42.100 42.100 40.720 1.380 RESID 93 (Y): N 127.700 127.700 128.214 -0.514 RESID 93 (Y): HA 5.850 5.850 4.877 0.973 RESID 93 (Y): C 175.300 175.300 175.538 -0.238 RESID 93 (Y): CA 57.100 57.100 57.257 -0.157 RESID 93 (Y): CB 40.800 40.800 38.273 2.527 RESID 94 (S): N 117.900 117.900 118.808 -0.908 RESID 94 (S): HA 5.510 5.510 5.042 0.468 RESID 94 (S): C 172.700 172.700 173.724 -1.024 RESID 94 (S): CA 57.300 57.300 58.100 -0.800 RESID 94 (S): CB 65.600 65.600 64.443 1.157 RESID 95 (M): N 119.600 119.600 118.751 0.849 RESID 95 (M): HA 5.840 5.840 5.365 0.475 RESID 95 (M): C 173.800 173.800 174.158 -0.358 RESID 95 (M): CA 54.200 54.200 55.091 -0.891 RESID 95 (M): CB 37.400 37.400 36.773 0.627 RESID 96 (E): N 119.100 119.100 123.280 -4.180 RESID 96 (E): HA 4.970 4.970 4.944 0.026 RESID 96 (E): CA 52.900 52.900 53.105 -0.205 RESID 96 (E): CB 33.000 33.000 31.132 1.868 RESID 97 (P): HA 4.820 4.820 4.371 0.449 RESID 97 (P): C 176.300 176.300 175.976 0.324 RESID 97 (P): CA 63.100 63.100 63.061 0.039 RESID 97 (P): CB 32.700 32.700 31.418 1.282 RESID 98 (L): N 122.900 122.900 125.814 -2.914 RESID 98 (L): HA 4.530 4.530 4.582 -0.052 RESID 98 (L): C 176.200 176.200 177.601 -1.401 RESID 98 (L): CA 54.200 54.200 53.381 0.819 RESID 98 (L): CB 44.100 44.100 43.199 0.901 RESID 99 (E): N 124.700 124.700 119.740 4.960 RESID 99 (E): HA 3.860 3.860 4.202 -0.342 RESID 99 (E): C 176.900 176.900 177.354 -0.454 RESID 99 (E): CA 59.500 59.500 58.360 1.140 RESID 99 (E): CB 28.000 28.000 29.923 -1.923 RESID 100 (E): N 118.200 118.200 118.509 -0.309 RESID 100 (E): HA 4.430 4.430 4.362 0.068 RESID 100 (E): C 176.200 176.200 176.530 -0.330 RESID 100 (E): CA 56.400 56.400 56.300 0.100 RESID 100 (E): CB 29.900 29.900 30.129 -0.229 RESID 101 (G): N 110.100 110.100 106.046 4.054 RESID 101 (G): C 174.100 174.100 172.970 1.130 RESID 101 (G): CA 45.000 45.000 45.381 -0.381 RESID 102 (T): N 120.200 120.200 116.237 3.963 RESID 102 (T): HA 4.850 4.850 5.117 -0.267 RESID 102 (T): C 172.700 172.700 173.683 -0.983 RESID 102 (T): CA 63.700 63.700 62.118 1.581 RESID 102 (T): CB 73.600 73.600 72.381 1.219 RESID 103 (V): N 125.600 125.600 128.112 -2.512 RESID 103 (V): HA 4.910 4.910 4.486 0.424 RESID 103 (V): C 175.000 175.000 175.361 -0.361 RESID 103 (V): CA 61.300 61.300 62.205 -0.905 RESID 103 (V): CB 32.700 32.700 31.441 1.259 RESID 104 (L): N 133.900 133.900 130.994 2.906 RESID 104 (L): HA 5.140 5.140 4.897 0.243 RESID 104 (L): C 173.800 173.800 175.542 -1.742 RESID 104 (L): CA 53.300 53.300 54.150 -0.850 RESID 104 (L): CB 46.100 46.100 43.628 2.472 RESID 105 (T): N 124.400 124.400 122.862 1.538 RESID 105 (T): HA 5.210 5.210 5.068 0.142 RESID 105 (T): C 173.500 173.500 172.779 0.721 RESID 105 (T): CA 61.500 61.500 61.837 -0.336 RESID 105 (T): CB 71.100 71.100 70.678 0.422 RESID 106 (E): N 126.900 126.900 127.551 -0.651 RESID 106 (E): HA 5.360 5.360 4.946 0.414 RESID 106 (E): C 173.400 173.400 175.134 -1.734 RESID 106 (E): CA 54.400 54.400 54.349 0.051 RESID 106 (E): CB 32.000 32.000 32.250 -0.250 RESID 107 (S): N 120.800 120.800 122.116 -1.316 RESID 107 (S): HA 5.470 5.470 5.041 0.429 RESID 107 (S): C 171.600 171.600 173.139 -1.539 RESID 107 (S): CA 56.000 56.000 57.389 -1.389 RESID 107 (S): CB 66.700 66.700 64.063 2.637 RESID 108 (W): N 124.600 124.600 128.546 -3.946 RESID 108 (W): HA 4.680 4.680 4.929 -0.249 RESID 108 (W): C 175.000 175.000 174.463 0.537 RESID 108 (W): CA 55.900 55.900 55.999 -0.099 RESID 108 (W): CB 33.600 33.600 32.655 0.945 RESID 109 (E): N 127.200 127.200 124.267 2.933 RESID 109 (E): HA 4.500 4.500 4.272 0.228 RESID 109 (E): C 172.300 172.300 173.210 -0.910 RESID 109 (E): CA 54.100 54.100 54.388 -0.288 RESID 109 (E): CB 32.900 32.900 33.834 -0.934 RESID 110 (F): N 129.400 129.400 127.352 2.048 RESID 110 (F): HA 4.690 4.690 4.563 0.127 RESID 110 (F): C 177.100 177.100 175.060 2.040 RESID 110 (F): CA 54.000 54.000 55.721 -1.721 RESID 110 (F): CB 38.500 38.500 39.115 -0.615 RESID 111 (T): N 117.800 117.800 123.629 -5.829 RESID 111 (T): HA 4.510 4.510 4.306 0.204 RESID 111 (T): CA 61.800 61.800 60.843 0.957 RESID 111 (T): CB 66.100 66.100 68.798 -2.698 RESID 113 (K): HA 3.990 3.990 3.949 0.041 RESID 113 (K): C 179.200 179.200 178.528 0.672 RESID 114 (G): N 110.100 110.100 105.619 4.481 RESID 114 (G): CA 47.100 47.100 45.944 1.156 RESID 115 (Q): N 121.100 121.100 122.126 -1.026 RESID 115 (Q): HA 4.010 4.010 4.250 -0.240 RESID 115 (Q): C 178.000 178.000 178.044 -0.044 RESID 115 (Q): CA 59.900 59.900 58.882 1.018 RESID 115 (Q): CB 29.400 29.400 28.474 0.926 RESID 116 (R): HA 4.140 4.140 4.210 -0.070 RESID 116 (R): C 177.900 177.900 178.507 -0.607 RESID 116 (R): CA 59.500 59.500 59.193 0.307 RESID 116 (R): CB 30.000 30.000 29.837 0.163 RESID 117 (F): N 120.800 120.800 120.093 0.707 RESID 117 (F): HA 4.470 4.470 4.251 0.219 RESID 117 (F): C 178.100 178.100 177.140 0.960 RESID 117 (F): CA 61.200 61.200 61.614 -0.414 RESID 117 (F): CB 39.000 39.000 39.125 -0.125 RESID 118 (F): N 119.600 119.600 118.749 0.851 RESID 118 (F): HA 4.230 4.230 4.247 -0.017 RESID 118 (F): C 178.500 178.500 176.978 1.522 RESID 118 (F): CA 62.300 62.300 60.558 1.742 RESID 118 (F): CB 39.200 39.200 39.463 -0.263 RESID 119 (H): N 120.900 120.900 120.497 0.403 RESID 119 (H): HA 4.620 4.620 4.233 0.387 RESID 119 (H): C 178.500 178.500 177.148 1.352 RESID 119 (H): CA 59.900 59.900 60.503 -0.603 RESID 119 (H): CB 29.700 29.700 30.203 -0.503 RESID 120 (D): N 120.400 120.400 118.774 1.626 RESID 120 (D): HA 4.330 4.330 4.334 -0.004 RESID 120 (D): C 177.500 177.500 177.436 0.064 RESID 120 (D): CA 57.200 57.200 55.936 1.264 RESID 120 (D): CB 40.500 40.500 40.540 -0.040 RESID 121 (K): N 118.100 118.100 118.890 -0.790 RESID 121 (K): HA 3.810 3.810 3.972 -0.162 RESID 121 (K): C 178.200 178.200 178.167 0.033 RESID 121 (K): CA 58.100 58.100 58.217 -0.117 RESID 121 (K): CB 33.200 33.200 32.787 0.413 RESID 122 (F): N 112.800 112.800 117.252 -4.452 RESID 122 (F): HA 4.680 4.680 4.115 0.565 RESID 122 (F): C 177.600 177.600 177.352 0.248 RESID 122 (F): CA 58.100 58.100 59.566 -1.466 RESID 122 (F): CB 40.000 40.000 40.117 -0.117 RESID 123 (G): N 112.200 112.200 106.019 6.181 RESID 123 (G): CA 47.300 47.300 46.273 1.027 RESID 124 (D): HA 4.580 4.580 4.478 0.102 RESID 124 (D): C 177.700 177.700 177.942 -0.242 RESID 124 (D): CA 56.800 56.800 56.488 0.312 RESID 124 (D): CB 40.100 40.100 41.416 -1.316 RESID 125 (K): N 118.400 118.400 118.863 -0.463 RESID 125 (K): HA 4.670 4.670 4.374 0.296 RESID 125 (K): C 177.100 177.100 177.220 -0.120 RESID 125 (K): CA 56.000 56.000 57.033 -1.033 RESID 125 (K): CB 32.300 32.300 31.372 0.928 RESID 126 (S): N 116.600 116.600 115.815 0.785 RESID 126 (S): HA 3.830 3.830 4.683 -0.853 RESID 126 (S): C 175.700 175.700 176.017 -0.317 RESID 126 (S): CA 62.700 62.700 61.455 1.246 RESID 126 (S): CB 63.000 63.000 62.743 0.257 RESID 127 (I): N 122.300 122.300 122.020 0.280 RESID 127 (I): HA 3.810 3.810 3.831 -0.021 RESID 127 (I): C 178.500 178.500 177.587 0.913 RESID 127 (I): CA 65.000 65.000 62.961 2.039 RESID 127 (I): CB 36.800 36.800 36.886 -0.086 RESID 128 (E): N 120.500 120.500 120.082 0.418 RESID 128 (E): HA 4.100 4.100 3.902 0.198 RESID 128 (E): C 179.400 179.400 178.673 0.727 RESID 128 (E): CA 59.300 59.300 60.025 -0.725 RESID 128 (E): CB 29.700 29.700 29.249 0.451 RESID 129 (E): N 118.800 118.800 119.317 -0.517 RESID 129 (E): HA 3.910 3.910 3.963 -0.053 RESID 129 (E): C 179.900 179.900 179.207 0.693 RESID 129 (E): CA 59.000 59.000 59.273 -0.273 RESID 129 (E): CB 29.200 29.200 29.384 -0.184 RESID 130 (I): N 122.700 122.700 115.760 6.940 RESID 130 (I): HA 3.480 3.480 4.067 -0.587 RESID 130 (I): C 177.600 177.600 178.264 -0.664 RESID 130 (I): CA 66.400 66.400 63.900 2.500 RESID 130 (I): CB 38.300 38.300 37.607 0.693 RESID 131 (E): N 120.100 120.100 122.131 -2.031 RESID 131 (E): HA 4.390 4.390 4.015 0.375 RESID 131 (E): C 178.800 178.800 179.008 -0.208 RESID 131 (E): CA 58.600 58.600 59.799 -1.199 RESID 131 (E): CB 28.900 28.900 28.978 -0.078 RESID 132 (K): N 118.300 118.300 119.396 -1.096 RESID 132 (K): HA 3.960 3.960 3.955 0.005 RESID 132 (K): C 180.400 180.400 179.544 0.856 RESID 132 (K): CA 60.300 60.300 59.558 0.742 RESID 132 (K): CB 32.700 32.700 32.307 0.393 RESID 133 (R): N 118.400 118.400 118.152 0.248 RESID 133 (R): HA 4.060 4.060 3.995 0.065 RESID 133 (R): C 178.600 178.600 178.611 -0.011 RESID 133 (R): CA 58.000 58.000 59.035 -1.036 RESID 133 (R): CB 29.400 29.400 30.212 -0.812 RESID 134 (R): N 122.500 122.500 120.635 1.865 RESID 134 (R): HA 3.610 3.610 4.052 -0.442 RESID 134 (R): C 177.600 177.600 178.218 -0.618 RESID 134 (R): CA 59.400 59.400 59.381 0.019 RESID 134 (R): CB 31.000 31.000 30.178 0.822 RESID 135 (L): N 118.200 118.200 119.307 -1.107 RESID 135 (L): HA 3.810 3.810 3.892 -0.082 RESID 135 (L): C 179.700 179.700 178.619 1.081 RESID 135 (L): CA 57.700 57.700 57.773 -0.073 RESID 135 (L): CB 41.400 41.400 41.737 -0.337 RESID 136 (A): N 120.400 120.400 119.914 0.486 RESID 136 (A): HA 4.030 4.030 3.921 0.109 RESID 136 (A): C 180.500 180.500 178.378 2.122 RESID 136 (A): CA 54.700 54.700 54.448 0.252 RESID 136 (A): CB 18.100 18.100 17.866 0.234 RESID 137 (A): N 123.200 123.200 120.549 2.651 RESID 137 (A): HA 3.900 3.900 3.545 0.355 RESID 137 (A): C 178.700 178.700 178.984 -0.284 RESID 137 (A): CA 55.300 55.300 54.142 1.157 RESID 137 (A): CB 15.800 15.800 18.100 -2.300 RESID 138 (I): N 115.400 115.400 117.758 -2.358 RESID 138 (I): HA 2.830 2.830 3.406 -0.576 RESID 138 (I): C 177.800 177.800 177.742 0.058 RESID 138 (I): CA 64.200 64.200 64.322 -0.122 RESID 138 (I): CB 37.400 37.400 37.509 -0.109 RESID 139 (T): N 109.500 109.500 115.664 -6.164 RESID 139 (T): HA 4.150 4.150 4.143 0.007 RESID 139 (T): C 177.300 177.300 176.191 1.109 RESID 139 (T): CA 64.000 64.000 66.655 -2.655 RESID 139 (T): CB 69.600 69.600 68.904 0.696 RESID 140 (G): N 110.800 110.800 110.024 0.776 RESID 140 (G): C 176.700 176.700 176.221 0.479 RESID 140 (G): CA 46.800 46.800 46.828 -0.028 RESID 141 (I): N 122.700 122.700 122.571 0.129 RESID 141 (I): HA 4.160 4.160 3.934 0.226 RESID 141 (I): CA 68.300 68.300 66.593 1.707 RESID 141 (I): CB 36.300 36.300 35.492 0.808 RESID 142 (P): HA 4.350 4.350 4.146 0.204 RESID 142 (P): C 179.300 179.300 179.152 0.148 RESID 142 (P): CA 66.700 66.700 66.251 0.449 RESID 142 (P): CB 31.200 31.200 31.010 0.190 RESID 143 (E): N 113.900 113.900 117.232 -3.332 RESID 143 (E): HA 4.170 4.170 4.022 0.148 RESID 143 (E): C 179.600 179.600 179.389 0.211 RESID 143 (E): CA 59.300 59.300 59.362 -0.062 RESID 143 (E): CB 30.000 30.000 28.866 1.134 RESID 144 (T): N 119.900 119.900 117.490 2.410 RESID 144 (T): HA 4.290 4.290 4.106 0.184 RESID 144 (T): C 175.800 175.800 176.770 -0.970 RESID 144 (T): CA 67.000 67.000 66.678 0.322 RESID 144 (T): CB 69.500 69.500 68.594 0.906 RESID 145 (L): N 120.300 120.300 121.253 -0.953 RESID 145 (L): HA 3.910 3.910 4.074 -0.164 RESID 145 (L): C 178.700 178.700 178.596 0.104 RESID 145 (L): CA 58.600 58.600 57.970 0.630 RESID 145 (L): CB 40.500 40.500 40.571 -0.071 RESID 146 (V): N 117.600 117.600 118.889 -1.289 RESID 146 (V): HA 3.680 3.680 3.775 -0.095 RESID 146 (V): C 177.700 177.700 178.534 -0.834 RESID 146 (V): CA 66.100 66.100 65.636 0.464 RESID 146 (V): CB 32.000 32.000 30.517 1.484 RESID 147 (A): N 123.600 123.600 123.305 0.295 RESID 147 (A): HA 4.230 4.230 4.037 0.193 RESID 147 (A): C 180.400 180.400 179.895 0.505 RESID 147 (A): CA 55.600 55.600 55.402 0.198 RESID 147 (A): CB 18.800 18.800 18.155 0.645 RESID 148 (I): N 119.600 119.600 119.393 0.207 RESID 148 (I): HA 3.310 3.310 3.603 -0.293 RESID 148 (I): C 177.100 177.100 177.990 -0.890 RESID 148 (I): CA 66.300 66.300 65.391 0.909 RESID 148 (I): CB 38.200 38.200 37.867 0.333 RESID 149 (Q): N 119.200 119.200 119.442 -0.242 RESID 149 (Q): HA 3.670 3.670 3.858 -0.188 RESID 149 (Q): C 178.000 178.000 178.156 -0.156 RESID 149 (Q): CA 60.100 60.100 59.461 0.639 RESID 149 (Q): CB 29.600 29.600 28.722 0.878 RESID 150 (R): N 120.500 120.500 120.043 0.457 RESID 150 (R): HA 4.050 4.050 4.365 -0.315 RESID 150 (R): C 179.000 179.000 178.842 0.158 RESID 150 (R): CA 59.300 59.300 58.204 1.096 RESID 150 (R): CB 30.000 30.000 29.755 0.246 RESID 151 (I): N 119.100 119.100 120.385 -1.285 RESID 151 (I): HA 3.650 3.650 3.773 -0.123 RESID 151 (I): C 178.500 178.500 177.022 1.478 RESID 151 (I): CA 65.300 65.300 64.257 1.043 RESID 151 (I): CB 39.000 39.000 37.908 1.092 RESID 152 (L): N 117.100 117.100 120.289 -3.189 RESID 152 (L): HA 4.080 4.080 3.851 0.229 RESID 152 (L): C 178.700 178.700 178.937 -0.237 RESID 152 (L): CA 57.000 57.000 58.157 -1.157 RESID 152 (L): CB 42.900 42.900 41.675 1.225 RESID 153 (E): N 117.800 117.800 119.150 -1.350 RESID 153 (E): HA 4.170 4.170 3.962 0.208 RESID 153 (E): C 178.300 178.300 179.311 -1.011 RESID 153 (E): CA 58.700 58.700 59.482 -0.782 RESID 153 (E): CB 29.300 29.300 29.587 -0.287 RESID 154 (V): N 119.500 119.500 119.821 -0.321 RESID 154 (V): HA 4.000 4.000 3.710 0.290 RESID 154 (V): C 177.500 177.500 178.699 -1.199 RESID 154 (V): CA 64.700 64.700 66.313 -1.613 RESID 154 (V): CB 32.200 32.200 31.781 0.419 RESID 155 (E): N 121.300 121.300 119.197 2.103 RESID 155 (E): HA 4.180 4.180 4.180 0.000 RESID 155 (E): C 177.600 177.600 179.518 -1.918 RESID 155 (E): CA 58.000 58.000 58.385 -0.385 RESID 155 (E): CB 29.700 29.700 29.156 0.544 RESID 156 (L): N 120.800 120.800 118.498 2.302 RESID 156 (L): HA 4.230 4.230 4.190 0.040 RESID 156 (L): C 178.000 178.000 177.511 0.489 RESID 156 (L): CA 56.200 56.200 57.141 -0.941 RESID 156 (L): CB 42.300 42.300 42.197 0.103 RESID 157 (E): N 119.700 119.700 112.593 7.107 RESID 157 (E): HA 4.130 4.130 4.452 -0.322 RESID 157 (E): C 177.000 177.000 176.402 0.598 RESID 157 (E): CA 57.400 57.400 55.387 2.013 RESID 157 (E): CB 29.800 29.800 29.676 0.124 RESID 158 (H): N 117.700 117.700 120.411 -2.711 RESID 158 (H): HA 4.630 4.630 4.378 0.252 RESID 158 (H): C 173.900 173.900 174.551 -0.651 RESID 158 (H): CA 56.000 56.000 57.157 -1.157 RESID 158 (H): CB 30.000 30.000 30.068 -0.068 RESID 159 (H): N 125.200 125.200 117.011 8.189 RESID 159 (H): HA 4.440 4.440 4.561 -0.121 RESID 159 (H): CA 57.300 57.300 55.497 1.803 RESID 159 (H): CB 28.800 28.800 27.426 1.374 N HA C CA CB H RESID 3 (K): ----- 0.335 -0.098 -0.228 1.664 ----- RESID 4 (S): -2.220 0.220 0.556 -1.349 1.624 ----- RESID 5 (L): 6.081 0.269 0.532 -0.145 -0.444 ----- RESID 6 (T): -5.926 0.957 1.739 -2.065 3.223 ----- RESID 7 (F): -4.764 -0.111 -1.661 2.772 0.094 ----- RESID 8 (E): 1.504 0.187 -2.203 0.184 -0.130 ----- RESID 9 (D): -1.965 -0.064 -0.370 -0.545 1.044 ----- RESID 10 (S): -4.324 0.309 -0.329 0.405 2.422 ----- RESID 11 (I): -2.550 0.101 -2.061 0.149 1.376 ----- RESID 12 (N): -1.639 0.513 0.080 -0.827 -0.115 ----- RESID 13 (I): -1.703 0.132 -0.197 0.050 1.367 ----- RESID 14 (A): 7.276 0.191 -1.307 -0.055 -1.321 ----- RESID 15 (A): -0.941 -0.008 ----- 0.523 0.879 ----- RESID 16 (P): ----- 0.011 1.969 -0.652 0.274 ----- RESID 17 (I): 0.543 0.251 -0.936 1.419 0.585 ----- RESID 18 (N): -0.545 0.341 1.388 -0.504 -0.821 ----- RESID 19 (Q): 2.469 -0.209 0.422 0.302 -0.788 ----- RESID 20 (V): -1.999 -0.198 -0.458 -1.033 -0.671 ----- RESID 21 (Y): -1.895 -0.445 0.297 1.113 0.290 ----- RESID 22 (A): -0.352 -0.209 -0.673 0.089 -0.017 ----- RESID 23 (L): -0.386 0.065 -1.273 1.828 1.272 ----- RESID 24 (V): 10.013 -0.371 -1.360 -0.372 -1.567 ----- RESID 25 (S): -9.217 -1.614 ----- 0.155 1.315 ----- RESID 26 (D): ----- 0.271 -1.495 -1.283 -2.901 ----- RESID 27 (I): 2.934 -0.534 2.299 -1.314 -1.194 ----- RESID 28 (T): 4.368 0.187 2.763 1.765 0.132 ----- RESID 29 (R): 0.630 0.128 ----- -1.972 -0.175 ----- RESID 30 (T): ----- 1.243 0.227 4.305 -0.221 ----- RESID 31 (G): -8.647 ----- 1.303 1.065 ----- ----- RESID 32 (E): -3.780 -0.184 1.009 1.887 0.779 ----- RESID 33 (W): -9.908 0.668 -1.131 -1.243 2.728 ----- RESID 34 (S): 4.161 0.127 ----- -1.544 -0.944 ----- RESID 35 (P): ----- -0.211 0.302 1.883 1.342 ----- RESID 36 (V): -0.358 -0.196 -1.420 -0.646 0.985 ----- RESID 37 (C): 0.795 0.048 -0.729 -0.552 0.204 ----- RESID 38 (E): 3.386 0.046 0.265 -0.178 1.443 ----- RESID 39 (K): -2.165 0.050 -0.570 0.345 1.883 ----- RESID 40 (C): 2.542 -0.081 -1.340 0.408 -0.154 ----- RESID 41 (W): -2.804 -0.140 -1.070 0.366 1.822 ----- RESID 42 (W): 0.475 0.521 2.600 3.847 2.276 ----- RESID 43 (D): -2.034 0.328 -1.069 -0.921 -0.661 ----- RESID 44 (E): 0.128 0.072 -0.742 -1.736 0.059 ----- RESID 45 (D): 0.255 0.290 -1.968 -0.227 0.126 ----- RESID 46 (E): 0.712 0.280 -1.780 -0.014 0.454 ----- RESID 47 (G): -2.004 ----- ----- -0.865 ----- ----- RESID 48 (P): ----- -0.186 -2.661 -0.373 -1.960 ----- RESID 49 (V): 4.591 -0.058 0.101 0.465 0.193 ----- RESID 50 (V): -1.919 -0.482 0.364 2.211 0.334 ----- RESID 51 (G): -0.420 ----- 0.261 0.140 ----- ----- RESID 52 (A): -1.321 0.489 1.566 0.662 3.101 ----- RESID 53 (H): -5.746 0.996 -0.175 0.031 1.321 ----- RESID 54 (F): -8.166 -0.449 -2.863 -0.455 1.177 ----- RESID 55 (T): 1.718 -0.196 -2.866 0.327 0.636 ----- RESID 56 (G): -2.689 ----- -2.003 0.171 ----- ----- RESID 57 (R): -3.577 0.124 -1.868 1.216 1.630 ----- RESID 58 (N): 2.044 -0.618 -0.379 -0.581 -3.240 ----- RESID 59 (V): -1.290 0.117 0.760 2.475 1.010 ----- RESID 60 (T): -3.916 -0.034 ----- -0.207 0.659 ----- RESID 61 (P): ----- -0.089 0.613 1.122 -0.257 ----- RESID 62 (E): -6.097 -0.055 -0.469 0.342 0.919 ----- RESID 63 (R): 0.598 -0.113 -0.278 1.330 -1.093 ----- RESID 64 (T): 4.545 0.611 1.099 0.888 0.986 ----- RESID 65 (W): 0.313 0.317 -1.310 0.080 -0.337 ----- RESID 66 (E): 1.256 0.733 2.070 -0.317 1.183 ----- RESID 67 (T): 2.143 0.060 -0.945 -1.275 0.924 ----- RESID 68 (R): -1.233 -0.139 0.790 0.681 0.572 ----- RESID 69 (S): 3.516 0.344 -0.512 -0.154 0.011 ----- RESID 70 (E): -5.102 0.163 -0.087 -0.764 2.258 ----- RESID 71 (V): -1.309 0.125 1.095 1.263 0.976 ----- RESID 72 (I): -2.898 0.440 -0.652 -0.637 0.800 ----- RESID 73 (V): 2.556 -0.142 -1.342 1.077 0.045 ----- RESID 74 (A): 0.527 0.852 -0.720 1.628 -1.987 ----- RESID 75 (E): 2.348 0.022 ----- -1.435 -0.214 ----- RESID 76 (P): ----- -1.728 ----- -0.877 0.196 ----- RESID 77 (N): ----- -0.905 -1.602 2.703 -1.948 ----- RESID 78 (R): -2.245 -0.094 1.270 1.718 0.842 ----- RESID 79 (C): -1.039 0.602 -0.362 -0.331 0.787 ----- RESID 80 (F): -0.546 0.229 -0.416 1.337 1.234 ----- RESID 81 (G): 0.317 ----- 0.194 1.948 ----- ----- RESID 82 (W): 0.898 0.241 -2.333 3.412 2.174 ----- RESID 83 (S): -1.760 0.591 0.818 -2.530 1.694 ----- RESID 84 (V): -0.503 0.660 -0.234 -1.280 2.249 ----- RESID 85 (T): -3.291 -0.235 -0.485 -0.998 -0.696 ----- RESID 86 (D): -1.794 -0.061 1.161 -2.505 -0.128 ----- RESID 87 (G): -3.073 ----- 1.907 0.734 ----- ----- RESID 88 (N): 3.068 -0.467 -0.655 0.031 -1.845 ----- RESID 89 (V): -1.187 0.221 0.217 -1.513 2.193 ----- RESID 90 (K): 0.877 0.176 0.100 -0.356 0.209 ----- RESID 91 (W): -0.965 0.148 -0.084 -0.681 -1.590 ----- RESID 92 (I): -2.591 0.394 2.216 0.162 1.380 ----- RESID 93 (Y): -0.514 0.973 -0.238 -0.157 2.527 ----- RESID 94 (S): -0.908 0.468 -1.024 -0.800 1.157 ----- RESID 95 (M): 0.849 0.475 -0.358 -0.891 0.627 ----- RESID 96 (E): -4.180 0.026 ----- -0.205 1.868 ----- RESID 97 (P): ----- 0.449 0.324 0.039 1.282 ----- RESID 98 (L): -2.914 -0.052 -1.401 0.819 0.901 ----- RESID 99 (E): 4.960 -0.342 -0.454 1.140 -1.923 ----- RESID 100 (E): -0.309 0.068 -0.330 0.100 -0.229 ----- RESID 101 (G): 4.054 ----- 1.130 -0.381 ----- ----- RESID 102 (T): 3.963 -0.267 -0.983 1.581 1.219 ----- RESID 103 (V): -2.512 0.424 -0.361 -0.905 1.259 ----- RESID 104 (L): 2.906 0.243 -1.742 -0.850 2.472 ----- RESID 105 (T): 1.538 0.142 0.721 -0.336 0.422 ----- RESID 106 (E): -0.651 0.414 -1.734 0.051 -0.250 ----- RESID 107 (S): -1.316 0.429 -1.539 -1.389 2.637 ----- RESID 108 (W): -3.946 -0.249 0.537 -0.099 0.945 ----- RESID 109 (E): 2.933 0.228 -0.910 -0.288 -0.934 ----- RESID 110 (F): 2.048 0.127 2.040 -1.721 -0.615 ----- RESID 111 (T): -5.829 0.204 ----- 0.957 -2.698 ----- RESID 113 (K): ----- 0.041 0.672 ----- ----- ----- RESID 114 (G): 4.481 ----- ----- 1.156 ----- ----- RESID 115 (Q): -1.026 -0.240 -0.044 1.018 0.926 ----- RESID 116 (R): ----- -0.070 -0.607 0.307 0.163 ----- RESID 117 (F): 0.707 0.219 0.960 -0.414 -0.125 ----- RESID 118 (F): 0.851 -0.017 1.522 1.742 -0.263 ----- RESID 119 (H): 0.403 0.387 1.352 -0.603 -0.503 ----- RESID 120 (D): 1.626 -0.004 0.064 1.264 -0.040 ----- RESID 121 (K): -0.790 -0.162 0.033 -0.117 0.413 ----- RESID 122 (F): -4.452 0.565 0.248 -1.466 -0.117 ----- RESID 123 (G): 6.181 ----- ----- 1.027 ----- ----- RESID 124 (D): ----- 0.102 -0.242 0.312 -1.316 ----- RESID 125 (K): -0.463 0.296 -0.120 -1.033 0.928 ----- RESID 126 (S): 0.785 -0.853 -0.317 1.246 0.257 ----- RESID 127 (I): 0.280 -0.021 0.913 2.039 -0.086 ----- RESID 128 (E): 0.418 0.198 0.727 -0.725 0.451 ----- RESID 129 (E): -0.517 -0.053 0.693 -0.273 -0.184 ----- RESID 130 (I): 6.940 -0.587 -0.664 2.500 0.693 ----- RESID 131 (E): -2.031 0.375 -0.208 -1.199 -0.078 ----- RESID 132 (K): -1.096 0.005 0.856 0.742 0.393 ----- RESID 133 (R): 0.248 0.065 -0.011 -1.036 -0.812 ----- RESID 134 (R): 1.865 -0.442 -0.618 0.019 0.822 ----- RESID 135 (L): -1.107 -0.082 1.081 -0.073 -0.337 ----- RESID 136 (A): 0.486 0.109 2.122 0.252 0.234 ----- RESID 137 (A): 2.651 0.355 -0.284 1.157 -2.300 ----- RESID 138 (I): -2.358 -0.576 0.058 -0.122 -0.109 ----- RESID 139 (T): -6.164 0.007 1.109 -2.655 0.696 ----- RESID 140 (G): 0.776 ----- 0.479 -0.028 ----- ----- RESID 141 (I): 0.129 0.226 ----- 1.707 0.808 ----- RESID 142 (P): ----- 0.204 0.148 0.449 0.190 ----- RESID 143 (E): -3.332 0.148 0.211 -0.062 1.134 ----- RESID 144 (T): 2.410 0.184 -0.970 0.322 0.906 ----- RESID 145 (L): -0.953 -0.164 0.104 0.630 -0.071 ----- RESID 146 (V): -1.289 -0.095 -0.834 0.464 1.484 ----- RESID 147 (A): 0.295 0.193 0.505 0.198 0.645 ----- RESID 148 (I): 0.207 -0.293 -0.890 0.909 0.333 ----- RESID 149 (Q): -0.242 -0.188 -0.156 0.639 0.878 ----- RESID 150 (R): 0.457 -0.315 0.158 1.096 0.246 ----- RESID 151 (I): -1.285 -0.123 1.478 1.043 1.092 ----- RESID 152 (L): -3.189 0.229 -0.237 -1.157 1.225 ----- RESID 153 (E): -1.350 0.208 -1.011 -0.782 -0.287 ----- RESID 154 (V): -0.321 0.290 -1.199 -1.613 0.419 ----- RESID 155 (E): 2.103 0.000 -1.918 -0.385 0.544 ----- RESID 156 (L): 2.302 0.040 0.489 -0.941 0.103 ----- RESID 157 (E): 7.107 -0.322 0.598 2.013 0.124 ----- RESID 158 (H): -2.711 0.252 -0.651 -1.157 -0.068 ----- RESID 159 (H): 8.189 -0.121 ----- 1.803 1.374 ----- DATA CS_STAT_INFO N RMS: 3.297 ppm Count: 142 Average Difference: 0.280 +/- 3.296 ppm DATA CS_STAT_INFO HA RMS: 0.416 ppm Count: 157 Average Difference: -0.070 +/- 0.411 ppm DATA CS_STAT_INFO C RMS: 1.150 ppm Count: 142 Average Difference: 0.126 +/- 1.147 ppm DATA CS_STAT_INFO CA RMS: 1.222 ppm Count: 156 Average Difference: -0.143 +/- 1.217 ppm DATA CS_STAT_INFO CB RMS: 1.249 ppm Count: 146 Average Difference: -0.409 +/- 1.184 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.400 4.400 4.471 -0.070 RESID 2 (P): CA 62.400 62.400 63.132 -0.732 RESID 2 (P): CB 32.800 32.800 32.107 0.693 RESID 3 (K): HA 4.480 4.480 4.491 -0.011 RESID 3 (K): C 176.600 176.600 176.036 0.564 RESID 3 (K): CA 55.900 55.900 55.407 0.493 RESID 3 (K): CB 34.200 34.200 34.149 0.051 RESID 4 (S): N 117.800 117.800 117.097 0.703 RESID 4 (S): HA 4.220 4.220 4.435 -0.215 RESID 4 (S): C 174.100 174.100 174.689 -0.589 RESID 4 (S): CA 59.700 59.700 58.248 1.452 RESID 4 (S): CB 63.700 63.700 63.551 0.149 RESID 5 (L): N 124.700 124.700 125.001 -0.301 RESID 5 (L): HA 4.800 4.800 4.163 0.637 RESID 5 (L): C 175.500 175.500 175.374 0.126 RESID 5 (L): CA 54.000 54.000 55.264 -1.264 RESID 5 (L): CB 43.200 43.200 39.605 3.595 RESID 6 (T): N 111.200 111.200 113.938 -2.738 RESID 6 (T): HA 5.620 5.620 4.911 0.709 RESID 6 (T): C 174.500 174.500 173.501 0.999 RESID 6 (T): CA 59.700 59.700 60.148 -0.448 RESID 6 (T): CB 73.000 73.000 71.642 1.358 RESID 7 (F): N 120.700 120.700 122.197 -1.497 RESID 7 (F): HA 4.750 4.750 4.804 -0.054 RESID 7 (F): C 172.100 172.100 172.962 -0.862 RESID 7 (F): CA 59.300 59.300 56.863 2.437 RESID 7 (F): CB 43.500 43.500 43.472 0.028 RESID 8 (E): N 122.100 122.100 120.674 1.426 RESID 8 (E): HA 5.380 5.380 4.844 0.536 RESID 8 (E): C 172.500 172.500 173.823 -1.323 RESID 8 (E): CA 54.500 54.500 54.211 0.289 RESID 8 (E): CB 33.500 33.500 33.446 0.054 RESID 9 (D): N 117.400 117.400 121.081 -3.681 RESID 9 (D): HA 4.820 4.820 4.764 0.056 RESID 9 (D): C 173.500 173.500 174.001 -0.501 RESID 9 (D): CA 53.100 53.100 52.434 0.666 RESID 9 (D): CB 45.100 45.100 43.579 1.521 RESID 10 (S): N 113.600 113.600 116.938 -3.338 RESID 10 (S): HA 5.990 5.990 5.653 0.337 RESID 10 (S): C 172.600 172.600 173.203 -0.603 RESID 10 (S): CA 57.300 57.300 56.755 0.545 RESID 10 (S): CB 68.100 68.100 66.505 1.595 RESID 11 (I): N 122.700 122.700 121.236 1.464 RESID 11 (I): HA 4.520 4.520 4.408 0.112 RESID 11 (I): C 171.300 171.300 173.490 -2.190 RESID 11 (I): CA 61.000 61.000 60.964 0.036 RESID 11 (I): CB 43.400 43.400 41.913 1.487 RESID 12 (N): N 124.600 124.600 126.120 -1.520 RESID 12 (N): HA 5.280 5.280 4.912 0.368 RESID 12 (N): C 174.700 174.700 174.666 0.034 RESID 12 (N): CA 52.300 52.300 52.759 -0.459 RESID 12 (N): CB 38.600 38.600 38.498 0.102 RESID 13 (I): N 122.900 122.900 125.065 -2.165 RESID 13 (I): HA 4.450 4.450 4.296 0.154 RESID 13 (I): C 175.300 175.300 175.382 -0.082 RESID 13 (I): CA 60.300 60.300 60.167 0.133 RESID 13 (I): CB 41.600 41.600 40.449 1.151 RESID 14 (A): N 136.600 136.600 130.492 6.108 RESID 14 (A): HA 4.700 4.700 4.431 0.269 RESID 14 (A): C 175.100 175.100 176.153 -1.053 RESID 14 (A): CA 51.000 51.000 51.424 -0.424 RESID 14 (A): CB 16.300 16.300 17.418 -1.118 RESID 15 (A): N 122.100 122.100 124.165 -2.065 RESID 15 (A): HA 4.760 4.760 4.748 0.012 RESID 15 (A): CA 50.000 50.000 50.159 -0.159 RESID 15 (A): CB 21.100 21.100 19.985 1.115 RESID 16 (P): HA 4.610 4.610 4.673 -0.063 RESID 16 (P): C 179.200 179.200 177.623 1.577 RESID 16 (P): CA 62.100 62.100 62.325 -0.225 RESID 16 (P): CB 33.100 33.100 32.780 0.320 RESID 17 (I): N 124.400 124.400 121.026 3.374 RESID 17 (I): HA 3.990 3.990 3.713 0.277 RESID 17 (I): C 175.800 175.800 176.949 -1.149 RESID 17 (I): CA 65.700 65.700 63.928 1.772 RESID 17 (I): CB 38.700 38.700 38.142 0.557 RESID 18 (N): N 117.200 117.200 117.036 0.164 RESID 18 (N): HA 4.690 4.690 4.328 0.362 RESID 18 (N): C 178.700 178.700 177.586 1.114 RESID 18 (N): CA 55.800 55.800 56.778 -0.978 RESID 18 (N): CB 37.100 37.100 38.060 -0.960 RESID 19 (Q): N 120.300 120.300 119.170 1.130 RESID 19 (Q): HA 4.120 4.120 4.114 0.006 RESID 19 (Q): C 178.500 178.500 178.668 -0.168 RESID 19 (Q): CA 58.300 58.300 58.729 -0.429 RESID 19 (Q): CB 28.300 28.300 28.497 -0.197 RESID 20 (V): N 120.300 120.300 119.654 0.646 RESID 20 (V): HA 3.450 3.450 3.717 -0.267 RESID 20 (V): C 177.500 177.500 178.052 -0.552 RESID 20 (V): CA 66.200 66.200 66.124 0.076 RESID 20 (V): CB 30.900 30.900 31.294 -0.394 RESID 21 (Y): N 118.800 118.800 122.150 -3.350 RESID 21 (Y): HA 3.580 3.580 4.328 -0.748 RESID 21 (Y): C 177.800 177.800 177.608 0.192 RESID 21 (Y): CA 62.900 62.900 61.394 1.506 RESID 21 (Y): CB 38.400 38.400 38.662 -0.262 RESID 22 (A): N 120.400 120.400 121.195 -0.795 RESID 22 (A): HA 3.760 3.760 4.013 -0.253 RESID 22 (A): C 178.000 178.000 178.468 -0.468 RESID 22 (A): CA 54.700 54.700 54.503 0.197 RESID 22 (A): CB 18.500 18.500 18.291 0.209 RESID 23 (L): N 116.400 116.400 117.661 -1.261 RESID 23 (L): HA 4.230 4.230 4.197 0.033 RESID 23 (L): C 177.200 177.200 178.101 -0.901 RESID 23 (L): CA 58.000 58.000 57.366 0.634 RESID 23 (L): CB 42.400 42.400 42.205 0.195 RESID 24 (V): N 128.600 128.600 117.606 10.994 RESID 24 (V): HA 3.360 3.360 3.821 -0.461 RESID 24 (V): C 175.200 175.200 177.222 -2.022 RESID 24 (V): CA 64.300 64.300 64.713 -0.413 RESID 24 (V): CB 30.800 30.800 32.199 -1.399 RESID 25 (S): N 108.500 108.500 112.942 -4.442 RESID 25 (S): HA 2.520 2.520 4.257 -1.737 RESID 25 (S): CA 58.200 58.200 58.588 -0.388 RESID 25 (S): CB 63.600 63.600 62.969 0.631 RESID 26 (D): HA 4.910 4.910 4.298 0.612 RESID 26 (D): C 175.500 175.500 176.266 -0.766 RESID 26 (D): CA 51.200 51.200 54.316 -3.116 RESID 26 (D): CB 38.100 38.100 41.851 -3.751 RESID 27 (I): N 123.500 123.500 117.052 6.448 RESID 27 (I): HA 3.390 3.390 4.204 -0.814 RESID 27 (I): C 178.900 178.900 174.724 4.176 RESID 27 (I): CA 61.700 61.700 59.754 1.946 RESID 27 (I): CB 36.600 36.600 37.519 -0.919 RESID 28 (T): N 112.500 112.500 110.939 1.561 RESID 28 (T): HA 4.350 4.350 4.422 -0.072 RESID 28 (T): C 176.500 176.500 175.958 0.542 RESID 28 (T): CA 64.000 64.000 62.947 1.052 RESID 28 (T): CB 68.600 68.600 70.356 -1.756 RESID 29 (R): N 121.100 121.100 121.982 -0.882 RESID 29 (R): HA 4.280 4.280 4.129 0.151 RESID 29 (R): CA 56.200 56.200 58.191 -1.991 RESID 29 (R): CB 30.600 30.600 29.953 0.647 RESID 30 (T): HA 5.870 5.870 4.116 1.754 RESID 30 (T): C 174.000 174.000 175.171 -1.171 RESID 30 (T): CA 66.000 66.000 64.319 1.681 RESID 30 (T): CB 69.400 69.400 68.983 0.417 RESID 31 (G): N 106.200 106.200 109.330 -3.130 RESID 31 (G): C 175.200 175.200 173.288 1.912 RESID 31 (G): CA 46.200 46.200 45.191 1.010 RESID 32 (E): N 118.400 118.400 123.528 -5.128 RESID 32 (E): HA 3.970 3.970 4.292 -0.322 RESID 32 (E): C 177.500 177.500 176.496 1.004 RESID 32 (E): CA 58.800 58.800 55.344 3.456 RESID 32 (E): CB 29.800 29.800 31.489 -1.689 RESID 33 (W): N 113.200 113.200 117.417 -4.217 RESID 33 (W): HA 4.940 4.940 4.315 0.625 RESID 33 (W): C 175.300 175.300 176.035 -0.735 RESID 33 (W): CA 56.400 56.400 59.776 -3.376 RESID 33 (W): CB 30.600 30.600 27.271 3.329 RESID 34 (S): N 118.600 118.600 115.285 3.315 RESID 34 (S): HA 4.930 4.930 4.424 0.506 RESID 34 (S): CA 54.700 54.700 60.603 -5.903 RESID 34 (S): CB 63.000 63.000 62.756 0.244 RESID 35 (P): HA 4.460 4.460 4.488 -0.028 RESID 35 (P): C 177.100 177.100 176.299 0.801 RESID 35 (P): CA 64.500 64.500 62.348 2.152 RESID 35 (P): CB 32.300 32.300 32.416 -0.116 RESID 36 (V): N 113.900 113.900 112.701 1.199 RESID 36 (V): HA 4.100 4.100 4.458 -0.358 RESID 36 (V): C 174.200 174.200 176.045 -1.845 RESID 36 (V): CA 62.900 62.900 62.486 0.415 RESID 36 (V): CB 32.500 32.500 31.396 1.104 RESID 37 (C): N 121.000 121.000 119.528 1.472 RESID 37 (C): HA 4.460 4.460 4.989 -0.529 RESID 37 (C): C 173.600 173.600 174.137 -0.537 RESID 37 (C): CA 58.500 58.500 58.212 0.288 RESID 37 (C): CB 27.000 27.000 29.441 -2.441 RESID 38 (E): N 129.300 129.300 125.756 3.544 RESID 38 (E): HA 4.140 4.140 3.807 0.333 RESID 38 (E): C 176.500 176.500 175.305 1.195 RESID 38 (E): CA 57.900 57.900 56.530 1.370 RESID 38 (E): CB 31.800 31.800 31.726 0.074 RESID 39 (K): N 117.100 117.100 118.639 -1.539 RESID 39 (K): HA 4.470 4.470 4.176 0.294 RESID 39 (K): C 173.600 173.600 173.318 0.282 RESID 39 (K): CA 55.800 55.800 56.193 -0.393 RESID 39 (K): CB 36.500 36.500 33.933 2.567 RESID 40 (C): N 125.100 125.100 125.141 -0.041 RESID 40 (C): HA 5.410 5.410 5.246 0.164 RESID 40 (C): C 173.000 173.000 173.942 -0.942 RESID 40 (C): CA 57.100 57.100 57.190 -0.090 RESID 40 (C): CB 30.100 30.100 30.227 -0.127 RESID 41 (W): N 124.300 124.300 127.351 -3.051 RESID 41 (W): HA 4.830 4.830 5.099 -0.269 RESID 41 (W): C 174.100 174.100 174.948 -0.848 RESID 41 (W): CA 56.300 56.300 55.843 0.457 RESID 41 (W): CB 32.400 32.400 31.568 0.832 RESID 42 (W): N 123.700 123.700 124.371 -0.671 RESID 42 (W): HA 4.830 4.830 5.270 -0.440 RESID 42 (W): C 178.200 178.200 175.337 2.863 RESID 42 (W): CA 57.000 57.000 54.235 2.765 RESID 42 (W): CB 31.600 31.600 30.081 1.519 RESID 43 (D): N 124.400 124.400 125.920 -1.520 RESID 43 (D): HA 4.680 4.680 4.304 0.376 RESID 43 (D): C 176.300 176.300 177.048 -0.748 RESID 43 (D): CA 56.300 56.300 56.113 0.187 RESID 43 (D): CB 40.300 40.300 40.858 -0.559 RESID 44 (E): N 119.400 119.400 117.169 2.231 RESID 44 (E): HA 4.270 4.270 4.133 0.137 RESID 44 (E): C 176.500 176.500 177.483 -0.983 RESID 44 (E): CA 57.600 57.600 56.843 0.757 RESID 44 (E): CB 30.200 30.200 28.252 1.948 RESID 45 (D): N 118.300 118.300 120.330 -2.030 RESID 45 (D): HA 4.480 4.480 3.283 1.197 RESID 45 (D): C 175.900 175.900 177.201 -1.301 RESID 45 (D): CA 56.000 56.000 55.958 0.042 RESID 45 (D): CB 40.200 40.200 40.224 -0.024 RESID 46 (E): N 118.200 118.200 118.048 0.152 RESID 46 (E): HA 4.460 4.460 4.064 0.396 RESID 46 (E): C 175.200 175.200 177.314 -2.114 RESID 46 (E): CA 56.600 56.600 57.078 -0.478 RESID 46 (E): CB 30.800 30.800 30.248 0.552 RESID 47 (G): N 106.400 106.400 107.620 -1.220 RESID 47 (G): CA 43.600 43.600 44.645 -1.045 RESID 48 (P): HA 4.590 4.590 4.742 -0.152 RESID 48 (P): C 173.400 173.400 176.375 -2.975 RESID 48 (P): CA 63.100 63.100 62.936 0.164 RESID 48 (P): CB 29.100 29.100 31.006 -1.906 RESID 49 (V): N 121.900 121.900 116.952 4.948 RESID 49 (V): HA 4.610 4.610 4.493 0.117 RESID 49 (V): C 175.100 175.100 175.393 -0.293 RESID 49 (V): CA 59.300 59.300 59.078 0.222 RESID 49 (V): CB 35.500 35.500 34.362 1.138 RESID 50 (V): N 121.700 121.700 121.347 0.353 RESID 50 (V): HA 3.300 3.300 4.199 -0.899 RESID 50 (V): C 177.400 177.400 177.497 -0.097 RESID 50 (V): CA 66.200 66.200 63.633 2.567 RESID 50 (V): CB 31.300 31.300 30.333 0.967 RESID 51 (G): N 115.800 115.800 117.657 -1.857 RESID 51 (G): C 174.200 174.200 174.177 0.023 RESID 51 (G): CA 44.600 44.600 44.801 -0.201 RESID 52 (A): N 123.000 123.000 126.056 -3.056 RESID 52 (A): HA 4.550 4.550 4.507 0.043 RESID 52 (A): C 177.300 177.300 175.733 1.567 RESID 52 (A): CA 52.800 52.800 52.367 0.433 RESID 52 (A): CB 23.100 23.100 20.462 2.638 RESID 53 (H): N 115.900 115.900 118.881 -2.981 RESID 53 (H): HA 6.020 6.020 5.516 0.504 RESID 53 (H): C 174.200 174.200 174.088 0.112 RESID 53 (H): CA 55.200 55.200 54.114 1.086 RESID 53 (H): CB 32.100 32.100 31.287 0.813 RESID 54 (F): N 115.800 115.800 120.937 -5.137 RESID 54 (F): HA 5.150 5.150 5.045 0.105 RESID 54 (F): C 172.600 172.600 174.291 -1.691 RESID 54 (F): CA 55.500 55.500 55.779 -0.279 RESID 54 (F): CB 41.700 41.700 41.062 0.638 RESID 55 (T): N 118.300 118.300 118.681 -0.381 RESID 55 (T): HA 4.770 4.770 4.429 0.341 RESID 55 (T): C 171.800 171.800 173.792 -1.992 RESID 55 (T): CA 61.000 61.000 62.702 -1.702 RESID 55 (T): CB 70.200 70.200 68.686 1.514 RESID 56 (G): N 110.500 110.500 112.971 -2.471 RESID 56 (G): C 171.100 171.100 172.055 -0.955 RESID 56 (G): CA 44.300 44.300 44.199 0.101 RESID 57 (R): N 123.800 123.800 126.615 -2.815 RESID 57 (R): HA 4.660 4.660 4.210 0.450 RESID 57 (R): C 172.900 172.900 174.718 -1.818 RESID 57 (R): CA 55.300 55.300 55.711 -0.411 RESID 57 (R): CB 32.500 32.500 30.861 1.639 RESID 58 (N): N 127.200 127.200 126.010 1.190 RESID 58 (N): HA 5.060 5.060 5.376 -0.316 RESID 58 (N): C 173.100 173.100 174.118 -1.018 RESID 58 (N): CA 51.900 51.900 52.961 -1.061 RESID 58 (N): CB 38.800 38.800 40.051 -1.251 RESID 59 (V): N 121.400 121.400 127.187 -5.787 RESID 59 (V): HA 4.680 4.680 4.403 0.277 RESID 59 (V): C 175.100 175.100 174.157 0.943 RESID 59 (V): CA 62.400 62.400 60.946 1.454 RESID 59 (V): CB 35.800 35.800 33.671 2.129 RESID 60 (T): N 118.000 118.000 120.452 -2.452 RESID 60 (T): HA 5.000 5.000 5.006 -0.006 RESID 60 (T): CA 58.900 58.900 59.029 -0.129 RESID 60 (T): CB 70.200 70.200 70.576 -0.376 RESID 61 (P): HA 4.280 4.280 4.332 -0.052 RESID 61 (P): C 177.700 177.700 177.711 -0.011 RESID 61 (P): CA 65.500 65.500 64.574 0.926 RESID 61 (P): CB 31.800 31.800 31.849 -0.049 RESID 62 (E): N 111.700 111.700 117.483 -5.783 RESID 62 (E): HA 4.280 4.280 4.286 -0.006 RESID 62 (E): C 176.500 176.500 176.894 -0.394 RESID 62 (E): CA 57.600 57.600 57.132 0.468 RESID 62 (E): CB 31.000 31.000 30.122 0.878 RESID 63 (R): N 118.000 118.000 118.403 -0.403 RESID 63 (R): HA 4.690 4.690 4.696 -0.006 RESID 63 (R): C 174.000 174.000 174.281 -0.281 RESID 63 (R): CA 56.700 56.700 55.704 0.996 RESID 63 (R): CB 33.700 33.700 33.397 0.303 RESID 64 (T): N 120.700 120.700 121.456 -0.756 RESID 64 (T): HA 5.780 5.780 5.155 0.625 RESID 64 (T): C 174.000 174.000 173.460 0.540 RESID 64 (T): CA 61.600 61.600 62.184 -0.584 RESID 64 (T): CB 71.700 71.700 69.029 2.671 RESID 65 (W): N 128.000 128.000 128.631 -0.631 RESID 65 (W): HA 5.170 5.170 5.025 0.145 RESID 65 (W): C 172.800 172.800 173.532 -0.732 RESID 65 (W): CA 57.300 57.300 55.586 1.714 RESID 65 (W): CB 32.900 32.900 33.320 -0.420 RESID 66 (E): N 120.800 120.800 124.902 -4.102 RESID 66 (E): HA 5.590 5.590 4.167 1.423 RESID 66 (E): C 177.300 177.300 175.059 2.241 RESID 66 (E): CA 54.200 54.200 55.729 -1.529 RESID 66 (E): CB 32.700 32.700 29.733 2.967 RESID 67 (T): N 113.700 113.700 117.126 -3.426 RESID 67 (T): HA 4.750 4.750 4.484 0.266 RESID 67 (T): C 173.300 173.300 174.119 -0.819 RESID 67 (T): CA 59.500 59.500 60.572 -1.072 RESID 67 (T): CB 71.500 71.500 70.348 1.152 RESID 68 (R): N 125.300 125.300 127.889 -2.589 RESID 68 (R): HA 4.860 4.860 4.744 0.116 RESID 68 (R): C 175.700 175.700 175.868 -0.168 RESID 68 (R): CA 55.000 55.000 56.232 -1.232 RESID 68 (R): CB 31.700 31.700 30.895 0.805 RESID 69 (S): N 122.000 122.000 120.729 1.271 RESID 69 (S): HA 5.570 5.570 5.082 0.488 RESID 69 (S): C 172.200 172.200 172.883 -0.683 RESID 69 (S): CA 58.000 58.000 57.338 0.662 RESID 69 (S): CB 66.700 66.700 64.682 2.018 RESID 70 (E): N 121.900 121.900 127.257 -5.357 RESID 70 (E): HA 5.200 5.200 4.949 0.251 RESID 70 (E): C 176.000 176.000 176.557 -0.557 RESID 70 (E): CA 53.600 53.600 54.674 -1.074 RESID 70 (E): CB 34.700 34.700 31.603 3.097 RESID 71 (V): N 126.600 126.600 128.640 -2.040 RESID 71 (V): HA 4.250 4.250 4.086 0.164 RESID 71 (V): C 177.600 177.600 176.504 1.096 RESID 71 (V): CA 64.800 64.800 64.376 0.424 RESID 71 (V): CB 32.200 32.200 30.608 1.592 RESID 72 (I): N 123.200 123.200 124.664 -1.464 RESID 72 (I): HA 4.730 4.730 4.425 0.305 RESID 72 (I): C 175.200 175.200 175.488 -0.288 RESID 72 (I): CA 62.000 62.000 61.749 0.251 RESID 72 (I): CB 39.600 39.600 38.838 0.762 RESID 73 (V): N 121.700 121.700 120.210 1.490 RESID 73 (V): HA 4.200 4.200 4.503 -0.303 RESID 73 (V): C 172.000 172.000 173.245 -1.245 RESID 73 (V): CA 62.100 62.100 61.078 1.022 RESID 73 (V): CB 34.700 34.700 35.890 -1.190 RESID 74 (A): N 131.100 131.100 130.296 0.804 RESID 74 (A): HA 5.320 5.320 4.948 0.372 RESID 74 (A): C 174.900 174.900 176.178 -1.278 RESID 74 (A): CA 52.700 52.700 51.517 1.183 RESID 74 (A): CB 18.300 18.300 20.864 -2.564 RESID 75 (E): N 126.100 126.100 125.283 0.817 RESID 75 (E): HA 4.970 4.970 4.962 0.008 RESID 75 (E): CA 52.100 52.100 53.397 -1.297 RESID 75 (E): CB 31.300 31.300 30.791 0.509 RESID 76 (P): HA 2.620 2.620 4.262 -1.642 RESID 76 (P): CA 63.900 63.900 65.855 -1.955 RESID 76 (P): CB 31.900 31.900 32.249 -0.349 RESID 77 (N): HA 3.760 3.760 4.517 -0.757 RESID 77 (N): C 172.700 172.700 175.591 -2.891 RESID 77 (N): CA 55.100 55.100 53.032 2.068 RESID 77 (N): CB 36.900 36.900 39.537 -2.637 RESID 78 (R): N 115.300 115.300 119.893 -4.593 RESID 78 (R): HA 4.900 4.900 4.565 0.335 RESID 78 (R): C 176.000 176.000 175.622 0.378 RESID 78 (R): CA 58.300 58.300 57.495 0.805 RESID 78 (R): CB 34.000 34.000 30.941 3.059 RESID 79 (C): N 117.700 117.700 115.341 2.359 RESID 79 (C): HA 5.670 5.670 5.046 0.624 RESID 79 (C): C 172.200 172.200 172.339 -0.139 RESID 79 (C): CA 58.200 58.200 58.782 -0.582 RESID 79 (C): CB 29.500 29.500 29.338 0.162 RESID 80 (F): N 129.500 129.500 129.510 -0.010 RESID 80 (F): HA 5.520 5.520 5.490 0.030 RESID 80 (F): C 173.400 173.400 174.327 -0.927 RESID 80 (F): CA 57.900 57.900 56.249 1.651 RESID 80 (F): CB 43.800 43.800 42.482 1.318 RESID 81 (G): N 114.500 114.500 114.681 -0.181 RESID 81 (G): C 171.900 171.900 171.750 0.150 RESID 81 (G): CA 46.600 46.600 44.433 2.167 RESID 82 (W): N 121.700 121.700 120.449 1.251 RESID 82 (W): HA 5.790 5.790 5.553 0.237 RESID 82 (W): C 171.500 171.500 174.035 -2.535 RESID 82 (W): CA 57.400 57.400 54.443 2.957 RESID 82 (W): CB 33.900 33.900 32.439 1.461 RESID 83 (S): N 113.600 113.600 116.367 -2.767 RESID 83 (S): HA 5.680 5.680 5.192 0.488 RESID 83 (S): C 174.500 174.500 175.029 -0.529 RESID 83 (S): CA 54.800 54.800 56.823 -2.023 RESID 83 (S): CB 66.700 66.700 64.048 2.652 RESID 84 (V): N 125.400 125.400 128.537 -3.137 RESID 84 (V): HA 4.850 4.850 4.118 0.732 RESID 84 (V): C 176.500 176.500 175.904 0.596 RESID 84 (V): CA 61.400 61.400 63.390 -1.990 RESID 84 (V): CB 34.600 34.600 30.637 3.963 RESID 85 (T): N 120.300 120.300 120.705 -0.405 RESID 85 (T): HA 3.720 3.720 3.941 -0.221 RESID 85 (T): C 173.500 173.500 173.548 -0.048 RESID 85 (T): CA 62.900 62.900 63.950 -1.050 RESID 85 (T): CB 66.600 66.600 69.315 -2.715 RESID 86 (D): N 119.000 119.000 119.830 -0.830 RESID 86 (D): HA 4.220 4.220 4.189 0.031 RESID 86 (D): C 177.100 177.100 177.213 -0.113 RESID 86 (D): CA 54.700 54.700 54.675 0.025 RESID 86 (D): CB 39.700 39.700 39.283 0.417 RESID 87 (G): N 103.400 103.400 112.677 -9.277 RESID 87 (G): C 175.000 175.000 174.888 0.112 RESID 87 (G): CA 45.600 45.600 46.014 -0.414 RESID 88 (N): N 122.300 122.300 120.090 2.210 RESID 88 (N): HA 4.110 4.110 4.287 -0.177 RESID 88 (N): C 174.500 174.500 174.488 0.012 RESID 88 (N): CA 55.600 55.600 55.395 0.205 RESID 88 (N): CB 38.200 38.200 39.504 -1.304 RESID 89 (V): N 115.700 115.700 119.160 -3.460 RESID 89 (V): HA 4.830 4.830 4.077 0.753 RESID 89 (V): C 174.700 174.700 174.258 0.442 RESID 89 (V): CA 59.600 59.600 61.522 -1.922 RESID 89 (V): CB 37.000 37.000 32.417 4.583 RESID 90 (K): N 123.600 123.600 126.110 -2.510 RESID 90 (K): HA 5.010 5.010 4.477 0.533 RESID 90 (K): C 174.100 174.100 175.095 -0.995 RESID 90 (K): CA 54.900 54.900 55.627 -0.727 RESID 90 (K): CB 36.300 36.300 34.293 2.007 RESID 91 (W): N 124.600 124.600 125.225 -0.625 RESID 91 (W): HA 5.100 5.100 5.173 -0.073 RESID 91 (W): C 174.600 174.600 174.887 -0.287 RESID 91 (W): CA 54.900 54.900 55.575 -0.675 RESID 91 (W): CB 30.800 30.800 31.754 -0.954 RESID 92 (I): N 118.000 118.000 123.470 -5.470 RESID 92 (I): HA 4.560 4.560 4.343 0.217 RESID 92 (I): C 176.300 176.300 174.233 2.067 RESID 92 (I): CA 60.800 60.800 58.766 2.034 RESID 92 (I): CB 42.100 42.100 38.487 3.613 RESID 93 (Y): N 127.700 127.700 128.241 -0.541 RESID 93 (Y): HA 5.850 5.850 5.146 0.704 RESID 93 (Y): C 175.300 175.300 175.410 -0.110 RESID 93 (Y): CA 57.100 57.100 56.772 0.328 RESID 93 (Y): CB 40.800 40.800 38.586 2.214 RESID 94 (S): N 117.900 117.900 120.177 -2.277 RESID 94 (S): HA 5.510 5.510 5.083 0.427 RESID 94 (S): C 172.700 172.700 173.524 -0.824 RESID 94 (S): CA 57.300 57.300 57.610 -0.310 RESID 94 (S): CB 65.600 65.600 64.384 1.216 RESID 95 (M): N 119.600 119.600 126.406 -6.806 RESID 95 (M): HA 5.840 5.840 5.233 0.607 RESID 95 (M): C 173.800 173.800 174.823 -1.023 RESID 95 (M): CA 54.200 54.200 54.715 -0.515 RESID 95 (M): CB 37.400 37.400 35.611 1.789 RESID 96 (E): N 119.100 119.100 124.801 -5.701 RESID 96 (E): HA 4.970 4.970 4.849 0.121 RESID 96 (E): CA 52.900 52.900 53.156 -0.256 RESID 96 (E): CB 33.000 33.000 30.327 2.673 RESID 97 (P): HA 4.820 4.820 4.451 0.369 RESID 97 (P): C 176.300 176.300 176.086 0.214 RESID 97 (P): CA 63.100 63.100 63.002 0.098 RESID 97 (P): CB 32.700 32.700 31.450 1.250 RESID 98 (L): N 122.900 122.900 125.118 -2.218 RESID 98 (L): HA 4.530 4.530 4.312 0.218 RESID 98 (L): C 176.200 176.200 177.340 -1.140 RESID 98 (L): CA 54.200 54.200 54.333 -0.133 RESID 98 (L): CB 44.100 44.100 42.586 1.514 RESID 99 (E): N 124.700 124.700 119.797 4.903 RESID 99 (E): HA 3.860 3.860 4.173 -0.313 RESID 99 (E): C 176.900 176.900 177.241 -0.341 RESID 99 (E): CA 59.500 59.500 57.989 1.511 RESID 99 (E): CB 28.000 28.000 30.124 -2.124 RESID 100 (E): N 118.200 118.200 116.760 1.440 RESID 100 (E): HA 4.430 4.430 4.387 0.043 RESID 100 (E): C 176.200 176.200 176.539 -0.339 RESID 100 (E): CA 56.400 56.400 56.311 0.089 RESID 100 (E): CB 29.900 29.900 30.733 -0.833 RESID 101 (G): N 110.100 110.100 106.687 3.413 RESID 101 (G): C 174.100 174.100 172.950 1.150 RESID 101 (G): CA 45.000 45.000 45.266 -0.266 RESID 102 (T): N 120.200 120.200 116.936 3.264 RESID 102 (T): HA 4.850 4.850 4.857 -0.007 RESID 102 (T): C 172.700 172.700 173.904 -1.204 RESID 102 (T): CA 63.700 63.700 62.493 1.207 RESID 102 (T): CB 73.600 73.600 72.228 1.373 RESID 103 (V): N 125.600 125.600 127.668 -2.068 RESID 103 (V): HA 4.910 4.910 4.498 0.412 RESID 103 (V): C 175.000 175.000 174.934 0.066 RESID 103 (V): CA 61.300 61.300 61.817 -0.517 RESID 103 (V): CB 32.700 32.700 31.276 1.424 RESID 104 (L): N 133.900 133.900 131.320 2.580 RESID 104 (L): HA 5.140 5.140 4.631 0.509 RESID 104 (L): C 173.800 173.800 175.417 -1.617 RESID 104 (L): CA 53.300 53.300 54.173 -0.873 RESID 104 (L): CB 46.100 46.100 42.498 3.602 RESID 105 (T): N 124.400 124.400 123.617 0.783 RESID 105 (T): HA 5.210 5.210 5.030 0.180 RESID 105 (T): C 173.500 173.500 173.396 0.104 RESID 105 (T): CA 61.500 61.500 61.564 -0.064 RESID 105 (T): CB 71.100 71.100 71.606 -0.506 RESID 106 (E): N 126.900 126.900 125.910 0.990 RESID 106 (E): HA 5.360 5.360 5.205 0.155 RESID 106 (E): C 173.400 173.400 175.495 -2.095 RESID 106 (E): CA 54.400 54.400 53.450 0.950 RESID 106 (E): CB 32.000 32.000 33.181 -1.181 RESID 107 (S): N 120.800 120.800 116.351 4.449 RESID 107 (S): HA 5.470 5.470 4.839 0.631 RESID 107 (S): C 171.600 171.600 173.182 -1.582 RESID 107 (S): CA 56.000 56.000 57.297 -1.296 RESID 107 (S): CB 66.700 66.700 64.646 2.054 RESID 108 (W): N 124.600 124.600 129.831 -5.231 RESID 108 (W): HA 4.680 4.680 4.361 0.319 RESID 108 (W): C 175.000 175.000 174.729 0.271 RESID 108 (W): CA 55.900 55.900 56.366 -0.466 RESID 108 (W): CB 33.600 33.600 30.011 3.589 RESID 109 (E): N 127.200 127.200 128.987 -1.787 RESID 109 (E): HA 4.500 4.500 4.298 0.202 RESID 109 (E): C 172.300 172.300 174.691 -2.391 RESID 109 (E): CA 54.100 54.100 54.455 -0.355 RESID 109 (E): CB 32.900 32.900 30.700 2.200 RESID 110 (F): N 129.400 129.400 127.858 1.542 RESID 110 (F): HA 4.690 4.690 4.595 0.095 RESID 110 (F): C 177.100 177.100 174.278 2.822 RESID 110 (F): CA 54.000 54.000 56.240 -2.240 RESID 110 (F): CB 38.500 38.500 38.787 -0.287 RESID 111 (T): N 117.800 117.800 118.812 -1.012 RESID 111 (T): HA 4.510 4.510 4.390 0.120 RESID 111 (T): CA 61.800 61.800 59.033 2.767 RESID 111 (T): CB 66.100 66.100 68.547 -2.447 RESID 113 (K): HA 3.990 3.990 4.333 -0.343 RESID 113 (K): C 179.200 179.200 177.141 2.059 RESID 114 (G): N 110.100 110.100 108.341 1.759 RESID 114 (G): CA 47.100 47.100 46.811 0.289 RESID 115 (Q): N 121.100 121.100 120.322 0.778 RESID 115 (Q): HA 4.010 4.010 4.428 -0.418 RESID 115 (Q): C 178.000 178.000 178.648 -0.648 RESID 115 (Q): CA 59.900 59.900 59.551 0.349 RESID 115 (Q): CB 29.400 29.400 28.540 0.860 RESID 116 (R): HA 4.140 4.140 4.196 -0.056 RESID 116 (R): C 177.900 177.900 178.769 -0.869 RESID 116 (R): CA 59.500 59.500 59.926 -0.426 RESID 116 (R): CB 30.000 30.000 29.937 0.063 RESID 117 (F): N 120.800 120.800 119.706 1.094 RESID 117 (F): HA 4.470 4.470 4.347 0.123 RESID 117 (F): C 178.100 178.100 177.185 0.915 RESID 117 (F): CA 61.200 61.200 60.540 0.660 RESID 117 (F): CB 39.000 39.000 38.631 0.369 RESID 118 (F): N 119.600 119.600 115.675 3.925 RESID 118 (F): HA 4.230 4.230 4.147 0.083 RESID 118 (F): C 178.500 178.500 177.853 0.647 RESID 118 (F): CA 62.300 62.300 61.669 0.631 RESID 118 (F): CB 39.200 39.200 38.701 0.499 RESID 119 (H): N 120.900 120.900 121.224 -0.324 RESID 119 (H): HA 4.620 4.620 4.531 0.089 RESID 119 (H): C 178.500 178.500 177.098 1.402 RESID 119 (H): CA 59.900 59.900 59.791 0.109 RESID 119 (H): CB 29.700 29.700 29.960 -0.260 RESID 120 (D): N 120.400 120.400 118.326 2.074 RESID 120 (D): HA 4.330 4.330 4.368 -0.038 RESID 120 (D): C 177.500 177.500 177.611 -0.111 RESID 120 (D): CA 57.200 57.200 56.507 0.693 RESID 120 (D): CB 40.500 40.500 40.625 -0.125 RESID 121 (K): N 118.100 118.100 117.955 0.145 RESID 121 (K): HA 3.810 3.810 4.114 -0.304 RESID 121 (K): C 178.200 178.200 177.667 0.533 RESID 121 (K): CA 58.100 58.100 57.537 0.563 RESID 121 (K): CB 33.200 33.200 32.875 0.325 RESID 122 (F): N 112.800 112.800 117.573 -4.773 RESID 122 (F): HA 4.680 4.680 4.425 0.255 RESID 122 (F): C 177.600 177.600 177.339 0.261 RESID 122 (F): CA 58.100 58.100 60.008 -1.908 RESID 122 (F): CB 40.000 40.000 40.004 -0.004 RESID 123 (G): N 112.200 112.200 108.309 3.891 RESID 123 (G): CA 47.300 47.300 46.816 0.484 RESID 124 (D): HA 4.580 4.580 4.598 -0.018 RESID 124 (D): C 177.700 177.700 177.294 0.406 RESID 124 (D): CA 56.800 56.800 55.999 0.801 RESID 124 (D): CB 40.100 40.100 40.806 -0.706 RESID 125 (K): N 118.400 118.400 119.668 -1.268 RESID 125 (K): HA 4.670 4.670 4.486 0.184 RESID 125 (K): C 177.100 177.100 177.191 -0.091 RESID 125 (K): CA 56.000 56.000 56.063 -0.063 RESID 125 (K): CB 32.300 32.300 32.503 -0.203 RESID 126 (S): N 116.600 116.600 115.879 0.721 RESID 126 (S): HA 3.830 3.830 4.358 -0.528 RESID 126 (S): C 175.700 175.700 175.712 -0.012 RESID 126 (S): CA 62.700 62.700 60.223 2.477 RESID 126 (S): CB 63.000 63.000 62.788 0.211 RESID 127 (I): N 122.300 122.300 121.480 0.820 RESID 127 (I): HA 3.810 3.810 3.676 0.134 RESID 127 (I): C 178.500 178.500 177.256 1.244 RESID 127 (I): CA 65.000 65.000 65.313 -0.313 RESID 127 (I): CB 36.800 36.800 37.684 -0.884 RESID 128 (E): N 120.500 120.500 119.740 0.760 RESID 128 (E): HA 4.100 4.100 3.901 0.199 RESID 128 (E): C 179.400 179.400 178.500 0.900 RESID 128 (E): CA 59.300 59.300 59.525 -0.225 RESID 128 (E): CB 29.700 29.700 29.195 0.505 RESID 129 (E): N 118.800 118.800 119.950 -1.150 RESID 129 (E): HA 3.910 3.910 3.345 0.565 RESID 129 (E): C 179.900 179.900 178.531 1.369 RESID 129 (E): CA 59.000 59.000 58.889 0.111 RESID 129 (E): CB 29.200 29.200 28.972 0.228 RESID 130 (I): N 122.700 122.700 119.073 3.627 RESID 130 (I): HA 3.480 3.480 3.707 -0.227 RESID 130 (I): C 177.600 177.600 177.804 -0.204 RESID 130 (I): CA 66.400 66.400 63.926 2.474 RESID 130 (I): CB 38.300 38.300 38.092 0.208 RESID 131 (E): N 120.100 120.100 120.716 -0.616 RESID 131 (E): HA 4.390 4.390 3.949 0.441 RESID 131 (E): C 178.800 178.800 178.404 0.396 RESID 131 (E): CA 58.600 58.600 59.246 -0.646 RESID 131 (E): CB 28.900 28.900 29.178 -0.279 RESID 132 (K): N 118.300 118.300 118.798 -0.498 RESID 132 (K): HA 3.960 3.960 3.992 -0.032 RESID 132 (K): C 180.400 180.400 179.094 1.306 RESID 132 (K): CA 60.300 60.300 58.989 1.311 RESID 132 (K): CB 32.700 32.700 32.511 0.189 RESID 133 (R): N 118.400 118.400 118.080 0.320 RESID 133 (R): HA 4.060 4.060 3.930 0.130 RESID 133 (R): C 178.600 178.600 178.192 0.408 RESID 133 (R): CA 58.000 58.000 58.854 -0.854 RESID 133 (R): CB 29.400 29.400 29.424 -0.024 RESID 134 (R): N 122.500 122.500 120.425 2.075 RESID 134 (R): HA 3.610 3.610 3.897 -0.286 RESID 134 (R): C 177.600 177.600 178.448 -0.848 RESID 134 (R): CA 59.400 59.400 58.985 0.415 RESID 134 (R): CB 31.000 31.000 30.132 0.868 RESID 135 (L): N 118.200 118.200 118.947 -0.747 RESID 135 (L): HA 3.810 3.810 4.146 -0.336 RESID 135 (L): C 179.700 179.700 179.015 0.685 RESID 135 (L): CA 57.700 57.700 57.281 0.420 RESID 135 (L): CB 41.400 41.400 41.848 -0.448 RESID 136 (A): N 120.400 120.400 121.088 -0.688 RESID 136 (A): HA 4.030 4.030 3.924 0.106 RESID 136 (A): C 180.500 180.500 178.626 1.874 RESID 136 (A): CA 54.700 54.700 54.800 -0.099 RESID 136 (A): CB 18.100 18.100 18.062 0.038 RESID 137 (A): N 123.200 123.200 120.821 2.379 RESID 137 (A): HA 3.900 3.900 3.990 -0.090 RESID 137 (A): C 178.700 178.700 179.102 -0.402 RESID 137 (A): CA 55.300 55.300 53.997 1.303 RESID 137 (A): CB 15.800 15.800 17.883 -2.083 RESID 138 (I): N 115.400 115.400 116.678 -1.278 RESID 138 (I): HA 2.830 2.830 3.358 -0.528 RESID 138 (I): C 177.800 177.800 177.408 0.392 RESID 138 (I): CA 64.200 64.200 63.879 0.321 RESID 138 (I): CB 37.400 37.400 37.455 -0.055 RESID 139 (T): N 109.500 109.500 114.956 -5.456 RESID 139 (T): HA 4.150 4.150 4.217 -0.067 RESID 139 (T): C 177.300 177.300 176.794 0.506 RESID 139 (T): CA 64.000 64.000 65.787 -1.787 RESID 139 (T): CB 69.600 69.600 68.811 0.789 RESID 140 (G): N 110.800 110.800 110.343 0.457 RESID 140 (G): C 176.700 176.700 175.915 0.785 RESID 140 (G): CA 46.800 46.800 46.249 0.551 RESID 141 (I): N 122.700 122.700 122.614 0.086 RESID 141 (I): HA 4.160 4.160 4.011 0.149 RESID 141 (I): CA 68.300 68.300 67.231 1.069 RESID 141 (I): CB 36.300 36.300 36.112 0.188 RESID 142 (P): HA 4.350 4.350 4.554 -0.204 RESID 142 (P): C 179.300 179.300 179.167 0.133 RESID 142 (P): CA 66.700 66.700 65.697 1.003 RESID 142 (P): CB 31.200 31.200 31.041 0.159 RESID 143 (E): N 113.900 113.900 119.613 -5.713 RESID 143 (E): HA 4.170 4.170 4.012 0.158 RESID 143 (E): C 179.600 179.600 178.685 0.915 RESID 143 (E): CA 59.300 59.300 59.760 -0.460 RESID 143 (E): CB 30.000 30.000 29.306 0.694 RESID 144 (T): N 119.900 119.900 117.286 2.614 RESID 144 (T): HA 4.290 4.290 4.063 0.227 RESID 144 (T): C 175.800 175.800 176.858 -1.058 RESID 144 (T): CA 67.000 67.000 66.907 0.093 RESID 144 (T): CB 69.500 69.500 68.538 0.962 RESID 145 (L): N 120.300 120.300 121.112 -0.812 RESID 145 (L): HA 3.910 3.910 4.040 -0.130 RESID 145 (L): C 178.700 178.700 178.718 -0.018 RESID 145 (L): CA 58.600 58.600 58.192 0.408 RESID 145 (L): CB 40.500 40.500 40.960 -0.460 RESID 146 (V): N 117.600 117.600 118.694 -1.094 RESID 146 (V): HA 3.680 3.680 3.688 -0.008 RESID 146 (V): C 177.700 177.700 177.685 0.015 RESID 146 (V): CA 66.100 66.100 66.524 -0.424 RESID 146 (V): CB 32.000 32.000 31.005 0.995 RESID 147 (A): N 123.600 123.600 123.393 0.207 RESID 147 (A): HA 4.230 4.230 4.034 0.196 RESID 147 (A): C 180.400 180.400 179.762 0.638 RESID 147 (A): CA 55.600 55.600 55.360 0.240 RESID 147 (A): CB 18.800 18.800 18.008 0.792 RESID 148 (I): N 119.600 119.600 118.919 0.681 RESID 148 (I): HA 3.310 3.310 3.581 -0.271 RESID 148 (I): C 177.100 177.100 178.043 -0.943 RESID 148 (I): CA 66.300 66.300 65.231 1.069 RESID 148 (I): CB 38.200 38.200 37.758 0.442 RESID 149 (Q): N 119.200 119.200 119.657 -0.457 RESID 149 (Q): HA 3.670 3.670 3.860 -0.190 RESID 149 (Q): C 178.000 178.000 177.874 0.126 RESID 149 (Q): CA 60.100 60.100 59.318 0.782 RESID 149 (Q): CB 29.600 29.600 28.716 0.884 RESID 150 (R): N 120.500 120.500 120.009 0.491 RESID 150 (R): HA 4.050 4.050 4.167 -0.117 RESID 150 (R): C 179.000 179.000 178.688 0.312 RESID 150 (R): CA 59.300 59.300 59.153 0.147 RESID 150 (R): CB 30.000 30.000 30.199 -0.199 RESID 151 (I): N 119.100 119.100 120.018 -0.918 RESID 151 (I): HA 3.650 3.650 3.734 -0.084 RESID 151 (I): C 178.500 178.500 177.574 0.926 RESID 151 (I): CA 65.300 65.300 64.653 0.648 RESID 151 (I): CB 39.000 39.000 37.991 1.009 RESID 152 (L): N 117.100 117.100 119.277 -2.177 RESID 152 (L): HA 4.080 4.080 3.834 0.246 RESID 152 (L): C 178.700 178.700 178.895 -0.195 RESID 152 (L): CA 57.000 57.000 57.739 -0.739 RESID 152 (L): CB 42.900 42.900 41.662 1.238 RESID 153 (E): N 117.800 117.800 119.060 -1.260 RESID 153 (E): HA 4.170 4.170 3.950 0.220 RESID 153 (E): C 178.300 178.300 179.267 -0.967 RESID 153 (E): CA 58.700 58.700 59.450 -0.750 RESID 153 (E): CB 29.300 29.300 29.604 -0.304 RESID 154 (V): N 119.500 119.500 117.637 1.863 RESID 154 (V): HA 4.000 4.000 3.725 0.275 RESID 154 (V): C 177.500 177.500 177.076 0.424 RESID 154 (V): CA 64.700 64.700 66.139 -1.440 RESID 154 (V): CB 32.200 32.200 31.446 0.754 RESID 155 (E): N 121.300 121.300 117.318 3.982 RESID 155 (E): HA 4.180 4.180 4.028 0.152 RESID 155 (E): C 177.600 177.600 177.549 0.051 RESID 155 (E): CA 58.000 58.000 57.252 0.748 RESID 155 (E): CB 29.700 29.700 29.866 -0.166 RESID 156 (L): N 120.800 120.800 118.449 2.351 RESID 156 (L): HA 4.230 4.230 3.974 0.256 RESID 156 (L): C 178.000 178.000 177.909 0.091 RESID 156 (L): CA 56.200 56.200 57.477 -1.277 RESID 156 (L): CB 42.300 42.300 42.893 -0.593 RESID 157 (E): N 119.700 119.700 113.158 6.542 RESID 157 (E): HA 4.130 4.130 4.546 -0.416 RESID 157 (E): C 177.000 177.000 176.322 0.678 RESID 157 (E): CA 57.400 57.400 56.624 0.776 RESID 157 (E): CB 29.800 29.800 32.238 -2.438 RESID 158 (H): N 117.700 117.700 119.988 -2.288 RESID 158 (H): HA 4.630 4.630 4.428 0.202 RESID 158 (H): C 173.900 173.900 174.392 -0.492 RESID 158 (H): CA 56.000 56.000 57.151 -1.151 RESID 158 (H): CB 30.000 30.000 27.806 2.194 RESID 159 (H): N 125.200 125.200 110.156 15.044 RESID 159 (H): HA 4.440 4.440 4.161 0.279 RESID 159 (H): CA 57.300 57.300 57.417 -0.117 RESID 159 (H): CB 28.800 28.800 28.294 0.506 N HA C CA CB H RESID 3 (K): ----- -0.011 0.564 0.493 0.051 ----- RESID 4 (S): 0.703 -0.215 -0.589 1.452 0.149 ----- RESID 5 (L): -0.301 0.637 0.126 -1.264 3.595 ----- RESID 6 (T): -2.738 0.709 0.999 -0.448 1.358 ----- RESID 7 (F): -1.497 -0.054 -0.862 2.437 0.028 ----- RESID 8 (E): 1.426 0.536 -1.323 0.289 0.054 ----- RESID 9 (D): -3.681 0.056 -0.501 0.666 1.521 ----- RESID 10 (S): -3.338 0.337 -0.603 0.545 1.595 ----- RESID 11 (I): 1.464 0.112 -2.190 0.036 1.487 ----- RESID 12 (N): -1.520 0.368 0.034 -0.459 0.102 ----- RESID 13 (I): -2.165 0.154 -0.082 0.133 1.151 ----- RESID 14 (A): 6.108 0.269 -1.053 -0.424 -1.118 ----- RESID 15 (A): -2.065 0.012 ----- -0.159 1.115 ----- RESID 16 (P): ----- -0.063 1.577 -0.225 0.320 ----- RESID 17 (I): 3.374 0.277 -1.149 1.772 0.557 ----- RESID 18 (N): 0.164 0.362 1.114 -0.978 -0.960 ----- RESID 19 (Q): 1.130 0.006 -0.168 -0.429 -0.197 ----- RESID 20 (V): 0.646 -0.267 -0.552 0.076 -0.394 ----- RESID 21 (Y): -3.350 -0.748 0.192 1.506 -0.262 ----- RESID 22 (A): -0.795 -0.253 -0.468 0.197 0.209 ----- RESID 23 (L): -1.261 0.033 -0.901 0.634 0.195 ----- RESID 24 (V): 10.994 -0.461 -2.022 -0.413 -1.399 ----- RESID 25 (S): -4.442 -1.737 ----- -0.388 0.631 ----- RESID 26 (D): ----- 0.612 -0.766 -3.116 -3.751 ----- RESID 27 (I): 6.448 -0.814 4.176 1.946 -0.919 ----- RESID 28 (T): 1.561 -0.072 0.542 1.052 -1.756 ----- RESID 29 (R): -0.882 0.151 ----- -1.991 0.647 ----- RESID 30 (T): ----- 1.754 -1.171 1.681 0.417 ----- RESID 31 (G): -3.130 ----- 1.912 1.010 ----- ----- RESID 32 (E): -5.128 -0.322 1.004 3.456 -1.689 ----- RESID 33 (W): -4.217 0.625 -0.735 -3.376 3.329 ----- RESID 34 (S): 3.315 0.506 ----- -5.903 0.244 ----- RESID 35 (P): ----- -0.028 0.801 2.152 -0.116 ----- RESID 36 (V): 1.199 -0.358 -1.845 0.415 1.104 ----- RESID 37 (C): 1.472 -0.529 -0.537 0.288 -2.441 ----- RESID 38 (E): 3.544 0.333 1.195 1.370 0.074 ----- RESID 39 (K): -1.539 0.294 0.282 -0.393 2.567 ----- RESID 40 (C): -0.041 0.164 -0.942 -0.090 -0.127 ----- RESID 41 (W): -3.051 -0.269 -0.848 0.457 0.832 ----- RESID 42 (W): -0.671 -0.440 2.863 2.765 1.519 ----- RESID 43 (D): -1.520 0.376 -0.748 0.187 -0.559 ----- RESID 44 (E): 2.231 0.137 -0.983 0.757 1.948 ----- RESID 45 (D): -2.030 1.197 -1.301 0.042 -0.024 ----- RESID 46 (E): 0.152 0.396 -2.114 -0.478 0.552 ----- RESID 47 (G): -1.220 ----- ----- -1.045 ----- ----- RESID 48 (P): ----- -0.152 -2.975 0.164 -1.906 ----- RESID 49 (V): 4.948 0.117 -0.293 0.222 1.138 ----- RESID 50 (V): 0.353 -0.899 -0.097 2.567 0.967 ----- RESID 51 (G): -1.857 ----- 0.023 -0.201 ----- ----- RESID 52 (A): -3.056 0.043 1.567 0.433 2.638 ----- RESID 53 (H): -2.981 0.504 0.112 1.086 0.813 ----- RESID 54 (F): -5.137 0.105 -1.691 -0.279 0.638 ----- RESID 55 (T): -0.381 0.341 -1.992 -1.702 1.514 ----- RESID 56 (G): -2.471 ----- -0.955 0.101 ----- ----- RESID 57 (R): -2.815 0.450 -1.818 -0.411 1.639 ----- RESID 58 (N): 1.190 -0.316 -1.018 -1.061 -1.251 ----- RESID 59 (V): -5.787 0.277 0.943 1.454 2.129 ----- RESID 60 (T): -2.452 -0.006 ----- -0.129 -0.376 ----- RESID 61 (P): ----- -0.052 -0.011 0.926 -0.049 ----- RESID 62 (E): -5.783 -0.006 -0.394 0.468 0.878 ----- RESID 63 (R): -0.403 -0.006 -0.281 0.996 0.303 ----- RESID 64 (T): -0.756 0.625 0.540 -0.584 2.671 ----- RESID 65 (W): -0.631 0.145 -0.732 1.714 -0.420 ----- RESID 66 (E): -4.102 1.423 2.241 -1.529 2.967 ----- RESID 67 (T): -3.426 0.266 -0.819 -1.072 1.152 ----- RESID 68 (R): -2.589 0.116 -0.168 -1.232 0.805 ----- RESID 69 (S): 1.271 0.488 -0.683 0.662 2.018 ----- RESID 70 (E): -5.357 0.251 -0.557 -1.074 3.097 ----- RESID 71 (V): -2.040 0.164 1.096 0.424 1.592 ----- RESID 72 (I): -1.464 0.305 -0.288 0.251 0.762 ----- RESID 73 (V): 1.490 -0.303 -1.245 1.022 -1.190 ----- RESID 74 (A): 0.804 0.372 -1.278 1.183 -2.564 ----- RESID 75 (E): 0.817 0.008 ----- -1.297 0.509 ----- RESID 76 (P): ----- -1.642 ----- -1.955 -0.349 ----- RESID 77 (N): ----- -0.757 -2.891 2.068 -2.637 ----- RESID 78 (R): -4.593 0.335 0.378 0.805 3.059 ----- RESID 79 (C): 2.359 0.624 -0.139 -0.582 0.162 ----- RESID 80 (F): -0.010 0.030 -0.927 1.651 1.318 ----- RESID 81 (G): -0.181 ----- 0.150 2.167 ----- ----- RESID 82 (W): 1.251 0.237 -2.535 2.957 1.461 ----- RESID 83 (S): -2.767 0.488 -0.529 -2.023 2.652 ----- RESID 84 (V): -3.137 0.732 0.596 -1.990 3.963 ----- RESID 85 (T): -0.405 -0.221 -0.048 -1.050 -2.715 ----- RESID 86 (D): -0.830 0.031 -0.113 0.025 0.417 ----- RESID 87 (G): -9.277 ----- 0.112 -0.414 ----- ----- RESID 88 (N): 2.210 -0.177 0.012 0.205 -1.304 ----- RESID 89 (V): -3.460 0.753 0.442 -1.922 4.583 ----- RESID 90 (K): -2.510 0.533 -0.995 -0.727 2.007 ----- RESID 91 (W): -0.625 -0.073 -0.287 -0.675 -0.954 ----- RESID 92 (I): -5.470 0.217 2.067 2.034 3.613 ----- RESID 93 (Y): -0.541 0.704 -0.110 0.328 2.214 ----- RESID 94 (S): -2.277 0.427 -0.824 -0.310 1.216 ----- RESID 95 (M): -6.806 0.607 -1.023 -0.515 1.789 ----- RESID 96 (E): -5.701 0.121 ----- -0.256 2.673 ----- RESID 97 (P): ----- 0.369 0.214 0.098 1.250 ----- RESID 98 (L): -2.218 0.218 -1.140 -0.133 1.514 ----- RESID 99 (E): 4.903 -0.313 -0.341 1.511 -2.124 ----- RESID 100 (E): 1.440 0.043 -0.339 0.089 -0.833 ----- RESID 101 (G): 3.413 ----- 1.150 -0.266 ----- ----- RESID 102 (T): 3.264 -0.007 -1.204 1.207 1.373 ----- RESID 103 (V): -2.068 0.412 0.066 -0.517 1.424 ----- RESID 104 (L): 2.580 0.509 -1.617 -0.873 3.602 ----- RESID 105 (T): 0.783 0.180 0.104 -0.064 -0.506 ----- RESID 106 (E): 0.990 0.155 -2.095 0.950 -1.181 ----- RESID 107 (S): 4.449 0.631 -1.582 -1.296 2.054 ----- RESID 108 (W): -5.231 0.319 0.271 -0.466 3.589 ----- RESID 109 (E): -1.787 0.202 -2.391 -0.355 2.200 ----- RESID 110 (F): 1.542 0.095 2.822 -2.240 -0.287 ----- RESID 111 (T): -1.012 0.120 ----- 2.767 -2.447 ----- RESID 113 (K): ----- -0.343 2.059 ----- ----- ----- RESID 114 (G): 1.759 ----- ----- 0.289 ----- ----- RESID 115 (Q): 0.778 -0.418 -0.648 0.349 0.860 ----- RESID 116 (R): ----- -0.056 -0.869 -0.426 0.063 ----- RESID 117 (F): 1.094 0.123 0.915 0.660 0.369 ----- RESID 118 (F): 3.925 0.083 0.647 0.631 0.499 ----- RESID 119 (H): -0.324 0.089 1.402 0.109 -0.260 ----- RESID 120 (D): 2.074 -0.038 -0.111 0.693 -0.125 ----- RESID 121 (K): 0.145 -0.304 0.533 0.563 0.325 ----- RESID 122 (F): -4.773 0.255 0.261 -1.908 -0.004 ----- RESID 123 (G): 3.891 ----- ----- 0.484 ----- ----- RESID 124 (D): ----- -0.018 0.406 0.801 -0.706 ----- RESID 125 (K): -1.268 0.184 -0.091 -0.063 -0.203 ----- RESID 126 (S): 0.721 -0.528 -0.012 2.477 0.211 ----- RESID 127 (I): 0.820 0.134 1.244 -0.313 -0.884 ----- RESID 128 (E): 0.760 0.199 0.900 -0.225 0.505 ----- RESID 129 (E): -1.150 0.565 1.369 0.111 0.228 ----- RESID 130 (I): 3.627 -0.227 -0.204 2.474 0.208 ----- RESID 131 (E): -0.616 0.441 0.396 -0.646 -0.279 ----- RESID 132 (K): -0.498 -0.032 1.306 1.311 0.189 ----- RESID 133 (R): 0.320 0.130 0.408 -0.854 -0.024 ----- RESID 134 (R): 2.075 -0.286 -0.848 0.415 0.868 ----- RESID 135 (L): -0.747 -0.336 0.685 0.420 -0.448 ----- RESID 136 (A): -0.688 0.106 1.874 -0.099 0.038 ----- RESID 137 (A): 2.379 -0.090 -0.402 1.303 -2.083 ----- RESID 138 (I): -1.278 -0.528 0.392 0.321 -0.055 ----- RESID 139 (T): -5.456 -0.067 0.506 -1.787 0.789 ----- RESID 140 (G): 0.457 ----- 0.785 0.551 ----- ----- RESID 141 (I): 0.086 0.149 ----- 1.069 0.188 ----- RESID 142 (P): ----- -0.204 0.133 1.003 0.159 ----- RESID 143 (E): -5.713 0.158 0.915 -0.460 0.694 ----- RESID 144 (T): 2.614 0.227 -1.058 0.093 0.962 ----- RESID 145 (L): -0.812 -0.130 -0.018 0.408 -0.460 ----- RESID 146 (V): -1.094 -0.008 0.015 -0.424 0.995 ----- RESID 147 (A): 0.207 0.196 0.638 0.240 0.792 ----- RESID 148 (I): 0.681 -0.271 -0.943 1.069 0.442 ----- RESID 149 (Q): -0.457 -0.190 0.126 0.782 0.884 ----- RESID 150 (R): 0.491 -0.117 0.312 0.147 -0.199 ----- RESID 151 (I): -0.918 -0.084 0.926 0.648 1.009 ----- RESID 152 (L): -2.177 0.246 -0.195 -0.739 1.238 ----- RESID 153 (E): -1.260 0.220 -0.967 -0.750 -0.304 ----- RESID 154 (V): 1.863 0.275 0.424 -1.440 0.754 ----- RESID 155 (E): 3.982 0.152 0.051 0.748 -0.166 ----- RESID 156 (L): 2.351 0.256 0.091 -1.277 -0.593 ----- RESID 157 (E): 6.542 -0.416 0.678 0.776 -2.438 ----- RESID 158 (H): -2.288 0.202 -0.492 -1.151 2.194 ----- RESID 159 (H): 15.044 0.279 ----- -0.117 0.506 ----- DATA CS_STAT_INFO N RMS: 3.257 ppm Count: 142 Average Difference: 0.365 +/- 3.248 ppm DATA CS_STAT_INFO HA RMS: 0.460 ppm Count: 157 Average Difference: -0.102 +/- 0.450 ppm DATA CS_STAT_INFO C RMS: 1.141 ppm Count: 142 Average Difference: 0.120 +/- 1.138 ppm DATA CS_STAT_INFO CA RMS: 1.270 ppm Count: 156 Average Difference: -0.110 +/- 1.269 ppm DATA CS_STAT_INFO CB RMS: 1.537 ppm Count: 146 Average Difference: -0.496 +/- 1.460 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.400 4.400 4.623 -0.223 RESID 2 (P): CA 62.400 62.400 62.529 -0.129 RESID 2 (P): CB 32.800 32.800 32.522 0.278 RESID 3 (K): HA 4.480 4.480 4.178 0.302 RESID 3 (K): C 176.600 176.600 176.738 -0.138 RESID 3 (K): CA 55.900 55.900 56.043 -0.143 RESID 3 (K): CB 34.200 34.200 31.547 2.653 RESID 4 (S): N 117.800 117.800 117.634 0.166 RESID 4 (S): HA 4.220 4.220 4.079 0.141 RESID 4 (S): C 174.100 174.100 174.073 0.027 RESID 4 (S): CA 59.700 59.700 60.985 -1.285 RESID 4 (S): CB 63.700 63.700 62.090 1.610 RESID 5 (L): N 124.700 124.700 121.897 2.803 RESID 5 (L): HA 4.800 4.800 4.714 0.086 RESID 5 (L): C 175.500 175.500 174.475 1.025 RESID 5 (L): CA 54.000 54.000 54.859 -0.860 RESID 5 (L): CB 43.200 43.200 44.663 -1.463 RESID 6 (T): N 111.200 111.200 116.929 -5.729 RESID 6 (T): HA 5.620 5.620 4.967 0.653 RESID 6 (T): C 174.500 174.500 172.555 1.945 RESID 6 (T): CA 59.700 59.700 60.859 -1.159 RESID 6 (T): CB 73.000 73.000 70.569 2.431 RESID 7 (F): N 120.700 120.700 125.011 -4.311 RESID 7 (F): HA 4.750 4.750 4.967 -0.217 RESID 7 (F): C 172.100 172.100 172.770 -0.670 RESID 7 (F): CA 59.300 59.300 56.971 2.329 RESID 7 (F): CB 43.500 43.500 43.440 0.060 RESID 8 (E): N 122.100 122.100 123.699 -1.599 RESID 8 (E): HA 5.380 5.380 4.821 0.559 RESID 8 (E): C 172.500 172.500 174.073 -1.573 RESID 8 (E): CA 54.500 54.500 54.292 0.208 RESID 8 (E): CB 33.500 33.500 33.611 -0.111 RESID 9 (D): N 117.400 117.400 120.319 -2.919 RESID 9 (D): HA 4.820 4.820 4.778 0.042 RESID 9 (D): C 173.500 173.500 173.847 -0.347 RESID 9 (D): CA 53.100 53.100 53.727 -0.627 RESID 9 (D): CB 45.100 45.100 44.328 0.772 RESID 10 (S): N 113.600 113.600 119.033 -5.433 RESID 10 (S): HA 5.990 5.990 5.684 0.306 RESID 10 (S): C 172.600 172.600 173.263 -0.663 RESID 10 (S): CA 57.300 57.300 56.734 0.566 RESID 10 (S): CB 68.100 68.100 66.174 1.926 RESID 11 (I): N 122.700 122.700 124.295 -1.595 RESID 11 (I): HA 4.520 4.520 4.412 0.108 RESID 11 (I): C 171.300 171.300 173.673 -2.373 RESID 11 (I): CA 61.000 61.000 60.214 0.786 RESID 11 (I): CB 43.400 43.400 42.235 1.165 RESID 12 (N): N 124.600 124.600 125.482 -0.882 RESID 12 (N): HA 5.280 5.280 4.843 0.437 RESID 12 (N): C 174.700 174.700 174.597 0.103 RESID 12 (N): CA 52.300 52.300 53.220 -0.920 RESID 12 (N): CB 38.600 38.600 38.964 -0.364 RESID 13 (I): N 122.900 122.900 123.301 -0.401 RESID 13 (I): HA 4.450 4.450 4.507 -0.057 RESID 13 (I): C 175.300 175.300 175.646 -0.346 RESID 13 (I): CA 60.300 60.300 59.831 0.468 RESID 13 (I): CB 41.600 41.600 40.671 0.929 RESID 14 (A): N 136.600 136.600 128.202 8.398 RESID 14 (A): HA 4.700 4.700 4.596 0.104 RESID 14 (A): C 175.100 175.100 176.925 -1.825 RESID 14 (A): CA 51.000 51.000 52.477 -1.478 RESID 14 (A): CB 16.300 16.300 19.165 -2.865 RESID 15 (A): N 122.100 122.100 122.209 -0.109 RESID 15 (A): HA 4.760 4.760 4.653 0.107 RESID 15 (A): CA 50.000 50.000 49.036 0.964 RESID 15 (A): CB 21.100 21.100 19.059 2.041 RESID 16 (P): HA 4.610 4.610 4.358 0.252 RESID 16 (P): C 179.200 179.200 177.804 1.396 RESID 16 (P): CA 62.100 62.100 62.863 -0.763 RESID 16 (P): CB 33.100 33.100 32.629 0.471 RESID 17 (I): N 124.400 124.400 120.939 3.461 RESID 17 (I): HA 3.990 3.990 3.748 0.242 RESID 17 (I): C 175.800 175.800 176.824 -1.024 RESID 17 (I): CA 65.700 65.700 64.651 1.049 RESID 17 (I): CB 38.700 38.700 38.269 0.431 RESID 18 (N): N 117.200 117.200 118.161 -0.961 RESID 18 (N): HA 4.690 4.690 4.383 0.307 RESID 18 (N): C 178.700 178.700 177.860 0.840 RESID 18 (N): CA 55.800 55.800 56.691 -0.891 RESID 18 (N): CB 37.100 37.100 37.344 -0.244 RESID 19 (Q): N 120.300 120.300 119.691 0.609 RESID 19 (Q): HA 4.120 4.120 4.056 0.064 RESID 19 (Q): C 178.500 178.500 178.350 0.150 RESID 19 (Q): CA 58.300 58.300 58.639 -0.339 RESID 19 (Q): CB 28.300 28.300 28.805 -0.505 RESID 20 (V): N 120.300 120.300 120.424 -0.124 RESID 20 (V): HA 3.450 3.450 3.667 -0.217 RESID 20 (V): C 177.500 177.500 177.754 -0.254 RESID 20 (V): CA 66.200 66.200 66.643 -0.443 RESID 20 (V): CB 30.900 30.900 31.533 -0.633 RESID 21 (Y): N 118.800 118.800 120.509 -1.709 RESID 21 (Y): HA 3.580 3.580 4.029 -0.449 RESID 21 (Y): C 177.800 177.800 177.083 0.717 RESID 21 (Y): CA 62.900 62.900 61.351 1.549 RESID 21 (Y): CB 38.400 38.400 38.175 0.226 RESID 22 (A): N 120.400 120.400 121.961 -1.561 RESID 22 (A): HA 3.760 3.760 3.912 -0.152 RESID 22 (A): C 178.000 178.000 178.789 -0.789 RESID 22 (A): CA 54.700 54.700 54.417 0.283 RESID 22 (A): CB 18.500 18.500 18.477 0.023 RESID 23 (L): N 116.400 116.400 116.524 -0.124 RESID 23 (L): HA 4.230 4.230 4.093 0.137 RESID 23 (L): C 177.200 177.200 178.400 -1.200 RESID 23 (L): CA 58.000 58.000 56.190 1.810 RESID 23 (L): CB 42.400 42.400 42.280 0.120 RESID 24 (V): N 128.600 128.600 117.604 10.996 RESID 24 (V): HA 3.360 3.360 3.857 -0.497 RESID 24 (V): C 175.200 175.200 176.020 -0.820 RESID 24 (V): CA 64.300 64.300 63.973 0.327 RESID 24 (V): CB 30.800 30.800 32.652 -1.852 RESID 25 (S): N 108.500 108.500 114.448 -5.948 RESID 25 (S): HA 2.520 2.520 4.167 -1.647 RESID 25 (S): CA 58.200 58.200 57.150 1.050 RESID 25 (S): CB 63.600 63.600 63.454 0.146 RESID 26 (D): HA 4.910 4.910 4.596 0.314 RESID 26 (D): C 175.500 175.500 175.412 0.088 RESID 26 (D): CA 51.200 51.200 54.744 -3.544 RESID 26 (D): CB 38.100 38.100 41.965 -3.865 RESID 27 (I): N 123.500 123.500 115.884 7.616 RESID 27 (I): HA 3.390 3.390 4.741 -1.351 RESID 27 (I): C 178.900 178.900 175.643 3.257 RESID 27 (I): CA 61.700 61.700 61.321 0.379 RESID 27 (I): CB 36.600 36.600 38.830 -2.230 RESID 28 (T): N 112.500 112.500 119.523 -7.023 RESID 28 (T): HA 4.350 4.350 4.419 -0.069 RESID 28 (T): C 176.500 176.500 174.303 2.197 RESID 28 (T): CA 64.000 64.000 63.360 0.640 RESID 28 (T): CB 68.600 68.600 67.481 1.119 RESID 29 (R): N 121.100 121.100 124.328 -3.228 RESID 29 (R): HA 4.280 4.280 4.895 -0.615 RESID 29 (R): CA 56.200 56.200 54.309 1.891 RESID 29 (R): CB 30.600 30.600 32.824 -2.224 RESID 30 (T): HA 5.870 5.870 4.288 1.582 RESID 30 (T): C 174.000 174.000 175.335 -1.335 RESID 30 (T): CA 66.000 66.000 63.862 2.138 RESID 30 (T): CB 69.400 69.400 69.556 -0.156 RESID 31 (G): N 106.200 106.200 107.819 -1.619 RESID 31 (G): C 175.200 175.200 174.348 0.852 RESID 31 (G): CA 46.200 46.200 44.767 1.433 RESID 32 (E): N 118.400 118.400 118.867 -0.467 RESID 32 (E): HA 3.970 3.970 4.207 -0.237 RESID 32 (E): C 177.500 177.500 177.246 0.254 RESID 32 (E): CA 58.800 58.800 58.726 0.074 RESID 32 (E): CB 29.800 29.800 29.606 0.194 RESID 33 (W): N 113.200 113.200 117.342 -4.142 RESID 33 (W): HA 4.940 4.940 4.767 0.173 RESID 33 (W): C 175.300 175.300 175.739 -0.439 RESID 33 (W): CA 56.400 56.400 55.825 0.576 RESID 33 (W): CB 30.600 30.600 29.219 1.381 RESID 34 (S): N 118.600 118.600 116.356 2.244 RESID 34 (S): HA 4.930 4.930 4.621 0.309 RESID 34 (S): CA 54.700 54.700 54.951 -0.251 RESID 34 (S): CB 63.000 63.000 63.981 -0.981 RESID 35 (P): HA 4.460 4.460 4.485 -0.025 RESID 35 (P): C 177.100 177.100 177.136 -0.036 RESID 35 (P): CA 64.500 64.500 63.703 0.797 RESID 35 (P): CB 32.300 32.300 32.136 0.164 RESID 36 (V): N 113.900 113.900 111.375 2.525 RESID 36 (V): HA 4.100 4.100 4.179 -0.079 RESID 36 (V): C 174.200 174.200 176.202 -2.002 RESID 36 (V): CA 62.900 62.900 61.285 1.615 RESID 36 (V): CB 32.500 32.500 30.985 1.515 RESID 37 (C): N 121.000 121.000 121.559 -0.559 RESID 37 (C): HA 4.460 4.460 4.299 0.161 RESID 37 (C): C 173.600 173.600 174.878 -1.278 RESID 37 (C): CA 58.500 58.500 59.299 -0.799 RESID 37 (C): CB 27.000 27.000 27.053 -0.053 RESID 38 (E): N 129.300 129.300 129.553 -0.253 RESID 38 (E): HA 4.140 4.140 4.422 -0.282 RESID 38 (E): C 176.500 176.500 176.220 0.280 RESID 38 (E): CA 57.900 57.900 57.667 0.233 RESID 38 (E): CB 31.800 31.800 30.495 1.305 RESID 39 (K): N 117.100 117.100 118.363 -1.263 RESID 39 (K): HA 4.470 4.470 4.515 -0.045 RESID 39 (K): C 173.600 173.600 174.194 -0.594 RESID 39 (K): CA 55.800 55.800 56.092 -0.292 RESID 39 (K): CB 36.500 36.500 34.629 1.871 RESID 40 (C): N 125.100 125.100 124.225 0.875 RESID 40 (C): HA 5.410 5.410 4.598 0.812 RESID 40 (C): C 173.000 173.000 172.722 0.278 RESID 40 (C): CA 57.100 57.100 57.794 -0.694 RESID 40 (C): CB 30.100 30.100 28.879 1.221 RESID 41 (W): N 124.300 124.300 127.166 -2.866 RESID 41 (W): HA 4.830 4.830 4.839 -0.009 RESID 41 (W): C 174.100 174.100 173.460 0.640 RESID 41 (W): CA 56.300 56.300 56.443 -0.143 RESID 41 (W): CB 32.400 32.400 32.428 -0.028 RESID 42 (W): N 123.700 123.700 127.469 -3.769 RESID 42 (W): HA 4.830 4.830 4.865 -0.035 RESID 42 (W): C 178.200 178.200 176.696 1.504 RESID 42 (W): CA 57.000 57.000 55.438 1.562 RESID 42 (W): CB 31.600 31.600 31.617 -0.017 RESID 43 (D): N 124.400 124.400 123.514 0.886 RESID 43 (D): HA 4.680 4.680 4.414 0.266 RESID 43 (D): C 176.300 176.300 176.897 -0.597 RESID 43 (D): CA 56.300 56.300 56.780 -0.480 RESID 43 (D): CB 40.300 40.300 40.732 -0.432 RESID 44 (E): N 119.400 119.400 117.919 1.481 RESID 44 (E): HA 4.270 4.270 4.162 0.108 RESID 44 (E): C 176.500 176.500 177.516 -1.016 RESID 44 (E): CA 57.600 57.600 58.243 -0.643 RESID 44 (E): CB 30.200 30.200 28.478 1.722 RESID 45 (D): N 118.300 118.300 119.144 -0.844 RESID 45 (D): HA 4.480 4.480 4.401 0.079 RESID 45 (D): C 175.900 175.900 177.486 -1.586 RESID 45 (D): CA 56.000 56.000 56.293 -0.293 RESID 45 (D): CB 40.200 40.200 41.053 -0.853 RESID 46 (E): N 118.200 118.200 117.186 1.014 RESID 46 (E): HA 4.460 4.460 4.429 0.031 RESID 46 (E): C 175.200 175.200 176.903 -1.703 RESID 46 (E): CA 56.600 56.600 56.427 0.173 RESID 46 (E): CB 30.800 30.800 31.417 -0.617 RESID 47 (G): N 106.400 106.400 109.007 -2.607 RESID 47 (G): CA 43.600 43.600 44.852 -1.252 RESID 48 (P): HA 4.590 4.590 4.703 -0.113 RESID 48 (P): C 173.400 173.400 175.943 -2.543 RESID 48 (P): CA 63.100 63.100 62.519 0.581 RESID 48 (P): CB 29.100 29.100 31.357 -2.257 RESID 49 (V): N 121.900 121.900 118.330 3.570 RESID 49 (V): HA 4.610 4.610 4.690 -0.080 RESID 49 (V): C 175.100 175.100 175.533 -0.433 RESID 49 (V): CA 59.300 59.300 58.483 0.817 RESID 49 (V): CB 35.500 35.500 34.637 0.863 RESID 50 (V): N 121.700 121.700 122.812 -1.112 RESID 50 (V): HA 3.300 3.300 4.075 -0.775 RESID 50 (V): C 177.400 177.400 177.070 0.330 RESID 50 (V): CA 66.200 66.200 63.875 2.325 RESID 50 (V): CB 31.300 31.300 30.420 0.880 RESID 51 (G): N 115.800 115.800 116.860 -1.060 RESID 51 (G): C 174.200 174.200 174.082 0.118 RESID 51 (G): CA 44.600 44.600 44.752 -0.152 RESID 52 (A): N 123.000 123.000 125.093 -2.093 RESID 52 (A): HA 4.550 4.550 4.506 0.044 RESID 52 (A): C 177.300 177.300 175.821 1.479 RESID 52 (A): CA 52.800 52.800 53.067 -0.267 RESID 52 (A): CB 23.100 23.100 19.968 3.132 RESID 53 (H): N 115.900 115.900 116.351 -0.451 RESID 53 (H): HA 6.020 6.020 5.982 0.038 RESID 53 (H): C 174.200 174.200 173.531 0.669 RESID 53 (H): CA 55.200 55.200 53.614 1.586 RESID 53 (H): CB 32.100 32.100 32.094 0.006 RESID 54 (F): N 115.800 115.800 122.187 -6.387 RESID 54 (F): HA 5.150 5.150 4.764 0.386 RESID 54 (F): C 172.600 172.600 174.082 -1.482 RESID 54 (F): CA 55.500 55.500 56.893 -1.393 RESID 54 (F): CB 41.700 41.700 44.367 -2.667 RESID 55 (T): N 118.300 118.300 116.289 2.011 RESID 55 (T): HA 4.770 4.770 4.844 -0.074 RESID 55 (T): C 171.800 171.800 174.097 -2.297 RESID 55 (T): CA 61.000 61.000 61.092 -0.092 RESID 55 (T): CB 70.200 70.200 70.214 -0.014 RESID 56 (G): N 110.500 110.500 109.562 0.938 RESID 56 (G): C 171.100 171.100 172.338 -1.238 RESID 56 (G): CA 44.300 44.300 44.787 -0.487 RESID 57 (R): N 123.800 123.800 119.791 4.009 RESID 57 (R): HA 4.660 4.660 4.615 0.045 RESID 57 (R): C 172.900 172.900 174.436 -1.536 RESID 57 (R): CA 55.300 55.300 54.869 0.431 RESID 57 (R): CB 32.500 32.500 32.495 0.005 RESID 58 (N): N 127.200 127.200 124.946 2.254 RESID 58 (N): HA 5.060 5.060 5.291 -0.231 RESID 58 (N): C 173.100 173.100 174.082 -0.982 RESID 58 (N): CA 51.900 51.900 53.130 -1.230 RESID 58 (N): CB 38.800 38.800 40.103 -1.304 RESID 59 (V): N 121.400 121.400 123.220 -1.820 RESID 59 (V): HA 4.680 4.680 4.967 -0.287 RESID 59 (V): C 175.100 175.100 174.265 0.835 RESID 59 (V): CA 62.400 62.400 60.114 2.286 RESID 59 (V): CB 35.800 35.800 34.979 0.821 RESID 60 (T): N 118.000 118.000 117.982 0.018 RESID 60 (T): HA 5.000 5.000 5.002 -0.002 RESID 60 (T): CA 58.900 58.900 58.504 0.396 RESID 60 (T): CB 70.200 70.200 69.941 0.259 RESID 61 (P): HA 4.280 4.280 4.314 -0.034 RESID 61 (P): C 177.700 177.700 176.949 0.751 RESID 61 (P): CA 65.500 65.500 65.205 0.295 RESID 61 (P): CB 31.800 31.800 31.792 0.008 RESID 62 (E): N 111.700 111.700 114.709 -3.009 RESID 62 (E): HA 4.280 4.280 4.365 -0.085 RESID 62 (E): C 176.500 176.500 176.309 0.191 RESID 62 (E): CA 57.600 57.600 55.817 1.783 RESID 62 (E): CB 31.000 31.000 30.350 0.650 RESID 63 (R): N 118.000 118.000 121.326 -3.326 RESID 63 (R): HA 4.690 4.690 4.667 0.023 RESID 63 (R): C 174.000 174.000 174.472 -0.472 RESID 63 (R): CA 56.700 56.700 55.716 0.984 RESID 63 (R): CB 33.700 33.700 32.677 1.023 RESID 64 (T): N 120.700 120.700 123.058 -2.358 RESID 64 (T): HA 5.780 5.780 4.960 0.820 RESID 64 (T): C 174.000 174.000 173.350 0.650 RESID 64 (T): CA 61.600 61.600 61.884 -0.284 RESID 64 (T): CB 71.700 71.700 69.999 1.701 RESID 65 (W): N 128.000 128.000 128.415 -0.415 RESID 65 (W): HA 5.170 5.170 5.026 0.144 RESID 65 (W): C 172.800 172.800 173.339 -0.539 RESID 65 (W): CA 57.300 57.300 56.731 0.569 RESID 65 (W): CB 32.900 32.900 33.440 -0.540 RESID 66 (E): N 120.800 120.800 127.729 -6.929 RESID 66 (E): HA 5.590 5.590 4.275 1.315 RESID 66 (E): C 177.300 177.300 175.105 2.195 RESID 66 (E): CA 54.200 54.200 55.540 -1.340 RESID 66 (E): CB 32.700 32.700 30.109 2.591 RESID 67 (T): N 113.700 113.700 117.808 -4.108 RESID 67 (T): HA 4.750 4.750 4.855 -0.105 RESID 67 (T): C 173.300 173.300 174.140 -0.840 RESID 67 (T): CA 59.500 59.500 60.399 -0.899 RESID 67 (T): CB 71.500 71.500 70.369 1.131 RESID 68 (R): N 125.300 125.300 126.674 -1.374 RESID 68 (R): HA 4.860 4.860 4.934 -0.074 RESID 68 (R): C 175.700 175.700 175.654 0.046 RESID 68 (R): CA 55.000 55.000 54.805 0.195 RESID 68 (R): CB 31.700 31.700 31.171 0.529 RESID 69 (S): N 122.000 122.000 121.952 0.048 RESID 69 (S): HA 5.570 5.570 5.281 0.289 RESID 69 (S): C 172.200 172.200 173.258 -1.058 RESID 69 (S): CA 58.000 58.000 58.515 -0.515 RESID 69 (S): CB 66.700 66.700 64.549 2.151 RESID 70 (E): N 121.900 121.900 128.285 -6.385 RESID 70 (E): HA 5.200 5.200 5.256 -0.056 RESID 70 (E): C 176.000 176.000 176.214 -0.214 RESID 70 (E): CA 53.600 53.600 54.390 -0.790 RESID 70 (E): CB 34.700 34.700 32.659 2.041 RESID 71 (V): N 126.600 126.600 128.797 -2.197 RESID 71 (V): HA 4.250 4.250 4.428 -0.178 RESID 71 (V): C 177.600 177.600 176.628 0.972 RESID 71 (V): CA 64.800 64.800 63.787 1.013 RESID 71 (V): CB 32.200 32.200 31.022 1.178 RESID 72 (I): N 123.200 123.200 126.115 -2.915 RESID 72 (I): HA 4.730 4.730 4.372 0.358 RESID 72 (I): C 175.200 175.200 175.878 -0.678 RESID 72 (I): CA 62.000 62.000 63.051 -1.051 RESID 72 (I): CB 39.600 39.600 38.736 0.864 RESID 73 (V): N 121.700 121.700 120.384 1.316 RESID 73 (V): HA 4.200 4.200 4.409 -0.209 RESID 73 (V): C 172.000 172.000 173.577 -1.577 RESID 73 (V): CA 62.100 62.100 60.997 1.103 RESID 73 (V): CB 34.700 34.700 36.191 -1.492 RESID 74 (A): N 131.100 131.100 129.981 1.119 RESID 74 (A): HA 5.320 5.320 5.063 0.257 RESID 74 (A): C 174.900 174.900 175.626 -0.726 RESID 74 (A): CA 52.700 52.700 51.237 1.463 RESID 74 (A): CB 18.300 18.300 21.616 -3.316 RESID 75 (E): N 126.100 126.100 123.067 3.033 RESID 75 (E): HA 4.970 4.970 4.688 0.282 RESID 75 (E): CA 52.100 52.100 52.317 -0.217 RESID 75 (E): CB 31.300 31.300 31.505 -0.205 RESID 76 (P): HA 2.620 2.620 4.346 -1.726 RESID 76 (P): CA 63.900 63.900 63.715 0.185 RESID 76 (P): CB 31.900 31.900 31.149 0.751 RESID 77 (N): HA 3.760 3.760 4.505 -0.745 RESID 77 (N): C 172.700 172.700 173.980 -1.280 RESID 77 (N): CA 55.100 55.100 54.309 0.791 RESID 77 (N): CB 36.900 36.900 37.362 -0.462 RESID 78 (R): N 115.300 115.300 115.825 -0.525 RESID 78 (R): HA 4.900 4.900 4.840 0.060 RESID 78 (R): C 176.000 176.000 174.502 1.498 RESID 78 (R): CA 58.300 58.300 57.071 1.229 RESID 78 (R): CB 34.000 34.000 32.893 1.107 RESID 79 (C): N 117.700 117.700 118.166 -0.466 RESID 79 (C): HA 5.670 5.670 5.124 0.546 RESID 79 (C): C 172.200 172.200 172.695 -0.495 RESID 79 (C): CA 58.200 58.200 58.557 -0.357 RESID 79 (C): CB 29.500 29.500 30.696 -1.196 RESID 80 (F): N 129.500 129.500 124.080 5.420 RESID 80 (F): HA 5.520 5.520 5.413 0.107 RESID 80 (F): C 173.400 173.400 175.968 -2.568 RESID 80 (F): CA 57.900 57.900 56.694 1.206 RESID 80 (F): CB 43.800 43.800 41.357 2.443 RESID 81 (G): N 114.500 114.500 112.893 1.607 RESID 81 (G): C 171.900 171.900 172.854 -0.954 RESID 81 (G): CA 46.600 46.600 44.240 2.360 RESID 82 (W): N 121.700 121.700 123.320 -1.620 RESID 82 (W): HA 5.790 5.790 5.698 0.092 RESID 82 (W): C 171.500 171.500 174.098 -2.598 RESID 82 (W): CA 57.400 57.400 54.074 3.326 RESID 82 (W): CB 33.900 33.900 31.543 2.357 RESID 83 (S): N 113.600 113.600 117.645 -4.045 RESID 83 (S): HA 5.680 5.680 5.136 0.544 RESID 83 (S): C 174.500 174.500 174.933 -0.433 RESID 83 (S): CA 54.800 54.800 56.079 -1.279 RESID 83 (S): CB 66.700 66.700 64.474 2.226 RESID 84 (V): N 125.400 125.400 129.846 -4.446 RESID 84 (V): HA 4.850 4.850 4.582 0.268 RESID 84 (V): C 176.500 176.500 176.993 -0.493 RESID 84 (V): CA 61.400 61.400 63.624 -2.224 RESID 84 (V): CB 34.600 34.600 30.638 3.962 RESID 85 (T): N 120.300 120.300 120.877 -0.577 RESID 85 (T): HA 3.720 3.720 4.087 -0.367 RESID 85 (T): C 173.500 173.500 173.924 -0.424 RESID 85 (T): CA 62.900 62.900 66.050 -3.151 RESID 85 (T): CB 66.600 66.600 68.534 -1.934 RESID 86 (D): N 119.000 119.000 124.099 -5.099 RESID 86 (D): HA 4.220 4.220 4.635 -0.415 RESID 86 (D): C 177.100 177.100 175.854 1.246 RESID 86 (D): CA 54.700 54.700 54.884 -0.184 RESID 86 (D): CB 39.700 39.700 41.304 -1.605 RESID 87 (G): N 103.400 103.400 114.212 -10.812 RESID 87 (G): C 175.000 175.000 173.295 1.705 RESID 87 (G): CA 45.600 45.600 46.131 -0.531 RESID 88 (N): N 122.300 122.300 118.865 3.435 RESID 88 (N): HA 4.110 4.110 4.451 -0.341 RESID 88 (N): C 174.500 174.500 174.041 0.459 RESID 88 (N): CA 55.600 55.600 53.979 1.621 RESID 88 (N): CB 38.200 38.200 40.569 -2.369 RESID 89 (V): N 115.700 115.700 117.860 -2.160 RESID 89 (V): HA 4.830 4.830 3.967 0.863 RESID 89 (V): C 174.700 174.700 174.167 0.533 RESID 89 (V): CA 59.600 59.600 60.950 -1.350 RESID 89 (V): CB 37.000 37.000 34.953 2.046 RESID 90 (K): N 123.600 123.600 123.050 0.550 RESID 90 (K): HA 5.010 5.010 4.714 0.296 RESID 90 (K): C 174.100 174.100 174.722 -0.622 RESID 90 (K): CA 54.900 54.900 55.186 -0.286 RESID 90 (K): CB 36.300 36.300 35.042 1.258 RESID 91 (W): N 124.600 124.600 126.265 -1.665 RESID 91 (W): HA 5.100 5.100 4.818 0.282 RESID 91 (W): C 174.600 174.600 175.242 -0.642 RESID 91 (W): CA 54.900 54.900 55.586 -0.685 RESID 91 (W): CB 30.800 30.800 30.110 0.690 RESID 92 (I): N 118.000 118.000 124.086 -6.086 RESID 92 (I): HA 4.560 4.560 4.407 0.153 RESID 92 (I): C 176.300 176.300 174.704 1.596 RESID 92 (I): CA 60.800 60.800 58.696 2.104 RESID 92 (I): CB 42.100 42.100 37.518 4.582 RESID 93 (Y): N 127.700 127.700 128.010 -0.310 RESID 93 (Y): HA 5.850 5.850 5.503 0.347 RESID 93 (Y): C 175.300 175.300 176.291 -0.991 RESID 93 (Y): CA 57.100 57.100 56.732 0.368 RESID 93 (Y): CB 40.800 40.800 42.117 -1.317 RESID 94 (S): N 117.900 117.900 117.231 0.669 RESID 94 (S): HA 5.510 5.510 5.428 0.082 RESID 94 (S): C 172.700 172.700 173.332 -0.632 RESID 94 (S): CA 57.300 57.300 57.602 -0.302 RESID 94 (S): CB 65.600 65.600 65.957 -0.356 RESID 95 (M): N 119.600 119.600 123.347 -3.747 RESID 95 (M): HA 5.840 5.840 5.399 0.441 RESID 95 (M): C 173.800 173.800 175.004 -1.204 RESID 95 (M): CA 54.200 54.200 53.448 0.752 RESID 95 (M): CB 37.400 37.400 33.344 4.056 RESID 96 (E): N 119.100 119.100 124.641 -5.541 RESID 96 (E): HA 4.970 4.970 4.885 0.085 RESID 96 (E): CA 52.900 52.900 53.186 -0.286 RESID 96 (E): CB 33.000 33.000 31.200 1.800 RESID 97 (P): HA 4.820 4.820 4.449 0.371 RESID 97 (P): C 176.300 176.300 176.104 0.196 RESID 97 (P): CA 63.100 63.100 62.781 0.319 RESID 97 (P): CB 32.700 32.700 31.561 1.139 RESID 98 (L): N 122.900 122.900 125.264 -2.364 RESID 98 (L): HA 4.530 4.530 4.453 0.077 RESID 98 (L): C 176.200 176.200 177.274 -1.074 RESID 98 (L): CA 54.200 54.200 53.743 0.457 RESID 98 (L): CB 44.100 44.100 42.999 1.101 RESID 99 (E): N 124.700 124.700 118.812 5.888 RESID 99 (E): HA 3.860 3.860 4.173 -0.313 RESID 99 (E): C 176.900 176.900 177.172 -0.272 RESID 99 (E): CA 59.500 59.500 57.754 1.746 RESID 99 (E): CB 28.000 28.000 30.069 -2.069 RESID 100 (E): N 118.200 118.200 118.033 0.167 RESID 100 (E): HA 4.430 4.430 4.310 0.120 RESID 100 (E): C 176.200 176.200 176.774 -0.574 RESID 100 (E): CA 56.400 56.400 57.003 -0.603 RESID 100 (E): CB 29.900 29.900 30.520 -0.620 RESID 101 (G): N 110.100 110.100 107.044 3.056 RESID 101 (G): C 174.100 174.100 172.922 1.178 RESID 101 (G): CA 45.000 45.000 45.257 -0.257 RESID 102 (T): N 120.200 120.200 117.314 2.886 RESID 102 (T): HA 4.850 4.850 5.090 -0.240 RESID 102 (T): C 172.700 172.700 173.737 -1.037 RESID 102 (T): CA 63.700 63.700 62.815 0.885 RESID 102 (T): CB 73.600 73.600 72.374 1.226 RESID 103 (V): N 125.600 125.600 127.793 -2.193 RESID 103 (V): HA 4.910 4.910 4.452 0.458 RESID 103 (V): C 175.000 175.000 174.912 0.088 RESID 103 (V): CA 61.300 61.300 62.397 -1.097 RESID 103 (V): CB 32.700 32.700 31.852 0.848 RESID 104 (L): N 133.900 133.900 130.993 2.907 RESID 104 (L): HA 5.140 5.140 5.267 -0.127 RESID 104 (L): C 173.800 173.800 175.515 -1.715 RESID 104 (L): CA 53.300 53.300 53.800 -0.500 RESID 104 (L): CB 46.100 46.100 44.511 1.589 RESID 105 (T): N 124.400 124.400 121.938 2.462 RESID 105 (T): HA 5.210 5.210 5.039 0.171 RESID 105 (T): C 173.500 173.500 173.348 0.152 RESID 105 (T): CA 61.500 61.500 61.444 0.056 RESID 105 (T): CB 71.100 71.100 70.406 0.694 RESID 106 (E): N 126.900 126.900 128.171 -1.271 RESID 106 (E): HA 5.360 5.360 4.620 0.740 RESID 106 (E): C 173.400 173.400 175.122 -1.722 RESID 106 (E): CA 54.400 54.400 54.756 -0.356 RESID 106 (E): CB 32.000 32.000 31.950 0.050 RESID 107 (S): N 120.800 120.800 121.554 -0.754 RESID 107 (S): HA 5.470 5.470 4.896 0.574 RESID 107 (S): C 171.600 171.600 172.864 -1.264 RESID 107 (S): CA 56.000 56.000 58.042 -2.042 RESID 107 (S): CB 66.700 66.700 64.722 1.978 RESID 108 (W): N 124.600 124.600 129.750 -5.150 RESID 108 (W): HA 4.680 4.680 4.697 -0.017 RESID 108 (W): C 175.000 175.000 174.527 0.473 RESID 108 (W): CA 55.900 55.900 56.218 -0.318 RESID 108 (W): CB 33.600 33.600 30.491 3.109 RESID 109 (E): N 127.200 127.200 129.008 -1.808 RESID 109 (E): HA 4.500 4.500 4.157 0.343 RESID 109 (E): C 172.300 172.300 174.434 -2.134 RESID 109 (E): CA 54.100 54.100 54.478 -0.378 RESID 109 (E): CB 32.900 32.900 31.203 1.697 RESID 110 (F): N 129.400 129.400 127.785 1.615 RESID 110 (F): HA 4.690 4.690 4.336 0.354 RESID 110 (F): C 177.100 177.100 174.588 2.512 RESID 110 (F): CA 54.000 54.000 56.913 -2.913 RESID 110 (F): CB 38.500 38.500 39.745 -1.245 RESID 111 (T): N 117.800 117.800 120.366 -2.566 RESID 111 (T): HA 4.510 4.510 4.462 0.048 RESID 111 (T): CA 61.800 61.800 58.809 2.991 RESID 111 (T): CB 66.100 66.100 68.585 -2.485 RESID 113 (K): HA 3.990 3.990 4.043 -0.053 RESID 113 (K): C 179.200 179.200 178.817 0.383 RESID 114 (G): N 110.100 110.100 105.822 4.278 RESID 114 (G): CA 47.100 47.100 46.115 0.985 RESID 115 (Q): N 121.100 121.100 122.318 -1.218 RESID 115 (Q): HA 4.010 4.010 4.336 -0.326 RESID 115 (Q): C 178.000 178.000 178.148 -0.148 RESID 115 (Q): CA 59.900 59.900 59.215 0.685 RESID 115 (Q): CB 29.400 29.400 28.668 0.732 RESID 116 (R): HA 4.140 4.140 4.114 0.026 RESID 116 (R): C 177.900 177.900 178.747 -0.847 RESID 116 (R): CA 59.500 59.500 59.486 0.014 RESID 116 (R): CB 30.000 30.000 30.028 -0.028 RESID 117 (F): N 120.800 120.800 120.363 0.437 RESID 117 (F): HA 4.470 4.470 4.263 0.207 RESID 117 (F): C 178.100 178.100 177.202 0.898 RESID 117 (F): CA 61.200 61.200 60.907 0.293 RESID 117 (F): CB 39.000 39.000 39.032 -0.032 RESID 118 (F): N 119.600 119.600 119.356 0.244 RESID 118 (F): HA 4.230 4.230 4.027 0.203 RESID 118 (F): C 178.500 178.500 177.239 1.261 RESID 118 (F): CA 62.300 62.300 61.504 0.796 RESID 118 (F): CB 39.200 39.200 39.377 -0.177 RESID 119 (H): N 120.900 120.900 120.243 0.657 RESID 119 (H): HA 4.620 4.620 4.393 0.227 RESID 119 (H): C 178.500 178.500 176.742 1.758 RESID 119 (H): CA 59.900 59.900 59.409 0.491 RESID 119 (H): CB 29.700 29.700 30.204 -0.504 RESID 120 (D): N 120.400 120.400 118.421 1.979 RESID 120 (D): HA 4.330 4.330 4.455 -0.125 RESID 120 (D): C 177.500 177.500 177.936 -0.436 RESID 120 (D): CA 57.200 57.200 56.557 0.643 RESID 120 (D): CB 40.500 40.500 40.933 -0.433 RESID 121 (K): N 118.100 118.100 120.160 -2.060 RESID 121 (K): HA 3.810 3.810 3.805 0.005 RESID 121 (K): C 178.200 178.200 177.383 0.817 RESID 121 (K): CA 58.100 58.100 58.198 -0.098 RESID 121 (K): CB 33.200 33.200 32.622 0.578 RESID 122 (F): N 112.800 112.800 118.616 -5.816 RESID 122 (F): HA 4.680 4.680 4.595 0.085 RESID 122 (F): C 177.600 177.600 175.492 2.108 RESID 122 (F): CA 58.100 58.100 56.247 1.853 RESID 122 (F): CB 40.000 40.000 37.853 2.147 RESID 123 (G): N 112.200 112.200 109.997 2.203 RESID 123 (G): CA 47.300 47.300 46.323 0.977 RESID 124 (D): HA 4.580 4.580 4.453 0.127 RESID 124 (D): C 177.700 177.700 178.489 -0.789 RESID 124 (D): CA 56.800 56.800 57.297 -0.497 RESID 124 (D): CB 40.100 40.100 40.639 -0.539 RESID 125 (K): N 118.400 118.400 119.078 -0.678 RESID 125 (K): HA 4.670 4.670 4.312 0.358 RESID 125 (K): C 177.100 177.100 178.596 -1.496 RESID 125 (K): CA 56.000 56.000 57.682 -1.682 RESID 125 (K): CB 32.300 32.300 32.236 0.064 RESID 126 (S): N 116.600 116.600 115.539 1.061 RESID 126 (S): HA 3.830 3.830 4.241 -0.411 RESID 126 (S): C 175.700 175.700 176.050 -0.350 RESID 126 (S): CA 62.700 62.700 60.942 1.758 RESID 126 (S): CB 63.000 63.000 62.131 0.869 RESID 127 (I): N 122.300 122.300 120.628 1.672 RESID 127 (I): HA 3.810 3.810 3.720 0.090 RESID 127 (I): C 178.500 178.500 177.958 0.542 RESID 127 (I): CA 65.000 65.000 64.811 0.189 RESID 127 (I): CB 36.800 36.800 37.773 -0.973 RESID 128 (E): N 120.500 120.500 119.665 0.835 RESID 128 (E): HA 4.100 4.100 4.039 0.061 RESID 128 (E): C 179.400 179.400 179.101 0.299 RESID 128 (E): CA 59.300 59.300 59.274 0.026 RESID 128 (E): CB 29.700 29.700 29.478 0.222 RESID 129 (E): N 118.800 118.800 119.477 -0.677 RESID 129 (E): HA 3.910 3.910 4.072 -0.162 RESID 129 (E): C 179.900 179.900 178.949 0.951 RESID 129 (E): CA 59.000 59.000 58.991 0.009 RESID 129 (E): CB 29.200 29.200 29.540 -0.339 RESID 130 (I): N 122.700 122.700 120.200 2.500 RESID 130 (I): HA 3.480 3.480 3.711 -0.231 RESID 130 (I): C 177.600 177.600 177.103 0.497 RESID 130 (I): CA 66.400 66.400 64.425 1.975 RESID 130 (I): CB 38.300 38.300 38.197 0.103 RESID 131 (E): N 120.100 120.100 120.241 -0.141 RESID 131 (E): HA 4.390 4.390 3.909 0.481 RESID 131 (E): C 178.800 178.800 178.705 0.095 RESID 131 (E): CA 58.600 58.600 59.874 -1.274 RESID 131 (E): CB 28.900 28.900 29.287 -0.387 RESID 132 (K): N 118.300 118.300 119.572 -1.272 RESID 132 (K): HA 3.960 3.960 3.941 0.019 RESID 132 (K): C 180.400 180.400 179.281 1.119 RESID 132 (K): CA 60.300 60.300 59.543 0.757 RESID 132 (K): CB 32.700 32.700 32.295 0.405 RESID 133 (R): N 118.400 118.400 117.647 0.753 RESID 133 (R): HA 4.060 4.060 3.896 0.164 RESID 133 (R): C 178.600 178.600 178.497 0.103 RESID 133 (R): CA 58.000 58.000 58.028 -0.028 RESID 133 (R): CB 29.400 29.400 29.742 -0.342 RESID 134 (R): N 122.500 122.500 119.881 2.619 RESID 134 (R): HA 3.610 3.610 4.090 -0.480 RESID 134 (R): C 177.600 177.600 178.179 -0.579 RESID 134 (R): CA 59.400 59.400 59.093 0.307 RESID 134 (R): CB 31.000 31.000 30.369 0.631 RESID 135 (L): N 118.200 118.200 119.727 -1.527 RESID 135 (L): HA 3.810 3.810 3.875 -0.065 RESID 135 (L): C 179.700 179.700 178.642 1.058 RESID 135 (L): CA 57.700 57.700 57.715 -0.015 RESID 135 (L): CB 41.400 41.400 41.627 -0.227 RESID 136 (A): N 120.400 120.400 119.740 0.660 RESID 136 (A): HA 4.030 4.030 3.867 0.163 RESID 136 (A): C 180.500 180.500 178.595 1.905 RESID 136 (A): CA 54.700 54.700 54.798 -0.098 RESID 136 (A): CB 18.100 18.100 17.843 0.258 RESID 137 (A): N 123.200 123.200 121.199 2.001 RESID 137 (A): HA 3.900 3.900 4.010 -0.110 RESID 137 (A): C 178.700 178.700 179.437 -0.737 RESID 137 (A): CA 55.300 55.300 54.180 1.120 RESID 137 (A): CB 15.800 15.800 17.967 -2.167 RESID 138 (I): N 115.400 115.400 117.518 -2.118 RESID 138 (I): HA 2.830 2.830 2.274 0.556 RESID 138 (I): C 177.800 177.800 177.434 0.366 RESID 138 (I): CA 64.200 64.200 64.083 0.117 RESID 138 (I): CB 37.400 37.400 37.717 -0.316 RESID 139 (T): N 109.500 109.500 113.652 -4.152 RESID 139 (T): HA 4.150 4.150 4.270 -0.120 RESID 139 (T): C 177.300 177.300 176.466 0.834 RESID 139 (T): CA 64.000 64.000 64.565 -0.565 RESID 139 (T): CB 69.600 69.600 69.296 0.304 RESID 140 (G): N 110.800 110.800 109.966 0.834 RESID 140 (G): C 176.700 176.700 175.711 0.989 RESID 140 (G): CA 46.800 46.800 46.711 0.089 RESID 141 (I): N 122.700 122.700 122.319 0.381 RESID 141 (I): HA 4.160 4.160 3.969 0.191 RESID 141 (I): CA 68.300 68.300 67.258 1.042 RESID 141 (I): CB 36.300 36.300 36.115 0.185 RESID 142 (P): HA 4.350 4.350 4.355 -0.005 RESID 142 (P): C 179.300 179.300 179.041 0.259 RESID 142 (P): CA 66.700 66.700 65.680 1.020 RESID 142 (P): CB 31.200 31.200 30.906 0.294 RESID 143 (E): N 113.900 113.900 120.279 -6.379 RESID 143 (E): HA 4.170 4.170 4.081 0.089 RESID 143 (E): C 179.600 179.600 178.756 0.844 RESID 143 (E): CA 59.300 59.300 59.697 -0.397 RESID 143 (E): CB 30.000 30.000 29.192 0.808 RESID 144 (T): N 119.900 119.900 117.262 2.638 RESID 144 (T): HA 4.290 4.290 4.087 0.203 RESID 144 (T): C 175.800 175.800 177.120 -1.320 RESID 144 (T): CA 67.000 67.000 66.381 0.619 RESID 144 (T): CB 69.500 69.500 68.754 0.746 RESID 145 (L): N 120.300 120.300 121.811 -1.511 RESID 145 (L): HA 3.910 3.910 4.150 -0.240 RESID 145 (L): C 178.700 178.700 178.696 0.004 RESID 145 (L): CA 58.600 58.600 57.873 0.727 RESID 145 (L): CB 40.500 40.500 40.932 -0.432 RESID 146 (V): N 117.600 117.600 119.137 -1.537 RESID 146 (V): HA 3.680 3.680 3.762 -0.082 RESID 146 (V): C 177.700 177.700 177.978 -0.278 RESID 146 (V): CA 66.100 66.100 66.346 -0.246 RESID 146 (V): CB 32.000 32.000 31.110 0.890 RESID 147 (A): N 123.600 123.600 123.159 0.441 RESID 147 (A): HA 4.230 4.230 4.080 0.150 RESID 147 (A): C 180.400 180.400 179.737 0.663 RESID 147 (A): CA 55.600 55.600 55.379 0.221 RESID 147 (A): CB 18.800 18.800 18.071 0.729 RESID 148 (I): N 119.600 119.600 119.388 0.212 RESID 148 (I): HA 3.310 3.310 3.607 -0.297 RESID 148 (I): C 177.100 177.100 177.892 -0.792 RESID 148 (I): CA 66.300 66.300 65.295 1.005 RESID 148 (I): CB 38.200 38.200 37.728 0.472 RESID 149 (Q): N 119.200 119.200 119.158 0.042 RESID 149 (Q): HA 3.670 3.670 3.890 -0.220 RESID 149 (Q): C 178.000 178.000 178.196 -0.196 RESID 149 (Q): CA 60.100 60.100 59.446 0.654 RESID 149 (Q): CB 29.600 29.600 28.592 1.008 RESID 150 (R): N 120.500 120.500 119.574 0.926 RESID 150 (R): HA 4.050 4.050 4.125 -0.075 RESID 150 (R): C 179.000 179.000 178.627 0.373 RESID 150 (R): CA 59.300 59.300 58.720 0.580 RESID 150 (R): CB 30.000 30.000 29.869 0.131 RESID 151 (I): N 119.100 119.100 120.261 -1.161 RESID 151 (I): HA 3.650 3.650 3.758 -0.108 RESID 151 (I): C 178.500 178.500 177.819 0.681 RESID 151 (I): CA 65.300 65.300 64.417 0.883 RESID 151 (I): CB 39.000 39.000 37.889 1.111 RESID 152 (L): N 117.100 117.100 120.089 -2.989 RESID 152 (L): HA 4.080 4.080 3.914 0.166 RESID 152 (L): C 178.700 178.700 179.229 -0.529 RESID 152 (L): CA 57.000 57.000 57.986 -0.986 RESID 152 (L): CB 42.900 42.900 41.643 1.257 RESID 153 (E): N 117.800 117.800 118.769 -0.969 RESID 153 (E): HA 4.170 4.170 3.991 0.179 RESID 153 (E): C 178.300 178.300 179.221 -0.921 RESID 153 (E): CA 58.700 58.700 59.421 -0.721 RESID 153 (E): CB 29.300 29.300 29.626 -0.326 RESID 154 (V): N 119.500 119.500 119.359 0.141 RESID 154 (V): HA 4.000 4.000 3.748 0.252 RESID 154 (V): C 177.500 177.500 178.102 -0.602 RESID 154 (V): CA 64.700 64.700 66.392 -1.692 RESID 154 (V): CB 32.200 32.200 31.204 0.996 RESID 155 (E): N 121.300 121.300 120.330 0.970 RESID 155 (E): HA 4.180 4.180 4.150 0.030 RESID 155 (E): C 177.600 177.600 179.444 -1.844 RESID 155 (E): CA 58.000 58.000 59.108 -1.109 RESID 155 (E): CB 29.700 29.700 29.535 0.165 RESID 156 (L): N 120.800 120.800 119.209 1.591 RESID 156 (L): HA 4.230 4.230 4.050 0.180 RESID 156 (L): C 178.000 178.000 178.613 -0.613 RESID 156 (L): CA 56.200 56.200 57.701 -1.501 RESID 156 (L): CB 42.300 42.300 42.148 0.152 RESID 157 (E): N 119.700 119.700 114.518 5.182 RESID 157 (E): HA 4.130 4.130 4.074 0.056 RESID 157 (E): C 177.000 177.000 177.635 -0.635 RESID 157 (E): CA 57.400 57.400 58.106 -0.706 RESID 157 (E): CB 29.800 29.800 29.987 -0.187 RESID 158 (H): N 117.700 117.700 117.739 -0.039 RESID 158 (H): HA 4.630 4.630 4.327 0.303 RESID 158 (H): C 173.900 173.900 175.533 -1.633 RESID 158 (H): CA 56.000 56.000 57.786 -1.786 RESID 158 (H): CB 30.000 30.000 30.480 -0.480 RESID 159 (H): N 125.200 125.200 119.027 6.173 RESID 159 (H): HA 4.440 4.440 4.552 -0.112 RESID 159 (H): CA 57.300 57.300 56.108 1.192 RESID 159 (H): CB 28.800 28.800 30.704 -1.904 N HA C CA CB H RESID 3 (K): ----- 0.302 -0.138 -0.143 2.653 ----- RESID 4 (S): 0.166 0.141 0.027 -1.285 1.610 ----- RESID 5 (L): 2.803 0.086 1.025 -0.860 -1.463 ----- RESID 6 (T): -5.729 0.653 1.945 -1.159 2.431 ----- RESID 7 (F): -4.311 -0.217 -0.670 2.329 0.060 ----- RESID 8 (E): -1.599 0.559 -1.573 0.208 -0.111 ----- RESID 9 (D): -2.919 0.042 -0.347 -0.627 0.772 ----- RESID 10 (S): -5.433 0.306 -0.663 0.566 1.926 ----- RESID 11 (I): -1.595 0.108 -2.373 0.786 1.165 ----- RESID 12 (N): -0.882 0.437 0.103 -0.920 -0.364 ----- RESID 13 (I): -0.401 -0.057 -0.346 0.468 0.929 ----- RESID 14 (A): 8.398 0.104 -1.825 -1.478 -2.865 ----- RESID 15 (A): -0.109 0.107 ----- 0.964 2.041 ----- RESID 16 (P): ----- 0.252 1.396 -0.763 0.471 ----- RESID 17 (I): 3.461 0.242 -1.024 1.049 0.431 ----- RESID 18 (N): -0.961 0.307 0.840 -0.891 -0.244 ----- RESID 19 (Q): 0.609 0.064 0.150 -0.339 -0.505 ----- RESID 20 (V): -0.124 -0.217 -0.254 -0.443 -0.633 ----- RESID 21 (Y): -1.709 -0.449 0.717 1.549 0.226 ----- RESID 22 (A): -1.561 -0.152 -0.789 0.283 0.023 ----- RESID 23 (L): -0.124 0.137 -1.200 1.810 0.120 ----- RESID 24 (V): 10.996 -0.497 -0.820 0.327 -1.852 ----- RESID 25 (S): -5.948 -1.647 ----- 1.050 0.146 ----- RESID 26 (D): ----- 0.314 0.088 -3.544 -3.865 ----- RESID 27 (I): 7.616 -1.351 3.257 0.379 -2.230 ----- RESID 28 (T): -7.023 -0.069 2.197 0.640 1.119 ----- RESID 29 (R): -3.228 -0.615 ----- 1.891 -2.224 ----- RESID 30 (T): ----- 1.582 -1.335 2.138 -0.156 ----- RESID 31 (G): -1.619 ----- 0.852 1.433 ----- ----- RESID 32 (E): -0.467 -0.237 0.254 0.074 0.194 ----- RESID 33 (W): -4.142 0.173 -0.439 0.576 1.381 ----- RESID 34 (S): 2.244 0.309 ----- -0.251 -0.981 ----- RESID 35 (P): ----- -0.025 -0.036 0.797 0.164 ----- RESID 36 (V): 2.525 -0.079 -2.002 1.615 1.515 ----- RESID 37 (C): -0.559 0.161 -1.278 -0.799 -0.053 ----- RESID 38 (E): -0.253 -0.282 0.280 0.233 1.305 ----- RESID 39 (K): -1.263 -0.045 -0.594 -0.292 1.871 ----- RESID 40 (C): 0.875 0.812 0.278 -0.694 1.221 ----- RESID 41 (W): -2.866 -0.009 0.640 -0.143 -0.028 ----- RESID 42 (W): -3.769 -0.035 1.504 1.562 -0.017 ----- RESID 43 (D): 0.886 0.266 -0.597 -0.480 -0.432 ----- RESID 44 (E): 1.481 0.108 -1.016 -0.643 1.722 ----- RESID 45 (D): -0.844 0.079 -1.586 -0.293 -0.853 ----- RESID 46 (E): 1.014 0.031 -1.703 0.173 -0.617 ----- RESID 47 (G): -2.607 ----- ----- -1.252 ----- ----- RESID 48 (P): ----- -0.113 -2.543 0.581 -2.257 ----- RESID 49 (V): 3.570 -0.080 -0.433 0.817 0.863 ----- RESID 50 (V): -1.112 -0.775 0.330 2.325 0.880 ----- RESID 51 (G): -1.060 ----- 0.118 -0.152 ----- ----- RESID 52 (A): -2.093 0.044 1.479 -0.267 3.132 ----- RESID 53 (H): -0.451 0.038 0.669 1.586 0.006 ----- RESID 54 (F): -6.387 0.386 -1.482 -1.393 -2.667 ----- RESID 55 (T): 2.011 -0.074 -2.297 -0.092 -0.014 ----- RESID 56 (G): 0.938 ----- -1.238 -0.487 ----- ----- RESID 57 (R): 4.009 0.045 -1.536 0.431 0.005 ----- RESID 58 (N): 2.254 -0.231 -0.982 -1.230 -1.304 ----- RESID 59 (V): -1.820 -0.287 0.835 2.286 0.821 ----- RESID 60 (T): 0.018 -0.002 ----- 0.396 0.259 ----- RESID 61 (P): ----- -0.034 0.751 0.295 0.008 ----- RESID 62 (E): -3.009 -0.085 0.191 1.783 0.650 ----- RESID 63 (R): -3.326 0.023 -0.472 0.984 1.023 ----- RESID 64 (T): -2.358 0.820 0.650 -0.284 1.701 ----- RESID 65 (W): -0.415 0.144 -0.539 0.569 -0.540 ----- RESID 66 (E): -6.929 1.315 2.195 -1.340 2.591 ----- RESID 67 (T): -4.108 -0.105 -0.840 -0.899 1.131 ----- RESID 68 (R): -1.374 -0.074 0.046 0.195 0.529 ----- RESID 69 (S): 0.048 0.289 -1.058 -0.515 2.151 ----- RESID 70 (E): -6.385 -0.056 -0.214 -0.790 2.041 ----- RESID 71 (V): -2.197 -0.178 0.972 1.013 1.178 ----- RESID 72 (I): -2.915 0.358 -0.678 -1.051 0.864 ----- RESID 73 (V): 1.316 -0.209 -1.577 1.103 -1.492 ----- RESID 74 (A): 1.119 0.257 -0.726 1.463 -3.316 ----- RESID 75 (E): 3.033 0.282 ----- -0.217 -0.205 ----- RESID 76 (P): ----- -1.726 ----- 0.185 0.751 ----- RESID 77 (N): ----- -0.745 -1.280 0.791 -0.462 ----- RESID 78 (R): -0.525 0.060 1.498 1.229 1.107 ----- RESID 79 (C): -0.466 0.546 -0.495 -0.357 -1.196 ----- RESID 80 (F): 5.420 0.107 -2.568 1.206 2.443 ----- RESID 81 (G): 1.607 ----- -0.954 2.360 ----- ----- RESID 82 (W): -1.620 0.092 -2.598 3.326 2.357 ----- RESID 83 (S): -4.045 0.544 -0.433 -1.279 2.226 ----- RESID 84 (V): -4.446 0.268 -0.493 -2.224 3.962 ----- RESID 85 (T): -0.577 -0.367 -0.424 -3.151 -1.934 ----- RESID 86 (D): -5.099 -0.415 1.246 -0.184 -1.605 ----- RESID 87 (G): -10.812 ----- 1.705 -0.531 ----- ----- RESID 88 (N): 3.435 -0.341 0.459 1.621 -2.369 ----- RESID 89 (V): -2.160 0.863 0.533 -1.350 2.046 ----- RESID 90 (K): 0.550 0.296 -0.622 -0.286 1.258 ----- RESID 91 (W): -1.665 0.282 -0.642 -0.685 0.690 ----- RESID 92 (I): -6.086 0.153 1.596 2.104 4.582 ----- RESID 93 (Y): -0.310 0.347 -0.991 0.368 -1.317 ----- RESID 94 (S): 0.669 0.082 -0.632 -0.302 -0.356 ----- RESID 95 (M): -3.747 0.441 -1.204 0.752 4.056 ----- RESID 96 (E): -5.541 0.085 ----- -0.286 1.800 ----- RESID 97 (P): ----- 0.371 0.196 0.319 1.139 ----- RESID 98 (L): -2.364 0.077 -1.074 0.457 1.101 ----- RESID 99 (E): 5.888 -0.313 -0.272 1.746 -2.069 ----- RESID 100 (E): 0.167 0.120 -0.574 -0.603 -0.620 ----- RESID 101 (G): 3.056 ----- 1.178 -0.257 ----- ----- RESID 102 (T): 2.886 -0.240 -1.037 0.885 1.226 ----- RESID 103 (V): -2.193 0.458 0.088 -1.097 0.848 ----- RESID 104 (L): 2.907 -0.127 -1.715 -0.500 1.589 ----- RESID 105 (T): 2.462 0.171 0.152 0.056 0.694 ----- RESID 106 (E): -1.271 0.740 -1.722 -0.356 0.050 ----- RESID 107 (S): -0.754 0.574 -1.264 -2.042 1.978 ----- RESID 108 (W): -5.150 -0.017 0.473 -0.318 3.109 ----- RESID 109 (E): -1.808 0.343 -2.134 -0.378 1.697 ----- RESID 110 (F): 1.615 0.354 2.512 -2.913 -1.245 ----- RESID 111 (T): -2.566 0.048 ----- 2.991 -2.485 ----- RESID 113 (K): ----- -0.053 0.383 ----- ----- ----- RESID 114 (G): 4.278 ----- ----- 0.985 ----- ----- RESID 115 (Q): -1.218 -0.326 -0.148 0.685 0.732 ----- RESID 116 (R): ----- 0.026 -0.847 0.014 -0.028 ----- RESID 117 (F): 0.437 0.207 0.898 0.293 -0.032 ----- RESID 118 (F): 0.244 0.203 1.261 0.796 -0.177 ----- RESID 119 (H): 0.657 0.227 1.758 0.491 -0.504 ----- RESID 120 (D): 1.979 -0.125 -0.436 0.643 -0.433 ----- RESID 121 (K): -2.060 0.005 0.817 -0.098 0.578 ----- RESID 122 (F): -5.816 0.085 2.108 1.853 2.147 ----- RESID 123 (G): 2.203 ----- ----- 0.977 ----- ----- RESID 124 (D): ----- 0.127 -0.789 -0.497 -0.539 ----- RESID 125 (K): -0.678 0.358 -1.496 -1.682 0.064 ----- RESID 126 (S): 1.061 -0.411 -0.350 1.758 0.869 ----- RESID 127 (I): 1.672 0.090 0.542 0.189 -0.973 ----- RESID 128 (E): 0.835 0.061 0.299 0.026 0.222 ----- RESID 129 (E): -0.677 -0.162 0.951 0.009 -0.339 ----- RESID 130 (I): 2.500 -0.231 0.497 1.975 0.103 ----- RESID 131 (E): -0.141 0.481 0.095 -1.274 -0.387 ----- RESID 132 (K): -1.272 0.019 1.119 0.757 0.405 ----- RESID 133 (R): 0.753 0.164 0.103 -0.028 -0.342 ----- RESID 134 (R): 2.619 -0.480 -0.579 0.307 0.631 ----- RESID 135 (L): -1.527 -0.065 1.058 -0.015 -0.227 ----- RESID 136 (A): 0.660 0.163 1.905 -0.098 0.258 ----- RESID 137 (A): 2.001 -0.110 -0.737 1.120 -2.167 ----- RESID 138 (I): -2.118 0.556 0.366 0.117 -0.316 ----- RESID 139 (T): -4.152 -0.120 0.834 -0.565 0.304 ----- RESID 140 (G): 0.834 ----- 0.989 0.089 ----- ----- RESID 141 (I): 0.381 0.191 ----- 1.042 0.185 ----- RESID 142 (P): ----- -0.005 0.259 1.020 0.294 ----- RESID 143 (E): -6.379 0.089 0.844 -0.397 0.808 ----- RESID 144 (T): 2.638 0.203 -1.320 0.619 0.746 ----- RESID 145 (L): -1.511 -0.240 0.004 0.727 -0.432 ----- RESID 146 (V): -1.537 -0.082 -0.278 -0.246 0.890 ----- RESID 147 (A): 0.441 0.150 0.663 0.221 0.729 ----- RESID 148 (I): 0.212 -0.297 -0.792 1.005 0.472 ----- RESID 149 (Q): 0.042 -0.220 -0.196 0.654 1.008 ----- RESID 150 (R): 0.926 -0.075 0.373 0.580 0.131 ----- RESID 151 (I): -1.161 -0.108 0.681 0.883 1.111 ----- RESID 152 (L): -2.989 0.166 -0.529 -0.986 1.257 ----- RESID 153 (E): -0.969 0.179 -0.921 -0.721 -0.326 ----- RESID 154 (V): 0.141 0.252 -0.602 -1.692 0.996 ----- RESID 155 (E): 0.970 0.030 -1.844 -1.109 0.165 ----- RESID 156 (L): 1.591 0.180 -0.613 -1.501 0.152 ----- RESID 157 (E): 5.182 0.056 -0.635 -0.706 -0.187 ----- RESID 158 (H): -0.039 0.303 -1.633 -1.786 -0.480 ----- RESID 159 (H): 6.173 -0.112 ----- 1.192 -1.904 ----- DATA CS_STAT_INFO N RMS: 3.216 ppm Count: 142 Average Difference: 0.507 +/- 3.187 ppm DATA CS_STAT_INFO HA RMS: 0.420 ppm Count: 157 Average Difference: -0.057 +/- 0.418 ppm DATA CS_STAT_INFO C RMS: 1.137 ppm Count: 142 Average Difference: 0.161 +/- 1.130 ppm DATA CS_STAT_INFO CA RMS: 1.146 ppm Count: 156 Average Difference: -0.138 +/- 1.142 ppm DATA CS_STAT_INFO CB RMS: 1.447 ppm Count: 146 Average Difference: -0.307 +/- 1.419 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.400 4.400 4.291 0.109 RESID 2 (P): CA 62.400 62.400 63.718 -1.318 RESID 2 (P): CB 32.800 32.800 31.876 0.924 RESID 3 (K): HA 4.480 4.480 3.961 0.519 RESID 3 (K): C 176.600 176.600 175.511 1.089 RESID 3 (K): CA 55.900 55.900 56.846 -0.946 RESID 3 (K): CB 34.200 34.200 32.462 1.738 RESID 4 (S): N 117.800 117.800 117.387 0.413 RESID 4 (S): HA 4.220 4.220 4.587 -0.367 RESID 4 (S): C 174.100 174.100 174.350 -0.250 RESID 4 (S): CA 59.700 59.700 58.782 0.918 RESID 4 (S): CB 63.700 63.700 64.505 -0.805 RESID 5 (L): N 124.700 124.700 124.903 -0.203 RESID 5 (L): HA 4.800 4.800 4.488 0.312 RESID 5 (L): C 175.500 175.500 174.914 0.586 RESID 5 (L): CA 54.000 54.000 55.168 -1.168 RESID 5 (L): CB 43.200 43.200 40.239 2.961 RESID 6 (T): N 111.200 111.200 118.212 -7.012 RESID 6 (T): HA 5.620 5.620 5.523 0.097 RESID 6 (T): C 174.500 174.500 173.607 0.893 RESID 6 (T): CA 59.700 59.700 61.124 -1.425 RESID 6 (T): CB 73.000 73.000 71.927 1.073 RESID 7 (F): N 120.700 120.700 127.046 -6.346 RESID 7 (F): HA 4.750 4.750 4.941 -0.191 RESID 7 (F): C 172.100 172.100 173.157 -1.057 RESID 7 (F): CA 59.300 59.300 56.993 2.307 RESID 7 (F): CB 43.500 43.500 43.450 0.050 RESID 8 (E): N 122.100 122.100 121.240 0.860 RESID 8 (E): HA 5.380 5.380 5.064 0.316 RESID 8 (E): C 172.500 172.500 174.097 -1.597 RESID 8 (E): CA 54.500 54.500 54.415 0.085 RESID 8 (E): CB 33.500 33.500 33.494 0.006 RESID 9 (D): N 117.400 117.400 121.217 -3.817 RESID 9 (D): HA 4.820 4.820 4.840 -0.020 RESID 9 (D): C 173.500 173.500 173.891 -0.391 RESID 9 (D): CA 53.100 53.100 52.673 0.427 RESID 9 (D): CB 45.100 45.100 44.035 1.065 RESID 10 (S): N 113.600 113.600 116.674 -3.074 RESID 10 (S): HA 5.990 5.990 5.669 0.321 RESID 10 (S): C 172.600 172.600 173.211 -0.611 RESID 10 (S): CA 57.300 57.300 56.323 0.977 RESID 10 (S): CB 68.100 68.100 66.411 1.689 RESID 11 (I): N 122.700 122.700 120.760 1.940 RESID 11 (I): HA 4.520 4.520 4.367 0.153 RESID 11 (I): C 171.300 171.300 173.551 -2.251 RESID 11 (I): CA 61.000 61.000 61.142 -0.143 RESID 11 (I): CB 43.400 43.400 41.936 1.464 RESID 12 (N): N 124.600 124.600 126.492 -1.892 RESID 12 (N): HA 5.280 5.280 4.985 0.295 RESID 12 (N): C 174.700 174.700 175.190 -0.490 RESID 12 (N): CA 52.300 52.300 52.654 -0.354 RESID 12 (N): CB 38.600 38.600 37.817 0.783 RESID 13 (I): N 122.900 122.900 124.652 -1.752 RESID 13 (I): HA 4.450 4.450 3.998 0.452 RESID 13 (I): C 175.300 175.300 176.408 -1.108 RESID 13 (I): CA 60.300 60.300 61.953 -1.653 RESID 13 (I): CB 41.600 41.600 38.477 3.123 RESID 14 (A): N 136.600 136.600 128.187 8.413 RESID 14 (A): HA 4.700 4.700 4.353 0.347 RESID 14 (A): C 175.100 175.100 176.415 -1.315 RESID 14 (A): CA 51.000 51.000 52.603 -1.603 RESID 14 (A): CB 16.300 16.300 19.172 -2.872 RESID 15 (A): N 122.100 122.100 121.156 0.944 RESID 15 (A): HA 4.760 4.760 4.752 0.008 RESID 15 (A): CA 50.000 50.000 48.982 1.018 RESID 15 (A): CB 21.100 21.100 19.625 1.475 RESID 16 (P): HA 4.610 4.610 4.451 0.159 RESID 16 (P): C 179.200 179.200 177.708 1.492 RESID 16 (P): CA 62.100 62.100 62.629 -0.529 RESID 16 (P): CB 33.100 33.100 32.504 0.596 RESID 17 (I): N 124.400 124.400 122.021 2.379 RESID 17 (I): HA 3.990 3.990 3.739 0.251 RESID 17 (I): C 175.800 175.800 176.891 -1.091 RESID 17 (I): CA 65.700 65.700 63.563 2.137 RESID 17 (I): CB 38.700 38.700 38.023 0.677 RESID 18 (N): N 117.200 117.200 116.775 0.425 RESID 18 (N): HA 4.690 4.690 4.306 0.384 RESID 18 (N): C 178.700 178.700 177.283 1.417 RESID 18 (N): CA 55.800 55.800 56.376 -0.576 RESID 18 (N): CB 37.100 37.100 38.263 -1.163 RESID 19 (Q): N 120.300 120.300 118.893 1.407 RESID 19 (Q): HA 4.120 4.120 4.095 0.025 RESID 19 (Q): C 178.500 178.500 178.552 -0.052 RESID 19 (Q): CA 58.300 58.300 58.455 -0.155 RESID 19 (Q): CB 28.300 28.300 29.040 -0.740 RESID 20 (V): N 120.300 120.300 120.957 -0.657 RESID 20 (V): HA 3.450 3.450 3.694 -0.244 RESID 20 (V): C 177.500 177.500 177.834 -0.334 RESID 20 (V): CA 66.200 66.200 66.742 -0.542 RESID 20 (V): CB 30.900 30.900 31.587 -0.687 RESID 21 (Y): N 118.800 118.800 121.023 -2.223 RESID 21 (Y): HA 3.580 3.580 4.038 -0.458 RESID 21 (Y): C 177.800 177.800 177.387 0.413 RESID 21 (Y): CA 62.900 62.900 62.059 0.842 RESID 21 (Y): CB 38.400 38.400 38.127 0.273 RESID 22 (A): N 120.400 120.400 119.608 0.792 RESID 22 (A): HA 3.760 3.760 4.023 -0.263 RESID 22 (A): C 178.000 178.000 179.535 -1.535 RESID 22 (A): CA 54.700 54.700 54.513 0.187 RESID 22 (A): CB 18.500 18.500 18.338 0.162 RESID 23 (L): N 116.400 116.400 117.057 -0.657 RESID 23 (L): HA 4.230 4.230 4.223 0.007 RESID 23 (L): C 177.200 177.200 178.235 -1.035 RESID 23 (L): CA 58.000 58.000 56.073 1.927 RESID 23 (L): CB 42.400 42.400 41.065 1.335 RESID 24 (V): N 128.600 128.600 117.105 11.495 RESID 24 (V): HA 3.360 3.360 3.973 -0.613 RESID 24 (V): C 175.200 175.200 176.458 -1.258 RESID 24 (V): CA 64.300 64.300 63.858 0.442 RESID 24 (V): CB 30.800 30.800 31.915 -1.115 RESID 25 (S): N 108.500 108.500 116.933 -8.433 RESID 25 (S): HA 2.520 2.520 4.051 -1.531 RESID 25 (S): CA 58.200 58.200 58.929 -0.729 RESID 25 (S): CB 63.600 63.600 61.844 1.756 RESID 26 (D): HA 4.910 4.910 4.376 0.534 RESID 26 (D): C 175.500 175.500 175.873 -0.373 RESID 26 (D): CA 51.200 51.200 54.370 -3.171 RESID 26 (D): CB 38.100 38.100 40.885 -2.785 RESID 27 (I): N 123.500 123.500 122.575 0.925 RESID 27 (I): HA 3.390 3.390 3.432 -0.042 RESID 27 (I): C 178.900 178.900 175.523 3.377 RESID 27 (I): CA 61.700 61.700 61.746 -0.046 RESID 27 (I): CB 36.600 36.600 35.793 0.807 RESID 28 (T): N 112.500 112.500 117.144 -4.644 RESID 28 (T): HA 4.350 4.350 3.769 0.581 RESID 28 (T): C 176.500 176.500 174.256 2.244 RESID 28 (T): CA 64.000 64.000 63.375 0.625 RESID 28 (T): CB 68.600 68.600 68.402 0.198 RESID 29 (R): N 121.100 121.100 119.531 1.569 RESID 29 (R): HA 4.280 4.280 3.920 0.360 RESID 29 (R): CA 56.200 56.200 57.787 -1.587 RESID 29 (R): CB 30.600 30.600 29.834 0.766 RESID 30 (T): HA 5.870 5.870 4.345 1.525 RESID 30 (T): C 174.000 174.000 174.172 -0.172 RESID 30 (T): CA 66.000 66.000 62.472 3.528 RESID 30 (T): CB 69.400 69.400 67.787 1.613 RESID 31 (G): N 106.200 106.200 113.071 -6.871 RESID 31 (G): C 175.200 175.200 174.569 0.631 RESID 31 (G): CA 46.200 46.200 44.317 1.883 RESID 32 (E): N 118.400 118.400 120.807 -2.407 RESID 32 (E): HA 3.970 3.970 4.172 -0.202 RESID 32 (E): C 177.500 177.500 177.231 0.269 RESID 32 (E): CA 58.800 58.800 58.627 0.173 RESID 32 (E): CB 29.800 29.800 30.090 -0.290 RESID 33 (W): N 113.200 113.200 116.208 -3.008 RESID 33 (W): HA 4.940 4.940 4.866 0.074 RESID 33 (W): C 175.300 175.300 175.287 0.013 RESID 33 (W): CA 56.400 56.400 55.642 0.758 RESID 33 (W): CB 30.600 30.600 29.363 1.238 RESID 34 (S): N 118.600 118.600 119.937 -1.337 RESID 34 (S): HA 4.930 4.930 4.082 0.849 RESID 34 (S): CA 54.700 54.700 57.811 -3.111 RESID 34 (S): CB 63.000 63.000 62.864 0.136 RESID 35 (P): HA 4.460 4.460 4.372 0.088 RESID 35 (P): C 177.100 177.100 177.251 -0.151 RESID 35 (P): CA 64.500 64.500 64.366 0.134 RESID 35 (P): CB 32.300 32.300 31.671 0.629 RESID 36 (V): N 113.900 113.900 110.947 2.953 RESID 36 (V): HA 4.100 4.100 4.015 0.085 RESID 36 (V): C 174.200 174.200 176.116 -1.916 RESID 36 (V): CA 62.900 62.900 62.806 0.094 RESID 36 (V): CB 32.500 32.500 31.343 1.157 RESID 37 (C): N 121.000 121.000 121.721 -0.721 RESID 37 (C): HA 4.460 4.460 4.495 -0.035 RESID 37 (C): C 173.600 173.600 175.195 -1.595 RESID 37 (C): CA 58.500 58.500 58.210 0.290 RESID 37 (C): CB 27.000 27.000 26.039 0.961 RESID 38 (E): N 129.300 129.300 127.171 2.129 RESID 38 (E): HA 4.140 4.140 4.172 -0.032 RESID 38 (E): C 176.500 176.500 176.355 0.145 RESID 38 (E): CA 57.900 57.900 58.666 -0.766 RESID 38 (E): CB 31.800 31.800 30.185 1.615 RESID 39 (K): N 117.100 117.100 119.411 -2.311 RESID 39 (K): HA 4.470 4.470 4.606 -0.136 RESID 39 (K): C 173.600 173.600 174.536 -0.936 RESID 39 (K): CA 55.800 55.800 55.409 0.391 RESID 39 (K): CB 36.500 36.500 34.476 2.024 RESID 40 (C): N 125.100 125.100 121.104 3.996 RESID 40 (C): HA 5.410 5.410 4.962 0.448 RESID 40 (C): C 173.000 173.000 173.665 -0.665 RESID 40 (C): CA 57.100 57.100 57.369 -0.269 RESID 40 (C): CB 30.100 30.100 28.890 1.210 RESID 41 (W): N 124.300 124.300 126.221 -1.921 RESID 41 (W): HA 4.830 4.830 4.984 -0.154 RESID 41 (W): C 174.100 174.100 175.510 -1.410 RESID 41 (W): CA 56.300 56.300 55.930 0.370 RESID 41 (W): CB 32.400 32.400 30.311 2.089 RESID 42 (W): N 123.700 123.700 127.219 -3.519 RESID 42 (W): HA 4.830 4.830 4.939 -0.109 RESID 42 (W): C 178.200 178.200 177.069 1.131 RESID 42 (W): CA 57.000 57.000 57.549 -0.549 RESID 42 (W): CB 31.600 31.600 29.798 1.802 RESID 43 (D): N 124.400 124.400 125.205 -0.805 RESID 43 (D): HA 4.680 4.680 4.155 0.525 RESID 43 (D): C 176.300 176.300 177.799 -1.499 RESID 43 (D): CA 56.300 56.300 57.013 -0.713 RESID 43 (D): CB 40.300 40.300 40.705 -0.405 RESID 44 (E): N 119.400 119.400 118.219 1.181 RESID 44 (E): HA 4.270 4.270 4.112 0.158 RESID 44 (E): C 176.500 176.500 178.972 -2.472 RESID 44 (E): CA 57.600 57.600 59.391 -1.791 RESID 44 (E): CB 30.200 30.200 29.480 0.720 RESID 45 (D): N 118.300 118.300 118.219 0.081 RESID 45 (D): HA 4.480 4.480 4.487 -0.007 RESID 45 (D): C 175.900 175.900 177.930 -2.030 RESID 45 (D): CA 56.000 56.000 56.543 -0.543 RESID 45 (D): CB 40.200 40.200 41.247 -1.047 RESID 46 (E): N 118.200 118.200 118.209 -0.009 RESID 46 (E): HA 4.460 4.460 4.422 0.038 RESID 46 (E): C 175.200 175.200 177.200 -2.000 RESID 46 (E): CA 56.600 56.600 56.950 -0.350 RESID 46 (E): CB 30.800 30.800 31.126 -0.326 RESID 47 (G): N 106.400 106.400 107.869 -1.469 RESID 47 (G): CA 43.600 43.600 44.775 -1.175 RESID 48 (P): HA 4.590 4.590 4.755 -0.165 RESID 48 (P): C 173.400 173.400 176.253 -2.853 RESID 48 (P): CA 63.100 63.100 62.848 0.252 RESID 48 (P): CB 29.100 29.100 30.950 -1.850 RESID 49 (V): N 121.900 121.900 117.628 4.272 RESID 49 (V): HA 4.610 4.610 4.612 -0.002 RESID 49 (V): C 175.100 175.100 174.887 0.213 RESID 49 (V): CA 59.300 59.300 58.681 0.619 RESID 49 (V): CB 35.500 35.500 34.509 0.991 RESID 50 (V): N 121.700 121.700 121.105 0.595 RESID 50 (V): HA 3.300 3.300 3.833 -0.533 RESID 50 (V): C 177.400 177.400 176.967 0.433 RESID 50 (V): CA 66.200 66.200 62.658 3.542 RESID 50 (V): CB 31.300 31.300 32.375 -1.075 RESID 51 (G): N 115.800 115.800 115.973 -0.173 RESID 51 (G): C 174.200 174.200 173.318 0.882 RESID 51 (G): CA 44.600 44.600 45.056 -0.456 RESID 52 (A): N 123.000 123.000 121.436 1.564 RESID 52 (A): HA 4.550 4.550 4.314 0.236 RESID 52 (A): C 177.300 177.300 175.512 1.788 RESID 52 (A): CA 52.800 52.800 51.472 1.328 RESID 52 (A): CB 23.100 23.100 20.831 2.269 RESID 53 (H): N 115.900 115.900 116.108 -0.208 RESID 53 (H): HA 6.020 6.020 5.127 0.893 RESID 53 (H): C 174.200 174.200 173.629 0.571 RESID 53 (H): CA 55.200 55.200 55.613 -0.413 RESID 53 (H): CB 32.100 32.100 32.115 -0.015 RESID 54 (F): N 115.800 115.800 122.270 -6.470 RESID 54 (F): HA 5.150 5.150 4.629 0.521 RESID 54 (F): C 172.600 172.600 175.463 -2.863 RESID 54 (F): CA 55.500 55.500 57.888 -2.388 RESID 54 (F): CB 41.700 41.700 40.567 1.133 RESID 55 (T): N 118.300 118.300 115.352 2.948 RESID 55 (T): HA 4.770 4.770 5.126 -0.356 RESID 55 (T): C 171.800 171.800 173.782 -1.982 RESID 55 (T): CA 61.000 61.000 60.956 0.044 RESID 55 (T): CB 70.200 70.200 72.019 -1.819 RESID 56 (G): N 110.500 110.500 109.396 1.104 RESID 56 (G): C 171.100 171.100 171.948 -0.848 RESID 56 (G): CA 44.300 44.300 46.087 -1.787 RESID 57 (R): N 123.800 123.800 120.756 3.044 RESID 57 (R): HA 4.660 4.660 4.693 -0.033 RESID 57 (R): C 172.900 172.900 174.064 -1.164 RESID 57 (R): CA 55.300 55.300 55.876 -0.576 RESID 57 (R): CB 32.500 32.500 34.005 -1.505 RESID 58 (N): N 127.200 127.200 124.954 2.246 RESID 58 (N): HA 5.060 5.060 4.783 0.277 RESID 58 (N): C 173.100 173.100 173.465 -0.365 RESID 58 (N): CA 51.900 51.900 53.772 -1.872 RESID 58 (N): CB 38.800 38.800 39.760 -0.960 RESID 59 (V): N 121.400 121.400 127.874 -6.474 RESID 59 (V): HA 4.680 4.680 4.593 0.087 RESID 59 (V): C 175.100 175.100 173.934 1.166 RESID 59 (V): CA 62.400 62.400 60.349 2.051 RESID 59 (V): CB 35.800 35.800 34.592 1.208 RESID 60 (T): N 118.000 118.000 120.768 -2.768 RESID 60 (T): HA 5.000 5.000 5.003 -0.003 RESID 60 (T): CA 58.900 58.900 58.498 0.403 RESID 60 (T): CB 70.200 70.200 69.674 0.526 RESID 61 (P): HA 4.280 4.280 4.397 -0.117 RESID 61 (P): C 177.700 177.700 176.236 1.464 RESID 61 (P): CA 65.500 65.500 65.078 0.422 RESID 61 (P): CB 31.800 31.800 31.241 0.559 RESID 62 (E): N 111.700 111.700 115.300 -3.600 RESID 62 (E): HA 4.280 4.280 4.492 -0.212 RESID 62 (E): C 176.500 176.500 175.621 0.879 RESID 62 (E): CA 57.600 57.600 55.441 2.159 RESID 62 (E): CB 31.000 31.000 30.557 0.443 RESID 63 (R): N 118.000 118.000 121.353 -3.353 RESID 63 (R): HA 4.690 4.690 4.716 -0.026 RESID 63 (R): C 174.000 174.000 174.107 -0.107 RESID 63 (R): CA 56.700 56.700 56.642 0.058 RESID 63 (R): CB 33.700 33.700 32.904 0.796 RESID 64 (T): N 120.700 120.700 116.143 4.557 RESID 64 (T): HA 5.780 5.780 5.661 0.119 RESID 64 (T): C 174.000 174.000 173.161 0.839 RESID 64 (T): CA 61.600 61.600 60.246 1.354 RESID 64 (T): CB 71.700 71.700 72.033 -0.333 RESID 65 (W): N 128.000 128.000 122.643 5.357 RESID 65 (W): HA 5.170 5.170 4.787 0.383 RESID 65 (W): C 172.800 172.800 173.656 -0.856 RESID 65 (W): CA 57.300 57.300 57.122 0.178 RESID 65 (W): CB 32.900 32.900 32.761 0.139 RESID 66 (E): N 120.800 120.800 124.352 -3.552 RESID 66 (E): HA 5.590 5.590 4.317 1.273 RESID 66 (E): C 177.300 177.300 175.548 1.752 RESID 66 (E): CA 54.200 54.200 56.047 -1.847 RESID 66 (E): CB 32.700 32.700 29.821 2.879 RESID 67 (T): N 113.700 113.700 117.860 -4.160 RESID 67 (T): HA 4.750 4.750 4.628 0.122 RESID 67 (T): C 173.300 173.300 174.014 -0.714 RESID 67 (T): CA 59.500 59.500 61.800 -2.300 RESID 67 (T): CB 71.500 71.500 69.931 1.569 RESID 68 (R): N 125.300 125.300 125.921 -0.621 RESID 68 (R): HA 4.860 4.860 5.006 -0.146 RESID 68 (R): C 175.700 175.700 175.061 0.639 RESID 68 (R): CA 55.000 55.000 55.071 -0.071 RESID 68 (R): CB 31.700 31.700 34.168 -2.468 RESID 69 (S): N 122.000 122.000 117.169 4.831 RESID 69 (S): HA 5.570 5.570 5.714 -0.144 RESID 69 (S): C 172.200 172.200 173.060 -0.860 RESID 69 (S): CA 58.000 58.000 57.130 0.869 RESID 69 (S): CB 66.700 66.700 67.332 -0.632 RESID 70 (E): N 121.900 121.900 122.033 -0.133 RESID 70 (E): HA 5.200 5.200 4.790 0.410 RESID 70 (E): C 176.000 176.000 175.943 0.057 RESID 70 (E): CA 53.600 53.600 54.338 -0.738 RESID 70 (E): CB 34.700 34.700 32.015 2.685 RESID 71 (V): N 126.600 126.600 126.138 0.462 RESID 71 (V): HA 4.250 4.250 4.433 -0.183 RESID 71 (V): C 177.600 177.600 176.622 0.978 RESID 71 (V): CA 64.800 64.800 63.102 1.698 RESID 71 (V): CB 32.200 32.200 30.689 1.511 RESID 72 (I): N 123.200 123.200 124.975 -1.775 RESID 72 (I): HA 4.730 4.730 4.177 0.553 RESID 72 (I): C 175.200 175.200 175.581 -0.381 RESID 72 (I): CA 62.000 62.000 63.131 -1.131 RESID 72 (I): CB 39.600 39.600 38.569 1.031 RESID 73 (V): N 121.700 121.700 119.438 2.262 RESID 73 (V): HA 4.200 4.200 4.399 -0.199 RESID 73 (V): C 172.000 172.000 173.476 -1.476 RESID 73 (V): CA 62.100 62.100 61.234 0.865 RESID 73 (V): CB 34.700 34.700 35.286 -0.586 RESID 74 (A): N 131.100 131.100 130.688 0.412 RESID 74 (A): HA 5.320 5.320 4.847 0.473 RESID 74 (A): C 174.900 174.900 175.384 -0.484 RESID 74 (A): CA 52.700 52.700 50.837 1.863 RESID 74 (A): CB 18.300 18.300 20.865 -2.565 RESID 75 (E): N 126.100 126.100 123.049 3.051 RESID 75 (E): HA 4.970 4.970 4.761 0.209 RESID 75 (E): CA 52.100 52.100 52.580 -0.480 RESID 75 (E): CB 31.300 31.300 32.230 -0.930 RESID 76 (P): HA 2.620 2.620 4.801 -2.181 RESID 76 (P): CA 63.900 63.900 64.173 -0.273 RESID 76 (P): CB 31.900 31.900 31.800 0.100 RESID 77 (N): HA 3.760 3.760 4.589 -0.829 RESID 77 (N): C 172.700 172.700 174.830 -2.130 RESID 77 (N): CA 55.100 55.100 54.791 0.308 RESID 77 (N): CB 36.900 36.900 37.408 -0.508 RESID 78 (R): N 115.300 115.300 118.180 -2.880 RESID 78 (R): HA 4.900 4.900 4.751 0.149 RESID 78 (R): C 176.000 176.000 174.033 1.967 RESID 78 (R): CA 58.300 58.300 56.777 1.523 RESID 78 (R): CB 34.000 34.000 33.590 0.410 RESID 79 (C): N 117.700 117.700 117.688 0.012 RESID 79 (C): HA 5.670 5.670 5.133 0.537 RESID 79 (C): C 172.200 172.200 172.189 0.011 RESID 79 (C): CA 58.200 58.200 58.685 -0.485 RESID 79 (C): CB 29.500 29.500 29.459 0.041 RESID 80 (F): N 129.500 129.500 127.403 2.097 RESID 80 (F): HA 5.520 5.520 5.367 0.153 RESID 80 (F): C 173.400 173.400 174.978 -1.578 RESID 80 (F): CA 57.900 57.900 56.443 1.457 RESID 80 (F): CB 43.800 43.800 41.488 2.312 RESID 81 (G): N 114.500 114.500 111.448 3.052 RESID 81 (G): C 171.900 171.900 172.075 -0.175 RESID 81 (G): CA 46.600 46.600 44.263 2.337 RESID 82 (W): N 121.700 121.700 123.025 -1.325 RESID 82 (W): HA 5.790 5.790 5.809 -0.019 RESID 82 (W): C 171.500 171.500 174.026 -2.526 RESID 82 (W): CA 57.400 57.400 54.246 3.154 RESID 82 (W): CB 33.900 33.900 32.346 1.554 RESID 83 (S): N 113.600 113.600 116.768 -3.168 RESID 83 (S): HA 5.680 5.680 5.296 0.384 RESID 83 (S): C 174.500 174.500 175.049 -0.549 RESID 83 (S): CA 54.800 54.800 56.705 -1.905 RESID 83 (S): CB 66.700 66.700 64.328 2.372 RESID 84 (V): N 125.400 125.400 128.276 -2.876 RESID 84 (V): HA 4.850 4.850 4.481 0.369 RESID 84 (V): C 176.500 176.500 176.424 0.076 RESID 84 (V): CA 61.400 61.400 62.789 -1.389 RESID 84 (V): CB 34.600 34.600 30.738 3.862 RESID 85 (T): N 120.300 120.300 121.402 -1.102 RESID 85 (T): HA 3.720 3.720 4.095 -0.375 RESID 85 (T): C 173.500 173.500 173.226 0.274 RESID 85 (T): CA 62.900 62.900 63.013 -0.113 RESID 85 (T): CB 66.600 66.600 69.163 -2.563 RESID 86 (D): N 119.000 119.000 122.701 -3.701 RESID 86 (D): HA 4.220 4.220 4.370 -0.150 RESID 86 (D): C 177.100 177.100 177.721 -0.621 RESID 86 (D): CA 54.700 54.700 55.174 -0.474 RESID 86 (D): CB 39.700 39.700 40.468 -0.768 RESID 87 (G): N 103.400 103.400 114.996 -11.596 RESID 87 (G): C 175.000 175.000 173.991 1.009 RESID 87 (G): CA 45.600 45.600 45.951 -0.351 RESID 88 (N): N 122.300 122.300 117.728 4.572 RESID 88 (N): HA 4.110 4.110 4.657 -0.546 RESID 88 (N): C 174.500 174.500 174.033 0.467 RESID 88 (N): CA 55.600 55.600 54.064 1.536 RESID 88 (N): CB 38.200 38.200 40.705 -2.505 RESID 89 (V): N 115.700 115.700 118.996 -3.296 RESID 89 (V): HA 4.830 4.830 4.150 0.680 RESID 89 (V): C 174.700 174.700 174.580 0.120 RESID 89 (V): CA 59.600 59.600 61.063 -1.463 RESID 89 (V): CB 37.000 37.000 34.372 2.628 RESID 90 (K): N 123.600 123.600 123.577 0.023 RESID 90 (K): HA 5.010 5.010 4.848 0.162 RESID 90 (K): C 174.100 174.100 175.072 -0.972 RESID 90 (K): CA 54.900 54.900 55.315 -0.415 RESID 90 (K): CB 36.300 36.300 34.392 1.908 RESID 91 (W): N 124.600 124.600 127.133 -2.533 RESID 91 (W): HA 5.100 5.100 4.808 0.292 RESID 91 (W): C 174.600 174.600 174.967 -0.367 RESID 91 (W): CA 54.900 54.900 56.346 -1.446 RESID 91 (W): CB 30.800 30.800 30.558 0.242 RESID 92 (I): N 118.000 118.000 122.918 -4.918 RESID 92 (I): HA 4.560 4.560 4.270 0.290 RESID 92 (I): C 176.300 176.300 174.415 1.885 RESID 92 (I): CA 60.800 60.800 58.783 2.017 RESID 92 (I): CB 42.100 42.100 38.343 3.757 RESID 93 (Y): N 127.700 127.700 127.956 -0.256 RESID 93 (Y): HA 5.850 5.850 5.113 0.737 RESID 93 (Y): C 175.300 175.300 175.433 -0.133 RESID 93 (Y): CA 57.100 57.100 56.497 0.603 RESID 93 (Y): CB 40.800 40.800 38.472 2.328 RESID 94 (S): N 117.900 117.900 120.190 -2.290 RESID 94 (S): HA 5.510 5.510 4.873 0.637 RESID 94 (S): C 172.700 172.700 173.510 -0.810 RESID 94 (S): CA 57.300 57.300 58.069 -0.769 RESID 94 (S): CB 65.600 65.600 64.519 1.081 RESID 95 (M): N 119.600 119.600 124.863 -5.263 RESID 95 (M): HA 5.840 5.840 5.043 0.797 RESID 95 (M): C 173.800 173.800 175.361 -1.561 RESID 95 (M): CA 54.200 54.200 54.856 -0.656 RESID 95 (M): CB 37.400 37.400 36.314 1.086 RESID 96 (E): N 119.100 119.100 123.387 -4.287 RESID 96 (E): HA 4.970 4.970 4.828 0.142 RESID 96 (E): CA 52.900 52.900 53.192 -0.292 RESID 96 (E): CB 33.000 33.000 30.559 2.441 RESID 97 (P): HA 4.820 4.820 4.365 0.455 RESID 97 (P): C 176.300 176.300 176.125 0.175 RESID 97 (P): CA 63.100 63.100 63.141 -0.041 RESID 97 (P): CB 32.700 32.700 31.519 1.181 RESID 98 (L): N 122.900 122.900 125.583 -2.683 RESID 98 (L): HA 4.530 4.530 4.706 -0.176 RESID 98 (L): C 176.200 176.200 177.739 -1.539 RESID 98 (L): CA 54.200 54.200 53.198 1.002 RESID 98 (L): CB 44.100 44.100 43.905 0.195 RESID 99 (E): N 124.700 124.700 119.783 4.917 RESID 99 (E): HA 3.860 3.860 4.207 -0.347 RESID 99 (E): C 176.900 176.900 177.329 -0.429 RESID 99 (E): CA 59.500 59.500 58.005 1.495 RESID 99 (E): CB 28.000 28.000 30.078 -2.078 RESID 100 (E): N 118.200 118.200 118.225 -0.025 RESID 100 (E): HA 4.430 4.430 4.322 0.108 RESID 100 (E): C 176.200 176.200 176.362 -0.162 RESID 100 (E): CA 56.400 56.400 56.543 -0.143 RESID 100 (E): CB 29.900 29.900 30.355 -0.455 RESID 101 (G): N 110.100 110.100 106.950 3.150 RESID 101 (G): C 174.100 174.100 172.780 1.320 RESID 101 (G): CA 45.000 45.000 45.221 -0.221 RESID 102 (T): N 120.200 120.200 116.625 3.575 RESID 102 (T): HA 4.850 4.850 5.047 -0.197 RESID 102 (T): C 172.700 172.700 173.461 -0.761 RESID 102 (T): CA 63.700 63.700 62.524 1.176 RESID 102 (T): CB 73.600 73.600 72.125 1.475 RESID 103 (V): N 125.600 125.600 127.472 -1.872 RESID 103 (V): HA 4.910 4.910 4.454 0.456 RESID 103 (V): C 175.000 175.000 174.628 0.372 RESID 103 (V): CA 61.300 61.300 61.974 -0.674 RESID 103 (V): CB 32.700 32.700 30.996 1.704 RESID 104 (L): N 133.900 133.900 130.683 3.217 RESID 104 (L): HA 5.140 5.140 5.305 -0.165 RESID 104 (L): C 173.800 173.800 175.517 -1.717 RESID 104 (L): CA 53.300 53.300 53.455 -0.155 RESID 104 (L): CB 46.100 46.100 44.662 1.438 RESID 105 (T): N 124.400 124.400 120.881 3.519 RESID 105 (T): HA 5.210 5.210 5.113 0.097 RESID 105 (T): C 173.500 173.500 172.735 0.765 RESID 105 (T): CA 61.500 61.500 61.448 0.052 RESID 105 (T): CB 71.100 71.100 71.742 -0.642 RESID 106 (E): N 126.900 126.900 124.754 2.146 RESID 106 (E): HA 5.360 5.360 5.193 0.167 RESID 106 (E): C 173.400 173.400 174.553 -1.153 RESID 106 (E): CA 54.400 54.400 53.731 0.669 RESID 106 (E): CB 32.000 32.000 33.669 -1.669 RESID 107 (S): N 120.800 120.800 122.063 -1.263 RESID 107 (S): HA 5.470 5.470 5.004 0.466 RESID 107 (S): C 171.600 171.600 173.003 -1.403 RESID 107 (S): CA 56.000 56.000 57.638 -1.638 RESID 107 (S): CB 66.700 66.700 64.345 2.355 RESID 108 (W): N 124.600 124.600 129.502 -4.902 RESID 108 (W): HA 4.680 4.680 4.620 0.060 RESID 108 (W): C 175.000 175.000 174.414 0.586 RESID 108 (W): CA 55.900 55.900 56.182 -0.282 RESID 108 (W): CB 33.600 33.600 30.533 3.067 RESID 109 (E): N 127.200 127.200 128.634 -1.434 RESID 109 (E): HA 4.500 4.500 4.337 0.163 RESID 109 (E): C 172.300 172.300 174.717 -2.417 RESID 109 (E): CA 54.100 54.100 54.572 -0.472 RESID 109 (E): CB 32.900 32.900 30.769 2.131 RESID 110 (F): N 129.400 129.400 127.670 1.730 RESID 110 (F): HA 4.690 4.690 4.398 0.292 RESID 110 (F): C 177.100 177.100 174.854 2.246 RESID 110 (F): CA 54.000 54.000 56.940 -2.940 RESID 110 (F): CB 38.500 38.500 40.299 -1.799 RESID 111 (T): N 117.800 117.800 120.969 -3.169 RESID 111 (T): HA 4.510 4.510 4.501 0.009 RESID 111 (T): CA 61.800 61.800 59.723 2.077 RESID 111 (T): CB 66.100 66.100 68.673 -2.573 RESID 113 (K): HA 3.990 3.990 4.069 -0.079 RESID 113 (K): C 179.200 179.200 178.631 0.569 RESID 114 (G): N 110.100 110.100 106.730 3.370 RESID 114 (G): CA 47.100 47.100 46.656 0.444 RESID 115 (Q): N 121.100 121.100 121.480 -0.380 RESID 115 (Q): HA 4.010 4.010 4.513 -0.503 RESID 115 (Q): C 178.000 178.000 178.205 -0.205 RESID 115 (Q): CA 59.900 59.900 59.024 0.876 RESID 115 (Q): CB 29.400 29.400 28.903 0.497 RESID 116 (R): HA 4.140 4.140 4.211 -0.071 RESID 116 (R): C 177.900 177.900 178.450 -0.550 RESID 116 (R): CA 59.500 59.500 59.183 0.317 RESID 116 (R): CB 30.000 30.000 30.000 -0.000 RESID 117 (F): N 120.800 120.800 120.862 -0.062 RESID 117 (F): HA 4.470 4.470 4.141 0.329 RESID 117 (F): C 178.100 178.100 177.316 0.784 RESID 117 (F): CA 61.200 61.200 61.849 -0.649 RESID 117 (F): CB 39.000 39.000 38.886 0.114 RESID 118 (F): N 119.600 119.600 117.780 1.820 RESID 118 (F): HA 4.230 4.230 4.245 -0.015 RESID 118 (F): C 178.500 178.500 177.660 0.840 RESID 118 (F): CA 62.300 62.300 62.565 -0.265 RESID 118 (F): CB 39.200 39.200 38.597 0.603 RESID 119 (H): N 120.900 120.900 119.124 1.776 RESID 119 (H): HA 4.620 4.620 4.357 0.263 RESID 119 (H): C 178.500 178.500 177.288 1.212 RESID 119 (H): CA 59.900 59.900 59.226 0.674 RESID 119 (H): CB 29.700 29.700 30.065 -0.365 RESID 120 (D): N 120.400 120.400 118.221 2.179 RESID 120 (D): HA 4.330 4.330 4.441 -0.111 RESID 120 (D): C 177.500 177.500 177.320 0.180 RESID 120 (D): CA 57.200 57.200 56.262 0.938 RESID 120 (D): CB 40.500 40.500 41.191 -0.691 RESID 121 (K): N 118.100 118.100 119.094 -0.994 RESID 121 (K): HA 3.810 3.810 3.968 -0.158 RESID 121 (K): C 178.200 178.200 178.121 0.079 RESID 121 (K): CA 58.100 58.100 58.039 0.061 RESID 121 (K): CB 33.200 33.200 32.305 0.895 RESID 122 (F): N 112.800 112.800 116.822 -4.022 RESID 122 (F): HA 4.680 4.680 4.462 0.218 RESID 122 (F): C 177.600 177.600 177.544 0.056 RESID 122 (F): CA 58.100 58.100 60.115 -2.015 RESID 122 (F): CB 40.000 40.000 39.813 0.187 RESID 123 (G): N 112.200 112.200 106.876 5.324 RESID 123 (G): CA 47.300 47.300 46.341 0.959 RESID 124 (D): HA 4.580 4.580 4.428 0.152 RESID 124 (D): C 177.700 177.700 178.267 -0.567 RESID 124 (D): CA 56.800 56.800 56.734 0.066 RESID 124 (D): CB 40.100 40.100 40.897 -0.797 RESID 125 (K): N 118.400 118.400 118.423 -0.023 RESID 125 (K): HA 4.670 4.670 4.101 0.569 RESID 125 (K): C 177.100 177.100 177.394 -0.294 RESID 125 (K): CA 56.000 56.000 58.220 -2.220 RESID 125 (K): CB 32.300 32.300 31.441 0.859 RESID 126 (S): N 116.600 116.600 116.305 0.295 RESID 126 (S): HA 3.830 3.830 4.280 -0.450 RESID 126 (S): C 175.700 175.700 176.277 -0.577 RESID 126 (S): CA 62.700 62.700 61.389 1.312 RESID 126 (S): CB 63.000 63.000 62.779 0.221 RESID 127 (I): N 122.300 122.300 121.771 0.529 RESID 127 (I): HA 3.810 3.810 3.731 0.079 RESID 127 (I): C 178.500 178.500 177.277 1.223 RESID 127 (I): CA 65.000 65.000 64.865 0.135 RESID 127 (I): CB 36.800 36.800 37.853 -1.053 RESID 128 (E): N 120.500 120.500 118.581 1.919 RESID 128 (E): HA 4.100 4.100 3.900 0.200 RESID 128 (E): C 179.400 179.400 178.588 0.812 RESID 128 (E): CA 59.300 59.300 59.073 0.227 RESID 128 (E): CB 29.700 29.700 28.880 0.820 RESID 129 (E): N 118.800 118.800 121.134 -2.334 RESID 129 (E): HA 3.910 3.910 3.859 0.051 RESID 129 (E): C 179.900 179.900 178.704 1.196 RESID 129 (E): CA 59.000 59.000 58.708 0.292 RESID 129 (E): CB 29.200 29.200 29.000 0.200 RESID 130 (I): N 122.700 122.700 115.526 7.174 RESID 130 (I): HA 3.480 3.480 3.767 -0.287 RESID 130 (I): C 177.600 177.600 177.905 -0.305 RESID 130 (I): CA 66.400 66.400 64.141 2.259 RESID 130 (I): CB 38.300 38.300 37.677 0.623 RESID 131 (E): N 120.100 120.100 121.722 -1.622 RESID 131 (E): HA 4.390 4.390 4.000 0.390 RESID 131 (E): C 178.800 178.800 178.451 0.349 RESID 131 (E): CA 58.600 58.600 59.248 -0.648 RESID 131 (E): CB 28.900 28.900 29.128 -0.228 RESID 132 (K): N 118.300 118.300 119.594 -1.294 RESID 132 (K): HA 3.960 3.960 3.863 0.097 RESID 132 (K): C 180.400 180.400 179.365 1.035 RESID 132 (K): CA 60.300 60.300 59.647 0.653 RESID 132 (K): CB 32.700 32.700 32.212 0.487 RESID 133 (R): N 118.400 118.400 117.537 0.863 RESID 133 (R): HA 4.060 4.060 3.889 0.171 RESID 133 (R): C 178.600 178.600 178.585 0.015 RESID 133 (R): CA 58.000 58.000 57.842 0.158 RESID 133 (R): CB 29.400 29.400 29.618 -0.218 RESID 134 (R): N 122.500 122.500 120.703 1.797 RESID 134 (R): HA 3.610 3.610 4.129 -0.519 RESID 134 (R): C 177.600 177.600 178.505 -0.905 RESID 134 (R): CA 59.400 59.400 59.296 0.104 RESID 134 (R): CB 31.000 31.000 30.119 0.881 RESID 135 (L): N 118.200 118.200 119.316 -1.116 RESID 135 (L): HA 3.810 3.810 3.881 -0.071 RESID 135 (L): C 179.700 179.700 178.685 1.015 RESID 135 (L): CA 57.700 57.700 57.570 0.130 RESID 135 (L): CB 41.400 41.400 41.590 -0.190 RESID 136 (A): N 120.400 120.400 120.230 0.170 RESID 136 (A): HA 4.030 4.030 3.853 0.177 RESID 136 (A): C 180.500 180.500 178.421 2.079 RESID 136 (A): CA 54.700 54.700 54.848 -0.148 RESID 136 (A): CB 18.100 18.100 17.856 0.244 RESID 137 (A): N 123.200 123.200 120.287 2.913 RESID 137 (A): HA 3.900 3.900 3.718 0.182 RESID 137 (A): C 178.700 178.700 179.345 -0.645 RESID 137 (A): CA 55.300 55.300 54.393 0.907 RESID 137 (A): CB 15.800 15.800 18.303 -2.503 RESID 138 (I): N 115.400 115.400 117.195 -1.795 RESID 138 (I): HA 2.830 2.830 2.137 0.693 RESID 138 (I): C 177.800 177.800 177.364 0.436 RESID 138 (I): CA 64.200 64.200 64.023 0.176 RESID 138 (I): CB 37.400 37.400 37.564 -0.164 RESID 139 (T): N 109.500 109.500 113.360 -3.860 RESID 139 (T): HA 4.150 4.150 4.283 -0.133 RESID 139 (T): C 177.300 177.300 176.516 0.784 RESID 139 (T): CA 64.000 64.000 64.518 -0.518 RESID 139 (T): CB 69.600 69.600 69.318 0.282 RESID 140 (G): N 110.800 110.800 109.882 0.918 RESID 140 (G): C 176.700 176.700 175.980 0.720 RESID 140 (G): CA 46.800 46.800 46.647 0.153 RESID 141 (I): N 122.700 122.700 122.064 0.636 RESID 141 (I): HA 4.160 4.160 3.970 0.190 RESID 141 (I): CA 68.300 68.300 67.049 1.251 RESID 141 (I): CB 36.300 36.300 36.139 0.161 RESID 142 (P): HA 4.350 4.350 4.565 -0.215 RESID 142 (P): C 179.300 179.300 179.192 0.108 RESID 142 (P): CA 66.700 66.700 65.658 1.042 RESID 142 (P): CB 31.200 31.200 31.046 0.154 RESID 143 (E): N 113.900 113.900 119.263 -5.363 RESID 143 (E): HA 4.170 4.170 4.031 0.139 RESID 143 (E): C 179.600 179.600 178.804 0.796 RESID 143 (E): CA 59.300 59.300 59.745 -0.445 RESID 143 (E): CB 30.000 30.000 29.394 0.606 RESID 144 (T): N 119.900 119.900 116.977 2.923 RESID 144 (T): HA 4.290 4.290 4.092 0.198 RESID 144 (T): C 175.800 175.800 177.016 -1.216 RESID 144 (T): CA 67.000 67.000 66.414 0.586 RESID 144 (T): CB 69.500 69.500 68.609 0.891 RESID 145 (L): N 120.300 120.300 121.645 -1.345 RESID 145 (L): HA 3.910 3.910 4.104 -0.194 RESID 145 (L): C 178.700 178.700 178.780 -0.080 RESID 145 (L): CA 58.600 58.600 58.104 0.496 RESID 145 (L): CB 40.500 40.500 40.919 -0.419 RESID 146 (V): N 117.600 117.600 117.894 -0.294 RESID 146 (V): HA 3.680 3.680 3.878 -0.198 RESID 146 (V): C 177.700 177.700 178.398 -0.698 RESID 146 (V): CA 66.100 66.100 65.100 1.000 RESID 146 (V): CB 32.000 32.000 30.543 1.457 RESID 147 (A): N 123.600 123.600 123.866 -0.266 RESID 147 (A): HA 4.230 4.230 4.102 0.128 RESID 147 (A): C 180.400 180.400 180.078 0.322 RESID 147 (A): CA 55.600 55.600 55.396 0.204 RESID 147 (A): CB 18.800 18.800 18.249 0.551 RESID 148 (I): N 119.600 119.600 118.144 1.456 RESID 148 (I): HA 3.310 3.310 3.734 -0.424 RESID 148 (I): C 177.100 177.100 177.800 -0.700 RESID 148 (I): CA 66.300 66.300 64.496 1.804 RESID 148 (I): CB 38.200 38.200 37.960 0.240 RESID 149 (Q): N 119.200 119.200 120.280 -1.080 RESID 149 (Q): HA 3.670 3.670 3.916 -0.246 RESID 149 (Q): C 178.000 178.000 177.883 0.117 RESID 149 (Q): CA 60.100 60.100 59.379 0.721 RESID 149 (Q): CB 29.600 29.600 28.829 0.771 RESID 150 (R): N 120.500 120.500 119.537 0.963 RESID 150 (R): HA 4.050 4.050 4.071 -0.021 RESID 150 (R): C 179.000 179.000 178.610 0.390 RESID 150 (R): CA 59.300 59.300 59.271 0.029 RESID 150 (R): CB 30.000 30.000 30.024 -0.024 RESID 151 (I): N 119.100 119.100 119.355 -0.255 RESID 151 (I): HA 3.650 3.650 3.772 -0.122 RESID 151 (I): C 178.500 178.500 177.272 1.228 RESID 151 (I): CA 65.300 65.300 64.546 0.754 RESID 151 (I): CB 39.000 39.000 38.064 0.936 RESID 152 (L): N 117.100 117.100 119.245 -2.145 RESID 152 (L): HA 4.080 4.080 3.889 0.191 RESID 152 (L): C 178.700 178.700 179.183 -0.483 RESID 152 (L): CA 57.000 57.000 57.675 -0.675 RESID 152 (L): CB 42.900 42.900 41.668 1.232 RESID 153 (E): N 117.800 117.800 118.291 -0.491 RESID 153 (E): HA 4.170 4.170 4.024 0.146 RESID 153 (E): C 178.300 178.300 179.265 -0.965 RESID 153 (E): CA 58.700 58.700 59.340 -0.640 RESID 153 (E): CB 29.300 29.300 29.677 -0.378 RESID 154 (V): N 119.500 119.500 119.419 0.081 RESID 154 (V): HA 4.000 4.000 3.871 0.129 RESID 154 (V): C 177.500 177.500 177.353 0.147 RESID 154 (V): CA 64.700 64.700 65.494 -0.794 RESID 154 (V): CB 32.200 32.200 31.852 0.349 RESID 155 (E): N 121.300 121.300 117.990 3.310 RESID 155 (E): HA 4.180 4.180 4.239 -0.059 RESID 155 (E): C 177.600 177.600 178.411 -0.811 RESID 155 (E): CA 58.000 58.000 57.001 0.999 RESID 155 (E): CB 29.700 29.700 29.309 0.391 RESID 156 (L): N 120.800 120.800 118.557 2.243 RESID 156 (L): HA 4.230 4.230 4.318 -0.088 RESID 156 (L): C 178.000 178.000 177.902 0.098 RESID 156 (L): CA 56.200 56.200 57.098 -0.898 RESID 156 (L): CB 42.300 42.300 42.417 -0.117 RESID 157 (E): N 119.700 119.700 116.520 3.180 RESID 157 (E): HA 4.130 4.130 4.359 -0.229 RESID 157 (E): C 177.000 177.000 176.222 0.778 RESID 157 (E): CA 57.400 57.400 55.711 1.689 RESID 157 (E): CB 29.800 29.800 30.821 -1.021 RESID 158 (H): N 117.700 117.700 119.699 -1.999 RESID 158 (H): HA 4.630 4.630 3.995 0.635 RESID 158 (H): C 173.900 173.900 174.066 -0.166 RESID 158 (H): CA 56.000 56.000 57.919 -1.919 RESID 158 (H): CB 30.000 30.000 29.305 0.695 RESID 159 (H): N 125.200 125.200 119.308 5.892 RESID 159 (H): HA 4.440 4.440 4.396 0.044 RESID 159 (H): CA 57.300 57.300 56.639 0.661 RESID 159 (H): CB 28.800 28.800 29.114 -0.314 N HA C CA CB H RESID 3 (K): ----- 0.519 1.089 -0.946 1.738 ----- RESID 4 (S): 0.413 -0.367 -0.250 0.918 -0.805 ----- RESID 5 (L): -0.203 0.312 0.586 -1.168 2.961 ----- RESID 6 (T): -7.012 0.097 0.893 -1.425 1.073 ----- RESID 7 (F): -6.346 -0.191 -1.057 2.307 0.050 ----- RESID 8 (E): 0.860 0.316 -1.597 0.085 0.006 ----- RESID 9 (D): -3.817 -0.020 -0.391 0.427 1.065 ----- RESID 10 (S): -3.074 0.321 -0.611 0.977 1.689 ----- RESID 11 (I): 1.940 0.153 -2.251 -0.143 1.464 ----- RESID 12 (N): -1.892 0.295 -0.490 -0.354 0.783 ----- RESID 13 (I): -1.752 0.452 -1.108 -1.653 3.123 ----- RESID 14 (A): 8.413 0.347 -1.315 -1.603 -2.872 ----- RESID 15 (A): 0.944 0.008 ----- 1.018 1.475 ----- RESID 16 (P): ----- 0.159 1.492 -0.529 0.596 ----- RESID 17 (I): 2.379 0.251 -1.091 2.137 0.677 ----- RESID 18 (N): 0.425 0.384 1.417 -0.576 -1.163 ----- RESID 19 (Q): 1.407 0.025 -0.052 -0.155 -0.740 ----- RESID 20 (V): -0.657 -0.244 -0.334 -0.542 -0.687 ----- RESID 21 (Y): -2.223 -0.458 0.413 0.842 0.273 ----- RESID 22 (A): 0.792 -0.263 -1.535 0.187 0.162 ----- RESID 23 (L): -0.657 0.007 -1.035 1.927 1.335 ----- RESID 24 (V): 11.495 -0.613 -1.258 0.442 -1.115 ----- RESID 25 (S): -8.433 -1.531 ----- -0.729 1.756 ----- RESID 26 (D): ----- 0.534 -0.373 -3.171 -2.785 ----- RESID 27 (I): 0.925 -0.042 3.377 -0.046 0.807 ----- RESID 28 (T): -4.644 0.581 2.244 0.625 0.198 ----- RESID 29 (R): 1.569 0.360 ----- -1.587 0.766 ----- RESID 30 (T): ----- 1.525 -0.172 3.528 1.613 ----- RESID 31 (G): -6.871 ----- 0.631 1.883 ----- ----- RESID 32 (E): -2.407 -0.202 0.269 0.173 -0.290 ----- RESID 33 (W): -3.008 0.074 0.013 0.758 1.238 ----- RESID 34 (S): -1.337 0.849 ----- -3.111 0.136 ----- RESID 35 (P): ----- 0.088 -0.151 0.134 0.629 ----- RESID 36 (V): 2.953 0.085 -1.916 0.094 1.157 ----- RESID 37 (C): -0.721 -0.035 -1.595 0.290 0.961 ----- RESID 38 (E): 2.129 -0.032 0.145 -0.766 1.615 ----- RESID 39 (K): -2.311 -0.136 -0.936 0.391 2.024 ----- RESID 40 (C): 3.996 0.448 -0.665 -0.269 1.210 ----- RESID 41 (W): -1.921 -0.154 -1.410 0.370 2.089 ----- RESID 42 (W): -3.519 -0.109 1.131 -0.549 1.802 ----- RESID 43 (D): -0.805 0.525 -1.499 -0.713 -0.405 ----- RESID 44 (E): 1.181 0.158 -2.472 -1.791 0.720 ----- RESID 45 (D): 0.081 -0.007 -2.030 -0.543 -1.047 ----- RESID 46 (E): -0.009 0.038 -2.000 -0.350 -0.326 ----- RESID 47 (G): -1.469 ----- ----- -1.175 ----- ----- RESID 48 (P): ----- -0.165 -2.853 0.252 -1.850 ----- RESID 49 (V): 4.272 -0.002 0.213 0.619 0.991 ----- RESID 50 (V): 0.595 -0.533 0.433 3.542 -1.075 ----- RESID 51 (G): -0.173 ----- 0.882 -0.456 ----- ----- RESID 52 (A): 1.564 0.236 1.788 1.328 2.269 ----- RESID 53 (H): -0.208 0.893 0.571 -0.413 -0.015 ----- RESID 54 (F): -6.470 0.521 -2.863 -2.388 1.133 ----- RESID 55 (T): 2.948 -0.356 -1.982 0.044 -1.819 ----- RESID 56 (G): 1.104 ----- -0.848 -1.787 ----- ----- RESID 57 (R): 3.044 -0.033 -1.164 -0.576 -1.505 ----- RESID 58 (N): 2.246 0.277 -0.365 -1.872 -0.960 ----- RESID 59 (V): -6.474 0.087 1.166 2.051 1.208 ----- RESID 60 (T): -2.768 -0.003 ----- 0.403 0.526 ----- RESID 61 (P): ----- -0.117 1.464 0.422 0.559 ----- RESID 62 (E): -3.600 -0.212 0.879 2.159 0.443 ----- RESID 63 (R): -3.353 -0.026 -0.107 0.058 0.796 ----- RESID 64 (T): 4.557 0.119 0.839 1.354 -0.333 ----- RESID 65 (W): 5.357 0.383 -0.856 0.178 0.139 ----- RESID 66 (E): -3.552 1.273 1.752 -1.847 2.879 ----- RESID 67 (T): -4.160 0.122 -0.714 -2.300 1.569 ----- RESID 68 (R): -0.621 -0.146 0.639 -0.071 -2.468 ----- RESID 69 (S): 4.831 -0.144 -0.860 0.869 -0.632 ----- RESID 70 (E): -0.133 0.410 0.057 -0.738 2.685 ----- RESID 71 (V): 0.462 -0.183 0.978 1.698 1.511 ----- RESID 72 (I): -1.775 0.553 -0.381 -1.131 1.031 ----- RESID 73 (V): 2.262 -0.199 -1.476 0.865 -0.586 ----- RESID 74 (A): 0.412 0.473 -0.484 1.863 -2.565 ----- RESID 75 (E): 3.051 0.209 ----- -0.480 -0.930 ----- RESID 76 (P): ----- -2.181 ----- -0.273 0.100 ----- RESID 77 (N): ----- -0.829 -2.130 0.308 -0.508 ----- RESID 78 (R): -2.880 0.149 1.967 1.523 0.410 ----- RESID 79 (C): 0.012 0.537 0.011 -0.485 0.041 ----- RESID 80 (F): 2.097 0.153 -1.578 1.457 2.312 ----- RESID 81 (G): 3.052 ----- -0.175 2.337 ----- ----- RESID 82 (W): -1.325 -0.019 -2.526 3.154 1.554 ----- RESID 83 (S): -3.168 0.384 -0.549 -1.905 2.372 ----- RESID 84 (V): -2.876 0.369 0.076 -1.389 3.862 ----- RESID 85 (T): -1.102 -0.375 0.274 -0.113 -2.563 ----- RESID 86 (D): -3.701 -0.150 -0.621 -0.474 -0.768 ----- RESID 87 (G): -11.596 ----- 1.009 -0.351 ----- ----- RESID 88 (N): 4.572 -0.546 0.467 1.536 -2.505 ----- RESID 89 (V): -3.296 0.680 0.120 -1.463 2.628 ----- RESID 90 (K): 0.023 0.162 -0.972 -0.415 1.908 ----- RESID 91 (W): -2.533 0.292 -0.367 -1.446 0.242 ----- RESID 92 (I): -4.918 0.290 1.885 2.017 3.757 ----- RESID 93 (Y): -0.256 0.737 -0.133 0.603 2.328 ----- RESID 94 (S): -2.290 0.637 -0.810 -0.769 1.081 ----- RESID 95 (M): -5.263 0.797 -1.561 -0.656 1.086 ----- RESID 96 (E): -4.287 0.142 ----- -0.292 2.441 ----- RESID 97 (P): ----- 0.455 0.175 -0.041 1.181 ----- RESID 98 (L): -2.683 -0.176 -1.539 1.002 0.195 ----- RESID 99 (E): 4.917 -0.347 -0.429 1.495 -2.078 ----- RESID 100 (E): -0.025 0.108 -0.162 -0.143 -0.455 ----- RESID 101 (G): 3.150 ----- 1.320 -0.221 ----- ----- RESID 102 (T): 3.575 -0.197 -0.761 1.176 1.475 ----- RESID 103 (V): -1.872 0.456 0.372 -0.674 1.704 ----- RESID 104 (L): 3.217 -0.165 -1.717 -0.155 1.438 ----- RESID 105 (T): 3.519 0.097 0.765 0.052 -0.642 ----- RESID 106 (E): 2.146 0.167 -1.153 0.669 -1.669 ----- RESID 107 (S): -1.263 0.466 -1.403 -1.638 2.355 ----- RESID 108 (W): -4.902 0.060 0.586 -0.282 3.067 ----- RESID 109 (E): -1.434 0.163 -2.417 -0.472 2.131 ----- RESID 110 (F): 1.730 0.292 2.246 -2.940 -1.799 ----- RESID 111 (T): -3.169 0.009 ----- 2.077 -2.573 ----- RESID 113 (K): ----- -0.079 0.569 ----- ----- ----- RESID 114 (G): 3.370 ----- ----- 0.444 ----- ----- RESID 115 (Q): -0.380 -0.503 -0.205 0.876 0.497 ----- RESID 116 (R): ----- -0.071 -0.550 0.317 -0.000 ----- RESID 117 (F): -0.062 0.329 0.784 -0.649 0.114 ----- RESID 118 (F): 1.820 -0.015 0.840 -0.265 0.603 ----- RESID 119 (H): 1.776 0.263 1.212 0.674 -0.365 ----- RESID 120 (D): 2.179 -0.111 0.180 0.938 -0.691 ----- RESID 121 (K): -0.994 -0.158 0.079 0.061 0.895 ----- RESID 122 (F): -4.022 0.218 0.056 -2.015 0.187 ----- RESID 123 (G): 5.324 ----- ----- 0.959 ----- ----- RESID 124 (D): ----- 0.152 -0.567 0.066 -0.797 ----- RESID 125 (K): -0.023 0.569 -0.294 -2.220 0.859 ----- RESID 126 (S): 0.295 -0.450 -0.577 1.312 0.221 ----- RESID 127 (I): 0.529 0.079 1.223 0.135 -1.053 ----- RESID 128 (E): 1.919 0.200 0.812 0.227 0.820 ----- RESID 129 (E): -2.334 0.051 1.196 0.292 0.200 ----- RESID 130 (I): 7.174 -0.287 -0.305 2.259 0.623 ----- RESID 131 (E): -1.622 0.390 0.349 -0.648 -0.228 ----- RESID 132 (K): -1.294 0.097 1.035 0.653 0.487 ----- RESID 133 (R): 0.863 0.171 0.015 0.158 -0.218 ----- RESID 134 (R): 1.797 -0.519 -0.905 0.104 0.881 ----- RESID 135 (L): -1.116 -0.071 1.015 0.130 -0.190 ----- RESID 136 (A): 0.170 0.177 2.079 -0.148 0.244 ----- RESID 137 (A): 2.913 0.182 -0.645 0.907 -2.503 ----- RESID 138 (I): -1.795 0.693 0.436 0.176 -0.164 ----- RESID 139 (T): -3.860 -0.133 0.784 -0.518 0.282 ----- RESID 140 (G): 0.918 ----- 0.720 0.153 ----- ----- RESID 141 (I): 0.636 0.190 ----- 1.251 0.161 ----- RESID 142 (P): ----- -0.215 0.108 1.042 0.154 ----- RESID 143 (E): -5.363 0.139 0.796 -0.445 0.606 ----- RESID 144 (T): 2.923 0.198 -1.216 0.586 0.891 ----- RESID 145 (L): -1.345 -0.194 -0.080 0.496 -0.419 ----- RESID 146 (V): -0.294 -0.198 -0.698 1.000 1.457 ----- RESID 147 (A): -0.266 0.128 0.322 0.204 0.551 ----- RESID 148 (I): 1.456 -0.424 -0.700 1.804 0.240 ----- RESID 149 (Q): -1.080 -0.246 0.117 0.721 0.771 ----- RESID 150 (R): 0.963 -0.021 0.390 0.029 -0.024 ----- RESID 151 (I): -0.255 -0.122 1.228 0.754 0.936 ----- RESID 152 (L): -2.145 0.191 -0.483 -0.675 1.232 ----- RESID 153 (E): -0.491 0.146 -0.965 -0.640 -0.378 ----- RESID 154 (V): 0.081 0.129 0.147 -0.794 0.349 ----- RESID 155 (E): 3.310 -0.059 -0.811 0.999 0.391 ----- RESID 156 (L): 2.243 -0.088 0.098 -0.898 -0.117 ----- RESID 157 (E): 3.180 -0.229 0.778 1.689 -1.021 ----- RESID 158 (H): -1.999 0.635 -0.166 -1.919 0.695 ----- RESID 159 (H): 5.892 0.044 ----- 0.661 -0.314 ----- DATA CS_STAT_INFO N RMS: 3.305 ppm Count: 142 Average Difference: 0.223 +/- 3.309 ppm DATA CS_STAT_INFO HA RMS: 0.440 ppm Count: 157 Average Difference: -0.088 +/- 0.433 ppm DATA CS_STAT_INFO C RMS: 1.143 ppm Count: 142 Average Difference: 0.146 +/- 1.138 ppm DATA CS_STAT_INFO CA RMS: 1.228 ppm Count: 156 Average Difference: -0.071 +/- 1.230 ppm DATA CS_STAT_INFO CB RMS: 1.409 ppm Count: 146 Average Difference: -0.410 +/- 1.353 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.400 4.400 4.607 -0.207 RESID 2 (P): CA 62.400 62.400 63.049 -0.649 RESID 2 (P): CB 32.800 32.800 31.957 0.842 RESID 3 (K): HA 4.480 4.480 4.120 0.360 RESID 3 (K): C 176.600 176.600 176.581 0.019 RESID 3 (K): CA 55.900 55.900 57.710 -1.810 RESID 3 (K): CB 34.200 34.200 32.772 1.428 RESID 4 (S): N 117.800 117.800 110.872 6.928 RESID 4 (S): HA 4.220 4.220 4.436 -0.216 RESID 4 (S): C 174.100 174.100 172.353 1.747 RESID 4 (S): CA 59.700 59.700 57.857 1.843 RESID 4 (S): CB 63.700 63.700 64.021 -0.321 RESID 5 (L): N 124.700 124.700 121.076 3.624 RESID 5 (L): HA 4.800 4.800 4.752 0.048 RESID 5 (L): C 175.500 175.500 174.925 0.575 RESID 5 (L): CA 54.000 54.000 54.017 -0.017 RESID 5 (L): CB 43.200 43.200 40.766 2.434 RESID 6 (T): N 111.200 111.200 114.122 -2.922 RESID 6 (T): HA 5.620 5.620 4.570 1.050 RESID 6 (T): C 174.500 174.500 173.412 1.088 RESID 6 (T): CA 59.700 59.700 60.995 -1.295 RESID 6 (T): CB 73.000 73.000 70.309 2.691 RESID 7 (F): N 120.700 120.700 125.714 -5.014 RESID 7 (F): HA 4.750 4.750 4.889 -0.139 RESID 7 (F): C 172.100 172.100 173.212 -1.112 RESID 7 (F): CA 59.300 59.300 57.341 1.959 RESID 7 (F): CB 43.500 43.500 43.142 0.358 RESID 8 (E): N 122.100 122.100 124.418 -2.318 RESID 8 (E): HA 5.380 5.380 5.242 0.138 RESID 8 (E): C 172.500 172.500 174.398 -1.898 RESID 8 (E): CA 54.500 54.500 53.997 0.503 RESID 8 (E): CB 33.500 33.500 33.477 0.023 RESID 9 (D): N 117.400 117.400 119.739 -2.339 RESID 9 (D): HA 4.820 4.820 4.767 0.053 RESID 9 (D): C 173.500 173.500 174.073 -0.573 RESID 9 (D): CA 53.100 53.100 53.683 -0.583 RESID 9 (D): CB 45.100 45.100 43.983 1.117 RESID 10 (S): N 113.600 113.600 117.534 -3.934 RESID 10 (S): HA 5.990 5.990 5.470 0.520 RESID 10 (S): C 172.600 172.600 173.570 -0.970 RESID 10 (S): CA 57.300 57.300 56.594 0.706 RESID 10 (S): CB 68.100 68.100 65.948 2.151 RESID 11 (I): N 122.700 122.700 121.728 0.972 RESID 11 (I): HA 4.520 4.520 4.500 0.020 RESID 11 (I): C 171.300 171.300 173.126 -1.826 RESID 11 (I): CA 61.000 61.000 60.137 0.863 RESID 11 (I): CB 43.400 43.400 42.340 1.060 RESID 12 (N): N 124.600 124.600 125.294 -0.694 RESID 12 (N): HA 5.280 5.280 4.980 0.300 RESID 12 (N): C 174.700 174.700 174.590 0.110 RESID 12 (N): CA 52.300 52.300 52.440 -0.140 RESID 12 (N): CB 38.600 38.600 38.752 -0.152 RESID 13 (I): N 122.900 122.900 122.407 0.493 RESID 13 (I): HA 4.450 4.450 4.455 -0.005 RESID 13 (I): C 175.300 175.300 175.869 -0.569 RESID 13 (I): CA 60.300 60.300 59.927 0.373 RESID 13 (I): CB 41.600 41.600 40.648 0.952 RESID 14 (A): N 136.600 136.600 126.269 10.331 RESID 14 (A): HA 4.700 4.700 4.418 0.282 RESID 14 (A): C 175.100 175.100 176.225 -1.125 RESID 14 (A): CA 51.000 51.000 52.114 -1.114 RESID 14 (A): CB 16.300 16.300 19.175 -2.875 RESID 15 (A): N 122.100 122.100 121.519 0.581 RESID 15 (A): HA 4.760 4.760 4.688 0.072 RESID 15 (A): CA 50.000 50.000 48.818 1.182 RESID 15 (A): CB 21.100 21.100 19.625 1.475 RESID 16 (P): HA 4.610 4.610 4.683 -0.073 RESID 16 (P): C 179.200 179.200 178.025 1.175 RESID 16 (P): CA 62.100 62.100 62.564 -0.464 RESID 16 (P): CB 33.100 33.100 32.701 0.399 RESID 17 (I): N 124.400 124.400 122.972 1.428 RESID 17 (I): HA 3.990 3.990 3.693 0.297 RESID 17 (I): C 175.800 175.800 176.890 -1.090 RESID 17 (I): CA 65.700 65.700 64.680 1.020 RESID 17 (I): CB 38.700 38.700 38.216 0.484 RESID 18 (N): N 117.200 117.200 117.466 -0.266 RESID 18 (N): HA 4.690 4.690 4.289 0.401 RESID 18 (N): C 178.700 178.700 177.532 1.168 RESID 18 (N): CA 55.800 55.800 56.954 -1.154 RESID 18 (N): CB 37.100 37.100 37.664 -0.564 RESID 19 (Q): N 120.300 120.300 118.371 1.929 RESID 19 (Q): HA 4.120 4.120 4.321 -0.201 RESID 19 (Q): C 178.500 178.500 177.678 0.822 RESID 19 (Q): CA 58.300 58.300 57.970 0.330 RESID 19 (Q): CB 28.300 28.300 28.750 -0.450 RESID 20 (V): N 120.300 120.300 122.723 -2.423 RESID 20 (V): HA 3.450 3.450 3.690 -0.240 RESID 20 (V): C 177.500 177.500 177.923 -0.423 RESID 20 (V): CA 66.200 66.200 67.274 -1.074 RESID 20 (V): CB 30.900 30.900 31.580 -0.680 RESID 21 (Y): N 118.800 118.800 120.730 -1.930 RESID 21 (Y): HA 3.580 3.580 4.095 -0.515 RESID 21 (Y): C 177.800 177.800 177.416 0.384 RESID 21 (Y): CA 62.900 62.900 61.489 1.411 RESID 21 (Y): CB 38.400 38.400 38.262 0.138 RESID 22 (A): N 120.400 120.400 122.943 -2.543 RESID 22 (A): HA 3.760 3.760 4.006 -0.246 RESID 22 (A): C 178.000 178.000 179.224 -1.224 RESID 22 (A): CA 54.700 54.700 54.904 -0.204 RESID 22 (A): CB 18.500 18.500 18.565 -0.065 RESID 23 (L): N 116.400 116.400 116.246 0.154 RESID 23 (L): HA 4.230 4.230 4.206 0.024 RESID 23 (L): C 177.200 177.200 178.492 -1.292 RESID 23 (L): CA 58.000 58.000 56.338 1.662 RESID 23 (L): CB 42.400 42.400 40.925 1.475 RESID 24 (V): N 128.600 128.600 118.500 10.100 RESID 24 (V): HA 3.360 3.360 3.627 -0.267 RESID 24 (V): C 175.200 175.200 177.195 -1.995 RESID 24 (V): CA 64.300 64.300 64.695 -0.395 RESID 24 (V): CB 30.800 30.800 31.890 -1.090 RESID 25 (S): N 108.500 108.500 113.043 -4.543 RESID 25 (S): HA 2.520 2.520 4.095 -1.575 RESID 25 (S): CA 58.200 58.200 59.828 -1.628 RESID 25 (S): CB 63.600 63.600 63.388 0.212 RESID 26 (D): HA 4.910 4.910 4.295 0.615 RESID 26 (D): C 175.500 175.500 176.149 -0.649 RESID 26 (D): CA 51.200 51.200 55.004 -3.804 RESID 26 (D): CB 38.100 38.100 40.196 -2.096 RESID 27 (I): N 123.500 123.500 118.838 4.662 RESID 27 (I): HA 3.390 3.390 4.208 -0.818 RESID 27 (I): C 178.900 178.900 176.241 2.659 RESID 27 (I): CA 61.700 61.700 61.904 -0.204 RESID 27 (I): CB 36.600 36.600 39.050 -2.450 RESID 28 (T): N 112.500 112.500 112.551 -0.051 RESID 28 (T): HA 4.350 4.350 4.062 0.288 RESID 28 (T): C 176.500 176.500 175.979 0.521 RESID 28 (T): CA 64.000 64.000 61.923 2.077 RESID 28 (T): CB 68.600 68.600 68.459 0.141 RESID 29 (R): N 121.100 121.100 121.200 -0.100 RESID 29 (R): HA 4.280 4.280 3.931 0.349 RESID 29 (R): CA 56.200 56.200 58.393 -2.193 RESID 29 (R): CB 30.600 30.600 29.460 1.140 RESID 30 (T): HA 5.870 5.870 4.345 1.525 RESID 30 (T): C 174.000 174.000 175.121 -1.121 RESID 30 (T): CA 66.000 66.000 63.925 2.075 RESID 30 (T): CB 69.400 69.400 70.119 -0.719 RESID 31 (G): N 106.200 106.200 110.743 -4.543 RESID 31 (G): C 175.200 175.200 173.258 1.942 RESID 31 (G): CA 46.200 46.200 45.533 0.667 RESID 32 (E): N 118.400 118.400 119.340 -0.940 RESID 32 (E): HA 3.970 3.970 3.992 -0.022 RESID 32 (E): C 177.500 177.500 175.907 1.593 RESID 32 (E): CA 58.800 58.800 54.886 3.914 RESID 32 (E): CB 29.800 29.800 30.602 -0.802 RESID 33 (W): N 113.200 113.200 120.932 -7.732 RESID 33 (W): HA 4.940 4.940 4.483 0.457 RESID 33 (W): C 175.300 175.300 176.610 -1.310 RESID 33 (W): CA 56.400 56.400 58.288 -1.889 RESID 33 (W): CB 30.600 30.600 29.592 1.008 RESID 34 (S): N 118.600 118.600 113.426 5.174 RESID 34 (S): HA 4.930 4.930 4.804 0.126 RESID 34 (S): CA 54.700 54.700 55.770 -1.070 RESID 34 (S): CB 63.000 63.000 64.454 -1.454 RESID 35 (P): HA 4.460 4.460 4.552 -0.092 RESID 35 (P): C 177.100 177.100 177.202 -0.102 RESID 35 (P): CA 64.500 64.500 62.611 1.889 RESID 35 (P): CB 32.300 32.300 32.756 -0.456 RESID 36 (V): N 113.900 113.900 112.959 0.941 RESID 36 (V): HA 4.100 4.100 4.331 -0.231 RESID 36 (V): C 174.200 174.200 176.025 -1.825 RESID 36 (V): CA 62.900 62.900 62.658 0.242 RESID 36 (V): CB 32.500 32.500 31.715 0.784 RESID 37 (C): N 121.000 121.000 119.613 1.387 RESID 37 (C): HA 4.460 4.460 4.839 -0.379 RESID 37 (C): C 173.600 173.600 175.144 -1.544 RESID 37 (C): CA 58.500 58.500 58.535 -0.035 RESID 37 (C): CB 27.000 27.000 27.574 -0.574 RESID 38 (E): N 129.300 129.300 127.267 2.033 RESID 38 (E): HA 4.140 4.140 4.180 -0.040 RESID 38 (E): C 176.500 176.500 176.374 0.126 RESID 38 (E): CA 57.900 57.900 58.474 -0.573 RESID 38 (E): CB 31.800 31.800 30.812 0.988 RESID 39 (K): N 117.100 117.100 119.136 -2.036 RESID 39 (K): HA 4.470 4.470 4.485 -0.015 RESID 39 (K): C 173.600 173.600 174.275 -0.675 RESID 39 (K): CA 55.800 55.800 55.626 0.174 RESID 39 (K): CB 36.500 36.500 34.697 1.803 RESID 40 (C): N 125.100 125.100 121.008 4.092 RESID 40 (C): HA 5.410 5.410 5.377 0.033 RESID 40 (C): C 173.000 173.000 174.278 -1.278 RESID 40 (C): CA 57.100 57.100 57.209 -0.109 RESID 40 (C): CB 30.100 30.100 30.771 -0.671 RESID 41 (W): N 124.300 124.300 125.475 -1.175 RESID 41 (W): HA 4.830 4.830 4.919 -0.089 RESID 41 (W): C 174.100 174.100 175.543 -1.443 RESID 41 (W): CA 56.300 56.300 56.733 -0.434 RESID 41 (W): CB 32.400 32.400 30.331 2.069 RESID 42 (W): N 123.700 123.700 127.662 -3.962 RESID 42 (W): HA 4.830 4.830 4.772 0.058 RESID 42 (W): C 178.200 178.200 176.632 1.568 RESID 42 (W): CA 57.000 57.000 54.833 2.167 RESID 42 (W): CB 31.600 31.600 30.645 0.955 RESID 43 (D): N 124.400 124.400 127.567 -3.167 RESID 43 (D): HA 4.680 4.680 4.232 0.448 RESID 43 (D): C 176.300 176.300 176.917 -0.617 RESID 43 (D): CA 56.300 56.300 57.018 -0.718 RESID 43 (D): CB 40.300 40.300 40.197 0.103 RESID 44 (E): N 119.400 119.400 119.339 0.061 RESID 44 (E): HA 4.270 4.270 3.591 0.679 RESID 44 (E): C 176.500 176.500 177.462 -0.962 RESID 44 (E): CA 57.600 57.600 58.514 -0.914 RESID 44 (E): CB 30.200 30.200 28.013 2.187 RESID 45 (D): N 118.300 118.300 119.055 -0.755 RESID 45 (D): HA 4.480 4.480 4.299 0.181 RESID 45 (D): C 175.900 175.900 177.909 -2.009 RESID 45 (D): CA 56.000 56.000 56.643 -0.643 RESID 45 (D): CB 40.200 40.200 40.798 -0.598 RESID 46 (E): N 118.200 118.200 118.571 -0.371 RESID 46 (E): HA 4.460 4.460 4.351 0.109 RESID 46 (E): C 175.200 175.200 177.113 -1.913 RESID 46 (E): CA 56.600 56.600 56.464 0.136 RESID 46 (E): CB 30.800 30.800 30.808 -0.008 RESID 47 (G): N 106.400 106.400 109.509 -3.109 RESID 47 (G): CA 43.600 43.600 44.214 -0.614 RESID 48 (P): HA 4.590 4.590 4.354 0.236 RESID 48 (P): C 173.400 173.400 176.652 -3.252 RESID 48 (P): CA 63.100 63.100 63.782 -0.682 RESID 48 (P): CB 29.100 29.100 32.377 -3.277 RESID 49 (V): N 121.900 121.900 111.638 10.262 RESID 49 (V): HA 4.610 4.610 3.733 0.877 RESID 49 (V): C 175.100 175.100 175.188 -0.088 RESID 49 (V): CA 59.300 59.300 63.611 -4.311 RESID 49 (V): CB 35.500 35.500 30.967 4.533 RESID 50 (V): N 121.700 121.700 123.456 -1.756 RESID 50 (V): HA 3.300 3.300 4.106 -0.806 RESID 50 (V): C 177.400 177.400 176.449 0.951 RESID 50 (V): CA 66.200 66.200 62.202 3.998 RESID 50 (V): CB 31.300 31.300 29.844 1.456 RESID 51 (G): N 115.800 115.800 115.739 0.061 RESID 51 (G): C 174.200 174.200 172.606 1.594 RESID 51 (G): CA 44.600 44.600 45.296 -0.696 RESID 52 (A): N 123.000 123.000 124.624 -1.624 RESID 52 (A): HA 4.550 4.550 4.808 -0.258 RESID 52 (A): C 177.300 177.300 174.822 2.478 RESID 52 (A): CA 52.800 52.800 50.827 1.973 RESID 52 (A): CB 23.100 23.100 22.478 0.622 RESID 53 (H): N 115.900 115.900 118.205 -2.305 RESID 53 (H): HA 6.020 6.020 5.903 0.117 RESID 53 (H): C 174.200 174.200 174.857 -0.657 RESID 53 (H): CA 55.200 55.200 55.383 -0.183 RESID 53 (H): CB 32.100 32.100 33.648 -1.548 RESID 54 (F): N 115.800 115.800 119.560 -3.760 RESID 54 (F): HA 5.150 5.150 5.134 0.016 RESID 54 (F): C 172.600 172.600 173.365 -0.765 RESID 54 (F): CA 55.500 55.500 56.975 -1.475 RESID 54 (F): CB 41.700 41.700 41.565 0.135 RESID 55 (T): N 118.300 118.300 115.438 2.862 RESID 55 (T): HA 4.770 4.770 5.348 -0.578 RESID 55 (T): C 171.800 171.800 174.642 -2.842 RESID 55 (T): CA 61.000 61.000 60.058 0.942 RESID 55 (T): CB 70.200 70.200 70.367 -0.167 RESID 56 (G): N 110.500 110.500 110.611 -0.111 RESID 56 (G): C 171.100 171.100 172.513 -1.413 RESID 56 (G): CA 44.300 44.300 44.828 -0.528 RESID 57 (R): N 123.800 123.800 126.608 -2.808 RESID 57 (R): HA 4.660 4.660 4.507 0.153 RESID 57 (R): C 172.900 172.900 175.018 -2.118 RESID 57 (R): CA 55.300 55.300 55.375 -0.075 RESID 57 (R): CB 32.500 32.500 30.682 1.818 RESID 58 (N): N 127.200 127.200 125.672 1.528 RESID 58 (N): HA 5.060 5.060 5.251 -0.191 RESID 58 (N): C 173.100 173.100 174.143 -1.043 RESID 58 (N): CA 51.900 51.900 53.703 -1.803 RESID 58 (N): CB 38.800 38.800 39.369 -0.569 RESID 59 (V): N 121.400 121.400 126.378 -4.978 RESID 59 (V): HA 4.680 4.680 4.390 0.290 RESID 59 (V): C 175.100 175.100 174.020 1.080 RESID 59 (V): CA 62.400 62.400 60.569 1.831 RESID 59 (V): CB 35.800 35.800 34.684 1.116 RESID 60 (T): N 118.000 118.000 120.362 -2.362 RESID 60 (T): HA 5.000 5.000 4.991 0.009 RESID 60 (T): CA 58.900 58.900 58.632 0.268 RESID 60 (T): CB 70.200 70.200 70.232 -0.032 RESID 61 (P): HA 4.280 4.280 4.350 -0.070 RESID 61 (P): C 177.700 177.700 177.459 0.241 RESID 61 (P): CA 65.500 65.500 64.784 0.716 RESID 61 (P): CB 31.800 31.800 32.026 -0.226 RESID 62 (E): N 111.700 111.700 118.088 -6.388 RESID 62 (E): HA 4.280 4.280 4.269 0.011 RESID 62 (E): C 176.500 176.500 176.938 -0.438 RESID 62 (E): CA 57.600 57.600 57.362 0.238 RESID 62 (E): CB 31.000 31.000 29.924 1.076 RESID 63 (R): N 118.000 118.000 118.124 -0.124 RESID 63 (R): HA 4.690 4.690 4.605 0.085 RESID 63 (R): C 174.000 174.000 173.971 0.029 RESID 63 (R): CA 56.700 56.700 56.194 0.506 RESID 63 (R): CB 33.700 33.700 32.556 1.144 RESID 64 (T): N 120.700 120.700 123.585 -2.885 RESID 64 (T): HA 5.780 5.780 5.031 0.749 RESID 64 (T): C 174.000 174.000 173.343 0.657 RESID 64 (T): CA 61.600 61.600 62.279 -0.679 RESID 64 (T): CB 71.700 71.700 69.772 1.928 RESID 65 (W): N 128.000 128.000 129.740 -1.740 RESID 65 (W): HA 5.170 5.170 5.022 0.148 RESID 65 (W): C 172.800 172.800 173.623 -0.823 RESID 65 (W): CA 57.300 57.300 55.809 1.491 RESID 65 (W): CB 32.900 32.900 33.619 -0.719 RESID 66 (E): N 120.800 120.800 122.276 -1.476 RESID 66 (E): HA 5.590 5.590 4.658 0.932 RESID 66 (E): C 177.300 177.300 175.128 2.172 RESID 66 (E): CA 54.200 54.200 54.695 -0.495 RESID 66 (E): CB 32.700 32.700 32.795 -0.095 RESID 67 (T): N 113.700 113.700 117.948 -4.248 RESID 67 (T): HA 4.750 4.750 4.852 -0.102 RESID 67 (T): C 173.300 173.300 174.423 -1.123 RESID 67 (T): CA 59.500 59.500 61.010 -1.510 RESID 67 (T): CB 71.500 71.500 70.216 1.284 RESID 68 (R): N 125.300 125.300 126.968 -1.668 RESID 68 (R): HA 4.860 4.860 4.632 0.228 RESID 68 (R): C 175.700 175.700 175.160 0.540 RESID 68 (R): CA 55.000 55.000 54.998 0.002 RESID 68 (R): CB 31.700 31.700 29.648 2.052 RESID 69 (S): N 122.000 122.000 121.115 0.885 RESID 69 (S): HA 5.570 5.570 5.155 0.415 RESID 69 (S): C 172.200 172.200 173.183 -0.983 RESID 69 (S): CA 58.000 58.000 57.881 0.119 RESID 69 (S): CB 66.700 66.700 65.166 1.534 RESID 70 (E): N 121.900 121.900 125.370 -3.470 RESID 70 (E): HA 5.200 5.200 5.014 0.186 RESID 70 (E): C 176.000 176.000 176.107 -0.107 RESID 70 (E): CA 53.600 53.600 53.928 -0.328 RESID 70 (E): CB 34.700 34.700 32.725 1.975 RESID 71 (V): N 126.600 126.600 128.158 -1.558 RESID 71 (V): HA 4.250 4.250 4.372 -0.122 RESID 71 (V): C 177.600 177.600 176.833 0.767 RESID 71 (V): CA 64.800 64.800 62.849 1.951 RESID 71 (V): CB 32.200 32.200 30.287 1.913 RESID 72 (I): N 123.200 123.200 123.811 -0.611 RESID 72 (I): HA 4.730 4.730 4.317 0.413 RESID 72 (I): C 175.200 175.200 176.222 -1.022 RESID 72 (I): CA 62.000 62.000 63.271 -1.271 RESID 72 (I): CB 39.600 39.600 38.610 0.990 RESID 73 (V): N 121.700 121.700 117.351 4.349 RESID 73 (V): HA 4.200 4.200 4.425 -0.225 RESID 73 (V): C 172.000 172.000 173.504 -1.504 RESID 73 (V): CA 62.100 62.100 61.440 0.660 RESID 73 (V): CB 34.700 34.700 34.701 -0.001 RESID 74 (A): N 131.100 131.100 128.902 2.198 RESID 74 (A): HA 5.320 5.320 5.053 0.267 RESID 74 (A): C 174.900 174.900 175.682 -0.782 RESID 74 (A): CA 52.700 52.700 51.232 1.468 RESID 74 (A): CB 18.300 18.300 21.877 -3.576 RESID 75 (E): N 126.100 126.100 124.090 2.010 RESID 75 (E): HA 4.970 4.970 4.773 0.197 RESID 75 (E): CA 52.100 52.100 52.618 -0.518 RESID 75 (E): CB 31.300 31.300 29.819 1.481 RESID 76 (P): HA 2.620 2.620 4.132 -1.512 RESID 76 (P): CA 63.900 63.900 65.056 -1.156 RESID 76 (P): CB 31.900 31.900 32.016 -0.116 RESID 77 (N): HA 3.760 3.760 4.362 -0.602 RESID 77 (N): C 172.700 172.700 173.852 -1.152 RESID 77 (N): CA 55.100 55.100 53.367 1.733 RESID 77 (N): CB 36.900 36.900 38.388 -1.488 RESID 78 (R): N 115.300 115.300 118.045 -2.745 RESID 78 (R): HA 4.900 4.900 4.892 0.008 RESID 78 (R): C 176.000 176.000 174.602 1.398 RESID 78 (R): CA 58.300 58.300 56.185 2.115 RESID 78 (R): CB 34.000 34.000 32.797 1.203 RESID 79 (C): N 117.700 117.700 117.837 -0.137 RESID 79 (C): HA 5.670 5.670 5.519 0.151 RESID 79 (C): C 172.200 172.200 172.693 -0.493 RESID 79 (C): CA 58.200 58.200 57.836 0.364 RESID 79 (C): CB 29.500 29.500 30.390 -0.890 RESID 80 (F): N 129.500 129.500 126.467 3.033 RESID 80 (F): HA 5.520 5.520 5.073 0.447 RESID 80 (F): C 173.400 173.400 173.618 -0.218 RESID 80 (F): CA 57.900 57.900 56.572 1.327 RESID 80 (F): CB 43.800 43.800 42.290 1.510 RESID 81 (G): N 114.500 114.500 116.061 -1.561 RESID 81 (G): C 171.900 171.900 172.627 -0.727 RESID 81 (G): CA 46.600 46.600 44.212 2.388 RESID 82 (W): N 121.700 121.700 124.352 -2.652 RESID 82 (W): HA 5.790 5.790 5.620 0.170 RESID 82 (W): C 171.500 171.500 173.716 -2.216 RESID 82 (W): CA 57.400 57.400 52.789 4.611 RESID 82 (W): CB 33.900 33.900 31.303 2.597 RESID 83 (S): N 113.600 113.600 117.939 -4.339 RESID 83 (S): HA 5.680 5.680 5.009 0.671 RESID 83 (S): C 174.500 174.500 174.236 0.264 RESID 83 (S): CA 54.800 54.800 57.154 -2.354 RESID 83 (S): CB 66.700 66.700 65.286 1.414 RESID 84 (V): N 125.400 125.400 126.439 -1.039 RESID 84 (V): HA 4.850 4.850 3.958 0.892 RESID 84 (V): C 176.500 176.500 176.142 0.358 RESID 84 (V): CA 61.400 61.400 63.747 -2.347 RESID 84 (V): CB 34.600 34.600 32.231 2.369 RESID 85 (T): N 120.300 120.300 122.588 -2.288 RESID 85 (T): HA 3.720 3.720 3.944 -0.224 RESID 85 (T): C 173.500 173.500 174.094 -0.594 RESID 85 (T): CA 62.900 62.900 64.612 -1.712 RESID 85 (T): CB 66.600 66.600 66.925 -0.325 RESID 86 (D): N 119.000 119.000 118.691 0.309 RESID 86 (D): HA 4.220 4.220 4.261 -0.041 RESID 86 (D): C 177.100 177.100 176.137 0.963 RESID 86 (D): CA 54.700 54.700 57.666 -2.966 RESID 86 (D): CB 39.700 39.700 39.757 -0.057 RESID 87 (G): N 103.400 103.400 106.320 -2.920 RESID 87 (G): C 175.000 175.000 173.704 1.296 RESID 87 (G): CA 45.600 45.600 44.841 0.759 RESID 88 (N): N 122.300 122.300 120.771 1.529 RESID 88 (N): HA 4.110 4.110 4.520 -0.410 RESID 88 (N): C 174.500 174.500 174.396 0.104 RESID 88 (N): CA 55.600 55.600 56.368 -0.769 RESID 88 (N): CB 38.200 38.200 39.647 -1.446 RESID 89 (V): N 115.700 115.700 119.217 -3.517 RESID 89 (V): HA 4.830 4.830 4.180 0.650 RESID 89 (V): C 174.700 174.700 173.837 0.863 RESID 89 (V): CA 59.600 59.600 61.979 -2.379 RESID 89 (V): CB 37.000 37.000 32.428 4.572 RESID 90 (K): N 123.600 123.600 125.997 -2.397 RESID 90 (K): HA 5.010 5.010 4.450 0.560 RESID 90 (K): C 174.100 174.100 174.600 -0.500 RESID 90 (K): CA 54.900 54.900 55.044 -0.144 RESID 90 (K): CB 36.300 36.300 35.183 1.117 RESID 91 (W): N 124.600 124.600 126.116 -1.516 RESID 91 (W): HA 5.100 5.100 5.012 0.088 RESID 91 (W): C 174.600 174.600 174.706 -0.106 RESID 91 (W): CA 54.900 54.900 55.604 -0.704 RESID 91 (W): CB 30.800 30.800 32.012 -1.212 RESID 92 (I): N 118.000 118.000 122.086 -4.086 RESID 92 (I): HA 4.560 4.560 4.753 -0.193 RESID 92 (I): C 176.300 176.300 174.843 1.457 RESID 92 (I): CA 60.800 60.800 60.440 0.360 RESID 92 (I): CB 42.100 42.100 40.669 1.431 RESID 93 (Y): N 127.700 127.700 128.118 -0.418 RESID 93 (Y): HA 5.850 5.850 5.111 0.739 RESID 93 (Y): C 175.300 175.300 175.523 -0.223 RESID 93 (Y): CA 57.100 57.100 57.488 -0.388 RESID 93 (Y): CB 40.800 40.800 38.555 2.245 RESID 94 (S): N 117.900 117.900 119.834 -1.934 RESID 94 (S): HA 5.510 5.510 5.212 0.298 RESID 94 (S): C 172.700 172.700 173.508 -0.808 RESID 94 (S): CA 57.300 57.300 57.296 0.004 RESID 94 (S): CB 65.600 65.600 64.146 1.454 RESID 95 (M): N 119.600 119.600 125.667 -6.067 RESID 95 (M): HA 5.840 5.840 5.533 0.307 RESID 95 (M): C 173.800 173.800 174.795 -0.995 RESID 95 (M): CA 54.200 54.200 54.279 -0.079 RESID 95 (M): CB 37.400 37.400 36.410 0.990 RESID 96 (E): N 119.100 119.100 123.211 -4.111 RESID 96 (E): HA 4.970 4.970 4.902 0.068 RESID 96 (E): CA 52.900 52.900 53.185 -0.285 RESID 96 (E): CB 33.000 33.000 31.575 1.425 RESID 97 (P): HA 4.820 4.820 4.405 0.415 RESID 97 (P): C 176.300 176.300 175.990 0.310 RESID 97 (P): CA 63.100 63.100 63.162 -0.062 RESID 97 (P): CB 32.700 32.700 32.060 0.640 RESID 98 (L): N 122.900 122.900 123.225 -0.325 RESID 98 (L): HA 4.530 4.530 4.575 -0.045 RESID 98 (L): C 176.200 176.200 178.126 -1.926 RESID 98 (L): CA 54.200 54.200 54.114 0.086 RESID 98 (L): CB 44.100 44.100 42.811 1.289 RESID 99 (E): N 124.700 124.700 119.332 5.368 RESID 99 (E): HA 3.860 3.860 3.708 0.152 RESID 99 (E): C 176.900 176.900 177.404 -0.504 RESID 99 (E): CA 59.500 59.500 59.582 -0.082 RESID 99 (E): CB 28.000 28.000 28.038 -0.038 RESID 100 (E): N 118.200 118.200 119.763 -1.563 RESID 100 (E): HA 4.430 4.430 4.105 0.325 RESID 100 (E): C 176.200 176.200 176.628 -0.428 RESID 100 (E): CA 56.400 56.400 58.252 -1.851 RESID 100 (E): CB 29.900 29.900 30.122 -0.222 RESID 101 (G): N 110.100 110.100 104.244 5.856 RESID 101 (G): C 174.100 174.100 172.617 1.483 RESID 101 (G): CA 45.000 45.000 44.145 0.855 RESID 102 (T): N 120.200 120.200 115.436 4.764 RESID 102 (T): HA 4.850 4.850 5.057 -0.207 RESID 102 (T): C 172.700 172.700 174.132 -1.432 RESID 102 (T): CA 63.700 63.700 62.275 1.425 RESID 102 (T): CB 73.600 73.600 72.534 1.066 RESID 103 (V): N 125.600 125.600 127.898 -2.298 RESID 103 (V): HA 4.910 4.910 4.551 0.359 RESID 103 (V): C 175.000 175.000 175.038 -0.038 RESID 103 (V): CA 61.300 61.300 62.058 -0.758 RESID 103 (V): CB 32.700 32.700 31.637 1.063 RESID 104 (L): N 133.900 133.900 130.986 2.914 RESID 104 (L): HA 5.140 5.140 4.739 0.401 RESID 104 (L): C 173.800 173.800 175.292 -1.492 RESID 104 (L): CA 53.300 53.300 54.163 -0.863 RESID 104 (L): CB 46.100 46.100 43.263 2.837 RESID 105 (T): N 124.400 124.400 123.559 0.841 RESID 105 (T): HA 5.210 5.210 4.977 0.233 RESID 105 (T): C 173.500 173.500 172.846 0.654 RESID 105 (T): CA 61.500 61.500 61.859 -0.359 RESID 105 (T): CB 71.100 71.100 70.452 0.648 RESID 106 (E): N 126.900 126.900 128.692 -1.792 RESID 106 (E): HA 5.360 5.360 4.794 0.566 RESID 106 (E): C 173.400 173.400 174.685 -1.285 RESID 106 (E): CA 54.400 54.400 55.180 -0.780 RESID 106 (E): CB 32.000 32.000 31.680 0.320 RESID 107 (S): N 120.800 120.800 122.875 -2.075 RESID 107 (S): HA 5.470 5.470 4.766 0.704 RESID 107 (S): C 171.600 171.600 172.989 -1.389 RESID 107 (S): CA 56.000 56.000 57.139 -1.139 RESID 107 (S): CB 66.700 66.700 64.436 2.264 RESID 108 (W): N 124.600 124.600 130.331 -5.731 RESID 108 (W): HA 4.680 4.680 4.959 -0.279 RESID 108 (W): C 175.000 175.000 174.359 0.641 RESID 108 (W): CA 55.900 55.900 55.281 0.620 RESID 108 (W): CB 33.600 33.600 32.165 1.435 RESID 109 (E): N 127.200 127.200 128.582 -1.382 RESID 109 (E): HA 4.500 4.500 4.076 0.424 RESID 109 (E): C 172.300 172.300 174.059 -1.759 RESID 109 (E): CA 54.100 54.100 54.983 -0.883 RESID 109 (E): CB 32.900 32.900 32.695 0.205 RESID 110 (F): N 129.400 129.400 129.814 -0.414 RESID 110 (F): HA 4.690 4.690 4.637 0.053 RESID 110 (F): C 177.100 177.100 174.955 2.145 RESID 110 (F): CA 54.000 54.000 56.828 -2.828 RESID 110 (F): CB 38.500 38.500 39.608 -1.108 RESID 111 (T): N 117.800 117.800 119.959 -2.159 RESID 111 (T): HA 4.510 4.510 4.237 0.273 RESID 111 (T): CA 61.800 61.800 60.220 1.580 RESID 111 (T): CB 66.100 66.100 68.806 -2.706 RESID 113 (K): HA 3.990 3.990 4.006 -0.016 RESID 113 (K): C 179.200 179.200 178.507 0.693 RESID 114 (G): N 110.100 110.100 106.194 3.906 RESID 114 (G): CA 47.100 47.100 46.416 0.684 RESID 115 (Q): N 121.100 121.100 121.645 -0.545 RESID 115 (Q): HA 4.010 4.010 4.491 -0.481 RESID 115 (Q): C 178.000 178.000 178.071 -0.071 RESID 115 (Q): CA 59.900 59.900 58.981 0.919 RESID 115 (Q): CB 29.400 29.400 28.748 0.652 RESID 116 (R): HA 4.140 4.140 4.142 -0.002 RESID 116 (R): C 177.900 177.900 178.376 -0.476 RESID 116 (R): CA 59.500 59.500 59.428 0.071 RESID 116 (R): CB 30.000 30.000 29.931 0.069 RESID 117 (F): N 120.800 120.800 120.524 0.276 RESID 117 (F): HA 4.470 4.470 4.066 0.404 RESID 117 (F): C 178.100 178.100 177.350 0.750 RESID 117 (F): CA 61.200 61.200 61.771 -0.571 RESID 117 (F): CB 39.000 39.000 38.745 0.255 RESID 118 (F): N 119.600 119.600 116.470 3.130 RESID 118 (F): HA 4.230 4.230 4.217 0.013 RESID 118 (F): C 178.500 178.500 178.076 0.424 RESID 118 (F): CA 62.300 62.300 62.513 -0.213 RESID 118 (F): CB 39.200 39.200 38.609 0.591 RESID 119 (H): N 120.900 120.900 119.009 1.891 RESID 119 (H): HA 4.620 4.620 4.427 0.193 RESID 119 (H): C 178.500 178.500 177.122 1.378 RESID 119 (H): CA 59.900 59.900 59.708 0.192 RESID 119 (H): CB 29.700 29.700 30.368 -0.668 RESID 120 (D): N 120.400 120.400 118.668 1.732 RESID 120 (D): HA 4.330 4.330 4.448 -0.118 RESID 120 (D): C 177.500 177.500 177.627 -0.127 RESID 120 (D): CA 57.200 57.200 55.709 1.491 RESID 120 (D): CB 40.500 40.500 41.370 -0.870 RESID 121 (K): N 118.100 118.100 118.707 -0.607 RESID 121 (K): HA 3.810 3.810 3.777 0.033 RESID 121 (K): C 178.200 178.200 177.631 0.569 RESID 121 (K): CA 58.100 58.100 58.765 -0.665 RESID 121 (K): CB 33.200 33.200 32.413 0.787 RESID 122 (F): N 112.800 112.800 115.929 -3.129 RESID 122 (F): HA 4.680 4.680 4.549 0.131 RESID 122 (F): C 177.600 177.600 177.765 -0.165 RESID 122 (F): CA 58.100 58.100 58.825 -0.725 RESID 122 (F): CB 40.000 40.000 40.722 -0.722 RESID 123 (G): N 112.200 112.200 107.153 5.047 RESID 123 (G): CA 47.300 47.300 46.591 0.709 RESID 124 (D): HA 4.580 4.580 4.450 0.130 RESID 124 (D): C 177.700 177.700 177.983 -0.283 RESID 124 (D): CA 56.800 56.800 57.288 -0.488 RESID 124 (D): CB 40.100 40.100 40.619 -0.519 RESID 125 (K): N 118.400 118.400 117.696 0.704 RESID 125 (K): HA 4.670 4.670 4.349 0.321 RESID 125 (K): C 177.100 177.100 178.202 -1.102 RESID 125 (K): CA 56.000 56.000 58.187 -2.187 RESID 125 (K): CB 32.300 32.300 31.467 0.833 RESID 126 (S): N 116.600 116.600 115.750 0.850 RESID 126 (S): HA 3.830 3.830 4.406 -0.576 RESID 126 (S): C 175.700 175.700 176.108 -0.408 RESID 126 (S): CA 62.700 62.700 61.260 1.440 RESID 126 (S): CB 63.000 63.000 62.766 0.234 RESID 127 (I): N 122.300 122.300 120.332 1.968 RESID 127 (I): HA 3.810 3.810 3.912 -0.102 RESID 127 (I): C 178.500 178.500 177.918 0.582 RESID 127 (I): CA 65.000 65.000 63.246 1.754 RESID 127 (I): CB 36.800 36.800 37.351 -0.551 RESID 128 (E): N 120.500 120.500 119.582 0.918 RESID 128 (E): HA 4.100 4.100 3.963 0.137 RESID 128 (E): C 179.400 179.400 178.582 0.818 RESID 128 (E): CA 59.300 59.300 59.121 0.179 RESID 128 (E): CB 29.700 29.700 28.960 0.740 RESID 129 (E): N 118.800 118.800 120.517 -1.717 RESID 129 (E): HA 3.910 3.910 3.921 -0.011 RESID 129 (E): C 179.900 179.900 178.601 1.299 RESID 129 (E): CA 59.000 59.000 58.527 0.473 RESID 129 (E): CB 29.200 29.200 29.059 0.141 RESID 130 (I): N 122.700 122.700 119.407 3.293 RESID 130 (I): HA 3.480 3.480 3.663 -0.183 RESID 130 (I): C 177.600 177.600 177.379 0.221 RESID 130 (I): CA 66.400 66.400 64.451 1.949 RESID 130 (I): CB 38.300 38.300 38.078 0.222 RESID 131 (E): N 120.100 120.100 119.790 0.310 RESID 131 (E): HA 4.390 4.390 4.026 0.364 RESID 131 (E): C 178.800 178.800 178.635 0.165 RESID 131 (E): CA 58.600 58.600 59.032 -0.432 RESID 131 (E): CB 28.900 28.900 29.136 -0.236 RESID 132 (K): N 118.300 118.300 119.566 -1.266 RESID 132 (K): HA 3.960 3.960 3.893 0.067 RESID 132 (K): C 180.400 180.400 179.379 1.021 RESID 132 (K): CA 60.300 60.300 59.720 0.580 RESID 132 (K): CB 32.700 32.700 32.306 0.394 RESID 133 (R): N 118.400 118.400 117.360 1.040 RESID 133 (R): HA 4.060 4.060 3.948 0.112 RESID 133 (R): C 178.600 178.600 178.715 -0.115 RESID 133 (R): CA 58.000 58.000 58.710 -0.710 RESID 133 (R): CB 29.400 29.400 29.908 -0.508 RESID 134 (R): N 122.500 122.500 121.143 1.357 RESID 134 (R): HA 3.610 3.610 4.021 -0.411 RESID 134 (R): C 177.600 177.600 178.113 -0.513 RESID 134 (R): CA 59.400 59.400 59.789 -0.390 RESID 134 (R): CB 31.000 31.000 30.141 0.859 RESID 135 (L): N 118.200 118.200 118.862 -0.662 RESID 135 (L): HA 3.810 3.810 3.986 -0.176 RESID 135 (L): C 179.700 179.700 178.837 0.863 RESID 135 (L): CA 57.700 57.700 57.498 0.202 RESID 135 (L): CB 41.400 41.400 41.666 -0.266 RESID 136 (A): N 120.400 120.400 120.648 -0.248 RESID 136 (A): HA 4.030 4.030 3.903 0.127 RESID 136 (A): C 180.500 180.500 179.303 1.197 RESID 136 (A): CA 54.700 54.700 54.839 -0.139 RESID 136 (A): CB 18.100 18.100 17.847 0.253 RESID 137 (A): N 123.200 123.200 121.825 1.375 RESID 137 (A): HA 3.900 3.900 3.804 0.096 RESID 137 (A): C 178.700 178.700 179.128 -0.428 RESID 137 (A): CA 55.300 55.300 54.272 1.028 RESID 137 (A): CB 15.800 15.800 17.788 -1.988 RESID 138 (I): N 115.400 115.400 117.368 -1.968 RESID 138 (I): HA 2.830 2.830 2.664 0.166 RESID 138 (I): C 177.800 177.800 177.693 0.107 RESID 138 (I): CA 64.200 64.200 64.073 0.127 RESID 138 (I): CB 37.400 37.400 37.432 -0.032 RESID 139 (T): N 109.500 109.500 114.776 -5.276 RESID 139 (T): HA 4.150 4.150 4.245 -0.095 RESID 139 (T): C 177.300 177.300 176.589 0.711 RESID 139 (T): CA 64.000 64.000 66.203 -2.203 RESID 139 (T): CB 69.600 69.600 69.071 0.529 RESID 140 (G): N 110.800 110.800 110.049 0.751 RESID 140 (G): C 176.700 176.700 175.698 1.002 RESID 140 (G): CA 46.800 46.800 46.519 0.281 RESID 141 (I): N 122.700 122.700 123.058 -0.358 RESID 141 (I): HA 4.160 4.160 4.439 -0.279 RESID 141 (I): CA 68.300 68.300 66.086 2.214 RESID 141 (I): CB 36.300 36.300 36.436 -0.136 RESID 142 (P): HA 4.350 4.350 4.607 -0.257 RESID 142 (P): C 179.300 179.300 179.190 0.110 RESID 142 (P): CA 66.700 66.700 65.606 1.094 RESID 142 (P): CB 31.200 31.200 31.204 -0.004 RESID 143 (E): N 113.900 113.900 119.097 -5.197 RESID 143 (E): HA 4.170 4.170 4.105 0.065 RESID 143 (E): C 179.600 179.600 178.815 0.785 RESID 143 (E): CA 59.300 59.300 59.361 -0.062 RESID 143 (E): CB 30.000 30.000 28.884 1.116 RESID 144 (T): N 119.900 119.900 117.788 2.112 RESID 144 (T): HA 4.290 4.290 4.115 0.175 RESID 144 (T): C 175.800 175.800 176.855 -1.055 RESID 144 (T): CA 67.000 67.000 67.002 -0.003 RESID 144 (T): CB 69.500 69.500 68.585 0.915 RESID 145 (L): N 120.300 120.300 121.133 -0.833 RESID 145 (L): HA 3.910 3.910 4.118 -0.208 RESID 145 (L): C 178.700 178.700 178.791 -0.091 RESID 145 (L): CA 58.600 58.600 57.963 0.637 RESID 145 (L): CB 40.500 40.500 40.521 -0.021 RESID 146 (V): N 117.600 117.600 119.290 -1.690 RESID 146 (V): HA 3.680 3.680 3.798 -0.118 RESID 146 (V): C 177.700 177.700 178.186 -0.486 RESID 146 (V): CA 66.100 66.100 66.291 -0.191 RESID 146 (V): CB 32.000 32.000 31.074 0.926 RESID 147 (A): N 123.600 123.600 123.232 0.368 RESID 147 (A): HA 4.230 4.230 3.984 0.246 RESID 147 (A): C 180.400 180.400 179.760 0.640 RESID 147 (A): CA 55.600 55.600 55.439 0.161 RESID 147 (A): CB 18.800 18.800 18.222 0.578 RESID 148 (I): N 119.600 119.600 119.095 0.505 RESID 148 (I): HA 3.310 3.310 3.574 -0.264 RESID 148 (I): C 177.100 177.100 177.867 -0.767 RESID 148 (I): CA 66.300 66.300 65.436 0.864 RESID 148 (I): CB 38.200 38.200 37.788 0.412 RESID 149 (Q): N 119.200 119.200 119.685 -0.485 RESID 149 (Q): HA 3.670 3.670 3.847 -0.177 RESID 149 (Q): C 178.000 178.000 178.107 -0.107 RESID 149 (Q): CA 60.100 60.100 59.506 0.594 RESID 149 (Q): CB 29.600 29.600 28.719 0.881 RESID 150 (R): N 120.500 120.500 119.163 1.337 RESID 150 (R): HA 4.050 4.050 4.100 -0.050 RESID 150 (R): C 179.000 179.000 178.827 0.173 RESID 150 (R): CA 59.300 59.300 59.101 0.199 RESID 150 (R): CB 30.000 30.000 30.113 -0.113 RESID 151 (I): N 119.100 119.100 120.647 -1.547 RESID 151 (I): HA 3.650 3.650 3.746 -0.096 RESID 151 (I): C 178.500 178.500 177.495 1.005 RESID 151 (I): CA 65.300 65.300 63.774 1.526 RESID 151 (I): CB 39.000 39.000 37.873 1.127 RESID 152 (L): N 117.100 117.100 119.532 -2.432 RESID 152 (L): HA 4.080 4.080 3.944 0.136 RESID 152 (L): C 178.700 178.700 179.067 -0.367 RESID 152 (L): CA 57.000 57.000 58.151 -1.151 RESID 152 (L): CB 42.900 42.900 41.725 1.175 RESID 153 (E): N 117.800 117.800 118.228 -0.428 RESID 153 (E): HA 4.170 4.170 4.097 0.073 RESID 153 (E): C 178.300 178.300 178.397 -0.097 RESID 153 (E): CA 58.700 58.700 59.077 -0.377 RESID 153 (E): CB 29.300 29.300 29.716 -0.416 RESID 154 (V): N 119.500 119.500 117.761 1.739 RESID 154 (V): HA 4.000 4.000 3.980 0.020 RESID 154 (V): C 177.500 177.500 178.533 -1.033 RESID 154 (V): CA 64.700 64.700 65.475 -0.775 RESID 154 (V): CB 32.200 32.200 31.817 0.383 RESID 155 (E): N 121.300 121.300 121.074 0.226 RESID 155 (E): HA 4.180 4.180 4.487 -0.307 RESID 155 (E): C 177.600 177.600 178.818 -1.218 RESID 155 (E): CA 58.000 58.000 58.460 -0.460 RESID 155 (E): CB 29.700 29.700 29.343 0.357 RESID 156 (L): N 120.800 120.800 116.828 3.972 RESID 156 (L): HA 4.230 4.230 4.126 0.104 RESID 156 (L): C 178.000 178.000 177.238 0.762 RESID 156 (L): CA 56.200 56.200 56.139 0.061 RESID 156 (L): CB 42.300 42.300 42.099 0.201 RESID 157 (E): N 119.700 119.700 115.994 3.706 RESID 157 (E): HA 4.130 4.130 4.434 -0.304 RESID 157 (E): C 177.000 177.000 175.380 1.620 RESID 157 (E): CA 57.400 57.400 54.499 2.901 RESID 157 (E): CB 29.800 29.800 31.671 -1.871 RESID 158 (H): N 117.700 117.700 116.437 1.263 RESID 158 (H): HA 4.630 4.630 4.035 0.595 RESID 158 (H): C 173.900 173.900 174.751 -0.851 RESID 158 (H): CA 56.000 56.000 57.052 -1.052 RESID 158 (H): CB 30.000 30.000 28.899 1.101 RESID 159 (H): N 125.200 125.200 112.473 12.727 RESID 159 (H): HA 4.440 4.440 3.920 0.520 RESID 159 (H): CA 57.300 57.300 59.142 -1.842 RESID 159 (H): CB 28.800 28.800 28.613 0.187 N HA C CA CB H RESID 3 (K): ----- 0.360 0.019 -1.810 1.428 ----- RESID 4 (S): 6.928 -0.216 1.747 1.843 -0.321 ----- RESID 5 (L): 3.624 0.048 0.575 -0.017 2.434 ----- RESID 6 (T): -2.922 1.050 1.088 -1.295 2.691 ----- RESID 7 (F): -5.014 -0.139 -1.112 1.959 0.358 ----- RESID 8 (E): -2.318 0.138 -1.898 0.503 0.023 ----- RESID 9 (D): -2.339 0.053 -0.573 -0.583 1.117 ----- RESID 10 (S): -3.934 0.520 -0.970 0.706 2.151 ----- RESID 11 (I): 0.972 0.020 -1.826 0.863 1.060 ----- RESID 12 (N): -0.694 0.300 0.110 -0.140 -0.152 ----- RESID 13 (I): 0.493 -0.005 -0.569 0.373 0.952 ----- RESID 14 (A): 10.331 0.282 -1.125 -1.114 -2.875 ----- RESID 15 (A): 0.581 0.072 ----- 1.182 1.475 ----- RESID 16 (P): ----- -0.073 1.175 -0.464 0.399 ----- RESID 17 (I): 1.428 0.297 -1.090 1.020 0.484 ----- RESID 18 (N): -0.266 0.401 1.168 -1.154 -0.564 ----- RESID 19 (Q): 1.929 -0.201 0.822 0.330 -0.450 ----- RESID 20 (V): -2.423 -0.240 -0.423 -1.074 -0.680 ----- RESID 21 (Y): -1.930 -0.515 0.384 1.411 0.138 ----- RESID 22 (A): -2.543 -0.246 -1.224 -0.204 -0.065 ----- RESID 23 (L): 0.154 0.024 -1.292 1.662 1.475 ----- RESID 24 (V): 10.100 -0.267 -1.995 -0.395 -1.090 ----- RESID 25 (S): -4.543 -1.575 ----- -1.628 0.212 ----- RESID 26 (D): ----- 0.615 -0.649 -3.804 -2.096 ----- RESID 27 (I): 4.662 -0.818 2.659 -0.204 -2.450 ----- RESID 28 (T): -0.051 0.288 0.521 2.077 0.141 ----- RESID 29 (R): -0.100 0.349 ----- -2.193 1.140 ----- RESID 30 (T): ----- 1.525 -1.121 2.075 -0.719 ----- RESID 31 (G): -4.543 ----- 1.942 0.667 ----- ----- RESID 32 (E): -0.940 -0.022 1.593 3.914 -0.802 ----- RESID 33 (W): -7.732 0.457 -1.310 -1.889 1.008 ----- RESID 34 (S): 5.174 0.126 ----- -1.070 -1.454 ----- RESID 35 (P): ----- -0.092 -0.102 1.889 -0.456 ----- RESID 36 (V): 0.941 -0.231 -1.825 0.242 0.784 ----- RESID 37 (C): 1.387 -0.379 -1.544 -0.035 -0.574 ----- RESID 38 (E): 2.033 -0.040 0.126 -0.573 0.988 ----- RESID 39 (K): -2.036 -0.015 -0.675 0.174 1.803 ----- RESID 40 (C): 4.092 0.033 -1.278 -0.109 -0.671 ----- RESID 41 (W): -1.175 -0.089 -1.443 -0.434 2.069 ----- RESID 42 (W): -3.962 0.058 1.568 2.167 0.955 ----- RESID 43 (D): -3.167 0.448 -0.617 -0.718 0.103 ----- RESID 44 (E): 0.061 0.679 -0.962 -0.914 2.187 ----- RESID 45 (D): -0.755 0.181 -2.009 -0.643 -0.598 ----- RESID 46 (E): -0.371 0.109 -1.913 0.136 -0.008 ----- RESID 47 (G): -3.109 ----- ----- -0.614 ----- ----- RESID 48 (P): ----- 0.236 -3.252 -0.682 -3.277 ----- RESID 49 (V): 10.262 0.877 -0.088 -4.311 4.533 ----- RESID 50 (V): -1.756 -0.806 0.951 3.998 1.456 ----- RESID 51 (G): 0.061 ----- 1.594 -0.696 ----- ----- RESID 52 (A): -1.624 -0.258 2.478 1.973 0.622 ----- RESID 53 (H): -2.305 0.117 -0.657 -0.183 -1.548 ----- RESID 54 (F): -3.760 0.016 -0.765 -1.475 0.135 ----- RESID 55 (T): 2.862 -0.578 -2.842 0.942 -0.167 ----- RESID 56 (G): -0.111 ----- -1.413 -0.528 ----- ----- RESID 57 (R): -2.808 0.153 -2.118 -0.075 1.818 ----- RESID 58 (N): 1.528 -0.191 -1.043 -1.803 -0.569 ----- RESID 59 (V): -4.978 0.290 1.080 1.831 1.116 ----- RESID 60 (T): -2.362 0.009 ----- 0.268 -0.032 ----- RESID 61 (P): ----- -0.070 0.241 0.716 -0.226 ----- RESID 62 (E): -6.388 0.011 -0.438 0.238 1.076 ----- RESID 63 (R): -0.124 0.085 0.029 0.506 1.144 ----- RESID 64 (T): -2.885 0.749 0.657 -0.679 1.928 ----- RESID 65 (W): -1.740 0.148 -0.823 1.491 -0.719 ----- RESID 66 (E): -1.476 0.932 2.172 -0.495 -0.095 ----- RESID 67 (T): -4.248 -0.102 -1.123 -1.510 1.284 ----- RESID 68 (R): -1.668 0.228 0.540 0.002 2.052 ----- RESID 69 (S): 0.885 0.415 -0.983 0.119 1.534 ----- RESID 70 (E): -3.470 0.186 -0.107 -0.328 1.975 ----- RESID 71 (V): -1.558 -0.122 0.767 1.951 1.913 ----- RESID 72 (I): -0.611 0.413 -1.022 -1.271 0.990 ----- RESID 73 (V): 4.349 -0.225 -1.504 0.660 -0.001 ----- RESID 74 (A): 2.198 0.267 -0.782 1.468 -3.576 ----- RESID 75 (E): 2.010 0.197 ----- -0.518 1.481 ----- RESID 76 (P): ----- -1.512 ----- -1.156 -0.116 ----- RESID 77 (N): ----- -0.602 -1.152 1.733 -1.488 ----- RESID 78 (R): -2.745 0.008 1.398 2.115 1.203 ----- RESID 79 (C): -0.137 0.151 -0.493 0.364 -0.890 ----- RESID 80 (F): 3.033 0.447 -0.218 1.327 1.510 ----- RESID 81 (G): -1.561 ----- -0.727 2.388 ----- ----- RESID 82 (W): -2.652 0.170 -2.216 4.611 2.597 ----- RESID 83 (S): -4.339 0.671 0.264 -2.354 1.414 ----- RESID 84 (V): -1.039 0.892 0.358 -2.347 2.369 ----- RESID 85 (T): -2.288 -0.224 -0.594 -1.712 -0.325 ----- RESID 86 (D): 0.309 -0.041 0.963 -2.966 -0.057 ----- RESID 87 (G): -2.920 ----- 1.296 0.759 ----- ----- RESID 88 (N): 1.529 -0.410 0.104 -0.769 -1.446 ----- RESID 89 (V): -3.517 0.650 0.863 -2.379 4.572 ----- RESID 90 (K): -2.397 0.560 -0.500 -0.144 1.117 ----- RESID 91 (W): -1.516 0.088 -0.106 -0.704 -1.212 ----- RESID 92 (I): -4.086 -0.193 1.457 0.360 1.431 ----- RESID 93 (Y): -0.418 0.739 -0.223 -0.388 2.245 ----- RESID 94 (S): -1.934 0.298 -0.808 0.004 1.454 ----- RESID 95 (M): -6.067 0.307 -0.995 -0.079 0.990 ----- RESID 96 (E): -4.111 0.068 ----- -0.285 1.425 ----- RESID 97 (P): ----- 0.415 0.310 -0.062 0.640 ----- RESID 98 (L): -0.325 -0.045 -1.926 0.086 1.289 ----- RESID 99 (E): 5.368 0.152 -0.504 -0.082 -0.038 ----- RESID 100 (E): -1.563 0.325 -0.428 -1.851 -0.222 ----- RESID 101 (G): 5.856 ----- 1.483 0.855 ----- ----- RESID 102 (T): 4.764 -0.207 -1.432 1.425 1.066 ----- RESID 103 (V): -2.298 0.359 -0.038 -0.758 1.063 ----- RESID 104 (L): 2.914 0.401 -1.492 -0.863 2.837 ----- RESID 105 (T): 0.841 0.233 0.654 -0.359 0.648 ----- RESID 106 (E): -1.792 0.566 -1.285 -0.780 0.320 ----- RESID 107 (S): -2.075 0.704 -1.389 -1.139 2.264 ----- RESID 108 (W): -5.731 -0.279 0.641 0.620 1.435 ----- RESID 109 (E): -1.382 0.424 -1.759 -0.883 0.205 ----- RESID 110 (F): -0.414 0.053 2.145 -2.828 -1.108 ----- RESID 111 (T): -2.159 0.273 ----- 1.580 -2.706 ----- RESID 113 (K): ----- -0.016 0.693 ----- ----- ----- RESID 114 (G): 3.906 ----- ----- 0.684 ----- ----- RESID 115 (Q): -0.545 -0.481 -0.071 0.919 0.652 ----- RESID 116 (R): ----- -0.002 -0.476 0.071 0.069 ----- RESID 117 (F): 0.276 0.404 0.750 -0.571 0.255 ----- RESID 118 (F): 3.130 0.013 0.424 -0.213 0.591 ----- RESID 119 (H): 1.891 0.193 1.378 0.192 -0.668 ----- RESID 120 (D): 1.732 -0.118 -0.127 1.491 -0.870 ----- RESID 121 (K): -0.607 0.033 0.569 -0.665 0.787 ----- RESID 122 (F): -3.129 0.131 -0.165 -0.725 -0.722 ----- RESID 123 (G): 5.047 ----- ----- 0.709 ----- ----- RESID 124 (D): ----- 0.130 -0.283 -0.488 -0.519 ----- RESID 125 (K): 0.704 0.321 -1.102 -2.187 0.833 ----- RESID 126 (S): 0.850 -0.576 -0.408 1.440 0.234 ----- RESID 127 (I): 1.968 -0.102 0.582 1.754 -0.551 ----- RESID 128 (E): 0.918 0.137 0.818 0.179 0.740 ----- RESID 129 (E): -1.717 -0.011 1.299 0.473 0.141 ----- RESID 130 (I): 3.293 -0.183 0.221 1.949 0.222 ----- RESID 131 (E): 0.310 0.364 0.165 -0.432 -0.236 ----- RESID 132 (K): -1.266 0.067 1.021 0.580 0.394 ----- RESID 133 (R): 1.040 0.112 -0.115 -0.710 -0.508 ----- RESID 134 (R): 1.357 -0.411 -0.513 -0.390 0.859 ----- RESID 135 (L): -0.662 -0.176 0.863 0.202 -0.266 ----- RESID 136 (A): -0.248 0.127 1.197 -0.139 0.253 ----- RESID 137 (A): 1.375 0.096 -0.428 1.028 -1.988 ----- RESID 138 (I): -1.968 0.166 0.107 0.127 -0.032 ----- RESID 139 (T): -5.276 -0.095 0.711 -2.203 0.529 ----- RESID 140 (G): 0.751 ----- 1.002 0.281 ----- ----- RESID 141 (I): -0.358 -0.279 ----- 2.214 -0.136 ----- RESID 142 (P): ----- -0.257 0.110 1.094 -0.004 ----- RESID 143 (E): -5.197 0.065 0.785 -0.062 1.116 ----- RESID 144 (T): 2.112 0.175 -1.055 -0.003 0.915 ----- RESID 145 (L): -0.833 -0.208 -0.091 0.637 -0.021 ----- RESID 146 (V): -1.690 -0.118 -0.486 -0.191 0.926 ----- RESID 147 (A): 0.368 0.246 0.640 0.161 0.578 ----- RESID 148 (I): 0.505 -0.264 -0.767 0.864 0.412 ----- RESID 149 (Q): -0.485 -0.177 -0.107 0.594 0.881 ----- RESID 150 (R): 1.337 -0.050 0.173 0.199 -0.113 ----- RESID 151 (I): -1.547 -0.096 1.005 1.526 1.127 ----- RESID 152 (L): -2.432 0.136 -0.367 -1.151 1.175 ----- RESID 153 (E): -0.428 0.073 -0.097 -0.377 -0.416 ----- RESID 154 (V): 1.739 0.020 -1.033 -0.775 0.383 ----- RESID 155 (E): 0.226 -0.307 -1.218 -0.460 0.357 ----- RESID 156 (L): 3.972 0.104 0.762 0.061 0.201 ----- RESID 157 (E): 3.706 -0.304 1.620 2.901 -1.871 ----- RESID 158 (H): 1.263 0.595 -0.851 -1.052 1.101 ----- RESID 159 (H): 12.727 0.520 ----- -1.842 0.187 ----- DATA CS_STAT_INFO N RMS: 3.297 ppm Count: 142 Average Difference: 0.200 +/- 3.302 ppm DATA CS_STAT_INFO HA RMS: 0.417 ppm Count: 157 Average Difference: -0.078 +/- 0.411 ppm DATA CS_STAT_INFO C RMS: 1.129 ppm Count: 142 Average Difference: 0.153 +/- 1.122 ppm DATA CS_STAT_INFO CA RMS: 1.372 ppm Count: 156 Average Difference: -0.026 +/- 1.376 ppm DATA CS_STAT_INFO CB RMS: 1.339 ppm Count: 146 Average Difference: -0.402 +/- 1.282 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.400 4.400 4.539 -0.139 RESID 2 (P): CA 62.400 62.400 62.560 -0.160 RESID 2 (P): CB 32.800 32.800 32.140 0.660 RESID 3 (K): HA 4.480 4.480 4.279 0.201 RESID 3 (K): C 176.600 176.600 176.816 -0.216 RESID 3 (K): CA 55.900 55.900 56.281 -0.381 RESID 3 (K): CB 34.200 34.200 32.428 1.772 RESID 4 (S): N 117.800 117.800 118.778 -0.978 RESID 4 (S): HA 4.220 4.220 4.460 -0.240 RESID 4 (S): C 174.100 174.100 175.227 -1.127 RESID 4 (S): CA 59.700 59.700 57.600 2.100 RESID 4 (S): CB 63.700 63.700 64.151 -0.451 RESID 5 (L): N 124.700 124.700 125.400 -0.700 RESID 5 (L): HA 4.800 4.800 4.323 0.477 RESID 5 (L): C 175.500 175.500 175.127 0.373 RESID 5 (L): CA 54.000 54.000 53.819 0.180 RESID 5 (L): CB 43.200 43.200 39.364 3.836 RESID 6 (T): N 111.200 111.200 113.264 -2.064 RESID 6 (T): HA 5.620 5.620 4.727 0.893 RESID 6 (T): C 174.500 174.500 173.651 0.849 RESID 6 (T): CA 59.700 59.700 59.637 0.063 RESID 6 (T): CB 73.000 73.000 71.037 1.962 RESID 7 (F): N 120.700 120.700 125.704 -5.004 RESID 7 (F): HA 4.750 4.750 4.848 -0.098 RESID 7 (F): C 172.100 172.100 172.993 -0.893 RESID 7 (F): CA 59.300 59.300 57.528 1.772 RESID 7 (F): CB 43.500 43.500 43.218 0.282 RESID 8 (E): N 122.100 122.100 121.700 0.400 RESID 8 (E): HA 5.380 5.380 5.176 0.204 RESID 8 (E): C 172.500 172.500 174.065 -1.565 RESID 8 (E): CA 54.500 54.500 53.842 0.658 RESID 8 (E): CB 33.500 33.500 33.415 0.085 RESID 9 (D): N 117.400 117.400 120.924 -3.524 RESID 9 (D): HA 4.820 4.820 4.781 0.039 RESID 9 (D): C 173.500 173.500 173.978 -0.478 RESID 9 (D): CA 53.100 53.100 52.546 0.554 RESID 9 (D): CB 45.100 45.100 43.880 1.220 RESID 10 (S): N 113.600 113.600 116.564 -2.964 RESID 10 (S): HA 5.990 5.990 5.736 0.254 RESID 10 (S): C 172.600 172.600 173.192 -0.592 RESID 10 (S): CA 57.300 57.300 56.866 0.434 RESID 10 (S): CB 68.100 68.100 66.255 1.845 RESID 11 (I): N 122.700 122.700 122.242 0.458 RESID 11 (I): HA 4.520 4.520 4.412 0.108 RESID 11 (I): C 171.300 171.300 173.571 -2.271 RESID 11 (I): CA 61.000 61.000 60.540 0.460 RESID 11 (I): CB 43.400 43.400 42.151 1.249 RESID 12 (N): N 124.600 124.600 125.908 -1.308 RESID 12 (N): HA 5.280 5.280 4.947 0.333 RESID 12 (N): C 174.700 174.700 174.954 -0.254 RESID 12 (N): CA 52.300 52.300 52.437 -0.137 RESID 12 (N): CB 38.600 38.600 37.899 0.701 RESID 13 (I): N 122.900 122.900 124.769 -1.869 RESID 13 (I): HA 4.450 4.450 4.184 0.266 RESID 13 (I): C 175.300 175.300 175.586 -0.286 RESID 13 (I): CA 60.300 60.300 61.145 -0.845 RESID 13 (I): CB 41.600 41.600 39.085 2.515 RESID 14 (A): N 136.600 136.600 130.830 5.770 RESID 14 (A): HA 4.700 4.700 4.537 0.163 RESID 14 (A): C 175.100 175.100 176.273 -1.173 RESID 14 (A): CA 51.000 51.000 51.115 -0.115 RESID 14 (A): CB 16.300 16.300 17.544 -1.244 RESID 15 (A): N 122.100 122.100 122.402 -0.302 RESID 15 (A): HA 4.760 4.760 4.725 0.035 RESID 15 (A): CA 50.000 50.000 50.501 -0.501 RESID 15 (A): CB 21.100 21.100 20.789 0.311 RESID 16 (P): HA 4.610 4.610 4.599 0.011 RESID 16 (P): C 179.200 179.200 177.599 1.601 RESID 16 (P): CA 62.100 62.100 62.549 -0.449 RESID 16 (P): CB 33.100 33.100 32.962 0.137 RESID 17 (I): N 124.400 124.400 121.411 2.989 RESID 17 (I): HA 3.990 3.990 3.749 0.241 RESID 17 (I): C 175.800 175.800 176.790 -0.990 RESID 17 (I): CA 65.700 65.700 64.583 1.117 RESID 17 (I): CB 38.700 38.700 38.228 0.471 RESID 18 (N): N 117.200 117.200 117.824 -0.624 RESID 18 (N): HA 4.690 4.690 4.339 0.351 RESID 18 (N): C 178.700 178.700 177.863 0.837 RESID 18 (N): CA 55.800 55.800 56.437 -0.637 RESID 18 (N): CB 37.100 37.100 37.730 -0.630 RESID 19 (Q): N 120.300 120.300 119.253 1.047 RESID 19 (Q): HA 4.120 4.120 4.096 0.024 RESID 19 (Q): C 178.500 178.500 178.502 -0.002 RESID 19 (Q): CA 58.300 58.300 58.587 -0.287 RESID 19 (Q): CB 28.300 28.300 28.979 -0.679 RESID 20 (V): N 120.300 120.300 120.147 0.153 RESID 20 (V): HA 3.450 3.450 3.665 -0.215 RESID 20 (V): C 177.500 177.500 177.906 -0.406 RESID 20 (V): CA 66.200 66.200 66.333 -0.133 RESID 20 (V): CB 30.900 30.900 31.223 -0.323 RESID 21 (Y): N 118.800 118.800 120.759 -1.959 RESID 21 (Y): HA 3.580 3.580 3.962 -0.382 RESID 21 (Y): C 177.800 177.800 177.001 0.799 RESID 21 (Y): CA 62.900 62.900 61.975 0.925 RESID 21 (Y): CB 38.400 38.400 38.193 0.207 RESID 22 (A): N 120.400 120.400 121.744 -1.344 RESID 22 (A): HA 3.760 3.760 3.965 -0.204 RESID 22 (A): C 178.000 178.000 179.130 -1.130 RESID 22 (A): CA 54.700 54.700 54.725 -0.025 RESID 22 (A): CB 18.500 18.500 18.370 0.130 RESID 23 (L): N 116.400 116.400 117.370 -0.970 RESID 23 (L): HA 4.230 4.230 4.037 0.193 RESID 23 (L): C 177.200 177.200 178.759 -1.559 RESID 23 (L): CA 58.000 58.000 57.357 0.643 RESID 23 (L): CB 42.400 42.400 42.004 0.396 RESID 24 (V): N 128.600 128.600 118.414 10.186 RESID 24 (V): HA 3.360 3.360 3.543 -0.183 RESID 24 (V): C 175.200 175.200 177.069 -1.869 RESID 24 (V): CA 64.300 64.300 64.831 -0.531 RESID 24 (V): CB 30.800 30.800 31.419 -0.619 RESID 25 (S): N 108.500 108.500 114.111 -5.611 RESID 25 (S): HA 2.520 2.520 3.671 -1.151 RESID 25 (S): CA 58.200 58.200 60.442 -2.242 RESID 25 (S): CB 63.600 63.600 63.001 0.599 RESID 26 (D): HA 4.910 4.910 4.122 0.788 RESID 26 (D): C 175.500 175.500 175.981 -0.481 RESID 26 (D): CA 51.200 51.200 56.797 -5.597 RESID 26 (D): CB 38.100 38.100 40.317 -2.217 RESID 27 (I): N 123.500 123.500 123.350 0.150 RESID 27 (I): HA 3.390 3.390 3.830 -0.440 RESID 27 (I): C 178.900 178.900 176.378 2.522 RESID 27 (I): CA 61.700 61.700 62.737 -1.037 RESID 27 (I): CB 36.600 36.600 36.704 -0.104 RESID 28 (T): N 112.500 112.500 117.904 -5.404 RESID 28 (T): HA 4.350 4.350 3.919 0.431 RESID 28 (T): C 176.500 176.500 174.665 1.835 RESID 28 (T): CA 64.000 64.000 63.879 0.121 RESID 28 (T): CB 68.600 68.600 67.285 1.315 RESID 29 (R): N 121.100 121.100 122.018 -0.918 RESID 29 (R): HA 4.280 4.280 4.341 -0.061 RESID 29 (R): CA 56.200 56.200 57.466 -1.266 RESID 29 (R): CB 30.600 30.600 31.471 -0.871 RESID 30 (T): HA 5.870 5.870 4.577 1.293 RESID 30 (T): C 174.000 174.000 172.840 1.160 RESID 30 (T): CA 66.000 66.000 60.721 5.279 RESID 30 (T): CB 69.400 69.400 70.272 -0.872 RESID 31 (G): N 106.200 106.200 108.558 -2.358 RESID 31 (G): C 175.200 175.200 174.562 0.638 RESID 31 (G): CA 46.200 46.200 45.429 0.771 RESID 32 (E): N 118.400 118.400 120.153 -1.753 RESID 32 (E): HA 3.970 3.970 4.359 -0.389 RESID 32 (E): C 177.500 177.500 177.291 0.209 RESID 32 (E): CA 58.800 58.800 57.410 1.391 RESID 32 (E): CB 29.800 29.800 30.373 -0.573 RESID 33 (W): N 113.200 113.200 120.297 -7.097 RESID 33 (W): HA 4.940 4.940 4.615 0.325 RESID 33 (W): C 175.300 175.300 177.197 -1.897 RESID 33 (W): CA 56.400 56.400 58.552 -2.152 RESID 33 (W): CB 30.600 30.600 30.011 0.589 RESID 34 (S): N 118.600 118.600 115.205 3.395 RESID 34 (S): HA 4.930 4.930 4.974 -0.044 RESID 34 (S): CA 54.700 54.700 55.699 -0.999 RESID 34 (S): CB 63.000 63.000 63.773 -0.773 RESID 35 (P): HA 4.460 4.460 4.580 -0.120 RESID 35 (P): C 177.100 177.100 175.695 1.405 RESID 35 (P): CA 64.500 64.500 62.821 1.679 RESID 35 (P): CB 32.300 32.300 29.911 2.389 RESID 36 (V): N 113.900 113.900 112.355 1.545 RESID 36 (V): HA 4.100 4.100 4.588 -0.488 RESID 36 (V): C 174.200 174.200 175.530 -1.330 RESID 36 (V): CA 62.900 62.900 61.323 1.577 RESID 36 (V): CB 32.500 32.500 33.086 -0.586 RESID 37 (C): N 121.000 121.000 121.307 -0.307 RESID 37 (C): HA 4.460 4.460 4.889 -0.429 RESID 37 (C): C 173.600 173.600 174.639 -1.039 RESID 37 (C): CA 58.500 58.500 57.609 0.891 RESID 37 (C): CB 27.000 27.000 29.404 -2.404 RESID 38 (E): N 129.300 129.300 128.811 0.489 RESID 38 (E): HA 4.140 4.140 4.187 -0.047 RESID 38 (E): C 176.500 176.500 175.782 0.718 RESID 38 (E): CA 57.900 57.900 58.078 -0.178 RESID 38 (E): CB 31.800 31.800 30.570 1.230 RESID 39 (K): N 117.100 117.100 116.658 0.442 RESID 39 (K): HA 4.470 4.470 4.422 0.048 RESID 39 (K): C 173.600 173.600 174.067 -0.467 RESID 39 (K): CA 55.800 55.800 56.657 -0.857 RESID 39 (K): CB 36.500 36.500 34.788 1.712 RESID 40 (C): N 125.100 125.100 121.744 3.356 RESID 40 (C): HA 5.410 5.410 5.103 0.307 RESID 40 (C): C 173.000 173.000 173.285 -0.285 RESID 40 (C): CA 57.100 57.100 57.984 -0.884 RESID 40 (C): CB 30.100 30.100 31.172 -1.072 RESID 41 (W): N 124.300 124.300 126.424 -2.124 RESID 41 (W): HA 4.830 4.830 4.240 0.590 RESID 41 (W): C 174.100 174.100 173.626 0.474 RESID 41 (W): CA 56.300 56.300 56.525 -0.225 RESID 41 (W): CB 32.400 32.400 32.547 -0.147 RESID 42 (W): N 123.700 123.700 126.381 -2.681 RESID 42 (W): HA 4.830 4.830 5.114 -0.284 RESID 42 (W): C 178.200 178.200 174.447 3.753 RESID 42 (W): CA 57.000 57.000 55.228 1.772 RESID 42 (W): CB 31.600 31.600 31.212 0.388 RESID 43 (D): N 124.400 124.400 121.705 2.695 RESID 43 (D): HA 4.680 4.680 4.687 -0.007 RESID 43 (D): C 176.300 176.300 177.388 -1.088 RESID 43 (D): CA 56.300 56.300 56.906 -0.606 RESID 43 (D): CB 40.300 40.300 42.022 -1.722 RESID 44 (E): N 119.400 119.400 118.982 0.418 RESID 44 (E): HA 4.270 4.270 4.293 -0.023 RESID 44 (E): C 176.500 176.500 178.163 -1.663 RESID 44 (E): CA 57.600 57.600 57.888 -0.288 RESID 44 (E): CB 30.200 30.200 29.075 1.125 RESID 45 (D): N 118.300 118.300 120.440 -2.140 RESID 45 (D): HA 4.480 4.480 4.443 0.037 RESID 45 (D): C 175.900 175.900 177.211 -1.311 RESID 45 (D): CA 56.000 56.000 56.484 -0.484 RESID 45 (D): CB 40.200 40.200 40.573 -0.373 RESID 46 (E): N 118.200 118.200 117.739 0.461 RESID 46 (E): HA 4.460 4.460 4.202 0.258 RESID 46 (E): C 175.200 175.200 177.148 -1.948 RESID 46 (E): CA 56.600 56.600 56.839 -0.239 RESID 46 (E): CB 30.800 30.800 30.140 0.659 RESID 47 (G): N 106.400 106.400 107.780 -1.380 RESID 47 (G): CA 43.600 43.600 43.685 -0.085 RESID 48 (P): HA 4.590 4.590 4.546 0.044 RESID 48 (P): C 173.400 173.400 175.752 -2.352 RESID 48 (P): CA 63.100 63.100 62.222 0.878 RESID 48 (P): CB 29.100 29.100 30.820 -1.720 RESID 49 (V): N 121.900 121.900 116.505 5.395 RESID 49 (V): HA 4.610 4.610 4.617 -0.007 RESID 49 (V): C 175.100 175.100 175.114 -0.014 RESID 49 (V): CA 59.300 59.300 58.055 1.245 RESID 49 (V): CB 35.500 35.500 34.195 1.305 RESID 50 (V): N 121.700 121.700 121.405 0.295 RESID 50 (V): HA 3.300 3.300 3.925 -0.625 RESID 50 (V): C 177.400 177.400 176.924 0.476 RESID 50 (V): CA 66.200 66.200 64.166 2.034 RESID 50 (V): CB 31.300 31.300 30.489 0.811 RESID 51 (G): N 115.800 115.800 116.459 -0.659 RESID 51 (G): C 174.200 174.200 173.645 0.555 RESID 51 (G): CA 44.600 44.600 44.535 0.065 RESID 52 (A): N 123.000 123.000 125.086 -2.086 RESID 52 (A): HA 4.550 4.550 4.170 0.380 RESID 52 (A): C 177.300 177.300 176.131 1.169 RESID 52 (A): CA 52.800 52.800 52.435 0.365 RESID 52 (A): CB 23.100 23.100 19.671 3.429 RESID 53 (H): N 115.900 115.900 120.750 -4.850 RESID 53 (H): HA 6.020 6.020 5.451 0.569 RESID 53 (H): C 174.200 174.200 174.521 -0.321 RESID 53 (H): CA 55.200 55.200 54.709 0.491 RESID 53 (H): CB 32.100 32.100 32.176 -0.076 RESID 54 (F): N 115.800 115.800 120.717 -4.917 RESID 54 (F): HA 5.150 5.150 4.993 0.157 RESID 54 (F): C 172.600 172.600 175.169 -2.569 RESID 54 (F): CA 55.500 55.500 56.865 -1.365 RESID 54 (F): CB 41.700 41.700 40.220 1.480 RESID 55 (T): N 118.300 118.300 122.194 -3.894 RESID 55 (T): HA 4.770 4.770 4.514 0.256 RESID 55 (T): C 171.800 171.800 173.882 -2.082 RESID 55 (T): CA 61.000 61.000 63.411 -2.411 RESID 55 (T): CB 70.200 70.200 68.677 1.523 RESID 56 (G): N 110.500 110.500 113.548 -3.048 RESID 56 (G): C 171.100 171.100 172.270 -1.170 RESID 56 (G): CA 44.300 44.300 44.841 -0.541 RESID 57 (R): N 123.800 123.800 126.727 -2.927 RESID 57 (R): HA 4.660 4.660 4.587 0.073 RESID 57 (R): C 172.900 172.900 174.755 -1.855 RESID 57 (R): CA 55.300 55.300 55.749 -0.449 RESID 57 (R): CB 32.500 32.500 31.435 1.065 RESID 58 (N): N 127.200 127.200 124.858 2.342 RESID 58 (N): HA 5.060 5.060 4.918 0.142 RESID 58 (N): C 173.100 173.100 173.041 0.059 RESID 58 (N): CA 51.900 51.900 51.842 0.058 RESID 58 (N): CB 38.800 38.800 41.127 -2.327 RESID 59 (V): N 121.400 121.400 124.213 -2.813 RESID 59 (V): HA 4.680 4.680 4.027 0.653 RESID 59 (V): C 175.100 175.100 174.216 0.884 RESID 59 (V): CA 62.400 62.400 60.124 2.276 RESID 59 (V): CB 35.800 35.800 34.102 1.698 RESID 60 (T): N 118.000 118.000 118.423 -0.423 RESID 60 (T): HA 5.000 5.000 4.872 0.128 RESID 60 (T): CA 58.900 58.900 58.535 0.365 RESID 60 (T): CB 70.200 70.200 69.598 0.602 RESID 61 (P): HA 4.280 4.280 4.356 -0.076 RESID 61 (P): C 177.700 177.700 176.798 0.902 RESID 61 (P): CA 65.500 65.500 64.930 0.570 RESID 61 (P): CB 31.800 31.800 31.836 -0.036 RESID 62 (E): N 111.700 111.700 118.403 -6.703 RESID 62 (E): HA 4.280 4.280 4.419 -0.139 RESID 62 (E): C 176.500 176.500 176.858 -0.358 RESID 62 (E): CA 57.600 57.600 57.169 0.431 RESID 62 (E): CB 31.000 31.000 30.215 0.785 RESID 63 (R): N 118.000 118.000 117.465 0.535 RESID 63 (R): HA 4.690 4.690 4.734 -0.044 RESID 63 (R): C 174.000 174.000 174.401 -0.401 RESID 63 (R): CA 56.700 56.700 54.852 1.848 RESID 63 (R): CB 33.700 33.700 34.028 -0.328 RESID 64 (T): N 120.700 120.700 117.860 2.840 RESID 64 (T): HA 5.780 5.780 4.672 1.108 RESID 64 (T): C 174.000 174.000 173.999 0.001 RESID 64 (T): CA 61.600 61.600 61.990 -0.390 RESID 64 (T): CB 71.700 71.700 69.085 2.615 RESID 65 (W): N 128.000 128.000 126.258 1.742 RESID 65 (W): HA 5.170 5.170 5.122 0.048 RESID 65 (W): C 172.800 172.800 174.014 -1.214 RESID 65 (W): CA 57.300 57.300 54.593 2.707 RESID 65 (W): CB 32.900 32.900 30.740 2.160 RESID 66 (E): N 120.800 120.800 126.056 -5.256 RESID 66 (E): HA 5.590 5.590 4.512 1.078 RESID 66 (E): C 177.300 177.300 176.177 1.123 RESID 66 (E): CA 54.200 54.200 55.862 -1.662 RESID 66 (E): CB 32.700 32.700 30.697 2.003 RESID 67 (T): N 113.700 113.700 120.198 -6.498 RESID 67 (T): HA 4.750 4.750 4.797 -0.047 RESID 67 (T): C 173.300 173.300 174.337 -1.037 RESID 67 (T): CA 59.500 59.500 61.275 -1.774 RESID 67 (T): CB 71.500 71.500 70.037 1.463 RESID 68 (R): N 125.300 125.300 128.800 -3.500 RESID 68 (R): HA 4.860 4.860 5.095 -0.235 RESID 68 (R): C 175.700 175.700 175.788 -0.088 RESID 68 (R): CA 55.000 55.000 55.422 -0.422 RESID 68 (R): CB 31.700 31.700 30.286 1.414 RESID 69 (S): N 122.000 122.000 120.341 1.659 RESID 69 (S): HA 5.570 5.570 4.967 0.603 RESID 69 (S): C 172.200 172.200 173.375 -1.175 RESID 69 (S): CA 58.000 58.000 58.392 -0.392 RESID 69 (S): CB 66.700 66.700 65.425 1.275 RESID 70 (E): N 121.900 121.900 125.392 -3.492 RESID 70 (E): HA 5.200 5.200 4.971 0.229 RESID 70 (E): C 176.000 176.000 175.587 0.413 RESID 70 (E): CA 53.600 53.600 54.408 -0.808 RESID 70 (E): CB 34.700 34.700 32.799 1.901 RESID 71 (V): N 126.600 126.600 125.635 0.965 RESID 71 (V): HA 4.250 4.250 4.152 0.098 RESID 71 (V): C 177.600 177.600 176.837 0.763 RESID 71 (V): CA 64.800 64.800 63.937 0.863 RESID 71 (V): CB 32.200 32.200 31.002 1.198 RESID 72 (I): N 123.200 123.200 124.361 -1.161 RESID 72 (I): HA 4.730 4.730 4.463 0.267 RESID 72 (I): C 175.200 175.200 175.786 -0.586 RESID 72 (I): CA 62.000 62.000 61.567 0.433 RESID 72 (I): CB 39.600 39.600 39.273 0.327 RESID 73 (V): N 121.700 121.700 119.384 2.316 RESID 73 (V): HA 4.200 4.200 4.424 -0.224 RESID 73 (V): C 172.000 172.000 173.230 -1.230 RESID 73 (V): CA 62.100 62.100 61.284 0.816 RESID 73 (V): CB 34.700 34.700 35.058 -0.358 RESID 74 (A): N 131.100 131.100 130.228 0.872 RESID 74 (A): HA 5.320 5.320 4.911 0.409 RESID 74 (A): C 174.900 174.900 176.611 -1.711 RESID 74 (A): CA 52.700 52.700 51.443 1.257 RESID 74 (A): CB 18.300 18.300 20.564 -2.264 RESID 75 (E): N 126.100 126.100 125.687 0.413 RESID 75 (E): HA 4.970 4.970 4.831 0.139 RESID 75 (E): CA 52.100 52.100 53.074 -0.974 RESID 75 (E): CB 31.300 31.300 30.051 1.249 RESID 76 (P): HA 2.620 2.620 4.257 -1.637 RESID 76 (P): CA 63.900 63.900 64.396 -0.496 RESID 76 (P): CB 31.900 31.900 32.323 -0.423 RESID 77 (N): HA 3.760 3.760 4.091 -0.331 RESID 77 (N): C 172.700 172.700 173.751 -1.051 RESID 77 (N): CA 55.100 55.100 53.585 1.515 RESID 77 (N): CB 36.900 36.900 38.374 -1.474 RESID 78 (R): N 115.300 115.300 123.192 -7.892 RESID 78 (R): HA 4.900 4.900 4.323 0.577 RESID 78 (R): C 176.000 176.000 173.989 2.011 RESID 78 (R): CA 58.300 58.300 57.371 0.929 RESID 78 (R): CB 34.000 34.000 31.337 2.663 RESID 79 (C): N 117.700 117.700 116.875 0.825 RESID 79 (C): HA 5.670 5.670 5.461 0.209 RESID 79 (C): C 172.200 172.200 172.394 -0.194 RESID 79 (C): CA 58.200 58.200 58.313 -0.113 RESID 79 (C): CB 29.500 29.500 30.895 -1.395 RESID 80 (F): N 129.500 129.500 126.379 3.121 RESID 80 (F): HA 5.520 5.520 5.142 0.378 RESID 80 (F): C 173.400 173.400 173.705 -0.305 RESID 80 (F): CA 57.900 57.900 56.660 1.240 RESID 80 (F): CB 43.800 43.800 42.416 1.384 RESID 81 (G): N 114.500 114.500 115.449 -0.949 RESID 81 (G): C 171.900 171.900 172.124 -0.224 RESID 81 (G): CA 46.600 46.600 44.162 2.438 RESID 82 (W): N 121.700 121.700 122.327 -0.627 RESID 82 (W): HA 5.790 5.790 5.387 0.403 RESID 82 (W): C 171.500 171.500 173.569 -2.069 RESID 82 (W): CA 57.400 57.400 53.686 3.714 RESID 82 (W): CB 33.900 33.900 31.010 2.890 RESID 83 (S): N 113.600 113.600 118.607 -5.007 RESID 83 (S): HA 5.680 5.680 5.171 0.509 RESID 83 (S): C 174.500 174.500 174.191 0.309 RESID 83 (S): CA 54.800 54.800 55.982 -1.182 RESID 83 (S): CB 66.700 66.700 63.868 2.832 RESID 84 (V): N 125.400 125.400 129.534 -4.134 RESID 84 (V): HA 4.850 4.850 4.079 0.771 RESID 84 (V): C 176.500 176.500 175.781 0.719 RESID 84 (V): CA 61.400 61.400 63.409 -2.009 RESID 84 (V): CB 34.600 34.600 31.933 2.667 RESID 85 (T): N 120.300 120.300 118.362 1.938 RESID 85 (T): HA 3.720 3.720 4.003 -0.283 RESID 85 (T): C 173.500 173.500 174.147 -0.647 RESID 85 (T): CA 62.900 62.900 63.928 -1.028 RESID 85 (T): CB 66.600 66.600 68.762 -2.162 RESID 86 (D): N 119.000 119.000 120.911 -1.911 RESID 86 (D): HA 4.220 4.220 4.390 -0.170 RESID 86 (D): C 177.100 177.100 176.536 0.564 RESID 86 (D): CA 54.700 54.700 54.283 0.417 RESID 86 (D): CB 39.700 39.700 38.596 1.104 RESID 87 (G): N 103.400 103.400 112.351 -8.951 RESID 87 (G): C 175.000 175.000 174.156 0.844 RESID 87 (G): CA 45.600 45.600 45.786 -0.186 RESID 88 (N): N 122.300 122.300 118.399 3.901 RESID 88 (N): HA 4.110 4.110 4.690 -0.580 RESID 88 (N): C 174.500 174.500 174.494 0.006 RESID 88 (N): CA 55.600 55.600 54.102 1.498 RESID 88 (N): CB 38.200 38.200 40.547 -2.347 RESID 89 (V): N 115.700 115.700 119.779 -4.079 RESID 89 (V): HA 4.830 4.830 4.116 0.714 RESID 89 (V): C 174.700 174.700 174.347 0.353 RESID 89 (V): CA 59.600 59.600 61.408 -1.808 RESID 89 (V): CB 37.000 37.000 33.348 3.652 RESID 90 (K): N 123.600 123.600 124.475 -0.875 RESID 90 (K): HA 5.010 5.010 4.577 0.433 RESID 90 (K): C 174.100 174.100 175.300 -1.200 RESID 90 (K): CA 54.900 54.900 55.427 -0.527 RESID 90 (K): CB 36.300 36.300 34.984 1.316 RESID 91 (W): N 124.600 124.600 124.919 -0.319 RESID 91 (W): HA 5.100 5.100 5.190 -0.090 RESID 91 (W): C 174.600 174.600 175.675 -1.075 RESID 91 (W): CA 54.900 54.900 56.139 -1.239 RESID 91 (W): CB 30.800 30.800 30.971 -0.171 RESID 92 (I): N 118.000 118.000 123.829 -5.829 RESID 92 (I): HA 4.560 4.560 4.607 -0.047 RESID 92 (I): C 176.300 176.300 174.635 1.665 RESID 92 (I): CA 60.800 60.800 60.683 0.117 RESID 92 (I): CB 42.100 42.100 39.066 3.034 RESID 93 (Y): N 127.700 127.700 128.419 -0.719 RESID 93 (Y): HA 5.850 5.850 5.104 0.746 RESID 93 (Y): C 175.300 175.300 175.508 -0.208 RESID 93 (Y): CA 57.100 57.100 56.798 0.302 RESID 93 (Y): CB 40.800 40.800 38.945 1.855 RESID 94 (S): N 117.900 117.900 120.101 -2.201 RESID 94 (S): HA 5.510 5.510 4.873 0.637 RESID 94 (S): C 172.700 172.700 173.712 -1.012 RESID 94 (S): CA 57.300 57.300 58.689 -1.389 RESID 94 (S): CB 65.600 65.600 64.567 1.033 RESID 95 (M): N 119.600 119.600 125.047 -5.447 RESID 95 (M): HA 5.840 5.840 4.974 0.866 RESID 95 (M): C 173.800 173.800 175.238 -1.438 RESID 95 (M): CA 54.200 54.200 54.198 0.002 RESID 95 (M): CB 37.400 37.400 34.214 3.186 RESID 96 (E): N 119.100 119.100 123.961 -4.861 RESID 96 (E): HA 4.970 4.970 4.838 0.132 RESID 96 (E): CA 52.900 52.900 52.798 0.102 RESID 96 (E): CB 33.000 33.000 29.535 3.465 RESID 97 (P): HA 4.820 4.820 4.443 0.377 RESID 97 (P): C 176.300 176.300 176.132 0.168 RESID 97 (P): CA 63.100 63.100 62.812 0.288 RESID 97 (P): CB 32.700 32.700 31.552 1.149 RESID 98 (L): N 122.900 122.900 126.846 -3.946 RESID 98 (L): HA 4.530 4.530 4.575 -0.045 RESID 98 (L): C 176.200 176.200 177.077 -0.877 RESID 98 (L): CA 54.200 54.200 53.042 1.158 RESID 98 (L): CB 44.100 44.100 43.830 0.271 RESID 99 (E): N 124.700 124.700 118.652 6.048 RESID 99 (E): HA 3.860 3.860 4.259 -0.399 RESID 99 (E): C 176.900 176.900 176.942 -0.042 RESID 99 (E): CA 59.500 59.500 57.627 1.873 RESID 99 (E): CB 28.000 28.000 30.078 -2.078 RESID 100 (E): N 118.200 118.200 118.566 -0.366 RESID 100 (E): HA 4.430 4.430 4.338 0.092 RESID 100 (E): C 176.200 176.200 176.687 -0.487 RESID 100 (E): CA 56.400 56.400 56.476 -0.076 RESID 100 (E): CB 29.900 29.900 30.288 -0.388 RESID 101 (G): N 110.100 110.100 106.698 3.402 RESID 101 (G): C 174.100 174.100 172.610 1.490 RESID 101 (G): CA 45.000 45.000 44.905 0.095 RESID 102 (T): N 120.200 120.200 116.862 3.338 RESID 102 (T): HA 4.850 4.850 5.136 -0.286 RESID 102 (T): C 172.700 172.700 173.525 -0.825 RESID 102 (T): CA 63.700 63.700 62.272 1.428 RESID 102 (T): CB 73.600 73.600 72.389 1.211 RESID 103 (V): N 125.600 125.600 127.899 -2.299 RESID 103 (V): HA 4.910 4.910 4.477 0.433 RESID 103 (V): C 175.000 175.000 175.411 -0.411 RESID 103 (V): CA 61.300 61.300 62.217 -0.917 RESID 103 (V): CB 32.700 32.700 31.723 0.978 RESID 104 (L): N 133.900 133.900 131.337 2.563 RESID 104 (L): HA 5.140 5.140 4.824 0.316 RESID 104 (L): C 173.800 173.800 175.722 -1.922 RESID 104 (L): CA 53.300 53.300 54.393 -1.093 RESID 104 (L): CB 46.100 46.100 41.892 4.208 RESID 105 (T): N 124.400 124.400 124.754 -0.354 RESID 105 (T): HA 5.210 5.210 4.948 0.262 RESID 105 (T): C 173.500 173.500 173.508 -0.008 RESID 105 (T): CA 61.500 61.500 61.838 -0.338 RESID 105 (T): CB 71.100 71.100 69.691 1.409 RESID 106 (E): N 126.900 126.900 128.215 -1.315 RESID 106 (E): HA 5.360 5.360 4.842 0.518 RESID 106 (E): C 173.400 173.400 175.780 -2.380 RESID 106 (E): CA 54.400 54.400 54.175 0.225 RESID 106 (E): CB 32.000 32.000 31.333 0.667 RESID 107 (S): N 120.800 120.800 115.927 4.873 RESID 107 (S): HA 5.470 5.470 4.663 0.807 RESID 107 (S): C 171.600 171.600 172.889 -1.289 RESID 107 (S): CA 56.000 56.000 57.658 -1.658 RESID 107 (S): CB 66.700 66.700 64.629 2.071 RESID 108 (W): N 124.600 124.600 129.382 -4.782 RESID 108 (W): HA 4.680 4.680 4.506 0.174 RESID 108 (W): C 175.000 175.000 174.395 0.605 RESID 108 (W): CA 55.900 55.900 55.324 0.576 RESID 108 (W): CB 33.600 33.600 30.448 3.152 RESID 109 (E): N 127.200 127.200 129.392 -2.192 RESID 109 (E): HA 4.500 4.500 4.214 0.286 RESID 109 (E): C 172.300 172.300 174.548 -2.248 RESID 109 (E): CA 54.100 54.100 54.157 -0.058 RESID 109 (E): CB 32.900 32.900 31.437 1.463 RESID 110 (F): N 129.400 129.400 128.774 0.626 RESID 110 (F): HA 4.690 4.690 4.685 0.005 RESID 110 (F): C 177.100 177.100 174.509 2.591 RESID 110 (F): CA 54.000 54.000 56.927 -2.927 RESID 110 (F): CB 38.500 38.500 39.489 -0.989 RESID 111 (T): N 117.800 117.800 120.069 -2.269 RESID 111 (T): HA 4.510 4.510 4.587 -0.077 RESID 111 (T): CA 61.800 61.800 59.529 2.272 RESID 111 (T): CB 66.100 66.100 68.676 -2.576 RESID 113 (K): HA 3.990 3.990 4.511 -0.521 RESID 113 (K): C 179.200 179.200 178.332 0.868 RESID 114 (G): N 110.100 110.100 108.473 1.627 RESID 114 (G): CA 47.100 47.100 47.408 -0.308 RESID 115 (Q): N 121.100 121.100 119.298 1.802 RESID 115 (Q): HA 4.010 4.010 4.488 -0.478 RESID 115 (Q): C 178.000 178.000 177.769 0.231 RESID 115 (Q): CA 59.900 59.900 58.609 1.291 RESID 115 (Q): CB 29.400 29.400 28.449 0.951 RESID 116 (R): HA 4.140 4.140 4.198 -0.058 RESID 116 (R): C 177.900 177.900 177.977 -0.077 RESID 116 (R): CA 59.500 59.500 59.124 0.376 RESID 116 (R): CB 30.000 30.000 29.594 0.406 RESID 117 (F): N 120.800 120.800 119.775 1.025 RESID 117 (F): HA 4.470 4.470 4.248 0.222 RESID 117 (F): C 178.100 178.100 177.363 0.737 RESID 117 (F): CA 61.200 61.200 61.163 0.037 RESID 117 (F): CB 39.000 39.000 38.928 0.072 RESID 118 (F): N 119.600 119.600 117.754 1.846 RESID 118 (F): HA 4.230 4.230 4.174 0.056 RESID 118 (F): C 178.500 178.500 177.909 0.591 RESID 118 (F): CA 62.300 62.300 62.815 -0.515 RESID 118 (F): CB 39.200 39.200 38.634 0.566 RESID 119 (H): N 120.900 120.900 119.507 1.393 RESID 119 (H): HA 4.620 4.620 4.804 -0.184 RESID 119 (H): C 178.500 178.500 177.168 1.332 RESID 119 (H): CA 59.900 59.900 59.415 0.485 RESID 119 (H): CB 29.700 29.700 30.292 -0.592 RESID 120 (D): N 120.400 120.400 119.849 0.551 RESID 120 (D): HA 4.330 4.330 4.419 -0.089 RESID 120 (D): C 177.500 177.500 177.867 -0.367 RESID 120 (D): CA 57.200 57.200 56.673 0.527 RESID 120 (D): CB 40.500 40.500 41.135 -0.635 RESID 121 (K): N 118.100 118.100 117.001 1.099 RESID 121 (K): HA 3.810 3.810 3.863 -0.053 RESID 121 (K): C 178.200 178.200 176.741 1.459 RESID 121 (K): CA 58.100 58.100 57.306 0.794 RESID 121 (K): CB 33.200 33.200 32.941 0.259 RESID 122 (F): N 112.800 112.800 119.208 -6.408 RESID 122 (F): HA 4.680 4.680 4.667 0.013 RESID 122 (F): C 177.600 177.600 175.931 1.669 RESID 122 (F): CA 58.100 58.100 56.207 1.893 RESID 122 (F): CB 40.000 40.000 39.360 0.640 RESID 123 (G): N 112.200 112.200 111.129 1.071 RESID 123 (G): CA 47.300 47.300 47.201 0.099 RESID 124 (D): HA 4.580 4.580 4.530 0.050 RESID 124 (D): C 177.700 177.700 178.574 -0.874 RESID 124 (D): CA 56.800 56.800 56.149 0.651 RESID 124 (D): CB 40.100 40.100 40.596 -0.496 RESID 125 (K): N 118.400 118.400 119.426 -1.026 RESID 125 (K): HA 4.670 4.670 4.336 0.334 RESID 125 (K): C 177.100 177.100 178.124 -1.024 RESID 125 (K): CA 56.000 56.000 56.748 -0.748 RESID 125 (K): CB 32.300 32.300 32.060 0.240 RESID 126 (S): N 116.600 116.600 115.991 0.609 RESID 126 (S): HA 3.830 3.830 4.302 -0.472 RESID 126 (S): C 175.700 175.700 175.915 -0.215 RESID 126 (S): CA 62.700 62.700 61.832 0.868 RESID 126 (S): CB 63.000 63.000 62.554 0.446 RESID 127 (I): N 122.300 122.300 122.399 -0.099 RESID 127 (I): HA 3.810 3.810 3.799 0.011 RESID 127 (I): C 178.500 178.500 177.896 0.604 RESID 127 (I): CA 65.000 65.000 64.506 0.494 RESID 127 (I): CB 36.800 36.800 37.566 -0.766 RESID 128 (E): N 120.500 120.500 119.594 0.906 RESID 128 (E): HA 4.100 4.100 4.037 0.063 RESID 128 (E): C 179.400 179.400 179.054 0.346 RESID 128 (E): CA 59.300 59.300 59.362 -0.062 RESID 128 (E): CB 29.700 29.700 28.896 0.804 RESID 129 (E): N 118.800 118.800 119.275 -0.475 RESID 129 (E): HA 3.910 3.910 3.929 -0.019 RESID 129 (E): C 179.900 179.900 179.097 0.803 RESID 129 (E): CA 59.000 59.000 59.010 -0.010 RESID 129 (E): CB 29.200 29.200 29.311 -0.111 RESID 130 (I): N 122.700 122.700 115.578 7.122 RESID 130 (I): HA 3.480 3.480 3.693 -0.213 RESID 130 (I): C 177.600 177.600 177.688 -0.088 RESID 130 (I): CA 66.400 66.400 63.715 2.685 RESID 130 (I): CB 38.300 38.300 37.420 0.879 RESID 131 (E): N 120.100 120.100 121.550 -1.450 RESID 131 (E): HA 4.390 4.390 3.916 0.474 RESID 131 (E): C 178.800 178.800 178.560 0.240 RESID 131 (E): CA 58.600 58.600 59.832 -1.232 RESID 131 (E): CB 28.900 28.900 29.542 -0.642 RESID 132 (K): N 118.300 118.300 118.391 -0.091 RESID 132 (K): HA 3.960 3.960 4.002 -0.042 RESID 132 (K): C 180.400 180.400 179.281 1.119 RESID 132 (K): CA 60.300 60.300 59.059 1.241 RESID 132 (K): CB 32.700 32.700 31.977 0.723 RESID 133 (R): N 118.400 118.400 118.968 -0.568 RESID 133 (R): HA 4.060 4.060 4.036 0.024 RESID 133 (R): C 178.600 178.600 178.594 0.006 RESID 133 (R): CA 58.000 58.000 57.999 0.001 RESID 133 (R): CB 29.400 29.400 29.359 0.041 RESID 134 (R): N 122.500 122.500 120.934 1.566 RESID 134 (R): HA 3.610 3.610 4.267 -0.657 RESID 134 (R): C 177.600 177.600 178.655 -1.055 RESID 134 (R): CA 59.400 59.400 59.420 -0.020 RESID 134 (R): CB 31.000 31.000 30.046 0.954 RESID 135 (L): N 118.200 118.200 118.918 -0.718 RESID 135 (L): HA 3.810 3.810 4.015 -0.205 RESID 135 (L): C 179.700 179.700 179.089 0.611 RESID 135 (L): CA 57.700 57.700 57.715 -0.015 RESID 135 (L): CB 41.400 41.400 41.670 -0.270 RESID 136 (A): N 120.400 120.400 121.022 -0.622 RESID 136 (A): HA 4.030 4.030 3.912 0.118 RESID 136 (A): C 180.500 180.500 179.371 1.129 RESID 136 (A): CA 54.700 54.700 54.942 -0.242 RESID 136 (A): CB 18.100 18.100 17.948 0.152 RESID 137 (A): N 123.200 123.200 120.969 2.231 RESID 137 (A): HA 3.900 3.900 3.760 0.140 RESID 137 (A): C 178.700 178.700 179.015 -0.315 RESID 137 (A): CA 55.300 55.300 54.661 0.639 RESID 137 (A): CB 15.800 15.800 18.087 -2.287 RESID 138 (I): N 115.400 115.400 117.103 -1.703 RESID 138 (I): HA 2.830 2.830 3.285 -0.455 RESID 138 (I): C 177.800 177.800 177.687 0.113 RESID 138 (I): CA 64.200 64.200 64.169 0.030 RESID 138 (I): CB 37.400 37.400 37.518 -0.118 RESID 139 (T): N 109.500 109.500 114.567 -5.067 RESID 139 (T): HA 4.150 4.150 4.280 -0.130 RESID 139 (T): C 177.300 177.300 176.804 0.496 RESID 139 (T): CA 64.000 64.000 65.740 -1.740 RESID 139 (T): CB 69.600 69.600 68.954 0.646 RESID 140 (G): N 110.800 110.800 110.352 0.448 RESID 140 (G): C 176.700 176.700 175.909 0.791 RESID 140 (G): CA 46.800 46.800 46.524 0.276 RESID 141 (I): N 122.700 122.700 123.217 -0.517 RESID 141 (I): HA 4.160 4.160 4.066 0.094 RESID 141 (I): CA 68.300 68.300 66.573 1.727 RESID 141 (I): CB 36.300 36.300 36.184 0.117 RESID 142 (P): HA 4.350 4.350 4.534 -0.184 RESID 142 (P): C 179.300 179.300 179.287 0.013 RESID 142 (P): CA 66.700 66.700 65.806 0.894 RESID 142 (P): CB 31.200 31.200 31.165 0.035 RESID 143 (E): N 113.900 113.900 118.205 -4.305 RESID 143 (E): HA 4.170 4.170 4.080 0.090 RESID 143 (E): C 179.600 179.600 179.023 0.577 RESID 143 (E): CA 59.300 59.300 59.654 -0.354 RESID 143 (E): CB 30.000 30.000 28.992 1.008 RESID 144 (T): N 119.900 119.900 117.458 2.442 RESID 144 (T): HA 4.290 4.290 4.097 0.193 RESID 144 (T): C 175.800 175.800 176.637 -0.837 RESID 144 (T): CA 67.000 67.000 66.018 0.982 RESID 144 (T): CB 69.500 69.500 68.554 0.946 RESID 145 (L): N 120.300 120.300 121.619 -1.319 RESID 145 (L): HA 3.910 3.910 4.127 -0.217 RESID 145 (L): C 178.700 178.700 178.784 -0.084 RESID 145 (L): CA 58.600 58.600 57.952 0.648 RESID 145 (L): CB 40.500 40.500 40.723 -0.223 RESID 146 (V): N 117.600 117.600 118.147 -0.547 RESID 146 (V): HA 3.680 3.680 3.780 -0.100 RESID 146 (V): C 177.700 177.700 178.385 -0.685 RESID 146 (V): CA 66.100 66.100 65.550 0.550 RESID 146 (V): CB 32.000 32.000 30.524 1.476 RESID 147 (A): N 123.600 123.600 123.816 -0.216 RESID 147 (A): HA 4.230 4.230 3.995 0.235 RESID 147 (A): C 180.400 180.400 179.730 0.670 RESID 147 (A): CA 55.600 55.600 55.489 0.112 RESID 147 (A): CB 18.800 18.800 18.129 0.671 RESID 148 (I): N 119.600 119.600 118.849 0.751 RESID 148 (I): HA 3.310 3.310 3.579 -0.269 RESID 148 (I): C 177.100 177.100 178.151 -1.051 RESID 148 (I): CA 66.300 66.300 65.210 1.091 RESID 148 (I): CB 38.200 38.200 37.596 0.604 RESID 149 (Q): N 119.200 119.200 119.339 -0.139 RESID 149 (Q): HA 3.670 3.670 3.877 -0.207 RESID 149 (Q): C 178.000 178.000 178.130 -0.130 RESID 149 (Q): CA 60.100 60.100 59.336 0.764 RESID 149 (Q): CB 29.600 29.600 28.581 1.019 RESID 150 (R): N 120.500 120.500 119.857 0.643 RESID 150 (R): HA 4.050 4.050 4.320 -0.270 RESID 150 (R): C 179.000 179.000 178.820 0.180 RESID 150 (R): CA 59.300 59.300 58.539 0.761 RESID 150 (R): CB 30.000 30.000 29.896 0.104 RESID 151 (I): N 119.100 119.100 120.520 -1.420 RESID 151 (I): HA 3.650 3.650 3.786 -0.136 RESID 151 (I): C 178.500 178.500 177.787 0.713 RESID 151 (I): CA 65.300 65.300 64.349 0.951 RESID 151 (I): CB 39.000 39.000 37.870 1.130 RESID 152 (L): N 117.100 117.100 120.180 -3.080 RESID 152 (L): HA 4.080 4.080 3.818 0.262 RESID 152 (L): C 178.700 178.700 178.901 -0.201 RESID 152 (L): CA 57.000 57.000 58.172 -1.173 RESID 152 (L): CB 42.900 42.900 41.632 1.268 RESID 153 (E): N 117.800 117.800 119.221 -1.421 RESID 153 (E): HA 4.170 4.170 4.007 0.163 RESID 153 (E): C 178.300 178.300 179.484 -1.184 RESID 153 (E): CA 58.700 58.700 59.390 -0.690 RESID 153 (E): CB 29.300 29.300 29.622 -0.322 RESID 154 (V): N 119.500 119.500 119.210 0.290 RESID 154 (V): HA 4.000 4.000 4.041 -0.041 RESID 154 (V): C 177.500 177.500 178.327 -0.827 RESID 154 (V): CA 64.700 64.700 65.891 -1.191 RESID 154 (V): CB 32.200 32.200 31.949 0.251 RESID 155 (E): N 121.300 121.300 119.928 1.372 RESID 155 (E): HA 4.180 4.180 4.204 -0.024 RESID 155 (E): C 177.600 177.600 178.058 -0.458 RESID 155 (E): CA 58.000 58.000 58.349 -0.349 RESID 155 (E): CB 29.700 29.700 29.584 0.116 RESID 156 (L): N 120.800 120.800 118.791 2.009 RESID 156 (L): HA 4.230 4.230 4.097 0.133 RESID 156 (L): C 178.000 178.000 178.617 -0.617 RESID 156 (L): CA 56.200 56.200 57.152 -0.952 RESID 156 (L): CB 42.300 42.300 41.940 0.360 RESID 157 (E): N 119.700 119.700 117.832 1.868 RESID 157 (E): HA 4.130 4.130 4.186 -0.056 RESID 157 (E): C 177.000 177.000 176.587 0.413 RESID 157 (E): CA 57.400 57.400 56.672 0.728 RESID 157 (E): CB 29.800 29.800 30.222 -0.422 RESID 158 (H): N 117.700 117.700 117.994 -0.294 RESID 158 (H): HA 4.630 4.630 4.203 0.427 RESID 158 (H): C 173.900 173.900 174.609 -0.709 RESID 158 (H): CA 56.000 56.000 57.196 -1.196 RESID 158 (H): CB 30.000 30.000 29.181 0.819 RESID 159 (H): N 125.200 125.200 120.836 4.364 RESID 159 (H): HA 4.440 4.440 4.093 0.347 RESID 159 (H): CA 57.300 57.300 57.361 -0.062 RESID 159 (H): CB 28.800 28.800 29.338 -0.538 N HA C CA CB H RESID 3 (K): ----- 0.201 -0.216 -0.381 1.772 ----- RESID 4 (S): -0.978 -0.240 -1.127 2.100 -0.451 ----- RESID 5 (L): -0.700 0.477 0.373 0.180 3.836 ----- RESID 6 (T): -2.064 0.893 0.849 0.063 1.962 ----- RESID 7 (F): -5.004 -0.098 -0.893 1.772 0.282 ----- RESID 8 (E): 0.400 0.204 -1.565 0.658 0.085 ----- RESID 9 (D): -3.524 0.039 -0.478 0.554 1.220 ----- RESID 10 (S): -2.964 0.254 -0.592 0.434 1.845 ----- RESID 11 (I): 0.458 0.108 -2.271 0.460 1.249 ----- RESID 12 (N): -1.308 0.333 -0.254 -0.137 0.701 ----- RESID 13 (I): -1.869 0.266 -0.286 -0.845 2.515 ----- RESID 14 (A): 5.770 0.163 -1.173 -0.115 -1.244 ----- RESID 15 (A): -0.302 0.035 ----- -0.501 0.311 ----- RESID 16 (P): ----- 0.011 1.601 -0.449 0.137 ----- RESID 17 (I): 2.989 0.241 -0.990 1.117 0.471 ----- RESID 18 (N): -0.624 0.351 0.837 -0.637 -0.630 ----- RESID 19 (Q): 1.047 0.024 -0.002 -0.287 -0.679 ----- RESID 20 (V): 0.153 -0.215 -0.406 -0.133 -0.323 ----- RESID 21 (Y): -1.959 -0.382 0.799 0.925 0.207 ----- RESID 22 (A): -1.344 -0.204 -1.130 -0.025 0.130 ----- RESID 23 (L): -0.970 0.193 -1.559 0.643 0.396 ----- RESID 24 (V): 10.186 -0.183 -1.869 -0.531 -0.619 ----- RESID 25 (S): -5.611 -1.151 ----- -2.242 0.599 ----- RESID 26 (D): ----- 0.788 -0.481 -5.597 -2.217 ----- RESID 27 (I): 0.150 -0.440 2.522 -1.037 -0.104 ----- RESID 28 (T): -5.404 0.431 1.835 0.121 1.315 ----- RESID 29 (R): -0.918 -0.061 ----- -1.266 -0.871 ----- RESID 30 (T): ----- 1.293 1.160 5.279 -0.872 ----- RESID 31 (G): -2.358 ----- 0.638 0.771 ----- ----- RESID 32 (E): -1.753 -0.389 0.209 1.391 -0.573 ----- RESID 33 (W): -7.097 0.325 -1.897 -2.152 0.589 ----- RESID 34 (S): 3.395 -0.044 ----- -0.999 -0.773 ----- RESID 35 (P): ----- -0.120 1.405 1.679 2.389 ----- RESID 36 (V): 1.545 -0.488 -1.330 1.577 -0.586 ----- RESID 37 (C): -0.307 -0.429 -1.039 0.891 -2.404 ----- RESID 38 (E): 0.489 -0.047 0.718 -0.178 1.230 ----- RESID 39 (K): 0.442 0.048 -0.467 -0.857 1.712 ----- RESID 40 (C): 3.356 0.307 -0.285 -0.884 -1.072 ----- RESID 41 (W): -2.124 0.590 0.474 -0.225 -0.147 ----- RESID 42 (W): -2.681 -0.284 3.753 1.772 0.388 ----- RESID 43 (D): 2.695 -0.007 -1.088 -0.606 -1.722 ----- RESID 44 (E): 0.418 -0.023 -1.663 -0.288 1.125 ----- RESID 45 (D): -2.140 0.037 -1.311 -0.484 -0.373 ----- RESID 46 (E): 0.461 0.258 -1.948 -0.239 0.659 ----- RESID 47 (G): -1.380 ----- ----- -0.085 ----- ----- RESID 48 (P): ----- 0.044 -2.352 0.878 -1.720 ----- RESID 49 (V): 5.395 -0.007 -0.014 1.245 1.305 ----- RESID 50 (V): 0.295 -0.625 0.476 2.034 0.811 ----- RESID 51 (G): -0.659 ----- 0.555 0.065 ----- ----- RESID 52 (A): -2.086 0.380 1.169 0.365 3.429 ----- RESID 53 (H): -4.850 0.569 -0.321 0.491 -0.076 ----- RESID 54 (F): -4.917 0.157 -2.569 -1.365 1.480 ----- RESID 55 (T): -3.894 0.256 -2.082 -2.411 1.523 ----- RESID 56 (G): -3.048 ----- -1.170 -0.541 ----- ----- RESID 57 (R): -2.927 0.073 -1.855 -0.449 1.065 ----- RESID 58 (N): 2.342 0.142 0.059 0.058 -2.327 ----- RESID 59 (V): -2.813 0.653 0.884 2.276 1.698 ----- RESID 60 (T): -0.423 0.128 ----- 0.365 0.602 ----- RESID 61 (P): ----- -0.076 0.902 0.570 -0.036 ----- RESID 62 (E): -6.703 -0.139 -0.358 0.431 0.785 ----- RESID 63 (R): 0.535 -0.044 -0.401 1.848 -0.328 ----- RESID 64 (T): 2.840 1.108 0.001 -0.390 2.615 ----- RESID 65 (W): 1.742 0.048 -1.214 2.707 2.160 ----- RESID 66 (E): -5.256 1.078 1.123 -1.662 2.003 ----- RESID 67 (T): -6.498 -0.047 -1.037 -1.774 1.463 ----- RESID 68 (R): -3.500 -0.235 -0.088 -0.422 1.414 ----- RESID 69 (S): 1.659 0.603 -1.175 -0.392 1.275 ----- RESID 70 (E): -3.492 0.229 0.413 -0.808 1.901 ----- RESID 71 (V): 0.965 0.098 0.763 0.863 1.198 ----- RESID 72 (I): -1.161 0.267 -0.586 0.433 0.327 ----- RESID 73 (V): 2.316 -0.224 -1.230 0.816 -0.358 ----- RESID 74 (A): 0.872 0.409 -1.711 1.257 -2.264 ----- RESID 75 (E): 0.413 0.139 ----- -0.974 1.249 ----- RESID 76 (P): ----- -1.637 ----- -0.496 -0.423 ----- RESID 77 (N): ----- -0.331 -1.051 1.515 -1.474 ----- RESID 78 (R): -7.892 0.577 2.011 0.929 2.663 ----- RESID 79 (C): 0.825 0.209 -0.194 -0.113 -1.395 ----- RESID 80 (F): 3.121 0.378 -0.305 1.240 1.384 ----- RESID 81 (G): -0.949 ----- -0.224 2.438 ----- ----- RESID 82 (W): -0.627 0.403 -2.069 3.714 2.890 ----- RESID 83 (S): -5.007 0.509 0.309 -1.182 2.832 ----- RESID 84 (V): -4.134 0.771 0.719 -2.009 2.667 ----- RESID 85 (T): 1.938 -0.283 -0.647 -1.028 -2.162 ----- RESID 86 (D): -1.911 -0.170 0.564 0.417 1.104 ----- RESID 87 (G): -8.951 ----- 0.844 -0.186 ----- ----- RESID 88 (N): 3.901 -0.580 0.006 1.498 -2.347 ----- RESID 89 (V): -4.079 0.714 0.353 -1.808 3.652 ----- RESID 90 (K): -0.875 0.433 -1.200 -0.527 1.316 ----- RESID 91 (W): -0.319 -0.090 -1.075 -1.239 -0.171 ----- RESID 92 (I): -5.829 -0.047 1.665 0.117 3.034 ----- RESID 93 (Y): -0.719 0.746 -0.208 0.302 1.855 ----- RESID 94 (S): -2.201 0.637 -1.012 -1.389 1.033 ----- RESID 95 (M): -5.447 0.866 -1.438 0.002 3.186 ----- RESID 96 (E): -4.861 0.132 ----- 0.102 3.465 ----- RESID 97 (P): ----- 0.377 0.168 0.288 1.149 ----- RESID 98 (L): -3.946 -0.045 -0.877 1.158 0.271 ----- RESID 99 (E): 6.048 -0.399 -0.042 1.873 -2.078 ----- RESID 100 (E): -0.366 0.092 -0.487 -0.076 -0.388 ----- RESID 101 (G): 3.402 ----- 1.490 0.095 ----- ----- RESID 102 (T): 3.338 -0.286 -0.825 1.428 1.211 ----- RESID 103 (V): -2.299 0.433 -0.411 -0.917 0.978 ----- RESID 104 (L): 2.563 0.316 -1.922 -1.093 4.208 ----- RESID 105 (T): -0.354 0.262 -0.008 -0.338 1.409 ----- RESID 106 (E): -1.315 0.518 -2.380 0.225 0.667 ----- RESID 107 (S): 4.873 0.807 -1.289 -1.658 2.071 ----- RESID 108 (W): -4.782 0.174 0.605 0.576 3.152 ----- RESID 109 (E): -2.192 0.286 -2.248 -0.058 1.463 ----- RESID 110 (F): 0.626 0.005 2.591 -2.927 -0.989 ----- RESID 111 (T): -2.269 -0.077 ----- 2.272 -2.576 ----- RESID 113 (K): ----- -0.521 0.868 ----- ----- ----- RESID 114 (G): 1.627 ----- ----- -0.308 ----- ----- RESID 115 (Q): 1.802 -0.478 0.231 1.291 0.951 ----- RESID 116 (R): ----- -0.058 -0.077 0.376 0.406 ----- RESID 117 (F): 1.025 0.222 0.737 0.037 0.072 ----- RESID 118 (F): 1.846 0.056 0.591 -0.515 0.566 ----- RESID 119 (H): 1.393 -0.184 1.332 0.485 -0.592 ----- RESID 120 (D): 0.551 -0.089 -0.367 0.527 -0.635 ----- RESID 121 (K): 1.099 -0.053 1.459 0.794 0.259 ----- RESID 122 (F): -6.408 0.013 1.669 1.893 0.640 ----- RESID 123 (G): 1.071 ----- ----- 0.099 ----- ----- RESID 124 (D): ----- 0.050 -0.874 0.651 -0.496 ----- RESID 125 (K): -1.026 0.334 -1.024 -0.748 0.240 ----- RESID 126 (S): 0.609 -0.472 -0.215 0.868 0.446 ----- RESID 127 (I): -0.099 0.011 0.604 0.494 -0.766 ----- RESID 128 (E): 0.906 0.063 0.346 -0.062 0.804 ----- RESID 129 (E): -0.475 -0.019 0.803 -0.010 -0.111 ----- RESID 130 (I): 7.122 -0.213 -0.088 2.685 0.879 ----- RESID 131 (E): -1.450 0.474 0.240 -1.232 -0.642 ----- RESID 132 (K): -0.091 -0.042 1.119 1.241 0.723 ----- RESID 133 (R): -0.568 0.024 0.006 0.001 0.041 ----- RESID 134 (R): 1.566 -0.657 -1.055 -0.020 0.954 ----- RESID 135 (L): -0.718 -0.205 0.611 -0.015 -0.270 ----- RESID 136 (A): -0.622 0.118 1.129 -0.242 0.152 ----- RESID 137 (A): 2.231 0.140 -0.315 0.639 -2.287 ----- RESID 138 (I): -1.703 -0.455 0.113 0.030 -0.118 ----- RESID 139 (T): -5.067 -0.130 0.496 -1.740 0.646 ----- RESID 140 (G): 0.448 ----- 0.791 0.276 ----- ----- RESID 141 (I): -0.517 0.094 ----- 1.727 0.117 ----- RESID 142 (P): ----- -0.184 0.013 0.894 0.035 ----- RESID 143 (E): -4.305 0.090 0.577 -0.354 1.008 ----- RESID 144 (T): 2.442 0.193 -0.837 0.982 0.946 ----- RESID 145 (L): -1.319 -0.217 -0.084 0.648 -0.223 ----- RESID 146 (V): -0.547 -0.100 -0.685 0.550 1.476 ----- RESID 147 (A): -0.216 0.235 0.670 0.112 0.671 ----- RESID 148 (I): 0.751 -0.269 -1.051 1.091 0.604 ----- RESID 149 (Q): -0.139 -0.207 -0.130 0.764 1.019 ----- RESID 150 (R): 0.643 -0.270 0.180 0.761 0.104 ----- RESID 151 (I): -1.420 -0.136 0.713 0.951 1.130 ----- RESID 152 (L): -3.080 0.262 -0.201 -1.173 1.268 ----- RESID 153 (E): -1.421 0.163 -1.184 -0.690 -0.322 ----- RESID 154 (V): 0.290 -0.041 -0.827 -1.191 0.251 ----- RESID 155 (E): 1.372 -0.024 -0.458 -0.349 0.116 ----- RESID 156 (L): 2.009 0.133 -0.617 -0.952 0.360 ----- RESID 157 (E): 1.868 -0.056 0.413 0.728 -0.422 ----- RESID 158 (H): -0.294 0.427 -0.709 -1.196 0.819 ----- RESID 159 (H): 4.364 0.347 ----- -0.062 -0.538 ----- DATA CS_STAT_INFO N RMS: 3.103 ppm Count: 142 Average Difference: 0.630 +/- 3.049 ppm DATA CS_STAT_INFO HA RMS: 0.420 ppm Count: 157 Average Difference: -0.083 +/- 0.413 ppm DATA CS_STAT_INFO C RMS: 1.116 ppm Count: 142 Average Difference: 0.174 +/- 1.106 ppm DATA CS_STAT_INFO CA RMS: 1.259 ppm Count: 156 Average Difference: -0.131 +/- 1.257 ppm DATA CS_STAT_INFO CB RMS: 1.460 ppm Count: 146 Average Difference: -0.529 +/- 1.366 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.400 4.400 4.263 0.137 RESID 2 (P): CA 62.400 62.400 63.338 -0.938 RESID 2 (P): CB 32.800 32.800 32.221 0.579 RESID 3 (K): HA 4.480 4.480 4.043 0.437 RESID 3 (K): C 176.600 176.600 175.663 0.937 RESID 3 (K): CA 55.900 55.900 56.371 -0.471 RESID 3 (K): CB 34.200 34.200 31.681 2.519 RESID 4 (S): N 117.800 117.800 111.254 6.546 RESID 4 (S): HA 4.220 4.220 4.244 -0.024 RESID 4 (S): C 174.100 174.100 173.589 0.511 RESID 4 (S): CA 59.700 59.700 58.761 0.939 RESID 4 (S): CB 63.700 63.700 63.217 0.483 RESID 5 (L): N 124.700 124.700 123.398 1.302 RESID 5 (L): HA 4.800 4.800 4.664 0.136 RESID 5 (L): C 175.500 175.500 175.183 0.317 RESID 5 (L): CA 54.000 54.000 54.304 -0.304 RESID 5 (L): CB 43.200 43.200 41.964 1.236 RESID 6 (T): N 111.200 111.200 118.854 -7.654 RESID 6 (T): HA 5.620 5.620 5.089 0.531 RESID 6 (T): C 174.500 174.500 173.122 1.378 RESID 6 (T): CA 59.700 59.700 60.672 -0.972 RESID 6 (T): CB 73.000 73.000 70.912 2.087 RESID 7 (F): N 120.700 120.700 124.576 -3.876 RESID 7 (F): HA 4.750 4.750 4.948 -0.198 RESID 7 (F): C 172.100 172.100 172.885 -0.785 RESID 7 (F): CA 59.300 59.300 57.031 2.269 RESID 7 (F): CB 43.500 43.500 43.289 0.211 RESID 8 (E): N 122.100 122.100 121.929 0.171 RESID 8 (E): HA 5.380 5.380 5.044 0.336 RESID 8 (E): C 172.500 172.500 174.064 -1.564 RESID 8 (E): CA 54.500 54.500 54.461 0.039 RESID 8 (E): CB 33.500 33.500 33.162 0.338 RESID 9 (D): N 117.400 117.400 118.883 -1.483 RESID 9 (D): HA 4.820 4.820 4.774 0.046 RESID 9 (D): C 173.500 173.500 173.855 -0.355 RESID 9 (D): CA 53.100 53.100 53.776 -0.676 RESID 9 (D): CB 45.100 45.100 44.424 0.676 RESID 10 (S): N 113.600 113.600 117.075 -3.475 RESID 10 (S): HA 5.990 5.990 5.505 0.485 RESID 10 (S): C 172.600 172.600 173.114 -0.514 RESID 10 (S): CA 57.300 57.300 57.534 -0.234 RESID 10 (S): CB 68.100 68.100 66.079 2.021 RESID 11 (I): N 122.700 122.700 123.424 -0.724 RESID 11 (I): HA 4.520 4.520 4.361 0.159 RESID 11 (I): C 171.300 171.300 173.524 -2.224 RESID 11 (I): CA 61.000 61.000 60.745 0.255 RESID 11 (I): CB 43.400 43.400 42.152 1.248 RESID 12 (N): N 124.600 124.600 126.622 -2.022 RESID 12 (N): HA 5.280 5.280 4.937 0.343 RESID 12 (N): C 174.700 174.700 174.941 -0.241 RESID 12 (N): CA 52.300 52.300 52.895 -0.595 RESID 12 (N): CB 38.600 38.600 38.160 0.440 RESID 13 (I): N 122.900 122.900 125.255 -2.355 RESID 13 (I): HA 4.450 4.450 4.307 0.143 RESID 13 (I): C 175.300 175.300 176.435 -1.135 RESID 13 (I): CA 60.300 60.300 60.514 -0.214 RESID 13 (I): CB 41.600 41.600 39.486 2.114 RESID 14 (A): N 136.600 136.600 128.119 8.481 RESID 14 (A): HA 4.700 4.700 4.236 0.464 RESID 14 (A): C 175.100 175.100 176.731 -1.631 RESID 14 (A): CA 51.000 51.000 53.392 -2.392 RESID 14 (A): CB 16.300 16.300 18.885 -2.585 RESID 15 (A): N 122.100 122.100 119.905 2.195 RESID 15 (A): HA 4.760 4.760 4.571 0.189 RESID 15 (A): CA 50.000 50.000 49.022 0.978 RESID 15 (A): CB 21.100 21.100 19.244 1.856 RESID 16 (P): HA 4.610 4.610 4.103 0.507 RESID 16 (P): C 179.200 179.200 177.754 1.446 RESID 16 (P): CA 62.100 62.100 62.315 -0.215 RESID 16 (P): CB 33.100 33.100 32.532 0.568 RESID 17 (I): N 124.400 124.400 121.065 3.335 RESID 17 (I): HA 3.990 3.990 3.682 0.308 RESID 17 (I): C 175.800 175.800 176.859 -1.059 RESID 17 (I): CA 65.700 65.700 65.062 0.638 RESID 17 (I): CB 38.700 38.700 38.210 0.490 RESID 18 (N): N 117.200 117.200 117.539 -0.339 RESID 18 (N): HA 4.690 4.690 4.442 0.247 RESID 18 (N): C 178.700 178.700 177.716 0.984 RESID 18 (N): CA 55.800 55.800 56.494 -0.694 RESID 18 (N): CB 37.100 37.100 37.844 -0.744 RESID 19 (Q): N 120.300 120.300 119.432 0.868 RESID 19 (Q): HA 4.120 4.120 4.124 -0.004 RESID 19 (Q): C 178.500 178.500 178.671 -0.171 RESID 19 (Q): CA 58.300 58.300 58.694 -0.394 RESID 19 (Q): CB 28.300 28.300 28.418 -0.118 RESID 20 (V): N 120.300 120.300 121.053 -0.753 RESID 20 (V): HA 3.450 3.450 3.656 -0.206 RESID 20 (V): C 177.500 177.500 177.785 -0.285 RESID 20 (V): CA 66.200 66.200 67.194 -0.994 RESID 20 (V): CB 30.900 30.900 31.647 -0.747 RESID 21 (Y): N 118.800 118.800 120.282 -1.482 RESID 21 (Y): HA 3.580 3.580 4.064 -0.484 RESID 21 (Y): C 177.800 177.800 177.032 0.768 RESID 21 (Y): CA 62.900 62.900 61.033 1.867 RESID 21 (Y): CB 38.400 38.400 38.031 0.369 RESID 22 (A): N 120.400 120.400 121.227 -0.827 RESID 22 (A): HA 3.760 3.760 3.802 -0.042 RESID 22 (A): C 178.000 178.000 178.822 -0.822 RESID 22 (A): CA 54.700 54.700 54.860 -0.160 RESID 22 (A): CB 18.500 18.500 18.574 -0.074 RESID 23 (L): N 116.400 116.400 116.314 0.086 RESID 23 (L): HA 4.230 4.230 4.303 -0.073 RESID 23 (L): C 177.200 177.200 178.571 -1.371 RESID 23 (L): CA 58.000 58.000 55.419 2.581 RESID 23 (L): CB 42.400 42.400 41.291 1.109 RESID 24 (V): N 128.600 128.600 119.094 9.506 RESID 24 (V): HA 3.360 3.360 3.726 -0.366 RESID 24 (V): C 175.200 175.200 176.571 -1.371 RESID 24 (V): CA 64.300 64.300 65.072 -0.771 RESID 24 (V): CB 30.800 30.800 32.350 -1.550 RESID 25 (S): N 108.500 108.500 111.639 -3.139 RESID 25 (S): HA 2.520 2.520 3.864 -1.344 RESID 25 (S): CA 58.200 58.200 60.321 -2.121 RESID 25 (S): CB 63.600 63.600 62.520 1.080 RESID 26 (D): HA 4.910 4.910 4.858 0.052 RESID 26 (D): C 175.500 175.500 175.923 -0.423 RESID 26 (D): CA 51.200 51.200 53.078 -1.878 RESID 26 (D): CB 38.100 38.100 42.952 -4.852 RESID 27 (I): N 123.500 123.500 111.993 11.507 RESID 27 (I): HA 3.390 3.390 4.566 -1.176 RESID 27 (I): C 178.900 178.900 175.601 3.299 RESID 27 (I): CA 61.700 61.700 61.371 0.329 RESID 27 (I): CB 36.600 36.600 38.974 -2.374 RESID 28 (T): N 112.500 112.500 116.349 -3.849 RESID 28 (T): HA 4.350 4.350 4.238 0.112 RESID 28 (T): C 176.500 176.500 176.161 0.339 RESID 28 (T): CA 64.000 64.000 64.021 -0.021 RESID 28 (T): CB 68.600 68.600 69.424 -0.824 RESID 29 (R): N 121.100 121.100 121.036 0.064 RESID 29 (R): HA 4.280 4.280 3.939 0.341 RESID 29 (R): CA 56.200 56.200 58.108 -1.907 RESID 29 (R): CB 30.600 30.600 30.299 0.301 RESID 30 (T): HA 5.870 5.870 4.176 1.694 RESID 30 (T): C 174.000 174.000 175.353 -1.353 RESID 30 (T): CA 66.000 66.000 63.589 2.412 RESID 30 (T): CB 69.400 69.400 69.975 -0.575 RESID 31 (G): N 106.200 106.200 110.670 -4.470 RESID 31 (G): C 175.200 175.200 175.014 0.186 RESID 31 (G): CA 46.200 46.200 44.989 1.210 RESID 32 (E): N 118.400 118.400 124.389 -5.989 RESID 32 (E): HA 3.970 3.970 3.933 0.037 RESID 32 (E): C 177.500 177.500 178.100 -0.600 RESID 32 (E): CA 58.800 58.800 57.780 1.020 RESID 32 (E): CB 29.800 29.800 30.203 -0.403 RESID 33 (W): N 113.200 113.200 122.549 -9.349 RESID 33 (W): HA 4.940 4.940 4.630 0.310 RESID 33 (W): C 175.300 175.300 175.444 -0.144 RESID 33 (W): CA 56.400 56.400 56.452 -0.052 RESID 33 (W): CB 30.600 30.600 28.158 2.442 RESID 34 (S): N 118.600 118.600 117.118 1.482 RESID 34 (S): HA 4.930 4.930 4.270 0.660 RESID 34 (S): CA 54.700 54.700 58.540 -3.840 RESID 34 (S): CB 63.000 63.000 61.942 1.058 RESID 35 (P): HA 4.460 4.460 4.648 -0.188 RESID 35 (P): C 177.100 177.100 177.135 -0.035 RESID 35 (P): CA 64.500 64.500 62.435 2.065 RESID 35 (P): CB 32.300 32.300 32.678 -0.378 RESID 36 (V): N 113.900 113.900 113.571 0.329 RESID 36 (V): HA 4.100 4.100 4.154 -0.054 RESID 36 (V): C 174.200 174.200 176.072 -1.872 RESID 36 (V): CA 62.900 62.900 62.660 0.240 RESID 36 (V): CB 32.500 32.500 31.539 0.961 RESID 37 (C): N 121.000 121.000 120.295 0.705 RESID 37 (C): HA 4.460 4.460 4.349 0.111 RESID 37 (C): C 173.600 173.600 175.082 -1.482 RESID 37 (C): CA 58.500 58.500 59.860 -1.360 RESID 37 (C): CB 27.000 27.000 26.970 0.030 RESID 38 (E): N 129.300 129.300 128.239 1.061 RESID 38 (E): HA 4.140 4.140 4.126 0.014 RESID 38 (E): C 176.500 176.500 176.692 -0.192 RESID 38 (E): CA 57.900 57.900 58.634 -0.734 RESID 38 (E): CB 31.800 31.800 30.326 1.474 RESID 39 (K): N 117.100 117.100 117.463 -0.363 RESID 39 (K): HA 4.470 4.470 4.402 0.068 RESID 39 (K): C 173.600 173.600 173.912 -0.312 RESID 39 (K): CA 55.800 55.800 55.775 0.025 RESID 39 (K): CB 36.500 36.500 35.400 1.100 RESID 40 (C): N 125.100 125.100 122.842 2.258 RESID 40 (C): HA 5.410 5.410 4.576 0.834 RESID 40 (C): C 173.000 173.000 172.178 0.822 RESID 40 (C): CA 57.100 57.100 57.814 -0.714 RESID 40 (C): CB 30.100 30.100 29.394 0.706 RESID 41 (W): N 124.300 124.300 126.833 -2.533 RESID 41 (W): HA 4.830 4.830 4.741 0.089 RESID 41 (W): C 174.100 174.100 173.893 0.207 RESID 41 (W): CA 56.300 56.300 56.055 0.245 RESID 41 (W): CB 32.400 32.400 31.820 0.580 RESID 42 (W): N 123.700 123.700 119.419 4.281 RESID 42 (W): HA 4.830 4.830 4.879 -0.049 RESID 42 (W): C 178.200 178.200 176.500 1.700 RESID 42 (W): CA 57.000 57.000 55.157 1.843 RESID 42 (W): CB 31.600 31.600 32.455 -0.855 RESID 43 (D): N 124.400 124.400 121.895 2.505 RESID 43 (D): HA 4.680 4.680 4.215 0.465 RESID 43 (D): C 176.300 176.300 176.968 -0.668 RESID 43 (D): CA 56.300 56.300 54.956 1.343 RESID 43 (D): CB 40.300 40.300 40.873 -0.573 RESID 44 (E): N 119.400 119.400 118.282 1.118 RESID 44 (E): HA 4.270 4.270 4.047 0.223 RESID 44 (E): C 176.500 176.500 176.992 -0.492 RESID 44 (E): CA 57.600 57.600 58.502 -0.902 RESID 44 (E): CB 30.200 30.200 28.791 1.409 RESID 45 (D): N 118.300 118.300 119.072 -0.772 RESID 45 (D): HA 4.480 4.480 4.395 0.085 RESID 45 (D): C 175.900 175.900 177.635 -1.735 RESID 45 (D): CA 56.000 56.000 56.535 -0.535 RESID 45 (D): CB 40.200 40.200 40.922 -0.723 RESID 46 (E): N 118.200 118.200 118.143 0.057 RESID 46 (E): HA 4.460 4.460 4.373 0.087 RESID 46 (E): C 175.200 175.200 177.111 -1.911 RESID 46 (E): CA 56.600 56.600 57.090 -0.490 RESID 46 (E): CB 30.800 30.800 30.990 -0.190 RESID 47 (G): N 106.400 106.400 107.455 -1.055 RESID 47 (G): CA 43.600 43.600 44.520 -0.920 RESID 48 (P): HA 4.590 4.590 4.614 -0.024 RESID 48 (P): C 173.400 173.400 176.132 -2.732 RESID 48 (P): CA 63.100 63.100 62.537 0.563 RESID 48 (P): CB 29.100 29.100 30.498 -1.398 RESID 49 (V): N 121.900 121.900 116.939 4.961 RESID 49 (V): HA 4.610 4.610 4.560 0.050 RESID 49 (V): C 175.100 175.100 175.281 -0.181 RESID 49 (V): CA 59.300 59.300 58.907 0.393 RESID 49 (V): CB 35.500 35.500 34.426 1.073 RESID 50 (V): N 121.700 121.700 121.812 -0.112 RESID 50 (V): HA 3.300 3.300 3.788 -0.488 RESID 50 (V): C 177.400 177.400 177.116 0.284 RESID 50 (V): CA 66.200 66.200 64.211 1.989 RESID 50 (V): CB 31.300 31.300 31.043 0.257 RESID 51 (G): N 115.800 115.800 116.925 -1.125 RESID 51 (G): C 174.200 174.200 174.374 -0.174 RESID 51 (G): CA 44.600 44.600 44.669 -0.069 RESID 52 (A): N 123.000 123.000 124.663 -1.663 RESID 52 (A): HA 4.550 4.550 4.231 0.319 RESID 52 (A): C 177.300 177.300 175.876 1.424 RESID 52 (A): CA 52.800 52.800 53.140 -0.340 RESID 52 (A): CB 23.100 23.100 19.818 3.282 RESID 53 (H): N 115.900 115.900 116.505 -0.605 RESID 53 (H): HA 6.020 6.020 5.884 0.136 RESID 53 (H): C 174.200 174.200 174.017 0.183 RESID 53 (H): CA 55.200 55.200 54.082 1.118 RESID 53 (H): CB 32.100 32.100 31.860 0.240 RESID 54 (F): N 115.800 115.800 120.579 -4.779 RESID 54 (F): HA 5.150 5.150 4.824 0.326 RESID 54 (F): C 172.600 172.600 173.850 -1.250 RESID 54 (F): CA 55.500 55.500 58.112 -2.612 RESID 54 (F): CB 41.700 41.700 43.704 -2.004 RESID 55 (T): N 118.300 118.300 116.711 1.589 RESID 55 (T): HA 4.770 4.770 4.446 0.324 RESID 55 (T): C 171.800 171.800 173.407 -1.607 RESID 55 (T): CA 61.000 61.000 61.867 -0.867 RESID 55 (T): CB 70.200 70.200 69.761 0.439 RESID 56 (G): N 110.500 110.500 109.508 0.992 RESID 56 (G): C 171.100 171.100 172.095 -0.995 RESID 56 (G): CA 44.300 44.300 45.117 -0.817 RESID 57 (R): N 123.800 123.800 120.120 3.680 RESID 57 (R): HA 4.660 4.660 4.730 -0.070 RESID 57 (R): C 172.900 172.900 173.753 -0.853 RESID 57 (R): CA 55.300 55.300 55.696 -0.396 RESID 57 (R): CB 32.500 32.500 34.210 -1.710 RESID 58 (N): N 127.200 127.200 124.320 2.880 RESID 58 (N): HA 5.060 5.060 5.291 -0.231 RESID 58 (N): C 173.100 173.100 173.156 -0.056 RESID 58 (N): CA 51.900 51.900 53.187 -1.287 RESID 58 (N): CB 38.800 38.800 41.859 -3.059 RESID 59 (V): N 121.400 121.400 126.544 -5.144 RESID 59 (V): HA 4.680 4.680 4.532 0.148 RESID 59 (V): C 175.100 175.100 173.506 1.594 RESID 59 (V): CA 62.400 62.400 59.733 2.667 RESID 59 (V): CB 35.800 35.800 34.221 1.579 RESID 60 (T): N 118.000 118.000 119.494 -1.494 RESID 60 (T): HA 5.000 5.000 5.007 -0.007 RESID 60 (T): CA 58.900 58.900 58.888 0.012 RESID 60 (T): CB 70.200 70.200 70.375 -0.175 RESID 61 (P): HA 4.280 4.280 4.238 0.042 RESID 61 (P): C 177.700 177.700 177.962 -0.262 RESID 61 (P): CA 65.500 65.500 64.813 0.687 RESID 61 (P): CB 31.800 31.800 32.157 -0.357 RESID 62 (E): N 111.700 111.700 116.631 -4.931 RESID 62 (E): HA 4.280 4.280 4.199 0.081 RESID 62 (E): C 176.500 176.500 176.312 0.188 RESID 62 (E): CA 57.600 57.600 57.663 -0.063 RESID 62 (E): CB 31.000 31.000 30.148 0.853 RESID 63 (R): N 118.000 118.000 115.131 2.869 RESID 63 (R): HA 4.690 4.690 4.509 0.181 RESID 63 (R): C 174.000 174.000 173.467 0.533 RESID 63 (R): CA 56.700 56.700 54.644 2.057 RESID 63 (R): CB 33.700 33.700 31.360 2.340 RESID 64 (T): N 120.700 120.700 119.429 1.271 RESID 64 (T): HA 5.780 5.780 5.291 0.489 RESID 64 (T): C 174.000 174.000 173.755 0.245 RESID 64 (T): CA 61.600 61.600 62.061 -0.461 RESID 64 (T): CB 71.700 71.700 70.474 1.226 RESID 65 (W): N 128.000 128.000 126.458 1.542 RESID 65 (W): HA 5.170 5.170 5.155 0.015 RESID 65 (W): C 172.800 172.800 173.444 -0.644 RESID 65 (W): CA 57.300 57.300 54.645 2.655 RESID 65 (W): CB 32.900 32.900 30.281 2.619 RESID 66 (E): N 120.800 120.800 123.827 -3.027 RESID 66 (E): HA 5.590 5.590 4.352 1.238 RESID 66 (E): C 177.300 177.300 176.080 1.220 RESID 66 (E): CA 54.200 54.200 56.210 -2.010 RESID 66 (E): CB 32.700 32.700 30.922 1.778 RESID 67 (T): N 113.700 113.700 119.001 -5.301 RESID 67 (T): HA 4.750 4.750 4.337 0.413 RESID 67 (T): C 173.300 173.300 173.865 -0.565 RESID 67 (T): CA 59.500 59.500 60.440 -0.940 RESID 67 (T): CB 71.500 71.500 69.214 2.286 RESID 68 (R): N 125.300 125.300 127.720 -2.420 RESID 68 (R): HA 4.860 4.860 4.747 0.113 RESID 68 (R): C 175.700 175.700 175.752 -0.052 RESID 68 (R): CA 55.000 55.000 55.203 -0.203 RESID 68 (R): CB 31.700 31.700 31.621 0.079 RESID 69 (S): N 122.000 122.000 120.690 1.310 RESID 69 (S): HA 5.570 5.570 5.197 0.373 RESID 69 (S): C 172.200 172.200 174.478 -2.278 RESID 69 (S): CA 58.000 58.000 56.673 1.327 RESID 69 (S): CB 66.700 66.700 64.076 2.624 RESID 70 (E): N 121.900 121.900 127.235 -5.335 RESID 70 (E): HA 5.200 5.200 5.127 0.073 RESID 70 (E): C 176.000 176.000 176.708 -0.708 RESID 70 (E): CA 53.600 53.600 55.165 -1.565 RESID 70 (E): CB 34.700 34.700 31.565 3.135 RESID 71 (V): N 126.600 126.600 127.093 -0.493 RESID 71 (V): HA 4.250 4.250 4.299 -0.049 RESID 71 (V): C 177.600 177.600 176.803 0.797 RESID 71 (V): CA 64.800 64.800 64.311 0.489 RESID 71 (V): CB 32.200 32.200 30.966 1.234 RESID 72 (I): N 123.200 123.200 126.659 -3.459 RESID 72 (I): HA 4.730 4.730 4.373 0.357 RESID 72 (I): C 175.200 175.200 175.503 -0.303 RESID 72 (I): CA 62.000 62.000 62.101 -0.101 RESID 72 (I): CB 39.600 39.600 38.687 0.913 RESID 73 (V): N 121.700 121.700 120.286 1.414 RESID 73 (V): HA 4.200 4.200 4.343 -0.143 RESID 73 (V): C 172.000 172.000 173.418 -1.418 RESID 73 (V): CA 62.100 62.100 61.410 0.689 RESID 73 (V): CB 34.700 34.700 35.972 -1.272 RESID 74 (A): N 131.100 131.100 129.367 1.733 RESID 74 (A): HA 5.320 5.320 4.662 0.658 RESID 74 (A): C 174.900 174.900 175.398 -0.498 RESID 74 (A): CA 52.700 52.700 51.168 1.532 RESID 74 (A): CB 18.300 18.300 21.353 -3.053 RESID 75 (E): N 126.100 126.100 123.789 2.311 RESID 75 (E): HA 4.970 4.970 4.570 0.400 RESID 75 (E): CA 52.100 52.100 52.324 -0.224 RESID 75 (E): CB 31.300 31.300 30.857 0.443 RESID 76 (P): HA 2.620 2.620 4.228 -1.608 RESID 76 (P): CA 63.900 63.900 65.166 -1.266 RESID 76 (P): CB 31.900 31.900 31.963 -0.063 RESID 77 (N): HA 3.760 3.760 4.537 -0.776 RESID 77 (N): C 172.700 172.700 173.761 -1.061 RESID 77 (N): CA 55.100 55.100 53.678 1.422 RESID 77 (N): CB 36.900 36.900 38.862 -1.962 RESID 78 (R): N 115.300 115.300 121.343 -6.043 RESID 78 (R): HA 4.900 4.900 4.491 0.409 RESID 78 (R): C 176.000 176.000 173.877 2.123 RESID 78 (R): CA 58.300 58.300 56.727 1.573 RESID 78 (R): CB 34.000 34.000 31.950 2.050 RESID 79 (C): N 117.700 117.700 117.494 0.206 RESID 79 (C): HA 5.670 5.670 4.817 0.853 RESID 79 (C): C 172.200 172.200 172.309 -0.109 RESID 79 (C): CA 58.200 58.200 58.819 -0.619 RESID 79 (C): CB 29.500 29.500 31.317 -1.817 RESID 80 (F): N 129.500 129.500 121.579 7.921 RESID 80 (F): HA 5.520 5.520 5.089 0.431 RESID 80 (F): C 173.400 173.400 174.668 -1.268 RESID 80 (F): CA 57.900 57.900 56.816 1.084 RESID 80 (F): CB 43.800 43.800 43.408 0.392 RESID 81 (G): N 114.500 114.500 110.538 3.962 RESID 81 (G): C 171.900 171.900 171.901 -0.001 RESID 81 (G): CA 46.600 46.600 45.129 1.472 RESID 82 (W): N 121.700 121.700 122.349 -0.649 RESID 82 (W): HA 5.790 5.790 5.818 -0.028 RESID 82 (W): C 171.500 171.500 173.935 -2.435 RESID 82 (W): CA 57.400 57.400 54.792 2.607 RESID 82 (W): CB 33.900 33.900 32.521 1.379 RESID 83 (S): N 113.600 113.600 115.833 -2.233 RESID 83 (S): HA 5.680 5.680 5.299 0.381 RESID 83 (S): C 174.500 174.500 174.729 -0.229 RESID 83 (S): CA 54.800 54.800 57.121 -2.321 RESID 83 (S): CB 66.700 66.700 64.496 2.204 RESID 84 (V): N 125.400 125.400 127.306 -1.906 RESID 84 (V): HA 4.850 4.850 4.277 0.573 RESID 84 (V): C 176.500 176.500 177.477 -0.977 RESID 84 (V): CA 61.400 61.400 62.782 -1.382 RESID 84 (V): CB 34.600 34.600 32.920 1.680 RESID 85 (T): N 120.300 120.300 112.604 7.696 RESID 85 (T): HA 3.720 3.720 3.641 0.079 RESID 85 (T): C 173.500 173.500 174.590 -1.090 RESID 85 (T): CA 62.900 62.900 64.407 -1.507 RESID 85 (T): CB 66.600 66.600 67.515 -0.915 RESID 86 (D): N 119.000 119.000 123.022 -4.022 RESID 86 (D): HA 4.220 4.220 4.702 -0.482 RESID 86 (D): C 177.100 177.100 176.026 1.074 RESID 86 (D): CA 54.700 54.700 54.322 0.378 RESID 86 (D): CB 39.700 39.700 42.410 -2.710 RESID 87 (G): N 103.400 103.400 107.381 -3.981 RESID 87 (G): C 175.000 175.000 174.586 0.414 RESID 87 (G): CA 45.600 45.600 45.281 0.320 RESID 88 (N): N 122.300 122.300 121.075 1.225 RESID 88 (N): HA 4.110 4.110 4.426 -0.316 RESID 88 (N): C 174.500 174.500 174.782 -0.282 RESID 88 (N): CA 55.600 55.600 55.529 0.071 RESID 88 (N): CB 38.200 38.200 39.302 -1.102 RESID 89 (V): N 115.700 115.700 117.059 -1.359 RESID 89 (V): HA 4.830 4.830 4.086 0.744 RESID 89 (V): C 174.700 174.700 174.377 0.323 RESID 89 (V): CA 59.600 59.600 61.129 -1.529 RESID 89 (V): CB 37.000 37.000 34.664 2.336 RESID 90 (K): N 123.600 123.600 122.695 0.905 RESID 90 (K): HA 5.010 5.010 5.076 -0.066 RESID 90 (K): C 174.100 174.100 174.860 -0.760 RESID 90 (K): CA 54.900 54.900 55.294 -0.394 RESID 90 (K): CB 36.300 36.300 36.290 0.010 RESID 91 (W): N 124.600 124.600 124.659 -0.059 RESID 91 (W): HA 5.100 5.100 4.840 0.260 RESID 91 (W): C 174.600 174.600 174.886 -0.286 RESID 91 (W): CA 54.900 54.900 56.163 -1.263 RESID 91 (W): CB 30.800 30.800 30.254 0.546 RESID 92 (I): N 118.000 118.000 125.380 -7.380 RESID 92 (I): HA 4.560 4.560 4.686 -0.126 RESID 92 (I): C 176.300 176.300 174.498 1.802 RESID 92 (I): CA 60.800 60.800 59.068 1.732 RESID 92 (I): CB 42.100 42.100 38.303 3.796 RESID 93 (Y): N 127.700 127.700 125.626 2.074 RESID 93 (Y): HA 5.850 5.850 5.695 0.155 RESID 93 (Y): C 175.300 175.300 173.368 1.932 RESID 93 (Y): CA 57.100 57.100 55.089 2.011 RESID 93 (Y): CB 40.800 40.800 42.254 -1.454 RESID 94 (S): N 117.900 117.900 115.276 2.624 RESID 94 (S): HA 5.510 5.510 4.783 0.727 RESID 94 (S): C 172.700 172.700 173.325 -0.625 RESID 94 (S): CA 57.300 57.300 56.519 0.781 RESID 94 (S): CB 65.600 65.600 66.328 -0.728 RESID 95 (M): N 119.600 119.600 121.826 -2.226 RESID 95 (M): HA 5.840 5.840 4.921 0.919 RESID 95 (M): C 173.800 173.800 175.624 -1.824 RESID 95 (M): CA 54.200 54.200 54.612 -0.412 RESID 95 (M): CB 37.400 37.400 33.385 4.015 RESID 96 (E): N 119.100 119.100 124.014 -4.914 RESID 96 (E): HA 4.970 4.970 4.810 0.160 RESID 96 (E): CA 52.900 52.900 53.424 -0.524 RESID 96 (E): CB 33.000 33.000 30.508 2.492 RESID 97 (P): HA 4.820 4.820 4.413 0.407 RESID 97 (P): C 176.300 176.300 176.455 -0.155 RESID 97 (P): CA 63.100 63.100 62.742 0.358 RESID 97 (P): CB 32.700 32.700 31.684 1.016 RESID 98 (L): N 122.900 122.900 126.796 -3.896 RESID 98 (L): HA 4.530 4.530 4.453 0.077 RESID 98 (L): C 176.200 176.200 177.728 -1.528 RESID 98 (L): CA 54.200 54.200 54.390 -0.190 RESID 98 (L): CB 44.100 44.100 42.310 1.790 RESID 99 (E): N 124.700 124.700 119.070 5.630 RESID 99 (E): HA 3.860 3.860 4.168 -0.308 RESID 99 (E): C 176.900 176.900 178.690 -1.790 RESID 99 (E): CA 59.500 59.500 58.966 0.534 RESID 99 (E): CB 28.000 28.000 29.964 -1.964 RESID 100 (E): N 118.200 118.200 117.237 0.963 RESID 100 (E): HA 4.430 4.430 4.243 0.187 RESID 100 (E): C 176.200 176.200 176.869 -0.669 RESID 100 (E): CA 56.400 56.400 56.999 -0.599 RESID 100 (E): CB 29.900 29.900 29.942 -0.042 RESID 101 (G): N 110.100 110.100 105.319 4.781 RESID 101 (G): C 174.100 174.100 173.093 1.007 RESID 101 (G): CA 45.000 45.000 44.980 0.020 RESID 102 (T): N 120.200 120.200 116.574 3.626 RESID 102 (T): HA 4.850 4.850 4.911 -0.061 RESID 102 (T): C 172.700 172.700 173.531 -0.831 RESID 102 (T): CA 63.700 63.700 62.190 1.510 RESID 102 (T): CB 73.600 73.600 72.057 1.543 RESID 103 (V): N 125.600 125.600 127.477 -1.877 RESID 103 (V): HA 4.910 4.910 4.444 0.466 RESID 103 (V): C 175.000 175.000 175.034 -0.034 RESID 103 (V): CA 61.300 61.300 61.756 -0.456 RESID 103 (V): CB 32.700 32.700 31.292 1.408 RESID 104 (L): N 133.900 133.900 131.517 2.383 RESID 104 (L): HA 5.140 5.140 5.112 0.028 RESID 104 (L): C 173.800 173.800 175.973 -2.173 RESID 104 (L): CA 53.300 53.300 53.383 -0.083 RESID 104 (L): CB 46.100 46.100 42.164 3.936 RESID 105 (T): N 124.400 124.400 125.237 -0.837 RESID 105 (T): HA 5.210 5.210 4.925 0.285 RESID 105 (T): C 173.500 173.500 173.383 0.117 RESID 105 (T): CA 61.500 61.500 62.262 -0.762 RESID 105 (T): CB 71.100 71.100 69.482 1.618 RESID 106 (E): N 126.900 126.900 129.648 -2.748 RESID 106 (E): HA 5.360 5.360 4.944 0.416 RESID 106 (E): C 173.400 173.400 174.724 -1.324 RESID 106 (E): CA 54.400 54.400 54.981 -0.581 RESID 106 (E): CB 32.000 32.000 32.777 -0.777 RESID 107 (S): N 120.800 120.800 120.996 -0.196 RESID 107 (S): HA 5.470 5.470 5.107 0.363 RESID 107 (S): C 171.600 171.600 173.210 -1.610 RESID 107 (S): CA 56.000 56.000 56.695 -0.695 RESID 107 (S): CB 66.700 66.700 64.683 2.017 RESID 108 (W): N 124.600 124.600 128.419 -3.819 RESID 108 (W): HA 4.680 4.680 4.798 -0.118 RESID 108 (W): C 175.000 175.000 174.747 0.253 RESID 108 (W): CA 55.900 55.900 56.654 -0.754 RESID 108 (W): CB 33.600 33.600 31.199 2.401 RESID 109 (E): N 127.200 127.200 129.835 -2.635 RESID 109 (E): HA 4.500 4.500 4.322 0.178 RESID 109 (E): C 172.300 172.300 173.774 -1.474 RESID 109 (E): CA 54.100 54.100 54.558 -0.458 RESID 109 (E): CB 32.900 32.900 32.610 0.290 RESID 110 (F): N 129.400 129.400 129.330 0.070 RESID 110 (F): HA 4.690 4.690 4.626 0.064 RESID 110 (F): C 177.100 177.100 174.113 2.987 RESID 110 (F): CA 54.000 54.000 56.005 -2.006 RESID 110 (F): CB 38.500 38.500 40.873 -2.373 RESID 111 (T): N 117.800 117.800 125.330 -7.530 RESID 111 (T): HA 4.510 4.510 4.577 -0.067 RESID 111 (T): CA 61.800 61.800 60.678 1.122 RESID 111 (T): CB 66.100 66.100 68.339 -2.239 RESID 113 (K): HA 3.990 3.990 4.525 -0.535 RESID 113 (K): C 179.200 179.200 177.756 1.444 RESID 114 (G): N 110.100 110.100 107.978 2.122 RESID 114 (G): CA 47.100 47.100 46.820 0.280 RESID 115 (Q): N 121.100 121.100 120.403 0.697 RESID 115 (Q): HA 4.010 4.010 4.332 -0.322 RESID 115 (Q): C 178.000 178.000 177.671 0.329 RESID 115 (Q): CA 59.900 59.900 58.588 1.312 RESID 115 (Q): CB 29.400 29.400 28.842 0.558 RESID 116 (R): HA 4.140 4.140 4.142 -0.002 RESID 116 (R): C 177.900 177.900 178.389 -0.489 RESID 116 (R): CA 59.500 59.500 59.837 -0.338 RESID 116 (R): CB 30.000 30.000 29.879 0.121 RESID 117 (F): N 120.800 120.800 119.048 1.752 RESID 117 (F): HA 4.470 4.470 4.290 0.180 RESID 117 (F): C 178.100 178.100 177.141 0.959 RESID 117 (F): CA 61.200 61.200 61.401 -0.201 RESID 117 (F): CB 39.000 39.000 39.053 -0.053 RESID 118 (F): N 119.600 119.600 119.011 0.589 RESID 118 (F): HA 4.230 4.230 4.130 0.100 RESID 118 (F): C 178.500 178.500 177.277 1.223 RESID 118 (F): CA 62.300 62.300 60.636 1.664 RESID 118 (F): CB 39.200 39.200 39.143 0.057 RESID 119 (H): N 120.900 120.900 120.472 0.428 RESID 119 (H): HA 4.620 4.620 4.232 0.388 RESID 119 (H): C 178.500 178.500 176.611 1.889 RESID 119 (H): CA 59.900 59.900 60.222 -0.322 RESID 119 (H): CB 29.700 29.700 30.098 -0.397 RESID 120 (D): N 120.400 120.400 118.182 2.218 RESID 120 (D): HA 4.330 4.330 4.445 -0.115 RESID 120 (D): C 177.500 177.500 177.725 -0.225 RESID 120 (D): CA 57.200 57.200 56.023 1.177 RESID 120 (D): CB 40.500 40.500 41.244 -0.744 RESID 121 (K): N 118.100 118.100 118.905 -0.805 RESID 121 (K): HA 3.810 3.810 3.797 0.013 RESID 121 (K): C 178.200 178.200 176.785 1.415 RESID 121 (K): CA 58.100 58.100 57.868 0.232 RESID 121 (K): CB 33.200 33.200 33.062 0.138 RESID 122 (F): N 112.800 112.800 118.261 -5.461 RESID 122 (F): HA 4.680 4.680 4.554 0.126 RESID 122 (F): C 177.600 177.600 175.611 1.989 RESID 122 (F): CA 58.100 58.100 56.207 1.893 RESID 122 (F): CB 40.000 40.000 39.505 0.494 RESID 123 (G): N 112.200 112.200 110.726 1.474 RESID 123 (G): CA 47.300 47.300 46.865 0.435 RESID 124 (D): HA 4.580 4.580 4.358 0.222 RESID 124 (D): C 177.700 177.700 178.487 -0.787 RESID 124 (D): CA 56.800 56.800 57.682 -0.882 RESID 124 (D): CB 40.100 40.100 40.203 -0.103 RESID 125 (K): N 118.400 118.400 117.887 0.513 RESID 125 (K): HA 4.670 4.670 4.342 0.328 RESID 125 (K): C 177.100 177.100 178.394 -1.294 RESID 125 (K): CA 56.000 56.000 58.476 -2.476 RESID 125 (K): CB 32.300 32.300 32.201 0.099 RESID 126 (S): N 116.600 116.600 116.273 0.327 RESID 126 (S): HA 3.830 3.830 4.516 -0.686 RESID 126 (S): C 175.700 175.700 176.568 -0.868 RESID 126 (S): CA 62.700 62.700 61.093 1.607 RESID 126 (S): CB 63.000 63.000 62.484 0.516 RESID 127 (I): N 122.300 122.300 120.723 1.577 RESID 127 (I): HA 3.810 3.810 3.727 0.083 RESID 127 (I): C 178.500 178.500 177.695 0.805 RESID 127 (I): CA 65.000 65.000 65.323 -0.323 RESID 127 (I): CB 36.800 36.800 37.771 -0.971 RESID 128 (E): N 120.500 120.500 118.375 2.125 RESID 128 (E): HA 4.100 4.100 4.393 -0.293 RESID 128 (E): C 179.400 179.400 179.341 0.059 RESID 128 (E): CA 59.300 59.300 58.369 0.931 RESID 128 (E): CB 29.700 29.700 29.564 0.136 RESID 129 (E): N 118.800 118.800 120.808 -2.008 RESID 129 (E): HA 3.910 3.910 4.227 -0.317 RESID 129 (E): C 179.900 179.900 178.271 1.629 RESID 129 (E): CA 59.000 59.000 58.781 0.219 RESID 129 (E): CB 29.200 29.200 29.144 0.056 RESID 130 (I): N 122.700 122.700 120.724 1.976 RESID 130 (I): HA 3.480 3.480 3.646 -0.166 RESID 130 (I): C 177.600 177.600 177.580 0.020 RESID 130 (I): CA 66.400 66.400 64.755 1.645 RESID 130 (I): CB 38.300 38.300 38.028 0.272 RESID 131 (E): N 120.100 120.100 119.590 0.510 RESID 131 (E): HA 4.390 4.390 3.953 0.437 RESID 131 (E): C 178.800 178.800 178.807 -0.007 RESID 131 (E): CA 58.600 58.600 59.885 -1.285 RESID 131 (E): CB 28.900 28.900 29.382 -0.482 RESID 132 (K): N 118.300 118.300 118.742 -0.442 RESID 132 (K): HA 3.960 3.960 3.995 -0.035 RESID 132 (K): C 180.400 180.400 179.605 0.795 RESID 132 (K): CA 60.300 60.300 59.234 1.066 RESID 132 (K): CB 32.700 32.700 32.311 0.389 RESID 133 (R): N 118.400 118.400 118.607 -0.207 RESID 133 (R): HA 4.060 4.060 4.048 0.012 RESID 133 (R): C 178.600 178.600 178.544 0.056 RESID 133 (R): CA 58.000 58.000 59.228 -1.228 RESID 133 (R): CB 29.400 29.400 30.289 -0.889 RESID 134 (R): N 122.500 122.500 120.356 2.144 RESID 134 (R): HA 3.610 3.610 4.045 -0.435 RESID 134 (R): C 177.600 177.600 178.476 -0.876 RESID 134 (R): CA 59.400 59.400 58.922 0.478 RESID 134 (R): CB 31.000 31.000 29.784 1.216 RESID 135 (L): N 118.200 118.200 119.612 -1.412 RESID 135 (L): HA 3.810 3.810 4.040 -0.230 RESID 135 (L): C 179.700 179.700 178.585 1.115 RESID 135 (L): CA 57.700 57.700 56.824 0.876 RESID 135 (L): CB 41.400 41.400 41.538 -0.138 RESID 136 (A): N 120.400 120.400 121.538 -1.138 RESID 136 (A): HA 4.030 4.030 3.884 0.146 RESID 136 (A): C 180.500 180.500 179.114 1.386 RESID 136 (A): CA 54.700 54.700 55.120 -0.420 RESID 136 (A): CB 18.100 18.100 17.738 0.362 RESID 137 (A): N 123.200 123.200 120.370 2.830 RESID 137 (A): HA 3.900 3.900 3.743 0.157 RESID 137 (A): C 178.700 178.700 179.231 -0.531 RESID 137 (A): CA 55.300 55.300 54.293 1.007 RESID 137 (A): CB 15.800 15.800 17.902 -2.103 RESID 138 (I): N 115.400 115.400 116.946 -1.546 RESID 138 (I): HA 2.830 2.830 1.846 0.984 RESID 138 (I): C 177.800 177.800 177.599 0.201 RESID 138 (I): CA 64.200 64.200 63.832 0.368 RESID 138 (I): CB 37.400 37.400 37.627 -0.227 RESID 139 (T): N 109.500 109.500 113.801 -4.301 RESID 139 (T): HA 4.150 4.150 4.264 -0.114 RESID 139 (T): C 177.300 177.300 176.489 0.811 RESID 139 (T): CA 64.000 64.000 65.504 -1.504 RESID 139 (T): CB 69.600 69.600 69.235 0.365 RESID 140 (G): N 110.800 110.800 110.565 0.235 RESID 140 (G): C 176.700 176.700 175.377 1.323 RESID 140 (G): CA 46.800 46.800 46.584 0.216 RESID 141 (I): N 122.700 122.700 122.462 0.238 RESID 141 (I): HA 4.160 4.160 4.021 0.139 RESID 141 (I): CA 68.300 68.300 66.672 1.628 RESID 141 (I): CB 36.300 36.300 36.099 0.201 RESID 142 (P): HA 4.350 4.350 4.599 -0.249 RESID 142 (P): C 179.300 179.300 179.014 0.286 RESID 142 (P): CA 66.700 66.700 66.112 0.588 RESID 142 (P): CB 31.200 31.200 31.144 0.056 RESID 143 (E): N 113.900 113.900 119.239 -5.339 RESID 143 (E): HA 4.170 4.170 4.120 0.050 RESID 143 (E): C 179.600 179.600 178.685 0.915 RESID 143 (E): CA 59.300 59.300 59.601 -0.301 RESID 143 (E): CB 30.000 30.000 29.279 0.721 RESID 144 (T): N 119.900 119.900 117.895 2.005 RESID 144 (T): HA 4.290 4.290 4.063 0.227 RESID 144 (T): C 175.800 175.800 176.785 -0.985 RESID 144 (T): CA 67.000 67.000 67.127 -0.127 RESID 144 (T): CB 69.500 69.500 68.555 0.945 RESID 145 (L): N 120.300 120.300 121.417 -1.117 RESID 145 (L): HA 3.910 3.910 4.032 -0.122 RESID 145 (L): C 178.700 178.700 178.722 -0.022 RESID 145 (L): CA 58.600 58.600 58.122 0.478 RESID 145 (L): CB 40.500 40.500 40.988 -0.488 RESID 146 (V): N 117.600 117.600 118.763 -1.163 RESID 146 (V): HA 3.680 3.680 3.709 -0.029 RESID 146 (V): C 177.700 177.700 178.046 -0.346 RESID 146 (V): CA 66.100 66.100 66.130 -0.030 RESID 146 (V): CB 32.000 32.000 31.600 0.400 RESID 147 (A): N 123.600 123.600 123.139 0.461 RESID 147 (A): HA 4.230 4.230 4.060 0.170 RESID 147 (A): C 180.400 180.400 179.701 0.699 RESID 147 (A): CA 55.600 55.600 55.342 0.258 RESID 147 (A): CB 18.800 18.800 18.109 0.691 RESID 148 (I): N 119.600 119.600 119.588 0.012 RESID 148 (I): HA 3.310 3.310 3.674 -0.364 RESID 148 (I): C 177.100 177.100 178.046 -0.946 RESID 148 (I): CA 66.300 66.300 65.491 0.809 RESID 148 (I): CB 38.200 38.200 37.858 0.342 RESID 149 (Q): N 119.200 119.200 119.153 0.047 RESID 149 (Q): HA 3.670 3.670 3.947 -0.277 RESID 149 (Q): C 178.000 178.000 178.198 -0.198 RESID 149 (Q): CA 60.100 60.100 59.432 0.668 RESID 149 (Q): CB 29.600 29.600 28.575 1.025 RESID 150 (R): N 120.500 120.500 119.805 0.695 RESID 150 (R): HA 4.050 4.050 4.252 -0.202 RESID 150 (R): C 179.000 179.000 178.789 0.211 RESID 150 (R): CA 59.300 59.300 59.373 -0.073 RESID 150 (R): CB 30.000 30.000 30.200 -0.200 RESID 151 (I): N 119.100 119.100 120.355 -1.255 RESID 151 (I): HA 3.650 3.650 3.830 -0.180 RESID 151 (I): C 178.500 178.500 177.645 0.855 RESID 151 (I): CA 65.300 65.300 64.326 0.974 RESID 151 (I): CB 39.000 39.000 38.068 0.932 RESID 152 (L): N 117.100 117.100 120.590 -3.490 RESID 152 (L): HA 4.080 4.080 3.854 0.226 RESID 152 (L): C 178.700 178.700 178.861 -0.161 RESID 152 (L): CA 57.000 57.000 58.241 -1.241 RESID 152 (L): CB 42.900 42.900 41.714 1.186 RESID 153 (E): N 117.800 117.800 119.226 -1.426 RESID 153 (E): HA 4.170 4.170 3.896 0.274 RESID 153 (E): C 178.300 178.300 179.212 -0.912 RESID 153 (E): CA 58.700 58.700 59.572 -0.872 RESID 153 (E): CB 29.300 29.300 29.556 -0.256 RESID 154 (V): N 119.500 119.500 119.032 0.468 RESID 154 (V): HA 4.000 4.000 3.644 0.356 RESID 154 (V): C 177.500 177.500 178.647 -1.147 RESID 154 (V): CA 64.700 64.700 66.129 -1.429 RESID 154 (V): CB 32.200 32.200 31.143 1.057 RESID 155 (E): N 121.300 121.300 120.322 0.978 RESID 155 (E): HA 4.180 4.180 4.323 -0.143 RESID 155 (E): C 177.600 177.600 179.224 -1.624 RESID 155 (E): CA 58.000 58.000 58.732 -0.732 RESID 155 (E): CB 29.700 29.700 29.478 0.222 RESID 156 (L): N 120.800 120.800 119.718 1.082 RESID 156 (L): HA 4.230 4.230 4.121 0.109 RESID 156 (L): C 178.000 178.000 178.489 -0.489 RESID 156 (L): CA 56.200 56.200 57.070 -0.870 RESID 156 (L): CB 42.300 42.300 41.777 0.523 RESID 157 (E): N 119.700 119.700 116.298 3.402 RESID 157 (E): HA 4.130 4.130 3.901 0.229 RESID 157 (E): C 177.000 177.000 177.313 -0.313 RESID 157 (E): CA 57.400 57.400 57.869 -0.469 RESID 157 (E): CB 29.800 29.800 29.158 0.642 RESID 158 (H): N 117.700 117.700 118.420 -0.720 RESID 158 (H): HA 4.630 4.630 4.529 0.101 RESID 158 (H): C 173.900 173.900 174.283 -0.383 RESID 158 (H): CA 56.000 56.000 55.289 0.711 RESID 158 (H): CB 30.000 30.000 27.733 2.267 RESID 159 (H): N 125.200 125.200 118.212 6.988 RESID 159 (H): HA 4.440 4.440 4.329 0.111 RESID 159 (H): CA 57.300 57.300 57.059 0.241 RESID 159 (H): CB 28.800 28.800 28.418 0.383 N HA C CA CB H RESID 3 (K): ----- 0.437 0.937 -0.471 2.519 ----- RESID 4 (S): 6.546 -0.024 0.511 0.939 0.483 ----- RESID 5 (L): 1.302 0.136 0.317 -0.304 1.236 ----- RESID 6 (T): -7.654 0.531 1.378 -0.972 2.087 ----- RESID 7 (F): -3.876 -0.198 -0.785 2.269 0.211 ----- RESID 8 (E): 0.171 0.336 -1.564 0.039 0.338 ----- RESID 9 (D): -1.483 0.046 -0.355 -0.676 0.676 ----- RESID 10 (S): -3.475 0.485 -0.514 -0.234 2.021 ----- RESID 11 (I): -0.724 0.159 -2.224 0.255 1.248 ----- RESID 12 (N): -2.022 0.343 -0.241 -0.595 0.440 ----- RESID 13 (I): -2.355 0.143 -1.135 -0.214 2.114 ----- RESID 14 (A): 8.481 0.464 -1.631 -2.392 -2.585 ----- RESID 15 (A): 2.195 0.189 ----- 0.978 1.856 ----- RESID 16 (P): ----- 0.507 1.446 -0.215 0.568 ----- RESID 17 (I): 3.335 0.308 -1.059 0.638 0.490 ----- RESID 18 (N): -0.339 0.247 0.984 -0.694 -0.744 ----- RESID 19 (Q): 0.868 -0.004 -0.171 -0.394 -0.118 ----- RESID 20 (V): -0.753 -0.206 -0.285 -0.994 -0.747 ----- RESID 21 (Y): -1.482 -0.484 0.768 1.867 0.369 ----- RESID 22 (A): -0.827 -0.042 -0.822 -0.160 -0.074 ----- RESID 23 (L): 0.086 -0.073 -1.371 2.581 1.109 ----- RESID 24 (V): 9.506 -0.366 -1.371 -0.771 -1.550 ----- RESID 25 (S): -3.139 -1.344 ----- -2.121 1.080 ----- RESID 26 (D): ----- 0.052 -0.423 -1.878 -4.852 ----- RESID 27 (I): 11.507 -1.176 3.299 0.329 -2.374 ----- RESID 28 (T): -3.849 0.112 0.339 -0.021 -0.824 ----- RESID 29 (R): 0.064 0.341 ----- -1.907 0.301 ----- RESID 30 (T): ----- 1.694 -1.353 2.412 -0.575 ----- RESID 31 (G): -4.470 ----- 0.186 1.210 ----- ----- RESID 32 (E): -5.989 0.037 -0.600 1.020 -0.403 ----- RESID 33 (W): -9.349 0.310 -0.144 -0.052 2.442 ----- RESID 34 (S): 1.482 0.660 ----- -3.840 1.058 ----- RESID 35 (P): ----- -0.188 -0.035 2.065 -0.378 ----- RESID 36 (V): 0.329 -0.054 -1.872 0.240 0.961 ----- RESID 37 (C): 0.705 0.111 -1.482 -1.360 0.030 ----- RESID 38 (E): 1.061 0.014 -0.192 -0.734 1.474 ----- RESID 39 (K): -0.363 0.068 -0.312 0.025 1.100 ----- RESID 40 (C): 2.258 0.834 0.822 -0.714 0.706 ----- RESID 41 (W): -2.533 0.089 0.207 0.245 0.580 ----- RESID 42 (W): 4.281 -0.049 1.700 1.843 -0.855 ----- RESID 43 (D): 2.505 0.465 -0.668 1.343 -0.573 ----- RESID 44 (E): 1.118 0.223 -0.492 -0.902 1.409 ----- RESID 45 (D): -0.772 0.085 -1.735 -0.535 -0.723 ----- RESID 46 (E): 0.057 0.087 -1.911 -0.490 -0.190 ----- RESID 47 (G): -1.055 ----- ----- -0.920 ----- ----- RESID 48 (P): ----- -0.024 -2.732 0.563 -1.398 ----- RESID 49 (V): 4.961 0.050 -0.181 0.393 1.073 ----- RESID 50 (V): -0.112 -0.488 0.284 1.989 0.257 ----- RESID 51 (G): -1.125 ----- -0.174 -0.069 ----- ----- RESID 52 (A): -1.663 0.319 1.424 -0.340 3.282 ----- RESID 53 (H): -0.605 0.136 0.183 1.118 0.240 ----- RESID 54 (F): -4.779 0.326 -1.250 -2.612 -2.004 ----- RESID 55 (T): 1.589 0.324 -1.607 -0.867 0.439 ----- RESID 56 (G): 0.992 ----- -0.995 -0.817 ----- ----- RESID 57 (R): 3.680 -0.070 -0.853 -0.396 -1.710 ----- RESID 58 (N): 2.880 -0.231 -0.056 -1.287 -3.059 ----- RESID 59 (V): -5.144 0.148 1.594 2.667 1.579 ----- RESID 60 (T): -1.494 -0.007 ----- 0.012 -0.175 ----- RESID 61 (P): ----- 0.042 -0.262 0.687 -0.357 ----- RESID 62 (E): -4.931 0.081 0.188 -0.063 0.853 ----- RESID 63 (R): 2.869 0.181 0.533 2.057 2.340 ----- RESID 64 (T): 1.271 0.489 0.245 -0.461 1.226 ----- RESID 65 (W): 1.542 0.015 -0.644 2.655 2.619 ----- RESID 66 (E): -3.027 1.238 1.220 -2.010 1.778 ----- RESID 67 (T): -5.301 0.413 -0.565 -0.940 2.286 ----- RESID 68 (R): -2.420 0.113 -0.052 -0.203 0.079 ----- RESID 69 (S): 1.310 0.373 -2.278 1.327 2.624 ----- RESID 70 (E): -5.335 0.073 -0.708 -1.565 3.135 ----- RESID 71 (V): -0.493 -0.049 0.797 0.489 1.234 ----- RESID 72 (I): -3.459 0.357 -0.303 -0.101 0.913 ----- RESID 73 (V): 1.414 -0.143 -1.418 0.689 -1.272 ----- RESID 74 (A): 1.733 0.658 -0.498 1.532 -3.053 ----- RESID 75 (E): 2.311 0.400 ----- -0.224 0.443 ----- RESID 76 (P): ----- -1.608 ----- -1.266 -0.063 ----- RESID 77 (N): ----- -0.776 -1.061 1.422 -1.962 ----- RESID 78 (R): -6.043 0.409 2.123 1.573 2.050 ----- RESID 79 (C): 0.206 0.853 -0.109 -0.619 -1.817 ----- RESID 80 (F): 7.921 0.431 -1.268 1.084 0.392 ----- RESID 81 (G): 3.962 ----- -0.001 1.472 ----- ----- RESID 82 (W): -0.649 -0.028 -2.435 2.607 1.379 ----- RESID 83 (S): -2.233 0.381 -0.229 -2.321 2.204 ----- RESID 84 (V): -1.906 0.573 -0.977 -1.382 1.680 ----- RESID 85 (T): 7.696 0.079 -1.090 -1.507 -0.915 ----- RESID 86 (D): -4.022 -0.482 1.074 0.378 -2.710 ----- RESID 87 (G): -3.981 ----- 0.414 0.320 ----- ----- RESID 88 (N): 1.225 -0.316 -0.282 0.071 -1.102 ----- RESID 89 (V): -1.359 0.744 0.323 -1.529 2.336 ----- RESID 90 (K): 0.905 -0.066 -0.760 -0.394 0.010 ----- RESID 91 (W): -0.059 0.260 -0.286 -1.263 0.546 ----- RESID 92 (I): -7.380 -0.126 1.802 1.732 3.796 ----- RESID 93 (Y): 2.074 0.155 1.932 2.011 -1.454 ----- RESID 94 (S): 2.624 0.727 -0.625 0.781 -0.728 ----- RESID 95 (M): -2.226 0.919 -1.824 -0.412 4.015 ----- RESID 96 (E): -4.914 0.160 ----- -0.524 2.492 ----- RESID 97 (P): ----- 0.407 -0.155 0.358 1.016 ----- RESID 98 (L): -3.896 0.077 -1.528 -0.190 1.790 ----- RESID 99 (E): 5.630 -0.308 -1.790 0.534 -1.964 ----- RESID 100 (E): 0.963 0.187 -0.669 -0.599 -0.042 ----- RESID 101 (G): 4.781 ----- 1.007 0.020 ----- ----- RESID 102 (T): 3.626 -0.061 -0.831 1.510 1.543 ----- RESID 103 (V): -1.877 0.466 -0.034 -0.456 1.408 ----- RESID 104 (L): 2.383 0.028 -2.173 -0.083 3.936 ----- RESID 105 (T): -0.837 0.285 0.117 -0.762 1.618 ----- RESID 106 (E): -2.748 0.416 -1.324 -0.581 -0.777 ----- RESID 107 (S): -0.196 0.363 -1.610 -0.695 2.017 ----- RESID 108 (W): -3.819 -0.118 0.253 -0.754 2.401 ----- RESID 109 (E): -2.635 0.178 -1.474 -0.458 0.290 ----- RESID 110 (F): 0.070 0.064 2.987 -2.006 -2.373 ----- RESID 111 (T): -7.530 -0.067 ----- 1.122 -2.239 ----- RESID 113 (K): ----- -0.535 1.444 ----- ----- ----- RESID 114 (G): 2.122 ----- ----- 0.280 ----- ----- RESID 115 (Q): 0.697 -0.322 0.329 1.312 0.558 ----- RESID 116 (R): ----- -0.002 -0.489 -0.338 0.121 ----- RESID 117 (F): 1.752 0.180 0.959 -0.201 -0.053 ----- RESID 118 (F): 0.589 0.100 1.223 1.664 0.057 ----- RESID 119 (H): 0.428 0.388 1.889 -0.322 -0.397 ----- RESID 120 (D): 2.218 -0.115 -0.225 1.177 -0.744 ----- RESID 121 (K): -0.805 0.013 1.415 0.232 0.138 ----- RESID 122 (F): -5.461 0.126 1.989 1.893 0.494 ----- RESID 123 (G): 1.474 ----- ----- 0.435 ----- ----- RESID 124 (D): ----- 0.222 -0.787 -0.882 -0.103 ----- RESID 125 (K): 0.513 0.328 -1.294 -2.476 0.099 ----- RESID 126 (S): 0.327 -0.686 -0.868 1.607 0.516 ----- RESID 127 (I): 1.577 0.083 0.805 -0.323 -0.971 ----- RESID 128 (E): 2.125 -0.293 0.059 0.931 0.136 ----- RESID 129 (E): -2.008 -0.317 1.629 0.219 0.056 ----- RESID 130 (I): 1.976 -0.166 0.020 1.645 0.272 ----- RESID 131 (E): 0.510 0.437 -0.007 -1.285 -0.482 ----- RESID 132 (K): -0.442 -0.035 0.795 1.066 0.389 ----- RESID 133 (R): -0.207 0.012 0.056 -1.228 -0.889 ----- RESID 134 (R): 2.144 -0.435 -0.876 0.478 1.216 ----- RESID 135 (L): -1.412 -0.230 1.115 0.876 -0.138 ----- RESID 136 (A): -1.138 0.146 1.386 -0.420 0.362 ----- RESID 137 (A): 2.830 0.157 -0.531 1.007 -2.103 ----- RESID 138 (I): -1.546 0.984 0.201 0.368 -0.227 ----- RESID 139 (T): -4.301 -0.114 0.811 -1.504 0.365 ----- RESID 140 (G): 0.235 ----- 1.323 0.216 ----- ----- RESID 141 (I): 0.238 0.139 ----- 1.628 0.201 ----- RESID 142 (P): ----- -0.249 0.286 0.588 0.056 ----- RESID 143 (E): -5.339 0.050 0.915 -0.301 0.721 ----- RESID 144 (T): 2.005 0.227 -0.985 -0.127 0.945 ----- RESID 145 (L): -1.117 -0.122 -0.022 0.478 -0.488 ----- RESID 146 (V): -1.163 -0.029 -0.346 -0.030 0.400 ----- RESID 147 (A): 0.461 0.170 0.699 0.258 0.691 ----- RESID 148 (I): 0.012 -0.364 -0.946 0.809 0.342 ----- RESID 149 (Q): 0.047 -0.277 -0.198 0.668 1.025 ----- RESID 150 (R): 0.695 -0.202 0.211 -0.073 -0.200 ----- RESID 151 (I): -1.255 -0.180 0.855 0.974 0.932 ----- RESID 152 (L): -3.490 0.226 -0.161 -1.241 1.186 ----- RESID 153 (E): -1.426 0.274 -0.912 -0.872 -0.256 ----- RESID 154 (V): 0.468 0.356 -1.147 -1.429 1.057 ----- RESID 155 (E): 0.978 -0.143 -1.624 -0.732 0.222 ----- RESID 156 (L): 1.082 0.109 -0.489 -0.870 0.523 ----- RESID 157 (E): 3.402 0.229 -0.313 -0.469 0.642 ----- RESID 158 (H): -0.720 0.101 -0.383 0.711 2.267 ----- RESID 159 (H): 6.988 0.111 ----- 0.241 0.383 ----- DATA CS_STAT_INFO N RMS: 3.372 ppm Count: 142 Average Difference: 0.142 +/- 3.381 ppm DATA CS_STAT_INFO HA RMS: 0.435 ppm Count: 157 Average Difference: -0.099 +/- 0.425 ppm DATA CS_STAT_INFO C RMS: 1.120 ppm Count: 142 Average Difference: 0.160 +/- 1.113 ppm DATA CS_STAT_INFO CA RMS: 1.184 ppm Count: 156 Average Difference: -0.031 +/- 1.188 ppm DATA CS_STAT_INFO CB RMS: 1.489 ppm Count: 146 Average Difference: -0.366 +/- 1.448 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm